#------------------------------------------------------------------------------
#$Date: 2022-01-06 23:47:01 +0200 (Thu, 06 Jan 2022) $
#$Revision: 271859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061055.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_7061055
loop_
_publ_author_name
'Naskar, Tilak'
'Pal, Nabhendu'
'Majumdar, Amit'
_publ_section_title
;
 Synthesis and redox reactions of binuclear zinc(ii)--thiolate complexes
 with elemental sulfur
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22406
_journal_page_last               22416
_journal_paper_doi               10.1039/D1NJ03012D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C50 H54 N10 O3 Zn2, 2(Cl O4)'
_chemical_formula_sum            'C50 H54 Cl2 N10 O11 Zn2'
_chemical_formula_weight         1172.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-09-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-02 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.5490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9848(4)
_cell_length_b                   23.1682(7)
_cell_length_c                   16.0316(5)
_cell_measurement_reflns_used    17195
_cell_measurement_temperature    146(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.52
_cell_volume                     5136.6(3)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2016)'
_computing_data_collection       'APEX2 v2017.3-0 (Bruker-Axs,2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2015)'
_diffrn_ambient_temperature      146(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8VENTURE with PHOTON II Detector'
_diffrn_measurement_method       'phi, omega and kappa scan'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53777
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.126
_diffrn_reflns_theta_max         25.126
_diffrn_reflns_theta_min         2.177
_diffrn_source_type              Micro-focus
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1230 before and 0.0517 after correction.
The Ratio of minimum to maximum transmission is 0.9024.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.988
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         9120
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0821
_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)+(0.0471P)²+28.7686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1885
_refine_ls_wR_factor_ref         0.1955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7505
_reflns_number_total             9120
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03012d2.cif
_cod_data_source_block           Zn2Benzoate
_cod_depositor_comments
'Adding full bibliography for 7061049--7061056.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7061055
_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   0.809
_shelx_estimated_absorpt_t_min   0.777
_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. Restrained distances
 Cl2A-O9A \\sim Cl2B-O11B \\sim Cl2A-O11A \\sim Cl2B-O9B \\sim Cl2B-O10B \\sim
Cl2A-O10A \\sim Cl2B-
 O8B \\sim Cl2A-O8A
 with sigma of 0.02
 Cl1-O5 \\sim Cl1-O7A \\sim Cl1-O7B \\sim Cl1-O4 \\sim Cl1-O6B \\sim Cl1-O6A
 with sigma of 0.02
 Cl2B-O9B \\sim Cl2B-O10B \\sim Cl2B-O8B \\sim Cl2B-O11B \\sim Cl2A-O11A \\sim
Cl2A-O9A \\sim Cl2A-O8A
 \\sim Cl2A-O10A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C23B) = Uanis(C23A)
Uanis(C2B) = Uanis(C2A)
Uanis(C13B) = Uanis(C13A)
Uanis(N6) = Uanis(C34B) = Uanis(C34A)
Uanis(C42B) = Uanis(C42A) = Uanis(C43A) = Uanis(C43B)
Uanis(O7B) = Uanis(O7A)
Uanis(O6B) = Uanis(O6A)
Uanis(Cl2B) = Uanis(Cl2A)
Uanis(O9A) = Uanis(O9B) = Uanis(O8A) = Uanis(O8B) = Uanis(O10B) = Uanis(O10A) =
Uanis(O11B) = Uanis(O11A)
Uanis(N7) = Uanis(N8B) = Uanis(N8A) = Uanis(C33A) = Uanis(C32B) = Uanis(C32A) =
Uanis(C33B)
4. Others
 Sof(N8B)=Sof(H1B)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C13B)=Sof(H13C)=Sof(H13D)=
 Sof(C23B)=Sof(H23C)=Sof(H23D)=Sof(C24B)=Sof(H24C)=Sof(H24D)=Sof(C32B)=
 Sof(H32C)=Sof(H32D)=Sof(C33B)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34B)=
 Sof(H34C)=Sof(H34D)=Sof(C42B)=Sof(H42C)=Sof(H42D)=Sof(H42E)=Sof(C43B)=
 Sof(H43D)=Sof(H43E)=Sof(O6B)=Sof(O7B)=Sof(Cl2B)=Sof(O8B)=Sof(O9B)=Sof(O10B)=
 Sof(O11B)=1-FVAR(1)
 Sof(N8A)=Sof(H1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C13A)=Sof(H13A)=Sof(H13B)=
 Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C32A)=
 Sof(H32A)=Sof(H32B)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34A)=
 Sof(H34A)=Sof(H34B)=Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(C43A)=Sof(H43A)=
 Sof(H43B)=Sof(H43C)=Sof(O6A)=Sof(O7A)=Sof(Cl2A)=Sof(O8A)=Sof(O9A)=Sof(O10A)=
 Sof(O11A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1A), C1(H1B)
5.b Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C2B(H2BA,H2BB), C3(H3A,H3B), C11(H11A,H11B), C13A(H13A,H13B),
 C13B(H13C,H13D), C21(H21A,H21B), C23A(H23A,H23B), C23B(H23C,H23D), C24A(H24A,
 H24B), C24B(H24C,H24D), C32A(H32A,H32B), C32B(H32C,H32D), C34A(H34A,H34B),
 C34B(H34C,H34D), C42A(H42A,H42B), C43B(H43D,H43E)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C16(H16), C17(H17), C18(H18), C19(H19),
 C27(H27), C28(H28), C29(H29), C30(H30), C37(H37), C38(H38), C39(H39), C40(H40),
  C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C22(H22A,H22B,H22C), C33A(H33A,H33B,H33C), C33B(H33D,
 H33E,H33F), C42B(H42C,H42D,H42E), C43A(H43A,H43B,H43C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.44844(5) 0.28619(3) 0.39915(4) 0.0425(2) Uani 1 1 d . . . . .
Zn2 Zn 0.38874(5) 0.29239(3) 0.60357(4) 0.0416(2) Uani 1 1 d . . . . .
O1 O 0.4337(3) 0.32706(17) 0.5037(3) 0.0462(10) Uani 1 1 d . . . . .
O2 O 0.4148(4) 0.20681(19) 0.4334(3) 0.0572(12) Uani 1 1 d . . . . .
O3 O 0.3788(3) 0.20999(19) 0.5645(3) 0.0517(11) Uani 1 1 d . . . . .
N1 N 0.4933(4) 0.3798(2) 0.3640(3) 0.0496(13) Uani 1 1 d . . . . .
N2 N 0.3598(4) 0.3013(2) 0.2911(3) 0.0451(12) Uani 1 1 d . . . . .
N3 N 0.2953(4) 0.3591(3) 0.1881(3) 0.0554(14) Uani 1 1 d . . . . .
N4 N 0.5833(4) 0.2734(3) 0.3699(4) 0.0572(15) Uani 1 1 d . . . . .
N5 N 0.7251(4) 0.3072(4) 0.3464(5) 0.080(2) Uani 1 1 d . . . . .
N6 N 0.4009(4) 0.3891(2) 0.6462(3) 0.0524(12) Uani 1 1 d . . . . .
N7 N 0.2528(5) 0.3108(3) 0.6255(5) 0.0715(14) Uani 1 1 d . . . . .
N8A N 0.1334(19) 0.3802(11) 0.6191(15) 0.0715(14) Uani 0.345(4) 1 d . . P A 1
N8B N 0.1406(10) 0.3711(6) 0.6512(8) 0.0715(14) Uani 0.655(4) 1 d . . P A 2
N9 N 0.4812(4) 0.2873(2) 0.7134(3) 0.0451(12) Uani 1 1 d . . . . .
