#------------------------------------------------------------------------------
#$Date: 2022-01-06 23:47:01 +0200 (Thu, 06 Jan 2022) $
#$Revision: 271859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061054.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_7061054
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 S Zn2, 2(B F4), 2(C3 H7 N O)'
_chemical_formula_sum            'C56 H68 B2 F8 N12 O5 S Zn2'
_chemical_formula_weight         1325.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-05
_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                 111.4350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.8019(6)
_cell_length_b                   15.1522(3)
_cell_length_c                   29.4177(6)
_cell_measurement_reflns_used    25488
_cell_measurement_temperature    146(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.47
_cell_volume                     11950.3(4)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0328
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            60678
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.066
_diffrn_reflns_theta_max         25.066
_diffrn_reflns_theta_min         2.475
_diffrn_source_type              Micro-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1092 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.8476.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5488
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.717
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         10512
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0811
_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)+(0.1054P)²+104.2883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2110
_refine_ls_wR_factor_ref         0.2181
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9187
_reflns_number_total             10512
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03012d2.cif
_cod_data_source_block           Zn2mercaptobenzoic
_cod_depositor_comments
'Adding full bibliography for 7061049--7061056.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7061054
_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   0.837
_shelx_estimated_absorpt_t_min   0.809
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All S(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N5A-C21A \\sim N5B-C21B
 with sigma of 0.02
 C22A-C21A \\sim C22B-C21B
 with sigma of 0.02
 N12-C56B \\sim N12-C56A
 with sigma of 0.02
 N12-C54A \\sim N12-C54B \\sim N12-C55B \\sim N12-C55A
 with sigma of 0.02
 N11-C51 \\sim N11-C52A \\sim N11-C52B
 with sigma of 0.02
 F6A-B2A \\sim F5A-B2A \\sim F8A-B2A \\sim F7A-B2A \\sim F8B-B2B \\sim F6B-B2B
\\sim F5B-B2B
 with sigma of 0.02
 C20-C15 \\sim C16-C15 \\sim C17-C16 \\sim C18-C17 \\sim C19B-C18 \\sim
C19A-C18 \\sim C20-C19B \\sim C20-
 C19A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C21B) = Uanis(C21A)
Uanis(C22B) = Uanis(C22A)
Uanis(C52B) = Uanis(C52A)
Uanis(B2B) = Uanis(B2A)
Uanis(F5A) = Uanis(F5B) = Uanis(F6A) = Uanis(F6B) = Uanis(F7A) = Uanis(F7B) =
Uanis(F8A) = Uanis(F8B)
Uanis(C51) = Uanis(C52B) = Uanis(C52A)
Uanis(C56A) = Uanis(C56B)
Uanis(C54A) = Uanis(C54B)
Uanis(C55A) = Uanis(C55B)
Uanis(F2) = Uanis(F4B) = Uanis(F4A)
Uanis(N4) = Uanis(N5A) = Uanis(N5B)
4. Others
 Sof(N5B)=Sof(H18A)=Sof(C19B)=Sof(H19B)=Sof(C21B)=Sof(H21C)=Sof(H21D)=
 Sof(C22B)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(F7B)=
 Sof(F8B)=Sof(B2B)=Sof(C52B)=Sof(H52D)=Sof(H52E)=Sof(H52F)=Sof(C54B)=Sof(H54D)=
 Sof(H54E)=Sof(H54F)=Sof(C55B)=Sof(H55D)=Sof(H55E)=Sof(H55F)=Sof(C56B)=
 Sof(H56B)=1-FVAR(1)
 Sof(N5A)=Sof(H18)=Sof(C19A)=Sof(H19A)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(C22A)=
 Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(F7A)=Sof(F8A)=
 Sof(B2A)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C54A)=Sof(H54A)=Sof(H54B)=
 Sof(H54C)=Sof(C55A)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C56A)=Sof(H56A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1A)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C13(H13A,H13B), C21A(H21A,H21B),
 C21B(H21C,H21D), C23(H23A,H23B), C24(H24A,H24B), C32(H32A,H32B), C34(H34A,
 H34B), C42(H42A,H42B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C16(H16), C17(H17), C18(H18), C18(H18A),
 C19A(H19A), C19B(H19B), C27(H27), C28(H28), C29(H29), C30(H30), C37(H37),
 C38(H38), C39(H39), C40(H40), C46(H46), C47(H47), C49(H49), C50(H50), C53(H53),
  C56A(H56A), C56B(H56B)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C22A(H22A,H22B,H22C), C22B(H22D,H22E,H22F), C33(H33A,
 H33B,H33C), C43(H43A,H43B,H43C), C51(H51A,H51B,H51C), C52A(H52A,H52B,H52C),
 C52B(H52D,H52E,H52F), C54A(H54A,H54B,H54C), C54B(H54D,H54E,H54F), C55A(H55A,
 H55B,H55C), C55B(H55D,H55E,H55F)
5.e Idealised tetrahedral OH refined as rotating group:
 S1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.61949(2) 0.45503(4) 0.37584(2) 0.03608(19) Uani 1 1 d . . . . .
Zn2 Zn 0.64326(2) 0.55902(4) 0.48756(2) 0.03388(19) Uani 1 1 d . . . . .
S1 S 0.42781(6) 0.91665(11) 0.28545(6) 0.0583(4) Uani 1 1 d . . . . .
H1 H 0.446213 0.965033 0.264432 0.070 Uiso 1 1 calc GR . . . .
O1 O 0.65294(13) 0.4645(2) 0.44702(13) 0.0375(8) Uani 1 1 d . . . . .
O2 O 0.57649(13) 0.5641(2) 0.36450(13) 0.0423(9) Uani 1 1 d . . . . .
O3 O 0.60006(13) 0.6401(2) 0.43449(13) 0.0390(8) Uani 1 1 d . . . . .
N1 N 0.66863(16) 0.3273(3) 0.39071(19) 0.0444(11) Uani 1 1 d . . . . .
N2 N 0.66127(15) 0.4781(3) 0.33467(16) 0.0371(9) Uani 1 1 d . . . . .
N3 N 0.71635(17) 0.4344(3) 0.30226(18) 0.0455(11) Uani 1 1 d . . . . .
N4 N 0.56808(17) 0.3595(3) 0.3465(2) 0.0525(11) Uani 1 1 d . . . . .
N5A N 0.5443(3) 0.2224(6) 0.3273(4) 0.0525(11) Uani 0.606(4) 1 d D . P A 1
N5B N 0.5475(5) 0.2135(9) 0.3529(6) 0.0525(11) Uani 0.394(4) 1 d D . P A 2
N6 N 0.69404(16) 0.4645(3) 0.54908(16) 0.0409(10) Uani 1 1 d . . . . .
N7 N 0.69708(18) 0.6419(3) 0.52887(19) 0.0519(13) Uani 1 1 d . . . . .
N8 N 0.7612(2) 0.6734(4) 0.5968(2) 0.0671(17) Uani 1 1 d . . . . .
N9 N 0.60009(16) 0.5342(3) 0.52735(16) 0.0408(10) Uani 1 1 d . . . . .
