#------------------------------------------------------------------------------
#$Date: 2019-11-26 06:13:39 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242799 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/29/4132937.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_4132937
loop_
_publ_author_name
'Rizzuto, Felix J.'
'Ramsay, William J.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Otherwise Unstable Structures Self-Assemble in the Cavities of
 Cuboctahedral Coordination Cages.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11502
_journal_page_last               11509
_journal_paper_doi               10.1021/jacs.8b07494
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety
'(C504 H324 N84 Cd24 Rh24 O48), 24(C F3 S O3), 12(C6 H6)'
_chemical_formula_sum            'C600 H396 Cd12 F72 N84 O120 Rh12 S24'
_chemical_formula_weight         15423.14
_space_group_crystal_system      cubic
_space_group_IT_number           201
_space_group_name_Hall           '-P 2ab 2bc 3'
_space_group_name_H-M_alt        'P n -3 :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   37.6891(15)
_cell_length_b                   37.6891(15)
_cell_length_c                   37.6891(15)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      36.31
_cell_measurement_theta_min      2.34
_cell_volume                     53536(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37272
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        36.382
_diffrn_reflns_theta_max         36.382
_diffrn_reflns_theta_min         2.345
_exptl_absorpt_coefficient_mu    4.281
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_correction_T_min  0.4341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.957
_exptl_crystal_description       plate
_exptl_crystal_F_000             15384
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         4255
_refine_ls_number_restraints     854
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1580
_refine_ls_R_factor_gt           0.1231
_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)+(0.1310P)²+1894.0724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3272
_refine_ls_wR_factor_ref         0.3559
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3010
_reflns_number_total             4255
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b07494_si_002.cif
_cod_data_source_block           pm-3_a_sq
_cod_original_cell_volume        53536(6)
_cod_original_sg_symbol_H-M      'P n -3'
_cod_database_code               4132937
_shelx_shelxl_version_number     2016/6
_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   0.249
_shelx_estimated_absorpt_t_max   0.847
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y+1/2, -z+1/2, x'
'z, -x+1/2, -y+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, -x+1/2, y'
'-z+1/2, x, -y+1/2'
'y, -z+1/2, -x+1/2'
'-x+1/2, -y+1/2, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'y-1/2, z-1/2, -x'
'-z, x-1/2, y-1/2'
'y-1/2, -z, x-1/2'
'z-1/2, x-1/2, -y'
'z-1/2, -x, y-1/2'
'-y, z-1/2, x-1/2'
'x-1/2, y-1/2, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Rh2 Rh 0.250000 0.250000 0.45553(9) 0.0763(13) Uani 1 2 d S T P
Rh1 Rh 0.250000 0.250000 0.51864(9) 0.0796(14) Uani 1 2 d S T P
Cd1 Cd 0.24736(6) 0.50787(6) 0.51058(6) 0.0933(11) Uani 1 1 d . . .
O1 O 0.2596(4) 0.3037(4) 0.5164(4) 0.074(5) Uani 1 1 d D U .
O2 O 0.2613(4) 0.3021(4) 0.4573(4) 0.078(6) Uani 1 1 d D U .
N1 N 0.2377(5) 0.5707(4) 0.5181(5) 0.110(8) Uani 1 1 d D U .
N2 N 0.2856(5) 0.5373(4) 0.4765(5) 0.135(9) Uani 1 1 d D U .
N3 N 0.2865(6) 0.4665(4) 0.4810(6) 0.104(8) Uani 1 1 d D U .
C1 C 0.2152(5) 0.5873(6) 0.5394(6) 0.115(9) Uani 1 1 d D U .
H1 H 0.200559 0.573156 0.554277 0.137 Uiso 1 1 calc R U .
C2 C 0.2115(6) 0.6235(6) 0.5413(6) 0.125(10) Uani 1 1 d D U .
H2 H 0.195189 0.633834 0.557523 0.150 Uiso 1 1 calc R U .
C3 C 0.2316(6) 0.6445(5) 0.5195(6) 0.128(10) Uani 1 1 d D U .
H3 H 0.229418 0.669572 0.520452 0.153 Uiso 1 1 calc R U .
C4 C 0.2559(5) 0.6284(4) 0.4955(5) 0.130(9) Uani 1 1 d D U .
C5 C 0.2777(6) 0.6475(5) 0.4715(6) 0.147(11) Uani 1 1 d D U .
H5 H 0.276352 0.672642 0.470810 0.177 Uiso 1 1 calc R U .
C6 C 0.3006(6) 0.6304(5) 0.4497(6) 0.151(11) Uani 1 1 d D U .
