#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/95/4319595.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_4319595
loop_
_publ_author_name
'James P. Collman'
'Roman Boulatov'
_publ_contact_author_address
;
    Department of Chemistry
Stanford University
Stanford, CA 94305-5080
;
_publ_contact_author_email       ' jpc@chem.stanford.edu '
_publ_contact_author_fax         ' 650-7250259 '
_publ_contact_author_name        ' Prof. James P. Collman'
_publ_contact_author_phone       ' 650 - 7250283 '
_publ_section_title
;
 Aromatic and Benzylic C-H Bond Activation in the System
 Bis(dicarbonylrhodium(I))- porphyrinate-Hydrocarbon Solvent
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2461
_journal_page_last               2464
_journal_paper_doi               10.1021/ic0011112
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C56 H47 N4 Rh'
_chemical_formula_weight         878.92
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             19100-09-18
_audit_creation_method           'by teXsan for Windows v1.0'
_audit_update_record
;
manual editing of the cif file, last date: 10/22/2000
;
_cell_angle_alpha                91.356(1)
_cell_angle_beta                 110.979(1)
_cell_angle_gamma                114.425(1)
_cell_formula_units_Z            2
_cell_length_a                   12.1483(3)
_cell_length_b                   12.5044(3)
_cell_length_c                   16.7334(4)
_cell_measurement_reflns_used    6557
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      1.825
_cell_volume                     2116.47(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution
;
SHELXS86 (Sheldrick, 1985)
;
_diffrn_ambient_temperature      124
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method       w
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.04194
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11166
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             912.00
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.66
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.862
_refine_ls_goodness_of_fit_ref   1.860
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     520
_refine_ls_number_reflns         7002
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0856
_refine_ls_shift/su_max          0.7900
_refine_ls_shift/su_mean         0.0315
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00022|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1350
_reflns_number_gt                7002
_reflns_number_total             7002
_reflns_threshold_expression     I>0.00σ(I)
_cod_data_source_file            ic0011112.cif
_cod_data_source_block           General(IC0011112)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2116.5(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C56 H47 N4 Rh '
_cod_database_code               4319595
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Rh(0) 0.08676(3) 0.09692(2) 0.16169(2) 0.01460(7) 1.000 . Uani d ?
N(1) 0.0022(3) 0.1448(2) 0.0504(2) 0.0155(7) 1.000 . Uani d ?
N(2) -0.0847(3) -0.0542(2) 0.1308(2) 0.0148(7) 1.000 . Uani d ?
N(3) 0.1778(3) 0.0367(2) 0.2639(2) 0.0172(7) 1.000 . Uani d ?
N(4) 0.2591(3) 0.2457(2) 0.1901(2) 0.0167(7) 1.000 . Uani d ?
C(1) 0.0639(3) 0.2434(3) 0.0192(2) 0.0150(8) 1.000 . Uani d ?
C(2) -0.0285(3) 0.2390(3) -0.0656(2) 0.0172(8) 1.000 . Uani d ?
C(3) -0.1431(3) 0.1417(3) -0.0831(2) 0.0189(8) 1.000 . Uani d ?
C(4) -0.1258(3) 0.0842(3) -0.0098(2) 0.0150(8) 1.000 . Uani d ?
C(5) -0.2267(3) -0.0140(3) 0.0000(2) 0.0140(8) 1.000 . Uani d ?
C(6) -0.2055(3) -0.0774(3) 0.0671(2) 0.0167(8) 1.000 . Uani d ?
C(7) -0.3067(3) -0.1790(3) 0.0785(2) 0.0186(8) 1.000 . Uani d ?
C(8) -0.2466(3) -0.2182(3) 0.1478(2) 0.0178(8) 1.000 . Uani d ?
C(9) -0.1068(3) -0.1406(3) 0.1806(2) 0.0149(8) 1.000 . Uani d ?
C(10) -0.0098(3) -0.1517(3) 0.2517(2) 0.0166(8) 1.000 . Uani d ?
C(11) 0.1219(3) -0.0705(3) 0.2878(2) 0.0188(8) 1.000 . Uani d ?
C(12) 0.2225(4) -0.0809(3) 0.3609(2) 0.0221(9) 1.000 . Uani d ?
C(13) 0.3335(3) 0.0199(3) 0.3825(2) 0.0224(9) 1.000 . Uani d ?
C(14) 0.3076(3) 0.0964(3) 0.3225(2) 0.0176(8) 1.000 . Uani d ?
C(15) 0.3981(3) 0.2120(3) 0.3258(2) 0.0173(8) 1.000 . Uani d ?
C(16) 0.3740(3) 0.2816(3) 0.2639(2) 0.0168(8) 1.000 . Uani d ?
C(17) 0.4687(3) 0.3999(3) 0.2648(2) 0.0226(9) 1.000 . Uani d ?
C(18) 0.4111(3) 0.4330(3) 0.1922(2) 0.0213(9) 1.000 . Uani d ?
C(19) 0.2801(3) 0.3375(3) 0.1438(2) 0.0182(8) 1.000 . Uani d ?
C(20) 0.1907(3) 0.3357(3) 0.0634(2) 0.0161(8) 1.000 . Uani d ?
