#------------------------------------------------------------------------------
#$Date: 2023-11-11 02:15:44 +0200 (Sat, 11 Nov 2023) $
#$Revision: 287530 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/44/7714448.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7714448
loop_
_publ_author_name
'Birara, Sunita'
'Saini, Shalu'
'Majumder, Moumita'
'Lama, Prem'
'Tiwari, Shree Prakash'
'Metre, Ramesh K.'
_publ_section_title
;
 Design and Synthesis of Solution-Processed Redox-Active Bis(Formazanate)
 Zinc Complex for Resistive Switching Applications
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02809G
_journal_year                    2023
_chemical_formula_moiety         'C48 H44 N18 O4 Zn, C H2 Cl2, O'
_chemical_formula_sum            'C49 H46 Cl2 N18 O5 Zn'
_chemical_formula_weight         1103.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-08-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-08-19 deposited with the CCDC.	2023-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                109.695(7)
_cell_angle_beta                 116.709(7)
_cell_angle_gamma                96.843(7)
_cell_formula_units_Z            2
_cell_length_a                   14.417(4)
_cell_length_b                   14.593(4)
_cell_length_c                   15.448(5)
_cell_measurement_reflns_used    6156
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.38
_cell_volume                     2588.1(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-III detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18273
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.801
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   0.745
_exptl_transmission_factor_min   0.657
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         8976
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0568P)²+3.4298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1361
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7113
_reflns_number_total             8976
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02809g2.cif
_cod_data_source_block           1
_cod_original_cell_volume        2588.0(13)
_cod_database_code               7714448
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.851
_shelx_estimated_absorpt_t_min   0.806
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C27B) \\sim Ueq: with sigma of 0.007 and sigma for terminal atoms of 0.014
3. Others
 Sof(C27B)=Sof(H27B)=Sof(C25B)=Sof(H25B)=Sof(C26B)=Sof(H26B)=Sof(C28B)=
 Sof(H28B)=Sof(C29B)=Sof(H29B)=1-FVAR(1)
 Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=
 Sof(H28A)=Sof(C29A)=Sof(H29A)=FVAR(1)
 Sof(Cl2B)=1-FVAR(2)
 Sof(Cl2A)=FVAR(2)
 Fixed Sof: O1W(0.5) O2W(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C19(H19), C20(H20), C21(H21),
 C22(H22), C23(H23), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
 C27B(H27B), C25A(H25A), C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A),
 C25B(H25B), C26B(H26B), C28B(H28B), C29B(H29B)
4.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.34623(3) 0.64698(3) 0.29467(4) 0.01756(12) Uani 1 1 d . . . . .
Cl1 Cl -0.15669(10) 0.39564(8) 0.23772(10) 0.0424(3) Uani 1 1 d . . . . .
O1 O 0.3652(2) 0.67462(17) 0.4502(2) 0.0195(5) Uani 1 1 d . . . . .
O2 O 0.2333(2) 0.7051(2) 0.0850(2) 0.0304(6) Uani 1 1 d . . . . .
O3 O 0.4956(2) 0.76402(17) 0.3715(2) 0.0206(6) Uani 1 1 d . . . . .
O4 O 0.1122(2) 0.44053(19) 0.3182(2) 0.0268(6) Uani 1 1 d . . . . .
N1 N 0.3262(3) 0.6014(2) 0.5470(3) 0.0219(7) Uani 1 1 d . . . . .
N2 N 0.3192(3) 0.5061(2) 0.5516(3) 0.0221(7) Uani 1 1 d . . . . .
N3 N 0.3863(2) 0.4563(2) 0.3509(2) 0.0199(7) Uani 1 1 d . . . . .
N4 N 0.3920(2) 0.5102(2) 0.3008(2) 0.0186(6) Uani 1 1 d . . . . .
N5 N 0.4069(3) 0.5070(2) 0.1527(3) 0.0237(7) Uani 1 1 d . . . . .
N6 N 0.3748(2) 0.5890(2) 0.1678(3) 0.0208(7) Uani 1 1 d . . . . .
N7 N 0.4652(3) 0.7490(2) 0.0667(3) 0.0275(8) Uani 1 1 d . . . . .
N8 N 0.3619(3) 0.7602(2) 0.0460(3) 0.0242(7) Uani 1 1 d . . . . .
N9 N 0.4291(4) 0.2833(3) 0.1742(3) 0.0441(10) Uani 1 1 d . . . . .
N17 N 0.5869(2) 0.9185(2) 0.3912(3) 0.0209(7) Uani 1 1 d . . . . .
N16 N 0.5622(3) 1.0072(2) 0.3857(3) 0.0217(7) Uani 1 1 d . . . . .
N15 N 0.3083(2) 0.8676(2) 0.3332(2) 0.0210(7) Uani 1 1 d . . . . .
N14 N 0.2742(2) 0.7713(2) 0.3088(2) 0.0178(6) Uani 1 1 d . . . . .
N13 N 0.1217(2) 0.6311(2) 0.2447(3) 0.0225(7) Uani 1 1 d . . . . .
N12 N 0.1792(2) 0.5744(2) 0.2232(3) 0.0233(7) Uani 1 1 d . . . . .
