#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/84/4078499.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_4078499
loop_
_publ_author_name
'Nakajima, Takayuki'
'Kurai, Sachi'
'Noda, Sayo'
'Zouda, Maki'
'Kure, Bunsho'
'Tanase, Tomoaki'
_publ_section_title
;
 Cyclic Trinuclear Rh2M Complexes (M = Rh, Pt, Pd, Ni) Supported
 bymeso-1,3-Bis[(diphenylphosphinomethyl)phenylphosphino]propane
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              4283
_journal_paper_doi               10.1021/om300278k
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C43 H40 Cl3 O2 P4 Rh3 '
_chemical_formula_sum            'C43 H40 Cl3 O2 P4 Rh3'
_chemical_formula_weight         1127.76
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            6
_cell_length_a                   28.966(6)
_cell_length_b                   28.966(6)
_cell_length_c                   9.561(2)
_cell_measurement_reflns_used    13825
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6947(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP-II
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.081
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            64804
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    1.399
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3360.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.17
_refine_diff_density_min         -1.39
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     498
_refine_ls_number_reflns         10545
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1342P)²+4.2230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2075
_reflns_number_gt                7539
_reflns_number_total             10545
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om300278k_si_002.cif
_cod_data_source_block           '_[Rh3Cl3(meso-dpmppp)(CO)2](6)'
_cod_original_cell_volume        6948(3)
_cod_original_formula_sum        'C43 H40 Cl3 O2 P4 Rh3 '
_cod_database_code               4078499
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -Y,+X-Y,+Z
3 -X+Y,-X,+Z
4 -X,-Y,-Z
5 +Y,-X+Y,-Z
6 +X-Y,+X,-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Rh(1) Rh 0.276860(19) 0.83161(2) 0.40111(5) 0.04337(16) Uani 1.00 1 d .
Rh(2) Rh 0.238670(18) 0.913940(18) 0.48019(5) 0.03742(15) Uani 1.00 1 d .
Rh(3) Rh 0.32004(2) 0.94229(2) 0.23261(5) 0.04344(16) Uani 1.00 1 d .
Cl(1) Cl 0.18910(6) 0.81953(6) 0.41899(16) 0.0436(3) Uani 1.00 1 d .
Cl(2) Cl 0.23428(6) 0.93624(6) 0.23894(15) 0.0469(3) Uani 1.00 1 d .
Cl(3) Cl 0.27521(6) 0.85007(6) 0.15534(15) 0.0469(3) Uani 1.00 1 d .
P(1) P 0.27721(6) 0.81479(7) 0.62802(18) 0.0434(3) Uani 1.00 1 d .
P(2) P 0.23657(6) 0.89261(6) 0.69972(16) 0.0396(3) Uani 1.00 1 d .
P(3) P 0.27721(6) 0.99849(6) 0.53644(16) 0.0406(3) Uani 1.00 1 d .
P(4) P 0.35827(7) 1.02698(7) 0.29714(17) 0.0455(3) Uani 1.00 1 d .
O(1) O 0.3728(2) 0.8236(2) 0.3422(6) 0.0768(16) Uani 1.00 1 d .
O(2) O 0.4271(2) 0.9541(2) 0.1948(7) 0.0800(18) Uani 1.00 1 d .
C(1) C 0.3362(3) 0.8279(2) 0.3692(7) 0.0551(16) Uani 1.00 1 d .
C(2) C 0.3856(2) 0.9494(2) 0.2100(6) 0.0514(15) Uani 1.00 1 d .
C(3) C 0.2318(2) 0.8285(2) 0.7328(6) 0.0477(14) Uani 1.00 1 d .
C(4) C 0.2905(2) 0.9367(2) 0.8158(6) 0.0443(13) Uani 1.00 1 d .
C(5) C 0.3008(2) 0.9942(2) 0.8175(6) 0.0496(14) Uani 1.00 1 d .
