data_zncn2cy2bcat
_audit_creation_date               2024-08-16
_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           'C48 H67 B N4 O2 Zn'
_chemical_formula_sum              'C48 H67 B N4 O2 Zn'
_chemical_formula_weight           808.23
_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' 0.0181 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        '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                     12.1946(4)
_cell_length_b                     18.2169(6)
_cell_length_c                     20.8605(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       4634.1(3)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      6297
_cell_measurement_temperature      298
_cell_measurement_theta_max        67.9490
_cell_measurement_theta_min        3.2460
_shelx_estimated_absorpt_T_max     0.980
_shelx_estimated_absorpt_T_min     0.913
_exptl_absorpt_coefficient_mu      1.035
_exptl_absorpt_correction_T_max    1
_exptl_absorpt_correction_T_min    0.65482
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'CrysAlis PRO 1.171.42.49 (Rigaku Oxford Diffraction, 2022)'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.158
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               1736
_exptl_crystal_size_max            0.09
_exptl_crystal_size_mid            0.04
_exptl_crystal_size_min            0.02
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0689
_diffrn_reflns_av_unetI/netI       0.0738
_diffrn_reflns_Laue_measured_fraction_full  0.996
_diffrn_reflns_Laue_measured_fraction_max  0.991
_diffrn_reflns_limit_h_max         12
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         21
_diffrn_reflns_limit_k_min         -20
_diffrn_reflns_limit_l_max         25
_diffrn_reflns_limit_l_min         -24
_diffrn_reflns_number              17608
_diffrn_reflns_point_group_measured_fraction_full  0.913
_diffrn_reflns_point_group_measured_fraction_max  0.906
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           68.263
_diffrn_reflns_theta_min           3.221
_diffrn_ambient_temperature        298
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.996
_diffrn_measured_fraction_theta_max  0.991
_diffrn_measurement_device_type    XtaLAB
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.646
_reflns_Friedel_fraction_full      0.809
_reflns_Friedel_fraction_max       0.800
_reflns_number_gt                  6073
_reflns_number_total               7698
_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         ?
_computing_data_collection         ?
_computing_data_reduction          ?
_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           0.699
_refine_diff_density_min           -0.502
_refine_diff_density_rms           0.068
_refine_ls_abs_structure_details
;
 Flack x determined using 1969 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.08(4)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     0.980
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       515
_refine_ls_number_reflns           7698
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0798
_refine_ls_R_factor_gt             0.0679
_refine_ls_restrained_S_all        0.980
_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)+(0.1163P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1666
_refine_ls_wR_factor_ref           0.1768
_refine_special_details            ?
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C8(H8), C34(H34), C2(H2), C22(H22), C31(H31), C16(H16)
1.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C13(H13A,H13B), C5(H5A,H5B), C6(H6A,H6B), C3(H3A,H3B), C4(H4A,
 H4B), C9(H9A,H9B), C12(H12A,H12B), C10(H10A,H10B), C11(H11A,H11B)
1.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C45(H45), C28(H28), C42(H42), C39(H39), C20(H20), C40(H40),
 C18(H18), C27(H27), C41(H41), C19(H19)
1.d Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C35(H35A,H35B,H35C), C37(H37A,H37B,
 H37C), C17(H17A,H17B,H17C), C33(H33A,H33B,H33C), C23(H23A,H23B,H23C), C32(H32A,
 H32B,H32C), C24(H24A,H24B,H24C), C36(H36A,H36B,H36C)
;
_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 0.44043(6) 0.43595(4) 0.74357(3) 0.0502(2) Uani 1 1 d . . . . .
 O1 O 0.5095(3) 0.4472(2) 0.63672(17) 0.0571(10) Uani 1 1 d . . . . .
 O2 O 0.4888(4) 0.3849(2) 0.54162(19) 0.0632(11) Uani 1 1 d . . . . .
 N2 N 0.3803(4) 0.5373(3) 0.7494(2) 0.0545(11) Uani 1 1 d . . . . .
 N1 N 0.5834(4) 0.4527(3) 0.7876(2) 0.0536(12) Uani 1 1 d . . . . .
 N3 N 0.3137(5) 0.2962(3) 0.7296(2) 0.0624(14) Uani 1 1 d . . . . .
 N4 N 0.4194(4) 0.3265(3) 0.6421(2) 0.0569(13) Uani 1 1 d . . . . .
