#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/80/2018067.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2018067
loop_
_publ_author_name
'Muller, Alfred'
'Otto, Stefanus'
_publ_section_title
;
 trans-Carbonylchloridobis(ferrocenyldiphenylphosphane-κP)rhodium(I)
 dichloromethane monosolvate and
 trans-carbonylchloridobis(ferrocenyldiphenylphosphane-κP)iridium(I)
 dichloromethane monosolvate
;
_journal_coeditor_code           GG3257
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m165
_journal_page_last               m168
_journal_paper_doi               10.1107/S0108270111014107
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Fe2 Rh (C5 H5)2 (C17 H14 P) Cl (C O)] , C H2 Cl2'
_chemical_formula_moiety         'C45 H38 Cl Fe2 Rh O P2, C H2 Cl2'
_chemical_formula_sum            'C46 H40 Cl3 Fe2 O P2 Rh'
_chemical_formula_weight         991.68
_chemical_name_systematic
;
trans-Carbonylchloridobis(ferrocenyldiphenylphosphane-
κP)rhodium(I) dichloromethane monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                108.05(3)
_cell_angle_beta                 96.38(3)
_cell_angle_gamma                95.21(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4520(19)
_cell_length_b                   12.989(3)
_cell_length_c                   18.067(4)
_cell_measurement_reflns_used    4557
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.33
_cell_volume                     2077.4(9)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18195
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         50
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.268
_refine_diff_density_min         -1.421
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         10001
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0496
_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)+(0.0666P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                5920
_reflns_number_total             10001
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gg3257.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               2018067
_cod_database_fobs_code          2018067
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh Rh1 0.0000 1.0000 1.0000 0.03252(14) Uani d SD 1 2 . .
Cl Cl1A -0.1146(5) 0.9353(4) 0.8680(3) 0.03252(14) Uani d PD 0.25 1 A 1
C C1A -0.1261(18) 0.9433(14) 0.9109(9) 0.03252(14) Uani d PD 0.25 1 A 1
O O1A -0.1856(13) 0.9204(9) 0.8503(7) 0.03252(14) Uani d PD 0.25 1 A 1
Cl Cl1B -0.0442(5) 0.9514(4) 0.8598(2) 0.03252(14) Uani d PD 0.25 1 A 2
C C1B -0.060(2) 0.9635(15) 0.8986(8) 0.03252(14) Uani d PD 0.25 1 A 2
O O1B -0.1068(14) 0.9302(9) 0.8271(7) 0.03252(14) Uani d PD 0.25 1 A 2
P P1 0.10423(11) 0.83877(9) 0.97563(7) 0.0303(3) Uani d . 1 1 A .
Fe Fe1 -0.19038(7) 0.64444(5) 0.94785(4) 0.03981(18) Uani d . 1 1 . .
C C111 0.1945(5) 0.8087(3) 1.0598(3) 0.0345(10) Uani d . 1 1 . .
C C112 0.1263(5) 0.8182(4) 1.1249(3) 0.0464(12) Uani d . 1 1 A .
H H112 0.0380 0.8445 1.1269 0.056 Uiso calc R 1 1 . .
C C113 0.1884(7) 0.7891(5) 1.1873(3) 0.0617(15) Uani d . 1 1 . .
H H113 0.1404 0.7934 1.2301 0.074 Uiso calc R 1 1 A .
C C114 0.3202(7) 0.7542(5) 1.1858(4) 0.0687(17) Uani d . 1 1 A .
H H114 0.3628 0.7363 1.2283 0.082 Uiso calc R 1 1 . .
C C115 0.3892(6) 0.7456(5) 1.1228(4) 0.0681(17) Uani d . 1 1 . .
H H115 0.4792 0.7221 1.1224 0.082 Uiso calc R 1 1 A .
C C116 0.3269(5) 0.7714(4) 1.0592(3) 0.0506(13) Uani d . 1 1 A .
H H116 0.3743 0.7636 1.0157 0.061 Uiso calc R 1 1 . .
C C121 0.2443(4) 0.8420(3) 0.9143(3) 0.0345(10) Uani d . 1 1 . .
C C122 0.3342(6) 0.9388(4) 0.9284(3) 0.0578(15) Uani d . 1 1 A .
H H122 0.3218 1.0011 0.9684 0.069 Uiso calc R 1 1 . .
C C123 0.4413(6) 0.9429(5) 0.8835(4) 0.0735(19) Uani d . 1 1 . .
H H123 0.5017 1.0079 0.8937 0.088 Uiso calc R 1 1 A .
C C124 0.4599(6) 0.8530(5) 0.8243(4) 0.0663(17) Uani d . 1 1 A .
H H124 0.5320 0.8572 0.7939 0.080 Uiso calc R 1 1 . .
C C125 0.3741(6) 0.7571(5) 0.8093(3) 0.0611(16) Uani d . 1 1 . .
