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#$Date: 2024-12-06 19:37:12 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296469 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/92/7249258.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_7249258
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
'C40 H28 Cu3.8 I2 N8 S3.8 W0.95, 0.05(Cu4 S4 W), 3(C3 H7 N O)'
_chemical_formula_sum            'C49 H49 Cu4 I2 N11 O3 S4 W'
_chemical_formula_weight         1660.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-01
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-05-14 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.475(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5150(4)
_cell_length_b                   17.6465(7)
_cell_length_c                   28.1103(9)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      68.316
_cell_measurement_theta_min      2.957
_cell_volume                     6691.8(4)
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            55773
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.434
_diffrn_reflns_theta_min         2.958
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.253
_exptl_absorpt_correction_T_max  0.1665
_exptl_absorpt_correction_T_min  0.0562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1304 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.3375.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.713
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         12202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0715P)²+13.8737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1454
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9523
_reflns_number_total             12202
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00493k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7249257--7249263.cif.'
_cod_database_code               7249258
_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   0.351
_shelx_estimated_absorpt_t_min   0.278
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
W2 \\sim Cu6 \\sim Cu8 \\sim S5 \\sim S6 \\sim S7 \\sim S8: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Cu5 \\sim Cu7 \\sim Cu8 \\sim S5 \\sim S6 \\sim S7 \\sim S8: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
3. Others
 Fixed Sof: W1(0.95) Cu1(0.95) Cu2(0.95) Cu3(0.95) Cu4(0.95) S1(0.95) S2(0.95)
 S3(0.95) S4(0.95) W2(0.05) Cu5(0.05) Cu6(0.05) Cu7(0.05) Cu8(0.05) S5(0.05)
 S6(0.05) S7(0.05) S8(0.05)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C35(H35), C38(H38), C43(H43), C44(H44), C45(H45),
 C46(H46), C47(H47), C48(H48), C49(H49), C29(H29), C25(H25), C23(H23)
4.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28B,H28A,H28C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.62589(2) 0.66770(2) 0.28253(2) 0.03761(10) Uani 0.95 1 d . . P A 1
I1 I -0.13317(3) 0.95046(3) 0.71913(2) 0.05726(14) Uani 1 1 d . . . A 1
I2 I 1.39184(3) 0.93099(3) -0.15313(2) 0.06064(15) Uani 1 1 d . . . A 1
Cu1 Cu 0.02267(7) 0.85469(6) 0.69933(3) 0.0514(3) Uani 0.95 1 d . . P A 1
Cu2 Cu 0.44720(8) 0.66332(7) 0.31301(5) 0.0639(3) Uani 0.95 1 d . . P A 1
Cu3 Cu 0.81091(8) 0.65805(7) 0.25915(4) 0.0607(3) Uani 0.95 1 d . . P A 1
Cu4 Cu 1.22730(7) 0.84446(6) -0.13362(3) 0.0500(2) Uani 0.95 1 d . . P A 1
S1 S 0.57966(11) 0.59638(10) 0.34265(6) 0.0473(4) Uani 0.95 1 d . . P A 1
S2 S 0.49790(11) 0.73908(10) 0.25492(6) 0.0477(4) Uani 0.95 1 d . . P A 1
S3 S 0.67656(11) 0.59406(10) 0.22470(6) 0.0472(4) Uani 0.95 1 d . . P A 1
S4 S 0.74822(11) 0.74579(10) 0.30825(6) 0.0463(4) Uani 0.95 1 d . . P A 1
N1 N 0.0034(4) 0.8369(3) 0.62992(19) 0.0470(12) Uani 1 1 d . . . A 1
N2 N 0.0316(4) 0.8047(3) 0.55629(18) 0.0447(12) Uani 1 1 d . . . A 1
N3 N 0.2114(4) 0.6977(3) 0.39384(19) 0.0476(12) Uani 1 1 d . . . A 1
N4 N 0.3235(4) 0.6700(4) 0.3426(2) 0.0561(14) Uani 1 1 d . . . A 1
