#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:09:04 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229789 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/52/7045239.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_7045239
loop_
_publ_author_name
'Fan, Qi-Jia'
'Lin, Yue-Jian'
'Hahn, F. Ekkehardt'
'Jin, Guo-Xin'
_publ_section_title
;
 Host-guest capability of a three-dimensional heterometallic macrocycle.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2240
_journal_page_last               2246
_journal_paper_doi               10.1039/c7dt04453d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C174 H300 Cl4 Cu4 F12 N4 O56 Rh4 S4'
_chemical_formula_weight         4508.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-07 deposited with the CCDC.
2018-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                97.404(2)
_cell_angle_beta                 111.887(2)
_cell_angle_gamma                110.504(2)
_cell_formula_units_Z            1
_cell_length_a                   17.0424(8)
_cell_length_b                   17.8943(9)
_cell_length_c                   20.7290(10)
_cell_measurement_reflns_used    9771
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.21
_cell_measurement_theta_min      2.76
_cell_volume                     5243.8(5)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_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  0.0570
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46876
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        67.497
_diffrn_reflns_theta_max         67.497
_diffrn_reflns_theta_min         2.407
_exptl_absorpt_coefficient_mu    4.490
_exptl_absorpt_correction_T_max  0.384
_exptl_absorpt_correction_T_min  0.222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       block
_exptl_crystal_F_000             2356
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_platon_squeeze_details
; 
 In asymmetric unit of this data, there were disordered 
 solvents (five methanol and one water molecules) which 
 could not be restrained properly. Therefore, SQUEEZE 
 algorithm was used to omit them. 
;
_refine_diff_density_max         2.278
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1136
_refine_ls_number_reflns         17521
_refine_ls_number_restraints     167
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.1237
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1016P)²+120.9903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3516
_refine_ls_wR_factor_ref         0.3610
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12913
_reflns_number_total             17521
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04453d2.cif
_cod_data_source_block           G4_1a
_cod_depositor_comments
'Adding full bibliography for 7045239--7045244.cif.'
_cod_database_code               7045239
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.328
_shelx_estimated_absorpt_t_max   0.482
_platon_squeeze_void_probe_radius 1.20
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
Rh1 Rh 0.70559(7) 0.42294(7) 0.86825(5) 0.0487(3) Uani 1 1 d . . . . .
Rh2 Rh 0.65337(6) -0.02168(7) 0.92638(5) 0.0452(3) Uani 1 1 d . . . . .
Cu1 Cu 0.28011(12) 0.11430(15) 0.45044(10) 0.0564(6) Uani 1 1 d . . . . .
Cu2 Cu 0.77348(13) 0.27149(18) 0.50143(10) 0.0698(8) Uani 1 1 d . . . . .
Cl1 Cl 0.8789(2) 0.2386(2) 0.9038(2) 0.0628(9) Uani 1 1 d . . . . .
Cl2 Cl 0.4669(2) 0.1527(2) 0.8624(2) 0.0554(8) Uani 1 1 d . . . . .
N1 N 0.6523(6) 0.3556(7) 0.7576(5) 0.044(2) Uani 1 1 d . . . . .
N2 N 0.4011(6) 0.0629(7) 0.1883(5) 0.042(2) Uani 1 1 d . . . . .
O1 O 0.6090(5) 0.3118(5) 0.8717(4) 0.0425(19) Uani 1 1 d . . . . .
O2 O 0.7807(6) 0.3492(6) 0.8888(5) 0.048(2) Uani 1 1 d . . . . .
O3 O 0.7482(5) 0.0888(6) 0.9206(4) 0.0441(19) Uani 1 1 d . . . . .
O4 O 0.5780(5) 0.0530(5) 0.9059(4) 0.0410(18) Uani 1 1 d . . . . .
O5 O 0.4033(5) 0.1800(7) 0.5300(4) 0.054(3) Uani 1 1 d . . . . .
O6 O 0.2214(6) 0.1129(7) 0.5135(5) 0.064(3) Uani 1 1 d . . . . .
O7 O 0.7117(6) 0.2818(7) 0.5606(5) 0.062(3) Uani 1 1 d . . . . .
O8 O 0.8948(6) 0.3234(8) 0.5833(5) 0.075(3) Uani 1 1 d . . . . .
O9 O 0.3432(5) 0.1078(6) 0.3919(4) 0.052(2) Uani 1 1 d . . . . .
O10 O 0.1574(6) 0.0437(7) 0.3707(5) 0.060(3) Uani 1 1 d . . . . .
O11 O 0.6516(6) 0.2093(7) 0.4218(5) 0.063(3) Uani 1 1 d . . . . .
O12 O 0.8338(6) 0.2507(9) 0.4440(5) 0.079(4) Uani 1 1 d . . . . .
O13 O 0.2658(8) 0.8031(7) 0.9425(7) 0.079(3) Uani 1 1 d . . . . .
O14 O 0.2506(17) 0.6697(11) 0.9521(9) 0.154(9) Uani 1 1 d . . . . .
O15 O 0.2400(11) 0.7024(13) 0.8413(8) 0.136(7) Uani 1 1 d . . . . .
O16 O 0.2389(14) 0.1822(12) 0.9060(12) 0.157(9) Uani 1 1 d . . . . .
O17 O 0.2848(13) 0.3086(14) 0.9977(10) 0.141(7) Uani 1 1 d . . . . .
O18 O 0.2055(17) 0.2950(16) 0.8711(15) 0.212(13) Uani 1 1 d . . . . .
O19 O 0.2659(12) 0.2395(11) 0.4242(10) 0.121(5) Uani 1 1 d . . . . .
O20 O 0.7818(11) 0.4006(12) 0.4728(10) 0.120(5) Uani 1 1 d . . . . .
S1 S 0.2301(4) 0.7182(3) 0.9057(2) 0.0789(12) Uani 1 1 d . . . . .
S2 S 0.2618(5) 0.2678(5) 0.9268(4) 0.127(3) Uani 1 1 d . . . . .
F1 F 0.0842(11) 0.7027(12) 0.9245(9) 0.173(8) Uani 1 1 d . . . . .
F2 F 0.0758(10) 0.7261(12) 0.8246(9) 0.150(6) Uani 1 1 d . . . . .
F3 F 0.0558(12) 0.6054(10) 0.8367(10) 0.172(8) Uani 1 1 d . . . . .
F4 F 0.4317(13) 0.2921(13) 0.9727(10) 0.162(7) Uani 1 1 d . . . . .
F5 F 0.3662(15) 0.2891(12) 0.8581(10) 0.166(7) Uani 1 1 d . . . . .
F6 F 0.4044(15) 0.3967(10) 0.9380(14) 0.198(10) Uani 1 1 d D . . . .
C1 C 0.6374(8) 0.2575(8) 0.8816(6) 0.039(3) Uani 1 1 d . . . . .
C2 C 0.7366(8) 0.2782(9) 0.8918(6) 0.043(3) Uani 1 1 d . . . . .
C3 C 0.7698(8) 0.2178(8) 0.9004(6) 0.045(3) Uani 1 1 d . . . . .
C4 C 0.7195(8) 0.1436(7) 0.9082(6) 0.037(3) Uani 1 1 d . . . . .
C5 C 0.6209(7) 0.1225(8) 0.8996(5) 0.037(3) Uani 1 1 d . . . . .
C6 C 0.5822(9) 0.1776(9) 0.8814(6) 0.044(3) Uani 1 1 d . . . . .
C7 C 0.5625(10) 0.3112(10) 0.7151(7) 0.055(3) Uani 1 1 d . . . . .
H7 H 0.5202 0.3132 0.7342 0.066 Uiso 1 1 calc R U . . .
