#------------------------------------------------------------------------------
#$Date: 2025-08-05 23:59:54 +0300 (Tue, 05 Aug 2025) $
#$Revision: 301514 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/47/7134730.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_7134730
loop_
_publ_author_name
'Kim, Jisu'
'Jeong, Hye Jin'
'Min, Sein'
'Kim, Sarah'
'Baek, Juhee'
'Kim, Jaelim'
'Lee, Eunsung'
'Oh, Sangwon'
'Jeong, Keunhong'
_publ_section_title
;
 Parahydrogen-induced hyperpolarization of a Zn(II) complex using NMR
 signal amplification by reversible exchange (SABRE).
;
_journal_issue                   59
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11061
_journal_page_last               11064
_journal_paper_doi               10.1039/d5cc00544b
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         '6(C18 H18 Cl N4 Zn)'
_chemical_formula_sum            'C108 H108 Cl6 N24 Zn6'
_chemical_formula_weight         2347.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2fc3db
_audit_creation_date             2023-02-21
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-02-27 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                97.02(3)
_cell_angle_beta                 106.20(3)
_cell_angle_gamma                99.82(3)
_cell_formula_units_Z            2
_cell_length_a                   15.458(3)
_cell_length_b                   19.827(4)
_cell_length_c                   22.137(4)
_cell_measurement_reflns_used    61057
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.400
_cell_measurement_theta_min      0.974
_cell_volume                     6316(3)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            61057
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.400
_diffrn_reflns_theta_min         0.974
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       block
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.995
_refine_diff_density_min         -1.728
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         34700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0614
_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)+(0.0940P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21142
_reflns_number_total             34700
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc00544b2.cif
_cod_data_source_block           p-1
_cod_depositor_comments          'Adding full bibliography for 7134730.cif.'
_cod_original_cell_volume        6315(2)
_cod_database_code               7134730
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01S(H01A,H01C), C027(H02A,H02B), C02F(H02E,H02F), C02G(H02K,H02M), C02I(H02G,
 H02I), C02O(H02C,H02D), C032(H03A,H03B), C03A(H03P,H03Q), C03B(H03C,H03D),
 C03G(H03G,H03H), C03I(H03,H), C03K(H03S,H03T), C03N(H03K,H03N), C03S(H1,HA),
 C03U(H03I,H03J), C044(H04J,H04K), C049(H04G,H04I), C04F(H04C,H04F)
2.b Aromatic/amide H refined with riding coordinates:
 C01B(H01B), C01E(H01E), C01F(H01F), C01H(H01H), C01I(H01I), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01Q(H01Q), C01T(H01T), C01U(H01U),
 C01W(H01W), C01X(H01X), C020(H020), C021(H021), C022(H022), C023(H023),
 C024(H024), C025(H025), C028(H028), C029(H029), C02A(H02J), C02E(H02N),
 C02H(H02H), C02K(H02O), C02L(H02L), C02N(H02P), C02P(H02Q), C02Q(H02S),
 C02R(H02R), C02T(H02T), C02U(H02U), C02V(H02V), C02W(H02W), C02Y(H02Y),
 C030(H030), C031(H031), C033(H033), C034(H034), C035(H035), C036(H036),
 C037(H037), C038(H038), C03C(H03R), C03E(H03E), C03F(H03F), C03H(H03Y),
 C03L(H03L), C03M(H03M), C03O(H03O), C03P(H03U), C03Q(H03V), C03T(H2),
 C03V(H03X), C03W(H03W), C03Y(H3), C03Z(H03Z), C040(H040), C041(H041),
 C042(H042), C043(H043), C045(H045), C046(H046), C047(H047), C048(H048),
 C04A(H04A), C04B(H04B), C04C(H04L), C04D(H04D), C04E(H04E), C04H(H04H)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Zn01 Zn 0.79184(3) 0.37154(2) 0.00184(2) 0.02937(9) Uani 1 1 d . . . . .
Zn02 Zn 1.29159(3) 0.36949(2) 0.49565(2) 0.02895(9) Uani 1 1 d . . . . .
Zn03 Zn 1.12983(3) 0.28343(2) 0.16556(2) 0.03080(9) Uani 1 1 d . . . . .
Zn04 Zn 0.37644(3) 0.25564(2) 0.92239(2) 0.03105(10) Uani 1 1 d . . . . .
Zn05 Zn 0.13513(3) 0.74201(2) 0.57462(2) 0.03230(10) Uani 1 1 d . . . . .
Zn06 Zn 0.64007(3) 0.27618(2) 0.67371(2) 0.03493(10) Uani 1 1 d . . . . .
Cl07 Cl 1.23819(6) 0.38175(4) 0.21713(5) 0.03603(19) Uani 1 1 d . . . . .
Cl08 Cl 0.74115(6) 0.37839(5) 0.72268(4) 0.03706(19) Uani 1 1 d . . . . .
Cl09 Cl 0.08808(7) 0.62423(4) 0.55370(5) 0.0388(2) Uani 1 1 d . . . . .
Cl0A Cl 0.42259(7) 0.37341(4) 0.94401(5) 0.0385(2) Uani 1 1 d . . . . .
Cl0C Cl 1.34653(6) 0.30852(5) 0.42613(5) 0.0401(2) Uani 1 1 d . . . . .
Cl0D Cl 0.84432(6) 0.30440(5) -0.06444(5) 0.0404(2) Uani 1 1 d . . . . .
N00J N 0.3676(2) 0.23575(15) 1.01075(14) 0.0314(6) Uani 1 1 d . . . . .
N00K N 0.71181(19) 0.42425(14) -0.05888(14) 0.0284(6) Uani 1 1 d . . . . .
N00O N 0.4804(2) 0.22265(15) 0.89343(15) 0.0353(7) Uani 1 1 d . . . . .
N00P N 1.4124(2) 0.43081(15) 0.56054(14) 0.0323(6) Uani 1 1 d . . . . .
N00Q N 1.2120(2) 0.42478(14) 0.43710(14) 0.0289(6) Uani 1 1 d . . . . .
N00R N 1.2384(2) 0.43289(17) 0.56327(15) 0.0347(7) Uani 1 1 d . . . . .
N00S N 0.1209(2) 0.76334(15) 0.48309(16) 0.0343(7) Uani 1 1 d . . . . .
N00T N 1.0154(2) 0.29737(16) 0.19105(15) 0.0346(6) Uani 1 1 d . . . . .
N00U N 1.1909(2) 0.20793(15) 0.20572(15) 0.0339(7) Uani 1 1 d . . . . .
N00V N 0.0465(2) 0.77424(15) 0.62032(17) 0.0375(7) Uani 1 1 d . . . . .
N00W N 0.7435(2) 0.44085(16) 0.06906(15) 0.0333(6) Uani 1 1 d . . . . .
N00X N 0.9146(2) 0.43496(15) 0.05973(15) 0.0320(6) Uani 1 1 d . . . . .
N00Y N 0.5235(2) 0.28647(18) 0.69770(15) 0.0381(7) Uani 1 1 d . . . . .
N00Z N 0.6299(2) 0.27975(16) 0.57879(15) 0.0353(7) Uani 1 1 d . . . . .
N010 N 0.1858(2) 0.85818(15) 0.59362(16) 0.0343(7) Uani 1 1 d . . . . .
N011 N 0.3276(2) 0.14006(14) 0.90371(15) 0.0325(6) Uani 1 1 d . . . . .
N012 N 0.7102(2) 0.20530(16) 0.71531(16) 0.0377(7) Uani 1 1 d . . . . .
N013 N 1.1262(2) 0.28533(17) 0.07147(15) 0.0368(7) Uani 1 1 d . . . . .
N014 N 0.7257(2) 0.29965(17) 0.04458(17) 0.0393(7) Uani 1 1 d . . . . .
N015 N 1.2231(2) 0.29241(17) 0.53069(17) 0.0392(8) Uani 1 1 d . . . . .
N016 N 0.2569(2) 0.24018(16) 0.84622(16) 0.0380(7) Uani 1 1 d . . . . .
N017 N 1.0260(2) 0.18630(16) 0.11280(16) 0.0385(7) Uani 1 1 d . . . . .
N018 N 0.5443(2) 0.17483(19) 0.62364(16) 0.0431(8) Uani 1 1 d . . . . .
N01A N 0.2666(2) 0.75518(16) 0.63753(17) 0.0406(8) Uani 1 1 d . . . . .
C01B C 0.6728(3) 0.47137(18) -0.15457(18) 0.0341(8) Uani 1 1 d . . . . .
H01B H 0.679427 0.474421 -0.194696 0.041 Uiso 1 1 calc R U . . .
C01C C 0.9469(3) 0.2413(2) 0.18173(19) 0.0357(8) Uani 1 1 d . . . . .
C01E C 1.1753(3) 0.47574(18) 0.34314(18) 0.0357(8) Uani 1 1 d . . . . .
H01E H 1.183683 0.481942 0.304016 0.043 Uiso 1 1 calc R U . . .
C01F C 1.1074(3) 0.50137(18) 0.42630(19) 0.0365(8) Uani 1 1 d . . . . .
H01F H 1.068476 0.523544 0.442904 0.044 Uiso 1 1 calc R U . . .
C01H C 0.4038(3) 0.2822(2) 1.06608(18) 0.0362(8) Uani 1 1 d . . . . .
H01H H 0.434584 0.326536 1.065259 0.043 Uiso 1 1 calc R U . . .
C01I C 1.4966(3) 0.41829(19) 0.5645(2) 0.0371(8) Uani 1 1 d . . . . .
H01I H 1.501997 0.383085 0.534758 0.045 Uiso 1 1 calc R U . . .
C01K C 0.5412(3) 0.26410(18) 0.87402(18) 0.0348(8) Uani 1 1 d . . . . .
H01K H 0.540040 0.311075 0.876323 0.042 Uiso 1 1 calc R U . . .
C01L C 0.7170(3) 0.42871(17) -0.11766(17) 0.0316(7) Uani 1 1 d . . . . .
H01L H 0.751697 0.401976 -0.134303 0.038 Uiso 1 1 calc R U . . .
C01M C 0.6108(3) 0.50342(18) -0.07055(19) 0.0357(8) Uani 1 1 d . . . . .
H01M H 0.573093 0.527495 -0.054342 0.043 Uiso 1 1 calc R U . . .
C01N C 1.2207(2) 0.43239(17) 0.37897(17) 0.0320(7) Uani 1 1 d . . . . .
H01N H 1.257967 0.407946 0.362692 0.038 Uiso 1 1 calc R U . . .
C01O C 0.6589(2) 0.46173(17) -0.03512(18) 0.0310(7) Uani 1 1 d . . . . .
C01P C 0.5597(3) 0.2347(2) 0.53488(18) 0.0378(8) Uani 1 1 d . . . . .
C01Q C 0.9969(3) 0.42121(19) 0.06179(19) 0.0382(8) Uani 1 1 d . . . . .
H01Q H 0.999885 0.383895 0.033143 0.046 Uiso 1 1 calc R U . . .
C01R C 1.1577(2) 0.45877(17) 0.46047(18) 0.0314(7) Uani 1 1 d . . . . .
C01S C 1.1507(3) 0.4464(2) 0.52470(19) 0.0364(8) Uani 1 1 d . . . . .