N5 N 0.9312(4) 0.6652(4) 0.2249(2) 0.0589(15) Uani 1 1 d . . . A 1
N6 N 1.0359(4) 0.6917(4) 0.1711(2) 0.0564(15) Uani 1 1 d . . . A 1
N7 N 1.2138(4) 0.8055(3) 0.00964(18) 0.0490(12) Uani 1 1 d . . . A 1
N8 N 1.2454(4) 0.8306(3) -0.06429(18) 0.0469(12) Uani 1 1 d . . . A 1
C1 C -0.0806(4) 0.8498(4) 0.6009(2) 0.0460(14) Uani 1 1 d . . . A 1
H1 H -0.141203 0.869219 0.611241 0.055 Uiso 1 1 calc R U . A 1
C2 C -0.0642(4) 0.8310(4) 0.5555(2) 0.0465(14) Uani 1 1 d . . . A 1
H2 H -0.109630 0.835047 0.528521 0.056 Uiso 1 1 calc R U . A 1
C3 C 0.0699(5) 0.8094(4) 0.6020(2) 0.0497(15) Uani 1 1 d . . . A 1
H3 H 0.135352 0.794947 0.612440 0.060 Uiso 1 1 calc R U . A 1
C4 C 0.0632(5) 0.6454(4) 0.5442(2) 0.0494(15) Uani 1 1 d . . . A 1
H4 H 0.031970 0.662224 0.571717 0.059 Uiso 1 1 calc R U . A 1
C5 C 0.0781(6) 0.5708(4) 0.5377(3) 0.065(2) Uani 1 1 d . . . A 1
H5 H 0.058351 0.535414 0.560767 0.078 Uiso 1 1 calc R U . A 1
C6 C 0.1234(6) 0.5446(5) 0.4961(3) 0.069(2) Uani 1 1 d . . . A 1
H6 H 0.133234 0.491762 0.491833 0.083 Uiso 1 1 calc R U . A 1
C7 C 0.1520(5) 0.5929(4) 0.4634(3) 0.0612(18) Uani 1 1 d . . . A 1
H7 H 0.181788 0.574204 0.435970 0.073 Uiso 1 1 calc R U . A 1
C8 C 0.1386(4) 0.6732(4) 0.4689(2) 0.0466(14) Uani 1 1 d . . . A 1
C9 C 0.0939(4) 0.6998(4) 0.5103(2) 0.0458(14) Uani 1 1 d . . . A 1
C10 C 0.0810(4) 0.7777(4) 0.5161(2) 0.0422(13) Uani 1 1 d . . . A 1
C11 C 0.1116(4) 0.8308(4) 0.4829(2) 0.0434(13) Uani 1 1 d . . . A 1
C12 C 0.1558(4) 0.8038(4) 0.4408(2) 0.0441(13) Uani 1 1 d . . . A 1
C13 C 0.1683(4) 0.7253(4) 0.4353(2) 0.0453(14) Uani 1 1 d . . . A 1
C14 C 0.1022(5) 0.9111(4) 0.4882(3) 0.0533(16) Uani 1 1 d . . . A 1
H14 H 0.075043 0.930476 0.516089 0.064 Uiso 1 1 calc R U . A 1
C15 C 0.1304(5) 0.9595(4) 0.4553(3) 0.0609(18) Uani 1 1 d . . . A 1
H15 H 0.122577 1.012373 0.460082 0.073 Uiso 1 1 calc R U . A 1
C16 C 0.1714(6) 0.9333(4) 0.4137(3) 0.0608(18) Uani 1 1 d . . . A 1
H16 H 0.189953 0.968616 0.390381 0.073 Uiso 1 1 calc R U . A 1
C17 C 0.1848(5) 0.8581(4) 0.4065(2) 0.0521(16) Uani 1 1 d . . . A 1
H17 H 0.213761 0.841307 0.378414 0.063 Uiso 1 1 calc R U . A 1
C18 C 0.3087(4) 0.6967(4) 0.3850(2) 0.0535(17) Uani 1 1 d . . . A 1
H18 H 0.360233 0.713381 0.406966 0.064 Uiso 1 1 calc R U . A 1
C19 C 0.1623(5) 0.6671(5) 0.3541(3) 0.070(2) Uani 1 1 d . . . A 1
H19 H 0.092903 0.658594 0.349660 0.083 Uiso 1 1 calc R U . A 1
C20 C 0.2315(5) 0.6512(5) 0.3226(3) 0.068(2) Uani 1 1 d . . . A 1
H20 H 0.218407 0.630543 0.291641 0.082 Uiso 1 1 calc R U . A 1
C30 C 0.9416(6) 0.6980(6) 0.1842(3) 0.056(2) Uani 1 1 d . . . A 1
H30 H 0.889901 0.723107 0.166026 0.067 Uiso 1 1 calc R U . A 1
C31 C 1.0228(6) 0.6341(6) 0.2389(3) 0.073(2) Uani 1 1 d . . . A 1
H31 H 1.037506 0.606336 0.267428 0.087 Uiso 1 1 calc R U . A 1
C32 C 1.0883(5) 0.6499(6) 0.2051(3) 0.067(2) Uani 1 1 d . . . A 1
H32 H 1.155840 0.634958 0.205124 0.080 Uiso 1 1 calc R U . A 1
C33 C 1.0811(6) 0.9275(5) 0.1560(3) 0.070(2) Uani 1 1 d . . . A 1
H33 H 1.064811 0.961552 0.180526 0.084 Uiso 1 1 calc R U . A 1
C34 C 1.1201(6) 0.9558(5) 0.1146(3) 0.068(2) Uani 1 1 d . . . A 1
H34 H 1.127347 1.009077 0.111145 0.082 Uiso 1 1 calc R U . A 1
C35 C 1.1481(5) 0.9092(4) 0.0786(3) 0.0562(17) Uani 1 1 d . . . A 1
H35 H 1.176006 0.929727 0.051203 0.067 Uiso 1 1 calc R U . A 1
C36 C 1.1347(5) 0.8295(4) 0.0832(2) 0.0508(16) Uani 1 1 d . . . A 1
C37 C 1.0907(5) 0.7996(4) 0.1253(2) 0.0512(16) Uani 1 1 d . . . A 1
C38 C 1.0664(5) 0.8523(5) 0.1616(3) 0.064(2) Uani 1 1 d . . . A 1
H38 H 1.039678 0.834231 0.189950 0.077 Uiso 1 1 calc R U . A 1
C39 C 1.0769(4) 0.7227(4) 0.1288(2) 0.0515(17) Uani 1 1 d . . . A 1
C40 C 1.1640(4) 0.7774(4) 0.0495(2) 0.0479(15) Uani 1 1 d . . . A 1
C41 C 1.1495(4) 0.6994(4) 0.0536(2) 0.0484(15) Uani 1 1 d . . . A 1
C42 C 1.1019(5) 0.6708(4) 0.0943(3) 0.0541(16) Uani 1 1 d . . . A 1
C43 C 1.0846(6) 0.5913(5) 0.0971(3) 0.067(2) Uani 1 1 d . . . A 1
