data_e24djl03
_audit_creation_date               2024-04-15
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2019/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C61 H91 Cu Mg N4 O2'
_chemical_formula_sum              'C61 H91 Cu Mg N4 O2'
_chemical_formula_weight           1000.22
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mg' 'Mg' 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     17.5930(2)
_cell_length_b                     14.80280(10)
_cell_length_c                     22.5078(2)
_cell_angle_alpha                  90
_cell_angle_beta                   104.1250(10)
_cell_angle_gamma                  90
_cell_volume                       5684.39(9)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      23149
_cell_measurement_temperature      149.9(7)
_cell_measurement_theta_max        30.1870
_cell_measurement_theta_min        3.0200
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.440
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.97951
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.169
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2168
_exptl_crystal_size_max            0.569
_exptl_crystal_size_mid            0.405
_exptl_crystal_size_min            0.329
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0289
_diffrn_reflns_av_unetI/netI       0.0341
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.879
_diffrn_reflns_limit_h_max         23
_diffrn_reflns_limit_h_min         -24
_diffrn_reflns_limit_k_max         19
_diffrn_reflns_limit_k_min         -20
_diffrn_reflns_limit_l_max         31
_diffrn_reflns_limit_l_min         -29
_diffrn_reflns_number              54882
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.879
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           30.409
_diffrn_reflns_theta_min           2.984
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        149.9(7)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   16.1468
_diffrn_detector_type              EosS2
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.879
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'New Xcalibur, EosS2'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  11597
_reflns_number_total               15106
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.923
_refine_diff_density_min           -0.943
_refine_diff_density_rms           0.056
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.070
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       696
_refine_ls_number_reflns           15106
_refine_ls_number_restraints       80
_refine_ls_R_factor_all            0.0687
_refine_ls_R_factor_gt             0.0462
_refine_ls_restrained_S_all        1.070
_refine_ls_shift/su_max            0.002
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0474P)²+3.7624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1088
_refine_ls_wR_factor_ref           0.1200
_refine_special_details            
;
The bridging ethoxy carbon atoms were treated for 82:18 disorder. All 
hydrogen atoms were included at calculated positions with the exception 
of those attached to C58 and C60 (82% occupancy). These latter four were 
located and each refined at a distance of 0.98Å from the relevant 
parent atom. Distance and ADP restraints were employed, on merit, in 
disordered regions to assist convergence.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C60-H60A = C60-H60B = C58-H58B = C58-H58A
 0.98 with sigma of 0.005
 O1-C58A \\sim O1-C58
 with sigma of 0.005
 C59-C58 \\sim C59A-C58A
 with sigma of 0.005
 O2-C60 \\sim O2-C60A
 with sigma of 0.005
 C61-C60 \\sim C61A-C60A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C58 \\sim C59 \\sim C58A \\sim C59A: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.01 within 2A
C60 \\sim C61 \\sim C60A \\sim C61A: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.01 within 2A
4. Others
 Fixed Sof: C58(0.82) H58A(0.82) H58B(0.82) C59(0.82) H59A(0.82) H59B(0.82)
 H59C(0.82) C60(0.82) H60A(0.82) H60B(0.82) C61(0.82) H61A(0.82) H61B(0.82)
 H61C(0.82) C58A(0.18) H58C(0.18) H58D(0.18) C59A(0.18) H59D(0.18) H59E(0.18)
 H59F(0.18) C60A(0.18) H60C(0.18) H60D(0.18) C61A(0.18) H61D(0.18) H61E(0.18)
 H61F(0.18)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26), C40(H40), C43(H43), C52(H52), C55(H55)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C58A(H58C,H58D), C60A(H60C,H60D)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C30(H30), C36(H36),
 C37(H37), C38(H38), C48(H48), C49(H49), C50(H50)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C59(H59A,
 H59B,H59C), C61(H61A,H61B,H61C), C59A(H59D,H59E,H59F), C61A(H61D,H61E,H61F)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Cu1 Cu 0.24519(2) 0.54450(2) 0.70386(2) 0.02413(7) Uani 1 1 d . . . . .
 Mg1 Mg 0.23157(3) 0.37902(4) 0.77456(2) 0.01712(12) Uani 1 1 d . . . . .
 O1 O 0.31689(7) 0.44077(9) 0.75434(6) 0.0249(3) Uani 1 1 d D . . . .
 O2 O 0.16384(7) 0.46737(8) 0.72524(6) 0.0241(3) Uani 1 1 d D . . . .
 N1 N 0.28284(9) 0.66157(9) 0.61244(6) 0.0205(3) Uani 1 1 d . . . . .
 N2 N 0.30599(9) 0.72143(10) 0.70925(7) 0.0214(3) Uani 1 1 d . . . . .
 N3 N 0.21656(8) 0.36314(9) 0.86289(6) 0.0179(3) Uani 1 1 d . . . . .
 N4 N 0.21740(8) 0.24090(9) 0.75893(6) 0.0179(3) Uani 1 1 d . . . . .
 C1 C 0.27782(10) 0.65131(11) 0.67117(8) 0.0194(3) Uani 1 1 d . . . . .
 C2 C 0.31649(12) 0.74237(12) 0.59003(8) 0.0273(4) Uani 1 1 d . . . . .
 H2A H 0.274860 0.788012 0.575908 0.033 Uiso 1 1 calc R U . . .
 H2B H 0.338077 0.725710 0.554821 0.033 Uiso 1 1 calc R U . . .
 C3 C 0.38022(12) 0.78165(14) 0.64010(9) 0.0317(4) Uani 1 1 d . . . . .
 H3A H 0.424005 0.738143 0.652239 0.038 Uiso 1 1 calc R U . . .
 H3B H 0.400617 0.837766 0.625729 0.038 Uiso 1 1 calc R U . . .
 C4 C 0.34633(12) 0.80159(13) 0.69325(9) 0.0298(4) Uani 1 1 d . . . . .
 H4A H 0.388676 0.819907 0.728884 0.036 Uiso 1 1 calc R U . . .
 H4B H 0.308748 0.852304 0.682848 0.036 Uiso 1 1 calc R U . . .
 C5 C 0.24877(11) 0.59837(12) 0.56403(8) 0.0236(4) Uani 1 1 d . . . . .
 C6 C 0.16723(12) 0.59904(13) 0.53814(9) 0.0289(4) Uani 1 1 d . . . . .
 C7 C 0.13871(13) 0.54664(15) 0.48560(9) 0.0380(5) Uani 1 1 d . . . . .
 H7 H 0.084023 0.546553 0.467212 0.046 Uiso 1 1 calc R U . . .
 C8 C 0.18737(14) 0.49539(16) 0.45985(10) 0.0408(5) Uani 1 1 d . . . . .
 H8 H 0.166387 0.460454 0.424208 0.049 Uiso 1 1 calc R U . . .
 C9 C 0.26684(14) 0.49496(15) 0.48605(9) 0.0359(5) Uani 1 1 d . . . . .
 H9 H 0.300261 0.458813 0.468461 0.043 Uiso 1 1 calc R U . . .
 C10 C 0.29914(12) 0.54669(13) 0.53797(8) 0.0265(4) Uani 1 1 d . . . . .
 C11 C 0.11098(12) 0.65540(14) 0.56408(10) 0.0337(5) Uani 1 1 d . . . . .
 H11 H 0.133847 0.662011 0.609115 0.040 Uiso 1 1 calc R U . . .
 C12 C 0.02992(12) 0.61191(16) 0.55514(11) 0.0407(5) Uani 1 1 d . . . . .
 H12A H 0.002364 0.614364 0.511719 0.061 Uiso 1 1 calc R U . . .
 H12B H -0.000356 0.644775 0.579399 0.061 Uiso 1 1 calc R U . . .
 H12C H 0.035924 0.548788 0.568601 0.061 Uiso 1 1 calc R U . . .
 C13 C 0.10133(15) 0.75042(16) 0.53593(14) 0.0533(7) Uani 1 1 d . . . . .
 H13A H 0.152242 0.781078 0.545179 0.080 Uiso 1 1 calc R U . . .
 H13B H 0.064393 0.785093 0.553204 0.080 Uiso 1 1 calc R U . . .
 H13C H 0.081208 0.745758 0.491422 0.080 Uiso 1 1 calc R U . . .
 C14 C 0.38750(12) 0.54564(13) 0.56259(9) 0.0287(4) Uani 1 1 d . . . . .
 H14 H 0.400871 0.581619 0.601355 0.034 Uiso 1 1 calc R U . . .
 C15 C 0.41826(15) 0.44947(15) 0.57700(11) 0.0409(5) Uani 1 1 d . . . . .
 H15A H 0.411033 0.415127 0.538804 0.061 Uiso 1 1 calc R U . . .
 H15B H 0.389325 0.420095 0.603757 0.061 Uiso 1 1 calc R U . . .
 H15C H 0.474129 0.451553 0.597681 0.061 Uiso 1 1 calc R U . . .
 C16 C 0.42833(14) 0.58948(17) 0.51637(10) 0.0418(5) Uani 1 1 d . . . . .
 H16A H 0.485234 0.588459 0.533153 0.063 Uiso 1 1 calc R U . . .
 H16B H 0.410600 0.652131 0.508847 0.063 Uiso 1 1 calc R U . . .
 H16C H 0.415086 0.555664 0.477785 0.063 Uiso 1 1 calc R U . . .
 C17 C 0.28429(11) 0.73437(12) 0.76697(8) 0.0247(4) Uani 1 1 d . . . . .
 C18 C 0.33957(12) 0.71807(13) 0.82231(9) 0.0279(4) Uani 1 1 d . . . . .
 C19 C 0.32020(14) 0.74453(15) 0.87625(10) 0.0385(5) Uani 1 1 d . . . . .
 H19 H 0.355977 0.732701 0.914464 0.046 Uiso 1 1 calc R U . . .
 C20 C 0.25058(15) 0.78732(17) 0.87547(11) 0.0455(6) Uani 1 1 d . . . . .
 H20 H 0.239292 0.805891 0.912801 0.055 Uiso 1 1 calc R U . . .
 C21 C 0.19751(14) 0.80316(16) 0.82091(12) 0.0434(6) Uani 1 1 d . . . . .
 H21 H 0.149382 0.832204 0.820985 0.052 Uiso 1 1 calc R U . . .
 C22 C 0.21260(12) 0.77751(13) 0.76504(10) 0.0318(4) Uani 1 1 d . . . . .
 C23 C 0.41906(12) 0.67663(13) 0.82518(9) 0.0294(4) Uani 1 1 d . . . . .
 H23 H 0.421307 0.659135 0.782733 0.035 Uiso 1 1 calc R U . . .
 C24 C 0.43212(15) 0.59186(15) 0.86524(10) 0.0404(5) Uani 1 1 d . . . . .
 H24A H 0.484233 0.567078 0.866842 0.061 Uiso 1 1 calc R U . . .
 H24B H 0.392129 0.546733 0.847809 0.061 Uiso 1 1 calc R U . . .
 H24C H 0.428357 0.607451 0.906745 0.061 Uiso 1 1 calc R U . . .
 C25 C 0.48519(14) 0.74461(17) 0.85012(12) 0.0466(6) Uani 1 1 d . . . . .
 H25A H 0.486031 0.759449 0.892706 0.070 Uiso 1 1 calc R U . . .
 H25B H 0.476122 0.799719 0.825260 0.070 Uiso 1 1 calc R U . . .
 H25C H 0.535573 0.718004 0.848283 0.070 Uiso 1 1 calc R U . . .
 C26 C 0.15317(12) 0.79782(13) 0.70552(11) 0.0360(5) Uani 1 1 d . . . . .
 H26 H 0.174614 0.774298 0.671271 0.043 Uiso 1 1 calc R U . . .
 C27 C 0.07598(13) 0.74883(16) 0.70288(13) 0.0475(6) Uani 1 1 d . . . . .
 H27A H 0.085387 0.683570 0.706285 0.071 Uiso 1 1 calc R U . . .
 H27B H 0.038666 0.762258 0.663861 0.071 Uiso 1 1 calc R U . . .
 H27C H 0.054377 0.769252 0.736804 0.071 Uiso 1 1 calc R U . . .
 C28 C 0.13852(16) 0.89917(16) 0.69507(14) 0.0532(7) Uani 1 1 d . . . . .
 H28A H 0.117064 0.924026 0.727908 0.080 Uiso 1 1 calc R U . . .
 H28B H 0.101105 0.908841 0.655515 0.080 Uiso 1 1 calc R U . . .
 H28C H 0.188028 0.929543 0.695090 0.080 Uiso 1 1 calc R U . . .
 C29 C 0.16949(10) 0.29919(12) 0.87449(7) 0.0196(3) Uani 1 1 d . . . . .
 C30 C 0.14060(10) 0.22806(12) 0.83427(8) 0.0209(3) Uani 1 1 d . . . . .
 H30 H 0.097624 0.195941 0.842630 0.025 Uiso 1 1 calc R U . . .
 C31 C 0.16606(10) 0.19759(11) 0.78350(8) 0.0193(3) Uani 1 1 d . . . . .
 C32 C 0.14420(12) 0.29750(14) 0.93415(8) 0.0289(4) Uani 1 1 d . . . . .
 H32A H 0.179676 0.335278 0.964479 0.043 Uiso 1 1 calc R U . . .
 H32B H 0.145935 0.235283 0.949305 0.043 Uiso 1 1 calc R U . . .
 H32C H 0.090629 0.320836 0.927264 0.043 Uiso 1 1 calc R U . . .
 C33 C 0.13295(12) 0.10724(13) 0.75795(9) 0.0296(4) Uani 1 1 d . . . . .
 H33A H 0.124243 0.107656 0.713258 0.044 Uiso 1 1 calc R U . . .
 H33B H 0.083091 0.096470 0.768877 0.044 Uiso 1 1 calc R U . . .
 H33C H 0.170081 0.059160 0.775207 0.044 Uiso 1 1 calc R U . . .
 C34 C 0.25006(10) 0.42783(11) 0.90952(7) 0.0196(3) Uani 1 1 d . . . . .
 C35 C 0.32931(10) 0.41717(12) 0.94077(7) 0.0206(3) Uani 1 1 d . . . . .
 C36 C 0.36334(12) 0.48217(13) 0.98388(8) 0.0262(4) Uani 1 1 d . . . . .
 H36 H 0.416513 0.475658 1.005810 0.031 Uiso 1 1 calc R U . . .
 C37 C 0.32086(13) 0.55593(14) 0.99519(9) 0.0318(4) Uani 1 1 d . . . . .
 H37 H 0.345215 0.600120 1.024246 0.038 Uiso 1 1 calc R U . . .
 C38 C 0.24327(13) 0.56572(14) 0.96448(9) 0.0330(4) Uani 1 1 d . . . . .
 H38 H 0.214664 0.616693 0.972706 0.040 Uiso 1 1 calc R U . . .
 C39 C 0.20613(11) 0.50182(13) 0.92148(8) 0.0256(4) Uani 1 1 d . . . . .
 C40 C 0.37530(11) 0.33530(12) 0.92900(8) 0.0232(4) Uani 1 1 d . . . . .
 H40 H 0.356242 0.319438 0.884662 0.028 Uiso 1 1 calc R U . . .
 C41 C 0.46345(12) 0.35183(15) 0.94143(10) 0.0338(4) Uani 1 1 d . . . . .
 H41A H 0.473239 0.404905 0.918355 0.051 Uiso 1 1 calc R U . . .
 H41B H 0.488837 0.298874 0.928596 0.051 Uiso 1 1 calc R U . . .
 H41C H 0.484851 0.362318 0.985327 0.051 Uiso 1 1 calc R U . . .
 C42 C 0.35956(14) 0.25421(14) 0.96598(11) 0.0389(5) Uani 1 1 d . . . . .
 H42A H 0.375138 0.268701 1.009765 0.058 Uiso 1 1 calc R U . . .
 H42B H 0.389869 0.202244 0.957617 0.058 Uiso 1 1 calc R U . . .
 H42C H 0.303565 0.239539 0.954349 0.058 Uiso 1 1 calc R U . . .
 C43 C 0.12002(12) 0.51497(15) 0.88910(10) 0.0342(5) Uani 1 1 d . . . . .
 H43 H 0.102135 0.459533 0.864219 0.041 Uiso 1 1 calc R U . . .
 C44 C 0.10978(15) 0.59480(17) 0.84529(13) 0.0521(6) Uani 1 1 d . . . . .
 H44A H 0.125540 0.650486 0.868589 0.078 Uiso 1 1 calc R U . . .
 H44B H 0.054684 0.599336 0.822838 0.078 Uiso 1 1 calc R U . . .
 H44C H 0.142518 0.585994 0.816234 0.078 Uiso 1 1 calc R U . . .
 C45 C 0.06813(15) 0.52595(19) 0.93468(13) 0.0516(7) Uani 1 1 d . . . . .
 H45A H 0.078041 0.475908 0.964076 0.077 Uiso 1 1 calc R U . . .
 H45B H 0.012838 0.525613 0.912344 0.077 Uiso 1 1 calc R U . . .
 H45C H 0.080477 0.583315 0.956655 0.077 Uiso 1 1 calc R U . . .
 C46 C 0.25182(10) 0.19089(12) 0.71741(8) 0.0209(3) Uani 1 1 d . . . . .
 C47 C 0.22880(12) 0.20860(13) 0.65434(8) 0.0268(4) Uani 1 1 d . . . . .
 C48 C 0.26336(14) 0.15852(17) 0.61522(9) 0.0392(5) Uani 1 1 d . . . . .
 H48 H 0.247984 0.169831 0.572409 0.047 Uiso 1 1 calc R U . . .
 C49 C 0.31878(15) 0.09358(17) 0.63685(10) 0.0429(6) Uani 1 1 d . . . . .
 H49 H 0.340808 0.059821 0.609272 0.052 Uiso 1 1 calc R U . . .
 C50 C 0.34225(13) 0.07772(15) 0.69913(10) 0.0353(5) Uani 1 1 d . . . . .
 H50 H 0.381191 0.033354 0.714226 0.042 Uiso 1 1 calc R U . . .
 C51 C 0.30970(11) 0.12584(13) 0.74033(8) 0.0250(4) Uani 1 1 d . . . . .
 C52 C 0.16701(12) 0.27871(14) 0.62833(9) 0.0321(4) Uani 1 1 d . . . . .
 H52 H 0.153583 0.310390 0.663673 0.039 Uiso 1 1 calc R U . . .
 C53 C 0.19790(17) 0.34951(17) 0.59106(11) 0.0484(6) Uani 1 1 d . . . . .
 H53A H 0.212426 0.320310 0.556341 0.073 Uiso 1 1 calc R U . . .
 H53B H 0.244041 0.379046 0.617042 0.073 Uiso 1 1 calc R U . . .
 H53C H 0.157107 0.394717 0.575828 0.073 Uiso 1 1 calc R U . . .
 C54 C 0.09217(15) 0.2343(2) 0.59095(12) 0.0521(7) Uani 1 1 d . . . . .
 H54A H 0.053235 0.281071 0.574554 0.078 Uiso 1 1 calc R U . . .
 H54B H 0.071261 0.193379 0.617267 0.078 Uiso 1 1 calc R U . . .
 H54C H 0.103990 0.200116 0.557025 0.078 Uiso 1 1 calc R U . . .
 C55 C 0.34135(12) 0.10887(14) 0.80843(9) 0.0309(4) Uani 1 1 d . . . . .
 H55 H 0.307724 0.142525 0.830903 0.037 Uiso 1 1 calc R U . . .
 C56 C 0.34049(16) 0.00907(17) 0.82546(11) 0.0474(6) Uani 1 1 d . . . . .
 H56A H 0.374979 -0.024799 0.805283 0.071 Uiso 1 1 calc R U . . .
 H56B H 0.286942 -0.014399 0.812058 0.071 Uiso 1 1 calc R U . . .
 H56C H 0.358986 0.002371 0.869976 0.071 Uiso 1 1 calc R U . . .
 C57 C 0.42451(14) 0.14621(17) 0.82861(11) 0.0446(6) Uani 1 1 d . . . . .
 H57A H 0.444535 0.137121 0.872796 0.067 Uiso 1 1 calc R U . . .
 H57B H 0.424065 0.210914 0.819300 0.067 Uiso 1 1 calc R U . . .
 H57C H 0.458354 0.114595 0.806685 0.067 Uiso 1 1 calc R U . . .
 C58 C 0.38731(16) 0.4013(2) 0.74693(15) 0.0353(6) Uani 0.82 1 d D U P A 1
 H58A H 0.379(2) 0.3581(17) 0.7129(10) 0.054(10) Uiso 0.82 1 d D . P B 1
 H58B H 0.424(2) 0.386(4) 0.7859(13) 0.11(2) Uiso 0.82 1 d D . P C 1
 C59 C 0.44388(16) 0.46930(19) 0.73455(14) 0.0389(6) Uani 0.82 1 d D U P A 1
 H59A H 0.417898 0.507153 0.699794 0.058 Uiso 0.82 1 calc R U P A 1
 H59B H 0.488548 0.438251 0.724847 0.058 Uiso 0.82 1 calc R U P A 1
 H59C H 0.462406 0.507272 0.770871 0.058 Uiso 0.82 1 calc R U P A 1
 C60 C 0.08539(15) 0.4718(2) 0.69232(14) 0.0308(6) Uani 0.82 1 d D U P D 1
 H60A H 0.0666(14) 0.5336(7) 0.6947(12) 0.025(7) Uiso 0.82 1 d D . P E 1
 H60B H 0.0790(18) 0.457(2) 0.6489(5) 0.041(8) Uiso 0.82 1 d D . P F 1
 C61 C 0.03439(15) 0.40975(19) 0.71907(14) 0.0365(6) Uani 0.82 1 d D U P D 1
 H61A H -0.019930 0.413939 0.694816 0.055 Uiso 0.82 1 calc R U P D 1
 H61B H 0.037021 0.427575 0.761459 0.055 Uiso 0.82 1 calc R U P D 1
 H61C H 0.052930 0.347436 0.718319 0.055 Uiso 0.82 1 calc R U P D 1
 C58A C 0.3893(5) 0.4478(8) 0.7380(6) 0.036(2) Uani 0.18 1 d D U P A 2
 H58C H 0.419802 0.500502 0.757806 0.043 Uiso 0.18 1 calc R U P A 2
 H58D H 0.381570 0.452486 0.693008 0.043 Uiso 0.18 1 calc R U P A 2
 C59A C 0.4283(9) 0.3611(10) 0.7618(8) 0.048(2) Uani 0.18 1 d D U P A 2
 H59D H 0.406726 0.311996 0.733515 0.073 Uiso 0.18 1 calc R U P A 2
 H59E H 0.419110 0.348375 0.802171 0.073 Uiso 0.18 1 calc R U P A 2
 H59F H 0.484800 0.366128 0.765308 0.073 Uiso 0.18 1 calc R U P A 2
 C60A C 0.0825(3) 0.4808(11) 0.7159(7) 0.042(3) Uani 0.18 1 d D U P D 2
 H60C H 0.069740 0.540805 0.696690 0.051 Uiso 0.18 1 calc R U P D 2
 H60D H 0.070487 0.483143 0.756602 0.051 Uiso 0.18 1 calc R U P D 2
 C61A C 0.0284(7) 0.4126(9) 0.6775(7) 0.046(2) Uani 0.18 1 d D U P D 2
 H61D H 0.046297 0.399249 0.640490 0.069 Uiso 0.18 1 calc R U P D 2
 H61E H -0.024879 0.437192 0.665924 0.069 Uiso 0.18 1 calc R U P D 2
 H61F H 0.028612 0.356956 0.701164 0.069 Uiso 0.18 1 calc R U P D 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Cu1 O1 2.1307(13) . ?
 Cu1 O2 1.9797(12) . ?
 Cu1 C1 1.8913(17) . ?
 Mg1 O1 1.9050(14) . ?
 Mg1 O2 1.9280(13) . ?
 Mg1 N3 2.0820(14) . ?
 Mg1 N4 2.0792(15) . ?
 O1 C58 1.416(3) . ?
 O1 C58A 1.413(5) . ?
 O2 C60 1.400(3) . ?
 O2 C60A 1.408(5) . ?
 N1 C1 1.355(2) . ?
 N1 C2 1.477(2) . ?
 N1 C5 1.450(2) . ?
 N2 C1 1.360(2) . ?
 N2 C4 1.472(2) . ?
 N2 C17 1.453(2) . ?
 N3 C29 1.325(2) . ?
 N3 C34 1.437(2) . ?
 N4 C31 1.333(2) . ?
 N4 C46 1.437(2) . ?
 C2 H2A 0.9900 . ?
 C2 H2B 0.9900 . ?
 C2 C3 1.499(3) . ?
 C3 H3A 0.9900 . ?
 C3 H3B 0.9900 . ?
 C3 C4 1.491(3) . ?
 C4 H4A 0.9900 . ?
 C4 H4B 0.9900 . ?
 C5 C6 1.410(3) . ?
 C5 C10 1.403(3) . ?
 C6 C7 1.401(3) . ?
 C6 C11 1.516(3) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.374(4) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.378(3) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.397(3) . ?
 C10 C14 1.518(3) . ?
 C11 H11 1.0000 . ?
 C11 C12 1.533(3) . ?
 C11 C13 1.535(3) . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C14 H14 1.0000 . ?
 C14 C15 1.529(3) . ?
 C14 C16 1.544(3) . ?
 C15 H15A 0.9800 . ?
 C15 H15B 0.9800 . ?
 C15 H15C 0.9800 . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C17 C18 1.402(3) . ?
 C17 C22 1.405(3) . ?
 C18 C19 1.395(3) . ?
 C18 C23 1.514(3) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.375(3) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.369(4) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.400(3) . ?
 C22 C26 1.515(3) . ?
 C23 H23 1.0000 . ?
 C23 C24 1.529(3) . ?
 C23 C25 1.537(3) . ?
 C24 H24A 0.9800 . ?
 C24 H24B 0.9800 . ?
 C24 H24C 0.9800 . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C26 H26 1.0000 . ?
 C26 C27 1.528(3) . ?
 C26 C28 1.531(3) . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C28 H28A 0.9800 . ?
 C28 H28B 0.9800 . ?
 C28 H28C 0.9800 . ?
 C29 C30 1.401(2) . ?
 C29 C32 1.514(2) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.400(2) . ?
 C31 C33 1.515(2) . ?
 C32 H32A 0.9800 . ?
 C32 H32B 0.9800 . ?
 C32 H32C 0.9800 . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 C34 C35 1.409(2) . ?
 C34 C39 1.404(3) . ?
 C35 C36 1.394(2) . ?
 C35 C40 1.516(2) . ?
 C36 H36 0.9500 . ?
 C36 C37 1.381(3) . ?
 C37 H37 0.9500 . ?
 C37 C38 1.379(3) . ?
 C38 H38 0.9500 . ?
 C38 C39 1.396(3) . ?
 C39 C43 1.525(3) . ?
 C40 H40 1.0000 . ?
 C40 C41 1.527(3) . ?
 C40 C42 1.524(3) . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 H41C 0.9800 . ?
 C42 H42A 0.9800 . ?
 C42 H42B 0.9800 . ?
 C42 H42C 0.9800 . ?
 C43 H43 1.0000 . ?
 C43 C44 1.521(3) . ?
 C43 C45 1.539(3) . ?
 C44 H44A 0.9800 . ?
 C44 H44B 0.9800 . ?
 C44 H44C 0.9800 . ?
 C45 H45A 0.9800 . ?
 C45 H45B 0.9800 . ?
 C45 H45C 0.9800 . ?
 C46 C47 1.403(2) . ?
 C46 C51 1.405(3) . ?
 C47 C48 1.398(3) . ?
 C47 C52 1.514(3) . ?
 C48 H48 0.9500 . ?
 C48 C49 1.371(3) . ?
 C49 H49 0.9500 . ?
 C49 C50 1.381(3) . ?
 C50 H50 0.9500 . ?
 C50 C51 1.398(3) . ?
 C51 C55 1.518(3) . ?
 C52 H52 1.0000 . ?
 C52 C53 1.523(3) . ?
 C52 C54 1.527(3) . ?
 C53 H53A 0.9800 . ?
 C53 H53B 0.9800 . ?
 C53 H53C 0.9800 . ?
 C54 H54A 0.9800 . ?
 C54 H54B 0.9800 . ?
 C54 H54C 0.9800 . ?
 C55 H55 1.0000 . ?
 C55 C56 1.527(3) . ?
 C55 C57 1.526(3) . ?
 C56 H56A 0.9800 . ?
 C56 H56B 0.9800 . ?
 C56 H56C 0.9800 . ?
 C57 H57A 0.9800 . ?
 C57 H57B 0.9800 . ?
 C57 H57C 0.9800 . ?
 C58 H58A 0.981(5) . ?
 C58 H58B 0.981(5) . ?
 C58 C59 1.489(4) . ?
 C59 H59A 0.9800 . ?
 C59 H59B 0.9800 . ?
 C59 H59C 0.9800 . ?
 C60 H60A 0.979(5) . ?
 C60 H60B 0.981(5) . ?
 C60 C61 1.508(4) . ?
 C61 H61A 0.9800 . ?
 C61 H61B 0.9800 . ?
 C61 H61C 0.9800 . ?
 C58A H58C 0.9900 . ?
 C58A H58D 0.9900 . ?
 C58A C59A 1.491(6) . ?
 C59A H59D 0.9800 . ?
 C59A H59E 0.9800 . ?
 C59A H59F 0.9800 . ?
 C60A H60C 0.9900 . ?
 C60A H60D 0.9900 . ?
 C60A C61A 1.507(6) . ?
 C61A H61D 0.9800 . ?
 C61A H61E 0.9800 . ?
 C61A H61F 0.9800 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O2 Cu1 O1 79.85(5) . . ?
 C1 Cu1 O1 127.84(6) . . ?
 C1 Cu1 O2 151.97(6) . . ?
 O1 Mg1 O2 87.09(6) . . ?
 O1 Mg1 N3 124.98(6) . . ?
 O1 Mg1 N4 120.03(6) . . ?
 O2 Mg1 N3 114.95(6) . . ?
 O2 Mg1 N4 122.54(6) . . ?
 N4 Mg1 N3 90.72(6) . . ?
 Mg1 O1 Cu1 94.29(6) . . ?
 C58 O1 Cu1 130.99(15) . . ?
 C58 O1 Mg1 126.36(15) . . ?
 C58A O1 Cu1 105.2(5) . . ?
 C58A O1 Mg1 155.5(5) . . ?
 Mg1 O2 Cu1 98.58(6) . . ?
 C60 O2 Cu1 121.49(14) . . ?
 C60 O2 Mg1 136.68(15) . . ?
 C60A O2 Cu1 130.6(8) . . ?
 C60A O2 Mg1 130.1(8) . . ?
 C1 N1 C2 123.44(14) . . ?
 C1 N1 C5 123.18(14) . . ?
 C5 N1 C2 113.12(14) . . ?
 C1 N2 C4 125.76(15) . . ?
 C1 N2 C17 121.94(14) . . ?
 C17 N2 C4 111.10(14) . . ?
 C29 N3 Mg1 119.99(11) . . ?
 C29 N3 C34 119.81(14) . . ?
 C34 N3 Mg1 119.82(11) . . ?
 C31 N4 Mg1 117.93(11) . . ?
 C31 N4 C46 117.25(14) . . ?
 C46 N4 Mg1 124.36(11) . . ?
 N1 C1 Cu1 124.86(12) . . ?
 N1 C1 N2 115.39(15) . . ?
 N2 C1 Cu1 119.43(12) . . ?
 N1 C2 H2A 109.6 . . ?
 N1 C2 H2B 109.6 . . ?
 N1 C2 C3 110.23(15) . . ?
 H2A C2 H2B 108.1 . . ?
 C3 C2 H2A 109.6 . . ?
 C3 C2 H2B 109.6 . . ?
 C2 C3 H3A 110.1 . . ?
 C2 C3 H3B 110.1 . . ?
 H3A C3 H3B 108.4 . . ?
 C4 C3 C2 107.93(17) . . ?
 C4 C3 H3A 110.1 . . ?
 C4 C3 H3B 110.1 . . ?
 N2 C4 C3 110.36(15) . . ?
 N2 C4 H4A 109.6 . . ?
 N2 C4 H4B 109.6 . . ?
 C3 C4 H4A 109.6 . . ?
 C3 C4 H4B 109.6 . . ?
 H4A C4 H4B 108.1 . . ?
 C6 C5 N1 119.88(17) . . ?
 C10 C5 N1 118.58(16) . . ?
 C10 C5 C6 120.90(17) . . ?
 C5 C6 C11 122.58(17) . . ?
 C7 C6 C5 117.6(2) . . ?
 C7 C6 C11 119.79(19) . . ?
 C6 C7 H7 119.0 . . ?
 C8 C7 C6 122.0(2) . . ?
 C8 C7 H7 119.0 . . ?
 C7 C8 H8 120.2 . . ?
 C7 C8 C9 119.57(19) . . ?
 C9 C8 H8 120.2 . . ?
 C8 C9 H9 119.4 . . ?
 C8 C9 C10 121.2(2) . . ?
 C10 C9 H9 119.4 . . ?
 C5 C10 C14 123.24(16) . . ?
 C9 C10 C5 118.63(19) . . ?
 C9 C10 C14 118.12(19) . . ?
 C6 C11 H11 107.8 . . ?
 C6 C11 C12 113.10(18) . . ?
 C6 C11 C13 111.2(2) . . ?
 C12 C11 H11 107.8 . . ?
 C12 C11 C13 108.97(18) . . ?
 C13 C11 H11 107.8 . . ?
 C11 C12 H12A 109.5 . . ?
 C11 C12 H12B 109.5 . . ?
 C11 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C11 C13 H13A 109.5 . . ?
 C11 C13 H13B 109.5 . . ?
 C11 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C10 C14 H14 108.4 . . ?
 C10 C14 C15 111.40(17) . . ?
 C10 C14 C16 110.68(17) . . ?
 C15 C14 H14 108.4 . . ?
 C15 C14 C16 109.60(18) . . ?
 C16 C14 H14 108.4 . . ?
 C14 C15 H15A 109.5 . . ?
 C14 C15 H15B 109.5 . . ?
 C14 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 C14 C16 H16A 109.5 . . ?
 C14 C16 H16B 109.5 . . ?
 C14 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C18 C17 N2 119.67(17) . . ?
 C18 C17 C22 121.93(18) . . ?
 C22 C17 N2 117.51(17) . . ?
 C17 C18 C23 122.77(17) . . ?
 C19 C18 C17 117.5(2) . . ?
 C19 C18 C23 119.73(19) . . ?
 C18 C19 H19 119.2 . . ?
 C20 C19 C18 121.6(2) . . ?
 C20 C19 H19 119.2 . . ?
 C19 C20 H20 120.0 . . ?
 C21 C20 C19 120.0(2) . . ?
 C21 C20 H20 120.0 . . ?
 C20 C21 H21 119.3 . . ?
 C20 C21 C22 121.5(2) . . ?
 C22 C21 H21 119.3 . . ?
 C17 C22 C26 122.57(19) . . ?
 C21 C22 C17 117.5(2) . . ?
 C21 C22 C26 120.0(2) . . ?
 C18 C23 H23 108.4 . . ?
 C18 C23 C24 111.22(18) . . ?
 C18 C23 C25 111.06(18) . . ?
 C24 C23 H23 108.4 . . ?
 C24 C23 C25 109.30(18) . . ?
 C25 C23 H23 108.4 . . ?
 C23 C24 H24A 109.5 . . ?
 C23 C24 H24B 109.5 . . ?
 C23 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 C23 C25 H25A 109.5 . . ?
 C23 C25 H25B 109.5 . . ?
 C23 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C22 C26 H26 107.7 . . ?
 C22 C26 C27 110.8(2) . . ?
 C22 C26 C28 112.61(19) . . ?
 C27 C26 H26 107.7 . . ?
 C27 C26 C28 110.16(19) . . ?
 C28 C26 H26 107.7 . . ?
 C26 C27 H27A 109.5 . . ?
 C26 C27 H27B 109.5 . . ?
 C26 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 C26 C28 H28A 109.5 . . ?
 C26 C28 H28B 109.5 . . ?
 C26 C28 H28C 109.5 . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?
 N3 C29 C30 123.74(15) . . ?
 N3 C29 C32 121.30(15) . . ?
 C30 C29 C32 114.95(15) . . ?
 C29 C30 H30 115.4 . . ?
 C31 C30 C29 129.18(16) . . ?
 C31 C30 H30 115.4 . . ?
 N4 C31 C30 124.61(15) . . ?
 N4 C31 C33 120.27(15) . . ?
 C30 C31 C33 115.10(15) . . ?
 C29 C32 H32A 109.5 . . ?
 C29 C32 H32B 109.5 . . ?
 C29 C32 H32C 109.5 . . ?
 H32A C32 H32B 109.5 . . ?
 H32A C32 H32C 109.5 . . ?
 H32B C32 H32C 109.5 . . ?
 C31 C33 H33A 109.5 . . ?
 C31 C33 H33B 109.5 . . ?
 C31 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 C35 C34 N3 118.01(15) . . ?
 C39 C34 N3 120.88(16) . . ?
 C39 C34 C35 121.04(16) . . ?
 C34 C35 C40 120.51(15) . . ?
 C36 C35 C34 118.36(16) . . ?
 C36 C35 C40 121.11(16) . . ?
 C35 C36 H36 119.5 . . ?
 C37 C36 C35 120.94(18) . . ?
 C37 C36 H36 119.5 . . ?
 C36 C37 H37 119.8 . . ?
 C38 C37 C36 120.31(17) . . ?
 C38 C37 H37 119.8 . . ?
 C37 C38 H38 119.5 . . ?
 C37 C38 C39 120.98(18) . . ?
 C39 C38 H38 119.5 . . ?
 C34 C39 C43 122.48(16) . . ?
 C38 C39 C34 118.36(18) . . ?
 C38 C39 C43 119.15(17) . . ?
 C35 C40 H40 107.4 . . ?
 C35 C40 C41 113.66(15) . . ?
 C35 C40 C42 110.99(16) . . ?
 C41 C40 H40 107.4 . . ?
 C42 C40 H40 107.4 . . ?
 C42 C40 C41 109.75(16) . . ?
 C40 C41 H41A 109.5 . . ?
 C40 C41 H41B 109.5 . . ?
 C40 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 C40 C42 H42A 109.5 . . ?
 C40 C42 H42B 109.5 . . ?
 C40 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 C39 C43 H43 107.6 . . ?
 C39 C43 C45 112.12(19) . . ?
 C44 C43 C39 110.83(19) . . ?
 C44 C43 H43 107.6 . . ?
 C44 C43 C45 110.7(2) . . ?
 C45 C43 H43 107.6 . . ?
 C43 C44 H44A 109.5 . . ?
 C43 C44 H44B 109.5 . . ?
 C43 C44 H44C 109.5 . . ?
 H44A C44 H44B 109.5 . . ?
 H44A C44 H44C 109.5 . . ?
 H44B C44 H44C 109.5 . . ?
 C43 C45 H45A 109.5 . . ?
 C43 C45 H45B 109.5 . . ?
 C43 C45 H45C 109.5 . . ?
 H45A C45 H45B 109.5 . . ?
 H45A C45 H45C 109.5 . . ?
 H45B C45 H45C 109.5 . . ?
 C47 C46 N4 119.91(16) . . ?
 C47 C46 C51 120.28(16) . . ?
 C51 C46 N4 119.80(15) . . ?
 C46 C47 C52 121.48(17) . . ?
 C48 C47 C46 118.40(19) . . ?
 C48 C47 C52 120.11(17) . . ?
 C47 C48 H48 119.0 . . ?
 C49 C48 C47 121.93(19) . . ?
 C49 C48 H48 119.0 . . ?
 C48 C49 H49 120.3 . . ?
 C48 C49 C50 119.3(2) . . ?
 C50 C49 H49 120.3 . . ?
 C49 C50 H50 119.4 . . ?
 C49 C50 C51 121.1(2) . . ?
 C51 C50 H50 119.4 . . ?
 C46 C51 C55 122.58(16) . . ?
 C50 C51 C46 118.88(17) . . ?
 C50 C51 C55 118.46(18) . . ?
 C47 C52 H52 107.5 . . ?
 C47 C52 C53 111.44(19) . . ?
 C47 C52 C54 111.07(19) . . ?
 C53 C52 H52 107.5 . . ?
 C53 C52 C54 111.59(18) . . ?
 C54 C52 H52 107.5 . . ?
 C52 C53 H53A 109.5 . . ?
 C52 C53 H53B 109.5 . . ?
 C52 C53 H53C 109.5 . . ?
 H53A C53 H53B 109.5 . . ?
 H53A C53 H53C 109.5 . . ?
 H53B C53 H53C 109.5 . . ?
 C52 C54 H54A 109.5 . . ?
 C52 C54 H54B 109.5 . . ?
 C52 C54 H54C 109.5 . . ?
 H54A C54 H54B 109.5 . . ?
 H54A C54 H54C 109.5 . . ?
 H54B C54 H54C 109.5 . . ?
 C51 C55 H55 108.2 . . ?
 C51 C55 C56 112.94(17) . . ?
 C51 C55 C57 109.22(18) . . ?
 C56 C55 H55 108.2 . . ?
 C57 C55 H55 108.2 . . ?
 C57 C55 C56 110.08(18) . . ?
 C55 C56 H56A 109.5 . . ?
 C55 C56 H56B 109.5 . . ?
 C55 C56 H56C 109.5 . . ?
 H56A C56 H56B 109.5 . . ?
 H56A C56 H56C 109.5 . . ?
 H56B C56 H56C 109.5 . . ?
 C55 C57 H57A 109.5 . . ?
 C55 C57 H57B 109.5 . . ?
 C55 C57 H57C 109.5 . . ?
 H57A C57 H57B 109.5 . . ?
 H57A C57 H57C 109.5 . . ?
 H57B C57 H57C 109.5 . . ?
 O1 C58 H58A 114(2) . . ?
 O1 C58 H58B 113(3) . . ?
 O1 C58 C59 112.7(2) . . ?
 H58A C58 H58B 119(4) . . ?
 C59 C58 H58A 105(2) . . ?
 C59 C58 H58B 90(3) . . ?
 C58 C59 H59A 109.5 . . ?
 C58 C59 H59B 109.5 . . ?
 C58 C59 H59C 109.5 . . ?
 H59A C59 H59B 109.5 . . ?
 H59A C59 H59C 109.5 . . ?
 H59B C59 H59C 109.5 . . ?
 O2 C60 H60A 108.5(16) . . ?
 O2 C60 H60B 112.0(18) . . ?
 O2 C60 C61 111.5(2) . . ?
 H60A C60 H60B 108(2) . . ?
 C61 C60 H60A 107.8(16) . . ?
 C61 C60 H60B 108.8(18) . . ?
 C60 C61 H61A 109.5 . . ?
 C60 C61 H61B 109.5 . . ?
 C60 C61 H61C 109.5 . . ?
 H61A C61 H61B 109.5 . . ?
 H61A C61 H61C 109.5 . . ?
 H61B C61 H61C 109.5 . . ?
 O1 C58A H58C 111.4 . . ?
 O1 C58A H58D 111.4 . . ?
 O1 C58A C59A 102.0(8) . . ?
 H58C C58A H58D 109.2 . . ?
 C59A C58A H58C 111.4 . . ?
 C59A C58A H58D 111.4 . . ?
 C58A C59A H59D 109.5 . . ?
 C58A C59A H59E 109.5 . . ?
 C58A C59A H59F 109.5 . . ?
 H59D C59A H59E 109.5 . . ?
 H59D C59A H59F 109.5 . . ?
 H59E C59A H59F 109.5 . . ?
 O2 C60A H60C 107.8 . . ?
 O2 C60A H60D 107.8 . . ?
 O2 C60A C61A 117.9(9) . . ?
 H60C C60A H60D 107.2 . . ?
 C61A C60A H60C 107.8 . . ?
 C61A C60A H60D 107.8 . . ?
 C60A C61A H61D 109.5 . . ?
 C60A C61A H61E 109.5 . . ?
 C60A C61A H61F 109.5 . . ?
 H61D C61A H61E 109.5 . . ?
 H61D C61A H61F 109.5 . . ?
 H61E C61A H61F 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Cu1 O1 C58 C59 43.5(3) . . . . ?
 Cu1 O1 C58A C59A -166.4(9) . . . . ?
 Cu1 O2 C60 C61 -177.45(18) . . . . ?
 Cu1 O2 C60A C61A 120.0(13) . . . . ?
 Mg1 O1 C58 C59 -176.79(17) . . . . ?
 Mg1 O1 C58A C59A -25(2) . . . . ?
 Mg1 O2 C60 C61 27.8(4) . . . . ?
 Mg1 O2 C60A C61A -71.9(16) . . . . ?
 Mg1 N3 C29 C30 13.8(2) . . . . ?
 Mg1 N3 C29 C32 -167.39(13) . . . . ?
 Mg1 N3 C34 C35 -83.65(17) . . . . ?
 Mg1 N3 C34 C39 93.38(18) . . . . ?
 Mg1 N4 C31 C30 -22.5(2) . . . . ?
 Mg1 N4 C31 C33 159.62(13) . . . . ?
 Mg1 N4 C46 C47 -65.1(2) . . . . ?
 Mg1 N4 C46 C51 113.45(16) . . . . ?
 O1 Cu1 C1 N1 97.03(15) . . . . ?
 O1 Cu1 C1 N2 -76.15(16) . . . . ?
 O2 Cu1 C1 N1 -93.03(19) . . . . ?
 O2 Cu1 C1 N2 93.79(18) . . . . ?
 N1 C2 C3 C4 -56.5(2) . . . . ?
 N1 C5 C6 C7 170.52(16) . . . . ?
 N1 C5 C6 C11 -8.0(3) . . . . ?
 N1 C5 C10 C9 -171.48(16) . . . . ?
 N1 C5 C10 C14 7.2(3) . . . . ?
 N2 C17 C18 C19 170.35(17) . . . . ?
 N2 C17 C18 C23 -7.4(3) . . . . ?
 N2 C17 C22 C21 -169.85(17) . . . . ?
 N2 C17 C22 C26 9.2(3) . . . . ?
 N3 C29 C30 C31 15.4(3) . . . . ?
 N3 C34 C35 C36 176.82(15) . . . . ?
 N3 C34 C35 C40 -5.1(2) . . . . ?
 N3 C34 C39 C38 -175.86(17) . . . . ?
 N3 C34 C39 C43 3.8(3) . . . . ?
 N4 C46 C47 C48 -179.85(17) . . . . ?
 N4 C46 C47 C52 -1.0(3) . . . . ?
 N4 C46 C51 C50 179.79(17) . . . . ?
 N4 C46 C51 C55 -3.3(3) . . . . ?
 C1 N1 C2 C3 31.8(3) . . . . ?
 C1 N1 C5 C6 76.4(2) . . . . ?
 C1 N1 C5 C10 -112.67(19) . . . . ?
 C1 N2 C4 C3 -22.2(3) . . . . ?
 C1 N2 C17 C18 108.5(2) . . . . ?
 C1 N2 C17 C22 -82.1(2) . . . . ?
 C2 N1 C1 Cu1 -173.24(14) . . . . ?
 C2 N1 C1 N2 0.2(2) . . . . ?
 C2 N1 C5 C6 -97.9(2) . . . . ?
 C2 N1 C5 C10 73.0(2) . . . . ?
 C2 C3 C4 N2 51.7(2) . . . . ?
 C4 N2 C1 Cu1 168.40(14) . . . . ?
 C4 N2 C1 N1 -5.4(3) . . . . ?
 C4 N2 C17 C18 -83.4(2) . . . . ?
 C4 N2 C17 C22 86.0(2) . . . . ?
 C5 N1 C1 Cu1 13.0(2) . . . . ?
 C5 N1 C1 N2 -173.53(16) . . . . ?
 C5 N1 C2 C3 -153.94(17) . . . . ?
 C5 C6 C7 C8 0.5(3) . . . . ?
 C5 C6 C11 C12 -148.37(18) . . . . ?
 C5 C6 C11 C13 88.6(2) . . . . ?
 C5 C10 C14 C15 124.92(19) . . . . ?
 C5 C10 C14 C16 -112.9(2) . . . . ?
 C6 C5 C10 C9 -0.7(3) . . . . ?
 C6 C5 C10 C14 177.99(17) . . . . ?
 C6 C7 C8 C9 0.0(3) . . . . ?
 C7 C6 C11 C12 33.1(3) . . . . ?
 C7 C6 C11 C13 -89.9(2) . . . . ?
 C7 C8 C9 C10 -0.8(3) . . . . ?
 C8 C9 C10 C5 1.2(3) . . . . ?
 C8 C9 C10 C14 -177.53(19) . . . . ?
 C9 C10 C14 C15 -56.4(2) . . . . ?
 C9 C10 C14 C16 65.8(2) . . . . ?
 C10 C5 C6 C7 -0.2(3) . . . . ?
 C10 C5 C6 C11 -178.71(17) . . . . ?
 C11 C6 C7 C8 179.11(19) . . . . ?
 C17 N2 C1 Cu1 -25.3(2) . . . . ?
 C17 N2 C1 N1 160.92(16) . . . . ?
 C17 N2 C4 C3 170.25(16) . . . . ?
 C17 C18 C19 C20 -1.8(3) . . . . ?
 C17 C18 C23 C24 -124.24(19) . . . . ?
 C17 C18 C23 C25 113.8(2) . . . . ?
 C17 C22 C26 C27 118.6(2) . . . . ?
 C17 C22 C26 C28 -117.5(2) . . . . ?
 C18 C17 C22 C21 -0.7(3) . . . . ?
 C18 C17 C22 C26 178.35(18) . . . . ?
 C18 C19 C20 C21 1.4(3) . . . . ?
 C19 C18 C23 C24 58.0(2) . . . . ?
 C19 C18 C23 C25 -63.9(2) . . . . ?
 C19 C20 C21 C22 -0.7(4) . . . . ?
 C20 C21 C22 C17 0.3(3) . . . . ?
 C20 C21 C22 C26 -178.8(2) . . . . ?
 C21 C22 C26 C27 -62.4(3) . . . . ?
 C21 C22 C26 C28 61.5(3) . . . . ?
 C22 C17 C18 C19 1.4(3) . . . . ?
 C22 C17 C18 C23 -176.35(17) . . . . ?
 C23 C18 C19 C20 176.06(19) . . . . ?
 C29 N3 C34 C35 103.44(19) . . . . ?
 C29 N3 C34 C39 -79.5(2) . . . . ?
 C29 C30 C31 N4 -10.1(3) . . . . ?
 C29 C30 C31 C33 167.84(18) . . . . ?
 C31 N4 C46 C47 106.90(19) . . . . ?
 C31 N4 C46 C51 -74.5(2) . . . . ?
 C32 C29 C30 C31 -163.47(18) . . . . ?
 C34 N3 C29 C30 -173.28(16) . . . . ?
 C34 N3 C29 C32 5.5(2) . . . . ?
 C34 C35 C36 C37 -0.9(3) . . . . ?
 C34 C35 C40 C41 153.61(17) . . . . ?
 C34 C35 C40 C42 -82.1(2) . . . . ?
 C34 C39 C43 C44 -110.4(2) . . . . ?
 C34 C39 C43 C45 125.3(2) . . . . ?
 C35 C34 C39 C38 1.1(3) . . . . ?
 C35 C34 C39 C43 -179.26(17) . . . . ?
 C35 C36 C37 C38 1.0(3) . . . . ?
 C36 C35 C40 C41 -28.3(2) . . . . ?
 C36 C35 C40 C42 95.9(2) . . . . ?
 C36 C37 C38 C39 -0.1(3) . . . . ?
 C37 C38 C39 C34 -0.9(3) . . . . ?
 C37 C38 C39 C43 179.4(2) . . . . ?
 C38 C39 C43 C44 69.3(3) . . . . ?
 C38 C39 C43 C45 -55.0(3) . . . . ?
 C39 C34 C35 C36 -0.2(3) . . . . ?
 C39 C34 C35 C40 177.90(16) . . . . ?
 C40 C35 C36 C37 -178.95(17) . . . . ?
 C46 N4 C31 C30 164.93(16) . . . . ?
 C46 N4 C31 C33 -12.9(2) . . . . ?
 C46 C47 C48 C49 -0.3(3) . . . . ?
 C46 C47 C52 C53 123.8(2) . . . . ?
 C46 C47 C52 C54 -111.1(2) . . . . ?
 C46 C51 C55 C56 129.6(2) . . . . ?
 C46 C51 C55 C57 -107.6(2) . . . . ?
 C47 C46 C51 C50 -1.6(3) . . . . ?
 C47 C46 C51 C55 175.22(18) . . . . ?
 C47 C48 C49 C50 -1.0(4) . . . . ?
 C48 C47 C52 C53 -57.4(3) . . . . ?
 C48 C47 C52 C54 67.7(3) . . . . ?
 C48 C49 C50 C51 0.9(4) . . . . ?
 C49 C50 C51 C46 0.4(3) . . . . ?
 C49 C50 C51 C55 -176.6(2) . . . . ?
 C50 C51 C55 C56 -53.5(3) . . . . ?
 C50 C51 C55 C57 69.3(2) . . . . ?
 C51 C46 C47 C48 1.6(3) . . . . ?
 C51 C46 C47 C52 -179.59(18) . . . . ?
 C52 C47 C48 C49 -179.1(2) . . . . ?

#===end
data_e24djl01
_audit_creation_date               2024-01-11
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number       '2019/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C57 H81 Cu Mg N4, 0.5[C6H6], 0.5[C5H12]'
_chemical_formula_sum              'C62.50 H90 Cu Mg N4'
_chemical_formula_weight           985.23
_chemical_absolute_configuration   ?
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mg' 'Mg' 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'orthorhombic'
_space_group_IT_number             19
_space_group_name_H-M_alt          'P 21 21 21'
_space_group_name_Hall             'P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'

_cell_length_a                     14.1661(4)
_cell_length_b                     17.7674(5)
_cell_length_c                     23.4615(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       5905.1(3)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      16423
_cell_measurement_temperature      149.9(7)
_cell_measurement_theta_max        29.3260
_cell_measurement_theta_min        3.5320
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.420
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.99055
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              orange
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.108
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2136
_exptl_crystal_size_max            0.524
_exptl_crystal_size_mid            0.239
_exptl_crystal_size_min            0.207
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0360
_diffrn_reflns_av_unetI/netI       0.0464
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.924
_diffrn_reflns_limit_h_max         20
_diffrn_reflns_limit_h_min         -19
_diffrn_reflns_limit_k_max         24
_diffrn_reflns_limit_k_min         -22
_diffrn_reflns_limit_l_max         32
_diffrn_reflns_limit_l_min         -29
_diffrn_reflns_number              60316
_diffrn_reflns_point_group_measured_fraction_full  0.987
_diffrn_reflns_point_group_measured_fraction_max  0.872
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           30.311
_diffrn_reflns_theta_min           2.876
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        149.9(7)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   8.0734
_diffrn_detector_type              EosS2
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.924
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'New Xcalibur, EosS2'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage           0.735
_reflns_Friedel_fraction_full      0.975
_reflns_Friedel_fraction_max       0.809
_reflns_number_gt                  12006
_reflns_number_total               15435
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.249
_refine_diff_density_min           -0.302
_refine_diff_density_rms           0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 4187 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.009(3)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.021
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       644
_refine_ls_number_reflns           15435
_refine_ls_number_restraints       121
_refine_ls_R_factor_all            0.0629
_refine_ls_R_factor_gt             0.0411
_refine_ls_restrained_S_all        1.022
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0437P)²+0.5398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0854
_refine_ls_wR_factor_ref           0.0932
_refine_special_details            
;
The asymmetric unit was seen to contain one molecule of the bimetallic 
complex and a region of solvent. There were three areas of disorder in 
the main feature, namely, C3 (85:15), the methyl groups attached to C11 
(60:40) and the entire isopropyl moiety based on C52 (50:50). All 
disorders were readily modelled and, with the inclusion of appropriate 
distance and ADP restraints, the refinement converged well.