H H125 0.3876 0.6955 0.7690 0.073 Uiso calc R 1 1 A .
C C126 0.2663(5) 0.7519(4) 0.8546(3) 0.0509(13) Uani d . 1 1 A .
H H126 0.2076 0.6861 0.8443 0.061 Uiso calc R 1 1 . .
C C131 -0.0042(4) 0.7090(3) 0.9244(3) 0.0352(10) Uani d . 1 1 . .
C C132 -0.1149(5) 0.6844(4) 0.8588(3) 0.0480(13) Uani d . 1 1 A .
H H132 -0.1494 0.7341 0.8360 0.058 Uiso calc R 1 1 . .
C C133 -0.1631(6) 0.5705(5) 0.8343(3) 0.0640(17) Uani d . 1 1 . .
H H133 -0.2339 0.5328 0.7921 0.077 Uiso calc R 1 1 A .
C C134 -0.0865(6) 0.5242(4) 0.8841(4) 0.0610(16) Uani d . 1 1 A .
H H134 -0.0990 0.4512 0.8813 0.073 Uiso calc R 1 1 . .
C C135 0.0126(5) 0.6075(4) 0.9391(3) 0.0457(12) Uani d . 1 1 A .
H H135 0.0780 0.5986 0.9783 0.055 Uiso calc R 1 1 . .
C C141 -0.2558(6) 0.7578(5) 1.0385(3) 0.0550(14) Uani d . 1 1 . .
H H141 -0.2094 0.8282 1.0647 0.066 Uiso calc R 1 1 . .
C C142 -0.3605(5) 0.7274(5) 0.9721(4) 0.0622(16) Uani d . 1 1 . .
H H142 -0.3959 0.7733 0.9461 0.075 Uiso calc R 1 1 . .
C C143 -0.4026(6) 0.6145(6) 0.9518(4) 0.077(2) Uani d . 1 1 . .
H H143 -0.4717 0.5726 0.9100 0.092 Uiso calc R 1 1 . .
C C144 -0.3225(7) 0.5752(5) 1.0055(4) 0.0717(19) Uani d . 1 1 . .
H H144 -0.3287 0.5032 1.0052 0.086 Uiso calc R 1 1 . .
C C145 -0.2323(6) 0.6643(5) 1.0592(4) 0.0626(16) Uani d . 1 1 . .
H H145 -0.1678 0.6622 1.1013 0.075 Uiso calc R 1 1 . .
Rh Rh2 0.5000 0.5000 0.5000 0.03466(14) Uani d SDU 1 2 . .
Cl Cl2 0.5256(5) 0.6146(3) 0.63371(19) 0.0789(9) Uani d PDU 0.50 1 . .
C C2 0.5070(16) 0.5829(10) 0.5930(7) 0.0687(10) Uani d PU 0.50 1 . .
O O2 0.5568(14) 0.6296(10) 0.6634(5) 0.0762(12) Uani d PU 0.50 1 . .
P P2 0.42352(12) 0.35186(9) 0.53968(7) 0.0339(3) Uani d . 1 1 . .
Fe Fe2 0.10676(7) 0.23933(5) 0.41303(4) 0.04052(18) Uani d . 1 1 . .
C C211 0.5783(5) 0.2868(4) 0.5636(3) 0.0371(11) Uani d . 1 1 . .
C C212 0.7000(6) 0.3500(5) 0.6075(3) 0.0578(15) Uani d . 1 1 . .
H H212 0.7033 0.4256 0.6255 0.069 Uiso calc R 1 1 . .
C C213 0.8199(6) 0.3025(6) 0.6257(4) 0.0696(18) Uani d . 1 1 . .
H H213 0.9025 0.3464 0.6560 0.084 Uiso calc R 1 1 . .
C C214 0.8163(6) 0.1930(6) 0.5997(4) 0.0661(17) Uani d . 1 1 . .
H H214 0.8959 0.1610 0.6120 0.079 Uiso calc R 1 1 . .
C C215 0.6978(7) 0.1312(5) 0.5562(4) 0.085(2) Uani d . 1 1 . .
H H215 0.6960 0.0558 0.5376 0.102 Uiso calc R 1 1 . .
C C216 0.5784(6) 0.1760(4) 0.5382(4) 0.0736(19) Uani d . 1 1 . .
H H216 0.4964 0.1306 0.5083 0.088 Uiso calc R 1 1 . .
C C221 0.3447(5) 0.3903(3) 0.6302(3) 0.0337(10) Uani d . 1 1 . .
C C222 0.3826(6) 0.3519(4) 0.6916(3) 0.0556(14) Uani d . 1 1 . .
H H222 0.4527 0.3055 0.6879 0.067 Uiso calc R 1 1 . .
C C223 0.3181(7) 0.3814(5) 0.7581(4) 0.0727(18) Uani d . 1 1 . .
H H223 0.3461 0.3553 0.7992 0.087 Uiso calc R 1 1 . .
