#------------------------------------------------------------------------------
#$Date: 2016-10-08 01:40:40 +0300 (Sat, 08 Oct 2016) $
#$Revision: 187202 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/63/7226364.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_7226364
loop_
_publ_author_name
'Bonnot, Antoine'
'Karsenti, Paul-Ludovic'
'Juvenal, Frank'
'Golz, Christopher'
'Strohmann, Carsten'
'Fortin, Daniel'
'Knorr, Michael'
'Harvey, Pierre D.'
_publ_section_title
;
 The 3D [(Cu2Br2){μ-EtS(CH2)4SEt}]n material: a rare example of a
 coordination polymer exhibiting triplet-triplet annihilation.
;
_journal_issue                   36
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              24845
_journal_page_last               24849
_journal_paper_doi               10.1039/c6cp04728a
_journal_volume                  18
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C59 H89 Cu4 I4 N1 S4'
_chemical_formula_sum            'C59 H89 Cu4 I4 N S4'
_chemical_formula_weight         1702.31
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2015-08-14T09:31:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-02-01 deposited with the CCDC.
2016-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.373(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9745(5)
_cell_length_b                   20.6966(8)
_cell_length_c                   26.9669(11)
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.6185
_cell_measurement_theta_min      3.3116
_cell_measurement_wavelength     1.54186
_cell_volume                     6612.0(5)
_computing_cell_refinement       'SAINT V8.27B integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      -0.42429E-1
_diffrn_orient_matrix_UB_12      -0.161012E-3
_diffrn_orient_matrix_UB_13      -0.347744E-1
_diffrn_orient_matrix_UB_21      0.24528E-1
_diffrn_orient_matrix_UB_22      0.454602E-1
_diffrn_orient_matrix_UB_23      -0.482189E-2
_diffrn_orient_matrix_UB_31      0.687148E-1
_diffrn_orient_matrix_UB_32      -0.163266E-1
_diffrn_orient_matrix_UB_33      -0.130833E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.1859
_diffrn_reflns_av_unetI/netI     0.1811
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            35711
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        70
_diffrn_reflns_theta_max         71.05
_diffrn_reflns_theta_min         2.7
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    17.55
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.71
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3368
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.838
_refine_diff_density_min         -2.144
_refine_diff_density_rms         0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         12490
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.1052
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1498P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2583
_refine_ls_wR_factor_ref         0.302
_reflns_number_gt                6370
_reflns_number_total             12490
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c6cp04728a2.cif
_cod_data_source_block           cu_harvey_ab_cp_7_d_0m
_cod_depositor_comments
'Adding full bibliography for 7226363--7226364.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7226364
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.9889(18) 0.9038(9) 0.3999(7) 0.058(2) Uani 1 1 d .
C2 C 1.0404(18) 0.9146(9) 0.3584(7) 0.058(2) Uani 1 1 d .
H2 H 1.0408 0.8814 0.3341 0.069 Uiso 1 1 calc R
C3 C 1.0914(18) 0.9727(9) 0.3517(7) 0.058(2) Uani 1 1 d .
H3 H 1.126 0.9787 0.3226 0.069 Uiso 1 1 calc R
C4 C 1.0942(18) 1.0209(9) 0.3845(7) 0.058(2) Uani 1 1 d .
C5 C 1.0469(18) 1.0088(9) 0.4276(7) 0.058(2) Uani 1 1 d .
H5 H 1.0566 1.0394 0.4541 0.069 Uiso 1 1 calc R
C6 C 0.9859(18) 0.9533(9) 0.4326(7) 0.058(2) Uani 1 1 d .
H6 H 0.9417 0.9497 0.459 0.069 Uiso 1 1 calc R
C7 C 1.1589(19) 1.0844(9) 0.3780(8) 0.058(2) Uani 1 1 d .
C8 C 1.101(3) 1.1163(14) 0.3280(12) 0.115(11) Uani 1 1 d .
H8A H 1.1446 1.1546 0.3208 0.172 Uiso 1 1 calc R
H8B H 1.0242 1.1291 0.3315 0.172 Uiso 1 1 calc R
H8C H 1.0997 1.0852 0.3005 0.172 Uiso 1 1 calc R
C9 C 1.2751(18) 1.0743(14) 0.3689(10) 0.100(10) Uani 1 1 d .
H9A H 1.3181 1.0527 0.398 0.15 Uiso 1 1 calc R
H9B H 1.31 1.1161 0.3637 0.15 Uiso 1 1 calc R
H9C H 1.2752 1.0473 0.3391 0.15 Uiso 1 1 calc R
C10 C 1.161(3) 1.1322(14) 0.4226(11) 0.137(15) Uani 1 1 d .
H10A H 1.1783 1.1085 0.4543 0.206 Uiso 1 1 calc R
H10B H 1.0874 1.1532 0.421 0.206 Uiso 1 1 calc R
H10C H 1.2194 1.1651 0.4207 0.206 Uiso 1 1 calc R
C11 C 0.1925(15) 0.7897(8) 0.1726(7) 0.044(5) Uani 1 1 d .
C12 C 0.0805(17) 0.7828(10) 0.1482(8) 0.059(6) Uani 1 1 d .
H12 H 0.021 0.7738 0.1669 0.071 Uiso 1 1 calc R
C13 C 0.0588(16) 0.7892(11) 0.0973(8) 0.059(6) Uani 1 1 d .
H13 H -0.0162 0.7821 0.0813 0.071 Uiso 1 1 calc R
C14 C 0.1390(14) 0.8054(8) 0.0683(7) 0.042(4) Uani 1 1 d .
C15 C 0.2485(15) 0.8136(8) 0.0932(7) 0.047(5) Uani 1 1 d .
H15 H 0.3056 0.826 0.074 0.056 Uiso 1 1 calc R
C16 C 0.2788(15) 0.8046(8) 0.1445(6) 0.039(4) Uani 1 1 d .
H16 H 0.3551 0.8084 0.1599 0.047 Uiso 1 1 calc R
C17 C 0.1153(16) 0.8140(10) 0.0120(8) 0.055(5) Uani 1 1 d .
C18 C 0.168(2) 0.7575(12) -0.0119(8) 0.084(8) Uani 1 1 d .
H18A H 0.2495 0.764 -0.0093 0.126 Uiso 1 1 calc R
H18B H 0.135 0.7544 -0.0473 0.126 Uiso 1 1 calc R
H18C H 0.1528 0.7174 0.0054 0.126 Uiso 1 1 calc R
C19 C -0.0148(18) 0.8150(13) -0.0069(7) 0.070(7) Uani 1 1 d .
H19A H -0.0489 0.775 0.0032 0.106 Uiso 1 1 calc R
H19B H -0.0278 0.8188 -0.0435 0.106 Uiso 1 1 calc R
H19C H -0.0491 0.852 0.0079 0.106 Uiso 1 1 calc R
C20 C 0.158(2) 0.8750(15) -0.0071(10) 0.110(11) Uani 1 1 d .
H20A H 0.1121 0.9113 0.0016 0.165 Uiso 1 1 calc R
H20B H 0.1538 0.8724 -0.0436 0.165 Uiso 1 1 calc R
H20C H 0.2367 0.8816 0.0081 0.165 Uiso 1 1 calc R
C21 C 1.098(2) 0.4862(12) 0.4180(9) 0.090(10) Uani 1 1 d .
C22 C 1.078(2) 0.4611(14) 0.4630(10) 0.092(10) Uani 1 1 d .
