#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/32/4123243.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_4123243
loop_
_publ_author_name
'Pike, Sebastian D.'
'Chadwick, F. Mark'
'Rees, Nicholas H.'
'Scott, Mark P.'
'Weller, Andrew S.'
'Krämer, Tobias'
'Macgregor, Stuart A.'
_publ_section_title
;
 Solid-State Synthesis and Characterization of σ-Alkane Complexes,
 [Rh(L2)(η(2),η(2)-C7H12)][BAr(F)4] (L2 = Bidentate Chelating
 Phosphine).
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              820
_journal_page_last               833
_journal_paper_doi               10.1021/ja510437p
_journal_volume                  137
_journal_year                    2015
_chemical_compound_source        'S10, CRL, Uni Oxford'
_chemical_formula_moiety         'C54 H54 B1 F24 P2 Rh1'
_chemical_formula_sum            'C54 H54 B F24 P2 Rh'
_chemical_formula_weight         1334.64
_chemical_melting_point          ?
_chemical_name_systematic        '[Rh(dippp)NBD][BArF4]'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2014-06-23
_audit_creation_method           CRYSTALS_ver_14.43
_cell_angle_alpha                90
_cell_angle_beta                 90.957(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   17.8334(5)
_cell_length_b                   17.5483(4)
_cell_length_c                   55.0406(15)
_cell_measurement_reflns_used    10371
_cell_measurement_temperature    150
_cell_measurement_theta_max      76
_cell_measurement_theta_min      4
_cell_volume                     17222.3(8)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.233
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17822
_diffrn_reflns_theta_full        74.249
_diffrn_reflns_theta_max         76.545
_diffrn_reflns_theta_min         3.534
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.968
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8088
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.35
_refine_diff_density_min         -1.81
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9834
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1422
_refine_ls_number_reflns         12965
_refine_ls_number_restraints     2334
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.1033
_refine_ls_shift/su_max          0.0353889
_refine_ls_shift/su_mean         0.0006512
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.15P)² +*****P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2996
_refine_ls_wR_factor_gt          0.2789
_refine_ls_wR_factor_ref         0.2993
_reflns_limit_h_max              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              68
_reflns_limit_l_min              0
_reflns_number_gt                8547
_reflns_number_total             17822
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.44
_oxford_diffrn_Wilson_scale      7.52
_oxford_refine_ls_r_factor_ref   0.1345
_oxford_refine_ls_scale          0.4220(11)
_oxford_reflns_number_all        12967
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 058SDP13
_cod_data_source_file            ja510437p_si_001.cif
_cod_data_source_block           '[4-NBD][BArF4]'
_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.

'_atom_sites_solution_primary'
value 'Other' changed to 'other' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4123238--4123246.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C54 H54 B1 F24 P2 Rh1'
_cod_database_code               4123243
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instructions_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   1,X'S) H   (  11,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) H   ( 102,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) H   ( 153,X'S) 
RIDE C   (  16,X'S) H   ( 163,X'S) H   ( 162,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 183,X'S) H   ( 182,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 192,X'S) H   ( 193,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 213,X'S) H   ( 212,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) H   ( 223,X'S) 
RIDE C   ( 101,X'S) H   (1011,X'S) 
RIDE C   ( 102,X'S) H   (1021,X'S) 
RIDE C   ( 103,X'S) H   (1031,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) 
RIDE C   ( 107,X'S) H   (1071,X'S) 
RIDE C   ( 108,X'S) H   (1081,X'S) H   (1082,X'S) H   (1083,X'S) 
RIDE C   ( 109,X'S) H   (1093,X'S) H   (1092,X'S) H   (1091,X'S) 
RIDE C   ( 110,X'S) H   (1101,X'S) 
RIDE C   ( 111,X'S) H   (1111,X'S) H   (1112,X'S) H   (1113,X'S) 
RIDE C   ( 112,X'S) H   (1123,X'S) H   (1122,X'S) H   (1121,X'S) 
RIDE C   ( 202,X'S) H   (2021,X'S) 
RIDE C   ( 204,X'S) H   (2041,X'S) 
RIDE C   ( 206,X'S) H   (2061,X'S) 
RIDE C   ( 210,X'S) H   (2101,X'S) 
RIDE C   ( 212,X'S) H   (2121,X'S) 
RIDE C   ( 214,X'S) H   (2141,X'S) 
RIDE C   ( 218,X'S) H   (2181,X'S) 
RIDE C   ( 220,X'S) H   (2201,X'S) 
RIDE C   ( 222,X'S) H   (2221,X'S) 
RIDE C   ( 226,X'S) H   (2261,X'S) 
RIDE C   ( 228,X'S) H   (2281,X'S) 
RIDE C   ( 230,X'S) H   (2301,X'S) 
RIDE C   ( 302,X'S) H   (3021,X'S) 
RIDE C   ( 304,X'S) H   (3041,X'S) 
RIDE C   ( 306,X'S) H   (3061,X'S) 
RIDE C   ( 309,X'S) H   (3091,X'S) 
RIDE C   ( 311,X'S) H   (3111,X'S) 
RIDE C   ( 313,X'S) H   (3131,X'S) 
RIDE C   (  80,X'S) H   ( 801,X'S) H   ( 802,X'S) 
RIDE C   (  81,X'S) H   ( 811,X'S) H   ( 812,X'S) 
RIDE C   (  90,X'S) H   ( 901,X'S) H   ( 902,X'S) 
RIDE C   (  91,X'S) H   ( 912,X'S) H   ( 913,X'S) 
RIDE C   (  70,X'S) H   ( 701,X'S) H   ( 702,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) H   ( 712,X'S) 
