#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:40:07 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301075 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/38/7063818.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_7063818
loop_
_publ_author_name
'Brocha Silalahi, Rhone P.'
'Kuo, Yu-Te'
'Chiu, Tzu-Hao'
'Pillay, Michael N.'
'Liu, C. W.'
_publ_section_title
;
 Chalcogenide-centered Cu11 clusters heteroleptically passivated by
 dichalcogenolates and iodo ligands
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9965
_journal_page_last               9972
_journal_paper_doi               10.1039/D5NJ01571E
_journal_volume                  49
_journal_year                    2025
_chemical_formula_sum            'C88 H178 Cu22 I6 N12 O Se26'
_chemical_formula_weight         5632.65
_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-2019/3
_audit_update_record
;
2025-03-20 deposited with the CCDC.	2025-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                100.9799(11)
_cell_angle_beta                 102.4586(11)
_cell_angle_gamma                91.9866(12)
_cell_formula_units_Z            2
_cell_length_a                   13.6427(7)
_cell_length_b                   24.2123(12)
_cell_length_c                   24.7855(12)
_cell_measurement_reflns_used    9823
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.17
_cell_volume                     7823.5(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46238
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.333
_exptl_absorpt_coefficient_mu    10.190
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.391
_exptl_crystal_description       block
_exptl_crystal_F_000             5276
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_refine_diff_density_max         3.248
_refine_diff_density_min         -2.803
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1478
_refine_ls_number_reflns         27207
_refine_ls_number_restraints     1033
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0730P)²+159.8004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21550
_reflns_number_total             27207
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj01571e2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7063816--7063818.cif.'
_cod_database_code               7063818
_shelx_shelxl_version_number     2019/3
_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_min   0.292
_shelx_estimated_absorpt_t_max   0.461
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3297(7) 0.0585(4) 0.8783(4) 0.028(2) Uani 1 1 d . . . . .
C2 C 0.3804(9) 0.2179(4) 0.7408(6) 0.051(3) Uani 1 1 d D . . . .
C3 C 0.5906(8) 0.0494(4) 0.5775(4) 0.027(2) Uani 1 1 d . . . . .
C4 C 0.8989(7) 0.0088(4) 0.7464(4) 0.028(2) Uani 1 1 d . . . . .
C5 C 0.7037(8) 0.1774(4) 0.9323(4) 0.029(2) Uani 1 1 d . . . . .
C6 C 0.4985(8) -0.1346(4) 0.7103(4) 0.029(2) Uani 1 1 d . . . . .
C7 C 0.3796(16) 0.5039(10) 0.7120(14) 0.096(6) Uani 0.65 1 d D U P A 1
C7B C 0.363(3) 0.5054(11) 0.682(2) 0.096(6) Uani 0.35 1 d D . P A 2
C8 C 0.3252(13) 0.6662(5) 0.9266(7) 0.068(4) Uani 1 1 d . . . . .
C9 C -0.0814(9) 0.7234(5) 0.7973(5) 0.039(3) Uani 1 1 d . . . . .
C10 C -0.0653(13) 0.5277(6) 0.9144(6) 0.062(3) Uani 1 1 d . U . . .
C11 C -0.0204(12) 0.3684(6) 0.7035(6) 0.058(3) Uani 1 1 d . U . . .
C12 C -0.0322(9) 0.5686(8) 0.5803(7) 0.059(5) Uani 0.65 1 d D . P B 1
C12B C 0.0240(14) 0.5553(19) 0.5819(12) 0.059(5) Uani 0.35 1 d D . P C 2
C13 C 0.3093(8) 0.0328(5) 0.9666(5) 0.036(2) Uani 1 1 d . . . . .
H13A H 0.315791 -0.006858 0.949341 0.043 Uiso 1 1 calc R U . . .
H13B H 0.252471 0.033262 0.985638 0.043 Uiso 1 1 calc R U . . .
C14 C 0.4040(9) 0.0553(6) 1.0096(5) 0.045(3) Uani 1 1 d . . . . .
H14A H 0.459931 0.056682 0.990082 0.054 Uiso 1 1 calc R U . . .
H14B H 0.419947 0.028710 1.035511 0.054 Uiso 1 1 calc R U . . .
C15 C 0.3989(12) 0.1129(7) 1.0438(6) 0.064(4) Uani 1 1 d . . . . .
H15A H 0.388534 0.140198 1.018935 0.095 Uiso 1 1 calc R U . . .
H15B H 0.462002 0.123929 1.072265 0.095 Uiso 1 1 calc R U . . .
H15C H 0.342679 0.112288 1.062605 0.095 Uiso 1 1 calc R U . . .
C16 C 0.2114(9) 0.1078(6) 0.9276(5) 0.046(3) Uani 1 1 d . . . . .
H16A H 0.234156 0.142587 0.916825 0.055 Uiso 1 1 calc R U . . .
H16B H 0.207886 0.117667 0.967781 0.055 Uiso 1 1 calc R U . . .
C17 C 0.1072(10) 0.0871(7) 0.8920(6) 0.062(4) Uani 1 1 d . . . . .
H17A H 0.062967 0.118508 0.895802 0.074 Uiso 1 1 calc R U . . .
H17B H 0.111489 0.077517 0.851998 0.074 Uiso 1 1 calc R U . . .
C18 C 0.0587(11) 0.0372(9) 0.9060(8) 0.084(5) Uani 1 1 d . . . . .
H18A H 0.099279 0.004953 0.900108 0.126 Uiso 1 1 calc R U . . .
H18B H -0.008924 0.027927 0.881586 0.126 Uiso 1 1 calc R U . . .
H18C H 0.053720 0.045985 0.945560 0.126 Uiso 1 1 calc R U . . .
C19 C 0.3098(17) 0.3022(7) 0.7885(7) 0.099(5) Uani 1 1 d D U . . .
H19A H 0.276222 0.334368 0.775209 0.119 Uiso 1 1 calc R U . . .
H19B H 0.380709 0.315816 0.806720 0.119 Uiso 1 1 calc R U . . .
C20 C 0.2585(17) 0.2859(9) 0.8343(8) 0.103(6) Uani 1 1 d D U . . .
H20A H 0.187083 0.274636 0.815347 0.124 Uiso 1 1 calc R U . . .
H20B H 0.288453 0.251307 0.843673 0.124 Uiso 1 1 calc R U . . .
C21 C 0.258(3) 0.3248(14) 0.8911(10) 0.178(12) Uani 1 1 d D U . . .
H21A H 0.220600 0.304907 0.912442 0.267 Uiso 1 1 calc R U . . .
H21B H 0.326834 0.335326 0.912800 0.267 Uiso 1 1 calc R U . . .
H21C H 0.224455 0.358888 0.884192 0.267 Uiso 1 1 calc R U . . .
C22 C 0.2204(11) 0.2543(8) 0.6944(6) 0.082(4) Uani 1 1 d D U . . .
H22A H 0.171011 0.280334 0.706134 0.099 Uiso 1 1 calc R U . . .
H22B H 0.188254 0.215313 0.683776 0.099 Uiso 1 1 calc R U . . .
C23 C 0.2571(15) 0.2705(10) 0.6451(8) 0.112(6) Uani 1 1 d D U . . .
H23A H 0.302419 0.243199 0.630652 0.134 Uiso 1 1 calc R U . . .
H23B H 0.291090 0.309012 0.655082 0.134 Uiso 1 1 calc R U . . .
C24 C 0.1535(18) 0.2669(13) 0.6025(11) 0.147(9) Uani 1 1 d D U . . .
H24A H 0.099266 0.258563 0.620708 0.220 Uiso 1 1 calc R U . . .
H24B H 0.151684 0.236923 0.569501 0.220 Uiso 1 1 calc R U . . .
H24C H 0.144338 0.303061 0.590471 0.220 Uiso 1 1 calc R U . . .
C25 C 0.5181(11) 0.1029(5) 0.5055(5) 0.047(3) Uani 1 1 d . . . . .
H25A H 0.456634 0.076902 0.497025 0.057 Uiso 1 1 calc R U . . .
H25B H 0.534812 0.105951 0.469235 0.057 Uiso 1 1 calc R U . . .
C26 C 0.4962(12) 0.1604(5) 0.5345(6) 0.054(3) Uani 1 1 d . . . . .
H26A H 0.480182 0.157659 0.571017 0.065 Uiso 1 1 calc R U . . .
H26B H 0.556993 0.186782 0.542317 0.065 Uiso 1 1 calc R U . . .
C27 C 0.4100(14) 0.1835(8) 0.4993(7) 0.080(5) Uani 1 1 d . . . . .
H27A H 0.427627 0.188971 0.464286 0.120 Uiso 1 1 calc R U . . .
H27B H 0.395835 0.219721 0.520341 0.120 Uiso 1 1 calc R U . . .
H27C H 0.350289 0.156848 0.490291 0.120 Uiso 1 1 calc R U . . .
C28 C 0.6949(11) 0.0801(7) 0.5184(8) 0.087(4) Uani 1 1 d D U . . .
H28A H 0.677221 0.077005 0.477024 0.104 Uiso 1 1 calc R U . . .
H28B H 0.733163 0.047524 0.526525 0.104 Uiso 1 1 calc R U . . .
C29 C 0.7604(15) 0.1344(9) 0.5458(10) 0.111(6) Uani 1 1 d D U . . .
H29A H 0.782887 0.137755 0.587079 0.133 Uiso 1 1 calc R U . . .
H29B H 0.724754 0.167914 0.537938 0.133 Uiso 1 1 calc R U . . .
C30 C 0.8502(19) 0.1267(14) 0.5163(14) 0.168(11) Uani 1 1 d D U . . .
H30A H 0.898879 0.159715 0.530709 0.252 Uiso 1 1 calc R U . . .
H30B H 0.882992 0.092772 0.524192 0.252 Uiso 1 1 calc R U . . .
H30C H 0.825383 0.122659 0.475494 0.252 Uiso 1 1 calc R U . . .
C31 C 1.0167(8) -0.0560(5) 0.7114(5) 0.039(2) Uani 1 1 d . . . . .
H31A H 1.053669 -0.054829 0.681318 0.046 Uiso 1 1 calc R U . . .
H31B H 0.957369 -0.083593 0.695459 0.046 Uiso 1 1 calc R U . . .
C32 C 1.0849(9) -0.0757(4) 0.7603(5) 0.044(3) Uani 1 1 d D . . . .
H32A H 1.049078 -0.076339 0.790907 0.053 Uiso 1 1 calc R U . . .
H32B H 1.145900 -0.049278 0.775469 0.053 Uiso 1 1 calc R U . . .
C33 C 1.1151(12) -0.1349(5) 0.7394(7) 0.067(4) Uani 1 1 d D . . . .
H33A H 1.054515 -0.160975 0.724679 0.100 Uiso 1 1 calc R U . . .
H33B H 1.158812 -0.147672 0.770795 0.100 Uiso 1 1 calc R U . . .
H33C H 1.151240 -0.133983 0.709422 0.100 Uiso 1 1 calc R U . . .
C34 C 1.0507(9) 0.0477(5) 0.7243(5) 0.042(3) Uani 1 1 d . . . . .
H34A H 1.120458 0.036392 0.727557 0.050 Uiso 1 1 calc R U . . .
H34B H 1.050817 0.080669 0.754877 0.050 Uiso 1 1 calc R U . . .
C35 C 1.0103(11) 0.0631(6) 0.6655(7) 0.062(4) Uani 1 1 d D . . . .
H35A H 1.022725 0.033001 0.635116 0.074 Uiso 1 1 calc R U . . .
H35B H 0.936839 0.066782 0.659157 0.074 Uiso 1 1 calc R U . . .
C36 C 1.0651(17) 0.1190(7) 0.6646(11) 0.109(7) Uani 1 1 d D . . . .
H36A H 1.057384 0.123582 0.625543 0.163 Uiso 1 1 calc R U . . .
H36B H 1.136804 0.118951 0.682041 0.163 Uiso 1 1 calc R U . . .
H36C H 1.036349 0.150236 0.685816 0.163 Uiso 1 1 calc R U . . .
C37 C 0.8639(9) 0.2265(5) 0.9868(5) 0.044(3) Uani 1 1 d . . . . .
H37A H 0.880752 0.255204 1.022333 0.053 Uiso 1 1 calc R U . . .
H37B H 0.860098 0.246320 0.955106 0.053 Uiso 1 1 calc R U . . .
C38 C 0.9446(9) 0.1878(6) 0.9865(7) 0.058(3) Uani 1 1 d D . . . .
H38A H 0.926541 0.157378 0.952384 0.070 Uiso 1 1 calc R U . . .
H38B H 0.953391 0.170304 1.020082 0.070 Uiso 1 1 calc R U . . .
C39 C 1.0437(10) 0.2211(8) 0.9872(7) 0.076(5) Uani 1 1 d D . . . .
H39A H 1.038265 0.233000 0.951076 0.114 Uiso 1 1 calc R U . . .
H39B H 1.099626 0.196968 0.992975 0.114 Uiso 1 1 calc R U . . .
H39C H 1.055947 0.254432 1.017884 0.114 Uiso 1 1 calc R U . . .
C40 C 0.7364(10) 0.1954(5) 1.0358(5) 0.044(3) Uani 1 1 d . . . . .
H40A H 0.663199 0.199680 1.030645 0.053 Uiso 1 1 calc R U . . .
