#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:06:48 +0300 (Wed, 05 May 2021) $
#$Revision: 264875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/80/7128035.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_7128035
loop_
_publ_author_name
'Tarrieu, Robert'
'Delgado, Irene Hernandez'
'Zinna, Francesco'
'Dorcet, Vincent'
'Colombel-Rouen, Sophie'
'Crévisy, Christophe'
'Baslé, Olivier'
'Bosson, Johann'
'Lacour, Jérôme'
_publ_section_title
;
 Hybrids of cationic [4]helicene and N-heterocyclic carbene as ligands for
 complexes exhibiting (chir)optical properties in the far red spectral
 window.
;
_journal_issue                   31
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3793
_journal_page_last               3796
_journal_paper_doi               10.1039/d1cc00898f
_journal_volume                  57
_journal_year                    2021
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C51 H67 Cl3 F6 N4 O2 P Rh'
_chemical_formula_sum            'C51 H67 Cl3 F6 N4 O2 P Rh'
_chemical_formula_weight         1122.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-02-11 deposited with the CCDC.	2021-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.220(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8537(11)
_cell_length_b                   22.588(3)
_cell_length_c                   22.749(3)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.55
_cell_measurement_wavelength     0.71073
_cell_volume                     5023.2(11)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0168696
_diffrn_orient_matrix_UB_12      0.0239172
_diffrn_orient_matrix_UB_13      0.0353559
_diffrn_orient_matrix_UB_21      0.0155651
_diffrn_orient_matrix_UB_22      0.0372129
_diffrn_orient_matrix_UB_23      -0.0220067
_diffrn_orient_matrix_UB_31      -0.0996869
_diffrn_orient_matrix_UB_32      0.0017630
_diffrn_orient_matrix_UB_33      -0.0151337
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55617
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.980
_diffrn_source_current           1.0
_diffrn_source_power             50.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       stick
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.821
_refine_diff_density_min         -5.415
_refine_diff_density_rms         0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.293
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         11727
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.292
_refine_ls_R_factor_all          0.1861
_refine_ls_R_factor_gt           0.1633
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+171.4330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3558
_refine_ls_wR_factor_ref         0.3665
_reflns_number_gt                9687
_reflns_number_total             11727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cc00898f2.cif
_cod_data_source_block           RT311
_cod_depositor_comments
'Adding full bibliography for 7128035--7128036.cif.'
_cod_original_cell_volume        5023.2(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7128035
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.82128(9) 0.38071(4) 0.48079(5) 0.0210(2) Uani 1 1 d . . . . .
Cl1 Cl 0.8161(4) 0.47036(16) 0.42546(18) 0.0374(9) Uani 1 1 d . . . . .
C1 C 0.8534(15) 0.3196(7) 0.5519(8) 0.0416(15) Uani 1 1 d . . . . .
H1 H 0.787798 0.341906 0.569780 0.050 Uiso 1 1 calc R U . A 1
C2 C 0.8088(15) 0.2889(7) 0.5013(8) 0.0416(15) Uani 1 1 d . . . . .
H2 H 0.713421 0.289527 0.488064 0.050 Uiso 1 1 calc R U . B 1
C3A C 0.8998(15) 0.2536(7) 0.4643(8) 0.0416(15) Uani 0.56(2) 1 d . . P C 1
H3A1 H 0.922792 0.215096 0.483837 0.050 Uiso 0.56(2) 1 calc R U P C 1
H3A2 H 0.848546 0.245501 0.424839 0.050 Uiso 0.56(2) 1 calc R U P C 1
C4A C 1.024(3) 0.2844(12) 0.4568(16) 0.0416(15) Uani 0.56(2) 1 d . . P C 1
H4A1 H 1.066471 0.265231 0.424486 0.050 Uiso 0.56(2) 1 calc R U P C 1
H4A2 H 1.088683 0.280248 0.493660 0.050 Uiso 0.56(2) 1 calc R U P C 1
C5A C 1.0048(15) 0.3525(7) 0.4421(8) 0.0416(15) Uani 0.56(2) 1 d . . P C 1
H5A H 0.969904 0.369418 0.405053 0.050 Uiso 0.56(2) 1 calc R U P C 1
C6A C 1.0470(14) 0.3814(7) 0.4919(8) 0.0416(15) Uani 0.56(2) 1 d . . P C 1
H6A H 1.055780 0.422560 0.484924 0.050 Uiso 0.56(2) 1 calc R U P C 1
C7A C 1.088(3) 0.3654(12) 0.5614(15) 0.0416(15) Uani 0.56(2) 1 d . . P C 1
H7A1 H 1.183811 0.351568 0.567690 0.050 Uiso 0.56(2) 1 calc R U P C 1
H7A2 H 1.081552 0.401740 0.585266 0.050 Uiso 0.56(2) 1 calc R U P C 1
C8A C 1.0008(15) 0.3206(7) 0.5815(8) 0.0416(15) Uani 0.56(2) 1 d . . P C 1
H8A1 H 0.999784 0.325815 0.624696 0.050 Uiso 0.56(2) 1 calc R U P C 1
H8A2 H 1.042174 0.281442 0.575570 0.050 Uiso 0.56(2) 1 calc R U P C 1
C3B C 0.8998(15) 0.2536(7) 0.4643(8) 0.0416(15) Uani 0.44(2) 1 d . . P C 2
H3B1 H 0.843274 0.221857 0.443590 0.050 Uiso 0.44(2) 1 calc R U P C 2
H3B2 H 0.971755 0.234083 0.491918 0.050 Uiso 0.44(2) 1 calc R U P C 2
C4B C 0.975(3) 0.2891(15) 0.4151(19) 0.0416(15) Uani 0.44(2) 1 d . . P C 2
H4B1 H 1.060633 0.269028 0.408234 0.050 Uiso 0.44(2) 1 calc R U P C 2
H4B2 H 0.914008 0.291540 0.376997 0.050 Uiso 0.44(2) 1 calc R U P C 2
C5B C 1.0048(15) 0.3525(7) 0.4421(8) 0.0416(15) Uani 0.44(2) 1 d . . P C 2
H5B H 0.985635 0.380767 0.411267 0.050 Uiso 0.44(2) 1 calc R U P C 2
C6B C 1.0470(14) 0.3814(7) 0.4919(8) 0.0416(15) Uani 0.44(2) 1 d . . P C 2
H6B H 1.038136 0.422418 0.499575 0.050 Uiso 0.44(2) 1 calc R U P C 2
C7B C 1.111(3) 0.3359(16) 0.5325(18) 0.0416(15) Uani 0.44(2) 1 d . . P C 2
H7B1 H 1.198294 0.350540 0.553425 0.050 Uiso 0.44(2) 1 calc R U P C 2
H7B2 H 1.128995 0.299730 0.510195 0.050 Uiso 0.44(2) 1 calc R U P C 2
C8B C 1.0008(15) 0.3206(7) 0.5815(8) 0.0416(15) Uani 0.44(2) 1 d . . P C 2
H8B1 H 1.023900 0.281590 0.600030 0.050 Uiso 0.44(2) 1 calc R U P C 2
H8B2 H 1.010385 0.350835 0.613282 0.050 Uiso 0.44(2) 1 calc R U P C 2
C11 C 0.6272(11) 0.3991(5) 0.4988(5) 0.019(2) Uani 1 1 d . . . . .