H43 H 1.053331 0.571135 0.123708 0.080 Uiso 1 1 calc R U . A 1
C44 C 1.1125(7) 0.5439(5) 0.0619(3) 0.077(2) Uani 1 1 d . . . A 1
H44 H 1.098377 0.491364 0.064088 0.092 Uiso 1 1 calc R U . A 1
C45 C 1.1620(6) 0.5710(5) 0.0223(3) 0.071(2) Uani 1 1 d . . . A 1
H45 H 1.182349 0.536674 -0.001220 0.086 Uiso 1 1 calc R U . A 1
C46 C 1.1801(5) 0.6460(4) 0.0182(3) 0.0555(17) Uani 1 1 d . . . A 1
H46 H 1.213433 0.664011 -0.008363 0.067 Uiso 1 1 calc R U . A 1
C47 C 1.3106(5) 0.8286(4) 0.0103(2) 0.0467(14) Uani 1 1 d . . . A 1
H47 H 1.355521 0.832873 0.037538 0.056 Uiso 1 1 calc R U . A 1
C48 C 1.1769(5) 0.8069(4) -0.0370(2) 0.0535(16) Uani 1 1 d . . . A 1
H48 H 1.111466 0.792835 -0.047761 0.064 Uiso 1 1 calc R U . A 1
C49 C 1.3299(5) 0.8442(4) -0.0354(2) 0.0479(15) Uani 1 1 d . . . A 1
H49 H 1.391458 0.861613 -0.045914 0.058 Uiso 1 1 calc R U . A 1
W2 W 0.1135(4) 0.6674(3) 0.15427(17) 0.0376(11) Uani 0.05 1 d . . P B 2
Cu5 Cu -0.0762(19) 0.6562(15) 0.1756(9) 0.054(6) Uani 0.05 1 d . . P B 2
Cu6 Cu 0.2137(15) 0.6428(12) 0.2373(6) 0.051(4) Uani 0.05 1 d . . P B 2
Cu7 Cu 0.2892(15) 0.6649(11) 0.1232(8) 0.057(5) Uani 0.05 1 d . . P B 2
Cu8 Cu 0.0102(17) 0.6563(10) 0.0707(6) 0.053(5) Uani 0.05 1 d . . P B 2
S5 S 0.064(2) 0.595(2) 0.2108(10) 0.039(6) Uani 0.05 1 d . . P B 2
S6 S 0.2378(19) 0.7349(16) 0.1827(9) 0.036(6) Uani 0.05 1 d . . P B 2
S7 S 0.160(2) 0.5981(18) 0.0954(10) 0.045(7) Uani 0.05 1 d . . P B 2
S8 S -0.014(2) 0.7484(16) 0.1290(10) 0.045(7) Uani 0.05 1 d . . P B 2
O3 O 0.7499(6) 0.7940(5) 0.1450(4) 0.123(3) Uani 1 1 d . . . C 1
N10 N 0.7211(8) 0.8789(5) 0.2020(4) 0.106(3) Uani 1 1 d . . . C 1
C27 C 0.8148(9) 0.9050(8) 0.2066(6) 0.138(5) Uani 1 1 d . . . C 1
H27A H 0.845603 0.888896 0.237457 0.207 Uiso 1 1 calc R U . C 1
H27B H 0.814309 0.960453 0.204959 0.207 Uiso 1 1 calc R U . C 1
H27C H 0.852633 0.884577 0.180896 0.207 Uiso 1 1 calc R U . C 1
C28 C 0.6540(13) 0.9089(9) 0.2361(7) 0.169(7) Uani 1 1 d . . . C 1
H28B H 0.663229 0.880964 0.266232 0.254 Uiso 1 1 calc R U . C 1
H28A H 0.585316 0.903048 0.223331 0.254 Uiso 1 1 calc R U . C 1
H28C H 0.668209 0.962674 0.241796 0.254 Uiso 1 1 calc R U . C 1
C29 C 0.6945(11) 0.8261(8) 0.1715(6) 0.124(5) Uani 1 1 d . . . C 1
H29 H 0.626811 0.811267 0.169623 0.149 Uiso 1 1 calc R U . C 1
O1 O 0.8500(5) 0.8579(4) 0.4432(2) 0.0892(19) Uani 1 1 d . . . D 1
N9 N 0.9225(5) 0.8810(5) 0.3746(2) 0.081(2) Uani 1 1 d . . . D 1
C24 C 0.9066(8) 0.9616(7) 0.3754(5) 0.119(5) Uani 1 1 d . . . D 1
H24A H 0.881458 0.976275 0.406060 0.179 Uiso 1 1 calc R U . D 1
H24B H 0.858087 0.975704 0.349566 0.179 Uiso 1 1 calc R U . D 1
H24C H 0.969325 0.987829 0.371066 0.179 Uiso 1 1 calc R U . D 1
C25 C 0.8930(6) 0.8370(5) 0.4090(3) 0.070(2) Uani 1 1 d . . . D 1
H25 H 0.906824 0.784405 0.406769 0.085 Uiso 1 1 calc R U . D 1
C26 C 0.9700(8) 0.8482(8) 0.3336(4) 0.111(4) Uani 1 1 d . . . D 1
H26A H 0.976975 0.793328 0.338034 0.166 Uiso 1 1 calc R U . D 1
H26B H 1.035587 0.870992 0.331203 0.166 Uiso 1 1 calc R U . D 1
H26C H 0.928975 0.858453 0.304401 0.166 Uiso 1 1 calc R U . D 1
O2 O 0.3924(5) 0.8415(4) 0.1232(2) 0.0844(18) Uani 1 1 d . . . E 1
N11 N 0.3254(5) 0.8653(5) 0.1940(2) 0.0702(18) Uani 1 1 d . . . E 1
C21 C 0.2761(7) 0.8362(7) 0.2344(3) 0.091(3) Uani 1 1 d . . . E 1
H21A H 0.263460 0.781931 0.229992 0.136 Uiso 1 1 calc R U . E 1
H21B H 0.213030 0.862910 0.236959 0.136 Uiso 1 1 calc R U . E 1
H21C H 0.318291 0.844228 0.263517 0.136 Uiso 1 1 calc R U . E 1
C22 C 0.3520(8) 0.9436(7) 0.1961(4) 0.101(3) Uani 1 1 d . . . E 1
H22A H 0.393668 0.955656 0.169758 0.151 Uiso 1 1 calc R U . E 1
H22B H 0.388734 0.954175 0.226488 0.151 Uiso 1 1 calc R U . E 1
H22C H 0.291846 0.974697 0.193446 0.151 Uiso 1 1 calc R U . E 1
C23 C 0.3485(6) 0.8219(6) 0.1585(3) 0.075(2) Uani 1 1 d . . . E 1
H23 H 0.329532 0.770182 0.160015 0.090 Uiso 1 1 calc R U . E 1
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
Cu2 W1 Cu1 80.74(4) . 4_675 ?
