#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/28/7052813.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_7052813
loop_
_publ_author_name
'Walter, Marc D.'
'White, Peter S.'
'Schauer, Cynthia K.'
'Brookhart, Maurice'
_publ_section_title
;
 The quest for stable σ-methane complexes: computational and experimental
 studies
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2884
_journal_paper_doi               10.1039/c1nj20602h
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C71 H99 I2 N4 O4 P4 Rh2'
_chemical_formula_weight         1656.04
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.145(2)
_cell_angle_beta                 102.482(2)
_cell_angle_gamma                110.4030(10)
_cell_formula_units_Z            1
_cell_length_a                   11.1948(4)
_cell_length_b                   12.7179(5)
_cell_length_c                   14.3447(9)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.95
_cell_measurement_theta_min      4.32
_cell_volume                     1796.98(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29205
_diffrn_reflns_theta_full        70.18
_diffrn_reflns_theta_max         70.18
_diffrn_reflns_theta_min         3.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.679
_exptl_absorpt_correction_T_max  0.3598
_exptl_absorpt_correction_T_min  0.2414
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Bruker SADABS, 2008)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             841
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0416P)²+1.8546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                6427
_reflns_number_total             6587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20602h.txt
_cod_data_source_block           RhI
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7052813
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.0419(3) 0.6484(3) 0.4396(2) 0.0317(7) Uani 1 1 d .
H1A H 0.1154 0.6585 0.4966 0.048 Uiso 1 1 calc R
H1B H 0.0781 0.6894 0.3937 0.048 Uiso 1 1 calc R
H1C H -0.0083 0.5651 0.4055 0.048 Uiso 1 1 calc R
C2 C -0.1030(3) 0.6372(3) 0.5503(2) 0.0359(7) Uani 1 1 d .
H2A H -0.1598 0.5549 0.5165 0.054 Uiso 1 1 calc R
H2B H -0.1552 0.6744 0.5789 0.054 Uiso 1 1 calc R
H2C H -0.0273 0.6431 0.6034 0.054 Uiso 1 1 calc R
C3 C -0.0512(3) 0.6986(2) 0.47575(18) 0.0195(5) Uani 1 1 d .
C4 C 0.0270(3) 0.8294(2) 0.5255(2) 0.0300(6) Uani 1 1 d .
H4A H -0.0262 0.8594 0.5597 0.045 Uiso 1 1 calc R
H4B H 0.0460 0.8701 0.4749 0.045 Uiso 1 1 calc R
H4C H 0.1112 0.8427 0.5736 0.045 Uiso 1 1 calc R
C5 C -0.3782(3) 0.6916(3) 0.4541(2) 0.0273(6) Uani 1 1 d .
H5A H -0.4490 0.7202 0.4541 0.041 Uiso 1 1 calc R
H5B H -0.3135 0.7215 0.5206 0.041 Uiso 1 1 calc R
H5C H -0.4174 0.6062 0.4355 0.041 Uiso 1 1 calc R
C6 C -0.2381(3) 0.8675(2) 0.4096(2) 0.0271(6) Uani 1 1 d .
H6A H -0.1888 0.8927 0.3632 0.041 Uiso 1 1 calc R
H6B H -0.1760 0.8947 0.4769 0.041 Uiso 1 1 calc R
H6C H -0.3055 0.9004 0.4081 0.041 Uiso 1 1 calc R
C7 C -0.4110(3) 0.6930(3) 0.2763(2) 0.0290(6) Uani 1 1 d .
H7A H -0.4770 0.7268 0.2793 0.043 Uiso 1 1 calc R
H7B H -0.4561 0.6077 0.2565 0.043 Uiso 1 1 calc R
H7C H -0.3661 0.7184 0.2277 0.043 Uiso 1 1 calc R
C8 C -0.3071(3) 0.7341(2) 0.3791(2) 0.0191(5) Uani 1 1 d .
C9 C -0.1207(2) 0.6895(2) 0.20440(18) 0.0145(5) Uani 1 1 d .
C10 C -0.0668(2) 0.7555(2) 0.14345(18) 0.0147(5) Uani 1 1 d .