C(6) C 0.3241(2) 1.0241(2) 0.6819(6) 0.0481(14) Uani 1.00 1 d .
C(7) C 0.3143(2) 1.0441(2) 0.3916(6) 0.0465(13) Uani 1.00 1 d .
C(8) C 0.2556(2) 0.7452(2) 0.6696(7) 0.0520(15) Uani 1.00 1 d .
C(9) C 0.2248(3) 0.7186(3) 0.7819(9) 0.0640(19) Uani 1.00 1 d .
C(10) C 0.2133(3) 0.6670(3) 0.8126(10) 0.072(2) Uani 1.00 1 d .
C(11) C 0.2306(3) 0.6410(3) 0.7231(10) 0.071(2) Uani 1.00 1 d .
C(12) C 0.2591(3) 0.6660(3) 0.6083(10) 0.072(2) Uani 1.00 1 d .
C(13) C 0.2712(2) 0.7184(3) 0.5809(8) 0.0587(17) Uani 1.00 1 d .
C(14) C 0.3395(2) 0.8492(2) 0.7252(6) 0.0460(13) Uani 1.00 1 d .
C(15) C 0.3871(3) 0.8853(3) 0.6623(8) 0.0617(18) Uani 1.00 1 d .
C(16) C 0.4348(3) 0.9114(3) 0.7418(9) 0.070(2) Uani 1.00 1 d .
C(17) C 0.4327(3) 0.9004(3) 0.8830(9) 0.0633(19) Uani 1.00 1 d .
C(18) C 0.3865(3) 0.8643(3) 0.9445(7) 0.0553(16) Uani 1.00 1 d .
C(19) C 0.3407(2) 0.8382(3) 0.8651(7) 0.0528(15) Uani 1.00 1 d .
C(20) C 0.1761(3) 0.8821(3) 0.7854(6) 0.0583(17) Uani 1.00 1 d .
C(21) C 0.1721(4) 0.8892(7) 0.9250(10) 0.134(6) Uani 1.00 1 d .
C(22) C 0.1261(4) 0.8814(10) 0.9845(14) 0.214(12) Uani 1.00 1 d .
C(23) C 0.0826(4) 0.8672(7) 0.9020(13) 0.142(6) Uani 1.00 1 d .
C(24) C 0.0834(3) 0.8583(3) 0.7608(10) 0.075(2) Uani 1.00 1 d .
C(25) C 0.1304(2) 0.8664(2) 0.7044(7) 0.0494(14) Uani 1.00 1 d .
C(26) C 0.2305(2) 1.0201(2) 0.5820(6) 0.0502(15) Uani 1.00 1 d .
C(27) C 0.2447(3) 1.0705(2) 0.6347(6) 0.0528(15) Uani 1.00 1 d .
C(28) C 0.2083(3) 1.0847(3) 0.6644(8) 0.065(2) Uani 1.00 1 d .
C(29) C 0.1548(3) 1.0506(3) 0.6436(10) 0.073(2) Uani 1.00 1 d .
C(30) C 0.1392(3) 1.0009(3) 0.5948(10) 0.071(2) Uani 1.00 1 d .
C(31) C 0.1762(3) 0.9856(2) 0.5594(8) 0.0571(16) Uani 1.00 1 d .
C(32) C 0.4162(2) 1.0543(2) 0.4139(6) 0.0487(14) Uani 1.00 1 d .
C(33) C 0.4450(3) 1.1086(3) 0.4370(8) 0.067(2) Uani 1.00 1 d .
C(34) C 0.4871(3) 1.1288(3) 0.5327(9) 0.073(2) Uani 1.00 1 d .
C(35) C 0.4999(3) 1.0957(4) 0.6037(9) 0.080(2) Uani 1.00 1 d .
C(36) C 0.4701(3) 1.0408(4) 0.5817(9) 0.076(2) Uani 1.00 1 d .
C(37) C 0.4294(3) 1.0205(3) 0.4837(7) 0.0592(17) Uani 1.00 1 d .