The solvent void was identifiable as being shared between an equal 
proportion of benzene and pentane. However, the electron density therein 
indicated substantial smearing and, hence, this region of the electron 
density map was ultimately treated using the solvent mask available in 
Olex 2. Allowance has been made for the solvent presence in the formula 
as presented.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C3 \\sim C2-C3A \\sim C4-C3 \\sim C4-C3A
 with sigma of 0.005
 C47-C54 \\sim C47-C54A
 with sigma of 0.04
 C53-C54 \\sim C53A-C54A
 with sigma of 0.04
 C52A-C47 \\sim C52-C47
 with sigma of 0.005
 C53A-C52A \\sim C53-C52 \\sim C54A-C52A \\sim C54-C52 \\sim C12A-C11 \\sim
C12-C11 \\sim C13-C11 
 C13A-C11
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C3A \\sim C3: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
within 2A
C12A \\sim C12 \\sim C13 \\sim C13A: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.01 within 2A
C53 \\sim C54: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.01 within 2A
C53A \\sim C53 \\sim C52A \\sim C52 \\sim C54A \\sim C54: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Fixed Sof: H2AA(0.85) H2AB(0.85) H2BC(0.15) H2BD(0.15) H4AA(0.85) H4AB(0.85)
 H4BC(0.15) H4BD(0.15) H11(0.6) H11A(0.4) C12(0.6) H12A(0.6) H12B(0.6)
 H12C(0.6) C13(0.6) H13A(0.6) H13B(0.6) H13C(0.6) C52(0.5) H52(0.5) C53(0.5)
 H53A(0.5) H53B(0.5) H53C(0.5) C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5) C3(0.85)
 H3A(0.85) H3B(0.85) C3A(0.15) H3AA(0.15) H3AB(0.15) C13A(0.4) H13D(0.4)
 H13E(0.4) H13F(0.4) C12A(0.4) H12D(0.4) H12E(0.4) H12F(0.4) C52A(0.5)
 H52A(0.5) C54A(0.5) H54D(0.5) H54E(0.5) H54F(0.5) C53A(0.5) H53D(0.5)
 H53E(0.5) H53F(0.5)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C11(H11A), C14(H14), C23(H23), C26(H26), C40(H40), C43(H43),
 C52(H52), C55(H55), C52A(H52A)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2AA,H2AB), C2(H2BC,H2BD), C4(H4AA,H4AB), C4(H4BC,H4BD), C3(H3A,H3B),
 C3A(H3AA,H3AB)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C30(H30), C36(H36),
 C37(H37), C38(H38), C48(H48), C49(H49), C50(H50)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C),
 C13A(H13D,H13E,H13F), C12A(H12D,H12E,H12F), C54A(H54D,H54E,H54F), C53A(H53D,
 H53E,H53F)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Cu1 Cu 0.75338(2) 0.45831(2) 0.60559(2) 0.02846(8) Uani 1 1 d . . . . .
 Mg1 Mg 0.81399(6) 0.38847(5) 0.69294(4) 0.0328(2) Uani 1 1 d . . . . .
 N1 N 0.76711(13) 0.53604(12) 0.49629(8) 0.0280(4) Uani 1 1 d . . . . .
 N2 N 0.61785(14) 0.53775(13) 0.53217(8) 0.0271(4) Uani 1 1 d . . . . .
 N3 N 0.75533(18) 0.31208(11) 0.75091(8) 0.0327(4) Uani 1 1 d . . . . .
 N4 N 0.93785(15) 0.38830(13) 0.74274(9) 0.0313(5) Uani 1 1 d . . . . .
 C1 C 0.70798(17) 0.51639(14) 0.53836(10) 0.0257(5) Uani 1 1 d . . . . .
 C2 C 0.7403(2) 0.57876(16) 0.44493(10) 0.0383(6) Uani 1 1 d D . . . .
 H2AA H 0.723796 0.543478 0.413828 0.046 Uiso 0.85 1 calc R U P A 1
 H2AB H 0.794248 0.609892 0.432105 0.046 Uiso 0.85 1 calc R U P A 1
 H2BC H 0.781448 0.564806 0.412490 0.046 Uiso 0.15 1 calc R U P B 2
 H2BD H 0.746677 0.633490 0.451861 0.046 Uiso 0.15 1 calc R U P B 2
 C4 C 0.57977(19) 0.58007(17) 0.48375(12) 0.0388(7) Uani 1 1 d D . . . .
 H4AA H 0.526707 0.612076 0.496646 0.047 Uiso 0.85 1 calc R U P C 1
 H4AB H 0.555546 0.544705 0.454607 0.047 Uiso 0.85 1 calc R U P C 1
 H4BC H 0.584211 0.634837 0.491034 0.047 Uiso 0.15 1 calc R U P D 2
 H4BD H 0.512651 0.566925 0.477513 0.047 Uiso 0.15 1 calc R U P D 2
 C5 C 0.86354(17) 0.50904(15) 0.49688(10) 0.0288(5) Uani 1 1 d . . . . .
 C6 C 0.88227(18) 0.43773(15) 0.47427(11) 0.0332(6) Uani 1 1 d . . . . .
 C7 C 0.9763(2) 0.41532(18) 0.47078(13) 0.0444(7) Uani 1 1 d . . . . .
 H7 H 0.991320 0.367344 0.455378 0.053 Uiso 1 1 calc R U . . .
 C8 C 1.0470(2) 0.4612(2) 0.48915(15) 0.0529(8) Uani 1 1 d . . . . .
 H8 H 1.110696 0.444988 0.486280 0.064 Uiso 1 1 calc R U . . .
 C9 C 1.0270(2) 0.53117(19) 0.51192(14) 0.0474(8) Uani 1 1 d . . . . .
 H9 H 1.077261 0.562100 0.525008 0.057 Uiso 1 1 calc R U . . .
 C10 C 0.93543(19) 0.55676(16) 0.51594(11) 0.0341(6) Uani 1 1 d . . . . .
 C11 C 0.8052(2) 0.38535(16) 0.45309(11) 0.0412(7) Uani 1 1 d D . . . .
 H11 H 0.744319 0.413847 0.451815 0.049 Uiso 0.6 1 calc R U P E 3
 H11A H 0.744158 0.408034 0.465934 0.049 Uiso 0.4 1 calc R U P F 4
 C12 C 0.7933(16) 0.3184(6) 0.4926(7) 0.055(3) Uani 0.6 1 d D U P G 3
 H12A H 0.745546 0.284247 0.476957 0.082 Uiso 0.6 1 calc R U P G 3
 H12B H 0.773058 0.335998 0.530257 0.082 Uiso 0.6 1 calc R U P G 3
 H12C H 0.853569 0.291758 0.496094 0.082 Uiso 0.6 1 calc R U P G 3
 C13 C 0.8279(12) 0.3573(8) 0.3932(2) 0.069(3) Uani 0.6 1 d D U P G 3
 H13A H 0.885065 0.326347 0.394286 0.103 Uiso 0.6 1 calc R U P G 3
 H13B H 0.838093 0.400489 0.367908 0.103 Uiso 0.6 1 calc R U P G 3
 H13C H 0.775028 0.327171 0.378858 0.103 Uiso 0.6 1 calc R U P G 3
 C14 C 0.9142(2) 0.63319(17) 0.54204(13) 0.0425(7) Uani 1 1 d . . . . .
 H14 H 0.852093 0.650464 0.526531 0.051 Uiso 1 1 calc R U . . .
 C15 C 0.9039(3) 0.6261(2) 0.60599(15) 0.0629(10) Uani 1 1 d . . . . .
 H15A H 0.966104 0.617514 0.623115 0.094 Uiso 1 1 calc R U . . .
 H15B H 0.862299 0.583670 0.614910 0.094 Uiso 1 1 calc R U . . .
 H15C H 0.876761 0.672590 0.621391 0.094 Uiso 1 1 calc R U . . .
 C16 C 0.9872(3) 0.6935(2) 0.52799(17) 0.0686(11) Uani 1 1 d . . . . .
 H16A H 0.962611 0.743015 0.538911 0.103 Uiso 1 1 calc R U . . .
 H16B H 1.000307 0.692934 0.486985 0.103 Uiso 1 1 calc R U . . .
 H16C H 1.045535 0.683335 0.549067 0.103 Uiso 1 1 calc R U . . .
 C17 C 0.54898(17) 0.51972(15) 0.57571(10) 0.0285(5) Uani 1 1 d . . . . .
 C18 C 0.53138(19) 0.57432(16) 0.61795(11) 0.0328(6) Uani 1 1 d . . . . .
 C19 C 0.4595(2) 0.55932(18) 0.65656(12) 0.0413(7) Uani 1 1 d . . . . .
 H19 H 0.444866 0.595361 0.685144 0.050 Uiso 1 1 calc R U . . .
 C20 C 0.4083(2) 0.49222(19) 0.65414(12) 0.0437(7) Uani 1 1 d . . . . .
 H20 H 0.359818 0.482768 0.681156 0.052 Uiso 1 1 calc R U . . .
 C21 C 0.42799(19) 0.44004(18) 0.61287(12) 0.0410(7) Uani 1 1 d . . . . .
 H21 H 0.393151 0.394373 0.611879 0.049 Uiso 1 1 calc R U . . .
 C22 C 0.49834(18) 0.45261(17) 0.57213(10) 0.0332(6) Uani 1 1 d . . . . .
 C23 C 0.5876(2) 0.64599(16) 0.62169(12) 0.0399(7) Uani 1 1 d . . . . .
 H23 H 0.627037 0.650283 0.586481 0.048 Uiso 1 1 calc R U . . .
 C24 C 0.5240(3) 0.71531(18) 0.62518(16) 0.0560(9) Uani 1 1 d . . . . .
 H24A H 0.478753 0.714511 0.593574 0.084 Uiso 1 1 calc R U . . .
 H24B H 0.562658 0.760919 0.622745 0.084 Uiso 1 1 calc R U . . .
 H24C H 0.489695 0.714934 0.661463 0.084 Uiso 1 1 calc R U . . .
 C25 C 0.6543(2) 0.64376(18) 0.67355(15) 0.0490(8) Uani 1 1 d . . . . .
 H25A H 0.616894 0.639869 0.708586 0.074 Uiso 1 1 calc R U . . .
 H25B H 0.692080 0.689922 0.674600 0.074 Uiso 1 1 calc R U . . .
 H25C H 0.696177 0.600075 0.670469 0.074 Uiso 1 1 calc R U . . .
 C26 C 0.5180(2) 0.39373(17) 0.52731(12) 0.0414(7) Uani 1 1 d . . . . .
 H26 H 0.569920 0.413159 0.502494 0.050 Uiso 1 1 calc R U . . .
 C27 C 0.4320(3) 0.3796(2) 0.48921(14) 0.0564(9) Uani 1 1 d . . . . .
 H27A H 0.447795 0.341708 0.460423 0.085 Uiso 1 1 calc R U . . .
 H27B H 0.413897 0.426636 0.470285 0.085 Uiso 1 1 calc R U . . .
 H27C H 0.379308 0.361539 0.512549 0.085 Uiso 1 1 calc R U . . .
 C28 C 0.5522(3) 0.3204(2) 0.55430(15) 0.0578(9) Uani 1 1 d . . . . .
 H28A H 0.502028 0.299268 0.578182 0.087 Uiso 1 1 calc R U . . .
 H28B H 0.607990 0.330492 0.577802 0.087 Uiso 1 1 calc R U . . .
 H28C H 0.568602 0.284415 0.524234 0.087 Uiso 1 1 calc R U . . .
 C29 C 0.7963(2) 0.28167(15) 0.79611(11) 0.0351(6) Uani 1 1 d . . . . .
 C30 C 0.8897(2) 0.29543(17) 0.81168(11) 0.0369(6) Uani 1 1 d . . . . .
 H30 H 0.912387 0.266817 0.843031 0.044 Uiso 1 1 calc R U . . .
 C31 C 0.9549(2) 0.34554(16) 0.78759(11) 0.0361(6) Uani 1 1 d . . . . .
 C32 C 0.7419(3) 0.22955(16) 0.83468(11) 0.0443(7) Uani 1 1 d . . . . .
 H32A H 0.687788 0.256475 0.850898 0.067 Uiso 1 1 calc R U . . .
 H32B H 0.783038 0.212059 0.865518 0.067 Uiso 1 1 calc R U . . .
 H32C H 0.719334 0.186223 0.812694 0.067 Uiso 1 1 calc R U . . .
 C33 C 1.0494(2) 0.3508(2) 0.81738(14) 0.0523(8) Uani 1 1 d . . . . .
 H33A H 1.099420 0.334276 0.791375 0.078 Uiso 1 1 calc R U . . .
 H33B H 1.049019 0.318500 0.851241 0.078 Uiso 1 1 calc R U . . .
 H33C H 1.060995 0.403035 0.828832 0.078 Uiso 1 1 calc R U . . .
 C34 C 0.6576(2) 0.29351(16) 0.73991(11) 0.0334(6) Uani 1 1 d . . . . .
 C35 C 0.5870(2) 0.34160(16) 0.75910(11) 0.0347(6) Uani 1 1 d . . . . .
 C36 C 0.4938(2) 0.32671(17) 0.74355(12) 0.0389(7) Uani 1 1 d . . . . .
 H36 H 0.445025 0.359937 0.755345 0.047 Uiso 1 1 calc R U . . .
 C37 C 0.4716(2) 0.26413(18) 0.71117(12) 0.0410(7) Uani 1 1 d . . . . .
 H37 H 0.407792 0.254221 0.701201 0.049 Uiso 1 1 calc R U . . .
 C38 C 0.5424(2) 0.21598(17) 0.69331(12) 0.0417(7) Uani 1 1 d . . . . .
 H38 H 0.526542 0.172960 0.671254 0.050 Uiso 1 1 calc R U . . .
 C39 C 0.6362(2) 0.22940(16) 0.70703(11) 0.0369(6) Uani 1 1 d . . . . .
 C40 C 0.6087(2) 0.40959(16) 0.79696(12) 0.0411(7) Uani 1 1 d . . . . .
 H40 H 0.676714 0.406452 0.808182 0.049 Uiso 1 1 calc R U . . .
 C41 C 0.5952(4) 0.48271(19) 0.76397(16) 0.0748(13) Uani 1 1 d . . . . .
 H41A H 0.633548 0.481444 0.729215 0.112 Uiso 1 1 calc R U . . .
 H41B H 0.614892 0.525283 0.787727 0.112 Uiso 1 1 calc R U . . .
 H41C H 0.528515 0.488419 0.753767 0.112 Uiso 1 1 calc R U . . .
 C42 C 0.5509(3) 0.4114(2) 0.85105(13) 0.0562(9) Uani 1 1 d . . . . .
 H42A H 0.483643 0.413055 0.841382 0.084 Uiso 1 1 calc R U . . .
 H42B H 0.567608 0.456142 0.873284 0.084 Uiso 1 1 calc R U . . .
 H42C H 0.563975 0.366118 0.873579 0.084 Uiso 1 1 calc R U . . .
 C43 C 0.7124(2) 0.17694(17) 0.68508(13) 0.0432(7) Uani 1 1 d . . . . .
 H43 H 0.771350 0.188582 0.706828 0.052 Uiso 1 1 calc R U . . .
 C44 C 0.7339(3) 0.1901(2) 0.62273(15) 0.0688(11) Uani 1 1 d . . . . .
 H44A H 0.784887 0.156483 0.610645 0.103 Uiso 1 1 calc R U . . .
 H44B H 0.753364 0.242550 0.617142 0.103 Uiso 1 1 calc R U . . .
 H44C H 0.677257 0.179955 0.599997 0.103 Uiso 1 1 calc R U . . .
 C45 C 0.6897(3) 0.09350(19) 0.69541(18) 0.0644(10) Uani 1 1 d . . . . .
 H45A H 0.634365 0.079153 0.672846 0.097 Uiso 1 1 calc R U . . .
 H45B H 0.676485 0.085495 0.735956 0.097 Uiso 1 1 calc R U . . .
 H45C H 0.743867 0.062635 0.684016 0.097 Uiso 1 1 calc R U . . .
 C46 C 1.00952(19) 0.43753(15) 0.72251(11) 0.0328(6) Uani 1 1 d . . . . .
 C47 C 1.0757(2) 0.41165(17) 0.68179(13) 0.0395(7) Uani 1 1 d D . . . .
 C48 C 1.1402(2) 0.4620(2) 0.65920(14) 0.0501(8) Uani 1 1 d . . . . .
 H48 H 1.184431 0.445042 0.631620 0.060 Uiso 1 1 calc R U . . .
 C49 C 1.1412(2) 0.5360(2) 0.67601(16) 0.0574(9) Uani 1 1 d . . . . .
 H49 H 1.185234 0.570028 0.659637 0.069 Uiso 1 1 calc R U . . .
 C50 C 1.0783(2) 0.56095(18) 0.71661(16) 0.0537(9) Uani 1 1 d . . . . .
 H50 H 1.080402 0.612105 0.728320 0.064 Uiso 1 1 calc R U . . .
 C51 C 1.0117(2) 0.51314(17) 0.74091(13) 0.0400(7) Uani 1 1 d . . . . .
 C52 C 1.0891(10) 0.3289(4) 0.6673(7) 0.053(3) Uani 0.5 1 d D U P H 5
 H52 H 1.044066 0.298335 0.690608 0.064 Uiso 0.5 1 calc R U P H 5
 C53 C 1.0665(7) 0.3179(9) 0.6046(7) 0.069(3) Uani 0.5 1 d D U P H 5
 H53A H 1.002416 0.336017 0.596776 0.103 Uiso 0.5 1 calc R U P H 5
 H53B H 1.070764 0.264338 0.595029 0.103 Uiso 0.5 1 calc R U P H 5
 H53C H 1.111718 0.346333 0.581410 0.103 Uiso 0.5 1 calc R U P H 5
 C54 C 1.1898(9) 0.3041(7) 0.6809(5) 0.066(3) Uani 0.5 1 d D U P H 5
 H54A H 1.233655 0.328626 0.654446 0.099 Uiso 0.5 1 calc R U P H 5
 H54B H 1.194718 0.249393 0.676799 0.099 Uiso 0.5 1 calc R U P H 5
 H54C H 1.205536 0.318492 0.720063 0.099 Uiso 0.5 1 calc R U P H 5
 C55 C 0.9435(2) 0.5421(2) 0.78501(14) 0.0527(8) Uani 1 1 d . . . . .
 H55 H 0.907359 0.497879 0.799887 0.063 Uiso 1 1 calc R U . . .
 C56 C 0.8728(3) 0.5962(3) 0.75938(17) 0.0874(15) Uani 1 1 d . . . . .
 H56A H 0.906044 0.640231 0.744234 0.131 Uiso 1 1 calc R U . . .
 H56B H 0.828050 0.612304 0.788818 0.131 Uiso 1 1 calc R U . . .
 H56C H 0.838462 0.571117 0.728482 0.131 Uiso 1 1 calc R U . . .
 C57 C 0.9927(4) 0.5791(3) 0.83576(18) 0.0980(17) Uani 1 1 d . . . . .
 H57A H 1.038340 0.543882 0.852255 0.147 Uiso 1 1 calc R U . . .
 H57B H 0.945620 0.592682 0.864612 0.147 Uiso 1 1 calc R U . . .
 H57C H 1.025631 0.624588 0.822958 0.147 Uiso 1 1 calc R U . . .
 C3 C 0.6566(2) 0.6289(2) 0.45807(15) 0.0432(9) Uani 0.85 1 d D U P I 1
 H3A H 0.633475 0.653159 0.422730 0.052 Uiso 0.85 1 calc R U P I 1
 H3B H 0.675175 0.668829 0.485289 0.052 Uiso 0.85 1 calc R U P I 1
 C3A C 0.6382(4) 0.5589(10) 0.4320(4) 0.039(4) Uani 0.15 1 d D U P I 2
 H3AA H 0.616104 0.586962 0.398048 0.046 Uiso 0.15 1 calc R U P I 2
 H3AB H 0.632336 0.504336 0.424109 0.046 Uiso 0.15 1 calc R U P I 2
 C13A C 0.8008(18) 0.3833(11) 0.3882(2) 0.068(5) Uani 0.4 1 d D U P G 4
 H13D H 0.860804 0.364308 0.373190 0.103 Uiso 0.4 1 calc R U P G 4
 H13E H 0.789475 0.434151 0.373644 0.103 Uiso 0.4 1 calc R U P G 4
 H13F H 0.749377 0.350011 0.376173 0.103 Uiso 0.4 1 calc R U P G 4
 C12A C 0.812(2) 0.3091(9) 0.4820(12) 0.053(4) Uani 0.4 1 d D U P G 4
 H12D H 0.811806 0.315921 0.523494 0.079 Uiso 0.4 1 calc R U P G 4
 H12E H 0.869794 0.283754 0.470264 0.079 Uiso 0.4 1 calc R U P G 4
 H12F H 0.757039 0.278317 0.471070 0.079 Uiso 0.4 1 calc R U P G 4
 C52A C 1.0688(10) 0.3306(4) 0.6616(7) 0.053(3) Uani 0.5 1 d D U P H 6
 H52A H 1.025784 0.303801 0.688578 0.063 Uiso 0.5 1 calc R U P H 6
 C54A C 1.1632(9) 0.2898(7) 0.6633(6) 0.075(3) Uani 0.5 1 d D U P H 6
 H54D H 1.202126 0.306066 0.631045 0.113 Uiso 0.5 1 calc R U P H 6
 H54E H 1.152630 0.235424 0.661006 0.113 Uiso 0.5 1 calc R U P H 6
 H54F H 1.195743 0.301793 0.699071 0.113 Uiso 0.5 1 calc R U P H 6
 C53A C 1.0265(8) 0.3223(9) 0.6024(7) 0.069(3) Uani 0.5 1 d D U P H 6
 H53D H 0.963465 0.344926 0.601771 0.103 Uiso 0.5 1 calc R U P H 6
 H53E H 1.021907 0.268789 0.592656 0.103 Uiso 0.5 1 calc R U P H 6
 H53F H 1.066994 0.347845 0.574564 0.103 Uiso 0.5 1 calc R U P H 6


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Cu1 Mg1 2.5451(9) . ?
 Cu1 C1 1.991(2) . ?
 Mg1 N3 2.093(2) . ?
 Mg1 N4 2.108(2) . ?
 N1 C1 1.341(3) . ?
 N1 C2 1.474(3) . ?
 N1 C5 1.448(3) . ?
 N2 C1 1.340(3) . ?
 N2 C4 1.465(3) . ?
 N2 C17 1.449(3) . ?
 N3 C29 1.324(3) . ?
 N3 C34 1.446(4) . ?
 N4 C31 1.320(3) . ?
 N4 C46 1.422(3) . ?
 C2 H2AA 0.9900 . ?
 C2 H2AB 0.9900 . ?
 C2 H2BC 0.9900 . ?
 C2 H2BD 0.9900 . ?
 C2 C3 1.515(4) . ?
 C2 C3A 1.519(6) . ?
 C4 H4AA 0.9900 . ?
 C4 H4AB 0.9900 . ?
 C4 H4BC 0.9900 . ?
 C4 H4BD 0.9900 . ?
 C4 C3 1.517(4) . ?
 C4 C3A 1.518(6) . ?
 C5 C6 1.399(4) . ?
 C5 C10 1.399(4) . ?
 C6 C7 1.393(4) . ?
 C6 C11 1.519(4) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.361(5) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.382(5) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.378(4) . ?
 C10 C14 1.520(4) . ?
 C11 H11 1.0000 . ?
 C11 H11A 1.0000 . ?
 C11 C12 1.517(5) . ?
 C11 C13 1.525(5) . ?
 C11 C13A 1.523(5) . ?
 C11 C12A 1.519(5) . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C14 H14 1.0000 . ?
 C14 C15 1.513(5) . ?
 C14 C16 1.525(5) . ?
 C15 H15A 0.9800 . ?
 C15 H15B 0.9800 . ?
 C15 H15C 0.9800 . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C17 C18 1.409(4) . ?
 C17 C22 1.394(4) . ?
 C18 C19 1.389(4) . ?
 C18 C23 1.505(4) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.396(4) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.369(4) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.399(4) . ?
 C22 C26 1.509(4) . ?
 C23 H23 1.0000 . ?
 C23 C24 1.529(4) . ?
 C23 C25 1.541(4) . ?
 C24 H24A 0.9800 . ?
 C24 H24B 0.9800 . ?
 C24 H24C 0.9800 . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C26 H26 1.0000 . ?
 C26 C27 1.531(4) . ?
 C26 C28 1.528(5) . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C28 H28A 0.9800 . ?
 C28 H28B 0.9800 . ?
 C28 H28C 0.9800 . ?
 C29 C30 1.394(4) . ?
 C29 C32 1.507(4) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.402(4) . ?
 C31 C33 1.513(4) . ?
 C32 H32A 0.9800 . ?
 C32 H32B 0.9800 . ?
 C32 H32C 0.9800 . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 C34 C35 1.390(4) . ?
 C34 C39 1.409(4) . ?
 C35 C36 1.395(4) . ?
 C35 C40 1.531(4) . ?
 C36 H36 0.9500 . ?
 C36 C37 1.383(4) . ?
 C37 H37 0.9500 . ?
 C37 C38 1.383(4) . ?
 C38 H38 0.9500 . ?
 C38 C39 1.388(4) . ?
 C39 C43 1.516(4) . ?
 C40 H40 1.0000 . ?
 C40 C41 1.524(4) . ?
 C40 C42 1.511(4) . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 H41C 0.9800 . ?
 C42 H42A 0.9800 . ?
 C42 H42B 0.9800 . ?
 C42 H42C 0.9800 . ?
 C43 H43 1.0000 . ?
 C43 C44 1.512(4) . ?
 C43 C45 1.536(4) . ?
 C44 H44A 0.9800 . ?
 C44 H44B 0.9800 . ?
 C44 H44C 0.9800 . ?
 C45 H45A 0.9800 . ?
 C45 H45B 0.9800 . ?
 C45 H45C 0.9800 . ?
 C46 C47 1.416(4) . ?
 C46 C51 1.411(4) . ?
 C47 C48 1.383(4) . ?
 C47 C52 1.520(6) . ?
 C47 C52A 1.520(6) . ?
 C48 H48 0.9500 . ?
 C48 C49 1.374(5) . ?
 C49 H49 0.9500 . ?
 C49 C50 1.378(5) . ?
 C50 H50 0.9500 . ?
 C50 C51 1.392(4) . ?
 C51 C55 1.506(4) . ?
 C52 H52 1.0000 . ?
 C52 C53 1.520(5) . ?
 C52 C54 1.526(5) . ?
 C53 H53A 0.9800 . ?
 C53 H53B 0.9800 . ?
 C53 H53C 0.9800 . ?
 C54 H54A 0.9800 . ?
 C54 H54B 0.9800 . ?
 C54 H54C 0.9800 . ?
 C55 H55 1.0000 . ?
 C55 C56 1.513(5) . ?
 C55 C57 1.529(5) . ?
 C56 H56A 0.9800 . ?
 C56 H56B 0.9800 . ?
 C56 H56C 0.9800 . ?
 C57 H57A 0.9800 . ?
 C57 H57B 0.9800 . ?
 C57 H57C 0.9800 . ?
 C3 H3A 0.9900 . ?
 C3 H3B 0.9900 . ?
 C3A H3AA 0.9900 . ?
 C3A H3AB 0.9900 . ?
 C13A H13D 0.9800 . ?
 C13A H13E 0.9800 . ?
 C13A H13F 0.9800 . ?
 C12A H12D 0.9800 . ?
 C12A H12E 0.9800 . ?
 C12A H12F 0.9800 . ?
 C52A H52A 1.0000 . ?
 C52A C54A 1.521(5) . ?
 C52A C53A 1.519(5) . ?
 C54A H54D 0.9800 . ?
 C54A H54E 0.9800 . ?
 C54A H54F 0.9800 . ?
 C53A H53D 0.9800 . ?
 C53A H53E 0.9800 . ?
 C53A H53F 0.9800 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C1 Cu1 Mg1 177.92(7) . . ?
 N3 Mg1 Cu1 134.86(8) . . ?
 N3 Mg1 N4 88.25(9) . . ?
 N4 Mg1 Cu1 136.70(7) . . ?
 C1 N1 C2 125.1(2) . . ?
 C1 N1 C5 119.7(2) . . ?
 C5 N1 C2 114.92(19) . . ?
 C1 N2 C4 125.5(2) . . ?
 C1 N2 C17 120.2(2) . . ?
 C17 N2 C4 114.35(19) . . ?
 C29 N3 Mg1 127.6(2) . . ?
 C29 N3 C34 118.0(2) . . ?
 C34 N3 Mg1 114.33(16) . . ?
 C31 N4 Mg1 126.5(2) . . ?
 C31 N4 C46 119.3(2) . . ?
 C46 N4 Mg1 114.11(16) . . ?
 N1 C1 Cu1 121.08(18) . . ?
 N2 C1 Cu1 122.71(17) . . ?
 N2 C1 N1 116.2(2) . . ?
 N1 C2 H2AA 109.7 . . ?
 N1 C2 H2AB 109.7 . . ?
 N1 C2 H2BC 110.4 . . ?
 N1 C2 H2BD 110.4 . . ?
 N1 C2 C3 109.8(2) . . ?
 N1 C2 C3A 106.8(6) . . ?
 H2AA C2 H2AB 108.2 . . ?
 H2BC C2 H2BD 108.6 . . ?
 C3 C2 H2AA 109.7 . . ?
 C3 C2 H2AB 109.7 . . ?
 C3A C2 H2BC 110.4 . . ?
 C3A C2 H2BD 110.4 . . ?
 N2 C4 H4AA 109.7 . . ?
 N2 C4 H4AB 109.7 . . ?
 N2 C4 H4BC 110.3 . . ?
 N2 C4 H4BD 110.3 . . ?
 N2 C4 C3 109.7(2) . . ?
 N2 C4 C3A 107.0(6) . . ?
 H4AA C4 H4AB 108.2 . . ?
 H4BC C4 H4BD 108.6 . . ?
 C3 C4 H4AA 109.7 . . ?
 C3 C4 H4AB 109.7 . . ?
 C3A C4 H4BC 110.3 . . ?
 C3A C4 H4BD 110.3 . . ?
 C6 C5 N1 118.4(2) . . ?
 C10 C5 N1 119.3(2) . . ?
 C10 C5 C6 122.2(2) . . ?
 C5 C6 C11 122.9(2) . . ?
 C7 C6 C5 117.6(3) . . ?
 C7 C6 C11 119.6(3) . . ?
 C6 C7 H7 119.5 . . ?
 C8 C7 C6 120.9(3) . . ?
 C8 C7 H7 119.5 . . ?
 C7 C8 H8 119.6 . . ?
 C7 C8 C9 120.7(3) . . ?
 C9 C8 H8 119.6 . . ?
 C8 C9 H9 119.5 . . ?
 C10 C9 C8 121.0(3) . . ?
 C10 C9 H9 119.5 . . ?
 C5 C10 C14 121.8(2) . . ?
 C9 C10 C5 117.6(3) . . ?
 C9 C10 C14 120.6(3) . . ?
 C6 C11 H11 108.6 . . ?
 C6 C11 H11A 106.0 . . ?
 C6 C11 C13 110.5(7) . . ?
 C6 C11 C13A 111.8(11) . . ?
 C6 C11 C12A 111.0(15) . . ?
 C12 C11 C6 111.1(11) . . ?
 C12 C11 H11 108.6 . . ?
 C12 C11 C13 109.3(9) . . ?
 C13 C11 H11 108.6 . . ?
 C13A C11 H11A 106.0 . . ?
 C12A C11 H11A 106.0 . . ?
 C12A C11 C13A 115.3(14) . . ?
 C11 C12 H12A 109.5 . . ?
 C11 C12 H12B 109.5 . . ?
 C11 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C11 C13 H13A 109.5 . . ?
 C11 C13 H13B 109.5 . . ?
 C11 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C10 C14 H14 107.6 . . ?
 C10 C14 C16 114.0(3) . . ?
 C15 C14 C10 110.1(3) . . ?
 C15 C14 H14 107.6 . . ?
 C15 C14 C16 109.7(3) . . ?
 C16 C14 H14 107.6 . . ?
 C14 C15 H15A 109.5 . . ?
 C14 C15 H15B 109.5 . . ?
 C14 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 C14 C16 H16A 109.5 . . ?
 C14 C16 H16B 109.5 . . ?
 C14 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C18 C17 N2 117.6(2) . . ?
 C22 C17 N2 119.5(2) . . ?
 C22 C17 C18 122.7(2) . . ?
 C17 C18 C23 122.0(2) . . ?
 C19 C18 C17 117.2(3) . . ?
 C19 C18 C23 120.8(3) . . ?
 C18 C19 H19 119.4 . . ?
 C18 C19 C20 121.2(3) . . ?
 C20 C19 H19 119.4 . . ?
 C19 C20 H20 120.0 . . ?
 C21 C20 C19 120.1(3) . . ?
 C21 C20 H20 120.0 . . ?
 C20 C21 H21 119.3 . . ?
 C20 C21 C22 121.3(3) . . ?
 C22 C21 H21 119.3 . . ?
 C17 C22 C21 117.5(2) . . ?
 C17 C22 C26 122.7(2) . . ?
 C21 C22 C26 119.8(3) . . ?
 C18 C23 H23 108.2 . . ?
 C18 C23 C24 111.9(3) . . ?
 C18 C23 C25 110.4(2) . . ?
 C24 C23 H23 108.2 . . ?
 C24 C23 C25 109.9(3) . . ?
 C25 C23 H23 108.2 . . ?
 C23 C24 H24A 109.5 . . ?
 C23 C24 H24B 109.5 . . ?
 C23 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 C23 C25 H25A 109.5 . . ?
 C23 C25 H25B 109.5 . . ?
 C23 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C22 C26 H26 107.6 . . ?
 C22 C26 C27 111.9(3) . . ?
 C22 C26 C28 111.2(2) . . ?
 C27 C26 H26 107.6 . . ?
 C28 C26 H26 107.6 . . ?
 C28 C26 C27 110.8(3) . . ?
 C26 C27 H27A 109.5 . . ?
 C26 C27 H27B 109.5 . . ?
 C26 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 C26 C28 H28A 109.5 . . ?
 C26 C28 H28B 109.5 . . ?
 C26 C28 H28C 109.5 . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?
 N3 C29 C30 123.7(3) . . ?
 N3 C29 C32 120.5(3) . . ?
 C30 C29 C32 115.9(3) . . ?
 C29 C30 H30 115.4 . . ?
 C29 C30 C31 129.1(2) . . ?
 C31 C30 H30 115.4 . . ?
 N4 C31 C30 124.5(3) . . ?
 N4 C31 C33 119.7(3) . . ?
 C30 C31 C33 115.8(3) . . ?
 C29 C32 H32A 109.5 . . ?
 C29 C32 H32B 109.5 . . ?
 C29 C32 H32C 109.5 . . ?
 H32A C32 H32B 109.5 . . ?
 H32A C32 H32C 109.5 . . ?
 H32B C32 H32C 109.5 . . ?
 C31 C33 H33A 109.5 . . ?
 C31 C33 H33B 109.5 . . ?
 C31 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 C35 C34 N3 119.4(2) . . ?
 C35 C34 C39 121.3(3) . . ?
 C39 C34 N3 119.2(3) . . ?
 C34 C35 C36 118.7(3) . . ?
 C34 C35 C40 121.9(3) . . ?
 C36 C35 C40 119.4(3) . . ?
 C35 C36 H36 119.6 . . ?
 C37 C36 C35 120.8(3) . . ?
 C37 C36 H36 119.6 . . ?
 C36 C37 H37 120.0 . . ?
 C36 C37 C38 119.9(3) . . ?
 C38 C37 H37 120.0 . . ?
 C37 C38 H38 119.4 . . ?
 C37 C38 C39 121.2(3) . . ?
 C39 C38 H38 119.4 . . ?
 C34 C39 C43 122.0(3) . . ?
 C38 C39 C34 118.1(3) . . ?
 C38 C39 C43 119.8(3) . . ?
 C35 C40 H40 107.6 . . ?
 C41 C40 C35 110.7(2) . . ?
 C41 C40 H40 107.6 . . ?
 C42 C40 C35 113.3(3) . . ?
 C42 C40 H40 107.6 . . ?
 C42 C40 C41 109.9(3) . . ?
 C40 C41 H41A 109.5 . . ?
 C40 C41 H41B 109.5 . . ?
 C40 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 C40 C42 H42A 109.5 . . ?
 C40 C42 H42B 109.5 . . ?
 C40 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 C39 C43 H43 107.1 . . ?
 C39 C43 C45 113.0(3) . . ?
 C44 C43 C39 112.1(3) . . ?
 C44 C43 H43 107.1 . . ?
 C44 C43 C45 110.1(3) . . ?
 C45 C43 H43 107.1 . . ?
 C43 C44 H44A 109.5 . . ?
 C43 C44 H44B 109.5 . . ?
 C43 C44 H44C 109.5 . . ?
 H44A C44 H44B 109.5 . . ?
 H44A C44 H44C 109.5 . . ?
 H44B C44 H44C 109.5 . . ?
 C43 C45 H45A 109.5 . . ?
 C43 C45 H45B 109.5 . . ?
 C43 C45 H45C 109.5 . . ?
 H45A C45 H45B 109.5 . . ?
 H45A C45 H45C 109.5 . . ?
 H45B C45 H45C 109.5 . . ?
 C47 C46 N4 119.9(2) . . ?
 C51 C46 N4 119.9(2) . . ?
 C51 C46 C47 120.1(3) . . ?
 C46 C47 C52 123.1(7) . . ?
 C46 C47 C52A 118.4(7) . . ?
 C48 C47 C46 119.1(3) . . ?
 C48 C47 C52 117.2(7) . . ?
 C48 C47 C52A 122.4(7) . . ?
 C47 C48 H48 119.5 . . ?
 C49 C48 C47 121.1(3) . . ?
 C49 C48 H48 119.5 . . ?
 C48 C49 H49 120.0 . . ?
 C48 C49 C50 120.0(3) . . ?
 C50 C49 H49 120.0 . . ?
 C49 C50 H50 119.1 . . ?
 C49 C50 C51 121.7(3) . . ?
 C51 C50 H50 119.1 . . ?
 C46 C51 C55 121.4(3) . . ?
 C50 C51 C46 118.0(3) . . ?
 C50 C51 C55 120.5(3) . . ?
 C47 C52 H52 109.0 . . ?
 C47 C52 C54 110.4(8) . . ?
 C53 C52 C47 108.3(10) . . ?
 C53 C52 H52 109.0 . . ?
 C53 C52 C54 111.2(9) . . ?
 C54 C52 H52 109.0 . . ?
 C52 C53 H53A 109.5 . . ?
 C52 C53 H53B 109.5 . . ?
 C52 C53 H53C 109.5 . . ?
 H53A C53 H53B 109.5 . . ?
 H53A C53 H53C 109.5 . . ?
 H53B C53 H53C 109.5 . . ?
 C52 C54 H54A 109.5 . . ?
 C52 C54 H54B 109.5 . . ?
 C52 C54 H54C 109.5 . . ?
 H54A C54 H54B 109.5 . . ?
 H54A C54 H54C 109.5 . . ?
 H54B C54 H54C 109.5 . . ?
 C51 C55 H55 107.4 . . ?
 C51 C55 C56 111.6(3) . . ?
 C51 C55 C57 112.9(3) . . ?
 C56 C55 H55 107.4 . . ?
 C56 C55 C57 109.7(3) . . ?
 C57 C55 H55 107.4 . . ?
 C55 C56 H56A 109.5 . . ?
 C55 C56 H56B 109.5 . . ?
 C55 C56 H56C 109.5 . . ?
 H56A C56 H56B 109.5 . . ?
 H56A C56 H56C 109.5 . . ?
 H56B C56 H56C 109.5 . . ?
 C55 C57 H57A 109.5 . . ?
 C55 C57 H57B 109.5 . . ?
 C55 C57 H57C 109.5 . . ?
 H57A C57 H57B 109.5 . . ?
 H57A C57 H57C 109.5 . . ?
 H57B C57 H57C 109.5 . . ?
 C2 C3 C4 107.8(3) . . ?
 C2 C3 H3A 110.1 . . ?
 C2 C3 H3B 110.1 . . ?
 C4 C3 H3A 110.1 . . ?
 C4 C3 H3B 110.1 . . ?
 H3A C3 H3B 108.5 . . ?
 C2 C3A H3AA 110.2 . . ?
 C2 C3A H3AB 110.2 . . ?
 C4 C3A C2 107.5(5) . . ?
 C4 C3A H3AA 110.2 . . ?
 C4 C3A H3AB 110.2 . . ?
 H3AA C3A H3AB 108.5 . . ?
 C11 C13A H13D 109.5 . . ?
 C11 C13A H13E 109.5 . . ?
 C11 C13A H13F 109.5 . . ?
 H13D C13A H13E 109.5 . . ?
 H13D C13A H13F 109.5 . . ?
 H13E C13A H13F 109.5 . . ?
 C11 C12A H12D 109.5 . . ?
 C11 C12A H12E 109.5 . . ?
 C11 C12A H12F 109.5 . . ?
 H12D C12A H12E 109.5 . . ?
 H12D C12A H12F 109.5 . . ?
 H12E C12A H12F 109.5 . . ?
 C47 C52A H52A 107.0 . . ?
 C47 C52A C54A 112.7(9) . . ?
 C54A C52A H52A 107.0 . . ?
 C53A C52A C47 113.7(10) . . ?
 C53A C52A H52A 107.0 . . ?
 C53A C52A C54A 109.0(9) . . ?
 C52A C54A H54D 109.5 . . ?
 C52A C54A H54E 109.5 . . ?
 C52A C54A H54F 109.5 . . ?
 H54D C54A H54E 109.5 . . ?
 H54D C54A H54F 109.5 . . ?
 H54E C54A H54F 109.5 . . ?
 C52A C53A H53D 109.5 . . ?
 C52A C53A H53E 109.5 . . ?
 C52A C53A H53F 109.5 . . ?
 H53D C53A H53E 109.5 . . ?
 H53D C53A H53F 109.5 . . ?
 H53E C53A H53F 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Mg1 N3 C29 C30 -1.6(4) . . . . ?
 Mg1 N3 C29 C32 177.68(19) . . . . ?
 Mg1 N3 C34 C35 -82.4(3) . . . . ?
 Mg1 N3 C34 C39 93.8(2) . . . . ?
 Mg1 N4 C31 C30 -3.9(4) . . . . ?
 Mg1 N4 C31 C33 177.9(2) . . . . ?
 Mg1 N4 C46 C47 -88.1(3) . . . . ?
 Mg1 N4 C46 C51 88.7(3) . . . . ?
 N1 C2 C3 C4 -53.1(3) . . . . ?
 N1 C2 C3A C4 58.8(11) . . . . ?
 N1 C5 C6 C7 174.7(2) . . . . ?
 N1 C5 C6 C11 -4.5(4) . . . . ?
 N1 C5 C10 C9 -175.3(2) . . . . ?
 N1 C5 C10 C14 6.7(4) . . . . ?
 N2 C4 C3 C2 53.3(3) . . . . ?
 N2 C4 C3A C2 -58.6(11) . . . . ?
 N2 C17 C18 C19 174.5(2) . . . . ?
 N2 C17 C18 C23 -5.6(4) . . . . ?
 N2 C17 C22 C21 -175.6(2) . . . . ?
 N2 C17 C22 C26 5.6(4) . . . . ?
 N3 C29 C30 C31 5.3(5) . . . . ?
 N3 C34 C35 C36 174.0(2) . . . . ?
 N3 C34 C35 C40 -6.5(4) . . . . ?
 N3 C34 C39 C38 -175.1(2) . . . . ?
 N3 C34 C39 C43 3.0(4) . . . . ?
 N4 C46 C47 C48 174.8(3) . . . . ?
 N4 C46 C47 C52 -13.9(7) . . . . ?
 N4 C46 C47 C52A -1.0(7) . . . . ?
 N4 C46 C51 C50 -174.9(3) . . . . ?
 N4 C46 C51 C55 4.4(4) . . . . ?
 C1 N1 C2 C3 28.0(4) . . . . ?
 C1 N1 C2 C3A -30.6(5) . . . . ?
 C1 N1 C5 C6 84.4(3) . . . . ?
 C1 N1 C5 C10 -100.3(3) . . . . ?
 C1 N2 C4 C3 -28.4(4) . . . . ?
 C1 N2 C4 C3A 30.2(6) . . . . ?
 C1 N2 C17 C18 94.1(3) . . . . ?
 C1 N2 C17 C22 -90.5(3) . . . . ?
 C2 N1 C1 Cu1 179.89(19) . . . . ?
 C2 N1 C1 N2 0.2(4) . . . . ?
 C2 N1 C5 C6 -90.3(3) . . . . ?
 C2 N1 C5 C10 85.0(3) . . . . ?
 C4 N2 C1 Cu1 -179.6(2) . . . . ?
 C4 N2 C1 N1 0.1(4) . . . . ?
 C4 N2 C17 C18 -85.4(3) . . . . ?
 C4 N2 C17 C22 90.0(3) . . . . ?
 C5 N1 C1 Cu1 5.7(3) . . . . ?
 C5 N1 C1 N2 -174.1(2) . . . . ?
 C5 N1 C2 C3 -157.6(2) . . . . ?
 C5 N1 C2 C3A 143.8(5) . . . . ?
 C5 C6 C7 C8 0.4(4) . . . . ?
 C5 C6 C11 C12 -109.5(6) . . . . ?
 C5 C6 C11 C13 129.0(5) . . . . ?
 C5 C6 C11 C13A 104.2(7) . . . . ?
 C5 C6 C11 C12A -125.5(9) . . . . ?
 C5 C10 C14 C15 91.1(3) . . . . ?
 C5 C10 C14 C16 -145.0(3) . . . . ?
 C6 C5 C10 C9 -0.1(4) . . . . ?
 C6 C5 C10 C14 -178.2(2) . . . . ?
 C6 C7 C8 C9 0.2(5) . . . . ?
 C7 C6 C11 C12 71.3(6) . . . . ?
 C7 C6 C11 C13 -50.2(6) . . . . ?
 C7 C6 C11 C13A -74.9(8) . . . . ?
 C7 C6 C11 C12A 55.3(9) . . . . ?
 C7 C8 C9 C10 -0.9(5) . . . . ?
 C8 C9 C10 C5 0.8(4) . . . . ?
 C8 C9 C10 C14 178.9(3) . . . . ?
 C9 C10 C14 C15 -86.8(4) . . . . ?
 C9 C10 C14 C16 37.0(4) . . . . ?
 C10 C5 C6 C7 -0.5(4) . . . . ?
 C10 C5 C6 C11 -179.7(2) . . . . ?
 C11 C6 C7 C8 179.6(3) . . . . ?
 C17 N2 C1 Cu1 0.9(3) . . . . ?
 C17 N2 C1 N1 -179.4(2) . . . . ?
 C17 N2 C4 C3 151.1(2) . . . . ?
 C17 N2 C4 C3A -150.3(5) . . . . ?
 C17 C18 C19 C20 1.2(4) . . . . ?
 C17 C18 C23 C24 129.4(3) . . . . ?
 C17 C18 C23 C25 -107.9(3) . . . . ?
 C17 C22 C26 C27 -119.3(3) . . . . ?
 C17 C22 C26 C28 116.2(3) . . . . ?
 C18 C17 C22 C21 -0.5(4) . . . . ?
 C18 C17 C22 C26 -179.3(2) . . . . ?
 C18 C19 C20 C21 -0.6(4) . . . . ?
 C19 C18 C23 C24 -50.8(4) . . . . ?
 C19 C18 C23 C25 71.9(3) . . . . ?
 C19 C20 C21 C22 -0.6(4) . . . . ?
 C20 C21 C22 C17 1.2(4) . . . . ?
 C20 C21 C22 C26 180.0(3) . . . . ?
 C21 C22 C26 C27 61.9(4) . . . . ?
 C21 C22 C26 C28 -62.6(3) . . . . ?
 C22 C17 C18 C19 -0.7(4) . . . . ?
 C22 C17 C18 C23 179.1(2) . . . . ?
 C23 C18 C19 C20 -178.6(3) . . . . ?
 C29 N3 C34 C35 95.7(3) . . . . ?
 C29 N3 C34 C39 -88.0(3) . . . . ?
 C29 C30 C31 N4 -2.3(5) . . . . ?
 C29 C30 C31 C33 175.9(3) . . . . ?
 C31 N4 C46 C47 88.9(3) . . . . ?
 C31 N4 C46 C51 -94.3(3) . . . . ?
 C32 C29 C30 C31 -174.0(3) . . . . ?
 C34 N3 C29 C30 -179.5(3) . . . . ?
 C34 N3 C29 C32 -0.2(4) . . . . ?
 C34 C35 C36 C37 1.9(4) . . . . ?
 C34 C35 C40 C41 109.4(4) . . . . ?
 C34 C35 C40 C42 -126.7(3) . . . . ?
 C34 C39 C43 C44 -101.9(3) . . . . ?
 C34 C39 C43 C45 132.9(3) . . . . ?
 C35 C34 C39 C38 1.1(4) . . . . ?
 C35 C34 C39 C43 179.2(3) . . . . ?
 C35 C36 C37 C38 -0.7(4) . . . . ?
 C36 C35 C40 C41 -71.1(4) . . . . ?
 C36 C35 C40 C42 52.8(4) . . . . ?
 C36 C37 C38 C39 -0.3(4) . . . . ?
 C37 C38 C39 C34 0.2(4) . . . . ?
 C37 C38 C39 C43 -177.9(3) . . . . ?
 C38 C39 C43 C44 76.2(4) . . . . ?
 C38 C39 C43 C45 -49.0(4) . . . . ?
 C39 C34 C35 C36 -2.1(4) . . . . ?
 C39 C34 C35 C40 177.4(2) . . . . ?
 C40 C35 C36 C37 -177.6(3) . . . . ?
 C46 N4 C31 C30 179.4(3) . . . . ?
 C46 N4 C31 C33 1.3(4) . . . . ?
 C46 C47 C48 C49 0.5(5) . . . . ?
 C46 C47 C52 C53 118.9(9) . . . . ?
 C46 C47 C52 C54 -119.1(9) . . . . ?
 C46 C47 C52A C54A -131.3(10) . . . . ?
 C46 C47 C52A C53A 104.0(10) . . . . ?
 C46 C51 C55 C56 -110.4(4) . . . . ?
 C46 C51 C55 C57 125.4(4) . . . . ?
 C47 C46 C51 C50 1.9(4) . . . . ?
 C47 C46 C51 C55 -178.8(3) . . . . ?
 C47 C48 C49 C50 1.0(5) . . . . ?
 C48 C47 C52 C53 -69.7(9) . . . . ?
 C48 C47 C52 C54 52.3(12) . . . . ?
 C48 C47 C52A C54A 53.0(14) . . . . ?
 C48 C47 C52A C53A -71.7(11) . . . . ?
 C48 C49 C50 C51 -1.1(5) . . . . ?
 C49 C50 C51 C46 -0.4(5) . . . . ?
 C49 C50 C51 C55 -179.7(3) . . . . ?
 C50 C51 C55 C56 68.8(4) . . . . ?
 C50 C51 C55 C57 -55.4(5) . . . . ?
 C51 C46 C47 C48 -2.0(4) . . . . ?
 C51 C46 C47 C52 169.3(6) . . . . ?
 C51 C46 C47 C52A -177.9(7) . . . . ?
 C52 C47 C48 C49 -171.2(7) . . . . ?
 C52A C47 C48 C49 176.2(7) . . . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.242 0.401 0.943 213.5 39.4 '0.5 benzene,0.5 pentane'
 2 0.258 0.599 0.443 213.5 39.2 '0.5 benzene,0.5 pentane'
 3 0.742 0.099 0.057 213.5 39.1 '0.5 benzene,0.5 pentane'
 4 0.758 0.901 0.557 213.5 39.4 '0.5 benzene,0.5 pentane'

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
#===end
data_s24djl06
_audit_creation_date               2024-06-10
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number             2014-3
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety           'C57 H83 Cu Mg N4, C5 H12'
_chemical_formula_sum              'C62 H95 Cu Mg N4'
_chemical_formula_weight           984.26
_chemical_absolute_configuration   ?
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cu' 'Cu' -1.9646 0.5888
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mg' 'Mg' 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'orthorhombic'
_space_group_IT_number             19
_space_group_name_H-M_alt          'P 21 21 21'
_space_group_name_Hall             'P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'

_cell_length_a                     14.32060(10)
_cell_length_b                     17.93110(10)
_cell_length_c                     23.2675(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       5974.72(7)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      41826
_cell_measurement_temperature      150.00(10)
_cell_measurement_theta_max        73.1220
_cell_measurement_theta_min        4.3790
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.898
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.68302
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour              yellow
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.094
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2144
_exptl_crystal_size_max            0.17
_exptl_crystal_size_mid            0.128
_exptl_crystal_size_min            0.106
_exptl_special_details
;
 ?
;
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0348
_diffrn_reflns_av_unetI/netI       0.0197
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         17
_diffrn_reflns_limit_h_min         -17
_diffrn_reflns_limit_k_max         22
_diffrn_reflns_limit_k_min         -22
_diffrn_reflns_limit_l_max         28
_diffrn_reflns_limit_l_min         -25
_diffrn_reflns_number              81936
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.996
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           73.351
_diffrn_reflns_theta_min           3.624
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        150.00(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   8.1150
_diffrn_detector_type              EosS2
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.998
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.816
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       0.992
_reflns_number_gt                  11533
_reflns_number_total               11946
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.375
_refine_diff_density_min           -0.261
_refine_diff_density_rms           0.032
_refine_ls_abs_structure_details
;
 Flack x determined using 5066 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.037(6)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.035
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       717
_refine_ls_number_reflns           11946
_refine_ls_number_restraints       158
_refine_ls_R_factor_all            0.0300
_refine_ls_R_factor_gt             0.0287
_refine_ls_restrained_S_all        1.049
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0508P)²+0.6745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0785
_refine_ls_wR_factor_ref           0.0798
_refine_special_details
;
In addition to one molecule of the complex, the asymmetric unit 
plays host to a molecule of pentane. C3 in the main feature 
was modelled to take account of 80:20 disorder while the methyl 
groups in the isopropyl moiety based on C55 were subject to 
65:35 disorder. Bridging hydride ligands were located and 
refined without restraints.