C11 C 0.0146(2) 0.8834(2) 0.18017(18) 0.0150(5) Uani 1 1 d .
C12 C 0.1167(3) 0.9316(2) 0.27065(19) 0.0188(5) Uani 1 1 d .
H12 H 0.1303 0.8830 0.3114 0.023 Uiso 1 1 calc R
C13 C 0.1979(3) 1.0496(2) 0.3012(2) 0.0221(5) Uani 1 1 d .
H13 H 0.2686 1.0811 0.3619 0.027 Uiso 1 1 calc R
C14 C 0.1766(3) 1.1221(2) 0.2435(2) 0.0212(5) Uani 1 1 d .
H14 H 0.2317 1.2033 0.2650 0.025 Uiso 1 1 calc R
C15 C 0.0744(3) 1.0755(2) 0.1541(2) 0.0222(5) Uani 1 1 d .
H15 H 0.0591 1.1249 0.1147 0.027 Uiso 1 1 calc R
C16 C -0.0058(2) 0.9563(2) 0.12219(19) 0.0187(5) Uani 1 1 d .
H16 H -0.0747 0.9246 0.0606 0.022 Uiso 1 1 calc R
C17 C -0.1557(2) 0.5867(2) 0.01316(18) 0.0153(5) Uani 1 1 d .
C18 C -0.1833(2) 0.5323(2) -0.09393(18) 0.0165(5) Uani 1 1 d .
C19 C -0.2318(2) 0.5831(2) -0.16395(19) 0.0186(5) Uani 1 1 d .
H19 H -0.2455 0.6518 -0.1424 0.022 Uiso 1 1 calc R
C20 C -0.2599(3) 0.5336(2) -0.26453(19) 0.0208(5) Uani 1 1 d .
H20 H -0.2953 0.5673 -0.3117 0.025 Uiso 1 1 calc R
C21 C -0.2367(3) 0.4351(2) -0.29659(19) 0.0218(5) Uani 1 1 d .
H21 H -0.2548 0.4020 -0.3655 0.026 Uiso 1 1 calc R
C22 C -0.1866(3) 0.3852(2) -0.2273(2) 0.0222(5) Uani 1 1 d .
H22 H -0.1693 0.3185 -0.2491 0.027 Uiso 1 1 calc R
C23 C -0.1617(3) 0.4322(2) -0.1264(2) 0.0195(5) Uani 1 1 d .
H23 H -0.1300 0.3962 -0.0797 0.023 Uiso 1 1 calc R
C24 C -0.2007(2) 0.5210(2) 0.07628(18) 0.0151(5) Uani 1 1 d .
C25 C -0.2341(4) 0.1700(4) 0.0303(2) 0.0456(10) Uani 1 1 d .
H25A H -0.1672 0.1368 0.0429 0.068 Uiso 1 1 calc R
H25B H -0.2104 0.2242 -0.0101 0.068 Uiso 1 1 calc R
H25C H -0.3221 0.1071 -0.0052 0.068 Uiso 1 1 calc R
C26 C -0.2925(5) 0.1520(4) 0.1880(4) 0.0613(13) Uani 1 1 d .
H26A H -0.3847 0.0982 0.1508 0.092 Uiso 1 1 calc R
H26B H -0.2904 0.1966 0.2518 0.092 Uiso 1 1 calc R
H26C H -0.2374 0.1075 0.1996 0.092 Uiso 1 1 calc R
C28 C -0.2380(3) 0.2352(2) 0.1288(2) 0.0200(5) Uani 1 1 d .
C29 C -0.5931(3) 0.1803(4) 0.0873(3) 0.0541(11) Uani 1 1 d .
H29A H -0.5801 0.2287 0.1530 0.081 Uiso 1 1 calc R
H29B H -0.5683 0.1149 0.0948 0.081 Uiso 1 1 calc R
H29C H -0.6871 0.1502 0.0478 0.081 Uiso 1 1 calc R
C30 C -0.5186(3) 0.1810(3) -0.0664(2) 0.0323(7) Uani 1 1 d .