H01A H 1.137180 0.486946 0.546522 0.044 Uiso 1 1 calc R U . . .
H01C H 1.100909 0.406918 0.519276 0.044 Uiso 1 1 calc R U . . .
C01T C 0.5419(3) 0.2358(2) 0.47023(19) 0.0416(9) Uani 1 1 d . . . . .
H01T H 0.492433 0.204343 0.440387 0.050 Uiso 1 1 calc R U . . .
C01U C 0.2958(3) 0.70584(19) 0.6690(2) 0.0384(9) Uani 1 1 d . . . . .
H01U H 0.256994 0.662170 0.660453 0.046 Uiso 1 1 calc R U . . .
C01V C 1.0552(3) 0.2423(2) 0.02611(19) 0.0427(9) Uani 1 1 d . . . . .
C01W C 1.1166(3) 0.50998(17) 0.36723(19) 0.0382(9) Uani 1 1 d . . . . .
H01W H 1.084044 0.538354 0.343616 0.046 Uiso 1 1 calc R U . . .
C01X C 1.2615(3) 0.2209(2) 0.25916(19) 0.0371(8) Uani 1 1 d . . . . .
H01X H 1.284924 0.266479 0.280951 0.044 Uiso 1 1 calc R U . . .
C01Z C 1.1925(3) 0.3142(2) 0.5798(2) 0.0449(10) Uani 1 1 d . . . . .
C020 C -0.0298(3) 0.73273(19) 0.62410(19) 0.0366(8) Uani 1 1 d . . . . .
H020 H -0.040897 0.685365 0.608304 0.044 Uiso 1 1 calc R U . . .
C021 C 1.5733(3) 0.4552(2) 0.6101(2) 0.0451(10) Uani 1 1 d . . . . .
H021 H 1.630514 0.445190 0.612019 0.054 Uiso 1 1 calc R U . . .
C022 C 0.1042(3) 0.7141(2) 0.4303(2) 0.0381(8) Uani 1 1 d . . . . .
H022 H 0.091203 0.667429 0.433840 0.046 Uiso 1 1 calc R U . . .
C023 C 1.0786(3) 0.4611(2) 0.1056(2) 0.0444(9) Uani 1 1 d . . . . .
H023 H 1.135526 0.452013 0.104999 0.053 Uiso 1 1 calc R U . . .
C024 C 0.2170(3) 0.2920(2) 0.8259(2) 0.0391(9) Uani 1 1 d . . . . .
H024 H 0.245152 0.337668 0.845780 0.047 Uiso 1 1 calc R U . . .
C025 C 0.3967(3) 0.2663(2) 1.12386(19) 0.0422(9) Uani 1 1 d . . . . .
H025 H 0.422092 0.299206 1.161266 0.051 Uiso 1 1 calc R U . . .
C026 C 0.9100(3) 0.48855(19) 0.10153(18) 0.0360(8) Uani 1 1 d . . . . .
C027 C 0.8164(3) 0.50516(19) 0.09410(19) 0.0376(8) Uani 1 1 d . . . . .
H02A H 0.813935 0.526724 0.135179 0.045 Uiso 1 1 calc R U . . .
H02B H 0.806008 0.537801 0.064934 0.045 Uiso 1 1 calc R U . . .
C028 C 0.1353(3) 0.2792(2) 0.7762(2) 0.0508(11) Uani 1 1 d . . . . .
H028 H 0.108215 0.315479 0.762939 0.061 Uiso 1 1 calc R U . . .
C029 C 1.0085(3) 0.3588(2) 0.22254(18) 0.0365(8) Uani 1 1 d . . . . .
H029 H 1.055504 0.397741 0.229503 0.044 Uiso 1 1 calc R U . . .
C02A C 0.6064(3) 0.2384(2) 0.85033(19) 0.0383(8) Uani 1 1 d . . . . .
H02J H 0.648126 0.268131 0.837196 0.046 Uiso 1 1 calc R U . . .
C02B C 1.4039(3) 0.4823(2) 0.60228(18) 0.0365(8) Uani 1 1 d . . . . .
C02C C 0.4581(3) 0.2287(2) 0.68671(19) 0.0432(9) Uani 1 1 d . . . . .
C02E C -0.0918(3) 0.7569(2) 0.6501(2) 0.0431(9) Uani 1 1 d . . . . .
H02N H -0.143863 0.727011 0.652158 0.052 Uiso 1 1 calc R U . . .
C02F C 1.3091(3) 0.4968(2) 0.59203(19) 0.0395(8) Uani 1 1 d . . . . .
H02E H 1.302927 0.516054 0.632667 0.047 Uiso 1 1 calc R U . . .
H02F H 1.300429 0.530876 0.564191 0.047 Uiso 1 1 calc R U . . .
C02G C 0.2769(3) 0.1238(2) 0.9473(2) 0.0425(9) Uani 1 1 d . . . . .
H02K H 0.275665 0.075958 0.953188 0.051 Uiso 1 1 calc R U . . .
H02M H 0.213759 0.128562 0.929724 0.051 Uiso 1 1 calc R U . . .
C02H C 0.6190(3) 0.50926(19) -0.13110(19) 0.0395(9) Uani 1 1 d . . . . .
H02H H 0.588473 0.538334 -0.155108 0.047 Uiso 1 1 calc R U . . .
C02I C 1.2246(3) 0.3890(2) 0.6103(2) 0.0443(10) Uani 1 1 d . . . . .
H02G H 1.179302 0.403279 0.628994 0.053 Uiso 1 1 calc R U . . .
H02I H 1.282125 0.395278 0.644419 0.053 Uiso 1 1 calc R U . . .
C02J C 0.3217(3) 0.1724(2) 1.0113(2) 0.0402(9) Uani 1 1 d . . . . .
C02K C 0.3818(3) 0.7177(2) 0.7138(2) 0.0458(10) Uani 1 1 d . . . . .
H02O H 0.400395 0.682693 0.735376 0.055 Uiso 1 1 calc R U . . .
C02L C 0.8703(3) 0.2443(2) 0.2016(2) 0.0458(10) Uani 1 1 d . . . . .
H02L H 0.823349 0.205062 0.193408 0.055 Uiso 1 1 calc R U . . .
C02M C 0.4833(3) 0.1546(2) 0.89083(19) 0.0384(8) Uani 1 1 d . . . . .
C02N C 0.1058(3) 0.7301(2) 0.3725(2) 0.0440(9) Uani 1 1 d . . . . .
H02P H 0.092335 0.695067 0.337140 0.053 Uiso 1 1 calc R U . . .
C02O C 0.7334(3) 0.4023(2) 0.12000(19) 0.0419(9) Uani 1 1 d . . . . .
H02C H 0.690967 0.419660 0.139771 0.050 Uiso 1 1 calc R U . . .
H02D H 0.792654 0.409463 0.152565 0.050 Uiso 1 1 calc R U . . .
C02P C 0.6867(3) 0.3251(2) 0.5599(2) 0.0376(8) Uani 1 1 d . . . . .
H02Q H 0.736374 0.355410 0.590618 0.045 Uiso 1 1 calc R U . . .
C02Q C 0.7821(3) 0.2228(2) 0.7686(2) 0.0420(9) Uani 1 1 d . . . . .
H02S H 0.799802 0.268505 0.790391 0.050 Uiso 1 1 calc R U . . .
C02R C 0.3121(3) 0.1531(2) 1.0680(2) 0.0463(10) Uani 1 1 d . . . . .
H02R H 0.279793 0.108876 1.067683 0.056 Uiso 1 1 calc R U . . .
C02S C 0.1384(3) 0.8302(2) 0.4766(2) 0.0426(9) Uani 1 1 d . . . . .
C02T C 0.3508(3) 0.2002(2) 1.1247(2) 0.0454(10) Uani 1 1 d . . . . .
H02T H 0.346116 0.187696 1.163000 0.054 Uiso 1 1 calc R U . . .
C02U C 1.1915(3) 0.3253(2) 0.0543(2) 0.0394(9) Uani 1 1 d . . . . .
H02U H 1.240993 0.354858 0.085782 0.047 Uiso 1 1 calc R U . . .
C02V C 0.9893(3) 0.5292(2) 0.1477(2) 0.0449(10) Uani 1 1 d . . . . .
H02V H 0.984784 0.565784 0.176364 0.054 Uiso 1 1 calc R U . . .
C02W C 0.9354(3) 0.3656(2) 0.2443(2) 0.0422(9) Uani 1 1 d . . . . .
H02W H 0.932697 0.408301 0.265572 0.051 Uiso 1 1 calc R U . . .
C02X C 0.3236(3) 0.8181(2) 0.6490(2) 0.0440(9) Uani 1 1 d . . . . .
C02Y C 0.5092(3) 0.3477(2) 0.72285(19) 0.0428(9) Uani 1 1 d . . . . .
H02Y H 0.555046 0.387490 0.730173 0.051 Uiso 1 1 calc R U . . .
C030 C 0.1429(3) 0.8499(2) 0.4191(2) 0.0481(11) Uani 1 1 d . . . . .
H030 H 0.156054 0.896695 0.416041 0.058 Uiso 1 1 calc R U . . .
C031 C 1.4803(3) 0.5218(2) 0.6502(2) 0.0454(10) Uani 1 1 d . . . . .
H031 H 1.473744 0.557029 0.679367 0.054 Uiso 1 1 calc R U . . .
C032 C 0.6563(3) 0.4534(2) 0.03097(19) 0.0376(8) Uani 1 1 d . . . . .
H03A H 0.644036 0.495137 0.051717 0.045 Uiso 1 1 calc R U . . .
H03B H 0.606661 0.414675 0.028105 0.045 Uiso 1 1 calc R U . . .
C033 C 0.6089(3) 0.1683(2) 0.8465(2) 0.0467(10) Uani 1 1 d . . . . .
H033 H 0.650885 0.149959 0.830094 0.056 Uiso 1 1 calc R U . . .
C034 C 0.7321(3) 0.0897(2) 0.7058(2) 0.0494(11) Uani 1 1 d . . . . .
H034 H 0.713168 0.044139 0.683598 0.059 Uiso 1 1 calc R U . . .
C035 C 1.0728(3) 0.5149(2) 0.1502(2) 0.0477(10) Uani 1 1 d . . . . .
H035 H 1.125750 0.540648 0.181484 0.057 Uiso 1 1 calc R U . . .
C036 C 0.5457(3) 0.1261(2) 0.8682(2) 0.0451(10) Uani 1 1 d . . . . .
H036 H 0.545943 0.079137 0.867213 0.054 Uiso 1 1 calc R U . . .
C037 C 0.6741(3) 0.3284(2) 0.4961(2) 0.0447(10) Uani 1 1 d . . . . .
H037 H 0.715237 0.359605 0.483889 0.054 Uiso 1 1 calc R U . . .
C038 C 0.5985(3) 0.2840(2) 0.4507(2) 0.0460(10) Uani 1 1 d . . . . .
H038 H 0.586327 0.286863 0.407623 0.055 Uiso 1 1 calc R U . . .
C039 C 0.2183(3) 0.1746(2) 0.8163(2) 0.0446(9) Uani 1 1 d . . . . .
C03A C 0.1457(3) 0.8832(2) 0.5348(2) 0.0460(10) Uani 1 1 d . . . . .