C C224 0.2136(6) 0.4485(4) 0.7652(3) 0.0555(14) Uani d . 1 1 . .
H H224 0.1704 0.4679 0.8105 0.067 Uiso calc R 1 1 . .
C C225 0.1735(5) 0.4868(4) 0.7045(3) 0.0472(12) Uani d . 1 1 . .
H H225 0.1018 0.5319 0.7081 0.057 Uiso calc R 1 1 . .
C C226 0.2388(5) 0.4588(4) 0.6382(3) 0.0413(11) Uani d . 1 1 . .
H H226 0.2116 0.4863 0.5977 0.050 Uiso calc R 1 1 . .
C C231 0.2951(5) 0.2374(4) 0.4786(3) 0.0371(11) Uani d . 1 1 . .
C C232 0.1780(5) 0.1867(4) 0.5042(3) 0.0446(12) Uani d . 1 1 . .
H H232 0.1535 0.2081 0.5547 0.054 Uiso calc R 1 1 . .
C C233 0.1059(6) 0.0986(4) 0.4398(3) 0.0523(14) Uani d . 1 1 . .
H H233 0.0243 0.0530 0.4401 0.063 Uiso calc R 1 1 . .
C C234 0.1785(6) 0.0912(4) 0.3748(3) 0.0534(14) Uani d . 1 1 . .
H H234 0.1543 0.0388 0.3253 0.064 Uiso calc R 1 1 . .
C C235 0.2941(5) 0.1767(4) 0.3974(3) 0.0453(12) Uani d . 1 1 . .
H H235 0.3582 0.1910 0.3652 0.054 Uiso calc R 1 1 . .
C C241 0.0893(6) 0.3962(4) 0.4219(3) 0.0557(14) Uani d . 1 1 . .
H H241 0.1569 0.4562 0.4499 0.067 Uiso calc R 1 1 . .
C C242 -0.0232(6) 0.3551(5) 0.4504(4) 0.0599(15) Uani d . 1 1 . .
H H242 -0.0444 0.3818 0.5014 0.072 Uiso calc R 1 1 . .
C C243 -0.1015(7) 0.2652(5) 0.3895(5) 0.077(2) Uani d . 1 1 . .
H H243 -0.1837 0.2229 0.3929 0.093 Uiso calc R 1 1 . .
C C244 -0.0330(8) 0.2511(6) 0.3227(4) 0.082(2) Uani d . 1 1 . .
H H244 -0.0611 0.1976 0.2739 0.098 Uiso calc R 1 1 . .
C C245 0.0854(7) 0.3325(5) 0.3430(3) 0.0663(17) Uani d . 1 1 . .
H H245 0.1503 0.3426 0.3099 0.080 Uiso calc R 1 1 . .
C C3 0.2715(14) 0.0346(12) 0.7278(9) 0.2379(17) Uani d DU 1 1 . .
H H3A 0.2222 -0.0376 0.7202 0.285 Uiso calc R 1 1 . .
H H3B 0.3256 0.0589 0.7804 0.285 Uiso calc R 1 1 . .
Cl Cl3 0.3897(5) 0.0164(4) 0.6683(3) 0.2417(16) Uani d DU 1 1 . .
Cl Cl4 0.1550(5) 0.1079(4) 0.7305(2) 0.2333(16) Uani d DU 1 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1A Rh1 C1A 2_577 . 180.000(6) ?
P1 Rh1 P1 . 2_577 180.0000(10) ?
C1B Rh1 Cl1A . 2_577 170.4(7) ?
C1A Rh1 Cl1A 2_577 2_577 14.6(6) ?
C1A Rh1 Cl1A . 2_577 165.4(6) ?
P1 Rh1 Cl1A . 2_577 91.64(12) ?
P1 Rh1 Cl1A 2_577 2_577 88.36(12) ?
C1A Rh1 Cl1A 2_577 . 165.4(6) ?
P1 Rh1 Cl1A . . 88.36(12) ?
P1 Rh1 Cl1A 2_577 . 91.64(12) ?
C1B Rh1 Cl1B 2_577 2_577 8.5(7) ?
C1B Rh1 Cl1B . 2_577 171.5(7) ?
P1 Rh1 Cl1B . 2_577 95.46(11) ?
P1 Rh1 Cl1B 2_577 2_577 84.54(11) ?
C1B Rh1 Cl1B 2_577 . 171.5(7) ?
C1A Rh1 Cl1B 2_577 . 147.9(6) ?
P1 Rh1 Cl1B . . 84.54(11) ?
P1 Rh1 Cl1B 2_577 . 95.46(11) ?
O1A Cl1A C1A . . 98.5(17) ?
O1A Cl1A Rh1 . . 134.0(12) ?
Cl1A C1A Rh1 . . 129.3(18) ?
O1A C1A Rh1 . . 165.9(18) ?
C1B Cl1B O1B . . 117(2) ?
O1B Cl1B Rh1 . . 138.5(12) ?
