#------------------------------------------------------------------------------
#$Date: 2024-12-06 19:37:12 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296469 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/92/7249257.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_7249257
loop_
_publ_author_name
'Xu, Meng-Yuan'
'Wu, Qian'
'Wang, Chen'
'Sun, Yao'
'Teng, Yu-Kang'
'Zhang, Rui'
'Lu, Zhen-Zhong'
_publ_section_title
;
 Coordination polymers and supramolecular cages based on
 [(MS4)Cux]x−2 cluster units and N-containing ligands
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              5585
_journal_page_last               5590
_journal_paper_doi               10.1039/D4CE00493K
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C66 H42.818 Cu4 I2 N12 S4 W, 2[C3H7NO]'
_chemical_formula_sum            'C72 H56.82 Cu4 I2 N14 O2 S4 W'
_chemical_formula_weight         1970.18
_chemical_name_systematic        123
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-08-23
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-08-23 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.7000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   45.2038(8)
_cell_length_b                   19.0461(3)
_cell_length_c                   28.9481(5)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      3.14
_cell_volume                     22642.8(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            79065
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.294
_diffrn_reflns_theta_min         2.557
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.914
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5352
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1174 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.7107.
The λ/2 correction factor is Not present.
;
_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    1.156
_exptl_crystal_description       block
_exptl_crystal_F_000             7703
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.980
_refine_diff_density_min         -1.860
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         20651
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0827P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1506
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14255
_reflns_number_total             20651
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00493k2.cif
_cod_data_source_block           cu_20230719_zm_ngd_lzz_8_0m
_cod_depositor_comments
'Adding full bibliography for 7249257--7249263.cif.'
_cod_database_code               7249257
_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   0.476
_shelx_estimated_absorpt_t_min   0.426
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cu2-N12 \\sim Cu2-N12A
 with sigma of 0.02
 N12-C63 \\sim N12A-C63A
 with sigma of 0.02
 N12-C62 \\sim N12A-C62A
 with sigma of 0.02
 C63-N11 \\sim C63A-N11A
 with sigma of 0.02
 N11-C57 \\sim N11A-C57
 with sigma of 0.02
 N11-C61 \\sim N11A-C61A
 with sigma of 0.02
 C61-C62 \\sim C61A-C62A
 with sigma of 0.02
 Cu2-C63 \\sim Cu2-C63A
 with sigma of 0.04
 Cu2-C62 \\sim Cu2-C62A
 with sigma of 0.04
 N12-N11 \\sim N12A-N11A
 with sigma of 0.04
 N12-C61 \\sim N12A-C61A
 with sigma of 0.04
 C63-C57 \\sim C63A-C57
 with sigma of 0.04
 C63-C61 \\sim C63A-C61A
 with sigma of 0.04
 C63-C62 \\sim C63A-C62A
 with sigma of 0.04
 N11-C62 \\sim N11A-C62A
 with sigma of 0.04
 C57-C61 \\sim C57-C61A
 with sigma of 0.04
3. Rigid bond restraints
 N10, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N9, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
N11 \\sim N12 \\sim C61 \\sim C62 \\sim C63 \\sim N11A \\sim N12A \\sim C61A
\\sim C62A \\sim C63A: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
Uanis(C46) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Sof(N11A)=Sof(N12A)=Sof(C61A)=Sof(H61A)=Sof(H61B)=Sof(C62A)=Sof(H62A)=
 Sof(H62B)=Sof(C63A)=Sof(H63A)=1-FVAR(1)
 Sof(N11)=Sof(N12)=Sof(C61)=Sof(H61)=Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63)=FVAR(1)
6.a Everything fixed:
 C63, N12A
6.b Secondary CH2 refined with riding coordinates:
 C61A(H61A,H61B), C62A(H62A,H62B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C27(H27), C28(H28), C33(H33), C34(H34), C35(H35), C36(H36), C39(H39),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C49(H49),
  C50(H50), C54(H54), C55(H55), C56(H56), C59(H59), C60(H60), C64(H64),
 C65(H65), C61(H61), C62(H62), C63(H63), C63A(H63A)
;
_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+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
W1 W 0.70931(2) 0.99646(2) 0.76054(2) 0.02650(7) Uani 1 1 d . . . . .
I1 I 0.62014(2) 0.11262(3) 0.61484(2) 0.07771(17) Uani 1 1 d . . . . .
I2 I 0.33148(2) 0.99752(2) 0.11042(2) 0.03920(10) Uani 1 1 d . . . . .
Cu1 Cu 0.67698(2) 0.09234(4) 0.68755(3) 0.03836(19) Uani 1 1 d . . . . .
Cu2 Cu 0.33945(2) 0.99857(4) 0.20718(3) 0.03588(18) Uani 1 1 d D . . . .
Cu3 Cu 0.74482(2) 0.51162(4) 0.27581(3) 0.03542(18) Uani 1 1 d . . . . .
Cu4 Cu 0.67611(2) 0.89327(4) 0.69662(3) 0.03654(18) Uani 1 1 d . . . . .
S1 S 0.68702(3) 0.90343(6) 0.78121(5) 0.0341(3) Uani 1 1 d . . . . .
S2 S 0.76221(4) 1.00110(7) 0.80654(5) 0.0399(3) Uani 1 1 d . . . . .
S3 S 0.68561(3) 1.09413(6) 0.77178(5) 0.0345(3) Uani 1 1 d . . . . .
S4 S 0.69973(3) 0.98798(7) 0.67715(5) 0.0335(3) Uani 1 1 d . . . . .
N1 N 0.70679(12) 0.1679(2) 0.67740(17) 0.0376(10) Uani 1 1 d . . . . .
N2 N 0.72532(12) 0.2426(2) 0.63746(17) 0.0370(10) Uani 1 1 d . . . . .
N3 N 0.69920(11) 0.3725(2) 0.33699(16) 0.0341(10) Uani 1 1 d . . . . .
N4 N 0.71673(12) 0.4448(2) 0.29454(17) 0.0372(10) Uani 1 1 d . . . . .
N5 N 0.72672(11) 0.6037(2) 0.29138(17) 0.0350(10) Uani 1 1 d . . . . .
N6 N 0.71286(12) 0.6809(2) 0.33618(18) 0.0362(10) Uani 1 1 d . . . . .
N7 N 0.70277(12) 0.7286(2) 0.62663(17) 0.0381(10) Uani 1 1 d . . . . .
N8 N 0.69066(12) 0.8028(2) 0.67457(18) 0.0381(10) Uani 1 1 d . . . . .
N9 N 0.62789(14) 0.8722(3) 0.65700(19) 0.0544(13) Uani 1 1 d . U . . .
N10 N 0.57918(14) 0.8481(3) 0.6003(3) 0.0664(17) Uani 1 1 d . U . . .
C1 C 0.5176(2) 1.0147(5) 0.4485(3) 0.070(2) Uani 1 1 d . . . . .
C2 C 0.74896(15) 0.2354(3) 0.6858(2) 0.0366(12) Uani 1 1 d . . . . .
H2 H 0.769459 0.258502 0.699712 0.044 Uiso 1 1 calc R U . . .
