#------------------------------------------------------------------------------
#$Date: 2019-10-28 09:54:05 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219855 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/46/4514678.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_4514678
loop_
_publ_author_name
'Daubignard, Julien'
'Lutz, Martin'
'Detz, Remko J.'
'de Bruin, Bas'
'Reek, Joost N. H.'
_publ_section_title
;
 Origin of the Selectivity and Activity in the Rhodium-Catalyzed
 Asymmetric Hydrogenation Using Supramolecular Ligands
;
_journal_issue                   8
_journal_name_full               'ACS Catalysis'
_journal_page_first              7535
_journal_paper_doi               10.1021/acscatal.9b01809
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C92 H86 N6 O10 P4 Rh2, 2(B F4)'
_chemical_formula_sum            'C92 H86 B2 F8 N6 O10 P4 Rh2'
_chemical_formula_weight         1938.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 94.839(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.1446(5)
_cell_length_b                   25.4077(11)
_cell_length_c                   15.6384(5)
_cell_measurement_reflns_used    34708
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.53
_cell_volume                     5600.1(4)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex2
_computing_data_reduction        'Eval15, SADABS-2012/1, Squeeze'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SIR-2011
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            57099
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         1.533
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_description       needle
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.085
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         12886
_refine_ls_number_restraints     285
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0750P)²+11.9005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1574
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9231
_reflns_number_total             12886
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs9b01809_si_002.cif
_cod_data_source_block           l0568a
_cod_database_code               4514678
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
Rh1 Rh 0.63225(2) -0.01522(2) 0.10386(2) 0.01856(9) Uani 1 1 d . .
P2 P 0.60044(7) -0.04777(4) 0.22993(6) 0.0202(2) Uani 1 1 d . .
O12 O 0.33314(18) -0.01402(12) 0.01699(17) 0.0273(6) Uani 1 1 d . .
N12 N 0.2426(2) -0.04131(16) 0.1208(2) 0.0317(8) Uani 1 1 d . .
H12 H 0.183742 -0.044621 0.134433 0.038 Uiso 1 1 calc R U
N22 N 0.1740(3) -0.0156(2) -0.0108(3) 0.0569(14) Uani 1 1 d . .
H22A H 0.177276 -0.003884 -0.063405 0.068 Uiso 1 1 calc R U
H22B H 0.118420 -0.022439 0.008112 0.068 Uiso 1 1 calc R U
C12 C 0.4761(3) -0.06130(15) 0.2451(2) 0.0227(8) Uani 1 1 d . .
C22 C 0.4097(3) -0.04645(15) 0.1791(2) 0.0214(7) Uani 1 1 d . .
H22 H 0.430172 -0.029904 0.129417 0.026 Uiso 1 1 calc R U
C32 C 0.3131(3) -0.05557(15) 0.1850(2) 0.0222(8) Uani 1 1 d . .
C42 C 0.2837(3) -0.07892(16) 0.2584(2) 0.0271(8) Uani 1 1 d . .
H42 H 0.218095 -0.084572 0.263746 0.032 Uiso 1 1 calc R U
C52 C 0.3499(3) -0.09391(18) 0.3238(3) 0.0305(9) Uani 1 1 d . .
H52 H 0.329286 -0.109971 0.373822 0.037 Uiso 1 1 calc R U
C62 C 0.4461(3) -0.08590(18) 0.3176(3) 0.0316(9) Uani 1 1 d . .
H62 H 0.491050 -0.097126 0.362384 0.038 Uiso 1 1 calc R U
C72 C 0.6459(3) -0.00845(15) 0.3231(2) 0.0230(8) Uani 1 1 d . .
C82 C 0.7394(3) 0.00874(19) 0.3259(3) 0.0343(10) Uani 1 1 d . .
H82 H 0.776343 0.001349 0.279353 0.041 Uiso 1 1 calc R U
C92 C 0.7787(3) 0.0364(2) 0.3958(3) 0.0445(12) Uani 1 1 d . .
