data_ganr109_0m_a
_audit_creation_date               2024-08-15
_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           'C45 H63 B N4 O2 Zn, C6 H14'
_chemical_formula_sum              'C51 H77 B N4 O2 Zn'
_chemical_formula_weight           854.34
_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'
 'B' 'B' 0.0013 0.0007 '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'
 '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        '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                     11.3848(7)
_cell_length_b                     13.2226(8)
_cell_length_c                     17.9690(9)
_cell_angle_alpha                  81.733(2)
_cell_angle_beta                   82.039(2)
_cell_angle_gamma                  66.802(2)
_cell_volume                       2450.5(2)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      6670
_cell_measurement_temperature      99.99
_cell_measurement_theta_max        27.181
_cell_measurement_theta_min        2.300
_shelx_estimated_absorpt_T_max     0.973
_shelx_estimated_absorpt_T_min     0.968
_exptl_absorpt_coefficient_mu      0.542
_exptl_absorpt_correction_T_max    0.7456
_exptl_absorpt_correction_T_min    0.6469
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0940 before and 0.0722 after correction.
The Ratio of minimum to maximum transmission is 0.8676.
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      1.158
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         cube
_exptl_crystal_F_000               924
_exptl_crystal_size_max            0.06
_exptl_crystal_size_mid            0.06
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0834
_diffrn_reflns_av_unetI/netI       0.0788
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.997
_diffrn_reflns_limit_h_max         13
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         17
_diffrn_reflns_limit_k_min         -17
_diffrn_reflns_limit_l_max         23
_diffrn_reflns_limit_l_min         -23
_diffrn_reflns_number              40247
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.997
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.551
_diffrn_reflns_theta_min           2.300
_diffrn_ambient_temperature        99.99
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.997
_diffrn_measurement_device_type    'Bruker D8 Venture'
_diffrn_measurement_method         ?
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_diffrn_source_current             1.4
_diffrn_source_power               0.07
_diffrn_source_voltage             50.0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  8159
_reflns_number_total               11269
_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 V8.40B (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40B (?, 2016)'
_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           0.594
_refine_diff_density_min           -0.588
_refine_diff_density_rms           0.086
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.037
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       550
_refine_ls_number_reflns           11269
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0935
_refine_ls_R_factor_gt             0.0574
_refine_ls_restrained_S_all        1.037
_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)+(0.0579P)²+3.1203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1299
_refine_ls_wR_factor_ref           0.1565
_refine_special_details            ?
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C43(H43), C36(H36), C26(H26), C19(H19)
1.b Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C01J(H01A,H01B), C50(H50A,H50B), C47(H47A,H47B)
1.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C23(H23), C40(H40), C24(H24), C22(H22), C39(H39), C15(H15),
 C14(H14), C16(H16), C13(H13), C41(H41)
1.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C30(H30A,H30B,H30C), C27(H27A,H27B,H27C), C44(H44A,H44B,
 H44C), C5(H5A,H5B,H5C), C38(H38A,H38B,H38C), C37(H37A,H37B,H37C), C9(H9A,H9B,
 H9C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C4(H4A,H4B,H4C),
 C45(H45A,H45B,H45C), C28(H28A,H28B,H28C), C21(H21A,H21B,H21C), C20(H20A,H20B,
 H20C), C46(H46A,H46B,H46C), C52(H52A,H52B,H52C)
;
_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 0.70538(3) 0.28405(3) 0.31050(2) 0.01723(10) Uani 1 1 d . . . . .
 O1 O 0.2932(2) 0.56366(17) 0.19791(11) 0.0241(5) Uani 1 1 d . . . . .
 O2 O 0.4408(2) 0.64890(17) 0.16255(12) 0.0264(5) Uani 1 1 d . . . . .
 N3 N 0.8749(2) 0.2685(2) 0.33290(13) 0.0181(5) Uani 1 1 d . . . . .
 N4 N 0.6978(2) 0.15283(19) 0.37160(13) 0.0167(5) Uani 1 1 d . . . . .
 N1 N 0.4699(2) 0.5251(2) 0.36154(14) 0.0219(5) Uani 1 1 d . . . . .
 N2 N 0.5370(2) 0.4338(2) 0.19109(13) 0.0201(5) Uani 1 1 d . . . . .
 C2 C 0.4781(3) 0.5111(2) 0.29172(16) 0.0190(6) Uani 1 1 d . . . . .
