data_xg_cn2cy2_zn_0m_a
_audit_creation_date               2024-08-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2019/1'
_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. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C41 H56 B N3 O2 Zn'
_chemical_formula_sum              'C41 H56 B N3 O2 Zn'
_chemical_formula_weight           699.06
_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'
 'B' 'B' 0.0090 0.0039 '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'
 'Zn' 'Zn' -1.5491 0.6778
 '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                     12.2475(3)
_cell_length_b                     19.2194(5)
_cell_length_c                     16.4279(4)
_cell_angle_alpha                  90
_cell_angle_beta                   95.633(2)
_cell_angle_gamma                  90
_cell_volume                       3848.28(17)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      3969
_cell_measurement_temperature      100.00
_cell_measurement_theta_max        68.20
_cell_measurement_theta_min        23.244
_shelx_estimated_absorpt_T_max     0.944
_shelx_estimated_absorpt_T_min     0.913
_exptl_absorpt_coefficient_mu      1.162
_exptl_absorpt_correction_T_max    0.7531
_exptl_absorpt_correction_T_min    0.6660
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0765 before and 0.0487 after correction.
The Ratio of minimum to maximum transmission is 0.8843.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light yellow'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.207
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1496
_exptl_crystal_size_max            0.08
_exptl_crystal_size_mid            0.08
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0529
_diffrn_reflns_av_unetI/netI       0.0524
_diffrn_reflns_Laue_measured_fraction_full  0.993
_diffrn_reflns_Laue_measured_fraction_max  0.991
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         23
_diffrn_reflns_limit_k_min         -18
_diffrn_reflns_limit_l_max         19
_diffrn_reflns_limit_l_min         -15
_diffrn_reflns_number              25279
_diffrn_reflns_point_group_measured_fraction_full  0.993
_diffrn_reflns_point_group_measured_fraction_max  0.991
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           68.274
_diffrn_reflns_theta_min           3.549
_diffrn_ambient_temperature        100.00
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.993
_diffrn_measured_fraction_theta_max  0.991
_diffrn_measurement_device_type    'Bruker D8 Venture'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_source_current             1.0
_diffrn_source_power               0.05
_diffrn_source_voltage             50.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5882
_reflns_number_total               6993
_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         'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL  (Sheldrick, 2008)'
_computing_structure_solution      ?
_refine_diff_density_max           0.380
_refine_diff_density_min           -0.287
_refine_diff_density_rms           0.051
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.017
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       443
_refine_ls_number_reflns           6993
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0440
_refine_ls_R_factor_gt             0.0350
_refine_ls_restrained_S_all        1.017
_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)+(0.0347P)²+0.9440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0833
_refine_ls_wR_factor_ref           0.0873
_refine_special_details            ?
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C7(H7), C35(H35), C18(H18), C23(H23), C32(H32)
1.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C8(H8A,H8B), C9(H9A,H9B), C12(H12A,H12B), C11(H11A,H11B)
1.c Aromatic/amide H refined with riding coordinates:
 C40(H40), C20(H20), C3(H3), C29(H29), C4(H4), C28(H28), C21(H21), C30(H30),
 C6(H6), C19(H19), C5(H5)
1.d Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C39(H39A,H39B,H39C), C37(H37A,H37B,H37C), C25(H25A,H25B,
 H25C), C33(H33A,H33B,H33C), C24(H24A,H24B,H24C), C36(H36A,H36B,H36C), C34(H34A,
 H34B,H34C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_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 0.71366(2) 0.72597(2) 0.64762(2) 0.01684(8) Uani 1 1 d . . . . .
 O2 O 0.54967(10) 0.82321(6) 0.82800(7) 0.0216(3) Uani 1 1 d . . . . .
 O1 O 0.51938(10) 0.81660(6) 0.68657(7) 0.0226(3) Uani 1 1 d . . . . .
 N2 N 0.78268(12) 0.76805(7) 0.55789(9) 0.0177(3) Uani 1 1 d . . . . .
 N3 N 0.65923(11) 0.64135(7) 0.59223(9) 0.0172(3) Uani 1 1 d . . . . .
 N1 N 0.68506(13) 0.75919(8) 0.75217(9) 0.0210(3) Uani 1 1 d . . . . .
 C26 C 0.85867(15) 0.82514(9) 0.57067(10) 0.0193(4) Uani 1 1 d . . . . .