C3 C 0.70040(15) 0.2014(3) 0.6344(2) 0.0405(13) Uani 1 1 d . . . . .
H3 H 0.680562 0.197045 0.604843 0.049 Uiso 1 1 calc R U . . .
C4 C 0.72591(14) 0.2903(3) 0.5994(2) 0.0363(12) Uani 1 1 d . . . . .
C5 C 0.73484(17) 0.3583(3) 0.6138(2) 0.0454(15) Uani 1 1 d . . . . .
H5 H 0.740460 0.371978 0.648003 0.054 Uiso 1 1 calc R U . . .
C6 C 0.73580(18) 0.4073(3) 0.5794(2) 0.0504(16) Uani 1 1 d . . . . .
H6 H 0.742500 0.454052 0.590140 0.061 Uiso 1 1 calc R U . . .
C7 C 0.72674(15) 0.3877(3) 0.5279(2) 0.0398(13) Uani 1 1 d . . . . .
C8 C 0.71796(14) 0.3173(3) 0.5136(2) 0.0357(12) Uani 1 1 d . . . . .
C9 C 0.71812(14) 0.2663(3) 0.5496(2) 0.0352(12) Uani 1 1 d . . . . .
C10 C 0.71112(14) 0.1955(3) 0.5339(2) 0.0380(12) Uani 1 1 d . . . . .
H10 H 0.712212 0.161078 0.558341 0.046 Uiso 1 1 calc R U . . .
C11 C 0.70291(15) 0.1752(3) 0.4853(2) 0.0401(13) Uani 1 1 d . . . . .
H11 H 0.698521 0.127136 0.476202 0.048 Uiso 1 1 calc R U . . .
C12 C 0.70084(14) 0.2256(3) 0.4476(2) 0.0364(12) Uani 1 1 d . . . . .
C13 C 0.70850(14) 0.2971(3) 0.4617(2) 0.0363(12) Uani 1 1 d . . . . .
C14 C 0.70785(14) 0.3482(3) 0.4250(2) 0.0357(12) Uani 1 1 d . . . . .
C15 C 0.71574(16) 0.4195(3) 0.4411(2) 0.0415(13) Uani 1 1 d . . . . .
H15 H 0.714797 0.454232 0.416933 0.050 Uiso 1 1 calc R U . . .
C16 C 0.72453(17) 0.4380(3) 0.4901(2) 0.0469(15) Uani 1 1 d . . . . .
H16 H 0.729370 0.485815 0.499629 0.056 Uiso 1 1 calc R U . . .
C017 C 0.71614(14) 0.6893(2) 0.4228(2) 0.0339(11) Uani 1 1 d . . . . .
C17 C 0.69931(15) 0.3256(3) 0.3751(2) 0.0390(13) Uani 1 1 d . . . . .
C18 C 0.68986(15) 0.2558(3) 0.3604(2) 0.0410(13) Uani 1 1 d . . . . .
H18 H 0.682588 0.242363 0.325729 0.049 Uiso 1 1 calc R U . . .
C19 C 0.69117(16) 0.2064(3) 0.3966(2) 0.0427(14) Uani 1 1 d . . . . .
H19 H 0.685442 0.159007 0.386592 0.051 Uiso 1 1 calc R U . . .
C20 C 0.67474(15) 0.3795(3) 0.2881(2) 0.0436(13) Uani 1 1 d . . . . .
H20 H 0.654122 0.356856 0.274938 0.052 Uiso 1 1 calc R U . . .
C21 C 0.68580(15) 0.4241(3) 0.2631(2) 0.0423(13) Uani 1 1 d . . . . .
H21 H 0.674015 0.439066 0.228950 0.051 Uiso 1 1 calc R U . . .
C22 C 0.72395(15) 0.4122(3) 0.3383(2) 0.0372(12) Uani 1 1 d . . . . .
H22 H 0.744226 0.416415 0.367071 0.045 Uiso 1 1 calc R U . . .
C23 C 0.72657(16) 0.6698(3) 0.2722(2) 0.0430(13) Uani 1 1 d . . . . .
H23 H 0.731811 0.680344 0.244431 0.052 Uiso 1 1 calc R U . . .
C24 C 0.71790(15) 0.7174(3) 0.2986(2) 0.0395(13) Uani 1 1 d . . . . .
H24 H 0.715664 0.766573 0.292684 0.047 Uiso 1 1 calc R U . . .
C25 C 0.71789(15) 0.6116(3) 0.3285(2) 0.0392(13) Uani 1 1 d . . . . .
H25 H 0.715243 0.573967 0.347943 0.047 Uiso 1 1 calc R U . . .
C26 C 0.70268(14) 0.7101(3) 0.3723(2) 0.0346(11) Uani 1 1 d . . . . .
C27 C 0.67759(15) 0.7610(3) 0.3542(2) 0.0414(13) Uani 1 1 d . . . . .
H27 H 0.668710 0.774561 0.319444 0.050 Uiso 1 1 calc R U . . .
C28 C 0.66603(14) 0.7907(3) 0.3866(2) 0.0417(13) Uani 1 1 d . . . . .
H28 H 0.649859 0.826266 0.374218 0.050 Uiso 1 1 calc R U . . .
C29 C 0.67741(14) 0.7701(3) 0.4368(2) 0.0386(12) Uani 1 1 d . . . . .
C30 C 0.70327(12) 0.7183(2) 0.4563(2) 0.0299(10) Uani 1 1 d . . . . .
C31 C 0.71514(13) 0.6967(2) 0.5073(2) 0.0315(11) Uani 1 1 d . . . . .
C32 C 0.74126(13) 0.6460(3) 0.5275(2) 0.0325(11) Uani 1 1 d . . . . .
C33 C 0.75500(13) 0.6215(3) 0.4938(2) 0.0357(12) Uani 1 1 d . . . . .
H33 H 0.772947 0.590067 0.506483 0.043 Uiso 1 1 calc R U . . .
C34 C 0.74333(13) 0.6416(2) 0.4452(2) 0.0331(11) Uani 1 1 d . . . . .
H34 H 0.753280 0.623719 0.424453 0.040 Uiso 1 1 calc R U . . .
C35 C 0.75269(14) 0.6245(3) 0.5772(2) 0.0390(12) Uani 1 1 d . . . . .
H35 H 0.769701 0.590781 0.589923 0.047 Uiso 1 1 calc R U . . .
C36 C 0.73960(15) 0.6516(3) 0.6087(2) 0.0427(13) Uani 1 1 d . . . . .
H36 H 0.747554 0.635785 0.642946 0.051 Uiso 1 1 calc R U . . .
C37 C 0.71495(14) 0.7016(3) 0.5913(2) 0.0357(12) Uani 1 1 d . . . . .
C38 C 0.70196(14) 0.7251(3) 0.5405(2) 0.0336(11) Uani 1 1 d . . . . .
C39 C 0.67520(14) 0.7759(3) 0.5192(2) 0.0390(12) Uani 1 1 d . . . . .
H39 H 0.665406 0.794811 0.539806 0.047 Uiso 1 1 calc R U . . .
C40 C 0.66482(14) 0.7953(3) 0.4710(2) 0.0398(13) Uani 1 1 d . . . . .
