#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:21:46 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/29/7062927.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_7062927
loop_
_publ_author_name
'Sathapat, Dibyendu'
'Das, Mainak'
'Das, Manik'
'Das, Uttam Kumar'
'Bag, Arijit'
'Laha, Soumik'
'Ray, Partha Pratim'
'Samanta, Bidhan Chandra'
'Maity, Tithi'
_publ_section_title
;
 Development of a novel Cd(ii) metal complex for solvent-sensitive
 detection of Zn(ii) and Mg(ii) with the formation of
 Cd(ii)--Zn(ii)/Cd(ii)--Mg(ii) complexes and their application in
 effective Schottky devices
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1837
_journal_page_last               1849
_journal_paper_doi               10.1039/D3NJ04660E
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C82.988 H95.917 Cd2 I4 N8 O22 Zn6'
_chemical_formula_sum            'C82.99 H95.81 Cd2 I4 N8 O22 Zn6'
_chemical_formula_weight         2681.93
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-09-21
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-09-25 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.815(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.556(4)
_cell_length_b                   12.9596(14)
_cell_length_c                   27.018(3)
_cell_measurement_reflns_used    6309
_cell_measurement_temperature    148.53
_cell_measurement_theta_max      30.465
_cell_measurement_theta_min      2.189
_cell_volume                     10663(2)
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_diffrn_ambient_temperature      148.53
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI-OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1179
_diffrn_reflns_av_unetI/netI     0.1220
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            64906
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.465
_diffrn_reflns_theta_min         2.189
_exptl_absorpt_coefficient_mu    2.938
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'LIGHT GREEN'
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             5247
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.032
_refine_diff_density_max         2.108
_refine_diff_density_min         -4.410
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         15869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.2328
_refine_ls_R_factor_gt           0.1379
_refine_ls_shift/su_max          2.688
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1720P)²+434.5930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3471
_refine_ls_wR_factor_ref         0.4195
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7654
_reflns_number_total             15869
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj04660e2.cif
_cod_data_source_block           mo_pg071021_0m_a_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7062926--7062927.cif.
;
_cod_original_cell_volume        10663.5(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7062927
_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   0.910
_shelx_estimated_absorpt_t_min   0.812
_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. Others
 Sof(C26')=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C10)=Sof(H10A)=Sof(H10B)=1-FVAR(1)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
 Fixed Sof: H41(0.46769) H41A(0.53231) H50(0.55429) C1(0.41724) H1A(0.41724)
 H1B(0.41724) H1C(0.41724) C1'(0.58276) H1'A(0.58276) H1'B(0.58276)
 H1'C(0.58276) C2(0.63655) H2A(0.63655) H2B(0.63655) C2'(0.36345) H2'A(0.36345)
 H2'B(0.36345) C18'(0.49251) H18'(0.49251) C27'(0.55654) H27A(0.55654)
 H27B(0.55654) H27C(0.55654) O30(0.44101) O30'(0.55899) C35(0.62283)
 H35(0.62283) C35'(0.37717) H35A(0.37717) H35B(0.37717) C36(0.58096)
 H36(0.58096) C36'(0.41904) H36'(0.41904) C37(0.56804) H37(0.56804)
 C37'(0.43196) H37'(0.43196) C38(0.46769) C38'(0.53231) C51(0.55429)
 C51'(0.44571) C52(0.52757) C52'(0.47243) O53(0.5332) O53'(0.4668) O54(0.59734)
 O54'(0.40266) C56(0.48052) H56A(0.48052) H56B(0.48052) H56C(0.48052)
 C56'(0.51948) H56D(0.51948) H56E(0.51948) C55(0.45115) H55A(0.45115)
 H55B(0.45115) C55'(0.54885) H55C(0.54885) H55D(0.54885) H55E(0.54885)
 C3(0.4451) H3A(0.4451) H3B(0.4451) H3C(0.4451)
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C25(H25A,H25B), C32(H32A,H32B), C43(H43A,
 H43B), C44(H44A,H44B), C2(H2A,H2B), C2'(H2'A,H2'B), C35'(H35A,H35B), C56'(H56D,
 H56E), C55(H55A,H55B), C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C11(H11), C16(H16), C19(H19), C20(H20), C41(H41),
 C41(H41A), C46(H46), C48(H48), C49(H49), C50(H50), C18'(H18'), C35(H35),
 C36(H36), C36'(H36'), C37(H37), C37'(H37')
3.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C1(H1A,H1B,H1C), C1'(H1'A,H1'B,H1'C), C26(H26A,H26B,
 H26C), C26'(H26D,H26E,H26F), C27'(H27A,H27B,H27C), C56(H56A,H56B,H56C),
 C55'(H55C,H55D,H55E), C3(H3A,H3B,H3C)
;
_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
Cd1 Cd 0.26030(4) 0.52934(8) 0.37752(5) 0.0546(3) Uani 1 1 d . . . . .
Zn2 Zn 0.49837(11) 0.9572(3) 0.46313(16) 0.1137(11) Uani 1 1 d . . . . .
Zn1 Zn 0.33355(5) 0.65633(12) 0.50192(8) 0.0428(4) Uani 1 1 d . . . . .
Zn3 Zn 0.40957(5) 0.84508(19) 0.44012(8) 0.0622(6) Uani 1 1 d . . . . .
I1 I 0.29768(5) 0.50688(10) 0.31750(6) 0.0750(4) Uani 1 1 d . . . . .
I2 I 0.17816(6) 0.47598(11) 0.33963(9) 0.0957(6) Uani 1 1 d . . . . .
O3 O 0.5289(7) 0.9137(16) 0.5431(7) 0.139(8) Uani 1 1 d . . . . .
O1 O 0.2185(4) 0.7182(9) 0.3072(5) 0.059(3) Uani 1 1 d . . . . .
C4 C 0.2226(4) 0.7961(12) 0.3446(7) 0.048(3) Uani 1 1 d . . . . .
C5 C 0.1985(5) 0.8890(13) 0.3251(8) 0.061(4) Uani 1 1 d . . . . .
H5 H 0.178015 0.902558 0.282693 0.074 Uiso 1 1 calc R U . . .
C6 C 0.2046(5) 0.9610(12) 0.3678(9) 0.057(4) Uani 1 1 d . . . . .
H6 H 0.187742 1.022623 0.354527 0.068 Uiso 1 1 calc R U . . .
C7 C 0.2347(5) 0.9429(11) 0.4282(8) 0.054(4) Uani 1 1 d . . . . .
H7 H 0.239188 0.992611 0.457184 0.065 Uiso 1 1 calc R U . . .
C8 C 0.2597(4) 0.8500(8) 0.4485(6) 0.033(2) Uani 1 1 d . . . . .
C9 C 0.2530(4) 0.7744(10) 0.4057(6) 0.040(3) Uani 1 1 d . . . . .