C(38) C 0.3824(2) 1.0729(2) 0.1482(6) 0.0498(15) Uani 1.00 1 d .
C(39) C 0.3572(4) 1.0995(3) 0.0997(8) 0.068(2) Uani 1.00 1 d .
C(40) C 0.3763(4) 1.1313(3) -0.0229(8) 0.075(2) Uani 1.00 1 d .
C(41) C 0.4189(4) 1.1345(3) -0.0949(9) 0.079(2) Uani 1.00 1 d .
C(42) C 0.4431(4) 1.1078(4) -0.0466(8) 0.086(2) Uani 1.00 1 d .
C(43) C 0.4257(3) 1.0768(3) 0.0738(8) 0.069(2) Uani 1.00 1 d .
H(1) H 0.1947 0.8000 0.7143 0.057 Uiso 1.00 1 c R
H(2) H 0.2392 0.8266 0.8330 0.057 Uiso 1.00 1 c R
H(3) H 0.2819 0.9222 0.9120 0.053 Uiso 1.00 1 c R
H(4) H 0.3235 0.9373 0.7866 0.053 Uiso 1.00 1 c R
H(5) H 0.2668 0.9934 0.8366 0.059 Uiso 1.00 1 c R
H(6) H 0.3257 1.0139 0.8949 0.059 Uiso 1.00 1 c R
H(7) H 0.3560 1.0217 0.6576 0.058 Uiso 1.00 1 c R
H(8) H 0.3355 1.0622 0.6961 0.058 Uiso 1.00 1 c R
H(9) H 0.2884 1.0445 0.3247 0.056 Uiso 1.00 1 c R
H(10) H 0.3359 1.0806 0.4297 0.056 Uiso 1.00 1 c R
H(11) H 0.2110 0.7355 0.8398 0.077 Uiso 1.00 1 c R
H(12) H 0.1936 0.6496 0.8944 0.086 Uiso 1.00 1 c R
H(13) H 0.2224 0.6055 0.7429 0.085 Uiso 1.00 1 c R
H(14) H 0.2708 0.6483 0.5465 0.087 Uiso 1.00 1 c R
H(15) H 0.2906 0.7358 0.4988 0.070 Uiso 1.00 1 c R
H(16) H 0.3879 0.8927 0.5652 0.074 Uiso 1.00 1 c R
H(17) H 0.4676 0.9360 0.6987 0.084 Uiso 1.00 1 c R
H(18) H 0.4642 0.9185 0.9378 0.076 Uiso 1.00 1 c R
H(19) H 0.3857 0.8569 1.0415 0.066 Uiso 1.00 1 c R
H(20) H 0.3088 0.8118 0.9085 0.063 Uiso 1.00 1 c R
H(21) H 0.2025 0.9000 0.9827 0.161 Uiso 1.00 1 c R
H(22) H 0.1243 0.8857 1.0824 0.257 Uiso 1.00 1 c R
H(23) H 0.0510 0.8635 0.9429 0.170 Uiso 1.00 1 c R
H(24) H 0.0525 0.8470 0.7046 0.090 Uiso 1.00 1 c R
H(25) H 0.1320 0.8611 0.6068 0.059 Uiso 1.00 1 c R
H(26) H 0.2814 1.0955 0.6498 0.063 Uiso 1.00 1 c R
H(27) H 0.2198 1.1192 0.7009 0.078 Uiso 1.00 1 c R
H(28) H 0.1295 1.0615 0.6628 0.088 Uiso 1.00 1 c R
H(29) H 0.1022 0.9760 0.5847 0.086 Uiso 1.00 1 c R
H(30) H 0.1644 0.9515 0.5195 0.069 Uiso 1.00 1 c R
H(31) H 0.4364 1.1319 0.3885 0.080 Uiso 1.00 1 c R
H(32) H 0.5072 1.1661 0.5486 0.088 Uiso 1.00 1 c R
H(33) H 0.5288 1.1101 0.6678 0.096 Uiso 1.00 1 c R
H(34) H 0.4778 1.0174 0.6335 0.092 Uiso 1.00 1 c R