N10 N 0.58604(19) 0.4678(4) 0.58853(17) 0.0517(12) Uani 1 1 d . . . . .
C1 C 0.6814(2) 0.3907(3) 0.4716(2) 0.0463(14) Uani 1 1 d . . . . .
H1A H 0.656336 0.348710 0.475482 0.056 Uiso 1 1 calc R . . . .
C2 C 0.7043(3) 0.3430(5) 0.4429(3) 0.0663(19) Uani 1 1 d . . . . .
H2A H 0.716373 0.285390 0.458632 0.080 Uiso 1 1 calc R . . . .
H2B H 0.733493 0.376641 0.442274 0.080 Uiso 1 1 calc R . . . .
C3 C 0.6965(3) 0.3278(5) 0.3593(3) 0.0599(17) Uani 1 1 d . . . . .
H3A H 0.684358 0.279713 0.335022 0.072 Uiso 1 1 calc R . . . .
H3B H 0.732062 0.316057 0.378906 0.072 Uiso 1 1 calc R . . . .
C4 C 0.69237(19) 0.4142(4) 0.33287(19) 0.0402(12) Uani 1 1 d . . . . .
C5 C 0.66530(19) 0.5435(4) 0.3036(2) 0.0400(12) Uani 1 1 d . . . . .
C6 C 0.6402(2) 0.6244(4) 0.2903(2) 0.0437(12) Uani 1 1 d . . . . .
H6 H 0.615479 0.642302 0.302599 0.052 Uiso 1 1 calc R . . . .
C7 C 0.6535(2) 0.6774(4) 0.2579(2) 0.0506(14) Uani 1 1 d . . . . .
H7 H 0.637695 0.733073 0.248657 0.061 Uiso 1 1 calc R . . . .
C8 C 0.6890(2) 0.6510(4) 0.2389(2) 0.0517(14) Uani 1 1 d . . . . .
H8 H 0.697222 0.689562 0.217517 0.062 Uiso 1 1 calc R . . . .
C9 C 0.7128(2) 0.5696(4) 0.2505(2) 0.0490(14) Uani 1 1 d . . . . .
H9 H 0.736090 0.550587 0.236613 0.059 Uiso 1 1 calc R . . . .
C10 C 0.70072(19) 0.5175(4) 0.2834(2) 0.0427(12) Uani 1 1 d . . . . .
C11 C 0.7532(3) 0.3807(5) 0.2911(3) 0.0662(19) Uani 1 1 d . . . . .
H11A H 0.748607 0.388724 0.256289 0.079 Uiso 1 1 calc R . . . .
H11B H 0.747556 0.317612 0.296164 0.079 Uiso 1 1 calc R . . . .
C12 C 0.8056(3) 0.4053(7) 0.3225(3) 0.087(3) Uani 1 1 d . . . . .
H12A H 0.829085 0.373179 0.311480 0.131 Uiso 1 1 calc GR . . . .
H12B H 0.811629 0.389917 0.356538 0.131 Uiso 1 1 calc GR . . . .
H12C H 0.810272 0.468949 0.319986 0.131 Uiso 1 1 calc GR . . . .
C13 C 0.6373(3) 0.2513(5) 0.3896(3) 0.072(2) Uani 1 1 d . . . . .
H13A H 0.638976 0.236842 0.422925 0.086 Uiso 1 1 calc R . . . .
H13B H 0.648667 0.199286 0.376055 0.086 Uiso 1 1 calc R . . . .
C14 C 0.5837(2) 0.2762(4) 0.3568(4) 0.080(3) Uani 1 1 d . . . . .
C15 C 0.5165(2) 0.3537(4) 0.3213(2) 0.0516(15) Uani 1 1 d D . . . .
C16 C 0.4816(2) 0.4198(5) 0.3026(2) 0.0539(15) Uani 1 1 d D . . . .
H16 H 0.491219 0.480099 0.305046 0.065 Uiso 1 1 calc R . . . .
C17 C 0.4320(2) 0.3948(6) 0.2800(3) 0.075(2) Uani 1 1 d D . . . .
H17 H 0.407219 0.438747 0.266794 0.090 Uiso 1 1 calc R . . . .
C18 C 0.4181(3) 0.3064(6) 0.2765(3) 0.091(3) Uani 1 1 d D . . . .
H18 H 0.384736 0.290952 0.257235 0.109 Uiso 0.606(4) 1 calc R . P A 1
H18A H 0.384465 0.290082 0.269965 0.109 Uiso 0.394(4) 1 calc R . P A 2
C19A C 0.4514(4) 0.2400(9) 0.3001(7) 0.075(7) Uani 0.606(4) 1 d D . P A 1
H19A H 0.441244 0.182385 0.305133 0.090 Uiso 0.606(4) 1 calc R . P A 1
C19B C 0.4544(5) 0.2428(15) 0.2826(10) 0.076(11) Uani 0.394(4) 1 d D . P A 2
H19B H 0.447804 0.187916 0.265846 0.091 Uiso 0.394(4) 1 calc R . P A 2
C20 C 0.5018(2) 0.2665(5) 0.3159(4) 0.083(3) Uani 1 1 d D . . . .
C21A C 0.5473(6) 0.1219(16) 0.3196(8) 0.122(7) Uani 0.606(4) 1 d D . P A 1
H21A H 0.517471 0.097668 0.293425 0.146 Uiso 0.606(4) 1 calc R . P A 1
H21B H 0.578189 0.103425 0.314874 0.146 Uiso 0.606(4) 1 calc R . P A 1
C21B C 0.5521(18) 0.111(2) 0.3580(14) 0.122(7) Uani 0.394(4) 1 d D . P A 2
H21C H 0.584556 0.097506 0.384190 0.146 Uiso 0.394(4) 1 calc R . P A 2
H21D H 0.525854 0.090155 0.369825 0.146 Uiso 0.394(4) 1 calc R . P A 2
C22A C 0.5480(10) 0.1058(12) 0.3666(8) 0.105(6) Uani 0.606(4) 1 d D . P A 1
H22A H 0.577926 0.132471 0.390661 0.158 Uiso 0.606(4) 1 calc GR . P A 1
H22B H 0.548395 0.041966 0.372222 0.158 Uiso 0.606(4) 1 calc GR . P A 1
H22C H 0.518241 0.131582 0.370012 0.158 Uiso 0.606(4) 1 calc GR . P A 1
C22B C 0.5489(10) 0.0578(15) 0.3180(12) 0.105(6) Uani 0.394(4) 1 d D . P A 2
H22D H 0.515023 0.060953 0.293483 0.158 Uiso 0.394(4) 1 calc GR . P A 2
H22E H 0.556779 -0.003417 0.328721 0.158 Uiso 0.394(4) 1 calc GR . P A 2
H22F H 0.572708 0.079051 0.303690 0.158 Uiso 0.394(4) 1 calc GR . P A 2
C23 C 0.7158(3) 0.4105(5) 0.5229(3) 0.0668(19) Uani 1 1 d . . . . .
H23A H 0.726453 0.354127 0.540712 0.080 Uiso 1 1 calc R . . . .
H23B H 0.745995 0.440188 0.521793 0.080 Uiso 1 1 calc R . . . .