C(21) -0.3646(3) -0.0517(3) -0.0645(2) 0.0175(8) 1.000 . Uani d ?
C(22) -0.4396(3) -0.1611(3) -0.1206(2) 0.0186(8) 1.000 . Uani d ?
C(23) -0.5651(4) -0.1915(3) -0.1829(2) 0.0256(9) 1.000 . Uani d ?
C(24) -0.6172(4) -0.1114(3) -0.1886(2) 0.029(1) 1.000 . Uani d ?
C(25) -0.5441(4) -0.0011(4) -0.1325(2) 0.030(1) 1.000 . Uani d ?
C(26) -0.4182(4) 0.0288(3) -0.0711(2) 0.0226(9) 1.000 . Uani d ?
C(27) -0.0568(3) -0.2586(3) 0.2916(2) 0.0172(8) 1.000 . Uani d ?
C(28) -0.0541(4) -0.2445(3) 0.3752(2) 0.0230(9) 1.000 . Uani d ?
C(29) -0.1044(4) -0.3446(3) 0.4101(2) 0.0259(9) 1.000 . Uani d ?
C(30) -0.1557(3) -0.4584(3) 0.3637(2) 0.0247(8) 1.000 . Uani d ?
C(31) -0.1577(3) -0.4739(3) 0.2811(2) 0.0226(8) 1.000 . Uani d ?
C(32) -0.1084(3) -0.3742(3) 0.2454(2) 0.0222(9) 1.000 . Uani d ?
C(33) 0.5329(3) 0.2652(3) 0.3994(2) 0.0206(8) 1.000 . Uani d ?
C(34) 0.5732(4) 0.3628(3) 0.4617(2) 0.0260(9) 1.000 . Uani d ?
C(35) 0.6971(4) 0.4132(4) 0.5291(2) 0.032(1) 1.000 . Uani d ?
C(36) 0.7841(4) 0.3663(3) 0.5352(2) 0.033(1) 1.000 . Uani d ?
C(37) 0.7466(3) 0.2697(3) 0.4731(2) 0.0249(9) 1.000 . Uani d ?
C(38) 0.6213(3) 0.2184(3) 0.4050(2) 0.0219(9) 1.000 . Uani d ?
C(39) 0.2297(3) 0.4445(3) 0.0237(2) 0.0176(8) 1.000 . Uani d ?
C(40) 0.1658(4) 0.5155(3) 0.0192(2) 0.023(1) 1.000 . Uani d ?
C(41) 0.1947(4) 0.6148(3) -0.0193(2) 0.027(1) 1.000 . Uani d ?
C(42) 0.2908(4) 0.6450(3) -0.0526(2) 0.025(1) 1.000 . Uani d ?
C(43) 0.3567(4) 0.5769(3) -0.0470(2) 0.0231(9) 1.000 . Uani d ?
C(44) 0.3260(3) 0.4768(3) -0.0087(2) 0.0181(9) 1.000 . Uani d ?
C(45) 0.0361(3) 0.1827(3) 0.2324(2) 0.0178(8) 1.000 . Uani d ?
C(46) 0.0444(4) 0.2950(3) 0.2208(2) 0.0234(9) 1.000 . Uani d ?
C(47) 0.0113(4) 0.3564(3) 0.2706(2) 0.026(1) 1.000 . Uani d ?
C(48) -0.0271(3) 0.3075(3) 0.3356(2) 0.0251(9) 1.000 . Uani d ?
C(49) -0.0361(3) 0.1959(3) 0.3478(2) 0.0216(9) 1.000 . Uani d ?
C(50) -0.0051(3) 0.1335(3) 0.2965(2) 0.0195(9) 1.000 . Uani d ?
C(51) -0.2515(7) 0.3351(6) -0.2429(4) 0.081(2) 1.000 D Uiso d ?
C(52) -0.397(1) 0.223(1) -0.2855(8) 0.183(5) 1.000 D Uiso d ?
C(53) -0.498(1) 0.241(1) -0.2774(8) 0.182(5) 1.000 D Uiso d ?
C(54) -0.640(1) 0.140(1) -0.3388(9) 0.221(6) 1.000 D Uiso d ?
C(55) -0.698(1) 0.1825(9) -0.4458(7) 0.151(4) 1.000 D Uiso d ?
C(56) -0.8089(8) 0.0701(7) -0.4608(5) 0.104(2) 1.000 D Uiso d ?
H(1) -0.0116 0.2942 -0.1026 0.019 1.000 . Uiso c ?
H(2) -0.2221 0.1161 -0.1349 0.022 1.000 . Uiso c ?
H(3) -0.3992 -0.2123 0.0440 0.022 1.000 . Uiso c ?
H(4) -0.2890 -0.2847 0.1706 0.018 1.000 . Uiso c ?
H(5) 0.2096 -0.1483 0.3882 0.024 1.000 . Uiso c ?
H(6) 0.4157 0.0389 0.4295 0.026 1.000 . Uiso c ?
H(7) 0.5552 0.4449 0.3092 0.026 1.000 . Uiso c ?