The solvent also fell prey to disorder  which was readily 
modelled as a 50:50 split. Distance and ADP restraints 
were included in disordered regions to assist convergence. 
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C62-C61 = C61-C60 = C60-C59 = C59-C58
 1.54 with sigma of 0.005
 C62A-C61A = C61A-C60A = C60A-C59A = C59A-C58A
 1.54 with sigma of 0.005
 C3A-C2 \\sim C3B-C2 \\sim C4-C3A \\sim C4-C3B
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C3A \\sim C3B: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.01 within 2A
C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C58A \\sim C59A \\sim C60A
\\sim C61A \\sim C62A: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.01 within 2A
C56 \\sim C57 \\sim C56A \\sim C57A: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.01 within 2A
4. Others
 Fixed Sof: H2AA(0.8) H2AB(0.8) H2BC(0.2) H2BD(0.2) H4AA(0.8) H4AB(0.8)
 H4BC(0.2) H4BD(0.2) H55(0.65) H55A(0.35) C3A(0.8) H3AA(0.8) H3AB(0.8)
 C56(0.65) H56A(0.65) H56B(0.65) H56C(0.65) C57(0.65) H57A(0.65) H57B(0.65)
 H57C(0.65) C3B(0.2) H3BA(0.2) H3BB(0.2) C56A(0.35) H56D(0.35) H56E(0.35)
 H56F(0.35) C57A(0.35) H57D(0.35) H57E(0.35) H57F(0.35) C58(0.5) H58A(0.5)
 H58B(0.5) H58C(0.5) C59(0.5) H59A(0.5) H59B(0.5) C60(0.5) H60A(0.5) H60B(0.5)
 C61(0.5) H61A(0.5) H61B(0.5) C62(0.5) H62A(0.5) H62B(0.5) H62C(0.5) C58A(0.5)
 H58D(0.5) H58E(0.5) H58F(0.5) C59A(0.5) H59C(0.5) H59D(0.5) C60A(0.5)
 H60C(0.5) H60D(0.5) C61A(0.5) H61C(0.5) H61D(0.5) C62A(0.5) H62D(0.5)
 H62E(0.5) H62F(0.5)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26), C40(H40), C43(H43), C52(H52),
 C55(H55), C55(H55A)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2AA,H2AB), C2(H2BC,H2BD), C4(H4AA,H4AB), C4(H4BC,H4BD), C3A(H3AA,H3AB),
 C3B(H3BA,H3BB), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C59A(H59C,
 H59D), C60A(H60C,H60D), C61A(H61C,H61D)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C30(H30), C36(H36),
 C37(H37), C38(H38), C48(H48), C49(H49), C50(H50)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C),
 C56A(H56D,H56E,H56F), C57A(H57D,H57E,H57F), C58(H58A,H58B,H58C), C62(H62A,H62B,
 H62C), C58A(H58D,H58E,H58F), C62A(H62D,H62E,H62F)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Cu1 Cu 0.25165(2) 0.46099(2) 0.60535(2) 0.02811(8) Uani 1 1 d . . . . .
 H1 H 0.2618(19) 0.4862(13) 0.6748(11) 0.035(6) Uiso 1 1 d . . . . .
 H2 H 0.3017(19) 0.3734(14) 0.6123(11) 0.037(6) Uiso 1 1 d . . . . .
 Mg1 Mg 0.31267(4) 0.39023(4) 0.69097(3) 0.02829(13) Uani 1 1 d . . . . .
 N1 N 0.26581(11) 0.53945(10) 0.49790(7) 0.0294(3) Uani 1 1 d . . . . .
 N2 N 0.11805(11) 0.54085(10) 0.53460(7) 0.0285(3) Uani 1 1 d . . . . .
 N3 N 0.25206(13) 0.31411(8) 0.74536(7) 0.0308(3) Uani 1 1 d . . . . .
 N4 N 0.43601(11) 0.38778(10) 0.73660(7) 0.0299(3) Uani 1 1 d . . . . .
 C1 C 0.20750(13) 0.51855(10) 0.54027(8) 0.0263(4) Uani 1 1 d . . . . .
 C2 C 0.23910(16) 0.58418(13) 0.44723(9) 0.0382(4) Uani 1 1 d D . . . .
 H2AA H 0.2212 0.5506 0.4153 0.046 Uiso 0.8 1 calc R U P A 1
 H2AB H 0.2930 0.6146 0.4345 0.046 Uiso 0.8 1 calc R U P A 1
 H2BC H 0.2798 0.5718 0.4142 0.046 Uiso 0.2 1 calc R U P B 2
 H2BD H 0.2458 0.6380 0.4557 0.046 Uiso 0.2 1 calc R U P B 2
 C4 C 0.08023(15) 0.58565(14) 0.48688(10) 0.0405(5) Uani 1 1 d D . . . .
 H4AA H 0.0283 0.6172 0.5009 0.049 Uiso 0.8 1 calc R U P C 1
 H4AB H 0.0556 0.5523 0.4566 0.049 Uiso 0.8 1 calc R U P C 1
 H4BC H 0.0860 0.6395 0.4955 0.049 Uiso 0.2 1 calc R U P D 2
 H4BD H 0.0134 0.5739 0.4807 0.049 Uiso 0.2 1 calc R U P D 2
 C5 C 0.36115(13) 0.51276(11) 0.49758(8) 0.0290(4) Uani 1 1 d . . . . .
 C6 C 0.38012(15) 0.44274(12) 0.47394(9) 0.0343(4) Uani 1 1 d . . . . .
 C7 C 0.47343(16) 0.42133(14) 0.46965(11) 0.0442(5) Uani 1 1 d . . . . .
 H7 H 0.4884 0.3741 0.4536 0.053 Uiso 1 1 calc R U . . .
 C8 C 0.54426(16) 0.46734(16) 0.48822(12) 0.0493(6) Uani 1 1 d . . . . .
 H8 H 0.6074 0.4519 0.4848 0.059 Uiso 1 1 calc R U . . .
 C9 C 0.52344(15) 0.53599(15) 0.51186(11) 0.0440(5) Uani 1 1 d . . . . .
 H9 H 0.5727 0.5671 0.5250 0.053 Uiso 1 1 calc R U . . .
 C10 C 0.43175(15) 0.56028(12) 0.51678(9) 0.0340(4) Uani 1 1 d . . . . .
 C11 C 0.30414(17) 0.39121(13) 0.45200(10) 0.0407(5) Uani 1 1 d . . . . .
 H11 H 0.2429 0.4108 0.4660 0.049 Uiso 1 1 calc R U . . .
 C12 C 0.3150(2) 0.31152(14) 0.47442(13) 0.0534(6) Uani 1 1 d . . . . .
 H12A H 0.3707 0.2888 0.4573 0.080 Uiso 1 1 calc R U . . .
 H12B H 0.2598 0.2823 0.4639 0.080 Uiso 1 1 calc R U . . .
 H12C H 0.3215 0.3124 0.5163 0.080 Uiso 1 1 calc R U . . .
 C13 C 0.3021(3) 0.39214(17) 0.38598(13) 0.0621(7) Uani 1 1 d . . . . .
 H13A H 0.2953 0.4436 0.3725 0.093 Uiso 1 1 calc R U . . .
 H13B H 0.2491 0.3624 0.3723 0.093 Uiso 1 1 calc R U . . .
 H13C H 0.3603 0.3711 0.3711 0.093 Uiso 1 1 calc R U . . .
 C14 C 0.41012(17) 0.63642(13) 0.54294(11) 0.0408(5) Uani 1 1 d . . . . .
 H14 H 0.3492 0.6538 0.5267 0.049 Uiso 1 1 calc R U . . .
 C15 C 0.3995(3) 0.63135(17) 0.60721(14) 0.0685(9) Uani 1 1 d . . . . .
 H15A H 0.3505 0.5952 0.6166 0.103 Uiso 1 1 calc R U . . .
 H15B H 0.3824 0.6804 0.6226 0.103 Uiso 1 1 calc R U . . .
 H15C H 0.4587 0.6152 0.6243 0.103 Uiso 1 1 calc R U . . .
 C16 C 0.4841(3) 0.69546(17) 0.52863(16) 0.0702(9) Uani 1 1 d . . . . .
 H16A H 0.5414 0.6848 0.5501 0.105 Uiso 1 1 calc R U . . .
 H16B H 0.4607 0.7449 0.5393 0.105 Uiso 1 1 calc R U . . .
 H16C H 0.4974 0.6943 0.4873 0.105 Uiso 1 1 calc R U . . .
 C17 C 0.04990(13) 0.52299(11) 0.57806(9) 0.0300(4) Uani 1 1 d . . . . .
 C18 C 0.03350(15) 0.57515(12) 0.62167(9) 0.0353(4) Uani 1 1 d . . . . .
 C19 C -0.03922(17) 0.56062(14) 0.66008(10) 0.0427(5) Uani 1 1 d . . . . .
 H19 H -0.0524 0.5953 0.6898 0.051 Uiso 1 1 calc R U . . .
 C20 C -0.09238(17) 0.49631(17) 0.65545(11) 0.0477(6) Uani 1 1 d . . . . .
 H20 H -0.1416 0.4872 0.6819 0.057 Uiso 1 1 calc R U . . .
 C21 C -0.07387(16) 0.44552(15) 0.61243(11) 0.0451(5) Uani 1 1 d . . . . .
 H21 H -0.1099 0.4012 0.6101 0.054 Uiso 1 1 calc R U . . .
 C22 C -0.00307(14) 0.45798(14) 0.57212(9) 0.0365(4) Uani 1 1 d . . . . .
 C23 C 0.09009(19) 0.64634(13) 0.62730(11) 0.0428(5) Uani 1 1 d . . . . .
 H23 H 0.1351 0.6483 0.5945 0.051 Uiso 1 1 calc R U . . .
 C24 C 0.14656(19) 0.64806(14) 0.68338(13) 0.0508(6) Uani 1 1 d . . . . .
 H24A H 0.1040 0.6442 0.7162 0.076 Uiso 1 1 calc R U . . .
 H24B H 0.1814 0.6950 0.6858 0.076 Uiso 1 1 calc R U . . .
 H24C H 0.1904 0.6061 0.6840 0.076 Uiso 1 1 calc R U . . .
 C25 C 0.0272(3) 0.71517(16) 0.62366(15) 0.0651(8) Uani 1 1 d . . . . .
 H25A H -0.0120 0.7119 0.5892 0.098 Uiso 1 1 calc R U . . .
 H25B H 0.0659 0.7601 0.6216 0.098 Uiso 1 1 calc R U . . .
 H25C H -0.0126 0.7176 0.6579 0.098 Uiso 1 1 calc R U . . .
 C26 C 0.01441(17) 0.40183(14) 0.52469(11) 0.0432(5) Uani 1 1 d . . . . .
 H26 H 0.0621 0.4236 0.4982 0.052 Uiso 1 1 calc R U . . .
 C27 C 0.0548(2) 0.32946(17) 0.54932(14) 0.0586(7) Uani 1 1 d . . . . .
 H27A H 0.1126 0.3405 0.5702 0.088 Uiso 1 1 calc R U . . .
 H27B H 0.0681 0.2947 0.5179 0.088 Uiso 1 1 calc R U . . .
 H27C H 0.0095 0.3069 0.5757 0.088 Uiso 1 1 calc R U . . .
 C28 C -0.0737(2) 0.38647(18) 0.48947(13) 0.0573(7) Uani 1 1 d . . . . .
 H28A H -0.0596 0.3500 0.4593 0.086 Uiso 1 1 calc R U . . .
 H28B H -0.0955 0.4330 0.4718 0.086 Uiso 1 1 calc R U . . .
 H28C H -0.1226 0.3666 0.5147 0.086 Uiso 1 1 calc R U . . .
 C29 C 0.29383(15) 0.28228(11) 0.78990(9) 0.0334(4) Uani 1 1 d . . . . .
 C30 C 0.38667(15) 0.29479(12) 0.80536(9) 0.0358(4) Uani 1 1 d . . . . .
 H30 H 0.4087 0.2659 0.8368 0.043 Uiso 1 1 calc R U . . .
 C31 C 0.45249(15) 0.34397(12) 0.78117(9) 0.0340(4) Uani 1 1 d . . . . .
 C32 C 0.24002(18) 0.22944(14) 0.82826(11) 0.0465(5) Uani 1 1 d . . . . .
 H32A H 0.1886 0.2564 0.8467 0.070 Uiso 1 1 calc R U . . .
 H32B H 0.2818 0.2093 0.8578 0.070 Uiso 1 1 calc R U . . .
 H32C H 0.2148 0.1885 0.8051 0.070 Uiso 1 1 calc R U . . .
 C33 C 0.54721(17) 0.34444(16) 0.80995(12) 0.0502(6) Uani 1 1 d . . . . .
 H33A H 0.5927 0.3192 0.7852 0.075 Uiso 1 1 calc R U . . .
 H33B H 0.5432 0.3184 0.8469 0.075 Uiso 1 1 calc R U . . .
 H33C H 0.5671 0.3961 0.8164 0.075 Uiso 1 1 calc R U . . .
 C34 C 0.15609(14) 0.29566(12) 0.73370(9) 0.0318(4) Uani 1 1 d . . . . .
 C35 C 0.08508(15) 0.34196(12) 0.75520(9) 0.0339(4) Uani 1 1 d . . . . .
 C36 C -0.00707(15) 0.32679(13) 0.73945(10) 0.0383(5) Uani 1 1 d . . . . .
 H36 H -0.0558 0.3584 0.7527 0.046 Uiso 1 1 calc R U . . .
 C37 C -0.02849(16) 0.26636(14) 0.70483(10) 0.0412(5) Uani 1 1 d . . . . .
 H37 H -0.0916 0.2566 0.6946 0.049 Uiso 1 1 calc R U . . .
 C38 C 0.04163(17) 0.22035(14) 0.68516(10) 0.0426(5) Uani 1 1 d . . . . .
 H38 H 0.0261 0.1786 0.6619 0.051 Uiso 1 1 calc R U . . .
 C39 C 0.13475(16) 0.23382(13) 0.69873(10) 0.0384(5) Uani 1 1 d . . . . .
 C40 C 0.10615(16) 0.40764(13) 0.79481(10) 0.0379(5) Uani 1 1 d . . . . .
 H40 H 0.1750 0.4088 0.8019 0.045 Uiso 1 1 calc R U . . .
 C41 C 0.05723(19) 0.40072(16) 0.85252(11) 0.0479(6) Uani 1 1 d . . . . .
 H41A H -0.0105 0.4003 0.8466 0.072 Uiso 1 1 calc R U . . .
 H41B H 0.0743 0.4432 0.8769 0.072 Uiso 1 1 calc R U . . .
 H41C H 0.0764 0.3542 0.8713 0.072 Uiso 1 1 calc R U . . .
 C42 C 0.0783(3) 0.48105(15) 0.76675(13) 0.0607(7) Uani 1 1 d . . . . .
 H42A H 0.1081 0.4850 0.7289 0.091 Uiso 1 1 calc R U . . .
 H42B H 0.0986 0.5227 0.7910 0.091 Uiso 1 1 calc R U . . .
 H42C H 0.0103 0.4827 0.7622 0.091 Uiso 1 1 calc R U . . .
 C43 C 0.21027(18) 0.18196(14) 0.67572(12) 0.0475(6) Uani 1 1 d . . . . .
 H43 H 0.2712 0.1980 0.6927 0.057 Uiso 1 1 calc R U . . .
 C44 C 0.1935(3) 0.10016(17) 0.69340(18) 0.0713(9) Uani 1 1 d . . . . .
 H44A H 0.1351 0.0824 0.6762 0.107 Uiso 1 1 calc R U . . .
 H44B H 0.1893 0.0968 0.7354 0.107 Uiso 1 1 calc R U . . .
 H44C H 0.2455 0.0693 0.6799 0.107 Uiso 1 1 calc R U . . .
 C45 C 0.2187(2) 0.18789(18) 0.61063(14) 0.0638(8) Uani 1 1 d . . . . .
 H45A H 0.2685 0.1548 0.5972 0.096 Uiso 1 1 calc R U . . .
 H45B H 0.2335 0.2394 0.6000 0.096 Uiso 1 1 calc R U . . .
 H45C H 0.1594 0.1733 0.5928 0.096 Uiso 1 1 calc R U . . .
 C46 C 0.50930(14) 0.43635(11) 0.71702(9) 0.0307(4) Uani 1 1 d . . . . .
 C47 C 0.57484(15) 0.41005(12) 0.67684(10) 0.0360(4) Uani 1 1 d . . . . .
 C48 C 0.64081(16) 0.45949(15) 0.65498(11) 0.0456(5) Uani 1 1 d . . . . .
 H48 H 0.6848 0.4424 0.6274 0.055 Uiso 1 1 calc R U . . .
 C49 C 0.64343(17) 0.53264(15) 0.67254(13) 0.0500(6) Uani 1 1 d . . . . .
 H49 H 0.6884 0.5658 0.6569 0.060 Uiso 1 1 calc R U . . .
 C50 C 0.58018(18) 0.55768(13) 0.71322(13) 0.0480(6) Uani 1 1 d . . . . .
 H50 H 0.5834 0.6080 0.7259 0.058 Uiso 1 1 calc R U . . .
 C51 C 0.51219(15) 0.51097(12) 0.73581(10) 0.0372(4) Uani 1 1 d . . . . .
 C52 C 0.5769(2) 0.32904(14) 0.65801(12) 0.0518(6) Uani 1 1 d . . . . .
 H52 H 0.5350 0.3004 0.6844 0.062 Uiso 1 1 calc R U . . .
 C53 C 0.6750(3) 0.2963(2) 0.6635(2) 0.0917(14) Uani 1 1 d . . . . .
 H53A H 0.6735 0.2432 0.6536 0.137 Uiso 1 1 calc R U . . .
 H53B H 0.6970 0.3021 0.7031 0.137 Uiso 1 1 calc R U . . .
 H53C H 0.7174 0.3225 0.6374 0.137 Uiso 1 1 calc R U . . .
 C54 C 0.5397(4) 0.3198(2) 0.59744(16) 0.0856(12) Uani 1 1 d . . . . .
 H54A H 0.5818 0.3444 0.5703 0.128 Uiso 1 1 calc R U . . .
 H54B H 0.4775 0.3423 0.5948 0.128 Uiso 1 1 calc R U . . .
 H54C H 0.5356 0.2666 0.5881 0.128 Uiso 1 1 calc R U . . .
 C55 C 0.44455(19) 0.54026(15) 0.78097(11) 0.0486(6) Uani 1 1 d . . . . .
 H55 H 0.4012 0.4990 0.7922 0.058 Uiso 0.65 1 calc R U P E 1
 H55A H 0.3901 0.5055 0.7785 0.058 Uiso 0.35 1 calc R U P F 2
 C3A C 0.15755(18) 0.63495(16) 0.46209(13) 0.0392(6) Uani 0.8 1 d D U P G 1
 H3AA H 0.1351 0.6610 0.4272 0.047 Uiso 0.8 1 calc R U P G 1
 H3AB H 0.1770 0.6728 0.4907 0.047 Uiso 0.8 1 calc R U P G 1
 C56 C 0.5012(6) 0.5661(5) 0.8366(4) 0.0706(19) Uani 0.65 1 d . U P H 1
 H56A H 0.5428 0.5258 0.8490 0.106 Uiso 0.65 1 calc R U P H 1
 H56B H 0.4573 0.5780 0.8676 0.106 Uiso 0.65 1 calc R U P H 1
 H56C H 0.5383 0.6105 0.8273 0.106 Uiso 0.65 1 calc R U P H 1
 C57 C 0.3865(11) 0.6055(11) 0.7579(8) 0.056(2) Uani 0.65 1 d . U P H 1
 H57A H 0.4281 0.6464 0.7467 0.083 Uiso 0.65 1 calc R U P H 1
 H57B H 0.3436 0.6229 0.7878 0.083 Uiso 0.65 1 calc R U P H 1
 H57C H 0.3506 0.5890 0.7243 0.083 Uiso 0.65 1 calc R U P H 1
 C3B C 0.1374(4) 0.5657(8) 0.4332(3) 0.053(3) Uani 0.2 1 d D U P G 2
 H3BA H 0.1307 0.5121 0.4240 0.063 Uiso 0.2 1 calc R U P G 2
 H3BB H 0.1159 0.5952 0.3997 0.063 Uiso 0.2 1 calc R U P G 2
 C56A C 0.4734(13) 0.5343(9) 0.8369(7) 0.082(4) Uani 0.35 1 d . U P H 2
 H56D H 0.4891 0.4822 0.8453 0.124 Uiso 0.35 1 calc R U P H 2
 H56E H 0.4231 0.5507 0.8626 0.124 Uiso 0.35 1 calc R U P H 2
 H56F H 0.5286 0.5656 0.8429 0.124 Uiso 0.35 1 calc R U P H 2
 C57A C 0.404(2) 0.614(2) 0.7669(14) 0.065(5) Uani 0.35 1 d . U P H 2
 H57D H 0.4541 0.6519 0.7660 0.097 Uiso 0.35 1 calc R U P H 2
 H57E H 0.3582 0.6282 0.7962 0.097 Uiso 0.35 1 calc R U P H 2
 H57F H 0.3738 0.6123 0.7292 0.097 Uiso 0.35 1 calc R U P H 2
 C58 C 0.2199(11) 0.9008(9) 0.6736(5) 0.091(3) Uani 0.5 1 d D U P I 1
 H58A H 0.2061 0.8474 0.6708 0.137 Uiso 0.5 1 calc R U P I 1
 H58B H 0.1631 0.9278 0.6845 0.137 Uiso 0.5 1 calc R U P I 1
 H58C H 0.2681 0.9089 0.7028 0.137 Uiso 0.5 1 calc R U P I 1
 C59 C 0.2547(6) 0.9293(5) 0.6156(3) 0.091(2) Uani 0.5 1 d D U P I 1
 H59A H 0.2180 0.9743 0.6055 0.110 Uiso 0.5 1 calc R U P I 1
 H59B H 0.3204 0.9452 0.6203 0.110 Uiso 0.5 1 calc R U P I 1
 C60 C 0.2501(6) 0.8761(6) 0.5655(3) 0.095(3) Uani 0.5 1 d D U P I 1
 H60A H 0.1839 0.8636 0.5576 0.114 Uiso 0.5 1 calc R U P I 1
 H60B H 0.2828 0.8293 0.5758 0.114 Uiso 0.5 1 calc R U P I 1
 C61 C 0.2941(5) 0.9086(4) 0.5115(3) 0.0768(18) Uani 0.5 1 d D U P I 1
 H61A H 0.2599 0.9545 0.5006 0.092 Uiso 0.5 1 calc R U P I 1
 H61B H 0.3595 0.9228 0.5200 0.092 Uiso 0.5 1 calc R U P I 1
 C62 C 0.2930(7) 0.8547(6) 0.4614(4) 0.090(2) Uani 0.5 1 d D U P I 1
 H62A H 0.3276 0.8096 0.4717 0.136 Uiso 0.5 1 calc R U P I 1
 H62B H 0.3223 0.8782 0.4279 0.136 Uiso 0.5 1 calc R U P I 1
 H62C H 0.2283 0.8416 0.4521 0.136 Uiso 0.5 1 calc R U P I 1
 C58A C 0.2195(12) 0.8849(10) 0.6557(5) 0.100(4) Uani 0.5 1 d D U P J 2
 H58D H 0.2516 0.8373 0.6617 0.150 Uiso 0.5 1 calc R U P J 2
 H58E H 0.1566 0.8823 0.6721 0.150 Uiso 0.5 1 calc R U P J 2
 H58F H 0.2547 0.9249 0.6745 0.150 Uiso 0.5 1 calc R U P J 2
 C59A C 0.2128(7) 0.9010(6) 0.5909(4) 0.100(3) Uani 0.5 1 d D U P J 2
 H59C H 0.1483 0.8929 0.5770 0.120 Uiso 0.5 1 calc R U P J 2
 H59D H 0.2312 0.9531 0.5826 0.120 Uiso 0.5 1 calc R U P J 2
 C60A C 0.2793(8) 0.8468(7) 0.5627(4) 0.112(3) Uani 0.5 1 d D U P J 2
 H60C H 0.2694 0.7971 0.5801 0.135 Uiso 0.5 1 calc R U P J 2
 H60D H 0.3438 0.8624 0.5722 0.135 Uiso 0.5 1 calc R U P J 2
 C61A C 0.2725(7) 0.8386(5) 0.4979(4) 0.099(2) Uani 0.5 1 d D U P J 2
 H61C H 0.3154 0.7984 0.4854 0.118 Uiso 0.5 1 calc R U P J 2
 H61D H 0.2082 0.8232 0.4878 0.118 Uiso 0.5 1 calc R U P J 2
 C62A C 0.2963(5) 0.9095(5) 0.4655(4) 0.0803(19) Uani 0.5 1 d D U P J 2
 H62D H 0.2466 0.9463 0.4713 0.120 Uiso 0.5 1 calc R U P J 2
 H62E H 0.3022 0.8984 0.4244 0.120 Uiso 0.5 1 calc R U P J 2
 H62F H 0.3555 0.9296 0.4799 0.120 Uiso 0.5 1 calc R U P J 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Cu1 H1 1.68(3) . ?
 Cu1 H2 1.73(3) . ?
 Cu1 Mg1 2.5183(7) . ?
 Cu1 C1 1.9385(19) . ?
 Mg1 H1 1.91(2) . ?
 Mg1 H2 1.86(3) . ?
 Mg1 N3 2.0539(17) . ?
 Mg1 N4 2.0613(17) . ?
 N1 C1 1.345(2) . ?
 N1 C2 1.476(2) . ?
 N1 C5 1.447(2) . ?
 N2 C1 1.348(2) . ?
 N2 C4 1.474(3) . ?
 N2 C17 1.441(2) . ?
 N3 C29 1.326(3) . ?
 N3 C34 1.439(3) . ?
 N4 C31 1.322(3) . ?
 N4 C46 1.438(3) . ?
 C2 H2AA 0.9900 . ?
 C2 H2AB 0.9900 . ?
 C2 H2BC 0.9900 . ?
 C2 H2BD 0.9900 . ?
 C2 C3A 1.521(3) . ?
 C2 C3B 1.529(6) . ?
 C4 H4AA 0.9900 . ?
 C4 H4AB 0.9900 . ?
 C4 H4BC 0.9900 . ?
 C4 H4BD 0.9900 . ?
 C4 C3A 1.530(3) . ?
 C4 C3B 1.536(6) . ?
 C5 C6 1.397(3) . ?
 C5 C10 1.396(3) . ?
 C6 C7 1.394(3) . ?
 C6 C11 1.516(3) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.377(4) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.381(4) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.388(3) . ?
 C10 C14 1.527(3) . ?
 C11 H11 1.0000 . ?
 C11 C12 1.529(3) . ?
 C11 C13 1.536(4) . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C14 H14 1.0000 . ?
 C14 C15 1.506(4) . ?
 C14 C16 1.534(4) . ?
 C15 H15A 0.9800 . ?
 C15 H15B 0.9800 . ?
 C15 H15C 0.9800 . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C17 C18 1.400(3) . ?
 C17 C22 1.398(3) . ?
 C18 C19 1.397(3) . ?
 C18 C23 1.518(3) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.386(4) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.379(4) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.399(3) . ?
 C22 C26 1.515(3) . ?
 C23 H23 1.0000 . ?
 C23 C24 1.536(4) . ?
 C23 C25 1.530(4) . ?
 C24 H24A 0.9800 . ?
 C24 H24B 0.9800 . ?
 C24 H24C 0.9800 . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C26 H26 1.0000 . ?
 C26 C27 1.532(4) . ?
 C26 C28 1.530(3) . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C28 H28A 0.9800 . ?
 C28 H28B 0.9800 . ?
 C28 H28C 0.9800 . ?
 C29 C30 1.396(3) . ?
 C29 C32 1.513(3) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.408(3) . ?
 C31 C33 1.513(3) . ?
 C32 H32A 0.9800 . ?
 C32 H32B 0.9800 . ?
 C32 H32C 0.9800 . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 C34 C35 1.405(3) . ?
 C34 C39 1.409(3) . ?
 C35 C36 1.396(3) . ?
 C35 C40 1.526(3) . ?
 C36 H36 0.9500 . ?
 C36 C37 1.385(3) . ?
 C37 H37 0.9500 . ?
 C37 C38 1.378(4) . ?
 C38 H38 0.9500 . ?
 C38 C39 1.391(3) . ?
 C39 C43 1.523(3) . ?
 C40 H40 1.0000 . ?
 C40 C41 1.520(3) . ?
 C40 C42 1.522(3) . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 H41C 0.9800 . ?
 C42 H42A 0.9800 . ?
 C42 H42B 0.9800 . ?
 C42 H42C 0.9800 . ?
 C43 H43 1.0000 . ?
 C43 C44 1.542(4) . ?
 C43 C45 1.523(4) . ?
 C44 H44A 0.9800 . ?
 C44 H44B 0.9800 . ?
 C44 H44C 0.9800 . ?
 C45 H45A 0.9800 . ?
 C45 H45B 0.9800 . ?
 C45 H45C 0.9800 . ?
 C46 C47 1.406(3) . ?
 C46 C51 1.408(3) . ?
 C47 C48 1.392(3) . ?
 C47 C52 1.517(3) . ?
 C48 H48 0.9500 . ?
 C48 C49 1.374(4) . ?
 C49 H49 0.9500 . ?
 C49 C50 1.385(4) . ?
 C50 H50 0.9500 . ?
 C50 C51 1.388(3) . ?
 C51 C55 1.522(3) . ?
 C52 H52 1.0000 . ?
 C52 C53 1.528(5) . ?
 C52 C54 1.516(5) . ?
 C53 H53A 0.9800 . ?
 C53 H53B 0.9800 . ?
 C53 H53C 0.9800 . ?
 C54 H54A 0.9800 . ?
 C54 H54B 0.9800 . ?
 C54 H54C 0.9800 . ?
 C55 H55 1.0000 . ?
 C55 H55A 1.0000 . ?
 C55 C56 1.596(8) . ?
 C55 C57 1.53(2) . ?
 C55 C56A 1.370(17) . ?
 C55 C57A 1.49(4) . ?
 C3A H3AA 0.9900 . ?
 C3A H3AB 0.9900 . ?
 C56 H56A 0.9800 . ?
 C56 H56B 0.9800 . ?
 C56 H56C 0.9800 . ?
 C57 H57A 0.9800 . ?
 C57 H57B 0.9800 . ?
 C57 H57C 0.9800 . ?
 C3B H3BA 0.9900 . ?
 C3B H3BB 0.9900 . ?
 C56A H56D 0.9800 . ?
 C56A H56E 0.9800 . ?
 C56A H56F 0.9800 . ?
 C57A H57D 0.9800 . ?
 C57A H57E 0.9800 . ?
 C57A H57F 0.9800 . ?
 C58 H58A 0.9800 . ?
 C58 H58B 0.9800 . ?
 C58 H58C 0.9800 . ?
 C58 C59 1.527(7) . ?
 C59 H59A 0.9900 . ?
 C59 H59B 0.9900 . ?
 C59 C60 1.509(6) . ?
 C60 H60A 0.9900 . ?
 C60 H60B 0.9900 . ?
 C60 C61 1.521(6) . ?
 C61 H61A 0.9900 . ?
 C61 H61B 0.9900 . ?
 C61 C62 1.515(6) . ?
 C62 H62A 0.9800 . ?
 C62 H62B 0.9800 . ?
 C62 H62C 0.9800 . ?
 C58A H58D 0.9800 . ?
 C58A H58E 0.9800 . ?
 C58A H58F 0.9800 . ?
 C58A C59A 1.536(7) . ?
 C59A H59C 0.9900 . ?
 C59A H59D 0.9900 . ?
 C59A C60A 1.511(6) . ?
 C60A H60C 0.9900 . ?
 C60A H60D 0.9900 . ?
 C60A C61A 1.518(7) . ?
 C61A H61C 0.9900 . ?
 C61A H61D 0.9900 . ?
 C61A C62A 1.517(6) . ?
 C62A H62D 0.9800 . ?
 C62A H62E 0.9800 . ?
 C62A H62F 0.9800 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 H1 Cu1 H2 96.7(12) . . ?
 Mg1 Cu1 H1 49.2(8) . . ?
 Mg1 Cu1 H2 47.6(9) . . ?
 C1 Cu1 H1 129.4(8) . . ?
 C1 Cu1 H2 133.7(9) . . ?
 C1 Cu1 Mg1 177.89(6) . . ?
 Cu1 Mg1 H1 42.0(8) . . ?
 Cu1 Mg1 H2 43.5(8) . . ?
 H1 Mg1 H2 85.4(11) . . ?
 N3 Mg1 Cu1 132.50(6) . . ?
 N3 Mg1 H1 124.1(8) . . ?
 N3 Mg1 H2 117.6(8) . . ?
 N3 Mg1 N4 91.75(7) . . ?
 N4 Mg1 Cu1 135.69(6) . . ?
 N4 Mg1 H1 116.7(8) . . ?
 N4 Mg1 H2 125.1(9) . . ?
 C1 N1 C2 125.15(16) . . ?
 C1 N1 C5 119.83(16) . . ?
 C5 N1 C2 114.85(15) . . ?
 C1 N2 C4 125.77(16) . . ?
 C1 N2 C17 120.58(16) . . ?
 C17 N2 C4 113.63(15) . . ?
 C29 N3 Mg1 125.25(15) . . ?
 C29 N3 C34 118.64(17) . . ?
 C34 N3 Mg1 116.11(13) . . ?
 C31 N4 Mg1 124.73(14) . . ?
 C31 N4 C46 118.56(17) . . ?
 C46 N4 Mg1 116.70(13) . . ?
 N1 C1 Cu1 121.21(14) . . ?
 N1 C1 N2 115.81(17) . . ?
 N2 C1 Cu1 122.97(14) . . ?
 N1 C2 H2AA 109.7 . . ?
 N1 C2 H2AB 109.7 . . ?
 N1 C2 H2BC 110.2 . . ?
 N1 C2 H2BD 110.2 . . ?
 N1 C2 C3A 110.04(17) . . ?
 N1 C2 C3B 107.4(5) . . ?
 H2AA C2 H2AB 108.2 . . ?
 H2BC C2 H2BD 108.5 . . ?
 C3A C2 H2AA 109.7 . . ?
 C3A C2 H2AB 109.7 . . ?
 C3B C2 H2BC 110.2 . . ?
 C3B C2 H2BD 110.2 . . ?
 N2 C4 H4AA 109.8 . . ?
 N2 C4 H4AB 109.8 . . ?
 N2 C4 H4BC 110.3 . . ?
 N2 C4 H4BD 110.3 . . ?
 N2 C4 C3A 109.45(18) . . ?
 N2 C4 C3B 106.9(5) . . ?
 H4AA C4 H4AB 108.2 . . ?
 H4BC C4 H4BD 108.6 . . ?
 C3A C4 H4AA 109.8 . . ?
 C3A C4 H4AB 109.8 . . ?
 C3B C4 H4BC 110.3 . . ?
 C3B C4 H4BD 110.3 . . ?
 C6 C5 N1 118.86(18) . . ?
 C10 C5 N1 118.69(18) . . ?
 C10 C5 C6 122.25(19) . . ?
 C5 C6 C11 122.73(19) . . ?
 C7 C6 C5 117.5(2) . . ?
 C7 C6 C11 119.7(2) . . ?
 C6 C7 H7 119.4 . . ?
 C8 C7 C6 121.2(2) . . ?
 C8 C7 H7 119.4 . . ?
 C7 C8 H8 120.0 . . ?
 C7 C8 C9 120.0(2) . . ?
 C9 C8 H8 120.0 . . ?
 C8 C9 H9 119.4 . . ?
 C8 C9 C10 121.1(2) . . ?
 C10 C9 H9 119.4 . . ?
 C5 C10 C14 121.77(19) . . ?
 C9 C10 C5 117.9(2) . . ?
 C9 C10 C14 120.4(2) . . ?
 C6 C11 H11 107.8 . . ?
 C6 C11 C12 112.4(2) . . ?
 C6 C11 C13 110.1(2) . . ?
 C12 C11 H11 107.8 . . ?
 C12 C11 C13 110.7(2) . . ?
 C13 C11 H11 107.8 . . ?
 C11 C12 H12A 109.5 . . ?
 C11 C12 H12B 109.5 . . ?
 C11 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C11 C13 H13A 109.5 . . ?
 C11 C13 H13B 109.5 . . ?
 C11 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C10 C14 H14 107.8 . . ?
 C10 C14 C16 113.0(2) . . ?
 C15 C14 C10 111.2(2) . . ?
 C15 C14 H14 107.8 . . ?
 C15 C14 C16 109.1(2) . . ?
 C16 C14 H14 107.8 . . ?
 C14 C15 H15A 109.5 . . ?
 C14 C15 H15B 109.5 . . ?
 C14 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 C14 C16 H16A 109.5 . . ?
 C14 C16 H16B 109.5 . . ?
 C14 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C18 C17 N2 118.28(18) . . ?
 C22 C17 N2 118.91(19) . . ?
 C22 C17 C18 122.54(19) . . ?
 C17 C18 C23 122.34(19) . . ?
 C19 C18 C17 117.7(2) . . ?
 C19 C18 C23 120.0(2) . . ?
 C18 C19 H19 119.5 . . ?
 C20 C19 C18 121.0(2) . . ?
 C20 C19 H19 119.5 . . ?
 C19 C20 H20 120.0 . . ?
 C21 C20 C19 120.0(2) . . ?
 C21 C20 H20 120.0 . . ?
 C20 C21 H21 119.3 . . ?
 C20 C21 C22 121.4(2) . . ?
 C22 C21 H21 119.3 . . ?
 C17 C22 C21 117.4(2) . . ?
 C17 C22 C26 122.47(19) . . ?
 C21 C22 C26 120.1(2) . . ?
 C18 C23 H23 108.0 . . ?
 C18 C23 C24 111.8(2) . . ?
 C18 C23 C25 111.1(2) . . ?
 C24 C23 H23 108.0 . . ?
 C25 C23 H23 108.0 . . ?
 C25 C23 C24 109.9(2) . . ?
 C23 C24 H24A 109.5 . . ?
 C23 C24 H24B 109.5 . . ?
 C23 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 C23 C25 H25A 109.5 . . ?
 C23 C25 H25B 109.5 . . ?
 C23 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C22 C26 H26 107.7 . . ?
 C22 C26 C27 110.7(2) . . ?
 C22 C26 C28 111.9(2) . . ?
 C27 C26 H26 107.7 . . ?
 C28 C26 H26 107.7 . . ?
 C28 C26 C27 111.1(2) . . ?
 C26 C27 H27A 109.5 . . ?
 C26 C27 H27B 109.5 . . ?
 C26 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 C26 C28 H28A 109.5 . . ?
 C26 C28 H28B 109.5 . . ?
 C26 C28 H28C 109.5 . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?
 N3 C29 C30 124.21(19) . . ?
 N3 C29 C32 120.1(2) . . ?
 C30 C29 C32 115.72(19) . . ?
 C29 C30 H30 115.3 . . ?
 C29 C30 C31 129.4(2) . . ?
 C31 C30 H30 115.3 . . ?
 N4 C31 C30 124.48(19) . . ?
 N4 C31 C33 120.3(2) . . ?
 C30 C31 C33 115.3(2) . . ?
 C29 C32 H32A 109.5 . . ?
 C29 C32 H32B 109.5 . . ?
 C29 C32 H32C 109.5 . . ?
 H32A C32 H32B 109.5 . . ?
 H32A C32 H32C 109.5 . . ?
 H32B C32 H32C 109.5 . . ?
 C31 C33 H33A 109.5 . . ?
 C31 C33 H33B 109.5 . . ?
 C31 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 C35 C34 N3 119.22(19) . . ?
 C35 C34 C39 120.92(19) . . ?
 C39 C34 N3 119.79(19) . . ?
 C34 C35 C40 121.88(19) . . ?
 C36 C35 C34 118.4(2) . . ?
 C36 C35 C40 119.7(2) . . ?
 C35 C36 H36 119.5 . . ?
 C37 C36 C35 121.0(2) . . ?
 C37 C36 H36 119.5 . . ?
 C36 C37 H37 120.0 . . ?
 C38 C37 C36 120.0(2) . . ?
 C38 C37 H37 120.0 . . ?
 C37 C38 H38 119.4 . . ?
 C37 C38 C39 121.3(2) . . ?
 C39 C38 H38 119.4 . . ?
 C34 C39 C43 122.0(2) . . ?
 C38 C39 C34 118.4(2) . . ?
 C38 C39 C43 119.6(2) . . ?
 C35 C40 H40 108.1 . . ?
 C41 C40 C35 112.30(19) . . ?
 C41 C40 H40 108.1 . . ?
 C41 C40 C42 109.2(2) . . ?
 C42 C40 C35 110.9(2) . . ?
 C42 C40 H40 108.1 . . ?
 C40 C41 H41A 109.5 . . ?
 C40 C41 H41B 109.5 . . ?
 C40 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 C40 C42 H42A 109.5 . . ?
 C40 C42 H42B 109.5 . . ?
 C40 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 C39 C43 H43 107.7 . . ?
 C39 C43 C44 112.1(2) . . ?
 C44 C43 H43 107.7 . . ?
 C45 C43 C39 111.3(2) . . ?
 C45 C43 H43 107.7 . . ?
 C45 C43 C44 110.1(3) . . ?
 C43 C44 H44A 109.5 . . ?
 C43 C44 H44B 109.5 . . ?
 C43 C44 H44C 109.5 . . ?
 H44A C44 H44B 109.5 . . ?
 H44A C44 H44C 109.5 . . ?
 H44B C44 H44C 109.5 . . ?
 C43 C45 H45A 109.5 . . ?
 C43 C45 H45B 109.5 . . ?
 C43 C45 H45C 109.5 . . ?
 H45A C45 H45B 109.5 . . ?
 H45A C45 H45C 109.5 . . ?
 H45B C45 H45C 109.5 . . ?
 C47 C46 N4 119.65(18) . . ?
 C47 C46 C51 120.4(2) . . ?
 C51 C46 N4 119.90(19) . . ?
 C46 C47 C52 121.8(2) . . ?
 C48 C47 C46 118.8(2) . . ?
 C48 C47 C52 119.4(2) . . ?
 C47 C48 H48 119.4 . . ?
 C49 C48 C47 121.2(2) . . ?
 C49 C48 H48 119.4 . . ?
 C48 C49 H49 120.2 . . ?
 C48 C49 C50 119.7(2) . . ?
 C50 C49 H49 120.2 . . ?
 C49 C50 H50 119.3 . . ?
 C49 C50 C51 121.5(2) . . ?
 C51 C50 H50 119.3 . . ?
 C46 C51 C55 121.6(2) . . ?
 C50 C51 C46 118.5(2) . . ?
 C50 C51 C55 120.0(2) . . ?
 C47 C52 H52 107.6 . . ?
 C47 C52 C53 111.2(3) . . ?
 C53 C52 H52 107.6 . . ?
 C54 C52 C47 111.5(2) . . ?
 C54 C52 H52 107.6 . . ?
 C54 C52 C53 111.1(3) . . ?
 C52 C53 H53A 109.5 . . ?
 C52 C53 H53B 109.5 . . ?
 C52 C53 H53C 109.5 . . ?
 H53A C53 H53B 109.5 . . ?
 H53A C53 H53C 109.5 . . ?
 H53B C53 H53C 109.5 . . ?
 C52 C54 H54A 109.5 . . ?
 C52 C54 H54B 109.5 . . ?
 C52 C54 H54C 109.5 . . ?
 H54A C54 H54B 109.5 . . ?
 H54A C54 H54C 109.5 . . ?
 H54B C54 H54C 109.5 . . ?
 C51 C55 H55 108.6 . . ?
 C51 C55 H55A 104.0 . . ?
 C51 C55 C56 109.7(4) . . ?
 C51 C55 C57 111.5(8) . . ?
 C56 C55 H55 108.6 . . ?
 C57 C55 H55 108.6 . . ?
 C57 C55 C56 109.8(6) . . ?
 C56A C55 C51 115.9(8) . . ?
 C56A C55 H55A 104.0 . . ?
 C56A C55 C57A 113.3(13) . . ?
 C57A C55 C51 113.8(14) . . ?
 C57A C55 H55A 104.0 . . ?
 C2 C3A C4 107.2(2) . . ?
 C2 C3A H3AA 110.3 . . ?
 C2 C3A H3AB 110.3 . . ?
 C4 C3A H3AA 110.3 . . ?
 C4 C3A H3AB 110.3 . . ?
 H3AA C3A H3AB 108.5 . . ?
 C55 C56 H56A 109.5 . . ?
 C55 C56 H56B 109.5 . . ?
 C55 C56 H56C 109.5 . . ?
 H56A C56 H56B 109.5 . . ?
 H56A C56 H56C 109.5 . . ?
 H56B C56 H56C 109.5 . . ?
 C55 C57 H57A 109.5 . . ?
 C55 C57 H57B 109.5 . . ?
 C55 C57 H57C 109.5 . . ?
 H57A C57 H57B 109.5 . . ?
 H57A C57 H57C 109.5 . . ?
 H57B C57 H57C 109.5 . . ?
 C2 C3B C4 106.5(5) . . ?
 C2 C3B H3BA 110.4 . . ?
 C2 C3B H3BB 110.4 . . ?
 C4 C3B H3BA 110.4 . . ?
 C4 C3B H3BB 110.4 . . ?
 H3BA C3B H3BB 108.6 . . ?
 C55 C56A H56D 109.5 . . ?
 C55 C56A H56E 109.5 . . ?
 C55 C56A H56F 109.5 . . ?
 H56D C56A H56E 109.5 . . ?
 H56D C56A H56F 109.5 . . ?
 H56E C56A H56F 109.5 . . ?
 C55 C57A H57D 109.5 . . ?
 C55 C57A H57E 109.5 . . ?
 C55 C57A H57F 109.5 . . ?
 H57D C57A H57E 109.5 . . ?
 H57D C57A H57F 109.5 . . ?
 H57E C57A H57F 109.5 . . ?
 H58A C58 H58B 109.5 . . ?
 H58A C58 H58C 109.5 . . ?
 H58B C58 H58C 109.5 . . ?
 C59 C58 H58A 109.5 . . ?
 C59 C58 H58B 109.5 . . ?
 C59 C58 H58C 109.5 . . ?
 C58 C59 H59A 108.0 . . ?
 C58 C59 H59B 108.0 . . ?
 H59A C59 H59B 107.2 . . ?
 C60 C59 C58 117.2(9) . . ?
 C60 C59 H59A 108.0 . . ?
 C60 C59 H59B 108.0 . . ?
 C59 C60 H60A 109.2 . . ?
 C59 C60 H60B 109.2 . . ?
 C59 C60 C61 112.1(7) . . ?
 H60A C60 H60B 107.9 . . ?
 C61 C60 H60A 109.2 . . ?
 C61 C60 H60B 109.2 . . ?
 C60 C61 H61A 109.0 . . ?
 C60 C61 H61B 109.0 . . ?
 H61A C61 H61B 107.8 . . ?
 C62 C61 C60 112.7(7) . . ?
 C62 C61 H61A 109.0 . . ?
 C62 C61 H61B 109.0 . . ?
 C61 C62 H62A 109.5 . . ?
 C61 C62 H62B 109.5 . . ?
 C61 C62 H62C 109.5 . . ?
 H62A C62 H62B 109.5 . . ?
 H62A C62 H62C 109.5 . . ?
 H62B C62 H62C 109.5 . . ?
 H58D C58A H58E 109.5 . . ?
 H58D C58A H58F 109.5 . . ?
 H58E C58A H58F 109.5 . . ?
 C59A C58A H58D 109.5 . . ?
 C59A C58A H58E 109.5 . . ?
 C59A C58A H58F 109.5 . . ?
 C58A C59A H59C 110.7 . . ?
 C58A C59A H59D 110.7 . . ?
 H59C C59A H59D 108.8 . . ?
 C60A C59A C58A 105.4(10) . . ?
 C60A C59A H59C 110.7 . . ?
 C60A C59A H59D 110.7 . . ?
 C59A C60A H60C 108.0 . . ?
 C59A C60A H60D 108.0 . . ?
 C59A C60A C61A 117.0(9) . . ?
 H60C C60A H60D 107.3 . . ?
 C61A C60A H60C 108.0 . . ?
 C61A C60A H60D 108.0 . . ?
 C60A C61A H61C 108.9 . . ?
 C60A C61A H61D 108.9 . . ?
 H61C C61A H61D 107.7 . . ?
 C62A C61A C60A 113.4(9) . . ?
 C62A C61A H61C 108.9 . . ?
 C62A C61A H61D 108.9 . . ?
 C61A C62A H62D 109.5 . . ?
 C61A C62A H62E 109.5 . . ?
 C61A C62A H62F 109.5 . . ?
 H62D C62A H62E 109.5 . . ?
 H62D C62A H62F 109.5 . . ?
 H62E C62A H62F 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Mg1 N3 C29 C30 -1.7(3) . . . . ?
 Mg1 N3 C29 C32 177.34(16) . . . . ?
 Mg1 N3 C34 C35 -84.0(2) . . . . ?
 Mg1 N3 C34 C39 93.0(2) . . . . ?
 Mg1 N4 C31 C30 -2.7(3) . . . . ?
 Mg1 N4 C31 C33 177.37(18) . . . . ?
 Mg1 N4 C46 C47 -91.1(2) . . . . ?
 Mg1 N4 C46 C51 85.6(2) . . . . ?
 N1 C2 C3A C4 -53.9(3) . . . . ?
 N1 C2 C3B C4 59.1(8) . . . . ?
 N1 C5 C6 C7 174.5(2) . . . . ?
 N1 C5 C6 C11 -4.1(3) . . . . ?
 N1 C5 C10 C9 -174.93(19) . . . . ?
 N1 C5 C10 C14 5.6(3) . . . . ?
 N2 C4 C3A C2 53.5(3) . . . . ?
 N2 C4 C3B C2 -58.8(8) . . . . ?
 N2 C17 C18 C19 173.62(18) . . . . ?
 N2 C17 C18 C23 -5.0(3) . . . . ?
 N2 C17 C22 C21 -174.79(19) . . . . ?
 N2 C17 C22 C26 5.8(3) . . . . ?
 N3 C29 C30 C31 3.8(4) . . . . ?
 N3 C34 C35 C36 174.70(19) . . . . ?
 N3 C34 C35 C40 -5.2(3) . . . . ?
 N3 C34 C39 C38 -175.8(2) . . . . ?
 N3 C34 C39 C43 4.2(3) . . . . ?
 N4 C46 C47 C48 175.0(2) . . . . ?
 N4 C46 C47 C52 -6.6(3) . . . . ?
 N4 C46 C51 C50 -175.9(2) . . . . ?
 N4 C46 C51 C55 5.7(3) . . . . ?
 C1 N1 C2 C3A 28.7(3) . . . . ?
 C1 N1 C2 C3B -31.2(5) . . . . ?
 C1 N1 C5 C6 83.9(2) . . . . ?
 C1 N1 C5 C10 -101.1(2) . . . . ?
 C1 N2 C4 C3A -28.2(3) . . . . ?
 C1 N2 C4 C3B 31.0(5) . . . . ?
 C1 N2 C17 C18 93.4(2) . . . . ?
 C1 N2 C17 C22 -92.4(2) . . . . ?
 C2 N1 C1 Cu1 -179.01(15) . . . . ?
 C2 N1 C1 N2 0.3(3) . . . . ?
 C2 N1 C5 C6 -91.5(2) . . . . ?
 C2 N1 C5 C10 83.5(2) . . . . ?
 C4 N2 C1 Cu1 178.91(17) . . . . ?
 C4 N2 C1 N1 -0.4(3) . . . . ?
 C4 N2 C17 C18 -85.1(2) . . . . ?
 C4 N2 C17 C22 89.1(2) . . . . ?
 C5 N1 C1 Cu1 6.1(2) . . . . ?
 C5 N1 C1 N2 -174.62(17) . . . . ?
 C5 N1 C2 C3A -156.2(2) . . . . ?
 C5 N1 C2 C3B 144.0(4) . . . . ?
 C5 C6 C7 C8 0.2(4) . . . . ?
 C5 C6 C11 C12 -131.8(2) . . . . ?
 C5 C6 C11 C13 104.2(3) . . . . ?
 C5 C10 C14 C15 91.2(3) . . . . ?
 C5 C10 C14 C16 -145.7(3) . . . . ?
 C6 C5 C10 C9 -0.1(3) . . . . ?
 C6 C5 C10 C14 -179.5(2) . . . . ?
 C6 C7 C8 C9 0.3(4) . . . . ?
 C7 C6 C11 C12 49.6(3) . . . . ?
 C7 C6 C11 C13 -74.3(3) . . . . ?
 C7 C8 C9 C10 -0.8(4) . . . . ?
 C8 C9 C10 C5 0.6(4) . . . . ?
 C8 C9 C10 C14 -179.9(2) . . . . ?
 C9 C10 C14 C15 -88.2(3) . . . . ?
 C9 C10 C14 C16 34.8(3) . . . . ?
 C10 C5 C6 C7 -0.4(3) . . . . ?
 C10 C5 C6 C11 -178.9(2) . . . . ?
 C11 C6 C7 C8 178.8(2) . . . . ?
 C17 N2 C1 Cu1 0.6(3) . . . . ?
 C17 N2 C1 N1 -178.68(17) . . . . ?
 C17 N2 C4 C3A 150.2(2) . . . . ?
 C17 N2 C4 C3B -150.6(4) . . . . ?
 C17 C18 C19 C20 0.8(3) . . . . ?
 C17 C18 C23 C24 -115.9(2) . . . . ?
 C17 C18 C23 C25 120.9(2) . . . . ?
 C17 C22 C26 C27 110.4(3) . . . . ?
 C17 C22 C26 C28 -125.1(2) . . . . ?
 C18 C17 C22 C21 -0.9(3) . . . . ?
 C18 C17 C22 C26 179.6(2) . . . . ?
 C18 C19 C20 C21 0.0(4) . . . . ?
 C19 C18 C23 C24 65.5(3) . . . . ?
 C19 C18 C23 C25 -57.6(3) . . . . ?
 C19 C20 C21 C22 -1.2(4) . . . . ?
 C20 C21 C22 C17 1.7(4) . . . . ?
 C20 C21 C22 C26 -178.9(2) . . . . ?
 C21 C22 C26 C27 -69.0(3) . . . . ?
 C21 C22 C26 C28 55.5(3) . . . . ?
 C22 C17 C18 C19 -0.3(3) . . . . ?
 C22 C17 C18 C23 -178.9(2) . . . . ?
 C23 C18 C19 C20 179.4(2) . . . . ?
