#------------------------------------------------------------------------------
#$Date: 2024-11-15 03:03:03 +0200 (Fri, 15 Nov 2024) $
#$Revision: 295924 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/31/1573171.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_1573171
loop_
_publ_author_name
'Kumar, Shibaditya'
'Mishra, Saikat'
'Das, Aniruddha'
'Mahiya, Kuldeep'
'Laha, Sourav'
'Maji, Milan'
'Patra, Apurba Kumar'
_publ_section_title
;
 Analogues Copper Nanoclusters (Cu16/17) with Two Electron Superatomic and
 Mixed Valence Copper(II)/Copper(I) and Copper(I)/Copper(0)
 Characters†
;
_journal_name_full               Nanoscale
_journal_paper_doi               10.1039/D4NR03578J
_journal_year                    2024
_chemical_formula_moiety         'C144 H84 Cu16 F36 N12 S25, 3(F6 P)'
_chemical_formula_sum            'C144 H84 Cu16 F54 N12 P3 S25'
_chemical_formula_weight         4919.28
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-28
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-15 deposited with the CCDC.	2024-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   24.8150(6)
_cell_length_b                   24.8150(6)
_cell_length_c                   66.157(3)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    140.00
_cell_measurement_theta_max      43.40
_cell_measurement_theta_min      4.01
_cell_volume                     35281(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      140.00
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       76
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            71375
_diffrn_reflns_point_group_measured_fraction_full 0.900
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        63.403
_diffrn_reflns_theta_max         63.403
_diffrn_reflns_theta_min         4.009
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.513
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_correction_T_min  0.5943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0991 before and 0.0833 after correction.
The Ratio of minimum to maximum transmission is 0.7900.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             14562
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(5)
_refine_ls_extinction_coef       0.000107(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         11546
_refine_ls_number_restraints     273
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1439P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.2248
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    0.830
_reflns_Friedel_fraction_max     0.830
_reflns_number_gt                6458
_reflns_number_total             11546
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nr03578j2.cif
_cod_data_source_block           cu_skmx_0m
_cod_original_cell_volume        35280(2)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               1573171
_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_max   0.571
_shelx_estimated_absorpt_t_min   0.387
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.92(5)
 0.08(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C12C-F2C
 1.29 with sigma of 0.02
 C12C-F1C
 1.36 with sigma of 0.02
 C12C-F3C
 1.27 with sigma of 0.02
 C12D-F3D
 1.29 with sigma of 0.02
 C12D-F1D
 1.36 with sigma of 0.02
 C12D-F2D
 1.27 with sigma of 0.02
 C12A-F3A
 1.29 with sigma of 0.02
 C12A-F1A
 1.36 with sigma of 0.02
 C12A-F2A
 1.27 with sigma of 0.02
 C12D-C10D
 1.51 with sigma of 0.02
 C12C-C10C
 1.51 with sigma of 0.02
 C12B-F1B
 1.29 with sigma of 0.02
 C12B-F2B
 1.36 with sigma of 0.02
 C12B-F3B
 1.27 with sigma of 0.02
 C12C-F2C \\sim C12C-F1C \\sim C12C-F3C
 with sigma of 0.02
 F2C-F1C \\sim F1C-F3C \\sim F3C-F2C
 with sigma of 0.03
 C12D-F3D \\sim C12D-F1D \\sim C12D-F2D
 with sigma of 0.02
 F3D-F1D \\sim F1D-F2D \\sim F2D-F3D
 with sigma of 0.03
 C12A-F3A \\sim C12A-F1A \\sim C12A-F2A
 with sigma of 0.02
 F3A-F1A \\sim F1A-F2A \\sim F2A-F3A
 with sigma of 0.03
 C12A-F3A \\sim C12A-F4A
 with sigma of 0.02
 C12A-F1A \\sim C12A-F5A
 with sigma of 0.02
 C12A-F2A \\sim C12A-F6A
 with sigma of 0.02
 C12D-F3D \\sim C12D-F4D
 with sigma of 0.02
 C12D-F1D \\sim C12D-F5D
 with sigma of 0.02
 C12D-F2D \\sim C12D-F6D
 with sigma of 0.02
 C12C-F2C \\sim C12C-F5C
 with sigma of 0.02
 C12C-F1C \\sim C12C-F4C
 with sigma of 0.02
 C12C-F3C \\sim C12C-F6C
 with sigma of 0.02
 C12B-F1B \\sim C12B-F2B \\sim C12B-F3B
 with sigma of 0.02
 F1B-F2B \\sim F2B-F3B \\sim F3B-F1B
 with sigma of 0.03
 C12B-F1B \\sim C12B-F4B
 with sigma of 0.02
 C12B-F2B \\sim C12B-F5B
 with sigma of 0.02
 C12B-F3B \\sim C12B-F6B
 with sigma of 0.02
4. Restrained planarity
 C6D, C7D, C8D, C9D, C10D, C11D
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Cu1 \\sim S1: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Uanis(Cu1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F1A) = Uanis(F6A)
Uanis(F5D) = Uanis(F6D)
6. Rigid body (RIGU) restrains
 F1A, F1C, F1D, F2A, F2C, F2D, F3A, F3C, F3D, F4A, F4C, F4D, F5A, F5C, F5D,
 F6A, F6C, F6D, C12A, C12C, C12D
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 F1B, F2B, F3B, C12B
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 F1B, F2B, F3B, F4B, F5B, F6B, C12B
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 C9B, C10B, C11B
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 C9A, C10A, C11A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C8D, C9D, C10D, C11D
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
7. Others
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
 Sof(F4D)=Sof(F5D)=Sof(F6D)=1-FVAR(2)
 Sof(F1D)=Sof(F2D)=Sof(F3D)=FVAR(2)
 Sof(F4C)=Sof(F5C)=Sof(F6C)=1-FVAR(3)
 Sof(F1C)=Sof(F2C)=Sof(F3C)=FVAR(3)
 Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(4)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=FVAR(4)
8.a Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C1B(H1B), C1C(H1C), C1D(H1D), C2A(H2A), C2B(H2B), C2C(H2C),
 C2D(H2D), C3A(H3A), C3B(H3B), C3C(H3C), C3D(H3D), C5A(H5A), C5B(H5B), C5C(H5C),
  C5D(H5D), C8A(H8A), C9A(H9A), C11A(H11A), C8B(H8B), C8C(H8C), C9B(H9B),
 C9C(H9C), C11D(H11D), C8D(H8D), C9D(H9D), C11B(H11B), C11C(H11C)
8.b Fitted hexagon refined as free rotating group:
 C6A(C7A,C8A,C9A,C10A,C11A), C10D(C11D,C6D,C7D,C8D,C9D)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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
Cu1 Cu 0.333333 0.666667 0.53345(12) 0.132(2) Uani 1 3 d S TU P . .
Cu2 Cu 0.40237(10) 0.61150(11) 0.53508(4) 0.0765(7) Uani 1 1 d . . . . .
Cu3 Cu 0.38696(11) 0.55055(11) 0.47717(4) 0.0799(7) Uani 1 1 d . . . . .
Cu4 Cu 0.49881(11) 0.73406(11) 0.51126(4) 0.0785(7) Uani 1 1 d . . . . .