Cl1B C1B Rh1 . . 150(2) ?
O1B C1B Rh1 . . 175.1(17) ?
C131 P1 C121 . . 103.2(2) ?
C131 P1 C111 . . 100.2(2) ?
C121 P1 C111 . . 103.9(2) ?
C131 P1 Rh1 . . 119.96(15) ?
C121 P1 Rh1 . . 109.57(15) ?
C111 P1 Rh1 . . 117.90(15) ?
C112 C111 C116 . . 118.4(4) ?
C112 C111 P1 . . 119.5(3) ?
C116 C111 P1 . . 122.0(4) ?
C111 C112 C113 . . 120.5(5) ?
C111 C112 H112 . . 119.7 ?
C113 C112 H112 . . 119.7 ?
C114 C113 C112 . . 119.9(5) ?
C114 C113 H113 . . 120.1 ?
C112 C113 H113 . . 120.1 ?
C115 C114 C113 . . 120.3(5) ?
C115 C114 H114 . . 119.8 ?
C113 C114 H114 . . 119.8 ?
C114 C115 C116 . . 120.5(5) ?
C114 C115 H115 . . 119.7 ?
C116 C115 H115 . . 119.7 ?
C115 C116 C111 . . 120.3(5) ?
C115 C116 H116 . . 119.8 ?
C111 C116 H116 . . 119.8 ?
C126 C121 C122 . . 117.9(4) ?
C126 C121 P1 . . 122.8(3) ?
C122 C121 P1 . . 119.2(4) ?
C123 C122 C121 . . 120.3(5) ?
C123 C122 H122 . . 119.9 ?
C121 C122 H122 . . 119.9 ?
C124 C123 C122 . . 120.6(5) ?
C124 C123 H123 . . 119.7 ?
C122 C123 H123 . . 119.7 ?
C125 C124 C123 . . 120.5(5) ?
C125 C124 H124 . . 119.8 ?
C123 C124 H124 . . 119.8 ?
C124 C125 C126 . . 119.3(5) ?
C124 C125 H125 . . 120.3 ?
C126 C125 H125 . . 120.3 ?
C121 C126 C125 . . 121.3(5) ?
C121 C126 H126 . . 119.3 ?
C125 C126 H126 . . 119.3 ?
C132 C131 C135 . . 106.6(4) ?
C132 C131 P1 . . 127.5(4) ?
C135 C131 P1 . . 125.8(4) ?
C133 C132 C131 . . 107.9(5) ?
C133 C132 H132 . . 126.1 ?
C131 C132 H132 . . 126.1 ?
C134 C133 C132 . . 108.9(5) ?
C134 C133 H133 . . 125.6 ?
C132 C133 H133 . . 125.6 ?
C133 C134 C135 . . 108.1(5) ?
C133 C134 H134 . . 126.0 ?
C135 C134 H134 . . 126.0 ?
C134 C135 C131 . . 108.6(5) ?
C134 C135 H135 . . 125.7 ?
C131 C135 H135 . . 125.7 ?
C142 C141 C145 . . 108.5(5) ?
C142 C141 H141 . . 125.7 ?
C145 C141 H141 . . 125.7 ?
C141 C142 C143 . . 107.3(6) ?
C141 C142 H142 . . 126.3 ?
C143 C142 H142 . . 126.3 ?
C142 C143 C144 . . 108.6(6) ?
C142 C143 H143 . . 125.7 ?
C144 C143 H143 . . 125.7 ?
C145 C144 C143 . . 107.4(6) ?
C145 C144 H144 . . 126.3 ?
C143 C144 H144 . . 126.3 ?
C144 C145 C141 . . 108.2(6) ?
C144 C145 H145 . . 125.9 ?
C141 C145 H145 . . 125.9 ?
C2 Rh2 C2 . 2_666 180.000(3) ?
C2 Rh2 P2 . . 89.1(4) ?
C2 Rh2 P2 2_666 . 90.9(4) ?
C2 Rh2 P2 . 2_666 90.9(4) ?
C2 Rh2 P2 2_666 2_666 89.1(4) ?
P2 Rh2 P2 . 2_666 180.0 ?
C2 Rh2 Cl2 . 2_666 176.2(6) ?
P2 Rh2 Cl2 . 2_666 91.20(11) ?
P2 Rh2 Cl2 2_666 2_666 88.80(11) ?
C2 Rh2 Cl2 2_666 . 176.2(6) ?
P2 Rh2 Cl2 . . 88.80(11) ?
P2 Rh2 Cl2 2_666 . 91.20(11) ?
O2 Cl2 C2 . . 158(2) ?
O2 Cl2 Rh2 . . 149.1(19) ?
Cl2 C2 Rh2 . . 167.2(19) ?
O2 C2 Rh2 . . 157.7(15) ?
C231 P2 C221 . . 101.1(2) ?
C231 P2 C211 . . 103.0(2) ?