H03P H 0.184041 0.927183 0.534258 0.055 Uiso 1 1 calc R U . . .
H03Q H 0.084907 0.890932 0.533295 0.055 Uiso 1 1 calc R U . . .
C03B C 0.9594(3) 0.1745(2) 0.1485(2) 0.0458(10) Uani 1 1 d . . . . .
H03C H 0.980353 0.146136 0.180013 0.055 Uiso 1 1 calc R U . . .
H03D H 0.900347 0.149035 0.119212 0.055 Uiso 1 1 calc R U . . .
C03C C 0.1276(3) 0.7988(2) 0.3671(2) 0.0484(10) Uani 1 1 d . . . . .
H03R H 0.131942 0.810690 0.328513 0.058 Uiso 1 1 calc R U . . .
C03D C 0.6841(3) 0.1395(2) 0.6838(2) 0.0414(9) Uani 1 1 d . . . . .
C03E C 0.8647(3) 0.3072(2) 0.2340(2) 0.0446(10) Uani 1 1 d . . . . .
H03E H 0.814471 0.310401 0.248632 0.054 Uiso 1 1 calc R U . . .
C03F C 1.2007(3) 0.2246(2) 0.5042(2) 0.0467(10) Uani 1 1 d . . . . .
H03F H 1.223340 0.210164 0.471145 0.056 Uiso 1 1 calc R U . . .
C03G C 0.9840(3) 0.2008(2) 0.0489(2) 0.0485(10) Uani 1 1 d . . . . .
H03G H 0.936336 0.226499 0.050357 0.058 Uiso 1 1 calc R U . . .
H03H H 0.955474 0.157302 0.019230 0.058 Uiso 1 1 calc R U . . .
C03H C 0.4297(3) 0.3540(3) 0.7382(2) 0.0490(11) Uani 1 1 d . . . . .
H03Y H 0.422734 0.396636 0.756626 0.059 Uiso 1 1 calc R U . . .
C03I C 0.4800(3) 0.1611(2) 0.6619(2) 0.0475(10) Uani 1 1 d . . . . .
H03 H 0.508040 0.139827 0.697484 0.057 Uiso 1 1 calc R U . . .
H H 0.423576 0.129188 0.635452 0.057 Uiso 1 1 calc R U . . .
C03J C 0.6982(3) 0.3267(2) 0.0940(2) 0.0411(9) Uani 1 1 d . . . . .
C03K C 0.2875(3) 0.8709(2) 0.6091(2) 0.0464(10) Uani 1 1 d . . . . .
H03S H 0.314945 0.917695 0.632850 0.056 Uiso 1 1 calc R U . . .
H03T H 0.304265 0.866349 0.569936 0.056 Uiso 1 1 calc R U . . .
C03L C 0.6470(3) 0.1863(2) 0.0480(3) 0.0547(12) Uani 1 1 d . . . . .
H03L H 0.630699 0.138696 0.032136 0.066 Uiso 1 1 calc R U . . .
C03M C 0.7024(3) 0.2316(2) 0.0226(2) 0.0495(11) Uani 1 1 d . . . . .
H03M H 0.722969 0.213474 -0.010242 0.059 Uiso 1 1 calc R U . . .
C03N C 0.4135(3) 0.1115(2) 0.9151(2) 0.0438(9) Uani 1 1 d . . . . .
H03K H 0.398313 0.063615 0.893237 0.053 Uiso 1 1 calc R U . . .
H03N H 0.439779 0.112370 0.960524 0.053 Uiso 1 1 calc R U . . .
C03O C 1.5661(3) 0.5084(2) 0.6544(2) 0.0490(10) Uani 1 1 d . . . . .
H03O H 1.618312 0.534485 0.686139 0.059 Uiso 1 1 calc R U . . .
C03P C 0.4112(3) 0.8341(2) 0.6936(2) 0.0508(11) Uani 1 1 d . . . . .
H03U H 0.449155 0.878005 0.701388 0.061 Uiso 1 1 calc R U . . .
C03Q C 0.0065(3) 0.8704(2) 0.6715(2) 0.0500(11) Uani 1 1 d . . . . .
H03V H 0.019489 0.917838 0.687740 0.060 Uiso 1 1 calc R U . . .
C03R C 0.0663(3) 0.8417(2) 0.6456(2) 0.0421(9) Uani 1 1 d . . . . .
C03S C 0.4970(3) 0.1844(3) 0.5590(2) 0.0524(11) Uani 1 1 d . . . . .
H1 H 0.442410 0.202281 0.559247 0.063 Uiso 1 1 calc R U . . .
HA H 0.477402 0.139880 0.530225 0.063 Uiso 1 1 calc R U . . .
C03T C 0.3740(3) 0.2313(3) 0.6989(2) 0.0513(11) Uani 1 1 d . . . . .
H2 H 0.327890 0.191187 0.689320 0.062 Uiso 1 1 calc R U . . .
C03U C 1.0782(3) 0.1317(2) 0.1125(2) 0.0494(10) Uani 1 1 d . . . . .
H03I H 1.103247 0.131490 0.076933 0.059 Uiso 1 1 calc R U . . .
H03J H 1.037301 0.086913 0.106671 0.059 Uiso 1 1 calc R U . . .
C03V C -0.0743(3) 0.8269(2) 0.6730(2) 0.0510(11) Uani 1 1 d . . . . .
H03X H -0.115911 0.845566 0.689558 0.061 Uiso 1 1 calc R U . . .
C03W C 1.3008(3) 0.1689(2) 0.2830(2) 0.0500(11) Uani 1 1 d . . . . .
H03W H 1.349532 0.178594 0.320864 0.060 Uiso 1 1 calc R U . . .
C03X C 1.1548(3) 0.1423(2) 0.1733(2) 0.0440(9) Uani 1 1 d . . . . .
C03Y C 0.3607(3) 0.2944(3) 0.7253(2) 0.0538(12) Uani 1 1 d . . . . .
H3 H 0.305904 0.296836 0.734372 0.065 Uiso 1 1 calc R U . . .
C03Z C 1.0482(3) 0.2377(3) -0.0378(2) 0.0620(14) Uani 1 1 d . . . . .
H03Z H 0.999344 0.206630 -0.068549 0.074 Uiso 1 1 calc R U . . .
C040 C 0.8313(3) 0.1735(2) 0.7924(2) 0.0490(10) Uani 1 1 d . . . . .
H040 H 0.880236 0.186297 0.830161 0.059 Uiso 1 1 calc R U . . .
C041 C 1.1125(3) 0.1975(3) 0.5739(3) 0.0617(15) Uani 1 1 d . . . . .
H041 H 1.075494 0.165456 0.588487 0.074 Uiso 1 1 calc R U . . .
C042 C 0.6424(3) 0.2843(2) 0.1199(2) 0.0488(11) Uani 1 1 d . . . . .
H042 H 0.622028 0.303324 0.152501 0.059 Uiso 1 1 calc R U . . .
C043 C 1.1867(3) 0.3233(3) -0.0094(2) 0.0544(12) Uani 1 1 d . . . . .
H043 H 1.232315 0.351504 -0.020415 0.065 Uiso 1 1 calc R U . . .
C044 C 0.6036(3) 0.1236(2) 0.6234(2) 0.0502(11) Uani 1 1 d . . . . .
H04J H 0.626397 0.124454 0.586776 0.060 Uiso 1 1 calc R U . . .
H04K H 0.567480 0.077325 0.619355 0.060 Uiso 1 1 calc R U . . .
C045 C 1.1352(3) 0.2671(3) 0.6011(3) 0.0563(13) Uani 1 1 d . . . . .
H045 H 1.112218 0.282521 0.633660 0.068 Uiso 1 1 calc R U . . .
C046 C 1.1924(3) 0.0869(2) 0.1937(3) 0.0615(14) Uani 1 1 d . . . . .
H046 H 1.168826 0.041759 0.170860 0.074 Uiso 1 1 calc R U . . .
C047 C 0.4399(3) 0.7823(3) 0.7260(2) 0.0564(12) Uani 1 1 d . . . . .
H047 H 0.498136 0.791093 0.755927 0.068 Uiso 1 1 calc R U . . .
C048 C 1.1460(3) 0.1759(2) 0.5240(3) 0.0586(14) Uani 1 1 d . . . . .
H048 H 1.131475 0.129362 0.504671 0.070 Uiso 1 1 calc R U . . .
C049 C 0.1587(3) 0.8852(2) 0.6471(2) 0.0457(10) Uani 1 1 d . . . . .
H04G H 0.153560 0.933094 0.645617 0.055 Uiso 1 1 calc R U . . .
H04I H 0.205407 0.884436 0.686581 0.055 Uiso 1 1 calc R U . . .
C04A C 0.1360(3) 0.1586(3) 0.7669(2) 0.0597(13) Uani 1 1 d . . . . .
H04A H 0.108536 0.112694 0.747351 0.072 Uiso 1 1 calc R U . . .
C04B C 0.6178(3) 0.2144(2) 0.0969(3) 0.0552(12) Uani 1 1 d . . . . .
H04B H 0.581083 0.185609 0.114459 0.066 Uiso 1 1 calc R U . . .
C04C C 0.8070(4) 0.1069(2) 0.7597(2) 0.0525(11) Uani 1 1 d . . . . .
H04L H 0.840418 0.073933 0.773703 0.063 Uiso 1 1 calc R U . . .
C04D C 1.2661(4) 0.1015(3) 0.2493(3) 0.0675(15) Uani 1 1 d . . . . .
H04D H 1.292632 0.065594 0.264154 0.081 Uiso 1 1 calc R U . . .
C04E C 0.0957(3) 0.2123(3) 0.7473(2) 0.0586(13) Uani 1 1 d . . . . .
H04E H 0.040786 0.202526 0.713841 0.070 Uiso 1 1 calc R U . . .
C04F C 0.2729(3) 0.1190(2) 0.8350(2) 0.0475(10) Uani 1 1 d . . . . .
H04C H 0.231068 0.074329 0.828076 0.057 Uiso 1 1 calc R U . . .
H04F H 0.313609 0.114614 0.809105 0.057 Uiso 1 1 calc R U . . .
C04H C 1.1143(4) 0.2797(4) -0.0557(3) 0.0751(18) Uani 1 1 d . . . . .
H04H H 1.109575 0.278285 -0.098682 0.090 Uiso 1 1 calc R U . . .
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'
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
N00K Zn01 Cl0D 103.32(9) . . ?
N00K Zn01 N00W 77.04(11) . . ?
N00K Zn01 N014 118.04(12) . . ?
N00W Zn01 Cl0D 178.31(9) . . ?
N00X Zn01 Cl0D 100.31(9) . . ?
N00X Zn01 N00K 112.45(11) . . ?
N00X Zn01 N00W 78.05(12) . . ?
N00X Zn01 N014 116.16(13) . . ?
N014 Zn01 Cl0D 103.32(10) . . ?
N014 Zn01 N00W 77.87(12) . . ?
N00P Zn02 Cl0C 101.97(9) . . ?
N00P Zn02 N00R 77.47(12) . . ?
N00Q Zn02 Cl0C 102.14(9) . . ?
N00Q Zn02 N00P 113.91(11) . . ?
N00Q Zn02 N00R 76.63(11) . . ?
N00R Zn02 Cl0C 178.21(8) . . ?