C8 C 0.5244(8) 0.2609(8) 0.6435(6) 0.044(3) Uani 1 1 d . . . . .
C9 C 0.5889(9) 0.2637(9) 0.6159(7) 0.048(3) Uani 1 1 d . . . . .
H9 H 0.5669 0.2335 0.5668 0.058 Uiso 1 1 calc R U . . .
C10 C 0.6837(8) 0.3097(9) 0.6595(6) 0.045(3) Uani 1 1 d . . . . .
C11 C 0.7136(8) 0.3564(9) 0.7311(7) 0.047(3) Uani 1 1 d . . . . .
H11 H 0.7788 0.3894 0.7616 0.056 Uiso 1 1 calc R U . . .
C12 C 0.4211(9) 0.2094(9) 0.5943(7) 0.047(3) Uani 1 1 d . . . . .
C13 C 0.3571(9) 0.2002(10) 0.6222(7) 0.057(4) Uani 1 1 d . . . . .
H13 H 0.3799 0.2284 0.6720 0.068 Uiso 1 1 calc R U . . .
C14 C 0.2604(10) 0.1513(11) 0.5804(7) 0.062(4) Uani 1 1 d . . . . .
C15 C 0.1927(10) 0.1359(14) 0.6166(8) 0.082(6) Uani 1 1 d D . . . .
C16 C 0.114(2) 0.162(3) 0.570(2) 0.073(11) Uani 0.49(3) 1 d . U P A 1
H16A H 0.0609 0.1408 0.5807 0.109 Uiso 0.49(3) 1 calc R U P A 1
H16B H 0.0935 0.1371 0.5177 0.109 Uiso 0.49(3) 1 calc R U P A 1
H16C H 0.1402 0.2226 0.5815 0.109 Uiso 0.49(3) 1 calc R U P A 1
C17 C 0.141(4) 0.040(3) 0.598(3) 0.115(19) Uani 0.49(3) 1 d . U P A 1
H17A H 0.1421 0.0133 0.5536 0.172 Uiso 0.49(3) 1 calc R U P A 1
H17B H 0.0761 0.0239 0.5888 0.172 Uiso 0.49(3) 1 calc R U P A 1
H17C H 0.1727 0.0216 0.6381 0.172 Uiso 0.49(3) 1 calc R U P A 1
C18 C 0.233(3) 0.197(4) 0.688(3) 0.12(2) Uani 0.49(3) 1 d . U P A 1
H18A H 0.1864 0.1845 0.7068 0.182 Uiso 0.49(3) 1 calc R U P A 1
H18B H 0.2501 0.2531 0.6828 0.182 Uiso 0.49(3) 1 calc R U P A 1
H18C H 0.2887 0.1930 0.7216 0.182 Uiso 0.49(3) 1 calc R U P A 1
C16' C 0.0929(19) 0.078(3) 0.5603(19) 0.107(16) Uani 0.51(3) 1 d D U P A 2
H16D H 0.0875 0.0218 0.5454 0.161 Uiso 0.51(3) 1 calc R U P A 2
H16E H 0.0770 0.0989 0.5177 0.161 Uiso 0.51(3) 1 calc R U P A 2
H16F H 0.0498 0.0773 0.5813 0.161 Uiso 0.51(3) 1 calc R U P A 2
C17' C 0.232(2) 0.112(3) 0.6854(16) 0.084(13) Uani 0.51(3) 1 d D U P A 2
H17D H 0.1935 0.1099 0.7109 0.126 Uiso 0.51(3) 1 calc R U P A 2
H17E H 0.2966 0.1539 0.7171 0.126 Uiso 0.51(3) 1 calc R U P A 2
H17F H 0.2314 0.0572 0.6724 0.126 Uiso 0.51(3) 1 calc R U P A 2
C18' C 0.196(5) 0.222(2) 0.640(4) 0.15(2) Uani 0.51(3) 1 d D U P A 2
H18D H 0.1438 0.2165 0.6511 0.218 Uiso 0.51(3) 1 calc R U P A 2
H18E H 0.1919 0.2477 0.6004 0.218 Uiso 0.51(3) 1 calc R U P A 2
H18F H 0.2557 0.2579 0.6834 0.218 Uiso 0.51(3) 1 calc R U P A 2
C19 C 0.7521(9) 0.3116(9) 0.6292(6) 0.049(3) Uani 1 1 d . . . . .
C20 C 0.8463(8) 0.3416(9) 0.6753(7) 0.050(3) Uani 1 1 d . . . . .
H20 H 0.8664 0.3598 0.7263 0.060 Uiso 1 1 calc R U . . .
C21 C 0.9149(10) 0.3468(11) 0.6504(7) 0.061(4) Uani 1 1 d . . . . .
C22 C 1.0182(10) 0.3837(12) 0.7052(9) 0.071(5) Uani 1 1 d . . . . .
C23 C 1.0603(13) 0.3289(17) 0.6795(12) 0.107(8) Uani 1 1 d . . . . .
H23A H 1.1289 0.3574 0.7062 0.160 Uiso 1 1 calc R U . . .
H23B H 1.0410 0.3197 0.6272 0.160 Uiso 1 1 calc R U . . .
H23C H 1.0377 0.2749 0.6888 0.160 Uiso 1 1 calc R U . . .
C24 C 1.0645(16) 0.4700(16) 0.6966(15) 0.123(9) Uani 1 1 d . U . . .
H24A H 1.0372 0.5059 0.7095 0.185 Uiso 1 1 calc R U . . .
H24B H 1.0538 0.4636 0.6459 0.185 Uiso 1 1 calc R U . . .
H24C H 1.1321 0.4954 0.7287 0.185 Uiso 1 1 calc R U . . .
C25 C 1.0376(14) 0.388(2) 0.7798(9) 0.131(11) Uani 1 1 d . . . . .
H25A H 1.0085 0.4194 0.7961 0.196 Uiso 1 1 calc R U . . .
H25B H 1.1056 0.4151 0.8107 0.196 Uiso 1 1 calc R U . . .
H25C H 1.0121 0.3307 0.7834 0.196 Uiso 1 1 calc R U . . .
C26 C 0.3395(8) 0.0531(8) 0.2163(6) 0.044(3) Uani 1 1 d . . . . .
H26 H 0.2741 0.0264 0.1846 0.053 Uiso 1 1 calc R U . . .
C27 C 0.3708(8) 0.0819(8) 0.2918(6) 0.043(3) Uani 1 1 d . . . . .
C28 C 0.4656(8) 0.1210(9) 0.3363(7) 0.047(3) Uani 1 1 d . . . . .
H28 H 0.4883 0.1421 0.3873 0.056 Uiso 1 1 calc R U . . .
C29 C 0.5294(8) 0.1303(9) 0.3071(6) 0.046(3) Uani 1 1 d . . . . .
C30 C 0.4934(8) 0.0999(8) 0.2318(7) 0.045(3) Uani 1 1 d . . . . .
H30 H 0.5354 0.1056 0.2109 0.054 Uiso 1 1 calc R U . . .
C31 C 0.3025(8) 0.0727(8) 0.3234(6) 0.042(3) Uani 1 1 d . . . . .
C32 C 0.2077(8) 0.0312(10) 0.2801(7) 0.058(4) Uani 1 1 d . . . . .
H32 H 0.1867 0.0101 0.2293 0.069 Uiso 1 1 calc R U . . .
C33 C 0.1395(8) 0.0176(9) 0.3048(7) 0.050(3) Uani 1 1 d . . . . .
C34 C 0.0340(11) -0.0340(14) 0.2529(8) 0.076(5) Uani 1 1 d . . . . .