N12 N 0.5926(10) 0.4295(4) 0.5455(4) 0.0172(19) Uani 1 1 d . . . . .
C13 C 0.4554(12) 0.4427(5) 0.5391(6) 0.020(2) Uani 1 1 d . . . . .
H13 H 0.408243 0.464544 0.565934 0.024 Uiso 1 1 calc R U . . .
C14 C 0.4013(12) 0.4185(5) 0.4875(6) 0.022(3) Uani 1 1 d . . . . .
H14 H 0.307845 0.419399 0.470906 0.027 Uiso 1 1 calc R U . . .
N15 N 0.5076(9) 0.3919(4) 0.4630(5) 0.021(2) Uani 1 1 d . . . . .
C16 C 0.4854(14) 0.3543(7) 0.4110(7) 0.035(3) Uani 1 1 d . . . . .
H16 H 0.576827 0.339879 0.402485 0.041 Uiso 1 1 calc R U . . .
C17 C 0.3985(19) 0.2973(9) 0.4276(9) 0.063(6) Uani 1 1 d . . . . .
H17A H 0.440479 0.281371 0.466182 0.076 Uiso 1 1 calc R U . . .
H17B H 0.304461 0.310168 0.432301 0.076 Uiso 1 1 calc R U . . .
C18 C 0.391(2) 0.2489(8) 0.3828(11) 0.071(7) Uani 1 1 d . . . . .
H18A H 0.314592 0.221977 0.389320 0.085 Uiso 1 1 calc R U . . .
H18B H 0.369067 0.266349 0.342778 0.085 Uiso 1 1 calc R U . . .
C19 C 0.514(3) 0.2150(10) 0.3847(10) 0.087(9) Uani 1 1 d . . . . .
H19A H 0.525186 0.191394 0.421668 0.105 Uiso 1 1 calc R U . D 1
H19B H 0.592339 0.242844 0.386868 0.105 Uiso 1 1 calc R U . D 1
C20A C 0.523(2) 0.1709(8) 0.3299(8) 0.056(2) Uani 0.495(15) 1 d D . P E 1
H20A H 0.600628 0.143282 0.340079 0.067 Uiso 0.495(15) 1 calc R U P E 1
H20B H 0.438268 0.147130 0.323360 0.067 Uiso 0.495(15) 1 calc R U P E 1
C21A C 0.542(4) 0.2019(17) 0.2751(16) 0.056(2) Uani 0.495(15) 1 d D . P E 1
H21A H 0.463696 0.228818 0.263682 0.067 Uiso 0.495(15) 1 calc R U P E 1
H21B H 0.545991 0.172940 0.242671 0.067 Uiso 0.495(15) 1 calc R U P E 1
C22A C 0.671(4) 0.2362(15) 0.2847(18) 0.056(2) Uani 0.495(15) 1 d D . P E 1
H22A H 0.748952 0.208764 0.284639 0.067 Uiso 0.495(15) 1 calc R U P E 1
H22B H 0.677976 0.255318 0.324122 0.067 Uiso 0.495(15) 1 calc R U P E 1
C23A C 0.679(5) 0.2833(16) 0.2379(18) 0.056(2) Uani 0.495(15) 1 d . . P E 1
H23A H 0.776211 0.295134 0.238699 0.067 Uiso 0.495(15) 1 calc R U P E 1
H23B H 0.649368 0.265711 0.198575 0.067 Uiso 0.495(15) 1 calc R U P E 1
C24A C 0.598(5) 0.3365(16) 0.2446(17) 0.056(2) Uani 0.495(15) 1 d . . P E 1
H24A H 0.502968 0.323983 0.248798 0.067 Uiso 0.495(15) 1 calc R U P E 1
H24B H 0.593907 0.359921 0.207724 0.067 Uiso 0.495(15) 1 calc R U P E 1
C25A C 0.649(5) 0.3777(17) 0.2979(17) 0.056(2) Uani 0.495(15) 1 d . . P E 1
H25A H 0.715863 0.406378 0.285598 0.067 Uiso 0.495(15) 1 calc R U P E 1
H25B H 0.695643 0.353617 0.330785 0.067 Uiso 0.495(15) 1 calc R U P E 1
C26A C 0.515(2) 0.4152(8) 0.3219(9) 0.056(2) Uani 0.495(15) 1 d . . P E 1
H26A H 0.554242 0.449979 0.344408 0.067 Uiso 0.495(15) 1 calc R U P E 1
H26B H 0.458484 0.430772 0.286156 0.067 Uiso 0.495(15) 1 calc R U P E 1
C20B C 0.523(2) 0.1709(8) 0.3299(8) 0.056(2) Uani 0.505(15) 1 d D . P E 2
H20C H 0.619067 0.157141 0.331816 0.067 Uiso 0.505(15) 1 calc R U P E 2
H20D H 0.466399 0.135760 0.335756 0.067 Uiso 0.505(15) 1 calc R U P E 2
C21B C 0.480(4) 0.1940(17) 0.2687(16) 0.056(2) Uani 0.505(15) 1 d D . P E 2
H21C H 0.392908 0.215547 0.268800 0.067 Uiso 0.505(15) 1 calc R U P E 2
H21D H 0.462437 0.159749 0.241671 0.067 Uiso 0.505(15) 1 calc R U P E 2
C22B C 0.581(4) 0.2347(15) 0.2434(17) 0.056(2) Uani 0.505(15) 1 d D . P E 2
H22C H 0.644535 0.251216 0.276410 0.067 Uiso 0.505(15) 1 calc R U P E 2
H22D H 0.635093 0.211236 0.218013 0.067 Uiso 0.505(15) 1 calc R U P E 2
C23B C 0.513(5) 0.2844(15) 0.2079(17) 0.056(2) Uani 0.505(15) 1 d . . P E 2
H23C H 0.581980 0.302581 0.185424 0.067 Uiso 0.505(15) 1 calc R U P E 2
H23D H 0.441221 0.267154 0.178481 0.067 Uiso 0.505(15) 1 calc R U P E 2
C24B C 0.449(4) 0.3329(15) 0.2390(17) 0.056(2) Uani 0.505(15) 1 d . . P E 2
H24C H 0.381757 0.315769 0.263204 0.067 Uiso 0.505(15) 1 calc R U P E 2
H24D H 0.398560 0.359608 0.209289 0.067 Uiso 0.505(15) 1 calc R U P E 2
C25B C 0.554(5) 0.3685(16) 0.2788(17) 0.056(2) Uani 0.505(15) 1 d . . P E 2
H25C H 0.612418 0.388612 0.252429 0.067 Uiso 0.505(15) 1 calc R U P E 2
H25D H 0.613479 0.339563 0.302461 0.067 Uiso 0.505(15) 1 calc R U P E 2
C26B C 0.515(2) 0.4152(8) 0.3219(9) 0.056(2) Uani 0.505(15) 1 d . . P E 2
H26C H 0.597087 0.429628 0.347299 0.067 Uiso 0.505(15) 1 calc R U P E 2
H26D H 0.470083 0.449276 0.299991 0.067 Uiso 0.505(15) 1 calc R U P E 2
C27 C 0.422(2) 0.3877(10) 0.3577(8) 0.069(7) Uani 1 1 d . . . . .