N015 Zn02 Cl0C 102.98(10) . . ?
N015 Zn02 N00P 115.42(13) . . ?
N015 Zn02 N00Q 117.29(12) . . ?
N015 Zn02 N00R 78.78(13) . . ?
N00T Zn03 Cl07 104.18(10) . . ?
N00T Zn03 N00U 113.89(12) . . ?
N00T Zn03 N013 118.12(13) . . ?
N00T Zn03 N017 77.54(12) . . ?
N00U Zn03 Cl07 101.37(10) . . ?
N00U Zn03 N013 114.91(13) . . ?
N00U Zn03 N017 78.36(13) . . ?
N013 Zn03 Cl07 101.08(10) . . ?
N013 Zn03 N017 77.47(13) . . ?
N017 Zn03 Cl07 178.18(9) . . ?
N00J Zn04 Cl0A 100.82(9) . . ?
N00J Zn04 N011 77.35(12) . . ?
N00O Zn04 Cl0A 103.76(9) . . ?
N00O Zn04 N00J 116.31(12) . . ?
N00O Zn04 N011 78.31(12) . . ?
N00O Zn04 N016 111.17(14) . . ?
N011 Zn04 Cl0A 177.74(9) . . ?
N016 Zn04 Cl0A 102.10(10) . . ?
N016 Zn04 N00J 119.48(13) . . ?
N016 Zn04 N011 77.83(12) . . ?
N00S Zn05 Cl09 101.21(10) . . ?
N00S Zn05 N010 77.70(12) . . ?
N00V Zn05 Cl09 103.33(9) . . ?
N00V Zn05 N00S 117.33(13) . . ?
N00V Zn05 N010 78.78(12) . . ?
N00V Zn05 N01A 111.38(14) . . ?
N010 Zn05 Cl09 177.89(9) . . ?
N01A Zn05 Cl09 101.44(10) . . ?
N01A Zn05 N00S 118.70(13) . . ?
N01A Zn05 N010 77.64(12) . . ?
N00Y Zn06 Cl08 103.70(10) . . ?
N00Y Zn06 N00Z 114.68(13) . . ?
N00Y Zn06 N012 115.89(13) . . ?
N00Y Zn06 N018 78.36(13) . . ?
N00Z Zn06 Cl08 100.64(10) . . ?
N00Z Zn06 N018 78.02(13) . . ?
N012 Zn06 Cl08 101.38(10) . . ?
N012 Zn06 N00Z 117.01(13) . . ?
N012 Zn06 N018 77.93(14) . . ?
N018 Zn06 Cl08 177.90(9) . . ?
C01H N00J Zn04 124.6(2) . . ?
C02J N00J Zn04 116.2(3) . . ?
C02J N00J C01H 119.2(3) . . ?
C01L N00K Zn01 123.0(2) . . ?
C01L N00K C01O 118.8(3) . . ?
C01O N00K Zn01 117.8(2) . . ?
C01K N00O Zn04 123.4(2) . . ?
C01K N00O C02M 118.9(3) . . ?
C02M N00O Zn04 117.6(3) . . ?
C01I N00P Zn02 123.0(3) . . ?
C02B N00P Zn02 117.3(3) . . ?
C02B N00P C01I 119.6(3) . . ?
C01N N00Q Zn02 121.7(2) . . ?
C01R N00Q Zn02 118.3(2) . . ?
C01R N00Q C01N 119.7(3) . . ?
C01S N00R Zn02 106.7(2) . . ?
C02F N00R Zn02 106.7(2) . . ?
C02F N00R C01S 112.6(3) . . ?
C02F N00R C02I 112.8(3) . . ?
C02I N00R Zn02 105.6(2) . . ?
C02I N00R C01S 111.8(3) . . ?
C022 N00S Zn05 124.3(2) . . ?
C02S N00S Zn05 117.9(3) . . ?
C02S N00S C022 117.5(3) . . ?
C01C N00T Zn03 118.3(3) . . ?
C01C N00T C029 117.8(3) . . ?
C029 N00T Zn03 123.5(3) . . ?
C01X N00U Zn03 124.2(3) . . ?
C01X N00U C03X 120.6(3) . . ?
C03X N00U Zn03 115.2(3) . . ?
C020 N00V Zn05 124.6(3) . . ?
C03R N00V Zn05 115.9(3) . . ?
C03R N00V C020 119.5(3) . . ?
C027 N00W Zn01 106.6(2) . . ?
C02O N00W Zn01 106.3(2) . . ?
C02O N00W C027 111.6(3) . . ?
C032 N00W Zn01 106.2(2) . . ?
C032 N00W C027 112.8(3) . . ?
C032 N00W C02O 112.7(3) . . ?
C01Q N00X Zn01 123.0(3) . . ?
C01Q N00X C026 119.1(3) . . ?
C026 N00X Zn01 117.6(2) . . ?
C02C N00Y Zn06 117.0(3) . . ?
C02C N00Y C02Y 119.2(4) . . ?
C02Y N00Y Zn06 123.8(3) . . ?
C01P N00Z Zn06 116.5(3) . . ?
C02P N00Z Zn06 124.0(3) . . ?
C02P N00Z C01P 119.4(3) . . ?
C03A N010 Zn05 107.5(3) . . ?
C03A N010 C03K 110.3(3) . . ?
C03K N010 Zn05 106.3(2) . . ?
C049 N010 Zn05 106.7(2) . . ?
C049 N010 C03A 114.1(3) . . ?
C049 N010 C03K 111.6(3) . . ?
C02G N011 Zn04 107.2(2) . . ?
C02G N011 C03N 113.0(3) . . ?
C02G N011 C04F 114.5(3) . . ?
C03N N011 Zn04 105.3(2) . . ?
C04F N011 Zn04 107.1(2) . . ?
C04F N011 C03N 109.1(3) . . ?
C02Q N012 Zn06 123.6(3) . . ?
C02Q N012 C03D 119.7(4) . . ?
C03D N012 Zn06 116.6(3) . . ?
C01V N013 Zn03 116.8(3) . . ?
C01V N013 C02U 119.3(4) . . ?
C02U N013 Zn03 123.8(3) . . ?
C03J N014 Zn01 116.0(3) . . ?
C03M N014 Zn01 123.8(3) . . ?
C03M N014 C03J 119.9(4) . . ?
C01Z N015 Zn02 116.0(3) . . ?
C03F N015 Zn02 124.1(3) . . ?
C03F N015 C01Z 119.6(4) . . ?
C024 N016 Zn04 123.7(3) . . ?
C039 N016 Zn04 117.1(3) . . ?
C039 N016 C024 119.2(4) . . ?
C03B N017 Zn03 106.8(2) . . ?
C03G N017 Zn03 105.3(2) . . ?
C03G N017 C03B 112.4(3) . . ?
C03U N017 Zn03 105.5(2) . . ?
C03U N017 C03B 112.4(3) . . ?
C03U N017 C03G 113.6(3) . . ?
C03I N018 Zn06 105.4(2) . . ?
C03S N018 Zn06 106.7(3) . . ?
C03S N018 C03I 112.4(3) . . ?
C03S N018 C044 112.3(4) . . ?
C044 N018 Zn06 105.6(2) . . ?
C044 N018 C03I 113.7(4) . . ?
C01U N01A Zn05 123.4(3) . . ?
C01U N01A C02X 119.0(4) . . ?
C02X N01A Zn05 117.5(2) . . ?
C01L C01B H01B 120.5 . . ?
C02H C01B H01B 120.5 . . ?
C02H C01B C01L 118.9(3) . . ?
N00T C01C C02L 122.7(4) . . ?
N00T C01C C03B 115.6(3) . . ?
C02L C01C C03B 121.7(4) . . ?
C01N C01E H01E 120.8 . . ?
C01N C01E C01W 118.4(4) . . ?
C01W C01E H01E 120.8 . . ?
C01R C01F H01F 120.7 . . ?
C01W C01F H01F 120.7 . . ?
C01W C01F C01R 118.6(3) . . ?
N00J C01H H01H 118.8 . . ?
N00J C01H C025 122.4(4) . . ?
C025 C01H H01H 118.8 . . ?
N00P C01I H01I 119.0 . . ?
N00P C01I C021 122.0(4) . . ?
C021 C01I H01I 119.0 . . ?
N00O C01K H01K 119.2 . . ?
N00O C01K C02A 121.5(3) . . ?
C02A C01K H01K 119.2 . . ?
N00K C01L C01B 122.7(3) . . ?
N00K C01L H01L 118.7 . . ?
C01B C01L H01L 118.7 . . ?
C01O C01M H01M 120.3 . . ?
C01O C01M C02H 119.4(3) . . ?
C02H C01M H01M 120.3 . . ?
N00Q C01N C01E 121.6(3) . . ?
N00Q C01N H01N 119.2 . . ?
C01E C01N H01N 119.2 . . ?
N00K C01O C01M 121.1(3) . . ?
N00K C01O C032 115.5(3) . . ?
C01M C01O C032 123.4(3) . . ?
N00Z C01P C01T 121.6(4) . . ?
N00Z C01P C03S 117.3(3) . . ?
C01T C01P C03S 121.0(4) . . ?
N00X C01Q H01Q 118.9 . . ?
N00X C01Q C023 122.1(4) . . ?
C023 C01Q H01Q 118.9 . . ?
N00Q C01R C01F 122.0(3) . . ?
N00Q C01R C01S 116.3(3) . . ?
C01F C01R C01S 121.7(3) . . ?
N00R C01S C01R 109.7(3) . . ?
N00R C01S H01A 109.7 . . ?
N00R C01S H01C 109.7 . . ?
C01R C01S H01A 109.7 . . ?
C01R C01S H01C 109.7 . . ?
H01A C01S H01C 108.2 . . ?
C01P C01T H01T 120.5 . . ?
C038 C01T C01P 119.1(4) . . ?
C038 C01T H01T 120.5 . . ?
N01A C01U H01U 119.0 . . ?
N01A C01U C02K 122.1(4) . . ?
C02K C01U H01U 119.0 . . ?
N013 C01V C03G 116.2(4) . . ?
N013 C01V C03Z 121.4(4) . . ?
C03Z C01V C03G 122.4(4) . . ?
C01E C01W H01W 120.2 . . ?
C01F C01W C01E 119.6(3) . . ?
C01F C01W H01W 120.2 . . ?
N00U C01X H01X 119.1 . . ?
N00U C01X C03W 121.8(4) . . ?
C03W C01X H01X 119.1 . . ?
N015 C01Z C02I 117.4(3) . . ?
N015 C01Z C045 120.2(5) . . ?
C045 C01Z C02I 122.4(4) . . ?
N00V C020 H020 118.4 . . ?
N00V C020 C02E 123.2(4) . . ?
C02E C020 H020 118.4 . . ?
C01I C021 H021 120.3 . . ?
C01I C021 C03O 119.4(4) . . ?
C03O C021 H021 120.3 . . ?
N00S C022 H022 118.6 . . ?
C02N C022 N00S 122.8(4) . . ?
C02N C022 H022 118.6 . . ?
C01Q C023 H023 120.9 . . ?
C035 C023 C01Q 118.3(4) . . ?
C035 C023 H023 120.9 . . ?
N016 C024 H024 119.1 . . ?
N016 C024 C028 121.9(4) . . ?