H30A H -0.4965 0.1144 -0.0582 0.048 Uiso 1 1 calc R
H30B H -0.4571 0.2291 -0.0964 0.048 Uiso 1 1 calc R
H30C H -0.6105 0.1526 -0.1096 0.048 Uiso 1 1 calc R
C031 C -0.0946(3) 0.3190(3) 0.1883(3) 0.0398(8) Uani 1 1 d .
H03A H -0.0945 0.3667 0.2499 0.060 Uiso 1 1 calc R
H03B H -0.0563 0.3698 0.1489 0.060 Uiso 1 1 calc R
H03C H -0.0410 0.2742 0.2041 0.060 Uiso 1 1 calc R
C31 C -0.5511(3) 0.3517(3) 0.0182(3) 0.0359(7) Uani 1 1 d .
H31A H -0.6452 0.3174 -0.0220 0.054 Uiso 1 1 calc R
H31B H -0.4965 0.3987 -0.0166 0.054 Uiso 1 1 calc R
H31C H -0.5407 0.4015 0.0824 0.054 Uiso 1 1 calc R
C32 C -0.5055(2) 0.2538(2) 0.0348(2) 0.0205(5) Uani 1 1 d .
N1 N -0.1887(2) 0.57212(17) 0.17118(15) 0.0138(4) Uani 1 1 d .
N2 N -0.0892(2) 0.70308(18) 0.04758(15) 0.0154(4) Uani 1 1 d .
O1 O -0.10925(17) 0.74185(14) 0.29713(12) 0.0160(3) Uani 1 1 d .
O2 O -0.26199(17) 0.40423(14) 0.04404(13) 0.0170(3) Uani 1 1 d .
P1 P -0.19364(6) 0.65922(5) 0.36221(4) 0.01375(12) Uani 1 1 d .
P2 P -0.33125(6) 0.33126(5) 0.12043(4) 0.01436(12) Uani 1 1 d .
Rh1 Rh -0.278805(17) 0.480228(14) 0.254291(12) 0.01345(6) Uani 1 1 d .
I1 I -0.407314(18) 0.362185(14) 0.361333(13) 0.02623(7) Uani 1 1 d .
C100 C 0.4132(4) 0.8969(3) 0.4339(3) 0.0484(10) Uani 1 1 d .
H100 H 0.3524 0.8249 0.3872 0.058 Uiso 1 1 calc R
C101 C 0.4276(4) 0.9083(3) 0.5320(4) 0.0498(10) Uani 1 1 d .
H101 H 0.3778 0.8450 0.5535 0.060 Uiso 1 1 calc R
C102 C 0.4845(4) 0.9872(4) 0.3997(3) 0.0481(9) Uani 1 1 d .
C103 C 0.4687(10) 0.9736(10) 0.2983(7) 0.063(3) Uani 0.50 1 d P
H10A H 0.4779 1.0477 0.2832 0.094 Uiso 0.50 1 calc PR
H10B H 0.3800 0.9136 0.2599 0.094 Uiso 0.50 1 calc PR
H10C H 0.5373 0.9500 0.2808 0.094 Uiso 0.50 1 calc PR
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'
I I -0.3257 6.8362 '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
C3 C1 H1A 109.5 . .
C3 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C3 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 H2A 109.5 . .
C3 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C3 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C2 C3 C4 109.9(2) . .
C2 C3 C1 109.1(2) . .
C4 C3 C1 109.0(2) . .
C2 C3 P1 108.96(19) . .
C4 C3 P1 115.24(18) . .
C1 C3 P1 104.44(17) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C8 C5 H5A 109.5 . .
C8 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C8 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C8 C6 H6A 109.5 . .
C8 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C8 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 H7A 109.5 . .
C8 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C8 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 C5 110.6(2) . .
C6 C8 C7 108.9(2) . .
C5 C8 C7 109.0(2) . .
C6 C8 P1 114.17(18) . .
C5 C8 P1 109.64(18) . .
C7 C8 P1 104.20(18) . .
O1 C9 N1 117.8(2) . .
O1 C9 C10 120.4(2) . .
N1 C9 C10 121.8(2) . .
N2 C10 C9 119.8(2) . .
N2 C10 C11 117.6(2) . .
C9 C10 C11 122.5(2) . .