H27A H 0.362385 0.360132 0.332257 0.083 Uiso 1 1 calc R U . E 1
H27B H 0.362095 0.418903 0.371130 0.083 Uiso 1 1 calc R U . E 1
C31 C 0.6822(11) 0.4444(5) 0.5972(5) 0.014(2) Uani 1 1 d . . . . .
C32 C 0.8054(12) 0.4726(5) 0.5938(5) 0.018(2) Uani 1 1 d . . . . .
H32 H 0.833412 0.478747 0.555855 0.022 Uiso 1 1 calc R U . . .
C33 C 0.8893(12) 0.4920(5) 0.6426(5) 0.020(2) Uani 1 1 d . . . . .
H33 H 0.975248 0.509354 0.638233 0.024 Uiso 1 1 calc R U . . .
C34 C 0.8477(12) 0.4863(5) 0.6992(6) 0.022(2) Uani 1 1 d . . . . .
C35 C 0.7210(11) 0.4586(5) 0.7044(5) 0.017(2) Uani 1 1 d . . . . .
C36 C 0.6410(11) 0.4344(5) 0.6527(5) 0.015(2) Uani 1 1 d . . . . .
N37 N 0.5252(10) 0.4022(4) 0.6616(5) 0.019(2) Uani 1 1 d . . . . .
C38 C 0.4546(17) 0.4176(7) 0.7088(8) 0.0418(15) Uani 1 1 d . . . . .
C39 C 0.3175(17) 0.4041(7) 0.7080(8) 0.0418(15) Uani 1 1 d . . . . .
H39 H 0.271733 0.380774 0.676815 0.050 Uiso 1 1 calc R U . . .
C40 C 0.2477(17) 0.4246(7) 0.7528(7) 0.0418(15) Uani 1 1 d . . . . .
H40 H 0.152965 0.416137 0.751647 0.050 Uiso 1 1 calc R U . . .
C41 C 0.3117(16) 0.4565(7) 0.7984(7) 0.0418(15) Uani 1 1 d . . . . .
H41 H 0.261311 0.470221 0.828673 0.050 Uiso 1 1 calc R U . . .
C42 C 0.4483(17) 0.4692(7) 0.8014(8) 0.0418(15) Uani 1 1 d . . . . .
C43 C 0.5252(17) 0.4470(7) 0.7595(8) 0.0418(15) Uani 1 1 d . . . . .
C44 C 0.6711(14) 0.4554(5) 0.7601(6) 0.023(3) Uani 1 1 d . . . . .
C45 C 0.7681(18) 0.4632(7) 0.8109(6) 0.0411(14) Uani 1 1 d . . . . .
C46 C 0.7513(19) 0.4390(7) 0.8678(6) 0.0411(14) Uani 1 1 d . . . . .
C47 C 0.8402(18) 0.4526(7) 0.9172(6) 0.0411(14) Uani 1 1 d . . . . .
H47 H 0.827224 0.437547 0.955029 0.049 Uiso 1 1 calc R U . . .
C48 C 0.9521(18) 0.4899(7) 0.9097(7) 0.0411(14) Uani 1 1 d . . . . .
H48 H 1.011424 0.501490 0.943968 0.049 Uiso 1 1 calc R U . . .
C49 C 0.9789(19) 0.5099(7) 0.8567(6) 0.0411(14) Uani 1 1 d . . . . .
H49 H 1.056440 0.534306 0.854136 0.049 Uiso 1 1 calc R U . . .
C50 C 0.8913(18) 0.4945(7) 0.8045(6) 0.0411(14) Uani 1 1 d . . . . .
N51 N 0.9214(11) 0.5103(5) 0.7497(5) 0.023(2) Uani 1 1 d . . . . .
C52 C 1.0230(15) 0.5563(6) 0.7414(6) 0.031(3) Uani 1 1 d . . . . .
H52A H 1.077356 0.543857 0.709817 0.038 Uiso 1 1 calc R U . F 1
H52B H 1.086373 0.560803 0.778553 0.038 Uiso 1 1 calc R U . F 1
C53A C 0.9555(17) 0.6154(7) 0.7250(7) 0.045(4) Uani 0.49(3) 1 d . . P G 1
H53A H 0.907944 0.630088 0.757895 0.054 Uiso 0.49(3) 1 calc R U P G 1
H53B H 0.887298 0.610843 0.689395 0.054 Uiso 0.49(3) 1 calc R U P G 1
C54A C 1.079(3) 0.6639(13) 0.7110(14) 0.039(9) Uani 0.49(3) 1 d . . P G 1
H54A H 1.150038 0.665549 0.745195 0.058 Uiso 0.49(3) 1 calc R U P G 1
H54B H 1.038569 0.703349 0.703833 0.058 Uiso 0.49(3) 1 calc R U P G 1
H54C H 1.119346 0.650998 0.675951 0.058 Uiso 0.49(3) 1 calc R U P G 1
C53B C 0.9555(17) 0.6154(7) 0.7250(7) 0.045(4) Uani 0.51(3) 1 d . . P G 2
H53C H 0.907321 0.613638 0.684097 0.054 Uiso 0.51(3) 1 calc R U P G 2
H53D H 1.025663 0.646910 0.726620 0.054 Uiso 0.51(3) 1 calc R U P G 2
C54B C 0.841(4) 0.6308(12) 0.7741(14) 0.042(9) Uani 0.51(3) 1 d . . P G 2
H54D H 0.767803 0.601147 0.769884 0.063 Uiso 0.51(3) 1 calc R U P G 2
H54E H 0.801617 0.670199 0.765668 0.063 Uiso 0.51(3) 1 calc R U P G 2
H54F H 0.888295 0.629838 0.814606 0.063 Uiso 0.51(3) 1 calc R U P G 2
C55A C 0.5039(16) 0.3426(6) 0.6339(7) 0.036(3) Uani 0.54(2) 1 d . . P H 1
H55A H 0.509117 0.345826 0.590866 0.043 Uiso 0.54(2) 1 calc R U P H 1
H55B H 0.411280 0.328216 0.639177 0.043 Uiso 0.54(2) 1 calc R U P H 1
C56A C 0.613(3) 0.2963(12) 0.6616(16) 0.046(6) Uani 0.54(2) 1 d . . P H 1
H56A H 0.607133 0.259794 0.637397 0.056 Uiso 0.54(2) 1 calc R U P H 1
H56B H 0.706141 0.312927 0.662520 0.056 Uiso 0.54(2) 1 calc R U P H 1
C57A C 0.584(4) 0.2823(16) 0.7243(19) 0.062(8) Uani 0.54(2) 1 d . . P H 1
H57A H 0.607199 0.316652 0.749860 0.093 Uiso 0.54(2) 1 calc R U P H 1
H57B H 0.638883 0.248218 0.739495 0.093 Uiso 0.54(2) 1 calc R U P H 1
H57C H 0.486496 0.273006 0.723784 0.093 Uiso 0.54(2) 1 calc R U P H 1
C55B C 0.5039(16) 0.3426(6) 0.6339(7) 0.036(3) Uani 0.46(2) 1 d . . P H 2
H55C H 0.572917 0.334571 0.606829 0.043 Uiso 0.46(2) 1 calc R U P H 2
H55D H 0.411459 0.339335 0.611430 0.043 Uiso 0.46(2) 1 calc R U P H 2
C56B C 0.521(4) 0.2978(14) 0.689(2) 0.046(6) Uani 0.46(2) 1 d . . P H 2
H56C H 0.461537 0.310090 0.718403 0.056 Uiso 0.46(2) 1 calc R U P H 2
H56D H 0.494123 0.257359 0.674955 0.056 Uiso 0.46(2) 1 calc R U P H 2
C57B C 0.670(4) 0.2984(19) 0.716(2) 0.062(8) Uani 0.46(2) 1 d . . P H 2
H57D H 0.728702 0.292491 0.684675 0.093 Uiso 0.46(2) 1 calc R U P H 2
H57E H 0.685554 0.266468 0.745075 0.093 Uiso 0.46(2) 1 calc R U P H 2
H57F H 0.691109 0.336545 0.735302 0.093 Uiso 0.46(2) 1 calc R U P H 2
O61 O 0.5135(13) 0.5055(5) 0.8429(5) 0.049(3) Uani 1 1 d . . . . .