C028 C024 H024 119.1 . . ?
C01H C025 H025 120.8 . . ?
C01H C025 C02T 118.5(4) . . ?
C02T C025 H025 120.8 . . ?
N00X C026 C027 117.0(3) . . ?
N00X C026 C02V 121.4(4) . . ?
C02V C026 C027 121.5(3) . . ?
N00W C027 C026 110.2(3) . . ?
N00W C027 H02A 109.6 . . ?
N00W C027 H02B 109.6 . . ?
C026 C027 H02A 109.6 . . ?
C026 C027 H02B 109.6 . . ?
H02A C027 H02B 108.1 . . ?
C024 C028 H028 120.9 . . ?
C04E C028 C024 118.2(4) . . ?
C04E C028 H028 120.9 . . ?
N00T C029 H029 118.6 . . ?
N00T C029 C02W 122.8(4) . . ?
C02W C029 H029 118.6 . . ?
C01K C02A H02J 120.1 . . ?
C033 C02A C01K 119.9(4) . . ?
C033 C02A H02J 120.1 . . ?
N00P C02B C02F 116.7(3) . . ?
N00P C02B C031 120.8(4) . . ?
C031 C02B C02F 122.4(4) . . ?
N00Y C02C C03I 116.8(4) . . ?
N00Y C02C C03T 121.1(4) . . ?
C03T C02C C03I 122.1(4) . . ?
C020 C02E H02N 121.3 . . ?
C020 C02E C03V 117.5(4) . . ?
C03V C02E H02N 121.3 . . ?
N00R C02F C02B 110.7(3) . . ?
N00R C02F H02E 109.5 . . ?
N00R C02F H02F 109.5 . . ?
C02B C02F H02E 109.5 . . ?
C02B C02F H02F 109.5 . . ?
H02E C02F H02F 108.1 . . ?
N011 C02G H02K 109.7 . . ?
N011 C02G H02M 109.7 . . ?
N011 C02G C02J 110.0(3) . . ?
H02K C02G H02M 108.2 . . ?
C02J C02G H02K 109.7 . . ?
C02J C02G H02M 109.7 . . ?
C01B C02H C01M 118.9(3) . . ?
C01B C02H H02H 120.5 . . ?
C01M C02H H02H 120.5 . . ?
N00R C02I C01Z 111.0(3) . . ?
N00R C02I H02G 109.4 . . ?
N00R C02I H02I 109.4 . . ?
C01Z C02I H02G 109.4 . . ?
C01Z C02I H02I 109.4 . . ?
H02G C02I H02I 108.0 . . ?
N00J C02J C02G 117.1(3) . . ?
N00J C02J C02R 121.2(4) . . ?
C02R C02J C02G 121.6(4) . . ?
C01U C02K H02O 120.5 . . ?
C01U C02K C047 119.0(4) . . ?
C047 C02K H02O 120.5 . . ?
C01C C02L H02L 120.7 . . ?
C01C C02L C03E 118.7(4) . . ?
C03E C02L H02L 120.7 . . ?
N00O C02M C036 122.4(4) . . ?
N00O C02M C03N 115.6(3) . . ?
C036 C02M C03N 122.0(4) . . ?
C022 C02N H02P 120.5 . . ?
C022 C02N C03C 119.1(4) . . ?
C03C C02N H02P 120.5 . . ?
N00W C02O H02C 109.5 . . ?
N00W C02O H02D 109.5 . . ?
N00W C02O C03J 110.7(3) . . ?
H02C C02O H02D 108.1 . . ?
C03J C02O H02C 109.5 . . ?
C03J C02O H02D 109.5 . . ?
N00Z C02P H02Q 119.0 . . ?
N00Z C02P C037 122.1(4) . . ?
C037 C02P H02Q 119.0 . . ?
N012 C02Q H02S 119.3 . . ?
N012 C02Q C040 121.3(4) . . ?
C040 C02Q H02S 119.3 . . ?
C02J C02R H02R 120.3 . . ?
C02T C02R C02J 119.5(4) . . ?
C02T C02R H02R 120.3 . . ?
N00S C02S C030 122.4(4) . . ?
N00S C02S C03A 115.6(4) . . ?
C030 C02S C03A 121.9(4) . . ?
C025 C02T H02T 120.4 . . ?
C02R C02T C025 119.2(4) . . ?
C02R C02T H02T 120.4 . . ?
N013 C02U H02U 119.3 . . ?
N013 C02U C043 121.4(4) . . ?
C043 C02U H02U 119.3 . . ?
C026 C02V H02V 120.2 . . ?
C035 C02V C026 119.6(4) . . ?
C035 C02V H02V 120.2 . . ?
C029 C02W H02W 120.7 . . ?
C029 C02W C03E 118.7(4) . . ?
C03E C02W H02W 120.7 . . ?
N01A C02X C03K 116.2(4) . . ?
N01A C02X C03P 122.3(4) . . ?
C03P C02X C03K 121.5(4) . . ?
N00Y C02Y H02Y 118.4 . . ?
N00Y C02Y C03H 123.1(4) . . ?
C03H C02Y H02Y 118.4 . . ?
C02S C030 H030 120.7 . . ?
C03C C030 C02S 118.6(4) . . ?
C03C C030 H030 120.7 . . ?
C02B C031 H031 120.3 . . ?
C03O C031 C02B 119.4(4) . . ?
C03O C031 H031 120.3 . . ?
N00W C032 C01O 110.8(3) . . ?
N00W C032 H03A 109.5 . . ?
N00W C032 H03B 109.5 . . ?
C01O C032 H03A 109.5 . . ?
C01O C032 H03B 109.5 . . ?
H03A C032 H03B 108.1 . . ?
C02A C033 H033 121.2 . . ?
C02A C033 C036 117.6(4) . . ?
C036 C033 H033 121.2 . . ?
C03D C034 H034 119.6 . . ?
C04C C034 H034 119.6 . . ?
C04C C034 C03D 120.8(4) . . ?
C023 C035 H035 120.3 . . ?
C02V C035 C023 119.5(4) . . ?
C02V C035 H035 120.3 . . ?
C02M C036 C033 119.6(4) . . ?
C02M C036 H036 120.2 . . ?
C033 C036 H036 120.2 . . ?
C02P C037 H037 120.7 . . ?
C02P C037 C038 118.5(4) . . ?
C038 C037 H037 120.7 . . ?
C01T C038 C037 119.2(4) . . ?
C01T C038 H038 120.4 . . ?
C037 C038 H038 120.4 . . ?
N016 C039 C04A 121.4(4) . . ?
N016 C039 C04F 117.1(4) . . ?
C04A C039 C04F 121.3(4) . . ?
N010 C03A C02S 110.2(3) . . ?
N010 C03A H03P 109.6 . . ?
N010 C03A H03Q 109.6 . . ?
C02S C03A H03P 109.6 . . ?
C02S C03A H03Q 109.6 . . ?
H03P C03A H03Q 108.1 . . ?
N017 C03B C01C 112.5(3) . . ?
N017 C03B H03C 109.1 . . ?
N017 C03B H03D 109.1 . . ?
C01C C03B H03C 109.1 . . ?
C01C C03B H03D 109.1 . . ?
H03C C03B H03D 107.8 . . ?
C02N C03C H03R 120.2 . . ?
C030 C03C C02N 119.5(4) . . ?
C030 C03C H03R 120.2 . . ?
N012 C03D C034 120.4(4) . . ?
N012 C03D C044 117.0(4) . . ?
C034 C03D C044 122.6(4) . . ?
C02L C03E C02W 119.3(4) . . ?
C02L C03E H03E 120.3 . . ?
C02W C03E H03E 120.3 . . ?
N015 C03F H03F 118.7 . . ?
N015 C03F C048 122.5(5) . . ?
C048 C03F H03F 118.7 . . ?
N017 C03G C01V 110.7(3) . . ?
N017 C03G H03G 109.5 . . ?
N017 C03G H03H 109.5 . . ?
C01V C03G H03G 109.5 . . ?
C01V C03G H03H 109.5 . . ?
H03G C03G H03H 108.1 . . ?
C02Y C03H H03Y 121.1 . . ?
C02Y C03H C03Y 117.9(5) . . ?
C03Y C03H H03Y 121.1 . . ?
N018 C03I C02C 109.8(3) . . ?
N018 C03I H03 109.7 . . ?
N018 C03I H 109.7 . . ?
C02C C03I H03 109.7 . . ?
C02C C03I H 109.7 . . ?
H03 C03I H 108.2 . . ?
N014 C03J C02O 117.2(3) . . ?
N014 C03J C042 120.7(4) . . ?
C042 C03J C02O 122.1(4) . . ?
N010 C03K C02X 109.3(3) . . ?
N010 C03K H03S 109.8 . . ?
N010 C03K H03T 109.8 . . ?
C02X C03K H03S 109.8 . . ?
C02X C03K H03T 109.8 . . ?
H03S C03K H03T 108.3 . . ?
C03M C03L H03L 120.9 . . ?
C04B C03L H03L 120.9 . . ?
C04B C03L C03M 118.1(4) . . ?
N014 C03M C03L 121.5(5) . . ?
N014 C03M H03M 119.2 . . ?
C03L C03M H03M 119.2 . . ?
N011 C03N C02M 110.1(3) . . ?
N011 C03N H03K 109.6 . . ?
N011 C03N H03N 109.6 . . ?
C02M C03N H03K 109.6 . . ?
C02M C03N H03N 109.6 . . ?
H03K C03N H03N 108.1 . . ?
C021 C03O H03O 120.6 . . ?
C031 C03O C021 118.7(4) . . ?
C031 C03O H03O 120.6 . . ?
C02X C03P H03U 121.1 . . ?
C047 C03P C02X 117.8(4) . . ?
C047 C03P H03U 121.1 . . ?
C03R C03Q H03V 120.6 . . ?
C03R C03Q C03V 118.8(4) . . ?
C03V C03Q H03V 120.6 . . ?
N00V C03R C03Q 120.8(4) . . ?
N00V C03R C049 117.8(4) . . ?
C03Q C03R C049 121.4(4) . . ?
N018 C03S C01P 111.1(3) . . ?
N018 C03S H1 109.4 . . ?
N018 C03S HA 109.4 . . ?
C01P C03S H1 109.4 . . ?
C01P C03S HA 109.4 . . ?
H1 C03S HA 108.0 . . ?
C02C C03T H2 120.4 . . ?
C03Y C03T C02C 119.1(4) . . ?
C03Y C03T H2 120.4 . . ?
N017 C03U H03I 109.4 . . ?
N017 C03U H03J 109.4 . . ?
N017 C03U C03X 111.3(4) . . ?
H03I C03U H03J 108.0 . . ?
C03X C03U H03I 109.4 . . ?
C03X C03U H03J 109.4 . . ?
C02E C03V C03Q 120.1(4) . . ?
C02E C03V H03X 120.0 . . ?
C03Q C03V H03X 120.0 . . ?
C01X C03W H03W 120.9 . . ?
C01X C03W C04D 118.3(5) . . ?
C04D C03W H03W 120.9 . . ?
N00U C03X C03U 117.9(3) . . ?
N00U C03X C046 120.9(4) . . ?
C046 C03X C03U 121.0(4) . . ?
C03H C03Y H3 120.2 . . ?
C03T C03Y C03H 119.6(4) . . ?
