#------------------------------------------------------------------------------
#$Date: 2021-12-03 22:02:59 +0200 (Fri, 03 Dec 2021) $
#$Revision: 271007 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/91/4519123.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_4519123
loop_
_publ_author_name
'Shen, Hongqun'
'Liu, Chun'
'Zheng, Jun'
'Tao, Zhu'
'Nie, Haigen'
'Ni, Xin-Long'
_publ_section_title
;
 Cucurbit[8]uril-Assisted Nucleophilic Reaction: A Unique Supramolecular
 Approach for Cyanide Detection and Removal from Aqueous Solution.
;
_journal_issue                   46
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              55463
_journal_page_last               55469
_journal_paper_doi               10.1021/acsami.1c17666
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety
'C48 H48 N32 O16, C18 H13.72 N3, 2(Cl), Cl4 Zn'
_chemical_formula_sum            'C66 H61.72 Cl6 N35 O16 Zn'
_chemical_formula_weight         1879.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-11-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 112.775(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2471(10)
_cell_length_b                   26.9246(15)
_cell_length_c                   21.8712(10)
_cell_measurement_reflns_used    9384
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.36
_cell_volume                     9907.4(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      210.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1061
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            226376
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.358
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1170 before and 0.0758 after correction.
The Ratio of minimum to maximum transmission is 0.8094.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3851
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.222
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1163
_refine_ls_number_reflns         17416
_refine_ls_number_restraints     797
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1196P)²+5.8312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.2027
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12546
_reflns_number_total             17416
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am1c17666_si_002.cif
_cod_data_source_block           20210807shq9q8zncl21_0m_a_sq_sq_s
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4519123
_shelx_shelxl_version_number     2014/7
_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   0.944
_shelx_estimated_absorpt_t_min   0.931
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C65-C66
 1.54 with sigma of 0.02
 C66A-N34A
 1.12 with sigma of 0.02
3. Rigid bond restraints
 C58, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C62, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C64, C65
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C49) = Uanis(C49A)
Uanis(C57) = Uanis(C57A)
Uanis(C66) = Uanis(C66A)
Uanis(C67) = Uanis(C67)
Uanis(N34) = Uanis(N34A)
Uanis(N35) = Uanis(N35A)
5. Others
 Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C56A)=Sof(H56A)=Sof(C57A)=
 Sof(H57A)=Sof(C66A)=Sof(C67A)=Sof(N34A)=Sof(N35A)=1-FVAR(1)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C56)=Sof(H56)=Sof(C57)=Sof(H57)=
 Sof(H64)=Sof(C66)=Sof(C67)=Sof(N34)=Sof(N35)=FVAR(1)
 Sof(Cl0A)=1-FVAR(2)
 Sof(Cl6)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C4(H4), C5(H5), C10(H10), C11(H11), C16(H16), C17(H17), C22(H22), C23(H23),
 C28(H28), C29(H29), C34(H34), C35(H35), C40(H40), C41(H41), C46(H46), C47(H47)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C7(H7A,H7B), C8(H8A,H8B), C13(H13A,H13B), C14(H14A,
 H14B), C19(H19A,H19B), C20(H20A,H20B), C25(H25A,H25B), C26(H26A,H26B),
 C31(H31A,H31B), C32(H32A,H32B), C37(H37A,H37B), C38(H38A,H38B), C43(H43A,H43B),
  C44(H44A,H44B)
6.c Aromatic/amide H refined with riding coordinates:
 C50(H50), C51(H51), C52(H52), C54(H54), C56(H56), C56A(H56A), C57(H57),
 C57A(H57A), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64)
6.d Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C49A(H49D,H49E,H49F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.8682(2) 0.37838(15) 0.91132(18) 0.0395(9) Uani 1 1 d . . . . .
H1A H 0.9224 0.3896 0.9376 0.047 Uiso 1 1 calc R . . . .
H1B H 0.8569 0.3500 0.9344 0.047 Uiso 1 1 calc R . . . .
C2 C 0.8550(2) 0.47795(13) 0.79259(18) 0.0343(8) Uani 1 1 d . . . . .
H2A H 0.9093 0.4874 0.8215 0.041 Uiso 1 1 calc R . . . .
H2B H 0.8373 0.5007 0.7546 0.041 Uiso 1 1 calc R . . . .
C3 C 0.7557(2) 0.41249(14) 0.93306(16) 0.0324(8) Uani 1 1 d . . . . .
C4 C 0.8285(2) 0.46937(13) 0.89753(16) 0.0299(7) Uani 1 1 d . . . . .
H4 H 0.8843 0.4789 0.9240 0.036 Uiso 1 1 calc R . . . .
C5 C 0.7697(2) 0.49790(13) 0.91988(17) 0.0308(7) Uani 1 1 d . . . . .
H5 H 0.7978 0.5198 0.9582 0.037 Uiso 1 1 calc R . . . .
C6 C 0.7447(2) 0.51884(13) 0.81011(18) 0.0332(8) Uani 1 1 d . . . . .
C7 C 0.6793(2) 0.46792(13) 0.97553(16) 0.0308(7) Uani 1 1 d . . . . .
H7A H 0.7052 0.4937 1.0085 0.037 Uiso 1 1 calc R . . . .
H7B H 0.6774 0.4375 0.9996 0.037 Uiso 1 1 calc R . . . .
C8 C 0.6723(2) 0.56697(14) 0.8648(2) 0.0371(8) Uani 1 1 d . . . . .
H8A H 0.6659 0.5899 0.8283 0.045 Uiso 1 1 calc R . . . .
H8B H 0.6988 0.5850 0.9065 0.045 Uiso 1 1 calc R . . . .
C9 C 0.5345(2) 0.45779(13) 0.93850(16) 0.0282(7) Uani 1 1 d . . . . .
C10 C 0.5786(2) 0.53472(12) 0.91650(16) 0.0265(7) Uani 1 1 d . . . . .
H10 H 0.6021 0.5575 0.9547 0.032 Uiso 1 1 calc R . . . .
C11 C 0.4866(2) 0.53501(12) 0.89044(15) 0.0261(7) Uani 1 1 d . . . . .
H11 H 0.4670 0.5619 0.9111 0.031 Uiso 1 1 calc R . . . .
C12 C 0.5265(2) 0.55703(13) 0.80495(17) 0.0318(8) Uani 1 1 d . . . . .
C13 C 0.3906(2) 0.47118(14) 0.90305(16) 0.0322(8) Uani 1 1 d . . . . .
H13A H 0.3655 0.4983 0.9178 0.039 Uiso 1 1 calc R . . . .
H13B H 0.3958 0.4428 0.9325 0.039 Uiso 1 1 calc R . . . .
C14 C 0.3829(2) 0.55782(13) 0.77695(17) 0.0317(8) Uani 1 1 d . . . . .