O10 O 0.2761(3) 0.6860(7) 0.4239(5) 0.048(2) Uani 1 1 d . . . . .
C11 C 0.2904(4) 0.8401(10) 0.5139(7) 0.043(3) Uani 1 1 d . . . . .
H11 H 0.287169 0.886210 0.538333 0.052 Uiso 1 1 calc R U . . .
N12 N 0.3215(4) 0.7748(9) 0.5416(5) 0.042(2) Uani 1 1 d . . . . .
C13 C 0.3501(6) 0.7713(13) 0.6088(8) 0.059(4) Uani 1 1 d . . . . .
H13A H 0.334076 0.740775 0.624011 0.071 Uiso 1 1 calc R U . . .
H13B H 0.359255 0.842098 0.625445 0.071 Uiso 1 1 calc R U . . .
C14 C 0.3915(5) 0.7045(15) 0.6300(7) 0.067(5) Uani 1 1 d . . . . .
H14A H 0.411893 0.743197 0.624990 0.081 Uiso 1 1 calc R U . . .
H14B H 0.407143 0.684785 0.673416 0.081 Uiso 1 1 calc R U . . .
N15 N 0.3750(4) 0.6143(11) 0.5915(6) 0.058(3) Uani 1 1 d . . . . .
C16 C 0.3782(6) 0.5274(13) 0.6152(9) 0.061(4) Uani 1 1 d . . . . .
H16 H 0.394244 0.522343 0.658343 0.073 Uiso 1 1 calc R U . . .
C17 C 0.3575(6) 0.4325(13) 0.5774(9) 0.061(4) Uani 1 1 d . . . . .
C19 C 0.3490(9) 0.255(2) 0.5895(12) 0.101(8) Uani 1 1 d . . . . .
H19 H 0.355473 0.197759 0.615457 0.121 Uiso 1 1 calc R U . . .
C20 C 0.3194(10) 0.2425(14) 0.5274(17) 0.112(10) Uani 1 1 d . . . . .
H20 H 0.306595 0.177152 0.510399 0.135 Uiso 1 1 calc R U . . .
C21 C 0.3087(6) 0.3297(12) 0.4898(9) 0.063(4) Uani 1 1 d . . . . .
C22 C 0.3274(6) 0.4250(12) 0.5157(8) 0.059(4) Uani 1 1 d . . . . .
O23 O 0.3159(4) 0.5084(8) 0.4800(5) 0.058(3) Uani 1 1 d . . . . .
O24 O 0.2816(8) 0.3325(10) 0.4281(8) 0.118(7) Uani 1 1 d . . . . .
C25 C 0.2668(10) 0.229(2) 0.4038(18) 0.087(13) Uani 0.62(5) 1 d . . P A 1
H25A H 0.242564 0.206043 0.405847 0.104 Uiso 0.62(5) 1 calc R U P A 1
H25B H 0.291148 0.178233 0.425277 0.104 Uiso 0.62(5) 1 calc R U P A 1
C28 C 0.4049(6) 0.6525(18) 0.4854(9) 0.079(6) Uani 1 1 d . . . . .
O29 O 0.3741(3) 0.6986(9) 0.4802(5) 0.057(3) Uani 1 1 d . . . . .
C31 C 0.6013(5) 0.7773(18) 0.5250(9) 0.083(6) Uani 1 1 d . . . . .
H31A H 0.630288 0.754683 0.537156 0.125 Uiso 1 1 calc R U . . .
H31B H 0.591507 0.732770 0.544174 0.125 Uiso 1 1 calc R U . . .
H31C H 0.603093 0.848792 0.538080 0.125 Uiso 1 1 calc R U . . .
C32 C 0.5683(6) 0.7705(16) 0.4551(9) 0.070(5) Uani 1 1 d . . . . .
H32A H 0.579108 0.810308 0.435100 0.084 Uiso 1 1 calc R U . . .
H32B H 0.564259 0.697743 0.441591 0.084 Uiso 1 1 calc R U . . .
O33 O 0.5273(3) 0.8130(9) 0.4395(4) 0.056(3) Uani 1 1 d . . . . .
C34 C 0.4913(5) 0.7939(19) 0.3833(7) 0.078(6) Uani 1 1 d . . . . .
C39 C 0.4496(4) 0.8183(16) 0.3752(5) 0.059(5) Uani 1 1 d . . . . .
O40 O 0.4532(3) 0.8625(9) 0.4197(4) 0.056(3) Uani 1 1 d . . . . .
C41 C 0.3683(7) 0.802(2) 0.3074(8) 0.091(7) Uani 1 1 d . . . . .
H41 H 0.344931 0.780108 0.267622 0.109 Uiso 0.4677 1 calc R U P B 1
H41A H 0.343343 0.804810 0.266006 0.109 Uiso 0.5323 1 calc R U P C 2
N42 N 0.3624(4) 0.8195(13) 0.3485(6) 0.063(4) Uani 1 1 d . . . . .
C43 C 0.3185(5) 0.8291(13) 0.3325(7) 0.054(4) Uani 1 1 d . . . . .
H43A H 0.310588 0.766060 0.344629 0.065 Uiso 1 1 calc R U . . .
H43B H 0.297224 0.838122 0.287817 0.065 Uiso 1 1 calc R U . . .
C44 C 0.3174(5) 0.9220(13) 0.3655(8) 0.057(4) Uani 1 1 d . . . . .
H44A H 0.316116 0.986063 0.344557 0.068 Uiso 1 1 calc R U . . .
H44B H 0.290821 0.919098 0.364994 0.068 Uiso 1 1 calc R U . . .
N45 N 0.3561(3) 0.9224(9) 0.4275(5) 0.044(3) Uani 1 1 d . . . . .
C46 C 0.3555(5) 0.9588(11) 0.4721(8) 0.055(4) Uani 1 1 d . . . . .
H46 H 0.328046 0.982657 0.462090 0.066 Uiso 1 1 calc R U . . .
C47 C 0.3918(5) 0.9656(12) 0.5335(7) 0.049(3) Uani 1 1 d . . . . .
C48 C 0.3851(6) 0.9954(12) 0.5770(10) 0.065(5) Uani 1 1 d . . . . .
H48 H 0.355799 1.007024 0.564005 0.078 Uiso 1 1 calc R U . . .
C49 C 0.4193(7) 1.0092(14) 0.6392(9) 0.071(5) Uani 1 1 d . . . . .
H49 H 0.413066 1.029738 0.667198 0.085 Uiso 1 1 calc R U . . .
C50 C 0.4604(8) 0.9931(17) 0.6582(8) 0.080(6) Uani 1 1 d . . . . .