C62 C 0.4433(17) 0.5298(7) 0.8881(7) 0.0418(15) Uani 1 1 d . . . . .
H62A H 0.360996 0.550483 0.870079 0.063 Uiso 1 1 calc R U . . .
H62B H 0.503280 0.557855 0.911838 0.063 Uiso 1 1 calc R U . . .
H62C H 0.417226 0.497944 0.913681 0.063 Uiso 1 1 calc R U . . .
O63 O 0.6459(13) 0.4002(5) 0.8667(5) 0.045(3) Uani 1 1 d . . . . .
C64 C 0.6110(18) 0.3792(8) 0.9221(6) 0.0411(14) Uani 1 1 d . . . . .
H64A H 0.682233 0.352101 0.939996 0.062 Uiso 1 1 calc R U . . .
H64B H 0.523278 0.358217 0.915650 0.062 Uiso 1 1 calc R U . . .
H64C H 0.603405 0.412782 0.948785 0.062 Uiso 1 1 calc R U . . .
P1 P 0.3217(5) 0.16736(19) 0.5829(2) 0.0452(11) Uani 1 1 d . . . . .
F1 F 0.344(2) 0.1972(8) 0.5251(10) 0.155(10) Uani 1 1 d . . . . .
F2 F 0.2897(13) 0.2282(5) 0.6124(9) 0.107(6) Uani 1 1 d . . . . .
F3 F 0.4770(14) 0.1715(9) 0.6054(11) 0.149(9) Uani 1 1 d . . . . .
F4 F 0.1656(12) 0.1592(8) 0.5602(6) 0.091(5) Uani 1 1 d . . . . .
F5 F 0.3514(15) 0.1049(5) 0.5552(5) 0.079(4) Uani 1 1 d . . . . .
F6 F 0.3017(18) 0.1350(5) 0.6425(5) 0.092(5) Uani 1 1 d . . . . .
C201 C 0.695(4) 0.1243(16) 0.543(2) 0.18(2) Uani 1 1 d . . . . .
H20E H 0.625174 0.154044 0.527913 0.217 Uiso 1 1 calc R U . . .
H20F H 0.649502 0.094408 0.565640 0.217 Uiso 1 1 calc R U . . .
Cl21 Cl 0.7549(9) 0.0900(4) 0.4834(5) 0.129(4) Uani 1 1 d . . . . .
Cl22 Cl 0.8214(11) 0.1589(4) 0.5900(5) 0.132(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Rh1 C1 91.9(5) . . ?
C11 Rh1 C2 94.2(5) . . ?
C1 Rh1 C2 37.5(6) . . ?
C11 Rh1 C5B 166.6(6) . . ?
C1 Rh1 C5B 93.7(6) . . ?
C2 Rh1 C5B 83.0(6) . . ?
C11 Rh1 C5A 166.6(6) . . ?
C1 Rh1 C5A 93.7(6) . . ?
C2 Rh1 C5A 83.0(6) . . ?
C11 Rh1 C6B 158.2(6) . . ?
C1 Rh1 C6B 82.3(6) . . ?
C2 Rh1 C6B 93.8(6) . . ?
C5B Rh1 C6B 35.0(6) . . ?
C11 Rh1 C6A 158.2(6) . . ?
C1 Rh1 C6A 82.3(6) . . ?
C2 Rh1 C6A 93.8(6) . . ?
C5A Rh1 C6A 35.0(6) . . ?
C11 Rh1 Cl1 88.6(3) . . ?
C1 Rh1 Cl1 161.5(5) . . ?
C2 Rh1 Cl1 160.8(5) . . ?
C5B Rh1 Cl1 89.9(4) . . ?
C5A Rh1 Cl1 89.9(4) . . ?
C6B Rh1 Cl1 90.5(4) . . ?
C6A Rh1 Cl1 90.5(4) . . ?
C2 C1 C8B 124.6(14) . . ?
C2 C1 C8A 124.6(14) . . ?
C2 C1 Rh1 71.8(10) . . ?
C8B C1 Rh1 111.8(11) . . ?
C8A C1 Rh1 111.8(11) . . ?
C2 C1 H1 117.7 . . ?
C8A C1 H1 117.7 . . ?
Rh1 C1 H1 86.4 . . ?
C1 C2 C3B 125.4(14) . . ?
C1 C2 C3A 125.4(14) . . ?
C1 C2 Rh1 70.7(9) . . ?
C3B C2 Rh1 109.4(11) . . ?
C3A C2 Rh1 109.4(11) . . ?
C1 C2 H2 117.3 . . ?
C3A C2 H2 117.3 . . ?
Rh1 C2 H2 89.9 . . ?
C4A C3A C2 112.3(17) . . ?
C4A C3A H3A1 109.1 . . ?
C2 C3A H3A1 109.1 . . ?
C4A C3A H3A2 109.1 . . ?
C2 C3A H3A2 109.1 . . ?
H3A1 C3A H3A2 107.9 . . ?
C3A C4A C5A 114.4(18) . . ?
C3A C4A H4A1 108.6 . . ?
C5A C4A H4A1 108.6 . . ?
C3A C4A H4A2 108.6 . . ?
C5A C4A H4A2 108.6 . . ?
H4A1 C4A H4A2 107.6 . . ?
C6A C5A C4A 106.3(19) . . ?
C6A C5A Rh1 72.7(9) . . ?
C4A C5A Rh1 106.3(13) . . ?
C6A C5A H5A 126.9 . . ?
C4A C5A H5A 126.9 . . ?
Rh1 C5A H5A 90.8 . . ?
C5A C6A C7A 137.4(18) . . ?
C5A C6A Rh1 72.3(9) . . ?
C7A C6A Rh1 103.5(12) . . ?
C5A C6A H6A 111.3 . . ?
C7A C6A H6A 111.3 . . ?
Rh1 C6A H6A 95.6 . . ?
C8A C7A C6A 112(2) . . ?
C8A C7A H7A1 109.1 . . ?
C6A C7A H7A1 109.1 . . ?
