#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/79/2217992.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_2217992
loop_
_publ_author_name
'Lorenzini, Fabio'
'Patrick, Brian O.'
'James, Brian R.'
_publ_section_title
;
 Chloridotris[tris(4-fluorophenyl)phosphine]rhodium(I) methanol solvate
;
_journal_coeditor_code           RK2075
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m512
_journal_page_last               m513
_journal_paper_doi               10.1107/S1600536808005485
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Rh Cl (C18 H12 F3 P1)3], C H4 O'
_chemical_formula_moiety         'C54 H36 Cl F9 P3 Rh, C H4 O'
_chemical_formula_sum            'C55 H40 Cl F9 O P3 Rh'
_chemical_formula_weight         1119.14
_chemical_name_systematic
;
Chloridotris[tris(4-fluorophenyl)phosphine]rhodium(I) methanol solvate
;
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.213(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.831(3)
_cell_length_b                   23.724(7)
_cell_length_c                   9.845(3)
_cell_measurement_reflns_used    3285
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      23.22
_cell_measurement_theta_min      3.25
_cell_volume                     2403.0(12)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SAINT (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      173.00(10)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker X8 APEXII'
_diffrn_measurement_method       'Area detector'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'Fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            10921
_diffrn_reflns_theta_full        26.29
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.468
_refine_ls_abs_structure_details 'Flack (1983), 812 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         3312
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0308P)²+3.2966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                3094
_reflns_number_total             3312
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rk2075.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_sites_solution_hydrogens' value 'Geom' changed to
'geom' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_sites_solution_primary' value 'Direct' changed to
'direct' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_sites_solution_secondary' value 'Difmap' changed to
'difmap' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'Calc' changed to 'calc'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_sites_solution_hydrogens' value 'Geom' changed to
'geom' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_sites_solution_primary' value 'Direct' changed to
'direct' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_sites_solution_secondary' value 'Difmap' changed
to 'difmap' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'Calc' changed to
'calc' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C m'
_cod_database_code               2217992
_cod_database_fobs_code          2217992
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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_disorder_assembly
_atom_site_disorder_group
C C1 0.2479(3) 0.0000 0.8201(5) 0.0317(16) Uani d SG 1 A 1
C C2 0.3484(5) 0.0002(5) 0.9489(4) 0.0402(19) Uani d SG 1 A 1
H H2 0.3302 -0.0051 1.0364 0.048 Uiso calc PR 0.50 A 1
C C3 0.4758(4) 0.0083(6) 0.9494(6) 0.049(4) Uani d PG 0.50 A 1
H H3 0.5444 0.0098 1.0375 0.059 Uiso calc PR 0.50 A 1
C C4 0.5028(4) 0.0142(4) 0.8210(8) 0.044(4) Uani d PG 0.50 A 1
C C5 0.4023(6) 0.0127(4) 0.6922(6) 0.038(4) Uani d PG 0.50 A 1
H H5 0.4207 0.0167 0.6045 0.046 Uiso calc PR 0.50 A 1
C C6 0.2748(5) 0.0053(4) 0.6917(4) 0.042(2) Uani d PG 0.50 A 1
H H6 0.2062 0.0040 0.6037 0.051 Uiso calc PR 0.50 A 1
C C7 0.0049(17) -0.0575(8) 0.721(2) 0.018(3) Uani d PG 0.533(12) A 1
C C8 0.0491(13) -0.0863(8) 0.6226(19) 0.039(3) Uani d PG 0.533(12) A 1
H H8 0.1295 -0.0761 0.6098 0.047 Uiso calc PR 0.533(12) A 1
C C9 -0.0245(12) -0.1298(7) 0.5426(13) 0.048(4) Uani d PG 0.533(12) A 1
H H9 0.0057 -0.1495 0.4750 0.058 Uiso calc PR 0.533(12) A 1
C C10 -0.1423(11) -0.1447(5) 0.5614(13) 0.041(3) Uani d PG 0.533(12) A 1
C C11 -0.1864(11) -0.1159(6) 0.6603(16) 0.042(3) Uani d PG 0.533(12) A 1
H H11 -0.2669 -0.1260 0.6731 0.050 Uiso calc PR 0.533(12) A 1
C C12 -0.1129(16) -0.0723(8) 0.7403(19) 0.024(2) Uani d PG 0.533(12) A 1
H H12 -0.1430 -0.0527 0.8078 0.029 Uiso calc PR 0.533(12) A 1
F F2 -0.2133(11) -0.1847(4) 0.4740(9) 0.060(3) Uani d P 0.533(12) A 1
C C13 -0.0508(5) 0.1306(2) 1.1071(5) 0.0280(11) Uani d . 1 A .
