data_xgph2n2_zn_0m_5
_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           'C47 H55 B N4 O2 Zn, C3 H7'
_chemical_formula_sum              'C50 H62 B N4 O2 Zn'
_chemical_formula_weight           827.21
_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        '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                     10.9759(13)
_cell_length_b                     11.303(3)
_cell_length_c                     19.281(4)
_cell_angle_alpha                  100.700(13)
_cell_angle_beta                   91.091(9)
_cell_angle_gamma                  108.195(15)
_cell_volume                       2225.4(8)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      306
_cell_measurement_temperature      100.00
_cell_measurement_theta_max        68.197
_cell_measurement_theta_min        24.648
_shelx_estimated_absorpt_T_max     0.958
_shelx_estimated_absorpt_T_min     0.862
_exptl_absorpt_coefficient_mu      1.093
_exptl_absorpt_correction_T_max    0.652
_exptl_absorpt_correction_T_min    0.411
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0913 before and 0.0502 after correction.
 
For component 2:
 wR2(int) was 0.1030 before and 0.0619 after correction.
 The Ratio of minimum to maximum transmission is 0.84.

Final HKLF 4 output contains 29895 reflections, Rint = 0.0556
 (18557 with I > 3sig(I), Rint = 0.0476)
;
_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      1.234
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               882
_exptl_crystal_size_max            0.14
_exptl_crystal_size_mid            0.05
_exptl_crystal_size_min            0.04
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    ?
_diffrn_reflns_av_unetI/netI       0.0604
_diffrn_reflns_Laue_measured_fraction_full  0.978
_diffrn_reflns_Laue_measured_fraction_max  0.975
_diffrn_reflns_limit_h_max         13
_diffrn_reflns_limit_h_min         -13
_diffrn_reflns_limit_k_max         13
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         23
_diffrn_reflns_limit_l_min         0
_diffrn_reflns_number              7964
_diffrn_reflns_point_group_measured_fraction_full  0.978
_diffrn_reflns_point_group_measured_fraction_max  0.975
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           68.283
_diffrn_reflns_theta_min           2.340
_diffrn_ambient_temperature        100.00
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.978
_diffrn_measured_fraction_theta_max  0.975
_diffrn_measurement_device_type    'Bruker D8 Venture'
_diffrn_measurement_method         ?
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_source_current             1.01
_diffrn_source_power               0.0505
_diffrn_source_voltage             50.0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  7434
_reflns_number_total               7964
_reflns_special_details
;
 _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         '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           0.520
_refine_diff_density_min           -0.413
_refine_diff_density_rms           0.060
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.071
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       535
_refine_ls_number_reflns           7964
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0457
_refine_ls_R_factor_gt             0.0403
_refine_ls_restrained_S_all        1.071
_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)+2.2411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0949
_refine_ls_wR_factor_ref           0.1001
_refine_special_details
;
 Refined as a 2-component twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.82387
 0.17613
2.a Ternary CH refined with riding coordinates:
 C38(H38), C26(H26), C33(H33), C45(H45)
2.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C49(H49A,H49B)
2.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C30(H30), C43(H43), C42(H42), C18(H18), C14(H14), C11(H11),
 C29(H29), C31(H31), C41(H41), C10(H10), C12(H12), C17(H17), C2(H2), C8(H8),
 C5(H5), C16(H16), C9(H9), C4(H4), C15(H15), C3(H3)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C34(H34A,H34B,H34C), C40(H40A,H40B,H40C), C23(H23A,H23B,
 H23C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C35(H35A,H35B,H35C), C39(H39A,
 H39B,H39C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C50(H50A,H50B,H50C)
;
_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 0.40487(3) 0.45883(3) 0.24270(2) 0.01403(9) Uani 1 1 d . . . . .
 O2 O 0.18745(17) 0.44945(17) 0.28589(9) 0.0199(4) Uani 1 1 d . . . . .
 O1 O -0.01122(17) 0.38283(17) 0.22262(9) 0.0207(4) Uani 1 1 d . . . . .