 C1 C 0.5738(3) 0.4094(2) 0.25908(16) 0.0184(6) Uani 1 1 d . . . . .
 C32 C 0.7606(3) 0.1185(2) 0.43354(15) 0.0185(6) Uani 1 1 d . . . . .
 C29 C 0.9170(3) 0.2148(2) 0.39852(16) 0.0183(6) Uani 1 1 d . . . . .
 C34 C 0.6264(3) 0.0915(2) 0.35408(15) 0.0181(6) Uani 1 1 d . . . . .
 C17 C 0.9542(3) 0.3149(2) 0.28181(16) 0.0197(6) Uani 1 1 d . . . . .
 C31 C 0.8575(3) 0.1524(2) 0.44712(16) 0.0184(6) Uani 1 1 d . . . . .
 H31 H 0.886824 0.130035 0.496103 0.022 Uiso 1 1 calc R U . . .
 C43 C 0.8400(3) -0.0594(3) 0.30939(19) 0.0277(7) Uani 1 1 d . . . . .
 H43 H 0.874677 -0.009596 0.327683 0.033 Uiso 1 1 calc R U . . .
 C10 C 0.3724(3) 0.6259(3) 0.39193(17) 0.0254(7) Uani 1 1 d . . . . .
 C23 C 1.1150(3) 0.3971(3) 0.18422(18) 0.0297(7) Uani 1 1 d . . . . .
 H23 H 1.171894 0.424254 0.151989 0.036 Uiso 1 1 calc R U . . .
 C18 C 0.9499(3) 0.4204(3) 0.28809(18) 0.0261(7) Uani 1 1 d . . . . .
 C3 C 0.5926(3) 0.3684(3) 0.12590(17) 0.0269(7) Uani 1 1 d . . . . .
 C42 C 0.6939(3) -0.0118(2) 0.32597(16) 0.0225(6) Uani 1 1 d . . . . .
 C35 C 0.4917(3) 0.1361(2) 0.36317(16) 0.0209(6) Uani 1 1 d . . . . .
 C12 C 0.2445(3) 0.6536(2) 0.14697(16) 0.0232(6) Uani 1 1 d . . . . .
 C11 C 0.3307(3) 0.7051(3) 0.12627(17) 0.0245(7) Uani 1 1 d . . . . .
 C33 C 0.7269(3) 0.0395(3) 0.49316(17) 0.0263(7) Uani 1 1 d . . . . .
 H33A H 0.634077 0.068899 0.506871 0.039 Uiso 1 1 calc R U . . .
 H33B H 0.771815 0.030420 0.537911 0.039 Uiso 1 1 calc R U . . .
 H33C H 0.752875 -0.032380 0.473523 0.039 Uiso 1 1 calc R U . . .
 C36 C 0.4155(3) 0.2491(3) 0.39079(18) 0.0249(7) Uani 1 1 d . . . . .
 H36 H 0.477174 0.284649 0.394449 0.030 Uiso 1 1 calc R U . . .
 C25 C 1.0352(3) 0.2512(3) 0.22444(16) 0.0227(6) Uani 1 1 d . . . . .
 C30 C 1.0363(3) 0.2189(3) 0.42383(18) 0.0269(7) Uani 1 1 d . . . . .
 H30A H 1.109201 0.187891 0.386672 0.040 Uiso 1 1 calc R U . . .
 H30B H 1.054174 0.175706 0.472959 0.040 Uiso 1 1 calc R U . . .
 H30C H 1.022666 0.295836 0.428253 0.040 Uiso 1 1 calc R U . . .
 C40 C 0.4913(3) -0.0301(3) 0.32118(18) 0.0295(7) Uani 1 1 d . . . . .
 H40 H 0.445354 -0.072399 0.311447 0.035 Uiso 1 1 calc R U . . .
 C26 C 1.0365(3) 0.1384(3) 0.21419(17) 0.0262(7) Uani 1 1 d . . . . .
 H26 H 0.951429 0.137055 0.236077 0.031 Uiso 1 1 calc R U . . .
 C24 C 1.1145(3) 0.2951(3) 0.17669(18) 0.0300(7) Uani 1 1 d . . . . .
 H24 H 1.169791 0.253460 0.137844 0.036 Uiso 1 1 calc R U . . .