RIDE C   ( 411,X'S) H   (4111,X'S) 
RIDE C   ( 410,X'S) H   (4101,X'S) 
RIDE C   ( 430,X'S) H   (4301,X'S) H   (4302,X'S) H   (4303,X'S) 
RIDE C   ( 431,X'S) H   (4311,X'S) H   (4312,X'S) H   (4313,X'S) 
RIDE C   ( 420,X'S) H   (4203,X'S) H   (4202,X'S) H   (4201,X'S) 
RIDE C   ( 421,X'S) H   (4211,X'S) H   (4212,X'S) H   (4213,X'S) 
RIDE C   (1050,X'S) H   (1051,X'S) H   (1052,X'S) 
RIDE C   (1051,X'S) H   (1053,X'S) H   (1054,X'S) 
END                                                                             
;
_iucr_refine_instructions_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
SAME C(219) C(223) F(130) F(141) F(151) AND 
CONT C(219) C(223) F(141) F(151) F(130) AND 
CONT C(219) C(223) F(151) F(130) F(141) AND 
CONT C(219) C(223) F(131) F(140) F(150) AND 
CONT C(219) C(223) F(140) F(150) F(131) AND 
CONT C(219) C(223) F(150) F(131) F(140) 
DELU 0.015 C(219) C(223) F(130) F(141) F(151) AND 
CONT C(219) C(223) F(141) F(151) F(130) AND 
CONT C(219) C(223) F(151) F(130) F(141) AND 
CONT C(219) C(223) F(131) F(140) F(150) AND 
CONT C(219) C(223) F(140) F(150) F(131) AND 
CONT C(219) C(223) F(150) F(131) F(140) 
SIMU 0.015 C(219) C(223) F(130) F(141) F(151) AND 
CONT C(219) C(223) F(141) F(151) F(130) AND 
CONT C(219) C(223) F(151) F(130) F(141) AND 
CONT C(219) C(223) F(131) F(140) F(150) AND 
CONT C(219) C(223) F(140) F(150) F(131) AND 
CONT C(219) C(223) F(150) F(131) F(140) 
SAME C(205) C(208) F(40) F(50) F(61) AND 
CONT C(205) C(208) F(50) F(61) F(40) AND 
CONT C(205) C(208) F(61) F(40) F(50) AND 
CONT C(205) C(208) F(41) F(51) F(60) AND 
CONT C(205) C(208) F(51) F(60) F(41) AND 
CONT C(205) C(208) F(60) F(41) F(51) 
DELU 0.015 C(205) C(208) F(40) F(50) F(61) AND 
CONT C(205) C(208) F(50) F(61) F(40) AND 
CONT C(205) C(208) F(61) F(40) F(50) AND 
CONT C(205) C(208) F(41) F(51) F(60) AND 
CONT C(205) C(208) F(51) F(60) F(41) AND 
CONT C(205) C(208) F(60) F(41) F(51) 
SIMU 0.015 C(205) C(208) F(40) F(50) F(61) AND 
CONT C(205) C(208) F(50) F(61) F(40) AND 
CONT C(205) C(208) F(61) F(40) F(50) AND 
CONT C(205) C(208) F(41) F(51) F(60) AND 
CONT C(205) C(208) F(51) F(60) F(41) AND 
CONT C(205) C(208) F(60) F(41) F(51) 
SAME C(227) C(231) F(190) F(201) F(211) AND 
CONT C(227) C(231) F(201) F(211) F(190) AND 
CONT C(227) C(231) F(211) F(190) F(201) AND 
CONT C(227) C(231) F(191) F(200) F(210) AND 
CONT C(227) C(231) F(200) F(210) F(191) AND 
CONT C(227) C(231) F(210) F(191) F(200) 
DELU 0.015 C(227) C(231) F(190) F(201) F(211) AND 
CONT C(227) C(231) F(201) F(211) F(190) AND 
CONT C(227) C(231) F(211) F(190) F(201) AND 
CONT C(227) C(231) F(191) F(200) F(210) AND 
CONT C(227) C(231) F(200) F(210) F(191) AND 
CONT C(227) C(231) F(210) F(191) F(200) 
SIMU 0.015 C(227) C(231) F(190) F(201) F(211) AND 
CONT C(227) C(231) F(201) F(211) F(190) AND 
CONT C(227) C(231) F(211) F(190) F(201) AND 
CONT C(227) C(231) F(191) F(200) F(210) AND 
CONT C(227) C(231) F(200) F(210) F(191) AND 
CONT C(227) C(231) F(210) F(191) F(200) 
SAME C(213) C(216) F(101) F(111) F(120) AND 
CONT C(213) C(216) F(111) F(120) F(101) AND 
CONT C(213) C(216) F(120) F(101) F(111) AND 
CONT C(213) C(216) F(100) F(110) F(121) AND 
CONT C(213) C(216) F(110) F(121) F(100) AND 
CONT C(213) C(216) F(121) F(100) F(110) 
DELU 0.015 C(213) C(216) F(101) F(111) F(120) AND 
CONT C(213) C(216) F(111) F(120) F(101) AND 
CONT C(213) C(216) F(120) F(101) F(111) AND 
CONT C(213) C(216) F(100) F(110) F(121) AND 
CONT C(213) C(216) F(110) F(121) F(100) AND 
CONT C(213) C(216) F(121) F(100) F(110) 
SIMU 0.015 C(213) C(216) F(101) F(111) F(120) AND 
CONT C(213) C(216) F(111) F(120) F(101) AND 
CONT C(213) C(216) F(120) F(101) F(111) AND 
CONT C(213) C(216) F(100) F(110) F(121) AND 
CONT C(213) C(216) F(110) F(121) F(100) AND 
CONT C(213) C(216) F(121) F(100) F(110) 
SAME C(305) C(308) F(280) F(291) F(301) AND 
CONT C(305) C(308) F(291) F(301) F(280) AND 
CONT C(305) C(308) F(301) F(280) F(291) AND 
CONT C(305) C(308) F(281) F(290) F(300) AND 
CONT C(305) C(308) F(290) F(300) F(281) AND 
CONT C(305) C(308) F(300) F(281) F(290) 
DELU 0.02 C(305) C(308) F(280) F(291) F(301) AND 
CONT C(305) C(308) F(291) F(301) F(280) AND 
CONT C(305) C(308) F(301) F(280) F(291) AND 
CONT C(305) C(308) F(281) F(290) F(300) AND 
CONT C(305) C(308) F(290) F(300) F(281) AND 
CONT C(305) C(308) F(300) F(281) F(290) 
SIMU 0.02 C(305) C(308) F(280) F(291) F(301) AND 
CONT C(305) C(308) F(291) F(301) F(280) AND 
CONT C(305) C(308) F(301) F(280) F(291) AND 
CONT C(305) C(308) F(281) F(290) F(300) AND 
CONT C(305) C(308) F(290) F(300) F(281) AND 
CONT C(305) C(308) F(300) F(281) F(290) 
SAME C(310) C(316) F(341) F(350) F(361) AND 
CONT C(310) C(316) F(350) F(361) F(341) AND 
CONT C(310) C(316) F(361) F(341) F(350) AND 
CONT C(310) C(316) F(340) F(351) F(360) AND 
CONT C(310) C(316) F(351) F(360) F(340) AND 
CONT C(310) C(316) F(360) F(340) F(351) 
DELU 0.015 C(310) C(316) F(341) F(350) F(361) AND 
CONT C(310) C(316) F(350) F(361) F(341) AND 
CONT C(310) C(316) F(361) F(341) F(350) AND 
CONT C(310) C(316) F(340) F(351) F(360) AND 
CONT C(310) C(316) F(351) F(360) F(340) AND 
CONT C(310) C(316) F(360) F(340) F(351) 
SIMU 0.015 C(310) C(316) F(341) F(350) F(361) AND 
CONT C(310) C(316) F(350) F(361) F(341) AND 
CONT C(310) C(316) F(361) F(341) F(350) AND 
CONT C(310) C(316) F(340) F(351) F(360) AND 
CONT C(310) C(316) F(351) F(360) F(340) AND 
CONT C(310) C(316) F(360) F(340) F(351) 
SAME C(312) C(315) F(311) F(321) F(330) AND 
CONT C(312) C(315) F(321) F(330) F(311) AND 