 N4 N 0.3969(2) 0.28203(18) 0.23428(11) 0.0155(4) Uani 1 1 d . . . . .
 N3 N 0.5271(2) 0.54106(18) 0.32391(10) 0.0135(4) Uani 1 1 d . . . . .
 N2 N 0.1879(2) 0.45309(19) 0.15967(11) 0.0178(4) Uani 1 1 d . . . . .
 N1 N 0.3249(2) 0.51026(19) 0.17111(11) 0.0163(4) Uani 1 1 d . . . . .
 C19 C 0.4585(3) 0.2503(2) 0.28377(13) 0.0173(5) Uani 1 1 d . . . . .
 C24 C 0.5935(2) 0.6764(2) 0.33729(12) 0.0146(5) Uani 1 1 d . . . . .
 C13 C 0.3697(3) 0.6316(2) 0.15603(12) 0.0164(5) Uani 1 1 d . . . . .
 C22 C 0.5549(2) 0.4688(2) 0.36525(12) 0.0156(5) Uani 1 1 d . . . . .
 C36 C 0.3518(3) 0.1982(2) 0.16598(13) 0.0166(5) Uani 1 1 d . . . . .
 C25 C 0.5264(2) 0.7616(2) 0.36183(13) 0.0166(5) Uani 1 1 d . . . . .
 C20 C 0.4728(3) 0.1198(2) 0.27411(14) 0.0219(6) Uani 1 1 d . . . . .
 H20A H 0.413317 0.062561 0.234564 0.033 Uiso 1 1 calc R U . . .
 H20B H 0.453065 0.086697 0.317534 0.033 Uiso 1 1 calc R U . . .
 H20C H 0.561373 0.125356 0.263962 0.033 Uiso 1 1 calc R U . . .
 C32 C 0.7216(2) 0.7218(2) 0.32000(13) 0.0175(5) Uani 1 1 d . . . . .
 C21 C 0.5180(2) 0.3359(2) 0.34780(13) 0.0176(5) Uani 1 1 d . . . . .
 H21 H 0.535549 0.296770 0.384651 0.021 Uiso 1 1 calc R U . . .
 C30 C 0.7780(3) 0.8522(2) 0.32605(14) 0.0213(6) Uani 1 1 d . . . . .
 H30 H 0.863807 0.884250 0.313753 0.026 Uiso 1 1 calc R U . . .
 C37 C 0.4354(3) 0.2052(2) 0.11190(13) 0.0187(5) Uani 1 1 d . . . . .
 C43 C 0.1795(3) 0.0485(2) 0.08512(14) 0.0213(6) Uani 1 1 d . . . . .
 H43 H 0.092143 -0.003815 0.075194 0.026 Uiso 1 1 calc R U . . .
 C42 C 0.2619(3) 0.0510(2) 0.03196(14) 0.0227(6) Uani 1 1 d . . . . .
 H42 H 0.231518 -0.000729 -0.013644 0.027 Uiso 1 1 calc R U . . .
 C38 C 0.5736(3) 0.2944(2) 0.12167(14) 0.0235(6) Uani 1 1 d . . . . .
 H38 H 0.587581 0.348608 0.170285 0.028 Uiso 1 1 calc R U . . .
 C6 C 0.0918(3) 0.4075(2) 0.32988(14) 0.0207(6) Uani 1 1 d . . . . .
 C1 C -0.0273(3) 0.3681(2) 0.29197(14) 0.0204(5) Uani 1 1 d . . . . .
 C18 C 0.5035(3) 0.6924(2) 0.16296(14) 0.0206(5) Uani 1 1 d . . . . .
 H18 H 0.558942 0.649785 0.177121 0.025 Uiso 1 1 calc R U . . .
 C7 C 0.1353(3) 0.4009(2) 0.08786(13) 0.0190(5) Uani 1 1 d . . . . .
 C14 C 0.2906(3) 0.6959(2) 0.13445(13) 0.0206(6) Uani 1 1 d . . . . .
 H14 H 0.199834 0.657174 0.129478 0.025 Uiso 1 1 calc R U . . .