C35 C -0.0187(11) 0.0142(15) 0.2655(10) 0.093(6) Uani 1 1 d . U . . .
H35A H -0.0092 0.0238 0.3160 0.140 Uiso 1 1 calc R U . . .
H35B H -0.0858 -0.0180 0.2324 0.140 Uiso 1 1 calc R U . . .
H35C H 0.0046 0.0681 0.2562 0.140 Uiso 1 1 calc R U . . .
C36 C 0.0146(10) -0.0483(16) 0.1730(9) 0.095(7) Uani 1 1 d . U . . .
H36A H -0.0532 -0.0717 0.1420 0.142 Uiso 1 1 calc R U . . .
H36B H 0.0385 -0.0875 0.1602 0.142 Uiso 1 1 calc R U . . .
H36C H 0.0459 0.0050 0.1656 0.142 Uiso 1 1 calc R U . . .
C37 C 0.0042(12) -0.1152(15) 0.2722(11) 0.097(7) Uani 1 1 d . . . . .
H37A H 0.0196 -0.1026 0.3241 0.146 Uiso 1 1 calc R U . . .
H37B H 0.0373 -0.1466 0.2621 0.146 Uiso 1 1 calc R U . . .
H37C H -0.0636 -0.1487 0.2430 0.146 Uiso 1 1 calc R U . . .
C38 C 0.6325(9) 0.1744(9) 0.3578(7) 0.050(3) Uani 1 1 d . . . . .
C39 C 0.6986(9) 0.1735(11) 0.3323(7) 0.059(4) Uani 1 1 d . . . . .
H39 H 0.6764 0.1470 0.2822 0.071 Uiso 1 1 calc R U . . .
C40 C 0.7943(9) 0.2097(11) 0.3774(7) 0.062(4) Uani 1 1 d . . . . .
C41 C 0.8641(10) 0.2059(13) 0.3477(9) 0.074(5) Uani 1 1 d . U . . .
C42 C 0.9310(16) 0.180(2) 0.3996(12) 0.123(9) Uani 1 1 d . U . . .
H42A H 0.9801 0.1827 0.3849 0.185 Uiso 1 1 calc R U . . .
H42B H 0.8968 0.1225 0.3986 0.185 Uiso 1 1 calc R U . . .
H42C H 0.9595 0.2175 0.4490 0.185 Uiso 1 1 calc R U . . .
C43 C 0.8158(13) 0.1445(15) 0.2714(9) 0.098(7) Uani 1 1 d . U . . .
H43A H 0.7703 0.1601 0.2380 0.148 Uiso 1 1 calc R U . . .
H43B H 0.7833 0.0879 0.2728 0.148 Uiso 1 1 calc R U . . .
H43C H 0.8628 0.1461 0.2546 0.148 Uiso 1 1 calc R U . . .
C44 C 0.9156(15) 0.2897(16) 0.3468(13) 0.118(9) Uani 1 1 d . U . . .
H44A H 0.9608 0.3250 0.3967 0.178 Uiso 1 1 calc R U . . .
H44B H 0.8716 0.3133 0.3254 0.178 Uiso 1 1 calc R U . . .
H44C H 0.9490 0.2870 0.3176 0.178 Uiso 1 1 calc R U . . .
C45 C 0.7281(15) 0.5113(11) 0.9603(8) 0.073(5) Uani 1 1 d . . . . .
C46 C 0.8113(13) 0.5303(13) 0.9602(11) 0.093(7) Uani 1 1 d . . . . .
C47 C 0.8027(13) 0.5484(11) 0.8924(13) 0.087(6) Uani 1 1 d . U . . .
C48 C 0.7083(16) 0.5385(11) 0.8529(9) 0.082(5) Uani 1 1 d . U . . .
C49 C 0.6617(12) 0.5163(11) 0.8963(10) 0.074(5) Uani 1 1 d . . . . .
C50 C 0.702(2) 0.4870(17) 1.0196(13) 0.130(10) Uani 1 1 d . . . . .
H50A H 0.7246 0.4456 1.0347 0.195 Uiso 1 1 calc R U . . .
H50B H 0.6340 0.4630 1.0009 0.195 Uiso 1 1 calc R U . . .
H50C H 0.7316 0.5367 1.0615 0.195 Uiso 1 1 calc R U . . .
C51 C 0.8903(19) 0.5249(17) 1.0189(14) 0.140(11) Uani 1 1 d . U . . .
H51A H 0.8676 0.4715 1.0290 0.210 Uiso 1 1 calc R U . . .
H51B H 0.9167 0.5710 1.0631 0.210 Uiso 1 1 calc R U . . .
H51C H 0.9389 0.5287 1.0033 0.210 Uiso 1 1 calc R U . . .
C52 C 0.882(2) 0.570(2) 0.872(2) 0.190(16) Uani 1 1 d . U . . .
H52A H 0.8594 0.5736 0.8221 0.286 Uiso 1 1 calc R U . . .
H52B H 0.9044 0.5268 0.8752 0.286 Uiso 1 1 calc R U . . .
H52C H 0.9328 0.6241 0.9055 0.286 Uiso 1 1 calc R U . . .
C53 C 0.670(3) 0.555(2) 0.7796(16) 0.170(13) Uani 1 1 d . U . . .
H53A H 0.6030 0.5164 0.7510 0.255 Uiso 1 1 calc R U . . .
H53B H 0.7043 0.5468 0.7529 0.255 Uiso 1 1 calc R U . . .
H53C H 0.6766 0.6127 0.7878 0.255 Uiso 1 1 calc R U . . .
C54 C 0.5629(16) 0.4980(15) 0.8756(16) 0.121(9) Uani 1 1 d . U . . .
H54A H 0.5591 0.5483 0.8965 0.182 Uiso 1 1 calc R U . . .
H54B H 0.5360 0.4529 0.8941 0.182 Uiso 1 1 calc R U . . .
H54C H 0.5278 0.4808 0.8224 0.182 Uiso 1 1 calc R U . . .
C55 C 0.6530(10) -0.0402(9) 1.0278(7) 0.053(3) Uani 1 1 d . . . . .
C56 C 0.5896(10) -0.1160(10) 0.9687(7) 0.055(3) Uani 1 1 d . . . . .
C57 C 0.6447(11) -0.1408(9) 0.9399(7) 0.056(3) Uani 1 1 d . . . . .
C58 C 0.7391(10) -0.0788(10) 0.9771(8) 0.059(4) Uani 1 1 d . . . . .
C59 C 0.7443(11) -0.0163(9) 1.0336(7) 0.058(4) Uani 1 1 d . . . . .
C60 C 0.6296(12) 0.0105(10) 1.0754(8) 0.066(4) Uani 1 1 d . . . . .
H60A H 0.6600 0.0100 1.1258 0.100 Uiso 1 1 calc R U . . .
H60B H 0.5614 -0.0137 1.0580 0.100 Uiso 1 1 calc R U . . .
H60C H 0.6520 0.0682 1.0734 0.100 Uiso 1 1 calc R U . . .
C61 C 0.4882(11) -0.1630(10) 0.9482(9) 0.065(4) Uani 1 1 d . . . . .
H61A H 0.4806 -0.2019 0.9769 0.097 Uiso 1 1 calc R U . . .
H61B H 0.4543 -0.1942 0.8962 0.097 Uiso 1 1 calc R U . . .
H61C H 0.4630 -0.1236 0.9578 0.097 Uiso 1 1 calc R U . . .
C62 C 0.6080(13) -0.2174(11) 0.8800(9) 0.076(5) Uani 1 1 d . . . . .
