#------------------------------------------------------------------------------
#$Date: 2019-11-24 01:01:32 +0200 (Sun, 24 Nov 2019) $
#$Revision: 235887 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/36/1553681.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_1553681
loop_
_publ_author_name
'Yang, Xin-Yu'
'Yuan, Shuai'
'Qin, Jun-Sheng'
'Lollar, Christina'
'Alsalme, Ali'
'Zhou, Hong-Cai'
_publ_section_title
;
 A flexible thioether-based MOF as a crystalline sponge for structural
 characterization of liquid organic molecules
;
_journal_issue                   9
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              1764
_journal_paper_doi               10.1039/C7QM00152E
_journal_volume                  1
_journal_year                    2017
_chemical_formula_moiety         'C35 H45 Cu2 I2 N5 O2 S3'
_chemical_formula_sum            'C35 H45 Cu2 I2 N5 O2 S3'
_chemical_formula_weight         1044.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-03 deposited with the CCDC.
2017-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                113.914(6)
_cell_angle_beta                 91.450(6)
_cell_angle_gamma                99.705(5)
_cell_formula_units_Z            2
_cell_length_a                   9.252(4)
_cell_length_b                   14.347(7)
_cell_length_c                   17.158(8)
_cell_measurement_reflns_used    8829
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      1.30
_cell_volume                     2041.1(16)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12881
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.251
_diffrn_reflns_theta_min         1.305
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.299
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         8829
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1109P)²+0.4789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.2102
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5522
_reflns_number_total             8829
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7qm00152e2.cif
_cod_data_source_block           PCN-41(DMA)
_cod_database_code               1553681
_shelx_shelxl_version_number     2014/7
_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_min   0.536
_shelx_estimated_absorpt_t_max   0.610
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
I1 I -0.28061(3) -0.62288(2) 0.11358(2) 0.03913(8) Uani 1 1 d . .
I2 I -0.39859(3) -0.58179(2) -0.11521(2) 0.03857(8) Uani 1 1 d . .
Cu5 Cu -0.36947(5) -0.49570(4) 0.05797(4) 0.03821(15) Uani 1 1 d . .
Cu6 Cu -0.51108(6) -0.54712(4) 0.17215(4) 0.04099(16) Uani 1 1 d . .
S1 S 0.17202(11) -0.11287(8) 0.09833(8) 0.0434(3) Uani 1 1 d . .
S3 S 0.94529(12) 0.07757(8) 0.14497(9) 0.0527(4) Uani 1 1 d . .
S5 S 0.4332(2) 0.27490(12) 0.40758(10) 0.0783(5) Uani 1 1 d . .
N7 N 1.3210(4) 0.3314(2) 0.1527(2) 0.0357(10) Uani 1 1 d . .
N9 N -0.2009(4) -0.3734(2) 0.0808(2) 0.0400(11) Uani 1 1 d . .
C12 C 1.3396(4) 0.2564(3) 0.1741(3) 0.0355(12) Uani 1 1 d . .
H12 H 1.4348 0.2560 0.1925 0.043 Uiso 1 1 calc R U
C14 C 1.2283(5) 0.1777(3) 0.1714(3) 0.0362(12) Uani 1 1 d . .
H14 H 1.2489 0.1264 0.1875 0.043 Uiso 1 1 calc R U
C15 C 0.5585(4) -0.0153(3) 0.1277(3) 0.0346(12) Uani 1 1 d . .
C18 C 0.3396(4) -0.1443(3) 0.1322(3) 0.0431(13) Uani 1 1 d . .
H18A H 0.3191 -0.1749 0.1728 0.052 Uiso 1 1 calc R U
H18B H 0.3769 -0.1935 0.0831 0.052 Uiso 1 1 calc R U
C19 C 0.6572(5) 0.0786(3) 0.1674(3) 0.0388(12) Uani 1 1 d . .
N21 N 0.4731(5) 0.4559(3) 0.6974(3) 0.0577(14) Uani 1 1 d . .
C23 C 0.0329(4) -0.2161(3) 0.0927(3) 0.0401(13) Uani 1 1 d . .
C24 C 0.0582(4) -0.3096(3) 0.0869(3) 0.0395(12) Uani 1 1 d . .