H92 H 0.843237 0.047122 0.397836 0.053 Uiso 1 1 calc R U
C102 C 0.7256(3) 0.0487(2) 0.4625(3) 0.0446(12) Uani 1 1 d . .
H102 H 0.753573 0.066452 0.511684 0.053 Uiso 1 1 calc R U
C112 C 0.6307(4) 0.0348(2) 0.4571(3) 0.0478(13) Uani 1 1 d . .
H112 H 0.592238 0.045104 0.501176 0.057 Uiso 1 1 calc R U
C122 C 0.5918(3) 0.0061(2) 0.3883(3) 0.0361(10) Uani 1 1 d . .
H122 H 0.526823 -0.003798 0.385765 0.043 Uiso 1 1 calc R U
C132 C 0.6586(3) -0.11164(16) 0.2511(2) 0.0245(8) Uani 1 1 d . .
C142 C 0.7578(3) -0.1147(2) 0.2602(4) 0.0526(15) Uani 1 1 d . .
H142 H 0.794298 -0.083516 0.256279 0.063 Uiso 1 1 calc R U
C152 C 0.8033(4) -0.1621(2) 0.2748(4) 0.0558(15) Uani 1 1 d . .
H152 H 0.870634 -0.162958 0.281822 0.067 Uiso 1 1 calc R U
C162 C 0.7539(3) -0.20754(19) 0.2794(3) 0.0405(11) Uani 1 1 d . .
H162 H 0.785758 -0.240039 0.290592 0.049 Uiso 1 1 calc R U
C172 C 0.6572(4) -0.2055(2) 0.2676(4) 0.0584(16) Uani 1 1 d . .
H172 H 0.621592 -0.237167 0.268900 0.070 Uiso 1 1 calc R U
C182 C 0.6102(3) -0.15811(18) 0.2538(4) 0.0460(13) Uani 1 1 d . .
H182 H 0.542815 -0.157839 0.246031 0.055 Uiso 1 1 calc R U
C192 C 0.2529(3) -0.02298(17) 0.0401(3) 0.0283(9) Uani 1 1 d . .
P3 P 0.57043(7) 0.05938(4) 0.12791(6) 0.0198(2) Uani 1 1 d . .
O13 O 0.51513(18) 0.06190(10) 0.21441(16) 0.0222(5) Uani 1 1 d . .
O23 O 0.62914(18) 0.11463(10) 0.13758(17) 0.0242(6) Uani 1 1 d . .
O33 O 0.3104(3) 0.16654(15) 0.0070(3) 0.0628(12) Uani 1 1 d . .
O43 O 0.3225(2) 0.08950(11) -0.05682(18) 0.0304(6) Uani 1 1 d . .
N13 N 0.4974(2) 0.07663(13) 0.0462(2) 0.0251(7) Uani 1 1 d . .
H13 H 0.476977 0.050936 0.011664 0.030 Uiso 1 1 calc R U
C13 C 0.4612(3) 0.10599(16) 0.2292(3) 0.0269(8) Uani 1 1 d . U
C23 C 0.3621(3) 0.1004(2) 0.2119(3) 0.0411(11) Uani 1 1 d . U
H23 H 0.335165 0.067381 0.194658 0.049 Uiso 1 1 calc R U
C33 C 0.3068(4) 0.1428(2) 0.2204(4) 0.0607(16) Uani 1 1 d . U
H33 H 0.239863 0.138979 0.211128 0.073 Uiso 1 1 calc R U
C43 C 0.3440(4) 0.1913(2) 0.2421(4) 0.0575(15) Uani 1 1 d . U
C53 C 0.2862(6) 0.2370(3) 0.2460(5) 0.089(2) Uani 1 1 d . U
H53 H 0.219376 0.233703 0.235438 0.107 Uiso 1 1 calc R U
C63 C 0.3228(7) 0.2833(3) 0.2637(6) 0.100(3) Uani 1 1 d . U
H63 H 0.281683 0.312717 0.266462 0.120 Uiso 1 1 calc R U
C73 C 0.4205(7) 0.2908(2) 0.2786(5) 0.088(2) Uani 1 1 d . U