H6 H 0.314436 0.643844 0.433472 0.181 Uiso 1 1 calc R U .
C7 C 0.3045(5) 0.5930(4) 0.4502(5) 0.167(11) Uani 1 1 d D U .
C8 C 0.3294(6) 0.5740(5) 0.4293(7) 0.189(12) Uani 1 1 d D U .
H8 H 0.344333 0.586207 0.413017 0.226 Uiso 1 1 calc R U .
C9 C 0.3317(6) 0.5380(5) 0.4329(7) 0.174(12) Uani 1 1 d D U .
H9 H 0.348427 0.524903 0.419284 0.209 Uiso 1 1 calc R U .
C10 C 0.3093(5) 0.5206(4) 0.4565(5) 0.154(10) Uani 1 1 d D U .
C11 C 0.2832(5) 0.5731(4) 0.4736(5) 0.137(9) Uani 1 1 d D U .
C12 C 0.2579(4) 0.5910(4) 0.4964(5) 0.131(9) Uani 1 1 d D U .
C13 C 0.3081(7) 0.4816(4) 0.4597(7) 0.139(11) Uani 1 1 d D U .
H13 H 0.323606 0.467526 0.445642 0.167 Uiso 1 1 calc R U .
C14 C 0.2828(5) 0.4291(4) 0.4820(6) 0.095(8) Uani 1 1 d D U .
C15 C 0.2772(6) 0.4129(5) 0.5146(5) 0.106(8) Uani 1 1 d D U .
H15 H 0.277351 0.426554 0.535748 0.127 Uiso 1 1 calc R U .
C16 C 0.2713(6) 0.3766(5) 0.5161(5) 0.105(8) Uani 1 1 d D U .
H16 H 0.267151 0.365434 0.538326 0.126 Uiso 1 1 calc R U .
C17 C 0.2716(4) 0.3566(4) 0.4853(5) 0.080(7) Uani 1 1 d D U .
C18 C 0.2777(5) 0.3728(4) 0.4525(5) 0.084(8) Uani 1 1 d D U .
H18 H 0.277999 0.359084 0.431346 0.101 Uiso 1 1 calc R U .
C19 C 0.2831(5) 0.4091(5) 0.4510(5) 0.088(8) Uani 1 1 d D U .
H19 H 0.287137 0.420351 0.428811 0.105 Uiso 1 1 calc R U .
C20 C 0.2645(4) 0.3174(4) 0.4869(5) 0.073(7) Uani 1 1 d D U .
O11 O 0.1989(4) 0.2593(4) 0.5160(4) 0.075(5) Uani 1 1 d D U .
O12 O 0.1974(4) 0.2599(4) 0.4562(4) 0.080(6) Uani 1 1 d D U .
N11 N -0.0739(4) 0.2436(5) 0.5056(5) 0.123(8) Uani 1 1 d D U .
N12 N -0.0358(4) 0.2987(4) 0.4787(5) 0.102(7) Uani 1 1 d D U .
N13 N 0.0347(4) 0.2942(5) 0.4853(6) 0.095(7) Uani 1 1 d D U .
C101 C -0.0924(6) 0.2165(5) 0.5178(6) 0.140(11) Uani 1 1 d D U .
H101 H -0.079744 0.197510 0.528558 0.169 Uiso 1 1 calc R U .
C102 C -0.1289(6) 0.2138(6) 0.5160(7) 0.150(11) Uani 1 1 d D U .
H102 H -0.140640 0.193497 0.525172 0.180 Uiso 1 1 calc R U .
C103 C -0.1479(5) 0.2408(6) 0.5009(6) 0.143(10) Uani 1 1 d D U .
H103 H -0.173015 0.239668 0.499616 0.172 Uiso 1 1 calc R U .
C104 C -0.1292(4) 0.2707(5) 0.4871(5) 0.130(9) Uani 1 1 d D U .
C105 C -0.1461(5) 0.2992(6) 0.4694(6) 0.135(10) Uani 1 1 d D U .
H105 H -0.171267 0.299435 0.467665 0.162 Uiso 1 1 calc R U .
C106 C -0.1272(5) 0.3260(6) 0.4548(6) 0.129(10) Uani 1 1 d D U .
H106 H -0.139316 0.344621 0.442931 0.155 Uiso 1 1 calc R U .
C107 C -0.0895(4) 0.3270(4) 0.4569(5) 0.116(9) Uani 1 1 d D U .
C108 C -0.0682(5) 0.3540(5) 0.4420(6) 0.130(10) Uani 1 1 d D U .