C03T C03Y H3 120.2 . . ?
C01V C03Z H03Z 120.3 . . ?
C01V C03Z C04H 119.4(5) . . ?
C04H C03Z H03Z 120.3 . . ?
C02Q C040 H040 120.3 . . ?
C04C C040 C02Q 119.5(4) . . ?
C04C C040 H040 120.3 . . ?
C045 C041 H041 120.5 . . ?
C045 C041 C048 118.9(4) . . ?
C048 C041 H041 120.5 . . ?
C03J C042 H042 120.3 . . ?
C04B C042 C03J 119.4(5) . . ?
C04B C042 H042 120.3 . . ?
C02U C043 H043 120.3 . . ?
C04H C043 C02U 119.4(5) . . ?
C04H C043 H043 120.3 . . ?
N018 C044 C03D 111.2(3) . . ?
N018 C044 H04J 109.4 . . ?
N018 C044 H04K 109.4 . . ?
C03D C044 H04J 109.4 . . ?
C03D C044 H04K 109.4 . . ?
H04J C044 H04K 108.0 . . ?
C01Z C045 H045 120.0 . . ?
C041 C045 C01Z 119.9(5) . . ?
C041 C045 H045 120.0 . . ?
C03X C046 H046 121.2 . . ?
C04D C046 C03X 117.5(5) . . ?
C04D C046 H046 121.2 . . ?
C02K C047 C03P 119.9(4) . . ?
C02K C047 H047 120.1 . . ?
C03P C047 H047 120.1 . . ?
C03F C048 C041 118.7(5) . . ?
C03F C048 H048 120.6 . . ?
C041 C048 H048 120.6 . . ?
N010 C049 C03R 110.3(4) . . ?
N010 C049 H04G 109.6 . . ?
N010 C049 H04I 109.6 . . ?
C03R C049 H04G 109.6 . . ?
C03R C049 H04I 109.6 . . ?
H04G C049 H04I 108.1 . . ?
C039 C04A H04A 120.8 . . ?
C04E C04A C039 118.4(5) . . ?
C04E C04A H04A 120.8 . . ?
C03L C04B H04B 119.8 . . ?
C042 C04B C03L 120.4(4) . . ?
C042 C04B H04B 119.8 . . ?
C034 C04C H04L 120.9 . . ?
C040 C04C C034 118.3(4) . . ?
C040 C04C H04L 120.9 . . ?
C03W C04D H04D 119.6 . . ?
C046 C04D C03W 120.8(4) . . ?
C046 C04D H04D 119.6 . . ?
C028 C04E C04A 120.8(5) . . ?
C028 C04E H04E 119.6 . . ?
C04A C04E H04E 119.6 . . ?
N011 C04F C039 108.2(3) . . ?
N011 C04F H04C 110.1 . . ?
N011 C04F H04F 110.1 . . ?
C039 C04F H04C 110.1 . . ?
C039 C04F H04F 110.1 . . ?
H04C C04F H04F 108.4 . . ?
C03Z C04H H04H 120.5 . . ?
C043 C04H C03Z 119.0(5) . . ?
C043 C04H H04H 120.5 . . ?
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
Zn01 Cl0D 2.2668(12) . ?
Zn01 N00K 2.070(3) . ?
Zn01 N00W 2.265(3) . ?
Zn01 N00X 2.064(3) . ?
Zn01 N014 2.084(3) . ?
Zn02 Cl0C 2.2751(12) . ?
Zn02 N00P 2.081(3) . ?
Zn02 N00Q 2.077(3) . ?
Zn02 N00R 2.253(3) . ?
Zn02 N015 2.063(3) . ?
Zn03 Cl07 2.2769(14) . ?
Zn03 N00T 2.051(3) . ?
Zn03 N00U 2.064(3) . ?
Zn03 N013 2.073(3) . ?
Zn03 N017 2.236(3) . ?
Zn04 Cl0A 2.2713(11) . ?
Zn04 N00J 2.079(3) . ?
Zn04 N00O 2.062(3) . ?
Zn04 N011 2.235(3) . ?
Zn04 N016 2.072(3) . ?
Zn05 Cl09 2.2728(11) . ?
Zn05 N00S 2.080(3) . ?
Zn05 N00V 2.055(3) . ?
Zn05 N010 2.249(3) . ?
Zn05 N01A 2.070(3) . ?
Zn06 Cl08 2.2718(14) . ?
Zn06 N00Y 2.051(3) . ?
Zn06 N00Z 2.074(3) . ?
Zn06 N012 2.068(3) . ?
Zn06 N018 2.232(4) . ?
N00J C01H 1.352(5) . ?
N00J C02J 1.336(5) . ?
N00K C01L 1.338(4) . ?
N00K C01O 1.360(4) . ?
N00O C01K 1.339(5) . ?
N00O C02M 1.353(5) . ?
N00P C01I 1.347(5) . ?
N00P C02B 1.340(5) . ?
N00Q C01N 1.354(5) . ?
N00Q C01R 1.333(4) . ?
N00R C01S 1.474(4) . ?
N00R C02F 1.466(5) . ?
N00R C02I 1.473(5) . ?
N00S C022 1.362(5) . ?
N00S C02S 1.340(5) . ?
N00T C01C 1.350(5) . ?
N00T C029 1.364(5) . ?
N00U C01X 1.329(5) . ?
N00U C03X 1.349(5) . ?
N00V C020 1.347(5) . ?
N00V C03R 1.333(5) . ?
N00W C027 1.480(5) . ?
N00W C02O 1.466(5) . ?
N00W C032 1.457(5) . ?
N00X C01Q 1.336(5) . ?
N00X C026 1.346(5) . ?
N00Y C02C 1.338(5) . ?
N00Y C02Y 1.351(5) . ?
N00Z C01P 1.337(5) . ?
N00Z C02P 1.335(5) . ?
N010 C03A 1.462(5) . ?
N010 C03K 1.482(5) . ?
N010 C049 1.435(5) . ?
N011 C02G 1.437(5) . ?
N011 C03N 1.499(5) . ?
N011 C04F 1.486(5) . ?
N012 C02Q 1.335(5) . ?
N012 C03D 1.338(5) . ?
N013 C01V 1.341(5) . ?
N013 C02U 1.344(5) . ?
N014 C03J 1.364(5) . ?
N014 C03M 1.327(5) . ?
N015 C01Z 1.355(6) . ?
N015 C03F 1.345(5) . ?
N016 C024 1.346(4) . ?
N016 C039 1.338(5) . ?
N017 C03B 1.469(5) . ?
N017 C03G 1.467(5) . ?
N017 C03U 1.456(5) . ?
N018 C03I 1.487(5) . ?
N018 C03S 1.467(6) . ?
N018 C044 1.480(6) . ?
N01A C01U 1.337(4) . ?
N01A C02X 1.350(5) . ?
C01B H01B 0.9300 . ?
C01B C01L 1.379(5) . ?
C01B C02H 1.373(5) . ?
C01C C02L 1.381(6) . ?
C01C C03B 1.504(6) . ?
C01E H01E 0.9300 . ?
C01E C01N 1.386(5) . ?
C01E C01W 1.400(5) . ?
C01F H01F 0.9300 . ?
C01F C01R 1.393(5) . ?
C01F C01W 1.382(5) . ?
C01H H01H 0.9300 . ?
C01H C025 1.383(5) . ?
C01I H01I 0.9300 . ?
C01I C021 1.348(5) . ?
C01K H01K 0.9300 . ?
C01K C02A 1.399(5) . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01M C01O 1.376(5) . ?
C01M C02H 1.398(5) . ?
C01N H01N 0.9300 . ?
C01O C032 1.503(5) . ?
C01P C01T 1.384(5) . ?
C01P C03S 1.519(6) . ?
C01Q H01Q 0.9300 . ?
C01Q C023 1.396(5) . ?
C01R C01S 1.501(5) . ?
C01S H01A 0.9700 . ?
C01S H01C 0.9700 . ?
C01T H01T 0.9300 . ?
C01T C038 1.376(6) . ?
C01U H01U 0.9300 . ?
C01U C02K 1.381(6) . ?
C01V C03G 1.499(6) . ?
C01V C03Z 1.378(6) . ?
C01W H01W 0.9300 . ?
C01X H01X 0.9300 . ?
C01X C03W 1.371(5) . ?
C01Z C02I 1.490(6) . ?
C01Z C045 1.391(6) . ?
C020 H020 0.9300 . ?
C020 C02E 1.371(6) . ?
C021 H021 0.9300 . ?
C021 C03O 1.389(6) . ?
C022 H022 0.9300 . ?
C022 C02N 1.361(6) . ?
C023 H023 0.9300 . ?
C023 C035 1.395(6) . ?
C024 H024 0.9300 . ?
C024 C028 1.385(6) . ?
C025 H025 0.9300 . ?
C025 C02T 1.384(6) . ?
C026 C027 1.508(5) . ?
C026 C02V 1.399(6) . ?
C027 H02A 0.9700 . ?
C027 H02B 0.9700 . ?
C028 H028 0.9300 . ?
C028 C04E 1.357(7) . ?
C029 H029 0.9300 . ?
C029 C02W 1.367(5) . ?
C02A H02J 0.9300 . ?
C02A C033 1.390(6) . ?
C02B C02F 1.502(5) . ?
C02B C031 1.385(6) . ?
C02C C03I 1.513(6) . ?
C02C C03T 1.408(6) . ?
C02E H02N 0.9300 . ?
C02E C03V 1.371(6) . ?
C02F H02E 0.9700 . ?
C02F H02F 0.9700 . ?
C02G H02K 0.9700 . ?
C02G H02M 0.9700 . ?
C02G C02J 1.519(6) . ?
C02H H02H 0.9300 . ?
C02I H02G 0.9700 . ?
C02I H02I 0.9700 . ?
C02J C02R 1.395(5) . ?
C02K H02O 0.9300 . ?
C02K C047 1.381(6) . ?
C02L H02L 0.9300 . ?
C02L C03E 1.389(6) . ?
C02M C036 1.373(6) . ?
C02M C03N 1.519(5) . ?
C02N H02P 0.9300 . ?
C02N C03C 1.375(6) . ?
C02O H02C 0.9700 . ?
C02O H02D 0.9700 . ?
C02O C03J 1.486(6) . ?
C02P H02Q 0.9300 . ?
C02P C037 1.381(6) . ?
C02Q H02S 0.9300 . ?
C02Q C040 1.401(6) . ?
C02R H02R 0.9300 . ?
C02R C02T 1.382(6) . ?
C02S C030 1.392(6) . ?
C02S C03A 1.526(6) . ?
C02T H02T 0.9300 . ?
C02U H02U 0.9300 . ?
C02U C043 1.385(6) . ?
C02V H02V 0.9300 . ?
C02V C035 1.355(6) . ?
C02W H02W 0.9300 . ?
C02W C03E 1.396(6) . ?
C02X C03K 1.528(5) . ?
C02X C03P 1.393(6) . ?
C02Y H02Y 0.9300 . ?
C02Y C03H 1.385(6) . ?
C030 H030 0.9300 . ?
C030 C03C 1.375(7) . ?
C031 H031 0.9300 . ?
C031 C03O 1.378(6) . ?
C032 H03A 0.9700 . ?
C032 H03B 0.9700 . ?