 C11 C 0.1559(3) 0.3071(3) -0.03161(15) 0.0295(7) Uani 1 1 d . . . . .
 H11 H 0.206690 0.279828 -0.066498 0.035 Uiso 1 1 calc R U . . .
 C29 C 0.5884(3) 0.8913(2) 0.36746(14) 0.0200(5) Uani 1 1 d . . . . .
 H29 H 0.544016 0.949614 0.384091 0.024 Uiso 1 1 calc R U . . .
 C26 C 0.3887(3) 0.7170(2) 0.38205(14) 0.0199(5) Uani 1 1 d . . . . .
 H26 H 0.358729 0.621929 0.372536 0.024 Uiso 1 1 calc R U . . .
 C31 C 0.7125(3) 0.9365(2) 0.34942(15) 0.0235(6) Uani 1 1 d . . . . .
 H31 H 0.753115 1.025245 0.353015 0.028 Uiso 1 1 calc R U . . .
 C44 C 0.2213(3) 0.1207(2) 0.15305(14) 0.0188(5) Uani 1 1 d . . . . .
 C41 C 0.3883(3) 0.1286(2) 0.04485(14) 0.0233(6) Uani 1 1 d . . . . .
 H41 H 0.444262 0.130240 0.007790 0.028 Uiso 1 1 calc R U . . .
 C10 C 0.0286(3) 0.2918(3) -0.04974(15) 0.0297(7) Uani 1 1 d . . . . .
 H10 H -0.008365 0.253002 -0.096658 0.036 Uiso 1 1 calc R U . . .
 C33 C 0.8002(3) 0.6347(2) 0.29367(14) 0.0216(6) Uani 1 1 d . . . . .
 H33 H 0.749480 0.546219 0.297822 0.026 Uiso 1 1 calc R U . . .
 C45 C 0.1281(3) 0.1155(3) 0.21058(15) 0.0284(6) Uani 1 1 d . . . . .
 H45 H 0.155822 0.200637 0.243256 0.034 Uiso 1 1 calc R U . . .
 C12 C 0.2104(3) 0.3620(3) 0.03728(14) 0.0247(6) Uani 1 1 d . . . . .
 H12 H 0.297991 0.372615 0.049476 0.030 Uiso 1 1 calc R U . . .
 C17 C 0.5557(3) 0.8134(3) 0.14948(15) 0.0269(6) Uani 1 1 d . . . . .
 H17 H 0.646268 0.853603 0.155209 0.032 Uiso 1 1 calc R U . . .
 C2 C -0.1401(3) 0.3247(3) 0.32213(16) 0.0279(6) Uani 1 1 d . . . . .
 H2 H -0.221412 0.299340 0.295947 0.033 Uiso 1 1 calc R U . . .
 C34 C 0.9280(3) 0.6735(3) 0.33823(17) 0.0299(7) Uani 1 1 d . . . . .
 H34A H 0.980924 0.758576 0.333130 0.045 Uiso 1 1 calc R U . . .
 H34B H 0.973432 0.612535 0.322067 0.045 Uiso 1 1 calc R U . . .
 H34C H 0.911856 0.674228 0.388090 0.045 Uiso 1 1 calc R U . . .
 C40 C 0.5986(3) 0.3828(3) 0.06845(17) 0.0349(7) Uani 1 1 d . . . . .
 H40A H 0.582456 0.331897 0.020173 0.052 Uiso 1 1 calc R U . . .
 H40B H 0.688219 0.438713 0.076079 0.052 Uiso 1 1 calc R U . . .
 H40C H 0.541058 0.434408 0.075066 0.052 Uiso 1 1 calc R U . . .
 C8 C 0.0089(3) 0.3894(3) 0.06955(14) 0.0258(6) Uani 1 1 d . . . . .
 H8 H -0.040970 0.419763 0.103857 0.031 Uiso 1 1 calc R U . . .
 B1 B 0.1216(3) 0.4311(3) 0.21919(15) 0.0179(6) Uani 1 1 d . . . . .
 C23 C 0.6335(3) 0.5327(2) 0.43507(14) 0.0226(6) Uani 1 1 d . . . . .