 C22 C 1.0322(3) 0.4594(3) 0.23901(18) 0.0293(7) Uani 1 1 d . . . . .
 H22 H 1.031234 0.530505 0.243408 0.035 Uiso 1 1 calc R U . . .
 C39 C 0.4269(3) 0.0731(3) 0.34613(18) 0.0268(7) Uani 1 1 d . . . . .
 H39 H 0.335810 0.102269 0.351922 0.032 Uiso 1 1 calc R U . . .
 C15 C 0.1829(3) 0.8411(3) 0.04751(18) 0.0325(8) Uani 1 1 d . . . . .
 H15 H 0.160394 0.906218 0.013335 0.039 Uiso 1 1 calc R U . . .
 C14 C 0.0972(3) 0.7895(3) 0.06756(18) 0.0337(8) Uani 1 1 d . . . . .
 H14 H 0.016859 0.819359 0.046611 0.040 Uiso 1 1 calc R U . . .
 C16 C 0.3033(3) 0.7986(3) 0.07694(17) 0.0294(7) Uani 1 1 d . . . . .
 H16 H 0.363011 0.833389 0.063098 0.035 Uiso 1 1 calc R U . . .
 C27 C 1.0520(4) 0.1181(3) 0.13088(19) 0.0365(8) Uani 1 1 d . . . . .
 H27A H 0.988175 0.180533 0.103521 0.055 Uiso 1 1 calc R U . . .
 H27B H 1.039357 0.050028 0.126913 0.055 Uiso 1 1 calc R U . . .
 H27C H 1.138361 0.110880 0.108952 0.055 Uiso 1 1 calc R U . . .
 C13 C 0.1267(3) 0.6941(3) 0.11821(17) 0.0296(7) Uani 1 1 d . . . . .
 H13 H 0.067721 0.658577 0.132274 0.036 Uiso 1 1 calc R U . . .
 C44 C 0.8772(3) -0.0635(3) 0.22492(19) 0.0348(8) Uani 1 1 d . . . . .
 H44A H 0.845606 -0.113238 0.206098 0.052 Uiso 1 1 calc R U . . .
 H44B H 0.970854 -0.090800 0.215281 0.052 Uiso 1 1 calc R U . . .
 H44C H 0.839163 0.010846 0.198968 0.052 Uiso 1 1 calc R U . . .
 C5 C 0.6629(4) 0.2460(3) 0.15125(18) 0.0353(8) Uani 1 1 d . . . . .
 H5A H 0.737991 0.236482 0.176529 0.053 Uiso 1 1 calc R U . . .
 H5B H 0.690619 0.203658 0.107122 0.053 Uiso 1 1 calc R U . . .
 H5C H 0.605011 0.219261 0.186353 0.053 Uiso 1 1 calc R U . . .
 C41 C 0.6240(3) -0.0713(3) 0.31048(18) 0.0280(7) Uani 1 1 d . . . . .
 H41 H 0.668545 -0.141684 0.292152 0.034 Uiso 1 1 calc R U . . .
 C19 C 0.8583(4) 0.4945(3) 0.3459(2) 0.0405(9) Uani 1 1 d . . . . .
 H19 H 0.810516 0.452307 0.377987 0.049 Uiso 1 1 calc R U . . .
 C38 C 0.3471(3) 0.2389(3) 0.46969(19) 0.0323(8) Uani 1 1 d . . . . .
 H38A H 0.283965 0.206411 0.467224 0.049 Uiso 1 1 calc R U . . .
 H38B H 0.303300 0.312440 0.487598 0.049 Uiso 1 1 calc R U . . .
 H38C H 0.410175 0.191491 0.504620 0.049 Uiso 1 1 calc R U . . .
 C37 C 0.3189(3) 0.3234(3) 0.3353(2) 0.0314(7) Uani 1 1 d . . . . .
 H37A H 0.364356 0.330760 0.285597 0.047 Uiso 1 1 calc R U . . .
 H37B H 0.273809 0.396605 0.353536 0.047 Uiso 1 1 calc R U . . .
 H37C H 0.256789 0.290615 0.331153 0.047 Uiso 1 1 calc R U . . .
 C9 C 0.4398(3) 0.6616(3) 0.4446(2) 0.0378(8) Uani 1 1 d . . . . .
 H9A H 0.475933 0.600931 0.483512 0.057 Uiso 1 1 calc R U . . .