C8A C7A H7A2 109.1 . . ?
C6A C7A H7A2 109.1 . . ?
H7A1 C7A H7A2 107.8 . . ?
C7A C8A C1 116.2(17) . . ?
C7A C8A H8A1 108.2 . . ?
C1 C8A H8A1 108.2 . . ?
C7A C8A H8A2 108.2 . . ?
C1 C8A H8A2 108.2 . . ?
H8A1 C8A H8A2 107.4 . . ?
C2 C3B C4B 118.1(17) . . ?
C2 C3B H3B1 107.8 . . ?
C4B C3B H3B1 107.8 . . ?
C2 C3B H3B2 107.8 . . ?
C4B C3B H3B2 107.8 . . ?
H3B1 C3B H3B2 107.1 . . ?
C5B C4B C3B 105(2) . . ?
C5B C4B H4B1 110.7 . . ?
C3B C4B H4B1 110.7 . . ?
C5B C4B H4B2 110.7 . . ?
C3B C4B H4B2 110.7 . . ?
H4B1 C4B H4B2 108.8 . . ?
C6B C5B C4B 144(2) . . ?
C6B C5B Rh1 72.7(9) . . ?
C4B C5B Rh1 107.2(15) . . ?
C6B C5B H5B 108.2 . . ?
C4B C5B H5B 108.2 . . ?
Rh1 C5B H5B 90.2 . . ?
C5B C6B C7B 105(2) . . ?
C5B C6B Rh1 72.3(9) . . ?
C7B C6B Rh1 114.3(16) . . ?
C5B C6B H6B 127.6 . . ?
C7B C6B H6B 127.6 . . ?
Rh1 C6B H6B 85.0 . . ?
C6B C7B C8B 108(2) . . ?
C6B C7B H7B1 110.2 . . ?
C8B C7B H7B1 110.2 . . ?
C6B C7B H7B2 110.2 . . ?
C8B C7B H7B2 110.2 . . ?
H7B1 C7B H7B2 108.5 . . ?
C1 C8B C7B 111.5(18) . . ?
C1 C8B H8B1 109.3 . . ?
C7B C8B H8B1 109.3 . . ?
C1 C8B H8B2 109.3 . . ?
C7B C8B H8B2 109.3 . . ?
H8B1 C8B H8B2 108.0 . . ?
N12 C11 N15 104.4(10) . . ?
N12 C11 Rh1 126.7(8) . . ?
N15 C11 Rh1 128.2(9) . . ?
C11 N12 C13 111.8(10) . . ?
C11 N12 C31 125.7(9) . . ?
C13 N12 C31 122.4(10) . . ?
C14 C13 N12 106.3(10) . . ?
C14 C13 H13 126.9 . . ?
N12 C13 H13 126.9 . . ?
C13 C14 N15 106.9(10) . . ?
C13 C14 H14 126.6 . . ?
N15 C14 H14 126.6 . . ?
C11 N15 C14 110.5(10) . . ?
C11 N15 C16 126.3(10) . . ?
C14 N15 C16 122.5(10) . . ?
N15 C16 C27 111.7(12) . . ?
N15 C16 C17 107.9(12) . . ?
C27 C16 C17 114.2(16) . . ?
N15 C16 H16 107.6 . . ?
C27 C16 H16 107.6 . . ?
C17 C16 H16 107.6 . . ?
C18 C17 C16 114.1(14) . . ?
C18 C17 H17A 108.7 . . ?
C16 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C16 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C19 C18 C17 114(2) . . ?
C19 C18 H18A 108.9 . . ?
C17 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 C20B 115.9(19) . . ?
C18 C19 C20A 115.9(19) . . ?
C18 C19 H19A 108.3 . . ?
C20A C19 H19A 108.3 . . ?
C18 C19 H19B 108.3 . . ?
C20A C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C21A C20A C19 113(2) . . ?
C21A C20A H20A 109.0 . . ?
C19 C20A H20A 109.0 . . ?
C21A C20A H20B 109.0 . . ?
C19 C20A H20B 109.0 . . ?
H20A C20A H20B 107.8 . . ?
C20A C21A C22A 109(3) . . ?
C20A C21A H21A 109.9 . . ?
C22A C21A H21A 109.9 . . ?
C20A C21A H21B 109.9 . . ?
C22A C21A H21B 109.9 . . ?
H21A C21A H21B 108.3 . . ?
C21A C22A C23A 113(3) . . ?
C21A C22A H22A 109.0 . . ?
C23A C22A H22A 109.0 . . ?
C21A C22A H22B 109.0 . . ?
C23A C22A H22B 109.0 . . ?
H22A C22A H22B 107.8 . . ?
C24A C23A C22A 115(3) . . ?
C24A C23A H23A 108.5 . . ?
C22A C23A H23A 108.5 . . ?
C24A C23A H23B 108.5 . . ?
C22A C23A H23B 108.5 . . ?
H23A C23A H23B 107.5 . . ?
C23A C24A C25A 116(4) . . ?
C23A C24A H24A 108.2 . . ?
C25A C24A H24A 108.2 . . ?
C23A C24A H24B 108.2 . . ?
C25A C24A H24B 108.2 . . ?
H24A C24A H24B 107.4 . . ?
C24A C25A C26A 111(3) . . ?
C24A C25A H25A 109.5 . . ?
C26A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
C26A C25A H25B 109.5 . . ?
H25A C25A H25B 108.1 . . ?
C27 C26A C25A 122.5(18) . . ?
C27 C26A H26A 106.7 . . ?
C25A C26A H26A 106.7 . . ?
C27 C26A H26B 106.7 . . ?
C25A C26A H26B 106.7 . . ?
H26A C26A H26B 106.6 . . ?
C21B C20B C19 118(2) . . ?
C21B C20B H20C 107.8 . . ?
C19 C20B H20C 107.8 . . ?
C21B C20B H20D 107.8 . . ?
C19 C20B H20D 107.8 . . ?
H20C C20B H20D 107.1 . . ?
C20B C21B C22B 116(3) . . ?
C20B C21B H21C 108.2 . . ?
C22B C21B H21C 108.2 . . ?
C20B C21B H21D 108.2 . . ?
C22B C21B H21D 108.2 . . ?
H21C C21B H21D 107.4 . . ?
C23B C22B C21B 113(3) . . ?
C23B C22B H22C 108.9 . . ?
C21B C22B H22C 108.9 . . ?
C23B C22B H22D 108.9 . . ?
C21B C22B H22D 108.9 . . ?
H22C C22B H22D 107.8 . . ?
C24B C23B C22B 119(3) . . ?
C24B C23B H23C 107.6 . . ?
C22B C23B H23C 107.6 . . ?
C24B C23B H23D 107.6 . . ?
C22B C23B H23D 107.6 . . ?
H23C C23B H23D 107.0 . . ?
C23B C24B C25B 112(4) . . ?
C23B C24B H24C 109.2 . . ?
C25B C24B H24C 109.2 . . ?
C23B C24B H24D 109.2 . . ?
C25B C24B H24D 109.2 . . ?
H24C C24B H24D 107.9 . . ?
C24B C25B C26B 123(3) . . ?
C24B C25B H25C 106.7 . . ?
