#------------------------------------------------------------------------------
#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/68/1546827.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_1546827
loop_
_publ_author_name
'Emerson-King, Jack'
'Knighton, Richard C.'
'Gyton, Matthew R.'
'Chaplin, Adrian B.'
_publ_section_title
;
 Rotaxane synthesis exploiting the M( <scp>i</scp> )/M( <scp>iii</scp> )
 redox couple
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              11645
_journal_page_last               11655
_journal_paper_doi               10.1039/C7DT02648J
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C46 H40 N2 P2 Rh, C32 H12 B F24'
_chemical_formula_sum            'C78 H52 B F24 N2 P2 Rh'
_chemical_formula_weight         1648.87
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-04-03
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-07-19 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 135.530(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.6830(8)
_cell_length_b                   8.80488(10)
_cell_length_c                   22.6553(7)
_cell_measurement_reflns_used    33917
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.9700
_cell_measurement_theta_min      3.2080
_cell_volume                     3589.0(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00 113.00   1.00   10.00    --   23.48   0.00 150.00  179
  2  ω    -25.00  65.00   1.00   10.00    --   23.48 -99.00 -30.00   90
  3  ω   -114.00 -57.00   1.00   10.00    --  -24.42-178.00 120.00   57
  4  ω     -3.00  99.00   1.00   10.00    --   23.48  38.00 -60.00  102
  5  ω     -6.00  97.00   1.00   10.00    --   23.48  57.00-180.00  103
  6  ω     -6.00  97.00   1.00   10.00    --   23.48  57.00  30.00  103
  7  ω     32.00 112.00   1.00   10.00    --   23.48-178.00 120.00   80
  8  ω    -25.00  65.00   1.00   10.00    --   23.48 -99.00 150.00   90
  9  ω   -113.00 -53.00   1.00   10.00    --  -24.42 178.00   0.00   60
 10  ω   -103.00   1.00   1.00   10.00    --  -24.42 -77.00-150.00  104
 11  ω   -103.00   9.00   1.00   10.00    --  -24.42 -77.00  60.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction: Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0378628154
_diffrn_orient_matrix_UB_12      0.0191612182
_diffrn_orient_matrix_UB_13      -0.0261071807
_diffrn_orient_matrix_UB_21      -0.0009877321
_diffrn_orient_matrix_UB_22      0.0356693114
_diffrn_orient_matrix_UB_23      -0.0288617104
_diffrn_orient_matrix_UB_31      -0.0109245846
_diffrn_orient_matrix_UB_32      -0.0696440570
_diffrn_orient_matrix_UB_33      -0.0219671991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43947
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.102
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         3.013
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1660
_exptl_crystal_recrystallization_method
'Crystals grown from CH2Cl2-pentane at 293 K'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 3570 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.028(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         7934
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0417P)²+2.1840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0675
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7779
_reflns_number_total             7934
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02648j2.cif
_cod_data_source_block           0215abc16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

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

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        3589.0(3)
_cod_database_code               1546827
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All Rh(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C33(H33), C34(H34), C35(H35), C36(H36),
 C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46),
  C47(H47), C48(H48), C49(H49), C202(H202), C204(H204), C206(H206), C210(H210),
 C212(H212), C214(H214)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.126
_oxdiff_exptl_absorpt_empirical_full_min 0.915
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Rh1 Rh 0.5000 0.20168(2) 0.5000 0.02030(7) Uani 1 2 d S T P
H1A H 0.4465(18) 0.065(4) 0.444(2) 0.024 Uiso 1 1 d R . .
P31 P 0.46654(3) 0.18804(9) 0.57131(4) 0.02055(14) Uani 1 1 d . . .
N2 N 0.57090(13) 0.3942(3) 0.57368(14) 0.0227(4) Uani 1 1 d . . .
C3 C 0.64260(16) 0.3858(4) 0.64890(18) 0.0308(6) Uani 1 1 d . . .
H3 H 0.6654 0.2889 0.6705 0.037 Uiso 1 1 calc R . .
C4 C 0.68379(18) 0.5136(4) 0.6953(2) 0.0394(7) Uani 1 1 d . . .
H4 H 0.7343 0.5048 0.7478 0.047 Uiso 1 1 calc R . .
C5 C 0.6504(2) 0.6550(4) 0.6643(2) 0.0425(8) Uani 1 1 d . . .
H5 H 0.6776 0.7444 0.6956 0.051 Uiso 1 1 calc R . .
C6 C 0.57721(18) 0.6644(3) 0.5873(2) 0.0342(7) Uani 1 1 d . . .