H40B H 0.771891 0.227884 1.064918 0.053 Uiso 1 1 calc R U . . .
C41 C 0.7592(11) 0.1416(6) 1.0573(6) 0.055(3) Uani 1 1 d . . . . .
H41A H 0.832593 0.137530 1.064101 0.066 Uiso 1 1 calc R U . . .
H41B H 0.724575 0.108718 1.028525 0.066 Uiso 1 1 calc R U . . .
C42 C 0.7243(15) 0.1430(7) 1.1121(6) 0.078(5) Uani 1 1 d . . . . .
H42A H 0.751956 0.178028 1.138977 0.117 Uiso 1 1 calc R U . . .
H42B H 0.747914 0.110603 1.128300 0.117 Uiso 1 1 calc R U . . .
H42C H 0.650565 0.141131 1.104196 0.117 Uiso 1 1 calc R U . . .
C43 C 0.3916(13) -0.1986(6) 0.7417(6) 0.074(4) Uani 1 1 d D U . . .
H43A H 0.318354 -0.194102 0.733890 0.089 Uiso 1 1 calc R U . . .
H43B H 0.422300 -0.173660 0.778555 0.089 Uiso 1 1 calc R U . . .
C44 C 0.4076(17) -0.2594(8) 0.7470(12) 0.130(7) Uani 1 1 d D U . . .
H44A H 0.389213 -0.285572 0.709848 0.156 Uiso 1 1 calc R U . . .
H44B H 0.368854 -0.271786 0.772719 0.156 Uiso 1 1 calc R U . . .
C45 C 0.5212(17) -0.2549(13) 0.7721(13) 0.150(9) Uani 1 1 d D U . . .
H45A H 0.533742 -0.265769 0.808926 0.225 Uiso 1 1 calc R U . . .
H45B H 0.548637 -0.215922 0.776608 0.225 Uiso 1 1 calc R U . . .
H45C H 0.553846 -0.280098 0.746680 0.225 Uiso 1 1 calc R U . . .
C46 C 0.3962(12) -0.2125(6) 0.6411(5) 0.074(4) Uani 1 1 d D . . . .
H46A H 0.386425 -0.252872 0.642453 0.088 Uiso 1 1 calc R U . . .
H46B H 0.447438 -0.208592 0.618920 0.088 Uiso 1 1 calc R U . . .
C47 C 0.2972(17) -0.1926(11) 0.6124(10) 0.134(8) Uani 1 1 d D U . . .
H47A H 0.305009 -0.152037 0.611298 0.161 Uiso 1 1 calc R U . . .
H47B H 0.243624 -0.198543 0.632492 0.161 Uiso 1 1 calc R U . . .
C48 C 0.272(2) -0.2291(13) 0.5523(11) 0.183(12) Uani 1 1 d D U . . .
H48A H 0.208716 -0.218722 0.530949 0.275 Uiso 1 1 calc R U . . .
H48B H 0.326351 -0.222837 0.533358 0.275 Uiso 1 1 calc R U . . .
H48C H 0.265368 -0.269039 0.554413 0.275 Uiso 1 1 calc R U . . .
C49 C 0.492(3) 0.4332(11) 0.7454(16) 0.108(7) Uani 0.65 1 d D U P A 1
H49A H 0.475589 0.412268 0.705783 0.130 Uiso 0.65 1 calc R U P A 1
H49B H 0.431358 0.425365 0.759428 0.130 Uiso 0.65 1 calc R U P A 1
C50 C 0.560(2) 0.3919(12) 0.7719(14) 0.108(7) Uani 0.65 1 d D U P A 1
H50A H 0.555734 0.392842 0.811444 0.129 Uiso 0.65 1 calc R U P A 1
H50B H 0.630765 0.399073 0.770180 0.129 Uiso 0.65 1 calc R U P A 1
C51 C 0.511(4) 0.3360(14) 0.7326(17) 0.140(14) Uani 0.65 1 d D . P A 1
H51A H 0.547491 0.304567 0.744518 0.210 Uiso 0.65 1 calc R U P A 1
H51B H 0.440670 0.330920 0.734577 0.210 Uiso 0.65 1 calc R U P A 1
H51C H 0.514905 0.337085 0.693752 0.210 Uiso 0.65 1 calc R U P A 1
C52 C 0.550(2) 0.5355(12) 0.7505(12) 0.104(6) Uani 0.65 1 d D U P A 1
H52A H 0.527027 0.563493 0.727061 0.125 Uiso 0.65 1 calc R U P A 1
H52B H 0.612224 0.521373 0.740705 0.125 Uiso 0.65 1 calc R U P A 1
C53 C 0.575(3) 0.5657(14) 0.8131(11) 0.118(7) Uani 0.65 1 d D . P A 1
H53A H 0.616634 0.601502 0.819367 0.141 Uiso 0.65 1 calc R U P A 1
H53B H 0.513033 0.573162 0.827326 0.141 Uiso 0.65 1 calc R U P A 1
C54 C 0.634(3) 0.5213(16) 0.8405(14) 0.155(11) Uani 0.65 1 d D U P A 1
H54A H 0.654973 0.535236 0.881365 0.233 Uiso 0.65 1 calc R U P A 1
H54B H 0.590800 0.486114 0.832714 0.233 Uiso 0.65 1 calc R U P A 1
H54C H 0.693385 0.514176 0.824834 0.233 Uiso 0.65 1 calc R U P A 1
C49B C 0.467(4) 0.4339(14) 0.643(2) 0.108(7) Uani 0.35 1 d D . P A 2
H49C H 0.517963 0.433157 0.619556 0.130 Uiso 0.35 1 calc R U P A 2
H49D H 0.405327 0.413170 0.617924 0.130 Uiso 0.35 1 calc R U P A 2
C50B C 0.506(5) 0.397(2) 0.687(3) 0.108(7) Uani 0.35 1 d D . P A 2
H50C H 0.577571 0.411730 0.696134 0.129 Uiso 0.35 1 calc R U P A 2
H50D H 0.479205 0.418880 0.718010 0.129 Uiso 0.35 1 calc R U P A 2
C51B C 0.521(4) 0.343(3) 0.710(3) 0.140(14) Uani 0.35 1 d D . P A 2
H51D H 0.561357 0.352321 0.749317 0.210 Uiso 0.35 1 calc R U P A 2
H51E H 0.455861 0.324553 0.709634 0.210 Uiso 0.35 1 calc R U P A 2
H51F H 0.557071 0.317197 0.687125 0.210 Uiso 0.35 1 calc R U P A 2
C52B C 0.512(3) 0.5349(18) 0.651(2) 0.104(6) Uani 0.35 1 d D . P A 2
H52C H 0.575823 0.517498 0.647803 0.125 Uiso 0.35 1 calc R U P A 2
H52D H 0.527172 0.561606 0.688130 0.125 Uiso 0.35 1 calc R U P A 2
C53B C 0.492(5) 0.571(3) 0.606(2) 0.118(7) Uani 0.35 1 d D . P A 2
H53C H 0.435900 0.595713 0.609531 0.141 Uiso 0.35 1 calc R U P A 2
H53D H 0.482177 0.549292 0.567232 0.141 Uiso 0.35 1 calc R U P A 2
C54B C 0.596(5) 0.604(4) 0.628(4) 0.155(11) Uani 0.35 1 d D . P A 2
H54D H 0.603303 0.632034 0.605036 0.233 Uiso 0.35 1 calc R U P A 2
H54E H 0.603347 0.623346 0.667452 0.233 Uiso 0.35 1 calc R U P A 2
H54F H 0.648868 0.577684 0.625846 0.233 Uiso 0.35 1 calc R U P A 2
C55 C 0.4979(17) 0.7211(10) 0.9570(12) 0.138(7) Uani 1 1 d D U . . .
H55A H 0.532140 0.746463 0.992968 0.165 Uiso 1 1 calc R U . . .
H55B H 0.471891 0.744503 0.929198 0.165 Uiso 1 1 calc R U . . .
C56 C 0.571(2) 0.6808(11) 0.9352(15) 0.164(9) Uani 1 1 d D U . . .
H56A H 0.543468 0.659194 0.896378 0.196 Uiso 1 1 calc R U . . .
H56B H 0.595356 0.654811 0.960692 0.196 Uiso 1 1 calc R U . . .
C57 C 0.653(2) 0.7277(14) 0.9375(17) 0.192(12) Uani 1 1 d D U . . .
H57A H 0.624071 0.764440 0.942328 0.288 Uiso 1 1 calc R U . . .
H57B H 0.676263 0.720851 0.902344 0.288 Uiso 1 1 calc R U . . .
H57C H 0.709506 0.727725 0.969416 0.288 Uiso 1 1 calc R U . . .
C58 C 0.4196(18) 0.6786(7) 1.0244(7) 0.109(6) Uani 1 1 d D . . . .
H58A H 0.353195 0.684547 1.033662 0.130 Uiso 1 1 calc R U . . .
H58B H 0.469275 0.707775 1.050581 0.130 Uiso 1 1 calc R U . . .
C59 C 0.450(2) 0.6198(8) 1.0332(8) 0.151(12) Uani 1 1 d D . . . .
H59A H 0.517957 0.613998 1.025739 0.181 Uiso 1 1 calc R U . . .
H59B H 0.401762 0.590203 1.006831 0.181 Uiso 1 1 calc R U . . .
C60 C 0.451(3) 0.6158(12) 1.0947(8) 0.188(16) Uani 1 1 d D . . . .
H60A H 0.513636 0.634884 1.119571 0.282 Uiso 1 1 calc R U . . .
H60B H 0.446518 0.576082 1.097612 0.282 Uiso 1 1 calc R U . . .
H60C H 0.393401 0.634039 1.105830 0.282 Uiso 1 1 calc R U . . .
C61 C -0.2078(10) 0.7736(6) 0.7421(6) 0.050(3) Uani 1 1 d . . . . .
H61A H -0.241608 0.808149 0.752895 0.060 Uiso 1 1 calc R U . . .
H61B H -0.256058 0.740539 0.737243 0.060 Uiso 1 1 calc R U . . .
C62 C -0.1761(11) 0.7742(6) 0.6861(6) 0.056(3) Uani 1 1 d . . . . .
H62A H -0.131388 0.808577 0.690503 0.068 Uiso 1 1 calc R U . . .
H62B H -0.137681 0.741015 0.677074 0.068 Uiso 1 1 calc R U . . .
C63 C -0.2658(15) 0.7729(8) 0.6384(7) 0.089(6) Uani 1 1 d . . . . .
H63A H -0.313304 0.740798 0.636236 0.133 Uiso 1 1 calc R U . . .
H63B H -0.243715 0.768934 0.602814 0.133 Uiso 1 1 calc R U . . .
H63C H -0.298906 0.808027 0.644859 0.133 Uiso 1 1 calc R U . . .
C64 C -0.0723(10) 0.8269(5) 0.8205(5) 0.046(3) Uani 1 1 d . . . . .
H64A H -0.085022 0.855423 0.796474 0.055 Uiso 1 1 calc R U . . .
H64B H 0.001494 0.825518 0.832498 0.055 Uiso 1 1 calc R U . . .
C65 C -0.1159(13) 0.8447(7) 0.8727(6) 0.068(4) Uani 1 1 d . . . . .
H65A H -0.189708 0.846014 0.860618 0.082 Uiso 1 1 calc R U . . .
H65B H -0.103243 0.816114 0.896622 0.082 Uiso 1 1 calc R U . . .
C66 C -0.0703(15) 0.9016(7) 0.9069(8) 0.098(7) Uani 1 1 d . . . . .
H66A H 0.003327 0.902029 0.914744 0.146 Uiso 1 1 calc R U . . .
H66B H -0.092142 0.908886 0.942623 0.146 Uiso 1 1 calc R U . . .
H66C H -0.092330 0.930935 0.885699 0.146 Uiso 1 1 calc R U . . .
C67 C -0.1352(16) 0.4442(5) 0.9391(6) 0.088(4) Uani 1 1 d D U . . .
H67A H -0.176569 0.438340 0.966129 0.106 Uiso 1 1 calc R U . . .
H67B H -0.064875 0.437476 0.955448 0.106 Uiso 1 1 calc R U . . .
C68 C -0.1744(18) 0.4019(6) 0.8829(7) 0.102(5) Uani 1 1 d D U . . .
H68A H -0.245488 0.407655 0.867151 0.122 Uiso 1 1 calc R U . . .
H68B H -0.134365 0.408344 0.855488 0.122 Uiso 1 1 calc R U . . .
C69 C -0.1662(19) 0.3413(7) 0.8925(10) 0.121(7) Uani 1 1 d D U . . .
H69A H -0.096025 0.336001 0.909015 0.181 Uiso 1 1 calc R U . . .
H69B H -0.188973 0.314669 0.856375 0.181 Uiso 1 1 calc R U . . .
H69C H -0.208517 0.334462 0.918291 0.181 Uiso 1 1 calc R U . . .