N10 N 0.5632(6) 0.3279(3) 0.8272(4) 0.079(2) Uani 1 1 d . . . . .
C1 C 0.4457(5) 0.3871(3) 0.5047(4) 0.0465(15) Uani 1 1 d . . . . .
H1A H 0.515673 0.391236 0.528447 0.056 Uiso 0.345(4) 1 calc R . P A 1
H1B H 0.381665 0.403874 0.480746 0.056 Uiso 0.655(4) 1 calc R . P A 2
C2A C 0.4391(14) 0.4188(8) 0.4328(12) 0.045(2) Uani 0.345(4) 1 d . . P A 1
H2AA H 0.472117 0.456418 0.444144 0.054 Uiso 0.345(4) 1 calc R . P A 1
H2AB H 0.370530 0.426023 0.409641 0.054 Uiso 0.345(4) 1 calc R . P A 1
C2B C 0.5166(7) 0.4054(4) 0.4464(6) 0.045(2) Uani 0.655(4) 1 d . . P A 2
H2BA H 0.515470 0.448011 0.440922 0.054 Uiso 0.655(4) 1 calc R . P A 2
H2BB H 0.582822 0.393850 0.471475 0.054 Uiso 0.655(4) 1 calc R . P A 2
C3 C 0.4208(6) 0.4015(3) 0.3026(5) 0.075(2) Uani 1 1 d . . . . .
H3A H 0.450879 0.422864 0.259732 0.090 Uiso 1 1 calc R . . . .
H3B H 0.380206 0.428961 0.329198 0.090 Uiso 1 1 calc R . . . .
C4 C 0.3583(5) 0.3543(3) 0.2603(4) 0.0480(15) Uani 1 1 d . . . . .
C5 C 0.2956(4) 0.2689(3) 0.2342(4) 0.0447(15) Uani 1 1 d . . . . .
C6 C 0.2759(5) 0.2106(3) 0.2329(4) 0.0530(16) Uani 1 1 d . . . . .
H6 H 0.303469 0.185825 0.277279 0.064 Uiso 1 1 calc R . . . .
C7 C 0.2139(5) 0.1899(3) 0.1639(5) 0.0594(19) Uani 1 1 d . . . . .
H7 H 0.200032 0.149720 0.159959 0.071 Uiso 1 1 calc R . . . .
C8 C 0.1713(5) 0.2269(4) 0.0997(5) 0.072(2) Uani 1 1 d . . . . .
H8 H 0.127172 0.211564 0.054328 0.086 Uiso 1 1 calc R . . . .
C9 C 0.1917(5) 0.2842(4) 0.1010(4) 0.065(2) Uani 1 1 d . . . . .
H9 H 0.163883 0.309118 0.056866 0.078 Uiso 1 1 calc R . . . .
C10 C 0.2553(5) 0.3051(3) 0.1698(4) 0.0504(16) Uani 1 1 d . . . . .
C11 C 0.2761(6) 0.4127(4) 0.1386(5) 0.074(2) Uani 1 1 d . . . . .
H11A H 0.276309 0.445943 0.177413 0.089 Uiso 1 1 calc R . . . .
H11B H 0.211281 0.410386 0.104148 0.089 Uiso 1 1 calc R . . . .
C12 C 0.3510(9) 0.4218(5) 0.0819(7) 0.107(4) Uani 1 1 d . . . . .
H12A H 0.329897 0.452660 0.041562 0.161 Uiso 1 1 calc GR . . . .
H12B H 0.359640 0.386030 0.051288 0.161 Uiso 1 1 calc GR . . . .
H12C H 0.412503 0.432680 0.115939 0.161 Uiso 1 1 calc GR . . . .
C13A C 0.5900(14) 0.3910(9) 0.3799(14) 0.052(2) Uani 0.345(4) 1 d . . P A 1
H13A H 0.611972 0.400722 0.439828 0.062 Uiso 0.345(4) 1 calc R . P A 1
H13B H 0.609617 0.421786 0.343103 0.062 Uiso 0.345(4) 1 calc R . P A 1
C13B C 0.5830(7) 0.3713(5) 0.3207(7) 0.052(2) Uani 0.655(4) 1 d . . P A 2
H13C H 0.563651 0.368749 0.258869 0.062 Uiso 0.655(4) 1 calc R . P A 2
H13D H 0.627258 0.404612 0.332880 0.062 Uiso 0.655(4) 1 calc R . P A 2
C14 C 0.6314(6) 0.3191(4) 0.3517(6) 0.078(3) Uani 1 1 d . . . . .
C15 C 0.6483(5) 0.2283(4) 0.3751(4) 0.0565(19) Uani 1 1 d . . . . .
C16 C 0.6353(6) 0.1704(4) 0.3876(5) 0.066(2) Uani 1 1 d . . . . .
H16 H 0.573591 0.155118 0.393274 0.079 Uiso 1 1 calc R . . . .
C17 C 0.7161(7) 0.1351(4) 0.3916(6) 0.086(3) Uani 1 1 d . . . . .
H17 H 0.709850 0.094600 0.398803 0.103 Uiso 1 1 calc R . . . .
C18 C 0.8058(8) 0.1586(6) 0.3850(7) 0.102(4) Uani 1 1 d . . . . .
H18 H 0.860458 0.133695 0.391981 0.122 Uiso 1 1 calc R . . . .
C19 C 0.8197(6) 0.2151(5) 0.3693(6) 0.091(3) Uani 1 1 d . . . . .
H19 H 0.881414 0.230177 0.363120 0.109 Uiso 1 1 calc R . . . .
C20 C 0.7386(6) 0.2493(4) 0.3628(5) 0.070(2) Uani 1 1 d . . . . .
C21 C 0.7990(7) 0.3470(5) 0.3244(8) 0.108(4) Uani 1 1 d . . . . .
H21A H 0.767665 0.379775 0.291293 0.130 Uiso 1 1 calc R . . . .
H21B H 0.841401 0.326843 0.289633 0.130 Uiso 1 1 calc R . . . .
C22 C 0.8578(10) 0.3689(6) 0.4042(10) 0.146(6) Uani 1 1 d . . . . .
H22A H 0.914870 0.389324 0.390514 0.219 Uiso 1 1 calc GR . . . .
H22B H 0.878430 0.336294 0.441495 0.219 Uiso 1 1 calc GR . . . .
H22C H 0.818543 0.395394 0.432640 0.219 Uiso 1 1 calc GR . . . .
C23A C 0.3936(15) 0.4217(8) 0.5729(12) 0.047(2) Uani 0.345(4) 1 d . . P A 1
H23A H 0.425119 0.459655 0.585025 0.056 Uiso 0.345(4) 1 calc R . P A 1
H23B H 0.324677 0.428372 0.550163 0.056 Uiso 0.345(4) 1 calc R . P A 1
C23B C 0.4702(8) 0.4109(4) 0.5879(6) 0.047(2) Uani 0.655(4) 1 d . . P A 2
H23C H 0.467056 0.453521 0.584723 0.056 Uiso 0.655(4) 1 calc R . P A 2
H23D H 0.537177 0.399804 0.611278 0.056 Uiso 0.655(4) 1 calc R . P A 2
C24A C 0.3058(15) 0.4037(9) 0.6883(17) 0.059(6) Uani 0.345(4) 1 d . . P A 1
H24A H 0.314220 0.393097 0.748730 0.070 Uiso 0.345(4) 1 calc R . P A 1
H24B H 0.287824 0.444996 0.681834 0.070 Uiso 0.345(4) 1 calc R . P A 1
C24B C 0.3069(8) 0.4154(4) 0.6275(8) 0.050(3) Uani 0.655(4) 1 d . . P A 2
H24C H 0.296816 0.431389 0.569582 0.060 Uiso 0.655(4) 1 calc R . P A 2
H24D H 0.299686 0.446825 0.667830 0.060 Uiso 0.655(4) 1 calc R . P A 2
C25 C 0.2328(6) 0.3654(4) 0.6359(7) 0.081(3) Uani 1 1 d . . . . .