 C29 N3 C34 C35 95.1(2) . . . . ?
 C29 N3 C34 C39 -87.9(2) . . . . ?
 C29 C30 C31 N4 -1.3(4) . . . . ?
 C29 C30 C31 C33 178.6(2) . . . . ?
 C31 N4 C46 C47 87.5(3) . . . . ?
 C31 N4 C46 C51 -95.8(2) . . . . ?
 C32 C29 C30 C31 -175.3(2) . . . . ?
 C34 N3 C29 C30 179.3(2) . . . . ?
 C34 N3 C29 C32 -1.7(3) . . . . ?
 C34 C35 C36 C37 1.8(3) . . . . ?
 C34 C35 C40 C41 -120.6(2) . . . . ?
 C34 C35 C40 C42 116.9(3) . . . . ?
 C34 C39 C43 C44 123.1(3) . . . . ?
 C34 C39 C43 C45 -113.1(3) . . . . ?
 C35 C34 C39 C38 1.1(3) . . . . ?
 C35 C34 C39 C43 -178.9(2) . . . . ?
 C35 C36 C37 C38 -0.3(4) . . . . ?
 C36 C35 C40 C41 59.5(3) . . . . ?
 C36 C35 C40 C42 -63.0(3) . . . . ?
 C36 C37 C38 C39 -0.9(4) . . . . ?
 C37 C38 C39 C34 0.5(4) . . . . ?
 C37 C38 C39 C43 -179.5(2) . . . . ?
 C38 C39 C43 C44 -56.9(3) . . . . ?
 C38 C39 C43 C45 66.9(3) . . . . ?
 C39 C34 C35 C36 -2.2(3) . . . . ?
 C39 C34 C35 C40 177.9(2) . . . . ?
 C40 C35 C36 C37 -178.2(2) . . . . ?
 C46 N4 C31 C30 178.9(2) . . . . ?
 C46 N4 C31 C33 -1.0(3) . . . . ?
 C46 C47 C48 C49 0.9(4) . . . . ?
 C46 C47 C52 C53 -128.8(3) . . . . ?
 C46 C47 C52 C54 106.7(3) . . . . ?
 C46 C51 C55 C56 117.2(4) . . . . ?
 C46 C51 C55 C57 -121.0(6) . . . . ?
 C46 C51 C55 C56A 90.1(8) . . . . ?
 C46 C51 C55 C57A -135.8(11) . . . . ?
 C47 C46 C51 C50 0.8(3) . . . . ?
 C47 C46 C51 C55 -177.6(2) . . . . ?
 C47 C48 C49 C50 0.8(4) . . . . ?
 C48 C47 C52 C53 49.6(4) . . . . ?
 C48 C47 C52 C54 -74.9(4) . . . . ?
 C48 C49 C50 C51 -1.7(4) . . . . ?
 C49 C50 C51 C46 0.9(4) . . . . ?
 C49 C50 C51 C55 179.3(3) . . . . ?
 C50 C51 C55 C56 -61.2(5) . . . . ?
 C50 C51 C55 C57 60.6(6) . . . . ?
 C50 C51 C55 C56A -88.3(9) . . . . ?
 C50 C51 C55 C57A 45.8(12) . . . . ?
 C51 C46 C47 C48 -1.7(3) . . . . ?
 C51 C46 C47 C52 176.8(2) . . . . ?
 C52 C47 C48 C49 -177.6(3) . . . . ?
 C3A C2 C3B C4 -43.8(5) . . . . ?
 C3A C4 C3B C2 43.6(5) . . . . ?
 C3B C2 C3A C4 44.2(5) . . . . ?
 C3B C4 C3A C2 -44.2(5) . . . . ?
 C58 C59 C60 C61 -175.2(9) . . . . ?
 C59 C60 C61 C62 178.0(8) . . . . ?
 C58A C59A C60A C61A 167.5(11) . . . . ?
 C59A C60A C61A C62A 63.8(14) . . . . ?

#===end
data_s24djl07
_audit_creation_date               2024-06-15
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number             2014-3
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety           '2(C70 H103 Cu Mg N6), 1[C6H14], 1[C6H14]'
_chemical_formula_sum              'C152 H234 Cu2 Mg2 N12'
_chemical_formula_weight           2405.20
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cu' 'Cu' -1.9646 0.5888
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mg' 'Mg' 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     12.2682(2)
_cell_length_b                     22.7870(3)
_cell_length_c                     26.1108(2)
_cell_angle_alpha                  91.2680(10)
_cell_angle_beta                   96.6610(10)
_cell_angle_gamma                  91.7850(10)
_cell_volume                       7244.19(16)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      44351
_cell_measurement_temperature      150.00(10)
_cell_measurement_theta_max        73.2680
_cell_measurement_theta_min        4.0560
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.830
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.82639
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.103
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2624
_exptl_crystal_size_max            0.232
_exptl_crystal_size_mid            0.207
_exptl_crystal_size_min            0.123
_exptl_special_details
;
 ?
;
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0262
_diffrn_reflns_av_unetI/netI       0.0230
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.991
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -15
_diffrn_reflns_limit_k_max         26
_diffrn_reflns_limit_k_min         -28
_diffrn_reflns_limit_l_max         32
_diffrn_reflns_limit_l_min         -31
_diffrn_reflns_number              99870
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.991
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           73.195
_diffrn_reflns_theta_min           3.629
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        150.00(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   8.1150
_diffrn_detector_type              EosS2
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.991
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  25097
_reflns_number_total               28786
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.487
_refine_diff_density_min           -0.517
_refine_diff_density_rms           0.038
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.036
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1702
_refine_ls_number_reflns           28786
_refine_ls_number_restraints       839
_refine_ls_R_factor_all            0.0438
_refine_ls_R_factor_gt             0.0382
_refine_ls_restrained_S_all        1.055
_refine_ls_shift/su_max            0.003
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0559P)²+2.0410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1041
_refine_ls_wR_factor_ref           0.1085
_refine_special_details
;
The asymmetric unit contains two molecules of the bimetallic complex and 
two molecules of hexane. Disorder (60:40) was modelled in the molecule 
based on Cu1, for C2, C3 and C4 as well as the methyl groups attached to 
C11 and C23 and the entire isopropyl functionalities containing on C26 
and C65. In addition, 50:50 disorder was accommodated for the cyclohexyl 
ligand bound to N10 and the dipp group bonded to N11, in the complex 
based on Cu2.
While the solvent was broadly identifiable, smearing of the 
electron-density for one of these moieties was present to an 
extent that a disorder model would have been over-parameterized. 
As such, the solvent was ultimately addressed via the solvent-mask 
algorithm available in Olex-2.
Appropriate distance and ADP restraints were included in 
disordered refgions, to assist convergence.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N11-C1C \\sim N11-C117
 with sigma of 0.003
 C1I-C1D \\sim C123-C118 \\sim C1H-C1A \\sim C126-C122
 with sigma of 0.005
 C124-C123 \\sim C1J-C1I \\sim C125-C123 \\sim C1K-C1I \\sim C1B-C1A \\sim
C128-C126 \\sim C1A-C141 
 C127-C126
 with sigma of 0.005
 N10-C100 \\sim N10-C1N
 with sigma of 0.005
 C1N-C1M \\sim C101-C100 \\sim C1M-C1L \\sim C102-C101 \\sim C1L-C142 \\sim
C103-C102 \\sim C104-C103
 \\sim C1O-C142 \\sim C105-C104 \\sim C1P-C1O \\sim C105-C100 \\sim C1P-C1N
 with sigma of 0.005
 C24A-C23 \\sim C24-C23 \\sim C25A-C23 \\sim C25-C23
 with sigma of 0.005
 C27A-C26A \\sim C28A-C26A
 with sigma of 0.005
 C65A-C60 \\sim C65-C60
 with sigma of 0.005
 C22-C26A \\sim C22-C26
 with sigma of 0.005
 C26A-C27A \\sim C26-C27 \\sim C26A-C28A \\sim C26-C28
 with sigma of 0.005
 C22-C27A \\sim C22-C27
 with sigma of 0.04
 C22-C28A \\sim C22-C28
 with sigma of 0.04
 C27A-C28A \\sim C27-C28
 with sigma of 0.04
 C26-C22 \\sim C26A-C22
 with sigma of 0.005
 C27A-C26A \\sim C27-C26 \\sim C28-C26 \\sim C28A-C26A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim C4A \\sim C2A \\sim C3A: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.01 within 2A
C24A \\sim C24 \\sim C25 \\sim C25A: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.01 within 2A
C12 \\sim C12A \\sim C13 \\sim C13A: within 2A with sigma of 0.025 and sigma
for terminal atoms of 0.01 within 2A
C66A \\sim C66 \\sim C65A \\sim C65 \\sim C67A \\sim C67: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.01 within 2A
C100 \\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C142 \\sim
C1L \\sim C1M \\sim C1N \\sim C1O \\sim C1P: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.01 within 2A
C26 \\sim C26A \\sim C28 \\sim C28A \\sim C27A \\sim C27: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.01 within 2A
C123 \\sim C124 \\sim C125 \\sim C1I \\sim C1J \\sim C1K \\sim C126 \\sim C127
\\sim C128 \\sim C141 \\sim C1A \\sim C1B: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.01 within 2A
C117 \\sim C122 \\sim C121 \\sim C120 \\sim C118 \\sim C1C \\sim C1H \\sim C1G
\\sim C1F \\sim C1E \\sim C1D \\sim C119: within 2A with sigma of 0.015 and
sigma for terminal atoms of 0.01 within 2A
C27A \\sim C27 \\sim C26A \\sim C26 \\sim C28 \\sim C28A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.01 within 2A
Uanis(C1C) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C24A) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C1C) = Uanis(C117)
4. Others
 Fixed Sof: H11(0.6) H11A(0.4) H23A(0.4) H23(0.6) C2(0.6) H2A(0.6) H2B(0.6)
 C3(0.6) H3A(0.6) H3B(0.6) C4(0.6) H4A(0.6) H4B(0.6) C12(0.6) H12A(0.6)
 H12B(0.6) H12C(0.6) C13(0.6) H13A(0.6) H13B(0.6) H13C(0.6) C24(0.6) H24A(0.6)
 H24B(0.6) H24C(0.6) C25(0.6) H25A(0.6) H25B(0.6) H25C(0.6) C26(0.6) H26(0.6)
 C27(0.6) H27A(0.6) H27B(0.6) H27C(0.6) C28(0.6) H28A(0.6) H28B(0.6) H28C(0.6)
 C65(0.6) H65(0.6) C66(0.6) H66A(0.6) H66B(0.6) H66C(0.6) C67(0.6) H67A(0.6)
 H67B(0.6) H67C(0.6) C2A(0.4) H2AA(0.4) H2AB(0.4) C3A(0.4) H3AA(0.4) H3AB(0.4)
 C4A(0.4) H4AA(0.4) H4AB(0.4) C12A(0.4) H12D(0.4) H12E(0.4) H12F(0.4) C13A(0.4)
 H13D(0.4) H13E(0.4) H13F(0.4) C24A(0.4) H24D(0.4) H24E(0.4) H24F(0.4)
 C25A(0.4) H25D(0.4) H25E(0.4) H25F(0.4) C26A(0.4) H26A(0.4) C27A(0.4)
 H27D(0.4) H27E(0.4) H27F(0.4) C28A(0.4) H28D(0.4) H28E(0.4) H28F(0.4)
 C65A(0.4) H65A(0.4) C66A(0.4) H66D(0.4) H66E(0.4) H66F(0.4) C67A(0.4)
 H67D(0.4) H67E(0.4) H67F(0.4) C100(0.5) H100(0.5) C101(0.5) H10G(0.5)
 H10H(0.5) C102(0.5) H10I(0.5) H10J(0.5) C103(0.5) H10K(0.5) H10L(0.5)
 C104(0.5) H10M(0.5) H10N(0.5) C105(0.5) H10O(0.5) H10P(0.5) C117(0.5)
 C122(0.5) C121(0.5) H121(0.5) C120(0.5) H120(0.5) C119(0.5) H119(0.5)
 C118(0.5) C123(0.5) H123(0.5) C124(0.5) H12G(0.5) H12H(0.5) H12I(0.5)
 C125(0.5) H12J(0.5) H12K(0.5) H12L(0.5) C126(0.5) H126(0.5) C127(0.5)
 H12M(0.5) H12N(0.5) H12O(0.5) C128(0.5) H12P(0.5) H12Q(0.5) H12R(0.5) C1A(0.5)
 H1A(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5) C1C(0.5) C1H(0.5) C1G(0.5)
 H1G(0.5) C1F(0.5) H1F(0.5) C1E(0.5) H1E(0.5) C1D(0.5) C1I(0.5) H1I(0.5)
 C1J(0.5) H1JA(0.5) H1JB(0.5) H1JC(0.5) C1K(0.5) H1KA(0.5) H1KB(0.5) H1KC(0.5)
 C1L(0.5) H1LA(0.5) H1LB(0.5) C1M(0.5) H1MA(0.5) H1MB(0.5) C1N(0.5) H1N(0.5)
 C1O(0.5) H1OA(0.5) H1OB(0.5) C1P(0.5) H1PA(0.5) H1PB(0.5) C141(0.5) H14D(0.5)
 H14E(0.5) H14F(0.5) C142(0.5) H14G(0.5) H14H(0.5)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C11(H11A), C14(H14), C23(H23A), C23(H23), C30(H30), C36(H36),
 C53(H53), C56(H56), C68(H68), C26(H26), C65(H65), C26A(H26A), C65A(H65A),
 C81(H81), C84(H84), C93(H93), C96(H96), C106(H106), C135(H135), C138(H138),
 C100(H100), C123(H123), C126(H126), C1A(H1A), C1I(H1I), C1N(H1N)
5.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
 C41(H41A,H41B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C2A(H2AA,H2AB),
 C3A(H3AA,H3AB), C4A(H4AA,H4AB), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B),
  C107(H10A,H10B), C108(H10C,H10D), C109(H10E,H10F), C110(H11B,H11C), C111(H11D,
 H11E), C101(H10G,H10H), C102(H10I,H10J), C103(H10K,H10L), C104(H10M,H10N),
 C105(H10O,H10P), C1L(H1LA,H1LB), C1M(H1MA,H1MB), C1O(H1OA,H1OB), C1P(H1PA,
 H1PB), C142(H14G,H14H)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C43(H43), C49(H49),
 C50(H50), C51(H51), C61(H61), C62(H62), C63(H63), C77(H77), C78(H78), C79(H79),
  C89(H89), C90(H90), C91(H91), C113(H113), C131(H131), C132(H132), C133(H133),
 C121(H121), C120(H120), C119(H119), C1G(H1G), C1F(H1F), C1E(H1E)
5.d Fitted hexagon refined as free rotating group:
 C117(C122,C121,C120,C119,C118), C1C(C1H,C1G,C1F,C1E,C1D)
5.e Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C57(H57A,H57B,H57C), C58(H58A,
 H58B,H58C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C),
 C12A(H12D,H12E,H12F), C13A(H13D,H13E,H13F), C24A(H24D,H24E,H24F), C25A(H25D,
 H25E,H25F), C27A(H27D,H27E,H27F), C28A(H28D,H28E,H28F), C66A(H66D,H66E,H66F),
 C67A(H67D,H67E,H67F), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C85(H85A,H85B,
 H85C), C86(H86A,H86B,H86C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C97(H97A,
 H97B,H97C), C98(H98A,H98B,H98C), C115(H11F,H11G,H11H), C116(H11I,H11J,H11K),
 C136(H13G,H13H,H13I), C137(H13J,H13K,H13L), C139(H13M,H13N,H13O), C140(H14A,
 H14B,H14C), C124(H12G,H12H,H12I), C125(H12J,H12K,H12L), C127(H12M,H12N,H12O),
 C128(H12P,H12Q,H12R), C1B(H1BA,H1BB,H1BC), C1J(H1JA,H1JB,H1JC), C1K(H1KA,H1KB,
 H1KC), C141(H14D,H14E,H14F)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Cu1 Cu 0.68523(2) 0.38232(2) 0.82110(2) 0.02883(5) Uani 1 1 d . . . . .
 Mg1 Mg 0.81875(3) 0.26227(2) 0.94057(2) 0.02382(9) Uani 1 1 d . . . . .
 N1 N 0.61570(14) 0.49410(6) 0.77963(5) 0.0520(4) Uani 1 1 d . . . . .
 N2 N 0.58177(13) 0.41640(6) 0.72290(5) 0.0484(4) Uani 1 1 d . . . . .
 N3 N 0.78788(9) 0.34743(5) 0.92117(4) 0.0272(2) Uani 1 1 d . . . . .
 N4 N 0.75201(9) 0.26970(5) 0.86729(4) 0.0281(2) Uani 1 1 d . . . . .
 N5 N 0.97677(9) 0.23911(5) 0.96709(4) 0.0258(2) Uani 1 1 d . . . . .
 N6 N 0.75276(9) 0.22308(5) 1.00169(4) 0.0288(2) Uani 1 1 d . . . . .
 C1 C 0.62179(14) 0.43611(7) 0.77048(6) 0.0412(4) Uani 1 1 d . . . . .
 C5 C 0.59197(13) 0.35569(7) 0.70872(5) 0.0375(3) Uani 1 1 d . . . . .
 C6 C 0.50320(14) 0.31633(9) 0.71244(6) 0.0454(4) Uani 1 1 d . . . . .
 C7 C 0.51424(16) 0.25833(8) 0.69634(6) 0.0491(4) Uani 1 1 d . . . . .
 H7 H 0.4564 0.2304 0.6992 0.059 Uiso 1 1 calc R U . . .
 C8 C 0.60727(16) 0.24081(8) 0.67640(6) 0.0472(4) Uani 1 1 d . . . . .
 H8 H 0.6126 0.2011 0.6653 0.057 Uiso 1 1 calc R U . . .
 C9 C 0.69272(15) 0.28035(7) 0.67246(6) 0.0421(4) Uani 1 1 d . . . . .
 H9 H 0.7565 0.2676 0.6586 0.050 Uiso 1 1 calc R U . . .
 C10 C 0.68718(13) 0.33872(7) 0.68839(5) 0.0369(3) Uani 1 1 d . . . . .
 C11 C 0.39962(16) 0.33505(12) 0.73362(7) 0.0637(6) Uani 1 1 d . . . . .
 H11 H 0.3914 0.3781 0.7285 0.076 Uiso 0.6 1 calc R U P A 1
 H11A H 0.4161 0.3779 0.7410 0.076 Uiso 0.4 1 calc R U P B 2
 C14 C 0.78303(15) 0.38091(8) 0.68384(7) 0.0478(4) Uani 1 1 d . . . . .
 H14 H 0.7642 0.4201 0.6976 0.057 Uiso 1 1 calc R U . . .
 C15 C 0.88611(18) 0.36101(12) 0.71691(10) 0.0734(6) Uani 1 1 d . . . . .
 H15A H 0.8711 0.3580 0.7528 0.110 Uiso 1 1 calc R U . . .
 H15B H 0.9465 0.3897 0.7149 0.110 Uiso 1 1 calc R U . . .
 H15C H 0.9065 0.3226 0.7041 0.110 Uiso 1 1 calc R U . . .
 C16 C 0.80339(18) 0.38814(10) 0.62766(8) 0.0626(5) Uani 1 1 d . . . . .
 H16A H 0.8200 0.3500 0.6129 0.094 Uiso 1 1 calc R U . . .
 H16B H 0.8656 0.4158 0.6261 0.094 Uiso 1 1 calc R U . . .
 H16C H 0.7377 0.4032 0.6080 0.094 Uiso 1 1 calc R U . . .
 C17 C 0.65653(14) 0.52009(7) 0.82944(6) 0.0410(3) Uani 1 1 d . . . . .
 C18 C 0.76464(15) 0.54215(8) 0.83756(7) 0.0471(4) Uani 1 1 d . . . . .
 C19 C 0.79965(16) 0.57156(7) 0.88420(8) 0.0502(4) Uani 1 1 d . . . . .
 H19 H 0.8729 0.5870 0.8906 0.060 Uiso 1 1 calc R U . . .
 C20 C 0.72936(16) 0.57840(7) 0.92106(7) 0.0508(4) Uani 1 1 d . . . . .
 H20 H 0.7540 0.5988 0.9526 0.061 Uiso 1 1 calc R U . . .
 C21 C 0.62347(16) 0.55580(7) 0.91242(7) 0.0473(4) Uani 1 1 d . . . . .
 H21 H 0.5761 0.5603 0.9384 0.057 Uiso 1 1 calc R U . . .
 C22 C 0.58416(14) 0.52643(7) 0.86630(7) 0.0438(4) Uani 1 1 d D . . . .
 C23 C 0.84351(19) 0.53494(9) 0.79768(9) 0.0663(6) Uani 1 1 d D . . . .
 H23A H 0.7999 0.5082 0.7715 0.080 Uiso 0.4 1 calc R U P C 2
 H23 H 0.8041 0.5227 0.7632 0.080 Uiso 0.6 1 calc R U P D 1
 C29 C 0.74712(10) 0.32883(6) 0.87323(5) 0.0253(2) Uani 1 1 d . . . . .
 C30 C 0.71380(13) 0.24085(6) 0.81816(5) 0.0360(3) Uani 1 1 d . . . . .
 H30 H 0.6873 0.2715 0.7933 0.043 Uiso 1 1 calc R U . . .
 C31 C 0.61864(14) 0.19666(7) 0.82259(7) 0.0473(4) Uani 1 1 d . . . . .
 H31A H 0.5603 0.2166 0.8388 0.057 Uiso 1 1 calc R U . . .
 H31B H 0.5873 0.1830 0.7876 0.057 Uiso 1 1 calc R U . . .
 C32 C 0.65379(16) 0.14386(8) 0.85414(8) 0.0515(4) Uani 1 1 d . . . . .
 H32A H 0.6776 0.1569 0.8902 0.062 Uiso 1 1 calc R U . . .
 H32B H 0.5903 0.1160 0.8543 0.062 Uiso 1 1 calc R U . . .
 C33 C 0.74689(17) 0.11280(7) 0.83276(7) 0.0521(4) Uani 1 1 d . . . . .
 H33A H 0.7205 0.0952 0.7984 0.063 Uiso 1 1 calc R U . . .
 H33B H 0.7717 0.0807 0.8558 0.063 Uiso 1 1 calc R U . . .
 C34 C 0.84281(15) 0.15557(8) 0.82809(7) 0.0476(4) Uani 1 1 d . . . . .
 H34A H 0.9001 0.1352 0.8115 0.057 Uiso 1 1 calc R U . . .
 H34B H 0.8752 0.1693 0.8630 0.057 Uiso 1 1 calc R U . . .
 C35 C 0.80576(16) 0.20849(8) 0.79621(6) 0.0460(4) Uani 1 1 d . . . . .
 H35A H 0.8693 0.2361 0.7950 0.055 Uiso 1 1 calc R U . . .
 H35B H 0.7801 0.1949 0.7604 0.055 Uiso 1 1 calc R U . . .
 C36 C 0.79016(12) 0.40982(6) 0.93409(5) 0.0321(3) Uani 1 1 d . . . . .
 H36 H 0.7582 0.4307 0.9029 0.039 Uiso 1 1 calc R U . . .
 C37 C 0.90791(13) 0.43465(6) 0.94928(6) 0.0378(3) Uani 1 1 d . . . . .
 H37A H 0.9540 0.4236 0.9221 0.045 Uiso 1 1 calc R U . . .
 H37B H 0.9068 0.4781 0.9513 0.045 Uiso 1 1 calc R U . . .
 C38 C 0.95918(13) 0.41231(7) 1.00078(6) 0.0414(3) Uani 1 1 d . . . . .
 H38A H 0.9674 0.3693 0.9979 0.050 Uiso 1 1 calc R U . . .
 H38B H 1.0332 0.4309 1.0095 0.050 Uiso 1 1 calc R U . . .
 C39 C 0.88931(16) 0.42590(8) 1.04361(6) 0.0496(4) Uani 1 1 d . . . . .
 H39A H 0.8877 0.4690 1.0493 0.060 Uiso 1 1 calc R U . . .
 H39B H 0.9220 0.4086 1.0761 0.060 Uiso 1 1 calc R U . . .
 C40 C 0.77232(15) 0.40096(8) 1.02958(6) 0.0448(4) Uani 1 1 d . . . . .
 H40A H 0.7733 0.3575 1.0275 0.054 Uiso 1 1 calc R U . . .
 H40B H 0.7267 0.4122 1.0569 0.054 Uiso 1 1 calc R U . . .
 C41 C 0.72182(14) 0.42386(7) 0.97805(6) 0.0397(3) Uani 1 1 d . . . . .
 H41A H 0.7151 0.4669 0.9812 0.048 Uiso 1 1 calc R U . . .
 H41B H 0.6470 0.4061 0.9696 0.048 Uiso 1 1 calc R U . . .
 C42 C 1.00162(11) 0.25176(6) 1.01695(5) 0.0304(3) Uani 1 1 d . . . . .
 C43 C 0.92232(12) 0.25710(7) 1.05172(5) 0.0348(3) Uani 1 1 d . . . . .
 H43 H 0.9484 0.2759 1.0838 0.042 Uiso 1 1 calc R U . . .
 C44 C 0.81094(12) 0.23897(7) 1.04639(5) 0.0339(3) Uani 1 1 d . . . . .
 C45 C 1.12001(13) 0.26260(8) 1.04001(6) 0.0429(4) Uani 1 1 d . . . . .
 H45A H 1.1691 0.2512 1.0147 0.064 Uiso 1 1 calc R U . . .
 H45B H 1.1349 0.2392 1.0709 0.064 Uiso 1 1 calc R U . . .
 H45C H 1.1326 0.3044 1.0493 0.064 Uiso 1 1 calc R U . . .
 C46 C 0.75689(16) 0.23969(10) 1.09582(6) 0.0534(4) Uani 1 1 d . . . . .
 H46A H 0.7025 0.2704 1.0943 0.080 Uiso 1 1 calc R U . . .
 H46B H 0.8128 0.2477 1.1253 0.080 Uiso 1 1 calc R U . . .
 H46C H 0.7204 0.2014 1.0997 0.080 Uiso 1 1 calc R U . . .
 C47 C 1.06320(10) 0.22067(6) 0.93828(5) 0.0284(3) Uani 1 1 d . . . . .
 C48 C 1.11251(12) 0.25932(6) 0.90594(6) 0.0331(3) Uani 1 1 d . . . . .
 C49 C 1.19583(13) 0.23866(8) 0.87902(6) 0.0438(4) Uani 1 1 d . . . . .
 H49 H 1.2296 0.2645 0.8570 0.053 Uiso 1 1 calc R U . . .
 C50 C 1.23048(14) 0.18208(8) 0.88337(7) 0.0499(4) Uani 1 1 d . . . . .
 H50 H 1.2889 0.1694 0.8654 0.060 Uiso 1 1 calc R U . . .
 C51 C 1.17959(14) 0.14390(8) 0.91405(8) 0.0478(4) Uani 1 1 d . . . . .
 H51 H 1.2028 0.1046 0.9167 0.057 Uiso 1 1 calc R U . . .
 C52 C 1.09472(12) 0.16207(7) 0.94119(6) 0.0381(3) Uani 1 1 d . . . . .
 C53 C 1.08136(12) 0.32275(7) 0.90068(6) 0.0373(3) Uani 1 1 d . . . . .
 H53 H 1.0181 0.3291 0.9209 0.045 Uiso 1 1 calc R U . . .
 C54 C 1.04515(17) 0.33760(9) 0.84500(8) 0.0561(5) Uani 1 1 d . . . . .
 H54A H 1.1046 0.3299 0.8240 0.084 Uiso 1 1 calc R U . . .
 H54B H 1.0274 0.3792 0.8431 0.084 Uiso 1 1 calc R U . . .
 H54C H 0.9801 0.3133 0.8319 0.084 Uiso 1 1 calc R U . . .
 C55 C 1.17641(16) 0.36429(8) 0.92321(9) 0.0579(5) Uani 1 1 d . . . . .
 H55A H 1.1996 0.3541 0.9590 0.087 Uiso 1 1 calc R U . . .
 H55B H 1.1522 0.4049 0.9222 0.087 Uiso 1 1 calc R U . . .
 H55C H 1.2382 0.3604 0.9028 0.087 Uiso 1 1 calc R U . . .
 C56 C 1.03780(17) 0.11782(7) 0.97248(10) 0.0620(6) Uani 1 1 d . . . . .
 H56 H 0.9686 0.1355 0.9815 0.074 Uiso 1 1 calc R U . . .
 C57 C 1.00593(19) 0.06155(9) 0.94121(11) 0.0761(7) Uani 1 1 d . . . . .
 H57A H 0.9645 0.0711 0.9083 0.114 Uiso 1 1 calc R U . . .
 H57B H 0.9604 0.0361 0.9605 0.114 Uiso 1 1 calc R U . . .
 H57C H 1.0724 0.0412 0.9348 0.114 Uiso 1 1 calc R U . . .
 C58 C 1.1061(3) 0.10378(10) 1.02241(9) 0.0995(11) Uani 1 1 d . . . . .
 H58A H 1.1717 0.0834 1.0148 0.149 Uiso 1 1 calc R U . . .
 H58B H 1.0627 0.0785 1.0429 0.149 Uiso 1 1 calc R U . . .
 H58C H 1.1281 0.1403 1.0419 0.149 Uiso 1 1 calc R U . . .
 C59 C 0.64711(12) 0.19417(7) 1.00294(5) 0.0329(3) Uani 1 1 d . . . . .
 C60 C 0.64115(14) 0.13391(8) 1.01351(7) 0.0458(4) Uani 1 1 d D . . . .
 C61 C 0.53870(15) 0.10647(8) 1.01504(8) 0.0527(4) Uani 1 1 d . . . . .
 H61 H 0.5345 0.0660 1.0229 0.063 Uiso 1 1 calc R U . . .
 C62 C 0.44353(15) 0.13665(9) 1.00548(8) 0.0532(4) Uani 1 1 d . . . . .
 H62 H 0.3743 0.1174 1.0072 0.064 Uiso 1 1 calc R U . . .
 C63 C 0.44948(13) 0.19491(8) 0.99346(7) 0.0461(4) Uani 1 1 d . . . . .
 H63 H 0.3834 0.2154 0.9860 0.055 Uiso 1 1 calc R U . . .
 C64 C 0.55012(12) 0.22497(7) 0.99192(6) 0.0353(3) Uani 1 1 d . . . . .
 C68 C 0.55020(12) 0.28915(7) 0.97806(6) 0.0355(3) Uani 1 1 d . . . . .
 H68 H 0.6283 0.3029 0.9778 0.043 Uiso 1 1 calc R U . . .
 C69 C 0.49051(15) 0.29788(8) 0.92457(7) 0.0482(4) Uani 1 1 d . . . . .
 H69A H 0.5226 0.2732 0.8994 0.072 Uiso 1 1 calc R U . . .
 H69B H 0.4978 0.3392 0.9155 0.072 Uiso 1 1 calc R U . . .
 H69C H 0.4126 0.2868 0.9243 0.072 Uiso 1 1 calc R U . . .
 C70 C 0.50028(19) 0.32720(9) 1.01764(8) 0.0590(5) Uani 1 1 d . . . . .
 H70A H 0.4250 0.3130 1.0204 0.089 Uiso 1 1 calc R U . . .
 H70B H 0.4995 0.3680 1.0066 0.089 Uiso 1 1 calc R U . . .
 H70C H 0.5443 0.3249 1.0513 0.089 Uiso 1 1 calc R U . . .
 C2 C 0.5175(3) 0.44795(17) 0.68246(14) 0.0390(8) Uani 0.6 1 d . U P E 1
 H2A H 0.4568 0.4220 0.6658 0.047 Uiso 0.6 1 calc R U P E 1
 H2B H 0.5647 0.4595 0.6558 0.047 Uiso 0.6 1 calc R U P E 1
 C3 C 0.4716(2) 0.50158(12) 0.70478(10) 0.0414(6) Uani 0.6 1 d . U P E 1
 H3A H 0.4079 0.4904 0.7230 0.050 Uiso 0.6 1 calc R U P E 1
 H3B H 0.4464 0.5284 0.6769 0.050 Uiso 0.6 1 calc R U P E 1
 C4 C 0.5599(3) 0.53198(19) 0.74203(19) 0.0387(9) Uani 0.6 1 d . U P E 1
 H4A H 0.6151 0.5504 0.7221 0.046 Uiso 0.6 1 calc R U P E 1
 H4B H 0.5264 0.5638 0.7606 0.046 Uiso 0.6 1 calc R U P E 1
 C12 C 0.3978(19) 0.3223(9) 0.7920(6) 0.058(2) Uani 0.6 1 d . U P F 1
 H12A H 0.3947 0.2797 0.7967 0.087 Uiso 0.6 1 calc R U P F 1
 H12B H 0.3331 0.3397 0.8041 0.087 Uiso 0.6 1 calc R U P F 1
 H12C H 0.4644 0.3394 0.8117 0.087 Uiso 0.6 1 calc R U P F 1
 C13 C 0.2920(3) 0.29974(19) 0.70327(17) 0.0600(9) Uani 0.6 1 d . U P F 1
 H13A H 0.2898 0.3057 0.6661 0.090 Uiso 0.6 1 calc R U P F 1
 H13B H 0.2252 0.3147 0.7154 0.090 Uiso 0.6 1 calc R U P F 1
 H13C H 0.2965 0.2577 0.7101 0.090 Uiso 0.6 1 calc R U P F 1
 C24 C 0.9111(5) 0.59409(17) 0.7948(2) 0.1064(19) Uani 0.6 1 d D U P G 1
 H24A H 0.8606 0.6264 0.7886 0.160 Uiso 0.6 1 calc R U P G 1
 H24B H 0.9568 0.5913 0.7665 0.160 Uiso 0.6 1 calc R U P G 1
 H24C H 0.9581 0.6015 0.8274 0.160 Uiso 0.6 1 calc R U P G 1
 C25 C 0.9286(8) 0.4908(6) 0.8167(7) 0.050(2) Uani 0.6 1 d D U P G 1
 H25A H 0.9666 0.5044 0.8501 0.076 Uiso 0.6 1 calc R U P G 1
 H25B H 0.9819 0.4870 0.7917 0.076 Uiso 0.6 1 calc R U P G 1
 H25C H 0.8920 0.4525 0.8204 0.076 Uiso 0.6 1 calc R U P G 1
 C26 C 0.4655(3) 0.5022(3) 0.8618(2) 0.0572(14) Uani 0.6 1 d D U P H 1
 H26 H 0.4509 0.4740 0.8317 0.069 Uiso 0.6 1 calc R U P H 1
 C27 C 0.3961(6) 0.5562(3) 0.8527(3) 0.0806(18) Uani 0.6 1 d D U P H 1
 H27A H 0.4083 0.5826 0.8832 0.121 Uiso 0.6 1 calc R U P H 1
 H27B H 0.3183 0.5440 0.8466 0.121 Uiso 0.6 1 calc R U P H 1
 H27C H 0.4171 0.5768 0.8226 0.121 Uiso 0.6 1 calc R U P H 1
 C28 C 0.4295(3) 0.47471(17) 0.9101(2) 0.0692(11) Uani 0.6 1 d D U P H 1
 H28A H 0.4816 0.4450 0.9224 0.104 Uiso 0.6 1 calc R U P H 1
 H28B H 0.3561 0.4563 0.9019 0.104 Uiso 0.6 1 calc R U P H 1
 H28C H 0.4276 0.5052 0.9370 0.104 Uiso 0.6 1 calc R U P H 1
 C65 C 0.7452(5) 0.0992(3) 1.0285(2) 0.0515(13) Uani 0.6 1 d D U P I 1
 H65 H 0.8106 0.1262 1.0270 0.062 Uiso 0.6 1 calc R U P I 1
 C66 C 0.7489(5) 0.0505(3) 0.9891(3) 0.0678(13) Uani 0.6 1 d . U P I 1
 H66A H 0.8150 0.0281 0.9978 0.102 Uiso 0.6 1 calc R U P I 1
 H66B H 0.7503 0.0672 0.9549 0.102 Uiso 0.6 1 calc R U P I 1
 H66C H 0.6837 0.0245 0.9890 0.102 Uiso 0.6 1 calc R U P I 1
 C67 C 0.7537(4) 0.0724(2) 1.0823(2) 0.0695(12) Uani 0.6 1 d . U P I 1
 H67A H 0.6919 0.0445 1.0839 0.104 Uiso 0.6 1 calc R U P I 1
 H67B H 0.7517 0.1037 1.1084 0.104 Uiso 0.6 1 calc R U P I 1
 H67C H 0.8228 0.0520 1.0887 0.104 Uiso 0.6 1 calc R U P I 1
 C2A C 0.5628(5) 0.4614(2) 0.6776(2) 0.0374(11) Uani 0.4 1 d . U P E 2
 H2AA H 0.5893 0.4437 0.6465 0.045 Uiso 0.4 1 calc R U P E 2
 H2AB H 0.4828 0.4662 0.6696 0.045 Uiso 0.4 1 calc R U P E 2
 C3A C 0.6173(4) 0.52211(18) 0.68705(16) 0.0465(10) Uani 0.4 1 d . U P E 2
 H3AA H 0.6969 0.5200 0.6844 0.056 Uiso 0.4 1 calc R U P E 2
 H3AB H 0.5856 0.5492 0.6606 0.056 Uiso 0.4 1 calc R U P E 2
 C4A C 0.6002(6) 0.5446(3) 0.7390(3) 0.0430(14) Uani 0.4 1 d . U P E 2
 H4AA H 0.5252 0.5597 0.7382 0.052 Uiso 0.4 1 calc R U P E 2
 H4AB H 0.6534 0.5775 0.7495 0.052 Uiso 0.4 1 calc R U P E 2
 C12A C 0.402(3) 0.3125(15) 0.7854(11) 0.066(4) Uani 0.4 1 d . U P F 2
 H12D H 0.3964 0.2695 0.7835 0.100 Uiso 0.4 1 calc R U P F 2
 H12E H 0.3405 0.3277 0.8017 0.100 Uiso 0.4 1 calc R U P F 2
 H12F H 0.4714 0.3251 0.8058 0.100 Uiso 0.4 1 calc R U P F 2
 C13A C 0.3035(6) 0.3364(4) 0.6990(3) 0.088(2) Uani 0.4 1 d . U P F 2
 H13D H 0.3186 0.3581 0.6684 0.132 Uiso 0.4 1 calc R U P F 2
 H13E H 0.2463 0.3558 0.7156 0.132 Uiso 0.4 1 calc R U P F 2
 H13F H 0.2786 0.2962 0.6886 0.132 Uiso 0.4 1 calc R U P F 2
 C24A C 0.8594(5) 0.5888(2) 0.7667(2) 0.0581(14) Uani 0.4 1 d D U P G 2
 H24D H 0.7890 0.6078 0.7590 0.087 Uiso 0.4 1 calc R U P G 2
 H24E H 0.8874 0.5775 0.7344 0.087 Uiso 0.4 1 calc R U P G 2
 H24F H 0.9122 0.6162 0.7865 0.087 Uiso 0.4 1 calc R U P G 2
 C25A C 0.9442(12) 0.4989(9) 0.8129(11) 0.050(3) Uani 0.4 1 d D U P G 2
 H25D H 0.9956 0.5215 0.8380 0.075 Uiso 0.4 1 calc R U P G 2
 H25E H 0.9802 0.4898 0.7822 0.075 Uiso 0.4 1 calc R U P G 2
 H25F H 0.9217 0.4623 0.8283 0.075 Uiso 0.4 1 calc R U P G 2
 C26A C 0.4680(4) 0.5041(4) 0.8489(4) 0.0595(19) Uani 0.4 1 d D U P H 2
 H26A H 0.4716 0.4853 0.8141 0.071 Uiso 0.4 1 calc R U P H 2
 C27A C 0.3754(8) 0.5463(5) 0.8408(3) 0.0660(19) Uani 0.4 1 d D U P H 2
 H27D H 0.3838 0.5763 0.8685 0.099 Uiso 0.4 1 calc R U P H 2
 H27E H 0.3051 0.5247 0.8410 0.099 Uiso 0.4 1 calc R U P H 2
 H27F H 0.3771 0.5651 0.8075 0.099 Uiso 0.4 1 calc R U P H 2
 C28A C 0.4502(7) 0.4537(4) 0.8838(3) 0.093(2) Uani 0.4 1 d D U P H 2
 H28D H 0.4980 0.4217 0.8764 0.140 Uiso 0.4 1 calc R U P H 2
 H28E H 0.3733 0.4397 0.8778 0.140 Uiso 0.4 1 calc R U P H 2
 H28F H 0.4677 0.4669 0.9198 0.140 Uiso 0.4 1 calc R U P H 2
 C65A C 0.7396(7) 0.0945(5) 1.0107(4) 0.057(2) Uani 0.4 1 d D U P I 2
 H65A H 0.7959 0.1172 0.9937 0.068 Uiso 0.4 1 calc R U P I 2
 C66A C 0.7127(6) 0.0371(4) 0.9792(4) 0.0624(18) Uani 0.4 1 d . U P I 2
 H66D H 0.7804 0.0160 0.9768 0.094 Uiso 0.4 1 calc R U P I 2
 H66E H 0.6792 0.0462 0.9445 0.094 Uiso 0.4 1 calc R U P I 2
 H66F H 0.6614 0.0126 0.9962 0.094 Uiso 0.4 1 calc R U P I 2
 C67A C 0.7871(7) 0.0850(3) 1.0655(3) 0.0786(18) Uani 0.4 1 d . U P I 2
 H67D H 0.7338 0.0627 1.0832 0.118 Uiso 0.4 1 calc R U P I 2
 H67E H 0.8037 0.1231 1.0833 0.118 Uiso 0.4 1 calc R U P I 2
 H67F H 0.8546 0.0631 1.0658 0.118 Uiso 0.4 1 calc R U P I 2
 Cu2 Cu 0.60095(2) 0.85392(2) 0.69585(2) 0.02765(5) Uani 1 1 d . . . . .
 Mg2 Mg 0.68337(4) 0.76655(2) 0.55373(2) 0.02830(9) Uani 1 1 d . . . . .
 N7 N 0.48358(10) 0.92787(5) 0.76143(4) 0.0328(2) Uani 1 1 d . . . . .
 N8 N 0.62811(10) 0.88189(6) 0.80453(4) 0.0334(3) Uani 1 1 d . . . . .
 N9 N 0.57833(9) 0.82133(5) 0.58567(4) 0.0286(2) Uani 1 1 d . . . . .
 N10 N 0.72173(10) 0.77982(5) 0.62963(4) 0.0346(3) Uani 1 1 d D . . . .
 N11 N 0.63310(12) 0.68878(5) 0.51407(4) 0.0379(3) Uani 1 1 d D . . . .
 N12 N 0.77261(9) 0.79493(5) 0.49585(4) 0.0311(2) Uani 1 1 d . . . . .
 C71 C 0.56718(11) 0.89164(6) 0.75949(5) 0.0294(3) Uani 1 1 d . . . . .
 C72 C 0.60854(15) 0.90713(8) 0.85508(6) 0.0444(4) Uani 1 1 d . . . . .
 H72A H 0.6792 0.9128 0.8774 0.053 Uiso 1 1 calc R U . . .
 H72B H 0.5610 0.8797 0.8722 0.053 Uiso 1 1 calc R U . . .
 C73 C 0.55409(17) 0.96512(8) 0.84793(7) 0.0515(4) Uani 1 1 d . . . . .
 H73A H 0.6062 0.9945 0.8362 0.062 Uiso 1 1 calc R U . . .
 H73B H 0.5320 0.9794 0.8812 0.062 Uiso 1 1 calc R U . . .
 C74 C 0.45446(15) 0.95751(8) 0.80850(6) 0.0451(4) Uani 1 1 d . . . . .
 H74A H 0.3969 0.9339 0.8230 0.054 Uiso 1 1 calc R U . . .
 H74B H 0.4248 0.9964 0.7998 0.054 Uiso 1 1 calc R U . . .
 C75 C 0.71751(12) 0.84240(7) 0.80634(5) 0.0341(3) Uani 1 1 d . . . . .
 C76 C 0.82409(13) 0.86647(8) 0.80509(6) 0.0407(3) Uani 1 1 d . . . . .
 C77 C 0.91017(14) 0.82810(9) 0.81085(6) 0.0484(4) Uani 1 1 d . . . . .
 H77 H 0.9832 0.8429 0.8102 0.058 Uiso 1 1 calc R U . . .
 C78 C 0.89159(15) 0.76893(9) 0.81758(6) 0.0515(4) Uani 1 1 d . . . . .
 H78 H 0.9518 0.7436 0.8217 0.062 Uiso 1 1 calc R U . . .
 C79 C 0.78619(15) 0.74628(8) 0.81841(6) 0.0465(4) Uani 1 1 d . . . . .
 H79 H 0.7747 0.7054 0.8228 0.056 Uiso 1 1 calc R U . . .
 C80 C 0.69649(13) 0.78246(7) 0.81288(5) 0.0391(3) Uani 1 1 d . . . . .
 C81 C 0.84419(15) 0.93110(9) 0.79560(7) 0.0505(4) Uani 1 1 d . . . . .
 H81 H 0.7758 0.9521 0.8009 0.061 Uiso 1 1 calc R U . . .
 C82 C 0.8668(2) 0.93960(10) 0.74022(8) 0.0672(6) Uani 1 1 d . . . . .
 H82A H 0.9348 0.9203 0.7344 0.101 Uiso 1 1 calc R U . . .
 H82B H 0.8746 0.9817 0.7339 0.101 Uiso 1 1 calc R U . . .
 H82C H 0.8057 0.9223 0.7167 0.101 Uiso 1 1 calc R U . . .
 C83 C 0.9382(3) 0.95878(13) 0.83245(9) 0.0902(9) Uani 1 1 d . . . . .
 H83A H 0.9212 0.9553 0.8680 0.135 Uiso 1 1 calc R U . . .
 H83B H 0.9478 1.0004 0.8247 0.135 Uiso 1 1 calc R U . . .
 H83C H 1.0060 0.9385 0.8284 0.135 Uiso 1 1 calc R U . . .
 C84 C 0.58119(15) 0.75652(8) 0.81325(7) 0.0462(4) Uani 1 1 d . . . . .
 H84 H 0.5294 0.7895 0.8082 0.055 Uiso 1 1 calc R U . . .
 C85 C 0.55203(19) 0.71280(10) 0.76845(9) 0.0689(6) Uani 1 1 d . . . . .
 H85A H 0.5624 0.7318 0.7360 0.103 Uiso 1 1 calc R U . . .
 H85B H 0.4752 0.6993 0.7677 0.103 Uiso 1 1 calc R U . . .
 H85C H 0.5997 0.6791 0.7729 0.103 Uiso 1 1 calc R U . . .
 C86 C 0.5654(2) 0.72928(12) 0.86476(9) 0.0765(7) Uani 1 1 d . . . . .
 H86A H 0.6136 0.6959 0.8704 0.115 Uiso 1 1 calc R U . . .
 H86B H 0.4888 0.7156 0.8644 0.115 Uiso 1 1 calc R U . . .
 H86C H 0.5838 0.7587 0.8926 0.115 Uiso 1 1 calc R U . . .
 C87 C 0.40955(12) 0.93829(6) 0.71536(5) 0.0326(3) Uani 1 1 d . . . . .
 C88 C 0.31722(12) 0.90102(7) 0.70345(6) 0.0384(3) Uani 1 1 d . . . . .
 C89 C 0.24367(14) 0.91408(8) 0.66072(7) 0.0467(4) Uani 1 1 d . . . . .
 H89 H 0.1803 0.8894 0.6516 0.056 Uiso 1 1 calc R U . . .
 C90 C 0.26177(15) 0.96238(8) 0.63160(7) 0.0489(4) Uani 1 1 d . . . . .
 H90 H 0.2108 0.9707 0.6026 0.059 Uiso 1 1 calc R U . . .
 C91 C 0.35331(15) 0.99877(7) 0.64419(6) 0.0439(4) Uani 1 1 d . . . . .
 H91 H 0.3650 1.0317 0.6236 0.053 Uiso 1 1 calc R U . . .
 C92 C 0.42892(13) 0.98796(6) 0.68677(6) 0.0364(3) Uani 1 1 d . . . . .
 C93 C 0.29745(14) 0.84681(8) 0.73415(7) 0.0464(4) Uani 1 1 d . . . . .
 H93 H 0.3572 0.8461 0.7636 0.056 Uiso 1 1 calc R U . . .
 C94 C 0.3054(2) 0.79175(9) 0.70072(10) 0.0677(6) Uani 1 1 d . . . . .
 H94A H 0.2471 0.7911 0.6716 0.102 Uiso 1 1 calc R U . . .
 H94B H 0.2969 0.7569 0.7214 0.102 Uiso 1 1 calc R U . . .
 H94C H 0.3771 0.7919 0.6877 0.102 Uiso 1 1 calc R U . . .
 C95 C 0.18761(17) 0.84830(11) 0.75677(10) 0.0691(6) Uani 1 1 d . . . . .
 H95A H 0.1865 0.8835 0.7789 0.104 Uiso 1 1 calc R U . . .
 H95B H 0.1788 0.8132 0.7772 0.104 Uiso 1 1 calc R U . . .
 H95C H 0.1274 0.8491 0.7287 0.104 Uiso 1 1 calc R U . . .
 C96 C 0.52919(15) 1.02817(7) 0.70026(6) 0.0448(4) Uani 1 1 d . . . . .
 H96 H 0.5620 1.0186 0.7358 0.054 Uiso 1 1 calc R U . . .
 C97 C 0.6151(2) 1.01612(11) 0.66394(10) 0.0758(7) Uani 1 1 d . . . . .
 H97A H 0.6297 0.9741 0.6635 0.114 Uiso 1 1 calc R U . . .
 H97B H 0.6830 1.0385 0.6759 0.114 Uiso 1 1 calc R U . . .
 H97C H 0.5877 1.0280 0.6291 0.114 Uiso 1 1 calc R U . . .
 C98 C 0.5026(2) 1.09268(9) 0.70093(11) 0.0815(8) Uani 1 1 d . . . . .
 H98A H 0.4764 1.1044 0.6659 0.122 Uiso 1 1 calc R U . . .
 H98B H 0.5689 1.1161 0.7138 0.122 Uiso 1 1 calc R U . . .
 H98C H 0.4455 1.0992 0.7235 0.122 Uiso 1 1 calc R U . . .
 C99 C 0.63621(11) 0.81550(6) 0.63246(5) 0.0286(3) Uani 1 1 d . . . . .
 C106 C 0.48311(11) 0.85832(7) 0.58138(5) 0.0329(3) Uani 1 1 d . . . . .
 H106 H 0.4720 0.8726 0.6168 0.039 Uiso 1 1 calc R U . . .
 C107 C 0.37823(12) 0.82394(8) 0.55833(6) 0.0430(4) Uani 1 1 d . . . . .
 H10A H 0.3699 0.7877 0.5780 0.052 Uiso 1 1 calc R U . . .
 H10B H 0.3137 0.8481 0.5619 0.052 Uiso 1 1 calc R U . . .
 C108 C 0.38056(13) 0.80745(8) 0.50157(6) 0.0446(4) Uani 1 1 d . . . . .
 H10C H 0.3112 0.7862 0.4882 0.054 Uiso 1 1 calc R U . . .
 H10D H 0.4418 0.7809 0.4981 0.054 Uiso 1 1 calc R U . . .
 C109 C 0.39504(13) 0.86179(8) 0.46966(6) 0.0454(4) Uani 1 1 d . . . . .
 H10E H 0.3999 0.8498 0.4334 0.054 Uiso 1 1 calc R U . . .
 H10F H 0.3306 0.8867 0.4704 0.054 Uiso 1 1 calc R U . . .
 C110 C 0.49896(13) 0.89665(7) 0.49112(6) 0.0397(3) Uani 1 1 d . . . . .
 H11B H 0.5047 0.9332 0.4716 0.048 Uiso 1 1 calc R U . . .
 H11C H 0.5639 0.8732 0.4865 0.048 Uiso 1 1 calc R U . . .
 C111 C 0.49865(13) 0.91224(7) 0.54828(6) 0.0376(3) Uani 1 1 d . . . . .
 H11D H 0.4388 0.9396 0.5522 0.045 Uiso 1 1 calc R U . . .
 H11E H 0.5690 0.9329 0.5612 0.045 Uiso 1 1 calc R U . . .
 C112 C 0.59183(14) 0.70073(6) 0.46617(5) 0.0370(3) Uani 1 1 d . . . . .
 C113 C 0.62129(12) 0.75073(6) 0.43957(5) 0.0331(3) Uani 1 1 d . . . . .
 H113 H 0.5729 0.7589 0.4096 0.040 Uiso 1 1 calc R U . . .
 C114 C 0.71145(12) 0.79053(6) 0.45050(5) 0.0311(3) Uani 1 1 d . . . . .
 C115 C 0.50608(19) 0.65979(8) 0.43635(6) 0.0569(5) Uani 1 1 d . . . . .
 H11F H 0.5335 0.6199 0.4359 0.085 Uiso 1 1 calc R U . . .
 H11G H 0.4908 0.6731 0.4009 0.085 Uiso 1 1 calc R U . . .
 H11H H 0.4384 0.6599 0.4530 0.085 Uiso 1 1 calc R U . . .
 C116 C 0.73409(14) 0.82991(8) 0.40678(6) 0.0434(4) Uani 1 1 d . . . . .
 H11I H 0.6812 0.8614 0.4040 0.065 Uiso 1 1 calc R U . . .
 H11J H 0.7270 0.8068 0.3744 0.065 Uiso 1 1 calc R U . . .
 H11K H 0.8087 0.8471 0.4136 0.065 Uiso 1 1 calc R U . . .
 C129 C 0.87766(12) 0.82562(7) 0.49932(6) 0.0386(3) Uani 1 1 d . . . . .
 C130 C 0.89261(12) 0.88214(7) 0.52138(6) 0.0390(3) Uani 1 1 d . . . . .
 C131 C 0.99695(14) 0.90960(9) 0.52526(8) 0.0543(4) Uani 1 1 d . . . . .
 H131 H 1.0077 0.9482 0.5400 0.065 Uiso 1 1 calc R U . . .
 C132 C 1.08426(16) 0.88170(12) 0.50815(10) 0.0724(6) Uani 1 1 d . . . . .
 H132 H 1.1547 0.9009 0.5110 0.087 Uiso 1 1 calc R U . . .
 C133 C 1.06897(16) 0.82621(12) 0.48704(11) 0.0756(7) Uani 1 1 d . . . . .
 H133 H 1.1297 0.8072 0.4753 0.091 Uiso 1 1 calc R U . . .
 C134 C 0.96689(14) 0.79662(9) 0.48220(8) 0.0574(5) Uani 1 1 d . . . . .
 C135 C 0.79925(12) 0.91577(7) 0.53973(6) 0.0371(3) Uani 1 1 d . . . . .
 H135 H 0.7342 0.8880 0.5388 0.045 Uiso 1 1 calc R U . . .