H50 H 0.482611 0.983848 0.700579 0.096 Uiso 0.5543 1 calc R U P D 1
C1 C 0.1779(9) 0.639(2) 0.2109(13) 0.033(6) Uiso 0.4172 1 d . . P E 1
H1A H 0.153512 0.658771 0.169269 0.050 Uiso 0.4172 1 calc R U P E 1
H1B H 0.166896 0.594842 0.228534 0.050 Uiso 0.4172 1 calc R U P E 1
H1C H 0.200168 0.602226 0.209887 0.050 Uiso 0.4172 1 calc R U P E 1
C1' C 0.1557(18) 0.685(4) 0.209(2) 0.126(17) Uiso 0.5828 1 d . . P F 2
H1'A H 0.137724 0.718752 0.168759 0.189 Uiso 0.5828 1 calc R U P F 2
H1'B H 0.136521 0.651781 0.217525 0.189 Uiso 0.5828 1 calc R U P F 2
H1'C H 0.174299 0.632394 0.208146 0.189 Uiso 0.5828 1 calc R U P F 2
C2 C 0.1946(13) 0.719(3) 0.2430(16) 0.089(10) Uiso 0.6365 1 d . . P E 1
H2A H 0.170388 0.769540 0.227751 0.107 Uiso 0.6365 1 calc R U P E 1
H2B H 0.214342 0.748827 0.233524 0.107 Uiso 0.6365 1 calc R U P E 1
C2' C 0.1756(9) 0.740(2) 0.2426(13) 0.023(5) Uiso 0.3635 1 d . . P F 2
H2'A H 0.156008 0.777380 0.249688 0.027 Uiso 0.3635 1 calc R U P F 2
H2'B H 0.183898 0.790181 0.223321 0.027 Uiso 0.3635 1 calc R U P F 2
C18' C 0.3681(7) 0.3420(18) 0.6135(10) 0.029(4) Uiso 0.4925 1 d . . P . .
H18' H 0.389807 0.345894 0.656359 0.035 Uiso 0.4925 1 calc R U P . .
C26 C 0.2516(17) 0.245(4) 0.339(2) 0.105(16) Uani 0.62(5) 1 d . . P A 1
H26A H 0.228554 0.195255 0.312570 0.158 Uiso 0.62(5) 1 calc R U P A 1
H26B H 0.276358 0.236253 0.336680 0.158 Uiso 0.62(5) 1 calc R U P A 1
H26C H 0.239879 0.315462 0.326352 0.158 Uiso 0.62(5) 1 calc R U P A 1
C26' C 0.2684(16) 0.187(4) 0.367(2) 0.048(13) Uani 0.38(5) 1 d . . P A 2
H26D H 0.247527 0.155121 0.326611 0.072 Uiso 0.38(5) 1 calc R U P A 2
H26E H 0.286447 0.133619 0.396705 0.072 Uiso 0.38(5) 1 calc R U P A 2
H26F H 0.287345 0.235104 0.363705 0.072 Uiso 0.38(5) 1 calc R U P A 2
C27' C 0.4051(11) 0.527(2) 0.4896(15) 0.055(7) Uiso 0.5565 1 d . . P G 2
H27A H 0.410595 0.507083 0.528405 0.082 Uiso 0.5565 1 calc R U P G 2
H27B H 0.428312 0.499534 0.487170 0.082 Uiso 0.5565 1 calc R U P G 2
H27C H 0.376610 0.500420 0.455699 0.082 Uiso 0.5565 1 calc R U P G 2
O30 O 0.4318(8) 0.727(2) 0.4838(11) 0.051(5) Uiso 0.441 1 d . . P G 1
O30' O 0.4239(6) 0.6788(15) 0.4619(9) 0.049(4) Uiso 0.559 1 d . . P G 2
C35 C 0.4905(8) 0.782(3) 0.3316(12) 0.070(9) Uani 0.6228 1 d . . P H 1
H35 H 0.517711 0.776794 0.336595 0.084 Uiso 0.6228 1 calc R U P H 1
C35' C 0.4933(16) 0.715(4) 0.345(2) 0.058(12) Uiso 0.3772 1 d . . P H 2
H35A H 0.513009 0.740798 0.334105 0.069 Uiso 0.3772 1 calc R U P H 2
H35B H 0.506558 0.651061 0.368752 0.069 Uiso 0.3772 1 calc R U P H 2
C36 C 0.4536(12) 0.776(3) 0.2756(14) 0.072(9) Uani 0.581 1 d . . P H 1
H36 H 0.453785 0.763437 0.241152 0.086 Uiso 0.581 1 calc R U P H 1
C36' C 0.4503(11) 0.689(5) 0.2873(18) 0.081(17) Uani 0.419 1 d . . P H 2
H36' H 0.450440 0.653221 0.256728 0.097 Uiso 0.419 1 calc R U P H 2
C37 C 0.4149(9) 0.789(2) 0.2698(11) 0.055(7) Uani 0.568 1 d . . P H 1
H37 H 0.387932 0.780638 0.230656 0.066 Uiso 0.568 1 calc R U P H 1
C37' C 0.4120(12) 0.712(3) 0.2753(16) 0.050(8) Uiso 0.432 1 d . . P H 2
H37' H 0.384968 0.687391 0.240173 0.060 Uiso 0.432 1 calc R U P H 2
C38 C 0.4133(18) 0.818(4) 0.324(2) 0.060(13) Uani 0.4677 1 d . . P H 1
C38' C 0.4149(10) 0.776(4) 0.3203(15) 0.071(17) Uani 0.5323 1 d . . P H 2
C51 C 0.4725(8) 0.989(2) 0.6153(13) 0.047(6) Uani 0.5543 1 d . . P G 1
C51' C 0.4648(10) 0.941(3) 0.6169(14) 0.037(7) Uiso 0.4457 1 d . . P G 2
C52 C 0.4391(8) 0.970(2) 0.5564(13) 0.034(6) Uani 0.5276 1 d . . P G 1
C52' C 0.4283(12) 0.931(3) 0.5502(16) 0.045(9) Uani 0.4724 1 d . . P G 2
O53 O 0.4485(5) 0.9594(15) 0.5157(7) 0.037(4) Uani 0.5332 1 d . . P G 1
O53' O 0.4424(7) 0.8895(18) 0.5188(9) 0.043(4) Uiso 0.4668 1 d . . P G 2
O54 O 0.5128(6) 0.983(2) 0.6257(8) 0.071(6) Uani 0.5973 1 d . . P G 1
O54' O 0.5022(9) 0.904(3) 0.6351(12) 0.057(7) Uani 0.4027 1 d . . P G 2
C56 C 0.5571(18) 0.859(4) 0.718(2) 0.084(12) Uiso 0.4805 1 d . . P G 1
H56A H 0.527357 0.833846 0.700395 0.125 Uiso 0.4805 1 calc R U P G 1