H(35) H 0.4105 0.9833 0.4644 0.071 Uiso 1.00 1 c R
H(36) H 0.3272 1.0966 0.1480 0.082 Uiso 1.00 1 c R
H(37) H 0.3596 1.1504 -0.0552 0.089 Uiso 1.00 1 c R
H(38) H 0.4314 1.1552 -0.1778 0.095 Uiso 1.00 1 c R
H(39) H 0.4727 1.1104 -0.0964 0.103 Uiso 1.00 1 c R
H(40) H 0.4432 1.0583 0.1053 0.083 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.118 0.919
;
International Tables for Crystallography
(1992, 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_publ_flag
Cl(1) Rh(1) Cl(3) 87.98(6) yes
Cl(1) Rh(1) P(1) 91.10(6) yes
Cl(1) Rh(1) C(1) 168.3(2) yes
Cl(3) Rh(1) P(1) 179.04(7) yes
Cl(3) Rh(1) C(1) 88.5(2) yes
P(1) Rh(1) C(1) 92.5(2) yes
Cl(1) Rh(2) Cl(2) 89.46(5) yes
Cl(1) Rh(2) P(2) 89.76(5) yes
Cl(1) Rh(2) P(3) 175.55(7) yes
Cl(2) Rh(2) P(2) 175.74(6) yes
Cl(2) Rh(2) P(3) 90.06(5) yes
P(2) Rh(2) P(3) 90.39(6) yes
Cl(2) Rh(3) Cl(3) 87.86(6) yes
Cl(2) Rh(3) P(4) 89.99(7) yes
Cl(2) Rh(3) C(2) 174.2(2) yes
Cl(3) Rh(3) P(4) 177.32(7) yes
Cl(3) Rh(3) C(2) 92.4(2) yes
P(4) Rh(3) C(2) 89.6(2) yes
Rh(1) Cl(1) Rh(2) 82.33(4) yes
Rh(2) Cl(2) Rh(3) 81.53(5) yes
Rh(1) Cl(3) Rh(3) 83.61(4) yes
Rh(1) P(1) C(3) 113.6(2) yes
Rh(1) P(1) C(8) 114.6(2) yes
Rh(1) P(1) C(14) 119.3(2) yes
C(3) P(1) C(8) 103.3(3) yes
C(3) P(1) C(14) 102.9(3) yes
C(8) P(1) C(14) 101.0(3) yes
Rh(2) P(2) C(3) 115.7(2) yes
Rh(2) P(2) C(4) 119.74(19) yes
Rh(2) P(2) C(20) 111.7(2) yes
C(3) P(2) C(4) 102.2(3) yes
C(3) P(2) C(20) 100.2(3) yes
C(4) P(2) C(20) 105.0(3) yes
Rh(2) P(3) C(6) 120.1(2) yes
Rh(2) P(3) C(7) 113.9(2) yes
Rh(2) P(3) C(26) 113.33(19) yes
C(6) P(3) C(7) 103.5(2) yes
C(6) P(3) C(26) 102.1(3) yes
C(7) P(3) C(26) 101.7(3) yes
Rh(3) P(4) C(7) 114.16(18) yes
Rh(3) P(4) C(32) 119.4(2) yes
Rh(3) P(4) C(38) 112.7(2) yes
C(7) P(4) C(32) 101.2(3) yes
C(7) P(4) C(38) 104.6(3) yes
C(32) P(4) C(38) 103.0(2) yes
Rh(1) C(1) O(1) 176.0(6) yes
Rh(3) C(2) O(2) 179.5(6) yes
P(1) C(3) P(2) 115.2(3) yes
P(2) C(4) C(5) 113.7(5) yes
C(4) C(5) C(6) 113.6(6) yes
P(3) C(6) C(5) 113.1(4) yes
P(3) C(7) P(4) 114.5(4) yes
P(1) C(8) C(9) 124.1(7) yes
P(1) C(8) C(13) 117.5(5) yes
C(9) C(8) C(13) 118.4(7) yes
C(8) C(9) C(10) 120.8(9) yes