C26 C 0.1651(5) 0.2810(3) 0.6214(4) 0.0492(16) Uani 1 1 d . . . . .
C27 C 0.1439(5) 0.2233(3) 0.6112(4) 0.0562(18) Uani 1 1 d . . . . .
H27 H 0.193116 0.195534 0.607230 0.067 Uiso 1 1 calc R . . . .
C28 C 0.0485(6) 0.2073(4) 0.6069(5) 0.073(2) Uani 1 1 d . . . . .
H28 H 0.031779 0.167658 0.600386 0.087 Uiso 1 1 calc R . . . .
C29 C -0.0235(6) 0.2473(5) 0.6120(6) 0.084(3) Uani 1 1 d . . . . .
H29 H -0.088717 0.234575 0.606196 0.101 Uiso 1 1 calc R . . . .
C30 C -0.0039(6) 0.3053(4) 0.6251(6) 0.083(3) Uani 1 1 d . . . . .
H30 H -0.053193 0.332727 0.630206 0.099 Uiso 1 1 calc R . . . .
C31 C 0.0920(6) 0.3206(4) 0.6302(5) 0.069(2) Uani 1 1 d . . . . .
C32A C 0.0828(19) 0.4383(12) 0.6227(19) 0.0715(14) Uani 0.345(4) 1 d . . P A 1
H32A H 0.123932 0.469327 0.604553 0.086 Uiso 0.345(4) 1 calc R . P A 1
H32B H 0.020929 0.438014 0.583572 0.086 Uiso 0.345(4) 1 calc R . P A 1
C32B C 0.0959(10) 0.4272(6) 0.6667(10) 0.0715(14) Uani 0.655(4) 1 d . . P A 2
H32C H 0.144475 0.452261 0.700416 0.086 Uiso 0.655(4) 1 calc R . P A 2
H32D H 0.042106 0.420964 0.699459 0.086 Uiso 0.655(4) 1 calc R . P A 2
C33A C 0.0633(17) 0.4504(11) 0.7123(16) 0.0715(14) Uani 0.345(4) 1 d . . P A 1
H33A H 0.017192 0.482354 0.711373 0.107 Uiso 0.345(4) 1 calc GR . P A 1
H33B H 0.123985 0.460874 0.747903 0.107 Uiso 0.345(4) 1 calc GR . P A 1
H33C H 0.036274 0.415827 0.735073 0.107 Uiso 0.345(4) 1 calc GR . P A 1
C33B C 0.0559(9) 0.4584(6) 0.5795(9) 0.0715(14) Uani 0.655(4) 1 d . . P A 2
H33D H 0.010380 0.432739 0.544923 0.107 Uiso 0.655(4) 1 calc GR . P A 2
H33E H 0.109992 0.467379 0.549176 0.107 Uiso 0.655(4) 1 calc GR . P A 2
H33F H 0.022784 0.494204 0.590807 0.107 Uiso 0.655(4) 1 calc GR . P A 2
C34A C 0.4850(17) 0.3954(9) 0.7147(14) 0.0524(12) Uani 0.345(4) 1 d . . P A 1
H34A H 0.470553 0.424013 0.756921 0.063 Uiso 0.345(4) 1 calc R . P A 1
H34B H 0.542948 0.408292 0.691123 0.063 Uiso 0.345(4) 1 calc R . P A 1
C34B C 0.4461(9) 0.3907(5) 0.7323(7) 0.0524(12) Uani 0.655(4) 1 d . . P A 2
H34C H 0.396250 0.395370 0.769601 0.063 Uiso 0.655(4) 1 calc R . P A 2
H34D H 0.490458 0.424184 0.741083 0.063 Uiso 0.655(4) 1 calc R . P A 2
C35 C 0.5017(6) 0.3362(3) 0.7547(4) 0.064(2) Uani 1 1 d . . . . .
C36 C 0.5326(4) 0.2443(3) 0.7622(4) 0.0477(16) Uani 1 1 d . . . . .
C37 C 0.5371(5) 0.1853(3) 0.7483(4) 0.0522(17) Uani 1 1 d . . . . .
H37 H 0.502401 0.167831 0.699295 0.063 Uiso 1 1 calc R . . . .
C38 C 0.5948(5) 0.1528(4) 0.8092(5) 0.065(2) Uani 1 1 d . . . . .
H38 H 0.599524 0.112280 0.801919 0.078 Uiso 1 1 calc R . . . .
C39 C 0.6461(6) 0.1788(4) 0.8812(5) 0.075(3) Uani 1 1 d . . . . .
H39 H 0.684753 0.155369 0.921508 0.090 Uiso 1 1 calc R . . . .
C40 C 0.6422(6) 0.2366(5) 0.8951(5) 0.075(2) Uani 1 1 d . . . . .
H40 H 0.677150 0.253829 0.944118 0.089 Uiso 1 1 calc R . . . .
C41 C 0.5842(5) 0.2697(3) 0.8339(4) 0.0586(18) Uani 1 1 d . . . . .
C42A C 0.578(3) 0.3684(18) 0.892(2) 0.099(4) Uani 0.345(4) 1 d . . P A 1
H42A H 0.593810 0.348726 0.946859 0.119 Uiso 0.345(4) 1 calc R . P A 1
H42B H 0.519083 0.391743 0.892356 0.119 Uiso 0.345(4) 1 calc R . P A 1
C42B C 0.5805(13) 0.3929(9) 0.9220(12) 0.099(4) Uani 0.655(4) 1 d . . P A 2
H42C H 0.529663 0.415654 0.888423 0.148 Uiso 0.655(4) 1 calc GR . P A 2
H42D H 0.613895 0.416783 0.967774 0.148 Uiso 0.655(4) 1 calc GR . P A 2
H42E H 0.551624 0.359350 0.945906 0.148 Uiso 0.655(4) 1 calc GR . P A 2
C43A C 0.670(2) 0.4112(16) 0.875(2) 0.099(4) Uani 0.345(4) 1 d . . P A 1
H43A H 0.645801 0.442467 0.836818 0.148 Uiso 0.345(4) 1 calc GR . P A 1
H43B H 0.718045 0.388595 0.850620 0.148 Uiso 0.345(4) 1 calc GR . P A 1
H43C H 0.700416 0.427644 0.929260 0.148 Uiso 0.345(4) 1 calc GR . P A 1
C43B C 0.6398(14) 0.3762(9) 0.8760(11) 0.099(4) Uani 0.655(4) 1 d . . P A 2
H43D H 0.698463 0.358544 0.908096 0.119 Uiso 0.655(4) 1 calc R . P A 2
H43E H 0.657548 0.406689 0.837897 0.119 Uiso 0.655(4) 1 calc R . P A 2
C44 C 0.3957(4) 0.1839(3) 0.4990(4) 0.0462(15) Uani 1 1 d . . . . .