H22 H 1.1126 0.4795 0.4936 0.111 Uiso 1 1 calc R
C23 C 1.007(3) 0.4094(13) 0.4631(9) 0.084(9) Uani 1 1 d .
H23 H 0.9966 0.3919 0.4946 0.101 Uiso 1 1 calc R
C24 C 0.950(2) 0.3805(14) 0.4196(10) 0.085(9) Uani 1 1 d .
C25 C 0.975(2) 0.4073(12) 0.3748(9) 0.075(7) Uani 1 1 d .
H25 H 0.938 0.3902 0.3439 0.09 Uiso 1 1 calc R
C26 C 1.047(2) 0.4554(14) 0.3737(10) 0.080(8) Uani 1 1 d .
H26 H 1.0643 0.4697 0.3423 0.096 Uiso 1 1 calc R
C27 C 0.884(4) 0.326(2) 0.427(2) 0.179(11) Uani 1 1 d .
C28 C 0.805(3) 0.306(2) 0.3770(17) 0.179(11) Uani 1 1 d .
H28A H 0.7402 0.3355 0.3712 0.269 Uiso 1 1 calc R
H28B H 0.7771 0.2616 0.3803 0.269 Uiso 1 1 calc R
H28C H 0.8471 0.308 0.3486 0.269 Uiso 1 1 calc R
C29 C 0.798(3) 0.3322(19) 0.4603(16) 0.179(11) Uani 1 1 d .
H29A H 0.7743 0.3775 0.4614 0.269 Uiso 1 1 calc R
H29B H 0.829 0.3179 0.4941 0.269 Uiso 1 1 calc R
H29C H 0.7323 0.3054 0.4476 0.269 Uiso 1 1 calc R
C30 C 0.949(3) 0.2615(19) 0.4384(17) 0.179(11) Uani 1 1 d .
H30A H 0.9999 0.2544 0.4135 0.269 Uiso 1 1 calc R
H30B H 0.8952 0.2258 0.4371 0.269 Uiso 1 1 calc R
H30C H 0.9935 0.2637 0.4719 0.269 Uiso 1 1 calc R
C31 C 0.795(2) 0.5973(14) 0.1816(10) 0.087(3) Uani 1 1 d .
C32 C 0.713(2) 0.5751(13) 0.1448(10) 0.087(3) Uani 1 1 d .
H32 H 0.6449 0.5601 0.1546 0.104 Uiso 1 1 calc R
C33 C 0.723(2) 0.5725(13) 0.0939(10) 0.087(3) Uani 1 1 d .
H33 H 0.6638 0.5547 0.0705 0.104 Uiso 1 1 calc R
C34 C 0.825(2) 0.5978(14) 0.0773(10) 0.087(3) Uani 1 1 d .
C35 C 0.895(2) 0.6214(13) 0.1121(10) 0.087(3) Uani 1 1 d .
H35 H 0.963 0.6385 0.1029 0.104 Uiso 1 1 calc R
C36 C 0.883(2) 0.6245(13) 0.1627(10) 0.087(3) Uani 1 1 d .
H36 H 0.9388 0.6468 0.1849 0.104 Uiso 1 1 calc R
C37 C 0.838(2) 0.5961(14) 0.0256(10) 0.087(3) Uani 1 1 d .
C38 C 0.827(2) 0.5277(13) 0.0037(9) 0.087(3) Uani 1 1 d .
H38A H 0.8918 0.5017 0.0187 0.13 Uiso 1 1 calc R
H38B H 0.826 0.5298 -0.0327 0.13 Uiso 1 1 calc R
H38C H 0.7571 0.5079 0.011 0.13 Uiso 1 1 calc R
C39 C 0.950(2) 0.6255(13) 0.0151(9) 0.087(3) Uani 1 1 d .
H39A H 1.0066 0.5913 0.016 0.13 Uiso 1 1 calc R
H39B H 0.9751 0.658 0.0406 0.13 Uiso 1 1 calc R
H39C H 0.9387 0.6458 -0.0181 0.13 Uiso 1 1 calc R
C40 C 0.753(2) 0.6349(13) -0.0081(9) 0.087(3) Uani 1 1 d .
H40A H 0.7826 0.6447 -0.0392 0.13 Uiso 1 1 calc R
H40B H 0.7378 0.6753 0.0087 0.13 Uiso 1 1 calc R
H40C H 0.6827 0.6101 -0.0158 0.13 Uiso 1 1 calc R
C41 C 0.7827(15) 0.8353(10) 0.3823(7) 0.048(5) Uani 1 1 d .
H41A H 0.7815 0.8467 0.3466 0.058 Uiso 1 1 calc R
H41B H 0.745 0.7929 0.3836 0.058 Uiso 1 1 calc R
C42 C 0.7145(16) 0.8866(8) 0.4072(7) 0.049(5) Uani 1 1 d .
H42A H 0.7268 0.8798 0.4439 0.059 Uiso 1 1 calc R
H42B H 0.7435 0.9301 0.4005 0.059 Uiso 1 1 calc R
C43 C 0.5874(18) 0.8845(11) 0.3883(9) 0.066(6) Uani 1 1 d .
H43A H 0.5578 0.8415 0.3959 0.079 Uiso 1 1 calc R
H43B H 0.549 0.9172 0.4066 0.079 Uiso 1 1 calc R
C44 C 0.5599(14) 0.8966(10) 0.3347(8) 0.054(5) Uani 1 1 d .
H44A H 0.5915 0.8615 0.316 0.065 Uiso 1 1 calc R
H44B H 0.5954 0.9377 0.3264 0.065 Uiso 1 1 calc R
C45 C 0.4338(15) 0.9006(10) 0.3183(7) 0.055(5) Uani 1 1 d .
H45A H 0.4037 0.938 0.3351 0.066 Uiso 1 1 calc R
H45B H 0.398 0.8611 0.3294 0.066 Uiso 1 1 calc R
C46 C 0.4005(13) 0.9079(8) 0.2602(6) 0.040(4) Uani 1 1 d .
H46A H 0.4398 0.9462 0.2491 0.048 Uiso 1 1 calc R
H46B H 0.4282 0.8696 0.2438 0.048 Uiso 1 1 calc R
C47 C 0.2754(14) 0.9152(8) 0.2423(7) 0.042(4) Uani 1 1 d .
H47A H 0.2509 0.9575 0.2539 0.05 Uiso 1 1 calc R
H47B H 0.2638 0.9161 0.2052 0.05 Uiso 1 1 calc R
C48 C 0.2015(17) 0.8647(7) 0.2586(7) 0.046(5) Uani 1 1 d .
H48A H 0.1223 0.8752 0.245 0.055 Uiso 1 1 calc R
H48B H 0.2081 0.866 0.2956 0.055 Uiso 1 1 calc R
C49 C 1.3111(14) 0.5364(9) 0.3861(7) 0.0494(10) Uani 1 1 d D
H49A H 1.2838 0.5168 0.3531 0.059 Uiso 1 1 calc R
H49B H 1.3503 0.5771 0.3803 0.059 Uiso 1 1 calc R
C50 C 1.3914(14) 0.4920(8) 0.4153(7) 0.0494(10) Uani 1 1 d D
H50A H 1.3632 0.447 0.4114 0.059 Uiso 1 1 calc R
H50B H 1.4007 0.5035 0.4513 0.059 Uiso 1 1 calc R
C51 C 1.5087(15) 0.4983(9) 0.3945(7) 0.0494(10) Uani 1 1 d .