H62A H 0.6578 -0.2166 0.8668 0.113 Uiso 1 1 calc R U . . .
H62B H 0.5553 -0.2195 0.8375 0.113 Uiso 1 1 calc R U . . .
H62C H 0.5867 -0.2667 0.8959 0.113 Uiso 1 1 calc R U . . .
C63 C 0.8229(12) -0.0755(14) 0.9653(11) 0.089(6) Uani 1 1 d . . . . .
H63A H 0.8548 -0.1026 0.9970 0.134 Uiso 1 1 calc R U . . .
H63B H 0.8666 -0.0171 0.9770 0.134 Uiso 1 1 calc R U . . .
H63C H 0.8015 -0.1048 0.9143 0.134 Uiso 1 1 calc R U . . .
C64 C 0.8312(10) 0.0593(11) 1.0870(8) 0.073(5) Uani 1 1 d . U . . .
H64A H 0.8636 0.0889 1.0611 0.109 Uiso 1 1 calc R U . . .
H64B H 0.8728 0.0421 1.1225 0.109 Uiso 1 1 calc R U . . .
H64C H 0.8143 0.0965 1.1124 0.109 Uiso 1 1 calc R U . . .
C65 C 0.1086(18) 0.6848(15) 0.8729(14) 0.104(7) Uani 1 1 d . U . . .
C66 C 0.370(2) 0.3120(14) 0.9257(18) 0.138(10) Uani 1 1 d D U . . .
C67 C 0.5773(13) 0.0481(10) 0.5696(8) 0.069(4) Uani 1 1 d . . . . .
C68 C 0.4849(14) 0.0202(10) 0.5607(8) 0.067(4) Uani 1 1 d . . . . .
C69 C 0.4079(12) -0.0284(11) 0.4919(11) 0.074(5) Uani 1 1 d . . . . .
C70 C 0.3153(18) -0.0552(14) 0.4853(16) 0.102(7) Uani 1 1 d . . . . .
C71 C 0.298(3) -0.038(2) 0.543(2) 0.139(12) Uani 1 1 d . . . . .
H71 H 0.2361 -0.0577 0.5372 0.167 Uiso 1 1 calc R U . . .
C72 C 0.379(3) 0.010(2) 0.613(2) 0.149(15) Uani 1 1 d . . . . .
H72 H 0.3671 0.0212 0.6542 0.179 Uiso 1 1 calc R U . . .
C73 C 0.473(2) 0.0425(17) 0.6248(16) 0.119(9) Uani 1 1 d . . . . .
C74 C 0.553(2) 0.0891(15) 0.6922(10) 0.104(7) Uani 1 1 d . U . . .
H74 H 0.5451 0.1029 0.7345 0.125 Uiso 1 1 calc R U . . .
C75 C 0.642(2) 0.1149(15) 0.6981(12) 0.110(7) Uani 1 1 d . U . . .
H75 H 0.6944 0.1462 0.7443 0.131 Uiso 1 1 calc R U . . .
C76 C 0.6561(18) 0.0964(14) 0.6388(12) 0.101(7) Uani 1 1 d . U . . .
C77 C 0.7431(19) 0.1229(16) 0.6431(16) 0.120(8) Uani 1 1 d . U . . .
H77 H 0.7955 0.1552 0.6892 0.144 Uiso 1 1 calc R U . . .
C78 C 0.760(2) 0.1050(19) 0.5837(19) 0.130(9) Uani 1 1 d . U . . .
H78 H 0.8221 0.1267 0.5895 0.156 Uiso 1 1 calc R U . . .
C79 C 0.181(2) 0.245(2) 0.419(2) 0.158(13) Uani 1 1 d . . . . .
H79A H 0.1471 0.2502 0.3710 0.237 Uiso 1 1 calc R U . . .
H79B H 0.1967 0.2933 0.4571 0.237 Uiso 1 1 calc R U . . .
H79C H 0.1407 0.1937 0.4245 0.237 Uiso 1 1 calc R U . . .
C80 C 0.876(2) 0.462(2) 0.484(2) 0.177(15) Uani 1 1 d . . . . .
H80A H 0.9234 0.4429 0.5090 0.265 Uiso 1 1 calc R U . . .
H80B H 0.8916 0.5168 0.5134 0.265 Uiso 1 1 calc R U . . .
H80C H 0.8738 0.4648 0.4365 0.265 Uiso 1 1 calc R U . . .
C81 C 0.0825(17) 0.234(2) 0.0117(18) 0.156(14) Uani 1 1 d . . . . .
C82 C 0.365(3) 0.586(3) 0.837(3) 0.20(2) Uani 1 1 d D . . . .
O21 O 0.1748(13) 0.2661(11) 0.0659(11) 0.137(7) Uani 1 1 d . . . . .
O22 O 0.3410(16) 0.6410(18) 0.7937(13) 0.181(11) Uani 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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'
Cl Cl 0.3639 0.7018 '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
O2 Rh1 C48 146.3(7) . .
O2 Rh1 O1 76.8(3) . .
C48 Rh1 O1 136.9(7) . .
O2 Rh1 N1 83.8(4) . .
C48 Rh1 N1 98.1(5) . .
O1 Rh1 N1 84.4(4) . .
O2 Rh1 C47 108.3(7) . .
C48 Rh1 C47 39.6(8) . .
O1 Rh1 C47 164.0(6) . .
N1 Rh1 C47 111.0(7) . .
O2 Rh1 C45 117.0(5) . .
C48 Rh1 C45 64.5(6) . .
O1 Rh1 C45 100.5(6) . .
N1 Rh1 C45 159.2(6) . .
C47 Rh1 C45 63.5(8) . .
O2 Rh1 C49 155.8(5) . .
C48 Rh1 C49 38.7(7) . .
O1 Rh1 C49 103.9(6) . .
N1 Rh1 C49 120.4(6) . .
C47 Rh1 C49 65.1(7) . .
C45 Rh1 C49 38.9(6) . .
O2 Rh1 C46 95.3(6) . .
C48 Rh1 C46 65.9(8) . .
O1 Rh1 C46 126.1(8) . .
N1 Rh1 C46 148.6(8) . .
C47 Rh1 C46 39.6(9) . .
C45 Rh1 C46 36.4(8) . .
C49 Rh1 C46 64.4(7) . .
C58 Rh2 N2 111.1(5) . 2_656
C58 Rh2 O3 103.8(5) . .
N2 Rh2 O3 85.2(4) 2_656 .
C58 Rh2 O4 164.0(5) . .
N2 Rh2 O4 84.9(4) 2_656 .
O3 Rh2 O4 76.3(3) . .
C58 Rh2 C56 66.3(6) . .
N2 Rh2 C56 112.7(5) 2_656 .
O3 Rh2 C56 161.5(4) . .
O4 Rh2 C56 108.8(5) . .
C58 Rh2 C57 39.0(6) . .
N2 Rh2 C57 94.4(5) 2_656 .
O3 Rh2 C57 139.4(5) . .
O4 Rh2 C57 144.3(5) . .
C56 Rh2 C57 39.2(6) . .
C58 Rh2 C59 40.2(6) . .
N2 Rh2 C59 151.0(5) 2_656 .
O3 Rh2 C59 96.7(5) . .
O4 Rh2 C59 123.8(5) . .
C56 Rh2 C59 65.4(5) . .
C57 Rh2 C59 65.5(5) . .
C58 Rh2 C55 65.7(6) . .
N2 Rh2 C55 151.4(5) 2_656 .
O3 Rh2 C55 123.4(4) . .
O4 Rh2 C55 100.5(5) . .
C56 Rh2 C55 38.9(5) . .
C57 Rh2 C55 64.9(6) . .
