#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:32:39 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286082 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/68/7246895.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_7246895
loop_
_publ_author_name
'Guo, Runzhong'
'Liu, Yuchen'
'Wang, Zhibin'
'Wang, Haiying'
'Liu, Huiyan'
_publ_section_title
;
 Anion-dependent dynamic structure and tunable luminescence of Zn-MOFs
 with carboxyphenyl-terpyridine ligands
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              4157
_journal_page_last               4166
_journal_paper_doi               10.1039/D3CE00405H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety
'C22 H18 N3 O4 Zn, C44 H32 N8 O11.598 Zn2, Cl O4, 3(C4 H9 N O), 0.5(H2 O)'
_chemical_formula_sum            'C78 H78 Cl N14 O23.11 Zn3'
_chemical_formula_weight         1812.86
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2023-06-14
_audit_creation_method
; 
Olex2 1.5 
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) 
;
_audit_update_record
;
2023-06-18 deposited with the CCDC.	2023-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.3263(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5019(12)
_cell_length_b                   21.9566(17)
_cell_length_c                   23.6652(18)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.35
_cell_volume                     7898.0(11)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            47993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         1.277
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5473
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1295 before and 0.0385 after correction. 
The Ratio of minimum to maximum transmission is 0.7340. 
The λ/2 correction factor is Not present. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       block
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.830
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1259
_refine_ls_number_reflns         17982
_refine_ls_number_restraints     179
_refine_ls_restrained_S_all      14.101
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0600
_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)+(0.0738P)²+13.6372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12969
_reflns_number_total             17982
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00405h2.cif
_cod_data_source_block           compound1-ClO4
_cod_depositor_comments
'Adding full bibliography for 7246892--7246895.cif.'
_cod_database_code               7246895
_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   0.853
_shelx_estimated_absorpt_t_min   0.806
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups, All O(H,H) groups 
2. Restrained distances 
 H7B-H25 
 2.2 with sigma of 0.01 
 Zn1-H18A \\sim Zn1-H18B 
 with sigma of 0.02 
 Zn3-H10A \\sim Zn3-H10B 
 with sigma of 0.02 
 O19-O28 \\sim O19A-O28A 
 with sigma of 0.04 
 O8-O28 \\sim O8A-O28A 
 with sigma of 0.04 
 O8-O19 \\sim O8A-O19A 
 with sigma of 0.04 
 Zn2-N25 \\sim Zn2-N25A 
 with sigma of 0.04 
 N25-O28 \\sim N25A-O28A 
 with sigma of 0.02 
 O19-N25 \\sim O19A-N25A 
 with sigma of 0.02 
 O8-N25 \\sim O8A-N25A 
 with sigma of 0.02 
 Zn2-O28 \\sim Zn2-O28A 
 with sigma of 0.02 
3. Rigid bond restraints 
 C73A 
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02 
4. Uiso/Uaniso restraints and constraints 
Uanis(O17) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O23) \\sim Ueq: with sigma of 
0.005 and sigma for terminal atoms of 0.01 
Uanis(O8A) \\sim Ueq, Uanis(O15A) \\sim Ueq, Uanis(O19A) \\sim Ueq: with sigma 
of 0.01 and sigma for terminal atoms of 0.02 
5. Rigid body (RIGU) restrains 
 O16, C76, C77, C78, C75, N13 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
 O16A, C76A, C77A, C78A, C75A, N13A 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
 O13, O12, O11 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
 O15, C71, C72, C73, N12, C9 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
 O15A, C71A, C72A, C73A, N12A, C9A 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
6. Others 
 Sof(N25A)=Sof(O8A)=Sof(O19A)=Sof(O28A)=1-FVAR(1) 
 Sof(N25)=Sof(O8)=Sof(O19)=Sof(O28)=FVAR(1) 
 Sof(O16A)=Sof(C75A)=Sof(C76A)=Sof(H76D)=Sof(H76E)=Sof(H76F)=Sof(N13A)= 
 Sof(C77A)=Sof(H77D)=Sof(H77E)=Sof(H77F)=Sof(C78A)=Sof(H78D)=Sof(H78E)= 
 Sof(H78F)=1-FVAR(2) 
 Sof(O16)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=Sof(C77)=Sof(H77A)=Sof(H77B)= 
 Sof(H77C)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C75)=Sof(N13)=FVAR(2) 
 Sof(O13)=Sof(O12)=Sof(O11)=FVAR(3) 
 Sof(O15A)=Sof(C9A)=Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=Sof(N12A)= 
 Sof(C72A)=Sof(H72D)=Sof(H72E)=Sof(H72F)=Sof(C73A)=Sof(H73D)=Sof(H73E)= 
 Sof(H73F)=1-FVAR(4) 
 Sof(O15)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C72)=Sof(H72A)=Sof(H72B)= 
 Sof(H72C)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(N12)=Sof(C9)=FVAR(4) 
 Fixed Sof: O17(0.5) H17A(0.5) H17B(0.5) 
7.a Free rotating group: 
 O10(H10A,H10B), O18(H18A,H18B), O17(H17A,H17B) 
7.b Rotating group: 
 O7(H7A,H7B), O9(H9A,H9B) 
7.c Aromatic/amide H refined with riding coordinates: 
 C37(H37), C64(H64), C12(H12), C56(H56), C34(H34), C53(H53), C47(H47), 
 C31(H31), C6(H6), C7(H7), C19(H19), C50(H50), C25(H25), C48(H48), C51(H51), 
 C28(H28), C65(H65), C14(H14), C21(H21), C22(H22), C43(H43), C26(H26), C17(H17), 
  C3(H3), C4(H4), C16(H16), C59(H59), C15(H15), C39(H39), C44(H44), C41(H41), 
 C63(H63), C38(H38), C29(H29), C66(H66), C42(H42), C20(H20), C58(H58), C36(H36), 
  C60(H60), C61(H61) 
7.d Idealised Me refined as rotating group: 
 C70(H70A,H70B,H70C), C69(H69A,H69B,H69C), C68(H68A,H68B,H68C), C76(H76A,H76B, 
 H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C76A(H76D,H76E,H76F), 
 C77A(H77D,H77E,H77F), C78A(H78D,H78E,H78F), C71(H71A,H71B,H71C), C72(H72A,H72B, 
 H72C), C73(H73A,H73B,H73C), C71A(H71D,H71E,H71F), C72A(H72D,H72E,H72F), 
 C73A(H73D,H73E,H73F) 
;
_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 0.17367(2) 0.73570(2) 0.79375(2) 0.02793(11) Uani 1 1 d D . . . .
Zn2 Zn -0.17138(2) 0.08304(2) 0.38537(2) 0.03433(12) Uani 1 1 d D . . . .
Zn3 Zn 0.32239(2) 0.06689(2) -0.11497(2) 0.02976(11) Uani 1 1 d D . . . .
Cl1 Cl 0.13852(16) 0.25467(10) 0.09656(12) 0.1163(8) Uani 1 1 d . . . . .
C37 C 0.6788(3) 0.1002(3) 0.28622(17) 0.0546(12) Uani 1 1 d . . . . .
H37 H 0.724758 0.108760 0.267456 0.065 Uiso 1 1 calc R U . . .
C70 C 0.7953(4) 0.0631(4) -0.0161(3) 0.097(2) Uani 1 1 d . . . . .
H70A H 0.778845 0.096312 0.005934 0.145 Uiso 1 1 calc R U . . .
H70B H 0.795948 0.025962 0.005430 0.145 Uiso 1 1 calc R U . . .
H70C H 0.753654 0.059577 -0.051757 0.145 Uiso 1 1 calc R U . . .
C64 C 1.1720(2) 0.0538(2) -0.21696(16) 0.0495(11) Uani 1 1 d . . . . .
H64 H 1.217305 0.045080 -0.236290 0.059 Uiso 1 1 calc R U . . .
C49 C 0.6869(2) 0.07177(16) -0.23764(14) 0.0266(7) Uani 1 1 d . . . . .
C2 C 0.3879(2) 0.73736(17) 0.71881(14) 0.0298(7) Uani 1 1 d . . . . .
C69 C 0.9449(5) 0.0723(3) 0.0763(3) 0.099(2) Uani 1 1 d . . . . .
H69A H 0.884229 0.067629 0.079056 0.148 Uiso 1 1 calc R U . . .
H69B H 0.968832 0.107601 0.097688 0.148 Uiso 1 1 calc R U . . .
H69C H 0.977256 0.036818 0.091987 0.148 Uiso 1 1 calc R U . . .
C52 C 0.7681(2) 0.07366(16) -0.26246(14) 0.0276(7) Uani 1 1 d . . . . .
C68 C 1.0389(4) 0.0915(3) 0.0040(3) 0.096(2) Uani 1 1 d . . . . .
H68A H 1.065975 0.053690 -0.003236 0.143 Uiso 1 1 calc R U . . .
H68B H 1.074243 0.111156 0.036781 0.143 Uiso 1 1 calc R U . . .
H68C H 1.034007 0.117389 -0.029115 0.143 Uiso 1 1 calc R U . . .