H73 H 0.444944 0.325233 0.289028 0.106 Uiso 1 1 calc R U
C83 C 0.4835(6) 0.2476(2) 0.2783(4) 0.0706(19) Uani 1 1 d . U
H83 H 0.549971 0.252691 0.289390 0.085 Uiso 1 1 calc R U
C93 C 0.4462(4) 0.19718(19) 0.2613(3) 0.0501(13) Uani 1 1 d . U
C103 C 0.5050(3) 0.15141(17) 0.2565(3) 0.0330(9) Uani 1 1 d . U
C113 C 0.6099(3) 0.15186(17) 0.2751(3) 0.0345(9) Uani 1 1 d . U
C123 C 0.6557(5) 0.1691(2) 0.3564(3) 0.0617(15) Uani 1 1 d . U
C133 C 0.6016(7) 0.1808(2) 0.4266(4) 0.085(2) Uani 1 1 d . U
H133 H 0.534324 0.178469 0.419665 0.102 Uiso 1 1 calc R U
C143 C 0.6465(10) 0.1956(3) 0.5048(5) 0.121(3) Uani 1 1 d . U
H143 H 0.610290 0.203629 0.551555 0.146 Uiso 1 1 calc R U
C153 C 0.7434(10) 0.1987(4) 0.5146(6) 0.133(4) Uani 1 1 d . U
H153 H 0.773438 0.208672 0.568786 0.160 Uiso 1 1 calc R U
C163 C 0.7985(8) 0.1880(4) 0.4490(6) 0.124(3) Uani 1 1 d . U
H163 H 0.865439 0.191698 0.457248 0.149 Uiso 1 1 calc R U
C173 C 0.7547(6) 0.1712(3) 0.3680(4) 0.082(2) Uani 1 1 d . U
C183 C 0.8097(5) 0.1560(3) 0.2999(5) 0.0776(19) Uani 1 1 d . U
H183 H 0.876778 0.159292 0.306735 0.093 Uiso 1 1 calc R U
C193 C 0.7674(3) 0.1368(2) 0.2261(4) 0.0507(13) Uani 1 1 d . U
H193 H 0.804338 0.125392 0.181615 0.061 Uiso 1 1 calc R U
C203 C 0.6679(3) 0.13405(16) 0.2156(3) 0.0300(9) Uani 1 1 d . U
C213 C 0.4617(3) 0.12890(16) 0.0228(3) 0.0289(9) Uani 1 1 d . .
H213 H 0.464041 0.150639 0.076277 0.035 Uiso 1 1 calc R U
C223 C 0.3586(3) 0.12477(18) -0.0129(3) 0.0350(10) Uani 1 1 d . .
C233 C 0.2115(4) 0.1676(3) -0.0279(5) 0.091(3) Uani 1 1 d . .
H23A H 0.208622 0.166400 -0.090756 0.136 Uiso 1 1 calc R U
H23B H 0.181370 0.199935 -0.009766 0.136 Uiso 1 1 calc R U
H23C H 0.178183 0.137004 -0.006831 0.136 Uiso 1 1 calc R U
C243 C 0.5246(5) 0.1566(2) -0.0415(3) 0.0511(14) Uani 1 1 d . .
H24A H 0.591879 0.149248 -0.022712 0.061 Uiso 1 1 calc R U
H24B H 0.510959 0.139986 -0.098468 0.061 Uiso 1 1 calc R U
C253 C 0.5138(4) 0.2148(2) -0.0526(4) 0.0544(14) Uani 1 1 d . .
H253 H 0.446939 0.223166 -0.074137 0.065 Uiso 1 1 calc R U
C263 C 0.5391(6) 0.2437(3) 0.0319(4) 0.079(2) Uani 1 1 d . .
H26A H 0.603404 0.233941 0.054629 0.119 Uiso 1 1 calc R U
H26B H 0.493932 0.234017 0.073441 0.119 Uiso 1 1 calc R U
H26C H 0.536205 0.281792 0.021932 0.119 Uiso 1 1 calc R U
C273 C 0.5821(5) 0.2327(3) -0.1196(4) 0.078(2) Uani 1 1 d . .