C C14 -0.1577(5) 0.0973(2) 1.0925(7) 0.0429(14) Uani d . 1 . .
H H14 -0.1535 0.0581 1.0741 0.051 Uiso calc R 1 . .
C C15 -0.2723(6) 0.1201(3) 1.1043(7) 0.0586(19) Uani d . 1 . .
H H15 -0.3464 0.0969 1.0928 0.070 Uiso calc R 1 . .
C C16 -0.2767(6) 0.1756(3) 1.1322(7) 0.0537(17) Uani d . 1 . .
C C17 -0.1751(8) 0.2093(3) 1.1419(10) 0.076(3) Uani d . 1 . .
H H17 -0.1804 0.2486 1.1584 0.091 Uiso calc R 1 . .
C C18 -0.0642(7) 0.1867(2) 1.1280(8) 0.061(2) Uani d . 1 . .
H H18 0.0067 0.2111 1.1330 0.073 Uiso calc R 1 . .
C C19 0.2189(3) 0.11444(16) 1.2662(4) 0.0291(11) Uani d PGD 0.637(11) A 1
C C20 0.2075(5) 0.1632(2) 1.3398(6) 0.037(2) Uani d PGD 0.637(11) A 1
H H20 0.1344 0.1872 1.3032 0.044 Uiso calc PR 0.637(11) A 1
C C21 0.3031(5) 0.1768(2) 1.4668(6) 0.049(3) Uani d PGD 0.637(11) A 1
H H21 0.2954 0.2101 1.5171 0.058 Uiso calc PR 0.637(11) A 1
C C22 0.4101(4) 0.1417(2) 1.5203(4) 0.0458(15) Uani d PGD 0.637(11) A 1
C C23 0.4214(5) 0.0929(2) 1.4468(6) 0.054(3) Uani d PGD 0.637(11) A 1
H H23 0.4945 0.0689 1.4833 0.064 Uiso calc PR 0.637(11) A 1
C C24 0.3258(5) 0.0793(2) 1.3197(6) 0.050(3) Uani d PGD 0.637(11) A 1
H H24 0.3336 0.0460 1.2694 0.060 Uiso calc PR 0.637(11) A 1
C C25 0.1512(5) 0.14409(19) 0.9781(5) 0.0245(10) Uani d . 1 A .
C C26 0.0727(5) 0.1841(2) 0.8909(6) 0.0413(13) Uani d . 1 . .
H H26 -0.0157 0.1870 0.8876 0.050 Uiso calc R 1 . .
C C27 0.1193(5) 0.2199(2) 0.8088(6) 0.0450(14) Uani d . 1 . .
H H27 0.0638 0.2473 0.7500 0.054 Uiso calc R 1 . .
C C28 0.2439(5) 0.2159(2) 0.8121(6) 0.0354(12) Uani d . 1 . .
C C29 0.3242(6) 0.1770(3) 0.8920(8) 0.0560(18) Uani d . 1 . .
H H29 0.4116 0.1740 0.8918 0.067 Uiso calc R 1 . .
C C30 0.2765(5) 0.1413(2) 0.9747(8) 0.0524(18) Uani d . 1 . .
H H30 0.3330 0.1137 1.0315 0.063 Uiso calc R 1 . .
F F1 0.6241(6) 0.0176(3) 0.8185(10) 0.078(3) Uani d P 0.50 . .
F F3 -0.3864(4) 0.19782(18) 1.1463(5) 0.0806(13) Uani d . 1 . .
F F4 0.5006(3) 0.1544(2) 1.6443(4) 0.0669(13) Uani d . 1 . .
F F5 0.2899(3) 0.25244(13) 0.7328(4) 0.0531(9) Uani d . 1 . .
P P1 0.08546(18) 0.0000 0.84167(19) 0.0197(4) Uani d S 1 . .