 H9B H 0.377973 0.726272 0.468627 0.057 Uiso 1 1 calc R U . . .
 H9C H 0.508976 0.680697 0.415527 0.057 Uiso 1 1 calc R U . . .
 C6 C 0.6864(4) 0.4150(3) 0.0802(2) 0.0420(9) Uani 1 1 d . . . . .
 H6A H 0.641848 0.494464 0.066884 0.063 Uiso 1 1 calc R U . . .
 H6B H 0.720469 0.377747 0.033940 0.063 Uiso 1 1 calc R U . . .
 H6C H 0.757194 0.402656 0.110257 0.063 Uiso 1 1 calc R U . . .
 C7 C 0.3124(4) 0.7216(3) 0.3327(2) 0.0416(9) Uani 1 1 d . . . . .
 H7A H 0.380378 0.737871 0.299989 0.062 Uiso 1 1 calc R U . . .
 H7B H 0.256649 0.787186 0.357997 0.062 Uiso 1 1 calc R U . . .
 H7C H 0.261618 0.701174 0.302257 0.062 Uiso 1 1 calc R U . . .
 C8 C 0.2678(4) 0.5921(3) 0.4373(2) 0.0389(9) Uani 1 1 d . . . . .
 H8A H 0.224087 0.569980 0.403117 0.058 Uiso 1 1 calc R U . . .
 H8B H 0.205628 0.654665 0.463154 0.058 Uiso 1 1 calc R U . . .
 H8C H 0.306528 0.529822 0.474665 0.058 Uiso 1 1 calc R U . . .
 C4 C 0.4813(4) 0.3854(3) 0.0810(2) 0.0411(9) Uani 1 1 d . . . . .
 H4A H 0.423042 0.354236 0.111421 0.062 Uiso 1 1 calc R U . . .
 H4B H 0.514403 0.348343 0.034639 0.062 Uiso 1 1 calc R U . . .
 H4C H 0.434905 0.464703 0.067898 0.062 Uiso 1 1 calc R U . . .
 C45 C 0.9027(4) -0.1756(3) 0.3494(2) 0.0427(9) Uani 1 1 d . . . . .
 H45A H 0.874155 -0.174826 0.403451 0.064 Uiso 1 1 calc R U . . .
 H45B H 0.996221 -0.198802 0.342540 0.064 Uiso 1 1 calc R U . . .
 H45C H 0.877761 -0.227489 0.327947 0.064 Uiso 1 1 calc R U . . .
 B1 B 0.4205(3) 0.5561(3) 0.20840(19) 0.0223(7) Uani 1 1 d . . . . .
 C28 C 1.1392(4) 0.0449(3) 0.2575(2) 0.0417(9) Uani 1 1 d . . . . .
 H28A H 1.223534 0.047537 0.240269 0.063 Uiso 1 1 calc R U . . .
 H28B H 1.139064 -0.026338 0.248260 0.063 Uiso 1 1 calc R U . . .
 H28C H 1.120698 0.053531 0.311619 0.063 Uiso 1 1 calc R U . . .
 C21 C 0.9308(5) 0.5283(3) 0.3975(2) 0.0520(12) Uani 1 1 d . . . . .
 H21A H 0.989721 0.462017 0.424622 0.078 Uiso 1 1 calc R U . . .
 H21B H 0.869129 0.575904 0.433999 0.078 Uiso 1 1 calc R U . . .
 H21C H 0.979587 0.568679 0.366945 0.078 Uiso 1 1 calc R U . . .
 C20 C 0.7607(4) 0.5962(3) 0.3044(3) 0.0565(12) Uani 1 1 d . . . . .
 H20A H 0.805959 0.638016 0.271851 0.085 Uiso 1 1 calc R U . . .
 H20B H 0.700054 0.643366 0.341392 0.085 Uiso 1 1 calc R U . . .
 H20C H 0.713899 0.572153 0.273476 0.085 Uiso 1 1 calc R U . . .
 C49 C 0.5955(5) 0.8865(4) 0.0958(3) 0.0628(13) Uani 1 1 d . . . . .
 H49A H 0.537147 0.890252 0.058462 0.075 Uiso 1 1 calc R U . . .
 H49B H 0.562707 0.859629 0.145363 0.075 Uiso 1 1 calc R U . . .