H108 H -0.078906 0.373240 0.429766 0.157 Uiso 1 1 calc R U .
C109 C -0.0320(5) 0.3522(5) 0.4453(6) 0.115(9) Uani 1 1 d D U .
H109 H -0.017477 0.369939 0.434791 0.138 Uiso 1 1 calc R U .
C110 C -0.0167(4) 0.3244(4) 0.4639(5) 0.105(8) Uani 1 1 d D U .
C111 C -0.0716(4) 0.2995(4) 0.4749(4) 0.107(8) Uani 1 1 d D U .
C112 C -0.0919(4) 0.2706(4) 0.4902(5) 0.121(8) Uani 1 1 d D U .
C113 C 0.0220(4) 0.3209(6) 0.4682(6) 0.099(9) Uani 1 1 d D U .
H113 H 0.037499 0.338222 0.458404 0.119 Uiso 1 1 calc R U .
C114 C 0.0719(4) 0.2877(5) 0.4869(6) 0.098(8) Uani 1 1 d D U .
C115 C 0.0901(5) 0.2829(5) 0.5188(5) 0.089(8) Uani 1 1 d D U .
H115 H 0.077763 0.284991 0.540650 0.107 Uiso 1 1 calc R U .
C116 C 0.1260(5) 0.2750(6) 0.5188(5) 0.096(8) Uani 1 1 d D U .
H116 H 0.138177 0.271696 0.540607 0.115 Uiso 1 1 calc R U .
C117 C 0.1443(4) 0.2720(4) 0.4868(5) 0.077(7) Uani 1 1 d D U .
C118 C 0.1261(4) 0.2767(5) 0.4550(5) 0.087(8) Uani 1 1 d D U .
H118 H 0.138380 0.274468 0.433070 0.105 Uiso 1 1 calc R U .
C119 C 0.0902(5) 0.2845(6) 0.4551(5) 0.096(8) Uani 1 1 d D U .
H119 H 0.078055 0.287725 0.433223 0.115 Uiso 1 1 calc R U .
C120 C 0.1835(4) 0.2635(4) 0.4865(5) 0.074(7) Uani 1 1 d D U .
C220 C 0.1117(11) 0.5327(11) 0.4688(7) 0.238(16) Uani 1 1 d G U .
H220 H 0.115634 0.535249 0.444060 0.286 Uiso 1 1 calc R U .
C221 C 0.1328(8) 0.5511(9) 0.4928(13) 0.235(16) Uani 1 1 d G U .
H221 H 0.151181 0.566215 0.484462 0.282 Uiso 1 1 calc R U .
C222 C 0.1271(10) 0.5474(9) 0.5291(11) 0.236(15) Uani 1 1 d G U .
H222 H 0.141506 0.559963 0.545471 0.283 Uiso 1 1 calc R U .
C223 C 0.1002(11) 0.5253(11) 0.5413(7) 0.234(15) Uani 1 1 d G U .
H223 H 0.096284 0.522747 0.566078 0.281 Uiso 1 1 calc R U .
C224 C 0.0791(8) 0.5069(8) 0.5173(12) 0.219(15) Uani 1 1 d G U .
H224 H 0.060736 0.491781 0.525677 0.263 Uiso 1 1 calc R U .
C225 C 0.0848(10) 0.5106(9) 0.4811(10) 0.235(15) Uani 1 1 d G U .
H225 H 0.070411 0.498032 0.464668 0.282 Uiso 1 1 calc R U .
N200 N 0.250000 0.250000 0.5754(11) 0.113(13) Uani 1 2 d DS TU P
C200 C 0.250000 0.250000 0.6065(12) 0.152(17) Uani 1 2 d DS TU P
C201 C 0.264(2) 0.245(3) 0.6429(12) 0.19(3) Uani 0.5 1 d D U P
H20A H 0.246438 0.254489 0.659436 0.278 Uiso 0.5 1 d R U P
H20B H 0.266486 0.219227 0.646880 0.278 Uiso 0.5 1 d R U P
H20C H 0.286955 0.256430 0.646880 0.278 Uiso 0.5 1 d R U P
N202 N 0.250000 0.250000 0.3979(10) 0.098(11) Uani 1 2 d DS TU P
C202 C 0.250000 0.250000 0.3674(11) 0.136(15) Uani 1 2 d DS TU P
C203 C 0.250000 0.250000 0.3286(10) 0.19(2) Uani 1 2 d DS TU P
H20D H 0.232713 0.267383 0.319893 0.292 Uiso 0.5 1 d R U P
H20E H 0.243590 0.226338 0.319893 0.292 Uiso 0.5 1 d R U P
H20F H 0.273697 0.256280 0.319893 0.292 Uiso 0.5 1 d R U P
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'
N N 0.0311 0.0180 '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'
Cd Cd 0.1185 4.6533 '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'
S S 0.3331 0.5567 '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'
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 Rh2 O2 176.2(9) . 10
O2 Rh2 O12 91.6(7) . .