C67 C 0.8853(4) 0.0746(3) -0.0284(3) 0.0721(15) Uani 1 1 d . . . . .
C12 C 0.7058(2) 0.74115(17) 0.68051(14) 0.0299(7) Uani 1 1 d . . . . .
H12 H 0.713508 0.739683 0.720463 0.036 Uiso 1 1 calc R U . . .
C62 C 1.0174(2) 0.06665(17) -0.22106(14) 0.0301(7) Uani 1 1 d . . . . .
C45 C 0.4500(2) 0.06796(16) -0.16867(16) 0.0324(8) Uani 1 1 d . . . . .
C18 C 0.8700(2) 0.73922(16) 0.68795(13) 0.0254(7) Uani 1 1 d . . . . .
C56 C 0.8522(2) 0.06847(17) -0.22880(14) 0.0302(7) Uani 1 1 d . . . . .
H56 H 0.859257 0.064404 -0.189036 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7786(2) 0.74218(15) 0.65407(13) 0.0254(7) Uani 1 1 d . . . . .
C1 C 0.3060(2) 0.73741(17) 0.74410(15) 0.0301(7) Uani 1 1 d . . . . .
C35 C 0.5235(2) 0.09228(17) 0.28116(14) 0.0307(7) Uani 1 1 d . . . . .
C55 C 0.9258(2) 0.06934(16) -0.25454(14) 0.0283(7) Uani 1 1 d . . . . .
C27 C 0.1941(2) 0.09921(17) 0.26491(14) 0.0289(7) Uani 1 1 d . . . . .
C8 C 0.6211(2) 0.74235(16) 0.64660(14) 0.0283(7) Uani 1 1 d . . . . .
C34 C 0.3592(2) 0.09857(17) 0.27329(14) 0.0310(7) Uani 1 1 d . . . . .
H34 H 0.366830 0.100209 0.313228 0.037 Uiso 1 1 calc R U . . .
C53 C 0.7626(2) 0.08080(18) -0.32178(14) 0.0325(8) Uani 1 1 d . . . . .
H53 H 0.708217 0.086234 -0.346014 0.039 Uiso 1 1 calc R U . . .
C5 C 0.5407(2) 0.74095(17) 0.67279(14) 0.0291(7) Uani 1 1 d . . . . .
C33 C 0.4322(2) 0.09522(16) 0.24722(14) 0.0286(7) Uani 1 1 d . . . . .
C54 C 0.8389(2) 0.07976(17) -0.34433(14) 0.0304(7) Uani 1 1 d . . . . .
C47 C 0.5293(2) 0.06042(17) -0.25075(15) 0.0337(8) Uani 1 1 d . . . . .
H47 H 0.475427 0.053933 -0.275274 0.040 Uiso 1 1 calc R U . . .
C46 C 0.5325(2) 0.06982(16) -0.19245(14) 0.0276(7) Uani 1 1 d . . . . .
C24 C 0.0410(2) 0.09401(17) 0.31129(15) 0.0324(8) Uani 1 1 d . . . . .
C30 C 0.2747(2) 0.09948(16) 0.23940(14) 0.0286(7) Uani 1 1 d . . . . .
C13 C 0.6852(2) 0.74991(17) 0.50092(14) 0.0300(7) Uani 1 1 d . . . . .
C57 C 0.8353(2) 0.08225(17) -0.40753(14) 0.0316(8) Uani 1 1 d . . . . .
C31 C 0.2689(2) 0.09824(19) 0.17976(15) 0.0351(8) Uani 1 1 d . . . . .
H31 H 0.214167 0.099360 0.155145 0.042 Uiso 1 1 calc R U . . .
C6 C 0.5447(2) 0.7300(2) 0.73043(16) 0.0441(10) Uani 1 1 d . . . . .
H6 H 0.599089 0.723758 0.754446 0.053 Uiso 1 1 calc R U . . .
C23 C -0.0407(2) 0.09159(18) 0.33606(17) 0.0383(9) Uani 1 1 d . . . . .
C7 C 0.4688(2) 0.7282(2) 0.75348(16) 0.0433(10) Uani 1 1 d . . . . .
H7 H 0.472925 0.720709 0.792598 0.052 Uiso 1 1 calc R U . . .
C19 C 0.9402(2) 0.75309(18) 0.66178(15) 0.0356(8) Uani 1 1 d . . . . .
H19 H 0.930323 0.764444 0.623180 0.043 Uiso 1 1 calc R U . . .
C50 C 0.6903(2) 0.08131(18) -0.17932(15) 0.0332(8) Uani 1 1 d . . . . .
H50 H 0.744094 0.088650 -0.154990 0.040 Uiso 1 1 calc R U . . .
C25 C 0.0364(2) 0.1044(2) 0.25342(17) 0.0450(10) Uani 1 1 d . . . . .
H25 H -0.018170 0.109528 0.229247 0.054 Uiso 1 1 calc DR U . . .
C48 C 0.6059(2) 0.06059(18) -0.27284(15) 0.0359(8) Uani 1 1 d . . . . .
H48 H 0.602772 0.053101 -0.311869 0.043 Uiso 1 1 calc R U . . .
C10 C 0.6902(2) 0.74647(16) 0.56413(14) 0.0294(7) Uani 1 1 d . . . . .
C51 C 0.6140(2) 0.07999(18) -0.15697(15) 0.0335(8) Uani 1 1 d . . . . .
H51 H 0.617346 0.085996 -0.117689 0.040 Uiso 1 1 calc R U . . .
C28 C 0.1988(2) 0.0894(2) 0.32315(16) 0.0446(10) Uani 1 1 d . . . . .
H28 H 0.253401 0.084202 0.347275 0.054 Uiso 1 1 calc R U . . .
C65 C 1.1252(2) 0.0766(2) -0.13462(17) 0.0534(12) Uani 1 1 d . . . . .
H65 H 1.137645 0.084380 -0.095214 0.064 Uiso 1 1 calc R U . . .
C14 C 0.6125(2) 0.7293(2) 0.46167(15) 0.0404(9) Uani 1 1 d . . . . .
H14 H 0.564586 0.712744 0.474533 0.048 Uiso 1 1 calc R U . . .
C32 C 0.3453(2) 0.09531(17) 0.15729(14) 0.0299(7) Uani 1 1 d . . . . .
C21 C 0.9769(2) 0.71814(18) 0.77298(15) 0.0342(8) Uani 1 1 d . . . . .
H21 H 0.989075 0.704907 0.811048 0.041 Uiso 1 1 calc R U . . .
C22 C 0.8901(2) 0.72141(18) 0.74507(14) 0.0329(8) Uani 1 1 d . . . . .
H22 H 0.845415 0.711684 0.764568 0.039 Uiso 1 1 calc R U . . .
C40 C 0.3405(2) 0.09144(17) 0.09383(14) 0.0300(7) Uani 1 1 d . . . . .
C43 C 0.3898(2) 0.05000(18) 0.01253(14) 0.0336(8) Uani 1 1 d . . . . .
H43 H 0.427438 0.023939 -0.001976 0.040 Uiso 1 1 calc R U . . .
C26 C 0.1123(2) 0.1073(2) 0.23085(16) 0.0465(11) Uani 1 1 d . . . . .
H26 H 0.107726 0.114809 0.191712 0.056 Uiso 1 1 calc R U . . .
C17 C 0.7545(2) 0.7739(2) 0.47881(15) 0.0377(9) Uani 1 1 d . . . . .
H17 H 0.804995 0.787470 0.503584 0.045 Uiso 1 1 calc R U . . .
C3 C 0.3823(2) 0.7474(2) 0.66078(16) 0.0481(11) Uani 1 1 d . . . . .
H3 H 0.327622 0.752570 0.636799 0.058 Uiso 1 1 calc R U . . .
C4 C 0.4588(3) 0.7498(2) 0.63793(17) 0.0490(11) Uani 1 1 d . . . . .
H4 H 0.454599 0.757402 0.598829 0.059 Uiso 1 1 calc R U . . .
C16 C 0.7482(2) 0.77759(19) 0.42011(15) 0.0375(9) Uani 1 1 d . . . . .
H16 H 0.794660 0.794735 0.406119 0.045 Uiso 1 1 calc R U . . .
C59 C 0.7688(2) 0.11330(19) -0.50319(15) 0.0379(9) Uani 1 1 d . . . . .
H59 H 0.724936 0.134905 -0.527514 0.045 Uiso 1 1 calc R U . . .
C15 C 0.6119(2) 0.73348(19) 0.40346(15) 0.0387(9) Uani 1 1 d . . . . .
H15 H 0.563078 0.718827 0.377785 0.046 Uiso 1 1 calc R U . . .
C39 C 0.5436(2) 0.0767(2) 0.33913(16) 0.0459(10) Uani 1 1 d . . . . .
H39 H 0.498710 0.068799 0.359059 0.055 Uiso 1 1 calc R U . . .
C44 C 0.3987(2) 0.05462(18) 0.07132(15) 0.0332(8) Uani 1 1 d . . . . .