P P2 0.09765(13) 0.09686(4) 1.09570(12) 0.0229(3) Uani d . 1 . .
Cl Cl1 0.05281(19) 0.0000 1.2983(2) 0.0321(5) Uani d S 1 . .
Rh Rh1 0.08365(4) 0.0000 1.06599(4) 0.01826(13) Uani d S 1 . .
O O1 0.7332(8) 0.0000 0.2629(9) 0.120(4) Uani d SD 1 . .
C C31 0.7118(13) 0.0000 0.3817(15) 0.104(5) Uani d S 1 . .
H H31A 0.7165 -0.0387 0.4179 0.156 Uiso calc PR 0.50 . .
H H31B 0.6250 0.0154 0.3695 0.156 Uiso calc PR 0.50 . .
H H31C 0.7772 0.0233 0.4500 0.156 Uiso calc PR 0.50 . .
C C7B -0.0176(19) -0.0581(10) 0.739(2) 0.018(3) Uani d PG 0.467(12) A 2
C C8B 0.0088(14) -0.0833(10) 0.623(2) 0.039(3) Uani d PG 0.467(12) A 2
H H8B 0.0889 -0.0759 0.6062 0.047 Uiso calc PR 0.467(12) A 2
C C9B -0.0818(13) -0.1192(8) 0.5333(15) 0.048(4) Uani d PG 0.467(12) A 2
H H9B -0.0637 -0.1364 0.4545 0.058 Uiso calc PR 0.467(12) A 2
C C10B -0.1989(12) -0.1299(6) 0.5585(15) 0.041(3) Uani d PG 0.467(12) A 2
C C11B -0.2254(14) -0.1048(8) 0.6739(19) 0.042(3) Uani d PG 0.467(12) A 2
H H11B -0.3054 -0.1121 0.6912 0.050 Uiso calc PR 0.467(12) A 2
C C12B -0.135(2) -0.0689(10) 0.764(2) 0.024(2) Uani d PG 0.467(12) A 2
H H12B -0.1528 -0.0517 0.8430 0.029 Uiso calc PR 0.467(12) A 2
F F2B -0.2822(12) -0.1659(5) 0.4806(11) 0.061(3) Uani d P 0.467(12) A 2
C C19B 0.2189(3) 0.11444(16) 1.2662(4) 0.0291(11) Uani d PD 0.363(11) A 2
C C20B 0.1878(8) 0.1313(8) 1.3842(10) 0.038(4) Uani d PD 0.363(11) A 2
H H20B 0.0990 0.1368 1.3766 0.046 Uiso calc PR 0.363(11) A 2
C C21B 0.2825(8) 0.1408(8) 1.5153(10) 0.047(5) Uani d PD 0.363(11) A 2
H H21B 0.2589 0.1464 1.5995 0.056 Uiso calc PR 0.363(11) A 2
C C22B 0.4101(4) 0.1417(2) 1.5203(4) 0.0458(15) Uani d PD 0.363(11) A 2
C C23B 0.4461(8) 0.1307(11) 1.4004(11) 0.067(7) Uani d PD 0.363(11) A 2
H H23B 0.5349 0.1330 1.4049 0.080 Uiso calc PR 0.363(11) A 2
C C24B 0.3518(8) 0.1163(11) 1.2728(11) 0.079(9) Uani d PD 0.363(11) A 2
H H24B 0.3761 0.1077 1.1905 0.095 Uiso calc PR 0.363(11) A 2
H H1O 0.833(5) 0.0000 0.282(14) 0.11(4) Uiso d SD 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'
F F 0.0171 0.0103 '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'
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
C2 C1 C6 . . 120.2
C2 C1 P1 . . 113.6(3)
C6 C1 P1 . . 125.9(3)