O2 Rh2 O12 88.4(7) 10 .
O2 Rh2 O12 88.4(7) . 10
O2 Rh2 O12 91.6(7) 10 10
O12 Rh2 O12 178.6(9) . 10
O2 Rh2 N202 91.9(5) . .
O2 Rh2 N202 91.9(5) 10 .
O12 Rh2 N202 90.7(5) . .
O12 Rh2 N202 90.7(5) 10 .
O2 Rh2 Rh1 88.1(5) . .
O2 Rh2 Rh1 88.1(5) 10 .
O12 Rh2 Rh1 89.3(5) . .
O12 Rh2 Rh1 89.3(5) 10 .
N202 Rh2 Rh1 180.0 . .
O11 Rh1 O11 174.1(10) 10 .
O11 Rh1 O1 90.0(6) 10 .
O11 Rh1 O1 89.8(6) . .
O11 Rh1 O1 89.8(6) 10 10
O11 Rh1 O1 90.0(6) . 10
O1 Rh1 O1 175.2(9) . 10
O11 Rh1 N200 93.0(5) 10 .
O11 Rh1 N200 93.0(5) . .
O1 Rh1 N200 92.4(4) . .
O1 Rh1 N200 92.4(4) 10 .
O11 Rh1 Rh2 87.0(5) 10 .
O11 Rh1 Rh2 87.0(5) . .
O1 Rh1 Rh2 87.6(4) . .
O1 Rh1 Rh2 87.6(4) 10 .
N200 Rh1 Rh2 180.0 . .
N2 Cd1 N12 168.7(7) . 6
N2 Cd1 N1 71.1(6) . .
N12 Cd1 N1 108.2(6) 6 .
N2 Cd1 N11 119.8(7) . 6
N12 Cd1 N11 71.1(5) 6 6
N1 Cd1 N11 86.5(7) . 6
N2 Cd1 N3 70.1(5) . .
N12 Cd1 N3 110.4(6) 6 .
N1 Cd1 N3 141.1(6) . .
N11 Cd1 N3 110.4(7) 6 .
N2 Cd1 N13 100.6(7) . 6
N12 Cd1 N13 68.6(5) 6 6
N1 Cd1 N13 108.9(7) . 6
N11 Cd1 N13 139.6(6) 6 6
N3 Cd1 N13 81.1(7) . 6
C20 O1 Rh1 118.2(12) . .
C20 O2 Rh2 119.7(12) . .
C1 N1 C12 117.2(10) . .
C1 N1 Cd1 129.1(10) . .
C12 N1 Cd1 113.6(9) . .
C10 N2 C11 118.1(8) . .
C10 N2 Cd1 121.9(8) . .
C11 N2 Cd1 119.9(8) . .
C13 N3 C14 121.6(16) . .
C13 N3 Cd1 113.1(11) . .
C14 N3 Cd1 124.6(12) . .
N1 C1 C2 124.5(12) . .
N1 C1 H1 117.7 . .
C2 C1 H1 117.7 . .
C3 C2 C1 119.0(12) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C2 C3 C4 119.4(12) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C12 C4 C5 119.3(11) . .
C12 C4 C3 116.6(10) . .
C5 C4 C3 124.1(12) . .
C6 C5 C4 121.0(13) . .
C6 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
C5 C6 C7 122.0(13) . .
C5 C6 H6 119.0 . .
C7 C6 H6 119.0 . .
C11 C7 C6 118.8(10) . .
C11 C7 C8 117.1(9) . .
C6 C7 C8 124.1(11) . .
C9 C8 C7 119.1(11) . .
C9 C8 H8 120.4 . .
C7 C8 H8 120.4 . .
C8 C9 C10 119.5(11) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
N2 C10 C9 123.4(9) . .
N2 C10 C13 113.9(10) . .
C9 C10 C13 122.6(11) . .
N2 C11 C7 122.9(8) . .
N2 C11 C12 117.5(9) . .
C7 C11 C12 119.6(8) . .
N1 C12 C4 123.2(9) . .
N1 C12 C11 117.5(9) . .
C4 C12 C11 119.3(9) . .
