#------------------------------------------------------------------------------
#$Date: 2019-11-24 08:08:55 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/44/1554447.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_1554447
loop_
_publ_author_name
'Zhou, Chunhui'
'Hu, Jinsong'
'Wang, Yuan'
'Yao, Changguang'
'Chakraborty, Priyanka'
'Li, Huaifeng'
'Guan, Chao'
'Huang, Mei-Hui'
'Huang, Kuo-Wei'
_publ_section_title
;
 Selective carbonylation of benzene to benzaldehyde using a
 phosphorus--nitrogen PN3P--rhodium(i) complex
;
_journal_issue                   6
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              721
_journal_paper_doi               10.1039/C8QO00892B
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C92 H120 N6 O3 P4 Rh2'
_chemical_formula_weight         1687.64
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-06-04 deposited with the CCDC.
2018-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 120.9250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.2408(9)
_cell_length_b                   13.8295(4)
_cell_length_c                   25.4214(7)
_cell_measurement_reflns_used    8674
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      72.2
_cell_measurement_theta_min      3.5
_cell_volume                     8818.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  bruker-CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            79256
_diffrn_reflns_theta_full        72.22
_diffrn_reflns_theta_max         72.22
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    4.101
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3552.0
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         8674
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0417P)²+13.8314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                8302
_reflns_number_total             8674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8qo00892b2.cif
_cod_data_source_block           123
_cod_original_cell_volume        8818.6(4)
_cod_original_sg_symbol_H-M      C_2/c
_cod_database_code               1554447
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.11933(7) 0.49912(14) 0.04855(8) 0.0284(4) Uani 1 1 d .
C2 C 0.11329(9) 0.56186(16) 0.00270(9) 0.0381(5) Uani 1 1 d .
H2 H 0.0922 0.5444 -0.0393 0.046 Uiso 1 1 calc R
C3 C 0.13884(9) 0.65033(16) 0.01986(10) 0.0400(5) Uani 1 1 d .
H3 H 0.1350 0.6945 -0.0108 0.048 Uiso 1 1 calc R
C4 C 0.16975(9) 0.67532(15) 0.08074(10) 0.0372(4) Uani 1 1 d .
H4 H 0.1873 0.7361 0.0925 0.045 Uiso 1 1 calc R
C5 C 0.17464(8) 0.60885(14) 0.12486(9) 0.0296(4) Uani 1 1 d .
C6 C 0.20148(8) 0.61356(15) 0.29047(9) 0.0325(4) Uani 1 1 d .
H6 H 0.2251 0.6717 0.3031 0.039 Uiso 1 1 calc R
C7 C 0.14360(9) 0.64820(18) 0.25981(11) 0.0444(5) Uani 1 1 d .
H7A H 0.1370 0.7028 0.2316 0.053 Uiso 1 1 calc R
H7B H 0.1184 0.5952 0.2367 0.053 Uiso 1 1 calc R
C8 C 0.13819(12) 0.6800(2) 0.31350(14) 0.0662(8) Uani 1 1 d .
H8A H 0.1515 0.7469 0.3260 0.079 Uiso 1 1 calc R
H8B H 0.1005 0.6772 0.3026 0.079 Uiso 1 1 calc R
C9 C 0.17178(12) 0.6094(2) 0.36443(13) 0.0612(7) Uani 1 1 d .
H9A H 0.1489 0.5597 0.3674 0.073 Uiso 1 1 calc R
H9B H 0.1916 0.6437 0.4042 0.073 Uiso 1 1 calc R
C10 C 0.21097(10) 0.56183(17) 0.34867(10) 0.0408(5) Uani 1 1 d .
H10A H 0.2482 0.5707 0.3826 0.049 Uiso 1 1 calc R
H10B H 0.2036 0.4917 0.3410 0.049 Uiso 1 1 calc R
C11 C 0.28692(8) 0.52731(16) 0.28177(9) 0.0370(4) Uani 1 1 d .
H11 H 0.3034 0.5917 0.2990 0.044 Uiso 1 1 calc R
C12 C 0.30692(10) 0.4917(2) 0.23955(13) 0.0591(7) Uani 1 1 d .
H12 H 0.3033 0.5270 0.2033 0.071 Uiso 1 1 calc R
C13 C 0.30765(9) 0.4538(2) 0.33478(11) 0.0486(5) Uani 1 1 d .