N11 N 0.0813(3) 0.2989(2) 0.0687(3) 0.0250(7) Uani 1 1 d . . . . .
N10 N 0.0678(3) 0.3062(2) 0.1553(3) 0.0242(7) Uani 1 1 d . . . . .
N18 N 0.0597(3) 0.8535(3) 0.3187(4) 0.0470(11) Uani 1 1 d . . . . .
C1 C 0.3208(4) 0.7300(3) 0.6935(4) 0.0344(10) Uani 1 1 d . . . . .
H1 H 0.388722 0.728289 0.744221 0.041 Uiso 1 1 calc R U . . .
C2 C 0.2686(4) 0.7950(3) 0.7283(4) 0.0433(12) Uani 1 1 d . . . . .
H2 H 0.300198 0.836912 0.803190 0.052 Uiso 1 1 calc R U . . .
C3 C 0.1717(5) 0.7981(4) 0.6543(5) 0.0518(15) Uani 1 1 d . . . . .
H3 H 0.136714 0.842970 0.678205 0.062 Uiso 1 1 calc R U . . .
C4 C 0.1239(4) 0.7361(4) 0.5441(5) 0.0488(13) Uani 1 1 d . . . . .
H4 H 0.056835 0.738995 0.493443 0.059 Uiso 1 1 calc R U . . .
C5 C 0.1744(4) 0.6701(3) 0.5087(4) 0.0348(10) Uani 1 1 d . . . . .
H5 H 0.142237 0.627045 0.433932 0.042 Uiso 1 1 calc R U . . .
C6 C 0.2727(3) 0.6683(3) 0.5846(3) 0.0261(9) Uani 1 1 d . . . . .
C7 C 0.2783(5) 0.4806(3) 0.6133(4) 0.0460(13) Uani 1 1 d . . . . .
H7A H 0.281351 0.412319 0.608139 0.069 Uiso 1 1 calc R U . . .
H7B H 0.202253 0.480405 0.584511 0.069 Uiso 1 1 calc R U . . .
H7C H 0.323566 0.531643 0.689027 0.069 Uiso 1 1 calc R U . . .
C8 C 0.3451(3) 0.4475(3) 0.4835(3) 0.0205(8) Uani 1 1 d . . . . .
C9 C 0.3459(3) 0.3405(3) 0.4673(3) 0.0250(9) Uani 1 1 d . . . . .
H9A H 0.388248 0.340263 0.537660 0.038 Uiso 1 1 calc R U . . .
H9B H 0.379484 0.316520 0.424781 0.038 Uiso 1 1 calc R U . . .
H9C H 0.270463 0.294759 0.428944 0.038 Uiso 1 1 calc R U . . .
C10 C 0.3678(3) 0.5016(2) 0.4328(3) 0.0170(7) Uani 1 1 d . . . . .
C11 C 0.3534(3) 0.5999(3) 0.4720(3) 0.0181(7) Uani 1 1 d . . . . .
C12 C 0.4081(3) 0.4639(3) 0.2174(3) 0.0230(8) Uani 1 1 d . . . . .
C13 C 0.4211(3) 0.3642(3) 0.1933(3) 0.0296(9) Uani 1 1 d . . . . .
C14 C 0.3909(3) 0.6465(3) 0.1159(3) 0.0212(8) Uani 1 1 d . . . . .
C15 C 0.3175(3) 0.7033(3) 0.0823(3) 0.0232(8) Uani 1 1 d . . . . .
C16 C 0.4762(3) 0.6734(3) 0.1039(3) 0.0287(9) Uani 1 1 d . . . . .
C17 C 0.5741(4) 0.6378(3) 0.1260(4) 0.0406(12) Uani 1 1 d . . . . .
H17A H 0.581263 0.600802 0.169890 0.061 Uiso 1 1 calc R U . . .
H17B H 0.640187 0.697439 0.164963 0.061 Uiso 1 1 calc R U . . .
H17C H 0.565023 0.591990 0.057535 0.061 Uiso 1 1 calc R U . . .
C18 C 0.4825(4) 0.7361(3) -0.0230(4) 0.0407(11) Uani 1 1 d . . . . .
H18A H 0.555096 0.728999 -0.003535 0.061 Uiso 1 1 calc R U . . .
H18B H 0.477915 0.796317 -0.037462 0.061 Uiso 1 1 calc R U . . .
H18C H 0.426040 0.674315 -0.087652 0.061 Uiso 1 1 calc R U . . .
C19 C 0.2357(3) 0.8533(3) -0.0117(3) 0.0297(9) Uani 1 1 d . . . . .
H19 H 0.175963 0.792568 -0.045531 0.036 Uiso 1 1 calc R U . . .
C20 C 0.2169(3) 0.9439(3) -0.0147(4) 0.0351(10) Uani 1 1 d . . . . .
H20 H 0.143687 0.944780 -0.050323 0.042 Uiso 1 1 calc R U . . .
C21 C 0.3023(4) 1.0319(3) 0.0330(4) 0.0407(11) Uani 1 1 d . . . . .
H21 H 0.288376 1.093324 0.030965 0.049 Uiso 1 1 calc R U . . .
C22 C 0.4094(4) 1.0307(3) 0.0843(4) 0.0415(11) Uani 1 1 d . . . . .