H51A H 1.5372 0.5429 0.4009 0.059 Uiso 1 1 calc R
H51B H 1.5636 0.4687 0.414 0.059 Uiso 1 1 calc R
C52 C 1.5061(15) 0.4841(9) 0.3408(7) 0.0494(10) Uani 1 1 d .
H52A H 1.4598 0.5176 0.3214 0.059 Uiso 1 1 calc R
H52B H 1.4672 0.4422 0.3336 0.059 Uiso 1 1 calc R
C53 C 1.6185(15) 0.4807(9) 0.3218(7) 0.0494(10) Uani 1 1 d .
H53A H 1.6617 0.4439 0.3383 0.059 Uiso 1 1 calc R
H53B H 1.6613 0.5206 0.3322 0.059 Uiso 1 1 calc R
C54 C 1.6122(15) 0.4732(9) 0.2653(7) 0.0494(10) Uani 1 1 d .
H54A H 1.563 0.436 0.2542 0.059 Uiso 1 1 calc R
H54B H 1.5768 0.5124 0.2488 0.059 Uiso 1 1 calc R
C55 C 1.7256(15) 0.4631(9) 0.2482(7) 0.0494(10) Uani 1 1 d .
H55A H 1.715 0.4636 0.2111 0.059 Uiso 1 1 calc R
H55B H 1.7539 0.4197 0.2592 0.059 Uiso 1 1 calc R
C56 C 0.8160(15) 0.5132(9) 0.2676(7) 0.0494(10) Uani 1 1 d .
H56A H 0.8882 0.5008 0.2565 0.059 Uiso 1 1 calc R
H56B H 0.8275 0.5125 0.3048 0.059 Uiso 1 1 calc R
C57 C 0.562(3) 0.738(2) 0.2598(10) 0.116(13) Uani 1 1 d .
C59 C 0.525(3) 0.696(2) 0.3397(17) 0.20(2) Uani 1 1 d D
H59A H 0.593 0.7235 0.3468 0.293 Uiso 1 1 calc R
H59B H 0.5336 0.6585 0.3616 0.293 Uiso 1 1 calc R
H59C H 0.4591 0.7213 0.3458 0.293 Uiso 1 1 calc R
Cu1 Cu 0.9946(2) 0.74846(13) 0.36142(10) 0.0468(7) Uani 1 1 d .
Cu2 Cu 1.1106(2) 0.72352(12) 0.28172(10) 0.0462(7) Uani 1 1 d .
Cu3 Cu 1.1010(2) 0.63242(14) 0.36469(11) 0.0549(8) Uani 1 1 d .
Cu4 Cu 0.9271(2) 0.65274(12) 0.29132(10) 0.0477(7) Uani 1 1 d .
I1 I 0.90430(10) 0.77542(5) 0.26488(4) 0.0432(3) Uani 1 1 d .
I2 I 1.21671(10) 0.74322(6) 0.37835(5) 0.0485(3) Uani 1 1 d .
I3 I 1.12390(10) 0.59837(5) 0.27052(5) 0.0462(3) Uani 1 1 d .
I4 I 0.89137(10) 0.63945(5) 0.38651(4) 0.0452(3) Uani 1 1 d .
N1 N 0.555(2) 0.7655(14) 0.2265(10) 0.107(9) Uani 1 1 d .
S1 S 0.9287(4) 0.8274(2) 0.41156(17) 0.0420(10) Uani 1 1 d .
S2 S 0.2319(4) 0.7819(2) 0.23950(17) 0.0401(10) Uani 1 1 d .
S3 S 1.1887(5) 0.5546(3) 0.4185(2) 0.0732(18) Uani 1 1 d .
S4 S 0.7799(4) 0.5953(2) 0.24636(19) 0.0494(10) Uani 1 1 d .
C58 C 0.511(5) 0.675(3) 0.2860(17) 0.30(5) Uani 1 1 d D
H58A H 0.4305 0.6677 0.2726 0.363 Uiso 1 1 calc R
H58B H 0.5549 0.6356 0.2817 0.363 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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 0.018 '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'
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
C6 C1 C2 117.7(18) . .
C6 C1 S1 120.3(14) . .
C2 C1 S1 121.9(14) . .
C1 C2 C3 120.7(17) . .
C4 C3 C2 122.6(17) . .
C3 C4 C5 116.5(18) . .
C3 C4 C7 121.7(16) . .
C5 C4 C7 121.4(16) . .
C6 C5 C4 121.3(17) . .
C1 C6 C5 120.1(17) . .
C9 C7 C4 113.6(19) . .
C9 C7 C10 108(2) . .
C4 C7 C10 113.9(16) . .
C9 C7 C8 103.1(19) . .
C4 C7 C8 106.9(19) . .
C10 C7 C8 111(2) . .
C16 C11 C12 119.6(18) . .
C16 C11 S2 117.0(15) . .
C12 C11 S2 123.4(12) . .
C13 C12 C11 119.2(16) . .
C14 C13 C12 123.6(19) . .
C13 C14 C15 116.4(18) . .
C13 C14 C17 124.0(17) . .
C15 C14 C17 119.6(14) . .
C16 C15 C14 123.6(15) . .
C15 C16 C11 117.5(17) . .
C20 C17 C14 115.2(19) . .
C20 C17 C18 108.8(19) . .
C14 C17 C18 107.8(17) . .
C20 C17 C19 104.7(19) . .
C14 C17 C19 111.1(14) . .
C18 C17 C19 109.0(19) . .
C22 C21 C26 118(3) . .
C22 C21 S3 119(3) . .
C26 C21 S3 123.8(19) . .
C23 C22 C21 119(3) . .
C22 C23 C24 124(2) . .
C25 C24 C27 129(4) . .
C25 C24 C23 114(3) . .
C27 C24 C23 116(3) . .
C26 C25 C24 123(3) . .
C25 C26 C21 122(2) . .
C24 C27 C29 118(4) . .
C24 C27 C30 117(3) . .
C29 C27 C30 109(3) . .
C24 C27 C28 112(4) . .
C29 C27 C28 99(4) . .
C30 C27 C28 100(4) . .
C36 C31 C32 112(3) . .
C36 C31 S4 125(2) . .
C32 C31 S4 123(2) . .
C31 C32 C33 125(3) . .
C32 C33 C34 119(3) . .
C35 C34 C37 125(3) . .
C35 C34 C33 114(3) . .
C37 C34 C33 120(3) . .
C34 C35 C36 126(3) . .
C31 C36 C35 123(3) . .
C34 C37 C40 115(2) . .
C34 C37 C38 113(2) . .
C40 C37 C38 105(2) . .
C34 C37 C39 113(2) . .
C40 C37 C39 102(2) . .
C38 C37 C39 109(2) . .
C42 C41 S1 114.1(14) . .
C43 C42 C41 113.4(16) . .
C44 C43 C42 113.2(16) . .
C43 C44 C45 111.8(16) . .
C44 C45 C46 113.3(14) . .
C47 C46 C45 115.2(13) . .
C48 C47 C46 116.3(15) . .
C47 C48 S2 115.0(12) . .
C50 C49 S3 112.1(12) . .
C49 C50 C51 107.7(14) . .
C52 C51 C50 115.8(16) . .
C51 C52 C53 116.8(17) . .
C52 C53 C54 115.4(16) . .
C55 C54 C53 113.8(16) . .
C54 C55 C56 114.9(15) . 1_655
C55 C56 S4 113.5(14) 1_455 .
N1 C57 C58 143(4) . .