N3 C13 C10 120.9(14) . .
N3 C13 H13 119.6 . .
C10 C13 H13 119.6 . .
C15 C14 C19 120.3(10) . .
C15 C14 N3 118.7(16) . .
C19 C14 N3 121.0(15) . .
C16 C15 C14 119.8(11) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C17 C16 C15 120.0(11) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C18 120.4(10) . .
C16 C17 C20 119.9(12) . .
C18 C17 C20 119.7(12) . .
C19 C18 C17 119.4(11) . .
C19 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
C18 C19 C14 120.1(11) . .
C18 C19 H19 120.0 . .
C14 C19 H19 120.0 . .
O1 C20 O2 126.2(15) . .
O1 C20 C17 118.1(14) . .
O2 C20 C17 115.4(13) . .
C120 O11 Rh1 121.4(12) . .
C120 O12 Rh2 116.0(12) . .
C101 N11 C112 117.8(10) . .
C101 N11 Cd1 128.3(11) . 7
C112 N11 Cd1 113.9(10) . 7
C110 N12 C111 118.6(8) . .
C110 N12 Cd1 122.4(8) . 7
C111 N12 Cd1 118.9(8) . 7
C113 N13 C114 121.5(16) . .
C113 N13 Cd1 114.4(11) . 7
C114 N13 Cd1 123.7(12) . 7
N11 C101 C102 124.4(12) . .
N11 C101 H101 117.8 . .
C102 C101 H101 117.8 . .
C103 C102 C101 119.2(12) . .
C103 C102 H102 120.4 . .
C101 C102 H102 120.4 . .
C102 C103 C104 118.8(12) . .
C102 C103 H103 120.6 . .
C104 C103 H103 120.6 . .
C112 C104 C105 119.2(11) . .
C112 C104 C103 117.4(10) . .
C105 C104 C103 123.3(12) . .
C106 C105 C104 121.4(13) . .
C106 C105 H105 119.3 . .
C104 C105 H105 119.3 . .
C105 C106 C107 121.5(13) . .
C105 C106 H106 119.2 . .
C107 C106 H106 119.2 . .
C111 C107 C108 116.7(9) . .
C111 C107 C106 119.1(10) . .
C108 C107 C106 124.3(11) . .
C109 C108 C107 119.6(11) . .
C109 C108 H108 120.2 . .
C107 C108 H108 120.2 . .
C108 C109 C110 119.7(11) . .
C108 C109 H109 120.1 . .
C110 C109 H109 120.1 . .
N12 C110 C109 122.6(9) . .
N12 C110 C113 115.1(10) . .
C109 C110 C113 122.3(10) . .
N12 C111 C107 122.8(8) . .
N12 C111 C112 118.0(9) . .
C107 C111 C112 119.3(8) . .
N11 C112 C104 122.5(9) . .
N11 C112 C111 118.0(9) . .
C104 C112 C111 119.5(9) . .
N13 C113 C110 119.5(14) . .
N13 C113 H113 120.2 . .
C110 C113 H113 120.2 . .
C119 C114 C115 119.2(10) . .
C119 C114 N13 117.8(15) . .
C115 C114 N13 122.9(16) . .
C116 C115 C114 120.6(11) . .
C116 C115 H115 119.7 . .
C114 C115 H115 119.7 . .
C115 C116 C117 120.1(11) . .
C115 C116 H116 120.0 . .
C117 C116 H116 120.0 . .
C116 C117 C118 119.4(10) . .
C116 C117 C120 120.5(12) . .
C118 C117 C120 120.1(12) . .
C119 C118 C117 120.4(11) . .
C119 C118 H118 119.8 . .
C117 C118 H118 119.8 . .
C118 C119 C114 120.4(11) . .
C118 C119 H119 119.8 . .
C114 C119 H119 119.8 . .
O11 C120 O12 126.1(14) . .
O11 C120 C117 118.1(13) . .
O12 C120 C117 115.8(13) . .
C221 C220 C225 120.0 . .
C221 C220 H220 120.0 . .
C225 C220 H220 120.0 . .
C222 C221 C220 120.0 . .
C222 C221 H221 120.0 . .
C220 C221 H221 120.0 . .
C221 C222 C223 120.0 . .
C221 C222 H222 120.0 . .
C223 C222 H222 120.0 . .
C224 C223 C222 120.0 . .
C224 C223 H223 120.0 . .
C222 C223 H223 120.0 . .
C223 C224 C225 120.0 . .
C223 C224 H224 120.0 . .
C225 C224 H224 120.0 . .
C224 C225 C220 120.0 . .