H56B H 0.573758 0.862707 0.762245 0.125 Uiso 0.4805 1 calc R U P G 1
H56C H 0.571777 0.812141 0.706642 0.125 Uiso 0.4805 1 calc R U P G 1
C56' C 0.5391(14) 0.914(4) 0.7008(19) 0.080(11) Uiso 0.5195 1 d . . P G 2
H56D H 0.545768 0.987138 0.712508 0.096 Uiso 0.5195 1 calc R U P G 2
H56E H 0.531013 0.880813 0.726074 0.096 Uiso 0.5195 1 calc R U P G 2
C55 C 0.5542(14) 0.974(3) 0.6908(19) 0.070(10) Uiso 0.4511 1 d . . P G 1
H55A H 0.553718 1.026760 0.716876 0.084 Uiso 0.4511 1 calc R U P G 1
H55B H 0.580386 0.986331 0.691214 0.084 Uiso 0.4511 1 calc R U P G 1
C55' C 0.5766(17) 0.863(4) 0.711(2) 0.105(15) Uiso 0.5489 1 d . . P G 2
H55C H 0.576104 0.870053 0.674224 0.158 Uiso 0.5489 1 calc R U P G 2
H55D H 0.576147 0.790000 0.719358 0.158 Uiso 0.5489 1 calc R U P G 2
H55E H 0.603410 0.895228 0.745579 0.158 Uiso 0.5489 1 calc R U P G 2
C3 C 0.4218(12) 0.560(3) 0.5153(16) 0.049(7) Uiso 0.4451 1 d . . P G 1
H3A H 0.397972 0.510472 0.500300 0.073 Uiso 0.4451 1 calc R U P G 1
H3B H 0.436923 0.570847 0.559224 0.073 Uiso 0.4451 1 calc R U P G 1
H3C H 0.442732 0.533987 0.507799 0.073 Uiso 0.4451 1 calc R U P G 1
C10 C 0.2417(16) 0.250(3) 0.387(2) 0.044(11) Uiso 0.38(5) 1 d . . P A 2
H10A H 0.235405 0.207550 0.411800 0.053 Uiso 0.38(5) 1 calc R U P A 2
H10B H 0.214413 0.282314 0.352552 0.053 Uiso 0.38(5) 1 calc R U P A 2
H3 H 0.565(3) 0.964(7) 0.580(4) -0.001(19) Uiso 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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
I1 Cd1 Zn1 104.45(6) . . ?
I2 Cd1 Zn1 127.00(5) . . ?
I2 Cd1 I1 128.32(6) . . ?
O10 Cd1 Zn1 36.4(3) . . ?
O10 Cd1 I1 111.5(2) . . ?
O10 Cd1 I2 107.9(3) . . ?
O10 Cd1 O23 71.5(4) . . ?
O23 Cd1 Zn1 37.1(2) . . ?
O23 Cd1 I1 106.5(3) . . ?
O23 Cd1 I2 116.9(3) . . ?
Zn2 Zn2 O33 145.4(4) 5_676 . ?
Zn2 Zn2 O54 130.2(7) 5_676 5_676 ?
O3 Zn2 Zn2 52.3(6) 5_676 5_676 ?
O3 Zn2 Zn2 55.3(6) . 5_676 ?
O3 Zn2 O3 107.6(8) . 5_676 ?
O3 Zn2 O33 90.4(7) . . ?
O3 Zn2 O33 161.3(7) 5_676 . ?
O3 Zn2 O40 104.5(8) . . ?
O3 Zn2 O53 86.9(9) 5_676 5_676 ?
O3 Zn2 O53 89.9(9) . 5_676 ?
O3 Zn2 O54 158.2(9) . 5_676 ?
O3 Zn2 O54 81.6(9) 5_676 5_676 ?
O40 Zn2 Zn2 116.6(3) . 5_676 ?
O40 Zn2 O3 106.2(7) . 5_676 ?
O40 Zn2 O33 73.1(4) . . ?
O40 Zn2 O53 156.1(5) . 5_676 ?
O40 Zn2 O54 91.2(7) . 5_676 ?
O53 Zn2 Zn2 87.2(5) 5_676 5_676 ?
O53 Zn2 O33 88.1(6) 5_676 . ?
O53 Zn2 O54 70.6(7) 5_676 5_676 ?
O54 Zn2 O33 79.7(6) 5_676 . ?
O10 Zn1 Cd1 43.0(3) . . ?
O10 Zn1 N12 88.5(4) . . ?
O10 Zn1 N15 155.9(5) . . ?
O10 Zn1 O23 84.6(4) . . ?
O10 Zn1 O29 100.2(4) . . ?
N12 Zn1 Cd1 126.7(3) . . ?
N15 Zn1 Cd1 133.0(4) . . ?
N15 Zn1 N12 80.2(5) . . ?
O23 Zn1 Cd1 44.1(3) . . ?
O23 Zn1 N12 136.8(4) . . ?
O23 Zn1 N15 89.2(5) . . ?
O23 Zn1 O29 110.6(5) . . ?
O29 Zn1 Cd1 99.3(4) . . ?
O29 Zn1 N12 112.6(4) . . ?
O29 Zn1 N15 103.8(5) . . ?
O40 Zn3 N42 87.4(5) . . ?
O40 Zn3 N45 139.2(5) . . ?
O40 Zn3 O30' 94.1(6) . . ?
O40 Zn3 O53 88.5(5) . . ?
N42 Zn3 N45 79.2(5) . . ?
N42 Zn3 O30' 93.9(7) . . ?
N42 Zn3 O53 147.8(6) . . ?
N45 Zn3 O30' 124.8(6) . . ?
N45 Zn3 O53 83.3(5) . . ?
O30 Zn3 O40 97.7(8) . . ?
O30 Zn3 N42 113.1(9) . . ?
O30 Zn3 N45 123.0(8) . . ?
O30 Zn3 O53 99.1(9) . . ?
O53' Zn3 O40 100.4(7) . . ?
O53' Zn3 N42 166.9(8) . . ?
O53' Zn3 N45 88.2(7) . . ?
O53' Zn3 O30' 96.0(9) . . ?
Zn2 O3 Zn2 72.4(8) . 5_676 ?
Zn2 O3 H3 113(4) . . ?
Zn2 O3 H3 84(4) 5_676 . ?
C4 O1 C2 127.8(19) . . ?
C4 O1 C2' 106.7(14) . . ?
O1 C4 C5 125.6(14) . . ?
O1 C4 C9 112.9(13) . . ?
C9 C4 C5 121.5(15) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(15) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.9(15) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.4(14) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C11 114.9(12) . . ?
C9 C8 C7 120.4(13) . . ?
C9 C8 C11 124.7(11) . . ?
C4 C9 C8 117.5(13) . . ?
O10 C9 C4 121.2(13) . . ?
O10 C9 C8 121.3(12) . . ?
Zn1 O10 Cd1 100.5(4) . . ?
C9 O10 Cd1 130.8(8) . . ?