 C01J C 0.7254(5) 0.8011(5) 0.0745(3) 0.0708(15) Uani 1 1 d . . . . .
 H01A H 0.764022 0.832292 0.028934 0.085 Uiso 1 1 calc R U . . .
 H01B H 0.780336 0.788634 0.115834 0.085 Uiso 1 1 calc R U . . .
 C46 C 0.8641(5) 0.6071(4) 0.0423(3) 0.0686(14) Uani 1 1 d . . . . .
 H46A H 0.916069 0.641675 0.008513 0.103 Uiso 1 1 calc R U . . .
 H46B H 0.857466 0.548165 0.017916 0.103 Uiso 1 1 calc R U . . .
 H46C H 0.904843 0.575876 0.089459 0.103 Uiso 1 1 calc R U . . .
 C50 C 0.5855(6) 1.0017(5) 0.1008(4) 0.0790(16) Uani 1 1 d . . . . .
 H50A H 0.621872 1.028268 0.052342 0.095 Uiso 1 1 calc R U . . .
 H50B H 0.638342 0.999869 0.140725 0.095 Uiso 1 1 calc R U . . .
 C47 C 0.7300(6) 0.6941(5) 0.0596(4) 0.0877(19) Uani 1 1 d . . . . .
 H47A H 0.679519 0.705668 0.016236 0.105 Uiso 1 1 calc R U . . .
 H47B H 0.687405 0.664366 0.104032 0.105 Uiso 1 1 calc R U . . .
 C52 C 0.4505(5) 1.0828(5) 0.1178(3) 0.0806(16) Uani 1 1 d . . . . .
 H52A H 0.398141 1.087776 0.077494 0.121 Uiso 1 1 calc R U . . .
 H52B H 0.451732 1.155762 0.121090 0.121 Uiso 1 1 calc R U . . .
 H52C H 0.413775 1.057773 0.166025 0.121 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 N3 1.951(2) . ?
 Zn1 N4 1.941(2) . ?
 Zn1 C1 1.958(3) . ?
 O1 C12 1.367(3) . ?
 O1 B1 1.451(4) . ?
 O2 C11 1.379(4) . ?
 O2 B1 1.455(4) . ?
 N3 C29 1.331(4) . ?
 N3 C17 1.442(4) . ?
 N4 C32 1.332(4) . ?
 N4 C34 1.443(3) . ?
 N1 C2 1.280(4) . ?
 N1 C10 1.477(4) . ?
 N2 C1 1.301(4) . ?
 N2 C3 1.475(4) . ?
 N2 B1 1.677(4) . ?
 C2 C1 1.495(4) . ?
 C2 B1 1.653(4) . ?
 C32 C31 1.405(4) . ?
 C32 C33 1.505(4) . ?
 C29 C31 1.404(4) . ?
 C29 C30 1.513(4) . ?
 C34 C42 1.406(4) . ?
 C34 C35 1.404(4) . ?
 C17 C18 1.397(4) . ?
 C17 C25 1.413(4) . ?
 C31 H31 0.9500 . ?
 C43 H43 1.0000 . ?
 C43 C42 1.531(4) . ?
 C43 C44 1.521(5) . ?
 C43 C45 1.533(5) . ?
 C10 C9 1.525(4) . ?
 C10 C7 1.527(5) . ?
 C10 C8 1.526(5) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.377(5) . ?
 C23 C22 1.379(5) . ?
 C18 C22 1.394(4) . ?
 C18 C19 1.521(5) . ?
 C3 C5 1.528(4) . ?
 C3 C6 1.525(5) . ?
 C3 C4 1.521(5) . ?
 C42 C41 1.394(4) . ?
 C35 C36 1.517(4) . ?
 C35 C39 1.396(4) . ?
 C12 C11 1.385(4) . ?
 C12 C13 1.378(4) . ?
 C11 C16 1.367(4) . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 C36 H36 1.0000 . ?
 C36 C38 1.535(4) . ?
 C36 C37 1.530(5) . ?
 C25 C26 1.522(4) . ?
 C25 C24 1.394(4) . ?
 C30 H30A 0.9800 . ?
 C30 H30B 0.9800 . ?
 C30 H30C 0.9800 . ?
 C40 H40 0.9500 . ?
 C40 C39 1.377(5) . ?
 C40 C41 1.385(5) . ?
 C26 H26 1.0000 . ?