H22 H 0.468738 1.091127 0.115778 0.050 Uiso 1 1 calc R U . . .
C23 C 0.4304(3) 0.9419(3) 0.0898(3) 0.0323(10) Uani 1 1 d . . . . .
H23 H 0.503741 0.941608 0.126178 0.039 Uiso 1 1 calc R U . . .
C24 C 0.3429(3) 0.8530(3) 0.0414(3) 0.0242(8) Uani 1 1 d . . . . .
C30 C 0.6805(3) 0.8977(3) 0.3898(3) 0.0261(9) Uani 1 1 d . . . . .
C31 C 0.6468(3) 1.0996(3) 0.4216(4) 0.0316(10) Uani 1 1 d . . . . .
H31A H 0.648305 1.101372 0.359417 0.047 Uiso 1 1 calc R U . . .
H31B H 0.718245 1.099414 0.473357 0.047 Uiso 1 1 calc R U . . .
H31C H 0.631101 1.160228 0.456394 0.047 Uiso 1 1 calc R U . . .
C32 C 0.4603(3) 0.9976(3) 0.3668(3) 0.0222(8) Uani 1 1 d . . . . .
C33 C 0.4110(3) 1.0809(3) 0.3607(3) 0.0262(9) Uani 1 1 d . . . . .
H33A H 0.459857 1.145039 0.426305 0.039 Uiso 1 1 calc R U . . .
H33B H 0.339806 1.062059 0.354228 0.039 Uiso 1 1 calc R U . . .
H33C H 0.400807 1.090584 0.297616 0.039 Uiso 1 1 calc R U . . .
C34 C 0.4146(3) 0.9010(3) 0.3552(3) 0.0186(7) Uani 1 1 d . . . . .
C35 C 0.4957(3) 0.8507(3) 0.3711(3) 0.0186(8) Uani 1 1 d . . . . .
C36 C 0.1709(3) 0.7336(3) 0.2878(3) 0.0209(8) Uani 1 1 d . . . . .
C37 C 0.1084(3) 0.7991(3) 0.3049(4) 0.0290(9) Uani 1 1 d . . . . .
C38 C 0.1274(3) 0.4670(3) 0.1765(3) 0.0231(8) Uani 1 1 d . . . . .
C39 C 0.1114(3) 0.3989(3) 0.0817(3) 0.0246(9) Uani 1 1 d . . . . .
C40 C 0.1195(3) 0.4195(3) -0.0036(3) 0.0320(9) Uani 1 1 d . . . . .
H40A H 0.046172 0.394565 -0.068081 0.048 Uiso 1 1 calc R U . . .
H40B H 0.166244 0.383763 -0.021851 0.048 Uiso 1 1 calc R U . . .
H40C H 0.151471 0.493565 0.023333 0.048 Uiso 1 1 calc R U . . .
C41 C -0.0063(3) 0.2179(3) -0.0373(3) 0.0307(9) Uani 1 1 d . . . . .
H41A H -0.074862 0.234306 -0.057791 0.046 Uiso 1 1 calc R U . . .
H41B H -0.016113 0.151938 -0.033723 0.046 Uiso 1 1 calc R U . . .
H41C H 0.013608 0.213453 -0.091099 0.046 Uiso 1 1 calc R U . . .
C42 C 0.1034(3) 0.4111(3) 0.2301(3) 0.0230(8) Uani 1 1 d . . . . .
C43 C 0.0799(3) 0.2254(3) 0.1880(3) 0.0261(9) Uani 1 1 d . . . . .
C44 C 0.1335(3) 0.1597(3) 0.1576(3) 0.0287(9) Uani 1 1 d . . . . .
H44 H 0.164752 0.169994 0.117689 0.034 Uiso 1 1 calc R U . . .
C45 C 0.1408(3) 0.0786(3) 0.1863(4) 0.0352(10) Uani 1 1 d . . . . .
H45 H 0.175483 0.032341 0.163966 0.042 Uiso 1 1 calc R U . . .
C46 C 0.0983(3) 0.0651(3) 0.2467(4) 0.0368(11) Uani 1 1 d . . . . .
H46 H 0.104164 0.010138 0.266480 0.044 Uiso 1 1 calc R U . . .
C47 C 0.0468(3) 0.1320(3) 0.2787(4) 0.0347(10) Uani 1 1 d . . . . .
H47 H 0.018107 0.122962 0.320989 0.042 Uiso 1 1 calc R U . . .
C48 C 0.0366(3) 0.2129(3) 0.2491(3) 0.0309(9) Uani 1 1 d . . . . .
H48 H 0.000800 0.258359 0.270459 0.037 Uiso 1 1 calc R U . . .
C49 C -0.1196(4) 0.4878(3) 0.1996(4) 0.0400(11) Uani 1 1 d . . . . .