C70 C -0.216(2) 0.5337(16) 0.9565(18) 0.097(5) Uani 0.5 1 d D U P D 1
H70A H -0.234724 0.555329 0.926223 0.116 Uiso 0.5 1 calc R U P D 1
H70B H -0.165535 0.560052 0.985739 0.116 Uiso 0.5 1 calc R U P D 1
C71 C -0.306(2) 0.550(2) 0.9837(13) 0.117(8) Uani 0.5 1 d D U P D 1
H71A H -0.312591 0.527251 1.012470 0.141 Uiso 0.5 1 calc R U P D 1
H71B H -0.302394 0.590358 1.000219 0.141 Uiso 0.5 1 calc R U P D 1
C72 C -0.390(2) 0.532(3) 0.930(2) 0.159(11) Uani 0.5 1 d D U P D 1
H72A H -0.455379 0.539457 0.938750 0.238 Uiso 0.5 1 calc R U P D 1
H72B H -0.378917 0.554299 0.901909 0.238 Uiso 0.5 1 calc R U P D 1
H72C H -0.388986 0.491983 0.914008 0.238 Uiso 0.5 1 calc R U P D 1
C70B C -0.2387(16) 0.5172(18) 0.9206(15) 0.097(5) Uani 0.5 1 d D . P D 2
H70C H -0.288105 0.483910 0.905810 0.116 Uiso 0.5 1 calc R U P D 2
H70D H -0.251278 0.544995 0.895797 0.116 Uiso 0.5 1 calc R U P D 2
C71B C -0.233(4) 0.543(2) 0.9829(16) 0.117(8) Uani 0.5 1 d D . P D 2
H71C H -0.193735 0.517340 1.004164 0.141 Uiso 0.5 1 calc R U P D 2
H71D H -0.302751 0.537840 0.987649 0.141 Uiso 0.5 1 calc R U P D 2
C72B C -0.194(5) 0.603(2) 1.017(3) 0.159(11) Uani 0.5 1 d D . P D 2
H72D H -0.201118 0.605748 1.056301 0.238 Uiso 0.5 1 calc R U P D 2
H72E H -0.123121 0.610124 1.017165 0.238 Uiso 0.5 1 calc R U P D 2
H72F H -0.233642 0.630907 1.000423 0.238 Uiso 0.5 1 calc R U P D 2
C73 C -0.1633(12) 0.3060(6) 0.6481(7) 0.074(4) Uani 1 1 d D U . . .
H73A H -0.177603 0.264929 0.644362 0.089 Uiso 1 1 calc R U . . .
H73B H -0.136910 0.312115 0.615348 0.089 Uiso 1 1 calc R U . . .
C74 C -0.2599(13) 0.3357(8) 0.6489(8) 0.101(5) Uani 1 1 d D U . . .
H74A H -0.248468 0.376066 0.648107 0.121 Uiso 1 1 calc R U . . .
H74B H -0.283878 0.332764 0.683311 0.121 Uiso 1 1 calc R U . . .
C75 C -0.3373(18) 0.3052(10) 0.5956(9) 0.122(8) Uani 1 1 d D U . . .
H75A H -0.321079 0.266041 0.585332 0.183 Uiso 1 1 calc R U . . .
H75B H -0.335176 0.324490 0.564492 0.183 Uiso 1 1 calc R U . . .
H75C H -0.404925 0.305744 0.603189 0.183 Uiso 1 1 calc R U . . .
C76 C -0.0964(13) 0.3007(6) 0.7472(7) 0.067(4) Uani 1 1 d . U . . .
H76A H -0.167838 0.288032 0.743256 0.081 Uiso 1 1 calc R U . . .
H76B H -0.074615 0.328501 0.783203 0.081 Uiso 1 1 calc R U . . .
C77 C -0.0339(14) 0.2506(6) 0.7498(6) 0.069(4) Uani 1 1 d D U . . .
H77A H 0.034742 0.260721 0.745890 0.082 Uiso 1 1 calc R U . . .
H77B H -0.064725 0.218907 0.718378 0.082 Uiso 1 1 calc R U . . .
C78 C -0.0284(15) 0.2326(8) 0.8063(7) 0.088(5) Uani 1 1 d D U . . .
H78A H -0.007671 0.265545 0.837215 0.132 Uiso 1 1 calc R U . . .
H78B H 0.020755 0.204273 0.810724 0.132 Uiso 1 1 calc R U . . .
H78C H -0.094753 0.216446 0.807268 0.132 Uiso 1 1 calc R U . . .
C79 C 0.0177(17) 0.6112(16) 0.5054(12) 0.106(7) Uani 0.65 1 d D . P B 1
H79A H -0.015244 0.637492 0.482383 0.128 Uiso 0.65 1 calc R U P B 1
H79B H 0.012955 0.574701 0.478561 0.128 Uiso 0.65 1 calc R U P B 1
C80 C 0.1306(19) 0.6313(18) 0.517(2) 0.142(10) Uani 0.65 1 d D . P B 1
H80A H 0.152672 0.637407 0.558958 0.170 Uiso 0.65 1 calc R U P B 1
H80B H 0.129918 0.669522 0.508583 0.170 Uiso 0.65 1 calc R U P B 1
C81 C 0.222(3) 0.607(2) 0.496(2) 0.161(12) Uani 0.65 1 d D U P B 1
H81A H 0.205985 0.566489 0.479332 0.242 Uiso 0.65 1 calc R U P B 1
H81B H 0.280542 0.611205 0.528062 0.242 Uiso 0.65 1 calc R U P B 1
H81C H 0.237548 0.626748 0.467897 0.242 Uiso 0.65 1 calc R U P B 1
C82 C -0.1458(17) 0.6296(13) 0.5310(13) 0.108(7) Uani 0.65 1 d D U P B 1
H82A H -0.133510 0.665550 0.519134 0.129 Uiso 0.65 1 calc R U P B 1
H82B H -0.164989 0.638871 0.567807 0.129 Uiso 0.65 1 calc R U P B 1
C83 C -0.234(2) 0.5941(14) 0.4873(15) 0.118(8) Uani 0.65 1 d D U P B 1
H83A H -0.246319 0.559185 0.500817 0.141 Uiso 0.65 1 calc R U P B 1
H83B H -0.210746 0.582667 0.451837 0.141 Uiso 0.65 1 calc R U P B 1
C84 C -0.336(3) 0.6193(18) 0.4721(17) 0.132(10) Uani 0.65 1 d D U P B 1
H84A H -0.383378 0.591365 0.443829 0.198 Uiso 0.65 1 calc R U P B 1
H84B H -0.362618 0.629450 0.506058 0.198 Uiso 0.65 1 calc R U P B 1
H84C H -0.326831 0.653073 0.456783 0.198 Uiso 0.65 1 calc R U P B 1
C79B C 0.070(4) 0.584(2) 0.504(2) 0.106(7) Uani 0.35 1 d D . P C 2
H79C H 0.045845 0.571635 0.462548 0.128 Uiso 0.35 1 calc R U P C 2
H79D H 0.132056 0.566389 0.517993 0.128 Uiso 0.35 1 calc R U P C 2
C80B C 0.075(5) 0.6486(19) 0.525(4) 0.142(10) Uani 0.35 1 d D . P C 2
H80C H 0.122070 0.649648 0.562091 0.170 Uiso 0.35 1 calc R U P C 2
H80D H 0.119800 0.658625 0.501398 0.170 Uiso 0.35 1 calc R U P C 2
C81B C 0.038(3) 0.708(2) 0.541(4) 0.161(12) Uani 0.35 1 d D U P C 2
H81D H 0.096587 0.735583 0.555357 0.242 Uiso 0.35 1 calc R U P C 2
H81E H -0.003548 0.717373 0.506672 0.242 Uiso 0.35 1 calc R U P C 2
H81F H -0.001211 0.708131 0.569160 0.242 Uiso 0.35 1 calc R U P C 2
C82B C -0.102(3) 0.598(2) 0.520(3) 0.108(7) Uani 0.35 1 d D . P C 2
H82C H -0.146694 0.581213 0.540302 0.129 Uiso 0.35 1 calc R U P C 2
H82D H -0.130405 0.584293 0.478845 0.129 Uiso 0.35 1 calc R U P C 2
C83B C -0.100(4) 0.663(2) 0.534(3) 0.118(8) Uani 0.35 1 d D . P C 2
H83C H -0.051369 0.679655 0.516812 0.141 Uiso 0.35 1 calc R U P C 2
H83D H -0.079662 0.676199 0.575817 0.141 Uiso 0.35 1 calc R U P C 2
C84B C -0.207(5) 0.679(3) 0.512(3) 0.132(10) Uani 0.35 1 d D U P C 2
H84D H -0.208557 0.719809 0.520233 0.198 Uiso 0.35 1 calc R U P C 2
H84E H -0.226446 0.664951 0.470635 0.198 Uiso 0.35 1 calc R U P C 2
H84F H -0.254620 0.661509 0.529392 0.198 Uiso 0.35 1 calc R U P C 2
O1 O 0.1080(19) 0.1109(11) 0.4883(11) 0.184(8) Uani 1 1 d D U . . .
Cu1 Cu 0.56448(10) 0.05788(6) 0.85894(6) 0.0387(3) Uani 1 1 d . . . . .
Cu2 Cu 0.67954(11) -0.02690(6) 0.79173(6) 0.0406(3) Uani 1 1 d . . . . .
Cu3 Cu 0.44192(10) -0.01964(6) 0.77744(6) 0.0354(3) Uani 1 1 d . . . . .
Cu4 Cu 0.39090(11) 0.07921(6) 0.75023(6) 0.0375(3) Uani 1 1 d . . . . .
Cu5 Cu 0.46524(10) 0.15314(6) 0.84776(6) 0.0362(3) Uani 1 1 d . . . . .
Cu6 Cu 0.74482(10) 0.08328(6) 0.82649(6) 0.0359(3) Uani 1 1 d . . . . .
Cu7 Cu 0.65883(10) -0.03160(6) 0.68255(6) 0.0356(3) Uani 1 1 d . . . . .
Cu8 Cu 0.46765(11) -0.01598(7) 0.66027(7) 0.0431(4) Uani 1 1 d . . . . .
Se25 Se 0.56897(7) 0.05131(4) 0.75554(4) 0.0287(2) Uani 1 1 d . . . . .
Cu10 Cu 0.60348(11) 0.15527(6) 0.78743(6) 0.0389(3) Uani 1 1 d . . . . .
Cu11 Cu 0.71261(11) 0.08461(6) 0.70751(6) 0.0425(3) Uani 1 1 d . . . . .
Cu12 Cu 0.50252(10) 0.11124(6) 0.68037(6) 0.0357(3) Uani 1 1 d . . . . .
Cu13 Cu 0.00859(18) 0.47650(7) 0.80205(7) 0.0667(6) Uani 1 1 d . . . . .
Cu14 Cu 0.1643(2) 0.54703(7) 0.87687(11) 0.0874(7) Uani 1 1 d . . . . .
Cu15 Cu 0.1872(2) 0.46855(9) 0.76525(10) 0.0918(8) Uani 1 1 d . . . . .
Cu16 Cu 0.2804(2) 0.57915(8) 0.80119(10) 0.0811(7) Uani 1 1 d . . . . .
Cu17 Cu 0.06576(16) 0.63680(8) 0.87674(8) 0.0670(5) Uani 1 1 d . . . . .
Cu18 Cu -0.08565(19) 0.58201(7) 0.80036(7) 0.0756(7) Uani 1 1 d . . . . .
Cu19 Cu -0.0543(2) 0.50107(8) 0.68864(9) 0.0860(8) Uani 1 1 d . . . . .
Cu20 Cu 0.1125(2) 0.47449(10) 0.66042(11) 0.0955(8) Uani 1 1 d . . . . .
Se26 Se 0.08869(13) 0.55825(5) 0.77112(6) 0.0580(4) Uani 1 1 d . . . . .
Cu22 Cu 0.14918(16) 0.66854(9) 0.80201(8) 0.0669(5) Uani 1 1 d . . . . .
Cu23 Cu 0.1732(2) 0.58532(9) 0.69314(12) 0.1005(9) Uani 1 1 d . . . . .
Cu24 Cu -0.01964(18) 0.61810(7) 0.70898(7) 0.0675(6) Uani 1 1 d . . . . .
I1 I 0.29335(5) -0.02666(3) 0.68697(3) 0.03485(17) Uani 1 1 d . . . . .
I2 I 0.74630(5) 0.01792(3) 0.90058(3) 0.03409(16) Uani 1 1 d . . . . .
I3 I 0.66226(6) 0.18480(3) 0.69391(3) 0.03576(17) Uani 1 1 d . . . . .
I4 I 0.12172(9) 0.69219(3) 0.69939(4) 0.0627(3) Uani 1 1 d . . . . .
I5 I 0.32997(10) 0.49954(4) 0.86224(5) 0.0761(3) Uani 1 1 d . . . . .
I6 I -0.18359(9) 0.48227(4) 0.75194(4) 0.0641(3) Uani 1 1 d . . . . .
N1 N 0.2862(6) 0.0659(4) 0.9215(4) 0.0324(18) Uani 1 1 d . . . . .
N2 N 0.3096(10) 0.2587(6) 0.7395(6) 0.091(4) Uani 1 1 d D U . . .
N3 N 0.6017(8) 0.0783(5) 0.5394(4) 0.048(2) Uani 1 1 d D . . . .
N4 N 0.9825(6) -0.0002(4) 0.7289(4) 0.0316(18) Uani 1 1 d . . . . .
N5 N 0.7655(7) 0.1977(4) 0.9819(4) 0.038(2) Uani 1 1 d . . . . .