 C41 C 0.65061(14) 0.63725(9) 0.51057(10) 0.0184(4) Uani 1 1 d . . . . .
 C2 C 0.45752(14) 0.86100(9) 0.80114(11) 0.0196(4) Uani 1 1 d . . . . .
 C38 C 0.75923(14) 0.74478(9) 0.48141(10) 0.0192(4) Uani 1 1 d . . . . .
 C40 C 0.69265(15) 0.68704(9) 0.46048(10) 0.0201(4) Uani 1 1 d . . . . .
 H40 H 0.673208 0.680866 0.403527 0.024 Uiso 1 1 calc R U . . .
 C1 C 0.43990(15) 0.85731(9) 0.71643(11) 0.0211(4) Uani 1 1 d . . . . .
 C27 C 0.96905(15) 0.81056(9) 0.59693(11) 0.0211(4) Uani 1 1 d . . . . .
 C13 C 0.63483(15) 0.58000(9) 0.63720(10) 0.0194(4) Uani 1 1 d . . . . .
 C20 C 0.58942(17) 0.46104(11) 0.72312(12) 0.0304(5) Uani 1 1 d . . . . .
 H20 H 0.573162 0.419910 0.751646 0.036 Uiso 1 1 calc R U . . .
 C00G C 0.82187(15) 0.89376(9) 0.55674(11) 0.0219(4) Uani 1 1 d . . . . .
 C3 C 0.39049(15) 0.89890(10) 0.84680(11) 0.0247(4) Uani 1 1 d . . . . .
 H3 H 0.402429 0.900596 0.904783 0.030 Uiso 1 1 calc R U . . .
 C29 C 1.00861(16) 0.93343(10) 0.58600(11) 0.0267(4) Uani 1 1 d . . . . .
 H29 H 1.060464 0.970333 0.588956 0.032 Uiso 1 1 calc R U . . .
 C4 C 0.30404(16) 0.93476(10) 0.80388(12) 0.0273(4) Uani 1 1 d . . . . .
 H4 H 0.255755 0.961565 0.833169 0.033 Uiso 1 1 calc R U . . .
 C28 C 1.04311(16) 0.86598(10) 0.60315(11) 0.0260(4) Uani 1 1 d . . . . .
 H28 H 1.118445 0.857236 0.619419 0.031 Uiso 1 1 calc R U . . .
 C42 C 0.59555(16) 0.57505(10) 0.46796(11) 0.0245(4) Uani 1 1 d . . . . .
 H42A H 0.646322 0.535507 0.471663 0.037 Uiso 1 1 calc R U . . .
 H42B H 0.574960 0.586342 0.410322 0.037 Uiso 1 1 calc R U . . .
 H42C H 0.529657 0.562932 0.494241 0.037 Uiso 1 1 calc R U . . .
 C21 C 0.68704(17) 0.46631(10) 0.68766(12) 0.0289(4) Uani 1 1 d . . . . .
 H21 H 0.737485 0.428633 0.692241 0.035 Uiso 1 1 calc R U . . .
 C7 C 0.75145(15) 0.74163(10) 0.82891(11) 0.0213(4) Uani 1 1 d . . . . .
 H7 H 0.743964 0.780690 0.868183 0.026 Uiso 1 1 calc R U . . .
 C35 C 1.00875(16) 0.73648(10) 0.61553(12) 0.0256(4) Uani 1 1 d . . . . .
 H35 H 0.945296 0.709683 0.633375 0.031 Uiso 1 1 calc R U . . .
 C14 C 0.53595(15) 0.57614(10) 0.67403(11) 0.0223(4) Uani 1 1 d . . . . .
 C22 C 0.71239(16) 0.52608(10) 0.64535(11) 0.0246(4) Uani 1 1 d . . . . .
 C18 C 0.45340(16) 0.63540(10) 0.66590(12) 0.0263(4) Uani 1 1 d . . . . .
 H18 H 0.493436 0.677938 0.650215 0.032 Uiso 1 1 calc R U . . .
 C30 C 0.89892(16) 0.94713(10) 0.56462(11) 0.0264(4) Uani 1 1 d . . . . .
 H30 H 0.875616 0.993826 0.555114 0.032 Uiso 1 1 calc R U . . .
 C6 C 0.35522(16) 0.89269(10) 0.67363(12) 0.0281(4) Uani 1 1 d . . . . .