C45 C 0.3898(5) 0.1194(3) 0.4991(5) 0.0562(18) Uani 1 1 d . . . . .
C46 C 0.3991(6) 0.0896(4) 0.4229(6) 0.074(2) Uani 1 1 d . . . . .
H46 H 0.408692 0.110222 0.373553 0.088 Uiso 1 1 calc R . . . .
C47 C 0.3938(8) 0.0293(4) 0.4226(7) 0.091(3) Uani 1 1 d . . . . .
H47 H 0.399201 0.008517 0.372461 0.109 Uiso 1 1 calc R . . . .
C48 C 0.3805(8) -0.0004(4) 0.4954(7) 0.096(3) Uani 1 1 d . . . . .
H48 H 0.378998 -0.041432 0.495620 0.115 Uiso 1 1 calc R . . . .
C49 C 0.3693(7) 0.0310(4) 0.5694(6) 0.083(3) Uani 1 1 d . . . . .
H49 H 0.359429 0.011205 0.619329 0.100 Uiso 1 1 calc R . . . .
C50 C 0.3727(6) 0.0909(3) 0.5685(5) 0.067(2) Uani 1 1 d . . . . .
H50 H 0.362958 0.111925 0.617382 0.080 Uiso 1 1 calc R . . . .
Cl1 Cl 0.35466(18) 0.52543(8) 0.83343(16) 0.0804(7) Uani 1 1 d D . . . .
O4 O 0.2678(7) 0.5210(5) 0.7717(6) 0.152(4) Uani 1 1 d D . . . .
O5 O 0.3539(7) 0.4823(4) 0.8922(6) 0.144(3) Uani 1 1 d D . . . .
O6A O 0.355(3) 0.5690(9) 0.8979(16) 0.107(5) Uani 0.345(4) 1 d D . P A 1
O6B O 0.3608(14) 0.5846(4) 0.8562(9) 0.107(5) Uani 0.655(4) 1 d D . P A 2
O7A O 0.4570(12) 0.5231(14) 0.8257(18) 0.104(5) Uani 0.345(4) 1 d D . P A 1
O7B O 0.4288(9) 0.5136(6) 0.7801(9) 0.104(5) Uani 0.655(4) 1 d D . P A 2
Cl2A Cl 0.2653(7) 0.0272(4) 0.1543(7) 0.0800(13) Uani 0.345(4) 1 d D . P A 1
Cl2B Cl 0.2590(3) 0.01944(18) 0.1075(4) 0.0800(13) Uani 0.655(4) 1 d D . P A 2
O8A O 0.205(2) 0.0289(14) 0.2134(19) 0.166(4) Uani 0.345(4) 1 d D . P A 1
O8B O 0.1869(12) 0.0354(7) 0.1590(13) 0.166(4) Uani 0.655(4) 1 d D . P A 2
O9A O 0.283(2) -0.0292(8) 0.169(3) 0.166(4) Uani 0.345(4) 1 d D . P A 1
O9B O 0.2878(11) -0.0350(5) 0.0978(13) 0.166(4) Uani 0.655(4) 1 d D . P A 2
O10A O 0.184(2) 0.0268(14) 0.088(2) 0.166(4) Uani 0.345(4) 1 d D . P A 1
O10B O 0.2207(11) 0.0365(7) 0.0313(10) 0.166(4) Uani 0.655(4) 1 d D . P A 2
O11A O 0.3487(15) 0.0561(11) 0.178(2) 0.166(4) Uani 0.345(4) 1 d D . P A 1
O11B O 0.3273(10) 0.0620(6) 0.1086(13) 0.166(4) Uani 0.655(4) 1 d D . P A 2
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 O2 98.65(18) . . ?
O1 Zn1 N1 79.93(18) . . ?
O1 Zn1 N2 121.6(2) . . ?
O1 Zn1 N4 119.1(2) . . ?
O2 Zn1 N1 177.5(2) . . ?
O2 Zn1 N2 105.0(2) . . ?
O2 Zn1 N4 101.2(2) . . ?
N2 Zn1 N1 77.5(2) . . ?
N2 Zn1 N4 107.6(2) . . ?
N4 Zn1 N1 77.8(2) . . ?
O1 Zn2 O3 98.61(18) . . ?
O1 Zn2 N6 80.19(18) . . ?
O1 Zn2 N7 118.3(2) . . ?
O1 Zn2 N9 119.23(19) . . ?
O3 Zn2 N6 178.78(19) . . ?
O3 Zn2 N7 103.3(2) . . ?
O3 Zn2 N9 102.8(2) . . ?
N7 Zn2 N6 77.1(2) . . ?
N9 Zn2 N6 78.0(2) . . ?
N9 Zn2 N7 110.8(3) . . ?
Zn1 O1 Zn2 125.6(2) . . ?
C1 O1 Zn1 117.5(4) . . ?
C1 O1 Zn2 116.5(4) . . ?
C44 O2 Zn1 135.7(4) . . ?
C44 O3 Zn2 134.5(4) . . ?
C2A N1 Zn1 100.1(6) . . ?
C2B N1 Zn1 101.1(4) . . ?
C2B N1 C13B 112.2(7) . . ?
C3 N1 Zn1 108.0(4) . . ?
C3 N1 C2A 85.3(8) . . ?
C3 N1 C2B 122.6(7) . . ?
C3 N1 C13B 106.5(7) . . ?
C13A N1 Zn1 115.1(9) . . ?
C13A N1 C2A 107.7(12) . . ?
C13A N1 C3 131.2(10) . . ?
C13B N1 Zn1 104.8(5) . . ?
C4 N2 Zn1 117.3(4) . . ?
C4 N2 C5 106.4(5) . . ?
C5 N2 Zn1 136.3(4) . . ?
C4 N3 C10 107.5(6) . . ?
C4 N3 C11 124.9(6) . . ?
C10 N3 C11 127.6(6) . . ?
C14 N4 Zn1 117.3(5) . . ?
C14 N4 C15 105.7(6) . . ?
C15 N4 Zn1 136.2(5) . . ?
C14 N5 C20 107.0(7) . . ?
C14 N5 C21 127.6(8) . . ?
C20 N5 C21 125.4(8) . . ?
C23A N6 Zn2 106.3(8) . . ?
C23A N6 C24A 106.2(13) . . ?
C23A N6 C34A 121.4(12) . . ?
C23B N6 Zn2 99.3(4) . . ?
C24A N6 Zn2 107.1(8) . . ?
C24B N6 Zn2 108.6(5) . . ?
C24B N6 C23B 112.0(7) . . ?
C34A N6 Zn2 108.8(9) . . ?
C34A N6 C24A 106.3(13) . . ?
C34B N6 Zn2 108.0(5) . . ?
C34B N6 C23B 110.6(7) . . ?
C34B N6 C24B 116.8(8) . . ?
C25 N7 Zn2 116.6(6) . . ?
C25 N7 C26 106.2(6) . . ?
C26 N7 Zn2 136.5(5) . . ?
C25 N8A C31 98.0(15) . . ?
C25 N8A C32A 131(2) . . ?
C31 N8A C32A 128(2) . . ?
C25 N8B C31 108.9(10) . . ?
C25 N8B C32B 123.6(12) . . ?
C31 N8B C32B 125.8(11) . . ?
C35 N9 Zn2 116.7(5) . . ?