N6 N 0.4322(9) -0.1793(4) 0.6987(4) 0.054(3) Uani 1 1 d D . . . .
N7 N 0.4740(16) 0.4890(9) 0.7357(13) 0.111(5) Uani 0.65 1 d D U P A 1
N7B N 0.445(3) 0.4911(13) 0.656(2) 0.111(5) Uani 0.35 1 d D . P A 2
N8 N 0.4139(13) 0.6856(7) 0.9659(6) 0.106(5) Uani 1 1 d D . . . .
N9 N -0.1180(7) 0.7707(4) 0.7871(4) 0.0359(19) Uani 1 1 d . . . . .
N10 N -0.1393(12) 0.5029(5) 0.9308(6) 0.078(3) Uani 1 1 d D U . . .
N11 N -0.0881(11) 0.3282(5) 0.7003(5) 0.067(3) Uani 1 1 d . U . . .
N12 N -0.0542(17) 0.6014(9) 0.5380(8) 0.083(5) Uani 0.65 1 d D . P B 1
N12B N -0.006(3) 0.5786(19) 0.5340(13) 0.083(5) Uani 0.35 1 d D . P C 2
Se1 Se 0.41842(8) 0.00051(4) 0.87126(4) 0.0297(2) Uani 1 1 d . . . . .
Se2 Se 0.30248(7) 0.10598(5) 0.82476(4) 0.0305(2) Uani 1 1 d . . . . .
Se3 Se 0.49032(9) 0.22890(5) 0.80452(5) 0.0376(3) Uani 1 1 d . . . . .
Se4 Se 0.34562(9) 0.14936(5) 0.68944(5) 0.0364(3) Uani 1 1 d . . . . .
Se5 Se 0.46097(7) 0.04053(4) 0.59172(4) 0.0272(2) Uani 1 1 d . . . . .
Se6 Se 0.70378(7) 0.01960(4) 0.61760(4) 0.0292(2) Uani 1 1 d . . . . .
Se7 Se 0.80966(8) -0.05494(4) 0.74321(5) 0.0321(2) Uani 1 1 d . . . . .
Se8 Se 0.87017(7) 0.08295(4) 0.77280(4) 0.0291(2) Uani 1 1 d . . . . .
Se9 Se 0.74622(8) 0.18399(4) 0.86662(4) 0.0311(2) Uani 1 1 d . . . . .
Se10 Se 0.57475(8) 0.14405(5) 0.93149(4) 0.0316(2) Uani 1 1 d . . . . .
Se11 Se 0.55066(8) -0.09886(4) 0.78563(4) 0.0295(2) Uani 1 1 d . . . . .
Se12 Se 0.53395(8) -0.10849(4) 0.64907(4) 0.0304(2) Uani 1 1 d . . . . .
Se13 Se 0.27265(19) 0.44314(7) 0.68773(10) 0.0932(6) Uani 1 1 d D . . . .
Se14 Se 0.35103(18) 0.57911(7) 0.71893(10) 0.0914(7) Uani 1 1 d D . . . .
Se15 Se 0.32192(12) 0.67672(6) 0.85221(7) 0.0610(4) Uani 1 1 d . . . . .
Se16 Se 0.21477(14) 0.63510(5) 0.94604(6) 0.0616(4) Uani 1 1 d . . . . .
Se17 Se 0.04010(10) 0.72630(4) 0.85176(5) 0.0436(3) Uani 1 1 d . . . . .
Se18 Se -0.15075(12) 0.65517(5) 0.75405(5) 0.0549(4) Uani 1 1 d . . . . .
Se19 Se -0.07864(14) 0.60182(6) 0.90166(6) 0.0649(4) Uani 1 1 d . . . . .
Se20 Se 0.04726(19) 0.48812(6) 0.90427(6) 0.0858(7) Uani 1 1 d . . . . .
Se21 Se -0.02358(16) 0.40566(6) 0.64266(6) 0.0699(5) Uani 1 1 d . . . . .
Se22 Se 0.08127(16) 0.38896(5) 0.77059(7) 0.0695(5) Uani 1 1 d . . . . .
Se23 Se -0.12928(19) 0.55966(10) 0.62193(10) 0.0457(6) Uani 0.65 1 d D . P B 1
Se24 Se 0.0914(2) 0.53609(10) 0.59144(10) 0.0546(6) Uani 0.65 1 d D . P B 1
SeC3 Se -0.0794(4) 0.5552(2) 0.6208(2) 0.0457(6) Uani 0.35 1 d D . P C 2
SeC4 Se 0.1523(4) 0.5323(2) 0.6080(2) 0.0546(6) Uani 0.35 1 d D . P C 2
C85 C 0.195(2) 0.0928(16) 0.5214(17) 0.206(12) Uani 1 1 d D U . . .
H85A H 0.228685 0.123612 0.553079 0.247 Uiso 1 1 calc R U . . .
H85B H 0.244111 0.080408 0.498057 0.247 Uiso 1 1 calc R U . . .
C86 C 0.156(3) 0.0435(16) 0.5432(17) 0.202(13) Uani 1 1 d D U . . .
H86A H 0.106436 0.019034 0.512636 0.303 Uiso 1 1 calc R U . . .
H86B H 0.123715 0.058059 0.574266 0.303 Uiso 1 1 calc R U . . .
H86C H 0.211944 0.021769 0.556817 0.303 Uiso 1 1 calc R U . . .
C87 C 0.116(3) 0.1316(18) 0.4393(15) 0.214(12) Uani 1 1 d D U . . .
H87A H 0.107312 0.099639 0.406749 0.257 Uiso 1 1 calc R U . . .
H87B H 0.184044 0.150736 0.445287 0.257 Uiso 1 1 calc R U . . .
C88 C 0.036(3) 0.1735(18) 0.4263(19) 0.233(16) Uani 1 1 d D U . . .
H88A H -0.025177 0.152890 0.401166 0.350 Uiso 1 1 calc R U . . .
H88B H 0.061964 0.201333 0.407836 0.350 Uiso 1 1 calc R U . . .
H88C H 0.020161 0.192786 0.461498 0.350 Uiso 1 1 calc R U . . .
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'
N N 0.0061 0.0033 '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'
Se Se -0.0929 2.2259 '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'
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
N1 C1 Se1 118.7(8) . . ?
N1 C1 Se2 119.7(8) . . ?
Se1 C1 Se2 121.6(5) . . ?
N2 C2 Se4 117.7(9) . . ?
N2 C2 Se3 117.5(9) . . ?
Se4 C2 Se3 123.2(6) . . ?
N3 C3 Se5 118.1(8) . . ?
N3 C3 Se6 119.6(8) . . ?
Se5 C3 Se6 122.2(5) . . ?
N4 C4 Se8 119.6(8) . . ?
N4 C4 Se7 118.3(8) . . ?
Se8 C4 Se7 122.1(5) . . ?
N5 C5 Se9 118.6(8) . . ?
N5 C5 Se10 118.1(8) . . ?
Se9 C5 Se10 123.3(5) . . ?
N6 C6 Se11 119.3(8) . . ?
N6 C6 Se12 118.2(8) . . ?
Se11 C6 Se12 122.5(5) . . ?
N7 C7 Se14 121.1(18) . . ?
N7 C7 Se13 115.9(17) . . ?
Se14 C7 Se13 121.3(11) . . ?
N7B C7B Se14 122(2) . . ?
N7B C7B Se13 117.4(17) . . ?
Se14 C7B Se13 119.6(11) . . ?
N8 C8 Se16 122.1(13) . . ?
N8 C8 Se15 115.6(13) . . ?
Se16 C8 Se15 122.3(8) . . ?
N9 C9 Se18 117.9(9) . . ?
N9 C9 Se17 119.1(8) . . ?
Se18 C9 Se17 122.9(6) . . ?
N10 C10 Se20 119.4(11) . . ?
N10 C10 Se19 118.3(13) . . ?
Se20 C10 Se19 122.4(8) . . ?
N11 C11 Se22 118.3(11) . . ?
N11 C11 Se21 120.8(12) . . ?
Se22 C11 Se21 120.8(7) . . ?
N12 C12 Se24 118.5(10) . . ?
N12 C12 Se23 118.1(10) . . ?
Se24 C12 Se23 123.4(6) . . ?
N12B C12B SeC3 110.8(18) . . ?
N12B C12B SeC4 125.5(19) . . ?
SeC3 C12B SeC4 123.5(9) . . ?
N1 C13 C14 112.7(9) . . ?
C13 C14 C15 114.1(11) . . ?
N1 C16 C17 113.1(11) . . ?
C18 C17 C16 115.8(13) . . ?
N2 C19 C20 117.2(16) . . ?
C21 C20 C19 125(2) . . ?
N2 C22 C23 105.6(14) . . ?
C22 C23 C24 98.9(16) . . ?
N3 C25 C26 113.6(10) . . ?
C27 C26 C25 112.0(12) . . ?
N3 C28 C29 111.6(14) . . ?
C28 C29 C30 101.6(16) . . ?
N4 C31 C32 112.2(9) . . ?
C31 C32 C33 109.4(11) . . ?
N4 C34 C35 107.5(9) . . ?
C36 C35 C34 108.2(14) . . ?
N5 C37 C38 113.0(10) . . ?
C37 C38 C39 109.3(12) . . ?
N5 C40 C41 114.6(11) . . ?
C40 C41 C42 110.4(13) . . ?
N6 C43 C44 115.9(15) . . ?
C43 C44 C45 100.7(18) . . ?
N6 C46 C47 110.7(14) . . ?
C46 C47 C48 104.5(18) . . ?
N7 C49 C50 151(3) . . ?
C49 C50 C51 100(2) . . ?
N7 C52 C53 115(3) . . ?
C54 C53 C52 101(2) . . ?
N7B C49B C50B 125(5) . . ?
C51B C50B C49B 157(6) . . ?
N7B C52B C53B 126(5) . . ?
C52B C53B C54B 93(4) . . ?
N8 C55 C56 107(2) . . ?
C55 C56 C57 95(2) . . ?
N8 C58 C59 112.2(15) . . ?
C58 C59 C60 108.5(17) . . ?
N9 C61 C62 109.9(11) . . ?
C63 C62 C61 111.6(14) . . ?
N9 C64 C65 111.4(11) . . ?
C66 C65 C64 112.0(16) . . ?
N10 C67 C68 111.1(12) . . ?
C69 C68 C67 110.0(14) . . ?
N10 C70 C71 165(4) . . ?
C72 C71 C70 97.4(8) . . ?
N10 C70B C71B 94(3) . . ?
C70B C71B C72B 130(5) . . ?
N11 C73 C74 109.9(13) . . ?
C73 C74 C75 105.9(16) . . ?
N11 C76 C77 113.0(13) . . ?
C76 C77 C78 109.4(14) . . ?
N12 C79 C80 137(3) . . ?
C79 C80 C81 134(4) . . ?
N12 C82 C83 113(2) . . ?
C82 C83 C84 120(3) . . ?
N12B C79B C80B 88(3) . . ?
C81B C80B C79B 159(5) . . ?
N12B C82B C83B 112(4) . . ?
C82B C83B C84B 107(5) . . ?
C87 O1 C85 119(3) . . ?
Se10 Cu1 Se1 102.80(6) . . ?
Se10 Cu1 Se25 127.37(7) . . ?
Se1 Cu1 Se25 112.79(6) . . ?
Se10 Cu1 Cu3 145.94(7) . . ?
Se1 Cu1 Cu3 54.30(5) . . ?
Se25 Cu1 Cu3 59.51(5) . . ?
Se10 Cu1 Cu5 52.96(5) . . ?
Se1 Cu1 Cu5 96.15(6) . . ?
Se25 Cu1 Cu5 84.91(6) . . ?
Cu3 Cu1 Cu5 100.60(6) . . ?
Se10 Cu1 I2 99.02(6) . . ?
Se1 Cu1 I2 112.41(6) . . ?
Se25 Cu1 I2 101.54(5) . . ?
Cu3 Cu1 I2 112.63(6) . . ?
Cu5 Cu1 I2 144.74(6) . . ?
Se10 Cu1 Cu6 96.77(6) . . ?
Se1 Cu1 Cu6 159.06(7) . . ?
Se25 Cu1 Cu6 58.51(5) . . ?
Cu3 Cu1 Cu6 110.83(6) . . ?
Cu5 Cu1 Cu6 101.59(6) . . ?
I2 Cu1 Cu6 56.38(4) . . ?
Se11 Cu2 Se7 115.92(7) . . ?
Se11 Cu2 Se25 100.24(6) . . ?
Se7 Cu2 Se25 116.00(6) . . ?
Se11 Cu2 Cu7 97.80(6) . . ?
Se7 Cu2 Cu7 57.33(5) . . ?
Se25 Cu2 Cu7 67.38(5) . . ?
Se11 Cu2 I2 106.46(6) . . ?
Se7 Cu2 I2 114.20(6) . . ?
Se25 Cu2 I2 102.20(6) . . ?
Cu7 Cu2 I2 155.11(7) . . ?
Se11 Cu2 Cu6 146.93(7) . . ?
Se7 Cu2 Cu6 96.98(6) . . ?
Se25 Cu2 Cu6 59.41(5) . . ?
Cu7 Cu2 Cu6 97.19(6) . . ?
I2 Cu2 Cu6 59.11(4) . . ?