C224 C225 H225 120.0 . .
C220 C225 H225 120.0 . .
C200 N200 Rh1 180.0 . .
N200 C200 C201 158(3) . .
N200 C200 C201 158(3) . 10
C201 C200 C201 45(5) . 10
C200 C201 H20A 107.3 . .
C200 C201 H20B 107.7 . .
H20A C201 H20B 109.5 . .
C200 C201 H20C 113.3 . .
H20A C201 H20C 109.5 . .
H20B C201 H20C 109.5 . .
C200 C201 H20A 126(10) . 10
H20A C201 H20A 24.3 . 10
H20B C201 H20A 87.5 . 10
H20C C201 H20A 109.1 . 10
C202 N202 Rh2 180.0 . .
N202 C202 C203 180.000(13) . .
C202 C203 H20D 109.5 . .
C202 C203 H20E 109.5 . .
H20D C203 H20E 109.5 . .
C202 C203 H20F 109.5 . .
H20D C203 H20F 109.5 . .
H20E C203 H20F 109.5 . .
C202 C203 H20D 109.473(2) . 10
H20D C203 H20D 141.1 . 10
H20E C203 H20D 56.3 . 10
H20F C203 H20D 56.2 . 10
C202 C203 H20E 109.475(6) . 10
H20D C203 H20E 56.2 . 10
H20E C203 H20E 141.1 . 10
H20F C203 H20E 56.3 . 10
H20D C203 H20E 109.5 10 10
C202 C203 H20F 109.473(2) . 10
H20D C203 H20F 56.2 . 10
H20E C203 H20F 56.3 . 10
H20F C203 H20F 141.1 . 10
H20D C203 H20F 109.5 10 10
H20E C203 H20F 109.5 10 10
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh2 O2 2.010(16) .
Rh2 O2 2.010(16) 10
Rh2 O12 2.018(16) .
Rh2 O12 2.018(16) 10
Rh2 N202 2.17(4) .
Rh2 Rh1 2.379(5) .
Rh1 O11 1.958(15) 10
Rh1 O11 1.959(15) .
Rh1 O1 2.058(16) .
Rh1 O1 2.058(16) 10
Rh1 N200 2.14(4) .
Cd1 N2 2.226(15) .
Cd1 N12 2.264(14) 6
Cd1 N1 2.411(16) .
Cd1 N11 2.412(17) 6
Cd1 N3 2.417(19) .
Cd1 N13 2.468(19) 6
O1 C20 1.238(13) .
O2 C20 1.260(14) .
N1 C1 1.325(9) .
N1 C12 1.356(7) .
N2 C10 1.327(7) .
N2 C11 1.356(6) .
N3 C13 1.278(14) .
N3 C14 1.417(10) .
C1 C2 1.375(13) .
C1 H1 0.9500 .
C2 C3 1.369(12) .
C2 H2 0.9500 .
C3 C4 1.422(11) .
C3 H3 0.9500 .
C4 C12 1.409(7) .
C4 C5 1.421(11) .
C5 C6 1.355(16) .
C5 H5 0.9500 .
C6 C7 1.415(11) .
C6 H6 0.9500 .
C7 C11 1.410(7) .
C7 C8 1.422(11) .
C8 C9 1.368(10) .
C8 H8 0.9500 .
C9 C10 1.391(10) .
C9 H9 0.9500 .
C10 C13 1.475(8) .
C11 C12 1.448(10) .
C13 H13 0.9500 .
C14 C15 1.387(10) .
C14 C19 1.393(10) .
C15 C16 1.386(9) .
C15 H15 0.9500 .
C16 C17 1.386(11) .
C16 H16 0.9500 .
C17 C18 1.397(11) .
C17 C20 1.506(9) .
C18 C19 1.383(9) .
C18 H18 0.9500 .
C19 H19 0.9500 .
O11 C120 1.263(13) .
O12 C120 1.264(14) .
N11 C101 1.320(9) .
N11 C112 1.354(7) .
N12 C110 1.329(7) .
N12 C111 1.356(6) .
N13 C113 1.287(15) .
N13 C114 1.425(10) .
C101 C102 1.380(13) .
C101 H101 0.9500 .
C102 C103 1.369(12) .
C102 H102 0.9500 .
C103 C104 1.425(11) .
C103 H103 0.9500 .
C104 C112 1.411(7) .
C104 C105 1.415(11) .
C105 C106 1.355(16) .
C105 H105 0.9500 .
C106 C107 1.422(11) .
C106 H106 0.9500 .
C107 C111 1.412(7) .