H14A H 0.3609 0.5787 0.8024 0.038 Uiso 1 1 calc R . . . .
H14B H 0.3848 0.5778 0.7401 0.038 Uiso 1 1 calc R . . . .
C15 C 0.3154(2) 0.40924(13) 0.81907(16) 0.0295(7) Uani 1 1 d . . . . .
C16 C 0.2902(2) 0.49267(13) 0.78837(16) 0.0294(7) Uani 1 1 d . . . . .
H16 H 0.2664 0.5174 0.8087 0.035 Uiso 1 1 calc R . . . .
C17 C 0.2267(2) 0.46038(13) 0.73674(17) 0.0313(8) Uani 1 1 d . . . . .
H17 H 0.1729 0.4669 0.7360 0.038 Uiso 1 1 calc R . . . .
C18 C 0.2923(2) 0.50836(13) 0.68405(16) 0.0303(8) Uani 1 1 d . . . . .
C19 C 0.2036(2) 0.36690(14) 0.73370(18) 0.0368(8) Uani 1 1 d . . . . .
H19A H 0.1488 0.3753 0.7272 0.044 Uiso 1 1 calc R . . . .
H19B H 0.2216 0.3404 0.7669 0.044 Uiso 1 1 calc R . . . .
C20 C 0.1741(2) 0.46212(14) 0.61082(18) 0.0389(9) Uani 1 1 d . . . . .
H20A H 0.1764 0.4864 0.5783 0.047 Uiso 1 1 calc R . . . .
H20B H 0.1212 0.4643 0.6124 0.047 Uiso 1 1 calc R . . . .
C21 C 0.2334(2) 0.30276(14) 0.66679(19) 0.0382(9) Uani 1 1 d . . . . .
C22 C 0.1542(2) 0.36868(14) 0.60829(18) 0.0359(8) Uani 1 1 d . . . . .
H22 H 0.0991 0.3735 0.6051 0.043 Uiso 1 1 calc R . . . .
C23 C 0.1588(2) 0.32879(14) 0.55858(18) 0.0356(8) Uani 1 1 d . . . . .
H23 H 0.1058 0.3149 0.5317 0.043 Uiso 1 1 calc R . . . .
C24 C 0.2021(2) 0.40528(14) 0.53464(18) 0.0357(8) Uani 1 1 d . . . . .
C25 C 0.2122(3) 0.24107(15) 0.5783(2) 0.0426(9) Uani 1 1 d . . . . .
H25A H 0.2303 0.2188 0.6168 0.051 Uiso 1 1 calc R . . . .
H25B H 0.1580 0.2313 0.5496 0.051 Uiso 1 1 calc R . . . .
C26 C 0.1902(2) 0.33744(15) 0.45556(18) 0.0407(9) Uani 1 1 d . . . . .
H26A H 0.1377 0.3231 0.4306 0.049 Uiso 1 1 calc R . . . .
H26B H 0.1974 0.3655 0.4299 0.049 Uiso 1 1 calc R . . . .
C27 C 0.3259(2) 0.20312(13) 0.56291(18) 0.0348(8) Uani 1 1 d . . . . .
C28 C 0.2388(2) 0.24866(14) 0.47280(18) 0.0337(8) Uani 1 1 d . . . . .
H28 H 0.1839 0.2375 0.4463 0.040 Uiso 1 1 calc R . . . .
C29 C 0.3007(2) 0.22193(14) 0.45178(17) 0.0331(8) Uani 1 1 d . . . . .
H29 H 0.2754 0.1983 0.4149 0.040 Uiso 1 1 calc R . . . .
C30 C 0.3058(2) 0.30744(15) 0.43556(18) 0.0374(8) Uani 1 1 d . . . . .
C31 C 0.4066(2) 0.15865(13) 0.51248(19) 0.0343(8) Uani 1 1 d . . . . .
H31A H 0.3818 0.1374 0.4735 0.041 Uiso 1 1 calc R . . . .
H31B H 0.4180 0.1380 0.5520 0.041 Uiso 1 1 calc R . . . .
C32 C 0.3859(2) 0.25509(15) 0.39206(19) 0.0398(9) Uani 1 1 d . . . . .
H32A H 0.3614 0.2286 0.3598 0.048 Uiso 1 1 calc R . . . .
H32B H 0.3848 0.2856 0.3673 0.048 Uiso 1 1 calc R . . . .
C33 C 0.5515(2) 0.16593(12) 0.56221(16) 0.0300(7) Uani 1 1 d . . . . .
C34 C 0.4899(2) 0.19106(13) 0.45186(16) 0.0298(7) Uani 1 1 d . . . . .
H34 H 0.4633 0.1670 0.4158 0.036 Uiso 1 1 calc R . . . .
C35 C 0.5806(2) 0.19105(13) 0.47234(16) 0.0305(7) Uani 1 1 d . . . . .
H35 H 0.5973 0.1670 0.4459 0.037 Uiso 1 1 calc R . . . .
C36 C 0.5306(2) 0.26948(13) 0.43238(16) 0.0313(8) Uani 1 1 d . . . . .
C37 C 0.6919(2) 0.15984(13) 0.57695(17) 0.0325(8) Uani 1 1 d . . . . .
H37A H 0.6924 0.1361 0.6111 0.039 Uiso 1 1 calc R . . . .
H37B H 0.7092 0.1422 0.5457 0.039 Uiso 1 1 calc R . . . .
C38 C 0.6747(2) 0.25730(15) 0.46368(17) 0.0361(8) Uani 1 1 d . . . . .
H38A H 0.6688 0.2872 0.4366 0.043 Uiso 1 1 calc R . . . .
H38B H 0.6973 0.2312 0.4451 0.043 Uiso 1 1 calc R . . . .
C39 C 0.7764(2) 0.20818(13) 0.67404(17) 0.0323(8) Uani 1 1 d . . . . .
C40 C 0.7824(2) 0.23017(13) 0.57265(17) 0.0323(8) Uani 1 1 d . . . . .
H40 H 0.8080 0.2104 0.5482 0.039 Uiso 1 1 calc R . . . .
C41 C 0.8440(2) 0.26110(14) 0.62916(17) 0.0343(8) Uani 1 1 d . . . . .
H41 H 0.8991 0.2538 0.6340 0.041 Uiso 1 1 calc R . . . .
C42 C 0.7567(2) 0.31476(14) 0.55008(17) 0.0327(8) Uani 1 1 d . . . . .
C43 C 0.8837(2) 0.25697(14) 0.75417(18) 0.0404(9) Uani 1 1 d . . . . .
H43A H 0.9384 0.2538 0.7570 0.048 Uiso 1 1 calc R . . . .
H43B H 0.8761 0.2324 0.7842 0.048 Uiso 1 1 calc R . . . .
C44 C 0.8724(2) 0.35426(15) 0.63774(18) 0.0388(9) Uani 1 1 d . . . . .