C24 C 0.7306(3) 0.5194(5) 0.5881(3) 0.071(2) Uani 1 1 d . . . . .
H24A H 0.721697 0.519718 0.617572 0.085 Uiso 1 1 calc R . . . .
H24B H 0.764507 0.494010 0.597156 0.085 Uiso 1 1 calc R . . . .
C25 C 0.7301(2) 0.6110(4) 0.5700(2) 0.0608(18) Uani 1 1 d . . . . .
C26 C 0.7064(2) 0.7323(4) 0.5300(2) 0.0483(14) Uani 1 1 d . . . . .
C27 C 0.6816(2) 0.7986(4) 0.4980(2) 0.0543(15) Uani 1 1 d . . . . .
H27 H 0.653954 0.786245 0.468970 0.065 Uiso 1 1 calc R . . . .
C28 C 0.6988(3) 0.8832(4) 0.5102(3) 0.0681(19) Uani 1 1 d . . . . .
H28 H 0.682734 0.930107 0.488784 0.082 Uiso 1 1 calc R . . . .
C29 C 0.7391(3) 0.9023(5) 0.5528(3) 0.077(2) Uani 1 1 d . . . . .
H29 H 0.748955 0.961996 0.560314 0.092 Uiso 1 1 calc R . . . .
C30 C 0.7647(3) 0.8374(5) 0.5842(3) 0.077(2) Uani 1 1 d . . . . .
H30 H 0.793128 0.850085 0.612518 0.093 Uiso 1 1 calc R . . . .
C31 C 0.7468(3) 0.7514(5) 0.5726(2) 0.0598(17) Uani 1 1 d . . . . .
C32 C 0.8019(3) 0.6608(6) 0.6445(3) 0.079(3) Uani 1 1 d . . . . .
H32A H 0.794892 0.607737 0.660663 0.095 Uiso 1 1 calc R . . . .
H32B H 0.803334 0.712340 0.665679 0.095 Uiso 1 1 calc R . . . .
C33 C 0.8516(3) 0.6499(7) 0.6386(3) 0.097(3) Uani 1 1 d . . . . .
H33A H 0.850666 0.597344 0.618891 0.145 Uiso 1 1 calc GR . . . .
H33B H 0.878048 0.643210 0.670861 0.145 Uiso 1 1 calc GR . . . .
H33C H 0.858380 0.702066 0.622362 0.145 Uiso 1 1 calc GR . . . .
C34 C 0.6629(3) 0.4216(5) 0.5715(3) 0.0633(18) Uani 1 1 d . . . . .
H34A H 0.681555 0.415021 0.607029 0.076 Uiso 1 1 calc R . . . .
H34B H 0.653417 0.362049 0.557330 0.076 Uiso 1 1 calc R . . . .
C35 C 0.6166(2) 0.4760(4) 0.5630(2) 0.0470(13) Uani 1 1 d . . . . .
C36 C 0.5556(2) 0.5669(4) 0.52962(19) 0.0423(12) Uani 1 1 d . . . . .
C37 C 0.5235(2) 0.6321(4) 0.5016(2) 0.0468(13) Uani 1 1 d . . . . .
H37 H 0.529547 0.661387 0.475734 0.056 Uiso 1 1 calc R . . . .
C38 C 0.4817(2) 0.6522(5) 0.5136(2) 0.0548(15) Uani 1 1 d . . . . .
H38 H 0.458886 0.696137 0.495559 0.066 Uiso 1 1 calc R . . . .
C39 C 0.4733(2) 0.6087(5) 0.5517(2) 0.0582(16) Uani 1 1 d . . . . .
H39 H 0.444823 0.624508 0.558937 0.070 Uiso 1 1 calc R . . . .
C40 C 0.5043(2) 0.5443(5) 0.5791(2) 0.0561(16) Uani 1 1 d . . . . .
H40 H 0.497584 0.514257 0.604345 0.067 Uiso 1 1 calc R . . . .
C41 C 0.5462(2) 0.5253(4) 0.5680(2) 0.0477(13) Uani 1 1 d . . . . .
C42 C 0.5946(3) 0.4106(6) 0.6315(2) 0.068(2) Uani 1 1 d . . . . .
H42A H 0.571746 0.429087 0.647998 0.082 Uiso 1 1 calc R . . . .
H42B H 0.629146 0.419541 0.654718 0.082 Uiso 1 1 calc R . . . .
C43 C 0.5868(3) 0.3141(5) 0.6195(3) 0.071(2) Uani 1 1 d . . . . .
H43A H 0.552491 0.304301 0.596843 0.107 Uiso 1 1 calc GR . . . .
H43B H 0.592609 0.280429 0.649557 0.107 Uiso 1 1 calc GR . . . .
H43C H 0.610148 0.294445 0.604338 0.107 Uiso 1 1 calc GR . . . .
C44 C 0.57464(17) 0.6298(3) 0.38955(18) 0.0336(10) Uani 1 1 d . . . . .
C45 C 0.53943(18) 0.7024(3) 0.36460(18) 0.0340(10) Uani 1 1 d . . . . .
C46 C 0.50853(19) 0.6942(4) 0.31597(19) 0.0415(12) Uani 1 1 d . . . . .
H46 H 0.510257 0.642364 0.298447 0.050 Uiso 1 1 calc R . . . .
C47 C 0.4751(2) 0.7605(4) 0.29252(19) 0.0437(13) Uani 1 1 d . . . . .
H47 H 0.454426 0.754109 0.259116 0.052 Uiso 1 1 calc R . . . .
C48 C 0.47187(19) 0.8361(4) 0.3177(2) 0.0416(12) Uani 1 1 d . . . . .
C49 C 0.5030(2) 0.8449(4) 0.3665(2) 0.0446(13) Uani 1 1 d . . . . .
H49 H 0.501486 0.896694 0.384087 0.054 Uiso 1 1 calc R . . . .
C50 C 0.5358(2) 0.7784(4) 0.3892(2) 0.0426(12) Uani 1 1 d . . . . .
H50 H 0.556500 0.784824 0.422607 0.051 Uiso 1 1 calc R . . . .
F1 F 0.2696(3) 0.1367(4) 0.1763(3) 0.120(2) Uani 1 1 d . . . . .
F2 F 0.3315(2) 0.0756(4) 0.1614(2) 0.1090(16) Uani 1 1 d . . . . .
F3 F 0.3052(2) 0.0166(3) 0.2169(2) 0.0892(15) Uani 1 1 d . . . . .
F4A F 0.3525(4) 0.1390(8) 0.2302(3) 0.1090(16) Uani 0.606(4) 1 d . . P A 1
F4B F 0.3232(6) 0.1645(12) 0.2320(5) 0.1090(16) Uani 0.394(4) 1 d . . P A 2
B1 B 0.3149(3) 0.0932(5) 0.1992(3) 0.0612(19) Uani 1 1 d . . . . .