H27A H 0.647245 0.222599 -0.100036 0.118 Uiso 1 1 calc R U
H27B H 0.578522 0.271042 -0.126293 0.118 Uiso 1 1 calc R U
H27C H 0.563786 0.215855 -0.174921 0.118 Uiso 1 1 calc R U
F1 F 0.5527(4) 0.3859(3) 0.3637(5) 0.152(3) Uani 1 1 d . .
F2 F 0.4392(2) 0.43462(17) 0.3074(2) 0.0706(11) Uani 1 1 d . .
F3 F 0.5880(2) 0.46713(19) 0.3281(3) 0.0995(17) Uani 1 1 d . .
F4 F 0.4992(3) 0.4517(3) 0.4391(3) 0.149(3) Uani 1 1 d . .
B1 B 0.5190(4) 0.4382(4) 0.3580(5) 0.070(2) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O12 Rh1 P3 88.56(8) 3_655 .
O12 Rh1 O43 84.54(11) 3_655 3_655
P3 Rh1 O43 168.94(8) . 3_655
O12 Rh1 P2 177.93(8) 3_655 .
P3 Rh1 P2 93.30(4) . .
O43 Rh1 P2 93.76(8) 3_655 .
C12 P2 C72 106.00(17) . .
C12 P2 C132 103.40(18) . .
C72 P2 C132 102.47(17) . .
C12 P2 Rh1 117.07(12) . .
C72 P2 Rh1 114.72(13) . .
C132 P2 Rh1 111.62(13) . .
C192 O12 Rh1 127.4(2) . 3_655
C192 N12 C32 128.7(3) . .
C192 N12 H12 115.7 . .
C32 N12 H12 115.7 . .
C192 N22 H22A 120.0 . .
C192 N22 H22B 120.0 . .
H22A N22 H22B 120.0 . .
C22 C12 C62 119.5(4) . .
C22 C12 P2 116.8(3) . .
C62 C12 P2 123.6(3) . .
C12 C22 C32 120.7(3) . .
C12 C22 H22 119.6 . .
C32 C22 H22 119.6 . .
C42 C32 C22 119.3(4) . .
C42 C32 N12 117.3(3) . .
C22 C32 N12 123.5(3) . .
C52 C42 C32 119.9(4) . .
C52 C42 H42 120.0 . .
C32 C42 H42 120.0 . .
C42 C52 C62 121.0(4) . .
C42 C52 H52 119.5 . .
C62 C52 H52 119.5 . .
C52 C62 C12 119.5(4) . .
C52 C62 H62 120.3 . .
C12 C62 H62 120.3 . .
C122 C72 C82 118.6(4) . .
C122 C72 P2 123.7(3) . .
C82 C72 P2 117.7(3) . .
C92 C82 C72 120.4(4) . .
C92 C82 H82 119.8 . .
C72 C82 H82 119.8 . .
C102 C92 C82 120.5(4) . .
C102 C92 H92 119.7 . .
C82 C92 H92 119.7 . .
C92 C102 C112 119.2(4) . .
C92 C102 H102 120.4 . .
C112 C102 H102 120.4 . .
C122 C112 C102 120.3(5) . .
C122 C112 H112 119.9 . .
C102 C112 H112 119.9 . .
C112 C122 C72 120.8(4) . .
C112 C122 H122 119.6 . .
C72 C122 H122 119.6 . .
C182 C132 C142 116.7(4) . .
C182 C132 P2 123.4(3) . .
C142 C132 P2 119.8(3) . .
C152 C142 C132 121.0(5) . .
C152 C142 H142 119.5 . .
C132 C142 H142 119.5 . .
C162 C152 C142 121.3(5) . .
C162 C152 H152 119.4 . .
C142 C152 H152 119.4 . .
C152 C162 C172 118.4(4) . .
C152 C162 H162 120.8 . .
C172 C162 H162 120.8 . .
C162 C172 C182 121.1(5) . .