C16 C11 C12 119.0(2) . .
C16 C11 C10 120.1(2) . .
C12 C11 C10 120.8(2) . .
C13 C12 C11 120.5(2) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C14 120.3(2) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C15 C14 C13 119.7(2) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
C14 C15 C16 120.1(2) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C11 C16 C15 120.4(2) . .
C11 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
N2 C17 C24 120.2(2) . .
N2 C17 C18 117.9(2) . .
C24 C17 C18 121.8(2) . .
C23 C18 C19 119.3(2) . .
C23 C18 C17 121.8(2) . .
C19 C18 C17 119.0(2) . .
C20 C19 C18 120.4(2) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C19 C20 C21 120.3(2) . .
C19 C20 H20 119.9 . .
C21 C20 H20 119.9 . .
C20 C21 C22 119.6(2) . .
C20 C21 H21 120.2 . .
C22 C21 H21 120.2 . .
C23 C22 C21 120.5(2) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C22 C23 C18 119.9(2) . .
C22 C23 H23 120.0 . .
C18 C23 H23 120.0 . .
O2 C24 N1 117.4(2) . .
O2 C24 C17 120.9(2) . .
N1 C24 C17 121.7(2) . .
C28 C25 H25A 109.5 . .
C28 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C28 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C28 C26 H26A 109.5 . .
C28 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C28 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C26 C28 C25 111.4(3) . .
C26 C28 C031 108.7(3) . .
C25 C28 C031 107.5(3) . .
C26 C28 P2 108.8(2) . .
C25 C28 P2 115.9(2) . .
C031 C28 P2 104.18(18) . .
C32 C29 H29A 109.5 . .
C32 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C32 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C32 C30 H30A 109.5 . .
C32 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C32 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C28 C031 H03A 109.5 . .
C28 C031 H03B 109.5 . .
H03A C031 H03B 109.5 . .
C28 C031 H03C 109.5 . .
H03A C031 H03C 109.5 . .
H03B C031 H03C 109.5 . .
C32 C31 H31A 109.5 . .
C32 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C32 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 C29 111.4(3) . .
C30 C32 C31 107.9(2) . .
C29 C32 C31 108.8(3) . .
C30 C32 P2 114.89(19) . .
C29 C32 P2 108.9(2) . .
C31 C32 P2 104.66(18) . .
C9 N1 C24 116.8(2) . .
C9 N1 Rh1 121.56(16) . .
C24 N1 Rh1 121.49(16) . .
C17 N2 C10 119.3(2) . .
C9 O1 P1 118.07(15) . .
C24 O2 P2 118.15(16) . .
O1 P1 C8 98.48(10) . .
O1 P1 C3 98.45(10) . .
C8 P1 C3 113.63(12) . .
O1 P1 Rh1 100.68(6) . .
C8 P1 Rh1 119.03(9) . .
C3 P1 Rh1 119.76(8) . .
O2 P2 C32 97.78(11) . .
O2 P2 C28 98.90(11) . .
C32 P2 C28 113.12(12) . .
O2 P2 Rh1 100.90(6) . .
C32 P2 Rh1 121.10(9) . .
C28 P2 Rh1 118.19(8) . .
N1 Rh1 P2 81.66(6) . .
N1 Rh1 P1 81.65(6) . .
P2 Rh1 P1 163.28(2) . .
N1 Rh1 I1 177.21(6) . .
P2 Rh1 I1 98.862(17) . .
P1 Rh1 I1 97.854(17) . .
C101 C100 C102 122.0(3) . .
C101 C100 H100 119.0 . .
C102 C100 H100 119.0 . .
C100 C101 C102 119.4(4) . 2_676
C100 C101 H101 120.3 . .
C102 C101 H101 120.3 2_676 .
C101 C102 C100 118.7(4) 2_676 .
C101 C102 C103 120.2(6) 2_676 .
C100 C102 C103 121.2(6) . .
C102 C103 H10A 109.5 . .
C102 C103 H10B 109.5 . .
H10A C103 H10B 109.5 . .
C102 C103 H10C 109.5 . .
H10A C103 H10C 109.5 . .
