#------------------------------------------------------------------------------
#$Date: 2019-11-26 01:55:22 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242340 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/23/4132356.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_4132356
loop_
_publ_author_name
'Zhang, Jiajing'
'Zhang, Wentao'
'Xu, Minghui'
'Zhang, Yang'
'Fu, Xuefeng'
'Fang, Huayi'
_publ_section_title
;
 Production of Formamides from CO and Amines Induced by Porphyrin
 Rhodium(II) Metalloradical.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6656
_journal_page_last               6660
_journal_paper_doi               10.1021/jacs.8b03029
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C64 H68 N5 O2 Rh, 2(C4 H8 O)'
_chemical_formula_sum            'C72 H84 N5 O4 Rh'
_chemical_formula_weight         1186.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-08-25
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                93.224(3)
_cell_angle_beta                 99.919(4)
_cell_angle_gamma                93.288(5)
_cell_formula_units_Z            1
_cell_length_a                   10.430(3)
_cell_length_b                   11.159(3)
_cell_length_c                   13.768(4)
_cell_measurement_reflns_used    5441
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4843
_cell_measurement_theta_min      2.2717
_cell_volume                     1572.3(8)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution
;
'SHELXT (Sheldrick, 2014)'
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.1211
	          2theta: -20.1797
scan:
	Number of images: 356
	           Slice: -110.0000 - 68.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 45.1211
	          2theta: -20.1797
scan:
	Number of images: 338
	           Slice: -110.0000 - 59.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.1211
	          2theta: -20.1797
;
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0405
_diffrn_orient_matrix_UB_12      0.0474
_diffrn_orient_matrix_UB_13      -0.0750
_diffrn_orient_matrix_UB_21      -0.0753
_diffrn_orient_matrix_UB_22      -0.0492
_diffrn_orient_matrix_UB_23      0.0016
_diffrn_orient_matrix_UB_31      -0.0387
_diffrn_orient_matrix_UB_32      0.0513
_diffrn_orient_matrix_UB_33      0.0364
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17899
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.940
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.329
_exptl_crystal_size_min          0.294
_refine_diff_density_max         1.617
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         7128
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.344
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0504
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1564
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7018
_reflns_number_total             7128
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b03029_si_002.cif
_cod_data_source_block           (TMP)RhCONHPr
_cod_original_cell_volume        1572.2(8)
_cod_database_code               4132356
_shelxl_version_number           2013-4
_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.
;
_diffrn_number_total             7135
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C33) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
3. Others
 Fixed Sof: O1(0.5) N31(0.5) H31(0.5) C29(0.5) C30(0.5) H30A(0.5) H30B(0.5)
 C31(0.5) H31A(0.5) H31B(0.5) C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5) C39(0.5)
 H39A(0.5) H39B(0.5) C37(0.5) H37A(0.5) H37B(0.5) O2(0.5) C38(0.5) H38A(0.5)
 H38B(0.5) C40(0.5) H40A(0.5) H40B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B), C39(H39A,H39B), C37(H37A,H37B), C38(H38A,H38B),
 C40(H40A,H40B)
4.b Me refined with riding coordinates:
 C26(H26A,H26B,H26C)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C13(H13), C15(H15), C22(H22), C24(H24),
 N31(H31)
4.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.5000 0.5000 0.5000 0.02811(12) Uani 1 2 d S T P . .
N29 N 0.3651(2) 0.3865(2) 0.54321(15) 0.0351(4) Uani 1 1 d . . . . .
N30 N 0.3925(2) 0.4901(2) 0.36181(15) 0.0342(4) Uani 1 1 d . . . . .
C1 C 0.3674(3) 0.3478(2) 0.63660(18) 0.0356(5) Uani 1 1 d . . . . .
C2 C 0.2524(3) 0.2687(2) 0.63637(19) 0.0387(6) Uani 1 1 d . . . . .
H2 H 0.2300 0.2313 0.6904 0.046 Uiso 1 1 calc R . . . .
C3 C 0.1836(3) 0.2589(2) 0.54371(19) 0.0381(5) Uani 1 1 d . . . . .
H3 H 0.1061 0.2124 0.5217 0.046 Uiso 1 1 calc R . . . .
C4 C 0.2525(2) 0.3337(2) 0.48502(18) 0.0333(5) Uani 1 1 d . . . . .