C162 C172 H172 119.4 . .
C182 C172 H172 119.4 . .
C132 C182 C172 121.4(4) . .
C132 C182 H182 119.3 . .
C172 C182 H182 119.3 . .
O12 C192 N22 122.8(4) . .
O12 C192 N12 120.3(3) . .
N22 C192 N12 116.9(4) . .
O13 P3 O23 99.58(14) . .
O13 P3 N13 108.96(16) . .
O23 P3 N13 97.17(16) . .
O13 P3 Rh1 114.60(10) . .
O23 P3 Rh1 124.58(11) . .
N13 P3 Rh1 109.98(12) . .
C13 O13 P3 118.9(2) . .
C203 O23 P3 123.2(2) . .
C223 O33 C233 115.2(4) . .
C223 O43 Rh1 136.1(3) . 3_655
C213 N13 P3 128.6(3) . .
C213 N13 H13 115.7 . .
P3 N13 H13 115.7 . .
C103 C13 O13 119.7(4) . .
C103 C13 C23 124.4(4) . .
O13 C13 C23 115.9(4) . .
C33 C23 C13 118.4(5) . .
C33 C23 H23 120.8 . .
C13 C23 H23 120.8 . .
C23 C33 C43 122.0(5) . .
C23 C33 H33 119.0 . .
C43 C33 H33 119.0 . .
C33 C43 C53 122.3(6) . .
C33 C43 C93 119.6(5) . .
C53 C43 C93 118.1(6) . .
C63 C53 C43 121.7(8) . .
C63 C53 H53 119.1 . .
C43 C53 H53 119.1 . .
C53 C63 C73 121.8(7) . .
C53 C63 H63 119.1 . .
C73 C63 H63 119.1 . .
C63 C73 C83 120.6(7) . .
C63 C73 H73 119.7 . .
C83 C73 H73 119.7 . .
C93 C83 C73 118.8(7) . .
C93 C83 H83 120.6 . .
C73 C83 H83 120.6 . .
C83 C93 C103 122.7(6) . .
C83 C93 C43 118.8(5) . .
C103 C93 C43 118.4(5) . .
C13 C103 C93 116.9(5) . .
C13 C103 C113 119.2(4) . .
C93 C103 C113 123.8(4) . .
C203 C113 C123 116.6(5) . .
C203 C113 C103 120.7(4) . .
C123 C113 C103 122.7(5) . .
C173 C123 C133 119.4(6) . .
C173 C123 C113 119.7(6) . .
C133 C123 C113 120.7(6) . .
C143 C133 C123 120.1(9) . .
C143 C133 H133 119.9 . .
C123 C133 H133 119.9 . .
C153 C143 C133 119.8(10) . .
C153 C143 H143 120.1 . .
C133 C143 H143 120.1 . .
C163 C153 C143 122.2(8) . .
C163 C153 H153 118.9 . .
C143 C153 H153 118.9 . .
C153 C163 C173 119.6(10) . .
C153 C163 H163 120.2 . .
C173 C163 H163 120.2 . .
C123 C173 C183 119.8(5) . .
C123 C173 C163 118.8(9) . .
C183 C173 C163 121.4(8) . .
C193 C183 C173 120.6(6) . .
C193 C183 H183 119.7 . .
C173 C183 H183 119.7 . .
C183 C193 C203 119.1(6) . .
C183 C193 H193 120.5 . .
C203 C193 H193 120.5 . .
C113 C203 O23 120.1(4) . .
C113 C203 C193 123.8(5) . .
O23 C203 C193 116.0(4) . .
N13 C213 C223 109.3(3) . .
N13 C213 C243 111.6(3) . .
C223 C213 C243 112.0(4) . .
N13 C213 H213 107.9 . .
C223 C213 H213 107.9 . .
C243 C213 H213 107.9 . .
O43 C223 O33 121.9(4) . .
O43 C223 C213 127.0(4) . .
O33 C223 C213 111.0(4) . .
O33 C233 H23A 109.5 . .
O33 C233 H23B 109.5 . .
H23A C233 H23B 109.5 . .