H40 H 0.647625 0.828596 0.458465 0.048 Uiso 1 1 calc R U . . .
C41 C 0.70119(14) 0.7972(3) 0.6387(2) 0.0388(12) Uani 1 1 d . . . . .
H41 H 0.706919 0.835755 0.623300 0.047 Uiso 1 1 calc R U . . .
C42 C 0.69344(16) 0.6894(3) 0.6575(2) 0.0467(14) Uani 1 1 d . . . . .
H42 H 0.692356 0.639682 0.658725 0.056 Uiso 1 1 calc R U . . .
C43 C 0.68601(16) 0.7364(3) 0.6863(2) 0.0479(15) Uani 1 1 d . . . . .
H43 H 0.678515 0.724093 0.711361 0.058 Uiso 1 1 calc R U . . .
C44 C 0.6103(2) 0.8370(5) 0.6806(4) 0.080(2) Uani 1 1 d . . . . .
H44 H 0.618481 0.826217 0.715822 0.097 Uiso 1 1 calc R U . . .
C45 C 0.5797(2) 0.8208(5) 0.6448(4) 0.084(3) Uani 1 1 d . . . . .
H45 H 0.562810 0.796480 0.649591 0.101 Uiso 1 1 calc R U . . .
C46 C 0.61380(10) 0.8875(2) 0.61576(17) 0.0239(8) Uani 1 1 d . U . . .
H46 H 0.620594 0.916364 0.595227 0.029 Uiso 1 1 calc R U . . .
C47 C 0.5523(2) 0.8416(5) 0.5507(4) 0.078(2) Uani 1 1 d . . . . .
C48 C 0.54190(17) 0.9014(5) 0.5180(3) 0.068(2) Uani 1 1 d . . . . .
C49 C 0.5365(2) 0.7793(6) 0.5393(4) 0.105(4) Uani 1 1 d . . . . .
H49 H 0.543231 0.741968 0.563305 0.126 Uiso 1 1 calc R U . . .
C50 C 0.5101(3) 0.7701(7) 0.4918(5) 0.129(5) Uani 1 1 d . . . . .
H50 H 0.499593 0.725696 0.483556 0.155 Uiso 1 1 calc R U . . .
C51 C 0.4990(2) 0.8245(7) 0.4562(5) 0.108(4) Uani 1 1 d . . . . .
C52 C 0.5145(2) 0.8936(7) 0.4689(4) 0.090(3) Uani 1 1 d . . . . .
C53 C 0.50376(19) 0.9481(6) 0.4363(3) 0.074(2) Uani 1 1 d . . . . .
C54 C 0.55480(19) 0.9712(5) 0.5309(3) 0.068(2) Uani 1 1 d . . . . .
H54 H 0.571708 0.979164 0.563686 0.081 Uiso 1 1 calc R U . . .
C55 C 0.5066(3) 1.0674(7) 0.4155(4) 0.098(3) Uani 1 1 d . . . . .
H55 H 0.516888 1.111809 0.425128 0.118 Uiso 1 1 calc R U . . .
C56 C 0.4806(2) 1.0613(8) 0.3675(4) 0.106(4) Uani 1 1 d . . . . .
H56 H 0.473379 1.099439 0.344277 0.127 Uiso 1 1 calc R U . . .
C57 C 0.46615(19) 0.9959(6) 0.3562(3) 0.083(3) Uani 1 1 d D . . . .
C58 C 0.47587(19) 0.9382(6) 0.3872(3) 0.076(2) Uani 1 1 d . . . . .
C59 C 0.4618(2) 0.8732(8) 0.3751(4) 0.108(4) Uani 1 1 d . . . . .
H59 H 0.444230 0.866459 0.342711 0.130 Uiso 1 1 calc R U . . .
C60 C 0.4720(3) 0.8179(7) 0.4076(4) 0.110(4) Uani 1 1 d . . . . .
H60 H 0.460988 0.774128 0.397966 0.132 Uiso 1 1 calc R U . . .
C64 C 0.5440(2) 1.0255(6) 0.4987(3) 0.076(2) Uani 1 1 d . . . . .
H64 H 0.553542 1.070673 0.508435 0.091 Uiso 1 1 calc R U . . .
C65 C 0.73779(15) 0.1895(3) 0.7100(2) 0.0384(12) Uani 1 1 d . . . . .
H65 H 0.749347 0.174203 0.744108 0.046 Uiso 1 1 calc R U . . .
N11 N 0.4383(2) 0.9776(8) 0.3073(4) 0.0717(4) Uani 0.594(8) 1 d D U P A 1
N12 N 0.3885(2) 0.9933(7) 0.2462(4) 0.0712(4) Uani 0.594(8) 1 d D U P A 1
C61 C 0.4391(3) 0.9545(9) 0.2637(4) 0.0719(4) Uani 0.594(8) 1 d D U P A 1
H61 H 0.458036 0.941134 0.259210 0.086 Uiso 0.594(8) 1 calc R U P A 1
C62 C 0.4081(3) 0.9539(9) 0.2274(4) 0.0718(4) Uani 0.594(8) 1 d D U P A 1
H62 H 0.400681 0.931299 0.195245 0.086 Uiso 0.594(8) 1 calc R U P A 1
C63 C 0.406840 0.985620 0.294510 0.072 Uani 0.5936 1 d D U P A 1
H63 H 0.398091 0.985802 0.319181 0.086 Uiso 0.594(8) 1 calc R U P A 1
N11A N 0.4394(3) 1.0035(11) 0.3053(4) 0.0718(4) Uani 0.406(8) 1 d D U P A 2
N12A N 0.388670 0.985040 0.246670 0.071 Uani 0.4064 1 d D U P A 2
C61A C 0.4407(4) 1.0216(13) 0.2610(6) 0.0719(4) Uani 0.406(8) 1 d D U P A 2
H61A H 0.458162 0.995407 0.256317 0.086 Uiso 0.406(8) 1 calc R U P A 2
H61B H 0.444845 1.072554 0.260274 0.086 Uiso 0.406(8) 1 calc R U P A 2
C62A C 0.4111(3) 1.0045(13) 0.2243(6) 0.0718(4) Uani 0.406(8) 1 d D U P A 2
H62A H 0.413445 0.964653 0.204060 0.086 Uiso 0.406(8) 1 calc R U P A 2
H62B H 0.402141 1.044906 0.201115 0.086 Uiso 0.406(8) 1 calc R U P A 2
C63A C 0.4074(3) 1.0032(12) 0.2938(5) 0.0713(4) Uani 0.406(8) 1 d D U P A 2
H63A H 0.398934 1.015239 0.317765 0.086 Uiso 0.406(8) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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
Cu1 W1 Cu2 89.66(2) 1_565 5_676 ?
Cu3 W1 Cu1 89.22(2) 7_666 1_565 ?
Cu3 W1 Cu2 177.01(3) 7_666 5_676 ?
Cu4 W1 Cu1 89.54(3) . 1_565 ?
Cu4 W1 Cu2 87.86(2) . 5_676 ?
Cu4 W1 Cu3 89.36(2) . 7_666 ?
S1 W1 Cu1 125.78(4) . 1_565 ?
S1 W1 Cu2 54.46(4) . 5_676 ?