C5 C 0.2118(2) 0.3489(2) 0.38473(17) 0.0303(5) Uani 1 1 d . . . . .
C6 C 0.2766(2) 0.4229(2) 0.32885(17) 0.0319(5) Uani 1 1 d . . . . .
C7 C 0.2324(3) 0.4425(2) 0.22601(17) 0.0353(5) Uani 1 1 d . . . . .
H7 H 0.1565 0.4081 0.1863 0.042 Uiso 1 1 calc R . . . .
C8 C 0.3215(3) 0.5200(2) 0.19808(18) 0.0360(5) Uani 1 1 d . . . . .
H8 H 0.3179 0.5492 0.1358 0.043 Uiso 1 1 calc R . . . .
C9 C 0.4222(2) 0.5487(2) 0.28208(17) 0.0338(5) Uani 1 1 d . . . . .
C10 C 0.5349(3) 0.6232(2) 0.28211(18) 0.0342(5) Uani 1 1 d . . . . .
C11 C 0.0913(2) 0.2753(2) 0.33270(17) 0.0282(4) Uani 1 1 d . . . . .
C12 C -0.0308(2) 0.3237(2) 0.32070(18) 0.0339(5) Uani 1 1 d . . . . .
C13 C -0.1403(2) 0.2519(3) 0.2739(2) 0.0414(6) Uani 1 1 d . . . . .
H13 H -0.2217 0.2837 0.2653 0.050 Uiso 1 1 calc R . . . .
C14 C -0.1305(3) 0.1343(3) 0.2398(2) 0.0472(7) Uani 1 1 d . . . . .
C15 C -0.0086(3) 0.0886(3) 0.2517(2) 0.0433(6) Uani 1 1 d . . . . .
H15 H -0.0011 0.0100 0.2283 0.052 Uiso 1 1 calc R . . . .
C16 C 0.1027(2) 0.1572(2) 0.29779(18) 0.0328(5) Uani 1 1 d . . . . .
C17 C -0.0456(3) 0.4522(3) 0.3563(3) 0.0505(7) Uani 1 1 d . . . . .
H17A H 0.0117 0.4714 0.4184 0.076 Uiso 1 1 calc GR . . . .
H17B H -0.1342 0.4609 0.3646 0.076 Uiso 1 1 calc GR . . . .
H17C H -0.0237 0.5057 0.3086 0.076 Uiso 1 1 calc GR . . . .
C18 C -0.2508(4) 0.0553(4) 0.1897(4) 0.0758(12) Uani 1 1 d . . . . .
H18A H -0.3139 0.0522 0.2328 0.114 Uiso 1 1 calc GR . . . .
H18B H -0.2261 -0.0245 0.1755 0.114 Uiso 1 1 calc GR . . . .
H18C H -0.2880 0.0886 0.1292 0.114 Uiso 1 1 calc GR . . . .
C19 C 0.2335(3) 0.1033(3) 0.3096(2) 0.0466(6) Uani 1 1 d . . . . .
H19A H 0.2935 0.1539 0.2818 0.070 Uiso 1 1 calc GR . . . .
H19B H 0.2238 0.0247 0.2759 0.070 Uiso 1 1 calc GR . . . .
H19C H 0.2665 0.0969 0.3785 0.070 Uiso 1 1 calc GR . . . .
C20 C 0.5508(2) 0.6736(2) 0.18466(17) 0.0312(5) Uani 1 1 d . . . . .
C21 C 0.6122(2) 0.6074(2) 0.11927(18) 0.0336(5) Uani 1 1 d . . . . .
C22 C 0.6269(3) 0.6550(3) 0.03022(19) 0.0391(6) Uani 1 1 d . . . . .
H22 H 0.6681 0.6113 -0.0135 0.047 Uiso 1 1 calc R . . . .
C23 C 0.5822(3) 0.7657(2) 0.00469(18) 0.0370(5) Uani 1 1 d . . . . .
C24 C 0.5200(3) 0.8287(2) 0.0700(2) 0.0373(5) Uani 1 1 d . . . . .
H24 H 0.4876 0.9022 0.0533 0.045 Uiso 1 1 calc R . . . .
C25 C 0.5044(3) 0.7849(2) 0.16067(19) 0.0352(5) Uani 1 1 d . . . . .