C107 C108 1.413(11) .
C108 C109 1.371(10) .
C108 H108 0.9500 .
C109 C110 1.386(9) .
C109 H109 0.9500 .
C110 C113 1.475(8) .
C111 C112 1.449(10) .
C113 H113 0.9500 .
C114 C119 1.390(10) .
C114 C115 1.395(10) .
C115 C116 1.386(9) .
C115 H115 0.9500 .
C116 C117 1.392(11) .
C116 H116 0.9500 .
C117 C118 1.394(11) .
C117 C120 1.510(9) .
C118 C119 1.384(9) .
C118 H118 0.9500 .
C119 H119 0.9500 .
C220 C221 1.3900 .
C220 C225 1.3900 .
C220 H220 0.9500 .
C221 C222 1.3900 .
C221 H221 0.9500 .
C222 C223 1.3900 .
C222 H222 0.9500 .
C223 C224 1.3900 .
C223 H223 0.9500 .
C224 C225 1.3900 .
C224 H224 0.9500 .
C225 H225 0.9500 .
N200 C200 1.171(18) .
C200 C201 1.485(17) .
C200 C201 1.485(17) 10
C201 H20A 0.9800 .
C201 H20B 0.9800 .
C201 H20C 0.9800 .
C201 H20A 0.74(8) 10
N202 C202 1.151(17) .
C202 C203 1.463(17) .
C203 H20D 0.9800 .
C203 H20E 0.9800 .
C203 H20F 0.9800 .
C203 H20D 0.9800 10
C203 H20E 0.9799 10
C203 H20F 0.9800 10
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
C12 N1 C1 C2 -1(2) .
Cd1 N1 C1 C2 -179.2(16) .
N1 C1 C2 C3 1(2) .
C1 C2 C3 C4 -0.1(19) .
C2 C3 C4 C12 -1.2(17) .
C2 C3 C4 C5 179.3(18) .
C12 C4 C5 C6 -0.3(17) .
C3 C4 C5 C6 179.2(18) .
C4 C5 C6 C7 -2(2) .
C5 C6 C7 C11 1.7(18) .
C5 C6 C7 C8 -176.3(19) .
C11 C7 C8 C9 -0.3(17) .
C6 C7 C8 C9 177.8(19) .
C7 C8 C9 C10 1(2) .
C11 N2 C10 C9 0.0(18) .
Cd1 N2 C10 C9 174.7(16) .
C11 N2 C10 C13 -176(2) .
Cd1 N2 C10 C13 -1(2) .
C8 C9 C10 N2 -0.6(18) .
C8 C9 C10 C13 175(2) .
C10 N2 C11 C7 0.5(18) .
Cd1 N2 C11 C7 -174.3(14) .
C10 N2 C11 C12 -178.2(17) .
Cd1 N2 C11 C12 7.0(19) .
C6 C7 C11 N2 -178.5(18) .
C8 C7 C11 N2 -0.3(16) .
C6 C7 C11 C12 0.2(15) .
C8 C7 C11 C12 178.3(17) .
C1 N1 C12 C4 -0.1(18) .
Cd1 N1 C12 C4 178.1(11) .
C1 N1 C12 C11 178.7(17) .
Cd1 N1 C12 C11 -3.2(16) .
C5 C4 C12 N1 -179.2(17) .
C3 C4 C12 N1 1.3(15) .
C5 C4 C12 C11 2.1(14) .
C3 C4 C12 C11 -177.4(16) .
N2 C11 C12 N1 -2.1(19) .
C7 C11 C12 N1 179.1(15) .
N2 C11 C12 C4 176.7(15) .
C7 C11 C12 C4 -2.0(14) .
C14 N3 C13 C10 174.4(18) .
Cd1 N3 C13 C10 4(3) .
N2 C10 C13 N3 -2(3) .
C9 C10 C13 N3 -178(2) .
C13 N3 C14 C15 143(2) .
Cd1 N3 C14 C15 -47(2) .
C13 N3 C14 C19 -40(3) .
Cd1 N3 C14 C19 129.7(15) .
C19 C14 C15 C16 -1.1(17) .
N3 C14 C15 C16 176.1(18) .
C14 C15 C16 C17 0.9(19) .
C15 C16 C17 C18 -0.2(17) .
C15 C16 C17 C20 -178.8(16) .
C16 C17 C18 C19 -0.5(17) .
C20 C17 C18 C19 178.1(15) .
C17 C18 C19 C14 0.3(18) .
C15 C14 C19 C18 0.5(17) .
N3 C14 C19 C18 -176.7(18) .