H44A H 0.9277 0.3450 0.6473 0.047 Uiso 1 1 calc R . . . .
H44B H 0.8582 0.3814 0.6053 0.047 Uiso 1 1 calc R . . . .
C45 C 0.8503(2) 0.31365(14) 0.82785(17) 0.0344(8) Uani 1 1 d . . . . .
C46 C 0.9105(2) 0.34982(13) 0.76192(16) 0.0314(8) Uani 1 1 d . . . . .
H46 H 0.9665 0.3433 0.7687 0.038 Uiso 1 1 calc R . . . .
C47 C 0.9036(2) 0.38869(13) 0.81175(16) 0.0313(8) Uani 1 1 d . . . . .
H47 H 0.9565 0.4010 0.8417 0.038 Uiso 1 1 calc R . . . .
C48 C 0.8393(2) 0.41786(14) 0.70334(17) 0.0326(8) Uani 1 1 d . . . . .
C49 C 0.5966(10) 0.2062(6) 0.7546(9) 0.114(5) Uani 0.724(6) 1 d . . P A 1
H49A H 0.5438 0.1927 0.7442 0.172 Uiso 0.724(6) 1 calc GR . P A 1
H49B H 0.6187 0.2170 0.8005 0.172 Uiso 0.724(6) 1 calc GR . P A 1
H49C H 0.6304 0.1807 0.7479 0.172 Uiso 0.724(6) 1 calc GR . P A 1
C49A C 0.625(3) 0.221(2) 0.766(3) 0.114(5) Uani 0.276(6) 1 d . . P A 2
H49D H 0.5880 0.2179 0.7874 0.172 Uiso 0.276(6) 1 calc GR . P A 2
H49E H 0.6736 0.2370 0.7963 0.172 Uiso 0.276(6) 1 calc GR . P A 2
H49F H 0.6380 0.1888 0.7537 0.172 Uiso 0.276(6) 1 calc GR . P A 2
C50 C 0.5231(4) 0.2536(2) 0.6596(3) 0.0745(15) Uani 1 1 d . . . . .
H50 H 0.4825 0.2310 0.6562 0.089 Uiso 1 1 calc R . . . .
C51 C 0.6479(4) 0.2839(4) 0.7136(4) 0.114(3) Uani 1 1 d . . . . .
H51 H 0.6974 0.2822 0.7494 0.137 Uiso 1 1 calc R . . . .
C52 C 0.5105(4) 0.2904(3) 0.6119(3) 0.0859(18) Uani 1 1 d . . . . .
H52 H 0.4609 0.2908 0.5761 0.103 Uiso 1 1 calc R . . . .
C53 C 0.5624(5) 0.3248(3) 0.6128(4) 0.0893(19) Uani 1 1 d . . . . .
C54 C 0.6333(6) 0.3217(4) 0.6652(5) 0.120(3) Uani 1 1 d . . . . .
H54 H 0.6734 0.3450 0.6694 0.144 Uiso 1 1 calc R . . . .
C56 C 0.5335(6) 0.3607(4) 0.5553(4) 0.076(2) Uani 0.724(6) 1 d . . P A 1
H56 H 0.4828 0.3557 0.5219 0.091 Uiso 0.724(6) 1 calc R . P A 1
C56A C 0.5926(10) 0.3664(7) 0.5930(8) 0.050(4) Uani 0.276(6) 1 d . . P A 2
H56A H 0.6432 0.3807 0.6140 0.060 Uiso 0.276(6) 1 calc R . P A 2
C57 C 0.5744(6) 0.3974(4) 0.5500(5) 0.075(2) Uani 0.724(6) 1 d . . P A 1
H57 H 0.6245 0.4027 0.5840 0.090 Uiso 0.724(6) 1 calc R . P A 1
C57A C 0.5288(19) 0.3826(12) 0.5330(13) 0.075(2) Uani 0.276(6) 1 d . . P A 2
H57A H 0.4791 0.3666 0.5164 0.090 Uiso 0.276(6) 1 calc R . P A 2
C58 C 0.5483(4) 0.4313(2) 0.4950(3) 0.0792(15) Uani 1 1 d . U . . .
C59 C 0.4831(4) 0.4300(2) 0.4382(3) 0.0816(16) Uani 1 1 d . . . . .
H59 H 0.4454 0.4051 0.4341 0.098 Uiso 1 1 calc R . . . .
C60 C 0.4670(6) 0.4623(3) 0.3856(4) 0.114(3) Uani 1 1 d . . . . .
H60 H 0.4208 0.4566 0.3476 0.137 Uiso 1 1 calc R . . . .
C61 C 0.5085(5) 0.4978(4) 0.3848(4) 0.105(2) Uani 1 1 d . . . . .
C62 C 0.5758(5) 0.5050(2) 0.4362(4) 0.0931(18) Uani 1 1 d . U . . .
H62 H 0.6085 0.5315 0.4347 0.112 Uiso 1 1 calc R . . . .
C63 C 0.6030(5) 0.4730(3) 0.4969(4) 0.1038(19) Uani 1 1 d . U . . .
H63 H 0.6508 0.4788 0.5334 0.125 Uiso 1 1 calc R . . . .
C64 C 0.4830(6) 0.5278(4) 0.3225(5) 0.123(3) Uani 1 1 d . U . . .
H64 H 0.4373 0.5174 0.2867 0.148 Uiso 0.724(6) 1 calc R . P A 1
C65 C 0.5200(6) 0.5683(3) 0.3138(4) 0.104(2) Uani 1 1 d D U . . .
C66 C 0.4815(8) 0.5892(4) 0.2432(5) 0.113(3) Uani 0.724(6) 1 d D . P A 1
C66A C 0.452(2) 0.5636(13) 0.2921(16) 0.113(3) Uani 0.276(6) 1 d D . P A 2
C67 C 0.5816(7) 0.5976(5) 0.3539(7) 0.102(3) Uani 0.724(6) 1 d . . P A 1
C67A C 0.5691(17) 0.6046(11) 0.3023(16) 0.097(8) Uani 0.276(6) 1 d . . P A 2
Cl0A Cl 0.0122(3) 0.2786(3) 0.5903(3) 0.073(3) Uani 0.227(5) 1 d . . P B 2
Cl1 Cl 0.82485(7) 0.44850(5) 1.13208(6) 0.0598(3) Uani 1 1 d . . . . .
Cl2 Cl 0.94997(6) 0.51850(6) 1.06181(5) 0.0706(4) Uani 1 1 d . . . . .
Cl3 Cl 0.77866(7) 0.57865(5) 1.07684(7) 0.0623(3) Uani 1 1 d . . . . .
Cl4 Cl 0.95547(7) 0.55023(6) 1.23020(6) 0.0723(4) Uani 1 1 d . . . . .