C26 C 0.6016(4) 0.8142(3) -0.0926(2) 0.0563(8) Uani 1 1 d . . . . .
H26A H 0.5184 0.8176 -0.1345 0.084 Uiso 1 1 calc R . . . .
H26B H 0.6544 0.7622 -0.1243 0.084 Uiso 1 1 calc R . . . .
H26C H 0.6443 0.8935 -0.0807 0.084 Uiso 1 1 calc R . . . .
C27 C 0.4390(4) 0.8582(3) 0.2312(3) 0.0583(9) Uani 1 1 d . . . . .
H27A H 0.3584 0.8165 0.2384 0.087 Uiso 1 1 calc GR . . . .
H27B H 0.4216 0.9350 0.2055 0.087 Uiso 1 1 calc GR . . . .
H27C H 0.4953 0.8698 0.2944 0.087 Uiso 1 1 calc GR . . . .
C28 C 0.6628(3) 0.4866(3) 0.1423(2) 0.0492(7) Uani 1 1 d . . . . .
H28A H 0.7503 0.4976 0.1788 0.074 Uiso 1 1 calc GR . . . .
H28B H 0.6624 0.4393 0.0818 0.074 Uiso 1 1 calc GR . . . .
H28C H 0.6080 0.4458 0.1811 0.074 Uiso 1 1 calc GR . . . .
O1 O 0.6228(4) 0.3668(4) 0.3751(3) 0.0463(9) Uani 0.5 1 d . . . A 1
N31 N 0.5996(5) 0.2789(4) 0.5142(4) 0.0440(11) Uani 0.5 1 d . . . A 1
H31 H 0.5664 0.2826 0.5672 0.053 Uiso 0.5 1 calc R . . A 1
C29 C 0.5824(5) 0.3722(5) 0.4525(4) 0.0334(10) Uani 0.5 1 d . . . A 1
C30 C 0.6718(9) 0.1734(7) 0.4940(6) 0.0494(14) Uani 0.5 1 d . . . A 1
H30A H 0.6602 0.1571 0.4230 0.059 Uiso 0.5 1 calc R . . A 1
H30B H 0.6329 0.1045 0.5209 0.059 Uiso 0.5 1 calc R . . A 1
C31 C 0.8135(13) 0.1838(18) 0.5342(13) 0.068(4) Uani 0.5 1 d . . . A 1
H31A H 0.8272 0.2020 0.6051 0.082 Uiso 0.5 1 calc R . . A 1
H31B H 0.8552 0.2492 0.5049 0.082 Uiso 0.5 1 calc R . . A 1
C32 C 0.8764(15) 0.0638(13) 0.5113(12) 0.128(5) Uani 0.5 1 d . . . A 1
H32A H 0.8131 0.0102 0.4685 0.192 Uiso 0.5 1 calc GR . . A 1
H32B H 0.9049 0.0268 0.5718 0.192 Uiso 0.5 1 calc GR . . A 1
H32C H 0.9498 0.0807 0.4794 0.192 Uiso 0.5 1 calc GR . . A 1
O3 O 1.0855(8) 0.8354(6) 0.1393(6) 0.204(3) Uani 1 1 d . U . . .
C33 C 0.9952(10) 0.7309(9) 0.1408(8) 0.166(3) Uani 1 1 d . U . . .
H33A H 1.0218 0.6885 0.1997 0.199 Uiso 1 1 calc R . . . .
H33B H 0.9079 0.7564 0.1413 0.199 Uiso 1 1 calc R . . . .
C34 C 0.9964(7) 0.6551(6) 0.0559(6) 0.116(2) Uani 1 1 d . U . . .
H34A H 0.9089 0.6384 0.0186 0.139 Uiso 1 1 calc R . . . .
H34B H 1.0326 0.5795 0.0737 0.139 Uiso 1 1 calc R . . . .
C35 C 1.0794(14) 0.7222(12) -0.0018(9) 0.215(5) Uani 1 1 d . U . . .
H35A H 1.1620 0.6859 0.0002 0.258 Uiso 1 1 calc R . . . .
H35B H 1.0365 0.7218 -0.0702 0.258 Uiso 1 1 calc R . . . .