 H6 H 0.343411 0.890510 0.615664 0.034 Uiso 1 1 calc R U . . .
 C39 C 0.80635(17) 0.78082(10) 0.41106(11) 0.0272(4) Uani 1 1 d . . . . .
 H39A H 0.767624 0.824841 0.399278 0.041 Uiso 1 1 calc R U . . .
 H39B H 0.797534 0.750899 0.362557 0.041 Uiso 1 1 calc R U . . .
 H39C H 0.884496 0.790102 0.425696 0.041 Uiso 1 1 calc R U . . .
 C19 C 0.51584(16) 0.51545(10) 0.71705(11) 0.0278(4) Uani 1 1 d . . . . .
 H19 H 0.449876 0.511646 0.742699 0.033 Uiso 1 1 calc R U . . .
 C5 C 0.28739(16) 0.93199(10) 0.71942(13) 0.0290(4) Uani 1 1 d . . . . .
 H5 H 0.228349 0.957447 0.691903 0.035 Uiso 1 1 calc R U . . .
 C23 C 0.82427(16) 0.53230(10) 0.61237(13) 0.0284(4) Uani 1 1 d . . . . .
 H23 H 0.823338 0.575453 0.578297 0.034 Uiso 1 1 calc R U . . .
 C32 C 0.70111(16) 0.91105(10) 0.53550(12) 0.0271(4) Uani 1 1 d . . . . .
 H32 H 0.660401 0.866281 0.525417 0.033 Uiso 1 1 calc R U . . .
 C10 C 0.90284(18) 0.65151(12) 0.93278(13) 0.0372(5) Uani 1 1 d . . . . .
 H10A H 0.946985 0.642752 0.985549 0.045 Uiso 1 1 calc R U . . .
 H10B H 0.912374 0.611339 0.896425 0.045 Uiso 1 1 calc R U . . .
 C37 C 1.10115(18) 0.73280(11) 0.68490(13) 0.0352(5) Uani 1 1 d . . . . .
 H37A H 1.115646 0.684058 0.699778 0.053 Uiso 1 1 calc R U . . .
 H37B H 1.079463 0.758173 0.732493 0.053 Uiso 1 1 calc R U . . .
 H37C H 1.167649 0.753810 0.666954 0.053 Uiso 1 1 calc R U . . .
 C8 C 0.71189(17) 0.67582(11) 0.86756(12) 0.0299(4) Uani 1 1 d . . . . .
 H8A H 0.714623 0.636692 0.828623 0.036 Uiso 1 1 calc R U . . .
 H8B H 0.634640 0.682010 0.879078 0.036 Uiso 1 1 calc R U . . .
 C9 C 0.78218(17) 0.65804(12) 0.94726(13) 0.0357(5) Uani 1 1 d . . . . .
 H9A H 0.773677 0.694926 0.988223 0.043 Uiso 1 1 calc R U . . .
 H9B H 0.756547 0.613653 0.969327 0.043 Uiso 1 1 calc R U . . .
 C25 C 0.91442(17) 0.54111(12) 0.68354(15) 0.0376(5) Uani 1 1 d . . . . .
 H25A H 0.897997 0.581796 0.716166 0.056 Uiso 1 1 calc R U . . .
 H25B H 0.985385 0.547703 0.661773 0.056 Uiso 1 1 calc R U . . .
 H25C H 0.917367 0.499441 0.718074 0.056 Uiso 1 1 calc R U . . .
 C33 C 0.68117(19) 0.95556(11) 0.45831(13) 0.0371(5) Uani 1 1 d . . . . .
 H33A H 0.602310 0.963897 0.446236 0.056 Uiso 1 1 calc R U . . .
 H33B H 0.709073 0.931155 0.412237 0.056 Uiso 1 1 calc R U . . .
 H33C H 0.719367 1.000144 0.467001 0.056 Uiso 1 1 calc R U . . .
 C24 C 0.85029(18) 0.47123(12) 0.55809(13) 0.0348(5) Uani 1 1 d . . . . .
 H24A H 0.853508 0.428212 0.590254 0.052 Uiso 1 1 calc R U . . .
 H24B H 0.921222 0.479122 0.536742 0.052 Uiso 1 1 calc R U . . .
 H24C H 0.792853 0.467160 0.512410 0.052 Uiso 1 1 calc R U . . .