H(8) 0.4510 0.5070 0.1757 0.026 1.000 . Uiso c ?
H(9) -0.4045 -0.2171 -0.1165 0.022 1.000 . Uiso c ?
H(10) -0.6155 -0.2669 -0.2213 0.031 1.000 . Uiso c ?
H(11) -0.7039 -0.1325 -0.2305 0.036 1.000 . Uiso c ?
H(12) -0.5798 0.0544 -0.1365 0.036 1.000 . Uiso c ?
H(13) -0.3677 0.1055 -0.0329 0.027 1.000 . Uiso c ?
H(14) -0.0188 -0.1664 0.4087 0.028 1.000 . Uiso c ?
H(15) -0.1027 -0.3336 0.4669 0.031 1.000 . Uiso c ?
H(16) -0.1892 -0.5262 0.3881 0.028 1.000 . Uiso c ?
H(17) -0.1941 -0.5521 0.2477 0.027 1.000 . Uiso c ?
H(18) -0.1111 -0.3860 0.1882 0.029 1.000 . Uiso c ?
H(19) 0.5135 0.3949 0.4591 0.030 1.000 . Uiso c ?
H(20) 0.7242 0.4813 0.5718 0.039 1.000 . Uiso c ?
H(21) 0.8686 0.4001 0.5822 0.038 1.000 . Uiso c ?
H(22) 0.8059 0.2371 0.4767 0.032 1.000 . Uiso c ?
H(23) 0.5965 0.1513 0.3628 0.026 1.000 . Uiso c ?
H(24) 0.1014 0.4956 0.0433 0.028 1.000 . Uiso c ?
H(25) 0.1499 0.6624 -0.0224 0.034 1.000 . Uiso c ?
H(26) 0.3097 0.7125 -0.0803 0.029 1.000 . Uiso c ?
H(27) 0.4233 0.5978 -0.0693 0.027 1.000 . Uiso c ?
H(28) 0.3718 0.4304 -0.0052 0.022 1.000 . Uiso c ?
H(29) 0.0729 0.3307 0.1780 0.029 1.000 . Uiso c ?
H(30) 0.0158 0.4319 0.2606 0.031 1.000 . Uiso c ?
H(31) -0.0475 0.3504 0.3706 0.029 1.000 . Uiso c ?
H(32) -0.0616 0.1624 0.3922 0.027 1.000 . Uiso c ?
H(33) -0.0134 0.0562 0.3043 0.023 1.000 . Uiso c ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Rh 0 2 -1.287 0.919
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0 8 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
C 0 112 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
H 0 94 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N(1) Rh N(2) 89.6(1) . . . ?
N(1) Rh N(3) 172.5(1) . . . ?
N(1) Rh N(4) 90.0(1) . . . ?
N(1) Rh C(45) 93.8(2) . . . ?
N(2) Rh N(3) 90.0(1) . . . ?
N(2) Rh N(4) 178.4(2) . . . ?
N(2) Rh C(45) 91.1(2) . . . ?
N(3) Rh N(4) 90.1(1) . . . ?
N(3) Rh C(45) 93.7(2) . . . ?
N(4) Rh C(45) 90.5(2) . . . ?
Rh N(1) C(1) 126.3(3) . . . ?
Rh N(1) C(4) 126.8(3) . . . ?
C(1) N(1) C(4) 106.9(4) . . . ?
Rh N(2) C(6) 126.2(3) . . . ?
Rh N(2) C(9) 125.6(3) . . . ?
C(6) N(2) C(9) 107.0(4) . . . ?
Rh N(3) C(11) 126.7(3) . . . ?
Rh N(3) C(14) 126.1(3) . . . ?
C(11) N(3) C(14) 107.2(4) . . . ?
Rh N(4) C(16) 126.5(3) . . . ?
Rh N(4) C(19) 126.5(3) . . . ?
C(16) N(4) C(19) 106.6(4) . . . ?
N(1) C(1) C(2) 108.6(4) . . . ?
N(1) C(1) C(20) 126.2(4) . . . ?
C(2) C(1) C(20) 125.2(4) . . . ?
C(1) C(2) C(3) 107.6(4) . . . ?
C(1) C(2) H(1) 126.6 . . . no
C(3) C(2) H(1) 125.9 . . . no
C(2) C(3) C(4) 107.5(4) . . . ?
C(2) C(3) H(2) 126.1 . . . no
C(4) C(3) H(2) 126.3 . . . no
N(1) C(4) C(3) 109.4(4) . . . ?
N(1) C(4) C(5) 125.9(4) . . . ?
C(3) C(4) C(5) 124.6(4) . . . ?
C(4) C(5) C(6) 123.7(4) . . . ?
C(4) C(5) C(21) 117.5(4) . . . ?
C(6) C(5) C(21) 118.8(4) . . . ?
N(2) C(6) C(5) 125.5(4) . . . ?
N(2) C(6) C(7) 109.4(4) . . . ?
C(5) C(6) C(7) 125.1(4) . . . ?
C(6) C(7) C(8) 107.4(4) . . . ?
C(6) C(7) H(3) 126.2 . . . no
C(8) C(7) H(3) 126.4 . . . no
C(7) C(8) C(9) 107.4(4) . . . ?