C36 C 1.0999(11) 0.8416(8) 0.0414(7) 0.158(3) Uani 1 1 d . U . . .
H36A H 1.1867 0.8747 0.0374 0.190 Uiso 1 1 calc R . . . .
H36B H 1.0366 0.8924 0.0076 0.190 Uiso 1 1 calc R . . . .
C39 C 0.6364(10) 0.1144(9) 0.4715(9) 0.084(3) Uani 0.5 1 d . . . B 2
H39A H 0.5921 0.0888 0.5240 0.101 Uiso 0.5 1 calc R . . B 2
H39B H 0.6407 0.0455 0.4262 0.101 Uiso 0.5 1 calc R . . B 2
C37 C 0.7504(5) 0.2939(6) 0.5288(5) 0.0511(14) Uani 0.5 1 d . . . B 2
H37A H 0.8267 0.3425 0.5189 0.061 Uiso 0.5 1 calc R . . B 2
H37B H 0.7376 0.3104 0.5963 0.061 Uiso 0.5 1 calc R . . B 2
O2 O 0.6367(4) 0.3250(4) 0.4606(3) 0.0425(9) Uani 0.5 1 d . . . B 2
C38 C 0.7702(11) 0.1705(16) 0.5127(14) 0.063(4) Uani 0.5 1 d . . . B 2
H38A H 0.8059 0.1365 0.5741 0.076 Uiso 0.5 1 calc R . . B 2
H38B H 0.8290 0.1589 0.4660 0.076 Uiso 0.5 1 calc R . . B 2
C40 C 0.5677(6) 0.2132(6) 0.4183(6) 0.0581(17) Uani 0.5 1 d . . . B 2
H40A H 0.5696 0.2037 0.3481 0.070 Uiso 0.5 1 calc R . . B 2
H40B H 0.4775 0.2115 0.4274 0.070 Uiso 0.5 1 calc R . . B 2
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'
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'
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
N29 Rh1 N29 180.0 . 2_666
N29 Rh1 N30 90.24(9) 2_666 .
N29 Rh1 N30 90.24(9) . 2_666
N29 Rh1 N30 89.76(9) 2_666 2_666
N29 Rh1 N30 89.76(9) . .
N30 Rh1 N30 180.0 . 2_666
C29 Rh1 N29 88.62(18) 2_666 .
C29 Rh1 N29 88.62(18) . 2_666
C29 Rh1 N29 91.38(18) . .
C29 Rh1 N29 91.38(18) 2_666 2_666
C29 Rh1 N30 95.37(17) 2_666 .
C29 Rh1 N30 84.63(17) 2_666 2_666
C29 Rh1 N30 84.63(17) . .
C29 Rh1 N30 95.37(17) . 2_666
C29 Rh1 C29 180.0 2_666 .
C1 N29 Rh1 126.53(18) . .
C1 N29 C4 106.7(2) . .
C4 N29 Rh1 126.79(17) . .
C6 N30 Rh1 126.91(16) . .
C6 N30 C9 106.6(2) . .
C9 N30 Rh1 126.52(17) . .
N29 C1 C2 109.0(2) . .
N29 C1 C10 126.0(2) . 2_666
C10 C1 C2 125.0(2) 2_666 .
C1 C2 H2 126.2 . .
C3 C2 C1 107.6(2) . .
C3 C2 H2 126.2 . .
C2 C3 H3 126.3 . .
C2 C3 C4 107.3(2) . .
C4 C3 H3 126.3 . .
N29 C4 C3 109.4(2) . .
N29 C4 C5 125.7(2) . .
C5 C4 C3 124.9(2) . .
C4 C5 C11 117.4(2) . .
C6 C5 C4 124.9(2) . .
C6 C5 C11 117.7(2) . .
N30 C6 C5 125.9(2) . .
N30 C6 C7 109.0(2) . .
C5 C6 C7 125.1(2) . .
C6 C7 H7 126.3 . .
C8 C7 C6 107.5(2) . .
C8 C7 H7 126.3 . .
C7 C8 H8 126.3 . .
C7 C8 C9 107.3(2) . .
C9 C8 H8 126.3 . .
N30 C9 C8 109.7(2) . .
N30 C9 C10 125.5(2) . .
C10 C9 C8 124.8(2) . .
C1 C10 C9 125.1(2) 2_666 .