S1 Cu1 I2 110.30(16) . .
S1 Cu1 I4 103.52(13) . .
I2 Cu1 I4 114.14(10) . .
S1 Cu1 Cu3 142.98(18) . .
I2 Cu1 Cu3 60.05(9) . .
I4 Cu1 Cu3 58.89(8) . .
S1 Cu1 I1 106.85(15) . .
I2 Cu1 I1 115.08(9) . .
I4 Cu1 I1 106.09(10) . .
Cu3 Cu1 I1 109.34(11) . .
S1 Cu1 Cu2 146.17(16) . .
I2 Cu1 Cu2 61.29(8) . .
I4 Cu1 Cu2 109.72(10) . .
Cu3 Cu1 Cu2 64.83(9) . .
I1 Cu1 Cu2 58.11(8) . .
S1 Cu1 Cu4 143.67(17) . .
I2 Cu1 Cu4 105.99(10) . .
I4 Cu1 Cu4 58.45(8) . .
Cu3 Cu1 Cu4 58.64(10) . .
I1 Cu1 Cu4 57.34(8) . .
Cu2 Cu1 Cu4 57.89(9) . .
S2 Cu2 I3 114.06(14) 1_655 .
S2 Cu2 I1 109.73(15) 1_655 .
I3 Cu2 I1 116.68(10) . .
S2 Cu2 Cu4 156.10(19) 1_655 .
I3 Cu2 Cu4 62.31(8) . .
I1 Cu2 Cu4 59.08(8) . .
S2 Cu2 I2 98.73(16) 1_655 .
I3 Cu2 I2 103.18(10) . .
I1 Cu2 I2 112.87(9) . .
Cu4 Cu2 I2 105.10(10) . .
S2 Cu2 Cu1 134.89(16) 1_655 .
I3 Cu2 Cu1 108.65(10) . .
I1 Cu2 Cu1 60.11(8) . .
Cu4 Cu2 Cu1 61.14(9) . .
I2 Cu2 Cu1 56.90(8) . .
S2 Cu2 Cu3 143.75(18) 1_655 .
I3 Cu2 Cu3 57.50(8) . .
I1 Cu2 Cu3 104.45(9) . .
Cu4 Cu2 Cu3 56.88(10) . .
I2 Cu2 Cu3 55.92(8) . .
Cu1 Cu2 Cu3 56.63(9) . .
S3 Cu3 I4 104.82(17) . .
S3 Cu3 I2 109.3(2) . .
I4 Cu3 I2 114.09(10) . .
S3 Cu3 I3 108.08(16) . .
I4 Cu3 I3 116.87(12) . .
I2 Cu3 I3 103.45(9) . .
S3 Cu3 Cu4 143.3(2) . .
I4 Cu3 Cu4 60.01(8) . .
I2 Cu3 Cu4 107.29(12) . .
I3 Cu3 Cu4 61.34(9) . .
S3 Cu3 Cu1 143.52(19) . .
I4 Cu3 Cu1 60.39(8) . .
I2 Cu3 Cu1 58.50(9) . .
I3 Cu3 Cu1 108.25(12) . .
Cu4 Cu3 Cu1 61.83(10) . .
S3 Cu3 Cu2 149.14(17) . .
I4 Cu3 Cu2 105.98(11) . .
I2 Cu3 Cu2 58.58(8) . .
I3 Cu3 Cu2 55.15(8) . .
Cu4 Cu3 Cu2 56.75(9) . .
Cu1 Cu3 Cu2 58.54(9) . .
S4 Cu4 I1 108.17(17) . .
S4 Cu4 I4 103.52(14) . .
I1 Cu4 I4 109.46(9) . .
S4 Cu4 Cu2 143.17(16) . .
I1 Cu4 Cu2 60.20(8) . .
I4 Cu4 Cu2 113.31(12) . .
S4 Cu4 Cu3 138.87(18) . .
I1 Cu4 Cu3 112.80(12) . .
I4 Cu4 Cu3 59.54(8) . .
Cu2 Cu4 Cu3 66.36(11) . .
S4 Cu4 I3 107.03(14) . .
I1 Cu4 I3 113.41(9) . .
I4 Cu4 I3 114.58(11) . .
Cu2 Cu4 I3 57.60(8) . .
Cu3 Cu4 I3 59.31(8) . .
S4 Cu4 Cu1 147.87(16) . .
I1 Cu4 Cu1 60.41(8) . .
I4 Cu4 Cu1 59.46(8) . .
Cu2 Cu4 Cu1 60.98(9) . .
Cu3 Cu4 Cu1 59.53(10) . .
I3 Cu4 Cu1 104.96(11) . .
Cu4 I1 Cu2 60.72(8) . .
Cu4 I1 Cu1 62.26(9) . .
Cu2 I1 Cu1 61.78(8) . .
Cu1 I2 Cu3 61.45(8) . .
Cu1 I2 Cu2 61.82(8) . .
Cu3 I2 Cu2 65.50(9) . .
Cu2 I3 Cu3 67.35(9) . .
Cu2 I3 Cu4 60.09(8) . .
Cu3 I3 Cu4 59.35(9) . .
Cu3 I4 Cu4 60.45(9) . .
Cu3 I4 Cu1 60.71(8) . .
Cu4 I4 Cu1 62.09(8) . .
C1 S1 C41 103.4(10) . .
C1 S1 Cu1 109.8(6) . .
C41 S1 Cu1 101.4(6) . .
C11 S2 C48 99.4(8) . .
C11 S2 Cu2 116.5(6) . 1_455
C48 S2 Cu2 100.6(5) . 1_455
C21 S3 C49 110.8(9) . .
C21 S3 Cu3 109.2(8) . .
C49 S3 Cu3 99.5(6) . .
C31 S4 C56 106.1(11) . .
C31 S4 Cu4 108.9(10) . .
C56 S4 Cu4 100.7(7) . .
C59 C58 C57 101(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.36(2) .
C1 C2 1.37(2) .
C1 S1 1.784(19) .
C2 C3 1.37(2) .
C3 C4 1.33(2) .
C4 C5 1.39(2) .
C4 C7 1.55(3) .
C5 C6 1.38(2) .
C7 C9 1.46(3) .
C7 C10 1.56(3) .
C7 C8 1.57(4) .
C11 C16 1.403(19) .
C11 C12 1.41(3) .
C11 S2 1.80(2) .
C12 C13 1.36(3) .
C13 C14 1.37(2) .
C14 C15 1.39(2) .
C14 C17 1.51(3) .
C15 C16 1.39(2) .
C17 C20 1.48(3) .
C17 C18 1.52(3) .
C17 C19 1.57(3) .
C21 C22 1.37(3) .
C21 C26 1.41(4) .
C21 S3 1.78(3) .
C22 C23 1.36(4) .
C23 C24 1.41(4) .
C24 C25 1.40(3) .
C24 C27 1.40(5) .
C25 C26 1.32(3) .
C27 C29 1.48(4) .
C27 C30 1.55(5) .
C27 C28 1.59(6) .
C31 C36 1.36(3) .
C31 C32 1.37(4) .
C31 S4 1.78(3) .
C32 C33 1.39(3) .
C33 C34 1.46(3) .
C34 C35 1.26(3) .
C34 C37 1.43(3) .
C35 C36 1.40(3) .
C37 C40 1.49(3) .
C37 C38 1.53(4) .
C37 C39 1.54(3) .
C41 C42 1.55(2) .
C41 S1 1.817(19) .
C42 C43 1.53(3) .