H49A H -0.153338 0.456021 0.120291 0.048 Uiso 1 1 calc R U . A 1
H49B H -0.038992 0.511012 0.233383 0.048 Uiso 1 1 calc R U . A 1
C27B C 0.876(3) 0.868(3) 0.445(3) 0.030(7) Uani 0.154(5) 1 d . U P B 2
H27B H 0.942165 0.855499 0.456299 0.036 Uiso 0.154(5) 1 calc R U P B 2
Cl2A Cl -0.1636(7) 0.5980(7) 0.2400(9) 0.0524(15) Uani 0.73(3) 1 d . . P C 1
C25A C 0.7099(4) 0.9199(3) 0.3206(4) 0.0274(11) Uani 0.846(5) 1 d . . P B 1
H25A H 0.667428 0.948118 0.275379 0.033 Uiso 0.846(5) 1 calc R U P B 1
C26A C 0.8018(4) 0.8996(4) 0.3204(4) 0.0354(13) Uani 0.846(5) 1 d . . P B 1
H26A H 0.824767 0.917534 0.277744 0.043 Uiso 0.846(5) 1 calc R U P B 1
C27A C 0.8599(5) 0.8532(5) 0.3822(6) 0.0385(14) Uani 0.846(5) 1 d . . P B 1
H27A H 0.922564 0.839298 0.382031 0.046 Uiso 0.846(5) 1 calc R U P B 1
C28A C 0.8261(5) 0.8275(5) 0.4438(6) 0.0377(14) Uani 0.846(5) 1 d . . P B 1
H28A H 0.864112 0.793122 0.483728 0.045 Uiso 0.846(5) 1 calc R U P B 1
C29A C 0.7374(4) 0.8509(3) 0.4487(4) 0.0273(12) Uani 0.846(5) 1 d . . P B 1
H29A H 0.716538 0.834208 0.493117 0.033 Uiso 0.846(5) 1 calc R U P B 1
Cl2B Cl -0.2062(19) 0.555(2) 0.182(3) 0.059(5) Uani 0.27(3) 1 d . . P C 2
C25B C 0.780(2) 0.9690(19) 0.497(2) 0.031(7) Uani 0.154(5) 1 d . . P B 2
H25B H 0.774331 1.019376 0.551303 0.037 Uiso 0.154(5) 1 calc R U P B 2
C26B C 0.884(2) 0.958(2) 0.515(2) 0.035(7) Uani 0.154(5) 1 d . . P B 2
H26B H 0.951998 1.009493 0.571808 0.042 Uiso 0.154(5) 1 calc R U P B 2
C28B C 0.781(4) 0.794(3) 0.360(3) 0.050(10) Uani 0.154(5) 1 d . . P B 2
H28B H 0.782966 0.733568 0.312233 0.060 Uiso 0.154(5) 1 calc R U P B 2
C29B C 0.681(2) 0.808(2) 0.344(3) 0.041(8) Uani 0.154(5) 1 d . . P B 2
H29B H 0.615103 0.751740 0.298748 0.049 Uiso 0.154(5) 1 calc R U P B 2
O1W O 0.7731(8) 0.7747(7) 0.0760(9) 0.105(4) Uani 0.5 1 d . . P . .
O2W O 0.7345(9) 0.9453(7) 0.2037(9) 0.100(3) Uani 0.5 1 d . . P . .
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'
Cl Cl 0.1484 0.1585 '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'
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
O1 Zn1 N4 83.83(10) . . ?
O1 Zn1 N14 83.30(9) . . ?
O3 Zn1 O1 90.59(9) . . ?
O3 Zn1 N4 105.03(10) . . ?
O3 Zn1 N14 85.52(10) . . ?
N6 Zn1 O1 156.06(10) . . ?
N6 Zn1 O3 84.87(11) . . ?
N6 Zn1 N4 74.75(11) . . ?
N6 Zn1 N14 119.62(11) . . ?
N14 Zn1 N4 163.41(10) . . ?
N12 Zn1 O1 88.05(11) . . ?
N12 Zn1 O3 160.27(10) . . ?
N12 Zn1 N4 94.39(11) . . ?
N12 Zn1 N6 103.91(12) . . ?
N12 Zn1 N14 74.77(11) . . ?
C11 O1 Zn1 119.4(2) . . ?
C35 O3 Zn1 120.1(2) . . ?
N2 N1 C6 121.2(3) . . ?
C11 N1 N2 109.1(3) . . ?
C11 N1 C6 125.8(3) . . ?
N1 N2 C7 121.4(3) . . ?
C8 N2 N1 108.4(3) . . ?
C8 N2 C7 129.9(3) . . ?
N4 N3 C10 115.5(3) . . ?
N3 N4 Zn1 133.3(2) . . ?
N3 N4 C12 115.4(3) . . ?
C12 N4 Zn1 109.7(2) . . ?
N6 N5 C12 113.7(3) . . ?
N5 N6 Zn1 119.3(2) . . ?
N5 N6 C14 115.2(3) . . ?
C14 N6 Zn1 123.2(2) . . ?
N8 N7 C18 113.5(3) . . ?
C16 N7 N8 105.9(3) . . ?
C16 N7 C18 117.7(3) . . ?
N7 N8 C24 118.3(3) . . ?
C15 N8 N7 109.8(3) . . ?
C15 N8 C24 125.0(3) . . ?
N16 N17 C30 121.5(3) . . ?
C35 N17 N16 108.6(3) . . ?
C35 N17 C30 128.1(3) . . ?
N17 N16 C31 121.5(3) . . ?
C32 N16 N17 108.8(3) . . ?