Cl5 Cl 1.02921(10) 0.28911(9) 0.92527(11) 0.1189(7) Uani 1 1 d . . . . .
Cl6 Cl 0.05506(15) 0.27185(14) 0.6575(2) 0.1629(19) Uani 0.773(5) 1 d . . P B 1
N1 N 0.81346(18) 0.41795(11) 0.90785(15) 0.0343(7) Uani 1 1 d . . . . .
N2 N 0.80428(18) 0.48365(11) 0.82841(14) 0.0332(7) Uani 1 1 d . . . . .
N3 N 0.72652(17) 0.45871(11) 0.93716(14) 0.0317(6) Uani 1 1 d . . . . .
N4 N 0.72236(18) 0.52615(11) 0.86200(15) 0.0342(7) Uani 1 1 d . . . . .
N5 N 0.59866(17) 0.48350(10) 0.93610(14) 0.0286(6) Uani 1 1 d . . . . .
N6 N 0.59425(17) 0.55150(11) 0.86036(14) 0.0327(7) Uani 1 1 d . . . . .
N7 N 0.46883(17) 0.48672(11) 0.90942(14) 0.0301(6) Uani 1 1 d . . . . .
N8 N 0.46319(17) 0.54329(11) 0.81940(13) 0.0298(6) Uani 1 1 d . . . . .
N9 N 0.33910(17) 0.45732(11) 0.83629(14) 0.0321(7) Uani 1 1 d . . . . .
N10 N 0.33095(17) 0.51636(11) 0.75052(14) 0.0311(6) Uani 1 1 d . . . . .
N11 N 0.25319(18) 0.40995(11) 0.75852(14) 0.0335(7) Uani 1 1 d . . . . .
N12 N 0.23309(18) 0.47477(11) 0.67514(14) 0.0332(7) Uani 1 1 d . . . . .
N13 N 0.20466(19) 0.34869(11) 0.67177(15) 0.0366(7) Uani 1 1 d . . . . .
N14 N 0.18450(19) 0.41251(12) 0.58878(15) 0.0375(7) Uani 1 1 d . . . . .
N15 N 0.21110(19) 0.29176(12) 0.60081(16) 0.0379(7) Uani 1 1 d . . . . .
N16 N 0.19192(19) 0.35585(12) 0.51842(15) 0.0375(7) Uani 1 1 d . . . . .
N17 N 0.26348(19) 0.23541(12) 0.54234(16) 0.0385(7) Uani 1 1 d . . . . .
N18 N 0.24984(18) 0.30059(11) 0.46185(15) 0.0354(7) Uani 1 1 d . . . . .
N19 N 0.35139(18) 0.19709(11) 0.51180(14) 0.0336(7) Uani 1 1 d . . . . .
N20 N 0.33876(19) 0.26268(12) 0.43240(16) 0.0393(7) Uani 1 1 d . . . . .
N21 N 0.48048(17) 0.17757(11) 0.51240(14) 0.0305(6) Uani 1 1 d . . . . .
N22 N 0.46732(18) 0.24207(11) 0.43060(15) 0.0355(7) Uani 1 1 d . . . . .
N23 N 0.61080(17) 0.17750(11) 0.54170(13) 0.0298(6) Uani 1 1 d . . . . .
N24 N 0.59722(18) 0.24177(11) 0.45949(15) 0.0354(7) Uani 1 1 d . . . . .
N25 N 0.74712(18) 0.19897(11) 0.60763(14) 0.0326(7) Uani 1 1 d . . . . .
N26 N 0.72976(18) 0.26776(11) 0.53105(14) 0.0347(7) Uani 1 1 d . . . . .
N27 N 0.82962(19) 0.24599(12) 0.68712(14) 0.0369(7) Uani 1 1 d . . . . .
N28 N 0.82170(19) 0.31196(11) 0.60864(14) 0.0367(7) Uani 1 1 d . . . . .
N29 N 0.87268(19) 0.30642(11) 0.77600(14) 0.0365(7) Uani 1 1 d . . . . .
N30 N 0.86647(19) 0.37187(12) 0.69792(14) 0.0364(7) Uani 1 1 d . . . . .
N31 N 0.86417(18) 0.36224(11) 0.84754(14) 0.0347(7) Uani 1 1 d . . . . .
N32 N 0.85596(18) 0.42779(11) 0.76887(13) 0.0326(7) Uani 1 1 d . . . . .
N33 N 0.5914(3) 0.2509(2) 0.7087(2) 0.0792(13) Uani 1 1 d . . . . .
N34 N 0.4528(9) 0.6083(5) 0.1910(7) 0.184(5) Uani 0.724(6) 1 d . . P A 1
N34A N 0.400(2) 0.5488(14) 0.2524(18) 0.184(5) Uani 0.276(6) 1 d D . P A 2
N35 N 0.6300(7) 0.6220(5) 0.3851(7) 0.163(5) Uani 0.724(6) 1 d . . P A 1
N35A N 0.6066(18) 0.6315(13) 0.3063(17) 0.163(5) Uani 0.276(6) 1 d . . P A 2
O1 O 0.72785(17) 0.35285(10) 0.51977(13) 0.0440(7) Uani 1 1 d . . . . .
O2 O 0.52686(17) 0.31218(10) 0.41148(13) 0.0437(6) Uani 1 1 d . . . . .
O3 O 0.32367(18) 0.34716(10) 0.41742(15) 0.0493(7) Uani 1 1 d . . . . .
O4 O 0.22370(18) 0.43758(11) 0.50533(14) 0.0488(7) Uani 1 1 d . . . . .
O5 O 0.30795(16) 0.52775(10) 0.63997(12) 0.0393(6) Uani 1 1 d . . . . .
O6 O 0.52252(17) 0.57241(11) 0.75088(13) 0.0449(7) Uani 1 1 d . . . . .
O7 O 0.71737(17) 0.54046(11) 0.75731(13) 0.0481(7) Uani 1 1 d . . . . .
O8 O 0.80445(18) 0.44576(11) 0.65687(13) 0.0498(7) Uani 1 1 d . . . . .
O9 O 0.35552(17) 0.18309(10) 0.61712(13) 0.0441(7) Uani 1 1 d . . . . .
O10 O 0.27227(19) 0.27602(11) 0.71341(14) 0.0513(7) Uani 1 1 d . . . . .
O11 O 0.55993(16) 0.14815(9) 0.61614(12) 0.0371(6) Uani 1 1 d . . . . .
O12 O 0.34381(16) 0.37232(10) 0.85183(13) 0.0408(6) Uani 1 1 d . . . . .
O13 O 0.75762(17) 0.18624(10) 0.71457(12) 0.0434(6) Uani 1 1 d . . . . .
O14 O 0.53675(15) 0.41775(9) 0.96420(12) 0.0374(6) Uani 1 1 d . . . . .
O15 O 0.81989(17) 0.28243(11) 0.85148(14) 0.0477(7) Uani 1 1 d . . . . .