S1 W1 Cu3 124.40(4) . 7_666 ?
S1 W1 Cu4 54.63(4) . . ?
S1 W1 S4 108.67(5) . . ?
S2 W1 Cu1 122.70(4) . 1_565 ?
S2 W1 Cu2 128.31(4) . 5_676 ?
S2 W1 Cu3 54.49(4) . 7_666 ?
S2 W1 Cu4 126.83(4) . . ?
S2 W1 S1 111.51(5) . . ?
S2 W1 S3 110.13(5) . . ?
S2 W1 S4 108.80(5) . . ?
S3 W1 Cu1 54.45(4) . 1_565 ?
S3 W1 Cu2 54.37(4) . 5_676 ?
S3 W1 Cu3 126.73(4) . 7_666 ?
S3 W1 Cu4 123.01(4) . . ?
S3 W1 S1 108.82(5) . . ?
S3 W1 S4 108.86(5) . . ?
S4 W1 Cu1 54.48(4) . 1_565 ?
S4 W1 Cu2 122.88(4) . 5_676 ?
S4 W1 Cu3 54.35(4) . 7_666 ?
S4 W1 Cu4 54.05(4) . . ?
I1 Cu1 W1 139.90(4) . 1_545 ?
S3 Cu1 W1 52.22(3) 1_545 1_545 ?
S3 Cu1 I1 122.12(5) 1_545 . ?
S3 Cu1 S4 105.22(5) 1_545 1_545 ?
S4 Cu1 W1 53.06(3) 1_545 1_545 ?
S4 Cu1 I1 111.56(5) 1_545 . ?
N1 Cu1 W1 114.02(13) . 1_545 ?
N1 Cu1 I1 105.35(13) . . ?
N1 Cu1 S3 107.87(14) . 1_545 ?
N1 Cu1 S4 103.14(13) . 1_545 ?
I2 Cu2 W1 125.78(3) . 5_676 ?
S1 Cu2 W1 51.90(3) 5_676 5_676 ?
S1 Cu2 I2 107.86(4) 5_676 . ?
S3 Cu2 W1 51.86(3) 5_676 5_676 ?
S3 Cu2 I2 113.85(5) 5_676 . ?
S3 Cu2 S1 103.75(5) 5_676 5_676 ?
N12 Cu2 W1 131.4(3) . 5_676 ?
N12 Cu2 I2 102.8(3) . . ?
N12 Cu2 S1 118.0(3) . 5_676 ?
N12 Cu2 S3 110.9(3) . 5_676 ?
N12A Cu2 I2 102.89(3) . . ?
S2 Cu3 W1 51.66(4) 7_666 7_666 ?
S2 Cu3 S4 105.09(6) 7_666 7_666 ?
S4 Cu3 W1 53.47(3) 7_666 7_666 ?
N4 Cu3 W1 137.72(12) . 7_666 ?
N4 Cu3 S2 112.56(14) . 7_666 ?
N4 Cu3 S4 119.60(14) . 7_666 ?
N4 Cu3 N5 97.20(17) . . ?
N5 Cu3 W1 125.06(12) . 7_666 ?
N5 Cu3 S2 115.06(13) . 7_666 ?
N5 Cu3 S4 107.56(14) . 7_666 ?
S1 Cu4 W1 52.73(3) . . ?
S4 Cu4 W1 53.69(4) . . ?
S4 Cu4 S1 106.41(5) . . ?
N8 Cu4 W1 132.32(14) . . ?
N8 Cu4 S1 116.84(14) . . ?
N8 Cu4 S4 110.19(13) . . ?
N9 Cu4 W1 133.72(17) . . ?
N9 Cu4 S1 108.66(15) . . ?
N9 Cu4 S4 121.19(17) . . ?
N9 Cu4 N8 93.8(2) . . ?
W1 S1 Cu2 73.65(4) . 5_676 ?
W1 S1 Cu4 72.65(4) . . ?
Cu4 S1 Cu2 109.21(6) . 5_676 ?
W1 S2 Cu3 73.84(5) . 7_666 ?
W1 S3 Cu1 73.33(4) . 1_565 ?
W1 S3 Cu2 73.77(4) . 5_676 ?
Cu1 S3 Cu2 112.49(6) 1_565 5_676 ?
W1 S4 Cu1 72.47(4) . 1_565 ?
W1 S4 Cu3 72.19(4) . 7_666 ?
W1 S4 Cu4 72.26(4) . . ?
Cu3 S4 Cu1 110.73(6) 7_666 1_565 ?
Cu4 S4 Cu1 111.55(6) . 1_565 ?
Cu4 S4 Cu3 111.28(6) . 7_666 ?
C3 N1 Cu1 124.8(4) . . ?
C3 N1 C65 105.0(5) . . ?
C65 N1 Cu1 129.9(4) . . ?
C2 N2 C4 126.3(5) . . ?
C3 N2 C2 106.5(4) . . ?
C3 N2 C4 127.0(5) . . ?
C20 N3 C17 126.5(5) . . ?
C22 N3 C17 127.1(5) . . ?
C22 N3 C20 105.9(4) . . ?
C21 N4 Cu3 125.7(4) . . ?
C22 N4 Cu3 128.3(4) . . ?
C22 N4 C21 106.0(5) . . ?
C23 N5 Cu3 128.8(4) . . ?
C25 N5 Cu3 124.5(4) . . ?
C25 N5 C23 105.9(4) . . ?
C24 N6 C26 126.2(4) . . ?
C25 N6 C24 105.2(4) . . ?
C25 N6 C26 128.5(4) . . ?
C41 N7 C37 126.9(5) . . ?
C41 N7 C42 107.1(5) . . ?
C42 N7 C37 125.8(5) . . ?
C41 N8 Cu4 125.9(4) . . ?
C41 N8 C43 105.5(5) . . ?
C43 N8 Cu4 127.5(4) . . ?
C44 N9 Cu4 120.4(5) . . ?
C46 N9 Cu4 122.8(5) . . ?
C46 N9 C44 116.7(6) . . ?
C45 N10 C46 106.2(6) . . ?
C45 N10 C47 125.0(7) . . ?
C47 N10 C46 128.8(6) . . ?
C53 C1 C64 118.4(9) . . ?
C55 C1 C53 120.7(9) . . ?
C55 C1 C64 120.9(10) . . ?
N2 C2 H2 126.4 . . ?
C65 C2 N2 107.2(5) . . ?
C65 C2 H2 126.4 . . ?
N1 C3 N2 111.9(5) . . ?
N1 C3 H3 124.0 . . ?
N2 C3 H3 124.0 . . ?
C5 C4 N2 117.6(5) . . ?
C5 C4 C9 122.2(5) . . ?
C9 C4 N2 120.2(5) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(5) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.9(5) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C16 121.8(5) . . ?
C8 C7 C6 118.6(5) . . ?
C8 C7 C16 119.5(5) . . ?
C7 C8 C9 121.3(5) . . ?
C7 C8 C13 119.0(5) . . ?
C9 C8 C13 119.6(5) . . ?
C4 C9 C8 116.8(5) . . ?
C4 C9 C10 124.3(5) . . ?
C10 C9 C8 118.9(5) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.2(5) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.3(5) . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 119.6(5) . . ?