C59 Rh2 C55 38.2(6) . .
O9 Cu1 O6 174.0(5) . .
O9 Cu1 O5 86.0(3) . .
O6 Cu1 O5 92.2(4) . .
O9 Cu1 O10 93.3(4) . .
O6 Cu1 O10 88.3(4) . .
O5 Cu1 O10 177.3(5) . .
O11 Cu2 O8 174.2(6) . .
O11 Cu2 O12 92.6(4) . .
O8 Cu2 O12 87.1(4) . .
O11 Cu2 O7 86.9(4) . .
O8 Cu2 O7 92.8(4) . .
O12 Cu2 O7 174.3(6) . .
O11 Cu2 O20 91.4(6) . .
O8 Cu2 O20 94.4(6) . .
O12 Cu2 O20 92.5(6) . .
O7 Cu2 O20 93.1(5) . .
C7 N1 C11 119.0(11) . .
C7 N1 Rh1 122.4(8) . .
C11 N1 Rh1 118.5(8) . .
C30 N2 C26 120.7(10) . .
C30 N2 Rh2 121.4(8) . 2_656
C26 N2 Rh2 117.8(7) . 2_656
C1 O1 Rh1 114.8(8) . .
C2 O2 Rh1 115.3(8) . .
C4 O3 Rh2 116.2(7) . .
C5 O4 Rh2 115.1(7) . .
C12 O5 Cu1 125.8(8) . .
C14 O6 Cu1 127.2(9) . .
C19 O7 Cu2 125.1(8) . .
C21 O8 Cu2 127.9(9) . .
C31 O9 Cu1 124.9(7) . .
C33 O10 Cu1 125.9(8) . .
C38 O11 Cu2 126.6(8) . .
C40 O12 Cu2 126.9(9) . .
C80 O20 Cu2 116.4(19) . .
O13 S1 O14 113.8(9) . .
O13 S1 O15 114.8(11) . .
O14 S1 O15 116.8(13) . .
O13 S1 C65 102.2(10) . .
O14 S1 C65 103.7(15) . .
O15 S1 C65 103.0(10) . .
O17 S2 O16 120.3(15) . .
O17 S2 O18 114.1(17) . .
O16 S2 O18 114.3(14) . .
O17 S2 C66 101.2(14) . .
O16 S2 C66 101.5(14) . .
O18 S2 C66 101.4(17) . .
O1 C1 C6 123.6(11) . .
O1 C1 C2 117.3(11) . .
C6 C1 C2 119.0(11) . .
O2 C2 C3 125.2(12) . .
O2 C2 C1 115.8(11) . .
C3 C2 C1 119.0(12) . .
C4 C3 C2 121.5(12) . .
C4 C3 Cl1 119.9(10) . .
C2 C3 Cl1 118.6(10) . .
O3 C4 C3 124.5(11) . .
O3 C4 C5 115.7(11) . .
C3 C4 C5 119.8(11) . .
O4 C5 C6 124.1(11) . .
O4 C5 C4 116.7(11) . .
C6 C5 C4 119.0(11) . .
C5 C6 C1 120.7(11) . .
C5 C6 Cl2 121.2(10) . .
C1 C6 Cl2 118.1(9) . .
N1 C7 C8 124.5(12) . .
C7 C8 C9 115.9(11) . .
C7 C8 C12 124.8(11) . .
C9 C8 C12 119.2(11) . .
C10 C9 C8 120.7(11) . .
C9 C10 C11 118.1(11) . .
C9 C10 C19 119.9(11) . .
C11 C10 C19 121.9(11) . .
N1 C11 C10 121.7(11) . .
O5 C12 C13 126.9(12) . .
O5 C12 C8 113.2(10) . .
C13 C12 C8 120.0(11) . .
C12 C13 C14 123.2(13) . .
O6 C14 C13 124.5(12) . .
O6 C14 C15 114.6(12) . .
C13 C14 C15 120.8(12) . .
C16' C15 C17' 117(3) . .
C16' C15 C18' 107(4) . .
C17' C15 C18' 107(3) . .
C18 C15 C17 126(4) . .
C18 C15 C14 114(2) . .
C16' C15 C14 110.2(19) . .
C17' C15 C14 110.3(16) . .
C18' C15 C14 103(3) . .
C17 C15 C14 105(2) . .
C18 C15 C16 100(3) . .
C17 C15 C16 104(3) . .
C14 C15 C16 104.4(17) . .
O7 C19 C20 127.5(11) . .
O7 C19 C10 112.2(10) . .
C20 C19 C10 120.3(11) . .
C19 C20 C21 123.3(12) . .
O8 C21 C20 123.2(12) . .
O8 C21 C22 117.0(13) . .
C20 C21 C22 119.8(12) . .
C25 C22 C21 116.1(16) . .
C25 C22 C24 112.4(19) . .
C21 C22 C24 106.0(16) . .
C25 C22 C23 108.4(18) . .
C21 C22 C23 106.8(13) . .
C24 C22 C23 106.6(19) . .
N2 C26 C27 120.9(10) . .
C28 C27 C26 118.3(11) . .
C28 C27 C31 120.4(11) . .
C26 C27 C31 121.2(10) . .
C27 C28 C29 120.7(12) . .
C30 C29 C28 117.9(11) . .
C30 C29 C38 123.3(11) . .
C28 C29 C38 118.8(11) . .
N2 C30 C29 121.5(11) . .
O9 C31 C32 126.2(11) . .
O9 C31 C27 112.7(10) . .
C32 C31 C27 121.1(11) . .
C31 C32 C33 125.1(12) . .
O10 C33 C32 124.2(11) . .
O10 C33 C34 113.9(11) . .
C32 C33 C34 121.9(12) . .
C35 C34 C37 110.6(16) . .
C35 C34 C36 106.7(16) . .
C37 C34 C36 112.7(18) . .
C35 C34 C33 109.0(15) . .
C37 C34 C33 106.2(14) . .
C36 C34 C33 111.7(13) . .
O11 C38 C39 125.7(12) . .
O11 C38 C29 114.0(10) . .
C39 C38 C29 120.3(11) . .
C40 C39 C38 122.9(12) . .
O12 C40 C39 125.3(13) . .
O12 C40 C41 113.4(12) . .
C39 C40 C41 121.3(12) . .
C44 C41 C42 109.4(18) . .
C44 C41 C43 109.9(17) . .
C42 C41 C43 109.4(18) . .
C44 C41 C40 107.6(16) . .
C42 C41 C40 107.7(15) . .
C43 C41 C40 112.9(13) . .
C46 C45 C49 112.3(18) . .
C46 C45 C50 127(2) . .
C49 C45 C50 121(2) . .
C46 C45 Rh1 72.8(10) . .
C49 C45 Rh1 71.4(9) . .
C50 C45 Rh1 123.6(14) . .
C45 C46 C47 106.9(17) . .
C45 C46 C51 123(3) . .
C47 C46 C51 130(2) . .
C45 C46 Rh1 70.8(10) . .
C47 C46 Rh1 69.1(9) . .
C51 C46 Rh1 121.4(16) . .
C48 C47 C46 107.3(15) . .
C48 C47 C52 130(3) . .
C46 C47 C52 122(3) . .
C48 C47 Rh1 70.0(9) . .
C46 C47 Rh1 71.3(10) . .
C52 C47 Rh1 122.5(18) . .
C49 C48 C47 107.5(16) . .
C49 C48 C53 127(3) . .
C47 C48 C53 125(2) . .
C49 C48 Rh1 72.0(11) . .
C47 C48 Rh1 70.4(11) . .
C53 C48 Rh1 126.0(15) . .