Cu2 W1 Cu3 172.88(4) . . ?
Cu2 W1 Cu4 98.27(4) . 4_576 ?
Cu3 W1 Cu1 103.00(3) . 4_675 ?
Cu3 W1 Cu4 76.69(3) . 4_576 ?
Cu4 W1 Cu1 166.88(4) 4_576 4_675 ?
S1 W1 Cu1 115.09(5) . 4_675 ?
S1 W1 Cu2 55.03(5) . . ?
S1 W1 Cu3 117.90(5) . . ?
S1 W1 Cu4 55.64(4) . 4_576 ?
S1 W1 S2 109.54(6) . . ?
S1 W1 S4 109.79(6) . . ?
S2 W1 Cu1 55.26(5) . 4_675 ?
S2 W1 Cu2 54.58(5) . . ?
S2 W1 Cu3 132.52(5) . . ?
S2 W1 Cu4 134.21(5) . 4_576 ?
S3 W1 Cu1 56.09(4) . 4_675 ?
S3 W1 Cu2 123.70(5) . . ?
S3 W1 Cu3 55.89(5) . . ?
S3 W1 Cu4 115.83(5) . 4_576 ?
S3 W1 S1 109.74(7) . . ?
S3 W1 S2 109.95(6) . . ?
S3 W1 S4 110.00(6) . . ?
S4 W1 Cu1 135.08(5) . 4_675 ?
S4 W1 Cu2 126.28(5) . . ?
S4 W1 Cu3 54.94(5) . . ?
S4 W1 Cu4 55.47(5) . 4_576 ?
S4 W1 S2 107.79(7) . . ?
Cu4 I2 Cu3 68.09(3) . 4_675 ?
W1 Cu1 I1 105.98(4) 4_576 . ?
S2 Cu1 W1 52.70(4) 4_576 4_576 ?
S2 Cu1 I1 99.03(6) 4_576 . ?
S2 Cu1 S3 103.47(7) 4_576 4_576 ?
S3 Cu1 W1 52.02(4) 4_576 4_576 ?
S3 Cu1 I1 111.95(6) 4_576 . ?
N1 Cu1 W1 150.29(16) . 4_576 ?
N1 Cu1 I1 103.73(16) . . ?
N1 Cu1 S2 122.48(17) . 4_576 ?
N1 Cu1 S3 115.07(16) . 4_576 ?
S1 Cu2 W1 53.79(5) . . ?
S2 Cu2 W1 54.26(4) . . ?
S2 Cu2 S1 107.98(7) . . ?
N4 Cu2 W1 171.6(2) . . ?
N4 Cu2 S1 124.4(2) . . ?
N4 Cu2 S2 126.2(2) . . ?
W1 Cu3 I2 97.49(4) . 4_576 ?
S3 Cu3 W1 53.05(4) . . ?
S3 Cu3 I2 108.69(6) . 4_576 ?
S4 Cu3 W1 53.75(4) . . ?
S4 Cu3 I2 89.35(6) . 4_576 ?
S4 Cu3 S3 106.04(7) . . ?
N5 Cu3 W1 163.08(19) . . ?
N5 Cu3 I2 99.37(18) . 4_576 ?
N5 Cu3 S3 119.1(2) . . ?
N5 Cu3 S4 127.6(2) . . ?
W1 Cu4 I2 104.16(3) 4_675 . ?
S1 Cu4 W1 52.59(4) 4_675 4_675 ?
S1 Cu4 I2 112.42(6) 4_675 . ?
S4 Cu4 W1 52.92(4) 4_675 4_675 ?
S4 Cu4 I2 96.05(5) 4_675 . ?
S4 Cu4 S1 104.32(7) 4_675 4_675 ?
N8 Cu4 W1 153.45(16) . 4_675 ?
N8 Cu4 I2 102.20(16) . . ?
N8 Cu4 S1 113.28(16) . 4_675 ?
N8 Cu4 S4 127.05(17) . 4_675 ?
W1 S1 Cu2 71.18(6) . . ?
W1 S1 Cu4 71.77(5) . 4_576 ?
Cu2 S1 Cu4 121.34(9) . 4_576 ?
W1 S2 Cu1 72.04(5) . 4_675 ?
W1 S2 Cu2 71.16(6) . . ?
Cu2 S2 Cu1 97.36(8) . 4_675 ?
W1 S3 Cu1 71.89(5) . 4_675 ?
W1 S3 Cu3 71.06(6) . . ?
Cu3 S3 Cu1 127.07(9) . 4_675 ?
W1 S4 Cu3 71.31(6) . . ?
W1 S4 Cu4 71.61(5) . 4_576 ?
Cu3 S4 Cu4 91.49(8) . 4_576 ?
C1 N1 Cu1 127.9(4) . . ?
C3 N1 Cu1 126.2(4) . . ?
C3 N1 C1 105.9(5) . . ?