H6 H 0.5531 0.7602 0.5652 0.041 Uiso 1 1 calc R . .
C7 C 0.53912(15) 0.5313(3) 0.54235(17) 0.0243(5) Uani 1 1 d . . .
C32 C 0.52679(15) 0.0865(3) 0.67168(17) 0.0235(5) Uani 1 1 d . . .
C33 C 0.59322(16) 0.0199(4) 0.70739(19) 0.0315(6) Uani 1 1 d . . .
H33 H 0.6073 0.0228 0.6784 0.038 Uiso 1 1 calc R . .
C34 C 0.63889(18) -0.0511(4) 0.7855(2) 0.0401(7) Uani 1 1 d . . .
H34 H 0.6840 -0.0970 0.8095 0.048 Uiso 1 1 calc R . .
C35 C 0.61936(19) -0.0555(4) 0.82826(19) 0.0400(7) Uani 1 1 d . . .
H35 H 0.6510 -0.1043 0.8816 0.048 Uiso 1 1 calc R . .
C36 C 0.55401(19) 0.0106(4) 0.79402(19) 0.0378(7) Uani 1 1 d . . .
H36 H 0.5405 0.0072 0.8236 0.045 Uiso 1 1 calc R . .
C37 C 0.50806(17) 0.0821(4) 0.71650(18) 0.0315(6) Uani 1 1 d . . .
H37 H 0.4634 0.1285 0.6934 0.038 Uiso 1 1 calc R . .
C38 C 0.37367(15) 0.1107(3) 0.51102(17) 0.0252(5) Uani 1 1 d . . .
C39 C 0.34551(16) -0.0046(3) 0.45256(19) 0.0313(6) Uani 1 1 d . . .
H39 H 0.3741 -0.0412 0.4434 0.038 Uiso 1 1 calc R . .
C40 C 0.27580(19) -0.0665(4) 0.4075(2) 0.0405(8) Uani 1 1 d . . .
H40 H 0.2574 -0.1461 0.3683 0.049 Uiso 1 1 calc R . .
C41 C 0.23310(17) -0.0132(5) 0.4193(2) 0.0433(8) Uani 1 1 d . . .
H41 H 0.1852 -0.0545 0.3877 0.052 Uiso 1 1 calc R . .
C42 C 0.26100(18) 0.1018(5) 0.4780(2) 0.0436(8) Uani 1 1 d . . .
H42 H 0.2322 0.1384 0.4868 0.052 Uiso 1 1 calc R . .
C43 C 0.33053(17) 0.1624(4) 0.5233(2) 0.0360(7) Uani 1 1 d . . .
H43 H 0.3492 0.2403 0.5634 0.043 Uiso 1 1 calc R . .
C44 C 0.46519(15) 0.3774(3) 0.60268(18) 0.0237(5) Uani 1 1 d . . .
C45 C 0.52635(17) 0.4333(3) 0.68317(19) 0.0298(6) Uani 1 1 d . . .
H45 H 0.5671 0.3682 0.7246 0.036 Uiso 1 1 calc R . .
C46 C 0.5279(2) 0.5839(4) 0.7030(2) 0.0372(7) Uani 1 1 d . . .
H46 H 0.5700 0.6213 0.7578 0.045 Uiso 1 1 calc R . .
C47 C 0.4694(2) 0.6785(3) 0.6445(2) 0.0402(8) Uani 1 1 d . . .
H47 H 0.4707 0.7809 0.6587 0.048 Uiso 1 1 calc R . .
C48 C 0.40830(19) 0.6250(4) 0.5644(2) 0.0373(7) Uani 1 1 d . . .
H48 H 0.3677 0.6910 0.5237 0.045 Uiso 1 1 calc R . .
C49 C 0.40593(16) 0.4755(3) 0.5431(2) 0.0290(6) Uani 1 1 d . . .
H49 H 0.3639 0.4398 0.4879 0.035 Uiso 1 1 calc R . .
F1 F 0.28473(12) 0.5946(4) 0.14238(14) 0.0677(8) Uani 1 1 d . . .
F2 F 0.22936(12) 0.4288(3) 0.04511(16) 0.0572(6) Uani 1 1 d . . .
F3 F 0.25923(13) 0.6409(3) 0.03185(18) 0.0674(7) Uani 1 1 d . . .
F4 F 0.01075(17) 1.0684(3) -0.09263(18) 0.0652(7) Uani 1 1 d . . .
F5 F -0.02697(19) 0.9379(3) -0.19559(16) 0.0877(10) Uani 1 1 d . . .