CONT C(312) C(315) F(330) F(311) F(321) AND 
CONT C(312) C(315) F(310) F(320) F(331) AND 
CONT C(312) C(315) F(320) F(331) F(310) AND 
CONT C(312) C(315) F(331) F(310) F(320) 
DELU 0.015 C(312) C(315) F(311) F(321) F(330) AND 
CONT C(312) C(315) F(321) F(330) F(311) AND 
CONT C(312) C(315) F(330) F(311) F(321) AND 
CONT C(312) C(315) F(310) F(320) F(331) AND 
CONT C(312) C(315) F(320) F(331) F(310) AND 
CONT C(312) C(315) F(331) F(310) F(320) 
SIMU 0.015 C(312) C(315) F(311) F(321) F(330) AND 
CONT C(312) C(315) F(321) F(330) F(311) AND 
CONT C(312) C(315) F(330) F(311) F(321) AND 
CONT C(312) C(315) F(310) F(320) F(331) AND 
CONT C(312) C(315) F(320) F(331) F(310) AND 
CONT C(312) C(315) F(331) F(310) F(320) 
SAME C(221) C(224) F(160) F(171) F(181) AND 
CONT C(221) C(224) F(171) F(181) F(160) AND 
CONT C(221) C(224) F(181) F(160) F(171) AND 
CONT C(221) C(224) F(161) F(170) F(180) AND 
CONT C(221) C(224) F(170) F(180) F(161) AND 
CONT C(221) C(224) F(180) F(161) F(170) 
DELU 0.015 C(221) C(224) F(160) F(171) F(181) AND 
CONT C(221) C(224) F(171) F(181) F(160) AND 
CONT C(221) C(224) F(181) F(160) F(171) AND 
CONT C(221) C(224) F(161) F(170) F(180) AND 
CONT C(221) C(224) F(170) F(180) F(161) AND 
CONT C(221) C(224) F(180) F(161) F(170) 
SIMU 0.015 C(221) C(224) F(160) F(171) F(181) AND 
CONT C(221) C(224) F(171) F(181) F(160) AND 
CONT C(221) C(224) F(181) F(160) F(171) AND 
CONT C(221) C(224) F(161) F(170) F(180) AND 
CONT C(221) C(224) F(170) F(180) F(161) AND 
CONT C(221) C(224) F(180) F(161) F(170) 
SAME C(203) C(207) F(1100) F(2000) F(3100) AND 
CONT C(203) C(207) F(2000) F(3100) F(1100) AND 
CONT C(203) C(207) F(3100) F(1100) F(2000) AND 
CONT C(203) C(207) F(1000) F(2100) F(3000) AND 
CONT C(203) C(207) F(2100) F(3000) F(1000) AND 
CONT C(203) C(207) F(3000) F(1000) F(2100) 
DELU 0.015 C(203) C(207) F(1100) F(2000) F(3100) AND 
CONT C(203) C(207) F(2000) F(3100) F(1100) AND 
CONT C(203) C(207) F(3100) F(1100) F(2000) AND 
CONT C(203) C(207) F(1000) F(2100) F(3000) AND 
CONT C(203) C(207) F(2100) F(3000) F(1000) AND 
CONT C(203) C(207) F(3000) F(1000) F(2100) 
SIMU 0.015 C(203) C(207) F(1100) F(2000) F(3100) AND 
CONT C(203) C(207) F(2000) F(3100) F(1100) AND 
CONT C(203) C(207) F(3100) F(1100) F(2000) AND 
CONT C(203) C(207) F(1000) F(2100) F(3000) AND 
CONT C(203) C(207) F(2100) F(3000) F(1000) AND 
CONT C(203) C(207) F(3000) F(1000) F(2100) 
SAME P(1) C(80) C(91) C(70) P(2) AND 
CONT P(2) C(70) C(91) C(80) P(1) AND 
CONT P(1) C(81) C(90) C(71) P(2) AND 
CONT P(2) C(71) C(90) C(81) P(1) 
SIMU 0.01 C(80) C(91) C(70) AND 
CONT C(70) C(91) C(80) AND 
CONT C(81) C(90) C(71) AND 
CONT C(71) C(90) C(81) 
DELU 0.015 C(80) C(91) C(70) AND 
CONT C(70) C(91) C(80) AND 
CONT C(81) C(90) C(71) AND 
CONT C(71) C(90) C(81) 
SAME  C(410) C(420) C(430)  AND 
CONT  C(410) C(430) C(420)  AND 
CONT  C(411) C(421) C(431)  AND 
CONT  C(411) C(431) C(421) 
DELU 0.015  C(410) C(420) C(430)  AND 
CONT  C(410) C(430) C(420)  AND 
CONT  C(411) C(421) C(431)  AND 
CONT  C(411) C(431) C(421) 
SIMU 0.015  C(410) C(420) C(430)  AND 
CONT  C(410) C(430) C(420)  AND 
CONT  C(411) C(421) C(431)  AND 
CONT  C(411) C(431) C(421) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
SAME P(3) C(1050) C(106) C(1050,-2,1,1,0,1) P(3,-2,1,1,0,1) AND 
CONT P(3,-2,1,1,0,1) C(1050,-2,1,1,0,1) C(106) C(1050) P(3) AND 
CONT P(3) C(1051) C(106,-2,1,1,0,1) C(1051,-2,1,1,0,1) P(3,-2,1,1,0,1) AND 
CONT P(3,-2,1,1,0,1) C(1051,-2,1,1,0,1) C(106,-2,1,1,0,1) C(1051) P(3) 
SIMU 0.015 P(3) C(1050) C(106) C(1050,-2,1,1,0,1) P(3,-2,1,1,0,1) AND 
CONT P(3,-2,1,1,0,1) C(1050,-2,1,1,0,1) C(106) C(1050) P(3) AND 
CONT P(3) C(1051) C(106,-2,1,1,0,1) C(1051,-2,1,1,0,1) P(3,-2,1,1,0,1) AND 
CONT P(3,-2,1,1,0,1) C(1051,-2,1,1,0,1) C(106,-2,1,1,0,1) C(1051) P(3) 
DELU 0.015 P(3) C(1050) C(106) C(1050,-2,1,1,0,1) P(3,-2,1,1,0,1) AND 
CONT P(3,-2,1,1,0,1) C(1050,-2,1,1,0,1) C(106) C(1050) P(3) AND 
CONT P(3) C(1051) C(106,-2,1,1,0,1) C(1051,-2,1,1,0,1) P(3,-2,1,1,0,1) AND 
CONT P(3,-2,1,1,0,1) C(1051,-2,1,1,0,1) C(106,-2,1,1,0,1) C(1051) P(3) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,z+1/2
-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
F7 F -0.1809(5) -0.4767(6) 0.63171(15) 0.1077 1.0000 Uani . . . .
F8 F -0.2711(5) -0.4062(6) 0.61955(19) 0.1222 1.0000 Uani . . . .
F9 F -0.2615(6) -0.5186(6) 0.60740(17) 0.1192 1.0000 Uani . . . .
F22 F -0.1158(7) -0.0286(5) 0.52307(17) 0.1246 1.0000 Uani . . . .
F23 F -0.1707(5) -0.1329(7) 0.5200(2) 0.1319 1.0000 Uani . . . .
F24 F -0.0966(5) -0.0959(5) 0.49273(12) 0.1003 1.0000 Uani . . . .
F25 F 0.3139(5) -0.0385(6) 0.69107(15) 0.1059 1.0000 Uani . . . .
F26 F 0.2839(6) -0.1564(6) 0.68921(18) 0.1256 1.0000 Uani . . . .
F27 F 0.2134(4) -0.0784(6) 0.70748(17) 0.1092 1.0000 Uani . . . .
C1 C 0.5068(11) -0.4044(7) 0.5636(3) 0.0871 1.0000 Uani . . . .
C2 C 0.5627(10) -0.3991(8) 0.5807(3) 0.0929 1.0000 Uani . . . .
C3 C 0.5371(10) -0.4441(9) 0.6028(3) 0.1019 1.0000 Uani . . . .
C4 C 0.4758(9) -0.3972(7) 0.6121(2) 0.0725 1.0000 Uani . . . .
C5 C 0.4186(8) -0.4027(6) 0.5962(3) 0.0685 1.0000 Uani . . . .
C6 C 0.4453(9) -0.4533(8) 0.5756(3) 0.0840 1.0000 Uani . . . .
C10 C 0.4934(9) -0.5095(8) 0.5898(3) 0.0977 1.0000 Uani . . . .
C14 C 0.4782(8) -0.2343(7) 0.5287(2) 0.0713 1.0000 Uani . . . .
C15 C 0.4861(10) -0.1730(10) 0.5096(2) 0.1011 1.0000 Uani . . . .
C16 C 0.3950(9) -0.2498(10) 0.5332(3) 0.0934 1.0000 Uani . . . .
C17 C 0.4900(8) -0.2147(8) 0.6412(2) 0.0750 1.0000 Uani . . . .