F5A F 0.6444(4) 0.0851(7) 0.5483(4) 0.1096(14) Uani 0.606(4) 1 d D . P A 1
F5B F 0.6756(6) 0.0834(10) 0.5583(6) 0.1096(14) Uani 0.394(4) 1 d D . P A 2
F6A F 0.6138(3) 0.2053(6) 0.4985(4) 0.1096(14) Uani 0.606(4) 1 d D . P A 1
F6B F 0.6118(5) 0.1650(10) 0.5407(6) 0.1096(14) Uani 0.394(4) 1 d D . P A 2
F7A F 0.6786(4) 0.1408(7) 0.4973(4) 0.1096(14) Uani 0.606(4) 1 d D . P A 1
F7B F 0.6595(6) 0.1010(11) 0.4835(7) 0.1096(14) Uani 0.394(4) 1 d . . P A 2
F8A F 0.6872(4) 0.2140(8) 0.5527(4) 0.1096(14) Uani 0.606(4) 1 d D . P A 1
F8B F 0.6838(7) 0.2119(12) 0.5757(7) 0.1096(14) Uani 0.394(4) 1 d D . P A 2
B2A B 0.6525(5) 0.1557(9) 0.5245(6) 0.089(4) Uani 0.606(4) 1 d D . P A 1
B2B B 0.6572(7) 0.1612(13) 0.5362(11) 0.089(4) Uani 0.394(4) 1 d D . P A 2
O4 O 0.5484(3) -0.0274(5) 0.6104(3) 0.100(2) Uani 1 1 d . . . . .
N11 N 0.5475(3) -0.0658(6) 0.5357(3) 0.104(3) Uani 1 1 d D . . . .
C51 C 0.5704(6) -0.0592(11) 0.4991(6) 0.170(6) Uani 1 1 d D . . . .
H51A H 0.571307 -0.117652 0.485283 0.254 Uiso 1 1 calc GR . . . .
H51B H 0.604421 -0.036409 0.514381 0.254 Uiso 1 1 calc GR . . . .
H51C H 0.550768 -0.018927 0.473107 0.254 Uiso 1 1 calc GR . . . .
C52A C 0.5032(11) -0.121(2) 0.5276(15) 0.170(6) Uani 0.606(4) 1 d D . P A 1
H52A H 0.476800 -0.103540 0.496962 0.254 Uiso 0.606(4) 1 calc GR . P A 1
H52B H 0.491537 -0.112689 0.554741 0.254 Uiso 0.606(4) 1 calc GR . P A 1
H52C H 0.511801 -0.182989 0.525835 0.254 Uiso 0.606(4) 1 calc GR . P A 1
C52B C 0.5138(17) -0.139(3) 0.518(2) 0.170(6) Uani 0.394(4) 1 d D . P A 2
H52D H 0.496484 -0.134200 0.482896 0.254 Uiso 0.394(4) 1 calc GR . P A 2
H52E H 0.489374 -0.138804 0.534313 0.254 Uiso 0.394(4) 1 calc GR . P A 2
H52F H 0.532753 -0.194522 0.525898 0.254 Uiso 0.394(4) 1 calc GR . P A 2
C53 C 0.5651(3) -0.0215(6) 0.5782(4) 0.086(3) Uani 1 1 d . . . . .
H53 H 0.592551 0.017119 0.583298 0.104 Uiso 1 1 calc R . . . .
O5 O 0.6852(3) 0.6078(5) 0.6659(3) 0.122(3) Uani 1 1 d . . . . .
N12 N 0.6585(3) 0.7477(5) 0.6449(2) 0.092(2) Uani 1 1 d D . . . .
C54A C 0.6708(7) 0.8421(10) 0.6514(7) 0.113(5) Uani 0.606(4) 1 d D . P A 1
H54A H 0.649447 0.871062 0.666270 0.169 Uiso 0.606(4) 1 calc GR . P A 1
H54B H 0.665261 0.868869 0.619484 0.169 Uiso 0.606(4) 1 calc GR . P A 1
H54C H 0.705839 0.849233 0.672597 0.169 Uiso 0.606(4) 1 calc GR . P A 1
C54B C 0.7004(9) 0.782(2) 0.6821(9) 0.113(5) Uani 0.394(4) 1 d D . P A 2
H54D H 0.725562 0.798428 0.668526 0.169 Uiso 0.394(4) 1 calc GR . P A 2
H54E H 0.714256 0.736486 0.707322 0.169 Uiso 0.394(4) 1 calc GR . P A 2
H54F H 0.690809 0.833496 0.696466 0.169 Uiso 0.394(4) 1 calc GR . P A 2
C55A C 0.6157(8) 0.7305(17) 0.6032(7) 0.141(7) Uani 0.606(4) 1 d D . P A 1
H55A H 0.586348 0.755973 0.607694 0.212 Uiso 0.606(4) 1 calc GR . P A 1
H55B H 0.611229 0.666635 0.598490 0.212 Uiso 0.606(4) 1 calc GR . P A 1
H55C H 0.619673 0.757073 0.574488 0.212 Uiso 0.606(4) 1 calc GR . P A 1
C55B C 0.6118(10) 0.792(2) 0.6216(12) 0.141(7) Uani 0.394(4) 1 d D . P A 2
H55D H 0.607560 0.837283 0.643451 0.212 Uiso 0.394(4) 1 calc GR . P A 2
H55E H 0.584565 0.749027 0.613921 0.212 Uiso 0.394(4) 1 calc GR . P A 2
H55F H 0.611436 0.819615 0.591320 0.212 Uiso 0.394(4) 1 calc GR . P A 2
C56A C 0.6944(6) 0.6930(12) 0.6701(6) 0.102(4) Uani 0.606(4) 1 d D . P A 1
H56A H 0.726106 0.714578 0.690659 0.123 Uiso 0.606(4) 1 calc R . P A 1
C56B C 0.6507(9) 0.6578(13) 0.6452(10) 0.102(4) Uani 0.394(4) 1 d D . P A 2
H56B H 0.618195 0.634632 0.628962 0.123 Uiso 0.394(4) 1 calc R . 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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 98.54(14) . . ?
O1 Zn1 N1 80.44(16) . . ?
O1 Zn1 N2 117.23(16) . . ?
O1 Zn1 N4 120.3(2) . . ?
O2 Zn1 N1 178.44(17) . . ?
O2 Zn1 N2 102.84(17) . . ?
O2 Zn1 N4 101.91(18) . . ?
N2 Zn1 N1 78.69(17) . . ?
N4 Zn1 N1 77.68(18) . . ?
N4 Zn1 N2 111.74(19) . . ?
O1 Zn2 O3 99.18(14) . . ?
O1 Zn2 N6 80.54(15) . . ?
O1 Zn2 N7 125.1(2) . . ?
O1 Zn2 N9 118.15(17) . . ?
O3 Zn2 N6 179.55(17) . . ?
O3 Zn2 N7 101.98(17) . . ?
O3 Zn2 N9 102.97(16) . . ?
N7 Zn2 N6 77.91(17) . . ?
N7 Zn2 N9 105.4(2) . . ?
N9 Zn2 N6 77.48(17) . . ?
C48 S1 H1 109.5 . . ?
Zn2 O1 Zn1 125.62(17) . . ?
C1 O1 Zn1 116.9(3) . . ?
C1 O1 Zn2 116.9(3) . . ?
C44 O2 Zn1 135.2(3) . . ?