C(9) C(10) C(11) 119.7(8) yes
C(10) C(11) C(12) 120.1(9) yes
C(11) C(12) C(13) 119.3(10) yes
C(8) C(13) C(12) 121.6(7) yes
P(1) C(14) C(15) 122.1(5) yes
P(1) C(14) C(19) 120.1(4) yes
C(15) C(14) C(19) 117.7(6) yes
C(14) C(15) C(16) 120.4(7) yes
C(15) C(16) C(17) 118.8(6) yes
C(16) C(17) C(18) 121.1(7) yes
C(17) C(18) C(19) 119.5(6) yes
C(14) C(19) C(18) 122.3(5) yes
P(2) C(20) C(21) 124.4(7) yes
P(2) C(20) C(25) 118.8(5) yes
C(21) C(20) C(25) 116.8(8) yes
C(20) C(21) C(22) 122.4(10) yes
C(21) C(22) C(23) 119.3(12) yes
C(22) C(23) C(24) 121.5(13) yes
C(23) C(24) C(25) 117.5(8) yes
C(20) C(25) C(24) 122.3(7) yes
P(3) C(26) C(27) 124.7(5) yes
P(3) C(26) C(31) 119.1(6) yes
C(27) C(26) C(31) 116.2(8) yes
C(26) C(27) C(28) 122.0(6) yes
C(27) C(28) C(29) 121.9(8) yes
C(28) C(29) C(30) 118.0(11) yes
C(29) C(30) C(31) 121.3(7) yes
C(26) C(31) C(30) 120.5(7) yes
P(4) C(32) C(33) 119.4(6) yes
P(4) C(32) C(37) 120.3(4) yes
C(33) C(32) C(37) 120.2(6) yes
C(32) C(33) C(34) 119.1(9) yes
C(33) C(34) C(35) 121.1(8) yes
C(34) C(35) C(36) 119.7(8) yes
C(35) C(36) C(37) 119.6(11) yes
C(32) C(37) C(36) 120.2(8) yes
P(4) C(38) C(39) 123.4(6) yes
P(4) C(38) C(43) 117.0(7) yes
C(39) C(38) C(43) 119.3(7) yes
C(38) C(39) C(40) 119.8(10) yes
C(39) C(40) C(41) 120.1(11) yes
C(40) C(41) C(42) 119.5(8) yes
C(41) C(42) C(43) 121.9(10) yes
C(38) C(43) C(42) 119.5(11) yes
P(1) C(3) H(1) 108.5 no
P(1) C(3) H(2) 108.5 no
P(2) C(3) H(1) 108.5 no
P(2) C(3) H(2) 108.5 no
H(1) C(3) H(2) 107.5 no
P(2) C(4) H(3) 108.8 no
P(2) C(4) H(4) 108.8 no
C(5) C(4) H(3) 108.8 no
C(5) C(4) H(4) 108.8 no
H(3) C(4) H(4) 107.7 no
C(4) C(5) H(5) 108.9 no
C(4) C(5) H(6) 108.9 no
C(6) C(5) H(5) 108.9 no
C(6) C(5) H(6) 108.9 no
H(5) C(5) H(6) 107.7 no
P(3) C(6) H(7) 109.0 no
P(3) C(6) H(8) 109.0 no
C(5) C(6) H(7) 109.0 no
C(5) C(6) H(8) 109.0 no
H(7) C(6) H(8) 107.8 no
P(3) C(7) H(9) 108.6 no
P(3) C(7) H(10) 108.6 no
P(4) C(7) H(9) 108.6 no
P(4) C(7) H(10) 108.6 no
H(9) C(7) H(10) 107.6 no
C(8) C(9) H(11) 119.6 no
C(10) C(9) H(11) 119.6 no
C(9) C(10) H(12) 120.2 no
C(11) C(10) H(12) 120.2 no
C(10) C(11) H(13) 120.0 no
C(12) C(11) H(13) 120.0 no