C32 N16 C31 128.1(3) . . ?
N14 N15 C34 113.7(3) . . ?
N15 N14 Zn1 134.5(2) . . ?
N15 N14 C36 116.8(3) . . ?
C36 N14 Zn1 108.7(2) . . ?
N12 N13 C36 114.5(3) . . ?
N13 N12 Zn1 117.6(2) . . ?
N13 N12 C38 114.8(3) . . ?
C38 N12 Zn1 125.5(2) . . ?
N10 N11 C41 115.1(3) . . ?
C39 N11 N10 106.1(3) . . ?
C39 N11 C41 119.4(3) . . ?
N11 N10 C42 110.4(3) . . ?
N11 N10 C43 117.8(3) . . ?
C42 N10 C43 122.7(3) . . ?
C2 C1 H1 120.4 . . ?
C6 C1 H1 120.4 . . ?
C6 C1 C2 119.3(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(5) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.6(4) . . ?
C6 C5 H5 120.7 . . ?
C1 C6 N1 120.0(4) . . ?
C1 C6 C5 121.7(4) . . ?
C5 C6 N1 118.3(4) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 123.0(3) . . ?
N2 C8 C10 109.0(3) . . ?
C10 C8 C9 127.9(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C8 121.5(3) . . ?
N3 C10 C11 130.2(3) . . ?
C8 C10 C11 107.8(3) . . ?
O1 C11 N1 123.4(3) . . ?
O1 C11 C10 130.9(3) . . ?
N1 C11 C10 105.6(3) . . ?
N4 C12 C13 120.2(3) . . ?
N5 C12 N4 122.0(3) . . ?
N5 C12 C13 117.7(3) . . ?
N9 C13 C12 178.1(4) . . ?
N6 C14 C15 119.3(3) . . ?
C16 C14 N6 131.0(3) . . ?
C16 C14 C15 108.9(3) . . ?
O2 C15 N8 125.1(3) . . ?
O2 C15 C14 129.6(3) . . ?
N8 C15 C14 105.3(3) . . ?
N7 C16 C17 119.3(3) . . ?
C14 C16 N7 109.7(3) . . ?
C14 C16 C17 131.0(3) . . ?
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 . . ?
N7 C18 H18A 109.5 . . ?
N7 C18 H18B 109.5 . . ?
N7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19 120.4 . . ?
C24 C19 H19 120.4 . . ?
C24 C19 C20 119.2(4) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(4) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.7(4) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(4) . . ?
C24 C23 H23 120.3 . . ?
C19 C24 N8 119.0(3) . . ?
C19 C24 C23 120.3(3) . . ?
C23 C24 N8 120.7(3) . . ?
N17 C30 C25A 119.7(4) . . ?
N17 C30 C25B 107.8(10) . . ?
C29A C30 N17 120.3(4) . . ?
C29A C30 C25A 119.9(4) . . ?
C29B C30 N17 123.1(13) . . ?
C29B C30 C25B 117.6(18) . . ?
N16 C31 H31A 109.5 . . ?
N16 C31 H31B 109.5 . . ?
N16 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N16 C32 C33 122.1(3) . . ?
N16 C32 C34 109.0(3) . . ?
C34 C32 C33 128.9(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 . . ?
N15 C34 C32 122.6(3) . . ?
N15 C34 C35 130.0(3) . . ?
C32 C34 C35 107.4(3) . . ?
O3 C35 N17 121.9(3) . . ?
O3 C35 C34 131.9(3) . . ?
N17 C35 C34 106.2(3) . . ?
N14 C36 C37 122.1(3) . . ?
N13 C36 N14 120.7(3) . . ?
N13 C36 C37 117.1(3) . . ?
N18 C37 C36 178.4(4) . . ?
N12 C38 C42 125.8(4) . . ?
C39 C38 N12 123.9(3) . . ?
C39 C38 C42 109.3(3) . . ?
N11 C39 C40 120.8(3) . . ?
C38 C39 N11 110.4(3) . . ?
C38 C39 C40 128.8(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N11 C41 H41A 109.5 . . ?
N11 C41 H41B 109.5 . . ?
N11 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O4 C42 N10 125.0(3) . . ?
O4 C42 C38 131.7(3) . . ?
N10 C42 C38 103.3(3) . . ?
C44 C43 N10 119.9(3) . . ?
C48 C43 N10 119.3(3) . . ?
C48 C43 C44 120.8(3) . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.4(4) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.5(4) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 119.9(4) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.6(4) . . ?
C48 C47 H47 119.7 . . ?
C43 C48 C47 118.8(4) . . ?
C43 C48 H48 120.6 . . ?
C47 C48 H48 120.6 . . ?
Cl1 C49 H49A 109.3 . . ?
Cl1 C49 H49B 109.3 . . ?
Cl1 C49 Cl2A 111.6(3) . . ?
H49A C49 H49B 108.0 . . ?
Cl2A C49 H49A 109.3 . . ?
Cl2A C49 H49B 109.3 . . ?
Cl2B C49 Cl1 110.0(4) . . ?
C26B C27B H27B 116.9 . . ?
C26B C27B C28B 126(3) . . ?
C28B C27B H27B 116.9 . . ?