H44 H 0.442933 0.033451 0.095731 0.040 Uiso 1 1 calc R U . . .
C41 C 0.2783(2) 0.12409(19) 0.05517(15) 0.0376(9) Uani 1 1 d . . . . .
H41 H 0.238346 0.149292 0.068396 0.045 Uiso 1 1 calc R U . . .
C63 C 1.0871(2) 0.0539(2) -0.24798(17) 0.0501(11) Uani 1 1 d . . . . .
H63 H 1.076381 0.045435 -0.287239 0.060 Uiso 1 1 calc R U . . .
C38 C 0.6298(2) 0.0729(2) 0.36686(16) 0.0486(11) Uani 1 1 d . . . . .
H38 H 0.641511 0.060785 0.405275 0.058 Uiso 1 1 calc R U . . .
C29 C 0.1229(2) 0.0873(2) 0.34598(17) 0.0479(11) Uani 1 1 d . . . . .
H29 H 0.127451 0.081284 0.385354 0.058 Uiso 1 1 calc R U . . .
C66 C 1.0385(2) 0.0774(2) -0.16242(16) 0.0480(11) Uani 1 1 d . . . . .
H66 H 0.994357 0.085086 -0.141874 0.058 Uiso 1 1 calc R U . . .
C42 C 0.2768(2) 0.11859(18) -0.00290(15) 0.0362(8) Uani 1 1 d . . . . .
H42 H 0.236949 0.142215 -0.028204 0.043 Uiso 1 1 calc R U . . .
C20 C 1.0242(2) 0.74992(18) 0.69329(15) 0.0361(9) Uani 1 1 d . . . . .
H20 H 1.070066 0.760285 0.675061 0.043 Uiso 1 1 calc R U . . .
C58 C 0.7679(2) 0.11259(19) -0.44487(15) 0.0373(9) Uani 1 1 d . . . . .
H58 H 0.723146 0.131980 -0.430738 0.045 Uiso 1 1 calc R U . . .
C36 C 0.5944(2) 0.1035(2) 0.25533(16) 0.0506(12) Uani 1 1 d . . . . .
H36 H 0.584716 0.113343 0.216375 0.061 Uiso 1 1 calc R U . . .
C60 C 0.8947(2) 0.05633(19) -0.49020(15) 0.0386(9) Uani 1 1 d . . . . .
H60 H 0.938372 0.036958 -0.505467 0.046 Uiso 1 1 calc R U . . .
C61 C 0.9003(2) 0.0547(2) -0.43170(15) 0.0381(9) Uani 1 1 d . . . . .
H61 H 0.947356 0.035179 -0.408230 0.046 Uiso 1 1 calc R U . . .
N11 N 0.9514(3) 0.0795(2) 0.0156(2) 0.0744(13) Uani 1 1 d . . . . .
N10 N 0.2933(3) -0.0653(2) -0.12104(19) 0.0683(12) Uani 1 1 d . . . . .
N3 N 1.04439(17) 0.73300(14) 0.74819(12) 0.0288(6) Uani 1 1 d . . . . .
N7 N 0.91941(17) 0.07375(14) -0.31174(12) 0.0306(6) Uani 1 1 d . . . . .
N1 N 0.77114(18) 0.74506(14) 0.59682(12) 0.0291(6) Uani 1 1 d . . . . .
N2 N 0.67795(19) 0.75757(14) 0.38206(12) 0.0311(6) Uani 1 1 d . . . . .
N4 N 0.42596(17) 0.09313(14) 0.19007(12) 0.0303(6) Uani 1 1 d . . . . .
N5 N 0.69816(18) 0.08547(15) 0.34196(12) 0.0353(7) Uani 1 1 d . . . . .
N25 N -0.1566(14) -0.0542(4) 0.3923(8) 0.039(4) Uani 0.551(9) 1 d D . P A 1
N9 N 1.19281(18) 0.06548(15) -0.16071(12) 0.0356(7) Uani 1 1 d . . . . .
N6 N 0.32975(18) 0.08104(14) -0.02496(11) 0.0298(6) Uani 1 1 d . . . . .
N8 N 0.82972(18) 0.08442(15) -0.52652(12) 0.0327(7) Uani 1 1 d . . . . .
N25A N -0.1703(17) -0.0530(6) 0.3780(12) 0.060(8) Uani 0.449(9) 1 d D . P A 2
O13 O 0.2660(4) -0.1165(2) -0.1096(2) 0.101(2) Uani 0.866(8) 1 d . . P B 1
O7 O 0.16768(18) 0.83210(13) 0.79245(12) 0.0433(6) Uani 1 1 d . . . . .
H7A H 0.127577 0.850205 0.814041 0.065 Uiso 1 1 d R U . . .
H7B H 0.143983 0.849765 0.755433 0.065 Uiso 1 1 d DR U . . .
O1 O 0.31186(17) 0.73479(13) 0.79704(11) 0.0415(6) Uani 1 1 d . . . . .
O2 O 0.23139(15) 0.74017(13) 0.71032(11) 0.0374(6) Uani 1 1 d . . . . .
O10 O 0.3180(2) 0.16313(13) -0.11843(12) 0.0473(7) Uani 1 1 d G . . . .
H10A H 0.357522 0.184050 -0.096880 0.071 Uiso 1 1 d DG U . . .
H10B H 0.309442 0.181454 -0.150680 0.071 Uiso 1 1 d DG U . . .
O5 O 0.45559(16) 0.06174(13) -0.11530(11) 0.0417(7) Uani 1 1 d . . . . .
O8 O -0.1667(8) -0.1076(4) 0.3683(5) 0.085(3) Uani 0.551(9) 1 d D . P A 1
O14 O 0.8961(3) 0.0804(3) -0.07820(18) 0.1001(16) Uani 1 1 d . . . . .
O6 O 0.37671(16) 0.07235(14) -0.20196(12) 0.0450(7) Uani 1 1 d . . . . .
O12 O 0.2910(5) -0.0580(3) -0.1705(3) 0.123(3) Uani 0.866(8) 1 d . . P B 1
O19 O -0.1028(5) -0.0497(3) 0.4360(3) 0.073(3) Uani 0.551(9) 1 d D . P A 1
O18 O 0.1725(2) 0.63966(13) 0.79879(12) 0.0479(7) Uani 1 1 d G . . . .
H18A H 0.213828 0.619061 0.818871 0.072 Uiso 1 1 d DG U . . .
H18B H 0.151838 0.616568 0.770501 0.072 Uiso 1 1 d DG U . . .
O28 O -0.1949(5) -0.0131(3) 0.3654(3) 0.061(2) Uani 0.551(9) 1 d D . P A 1
O9 O -0.17799(18) 0.18228(13) 0.39004(12) 0.0441(7) Uani 1 1 d . . . . .
H9A H -0.129526 0.196404 0.410146 0.066 Uiso 1 1 d R U . . .
H9B H -0.180139 0.197934 0.356287 0.066 Uiso 1 1 d R U . . .
O3 O -0.03408(19) 0.08308(17) 0.38921(13) 0.0601(9) Uani 1 1 d . . . . .
O4 O -0.11457(16) 0.09782(14) 0.30428(12) 0.0439(7) Uani 1 1 d . . . . .
O21 O 0.1022(3) 0.20242(18) 0.1097(2) 0.0874(13) Uani 1 1 d . . . . .
O11 O 0.3172(3) -0.02642(18) -0.08830(19) 0.0723(15) Uani 0.866(8) 1 d . . P B 1
O20 O 0.1056(3) 0.30733(18) 0.11080(19) 0.0887(13) Uani 1 1 d . . . . .
O22 O 0.1334(5) 0.2533(2) 0.0348(3) 0.137(2) Uani 1 1 d . U . . .
O23 O 0.2343(5) 0.2538(4) 0.1368(5) 0.192(3) Uani 1 1 d . U . . .