Cu5 Cu 0.43852(11) 0.73476(11) 0.44542(4) 0.0827(8) Uani 1 1 d . . . . .
Cu6 Cu 0.42968(10) 0.67219(11) 0.47947(4) 0.0757(7) Uani 1 1 d . . . . .
S1 S 0.333333 0.666667 0.49219(12) 0.0677(16) Uani 1 3 d S T P . .
S1A S 0.4223(3) 0.7522(3) 0.39946(8) 0.1101(16) Uani 1 1 d . . . . .
S1B S 0.3559(3) 0.4191(2) 0.49197(9) 0.1028(15) Uani 1 1 d . . . . .
S1C S 0.5907(2) 0.8534(2) 0.53507(9) 0.1058(16) Uani 1 1 d . . . . .
S1D S 0.4330(2) 0.5027(2) 0.53933(8) 0.0892(12) Uani 1 1 d . . . . .
S2A S 0.49655(18) 0.77890(19) 0.48144(7) 0.0734(11) Uani 1 1 d . . . . .
S2B S 0.3993(2) 0.6309(2) 0.44735(6) 0.0761(11) Uani 1 1 d . . . . .
S2C S 0.44294(18) 0.61164(18) 0.50354(7) 0.0738(11) Uani 1 1 d . . . . .
S2D S 0.43729(18) 0.73432(18) 0.53662(6) 0.0716(11) Uani 1 1 d . . . . .
F1A F 0.7865(17) 0.878(3) 0.4522(7) 0.187(8) Uani 0.33(2) 1 d D . P A 1
F1B F 0.6348(15) 0.6024(19) 0.4194(5) 0.268(15) Uani 0.69(4) 1 d D . P B 1
F1C F 0.7461(17) 0.6873(15) 0.4994(7) 0.180(13) Uani 0.53(4) 1 d D . P C 1
F1D F 0.6143(16) 0.769(2) 0.6161(9) 0.280(17) Uani 0.68(3) 1 d D . P D 1
F2A F 0.758(3) 0.852(3) 0.4249(5) 0.165(14) Uani 0.33(2) 1 d D . P A 1
F2B F 0.6109(13) 0.6107(14) 0.3910(5) 0.220(13) Uani 0.69(4) 1 d D . P B 1
F2C F 0.7044(15) 0.5897(17) 0.5000(8) 0.176(13) Uani 0.53(4) 1 d D . P C 1
F2D F 0.5328(16) 0.7049(14) 0.6291(3) 0.229(12) Uani 0.68(3) 1 d D . P D 1
F3A F 0.746(3) 0.789(2) 0.4457(9) 0.179(14) Uani 0.33(2) 1 d D . P A 1
F3B F 0.578(3) 0.5237(14) 0.4044(7) 0.260(18) Uani 0.69(4) 1 d D . P B 1
F3C F 0.7097(14) 0.637(2) 0.4741(4) 0.173(12) Uani 0.53(4) 1 d D . P C 1
F3D F 0.559(2) 0.7954(19) 0.6305(6) 0.285(16) Uani 0.68(3) 1 d D . P D 1
F4A F 0.7732(17) 0.825(3) 0.4543(4) 0.213(14) Uani 0.67(2) 1 d D . P A 2
F4B F 0.575(5) 0.522(3) 0.4123(15) 0.207(19) Uani 0.31(4) 1 d D . P B 2
F4C F 0.738(2) 0.6936(15) 0.4898(11) 0.191(16) Uani 0.47(4) 1 d D . P C 2
F4D F 0.605(3) 0.811(2) 0.6187(10) 0.216(15) Uani 0.32(3) 1 d D . P D 2
F5A F 0.7636(14) 0.8838(16) 0.4310(5) 0.186(10) Uani 0.67(2) 1 d D . P A 2
F5B F 0.640(3) 0.611(4) 0.400(2) 0.25(3) Uani 0.31(4) 1 d D . P B 2
F5C F 0.713(2) 0.621(4) 0.5111(5) 0.195(15) Uani 0.47(4) 1 d D . P C 2
F5D F 0.597(4) 0.736(5) 0.6185(12) 0.212(12) Uani 0.32(3) 1 d D . P D 2
F6A F 0.7209(11) 0.7976(17) 0.4259(4) 0.187(8) Uani 0.67(2) 1 d D . P A 2
F6B F 0.556(3) 0.550(4) 0.3904(9) 0.23(2) Uani 0.31(4) 1 d D . P B 2
F6C F 0.705(3) 0.599(3) 0.4805(8) 0.192(13) Uani 0.47(4) 1 d D . P C 2
F6D F 0.521(3) 0.756(4) 0.6322(8) 0.212(12) Uani 0.32(3) 1 d D . P D 2
N1A N 0.5225(7) 0.7944(7) 0.4348(2) 0.086(4) Uani 1 1 d . . . . .
N1B N 0.4158(6) 0.5162(7) 0.4557(2) 0.079(4) Uani 1 1 d . . . . .
N1C N 0.5688(6) 0.7217(6) 0.5190(2) 0.079(4) Uani 1 1 d . . . . .
N1D N 0.4687(6) 0.6375(6) 0.5559(2) 0.077(4) Uani 1 1 d . . . . .
C1A C 0.4086(13) 0.7802(14) 0.3775(4) 0.129(8) Uani 1 1 d . . . . .
H1A H 0.373235 0.757403 0.369082 0.155 Uiso 1 1 calc R U . . .
C1B C 0.3150(11) 0.3414(10) 0.4970(4) 0.116(7) Uani 1 1 d . . . . .
H1B H 0.302120 0.323356 0.510016 0.139 Uiso 1 1 calc R U . . .
C1C C 0.6298(13) 0.9048(11) 0.5534(5) 0.159(12) Uani 1 1 d . . . . .
H1C H 0.629203 0.942530 0.555078 0.190 Uiso 1 1 calc R U . . .
C1D C 0.4651(11) 0.4588(9) 0.5351(3) 0.103(6) Uani 1 1 d . . . . .
H1D H 0.443505 0.418235 0.529343 0.124 Uiso 1 1 calc R U . . .
C2A C 0.4540(14) 0.8381(16) 0.3737(5) 0.137(9) Uani 1 1 d . . . . .
H2A H 0.452750 0.861778 0.362654 0.164 Uiso 1 1 calc R U . . .
C2B C 0.3041(12) 0.3102(11) 0.4798(6) 0.139(9) Uani 1 1 d . . . . .
H2B H 0.278868 0.266112 0.479548 0.167 Uiso 1 1 calc R U . . .
C2C C 0.6614(17) 0.8882(14) 0.5653(5) 0.191(16) Uani 1 1 d . . . . .
H2C H 0.685113 0.911543 0.576608 0.229 Uiso 1 1 calc R U . . .
C2D C 0.5275(10) 0.4884(11) 0.5408(3) 0.105(6) Uani 1 1 d . . . . .
H2D H 0.553085 0.470156 0.539457 0.125 Uiso 1 1 calc R U . . .
C3A C 0.5014(11) 0.8601(11) 0.3868(3) 0.105(6) Uani 1 1 d . . . . .
H3A H 0.538481 0.899150 0.385388 0.126 Uiso 1 1 calc R U . . .
