#------------------------------------------------------------------------------
#$Date: 2021-04-22 07:24:50 +0300 (Thu, 22 Apr 2021) $
#$Revision: 264391 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/26/7242692.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_7242692
loop_
_publ_author_name
'Zhang, Meng Juan'
'Young, David James'
'Ma, Ji Long'
'Shao, Guo Quan'
_publ_section_title
;
 Copper(i) pyrimidine-2-thiolate cluster-based polymers as bifunctional
 visible-light-photocatalysts for chemoselective transfer hydrogenation of
 α,β-unsaturated carbonyls
;
_journal_issue                   25
_journal_name_full               'RSC Advances'
_journal_page_first              14899
_journal_page_last               14904
_journal_paper_doi               10.1039/D1RA01102B
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C36 H44 Cu10 I4 N12 O S6'
_chemical_formula_sum            'C36 H44 Cu10 I4 N12 O S6'
_chemical_formula_weight         1996.19
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-02-08 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.182(2)
_cell_length_b                   14.182(2)
_cell_length_c                   29.472(6)
_cell_measurement_reflns_used    19512
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4739
_cell_measurement_theta_min      3.1158
_cell_volume                     5927.7(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24552
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    5.845
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1400
_refine_diff_density_max         1.459
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.95(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         6784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0561P)²+13.0195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                5808
_reflns_number_total             6784
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ra01102b2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7242692
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+1/4'
'-y, -x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.07832(6) 0.37508(6) 0.34180(3) 0.0559(2) Uani 1 1 d . . .
I2 I 0.21403(9) 0.11286(7) 0.28945(4) 0.0859(4) Uani 1 1 d . . .
Cu1 Cu 0.48269(8) 0.37251(8) 0.25993(4) 0.0378(3) Uani 1 1 d . . .
Cu2 Cu 0.43563(8) 0.46897(9) 0.18089(5) 0.0426(3) Uani 1 1 d . . .
Cu3 Cu 0.31558(8) 0.55596(9) 0.26150(4) 0.0401(3) Uani 1 1 d . . .
Cu4 Cu 0.16274(10) 0.28745(10) 0.27796(5) 0.0483(3) Uani 1 1 d . . .
Cu5 Cu 0.15731(10) 0.21700(10) 0.35575(5) 0.0531(4) Uani 1 1 d . . .
S1 S 0.58855(16) 0.44293(16) 0.17275(8) 0.0351(5) Uani 1 1 d . . .
S2 S 0.39762(17) 0.62480(17) 0.17250(8) 0.0384(5) Uani 1 1 d . . .
S3 S 0.32850(16) 0.39279(16) 0.26318(8) 0.0360(5) Uani 1 1 d . . .
O1 O 0.8954(18) 0.1046(18) 0.2500 0.113(11) Uiso 0.50 2 d SP . .
O1A O 0.981(3) 0.988(4) 0.2812(19) 0.111(15) Uiso 0.25 1 d P . .
N1 N 0.5699(5) 0.2892(5) 0.2250(3) 0.0332(16) Uani 1 1 d . . .
N2 N 0.6811(5) 0.2832(5) 0.1642(3) 0.0387(18) Uani 1 1 d . . .
N3 N 0.3164(5) 0.3921(6) 0.1722(3) 0.0373(18) Uani 1 1 d . . .
N4 N 0.1882(6) 0.3299(5) 0.2139(3) 0.0378(18) Uani 1 1 d . . .
N5 N 0.2305(6) 0.5977(5) 0.2111(3) 0.0413(19) Uani 1 1 d . . .
N6 N 0.2328(6) 0.6315(6) 0.1313(3) 0.044(2) Uani 1 1 d . . .
C1 C 0.6142(6) 0.3274(6) 0.1889(3) 0.0326(19) Uani 1 1 d . . .
C2 C 0.5434(8) 0.1600(8) 0.2779(4) 0.049(3) Uani 1 1 d . . .
H2A H 0.5446 0.2046 0.3024 0.074 Uiso 1 1 calc R . .
H2B H 0.5739 0.1028 0.2873 0.074 Uiso 1 1 calc R . .
H2C H 0.4792 0.1467 0.2698 0.074 Uiso 1 1 calc R . .
C3 C 0.5947(6) 0.2006(6) 0.2375(3) 0.0304(18) Uani 1 1 d . . .