O8A O -0.1336(15) -0.1065(8) 0.3872(12) 0.192(11) Uani 0.449(9) 1 d D U P A 2
O19A O -0.2456(10) -0.0512(8) 0.3632(8) 0.180(7) Uani 0.449(9) 1 d D U P A 2
O28A O -0.1278(7) -0.0076(4) 0.3901(5) 0.092(4) Uani 0.449(9) 1 d D . P A 2
O16 O 0.3923(18) 0.0787(11) 0.4220(10) 0.085(6) Uani 0.484(15) 1 d . . P C 1
C76 C 0.5331(13) 0.0802(11) 0.5046(12) 0.088(7) Uani 0.484(15) 1 d . . P C 1
H76A H 0.568090 0.079638 0.475329 0.132 Uiso 0.484(15) 1 calc R U P C 1
H76B H 0.545937 0.044689 0.528465 0.132 Uiso 0.484(15) 1 calc R U P C 1
H76C H 0.546493 0.116083 0.527800 0.132 Uiso 0.484(15) 1 calc R U P C 1
C77 C 0.290(2) 0.0575(15) 0.4966(15) 0.065(6) Uani 0.484(15) 1 d . . P C 1
H77A H 0.287915 0.013791 0.494851 0.098 Uiso 0.484(15) 1 calc R U P C 1
H77B H 0.265918 0.073934 0.459235 0.098 Uiso 0.484(15) 1 calc R U P C 1
H77C H 0.256595 0.071677 0.523975 0.098 Uiso 0.484(15) 1 calc R U P C 1
C78 C 0.421(3) 0.097(2) 0.5742(16) 0.072(6) Uani 0.484(15) 1 d . . P C 1
H78A H 0.380920 0.089812 0.599829 0.108 Uiso 0.484(15) 1 calc R U P C 1
H78B H 0.433501 0.140045 0.573798 0.108 Uiso 0.484(15) 1 calc R U P C 1
H78C H 0.474254 0.075049 0.587202 0.108 Uiso 0.484(15) 1 calc R U P C 1
C75 C 0.4297(10) 0.0804(8) 0.4745(6) 0.081(5) Uani 0.484(15) 1 d . . P C 1
N13 N 0.3786(6) 0.0766(4) 0.5137(4) 0.053(3) Uani 0.484(15) 1 d . . P C 1
O16A O 0.400(2) 0.0511(10) 0.4247(10) 0.095(7) Uani 0.516(15) 1 d . . P C 2
C75A C 0.3797(9) 0.0672(6) 0.4716(5) 0.067(3) Uani 0.516(15) 1 d . . P C 2
C76A C 0.286(2) 0.0594(19) 0.4823(15) 0.089(9) Uani 0.516(15) 1 d . . P C 2
H76D H 0.259194 0.098586 0.482810 0.134 Uiso 0.516(15) 1 calc R U P C 2
H76E H 0.288622 0.039583 0.518755 0.134 Uiso 0.516(15) 1 calc R U P C 2
H76F H 0.252763 0.034978 0.452178 0.134 Uiso 0.516(15) 1 calc R U P C 2
N13A N 0.4409(7) 0.0833(5) 0.5148(5) 0.078(4) Uani 0.516(15) 1 d . . P C 2
C77A C 0.5204(12) 0.1090(11) 0.4938(10) 0.082(6) Uani 0.516(15) 1 d . . P C 2
H77D H 0.566350 0.079065 0.498823 0.123 Uiso 0.516(15) 1 calc R U P C 2
H77E H 0.540984 0.144829 0.515556 0.123 Uiso 0.516(15) 1 calc R U P C 2
H77F H 0.503782 0.119359 0.453684 0.123 Uiso 0.516(15) 1 calc R U P C 2
C78A C 0.421(3) 0.084(2) 0.5756(17) 0.098(11) Uani 0.516(15) 1 d . . P C 2
H78D H 0.360625 0.095380 0.573675 0.148 Uiso 0.516(15) 1 calc R U P C 2
H78E H 0.458799 0.112470 0.598980 0.148 Uiso 0.516(15) 1 calc R U P C 2
H78F H 0.430535 0.043891 0.592150 0.148 Uiso 0.516(15) 1 calc R U P C 2
C79 C 0.6145(2) 0.74487(18) 0.58738(15) 0.0344(8) Uani 1 1 d . . . . .
O17 O 0.9335(5) 0.8497(3) 0.5129(3) 0.073(2) Uani 0.5 1 d G U P . .
H17A H 0.917690 0.873580 0.484420 0.109 Uiso 0.5 1 d G U P . .
H17B H 0.931616 0.871636 0.542280 0.109 Uiso 0.5 1 d G U P . .
H79 H 0.556(3) 0.7452(19) 0.563(2) 0.055(13) Uiso 1 1 d . . . . .
O15 O 0.4406(6) 0.2340(7) -0.0496(4) 0.067(2) Uani 0.686(13) 1 d . . P D 1
C71 C 0.5504(14) 0.1675(10) -0.0178(9) 0.080(4) Uani 0.686(13) 1 d . . P D 1
H71A H 0.538825 0.157810 -0.058098 0.121 Uiso 0.686(13) 1 calc R U P D 1
H71B H 0.548287 0.131004 0.004215 0.121 Uiso 0.686(13) 1 calc R U P D 1
H71C H 0.607672 0.185640 -0.007216 0.121 Uiso 0.686(13) 1 calc R U P D 1
C72 C 0.5380(14) 0.1991(11) 0.0976(7) 0.085(5) Uani 0.686(13) 1 d . . P D 1
H72A H 0.576846 0.230595 0.115562 0.128 Uiso 0.686(13) 1 calc R U P D 1
H72B H 0.571965 0.166121 0.086648 0.128 Uiso 0.686(13) 1 calc R U P D 1
H72C H 0.503332 0.184488 0.124236 0.128 Uiso 0.686(13) 1 calc R U P D 1
C73 C 0.4194(15) 0.2697(12) 0.0493(8) 0.129(8) Uani 0.686(13) 1 d . . P D 1
H73A H 0.383026 0.258718 0.076168 0.193 Uiso 0.686(13) 1 calc R U P D 1
H73B H 0.383193 0.275457 0.011792 0.193 Uiso 0.686(13) 1 calc R U P D 1
H73C H 0.450021 0.306888 0.061565 0.193 Uiso 0.686(13) 1 calc R U P D 1
N12 N 0.4804(5) 0.2233(4) 0.0468(3) 0.073(2) Uani 0.686(13) 1 d . . P D 1
C9 C 0.4832(6) 0.2109(5) -0.0057(4) 0.061(2) Uani 0.686(13) 1 d . . P D 1
O15A O 0.4106(16) 0.2338(13) -0.0380(9) 0.076(6) Uani 0.314(13) 1 d . U P D 2
C9A C 0.4532(14) 0.2327(9) 0.0085(9) 0.059(5) Uani 0.314(13) 1 d . . P D 2
C71A C 0.4147(17) 0.2652(17) 0.0647(16) 0.072(7) Uani 0.314(13) 1 d . . P D 2
H71D H 0.364159 0.289795 0.049808 0.107 Uiso 0.314(13) 1 calc R U P D 2
H71E H 0.459884 0.290180 0.086779 0.107 Uiso 0.314(13) 1 calc R U P D 2
H71F H 0.398604 0.233754 0.088812 0.107 Uiso 0.314(13) 1 calc R U P D 2
N12A N 0.5226(8) 0.1935(5) 0.0305(5) 0.044(4) Uani 0.314(13) 1 d . . P D 2
C72A C 0.558(3) 0.185(2) 0.0908(13) 0.060(7) Uani 0.314(13) 1 d . . P D 2
H72D H 0.538288 0.217541 0.112385 0.090 Uiso 0.314(13) 1 calc R U P D 2
H72E H 0.621310 0.185703 0.097140 0.090 Uiso 0.314(13) 1 calc R U P D 2
H72F H 0.538802 0.146837 0.103242 0.090 Uiso 0.314(13) 1 calc R U P D 2
C73A C 0.568(2) 0.1553(17) -0.0079(15) 0.051(6) Uani 0.314(13) 1 d . . P D 2
H73D H 0.527430 0.126045 -0.028201 0.077 Uiso 0.314(13) 1 calc R U P D 2
H73E H 0.617051 0.134351 0.015193 0.077 Uiso 0.314(13) 1 calc R U P D 2
H73F H 0.588943 0.181071 -0.035149 0.077 Uiso 0.314(13) 1 calc R U P D 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
N3 Zn1 N2 111.05(11) 1_455 4_576 ?
N3 Zn1 O7 89.19(11) 1_455 . ?
N3 Zn1 O1 151.45(10) 1_455 . ?
N3 Zn1 O2 93.06(10) 1_455 . ?
N3 Zn1 O18 89.00(11) 1_455 . ?
N2 Zn1 O7 86.35(11) 4_576 . ?
N2 Zn1 O1 97.50(11) 4_576 . ?
N2 Zn1 O2 155.17(10) 4_576 . ?
N2 Zn1 O18 90.75(12) 4_576 . ?
O7 Zn1 O1 92.91(11) . . ?
O7 Zn1 O2 88.20(10) . . ?
O1 Zn1 O2 58.60(9) . . ?
O18 Zn1 O7 175.78(12) . . ?
O18 Zn1 O1 90.50(12) . . ?
O18 Zn1 O2 95.70(11) . . ?
N5 Zn2 N8 108.06(11) 1_455 1_456 ?
N5 Zn2 O28 79.2(2) 1_455 . ?
N5 Zn2 O9 87.06(12) 1_455 . ?
N5 Zn2 O3 153.42(11) 1_455 . ?
N5 Zn2 O4 94.54(10) 1_455 . ?
N5 Zn2 O28A 108.8(3) 1_455 . ?
N8 Zn2 O28 101.5(2) 1_456 . ?
N8 Zn2 O9 85.77(11) 1_456 . ?
N8 Zn2 O3 98.45(11) 1_456 . ?
N8 Zn2 O4 155.48(11) 1_456 . ?
N8 Zn2 O28A 91.2(3) 1_456 . ?
O28 Zn2 O9 165.89(19) . . ?
O28 Zn2 O4 91.8(2) . . ?