 C26 C27 1.533(4) . ?
 C26 C28 1.529(5) . ?
 C24 H24 0.9500 . ?
 C22 H22 0.9500 . ?
 C39 H39 0.9500 . ?
 C15 H15 0.9500 . ?
 C15 C14 1.379(5) . ?
 C15 C16 1.408(5) . ?
 C14 H14 0.9500 . ?
 C14 C13 1.397(5) . ?
 C16 H16 0.9500 . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C13 H13 0.9500 . ?
 C44 H44A 0.9800 . ?
 C44 H44B 0.9800 . ?
 C44 H44C 0.9800 . ?
 C5 H5A 0.9800 . ?
 C5 H5B 0.9800 . ?
 C5 H5C 0.9800 . ?
 C41 H41 0.9500 . ?
 C19 H19 1.0000 . ?
 C19 C21 1.538(6) . ?
 C19 C20 1.537(6) . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 0.9800 . ?
 C37 H37A 0.9800 . ?
 C37 H37B 0.9800 . ?
 C37 H37C 0.9800 . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C6 H6A 0.9800 . ?
 C6 H6B 0.9800 . ?
 C6 H6C 0.9800 . ?
 C7 H7A 0.9800 . ?
 C7 H7B 0.9800 . ?
 C7 H7C 0.9800 . ?
 C8 H8A 0.9800 . ?
 C8 H8B 0.9800 . ?
 C8 H8C 0.9800 . ?
 C4 H4A 0.9800 . ?
 C4 H4B 0.9800 . ?
 C4 H4C 0.9800 . ?
 C45 H45A 0.9800 . ?
 C45 H45B 0.9800 . ?
 C45 H45C 0.9800 . ?
 C28 H28A 0.9800 . ?
 C28 H28B 0.9800 . ?
 C28 H28C 0.9800 . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C49 H49A 0.9900 . ?
 C49 H49B 0.9900 . ?
 C49 C01J 1.503(7) . ?
 C49 C50 1.497(7) . ?
 C01J H01A 0.9900 . ?
 C01J H01B 0.9900 . ?
 C01J C47 1.458(7) . ?
 C46 H46A 0.9800 . ?
 C46 H46B 0.9800 . ?
 C46 H46C 0.9800 . ?
 C46 C47 1.529(8) . ?
 C50 H50A 0.9900 . ?
 C50 H50B 0.9900 . ?
 C50 C52 1.508(8) . ?
 C47 H47A 0.9900 . ?
 C47 H47B 0.9900 . ?
 C52 H52A 0.9800 . ?
 C52 H52B 0.9800 . ?
 C52 H52C 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
 N3 Zn1 C1 129.50(11) . . ?
 N4 Zn1 N3 97.95(10) . . ?
 N4 Zn1 C1 131.51(11) . . ?
 C12 O1 B1 106.0(2) . . ?
 C11 O2 B1 105.6(2) . . ?
 C29 N3 Zn1 118.35(19) . . ?
 C29 N3 C17 119.2(2) . . ?
 C17 N3 Zn1 122.41(18) . . ?
 C32 N4 Zn1 118.19(19) . . ?
 C32 N4 C34 118.3(2) . . ?
 C34 N4 Zn1 123.49(18) . . ?
 C2 N1 C10 120.5(3) . . ?
 C1 N2 C3 127.5(3) . . ?
 C1 N2 B1 95.2(2) . . ?
 C3 N2 B1 137.3(2) . . ?
 N1 C2 C1 122.2(3) . . ?
 N1 C2 B1 148.4(3) . . ?
 C1 C2 B1 89.2(2) . . ?
 N2 C1 Zn1 134.9(2) . . ?
 N2 C1 C2 97.3(2) . . ?
 C2 C1 Zn1 127.8(2) . . ?
 N4 C32 C31 123.6(3) . . ?
 N4 C32 C33 119.2(3) . . ?
 C31 C32 C33 117.3(2) . . ?
 N3 C29 C31 123.9(3) . . ?
 N3 C29 C30 119.6(3) . . ?
 C31 C29 C30 116.5(2) . . ?
 C42 C34 N4 118.8(3) . . ?
 C35 C34 N4 120.3(2) . . ?
 C35 C34 C42 120.9(3) . . ?
 C18 C17 N3 121.0(3) . . ?