C3B C 0.3309(12) 0.3443(10) 0.4620(5) 0.130(8) Uani 1 1 d . . . . .
H3B H 0.328802 0.327116 0.449014 0.156 Uiso 1 1 calc R U . . .
C3C C 0.6557(14) 0.8319(12) 0.5591(5) 0.150(11) Uani 1 1 d . . . . .
H3C H 0.675192 0.812899 0.566111 0.179 Uiso 1 1 calc R U . . .
C3D C 0.5481(10) 0.5465(9) 0.5488(3) 0.093(5) Uani 1 1 d . . . . .
H3D H 0.589000 0.573151 0.553647 0.112 Uiso 1 1 calc R U . . .
C4A C 0.4901(8) 0.8188(9) 0.4028(3) 0.092(5) Uani 1 1 d . . . . .
C4B C 0.3612(9) 0.4077(10) 0.4667(3) 0.102(6) Uani 1 1 d . . . . .
C4C C 0.6211(10) 0.8068(10) 0.5428(3) 0.106(7) Uani 1 1 d . . . . .
C4D C 0.5002(8) 0.5613(8) 0.5486(3) 0.078(4) Uani 1 1 d . . . . .
C5A C 0.5360(9) 0.8315(9) 0.4196(3) 0.087(5) Uani 1 1 d . . . . .
H5A H 0.575874 0.867835 0.418974 0.105 Uiso 1 1 calc R U . . .
C5B C 0.3970(8) 0.4600(11) 0.4526(3) 0.089(5) Uani 1 1 d . . . . .
H5B H 0.406595 0.449606 0.439789 0.107 Uiso 1 1 calc R U . . .
C5C C 0.6086(9) 0.7511(9) 0.5336(3) 0.086(5) Uani 1 1 d . . . . .
H5C H 0.631382 0.732388 0.538472 0.104 Uiso 1 1 calc R U . . .
C5D C 0.5087(9) 0.6175(8) 0.5571(3) 0.083(5) Uani 1 1 d . . . . .
H5D H 0.546374 0.642783 0.564251 0.100 Uiso 1 1 calc R U . . .
C6A C 0.5734(5) 0.8051(6) 0.44712(19) 0.079(4) Uani 1 1 d G . . . .
C7A C 0.5679(4) 0.8039(6) 0.46804(19) 0.083(5) Uani 1 1 d G . . . .
C8A C 0.6186(6) 0.8163(6) 0.48013(16) 0.108(6) Uani 1 1 d G . . . .
H8A H 0.614876 0.815432 0.494430 0.129 Uiso 1 1 calc R U . . .
C9A C 0.6748(5) 0.8298(7) 0.4713(2) 0.125(8) Uani 1 1 d G . . . .
H9A H 0.709489 0.838175 0.479544 0.150 Uiso 1 1 calc R U . . .
C10A C 0.6803(5) 0.8310(7) 0.4504(2) 0.125(8) Uani 1 1 d G . . . .
C11A C 0.6296(6) 0.8186(7) 0.43827(16) 0.111(6) Uani 1 1 d G . . . .
H11A H 0.633333 0.819466 0.423970 0.133 Uiso 1 1 calc R U . . .
C6B C 0.4538(9) 0.5581(10) 0.4405(3) 0.089(5) Uani 1 1 d . . . . .
C6C C 0.5713(8) 0.6711(8) 0.5098(2) 0.069(4) Uani 1 1 d . . . . .
C7B C 0.4505(8) 0.6101(8) 0.4350(3) 0.078(5) Uani 1 1 d . . . . .
C7C C 0.5186(8) 0.6202(8) 0.5018(2) 0.074(4) Uani 1 1 d . . . . .
C8B C 0.4881(10) 0.6489(10) 0.4207(4) 0.109(7) Uani 1 1 d . . . . .
H8B H 0.486007 0.685282 0.417657 0.131 Uiso 1 1 calc R U . . .
C8C C 0.5243(9) 0.5724(9) 0.4933(3) 0.091(5) Uani 1 1 d . . . . .
H8C H 0.487654 0.536498 0.488679 0.109 Uiso 1 1 calc R U . . .
C9B C 0.5307(11) 0.6377(11) 0.4098(4) 0.129(7) Uani 1 1 d . . . . .
H9B H 0.553150 0.662649 0.398542 0.155 Uiso 1 1 calc R U . . .
C9C C 0.5801(10) 0.5743(10) 0.4911(3) 0.106(6) Uani 1 1 d . . . . .
H9C H 0.582115 0.540085 0.485571 0.128 Uiso 1 1 calc R U . . .
C10B C 0.5382(12) 0.5891(13) 0.4162(4) 0.146(9) Uani 1 1 d . . . . .
C10C C 0.6339(9) 0.6282(10) 0.4972(3) 0.102(6) Uani 1 1 d D . . . .
C10D C 0.5245(12) 0.7496(9) 0.5983(2) 0.207(19) Uani 1 1 d DG . . . .
C11D C 0.5109(10) 0.6987(7) 0.5861(2) 0.135(9) Uani 1 1 d G . . . .
H11D H 0.520877 0.668302 0.590627 0.162 Uiso 1 1 calc R U . . .
C6D C 0.4828(7) 0.6921(5) 0.56744(17) 0.091(5) Uani 1 1 d G . . . .
C7D C 0.4682(7) 0.7366(6) 0.56089(15) 0.086(5) Uani 1 1 d G . . . .
C8D C 0.4818(9) 0.7875(7) 0.5730(2) 0.138(10) Uani 1 1 d G . . . .
H8D H 0.471877 0.817882 0.568552 0.166 Uiso 1 1 calc R U . . .
C9D C 0.5100(12) 0.7941(8) 0.5917(2) 0.199(17) Uani 1 1 d G . . . .
H9D H 0.519271 0.828883 0.600038 0.239 Uiso 1 1 calc R U . . .
C11B C 0.5009(10) 0.5493(10) 0.4314(4) 0.112(6) Uani 1 1 d . . . . .
H11B H 0.506899 0.516215 0.435827 0.134 Uiso 1 1 calc R U . . .
C11C C 0.6278(9) 0.6749(9) 0.5065(3) 0.090(5) Uani 1 1 d . . . . .
H11C H 0.664491 0.711320 0.510759 0.108 Uiso 1 1 calc R U . . .
C12A C 0.7332(11) 0.8345(13) 0.4427(3) 0.164(8) Uani 1 1 d D . . . .
C12B C 0.5838(15) 0.5784(11) 0.4079(5) 0.226(12) Uani 1 1 d D . . . .
C12C C 0.6959(9) 0.6347(10) 0.4936(3) 0.145(6) Uani 1 1 d D . . . .
C12D C 0.5557(15) 0.7544(13) 0.6178(4) 0.217(10) Uani 1 1 d D . . . .
P1 P 0.7202(4) 0.7058(4) 0.56950(13) 0.144(3) Uani 1 1 d . . . . .
F1 F 0.6852(8) 0.6773(8) 0.5492(2) 0.175(6) Uani 1 1 d . . . . .
F2 F 0.6810(10) 0.6377(7) 0.5784(3) 0.200(8) Uani 1 1 d . . . . .
F3 F 0.7683(11) 0.6913(13) 0.5642(4) 0.244(11) Uani 1 1 d . . . . .