H13A H 0.3236 0.4874 0.3748 0.058 Uiso 1 1 calc R
H13B H 0.2784 0.4115 0.3300 0.058 Uiso 1 1 calc R
C14 C 0.3247(2) 0.3955(4) 0.2565(3) 0.0494(12) Uani 0.50 1 d P
H14A H 0.3521 0.3788 0.2462 0.059 Uiso 0.50 1 calc PR
H14B H 0.2947 0.3492 0.2359 0.059 Uiso 0.50 1 calc PR
C15 C 0.16226(8) 0.24573(14) 0.08043(9) 0.0307(4) Uani 1 1 d .
H15 H 0.1773 0.1944 0.1127 0.037 Uiso 1 1 calc R
C16 C 0.13533(9) 0.19582(18) 0.01673(10) 0.0432(5) Uani 1 1 d .
H16A H 0.1304 0.1259 0.0206 0.052 Uiso 1 1 calc R
H16B H 0.1001 0.2252 -0.0113 0.052 Uiso 1 1 calc R
C17 C 0.20938(8) 0.30452(16) 0.08479(9) 0.0357(4) Uani 1 1 d .
H17A H 0.2102 0.3708 0.1000 0.043 Uiso 1 1 calc R
H17B H 0.2438 0.2725 0.1127 0.043 Uiso 1 1 calc R
C18 C 0.19886(11) 0.3071(2) 0.01984(12) 0.0533(6) Uani 1 1 d .
H18A H 0.1748 0.3613 -0.0036 0.064 Uiso 1 1 calc R
H18B H 0.2326 0.3142 0.0199 0.064 Uiso 1 1 calc R
C19 C 0.17288(12) 0.2113(2) -0.00717(12) 0.0574(7) Uani 1 1 d .
H19A H 0.1997 0.1590 0.0067 0.069 Uiso 1 1 calc R
H19B H 0.1530 0.2138 -0.0525 0.069 Uiso 1 1 calc R
C20 C 0.06002(8) 0.24972(15) 0.07029(9) 0.0339(4) Uani 1 1 d .
H20 H 0.0441 0.2340 0.0258 0.041 Uiso 1 1 calc R
C21 C 0.07232(10) 0.15479(17) 0.10617(13) 0.0479(5) Uani 1 1 d .
H21A H 0.0887 0.1071 0.0917 0.057 Uiso 1 1 calc R
H21B H 0.0966 0.1657 0.1506 0.057 Uiso 1 1 calc R
C22 C 0.01741(12) 0.1206(2) 0.09241(17) 0.0705(8) Uani 1 1 d .
H22A H 0.0002 0.0796 0.0552 0.085 Uiso 1 1 calc R
H22B H 0.0206 0.0829 0.1273 0.085 Uiso 1 1 calc R
C23 C -0.01443(16) 0.2111(3) 0.0826(3) 0.1042(16) Uani 1 1 d .
H23A H -0.0208 0.2204 0.1170 0.125 Uiso 1 1 calc R
H23B H -0.0494 0.2062 0.0441 0.125 Uiso 1 1 calc R
C24 C 0.01688(9) 0.29596(18) 0.07918(12) 0.0479(6) Uani 1 1 d .
H24A H 0.0331 0.3344 0.1175 0.058 Uiso 1 1 calc R
H24B H -0.0064 0.3386 0.0442 0.058 Uiso 1 1 calc R
C25 C 0.17827(8) 0.32197(14) 0.24073(9) 0.0318(4) Uani 1 1 d .
C26 C 0.14820(8) 0.32221(14) 0.27512(9) 0.0344(4) Uani 1 1 d .
C27 C 0.16567(12) 0.26708(18) 0.32772(11) 0.0531(6) Uani 1 1 d .
H27 H 0.1954 0.2252 0.3412 0.064 Uiso 1 1 calc R
C28 C 0.13985(17) 0.2727(2) 0.36085(14) 0.0746(9) Uani 1 1 d .
H28 H 0.1523 0.2355 0.3971 0.089 Uiso 1 1 calc R
C29 C 0.09672(15) 0.3317(3) 0.34129(15) 0.0739(9) Uani 1 1 d .
H29 H 0.0792 0.3351 0.3640 0.089 Uiso 1 1 calc R
C30 C 0.07827(12) 0.3866(2) 0.28861(14) 0.0607(7) Uani 1 1 d .