C2 N2 C10 125.8(5) . . ?
C3 N2 C2 107.4(5) . . ?
C3 N2 C10 126.8(5) . . ?
C18 N3 C13 127.4(5) . . ?
C18 N3 C19 105.8(5) . . ?
C19 N3 C13 126.8(5) . . ?
C18 N4 Cu2 127.1(5) . . ?
C18 N4 C20 106.0(6) . . ?
C20 N4 Cu2 126.8(5) . . ?
C30 N5 Cu3 127.2(5) . . ?
C30 N5 C31 106.5(6) . . ?
C31 N5 Cu3 126.3(5) . . ?
C30 N6 C32 108.0(6) . . ?
C30 N6 C39 127.3(6) . . ?
C32 N6 C39 124.7(5) . . ?
C47 N7 C40 125.9(5) . . ?
C47 N7 C48 107.4(5) . . ?
C48 N7 C40 126.4(5) . . ?
C48 N8 Cu4 124.9(4) . . ?
C48 N8 C49 107.5(5) . . ?
C49 N8 Cu4 127.6(4) . . ?
N1 C1 H1 125.0 . . ?
C2 C1 N1 110.1(5) . . ?
C2 C1 H1 125.0 . . ?
N2 C2 H2 126.9 . . ?
C1 C2 N2 106.1(5) . . ?
C1 C2 H2 126.9 . . ?
N1 C3 N2 110.5(5) . . ?
N1 C3 H3 124.7 . . ?
N2 C3 H3 124.7 . . ?
C5 C4 H4 119.6 . . ?
C5 C4 C9 120.8(7) . . ?
C9 C4 H4 119.6 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(7) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(8) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.9(8) . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 118.5(6) . . ?
C13 C8 C7 122.1(6) . . ?
C13 C8 C9 119.4(6) . . ?
C8 C9 C4 118.6(6) . . ?
C10 C9 C4 122.5(6) . . ?
C10 C9 C8 118.9(6) . . ?
C9 C10 N2 119.2(6) . . ?
C9 C10 C11 122.4(6) . . ?
C11 C10 N2 118.3(5) . . ?
C10 C11 C12 118.6(6) . . ?
C10 C11 C14 124.1(6) . . ?
C14 C11 C12 117.3(6) . . ?
C13 C12 C11 118.4(6) . . ?
C13 C12 C17 123.2(6) . . ?
C17 C12 C11 118.4(6) . . ?
C8 C13 N3 118.7(6) . . ?
C8 C13 C12 122.3(6) . . ?
C12 C13 N3 119.1(6) . . ?
C11 C14 H14 118.9 . . ?
C15 C14 C11 122.1(7) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(7) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.7(7) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.7(7) . . ?
C16 C17 H17 119.7 . . ?
N3 C18 H18 123.9 . . ?
N4 C18 N3 112.1(6) . . ?
N4 C18 H18 123.9 . . ?
N3 C19 H19 126.5 . . ?
C20 C19 N3 107.1(6) . . ?
C20 C19 H19 126.5 . . ?
N4 C20 H20 125.5 . . ?
C19 C20 N4 109.0(7) . . ?
C19 C20 H20 125.5 . . ?
N5 C30 N6 111.0(7) . . ?
N5 C30 H30 124.5 . . ?
N6 C30 H30 124.5 . . ?
N5 C31 H31 125.5 . . ?
C32 C31 N5 109.0(7) . . ?
C32 C31 H31 125.5 . . ?
N6 C32 H32 127.3 . . ?
C31 C32 N6 105.4(6) . . ?
C31 C32 H32 127.3 . . ?
C34 C33 H33 119.6 . . ?
C38 C33 H33 119.6 . . ?
C38 C33 C34 120.8(8) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 C33 122.2(8) . . ?
C35 C34 H34 118.9 . . ?
C34 C35 H35 120.6 . . ?
C34 C35 C36 118.8(7) . . ?
C36 C35 H35 120.6 . . ?
C35 C36 C37 119.5(6) . . ?
C40 C36 C35 123.1(6) . . ?
C40 C36 C37 117.4(6) . . ?
C38 C37 C36 117.8(7) . . ?
C39 C37 C36 118.7(6) . . ?
C39 C37 C38 123.5(7) . . ?
C33 C38 C37 120.8(8) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C37 C39 N6 119.5(6) . . ?
C37 C39 C42 124.1(6) . . ?
C42 C39 N6 116.4(7) . . ?
C36 C40 N7 118.0(6) . . ?
C41 C40 N7 118.9(6) . . ?
C41 C40 C36 123.1(6) . . ?
C40 C41 C42 119.0(6) . . ?
C40 C41 C46 122.5(6) . . ?
C42 C41 C46 118.5(7) . . ?
C39 C42 C41 117.6(7) . . ?
C39 C42 C43 124.1(7) . . ?
C43 C42 C41 118.3(7) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.5(8) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 119.1 . . ?
C43 C44 C45 121.8(9) . . ?
C45 C44 H44 119.1 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.6(8) . . ?
C46 C45 H45 120.2 . . ?
C41 C46 H46 119.4 . . ?
C45 C46 C41 121.1(7) . . ?
C45 C46 H46 119.4 . . ?
N7 C47 H47 126.7 . . ?
C49 C47 N7 106.6(5) . . ?
C49 C47 H47 126.7 . . ?
N7 C48 H48 125.2 . . ?
N8 C48 N7 109.7(6) . . ?
N8 C48 H48 125.2 . . ?
N8 C49 H49 125.6 . . ?
C47 C49 N8 108.8(6) . . ?
C47 C49 H49 125.6 . . ?
Cu6 W2 Cu5 103.6(7) . . ?
Cu6 W2 Cu8 166.4(6) . . ?