C19 C12 C11 121.4(5) . . ?
C19 C12 C13 119.0(5) . . ?
C12 C13 C8 119.2(5) . . ?
C12 C13 C14 120.7(5) . . ?
C14 C13 C8 120.1(5) . . ?
C15 C14 C13 118.6(5) . . ?
C17 C14 C13 117.9(5) . . ?
C17 C14 C15 123.5(5) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(5) . . ?
C16 C15 H15 119.6 . . ?
C7 C16 H16 119.1 . . ?
C15 C16 C7 121.8(5) . . ?
C15 C16 H16 119.1 . . ?
C26 C017 C30 118.7(5) . . ?
C26 C017 C34 124.6(5) . . ?
C30 C017 C34 116.7(5) . . ?
C14 C17 N3 121.3(5) . . ?
C14 C17 C18 121.4(5) . . ?
C18 C17 N3 117.3(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(5) . . ?
C19 C18 H18 120.0 . . ?
C12 C19 H19 119.6 . . ?
C18 C19 C12 120.9(5) . . ?
C18 C19 H19 119.6 . . ?
N3 C20 H20 126.5 . . ?
C21 C20 N3 107.0(5) . . ?
C21 C20 H20 126.5 . . ?
N4 C21 H21 125.3 . . ?
C20 C21 N4 109.3(5) . . ?
C20 C21 H21 125.3 . . ?
N3 C22 H22 124.2 . . ?
N4 C22 N3 111.7(5) . . ?
N4 C22 H22 124.2 . . ?
N5 C23 H23 125.0 . . ?
C24 C23 N5 110.0(5) . . ?
C24 C23 H23 125.0 . . ?
N6 C24 H24 126.6 . . ?
C23 C24 N6 106.9(5) . . ?
C23 C24 H24 126.6 . . ?
N5 C25 N6 112.0(5) . . ?
N5 C25 H25 124.0 . . ?
N6 C25 H25 124.0 . . ?
C017 C26 N6 122.0(5) . . ?
C017 C26 C27 121.2(5) . . ?
C27 C26 N6 116.8(5) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.4(5) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C30 119.2(5) . . ?
C28 C29 C40 123.9(5) . . ?
C40 C29 C30 116.8(5) . . ?
C017 C30 C29 119.1(5) . . ?
C31 C30 C017 120.8(4) . . ?
C31 C30 C29 120.0(5) . . ?
C30 C31 C32 120.7(5) . . ?
C30 C31 C38 120.7(5) . . ?
C38 C31 C32 118.6(5) . . ?
C33 C32 C31 117.0(5) . . ?
C35 C32 C31 120.7(5) . . ?
C35 C32 C33 122.3(5) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 C32 122.0(5) . . ?
C34 C33 H33 119.0 . . ?
C017 C34 H34 118.7 . . ?
C33 C34 C017 122.6(5) . . ?
C33 C34 H34 118.7 . . ?
C32 C35 H35 119.9 . . ?
C32 C35 C36 120.3(5) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.1(6) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 N7 118.2(5) . . ?
C36 C37 C38 121.1(5) . . ?
C38 C37 N7 120.7(5) . . ?
C31 C38 C39 117.9(5) . . ?
C37 C38 C31 118.2(5) . . ?
C37 C38 C39 123.9(5) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(5) . . ?
C40 C39 H39 120.2 . . ?
C29 C40 H40 117.5 . . ?
C39 C40 C29 124.9(5) . . ?
C39 C40 H40 117.5 . . ?
N7 C41 H41 124.6 . . ?
N8 C41 N7 110.9(5) . . ?
N8 C41 H41 124.6 . . ?
N7 C42 H42 127.3 . . ?
C43 C42 N7 105.4(5) . . ?
C43 C42 H42 127.3 . . ?
N8 C43 C42 111.1(5) . . ?
N8 C43 H43 124.4 . . ?
C42 C43 H43 124.4 . . ?
N9 C44 H44 125.2 . . ?
C45 C44 N9 109.6(8) . . ?
C45 C44 H44 125.2 . . ?
N10 C45 H45 128.1 . . ?
C44 C45 N10 103.7(7) . . ?
C44 C45 H45 128.1 . . ?
N9 C46 N10 103.0(5) . . ?
N9 C46 H46 128.5 . . ?
N10 C46 H46 128.5 . . ?
C48 C47 N10 119.8(7) . . ?
C49 C47 N10 117.0(9) . . ?
C49 C47 C48 123.0(9) . . ?
C47 C48 C52 118.5(8) . . ?
C47 C48 C54 125.5(7) . . ?
C54 C48 C52 115.8(9) . . ?
C47 C49 H49 120.3 . . ?
C47 C49 C50 119.5(11) . . ?
C50 C49 H49 120.3 . . ?
C49 C50 H50 119.1 . . ?
C51 C50 C49 121.7(11) . . ?
C51 C50 H50 119.1 . . ?
C50 C51 C52 119.6(10) . . ?
C50 C51 C60 123.7(11) . . ?
C60 C51 C52 116.6(13) . . ?
C48 C52 C51 117.4(11) . . ?
C53 C52 C48 121.1(10) . . ?
C53 C52 C51 121.5(10) . . ?
C1 C53 C58 118.5(9) . . ?
C52 C53 C1 122.0(8) . . ?
C52 C53 C58 119.4(10) . . ?
C48 C54 H54 118.5 . . ?
C64 C54 C48 123.0(8) . . ?
C64 C54 H54 118.5 . . ?
C1 C55 H55 118.1 . . ?
C1 C55 C56 123.9(12) . . ?
C56 C55 H55 118.1 . . ?
C55 C56 H56 122.4 . . ?
C57 C56 C55 115.3(12) . . ?
C57 C56 H56 122.4 . . ?
C56 C57 N11 124.3(11) . . ?
C56 C57 N11A 104.9(12) . . ?
C58 C57 C56 125.3(9) . . ?
C58 C57 N11 110.3(11) . . ?
C58 C57 N11A 129.8(12) . . ?
C57 C58 C53 116.3(9) . . ?
C57 C58 C59 124.8(9) . . ?
C59 C58 C53 119.0(10) . . ?
C58 C59 H59 118.8 . . ?
C60 C59 C58 122.5(9) . . ?
C60 C59 H59 118.8 . . ?
C51 C60 H60 119.5 . . ?
C59 C60 C51 121.0(12) . . ?
C59 C60 H60 119.5 . . ?
C1 C64 H64 120.3 . . ?
C54 C64 C1 119.4(9) . . ?
C54 C64 H64 120.3 . . ?
N1 C65 H65 125.3 . . ?
C2 C65 N1 109.4(5) . . ?
C2 C65 H65 125.3 . . ?
C61 N11 C57 128.4(9) . . ?
C63 N11 C57 128.5(8) . . ?
C63 N11 C61 102.8(7) . . ?
C62 N12 Cu2 121.4(8) . . ?
C63 N12 Cu2 131.5(6) . . ?
C63 N12 C62 97.5(7) . . ?
N11 C61 H61 126.2 . . ?
N11 C61 C62 107.6(10) . . ?
C62 C61 H61 126.2 . . ?