H30 H 0.0481 0.4274 0.2751 0.073 Uiso 1 1 calc R
C31 C 0.10427(9) 0.38163(18) 0.25564(10) 0.0416(5) Uani 1 1 d .
H31 H 0.0918 0.4193 0.2195 0.050 Uiso 1 1 calc R
C32 C 0.00036(12) 0.5590(3) 0.13301(15) 0.0755(9) Uani 1 1 d D
H32 H -0.0040 0.4933 0.1405 0.091 Uiso 1 1 calc R
C33 C -0.02322(16) 0.6279(4) 0.1464(2) 0.0970(13) Uani 1 1 d .
H33 H -0.0449 0.6107 0.1627 0.116 Uiso 1 1 calc R
C34 C -0.01730(19) 0.7226(4) 0.1374(2) 0.1118(17) Uani 1 1 d .
H34 H -0.0345 0.7711 0.1476 0.134 Uiso 1 1 calc R
C35 C 0.01515(18) 0.7488(3) 0.1125(2) 0.1116(18) Uani 1 1 d .
H35 H 0.0209 0.8144 0.1063 0.134 Uiso 1 1 calc R
C36 C 0.03814(12) 0.6719(3) 0.09762(15) 0.0783(10) Uani 1 1 d .
H36 H 0.0591 0.6848 0.0796 0.094 Uiso 1 1 calc R
C37 C 0.03040(12) 0.5810(3) 0.10893(15) 0.0691(9) Uani 1 1 d D
H37 H 0.0468 0.5300 0.0995 0.083 Uiso 1 1 calc R
C38 C 0.1731(2) 0.0137(3) 0.40708(18) 0.0877(11) Uani 1 1 d .
H38 H 0.1604 -0.0164 0.3684 0.105 Uiso 1 1 calc R
C39 C 0.21066(19) 0.1003(3) 0.51848(18) 0.0828(11) Uani 1 1 d .
H39 H 0.2245 0.1306 0.5573 0.099 Uiso 1 1 calc R
C40 C 0.22463(18) 0.0390(3) 0.44185(19) 0.0819(10) Uani 1 1 d .
H40 H 0.2483 0.0266 0.4274 0.098 Uiso 1 1 calc R
C41 C 0.24333(18) 0.0818(3) 0.4970(2) 0.0855(11) Uani 1 1 d .
H41 H 0.2799 0.0989 0.5208 0.103 Uiso 1 1 calc R
C42 C 0.1588(2) 0.0767(3) 0.4857(2) 0.0855(13) Uani 1 1 d .
H42 H 0.1362 0.0900 0.5015 0.103 Uiso 1 1 calc R
C43 C 0.13798(17) 0.0324(3) 0.4284(2) 0.0921(12) Uani 1 1 d .
H43 H 0.1013 0.0154 0.4046 0.111 Uiso 1 1 calc R
C44 C 0.0249(3) -0.0526(5) 0.2514(3) 0.151(3) Uani 1 1 d .
H44A H 0.0210 -0.0868 0.2151 0.181 Uiso 1 1 calc R
H44B H 0.0515 -0.0879 0.2885 0.181 Uiso 1 1 calc R
C45 C 0.0437(2) 0.0451(7) 0.2529(3) 0.168(4) Uani 1 1 d .
H45A H 0.0486 0.0559 0.2176 0.202 Uiso 1 1 calc R
H45B H 0.0784 0.0554 0.2912 0.202 Uiso 1 1 calc R
C46 C 0.34958(16) 0.3955(3) 0.3301(2) 0.0879(12) Uani 1 1 d .
H46 H 0.3689 0.3392 0.3571 0.105 Uiso 1 1 calc R
C14' C 0.3584(4) 0.4277(5) 0.2887(5) 0.085(2) Uani 0.50 1 d P
H14C H 0.3640 0.3731 0.2675 0.101 Uiso 0.50 1 calc PR
H14D H 0.3909 0.4683 0.3078 0.101 Uiso 0.50 1 calc PR
H2N H 0.0793(11) 0.395(2) 0.0031(14) 0.050(8) Uiso 1 1 d .
H3N H 0.2236(11) 0.673(2) 0.1970(12) 0.048(7) Uiso 1 1 d .
N1 N 0.14915(6) 0.52240(11) 0.10870(7) 0.0264(3) Uani 1 1 d .
N2 N 0.09610(7) 0.40888(12) 0.03696(8) 0.0322(4) Uani 1 1 d .