 C1 C 0.3803(5) 0.3422(3) 0.7054(3) 0.0534(14) Uani 1 1 d . . . . .
 C14 C 0.2660(5) 0.5544(3) 0.7478(3) 0.0555(13) Uani 1 1 d . . . . .
 C30 C 0.7354(5) 0.3660(4) 0.7717(3) 0.0635(17) Uani 1 1 d . . . . .
 C25 C 0.6507(5) 0.3941(3) 0.8101(3) 0.0532(14) Uani 1 1 d . . . . .
 C43 C 0.5344(5) 0.4542(3) 0.5303(3) 0.0573(15) Uani 1 1 d . . . . .
 C48 C 0.4535(5) 0.5919(3) 0.7538(3) 0.0556(13) Uani 1 1 d . . . . .
 C47 C 0.6224(6) 0.5215(4) 0.7882(3) 0.0568(15) Uani 1 1 d . . . . .
 C8 C 0.3875(6) 0.2559(3) 0.6113(3) 0.0625(17) Uani 1 1 d . . . . .
 H8 H 0.368646 0.222145 0.646150 0.075 Uiso 1 1 calc R U . . .
 C15 C 0.2141(6) 0.5761(4) 0.8048(3) 0.0650(17) Uani 1 1 d . . . . .
 C38 C 0.5447(6) 0.4910(3) 0.5868(3) 0.0581(15) Uani 1 1 d . . . . .
 C29 C 0.7983(6) 0.3088(4) 0.7962(4) 0.075(2) Uani 1 1 d . . . . .
 H29 H 0.853300 0.288674 0.770850 0.090 Uiso 1 1 calc R U . . .
 C45 C 0.5645(6) 0.5832(3) 0.7679(3) 0.0565(14) Uani 1 1 d . . . . .
 H45 H 0.606684 0.625373 0.762975 0.068 Uiso 1 1 calc R U . . .
 C21 C 0.2065(6) 0.5505(4) 0.6898(3) 0.0639(17) Uani 1 1 d . . . . .
 C34 C 0.5414(7) 0.3926(5) 0.9137(3) 0.080(2) Uani 1 1 d . . . . .
 H34 H 0.492954 0.422346 0.886678 0.096 Uiso 1 1 calc R U . . .
 C26 C 0.6316(6) 0.3649(4) 0.8717(3) 0.0616(16) Uani 1 1 d . . . . .
 C28 C 0.7820(6) 0.2813(4) 0.8562(4) 0.078(2) Uani 1 1 d . . . . .
 H28 H 0.827376 0.244484 0.872010 0.094 Uiso 1 1 calc R U . . .
 C2 C 0.2655(6) 0.3106(4) 0.7915(3) 0.0655(17) Uani 1 1 d . . . . .
 H2 H 0.310031 0.346592 0.814720 0.079 Uiso 1 1 calc R U . . .
 C22 C 0.2593(7) 0.5283(5) 0.6275(3) 0.083(2) Uani 1 1 d . . . . .
 H22 H 0.334019 0.512109 0.637583 0.099 Uiso 1 1 calc R U . . .
 C31 C 0.7556(6) 0.3935(4) 0.7037(3) 0.0702(18) Uani 1 1 d . . . . .
 H31 H 0.709925 0.437039 0.696736 0.084 Uiso 1 1 calc R U . . .
 C42 C 0.5611(7) 0.4850(4) 0.4722(3) 0.0755(19) Uani 1 1 d . . . . .
 H42 H 0.552647 0.459522 0.433847 0.091 Uiso 1 1 calc R U . . .
 C39 C 0.5855(6) 0.5616(4) 0.5896(3) 0.076(2) Uani 1 1 d . . . . .
 H39 H 0.594626 0.586396 0.628201 0.091 Uiso 1 1 calc R U . . .
 C44 C 0.4151(6) 0.6696(3) 0.7415(4) 0.0705(17) Uani 1 1 d . . . . .
 H44A H 0.373637 0.671113 0.702394 0.106 Uiso 1 1 calc R U . . .
 H44B H 0.477519 0.701477 0.737843 0.106 Uiso 1 1 calc R U . . .
 H44C H 0.369779 0.685629 0.776433 0.106 Uiso 1 1 calc R U . . .
 C16 C 0.2765(6) 0.5780(4) 0.8686(3) 0.0689(18) Uani 1 1 d . . . . .