C30 C25A H25A 120.5 . . ?
C26A C25A C30 119.1(4) . . ?
C26A C25A H25A 120.5 . . ?
C25A C26A H26A 119.9 . . ?
C27A C26A C25A 120.1(5) . . ?
C27A C26A H26A 119.9 . . ?
C26A C27A H27A 120.2 . . ?
C28A C27A C26A 119.5(5) . . ?
C28A C27A H27A 120.2 . . ?
C27A C28A H28A 119.4 . . ?
C27A C28A C29A 121.2(5) . . ?
C29A C28A H28A 119.4 . . ?
C30 C29A C28A 120.0(5) . . ?
C30 C29A H29A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C30 C25B H25B 121.4 . . ?
C26B C25B C30 117(2) . . ?
C26B C25B H25B 121.4 . . ?
C27B C26B C25B 114(3) . . ?
C27B C26B H26B 123.2 . . ?
C25B C26B H26B 123.2 . . ?
C27B C28B H28B 120.8 . . ?
C27B C28B C29B 118(3) . . ?
C29B C28B H28B 120.8 . . ?
C30 C29B C28B 119(3) . . ?
C30 C29B H29B 120.6 . . ?
C28B C29B H29B 120.6 . . ?
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 2.178(3) . ?
Zn1 O3 2.103(2) . ?
Zn1 N4 2.194(3) . ?
Zn1 N6 2.103(3) . ?
Zn1 N14 2.192(3) . ?
Zn1 N12 2.086(3) . ?
Cl1 C49 1.757(4) . ?
O1 C11 1.259(4) . ?
O2 C15 1.236(4) . ?
O3 C35 1.267(4) . ?
O4 C42 1.220(5) . ?
N1 N2 1.409(4) . ?
N1 C6 1.444(4) . ?
N1 C11 1.374(4) . ?
N2 C7 1.445(5) . ?
N2 C8 1.341(5) . ?
N3 N4 1.295(4) . ?
N3 C10 1.377(5) . ?
N4 C12 1.375(5) . ?
N5 N6 1.319(4) . ?
N5 C12 1.344(5) . ?
N6 C14 1.404(4) . ?
N7 N8 1.418(4) . ?
N7 C16 1.401(5) . ?
N7 C18 1.470(5) . ?
N8 C15 1.388(5) . ?
N8 C24 1.431(4) . ?
N9 C13 1.150(5) . ?
N17 N16 1.402(4) . ?
N17 C30 1.425(5) . ?
N17 C35 1.385(4) . ?
N16 C31 1.452(5) . ?
N16 C32 1.342(5) . ?
N15 N14 1.291(4) . ?
N15 C34 1.394(5) . ?
N14 C36 1.370(4) . ?
N13 N12 1.307(4) . ?
N13 C36 1.355(5) . ?
N12 C38 1.418(5) . ?
N11 N10 1.407(4) . ?
N11 C39 1.390(4) . ?
N11 C41 1.467(5) . ?
N10 C42 1.424(5) . ?
N10 C43 1.431(4) . ?
N18 C37 1.149(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.394(6) . ?
C1 C6 1.380(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.369(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.498(5) . ?
C8 C10 1.388(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.436(5) . ?
C12 C13 1.432(5) . ?
C14 C15 1.443(5) . ?
C14 C16 1.357(5) . ?
C16 C17 1.496(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.392(5) . ?
C19 C24 1.388(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.370(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(5) . ?
C30 C25A 1.426(6) . ?
C30 C29A 1.360(6) . ?
C30 C25B 1.49(3) . ?
C30 C29B 1.26(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.489(5) . ?
C32 C34 1.398(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.427(5) . ?
C36 C37 1.430(5) . ?
C38 C39 1.359(5) . ?
C38 C42 1.456(5) . ?
C39 C40 1.495(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 C44 1.391(5) . ?
C43 C48 1.389(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.397(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.388(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.403(5) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 Cl2A 1.817(7) . ?
C49 Cl2B 1.662(8) . ?
C27B H27B 0.9500 . ?
C27B C26B 1.34(4) . ?
C27B C28B 1.35(6) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.394(7) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.386(8) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.379(9) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.389(7) . ?
C29A H29A 0.9500 . ?
C25B H25B 0.9500 . ?
C25B C26B 1.44(4) . ?
C26B H26B 0.9500 . ?
C28B H28B 0.9500 . ?
C28B C29B 1.41(4) . ?
C29B H29B 0.9500 . ?
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 O1 C11 N1 -156.8(3) . . . . ?
Zn1 O1 C11 C10 25.9(5) . . . . ?
Zn1 O3 C35 N17 -160.7(3) . . . . ?
Zn1 O3 C35 C34 21.2(5) . . . . ?
Zn1 N4 C12 N5 6.9(4) . . . . ?
Zn1 N4 C12 C13 -169.8(3) . . . . ?
Zn1 N6 C14 C15 -46.7(4) . . . . ?
Zn1 N6 C14 C16 121.6(4) . . . . ?
Zn1 N14 C36 N13 -11.9(4) . . . . ?
Zn1 N14 C36 C37 171.3(3) . . . . ?
Zn1 N12 C38 C39 -71.8(4) . . . . ?