C1 C2 C3 . . 119.8
C1 C2 H2 . . 120.1
C3 C2 H2 . . 120.1
C4 C3 C2 . . 120.0
C4 C3 H3 . . 120.0
C2 C3 H3 . . 120.0
F1 C4 C5 . . 118.9(6)
F1 C4 C3 . . 120.9(6)
C5 C4 C3 . . 120.0
C6 C5 C4 . . 120.0
C6 C5 H5 . . 120.0
C4 C5 H5 . . 120.0
C5 C6 C1 . . 120.0
C5 C6 H6 . . 120.0
C1 C6 H6 . . 120.0
C8 C7 C12 . . 120.0
C8 C7 P1 . . 128.1(9)
C12 C7 P1 . . 111.9(9)
C7 C8 C9 . . 120.0
C7 C8 H8 . . 120.0
C9 C8 H8 . . 120.0
C10 C9 C8 . . 120.0
C10 C9 H9 . . 120.0
C8 C9 H9 . . 120.0
F2 C10 C9 . . 117.2(9)
F2 C10 C11 . . 122.7(9)
C9 C10 C11 . . 120.0
C12 C11 C10 . . 120.0
C12 C11 H11 . . 120.0
C10 C11 H11 . . 120.0
C11 C12 C7 . . 120.0
C11 C12 H12 . . 120.0
C7 C12 H12 . . 120.0
C18 C13 C14 . . 116.9(5)
C18 C13 P2 . . 125.0(4)
C14 C13 P2 . . 118.1(4)
C13 C14 C15 . . 120.9(6)
C13 C14 H14 . . 119.5
C15 C14 H14 . . 119.5
C16 C15 C14 . . 119.0(6)
C16 C15 H15 . . 120.5
C14 C15 H15 . . 120.5
C17 C16 F3 . . 119.4(6)
C17 C16 C15 . . 121.1(5)
F3 C16 C15 . . 119.4(6)
C16 C17 C18 . . 119.2(6)
C16 C17 H17 . . 120.4
C18 C17 H17 . . 120.4
C17 C18 C13 . . 122.7(6)
C17 C18 H18 . . 118.7
C13 C18 H18 . . 118.7
C20 C19 C24 . . 120.0
C20 C19 P2 . . 120.9(2)
C24 C19 P2 . . 119.0(2)
C19 C20 C21 . . 120.0
C19 C20 H20 . . 120.0
C21 C20 H20 . . 120.0
C20 C21 C22 . . 120.0
C20 C21 H21 . . 120.0
C22 C21 H21 . . 120.0
F4 C22 C23 . . 120.2(4)
F4 C22 C21 . . 119.8(4)
C23 C22 C21 . . 120.0
C24 C23 C22 . . 120.0
C24 C23 H23 . . 120.0
C22 C23 H23 . . 120.0
C23 C24 C19 . . 120.0
C23 C24 H24 . . 120.0
C19 C24 H24 . . 120.0
C30 C25 C26 . . 116.1(5)
C30 C25 P2 . . 119.9(4)
C26 C25 P2 . . 124.0(4)
C27 C26 C25 . . 121.6(5)
C27 C26 H26 . . 119.2
C25 C26 H26 . . 119.2
C28 C27 C26 . . 119.6(5)
C28 C27 H27 . . 120.2
C26 C27 H27 . . 120.2
C29 C28 C27 . . 121.6(5)
C29 C28 F5 . . 119.2(5)
C27 C28 F5 . . 119.1(5)
C28 C29 C30 . . 118.3(5)
C28 C29 H29 . . 120.8
C30 C29 H29 . . 120.8
C25 C30 C29 . . 122.7(5)
C25 C30 H30 . . 118.7
C29 C30 H30 . . 118.7
C1 P1 C7 2 . 101.8(5)
C1 P1 C7 . . 101.8(5)
C1 P1 C7 2 2 101.8(5)
C1 P1 C7 . 2 101.8(5)
C7 P1 C7 . 2 95.9(17)
C1 P1 C7B 2 . 111.7(6)
C1 P1 C7B . . 111.7(6)
C7 P1 C7B 2 . 96.7(3)
C1 P1 C7B 2 2 111.7(6)
C1 P1 C7B . 2 111.7(6)
C7 P1 C7B . 2 96.7(3)
C7B P1 C7B . 2 95.6(19)
C1 P1 Rh1 2 . 115.00(17)