O9 Zn2 O4 86.02(11) . . ?
O3 Zn2 O28 97.7(2) . . ?
O3 Zn2 O9 93.11(13) . . ?
O3 Zn2 O4 59.01(10) . . ?
O28A Zn2 O9 164.0(3) . . ?
O28A Zn2 O3 71.7(3) . . ?
O28A Zn2 O4 90.4(3) . . ?
N9 Zn3 N6 112.17(11) 1_455 . ?
N9 Zn3 O10 88.55(12) 1_455 . ?
N9 Zn3 O6 91.16(10) 1_455 . ?
N9 Zn3 O11 92.88(15) 1_455 . ?
N6 Zn3 O6 154.09(10) . . ?
N6 Zn3 O11 80.99(14) . . ?
O10 Zn3 N6 83.59(11) . . ?
O10 Zn3 O6 85.99(11) . . ?
O10 Zn3 O11 163.86(15) . . ?
O5 Zn3 N9 148.96(11) . 1_455 ?
O5 Zn3 N6 98.86(11) . . ?
O5 Zn3 O10 94.51(12) . . ?
O5 Zn3 O6 58.38(9) . . ?
O5 Zn3 O11 92.53(15) . . ?
O11 Zn3 O6 110.04(15) . . ?
O21 Cl1 O22 105.9(4) . . ?
O21 Cl1 O23 103.6(4) . . ?
O20 Cl1 O21 118.9(3) . . ?
O20 Cl1 O22 109.0(3) . . ?
O20 Cl1 O23 102.5(4) . . ?
O22 Cl1 O23 117.5(5) . . ?
C36 C37 H37 118.4 . . ?
N5 C37 H37 118.4 . . ?
N5 C37 C36 123.1(4) . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
C63 C64 H64 118.3 . . ?
N9 C64 H64 118.3 . . ?
N9 C64 C63 123.5(3) . . ?
C50 C49 C52 121.2(3) . . ?
C48 C49 C52 120.3(3) . . ?
C48 C49 C50 118.5(3) . . ?
C7 C2 C1 120.3(3) . . ?
C7 C2 C3 119.5(3) . . ?
C3 C2 C1 120.2(3) . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N11 C69 H69A 109.5 . . ?
N11 C69 H69B 109.5 . . ?
N11 C69 H69C 109.5 . . ?
C56 C52 C49 122.7(3) . . ?
C56 C52 C53 116.7(3) . . ?
C53 C52 C49 120.6(3) . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N11 C68 H68A 109.5 . . ?
N11 C68 H68B 109.5 . . ?
N11 C68 H68C 109.5 . . ?
N11 C67 C70 118.0(5) . . ?
O14 C67 C70 120.6(6) . . ?
O14 C67 N11 121.4(6) . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C8 119.6(3) . . ?
C8 C12 H12 120.2 . . ?
C63 C62 C55 120.8(3) . . ?
C66 C62 C55 122.8(3) . . ?
C66 C62 C63 116.3(3) . . ?
O5 C45 C46 119.1(3) . . ?
O6 C45 C46 119.9(3) . . ?
O6 C45 O5 121.0(3) . . ?
C19 C18 C11 119.8(3) . . ?
C22 C18 C11 123.3(3) . . ?
C22 C18 C19 116.9(3) . . ?
C52 C56 H56 119.9 . . ?
C52 C56 C55 120.2(3) . . ?
C55 C56 H56 119.9 . . ?
C12 C11 C18 121.8(3) . . ?
N1 C11 C12 122.6(3) . . ?
N1 C11 C18 115.6(3) . . ?
O1 C1 C2 120.1(3) . . ?
O1 C1 O2 121.0(3) . . ?
O2 C1 C2 118.9(3) . . ?
C39 C35 C33 123.3(3) . . ?
C36 C35 C33 120.7(3) . . ?
C36 C35 C39 116.0(3) . . ?
C56 C55 C62 123.0(3) . . ?
N7 C55 C62 114.5(3) . . ?
N7 C55 C56 122.5(3) . . ?
C28 C27 C30 121.3(3) . . ?
C26 C27 C30 120.8(3) . . ?
C26 C27 C28 117.8(3) . . ?
C12 C8 C5 121.8(3) . . ?
C79 C8 C12 117.1(3) . . ?
C79 C8 C5 121.1(3) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C30 119.9(3) . . ?
C30 C34 H34 120.0 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.7(3) . . ?
C54 C53 H53 120.2 . . ?
C6 C5 C8 122.4(3) . . ?
C6 C5 C4 118.2(3) . . ?
C4 C5 C8 119.4(3) . . ?
C34 C33 C35 122.2(3) . . ?
N4 C33 C35 114.6(3) . . ?
N4 C33 C34 123.1(3) . . ?
C53 C54 C57 121.3(3) . . ?
N7 C54 C53 123.2(3) . . ?
N7 C54 C57 115.4(3) . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.6(3) . . ?
C48 C47 H47 119.7 . . ?
C47 C46 C45 120.3(3) . . ?
C47 C46 C51 118.4(3) . . ?
C51 C46 C45 121.3(3) . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 C29 118.2(3) . . ?
C29 C24 C23 121.0(3) . . ?
C34 C30 C27 122.3(3) . . ?
C34 C30 C31 116.5(3) . . ?
C31 C30 C27 121.1(3) . . ?
C14 C13 C10 122.2(3) . . ?
C14 C13 C17 117.3(3) . . ?
C17 C13 C10 120.5(3) . . ?
C58 C57 C54 121.9(3) . . ?
C61 C57 C54 120.7(3) . . ?
C61 C57 C58 117.4(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.7(3) . . ?
C32 C31 H31 120.1 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
O3 C23 C24 119.2(3) . . ?
O4 C23 C24 120.4(3) . . ?
O4 C23 O3 120.3(3) . . ?
C2 C7 C6 120.3(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.5(3) . . ?
C51 C50 H50 119.7 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C49 C48 C47 121.0(3) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
N1 C10 C13 116.2(3) . . ?
N1 C10 C79 122.6(3) . . ?
C79 C10 C13 121.2(3) . . ?
C46 C51 H51 119.5 . . ?
C50 C51 C46 121.0(3) . . ?
C50 C51 H51 119.5 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.7(3) . . ?
C29 C28 H28 119.7 . . ?
C66 C65 H65 117.9 . . ?
N9 C65 H65 117.9 . . ?
N9 C65 C66 124.1(4) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.3 . . ?
C31 C32 C40 120.6(3) . . ?
N4 C32 C31 123.3(3) . . ?
N4 C32 C40 116.0(3) . . ?
C22 C21 H21 118.3 . . ?
N3 C21 H21 118.3 . . ?
N3 C21 C22 123.4(3) . . ?
C18 C22 H22 120.2 . . ?
C21 C22 C18 119.7(3) . . ?
C21 C22 H22 120.2 . . ?
C44 C40 C32 120.7(3) . . ?
C41 C40 C32 121.6(3) . . ?
C41 C40 C44 117.7(3) . . ?
C44 C43 H43 118.3 . . ?
N6 C43 H43 118.3 . . ?
N6 C43 C44 123.5(3) . . ?
C27 C26 C25 121.6(3) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C13 C17 H17 120.1 . . ?
C16 C17 C13 119.7(3) . . ?
C16 C17 H17 120.1 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C17 C16 H16 118.5 . . ?
N2 C16 C17 123.1(3) . . ?
N2 C16 H16 118.5 . . ?
C58 C59 H59 118.3 . . ?
N8 C59 H59 118.3 . . ?
N8 C59 C58 123.4(3) . . ?
C14 C15 H15 118.3 . . ?
N2 C15 C14 123.3(3) . . ?
N2 C15 H15 118.3 . . ?
C35 C39 H39 120.1 . . ?
C38 C39 C35 119.7(3) . . ?
C38 C39 H39 120.1 . . ?
C40 C44 H44 120.5 . . ?
C43 C44 C40 119.1(3) . . ?
C43 C44 H44 120.5 . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 119.1(3) . . ?
C42 C41 H41 120.5 . . ?
C64 C63 C62 120.4(3) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C39 C38 H38 118.0 . . ?
N5 C38 C39 123.9(3) . . ?
N5 C38 H38 118.0 . . ?
C24 C29 C28 121.1(3) . . ?
C24 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C62 C66 H66 120.2 . . ?
C65 C66 C62 119.7(3) . . ?
C65 C66 H66 120.2 . . ?
C41 C42 H42 118.2 . . ?
N6 C42 C41 123.5(3) . . ?
N6 C42 H42 118.2 . . ?
C19 C20 H20 117.8 . . ?
N3 C20 C19 124.3(3) . . ?
N3 C20 H20 117.8 . . ?
C57 C58 H58 120.6 . . ?
C59 C58 C57 118.9(3) . . ?
C59 C58 H58 120.6 . . ?
C37 C36 C35 120.9(4) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C61 C60 H60 118.3 . . ?
N8 C60 H60 118.3 . . ?
N8 C60 C61 123.4(3) . . ?
C57 C61 H61 120.1 . . ?