C26B C25B H25C 106.7 . . ?
C24B C25B H25D 106.7 . . ?
C26B C25B H25D 106.7 . . ?
H25C C25B H25D 106.6 . . ?
C27 C26B C25B 107(2) . . ?
C27 C26B H26C 110.2 . . ?
C25B C26B H26C 110.2 . . ?
C27 C26B H26D 110.2 . . ?
C25B C26B H26D 110.2 . . ?
H26C C26B H26D 108.5 . . ?
C26B C27 C16 116.3(17) . . ?
C26A C27 C16 116.3(17) . . ?
C26A C27 H27A 108.2 . . ?
C16 C27 H27A 108.2 . . ?
C26A C27 H27B 108.2 . . ?
C16 C27 H27B 108.2 . . ?
H27A C27 H27B 107.4 . . ?
C32 C31 C36 118.9(10) . . ?
C32 C31 N12 121.5(10) . . ?
C36 C31 N12 119.4(10) . . ?
C33 C32 C31 123.2(11) . . ?
C33 C32 H32 118.4 . . ?
C31 C32 H32 118.4 . . ?
C32 C33 C34 119.8(11) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
N51 C34 C33 122.6(11) . . ?
N51 C34 C35 118.6(11) . . ?
C33 C34 C35 118.7(11) . . ?
C34 C35 C44 120.4(11) . . ?
C34 C35 C36 119.9(11) . . ?
C44 C35 C36 119.7(11) . . ?
N37 C36 C31 123.7(10) . . ?
N37 C36 C35 117.1(10) . . ?
C31 C36 C35 119.2(10) . . ?
C36 N37 C38 118.6(12) . . ?
C36 N37 C55B 119.1(11) . . ?
C38 N37 C55B 119.5(12) . . ?
C36 N37 C55A 119.1(11) . . ?
C38 N37 C55A 119.5(12) . . ?
C39 C38 N37 121.0(16) . . ?
C39 C38 C43 119.2(15) . . ?
N37 C38 C43 119.8(14) . . ?
C40 C39 C38 119.5(18) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C41 C40 C39 121.2(16) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 120.7(15) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
O61 C42 C41 122.7(15) . . ?
O61 C42 C43 116.6(15) . . ?
C41 C42 C43 120.6(18) . . ?
C42 C43 C38 118.0(16) . . ?
C42 C43 C44 125.2(17) . . ?
C38 C43 C44 116.6(13) . . ?
C45 C44 C35 116.7(13) . . ?
C45 C44 C43 126.2(13) . . ?
C35 C44 C43 117.1(12) . . ?
C44 C45 C50 118.3(13) . . ?
C44 C45 C46 123.2(16) . . ?
C50 C45 C46 118.5(15) . . ?
O63 C46 C47 124.6(15) . . ?
O63 C46 C45 113.9(14) . . ?
C47 C46 C45 121.4(17) . . ?
C46 C47 C48 117.6(15) . . ?
C46 C47 H47 121.2 . . ?
C48 C47 H47 121.2 . . ?
C49 C48 C47 123.4(16) . . ?
C49 C48 H48 118.3 . . ?
C47 C48 H48 118.3 . . ?
C48 C49 C50 120.1(18) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
N51 C50 C49 121.4(16) . . ?
N51 C50 C45 120.5(14) . . ?
C49 C50 C45 118.1(14) . . ?
C50 N51 C34 120.1(12) . . ?
C50 N51 C52 122.0(12) . . ?
C34 N51 C52 117.6(11) . . ?
N51 C52 C53B 111.6(12) . . ?
N51 C52 C53A 111.6(12) . . ?
N51 C52 H52A 109.3 . . ?
C53A C52 H52A 109.3 . . ?
N51 C52 H52B 109.3 . . ?
C53A C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C52 C53A C54A 108.2(16) . . ?
C52 C53A H53A 110.1 . . ?
C54A C53A H53A 110.1 . . ?
C52 C53A H53B 110.1 . . ?
C54A C53A H53B 110.1 . . ?
H53A C53A H53B 108.4 . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C52 C53B C54B 108.7(15) . . ?
C52 C53B H53C 109.9 . . ?
C54B C53B H53C 109.9 . . ?
C52 C53B H53D 109.9 . . ?
C54B C53B H53D 109.9 . . ?
H53C C53B H53D 108.3 . . ?
C53B C54B H54D 109.5 . . ?
C53B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C53B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
N37 C55A C56A 112.3(15) . . ?
N37 C55A H55A 109.2 . . ?
C56A C55A H55A 109.2 . . ?
N37 C55A H55B 109.2 . . ?
C56A C55A H55B 109.2 . . ?
H55A C55A H55B 107.9 . . ?
C57A C56A C55A 108(3) . . ?
C57A C56A H56A 110.0 . . ?
C55A C56A H56A 110.0 . . ?
C57A C56A H56B 110.0 . . ?
C55A C56A H56B 110.0 . . ?
H56A C56A H56B 108.4 . . ?
C56A C57A H57A 109.5 . . ?
C56A C57A H57B 109.5 . . ?
H57A C57A H57B 109.5 . . ?
C56A C57A H57C 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
N37 C55B C56B 104.4(16) . . ?
N37 C55B H55C 110.9 . . ?
C56B C55B H55C 110.9 . . ?
N37 C55B H55D 110.9 . . ?
C56B C55B H55D 110.9 . . ?
H55C C55B H55D 108.9 . . ?
C57B C56B C55B 108(3) . . ?
C57B C56B H56C 110.0 . . ?
C55B C56B H56C 110.0 . . ?
C57B C56B H56D 110.0 . . ?
C55B C56B H56D 110.0 . . ?
H56C C56B H56D 108.4 . . ?
C56B C57B H57D 109.5 . . ?
C56B C57B H57E 109.5 . . ?
H57D C57B H57E 109.5 . . ?
C56B C57B H57F 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
C42 O61 C62 120.6(14) . . ?
O61 C62 H62A 109.5 . . ?
O61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C46 O63 C64 117.9(13) . . ?
O63 C64 H64A 109.5 . . ?
O63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
F1 P1 F3 90.8(13) . . ?
F1 P1 F4 90.6(10) . . ?
F3 P1 F4 176.7(10) . . ?
F1 P1 F6 178.2(9) . . ?
F3 P1 F6 88.3(12) . . ?
F4 P1 F6 90.3(8) . . ?
F1 P1 F2 92.3(11) . . ?
F3 P1 F2 92.8(8) . . ?
F4 P1 F2 90.1(9) . . ?
F6 P1 F2 89.2(9) . . ?
F1 P1 F5 89.7(10) . . ?
F3 P1 F5 87.8(8) . . ?
F4 P1 F5 89.3(9) . . ?
F6 P1 F5 88.8(7) . . ?
F2 P1 F5 177.9(9) . . ?
Cl22 C201 Cl21 113.4(18) . . ?
Cl22 C201 H20E 108.9 . . ?
Cl21 C201 H20E 108.9 . . ?
Cl22 C201 H20F 108.9 . . ?
Cl21 C201 H20F 108.9 . . ?
H20E C201 H20F 107.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C11 2.049(11) . ?
Rh1 C1 2.120(17) . ?
Rh1 C2 2.133(15) . ?