 H16 H 0.353323 0.589216 0.858899 0.083 Uiso 1 1 calc R U . . .
 C46 C 0.7358(6) 0.5351(4) 0.8150(4) 0.0739(19) Uani 1 1 d . . . . .
 H46A H 0.739717 0.516755 0.858055 0.111 Uiso 1 1 calc R U . . .
 H46B H 0.750717 0.586849 0.814934 0.111 Uiso 1 1 calc R U . . .
 H46C H 0.789109 0.510322 0.788900 0.111 Uiso 1 1 calc R U . . .
 C7 C 0.2604(7) 0.2390(5) 0.8293(4) 0.082(2) Uani 1 1 d . . . . .
 H7A H 0.227681 0.201246 0.802667 0.099 Uiso 1 1 calc R U . . .
 H7B H 0.334327 0.223575 0.839825 0.099 Uiso 1 1 calc R U . . .
 C20 C 0.0966(7) 0.5701(5) 0.6909(4) 0.087(2) Uani 1 1 d . . . . .
 H20 H 0.056480 0.567897 0.653045 0.104 Uiso 1 1 calc R U . . .
 C13 C 0.2870(8) 0.2628(4) 0.5704(4) 0.087(2) Uani 1 1 d . . . . .
 H13A H 0.300357 0.298007 0.536426 0.104 Uiso 1 1 calc R U . . .
 H13B H 0.226572 0.280795 0.596232 0.104 Uiso 1 1 calc R U . . .
 C40 C 0.6012(7) 0.5555(5) 0.4738(3) 0.083(2) Uani 1 1 d . . . . .
 H40 H 0.621273 0.578477 0.435761 0.100 Uiso 1 1 calc R U . . .
 C18 C 0.1044(7) 0.5954(5) 0.8023(5) 0.089(2) Uani 1 1 d . . . . .
 H18 H 0.069076 0.610644 0.839498 0.107 Uiso 1 1 calc R U . . .
 C27 C 0.6986(6) 0.3081(4) 0.8928(4) 0.077(2) Uani 1 1 d . . . . .
 H27 H 0.686213 0.287827 0.933083 0.092 Uiso 1 1 calc R U . . .
 C35 C 0.4720(9) 0.3336(7) 0.9436(5) 0.117(3) Uani 1 1 d . . . . .
 H35A H 0.447209 0.300371 0.910985 0.176 Uiso 1 1 calc R U . . .
 H35B H 0.409886 0.355591 0.964335 0.176 Uiso 1 1 calc R U . . .
 H35C H 0.514708 0.307197 0.974664 0.176 Uiso 1 1 calc R U . . .
 C41 C 0.6121(7) 0.5930(5) 0.5312(4) 0.084(2) Uani 1 1 d . . . . .
 H41 H 0.638144 0.640969 0.530541 0.101 Uiso 1 1 calc R U . . .
 C5 C 0.0808(7) 0.2743(6) 0.8798(5) 0.102(3) Uani 1 1 d . . . . .
 H5A H 0.043785 0.280969 0.920512 0.122 Uiso 1 1 calc R U . . .
 H5B H 0.039499 0.238793 0.854866 0.122 Uiso 1 1 calc R U . . .
 C6 C 0.1941(8) 0.2462(6) 0.8910(4) 0.108(3) Uani 1 1 d . . . . .
 H6A H 0.189759 0.198494 0.911598 0.130 Uiso 1 1 calc R U . . .
 H6B H 0.232004 0.279196 0.919973 0.130 Uiso 1 1 calc R U . . .
 C3 C 0.1495(6) 0.3403(5) 0.7823(4) 0.078(2) Uani 1 1 d . . . . .
 H3A H 0.153838 0.388231 0.762248 0.093 Uiso 1 1 calc R U . . .
 H3B H 0.110110 0.308030 0.753316 0.093 Uiso 1 1 calc R U . . .
 C19 C 0.0461(7) 0.5924(6) 0.7452(5) 0.100(3) Uani 1 1 d . . . . .
 H19 H -0.027560 0.605617 0.744316 0.120 Uiso 1 1 calc R U . . .
 C4 C 0.0853(7) 0.3469(5) 0.8441(4) 0.092(3) Uani 1 1 d . . . . .
 H4A H 0.011237 0.363061 0.834498 0.110 Uiso 1 1 calc R U . . .