N3 N 0.20511(8) 0.62643(13) 0.18603(8) 0.0370(4) Uani 1 1 d .
O1 O 0.21336(7) 0.25988(13) 0.25670(9) 0.0555(4) Uani 1 1 d .
O2 O 0.0000 0.1191(5) 0.2500 0.252(6) Uani 1 2 d S
P2 P 0.214173(19) 0.54067(3) 0.23908(2) 0.02787(10) Uani 1 1 d .
P3 P 0.119155(18) 0.32455(3) 0.09481(2) 0.02620(10) Uani 1 1 d .
Rh1 Rh 0.162418(5) 0.420254(9) 0.177118(5) 0.02389(5) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 C1 N2 114.68(16) .
N1 C1 C2 121.97(18) .
N2 C1 C2 123.34(18) .
C3 C2 C1 118.22(19) .
C3 C2 H2 120.9 .
C1 C2 H2 120.9 .
C4 C3 C2 120.89(19) .
C4 C3 H3 119.6 .
C2 C3 H3 119.6 .
C3 C4 C5 118.28(19) .
C3 C4 H4 120.9 .
C5 C4 H4 120.9 .
N1 C5 N3 116.07(17) .
N1 C5 C4 121.50(17) .
N3 C5 C4 122.44(19) .
C7 C6 C10 103.98(18) .
C7 C6 P2 112.63(14) .
C10 C6 P2 115.35(15) .
C7 C6 H6 108.2 .
C10 C6 H6 108.2 .
P2 C6 H6 108.2 .
C8 C7 C6 103.38(19) .
C8 C7 H7A 111.1 .
C6 C7 H7A 111.1 .
C8 C7 H7B 111.1 .
C6 C7 H7B 111.1 .
H7A C7 H7B 109.1 .
C9 C8 C7 105.2(2) .
C9 C8 H8A 110.7 .
C7 C8 H8A 110.7 .
C9 C8 H8B 110.7 .
C7 C8 H8B 110.7 .
H8A C8 H8B 108.8 .
C8 C9 C10 107.2(2) .
C8 C9 H9A 110.3 .
C10 C9 H9A 110.3 .
C8 C9 H9B 110.3 .
C10 C9 H9B 110.3 .
H9A C9 H9B 108.5 .
C6 C10 C9 105.1(2) .
C6 C10 H10A 110.7 .
C9 C10 H10A 110.7 .
C6 C10 H10B 110.7 .
C9 C10 H10B 110.7 .
H10A C10 H10B 108.8 .
C13 C11 C12 106.2(2) .
C13 C11 P2 113.51(15) .
C12 C11 P2 111.07(15) .
C13 C11 H11 108.7 .
C12 C11 H11 108.7 .
P2 C11 H11 108.7 .
C14 C12 C11 107.5(3) .
C14 C12 C14' 37.6(3) .
C11 C12 C14' 99.8(3) .
C14 C12 H12 126.0 .
C11 C12 H12 126.0 .
C14' C12 H12 126.0 .
C46 C13 C11 104.6(2) .
C46 C13 H13A 110.8 .
C11 C13 H13A 110.8 .
C46 C13 H13B 110.8 .
C11 C13 H13B 110.8 .
H13A C13 H13B 108.9 .
C12 C14 C46 103.2(3) .
C12 C14 H14A 111.1 .
C46 C14 H14A 111.1 .
C12 C14 H14B 111.1 .
C46 C14 H14B 111.1 .
H14A C14 H14B 109.1 .
C16 C15 C17 105.25(16) .
C16 C15 P3 116.03(14) .
C17 C15 P3 110.42(14) .
C16 C15 H15 108.3 .
C17 C15 H15 108.3 .
P3 C15 H15 108.3 .
C19 C16 C15 105.73(18) .
C19 C16 H16A 110.6 .
C15 C16 H16A 110.6 .
C19 C16 H16B 110.6 .
C15 C16 H16B 110.6 .
H16A C16 H16B 108.7 .
C18 C17 C15 104.96(17) .
C18 C17 H17A 110.8 .
C15 C17 H17A 110.8 .
C18 C17 H17B 110.8 .
C15 C17 H17B 110.8 .
H17A C17 H17B 108.8 .
C19 C18 C17 104.4(2) .
C19 C18 H18A 110.9 .
C17 C18 H18A 110.9 .
C19 C18 H18B 110.9 .
C17 C18 H18B 110.9 .