 B1 B 0.59072(18) 0.79679(10) 0.75654(12) 0.0196(4) Uani 1 1 d . . . . .
 C12 C 0.87252(17) 0.73562(11) 0.81541(13) 0.0306(5) Uani 1 1 d . . . . .
 H12A H 0.897993 0.780450 0.794384 0.037 Uiso 1 1 calc R U . . .
 H12B H 0.881437 0.699535 0.773570 0.037 Uiso 1 1 calc R U . . .
 C36 C 1.04347(19) 0.70088(12) 0.53882(13) 0.0370(5) Uani 1 1 d . . . . .
 H36A H 1.104691 0.726537 0.518913 0.055 Uiso 1 1 calc R U . . .
 H36B H 0.981442 0.700275 0.496325 0.055 Uiso 1 1 calc R U . . .
 H36C H 1.066495 0.653045 0.552093 0.055 Uiso 1 1 calc R U . . .
 C34 C 0.65583(17) 0.94729(11) 0.60817(14) 0.0350(5) Uani 1 1 d . . . . .
 H34A H 0.695420 0.991026 0.619906 0.053 Uiso 1 1 calc R U . . .
 H34B H 0.665509 0.916950 0.656276 0.053 Uiso 1 1 calc R U . . .
 H34C H 0.577598 0.957089 0.594793 0.053 Uiso 1 1 calc R U . . .
 C11 C 0.94366(18) 0.71671(12) 0.89441(14) 0.0371(5) Uani 1 1 d . . . . .
 H11A H 1.020383 0.709608 0.882074 0.044 Uiso 1 1 calc R U . . .
 H11B H 0.942831 0.755702 0.933721 0.044 Uiso 1 1 calc R U . . .
 C16 C 0.36114(19) 0.62206(12) 0.59830(13) 0.0408(6) Uani 1 1 d . . . . .
 H16A H 0.392517 0.613716 0.546546 0.061 Uiso 1 1 calc R U . . .
 H16B H 0.312694 0.662717 0.592628 0.061 Uiso 1 1 calc R U . . .
 H16C H 0.318961 0.581186 0.612318 0.061 Uiso 1 1 calc R U . . .
 C17 C 0.4048(2) 0.65165(15) 0.74551(14) 0.0464(6) Uani 1 1 d . . . . .
 H17A H 0.359114 0.612600 0.760051 0.070 Uiso 1 1 calc R U . . .
 H17B H 0.359895 0.693817 0.738635 0.070 Uiso 1 1 calc R U . . .
 H17C H 0.464255 0.659007 0.789123 0.070 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
 Zn1 N2 1.9457(14) . ?
 Zn1 N3 1.9488(14) . ?
 Zn1 N1 1.8970(15) . ?
 O2 C2 1.378(2) . ?
 O2 B1 1.416(2) . ?
 O1 C1 1.376(2) . ?
 O1 B1 1.426(2) . ?
 N2 C26 1.441(2) . ?
 N2 C38 1.338(2) . ?
 N3 C41 1.338(2) . ?
 N3 C13 1.438(2) . ?
 N1 C7 1.471(2) . ?
 N1 B1 1.371(3) . ?
 C26 C27 1.406(3) . ?
 C26 C00G 1.405(2) . ?
 C41 C40 1.393(2) . ?
 C41 C42 1.510(2) . ?
 C2 C1 1.389(2) . ?
 C2 C3 1.374(3) . ?
 C38 C40 1.400(3) . ?
 C38 C39 1.510(2) . ?
 C40 H40 0.9500 . ?
 C1 C6 1.375(3) . ?
 C27 C28 1.396(3) . ?
 C27 C35 1.526(3) . ?
 C13 C14 1.408(2) . ?
 C13 C22 1.403(3) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.384(3) . ?
 C20 C19 1.378(3) . ?
 C00G C30 1.391(3) . ?
 C00G C32 1.523(3) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.395(3) . ?
 C29 H29 0.9500 . ?
 C29 C28 1.384(3) . ?
 C29 C30 1.380(3) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.383(3) . ?
 C28 H28 0.9500 . ?
 C42 H42A 0.9800 . ?
 C42 H42B 0.9800 . ?
 C42 H42C 0.9800 . ?
 C21 H21 0.9500 . ?
 C21 C22 1.393(3) . ?
 C7 H7 1.0000 . ?
 C7 C8 1.516(3) . ?
 C7 C12 1.525(3) . ?