F4 F 0.7563(9) 0.7694(8) 0.5600(4) 0.205(8) Uani 1 1 d . . . . .
F5 F 0.6655(9) 0.7154(11) 0.5754(3) 0.198(7) Uani 1 1 d . . . . .
F6 F 0.7523(10) 0.7301(9) 0.5899(3) 0.210(9) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
_geom_angle_publ_flag
Cu2 Cu1 Cu2 119.84(3) 2_665 3_565 ?
Cu2 Cu1 Cu2 119.84(3) 3_565 . ?
Cu2 Cu1 Cu2 119.84(3) 2_665 . ?
Cu2 Cu1 S1 92.31(18) 3_565 . ?
Cu2 Cu1 S1 92.31(18) . . ?
Cu2 Cu1 S1 92.31(18) 2_665 . ?
S2D Cu1 Cu2 170.2(3) . 3_565 ?
S2D Cu1 Cu2 66.08(11) 2_665 2_665 ?
S2D Cu1 Cu2 53.76(11) . 2_665 ?
S2D Cu1 Cu2 53.76(11) 3_565 . ?
S2D Cu1 Cu2 66.08(11) 3_565 3_565 ?
S2D Cu1 Cu2 170.2(3) 3_565 2_665 ?
S2D Cu1 Cu2 170.2(3) 2_665 . ?
S2D Cu1 Cu2 53.76(11) 2_665 3_565 ?
S2D Cu1 Cu2 66.08(11) . . ?
S2D Cu1 S1 95.3(2) . . ?
S2D Cu1 S1 95.3(2) 3_565 . ?
S2D Cu1 S1 95.3(2) 2_665 . ?
S2D Cu1 S2D 119.16(7) 2_665 . ?
S2D Cu1 S2D 119.16(7) 2_665 3_565 ?
S2D Cu1 S2D 119.16(7) 3_565 . ?
Cu1 Cu2 S2D 49.89(9) . . ?
S2C Cu2 Cu1 110.6(2) . . ?
S2C Cu2 S2D 97.89(16) . . ?
S2D Cu2 Cu1 54.07(11) 3_565 . ?
S2D Cu2 S2C 115.17(18) 3_565 . ?
S2D Cu2 S2D 103.45(19) 3_565 . ?
N1D Cu2 Cu1 119.9(5) . . ?
N1D Cu2 S2C 109.6(4) . . ?
N1D Cu2 S2D 82.1(4) . . ?
N1D Cu2 S2D 133.4(4) . 3_565 ?
Cu6 Cu3 S2B 51.10(11) . . ?
S2A Cu3 Cu6 106.38(15) 3_565 . ?
S2A Cu3 S2B 98.58(16) 3_565 . ?
S2A Cu3 S2C 114.11(18) 3_565 . ?
S2C Cu3 Cu6 55.58(13) . . ?
S2C Cu3 S2B 105.16(16) . . ?
N1B Cu3 Cu6 120.6(5) . . ?
N1B Cu3 S2A 115.9(5) . 3_565 ?
N1B Cu3 S2B 82.0(5) . . ?
N1B Cu3 S2C 127.5(4) . . ?
Cu6 Cu4 S2C 51.51(12) . . ?
S2A Cu4 Cu6 55.38(12) . . ?
S2A Cu4 S2C 105.26(17) . . ?
S2D Cu4 Cu6 110.19(14) . . ?
S2D Cu4 S2A 117.23(17) . . ?
S2D Cu4 S2C 100.16(16) . . ?
N1C Cu4 Cu6 118.6(5) . . ?
N1C Cu4 S2A 122.6(4) . . ?
N1C Cu4 S2C 82.6(4) . . ?
N1C Cu4 S2D 116.9(4) . . ?
Cu6 Cu5 S2A 50.94(11) . . ?
S2B Cu5 Cu6 55.09(13) . . ?
S2B Cu5 Cu6 108.03(14) 2_665 . ?
S2B Cu5 S2A 104.45(16) . . ?
S2B Cu5 S2A 98.59(16) 2_665 . ?
S2B Cu5 S2B 116.5(2) . 2_665 ?
N1A Cu5 Cu6 118.6(5) . . ?
N1A Cu5 S2A 82.0(5) . . ?
N1A Cu5 S2B 117.0(4) . 2_665 ?
N1A Cu5 S2B 124.3(4) . . ?
Cu3 Cu6 Cu4 118.45(12) . . ?
Cu3 Cu6 Cu5 118.71(11) . . ?
Cu4 Cu6 Cu5 119.14(11) . . ?
S1 Cu6 Cu3 97.52(9) . . ?
S1 Cu6 Cu4 95.13(18) . . ?
S1 Cu6 Cu5 96.60(17) . . ?
S2A Cu6 Cu3 161.96(14) . . ?
S2A Cu6 Cu4 53.90(13) . . ?
S2A Cu6 Cu5 65.29(13) . . ?
S2A Cu6 S1 99.44(13) . . ?
S2A Cu6 S2C 116.59(18) . . ?
S2B Cu6 Cu3 65.65(13) . . ?
S2B Cu6 Cu4 162.42(15) . . ?
S2B Cu6 Cu5 53.13(13) . . ?
S2B Cu6 S1 101.3(2) . . ?
S2B Cu6 S2A 116.45(18) . . ?
S2B Cu6 S2C 117.54(17) . . ?
S2C Cu6 Cu3 53.80(13) . . ?
S2C Cu6 Cu4 64.71(13) . . ?
S2C Cu6 Cu5 162.40(15) . . ?
S2C Cu6 S1 100.17(19) . . ?
Cu6 S1 Cu1 109.90(18) . . ?
Cu6 S1 Cu1 109.90(18) 3_565 . ?
Cu6 S1 Cu1 109.90(18) 2_665 . ?
Cu6 S1 Cu6 109.04(18) 3_565 . ?
Cu6 S1 Cu6 109.04(18) 2_665 . ?
Cu6 S1 Cu6 109.04(18) 2_665 3_565 ?
C4A S1A C1A 91.1(12) . . ?
C1B S1B C4B 93.1(13) . . ?
C1C S1C C4C 90.8(11) . . ?
C1D S1D C4D 92.1(10) . . ?
Cu3 S2A Cu4 124.1(2) 2_665 . ?
Cu3 S2A Cu5 78.96(15) 2_665 . ?
Cu3 S2A Cu6 114.28(19) 2_665 . ?
Cu4 S2A Cu5 134.43(19) . . ?
Cu4 S2A Cu6 70.72(15) . . ?
Cu6 S2A Cu5 63.77(13) . . ?
C7A S2A Cu3 116.8(4) . 2_665 ?
C7A S2A Cu4 109.7(4) . . ?
C7A S2A Cu5 86.5(5) . . ?
C7A S2A Cu6 112.8(4) . . ?
Cu5 S2B Cu3 79.18(15) 3_565 . ?
Cu5 S2B Cu3 134.9(2) . . ?
Cu5 S2B Cu5 122.9(2) . 3_565 ?
Cu5 S2B Cu6 71.78(15) . . ?
Cu5 S2B Cu6 112.48(19) 3_565 . ?
Cu6 S2B Cu3 63.25(13) . . ?
C7B S2B Cu3 87.4(7) . . ?