O33 C233 H23C 109.5 . .
H23A C233 H23C 109.5 . .
H23B C233 H23C 109.5 . .
C253 C243 C213 117.5(4) . .
C253 C243 H24A 107.9 . .
C213 C243 H24A 107.9 . .
C253 C243 H24B 107.9 . .
C213 C243 H24B 107.9 . .
H24A C243 H24B 107.2 . .
C243 C253 C263 111.2(5) . .
C243 C253 C273 107.8(5) . .
C263 C253 C273 109.2(5) . .
C243 C253 H253 109.5 . .
C263 C253 H253 109.5 . .
C273 C253 H253 109.5 . .
C253 C263 H26A 109.5 . .
C253 C263 H26B 109.5 . .
H26A C263 H26B 109.5 . .
C253 C263 H26C 109.5 . .
H26A C263 H26C 109.5 . .
H26B C263 H26C 109.5 . .
C253 C273 H27A 109.5 . .
C253 C273 H27B 109.5 . .
H27A C273 H27B 109.5 . .
C253 C273 H27C 109.5 . .
H27A C273 H27C 109.5 . .
H27B C273 H27C 109.5 . .
F2 B1 F3 116.0(7) . .
F2 B1 F4 109.9(5) . .
F3 B1 F4 113.6(6) . .
F2 B1 F1 103.8(6) . .
F3 B1 F1 106.7(5) . .
F4 B1 F1 105.8(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 O12 2.126(3) 3_655
Rh1 P3 2.1340(10) .
Rh1 O43 2.143(3) 3_655
Rh1 P2 2.2189(10) .
P2 C12 1.826(4) .
P2 C72 1.837(4) .
P2 C132 1.837(4) .
O12 C192 1.241(5) .
N12 C192 1.365(5) .
N12 C32 1.402(5) .
N12 H12 0.8800 .
N22 C192 1.328(5) .
N22 H22A 0.8800 .
N22 H22B 0.8800 .
C12 C22 1.388(5) .
C12 C62 1.392(5) .
C22 C32 1.396(5) .
C22 H22 0.9500 .
C32 C42 1.387(5) .
C42 C52 1.380(6) .
C42 H42 0.9500 .
C52 C62 1.387(6) .
C52 H52 0.9500 .
C62 H62 0.9500 .
C72 C122 1.376(6) .
C72 C82 1.390(6) .
C82 C92 1.377(6) .
C82 H82 0.9500 .
C92 C102 1.372(7) .
C92 H92 0.9500 .
C102 C112 1.383(7) .
C102 H102 0.9500 .
C112 C122 1.376(6) .
C112 H112 0.9500 .
C122 H122 0.9500 .
C132 C182 1.368(6) .
C132 C142 1.401(6) .
C142 C152 1.375(7) .
C142 H142 0.9500 .
C152 C162 1.355(7) .
C152 H152 0.9500 .
C162 C172 1.366(7) .
C162 H162 0.9500 .
C172 C182 1.384(7) .
C172 H172 0.9500 .
C182 H182 0.9500 .
P3 O13 1.620(3) .
P3 O23 1.632(3) .
P3 N13 1.634(3) .
O13 C13 1.386(5) .
O23 C203 1.386(5) .
O33 C223 1.313(5) .
O33 C233 1.457(7) .
O43 C223 1.215(5) .
N13 C213 1.456(5) .
N13 H13 0.8800 .
C13 C103 1.362(6) .
C13 C23 1.412(6) .
C23 C33 1.345(7) .
C23 H23 0.9500 .
C33 C43 1.373(9) .
C33 H33 0.9500 .
C43 C53 1.423(7) .
C43 C93 1.460(9) .
C53 C63 1.305(11) .
C53 H53 0.9500 .
C63 C73 1.396(12) .
C63 H63 0.9500 .
C73 C83 1.413(9) .
C73 H73 0.9500 .
C83 C93 1.403(8) .
C83 H83 0.9500 .
C93 C103 1.435(6) .
C103 C113 1.487(7) .
C113 C203 1.368(6) .