C1 C10 C20 118.2(2) 2_666 .
C9 C10 C20 116.6(2) . .
C12 C11 C5 120.7(2) . .
C16 C11 C5 119.1(2) . .
C16 C11 C12 120.2(2) . .
C11 C12 C17 121.3(2) . .
C13 C12 C11 118.9(2) . .
C13 C12 C17 119.8(2) . .
C12 C13 H13 119.3 . .
C14 C13 C12 121.4(2) . .
C14 C13 H13 119.3 . .
C13 C14 C18 121.3(3) . .
C15 C14 C13 118.7(3) . .
C15 C14 C18 120.0(3) . .
C14 C15 H15 119.2 . .
C14 C15 C16 121.6(3) . .
C16 C15 H15 119.2 . .
C11 C16 C19 121.1(2) . .
C15 C16 C11 119.1(2) . .
C15 C16 C19 119.8(2) . .
C12 C17 H17A 109.5 . .
C12 C17 H17B 109.5 . .
C12 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C14 C18 H18A 109.5 . .
C14 C18 H18B 109.5 . .
C14 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 C10 119.2(2) . .
C21 C20 C25 120.4(2) . .
C25 C20 C10 120.3(2) . .
C20 C21 C28 122.0(2) . .
C22 C21 C20 118.6(2) . .
C22 C21 C28 119.4(2) . .
C21 C22 H22 119.0 . .
C23 C22 C21 122.1(2) . .
C23 C22 H22 119.0 . .
C22 C23 C26 120.1(2) . .
C24 C23 C22 118.2(2) . .
C24 C23 C26 121.7(2) . .
C23 C24 H24 119.2 . .
C23 C24 C25 121.6(2) . .
C25 C24 H24 119.2 . .
C20 C25 C24 119.0(2) . .
C20 C25 C27 121.1(2) . .
C24 C25 C27 119.9(2) . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C21 C28 H28A 109.5 . .
C21 C28 H28B 109.5 . .
C21 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C29 N31 H31 118.3 . .
C29 N31 C30 123.5(5) . .
C30 N31 H31 118.3 . .
O1 C29 Rh1 125.4(5) . .
O1 C29 N31 119.7(6) . .
N31 C29 Rh1 114.8(4) . .
N31 C30 H30A 108.3 . .
N31 C30 H30B 108.3 . .
N31 C30 C31 116.0(10) . .
H30A C30 H30B 107.4 . .
C31 C30 H30A 108.3 . .
C31 C30 H30B 108.3 . .
C30 C31 H31A 109.6 . .
C30 C31 H31B 109.6 . .
C30 C31 C32 110.5(13) . .
H31A C31 H31B 108.1 . .
C32 C31 H31A 109.6 . .
C32 C31 H31B 109.6 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C36 O3 C33 105.6(8) . .
O3 C33 H33A 110.1 . .
O3 C33 H33B 110.1 . .
H33A C33 H33B 108.4 . .
C34 C33 O3 108.2(7) . .
C34 C33 H33A 110.1 . .
C34 C33 H33B 110.1 . .
C33 C34 H34A 110.8 . .
C33 C34 H34B 110.8 . .
C33 C34 C35 105.0(7) . .
H34A C34 H34B 108.8 . .
C35 C34 H34A 110.8 . .
C35 C34 H34B 110.8 . .
C34 C35 H35A 110.3 . .
C34 C35 H35B 110.3 . .
H35A C35 H35B 108.6 . .
C36 C35 C34 106.9(9) . .
C36 C35 H35A 110.3 . .
C36 C35 H35B 110.3 . .
O3 C36 C35 106.5(8) . .
O3 C36 H36A 110.4 . .
O3 C36 H36B 110.4 . .
C35 C36 H36A 110.4 . .
C35 C36 H36B 110.4 . .
H36A C36 H36B 108.6 . .
H39A C39 H39B 108.9 . .
C38 C39 H39A 110.9 . .
C38 C39 H39B 110.9 . .
C38 C39 C40 104.1(9) . .
C40 C39 H39A 110.9 . .
C40 C39 H39B 110.9 . .
H37A C37 H37B 108.2 . .
O2 C37 H37A 109.7 . .
O2 C37 H37B 109.7 . .
C38 C37 H37A 109.7 . .