H24 H 0.1534 -0.3227 0.0856 0.047 Uiso 1 1 calc R U
C25 C 1.0859(4) 0.1761(3) 0.1443(3) 0.0396(12) Uani 1 1 d . .
C27 C 0.7749(4) 0.1137(3) 0.1233(3) 0.0480(13) Uani 1 1 d . .
H27A H 0.7899 0.1886 0.1430 0.058 Uiso 1 1 calc R U
H27B H 0.7458 0.0822 0.0620 0.058 Uiso 1 1 calc R U
C28 C 0.4489(4) -0.0458(3) 0.1726(3) 0.0347(12) Uani 1 1 d . .
C30 C 1.1832(5) 0.3270(3) 0.1230(3) 0.0484(13) Uani 1 1 d . .
H30 H 1.1669 0.3771 0.1043 0.058 Uiso 1 1 calc R U
C35 C 0.5717(5) -0.0893(3) 0.0361(3) 0.0437(14) Uani 1 1 d . .
H35A H 0.6579 -0.0621 0.0163 0.066 Uiso 1 1 calc R U
H35B H 0.4858 -0.0967 -0.0001 0.066 Uiso 1 1 calc R U
H35C H 0.5797 -0.1560 0.0344 0.066 Uiso 1 1 calc R U
C37 C 0.4392(5) 0.0199(3) 0.2595(3) 0.0481(14) Uani 1 1 d . .
C38 C -0.0607(5) -0.3842(3) 0.0829(3) 0.0444(14) Uani 1 1 d . .
H38 H -0.0418 -0.4465 0.0816 0.053 Uiso 1 1 calc R U
C39 C 0.6505(5) 0.1436(3) 0.2525(3) 0.0462(14) Uani 1 1 d . .
C42 C 1.0647(5) 0.2519(3) 0.1188(3) 0.0504(14) Uani 1 1 d . .
H42 H 0.9709 0.2528 0.0986 0.061 Uiso 1 1 calc R U
C43 C 0.5442(6) 0.1121(4) 0.2999(3) 0.0487(15) Uani 1 1 d . .
C47 C -0.2246(5) -0.2836(3) 0.0849(4) 0.0560(17) Uani 1 1 d . .
H47 H -0.3216 -0.2748 0.0822 0.067 Uiso 1 1 calc R U
C48 C 0.5426(6) 0.1791(4) 0.3935(3) 0.0621(18) Uani 1 1 d . .
H48A H 0.6426 0.2132 0.4191 0.074 Uiso 1 1 calc R U
H48B H 0.5029 0.1361 0.4223 0.074 Uiso 1 1 calc R U
C52 C 0.3233(6) -0.0098(4) 0.3110(4) 0.071(2) Uani 1 1 d . .
H52A H 0.2363 -0.0516 0.2734 0.106 Uiso 1 1 calc R U
H52B H 0.2993 0.0521 0.3537 0.106 Uiso 1 1 calc R U
H52C H 0.3611 -0.0485 0.3384 0.106 Uiso 1 1 calc R U
C53 C 0.7574(6) 0.2468(4) 0.2978(4) 0.0609(19) Uani 1 1 d . .
H53A H 0.8567 0.2358 0.2917 0.091 Uiso 1 1 calc R U
H53B H 0.7429 0.2767 0.3575 0.091 Uiso 1 1 calc R U
H53C H 0.7399 0.2933 0.2727 0.091 Uiso 1 1 calc R U
C54 C -0.1122(5) -0.2008(3) 0.0932(4) 0.0618(18) Uani 1 1 d . .
H54 H -0.1334 -0.1374 0.0989 0.074 Uiso 1 1 calc R U
C60 C 0.4003(7) 0.4810(4) 0.6430(3) 0.0718(18) Uani 1 1 d . .
H60 H 0.3560 0.5386 0.6661 0.086 Uiso 1 1 calc R U
C62 C 0.4530(7) 0.3419(4) 0.5193(4) 0.069(2) Uani 1 1 d . .
C71 C 0.3863(8) 0.4289(5) 0.5565(4) 0.094(2) Uani 1 1 d . .
H71 H 0.3332 0.4503 0.5222 0.113 Uiso 1 1 calc R U
C73 C 0.5300(7) 0.3175(5) 0.5743(4) 0.083(2) Uani 1 1 d . .