 H23A H 0.723324 0.572612 0.426375 0.034 Uiso 1 1 calc R U . . .
 H23B H 0.628842 0.469188 0.464167 0.034 Uiso 1 1 calc R U . . .
 H23C H 0.599256 0.597742 0.459952 0.034 Uiso 1 1 calc R U . . .
 C5 C 0.1034(3) 0.4033(3) 0.40049(15) 0.0318(7) Uani 1 1 d . . . . .
 H5 H 0.185028 0.430054 0.426420 0.038 Uiso 1 1 calc R U . . .
 C28 C 0.3800(3) 0.7645(3) 0.46107(15) 0.0293(6) Uani 1 1 d . . . . .
 H28A H 0.436368 0.735862 0.489225 0.044 Uiso 1 1 calc R U . . .
 H28B H 0.290980 0.730363 0.472902 0.044 Uiso 1 1 calc R U . . .
 H28C H 0.406947 0.857607 0.471575 0.044 Uiso 1 1 calc R U . . .
 C27 C 0.2989(3) 0.7585(3) 0.33731(15) 0.0258(6) Uani 1 1 d . . . . .
 H27A H 0.325331 0.851531 0.346350 0.039 Uiso 1 1 calc R U . . .
 H27B H 0.210398 0.724733 0.349918 0.039 Uiso 1 1 calc R U . . .
 H27C H 0.303521 0.725735 0.287012 0.039 Uiso 1 1 calc R U . . .
 C16 C 0.4762(3) 0.8762(2) 0.12762(14) 0.0273(6) Uani 1 1 d . . . . .
 H16 H 0.511792 0.958894 0.117861 0.033 Uiso 1 1 calc R U . . .
 C9 C -0.0446(3) 0.3332(3) 0.00077(15) 0.0320(7) Uani 1 1 d . . . . .
 H9 H -0.131939 0.323336 -0.011569 0.038 Uiso 1 1 calc R U . . .
 C35 C 0.8254(3) 0.6341(3) 0.21605(16) 0.0332(7) Uani 1 1 d . . . . .
 H35A H 0.743211 0.606877 0.187265 0.050 Uiso 1 1 calc R U . . .
 H35B H 0.873107 0.575178 0.200120 0.050 Uiso 1 1 calc R U . . .
 H35C H 0.876046 0.719909 0.210916 0.050 Uiso 1 1 calc R U . . .
 C39 C 0.6702(3) 0.2215(3) 0.11637(19) 0.0348(7) Uani 1 1 d . . . . .
 H39A H 0.653405 0.165368 0.150637 0.052 Uiso 1 1 calc R U . . .
 H39B H 0.757675 0.281808 0.126665 0.052 Uiso 1 1 calc R U . . .
 H39C H 0.661345 0.170539 0.068412 0.052 Uiso 1 1 calc R U . . .
 C4 C -0.0098(3) 0.3583(3) 0.43191(16) 0.0371(8) Uani 1 1 d . . . . .
 H4 H -0.005909 0.353539 0.480536 0.044 Uiso 1 1 calc R U . . .
 C48 C 0.0561(3) 0.0496(3) 0.48950(17) 0.0378(8) Uani 1 1 d . . . . .
 H48A H 0.023862 0.086310 0.453133 0.045 Uiso 1 1 calc R U . . .
 H48B H 0.091614 0.118854 0.531406 0.045 Uiso 1 1 calc R U . . .
 C15 C 0.3447(3) 0.8166(2) 0.12026(14) 0.0266(6) Uani 1 1 d . . . . .
 H15 H 0.290047 0.859188 0.105141 0.032 Uiso 1 1 calc R U . . .
 C3 C -0.1289(3) 0.3200(3) 0.39379(16) 0.0339(7) Uani 1 1 d . . . . .
 H3 H -0.204622 0.289731 0.417013 0.041 Uiso 1 1 calc R U . . .
 C46 C 0.1324(3) 0.0169(4) 0.25428(18) 0.0440(9) Uani 1 1 d . . . . .
 H46A H 0.108403 -0.067451 0.223283 0.066 Uiso 1 1 calc R U . . .