F6 F 0.07959(19) 1.0405(3) -0.1128(2) 0.0903(11) Uani 1 1 d . . .
F7 F 0.13190(17) 0.3731(4) 0.33784(17) 0.0723(8) Uani 1 1 d . . .
F8 F 0.14113(15) 0.5926(3) 0.30835(14) 0.0623(7) Uani 1 1 d . . .
F9 F 0.23341(13) 0.4382(5) 0.38152(14) 0.0853(11) Uani 1 1 d . . .
F10 F 0.24781(11) 0.0402(3) 0.24033(13) 0.0513(5) Uani 1 1 d . . .
F11 F 0.14641(17) -0.0692(3) 0.1709(3) 0.1252(18) Uani 1 1 d . . .
F12 F 0.1688(2) 0.0387(4) 0.10778(18) 0.1235(18) Uani 1 1 d . . .
C201 C 0.05119(15) 0.6176(3) -0.00398(17) 0.0242(5) Uani 1 1 d . . .
C202 C 0.11970(15) 0.5652(3) 0.03052(17) 0.0270(6) Uani 1 1 d . . .
H202 H 0.1399 0.4747 0.0631 0.032 Uiso 1 1 calc R . .
C203 C 0.15942(16) 0.6415(4) 0.01870(19) 0.0295(6) Uani 1 1 d . . .
C204 C 0.13273(18) 0.7728(4) -0.0276(2) 0.0325(6) Uani 1 1 d . . .
H204 H 0.1596 0.8242 -0.0359 0.039 Uiso 1 1 calc R . .
C205 C 0.06524(18) 0.8285(3) -0.06193(19) 0.0312(6) Uani 1 1 d . . .
C206 C 0.02577(17) 0.7535(3) -0.04963(18) 0.0279(6) Uani 1 1 d . . .
H206 H -0.0197 0.7958 -0.0729 0.033 Uiso 1 1 calc R . .
C207 C 0.23269(17) 0.5757(4) 0.0592(2) 0.0384(7) Uani 1 1 d . . .
C208 C 0.0330(2) 0.9691(4) -0.1147(2) 0.0443(8) Uani 1 1 d . . .
C209 C 0.05681(14) 0.4107(3) 0.08590(16) 0.0239(5) Uani 1 1 d . . .
C210 C 0.08201(14) 0.4620(3) 0.16124(17) 0.0254(5) Uani 1 1 d . . .
H210 H 0.0615 0.5526 0.1605 0.030 Uiso 1 1 calc R . .
C211 C 0.13621(15) 0.3850(4) 0.23731(17) 0.0281(6) Uani 1 1 d . . .
C212 C 0.16706(16) 0.2507(3) 0.24107(18) 0.0313(6) Uani 1 1 d . . .
H212 H 0.2035 0.1968 0.2925 0.038 Uiso 1 1 calc R . .
C213 C 0.14289(13) 0.1989(5) 0.16747(16) 0.0315(5) Uani 1 1 d . . .
C214 C 0.08806(15) 0.2745(3) 0.09105(17) 0.0278(6) Uani 1 1 d . . .
H214 H 0.0715 0.2326 0.0413 0.033 Uiso 1 1 calc R . .
C215 C 0.16133(17) 0.4469(4) 0.31561(19) 0.0376(7) Uani 1 1 d . . .
C216 C 0.1758(2) 0.0540(4) 0.1703(2) 0.0455(9) Uani 1 1 d . . .
B200 B 0.0000 0.5146(5) 0.0000 0.0244(8) Uani 1 2 d S T P
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'
B B 0.0013 0.0007 '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'
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
P31 Rh1 H1A 88.5(12) . .
P31 Rh1 H1A 86.9(12) 2_656 .
P31 Rh1 P31 174.05(4) . 2_656
N2 Rh1 H1A 178.3(14) . .
N2 Rh1 H1A 102.1(12) 2_656 .
N2 Rh1 P31 92.99(6) 2_656 .
N2 Rh1 P31 91.69(6) 2_656 2_656
N2 Rh1 P31 92.99(6) . 2_656
N2 Rh1 P31 91.69(6) . .
N2 Rh1 N2 76.15(12) . 2_656
C32 P31 Rh1 119.20(9) . .
C32 P31 C38 103.95(12) . .
C38 P31 Rh1 115.65(9) . .
C44 P31 Rh1 110.19(9) . .
C44 P31 C32 101.36(12) . .
C44 P31 C38 104.68(13) . .
C3 N2 Rh1 124.9(2) . .
C7 N2 Rh1 116.06(18) . .