 C136 C 0.76733(18) 0.96569(9) 0.50376(9) 0.0634(5) Uani 1 1 d . . . . .
 H13G H 0.8298 0.9936 0.5038 0.095 Uiso 1 1 calc R U . . .
 H13H H 0.7051 0.9859 0.5156 0.095 Uiso 1 1 calc R U . . .
 H13I H 0.7465 0.9498 0.4687 0.095 Uiso 1 1 calc R U . . .
 C137 C 0.82654(19) 0.93894(11) 0.59499(8) 0.0677(6) Uani 1 1 d . . . . .
 H13J H 0.8447 0.9061 0.6177 0.102 Uiso 1 1 calc R U . . .
 H13K H 0.7630 0.9588 0.6058 0.102 Uiso 1 1 calc R U . . .
 H13L H 0.8895 0.9668 0.5970 0.102 Uiso 1 1 calc R U . . .
 C138 C 0.95620(18) 0.73451(11) 0.45946(11) 0.0726(7) Uani 1 1 d . . . . .
 H138 H 0.8816 0.7181 0.4644 0.087 Uiso 1 1 calc R U . . .
 C139 C 0.9673(2) 0.73219(14) 0.40174(12) 0.0953(9) Uani 1 1 d . . . . .
 H13M H 1.0410 0.7464 0.3961 0.143 Uiso 1 1 calc R U . . .
 H13N H 0.9125 0.7571 0.3835 0.143 Uiso 1 1 calc R U . . .
 H13O H 0.9554 0.6916 0.3886 0.143 Uiso 1 1 calc R U . . .
 C140 C 1.0413(2) 0.69553(13) 0.48778(13) 0.0949(9) Uani 1 1 d . . . . .
 H14A H 1.0284 0.6549 0.4750 0.142 Uiso 1 1 calc R U . . .
 H14B H 1.0350 0.6975 0.5248 0.142 Uiso 1 1 calc R U . . .
 H14C H 1.1151 0.7092 0.4817 0.142 Uiso 1 1 calc R U . . .
 C100 C 0.8040(8) 0.7702(4) 0.6733(3) 0.0341(17) Uani 0.5 1 d D U P J 1
 H100 H 0.7788 0.7892 0.7045 0.041 Uiso 0.5 1 calc R U P J 1
 C101 C 0.9188(9) 0.7951(4) 0.6677(4) 0.0476(19) Uani 0.5 1 d D U P J 1
 H10G H 0.9138 0.8372 0.6593 0.057 Uiso 0.5 1 calc R U P J 1
 H10H H 0.9652 0.7925 0.7012 0.057 Uiso 0.5 1 calc R U P J 1
 C102 C 0.9742(7) 0.7635(3) 0.6262(3) 0.0568(16) Uani 0.5 1 d D U P J 1
 H10I H 1.0496 0.7803 0.6258 0.068 Uiso 0.5 1 calc R U P J 1
 H10J H 0.9327 0.7694 0.5920 0.068 Uiso 0.5 1 calc R U P J 1
 C103 C 0.9791(5) 0.6981(3) 0.6368(3) 0.0609(17) Uani 0.5 1 d D U P J 1
 H10K H 1.0109 0.6778 0.6084 0.073 Uiso 0.5 1 calc R U P J 1
 H10L H 1.0276 0.6922 0.6691 0.073 Uiso 0.5 1 calc R U P J 1
 C104 C 0.8655(5) 0.6714(3) 0.6415(3) 0.0497(16) Uani 0.5 1 d D U P J 1
 H10M H 0.8720 0.6296 0.6507 0.060 Uiso 0.5 1 calc R U P J 1
 H10N H 0.8194 0.6731 0.6078 0.060 Uiso 0.5 1 calc R U P J 1
 C105 C 0.8110(5) 0.7043(3) 0.6825(3) 0.0412(14) Uani 0.5 1 d D U P J 1
 H10O H 0.8530 0.6985 0.7166 0.049 Uiso 0.5 1 calc R U P J 1
 H10P H 0.7360 0.6874 0.6833 0.049 Uiso 0.5 1 calc R U P J 1
 C117 C 0.6222(5) 0.62885(16) 0.5316(3) 0.0442(9) Uani 0.5 1 d DG U P K 1
 C122 C 0.5273(5) 0.61300(16) 0.5530(3) 0.0516(14) Uani 0.5 1 d DG U P K 1
 C121 C 0.5115(4) 0.55585(18) 0.5689(2) 0.0550(13) Uani 0.5 1 d G U P K 1
 H121 H 0.4467 0.5450 0.5835 0.066 Uiso 0.5 1 calc R U P K 1
 C120 C 0.5906(3) 0.51455(11) 0.5633(2) 0.0649(15) Uani 0.5 1 d G U P K 1
 H120 H 0.5798 0.4755 0.5742 0.078 Uiso 0.5 1 calc R U P K 1
 C119 C 0.6855(3) 0.53039(16) 0.54192(19) 0.0591(13) Uani 0.5 1 d G U P K 1
 H119 H 0.7396 0.5022 0.5381 0.071 Uiso 0.5 1 calc R U P K 1
 C118 C 0.7013(4) 0.5875(2) 0.5260(2) 0.0451(11) Uani 0.5 1 d DG U P K 1
 C123 C 0.8098(5) 0.6025(4) 0.5055(3) 0.0550(14) Uani 0.5 1 d D U P K 1
 H123 H 0.8280 0.6447 0.5148 0.066 Uiso 0.5 1 calc R U P K 1
 C124 C 0.7983(6) 0.5972(5) 0.4464(3) 0.0638(17) Uani 0.5 1 d D U P K 1
 H12G H 0.7692 0.5578 0.4353 0.096 Uiso 0.5 1 calc R U P K 1
 H12H H 0.8704 0.6037 0.4345 0.096 Uiso 0.5 1 calc R U P K 1
 H12I H 0.7480 0.6266 0.4318 0.096 Uiso 0.5 1 calc R U P K 1
 C125 C 0.9083(6) 0.5674(4) 0.5283(4) 0.0761(17) Uani 0.5 1 d D U P K 1
 H12J H 0.9139 0.5696 0.5660 0.114 Uiso 0.5 1 calc R U P K 1
 H12K H 0.9758 0.5841 0.5169 0.114 Uiso 0.5 1 calc R U P K 1
 H12L H 0.8980 0.5263 0.5165 0.114 Uiso 0.5 1 calc R U P K 1
 C126 C 0.4500(6) 0.6603(4) 0.5670(4) 0.0456(13) Uani 0.5 1 d D U P K 1
 H126 H 0.4693 0.6967 0.5489 0.055 Uiso 0.5 1 calc R U P K 1
 C127 C 0.3305(6) 0.6424(3) 0.5472(4) 0.0623(15) Uani 0.5 1 d D U P K 1
 H12M H 0.3246 0.6334 0.5101 0.093 Uiso 0.5 1 calc R U P K 1
 H12N H 0.2828 0.6749 0.5535 0.093 Uiso 0.5 1 calc R U P K 1
 H12O H 0.3080 0.6077 0.5653 0.093 Uiso 0.5 1 calc R U P K 1
 C128 C 0.4646(8) 0.6749(6) 0.6251(4) 0.0511(18) Uani 0.5 1 d D U P K 1
 H12P H 0.4505 0.6394 0.6441 0.077 Uiso 0.5 1 calc R U P K 1
 H12Q H 0.4128 0.7049 0.6327 0.077 Uiso 0.5 1 calc R U P K 1
 H12R H 0.5399 0.6898 0.6356 0.077 Uiso 0.5 1 calc R U P K 1
 C1A C 0.4266(6) 0.6702(4) 0.5713(4) 0.0461(14) Uani 0.5 1 d D U P K 2
 H1A H 0.4524 0.7081 0.5574 0.055 Uiso 0.5 1 calc R U P K 2
 C1B C 0.4374(8) 0.6777(7) 0.6302(4) 0.0524(18) Uani 0.5 1 d D U P K 2
 H1BA H 0.3893 0.7086 0.6397 0.079 Uiso 0.5 1 calc R U P K 2
 H1BB H 0.5137 0.6885 0.6432 0.079 Uiso 0.5 1 calc R U P K 2
 H1BC H 0.4161 0.6407 0.6453 0.079 Uiso 0.5 1 calc R U P K 2
 C1C C 0.5993(5) 0.63269(16) 0.5341(3) 0.0442(9) Uani 0.5 1 d DG U P K 2
 C1H C 0.5023(5) 0.62318(14) 0.5558(3) 0.0426(11) Uani 0.5 1 d DG U P K 2
 C1G C 0.4701(4) 0.56663(18) 0.5680(2) 0.0629(16) Uani 0.5 1 d G U P K 2
 H1G H 0.4038 0.5601 0.5828 0.075 Uiso 0.5 1 calc R U P K 2
 C1F C 0.5350(3) 0.51960(11) 0.5584(2) 0.0681(16) Uani 0.5 1 d G U P K 2
 H1F H 0.5130 0.4810 0.5667 0.082 Uiso 0.5 1 calc R U P K 2
 C1E C 0.6320(3) 0.52911(17) 0.5367(2) 0.0649(15) Uani 0.5 1 d G U P K 2
 H1E H 0.6764 0.4970 0.5302 0.078 Uiso 0.5 1 calc R U P K 2
 C1D C 0.6642(4) 0.5857(2) 0.5245(3) 0.0611(17) Uani 0.5 1 d DG U P K 2
 C1I C 0.7731(5) 0.5962(4) 0.5030(3) 0.0672(17) Uani 0.5 1 d D U P K 2
 H1I H 0.7990 0.6376 0.5122 0.081 Uiso 0.5 1 calc R U P K 2
 C1J C 0.7579(7) 0.5896(5) 0.4438(3) 0.075(2) Uani 0.5 1 d D U P K 2
 H1JA H 0.7322 0.5493 0.4338 0.112 Uiso 0.5 1 calc R U P K 2
 H1JB H 0.8281 0.5979 0.4306 0.112 Uiso 0.5 1 calc R U P K 2
 H1JC H 0.7035 0.6172 0.4295 0.112 Uiso 0.5 1 calc R U P K 2
 C1K C 0.8626(6) 0.5553(4) 0.5257(4) 0.087(2) Uani 0.5 1 d D U P K 2
 H1KA H 0.8701 0.5586 0.5635 0.130 Uiso 0.5 1 calc R U P K 2
 H1KB H 0.9327 0.5665 0.5135 0.130 Uiso 0.5 1 calc R U P K 2
 H1KC H 0.8421 0.5146 0.5147 0.130 Uiso 0.5 1 calc R U P K 2
 C1L C 0.9544(6) 0.7451(3) 0.6334(3) 0.0529(15) Uani 0.5 1 d D U P J 2
 H1LA H 0.9159 0.7532 0.5990 0.064 Uiso 0.5 1 calc R U P J 2
 H1LB H 1.0329 0.7567 0.6335 0.064 Uiso 0.5 1 calc R U P J 2
 C1M C 0.9054(9) 0.7811(4) 0.6744(4) 0.0472(18) Uani 0.5 1 d D U P J 2
 H1MA H 0.9105 0.8233 0.6663 0.057 Uiso 0.5 1 calc R U P J 2
 H1MB H 0.9485 0.7757 0.7084 0.057 Uiso 0.5 1 calc R U P J 2
 C1N C 0.7854(8) 0.7631(4) 0.6775(3) 0.0385(18) Uani 0.5 1 d D U P J 2
 H1N H 0.7590 0.7852 0.7069 0.046 Uiso 0.5 1 calc R U P J 2
 C1O C 0.8252(5) 0.6606(3) 0.6470(3) 0.0534(16) Uani 0.5 1 d D U P J 2
 H1OA H 0.7815 0.6648 0.6130 0.064 Uiso 0.5 1 calc R U P J 2
 H1OB H 0.8216 0.6187 0.6561 0.064 Uiso 0.5 1 calc R U P J 2
 C1P C 0.7762(5) 0.6974(3) 0.6874(3) 0.0435(14) Uani 0.5 1 d D U P J 2
 H1PA H 0.8146 0.6895 0.7219 0.052 Uiso 0.5 1 calc R U P J 2
 H1PB H 0.6978 0.6855 0.6874 0.052 Uiso 0.5 1 calc R U P J 2
 C141 C 0.3044(7) 0.6613(3) 0.5511(4) 0.0665(17) Uani 0.5 1 d D U P K 2
 H14D H 0.2740 0.6270 0.5672 0.100 Uiso 0.5 1 calc R U P K 2
 H14E H 0.2965 0.6551 0.5136 0.100 Uiso 0.5 1 calc R U P K 2
 H14F H 0.2649 0.6963 0.5597 0.100 Uiso 0.5 1 calc R U P K 2
 C142 C 0.9440(5) 0.6796(3) 0.6434(3) 0.0565(16) Uani 0.5 1 d D U P J 2
 H14G H 0.9719 0.6571 0.6151 0.068 Uiso 0.5 1 calc R U P J 2
 H14H H 0.9894 0.6708 0.6760 0.068 Uiso 0.5 1 calc R U P J 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Cu1 C1 1.9358(15) . ?
 Cu1 C29 1.9510(13) . ?
 Mg1 N3 2.0519(12) . ?
 Mg1 N4 2.0051(11) . ?
 Mg1 N5 2.0700(12) . ?
 Mg1 N6 2.0777(12) . ?
 N1 C1 1.344(2) . ?
 N1 C17 1.445(2) . ?
 N1 C4 1.448(5) . ?
 N1 C4A 1.583(6) . ?
 N2 C1 1.344(2) . ?
 N2 C5 1.437(2) . ?
 N2 C2 1.459(4) . ?
 N2 C2A 1.585(5) . ?
 N3 C29 1.3472(16) . ?
 N3 C36 1.4525(17) . ?
 N4 C29 1.3568(17) . ?
 N4 C30 1.4495(16) . ?
 N5 C42 1.3254(17) . ?
 N5 C47 1.4373(17) . ?
 N6 C44 1.3323(18) . ?
 N6 C59 1.4397(18) . ?
 C5 C6 1.403(2) . ?
 C5 C10 1.399(2) . ?
 C6 C7 1.393(3) . ?
 C6 C11 1.513(3) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.375(3) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.375(3) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.391(2) . ?
 C10 C14 1.513(2) . ?
 C11 H11 1.0000 . ?
 C11 H11A 1.0000 . ?
 C11 C12 1.560(17) . ?
 C11 C13 1.638(4) . ?
 C11 C12A 1.45(3) . ?
 C11 C13A 1.402(7) . ?
 C14 H14 1.0000 . ?
 C14 C15 1.533(3) . ?
 C14 C16 1.528(3) . ?
 C15 H15A 0.9800 . ?
 C15 H15B 0.9800 . ?
 C15 H15C 0.9800 . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C17 C18 1.395(3) . ?
 C17 C22 1.391(2) . ?
 C18 C19 1.393(3) . ?
 C18 C23 1.511(3) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.374(3) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.374(3) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.393(2) . ?
 C22 C26 1.531(3) . ?
 C22 C26A 1.513(4) . ?
 C23 H23A 1.0000 . ?
 C23 H23 1.0000 . ?
 C23 C24 1.568(4) . ?
 C23 C25 1.521(3) . ?
 C23 C24A 1.504(3) . ?
 C23 C25A 1.524(4) . ?
 C30 H30 1.0000 . ?
 C30 C31 1.534(2) . ?
 C30 C35 1.526(2) . ?
 C31 H31A 0.9900 . ?
 C31 H31B 0.9900 . ?
 C31 C32 1.519(3) . ?
 C32 H32A 0.9900 . ?
 C32 H32B 0.9900 . ?
 C32 C33 1.516(3) . ?
 C33 H33A 0.9900 . ?
 C33 H33B 0.9900 . ?
 C33 C34 1.522(3) . ?
 C34 H34A 0.9900 . ?
 C34 H34B 0.9900 . ?
 C34 C35 1.531(2) . ?
 C35 H35A 0.9900 . ?
 C35 H35B 0.9900 . ?
 C36 H36 1.0000 . ?
 C36 C37 1.540(2) . ?
 C36 C41 1.532(2) . ?
 C37 H37A 0.9900 . ?
 C37 H37B 0.9900 . ?
 C37 C38 1.522(2) . ?
 C38 H38A 0.9900 . ?
 C38 H38B 0.9900 . ?
 C38 C39 1.518(3) . ?
 C39 H39A 0.9900 . ?
 C39 H39B 0.9900 . ?
 C39 C40 1.528(2) . ?
 C40 H40A 0.9900 . ?
 C40 H40B 0.9900 . ?
 C40 C41 1.524(2) . ?
 C41 H41A 0.9900 . ?
 C41 H41B 0.9900 . ?
 C42 C43 1.412(2) . ?
 C42 C45 1.5171(19) . ?
 C43 H43 0.9500 . ?
 C43 C44 1.405(2) . ?
 C44 C46 1.518(2) . ?
 C45 H45A 0.9800 . ?
 C45 H45B 0.9800 . ?
 C45 H45C 0.9800 . ?
 C46 H46A 0.9800 . ?
 C46 H46B 0.9800 . ?
 C46 H46C 0.9800 . ?
 C47 C48 1.4046(19) . ?
 C47 C52 1.403(2) . ?
 C48 C49 1.394(2) . ?
 C48 C53 1.512(2) . ?
 C49 H49 0.9500 . ?
 C49 C50 1.373(3) . ?
 C50 H50 0.9500 . ?
 C50 C51 1.379(3) . ?
 C51 H51 0.9500 . ?
 C51 C52 1.394(2) . ?
 C52 C56 1.516(2) . ?
 C53 H53 1.0000 . ?
 C53 C54 1.519(2) . ?
 C53 C55 1.533(2) . ?
 C54 H54A 0.9800 . ?
 C54 H54B 0.9800 . ?
 C54 H54C 0.9800 . ?
 C55 H55A 0.9800 . ?
 C55 H55B 0.9800 . ?
 C55 H55C 0.9800 . ?
 C56 H56 1.0000 . ?
 C56 C57 1.521(3) . ?
 C56 C58 1.512(4) . ?
 C57 H57A 0.9800 . ?
 C57 H57B 0.9800 . ?
 C57 H57C 0.9800 . ?
 C58 H58A 0.9800 . ?
 C58 H58B 0.9800 . ?
 C58 H58C 0.9800 . ?
 C59 C60 1.408(2) . ?
 C59 C64 1.404(2) . ?
 C60 C61 1.392(2) . ?
 C60 C65 1.539(3) . ?
 C60 C65A 1.535(4) . ?
 C61 H61 0.9500 . ?
 C61 C62 1.374(3) . ?
 C62 H62 0.9500 . ?
 C62 C63 1.373(3) . ?
 C63 H63 0.9500 . ?
 C63 C64 1.398(2) . ?
 C64 C68 1.514(2) . ?
 C68 H68 1.0000 . ?
 C68 C69 1.520(2) . ?
 C68 C70 1.528(2) . ?
 C69 H69A 0.9800 . ?
 C69 H69B 0.9800 . ?
 C69 H69C 0.9800 . ?
 C70 H70A 0.9800 . ?
 C70 H70B 0.9800 . ?
 C70 H70C 0.9800 . ?
 C2 H2A 0.9900 . ?
 C2 H2B 0.9900 . ?
 C2 C3 1.496(5) . ?
 C3 H3A 0.9900 . ?
 C3 H3B 0.9900 . ?
 C3 C4 1.510(5) . ?
 C4 H4A 0.9900 . ?
 C4 H4B 0.9900 . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C24 H24A 0.9800 . ?
 C24 H24B 0.9800 . ?
 C24 H24C 0.9800 . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C26 H26 1.0000 . ?
 C26 C27 1.525(4) . ?
 C26 C28 1.525(4) . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C28 H28A 0.9800 . ?
 C28 H28B 0.9800 . ?
 C28 H28C 0.9800 . ?
 C65 H65 1.0000 . ?
 C65 C66 1.500(8) . ?
 C65 C67 1.537(6) . ?
 C66 H66A 0.9800 . ?
 C66 H66B 0.9800 . ?
 C66 H66C 0.9800 . ?
 C67 H67A 0.9800 . ?
 C67 H67B 0.9800 . ?
 C67 H67C 0.9800 . ?
 C2A H2AA 0.9900 . ?
 C2A H2AB 0.9900 . ?
 C2A C3A 1.519(6) . ?
 C3A H3AA 0.9900 . ?
 C3A H3AB 0.9900 . ?
 C3A C4A 1.480(9) . ?
 C4A H4AA 0.9900 . ?
 C4A H4AB 0.9900 . ?
 C12A H12D 0.9800 . ?
 C12A H12E 0.9800 . ?
 C12A H12F 0.9800 . ?
 C13A H13D 0.9800 . ?
 C13A H13E 0.9800 . ?
 C13A H13F 0.9800 . ?
 C24A H24D 0.9800 . ?
 C24A H24E 0.9800 . ?
 C24A H24F 0.9800 . ?
 C25A H25D 0.9800 . ?
 C25A H25E 0.9800 . ?
 C25A H25F 0.9800 . ?
 C26A H26A 1.0000 . ?
 C26A C27A 1.510(4) . ?
 C26A C28A 1.509(4) . ?
 C27A H27D 0.9800 . ?
 C27A H27E 0.9800 . ?
 C27A H27F 0.9800 . ?
 C28A H28D 0.9800 . ?
 C28A H28E 0.9800 . ?
 C28A H28F 0.9800 . ?
 C65A H65A 1.0000 . ?
 C65A C66A 1.535(12) . ?
 C65A C67A 1.505(11) . ?
 C66A H66D 0.9800 . ?
 C66A H66E 0.9800 . ?
 C66A H66F 0.9800 . ?
 C67A H67D 0.9800 . ?
 C67A H67E 0.9800 . ?
 C67A H67F 0.9800 . ?
 Cu2 C71 1.9469(14) . ?
 Cu2 C99 1.9542(14) . ?
 Mg2 N9 2.0538(12) . ?
 Mg2 N10 1.9972(12) . ?
 Mg2 N11 2.0725(13) . ?
 Mg2 N12 2.0698(13) . ?
 N7 C71 1.3413(19) . ?
 N7 C74 1.4746(19) . ?
 N7 C87 1.4495(18) . ?
 N8 C71 1.3451(18) . ?
 N8 C72 1.4762(19) . ?
 N8 C75 1.437(2) . ?
 N9 C99 1.3513(17) . ?
 N9 C106 1.4570(18) . ?
 N10 C99 1.3548(18) . ?
 N10 C100 1.457(3) . ?
 N10 C1N 1.459(3) . ?
 N11 C112 1.3311(18) . ?
 N11 C117 1.457(2) . ?
 N11 C1C 1.458(2) . ?
 N12 C114 1.3263(18) . ?
 N12 C129 1.4395(18) . ?
 C72 H72A 0.9900 . ?
 C72 H72B 0.9900 . ?
 C72 C73 1.505(3) . ?
 C73 H73A 0.9900 . ?
 C73 H73B 0.9900 . ?
 C73 C74 1.507(3) . ?
 C74 H74A 0.9900 . ?
 C74 H74B 0.9900 . ?
 C75 C76 1.406(2) . ?
 C75 C80 1.400(2) . ?
 C76 C77 1.389(2) . ?
 C76 C81 1.516(3) . ?
 C77 H77 0.9500 . ?
 C77 C78 1.379(3) . ?
 C78 H78 0.9500 . ?
 C78 C79 1.380(3) . ?
 C79 H79 0.9500 . ?
 C79 C80 1.392(2) . ?
 C80 C84 1.517(2) . ?
 C81 H81 1.0000 . ?
 C81 C82 1.519(3) . ?
 C81 C83 1.524(3) . ?
 C82 H82A 0.9800 . ?
 C82 H82B 0.9800 . ?
 C82 H82C 0.9800 . ?
 C83 H83A 0.9800 . ?
 C83 H83B 0.9800 . ?
 C83 H83C 0.9800 . ?
 C84 H84 1.0000 . ?
 C84 C85 1.522(3) . ?
 C84 C86 1.524(2) . ?
 C85 H85A 0.9800 . ?
 C85 H85B 0.9800 . ?
 C85 H85C 0.9800 . ?
 C86 H86A 0.9800 . ?
 C86 H86B 0.9800 . ?
 C86 H86C 0.9800 . ?
 C87 C88 1.396(2) . ?
 C87 C92 1.399(2) . ?
 C88 C89 1.395(2) . ?
 C88 C93 1.516(2) . ?
 C89 H89 0.9500 . ?
 C89 C90 1.378(3) . ?
 C90 H90 0.9500 . ?
 C90 C91 1.379(3) . ?
 C91 H91 0.9500 . ?
 C91 C92 1.394(2) . ?
 C92 C96 1.514(2) . ?
 C93 H93 1.0000 . ?
 C93 C94 1.525(3) . ?
 C93 C95 1.534(2) . ?
 C94 H94A 0.9800 . ?
 C94 H94B 0.9800 . ?
 C94 H94C 0.9800 . ?
 C95 H95A 0.9800 . ?
 C95 H95B 0.9800 . ?
 C95 H95C 0.9800 . ?
 C96 H96 1.0000 . ?
 C96 C97 1.524(3) . ?
 C96 C98 1.516(3) . ?
 C97 H97A 0.9800 . ?
 C97 H97B 0.9800 . ?
 C97 H97C 0.9800 . ?
 C98 H98A 0.9800 . ?
 C98 H98B 0.9800 . ?
 C98 H98C 0.9800 . ?
 C106 H106 1.0000 . ?
 C106 C107 1.539(2) . ?
 C106 C111 1.537(2) . ?
 C107 H10A 0.9900 . ?
 C107 H10B 0.9900 . ?
 C107 C108 1.524(2) . ?
 C108 H10C 0.9900 . ?
 C108 H10D 0.9900 . ?
 C108 C109 1.525(2) . ?
 C109 H10E 0.9900 . ?
 C109 H10F 0.9900 . ?
 C109 C110 1.524(2) . ?
 C110 H11B 0.9900 . ?
 C110 H11C 0.9900 . ?
 C110 C111 1.527(2) . ?
 C111 H11D 0.9900 . ?
 C111 H11E 0.9900 . ?
 C112 C113 1.407(2) . ?
 C112 C115 1.517(2) . ?
 C113 H113 0.9500 . ?
 C113 C114 1.407(2) . ?
 C114 C116 1.513(2) . ?
 C115 H11F 0.9800 . ?
 C115 H11G 0.9800 . ?
 C115 H11H 0.9800 . ?
 C116 H11I 0.9800 . ?
 C116 H11J 0.9800 . ?
 C116 H11K 0.9800 . ?
 C129 C130 1.397(2) . ?
 C129 C134 1.407(2) . ?
 C130 C131 1.399(2) . ?
 C130 C135 1.515(2) . ?
 C131 H131 0.9500 . ?
 C131 C132 1.375(3) . ?
 C132 H132 0.9500 . ?
 C132 C133 1.367(3) . ?
 C133 H133 0.9500 . ?
 C133 C134 1.395(3) . ?
 C134 C138 1.519(3) . ?
 C135 H135 1.0000 . ?
 C135 C136 1.523(2) . ?
 C135 C137 1.522(2) . ?
 C136 H13G 0.9800 . ?
 C136 H13H 0.9800 . ?
 C136 H13I 0.9800 . ?
 C137 H13J 0.9800 . ?
 C137 H13K 0.9800 . ?
 C137 H13L 0.9800 . ?
 C138 H138 1.0000 . ?
 C138 C139 1.529(4) . ?
 C138 C140 1.528(4) . ?
 C139 H13M 0.9800 . ?
 C139 H13N 0.9800 . ?
 C139 H13O 0.9800 . ?
 C140 H14A 0.9800 . ?
 C140 H14B 0.9800 . ?
 C140 H14C 0.9800 . ?
 C100 H100 1.0000 . ?
 C100 C101 1.527(4) . ?
 C100 C105 1.529(3) . ?
 C101 H10G 0.9900 . ?
 C101 H10H 0.9900 . ?
 C101 C102 1.522(3) . ?
 C102 H10I 0.9900 . ?
 C102 H10J 0.9900 . ?
 C102 C103 1.524(4) . ?
 C103 H10K 0.9900 . ?
 C103 H10L 0.9900 . ?
 C103 C104 1.522(3) . ?
 C104 H10M 0.9900 . ?
 C104 H10N 0.9900 . ?
 C104 C105 1.523(3) . ?
 C105 H10O 0.9900 . ?
 C105 H10P 0.9900 . ?
 C117 C122 1.3900 . ?
 C117 C118 1.3900 . ?
 C122 C121 1.3900 . ?
 C122 C126 1.523(4) . ?
 C121 H121 0.9500 . ?
 C121 C120 1.3900 . ?
 C120 H120 0.9500 . ?
 C120 C119 1.3900 . ?
 C119 H119 0.9500 . ?
 C119 C118 1.3900 . ?
 C118 C123 1.523(4) . ?
 C123 H123 1.0000 . ?
 C123 C124 1.535(4) . ?
 C123 C125 1.538(4) . ?
 C124 H12G 0.9800 . ?
 C124 H12H 0.9800 . ?
 C124 H12I 0.9800 . ?
 C125 H12J 0.9800 . ?
 C125 H12K 0.9800 . ?
 C125 H12L 0.9800 . ?
 C126 H126 1.0000 . ?
 C126 C127 1.536(4) . ?
 C126 C128 1.535(4) . ?
 C127 H12M 0.9800 . ?
 C127 H12N 0.9800 . ?
 C127 H12O 0.9800 . ?
 C128 H12P 0.9800 . ?
 C128 H12Q 0.9800 . ?
 C128 H12R 0.9800 . ?
 C1A H1A 1.0000 . ?
 C1A C1B 1.533(4) . ?
 C1A C1H 1.517(4) . ?
 C1A C141 1.535(4) . ?
 C1B H1BA 0.9800 . ?
 C1B H1BB 0.9800 . ?
 C1B H1BC 0.9800 . ?
 C1C C1H 1.3900 . ?
 C1C C1D 1.3900 . ?
 C1H C1G 1.3900 . ?
 C1G H1G 0.9500 . ?
 C1G C1F 1.3900 . ?
 C1F H1F 0.9500 . ?
 C1F C1E 1.3900 . ?
 C1E H1E 0.9500 . ?
 C1E C1D 1.3900 . ?
 C1D C1I 1.523(4) . ?
 C1I H1I 1.0000 . ?
 C1I C1J 1.538(4) . ?
 C1I C1K 1.538(4) . ?
 C1J H1JA 0.9800 . ?
 C1J H1JB 0.9800 . ?
 C1J H1JC 0.9800 . ?
 C1K H1KA 0.9800 . ?
 C1K H1KB 0.9800 . ?
 C1K H1KC 0.9800 . ?
 C1L H1LA 0.9900 . ?
 C1L H1LB 0.9900 . ?
 C1L C1M 1.525(3) . ?
 C1L C142 1.524(4) . ?
 C1M H1MA 0.9900 . ?
 C1M H1MB 0.9900 . ?
 C1M C1N 1.528(4) . ?
 C1N H1N 1.0000 . ?
 C1N C1P 1.529(3) . ?
 C1O H1OA 0.9900 . ?
 C1O H1OB 0.9900 . ?
 C1O C1P 1.521(4) . ?
 C1O C142 1.522(3) . ?
 C1P H1PA 0.9900 . ?
 C1P H1PB 0.9900 . ?
 C141 H14D 0.9800 . ?
 C141 H14E 0.9800 . ?
 C141 H14F 0.9800 . ?
 C142 H14G 0.9900 . ?
 C142 H14H 0.9900 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C1 Cu1 C29 178.72(6) . . ?
 N3 Mg1 N5 120.01(5) . . ?
 N3 Mg1 N6 121.89(5) . . ?
 N4 Mg1 N3 66.94(4) . . ?
 N4 Mg1 N5 127.98(5) . . ?
 N4 Mg1 N6 129.18(5) . . ?
 N5 Mg1 N6 92.85(5) . . ?
 C1 N1 C17 120.75(13) . . ?
 C1 N1 C4 121.7(2) . . ?
 C1 N1 C4A 128.1(3) . . ?
 C17 N1 C4 117.3(2) . . ?
 C17 N1 C4A 108.7(3) . . ?
 C1 N2 C5 119.66(12) . . ?
 C1 N2 C2 128.2(2) . . ?
 C1 N2 C2A 119.6(2) . . ?
 C5 N2 C2 111.95(19) . . ?
 C5 N2 C2A 117.3(2) . . ?
 C29 N3 Mg1 89.82(8) . . ?
 C29 N3 C36 119.05(11) . . ?
 C36 N3 Mg1 151.13(9) . . ?
 C29 N4 Mg1 91.54(8) . . ?
 C29 N4 C30 120.50(11) . . ?
 C30 N4 Mg1 147.96(9) . . ?
 C42 N5 Mg1 111.86(9) . . ?
 C42 N5 C47 118.18(11) . . ?
 C47 N5 Mg1 129.21(8) . . ?
 C44 N6 Mg1 110.70(9) . . ?
 C44 N6 C59 118.21(11) . . ?
 C59 N6 Mg1 129.53(9) . . ?
 N1 C1 Cu1 123.59(11) . . ?
 N1 C1 N2 116.05(13) . . ?
 N2 C1 Cu1 120.36(12) . . ?
 C6 C5 N2 118.85(15) . . ?
 C10 C5 N2 118.77(15) . . ?
 C10 C5 C6 122.24(15) . . ?
 C5 C6 C11 122.11(18) . . ?
 C7 C6 C5 117.28(16) . . ?
 C7 C6 C11 120.60(18) . . ?
 C6 C7 H7 119.4 . . ?
 C8 C7 C6 121.28(17) . . ?
 C8 C7 H7 119.4 . . ?
 C7 C8 H8 119.8 . . ?
 C7 C8 C9 120.43(16) . . ?
 C9 C8 H8 119.8 . . ?
 C8 C9 H9 119.5 . . ?
 C8 C9 C10 121.03(16) . . ?
 C10 C9 H9 119.5 . . ?
 C5 C10 C14 122.68(14) . . ?
 C9 C10 C5 117.71(15) . . ?
 C9 C10 C14 119.61(15) . . ?
 C6 C11 H11 108.8 . . ?
 C6 C11 H11A 101.5 . . ?
 C6 C11 C12 113.8(8) . . ?
 C6 C11 C13 110.5(2) . . ?
 C12 C11 H11 108.8 . . ?
 C12 C11 C13 106.0(9) . . ?
 C13 C11 H11 108.8 . . ?
 C12A C11 C6 107.4(14) . . ?
 C12A C11 H11A 101.5 . . ?
 C13A C11 C6 117.4(4) . . ?
 C13A C11 H11A 101.5 . . ?
 C13A C11 C12A 123.3(16) . . ?
 C10 C14 H14 107.8 . . ?
 C10 C14 C15 110.38(15) . . ?
 C10 C14 C16 111.53(15) . . ?
 C15 C14 H14 107.8 . . ?
 C16 C14 H14 107.8 . . ?
 C16 C14 C15 111.45(18) . . ?
 C14 C15 H15A 109.5 . . ?
 C14 C15 H15B 109.5 . . ?
 C14 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 C14 C16 H16A 109.5 . . ?
 C14 C16 H16B 109.5 . . ?
 C14 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C18 C17 N1 118.95(16) . . ?
 C22 C17 N1 118.78(16) . . ?
 C22 C17 C18 122.08(15) . . ?
 C17 C18 C23 122.11(18) . . ?
 C19 C18 C17 118.11(16) . . ?
 C19 C18 C23 119.78(19) . . ?
 C18 C19 H19 119.7 . . ?
 C20 C19 C18 120.70(17) . . ?
 C20 C19 H19 119.6 . . ?
 C19 C20 H20 119.9 . . ?
 C21 C20 C19 120.18(16) . . ?
 C21 C20 H20 119.9 . . ?
 C20 C21 H21 119.3 . . ?
 C20 C21 C22 121.39(17) . . ?
 C22 C21 H21 119.3 . . ?
 C17 C22 C21 117.54(16) . . ?
 C17 C22 C26 126.1(3) . . ?
 C17 C22 C26A 114.4(5) . . ?
 C21 C22 C26 116.4(3) . . ?
 C21 C22 C26A 127.9(5) . . ?
 C18 C23 H23A 101.6 . . ?
 C18 C23 H23 111.4 . . ?
 C18 C23 C24 108.8(3) . . ?
 C18 C23 C25 108.9(7) . . ?
 C18 C23 C25A 116.7(10) . . ?
 C24 C23 H23 111.4 . . ?
 C25 C23 H23 111.4 . . ?
 C25 C23 C24 104.6(6) . . ?
 C24A C23 C18 114.2(3) . . ?
 C24A C23 H23A 101.6 . . ?
 C24A C23 C25A 117.2(9) . . ?
 C25A C23 H23A 101.6 . . ?
 N3 C29 Cu1 122.38(9) . . ?
 N3 C29 N4 111.70(11) . . ?
 N4 C29 Cu1 125.89(9) . . ?
 N4 C30 H30 108.3 . . ?
 N4 C30 C31 111.87(13) . . ?
 N4 C30 C35 111.51(13) . . ?
 C31 C30 H30 108.3 . . ?
 C35 C30 H30 108.3 . . ?
 C35 C30 C31 108.32(13) . . ?
 C30 C31 H31A 109.0 . . ?
 C30 C31 H31B 109.0 . . ?
 H31A C31 H31B 107.8 . . ?
 C32 C31 C30 112.74(14) . . ?
 C32 C31 H31A 109.0 . . ?
 C32 C31 H31B 109.0 . . ?
 C31 C32 H32A 109.3 . . ?
 C31 C32 H32B 109.3 . . ?
 H32A C32 H32B 107.9 . . ?
 C33 C32 C31 111.75(16) . . ?
 C33 C32 H32A 109.3 . . ?
 C33 C32 H32B 109.3 . . ?
 C32 C33 H33A 109.5 . . ?
 C32 C33 H33B 109.5 . . ?
 C32 C33 C34 110.72(14) . . ?
 H33A C33 H33B 108.1 . . ?
 C34 C33 H33A 109.5 . . ?
 C34 C33 H33B 109.5 . . ?
 C33 C34 H34A 109.4 . . ?
 C33 C34 H34B 109.4 . . ?
 C33 C34 C35 111.12(15) . . ?
 H34A C34 H34B 108.0 . . ?
 C35 C34 H34A 109.4 . . ?
 C35 C34 H34B 109.4 . . ?
 C30 C35 C34 112.58(14) . . ?
 C30 C35 H35A 109.1 . . ?
 C30 C35 H35B 109.1 . . ?
 C34 C35 H35A 109.1 . . ?
 C34 C35 H35B 109.1 . . ?
 H35A C35 H35B 107.8 . . ?
 N3 C36 H36 107.9 . . ?
 N3 C36 C37 112.06(12) . . ?
 N3 C36 C41 112.35(12) . . ?
 C37 C36 H36 107.9 . . ?
 C41 C36 H36 107.9 . . ?
 C41 C36 C37 108.42(12) . . ?
 C36 C37 H37A 109.1 . . ?
 C36 C37 H37B 109.1 . . ?
 H37A C37 H37B 107.8 . . ?
 C38 C37 C36 112.55(13) . . ?
 C38 C37 H37A 109.1 . . ?
 C38 C37 H37B 109.1 . . ?
 C37 C38 H38A 109.3 . . ?
 C37 C38 H38B 109.4 . . ?
 H38A C38 H38B 108.0 . . ?
 C39 C38 C37 111.39(14) . . ?
 C39 C38 H38A 109.4 . . ?
 C39 C38 H38B 109.3 . . ?
 C38 C39 H39A 109.6 . . ?
 C38 C39 H39B 109.6 . . ?
 C38 C39 C40 110.41(13) . . ?
 H39A C39 H39B 108.1 . . ?
 C40 C39 H39A 109.6 . . ?
 C40 C39 H39B 109.6 . . ?
 C39 C40 H40A 109.4 . . ?
 C39 C40 H40B 109.4 . . ?
 H40A C40 H40B 108.0 . . ?
 C41 C40 C39 111.00(14) . . ?
 C41 C40 H40A 109.4 . . ?
 C41 C40 H40B 109.4 . . ?
 C36 C41 H41A 109.1 . . ?
 C36 C41 H41B 109.1 . . ?
 C40 C41 C36 112.40(13) . . ?
 C40 C41 H41A 109.1 . . ?
 C40 C41 H41B 109.1 . . ?
 H41A C41 H41B 107.9 . . ?
 N5 C42 C43 123.53(12) . . ?
 N5 C42 C45 120.84(13) . . ?
 C43 C42 C45 115.62(12) . . ?
 C42 C43 H43 114.9 . . ?
 C44 C43 C42 130.26(13) . . ?
 C44 C43 H43 114.9 . . ?
 N6 C44 C43 124.26(13) . . ?
 N6 C44 C46 120.24(14) . . ?
 C43 C44 C46 115.48(14) . . ?
 C42 C45 H45A 109.5 . . ?
 C42 C45 H45B 109.5 . . ?
 C42 C45 H45C 109.5 . . ?
 H45A C45 H45B 109.5 . . ?
 H45A C45 H45C 109.5 . . ?
 H45B C45 H45C 109.5 . . ?
 C44 C46 H46A 109.5 . . ?
 C44 C46 H46B 109.5 . . ?
 C44 C46 H46C 109.5 . . ?
 H46A C46 H46B 109.5 . . ?
 H46A C46 H46C 109.5 . . ?
 H46B C46 H46C 109.5 . . ?
 C48 C47 N5 121.31(12) . . ?
 C52 C47 N5 118.62(12) . . ?
 C52 C47 C48 120.01(13) . . ?
 C47 C48 C53 122.57(13) . . ?
 C49 C48 C47 118.44(14) . . ?
 C49 C48 C53 118.95(13) . . ?
 C48 C49 H49 119.0 . . ?
 C50 C49 C48 121.90(15) . . ?
 C50 C49 H49 119.0 . . ?
 C49 C50 H50 120.3 . . ?
 C49 C50 C51 119.33(15) . . ?
 C51 C50 H50 120.3 . . ?
 C50 C51 H51 119.5 . . ?
 C50 C51 C52 121.06(15) . . ?
 C52 C51 H51 119.5 . . ?
 C47 C52 C56 121.68(14) . . ?
 C51 C52 C47 119.14(14) . . ?
 C51 C52 C56 119.17(15) . . ?
 C48 C53 H53 107.9 . . ?
 C48 C53 C54 111.96(14) . . ?
 C48 C53 C55 110.97(13) . . ?
 C54 C53 H53 107.9 . . ?
 C54 C53 C55 110.08(15) . . ?
 C55 C53 H53 107.9 . . ?
 C53 C54 H54A 109.5 . . ?
 C53 C54 H54B 109.5 . . ?
 C53 C54 H54C 109.5 . . ?
 H54A C54 H54B 109.5 . . ?
 H54A C54 H54C 109.5 . . ?
 H54B C54 H54C 109.5 . . ?
 C53 C55 H55A 109.5 . . ?
 C53 C55 H55B 109.5 . . ?
 C53 C55 H55C 109.5 . . ?
 H55A C55 H55B 109.5 . . ?
 H55A C55 H55C 109.5 . . ?
 H55B C55 H55C 109.5 . . ?
 C52 C56 H56 107.6 . . ?
 C52 C56 C57 111.22(19) . . ?
 C57 C56 H56 107.6 . . ?
 C58 C56 C52 112.67(18) . . ?
 C58 C56 H56 107.6 . . ?
 C58 C56 C57 109.89(17) . . ?
 C56 C57 H57A 109.5 . . ?
 C56 C57 H57B 109.5 . . ?
 C56 C57 H57C 109.5 . . ?
 H57A C57 H57B 109.5 . . ?
 H57A C57 H57C 109.5 . . ?
 H57B C57 H57C 109.5 . . ?
 C56 C58 H58A 109.5 . . ?
 C56 C58 H58B 109.5 . . ?
 C56 C58 H58C 109.5 . . ?
 H58A C58 H58B 109.5 . . ?
 H58A C58 H58C 109.5 . . ?
 H58B C58 H58C 109.5 . . ?
 C60 C59 N6 119.50(13) . . ?
 C64 C59 N6 120.66(13) . . ?
 C64 C59 C60 119.80(14) . . ?
 C59 C60 C65 121.5(4) . . ?
 C59 C60 C65A 121.8(5) . . ?
 C61 C60 C59 119.07(16) . . ?
 C61 C60 C65 119.2(4) . . ?
 C61 C60 C65A 117.5(5) . . ?
 C60 C61 H61 119.3 . . ?
 C62 C61 C60 121.41(17) . . ?
 C62 C61 H61 119.3 . . ?
 C61 C62 H62 120.3 . . ?
 C63 C62 C61 119.35(16) . . ?
 C63 C62 H62 120.3 . . ?
 C62 C63 H63 119.1 . . ?
 C62 C63 C64 121.78(16) . . ?
 C64 C63 H63 119.1 . . ?
 C59 C64 C68 122.68(13) . . ?
 C63 C64 C59 118.52(14) . . ?
 C63 C64 C68 118.80(14) . . ?
 C64 C68 H68 107.7 . . ?
 C64 C68 C69 111.54(14) . . ?
 C64 C68 C70 112.06(13) . . ?
 C69 C68 H68 107.7 . . ?
 C69 C68 C70 109.83(15) . . ?
 C70 C68 H68 107.7 . . ?
 C68 C69 H69A 109.5 . . ?
 C68 C69 H69B 109.5 . . ?
 C68 C69 H69C 109.5 . . ?
 H69A C69 H69B 109.5 . . ?
 H69A C69 H69C 109.5 . . ?
 H69B C69 H69C 109.5 . . ?
 C68 C70 H70A 109.5 . . ?
 C68 C70 H70B 109.5 . . ?
 C68 C70 H70C 109.5 . . ?
 H70A C70 H70B 109.5 . . ?
 H70A C70 H70C 109.5 . . ?
 H70B C70 H70C 109.5 . . ?
 N2 C2 H2A 109.6 . . ?
 N2 C2 H2B 109.6 . . ?
 N2 C2 C3 110.2(3) . . ?
 H2A C2 H2B 108.1 . . ?
 C3 C2 H2A 109.6 . . ?
 C3 C2 H2B 109.6 . . ?
 C2 C3 H3A 109.9 . . ?
 C2 C3 H3B 109.9 . . ?
 C2 C3 C4 108.8(3) . . ?
 H3A C3 H3B 108.3 . . ?
 C4 C3 H3A 109.9 . . ?
 C4 C3 H3B 109.9 . . ?
 N1 C4 C3 114.8(3) . . ?
 N1 C4 H4A 108.6 . . ?
 N1 C4 H4B 108.6 . . ?
 C3 C4 H4A 108.6 . . ?
 C3 C4 H4B 108.6 . . ?
 H4A C4 H4B 107.6 . . ?
 C11 C12 H12A 109.5 . . ?
 C11 C12 H12B 109.5 . . ?
 C11 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C11 C13 H13A 109.5 . . ?
 C11 C13 H13B 109.5 . . ?
 C11 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C23 C24 H24A 109.5 . . ?
 C23 C24 H24B 109.5 . . ?
 C23 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 C23 C25 H25A 109.5 . . ?
 C23 C25 H25B 109.5 . . ?
 C23 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C22 C26 H26 110.2 . . ?
 C27 C26 C22 104.4(4) . . ?
 C27 C26 H26 110.2 . . ?
 C28 C26 C22 116.1(3) . . ?
 C28 C26 H26 110.2 . . ?
 C28 C26 C27 105.4(5) . . ?
 C26 C27 H27A 109.5 . . ?
 C26 C27 H27B 109.5 . . ?
 C26 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 C26 C28 H28A 109.5 . . ?
 C26 C28 H28B 109.5 . . ?
 C26 C28 H28C 109.5 . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?
 C60 C65 H65 108.3 . . ?
 C66 C65 C60 108.1(4) . . ?
 C66 C65 H65 108.3 . . ?
 C66 C65 C67 108.5(5) . . ?
 C67 C65 C60 115.2(4) . . ?
 C67 C65 H65 108.3 . . ?
 C65 C66 H66A 109.5 . . ?
 C65 C66 H66B 109.5 . . ?
 C65 C66 H66C 109.5 . . ?
 H66A C66 H66B 109.5 . . ?
 H66A C66 H66C 109.5 . . ?
 H66B C66 H66C 109.5 . . ?
 C65 C67 H67A 109.5 . . ?
 C65 C67 H67B 109.5 . . ?
 C65 C67 H67C 109.5 . . ?
 H67A C67 H67B 109.5 . . ?
 H67A C67 H67C 109.5 . . ?
 H67B C67 H67C 109.5 . . ?
 N2 C2A H2AA 108.1 . . ?
 N2 C2A H2AB 108.1 . . ?
 H2AA C2A H2AB 107.3 . . ?
 C3A C2A N2 116.9(4) . . ?
 C3A C2A H2AA 108.1 . . ?
 C3A C2A H2AB 108.1 . . ?
 C2A C3A H3AA 109.7 . . ?
 C2A C3A H3AB 109.7 . . ?
 H3AA C3A H3AB 108.2 . . ?
 C4A C3A C2A 109.7(4) . . ?
 C4A C3A H3AA 109.7 . . ?
 C4A C3A H3AB 109.7 . . ?
 N1 C4A H4AA 109.6 . . ?
 N1 C4A H4AB 109.6 . . ?
 C3A C4A N1 110.4(5) . . ?
 C3A C4A H4AA 109.6 . . ?
 C3A C4A H4AB 109.6 . . ?
 H4AA C4A H4AB 108.1 . . ?
 C11 C12A H12D 109.5 . . ?
 C11 C12A H12E 109.5 . . ?
 C11 C12A H12F 109.5 . . ?
 H12D C12A H12E 109.5 . . ?
 H12D C12A H12F 109.5 . . ?
 H12E C12A H12F 109.5 . . ?
 C11 C13A H13D 109.5 . . ?
 C11 C13A H13E 109.5 . . ?
 C11 C13A H13F 109.5 . . ?
 H13D C13A H13E 109.5 . . ?
 H13D C13A H13F 109.5 . . ?
 H13E C13A H13F 109.5 . . ?
 C23 C24A H24D 109.5 . . ?
 C23 C24A H24E 109.5 . . ?
 C23 C24A H24F 109.5 . . ?
 H24D C24A H24E 109.5 . . ?
 H24D C24A H24F 109.5 . . ?
 H24E C24A H24F 109.5 . . ?
 C23 C25A H25D 109.5 . . ?
 C23 C25A H25E 109.5 . . ?
 C23 C25A H25F 109.5 . . ?
 H25D C25A H25E 109.5 . . ?
 H25D C25A H25F 109.5 . . ?
 H25E C25A H25F 109.5 . . ?
 C22 C26A H26A 104.8 . . ?
 C27A C26A C22 120.7(6) . . ?
 C27A C26A H26A 104.8 . . ?
 C28A C26A C22 104.3(5) . . ?
 C28A C26A H26A 104.8 . . ?
 C28A C26A C27A 115.8(7) . . ?
 C26A C27A H27D 109.5 . . ?
 C26A C27A H27E 109.5 . . ?
 C26A C27A H27F 109.5 . . ?
 H27D C27A H27E 109.5 . . ?
 H27D C27A H27F 109.5 . . ?
 H27E C27A H27F 109.5 . . ?
 C26A C28A H28D 109.5 . . ?
 C26A C28A H28E 109.5 . . ?
 C26A C28A H28F 109.5 . . ?
 H28D C28A H28E 109.5 . . ?
 H28D C28A H28F 109.5 . . ?
 H28E C28A H28F 109.5 . . ?
 C60 C65A H65A 107.5 . . ?
 C66A C65A C60 114.3(7) . . ?
 C66A C65A H65A 107.5 . . ?
 C67A C65A C60 106.3(6) . . ?
 C67A C65A H65A 107.5 . . ?
 C67A C65A C66A 113.5(8) . . ?
 C65A C66A H66D 109.5 . . ?
 C65A C66A H66E 109.5 . . ?
 C65A C66A H66F 109.5 . . ?
 H66D C66A H66E 109.5 . . ?
 H66D C66A H66F 109.5 . . ?
 H66E C66A H66F 109.5 . . ?
 C65A C67A H67D 109.5 . . ?
 C65A C67A H67E 109.5 . . ?
 C65A C67A H67F 109.5 . . ?
 H67D C67A H67E 109.5 . . ?
 H67D C67A H67F 109.5 . . ?
 H67E C67A H67F 109.5 . . ?
 C71 Cu2 C99 179.30(6) . . ?
 N9 Mg2 N11 123.70(6) . . ?
 N9 Mg2 N12 120.90(5) . . ?
 N10 Mg2 N9 66.91(5) . . ?
 N10 Mg2 N11 128.27(5) . . ?
 N10 Mg2 N12 127.07(6) . . ?
 N12 Mg2 N11 92.73(5) . . ?
 C71 N7 C74 125.27(12) . . ?
 C71 N7 C87 120.32(12) . . ?
 C87 N7 C74 114.34(12) . . ?
 C71 N8 C72 125.03(13) . . ?
 C71 N8 C75 120.24(12) . . ?
 C75 N8 C72 114.68(12) . . ?
 C99 N9 Mg2 89.75(8) . . ?
 C99 N9 C106 118.86(12) . . ?
 C106 N9 Mg2 151.39(9) . . ?
 C99 N10 Mg2 92.07(8) . . ?
 C99 N10 C100 123.0(5) . . ?
 C99 N10 C1N 118.6(5) . . ?
 C100 N10 Mg2 144.5(5) . . ?
 C1N N10 Mg2 148.5(5) . . ?
 C112 N11 Mg2 109.24(9) . . ?
 C112 N11 C117 118.6(4) . . ?
 C112 N11 C1C 116.9(4) . . ?
 C117 N11 Mg2 131.5(4) . . ?
 C1C N11 Mg2 129.2(4) . . ?
 C114 N12 Mg2 110.34(9) . . ?
 C114 N12 C129 118.83(12) . . ?
 C129 N12 Mg2 129.95(10) . . ?
 N7 C71 Cu2 123.09(10) . . ?
 N7 C71 N8 116.41(12) . . ?
 N8 C71 Cu2 120.49(11) . . ?
 N8 C72 H72A 109.7 . . ?
 N8 C72 H72B 109.7 . . ?
 N8 C72 C73 109.91(13) . . ?
 H72A C72 H72B 108.2 . . ?
 C73 C72 H72A 109.7 . . ?
 C73 C72 H72B 109.7 . . ?
 C72 C73 H73A 109.8 . . ?
 C72 C73 H73B 109.8 . . ?
 C72 C73 C74 109.30(15) . . ?
 H73A C73 H73B 108.3 . . ?
 C74 C73 H73A 109.8 . . ?
 C74 C73 H73B 109.8 . . ?
 N7 C74 C73 110.28(14) . . ?
 N7 C74 H74A 109.6 . . ?
 N7 C74 H74B 109.6 . . ?
 C73 C74 H74A 109.6 . . ?
 C73 C74 H74B 109.6 . . ?
 H74A C74 H74B 108.1 . . ?
 C76 C75 N8 118.12(14) . . ?
 C80 C75 N8 119.08(14) . . ?