Rh1 O1 C20 O2 6(2) .
Rh1 O1 C20 C17 -179.9(11) .
Rh2 O2 C20 O1 -4(2) .
Rh2 O2 C20 C17 -177.7(10) .
C16 C17 C20 O1 -2.1(17) .
C18 C17 C20 O1 179.3(16) .
C16 C17 C20 O2 172.3(16) .
C18 C17 C20 O2 -6.3(19) .
C112 N11 C101 C102 0(2) .
Cd1 N11 C101 C102 178.6(17) 7
N11 C101 C102 C103 0(2) .
C101 C102 C103 C104 1(2) .
C102 C103 C104 C112 -0.4(17) .
C102 C103 C104 C105 176.7(18) .
C112 C104 C105 C106 1.1(17) .
C103 C104 C105 C106 -175.9(18) .
C104 C105 C106 C107 -0.5(19) .
C105 C106 C107 C111 -0.7(17) .
C105 C106 C107 C108 179.3(18) .
C111 C107 C108 C109 0.6(17) .
C106 C107 C108 C109 -179.4(17) .
C107 C108 C109 C110 -1.6(19) .
C111 N12 C110 C109 1.0(17) .
Cd1 N12 C110 C109 178.3(14) 7
C111 N12 C110 C113 -177.9(17) .
Cd1 N12 C110 C113 -0.6(19) 7
C108 C109 C110 N12 0.8(17) .
C108 C109 C110 C113 179.6(19) .
C110 N12 C111 C107 -2.0(17) .
Cd1 N12 C111 C107 -179.4(11) 7
C110 N12 C111 C112 177.9(15) .
Cd1 N12 C111 C112 0.5(17) 7
C108 C107 C111 N12 1.2(15) .
C106 C107 C111 N12 -178.8(16) .
C108 C107 C111 C112 -178.8(15) .
C106 C107 C111 C112 1.3(14) .
C101 N11 C112 C104 0.5(18) .
Cd1 N11 C112 C104 -178.4(11) 7
C101 N11 C112 C111 -176.5(17) .
Cd1 N11 C112 C111 4.5(16) 7
C105 C104 C112 N11 -177.4(17) .
C103 C104 C112 N11 -0.2(15) .
C105 C104 C112 C111 -0.4(14) .
C103 C104 C112 C111 176.7(16) .
N12 C111 C112 N11 -3.6(18) .
C107 C111 C112 N11 176.4(14) .
N12 C111 C112 C104 179.3(14) .
C107 C111 C112 C104 -0.7(14) .
C114 N13 C113 C110 173.3(16) .
Cd1 N13 C113 C110 0(3) 7
N12 C110 C113 N13 0(3) .
C109 C110 C113 N13 -178.8(19) .
C113 N13 C114 C119 -56(3) .
Cd1 N13 C114 C119 116.5(16) 7
C113 N13 C114 C115 127(2) .
Cd1 N13 C114 C115 -61(2) 7
C119 C114 C115 C116 0.0(17) .
N13 C114 C115 C116 177.2(18) .
C114 C115 C116 C117 0.3(18) .
C115 C116 C117 C118 -0.6(17) .
C115 C116 C117 C120 -180.0(16) .
C116 C117 C118 C119 0.6(17) .
C120 C117 C118 C119 179.9(15) .
C117 C118 C119 C114 -0.3(19) .
C115 C114 C119 C118 0.0(17) .
N13 C114 C119 C118 -177.3(17) .
Rh1 O11 C120 O12 5(2) .
Rh1 O11 C120 C117 -177.5(11) .
Rh2 O12 C120 O11 -5(2) .
Rh2 O12 C120 C117 178.2(10) .
C116 C117 C120 O11 -0.2(17) .
C118 C117 C120 O11 -179.6(16) .
C116 C117 C120 O12 177.3(16) .
C118 C117 C120 O12 -2.1(19) .
C225 C220 C221 C222 0.0 .
C220 C221 C222 C223 0.0 .
C221 C222 C223 C224 0.0 .
C222 C223 C224 C225 0.0 .
C223 C224 C225 C220 0.0 .
C221 C220 C225 C224 0.0 .
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 0.000 0.000 0.000 7 1 ' '
2 0.429 -0.005 -0.009 33028 7258 ' '
3 0.500 0.000 0.500 7 1 ' '
4 0.250 0.250 0.250 7 -3 ' '
5 0.500 0.500 0.000 7 1 ' '
6 0.000 0.500 0.500 7 1 ' '
7 0.750 0.750 0.750 7 -3 ' '