C7 N2 C3 119.0(3) . .
N2 C3 H3 119.0 . .
N2 C3 C4 122.0(3) . .
C4 C3 H3 119.0 . .
C3 C4 H4 120.5 . .
C3 C4 C5 119.1(3) . .
C5 C4 H4 120.5 . .
C4 C5 H5 120.4 . .
C6 C5 C4 119.1(3) . .
C6 C5 H5 120.4 . .
C5 C6 H6 120.5 . .
C5 C6 C7 119.0(3) . .
C7 C6 H6 120.5 . .
N2 C7 C6 121.7(3) . .
N2 C7 C7 115.72(15) . 2_656
C6 C7 C7 122.61(18) . 2_656
C33 C32 P31 121.8(2) . .
C33 C32 C37 118.6(3) . .
C37 C32 P31 119.5(2) . .
C32 C33 H33 120.0 . .
C34 C33 C32 120.0(3) . .
C34 C33 H33 120.0 . .
C33 C34 H34 119.7 . .
C35 C34 C33 120.6(3) . .
C35 C34 H34 119.7 . .
C34 C35 H35 119.9 . .
C34 C35 C36 120.2(3) . .
C36 C35 H35 119.9 . .
C35 C36 H36 120.0 . .
C35 C36 C37 120.0(3) . .
C37 C36 H36 120.0 . .
C32 C37 H37 119.7 . .
C36 C37 C32 120.7(3) . .
C36 C37 H37 119.7 . .
C39 C38 P31 119.7(2) . .
C39 C38 C43 118.7(3) . .
C43 C38 P31 121.6(2) . .
C38 C39 H39 119.8 . .
C40 C39 C38 120.4(3) . .
C40 C39 H39 119.8 . .
C39 C40 H40 119.7 . .
C41 C40 C39 120.5(3) . .
C41 C40 H40 119.7 . .
C40 C41 H41 120.3 . .
C40 C41 C42 119.4(3) . .
C42 C41 H41 120.3 . .
C41 C42 H42 120.0 . .
C43 C42 C41 120.1(3) . .
C43 C42 H42 120.0 . .
C38 C43 H43 119.6 . .
C42 C43 C38 120.9(3) . .
C42 C43 H43 119.6 . .
C45 C44 P31 121.0(2) . .
C45 C44 C49 118.6(3) . .
C49 C44 P31 120.0(2) . .
C44 C45 H45 119.8 . .
C46 C45 C44 120.3(3) . .
C46 C45 H45 119.8 . .
C45 C46 H46 119.7 . .
C47 C46 C45 120.6(3) . .
C47 C46 H46 119.7 . .
C46 C47 H47 120.0 . .
C46 C47 C48 119.9(3) . .
C48 C47 H47 120.0 . .
C47 C48 H48 119.8 . .
C47 C48 C49 120.4(3) . .
C49 C48 H48 119.8 . .
C44 C49 H49 119.9 . .
C48 C49 C44 120.2(3) . .
C48 C49 H49 119.9 . .
C202 C201 C206 115.6(3) . .
C202 C201 B200 121.4(2) . .
C206 C201 B200 122.6(2) . .
C201 C202 H202 118.9 . .
C203 C202 C201 122.2(3) . .
C203 C202 H202 118.9 . .
C202 C203 C207 117.7(3) . .
C204 C203 C202 121.1(3) . .
C204 C203 C207 121.2(3) . .
C203 C204 H204 121.0 . .
C203 C204 C205 118.0(3) . .
C205 C204 H204 121.0 . .
C204 C205 C206 121.1(3) . .
C204 C205 C208 119.9(3) . .
C206 C205 C208 119.0(3) . .
C201 C206 H206 119.0 . .
C205 C206 C201 122.0(3) . .
C205 C206 H206 119.0 . .
F1 C207 F3 105.9(3) . .
F1 C207 C203 111.8(3) . .
F2 C207 F1 106.9(3) . .
F2 C207 F3 106.0(3) . .
F2 C207 C203 113.2(3) . .
F3 C207 C203 112.5(3) . .
F4 C208 F5 105.6(3) . .
F4 C208 F6 107.3(3) . .
F4 C208 C205 112.8(3) . .
F5 C208 C205 111.5(3) . .
F6 C208 F5 105.8(3) . .
F6 C208 C205 113.3(3) . .
C210 C209 C214 115.9(2) . .
C210 C209 B200 120.8(3) . .
C214 C209 B200 123.2(2) . .
C209 C210 H210 118.8 . .
C211 C210 C209 122.3(3) . .