C7B S2B Cu5 116.8(6) . 3_565 ?
C7B S2B Cu5 109.9(6) . . ?
C7B S2B Cu6 115.2(6) . . ?
Cu2 S2C Cu4 78.95(15) . . ?
Cu2 S2C Cu6 114.61(18) . . ?
Cu3 S2C Cu2 124.8(2) . . ?
Cu3 S2C Cu4 134.3(2) . . ?
Cu3 S2C Cu6 70.62(15) . . ?
Cu6 S2C Cu4 63.78(12) . . ?
C7C S2C Cu2 119.2(5) . . ?
C7C S2C Cu3 106.7(6) . . ?
C7C S2C Cu4 87.7(6) . . ?
C7C S2C Cu6 111.2(5) . . ?
Cu1 S2D Cu2 64.03(10) . . ?
Cu2 S2D Cu1 72.16(13) 2_665 . ?
Cu2 S2D Cu2 136.18(19) 2_665 . ?
Cu2 S2D Cu4 122.43(19) 2_665 . ?
Cu4 S2D Cu1 116.4(3) . . ?
Cu4 S2D Cu2 78.89(15) . . ?
C7D S2D Cu1 114.9(6) . . ?
C7D S2D Cu2 112.3(5) . 2_665 ?
C7D S2D Cu2 87.7(4) . . ?
C7D S2D Cu4 112.9(5) . . ?
C5A N1A Cu5 127.4(13) . . ?
C5A N1A C6A 115.3(15) . . ?
C6A N1A Cu5 116.4(10) . . ?
C5B N1B Cu3 126.3(13) . . ?
C5B N1B C6B 116.1(15) . . ?
C6B N1B Cu3 116.7(12) . . ?
C5C N1C Cu4 125.5(13) . . ?
C5C N1C C6C 117.0(14) . . ?
C6C N1C Cu4 117.0(10) . . ?
C5D N1D Cu2 125.3(12) . . ?
C5D N1D C6D 116.7(14) . . ?
C6D N1D Cu2 116.4(10) . . ?
S1A C1A H1A 124.4 . . ?
C2A C1A S1A 111(2) . . ?
C2A C1A H1A 124.4 . . ?
S1B C1B H1B 125.4 . . ?
C2B C1B S1B 109(2) . . ?
C2B C1B H1B 125.4 . . ?
S1C C1C H1C 123.1 . . ?
C2C C1C S1C 113.8(18) . . ?
C2C C1C H1C 123.1 . . ?
S1D C1D H1D 123.9 . . ?
C2D C1D S1D 112.2(15) . . ?
C2D C1D H1D 123.9 . . ?
C1A C2A H2A 122.7 . . ?
C1A C2A C3A 115(3) . . ?
C3A C2A H2A 122.7 . . ?
C1B C2B H2B 121.0 . . ?
C1B C2B C3B 118(2) . . ?
C3B C2B H2B 121.0 . . ?
C1C C2C H2C 124.4 . . ?
C1C C2C C3C 111(2) . . ?
C3C C2C H2C 124.4 . . ?
C1D C2D H2D 123.5 . . ?
C3D C2D C1D 113.0(18) . . ?
C3D C2D H2D 123.5 . . ?
C2A C3A H3A 123.9 . . ?
C2A C3A C4A 112(2) . . ?
C4A C3A H3A 123.9 . . ?
C2B C3B H3B 125.8 . . ?
C4B C3B C2B 108(2) . . ?
C4B C3B H3B 125.8 . . ?
C2C C3C H3C 122.3 . . ?
C4C C3C C2C 115(2) . . ?
C4C C3C H3C 122.3 . . ?
C2D C3D H3D 124.6 . . ?
C2D C3D C4D 110.7(17) . . ?
C4D C3D H3D 124.6 . . ?
C3A C4A S1A 110.7(17) . . ?
C3A C4A C5A 123.4(18) . . ?
C5A C4A S1A 125.7(14) . . ?
C3B C4B S1B 111(2) . . ?
C3B C4B C5B 126(2) . . ?
C5B C4B S1B 122.3(15) . . ?
C3C C4C S1C 108.6(16) . . ?
C3C C4C C5C 126.4(19) . . ?
C5C C4C S1C 125.0(15) . . ?
C3D C4D S1D 112.0(14) . . ?
C3D C4D C5D 121.6(17) . . ?
C5D C4D S1D 126.1(13) . . ?
N1A C5A C4A 121.9(17) . . ?
N1A C5A H5A 119.1 . . ?
C4A C5A H5A 119.1 . . ?
N1B C5B C4B 126.8(17) . . ?
N1B C5B H5B 116.6 . . ?
C4B C5B H5B 116.6 . . ?
N1C C5C C4C 127.2(17) . . ?
N1C C5C H5C 116.4 . . ?
C4C C5C H5C 116.4 . . ?
N1D C5D C4D 125.2(17) . . ?
N1D C5D H5D 117.4 . . ?
C4D C5D H5D 117.4 . . ?
C7A C6A N1A 120.1(10) . . ?
C7A C6A C11A 120.0 . . ?
C11A C6A N1A 119.9(10) . . ?
C6A C7A S2A 124.7(7) . . ?
C8A C7A S2A 114.9(7) . . ?
C8A C7A C6A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C7A C8A C9A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C12A C10A C9A 116.8(13) . . ?
C12A C10A C11A 122.4(14) . . ?
C6A C11A H11A 120.0 . . ?
C10A C11A C6A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
N1B C6B C11B 118.9(18) . . ?
C7B C6B N1B 122.8(15) . . ?
C7B C6B C11B 118.1(19) . . ?
C7C C6C N1C 121.9(14) . . ?
C11C C6C N1C 120.0(15) . . ?
C11C C6C C7C 117.7(15) . . ?
C6B C7B S2B 122.2(14) . . ?
C8B C7B S2B 117.0(15) . . ?
C8B C7B C6B 120.7(17) . . ?
C6C C7C S2C 122.6(12) . . ?
C8C C7C S2C 118.4(14) . . ?
C8C C7C C6C 118.9(14) . . ?
C7B C8B H8B 118.8 . . ?
C7B C8B C9B 122(2) . . ?
C9B C8B H8B 118.8 . . ?
C7C C8C H8C 118.4 . . ?
C9C C8C C7C 123.2(18) . . ?
C9C C8C H8C 118.4 . . ?
C8B C9B H9B 121.3 . . ?
C10B C9B C8B 117(2) . . ?
C10B C9B H9B 121.3 . . ?
C8C C9C H9C 121.0 . . ?
C8C C9C C10C 118.0(17) . . ?
C10C C9C H9C 121.0 . . ?
C9B C10B C11B 121(2) . . ?
C9B C10B C12B 122(2) . . ?
C11B C10B C12B 118(2) . . ?
C9C C10C C12C 120.0(18) . . ?
C11C C10C C9C 118.6(16) . . ?
C11C C10C C12C 121.4(19) . . ?
C11D C10D C9D 120.0 . . ?
C11D C10D C12D 117.1(12) . . ?
C9D C10D C12D 122.9(13) . . ?
C10D C11D H11D 120.0 . . ?
C6D C11D C10D 120.0 . . ?
C6D C11D H11D 120.0 . . ?