C44 O3 Zn2 133.7(3) . . ?
C2 N1 Zn1 101.4(3) . . ?
C3 N1 Zn1 108.6(4) . . ?
C3 N1 C2 108.7(5) . . ?
C3 N1 C13 118.6(6) . . ?
C13 N1 Zn1 108.8(4) . . ?
C13 N1 C2 109.3(6) . . ?
C4 N2 Zn1 116.9(4) . . ?
C4 N2 C5 105.9(4) . . ?
C5 N2 Zn1 137.0(3) . . ?
C4 N3 C10 107.6(4) . . ?
C4 N3 C11 127.6(5) . . ?
C10 N3 C11 124.8(5) . . ?
C14 N4 Zn1 116.5(4) . . ?
C14 N4 C15 105.3(5) . . ?
C15 N4 Zn1 137.7(4) . . ?
C14 N5A C21A 125.7(10) . . ?
C20 N5A C14 109.0(7) . . ?
C20 N5A C21A 123.7(9) . . ?
C14 N5B C20 97.0(10) . . ?
C14 N5B C21B 130(2) . . ?
C21B N5B C20 126(2) . . ?
C23 N6 Zn2 102.0(4) . . ?
C23 N6 C24 114.3(6) . . ?
C23 N6 C34 117.4(6) . . ?
C24 N6 Zn2 108.5(3) . . ?
C34 N6 Zn2 108.0(3) . . ?
C34 N6 C24 106.3(6) . . ?
C25 N7 Zn2 118.0(4) . . ?
C25 N7 C26 104.9(5) . . ?
C26 N7 Zn2 136.4(4) . . ?
C25 N8 C31 107.1(5) . . ?
C25 N8 C32 126.4(6) . . ?
C31 N8 C32 126.4(6) . . ?
C35 N9 Zn2 117.6(4) . . ?
C35 N9 C36 105.6(5) . . ?
C36 N9 Zn2 136.6(4) . . ?
C35 N10 C41 107.5(5) . . ?
C35 N10 C42 126.1(5) . . ?
C41 N10 C42 126.3(5) . . ?
O1 C1 H1A 104.6 . . ?
O1 C1 C2 113.5(5) . . ?
O1 C1 C23 113.6(5) . . ?
C2 C1 H1A 104.6 . . ?
C2 C1 C23 114.5(5) . . ?
C23 C1 H1A 104.6 . . ?
N1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C1 C2 N1 112.7(5) . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 H3A 109.1 . . ?
N1 C3 H3B 109.1 . . ?
N1 C3 C4 112.4(5) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
N2 C4 N3 112.1(5) . . ?
N2 C4 C3 122.6(5) . . ?
N3 C4 C3 125.2(5) . . ?
N2 C5 C6 130.7(5) . . ?
N2 C5 C10 109.1(5) . . ?
C6 C5 C10 120.2(5) . . ?
C5 C6 H6 121.6 . . ?
C7 C6 C5 116.8(5) . . ?
C7 C6 H6 121.6 . . ?
C6 C7 H7 119.0 . . ?
C8 C7 C6 122.1(6) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.6(6) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 121.6 . . ?
C10 C9 C8 116.7(6) . . ?
C10 C9 H9 121.6 . . ?
N3 C10 C5 105.3(5) . . ?
N3 C10 C9 132.1(5) . . ?
C9 C10 C5 122.6(5) . . ?
N3 C11 H11A 109.3 . . ?
N3 C11 H11B 109.3 . . ?
N3 C11 C12 111.8(6) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
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 C13 H13A 110.3 . . ?
N1 C13 H13B 110.3 . . ?
N1 C13 C14 107.0(6) . . ?
H13A C13 H13B 108.6 . . ?
C14 C13 H13A 110.3 . . ?
C14 C13 H13B 110.3 . . ?
N4 C14 N5A 106.1(7) . . ?
N4 C14 N5B 116.7(8) . . ?
N4 C14 C13 123.4(6) . . ?
N5A C14 C13 130.0(7) . . ?
N5B C14 C13 116.0(9) . . ?
C16 C15 N4 129.9(6) . . ?
C20 C15 N4 110.1(5) . . ?
C20 C15 C16 120.0(6) . . ?
C15 C16 H16 121.2 . . ?
C15 C16 C17 117.6(6) . . ?
C17 C16 H16 121.2 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(7) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 118.9 . . ?
C17 C18 H18A 120.7 . . ?
C19A C18 C17 122.2(8) . . ?
C19A C18 H18 118.9 . . ?
C19B C18 C17 118.6(12) . . ?
C19B C18 H18A 120.7 . . ?
C18 C19A H19A 123.3 . . ?
C18 C19A C20 113.5(11) . . ?
C20 C19A H19A 123.3 . . ?
C18 C19B H19B 123.0 . . ?
C18 C19B C20 114.0(13) . . ?
C20 C19B H19B 123.0 . . ?
N5A C20 C15 103.7(6) . . ?
N5A C20 C19A 133.1(9) . . ?
C15 C20 N5B 105.2(7) . . ?
C15 C20 C19A 123.1(8) . . ?
C15 C20 C19B 120.3(12) . . ?
C19B C20 N5B 134.5(12) . . ?
N5A C21A H21A 113.6 . . ?
N5A C21A H21B 113.6 . . ?
H21A C21A H21B 110.8 . . ?
C22A C21A N5A 90.5(15) . . ?
C22A C21A H21A 113.6 . . ?
C22A C21A H21B 113.6 . . ?
N5B C21B H21C 107.1 . . ?
N5B C21B H21D 107.1 . . ?
H21C C21B H21D 106.8 . . ?
C22B C21B N5B 121(2) . . ?
C22B C21B H21C 107.1 . . ?
C22B C21B H21D 107.1 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
N6 C23 C1 113.6(5) . . ?
N6 C23 H23A 108.8 . . ?
N6 C23 H23B 108.8 . . ?
C1 C23 H23A 108.8 . . ?
C1 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
N6 C24 H24A 109.8 . . ?
N6 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 N6 109.4(5) . . ?
C25 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
N7 C25 N8 113.0(6) . . ?
N7 C25 C24 124.7(6) . . ?
N8 C25 C24 122.0(6) . . ?
N7 C26 C31 108.4(5) . . ?
C27 C26 N7 130.6(5) . . ?
C27 C26 C31 120.9(6) . . ?
C26 C27 H27 121.5 . . ?
C28 C27 C26 117.0(6) . . ?
C28 C27 H27 121.5 . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 122.0(7) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.7(6) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 H30 121.7 . . ?
C29 C30 C31 116.5(6) . . ?
C31 C30 H30 121.7 . . ?
N8 C31 C26 106.4(5) . . ?
N8 C31 C30 131.8(6) . . ?
C26 C31 C30 121.7(6) . . ?
N8 C32 H32A 109.4 . . ?
N8 C32 H32B 109.4 . . ?
N8 C32 C33 111.1(7) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
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 . . ?
N6 C34 H34A 109.7 . . ?
N6 C34 H34B 109.7 . . ?
N6 C34 C35 109.7(5) . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
N9 C35 N10 112.6(5) . . ?
N9 C35 C34 122.5(5) . . ?