O16 O 0.73537(16) 0.37349(10) 0.95026(14) 0.0427(6) Uani 1 1 d . . . . .
Zn1 Zn 0.87952(3) 0.52319(2) 1.12686(2) 0.05118(16) Uani 1 1 d . . . . .
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
H1A C1 H1B 107.7 . . ?
N1 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
N31 C1 H1A 108.9 . . ?
N31 C1 H1B 108.9 . . ?
N31 C1 N1 113.5(3) . . ?
H2A C2 H2B 107.7 . . ?
N2 C2 H2A 108.9 . . ?
N2 C2 H2B 108.9 . . ?
N2 C2 N32 113.3(3) . . ?
N32 C2 H2A 108.9 . . ?
N32 C2 H2B 108.9 . . ?
N3 C3 N1 107.9(3) . . ?
O16 C3 N1 126.0(3) . . ?
O16 C3 N3 126.1(3) . . ?
C5 C4 H4 111.7 . . ?
N1 C4 H4 111.7 . . ?
N1 C4 C5 103.3(3) . . ?
N1 C4 N2 114.6(3) . . ?
N2 C4 H4 111.7 . . ?
N2 C4 C5 103.2(3) . . ?
C4 C5 H5 111.6 . . ?
N3 C5 C4 103.5(3) . . ?
N3 C5 H5 111.6 . . ?
N4 C5 C4 103.8(3) . . ?
N4 C5 H5 111.6 . . ?
N4 C5 N3 114.3(3) . . ?
N4 C6 N2 108.3(3) . . ?
O7 C6 N2 126.3(3) . . ?
O7 C6 N4 125.4(3) . . ?
H7A C7 H7B 107.7 . . ?
N3 C7 H7A 108.8 . . ?
N3 C7 H7B 108.8 . . ?
N3 C7 N5 113.7(3) . . ?
N5 C7 H7A 108.8 . . ?
N5 C7 H7B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N4 C8 H8A 108.9 . . ?
N4 C8 H8B 108.9 . . ?
N4 C8 N6 113.5(3) . . ?
N6 C8 H8A 108.9 . . ?
N6 C8 H8B 108.9 . . ?
N7 C9 N5 107.5(3) . . ?
O14 C9 N5 126.0(3) . . ?
O14 C9 N7 126.4(3) . . ?
C11 C10 H10 111.2 . . ?
N5 C10 H10 111.2 . . ?
N5 C10 C11 103.1(3) . . ?
N6 C10 H10 111.2 . . ?
N6 C10 C11 103.3(3) . . ?
N6 C10 N5 116.2(3) . . ?
C10 C11 H11 111.5 . . ?
N7 C11 C10 102.8(3) . . ?
N7 C11 H11 111.5 . . ?
N7 C11 N8 116.0(3) . . ?
N8 C11 C10 102.8(3) . . ?
N8 C11 H11 111.5 . . ?
N8 C12 N6 108.8(3) . . ?
O6 C12 N6 126.0(3) . . ?
O6 C12 N8 125.1(3) . . ?
H13A C13 H13B 107.7 . . ?
N7 C13 H13A 108.8 . . ?
N7 C13 H13B 108.8 . . ?
N7 C13 N9 113.8(3) . . ?
N9 C13 H13A 108.8 . . ?
N9 C13 H13B 108.8 . . ?
H14A C14 H14B 107.8 . . ?
N8 C14 H14A 108.9 . . ?
N8 C14 H14B 108.9 . . ?
N10 C14 H14A 108.9 . . ?
N10 C14 H14B 108.9 . . ?
N10 C14 N8 113.2(3) . . ?
N9 C15 N11 107.9(3) . . ?
O12 C15 N9 126.3(3) . . ?
O12 C15 N11 125.8(3) . . ?
C17 C16 H16 111.9 . . ?
N9 C16 H16 111.9 . . ?
N9 C16 C17 103.8(3) . . ?
N9 C16 N10 113.2(3) . . ?
N10 C16 H16 111.9 . . ?
N10 C16 C17 103.7(3) . . ?
C16 C17 H17 111.9 . . ?
N11 C17 C16 103.1(3) . . ?
N11 C17 H17 111.9 . . ?
N12 C17 C16 102.8(3) . . ?
N12 C17 H17 111.9 . . ?
N12 C17 N11 114.6(3) . . ?
N12 C18 N10 108.1(3) . . ?
O5 C18 N10 126.1(3) . . ?
O5 C18 N12 125.7(3) . . ?
H19A C19 H19B 107.8 . . ?
N11 C19 H19A 109.0 . . ?
N11 C19 H19B 109.0 . . ?
N11 C19 N13 113.0(3) . . ?
N13 C19 H19A 109.0 . . ?
N13 C19 H19B 109.0 . . ?
H20A C20 H20B 107.7 . . ?
N12 C20 H20A 108.9 . . ?
N12 C20 H20B 108.9 . . ?
N12 C20 N14 113.3(3) . . ?
N14 C20 H20A 108.9 . . ?
N14 C20 H20B 108.9 . . ?
N13 C21 N15 108.3(3) . . ?
O10 C21 N13 125.7(4) . . ?
O10 C21 N15 126.1(4) . . ?
C23 C22 H22 111.7 . . ?
N13 C22 H22 111.7 . . ?
N13 C22 C23 103.2(3) . . ?
N14 C22 H22 111.7 . . ?
N14 C22 C23 103.3(3) . . ?
N14 C22 N13 114.7(3) . . ?
C22 C23 H23 111.9 . . ?
N15 C23 C22 103.4(3) . . ?
N15 C23 H23 111.9 . . ?
N15 C23 N16 114.2(3) . . ?
N16 C23 C22 103.0(3) . . ?
N16 C23 H23 111.9 . . ?
N14 C24 N16 108.1(3) . . ?
O4 C24 N14 125.8(4) . . ?
O4 C24 N16 126.1(3) . . ?
H25A C25 H25B 107.9 . . ?
N15 C25 H25A 109.1 . . ?
N15 C25 H25B 109.1 . . ?
N17 C25 H25A 109.1 . . ?
N17 C25 H25B 109.1 . . ?
N17 C25 N15 112.3(3) . . ?
H26A C26 H26B 107.6 . . ?
N16 C26 H26A 108.8 . . ?
N16 C26 H26B 108.8 . . ?
N18 C26 H26A 108.8 . . ?
N18 C26 H26B 108.8 . . ?
N18 C26 N16 114.0(3) . . ?
N17 C27 N19 108.0(3) . . ?
O9 C27 N17 126.9(3) . . ?
O9 C27 N19 125.1(4) . . ?
C29 C28 H28 111.8 . . ?
N17 C28 H28 111.8 . . ?
N17 C28 C29 103.3(3) . . ?
N18 C28 H28 111.8 . . ?