C(7) C(8) H(4) 126.3 . . . no
C(9) C(8) H(4) 126.3 . . . no
N(2) C(9) C(8) 108.8(4) . . . ?
N(2) C(9) C(10) 126.0(4) . . . ?
C(8) C(9) C(10) 125.2(4) . . . ?
C(9) C(10) C(11) 124.7(4) . . . ?
C(9) C(10) C(27) 116.2(4) . . . ?
C(11) C(10) C(27) 119.0(4) . . . ?
N(3) C(11) C(10) 125.8(4) . . . ?
N(3) C(11) C(12) 108.8(4) . . . ?
C(10) C(11) C(12) 125.2(4) . . . ?
C(11) C(12) C(13) 107.6(4) . . . ?
C(11) C(12) H(5) 125.2 . . . no
C(13) C(12) H(5) 127.2 . . . no
C(12) C(13) C(14) 108.1(4) . . . ?
C(12) C(13) H(6) 126.1 . . . no
C(14) C(13) H(6) 125.8 . . . no
N(3) C(14) C(13) 108.2(4) . . . ?
N(3) C(14) C(15) 126.3(4) . . . ?
C(13) C(14) C(15) 125.5(4) . . . ?
C(14) C(15) C(16) 124.6(4) . . . ?
C(14) C(15) C(33) 118.2(4) . . . ?
C(16) C(15) C(33) 117.1(4) . . . ?
N(4) C(16) C(15) 125.3(4) . . . ?
N(4) C(16) C(17) 109.4(4) . . . ?
C(15) C(16) C(17) 125.2(4) . . . ?
C(16) C(17) C(18) 107.0(4) . . . ?
C(16) C(17) H(7) 125.8 . . . no
C(18) C(17) H(7) 127.2 . . . no
C(17) C(18) C(19) 108.4(4) . . . ?
C(17) C(18) H(8) 125.3 . . . no
C(19) C(18) H(8) 126.3 . . . no
N(4) C(19) C(18) 108.6(4) . . . ?
N(4) C(19) C(20) 125.4(4) . . . ?
C(18) C(19) C(20) 126.0(4) . . . ?
C(1) C(20) C(19) 124.7(4) . . . ?
C(1) C(20) C(39) 117.2(4) . . . ?
C(19) C(20) C(39) 118.0(4) . . . ?
C(5) C(21) C(22) 122.5(4) . . . ?
C(5) C(21) C(26) 119.2(4) . . . ?
C(22) C(21) C(26) 118.2(4) . . . ?
C(21) C(22) C(23) 121.4(4) . . . ?
C(21) C(22) H(9) 119.1 . . . no
C(23) C(22) H(9) 119.5 . . . no
C(22) C(23) C(24) 119.9(4) . . . ?
C(22) C(23) H(10) 120.6 . . . no
C(24) C(23) H(10) 119.6 . . . no
C(23) C(24) C(25) 119.9(5) . . . ?
C(23) C(24) H(11) 120.1 . . . no
C(25) C(24) H(11) 120.0 . . . no
C(24) C(25) C(26) 119.7(5) . . . ?
C(24) C(25) H(12) 120.0 . . . no
C(26) C(25) H(12) 120.3 . . . no
C(21) C(26) C(25) 120.9(4) . . . ?
C(21) C(26) H(13) 119.7 . . . no
C(25) C(26) H(13) 119.4 . . . no
C(10) C(27) C(28) 120.5(4) . . . ?
C(10) C(27) C(32) 121.2(4) . . . ?
C(28) C(27) C(32) 118.3(4) . . . ?
C(27) C(28) C(29) 120.2(4) . . . ?
C(27) C(28) H(14) 120.3 . . . no
C(29) C(28) H(14) 119.5 . . . no
C(28) C(29) C(30) 121.1(4) . . . ?
C(28) C(29) H(15) 119.2 . . . no
C(30) C(29) H(15) 119.7 . . . no
C(29) C(30) C(31) 119.5(4) . . . ?
C(29) C(30) H(16) 120.6 . . . no
C(31) C(30) H(16) 120.0 . . . no
C(30) C(31) C(32) 119.9(4) . . . ?
C(30) C(31) H(17) 120.5 . . . no
C(32) C(31) H(17) 119.5 . . . no
C(27) C(32) C(31) 121.1(4) . . . ?
C(27) C(32) H(18) 119.7 . . . no
C(31) C(32) H(18) 119.2 . . . no
C(15) C(33) C(34) 120.8(4) . . . ?
C(15) C(33) C(38) 120.7(4) . . . ?
C(34) C(33) C(38) 118.6(4) . . . ?
C(33) C(34) C(35) 121.3(5) . . . ?
C(33) C(34) H(19) 119.4 . . . no
C(35) C(34) H(19) 119.3 . . . no
C(34) C(35) C(36) 120.2(5) . . . ?
C(34) C(35) H(20) 120.5 . . . no
C(36) C(35) H(20) 119.2 . . . no
C(35) C(36) C(37) 119.5(5) . . . ?