C18 C 0.5754(9) -0.2182(10) 0.6380(3) 0.0982 1.0000 Uani . . . .
C19 C 0.4697(10) -0.1488(10) 0.6585(3) 0.1042 1.0000 Uani . . . .
C20 C 0.3407(7) -0.2094(10) 0.6194(2) 0.0841 1.0000 Uani . . . .
C21 C 0.2935(9) -0.2130(14) 0.5957(3) 0.1302 1.0000 Uani . . . .
C22 C 0.3200(9) -0.2720(10) 0.6371(3) 0.0994 1.0000 Uani . . . .
C101 C 0.4626(10) 0.3883(7) 0.7282(2) 0.0852 1.0000 Uani . . . .
C102 C 0.4247(9) 0.3878(8) 0.7499(2) 0.0842 1.0000 Uani . . . .
C103 C 0.5303(12) 0.4357(7) 0.7323(2) 0.1002 1.0000 Uani . . . .
C104 C 0.500000(10) 0.4966(11) 0.750000(10) 0.1534 1.0000 Uani S T . .
C107 C 0.4523(9) 0.2082(8) 0.6952(2) 0.0796 1.0000 Uani . . . .
C108 C 0.4113(12) 0.1510(10) 0.6793(3) 0.1234 1.0000 Uani . . . .
C109 C 0.5366(9) 0.2077(8) 0.6917(2) 0.0868 1.0000 Uani . . . .
C110 C 0.3289(9) 0.2057(12) 0.7292(3) 0.1088 1.0000 Uani . . . .
C111 C 0.3045(9) 0.2077(14) 0.7566(4) 0.1416 1.0000 Uani . . . .
C112 C 0.2986(8) 0.2747(12) 0.7160(4) 0.1313 1.0000 Uani . . . .
C201 C 0.0618(5) -0.3436(5) 0.58772(15) 0.0340 1.0000 Uani . . . .
C202 C 0.1061(5) -0.3726(5) 0.56912(18) 0.0443 1.0000 Uani . . . .
C203 C 0.1616(5) -0.4272(5) 0.57363(15) 0.0698 1.0000 Uani D . . .
C204 C 0.1757(6) -0.4525(6) 0.5960(2) 0.0595 1.0000 Uani . . . .
C205 C 0.1313(6) -0.4261(5) 0.61498(12) 0.0778 1.0000 Uani D . . .
C206 C 0.0775(5) -0.3722(5) 0.61086(17) 0.0426 1.0000 Uani . . . .
C207 C 0.2082(3) -0.4548(3) 0.55344(11) 0.0858 1.0000 Uani D . . .
C208 C 0.1410(4) -0.4564(3) 0.63985(9) 0.0915 1.0000 Uani D . . .
C209 C -0.0793(5) -0.3447(5) 0.57732(15) 0.0359 1.0000 Uani . . . .
C210 C -0.1207(5) -0.3758(5) 0.59580(17) 0.0380 1.0000 Uani . . . .
C211 C -0.1759(5) -0.4299(6) 0.59195(19) 0.0468 1.0000 Uani . . . .
C212 C -0.1906(6) -0.4563(7) 0.5686(2) 0.0628 1.0000 Uani . . . .
C213 C -0.1428(6) -0.4316(5) 0.54979(12) 0.0800 1.0000 Uani D . . .
C214 C -0.0938(6) -0.3731(6) 0.55411(18) 0.0506 1.0000 Uani . . . .
C215 C -0.2216(7) -0.4581(8) 0.6124(3) 0.0728 1.0000 Uani . . . .
C216 C -0.1533(3) -0.4655(3) 0.52432(9) 0.0899 1.0000 Uani D . . .
C217 C -0.0237(5) -0.2304(5) 0.60601(16) 0.0333 1.0000 Uani . . . .
C218 C -0.0956(5) -0.2069(5) 0.61242(18) 0.0425 1.0000 Uani . . . .
C219 C -0.1082(4) -0.1593(6) 0.63190(16) 0.0718 1.0000 Uani D . . .
C220 C -0.0485(6) -0.1304(6) 0.64591(18) 0.0522 1.0000 Uani . . . .
C221 C 0.0232(4) -0.1512(5) 0.63932(13) 0.0529 1.0000 Uani D . . .
C222 C 0.0347(5) -0.2006(5) 0.61996(15) 0.0362 1.0000 Uani . . . .
C223 C -0.1854(3) -0.1400(4) 0.63743(11) 0.0897 1.0000 Uani D . . .
C224 C 0.0890(3) -0.1200(3) 0.65300(8) 0.0659 1.0000 Uani D . . .
C225 C 0.0048(5) -0.2265(5) 0.56001(15) 0.0362 1.0000 Uani . . . .
C226 C 0.0769(6) -0.2010(6) 0.55412(17) 0.0465 1.0000 Uani . . . .
C227 C 0.0891(4) -0.1482(7) 0.53645(17) 0.0822 1.0000 Uani D . . .
C228 C 0.0287(7) -0.1155(6) 0.5238(2) 0.0625 1.0000 Uani . . . .
C229 C -0.0426(6) -0.1380(5) 0.52952(17) 0.0489 1.0000 Uani . . . .
C230 C -0.0536(6) -0.1932(5) 0.54725(16) 0.0417 1.0000 Uani . . . .
C231 C 0.1641(3) -0.1216(5) 0.53137(11) 0.0970 1.0000 Uani D . . .
C232 C -0.1078(8) -0.1026(7) 0.5166(2) 0.0658 1.0000 Uani . . . .
C301 C 0.4280(5) -0.1783(5) 0.74826(16) 0.0323 1.0000 Uani . . . .
C302 C 0.3862(5) -0.1628(5) 0.72731(17) 0.0402 1.0000 Uani . . . .
C303 C 0.3290(5) -0.1103(6) 0.72688(19) 0.0478 1.0000 Uani . . . .
C304 C 0.3112(6) -0.0682(6) 0.7473(2) 0.0533 1.0000 Uani . . . .
C305 C 0.3539(6) -0.0806(5) 0.76818(14) 0.0725 1.0000 Uani D . . .
C306 C 0.4089(5) -0.1356(5) 0.76868(17) 0.0403 1.0000 Uani . . . .
C307 C 0.2846(7) -0.0966(8) 0.7042(3) 0.0709 1.0000 Uani . . . .
C308 C 0.3401(4) -0.0354(4) 0.79150(11) 0.0952 1.0000 Uani D . . .
C309 C 0.4414(6) -0.3307(5) 0.7170(2) 0.0468 1.0000 Uani . . . .
C310 C 0.4455(4) -0.3810(5) 0.69752(17) 0.0712 1.0000 Uani D . . .
C311 C 0.5126(7) -0.3985(6) 0.6876(2) 0.0625 1.0000 Uani . . . .
C312 C 0.5758(4) -0.3626(5) 0.69586(18) 0.0755 1.0000 Uani D . . .
C313 C 0.5711(5) -0.3103(5) 0.71506(18) 0.0440 1.0000 Uani . . . .
C314 C 0.5045(5) -0.2929(5) 0.72648(17) 0.0368 1.0000 Uani . . . .
C315 C 0.6522(3) -0.3799(3) 0.68590(11) 0.0903 1.0000 Uani D . . .
C316 C 0.3798(3) -0.4209(3) 0.68846(11) 0.0825 1.0000 Uani D . . .
B1 B -0.0084(5) -0.2864(6) 0.58276(17) 0.0331 1.0000 Uani . . . .
B2 B 0.5000 -0.2359(8) 0.7500 0.0339 1.0000 Uani S T . .