Rh1 C5B 2.202(15) . ?
Rh1 C5A 2.202(15) . ?
Rh1 C6B 2.207(14) . ?
Rh1 C6A 2.207(14) . ?
Rh1 Cl1 2.381(3) . ?
C1 C2 1.37(2) . ?
C1 C8B 1.52(2) . ?
C1 C8A 1.52(2) . ?
C1 H1 0.9500 . ?
C2 C3B 1.53(2) . ?
C2 C3A 1.53(2) . ?
C2 H2 0.9500 . ?
C3A C4A 1.44(3) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C5A 1.58(3) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A C6A 1.33(2) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.62(4) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.44(3) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C3B C4B 1.63(4) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B C5B 1.57(4) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B C6B 1.33(2) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.47(4) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.68(4) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
C11 N12 1.342(15) . ?
C11 N15 1.356(14) . ?
N12 C13 1.374(14) . ?
N12 C31 1.420(14) . ?
C13 C14 1.345(17) . ?
C13 H13 0.9500 . ?
C14 N15 1.383(15) . ?
C14 H14 0.9500 . ?
N15 C16 1.450(16) . ?
C16 C27 1.50(2) . ?
C16 C17 1.62(2) . ?
C16 H16 1.0000 . ?
C17 C18 1.49(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.44(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20B 1.61(3) . ?
C19 C20A 1.61(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20A C21A 1.46(3) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A C22A 1.48(4) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.51(5) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.46(5) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.56(6) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C26A 1.72(4) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A C27 1.44(3) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C20B C21B 1.50(3) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B C22B 1.51(4) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.49(5) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.49(5) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.52(6) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.52(4) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27 1.44(3) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C31 C32 1.381(15) . ?
C31 C36 1.393(15) . ?
C32 C33 1.370(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.403(17) . ?
C33 H33 0.9500 . ?
C34 N51 1.389(16) . ?
C34 C35 1.415(16) . ?
C35 C44 1.417(17) . ?
C35 C36 1.439(16) . ?
C36 N37 1.389(14) . ?
N37 C38 1.396(18) . ?
N37 C55B 1.491(17) . ?
N37 C55A 1.491(17) . ?
C38 C39 1.38(2) . ?
C38 C43 1.43(3) . ?
C39 C40 1.38(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.35(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.37(2) . ?
C41 H41 0.9500 . ?
C42 O61 1.35(2) . ?
C42 C43 1.38(2) . ?
C43 C44 1.45(2) . ?
C44 C45 1.41(2) . ?
C45 C50 1.43(3) . ?
C45 C46 1.43(2) . ?
C46 O63 1.36(2) . ?
C46 C47 1.37(2) . ?
C47 C48 1.41(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.34(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.42(2) . ?
C49 H49 0.9500 . ?
C50 N51 1.365(18) . ?
N51 C52 1.471(17) . ?
C52 C53B 1.52(2) . ?
C52 C53A 1.52(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53A C54A 1.70(3) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C53B C54B 1.72(4) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55A C56A 1.57(3) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C56A C57A 1.52(5) . ?
C56A H56A 0.9900 . ?
C56A H56B 0.9900 . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
C55B C56B 1.60(4) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C56B C57B 1.52(5) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C57B H57D 0.9800 . ?
C57B H57E 0.9800 . ?
C57B H57F 0.9800 . ?
O61 C62 1.420(17) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
O63 C64 1.429(16) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
P1 F1 1.519(15) . ?
P1 F3 1.554(14) . ?
P1 F4 1.571(12) . ?
P1 F6 1.574(13) . ?
P1 F2 1.578(13) . ?
P1 F5 1.587(12) . ?
C201 Cl22 1.73(4) . ?
C201 Cl21 1.73(3) . ?
C201 H20E 0.9900 . ?
C201 H20F 0.9900 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8B C1 C2 C3B -4(3) . . . . ?
Rh1 C1 C2 C3B 100.6(16) . . . . ?
C8A C1 C2 C3A -4(3) . . . . ?
Rh1 C1 C2 C3A 100.6(16) . . . . ?
C8B C1 C2 Rh1 -104.3(16) . . . . ?
C8A C1 C2 Rh1 -104.3(16) . . . . ?
C1 C2 C3A C4A -43(3) . . . . ?
Rh1 C2 C3A C4A 37(2) . . . . ?
C2 C3A C4A C5A -43(3) . . . . ?
C3A C4A C5A C6A 103(2) . . . . ?
C3A C4A C5A Rh1 27(3) . . . . ?
C4A C5A C6A C7A -12(3) . . . . ?
Rh1 C5A C6A C7A 91(2) . . . . ?
C4A C5A C6A Rh1 -102.4(14) . . . . ?
C5A C6A C7A C8A -38(3) . . . . ?
Rh1 C6A C7A C8A 40(2) . . . . ?
C6A C7A C8A C1 -32(3) . . . . ?
C2 C1 C8A C7A 88(2) . . . . ?
Rh1 C1 C8A C7A 6(2) . . . . ?
C1 C2 C3B C4B -85(3) . . . . ?
Rh1 C2 C3B C4B -5(2) . . . . ?
C2 C3B C4B C5B 33(3) . . . . ?
C3B C4B C5B C6B 41(4) . . . . ?
C3B C4B C5B Rh1 -43(2) . . . . ?
C4B C5B C6B C7B 16(4) . . . . ?
Rh1 C5B C6B C7B 111.2(17) . . . . ?
C4B C5B C6B Rh1 -96(3) . . . . ?
C5B C6B C7B C8B -104(2) . . . . ?
Rh1 C6B C7B C8B -27(3) . . . . ?
C2 C1 C8B C7B 50(2) . . . . ?
Rh1 C1 C8B C7B -33(2) . . . . ?
C6B C7B C8B C1 39(3) . . . . ?
N15 C11 N12 C13 -1.5(13) . . . . ?
Rh1 C11 N12 C13 169.5(9) . . . . ?
N15 C11 N12 C31 175.5(10) . . . . ?
Rh1 C11 N12 C31 -13.5(17) . . . . ?
C11 N12 C13 C14 1.6(14) . . . . ?
C31 N12 C13 C14 -175.5(11) . . . . ?
N12 C13 C14 N15 -1.0(14) . . . . ?
N12 C11 N15 C14 0.8(13) . . . . ?
Rh1 C11 N15 C14 -170.0(9) . . . . ?
N12 C11 N15 C16 -170.0(12) . . . . ?
Rh1 C11 N15 C16 19.2(19) . . . . ?
C13 C14 N15 C11 0.2(15) . . . . ?
C13 C14 N15 C16 171.3(12) . . . . ?
C11 N15 C16 C27 -127.0(16) . . . . ?
C14 N15 C16 C27 63.2(19) . . . . ?
C11 N15 C16 C17 106.7(15) . . . . ?
C14 N15 C16 C17 -63.1(17) . . . . ?
N15 C16 C17 C18 -168.7(17) . . . . ?
C27 C16 C17 C18 66(2) . . . . ?
C16 C17 C18 C19 76(3) . . . . ?
C17 C18 C19 C20B -168.4(19) . . . . ?
C17 C18 C19 C20A -168.4(19) . . . . ?
C18 C19 C20A C21A 72(3) . . . . ?