C(35) C(36) H(21) 120.1 . . . no
C(37) C(36) H(21) 120.4 . . . no
C(36) C(37) C(38) 120.4(5) . . . ?
C(36) C(37) H(22) 120.1 . . . no
C(38) C(37) H(22) 119.5 . . . no
C(33) C(38) C(37) 120.0(4) . . . ?
C(33) C(38) H(23) 120.6 . . . no
C(37) C(38) H(23) 119.4 . . . no
C(20) C(39) C(40) 118.6(4) . . . ?
C(20) C(39) C(44) 122.9(4) . . . ?
C(40) C(39) C(44) 118.5(4) . . . ?
C(39) C(40) C(41) 121.1(4) . . . ?
C(39) C(40) H(24) 119.2 . . . no
C(41) C(40) H(24) 119.7 . . . no
C(40) C(41) C(42) 119.5(5) . . . ?
C(40) C(41) H(25) 120.3 . . . no
C(42) C(41) H(25) 120.2 . . . no
C(41) C(42) C(43) 120.0(4) . . . ?
C(41) C(42) H(26) 119.6 . . . no
C(43) C(42) H(26) 120.3 . . . no
C(42) C(43) C(44) 120.0(5) . . . ?
C(42) C(43) H(27) 120.3 . . . no
C(44) C(43) H(27) 119.7 . . . no
C(39) C(44) C(43) 120.9(4) . . . ?
C(39) C(44) H(28) 119.7 . . . no
C(43) C(44) H(28) 119.4 . . . no
Rh C(45) C(46) 120.7(4) . . . ?
Rh C(45) C(50) 120.9(3) . . . ?
C(46) C(45) C(50) 118.4(4) . . . ?
C(45) C(46) C(47) 121.2(5) . . . ?
C(45) C(46) H(29) 120.1 . . . no
C(47) C(46) H(29) 118.8 . . . no
C(46) C(47) C(48) 119.9(4) . . . ?
C(46) C(47) H(30) 119.6 . . . no
C(48) C(47) H(30) 120.5 . . . no
C(47) C(48) C(49) 119.6(4) . . . ?
C(47) C(48) H(31) 119.9 . . . no
C(49) C(48) H(31) 120.5 . . . no
C(48) C(49) C(50) 120.3(4) . . . ?
C(48) C(49) H(32) 120.0 . . . no
C(50) C(49) H(32) 119.6 . . . no
C(45) C(50) C(49) 120.6(4) . . . ?
C(45) C(50) H(33) 119.4 . . . no
C(49) C(50) H(33) 120.0 . . . no
C(51) C(52) C(53) 117(1) . . . ?
C(52) C(53) C(54) 114(2) . . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh N(1) 2.019(4) . . ?
Rh N(2) 2.026(4) . . ?
Rh N(3) 2.027(4) . . ?
Rh N(4) 2.023(4) . . ?
Rh C(45) 1.984(4) . . ?
N(1) C(1) 1.378(5) . . ?
N(1) C(4) 1.369(5) . . ?
N(2) C(6) 1.374(6) . . ?
N(2) C(9) 1.377(5) . . ?
N(3) C(11) 1.373(6) . . ?
N(3) C(14) 1.375(6) . . ?
N(4) C(16) 1.378(5) . . ?
N(4) C(19) 1.387(6) . . ?
C(1) C(2) 1.442(6) . . ?
C(1) C(20) 1.388(6) . . ?
C(2) C(3) 1.339(6) . . ?
C(2) H(1) 0.95 . . no
C(3) C(4) 1.432(6) . . ?
C(3) H(2) 0.95 . . no
C(4) C(5) 1.395(6) . . ?
C(5) C(6) 1.400(6) . . ?
C(5) C(21) 1.490(6) . . ?
C(6) C(7) 1.431(6) . . ?
C(7) C(8) 1.354(6) . . ?
C(7) H(3) 0.95 . . no
C(8) C(9) 1.440(6) . . ?
C(8) H(4) 0.95 . . no
C(9) C(10) 1.401(6) . . ?
C(10) C(11) 1.375(6) . . ?
C(10) C(27) 1.497(6) . . ?
C(11) C(12) 1.440(6) . . ?
C(12) C(13) 1.327(7) . . ?
C(12) H(5) 0.95 . . no
C(13) C(14) 1.447(6) . . ?
C(13) H(6) 0.95 . . no
C(14) C(15) 1.393(6) . . ?
C(15) C(16) 1.396(6) . . ?
C(15) C(33) 1.502(6) . . ?
C(16) C(17) 1.446(6) . . ?
C(17) C(18) 1.339(6) . . ?
C(17) H(7) 0.95 . . no
C(18) C(19) 1.440(6) . . ?
C(18) H(8) 0.95 . . no
C(19) C(20) 1.387(6) . . ?
C(20) C(39) 1.500(6) . . ?
C(21) C(22) 1.370(6) . . ?
C(21) C(26) 1.395(6) . . ?
C(22) C(23) 1.385(7) . . ?
C(22) H(9) 0.95 . . no
C(23) C(24) 1.378(7) . . ?
C(23) H(10) 0.94 . . no
C(24) C(25) 1.379(7) . . ?