N18 C28 C29 103.6(3) . . ?
N18 C28 N17 113.8(3) . . ?
C28 C29 H29 112.0 . . ?
N19 C29 C28 103.2(3) . . ?
N19 C29 H29 112.0 . . ?
N19 C29 N20 114.0(3) . . ?
N20 C29 C28 102.8(3) . . ?
N20 C29 H29 112.0 . . ?
N20 C30 N18 108.6(3) . . ?
O3 C30 N18 126.1(4) . . ?
O3 C30 N20 125.3(4) . . ?
H31A C31 H31B 107.7 . . ?
N19 C31 H31A 108.9 . . ?
N19 C31 H31B 108.9 . . ?
N19 C31 N21 113.4(3) . . ?
N21 C31 H31A 108.9 . . ?
N21 C31 H31B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
N20 C32 H32A 108.9 . . ?
N20 C32 H32B 108.9 . . ?
N22 C32 H32A 108.9 . . ?
N22 C32 H32B 108.9 . . ?
N22 C32 N20 113.2(3) . . ?
N23 C33 N21 108.3(3) . . ?
O11 C33 N21 125.6(3) . . ?
O11 C33 N23 126.1(3) . . ?
C35 C34 H34 111.8 . . ?
N21 C34 H34 111.8 . . ?
N21 C34 C35 103.2(3) . . ?
N21 C34 N22 114.2(3) . . ?
N22 C34 H34 111.8 . . ?
N22 C34 C35 103.4(3) . . ?
C34 C35 H35 111.6 . . ?
N23 C35 C34 103.6(3) . . ?
N23 C35 H35 111.6 . . ?
N23 C35 N24 114.7(3) . . ?
N24 C35 C34 103.0(3) . . ?
N24 C35 H35 111.6 . . ?
N24 C36 N22 108.8(3) . . ?
O2 C36 N22 125.0(3) . . ?
O2 C36 N24 126.2(3) . . ?
H37A C37 H37B 107.8 . . ?
N23 C37 H37A 108.9 . . ?
N23 C37 H37B 108.9 . . ?
N25 C37 H37A 108.9 . . ?
N25 C37 H37B 108.9 . . ?
N25 C37 N23 113.2(3) . . ?
H38A C38 H38B 107.7 . . ?
N24 C38 H38A 108.9 . . ?
N24 C38 H38B 108.9 . . ?
N24 C38 N26 113.3(3) . . ?
N26 C38 H38A 108.9 . . ?
N26 C38 H38B 108.9 . . ?
N27 C39 N25 108.3(3) . . ?
O13 C39 N25 125.6(3) . . ?
O13 C39 N27 126.1(3) . . ?
C41 C40 H40 111.9 . . ?
N25 C40 H40 111.9 . . ?
N25 C40 C41 102.9(3) . . ?
N25 C40 N26 114.5(3) . . ?
N26 C40 H40 111.9 . . ?
N26 C40 C41 103.0(3) . . ?
C40 C41 H41 111.8 . . ?
N27 C41 C40 103.1(3) . . ?
N27 C41 H41 111.8 . . ?
N27 C41 N28 114.3(3) . . ?
N28 C41 C40 103.3(3) . . ?
N28 C41 H41 111.8 . . ?
N26 C42 N28 108.3(3) . . ?
O1 C42 N26 125.7(3) . . ?
O1 C42 N28 126.0(3) . . ?
H43A C43 H43B 107.8 . . ?
N27 C43 H43A 108.9 . . ?
N27 C43 H43B 108.9 . . ?
N27 C43 N29 113.2(3) . . ?
N29 C43 H43A 108.9 . . ?
N29 C43 H43B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
N28 C44 H44A 108.9 . . ?
N28 C44 H44B 108.9 . . ?
N30 C44 H44A 108.9 . . ?
N30 C44 H44B 108.9 . . ?
N30 C44 N28 113.5(3) . . ?
N29 C45 N31 108.7(3) . . ?
O15 C45 N29 125.7(4) . . ?
O15 C45 N31 125.5(3) . . ?
C47 C46 H46 111.9 . . ?
N29 C46 H46 111.9 . . ?
N29 C46 C47 102.7(3) . . ?
N30 C46 H46 111.9 . . ?
N30 C46 C47 103.8(3) . . ?
N30 C46 N29 113.9(3) . . ?
C46 C47 H47 111.7 . . ?
N31 C47 C46 104.0(3) . . ?
N31 C47 H47 111.7 . . ?
N31 C47 N32 114.1(3) . . ?
N32 C47 C46 103.1(3) . . ?
N32 C47 H47 111.7 . . ?
N30 C48 N32 109.2(3) . . ?
O8 C48 N30 125.3(3) . . ?
O8 C48 N32 125.6(3) . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N33 C49 H49A 109.5 . . ?
N33 C49 H49B 109.5 . . ?
N33 C49 H49C 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
N33 C49A H49D 109.5 . . ?
N33 C49A H49E 109.5 . . ?
N33 C49A H49F 109.5 . . ?
C52 C50 H50 120.4 . . ?
N33 C50 H50 120.4 . . ?
N33 C50 C52 119.3(6) . . ?
C54 C51 H51 119.9 . . ?
N33 C51 H51 119.9 . . ?
N33 C51 C54 120.2(7) . . ?
C50 C52 H52 117.3 . . ?
C53 C52 C50 125.4(7) . . ?
C53 C52 H52 117.3 . . ?
C52 C53 C54 114.4(8) . . ?
C52 C53 C56 114.8(8) . . ?
C52 C53 C56A 158.5(11) . . ?
C54 C53 C56 130.8(8) . . ?
C54 C53 C56A 87.1(10) . . ?
C51 C54 H54 119.5 . . ?
C53 C54 C51 121.0(8) . . ?
C53 C54 H54 119.5 . . ?
C53 C56 H56 118.5 . . ?
C57 C56 C53 123.1(10) . . ?
C57 C56 H56 118.5 . . ?
C53 C56A H56A 127.8 . . ?
C53 C56A C57A 104.4(19) . . ?
C57A C56A H56A 127.8 . . ?
C56 C57 H57 118.2 . . ?
C56 C57 C58 123.7(11) . . ?
C58 C57 H57 118.2 . . ?
C56A C57A H57A 122.0 . . ?
C56A C57A C58 116(2) . . ?
C58 C57A H57A 122.0 . . ?
C57 C58 C63 117.0(7) . . ?
C59 C58 C57 130.2(8) . . ?
C59 C58 C57A 99.1(12) . . ?
C59 C58 C63 112.7(6) . . ?
C63 C58 C57A 148.2(13) . . ?
C58 C59 H59 117.3 . . ?
C58 C59 C60 125.5(8) . . ?
C60 C59 H59 117.3 . . ?
C59 C60 H60 117.6 . . ?
C61 C60 C59 124.9(10) . . ?