C1 P1 Rh1 . . 115.00(17)
C7 P1 Rh1 . . 119.4(7)
C7 P1 Rh1 2 . 119.4(7)
C7B P1 Rh1 . . 110.6(8)
C7B P1 Rh1 2 . 110.6(8)
C19 P2 C13 . . 103.7(2)
C19 P2 C25 . . 99.3(2)
C13 P2 C25 . . 103.3(2)
C19 P2 Rh1 . . 110.04(13)
C13 P2 Rh1 . . 114.65(18)
C25 P2 Rh1 . . 123.28(16)
P1 Rh1 P2 . . 96.05(3)
P1 Rh1 P2 . 2 96.05(3)
P2 Rh1 P2 . 2 165.90(5)
P1 Rh1 Cl1 . . 172.92(8)
P2 Rh1 Cl1 . . 84.45(3)
P2 Rh1 Cl1 2 . 84.45(3)
C31 O1 H1O . . 103(5)
O1 C31 H31A . . 109.5
O1 C31 H31B . . 109.5
H31A C31 H31B . . 109.5
O1 C31 H31C . . 109.5
H31A C31 H31C . . 109.5
H31B C31 H31C . . 109.5
C8B C7B C12B . . 120.0
C8B C7B P1 . . 121.4(11)
C12B C7B P1 . . 117.7(10)
C7B C8B C9B . . 120.0
C7B C8B H8B . . 120.0
C9B C8B H8B . . 120.0
C10B C9B C8B . . 120.0
C10B C9B H9B . . 120.0
C8B C9B H9B . . 120.0
F2B C10B C11B . . 118.7(11)
F2B C10B C9B . . 121.2(11)
C11B C10B C9B . . 120.0
C10B C11B C12B . . 120.0
C10B C11B H11B . . 120.0
C12B C11B H11B . . 120.0
C11B C12B C7B . . 120.0
C11B C12B H12B . . 120.0
C7B C12B H12B . . 120.0
C21B C20B H20B . . 119.0
C20B C21B H21B . . 120.7
C24B C23B H23B . . 120.2
C23B C24B H24B . . 120.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C2 . 1.3897
C1 C6 . 1.3888
C1 P1 . 1.836(4)
C2 C3 . 1.3922
C2 H2 . 0.9500
C3 C4 . 1.3900
C3 H3 . 0.9500
C4 F1 . 1.324(7)
C4 C5 . 1.3900
C5 C6 . 1.3900
C5 H5 . 0.9500
C6 H6 . 0.9500
C7 C8 . 1.3900
C7 C12 . 1.3900
C7 P1 . 1.838(10)
C8 C9 . 1.3900
C8 H8 . 0.9500
C9 C10 . 1.3900
C9 H9 . 0.9500
C10 F2 . 1.350(13)
C10 C11 . 1.3900
C11 C12 . 1.3900
C11 H11 . 0.9500
C12 H12 . 0.9500
C13 C18 . 1.362(7)
C13 C14 . 1.372(7)
C13 P2 . 1.830(5)
C14 C15 . 1.391(8)
C14 H14 . 0.9500
C15 C16 . 1.351(9)
C15 H15 . 0.9500
C16 C17 . 1.339(10)
C16 F3 . 1.346(6)
C17 C18 . 1.361(8)
C17 H17 . 0.9500
C18 H18 . 0.9500
C19 C20 . 1.3900
C19 C24 . 1.3900
C19 P2 . 1.827(3)
C20 C21 . 1.3900
C20 H20 . 0.9500
C21 C22 . 1.3900
C21 H21 . 0.9500
C22 F4 . 1.340(4)
C22 C23 . 1.3900
C23 C24 . 1.3900
C23 H23 . 0.9500
C24 H24 . 0.9500
C25 C30 . 1.370(7)
C25 C26 . 1.381(7)
C25 P2 . 1.831(5)
C26 C27 . 1.372(7)
C26 H26 . 0.9500
C27 C28 . 1.343(7)
C27 H27 . 0.9500
C28 C29 . 1.343(8)
C28 F5 . 1.360(6)
C29 C30 . 1.381(8)
C29 H29 . 0.9500
C30 H30 . 0.9500
F1 F1 2 0.833(15)
F1 C4 2 1.521(8)