C11D C6D N1D 117.0(9) . . ?
C11D C6D C7D 120.0 . . ?
C7D C6D N1D 123.0(9) . . ?
C6D C7D S2D 122.6(7) . . ?
C6D C7D C8D 120.0 . . ?
C8D C7D S2D 117.2(7) . . ?
C7D C8D H8D 120.0 . . ?
C9D C8D C7D 120.0 . . ?
C9D C8D H8D 120.0 . . ?
C10D C9D H9D 120.0 . . ?
C8D C9D C10D 120.0 . . ?
C8D C9D H9D 120.0 . . ?
C6B C11B H11B 119.9 . . ?
C10B C11B C6B 120(2) . . ?
C10B C11B H11B 119.9 . . ?
C6C C11C C10C 123.2(17) . . ?
C6C C11C H11C 118.4 . . ?
C10C C11C H11C 118.4 . . ?
F1A C12A C10A 114(3) . . ?
F2A C12A F1A 93(3) . . ?
F2A C12A F3A 98(3) . . ?
F2A C12A C10A 130(3) . . ?
F3A C12A F1A 93(3) . . ?
F3A C12A C10A 121(3) . . ?
F4A C12A F6A 106(3) . . ?
F4A C12A C10A 122(2) . . ?
F5A C12A F4A 111(3) . . ?
F5A C12A F6A 89(2) . . ?
F5A C12A C10A 111(2) . . ?
C10A C12A F6A 112(2) . . ?
F1B C12B F2B 97(2) . . ?
F1B C12B C10B 112(3) . . ?
F2B C12B C10B 115(3) . . ?
F3B C12B F1B 99(3) . . ?
F3B C12B F2B 104(2) . . ?
F3B C12B C10B 125(3) . . ?
F4B C12B F6B 82(6) . . ?
F4B C12B C10B 113(5) . . ?
F5B C12B F4B 108(6) . . ?
F5B C12B F6B 94(7) . . ?
F5B C12B C10B 138(4) . . ?
F6B C12B C10B 101(4) . . ?
F1C C12C C10C 118(3) . . ?
F2C C12C F1C 106(2) . . ?
F2C C12C F3C 101(2) . . ?
F2C C12C C10C 117(2) . . ?
F3C C12C F1C 99(2) . . ?
F3C C12C C10C 113(2) . . ?
F4C C12C F5C 106(4) . . ?
F4C C12C C10C 110(3) . . ?
F5C C12C C10C 106(2) . . ?
F6C C12C F4C 108(4) . . ?
F6C C12C F5C 102(3) . . ?
F6C C12C C10C 123(3) . . ?
F1D C12D C10D 114(4) . . ?
F2D C12D F1D 102(3) . . ?
F2D C12D C10D 118(2) . . ?
F3D C12D F1D 103(3) . . ?
F3D C12D F2D 101(3) . . ?
F3D C12D C10D 117(3) . . ?
F4D C12D C10D 107(3) . . ?
F5D C12D F4D 84(5) . . ?
F5D C12D C10D 118(4) . . ?
F6D C12D F4D 102(5) . . ?
F6D C12D F5D 129(5) . . ?
F6D C12D C10D 108(4) . . ?
F1 P1 F2 86.2(10) . . ?
F3 P1 F1 91.1(14) . . ?
F3 P1 F2 88.2(13) . . ?
F3 P1 F4 91.6(14) . . ?
F3 P1 F5 175.3(16) . . ?
F3 P1 F6 88.9(15) . . ?
F4 P1 F1 91.2(12) . . ?
F4 P1 F2 177.3(14) . . ?
F4 P1 F5 92.9(12) . . ?
F4 P1 F6 91.9(13) . . ?
F5 P1 F1 87.5(12) . . ?
F5 P1 F2 87.2(13) . . ?
F6 P1 F1 176.9(11) . . ?
F6 P1 F2 90.8(10) . . ?
F6 P1 F5 92.2(14) . . ?
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
Cu1 Cu2 2.677(2) 3_565 ?
Cu1 Cu2 2.677(2) . ?
Cu1 Cu2 2.677(2) 2_665 ?
Cu1 S1 2.729(11) . ?
Cu1 S2D 2.277(4) 2_665 ?
Cu1 S2D 2.277(4) . ?
Cu1 S2D 2.277(4) 3_565 ?
Cu2 S2C 2.316(5) . ?
Cu2 S2D 2.722(5) . ?
Cu2 S2D 2.268(4) 3_565 ?
Cu2 N1D 1.990(14) . ?
Cu3 Cu6 2.657(3) . ?
Cu3 S2A 2.269(5) 3_565 ?
Cu3 S2B 2.711(5) . ?
Cu3 S2C 2.272(5) . ?
Cu3 N1B 1.964(14) . ?
Cu4 Cu6 2.663(4) . ?
Cu4 S2A 2.279(5) . ?
Cu4 S2C 2.683(5) . ?
Cu4 S2D 2.270(5) . ?
Cu4 N1C 1.977(14) . ?
Cu5 Cu6 2.682(3) . ?
Cu5 S2A 2.716(5) . ?
Cu5 S2B 2.259(5) . ?
Cu5 S2B 2.263(5) 2_665 ?
Cu5 N1A 1.985(16) . ?
Cu6 S1 2.473(3) . ?
Cu6 S2A 2.321(5) . ?
Cu6 S2B 2.315(5) . ?
Cu6 S2C 2.323(5) . ?
S1A C1A 1.72(2) . ?
S1A C4A 1.68(2) . ?
S1B C1B 1.70(2) . ?
S1B C4B 1.71(2) . ?
S1C C1C 1.68(2) . ?
S1C C4C 1.74(2) . ?
S1D C1D 1.665(19) . ?
S1D C4D 1.689(18) . ?
S2A C7A 1.791(10) . ?
S2B C7B 1.787(17) . ?
S2C C7C 1.786(16) . ?
S2D C7D 1.769(9) . ?
F1A C12A 1.366(18) . ?
F1B C12B 1.334(18) . ?
F1C C12C 1.334(17) . ?
F1D C12D 1.315(18) . ?
F2A C12A 1.299(18) . ?
F2B C12B 1.344(18) . ?
F2C C12C 1.307(17) . ?
F2D C12D 1.302(18) . ?
F3A C12A 1.328(18) . ?
F3B C12B 1.308(18) . ?
F3C C12C 1.328(17) . ?
F3D C12D 1.293(18) . ?
F4A C12A 1.36(2) . ?
F4B C12B 1.34(2) . ?
F4C C12C 1.32(2) . ?
F4D C12D 1.33(2) . ?
F5A C12A 1.32(2) . ?
F5B C12B 1.32(2) . ?
F5C C12C 1.34(2) . ?
F5D C12D 1.31(2) . ?
F6A C12A 1.38(2) . ?
F6B C12B 1.35(2) . ?
F6C C12C 1.32(2) . ?
F6D C12D 1.30(2) . ?
N1A C5A 1.29(2) . ?
N1A C6A 1.410(17) . ?
N1B C5B 1.25(2) . ?
N1B C6B 1.42(2) . ?
N1C C5C 1.31(2) . ?
N1C C6C 1.42(2) . ?
N1D C5D 1.32(2) . ?