C033 H033 0.9300 . ?
C033 C036 1.402(6) . ?
C034 H034 0.9300 . ?
C034 C03D 1.388(6) . ?
C034 C04C 1.370(7) . ?
C035 H035 0.9300 . ?
C036 H036 0.9300 . ?
C037 H037 0.9300 . ?
C037 C038 1.387(6) . ?
C038 H038 0.9300 . ?
C039 C04A 1.385(6) . ?
C039 C04F 1.528(6) . ?
C03A H03P 0.9700 . ?
C03A H03Q 0.9700 . ?
C03B H03C 0.9700 . ?
C03B H03D 0.9700 . ?
C03C H03R 0.9300 . ?
C03D C044 1.507(6) . ?
C03E H03E 0.9300 . ?
C03F H03F 0.9300 . ?
C03F C048 1.367(6) . ?
C03G H03G 0.9700 . ?
C03G H03H 0.9700 . ?
C03H H03Y 0.9300 . ?
C03H C03Y 1.390(7) . ?
C03I H03 0.9700 . ?
C03I H 0.9700 . ?
C03J C042 1.387(6) . ?
C03K H03S 0.9700 . ?
C03K H03T 0.9700 . ?
C03L H03L 0.9300 . ?
C03L C03M 1.408(6) . ?
C03L C04B 1.380(7) . ?
C03M H03M 0.9300 . ?
C03N H03K 0.9700 . ?
C03N H03N 0.9700 . ?
C03O H03O 0.9300 . ?
C03P H03U 0.9300 . ?
C03P C047 1.387(6) . ?
C03Q H03V 0.9300 . ?
C03Q C03R 1.381(6) . ?
C03Q C03V 1.402(6) . ?
C03R C049 1.527(6) . ?
C03S H1 0.9700 . ?
C03S HA 0.9700 . ?
C03T H2 0.9300 . ?
C03T C03Y 1.389(7) . ?
C03U H03I 0.9700 . ?
C03U H03J 0.9700 . ?
C03U C03X 1.487(6) . ?
C03V H03X 0.9300 . ?
C03W H03W 0.9300 . ?
C03W C04D 1.386(7) . ?
C03X C046 1.394(6) . ?
C03Y H3 0.9300 . ?
C03Z H03Z 0.9300 . ?
C03Z C04H 1.384(8) . ?
C040 H040 0.9300 . ?
C040 C04C 1.362(6) . ?
C041 H041 0.9300 . ?
C041 C045 1.381(7) . ?
C041 C048 1.396(7) . ?
C042 H042 0.9300 . ?
C042 C04B 1.365(7) . ?
C043 H043 0.9300 . ?
C043 C04H 1.365(8) . ?
C044 H04J 0.9700 . ?
C044 H04K 0.9700 . ?
C045 H045 0.9300 . ?
C046 H046 0.9300 . ?
C046 C04D 1.382(8) . ?
C047 H047 0.9300 . ?
C048 H048 0.9300 . ?
C049 H04G 0.9700 . ?
C049 H04I 0.9700 . ?
C04A H04A 0.9300 . ?
C04A C04E 1.376(6) . ?
C04B H04B 0.9300 . ?
C04C H04L 0.9300 . ?
C04D H04D 0.9300 . ?
C04E H04E 0.9300 . ?
C04F H04C 0.9700 . ?
C04F H04F 0.9700 . ?
C04H H04H 0.9300 . ?
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
Zn01 N00K C01L C01B -171.1(3) . . . . ?
Zn01 N00K C01O C01M 173.7(3) . . . . ?
Zn01 N00K C01O C032 -7.1(4) . . . . ?
Zn01 N00W C027 C026 -34.2(3) . . . . ?
Zn01 N00W C02O C03J -36.5(4) . . . . ?
Zn01 N00W C032 C01O -37.9(3) . . . . ?
Zn01 N00X C01Q C023 -173.8(3) . . . . ?
Zn01 N00X C026 C027 -10.8(4) . . . . ?
Zn01 N00X C026 C02V 172.4(3) . . . . ?
Zn01 N014 C03J C02O -11.5(4) . . . . ?
Zn01 N014 C03J C042 170.9(3) . . . . ?
Zn01 N014 C03M C03L -171.4(3) . . . . ?
Zn02 N00P C01I C021 -174.6(3) . . . . ?
Zn02 N00P C02B C02F -8.4(4) . . . . ?
Zn02 N00P C02B C031 174.8(3) . . . . ?
Zn02 N00Q C01N C01E -172.5(3) . . . . ?
Zn02 N00Q C01R C01F 175.0(3) . . . . ?
Zn02 N00Q C01R C01S -7.3(4) . . . . ?
Zn02 N00R C01S C01R -37.4(3) . . . . ?
Zn02 N00R C02F C02B -35.6(3) . . . . ?
Zn02 N00R C02I C01Z -35.3(4) . . . . ?
Zn02 N015 C01Z C02I -10.1(4) . . . . ?
Zn02 N015 C01Z C045 171.5(3) . . . . ?
Zn02 N015 C03F C048 -172.1(3) . . . . ?
Zn03 N00T C01C C02L 175.1(3) . . . . ?
Zn03 N00T C01C C03B -4.5(4) . . . . ?
Zn03 N00T C029 C02W -173.9(3) . . . . ?
Zn03 N00U C01X C03W -178.6(3) . . . . ?
Zn03 N00U C03X C03U 1.5(5) . . . . ?
Zn03 N00U C03X C046 177.1(4) . . . . ?
Zn03 N013 C01V C03G 3.3(4) . . . . ?
Zn03 N013 C01V C03Z -177.6(3) . . . . ?
Zn03 N013 C02U C043 178.5(3) . . . . ?
Zn03 N017 C03B C01C 31.2(4) . . . . ?
Zn03 N017 C03G C01V 38.9(4) . . . . ?
Zn03 N017 C03U C03X 35.9(4) . . . . ?
Zn04 N00J C01H C025 -179.5(3) . . . . ?
Zn04 N00J C02J C02G -3.4(5) . . . . ?
Zn04 N00J C02J C02R 179.5(3) . . . . ?
Zn04 N00O C01K C02A -175.2(3) . . . . ?
Zn04 N00O C02M C036 175.5(3) . . . . ?
Zn04 N00O C02M C03N -4.9(5) . . . . ?
Zn04 N011 C02G C02J -36.7(3) . . . . ?
Zn04 N011 C03N C02M -38.0(4) . . . . ?
Zn04 N011 C04F C039 -37.3(4) . . . . ?
Zn04 N016 C024 C028 -177.7(3) . . . . ?
Zn04 N016 C039 C04A 176.8(4) . . . . ?
Zn04 N016 C039 C04F -8.2(5) . . . . ?
Zn05 N00S C022 C02N -172.2(3) . . . . ?
Zn05 N00S C02S C030 171.3(3) . . . . ?
Zn05 N00S C02S C03A -13.3(5) . . . . ?
Zn05 N00V C020 C02E -174.2(3) . . . . ?
Zn05 N00V C03R C03Q 173.3(3) . . . . ?
Zn05 N00V C03R C049 -9.1(5) . . . . ?
Zn05 N010 C03A C02S -35.1(4) . . . . ?
Zn05 N010 C03K C02X -38.0(4) . . . . ?
Zn05 N010 C049 C03R -34.1(4) . . . . ?
Zn05 N01A C01U C02K -175.7(3) . . . . ?
Zn05 N01A C02X C03K -5.6(5) . . . . ?
Zn05 N01A C02X C03P 175.6(4) . . . . ?
Zn06 N00Y C02C C03I 4.0(5) . . . . ?
Zn06 N00Y C02C C03T -177.0(3) . . . . ?
Zn06 N00Y C02Y C03H 179.3(3) . . . . ?
Zn06 N00Z C01P C01T 175.1(3) . . . . ?
Zn06 N00Z C01P C03S -1.8(5) . . . . ?
Zn06 N00Z C02P C037 -176.0(3) . . . . ?
Zn06 N012 C02Q C040 -175.5(3) . . . . ?
Zn06 N012 C03D C034 175.0(3) . . . . ?
Zn06 N012 C03D C044 -2.9(5) . . . . ?
Zn06 N018 C03I C02C 37.1(4) . . . . ?
Zn06 N018 C03S C01P 33.4(4) . . . . ?
Zn06 N018 C044 C03D 35.2(4) . . . . ?
N00J C01H C025 C02T 0.1(6) . . . . ?
N00J C02J C02R C02T -0.2(6) . . . . ?
N00K C01O C032 N00W 32.0(4) . . . . ?
N00O C01K C02A C033 0.1(6) . . . . ?
N00O C02M C036 C033 -0.3(7) . . . . ?
N00O C02M C03N N011 30.7(5) . . . . ?
N00P C01I C021 C03O -0.7(6) . . . . ?
N00P C02B C02F N00R 31.2(5) . . . . ?
N00P C02B C031 C03O 0.8(6) . . . . ?
N00Q C01R C01S N00R 31.6(5) . . . . ?
N00S C022 C02N C03C 1.9(6) . . . . ?
N00S C02S C030 C03C 0.9(6) . . . . ?
N00S C02S C03A N010 33.7(5) . . . . ?
N00T C01C C02L C03E -1.8(6) . . . . ?
N00T C01C C03B N017 -19.9(5) . . . . ?
N00T C029 C02W C03E 0.1(6) . . . . ?
N00U C01X C03W C04D 1.1(6) . . . . ?
N00U C03X C046 C04D 1.8(7) . . . . ?
N00V C020 C02E C03V 0.1(6) . . . . ?
N00V C03R C049 N010 31.0(5) . . . . ?
N00W C02O C03J N014 34.0(5) . . . . ?
N00W C02O C03J C042 -148.4(4) . . . . ?
N00X C01Q C023 C035 3.0(6) . . . . ?
N00X C026 C027 N00W 31.8(5) . . . . ?
N00X C026 C02V C035 0.5(6) . . . . ?
N00Y C02C C03I N018 -29.7(5) . . . . ?
N00Y C02C C03T C03Y -2.8(6) . . . . ?
N00Y C02Y C03H C03Y -1.8(6) . . . . ?
N00Z C01P C01T C038 0.7(6) . . . . ?
N00Z C01P C03S N018 -23.1(5) . . . . ?
N00Z C02P C037 C038 1.5(6) . . . . ?
N011 C02G C02J N00J 28.7(5) . . . . ?
N011 C02G C02J C02R -154.1(4) . . . . ?
N012 C02Q C040 C04C 1.6(7) . . . . ?
N012 C03D C044 N018 -23.9(5) . . . . ?
N013 C01V C03G N017 -30.4(5) . . . . ?
N013 C01V C03Z C04H -1.8(7) . . . . ?
N013 C02U C043 C04H -0.3(6) . . . . ?
N014 C03J C042 C04B 2.3(6) . . . . ?
N015 C01Z C02I N00R 32.5(5) . . . . ?
N015 C01Z C045 C041 2.7(6) . . . . ?
N015 C03F C048 C041 -0.3(6) . . . . ?
N016 C024 C028 C04E -0.7(7) . . . . ?
N016 C039 C04A C04E 2.3(7) . . . . ?
N016 C039 C04F N011 32.0(5) . . . . ?
N017 C03U C03X N00U -27.4(6) . . . . ?