C113 C123 1.445(7) .
C123 C173 1.397(10) .
C123 C133 1.422(10) .
C133 C143 1.382(10) .
C133 H133 0.9500 .
C143 C153 1.368(16) .
C143 H143 0.9500 .
C153 C163 1.366(16) .
C153 H153 0.9500 .
C163 C173 1.428(9) .
C163 H163 0.9500 .
C173 C183 1.424(11) .
C183 C193 1.345(9) .
C183 H183 0.9500 .
C193 C203 1.405(6) .
C193 H193 0.9500 .
C213 C223 1.521(6) .
C213 C243 1.566(6) .
C213 H213 1.0000 .
C233 H23A 0.9800 .
C233 H23B 0.9800 .
C233 H23C 0.9800 .
C243 C253 1.494(7) .
C243 H24A 0.9900 .
C243 H24B 0.9900 .
C253 C263 1.529(8) .
C253 C273 1.553(8) .
C253 H253 1.0000 .
C263 H26A 0.9800 .
C263 H26B 0.9800 .
C263 H26C 0.9800 .
C273 H27A 0.9800 .
C273 H27B 0.9800 .
C273 H27C 0.9800 .
F1 B1 1.412(10) .
F2 B1 1.326(7) .
F3 B1 1.338(9) .
F4 B1 1.365(8) .
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
C72 P2 C12 C22 124.6(3) .
C132 P2 C12 C22 -128.0(3) .
Rh1 P2 C12 C22 -4.8(4) .
C72 P2 C12 C62 -56.4(4) .
C132 P2 C12 C62 51.0(4) .
Rh1 P2 C12 C62 174.2(3) .
C62 C12 C22 C32 0.5(6) .
P2 C12 C22 C32 179.6(3) .
C12 C22 C32 C42 1.1(6) .
C12 C22 C32 N12 179.7(4) .
C192 N12 C32 C42 -172.7(4) .
C192 N12 C32 C22 8.7(7) .
C22 C32 C42 C52 -1.5(6) .
N12 C32 C42 C52 179.9(4) .
C32 C42 C52 C62 0.2(7) .
C42 C52 C62 C12 1.4(7) .
C22 C12 C62 C52 -1.8(6) .
P2 C12 C62 C52 179.2(3) .
C12 P2 C72 C122 0.0(4) .
C132 P2 C72 C122 -108.1(4) .
Rh1 P2 C72 C122 130.8(3) .
C12 P2 C72 C82 -178.0(3) .
C132 P2 C72 C82 73.9(4) .
Rh1 P2 C72 C82 -47.2(4) .
C122 C72 C82 C92 4.7(7) .
P2 C72 C82 C92 -177.2(4) .
C72 C82 C92 C102 -1.8(8) .
C82 C92 C102 C112 -2.7(9) .
C92 C102 C112 C122 4.1(9) .
C102 C112 C122 C72 -1.2(8) .
C82 C72 C122 C112 -3.3(7) .
P2 C72 C122 C112 178.8(4) .
C12 P2 C132 C182 15.1(4) .
C72 P2 C132 C182 125.1(4) .
Rh1 P2 C132 C182 -111.6(4) .
C12 P2 C132 C142 -168.9(4) .
C72 P2 C132 C142 -58.9(4) .
Rh1 P2 C132 C142 64.4(4) .
C182 C132 C142 C152 -2.7(8) .
P2 C132 C142 C152 -179.0(5) .
C132 C142 C152 C162 1.2(10) .
C142 C152 C162 C172 1.2(9) .
C152 C162 C172 C182 -1.9(9) .
C142 C132 C182 C172 2.0(8) .
P2 C132 C182 C172 178.1(5) .
C162 C172 C182 C132 0.3(10) .
Rh1 O12 C192 N22 0.8(7) 3_655
Rh1 O12 C192 N12 -179.3(3) 3_655
C32 N12 C192 O12 -4.3(7) .
C32 N12 C192 N22 175.6(5) .
O23 P3 O13 C13 53.9(3) .