N1D C6D 1.438(16) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.33(3) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.32(3) . ?
C1C H1C 0.9500 . ?
C1C C2C 1.31(3) . ?
C1D H1D 0.9500 . ?
C1D C2D 1.39(3) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.34(3) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.41(4) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.39(3) . ?
C2D H2D 0.9500 . ?
C2D C3D 1.37(3) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.40(2) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.40(3) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.32(3) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.41(2) . ?
C4A C5A 1.50(3) . ?
C4B C5B 1.48(3) . ?
C4C C5C 1.39(3) . ?
C4D C5D 1.42(2) . ?
C5A H5A 0.9500 . ?
C5B H5B 0.9500 . ?
C5C H5C 0.9500 . ?
C5D H5D 0.9500 . ?
C6A C7A 1.3900 . ?
C6A C11A 1.3900 . ?
C7A C8A 1.3900 . ?
C8A H8A 0.9500 . ?
C8A C9A 1.3900 . ?
C9A H9A 0.9500 . ?
C9A C10A 1.3900 . ?
C10A C11A 1.3900 . ?
C10A C12A 1.37(3) . ?
C11A H11A 0.9500 . ?
C6B C7B 1.38(3) . ?
C6B C11B 1.42(3) . ?
C6C C7C 1.39(2) . ?
C6C C11C 1.38(2) . ?
C7B C8B 1.34(3) . ?
C7C C8C 1.38(2) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.42(3) . ?
C8C H8C 0.9500 . ?
C8C C9C 1.37(2) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.37(3) . ?
C9C H9C 0.9500 . ?
C9C C10C 1.40(3) . ?
C10B C11B 1.39(3) . ?
C10B C12B 1.39(4) . ?
C10C C11C 1.38(3) . ?
C10C C12C 1.48(2) . ?
C10D C11D 1.3900 . ?
C10D C9D 1.3900 . ?
C10D C12D 1.48(2) . ?
C11D H11D 0.9500 . ?
C11D C6D 1.3900 . ?
C6D C7D 1.3900 . ?
C7D C8D 1.3900 . ?
C8D H8D 0.9500 . ?
C8D C9D 1.3900 . ?
C9D H9D 0.9500 . ?
C11B H11B 0.9500 . ?
C11C H11C 0.9500 . ?
P1 F1 1.565(17) . ?
P1 F2 1.583(17) . ?
P1 F3 1.45(2) . ?
P1 F4 1.508(17) . ?
P1 F5 1.54(2) . ?
P1 F6 1.530(19) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S2D C7D C6D 79.8(11) . . . . ?
Cu1 S2D C7D C8D -104.5(10) . . . . ?
Cu2 S2C C7C C6C -57.8(14) . . . . ?
Cu2 S2C C7C C8C 118.5(13) . . . . ?
Cu2 S2D C7D C6D 20.0(10) . . . . ?
Cu2 S2D C7D C6D 159.7(9) 2_665 . . . ?
Cu2 S2D C7D C8D -164.3(10) . . . . ?
Cu2 S2D C7D C8D -24.6(11) 2_665 . . . ?
Cu2 N1D C5D C4D -22(2) . . . . ?
Cu2 N1D C6D C11D 157.6(9) . . . . ?
Cu2 N1D C6D C7D -20.9(17) . . . . ?
Cu3 S2A C7A C6A -64.3(8) 2_665 . . . ?
Cu3 S2A C7A C8A 122.7(6) 2_665 . . . ?
Cu3 S2B C7B C6B 15.3(15) . . . . ?
Cu3 S2B C7B C8B -161.9(16) . . . . ?
Cu3 S2C C7C C6C 154.2(12) . . . . ?
Cu3 S2C C7C C8C -29.6(14) . . . . ?
Cu3 N1B C5B C4B -16(3) . . . . ?
Cu3 N1B C6B C7B -28(2) . . . . ?
Cu3 N1B C6B C11B 147.3(16) . . . . ?
Cu4 S2A C7A C6A 147.8(7) . . . . ?
Cu4 S2A C7A C8A -25.2(7) . . . . ?
Cu4 S2C C7C C6C 18.3(13) . . . . ?
Cu4 S2C C7C C8C -165.5(13) . . . . ?
Cu4 S2D C7D C6D -57.0(11) . . . . ?
Cu4 S2D C7D C8D 118.8(9) . . . . ?
Cu4 N1C C5C C4C -19(3) . . . . ?
Cu4 N1C C6C C7C -22.8(18) . . . . ?
Cu4 N1C C6C C11C 149.7(13) . . . . ?
Cu5 S2A C7A C6A 11.5(7) . . . . ?
Cu5 S2A C7A C8A -161.5(6) . . . . ?
Cu5 S2B C7B C6B -61.2(16) 3_565 . . . ?
Cu5 S2B C7B C6B 152.7(14) . . . . ?
Cu5 S2B C7B C8B -24.5(17) . . . . ?
Cu5 S2B C7B C8B 121.6(15) 3_565 . . . ?
Cu5 N1A C5A C4A -24(2) . . . . ?
Cu5 N1A C6A C7A -33.7(14) . . . . ?
Cu5 N1A C6A C11A 148.1(8) . . . . ?
Cu6 S2A C7A C6A 71.1(8) . . . . ?
Cu6 S2A C7A C8A -101.9(6) . . . . ?
Cu6 S2B C7B C6B 74.1(15) . . . . ?
Cu6 S2B C7B C8B -103.2(16) . . . . ?
Cu6 S2C C7C C6C 78.9(13) . . . . ?
Cu6 S2C C7C C8C -104.8(13) . . . . ?
S1A C1A C2A C3A 4(3) . . . . ?
S1A C4A C5A N1A -10(3) . . . . ?
S1B C1B C2B C3B 5(3) . . . . ?
S1B C4B C5B N1B -16(3) . . . . ?
S1C C1C C2C C3C 2(5) . . . . ?
S1C C4C C5C N1C -6(3) . . . . ?
S1D C1D C2D C3D 0(2) . . . . ?
S1D C4D C5D N1D -13(3) . . . . ?
S2A C7A C8A C9A 173.4(9) . . . . ?
S2B C7B C8B C9B -180.0(19) . . . . ?
S2C C7C C8C C9C 179.5(16) . . . . ?
S2D C7D C8D C9D -175.8(13) . . . . ?
N1A C6A C7A S2A 9.2(13) . . . . ?
N1A C6A C7A C8A -178.2(12) . . . . ?
N1A C6A C11A C10A 178.2(12) . . . . ?
N1B C6B C7B S2B 2(3) . . . . ?
N1B C6B C7B C8B 179.1(19) . . . . ?
N1B C6B C11B C10B 179(2) . . . . ?
N1C C6C C7C S2C -3(2) . . . . ?
N1C C6C C7C C8C -179.4(15) . . . . ?
N1C C6C C11C C10C -178.6(18) . . . . ?
N1D C6D C7D S2D -6.0(17) . . . . ?
N1D C6D C7D C8D 178.4(17) . . . . ?
C1A S1A C4A C3A -1.6(17) . . . . ?
C1A S1A C4A C5A -176.6(18) . . . . ?
C1A C2A C3A C4A -5(3) . . . . ?
C1B S1B C4B C3B 0.8(19) . . . . ?