C9 O10 Zn1 128.6(8) . . ?
C8 C11 H11 117.3 . . ?
N12 C11 C8 125.5(12) . . ?
N12 C11 H11 117.3 . . ?
C11 N12 Zn1 126.4(10) . . ?
C11 N12 C13 120.1(12) . . ?
C13 N12 Zn1 113.2(10) . . ?
N12 C13 H13A 110.0 . . ?
N12 C13 H13B 110.0 . . ?
N12 C13 C14 108.7(13) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
C13 C14 H14A 110.6 . . ?
C13 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
N15 C14 C13 105.7(12) . . ?
N15 C14 H14A 110.6 . . ?
N15 C14 H14B 110.6 . . ?
C14 N15 Zn1 110.3(11) . . ?
C16 N15 Zn1 128.1(13) . . ?
C16 N15 C14 118.9(15) . . ?
N15 C16 H16 119.0 . . ?
N15 C16 C17 121.9(17) . . ?
C17 C16 H16 119.0 . . ?
C22 C17 C16 128.4(15) . . ?
C22 C17 C18' 118.6(18) . . ?
C18' C17 C16 112.5(17) . . ?
C20 C19 H19 119.0 . . ?
C18' C19 H19 119.0 . . ?
C18' C19 C20 122(2) . . ?
C19 C20 H20 121.0 . . ?
C19 C20 C21 118(2) . . ?
C21 C20 H20 121.0 . . ?
C22 C21 C20 120(2) . . ?
O24 C21 C20 127(2) . . ?
O24 C21 C22 113.0(14) . . ?
C17 C22 C21 119.4(14) . . ?
O23 C22 C17 120.6(16) . . ?
O23 C22 C21 120.0(16) . . ?
Zn1 O23 Cd1 98.8(4) . . ?
C22 O23 Cd1 129.9(11) . . ?
C22 O23 Zn1 130.4(11) . . ?
C21 O24 C25 110(2) . . ?
C21 O24 C10 123.1(19) . . ?
O24 C25 H25A 111.7 . . ?
O24 C25 H25B 111.7 . . ?
O24 C25 C26 100(3) . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25A 111.7 . . ?
C26 C25 H25B 111.7 . . ?
O29 C28 C27' 117.2(18) . . ?
O29 C28 O30 108(2) . . ?
O29 C28 O30' 125.9(18) . . ?
O29 C28 C3 125(2) . . ?
O30' C28 C27' 109(2) . . ?
C3 C28 O30 121(2) . . ?
C28 O29 Zn1 131.0(11) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
C31 C32 H32A 110.3 . . ?
C31 C32 H32B 110.3 . . ?
H32A C32 H32B 108.6 . . ?
O33 C32 C31 107.0(14) . . ?
O33 C32 H32A 110.3 . . ?
O33 C32 H32B 110.3 . . ?
C32 O33 Zn2 141.3(10) . . ?
C34 O33 Zn2 97.4(10) . . ?
C34 O33 C32 117.3(13) . . ?
O33 C34 C39 114.1(12) . . ?
O33 C34 C35 124.9(16) . . ?
O33 C34 C35' 119(2) . . ?
C39 C34 C35' 122(2) . . ?
C35 C34 C39 118.6(16) . . ?
O40 C39 C34 116.1(12) . . ?
O40 C39 C38' 134.7(18) . . ?
C38 C39 C34 123(2) . . ?
C38 C39 O40 119(2) . . ?
C38' C39 C34 108.8(16) . . ?
Zn2 O40 Zn3 119.3(5) . . ?
C39 O40 Zn2 116.7(9) . . ?
C39 O40 Zn3 123.7(10) . . ?
N42 C41 H41 121.4 . . ?
N42 C41 H41A 117.6 . . ?
N42 C41 C38 117(2) . . ?
N42 C41 C38' 124.8(19) . . ?
C38 C41 H41 121.4 . . ?
C38' C41 H41A 117.6 . . ?
C41 N42 Zn3 127.6(13) . . ?
C41 N42 C43 120.4(15) . . ?
C43 N42 Zn3 112.0(10) . . ?
N42 C43 H43A 110.0 . . ?
N42 C43 H43B 110.0 . . ?
N42 C43 C44 108.3(14) . . ?
H43A C43 H43B 108.4 . . ?
C44 C43 H43A 110.0 . . ?
C44 C43 H43B 110.0 . . ?
C43 C44 H44A 109.8 . . ?
C43 C44 H44B 109.8 . . ?
H44A C44 H44B 108.3 . . ?
N45 C44 C43 109.3(12) . . ?
N45 C44 H44A 109.8 . . ?
N45 C44 H44B 109.8 . . ?
C44 N45 Zn3 114.1(10) . . ?
C46 N45 Zn3 123.9(9) . . ?
C46 N45 C44 121.5(12) . . ?
N45 C46 H46 117.2 . . ?
N45 C46 C47 125.7(12) . . ?
C47 C46 H46 117.2 . . ?
C46 C47 C52 125.8(16) . . ?
C48 C47 C46 119.0(14) . . ?
C48 C47 C52 113.3(18) . . ?
C52' C47 C46 120(2) . . ?
C52' C47 C48 120(2) . . ?
C47 C48 H48 118.2 . . ?
C47 C48 C49 123.6(16) . . ?
C49 C48 H48 118.2 . . ?
C48 C49 H49 120.5 . . ?
C50 C49 C48 118.9(16) . . ?
C50 C49 H49 120.5 . . ?
C49 C50 H50 119.1 . . ?
C49 C50 C51 121.7(19) . . ?
C49 C50 C51' 115(2) . . ?
C51 C50 H50 119.1 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
C2' C1' H1'A 109.5 . . ?
C2' C1' H1'B 109.5 . . ?
C2' C1' H1'C 109.5 . . ?
O1 C2 H2A 106.7 . . ?
O1 C2 H2B 106.7 . . ?
C1 C2 O1 123(3) . . ?
C1 C2 H2A 106.7 . . ?
C1 C2 H2B 106.7 . . ?
H2A C2 H2B 106.6 . . ?
O1 C2' H2'A 105.7 . . ?
O1 C2' H2'B 105.7 . . ?
C1' C2' O1 126(4) . . ?
C1' C2' H2'A 105.7 . . ?
C1' C2' H2'B 105.7 . . ?
H2'A C2' H2'B 106.2 . . ?
C17 C18' H18' 119.2 . . ?
C19 C18' C17 122(2) . . ?
C19 C18' H18' 119.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H26D C26' H26E 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C10 C26' H26D 109.5 . . ?
C10 C26' H26E 109.5 . . ?
C10 C26' H26F 109.5 . . ?
C28 C27' H27A 109.5 . . ?
C28 C27' H27B 109.5 . . ?
C28 C27' H27C 109.5 . . ?
H27A C27' H27B 109.5 . . ?