 H46B H 0.071809 0.016295 0.291009 0.066 Uiso 1 1 calc R U . . .
 H46C H 0.219600 0.038442 0.276566 0.066 Uiso 1 1 calc R U . . .
 C47 C -0.0110(3) 0.0884(3) 0.18199(19) 0.0363(7) Uani 1 1 d . . . . .
 H47A H -0.013323 0.145770 0.149983 0.055 Uiso 1 1 calc R U . . .
 H47B H -0.063132 0.101970 0.221542 0.055 Uiso 1 1 calc R U . . .
 H47C H -0.045654 0.000085 0.156144 0.055 Uiso 1 1 calc R U . . .
 C49 C 0.1635(3) 0.0048(3) 0.46115(18) 0.0406(8) Uani 1 1 d . . . . .
 H49A H 0.131113 -0.057004 0.415972 0.049 Uiso 1 1 calc R U . . .
 H49B H 0.189911 -0.040396 0.494997 0.049 Uiso 1 1 calc R U . . .
 C50 C 0.2790(4) 0.1089(3) 0.4486(2) 0.0473(9) Uani 1 1 d . . . . .
 H50A H 0.254562 0.152398 0.413826 0.071 Uiso 1 1 calc R U . . .
 H50B H 0.345198 0.072640 0.430486 0.071 Uiso 1 1 calc R U . . .
 H50C H 0.312869 0.169854 0.493175 0.071 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 N4 1.949(2) . ?
 Zn1 N3 1.9280(19) . ?
 Zn1 N1 1.893(2) . ?
 O2 C6 1.385(3) . ?
 O2 B1 1.411(3) . ?
 O1 C1 1.386(3) . ?
 O1 B1 1.396(4) . ?
 N4 C19 1.323(3) . ?
 N4 C36 1.448(3) . ?
 N3 C24 1.445(3) . ?
 N3 C22 1.336(3) . ?
 N2 N1 1.434(3) . ?
 N2 C7 1.432(3) . ?
 N2 B1 1.390(4) . ?
 N1 C13 1.392(3) . ?
 C19 C20 1.510(3) . ?
 C19 C21 1.420(3) . ?
 C24 C25 1.408(4) . ?
 C24 C32 1.409(4) . ?
 C13 C18 1.405(4) . ?
 C13 C14 1.396(4) . ?
 C22 C21 1.400(3) . ?
 C22 C23 1.511(3) . ?
 C36 C37 1.399(4) . ?
 C36 C44 1.416(4) . ?
 C25 C29 1.392(4) . ?
 C25 C26 1.520(4) . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C32 C30 1.391(4) . ?
 C32 C33 1.527(4) . ?
 C21 H21 0.9500 . ?
 C30 H30 0.9500 . ?
 C30 C31 1.381(4) . ?
 C37 C38 1.522(4) . ?
 C37 C41 1.403(4) . ?
 C43 H43 0.9500 . ?
 C43 C42 1.378(4) . ?
 C43 C44 1.392(4) . ?
 C42 H42 0.9500 . ?
 C42 C41 1.380(4) . ?
 C38 H38 1.0000 . ?
 C38 C40 1.532(4) . ?
 C38 C39 1.526(4) . ?
 C6 C1 1.386(4) . ?
 C6 C5 1.376(4) . ?
 C1 C2 1.366(4) . ?
 C18 H18 0.9500 . ?
 C18 C17 1.384(4) . ?
 C7 C12 1.386(4) . ?
 C7 C8 1.384(4) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.388(4) . ?
 C11 H11 0.9500 . ?
 C11 C10 1.384(4) . ?
 C11 C12 1.392(4) . ?
 C29 H29 0.9500 . ?
 C29 C31 1.374(4) . ?
 C26 H26 1.0000 . ?
 C26 C28 1.534(4) . ?
 C26 C27 1.530(4) . ?
 C31 H31 0.9500 . ?
 C44 C45 1.519(4) . ?
 C41 H41 0.9500 . ?
 C10 H10 0.9500 . ?
 C10 C9 1.381(5) . ?