C4 C 0.6662(8) 0.1539(7) 0.2144(4) 0.045(2) Uani 1 1 d . . .
H4 H 0.6859 0.0946 0.2240 0.053 Uiso 1 1 calc R . .
C5 C 0.7080(8) 0.1956(8) 0.1771(4) 0.050(3) Uani 1 1 d . . .
C6 C 0.7818(10) 0.1491(8) 0.1477(5) 0.074(4) Uani 1 1 d . . .
H6A H 0.7860 0.1818 0.1192 0.112 Uiso 1 1 calc R . .
H6B H 0.7646 0.0846 0.1424 0.112 Uiso 1 1 calc R . .
H6C H 0.8417 0.1514 0.1628 0.112 Uiso 1 1 calc R . .
C7 C 0.2749(7) 0.3692(7) 0.2108(3) 0.038(2) Uani 1 1 d . . .
C8 C 0.3196(9) 0.4022(10) 0.0898(4) 0.067(4) Uani 1 1 d . . .
H8A H 0.3111 0.4679 0.0832 0.100 Uiso 1 1 calc R . .
H8B H 0.2947 0.3651 0.0653 0.100 Uiso 1 1 calc R . .
H8C H 0.3856 0.3890 0.0934 0.100 Uiso 1 1 calc R . .
C9 C 0.2685(8) 0.3778(8) 0.1329(3) 0.049(3) Uani 1 1 d . . .
C10 C 0.1785(8) 0.3391(8) 0.1349(4) 0.047(2) Uani 1 1 d . . .
H10 H 0.1451 0.3294 0.1082 0.056 Uiso 1 1 calc R . .
C11 C 0.1380(7) 0.3149(7) 0.1754(3) 0.041(2) Uani 1 1 d . . .
C12 C 0.0471(7) 0.2699(9) 0.1792(4) 0.054(3) Uani 1 1 d . . .
H12A H 0.0552 0.2028 0.1801 0.081 Uiso 1 1 calc R . .
H12B H 0.0089 0.2866 0.1536 0.081 Uiso 1 1 calc R . .
H12C H 0.0166 0.2906 0.2066 0.081 Uiso 1 1 calc R . .
C13 C 0.2761(7) 0.6184(7) 0.1715(3) 0.040(2) Uani 1 1 d . . .
C14 C 0.0879(8) 0.5758(10) 0.2538(4) 0.062(3) Uani 1 1 d . . .
H14A H 0.0993 0.5117 0.2627 0.094 Uiso 1 1 calc R . .
H14B H 0.0213 0.5857 0.2504 0.094 Uiso 1 1 calc R . .
H14C H 0.1121 0.6176 0.2766 0.094 Uiso 1 1 calc R . .
C15 C 0.1344(7) 0.5944(7) 0.2112(4) 0.045(2) Uani 1 1 d . . .
C16 C 0.0864(7) 0.6093(8) 0.1704(4) 0.053(3) Uani 1 1 d . . .
H16 H 0.0208 0.6092 0.1696 0.063 Uiso 1 1 calc R . .
C17 C 0.1384(8) 0.6243(8) 0.1313(4) 0.051(3) Uani 1 1 d . . .
C18 C 0.0912(9) 0.6432(10) 0.0855(5) 0.070(4) Uani 1 1 d . . .
H18A H 0.0818 0.7098 0.0818 0.106 Uiso 1 1 calc R . .
H18B H 0.0314 0.6116 0.0844 0.106 Uiso 1 1 calc R . .
H18C H 0.1308 0.6201 0.0615 0.106 Uiso 1 1 calc R . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Cu5 I1 Cu4 58.85(5) . . ?
Cu5 I2 Cu4 57.76(5) . . ?
N1 Cu1 S3 135.5(2) . . ?
N1 Cu1 S1 107.5(2) . 8_665 ?
S3 Cu1 S1 112.54(10) . 8_665 ?
N1 Cu1 Cu2 90.4(2) . . ?
S3 Cu1 Cu2 74.61(8) . . ?
S1 Cu1 Cu2 135.22(8) 8_665 . ?
N1 Cu1 Cu1 83.1(2) . 8_665 ?
S3 Cu1 Cu1 127.22(7) . 8_665 ?
S1 Cu1 Cu1 71.82(7) 8_665 8_665 ?