P1 P 0.5305(2) -0.21773(19) 0.55762(6) 0.0700 1.0000 Uani D . . .
P2 P 0.44116(18) -0.20860(17) 0.61153(5) 0.0581 1.0000 Uani D . . .
P3 P 0.43069(15) 0.19896(16) 0.72827(5) 0.0600 1.0000 Uani D . . .
Rh1 Rh 0.48676(5) -0.30279(4) 0.586110(14) 0.0507 1.0000 Uani . . . .
Rh2 Rh 0.5000 0.28823(5) 0.7500 0.0411 1.0000 Uani S T . .
F140 F -0.2300(5) -0.1299(11) 0.61799(15) 0.0826 0.3781 Uani D . 1 2
F141 F -0.2336(5) -0.1983(6) 0.6358(2) 0.1084 0.6219 Uani D . 1 1
F130 F -0.2158(5) -0.0871(7) 0.62308(18) 0.1185 0.6219 Uani D . 1 1
F131 F -0.1934(4) -0.0760(7) 0.6501(3) 0.0993 0.3781 Uani D . 1 2
F150 F -0.2213(6) -0.1922(7) 0.6505(3) 0.1069 0.3781 Uani D . 1 2
F151 F -0.1953(4) -0.1128(7) 0.65975(14) 0.0787 0.6219 Uani D . 1 1
F50 F 0.0839(7) -0.4955(11) 0.6480(2) 0.1094 0.3170 Uani D . 2 1
F51 F 0.0883(7) -0.4369(7) 0.65520(15) 0.1153 0.6830 Uani D . 2 2
F40 F 0.1524(13) -0.4048(5) 0.65685(15) 0.0705 0.3170 Uani D . 2 1
F41 F 0.2029(7) -0.4358(6) 0.65116(18) 0.1207 0.6830 Uani D . 2 2
F60 F 0.1425(6) -0.5309(4) 0.64152(14) 0.0704 0.6830 Uani D . 2 2
F61 F 0.1978(8) -0.5033(10) 0.64302(18) 0.1097 0.3170 Uani D . 2 1
F200 F 0.2138(5) -0.1292(12) 0.5491(2) 0.0755 0.3699 Uani D . 3 2
F201 F 0.2174(5) -0.1722(7) 0.5335(3) 0.1198 0.6301 Uani D . 3 1
F210 F 0.1702(5) -0.0491(6) 0.5258(4) 0.1140 0.3699 Uani D . 3 2
F211 F 0.1892(6) -0.0661(8) 0.5451(2) 0.1330 0.6301 Uani D . 3 1
F190 F 0.1745(5) -0.0948(7) 0.50923(14) 0.0776 0.6301 Uani D . 3 1
F191 F 0.1974(6) -0.1547(10) 0.5132(3) 0.1173 0.3699 Uani D . 3 2
F100 F -0.2244(5) -0.4714(19) 0.5182(3) 0.0892 0.1750 Uani D . 4 2
F101 F -0.2040(5) -0.4289(5) 0.51172(15) 0.1166 0.8250 Uani D . 4 1
F120 F -0.1743(5) -0.5369(4) 0.52515(14) 0.0887 0.8250 Uani D . 4 1
F121 F -0.1242(18) -0.5337(9) 0.5228(2) 0.0973 0.1750 Uani D . 4 2
F110 F -0.1215(17) -0.4235(11) 0.50780(16) 0.0944 0.1750 Uani D . 4 2
F111 F -0.0911(4) -0.4631(5) 0.51197(13) 0.0938 0.8250 Uani D . 4 1
F280 F 0.2808(7) -0.0598(6) 0.80283(19) 0.1097 0.4920 Uani D . 5 1
F281 F 0.3134(8) -0.0785(5) 0.80871(16) 0.1059 0.5080 Uani D . 5 2
F290 F 0.2918(7) 0.0200(7) 0.78791(18) 0.1282 0.5080 Uani D . 5 2
F291 F 0.3295(8) 0.0373(4) 0.78705(17) 0.0897 0.4920 Uani D . 5 1
F300 F 0.4018(5) -0.0044(7) 0.80009(19) 0.0945 0.5080 Uani D . 5 2
F301 F 0.3969(6) -0.0403(8) 0.80685(17) 0.1147 0.4920 Uani D . 5 1
F350 F 0.3654(5) -0.4863(4) 0.69976(18) 0.1111 0.7537 Uani D . 6 1
F351 F 0.3853(6) -0.4970(4) 0.6889(4) 0.0711 0.2463 Uani D . 6 2
F340 F 0.3609(8) -0.4051(10) 0.66522(19) 0.0915 0.2463 Uani D . 6 2
F341 F 0.3824(4) -0.4406(5) 0.66476(14) 0.1010 0.7537 Uani D . 6 1
F360 F 0.3169(5) -0.4066(10) 0.7006(3) 0.0877 0.2463 Uani D . 6 2
F361 F 0.3153(3) -0.3815(4) 0.69011(15) 0.0663 0.7537 Uani D . 6 1
C80 C 0.5027(14) -0.1152(5) 0.56116(17) 0.0875 0.5547 Uani D . 7 2
C81 C 0.5342(10) -0.1150(5) 0.5658(4) 0.0738 0.4453 Uani D . 7 1
C90 C 0.4664(11) -0.0855(5) 0.5785(2) 0.0752 0.4453 Uani D . 7 1
C91 C 0.5086(10) -0.0846(5) 0.5867(2) 0.0876 0.5547 Uani D . 7 2
C70 C 0.4413(9) -0.1076(5) 0.6010(3) 0.0848 0.5547 Uani D . 7 2
C71 C 0.4691(16) -0.1077(6) 0.60503(19) 0.0757 0.4453 Uani D . 7 1
C106 C 0.51411(6) 0.0739(3) 0.744268(16) 0.0767 0.5000 Uani D . . .
F2000 F 0.2241(7) -0.5296(5) 0.5550(2) 0.0919 0.4447 Uani D . 8 1
F2100 F 0.2572(6) -0.5096(6) 0.56030(16) 0.0969 0.5553 Uani D . 8 2
F1000 F 0.2498(6) -0.3997(5) 0.54346(19) 0.0924 0.5553 Uani D . 8 2
F1100 F 0.2749(5) -0.4192(7) 0.5523(2) 0.0854 0.4447 Uani D . 8 1
F3000 F 0.1675(5) -0.4849(7) 0.53500(16) 0.0917 0.5553 Uani D . 8 2
F3100 F 0.1753(6) -0.4450(8) 0.53142(15) 0.0964 0.4447 Uani D . 8 1
H11 H 0.5146 -0.4012 0.5460 0.1081 1.0000 Uiso R . . .
H21 H 0.6156 -0.3919 0.5766 0.1151 1.0000 Uiso R . . .
H31 H 0.5757 -0.4594 0.6146 0.1291 1.0000 Uiso R . . .
H41 H 0.4688 -0.3881 0.6294 0.0872 1.0000 Uiso R . . .
H51 H 0.3660 -0.3981 0.6006 0.0892 1.0000 Uiso R . . .
H61 H 0.4067 -0.4743 0.5646 0.1051 1.0000 Uiso R . . .
H101 H 0.4648 -0.5414 0.6008 0.1142 1.0000 Uiso R . . .
H102 H 0.5249 -0.5411 0.5794 0.1141 1.0000 Uiso R . . .
H141 H 0.4985 -0.2810 0.5216 0.0871 1.0000 Uiso R . . .
H151 H 0.5371 -0.1716 0.5042 0.1530 1.0000 Uiso R . . .
H152 H 0.4730 -0.1246 0.5165 0.1530 1.0000 Uiso R . . .