 C35 H35 1.0000 . ?
 C35 C37 1.527(3) . ?
 C35 C36 1.530(3) . ?
 C14 C18 1.520(3) . ?
 C14 C19 1.398(3) . ?
 C22 C23 1.527(3) . ?
 C18 H18 1.0000 . ?
 C18 C16 1.526(3) . ?
 C18 C17 1.521(3) . ?
 C30 H30 0.9500 . ?
 C6 H6 0.9500 . ?
 C6 C5 1.396(3) . ?
 C39 H39A 0.9800 . ?
 C39 H39B 0.9800 . ?
 C39 H39C 0.9800 . ?
 C19 H19 0.9500 . ?
 C5 H5 0.9500 . ?
 C23 H23 1.0000 . ?
 C23 C25 1.537(3) . ?
 C23 C24 1.526(3) . ?
 C32 H32 1.0000 . ?
 C32 C33 1.529(3) . ?
 C32 C34 1.532(3) . ?
 C10 H10A 0.9900 . ?
 C10 H10B 0.9900 . ?
 C10 C9 1.525(3) . ?
 C10 C11 1.510(3) . ?
 C37 H37A 0.9800 . ?
 C37 H37B 0.9800 . ?
 C37 H37C 0.9800 . ?
 C8 H8A 0.9900 . ?
 C8 H8B 0.9900 . ?
 C8 C9 1.533(3) . ?
 C9 H9A 0.9900 . ?
 C9 H9B 0.9900 . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 C24 H24A 0.9800 . ?
 C24 H24B 0.9800 . ?
 C24 H24C 0.9800 . ?
 C12 H12A 0.9900 . ?
 C12 H12B 0.9900 . ?
 C12 C11 1.534(3) . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 C34 H34A 0.9800 . ?
 C34 H34B 0.9800 . ?
 C34 H34C 0.9800 . ?
 C11 H11A 0.9900 . ?
 C11 H11B 0.9900 . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 H17C 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
 N2 Zn1 N3 98.47(6) . . ?
 N1 Zn1 N2 132.73(6) . . ?
 N1 Zn1 N3 128.20(6) . . ?
 C2 O2 B1 105.66(14) . . ?
 C1 O1 B1 105.27(13) . . ?
 C26 N2 Zn1 121.92(11) . . ?
 C38 N2 Zn1 120.22(12) . . ?
 C38 N2 C26 117.86(14) . . ?
 C41 N3 Zn1 120.47(12) . . ?
 C41 N3 C13 117.83(14) . . ?
 C13 N3 Zn1 121.54(11) . . ?
 C7 N1 Zn1 124.27(12) . . ?
 B1 N1 Zn1 117.16(12) . . ?
 B1 N1 C7 118.30(15) . . ?
 C27 C26 N2 118.73(15) . . ?
 C00G C26 N2 119.92(16) . . ?
 C00G C26 C27 121.35(16) . . ?
 N3 C41 C40 123.68(16) . . ?
 N3 C41 C42 119.95(16) . . ?
 C40 C41 C42 116.35(15) . . ?
 O2 C2 C1 109.62(15) . . ?
 C3 C2 O2 128.25(16) . . ?
 C3 C2 C1 122.11(17) . . ?
 N2 C38 C40 124.18(16) . . ?
 N2 C38 C39 120.17(16) . . ?
 C40 C38 C39 115.66(15) . . ?
 C41 C40 C38 129.76(16) . . ?
 C41 C40 H40 115.1 . . ?
 C38 C40 H40 115.1 . . ?
 O1 C1 C2 109.90(15) . . ?
 C6 C1 O1 128.57(16) . . ?
 C6 C1 C2 121.50(17) . . ?
 C26 C27 C35 121.69(16) . . ?
 C28 C27 C26 117.94(17) . . ?
 C28 C27 C35 120.35(17) . . ?
 C14 C13 N3 119.65(16) . . ?
 C22 C13 N3 118.79(16) . . ?
 C22 C13 C14 121.53(17) . . ?
 C21 C20 H20 120.0 . . ?
 C19 C20 H20 120.0 . . ?
 C19 C20 C21 120.00(18) . . ?
 C26 C00G C32 122.07(16) . . ?
 C30 C00G C26 118.23(17) . . ?
 C30 C00G C32 119.68(16) . . ?
 C2 C3 H3 121.6 . . ?