C61 C60 H60 117.6 . . ?
C60 C61 C62 118.5(10) . . ?
C60 C61 C64 117.4(9) . . ?
C62 C61 C64 123.8(9) . . ?
C61 C62 H62 118.2 . . ?
C61 C62 C63 123.5(7) . . ?
C63 C62 H62 118.2 . . ?
C58 C63 C62 114.8(6) . . ?
C58 C63 H63 122.6 . . ?
C62 C63 H63 122.6 . . ?
C61 C64 H64 117.4 . . ?
C65 C64 C61 125.1(9) . . ?
C65 C64 H64 117.4 . . ?
C64 C65 C66 112.5(10) . . ?
C64 C65 C67 135.4(10) . . ?
C64 C65 C67A 169.0(14) . . ?
C66A C65 C64 56.3(17) . . ?
C66A C65 C67A 131(2) . . ?
C67 C65 C66 111.9(9) . . ?
N34 C66 C65 175.5(13) . . ?
N34A C66A C65 147(5) . . ?
N35 C67 C65 178.4(15) . . ?
N35A C67A C65 165(4) . . ?
C1 N1 C4 123.1(3) . . ?
C3 N1 C1 121.6(3) . . ?
C3 N1 C4 112.7(3) . . ?
C2 N2 C4 122.7(3) . . ?
C6 N2 C2 121.2(3) . . ?
C6 N2 C4 111.8(3) . . ?
C3 N3 C5 112.3(3) . . ?
C3 N3 C7 122.0(3) . . ?
C7 N3 C5 122.3(3) . . ?
C5 N4 C8 122.5(3) . . ?
C6 N4 C5 112.6(3) . . ?
C6 N4 C8 122.9(3) . . ?
C9 N5 C7 120.9(3) . . ?
C9 N5 C10 111.6(3) . . ?
C10 N5 C7 122.3(3) . . ?
C10 N6 C8 123.2(3) . . ?
C12 N6 C8 123.8(3) . . ?
C12 N6 C10 112.5(3) . . ?
C9 N7 C11 113.3(3) . . ?
C9 N7 C13 122.5(3) . . ?
C11 N7 C13 124.0(3) . . ?
C12 N8 C11 111.3(3) . . ?
C12 N8 C14 121.0(3) . . ?
C14 N8 C11 121.9(3) . . ?
C15 N9 C13 122.3(3) . . ?
C15 N9 C16 112.5(3) . . ?
C16 N9 C13 122.7(3) . . ?
C14 N10 C16 121.0(3) . . ?
C18 N10 C14 122.7(3) . . ?
C18 N10 C16 111.7(3) . . ?
C15 N11 C17 112.0(3) . . ?
C15 N11 C19 121.1(3) . . ?
C19 N11 C17 123.0(3) . . ?
C18 N12 C17 112.9(3) . . ?
C18 N12 C20 123.2(3) . . ?
C20 N12 C17 123.0(3) . . ?
C21 N13 C19 121.8(3) . . ?
C21 N13 C22 112.6(3) . . ?
C22 N13 C19 122.7(3) . . ?
C22 N14 C20 122.7(3) . . ?
C24 N14 C20 121.7(3) . . ?
C24 N14 C22 113.0(3) . . ?
C21 N15 C23 112.2(3) . . ?
C21 N15 C25 121.5(3) . . ?
C23 N15 C25 121.7(3) . . ?
C23 N16 C26 123.0(3) . . ?
C24 N16 C23 112.3(3) . . ?
C24 N16 C26 121.9(3) . . ?
C25 N17 C28 122.7(3) . . ?
C27 N17 C25 121.5(3) . . ?
C27 N17 C28 112.5(3) . . ?
C26 N18 C28 122.2(3) . . ?
C30 N18 C26 121.9(3) . . ?
C30 N18 C28 112.1(3) . . ?
C27 N19 C29 112.7(3) . . ?
C27 N19 C31 122.1(3) . . ?
C31 N19 C29 122.8(3) . . ?
C29 N20 C32 122.1(3) . . ?
C30 N20 C29 112.7(3) . . ?
C30 N20 C32 121.9(3) . . ?
C31 N21 C34 122.2(3) . . ?
C33 N21 C31 121.1(3) . . ?
C33 N21 C34 112.0(3) . . ?
C32 N22 C34 121.1(3) . . ?
C36 N22 C32 123.9(3) . . ?
C36 N22 C34 111.8(3) . . ?
C33 N23 C35 112.1(3) . . ?
C33 N23 C37 121.7(3) . . ?
C35 N23 C37 122.2(3) . . ?
C36 N24 C35 112.7(3) . . ?
C36 N24 C38 124.1(3) . . ?
C38 N24 C35 122.3(3) . . ?
C37 N25 C40 123.8(3) . . ?
C39 N25 C37 123.2(3) . . ?
C39 N25 C40 112.8(3) . . ?
C40 N26 C38 122.1(3) . . ?
C42 N26 C38 121.0(3) . . ?
C42 N26 C40 112.5(3) . . ?
C39 N27 C41 112.5(3) . . ?
C39 N27 C43 121.2(3) . . ?
C43 N27 C41 123.1(3) . . ?
C41 N28 C44 123.5(3) . . ?
C42 N28 C41 112.3(3) . . ?
C42 N28 C44 122.8(3) . . ?
C45 N29 C43 121.9(3) . . ?
C45 N29 C46 112.5(3) . . ?
C46 N29 C43 122.1(3) . . ?
C44 N30 C46 122.6(3) . . ?
C48 N30 C44 122.6(3) . . ?
C48 N30 C46 112.1(3) . . ?
C1 N31 C47 122.0(3) . . ?
C45 N31 C1 121.9(3) . . ?
C45 N31 C47 111.8(3) . . ?
C2 N32 C47 122.1(3) . . ?
C48 N32 C2 121.8(3) . . ?
C48 N32 C47 111.6(3) . . ?
C50 N33 C49 112.3(8) . . ?
C50 N33 C49A 136(2) . . ?
C50 N33 C51 119.7(6) . . ?
C51 N33 C49 128.0(8) . . ?
C51 N33 C49A 104(2) . . ?
Cl1 Zn1 Cl3 108.32(5) . . ?
Cl2 Zn1 Cl1 110.52(6) . . ?
Cl2 Zn1 Cl3 106.45(5) . . ?
Cl2 Zn1 Cl4 111.63(5) . . ?
Cl4 Zn1 Cl1 110.24(5) . . ?
Cl4 Zn1 Cl3 109.56(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
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 N1 1.442(5) . ?
C1 N31 1.436(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 N2 1.434(5) . ?
C2 N32 1.449(5) . ?
C3 N1 1.374(5) . ?
C3 N3 1.370(5) . ?
C3 O16 1.220(4) . ?
C4 H4 0.9900 . ?