H153 H 0.4529 -0.1845 0.4962 0.1530 1.0000 Uiso R . . .
H163 H 0.3902 -0.2949 0.5429 0.1441 1.0000 Uiso R . . .
H162 H 0.3739 -0.2068 0.5415 0.1440 1.0000 Uiso R . . .
H161 H 0.3693 -0.2567 0.5179 0.1440 1.0000 Uiso R . . .
H171 H 0.4751 -0.2625 0.6489 0.0940 1.0000 Uiso R . . .
H183 H 0.5873 -0.2597 0.6272 0.1430 1.0000 Uiso R . . .
H182 H 0.6006 -0.2250 0.6534 0.1430 1.0000 Uiso R . . .
H181 H 0.5905 -0.1704 0.6309 0.1431 1.0000 Uiso R . . .
H191 H 0.4168 -0.1496 0.6613 0.1560 1.0000 Uiso R . . .
H192 H 0.4963 -0.1540 0.6738 0.1559 1.0000 Uiso R . . .
H193 H 0.4840 -0.1019 0.6508 0.1560 1.0000 Uiso R . . .
H201 H 0.3293 -0.1612 0.6275 0.1061 1.0000 Uiso R . . .
H213 H 0.3188 -0.1847 0.5834 0.2060 1.0000 Uiso R . . .
H212 H 0.2445 -0.1917 0.5981 0.2060 1.0000 Uiso R . . .
H211 H 0.2890 -0.2654 0.5907 0.2060 1.0000 Uiso R . . .
H221 H 0.3618 -0.2804 0.6480 0.1460 1.0000 Uiso R . . .
H222 H 0.2768 -0.2567 0.6460 0.1460 1.0000 Uiso R . . .
H223 H 0.3091 -0.3175 0.6280 0.1460 1.0000 Uiso R . . .
H1011 H 0.4379 0.3828 0.7122 0.1030 1.0000 Uiso R . . .
H1021 H 0.3703 0.3824 0.7509 0.1061 1.0000 Uiso R . . .
H1031 H 0.5563 0.4540 0.7179 0.1200 1.0000 Uiso R . . .
H1071 H 0.4348 0.2590 0.6902 0.0991 1.0000 Uiso R . . .
H1081 H 0.3589 0.1539 0.6828 0.1861 1.0000 Uiso R . . .
H1082 H 0.4297 0.1006 0.6828 0.1859 1.0000 Uiso R . . .
H1083 H 0.4189 0.1629 0.6625 0.1860 1.0000 Uiso R . . .
H1093 H 0.5591 0.2484 0.7009 0.1282 1.0000 Uiso R . . .
H1092 H 0.5561 0.1592 0.6971 0.1281 1.0000 Uiso R . . .
H1091 H 0.5466 0.2145 0.6747 0.1281 1.0000 Uiso R . . .
H1101 H 0.3076 0.1604 0.7215 0.1362 1.0000 Uiso R . . .
H1111 H 0.3174 0.1607 0.7645 0.2100 1.0000 Uiso R . . .
H1112 H 0.3310 0.2487 0.7644 0.2100 1.0000 Uiso R . . .
H1113 H 0.2516 0.2163 0.7577 0.2100 1.0000 Uiso R . . .
H1123 H 0.3147 0.2740 0.6994 0.1940 1.0000 Uiso R . . .
H1122 H 0.3188 0.3186 0.7241 0.1940 1.0000 Uiso R . . .
H1121 H 0.2449 0.2758 0.7163 0.1940 1.0000 Uiso R . . .
H2021 H 0.0974 -0.3558 0.5531 0.0558 1.0000 Uiso R . . .
H2041 H 0.2147 -0.4867 0.5990 0.0721 1.0000 Uiso R . . .
H2061 H 0.0501 -0.3538 0.6240 0.0531 1.0000 Uiso R . . .
H2101 H -0.1103 -0.3600 0.6118 0.0492 1.0000 Uiso R . . .
H2121 H -0.2303 -0.4896 0.5654 0.0780 1.0000 Uiso R . . .
H2141 H -0.0698 -0.3509 0.5410 0.0612 1.0000 Uiso R . . .
H2181 H -0.1363 -0.2239 0.6030 0.0540 1.0000 Uiso R . . .
H2201 H -0.0570 -0.0976 0.6590 0.0629 1.0000 Uiso R . . .
H2221 H 0.0835 -0.2146 0.6163 0.0459 1.0000 Uiso R . . .
H2261 H 0.1175 -0.2202 0.5629 0.0592 1.0000 Uiso R . . .
H2281 H 0.0369 -0.0782 0.5120 0.0780 1.0000 Uiso R . . .
H2301 H -0.1023 -0.2090 0.5505 0.0530 1.0000 Uiso R . . .
H3021 H 0.3976 -0.1890 0.7131 0.0501 1.0000 Uiso R . . .
H3041 H 0.2715 -0.0331 0.7468 0.0662 1.0000 Uiso R . . .
H3061 H 0.4348 -0.1448 0.7832 0.0541 1.0000 Uiso R . . .
H3091 H 0.3952 -0.3216 0.7241 0.0583 1.0000 Uiso R . . .
H3111 H 0.5148 -0.4346 0.6753 0.0760 1.0000 Uiso R . . .
H3131 H 0.6150 -0.2867 0.7204 0.0541 1.0000 Uiso R . . .
H801 H 0.4548 -0.0972 0.5554 0.1790 0.5547 Uiso R . 7 2
H802 H 0.5287 -0.0895 0.5485 0.1790 0.5547 Uiso R . 7 2
H912 H 0.5538 -0.1040 0.5941 0.1030 0.5547 Uiso R . 7 2
H913 H 0.5146 -0.0322 0.5912 0.1030 0.5547 Uiso R . 7 2
H711 H 0.5088 -0.0882 0.6155 0.1051 0.4453 Uiso R . 7 1
H712 H 0.4225 -0.0819 0.6086 0.1052 0.4453 Uiso R . 7 1
H1041 H 0.5381 0.5279 0.7570 0.1811 1.0000 Uiso R . . .