C(24) H(11) 0.95 . . no
C(25) C(26) 1.385(7) . . ?
C(25) H(12) 0.95 . . no
C(26) H(13) 0.95 . . no
C(27) C(28) 1.394(6) . . ?
C(27) C(32) 1.389(6) . . ?
C(28) C(29) 1.392(7) . . ?
C(28) H(14) 0.95 . . no
C(29) C(30) 1.372(7) . . ?
C(29) H(15) 0.95 . . no
C(30) C(31) 1.382(7) . . ?
C(30) H(16) 0.95 . . no
C(31) C(32) 1.394(6) . . ?
C(31) H(17) 0.95 . . no
C(32) H(18) 0.95 . . no
C(33) C(34) 1.378(7) . . ?
C(33) C(38) 1.398(7) . . ?
C(34) C(35) 1.379(7) . . ?
C(34) H(19) 0.95 . . no
C(35) C(36) 1.381(8) . . ?
C(35) H(20) 0.96 . . no
C(36) C(37) 1.376(7) . . ?
C(36) H(21) 0.95 . . no
C(37) C(38) 1.395(7) . . ?
C(37) H(22) 0.95 . . no
C(38) H(23) 0.95 . . no
C(39) C(40) 1.389(6) . . ?
C(39) C(44) 1.379(6) . . ?
C(40) C(41) 1.386(7) . . ?
C(40) H(24) 0.95 . . no
C(41) C(42) 1.388(7) . . ?
C(41) H(25) 0.95 . . no
C(42) C(43) 1.374(7) . . ?
C(42) H(26) 0.96 . . no
C(43) C(44) 1.392(6) . . ?
C(43) H(27) 0.95 . . no
C(44) H(28) 0.95 . . no
C(45) C(46) 1.389(6) . . ?
C(45) C(50) 1.393(6) . . ?
C(46) C(47) 1.383(7) . . ?
C(46) H(29) 0.95 . . no
C(47) C(48) 1.390(7) . . ?
C(47) H(30) 0.95 . . no
C(48) C(49) 1.379(7) . . ?
C(48) H(31) 0.94 . . no
C(49) C(50) 1.391(6) . . ?
C(49) H(32) 0.95 . . no
C(50) H(33) 0.95 . . no
C(51) C(52) 1.61(2) . . ?
C(52) C(53) 1.37(2) . . ?
C(53) C(54) 1.58(2) . . ?
C(55) C(56) 1.42(1) . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Rh N(1) C(1) C(2) . . . . 175.1(3) no
Rh N(1) C(1) C(20) . . . . -8.5(6) no
Rh N(1) C(4) C(3) . . . . -174.7(3) no
Rh N(1) C(4) C(5) . . . . 8.9(6) no
Rh N(2) C(6) C(5) . . . . 15.1(6) no
Rh N(2) C(6) C(7) . . . . -166.5(3) no
Rh N(2) C(9) C(8) . . . . 166.8(3) no
Rh N(2) C(9) C(10) . . . . -13.1(6) no
Rh N(3) C(11) C(10) . . . . -6.8(7) no
Rh N(3) C(11) C(12) . . . . 176.8(3) no
Rh N(3) C(14) C(13) . . . . -177.6(3) no
Rh N(3) C(14) C(15) . . . . 4.4(7) no
Rh N(4) C(16) C(15) . . . . 10.7(7) no
Rh N(4) C(16) C(17) . . . . -172.6(3) no
Rh N(4) C(19) C(18) . . . . 172.5(3) no
Rh N(4) C(19) C(20) . . . . -8.8(7) no
Rh C(45) C(46) C(47) . . . . -179.0(4) no
Rh C(45) C(50) C(49) . . . . 177.8(4) no
N(1) Rh N(2) C(6) . . . . -13.3(4) no
N(1) Rh N(2) C(9) . . . . -179.3(4) no
N(1) Rh N(3) C(11) . . . . -86(1) no
N(1) Rh N(3) C(14) . . . . 94(1) no
N(1) Rh N(4) C(16) . . . . 177.8(4) no
N(1) Rh N(4) C(19) . . . . 5.3(4) no
N(1) Rh C(45) C(46) . . . . -40.6(4) no
N(1) Rh C(45) C(50) . . . . 141.2(4) no
N(1) C(1) C(2) C(3) . . . . 1.5(5) no
N(1) C(1) C(20) C(19) . . . . 6.2(7) no
N(1) C(1) C(20) C(39) . . . . -169.7(4) no
N(1) C(4) C(3) C(2) . . . . -2.7(5) no
N(1) C(4) C(5) C(6) . . . . -11.4(7) no
N(1) C(4) C(5) C(21) . . . . 167.8(4) no
N(2) Rh N(1) C(1) . . . . -175.7(4) no
N(2) Rh N(1) C(4) . . . . 2.2(4) no
N(2) Rh N(3) C(11) . . . . 0.9(4) no
N(2) Rh N(3) C(14) . . . . -178.9(4) no
N(2) Rh N(4) C(16) . . . . -105(5) no
N(2) Rh N(4) C(19) . . . . 82(5) no
N(2) Rh C(45) C(46) . . . . -130.2(4) no
N(2) Rh C(45) C(50) . . . . 51.5(4) no