C(11) C(12) H(14) 120.4 no
C(13) C(12) H(14) 120.4 no
C(8) C(13) H(15) 119.2 no
C(12) C(13) H(15) 119.2 no
C(14) C(15) H(16) 119.8 no
C(16) C(15) H(16) 119.8 no
C(15) C(16) H(17) 120.6 no
C(17) C(16) H(17) 120.6 no
C(16) C(17) H(18) 119.5 no
C(18) C(17) H(18) 119.5 no
C(17) C(18) H(19) 120.2 no
C(19) C(18) H(19) 120.2 no
C(14) C(19) H(20) 118.8 no
C(18) C(19) H(20) 118.8 no
C(20) C(21) H(21) 118.8 no
C(22) C(21) H(21) 118.8 no
C(21) C(22) H(22) 120.4 no
C(23) C(22) H(22) 120.3 no
C(22) C(23) H(23) 119.2 no
C(24) C(23) H(23) 119.2 no
C(23) C(24) H(24) 121.2 no
C(25) C(24) H(24) 121.2 no
C(20) C(25) H(25) 118.8 no
C(24) C(25) H(25) 118.8 no
C(26) C(27) H(26) 119.0 no
C(28) C(27) H(26) 119.0 no
C(27) C(28) H(27) 119.1 no
C(29) C(28) H(27) 119.1 no
C(28) C(29) H(28) 121.0 no
C(30) C(29) H(28) 121.0 no
C(29) C(30) H(29) 119.3 no
C(31) C(30) H(29) 119.3 no
C(26) C(31) H(30) 119.8 no
C(30) C(31) H(30) 119.8 no
C(32) C(33) H(31) 120.4 no
C(34) C(33) H(31) 120.4 no
C(33) C(34) H(32) 119.5 no
C(35) C(34) H(32) 119.4 no
C(34) C(35) H(33) 120.2 no
C(36) C(35) H(33) 120.2 no
C(35) C(36) H(34) 120.2 no
C(37) C(36) H(34) 120.2 no
C(32) C(37) H(35) 119.9 no
C(36) C(37) H(35) 119.9 no
C(38) C(39) H(36) 120.1 no
C(40) C(39) H(36) 120.1 no
C(39) C(40) H(37) 120.0 no
C(41) C(40) H(37) 120.0 no
C(40) C(41) H(38) 120.3 no
C(42) C(41) H(38) 120.2 no
C(41) C(42) H(39) 119.1 no
C(43) C(42) H(39) 119.1 no
C(38) C(43) H(40) 120.3 no
C(42) C(43) H(40) 120.3 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Rh(1) Cl(1) 2.3926(19) yes
Rh(1) Cl(3) 2.4157(15) yes
Rh(1) P(1) 2.2247(18) yes
Rh(1) C(1) 1.800(10) yes
Rh(2) Cl(1) 2.4405(15) yes
Rh(2) Cl(2) 2.4158(15) yes
Rh(2) P(2) 2.1803(16) yes
Rh(2) P(3) 2.1908(16) yes
Rh(3) Cl(2) 2.402(2) yes
Rh(3) Cl(3) 2.4288(15) yes
Rh(3) P(4) 2.2155(18) yes
Rh(3) C(2) 1.817(8) yes
P(1) C(3) 1.846(8) yes
P(1) C(8) 1.830(7) yes
P(1) C(14) 1.820(6) yes
P(2) C(3) 1.821(8) yes
P(2) C(4) 1.819(5) yes
P(2) C(20) 1.816(8) yes
P(3) C(6) 1.822(6) yes
P(3) C(7) 1.843(6) yes
P(3) C(26) 1.805(9) yes
P(4) C(7) 1.820(8) yes
P(4) C(32) 1.833(6) yes
P(4) C(38) 1.833(6) yes
O(1) C(1) 1.159(12) yes