H18A C18 H18B 108.9 .
C18 C19 C16 103.95(19) .
C18 C19 H19A 111.0 .
C16 C19 H19A 111.0 .
C18 C19 H19B 111.0 .
C16 C19 H19B 111.0 .
H19A C19 H19B 109.0 .
C24 C20 C21 103.25(18) .
C24 C20 P3 114.83(15) .
C21 C20 P3 112.99(15) .
C24 C20 H20 108.5 .
C21 C20 H20 108.5 .
P3 C20 H20 108.5 .
C22 C21 C20 103.3(2) .
C22 C21 H21A 111.1 .
C20 C21 H21A 111.1 .
C22 C21 H21B 111.1 .
C20 C21 H21B 111.1 .
H21A C21 H21B 109.1 .
C23 C22 C21 105.6(2) .
C23 C22 H22A 110.6 .
C21 C22 H22A 110.6 .
C23 C22 H22B 110.6 .
C21 C22 H22B 110.6 .
H22A C22 H22B 108.8 .
C22 C23 C24 108.2(2) .
C22 C23 H23A 110.1 .
C24 C23 H23A 110.1 .
C22 C23 H23B 110.1 .
C24 C23 H23B 110.1 .
H23A C23 H23B 108.4 .
C23 C24 C20 104.7(2) .
C23 C24 H24A 110.8 .
C20 C24 H24A 110.8 .
C23 C24 H24B 110.8 .
C20 C24 H24B 110.8 .
H24A C24 H24B 108.9 .
O1 C25 C26 116.04(18) .
O1 C25 Rh1 123.55(16) .
C26 C25 Rh1 120.36(14) .
C31 C26 C27 119.0(2) .
C31 C26 C25 119.90(18) .
C27 C26 C25 121.0(2) .
C26 C27 C28 120.4(3) .
C26 C27 H27 119.8 .
C28 C27 H27 119.8 .
C29 C28 C27 120.0(3) .
C29 C28 H28 120.0 .
C27 C28 H28 120.0 .
C28 C29 C30 120.5(3) .
C28 C29 H29 119.7 .
C30 C29 H29 119.7 .
C29 C30 C31 119.5(3) .
C29 C30 H30 120.2 .
C31 C30 H30 120.2 .
C26 C31 C30 120.5(2) .
C26 C31 H31 119.8 .
C30 C31 H31 119.8 .
C33 C32 C37 120.4(4) .
C33 C32 H32 119.8 .
C37 C32 H32 119.8 .
C32 C33 C34 121.8(5) .
C32 C33 H33 119.1 .
C34 C33 H33 119.1 .
C33 C34 C35 119.2(4) .
C33 C34 H34 120.4 .
C35 C34 H34 120.4 .
C36 C35 C34 116.4(4) .
C36 C35 H35 121.8 .
C34 C35 H35 121.8 .
C37 C36 C35 119.7(4) .
C37 C36 H36 120.1 .
C35 C36 H36 120.1 .
C32 C37 C36 122.4(4) .
C32 C37 H37 118.8 .
C36 C37 H37 118.8 .
C40 C38 C43 119.5(4) .
C40 C38 H38 120.3 .
C43 C38 H38 120.3 .
C42 C39 C41 120.9(4) .
C42 C39 H39 119.6 .
C41 C39 H39 119.6 .
C38 C40 C41 121.0(4) .
C38 C40 H40 119.5 .
C41 C40 H40 119.5 .
C39 C41 C40 120.7(4) .
C39 C41 H41 119.6 .
C40 C41 H41 119.6 .
C39 C42 C43 120.0(4) .
C39 C42 H42 120.0 .
C43 C42 H42 120.0 .
C42 C43 C38 117.9(4) .
C42 C43 H43 121.0 .
C38 C43 H43 121.0 .
C44 C44 C45 111.5(4) 2
C44 C44 H44A 109.3 2
C45 C44 H44A 109.3 .
C44 C44 H44B 109.3 2
C45 C44 H44B 109.3 .
H44A C44 H44B 108.0 .
C44 C45 O2 108.0(5) .
C44 C45 H45A 110.1 .
O2 C45 H45A 110.1 .
C44 C45 H45B 110.1 .
O2 C45 H45B 110.1 .
H45A C45 H45B 108.4 .
C14' C46 C13 112.9(4) .
C14' C46 C14 38.3(5) .
C13 C46 C14 100.9(3) .