C43 C44 1.46(3) .
C44 C45 1.51(3) .
C45 C46 1.57(2) .
C46 C47 1.51(2) .
C47 C48 1.48(2) .
C48 S2 1.841(16) .
C49 C50 1.471(16) .
C49 S3 1.850(16) .
C50 C51 1.59(2) .
C51 C52 1.47(2) .
C52 C53 1.51(2) .
C53 C54 1.52(2) .
C54 C55 1.51(2) .
C55 C56 1.54(2) 1_655
C56 C55 1.54(2) 1_455
C56 S4 1.824(19) .
C57 N1 1.05(3) .
C57 C58 1.64(6) .
C59 C58 1.498(19) .
Cu1 S1 2.330(5) .
Cu1 I2 2.634(3) .
Cu1 I4 2.705(3) .
Cu1 Cu3 2.714(4) .
Cu1 I1 2.727(3) .
Cu1 Cu2 2.772(3) .
Cu1 Cu4 2.776(4) .
Cu2 S2 2.313(4) 1_655
Cu2 I3 2.615(3) .
Cu2 I1 2.671(3) .
Cu2 Cu4 2.685(3) .
Cu2 I2 2.758(3) .
Cu2 Cu3 2.941(4) .
Cu3 S3 2.315(6) .
Cu3 I4 2.664(3) .
Cu3 I2 2.677(3) .
Cu3 I3 2.688(3) .
Cu3 Cu4 2.689(4) .
Cu4 S4 2.317(6) .
Cu4 I1 2.641(3) .
Cu4 I4 2.677(3) .
Cu4 I3 2.743(3) .
S2 Cu2 2.313(4) 1_455
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_4
C6 C1 C2 C3 3(4) . .
S1 C1 C2 C3 -176.4(18) . .
C1 C2 C3 C4 0(4) . .
C2 C3 C4 C5 3(4) . .
C2 C3 C4 C7 176(2) . .
C3 C4 C5 C6 -9(3) . .
C7 C4 C5 C6 178(2) . .
C2 C1 C6 C5 -9(4) . .
S1 C1 C6 C5 170.2(18) . .
C4 C5 C6 C1 13(4) . .
C3 C4 C7 C9 -50(3) . .
C5 C4 C7 C9 122(2) . .
C3 C4 C7 C10 -175(3) . .
C5 C4 C7 C10 -2(4) . .
C3 C4 C7 C8 63(3) . .
C5 C4 C7 C8 -125(2) . .
C16 C11 C12 C13 2(3) . .
S2 C11 C12 C13 -179.7(15) . .
C11 C12 C13 C14 -3(3) . .
C12 C13 C14 C15 2(3) . .
C12 C13 C14 C17 -178.6(19) . .
C13 C14 C15 C16 2(3) . .
C17 C14 C15 C16 -177.9(16) . .
C14 C15 C16 C11 -3(3) . .
C12 C11 C16 C15 2(2) . .
S2 C11 C16 C15 -177.1(12) . .
C13 C14 C17 C20 129(2) . .
C15 C14 C17 C20 -51(3) . .
C13 C14 C17 C18 -109(2) . .
C15 C14 C17 C18 71(2) . .
C13 C14 C17 C19 11(3) . .
C15 C14 C17 C19 -169.7(18) . .
C26 C21 C22 C23 -2(3) . .
S3 C21 C22 C23 178.8(17) . .
C21 C22 C23 C24 -2(3) . .
C22 C23 C24 C25 3(3) . .
C22 C23 C24 C27 177(3) . .
C27 C24 C25 C26 -173(3) . .
C23 C24 C25 C26 0(3) . .
C24 C25 C26 C21 -4(3) . .
C22 C21 C26 C25 5(3) . .
S3 C21 C26 C25 -175.6(17) . .
C25 C24 C27 C29 -131(4) . .
C23 C24 C27 C29 56(5) . .
C25 C24 C27 C30 95(5) . .
C23 C24 C27 C30 -78(5) . .
C25 C24 C27 C28 -18(5) . .
C23 C24 C27 C28 169(3) . .
C36 C31 C32 C33 8(4) . .
S4 C31 C32 C33 -177(2) . .
C31 C32 C33 C34 -3(4) . .
C32 C33 C34 C35 -2(4) . .
C32 C33 C34 C37 -180(2) . .
C37 C34 C35 C36 179(3) . .
C33 C34 C35 C36 0(4) . .
C32 C31 C36 C35 -9(4) . .
S4 C31 C36 C35 176(2) . .
C34 C35 C36 C31 5(5) . .
C35 C34 C37 C40 -116(3) . .
C33 C34 C37 C40 63(4) . .
C35 C34 C37 C38 125(3) . .
C33 C34 C37 C38 -57(3) . .
C35 C34 C37 C39 1(4) . .
C33 C34 C37 C39 179(2) . .
S1 C41 C42 C43 -169.9(14) . .
C41 C42 C43 C44 -61(2) . .
C42 C43 C44 C45 -174.4(17) . .
C43 C44 C45 C46 -175.3(16) . .
C44 C45 C46 C47 -177.4(16) . .
C45 C46 C47 C48 -54(2) . .
C46 C47 C48 S2 -59(2) . .
S3 C49 C50 C51 -161.1(12) . .
C49 C50 C51 C52 -58(2) . .
C50 C51 C52 C53 -171.9(15) . .
C51 C52 C53 C54 -173.7(16) . .
C52 C53 C54 C55 -173.9(16) . .
C53 C54 C55 C56 -52(2) . 1_655
S1 Cu1 Cu2 S2 17.1(5) . 1_655
I2 Cu1 Cu2 S2 -66.8(2) . 1_655
I4 Cu1 Cu2 S2 -174.2(2) . 1_655
Cu3 Cu1 Cu2 S2 -135.0(3) . 1_655
I1 Cu1 Cu2 S2 88.7(2) . 1_655
Cu4 Cu1 Cu2 S2 157.6(3) . 1_655
S1 Cu1 Cu2 I3 177.7(3) . .
I2 Cu1 Cu2 I3 93.86(11) . .
I4 Cu1 Cu2 I3 -13.54(16) . .
Cu3 Cu1 Cu2 I3 25.67(12) . .
I1 Cu1 Cu2 I3 -110.65(12) . .
Cu4 Cu1 Cu2 I3 -41.75(11) . .
S1 Cu1 Cu2 I1 -71.6(3) . .
I2 Cu1 Cu2 I1 -155.49(10) . .
I4 Cu1 Cu2 I1 97.11(11) . .
Cu3 Cu1 Cu2 I1 136.32(12) . .
Cu4 Cu1 Cu2 I1 68.90(9) . .
S1 Cu1 Cu2 Cu4 -140.5(3) . .
I2 Cu1 Cu2 Cu4 135.61(11) . .
I4 Cu1 Cu2 Cu4 28.21(11) . .
Cu3 Cu1 Cu2 Cu4 67.42(11) . .
I1 Cu1 Cu2 Cu4 -68.90(9) . .
S1 Cu1 Cu2 I2 83.9(3) . .
I4 Cu1 Cu2 I2 -107.39(11) . .
Cu3 Cu1 Cu2 I2 -68.18(10) . .
I1 Cu1 Cu2 I2 155.49(10) . .
Cu4 Cu1 Cu2 I2 -135.61(11) . .
S1 Cu1 Cu2 Cu3 152.0(3) . .
I2 Cu1 Cu2 Cu3 68.18(10) . .
I4 Cu1 Cu2 Cu3 -39.21(11) . .