Zn1 N12 C38 C42 95.4(4) . . . . ?
N1 N2 C8 C9 -179.8(3) . . . . ?
N1 N2 C8 C10 -0.7(4) . . . . ?
N2 N1 C6 C1 80.1(5) . . . . ?
N2 N1 C6 C5 -101.3(4) . . . . ?
N2 N1 C11 O1 179.8(3) . . . . ?
N2 N1 C11 C10 -2.3(4) . . . . ?
N2 C8 C10 N3 -173.5(3) . . . . ?
N2 C8 C10 C11 -0.7(4) . . . . ?
N3 N4 C12 N5 174.6(3) . . . . ?
N3 N4 C12 C13 -2.1(5) . . . . ?
N3 C10 C11 O1 -8.5(7) . . . . ?
N3 C10 C11 N1 173.9(4) . . . . ?
N4 N3 C10 C8 171.2(3) . . . . ?
N4 N3 C10 C11 0.1(5) . . . . ?
N5 N6 C14 C15 150.5(3) . . . . ?
N5 N6 C14 C16 -41.2(6) . . . . ?
N6 N5 C12 N4 -8.5(5) . . . . ?
N6 N5 C12 C13 168.2(3) . . . . ?
N6 C14 C15 O2 -5.7(6) . . . . ?
N6 C14 C15 N8 173.3(3) . . . . ?
N6 C14 C16 N7 -167.3(4) . . . . ?
N6 C14 C16 C17 11.1(8) . . . . ?
N7 N8 C15 O2 172.8(4) . . . . ?
N7 N8 C15 C14 -6.2(4) . . . . ?
N7 N8 C24 C19 159.3(3) . . . . ?
N7 N8 C24 C23 -21.0(5) . . . . ?
N8 N7 C16 C14 -5.7(4) . . . . ?
N8 N7 C16 C17 175.8(4) . . . . ?
N17 N16 C32 C33 177.6(3) . . . . ?
N17 N16 C32 C34 -2.3(4) . . . . ?
N17 C30 C25A C26A 179.8(4) . . . . ?
N17 C30 C29A C28A 177.6(5) . . . . ?
N17 C30 C25B C26B 177.2(18) . . . . ?
N17 C30 C29B C28B -171(2) . . . . ?
N16 N17 C30 C25A -39.6(5) . . . . ?
N16 N17 C30 C29A 144.7(4) . . . . ?
N16 N17 C30 C25B 73.7(11) . . . . ?
N16 N17 C30 C29B -144.2(17) . . . . ?
N16 N17 C35 O3 -179.7(3) . . . . ?
N16 N17 C35 C34 -1.1(4) . . . . ?
N16 C32 C34 N15 -179.0(3) . . . . ?
N16 C32 C34 C35 1.6(4) . . . . ?
N15 N14 C36 N13 169.2(3) . . . . ?
N15 N14 C36 C37 -7.6(5) . . . . ?
N15 C34 C35 O3 -1.2(7) . . . . ?
N15 C34 C35 N17 -179.6(4) . . . . ?
N14 N15 C34 C32 169.8(3) . . . . ?
N14 N15 C34 C35 -10.9(5) . . . . ?
N13 N12 C38 C39 125.1(4) . . . . ?
N13 N12 C38 C42 -67.6(5) . . . . ?
N12 N13 C36 N14 -2.0(5) . . . . ?
N12 N13 C36 C37 175.0(3) . . . . ?
N12 C38 C39 N11 167.0(3) . . . . ?
N12 C38 C39 C40 -14.7(6) . . . . ?
N12 C38 C42 O4 6.6(6) . . . . ?
N12 C38 C42 N10 -171.4(3) . . . . ?
N11 N10 C42 O4 -171.9(3) . . . . ?
N11 N10 C42 C38 6.3(4) . . . . ?
N11 N10 C43 C44 18.3(5) . . . . ?
N11 N10 C43 C48 -161.1(3) . . . . ?
N10 N11 C39 C38 6.0(4) . . . . ?
N10 N11 C39 C40 -172.5(3) . . . . ?
N10 C43 C44 C45 -177.4(4) . . . . ?
N10 C43 C48 C47 178.6(4) . . . . ?
C1 C2 C3 C4 0.7(6) . . . . ?
C2 C1 C6 N1 179.3(3) . . . . ?
C2 C1 C6 C5 0.8(6) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C4 C5 C6 N1 -178.5(3) . . . . ?
C4 C5 C6 C1 0.1(6) . . . . ?
C6 N1 N2 C7 -12.8(6) . . . . ?
C6 N1 N2 C8 161.1(3) . . . . ?
C6 N1 C11 O1 21.9(6) . . . . ?
C6 N1 C11 C10 -160.3(3) . . . . ?
C6 C1 C2 C3 -1.2(6) . . . . ?
C7 N2 C8 C9 -6.6(6) . . . . ?
C7 N2 C8 C10 172.5(4) . . . . ?
C8 C10 C11 O1 179.5(4) . . . . ?
C8 C10 C11 N1 1.9(4) . . . . ?
C9 C8 C10 N3 5.5(6) . . . . ?
C9 C8 C10 C11 178.3(4) . . . . ?
C10 N3 N4 Zn1 -14.7(5) . . . . ?