O(2) C(2) 1.150(11) yes
C(4) C(5) 1.537(11) yes
C(5) C(6) 1.517(8) yes
C(8) C(9) 1.363(10) yes
C(8) C(13) 1.369(12) yes
C(9) C(10) 1.391(13) yes
C(10) C(11) 1.389(15) yes
C(11) C(12) 1.346(13) yes
C(12) C(13) 1.403(13) yes
C(14) C(15) 1.385(8) yes
C(14) C(19) 1.380(9) yes
C(15) C(16) 1.419(10) yes
C(16) C(17) 1.382(12) yes
C(17) C(18) 1.352(9) yes
C(18) C(19) 1.381(9) yes
C(20) C(21) 1.364(12) yes
C(20) C(25) 1.400(10) yes
C(21) C(22) 1.36(2) yes
C(22) C(23) 1.366(19) yes
C(23) C(24) 1.376(16) yes
C(24) C(25) 1.372(12) yes
C(26) C(27) 1.397(11) yes
C(26) C(31) 1.398(9) yes
C(27) C(28) 1.339(16) yes
C(28) C(29) 1.374(12) yes
C(29) C(30) 1.359(14) yes
C(30) C(31) 1.388(15) yes
C(32) C(33) 1.381(9) yes
C(32) C(37) 1.387(13) yes
C(33) C(34) 1.397(11) yes
C(34) C(35) 1.367(17) yes
C(35) C(36) 1.397(15) yes
C(36) C(37) 1.386(11) yes
C(38) C(39) 1.380(15) yes
C(38) C(43) 1.398(12) yes
C(39) C(40) 1.420(11) yes
C(40) C(41) 1.377(17) yes
C(41) C(42) 1.357(19) yes
C(42) C(43) 1.391(12) yes
C(3) H(1) 0.990 no
C(3) H(2) 0.990 no
C(4) H(3) 0.990 no
C(4) H(4) 0.990 no
C(5) H(5) 0.990 no
C(5) H(6) 0.990 no
C(6) H(7) 0.990 no
C(6) H(8) 0.990 no
C(7) H(9) 0.990 no
C(7) H(10) 0.990 no
C(9) H(11) 0.950 no
C(10) H(12) 0.950 no
C(11) H(13) 0.950 no
C(12) H(14) 0.950 no
C(13) H(15) 0.950 no
C(15) H(16) 0.950 no
C(16) H(17) 0.950 no
C(17) H(18) 0.950 no
C(18) H(19) 0.950 no
C(19) H(20) 0.950 no
C(21) H(21) 0.950 no
C(22) H(22) 0.950 no
C(23) H(23) 0.950 no
C(24) H(24) 0.950 no
C(25) H(25) 0.950 no
C(27) H(26) 0.950 no
C(28) H(27) 0.950 no
C(29) H(28) 0.950 no
C(30) H(29) 0.950 no
C(31) H(30) 0.950 no
C(33) H(31) 0.950 no
C(34) H(32) 0.950 no
C(35) H(33) 0.950 no
C(36) H(34) 0.950 no
C(37) H(35) 0.950 no
C(39) H(36) 0.950 no
C(40) H(37) 0.950 no
C(41) H(38) 0.950 no
C(42) H(39) 0.950 no
C(43) H(40) 0.950 no
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 -0.003 364 29 ' '
2 -0.008 0.435 0.883 15 1 ' '
3 0.008 0.564 0.116 15 1 ' '
4 0.333 0.667 0.138 254 23 ' '
5 0.443 0.008 0.883 15 1 ' '
6 0.435 0.443 0.117 15 1 ' '
7 0.667 0.333 0.861 254 23 ' '
8 0.557 0.992 0.116 15 1 ' '
9 0.564 0.557 0.883 15 1 ' '