C221 P2 C211 . . 103.9(2) ?
C231 P2 Rh2 . . 123.34(15) ?
C221 P2 Rh2 . . 113.70(14) ?
C211 P2 Rh2 . . 109.69(15) ?
C212 C211 C216 . . 117.7(5) ?
C212 C211 P2 . . 119.5(4) ?
C216 C211 P2 . . 122.8(4) ?
C211 C212 C213 . . 120.6(5) ?
C211 C212 H212 . . 119.7 ?
C213 C212 H212 . . 119.7 ?
C214 C213 C212 . . 120.2(5) ?
C214 C213 H213 . . 119.9 ?
C212 C213 H213 . . 119.9 ?
C215 C214 C213 . . 119.3(5) ?
C215 C214 H214 . . 120.4 ?
C213 C214 H214 . . 120.4 ?
C214 C215 C216 . . 121.6(6) ?
C214 C215 H215 . . 119.2 ?
C216 C215 H215 . . 119.2 ?
C211 C216 C215 . . 120.7(6) ?
C211 C216 H216 . . 119.7 ?
C215 C216 H216 . . 119.7 ?
C222 C221 C226 . . 117.5(4) ?
C222 C221 P2 . . 122.8(3) ?
C226 C221 P2 . . 119.7(3) ?
C223 C222 C221 . . 120.8(5) ?
C223 C222 H222 . . 119.6 ?
C221 C222 H222 . . 119.6 ?
C224 C223 C222 . . 121.2(5) ?
C224 C223 H223 . . 119.4 ?
C222 C223 H223 . . 119.4 ?
C223 C224 C225 . . 118.9(5) ?
C223 C224 H224 . . 120.5 ?
C225 C224 H224 . . 120.5 ?
C224 C225 C226 . . 120.1(5) ?
C224 C225 H225 . . 119.9 ?
C226 C225 H225 . . 119.9 ?
C225 C226 C221 . . 121.4(5) ?
C225 C226 H226 . . 119.3 ?
C221 C226 H226 . . 119.3 ?
C232 C231 C235 . . 106.9(4) ?
C232 C231 P2 . . 125.7(4) ?
C235 C231 P2 . . 127.4(4) ?
C233 C232 C231 . . 108.3(5) ?
C233 C232 H232 . . 125.9 ?
C231 C232 H232 . . 125.9 ?
C234 C233 C232 . . 108.3(5) ?
C234 C233 H233 . . 125.8 ?
C232 C233 H233 . . 125.8 ?
C233 C234 C235 . . 108.6(5) ?
C233 C234 H234 . . 125.7 ?
C235 C234 H234 . . 125.7 ?
C234 C235 C231 . . 107.9(5) ?
C234 C235 H235 . . 126.1 ?
C231 C235 H235 . . 126.1 ?
C242 C241 C245 . . 108.4(6) ?
C242 C241 H241 . . 125.8 ?
C245 C241 H241 . . 125.8 ?
C241 C242 C243 . . 108.4(6) ?
C241 C242 H242 . . 125.8 ?
C243 C242 H242 . . 125.8 ?
C244 C243 C242 . . 107.7(6) ?
C244 C243 H243 . . 126.1 ?
C242 C243 H243 . . 126.1 ?
C245 C244 C243 . . 107.3(6) ?
C245 C244 H244 . . 126.4 ?
C243 C244 H244 . . 126.4 ?
C244 C245 C241 . . 108.2(6) ?
C244 C245 H245 . . 125.9 ?
C241 C245 H245 . . 125.9 ?
Cl4 C3 Cl3 . . 126.1(12) ?
Cl4 C3 H3A . . 105.8 ?
Cl3 C3 H3A . . 105.8 ?
Cl4 C3 H3B . . 105.8 ?
Cl3 C3 H3B . . 105.8 ?
H3A C3 H3B . . 106.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 C1B 2_577 1.756(14) ?
Rh1 C1B . 1.756(14) ?
Rh1 C1A 2_577 1.798(14) ?
Rh1 C1A . 1.798(14) ?
Rh1 P1 . 2.3345(12) ?
Rh1 P1 2_577 2.3345(12) ?
Rh1 Cl1A 2_577 2.364(4) ?
Rh1 Cl1A . 2.364(4) ?
Rh1 Cl1B 2_577 2.390(4) ?
Rh1 Cl1B . 2.390(4) ?
C1A O1A . 1.112(16) ?
C1B O1B . 1.243(16) ?
P1 C131 . 1.805(5) ?
P1 C121 . 1.824(4) ?
P1 C111 . 1.826(5) ?
C111 C112 . 1.381(6) ?
C111 C116 . 1.383(6) ?
C112 C113 . 1.383(7) ?
C112 H112 . 0.9300 ?
C113 C114 . 1.364(8) ?
C113 H113 . 0.9300 ?
C114 C115 . 1.354(8) ?
C114 H114 . 0.9300 ?
C115 C116 . 1.379(7) ?