Cu2 Cu1 Cu1 70.13(5) . 8_665 ?
N3 Cu2 S1 135.5(2) . . ?
N3 Cu2 S2 108.0(2) . . ?
S1 Cu2 S2 112.35(10) . . ?
N3 Cu2 Cu1 92.4(2) . . ?
S1 Cu2 Cu1 76.91(7) . . ?
S2 Cu2 Cu1 128.45(9) . . ?
N5 Cu3 S2 142.3(2) . 8_665 ?
N5 Cu3 S3 111.0(2) . . ?
S2 Cu3 S3 104.29(10) 8_665 . ?
N5 Cu3 Cu3 91.2(2) . 8_665 ?
S2 Cu3 Cu3 76.10(8) 8_665 8_665 ?
S3 Cu3 Cu3 129.27(7) . 8_665 ?
N4 Cu4 Cu5 169.7(2) . . ?
N4 Cu4 I1 129.0(2) . . ?
Cu5 Cu4 I1 60.30(5) . . ?
N4 Cu4 I2 110.9(2) . . ?
Cu5 Cu4 I2 60.62(5) . . ?
I1 Cu4 I2 119.88(6) . . ?
N2 Cu5 Cu4 152.2(2) 2_545 . ?
N2 Cu5 I1 123.7(2) 2_545 . ?
Cu4 Cu5 I1 60.85(5) . . ?
N2 Cu5 I2 112.2(2) 2_545 . ?
Cu4 Cu5 I2 61.62(5) . . ?
I1 Cu5 I2 121.38(6) . . ?
C1 S1 Cu2 109.4(3) . . ?
C1 S1 Cu1 98.4(3) . 8_665 ?
Cu2 S1 Cu1 93.73(10) . 8_665 ?
C13 S2 Cu3 109.3(4) . 8_665 ?
C13 S2 Cu2 100.7(3) . . ?
Cu3 S2 Cu2 101.73(10) 8_665 . ?
C7 S3 Cu1 111.5(3) . . ?
C7 S3 Cu3 97.9(3) . . ?
Cu1 S3 Cu3 101.96(10) . . ?
C1 N1 C3 117.8(8) . . ?
C1 N1 Cu1 117.2(6) . . ?
C3 N1 Cu1 124.7(6) . . ?
C1 N2 C5 118.2(9) . . ?
C1 N2 Cu5 116.8(6) . 4_554 ?
C5 N2 Cu5 124.2(7) . 4_554 ?
C7 N3 C9 118.3(9) . . ?
C7 N3 Cu2 113.3(7) . . ?
C9 N3 Cu2 127.3(7) . . ?
C7 N4 C11 119.1(9) . . ?
C7 N4 Cu4 110.4(6) . . ?
C11 N4 Cu4 130.1(7) . . ?
C15 N5 C13 118.8(9) . . ?
C15 N5 Cu3 126.2(7) . . ?
C13 N5 Cu3 114.3(7) . . ?
C17 N6 C13 116.3(9) . . ?
N2 C1 N1 124.5(8) . . ?
N2 C1 S1 115.8(7) . . ?
N1 C1 S1 119.6(7) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 119.9(8) . . ?
N1 C3 C2 116.3(8) . . ?
C4 C3 C2 123.8(8) . . ?
C5 C4 C3 119.9(9) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N2 C5 C4 119.7(9) . . ?
N2 C5 C6 115.8(11) . . ?
C4 C5 C6 124.5(10) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 N4 124.3(9) . . ?
N3 C7 S3 121.2(8) . . ?
N4 C7 S3 114.5(7) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 118.8(10) . . ?
N3 C9 C8 116.4(10) . . ?
C10 C9 C8 124.7(10) . . ?
C11 C10 C9 121.4(10) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
N4 C11 C10 118.1(9) . . ?
N4 C11 C12 118.2(9) . . ?
C10 C11 C12 123.7(10) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C13 N5 124.4(9) . . ?
N6 C13 S2 117.6(8) . . ?
N5 C13 S2 118.0(7) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 C16 118.7(10) . . ?
N5 C15 C14 117.7(10) . . ?
C16 C15 C14 123.6(10) . . ?
C17 C16 C15 118.6(10) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
N6 C17 C16 122.9(10) . . ?
N6 C17 C18 115.0(10) . . ?