C211 C210 H210 118.8 . .
C210 C211 C215 119.7(3) . .
C212 C211 C210 120.8(3) . .
C212 C211 C215 119.6(3) . .
C211 C212 H212 121.2 . .
C213 C212 C211 117.5(3) . .
C213 C212 H212 121.2 . .
C212 C213 C214 121.9(3) . .
C212 C213 C216 118.4(3) . .
C214 C213 C216 119.7(3) . .
C209 C214 H214 119.2 . .
C213 C214 C209 121.5(3) . .
C213 C214 H214 119.2 . .
F7 C215 F8 103.6(3) . .
F7 C215 C211 112.9(3) . .
F8 C215 C211 113.6(3) . .
F9 C215 F7 105.1(3) . .
F9 C215 F8 107.6(3) . .
F9 C215 C211 113.2(3) . .
F10 C216 F11 103.3(3) . .
F10 C216 C213 112.9(3) . .
F11 C216 C213 112.7(3) . .
F12 C216 F10 106.6(4) . .
F12 C216 F11 106.8(4) . .
F12 C216 C213 113.8(3) . .
C201 B200 C201 113.4(3) . 2
C209 B200 C201 107.57(13) . .
C209 B200 C201 108.04(13) 2 .
C209 B200 C201 107.57(13) 2 2
C209 B200 C201 108.04(13) . 2
C209 B200 C209 112.4(3) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 H1A 1.57(3) .
Rh1 P31 2.3119(6) .
Rh1 P31 2.3120(6) 2_656
Rh1 N2 2.154(2) .
Rh1 N2 2.154(2) 2_656
P31 C32 1.828(3) .
P31 C38 1.836(3) .
P31 C44 1.822(3) .
N2 C3 1.350(4) .
N2 C7 1.341(4) .
C3 H3 0.9500 .
C3 C4 1.380(5) .
C4 H4 0.9500 .
C4 C5 1.385(5) .
C5 H5 0.9500 .
C5 C6 1.380(5) .
C6 H6 0.9500 .
C6 C7 1.395(4) .
C7 C7 1.489(5) 2_656
C32 C33 1.393(4) .
C32 C37 1.400(4) .
C33 H33 0.9500 .
C33 C34 1.392(4) .
C34 H34 0.9500 .
C34 C35 1.372(5) .
C35 H35 0.9500 .
C35 C36 1.378(5) .
C36 H36 0.9500 .
C36 C37 1.384(4) .
C37 H37 0.9500 .
C38 C39 1.393(4) .
C38 C43 1.398(4) .
C39 H39 0.9500 .
C39 C40 1.392(4) .
C40 H40 0.9500 .
C40 C41 1.384(5) .
C41 H41 0.9500 .
C41 C42 1.395(6) .
C42 H42 0.9500 .
C42 C43 1.383(4) .
C43 H43 0.9500 .
C44 C45 1.395(4) .
C44 C49 1.397(4) .
C45 H45 0.9500 .
C45 C46 1.392(4) .
C46 H46 0.9500 .
C46 C47 1.366(5) .
C47 H47 0.9500 .
C47 C48 1.383(5) .
C48 H48 0.9500 .
C48 C49 1.388(4) .
C49 H49 0.9500 .
F1 C207 1.331(4) .
F2 C207 1.320(4) .
F3 C207 1.334(4) .
F4 C208 1.322(4) .
F5 C208 1.333(5) .
F6 C208 1.326(4) .
F7 C215 1.338(4) .
F8 C215 1.350(4) .
F9 C215 1.310(4) .
F10 C216 1.328(4) .
F11 C216 1.329(5) .
F12 C216 1.300(5) .
C201 C202 1.399(4) .
C201 C206 1.401(4) .
C201 B200 1.652(4) .
C202 H202 0.9500 .
C202 C203 1.398(4) .
C203 C204 1.371(5) .
C203 C207 1.501(4) .
C204 H204 0.9500 .
C204 C205 1.387(5) .
C205 C206 1.395(4) .
C205 C208 1.495(5) .
C206 H206 0.9500 .
C209 C210 1.400(4) .
C209 C214 1.401(4) .
C209 B200 1.643(4) .
C210 H210 0.9500 .
C210 C211 1.394(4) .
C211 C212 1.392(4) .
C211 C215 1.492(4) .
C212 H212 0.9500 .
C212 C213 1.377(4) .
C213 C214 1.394(4) .
C213 C216 1.507(5) .
C214 H214 0.9500 .
B200 C201 1.652(4) 2
B200 C209 1.643(4) 2