C35 N9 C36 106.0(5) . . ?
C36 N9 Zn2 137.4(4) . . ?
C35 N10 C41 107.9(6) . . ?
C35 N10 C42A 123.3(19) . . ?
C35 N10 C43B 126.3(9) . . ?
C41 N10 C42A 126.5(19) . . ?
C41 N10 C43B 120.4(9) . . ?
O1 C1 H1A 102.1 . . ?
O1 C1 H1B 106.4 . . ?
O1 C1 C2B 111.0(6) . . ?
O1 C1 C23A 115.9(8) . . ?
O1 C1 C23B 113.8(6) . . ?
C2A C1 O1 122.3(9) . . ?
C2A C1 H1A 102.1 . . ?
C2A C1 C23A 108.9(11) . . ?
C2B C1 H1B 106.4 . . ?
C23A C1 H1A 102.1 . . ?
C23B C1 H1B 106.4 . . ?
C23B C1 C2B 112.1(7) . . ?
N1 C2A H2AA 110.4 . . ?
N1 C2A H2AB 110.4 . . ?
C1 C2A N1 106.5(12) . . ?
C1 C2A H2AA 110.4 . . ?
C1 C2A H2AB 110.4 . . ?
H2AA C2A H2AB 108.6 . . ?
N1 C2B C1 111.6(7) . . ?
N1 C2B H2BA 109.3 . . ?
N1 C2B H2BB 109.3 . . ?
C1 C2B H2BA 109.3 . . ?
C1 C2B H2BB 109.3 . . ?
H2BA C2B H2BB 108.0 . . ?
N1 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
N1 C3 C4 111.7(6) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
N2 C4 N3 111.6(6) . . ?
N2 C4 C3 122.2(6) . . ?
N3 C4 C3 126.2(6) . . ?
C6 C5 N2 130.0(6) . . ?
C6 C5 C10 121.6(6) . . ?
C10 C5 N2 108.2(6) . . ?
C5 C6 H6 121.6 . . ?
C5 C6 C7 116.9(7) . . ?
C7 C6 H6 121.6 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.3(7) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(7) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 121.3 . . ?
C8 C9 C10 117.3(8) . . ?
C10 C9 H9 121.3 . . ?
N3 C10 C5 106.3(6) . . ?
N3 C10 C9 132.2(7) . . ?
C5 C10 C9 121.4(7) . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 C12 110.9(7) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13A H13A 112.4 . . ?
N1 C13A H13B 112.4 . . ?
N1 C13A C14 96.9(12) . . ?
H13A C13A H13B 109.9 . . ?
C14 C13A H13A 112.4 . . ?
C14 C13A H13B 112.4 . . ?
N1 C13B H13C 109.9 . . ?
N1 C13B H13D 109.9 . . ?
H13C C13B H13D 108.3 . . ?
C14 C13B N1 109.0(7) . . ?
C14 C13B H13C 109.9 . . ?
C14 C13B H13D 109.9 . . ?
N4 C14 N5 112.5(8) . . ?
N4 C14 C13A 119.1(8) . . ?
N4 C14 C13B 121.8(7) . . ?
N5 C14 C13A 122.8(9) . . ?
N5 C14 C13B 124.0(8) . . ?
N4 C15 C20 109.1(7) . . ?
C16 C15 N4 130.5(7) . . ?
C16 C15 C20 120.3(7) . . ?
C15 C16 H16 121.4 . . ?
C15 C16 C17 117.3(8) . . ?
C17 C16 H16 121.4 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(10) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 118.3 . . ?
C19 C18 C17 123.4(10) . . ?
C19 C18 H18 118.3 . . ?
C18 C19 H19 122.2 . . ?
C18 C19 C20 115.6(9) . . ?
C20 C19 H19 122.2 . . ?
N5 C20 C15 105.5(7) . . ?
N5 C20 C19 131.7(9) . . ?
C19 C20 C15 122.8(9) . . ?
N5 C21 H21A 109.9 . . ?
N5 C21 H21B 109.9 . . ?
N5 C21 C22 108.9(10) . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23A C1 108.6(12) . . ?
N6 C23A H23A 110.0 . . ?
N6 C23A H23B 110.0 . . ?
C1 C23A H23A 110.0 . . ?
C1 C23A H23B 110.0 . . ?
H23A C23A H23B 108.4 . . ?
N6 C23B H23C 109.5 . . ?
N6 C23B H23D 109.5 . . ?
C1 C23B N6 110.9(7) . . ?
C1 C23B H23C 109.5 . . ?
C1 C23B H23D 109.5 . . ?
H23C C23B H23D 108.1 . . ?
N6 C24A H24A 111.8 . . ?
N6 C24A H24B 111.8 . . ?
H24A C24A H24B 109.5 . . ?
C25 C24A N6 100.1(13) . . ?
C25 C24A H24A 111.8 . . ?
C25 C24A H24B 111.8 . . ?
N6 C24B H24C 110.7 . . ?
N6 C24B H24D 110.7 . . ?
N6 C24B C25 105.3(8) . . ?
H24C C24B H24D 108.8 . . ?
C25 C24B H24C 110.7 . . ?
C25 C24B H24D 110.7 . . ?
N7 C25 N8A 115.5(13) . . ?
N7 C25 N8B 110.1(9) . . ?
N7 C25 C24A 119.9(11) . . ?
N7 C25 C24B 122.9(8) . . ?
N8A C25 C24A 121.7(15) . . ?
N8B C25 C24B 127.0(9) . . ?
C27 C26 N7 131.0(7) . . ?
C27 C26 C31 120.3(7) . . ?
C31 C26 N7 108.7(7) . . ?
C26 C27 H27 121.4 . . ?
C26 C27 C28 117.2(7) . . ?
C28 C27 H27 121.4 . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.8(8) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 H29 118.9 . . ?
C30 C29 C28 122.2(8) . . ?
C30 C29 H29 118.9 . . ?
C29 C30 H30 122.3 . . ?
C31 C30 C29 115.4(8) . . ?
C31 C30 H30 122.3 . . ?
N8B C31 C26 104.0(8) . . ?
N8B C31 C30 132.7(9) . . ?
C26 C31 N8A 106.8(11) . . ?
C30 C31 N8A 127.8(12) . . ?
C30 C31 C26 123.0(8) . . ?
N8A C32A H32A 109.6 . . ?
N8A C32A H32B 109.6 . . ?
H32A C32A H32B 108.1 . . ?
C33A C32A N8A 110(2) . . ?
C33A C32A H32A 109.6 . . ?
C33A C32A H32B 109.6 . . ?
N8B C32B H32C 109.5 . . ?
N8B C32B H32D 109.5 . . ?
N8B C32B C33B 110.5(11) . . ?
H32C C32B H32D 108.1 . . ?
C33B C32B H32C 109.5 . . ?
C33B C32B H32D 109.5 . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
N6 C34A H34A 110.5 . . ?
N6 C34A H34B 110.5 . . ?
N6 C34A C35 106.2(13) . . ?
H34A C34A H34B 108.7 . . ?
C35 C34A H34A 110.5 . . ?
C35 C34A H34B 110.5 . . ?
N6 C34B H34C 109.6 . . ?
N6 C34B H34D 109.6 . . ?
N6 C34B C35 110.4(8) . . ?
H34C C34B H34D 108.1 . . ?
C35 C34B H34C 109.6 . . ?
C35 C34B H34D 109.6 . . ?