 C80 C75 C76 122.64(15) . . ?
 C75 C76 C81 121.58(15) . . ?
 C77 C76 C75 117.20(16) . . ?
 C77 C76 C81 121.17(16) . . ?
 C76 C77 H77 119.4 . . ?
 C78 C77 C76 121.24(16) . . ?
 C78 C77 H77 119.4 . . ?
 C77 C78 H78 119.7 . . ?
 C77 C78 C79 120.51(16) . . ?
 C79 C78 H78 119.7 . . ?
 C78 C79 H79 119.5 . . ?
 C78 C79 C80 120.99(17) . . ?
 C80 C79 H79 119.5 . . ?
 C75 C80 C84 122.46(15) . . ?
 C79 C80 C75 117.42(15) . . ?
 C79 C80 C84 120.12(15) . . ?
 C76 C81 H81 108.0 . . ?
 C76 C81 C82 110.20(16) . . ?
 C76 C81 C83 112.77(18) . . ?
 C82 C81 H81 108.0 . . ?
 C82 C81 C83 109.76(18) . . ?
 C83 C81 H81 108.0 . . ?
 C81 C82 H82A 109.5 . . ?
 C81 C82 H82B 109.5 . . ?
 C81 C82 H82C 109.5 . . ?
 H82A C82 H82B 109.5 . . ?
 H82A C82 H82C 109.5 . . ?
 H82B C82 H82C 109.5 . . ?
 C81 C83 H83A 109.5 . . ?
 C81 C83 H83B 109.5 . . ?
 C81 C83 H83C 109.5 . . ?
 H83A C83 H83B 109.5 . . ?
 H83A C83 H83C 109.5 . . ?
 H83B C83 H83C 109.5 . . ?
 C80 C84 H84 107.4 . . ?
 C80 C84 C85 110.97(16) . . ?
 C80 C84 C86 111.86(16) . . ?
 C85 C84 H84 107.4 . . ?
 C85 C84 C86 111.64(18) . . ?
 C86 C84 H84 107.4 . . ?
 C84 C85 H85A 109.5 . . ?
 C84 C85 H85B 109.5 . . ?
 C84 C85 H85C 109.5 . . ?
 H85A C85 H85B 109.5 . . ?
 H85A C85 H85C 109.5 . . ?
 H85B C85 H85C 109.5 . . ?
 C84 C86 H86A 109.5 . . ?
 C84 C86 H86B 109.5 . . ?
 C84 C86 H86C 109.5 . . ?
 H86A C86 H86B 109.5 . . ?
 H86A C86 H86C 109.5 . . ?
 H86B C86 H86C 109.5 . . ?
 C88 C87 N7 118.77(13) . . ?
 C88 C87 C92 122.47(14) . . ?
 C92 C87 N7 118.57(13) . . ?
 C87 C88 C93 122.21(14) . . ?
 C89 C88 C87 117.70(15) . . ?
 C89 C88 C93 120.06(15) . . ?
 C88 C89 H89 119.6 . . ?
 C90 C89 C88 120.85(16) . . ?
 C90 C89 H89 119.6 . . ?
 C89 C90 H90 119.8 . . ?
 C89 C90 C91 120.49(16) . . ?
 C91 C90 H90 119.8 . . ?
 C90 C91 H91 119.5 . . ?
 C90 C91 C92 120.96(16) . . ?
 C92 C91 H91 119.5 . . ?
 C87 C92 C96 121.92(14) . . ?
 C91 C92 C87 117.52(14) . . ?
 C91 C92 C96 120.55(14) . . ?
 C88 C93 H93 107.7 . . ?
 C88 C93 C94 109.86(15) . . ?
 C88 C93 C95 111.83(15) . . ?
 C94 C93 H93 107.7 . . ?
 C94 C93 C95 111.78(17) . . ?
 C95 C93 H93 107.7 . . ?
 C93 C94 H94A 109.5 . . ?
 C93 C94 H94B 109.5 . . ?
 C93 C94 H94C 109.5 . . ?
 H94A C94 H94B 109.5 . . ?
 H94A C94 H94C 109.5 . . ?
 H94B C94 H94C 109.5 . . ?
 C93 C95 H95A 109.5 . . ?
 C93 C95 H95B 109.5 . . ?
 C93 C95 H95C 109.5 . . ?
 H95A C95 H95B 109.5 . . ?
 H95A C95 H95C 109.5 . . ?
 H95B C95 H95C 109.5 . . ?
 C92 C96 H96 107.4 . . ?
 C92 C96 C97 110.41(14) . . ?
 C92 C96 C98 113.21(17) . . ?
 C97 C96 H96 107.4 . . ?
 C98 C96 H96 107.4 . . ?
 C98 C96 C97 110.83(19) . . ?
 C96 C97 H97A 109.5 . . ?
 C96 C97 H97B 109.5 . . ?
 C96 C97 H97C 109.5 . . ?
 H97A C97 H97B 109.5 . . ?
 H97A C97 H97C 109.5 . . ?
 H97B C97 H97C 109.5 . . ?
 C96 C98 H98A 109.5 . . ?
 C96 C98 H98B 109.5 . . ?
 C96 C98 H98C 109.5 . . ?
 H98A C98 H98B 109.5 . . ?
 H98A C98 H98C 109.5 . . ?
 H98B C98 H98C 109.5 . . ?
 N9 C99 Cu2 124.18(10) . . ?
 N9 C99 N10 111.27(12) . . ?
 N10 C99 Cu2 124.55(9) . . ?
 N9 C106 H106 108.1 . . ?
 N9 C106 C107 111.63(13) . . ?
 N9 C106 C111 112.42(12) . . ?
 C107 C106 H106 108.1 . . ?
 C111 C106 H106 108.1 . . ?
 C111 C106 C107 108.44(12) . . ?
 C106 C107 H10A 109.2 . . ?
 C106 C107 H10B 109.2 . . ?
 H10A C107 H10B 107.9 . . ?
 C108 C107 C106 112.16(12) . . ?
 C108 C107 H10A 109.2 . . ?
 C108 C107 H10B 109.2 . . ?
 C107 C108 H10C 109.4 . . ?
 C107 C108 H10D 109.4 . . ?
 C107 C108 C109 111.26(15) . . ?
 H10C C108 H10D 108.0 . . ?
 C109 C108 H10C 109.4 . . ?
 C109 C108 H10D 109.4 . . ?
 C108 C109 H10E 109.6 . . ?
 C108 C109 H10F 109.6 . . ?
 H10E C109 H10F 108.1 . . ?
 C110 C109 C108 110.16(12) . . ?
 C110 C109 H10E 109.6 . . ?
 C110 C109 H10F 109.6 . . ?
 C109 C110 H11B 109.4 . . ?
 C109 C110 H11C 109.4 . . ?
 C109 C110 C111 111.38(13) . . ?
 H11B C110 H11C 108.0 . . ?
 C111 C110 H11B 109.4 . . ?
 C111 C110 H11C 109.4 . . ?
 C106 C111 H11D 108.9 . . ?
 C106 C111 H11E 108.9 . . ?
 C110 C111 C106 113.16(13) . . ?
 C110 C111 H11D 108.9 . . ?
 C110 C111 H11E 108.9 . . ?
 H11D C111 H11E 107.8 . . ?
 N11 C112 C113 124.42(13) . . ?
 N11 C112 C115 120.59(13) . . ?
 C113 C112 C115 114.99(13) . . ?
 C112 C113 H113 115.1 . . ?
 C112 C113 C114 129.88(13) . . ?
 C114 C113 H113 115.1 . . ?
 N12 C114 C113 123.61(13) . . ?
 N12 C114 C116 121.05(13) . . ?
 C113 C114 C116 115.33(12) . . ?
 C112 C115 H11F 109.5 . . ?
 C112 C115 H11G 109.5 . . ?
 C112 C115 H11H 109.5 . . ?
 H11F C115 H11G 109.5 . . ?
 H11F C115 H11H 109.5 . . ?
 H11G C115 H11H 109.5 . . ?
 C114 C116 H11I 109.5 . . ?
 C114 C116 H11J 109.5 . . ?
 C114 C116 H11K 109.5 . . ?
 H11I C116 H11J 109.5 . . ?
 H11I C116 H11K 109.5 . . ?
 H11J C116 H11K 109.5 . . ?
 C130 C129 N12 120.94(13) . . ?
 C130 C129 C134 120.25(15) . . ?
 C134 C129 N12 118.75(15) . . ?
 C129 C130 C131 118.92(16) . . ?
 C129 C130 C135 122.51(13) . . ?
 C131 C130 C135 118.54(15) . . ?
 C130 C131 H131 119.5 . . ?
 C132 C131 C130 121.10(19) . . ?
 C132 C131 H131 119.4 . . ?
 C131 C132 H132 120.2 . . ?
 C133 C132 C131 119.51(18) . . ?
 C133 C132 H132 120.2 . . ?
 C132 C133 H133 119.0 . . ?
 C132 C133 C134 121.96(19) . . ?
 C134 C133 H133 119.0 . . ?
 C129 C134 C138 122.51(17) . . ?
 C133 C134 C129 118.26(19) . . ?
 C133 C134 C138 119.23(18) . . ?
 C130 C135 H135 107.7 . . ?
 C130 C135 C136 110.84(14) . . ?
 C130 C135 C137 112.08(14) . . ?
 C136 C135 H135 107.7 . . ?
 C137 C135 H135 107.7 . . ?
 C137 C135 C136 110.57(17) . . ?
 C135 C136 H13G 109.5 . . ?
 C135 C136 H13H 109.5 . . ?
 C135 C136 H13I 109.5 . . ?
 H13G C136 H13H 109.5 . . ?
 H13G C136 H13I 109.5 . . ?
 H13H C136 H13I 109.5 . . ?
 C135 C137 H13J 109.5 . . ?
 C135 C137 H13K 109.5 . . ?
 C135 C137 H13L 109.5 . . ?
 H13J C137 H13K 109.5 . . ?
 H13J C137 H13L 109.5 . . ?
 H13K C137 H13L 109.5 . . ?
 C134 C138 H138 108.0 . . ?
 C134 C138 C139 112.7(2) . . ?
 C134 C138 C140 110.7(2) . . ?
 C139 C138 H138 108.0 . . ?
 C140 C138 H138 108.0 . . ?
 C140 C138 C139 109.5(2) . . ?
 C138 C139 H13M 109.5 . . ?
 C138 C139 H13N 109.5 . . ?
 C138 C139 H13O 109.5 . . ?
 H13M C139 H13N 109.5 . . ?
 H13M C139 H13O 109.5 . . ?
 H13N C139 H13O 109.5 . . ?
 C138 C140 H14A 109.5 . . ?
 C138 C140 H14B 109.5 . . ?
 C138 C140 H14C 109.5 . . ?
 H14A C140 H14B 109.5 . . ?
 H14A C140 H14C 109.5 . . ?
 H14B C140 H14C 109.5 . . ?
 N10 C100 H100 107.9 . . ?
 N10 C100 C101 115.0(8) . . ?
 N10 C100 C105 109.3(6) . . ?
 C101 C100 H100 107.9 . . ?
 C101 C100 C105 108.7(6) . . ?
 C105 C100 H100 107.9 . . ?
 C100 C101 H10G 108.9 . . ?
 C100 C101 H10H 108.9 . . ?
 H10G C101 H10H 107.7 . . ?
 C102 C101 C100 113.5(8) . . ?
 C102 C101 H10G 108.9 . . ?
 C102 C101 H10H 108.9 . . ?
 C101 C102 H10I 109.6 . . ?
 C101 C102 H10J 109.6 . . ?
 C101 C102 C103 110.2(6) . . ?
 H10I C102 H10J 108.1 . . ?
 C103 C102 H10I 109.6 . . ?
 C103 C102 H10J 109.6 . . ?
 C102 C103 H10K 109.3 . . ?
 C102 C103 H10L 109.3 . . ?
 H10K C103 H10L 108.0 . . ?
 C104 C103 C102 111.4(5) . . ?
 C104 C103 H10K 109.3 . . ?
 C104 C103 H10L 109.3 . . ?
 C103 C104 H10M 109.5 . . ?
 C103 C104 H10N 109.5 . . ?
 C103 C104 C105 110.7(5) . . ?
 H10M C104 H10N 108.1 . . ?
 C105 C104 H10M 109.5 . . ?
 C105 C104 H10N 109.5 . . ?
 C100 C105 H10O 108.9 . . ?
 C100 C105 H10P 108.9 . . ?
 C104 C105 C100 113.3(7) . . ?
 C104 C105 H10O 108.9 . . ?
 C104 C105 H10P 108.9 . . ?
 H10O C105 H10P 107.7 . . ?
 C122 C117 N11 117.8(4) . . ?
 C122 C117 C118 120.0 . . ?
 C118 C117 N11 122.2(4) . . ?
 C117 C122 C121 120.0 . . ?
 C117 C122 C126 119.7(5) . . ?
 C121 C122 C126 119.6(5) . . ?
 C122 C121 H121 120.0 . . ?
 C120 C121 C122 120.0 . . ?
 C120 C121 H121 120.0 . . ?
 C121 C120 H120 120.0 . . ?
 C121 C120 C119 120.0 . . ?
 C119 C120 H120 120.0 . . ?
 C120 C119 H119 120.0 . . ?
 C120 C119 C118 120.0 . . ?
 C118 C119 H119 120.0 . . ?
 C117 C118 C123 122.9(5) . . ?
 C119 C118 C117 120.0 . . ?
 C119 C118 C123 117.0(5) . . ?
 C118 C123 H123 106.7 . . ?
 C118 C123 C124 111.2(6) . . ?
 C118 C123 C125 115.5(6) . . ?
 C124 C123 H123 106.7 . . ?
 C124 C123 C125 109.5(6) . . ?
 C125 C123 H123 106.7 . . ?
 C123 C124 H12G 109.5 . . ?
 C123 C124 H12H 109.5 . . ?
 C123 C124 H12I 109.5 . . ?
 H12G C124 H12H 109.5 . . ?
 H12G C124 H12I 109.5 . . ?
 H12H C124 H12I 109.5 . . ?
 C123 C125 H12J 109.5 . . ?
 C123 C125 H12K 109.5 . . ?
 C123 C125 H12L 109.5 . . ?
 H12J C125 H12K 109.5 . . ?
 H12J C125 H12L 109.5 . . ?
 H12K C125 H12L 109.5 . . ?
 C122 C126 H126 107.4 . . ?
 C122 C126 C127 110.6(6) . . ?
 C122 C126 C128 111.8(7) . . ?
 C127 C126 H126 107.4 . . ?
 C128 C126 H126 107.4 . . ?
 C128 C126 C127 111.9(7) . . ?
 C126 C127 H12M 109.5 . . ?
 C126 C127 H12N 109.5 . . ?
 C126 C127 H12O 109.5 . . ?
 H12M C127 H12N 109.5 . . ?
 H12M C127 H12O 109.5 . . ?
 H12N C127 H12O 109.5 . . ?
 C126 C128 H12P 109.5 . . ?
 C126 C128 H12Q 109.5 . . ?
 C126 C128 H12R 109.5 . . ?
 H12P C128 H12Q 109.5 . . ?
 H12P C128 H12R 109.5 . . ?
 H12Q C128 H12R 109.5 . . ?
 C1B C1A H1A 107.1 . . ?
 C1B C1A C141 108.6(7) . . ?
 C1H C1A H1A 107.1 . . ?
 C1H C1A C1B 110.1(7) . . ?
 C1H C1A C141 116.4(6) . . ?
 C141 C1A H1A 107.1 . . ?
 C1A C1B H1BA 109.5 . . ?
 C1A C1B H1BB 109.5 . . ?
 C1A C1B H1BC 109.5 . . ?
 H1BA C1B H1BB 109.5 . . ?
 H1BA C1B H1BC 109.5 . . ?
 H1BB C1B H1BC 109.5 . . ?
 C1H C1C N11 124.1(4) . . ?
 C1H C1C C1D 120.0 . . ?
 C1D C1C N11 115.5(4) . . ?
 C1C C1H C1A 126.0(6) . . ?
 C1C C1H C1G 120.0 . . ?
 C1G C1H C1A 113.9(6) . . ?
 C1H C1G H1G 120.0 . . ?
 C1H C1G C1F 120.0 . . ?
 C1F C1G H1G 120.0 . . ?
 C1G C1F H1F 120.0 . . ?
 C1E C1F C1G 120.0 . . ?
 C1E C1F H1F 120.0 . . ?
 C1F C1E H1E 120.0 . . ?
 C1D C1E C1F 120.0 . . ?
 C1D C1E H1E 120.0 . . ?
 C1C C1D C1I 120.1(5) . . ?
 C1E C1D C1C 120.0 . . ?
 C1E C1D C1I 119.8(5) . . ?
 C1D C1I H1I 107.9 . . ?
 C1D C1I C1J 110.6(6) . . ?
 C1D C1I C1K 112.7(6) . . ?
 C1J C1I H1I 107.9 . . ?
 C1J C1I C1K 109.8(7) . . ?
 C1K C1I H1I 107.9 . . ?
 C1I C1J H1JA 109.5 . . ?
 C1I C1J H1JB 109.5 . . ?
 C1I C1J H1JC 109.5 . . ?
 H1JA C1J H1JB 109.5 . . ?
 H1JA C1J H1JC 109.5 . . ?
 H1JB C1J H1JC 109.5 . . ?
 C1I C1K H1KA 109.5 . . ?
 C1I C1K H1KB 109.5 . . ?
 C1I C1K H1KC 109.5 . . ?
 H1KA C1K H1KB 109.5 . . ?
 H1KA C1K H1KC 109.5 . . ?
 H1KB C1K H1KC 109.5 . . ?
 H1LA C1L H1LB 108.0 . . ?
 C1M C1L H1LA 109.5 . . ?
 C1M C1L H1LB 109.5 . . ?
 C142 C1L H1LA 109.5 . . ?
 C142 C1L H1LB 109.5 . . ?
 C142 C1L C1M 110.9(5) . . ?
 C1L C1M H1MA 109.3 . . ?
 C1L C1M H1MB 109.3 . . ?
 C1L C1M C1N 111.6(9) . . ?
 H1MA C1M H1MB 108.0 . . ?
 C1N C1M H1MA 109.3 . . ?
 C1N C1M H1MB 109.3 . . ?
 N10 C1N C1M 107.8(8) . . ?
 N10 C1N H1N 108.7 . . ?
 N10 C1N C1P 113.2(6) . . ?
 C1M C1N H1N 108.7 . . ?
 C1M C1N C1P 109.6(7) . . ?
 C1P C1N H1N 108.7 . . ?
 H1OA C1O H1OB 108.0 . . ?
 C1P C1O H1OA 109.4 . . ?
 C1P C1O H1OB 109.4 . . ?
 C1P C1O C142 111.2(5) . . ?
 C142 C1O H1OA 109.4 . . ?
 C142 C1O H1OB 109.4 . . ?
 C1N C1P H1PA 109.2 . . ?
 C1N C1P H1PB 109.2 . . ?
 C1O C1P C1N 112.1(8) . . ?
 C1O C1P H1PA 109.2 . . ?
 C1O C1P H1PB 109.2 . . ?
 H1PA C1P H1PB 107.9 . . ?
 C1A C141 H14D 109.5 . . ?
 C1A C141 H14E 109.5 . . ?
 C1A C141 H14F 109.5 . . ?
 H14D C141 H14E 109.5 . . ?
 H14D C141 H14F 109.5 . . ?
 H14E C141 H14F 109.5 . . ?
 C1L C142 H14G 109.4 . . ?
 C1L C142 H14H 109.4 . . ?
 C1O C142 C1L 111.2(5) . . ?
 C1O C142 H14G 109.4 . . ?
 C1O C142 H14H 109.4 . . ?
 H14G C142 H14H 108.0 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Mg1 N3 C29 Cu1 177.52(8) . . . . ?
 Mg1 N3 C29 N4 -0.60(11) . . . . ?
 Mg1 N3 C36 C37 61.3(2) . . . . ?
 Mg1 N3 C36 C41 -61.0(2) . . . . ?
 Mg1 N4 C29 Cu1 -177.42(8) . . . . ?
 Mg1 N4 C29 N3 0.61(11) . . . . ?
 Mg1 N4 C30 C31 61.7(2) . . . . ?
 Mg1 N4 C30 C35 -59.8(2) . . . . ?
 Mg1 N5 C42 C43 24.14(17) . . . . ?
 Mg1 N5 C42 C45 -154.74(11) . . . . ?
 Mg1 N5 C47 C48 66.83(16) . . . . ?
 Mg1 N5 C47 C52 -110.38(13) . . . . ?
 Mg1 N6 C44 C43 -25.50(18) . . . . ?
 Mg1 N6 C44 C46 153.01(13) . . . . ?
 Mg1 N6 C59 C60 116.16(14) . . . . ?
 Mg1 N6 C59 C64 -61.56(18) . . . . ?
 N1 C17 C18 C19 174.55(14) . . . . ?
 N1 C17 C18 C23 -5.6(2) . . . . ?
 N1 C17 C22 C21 -175.01(14) . . . . ?
 N1 C17 C22 C26 7.2(4) . . . . ?
 N1 C17 C22 C26A 0.3(4) . . . . ?
 N2 C5 C6 C7 177.39(13) . . . . ?
 N2 C5 C6 C11 -3.4(2) . . . . ?
 N2 C5 C10 C9 -176.72(13) . . . . ?
 N2 C5 C10 C14 4.0(2) . . . . ?
 N2 C2 C3 C4 43.8(4) . . . . ?
 N2 C2A C3A C4A -45.2(6) . . . . ?
 N3 C36 C37 C38 -69.39(16) . . . . ?
 N3 C36 C41 C40 68.77(16) . . . . ?
 N4 C30 C31 C32 -67.97(18) . . . . ?
 N4 C30 C35 C34 67.88(18) . . . . ?
 N5 C42 C43 C44 15.6(3) . . . . ?
 N5 C47 C48 C49 -179.94(13) . . . . ?
 N5 C47 C48 C53 2.2(2) . . . . ?
 N5 C47 C52 C51 -179.02(14) . . . . ?
 N5 C47 C52 C56 1.8(2) . . . . ?
 N6 C59 C60 C61 179.49(16) . . . . ?
 N6 C59 C60 C65 5.4(3) . . . . ?
 N6 C59 C60 C65A -15.3(5) . . . . ?
 N6 C59 C64 C63 179.79(14) . . . . ?
 N6 C59 C64 C68 0.3(2) . . . . ?
 C1 N1 C17 C18 92.2(2) . . . . ?
 C1 N1 C17 C22 -92.8(2) . . . . ?
 C1 N1 C4 C3 25.3(4) . . . . ?
 C1 N1 C4A C3A -12.7(6) . . . . ?
 C1 N2 C5 C6 96.52(19) . . . . ?
 C1 N2 C5 C10 -87.8(2) . . . . ?
 C1 N2 C2 C3 -16.5(4) . . . . ?
 C1 N2 C2A C3A 15.0(6) . . . . ?
 C5 N2 C1 Cu1 -3.6(2) . . . . ?
 C5 N2 C1 N1 175.68(17) . . . . ?
 C5 N2 C2 C3 157.8(2) . . . . ?
 C5 N2 C2A C3A -144.0(4) . . . . ?
 C5 C6 C7 C8 -1.6(2) . . . . ?
 C5 C6 C11 C12 -96.0(9) . . . . ?
 C5 C6 C11 C13 145.0(2) . . . . ?
 C5 C6 C11 C12A -104.6(15) . . . . ?
 C5 C6 C11 C13A 111.2(5) . . . . ?
 C5 C10 C14 C15 117.64(19) . . . . ?
 C5 C10 C14 C16 -117.90(18) . . . . ?
 C6 C5 C10 C9 -1.2(2) . . . . ?
 C6 C5 C10 C14 179.53(14) . . . . ?
 C6 C7 C8 C9 0.8(2) . . . . ?
 C7 C6 C11 C12 83.2(9) . . . . ?
 C7 C6 C11 C13 -35.9(3) . . . . ?
 C7 C6 C11 C12A 74.6(15) . . . . ?
 C7 C6 C11 C13A -69.6(5) . . . . ?
 C7 C8 C9 C10 -0.1(2) . . . . ?
 C8 C9 C10 C5 0.2(2) . . . . ?
 C8 C9 C10 C14 179.57(14) . . . . ?
 C9 C10 C14 C15 -61.7(2) . . . . ?
 C9 C10 C14 C16 62.8(2) . . . . ?
 C10 C5 C6 C7 1.8(2) . . . . ?
 C10 C5 C6 C11 -178.98(14) . . . . ?
 C11 C6 C7 C8 179.17(15) . . . . ?
 C17 N1 C1 Cu1 -0.6(3) . . . . ?
 C17 N1 C1 N2 -179.84(17) . . . . ?
 C17 N1 C4 C3 -149.4(3) . . . . ?
 C17 N1 C4A C3A 149.7(4) . . . . ?
 C17 C18 C19 C20 0.1(2) . . . . ?
 C17 C18 C23 C24 138.0(3) . . . . ?
 C17 C18 C23 C25 -108.6(7) . . . . ?
 C17 C18 C23 C24A 101.2(3) . . . . ?
 C17 C18 C23 C25A -116.8(11) . . . . ?
 C17 C22 C26 C27 -106.8(4) . . . . ?
 C17 C22 C26 C28 137.7(4) . . . . ?
 C17 C22 C26A C27A -112.1(7) . . . . ?
 C17 C22 C26A C28A 115.6(7) . . . . ?
 C18 C17 C22 C21 -0.2(2) . . . . ?
 C18 C17 C22 C26 -178.0(3) . . . . ?
 C18 C17 C22 C26A 175.2(4) . . . . ?
 C18 C19 C20 C21 0.5(3) . . . . ?
 C19 C18 C23 C24 -42.1(3) . . . . ?
 C19 C18 C23 C25 71.3(7) . . . . ?
 C19 C18 C23 C24A -78.9(3) . . . . ?
 C19 C18 C23 C25A 63.0(12) . . . . ?
 C19 C20 C21 C22 -1.0(3) . . . . ?
 C20 C21 C22 C17 0.8(3) . . . . ?
 C20 C21 C22 C26 178.8(3) . . . . ?
 C20 C21 C22 C26A -173.8(4) . . . . ?
 C21 C22 C26 C27 75.4(4) . . . . ?
 C21 C22 C26 C28 -40.1(6) . . . . ?
 C21 C22 C26A C27A 62.7(8) . . . . ?
 C21 C22 C26A C28A -69.6(8) . . . . ?
 C22 C17 C18 C19 -0.3(2) . . . . ?
 C22 C17 C18 C23 179.59(15) . . . . ?
 C23 C18 C19 C20 -179.75(16) . . . . ?
 C29 N3 C36 C37 -118.45(13) . . . . ?
 C29 N3 C36 C41 119.19(14) . . . . ?
 C29 N4 C30 C31 -118.98(14) . . . . ?
 C29 N4 C30 C35 119.54(14) . . . . ?
 C30 N4 C29 Cu1 2.95(18) . . . . ?
 C30 N4 C29 N3 -179.02(12) . . . . ?
 C30 C31 C32 C33 -56.14(19) . . . . ?
 C31 C30 C35 C34 -55.64(17) . . . . ?
 C31 C32 C33 C34 54.54(19) . . . . ?
 C32 C33 C34 C35 -54.57(19) . . . . ?
 C33 C34 C35 C30 56.72(19) . . . . ?
 C35 C30 C31 C32 55.33(18) . . . . ?
 C36 N3 C29 Cu1 -2.58(17) . . . . ?
 C36 N3 C29 N4 179.30(12) . . . . ?
 C36 C37 C38 C39 -56.49(17) . . . . ?
 C37 C36 C41 C40 -55.63(16) . . . . ?
 C37 C38 C39 C40 55.48(18) . . . . ?
 C38 C39 C40 C41 -55.79(19) . . . . ?
 C39 C40 C41 C36 57.27(17) . . . . ?
 C41 C36 C37 C38 55.18(16) . . . . ?
 C42 N5 C47 C48 -102.33(15) . . . . ?
 C42 N5 C47 C52 80.46(16) . . . . ?
 C42 C43 C44 N6 -14.5(3) . . . . ?
 C42 C43 C44 C46 166.91(16) . . . . ?
 C44 N6 C59 C60 -79.53(19) . . . . ?
 C44 N6 C59 C64 102.75(16) . . . . ?
 C45 C42 C43 C44 -165.50(15) . . . . ?
 C47 N5 C42 C43 -164.89(13) . . . . ?
 C47 N5 C42 C45 16.23(19) . . . . ?
 C47 C48 C49 C50 -0.1(2) . . . . ?
 C47 C48 C53 C54 -123.75(16) . . . . ?
 C47 C48 C53 C55 112.82(17) . . . . ?
 C47 C52 C56 C57 131.03(17) . . . . ?
 C47 C52 C56 C58 -105.1(2) . . . . ?
 C48 C47 C52 C51 3.7(2) . . . . ?
 C48 C47 C52 C56 -175.40(16) . . . . ?
 C48 C49 C50 C51 1.9(3) . . . . ?
 C49 C48 C53 C54 58.37(19) . . . . ?
 C49 C48 C53 C55 -65.1(2) . . . . ?
 C49 C50 C51 C52 -0.9(3) . . . . ?
 C50 C51 C52 C47 -1.9(3) . . . . ?
 C50 C51 C52 C56 177.24(19) . . . . ?
 C51 C52 C56 C57 -48.1(2) . . . . ?
 C51 C52 C56 C58 75.8(2) . . . . ?
 C52 C47 C48 C49 -2.8(2) . . . . ?
 C52 C47 C48 C53 179.35(14) . . . . ?
 C53 C48 C49 C50 177.91(16) . . . . ?
 C59 N6 C44 C43 167.39(14) . . . . ?
 C59 N6 C44 C46 -14.1(2) . . . . ?
 C59 C60 C61 C62 1.3(3) . . . . ?
 C59 C60 C65 C66 -120.1(5) . . . . ?
 C59 C60 C65 C67 118.4(6) . . . . ?
 C59 C60 C65A C66A -130.7(8) . . . . ?
 C59 C60 C65A C67A 103.3(8) . . . . ?
 C59 C64 C68 C69 119.33(16) . . . . ?
 C59 C64 C68 C70 -117.07(17) . . . . ?
 C60 C59 C64 C63 2.1(2) . . . . ?
 C60 C59 C64 C68 -177.43(15) . . . . ?
 C60 C61 C62 C63 0.9(3) . . . . ?
 C61 C60 C65 C66 65.9(5) . . . . ?
 C61 C60 C65 C67 -55.6(7) . . . . ?
 C61 C60 C65A C66A 34.7(10) . . . . ?
 C61 C60 C65A C67A -91.3(8) . . . . ?
 C61 C62 C63 C64 -1.6(3) . . . . ?
 C62 C63 C64 C59 0.1(3) . . . . ?
 C62 C63 C64 C68 179.66(16) . . . . ?
 C63 C64 C68 C69 -60.18(19) . . . . ?
 C63 C64 C68 C70 63.4(2) . . . . ?
 C64 C59 C60 C61 -2.8(3) . . . . ?
 C64 C59 C60 C65 -176.8(3) . . . . ?
 C64 C59 C60 C65A 162.4(4) . . . . ?
 C2 N2 C1 Cu1 170.4(2) . . . . ?
 C2 N2 C1 N1 -10.4(3) . . . . ?
 C2 N2 C5 C6 -78.4(2) . . . . ?
 C2 N2 C5 C10 97.3(2) . . . . ?
 C2 N2 C2A C3A 132.9(10) . . . . ?
 C2 C3 C4 N1 -49.9(4) . . . . ?
 C4 N1 C1 Cu1 -175.1(2) . . . . ?
 C4 N1 C1 N2 5.7(3) . . . . ?
 C4 N1 C17 C18 -93.0(2) . . . . ?
 C4 N1 C17 C22 82.0(3) . . . . ?
 C4 N1 C4A C3A -92.7(12) . . . . ?
 C26 C22 C26A C27A 93(3) . . . . ?
 C26 C22 C26A C28A -39(2) . . . . ?
 C65 C60 C61 C62 175.5(3) . . . . ?
 C65 C60 C65A C66A 135(3) . . . . ?
 C65 C60 C65A C67A 9(2) . . . . ?
 C2A N2 C1 Cu1 -162.1(3) . . . . ?
 C2A N2 C1 N1 17.2(3) . . . . ?
 C2A N2 C5 C6 -104.5(3) . . . . ?
 C2A N2 C5 C10 71.2(3) . . . . ?
 C2A N2 C2 C3 -94.1(8) . . . . ?
 C2A C3A C4A N1 41.8(6) . . . . ?
 C4A N1 C1 Cu1 159.9(3) . . . . ?
 C4A N1 C1 N2 -19.3(4) . . . . ?
 C4A N1 C17 C18 -71.7(3) . . . . ?
 C4A N1 C17 C22 103.3(3) . . . . ?
 C4A N1 C4 C3 139.7(14) . . . . ?
 C26A C22 C26 C27 -78(3) . . . . ?
 C26A C22 C26 C28 167(3) . . . . ?
 C65A C60 C61 C62 -164.5(5) . . . . ?
 C65A C60 C65 C66 -24(2) . . . . ?
 C65A C60 C65 C67 -145(3) . . . . ?
 Mg2 N9 C99 Cu2 179.93(9) . . . . ?
 Mg2 N9 C99 N10 0.12(11) . . . . ?
 Mg2 N9 C106 C107 57.3(2) . . . . ?
 Mg2 N9 C106 C111 -64.8(2) . . . . ?
 Mg2 N10 C99 Cu2 -179.93(8) . . . . ?
 Mg2 N10 C99 N9 -0.12(12) . . . . ?
 Mg2 N10 C100 C101 57.5(9) . . . . ?
 Mg2 N10 C100 C105 -65.0(10) . . . . ?
 Mg2 N10 C1N C1M 70.3(9) . . . . ?
 Mg2 N10 C1N C1P -51.1(13) . . . . ?
 Mg2 N11 C112 C113 26.5(2) . . . . ?
 Mg2 N11 C112 C115 -152.75(15) . . . . ?
 Mg2 N11 C117 C122 81.9(4) . . . . ?
 Mg2 N11 C117 C118 -100.0(5) . . . . ?
 Mg2 N11 C1C C1H 69.6(5) . . . . ?
 Mg2 N11 C1C C1D -118.1(3) . . . . ?
 Mg2 N12 C114 C113 -25.25(17) . . . . ?
 Mg2 N12 C114 C116 153.55(12) . . . . ?
 Mg2 N12 C129 C130 -63.6(2) . . . . ?
 Mg2 N12 C129 C134 113.49(17) . . . . ?
 N7 C87 C88 C89 176.11(14) . . . . ?
 N7 C87 C88 C93 -5.9(2) . . . . ?
 N7 C87 C92 C91 -176.63(14) . . . . ?
 N7 C87 C92 C96 4.8(2) . . . . ?
 N8 C72 C73 C74 51.90(19) . . . . ?
 N8 C75 C76 C77 175.19(13) . . . . ?
 N8 C75 C76 C81 -7.3(2) . . . . ?
 N8 C75 C80 C79 -175.18(13) . . . . ?
 N8 C75 C80 C84 5.8(2) . . . . ?
 N9 C106 C107 C108 -69.15(17) . . . . ?
 N9 C106 C111 C110 69.62(16) . . . . ?
 N10 C100 C101 C102 -68.2(9) . . . . ?
 N10 C100 C105 C104 72.1(9) . . . . ?
 N10 C1N C1P C1O 64.7(9) . . . . ?
 N11 C112 C113 C114 15.4(3) . . . . ?
 N11 C117 C122 C121 178.1(7) . . . . ?
 N11 C117 C122 C126 -11.8(6) . . . . ?
 N11 C117 C118 C119 -178.0(7) . . . . ?
 N11 C117 C118 C123 5.2(6) . . . . ?
 N11 C1C C1H C1A -11.8(7) . . . . ?
 N11 C1C C1H C1G 171.9(7) . . . . ?
 N11 C1C C1D C1E -172.6(6) . . . . ?
 N11 C1C C1D C1I 10.2(6) . . . . ?
 N12 C129 C130 C131 178.18(15) . . . . ?
 N12 C129 C130 C135 -3.9(2) . . . . ?
 N12 C129 C134 C133 -178.29(19) . . . . ?
 N12 C129 C134 C138 0.9(3) . . . . ?
 C71 N7 C74 C73 25.9(2) . . . . ?
 C71 N7 C87 C88 88.71(17) . . . . ?
 C71 N7 C87 C92 -96.14(16) . . . . ?
 C71 N8 C72 C73 -28.3(2) . . . . ?
 C71 N8 C75 C76 96.96(16) . . . . ?
 C71 N8 C75 C80 -87.48(16) . . . . ?
 C72 N8 C71 Cu2 -178.68(12) . . . . ?
 C72 N8 C71 N7 1.0(2) . . . . ?
 C72 N8 C75 C76 -85.48(16) . . . . ?
 C72 N8 C75 C80 90.08(16) . . . . ?
 C72 C73 C74 N7 -50.91(19) . . . . ?
 C74 N7 C71 Cu2 179.98(12) . . . . ?
 C74 N7 C71 N8 0.3(2) . . . . ?
 C74 N7 C87 C88 -88.34(17) . . . . ?
 C74 N7 C87 C92 86.81(17) . . . . ?
 C75 N8 C71 Cu2 -1.39(18) . . . . ?
 C75 N8 C71 N7 178.28(12) . . . . ?
 C75 N8 C72 C73 154.25(14) . . . . ?
 C75 C76 C77 C78 -0.1(2) . . . . ?
 C75 C76 C81 C82 -102.01(19) . . . . ?
 C75 C76 C81 C83 134.95(19) . . . . ?
 C75 C80 C84 C85 116.95(18) . . . . ?
 C75 C80 C84 C86 -117.65(19) . . . . ?
 C76 C75 C80 C79 0.2(2) . . . . ?
 C76 C75 C80 C84 -178.88(14) . . . . ?
 C76 C77 C78 C79 0.4(3) . . . . ?
 C77 C76 C81 C82 75.4(2) . . . . ?
 C77 C76 C81 C83 -47.7(2) . . . . ?
 C77 C78 C79 C80 -0.5(3) . . . . ?
 C78 C79 C80 C75 0.2(2) . . . . ?
 C78 C79 C80 C84 179.24(15) . . . . ?
 C79 C80 C84 C85 -62.1(2) . . . . ?
 C79 C80 C84 C86 63.3(2) . . . . ?
 C80 C75 C76 C77 -0.2(2) . . . . ?
 C80 C75 C76 C81 177.26(14) . . . . ?
 C81 C76 C77 C78 -177.57(15) . . . . ?
 C87 N7 C71 Cu2 3.27(18) . . . . ?
 C87 N7 C71 N8 -176.39(12) . . . . ?
 C87 N7 C74 C73 -157.22(14) . . . . ?
 C87 C88 C89 C90 -0.3(3) . . . . ?
 C87 C88 C93 C94 -113.09(19) . . . . ?
 C87 C88 C93 C95 122.17(18) . . . . ?
 C87 C92 C96 C97 102.1(2) . . . . ?
 C87 C92 C96 C98 -132.97(19) . . . . ?
 C88 C87 C92 C91 -1.7(2) . . . . ?
 C88 C87 C92 C96 179.74(15) . . . . ?
 C88 C89 C90 C91 0.1(3) . . . . ?
 C89 C88 C93 C94 64.9(2) . . . . ?
 C89 C88 C93 C95 -59.9(2) . . . . ?
 C89 C90 C91 C92 -0.6(3) . . . . ?
 C90 C91 C92 C87 1.4(2) . . . . ?
 C90 C91 C92 C96 179.97(16) . . . . ?
 C91 C92 C96 C97 -76.4(2) . . . . ?
 C91 C92 C96 C98 48.5(2) . . . . ?
 C92 C87 C88 C89 1.2(2) . . . . ?
 C92 C87 C88 C93 179.18(15) . . . . ?
 C93 C88 C89 C90 -178.39(16) . . . . ?
 C99 N9 C106 C107 -122.57(13) . . . . ?
 C99 N9 C106 C111 115.31(14) . . . . ?
 C99 N10 C100 C101 -112.3(7) . . . . ?
 C99 N10 C100 C105 125.2(6) . . . . ?
 C99 N10 C1N C1M -123.6(7) . . . . ?
 C99 N10 C1N C1P 114.9(7) . . . . ?
 C106 N9 C99 Cu2 -0.14(18) . . . . ?
 C106 N9 C99 N10 -179.95(12) . . . . ?
 C106 C107 C108 C109 -57.97(18) . . . . ?
 C107 C106 C111 C110 -54.28(16) . . . . ?
 C107 C108 C109 C110 56.54(18) . . . . ?
 C108 C109 C110 C111 -55.10(18) . . . . ?
 C109 C110 C111 C106 55.61(17) . . . . ?
 C111 C106 C107 C108 55.23(18) . . . . ?
 C112 N11 C117 C122 -87.6(4) . . . . ?
 C112 N11 C117 C118 90.4(5) . . . . ?
 C112 N11 C1C C1H -83.3(5) . . . . ?
 C112 N11 C1C C1D 89.0(4) . . . . ?
 C112 C113 C114 N12 -16.3(3) . . . . ?
 C112 C113 C114 C116 164.83(16) . . . . ?
 C114 N12 C129 C130 104.49(17) . . . . ?
 C114 N12 C129 C134 -78.4(2) . . . . ?
 C115 C112 C113 C114 -165.30(17) . . . . ?
 C129 N12 C114 C113 164.45(14) . . . . ?
 C129 N12 C114 C116 -16.7(2) . . . . ?
 C129 C130 C131 C132 -0.5(3) . . . . ?
 C129 C130 C135 C136 -107.81(19) . . . . ?
 C129 C130 C135 C137 128.12(18) . . . . ?
 C129 C134 C138 C139 110.7(2) . . . . ?
 C129 C134 C138 C140 -126.4(2) . . . . ?
 C130 C129 C134 C133 -1.2(3) . . . . ?
 C130 C129 C134 C138 178.1(2) . . . . ?
 C130 C131 C132 C133 -0.1(4) . . . . ?
 C131 C130 C135 C136 70.1(2) . . . . ?
 C131 C130 C135 C137 -53.9(2) . . . . ?
 C131 C132 C133 C134 0.0(4) . . . . ?
 C132 C133 C134 C129 0.6(4) . . . . ?
 C132 C133 C134 C138 -178.7(3) . . . . ?
 C133 C134 C138 C139 -70.1(3) . . . . ?
 C133 C134 C138 C140 52.8(3) . . . . ?
 C134 C129 C130 C131 1.1(3) . . . . ?
 C134 C129 C130 C135 179.07(17) . . . . ?
 C135 C130 C131 C132 -178.5(2) . . . . ?
 C100 N10 C99 Cu2 -5.8(5) . . . . ?
 C100 N10 C99 N9 174.0(4) . . . . ?
 C100 N10 C1N C1M -9(4) . . . . ?
 C100 N10 C1N C1P -130(5) . . . . ?
 C100 C101 C102 C103 -56.3(10) . . . . ?
 C101 C100 C105 C104 -54.1(9) . . . . ?
 C101 C102 C103 C104 55.4(9) . . . . ?
 C102 C103 C104 C105 -55.2(8) . . . . ?
 C103 C104 C105 C100 55.6(8) . . . . ?
 C105 C100 C101 C102 54.7(10) . . . . ?
 C117 N11 C112 C113 -161.7(3) . . . . ?
 C117 N11 C112 C115 19.0(4) . . . . ?
 C117 N11 C1C C1H 175(4) . . . . ?
 C117 N11 C1C C1D -12(3) . . . . ?
 C117 C122 C121 C120 0.0 . . . . ?
 C117 C122 C126 C127 133.1(6) . . . . ?
 C117 C122 C126 C128 -101.5(8) . . . . ?
 C117 C118 C123 C124 -87.2(7) . . . . ?
 C117 C118 C123 C125 147.1(5) . . . . ?
 C122 C117 C118 C119 0.0 . . . . ?
 C122 C117 C118 C123 -176.8(6) . . . . ?
 C122 C121 C120 C119 0.0 . . . . ?
 C121 C122 C126 C127 -56.7(9) . . . . ?
 C121 C122 C126 C128 68.7(8) . . . . ?
 C121 C120 C119 C118 0.0 . . . . ?
 C120 C119 C118 C117 0.0 . . . . ?
 C120 C119 C118 C123 176.9(6) . . . . ?
 C119 C118 C123 C124 95.9(7) . . . . ?
 C119 C118 C123 C125 -29.7(8) . . . . ?
 C118 C117 C122 C121 0.0 . . . . ?
 C118 C117 C122 C126 170.1(7) . . . . ?
 C126 C122 C121 C120 -170.1(7) . . . . ?
 C1A C1H C1G C1F -176.7(7) . . . . ?
 C1B C1A C1H C1C -106.6(8) . . . . ?
 C1B C1A C1H C1G 69.9(8) . . . . ?
 C1C N11 C112 C113 -175.4(3) . . . . ?
 C1C N11 C112 C115 5.3(4) . . . . ?
 C1C N11 C117 C122 -3(3) . . . . ?
 C1C N11 C117 C118 175(4) . . . . ?
 C1C C1H C1G C1F 0.0 . . . . ?
 C1C C1D C1I C1J -94.0(7) . . . . ?
 C1C C1D C1I C1K 142.8(5) . . . . ?
 C1H C1C C1D C1E 0.0 . . . . ?
 C1H C1C C1D C1I -177.2(6) . . . . ?
 C1H C1G C1F C1E 0.0 . . . . ?
 C1G C1F C1E C1D 0.0 . . . . ?
 C1F C1E C1D C1C 0.0 . . . . ?
 C1F C1E C1D C1I 177.2(7) . . . . ?
 C1E C1D C1I C1J 88.8(7) . . . . ?
 C1E C1D C1I C1K -34.5(9) . . . . ?
 C1D C1C C1H C1A 176.3(7) . . . . ?
 C1D C1C C1H C1G 0.0 . . . . ?
 C1L C1M C1N N10 -67.5(9) . . . . ?
 C1L C1M C1N C1P 56.2(10) . . . . ?
 C1M C1L C142 C1O 55.4(9) . . . . ?
 C1M C1N C1P C1O -55.7(9) . . . . ?
 C1N N10 C99 Cu2 7.3(4) . . . . ?
 C1N N10 C99 N9 -172.9(4) . . . . ?
 C1N N10 C100 C101 176(5) . . . . ?
 C1N N10 C100 C105 53(4) . . . . ?
 C1P C1O C142 C1L -54.8(9) . . . . ?
 C141 C1A C1H C1C 129.3(7) . . . . ?
 C141 C1A C1H C1G -54.2(10) . . . . ?
 C142 C1L C1M C1N -56.7(9) . . . . ?
 C142 C1O C1P C1N 55.6(8) . . . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 -0.090 -0.102 0.274 319.5 49.3 '1 hexane'
 2 0.090 0.102 0.726 319.5 49.7 '1 hexane'
 3 -0.156 0.442 0.282 262.4 49.3 '1 hexane'
 4 0.156 0.558 0.718 262.4 49.8 '1 hexane'

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
#===end
data_s24djl03
_audit_creation_date               2024-03-12
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2019/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C35 H45 Cu Fe N2 O2'
_chemical_formula_sum              'C35 H45 Cu Fe N2 O2'
_chemical_formula_weight           645.12
_chemical_absolute_configuration   ?
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cu' 'Cu' -1.9646 0.5888
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe' 'Fe' -1.1336 3.1974
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             4
_space_group_name_H-M_alt          'P 1 21 1'
_space_group_name_Hall             'P 2yb'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'

_cell_length_a                     8.76740(10)
_cell_length_b                     16.9267(2)
_cell_length_c                     11.1096(2)
_cell_angle_alpha                  90
_cell_angle_beta                   99.9920(10)
_cell_angle_gamma                  90
_cell_volume                       1623.69(4)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9346
_cell_measurement_temperature      150.00(10)
_cell_measurement_theta_max        72.6300
_cell_measurement_theta_min        4.0380
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      4.631
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.88838
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              yellow
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.320
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               680
_exptl_crystal_size_max            0.195
_exptl_crystal_size_mid            0.154
_exptl_crystal_size_min            0.126
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0248
_diffrn_reflns_av_unetI/netI       0.0285
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.995
_diffrn_reflns_limit_h_max         10
_diffrn_reflns_limit_h_min         -9
_diffrn_reflns_limit_k_max         20
_diffrn_reflns_limit_k_min         -20
_diffrn_reflns_limit_l_max         13
_diffrn_reflns_limit_l_min         -13
_diffrn_reflns_number              13060
_diffrn_reflns_point_group_measured_fraction_full  0.914
_diffrn_reflns_point_group_measured_fraction_max  0.906
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           72.851
_diffrn_reflns_theta_min           4.040
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        150.00(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   8.1150
_diffrn_detector_type              EosS2
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.995
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.760
_reflns_Friedel_fraction_full      0.821
_reflns_Friedel_fraction_max       0.811
_reflns_number_gt                  5757
_reflns_number_total               5862
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.616
_refine_diff_density_min           -0.292
_refine_diff_density_rms           0.046
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack     -0.001(3)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.037
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       387
_refine_ls_number_reflns           5862
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0311
_refine_ls_R_factor_gt             0.0305
_refine_ls_restrained_S_all        1.037
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0443P)²+0.5564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0786
_refine_ls_wR_factor_ref           0.0792
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1.001(3)
 -0.001(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Cu1: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01 within 2A
4.a Ternary CH refined with riding coordinates:
 C11(H11), C23(H23), C26(H26)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C19(H19), C20(H20), C21(H21), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35)
4.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Cu1 Cu 0.31203(5) 0.45979(2) 0.72081(4) 0.02183(12) Uani 1 1 d . . . . .
 Fe1 Fe 0.18372(5) 0.34797(3) 0.78371(4) 0.02403(13) Uani 1 1 d . . . . .
 O1 O 0.2035(6) 0.2959(2) 0.5396(3) 0.0780(13) Uani 1 1 d . . . . .
 O2 O -0.0556(3) 0.4636(2) 0.7013(3) 0.0492(7) Uani 1 1 d . . . . .
 N1 N 0.4605(3) 0.55858(14) 0.5660(2) 0.0181(4) Uani 1 1 d . . . . .
 N2 N 0.5051(3) 0.59743(14) 0.7667(2) 0.0176(4) Uani 1 1 d . . . . .
 C1 C 0.4364(3) 0.54719(16) 0.6801(2) 0.0169(5) Uani 1 1 d . . . . .
 C2 C 0.5611(3) 0.62020(18) 0.5276(3) 0.0222(5) Uani 1 1 d . . . . .
 H2A H 0.497415 0.665974 0.493786 0.027 Uiso 1 1 calc R U . . .
 H2B H 0.614359 0.599153 0.462778 0.027 Uiso 1 1 calc R U . . .
 C3 C 0.6800(3) 0.64643(19) 0.6359(3) 0.0240(6) Uani 1 1 d . . . . .
 H3A H 0.757096 0.603944 0.659088 0.029 Uiso 1 1 calc R U . . .
 H3B H 0.735125 0.693854 0.613764 0.029 Uiso 1 1 calc R U . . .
 C4 C 0.6000(3) 0.66517(18) 0.7425(3) 0.0228(6) Uani 1 1 d . . . . .
 H4A H 0.678196 0.676823 0.815938 0.027 Uiso 1 1 calc R U . . .
 H4B H 0.533542 0.712387 0.723499 0.027 Uiso 1 1 calc R U . . .
 C5 C 0.3810(4) 0.50793(18) 0.4706(2) 0.0215(6) Uani 1 1 d . . . . .
 C6 C 0.2316(4) 0.5287(2) 0.4135(3) 0.0272(6) Uani 1 1 d . . . . .
 C7 C 0.1556(4) 0.4772(2) 0.3244(3) 0.0365(8) Uani 1 1 d . . . . .
 H7 H 0.052650 0.488640 0.285777 0.044 Uiso 1 1 calc R U . . .
 C8 C 0.2280(5) 0.4099(2) 0.2917(3) 0.0409(9) Uani 1 1 d . . . . .
 H8 H 0.174094 0.375332 0.231460 0.049 Uiso 1 1 calc R U . . .
 C9 C 0.3770(5) 0.3927(2) 0.3456(3) 0.0367(8) Uani 1 1 d . . . . .
 H9 H 0.427(6) 0.353(4) 0.328(5) 0.049(14) Uiso 1 1 d . . . . .
 C10 C 0.4579(4) 0.44094(18) 0.4374(3) 0.0260(6) Uani 1 1 d . . . . .
 C11 C 0.1545(4) 0.6057(2) 0.4395(3) 0.0322(7) Uani 1 1 d . . . . .
 H11 H 0.219115 0.630820 0.512554 0.039 Uiso 1 1 calc R U . . .
 C12 C -0.0088(6) 0.5935(4) 0.4674(5) 0.0622(14) Uani 1 1 d . . . . .
 H12A H -0.077188 0.574732 0.393692 0.093 Uiso 1 1 calc R U . . .
 H12B H -0.048139 0.643619 0.493716 0.093 Uiso 1 1 calc R U . . .
 H12C H -0.005510 0.554204 0.532614 0.093 Uiso 1 1 calc R U . . .
 C13 C 0.1480(4) 0.6621(2) 0.3316(3) 0.0363(8) Uani 1 1 d . . . . .
 H13A H 0.252914 0.671068 0.315320 0.054 Uiso 1 1 calc R U . . .
 H13B H 0.102813 0.712481 0.350978 0.054 Uiso 1 1 calc R U . . .
 H13C H 0.083892 0.638898 0.259140 0.054 Uiso 1 1 calc R U . . .
 C14 C 0.6203(4) 0.4188(2) 0.4996(3) 0.0306(7) Uani 1 1 d . . . . .
 H14 H 0.658(4) 0.459(3) 0.558(4) 0.027(9) Uiso 1 1 d . . . . .
 C15 C 0.6166(6) 0.3448(3) 0.5778(5) 0.0586(12) Uani 1 1 d . . . . .
 H15A H 0.544039 0.352790 0.634562 0.088 Uiso 1 1 calc R U . . .
 H15B H 0.720433 0.334668 0.624175 0.088 Uiso 1 1 calc R U . . .
 H15C H 0.583077 0.299540 0.524810 0.088 Uiso 1 1 calc R U . . .
 C16 C 0.7293(6) 0.4084(5) 0.4090(5) 0.0665(16) Uani 1 1 d . . . . .
 H16A H 0.691382 0.365754 0.351905 0.100 Uiso 1 1 calc R U . . .
 H16B H 0.832936 0.395082 0.452835 0.100 Uiso 1 1 calc R U . . .
 H16C H 0.734119 0.457676 0.363430 0.100 Uiso 1 1 calc R U . . .
 C17 C 0.4756(3) 0.58851(17) 0.8894(2) 0.0201(5) Uani 1 1 d . . . . .
 C18 C 0.5846(4) 0.54739(19) 0.9740(3) 0.0249(6) Uani 1 1 d . . . . .