 C18 C17 C25 120.9(3) . . ?
 C25 C17 N3 118.1(3) . . ?
 C32 C31 H31 115.4 . . ?
 C29 C31 C32 129.1(3) . . ?
 C29 C31 H31 115.4 . . ?
 C42 C43 H43 108.3 . . ?
 C42 C43 C45 112.4(3) . . ?
 C44 C43 H43 108.3 . . ?
 C44 C43 C42 110.7(3) . . ?
 C44 C43 C45 108.9(3) . . ?
 C45 C43 H43 108.3 . . ?
 N1 C10 C9 106.0(3) . . ?
 N1 C10 C7 115.2(3) . . ?
 N1 C10 C8 106.7(3) . . ?
 C9 C10 C7 109.6(3) . . ?
 C9 C10 C8 109.8(3) . . ?
 C8 C10 C7 109.5(3) . . ?
 C24 C23 H23 120.3 . . ?
 C24 C23 C22 119.3(3) . . ?
 C22 C23 H23 120.3 . . ?
 C17 C18 C19 122.6(3) . . ?
 C22 C18 C17 118.6(3) . . ?
 C22 C18 C19 118.9(3) . . ?
 N2 C3 C5 111.4(2) . . ?
 N2 C3 C6 106.8(3) . . ?
 N2 C3 C4 106.4(3) . . ?
 C6 C3 C5 110.0(3) . . ?
 C4 C3 C5 111.0(3) . . ?
 C4 C3 C6 111.1(3) . . ?
 C34 C42 C43 122.6(3) . . ?
 C41 C42 C34 118.4(3) . . ?
 C41 C42 C43 119.0(3) . . ?
 C34 C35 C36 122.3(3) . . ?
 C39 C35 C34 118.1(3) . . ?
 C39 C35 C36 119.6(3) . . ?
 O1 C12 C11 110.6(3) . . ?
 O1 C12 C13 128.0(3) . . ?
 C13 C12 C11 121.3(3) . . ?
 O2 C11 C12 110.2(3) . . ?
 C16 C11 O2 127.9(3) . . ?
 C16 C11 C12 121.9(3) . . ?
 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 . . ?
 C35 C36 H36 107.9 . . ?
 C35 C36 C38 111.1(3) . . ?
 C35 C36 C37 111.3(3) . . ?
 C38 C36 H36 107.9 . . ?
 C37 C36 H36 107.9 . . ?
 C37 C36 C38 110.5(3) . . ?
 C17 C25 C26 121.7(3) . . ?
 C24 C25 C17 117.8(3) . . ?
 C24 C25 C26 120.5(3) . . ?
 C29 C30 H30A 109.5 . . ?
 C29 C30 H30B 109.5 . . ?
 C29 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 C39 C40 H40 120.5 . . ?
 C39 C40 C41 119.1(3) . . ?
 C41 C40 H40 120.5 . . ?
 C25 C26 H26 107.2 . . ?
 C25 C26 C27 112.5(3) . . ?
 C25 C26 C28 111.8(3) . . ?
 C27 C26 H26 107.2 . . ?
 C28 C26 H26 107.2 . . ?
 C28 C26 C27 110.6(3) . . ?
 C23 C24 C25 121.9(3) . . ?
 C23 C24 H24 119.0 . . ?
 C25 C24 H24 119.0 . . ?
 C23 C22 C18 121.4(3) . . ?
 C23 C22 H22 119.3 . . ?
 C18 C22 H22 119.3 . . ?
 C35 C39 H39 119.0 . . ?
 C40 C39 C35 121.9(3) . . ?
 C40 C39 H39 119.0 . . ?
 C14 C15 H15 119.5 . . ?
 C14 C15 C16 121.0(3) . . ?
 C16 C15 H15 119.5 . . ?
 C15 C14 H14 119.5 . . ?
 C15 C14 C13 121.1(3) . . ?
 C13 C14 H14 119.5 . . ?
 C11 C16 C15 117.2(3) . . ?
 C11 C16 H16 121.4 . . ?
 C15 C16 H16 121.4 . . ?
 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 . . ?
 C12 C13 C14 117.5(3) . . ?
 C12 C13 H13 121.3 . . ?
 C14 C13 H13 121.3 . . ?
 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 . . ?
 C3 C5 H5A 109.5 . . ?
 C3 C5 H5B 109.5 . . ?