Se1 Cu3 Se11 98.65(6) . . ?
Se1 Cu3 Se25 114.87(6) . . ?
Se11 Cu3 Se25 98.66(6) . . ?
Se1 Cu3 I1 123.40(6) . . ?
Se11 Cu3 I1 119.83(6) . . ?
Se25 Cu3 I1 99.48(5) . . ?
Se1 Cu3 Cu4 97.51(6) . . ?
Se11 Cu3 Cu4 154.99(7) . . ?
Se25 Cu3 Cu4 57.03(5) . . ?
I1 Cu3 Cu4 64.63(5) . . ?
Se1 Cu3 Cu1 58.49(5) . . ?
Se11 Cu3 Cu1 96.43(6) . . ?
Se25 Cu3 Cu1 57.45(5) . . ?
I1 Cu3 Cu1 140.69(6) . . ?
Cu4 Cu3 Cu1 76.09(6) . . ?
Se1 Cu3 Cu8 166.57(7) . . ?
Se11 Cu3 Cu8 92.84(5) . . ?
Se25 Cu3 Cu8 56.03(5) . . ?
I1 Cu3 Cu8 54.58(4) . . ?
Cu4 Cu3 Cu8 69.38(5) . . ?
Cu1 Cu3 Cu8 113.47(6) . . ?
Se2 Cu4 Se4 103.56(6) . . ?
Se2 Cu4 Se25 129.92(7) . . ?
Se4 Cu4 Se25 112.78(6) . . ?
Se2 Cu4 Cu3 95.34(6) . . ?
Se4 Cu4 Cu3 158.19(7) . . ?
Se25 Cu4 Cu3 60.01(5) . . ?
Se2 Cu4 Cu5 54.81(5) . . ?
Se4 Cu4 Cu5 97.44(6) . . ?
Se25 Cu4 Cu5 86.49(6) . . ?
Cu3 Cu4 Cu5 102.36(6) . . ?
Se2 Cu4 Cu12 148.67(7) . . ?
Se4 Cu4 Cu12 54.41(5) . . ?
Se25 Cu4 Cu12 59.20(5) . . ?
Cu3 Cu4 Cu12 111.64(6) . . ?
Cu5 Cu4 Cu12 102.20(6) . . ?
Se2 Cu4 I1 105.24(6) . . ?
Se4 Cu4 I1 106.51(6) . . ?
Se25 Cu4 I1 96.38(5) . . ?
Cu3 Cu4 I1 57.18(4) . . ?
Cu5 Cu4 I1 152.43(6) . . ?
Cu12 Cu4 I1 102.76(5) . . ?
Se10 Cu5 Se3 120.63(7) . . ?
Se10 Cu5 Se2 118.13(7) . . ?
Se3 Cu5 Se2 117.91(7) . . ?
Se10 Cu5 Cu10 96.78(6) . . ?
Se3 Cu5 Cu10 57.93(5) . . ?
Se2 Cu5 Cu10 131.07(7) . . ?
Se10 Cu5 Cu4 132.13(7) . . ?
Se3 Cu5 Cu4 94.83(6) . . ?
Se2 Cu5 Cu4 56.70(5) . . ?
Cu10 Cu5 Cu4 74.58(6) . . ?
Se10 Cu5 Cu1 57.26(5) . . ?
Se3 Cu5 Cu1 133.15(7) . . ?
Se2 Cu5 Cu1 94.83(6) . . ?
Cu10 Cu5 Cu1 75.41(6) . . ?
Cu4 Cu5 Cu1 75.19(6) . . ?
Se8 Cu6 Se9 101.84(6) . . ?
Se8 Cu6 I2 122.43(6) . . ?
Se9 Cu6 I2 113.68(6) . . ?
Se8 Cu6 Se25 108.05(6) . . ?
Se9 Cu6 Se25 107.94(6) . . ?
I2 Cu6 Se25 102.30(5) . . ?
Se8 Cu6 Cu2 97.26(6) . . ?
Se9 Cu6 Cu2 159.77(7) . . ?
I2 Cu6 Cu2 59.61(5) . . ?
Se25 Cu6 Cu2 59.05(5) . . ?
Se8 Cu6 Cu10 106.48(6) . . ?
Se9 Cu6 Cu10 54.64(5) . . ?
I2 Cu6 Cu10 130.89(6) . . ?
Se25 Cu6 Cu10 54.44(5) . . ?
Cu2 Cu6 Cu10 113.30(7) . . ?
Se8 Cu6 Cu1 161.48(7) . . ?
Se9 Cu6 Cu1 92.23(6) . . ?
I2 Cu6 Cu1 60.38(4) . . ?
Se25 Cu6 Cu1 55.45(5) . . ?
Cu2 Cu6 Cu1 67.72(5) . . ?
Cu10 Cu6 Cu1 71.97(5) . . ?
Se8 Cu6 Cu11 53.12(5) . . ?
Se9 Cu6 Cu11 101.03(6) . . ?
I2 Cu6 Cu11 144.44(6) . . ?
Se25 Cu6 Cu11 57.65(5) . . ?
Cu2 Cu6 Cu11 85.11(6) . . ?
Cu10 Cu6 Cu11 64.63(5) . . ?
Cu1 Cu6 Cu11 112.67(6) . . ?
Se6 Cu7 Se12 119.32(7) . . ?
Se6 Cu7 Se7 109.77(6) . . ?
Se12 Cu7 Se7 112.86(6) . . ?
Se6 Cu7 Cu8 96.73(6) . . ?
Se12 Cu7 Cu8 58.32(5) . . ?
Se7 Cu7 Cu8 151.81(7) . . ?
Se6 Cu7 Cu2 141.73(7) . . ?
Se12 Cu7 Cu2 98.17(6) . . ?
Se7 Cu7 Cu2 56.33(5) . . ?
Cu8 Cu7 Cu2 96.76(7) . . ?
Se6 Cu7 Cu11 55.75(5) . . ?
Se12 Cu7 Cu11 150.15(7) . . ?
Se7 Cu7 Cu11 94.97(6) . . ?
Cu8 Cu7 Cu11 92.04(6) . . ?
Cu2 Cu7 Cu11 88.12(6) . . ?
Se6 Cu7 Se25 103.68(6) . . ?
Se12 Cu7 Se25 104.22(6) . . ?
Se7 Cu7 Se25 105.45(6) . . ?
Cu8 Cu7 Se25 57.34(5) . . ?
Cu2 Cu7 Se25 56.19(5) . . ?
Cu11 Cu7 Se25 55.74(5) . . ?
Se5 Cu8 Se12 122.02(7) . . ?
Se5 Cu8 Cu7 100.46(6) . . ?
Se12 Cu8 Cu7 56.13(5) . . ?
Se5 Cu8 I1 111.43(6) . . ?
Se12 Cu8 I1 107.67(6) . . ?
Cu7 Cu8 I1 147.66(7) . . ?
Se5 Cu8 Se25 103.79(7) . . ?
Se12 Cu8 Se25 110.59(6) . . ?
Cu7 Cu8 Se25 67.39(5) . . ?
I1 Cu8 Se25 98.85(6) . . ?
Se5 Cu8 Cu3 145.27(7) . . ?
Se12 Cu8 Cu3 92.37(5) . . ?
Cu7 Cu8 Cu3 94.74(6) . . ?
I1 Cu8 Cu3 55.61(4) . . ?
Se25 Cu8 Cu3 54.22(4) . . ?
Se5 Cu8 Cu12 52.48(5) . . ?
Se12 Cu8 Cu12 149.63(7) . . ?
Cu7 Cu8 Cu12 93.97(6) . . ?
I1 Cu8 Cu12 101.01(6) . . ?
Se25 Cu8 Cu12 54.00(5) . . ?
Cu3 Cu8 Cu12 95.71(6) . . ?
Cu10 Se25 Cu4 80.45(6) . . ?
Cu10 Se25 Cu1 81.86(5) . . ?
Cu4 Se25 Cu1 81.53(5) . . ?
Cu10 Se25 Cu12 64.13(5) . . ?
Cu4 Se25 Cu12 64.40(5) . . ?
Cu1 Se25 Cu12 134.44(6) . . ?
Cu10 Se25 Cu3 131.44(6) . . ?
Cu4 Se25 Cu3 62.95(5) . . ?
Cu1 Se25 Cu3 63.04(5) . . ?
Cu12 Se25 Cu3 118.56(6) . . ?
Cu10 Se25 Cu2 127.03(6) . . ?
Cu4 Se25 Cu2 137.54(6) . . ?
Cu1 Se25 Cu2 72.96(5) . . ?
Cu12 Se25 Cu2 152.07(6) . . ?
Cu3 Se25 Cu2 75.24(5) . . ?
Cu10 Se25 Cu6 65.74(5) . . ?
Cu4 Se25 Cu6 135.30(6) . . ?
Cu1 Se25 Cu6 66.04(5) . . ?
Cu12 Se25 Cu6 118.91(6) . . ?
Cu3 Se25 Cu6 120.25(6) . . ?
Cu2 Se25 Cu6 61.54(5) . . ?
Cu10 Se25 Cu8 134.16(6) . . ?
Cu4 Se25 Cu8 77.58(5) . . ?
Cu1 Se25 Cu8 132.79(6) . . ?
Cu12 Se25 Cu8 70.12(5) . . ?
Cu3 Se25 Cu8 69.75(5) . . ?
Cu2 Se25 Cu8 95.40(5) . . ?
Cu6 Se25 Cu8 147.12(6) . . ?
Cu10 Se25 Cu11 71.95(5) . . ?
Cu4 Se25 Cu11 130.93(6) . . ?
Cu1 Se25 Cu11 131.29(6) . . ?
Cu12 Se25 Cu11 67.17(5) . . ?
Cu3 Se25 Cu11 156.59(6) . . ?
Cu2 Se25 Cu11 90.90(5) . . ?
Cu6 Se25 Cu11 65.88(5) . . ?
Cu8 Se25 Cu11 93.42(5) . . ?
Cu10 Se25 Cu7 131.70(6) . . ?
Cu4 Se25 Cu7 132.85(6) . . ?
Cu1 Se25 Cu7 129.13(6) . . ?
Cu12 Se25 Cu7 96.42(5) . . ?
Cu3 Se25 Cu7 96.86(5) . . ?
Cu2 Se25 Cu7 56.43(4) . . ?
Cu6 Se25 Cu7 91.85(5) . . ?
Cu8 Se25 Cu7 55.27(4) . . ?
Cu11 Se25 Cu7 59.77(4) . . ?
Se9 Cu10 Se3 102.39(6) . . ?
Se9 Cu10 Se25 114.12(7) . . ?
Se3 Cu10 Se25 130.73(7) . . ?
Se9 Cu10 Cu5 96.55(6) . . ?
Se3 Cu10 Cu5 54.67(5) . . ?
Se25 Cu10 Cu5 88.18(6) . . ?
Se9 Cu10 Cu12 158.10(7) . . ?
Se3 Cu10 Cu12 95.58(6) . . ?
Se25 Cu10 Cu12 60.08(5) . . ?
Cu5 Cu10 Cu12 104.07(6) . . ?
Se9 Cu10 Cu6 55.59(5) . . ?
Se3 Cu10 Cu6 150.93(7) . . ?
Se25 Cu10 Cu6 59.82(5) . . ?
Cu5 Cu10 Cu6 105.16(6) . . ?
Cu12 Cu10 Cu6 110.76(6) . . ?
Se9 Cu10 I3 106.05(6) . . ?
Se3 Cu10 I3 99.00(6) . . ?
Se25 Cu10 I3 101.26(5) . . ?
Cu5 Cu10 I3 148.95(7) . . ?
Cu12 Cu10 I3 58.23(4) . . ?
Cu6 Cu10 I3 105.14(6) . . ?
Se9 Cu10 Cu11 97.78(6) . . ?
Se3 Cu10 Cu11 149.27(7) . . ?
Se25 Cu10 Cu11 56.95(5) . . ?
Cu5 Cu10 Cu11 145.13(7) . . ?
Cu12 Cu10 Cu11 60.87(5) . . ?
Cu6 Cu10 Cu11 59.38(5) . . ?
I3 Cu10 Cu11 52.75(4) . . ?
Se8 Cu11 Se6 111.35(7) . . ?
Se8 Cu11 I3 115.09(6) . . ?
Se6 Cu11 I3 112.31(6) . . ?
Se8 Cu11 Se25 106.31(6) . . ?
Se6 Cu11 Se25 109.19(6) . . ?
I3 Cu11 Se25 101.85(6) . . ?
Se8 Cu11 Cu7 97.27(6) . . ?
Se6 Cu11 Cu7 53.30(5) . . ?
I3 Cu11 Cu7 147.55(6) . . ?
Se25 Cu11 Cu7 64.49(5) . . ?
Se8 Cu11 Cu6 52.48(5) . . ?
Se6 Cu11 Cu6 139.58(7) . . ?
I3 Cu11 Cu6 107.81(6) . . ?
Se25 Cu11 Cu6 56.46(5) . . ?
Cu7 Cu11 Cu6 89.38(6) . . ?
Se8 Cu11 Cu12 152.33(8) . . ?
Se6 Cu11 Cu12 95.20(6) . . ?
I3 Cu11 Cu12 57.81(4) . . ?
Se25 Cu11 Cu12 55.24(5) . . ?