N9 C35 N10 111.8(7) . . ?
N9 C35 C34A 123.6(10) . . ?
N9 C35 C34B 122.4(7) . . ?
N10 C35 C34A 122.0(10) . . ?
N10 C35 C34B 124.5(8) . . ?
C37 C36 N9 130.1(6) . . ?
C37 C36 C41 121.3(7) . . ?
C41 C36 N9 108.6(6) . . ?
C36 C37 H37 121.5 . . ?
C36 C37 C38 117.0(7) . . ?
C38 C37 H37 121.5 . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.2(8) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 119.0 . . ?
C40 C39 C38 122.1(7) . . ?
C40 C39 H39 119.0 . . ?
C39 C40 H40 121.4 . . ?
C39 C40 C41 117.2(8) . . ?
C41 C40 H40 121.4 . . ?
N10 C41 C36 105.7(6) . . ?
N10 C41 C40 133.1(8) . . ?
C36 C41 C40 121.2(8) . . ?
N10 C42A H42A 110.0 . . ?
N10 C42A H42B 110.0 . . ?
N10 C42A C43A 109(3) . . ?
H42A C42A H42B 108.4 . . ?
C43A C42A H42A 110.0 . . ?
C43A C42A H42B 110.0 . . ?
H42C C42B H42D 109.5 . . ?
H42C C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C43B C42B H42C 109.5 . . ?
C43B C42B H42D 109.5 . . ?
C43B C42B H42E 109.5 . . ?
C42A C43A H43A 109.5 . . ?
C42A C43A H43B 109.5 . . ?
C42A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
N10 C43B H43D 113.1 . . ?
N10 C43B H43E 113.1 . . ?
C42B C43B N10 92.9(16) . . ?
C42B C43B H43D 113.1 . . ?
C42B C43B H43E 113.1 . . ?
H43D C43B H43E 110.5 . . ?
O2 C44 O3 126.2(6) . . ?
O2 C44 C45 116.5(6) . . ?
O3 C44 C45 117.3(6) . . ?
C46 C45 C44 118.0(7) . . ?
C50 C45 C44 120.6(7) . . ?
C50 C45 C46 121.4(7) . . ?
C45 C46 H46 120.9 . . ?
C47 C46 C45 118.3(8) . . ?
C47 C46 H46 120.9 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.4(9) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 120.3 . . ?
C47 C48 C49 119.4(9) . . ?
C49 C48 H48 120.3 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.7(9) . . ?
C50 C49 H49 120.2 . . ?
C45 C50 C49 120.7(8) . . ?
C45 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
O4 Cl1 O7A 132.3(12) . . ?
O4 Cl1 O7B 100.5(7) . . ?
O5 Cl1 O4 109.0(6) . . ?
O5 Cl1 O6A 91.0(12) . . ?
O5 Cl1 O6B 122.1(8) . . ?
O5 Cl1 O7A 98.0(15) . . ?
O5 Cl1 O7B 110.1(8) . . ?
O6A Cl1 O4 116.8(18) . . ?
O6A Cl1 O7A 100.8(19) . . ?
O6B Cl1 O4 104.8(9) . . ?
O6B Cl1 O7B 108.1(8) . . ?
O8A Cl2A O10A 90(2) . . ?
O9A Cl2A O8A 91(2) . . ?
O9A Cl2A O10A 103(2) . . ?
O9A Cl2A O11A 108(2) . . ?
O11A Cl2A O8A 113(2) . . ?
O11A Cl2A O10A 140(2) . . ?
O9B Cl2B O8B 123.8(10) . . ?
O9B Cl2B O11B 117.2(10) . . ?
O10B Cl2B O8B 103.4(11) . . ?
O10B Cl2B O9B 105.2(12) . . ?
O10B Cl2B O11B 89.0(10) . . ?
O11B Cl2B O8B 110.7(12) . . ?
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 1.962(4) . ?
Zn1 O2 1.996(5) . ?
Zn1 N1 2.349(5) . ?
Zn1 N2 2.006(5) . ?
Zn1 N4 2.032(6) . ?
Zn2 O1 1.976(4) . ?
Zn2 O3 2.007(4) . ?
Zn2 N6 2.342(5) . ?
Zn2 N7 2.029(6) . ?
Zn2 N9 2.027(5) . ?
O1 C1 1.400(7) . ?
O2 C44 1.241(8) . ?
O3 C44 1.264(8) . ?
N1 C2A 1.690(19) . ?
N1 C2B 1.441(11) . ?
N1 C3 1.398(9) . ?
N1 C13A 1.36(2) . ?
N1 C13B 1.535(11) . ?
N2 C4 1.322(8) . ?
N2 C5 1.399(8) . ?
N3 C4 1.351(8) . ?
N3 C10 1.384(9) . ?
N3 C11 1.477(9) . ?
N4 C14 1.309(10) . ?
N4 C15 1.380(9) . ?
N5 C14 1.355(10) . ?
N5 C20 1.373(11) . ?
N5 C21 1.467(11) . ?
N6 C23A 1.388(19) . ?
N6 C23B 1.529(11) . ?
N6 C24A 1.61(2) . ?
N6 C24B 1.438(12) . ?
N6 C34A 1.49(2) . ?
N6 C34B 1.430(12) . ?
N7 C25 1.312(10) . ?
N7 C26 1.401(9) . ?
N8A C25 1.42(3) . ?
N8A C31 1.52(3) . ?
N8A C32A 1.53(3) . ?
N8B C25 1.354(15) . ?
N8B C31 1.369(16) . ?
N8B C32B 1.480(17) . ?
N9 C35 1.321(9) . ?
N9 C36 1.400(8) . ?
N10 C35 1.353(9) . ?
N10 C41 1.379(10) . ?
N10 C42A 1.39(4) . ?
N10 C43B 1.66(2) . ?
C1 H1A 1.0000 . ?
C1 H1B 1.0000 . ?
C1 C2A 1.360(19) . ?
C1 C2B 1.521(11) . ?
C1 C23A 1.61(2) . ?
C1 C23B 1.436(11) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.497(10) . ?
C5 C6 1.379(9) . ?
C5 C10 1.384(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.403(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.358(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.501(13) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A C14 1.84(2) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C13B C14 1.438(13) . ?
C15 C16 1.371(11) . ?
C15 C20 1.395(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.354(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.503(17) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25 1.51(2) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C24B C25 1.573(13) . ?
C26 C27 1.374(10) . ?
C26 C31 1.396(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(11) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C33A 1.53(4) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.600(18) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34A C35 1.52(2) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C34B C35 1.498(14) . ?
C36 C37 1.388(10) . ?
C36 C41 1.394(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.400(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.359(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.404(10) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C42A C43A 1.67(5) . ?
C42B H42C 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B C43B 1.25(2) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C43B H43D 0.9900 . ?
C43B H43E 0.9900 . ?
C44 C45 1.497(9) . ?
C45 C46 1.426(11) . ?
C45 C50 1.345(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.400(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.390(13) . ?
C48 H48 0.9500 . ?
C48 C49 1.422(13) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(11) . ?
C50 H50 0.9500 . ?
Cl1 O4 1.451(8) . ?
Cl1 O5 1.375(7) . ?
Cl1 O6A 1.443(14) . ?
Cl1 O6B 1.418(9) . ?
Cl1 O7A 1.456(14) . ?
Cl1 O7B 1.464(9) . ?
Cl2A O8A 1.363(15) . ?
Cl2A O9A 1.344(14) . ?