Cu7 W2 Cu5 171.5(8) . . ?
Cu7 W2 Cu6 82.2(7) . . ?
Cu7 W2 Cu8 98.3(7) . . ?
Cu8 W2 Cu5 74.6(7) . . ?
S5 W2 Cu5 56.8(9) . . ?
S5 W2 Cu6 55.0(8) . . ?
S5 W2 Cu7 124.5(9) . . ?
S5 W2 Cu8 115.6(9) . . ?
S5 W2 S7 109.8(13) . . ?
S5 W2 S8 109.4(10) . . ?
S6 W2 Cu5 133.5(9) . . ?
S6 W2 Cu6 55.0(8) . . ?
S6 W2 Cu7 55.0(9) . . ?
S6 W2 Cu8 135.8(8) . . ?
S6 W2 S5 108.6(10) . . ?
S6 W2 S7 109.5(12) . . ?
S6 W2 S8 108.5(10) . . ?
S7 W2 Cu5 117.0(11) . . ?
S7 W2 Cu6 114.8(9) . . ?
S7 W2 Cu7 54.6(10) . . ?
S7 W2 Cu8 56.6(8) . . ?
S7 W2 S8 110.9(10) . . ?
S8 W2 Cu5 53.9(9) . . ?
S8 W2 Cu6 134.3(8) . . ?
S8 W2 Cu7 126.0(9) . . ?
S8 W2 Cu8 55.7(8) . . ?
S5 Cu5 W2 50.9(9) . . ?
S8 Cu5 W2 54.9(10) . . ?
S8 Cu5 S5 104.6(15) . . ?
S5 Cu6 W2 51.6(9) . . ?
S6 Cu6 W2 51.5(8) . . ?
S6 Cu6 S5 101.9(12) . . ?
S6 Cu7 W2 53.2(8) . . ?
S7 Cu7 W2 53.5(9) . . ?
S7 Cu7 S6 106.7(13) . . ?
S7 Cu8 W2 51.2(8) . . ?
S7 Cu8 S8 104.5(13) . . ?
S8 Cu8 W2 54.5(9) . . ?
W2 S5 Cu5 72.3(11) . . ?
W2 S5 Cu6 73.4(11) . . ?
Cu6 S5 Cu5 130.1(18) . . ?
W2 S6 Cu6 73.5(10) . . ?
W2 S6 Cu7 71.9(10) . . ?
Cu7 S6 Cu6 100.1(13) . . ?
W2 S7 Cu7 71.9(11) . . ?
W2 S7 Cu8 72.2(9) . . ?
Cu7 S7 Cu8 121.4(15) . . ?
W2 S8 Cu8 69.8(10) . . ?
Cu5 S8 W2 71.2(11) . . ?
Cu5 S8 Cu8 88.8(12) . . ?
C27 N10 C28 115.6(13) . . ?
C29 N10 C27 121.9(13) . . ?
C29 N10 C28 122.3(14) . . ?
N10 C27 H27A 109.5 . . ?
N10 C27 H27B 109.5 . . ?
N10 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N10 C28 H28B 109.5 . . ?
N10 C28 H28A 109.5 . . ?
N10 C28 H28C 109.5 . . ?
H28B C28 H28A 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
O3 C29 N10 125.2(14) . . ?
O3 C29 H29 117.4 . . ?
N10 C29 H29 117.4 . . ?
C24 N9 C26 118.2(9) . . ?
C25 N9 C24 121.2(9) . . ?
C25 N9 C26 120.5(10) . . ?
N9 C24 H24A 109.5 . . ?
N9 C24 H24B 109.5 . . ?
N9 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 N9 125.7(10) . . ?
O1 C25 H25 117.2 . . ?
N9 C25 H25 117.2 . . ?
N9 C26 H26A 109.5 . . ?
N9 C26 H26B 109.5 . . ?
N9 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 N11 C21 115.9(8) . . ?
C23 N11 C21 122.3(9) . . ?
C23 N11 C22 121.7(9) . . ?
N11 C21 H21A 109.5 . . ?
N11 C21 H21B 109.5 . . ?
N11 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N11 C22 H22A 109.5 . . ?
N11 C22 H22B 109.5 . . ?
N11 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C23 N11 126.6(10) . . ?
O2 C23 H23 116.7 . . ?
N11 C23 H23 116.7 . . ?
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 2.6789(10) 4_675 ?
W1 Cu2 2.6120(10) . ?
W1 Cu3 2.6293(10) . ?
W1 Cu4 2.6623(9) 4_576 ?
W1 S1 2.2266(16) . ?
W1 S2 2.2402(16) . ?
W1 S3 2.2216(16) . ?
W1 S4 2.2384(16) . ?
I1 Cu1 2.7830(12) . ?
I2 Cu3 3.0690(14) 4_675 ?
I2 Cu4 2.7796(12) . ?
Cu1 S2 2.314(2) 4_576 ?
Cu1 S3 2.3393(18) 4_576 ?
Cu1 N1 1.978(5) . ?
Cu2 S1 2.261(2) . ?
Cu2 S2 2.249(2) . ?
Cu2 N4 1.916(5) . ?
Cu3 S3 2.301(2) . ?
Cu3 S4 2.272(2) . ?
Cu3 N5 1.943(6) . ?
Cu4 S1 2.3141(18) 4_675 ?
Cu4 S4 2.3112(19) 4_675 ?
Cu4 N8 1.965(5) . ?
N1 C1 1.376(8) . ?
N1 C3 1.321(8) . ?
N2 C2 1.373(8) . ?
N2 C3 1.359(8) . ?
N2 C10 1.429(8) . ?
N3 C13 1.420(8) . ?
N3 C18 1.353(8) . ?
N3 C19 1.374(9) . ?