C60 C61 C57 119.8(3) . . ?
C60 C61 H61 120.1 . . ?
C68 N11 C69 116.7(5) . . ?
C67 N11 C69 125.0(5) . . ?
C67 N11 C68 118.3(5) . . ?
O12 N10 O13 113.2(5) . . ?
O11 N10 O13 126.3(5) . . ?
O11 N10 O12 120.5(6) . . ?
C21 N3 Zn1 122.5(2) . 1_655 ?
C20 N3 Zn1 121.1(2) . 1_655 ?
C20 N3 C21 116.3(3) . . ?
C54 N7 C55 117.7(3) . . ?
C11 N1 C10 118.1(3) . . ?
C16 N2 Zn1 120.8(2) . 4_675 ?
C15 N2 Zn1 122.2(2) . 4_675 ?
C15 N2 C16 117.1(3) . . ?
C32 N4 C33 117.3(3) . . ?
C37 N5 Zn2 120.2(2) . 1_655 ?
C37 N5 C38 116.2(3) . . ?
C38 N5 Zn2 123.6(2) . 1_655 ?
O19 N25 O8 117.1(12) . . ?
O28 N25 O8 116.4(17) . . ?
O28 N25 O19 126.0(11) . . ?
C64 N9 Zn3 122.7(2) . 1_655 ?
C64 N9 C65 116.0(3) . . ?
C65 N9 Zn3 121.3(2) . 1_655 ?
C43 N6 Zn3 118.8(2) . . ?
C42 N6 Zn3 124.2(2) . . ?
C42 N6 C43 117.0(3) . . ?
C59 N8 Zn2 123.4(2) . 1_654 ?
C60 N8 Zn2 119.5(2) . 1_654 ?
C60 N8 C59 117.1(3) . . ?
O19A N25A O8A 117.7(19) . . ?
O19A N25A O28A 121.4(19) . . ?
O28A N25A O8A 120(3) . . ?
Zn1 O7 H7A 115.8 . . ?
Zn1 O7 H7B 115.1 . . ?
H7A O7 H7B 98.4 . . ?
C1 O1 Zn1 95.1(2) . . ?
C1 O2 Zn1 85.31(19) . . ?
Zn3 O10 H10A 120.2 . . ?
Zn3 O10 H10B 120.4 . . ?
H10A O10 H10B 104.5 . . ?
C45 O5 Zn3 97.2(2) . . ?
C45 O6 Zn3 83.3(2) . . ?
Zn1 O18 H18A 123.3 . . ?
Zn1 O18 H18B 123.8 . . ?
H18A O18 H18B 104.4 . . ?
N25 O28 Zn2 124.9(10) . . ?
Zn2 O9 H9A 110.0 . . ?
Zn2 O9 H9B 110.1 . . ?
H9A O9 H9B 103.8 . . ?
C23 O3 Zn2 94.2(2) . . ?
C23 O4 Zn2 86.4(2) . . ?
N10 O11 Zn3 121.9(4) . . ?
N25A O28A Zn2 128.3(14) . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N13 C77 H77A 109.5 . . ?
N13 C77 H77B 109.5 . . ?
N13 C77 H77C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N13 C78 H78A 109.5 . . ?
N13 C78 H78B 109.5 . . ?
N13 C78 H78C 109.5 . . ?
O16 C75 C76 130.9(19) . . ?
O16 C75 N13 117.4(18) . . ?
N13 C75 C76 111.4(15) . . ?
C77 N13 C78 125(2) . . ?
C75 N13 C77 119.6(17) . . ?
C75 N13 C78 116(2) . . ?
O16A C75A C76A 122(2) . . ?
O16A C75A N13A 119.9(19) . . ?
N13A C75A C76A 117.9(17) . . ?
C75A C76A H76D 109.5 . . ?
C75A C76A H76E 109.5 . . ?
C75A C76A H76F 109.5 . . ?
H76D C76A H76E 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 109.5 . . ?
C75A N13A C77A 110.8(14) . . ?
C75A N13A C78A 119(2) . . ?
C77A N13A C78A 129(2) . . ?
N13A C77A H77D 109.5 . . ?
N13A C77A H77E 109.5 . . ?
N13A C77A H77F 109.5 . . ?
H77D C77A H77E 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?
N13A C78A H78D 109.5 . . ?
N13A C78A H78E 109.5 . . ?
N13A C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C8 C79 C10 120.0(3) . . ?
C8 C79 H79 119(3) . . ?
C10 C79 H79 121(3) . . ?
H17A O17 H17B 104.4 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C9 C71 H71A 109.5 . . ?
C9 C71 H71B 109.5 . . ?
C9 C71 H71C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N12 C72 H72A 109.5 . . ?
N12 C72 H72B 109.5 . . ?
N12 C72 H72C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N12 C73 H73A 109.5 . . ?
N12 C73 H73B 109.5 . . ?
N12 C73 H73C 109.5 . . ?
C73 N12 C72 122.9(11) . . ?
C9 N12 C72 126.4(11) . . ?
C9 N12 C73 110.3(11) . . ?
O15 C9 C71 112.7(11) . . ?
O15 C9 N12 128.2(12) . . ?
N12 C9 C71 118.8(12) . . ?
O15A C9A C71A 120(2) . . ?
O15A C9A N12A 128(2) . . ?
N12A C9A C71A 109.1(19) . . ?
C9A C71A H71D 109.5 . . ?
C9A C71A H71E 109.5 . . ?
C9A C71A H71F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C9A N12A C72A 124.4(17) . . ?
C9A N12A C73A 122.4(17) . . ?
C72A N12A C73A 113.2(17) . . ?
N12A C72A H72D 109.5 . . ?
N12A C72A H72E 109.5 . . ?
N12A C72A H72F 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
N12A C73A H73D 109.5 . . ?
N12A C73A H73E 109.5 . . ?
N12A C73A H73F 109.5 . . ?
H73D C73A H73E 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
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 N3 2.082(3) 1_455 ?
Zn1 N2 2.083(3) 4_576 ?
Zn1 O7 2.119(3) . ?
Zn1 O1 2.128(3) . ?
Zn1 O2 2.324(2) . ?
Zn1 O18 2.112(3) . ?
Zn2 N5 2.081(3) 1_455 ?
Zn2 N8 2.082(3) 1_456 ?
Zn2 O28 2.179(7) . ?
Zn2 O9 2.185(3) . ?
Zn2 O3 2.112(3) . ?
Zn2 O4 2.286(3) . ?
Zn2 O28A 2.098(9) . ?
Zn3 N9 2.086(3) 1_455 ?
Zn3 N6 2.134(3) . ?
Zn3 O10 2.115(3) . ?
Zn3 O5 2.070(2) . ?
Zn3 O6 2.375(3) . ?
Zn3 O11 2.150(4) . ?
Cl1 O21 1.342(4) . ?
Cl1 O20 1.334(4) . ?
Cl1 O22 1.448(6) . ?
Cl1 O23 1.599(9) . ?
C37 H37 0.9300 . ?
C37 C36 1.369(5) . ?
C37 N5 1.334(5) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C70 C67 1.502(8) . ?
C64 H64 0.9300 . ?
C64 C63 1.376(5) . ?
C64 N9 1.332(5) . ?
C49 C52 1.491(4) . ?
C49 C50 1.387(5) . ?
C49 C48 1.386(5) . ?
C2 C1 1.507(4) . ?
C2 C7 1.371(5) . ?
C2 C3 1.377(5) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C69 N11 1.469(7) . ?
C52 C56 1.392(4) . ?
C52 C53 1.398(5) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C68 N11 1.459(7) . ?
C67 N11 1.314(7) . ?
C67 O14 1.229(7) . ?
C12 H12 0.9300 . ?
C12 C11 1.395(4) . ?
C12 C8 1.398(4) . ?
C62 C55 1.486(4) . ?
C62 C63 1.386(5) . ?
C62 C66 1.382(5) . ?
C45 C46 1.495(4) . ?
C45 O5 1.256(4) . ?
C45 O6 1.253(4) . ?
C18 C11 1.485(4) . ?
C18 C19 1.388(4) . ?
C18 C22 1.383(5) . ?
C56 H56 0.9300 . ?
C56 C55 1.396(4) . ?
C11 N1 1.338(4) . ?
C1 O1 1.240(4) . ?
C1 O2 1.272(4) . ?
C35 C33 1.486(4) . ?
C35 C39 1.389(5) . ?
C35 C36 1.380(5) . ?
C55 N7 1.341(4) . ?
C27 C30 1.490(4) . ?
C27 C28 1.383(5) . ?
C27 C26 1.374(5) . ?
C8 C5 1.498(4) . ?
C8 C79 1.386(5) . ?
C34 H34 0.9300 . ?
C34 C33 1.392(4) . ?
C34 C30 1.396(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.389(4) . ?
C5 C6 1.374(5) . ?
C5 C4 1.385(5) . ?
C33 N4 1.338(4) . ?
C54 C57 1.487(4) . ?
C54 N7 1.339(4) . ?
C47 H47 0.9300 . ?