 C19 C 0.5526(5) 0.5380(2) 1.0918(3) 0.0340(7) Uani 1 1 d . . . . .
 H19 H 0.623423 0.509699 1.150686 0.041 Uiso 1 1 calc R U . . .
 C20 C 0.4201(5) 0.5690(3) 1.1245(3) 0.0386(8) Uani 1 1 d . . . . .
 H20 H 0.399492 0.560887 1.204751 0.046 Uiso 1 1 calc R U . . .
 C21 C 0.3166(4) 0.6120(2) 1.0402(3) 0.0348(7) Uani 1 1 d . . . . .
 H21 H 0.226895 0.634202 1.064037 0.042 Uiso 1 1 calc R U . . .
 C22 C 0.3429(4) 0.6229(2) 0.9213(3) 0.0268(6) Uani 1 1 d . . . . .
 C23 C 0.7288(4) 0.5117(2) 0.9380(3) 0.0271(6) Uani 1 1 d . . . . .
 H23 H 0.748475 0.539810 0.862984 0.033 Uiso 1 1 calc R U . . .
 C24 C 0.7035(5) 0.4248(3) 0.9055(5) 0.0465(10) Uani 1 1 d . . . . .
 H24A H 0.680580 0.395837 0.976661 0.070 Uiso 1 1 calc R U . . .
 H24B H 0.797211 0.403005 0.881212 0.070 Uiso 1 1 calc R U . . .
 H24C H 0.616303 0.419442 0.837624 0.070 Uiso 1 1 calc R U . . .
 C25 C 0.8714(5) 0.5226(3) 1.0365(4) 0.0498(11) Uani 1 1 d . . . . .
 H25A H 0.881862 0.578506 1.059533 0.075 Uiso 1 1 calc R U . . .
 H25B H 0.963746 0.505491 1.004985 0.075 Uiso 1 1 calc R U . . .
 H25C H 0.860304 0.490947 1.108276 0.075 Uiso 1 1 calc R U . . .
 C26 C 0.2330(4) 0.6735(2) 0.8321(3) 0.0333(7) Uani 1 1 d . . . . .
 H26 H 0.262951 0.668172 0.749637 0.040 Uiso 1 1 calc R U . . .
 C27 C 0.0644(5) 0.6487(3) 0.8212(5) 0.0550(12) Uani 1 1 d . . . . .
 H27A H 0.053912 0.592784 0.798619 0.083 Uiso 1 1 calc R U . . .
 H27B H 0.000338 0.680664 0.758290 0.083 Uiso 1 1 calc R U . . .
 H27C H 0.030307 0.656785 0.899813 0.083 Uiso 1 1 calc R U . . .
 C28 C 0.2494(5) 0.7600(3) 0.8693(4) 0.0413(8) Uani 1 1 d . . . . .
 H28A H 0.221540 0.766624 0.950432 0.062 Uiso 1 1 calc R U . . .
 H28B H 0.180516 0.792174 0.809839 0.062 Uiso 1 1 calc R U . . .
 H28C H 0.356842 0.776876 0.871756 0.062 Uiso 1 1 calc R U . . .
 C29 C 0.1979(6) 0.3190(3) 0.6362(4) 0.0451(9) Uani 1 1 d . . . . .
 C30 C 0.0453(4) 0.4199(2) 0.7325(3) 0.0317(7) Uani 1 1 d . . . . .
 C31 C 0.1617(5) 0.3461(3) 0.9670(3) 0.0413(8) Uani 1 1 d . . . . .
 H31 H 0.099801 0.382330 1.002804 0.050 Uiso 1 1 calc R U . . .
 C32 C 0.1108(5) 0.2728(3) 0.9123(4) 0.0411(9) Uani 1 1 d . . . . .
 H32 H 0.009898 0.251034 0.906053 0.049 Uiso 1 1 calc R U . . .
 C33 C 0.2360(5) 0.2385(2) 0.8692(4) 0.0442(9) Uani 1 1 d . . . . .
 H33 H 0.234659 0.189349 0.827745 0.053 Uiso 1 1 calc R U . . .
 C34 C 0.3665(5) 0.2900(3) 0.8983(4) 0.0433(9) Uani 1 1 d . . . . .
 H34 H 0.466676 0.280889 0.879516 0.052 Uiso 1 1 calc R U . . .
 C35 C 0.3207(5) 0.3565(2) 0.9595(3) 0.0411(8) Uani 1 1 d . . . . .
 H35 H 0.384198 0.400005 0.990013 0.049 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Cu1 Fe1 2.3684(5) . ?
 Cu1 C1 1.938(3) . ?
 Cu1 C30 2.459(3) . ?
 Fe1 C29 1.735(4) . ?
 Fe1 C30 1.744(4) . ?
 Fe1 C31 2.079(3) . ?
 Fe1 C32 2.094(4) . ?
 Fe1 C33 2.097(4) . ?
 Fe1 C34 2.108(4) . ?
 Fe1 C35 2.113(3) . ?
 O1 C29 1.151(6) . ?
 O2 C30 1.158(5) . ?
 N1 C1 1.334(4) . ?
 N1 C2 1.476(4) . ?
 N1 C5 1.445(4) . ?
 N2 C1 1.346(4) . ?
 N2 C4 1.468(4) . ?
 N2 C17 1.440(3) . ?
 C2 H2A 0.9900 . ?
 C2 H2B 0.9900 . ?
 C2 C3 1.516(4) . ?
 C3 H3A 0.9900 . ?
 C3 H3B 0.9900 . ?
 C3 C4 1.511(4) . ?
 C4 H4A 0.9900 . ?
 C4 H4B 0.9900 . ?
 C5 C6 1.397(4) . ?
 C5 C10 1.401(4) . ?
 C6 C7 1.397(5) . ?
 C6 C11 1.520(5) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.384(6) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.370(6) . ?
 C9 H9 0.85(6) . ?
 C9 C10 1.400(5) . ?
 C10 C14 1.518(5) . ?
 C11 H11 1.0000 . ?
 C11 C12 1.531(5) . ?
 C11 C13 1.525(5) . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C14 H14 0.96(5) . ?
 C14 C15 1.527(6) . ?
 C14 C16 1.514(6) . ?
 C15 H15A 0.9800 . ?
 C15 H15B 0.9800 . ?
 C15 H15C 0.9800 . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C17 C18 1.403(4) . ?
 C17 C22 1.400(4) . ?
 C18 C19 1.394(4) . ?
 C18 C23 1.516(5) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.379(6) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.392(6) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.392(5) . ?
 C22 C26 1.521(5) . ?
 C23 H23 1.0000 . ?
 C23 C24 1.522(5) . ?
 C23 C25 1.523(5) . ?
 C24 H24A 0.9800 . ?
 C24 H24B 0.9800 . ?
 C24 H24C 0.9800 . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C26 H26 1.0000 . ?
 C26 C27 1.521(5) . ?
 C26 C28 1.521(6) . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C28 H28A 0.9800 . ?
 C28 H28B 0.9800 . ?
 C28 H28C 0.9800 . ?
 C31 H31 0.9500 . ?
 C31 C32 1.420(6) . ?
 C31 C35 1.422(6) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.398(7) . ?
 C33 H33 0.9500 . ?
 C33 C34 1.429(6) . ?
 C34 H34 0.9500 . ?
 C34 C35 1.409(6) . ?
 C35 H35 0.9500 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 Fe1 Cu1 C30 42.30(9) . . ?
 C1 Cu1 Fe1 174.02(8) . . ?
 C1 Cu1 C30 143.21(12) . . ?
 C29 Fe1 Cu1 80.30(14) . . ?
 C29 Fe1 C30 92.8(2) . . ?
 C29 Fe1 C31 162.73(19) . . ?
 C29 Fe1 C32 123.59(19) . . ?
 C29 Fe1 C33 97.6(2) . . ?
 C29 Fe1 C34 105.5(2) . . ?
 C29 Fe1 C35 140.3(2) . . ?
 C30 Fe1 Cu1 71.63(11) . . ?
 C30 Fe1 C31 98.75(16) . . ?
 C30 Fe1 C32 111.67(17) . . ?
 C30 Fe1 C33 148.25(18) . . ?
 C30 Fe1 C34 159.29(17) . . ?
 C30 Fe1 C35 120.38(17) . . ?
 C31 Fe1 Cu1 115.49(13) . . ?
 C31 Fe1 C32 39.77(18) . . ?
 C31 Fe1 C33 65.99(18) . . ?
 C31 Fe1 C34 65.90(17) . . ?
 C31 Fe1 C35 39.64(17) . . ?
 C32 Fe1 Cu1 154.64(12) . . ?
 C32 Fe1 C33 38.98(18) . . ?
 C32 Fe1 C34 66.11(17) . . ?
 C32 Fe1 C35 66.58(16) . . ?
 C33 Fe1 Cu1 139.67(13) . . ?
 C33 Fe1 C34 39.74(17) . . ?
 C33 Fe1 C35 66.21(17) . . ?
 C34 Fe1 Cu1 101.55(12) . . ?
 C34 Fe1 C35 39.01(17) . . ?
 C35 Fe1 Cu1 89.74(11) . . ?
 C1 N1 C2 125.3(2) . . ?
 C1 N1 C5 118.4(2) . . ?
 C5 N1 C2 116.4(2) . . ?
 C1 N2 C4 124.1(2) . . ?
 C1 N2 C17 118.6(2) . . ?
 C17 N2 C4 117.1(2) . . ?
 N1 C1 Cu1 121.4(2) . . ?
 N1 C1 N2 117.6(2) . . ?
 N2 C1 Cu1 121.0(2) . . ?
 N1 C2 H2A 109.7 . . ?
 N1 C2 H2B 109.7 . . ?
 N1 C2 C3 109.9(2) . . ?
 H2A C2 H2B 108.2 . . ?
 C3 C2 H2A 109.7 . . ?
 C3 C2 H2B 109.7 . . ?
 C2 C3 H3A 109.8 . . ?
 C2 C3 H3B 109.8 . . ?
 H3A C3 H3B 108.2 . . ?
 C4 C3 C2 109.6(2) . . ?
 C4 C3 H3A 109.8 . . ?
 C4 C3 H3B 109.8 . . ?
 N2 C4 C3 109.5(2) . . ?
 N2 C4 H4A 109.8 . . ?
 N2 C4 H4B 109.8 . . ?
 C3 C4 H4A 109.8 . . ?
 C3 C4 H4B 109.8 . . ?
 H4A C4 H4B 108.2 . . ?
 C6 C5 N1 118.6(3) . . ?
 C6 C5 C10 122.7(3) . . ?
 C10 C5 N1 118.7(3) . . ?
 C5 C6 C7 117.3(3) . . ?
 C5 C6 C11 122.8(3) . . ?
 C7 C6 C11 119.8(3) . . ?
 C6 C7 H7 119.5 . . ?
 C8 C7 C6 121.0(3) . . ?
 C8 C7 H7 119.5 . . ?
 C7 C8 H8 119.8 . . ?
 C9 C8 C7 120.3(3) . . ?
 C9 C8 H8 119.8 . . ?
 C8 C9 H9 124(4) . . ?
 C8 C9 C10 121.3(4) . . ?
 C10 C9 H9 115(4) . . ?
 C5 C10 C14 122.5(3) . . ?
 C9 C10 C5 117.2(3) . . ?
 C9 C10 C14 120.3(3) . . ?
 C6 C11 H11 108.1 . . ?
 C6 C11 C12 112.6(4) . . ?
 C6 C11 C13 110.2(3) . . ?
 C12 C11 H11 108.1 . . ?
 C13 C11 H11 108.1 . . ?
 C13 C11 C12 109.5(3) . . ?
 C11 C12 H12A 109.5 . . ?
 C11 C12 H12B 109.5 . . ?
 C11 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C11 C13 H13A 109.5 . . ?
 C11 C13 H13B 109.5 . . ?
 C11 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C10 C14 H14 108(2) . . ?
 C10 C14 C15 110.5(3) . . ?
 C15 C14 H14 104(3) . . ?
 C16 C14 C10 112.1(3) . . ?
 C16 C14 H14 110(2) . . ?
 C16 C14 C15 111.2(4) . . ?
 C14 C15 H15A 109.5 . . ?
 C14 C15 H15B 109.5 . . ?
 C14 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 C14 C16 H16A 109.5 . . ?
 C14 C16 H16B 109.5 . . ?
 C14 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C18 C17 N2 118.2(3) . . ?
 C22 C17 N2 119.3(3) . . ?
 C22 C17 C18 122.4(3) . . ?
 C17 C18 C23 121.5(3) . . ?
 C19 C18 C17 117.4(3) . . ?
 C19 C18 C23 121.0(3) . . ?
 C18 C19 H19 119.3 . . ?
 C20 C19 C18 121.3(3) . . ?
 C20 C19 H19 119.3 . . ?
 C19 C20 H20 119.9 . . ?
 C19 C20 C21 120.1(3) . . ?
 C21 C20 H20 119.9 . . ?
 C20 C21 H21 119.6 . . ?
 C20 C21 C22 120.8(3) . . ?
 C22 C21 H21 119.6 . . ?
 C17 C22 C26 122.0(3) . . ?
 C21 C22 C17 117.8(3) . . ?
 C21 C22 C26 120.1(3) . . ?
 C18 C23 H23 107.6 . . ?
 C18 C23 C24 110.7(3) . . ?
 C18 C23 C25 112.3(3) . . ?
 C24 C23 H23 107.6 . . ?
 C24 C23 C25 110.9(3) . . ?
 C25 C23 H23 107.6 . . ?
 C23 C24 H24A 109.5 . . ?
 C23 C24 H24B 109.5 . . ?
 C23 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 C23 C25 H25A 109.5 . . ?
 C23 C25 H25B 109.5 . . ?
 C23 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C22 C26 H26 108.0 . . ?
 C22 C26 C27 113.2(4) . . ?
 C22 C26 C28 110.2(3) . . ?
 C27 C26 H26 108.0 . . ?
 C27 C26 C28 109.4(3) . . ?
 C28 C26 H26 108.0 . . ?
 C26 C27 H27A 109.5 . . ?
 C26 C27 H27B 109.5 . . ?
 C26 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 C26 C28 H28A 109.5 . . ?
 C26 C28 H28B 109.5 . . ?
 C26 C28 H28C 109.5 . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?
 O1 C29 Fe1 176.2(4) . . ?
 Fe1 C30 Cu1 66.07(11) . . ?
 O2 C30 Cu1 119.5(3) . . ?
 O2 C30 Fe1 174.4(3) . . ?
 Fe1 C31 H31 123.8 . . ?
 C32 C31 Fe1 70.7(2) . . ?
 C32 C31 H31 125.6 . . ?
 C32 C31 C35 108.7(4) . . ?
 C35 C31 Fe1 71.5(2) . . ?
 C35 C31 H31 125.6 . . ?
 Fe1 C32 H32 125.2 . . ?
 C31 C32 Fe1 69.6(2) . . ?
 C31 C32 H32 126.2 . . ?
 C33 C32 Fe1 70.6(2) . . ?
 C33 C32 C31 107.6(4) . . ?
 C33 C32 H32 126.2 . . ?
 Fe1 C33 H33 124.8 . . ?
 C32 C33 Fe1 70.4(2) . . ?
 C32 C33 H33 125.8 . . ?
 C32 C33 C34 108.3(4) . . ?
 C34 C33 Fe1 70.6(2) . . ?
 C34 C33 H33 125.8 . . ?
 Fe1 C34 H34 125.3 . . ?
 C33 C34 Fe1 69.7(2) . . ?
 C33 C34 H34 125.9 . . ?
 C35 C34 Fe1 70.7(2) . . ?
 C35 C34 C33 108.2(4) . . ?
 C35 C34 H34 125.9 . . ?
 Fe1 C35 H35 125.9 . . ?
 C31 C35 Fe1 68.91(19) . . ?
 C31 C35 H35 126.4 . . ?
 C34 C35 Fe1 70.3(2) . . ?
 C34 C35 C31 107.1(4) . . ?
 C34 C35 H35 126.4 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Fe1 C31 C32 C33 60.7(3) . . . . ?
 Fe1 C31 C35 C34 -60.2(3) . . . . ?
 Fe1 C32 C33 C34 60.6(3) . . . . ?
 Fe1 C33 C34 C35 60.5(3) . . . . ?
 Fe1 C34 C35 C31 59.3(3) . . . . ?
 N1 C2 C3 C4 -49.6(3) . . . . ?
 N1 C5 C6 C7 -177.9(3) . . . . ?
 N1 C5 C6 C11 5.4(4) . . . . ?
 N1 C5 C10 C9 179.4(3) . . . . ?
 N1 C5 C10 C14 1.2(4) . . . . ?
 N2 C17 C18 C19 -178.8(3) . . . . ?
 N2 C17 C18 C23 -1.1(4) . . . . ?
 N2 C17 C22 C21 179.0(3) . . . . ?
 N2 C17 C22 C26 -3.6(4) . . . . ?
 C1 N1 C2 C3 22.7(4) . . . . ?
 C1 N1 C5 C6 86.3(3) . . . . ?
 C1 N1 C5 C10 -95.0(3) . . . . ?
 C1 N2 C4 C3 -31.0(4) . . . . ?
 C1 N2 C17 C18 97.9(3) . . . . ?
 C1 N2 C17 C22 -84.0(3) . . . . ?
 C2 N1 C1 Cu1 -175.9(2) . . . . ?
 C2 N1 C1 N2 2.3(4) . . . . ?
 C2 N1 C5 C6 -92.8(3) . . . . ?
 C2 N1 C5 C10 85.9(3) . . . . ?
 C2 C3 C4 N2 53.5(3) . . . . ?
 C4 N2 C1 Cu1 -179.6(2) . . . . ?
 C4 N2 C1 N1 2.2(4) . . . . ?
 C4 N2 C17 C18 -86.5(3) . . . . ?
 C4 N2 C17 C22 91.5(3) . . . . ?
 C5 N1 C1 Cu1 5.1(3) . . . . ?
 C5 N1 C1 N2 -176.7(2) . . . . ?
 C5 N1 C2 C3 -158.3(3) . . . . ?
 C5 C6 C7 C8 -2.1(5) . . . . ?
 C5 C6 C11 C12 -130.3(4) . . . . ?
 C5 C6 C11 C13 107.1(3) . . . . ?
 C5 C10 C14 C15 109.7(4) . . . . ?
 C5 C10 C14 C16 -125.6(4) . . . . ?
 C6 C5 C10 C9 -2.0(5) . . . . ?
 C6 C5 C10 C14 179.9(3) . . . . ?
 C6 C7 C8 C9 -0.6(6) . . . . ?
 C7 C6 C11 C12 53.2(4) . . . . ?
 C7 C6 C11 C13 -69.4(4) . . . . ?
 C7 C8 C9 C10 2.1(6) . . . . ?
 C8 C9 C10 C5 -0.9(5) . . . . ?
 C8 C9 C10 C14 177.3(4) . . . . ?
 C9 C10 C14 C15 -68.4(5) . . . . ?
 C9 C10 C14 C16 56.3(5) . . . . ?
 C10 C5 C6 C7 3.4(5) . . . . ?
 C10 C5 C6 C11 -173.2(3) . . . . ?
 C11 C6 C7 C8 174.6(3) . . . . ?
 C17 N2 C1 Cu1 -4.4(3) . . . . ?
 C17 N2 C1 N1 177.4(2) . . . . ?
 C17 N2 C4 C3 153.7(2) . . . . ?
 C17 C18 C19 C20 -1.0(5) . . . . ?
 C17 C18 C23 C24 -95.8(4) . . . . ?
 C17 C18 C23 C25 139.6(3) . . . . ?
 C17 C22 C26 C27 129.5(3) . . . . ?
 C17 C22 C26 C28 -107.7(3) . . . . ?
 C18 C17 C22 C21 -3.1(4) . . . . ?
 C18 C17 C22 C26 174.4(3) . . . . ?
 C18 C19 C20 C21 -1.3(6) . . . . ?
 C19 C18 C23 C24 81.8(4) . . . . ?
 C19 C18 C23 C25 -42.8(5) . . . . ?
 C19 C20 C21 C22 1.5(6) . . . . ?
 C20 C21 C22 C17 0.6(5) . . . . ?
 C20 C21 C22 C26 -176.9(3) . . . . ?
 C21 C22 C26 C27 -53.1(5) . . . . ?
 C21 C22 C26 C28 69.8(4) . . . . ?
 C22 C17 C18 C19 3.2(4) . . . . ?
 C22 C17 C18 C23 -179.1(3) . . . . ?
 C23 C18 C19 C20 -178.7(3) . . . . ?
 C29 Fe1 C30 Cu1 -78.81(15) . . . . ?
 C31 Fe1 C30 Cu1 114.06(14) . . . . ?
 C31 C32 C33 Fe1 -60.0(2) . . . . ?
 C31 C32 C33 C34 0.7(4) . . . . ?
 C32 Fe1 C30 Cu1 153.20(13) . . . . ?
 C32 C31 C35 Fe1 61.2(2) . . . . ?
 C32 C31 C35 C34 0.9(4) . . . . ?
 C32 C33 C34 Fe1 -60.6(3) . . . . ?
 C32 C33 C34 C35 -0.1(5) . . . . ?
 C33 Fe1 C30 Cu1 171.8(3) . . . . ?
 C33 C34 C35 Fe1 -59.9(3) . . . . ?
 C33 C34 C35 C31 -0.5(4) . . . . ?
 C34 Fe1 C30 Cu1 73.6(5) . . . . ?
 C35 Fe1 C30 Cu1 78.45(16) . . . . ?
 C35 C31 C32 Fe1 -61.7(3) . . . . ?
 C35 C31 C32 C33 -1.0(4) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 1.001(3)
 2 -0.001(3)

#===end
data_e24djl02
_audit_creation_date               2024-02-07
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number       '2019/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C57 H81 Cu N4 Zn, C6 H6'
_chemical_formula_sum              'C63 H87 Cu N4 Zn'
_chemical_formula_weight           1029.27
_chemical_absolute_configuration   ?
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'orthorhombic'
_space_group_IT_number             19
_space_group_name_H-M_alt          'P 21 21 21'
_space_group_name_Hall             'P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'

_cell_length_a                     13.9071(2)
_cell_length_b                     17.8628(2)
_cell_length_c                     23.1190(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       5743.22(13)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      26380
_cell_measurement_temperature      149.9(7)
_cell_measurement_theta_max        29.8630
_cell_measurement_theta_min        3.0770
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.829
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.97851
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              yellow
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.190
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2208
_exptl_crystal_size_max            0.296
_exptl_crystal_size_mid            0.249
_exptl_crystal_size_min            0.167
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0292
_diffrn_reflns_av_unetI/netI       0.0343
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.923
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -18
_diffrn_reflns_limit_k_max         25
_diffrn_reflns_limit_k_min         -25
_diffrn_reflns_limit_l_max         31
_diffrn_reflns_limit_l_min         -32
_diffrn_reflns_number              56506
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.879
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           30.359
_diffrn_reflns_theta_min           2.850
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        149.9(7)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   16.1468
_diffrn_detector_type              EosS2
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.923
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'New Xcalibur, EosS2'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage           0.751
_reflns_Friedel_fraction_full      0.999
_reflns_Friedel_fraction_max       0.827
_reflns_number_gt                  13665
_reflns_number_total               15220
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.468
_refine_diff_density_min           -0.224
_refine_diff_density_rms           0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 5355 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.003(3)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.047
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       752
_refine_ls_number_reflns           15220
_refine_ls_number_restraints       371
_refine_ls_R_factor_all            0.0397
_refine_ls_R_factor_gt             0.0319
_refine_ls_restrained_S_all        1.050
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0366P)²+0.6212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0701
_refine_ls_wR_factor_ref           0.0734
_refine_special_details
;
There is one molecule of the bimetallic complex and one molecule of benzene 
in the asymmetric unit. The solvent, plus atoms C41, C42, C43, C44 and C45 
were treated for 60:40 disorder, while C3 was modelled to take account of 
85:15 disorder. Distance and ADP restraints were employed, on merit, in 
each disordered region, to assist convergence.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C3 \\sim C2-C3A \\sim C4-C3 \\sim C4-C3A
 with sigma of 0.005
 C63A-C62A \\sim C63-C62 \\sim C62-C61 \\sim C62A-C61A \\sim C61A-C60A \\sim
C61-C60 \\sim C60A-C59A ~
 C60-C59 \\sim C59A-C58A \\sim C59-C58 \\sim C63-C58 \\sim C63A-C58A
 with sigma of 0.005
 C44A-C43A \\sim C45A-C43A \\sim C42A-C40 \\sim C42-C40 \\sim C41-C40 \\sim
C41A-C40
 with sigma of 0.005
 C39-C43A \\sim C39-C43
 with sigma of 0.005
 C45A-C43A \\sim C45-C43 \\sim C44-C43 \\sim C44A-C43A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C58A \\sim C59A \\sim C60A \\sim C61A \\sim C62A \\sim C63A \\sim C58 \\sim C59
\\sim C60 \\sim C61 \\sim C62 \\sim C63: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.01 within 2A
C41 \\sim C42 \\sim C41A \\sim C42A: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.01 within 2A
C44A \\sim C45A: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.01 within 2A
C43 \\sim C44 \\sim C45 \\sim C43A \\sim C44A \\sim C45A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Fixed Sof: H2AA(0.85) H2AB(0.85) H2BC(0.15) H2BD(0.15) H4AA(0.85) H4AB(0.85)
 H4BC(0.15) H4BD(0.15) H40(0.6) H40A(0.4) C3(0.85) H3A(0.85) H3B(0.85) C41(0.6)
 H41A(0.6) H41B(0.6) H41C(0.6) C42(0.6) H42A(0.6) H42B(0.6) H42C(0.6) C43(0.6)
 H43(0.6) C44(0.6) H44A(0.6) H44B(0.6) H44C(0.6) C45(0.6) H45A(0.6) H45B(0.6)
 H45C(0.6) C3A(0.15) H3AA(0.15) H3AB(0.15) C41A(0.4) H41D(0.4) H41E(0.4)
 H41F(0.4) C42A(0.4) H42D(0.4) H42E(0.4) H42F(0.4) C43A(0.4) H43A(0.4)
 C44A(0.4) H44D(0.4) H44E(0.4) H44F(0.4) C45A(0.4) H45D(0.4) H45E(0.4)
 H45F(0.4) C58A(0.6) H58A(0.6) C59A(0.6) H59A(0.6) C60A(0.6) H60A(0.6)
 C61A(0.6) H61A(0.6) C62A(0.6) H62A(0.6) C63A(0.6) H63A(0.6) C58(0.4) H58(0.4)
 C59(0.4) H59(0.4) C60(0.4) H60(0.4) C61(0.4) H61(0.4) C62(0.4) H62(0.4)
 C63(0.4) H63(0.4)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26), C40(H40), C40(H40A), C52(H52),
 C55(H55), C43(H43), C43A(H43A)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2AA,H2AB), C2(H2BC,H2BD), C4(H4AA,H4AB), C4(H4BC,H4BD), C3(H3A,H3B),
 C3A(H3AA,H3AB)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C30(H30), C36(H36),
 C37(H37), C38(H38), C48(H48), C49(H49), C50(H50), C58A(H58A), C59A(H59A),
 C60A(H60A), C61A(H61A), C62A(H62A), C63A(H63A), C58(H58), C59(H59), C60(H60),
 C61(H61), C62(H62), C63(H63)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C41A(H41D,H41E,H41F), C42A(H42D,H42E,H42F), C44A(H44D,H44E,H44F), C45A(H45D,
 H45E,H45F)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Zn1 Zn 0.31407(2) 0.39290(2) 0.30724(2) 0.02335(7) Uani 1 1 d . . . . .
 Cu1 Cu 0.26041(2) 0.45751(2) 0.39058(2) 0.02138(7) Uani 1 1 d . . . . .
 N1 N 0.12421(13) 0.53479(11) 0.46622(8) 0.0193(4) Uani 1 1 d . . . . .
 N2 N 0.27649(13) 0.53317(11) 0.50190(8) 0.0210(4) Uani 1 1 d . . . . .
 N3 N 0.25581(14) 0.31684(11) 0.24897(8) 0.0212(4) Uani 1 1 d . . . . .
 N4 N 0.43968(14) 0.39471(13) 0.25798(8) 0.0236(4) Uani 1 1 d . . . . .
 C1 C 0.21596(16) 0.51371(13) 0.45912(9) 0.0186(4) Uani 1 1 d . . . . .
 C2 C 0.08483(18) 0.57458(16) 0.51640(10) 0.0286(5) Uani 1 1 d D . . . .
 H2AA H 0.060780 0.538757 0.544416 0.034 Uiso 0.85 1 calc R U P A 1
 H2AB H 0.031678 0.606058 0.504294 0.034 Uiso 0.85 1 calc R U P A 1
 H2BC H 0.018254 0.560397 0.522430 0.034 Uiso 0.15 1 calc R U P B 2
 H2BD H 0.087474 0.628204 0.509985 0.034 Uiso 0.15 1 calc R U P B 2
 C4 C 0.24903(18) 0.57284(15) 0.55531(10) 0.0282(5) Uani 1 1 d D . . . .
 H4AA H 0.302408 0.603236 0.568644 0.034 Uiso 0.85 1 calc R U P C 1
 H4AB H 0.233718 0.536807 0.585315 0.034 Uiso 0.85 1 calc R U P C 1
 H4BC H 0.255930 0.626435 0.549986 0.034 Uiso 0.15 1 calc R U P D 2
 H4BD H 0.290389 0.557521 0.586952 0.034 Uiso 0.15 1 calc R U P D 2
 C5 C 0.05297(16) 0.51817(14) 0.42210(9) 0.0212(5) Uani 1 1 d . . . . .
 C6 C 0.00293(17) 0.45007(15) 0.42510(10) 0.0247(5) Uani 1 1 d . . . . .
 C7 C -0.07094(18) 0.43887(16) 0.38533(11) 0.0307(6) Uani 1 1 d . . . . .
 H7 H -0.104876 0.394010 0.385771 0.037 Uiso 1 1 calc R U . . .
 C8 C -0.09457(19) 0.49287(17) 0.34547(11) 0.0320(6) Uani 1 1 d . . . . .
 H8 H -0.144414 0.484275 0.319485 0.038 Uiso 1 1 calc R U . . .
 C9 C -0.04487(18) 0.55988(16) 0.34365(10) 0.0289(6) Uani 1 1 d . . . . .
 H9 H -0.062047 0.596140 0.316696 0.035 Uiso 1 1 calc R U . . .
 C10 C 0.03097(17) 0.57370(14) 0.38195(10) 0.0241(5) Uani 1 1 d . . . . .
 C11 C 0.02715(19) 0.38986(16) 0.46887(11) 0.0287(5) Uani 1 1 d . . . . .
 H11 H 0.081792 0.407708 0.491816 0.034 Uiso 1 1 calc R U . . .
 C12 C 0.0580(2) 0.31780(18) 0.43891(14) 0.0443(7) Uani 1 1 d . . . . .
 H12A H 0.004761 0.297768 0.417447 0.066 Uiso 1 1 calc R U . . .
 H12B H 0.078281 0.282033 0.467390 0.066 Uiso 1 1 calc R U . . .
 H12C H 0.110241 0.328187 0.413015 0.066 Uiso 1 1 calc R U . . .
 C13 C -0.0562(2) 0.37538(18) 0.51043(12) 0.0410(7) Uani 1 1 d . . . . .
 H13A H -0.069523 0.420075 0.532054 0.061 Uiso 1 1 calc R U . . .
 H13B H -0.039174 0.335754 0.536545 0.061 Uiso 1 1 calc R U . . .
 H13C H -0.112249 0.361224 0.488812 0.061 Uiso 1 1 calc R U . . .
 C14 C 0.08733(19) 0.64594(15) 0.37868(11) 0.0275(5) Uani 1 1 d . . . . .
 H14 H 0.126406 0.649913 0.413823 0.033 Uiso 1 1 calc R U . . .
 C15 C 0.1555(2) 0.64464(17) 0.32675(13) 0.0374(7) Uani 1 1 d . . . . .
 H15A H 0.197967 0.602454 0.329902 0.056 Uiso 1 1 calc R U . . .
 H15B H 0.192578 0.689972 0.326038 0.056 Uiso 1 1 calc R U . . .
 H15C H 0.118801 0.640678 0.291719 0.056 Uiso 1 1 calc R U . . .
 C16 C 0.0226(2) 0.71439(16) 0.37569(13) 0.0385(7) Uani 1 1 d . . . . .
 H16A H -0.015182 0.712482 0.340953 0.058 Uiso 1 1 calc R U . . .
 H16B H 0.061286 0.758875 0.375554 0.058 Uiso 1 1 calc R U . . .
 H16C H -0.019357 0.715040 0.408686 0.058 Uiso 1 1 calc R U . . .
 C17 C 0.37415(17) 0.50515(14) 0.50234(10) 0.0221(5) Uani 1 1 d . . . . .
 C18 C 0.44889(18) 0.55343(15) 0.48601(10) 0.0263(5) Uani 1 1 d . . . . .
 C19 C 0.54221(19) 0.52729(18) 0.49174(12) 0.0360(7) Uani 1 1 d . . . . .
 H19 H 0.593247 0.557762 0.480724 0.043 Uiso 1 1 calc R U . . .
 C20 C 0.5607(2) 0.4568(2) 0.51352(14) 0.0436(7) Uani 1 1 d . . . . .
 H20 H 0.623907 0.440392 0.517296 0.052 Uiso 1 1 calc R U . . .
 C21 C 0.4863(2) 0.41062(17) 0.52965(13) 0.0371(7) Uani 1 1 d . . . . .
 H21 H 0.499808 0.363281 0.544291 0.044 Uiso 1 1 calc R U . . .
 C22 C 0.39103(19) 0.43362(15) 0.52444(11) 0.0278(5) Uani 1 1 d . . . . .
 C23 C 0.42887(19) 0.63064(16) 0.46185(11) 0.0307(6) Uani 1 1 d . . . . .
 H23 H 0.371142 0.649838 0.481107 0.037 Uiso 1 1 calc R U . . .
 C24 C 0.5100(2) 0.68687(19) 0.47245(14) 0.0461(8) Uani 1 1 d . . . . .
 H24A H 0.525959 0.687478 0.512857 0.069 Uiso 1 1 calc R U . . .
 H24B H 0.489477 0.735876 0.460722 0.069 Uiso 1 1 calc R U . . .
 H24C H 0.565592 0.672525 0.450438 0.069 Uiso 1 1 calc R U . . .
 C25 C 0.4072(2) 0.62621(19) 0.39705(12) 0.0450(8) Uani 1 1 d . . . . .
 H25A H 0.463803 0.610218 0.376721 0.067 Uiso 1 1 calc R U . . .
 H25B H 0.388034 0.674645 0.383248 0.067 Uiso 1 1 calc R U . . .
 H25C H 0.356238 0.590974 0.390512 0.067 Uiso 1 1 calc R U . . .
 C26 C 0.3105(2) 0.38187(15) 0.54342(11) 0.0327(6) Uani 1 1 d . . . . .
 H26 H 0.249648 0.408810 0.538530 0.039 Uiso 1 1 calc R U . . .
 C27 C 0.3200(4) 0.3615(3) 0.60681(16) 0.0828(15) Uani 1 1 d . . . . .
 H27A H 0.375370 0.330120 0.612095 0.124 Uiso 1 1 calc R U . . .
 H27B H 0.263443 0.335156 0.619144 0.124 Uiso 1 1 calc R U . . .
 H27C H 0.327260 0.406287 0.629332 0.124 Uiso 1 1 calc R U . . .
 C28 C 0.3064(3) 0.3126(2) 0.50629(17) 0.0603(10) Uani 1 1 d . . . . .
 H28A H 0.297553 0.326738 0.466590 0.090 Uiso 1 1 calc R U . . .
 H28B H 0.253672 0.281724 0.518470 0.090 Uiso 1 1 calc R U . . .
 H28C H 0.365460 0.285196 0.510169 0.090 Uiso 1 1 calc R U . . .
 C29 C 0.45907(18) 0.35333(15) 0.21234(10) 0.0261(5) Uani 1 1 d . . . . .
 C30 C 0.39440(17) 0.30253(14) 0.18731(10) 0.0246(5) Uani 1 1 d . . . . .
 H30 H 0.417771 0.275261 0.156065 0.030 Uiso 1 1 calc R U . . .
 C31 C 0.29938(18) 0.28758(13) 0.20325(9) 0.0223(5) Uani 1 1 d . . . . .
 C32 C 0.5558(2) 0.35951(19) 0.18251(13) 0.0414(7) Uani 1 1 d . . . . .
 H32A H 0.565911 0.410226 0.170166 0.062 Uiso 1 1 calc R U . . .
 H32B H 0.557073 0.326925 0.149495 0.062 Uiso 1 1 calc R U . . .
 H32C H 0.605808 0.345300 0.208968 0.062 Uiso 1 1 calc R U . . .
 C33 C 0.24413(19) 0.23565(15) 0.16334(10) 0.0289(5) Uani 1 1 d . . . . .
 H33A H 0.220161 0.193830 0.185071 0.043 Uiso 1 1 calc R U . . .
 H33B H 0.286052 0.217970 0.133311 0.043 Uiso 1 1 calc R U . . .
 H33C H 0.191219 0.262294 0.146384 0.043 Uiso 1 1 calc R U . . .
 C34 C 0.51208(17) 0.44418(14) 0.27966(10) 0.0250(5) Uani 1 1 d . . . . .
 C35 C 0.51311(19) 0.51968(16) 0.26217(12) 0.0318(6) Uani 1 1 d . . . . .
 C36 C 0.5804(2) 0.56725(17) 0.28774(14) 0.0407(7) Uani 1 1 d . . . . .
 H36 H 0.582251 0.617342 0.276841 0.049 Uiso 1 1 calc R U . . .
 C37 C 0.6438(2) 0.54162(19) 0.32865(14) 0.0427(7) Uani 1 1 d . . . . .
 H37 H 0.687332 0.574469 0.345648 0.051 Uiso 1 1 calc R U . . .
 C38 C 0.6432(2) 0.46782(18) 0.34450(13) 0.0387(7) Uani 1 1 d . . . . .
 H38 H 0.686883 0.451012 0.372048 0.046 Uiso 1 1 calc R U . . .
 C39 C 0.57877(19) 0.41764(16) 0.32030(11) 0.0308(6) Uani 1 1 d D . . . .
 C40 C 0.4429(2) 0.54858(18) 0.21725(12) 0.0421(7) Uani 1 1 d D . . . .
 H40 H 0.413351 0.505156 0.198374 0.051 Uiso 0.6 1 calc R U P E 1
 H40A H 0.394155 0.509606 0.211597 0.051 Uiso 0.4 1 calc R U P F 2
 C46 C 0.15801(16) 0.29585(14) 0.25986(9) 0.0205(5) Uani 1 1 d . . . . .
 C47 C 0.13822(18) 0.23027(14) 0.29166(10) 0.0235(5) Uani 1 1 d . . . . .
 C48 C 0.04275(18) 0.21436(15) 0.30482(11) 0.0280(5) Uani 1 1 d . . . . .
 H48 H 0.028133 0.171062 0.325358 0.034 Uiso 1 1 calc R U . . .
 C49 C -0.03058(18) 0.26147(16) 0.28801(10) 0.0284(5) Uani 1 1 d . . . . .
 H49 H -0.093743 0.250531 0.298165 0.034 Uiso 1 1 calc R U . . .
 C50 C -0.01047(18) 0.32465(15) 0.25625(10) 0.0268(5) Uani 1 1 d . . . . .
 H50 H -0.060483 0.356100 0.245190 0.032 Uiso 1 1 calc R U . . .
 C51 C 0.08346(18) 0.34244(14) 0.24031(10) 0.0227(5) Uani 1 1 d . . . . .
 C52 C 0.21855(19) 0.17845(15) 0.31187(11) 0.0288(5) Uani 1 1 d . . . . .
 H52 H 0.274570 0.187690 0.287157 0.035 Uiso 1 1 calc R U . . .
 C53 C 0.2475(3) 0.1968(2) 0.37380(13) 0.0484(8) Uani 1 1 d . . . . .
 H53A H 0.265633 0.248566 0.376289 0.073 Uiso 1 1 calc R U . . .
 H53B H 0.300850 0.165956 0.384963 0.073 Uiso 1 1 calc R U . . .
 H53C H 0.194161 0.187505 0.399175 0.073 Uiso 1 1 calc R U . . .
 C54 C 0.1933(2) 0.09573(16) 0.30682(14) 0.0432(7) Uani 1 1 d . . . . .
 H54A H 0.141164 0.084275 0.332543 0.065 Uiso 1 1 calc R U . . .
 H54B H 0.248340 0.066047 0.316949 0.065 Uiso 1 1 calc R U . . .
 H54C H 0.174527 0.084726 0.267774 0.065 Uiso 1 1 calc R U . . .
 C55 C 0.10353(18) 0.41060(14) 0.20227(10) 0.0268(5) Uani 1 1 d . . . . .
 H55 H 0.168852 0.405136 0.186936 0.032 Uiso 1 1 calc R U . . .
 C56 C 0.1012(3) 0.48203(18) 0.23749(14) 0.0539(9) Uani 1 1 d . . . . .
 H56A H 0.036961 0.490755 0.251117 0.081 Uiso 1 1 calc R U . . .
 H56B H 0.121263 0.523275 0.213766 0.081 Uiso 1 1 calc R U . . .
 H56C H 0.143886 0.477344 0.269921 0.081 Uiso 1 1 calc R U . . .
 C57 C 0.0359(2) 0.41731(18) 0.15087(12) 0.0403(7) Uani 1 1 d . . . . .
 H57A H 0.037846 0.371882 0.128714 0.060 Uiso 1 1 calc R U . . .
 H57B H 0.055651 0.458514 0.126996 0.060 Uiso 1 1 calc R U . . .
 H57C H -0.028395 0.425774 0.164441 0.060 Uiso 1 1 calc R U . . .
 C3 C 0.16240(19) 0.62232(18) 0.54384(13) 0.0296(7) Uani 0.85 1 d D . P G 1
 H3A H 0.139186 0.643653 0.579813 0.035 Uiso 0.85 1 calc R U P G 1
 H3B H 0.179943 0.662955 0.518091 0.035 Uiso 0.85 1 calc R U P G 1
 C41 C 0.3629(7) 0.5949(5) 0.2438(6) 0.057(3) Uani 0.6 1 d D U P H 1
 H41A H 0.389803 0.638555 0.261786 0.085 Uiso 0.6 1 calc R U P H 1
 H41B H 0.329723 0.565557 0.272308 0.085 Uiso 0.6 1 calc R U P H 1
 H41C H 0.318599 0.609816 0.214138 0.085 Uiso 0.6 1 calc R U P H 1
 C42 C 0.4966(10) 0.5931(7) 0.1710(3) 0.065(3) Uani 0.6 1 d D U P H 1
 H42A H 0.452112 0.609298 0.141867 0.097 Uiso 0.6 1 calc R U P H 1
 H42B H 0.544933 0.561917 0.153709 0.097 Uiso 0.6 1 calc R U P H 1
 H42C H 0.526535 0.635899 0.188465 0.097 Uiso 0.6 1 calc R U P H 1
 C43 C 0.5905(8) 0.3344(3) 0.3335(5) 0.044(2) Uani 0.6 1 d D U P I 1
 H43 H 0.544639 0.307404 0.308940 0.053 Uiso 0.6 1 calc R U P I 1
 C44 C 0.5635(6) 0.3183(6) 0.3956(5) 0.062(2) Uani 0.6 1 d D U P I 1
 H44A H 0.610842 0.339614 0.420894 0.093 Uiso 0.6 1 calc R U P I 1
 H44B H 0.560721 0.265127 0.401482 0.093 Uiso 0.6 1 calc R U P I 1
 H44C H 0.501773 0.339874 0.403765 0.093 Uiso 0.6 1 calc R U P I 1
 C45 C 0.6902(7) 0.3054(6) 0.3184(3) 0.0577(18) Uani 0.6 1 d D U P I 1
 H45A H 0.707035 0.321237 0.280044 0.087 Uiso 0.6 1 calc R U P I 1
 H45B H 0.690418 0.251694 0.320181 0.087 Uiso 0.6 1 calc R U P I 1
 H45C H 0.736109 0.324928 0.345496 0.087 Uiso 0.6 1 calc R U P I 1
 C3A C 0.1448(4) 0.5537(11) 0.5691(4) 0.035(5) Uani 0.15 1 d D . P G 2
 H3AA H 0.123307 0.581558 0.602731 0.042 Uiso 0.15 1 calc R U P G 2
 H3AB H 0.138538 0.500639 0.577313 0.042 Uiso 0.15 1 calc R U P G 2
 C41A C 0.3912(12) 0.6174(6) 0.2400(9) 0.073(5) Uani 0.4 1 d D U P H 2
 H41D H 0.339984 0.630580 0.214065 0.109 Uiso 0.4 1 calc R U P H 2
 H41E H 0.435771 0.658313 0.242679 0.109 Uiso 0.4 1 calc R U P H 2
 H41F H 0.365187 0.606909 0.277576 0.109 Uiso 0.4 1 calc R U P H 2
 C42A C 0.4825(19) 0.5680(13) 0.1582(5) 0.094(6) Uani 0.4 1 d D U P H 2
 H42D H 0.434705 0.594759 0.136456 0.140 Uiso 0.4 1 calc R U P H 2
 H42E H 0.499351 0.522892 0.138031 0.140 Uiso 0.4 1 calc R U P H 2
 H42F H 0.538654 0.598806 0.162501 0.140 Uiso 0.4 1 calc R U P H 2
 C43A C 0.5760(11) 0.3357(4) 0.3388(8) 0.040(3) Uani 0.4 1 d D U P I 2
 H43A H 0.542655 0.307645 0.308423 0.048 Uiso 0.4 1 calc R U P I 2
 C44A C 0.5213(9) 0.3237(9) 0.3947(7) 0.059(3) Uani 0.4 1 d D U P I 2
 H44D H 0.556534 0.345422 0.426197 0.088 Uiso 0.4 1 calc R U P I 2
 H44E H 0.513469 0.270961 0.401357 0.088 Uiso 0.4 1 calc R U P I 2
 H44F H 0.459283 0.346944 0.391928 0.088 Uiso 0.4 1 calc R U P I 2
 C45A C 0.6764(11) 0.3034(9) 0.3442(6) 0.069(3) Uani 0.4 1 d D U P I 2
 H45D H 0.709727 0.308956 0.308114 0.103 Uiso 0.4 1 calc R U P I 2
 H45E H 0.672286 0.251265 0.353982 0.103 Uiso 0.4 1 calc R U P I 2
 H45F H 0.710836 0.329549 0.374027 0.103 Uiso 0.4 1 calc R U P I 2
 C58A C 0.2752(6) 0.9475(5) 0.4403(3) 0.048(2) Uani 0.6 1 d D U P J 1
 H58A H 0.272358 0.992697 0.420427 0.057 Uiso 0.6 1 calc R U P J 1
 C59A C 0.2524(8) 0.8808(6) 0.4139(5) 0.053(3) Uani 0.6 1 d D U P J 1
 H59A H 0.232935 0.882086 0.375436 0.063 Uiso 0.6 1 calc R U P J 1
 C60A C 0.2567(15) 0.8127(7) 0.4410(6) 0.060(3) Uani 0.6 1 d D U P J 1
 H60A H 0.240822 0.768599 0.421847 0.072 Uiso 0.6 1 calc R U P J 1
 C61A C 0.2855(14) 0.8127(7) 0.4977(6) 0.053(3) Uani 0.6 1 d D U P J 1
 H61A H 0.289866 0.767285 0.517217 0.063 Uiso 0.6 1 calc R U P J 1
 C62A C 0.3081(12) 0.8773(5) 0.5267(5) 0.042(2) Uani 0.6 1 d D U P J 1
 H62A H 0.326711 0.875938 0.565326 0.050 Uiso 0.6 1 calc R U P J 1
 C63A C 0.3026(8) 0.9441(6) 0.4974(3) 0.0387(16) Uani 0.6 1 d D U P J 1
 H63A H 0.317713 0.988244 0.516744 0.046 Uiso 0.6 1 calc R U P J 1
 C58 C 0.2562(11) 0.9279(6) 0.4215(6) 0.055(3) Uani 0.4 1 d D U P K 2
 H58 H 0.242290 0.964611 0.394307 0.066 Uiso 0.4 1 calc R U P K 2
 C59 C 0.2415(12) 0.8537(6) 0.4088(6) 0.035(2) Uani 0.4 1 d D U P K 2
 H59 H 0.215711 0.839030 0.373480 0.042 Uiso 0.4 1 calc R U P K 2
 C60 C 0.266(2) 0.8018(12) 0.4501(8) 0.041(3) Uani 0.4 1 d D U P K 2
 H60 H 0.257824 0.751416 0.441358 0.049 Uiso 0.4 1 calc R U P K 2
 C61 C 0.303(2) 0.8202(11) 0.5034(10) 0.054(4) Uani 0.4 1 d D U P K 2
 H61 H 0.318619 0.783374 0.530097 0.064 Uiso 0.4 1 calc R U P K 2
 C62 C 0.3143(18) 0.8946(10) 0.5159(8) 0.059(4) Uani 0.4 1 d D U P K 2
 H62 H 0.337487 0.909239 0.551898 0.071 Uiso 0.4 1 calc R U P K 2
 C63 C 0.2918(11) 0.9473(9) 0.4750(7) 0.057(4) Uani 0.4 1 d D U P K 2
 H63 H 0.300768 0.997617 0.483665 0.069 Uiso 0.4 1 calc R U P K 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Zn1 Cu1 2.3666(4) . ?
 Zn1 N3 2.0778(18) . ?
 Zn1 N4 2.0856(19) . ?
 Cu1 C1 1.975(2) . ?
 N1 C1 1.340(3) . ?
 N1 C2 1.467(3) . ?
 N1 C5 1.453(3) . ?
 N2 C1 1.345(3) . ?
 N2 C4 1.474(3) . ?
 N2 C17 1.447(3) . ?
 N3 C31 1.326(3) . ?
 N3 C46 1.433(3) . ?
 N4 C29 1.316(3) . ?
 N4 C34 1.430(3) . ?
 C2 H2AA 0.9700 . ?
 C2 H2AB 0.9700 . ?
 C2 H2BC 0.9700 . ?
 C2 H2BD 0.9700 . ?
 C2 C3 1.514(3) . ?
 C2 C3A 1.524(6) . ?
 C4 H4AA 0.9700 . ?
 C4 H4AB 0.9700 . ?
 C4 H4BC 0.9700 . ?
 C4 H4BD 0.9700 . ?
 C4 C3 1.518(3) . ?
 C4 C3A 1.523(6) . ?
 C5 C6 1.403(3) . ?
 C5 C10 1.392(3) . ?
 C6 C7 1.393(3) . ?
 C6 C11 1.515(4) . ?
 C7 H7 0.9300 . ?
 C7 C8 1.374(4) . ?
 C8 H8 0.9300 . ?
 C8 C9 1.383(4) . ?
 C9 H9 0.9300 . ?
 C9 C10 1.399(3) . ?
 C10 C14 1.512(4) . ?
 C11 H11 0.9800 . ?
 C11 C12 1.523(4) . ?
 C11 C13 1.528(4) . ?
 C12 H12A 0.9600 . ?
 C12 H12B 0.9600 . ?
 C12 H12C 0.9600 . ?
 C13 H13A 0.9600 . ?
 C13 H13B 0.9600 . ?
 C13 H13C 0.9600 . ?
 C14 H14 0.9800 . ?
 C14 C15 1.530(4) . ?
 C14 C16 1.520(4) . ?
 C15 H15A 0.9600 . ?
 C15 H15B 0.9600 . ?
 C15 H15C 0.9600 . ?
 C16 H16A 0.9600 . ?
 C16 H16B 0.9600 . ?
 C16 H16C 0.9600 . ?
 C17 C18 1.402(3) . ?
 C17 C22 1.396(4) . ?
 C18 C19 1.386(4) . ?
 C18 C23 1.514(4) . ?
 C19 H19 0.9300 . ?
 C19 C20 1.381(5) . ?
 C20 H20 0.9300 . ?
 C20 C21 1.375(4) . ?
 C21 H21 0.9300 . ?
 C21 C22 1.392(4) . ?
 C22 C26 1.517(4) . ?
 C23 H23 0.9800 . ?
 C23 C24 1.531(4) . ?
 C23 C25 1.530(4) . ?
 C24 H24A 0.9600 . ?
 C24 H24B 0.9600 . ?
 C24 H24C 0.9600 . ?
 C25 H25A 0.9600 . ?
 C25 H25B 0.9600 . ?
 C25 H25C 0.9600 . ?
 C26 H26 0.9800 . ?
 C26 C27 1.516(4) . ?
 C26 C28 1.507(4) . ?
 C27 H27A 0.9600 . ?
 C27 H27B 0.9600 . ?
 C27 H27C 0.9600 . ?
 C28 H28A 0.9600 . ?
 C28 H28B 0.9600 . ?
 C28 H28C 0.9600 . ?
 C29 C30 1.403(4) . ?
 C29 C32 1.516(4) . ?
 C30 H30 0.9300 . ?
 C30 C31 1.398(3) . ?
 C31 C33 1.517(3) . ?
 C32 H32A 0.9600 . ?
 C32 H32B 0.9600 . ?
 C32 H32C 0.9600 . ?
 C33 H33A 0.9600 . ?
 C33 H33B 0.9600 . ?
 C33 H33C 0.9600 . ?
 C34 C35 1.408(4) . ?
 C34 C39 1.403(4) . ?
 C35 C36 1.395(4) . ?
 C35 C40 1.517(4) . ?
 C36 H36 0.9300 . ?
 C36 C37 1.372(4) . ?
 C37 H37 0.9300 . ?
 C37 C38 1.368(4) . ?
 C38 H38 0.9300 . ?
 C38 C39 1.385(4) . ?
 C39 C43 1.527(5) . ?
 C39 C43A 1.526(6) . ?
 C40 H40 0.9800 . ?
 C40 H40A 0.9800 . ?
 C40 C41 1.515(5) . ?
 C40 C42 1.527(5) . ?
 C40 C41A 1.518(5) . ?
 C40 C42A 1.514(5) . ?
 C46 C47 1.410(3) . ?
 C46 C51 1.404(3) . ?
 C47 C48 1.391(4) . ?
 C47 C52 1.524(4) . ?
 C48 H48 0.9300 . ?
 C48 C49 1.378(4) . ?
 C49 H49 0.9300 . ?
 C49 C50 1.375(4) . ?
 C50 H50 0.9300 . ?
 C50 C51 1.394(3) . ?
 C51 C55 1.528(3) . ?
 C52 H52 0.9800 . ?
 C52 C53 1.523(4) . ?
 C52 C54 1.523(4) . ?
 C53 H53A 0.9600 . ?
 C53 H53B 0.9600 . ?
 C53 H53C 0.9600 . ?
 C54 H54A 0.9600 . ?
 C54 H54B 0.9600 . ?
 C54 H54C 0.9600 . ?
 C55 H55 0.9800 . ?
 C55 C56 1.514(4) . ?