P1 C1 2 1.836(4)
P1 C7 2 1.838(10)
P1 C7B . 1.862(13)
P1 C7B 2 1.862(13)
P1 Rh1 . 2.215(2)
P2 Rh1 . 2.3153(12)
Cl1 Rh1 . 2.412(2)
Rh1 P2 2 2.3153(12)
O1 C31 . 1.262(15)
O1 H1O . 1.07(4)
C31 H31A . 0.9800
C31 H31B . 0.9800
C31 H31C . 0.9800
C7B C8B . 1.3900
C7B C12B . 1.3900
C8B C9B . 1.3900
C8B H8B . 0.9500
C9B C10B . 1.3900
C9B H9B . 0.9500
C10B F2B . 1.303(15)
C10B C11B . 1.3900
C11B C12B . 1.3900
C11B H11B . 0.9500
C12B H12B . 0.9500
C20B C21B . 1.393(8)
C20B H20B . 0.9500
C21B H21B . 0.9500
C23B C24B . 1.392(8)
C23B H23B . 0.9500
C24B H24B . 0.9500
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
C3 H3 O1 1_556 0.95 2.51 3.458(9) 172.0
O1 H1O Cl1 1_654 1.03(5) 2.34(5) 3.369(9) 174(11)
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_4
_geom_torsion
C6 C1 C2 C3 . . 2.8
P1 C1 C2 C3 . . -170.91(16)
C1 C2 C3 C4 . . -2.2
C2 C3 C4 F1 . . -174.8(7)
C2 C3 C4 C5 . . 0.8
F1 C4 C5 C6 . . 175.7(7)
C3 C4 C5 C6 . . 0.0
C4 C5 C6 C1 . . 0.6
C2 C1 C6 C5 . . -2.0
P1 C1 C6 C5 . . 170.89(19)
C12 C7 C8 C9 . . 0.0
P1 C7 C8 C9 . . 178.5(18)
C7 C8 C9 C10 . . 0.0
C8 C9 C10 F2 . . 175.7(11)
C8 C9 C10 C11 . . 0.0
F2 C10 C11 C12 . . -175.5(11)
C9 C10 C11 C12 . . 0.0
C10 C11 C12 C7 . . 0.0
C8 C7 C12 C11 . . 0.0
P1 C7 C12 C11 . . -178.8(15)
C18 C13 C14 C15 . . -2.4(9)
P2 C13 C14 C15 . . 178.1(5)
C13 C14 C15 C16 . . -0.8(10)
C14 C15 C16 C17 . . 3.1(11)
C14 C15 C16 F3 . . -178.8(6)
F3 C16 C17 C18 . . 179.8(7)
C15 C16 C17 C18 . . -2.1(12)
C16 C17 C18 C13 . . -1.4(13)
C14 C13 C18 C17 . . 3.5(11)
P2 C13 C18 C17 . . -177.0(6)
C24 C19 C20 C21 . . 0.0
P2 C19 C20 C21 . . -177.8(3)
C19 C20 C21 C22 . . 0.0
C20 C21 C22 F4 . . -178.6(5)
C20 C21 C22 C23 . . 0.0
F4 C22 C23 C24 . . 178.6(5)
C21 C22 C23 C24 . . 0.0
C22 C23 C24 C19 . . 0.0
C20 C19 C24 C23 . . 0.0
P2 C19 C24 C23 . . 177.8(3)
C30 C25 C26 C27 . . -1.7(9)
P2 C25 C26 C27 . . 177.5(5)
C25 C26 C27 C28 . . 0.4(10)
C26 C27 C28 C29 . . 1.3(10)
C26 C27 C28 F5 . . -178.5(5)
C27 C28 C29 C30 . . -1.5(10)
F5 C28 C29 C30 . . 178.3(6)
C26 C25 C30 C29 . . 1.5(10)
P2 C25 C30 C29 . . -177.7(6)
C28 C29 C30 C25 . . 0.0(11)
C5 C4 F1 F1 . 2 -90.3(7)
C3 C4 F1 F1 . 2 85.4(5)
C5 C4 F1 C4 . 2 -90.3(3)
C3 C4 F1 C4 . 2 85.4(4)
C2 C1 P1 C7 . . -130.9(10)