Cu7 Cu11 Cu12 92.32(6) . . ?
Cu6 Cu11 Cu12 101.98(6) . . ?
Se8 Cu11 Cu10 98.70(6) . . ?
Se6 Cu11 Cu10 148.60(7) . . ?
I3 Cu11 Cu10 59.23(4) . . ?
Se25 Cu11 Cu10 51.10(5) . . ?
Cu7 Cu11 Cu10 115.58(7) . . ?
Cu6 Cu11 Cu10 55.99(5) . . ?
Cu12 Cu11 Cu10 53.94(5) . . ?
Se4 Cu12 Se5 104.71(6) . . ?
Se4 Cu12 Se25 113.06(6) . . ?
Se5 Cu12 Se25 103.00(6) . . ?
Se4 Cu12 I3 117.43(6) . . ?
Se5 Cu12 I3 116.32(6) . . ?
Se25 Cu12 I3 101.62(5) . . ?
Se4 Cu12 Cu10 96.08(6) . . ?
Se5 Cu12 Cu10 155.37(7) . . ?
Se25 Cu12 Cu10 55.79(5) . . ?
I3 Cu12 Cu10 62.92(5) . . ?
Se4 Cu12 Cu4 57.49(5) . . ?
Se5 Cu12 Cu4 107.21(6) . . ?
Se25 Cu12 Cu4 56.40(5) . . ?
I3 Cu12 Cu4 135.10(6) . . ?
Cu10 Cu12 Cu4 73.02(6) . . ?
Se4 Cu12 Cu11 161.26(7) . . ?
Se5 Cu12 Cu11 93.60(6) . . ?
Se25 Cu12 Cu11 57.59(5) . . ?
I3 Cu12 Cu11 55.19(4) . . ?
Cu10 Cu12 Cu11 65.18(5) . . ?
Cu4 Cu12 Cu11 113.55(6) . . ?
Se4 Cu12 Cu8 107.12(6) . . ?
Se5 Cu12 Cu8 49.75(4) . . ?
Se25 Cu12 Cu8 55.88(5) . . ?
I3 Cu12 Cu8 135.38(6) . . ?
Cu10 Cu12 Cu8 111.61(6) . . ?
Cu4 Cu12 Cu8 68.55(5) . . ?
Cu11 Cu12 Cu8 81.60(5) . . ?
Se20 Cu13 Se22 103.75(10) . . ?
Se20 Cu13 Se26 111.58(8) . . ?
Se22 Cu13 Se26 110.47(9) . . ?
Se20 Cu13 I6 116.47(10) . . ?
Se22 Cu13 I6 115.33(8) . . ?
Se26 Cu13 I6 99.43(8) . . ?
Se20 Cu13 Cu14 54.20(8) . . ?
Se22 Cu13 Cu14 106.30(11) . . ?
Se26 Cu13 Cu14 60.02(7) . . ?
I6 Cu13 Cu14 138.12(9) . . ?
Se20 Cu13 Cu15 108.86(12) . . ?
Se22 Cu13 Cu15 54.54(7) . . ?
Se26 Cu13 Cu15 57.99(7) . . ?
I6 Cu13 Cu15 134.44(9) . . ?
Cu14 Cu13 Cu15 68.46(9) . . ?
Se20 Cu13 Cu18 95.06(8) . . ?
Se22 Cu13 Cu18 160.96(9) . . ?
Se26 Cu13 Cu18 58.52(7) . . ?
I6 Cu13 Cu18 56.68(6) . . ?
Cu14 Cu13 Cu18 82.26(7) . . ?
Cu15 Cu13 Cu18 116.48(9) . . ?
Se20 Cu13 Cu19 161.07(9) . . ?
Se22 Cu13 Cu19 94.75(8) . . ?
Se26 Cu13 Cu19 56.77(7) . . ?
I6 Cu13 Cu19 56.93(7) . . ?
Cu14 Cu13 Cu19 116.79(9) . . ?
Cu15 Cu13 Cu19 78.60(9) . . ?
Cu18 Cu13 Cu19 66.29(7) . . ?
Se20 Cu14 Se16 111.54(10) . . ?
Se20 Cu14 Cu17 99.14(11) . . ?
Se16 Cu14 Cu17 56.01(7) . . ?
Se20 Cu14 I5 114.10(9) . . ?
Se16 Cu14 I5 107.36(12) . . ?
Cu17 Cu14 I5 146.74(10) . . ?
Se20 Cu14 Se26 108.75(12) . . ?
Se16 Cu14 Se26 115.52(9) . . ?
Cu17 Cu14 Se26 69.73(9) . . ?
I5 Cu14 Se26 99.13(9) . . ?
Se20 Cu14 Cu13 55.54(7) . . ?
Se16 Cu14 Cu13 147.45(13) . . ?
Cu17 Cu14 Cu13 94.30(11) . . ?
I5 Cu14 Cu13 105.08(8) . . ?
Se26 Cu14 Cu13 55.72(7) . . ?
Se20 Cu14 Cu16 155.02(11) . . ?
Se16 Cu14 Cu16 93.27(9) . . ?
Cu17 Cu14 Cu16 92.15(9) . . ?
I5 Cu14 Cu16 57.93(8) . . ?
Se26 Cu14 Cu16 54.70(8) . . ?
Cu13 Cu14 Cu16 101.67(10) . . ?
Se22 Cu15 Se13 110.11(10) . . ?
Se22 Cu15 Se26 109.90(13) . . ?
Se13 Cu15 Se26 119.06(11) . . ?
Se22 Cu15 Cu20 98.67(11) . . ?
Se13 Cu15 Cu20 55.00(10) . . ?
Se26 Cu15 Cu20 75.13(10) . . ?
Se22 Cu15 I5 109.88(10) . . ?
Se13 Cu15 I5 107.90(13) . . ?
Se26 Cu15 I5 99.27(8) . . ?
Cu20 Cu15 I5 150.95(11) . . ?
Se22 Cu15 Cu13 55.44(8) . . ?
Se13 Cu15 Cu13 148.98(13) . . ?
Se26 Cu15 Cu13 56.50(8) . . ?
Cu20 Cu15 Cu13 97.41(12) . . ?
I5 Cu15 Cu13 103.04(9) . . ?
Se22 Cu15 Cu16 155.09(12) . . ?
Se13 Cu15 Cu16 94.72(10) . . ?
Se26 Cu15 Cu16 56.41(8) . . ?
Cu20 Cu15 Cu16 97.24(10) . . ?
I5 Cu15 Cu16 58.15(7) . . ?
Cu13 Cu15 Cu16 103.54(10) . . ?
Se14 Cu16 Se15 101.75(9) . . ?
Se14 Cu16 Se26 110.38(12) . . ?
Se15 Cu16 Se26 109.91(11) . . ?
Se14 Cu16 I5 118.60(11) . . ?
Se15 Cu16 I5 115.85(10) . . ?
Se26 Cu16 I5 100.43(8) . . ?
Se14 Cu16 Cu23 53.84(10) . . ?
Se15 Cu16 Cu23 105.73(10) . . ?
Se26 Cu16 Cu23 58.44(9) . . ?
I5 Cu16 Cu23 138.07(9) . . ?
Se14 Cu16 Cu15 96.12(10) . . ?
Se15 Cu16 Cu15 161.14(12) . . ?
Se26 Cu16 Cu15 57.27(8) . . ?
I5 Cu16 Cu15 58.83(7) . . ?
Cu23 Cu16 Cu15 80.05(9) . . ?
Se14 Cu16 Cu22 104.93(10) . . ?
Se15 Cu16 Cu22 53.12(7) . . ?
Se26 Cu16 Cu22 59.01(8) . . ?
I5 Cu16 Cu22 136.37(10) . . ?
Cu23 Cu16 Cu22 67.29(8) . . ?
Cu15 Cu16 Cu22 116.29(12) . . ?
Se14 Cu16 Cu14 162.12(11) . . ?
Se15 Cu16 Cu14 95.44(9) . . ?
Se26 Cu16 Cu14 58.18(8) . . ?
I5 Cu16 Cu14 56.14(7) . . ?
Cu23 Cu16 Cu14 116.63(12) . . ?
Cu15 Cu16 Cu14 66.30(8) . . ?
Cu22 Cu16 Cu14 81.50(9) . . ?
Se19 Cu17 Se16 112.14(9) . . ?
Se19 Cu17 Se17 110.40(10) . . ?
Se16 Cu17 Se17 114.40(8) . . ?
Se19 Cu17 Cu22 149.58(10) . . ?
Se16 Cu17 Cu22 97.75(9) . . ?
Se17 Cu17 Cu22 58.70(7) . . ?
Se19 Cu17 Cu14 97.84(9) . . ?
Se16 Cu17 Cu14 58.68(8) . . ?
Se17 Cu17 Cu14 150.65(12) . . ?
Cu22 Cu17 Cu14 92.78(10) . . ?
Se19 Cu17 Cu18 58.74(8) . . ?
Se16 Cu17 Cu18 149.09(9) . . ?
Se17 Cu17 Cu18 95.88(8) . . ?
Cu22 Cu17 Cu18 92.62(9) . . ?
Cu14 Cu17 Cu18 91.92(10) . . ?
Se18 Cu18 Se19 113.72(10) . . ?
Se18 Cu18 Cu17 101.31(7) . . ?
Se19 Cu18 Cu17 55.74(7) . . ?
Se18 Cu18 I6 112.19(8) . . ?
Se19 Cu18 I6 110.35(8) . . ?
Cu17 Cu18 I6 146.32(9) . . ?
Se18 Cu18 Se26 107.23(9) . . ?
Se19 Cu18 Se26 115.64(10) . . ?
Cu17 Cu18 Se26 69.44(9) . . ?
I6 Cu18 Se26 96.50(8) . . ?
Se18 Cu18 Cu24 53.70(7) . . ?
Se19 Cu18 Cu24 146.25(8) . . ?
Cu17 Cu18 Cu24 93.62(9) . . ?
I6 Cu18 Cu24 103.19(7) . . ?
Se26 Cu18 Cu24 55.23(7) . . ?
Se18 Cu18 Cu13 152.12(10) . . ?
Se19 Cu18 Cu13 93.95(8) . . ?
Cu17 Cu18 Cu13 91.24(9) . . ?
I6 Cu18 Cu13 57.21(6) . . ?
Se26 Cu18 Cu13 54.10(7) . . ?
Cu24 Cu18 Cu13 101.17(9) . . ?
SeC3 Cu19 Se21 107.34(15) . . ?
Se23 Cu19 Se21 113.76(11) . . ?
SeC3 Cu19 Cu20 88.23(15) . . ?
Se23 Cu19 Cu20 104.33(10) . . ?
Se21 Cu19 Cu20 55.63(8) . . ?
SeC3 Cu19 Se26 105.07(15) . . ?
Se23 Cu19 Se26 112.04(10) . . ?
Se21 Cu19 Se26 118.38(13) . . ?
Cu20 Cu19 Se26 74.87(11) . . ?
SeC3 Cu19 I6 125.91(17) . . ?
Se23 Cu19 I6 109.59(12) . . ?
Se21 Cu19 I6 103.94(8) . . ?
Cu20 Cu19 I6 145.61(11) . . ?
Se26 Cu19 I6 97.06(8) . . ?
SeC3 Cu19 Cu24 54.65(14) . . ?
Se23 Cu19 Cu24 56.20(8) . . ?
Se21 Cu19 Cu24 151.14(11) . . ?
Cu20 Cu19 Cu24 98.39(10) . . ?
Se26 Cu19 Cu24 56.88(7) . . ?
I6 Cu19 Cu24 104.90(8) . . ?
SeC3 Cu19 Cu13 157.12(16) . . ?
Se23 Cu19 Cu13 153.23(11) . . ?
Se21 Cu19 Cu13 92.60(8) . . ?
Cu20 Cu19 Cu13 94.16(11) . . ?
Se26 Cu19 Cu13 54.14(6) . . ?
I6 Cu19 Cu13 56.50(6) . . ?
Cu24 Cu19 Cu13 102.55(9) . . ?
SeC4 Cu20 Se13 97.57(18) . . ?
SeC4 Cu20 Se21 130.8(2) . . ?
Se13 Cu20 Se21 115.54(12) . . ?
Se13 Cu20 Se24 117.26(13) . . ?
Se21 Cu20 Se24 112.84(14) . . ?
SeC4 Cu20 Cu19 109.31(19) . . ?
Se13 Cu20 Cu19 146.88(13) . . ?
Se21 Cu20 Cu19 59.58(9) . . ?
Se24 Cu20 Cu19 92.18(13) . . ?
SeC4 Cu20 Cu15 131.40(18) . . ?
Se13 Cu20 Cu15 58.97(11) . . ?
Se21 Cu20 Cu15 97.42(10) . . ?
Se24 Cu20 Cu15 145.06(12) . . ?
Cu19 Cu20 Cu15 88.34(11) . . ?
SeC4 Cu20 Cu23 52.29(14) . . ?
Se13 Cu20 Cu23 95.38(12) . . ?
Se21 Cu20 Cu23 145.74(15) . . ?
Se24 Cu20 Cu23 59.47(10) . . ?
Cu19 Cu20 Cu23 86.55(11) . . ?
Cu15 Cu20 Cu23 85.71(11) . . ?
Cu13 Se26 Cu16 118.73(9) . . ?