C38 C37 H37B 109.7 . .
C38 C37 O2 109.7(7) . .
C40 O2 C37 106.8(5) . .
C39 C38 H38A 111.0 . .
C39 C38 H38B 111.0 . .
C37 C38 C39 104.0(9) . .
C37 C38 H38A 111.0 . .
C37 C38 H38B 111.0 . .
H38A C38 H38B 109.0 . .
C39 C40 H40A 110.4 . .
C39 C40 H40B 110.4 . .
O2 C40 C39 106.5(6) . .
O2 C40 H40A 110.4 . .
O2 C40 H40B 110.4 . .
H40A C40 H40B 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 N29 2.027(2) 2_666
Rh1 N29 2.027(2) .
Rh1 N30 2.029(2) 2_666
Rh1 N30 2.029(2) .
Rh1 C29 1.852(6) .
Rh1 C29 1.852(6) 2_666
N29 C1 1.376(3) .
N29 C4 1.383(3) .
N30 C6 1.378(3) .
N30 C9 1.380(3) .
C1 C2 1.448(3) .
C1 C10 1.387(4) 2_666
C2 H2 0.9300 .
C2 C3 1.347(4) .
C3 H3 0.9300 .
C3 C4 1.439(3) .
C4 C5 1.396(3) .
C5 C6 1.385(3) .
C5 C11 1.507(3) .
C6 C7 1.444(3) .
C7 H7 0.9300 .
C7 C8 1.352(4) .
C8 H8 0.9300 .
C8 C9 1.430(3) .
C9 C10 1.400(3) .
C10 C1 1.388(4) 2_666
C10 C20 1.515(3) .
C11 C12 1.399(3) .
C11 C16 1.397(3) .
C12 C13 1.395(4) .
C12 C17 1.514(4) .
C13 H13 0.9300 .
C13 C14 1.384(4) .
C14 C15 1.384(4) .
C14 C18 1.527(4) .
C15 H15 0.9300 .
C15 C16 1.387(4) .
C16 C19 1.510(3) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C21 1.395(3) .
C20 C25 1.395(4) .
C21 C22 1.392(3) .
C21 C28 1.506(4) .
C22 H22 0.9300 .
C22 C23 1.387(4) .
C23 C24 1.381(3) .
C23 C26 1.513(3) .
C24 H24 0.9300 .
C24 C25 1.397(3) .
C25 C27 1.510(4) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
O1 C29 1.211(6) .
N31 H31 0.8600 .
N31 C29 1.381(7) .
N31 C30 1.472(7) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C30 C31 1.482(12) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31 C32 1.56(2) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
O3 C33 1.459(10) .
O3 C36 1.386(10) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 C34 1.406(10) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C34 C35 1.474(13) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C35 C36 1.418(12) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C39 C38 1.500(14) .
C39 C40 1.505(13) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C37 O2 1.452(7) .
C37 C38 1.415(18) .
O2 C40 1.444(7) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
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
_geom_torsion_site_symmetry_4
Rh1 N29 C1 C2 179.39(18) . .
Rh1 N29 C1 C10 -2.2(4) . 2_666
Rh1 N29 C4 C3 179.80(18) . .
Rh1 N29 C4 C5 0.4(4) . .
Rh1 N30 C6 C5 -0.2(4) . .
Rh1 N30 C6 C7 179.51(17) . .
Rh1 N30 C9 C8 -179.17(17) . .
Rh1 N30 C9 C10 2.0(4) . .
N29 Rh1 C29 O1 137.1(5) . .
N29 Rh1 C29 O1 -42.9(5) 2_666 .
N29 Rh1 C29 N31 135.6(4) 2_666 .
N29 Rh1 C29 N31 -44.4(4) . .
N29 C1 C2 C3 0.9(3) . .
N29 C4 C5 C6 -2.3(4) . .
N29 C4 C5 C11 175.2(2) . .
N30 Rh1 C29 O1 -132.5(5) 2_666 .
N30 Rh1 C29 O1 47.5(5) . .
N30 Rh1 C29 N31 -134.1(4) . .
N30 Rh1 C29 N31 45.9(4) 2_666 .
N30 C6 C7 C8 0.3(3) . .
N30 C9 C10 C1 -1.8(4) . 2_666
N30 C9 C10 C20 177.0(2) . .