C115 H115 . 0.9300 ?
C116 H116 . 0.9300 ?
C121 C126 . 1.374(6) ?
C121 C122 . 1.389(6) ?
C122 C123 . 1.374(8) ?
C122 H122 . 0.9300 ?
C123 C124 . 1.358(8) ?
C123 H123 . 0.9300 ?
C124 C125 . 1.357(8) ?
C124 H124 . 0.9300 ?
C125 C126 . 1.385(7) ?
C125 H125 . 0.9300 ?
C126 H126 . 0.9300 ?
C131 C132 . 1.425(6) ?
C131 C135 . 1.441(6) ?
C132 C133 . 1.421(7) ?
C132 H132 . 0.9300 ?
C133 C134 . 1.402(8) ?
C133 H133 . 0.9300 ?
C134 C135 . 1.406(7) ?
C134 H134 . 0.9300 ?
C135 H135 . 0.9300 ?
C141 C142 . 1.395(8) ?
C141 C145 . 1.406(8) ?
C141 H141 . 0.9300 ?
C142 C143 . 1.404(8) ?
C142 H142 . 0.9300 ?
C143 C144 . 1.410(9) ?
C143 H143 . 0.9300 ?
C144 C145 . 1.396(9) ?
C144 H144 . 0.9300 ?
C145 H145 . 0.9300 ?
Rh2 C2 . 1.682(12) ?
Rh2 C2 2_666 1.682(12) ?
Rh2 P2 . 2.3358(13) ?
Rh2 P2 2_666 2.3358(13) ?
Rh2 Cl2 2_666 2.385(3) ?
Rh2 Cl2 . 2.385(3) ?
Cl2 O2 . 0.550(10) ?
Cl2 C2 . 0.715(11) ?
C2 O2 . 1.242(14) ?
P2 C231 . 1.806(5) ?
P2 C221 . 1.819(5) ?
P2 C211 . 1.831(5) ?
C211 C212 . 1.359(7) ?
C211 C216 . 1.369(7) ?
C212 C213 . 1.395(7) ?
C212 H212 . 0.9300 ?
C213 C214 . 1.349(8) ?
C213 H213 . 0.9300 ?
C214 C215 . 1.328(8) ?
C214 H214 . 0.9300 ?
C215 C216 . 1.369(7) ?
C215 H215 . 0.9300 ?
C216 H216 . 0.9300 ?
C221 C222 . 1.376(6) ?
C221 C226 . 1.389(6) ?
C222 C223 . 1.372(7) ?
C222 H222 . 0.9300 ?
C223 C224 . 1.367(7) ?
C223 H223 . 0.9300 ?
C224 C225 . 1.369(7) ?
C224 H224 . 0.9300 ?
C225 C226 . 1.372(7) ?
C225 H225 . 0.9300 ?
C226 H226 . 0.9300 ?
C231 C232 . 1.430(6) ?
C231 C235 . 1.433(6) ?
C232 C233 . 1.409(7) ?
C232 H232 . 0.9300 ?
C233 C234 . 1.406(8) ?
C233 H233 . 0.9300 ?
C234 C235 . 1.412(7) ?
C234 H234 . 0.9300 ?
C235 H235 . 0.9300 ?
C241 C242 . 1.369(8) ?
C241 C245 . 1.403(8) ?
C241 H241 . 0.9300 ?
C242 C243 . 1.410(8) ?
C242 H242 . 0.9300 ?
C243 C244 . 1.403(10) ?
C243 H243 . 0.9300 ?
C244 C245 . 1.399(9) ?
C244 H244 . 0.9300 ?
C245 H245 . 0.9300 ?
C3 Cl4 . 1.515(11) ?
C3 Cl3 . 1.618(11) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C235 H235 Cl2 2_666 0.93 2.65 3.300(7) 127.2 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Rh1 P1 C131 C141 . . . . -50.1(2) ?
Rh2 P2 C231 C241 . . . . -42.8(2) ?
C1B Rh1 Cl1A O1A . . . . -154(4) ?
C1A Rh1 Cl1A O1A 2_577 . . . -167(3) ?
P1 Rh1 Cl1A O1A . . . . 114.9(16) ?
P1 Rh1 Cl1A O1A 2_577 . . . -65.1(16) ?
P1 Rh1 Cl1A C1A . . . . 102(2) ?
P1 Rh1 Cl1A C1A 2_577 . . . -78(2) ?
Cl1B Rh1 Cl1A C1A 2_577 . . . -1(2) ?
Cl1B Rh1 Cl1A C1A . . . . 179(2) ?
Rh1 Cl1A C1A O1A . . . . 170.9(18) ?
O1A Cl1A C1A Rh1 . . . . -170.9(18) ?
C1B Rh1 C1A Cl1A 2_577 . . . -174.4(17) ?
C1B Rh1 C1A Cl1A . . . . 5.6(17) ?