C19 C20A C21A C22A 60(4) . . . . ?
C20A C21A C22A C23A -163(3) . . . . ?
C21A C22A C23A C24A 77(5) . . . . ?
C22A C23A C24A C25A 70(5) . . . . ?
C23A C24A C25A C26A -151(3) . . . . ?
C24A C25A C26A C27 77(3) . . . . ?
C18 C19 C20B C21B 45(3) . . . . ?
C19 C20B C21B C22B 76(4) . . . . ?
C20B C21B C22B C23B -142(3) . . . . ?
C21B C22B C23B C24B 71(5) . . . . ?
C22B C23B C24B C25B 66(5) . . . . ?
C23B C24B C25B C26B -171(3) . . . . ?
C24B C25B C26B C27 53(4) . . . . ?
C25B C26B C27 C16 85(3) . . . . ?
C25A C26A C27 C16 50(3) . . . . ?
N15 C16 C27 C26B 90.2(18) . . . . ?
C17 C16 C27 C26B -147.1(16) . . . . ?
N15 C16 C27 C26A 90.2(18) . . . . ?
C17 C16 C27 C26A -147.1(16) . . . . ?
C11 N12 C31 C32 52.2(16) . . . . ?
C13 N12 C31 C32 -131.2(12) . . . . ?
C11 N12 C31 C36 -132.7(12) . . . . ?
C13 N12 C31 C36 44.0(16) . . . . ?
C36 C31 C32 C33 -0.8(17) . . . . ?
N12 C31 C32 C33 174.4(11) . . . . ?
C31 C32 C33 C34 -3.3(18) . . . . ?
C32 C33 C34 N51 -173.5(11) . . . . ?
C32 C33 C34 C35 2.0(18) . . . . ?
N51 C34 C35 C44 -0.1(17) . . . . ?
C33 C34 C35 C44 -175.8(11) . . . . ?
N51 C34 C35 C36 178.7(10) . . . . ?
C33 C34 C35 C36 3.0(17) . . . . ?
C32 C31 C36 N37 -174.4(10) . . . . ?
N12 C31 C36 N37 10.3(16) . . . . ?
C32 C31 C36 C35 5.8(16) . . . . ?
N12 C31 C36 C35 -169.5(10) . . . . ?
C34 C35 C36 N37 173.2(10) . . . . ?
C44 C35 C36 N37 -7.9(15) . . . . ?
C34 C35 C36 C31 -7.0(16) . . . . ?
C44 C35 C36 C31 171.9(10) . . . . ?
C31 C36 N37 C38 -148.5(12) . . . . ?
C35 C36 N37 C38 31.3(16) . . . . ?
C31 C36 N37 C55B 50.2(16) . . . . ?
C35 C36 N37 C55B -130.0(12) . . . . ?
C31 C36 N37 C55A 50.2(16) . . . . ?
C35 C36 N37 C55A -130.0(12) . . . . ?
C36 N37 C38 C39 155.8(13) . . . . ?
C55B N37 C38 C39 -43.0(19) . . . . ?
C55A N37 C38 C39 -43.0(19) . . . . ?
C36 N37 C38 C43 -25.4(19) . . . . ?
C55B N37 C38 C43 135.8(14) . . . . ?
C55A N37 C38 C43 135.8(14) . . . . ?
N37 C38 C39 C40 -174.2(13) . . . . ?
C43 C38 C39 C40 7(2) . . . . ?
C38 C39 C40 C41 -2(2) . . . . ?
C39 C40 C41 C42 0(2) . . . . ?
C40 C41 C42 O61 173.6(14) . . . . ?
C40 C41 C42 C43 -4(2) . . . . ?
O61 C42 C43 C38 -168.6(13) . . . . ?
C41 C42 C43 C38 9(2) . . . . ?
O61 C42 C43 C44 6(2) . . . . ?
C41 C42 C43 C44 -177.0(14) . . . . ?
C39 C38 C43 C42 -10(2) . . . . ?
N37 C38 C43 C42 170.7(13) . . . . ?
C39 C38 C43 C44 174.8(13) . . . . ?
N37 C38 C43 C44 -4(2) . . . . ?
C34 C35 C44 C45 -19.5(17) . . . . ?
C36 C35 C44 C45 161.6(12) . . . . ?
C34 C35 C44 C43 158.0(12) . . . . ?
C36 C35 C44 C43 -20.8(16) . . . . ?
C42 C43 C44 C45 29(2) . . . . ?
C38 C43 C44 C45 -156.2(14) . . . . ?
C42 C43 C44 C35 -147.8(14) . . . . ?
C38 C43 C44 C35 26.5(18) . . . . ?
C35 C44 C45 C50 23.1(19) . . . . ?
C43 C44 C45 C50 -154.1(14) . . . . ?
C35 C44 C45 C46 -154.2(13) . . . . ?
C43 C44 C45 C46 29(2) . . . . ?
C44 C45 C46 O63 10(2) . . . . ?
C50 C45 C46 O63 -167.2(13) . . . . ?
C44 C45 C46 C47 -173.1(14) . . . . ?
C50 C45 C46 C47 10(2) . . . . ?
O63 C46 C47 C48 174.4(14) . . . . ?
C45 C46 C47 C48 -2(2) . . . . ?
C46 C47 C48 C49 -4(2) . . . . ?
C47 C48 C49 C50 1(2) . . . . ?
C48 C49 C50 N51 -175.0(14) . . . . ?
C48 C49 C50 C45 7(2) . . . . ?
C44 C45 C50 N51 -8(2) . . . . ?
C46 C45 C50 N51 169.9(13) . . . . ?
C44 C45 C50 C49 170.8(13) . . . . ?
C46 C45 C50 C49 -12(2) . . . . ?
C49 C50 N51 C34 168.9(13) . . . . ?
C45 C50 N51 C34 -13(2) . . . . ?
C49 C50 N51 C52 -16(2) . . . . ?
C45 C50 N51 C52 162.0(13) . . . . ?
C33 C34 N51 C50 -167.9(13) . . . . ?
C35 C34 N51 C50 16.6(18) . . . . ?
C33 C34 N51 C52 17.2(18) . . . . ?
C35 C34 N51 C52 -158.4(11) . . . . ?
C50 N51 C52 C53B -98.9(15) . . . . ?
C34 N51 C52 C53B 76.0(15) . . . . ?
C50 N51 C52 C53A -98.9(15) . . . . ?
C34 N51 C52 C53A 76.0(15) . . . . ?
N51 C52 C53A C54A -175.5(15) . . . . ?
N51 C52 C53B C54B 49.7(18) . . . . ?
C36 N37 C55A C56A 67(2) . . . . ?
C38 N37 C55A C56A -94(2) . . . . ?
N37 C55A C56A C57A 71(3) . . . . ?
C36 N37 C55B C56B 111.9(18) . . . . ?
C38 N37 C55B C56B -49(2) . . . . ?
N37 C55B C56B C57B -69(3) . . . . ?
C41 C42 O61 C62 4(2) . . . . ?
C43 C42 O61 C62 -179.2(13) . . . . ?
C47 C46 O63 C64 11(2) . . . . ?
C45 C46 O63 C64 -172.8(13) . . . . ?