C16 C17 C18 121.9(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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
I1 Cu5 2.5396(17) . ?
I1 Cu4 2.5532(17) . ?
I2 Cu5 2.5779(19) . ?
I2 Cu4 2.6027(17) . ?
Cu1 N1 1.997(8) . ?
Cu1 S3 2.208(3) . ?
Cu1 S1 2.314(3) 8_665 ?
Cu1 Cu2 2.7829(18) . ?
Cu1 Cu1 2.963(2) 8_665 ?
Cu2 N3 2.028(8) . ?
Cu2 S1 2.213(3) . ?
Cu2 S2 2.288(3) . ?
Cu3 N5 2.003(9) . ?
Cu3 S2 2.221(3) 8_665 ?
Cu3 S3 2.322(3) . ?
Cu3 Cu3 2.664(2) 8_665 ?
Cu4 N4 2.015(8) . ?
Cu4 Cu5 2.5021(19) . ?
Cu5 N2 1.984(9) 2_545 ?
S1 C1 1.744(9) . ?
S1 Cu1 2.314(3) 8_665 ?
S2 C13 1.726(10) . ?
S2 Cu3 2.221(3) 8_665 ?
S3 C7 1.752(10) . ?
N1 C1 1.350(12) . ?
N1 C3 1.355(11) . ?
N2 C1 1.350(12) . ?
N2 C5 1.354(14) . ?
N2 Cu5 1.984(9) 4_554 ?
N3 C7 1.322(12) . ?
N3 C9 1.358(13) . ?
N4 C7 1.353(13) . ?
N4 C11 1.356(12) . ?
N5 C15 1.364(13) . ?
N5 C13 1.367(13) . ?
N6 C17 1.343(13) . ?
N6 C13 1.347(12) . ?
C2 C3 1.511(14) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.390(14) . ?
C4 C5 1.383(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.510(15) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C8 C9 1.503(16) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.391(16) . ?
C10 C11 1.367(15) . ?
C10 H10 0.9300 . ?
C11 C12 1.443(14) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 C15 1.443(16) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.397(16) . ?
C16 C17 1.385(17) . ?
C16 H16 0.9300 . ?
C17 C18 1.532(16) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
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
N1 Cu1 Cu2 N3 97.6(3) . . . . ?
S3 Cu1 Cu2 N3 -39.9(2) . . . . ?
S1 Cu1 Cu2 N3 -146.6(2) 8_665 . . . ?
Cu1 Cu1 Cu2 N3 -179.9(2) 8_665 . . . ?
N1 Cu1 Cu2 S1 -38.7(2) . . . . ?
S3 Cu1 Cu2 S1 -176.23(10) . . . . ?
S1 Cu1 Cu2 S1 77.08(10) 8_665 . . . ?
Cu1 Cu1 Cu2 S1 43.72(7) 8_665 . . . ?
N1 Cu1 Cu2 S2 -147.0(2) . . . . ?
S3 Cu1 Cu2 S2 75.46(12) . . . . ?
S1 Cu1 Cu2 S2 -31.22(16) 8_665 . . . ?
Cu1 Cu1 Cu2 S2 -64.58(10) 8_665 . . . ?
Cu5 I1 Cu4 N4 -174.5(3) . . . . ?
Cu5 I1 Cu4 I2 11.80(6) . . . . ?
Cu5 I2 Cu4 N4 173.5(3) . . . . ?
Cu5 I2 Cu4 I1 -11.76(6) . . . . ?
N4 Cu4 Cu5 N2 47.9(14) . . . 2_545 ?
I1 Cu4 Cu5 N2 -107.6(5) . . . 2_545 ?
I2 Cu4 Cu5 N2 84.1(5) . . . 2_545 ?
N4 Cu4 Cu5 I1 155.6(13) . . . . ?
I2 Cu4 Cu5 I1 -168.26(6) . . . . ?
N4 Cu4 Cu5 I2 -36.2(13) . . . . ?
I1 Cu4 Cu5 I2 168.26(6) . . . . ?
Cu4 I1 Cu5 N2 147.7(3) . . . 2_545 ?
Cu4 I1 Cu5 I2 -12.10(7) . . . . ?
Cu4 I2 Cu5 N2 -149.9(3) . . . 2_545 ?
Cu4 I2 Cu5 I1 12.01(6) . . . . ?