 H4B H 0.119256 0.383720 0.871186 0.110 Uiso 1 1 calc R U . . .
 C37 C 0.2738(9) 0.5029(4) 0.9005(4) 0.092(3) Uani 1 1 d . . . . .
 H37A H 0.323233 0.502449 0.936293 0.137 Uiso 1 1 calc R U . . .
 H37B H 0.295600 0.466069 0.870131 0.137 Uiso 1 1 calc R U . . .
 H37C H 0.200715 0.492712 0.915182 0.137 Uiso 1 1 calc R U . . .
 C17 C 0.2363(9) 0.6351(5) 0.9154(4) 0.095(3) Uani 1 1 d . . . . .
 H17A H 0.162395 0.623942 0.927856 0.143 Uiso 1 1 calc R U . . .
 H17B H 0.238381 0.682621 0.895473 0.143 Uiso 1 1 calc R U . . .
 H17C H 0.282585 0.635231 0.952632 0.143 Uiso 1 1 calc R U . . .
 C33 C 0.7204(8) 0.3346(5) 0.6554(4) 0.094(3) Uani 1 1 d . . . . .
 H33A H 0.725837 0.353937 0.612741 0.140 Uiso 1 1 calc R U . . .
 H33B H 0.645983 0.320422 0.663848 0.140 Uiso 1 1 calc R U . . .
 H33C H 0.767398 0.292584 0.659503 0.140 Uiso 1 1 calc R U . . .
 B1 B 0.4713(7) 0.3823(4) 0.6076(3) 0.0544(17) Uani 1 1 d . . . . .
 C23 C 0.2691(10) 0.5902(6) 0.5799(4) 0.105(3) Uani 1 1 d . . . . .
 H23A H 0.197223 0.606392 0.567626 0.157 Uiso 1 1 calc R U . . .
 H23B H 0.308060 0.573442 0.542697 0.157 Uiso 1 1 calc R U . . .
 H23C H 0.308348 0.630251 0.599146 0.157 Uiso 1 1 calc R U . . .
 C9 C 0.4816(8) 0.2207(4) 0.5751(4) 0.085(2) Uani 1 1 d . . . . .
 H9A H 0.543674 0.214386 0.603621 0.102 Uiso 1 1 calc R U . . .
 H9B H 0.504129 0.252596 0.540212 0.102 Uiso 1 1 calc R U . . .
 C12 C 0.2554(10) 0.1880(5) 0.5407(5) 0.109(4) Uani 1 1 d . . . . .
 H12A H 0.230441 0.155289 0.574334 0.131 Uiso 1 1 calc R U . . .
 H12B H 0.195363 0.195000 0.510828 0.131 Uiso 1 1 calc R U . . .
 C10 C 0.4472(10) 0.1467(4) 0.5484(4) 0.098(3) Uani 1 1 d . . . . .
 H10A H 0.507527 0.125640 0.524274 0.117 Uiso 1 1 calc R U . . .
 H10B H 0.430288 0.113719 0.583535 0.117 Uiso 1 1 calc R U . . .
 C11 C 0.3503(12) 0.1534(5) 0.5063(5) 0.120(4) Uani 1 1 d . . . . .
 H11A H 0.329103 0.105038 0.491202 0.144 Uiso 1 1 calc R U . . .
 H11B H 0.369161 0.182912 0.469170 0.144 Uiso 1 1 calc R U . . .
 C32 C 0.8755(8) 0.4151(6) 0.6920(5) 0.109(3) Uani 1 1 d . . . . .
 H32A H 0.920055 0.371668 0.690445 0.164 Uiso 1 1 calc R U . . .
 H32B H 0.900291 0.446144 0.726280 0.164 Uiso 1 1 calc R U . . .
 H32C H 0.881313 0.440979 0.652090 0.164 Uiso 1 1 calc R U . . .
 C24 C 0.1997(11) 0.4623(5) 0.5972(5) 0.115(4) Uani 1 1 d . . . . .
 H24A H 0.203422 0.421082 0.625749 0.172 Uiso 1 1 calc R U . . .
 H24B H 0.234251 0.449875 0.557262 0.172 Uiso 1 1 calc R U . . .
 H24C H 0.124386 0.474873 0.589606 0.172 Uiso 1 1 calc R U . . .