N(2) C(6) C(5) C(4) . . . . -1.3(7) no
N(2) C(6) C(5) C(21) . . . . 179.5(4) no
N(2) C(6) C(7) C(8) . . . . -1.2(5) no
N(2) C(9) C(8) C(7) . . . . 0.7(5) no
N(2) C(9) C(10) C(11) . . . . 6.6(7) no
N(2) C(9) C(10) C(27) . . . . -175.5(4) no
N(3) Rh N(1) C(1) . . . . -89(1) no
N(3) Rh N(1) C(4) . . . . 89(1) no
N(3) Rh N(2) C(6) . . . . 174.2(4) no
N(3) Rh N(2) C(9) . . . . 8.2(4) no
N(3) Rh N(4) C(16) . . . . -9.7(4) no
N(3) Rh N(4) C(19) . . . . 177.8(4) no
N(3) Rh C(45) C(46) . . . . 139.7(4) no
N(3) Rh C(45) C(50) . . . . -38.6(4) no
N(3) C(11) C(10) C(9) . . . . 4.1(7) no
N(3) C(11) C(10) C(27) . . . . -173.8(4) no
N(3) C(11) C(12) C(13) . . . . 2.9(5) no
N(3) C(14) C(13) C(12) . . . . -0.7(6) no
N(3) C(14) C(15) C(16) . . . . -6.6(8) no
N(3) C(14) C(15) C(33) . . . . 175.2(4) no
N(4) Rh N(1) C(1) . . . . 2.7(4) no
N(4) Rh N(1) C(4) . . . . -179.4(4) no
N(4) Rh N(2) C(6) . . . . -90(5) no
N(4) Rh N(2) C(9) . . . . 104(5) no
N(4) Rh N(3) C(11) . . . . -177.5(4) no
N(4) Rh N(3) C(14) . . . . 2.7(4) no
N(4) Rh C(45) C(46) . . . . 49.5(4) no
N(4) Rh C(45) C(50) . . . . -128.8(4) no
N(4) C(16) C(15) C(14) . . . . -1.4(8) no
N(4) C(16) C(15) C(33) . . . . 176.8(4) no
N(4) C(16) C(17) C(18) . . . . -0.6(5) no
N(4) C(19) C(18) C(17) . . . . 0.9(6) no
N(4) C(19) C(20) C(1) . . . . 3.1(7) no
N(4) C(19) C(20) C(39) . . . . 178.9(4) no
C(1) N(1) Rh C(45) . . . . 93.2(4) no
C(1) N(1) C(4) C(3) . . . . 3.6(5) no
C(1) N(1) C(4) C(5) . . . . -172.9(4) no
C(1) C(2) C(3) C(4) . . . . 0.7(5) no
C(1) C(20) C(19) C(18) . . . . -178.5(4) no
C(1) C(20) C(39) C(40) . . . . 66.2(6) no
C(1) C(20) C(39) C(44) . . . . -113.7(5) no
C(2) C(1) N(1) C(4) . . . . -3.1(5) no
C(2) C(1) C(20) C(19) . . . . -178.0(4) no
C(2) C(1) C(20) C(39) . . . . 6.1(7) no
C(2) C(3) C(4) C(5) . . . . 173.8(4) no
C(3) C(2) C(1) C(20) . . . . -174.9(4) no
C(3) C(4) C(5) C(6) . . . . 172.6(4) no
C(3) C(4) C(5) C(21) . . . . -8.2(7) no
C(4) N(1) Rh C(45) . . . . -88.9(4) no
C(4) N(1) C(1) C(20) . . . . 173.2(4) no
C(4) C(5) C(6) C(7) . . . . -179.5(4) no
C(4) C(5) C(21) C(22) . . . . 116.2(5) no
C(4) C(5) C(21) C(26) . . . . -60.9(6) no
C(5) C(6) N(2) C(9) . . . . -176.8(4) no
C(5) C(6) C(7) C(8) . . . . 177.2(4) no
C(5) C(21) C(22) C(23) . . . . -176.7(4) no
C(5) C(21) C(26) C(25) . . . . 177.5(4) no
C(6) N(2) Rh C(45) . . . . 80.5(4) no
C(6) N(2) C(9) C(8) . . . . -1.4(5) no
C(6) N(2) C(9) C(10) . . . . 178.7(4) no
C(6) C(5) C(21) C(22) . . . . -64.5(6) no
C(6) C(5) C(21) C(26) . . . . 118.3(5) no
C(6) C(7) C(8) C(9) . . . . 0.2(5) no
C(7) C(6) N(2) C(9) . . . . 1.6(5) no
C(7) C(6) C(5) C(21) . . . . 1.3(7) no
C(7) C(8) C(9) C(10) . . . . -179.4(4) no
C(8) C(9) C(10) C(11) . . . . -173.3(4) no
C(8) C(9) C(10) C(27) . . . . 4.6(7) no
C(9) N(2) Rh C(45) . . . . -85.5(4) no
C(9) C(10) C(11) C(12) . . . . 180.0(4) no
C(9) C(10) C(27) C(28) . . . . -111.5(5) no
C(9) C(10) C(27) C(32) . . . . 66.2(6) no
C(10) C(11) N(3) C(14) . . . . 173.1(4) no