H27A C27' H27C 109.5 . . ?
H27B C27' H27C 109.5 . . ?
C28 O30 Zn3 122.1(16) . . ?
C28 O30' Zn3 106.2(15) . . ?
C34 C35 H35 118.5 . . ?
C36 C35 C34 123(2) . . ?
C36 C35 H35 118.5 . . ?
C34 C35' H35A 108.7 . . ?
C34 C35' H35B 108.7 . . ?
H35A C35' H35B 107.6 . . ?
C36' C35' C34 114(4) . . ?
C36' C35' H35A 108.7 . . ?
C36' C35' H35B 108.7 . . ?
C35 C36 H36 121.5 . . ?
C35 C36 C37 117(3) . . ?
C37 C36 H36 121.5 . . ?
C35' C36' H36' 117.4 . . ?
C37' C36' C35' 125(4) . . ?
C37' C36' H36' 117.4 . . ?
C36 C37 H37 118.5 . . ?
C36 C37 C38 123(3) . . ?
C38 C37 H37 118.5 . . ?
C36' C37' H37' 123.4 . . ?
C36' C37' C38' 113(3) . . ?
C38' C37' H37' 123.4 . . ?
C39 C38 C41 130(3) . . ?
C39 C38 C37 115(3) . . ?
C41 C38 C37 110(4) . . ?
C39 C38' C41 112(2) . . ?
C39 C38' C37' 134(3) . . ?
C37' C38' C41 114(3) . . ?
C52 C51 C50 116(2) . . ?
C52 C51 O54 113(2) . . ?
O54 C51 C50 131(2) . . ?
C50 C51' C52' 123(3) . . ?
O54' C51' C50 119(3) . . ?
O54' C51' C52' 117(3) . . ?
C51 C52 C47 123(2) . . ?
O53 C52 C47 118(2) . . ?
O53 C52 C51 118(2) . . ?
C47 C52' C51' 116(3) . . ?
C47 C52' O53' 132(3) . . ?
O53' C52' C51' 112(3) . . ?
Zn2 O53 Zn3 128.2(7) 5_676 . ?
C52 O53 Zn2 113.4(16) . 5_676 ?
C52 O53 Zn3 118.1(16) . . ?
C52' O53' Zn3 128(2) . . ?
C51 O54 Zn2 105.1(16) . 5_676 ?
C51 O54 C55 120(2) . . ?
C55 O54 Zn2 132(2) . 5_676 ?
C51' O54' C56' 119(3) . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
O54' C56' H56D 110.0 . . ?
O54' C56' H56E 110.0 . . ?
H56D C56' H56E 108.4 . . ?
C55' C56' O54' 108(4) . . ?
C55' C56' H56D 110.0 . . ?
C55' C56' H56E 110.0 . . ?
O54 C55 C56 110(3) . . ?
O54 C55 H55A 109.6 . . ?
O54 C55 H55B 109.6 . . ?
C56 C55 H55A 109.6 . . ?
C56 C55 H55B 109.6 . . ?
H55A C55 H55B 108.2 . . ?
C56' C55' H55C 109.5 . . ?
C56' C55' H55D 109.5 . . ?
C56' C55' H55E 109.5 . . ?
H55C C55' H55D 109.5 . . ?
H55C C55' H55E 109.5 . . ?
H55D C55' H55E 109.5 . . ?
C28 C3 H3A 109.5 . . ?
C28 C3 H3B 109.5 . . ?
C28 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O24 C10 H10A 113.1 . . ?
O24 C10 H10B 113.1 . . ?
C26' C10 O24 93(3) . . ?
C26' C10 H10A 113.1 . . ?
C26' C10 H10B 113.1 . . ?
H10A C10 H10B 110.5 . . ?
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
Cd1 Zn1 3.279(2) . ?
Cd1 I1 2.7108(15) . ?
Cd1 I2 2.711(2) . ?
Cd1 O10 2.275(9) . ?
Cd1 O23 2.310(11) . ?
Zn2 Zn2 2.220(7) 5_676 ?
Zn2 O3 1.844(19) . ?
Zn2 O3 1.92(2) 5_676 ?
Zn2 O33 2.428(12) . ?
Zn2 O40 1.853(11) . ?
Zn2 O53 2.034(18) 5_676 ?
Zn2 O54 2.31(2) 5_676 ?
Zn1 O10 1.981(11) . ?
Zn1 N12 2.068(11) . ?
Zn1 N15 2.042(14) . ?
Zn1 O23 2.001(10) . ?
Zn1 O29 2.002(9) . ?
Zn3 O40 2.023(9) . ?
Zn3 N42 2.061(13) . ?
Zn3 N45 2.086(11) . ?
Zn3 O30 1.81(2) . ?
Zn3 O30' 2.22(2) . ?
Zn3 O53 2.238(18) . ?
Zn3 O53' 1.82(2) . ?
O3 H3 1.30(9) . ?
O1 C4 1.372(19) . ?
O1 C2 1.41(4) . ?
O1 C2' 1.56(3) . ?
C4 C5 1.41(2) . ?
C4 C9 1.379(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.39(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.36(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.424(19) . ?
C8 C9 1.421(18) . ?
C8 C11 1.445(19) . ?
C9 O10 1.344(16) . ?
C11 H11 0.9500 . ?
C11 N12 1.271(18) . ?
N12 C13 1.47(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.56(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 N15 1.44(2) . ?
N15 C16 1.27(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.49(3) . ?
C17 C22 1.36(2) . ?
C17 C18' 1.43(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.37(4) . ?
C19 C18' 1.29(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.41(3) . ?
C21 C22 1.39(3) . ?
C21 O24 1.35(2) . ?
C22 O23 1.339(17) . ?
O24 C25 1.46(3) . ?
O24 C10 1.64(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.50(6) . ?
C28 O29 1.23(2) . ?
C28 C27' 1.62(4) . ?
C28 O30 1.42(3) . ?
C28 O30' 1.25(2) . ?
C28 C3 1.37(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C32 1.54(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 O33 1.446(19) . ?
O33 C34 1.339(17) . ?
C34 C39 1.48(2) . ?
C34 C35 1.39(3) . ?
C34 C35' 1.50(5) . ?
C39 O40 1.267(17) . ?
C39 C38 1.25(6) . ?
C39 C38' 1.39(4) . ?
C41 H41 0.9500 . ?
C41 H41A 0.9500 . ?
C41 N42 1.27(2) . ?
C41 C38 1.49(5) . ?
C41 C38' 1.61(4) . ?
N42 C43 1.442(18) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.51(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 N45 1.440(19) . ?
N45 C46 1.31(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.40(2) . ?
C47 C48 1.39(2) . ?
C47 C52 1.50(3) . ?
C47 C52' 1.25(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.41(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.33(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.47(3) . ?
C50 C51' 1.40(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.26(5) . ?