H10B C103 H10C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C3 1.530(4) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.528(4) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.530(4) .
C3 P1 1.866(3) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C8 1.535(4) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C8 1.531(3) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.537(4) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 P1 1.864(3) .
C9 O1 1.335(3) .
C9 N1 1.355(3) .
C9 C10 1.402(4) .
C10 N2 1.345(3) .
C10 C11 1.486(3) .
C11 C16 1.393(3) .
C11 C12 1.399(4) .
C12 C13 1.384(4) .
C12 H12 0.9500 .
C13 C14 1.389(4) .
C13 H13 0.9500 .
C14 C15 1.389(4) .
C14 H14 0.9500 .
C15 C16 1.394(4) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 N2 1.343(3) .
C17 C24 1.394(4) .
C17 C18 1.485(3) .
C18 C23 1.396(4) .
C18 C19 1.400(4) .
C19 C20 1.386(4) .
C19 H19 0.9500 .
C20 C21 1.387(4) .
C20 H20 0.9500 .
C21 C22 1.391(4) .
C21 H21 0.9500 .
C22 C23 1.390(4) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 O2 1.342(3) .
C24 N1 1.357(3) .
C25 C28 1.524(4) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C28 1.518(4) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C28 C031 1.528(4) .
C28 P2 1.867(3) .
C29 C32 1.527(4) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C32 1.526(4) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C031 H03A 0.9800 .
C031 H03B 0.9800 .
C031 H03C 0.9800 .
C31 C32 1.538(4) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 P2 1.866(2) .
N1 Rh1 1.998(2) .
O1 P1 1.7038(18) .
O2 P2 1.6991(19) .
P1 Rh1 2.2572(6) .
P2 Rh1 2.2532(6) .
Rh1 I1 2.6348(2) .
C100 C101 1.357(6) .
C100 C102 1.387(6) .
C100 H100 0.9500 .
C101 C102 1.381(6) 2_676
C101 H101 0.9500 .
C102 C101 1.381(6) 2_676
C102 C103 1.398(10) .
C103 H10A 0.9800 .
C103 H10B 0.9800 .
C103 H10C 0.9800 .
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_4
O1 C9 C10 N2 -174.1(2) .
N1 C9 C10 N2 4.1(3) .
O1 C9 C10 C11 5.4(3) .
N1 C9 C10 C11 -176.4(2) .
N2 C10 C11 C16 42.4(3) .
C9 C10 C11 C16 -137.1(3) .
N2 C10 C11 C12 -134.5(2) .
C9 C10 C11 C12 46.1(3) .
C16 C11 C12 C13 -1.2(4) .
C10 C11 C12 C13 175.6(2) .
C11 C12 C13 C14 1.7(4) .
C12 C13 C14 C15 -0.9(4) .
C13 C14 C15 C16 -0.5(4) .
C12 C11 C16 C15 -0.1(4) .
C10 C11 C16 C15 -177.0(2) .
C14 C15 C16 C11 0.9(4) .
N2 C17 C18 C23 134.4(2) .
C24 C17 C18 C23 -47.9(3) .
N2 C17 C18 C19 -45.4(3) .
C24 C17 C18 C19 132.3(3) .
C23 C18 C19 C20 0.9(4) .
C17 C18 C19 C20 -179.3(2) .
C18 C19 C20 C21 -1.8(4) .
C19 C20 C21 C22 0.9(4) .
C20 C21 C22 C23 1.0(4) .
C21 C22 C23 C18 -1.9(4) .
C19 C18 C23 C22 0.9(4) .
C17 C18 C23 C22 -178.9(2) .
N2 C17 C24 O2 -177.0(2) .
C18 C17 C24 O2 5.4(3) .
N2 C17 C24 N1 5.2(3) .
C18 C17 C24 N1 -172.4(2) .
O1 C9 N1 C24 179.1(2) .
C10 C9 N1 C24 0.8(3) .
O1 C9 N1 Rh1 3.6(3) .
C10 C9 N1 Rh1 -174.59(17) .
O2 C24 N1 C9 176.8(2) .
C17 C24 N1 C9 -5.4(3) .
O2 C24 N1 Rh1 -7.8(3) .