N3 Cu2 S1 C1 -36.2(5) . . . . ?
S2 Cu2 S1 C1 170.2(3) . . . . ?
Cu1 Cu2 S1 C1 43.7(3) . . . . ?
N3 Cu2 S1 Cu1 -136.4(3) . . . 8_665 ?
S2 Cu2 S1 Cu1 69.97(11) . . . 8_665 ?
Cu1 Cu2 S1 Cu1 -56.52(7) . . . 8_665 ?
N3 Cu2 S2 C13 9.9(4) . . . . ?
S1 Cu2 S2 C13 170.8(4) . . . . ?
Cu1 Cu2 S2 C13 -98.4(4) . . . . ?
N3 Cu2 S2 Cu3 122.5(3) . . . 8_665 ?
S1 Cu2 S2 Cu3 -76.63(12) . . . 8_665 ?
Cu1 Cu2 S2 Cu3 14.17(15) . . . 8_665 ?
N1 Cu1 S3 C7 -30.9(5) . . . . ?
S1 Cu1 S3 C7 176.6(4) 8_665 . . . ?
Cu2 Cu1 S3 C7 43.6(4) . . . . ?
Cu1 Cu1 S3 C7 92.9(4) 8_665 . . . ?
N1 Cu1 S3 Cu3 -134.4(3) . . . . ?
S1 Cu1 S3 Cu3 73.07(12) 8_665 . . . ?
Cu2 Cu1 S3 Cu3 -59.99(8) . . . . ?
Cu1 Cu1 S3 Cu3 -10.67(16) 8_665 . . . ?
N5 Cu3 S3 C7 11.3(4) . . . . ?
S2 Cu3 S3 C7 177.7(3) 8_665 . . . ?
Cu3 Cu3 S3 C7 -98.7(3) 8_665 . . . ?
N5 Cu3 S3 Cu1 125.4(3) . . . . ?
S2 Cu3 S3 Cu1 -68.22(12) 8_665 . . . ?
Cu3 Cu3 S3 Cu1 15.35(17) 8_665 . . . ?
S3 Cu1 N1 C1 100.8(6) . . . . ?
S1 Cu1 N1 C1 -105.7(6) 8_665 . . . ?
Cu2 Cu1 N1 C1 32.6(6) . . . . ?
Cu1 Cu1 N1 C1 -37.3(6) 8_665 . . . ?
S3 Cu1 N1 C3 -86.1(8) . . . . ?
S1 Cu1 N1 C3 67.4(7) 8_665 . . . ?
Cu2 Cu1 N1 C3 -154.3(7) . . . . ?
Cu1 Cu1 N1 C3 135.8(7) 8_665 . . . ?
S1 Cu2 N3 C7 108.8(6) . . . . ?
S2 Cu2 N3 C7 -96.8(6) . . . . ?
Cu1 Cu2 N3 C7 35.1(7) . . . . ?
S1 Cu2 N3 C9 -84.0(9) . . . . ?
S2 Cu2 N3 C9 70.4(9) . . . . ?
Cu1 Cu2 N3 C9 -157.7(8) . . . . ?
Cu5 Cu4 N4 C7 -58.1(16) . . . . ?
I1 Cu4 N4 C7 94.4(6) . . . . ?
I2 Cu4 N4 C7 -91.5(6) . . . . ?
Cu5 Cu4 N4 C11 113.5(13) . . . . ?
I1 Cu4 N4 C11 -94.1(9) . . . . ?
I2 Cu4 N4 C11 80.1(9) . . . . ?
S2 Cu3 N5 C15 -80.9(9) 8_665 . . . ?
S3 Cu3 N5 C15 77.2(8) . . . . ?
Cu3 Cu3 N5 C15 -149.5(8) 8_665 . . . ?
S2 Cu3 N5 C13 108.7(7) 8_665 . . . ?
S3 Cu3 N5 C13 -93.2(7) . . . . ?
Cu3 Cu3 N5 C13 40.1(7) 8_665 . . . ?
C5 N2 C1 N1 -2.0(14) . . . . ?
Cu5 N2 C1 N1 167.9(7) 4_554 . . . ?
C5 N2 C1 S1 175.8(7) . . . . ?
Cu5 N2 C1 S1 -14.3(9) 4_554 . . . ?