 C33 H33 1.0000 . ?
 C33 C34 1.526(4) . ?
 C33 C35 1.526(4) . ?
 C45 H45 1.0000 . ?
 C45 C46 1.528(5) . ?
 C45 C47 1.531(4) . ?
 C12 H12 0.9500 . ?
 C17 H17 0.9500 . ?
 C17 C16 1.388(4) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.397(4) . ?
 C34 H34A 0.9800 . ?
 C34 H34B 0.9800 . ?
 C34 H34C 0.9800 . ?
 C40 H40A 0.9800 . ?
 C40 H40B 0.9800 . ?
 C40 H40C 0.9800 . ?
 C8 H8 0.9500 . ?
 C8 C9 1.390(4) . ?
 C23 H23A 0.9800 . ?
 C23 H23B 0.9800 . ?
 C23 H23C 0.9800 . ?
 C5 H5 0.9500 . ?
 C5 C4 1.385(5) . ?
 C28 H28A 0.9800 . ?
 C28 H28B 0.9800 . ?
 C28 H28C 0.9800 . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C16 H16 0.9500 . ?
 C16 C15 1.381(4) . ?
 C9 H9 0.9500 . ?
 C35 H35A 0.9800 . ?
 C35 H35B 0.9800 . ?
 C35 H35C 0.9800 . ?
 C39 H39A 0.9800 . ?
 C39 H39B 0.9800 . ?
 C39 H39C 0.9800 . ?
 C4 H4 0.9500 . ?
 C4 C3 1.388(5) . ?
 C48 C48 1.505(7) 2_556 ?
 C48 H48A 0.9900 . ?
 C48 H48B 0.9900 . ?
 C48 C49 1.496(5) . ?
 C15 H15 0.9500 . ?
 C3 H3 0.9500 . ?
 C46 H46A 0.9800 . ?
 C46 H46B 0.9800 . ?
 C46 H46C 0.9800 . ?
 C47 H47A 0.9800 . ?
 C47 H47B 0.9800 . ?
 C47 H47C 0.9800 . ?
 C49 H49A 0.9900 . ?
 C49 H49B 0.9900 . ?
 C49 C50 1.496(5) . ?
 C50 H50A 0.9800 . ?
 C50 H50B 0.9800 . ?
 C50 H50C 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 N4 101.53(8) . . ?
 N1 Zn1 N4 120.86(9) . . ?
 N1 Zn1 N3 136.71(9) . . ?
 C6 O2 B1 104.9(2) . . ?
 C1 O1 B1 105.2(2) . . ?
 C19 N4 Zn1 119.28(16) . . ?
 C19 N4 C36 121.5(2) . . ?
 C36 N4 Zn1 117.33(15) . . ?
 C24 N3 Zn1 120.96(15) . . ?
 C22 N3 Zn1 118.34(16) . . ?
 C22 N3 C24 120.58(19) . . ?
 C7 N2 N1 116.9(2) . . ?
 B1 N2 N1 116.7(2) . . ?
 B1 N2 C7 125.1(2) . . ?
 N2 N1 Zn1 115.29(15) . . ?
 C13 N1 Zn1 123.22(16) . . ?
 C13 N1 N2 113.73(19) . . ?
 N4 C19 C20 121.2(2) . . ?
 N4 C19 C21 123.1(2) . . ?
 C21 C19 C20 115.7(2) . . ?
 C25 C24 N3 119.7(2) . . ?
 C25 C24 C32 120.5(2) . . ?
 C32 C24 N3 119.5(2) . . ?
 N1 C13 C18 117.4(2) . . ?
 N1 C13 C14 124.3(2) . . ?
 C14 C13 C18 118.2(2) . . ?
 N3 C22 C21 124.3(2) . . ?
 N3 C22 C23 118.8(2) . . ?
 C21 C22 C23 116.8(2) . . ?
 C37 C36 N4 118.9(2) . . ?
 C37 C36 C44 121.3(2) . . ?
 C44 C36 N4 119.6(2) . . ?
 C24 C25 C26 122.3(2) . . ?