Cu13 Se26 Cu24 121.02(10) . . ?
Cu16 Se26 Cu24 120.24(8) . . ?
Cu13 Se26 Cu15 65.51(8) . . ?
Cu16 Se26 Cu15 66.32(8) . . ?
Cu24 Se26 Cu15 142.16(9) . . ?
Cu13 Se26 Cu23 143.96(8) . . ?
Cu16 Se26 Cu23 65.17(9) . . ?
Cu24 Se26 Cu23 66.61(9) . . ?
Cu15 Se26 Cu23 87.65(9) . . ?
Cu13 Se26 Cu19 69.09(7) . . ?
Cu16 Se26 Cu19 141.88(10) . . ?
Cu24 Se26 Cu19 64.64(7) . . ?
Cu15 Se26 Cu19 87.90(9) . . ?
Cu23 Se26 Cu19 87.21(9) . . ?
Cu13 Se26 Cu14 64.26(7) . . ?
Cu16 Se26 Cu14 67.12(9) . . ?
Cu24 Se26 Cu14 144.93(9) . . ?
Cu15 Se26 Cu14 72.89(8) . . ?
Cu23 Se26 Cu14 132.28(11) . . ?
Cu19 Se26 Cu14 133.35(8) . . ?
Cu13 Se26 Cu18 67.38(7) . . ?
Cu16 Se26 Cu18 144.20(9) . . ?
Cu24 Se26 Cu18 66.24(7) . . ?
Cu15 Se26 Cu18 132.86(8) . . ?
Cu23 Se26 Cu18 132.84(10) . . ?
Cu19 Se26 Cu18 73.89(8) . . ?
Cu14 Se26 Cu18 88.57(8) . . ?
Cu13 Se26 Cu22 143.61(8) . . ?
Cu16 Se26 Cu22 65.92(7) . . ?
Cu24 Se26 Cu22 67.45(6) . . ?
Cu15 Se26 Cu22 132.23(10) . . ?
Cu23 Se26 Cu22 72.32(7) . . ?
Cu19 Se26 Cu22 132.05(8) . . ?
Cu14 Se26 Cu22 89.08(7) . . ?
Cu18 Se26 Cu22 88.86(7) . . ?
Se15 Cu22 Se17 114.24(9) . . ?
Se15 Cu22 Cu17 99.11(9) . . ?
Se17 Cu22 Cu17 56.39(7) . . ?
Se15 Cu22 I4 114.26(9) . . ?
Se17 Cu22 I4 107.01(8) . . ?
Cu17 Cu22 I4 146.62(10) . . ?
Se15 Cu22 Se26 107.47(9) . . ?
Se17 Cu22 Se26 114.75(9) . . ?
Cu17 Cu22 Se26 69.63(7) . . ?
I4 Cu22 Se26 98.17(7) . . ?
Se15 Cu22 Cu16 54.54(7) . . ?
Se17 Cu22 Cu16 147.47(9) . . ?
Cu17 Cu22 Cu16 93.18(9) . . ?
I4 Cu22 Cu16 105.14(8) . . ?
Se26 Cu22 Cu16 55.07(7) . . ?
Se15 Cu22 Cu24 153.14(11) . . ?
Se17 Cu22 Cu24 92.42(8) . . ?
Cu17 Cu22 Cu24 92.82(8) . . ?
I4 Cu22 Cu24 56.78(5) . . ?
Se26 Cu22 Cu24 54.66(6) . . ?
Cu16 Cu22 Cu24 101.09(9) . . ?
SeC4 Cu23 Se14 95.46(18) . . ?
Se14 Cu23 Se24 114.09(12) . . ?
SeC4 Cu23 Se26 123.15(16) . . ?
Se14 Cu23 Se26 109.87(14) . . ?
Se24 Cu23 Se26 115.67(12) . . ?
SeC4 Cu23 I4 116.90(19) . . ?
Se14 Cu23 I4 113.00(10) . . ?
Se24 Cu23 I4 104.16(13) . . ?
Se26 Cu23 I4 98.98(9) . . ?
SeC4 Cu23 Cu20 52.48(14) . . ?
Se14 Cu23 Cu20 99.47(12) . . ?
Se24 Cu23 Cu20 55.54(9) . . ?
Se26 Cu23 Cu20 73.16(9) . . ?
I4 Cu23 Cu20 147.18(15) . . ?
SeC4 Cu23 Cu16 135.40(19) . . ?
Se14 Cu23 Cu16 55.37(10) . . ?
Se24 Cu23 Cu16 149.53(12) . . ?
Se26 Cu23 Cu16 56.39(9) . . ?
I4 Cu23 Cu16 106.17(9) . . ?
Cu20 Cu23 Cu16 95.87(11) . . ?
SeC4 Cu23 Cu24 108.15(19) . . ?
Se14 Cu23 Cu24 156.36(13) . . ?
Se24 Cu23 Cu24 89.55(12) . . ?
Se26 Cu23 Cu24 56.01(7) . . ?
I4 Cu23 Cu24 57.36(7) . . ?
Cu20 Cu23 Cu24 94.15(11) . . ?
Cu16 Cu23 Cu24 104.25(11) . . ?
SeC3 Cu24 Se18 114.37(15) . . ?
Se18 Cu24 Se23 98.11(11) . . ?
SeC3 Cu24 Se26 104.34(15) . . ?
Se18 Cu24 Se26 109.42(8) . . ?
Se23 Cu24 Se26 112.70(9) . . ?
SeC3 Cu24 I4 109.21(14) . . ?
Se18 Cu24 I4 117.24(7) . . ?
Se23 Cu24 I4 119.10(9) . . ?
Se26 Cu24 I4 100.60(9) . . ?
SeC3 Cu24 Cu19 52.19(14) . . ?
Se18 Cu24 Cu19 105.62(9) . . ?
Se23 Cu24 Cu19 55.27(9) . . ?
Se26 Cu24 Cu19 58.48(8) . . ?
I4 Cu24 Cu19 136.88(11) . . ?
SeC3 Cu24 Cu23 83.53(14) . . ?
Se18 Cu24 Cu23 161.02(10) . . ?
Se23 Cu24 Cu23 99.80(10) . . ?
Se26 Cu24 Cu23 57.38(8) . . ?
I4 Cu24 Cu23 58.11(7) . . ?
Cu19 Cu24 Cu23 79.82(9) . . ?
SeC3 Cu24 Cu18 113.21(14) . . ?
Se18 Cu24 Cu18 52.66(7) . . ?
Se23 Cu24 Cu18 104.80(9) . . ?
Se26 Cu24 Cu18 58.52(7) . . ?
I4 Cu24 Cu18 136.09(8) . . ?
Cu19 Cu24 Cu18 68.59(6) . . ?
Cu23 Cu24 Cu18 115.90(10) . . ?
SeC3 Cu24 Cu22 149.00(16) . . ?
Se18 Cu24 Cu22 96.20(7) . . ?
Se23 Cu24 Cu22 165.06(12) . . ?
Se26 Cu24 Cu22 57.89(7) . . ?
I4 Cu24 Cu22 56.68(6) . . ?
Cu19 Cu24 Cu22 116.34(10) . . ?
Cu23 Cu24 Cu22 65.54(9) . . ?
Cu18 Cu24 Cu22 80.65(7) . . ?
Cu8 I1 Cu3 69.81(5) . . ?
Cu8 I1 Cu4 72.89(5) . . ?
Cu3 I1 Cu4 58.19(4) . . ?
Cu6 I2 Cu2 61.28(5) . . ?
Cu6 I2 Cu1 63.25(5) . . ?
Cu2 I2 Cu1 69.44(5) . . ?
Cu11 I3 Cu12 67.00(5) . . ?
Cu11 I3 Cu10 68.02(5) . . ?
Cu12 I3 Cu10 58.85(4) . . ?
Cu22 I4 Cu24 66.54(6) . . ?
Cu22 I4 Cu23 71.59(8) . . ?
Cu24 I4 Cu23 64.53(8) . . ?
Cu14 I5 Cu16 65.93(8) . . ?
Cu14 I5 Cu15 71.64(9) . . ?
Cu16 I5 Cu15 63.02(7) . . ?
Cu18 I6 Cu13 66.11(7) . . ?
Cu18 I6 Cu19 73.52(7) . . ?
Cu13 I6 Cu19 66.57(8) . . ?
C1 N1 C16 121.6(9) . . ?
C1 N1 C13 122.4(9) . . ?
C16 N1 C13 116.0(9) . . ?
C2 N2 C19 121.6(13) . . ?
C2 N2 C22 123.1(12) . . ?
C19 N2 C22 114.2(14) . . ?
C3 N3 C28 122.5(11) . . ?
C3 N3 C25 123.8(10) . . ?
C28 N3 C25 112.8(11) . . ?
C4 N4 C31 124.6(9) . . ?
C4 N4 C34 121.4(9) . . ?
C31 N4 C34 114.1(8) . . ?
C5 N5 C37 122.1(9) . . ?
C5 N5 C40 121.9(9) . . ?
C37 N5 C40 116.0(9) . . ?
C6 N6 C43 122.5(10) . . ?
C6 N6 C46 121.8(9) . . ?
C43 N6 C46 115.7(11) . . ?
C7 N7 C52 113(2) . . ?
C7 N7 C49 123(2) . . ?
C52 N7 C49 124(3) . . ?
C52B N7B C7B 119(2) . . ?
C52B N7B C49B 120.1(17) . . ?
C7B N7B C49B 120.3(17) . . ?
C8 N8 C58 117.4(17) . . ?
C8 N8 C55 125.6(18) . . ?
C58 N8 C55 116.2(19) . . ?
C9 N9 C61 123.8(10) . . ?
C9 N9 C64 122.5(10) . . ?
C61 N9 C64 113.8(9) . . ?
C10 N10 C70B 125(2) . . ?
C10 N10 C67 120.8(15) . . ?
C70B N10 C67 110(2) . . ?
C10 N10 C70 124.2(19) . . ?
C67 N10 C70 113(2) . . ?
C11 N11 C73 121.8(13) . . ?
C11 N11 C76 124.2(14) . . ?
C73 N11 C76 114.0(12) . . ?
C12 N12 C79 121.1(18) . . ?
C12 N12 C82 119.6(18) . . ?
C79 N12 C82 119.1(14) . . ?
C12B N12B C82B 121(3) . . ?
C12B N12B C79B 115(3) . . ?
C82B N12B C79B 123.9(19) . . ?
C1 Se1 Cu3 109.4(3) . . ?
C1 Se1 Cu1 98.2(3) . . ?
Cu3 Se1 Cu1 67.21(5) . . ?
C1 Se2 Cu5 96.4(3) . . ?
C1 Se2 Cu4 110.9(3) . . ?
Cu5 Se2 Cu4 68.49(6) . . ?
C2 Se3 Cu5 103.8(4) . . ?
C2 Se3 Cu10 107.9(4) . . ?
Cu5 Se3 Cu10 67.40(6) . . ?
C2 Se4 Cu12 105.3(4) . . ?
C2 Se4 Cu4 102.5(4) . . ?
Cu12 Se4 Cu4 68.10(5) . . ?
C3 Se5 Cu8 109.0(3) . . ?
C3 Se5 Cu12 93.5(3) . . ?
Cu8 Se5 Cu12 77.77(6) . . ?
C3 Se6 Cu7 111.6(3) . . ?
C3 Se6 Cu11 95.3(3) . . ?
Cu7 Se6 Cu11 70.95(6) . . ?
C4 Se7 Cu2 110.5(3) . . ?
C4 Se7 Cu7 100.0(3) . . ?
Cu2 Se7 Cu7 66.34(6) . . ?
C4 Se8 Cu6 110.4(3) . . ?
C4 Se8 Cu11 99.0(3) . . ?
Cu6 Se8 Cu11 74.41(6) . . ?
C5 Se9 Cu10 107.8(3) . . ?
C5 Se9 Cu6 98.3(3) . . ?
Cu10 Se9 Cu6 69.77(6) . . ?
C5 Se10 Cu5 107.7(3) . . ?
C5 Se10 Cu1 100.7(3) . . ?
Cu5 Se10 Cu1 69.78(6) . . ?
C6 Se11 Cu2 110.5(3) . . ?
C6 Se11 Cu3 92.5(3) . . ?
Cu2 Se11 Cu3 82.12(6) . . ?
C6 Se12 Cu7 110.6(3) . . ?
C6 Se12 Cu8 100.3(3) . . ?
Cu7 Se12 Cu8 65.54(6) . . ?
C7 Se13 Cu20 113.3(6) . . ?
C7B Se13 Cu20 103.2(15) . . ?
C7 Se13 Cu15 98.2(10) . . ?
C7B Se13 Cu15 112.5(9) . . ?
Cu20 Se13 Cu15 66.03(11) . . ?
C7 Se14 Cu23 110.0(7) . . ?
C7B Se14 Cu23 101.4(15) . . ?
C7 Se14 Cu16 93.7(11) . . ?
C7B Se14 Cu16 111.4(12) . . ?
Cu23 Se14 Cu16 70.79(11) . . ?
C8 Se15 Cu22 108.0(6) . . ?
C8 Se15 Cu16 99.3(4) . . ?
Cu22 Se15 Cu16 72.34(9) . . ?
C8 Se16 Cu17 110.7(5) . . ?