 C36 C 0.5835(9) 0.4423(6) 0.9672(5) 0.114(3) Uani 1 1 d . . . . .
 H36A H 0.631869 0.414977 0.994585 0.171 Uiso 1 1 calc R U . . .
 H36B H 0.522670 0.460279 0.991830 0.171 Uiso 1 1 calc R U . . .
 H36C H 0.622555 0.483010 0.948887 0.171 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 O1 2.392(4) . ?
 Zn1 N2 1.991(5) . ?
 Zn1 N1 1.994(5) . ?
 Zn1 C1 2.022(6) . ?
 O1 C38 1.382(7) . ?
 O1 B1 1.408(8) . ?
 O2 C43 1.400(8) . ?
 O2 B1 1.394(8) . ?
 N2 C14 1.429(8) . ?
 N2 C48 1.340(8) . ?
 N1 C25 1.425(8) . ?
 N1 C47 1.342(8) . ?
 N3 C1 1.271(8) . ?
 N3 C2 1.443(8) . ?
 N4 C1 1.433(8) . ?
 N4 C8 1.489(8) . ?
 N4 B1 1.398(9) . ?
 C14 C15 1.403(9) . ?
 C14 C21 1.413(9) . ?
 C30 C25 1.403(9) . ?
 C30 C29 1.392(10) . ?
 C30 C31 1.525(10) . ?
 C25 C26 1.410(9) . ?
 C43 C38 1.362(8) . ?
 C43 C42 1.376(9) . ?
 C48 C45 1.394(9) . ?
 C48 C44 1.513(8) . ?
 C47 C45 1.393(9) . ?
 C47 C46 1.512(10) . ?
 C8 H8 0.9800 . ?
 C8 C13 1.499(10) . ?
 C8 C9 1.516(11) . ?
 C15 C16 1.534(10) . ?
 C15 C18 1.384(11) . ?
 C38 C39 1.379(10) . ?
 C29 H29 0.9300 . ?
 C29 C28 1.362(12) . ?
 C45 H45 0.9300 . ?
 C21 C22 1.507(10) . ?
 C21 C20 1.386(10) . ?
 C34 H34 0.9800 . ?
 C34 C26 1.493(11) . ?
 C34 C35 1.504(13) . ?
 C34 C36 1.528(13) . ?
 C26 C27 1.390(10) . ?
 C28 H28 0.9300 . ?
 C28 C27 1.362(12) . ?
 C2 H2 0.9800 . ?
 C2 C7 1.526(10) . ?
 C2 C3 1.526(11) . ?
 C22 H22 0.9800 . ?
 C22 C23 1.507(12) . ?
 C22 C24 1.540(13) . ?
 C31 H31 0.9800 . ?
 C31 C33 1.532(10) . ?
 C31 C32 1.534(12) . ?
 C42 H42 0.9300 . ?
 C42 C40 1.375(11) . ?
 C39 H39 0.9300 . ?
 C39 C41 1.384(10) . ?
 C44 H44A 0.9600 . ?
 C44 H44B 0.9600 . ?
 C44 H44C 0.9600 . ?
 C16 H16 0.9800 . ?
 C16 C37 1.521(11) . ?
 C16 C17 1.509(10) . ?
 C46 H46A 0.9600 . ?
 C46 H46B 0.9600 . ?
 C46 H46C 0.9600 . ?
 C7 H7A 0.9700 . ?
 C7 H7B 0.9700 . ?
 C7 C6 1.525(11) . ?
 C20 H20 0.9300 . ?
 C20 C19 1.352(12) . ?
 C13 H13A 0.9700 . ?
 C13 H13B 0.9700 . ?
 C13 C12 1.544(11) . ?
 C40 H40 0.9300 . ?
 C40 C41 1.385(11) . ?
 C18 H18 0.9300 . ?
 C18 C19 1.388(13) . ?
 C27 H27 0.9300 . ?
 C35 H35A 0.9600 . ?
 C35 H35B 0.9600 . ?
 C35 H35C 0.9600 . ?
 C41 H41 0.9300 . ?
 C5 H5A 0.9700 . ?
 C5 H5B 0.9700 . ?
 C5 C6 1.492(12) . ?
 C5 C4 1.520(13) . ?
 C6 H6A 0.9700 . ?
 C6 H6B 0.9700 . ?
 C3 H3A 0.9700 . ?