C47 C46 1.386(5) . ?
C47 C48 1.387(5) . ?
C46 C51 1.390(5) . ?
C24 C23 1.498(5) . ?
C24 C25 1.376(5) . ?
C24 C29 1.378(5) . ?
C30 C31 1.397(5) . ?
C13 C10 1.485(4) . ?
C13 C14 1.388(5) . ?
C13 C17 1.388(5) . ?
C57 C58 1.398(5) . ?
C57 C61 1.391(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.393(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(5) . ?
C23 O3 1.256(5) . ?
C23 O4 1.248(5) . ?
C7 H7 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.369(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.388(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(5) . ?
C48 H48 0.9300 . ?
C10 N1 1.338(4) . ?
C10 C79 1.391(5) . ?
C51 H51 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.389(5) . ?
C65 H65 0.9300 . ?
C65 C66 1.375(5) . ?
C65 N9 1.339(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(5) . ?
C32 C40 1.491(4) . ?
C32 N4 1.336(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(5) . ?
C21 N3 1.337(4) . ?
C22 H22 0.9300 . ?
C40 C44 1.392(5) . ?
C40 C41 1.390(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.375(5) . ?
C43 N6 1.339(4) . ?
C26 H26 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.376(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.397(5) . ?
C4 H4 0.9300 . ?
C16 H16 0.9300 . ?
C16 N2 1.343(5) . ?
C59 H59 0.9300 . ?
C59 C58 1.383(5) . ?
C59 N8 1.343(4) . ?
C15 H15 0.9300 . ?
C15 N2 1.337(5) . ?
C39 H39 0.9300 . ?
C39 C38 1.371(5) . ?
C44 H44 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.375(5) . ?
C63 H63 0.9300 . ?
C38 H38 0.9300 . ?
C38 N5 1.339(5) . ?
C29 H29 0.9300 . ?
C66 H66 0.9300 . ?
C42 H42 0.9300 . ?
C42 N6 1.339(4) . ?
C20 H20 0.9300 . ?
C20 N3 1.328(4) . ?
C58 H58 0.9300 . ?
C36 H36 0.9300 . ?
C60 H60 0.9300 . ?
C60 C61 1.371(5) . ?
C60 N8 1.340(4) . ?
C61 H61 0.9300 . ?
N10 O13 1.249(6) . ?
N10 O12 1.174(6) . ?
N10 O11 1.163(5) . ?
N25 O8 1.299(13) . ?
N25 O19 1.20(2) . ?
N25 O28 1.193(16) . ?
N25A O8A 1.305(18) . ?
N25A O19A 1.15(3) . ?
N25A O28A 1.200(19) . ?
O7 H7A 0.9644 . ?
O7 H7B 0.9625 . ?
O10 H10A 0.8503 . ?
O10 H10B 0.8498 . ?
O18 H18A 0.8497 . ?
O18 H18B 0.8505 . ?
O9 H9A 0.8640 . ?
O9 H9B 0.8641 . ?
O16 C75 1.26(3) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C76 C75 1.62(3) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C77 N13 1.42(3) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C78 N13 1.52(4) . ?
C75 N13 1.334(18) . ?
O16A C75A 1.26(3) . ?
C75A C76A 1.53(4) . ?
C75A N13A 1.300(19) . ?
C76A H76D 0.9600 . ?
C76A H76E 0.9600 . ?
C76A H76F 0.9600 . ?
N13A C77A 1.53(2) . ?
N13A C78A 1.53(4) . ?
C77A H77D 0.9600 . ?
C77A H77E 0.9600 . ?
C77A H77F 0.9600 . ?
C78A H78D 0.9600 . ?
C78A H78E 0.9600 . ?
C78A H78F 0.9600 . ?
C79 H79 0.97(5) . ?
O17 H17A 0.8502 . ?
O17 H17B 0.8511 . ?
O15 C9 1.225(13) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C71 C9 1.480(19) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C72 N12 1.451(18) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C73 N12 1.40(2) . ?
N12 C9 1.281(14) . ?
O15A C9A 1.17(3) . ?
C9A C71A 1.72(4) . ?
C9A N12A 1.40(2) . ?
C71A H71D 0.9600 . ?
C71A H71E 0.9600 . ?
C71A H71F 0.9600 . ?
N12A C72A 1.44(3) . ?
N12A C73A 1.51(3) . ?
C72A H72D 0.9600 . ?
C72A H72E 0.9600 . ?
C72A H72F 0.9600 . ?
C73A H73D 0.9600 . ?
C73A H73E 0.9600 . ?
C73A H73F 0.9600 . ?
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
C70 C67 N11 C69 2.4(10) . . . . ?
C70 C67 N11 C68 -179.3(6) . . . . ?
C49 C52 C56 C55 178.7(3) . . . . ?
C49 C52 C53 C54 -177.2(3) . . . . ?
C49 C50 C51 C46 -0.8(6) . . . . ?
C2 C1 O1 Zn1 -179.2(3) . . . . ?
C2 C1 O2 Zn1 179.3(3) . . . . ?
C2 C3 C4 C5 1.3(7) . . . . ?
C52 C49 C50 C51 179.4(3) . . . . ?
C52 C49 C48 C47 -178.1(3) . . . . ?
C52 C56 C55 C62 177.3(3) . . . . ?
C52 C56 C55 N7 -1.5(6) . . . . ?
C52 C53 C54 C57 175.1(3) . . . . ?
C52 C53 C54 N7 -1.8(6) . . . . ?
C12 C11 N1 C10 -0.6(5) . . . . ?
C12 C8 C5 C6 -9.2(6) . . . . ?
C12 C8 C5 C4 172.1(4) . . . . ?
C12 C8 C79 C10 -0.4(6) . . . . ?
C62 C55 N7 C54 -176.4(3) . . . . ?
C45 C46 C51 C50 179.6(3) . . . . ?
C18 C11 N1 C10 178.6(3) . . . . ?
C18 C19 C20 N3 1.4(6) . . . . ?
C56 C52 C53 C54 2.8(5) . . . . ?
C56 C55 N7 C54 2.5(5) . . . . ?
C11 C12 C8 C5 179.6(3) . . . . ?
C11 C12 C8 C79 -0.3(5) . . . . ?
C11 C18 C19 C20 -179.7(3) . . . . ?
C11 C18 C22 C21 178.1(3) . . . . ?
C1 C2 C7 C6 -178.0(4) . . . . ?
C1 C2 C3 C4 177.4(4) . . . . ?
C35 C33 N4 C32 179.7(3) . . . . ?
C35 C39 C38 N5 2.4(8) . . . . ?
C55 C62 C63 C64 177.6(4) . . . . ?
C55 C62 C66 C65 -177.3(4) . . . . ?
C27 C30 C31 C32 -176.7(3) . . . . ?
C27 C28 C29 C24 0.9(7) . . . . ?
C8 C12 C11 C18 -178.2(3) . . . . ?
C8 C12 C11 N1 0.9(5) . . . . ?
C8 C5 C6 C7 -179.1(4) . . . . ?
C8 C5 C4 C3 178.5(4) . . . . ?
C34 C33 N4 C32 1.0(5) . . . . ?
C34 C30 C31 C32 0.9(6) . . . . ?
C53 C52 C56 C55 -1.2(5) . . . . ?
C53 C54 C57 C58 30.2(6) . . . . ?
C53 C54 C57 C61 -150.5(4) . . . . ?
C53 C54 N7 C55 -0.9(6) . . . . ?
C5 C8 C79 C10 179.6(3) . . . . ?
C5 C6 C7 C2 0.0(7) . . . . ?
C33 C35 C39 C38 177.7(4) . . . . ?
C33 C35 C36 C37 -179.3(4) . . . . ?
C33 C34 C30 C27 176.2(3) . . . . ?
C33 C34 C30 C31 -1.4(5) . . . . ?
C54 C57 C58 C59 179.8(4) . . . . ?
C54 C57 C61 C60 178.6(4) . . . . ?
C47 C46 C51 C50 0.6(6) . . . . ?
C46 C45 O5 Zn3 177.7(3) . . . . ?
C46 C45 O6 Zn3 -178.0(3) . . . . ?
C46 C47 C48 C49 -1.8(6) . . . . ?
C24 C23 O3 Zn2 -178.1(3) . . . . ?
C24 C23 O4 Zn2 178.3(3) . . . . ?
C24 C25 C26 C27 0.8(7) . . . . ?
C30 C27 C28 C29 -177.9(4) . . . . ?
C30 C27 C26 C25 177.0(4) . . . . ?
C30 C34 C33 C35 -178.2(3) . . . . ?
C30 C34 C33 N4 0.4(6) . . . . ?
C30 C31 C32 C40 177.5(3) . . . . ?
C30 C31 C32 N4 0.5(6) . . . . ?
C13 C10 N1 C11 179.8(3) . . . . ?
C13 C10 C79 C8 -179.3(3) . . . . ?
C13 C14 C15 N2 -1.0(7) . . . . ?
C13 C17 C16 N2 -1.6(6) . . . . ?