C1' H1'A 0.9800 . ?
C1' H1'B 0.9800 . ?
C1' H1'C 0.9800 . ?
C1' C2' 1.05(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2' H2'A 0.9900 . ?
C2' H2'B 0.9900 . ?
C18' H18' 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C26' C10 1.62(6) . ?
C27' H27A 0.9800 . ?
C27' H27B 0.9800 . ?
C27' H27C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C36 1.33(4) . ?
C35' H35A 0.9900 . ?
C35' H35B 0.9900 . ?
C35' C36' 1.48(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.38(4) . ?
C36' H36' 0.9500 . ?
C36' C37' 1.31(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.55(5) . ?
C37' H37' 0.9500 . ?
C37' C38' 1.43(5) . ?
C51 C52 1.35(4) . ?
C51 O54 1.37(3) . ?
C51' C52' 1.50(5) . ?
C51' O54' 1.27(4) . ?
C52 O53 1.35(3) . ?
C52' O53' 1.35(4) . ?
O54 C55 1.52(5) . ?
O54' C56' 1.49(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C55 1.63(7) . ?
C56' H56D 0.9900 . ?
C56' H56E 0.9900 . ?
C56' C55' 1.43(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55' H55C 0.9800 . ?
C55' H55D 0.9800 . ?
C55' H55E 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
loop_
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Zn2 Zn2 O40 Zn3 1.4(8) 5_676 . . . ?
Zn2 Zn2 O40 C39 175.7(11) 5_676 . . . ?
Zn2 O33 C34 C39 -31(2) . . . . ?
Zn2 O33 C34 C35 131(3) . . . . ?
Zn2 O33 C34 C35' 174(3) . . . . ?
Zn2 O54 C55 C56 -131(3) 5_676 . . . ?
Zn1 N12 C13 C14 20.0(14) . . . . ?
Zn1 N15 C16 C17 14(2) . . . . ?
Zn3 N42 C43 C44 42.2(15) . . . . ?
Zn3 N45 C46 C47 10(2) . . . . ?
O3 Zn2 O3 Zn2 0.001(2) 5_676 . . 5_676 ?
O3 Zn2 O40 Zn3 59.5(10) . . . . ?
O3 Zn2 O40 Zn3 -54.1(9) 5_676 . . . ?
O3 Zn2 O40 C39 -126.1(13) . . . . ?
O3 Zn2 O40 C39 120.2(13) 5_676 . . . ?
O1 C4 C5 C6 177.9(13) . . . . ?
O1 C4 C9 C8 -179.9(10) . . . . ?
O1 C4 C9 O10 1.7(17) . . . . ?
C4 O1 C2 C1 -150(3) . . . . ?
C4 O1 C2' C1' -153(5) . . . . ?
C4 C5 C6 C7 2(2) . . . . ?
C4 C9 O10 Cd1 -25.9(16) . . . . ?
C4 C9 O10 Zn1 156.5(9) . . . . ?
C5 C4 C9 C8 -1.0(18) . . . . ?
C5 C4 C9 O10 -179.5(12) . . . . ?
C5 C6 C7 C8 -1(2) . . . . ?
C6 C7 C8 C9 -1(2) . . . . ?
C6 C7 C8 C11 -179.7(13) . . . . ?
C7 C8 C9 C4 1.8(17) . . . . ?
C7 C8 C9 O10 -179.7(11) . . . . ?
C7 C8 C11 N12 -165.8(12) . . . . ?
C8 C9 O10 Cd1 155.7(8) . . . . ?
C8 C9 O10 Zn1 -21.9(16) . . . . ?
C8 C11 N12 Zn1 -6.0(18) . . . . ?
C8 C11 N12 C13 -178.8(12) . . . . ?
C9 C4 C5 C6 -1(2) . . . . ?
C9 C8 C11 N12 15.4(19) . . . . ?
C11 C8 C9 C4 -179.4(11) . . . . ?
C11 C8 C9 O10 -1.0(17) . . . . ?
C11 N12 C13 C14 -166.3(13) . . . . ?
N12 C13 C14 N15 -44.8(17) . . . . ?
C13 C14 N15 Zn1 50.0(15) . . . . ?
C13 C14 N15 C16 -112.8(16) . . . . ?
C14 N15 C16 C17 173.0(15) . . . . ?
N15 C16 C17 C22 -12(3) . . . . ?
N15 C16 C17 C18' 175.3(17) . . . . ?
C16 C17 C22 C21 -173.4(16) . . . . ?
C16 C17 C22 O23 7(3) . . . . ?
C16 C17 C18' C19 171(2) . . . . ?
C17 C22 O23 Cd1 -170.7(11) . . . . ?
C17 C22 O23 Zn1 -4(2) . . . . ?
C19 C20 C21 C22 -1(3) . . . . ?
C19 C20 C21 O24 178(2) . . . . ?
C20 C19 C18' C17 4(4) . . . . ?
C20 C21 C22 C17 3(3) . . . . ?
C20 C21 C22 O23 -177.5(16) . . . . ?
C20 C21 O24 C25 -5(3) . . . . ?
C20 C21 O24 C10 26(4) . . . . ?
C21 C22 O23 Cd1 10(2) . . . . ?
C21 C22 O23 Zn1 176.4(12) . . . . ?
C21 O24 C25 C26 -161(3) . . . . ?
C21 O24 C10 C26' -105(3) . . . . ?
C22 C17 C18' C19 -2(3) . . . . ?
C22 C21 O24 C25 174(2) . . . . ?
C22 C21 O24 C10 -155(2) . . . . ?
O24 C21 C22 C17 -176.1(16) . . . . ?
O24 C21 C22 O23 4(2) . . . . ?
O29 C28 O30 Zn3 -32(3) . . . . ?
O29 C28 O30' Zn3 20(3) . . . . ?
C31 C32 O33 Zn2 44(2) . . . . ?
C31 C32 O33 C34 -165.1(17) . . . . ?
C32 O33 C34 C39 166.5(17) . . . . ?
C32 O33 C34 C35 -32(4) . . . . ?
C32 O33 C34 C35' 11(3) . . . . ?
O33 Zn2 O3 Zn2 174.8(6) . . . 5_676 ?
O33 Zn2 O40 Zn3 145.4(7) . . . . ?
O33 Zn2 O40 C39 -40.3(11) . . . . ?
O33 C34 C39 O40 6(3) . . . . ?
O33 C34 C39 C38 170(3) . . . . ?
O33 C34 C39 C38' -168(3) . . . . ?
O33 C34 C35 C36 -171(3) . . . . ?
O33 C34 C35' C36' 171(4) . . . . ?
C34 C39 O40 Zn2 36(2) . . . . ?
C34 C39 O40 Zn3 -149.8(15) . . . . ?
C34 C39 C38 C41 155(4) . . . . ?