P1 Rh1 C1A Cl1A . . . . -78(2) ?
P1 Rh1 C1A Cl1A 2_577 . . . 102(2) ?
Cl1B Rh1 C1A Cl1A 2_577 . . . 179.6(14) ?
Cl1B Rh1 C1A Cl1A . . . . -0.4(14) ?
Rh1 Cl1A O1A C1A . . . . -7.4(15) ?
C1B Rh1 Cl1B O1B . . . . -11(4) ?
C1A Rh1 Cl1B O1B 2_577 . . . -174.4(18) ?
C1A Rh1 Cl1B O1B . . . . 5.6(18) ?
P1 Rh1 Cl1B O1B . . . . 107.3(16) ?
P1 Rh1 Cl1B O1B 2_577 . . . -72.7(16) ?
Cl1A Rh1 Cl1B O1B . . . . 5.3(15) ?
Rh1 Cl1B C1B O1B . . . . -172(3) ?
O1B Cl1B C1B Rh1 . . . . 172(3) ?
P1 Rh1 C1B Cl1B 2_577 . . . 119(4) ?
C1B Rh1 P1 C131 2_577 . . . 124.2(7) ?
C1B Rh1 P1 C131 . . . . -55.8(7) ?
C1A Rh1 P1 C131 2_577 . . . 148.2(6) ?
C1A Rh1 P1 C131 . . . . -31.8(6) ?
Cl1A Rh1 P1 C131 2_577 . . . 133.9(2) ?
Cl1A Rh1 P1 C131 . . . . -46.1(2) ?
Cl1B Rh1 P1 C131 2_577 . . . 116.8(2) ?
Cl1B Rh1 P1 C131 . . . . -63.2(2) ?
C1B Rh1 P1 C121 2_577 . . . -116.8(7) ?
C1B Rh1 P1 C121 . . . . 63.2(7) ?
C1A Rh1 P1 C121 2_577 . . . -92.9(6) ?
Cl1A Rh1 P1 C121 2_577 . . . -107.2(2) ?
Cl1A Rh1 P1 C121 . . . . 72.8(2) ?
Cl1B Rh1 P1 C121 2_577 . . . -124.3(2) ?
Cl1B Rh1 P1 C121 . . . . 55.7(2) ?
C1B Rh1 P1 C111 2_577 . . . 1.7(7) ?
C1B Rh1 P1 C111 . . . . -178.3(7) ?
C1A Rh1 P1 C111 2_577 . . . 25.6(6) ?
C1A Rh1 P1 C111 . . . . -154.4(6) ?
Cl1A Rh1 P1 C111 2_577 . . . 11.3(2) ?
Cl1A Rh1 P1 C111 . . . . -168.7(2) ?
Cl1B Rh1 P1 C111 2_577 . . . -5.8(2) ?
Cl1B Rh1 P1 C111 . . . . 174.2(2) ?
C131 P1 C111 C112 . . . . -84.3(4) ?
C121 P1 C111 C112 . . . . 169.2(4) ?
Rh1 P1 C111 C112 . . . . 47.7(4) ?
C131 P1 C111 C116 . . . . 92.5(4) ?
C121 P1 C111 C116 . . . . -14.0(4) ?
Rh1 P1 C111 C116 . . . . -135.4(3) ?
C116 C111 C112 C113 . . . . -1.2(7) ?
P1 C111 C112 C113 . . . . 175.8(4) ?
C111 C112 C113 C114 . . . . 2.2(8) ?
C112 C113 C114 C115 . . . . -1.5(9) ?
C113 C114 C115 C116 . . . . -0.4(10) ?
C114 C115 C116 C111 . . . . 1.4(9) ?
C112 C111 C116 C115 . . . . -0.6(7) ?
P1 C111 C116 C115 . . . . -177.5(4) ?
C131 P1 C121 C126 . . . . -11.6(5) ?
C111 P1 C121 C126 . . . . 92.6(5) ?
Rh1 P1 C121 C126 . . . . -140.5(4) ?
C131 P1 C121 C122 . . . . 169.0(4) ?
C111 P1 C121 C122 . . . . -86.7(4) ?
Rh1 P1 C121 C122 . . . . 40.1(4) ?
C126 C121 C122 C123 . . . . 0.0(8) ?
P1 C121 C122 C123 . . . . 179.4(5) ?
C121 C122 C123 C124 . . . . 0.7(10) ?
C122 C123 C124 C125 . . . . -0.9(11) ?
C123 C124 C125 C126 . . . . 0.5(10) ?
C122 C121 C126 C125 . . . . -0.4(8) ?
P1 C121 C126 C125 . . . . -179.7(4) ?
C124 C125 C126 C121 . . . . 0.1(9) ?
C121 P1 C131 C132 . . . . -82.3(4) ?
C111 P1 C131 C132 . . . . 170.7(4) ?
Rh1 P1 C131 C132 . . . . 39.9(5) ?