 C29 C25 C24 118.7(2) . . ?
 C29 C25 C26 119.0(2) . . ?
 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 . . ?
 C24 C32 C33 123.2(2) . . ?
 C30 C32 C24 118.1(2) . . ?
 C30 C32 C33 118.7(2) . . ?
 C19 C21 H21 114.9 . . ?
 C22 C21 C19 130.3(2) . . ?
 C22 C21 H21 114.9 . . ?
 C32 C30 H30 119.1 . . ?
 C31 C30 C32 121.8(3) . . ?
 C31 C30 H30 119.1 . . ?
 C36 C37 C38 123.3(2) . . ?
 C36 C37 C41 118.3(2) . . ?
 C41 C37 C38 118.4(2) . . ?
 C42 C43 H43 119.2 . . ?
 C42 C43 C44 121.6(2) . . ?
 C44 C43 H43 119.2 . . ?
 C43 C42 H42 119.9 . . ?
 C43 C42 C41 120.1(2) . . ?
 C41 C42 H42 119.9 . . ?
 C37 C38 H38 107.7 . . ?
 C37 C38 C40 111.5(2) . . ?
 C37 C38 C39 111.7(2) . . ?
 C40 C38 H38 107.7 . . ?
 C39 C38 H38 107.7 . . ?
 C39 C38 C40 110.1(2) . . ?
 O2 C6 C1 109.4(2) . . ?
 C5 C6 O2 129.0(3) . . ?
 C5 C6 C1 121.6(3) . . ?
 C6 C1 O1 109.7(2) . . ?
 C2 C1 O1 127.8(2) . . ?
 C2 C1 C6 122.5(3) . . ?
 C13 C18 H18 119.5 . . ?
 C17 C18 C13 121.0(3) . . ?
 C17 C18 H18 119.5 . . ?
 C12 C7 N2 120.2(2) . . ?
 C8 C7 N2 119.4(2) . . ?
 C8 C7 C12 120.4(2) . . ?
 C13 C14 H14 120.0 . . ?
 C15 C14 C13 120.0(3) . . ?
 C15 C14 H14 120.0 . . ?
 C10 C11 H11 119.7 . . ?
 C10 C11 C12 120.7(3) . . ?
 C12 C11 H11 119.7 . . ?
 C25 C29 H29 119.4 . . ?
 C31 C29 C25 121.3(2) . . ?
 C31 C29 H29 119.4 . . ?
 C25 C26 H26 107.9 . . ?
 C25 C26 C28 111.5(2) . . ?
 C25 C26 C27 111.4(2) . . ?
 C28 C26 H26 107.9 . . ?
 C27 C26 H26 107.9 . . ?
 C27 C26 C28 110.2(2) . . ?
 C30 C31 H31 120.2 . . ?
 C29 C31 C30 119.6(2) . . ?
 C29 C31 H31 120.2 . . ?
 C36 C44 C45 121.9(2) . . ?
 C43 C44 C36 117.8(2) . . ?
 C43 C44 C45 120.3(2) . . ?
 C37 C41 H41 119.5 . . ?
 C42 C41 C37 120.9(3) . . ?
 C42 C41 H41 119.5 . . ?
 C11 C10 H10 120.2 . . ?
 C9 C10 C11 119.6(3) . . ?
 C9 C10 H10 120.2 . . ?
 C32 C33 H33 108.2 . . ?
 C34 C33 C32 111.5(2) . . ?
 C34 C33 H33 108.2 . . ?
 C34 C33 C35 109.5(2) . . ?
 C35 C33 C32 111.3(2) . . ?
 C35 C33 H33 108.2 . . ?
 C44 C45 H45 107.6 . . ?
 C44 C45 C46 111.5(3) . . ?
 C44 C45 C47 113.3(3) . . ?
 C46 C45 H45 107.6 . . ?
 C46 C45 C47 109.0(3) . . ?
 C47 C45 H45 107.6 . . ?
 C7 C12 C11 119.2(3) . . ?
 C7 C12 H12 120.4 . . ?
 C11 C12 H12 120.4 . . ?