H901 H 0.4730 -0.0319 0.5775 0.1123 0.4453 Uiso R . 7 1
H902 H 0.4230 -0.0998 0.5694 0.1123 0.4453 Uiso R . 7 1
H701 H 0.4245 -0.0723 0.6128 0.1335 0.5547 Uiso R . 7 2
H702 H 0.4073 -0.1080 0.5876 0.1335 0.5547 Uiso R . 7 2
H811 H 0.5779 -0.1050 0.5754 0.1220 0.4453 Uiso R . 7 1
H812 H 0.5365 -0.0874 0.5510 0.1220 0.4453 Uiso R . 7 1
C410 C 0.6279(15) -0.1958(18) 0.5518(5) 0.0876 0.4411 Uani D . 9 1
C411 C 0.6308(11) -0.2496(17) 0.5500(4) 0.0756 0.5589 Uani D . 9 2
C430 C 0.655(2) -0.2631(18) 0.5371(6) 0.0907 0.4411 Uani D . 9 1
C431 C 0.6646(13) -0.2137(16) 0.5277(3) 0.0822 0.5589 Uani D . 9 2
C421 C 0.6843(13) -0.2439(15) 0.5716(3) 0.0780 0.5589 Uani D . 9 2
C420 C 0.6745(19) -0.186(2) 0.5749(5) 0.0901 0.4411 Uani D . 9 1
F330 F 0.6485(5) -0.4199(5) 0.66542(16) 0.1221 0.7521 Uani D . 10 1
F331 F 0.6531(5) -0.4442(8) 0.6731(4) 0.0887 0.2479 Uani D . 10 2
F310 F 0.7041(5) -0.3876(13) 0.70329(16) 0.0896 0.2479 Uani D . 10 2
F311 F 0.6943(5) -0.4199(5) 0.70123(16) 0.1047 0.7521 Uani D . 10 1
F320 F 0.6764(7) -0.3256(7) 0.6712(4) 0.0927 0.2479 Uani D . 10 2
F321 F 0.6908(4) -0.3172(4) 0.68092(16) 0.0827 0.7521 Uani D . 10 1
F160 F 0.1136(5) -0.0544(5) 0.64402(15) 0.0885 0.6149 Uani D . 11 1
F161 F 0.1353(5) -0.0805(7) 0.63907(14) 0.0715 0.3851 Uani D . 11 2
F170 F 0.1311(5) -0.1738(4) 0.6635(2) 0.0728 0.3851 Uani D . 11 2
F171 F 0.1477(4) -0.1664(5) 0.65312(16) 0.0771 0.6149 Uani D . 11 1
F180 F 0.0700(4) -0.0729(7) 0.67081(18) 0.0705 0.3851 Uani D . 11 2
F181 F 0.0749(4) -0.1062(5) 0.67627(11) 0.0646 0.6149 Uani D . 11 1
H4101 H 0.6307 -0.1504 0.5424 0.0971 0.4411 Uiso R . 9 1
H4111 H 0.6276 -0.3026 0.5466 0.0960 0.5589 Uiso R . 9 2
H4201 H 0.7248 -0.1743 0.5709 0.0977 0.4411 Uiso R . 9 1
H4202 H 0.6735 -0.2326 0.5837 0.0977 0.4411 Uiso R . 9 1
H4203 H 0.6545 -0.1464 0.5845 0.0977 0.4411 Uiso R . 9 1
H4301 H 0.7065 -0.2563 0.5331 0.1016 0.4411 Uiso R . 9 1
H4302 H 0.6503 -0.3086 0.5464 0.1016 0.4411 Uiso R . 9 1
H4303 H 0.6258 -0.2668 0.5227 0.1016 0.4411 Uiso R . 9 1
H4311 H 0.7137 -0.2330 0.5252 0.1049 0.5589 Uiso R . 9 2
H4312 H 0.6670 -0.1602 0.5300 0.1049 0.5589 Uiso R . 9 2
H4313 H 0.6339 -0.2247 0.5139 0.1049 0.5589 Uiso R . 9 2
H4211 H 0.7332 -0.2605 0.5675 0.0983 0.5589 Uiso R . 9 2
H4212 H 0.6663 -0.2740 0.5846 0.0983 0.5589 Uiso R . 9 2
H4213 H 0.6861 -0.1920 0.5765 0.0983 0.5589 Uiso R . 9 2
C1050 C 0.44572(16) 0.0972(3) 0.73467(6) 0.0761 0.5000 Uani D . . .
C1051 C 0.44572(16) 0.0972(3) 0.73467(6) 0.0761 0.5000 Uani D . . .
H1051 H 0.4074 0.0810 0.7453 0.0913 0.5000 Uiso R . . .
H1052 H 0.4400 0.0720 0.7195 0.0913 0.5000 Uiso R . . .
H1053 H 0.3975 0.0743 0.7350 0.0913 0.5000 Uiso R . . .
H1054 H 0.4726 0.0778 0.7213 0.0913 0.5000 Uiso R . . .
H1061 H 0.5000 0.0187 0.7500 0.0921 1.0000 Uiso . . . .
H1062 H 0.5497 0.0800 0.7317 0.0921 0.5000 Uiso . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Rh 0.0927 3.6045 19.2957 0.7515 14.3501 8.2176 4.7343 25.8749 1.2892 98.6062
5.3280 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 C6 . 104.9(12) yes
C2 . C1 Rh1 . 71.4(8) yes
C6 . C1 Rh1 . 94.9(8) yes
C2 . C1 H11 . 124.4 no
C6 . C1 H11 . 124.4 no
Rh1 . C1 H11 . 122.4 no
C1 . C2 C3 . 106.9(15) yes
C1 . C2 Rh1 . 72.5(9) yes
C3 . C2 Rh1 . 95.5(9) yes
C1 . C2 H21 . 122.9 no
C3 . C2 H21 . 123.4 no
Rh1 . C2 H21 . 122.1 no
C2 . C3 C4 . 102.8(12) yes
C2 . C3 C10 . 99.7(14) yes
C4 . C3 C10 . 101.7(13) yes
C2 . C3 Rh1 . 51.4(7) yes
C4 . C3 Rh1 . 51.5(7) yes
C10 . C3 Rh1 . 110.4(10) yes
C2 . C3 H31 . 117.0 no
C4 . C3 H31 . 116.4 no
C10 . C3 H31 . 116.5 no
Rh1 . C3 H31 . 133.1 no
C3 . C4 C5 . 107.3(13) yes
C3 . C4 Rh1 . 97.0(9) yes
C5 . C4 Rh1 . 72.7(7) yes
C3 . C4 H41 . 122.6 no
C5 . C4 H41 . 123.0 no
Rh1 . C4 H41 . 121.7 no
C4 . C5 C6 . 106.5(12) yes
C4 . C5 Rh1 . 72.0(7) yes
C6 . C5 Rh1 . 95.6(8) yes
C4 . C5 H51 . 123.6 no
C6 . C5 H51 . 123.4 no
Rh1 . C5 H51 . 122.2 no
C1 . C6 C5 . 103.1(10) yes
C1 . C6 C10 . 100.5(13) yes
C5 . C6 C10 . 100.3(12) yes
C1 . C6 H61 . 116.1 no
C5 . C6 H61 . 116.9 no
C10 . C6 H61 . 117.2 no
C3 . C10 C6 . 91.8(11) yes
C3 . C10 H101 . 113.6 no
C6 . C10 H101 . 113.4 no
C3 . C10 H102 . 113.4 no
C6 . C10 H102 . 113.2 no
H101 . C10 H102 . 110.5 no
C15 . C14 C16 . 109.8(13) yes
C15 . C14 P1 . 115.8(10) yes
C16 . C14 P1 . 111.4(9) yes
C15 . C14 H141 . 106.2 no
C16 . C14 H141 . 106.2 no
P1 . C14 H141 . 106.9 no
C14 . C15 H151 . 109.4 no
C14 . C15 H152 . 109.2 no
H151 . C15 H152 . 109.6 no
C14 . C15 H153 . 108.9 no
H151 . C15 H153 . 110.0 no
H152 . C15 H153 . 109.7 no
C14 . C16 H163 . 109.4 no
C14 . C16 H162 . 109.0 no
H163 . C16 H162 . 110.0 no
C14 . C16 H161 . 109.4 no
H163 . C16 H161 . 109.8 no
H162 . C16 H161 . 109.3 no
C18 . C17 C19 . 110.1(12) yes
C18 . C17 P2 . 110.7(9) yes
C19 . C17 P2 . 113.1(11) yes
C18 . C17 H171 . 107.0 no
C19 . C17 H171 . 108.0 no
P2 . C17 H171 . 107.8 no
C17 . C18 H183 . 109.4 no
C17 . C18 H182 . 110.6 no