C121 P1 C131 C135 . . . . 92.9(4) ?
C111 P1 C131 C135 . . . . -14.2(4) ?
Rh1 P1 C131 C135 . . . . -145.0(3) ?
C135 C131 C132 C133 . . . . -0.3(5) ?
P1 C131 C132 C133 . . . . 175.6(4) ?
C131 C132 C133 C134 . . . . 1.0(6) ?
C132 C133 C134 C135 . . . . -1.4(6) ?
C133 C134 C135 C131 . . . . 1.2(6) ?
C132 C131 C135 C134 . . . . -0.6(5) ?
P1 C131 C135 C134 . . . . -176.5(3) ?
C145 C141 C142 C143 . . . . 0.3(6) ?
C141 C142 C143 C144 . . . . -0.6(6) ?
C142 C143 C144 C145 . . . . 0.6(6) ?
C143 C144 C145 C141 . . . . -0.4(6) ?
C142 C141 C145 C144 . . . . 0.0(6) ?
P2 Rh2 Cl2 O2 . . . . 78(3) ?
P2 Rh2 Cl2 O2 2_666 . . . -102(3) ?
Cl2 Rh2 P2 C231 2_666 . . . -32.0(2) ?
Cl2 Rh2 P2 C231 . . . . 148.0(2) ?
C2 Rh2 P2 C221 . . . . 21.4(5) ?
C2 Rh2 P2 C221 2_666 . . . -158.6(5) ?
Cl2 Rh2 P2 C221 2_666 . . . -154.8(2) ?
Cl2 Rh2 P2 C221 . . . . 25.2(2) ?
C2 Rh2 P2 C211 . . . . -94.4(5) ?
C2 Rh2 P2 C211 2_666 . . . 85.6(5) ?
Cl2 Rh2 P2 C211 2_666 . . . 89.4(2) ?
Cl2 Rh2 P2 C211 . . . . -90.6(2) ?
C231 P2 C211 C212 . . . . 177.7(4) ?
C221 P2 C211 C212 . . . . -77.2(5) ?
Rh2 P2 C211 C212 . . . . 44.7(5) ?
C231 P2 C211 C216 . . . . -1.5(5) ?
C221 P2 C211 C216 . . . . 103.7(5) ?
Rh2 P2 C211 C216 . . . . -134.4(5) ?
C216 C211 C212 C213 . . . . -0.1(9) ?
P2 C211 C212 C213 . . . . -179.3(4) ?
C211 C212 C213 C214 . . . . 0.2(10) ?
C212 C213 C214 C215 . . . . 0.3(10) ?
C213 C214 C215 C216 . . . . -1.0(12) ?
C212 C211 C216 C215 . . . . -0.5(10) ?
P2 C211 C216 C215 . . . . 178.7(5) ?
C214 C215 C216 C211 . . . . 1.1(12) ?
C231 P2 C221 C222 . . . . 93.7(4) ?
C211 P2 C221 C222 . . . . -12.9(5) ?
Rh2 P2 C221 C222 . . . . -132.1(4) ?
C231 P2 C221 C226 . . . . -84.6(4) ?
C211 P2 C221 C226 . . . . 168.9(4) ?
Rh2 P2 C221 C226 . . . . 49.7(4) ?
C226 C221 C222 C223 . . . . -0.4(8) ?
P2 C221 C222 C223 . . . . -178.7(5) ?
C221 C222 C223 C224 . . . . 0.7(10) ?
C222 C223 C224 C225 . . . . -0.2(10) ?
C223 C224 C225 C226 . . . . -0.7(8) ?
C224 C225 C226 C221 . . . . 1.0(8) ?
C222 C221 C226 C225 . . . . -0.4(7) ?
P2 C221 C226 C225 . . . . 177.9(4) ?
C221 P2 C231 C232 . . . . -8.0(4) ?
C211 P2 C231 C232 . . . . 99.2(4) ?
Rh2 P2 C231 C232 . . . . -136.4(3) ?
C221 P2 C231 C235 . . . . 175.3(4) ?
C211 P2 C231 C235 . . . . -77.5(4) ?
Rh2 P2 C231 C235 . . . . 47.0(4) ?
C235 C231 C232 C233 . . . . -1.0(5) ?
P2 C231 C232 C233 . . . . -178.3(3) ?
C231 C232 C233 C234 . . . . 1.7(6) ?
C232 C233 C234 C235 . . . . -1.8(6) ?
C233 C234 C235 C231 . . . . 1.1(5) ?
C232 C231 C235 C234 . . . . 0.0(5) ?
P2 C231 C235 C234 . . . . 177.1(3) ?
C245 C241 C242 C243 . . . . -0.8(6) ?
C241 C242 C243 C244 . . . . 0.8(7) ?
C242 C243 C244 C245 . . . . -0.4(7) ?
C243 C244 C245 C241 . . . . -0.1(7) ?
C242 C241 C245 C244 . . . . 0.5(6) ?