H73 H 0.5797 0.2625 0.5529 0.100 Uiso 1 1 calc R U
C77 C 0.5353(8) 0.3746(5) 0.6629(4) 0.096(2) Uani 1 1 d . .
H77 H 0.5851 0.3540 0.6991 0.116 Uiso 1 1 calc R U
C1 C 0.1754(15) 0.5520(9) 0.4991(9) 0.376(6) Uani 1 1 d D .
C4 C 0.0955(14) 0.5066(6) 0.3676(7) 0.376(6) Uani 1 1 d D .
N6 N 0.8027(9) 0.8859(7) 0.3415(9) 0.427(5) Uani 1 1 d D .
O7 O 0.1514(11) 0.4298(7) 0.3493(10) 0.376(6) Uani 1 1 d D .
C8 C 0.6453(12) 0.8744(15) 0.3240(11) 0.427(5) Uani 1 1 d D .
H8A H 0.6255 0.8857 0.2737 0.641 Uiso 1 1 calc R U
H8B H 0.6089 0.9243 0.3720 0.641 Uiso 1 1 calc R U
H8C H 0.5972 0.8055 0.3149 0.641 Uiso 1 1 calc R U
N10 N 0.0904(12) 0.5926(6) 0.4500(6) 0.376(6) Uani 1 1 d D .
C11 C 0.0414(15) 0.6901(8) 0.4655(13) 0.376(6) Uani 1 1 d D .
H11A H -0.0284 0.7017 0.5072 0.563 Uiso 1 1 calc R U
H11B H -0.0041 0.6858 0.4129 0.563 Uiso 1 1 calc R U
H11C H 0.1248 0.7467 0.4865 0.563 Uiso 1 1 calc R U
C13 C 0.8873(16) 1.0399(8) 0.3604(10) 0.427(5) Uani 1 1 d D .
H13A H 0.8714 1.0306 0.3019 0.641 Uiso 1 1 calc R U
H13B H 0.9525 1.1052 0.3929 0.641 Uiso 1 1 calc R U
H13C H 0.7948 1.0393 0.3844 0.641 Uiso 1 1 calc R U
C2 C 0.0566(17) 0.5706(8) 0.3242(8) 0.376(6) Uani 1 1 d D .
H2A H 0.0776 0.5409 0.2655 0.563 Uiso 1 1 calc R U
H2B H 0.1134 0.6400 0.3526 0.563 Uiso 1 1 calc R U
H2C H -0.0465 0.5726 0.3261 0.563 Uiso 1 1 calc R U
O16 O 1.0552(12) 0.9130(9) 0.3834(7) 0.427(5) Uani 1 1 d D .
C17 C 0.8284(19) 0.7767(8) 0.3239(10) 0.427(5) Uani 1 1 d D .
H17A H 0.8069 0.7617 0.3725 0.641 Uiso 1 1 calc R U
H17B H 0.9294 0.7734 0.3138 0.641 Uiso 1 1 calc R U
H17C H 0.7650 0.7266 0.2743 0.641 Uiso 1 1 calc R U
C3 C 0.9554(10) 0.9525(7) 0.3633(9) 0.427(5) Uani 1 1 d D .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Cu6 I1 Cu5 61.49(3) . .
Cu5 I2 Cu6 60.71(3) 2_445 2_445
Cu5 I2 Cu5 69.84(2) 2_445 .
Cu6 I2 Cu5 109.78(3) 2_445 .
N9 Cu5 I1 109.16(12) . .
N9 Cu5 I2 107.04(10) . 2_445
I1 Cu5 I2 119.38(3) . 2_445
N9 Cu5 Cu6 127.88(12) . .
I1 Cu5 Cu6 59.07(3) . .
I2 Cu5 Cu6 60.30(3) 2_445 .
N9 Cu5 I2 99.60(12) . .
I1 Cu5 I2 109.63(3) . .
I2 Cu5 I2 110.16(3) 2_445 .
Cu6 Cu5 I2 132.52(3) . .