 C2 C3 C4 116.77(17) . . ?
 C4 C3 H3 121.6 . . ?
 C28 C29 H29 120.0 . . ?
 C30 C29 H29 120.0 . . ?
 C30 C29 C28 120.04(18) . . ?
 C3 C4 H4 119.4 . . ?
 C5 C4 C3 121.17(18) . . ?
 C5 C4 H4 119.4 . . ?
 C27 C28 H28 119.4 . . ?
 C29 C28 C27 121.10(18) . . ?
 C29 C28 H28 119.4 . . ?
 C41 C42 H42A 109.5 . . ?
 C41 C42 H42B 109.5 . . ?
 C41 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 C20 C21 H21 119.5 . . ?
 C20 C21 C22 120.95(19) . . ?
 C22 C21 H21 119.5 . . ?
 N1 C7 H7 107.6 . . ?
 N1 C7 C8 112.20(15) . . ?
 N1 C7 C12 110.88(15) . . ?
 C8 C7 H7 107.6 . . ?
 C8 C7 C12 110.68(16) . . ?
 C12 C7 H7 107.6 . . ?
 C27 C35 H35 107.3 . . ?
 C27 C35 C37 113.02(16) . . ?
 C27 C35 C36 111.17(16) . . ?
 C37 C35 H35 107.3 . . ?
 C37 C35 C36 110.39(17) . . ?
 C36 C35 H35 107.3 . . ?
 C13 C14 C18 121.03(16) . . ?
 C19 C14 C13 117.57(17) . . ?
 C19 C14 C18 121.39(17) . . ?
 C13 C22 C23 122.07(16) . . ?
 C21 C22 C13 118.33(18) . . ?
 C21 C22 C23 119.56(17) . . ?
 C14 C18 H18 107.3 . . ?
 C14 C18 C16 112.12(16) . . ?
 C14 C18 C17 113.02(18) . . ?
 C16 C18 H18 107.3 . . ?
 C17 C18 H18 107.3 . . ?
 C17 C18 C16 109.63(17) . . ?
 C00G C30 H30 119.4 . . ?
 C29 C30 C00G 121.16(18) . . ?
 C29 C30 H30 119.4 . . ?
 C1 C6 H6 121.6 . . ?
 C1 C6 C5 116.81(18) . . ?
 C5 C6 H6 121.6 . . ?
 C38 C39 H39A 109.5 . . ?
 C38 C39 H39B 109.5 . . ?
 C38 C39 H39C 109.5 . . ?
 H39A C39 H39B 109.5 . . ?
 H39A C39 H39C 109.5 . . ?
 H39B C39 H39C 109.5 . . ?
 C20 C19 C14 121.56(18) . . ?
 C20 C19 H19 119.2 . . ?
 C14 C19 H19 119.2 . . ?
 C4 C5 C6 121.62(18) . . ?
 C4 C5 H5 119.2 . . ?
 C6 C5 H5 119.2 . . ?
 C22 C23 H23 107.6 . . ?
 C22 C23 C25 109.96(17) . . ?
 C25 C23 H23 107.6 . . ?
 C24 C23 C22 113.16(17) . . ?
 C24 C23 H23 107.6 . . ?
 C24 C23 C25 110.71(17) . . ?
 C00G C32 H32 107.9 . . ?
 C00G C32 C33 112.61(17) . . ?
 C00G C32 C34 109.78(16) . . ?
 C33 C32 H32 107.9 . . ?
 C33 C32 C34 110.55(16) . . ?
 C34 C32 H32 107.9 . . ?
 H10A C10 H10B 108.0 . . ?
 C9 C10 H10A 109.4 . . ?
 C9 C10 H10B 109.4 . . ?
 C11 C10 H10A 109.4 . . ?
 C11 C10 H10B 109.4 . . ?
 C11 C10 C9 111.26(18) . . ?
 C35 C37 H37A 109.5 . . ?
 C35 C37 H37B 109.5 . . ?
 C35 C37 H37C 109.5 . . ?
 H37A C37 H37B 109.5 . . ?
 H37A C37 H37C 109.5 . . ?
 H37B C37 H37C 109.5 . . ?
 C7 C8 H8A 109.3 . . ?
 C7 C8 H8B 109.3 . . ?
 C7 C8 C9 111.58(17) . . ?
 H8A C8 H8B 108.0 . . ?