C6 C1 P1 C7 . . 55.8(10)
C2 C1 P1 C7 . 2 130.4(10)
C6 C1 P1 C7 . 2 -42.9(10)
C2 C1 P1 C7B . . -127.4(11)
C6 C1 P1 C7B . . 59.3(11)
C2 C1 P1 C7B . 2 126.9(11)
C6 C1 P1 C7B . 2 -46.4(11)
C2 C1 P1 Rh1 . . -0.2(5)
C6 C1 P1 Rh1 . . -173.6(5)
C8 C7 P1 C1 . 2 -9.8(14)
C12 C7 P1 C1 . 2 168.8(7)
C8 C7 P1 C1 . . -9.8(14)
C12 C7 P1 C1 . . 168.8(7)
C8 C7 P1 C7 . 2 93.6(12)
C12 C7 P1 C7 . 2 -87.8(10)
C12 C7 P1 C7B . . 7(9)
C8 C7 P1 C7B . 2 104.1(13)
C12 C7 P1 C7B . 2 -77.3(10)
C8 C7 P1 Rh1 . . -137.7(10)
C12 C7 P1 Rh1 . . 40.9(11)
C20 C19 P2 C13 . . -27.6(5)
C24 C19 P2 C13 . . 154.7(4)
C20 C19 P2 C25 . . 78.7(5)
C24 C19 P2 C25 . . -99.1(4)
C20 C19 P2 Rh1 . . -150.6(4)
C24 C19 P2 Rh1 . . 31.6(4)
C18 C13 P2 C19 . . 58.3(6)
C14 C13 P2 C19 . . -122.2(4)
C18 C13 P2 C25 . . -44.9(6)
C14 C13 P2 C25 . . 134.5(4)
C18 C13 P2 Rh1 . . 178.3(5)
C14 C13 P2 Rh1 . . -2.2(5)
C30 C25 P2 C19 . . 55.9(5)
C26 C25 P2 C19 . . -123.3(5)
C30 C25 P2 C13 . . 162.5(5)
C26 C25 P2 C13 . . -16.7(5)
C30 C25 P2 Rh1 . . -65.7(5)
C26 C25 P2 Rh1 . . 115.1(4)
C1 P1 Rh1 P2 2 . 86.36(4)
C1 P1 Rh1 P2 . . 86.36(4)
C7 P1 Rh1 P2 . . -152.1(8)
C7 P1 Rh1 P2 2 . -35.2(8)
C7B P1 Rh1 P2 . . -145.9(9)
C7B P1 Rh1 P2 2 . -41.3(9)
C1 P1 Rh1 P2 2 2 -86.36(4)
C1 P1 Rh1 P2 . 2 -86.36(4)
C7 P1 Rh1 P2 . 2 35.2(8)
C7 P1 Rh1 P2 2 2 152.1(8)
C7B P1 Rh1 P2 . 2 41.3(9)
C7B P1 Rh1 P2 2 2 145.9(9)
C19 P2 Rh1 P1 . . -134.29(16)
C13 P2 Rh1 P1 . . 109.30(18)
C25 P2 Rh1 P1 . . -17.8(2)
C19 P2 Rh1 P2 . 2 14.6(4)
C13 P2 Rh1 P2 . 2 -101.8(3)
C25 P2 Rh1 P2 . 2 131.1(3)
C19 P2 Rh1 Cl1 . . 52.81(16)
C13 P2 Rh1 Cl1 . . -63.59(18)
C25 P2 Rh1 Cl1 . . 169.3(2)
C1 P1 C7B C8B 2 . -21.7(15)
C1 P1 C7B C8B . . -21.7(15)
C7 P1 C7B C8B . . -2(9)
C7 P1 C7B C8B 2 . 83.8(14)
C7B P1 C7B C8B 2 . 94.3(12)
Rh1 P1 C7B C8B . . -151.2(10)
C1 P1 C7B C12B 2 . 169.5(8)
C1 P1 C7B C12B . . 169.5(8)
C7 P1 C7B C12B . . -171(10)
C7 P1 C7B C12B 2 . -84.9(10)
C7B P1 C7B C12B 2 . -74.4(14)
Rh1 P1 C7B C12B . . 40.1(13)
C12B C7B C8B C9B . . 0.0
P1 C7B C8B C9B . . -168.4(19)
C7B C8B C9B C10B . . 0.0
C8B C9B C10B F2B . . -176.0(14)
C8B C9B C10B C11B . . 0.0
F2B C10B C11B C12B . . 176.1(13)
C9B C10B C11B C12B . . 0.0
C10B C11B C12B C7B . . 0.0
C8B C7B C12B C11B . . 0.0
P1 C7B C12B C11B . . 168.9(19)