I1 Cu1 Cu2 Cu3 -136.32(12) . .
Cu4 Cu1 Cu2 Cu3 -67.42(11) . .
S1 Cu1 Cu3 S3 -4.4(5) . .
I2 Cu1 Cu3 S3 79.9(4) . .
I4 Cu1 Cu3 S3 -74.1(4) . .
I1 Cu1 Cu3 S3 -171.7(3) . .
Cu2 Cu1 Cu3 S3 149.9(4) . .
Cu4 Cu1 Cu3 S3 -143.8(4) . .
S1 Cu1 Cu3 I4 69.7(3) . .
I2 Cu1 Cu3 I4 154.02(11) . .
I1 Cu1 Cu3 I4 -97.55(11) . .
Cu2 Cu1 Cu3 I4 -135.97(12) . .
Cu4 Cu1 Cu3 I4 -69.64(9) . .
S1 Cu1 Cu3 I2 -84.3(3) . .
I4 Cu1 Cu3 I2 -154.02(11) . .
I1 Cu1 Cu3 I2 108.43(10) . .
Cu2 Cu1 Cu3 I2 70.01(9) . .
Cu4 Cu1 Cu3 I2 136.34(10) . .
S1 Cu1 Cu3 I3 -179.2(2) . .
I2 Cu1 Cu3 I3 -94.88(10) . .
I4 Cu1 Cu3 I3 111.10(12) . .
I1 Cu1 Cu3 I3 13.55(14) . .
Cu2 Cu1 Cu3 I3 -24.87(11) . .
Cu4 Cu1 Cu3 I3 41.46(10) . .
S1 Cu1 Cu3 Cu4 139.4(3) . .
I2 Cu1 Cu3 Cu4 -136.34(10) . .
I4 Cu1 Cu3 Cu4 69.64(9) . .
I1 Cu1 Cu3 Cu4 -27.91(10) . .
Cu2 Cu1 Cu3 Cu4 -66.33(10) . .
S1 Cu1 Cu3 Cu2 -154.3(3) . .
I2 Cu1 Cu3 Cu2 -70.01(9) . .
I4 Cu1 Cu3 Cu2 135.97(12) . .
I1 Cu1 Cu3 Cu2 38.42(10) . .
Cu4 Cu1 Cu3 Cu2 66.33(10) . .
S2 Cu2 Cu3 S3 -22.4(6) 1_655 .
I3 Cu2 Cu3 S3 64.7(4) . .
I1 Cu2 Cu3 S3 177.3(4) . .
Cu4 Cu2 Cu3 S3 140.6(4) . .
I2 Cu2 Cu3 S3 -74.6(4) . .
Cu1 Cu2 Cu3 S3 -144.5(5) . .
S2 Cu2 Cu3 I4 161.0(2) 1_655 .
I3 Cu2 Cu3 I4 -111.93(12) . .
I1 Cu2 Cu3 I4 0.75(14) . .
Cu4 Cu2 Cu3 I4 -35.95(10) . .
I2 Cu2 Cu3 I4 108.82(11) . .
Cu1 Cu2 Cu3 I4 38.94(11) . .
S2 Cu2 Cu3 I2 52.2(3) 1_655 .
I3 Cu2 Cu3 I2 139.25(10) . .
I1 Cu2 Cu3 I2 -108.07(10) . .
Cu4 Cu2 Cu3 I2 -144.78(11) . .
Cu1 Cu2 Cu3 I2 -69.88(9) . .
S2 Cu2 Cu3 I3 -87.1(3) 1_655 .
I1 Cu2 Cu3 I3 112.68(11) . .
Cu4 Cu2 Cu3 I3 75.98(10) . .
I2 Cu2 Cu3 I3 -139.25(10) . .
Cu1 Cu2 Cu3 I3 150.87(13) . .
S2 Cu2 Cu3 Cu4 -163.0(3) 1_655 .
I3 Cu2 Cu3 Cu4 -75.98(10) . .
I1 Cu2 Cu3 Cu4 36.70(10) . .
I2 Cu2 Cu3 Cu4 144.78(11) . .
Cu1 Cu2 Cu3 Cu4 74.90(11) . .
S2 Cu2 Cu3 Cu1 122.1(3) 1_655 .
I3 Cu2 Cu3 Cu1 -150.87(13) . .
I1 Cu2 Cu3 Cu1 -38.19(11) . .
Cu4 Cu2 Cu3 Cu1 -74.90(11) . .
I2 Cu2 Cu3 Cu1 69.88(9) . .
S2 Cu2 Cu4 S4 12.8(6) 1_655 .
I3 Cu2 Cu4 S4 -74.4(3) . .
I1 Cu2 Cu4 S4 80.5(3) . .
I2 Cu2 Cu4 S4 -171.6(3) . .
Cu1 Cu2 Cu4 S4 151.0(3) . .
Cu3 Cu2 Cu4 S4 -141.9(3) . .
S2 Cu2 Cu4 I1 -67.6(4) 1_655 .
I3 Cu2 Cu4 I1 -154.89(10) . .
I2 Cu2 Cu4 I1 107.92(10) . .
Cu1 Cu2 Cu4 I1 70.54(9) . .
Cu3 Cu2 Cu4 I1 137.57(11) . .
S2 Cu2 Cu4 I4 -167.5(4) 1_655 .
I3 Cu2 Cu4 I4 105.24(12) . .
I1 Cu2 Cu4 I4 -99.86(11) . .
I2 Cu2 Cu4 I4 8.05(14) . .
Cu1 Cu2 Cu4 I4 -29.32(11) . .
Cu3 Cu2 Cu4 I4 37.71(10) . .
S2 Cu2 Cu4 Cu3 154.8(4) 1_655 .
I3 Cu2 Cu4 Cu3 67.53(9) . .
I1 Cu2 Cu4 Cu3 -137.57(11) . .
I2 Cu2 Cu4 Cu3 -29.66(10) . .
Cu1 Cu2 Cu4 Cu3 -67.03(10) . .
S2 Cu2 Cu4 I3 87.3(4) 1_655 .
I1 Cu2 Cu4 I3 154.89(10) . .
I2 Cu2 Cu4 I3 -97.19(10) . .
Cu1 Cu2 Cu4 I3 -134.56(12) . .
Cu3 Cu2 Cu4 I3 -67.53(9) . .
S2 Cu2 Cu4 Cu1 -138.2(4) 1_655 .
I3 Cu2 Cu4 Cu1 134.56(12) . .
I1 Cu2 Cu4 Cu1 -70.54(9) . .
I2 Cu2 Cu4 Cu1 37.37(10) . .
Cu3 Cu2 Cu4 Cu1 67.03(10) . .
S3 Cu3 Cu4 S4 -1.2(4) . .
I4 Cu3 Cu4 S4 -74.9(2) . .
I2 Cu3 Cu4 S4 176.8(2) . .
I3 Cu3 Cu4 S4 80.7(2) . .
Cu1 Cu3 Cu4 S4 -145.1(2) . .
Cu2 Cu3 Cu4 S4 145.8(2) . .
S3 Cu3 Cu4 I1 173.6(2) . .
I4 Cu3 Cu4 I1 99.90(10) . .
I2 Cu3 Cu4 I1 -8.40(13) . .
I3 Cu3 Cu4 I1 -104.57(10) . .
Cu1 Cu3 Cu4 I1 29.66(10) . .
Cu2 Cu3 Cu4 I1 -39.43(9) . .