Cl2A O10A 1.437(15) . ?
Cl2A O11A 1.349(15) . ?
Cl2B O8B 1.443(12) . ?
Cl2B O9B 1.340(11) . ?
Cl2B O10B 1.320(13) . ?
Cl2B O11B 1.371(11) . ?
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 C1 C2A 19.3(12) . . . . ?
Zn1 O1 C1 C2B -30.1(7) . . . . ?
Zn1 O1 C1 C23A 156.5(8) . . . . ?
Zn1 O1 C1 C23B -157.7(6) . . . . ?
Zn1 O2 C44 O3 11.1(11) . . . . ?
Zn1 O2 C44 C45 -170.5(5) . . . . ?
Zn1 N1 C2A C1 35.8(12) . . . . ?
Zn1 N1 C2B C1 -40.0(7) . . . . ?
Zn1 N1 C3 C4 -18.4(8) . . . . ?
Zn1 N1 C13A C14 36.5(12) . . . . ?
Zn1 N1 C13B C14 -27.0(9) . . . . ?
Zn1 N2 C4 N3 -179.4(4) . . . . ?
Zn1 N2 C4 C3 1.0(9) . . . . ?
Zn1 N2 C5 C6 -4.2(11) . . . . ?
Zn1 N2 C5 C10 -179.6(5) . . . . ?
Zn1 N4 C14 N5 170.1(6) . . . . ?
Zn1 N4 C14 C13A 15.8(12) . . . . ?
Zn1 N4 C14 C13B -24.2(12) . . . . ?
Zn1 N4 C15 C16 15.2(12) . . . . ?
Zn1 N4 C15 C20 -166.6(6) . . . . ?
Zn2 O1 C1 C2A -153.9(11) . . . . ?
Zn2 O1 C1 C2B 156.6(5) . . . . ?
Zn2 O1 C1 C23A -16.8(10) . . . . ?
Zn2 O1 C1 C23B 29.0(8) . . . . ?
Zn2 O3 C44 O2 -8.9(11) . . . . ?
Zn2 O3 C44 C45 172.8(5) . . . . ?
Zn2 N6 C23A C1 -35.3(13) . . . . ?
Zn2 N6 C23B C1 41.3(7) . . . . ?
Zn2 N6 C24A C25 -32.8(15) . . . . ?
Zn2 N6 C24B C25 31.0(9) . . . . ?
Zn2 N6 C34A C35 -23.9(16) . . . . ?
Zn2 N6 C34B C35 21.1(10) . . . . ?
Zn2 N7 C25 N8A 156.8(12) . . . . ?
Zn2 N7 C25 N8B -179.1(7) . . . . ?
Zn2 N7 C25 C24A -41.9(17) . . . . ?
Zn2 N7 C25 C24B 3.2(13) . . . . ?
Zn2 N7 C26 C27 10.6(13) . . . . ?
Zn2 N7 C26 C31 -169.6(6) . . . . ?
Zn2 N9 C35 N10 179.5(5) . . . . ?
Zn2 N9 C35 C34A -18.3(15) . . . . ?
Zn2 N9 C35 C34B 11.9(11) . . . . ?
Zn2 N9 C36 C37 0.8(11) . . . . ?
Zn2 N9 C36 C41 -179.2(5) . . . . ?
O1 C1 C2A N1 -39.5(15) . . . . ?
O1 C1 C2B N1 49.6(9) . . . . ?
O1 C1 C23A N6 37.6(15) . . . . ?
O1 C1 C23B N6 -50.0(9) . . . . ?
O2 C44 C45 C46 -4.6(10) . . . . ?
O2 C44 C45 C50 177.7(7) . . . . ?
O3 C44 C45 C46 173.9(7) . . . . ?
O3 C44 C45 C50 -3.8(10) . . . . ?
N1 C3 C4 N2 13.7(11) . . . . ?
N1 C3 C4 N3 -165.8(7) . . . . ?
N1 C13A C14 N4 -36.4(15) . . . . ?
N1 C13A C14 N5 172.1(9) . . . . ?
N1 C13B C14 N4 36.0(13) . . . . ?
N1 C13B C14 N5 -160.0(9) . . . . ?
N2 C5 C6 C7 -174.7(6) . . . . ?
N2 C5 C10 N3 0.0(7) . . . . ?
N2 C5 C10 C9 176.7(6) . . . . ?
N4 C15 C16 C17 -178.8(7) . . . . ?
N4 C15 C20 N5 -2.6(9) . . . . ?
N4 C15 C20 C19 176.1(8) . . . . ?
N6 C24A C25 N7 50.1(19) . . . . ?
N6 C24A C25 N8A -149.9(15) . . . . ?
N6 C24B C25 N7 -25.7(13) . . . . ?
N6 C24B C25 N8B 157.0(10) . . . . ?
N6 C34A C35 N9 30(2) . . . . ?
N6 C34A C35 N10 -169.9(10) . . . . ?
N6 C34B C35 N9 -23.8(13) . . . . ?
N6 C34B C35 N10 170.2(8) . . . . ?
N7 C26 C27 C28 -177.9(7) . . . . ?
N7 C26 C31 N8A 13.4(12) . . . . ?
N7 C26 C31 N8B -8.4(10) . . . . ?
N7 C26 C31 C30 177.0(8) . . . . ?
N9 C36 C37 C38 -179.6(6) . . . . ?
N9 C36 C41 N10 -0.1(8) . . . . ?
N9 C36 C41 C40 179.5(7) . . . . ?
C2A N1 C3 C4 -117.5(9) . . . . ?
C2A N1 C13A C14 147.2(9) . . . . ?
C2A C1 C23A N6 -179.8(12) . . . . ?
C2B N1 C3 C4 -135.1(7) . . . . ?
C2B N1 C13B C14 81.9(10) . . . . ?
C2B C1 C23B N6 -177.0(7) . . . . ?
C3 N1 C2A C1 143.3(11) . . . . ?
C3 N1 C2B C1 80.0(9) . . . . ?
C3 N1 C13A C14 -113.2(11) . . . . ?
C3 N1 C13B C14 -141.4(8) . . . . ?
C4 N2 C5 C6 174.4(7) . . . . ?
C4 N2 C5 C10 -1.0(7) . . . . ?
C4 N3 C10 C5 1.0(7) . . . . ?
C4 N3 C10 C9 -175.2(7) . . . . ?
C4 N3 C11 C12 82.6(10) . . . . ?
C5 N2 C4 N3 1.7(7) . . . . ?
C5 N2 C4 C3 -177.9(7) . . . . ?
C5 C6 C7 C8 -1.8(10) . . . . ?
C6 C5 C10 N3 -175.9(6) . . . . ?
C6 C5 C10 C9 0.8(10) . . . . ?
C6 C7 C8 C9 2.5(12) . . . . ?
C7 C8 C9 C10 -1.4(11) . . . . ?
C8 C9 C10 N3 175.5(7) . . . . ?
C8 C9 C10 C5 -0.2(11) . . . . ?
C10 N3 C4 N2 -1.7(8) . . . . ?
C10 N3 C4 C3 177.9(7) . . . . ?
C10 N3 C11 C12 -96.0(10) . . . . ?
C10 C5 C6 C7 0.2(9) . . . . ?
C11 N3 C4 N2 179.4(6) . . . . ?
C11 N3 C4 C3 -1.0(12) . . . . ?
C11 N3 C10 C5 179.8(7) . . . . ?