N9 Cu5 Cu5 113.57(12) . 2_445
I1 Cu5 Cu5 136.02(3) . 2_445
I2 Cu5 Cu5 56.44(3) 2_445 2_445
Cu6 Cu5 Cu5 100.05(4) . 2_445
I2 Cu5 Cu5 53.72(3) . 2_445
N7 Cu6 N21 107.67(17) 1_345 2_556
N7 Cu6 I1 107.81(10) 1_345 .
N21 Cu6 I1 110.95(13) 2_556 .
N7 Cu6 I2 110.01(12) 1_345 2_445
N21 Cu6 I2 101.47(14) 2_556 2_445
I1 Cu6 I2 118.42(3) . 2_445
N7 Cu6 Cu5 129.39(11) 1_345 .
N21 Cu6 Cu5 122.78(13) 2_556 .
I1 Cu6 Cu5 59.44(3) . .
I2 Cu6 Cu5 58.98(3) 2_445 .
C23 S1 C18 103.3(2) . .
C25 S3 C27 105.0(2) . .
C62 S5 C48 101.2(3) . .
C12 N7 C30 116.0(4) . .
C12 N7 Cu6 121.4(3) . 1_765
C30 N7 Cu6 122.5(3) . 1_765
C47 N9 C38 116.5(4) . .
C47 N9 Cu5 121.9(3) . .
C38 N9 Cu5 121.2(3) . .
N7 C12 C14 124.7(4) . .
N7 C12 H12 117.6 . .
C14 C12 H12 117.6 . .
C25 C14 C12 119.0(4) . .
C25 C14 H14 120.5 . .
C12 C14 H14 120.5 . .
C19 C15 C28 120.6(4) . .
C19 C15 C35 120.5(4) . .
C28 C15 C35 118.8(3) . .
C28 C18 S1 107.0(3) . .
C28 C18 H18A 110.3 . .
S1 C18 H18A 110.3 . .
C28 C18 H18B 110.3 . .
S1 C18 H18B 110.3 . .
H18A C18 H18B 108.6 . .
C39 C19 C15 120.6(4) . .
C39 C19 C27 116.8(3) . .
C15 C19 C27 122.6(4) . .
C77 N21 C60 116.2(5) . .
C77 N21 Cu6 120.1(4) . 2_556
C60 N21 Cu6 123.3(3) . 2_556
C24 C23 C54 118.6(4) . .
C24 C23 S1 124.2(3) . .
C54 C23 S1 117.3(4) . .
C23 C24 C38 118.4(4) . .
C23 C24 H24 120.8 . .
C38 C24 H24 120.8 . .
C42 C25 C14 117.3(4) . .
C42 C25 S3 124.7(3) . .
C14 C25 S3 118.1(4) . .
C19 C27 S3 110.1(4) . .
C19 C27 H27A 109.6 . .
S3 C27 H27A 109.6 . .
C19 C27 H27B 109.6 . .
S3 C27 H27B 109.6 . .
H27A C27 H27B 108.2 . .
C15 C28 C37 119.8(3) . .
C15 C28 C18 122.4(4) . .
C37 C28 C18 117.8(4) . .
N7 C30 C42 123.4(5) . .
N7 C30 H30 118.3 . .
C42 C30 H30 118.3 . .
C15 C35 H35A 109.5 . .
C15 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C15 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C43 C37 C28 118.8(4) . .
C43 C37 C52 119.3(4) . .
C28 C37 C52 121.8(4) . .
N9 C38 C24 124.6(4) . .
N9 C38 H38 117.7 . .
C24 C38 H38 117.7 . .
C19 C39 C43 119.6(4) . .
C19 C39 C53 121.7(5) . .
C43 C39 C53 118.7(4) . .
C25 C42 C30 119.6(4) . .
C25 C42 H42 120.2 . .
C30 C42 H42 120.2 . .
C37 C43 C39 120.4(4) . .
C37 C43 C48 119.8(5) . .
C39 C43 C48 119.8(4) . .
N9 C47 C54 123.8(4) . .
N9 C47 H47 118.1 . .
C54 C47 H47 118.1 . .
C43 C48 S5 110.7(4) . .
C43 C48 H48A 109.5 . .
S5 C48 H48A 109.5 . .
C43 C48 H48B 109.5 . .
S5 C48 H48B 109.5 . .
H48A C48 H48B 108.1 . .