N13 P3 O13 C13 -47.1(3) .
Rh1 P3 O13 C13 -170.8(2) .
O13 P3 O23 C203 37.1(3) .
N13 P3 O23 C203 147.8(3) .
Rh1 P3 O23 C203 -91.9(3) .
O13 P3 N13 C213 73.4(4) .
O23 P3 N13 C213 -29.3(4) .
Rh1 P3 N13 C213 -160.2(3) .
P3 O13 C13 C103 -76.1(4) .
P3 O13 C13 C23 102.1(4) .
C103 C13 C23 C33 1.9(7) .
O13 C13 C23 C33 -176.2(4) .
C13 C23 C33 C43 2.5(8) .
C23 C33 C43 C53 176.0(6) .
C23 C33 C43 C93 -3.4(9) .
C33 C43 C53 C63 -177.5(7) .
C93 C43 C53 C63 1.9(10) .
C43 C53 C63 C73 0.9(13) .
C53 C63 C73 C83 -2.5(12) .
C63 C73 C83 C93 1.1(10) .
C73 C83 C93 C103 177.6(5) .
C73 C83 C93 C43 1.7(8) .
C33 C43 C93 C83 176.2(5) .
C53 C43 C93 C83 -3.2(8) .
C33 C43 C93 C103 0.2(8) .
C53 C43 C93 C103 -179.3(5) .
O13 C13 C103 C93 173.1(4) .
C23 C13 C103 C93 -5.0(6) .
O13 C13 C103 C113 -3.8(6) .
C23 C13 C103 C113 178.2(4) .
C83 C93 C103 C13 -172.1(5) .
C43 C93 C103 C13 3.8(6) .
C83 C93 C103 C113 4.6(7) .
C43 C93 C103 C113 -179.5(4) .
C13 C103 C113 C203 52.3(6) .
C93 C103 C113 C203 -124.3(5) .
C13 C103 C113 C123 -125.6(5) .
C93 C103 C113 C123 57.8(6) .
C203 C113 C123 C173 5.4(7) .
C103 C113 C123 C173 -176.6(5) .
C203 C113 C123 C133 -170.6(5) .
C103 C113 C123 C133 7.4(8) .
C173 C123 C133 C143 1.9(10) .
C113 C123 C133 C143 177.9(6) .
C123 C133 C143 C153 -0.3(12) .
C133 C143 C153 C163 0.5(15) .
C143 C153 C163 C173 -2.2(15) .
C133 C123 C173 C183 175.6(6) .
C113 C123 C173 C183 -0.5(9) .
C133 C123 C173 C163 -3.5(9) .
C113 C123 C173 C163 -179.5(6) .
C153 C163 C173 C123 3.7(12) .
C153 C163 C173 C183 -175.4(8) .
C123 C173 C183 C193 -3.6(10) .
C163 C173 C183 C193 175.4(6) .
C173 C183 C193 C203 2.5(9) .
C123 C113 C203 O23 177.1(4) .
C103 C113 C203 O23 -0.9(6) .
C123 C113 C203 C193 -6.8(7) .
C103 C113 C203 C193 175.1(4) .
P3 O23 C203 C113 -69.2(5) .
P3 O23 C203 C193 114.5(4) .
C183 C193 C203 C113 3.0(7) .
C183 C193 C203 O23 179.2(5) .
P3 N13 C213 C223 -142.6(3) .
P3 N13 C213 C243 93.0(4) .
Rh1 O43 C223 O33 -178.6(3) 3_655
Rh1 O43 C223 C213 4.1(7) 3_655
C233 O33 C223 O43 -0.5(8) .
C233 O33 C223 C213 177.1(5) .
N13 C213 C223 O43 -35.9(6) .
C243 C213 C223 O43 88.2(6) .
N13 C213 C223 O33 146.6(4) .
C243 C213 C223 O33 -89.3(5) .
N13 C213 C243 C253 -163.5(5) .
C223 C213 C243 C253 73.6(6) .
C213 C243 C253 C263 60.9(7) .
C213 C243 C253 C273 -179.4(5) .