 C18 C17 H17 119.9 . . ?
 C18 C17 C16 120.3(3) . . ?
 C16 C17 H17 119.9 . . ?
 C1 C2 H2 122.0 . . ?
 C1 C2 C3 116.0(3) . . ?
 C3 C2 H2 122.0 . . ?
 C33 C34 H34A 109.5 . . ?
 C33 C34 H34B 109.5 . . ?
 C33 C34 H34C 109.5 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?
 C38 C40 H40A 109.5 . . ?
 C38 C40 H40B 109.5 . . ?
 C38 C40 H40C 109.5 . . ?
 H40A C40 H40B 109.5 . . ?
 H40A C40 H40C 109.5 . . ?
 H40B C40 H40C 109.5 . . ?
 C7 C8 H8 120.1 . . ?
 C7 C8 C9 119.7(3) . . ?
 C9 C8 H8 120.1 . . ?
 O1 B1 O2 110.9(2) . . ?
 N2 B1 O2 121.3(2) . . ?
 N2 B1 O1 127.7(2) . . ?
 C22 C23 H23A 109.5 . . ?
 C22 C23 H23B 109.5 . . ?
 C22 C23 H23C 109.5 . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 C6 C5 H5 121.6 . . ?
 C6 C5 C4 116.8(3) . . ?
 C4 C5 H5 121.6 . . ?
 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 . . ?
 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 . . ?
 C17 C16 H16 120.5 . . ?
 C15 C16 C17 119.0(3) . . ?
 C15 C16 H16 120.5 . . ?
 C10 C9 C8 120.3(3) . . ?
 C10 C9 H9 119.8 . . ?
 C8 C9 H9 119.8 . . ?
 C33 C35 H35A 109.5 . . ?
 C33 C35 H35B 109.5 . . ?
 C33 C35 H35C 109.5 . . ?
 H35A C35 H35B 109.5 . . ?
 H35A C35 H35C 109.5 . . ?
 H35B C35 H35C 109.5 . . ?
 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 . . ?
 C5 C4 H4 119.3 . . ?
 C5 C4 C3 121.3(3) . . ?
 C3 C4 H4 119.3 . . ?
 C48 C48 H48A 108.3 2_556 . ?
 C48 C48 H48B 108.3 2_556 . ?
 H48A C48 H48B 107.4 . . ?
 C49 C48 C48 116.0(4) . 2_556 ?
 C49 C48 H48A 108.3 . . ?
 C49 C48 H48B 108.3 . . ?
 C14 C15 H15 119.3 . . ?
 C16 C15 C14 121.5(3) . . ?
 C16 C15 H15 119.3 . . ?
 C2 C3 H3 119.2 . . ?
 C4 C3 C2 121.7(3) . . ?
 C4 C3 H3 119.2 . . ?
 C45 C46 H46A 109.5 . . ?
 C45 C46 H46B 109.5 . . ?
 C45 C46 H46C 109.5 . . ?
 H46A C46 H46B 109.5 . . ?
 H46A C46 H46C 109.5 . . ?
 H46B C46 H46C 109.5 . . ?
 C45 C47 H47A 109.5 . . ?
 C45 C47 H47B 109.5 . . ?
 C45 C47 H47C 109.5 . . ?
 H47A C47 H47B 109.5 . . ?
 H47A C47 H47C 109.5 . . ?
 H47B C47 H47C 109.5 . . ?
 C48 C49 H49A 108.7 . . ?
 C48 C49 H49B 108.7 . . ?
 C48 C49 C50 114.1(3) . . ?
 H49A C49 H49B 107.6 . . ?
 C50 C49 H49A 108.7 . . ?
 C50 C49 H49B 108.7 . . ?
 C49 C50 H50A 109.5 . . ?
 C49 C50 H50B 109.5 . . ?
 C49 C50 H50C 109.5 . . ?
 H50A C50 H50B 109.5 . . ?
 H50A C50 H50C 109.5 . . ?
 H50B C50 H50C 109.5 . . ?

_olex2_submission_special_instructions  'No special instructions were received'
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.82387
 2 0.17613