C37 C52 H52A 109.5 . .
C37 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C37 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C39 C53 H53A 109.5 . .
C39 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C39 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C47 C54 C23 118.0(4) . .
C47 C54 H54 121.0 . .
C23 C54 H54 121.0 . .
N21 C60 C71 124.9(6) . .
N21 C60 H60 117.6 . .
C71 C60 H60 117.6 . .
C73 C62 C71 116.2(5) . .
C73 C62 S5 125.1(5) . .
C71 C62 S5 118.6(5) . .
C60 C71 C62 119.1(6) . .
C60 C71 H71 120.4 . .
C62 C71 H71 120.4 . .
C62 C73 C77 120.4(6) . .
C62 C73 H73 119.8 . .
C77 C73 H73 119.8 . .
N21 C77 C73 123.1(7) . .
N21 C77 H77 118.5 . .
C73 C77 H77 118.5 . .
O7 C4 N10 131.0(13) . .
O7 C4 C2 136.9(13) . .
N10 C4 C2 89.0(8) . .
C8 N6 C3 149.8(12) . .
C8 N6 C17 105.6(12) . .
C3 N6 C17 104.5(9) . .
N6 C8 H8A 109.5 . .
N6 C8 H8B 109.4 . .
H8A C8 H8B 109.5 . .
N6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 N10 C11 127.7(12) . .
C4 N10 C1 94.1(8) . .
C11 N10 C1 137.1(11) . .
N10 C11 H11A 109.5 . .
N10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C3 C13 H13A 109.5 . .
C3 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C3 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C4 C2 H2A 109.5 . .
C4 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C4 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N6 C17 H17A 109.5 . .
N6 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N6 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O16 C3 N6 114.9(10) . .
O16 C3 C13 155.4(10) . .
N6 C3 C13 88.3(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu6 2.5966(11) .
I1 Cu5 2.6065(11) .
I2 Cu5 2.6137(11) 2_445
I2 Cu6 2.6492(11) 2_445
I2 Cu5 2.7018(14) .
Cu5 N9 2.038(3) .
Cu5 I2 2.6136(10) 2_445
Cu5 Cu6 2.6598(12) .
Cu5 Cu5 3.0435(15) 2_445
Cu6 N7 2.038(3) 1_345
Cu6 N21 2.067(4) 2_556
Cu6 I2 2.6492(11) 2_445
S1 C23 1.759(4) .
S1 C18 1.829(5) .
S3 C25 1.757(4) .
S3 C27 1.815(5) .
S5 C62 1.749(6) .
S5 C48 1.784(6) .
N7 C12 1.304(6) .
N7 C30 1.343(6) .
N7 Cu6 2.038(3) 1_765
N9 C47 1.317(6) .
N9 C38 1.333(5) .
C12 C14 1.379(6) .
C12 H12 0.9300 .
C14 C25 1.379(6) .
C14 H14 0.9300 .
C15 C19 1.387(5) .
C15 C28 1.406(6) .
C15 C35 1.521(6) .
C18 C28 1.480(5) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C39 1.388(6) .
C19 C27 1.476(7) .
N21 C77 1.314(7) .
N21 C60 1.333(8) .
N21 Cu6 2.067(4) 2_556
C23 C24 1.365(6) .
C23 C54 1.397(6) .
C24 C38 1.379(6) .
C24 H24 0.9300 .
C25 C42 1.366(7) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C37 1.420(6) .
C30 C42 1.379(6) .
C30 H30 0.9300 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C37 C43 1.401(6) .
C37 C52 1.520(8) .
C38 H38 0.9300 .
C39 C43 1.422(7) .
C39 C53 1.520(6) .
C42 H42 0.9300 .
C43 C48 1.502(7) .
C47 C54 1.397(6) .
C47 H47 0.9300 .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 H54 0.9300 .
C60 C71 1.355(8) .
C60 H60 0.9300 .
C62 C73 1.356(9) .
C62 C71 1.408(9) .
C71 H71 0.9300 .
C73 C77 1.400(8) .
C73 H73 0.9300 .
C77 H77 0.9300 .
C1 N10 1.477(15) .
C4 O7 1.224(12) .
C4 N10 1.461(11) .
C4 C2 1.477(14) .