N10 C35 C34 124.9(5) . . ?
N9 C36 C37 130.0(5) . . ?
N9 C36 C41 109.2(5) . . ?
C37 C36 C41 120.7(5) . . ?
C36 C37 H37 121.7 . . ?
C36 C37 C38 116.6(6) . . ?
C38 C37 H37 121.7 . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.1(6) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 118.6 . . ?
C40 C39 C38 122.8(6) . . ?
C40 C39 H39 118.6 . . ?
C39 C40 H40 121.8 . . ?
C39 C40 C41 116.5(6) . . ?
C41 C40 H40 121.8 . . ?
N10 C41 C36 105.1(5) . . ?
N10 C41 C40 132.6(6) . . ?
C40 C41 C36 122.3(6) . . ?
N10 C42 H42A 108.7 . . ?
N10 C42 H42B 108.7 . . ?
N10 C42 C43 114.0(6) . . ?
H42A C42 H42B 107.6 . . ?
C43 C42 H42A 108.7 . . ?
C43 C42 H42B 108.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O2 C44 O3 125.5(4) . . ?
O2 C44 C45 117.6(4) . . ?
O3 C44 C45 116.9(4) . . ?
C46 C45 C44 120.3(5) . . ?
C50 C45 C44 121.5(4) . . ?
C50 C45 C46 118.1(5) . . ?
C45 C46 H46 119.5 . . ?
C45 C46 C47 120.9(5) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.2(5) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 S1 117.3(4) . . ?
C47 C48 C49 119.1(5) . . ?
C49 C48 S1 123.6(4) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0(5) . . ?
C50 C49 H49 120.0 . . ?
C45 C50 H50 119.2 . . ?
C49 C50 C45 121.7(5) . . ?
C49 C50 H50 119.2 . . ?
F1 B1 F4B 82.1(9) . . ?
F2 B1 F1 103.9(7) . . ?
F2 B1 F4B 132.4(8) . . ?
F3 B1 F1 107.8(6) . . ?
F3 B1 F2 109.0(7) . . ?
F3 B1 F4B 113.8(9) . . ?
F4A B1 F1 118.0(9) . . ?
F4A B1 F2 102.5(7) . . ?
F4A B1 F3 114.7(8) . . ?
F5A B2A F8A 115.2(13) . . ?
F6A B2A F5A 118.8(12) . . ?
F6A B2A F8A 105.0(11) . . ?
F7A B2A F5A 115.4(12) . . ?
F7A B2A F6A 107.2(12) . . ?
F7A B2A F8A 91.4(11) . . ?
F5B B2B F6B 102.2(18) . . ?
F5B B2B F7B 80.9(13) . . ?
F5B B2B F8B 94.6(19) . . ?
F6B B2B F7B 116.1(17) . . ?
F6B B2B F8B 98.8(19) . . ?
F8B B2B F7B 145.0(17) . . ?
C51 N11 C52A 121.4(15) . . ?
C52B N11 C51 103(2) . . ?
C53 N11 C51 122.2(10) . . ?
C53 N11 C52A 116.4(15) . . ?
C53 N11 C52B 134(2) . . ?
N11 C51 H51A 109.5 . . ?
N11 C51 H51B 109.5 . . ?
N11 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N11 C52A H52A 109.5 . . ?
N11 C52A H52B 109.5 . . ?
N11 C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N11 C52B H52D 109.5 . . ?
N11 C52B H52E 109.5 . . ?
N11 C52B H52F 109.5 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
O4 C53 N11 124.5(10) . . ?
O4 C53 H53 117.7 . . ?
N11 C53 H53 117.7 . . ?
C54B N12 C55B 127(2) . . ?
C55A N12 C54A 112.6(14) . . ?
C56A N12 C54A 115.9(12) . . ?
C56A N12 C55A 128.9(14) . . ?
C56B N12 C54B 117.0(17) . . ?
C56B N12 C55B 110(2) . . ?
N12 C54A H54A 109.5 . . ?
N12 C54A H54B 109.5 . . ?
N12 C54A H54C 109.5 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
N12 C54B H54D 109.5 . . ?
N12 C54B H54E 109.5 . . ?
N12 C54B H54F 109.5 . . ?
H54D C54B H54E 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
N12 C55A H55A 109.5 . . ?
N12 C55A H55B 109.5 . . ?
N12 C55A H55C 109.5 . . ?
H55A C55A H55B 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
N12 C55B H55D 109.5 . . ?
N12 C55B H55E 109.5 . . ?
N12 C55B H55F 109.5 . . ?
H55D C55B H55E 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
O5 C56A N12 118.3(13) . . ?
O5 C56A H56A 120.9 . . ?
N12 C56A H56A 120.9 . . ?
O5 C56B N12 120.8(19) . . ?
O5 C56B H56B 119.6 . . ?
N12 C56B H56B 119.6 . . ?
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 1.964(4) . ?
Zn1 O2 2.019(3) . ?
Zn1 N1 2.342(4) . ?
Zn1 N2 2.026(4) . ?
Zn1 N4 2.024(5) . ?
Zn2 O1 1.948(4) . ?
Zn2 O3 2.019(3) . ?
Zn2 N6 2.352(4) . ?
Zn2 N7 2.019(5) . ?
Zn2 N9 2.030(5) . ?
S1 H1 1.2000 . ?
S1 C48 1.766(5) . ?
O1 C1 1.420(6) . ?
O2 C44 1.251(6) . ?
O3 C44 1.265(6) . ?
N1 C2 1.522(8) . ?
N1 C3 1.430(8) . ?
N1 C13 1.455(8) . ?
N2 C4 1.333(7) . ?
N2 C5 1.380(7) . ?
N3 C4 1.355(7) . ?
N3 C10 1.383(8) . ?
N3 C11 1.467(7) . ?
N4 C14 1.337(9) . ?
N4 C15 1.400(7) . ?
N5A C14 1.409(11) . ?
N5A C20 1.326(11) . ?
N5A C21A 1.55(2) . ?
N5B C14 1.382(15) . ?
N5B C20 1.586(18) . ?
N5B C21B 1.57(3) . ?
N6 C23 1.418(8) . ?
N6 C24 1.496(8) . ?
N6 C34 1.448(8) . ?
N7 C25 1.321(8) . ?
N7 C26 1.394(7) . ?
N8 C25 1.342(8) . ?
N8 C31 1.363(9) . ?
N8 C32 1.477(8) . ?
N9 C35 1.319(7) . ?
N9 C36 1.397(7) . ?
N10 C35 1.355(8) . ?
N10 C41 1.389(8) . ?
N10 C42 1.477(8) . ?
C1 H1A 1.0000 . ?
C1 C2 1.440(9) . ?
C1 C23 1.501(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.505(8) . ?
C5 C6 1.404(8) . ?
C5 C10 1.413(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.400(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.501(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.540(10) . ?
C15 C16 1.382(8) . ?
C15 C20 1.379(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(10) . ?
C18 H18 0.9500 . ?
C18 H18A 0.9500 . ?
C18 C19A 1.388(13) . ?
C18 C19B 1.384(14) . ?
C19A H19A 0.9500 . ?