 C55 C57 1.520(4) . ?
 C56 H56A 0.9600 . ?
 C56 H56B 0.9600 . ?
 C56 H56C 0.9600 . ?
 C57 H57A 0.9600 . ?
 C57 H57B 0.9600 . ?
 C57 H57C 0.9600 . ?
 C3 H3A 0.9700 . ?
 C3 H3B 0.9700 . ?
 C41 H41A 0.9600 . ?
 C41 H41B 0.9600 . ?
 C41 H41C 0.9600 . ?
 C42 H42A 0.9600 . ?
 C42 H42B 0.9600 . ?
 C42 H42C 0.9600 . ?
 C43 H43 0.9800 . ?
 C43 C44 1.512(5) . ?
 C43 C45 1.520(5) . ?
 C44 H44A 0.9600 . ?
 C44 H44B 0.9600 . ?
 C44 H44C 0.9600 . ?
 C45 H45A 0.9600 . ?
 C45 H45B 0.9600 . ?
 C45 H45C 0.9600 . ?
 C3A H3AA 0.9700 . ?
 C3A H3AB 0.9700 . ?
 C41A H41D 0.9600 . ?
 C41A H41E 0.9600 . ?
 C41A H41F 0.9600 . ?
 C42A H42D 0.9600 . ?
 C42A H42E 0.9600 . ?
 C42A H42F 0.9600 . ?
 C43A H43A 0.9800 . ?
 C43A C44A 1.514(5) . ?
 C43A C45A 1.516(5) . ?
 C44A H44D 0.9600 . ?
 C44A H44E 0.9600 . ?
 C44A H44F 0.9600 . ?
 C45A H45D 0.9600 . ?
 C45A H45E 0.9600 . ?
 C45A H45F 0.9600 . ?
 C58A H58A 0.9300 . ?
 C58A C59A 1.374(5) . ?
 C58A C63A 1.376(4) . ?
 C59A H59A 0.9300 . ?
 C59A C60A 1.370(5) . ?
 C60A H60A 0.9300 . ?
 C60A C61A 1.371(5) . ?
 C61A H61A 0.9300 . ?
 C61A C62A 1.371(5) . ?
 C62A H62A 0.9300 . ?
 C62A C63A 1.374(5) . ?
 C63A H63A 0.9300 . ?
 C58 H58 0.9300 . ?
 C58 C59 1.373(5) . ?
 C58 C63 1.376(5) . ?
 C59 H59 0.9300 . ?
 C59 C60 1.372(5) . ?
 C60 H60 0.9300 . ?
 C60 C61 1.372(5) . ?
 C61 H61 0.9300 . ?
 C61 C62 1.370(5) . ?
 C62 H62 0.9300 . ?
 C62 C63 1.370(5) . ?
 C63 H63 0.9300 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 N3 Zn1 Cu1 136.37(5) . . ?
 N3 Zn1 N4 89.01(8) . . ?
 N4 Zn1 Cu1 134.52(6) . . ?
 C1 Cu1 Zn1 178.63(7) . . ?
 C1 N1 C2 126.04(19) . . ?
 C1 N1 C5 120.39(18) . . ?
 C5 N1 C2 113.57(18) . . ?
 C1 N2 C4 125.33(19) . . ?
 C1 N2 C17 120.22(19) . . ?
 C17 N2 C4 113.80(18) . . ?
 C31 N3 Zn1 126.62(16) . . ?
 C31 N3 C46 118.08(19) . . ?
 C46 N3 Zn1 115.29(14) . . ?
 C29 N4 Zn1 126.92(17) . . ?
 C29 N4 C34 118.9(2) . . ?
 C34 N4 Zn1 114.06(15) . . ?
 N1 C1 Cu1 122.61(16) . . ?
 N1 C1 N2 115.7(2) . . ?
 N2 C1 Cu1 121.71(16) . . ?
 N1 C2 H2AA 109.7 . . ?
 N1 C2 H2AB 109.7 . . ?
 N1 C2 H2BC 110.1 . . ?
 N1 C2 H2BD 110.1 . . ?
 N1 C2 C3 109.8(2) . . ?
 N1 C2 C3A 108.0(6) . . ?
 H2AA C2 H2AB 108.2 . . ?
 H2BC C2 H2BD 108.4 . . ?
 C3 C2 H2AA 109.7 . . ?
 C3 C2 H2AB 109.7 . . ?
 C3A C2 H2BC 110.1 . . ?
 C3A C2 H2BD 110.1 . . ?
 N2 C4 H4AA 109.7 . . ?
 N2 C4 H4AB 109.7 . . ?
 N2 C4 H4BC 110.0 . . ?
 N2 C4 H4BD 110.0 . . ?
 N2 C4 C3 109.84(19) . . ?
 N2 C4 C3A 108.3(7) . . ?
 H4AA C4 H4AB 108.2 . . ?
 H4BC C4 H4BD 108.4 . . ?
 C3 C4 H4AA 109.7 . . ?
 C3 C4 H4AB 109.7 . . ?
 C3A C4 H4BC 110.0 . . ?
 C3A C4 H4BD 110.0 . . ?
 C6 C5 N1 118.7(2) . . ?
 C10 C5 N1 118.2(2) . . ?
 C10 C5 C6 122.8(2) . . ?
 C5 C6 C11 122.6(2) . . ?
 C7 C6 C5 117.2(2) . . ?
 C7 C6 C11 120.2(2) . . ?
 C6 C7 H7 119.4 . . ?
 C8 C7 C6 121.2(2) . . ?
 C8 C7 H7 119.4 . . ?
 C7 C8 H8 119.7 . . ?
 C7 C8 C9 120.6(2) . . ?
 C9 C8 H8 119.7 . . ?
 C8 C9 H9 119.7 . . ?
 C8 C9 C10 120.7(2) . . ?
 C10 C9 H9 119.7 . . ?
 C5 C10 C9 117.5(2) . . ?
 C5 C10 C14 121.8(2) . . ?
 C9 C10 C14 120.7(2) . . ?
 C6 C11 H11 107.6 . . ?
 C6 C11 C12 111.0(2) . . ?
 C6 C11 C13 111.8(2) . . ?
 C12 C11 H11 107.6 . . ?
 C12 C11 C13 110.9(2) . . ?
 C13 C11 H11 107.6 . . ?
 C11 C12 H12A 109.5 . . ?
 C11 C12 H12B 109.5 . . ?
 C11 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C11 C13 H13A 109.5 . . ?
 C11 C13 H13B 109.5 . . ?
 C11 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C10 C14 H14 107.9 . . ?
 C10 C14 C15 110.3(2) . . ?
 C10 C14 C16 112.4(2) . . ?
 C15 C14 H14 107.9 . . ?
 C16 C14 H14 107.9 . . ?
 C16 C14 C15 110.1(2) . . ?
 C14 C15 H15A 109.5 . . ?
 C14 C15 H15B 109.5 . . ?
 C14 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 C14 C16 H16A 109.5 . . ?
 C14 C16 H16B 109.5 . . ?
 C14 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C18 C17 N2 118.7(2) . . ?
 C22 C17 N2 118.5(2) . . ?
 C22 C17 C18 122.5(2) . . ?
 C17 C18 C23 121.5(2) . . ?
 C19 C18 C17 117.5(2) . . ?
 C19 C18 C23 121.0(2) . . ?
 C18 C19 H19 119.4 . . ?
 C20 C19 C18 121.1(3) . . ?
 C20 C19 H19 119.4 . . ?
 C19 C20 H20 119.8 . . ?
 C21 C20 C19 120.4(3) . . ?
 C21 C20 H20 119.8 . . ?
 C20 C21 H21 119.5 . . ?
 C20 C21 C22 121.1(3) . . ?
 C22 C21 H21 119.5 . . ?
 C17 C22 C26 122.6(2) . . ?
 C21 C22 C17 117.5(2) . . ?
 C21 C22 C26 119.8(2) . . ?
 C18 C23 H23 107.6 . . ?
 C18 C23 C24 113.8(2) . . ?
 C18 C23 C25 110.5(2) . . ?
 C24 C23 H23 107.6 . . ?
 C25 C23 H23 107.6 . . ?
 C25 C23 C24 109.6(2) . . ?
 C23 C24 H24A 109.5 . . ?
 C23 C24 H24B 109.5 . . ?
 C23 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 C23 C25 H25A 109.5 . . ?
 C23 C25 H25B 109.5 . . ?
 C23 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C22 C26 H26 107.8 . . ?
 C27 C26 C22 111.2(3) . . ?
 C27 C26 H26 107.8 . . ?
 C28 C26 C22 111.3(3) . . ?
 C28 C26 H26 107.8 . . ?
 C28 C26 C27 110.9(3) . . ?
 C26 C27 H27A 109.5 . . ?
 C26 C27 H27B 109.5 . . ?
 C26 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 C26 C28 H28A 109.5 . . ?
 C26 C28 H28B 109.5 . . ?
 C26 C28 H28C 109.5 . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?
 N4 C29 C30 124.2(2) . . ?
 N4 C29 C32 120.4(2) . . ?
 C30 C29 C32 115.4(2) . . ?
 C29 C30 H30 115.8 . . ?
 C31 C30 C29 128.4(2) . . ?
 C31 C30 H30 115.8 . . ?
 N3 C31 C30 124.5(2) . . ?
 N3 C31 C33 119.6(2) . . ?
 C30 C31 C33 115.8(2) . . ?
 C29 C32 H32A 109.5 . . ?
 C29 C32 H32B 109.5 . . ?
 C29 C32 H32C 109.5 . . ?
 H32A C32 H32B 109.5 . . ?
 H32A C32 H32C 109.5 . . ?
 H32B C32 H32C 109.5 . . ?
 C31 C33 H33A 109.5 . . ?
 C31 C33 H33B 109.5 . . ?
 C31 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 C35 C34 N4 119.9(2) . . ?
 C39 C34 N4 119.4(2) . . ?
 C39 C34 C35 120.6(2) . . ?
 C34 C35 C40 121.1(3) . . ?
 C36 C35 C34 117.9(3) . . ?
 C36 C35 C40 121.0(3) . . ?
 C35 C36 H36 119.3 . . ?
 C37 C36 C35 121.3(3) . . ?
 C37 C36 H36 119.3 . . ?
 C36 C37 H37 119.9 . . ?
 C38 C37 C36 120.1(3) . . ?
 C38 C37 H37 119.9 . . ?
 C37 C38 H38 119.4 . . ?
 C37 C38 C39 121.3(3) . . ?
 C39 C38 H38 119.4 . . ?
 C34 C39 C43 122.2(6) . . ?
 C34 C39 C43A 119.7(8) . . ?
 C38 C39 C34 118.6(3) . . ?
 C38 C39 C43 118.7(6) . . ?
 C38 C39 C43A 121.6(8) . . ?
 C35 C40 H40 107.8 . . ?
 C35 C40 H40A 107.1 . . ?
 C35 C40 C42 109.9(6) . . ?
 C35 C40 C41A 110.1(9) . . ?
 C41 C40 C35 112.4(7) . . ?
 C41 C40 H40 107.8 . . ?
 C41 C40 C42 111.0(7) . . ?
 C42 C40 H40 107.8 . . ?
 C41A C40 H40A 107.1 . . ?
 C42A C40 C35 117.5(11) . . ?
 C42A C40 H40A 107.1 . . ?
 C42A C40 C41A 107.4(13) . . ?
 C47 C46 N3 119.6(2) . . ?
 C51 C46 N3 119.3(2) . . ?
 C51 C46 C47 121.1(2) . . ?
 C46 C47 C52 121.4(2) . . ?
 C48 C47 C46 118.0(2) . . ?
 C48 C47 C52 120.6(2) . . ?
 C47 C48 H48 119.3 . . ?
 C49 C48 C47 121.3(2) . . ?
 C49 C48 H48 119.3 . . ?
 C48 C49 H49 120.0 . . ?
 C50 C49 C48 120.1(2) . . ?
 C50 C49 H49 120.0 . . ?
 C49 C50 H50 119.4 . . ?
 C49 C50 C51 121.3(2) . . ?
 C51 C50 H50 119.4 . . ?
 C46 C51 C55 121.5(2) . . ?
 C50 C51 C46 118.1(2) . . ?
 C50 C51 C55 120.3(2) . . ?
 C47 C52 H52 107.6 . . ?
 C53 C52 C47 110.5(2) . . ?
 C53 C52 H52 107.6 . . ?
 C53 C52 C54 110.0(2) . . ?
 C54 C52 C47 113.4(2) . . ?
 C54 C52 H52 107.6 . . ?
 C52 C53 H53A 109.5 . . ?
 C52 C53 H53B 109.5 . . ?
 C52 C53 H53C 109.5 . . ?
 H53A C53 H53B 109.5 . . ?
 H53A C53 H53C 109.5 . . ?
 H53B C53 H53C 109.5 . . ?
 C52 C54 H54A 109.5 . . ?
 C52 C54 H54B 109.5 . . ?
 C52 C54 H54C 109.5 . . ?
 H54A C54 H54B 109.5 . . ?
 H54A C54 H54C 109.5 . . ?
 H54B C54 H54C 109.5 . . ?
 C51 C55 H55 107.4 . . ?
 C56 C55 C51 111.0(2) . . ?
 C56 C55 H55 107.4 . . ?
 C56 C55 C57 109.9(2) . . ?
 C57 C55 C51 113.6(2) . . ?
 C57 C55 H55 107.4 . . ?
 C55 C56 H56A 109.5 . . ?
 C55 C56 H56B 109.5 . . ?
 C55 C56 H56C 109.5 . . ?
 H56A C56 H56B 109.5 . . ?
 H56A C56 H56C 109.5 . . ?
 H56B C56 H56C 109.5 . . ?
 C55 C57 H57A 109.5 . . ?
 C55 C57 H57B 109.5 . . ?
 C55 C57 H57C 109.5 . . ?
 H57A C57 H57B 109.5 . . ?
 H57A C57 H57C 109.5 . . ?
 H57B C57 H57C 109.5 . . ?
 C2 C3 C4 108.1(2) . . ?
 C2 C3 H3A 110.1 . . ?
 C2 C3 H3B 110.1 . . ?
 C4 C3 H3A 110.1 . . ?
 C4 C3 H3B 110.1 . . ?
 H3A C3 H3B 108.4 . . ?
 C40 C41 H41A 109.5 . . ?
 C40 C41 H41B 109.5 . . ?
 C40 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 C40 C42 H42A 109.5 . . ?
 C40 C42 H42B 109.5 . . ?
 C40 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 C39 C43 H43 107.1 . . ?
 C44 C43 C39 110.4(7) . . ?
 C44 C43 H43 107.1 . . ?
 C44 C43 C45 112.3(8) . . ?
 C45 C43 C39 112.6(6) . . ?
 C45 C43 H43 107.1 . . ?
 C43 C44 H44A 109.5 . . ?
 C43 C44 H44B 109.5 . . ?
 C43 C44 H44C 109.5 . . ?
 H44A C44 H44B 109.5 . . ?
 H44A C44 H44C 109.5 . . ?
 H44B C44 H44C 109.5 . . ?
 C43 C45 H45A 109.5 . . ?
 C43 C45 H45B 109.5 . . ?
 C43 C45 H45C 109.5 . . ?
 H45A C45 H45B 109.5 . . ?
 H45A C45 H45C 109.5 . . ?
 H45B C45 H45C 109.5 . . ?
 C2 C3A H3AA 110.2 . . ?
 C2 C3A H3AB 110.2 . . ?
 C4 C3A C2 107.3(5) . . ?
 C4 C3A H3AA 110.2 . . ?
 C4 C3A H3AB 110.2 . . ?
 H3AA C3A H3AB 108.5 . . ?
 C40 C41A H41D 109.5 . . ?
 C40 C41A H41E 109.5 . . ?
 C40 C41A H41F 109.5 . . ?
 H41D C41A H41E 109.5 . . ?
 H41D C41A H41F 109.5 . . ?
 H41E C41A H41F 109.5 . . ?
 C40 C42A H42D 109.5 . . ?
 C40 C42A H42E 109.5 . . ?
 C40 C42A H42F 109.5 . . ?
 H42D C42A H42E 109.5 . . ?
 H42D C42A H42F 109.5 . . ?
 H42E C42A H42F 109.5 . . ?
 C39 C43A H43A 107.5 . . ?
 C44A C43A C39 112.8(10) . . ?
 C44A C43A H43A 107.5 . . ?
 C44A C43A C45A 109.8(11) . . ?
 C45A C43A C39 111.4(10) . . ?
 C45A C43A H43A 107.5 . . ?
 C43A C44A H44D 109.5 . . ?
 C43A C44A H44E 109.5 . . ?
 C43A C44A H44F 109.5 . . ?
 H44D C44A H44E 109.5 . . ?
 H44D C44A H44F 109.5 . . ?
 H44E C44A H44F 109.5 . . ?
 C43A C45A H45D 109.5 . . ?
 C43A C45A H45E 109.5 . . ?
 C43A C45A H45F 109.5 . . ?
 H45D C45A H45E 109.5 . . ?
 H45D C45A H45F 109.5 . . ?
 H45E C45A H45F 109.5 . . ?
 C59A C58A H58A 121.6 . . ?
 C59A C58A C63A 116.9(9) . . ?
 C63A C58A H58A 121.6 . . ?
 C58A C59A H59A 118.1 . . ?
 C60A C59A C58A 123.8(10) . . ?
 C60A C59A H59A 118.1 . . ?
 C59A C60A H60A 121.6 . . ?
 C59A C60A C61A 116.7(13) . . ?
 C61A C60A H60A 121.6 . . ?
 C60A C61A H61A 118.8 . . ?
 C62A C61A C60A 122.3(14) . . ?
 C62A C61A H61A 118.8 . . ?
 C61A C62A H62A 120.7 . . ?
 C61A C62A C63A 118.5(12) . . ?
 C63A C62A H62A 120.7 . . ?
 C58A C63A H63A 119.1 . . ?
 C62A C63A C58A 121.7(11) . . ?
 C62A C63A H63A 119.1 . . ?
 C59 C58 H58 120.4 . . ?
 C59 C58 C63 119.3(14) . . ?
 C63 C58 H58 120.4 . . ?
 C58 C59 H59 121.1 . . ?
 C60 C59 C58 117.7(16) . . ?
 C60 C59 H59 121.1 . . ?
 C59 C60 H60 118.2 . . ?
 C61 C60 C59 124(2) . . ?
 C61 C60 H60 118.2 . . ?
 C60 C61 H61 121.1 . . ?
 C62 C61 C60 118(2) . . ?
 C62 C61 H61 121.1 . . ?
 C61 C62 H62 120.2 . . ?
 C63 C62 C61 119.5(18) . . ?
 C63 C62 H62 120.2 . . ?
 C58 C63 H63 119.0 . . ?
 C62 C63 C58 122.0(15) . . ?
 C62 C63 H63 119.0 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Zn1 N3 C31 C30 1.4(3) . . . . ?
 Zn1 N3 C31 C33 -176.83(17) . . . . ?
 Zn1 N3 C46 C47 -95.1(2) . . . . ?
 Zn1 N3 C46 C51 82.7(2) . . . . ?
 Zn1 N4 C29 C30 3.3(4) . . . . ?
 Zn1 N4 C29 C32 -177.8(2) . . . . ?
 Zn1 N4 C34 C35 -88.3(2) . . . . ?
 Zn1 N4 C34 C39 88.7(2) . . . . ?
 N1 C2 C3 C4 -52.4(3) . . . . ?
 N1 C2 C3A C4 56.2(12) . . . . ?
 N1 C5 C6 C7 174.2(2) . . . . ?
 N1 C5 C6 C11 -6.3(3) . . . . ?
 N1 C5 C10 C9 -173.3(2) . . . . ?
 N1 C5 C10 C14 7.7(3) . . . . ?
 N2 C4 C3 C2 52.6(3) . . . . ?
 N2 C4 C3A C2 -56.2(12) . . . . ?
 N2 C17 C18 C19 174.4(2) . . . . ?
 N2 C17 C18 C23 -6.8(3) . . . . ?
 N2 C17 C22 C21 -173.9(2) . . . . ?
 N2 C17 C22 C26 5.1(3) . . . . ?
 N3 C46 C47 C48 175.7(2) . . . . ?
 N3 C46 C47 C52 -3.6(3) . . . . ?
 N3 C46 C51 C50 -173.9(2) . . . . ?
 N3 C46 C51 C55 6.5(3) . . . . ?
 N4 C29 C30 C31 2.4(4) . . . . ?
 N4 C34 C35 C36 175.2(2) . . . . ?
 N4 C34 C35 C40 -4.4(4) . . . . ?
 N4 C34 C39 C38 -174.6(2) . . . . ?
 N4 C34 C39 C43 12.7(5) . . . . ?
 N4 C34 C39 C43A 2.7(8) . . . . ?
 C1 N1 C2 C3 28.7(3) . . . . ?
 C1 N1 C2 C3A -28.7(6) . . . . ?
 C1 N1 C5 C6 89.4(3) . . . . ?
 C1 N1 C5 C10 -96.7(3) . . . . ?
 C1 N2 C4 C3 -29.0(3) . . . . ?
 C1 N2 C4 C3A 28.4(6) . . . . ?
 C1 N2 C17 C18 104.0(3) . . . . ?
 C1 N2 C17 C22 -82.3(3) . . . . ?
 C2 N1 C1 Cu1 178.10(19) . . . . ?
 C2 N1 C1 N2 -1.8(3) . . . . ?
 C2 N1 C5 C6 -90.3(3) . . . . ?
 C2 N1 C5 C10 83.7(3) . . . . ?
 C4 N2 C1 Cu1 -177.90(18) . . . . ?
 C4 N2 C1 N1 2.0(3) . . . . ?
 C4 N2 C17 C18 -84.9(3) . . . . ?
 C4 N2 C17 C22 88.9(3) . . . . ?
 C5 N1 C1 Cu1 -1.5(3) . . . . ?
 C5 N1 C1 N2 178.7(2) . . . . ?
 C5 N1 C2 C3 -151.8(2) . . . . ?
 C5 N1 C2 C3A 150.9(6) . . . . ?
 C5 C6 C7 C8 -1.0(4) . . . . ?
 C5 C6 C11 C12 -118.7(3) . . . . ?
 C5 C6 C11 C13 116.9(3) . . . . ?
 C5 C10 C14 C15 104.0(3) . . . . ?
 C5 C10 C14 C16 -132.7(2) . . . . ?
 C6 C5 C10 C9 0.4(4) . . . . ?
 C6 C5 C10 C14 -178.6(2) . . . . ?
 C6 C7 C8 C9 0.4(4) . . . . ?
 C7 C6 C11 C12 60.7(3) . . . . ?
 C7 C6 C11 C13 -63.7(3) . . . . ?
 C7 C8 C9 C10 0.6(4) . . . . ?
 C8 C9 C10 C5 -1.0(4) . . . . ?
 C8 C9 C10 C14 178.0(2) . . . . ?
 C9 C10 C14 C15 -75.0(3) . . . . ?
 C9 C10 C14 C16 48.4(3) . . . . ?
 C10 C5 C6 C7 0.6(3) . . . . ?
 C10 C5 C6 C11 -180.0(2) . . . . ?
 C11 C6 C7 C8 179.6(2) . . . . ?
 C17 N2 C1 Cu1 -7.8(3) . . . . ?
 C17 N2 C1 N1 172.1(2) . . . . ?
 C17 N2 C4 C3 160.4(2) . . . . ?
 C17 N2 C4 C3A -142.2(6) . . . . ?
 C17 C18 C19 C20 -0.9(4) . . . . ?
 C17 C18 C23 C24 153.2(2) . . . . ?
 C17 C18 C23 C25 -83.0(3) . . . . ?
 C17 C22 C26 C27 -120.1(3) . . . . ?
 C17 C22 C26 C28 115.8(3) . . . . ?
 C18 C17 C22 C21 -0.4(4) . . . . ?
 C18 C17 C22 C26 178.6(2) . . . . ?
 C18 C19 C20 C21 0.5(5) . . . . ?
 C19 C18 C23 C24 -28.1(4) . . . . ?
 C19 C18 C23 C25 95.7(3) . . . . ?
 C19 C20 C21 C22 0.1(5) . . . . ?
 C20 C21 C22 C17 -0.1(4) . . . . ?
 C20 C21 C22 C26 -179.1(3) . . . . ?
 C21 C22 C26 C27 58.9(4) . . . . ?
 C21 C22 C26 C28 -65.3(3) . . . . ?
 C22 C17 C18 C19 0.9(4) . . . . ?
 C22 C17 C18 C23 179.7(2) . . . . ?
 C23 C18 C19 C20 -179.7(3) . . . . ?
 C29 N4 C34 C35 94.9(3) . . . . ?
 C29 N4 C34 C39 -88.0(3) . . . . ?
 C29 C30 C31 N3 -5.0(4) . . . . ?
 C29 C30 C31 C33 173.3(3) . . . . ?
 C31 N3 C46 C47 85.9(3) . . . . ?
 C31 N3 C46 C51 -96.3(3) . . . . ?
 C32 C29 C30 C31 -176.6(3) . . . . ?
 C34 N4 C29 C30 179.6(2) . . . . ?
 C34 N4 C29 C32 -1.4(4) . . . . ?
 C34 C35 C36 C37 0.1(4) . . . . ?
 C34 C35 C40 C41 104.8(5) . . . . ?
 C34 C35 C40 C42 -131.0(5) . . . . ?
 C34 C35 C40 C41A 127.9(7) . . . . ?
 C34 C35 C40 C42A -108.8(10) . . . . ?
 C34 C39 C43 C44 -116.2(8) . . . . ?
 C34 C39 C43 C45 117.5(7) . . . . ?
 C34 C39 C43A C44A -96.8(12) . . . . ?
 C34 C39 C43A C45A 139.2(10) . . . . ?
 C35 C34 C39 C38 2.5(4) . . . . ?
 C35 C34 C39 C43 -170.3(5) . . . . ?
 C35 C34 C39 C43A 179.7(7) . . . . ?
 C35 C36 C37 C38 1.1(5) . . . . ?
 C36 C35 C40 C41 -74.8(5) . . . . ?
 C36 C35 C40 C42 49.4(6) . . . . ?
 C36 C35 C40 C41A -51.6(7) . . . . ?
 C36 C35 C40 C42A 71.7(10) . . . . ?
 C36 C37 C38 C39 -0.5(5) . . . . ?
 C37 C38 C39 C34 -1.3(4) . . . . ?
 C37 C38 C39 C43 171.7(5) . . . . ?
 C37 C38 C39 C43A -178.5(7) . . . . ?
 C38 C39 C43 C44 71.1(8) . . . . ?
 C38 C39 C43 C45 -55.3(10) . . . . ?
 C38 C39 C43A C44A 80.4(12) . . . . ?
 C38 C39 C43A C45A -43.6(15) . . . . ?
 C39 C34 C35 C36 -1.9(4) . . . . ?
 C39 C34 C35 C40 178.6(2) . . . . ?
 C40 C35 C36 C37 179.6(3) . . . . ?
 C46 N3 C31 C30 -179.7(2) . . . . ?
 C46 N3 C31 C33 2.0(3) . . . . ?
 C46 C47 C48 C49 -0.8(4) . . . . ?
 C46 C47 C52 C53 95.5(3) . . . . ?
 C46 C47 C52 C54 -140.5(2) . . . . ?
 C46 C51 C55 C56 -101.2(3) . . . . ?
 C46 C51 C55 C57 134.3(2) . . . . ?
 C47 C46 C51 C50 3.9(3) . . . . ?
 C47 C46 C51 C55 -175.7(2) . . . . ?
 C47 C48 C49 C50 1.8(4) . . . . ?
 C48 C47 C52 C53 -83.7(3) . . . . ?
 C48 C47 C52 C54 40.3(3) . . . . ?
 C48 C49 C50 C51 0.1(4) . . . . ?
 C49 C50 C51 C46 -2.9(4) . . . . ?
 C49 C50 C51 C55 176.7(2) . . . . ?
 C50 C51 C55 C56 79.2(3) . . . . ?
 C50 C51 C55 C57 -45.2(3) . . . . ?
 C51 C46 C47 C48 -2.1(3) . . . . ?
 C51 C46 C47 C52 178.6(2) . . . . ?
 C52 C47 C48 C49 178.5(2) . . . . ?
 C58A C59A C60A C61A 0(3) . . . . ?
 C59A C58A C63A C62A 0.8(17) . . . . ?
 C59A C60A C61A C62A 1(3) . . . . ?
 C60A C61A C62A C63A -1(3) . . . . ?
 C61A C62A C63A C58A 0(2) . . . . ?
 C63A C58A C59A C60A -0.9(19) . . . . ?
 C58 C59 C60 C61 1(4) . . . . ?
 C59 C58 C63 C62 1(3) . . . . ?
 C59 C60 C61 C62 0(4) . . . . ?
 C60 C61 C62 C63 -1(4) . . . . ?
 C61 C62 C63 C58 1(3) . . . . ?
 C63 C58 C59 C60 -2(3) . . . . ?

#===end
data_e20djl03
_audit_creation_date               2021-10-21
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelxl_version_number             2014-3
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety           'C36 H51 Cu N2 Si'
_chemical_formula_sum              'C36 H51 Cu N2 Si'
_chemical_formula_weight           603.41
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/n 1'
_space_group_name_Hall             '-P 2yn'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                     13.3915(4)
_cell_length_b                     16.0695(5)
_cell_length_c                     16.3996(4)
_cell_angle_alpha                  90
_cell_angle_beta                   91.806(2)
_cell_angle_gamma                  90
_cell_volume                       3527.35(17)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      10257
_cell_measurement_temperature      149.98(11)
_cell_measurement_theta_max        29.0910
_cell_measurement_theta_min        3.1600
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.678
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.82710
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.136
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1296
_exptl_crystal_size_max            0.326
_exptl_crystal_size_mid            0.255
_exptl_crystal_size_min            0.163
_exptl_special_details
;
 ?
;
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0308
_diffrn_reflns_av_unetI/netI       0.0367
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.884
_diffrn_reflns_limit_h_max         17
_diffrn_reflns_limit_h_min         -18
_diffrn_reflns_limit_k_max         21
_diffrn_reflns_limit_k_min         -22
_diffrn_reflns_limit_l_max         21
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              34771
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.884
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           30.291
_diffrn_reflns_theta_min           2.790
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        149.98(11)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   8.0734
_diffrn_detector_type              EosS2
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.884
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'New Xcalibur, EosS2'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  7002
_reflns_number_total               9344
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.477
_refine_diff_density_min           -0.405
_refine_diff_density_rms           0.051
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.014
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       371
_refine_ls_number_reflns           9344
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0632
_refine_ls_R_factor_gt             0.0405
_refine_ls_restrained_S_all        1.014
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0455P)²+1.4362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0942
_refine_ls_wR_factor_ref           0.1048
_refine_special_details
;
 ?
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Cu1 Cu 0.70882(2) 0.24569(2) 0.56196(2) 0.02642(7) Uani 1 1 d . . . . .
 Si1 Si 0.62494(4) 0.22234(3) 0.67758(3) 0.03031(12) Uani 1 1 d . . . . .
 N1 N 0.85739(10) 0.31152(9) 0.45536(8) 0.0233(3) Uani 1 1 d . . . . .
 N2 N 0.72152(11) 0.25406(8) 0.38817(8) 0.0239(3) Uani 1 1 d . . . . .
 C1 C 0.76948(12) 0.27256(10) 0.45912(10) 0.0223(3) Uani 1 1 d . . . . .
 C2 C 0.90318(13) 0.34173(12) 0.38037(10) 0.0307(4) Uani 1 1 d . . . . .
 H2A H 0.9556 0.3023 0.3638 0.037 Uiso 1 1 calc R U . . .
 H2B H 0.9349 0.3965 0.3908 0.037 Uiso 1 1 calc R U . . .
 C3 C 0.82475(14) 0.34981(12) 0.31259(10) 0.0312(4) Uani 1 1 d . . . . .
 H3A H 0.8574 0.3591 0.2600 0.037 Uiso 1 1 calc R U . . .
 H3B H 0.7813 0.3982 0.3231 0.037 Uiso 1 1 calc R U . . .
 C4 C 0.76229(14) 0.27129(12) 0.30771(10) 0.0294(4) Uani 1 1 d . . . . .
 H4A H 0.7070 0.2784 0.2668 0.035 Uiso 1 1 calc R U . . .
 H4B H 0.8040 0.2240 0.2906 0.035 Uiso 1 1 calc R U . . .
 C5 C 0.91256(12) 0.32829(11) 0.53093(10) 0.0242(3) Uani 1 1 d . . . . .
 C6 C 0.98666(15) 0.27180(12) 0.55673(11) 0.0334(4) Uani 1 1 d . . . . .
 C7 C 1.04046(16) 0.28996(14) 0.62836(12) 0.0409(5) Uani 1 1 d . . . . .
 H7 H 1.0917 0.2530 0.6469 0.049 Uiso 1 1 calc R U . . .
 C8 C 1.02103(15) 0.36051(13) 0.67324(12) 0.0394(5) Uani 1 1 d . . . . .
 H8 H 1.0583 0.3715 0.7223 0.047 Uiso 1 1 calc R U . . .
 C9 C 0.94736(14) 0.41507(12) 0.64662(11) 0.0338(4) Uani 1 1 d . . . . .
 H9 H 0.9343 0.4634 0.6779 0.041 Uiso 1 1 calc R U . . .
 C10 C 0.89181(12) 0.40065(11) 0.57466(10) 0.0260(3) Uani 1 1 d . . . . .
 C11 C 1.00650(19) 0.19165(14) 0.51113(13) 0.0498(6) Uani 1 1 d . . . . .
 H11 H 0.9672 0.1934 0.4583 0.060 Uiso 1 1 calc R U . . .
 C12 C 1.1160(2) 0.18129(19) 0.49189(16) 0.0712(9) Uani 1 1 d . . . . .
 H12A H 1.1399 0.2317 0.4652 0.107 Uiso 1 1 calc R U . . .
 H12B H 1.1237 0.1335 0.4554 0.107 Uiso 1 1 calc R U . . .
 H12C H 1.1550 0.1719 0.5426 0.107 Uiso 1 1 calc R U . . .
 C13 C 0.9702(3) 0.11757(17) 0.5597(2) 0.0820(9) Uani 1 1 d . . . . .
 H13A H 1.0116 0.1115 0.6097 0.123 Uiso 1 1 calc R U . . .
 H13B H 0.9749 0.0669 0.5268 0.123 Uiso 1 1 calc R U . . .
 H13C H 0.9005 0.1265 0.5740 0.123 Uiso 1 1 calc R U . . .
 C14 C 0.81045(13) 0.46140(11) 0.54834(12) 0.0319(4) Uani 1 1 d . . . . .
 H14 H 0.7808 0.4418 0.4950 0.038 Uiso 1 1 calc R U . . .
 C15 C 0.85162(17) 0.54927(13) 0.53575(16) 0.0485(5) Uani 1 1 d . . . . .
 H15A H 0.8811 0.5700 0.5873 0.073 Uiso 1 1 calc R U . . .
 H15B H 0.7972 0.5863 0.5175 0.073 Uiso 1 1 calc R U . . .
 H15C H 0.9028 0.5478 0.4944 0.073 Uiso 1 1 calc R U . . .
 C16 C 0.72736(15) 0.46327(14) 0.61007(15) 0.0472(5) Uani 1 1 d . . . . .
 H16A H 0.7015 0.4068 0.6177 0.071 Uiso 1 1 calc R U . . .
 H16B H 0.6732 0.4996 0.5898 0.071 Uiso 1 1 calc R U . . .
 H16C H 0.7540 0.4846 0.6623 0.071 Uiso 1 1 calc R U . . .
 C17 C 0.62638(13) 0.21190(11) 0.39082(10) 0.0284(4) Uani 1 1 d . . . . .
 C18 C 0.62344(16) 0.12601(12) 0.40362(11) 0.0363(4) Uani 1 1 d . . . . .
 C19 C 0.52929(18) 0.08825(14) 0.40639(14) 0.0496(6) Uani 1 1 d . . . . .
 H19 H 0.5250 0.0300 0.4155 0.060 Uiso 1 1 calc R U . . .
 C20 C 0.44305(18) 0.13401(16) 0.39618(15) 0.0555(6) Uani 1 1 d . . . . .
 H20 H 0.3799 0.1073 0.3984 0.067 Uiso 1 1 calc R U . . .
 C21 C 0.44781(16) 0.21799(16) 0.38280(14) 0.0473(5) Uani 1 1 d . . . . .
 H21 H 0.3876 0.2488 0.3756 0.057 Uiso 1 1 calc R U . . .
 C22 C 0.53915(15) 0.25916(12) 0.37956(12) 0.0340(4) Uani 1 1 d . . . . .
 C23 C 0.71640(17) 0.07321(12) 0.41412(12) 0.0414(5) Uani 1 1 d . . . . .
 H23 H 0.7760 0.1101 0.4092 0.050 Uiso 1 1 calc R U . . .
 C24 C 0.7217(2) 0.03196(16) 0.49828(15) 0.0619(7) Uani 1 1 d . . . . .
 H24A H 0.7204 0.0749 0.5407 0.093 Uiso 1 1 calc R U . . .
 H24B H 0.7837 -0.0002 0.5043 0.093 Uiso 1 1 calc R U . . .
 H24C H 0.6643 -0.0053 0.5038 0.093 Uiso 1 1 calc R U . . .
 C25 C 0.7206(2) 0.00586(17) 0.34801(16) 0.0659(7) Uani 1 1 d . . . . .
 H25A H 0.6656 -0.0335 0.3546 0.099 Uiso 1 1 calc R U . . .
 H25B H 0.7844 -0.0238 0.3532 0.099 Uiso 1 1 calc R U . . .
 H25C H 0.7146 0.0319 0.2940 0.099 Uiso 1 1 calc R U . . .
 C26 C 0.54187(14) 0.35234(13) 0.36708(12) 0.0365(4) Uani 1 1 d . . . . .
 H26 H 0.6091 0.3669 0.3463 0.044 Uiso 1 1 calc R U . . .
 C27 C 0.5297(2) 0.39823(15) 0.44757(15) 0.0548(6) Uani 1 1 d . . . . .
 H27A H 0.4630 0.3872 0.4681 0.082 Uiso 1 1 calc R U . . .
 H27B H 0.5378 0.4582 0.4389 0.082 Uiso 1 1 calc R U . . .
 H27C H 0.5804 0.3788 0.4875 0.082 Uiso 1 1 calc R U . . .
 C28 C 0.46322(19) 0.38219(16) 0.30402(15) 0.0557(6) Uani 1 1 d . . . . .
 H28A H 0.4679 0.3490 0.2541 0.084 Uiso 1 1 calc R U . . .
 H28B H 0.4749 0.4409 0.2915 0.084 Uiso 1 1 calc R U . . .
 H28C H 0.3965 0.3757 0.3261 0.084 Uiso 1 1 calc R U . . .
 C29 C 0.6876(2) 0.2533(2) 0.77700(15) 0.0738(9) Uani 1 1 d . . . . .
 H29A H 0.7446 0.2164 0.7887 0.111 Uiso 1 1 calc R U . . .
 H29B H 0.6399 0.2488 0.8209 0.111 Uiso 1 1 calc R U . . .
 H29C H 0.7112 0.3109 0.7734 0.111 Uiso 1 1 calc R U . . .
 C30 C 0.5835(2) 0.11106(16) 0.69658(18) 0.0655(7) Uani 1 1 d . . . . .
 H30A H 0.5405 0.0922 0.6508 0.098 Uiso 1 1 calc R U . . .
 H30B H 0.5463 0.1087 0.7470 0.098 Uiso 1 1 calc R U . . .
 H30C H 0.6423 0.0749 0.7017 0.098 Uiso 1 1 calc R U . . .
 C31 C 0.50275(15) 0.28376(14) 0.67282(13) 0.0400(5) Uani 1 1 d . . . . .
 C32 C 0.42563(19) 0.26179(19) 0.61880(15) 0.0613(7) Uani 1 1 d . . . . .
 H32 H 0.4315 0.2124 0.5875 0.074 Uiso 1 1 calc R U . . .
 C33 C 0.3381(2) 0.3111(3) 0.60892(18) 0.0768(10) Uani 1 1 d . . . . .
 H33 H 0.2858 0.2943 0.5720 0.092 Uiso 1 1 calc R U . . .
 C34 C 0.3298(2) 0.3820(3) 0.6524(2) 0.0869(11) Uani 1 1 d . . . . .
 H34 H 0.2715 0.4152 0.6452 0.104 Uiso 1 1 calc R U . . .
 C35 C 0.4026(2) 0.40652(19) 0.7060(3) 0.0889(12) Uani 1 1 d . . . . .
 H35 H 0.3957 0.4564 0.7363 0.107 Uiso 1 1 calc R U . . .
 C36 C 0.48882(18) 0.35716(16) 0.7162(2) 0.0655(8) Uani 1 1 d . . . . .
 H36 H 0.5396 0.3746 0.7542 0.079 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Cu1 Si1 2.2655(5) . ?
 Cu1 C1 1.9434(16) . ?
 Si1 C29 1.878(2) . ?
 Si1 C30 1.901(3) . ?
 Si1 C31 1.910(2) . ?
 N1 C1 1.337(2) . ?
 N1 C2 1.474(2) . ?
 N1 C5 1.448(2) . ?
 N2 C1 1.345(2) . ?
 N2 C4 1.470(2) . ?
 N2 C17 1.445(2) . ?
 C2 H2A 0.9900 . ?
 C2 H2B 0.9900 . ?
 C2 C3 1.511(2) . ?
 C3 H3A 0.9900 . ?
 C3 H3B 0.9900 . ?
 C3 C4 1.515(3) . ?
 C4 H4A 0.9900 . ?
 C4 H4B 0.9900 . ?
 C5 C6 1.400(2) . ?
 C5 C10 1.399(2) . ?
 C6 C7 1.390(3) . ?
 C6 C11 1.517(3) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.381(3) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.380(3) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.394(2) . ?
 C10 C14 1.515(2) . ?
 C11 H11 1.0000 . ?
 C11 C12 1.519(4) . ?
 C11 C13 1.521(4) . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C14 H14 1.0000 . ?
 C14 C15 1.532(3) . ?
 C14 C16 1.528(3) . ?
 C15 H15A 0.9800 . ?
 C15 H15B 0.9800 . ?
 C15 H15C 0.9800 . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C17 C18 1.397(3) . ?
 C17 C22 1.401(3) . ?
 C18 C19 1.401(3) . ?
 C18 C23 1.512(3) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.375(4) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.369(3) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.393(3) . ?
 C22 C26 1.512(3) . ?
 C23 H23 1.0000 . ?
 C23 C24 1.531(3) . ?
 C23 C25 1.534(3) . ?
 C24 H24A 0.9800 . ?
 C24 H24B 0.9800 . ?
 C24 H24C 0.9800 . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C26 H26 1.0000 . ?
 C26 C27 1.525(3) . ?
 C26 C28 1.530(3) . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C28 H28A 0.9800 . ?
 C28 H28B 0.9800 . ?
 C28 H28C 0.9800 . ?
 C29 H29A 0.9800 . ?
 C29 H29B 0.9800 . ?
 C29 H29C 0.9800 . ?
 C30 H30A 0.9800 . ?
 C30 H30B 0.9800 . ?
 C30 H30C 0.9800 . ?
 C31 C32 1.385(3) . ?
 C31 C36 1.393(3) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.420(4) . ?
 C33 H33 0.9500 . ?
 C33 C34 1.350(5) . ?
 C34 H34 0.9500 . ?
 C34 C35 1.351(5) . ?
 C35 H35 0.9500 . ?
 C35 C36 1.406(4) . ?
 C36 H36 0.9500 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C1 Cu1 Si1 174.26(5) . . ?
 C29 Si1 Cu1 117.58(10) . . ?
 C29 Si1 C30 103.42(14) . . ?
 C29 Si1 C31 104.93(12) . . ?
 C30 Si1 Cu1 116.62(8) . . ?
 C30 Si1 C31 103.80(11) . . ?
 C31 Si1 Cu1 109.08(6) . . ?
 C1 N1 C2 125.67(14) . . ?
 C1 N1 C5 118.30(13) . . ?
 C5 N1 C2 116.00(13) . . ?
 C1 N2 C4 123.67(14) . . ?
 C1 N2 C17 118.37(14) . . ?
 C17 N2 C4 117.92(13) . . ?
 N1 C1 Cu1 122.48(11) . . ?
 N1 C1 N2 117.46(14) . . ?
 N2 C1 Cu1 120.04(12) . . ?
 N1 C2 H2A 109.6 . . ?
 N1 C2 H2B 109.6 . . ?
 N1 C2 C3 110.15(14) . . ?
 H2A C2 H2B 108.1 . . ?
 C3 C2 H2A 109.6 . . ?
 C3 C2 H2B 109.6 . . ?
 C2 C3 H3A 109.7 . . ?
 C2 C3 H3B 109.7 . . ?
 C2 C3 C4 109.71(15) . . ?
 H3A C3 H3B 108.2 . . ?
 C4 C3 H3A 109.7 . . ?
 C4 C3 H3B 109.7 . . ?
 N2 C4 C3 109.25(14) . . ?
 N2 C4 H4A 109.8 . . ?
 N2 C4 H4B 109.8 . . ?
 C3 C4 H4A 109.8 . . ?
 C3 C4 H4B 109.8 . . ?
 H4A C4 H4B 108.3 . . ?
 C6 C5 N1 118.39(15) . . ?
 C10 C5 N1 119.29(14) . . ?
 C10 C5 C6 122.30(15) . . ?
 C5 C6 C11 122.33(17) . . ?
 C7 C6 C5 117.57(17) . . ?
 C7 C6 C11 120.06(17) . . ?
 C6 C7 H7 119.3 . . ?
 C8 C7 C6 121.45(18) . . ?
 C8 C7 H7 119.3 . . ?
 C7 C8 H8 120.1 . . ?
 C9 C8 C7 119.85(18) . . ?
 C9 C8 H8 120.1 . . ?
 C8 C9 H9 119.4 . . ?
 C8 C9 C10 121.26(17) . . ?
 C10 C9 H9 119.4 . . ?
 C5 C10 C14 122.84(15) . . ?
 C9 C10 C5 117.56(16) . . ?
 C9 C10 C14 119.57(16) . . ?
 C6 C11 H11 107.9 . . ?
 C6 C11 C12 112.4(2) . . ?
 C6 C11 C13 110.0(2) . . ?
 C12 C11 H11 107.9 . . ?
 C12 C11 C13 110.5(2) . . ?
 C13 C11 H11 107.9 . . ?
 C11 C12 H12A 109.5 . . ?
 C11 C12 H12B 109.5 . . ?
 C11 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C11 C13 H13A 109.5 . . ?
 C11 C13 H13B 109.5 . . ?
 C11 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C10 C14 H14 107.9 . . ?
 C10 C14 C15 111.94(15) . . ?
 C10 C14 C16 110.85(17) . . ?
 C15 C14 H14 107.9 . . ?
 C16 C14 H14 107.9 . . ?
 C16 C14 C15 110.11(17) . . ?
 C14 C15 H15A 109.5 . . ?
 C14 C15 H15B 109.5 . . ?
 C14 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 C14 C16 H16A 109.5 . . ?
 C14 C16 H16B 109.5 . . ?
 C14 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C18 C17 N2 119.79(17) . . ?
 C18 C17 C22 121.89(17) . . ?
 C22 C17 N2 118.31(16) . . ?
 C17 C18 C19 117.5(2) . . ?
 C17 C18 C23 123.00(18) . . ?
 C19 C18 C23 119.46(19) . . ?
 C18 C19 H19 119.4 . . ?
 C20 C19 C18 121.2(2) . . ?
 C20 C19 H19 119.4 . . ?
 C19 C20 H20 119.9 . . ?
 C21 C20 C19 120.2(2) . . ?
 C21 C20 H20 119.9 . . ?
 C20 C21 H21 119.3 . . ?
 C20 C21 C22 121.3(2) . . ?
 C22 C21 H21 119.3 . . ?
 C17 C22 C26 122.10(17) . . ?
 C21 C22 C17 117.85(19) . . ?
 C21 C22 C26 120.02(19) . . ?
 C18 C23 H23 108.3 . . ?
 C18 C23 C24 111.11(19) . . ?
 C18 C23 C25 111.34(19) . . ?
 C24 C23 H23 108.3 . . ?
 C24 C23 C25 109.26(19) . . ?
 C25 C23 H23 108.3 . . ?
 C23 C24 H24A 109.5 . . ?
 C23 C24 H24B 109.5 . . ?
 C23 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 C23 C25 H25A 109.5 . . ?
 C23 C25 H25B 109.5 . . ?
 C23 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C22 C26 H26 107.7 . . ?
 C22 C26 C27 110.98(17) . . ?
 C22 C26 C28 112.52(18) . . ?
 C27 C26 H26 107.7 . . ?
 C27 C26 C28 110.06(18) . . ?
 C28 C26 H26 107.7 . . ?
 C26 C27 H27A 109.5 . . ?
 C26 C27 H27B 109.5 . . ?
 C26 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 C26 C28 H28A 109.5 . . ?
 C26 C28 H28B 109.5 . . ?
 C26 C28 H28C 109.5 . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?
 Si1 C29 H29A 109.5 . . ?
 Si1 C29 H29B 109.5 . . ?
 Si1 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 Si1 C30 H30A 109.5 . . ?
 Si1 C30 H30B 109.5 . . ?
 Si1 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 C32 C31 Si1 121.0(2) . . ?
 C32 C31 C36 115.7(2) . . ?
 C36 C31 Si1 123.02(18) . . ?
 C31 C32 H32 119.1 . . ?
 C31 C32 C33 121.8(3) . . ?
 C33 C32 H32 119.1 . . ?
 C32 C33 H33 120.3 . . ?
 C34 C33 C32 119.4(3) . . ?
 C34 C33 H33 120.3 . . ?
 C33 C34 H34 119.3 . . ?
 C33 C34 C35 121.3(3) . . ?
 C35 C34 H34 119.3 . . ?
 C34 C35 H35 120.5 . . ?
 C34 C35 C36 119.1(3) . . ?
 C36 C35 H35 120.5 . . ?
 C31 C36 C35 122.6(3) . . ?
 C31 C36 H36 118.7 . . ?
 C35 C36 H36 118.7 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Si1 C31 C32 C33 -174.02(19) . . . . ?
 Si1 C31 C36 C35 173.3(2) . . . . ?
 N1 C2 C3 C4 -48.1(2) . . . . ?
 N1 C5 C6 C7 178.48(17) . . . . ?
 N1 C5 C6 C11 -3.8(3) . . . . ?
 N1 C5 C10 C9 -179.25(15) . . . . ?
 N1 C5 C10 C14 2.6(2) . . . . ?
 N2 C17 C18 C19 179.45(16) . . . . ?
 N2 C17 C18 C23 -0.8(3) . . . . ?
 N2 C17 C22 C21 -179.57(17) . . . . ?
 N2 C17 C22 C26 -1.6(3) . . . . ?
 C1 N1 C2 C3 19.3(2) . . . . ?
 C1 N1 C5 C6 95.47(19) . . . . ?
 C1 N1 C5 C10 -85.8(2) . . . . ?
 C1 N2 C4 C3 -32.8(2) . . . . ?
 C1 N2 C17 C18 -80.0(2) . . . . ?
 C1 N2 C17 C22 100.60(19) . . . . ?
 C2 N1 C1 Cu1 -173.24(13) . . . . ?
 C2 N1 C1 N2 4.9(2) . . . . ?
 C2 N1 C5 C6 -86.2(2) . . . . ?
 C2 N1 C5 C10 92.49(19) . . . . ?
 C2 C3 C4 N2 54.31(19) . . . . ?
 C4 N2 C1 Cu1 -179.30(12) . . . . ?
 C4 N2 C1 N1 2.5(2) . . . . ?
 C4 N2 C17 C18 97.60(19) . . . . ?
 C4 N2 C17 C22 -81.8(2) . . . . ?
 C5 N1 C1 Cu1 4.9(2) . . . . ?
 C5 N1 C1 N2 -176.97(14) . . . . ?
 C5 N1 C2 C3 -158.85(15) . . . . ?
 C5 C6 C7 C8 0.8(3) . . . . ?
 C5 C6 C11 C12 128.3(2) . . . . ?
 C5 C6 C11 C13 -108.1(2) . . . . ?
 C5 C10 C14 C15 -122.29(19) . . . . ?
 C5 C10 C14 C16 114.34(19) . . . . ?
 C6 C5 C10 C9 -0.6(3) . . . . ?
 C6 C5 C10 C14 -178.73(17) . . . . ?
 C6 C7 C8 C9 -0.6(3) . . . . ?
 C7 C6 C11 C12 -54.0(3) . . . . ?
 C7 C6 C11 C13 69.6(3) . . . . ?
 C7 C8 C9 C10 -0.2(3) . . . . ?
 C8 C9 C10 C5 0.8(3) . . . . ?
 C8 C9 C10 C14 179.00(18) . . . . ?
 C9 C10 C14 C15 59.6(2) . . . . ?
 C9 C10 C14 C16 -63.8(2) . . . . ?
 C10 C5 C6 C7 -0.2(3) . . . . ?
 C10 C5 C6 C11 177.57(19) . . . . ?
 C11 C6 C7 C8 -177.0(2) . . . . ?
 C17 N2 C1 Cu1 -1.9(2) . . . . ?
 C17 N2 C1 N1 179.96(15) . . . . ?
 C17 N2 C4 C3 149.76(15) . . . . ?
 C17 C18 C19 C20 0.5(3) . . . . ?
 C17 C18 C23 C24 117.9(2) . . . . ?
 C17 C18 C23 C25 -120.0(2) . . . . ?
 C17 C22 C26 C27 -95.0(2) . . . . ?
 C17 C22 C26 C28 141.12(19) . . . . ?
 C18 C17 C22 C21 1.0(3) . . . . ?
 C18 C17 C22 C26 178.97(18) . . . . ?
 C18 C19 C20 C21 0.2(4) . . . . ?
 C19 C18 C23 C24 -62.3(3) . . . . ?
 C19 C18 C23 C25 59.8(3) . . . . ?
 C19 C20 C21 C22 -0.3(4) . . . . ?
 C20 C21 C22 C17 -0.3(3) . . . . ?
 C20 C21 C22 C26 -178.3(2) . . . . ?
 C21 C22 C26 C27 82.8(2) . . . . ?
 C21 C22 C26 C28 -41.0(3) . . . . ?
 C22 C17 C18 C19 -1.2(3) . . . . ?
 C22 C17 C18 C23 178.63(17) . . . . ?
 C23 C18 C19 C20 -179.3(2) . . . . ?
 C31 C32 C33 C34 0.9(4) . . . . ?
 C32 C31 C36 C35 -0.4(4) . . . . ?
 C32 C33 C34 C35 -0.8(4) . . . . ?
 C33 C34 C35 C36 0.2(5) . . . . ?
 C34 C35 C36 C31 0.4(4) . . . . ?
 C36 C31 C32 C33 -0.3(3) . . . . ?

#===end