 C3 H3B 0.9700 . ?
 C3 C4 1.513(11) . ?
 C19 H19 0.9300 . ?
 C4 H4A 0.9700 . ?
 C4 H4B 0.9700 . ?
 C37 H37A 0.9600 . ?
 C37 H37B 0.9600 . ?
 C37 H37C 0.9600 . ?
 C17 H17A 0.9600 . ?
 C17 H17B 0.9600 . ?
 C17 H17C 0.9600 . ?
 C33 H33A 0.9600 . ?
 C33 H33B 0.9600 . ?
 C33 H33C 0.9600 . ?
 C23 H23A 0.9600 . ?
 C23 H23B 0.9600 . ?
 C23 H23C 0.9600 . ?
 C9 H9A 0.9700 . ?
 C9 H9B 0.9700 . ?
 C9 C10 1.519(11) . ?
 C12 H12A 0.9700 . ?
 C12 H12B 0.9700 . ?
 C12 C11 1.501(16) . ?
 C10 H10A 0.9700 . ?
 C10 H10B 0.9700 . ?
 C10 C11 1.477(15) . ?
 C11 H11A 0.9700 . ?
 C11 H11B 0.9700 . ?
 C32 H32A 0.9600 . ?
 C32 H32B 0.9600 . ?
 C32 H32C 0.9600 . ?
 C24 H24A 0.9600 . ?
 C24 H24B 0.9600 . ?
 C24 H24C 0.9600 . ?
 C36 H36A 0.9600 . ?
 C36 H36B 0.9600 . ?
 C36 H36C 0.9600 . ?

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 O1 96.14(18) . . ?
 N2 Zn1 N1 98.8(2) . . ?
 N2 Zn1 C1 132.4(2) . . ?
 N1 Zn1 O1 96.22(17) . . ?
 N1 Zn1 C1 128.9(2) . . ?
 C1 Zn1 O1 80.39(19) . . ?
 C38 O1 Zn1 149.5(4) . . ?
 C38 O1 B1 105.3(4) . . ?
 B1 O1 Zn1 102.3(3) . . ?
 B1 O2 C43 104.9(5) . . ?
 C14 N2 Zn1 124.1(4) . . ?
 C48 N2 Zn1 116.6(4) . . ?
 C48 N2 C14 119.3(5) . . ?
 C25 N1 Zn1 122.7(4) . . ?
 C47 N1 Zn1 117.2(4) . . ?
 C47 N1 C25 119.6(5) . . ?
 C1 N3 C2 119.7(6) . . ?
 C1 N4 C8 118.9(5) . . ?
 B1 N4 C1 118.7(5) . . ?
 B1 N4 C8 121.6(5) . . ?
 N3 C1 Zn1 129.3(5) . . ?
 N3 C1 N4 116.5(5) . . ?
 N4 C1 Zn1 114.3(4) . . ?
 C15 C14 N2 118.9(5) . . ?
 C15 C14 C21 120.5(6) . . ?
 C21 C14 N2 120.6(5) . . ?
 C25 C30 C31 122.1(6) . . ?
 C29 C30 C25 117.9(7) . . ?
 C29 C30 C31 119.9(7) . . ?
 C30 C25 N1 120.5(6) . . ?
 C30 C25 C26 120.3(6) . . ?
 C26 C25 N1 119.2(5) . . ?
 C38 C43 O2 109.6(5) . . ?
 C38 C43 C42 122.6(6) . . ?
 C42 C43 O2 127.7(6) . . ?
 N2 C48 C45 125.2(5) . . ?
 N2 C48 C44 118.5(6) . . ?
 C45 C48 C44 116.3(6) . . ?
 N1 C47 C45 124.9(6) . . ?
 N1 C47 C46 118.7(6) . . ?
 C45 C47 C46 116.3(6) . . ?
 N4 C8 H8 106.4 . . ?
 N4 C8 C13 112.8(6) . . ?
 N4 C8 C9 112.5(6) . . ?
 C13 C8 H8 106.4 . . ?
 C13 C8 C9 111.8(6) . . ?
 C9 C8 H8 106.4 . . ?
 C14 C15 C16 121.1(6) . . ?
 C18 C15 C14 118.4(7) . . ?
 C18 C15 C16 120.5(7) . . ?
 C43 C38 O1 109.8(5) . . ?
 C43 C38 C39 122.0(6) . . ?