C19A C20 1.410(12) . ?
C19B H19B 0.9500 . ?
C19B C20 1.405(14) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.40(2) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.40(2) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.486(9) . ?
C26 C27 1.384(8) . ?
C26 C31 1.394(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.366(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.515(13) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.508(8) . ?
C36 C37 1.400(8) . ?
C36 C41 1.403(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.405(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.395(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.369(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.502(11) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.494(7) . ?
C45 C46 1.387(7) . ?
C45 C50 1.384(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.389(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.386(8) . ?
C48 C49 1.392(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.376(7) . ?
C50 H50 0.9500 . ?
F1 B1 1.395(10) . ?
F2 B1 1.387(10) . ?
F3 B1 1.343(9) . ?
F4A B1 1.329(12) . ?
F4B B1 1.409(17) . ?
F5A B2A 1.344(12) . ?
F5B B2B 1.358(16) . ?
F6A B2A 1.328(12) . ?
F6B B2B 1.363(16) . ?
F7A B2A 1.304(14) . ?
F7B B2B 1.82(3) . ?
F8A B2A 1.365(12) . ?
F8B B2B 1.372(16) . ?
O4 C53 1.213(11) . ?
N11 C51 1.456(14) . ?
N11 C52A 1.469(16) . ?
N11 C52B 1.441(18) . ?
N11 C53 1.343(11) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53 H53 0.9500 . ?
O5 C56A 1.314(19) . ?
O5 C56B 1.22(2) . ?
N12 C54A 1.468(14) . ?
N12 C54B 1.396(16) . ?
N12 C55A 1.411(14) . ?
N12 C55B 1.433(17) . ?
N12 C56A 1.321(15) . ?
N12 C56B 1.382(19) . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56A H56A 0.9500 . ?
C56B H56B 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 C1 C2 32.2(6) . . . . ?
Zn1 O1 C1 C23 165.4(4) . . . . ?
Zn1 O2 C44 O3 -6.8(8) . . . . ?
Zn1 O2 C44 C45 173.4(3) . . . . ?
Zn1 N1 C2 C1 33.3(6) . . . . ?
Zn1 N1 C3 C4 9.0(7) . . . . ?
Zn1 N1 C13 C14 26.0(7) . . . . ?
Zn1 N2 C4 N3 176.5(3) . . . . ?
Zn1 N2 C4 C3 0.8(7) . . . . ?
Zn1 N2 C5 C6 2.3(9) . . . . ?
Zn1 N2 C5 C10 -176.5(4) . . . . ?
Zn1 N4 C14 N5A -171.7(6) . . . . ?
Zn1 N4 C14 N5B 157.3(9) . . . . ?
Zn1 N4 C14 C13 0.6(11) . . . . ?
Zn1 N4 C15 C16 7.8(11) . . . . ?
Zn1 N4 C15 C20 -172.5(6) . . . . ?
Zn2 O1 C1 C2 -155.8(5) . . . . ?
Zn2 O1 C1 C23 -22.6(7) . . . . ?
Zn2 O3 C44 O2 -11.6(8) . . . . ?
Zn2 O3 C44 C45 168.2(3) . . . . ?
Zn2 N6 C23 C1 -35.3(7) . . . . ?
Zn2 N6 C24 C25 -12.6(7) . . . . ?
Zn2 N6 C34 C35 -22.4(7) . . . . ?
Zn2 N7 C25 N8 -174.0(5) . . . . ?
Zn2 N7 C25 C24 0.0(11) . . . . ?
Zn2 N7 C26 C27 -6.5(12) . . . . ?
Zn2 N7 C26 C31 171.1(5) . . . . ?
Zn2 N9 C35 N10 177.0(4) . . . . ?
Zn2 N9 C35 C34 -6.4(8) . . . . ?
Zn2 N9 C36 C37 1.6(10) . . . . ?
Zn2 N9 C36 C41 -176.2(4) . . . . ?
S1 C48 C49 C50 179.0(4) . . . . ?
O1 C1 C2 N1 -45.2(8) . . . . ?
O1 C1 C23 N6 41.7(8) . . . . ?
O2 C44 C45 C46 2.9(7) . . . . ?
O2 C44 C45 C50 -178.5(5) . . . . ?
O3 C44 C45 C46 -176.9(5) . . . . ?
O3 C44 C45 C50 1.7(7) . . . . ?
N1 C3 C4 N2 -7.5(9) . . . . ?
N1 C3 C4 N3 177.4(5) . . . . ?
N1 C13 C14 N4 -20.2(12) . . . . ?
N1 C13 C14 N5A 150.2(10) . . . . ?
N1 C13 C14 N5B -177.0(9) . . . . ?
N2 C5 C6 C7 179.1(5) . . . . ?
N2 C5 C10 N3 1.5(6) . . . . ?
N2 C5 C10 C9 179.8(5) . . . . ?
N4 C15 C16 C17 -178.3(7) . . . . ?
N4 C15 C20 N5A -13.6(10) . . . . ?
N4 C15 C20 N5B 14.7(10) . . . . ?
N4 C15 C20 C19A 168.1(12) . . . . ?
N4 C15 C20 C19B -165.4(16) . . . . ?
N6 C24 C25 N7 9.7(11) . . . . ?
N6 C24 C25 N8 -176.8(7) . . . . ?
N6 C34 C35 N9 21.2(9) . . . . ?
N6 C34 C35 N10 -162.6(6) . . . . ?
N7 C26 C27 C28 177.5(7) . . . . ?
N7 C26 C31 N8 -0.4(8) . . . . ?
N7 C26 C31 C30 -179.3(7) . . . . ?
N9 C36 C37 C38 -178.4(6) . . . . ?
N9 C36 C41 N10 0.3(7) . . . . ?
N9 C36 C41 C40 -179.9(6) . . . . ?
C2 N1 C3 C4 -100.5(6) . . . . ?
C2 N1 C13 C14 135.9(6) . . . . ?
C2 C1 C23 N6 174.4(6) . . . . ?
C3 N1 C2 C1 147.7(6) . . . . ?
C3 N1 C13 C14 -98.8(7) . . . . ?
C4 N2 C5 C6 177.9(6) . . . . ?
C4 N2 C5 C10 -0.9(6) . . . . ?
C4 N3 C10 C5 -1.6(6) . . . . ?
C4 N3 C10 C9 -179.6(6) . . . . ?
C4 N3 C11 C12 -94.9(8) . . . . ?
C5 N2 C4 N3 -0.1(6) . . . . ?
C5 N2 C4 C3 -175.8(5) . . . . ?
C5 C6 C7 C8 1.2(8) . . . . ?
C6 C5 C10 N3 -177.5(5) . . . . ?
C6 C5 C10 C9 0.8(8) . . . . ?
C6 C7 C8 C9 1.1(9) . . . . ?
C7 C8 C9 C10 -2.4(8) . . . . ?
C8 C9 C10 N3 179.2(6) . . . . ?
C8 C9 C10 C5 1.5(8) . . . . ?
C10 N3 C4 N2 1.1(6) . . . . ?
C10 N3 C4 C3 176.7(6) . . . . ?
C10 N3 C11 C12 83.7(8) . . . . ?