C48 C49 C45 106.0(17) . .
C48 C49 C54 125(2) . .
C45 C49 C54 129(2) . .
C48 C49 Rh1 69.4(10) . .
C45 C49 Rh1 69.7(10) . .
C54 C49 Rh1 123.0(13) . .
C59 C55 C56 109.0(13) . .
C59 C55 C60 123.4(13) . .
C56 C55 C60 127.6(13) . .
C59 C55 Rh2 70.0(7) . .
C56 C55 Rh2 69.6(8) . .
C60 C55 Rh2 124.2(11) . .
C55 C56 C57 107.1(12) . .
C55 C56 C61 124.8(13) . .
C57 C56 C61 127.7(14) . .
C55 C56 Rh2 71.5(8) . .
C57 C56 Rh2 70.4(8) . .
C61 C56 Rh2 128.3(11) . .
C58 C57 C56 108.8(13) . .
C58 C57 C62 125.8(15) . .
C56 C57 C62 125.4(14) . .
C58 C57 Rh2 69.3(8) . .
C56 C57 Rh2 70.4(8) . .
C62 C57 Rh2 125.2(11) . .
C57 C58 C59 107.2(13) . .
C57 C58 C63 128.8(15) . .
C59 C58 C63 124.0(15) . .
C57 C58 Rh2 71.8(8) . .
C59 C58 Rh2 71.2(8) . .
C63 C58 Rh2 123.8(13) . .
C55 C59 C58 107.8(13) . .
C55 C59 C64 126.8(14) . .
C58 C59 C64 125.4(15) . .
C55 C59 Rh2 71.8(8) . .
C58 C59 Rh2 68.6(7) . .
C64 C59 Rh2 124.8(11) . .
F3 C65 F1 107(2) . .
F3 C65 F2 104(2) . .
F1 C65 F2 103(2) . .
F3 C65 S1 116(2) . .
F1 C65 S1 113.3(18) . .
F2 C65 S1 111.3(17) . .
F4 C66 F6 111(3) . .
F4 C66 F5 109(2) . .
F6 C66 F5 99(2) . .
F4 C66 S2 110(2) . .
F6 C66 S2 113(2) . .
F5 C66 S2 114(2) . .
C68 C67 C69 118.9(14) . 2_656
C68 C67 C76 121.7(19) . .
C69 C67 C76 119(2) 2_656 .
C67 C68 C69 120.8(15) . .
C67 C68 C73 117(2) . .
C69 C68 C73 122(2) . .
C68 C69 C67 120.3(16) . 2_656
C68 C69 C70 119(2) . .
C67 C69 C70 121(2) 2_656 .
C71 C70 C78 120(3) . 2_656
C71 C70 C69 122(3) . .
C78 C70 C69 117(3) 2_656 .
C70 C71 C72 118(3) . .
C73 C72 C71 124(3) . .
C74 C73 C72 126(3) . .
C74 C73 C68 119(3) . .
C72 C73 C68 115(3) . .
C75 C74 C73 122(2) . .
C76 C75 C74 121(2) . .
C77 C76 C75 122(3) . .
C77 C76 C67 119(2) . .
C75 C76 C67 120(3) . .
C76 C77 C78 123(3) . .
C77 C78 C70 121(3) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 O2 2.118(9) .
Rh1 C48 2.119(18) .
Rh1 O1 2.122(8) .
Rh1 N1 2.124(10) .
Rh1 C47 2.125(16) .
Rh1 C45 2.130(15) .
Rh1 C49 2.153(18) .
Rh1 C46 2.155(16) .
Rh2 C58 2.113(14) .
Rh2 N2 2.117(10) 2_656
Rh2 O3 2.122(9) .
Rh2 O4 2.135(8) .
Rh2 C56 2.146(15) .
Rh2 C57 2.146(15) .
Rh2 C59 2.149(13) .
Rh2 C55 2.172(12) .
Cu1 O9 1.914(8) .
Cu1 O6 1.917(9) .
Cu1 O5 1.924(8) .
Cu1 O10 1.933(9) .
Cu2 O11 1.905(8) .
Cu2 O8 1.911(9) .
Cu2 O12 1.918(10) .
Cu2 O7 1.919(9) .
Cu2 O20 2.43(2) .
Cl1 C3 1.735(13) .
Cl2 C6 1.728(12) .
N1 C7 1.308(17) .
N1 C11 1.346(15) .
N2 C30 1.336(15) .
N2 C26 1.350(15) .
N2 Rh2 2.117(10) 2_656
O1 C1 1.236(15) .
O2 C2 1.252(16) .
O3 C4 1.254(14) .
O4 C5 1.256(15) .
O5 C12 1.245(15) .
O6 C14 1.258(16) .
O7 C19 1.264(14) .
O8 C21 1.274(16) .
O9 C31 1.275(14) .
O10 C33 1.264(15) .
O11 C38 1.257(15) .
O12 C40 1.265(16) .
O13 S1 1.403(13) .
O14 S1 1.406(18) .
O15 S1 1.411(16) .
O16 S2 1.404(19) .
O17 S2 1.393(19) .
O18 S2 1.46(2) .
O19 C79 1.45(3) .
O20 C80 1.50(3) .
S1 C65 1.76(3) .
S2 C66 1.75(3) .
F1 C65 1.33(2) .
F2 C65 1.39(3) .
F3 C65 1.31(3) .
F4 C66 1.33(3) .
F5 C66 1.38(3) .
F6 C66 1.370(18) .
C1 C6 1.408(19) .
C1 C2 1.521(16) .
C2 C3 1.388(19) .
C3 C4 1.372(18) .
C4 C5 1.521(15) .
C5 C6 1.384(18) .
C7 C8 1.402(17) .
C8 C9 1.405(17) .
C8 C12 1.506(17) .
C9 C10 1.376(17) .
C10 C11 1.407(17) .
C10 C19 1.509(16) .
C12 C13 1.386(18) .
C13 C14 1.40(2) .
C14 C15 1.565(19) .
C15 C18 1.46(5) .
C15 C16' 1.516(19) .
C15 C17' 1.518(19) .
C15 C18' 1.53(2) .
C15 C17 1.55(5) .
C15 C16 1.59(4) .
C19 C20 1.378(17) .
C20 C21 1.425(18) .
C21 C22 1.526(19) .
C22 C25 1.44(3) .
C22 C24 1.54(3) .
C22 C23 1.55(3) .
C26 C27 1.405(17) .
C27 C28 1.372(16) .
C27 C31 1.508(16) .
C28 C29 1.402(18) .
C29 C30 1.393(17) .
C29 C38 1.500(17) .
C31 C32 1.369(17) .
C32 C33 1.397(17) .
C33 C34 1.542(19) .
C34 C35 1.51(3) .
C34 C37 1.52(3) .
C34 C36 1.53(2) .
C38 C39 1.414(18) .
C39 C40 1.386(19) .
C40 C41 1.544(19) .
C41 C44 1.45(3) .
C41 C42 1.50(3) .
C41 C43 1.53(2) .
C45 C46 1.34(3) .
C45 C49 1.42(2) .
C45 C50 1.52(3) .
C46 C47 1.45(3) .
C46 C51 1.48(3) .
C47 C48 1.44(3) .
C47 C52 1.50(3) .
C48 C49 1.41(3) .
C48 C53 1.53(3) .
C49 C54 1.47(3) .
C55 C59 1.41(2) .
C55 C56 1.438(19) .
C55 C60 1.51(2) .
C56 C57 1.44(2) .
C56 C61 1.49(2) .
C57 C58 1.42(2) .
C57 C62 1.48(2) .
C58 C59 1.47(2) .