 C39 C38 O1 128.2(5) . . ?
 C30 C29 H29 118.9 . . ?
 C28 C29 C30 122.2(7) . . ?
 C28 C29 H29 118.9 . . ?
 C48 C45 H45 114.8 . . ?
 C47 C45 C48 130.4(6) . . ?
 C47 C45 H45 114.8 . . ?
 C14 C21 C22 122.2(6) . . ?
 C20 C21 C14 118.0(6) . . ?
 C20 C21 C22 119.7(6) . . ?
 C26 C34 H34 107.1 . . ?
 C26 C34 C35 114.6(8) . . ?
 C26 C34 C36 112.4(7) . . ?
 C35 C34 H34 107.1 . . ?
 C35 C34 C36 108.0(7) . . ?
 C36 C34 H34 107.1 . . ?
 C25 C26 C34 121.9(6) . . ?
 C27 C26 C25 118.2(7) . . ?
 C27 C26 C34 119.9(7) . . ?
 C29 C28 H28 120.3 . . ?
 C27 C28 C29 119.5(7) . . ?
 C27 C28 H28 120.3 . . ?
 N3 C2 H2 109.8 . . ?
 N3 C2 C7 108.9(6) . . ?
 N3 C2 C3 109.3(6) . . ?
 C7 C2 H2 109.8 . . ?
 C7 C2 C3 109.2(6) . . ?
 C3 C2 H2 109.8 . . ?
 C21 C22 H22 107.0 . . ?
 C21 C22 C23 113.6(7) . . ?
 C21 C22 C24 111.2(8) . . ?
 C23 C22 H22 107.0 . . ?
 C23 C22 C24 110.6(7) . . ?
 C24 C22 H22 107.0 . . ?
 C30 C31 H31 108.1 . . ?
 C30 C31 C33 109.7(6) . . ?
 C30 C31 C32 112.7(7) . . ?
 C33 C31 H31 108.1 . . ?
 C33 C31 C32 110.0(7) . . ?
 C32 C31 H31 108.1 . . ?
 C43 C42 H42 121.8 . . ?
 C40 C42 C43 116.3(6) . . ?
 C40 C42 H42 121.8 . . ?
 C38 C39 H39 122.2 . . ?
 C38 C39 C41 115.6(6) . . ?
 C41 C39 H39 122.2 . . ?
 C48 C44 H44A 109.5 . . ?
 C48 C44 H44B 109.5 . . ?
 C48 C44 H44C 109.5 . . ?
 H44A C44 H44B 109.5 . . ?
 H44A C44 H44C 109.5 . . ?
 H44B C44 H44C 109.5 . . ?
 C15 C16 H16 107.4 . . ?
 C37 C16 C15 110.4(6) . . ?
 C37 C16 H16 107.4 . . ?
 C17 C16 C15 114.5(7) . . ?
 C17 C16 H16 107.4 . . ?
 C17 C16 C37 109.3(6) . . ?
 C47 C46 H46A 109.5 . . ?
 C47 C46 H46B 109.5 . . ?
 C47 C46 H46C 109.5 . . ?
 H46A C46 H46B 109.5 . . ?
 H46A C46 H46C 109.5 . . ?
 H46B C46 H46C 109.5 . . ?
 C2 C7 H7A 109.1 . . ?
 C2 C7 H7B 109.1 . . ?
 H7A C7 H7B 107.8 . . ?
 C6 C7 C2 112.7(7) . . ?
 C6 C7 H7A 109.1 . . ?
 C6 C7 H7B 109.1 . . ?
 C21 C20 H20 119.0 . . ?
 C19 C20 C21 122.1(7) . . ?
 C19 C20 H20 119.0 . . ?
 C8 C13 H13A 109.4 . . ?
 C8 C13 H13B 109.4 . . ?
 C8 C13 C12 111.0(7) . . ?
 H13A C13 H13B 108.0 . . ?
 C12 C13 H13A 109.4 . . ?
 C12 C13 H13B 109.4 . . ?
 C42 C40 H40 119.5 . . ?
 C42 C40 C41 121.1(7) . . ?
 C41 C40 H40 119.5 . . ?
 C15 C18 H18 119.4 . . ?
 C15 C18 C19 121.2(8) . . ?
 C19 C18 H18 119.4 . . ?
 C26 C27 H27 119.1 . . ?