N4 C18 1.307(9) . ?
N4 C20 1.374(9) . ?
N5 C30 1.298(10) . ?
N5 C31 1.388(9) . ?
N6 C30 1.352(10) . ?
N6 C32 1.371(9) . ?
N6 C39 1.448(8) . ?
N7 C40 1.430(8) . ?
N7 C47 1.370(8) . ?
N7 C48 1.375(8) . ?
N8 C48 1.306(8) . ?
N8 C49 1.382(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.349(9) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.347(10) . ?
C4 C9 1.432(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.428(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.330(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.438(9) . ?
C8 C9 1.421(9) . ?
C8 C13 1.396(9) . ?
C9 C10 1.397(9) . ?
C10 C11 1.403(9) . ?
C11 C12 1.439(9) . ?
C11 C14 1.431(9) . ?
C12 C13 1.404(9) . ?
C12 C17 1.430(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.330(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.402(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.357(10) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.357(10) . ?
C20 H20 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.367(10) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.400(12) . ?
C33 C38 1.352(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.374(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.424(10) . ?
C36 C37 1.455(9) . ?
C36 C40 1.396(9) . ?
C37 C38 1.433(10) . ?
C37 C39 1.375(10) . ?
C38 H38 0.9500 . ?
C39 C42 1.392(10) . ?
C40 C41 1.395(10) . ?
C41 C42 1.436(9) . ?
C41 C46 1.449(10) . ?
C42 C43 1.425(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.366(12) . ?
C44 H44 0.9500 . ?
C44 C45 1.416(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.352(11) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C49 1.356(9) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
W2 Cu5 2.68(3) . ?
W2 Cu6 2.662(18) . ?
W2 Cu7 2.58(2) . ?
W2 Cu8 2.666(16) . ?
W2 S5 2.18(3) . ?
W2 S6 2.17(3) . ?
W2 S7 2.18(3) . ?
W2 S8 2.31(3) . ?
Cu5 S5 2.35(4) . ?
Cu5 S8 2.28(4) . ?
Cu6 S5 2.27(3) . ?
Cu6 S6 2.27(3) . ?
Cu7 S6 2.22(3) . ?
Cu7 S7 2.21(4) . ?
Cu8 S7 2.34(3) . ?
Cu8 S8 2.35(3) . ?
O3 C29 1.227(16) . ?
N10 C27 1.346(14) . ?
N10 C28 1.459(16) . ?
N10 C29 1.303(16) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 0.9500 . ?
O1 C25 1.209(11) . ?
N9 C24 1.440(14) . ?
N9 C25 1.319(10) . ?
N9 C26 1.471(13) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O2 C23 1.235(11) . ?
N11 C21 1.445(11) . ?
N11 C22 1.429(13) . ?
N11 C23 1.310(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 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 C1 C2 179.6(5) . . . . ?
Cu1 N1 C3 N2 179.9(4) . . . . ?
Cu2 N4 C18 N3 176.0(5) . . . . ?
Cu2 N4 C20 C19 -177.3(6) . . . . ?
Cu3 N5 C30 N6 -179.8(5) . . . . ?
Cu3 N5 C31 C32 178.7(7) . . . . ?
Cu4 N8 C48 N7 -178.6(4) . . . . ?
Cu4 N8 C49 C47 179.0(4) . . . . ?
N1 C1 C2 N2 0.9(8) . . . . ?
N2 C10 C11 C12 -176.2(5) . . . . ?
N2 C10 C11 C14 4.2(9) . . . . ?
N3 C19 C20 N4 1.4(10) . . . . ?
N5 C31 C32 N6 1.0(11) . . . . ?
N6 C39 C42 C41 -175.4(5) . . . . ?
N6 C39 C42 C43 3.6(10) . . . . ?
N7 C40 C41 C42 178.4(5) . . . . ?
N7 C40 C41 C46 -2.1(9) . . . . ?
N7 C47 C49 N8 -0.1(8) . . . . ?
C1 N1 C3 N2 0.3(8) . . . . ?
C2 N2 C3 N1 0.2(8) . . . . ?
C2 N2 C10 C9 -103.9(7) . . . . ?
C2 N2 C10 C11 73.8(8) . . . . ?
C3 N1 C1 C2 -0.7(8) . . . . ?
C3 N2 C2 C1 -0.7(7) . . . . ?
C3 N2 C10 C9 76.4(8) . . . . ?
C3 N2 C10 C11 -105.9(8) . . . . ?
C4 C5 C6 C7 0.3(12) . . . . ?
C4 C9 C10 N2 -2.7(9) . . . . ?
C4 C9 C10 C11 179.7(6) . . . . ?
C5 C4 C9 C8 1.3(9) . . . . ?
C5 C4 C9 C10 -179.2(6) . . . . ?
C5 C6 C7 C8 0.3(12) . . . . ?
C6 C7 C8 C9 0.0(11) . . . . ?
C6 C7 C8 C13 179.7(7) . . . . ?
C7 C8 C9 C4 -0.8(9) . . . . ?
C7 C8 C9 C10 179.7(6) . . . . ?
C7 C8 C13 N3 1.3(9) . . . . ?
C7 C8 C13 C12 -179.6(6) . . . . ?
C8 C9 C10 N2 176.8(5) . . . . ?
C8 C9 C10 C11 -0.8(9) . . . . ?
C9 C4 C5 C6 -1.1(11) . . . . ?
C9 C8 C13 N3 -179.0(5) . . . . ?
C9 C8 C13 C12 0.0(9) . . . . ?
C9 C10 C11 C12 1.5(9) . . . . ?
C9 C10 C11 C14 -178.1(6) . . . . ?
C10 N2 C2 C1 179.6(6) . . . . ?