C(10) C(11) C(12) C(13) . . . . -173.5(5) no
C(10) C(27) C(28) C(29) . . . . 176.6(4) no
C(10) C(27) C(32) C(31) . . . . -177.0(4) no
C(11) N(3) Rh C(45) . . . . 92.1(4) no
C(11) N(3) C(14) C(13) . . . . 2.5(5) no
C(11) N(3) C(14) C(15) . . . . -175.5(4) no
C(11) C(10) C(27) C(28) . . . . 66.6(6) no
C(11) C(10) C(27) C(32) . . . . -115.8(5) no
C(11) C(12) C(13) C(14) . . . . -1.3(6) no
C(12) C(11) N(3) C(14) . . . . -3.3(5) no
C(12) C(11) C(10) C(27) . . . . 2.1(7) no
C(12) C(13) C(14) C(15) . . . . 177.4(5) no
C(13) C(14) C(15) C(16) . . . . 175.7(5) no
C(13) C(14) C(15) C(33) . . . . -2.5(7) no
C(14) N(3) Rh C(45) . . . . -87.8(4) no
C(14) C(15) C(16) C(17) . . . . -177.6(4) no
C(14) C(15) C(33) C(34) . . . . -114.0(5) no
C(14) C(15) C(33) C(38) . . . . 67.4(6) no
C(15) C(16) N(4) C(19) . . . . -175.6(4) no
C(15) C(16) C(17) C(18) . . . . 176.1(5) no
C(15) C(33) C(34) C(35) . . . . -179.4(5) no
C(15) C(33) C(38) C(37) . . . . 179.3(4) no
C(16) N(4) Rh C(45) . . . . 84.0(4) no
C(16) N(4) C(19) C(18) . . . . -1.3(5) no
C(16) N(4) C(19) C(20) . . . . 177.4(4) no
C(16) C(15) C(33) C(34) . . . . 67.7(6) no
C(16) C(15) C(33) C(38) . . . . -110.9(5) no
C(16) C(17) C(18) C(19) . . . . -0.2(6) no
C(17) C(16) N(4) C(19) . . . . 1.1(5) no
C(17) C(16) C(15) C(33) . . . . 0.6(7) no
C(17) C(18) C(19) C(20) . . . . -177.7(5) no
C(18) C(19) C(20) C(39) . . . . -2.7(7) no
C(19) N(4) Rh C(45) . . . . -88.5(4) no
C(19) C(20) C(39) C(40) . . . . -110.0(5) no
C(19) C(20) C(39) C(44) . . . . 70.2(6) no
C(20) C(39) C(40) C(41) . . . . -177.9(4) no
C(20) C(39) C(44) C(43) . . . . 178.4(4) no
C(21) C(22) C(23) C(24) . . . . -0.8(7) no
C(21) C(26) C(25) C(24) . . . . -0.7(8) no
C(22) C(21) C(26) C(25) . . . . 0.3(7) no
C(22) C(23) C(24) C(25) . . . . 0.3(8) no
C(23) C(22) C(21) C(26) . . . . 0.5(7) no
C(23) C(24) C(25) C(26) . . . . 0.4(8) no
C(27) C(28) C(29) C(30) . . . . 0.8(8) no
C(27) C(32) C(31) C(30) . . . . 0.1(7) no
C(28) C(27) C(32) C(31) . . . . 0.7(7) no
C(28) C(29) C(30) C(31) . . . . -0.0(8) no
C(29) C(28) C(27) C(32) . . . . -1.1(7) no
C(29) C(30) C(31) C(32) . . . . -0.4(7) no
C(33) C(34) C(35) C(36) . . . . 0.1(8) no
C(33) C(38) C(37) C(36) . . . . 0.0(7) no
C(34) C(33) C(38) C(37) . . . . 0.7(7) no
C(34) C(35) C(36) C(37) . . . . 0.6(8) no
C(35) C(34) C(33) C(38) . . . . -0.8(7) no
C(35) C(36) C(37) C(38) . . . . -0.7(7) no
C(39) C(40) C(41) C(42) . . . . -1.1(8) no
C(39) C(44) C(43) C(42) . . . . 0.1(7) no
C(40) C(39) C(44) C(43) . . . . -1.5(7) no
C(40) C(41) C(42) C(43) . . . . -0.2(8) no
C(41) C(40) C(39) C(44) . . . . 2.0(7) no
C(41) C(42) C(43) C(44) . . . . 0.7(8) no
C(45) C(46) C(47) C(48) . . . . 2.0(8) no
C(45) C(50) C(49) C(48) . . . . 0.3(7) no
C(46) C(45) C(50) C(49) . . . . -0.5(7) no
C(46) C(47) C(48) C(49) . . . . -2.1(7) no
C(47) C(46) C(45) C(50) . . . . -0.7(7) no
C(47) C(48) C(49) C(50) . . . . 1.0(7) no
C(51) C(52) C(53) C(54) . . . . 166(1) no