 C9 C8 H8A 109.3 . . ?
 C9 C8 H8B 109.3 . . ?
 C10 C9 C8 110.90(17) . . ?
 C10 C9 H9A 109.5 . . ?
 C10 C9 H9B 109.5 . . ?
 C8 C9 H9A 109.5 . . ?
 C8 C9 H9B 109.5 . . ?
 H9A C9 H9B 108.0 . . ?
 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 . . ?
 C32 C33 H33A 109.5 . . ?
 C32 C33 H33B 109.5 . . ?
 C32 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 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 . . ?
 O2 B1 O1 109.47(16) . . ?
 N1 B1 O2 127.04(17) . . ?
 N1 B1 O1 123.48(16) . . ?
 C7 C12 H12A 109.2 . . ?
 C7 C12 H12B 109.2 . . ?
 C7 C12 C11 111.99(16) . . ?
 H12A C12 H12B 107.9 . . ?
 C11 C12 H12A 109.2 . . ?
 C11 C12 H12B 109.2 . . ?
 C35 C36 H36A 109.5 . . ?
 C35 C36 H36B 109.5 . . ?
 C35 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 C32 C34 H34A 109.5 . . ?
 C32 C34 H34B 109.5 . . ?
 C32 C34 H34C 109.5 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?
 C10 C11 C12 111.47(18) . . ?
 C10 C11 H11A 109.3 . . ?
 C10 C11 H11B 109.3 . . ?
 C12 C11 H11A 109.3 . . ?
 C12 C11 H11B 109.3 . . ?
 H11A C11 H11B 108.0 . . ?
 C18 C16 H16A 109.5 . . ?
 C18 C16 H16B 109.5 . . ?
 C18 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C18 C17 H17A 109.5 . . ?
 C18 C17 H17B 109.5 . . ?
 C18 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 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
 Zn1 N2 C26 C27 82.79(18) . . . . ?
 Zn1 N2 C26 C00G -97.31(17) . . . . ?
 Zn1 N2 C38 C40 -5.1(2) . . . . ?
 Zn1 N2 C38 C39 175.53(13) . . . . ?
 Zn1 N3 C41 C40 9.2(2) . . . . ?
 Zn1 N3 C41 C42 -172.52(12) . . . . ?
 Zn1 N3 C13 C14 78.61(19) . . . . ?
 Zn1 N3 C13 C22 -99.43(17) . . . . ?
 Zn1 N1 C7 C8 -88.56(18) . . . . ?
 Zn1 N1 C7 C12 35.8(2) . . . . ?
 Zn1 N1 B1 O2 176.18(14) . . . . ?
 Zn1 N1 B1 O1 -5.4(2) . . . . ?
 O2 C2 C1 O1 0.6(2) . . . . ?
 O2 C2 C1 C6 -177.60(16) . . . . ?
 O2 C2 C3 C4 177.68(17) . . . . ?
 O1 C1 C6 C5 -178.31(18) . . . . ?
 N2 Zn1 N1 C7 -101.19(15) . . . . ?
 N2 Zn1 N1 B1 84.90(16) . . . . ?
 N2 C26 C27 C28 175.33(15) . . . . ?
 N2 C26 C27 C35 -2.6(2) . . . . ?
 N2 C26 C00G C30 -175.92(16) . . . . ?
 N2 C26 C00G C32 5.5(3) . . . . ?
 N2 C38 C40 C41 -9.8(3) . . . . ?
 N3 Zn1 N1 C7 89.60(15) . . . . ?
 N3 Zn1 N1 B1 -84.31(15) . . . . ?
 N3 C41 C40 C38 7.4(3) . . . . ?
 N3 C13 C14 C18 1.0(2) . . . . ?
 N3 C13 C14 C19 179.96(16) . . . . ?
 N3 C13 C22 C21 -178.77(16) . . . . ?
 N3 C13 C22 C23 3.7(3) . . . . ?
 N1 C7 C8 C9 179.75(16) . . . . ?
 N1 C7 C12 C11 -179.51(16) . . . . ?
 C26 N2 C38 C40 175.70(16) . . . . ?
 C26 N2 C38 C39 -3.7(2) . . . . ?
 C26 C27 C28 C29 1.6(3) . . . . ?
 C26 C27 C35 C37 -146.43(18) . . . . ?
 C26 C27 C35 C36 88.8(2) . . . . ?