N12 C62 H62 126.1 . . ?
C61 C62 N12 107.8(10) . . ?
C61 C62 H62 126.1 . . ?
N11 C63 H63 121.8 . . ?
N12 C63 N11 116.3(6) . . ?
N12 C63 H63 121.8 . . ?
C61A N11A C57 129.1(12) . . ?
C63A N11A C57 126.7(11) . . ?
C63A N11A C61A 103.6(12) . . ?
C62A N12A Cu2 120.9(6) . . ?
C63A N12A Cu2 128.6(7) . . ?
C63A N12A C62A 97.4(9) . . ?
N11A C61A H61A 110.7 . . ?
N11A C61A H61B 110.7 . . ?
N11A C61A C62A 105.2(13) . . ?
H61A C61A H61B 108.8 . . ?
C62A C61A H61A 110.7 . . ?
C62A C61A H61B 110.7 . . ?
N12A C62A H62A 109.5 . . ?
N12A C62A H62B 109.5 . . ?
C61A C62A N12A 110.7(12) . . ?
C61A C62A H62A 109.5 . . ?
C61A C62A H62B 109.5 . . ?
H62A C62A H62B 108.1 . . ?
N11A C63A H63A 122.6 . . ?
N12A C63A N11A 114.7(12) . . ?
N12A C63A H63A 122.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 Cu1 2.7119(8) 1_565 ?
W1 Cu2 2.7313(8) 5_676 ?
W1 Cu3 2.6933(8) 7_666 ?
W1 Cu4 2.6865(8) . ?
W1 S1 2.2398(12) . ?
W1 S2 2.1996(15) . ?
W1 S3 2.2373(12) . ?
W1 S4 2.2729(12) . ?
I1 Cu1 2.5807(10) . ?
I2 Cu2 2.6708(9) . ?
Cu1 S3 2.3031(15) 1_545 ?
Cu1 S4 2.3148(15) 1_545 ?
Cu1 N1 2.075(5) . ?
Cu2 S1 2.3160(15) 5_676 ?
Cu2 S3 2.3122(14) 5_676 ?
Cu2 N12 2.026(8) . ?
Cu2 N12A 2.0490(8) . ?
Cu3 S2 2.2825(15) 7_666 ?
Cu3 S4 2.2988(16) 7_666 ?
Cu3 N4 2.025(5) . ?
Cu3 N5 2.063(4) . ?
Cu4 S1 2.2951(14) . ?
Cu4 S4 2.2834(15) . ?
Cu4 N8 2.040(5) . ?
Cu4 N9 2.034(6) . ?
N1 C3 1.319(7) . ?
N1 C65 1.384(8) . ?
N2 C2 1.368(7) . ?
N2 C3 1.345(7) . ?
N2 C4 1.436(7) . ?
N3 C17 1.417(6) . ?
N3 C20 1.391(8) . ?
N3 C22 1.338(7) . ?
N4 C21 1.369(8) . ?
N4 C22 1.323(7) . ?
N5 C23 1.375(7) . ?
N5 C25 1.302(7) . ?
N6 C24 1.387(7) . ?
N6 C25 1.373(7) . ?
N6 C26 1.421(7) . ?
N7 C37 1.443(7) . ?
N7 C41 1.361(7) . ?
N7 C42 1.361(7) . ?
N8 C41 1.315(7) . ?
N8 C43 1.349(8) . ?
N9 C44 1.414(10) . ?
N9 C46 1.132(7) . ?
N10 C45 1.382(11) . ?
N10 C46 1.621(7) . ?
N10 C47 1.448(10) . ?
C1 C53 1.393(14) . ?
C1 C55 1.330(14) . ?
C1 C64 1.459(12) . ?
C2 H2 0.9500 . ?
C2 C65 1.343(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(8) . ?
C4 C9 1.409(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.421(8) . ?
C7 C8 1.411(7) . ?
C7 C16 1.426(8) . ?
C8 C9 1.421(7) . ?
C8 C13 1.433(8) . ?
C9 C10 1.417(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.354(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.427(7) . ?
C12 C13 1.423(7) . ?
C12 C19 1.403(8) . ?
C13 C14 1.432(7) . ?
C14 C15 1.430(7) . ?
C14 C17 1.399(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.351(8) . ?
C16 H16 0.9500 . ?
C017 C26 1.385(8) . ?
C017 C30 1.433(7) . ?
C017 C34 1.447(7) . ?
C17 C18 1.408(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.342(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.345(8) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.415(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(8) . ?
C29 C30 1.451(7) . ?
C29 C40 1.417(8) . ?
C30 C31 1.404(7) . ?
C31 C32 1.446(7) . ?
C31 C38 1.433(7) . ?
C32 C33 1.436(7) . ?
C32 C35 1.372(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.336(8) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.379(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(8) . ?
C37 C38 1.410(8) . ?
C38 C39 1.469(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.324(8) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.356(8) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.375(12) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.427(13) . ?
C47 C49 1.353(13) . ?
C48 C52 1.453(12) . ?
C48 C54 1.436(12) . ?
C49 H49 0.9500 . ?
C49 C50 1.406(13) . ?
C50 H50 0.9500 . ?
C50 C51 1.399(17) . ?
C51 C52 1.464(16) . ?
C51 C60 1.431(14) . ?
C52 C53 1.349(15) . ?
C53 C58 1.465(12) . ?
C54 H54 0.9500 . ?
C54 C64 1.342(13) . ?
C55 H55 0.9500 . ?
C55 C56 1.401(14) . ?
C56 H56 0.9500 . ?
C56 C57 1.380(16) . ?
C57 C58 1.369(14) . ?
C57 N11 1.489(12) . ?
C57 N11A 1.471(14) . ?
C58 C59 1.370(16) . ?
C59 H59 0.9500 . ?
C59 C60 1.358(17) . ?
C60 H60 0.9500 . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
N11 C61 1.353(14) . ?
N11 C63 1.321(9) . ?
N12 C62 1.433(13) . ?
N12 C63 1.302(9) . ?
C61 H61 0.9500 . ?
C61 C62 1.357(14) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
N11A C61A 1.353(17) . ?
N11A C63A 1.341(14) . ?
N12A C62A 1.461(14) . ?
N12A C63A 1.316(13) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61A C62A 1.355(17) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C63A H63A 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C3 N2 -174.2(4) . . . . ?
Cu1 N1 C65 C2 174.4(4) . . . . ?
Cu2 N12 C62 C61 -174.2(11) . . . . ?
Cu2 N12 C63 N11 173.8(10) . . . . ?
Cu2 N12A C62A C61A 152.4(15) . . . . ?
Cu2 N12A C63A N11A -164.4(12) . . . . ?
Cu3 N4 C21 C20 179.7(4) . . . . ?
Cu3 N4 C22 N3 179.4(3) . . . . ?
Cu3 N5 C23 C24 -169.0(4) . . . . ?
Cu3 N5 C25 N6 168.1(4) . . . . ?
Cu4 N8 C41 N7 -168.0(4) . . . . ?
Cu4 N8 C43 C42 168.5(5) . . . . ?
Cu4 N9 C44 C45 -172.2(6) . . . . ?
Cu4 N9 C46 N10 170.9(4) . . . . ?