C11 N3 C10 C9 3.6(13) . . . . ?
C13A N1 C2A C1 -84.8(14) . . . . ?
C13A N1 C3 C4 132.9(14) . . . . ?
C13B N1 C2B C1 -151.2(7) . . . . ?
C13B N1 C3 C4 93.8(8) . . . . ?
C14 N4 C15 C16 -175.7(8) . . . . ?
C14 N4 C15 C20 2.5(9) . . . . ?
C14 N5 C20 C15 1.7(10) . . . . ?
C14 N5 C20 C19 -176.8(10) . . . . ?
C14 N5 C21 C22 97.2(12) . . . . ?
C15 N4 C14 N5 -1.4(10) . . . . ?
C15 N4 C14 C13A -155.8(10) . . . . ?
C15 N4 C14 C13B 164.2(9) . . . . ?
C15 C16 C17 C18 1.5(13) . . . . ?
C16 C15 C20 N5 175.8(7) . . . . ?
C16 C15 C20 C19 -5.5(12) . . . . ?
C16 C17 C18 C19 -4.4(16) . . . . ?
C17 C18 C19 C20 2.2(16) . . . . ?
C18 C19 C20 N5 -179.0(10) . . . . ?
C18 C19 C20 C15 2.7(14) . . . . ?
C20 N5 C14 N4 -0.2(11) . . . . ?
C20 N5 C14 C13A 153.0(10) . . . . ?
C20 N5 C14 C13B -165.5(10) . . . . ?
C20 N5 C21 C22 -85.3(13) . . . . ?
C20 C15 C16 C17 3.1(11) . . . . ?
C21 N5 C14 N4 177.6(10) . . . . ?
C21 N5 C14 C13A -29.1(16) . . . . ?
C21 N5 C14 C13B 12.3(17) . . . . ?
C21 N5 C20 C15 -176.2(9) . . . . ?
C21 N5 C20 C19 5.3(16) . . . . ?
C23A N6 C24A C25 80.3(15) . . . . ?
C23A N6 C34A C35 -147.5(13) . . . . ?
C23A C1 C2A N1 -179.1(10) . . . . ?
C23B N6 C24B C25 139.7(7) . . . . ?
C23B N6 C34B C35 -86.6(9) . . . . ?
C23B C1 C2B N1 178.1(7) . . . . ?
C24A N6 C23A C1 -149.1(11) . . . . ?
C24A N6 C34A C35 91.2(16) . . . . ?
C24B N6 C23B C1 -73.3(9) . . . . ?
C24B N6 C34B C35 143.7(8) . . . . ?
C25 N7 C26 C27 -179.9(8) . . . . ?
C25 N7 C26 C31 -0.1(9) . . . . ?
C25 N8A C31 C26 -20.0(16) . . . . ?
C25 N8A C31 C30 177.5(10) . . . . ?
C25 N8A C32A C33A -86(3) . . . . ?
C25 N8B C31 C26 13.8(12) . . . . ?
C25 N8B C31 C30 -172.3(11) . . . . ?
C25 N8B C32B C33B 83.4(14) . . . . ?
C26 N7 C25 N8A -15.1(16) . . . . ?
C26 N7 C25 N8B 9.0(11) . . . . ?
C26 N7 C25 C24A 146.1(14) . . . . ?
C26 N7 C25 C24B -168.7(9) . . . . ?
C26 C27 C28 C29 0.5(12) . . . . ?
C27 C26 C31 N8A -166.7(11) . . . . ?
C27 C26 C31 N8B 171.4(8) . . . . ?
C27 C26 C31 C30 -3.2(12) . . . . ?
C27 C28 C29 C30 -2.8(14) . . . . ?
C28 C29 C30 C31 1.9(15) . . . . ?
C29 C30 C31 N8A 160.9(14) . . . . ?
C29 C30 C31 N8B -171.9(11) . . . . ?
C29 C30 C31 C26 1.0(14) . . . . ?
C31 N8A C25 N7 21.9(18) . . . . ?
C31 N8A C25 C24A -139.0(17) . . . . ?
C31 N8A C32A C33A 68(3) . . . . ?
C31 N8B C25 N7 -14.8(13) . . . . ?
C31 N8B C25 C24B 162.7(10) . . . . ?
C31 N8B C32B C33B -80.0(16) . . . . ?
C31 C26 C27 C28 2.3(10) . . . . ?
C32A N8A C25 N7 -179(2) . . . . ?
C32A N8A C25 C24A 20(4) . . . . ?
C32A N8A C31 C26 180(2) . . . . ?
C32A N8A C31 C30 17(3) . . . . ?
C32B N8B C25 N7 179.3(11) . . . . ?
C32B N8B C25 C24B -3.2(19) . . . . ?
C32B N8B C31 C26 179.3(12) . . . . ?
C32B N8B C31 C30 -7(2) . . . . ?
C34A N6 C23A C1 89.5(16) . . . . ?
C34A N6 C24A C25 -149.1(14) . . . . ?
C34B N6 C23B C1 154.6(8) . . . . ?
C34B N6 C24B C25 -91.3(9) . . . . ?
C35 N9 C36 C37 -180.0(7) . . . . ?
C35 N9 C36 C41 0.0(8) . . . . ?
C35 N10 C41 C36 0.1(9) . . . . ?
C35 N10 C41 C40 -179.4(9) . . . . ?
C35 N10 C42A C43A -91(3) . . . . ?
C35 N10 C43B C42B 92.9(16) . . . . ?
C36 N9 C35 N10 0.1(9) . . . . ?
C36 N9 C35 C34A 162.4(13) . . . . ?
C36 N9 C35 C34B -167.5(8) . . . . ?
C36 C37 C38 C39 -0.2(10) . . . . ?
C37 C36 C41 N10 179.9(7) . . . . ?
C37 C36 C41 C40 -0.5(11) . . . . ?
C37 C38 C39 C40 0.0(12) . . . . ?
C38 C39 C40 C41 -0.1(13) . . . . ?
C39 C40 C41 N10 179.7(9) . . . . ?
C39 C40 C41 C36 0.3(12) . . . . ?
C41 N10 C35 N9 -0.2(10) . . . . ?
C41 N10 C35 C34A -162.7(13) . . . . ?
C41 N10 C35 C34B 167.2(9) . . . . ?
C41 N10 C42A C43A 108(3) . . . . ?
C41 N10 C43B C42B -116.4(15) . . . . ?
C41 C36 C37 C38 0.5(10) . . . . ?
C42A N10 C35 N9 -164(2) . . . . ?
C42A N10 C35 C34A 33(3) . . . . ?
C42A N10 C41 C36 163(2) . . . . ?
C42A N10 C41 C40 -16(3) . . . . ?
C43B N10 C35 N9 153.5(11) . . . . ?
C43B N10 C35 C34B -39.1(16) . . . . ?
C43B N10 C41 C36 -155.4(10) . . . . ?
C43B N10 C41 C40 25.1(15) . . . . ?
C44 C45 C46 C47 179.9(8) . . . . ?
C44 C45 C50 C49 -178.6(8) . . . . ?
C45 C46 C47 C48 -0.5(15) . . . . ?
C46 C45 C50 C49 3.8(13) . . . . ?
C46 C47 C48 C49 2.0(17) . . . . ?
C47 C48 C49 C50 -0.7(16) . . . . ?
C48 C49 C50 C45 -2.2(15) . . . . ?
C50 C45 C46 C47 -2.4(13) . . . . ?