C1 N29 C4 C3 -0.7(3) . .
C1 N29 C4 C5 179.9(2) . .
C1 C2 C3 C4 -1.3(3) . .
C1 C10 C20 C21 90.7(3) 2_666 .
C1 C10 C20 C25 -89.4(3) 2_666 .
C2 C3 C4 N29 1.3(3) . .
C2 C3 C4 C5 -179.3(3) . .
C3 C4 C5 C6 178.5(3) . .
C3 C4 C5 C11 -4.1(4) . .
C4 N29 C1 C2 -0.1(3) . .
C4 N29 C1 C10 178.3(3) . 2_666
C4 C5 C6 N30 2.1(4) . .
C4 C5 C6 C7 -177.5(2) . .
C4 C5 C11 C12 96.0(3) . .
C4 C5 C11 C16 -83.0(3) . .
C5 C6 C7 C8 -180.0(2) . .
C5 C11 C12 C13 -178.7(2) . .
C5 C11 C12 C17 2.0(4) . .
C5 C11 C16 C15 178.6(2) . .
C5 C11 C16 C19 -1.2(4) . .
C6 N30 C9 C8 1.3(3) . .
C6 N30 C9 C10 -177.5(2) . .
C6 C5 C11 C12 -86.4(3) . .
C6 C5 C11 C16 94.6(3) . .
C6 C7 C8 C9 0.5(3) . .
C7 C8 C9 N30 -1.2(3) . .
C7 C8 C9 C10 177.6(3) . .
C8 C9 C10 C1 179.5(3) . 2_666
C8 C9 C10 C20 -1.6(4) . .
C9 N30 C6 C5 179.3(2) . .
C9 N30 C6 C7 -1.0(3) . .
C9 C10 C20 C21 -88.3(3) . .
C9 C10 C20 C25 91.7(3) . .
C10 C1 C2 C3 -177.5(3) 2_666 .
C10 C20 C21 C22 -179.6(2) . .
C10 C20 C21 C28 0.3(4) . .
C10 C20 C25 C24 -179.7(2) . .
C10 C20 C25 C27 0.7(4) . .
C11 C5 C6 N30 -175.3(2) . .
C11 C5 C6 C7 5.1(4) . .
C11 C12 C13 C14 0.4(4) . .
C12 C11 C16 C15 -0.4(4) . .
C12 C11 C16 C19 179.8(2) . .
C12 C13 C14 C15 -0.9(5) . .
C12 C13 C14 C18 179.3(3) . .
C13 C14 C15 C16 0.8(5) . .
C14 C15 C16 C11 -0.2(4) . .
C14 C15 C16 C19 179.7(3) . .
C16 C11 C12 C13 0.3(4) . .
C16 C11 C12 C17 -179.0(2) . .
C17 C12 C13 C14 179.6(3) . .
C18 C14 C15 C16 -179.3(3) . .
C20 C21 C22 C23 -0.2(4) . .
C21 C20 C25 C24 0.3(4) . .
C21 C20 C25 C27 -179.3(3) . .
C21 C22 C23 C24 -0.8(4) . .
C21 C22 C23 C26 179.5(3) . .
C22 C23 C24 C25 1.5(4) . .
C23 C24 C25 C20 -1.3(4) . .
C23 C24 C25 C27 178.4(3) . .
C25 C20 C21 C22 0.4(4) . .
C25 C20 C21 C28 -179.6(3) . .
C26 C23 C24 C25 -178.7(3) . .
C28 C21 C22 C23 179.9(3) . .
N31 C30 C31 C32 177.6(10) . .
C29 N31 C30 C31 90.0(11) . .
C30 N31 C29 Rh1 -175.1(6) . .
C30 N31 C29 O1 3.5(9) . .
O3 C33 C34 C35 -5.6(12) . .
C33 O3 C36 C35 -28.4(13) . .
C33 C34 C35 C36 -11.7(13) . .
C34 C35 C36 O3 25.3(14) . .
C36 O3 C33 C34 21.3(12) . .
C37 O2 C40 C39 5.8(8) . .
O2 C37 C38 C39 -27.2(15) . .
C38 C39 C40 O2 -21.8(12) . .
C38 C37 O2 C40 13.7(11) . .
C40 C39 C38 C37 29.6(15) . .