C10 N3 N4 C12 -178.6(3) . . . . ?
C11 N1 N2 C7 -172.0(4) . . . . ?
C11 N1 N2 C8 2.0(4) . . . . ?
C11 N1 C6 C1 -124.5(4) . . . . ?
C11 N1 C6 C5 54.1(5) . . . . ?
C12 N5 N6 Zn1 5.7(4) . . . . ?
C12 N5 N6 C14 169.2(3) . . . . ?
C15 N8 C24 C19 -53.0(5) . . . . ?
C15 N8 C24 C23 126.8(4) . . . . ?
C15 C14 C16 N7 1.9(5) . . . . ?
C15 C14 C16 C17 -179.7(4) . . . . ?
C16 N7 N8 C15 7.4(4) . . . . ?
C16 N7 N8 C24 159.7(3) . . . . ?
C16 C14 C15 O2 -176.3(4) . . . . ?
C16 C14 C15 N8 2.7(4) . . . . ?
C18 N7 N8 C15 138.0(3) . . . . ?
C18 N7 N8 C24 -69.7(4) . . . . ?
C18 N7 C16 C14 -133.8(4) . . . . ?
C18 N7 C16 C17 47.6(6) . . . . ?
C19 C20 C21 C22 0.6(7) . . . . ?
C20 C19 C24 N8 178.9(4) . . . . ?
C20 C19 C24 C23 -0.9(6) . . . . ?
C20 C21 C22 C23 -1.6(7) . . . . ?
C21 C22 C23 C24 1.3(7) . . . . ?
C22 C23 C24 N8 -179.9(4) . . . . ?
C22 C23 C24 C19 -0.1(6) . . . . ?
C24 N8 C15 O2 22.8(6) . . . . ?
C24 N8 C15 C14 -156.3(3) . . . . ?
C24 C19 C20 C21 0.6(7) . . . . ?
C30 N17 N16 C31 -25.4(5) . . . . ?
C30 N17 N16 C32 167.8(3) . . . . ?
C30 N17 C35 O3 15.9(6) . . . . ?
C30 N17 C35 C34 -165.5(4) . . . . ?
C30 C25A C26A C27A 3.5(7) . . . . ?
C30 C25B C26B C27B -17(3) . . . . ?
C31 N16 C32 C33 11.9(6) . . . . ?
C31 N16 C32 C34 -168.0(4) . . . . ?
C32 C34 C35 O3 178.2(4) . . . . ?
C32 C34 C35 N17 -0.2(4) . . . . ?
C33 C32 C34 N15 1.1(6) . . . . ?
C33 C32 C34 C35 -178.3(4) . . . . ?
C34 N15 N14 Zn1 0.5(5) . . . . ?
C34 N15 N14 C36 179.0(3) . . . . ?
C35 N17 N16 C31 169.0(3) . . . . ?
C35 N17 N16 C32 2.2(4) . . . . ?
C35 N17 C30 C25A 123.1(4) . . . . ?
C35 N17 C30 C29A -52.7(6) . . . . ?
C35 N17 C30 C25B -123.7(10) . . . . ?
C35 N17 C30 C29B 18.5(18) . . . . ?
C36 N13 N12 Zn1 16.5(4) . . . . ?
C36 N13 N12 C38 -179.0(3) . . . . ?
C39 N11 N10 C42 -7.7(4) . . . . ?
C39 N11 N10 C43 -155.6(3) . . . . ?
C39 C38 C42 O4 175.4(4) . . . . ?
C39 C38 C42 N10 -2.6(4) . . . . ?
C41 N11 N10 C42 -142.0(3) . . . . ?
C41 N11 N10 C43 70.0(4) . . . . ?
C41 N11 C39 C38 137.9(4) . . . . ?
C41 N11 C39 C40 -40.6(5) . . . . ?
C42 N10 C43 C44 -125.5(4) . . . . ?
C42 N10 C43 C48 55.2(5) . . . . ?
C42 C38 C39 N11 -2.1(4) . . . . ?
C42 C38 C39 C40 176.2(4) . . . . ?
C43 N10 C42 O4 -25.8(6) . . . . ?
C43 N10 C42 C38 152.4(3) . . . . ?
C43 C44 C45 C46 -1.8(6) . . . . ?
C44 C43 C48 C47 -0.7(6) . . . . ?
C44 C45 C46 C47 0.6(6) . . . . ?
C45 C46 C47 C48 0.6(6) . . . . ?
C46 C47 C48 C43 -0.5(6) . . . . ?
C48 C43 C44 C45 1.9(6) . . . . ?
C27B C28B C29B C30 18(5) . . . . ?
C25A C30 C29A C28A 1.9(7) . . . . ?
C25A C26A C27A C28A 0.0(10) . . . . ?
C26A C27A C28A C29A -2.6(11) . . . . ?
C27A C28A C29A C30 1.7(10) . . . . ?
C29A C30 C25A C26A -4.5(6) . . . . ?
C25B C30 C29B C28B -32(3) . . . . ?
C26B C27B C28B C29B -3(6) . . . . ?
C28B C27B C26B C25B 4(6) . . . . ?
C29B C30 C25B C26B 33(3) . . . . ?