C58 C63 1.52(2) .
C59 C64 1.50(2) .
C67 C68 1.40(3) .
C67 C69 1.42(3) 2_656
C67 C76 1.43(3) .
C68 C69 1.41(2) .
C68 C73 1.45(3) .
C69 C67 1.42(3) 2_656
C69 C70 1.42(3) .
C70 C71 1.34(4) .
C70 C78 1.41(4) 2_656
C71 C72 1.46(5) .
C72 C73 1.41(5) .
C73 C74 1.41(4) .
C74 C75 1.37(4) .
C75 C76 1.36(3) .
C76 C77 1.35(4) .
C77 C78 1.39(4) .
C78 C70 1.41(4) 2_656
C81 O21 1.40(3) .
C82 O22 1.48(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Rh1 O1 C1 C6 -176.1(8) . .
Rh1 O1 C1 C2 1.5(12) . .
Rh1 O2 C2 C3 176.1(9) . .
Rh1 O2 C2 C1 -1.1(12) . .
O1 C1 C2 O2 -0.3(15) . .
C6 C1 C2 O2 177.5(10) . .
O1 C1 C2 C3 -177.7(10) . .
C6 C1 C2 C3 0.1(15) . .
O2 C2 C3 C4 175.5(11) . .
C1 C2 C3 C4 -7.4(16) . .
O2 C2 C3 Cl1 -2.8(16) . .
C1 C2 C3 Cl1 174.3(8) . .
Rh2 O3 C4 C3 -178.0(9) . .
Rh2 O3 C4 C5 0.3(12) . .
C2 C3 C4 O3 -175.5(11) . .
Cl1 C3 C4 O3 2.8(16) . .
C2 C3 C4 C5 6.3(16) . .
Cl1 C3 C4 C5 -175.4(8) . .
Rh2 O4 C5 C6 175.4(8) . .
Rh2 O4 C5 C4 -0.7(11) . .
O3 C4 C5 O4 0.3(14) . .
C3 C4 C5 O4 178.7(10) . .
O3 C4 C5 C6 -176.1(10) . .
C3 C4 C5 C6 2.3(15) . .
O4 C5 C6 C1 174.3(10) . .
C4 C5 C6 C1 -9.6(16) . .
O4 C5 C6 Cl2 -2.3(16) . .
C4 C5 C6 Cl2 173.8(8) . .
O1 C1 C6 C5 -173.9(10) . .
C2 C1 C6 C5 8.5(16) . .
O1 C1 C6 Cl2 2.8(16) . .
C2 C1 C6 Cl2 -174.9(8) . .
C11 N1 C7 C8 2(2) . .
Rh1 N1 C7 C8 -175.1(11) . .
N1 C7 C8 C9 -4(2) . .
N1 C7 C8 C12 179.8(14) . .
C7 C8 C9 C10 4(2) . .
C12 C8 C9 C10 -179.7(13) . .
C8 C9 C10 C11 -3(2) . .
C8 C9 C10 C19 179.6(13) . .
C7 N1 C11 C10 -1(2) . .
Rh1 N1 C11 C10 176.6(11) . .
C9 C10 C11 N1 1(2) . .
C19 C10 C11 N1 179.0(13) . .
Cu1 O5 C12 C13 1(2) . .
Cu1 O5 C12 C8 -177.8(9) . .
C7 C8 C12 O5 169.8(14) . .
C9 C8 C12 O5 -6.5(19) . .
C7 C8 C12 C13 -9(2) . .
C9 C8 C12 C13 174.6(14) . .
O5 C12 C13 C14 3(3) . .
C8 C12 C13 C14 -178.0(15) . .
Cu1 O6 C14 C13 -3(3) . .
Cu1 O6 C14 C15 -179.2(12) . .
C12 C13 C14 O6 -2(3) . .
C12 C13 C14 C15 173.8(17) . .
O6 C14 C15 C18 -165(4) . .
C13 C14 C15 C18 19(4) . .
O6 C14 C15 C16' -1(4) . .
C13 C14 C15 C16' -178(3) . .
O6 C14 C15 C17' 130(2) . .
C13 C14 C15 C17' -47(3) . .
O6 C14 C15 C18' -116(3) . .
C13 C14 C15 C18' 68(4) . .
O6 C14 C15 C17 53(3) . .
C13 C14 C15 C17 -123(3) . .
O6 C14 C15 C16 -56(2) . .
C13 C14 C15 C16 128(2) . .
Cu2 O7 C19 C20 -1(2) . .
Cu2 O7 C19 C10 -179.1(10) . .
C9 C10 C19 O7 13(2) . .
C11 C10 C19 O7 -164.9(14) . .
C9 C10 C19 C20 -165.7(14) . .
C11 C10 C19 C20 16(2) . .
O7 C19 C20 C21 3(3) . .
C10 C19 C20 C21 -178.7(15) . .
Cu2 O8 C21 C20 -4(3) . .
Cu2 O8 C21 C22 177.6(12) . .
C19 C20 C21 O8 0(3) . .
C19 C20 C21 C22 177.9(16) . .
O8 C21 C22 C25 -163(2) . .
C20 C21 C22 C25 19(3) . .
O8 C21 C22 C24 71(2) . .
C20 C21 C22 C24 -107(2) . .
O8 C21 C22 C23 -42(2) . .
C20 C21 C22 C23 139.6(18) . .
C30 N2 C26 C27 0(2) . .
Rh2 N2 C26 C27 -177.5(10) 2_656 .
N2 C26 C27 C28 1(2) . .
N2 C26 C27 C31 178.8(12) . .
C26 C27 C28 C29 -1(2) . .
C31 C27 C28 C29 -179.5(13) . .
C27 C28 C29 C30 1(2) . .
C27 C28 C29 C38 179.3(13) . .
C26 N2 C30 C29 -1(2) . .
Rh2 N2 C30 C29 177.2(10) 2_656 .
C28 C29 C30 N2 0(2) . .
C38 C29 C30 N2 -178.2(13) . .
Cu1 O9 C31 C32 -2(2) . .
Cu1 O9 C31 C27 176.8(9) . .
C28 C27 C31 O9 3.1(19) . .
C26 C27 C31 O9 -175.0(13) . .
C28 C27 C31 C32 -177.7(14) . .
C26 C27 C31 C32 4(2) . .
O9 C31 C32 C33 -3(3) . .
C27 C31 C32 C33 178.0(15) . .
Cu1 O10 C33 C32 5(2) . .
Cu1 O10 C33 C34 -176.9(12) . .
C31 C32 C33 O10 2(3) . .
C31 C32 C33 C34 -176.6(16) . .
O10 C33 C34 C35 50(2) . .
C32 C33 C34 C35 -131.2(17) . .
O10 C33 C34 C37 -68.7(19) . .
C32 C33 C34 C37 109.7(18) . .
O10 C33 C34 C36 168.1(17) . .
C32 C33 C34 C36 -14(3) . .
Cu2 O11 C38 C39 1(2) . .
Cu2 O11 C38 C29 -179.8(10) . .
C30 C29 C38 O11 168.8(14) . .
C28 C29 C38 O11 -9(2) . .
C30 C29 C38 C39 -12(2) . .
C28 C29 C38 C39 170.0(14) . .
O11 C38 C39 C40 2(3) . .
C29 C38 C39 C40 -176.8(16) . .
Cu2 O12 C40 C39 2(3) . .
Cu2 O12 C40 C41 179.3(13) . .
C38 C39 C40 O12 -4(3) . .
C38 C39 C40 C41 178.8(17) . .
O12 C40 C41 C44 -68(2) . .
C39 C40 C41 C44 109(2) . .