C34 C39 C38 C37 1(6) . . . . ?
C34 C39 C38' C41 -178(3) . . . . ?
C34 C39 C38' C37' 6(7) . . . . ?
C34 C35 C36 C37 4(6) . . . . ?
C34 C35' C36' C37' -15(9) . . . . ?
C39 C34 C35 C36 -10(5) . . . . ?
C39 C34 C35' C36' 18(6) . . . . ?
O40 Zn2 O3 Zn2 -112.6(6) . . . 5_676 ?
O40 Zn3 O30 C28 -149(2) . . . . ?
O40 Zn3 O53' C52' 154(3) . . . . ?
O40 C39 C38 C41 -42(6) . . . . ?
O40 C39 C38 C37 164(3) . . . . ?
O40 C39 C38' C41 9(6) . . . . ?
O40 C39 C38' C37' -167(4) . . . . ?
C41 N42 C43 C44 -135(2) . . . . ?
N42 Zn3 O30 C28 -58(2) . . . . ?
N42 Zn3 O53' C52' 28(6) . . . . ?
N42 C41 C38 C39 22(6) . . . . ?
N42 C41 C38 C37 178(3) . . . . ?
N42 C41 C38' C39 -27(6) . . . . ?
N42 C41 C38' C37' 150(3) . . . . ?
N42 C43 C44 N45 -43.4(16) . . . . ?
C43 C44 N45 Zn3 25.4(14) . . . . ?
C43 C44 N45 C46 -147.6(13) . . . . ?
C44 N45 C46 C47 -177.8(14) . . . . ?
N45 Zn3 O30 C28 34(3) . . . . ?
N45 Zn3 O53' C52' 14(3) . . . . ?
N45 C46 C47 C48 -172.9(14) . . . . ?
N45 C46 C47 C52 24(3) . . . . ?
N45 C46 C47 C52' -3(3) . . . . ?
C46 C47 C48 C49 -177.0(15) . . . . ?
C46 C47 C52 C51 172(2) . . . . ?
C46 C47 C52 O53 -5(4) . . . . ?
C46 C47 C52' C51' -179(2) . . . . ?
C46 C47 C52' O53' 4(5) . . . . ?
C47 C48 C49 C50 0(3) . . . . ?
C47 C52 O53 Zn2 147.1(18) . . . 5_676 ?
C47 C52 O53 Zn3 -38(3) . . . . ?
C47 C52' O53' Zn3 -13(6) . . . . ?
C48 C47 C52 C51 8(4) . . . . ?
C48 C47 C52 O53 -169(2) . . . . ?
C48 C47 C52' C51' -10(4) . . . . ?
C48 C47 C52' O53' 174(3) . . . . ?
C48 C49 C50 C51 17(3) . . . . ?
C48 C49 C50 C51' -14(3) . . . . ?
C49 C50 C51 C52 -20(4) . . . . ?
C49 C50 C51 O54 173(3) . . . . ?
C49 C50 C51' C52' 18(4) . . . . ?
C49 C50 C51' O54' -167(3) . . . . ?
C50 C51 C52 C47 7(4) . . . . ?
C50 C51 C52 O53 -176(2) . . . . ?
C50 C51 O54 Zn2 -159(3) . . . 5_676 ?
C50 C51 O54 C55 3(5) . . . . ?
C50 C51' C52' C47 -6(5) . . . . ?
C50 C51' C52' O53' 172(3) . . . . ?
C50 C51' O54' C56' 4(5) . . . . ?
C2 O1 C4 C5 9(3) . . . . ?
C2 O1 C4 C9 -172(2) . . . . ?
C2' O1 C4 C5 -13.3(19) . . . . ?
C2' O1 C4 C9 165.4(14) . . . . ?
C18' C17 C22 C21 -1(2) . . . . ?
C18' C17 C22 O23 179.0(16) . . . . ?
C18' C19 C20 C21 -3(4) . . . . ?
C27' C28 O29 Zn1 23(3) . . . . ?
C27' C28 O30' Zn3 168.2(15) . . . . ?
O30 C28 O29 Zn1 -159.7(14) . . . . ?
O30' Zn3 O53' C52' -111(3) . . . . ?
O30' C28 O29 Zn1 168.2(18) . . . . ?
C35 C34 C39 O40 -157(3) . . . . ?
C35 C34 C39 C38 7(5) . . . . ?
C35 C36 C37 C38 5(6) . . . . ?
C35' C34 C39 O40 161(3) . . . . ?
C35' C34 C39 C38' -14(4) . . . . ?
C35' C36' C37' C38' 7(9) . . . . ?
C36 C37 C38 C39 -7(6) . . . . ?
C36 C37 C38 C41 -166(3) . . . . ?
C36' C37' C38' C39 -2(9) . . . . ?
C36' C37' C38' C41 -178(5) . . . . ?
C38 C39 O40 Zn2 -128(3) . . . . ?
C38 C39 O40 Zn3 46(4) . . . . ?
C38 C41 N42 Zn3 -11(4) . . . . ?
C38 C41 N42 C43 166(3) . . . . ?
C38' C39 O40 Zn2 -151(4) . . . . ?
C38' C39 O40 Zn3 23(4) . . . . ?
C38' C41 N42 Zn3 12(4) . . . . ?
C38' C41 N42 C43 -172(3) . . . . ?
C51 C52 O53 Zn2 -30(3) . . . 5_676 ?
C51 C52 O53 Zn3 144(2) . . . . ?
C51 O54 C55 C56 72(4) . . . . ?
C51' C52' O53' Zn3 170(2) . . . . ?
C51' O54' C56' C55' 177(4) . . . . ?
C52 C47 C48 C49 -12(3) . . . . ?
C52 C51 O54 Zn2 34(3) . . . 5_676 ?
C52 C51 O54 C55 -164(3) . . . . ?
C52' C47 C48 C49 13(3) . . . . ?
C52' C51' O54' C56' 180(3) . . . . ?
O53 Zn2 O3 Zn2 86.7(7) 5_676 . . 5_676 ?
O53 Zn2 O40 Zn3 -175.2(13) 5_676 . . . ?
O53 Zn2 O40 C39 -1(2) 5_676 . . . ?
O53 Zn3 O30 C28 122(2) . . . . ?
O54 Zn2 O3 Zn2 113(2) 5_676 . . 5_676 ?
O54 Zn2 O40 Zn3 -135.8(8) 5_676 . . . ?
O54 Zn2 O40 C39 38.6(13) 5_676 . . . ?
O54 C51 C52 C47 176(2) . . . . ?
O54 C51 C52 O53 -7(4) . . . . ?
O54' C51' C52' C47 179(3) . . . . ?
O54' C51' C52' O53' -4(5) . . . . ?
C3 C28 O29 Zn1 -8(4) . . . . ?
C3 C28 O30 Zn3 175(2) . . . . ?