S3 Cu3 Cu4 I4 73.7(3) . .
I2 Cu3 Cu4 I4 -108.30(10) . .
I3 Cu3 Cu4 I4 155.53(10) . .
Cu1 Cu3 Cu4 I4 -70.24(8) . .
Cu2 Cu3 Cu4 I4 -139.33(11) . .
S3 Cu3 Cu4 Cu2 -147.0(3) . .
I4 Cu3 Cu4 Cu2 139.33(11) . .
I2 Cu3 Cu4 Cu2 31.03(9) . .
I3 Cu3 Cu4 Cu2 -65.14(8) . .
Cu1 Cu3 Cu4 Cu2 69.09(10) . .
S3 Cu3 Cu4 I3 -81.8(3) . .
I4 Cu3 Cu4 I3 -155.53(10) . .
I2 Cu3 Cu4 I3 96.17(9) . .
Cu1 Cu3 Cu4 I3 134.23(10) . .
Cu2 Cu3 Cu4 I3 65.14(8) . .
S3 Cu3 Cu4 Cu1 143.9(3) . .
I4 Cu3 Cu4 Cu1 70.24(8) . .
I2 Cu3 Cu4 Cu1 -38.06(9) . .
I3 Cu3 Cu4 Cu1 -134.23(10) . .
Cu2 Cu3 Cu4 Cu1 -69.09(10) . .
S1 Cu1 Cu4 S4 -3.6(5) . .
I2 Cu1 Cu4 S4 173.4(3) . .
I4 Cu1 Cu4 S4 64.6(3) . .
Cu3 Cu1 Cu4 S4 134.9(3) . .
I1 Cu1 Cu4 S4 -76.7(3) . .
Cu2 Cu1 Cu4 S4 -146.9(3) . .
S1 Cu1 Cu4 I1 73.1(3) . .
I2 Cu1 Cu4 I1 -109.88(10) . .
I4 Cu1 Cu4 I1 141.26(9) . .
Cu3 Cu1 Cu4 I1 -148.36(10) . .
Cu2 Cu1 Cu4 I1 -70.22(9) . .
S1 Cu1 Cu4 I4 -68.2(3) . .
I2 Cu1 Cu4 I4 108.86(11) . .
Cu3 Cu1 Cu4 I4 70.38(9) . .
I1 Cu1 Cu4 I4 -141.26(9) . .
Cu2 Cu1 Cu4 I4 148.52(12) . .
S1 Cu1 Cu4 Cu2 143.3(3) . .
I2 Cu1 Cu4 Cu2 -39.66(10) . .
I4 Cu1 Cu4 Cu2 -148.52(12) . .
Cu3 Cu1 Cu4 Cu2 -78.14(11) . .
I1 Cu1 Cu4 Cu2 70.22(9) . .
S1 Cu1 Cu4 Cu3 -138.5(3) . .
I2 Cu1 Cu4 Cu3 38.48(10) . .
I4 Cu1 Cu4 Cu3 -70.38(9) . .
I1 Cu1 Cu4 Cu3 148.36(10) . .
Cu2 Cu1 Cu4 Cu3 78.14(11) . .
S1 Cu1 Cu4 I3 -178.2(2) . .
I2 Cu1 Cu4 I3 -1.15(13) . .
I4 Cu1 Cu4 I3 -110.01(10) . .
Cu3 Cu1 Cu4 I3 -39.63(9) . .
I1 Cu1 Cu4 I3 108.73(9) . .
Cu2 Cu1 Cu4 I3 38.51(9) . .
S4 Cu4 I1 Cu2 -141.52(16) . .
I4 Cu4 I1 Cu2 106.34(13) . .
Cu3 Cu4 I1 Cu2 42.10(11) . .
I3 Cu4 I1 Cu2 -22.98(10) . .
Cu1 Cu4 I1 Cu2 71.48(10) . .
S4 Cu4 I1 Cu1 147.00(16) . .
I4 Cu4 I1 Cu1 34.86(9) . .
Cu2 Cu4 I1 Cu1 -71.48(10) . .
Cu3 Cu4 I1 Cu1 -29.37(10) . .
I3 Cu4 I1 Cu1 -94.45(12) . .
S2 Cu2 I1 Cu4 156.54(19) 1_655 .
I3 Cu2 I1 Cu4 24.86(10) . .
I2 Cu2 I1 Cu4 -94.41(11) . .
Cu1 Cu2 I1 Cu4 -72.26(10) . .
Cu3 Cu2 I1 Cu4 -35.70(10) . .
S2 Cu2 I1 Cu1 -131.20(18) 1_655 .
I3 Cu2 I1 Cu1 97.12(12) . .
Cu4 Cu2 I1 Cu1 72.26(10) . .
I2 Cu2 I1 Cu1 -22.16(9) . .
Cu3 Cu2 I1 Cu1 36.56(10) . .
S1 Cu1 I1 Cu4 -143.68(16) . .
I2 Cu1 I1 Cu4 93.51(11) . .
I4 Cu1 I1 Cu4 -33.71(8) . .
Cu3 Cu1 I1 Cu4 28.34(10) . .
Cu2 Cu1 I1 Cu4 69.83(9) . .
S1 Cu1 I1 Cu2 146.49(17) . .
I2 Cu1 I1 Cu2 23.68(9) . .
I4 Cu1 I1 Cu2 -103.54(10) . .
Cu3 Cu1 I1 Cu2 -41.48(10) . .
Cu4 Cu1 I1 Cu2 -69.83(9) . .
S1 Cu1 I2 Cu3 140.30(18) . .
I4 Cu1 I2 Cu3 24.27(10) . .
I1 Cu1 I2 Cu3 -98.76(12) . .
Cu2 Cu1 I2 Cu3 -75.88(10) . .
Cu4 Cu1 I2 Cu3 -37.82(10) . .
S1 Cu1 I2 Cu2 -143.83(17) . .
I4 Cu1 I2 Cu2 100.15(12) . .
Cu3 Cu1 I2 Cu2 75.88(10) . .
I1 Cu1 I2 Cu2 -22.88(9) . .
Cu4 Cu1 I2 Cu2 38.05(10) . .
S3 Cu3 I2 Cu1 -141.66(17) . .
I4 Cu3 I2 Cu1 -24.66(11) . .
I3 Cu3 I2 Cu1 103.37(12) . .
Cu4 Cu3 I2 Cu1 39.60(10) . .
Cu2 Cu3 I2 Cu1 69.94(10) . .
S3 Cu3 I2 Cu2 148.40(17) . .
I4 Cu3 I2 Cu2 -94.60(13) . .
I3 Cu3 I2 Cu2 33.42(9) . .
Cu4 Cu3 I2 Cu2 -30.34(10) . .
Cu1 Cu3 I2 Cu2 -69.94(10) . .
S2 Cu2 I2 Cu1 138.79(15) 1_655 .
I3 Cu2 I2 Cu1 -103.85(10) . .
I1 Cu2 I2 Cu1 22.97(9) . .
Cu4 Cu2 I2 Cu1 -39.39(10) . .
Cu3 Cu2 I2 Cu1 -69.41(9) . .
S2 Cu2 I2 Cu3 -151.79(15) 1_655 .
I3 Cu2 I2 Cu3 -34.44(8) . .
I1 Cu2 I2 Cu3 92.39(10) . .
Cu4 Cu2 I2 Cu3 30.02(10) . .
Cu1 Cu2 I2 Cu3 69.41(9) . .
S2 Cu2 I3 Cu3 139.7(2) 1_655 .