C8 Se16 Cu14 104.7(5) . . ?
Cu17 Se16 Cu14 65.31(9) . . ?
C9 Se17 Cu17 111.0(3) . . ?
C9 Se17 Cu22 104.6(4) . . ?
Cu17 Se17 Cu22 64.91(8) . . ?
C9 Se18 Cu18 106.7(4) . . ?
C9 Se18 Cu24 99.0(4) . . ?
Cu18 Se18 Cu24 73.63(9) . . ?
C10 Se19 Cu17 111.2(5) . . ?
C10 Se19 Cu18 98.4(4) . . ?
Cu17 Se19 Cu18 65.52(8) . . ?
C10 Se20 Cu14 109.4(4) . . ?
C10 Se20 Cu13 95.4(4) . . ?
Cu14 Se20 Cu13 70.26(9) . . ?
C11 Se21 Cu20 112.6(5) . . ?
C11 Se21 Cu19 99.2(4) . . ?
Cu20 Se21 Cu19 64.80(10) . . ?
C11 Se22 Cu15 109.9(4) . . ?
C11 Se22 Cu13 93.4(5) . . ?
Cu15 Se22 Cu13 70.02(9) . . ?
C12 Se23 Cu19 104.9(3) . . ?
C12 Se23 Cu24 91.3(7) . . ?
Cu19 Se23 Cu24 68.53(9) . . ?
C12 Se24 Cu20 114.7(3) . . ?
C12 Se24 Cu23 101.2(7) . . ?
Cu20 Se24 Cu23 64.99(10) . . ?
C12B SeC3 Cu19 114.1(7) . . ?
C12B SeC3 Cu24 106.3(13) . . ?
Cu19 SeC3 Cu24 73.16(17) . . ?
C12B SeC4 Cu23 94.2(12) . . ?
C12B SeC4 Cu20 98.9(8) . . ?
Cu23 SeC4 Cu20 75.23(17) . . ?
O1 C85 C86 105(3) . . ?
O1 C87 C88 111(3) . . ?
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
C1 N1 1.319(13) . ?
C1 Se1 1.893(10) . ?
C1 Se2 1.901(10) . ?
C2 N2 1.406(9) . ?
C2 Se4 1.865(11) . ?
C2 Se3 1.899(12) . ?
C3 N3 1.308(14) . ?
C3 Se5 1.889(10) . ?
C3 Se6 1.893(10) . ?
C4 N4 1.315(13) . ?
C4 Se8 1.876(10) . ?
C4 Se7 1.910(10) . ?
C5 N5 1.326(13) . ?
C5 Se9 1.873(10) . ?
C5 Se10 1.905(10) . ?
C6 N6 1.331(14) . ?
C6 Se11 1.875(11) . ?
C6 Se12 1.896(10) . ?
C7 N7 1.386(10) . ?
C7 Se14 1.86(2) . ?
C7 Se13 1.95(2) . ?
C7B N7B 1.421(10) . ?
C7B Se14 1.88(2) . ?
C7B Se13 1.96(2) . ?
C8 N8 1.38(2) . ?
C8 Se16 1.855(19) . ?
C8 Se15 1.899(17) . ?
C9 N9 1.311(15) . ?
C9 Se18 1.885(11) . ?
C9 Se17 1.889(12) . ?
C10 N10 1.33(2) . ?
C10 Se20 1.875(18) . ?
C10 Se19 1.890(14) . ?
C11 N11 1.295(18) . ?
C11 Se22 1.892(15) . ?
C11 Se21 1.894(14) . ?
C12 N12 1.422(6) . ?
C12 Se24 1.874(9) . ?
C12 Se23 1.875(8) . ?
C12B N12B 1.399(10) . ?
C12B SeC3 1.872(12) . ?
C12B SeC4 1.874(13) . ?
C13 N1 1.482(14) . ?
C13 C14 1.496(16) . ?
C14 C15 1.50(2) . ?
C16 N1 1.475(14) . ?
C16 C17 1.514(18) . ?
C17 C18 1.49(2) . ?
C19 N2 1.447(7) . ?
C19 C20 1.560(10) . ?
C20 C21 1.540(10) . ?
C22 N2 1.449(7) . ?
C22 C23 1.526(10) . ?
C23 C24 1.560(10) . ?
C25 N3 1.477(15) . ?
C25 C26 1.512(18) . ?
C26 C27 1.497(19) . ?
C28 N3 1.475(9) . ?
C28 C29 1.517(10) . ?
C29 C30 1.555(10) . ?
C31 N4 1.463(14) . ?
C31 C32 1.526(17) . ?
C32 C33 1.529(9) . ?
C34 N4 1.499(14) . ?
C34 C35 1.563(19) . ?
C35 C36 1.529(9) . ?
C37 N5 1.460(15) . ?
C37 C38 1.470(19) . ?
C38 C39 1.545(9) . ?
C40 N5 1.485(15) . ?
C40 C41 1.516(18) . ?
C41 C42 1.53(2) . ?
C43 N6 1.445(7) . ?
C43 C44 1.524(10) . ?
C44 C45 1.532(7) . ?
C46 N6 1.469(9) . ?
C46 C47 1.525(10) . ?
C47 C48 1.541(10) . ?
C49 N7 1.438(7) . ?
C49 C50 1.527(10) . ?
C50 C51 1.540(7) . ?
C52 N7 1.437(7) . ?
C52 C53 1.545(10) . ?
C53 C54 1.538(7) . ?
C49B N7B 1.422(10) . ?
C49B C50B 1.547(10) . ?
C50B C51B 1.544(10) . ?
C52B N7B 1.418(10) . ?
C52B C53B 1.538(10) . ?
C53B C54B 1.539(10) . ?
C55 N8 1.488(10) . ?
C55 C56 1.534(10) . ?
C56 C57 1.544(10) . ?
C58 N8 1.477(10) . ?
C58 C59 1.541(10) . ?
C59 C60 1.542(10) . ?
C61 N9 1.483(15) . ?
C61 C62 1.54(2) . ?
C62 C63 1.50(2) . ?
C64 N9 1.488(14) . ?
C64 C65 1.53(2) . ?
C65 C66 1.51(2) . ?
C67 N10 1.474(9) . ?
C67 C68 1.540(10) . ?
C68 C69 1.535(10) . ?
C70 N10 1.483(10) . ?
C70 C71 1.555(10) . ?
C71 C72 1.540(10) . ?
C70B N10 1.393(10) . ?
C70B C71B 1.538(10) . ?
C71B C72B 1.546(10) . ?
C73 N11 1.46(2) . ?
C73 C74 1.524(10) . ?
C74 C75 1.542(10) . ?
C76 N11 1.470(18) . ?
C76 C77 1.51(2) . ?
C77 C78 1.533(9) . ?
C79 N12 1.439(7) . ?
C79 C80 1.547(7) . ?
C80 C81 1.550(10) . ?
C82 N12 1.439(7) . ?
C82 C83 1.539(10) . ?
C83 C84 1.540(10) . ?
C79B N12B 1.406(10) . ?
C79B C80B 1.549(10) . ?
C80B C81B 1.542(10) . ?
C82B N12B 1.405(10) . ?
C82B C83B 1.541(10) . ?
C83B C84B 1.541(10) . ?
O1 C87 1.422(10) . ?
O1 C85 1.427(10) . ?
Cu1 Se10 2.4592(17) . ?
Cu1 Se1 2.4951(17) . ?
Cu1 Se25 2.5517(18) . ?
Cu1 Cu3 2.698(2) . ?
Cu1 Cu5 2.744(2) . ?
Cu1 I2 2.7562(16) . ?
Cu1 Cu6 2.8312(19) . ?
Cu2 Se11 2.3922(17) . ?
Cu2 Se7 2.3982(18) . ?
Cu2 Se25 2.6320(19) . ?
Cu2 Cu7 2.639(2) . ?
Cu2 I2 2.6538(16) . ?
Cu2 Cu6 2.698(2) . ?
Cu3 Se1 2.3767(17) . ?
Cu3 Se11 2.4772(17) . ?
Cu3 Se25 2.6087(17) . ?
Cu3 I1 2.6524(15) . ?
Cu3 Cu4 2.6824(19) . ?
Cu3 Cu8 3.017(2) . ?
Cu4 Se2 2.4181(17) . ?
Cu4 Se4 2.4866(17) . ?
Cu4 Se25 2.5269(17) . ?
Cu4 Cu5 2.691(2) . ?
Cu4 Cu12 2.7360(19) . ?
Cu4 I1 2.8519(16) . ?
Cu5 Se10 2.3337(17) . ?
Cu5 Se3 2.3439(18) . ?
Cu5 Se2 2.3642(17) . ?
Cu5 Cu10 2.652(2) . ?
Cu6 Se8 2.3821(17) . ?
Cu6 Se9 2.4498(17) . ?
Cu6 I2 2.6402(15) . ?
Cu6 Se25 2.6419(17) . ?
Cu6 Cu10 2.786(2) . ?
Cu6 Cu11 2.893(2) . ?
Cu7 Se6 2.3744(16) . ?
Cu7 Se12 2.3746(16) . ?
Cu7 Se7 2.4256(16) . ?
Cu7 Cu8 2.6033(19) . ?
Cu7 Cu11 2.799(2) . ?
Cu7 Se25 2.9240(18) . ?
Cu8 Se5 2.3654(17) . ?
Cu8 Se12 2.4339(18) . ?
Cu8 I1 2.6193(15) . ?
Cu8 Se25 2.667(2) . ?
Cu8 Cu12 3.029(2) . ?
Se25 Cu10 2.4862(18) . ?
Se25 Cu12 2.6057(17) . ?
Se25 Cu11 2.6776(19) . ?
Cu10 Se9 2.4218(17) . ?
Cu10 Se3 2.4345(19) . ?
Cu10 Cu12 2.7053(19) . ?
Cu10 I3 2.8144(16) . ?
Cu10 Cu11 3.037(2) . ?
Cu11 Se8 2.4023(17) . ?
Cu11 Se6 2.4480(18) . ?
Cu11 I3 2.6073(15) . ?
Cu11 Cu12 2.923(2) . ?
Cu12 Se4 2.3978(18) . ?
Cu12 Se5 2.4582(17) . ?
Cu12 I3 2.6874(16) . ?
Cu13 Se20 2.433(2) . ?
Cu13 Se22 2.436(3) . ?
Cu13 Se26 2.547(2) . ?
Cu13 I6 2.669(3) . ?
Cu13 Cu14 2.777(3) . ?
Cu13 Cu15 2.780(4) . ?
Cu13 Cu18 2.903(3) . ?
Cu13 Cu19 2.936(3) . ?
Cu14 Se20 2.393(3) . ?
Cu14 Se16 2.441(2) . ?
Cu14 Cu17 2.596(3) . ?
Cu14 I5 2.633(3) . ?
Cu14 Se26 2.671(3) . ?
Cu14 Cu16 2.895(3) . ?
Cu15 Se22 2.409(3) . ?
Cu15 Se13 2.449(3) . ?
Cu15 Se26 2.590(3) . ?
Cu15 Cu20 2.611(4) . ?
Cu15 I5 2.707(3) . ?
Cu15 Cu16 2.820(3) . ?
Cu16 Se14 2.435(3) . ?
Cu16 Se15 2.441(2) . ?
Cu16 Se26 2.565(3) . ?
Cu16 I5 2.687(3) . ?
Cu16 Cu23 2.795(4) . ?
Cu16 Cu22 2.856(3) . ?
Cu17 Se19 2.364(3) . ?
Cu17 Se16 2.369(2) . ?
Cu17 Se17 2.381(2) . ?
Cu17 Cu22 2.590(3) . ?
Cu17 Cu18 2.603(3) . ?
Cu18 Se18 2.385(2) . ?
Cu18 Se19 2.445(2) . ?
Cu18 I6 2.6528(18) . ?
Cu18 Se26 2.682(3) . ?
Cu18 Cu24 2.878(3) . ?
Cu19 SeC3 2.300(6) . ?
Cu19 Se23 2.461(3) . ?
Cu19 Se21 2.466(2) . ?
Cu19 Cu20 2.588(4) . ?
Cu19 Se26 2.629(3) . ?
Cu19 I6 2.682(2) . ?
Cu19 Cu24 2.787(2) . ?
Cu20 SeC4 2.212(5) . ?
Cu20 Se13 2.341(4) . ?
Cu20 Se21 2.360(3) . ?
Cu20 Se24 2.454(3) . ?
Cu20 Cu23 2.697(3) . ?
Se26 Cu24 2.583(3) . ?
Se26 Cu23 2.624(3) . ?
Se26 Cu22 2.682(3) . ?
Cu22 Se15 2.398(3) . ?
Cu22 Se17 2.443(3) . ?
Cu22 I4 2.664(2) . ?
Cu22 Cu24 2.925(3) . ?
Cu23 SeC4 2.206(5) . ?
Cu23 Se14 2.389(4) . ?
Cu23 Se24 2.563(4) . ?
Cu23 I4 2.689(2) . ?
Cu23 Cu24 2.860(4) . ?
Cu24 SeC3 2.375(5) . ?
Cu24 Se18 2.417(3) . ?
Cu24 Se23 2.489(3) . ?
Cu24 I4 2.667(2) . ?
C85 C86 1.529(10) . ?
C87 C88 1.541(10) . ?