C10 C5 C6 C7 -2.1(8) . . . . ?
C11 N3 C4 N2 179.9(6) . . . . ?
C11 N3 C4 C3 -4.5(10) . . . . ?
C11 N3 C10 C5 179.6(6) . . . . ?
C11 N3 C10 C9 1.6(10) . . . . ?
C13 N1 C2 C1 -81.5(7) . . . . ?
C13 N1 C3 C4 133.9(6) . . . . ?
C14 N4 C15 C16 179.1(7) . . . . ?
C14 N4 C15 C20 -1.2(9) . . . . ?
C14 N5A C20 C15 22.9(12) . . . . ?
C14 N5A C20 C19A -159.1(15) . . . . ?
C14 N5A C21A C22A 73.3(17) . . . . ?
C14 N5B C20 C15 -21.7(11) . . . . ?
C14 N5B C20 C19B 159(2) . . . . ?
C14 N5B C21B C22B -86(4) . . . . ?
C15 N4 C14 N5A 14.8(9) . . . . ?
C15 N4 C14 N5B -16.2(12) . . . . ?
C15 N4 C14 C13 -172.9(8) . . . . ?
C15 C16 C17 C18 0.0(11) . . . . ?
C16 C15 C20 N5A 166.1(8) . . . . ?
C16 C15 C20 N5B -165.5(8) . . . . ?
C16 C15 C20 C19A -12.2(16) . . . . ?
C16 C15 C20 C19B 14.3(18) . . . . ?
C16 C17 C18 C19A 8.0(16) . . . . ?
C16 C17 C18 C19B -18.4(19) . . . . ?
C17 C18 C19A C20 -17(2) . . . . ?
C17 C18 C19B C20 33(3) . . . . ?
C18 C19A C20 N5A -158.9(13) . . . . ?
C18 C19A C20 C15 19(2) . . . . ?
C18 C19B C20 N5B 148.3(16) . . . . ?
C18 C19B C20 C15 -31(3) . . . . ?
C20 N5A C14 N4 -24.6(12) . . . . ?
C20 N5A C14 C13 163.7(10) . . . . ?
C20 N5A C21A C22A -90.8(18) . . . . ?
C20 N5B C14 N4 23.4(13) . . . . ?
C20 N5B C14 C13 -178.2(8) . . . . ?
C20 N5B C21B C22B 58(4) . . . . ?
C20 C15 C16 C17 2.0(10) . . . . ?
C21A N5A C14 N4 169.3(12) . . . . ?
C21A N5A C14 C13 -2.4(19) . . . . ?
C21A N5A C20 C15 -170.6(12) . . . . ?
C21A N5A C20 C19A 7(2) . . . . ?
C21B N5B C14 N4 174(2) . . . . ?
C21B N5B C14 C13 -27(3) . . . . ?
C21B N5B C20 C15 -174.2(17) . . . . ?
C21B N5B C20 C19B 6(3) . . . . ?
C23 N6 C24 C25 100.4(7) . . . . ?
C23 N6 C34 C35 -136.8(6) . . . . ?
C23 C1 C2 N1 -177.9(6) . . . . ?
C24 N6 C23 C1 -152.2(6) . . . . ?
C24 N6 C34 C35 93.9(6) . . . . ?
C25 N7 C26 C27 -176.0(8) . . . . ?
C25 N7 C26 C31 1.6(8) . . . . ?
C25 N8 C31 C26 -0.9(9) . . . . ?
C25 N8 C31 C30 177.8(9) . . . . ?
C25 N8 C32 C33 97.5(9) . . . . ?
C26 N7 C25 N8 -2.2(9) . . . . ?
C26 N7 C25 C24 171.8(8) . . . . ?
C26 C27 C28 C29 -0.5(12) . . . . ?
C27 C26 C31 N8 177.4(7) . . . . ?
C27 C26 C31 C30 -1.5(12) . . . . ?
C27 C28 C29 C30 2.1(14) . . . . ?
C28 C29 C30 C31 -3.2(14) . . . . ?
C29 C30 C31 N8 -175.6(9) . . . . ?
C29 C30 C31 C26 2.9(13) . . . . ?
C31 N8 C25 N7 2.0(10) . . . . ?
C31 N8 C25 C24 -172.2(8) . . . . ?
C31 N8 C32 C33 -85.5(11) . . . . ?
C31 C26 C27 C28 0.2(11) . . . . ?
C32 N8 C25 N7 179.4(8) . . . . ?
C32 N8 C25 C24 5.3(13) . . . . ?
C32 N8 C31 C26 -178.3(7) . . . . ?
C32 N8 C31 C30 0.4(15) . . . . ?
C34 N6 C23 C1 82.4(7) . . . . ?
C34 N6 C24 C25 -128.5(6) . . . . ?
C35 N9 C36 C37 177.6(6) . . . . ?
C35 N9 C36 C41 -0.3(6) . . . . ?
C35 N10 C41 C36 -0.2(7) . . . . ?
C35 N10 C41 C40 180.0(7) . . . . ?
C35 N10 C42 C43 -73.5(9) . . . . ?
C36 N9 C35 N10 0.1(7) . . . . ?
C36 N9 C35 C34 176.8(6) . . . . ?
C36 C37 C38 C39 0.0(9) . . . . ?
C37 C36 C41 N10 -177.8(5) . . . . ?
C37 C36 C41 C40 2.0(9) . . . . ?
C37 C38 C39 C40 -0.5(11) . . . . ?
C38 C39 C40 C41 1.7(10) . . . . ?
C39 C40 C41 N10 177.3(7) . . . . ?
C39 C40 C41 C36 -2.4(9) . . . . ?
C41 N10 C35 N9 0.1(7) . . . . ?
C41 N10 C35 C34 -176.5(6) . . . . ?
C41 N10 C42 C43 108.9(8) . . . . ?
C41 C36 C37 C38 -0.7(8) . . . . ?
C42 N10 C35 N9 -177.9(6) . . . . ?
C42 N10 C35 C34 5.5(11) . . . . ?
C42 N10 C41 C36 177.7(6) . . . . ?
C42 N10 C41 C40 -2.0(11) . . . . ?
C44 C45 C46 C47 179.1(5) . . . . ?
C44 C45 C50 C49 -179.2(5) . . . . ?
C45 C46 C47 C48 -0.6(9) . . . . ?
C46 C45 C50 C49 -0.5(8) . . . . ?
C46 C47 C48 S1 -179.2(4) . . . . ?
C46 C47 C48 C49 0.8(8) . . . . ?
C47 C48 C49 C50 -0.9(9) . . . . ?
C48 C49 C50 C45 0.8(9) . . . . ?
C50 C45 C46 C47 0.4(8) . . . . ?
C51 N11 C53 O4 -177.2(12) . . . . ?
C52A N11 C53 O4 4(2) . . . . ?
C52B N11 C53 O4 -13(4) . . . . ?
C54A N12 C56A O5 179.5(15) . . . . ?
C54B N12 C56B O5 -22(4) . . . . ?
C55A N12 C56A O5 -20(3) . . . . ?
C55B N12 C56B O5 -176(3) . . . . ?