I1 Cu2 I3 Cu3 -90.63(12) . .
Cu4 Cu2 I3 Cu3 -66.59(10) . .
I2 Cu2 I3 Cu3 33.73(9) . .
Cu1 Cu2 I3 Cu3 -25.41(12) . .
S2 Cu2 I3 Cu4 -153.7(2) 1_655 .
I1 Cu2 I3 Cu4 -24.04(10) . .
I2 Cu2 I3 Cu4 100.33(10) . .
Cu1 Cu2 I3 Cu4 41.19(11) . .
Cu3 Cu2 I3 Cu4 66.59(10) . .
S3 Cu3 I3 Cu2 -150.8(2) . .
I4 Cu3 I3 Cu2 91.34(13) . .
I2 Cu3 I3 Cu2 -34.95(9) . .
Cu4 Cu3 I3 Cu2 67.62(10) . .
Cu1 Cu3 I3 Cu2 25.92(11) . .
S3 Cu3 I3 Cu4 141.6(2) . .
I4 Cu3 I3 Cu4 23.72(10) . .
I2 Cu3 I3 Cu4 -102.56(11) . .
Cu1 Cu3 I3 Cu4 -41.69(11) . .
Cu2 Cu3 I3 Cu4 -67.62(10) . .
S4 Cu4 I3 Cu2 142.86(18) . .
I1 Cu4 I3 Cu2 23.65(10) . .
I4 Cu4 I3 Cu2 -103.01(13) . .
Cu3 Cu4 I3 Cu2 -79.89(11) . .
Cu1 Cu4 I3 Cu2 -40.16(11) . .
S4 Cu4 I3 Cu3 -137.25(18) . .
I1 Cu4 I3 Cu3 103.54(13) . .
I4 Cu4 I3 Cu3 -23.12(10) . .
Cu2 Cu4 I3 Cu3 79.89(11) . .
Cu1 Cu4 I3 Cu3 39.73(11) . .
S3 Cu3 I4 Cu4 -143.7(2) . .
I2 Cu3 I4 Cu4 96.76(13) . .
I3 Cu3 I4 Cu4 -24.05(10) . .
Cu1 Cu3 I4 Cu4 72.61(10) . .
Cu2 Cu3 I4 Cu4 34.53(10) . .
S3 Cu3 I4 Cu1 143.7(2) . .
I2 Cu3 I4 Cu1 24.15(11) . .
I3 Cu3 I4 Cu1 -96.66(13) . .
Cu4 Cu3 I4 Cu1 -72.61(10) . .
Cu2 Cu3 I4 Cu1 -38.07(11) . .
S4 Cu4 I4 Cu3 139.24(18) . .
I1 Cu4 I4 Cu3 -105.61(12) . .
Cu2 Cu4 I4 Cu3 -40.55(12) . .
I3 Cu4 I4 Cu3 23.06(10) . .
Cu1 Cu4 I4 Cu3 -70.36(10) . .
S4 Cu4 I4 Cu1 -150.40(18) . .
I1 Cu4 I4 Cu1 -35.25(9) . .
Cu2 Cu4 I4 Cu1 29.81(11) . .
Cu3 Cu4 I4 Cu1 70.36(10) . .
I3 Cu4 I4 Cu1 93.43(12) . .
S1 Cu1 I4 Cu3 -144.49(19) . .
I2 Cu1 I4 Cu3 -24.58(10) . .
I1 Cu1 I4 Cu3 103.20(11) . .
Cu2 Cu1 I4 Cu3 41.93(12) . .
Cu4 Cu1 I4 Cu3 69.95(11) . .
S1 Cu1 I4 Cu4 145.56(18) . .
I2 Cu1 I4 Cu4 -94.53(12) . .
Cu3 Cu1 I4 Cu4 -69.95(11) . .
I1 Cu1 I4 Cu4 33.25(9) . .
Cu2 Cu1 I4 Cu4 -28.02(11) . .
C6 C1 S1 C41 89(2) . .
C2 C1 S1 C41 -92(2) . .
C6 C1 S1 Cu1 -163.7(18) . .
C2 C1 S1 Cu1 16(2) . .
C42 C41 S1 C1 -65.1(14) . .
C42 C41 S1 Cu1 -178.9(12) . .
I2 Cu1 S1 C1 57.5(8) . .
I4 Cu1 S1 C1 -180.0(8) . .
Cu3 Cu1 S1 C1 124.3(8) . .
I1 Cu1 S1 C1 -68.2(8) . .
Cu2 Cu1 S1 C1 -10.9(9) . .
Cu4 Cu1 S1 C1 -125.5(8) . .
I2 Cu1 S1 C41 166.4(6) . .
I4 Cu1 S1 C41 -71.1(6) . .
Cu3 Cu1 S1 C41 -126.8(6) . .
I1 Cu1 S1 C41 40.6(6) . .
Cu2 Cu1 S1 C41 98.0(7) . .
Cu4 Cu1 S1 C41 -16.7(7) . .
C16 C11 S2 C48 94.2(14) . .
C12 C11 S2 C48 -84.5(17) . .
C16 C11 S2 Cu2 -158.9(11) . 1_455
C12 C11 S2 Cu2 22.5(18) . 1_455
C47 C48 S2 C11 -67.0(16) . .
C47 C48 S2 Cu2 173.5(14) . 1_455
C22 C21 S3 C49 121.1(16) . .
C26 C21 S3 C49 -58(2) . .
C22 C21 S3 Cu3 -130.3(15) . .
C26 C21 S3 Cu3 50.3(18) . .
C50 C49 S3 C21 -71.3(17) . .
C50 C49 S3 Cu3 173.8(13) . .
I4 Cu3 S3 C21 46.4(7) . .
I2 Cu3 S3 C21 169.1(7) . .
I3 Cu3 S3 C21 -78.9(7) . .
Cu4 Cu3 S3 C21 -12.9(8) . .
Cu1 Cu3 S3 C21 106.3(8) . .
Cu2 Cu3 S3 C21 -130.2(8) . .
I4 Cu3 S3 C49 162.5(7) . .
I2 Cu3 S3 C49 -74.8(7) . .
I3 Cu3 S3 C49 37.2(7) . .
Cu4 Cu3 S3 C49 103.2(7) . .
Cu1 Cu3 S3 C49 -137.6(7) . .
Cu2 Cu3 S3 C49 -14.1(9) . .
C36 C31 S4 C56 -104(3) . .
C32 C31 S4 C56 81(3) . .
C36 C31 S4 Cu4 4(3) . .
C32 C31 S4 Cu4 -171(2) . .
C55 C56 S4 C31 -72.6(16) 1_455 .
C55 C56 S4 Cu4 174.0(11) 1_455 .
I1 Cu4 S4 C31 65.9(10) . .
I4 Cu4 S4 C31 -178.0(10) . .
Cu2 Cu4 S4 C31 1.6(10) . .
Cu3 Cu4 S4 C31 -119.2(10) . .
I3 Cu4 S4 C31 -56.6(10) . .
Cu1 Cu4 S4 C31 128.8(10) . .
I1 Cu4 S4 C56 177.2(6) . .
I4 Cu4 S4 C56 -66.7(6) . .
Cu2 Cu4 S4 C56 112.9(6) . .
Cu3 Cu4 S4 C56 -7.9(6) . .
I3 Cu4 S4 C56 54.7(6) . .
Cu1 Cu4 S4 C56 -119.8(6) . .
N1 C57 C58 C59 -149(6) . .