C4 C5 1.544(5) . ?
C4 N1 1.446(5) . ?
C4 N2 1.453(4) . ?
C5 H5 0.9900 . ?
C5 N3 1.452(5) . ?
C5 N4 1.442(4) . ?
C6 N2 1.380(5) . ?
C6 N4 1.360(5) . ?
C6 O7 1.214(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 N3 1.439(4) . ?
C7 N5 1.450(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 N4 1.445(5) . ?
C8 N6 1.451(5) . ?
C9 N5 1.379(4) . ?
C9 N7 1.362(5) . ?
C9 O14 1.209(4) . ?
C10 H10 0.9900 . ?
C10 C11 1.550(5) . ?
C10 N5 1.448(4) . ?
C10 N6 1.437(4) . ?
C11 H11 0.9900 . ?
C11 N7 1.440(4) . ?
C11 N8 1.460(4) . ?
C12 N6 1.363(5) . ?
C12 N8 1.362(5) . ?
C12 O6 1.228(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 N7 1.442(4) . ?
C13 N9 1.446(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 N8 1.452(4) . ?
C14 N10 1.433(5) . ?
C15 N9 1.371(5) . ?
C15 N11 1.371(5) . ?
C15 O12 1.218(4) . ?
C16 H16 0.9900 . ?
C16 C17 1.537(5) . ?
C16 N9 1.441(4) . ?
C16 N10 1.456(4) . ?
C17 H17 0.9900 . ?
C17 N11 1.458(5) . ?
C17 N12 1.449(4) . ?
C18 N10 1.365(4) . ?
C18 N12 1.364(5) . ?
C18 O5 1.224(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 N11 1.441(5) . ?
C19 N13 1.448(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 N12 1.443(5) . ?
C20 N14 1.457(5) . ?
C21 N13 1.364(5) . ?
C21 N15 1.372(5) . ?
C21 O10 1.225(5) . ?
C22 H22 0.9900 . ?
C22 C23 1.553(5) . ?
C22 N13 1.441(5) . ?
C22 N14 1.436(5) . ?
C23 H23 0.9900 . ?
C23 N15 1.441(5) . ?
C23 N16 1.442(5) . ?
C24 N14 1.356(5) . ?
C24 N16 1.371(5) . ?
C24 O4 1.232(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 N15 1.453(5) . ?
C25 N17 1.445(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 N16 1.450(5) . ?
C26 N18 1.440(5) . ?
C27 N17 1.364(5) . ?
C27 N19 1.376(5) . ?
C27 O9 1.222(4) . ?
C28 H28 0.9900 . ?
C28 C29 1.552(5) . ?
C28 N17 1.454(5) . ?
C28 N18 1.446(5) . ?
C29 H29 0.9900 . ?
C29 N19 1.444(5) . ?
C29 N20 1.447(5) . ?
C30 N18 1.365(5) . ?
C30 N20 1.360(5) . ?
C30 O3 1.228(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 N19 1.441(5) . ?
C31 N21 1.441(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 N20 1.466(5) . ?
C32 N22 1.439(5) . ?
C33 N21 1.368(5) . ?
C33 N23 1.358(5) . ?
C33 O11 1.226(4) . ?
C34 H34 0.9900 . ?
C34 C35 1.539(5) . ?
C34 N21 1.446(4) . ?
C34 N22 1.457(4) . ?
C35 H35 0.9900 . ?
C35 N23 1.446(4) . ?
C35 N24 1.449(4) . ?
C36 N22 1.358(5) . ?
C36 N24 1.352(5) . ?
C36 O2 1.229(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 N23 1.458(5) . ?
C37 N25 1.433(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 N24 1.443(5) . ?
C38 N26 1.454(5) . ?
C39 N25 1.362(4) . ?
C39 N27 1.359(5) . ?
C39 O13 1.220(4) . ?
C40 H40 0.9900 . ?
C40 C41 1.552(5) . ?
C40 N25 1.445(5) . ?
C40 N26 1.449(5) . ?
C41 H41 0.9900 . ?
C41 N27 1.448(5) . ?
C41 N28 1.449(5) . ?
C42 N26 1.363(5) . ?
C42 N28 1.370(5) . ?
C42 O1 1.224(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 N27 1.446(5) . ?
C43 N29 1.454(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 N28 1.450(5) . ?
C44 N30 1.442(5) . ?
C45 N29 1.360(5) . ?
C45 N31 1.370(5) . ?
C45 O15 1.226(4) . ?
C46 H46 0.9900 . ?
C46 C47 1.550(5) . ?
C46 N29 1.450(5) . ?
C46 N30 1.445(4) . ?
C47 H47 0.9900 . ?
C47 N31 1.440(5) . ?
C47 N32 1.454(4) . ?
C48 N30 1.356(5) . ?
C48 N32 1.371(4) . ?
C48 O8 1.225(4) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C49 N33 1.547(18) . ?
C49A H49D 0.9700 . ?
C49A H49E 0.9700 . ?
C49A H49F 0.9700 . ?
C49A N33 1.41(5) . ?
C50 H50 0.9400 . ?
C50 C52 1.392(9) . ?
C50 N33 1.294(7) . ?
C51 H51 0.9400 . ?
C51 C54 1.419(12) . ?
C51 N33 1.334(10) . ?
C52 H52 0.9400 . ?
C52 C53 1.320(9) . ?
C53 C54 1.359(11) . ?
C53 C56 1.511(12) . ?
C53 C56A 1.389(18) . ?
C54 H54 0.9400 . ?
C56 H56 0.9400 . ?
C56 C57 1.271(14) . ?
C56A H56A 0.9400 . ?
C56A C57A 1.45(3) . ?
C57 H57 0.9400 . ?
C57 C58 1.436(11) . ?
C57A H57A 0.9400 . ?
C57A C58 1.66(3) . ?
C58 C59 1.347(8) . ?
C58 C63 1.493(10) . ?
C59 H59 0.9400 . ?
C59 C60 1.379(10) . ?
C60 H60 0.9400 . ?
C60 C61 1.224(11) . ?
C61 C62 1.320(10) . ?
C61 C64 1.495(13) . ?
C62 H62 0.9400 . ?
C62 C63 1.495(11) . ?
C63 H63 0.9400 . ?
C64 H64 0.9400 . ?
C64 C65 1.333(12) . ?
C65 C66 1.535(12) . ?
C65 C66A 1.15(4) . ?
C65 C67 1.376(15) . ?
C65 C67A 1.42(3) . ?
C66 N34 1.175(14) . ?
C66A N34A 1.080(19) . ?
C67 N35 1.098(14) . ?
C67A N35A 0.97(3) . ?
Cl1 Zn1 2.2671(14) . ?
Cl2 Zn1 2.2603(12) . ?
Cl3 Zn1 2.2923(14) . ?
Cl4 Zn1 2.2658(12) . ?