C14' C46 H46 123.6 .
C13 C46 H46 123.6 .
C14 C46 H46 123.6 .
C46 C14' C12 108.7(5) .
C46 C14' H14C 109.9 .
C12 C14' H14C 109.9 .
C46 C14' H14D 109.9 .
C12 C14' H14D 109.9 .
H14C C14' H14D 108.3 .
C1 N1 C5 119.13(16) .
C1 N1 Rh1 120.62(12) .
C5 N1 Rh1 119.97(12) .
C1 N2 P3 119.84(13) .
C1 N2 H2N 116(2) .
P3 N2 H2N 122(2) .
C5 N3 P2 121.52(15) .
C5 N3 H3N 118(2) .
P2 N3 H3N 119(2) .
C45 O2 C45 101.0(7) 2
N3 P2 C6 100.05(9) .
N3 P2 C11 101.48(10) .
C6 P2 C11 103.40(9) .
N3 P2 Rh1 100.64(6) .
C6 P2 Rh1 126.48(7) .
C11 P2 Rh1 119.76(7) .
N2 P3 C20 101.88(9) .
N2 P3 C15 103.85(9) .
C20 P3 C15 102.80(9) .
N2 P3 Rh1 100.56(6) .
C20 P3 Rh1 129.39(7) .
C15 P3 Rh1 114.86(6) .
C25 Rh1 N1 176.74(7) .
C25 Rh1 P3 98.07(6) .
N1 Rh1 P3 81.35(4) .
C25 Rh1 P2 98.35(6) .
N1 Rh1 P2 81.66(4) .
P3 Rh1 P2 160.531(18) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.353(2) .
C1 N2 1.378(3) .
C1 C2 1.390(3) .
C2 C3 1.382(3) .
C2 H2 0.9500 .
C3 C4 1.376(3) .
C3 H3 0.9500 .
C4 C5 1.399(3) .
C4 H4 0.9500 .
C5 N1 1.356(2) .
C5 N3 1.359(3) .
C6 C7 1.532(3) .
C6 C10 1.535(3) .
C6 P2 1.8327(19) .
C6 H6 1.0000 .
C7 C8 1.518(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.512(4) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.543(3) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C13 1.542(3) .
C11 C12 1.543(3) .
C11 P2 1.834(2) .
C11 H11 1.0000 .
C12 C14 1.413(6) .
C12 C14' 1.636(9) .
C12 H12 1.0000 .
C13 C46 1.523(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C46 1.623(7) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.552(3) .
C15 C17 1.554(3) .
C15 P3 1.8395(19) .
C15 H15 1.0000 .
C16 C19 1.519(3) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.516(3) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.505(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C24 1.531(3) .
C20 C21 1.532(3) .
C20 P3 1.828(2) .
C20 H20 1.0000 .
C21 C22 1.532(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.503(5) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.518(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 O1 1.236(3) .
C25 C26 1.525(3) .
C25 Rh1 1.9766(19) .
C26 C31 1.384(3) .
C26 C27 1.389(3) .
C27 C28 1.392(4) .
C27 H27 0.9500 .
C28 C29 1.363(5) .
C28 H28 0.9500 .
C29 C30 1.385(5) .
C29 H29 0.9500 .
C30 C31 1.393(3) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 C33 1.318(5) .
C32 C37 1.339(5) .
C32 H32 0.9500 .
C33 C34 1.356(7) .
C33 H33 0.9500 .
C34 C35 1.432(7) .
C34 H34 0.9500 .
C35 C36 1.409(6) .
C35 H35 0.9500 .
C36 C37 1.335(5) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C40 1.343(6) .
C38 C43 1.410(6) .
C38 H38 0.9500 .
C39 C42 1.344(6) .
C39 C41 1.347(6) .
C39 H39 0.9500 .
C40 C41 1.351(6) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 C43 1.399(6) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C44 C44 1.420(14) 2
C44 C45 1.452(9) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 O2 1.608(9) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C14' 1.284(9) .
C46 H46 1.0000 .
C14' H14C 0.9900 .
C14' H14D 0.9900 .
N1 Rh1 2.1161(15) .
N2 P3 1.7200(17) .
N2 H2N 0.76(3) .
N3 P2 1.7112(18) .
N3 H3N 0.80(3) .
O2 C45 1.608(9) 2
P2 Rh1 2.2571(5) .
P3 Rh1 2.2383(5) .