C3 N1 C1 N2 0.4(13) . . . . ?
Cu1 N1 C1 N2 174.0(7) . . . . ?
C3 N1 C1 S1 -177.3(6) . . . . ?
Cu1 N1 C1 S1 -3.7(9) . . . . ?
Cu2 S1 C1 N2 143.2(6) . . . . ?
Cu1 S1 C1 N2 -119.8(7) 8_665 . . . ?
Cu2 S1 C1 N1 -38.8(8) . . . . ?
Cu1 S1 C1 N1 58.2(7) 8_665 . . . ?
C1 N1 C3 C4 2.5(13) . . . . ?
Cu1 N1 C3 C4 -170.6(7) . . . . ?
C1 N1 C3 C2 -179.8(8) . . . . ?
Cu1 N1 C3 C2 7.1(12) . . . . ?
N1 C3 C4 C5 -3.8(15) . . . . ?
C2 C3 C4 C5 178.7(10) . . . . ?
C1 N2 C5 C4 0.6(15) . . . . ?
Cu5 N2 C5 C4 -168.5(8) 4_554 . . . ?
C1 N2 C5 C6 179.0(10) . . . . ?
Cu5 N2 C5 C6 9.9(14) 4_554 . . . ?
C3 C4 C5 N2 2.2(16) . . . . ?
C3 C4 C5 C6 -176.0(11) . . . . ?
C9 N3 C7 N4 1.8(14) . . . . ?
Cu2 N3 C7 N4 170.3(7) . . . . ?
C9 N3 C7 S3 -175.5(8) . . . . ?
Cu2 N3 C7 S3 -7.1(10) . . . . ?
C11 N4 C7 N3 -2.0(14) . . . . ?
Cu4 N4 C7 N3 170.6(8) . . . . ?
C11 N4 C7 S3 175.5(7) . . . . ?
Cu4 N4 C7 S3 -11.9(8) . . . . ?
Cu1 S3 C7 N3 -36.9(9) . . . . ?
Cu3 S3 C7 N3 69.3(8) . . . . ?
Cu1 S3 C7 N4 145.5(6) . . . . ?
Cu3 S3 C7 N4 -108.3(7) . . . . ?
C7 N3 C9 C10 -0.6(15) . . . . ?
Cu2 N3 C9 C10 -167.3(7) . . . . ?
C7 N3 C9 C8 -178.2(10) . . . . ?
Cu2 N3 C9 C8 15.2(15) . . . . ?
N3 C9 C10 C11 -0.3(16) . . . . ?
C8 C9 C10 C11 177.1(11) . . . . ?
C7 N4 C11 C10 1.0(14) . . . . ?
Cu4 N4 C11 C10 -170.0(8) . . . . ?
C7 N4 C11 C12 177.9(9) . . . . ?
Cu4 N4 C11 C12 7.0(14) . . . . ?
C9 C10 C11 N4 0.1(16) . . . . ?
C9 C10 C11 C12 -176.6(10) . . . . ?
C17 N6 C13 N5 0.9(15) . . . . ?
C17 N6 C13 S2 178.8(8) . . . . ?
C15 N5 C13 N6 -3.5(14) . . . . ?
Cu3 N5 C13 N6 167.7(8) . . . . ?
C15 N5 C13 S2 178.6(7) . . . . ?
Cu3 N5 C13 S2 -10.2(10) . . . . ?
Cu3 S2 C13 N6 146.8(7) 8_665 . . . ?
Cu2 S2 C13 N6 -106.6(7) . . . . ?
Cu3 S2 C13 N5 -35.2(8) 8_665 . . . ?
Cu2 S2 C13 N5 71.4(8) . . . . ?
C13 N5 C15 C16 2.0(14) . . . . ?
Cu3 N5 C15 C16 -168.0(8) . . . . ?
C13 N5 C15 C14 -177.7(10) . . . . ?
Cu3 N5 C15 C14 12.2(14) . . . . ?
N5 C15 C16 C17 1.8(16) . . . . ?
C14 C15 C16 C17 -178.5(12) . . . . ?
C13 N6 C17 C16 3.3(17) . . . . ?
C13 N6 C17 C18 177.8(10) . . . . ?
C15 C16 C17 N6 -4.6(18) . . . . ?
C15 C16 C17 C18 -178.8(11) . . . . ?