C10 N2 C3 N1 180.0(6) . . . . ?
C10 C11 C12 C13 -1.3(9) . . . . ?
C10 C11 C12 C17 178.6(6) . . . . ?
C10 C11 C14 C15 -178.6(7) . . . . ?
C11 C12 C13 N3 179.7(5) . . . . ?
C11 C12 C13 C8 0.6(9) . . . . ?
C11 C12 C17 C16 0.4(10) . . . . ?
C11 C14 C15 C16 -0.4(11) . . . . ?
C12 C11 C14 C15 1.8(10) . . . . ?
C13 N3 C18 N4 -177.7(7) . . . . ?
C13 N3 C19 C20 177.6(7) . . . . ?
C13 C8 C9 C4 179.5(6) . . . . ?
C13 C8 C9 C10 0.0(9) . . . . ?
C13 C12 C17 C16 -179.7(6) . . . . ?
C14 C11 C12 C13 178.3(6) . . . . ?
C14 C11 C12 C17 -1.8(9) . . . . ?
C14 C15 C16 C17 -1.1(12) . . . . ?
C15 C16 C17 C12 1.1(11) . . . . ?
C17 C12 C13 N3 -0.3(9) . . . . ?
C17 C12 C13 C8 -179.4(6) . . . . ?
C18 N3 C13 C8 -102.2(8) . . . . ?
C18 N3 C13 C12 78.7(9) . . . . ?
C18 N3 C19 C20 -1.9(10) . . . . ?
C18 N4 C20 C19 -0.3(10) . . . . ?
C19 N3 C13 C8 78.4(9) . . . . ?
C19 N3 C13 C12 -100.7(9) . . . . ?
C19 N3 C18 N4 1.8(9) . . . . ?
C20 N4 C18 N3 -1.0(9) . . . . ?
C30 N5 C31 C32 0.2(11) . . . . ?
C30 N6 C32 C31 -1.8(11) . . . . ?
C30 N6 C39 C37 71.0(10) . . . . ?
C30 N6 C39 C42 -110.4(9) . . . . ?
C31 N5 C30 N6 -1.4(11) . . . . ?
C32 N6 C30 N5 2.1(11) . . . . ?
C32 N6 C39 C37 -109.2(9) . . . . ?
C32 N6 C39 C42 69.5(10) . . . . ?
C33 C34 C35 C36 1.7(11) . . . . ?
C34 C33 C38 C37 0.2(12) . . . . ?
C34 C35 C36 C37 0.8(10) . . . . ?
C34 C35 C36 C40 -177.7(7) . . . . ?
C35 C36 C37 C38 -2.6(9) . . . . ?
C35 C36 C37 C39 179.0(6) . . . . ?
C35 C36 C40 N7 2.9(9) . . . . ?
C35 C36 C40 C41 -179.0(6) . . . . ?
C36 C37 C38 C33 2.1(10) . . . . ?
C36 C37 C39 N6 178.2(5) . . . . ?
C36 C37 C39 C42 -0.4(9) . . . . ?
C36 C40 C41 C42 0.3(9) . . . . ?
C36 C40 C41 C46 179.8(6) . . . . ?
C37 C36 C40 N7 -175.7(5) . . . . ?
C37 C36 C40 C41 2.5(9) . . . . ?
C37 C39 C42 C41 3.2(10) . . . . ?
C37 C39 C42 C43 -177.8(7) . . . . ?
C38 C33 C34 C35 -2.2(12) . . . . ?
C38 C37 C39 N6 -0.1(9) . . . . ?
C38 C37 C39 C42 -178.7(6) . . . . ?
C39 N6 C30 N5 -178.1(8) . . . . ?
C39 N6 C32 C31 178.3(8) . . . . ?
C39 C37 C38 C33 -179.6(7) . . . . ?
C39 C42 C43 C44 -179.2(8) . . . . ?
C40 N7 C47 C49 174.5(6) . . . . ?
C40 N7 C48 N8 -174.8(6) . . . . ?
C40 C36 C37 C38 175.9(6) . . . . ?
C40 C36 C37 C39 -2.4(9) . . . . ?
C40 C41 C42 C39 -3.1(9) . . . . ?
C40 C41 C42 C43 177.9(6) . . . . ?
C40 C41 C46 C45 -177.7(7) . . . . ?
C41 C42 C43 C44 -0.2(12) . . . . ?
C42 C41 C46 C45 1.8(10) . . . . ?
C42 C43 C44 C45 1.9(14) . . . . ?
C43 C44 C45 C46 -1.8(14) . . . . ?
C44 C45 C46 C41 -0.1(12) . . . . ?
C46 C41 C42 C39 177.4(6) . . . . ?
C46 C41 C42 C43 -1.7(10) . . . . ?
C47 N7 C40 C36 76.2(8) . . . . ?
C47 N7 C40 C41 -102.1(8) . . . . ?
C47 N7 C48 N8 -0.9(8) . . . . ?
C48 N7 C40 C36 -111.1(8) . . . . ?
C48 N7 C40 C41 70.7(9) . . . . ?
C48 N7 C47 C49 0.6(8) . . . . ?
C48 N8 C49 C47 -0.4(8) . . . . ?
C49 N8 C48 N7 0.8(8) . . . . ?
C27 N10 C29 O3 1(2) . . . . ?
C28 N10 C29 O3 -173.1(14) . . . . ?
C24 N9 C25 O1 1.2(13) . . . . ?
C26 N9 C25 O1 -177.0(8) . . . . ?
C21 N11 C23 O2 -178.3(8) . . . . ?
C22 N11 C23 O2 -1.4(13) . . . . ?
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 -0.211 0.000 668.8 164.1 ?
2 0.500 0.048 0.500 668.8 164.1 ?