 C3 C5 H5C 109.5 . . ?
 H5A C5 H5B 109.5 . . ?
 H5A C5 H5C 109.5 . . ?
 H5B C5 H5C 109.5 . . ?
 C42 C41 H41 119.2 . . ?
 C40 C41 C42 121.5(3) . . ?
 C40 C41 H41 119.2 . . ?
 C18 C19 H19 108.2 . . ?
 C18 C19 C21 111.5(3) . . ?
 C18 C19 C20 109.1(3) . . ?
 C21 C19 H19 108.2 . . ?
 C20 C19 H19 108.2 . . ?
 C20 C19 C21 111.4(3) . . ?
 C36 C38 H38A 109.5 . . ?
 C36 C38 H38B 109.5 . . ?
 C36 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 C36 C37 H37A 109.5 . . ?
 C36 C37 H37B 109.5 . . ?
 C36 C37 H37C 109.5 . . ?
 H37A C37 H37B 109.5 . . ?
 H37A C37 H37C 109.5 . . ?
 H37B C37 H37C 109.5 . . ?
 C10 C9 H9A 109.5 . . ?
 C10 C9 H9B 109.5 . . ?
 C10 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C3 C6 H6A 109.5 . . ?
 C3 C6 H6B 109.5 . . ?
 C3 C6 H6C 109.5 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 C10 C7 H7A 109.5 . . ?
 C10 C7 H7B 109.5 . . ?
 C10 C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 C10 C8 H8A 109.5 . . ?
 C10 C8 H8B 109.5 . . ?
 C10 C8 H8C 109.5 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?
 C3 C4 H4A 109.5 . . ?
 C3 C4 H4B 109.5 . . ?
 C3 C4 H4C 109.5 . . ?
 H4A C4 H4B 109.5 . . ?
 H4A C4 H4C 109.5 . . ?
 H4B C4 H4C 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 . . ?
 O1 B1 O2 107.5(2) . . ?
 O1 B1 N2 113.8(2) . . ?
 O1 B1 C2 120.2(3) . . ?
 O2 B1 N2 113.0(2) . . ?
 O2 B1 C2 121.1(3) . . ?
 C2 B1 N2 78.3(2) . . ?
 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 . . ?
 C19 C21 H21A 109.5 . . ?
 C19 C21 H21B 109.5 . . ?
 C19 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 C19 C20 H20A 109.5 . . ?
 C19 C20 H20B 109.5 . . ?
 C19 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 H49A C49 H49B 107.2 . . ?
 C01J C49 H49A 107.8 . . ?
 C01J C49 H49B 107.8 . . ?
 C50 C49 H49A 107.8 . . ?
 C50 C49 H49B 107.8 . . ?
 C50 C49 C01J 118.0(4) . . ?
 C49 C01J H01A 108.1 . . ?
 C49 C01J H01B 108.1 . . ?
 H01A C01J H01B 107.3 . . ?
 C47 C01J C49 116.9(5) . . ?
 C47 C01J H01A 108.1 . . ?
 C47 C01J H01B 108.1 . . ?
 H46A C46 H46B 109.5 . . ?
 H46A C46 H46C 109.5 . . ?
 H46B C46 H46C 109.5 . . ?
 C47 C46 H46A 109.5 . . ?
 C47 C46 H46B 109.5 . . ?
 C47 C46 H46C 109.5 . . ?
 C49 C50 H50A 108.7 . . ?
 C49 C50 H50B 108.7 . . ?
 C49 C50 C52 114.1(5) . . ?
 H50A C50 H50B 107.6 . . ?
 C52 C50 H50A 108.7 . . ?
 C52 C50 H50B 108.7 . . ?
 C01J C47 C46 115.6(5) . . ?
 C01J C47 H47A 108.4 . . ?
 C01J C47 H47B 108.4 . . ?
 C46 C47 H47A 108.4 . . ?
 C46 C47 H47B 108.4 . . ?
 H47A C47 H47B 107.4 . . ?
 C50 C52 H52A 109.5 . . ?
 C50 C52 H52B 109.5 . . ?
 C50 C52 H52C 109.5 . . ?
 H52A C52 H52B 109.5 . . ?
 H52A C52 H52C 109.5 . . ?
 H52B C52 H52C 109.5 . . ?

_olex2_submission_special_instructions  'No special instructions were received'