N2 C2 C65 N1 -0.8(6) . . . . ?
N2 C4 C5 C6 -179.6(6) . . . . ?
N2 C4 C9 C8 177.5(5) . . . . ?
N2 C4 C9 C10 -3.6(9) . . . . ?
N3 C17 C18 C19 176.5(5) . . . . ?
N3 C20 C21 N4 0.9(7) . . . . ?
N5 C23 C24 N6 0.9(7) . . . . ?
N6 C26 C27 C28 178.9(5) . . . . ?
N7 C37 C38 C31 179.6(5) . . . . ?
N7 C37 C38 C39 -1.7(8) . . . . ?
N7 C42 C43 N8 -0.5(8) . . . . ?
N9 C44 C45 N10 -1.2(11) . . . . ?
N10 C47 C48 C52 -178.9(8) . . . . ?
N10 C47 C48 C54 -3.6(13) . . . . ?
N10 C47 C49 C50 179.7(11) . . . . ?
C1 C53 C58 C57 1.9(11) . . . . ?
C1 C53 C58 C59 -179.1(9) . . . . ?
C1 C55 C56 C57 1.3(15) . . . . ?
C2 N2 C3 N1 -0.8(6) . . . . ?
C2 N2 C4 C5 -46.2(8) . . . . ?
C2 N2 C4 C9 132.6(6) . . . . ?
C3 N1 C65 C2 0.3(6) . . . . ?
C3 N2 C2 C65 1.0(6) . . . . ?
C3 N2 C4 C5 126.9(7) . . . . ?
C3 N2 C4 C9 -54.3(8) . . . . ?
C4 N2 C2 C65 175.2(5) . . . . ?
C4 N2 C3 N1 -175.0(5) . . . . ?
C4 C5 C6 C7 1.4(11) . . . . ?
C4 C9 C10 C11 178.3(6) . . . . ?
C5 C4 C9 C8 -3.8(9) . . . . ?
C5 C4 C9 C10 175.1(6) . . . . ?
C5 C6 C7 C8 -2.1(10) . . . . ?
C5 C6 C7 C16 174.2(6) . . . . ?
C6 C7 C8 C9 -0.1(9) . . . . ?
C6 C7 C8 C13 179.4(6) . . . . ?
C6 C7 C16 C15 -179.6(7) . . . . ?
C7 C8 C9 C4 2.9(9) . . . . ?
C7 C8 C9 C10 -176.0(6) . . . . ?
C7 C8 C13 C12 177.6(6) . . . . ?
C7 C8 C13 C14 -0.4(9) . . . . ?
C8 C7 C16 C15 -3.3(10) . . . . ?
C8 C9 C10 C11 -2.9(9) . . . . ?
C8 C13 C14 C15 -2.0(9) . . . . ?
C8 C13 C14 C17 178.3(5) . . . . ?
C9 C4 C5 C6 1.7(11) . . . . ?
C9 C8 C13 C12 -2.8(9) . . . . ?
C9 C8 C13 C14 179.2(5) . . . . ?
C9 C10 C11 C12 -0.4(9) . . . . ?
C10 C11 C12 C13 2.1(9) . . . . ?
C10 C11 C12 C19 -177.5(6) . . . . ?
C11 C12 C13 C8 -0.5(9) . . . . ?
C11 C12 C13 C14 177.5(5) . . . . ?
C11 C12 C19 C18 -178.7(6) . . . . ?
C12 C13 C14 C15 180.0(6) . . . . ?
C12 C13 C14 C17 0.3(9) . . . . ?
C13 C8 C9 C4 -176.6(5) . . . . ?
C13 C8 C9 C10 4.5(9) . . . . ?
C13 C12 C19 C18 1.7(9) . . . . ?
C13 C14 C15 C16 1.8(9) . . . . ?
C13 C14 C17 N3 -177.8(5) . . . . ?
C13 C14 C17 C18 3.5(9) . . . . ?
C14 C15 C16 C7 0.8(10) . . . . ?
C14 C17 C18 C19 -4.7(10) . . . . ?
C15 C14 C17 N3 2.6(9) . . . . ?
C15 C14 C17 C18 -176.2(6) . . . . ?
C16 C7 C8 C9 -176.6(6) . . . . ?
C16 C7 C8 C13 3.0(9) . . . . ?
C017 C26 C27 C28 -0.1(9) . . . . ?
C017 C30 C31 C32 1.7(7) . . . . ?
C017 C30 C31 C38 -179.2(5) . . . . ?
C17 N3 C20 C21 -173.8(5) . . . . ?
C17 N3 C22 N4 173.8(5) . . . . ?
C17 C14 C15 C16 -178.5(6) . . . . ?
C17 C18 C19 C12 2.1(10) . . . . ?
C19 C12 C13 C8 179.1(5) . . . . ?
C19 C12 C13 C14 -2.9(9) . . . . ?
C20 N3 C17 C14 -133.4(6) . . . . ?
C20 N3 C17 C18 45.4(8) . . . . ?
C20 N3 C22 N4 1.5(6) . . . . ?
C21 N4 C22 N3 -1.0(6) . . . . ?
C22 N3 C17 C14 55.8(8) . . . . ?
C22 N3 C17 C18 -125.4(6) . . . . ?
C22 N3 C20 C21 -1.4(6) . . . . ?
C22 N4 C21 C20 0.0(6) . . . . ?
C23 N5 C25 N6 -2.1(7) . . . . ?
C24 N6 C25 N5 2.6(7) . . . . ?
C24 N6 C26 C017 -138.6(6) . . . . ?
C24 N6 C26 C27 42.5(8) . . . . ?
C25 N5 C23 C24 0.7(7) . . . . ?
C25 N6 C24 C23 -2.1(7) . . . . ?
C25 N6 C26 C017 45.7(9) . . . . ?
C25 N6 C26 C27 -133.2(6) . . . . ?
C26 N6 C24 C23 -178.6(6) . . . . ?
C26 N6 C25 N5 179.0(5) . . . . ?
C26 C017 C30 C29 -2.1(7) . . . . ?
C26 C017 C30 C31 177.3(5) . . . . ?
C26 C017 C34 C33 -178.2(5) . . . . ?
C26 C27 C28 C29 -2.8(9) . . . . ?
C27 C28 C29 C30 3.1(9) . . . . ?
C27 C28 C29 C40 -175.4(6) . . . . ?
C28 C29 C30 C017 -0.6(8) . . . . ?
C28 C29 C30 C31 -180.0(5) . . . . ?
C28 C29 C40 C39 179.6(6) . . . . ?
C29 C30 C31 C32 -179.0(5) . . . . ?
C29 C30 C31 C38 0.1(7) . . . . ?
C30 C017 C26 N6 -176.4(5) . . . . ?
C30 C017 C26 C27 2.5(8) . . . . ?
C30 C017 C34 C33 3.8(8) . . . . ?
C30 C29 C40 C39 1.1(9) . . . . ?
C30 C31 C32 C33 2.3(7) . . . . ?
C30 C31 C32 C35 -179.5(5) . . . . ?
C30 C31 C38 C37 -179.7(5) . . . . ?
C30 C31 C38 C39 1.5(7) . . . . ?