 C28 C27 C26 121.9(8) . . ?
 C28 C27 H27 119.1 . . ?
 C34 C35 H35A 109.5 . . ?
 C34 C35 H35B 109.5 . . ?
 C34 C35 H35C 109.5 . . ?
 H35A C35 H35B 109.5 . . ?
 H35A C35 H35C 109.5 . . ?
 H35B C35 H35C 109.5 . . ?
 C39 C41 C40 122.3(7) . . ?
 C39 C41 H41 118.8 . . ?
 C40 C41 H41 118.8 . . ?
 H5A C5 H5B 108.2 . . ?
 C6 C5 H5A 109.7 . . ?
 C6 C5 H5B 109.7 . . ?
 C6 C5 C4 110.0(7) . . ?
 C4 C5 H5A 109.7 . . ?
 C4 C5 H5B 109.7 . . ?
 C7 C6 H6A 109.0 . . ?
 C7 C6 H6B 109.0 . . ?
 C5 C6 C7 112.8(8) . . ?
 C5 C6 H6A 109.0 . . ?
 C5 C6 H6B 109.0 . . ?
 H6A C6 H6B 107.8 . . ?
 C2 C3 H3A 108.8 . . ?
 C2 C3 H3B 108.8 . . ?
 H3A C3 H3B 107.7 . . ?
 C4 C3 C2 113.7(6) . . ?
 C4 C3 H3A 108.8 . . ?
 C4 C3 H3B 108.8 . . ?
 C20 C19 C18 119.8(7) . . ?
 C20 C19 H19 120.1 . . ?
 C18 C19 H19 120.1 . . ?
 C5 C4 H4A 109.3 . . ?
 C5 C4 H4B 109.3 . . ?
 C3 C4 C5 111.5(8) . . ?
 C3 C4 H4A 109.3 . . ?
 C3 C4 H4B 109.3 . . ?
 H4A C4 H4B 108.0 . . ?
 C16 C37 H37A 109.5 . . ?
 C16 C37 H37B 109.5 . . ?
 C16 C37 H37C 109.5 . . ?
 H37A C37 H37B 109.5 . . ?
 H37A C37 H37C 109.5 . . ?
 H37B C37 H37C 109.5 . . ?
 C16 C17 H17A 109.5 . . ?
 C16 C17 H17B 109.5 . . ?
 C16 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 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 . . ?
 O2 B1 O1 110.3(5) . . ?
 O2 B1 N4 127.1(5) . . ?
 N4 B1 O1 122.6(5) . . ?
 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 . . ?
 C8 C9 H9A 109.6 . . ?
 C8 C9 H9B 109.6 . . ?
 C8 C9 C10 110.4(7) . . ?
 H9A C9 H9B 108.1 . . ?
 C10 C9 H9A 109.6 . . ?
 C10 C9 H9B 109.6 . . ?
 C13 C12 H12A 109.3 . . ?
 C13 C12 H12B 109.3 . . ?
 H12A C12 H12B 107.9 . . ?
 C11 C12 C13 111.8(8) . . ?
 C11 C12 H12A 109.3 . . ?
 C11 C12 H12B 109.3 . . ?
 C9 C10 H10A 109.3 . . ?
 C9 C10 H10B 109.3 . . ?
 H10A C10 H10B 108.0 . . ?
 C11 C10 C9 111.5(8) . . ?
 C11 C10 H10A 109.3 . . ?
 C11 C10 H10B 109.3 . . ?
 C12 C11 H11A 109.3 . . ?
 C12 C11 H11B 109.3 . . ?
 C10 C11 C12 111.5(8) . . ?
 C10 C11 H11A 109.3 . . ?
 C10 C11 H11B 109.3 . . ?
 H11A C11 H11B 108.0 . . ?
 C31 C32 H32A 109.5 . . ?
 C31 C32 H32B 109.5 . . ?
 C31 C32 H32C 109.5 . . ?
 H32A C32 H32B 109.5 . . ?
 H32A C32 H32C 109.5 . . ?
 H32B C32 H32C 109.5 . . ?
 C22 C24 H24A 109.5 . . ?
 C22 C24 H24B 109.5 . . ?
 C22 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 C34 C36 H36A 109.5 . . ?
 C34 C36 H36B 109.5 . . ?
 C34 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?

_olex2_submission_special_instructions  'No special instructions were received'