N6 C8 1.447(12) .
N6 C3 1.510(11) .
N6 C17 1.532(13) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
N10 C11 1.468(13) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C13 C3 1.511(14) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
O16 C3 1.270(13) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 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
C30 N7 C12 C14 -2.7(6) .
Cu6 N7 C12 C14 172.8(3) 1_765
N7 C12 C14 C25 0.0(6) .
C23 S1 C18 C28 -157.1(3) .
C28 C15 C19 C39 0.7(7) .
C35 C15 C19 C39 -176.3(4) .
C28 C15 C19 C27 179.5(4) .
C35 C15 C19 C27 2.4(7) .
C18 S1 C23 C24 -19.2(5) .
C18 S1 C23 C54 161.6(4) .
C54 C23 C24 C38 -0.8(7) .
S1 C23 C24 C38 180.0(4) .
C12 C14 C25 C42 2.2(6) .
C12 C14 C25 S3 -177.9(3) .
C27 S3 C25 C42 -9.3(5) .
C27 S3 C25 C14 170.7(3) .
C39 C19 C27 S3 84.4(5) .
C15 C19 C27 S3 -94.4(5) .
C25 S3 C27 C19 -148.1(3) .
C19 C15 C28 C37 -0.2(7) .
C35 C15 C28 C37 176.9(4) .
C19 C15 C28 C18 178.8(4) .
C35 C15 C28 C18 -4.1(7) .
S1 C18 C28 C15 -97.2(4) .
S1 C18 C28 C37 81.8(5) .
C12 N7 C30 C42 3.3(7) .
Cu6 N7 C30 C42 -172.2(4) 1_765
C15 C28 C37 C43 -2.9(7) .
C18 C28 C37 C43 178.1(5) .
C15 C28 C37 C52 -179.6(5) .
C18 C28 C37 C52 1.3(7) .
C47 N9 C38 C24 -1.7(7) .
Cu5 N9 C38 C24 171.2(4) .
C23 C24 C38 N9 2.8(8) .
C15 C19 C39 C43 1.8(7) .
C27 C19 C39 C43 -177.0(5) .
C15 C19 C39 C53 179.9(5) .
C27 C19 C39 C53 1.1(7) .
C14 C25 C42 C30 -1.6(7) .
S3 C25 C42 C30 178.4(4) .
N7 C30 C42 C25 -1.2(7) .
C28 C37 C43 C39 5.4(8) .
C52 C37 C43 C39 -177.7(5) .
C28 C37 C43 C48 -175.8(5) .
C52 C37 C43 C48 1.1(8) .
C19 C39 C43 C37 -4.9(8) .
C53 C39 C43 C37 176.9(5) .
C19 C39 C43 C48 176.3(5) .
C53 C39 C43 C48 -1.9(8) .
C38 N9 C47 C54 -1.5(8) .
Cu5 N9 C47 C54 -174.4(4) .
C37 C43 C48 S5 -91.7(6) .
C39 C43 C48 S5 87.1(5) .
C62 S5 C48 C43 -178.9(4) .
N9 C47 C54 C23 3.4(9) .
C24 C23 C54 C47 -2.0(8) .
S1 C23 C54 C47 177.3(4) .
C77 N21 C60 C71 0.4(9) .
Cu6 N21 C60 C71 173.0(5) 2_556
C48 S5 C62 C73 -2.1(7) .
C48 S5 C62 C71 177.1(5) .
N21 C60 C71 C62 -0.5(11) .
C73 C62 C71 C60 -1.0(10) .
S5 C62 C71 C60 179.7(5) .
C71 C62 C73 C77 2.7(10) .
S5 C62 C73 C77 -178.1(5) .
C60 N21 C77 C73 1.4(10) .
Cu6 N21 C77 C73 -171.5(5) 2_556
C62 C73 C77 N21 -3.0(11) .
O7 C4 N10 C11 169.6(14) .
C2 C4 N10 C11 7.2(16) .
O7 C4 N10 C1 0.3(18) .
C2 C4 N10 C1 -162.1(11) .
C8 N6 C3 O16 169(2) .
C17 N6 C3 O16 -17.4(17) .
C8 N6 C3 C13 -2(3) .
C17 N6 C3 C13 171.1(13) .