C31 C32 C33 C34 -3.2(8) . . . . ?
C31 C32 C35 C36 -0.7(8) . . . . ?
C31 C38 C39 C40 -1.9(8) . . . . ?
C32 C31 C38 C37 -0.6(7) . . . . ?
C32 C31 C38 C39 -179.4(5) . . . . ?
C32 C33 C34 C017 0.1(8) . . . . ?
C32 C35 C36 C37 -0.8(9) . . . . ?
C33 C32 C35 C36 177.4(5) . . . . ?
C34 C017 C26 N6 5.7(8) . . . . ?
C34 C017 C26 C27 -175.4(5) . . . . ?
C34 C017 C30 C29 176.0(5) . . . . ?
C34 C017 C30 C31 -4.7(7) . . . . ?
C35 C32 C33 C34 178.6(5) . . . . ?
C35 C36 C37 N7 -178.9(5) . . . . ?
C35 C36 C37 C38 1.5(9) . . . . ?
C36 C37 C38 C31 -0.8(8) . . . . ?
C36 C37 C38 C39 177.9(5) . . . . ?
C37 N7 C41 N8 -176.1(5) . . . . ?
C37 N7 C42 C43 175.8(6) . . . . ?
C37 C38 C39 C40 179.4(5) . . . . ?
C38 C31 C32 C33 -176.8(5) . . . . ?
C38 C31 C32 C35 1.4(8) . . . . ?
C38 C39 C40 C29 0.6(9) . . . . ?
C40 C29 C30 C017 178.0(5) . . . . ?
C40 C29 C30 C31 -1.4(8) . . . . ?
C41 N7 C37 C36 124.6(6) . . . . ?
C41 N7 C37 C38 -55.8(8) . . . . ?
C41 N7 C42 C43 1.2(7) . . . . ?
C41 N8 C43 C42 -0.4(7) . . . . ?
C42 N7 C37 C36 -49.0(8) . . . . ?
C42 N7 C37 C38 130.6(6) . . . . ?
C42 N7 C41 N8 -1.5(7) . . . . ?
C43 N8 C41 N7 1.1(7) . . . . ?
C44 N9 C46 N10 -9.1(8) . . . . ?
C45 N10 C46 N9 7.9(8) . . . . ?
C45 N10 C47 C48 135.3(9) . . . . ?
C45 N10 C47 C49 -39.6(14) . . . . ?
C46 N9 C44 C45 7.8(11) . . . . ?
C46 N10 C45 C44 -3.3(9) . . . . ?
C46 N10 C47 C48 -44.2(12) . . . . ?
C46 N10 C47 C49 140.9(9) . . . . ?
C47 N10 C45 C44 177.1(8) . . . . ?
C47 N10 C46 N9 -172.6(8) . . . . ?
C47 C48 C52 C51 0.7(12) . . . . ?
C47 C48 C52 C53 -179.4(8) . . . . ?
C47 C48 C54 C64 -179.9(8) . . . . ?
C47 C49 C50 C51 -2(2) . . . . ?
C48 C47 C49 C50 5.1(19) . . . . ?
C48 C52 C53 C1 -2.1(13) . . . . ?
C48 C52 C53 C58 -179.6(7) . . . . ?
C48 C54 C64 C1 1.3(12) . . . . ?
C49 C47 C48 C52 -4.4(15) . . . . ?
C49 C47 C48 C54 171.0(10) . . . . ?
C49 C50 C51 C52 -1(2) . . . . ?
C49 C50 C51 C60 -179.2(13) . . . . ?
C50 C51 C52 C48 2.1(16) . . . . ?
C50 C51 C52 C53 -177.9(11) . . . . ?
C50 C51 C60 C59 178.6(13) . . . . ?
C51 C52 C53 C1 177.9(9) . . . . ?
C51 C52 C53 C58 0.4(13) . . . . ?
C52 C48 C54 C64 -4.5(12) . . . . ?
C52 C51 C60 C59 0.8(18) . . . . ?
C52 C53 C58 C57 179.4(8) . . . . ?
C52 C53 C58 C59 -1.5(13) . . . . ?
C53 C1 C55 C56 0.9(15) . . . . ?
C53 C1 C64 C54 1.8(12) . . . . ?
C53 C58 C59 C60 2.3(16) . . . . ?
C54 C48 C52 C51 -175.1(8) . . . . ?
C54 C48 C52 C53 4.8(12) . . . . ?
C55 C1 C53 C52 179.9(9) . . . . ?
C55 C1 C53 C58 -2.5(12) . . . . ?
C55 C1 C64 C54 -179.5(8) . . . . ?
C55 C56 C57 C58 -2.0(14) . . . . ?
C55 C56 C57 N11 -179.7(8) . . . . ?
C55 C56 C57 N11A 178.3(9) . . . . ?
C56 C57 C58 C53 0.4(13) . . . . ?
C56 C57 C58 C59 -178.5(10) . . . . ?
C56 C57 N11 C61 87.3(19) . . . . ?
C56 C57 N11 C63 -86.2(16) . . . . ?
C56 C57 N11A C61A 60(2) . . . . ?
C56 C57 N11A C63A -110(2) . . . . ?
C57 C58 C59 C60 -178.7(10) . . . . ?
C57 N11 C61 C62 -171.8(14) . . . . ?
C57 N11 C63 N12 152.9(13) . . . . ?
C57 N11A C61A C62A 166(2) . . . . ?
C57 N11A C63A N12A -156.0(16) . . . . ?
C58 C57 N11 C61 -90.7(17) . . . . ?
C58 C57 N11 C63 95.8(15) . . . . ?
C58 C57 N11A C61A -119(2) . . . . ?
C58 C57 N11A C63A 71(2) . . . . ?
C58 C59 C60 C51 -2.0(19) . . . . ?
C60 C51 C52 C48 179.9(9) . . . . ?
C60 C51 C52 C53 0.0(15) . . . . ?
C64 C1 C53 C52 -1.4(12) . . . . ?
C64 C1 C53 C58 176.2(7) . . . . ?
C64 C1 C55 C56 -177.7(8) . . . . ?
C65 N1 C3 N2 0.3(6) . . . . ?
N11 C57 C58 C53 178.4(7) . . . . ?
N11 C57 C58 C59 -0.6(13) . . . . ?
N11 C61 C62 N12 13.8(19) . . . . ?
C61 N11 C63 N12 -21.9(15) . . . . ?
C62 N12 C63 N11 28.9(13) . . . . ?
C63 N11 C61 C62 3.0(17) . . . . ?
C63 N12 C62 C61 -24.4(15) . . . . ?
N11A C57 C58 C53 -179.9(10) . . . . ?
N11A C57 C58 C59 1.1(16) . . . . ?
N11A C61A C62A N12A 9(3) . . . . ?
C61A N11A C63A N12A 32(2) . . . . ?
C62A N12A C63A N11A -24(2) . . . . ?
C63A N11A C61A C62A -23(3) . . . . ?
C63A N12A C62A C61A 8(2) . . . . ?
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 0.000 -0.474 -0.775 6110.7 1875.3 '8 DMF'
2 0.500 -0.845 -0.880 6110.7 1875.3 '8 DMF'