N017 C03U C03X C046 157.0(4) . . . . ?
N01A C01U C02K C047 -0.7(7) . . . . ?
N01A C02X C03K N010 31.0(5) . . . . ?
N01A C02X C03P C047 1.2(7) . . . . ?
C01C N00T C029 C02W -0.4(6) . . . . ?
C01C C02L C03E C02W 1.4(6) . . . . ?
C01F C01R C01S N00R -150.7(3) . . . . ?
C01H N00J C02J C02G 176.0(3) . . . . ?
C01H N00J C02J C02R -1.1(6) . . . . ?
C01H C025 C02T C02R -1.4(6) . . . . ?
C01I N00P C02B C02F 175.5(3) . . . . ?
C01I N00P C02B C031 -1.3(5) . . . . ?
C01I C021 C03O C031 0.1(7) . . . . ?
C01K N00O C02M C036 -0.9(6) . . . . ?
C01K N00O C02M C03N 178.7(4) . . . . ?
C01K C02A C033 C036 -1.3(6) . . . . ?
C01L N00K C01O C01M 0.3(5) . . . . ?
C01L N00K C01O C032 179.6(3) . . . . ?
C01L C01B C02H C01M 0.1(6) . . . . ?
C01M C01O C032 N00W -148.8(4) . . . . ?
C01N N00Q C01R C01F 1.3(5) . . . . ?
C01N N00Q C01R C01S 179.0(3) . . . . ?
C01N C01E C01W C01F 1.8(5) . . . . ?
C01O N00K C01L C01B 1.9(5) . . . . ?
C01O C01M C02H C01B 2.0(6) . . . . ?
C01P N00Z C02P C037 1.8(6) . . . . ?
C01P C01T C038 C037 2.6(6) . . . . ?
C01Q N00X C026 C027 175.6(3) . . . . ?
C01Q N00X C026 C02V -1.2(5) . . . . ?
C01Q C023 C035 C02V -3.5(6) . . . . ?
C01R N00Q C01N C01E 1.0(5) . . . . ?
C01R C01F C01W C01E 0.3(6) . . . . ?
C01S N00R C02F C02B -152.3(3) . . . . ?
C01S N00R C02I C01Z 80.4(4) . . . . ?
C01T C01P C03S N018 160.0(4) . . . . ?
C01U N01A C02X C03K 177.2(4) . . . . ?
C01U N01A C02X C03P -1.6(7) . . . . ?
C01U C02K C047 C03P 0.2(7) . . . . ?
C01V N013 C02U C043 0.5(5) . . . . ?
C01V C03Z C04H C043 1.9(8) . . . . ?
C01W C01E C01N N00Q -2.5(5) . . . . ?
C01W C01F C01R N00Q -1.9(6) . . . . ?
C01W C01F C01R C01S -179.5(3) . . . . ?
C01X N00U C03X C03U -177.7(4) . . . . ?
C01X N00U C03X C046 -2.1(6) . . . . ?
C01X C03W C04D C046 -1.4(8) . . . . ?
C01Z N015 C03F C048 1.4(6) . . . . ?
C020 N00V C03R C03Q -4.5(6) . . . . ?
C020 N00V C03R C049 173.1(4) . . . . ?
C020 C02E C03V C03Q -2.4(7) . . . . ?
C022 N00S C02S C030 -2.2(6) . . . . ?
C022 N00S C02S C03A 173.3(3) . . . . ?
C022 C02N C03C C030 -3.1(6) . . . . ?
C024 N016 C039 C04A -3.1(6) . . . . ?
C024 N016 C039 C04F 171.8(4) . . . . ?
C024 C028 C04E C04A -0.1(7) . . . . ?
C026 N00X C01Q C023 -0.6(6) . . . . ?
C026 C02V C035 C023 1.9(7) . . . . ?
C027 N00W C02O C03J -152.3(3) . . . . ?
C027 N00W C032 C01O 78.5(4) . . . . ?
C027 C026 C02V C035 -176.1(4) . . . . ?
C029 N00T C01C C02L 1.3(6) . . . . ?
C029 N00T C01C C03B -178.3(3) . . . . ?
C029 C02W C03E C02L -0.5(6) . . . . ?
C02A C033 C036 C02M 1.3(6) . . . . ?
C02B N00P C01I C021 1.3(6) . . . . ?
C02B C031 C03O C021 -0.2(7) . . . . ?
C02C N00Y C02Y C03H 0.2(6) . . . . ?
C02C C03T C03Y C03H 1.1(6) . . . . ?
C02F N00R C01S C01R 79.3(4) . . . . ?
C02F N00R C02I C01Z -151.4(3) . . . . ?
C02F C02B C031 C03O -175.8(4) . . . . ?
C02G N011 C03N C02M -154.8(3) . . . . ?
C02G N011 C04F C039 81.5(4) . . . . ?
C02G C02J C02R C02T -177.2(4) . . . . ?
C02H C01B C01L N00K -2.1(6) . . . . ?
C02H C01M C01O N00K -2.3(6) . . . . ?
C02H C01M C01O C032 178.6(4) . . . . ?
C02I N00R C01S C01R -152.4(3) . . . . ?
C02I N00R C02F C02B 79.9(4) . . . . ?
C02I C01Z C045 C041 -175.7(4) . . . . ?
C02J N00J C01H C025 1.2(5) . . . . ?
C02J C02R C02T C025 1.5(6) . . . . ?
C02L C01C C03B N017 160.5(4) . . . . ?
C02M N00O C01K C02A 1.0(6) . . . . ?
C02O N00W C027 C026 81.5(4) . . . . ?
C02O N00W C032 C01O -153.9(3) . . . . ?
C02O C03J C042 C04B -175.2(4) . . . . ?
C02P N00Z C01P C01T -2.9(6) . . . . ?
C02P N00Z C01P C03S -179.8(4) . . . . ?
C02P C037 C038 C01T -3.6(6) . . . . ?
C02Q N012 C03D C034 -1.0(6) . . . . ?
C02Q N012 C03D C044 -178.9(4) . . . . ?
C02Q C040 C04C C034 -2.7(7) . . . . ?
C02S N00S C022 C02N 0.8(6) . . . . ?
C02S C030 C03C C02N 1.8(6) . . . . ?
C02U N013 C01V C03G -178.5(3) . . . . ?
C02U N013 C01V C03Z 0.5(6) . . . . ?
C02U C043 C04H C03Z -0.9(8) . . . . ?
C02V C026 C027 N00W -151.4(4) . . . . ?
C02X N01A C01U C02K 1.4(6) . . . . ?
C02X C03P C047 C02K -0.4(7) . . . . ?
C02Y N00Y C02C C03I -176.8(4) . . . . ?
C02Y N00Y C02C C03T 2.2(6) . . . . ?
C02Y C03H C03Y C03T 1.1(6) . . . . ?
C030 C02S C03A N010 -150.8(4) . . . . ?
C031 C02B C02F N00R -152.1(4) . . . . ?
C032 N00W C027 C026 -150.4(3) . . . . ?
C032 N00W C02O C03J 79.5(4) . . . . ?
C034 C03D C044 N018 158.3(4) . . . . ?
C036 C02M C03N N011 -149.8(4) . . . . ?
C039 N016 C024 C028 2.3(6) . . . . ?
C039 C04A C04E C028 -0.7(8) . . . . ?
C03A N010 C03K C02X -154.2(4) . . . . ?
C03A N010 C049 C03R 84.4(4) . . . . ?
C03A C02S C030 C03C -174.2(4) . . . . ?
C03B N017 C03G C01V 154.8(3) . . . . ?
C03B N017 C03U C03X -80.1(4) . . . . ?
C03B C01C C02L C03E 177.8(4) . . . . ?
C03D N012 C02Q C040 0.3(6) . . . . ?
C03D C034 C04C C040 2.1(7) . . . . ?
C03F N015 C01Z C02I 175.9(3) . . . . ?
C03F N015 C01Z C045 -2.6(6) . . . . ?
C03G N017 C03B C01C -83.8(4) . . . . ?
C03G N017 C03U C03X 150.8(4) . . . . ?
C03G C01V C03Z C04H 177.2(5) . . . . ?
C03I N018 C03S C01P 148.5(4) . . . . ?
C03I N018 C044 C03D -79.9(4) . . . . ?
C03I C02C C03T C03Y 176.1(4) . . . . ?
C03J N014 C03M C03L 1.8(6) . . . . ?
C03J C042 C04B C03L -0.8(7) . . . . ?
C03K N010 C03A C02S 80.3(4) . . . . ?
C03K N010 C049 C03R -149.8(3) . . . . ?
C03K C02X C03P C047 -177.6(4) . . . . ?
C03M N014 C03J C02O 174.8(4) . . . . ?
C03M N014 C03J C042 -2.8(6) . . . . ?
C03M C03L C04B C042 -0.1(7) . . . . ?
C03N N011 C02G C02J 78.9(4) . . . . ?
C03N N011 C04F C039 -150.8(3) . . . . ?
C03N C02M C036 C033 -179.8(4) . . . . ?
C03P C02X C03K N010 -150.1(4) . . . . ?
C03Q C03R C049 N010 -151.3(4) . . . . ?
C03R N00V C020 C02E 3.4(6) . . . . ?
C03R C03Q C03V C02E 1.3(7) . . . . ?
C03S N018 C03I C02C -78.7(4) . . . . ?
C03S N018 C044 C03D 151.1(4) . . . . ?
C03S C01P C01T C038 177.4(4) . . . . ?
C03T C02C C03I N018 151.4(4) . . . . ?
C03U N017 C03B C01C 146.5(4) . . . . ?
C03U N017 C03G C01V -76.1(4) . . . . ?
C03U C03X C046 C04D 177.3(5) . . . . ?
C03V C03Q C03R N00V 2.3(7) . . . . ?
C03V C03Q C03R C049 -175.3(4) . . . . ?
C03X N00U C01X C03W 0.6(6) . . . . ?
C03X C046 C04D C03W 0.0(8) . . . . ?
C03Z C01V C03G N017 150.6(4) . . . . ?
C044 N018 C03I C02C 152.3(4) . . . . ?
C044 N018 C03S C01P -81.9(5) . . . . ?
C045 C01Z C02I N00R -149.2(4) . . . . ?
C045 C041 C048 C03F 0.4(6) . . . . ?
C048 C041 C045 C01Z -1.6(6) . . . . ?
C049 N010 C03A C02S -153.2(3) . . . . ?
C049 N010 C03K C02X 77.9(4) . . . . ?
C04A C039 C04F N011 -153.0(4) . . . . ?
C04B C03L C03M N014 -0.4(7) . . . . ?
C04C C034 C03D N012 -0.2(7) . . . . ?
C04C C034 C03D C044 177.6(4) . . . . ?
C04F N011 C02G C02J -155.4(3) . . . . ?
C04F N011 C03N C02M 76.6(4) . . . . ?
C04F C039 C04A C04E -172.4(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.922 0.000 -0.704 1233.6 389.7 '200 H2O'
2 0.218 0.476 0.755 156.5 67.6 '37.5 MeOH'
3 -0.218 0.524 0.245 156.5 67.9 '37.5 MeOH'
4 0.443 0.324 0.302 19.0 0.0 ?
5 0.557 0.676 0.698 19.0 0.0 ?