 C26 C00G C30 C29 -0.4(3) . . . . ?
 C26 C00G C32 C33 -127.71(18) . . . . ?
 C26 C00G C32 C34 108.6(2) . . . . ?
 C41 N3 C13 C14 -105.89(19) . . . . ?
 C41 N3 C13 C22 76.1(2) . . . . ?
 C2 O2 B1 O1 -2.55(19) . . . . ?
 C2 O2 B1 N1 176.08(18) . . . . ?
 C2 C1 C6 C5 -0.5(3) . . . . ?
 C2 C3 C4 C5 0.0(3) . . . . ?
 C38 N2 C26 C27 -98.02(19) . . . . ?
 C38 N2 C26 C00G 81.9(2) . . . . ?
 C1 O1 B1 O2 2.88(19) . . . . ?
 C1 O1 B1 N1 -175.80(17) . . . . ?
 C1 C2 C3 C4 -1.0(3) . . . . ?
 C1 C6 C5 C4 -0.5(3) . . . . ?
 C27 C26 C00G C30 4.0(3) . . . . ?
 C27 C26 C00G C32 -174.57(17) . . . . ?
 C13 N3 C41 C40 -166.30(16) . . . . ?
 C13 N3 C41 C42 11.9(2) . . . . ?
 C13 C14 C18 C16 97.9(2) . . . . ?
 C13 C14 C18 C17 -137.60(19) . . . . ?
 C13 C14 C19 C20 -0.3(3) . . . . ?
 C13 C22 C23 C25 107.5(2) . . . . ?
 C13 C22 C23 C24 -128.17(19) . . . . ?
 C20 C21 C22 C13 -2.1(3) . . . . ?
 C20 C21 C22 C23 175.56(18) . . . . ?
 C00G C26 C27 C28 -4.6(3) . . . . ?
 C00G C26 C27 C35 177.48(16) . . . . ?
 C3 C2 C1 O1 179.45(16) . . . . ?
 C3 C2 C1 C6 1.3(3) . . . . ?
 C3 C4 C5 C6 0.8(3) . . . . ?
 C28 C27 C35 C37 35.7(2) . . . . ?
 C28 C27 C35 C36 -89.1(2) . . . . ?
 C28 C29 C30 C00G -2.5(3) . . . . ?
 C42 C41 C40 C38 -170.91(18) . . . . ?
 C21 C20 C19 C14 1.4(3) . . . . ?
 C21 C22 C23 C25 -70.1(2) . . . . ?
 C21 C22 C23 C24 54.3(2) . . . . ?
 C7 N1 B1 O2 1.9(3) . . . . ?
 C7 N1 B1 O1 -179.65(16) . . . . ?
 C7 C8 C9 C10 -56.3(2) . . . . ?
 C7 C12 C11 C10 54.5(2) . . . . ?
 C35 C27 C28 C29 179.59(17) . . . . ?
 C14 C13 C22 C21 3.2(3) . . . . ?
 C14 C13 C22 C23 -174.36(17) . . . . ?
 C22 C13 C14 C18 179.01(17) . . . . ?
 C22 C13 C14 C19 -2.0(3) . . . . ?
 C18 C14 C19 C20 178.63(17) . . . . ?
 C30 C00G C32 C33 53.8(2) . . . . ?
 C30 C00G C32 C34 -69.9(2) . . . . ?
 C30 C29 C28 C27 1.9(3) . . . . ?
 C39 C38 C40 C41 169.58(18) . . . . ?
 C19 C20 C21 C22 -0.2(3) . . . . ?
 C19 C14 C18 C16 -81.0(2) . . . . ?
 C19 C14 C18 C17 43.5(3) . . . . ?
 C32 C00G C30 C29 178.21(18) . . . . ?
 C8 C7 C12 C11 -54.3(2) . . . . ?
 C9 C10 C11 C12 -54.9(2) . . . . ?
 B1 O2 C2 C1 1.22(19) . . . . ?
 B1 O2 C2 C3 -177.56(18) . . . . ?
 B1 O1 C1 C2 -2.11(19) . . . . ?
 B1 O1 C1 C6 175.91(19) . . . . ?
 B1 N1 C7 C8 85.3(2) . . . . ?
 B1 N1 C7 C12 -150.39(17) . . . . ?
 C12 C7 C8 C9 55.3(2) . . . . ?
 C11 C10 C9 C8 55.8(3) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