C17 C24 N1 Rh1 170.04(17) .
C24 C17 N2 C10 -0.1(3) .
C18 C17 N2 C10 177.6(2) .
C9 C10 N2 C17 -4.4(3) .
C11 C10 N2 C17 176.1(2) .
N1 C9 O1 P1 -5.9(3) .
C10 C9 O1 P1 172.31(17) .
N1 C24 O2 P2 5.4(3) .
C17 C24 O2 P2 -172.51(17) .
C9 O1 P1 C8 -116.79(18) .
C9 O1 P1 C3 127.62(18) .
C9 O1 P1 Rh1 5.03(17) .
C6 C8 P1 O1 -44.3(2) .
C5 C8 P1 O1 -169.08(18) .
C7 C8 P1 O1 74.41(19) .
C6 C8 P1 C3 58.8(2) .
C5 C8 P1 C3 -65.9(2) .
C7 C8 P1 C3 177.56(18) .
C6 C8 P1 Rh1 -151.58(17) .
C5 C8 P1 Rh1 83.6(2) .
C7 C8 P1 Rh1 -32.9(2) .
C2 C3 P1 O1 177.9(2) .
C4 C3 P1 O1 53.8(2) .
C1 C3 P1 O1 -65.7(2) .
C2 C3 P1 C8 74.7(2) .
C4 C3 P1 C8 -49.4(2) .
C1 C3 P1 C8 -168.85(19) .
C2 C3 P1 Rh1 -74.6(2) .
C4 C3 P1 Rh1 161.31(18) .
C1 C3 P1 Rh1 41.8(2) .
C24 O2 P2 C32 122.80(18) .
C24 O2 P2 C28 -122.21(18) .
C24 O2 P2 Rh1 -1.07(17) .
C30 C32 P2 O2 55.2(2) .
C29 C32 P2 O2 -179.1(3) .
C31 C32 P2 O2 -63.0(2) .
C30 C32 P2 C28 -48.0(2) .
C29 C32 P2 C28 77.7(3) .
C31 C32 P2 C28 -166.2(2) .
C30 C32 P2 Rh1 162.94(18) .
C29 C32 P2 Rh1 -71.4(3) .
C31 C32 P2 Rh1 44.8(2) .
C26 C28 P2 O2 -175.2(3) .
C25 C28 P2 O2 -48.8(3) .
C031 C28 P2 O2 69.0(2) .
C26 C28 P2 C32 -72.7(3) .
C25 C28 P2 C32 53.6(3) .
C031 C28 P2 C32 171.4(2) .
C26 C28 P2 Rh1 77.3(3) .
C25 C28 P2 Rh1 -156.4(2) .
C031 C28 P2 Rh1 -38.6(2) .
C9 N1 Rh1 P2 -179.29(19) .
C24 N1 Rh1 P2 5.50(17) .
C9 N1 Rh1 P1 -0.23(17) .
C24 N1 Rh1 P1 -175.44(18) .
O2 P2 Rh1 N1 -2.03(9) .
C32 P2 Rh1 N1 -108.12(12) .
C28 P2 Rh1 N1 104.36(11) .
O2 P2 Rh1 P1 -5.26(11) .
C32 P2 Rh1 P1 -111.36(12) .
C28 P2 Rh1 P1 101.12(12) .
O2 P2 Rh1 I1 175.20(6) .
C32 P2 Rh1 I1 69.11(10) .
C28 P2 Rh1 I1 -78.41(10) .
O1 P1 Rh1 N1 -2.25(8) .
C8 P1 Rh1 N1 103.79(11) .
C3 P1 Rh1 N1 -108.51(12) .
O1 P1 Rh1 P2 0.99(11) .
C8 P1 Rh1 P2 107.02(12) .
C3 P1 Rh1 P2 -105.28(12) .
O1 P1 Rh1 I1 -179.48(6) .
C8 P1 Rh1 I1 -73.44(10) .
C3 P1 Rh1 I1 74.26(10) .
C102 C100 C101 C102 0.2(6) 2_676
C101 C100 C102 C101 -0.2(6) 2_676
C101 C100 C102 C103 179.7(5) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139176108