C1B S1B C4B C5B -176.0(17) . . . . ?
C1B C2B C3B C4B -4(3) . . . . ?
C1C S1C C4C C3C 3(2) . . . . ?
C1C S1C C4C C5C -179(2) . . . . ?
C1C C2C C3C C4C 1(5) . . . . ?
C1D S1D C4D C3D -1.0(15) . . . . ?
C1D S1D C4D C5D -175.7(17) . . . . ?
C1D C2D C3D C4D -1(3) . . . . ?
C2A C3A C4A S1A 4(2) . . . . ?
C2A C3A C4A C5A 179(2) . . . . ?
C2B C3B C4B S1B 2(3) . . . . ?
C2B C3B C4B C5B 178(2) . . . . ?
C2C C3C C4C S1C -3(4) . . . . ?
C2C C3C C4C C5C 180(3) . . . . ?
C2D C3D C4D S1D 1(2) . . . . ?
C2D C3D C4D C5D 176.3(17) . . . . ?
C3A C4A C5A N1A 175.4(17) . . . . ?
C3B C4B C5B N1B 168(2) . . . . ?
C3C C4C C5C N1C 171(3) . . . . ?
C3D C4D C5D N1D 173.1(16) . . . . ?
C4A S1A C1A C2A -1(2) . . . . ?
C4B S1B C1B C2B -3(2) . . . . ?
C4C S1C C1C C2C -3(3) . . . . ?
C4D S1D C1D C2D 0.5(17) . . . . ?
C5A N1A C6A C7A 136.4(13) . . . . ?
C5A N1A C6A C11A -41.8(17) . . . . ?
C5B N1B C6B C7B 142.5(19) . . . . ?
C5B N1B C6B C11B -43(2) . . . . ?
C5C N1C C6C C7C 149.1(16) . . . . ?
C5C N1C C6C C11C -38(2) . . . . ?
C5D N1D C6D C11D -36.0(18) . . . . ?
C5D N1D C6D C7D 145.5(14) . . . . ?
C6A N1A C5A C4A 167.6(14) . . . . ?
C6A C7A C8A C9A 0.0 . . . . ?
C7A C6A C11A C10A 0.0 . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C8A C9A C10A C12A -169.7(18) . . . . ?
C9A C10A C11A C6A 0.0 . . . . ?
C9A C10A C12A F1A -45(3) . . . . ?
C9A C10A C12A F2A -161(4) . . . . ?
C9A C10A C12A F3A 64(4) . . . . ?
C9A C10A C12A F4A 12(4) . . . . ?
C9A C10A C12A F5A -122(2) . . . . ?
C9A C10A C12A F6A 140.3(18) . . . . ?
C11A C6A C7A S2A -172.7(10) . . . . ?
C11A C6A C7A C8A 0.0 . . . . ?
C11A C10A C12A F1A 145(3) . . . . ?
C11A C10A C12A F2A 30(5) . . . . ?
C11A C10A C12A F3A -106(4) . . . . ?
C11A C10A C12A F4A -157(3) . . . . ?
C11A C10A C12A F5A 68(3) . . . . ?
C11A C10A C12A F6A -29(2) . . . . ?
C6B N1B C5B C4B 174.7(17) . . . . ?
C6B C7B C8B C9B 3(3) . . . . ?
C6C N1C C5C C4C 170.0(19) . . . . ?
C6C C7C C8C C9C -4(3) . . . . ?
C7B C6B C11B C10B -6(3) . . . . ?
C7B C8B C9B C10B -8(4) . . . . ?
C7C C6C C11C C10C -6(3) . . . . ?
C7C C8C C9C C10C -2(3) . . . . ?
C8B C9B C10B C11B 6(4) . . . . ?
C8B C9B C10B C12B -173(3) . . . . ?
C8C C9C C10C C11C 4(3) . . . . ?
C8C C9C C10C C12C -174.8(19) . . . . ?
C9B C10B C11B C6B 1(4) . . . . ?
C9B C10B C12B F1B 98(4) . . . . ?
C9B C10B C12B F2B -12(5) . . . . ?
C9B C10B C12B F3B -143(4) . . . . ?
C9B C10B C12B F4B -165(6) . . . . ?
C9B C10B C12B F5B 30(12) . . . . ?
C9B C10B C12B F6B -79(5) . . . . ?
C9C C10C C11C C6C -1(3) . . . . ?
C9C C10C C12C F1C 179(3) . . . . ?
C9C C10C C12C F2C -53(4) . . . . ?
C9C C10C C12C F3C 65(3) . . . . ?
C9C C10C C12C F4C 146(4) . . . . ?
C9C C10C C12C F5C -100(4) . . . . ?
C9C C10C C12C F6C 17(4) . . . . ?
C10D C11D C6D N1D -178.5(16) . . . . ?
C10D C11D C6D C7D 0.0 . . . . ?
C11D C10D C9D C8D 0.0 . . . . ?
C11D C10D C12D F1D 72(3) . . . . ?
C11D C10D C12D F2D -48(3) . . . . ?
C11D C10D C12D F3D -169(3) . . . . ?
C11D C10D C12D F4D 129(4) . . . . ?
C11D C10D C12D F5D 36(6) . . . . ?
C11D C10D C12D F6D -122(4) . . . . ?
C11D C6D C7D S2D 175.6(13) . . . . ?
C11D C6D C7D C8D 0.0 . . . . ?
C6D N1D C5D C4D 173.2(15) . . . . ?
C6D C7D C8D C9D 0.0 . . . . ?
C7D C8D C9D C10D 0.0 . . . . ?
C9D C10D C11D C6D 0.0 . . . . ?
C9D C10D C12D F1D -107(3) . . . . ?
C9D C10D C12D F2D 134(2) . . . . ?
C9D C10D C12D F3D 13(4) . . . . ?
C9D C10D C12D F4D -50(4) . . . . ?
C9D C10D C12D F5D -143(6) . . . . ?
C9D C10D C12D F6D 59(5) . . . . ?
C11B C6B C7B S2B -172.9(15) . . . . ?
C11B C6B C7B C8B 4(3) . . . . ?
C11B C10B C12B F1B -81(3) . . . . ?
C11B C10B C12B F2B 169(3) . . . . ?
C11B C10B C12B F3B 38(5) . . . . ?
C11B C10B C12B F4B 16(7) . . . . ?
C11B C10B C12B F5B -149(10) . . . . ?
C11B C10B C12B F6B 102(4) . . . . ?
C11C C6C C7C S2C -175.9(13) . . . . ?
C11C C6C C7C C8C 8(2) . . . . ?
C11C C10C C12C F1C 0(4) . . . . ?
C11C C10C C12C F2C 128(3) . . . . ?
C11C C10C C12C F3C -115(3) . . . . ?
C11C C10C C12C F4C -33(5) . . . . ?
C11C C10C C12C F5C 81(4) . . . . ?
C11C C10C C12C F6C -162(4) . . . . ?
C12A C10A C11A C6A 169.1(18) . . . . ?
C12B C10B C11B C6B 180(3) . . . . ?
C12C C10C C11C C6C 178.7(18) . . . . ?
C12D C10D C11D C6D -179(2) . . . . ?
C12D C10D C9D C8D 179(3) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.92(5)
2 0.08(5)