O12 C40 C41 C42 49(2) . .
C39 C40 C41 C42 -133(2) . .
O12 C40 C41 C43 170.2(18) . .
C39 C40 C41 C43 -12(3) . .
C49 C45 C46 C47 -1(2) . .
C50 C45 C46 C47 179.4(18) . .
Rh1 C45 C46 C47 60.0(12) . .
C49 C45 C46 C51 -176.4(18) . .
C50 C45 C46 C51 4(3) . .
Rh1 C45 C46 C51 -116(2) . .
C49 C45 C46 Rh1 -60.9(13) . .
C50 C45 C46 Rh1 119(2) . .
C45 C46 C47 C48 0(2) . .
C51 C46 C47 C48 175(2) . .
Rh1 C46 C47 C48 61.1(12) . .
C45 C46 C47 C52 -178(2) . .
C51 C46 C47 C52 -3(4) . .
Rh1 C46 C47 C52 -117(2) . .
C45 C46 C47 Rh1 -61.1(13) . .
C51 C46 C47 Rh1 114(2) . .
C46 C47 C48 C49 1(2) . .
C52 C47 C48 C49 179(2) . .
Rh1 C47 C48 C49 62.8(13) . .
C46 C47 C48 C53 177(2) . .
C52 C47 C48 C53 -5(4) . .
Rh1 C47 C48 C53 -121(2) . .
C46 C47 C48 Rh1 -61.9(13) . .
C52 C47 C48 Rh1 116(3) . .
C47 C48 C49 C45 -1(2) . .
C53 C48 C49 C45 -178(2) . .
Rh1 C48 C49 C45 60.5(12) . .
C47 C48 C49 C54 -178.3(18) . .
C53 C48 C49 C54 5(3) . .
Rh1 C48 C49 C54 -116.5(19) . .
C47 C48 C49 Rh1 -61.8(12) . .
C53 C48 C49 Rh1 122(2) . .
C46 C45 C49 C48 1(2) . .
C50 C45 C49 C48 -178.8(17) . .
Rh1 C45 C49 C48 -60.3(12) . .
C46 C45 C49 C54 178.3(19) . .
C50 C45 C49 C54 -2(3) . .
Rh1 C45 C49 C54 117(2) . .
C46 C45 C49 Rh1 61.7(14) . .
C50 C45 C49 Rh1 -118.6(18) . .
C59 C55 C56 C57 2.6(16) . .
C60 C55 C56 C57 179.9(14) . .
Rh2 C55 C56 C57 61.8(10) . .
C59 C55 C56 C61 176.6(14) . .
C60 C55 C56 C61 -6(2) . .
Rh2 C55 C56 C61 -124.3(15) . .
C59 C55 C56 Rh2 -59.1(10) . .
C60 C55 C56 Rh2 118.1(15) . .
C55 C56 C57 C58 -3.8(16) . .
C61 C56 C57 C58 -177.5(15) . .
Rh2 C56 C57 C58 58.7(10) . .
C55 C56 C57 C62 177.6(14) . .
C61 C56 C57 C62 4(2) . .
Rh2 C56 C57 C62 -119.9(15) . .
C55 C56 C57 Rh2 -62.5(10) . .
C61 C56 C57 Rh2 123.7(16) . .
C56 C57 C58 C59 3.5(16) . .
C62 C57 C58 C59 -177.9(14) . .
Rh2 C57 C58 C59 62.9(10) . .
C56 C57 C58 C63 -178.5(16) . .
C62 C57 C58 C63 0(3) . .
Rh2 C57 C58 C63 -119.1(18) . .
C56 C57 C58 Rh2 -59.4(10) . .
C62 C57 C58 Rh2 119.2(15) . .
C56 C55 C59 C58 -0.5(16) . .
C60 C55 C59 C58 -177.9(13) . .
Rh2 C55 C59 C58 -59.4(9) . .
C56 C55 C59 C64 179.1(14) . .
C60 C55 C59 C64 2(2) . .
Rh2 C55 C59 C64 120.3(15) . .
C56 C55 C59 Rh2 58.8(10) . .
C60 C55 C59 Rh2 -118.5(14) . .
C57 C58 C59 C55 -1.8(16) . .
C63 C58 C59 C55 -180.0(15) . .
Rh2 C58 C59 C55 61.4(10) . .
C57 C58 C59 C64 178.5(14) . .
C63 C58 C59 C64 0(2) . .
Rh2 C58 C59 C64 -118.2(14) . .
C57 C58 C59 Rh2 -63.2(10) . .
C63 C58 C59 Rh2 118.6(17) . .
O13 S1 C65 F3 -179(2) . .
O14 S1 C65 F3 -60(2) . .
O15 S1 C65 F3 62(2) . .
O13 S1 C65 F1 -53(2) . .
O14 S1 C65 F1 65(2) . .
O15 S1 C65 F1 -173(2) . .
O13 S1 C65 F2 62.5(17) . .
O14 S1 C65 F2 -179.0(15) . .
O15 S1 C65 F2 -56.9(19) . .
O17 S2 C66 F4 64(2) . .
O16 S2 C66 F4 -61(2) . .
O18 S2 C66 F4 -179(2) . .
O17 S2 C66 F6 -61(3) . .
O16 S2 C66 F6 174(2) . .
O18 S2 C66 F6 56(3) . .
O17 S2 C66 F5 -173.4(19) . .
O16 S2 C66 F5 62(2) . .
O18 S2 C66 F5 -56(2) . .
C69 C67 C68 C69 2(3) 2_656 .
C76 C67 C68 C69 -179.1(16) . .
C69 C67 C68 C73 -179.3(16) 2_656 .
C76 C67 C68 C73 0(2) . .
C67 C68 C69 C67 -2(3) . 2_656
C73 C68 C69 C67 179.3(16) . 2_656
C67 C68 C69 C70 -179.8(16) . .
C73 C68 C69 C70 1(3) . .
C68 C69 C70 C71 -2(3) . .
C67 C69 C70 C71 179(2) 2_656 .
C68 C69 C70 C78 -178.7(19) . 2_656
C67 C69 C70 C78 3(3) 2_656 2_656
C78 C70 C71 C72 177(2) 2_656 .
C69 C70 C71 C72 1(4) . .
C70 C71 C72 C73 2(4) . .
C71 C72 C73 C74 -179(3) . .
C71 C72 C73 C68 -3(4) . .
C67 C68 C73 C74 -1(3) . .
C69 C68 C73 C74 178.0(18) . .
C67 C68 C73 C72 -177.8(18) . .
C69 C68 C73 C72 1(3) . .
C72 C73 C74 C75 177(2) . .
C68 C73 C74 C75 1(3) . .
C73 C74 C75 C76 0(4) . .
C74 C75 C76 C77 178(2) . .
C74 C75 C76 C67 -1(3) . .
C68 C67 C76 C77 -178.5(19) . .
C69 C67 C76 C77 1(3) 2_656 .
C68 C67 C76 C75 1(3) . .
C69 C67 C76 C75 -179.6(18) 2_656 .
C75 C76 C77 C78 -180(2) . .
C67 C76 C77 C78 0(4) . .
C76 C77 C78 C70 -2(4) . 2_656
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.500 1059 264 ' '
2 0.034 0.262 0.861 11 0 ' '
3 0.084 0.881 0.452 23 0 ' '
4 0.083 0.583 0.157 7 0 ' '
5 0.245 0.045 0.816 13 -1 ' '
6 0.755 0.955 0.184 14 -1 ' '
7 0.915 0.119 0.548 23 1 ' '
8 0.917 0.417 0.843 7 0 ' '
9 0.966 0.738 0.139 11 0 ' '