C57 C54 N7 C55 -177.9(3) . . . . ?
C31 C32 C40 C44 -141.2(4) . . . . ?
C31 C32 C40 C41 38.8(5) . . . . ?
C31 C32 N4 C33 -1.5(6) . . . . ?
C6 C5 C4 C3 -0.3(7) . . . . ?
C23 C24 C25 C26 179.3(4) . . . . ?
C23 C24 C29 C28 179.9(4) . . . . ?
C7 C2 C1 O1 6.7(6) . . . . ?
C7 C2 C1 O2 -173.3(4) . . . . ?
C7 C2 C3 C4 -1.7(7) . . . . ?
C19 C18 C11 C12 -166.5(4) . . . . ?
C19 C18 C11 N1 14.4(5) . . . . ?
C19 C18 C22 C21 -0.1(5) . . . . ?
C19 C20 N3 Zn1 -175.6(3) . . . 1_655 ?
C19 C20 N3 C21 0.3(6) . . . . ?
C50 C49 C52 C56 17.8(5) . . . . ?
C50 C49 C52 C53 -162.3(4) . . . . ?
C50 C49 C48 C47 1.6(6) . . . . ?
C25 C24 C23 O3 -178.8(4) . . . . ?
C25 C24 C23 O4 1.4(6) . . . . ?
C25 C24 C29 C28 -1.6(7) . . . . ?
C48 C49 C52 C56 -162.5(4) . . . . ?
C48 C49 C52 C53 17.4(5) . . . . ?
C48 C49 C50 C51 -0.4(6) . . . . ?
C48 C47 C46 C45 -178.4(3) . . . . ?
C48 C47 C46 C51 0.6(6) . . . . ?
C10 C13 C14 C15 -179.7(4) . . . . ?
C10 C13 C17 C16 -179.0(4) . . . . ?
C28 C27 C30 C34 -9.2(6) . . . . ?
C28 C27 C30 C31 168.2(4) . . . . ?
C28 C27 C26 C25 -1.4(7) . . . . ?
C14 C13 C10 N1 155.2(4) . . . . ?
C14 C13 C10 C79 -24.8(6) . . . . ?
C14 C13 C17 C16 1.4(6) . . . . ?
C14 C15 N2 Zn1 -179.0(3) . . . 4_675 ?
C14 C15 N2 C16 0.9(6) . . . . ?
C32 C40 C44 C43 177.1(3) . . . . ?
C32 C40 C41 C42 -179.8(4) . . . . ?
C22 C18 C11 C12 15.4(5) . . . . ?
C22 C18 C11 N1 -163.8(3) . . . . ?
C22 C18 C19 C20 -1.4(6) . . . . ?
C22 C21 N3 Zn1 173.9(3) . . . 1_655 ?
C22 C21 N3 C20 -1.9(6) . . . . ?
C40 C32 N4 C33 -178.6(3) . . . . ?
C40 C41 C42 N6 3.2(6) . . . . ?
C26 C27 C30 C34 172.4(4) . . . . ?
C26 C27 C30 C31 -10.2(6) . . . . ?
C26 C27 C28 C29 0.6(7) . . . . ?
C17 C13 C10 N1 -24.3(5) . . . . ?
C17 C13 C10 C79 155.6(4) . . . . ?
C17 C13 C14 C15 -0.2(6) . . . . ?
C17 C16 N2 Zn1 -179.6(3) . . . 4_675 ?
C17 C16 N2 C15 0.4(6) . . . . ?
C3 C2 C1 O1 -172.4(4) . . . . ?
C3 C2 C1 O2 7.6(6) . . . . ?
C3 C2 C7 C6 1.1(7) . . . . ?
C4 C5 C6 C7 -0.4(7) . . . . ?
C39 C35 C33 C34 17.5(6) . . . . ?
C39 C35 C33 N4 -161.2(4) . . . . ?
C39 C35 C36 C37 -1.2(7) . . . . ?
C39 C38 N5 Zn2 177.4(4) . . . 1_655 ?
C39 C38 N5 C37 -2.6(7) . . . . ?
C44 C40 C41 C42 0.2(6) . . . . ?
C44 C43 N6 Zn3 -178.4(3) . . . . ?
C44 C43 N6 C42 0.5(6) . . . . ?
C41 C40 C44 C43 -2.9(5) . . . . ?
C41 C42 N6 Zn3 175.3(3) . . . . ?
C41 C42 N6 C43 -3.5(6) . . . . ?
C63 C64 N9 Zn3 -178.6(4) . . . 1_655 ?
C63 C64 N9 C65 1.2(7) . . . . ?
C63 C62 C55 C56 165.4(4) . . . . ?
C63 C62 C55 N7 -15.7(5) . . . . ?
C63 C62 C66 C65 1.7(7) . . . . ?
C29 C24 C23 O3 -0.3(6) . . . . ?
C29 C24 C23 O4 179.9(4) . . . . ?
C29 C24 C25 C26 0.8(7) . . . . ?
C66 C62 C55 C56 -15.7(6) . . . . ?
C66 C62 C55 N7 163.3(4) . . . . ?
C66 C62 C63 C64 -1.5(7) . . . . ?
C66 C65 N9 Zn3 178.9(4) . . . 1_655 ?
C66 C65 N9 C64 -0.9(7) . . . . ?
C58 C57 C61 C60 -2.1(6) . . . . ?
C58 C59 N8 Zn2 177.8(3) . . . 1_654 ?
C58 C59 N8 C60 -3.4(6) . . . . ?
C36 C37 N5 Zn2 -179.1(4) . . . 1_655 ?
C36 C37 N5 C38 0.8(7) . . . . ?
C36 C35 C33 C34 -164.5(4) . . . . ?
C36 C35 C33 N4 16.8(5) . . . . ?
C36 C35 C39 C38 -0.4(7) . . . . ?
C61 C57 C58 C59 0.5(6) . . . . ?
C61 C60 N8 Zn2 -179.6(3) . . . 1_654 ?
C61 C60 N8 C59 1.6(6) . . . . ?
N3 C21 C22 C18 1.9(6) . . . . ?
N7 C54 C57 C58 -152.6(4) . . . . ?
N7 C54 C57 C61 26.6(5) . . . . ?
N1 C10 C79 C8 0.7(6) . . . . ?
N4 C32 C40 C44 36.1(5) . . . . ?
N4 C32 C40 C41 -144.0(4) . . . . ?
N5 C37 C36 C35 1.1(8) . . . . ?
N9 C64 C63 C62 0.0(8) . . . . ?
N9 C65 C66 C62 -0.6(8) . . . . ?
N6 C43 C44 C40 2.7(6) . . . . ?
N8 C59 C58 C57 2.4(6) . . . . ?
N8 C60 C61 C57 1.2(6) . . . . ?
O13 N10 O11 Zn3 -159.8(5) . . . . ?
O1 C1 O2 Zn1 -0.7(4) . . . . ?
O2 C1 O1 Zn1 0.8(4) . . . . ?
O5 C45 C46 C47 162.9(3) . . . . ?
O5 C45 C46 C51 -16.1(5) . . . . ?
O5 C45 O6 Zn3 2.2(3) . . . . ?
O8 N25 O28 Zn2 -167.1(11) . . . . ?
O14 C67 N11 C69 -179.0(6) . . . . ?
O14 C67 N11 C68 -0.6(10) . . . . ?
O6 C45 C46 C47 -16.9(5) . . . . ?
O6 C45 C46 C51 164.1(4) . . . . ?
O6 C45 O5 Zn3 -2.6(4) . . . . ?
O12 N10 O11 Zn3 18.2(8) . . . . ?
O19 N25 O28 Zn2 4(3) . . . . ?
O3 C23 O4 Zn2 -1.6(4) . . . . ?
O4 C23 O3 Zn2 1.7(4) . . . . ?
O8A N25A O28A Zn2 -175(2) . . . . ?
O19A N25A O28A Zn2 -3(4) . . . . ?
O16 C75 N13 C77 14(3) . . . . ?
O16 C75 N13 C78 -163(2) . . . . ?
C76 C75 N13 C77 -161(2) . . . . ?
C76 C75 N13 C78 23(2) . . . . ?
O16A C75A N13A C77A 28(2) . . . . ?
O16A C75A N13A C78A -161(2) . . . . ?
C76A C75A N13A C77A -161(2) . . . . ?
C76A C75A N13A C78A 10(3) . . . . ?
C79 C8 C5 C6 170.8(4) . . . . ?
C79 C8 C5 C4 -8.0(6) . . . . ?
C79 C10 N1 C11 -0.2(5) . . . . ?
C72 N12 C9 O15 -173.5(17) . . . . ?
C72 N12 C9 C71 1(2) . . . . ?
C73 N12 C9 O15 -0.4(19) . . . . ?
C73 N12 C9 C71 173.6(17) . . . . ?
O15A C9A N12A C72A -165(3) . . . . ?
O15A C9A N12A C73A 15(4) . . . . ?
C71A C9A N12A C72A -3(3) . . . . ?
C71A C9A N12A C73A 177(3) . . . . ?