H183 . C18 H182 . 109.9 no
C17 . C18 H181 . 107.2 no
H183 . C18 H181 . 110.1 no
H182 . C18 H181 . 109.5 no
C17 . C19 H191 . 109.1 no
C17 . C19 H192 . 110.6 no
H191 . C19 H192 . 109.4 no
C17 . C19 H193 . 107.6 no
H191 . C19 H193 . 110.4 no
H192 . C19 H193 . 109.7 no
C21 . C20 C22 . 112.2(15) yes
C21 . C20 P2 . 108.7(10) yes
C22 . C20 P2 . 113.7(10) yes
C21 . C20 H201 . 107.8 no
C22 . C20 H201 . 106.1 no
P2 . C20 H201 . 108.0 no
C20 . C21 H213 . 108.6 no
C20 . C21 H212 . 110.6 no
H213 . C21 H212 . 109.7 no
C20 . C21 H211 . 108.6 no
H213 . C21 H211 . 109.4 no
H212 . C21 H211 . 109.8 no
C20 . C22 H221 . 108.7 no
C20 . C22 H222 . 109.4 no
H221 . C22 H222 . 110.1 no
C20 . C22 H223 . 108.5 no
H221 . C22 H223 . 110.2 no
H222 . C22 H223 . 110.0 no
C102 . C101 C103 . 106.4(12) yes
C102 . C101 Rh2 . 71.0(7) yes
C103 . C101 Rh2 . 97.2(9) yes
C102 . C101 H1011 . 123.6 no
C103 . C101 H1011 . 123.1 no
Rh2 . C101 H1011 . 122.1 no
C103 6_656 C102 C101 . 107.1(15) yes
C103 6_656 C102 Rh2 . 97.0(10) yes
C101 . C102 Rh2 . 72.6(7) yes
C103 6_656 C102 H1021 . 122.3 no
C101 . C102 H1021 . 123.3 no
Rh2 . C102 H1021 . 122.0 no
C102 6_656 C103 C101 . 102.1(10) yes
C102 6_656 C103 C104 . 99.4(10) yes
C101 . C103 C104 . 101.0(13) yes
C102 6_656 C103 H1031 . 117.0 no
C101 . C103 H1031 . 117.1 no
C104 . C103 H1031 . 117.3 no
C103 . C104 C103 6_656 92.8(14) yes
C103 . C104 H1041 6_656 113.5 no
C103 6_656 C104 H1041 6_656 113.4 no
C103 . C104 H1041 . 113.4 no
C103 6_656 C104 H1041 . 113.5 no
H1041 6_656 C104 H1041 . 109.5 no
C108 . C107 C109 . 113.0(13) yes
C108 . C107 P3 . 113.6(12) yes
C109 . C107 P3 . 110.2(9) yes
C108 . C107 H1071 . 106.8 no
C109 . C107 H1071 . 106.1 no
P3 . C107 H1071 . 106.6 no
C107 . C108 H1081 . 108.2 no
C107 . C108 H1082 . 109.4 no
H1081 . C108 H1082 . 109.8 no
C107 . C108 H1083 . 109.8 no
H1081 . C108 H1083 . 109.6 no
H1082 . C108 H1083 . 109.9 no
C107 . C109 H1093 . 109.4 no
C107 . C109 H1092 . 108.5 no
H1093 . C109 H1092 . 110.4 no
C107 . C109 H1091 . 109.0 no
H1093 . C109 H1091 . 109.9 no
H1092 . C109 H1091 . 109.7 no
C111 . C110 C112 . 110.0(17) yes
C111 . C110 P3 . 108.7(11) yes
C112 . C110 P3 . 112.8(13) yes
C111 . C110 H1101 . 108.7 no
C112 . C110 H1101 . 108.1 no
P3 . C110 H1101 . 108.5 no
C110 . C111 H1111 . 110.1 no
C110 . C111 H1112 . 107.7 no
H1111 . C111 H1112 . 109.3 no
C110 . C111 H1113 . 110.6 no
H1111 . C111 H1113 . 109.7 no
H1112 . C111 H1113 . 109.4 no
C110 . C112 H1123 . 109.8 no
C110 . C112 H1122 . 106.9 no
H1123 . C112 H1122 . 109.9 no
C110 . C112 H1121 . 110.9 no
H1123 . C112 H1121 . 109.4 no
H1122 . C112 H1121 . 109.9 no
C202 . C201 C206 . 115.5(8) yes
C202 . C201 B1 . 123.0(8) yes
C206 . C201 B1 . 121.3(8) yes
C201 . C202 C203 . 121.8(9) yes
C201 . C202 H2021 . 119.0 no
C203 . C202 H2021 . 119.2 no
C202 . C203 C204 . 121.1(7) yes
C202 . C203 C207 . 119.7(7) yes
C204 . C203 C207 . 119.1(7) yes
C203 . C204 C205 . 118.7(8) yes
C203 . C204 H2041 . 120.7 no
C205 . C204 H2041 . 120.6 no
C204 . C205 C206 . 120.7(8) yes
C204 . C205 C208 . 120.9(7) yes
C206 . C205 C208 . 118.4(7) yes
C201 . C206 C205 . 122.2(8) yes
C201 . C206 H2061 . 118.9 no
C205 . C206 H2061 . 118.9 no
C203 . C207 F2000 . 113.12(5) yes
C203 . C207 F1100 . 113.10(5) yes
F2000 . C207 F1100 . 105.61(5) yes
C203 . C207 F3100 . 113.10(5) yes
F2000 . C207 F3100 . 105.61(5) yes
F1100 . C207 F3100 . 105.60(5) yes
C203 . C207 F2100 . 113.09(5) yes
C203 . C207 F1000 . 113.11(5) yes
F2100 . C207 F1000 . 105.60(5) yes
C203 . C207 F3000 . 113.10(5) yes
F2100 . C207 F3000 . 105.60(5) yes
F1000 . C207 F3000 . 105.62(5) yes
C205 . C208 F50 . 115.26(5) yes
C205 . C208 F40 . 115.24(5) yes
F50 . C208 F40 . 103.11(5) yes
C205 . C208 F61 . 115.27(5) yes
F50 . C208 F61 . 103.12(5) yes
F40 . C208 F61 . 103.11(5) yes
C205 . C208 F51 . 115.27(5) yes
C205 . C208 F41 . 115.26(5) yes
F51 . C208 F41 . 103.13(5) yes
C205 . C208 F60 . 115.25(5) yes
F51 . C208 F60 . 103.10(5) yes
F41 . C208 F60 . 103.10(5) yes
C210 . C209 C214 . 116.2(8) yes
C210 . C209 B1 . 122.0(8) yes
C214 . C209 B1 . 121.2(8) yes
C209 . C210 C211 . 123.2(9) yes
C209 . C210 H2101 . 118.4 no
C211 . C210 H2101 . 118.4 no
C210 . C211 C212 . 119.7(9) yes
C210 . C211 C215 . 120.8(10) yes
C212 . C211 C215 . 119.5(10) yes
C211 . C212 C213 . 117.9(9) yes
C211 . C212 H2121 . 121.1 no
C213 . C212 H2121 . 120.9 no
C212 . C213 C214 . 119.4(8) yes
C212 . C213 C216 . 119.0(7) yes
C214 . C213 C216 . 121.3(6) yes
C209 . C214 C213 . 122.5(9) yes
C209 . C214 H2141 . 118.8 no
C213 . C214 H2141 . 118.7 no
C211 . C215 F8 . 111.7(11) yes
C211 . C215 F7 . 113.1(10) yes
F8 . C215 F7 . 106.9(12) yes
C211 . C215 F9 . 114.5(11) yes
F8 . C215 F9 . 104.9(11) yes
F7 . C215 F9 . 105.1(12) yes
C213 . C216 F101 . 111.72(5) yes
C213 . C216 F120 . 111.74(5) yes
F101 . C216 F120 . 107.14(5) yes
C213 . C216 F111 . 111.74(5) yes
F101 . C216 F111 . 107.12(5) yes
F120 . C216 F111 . 107.10(5) yes
C213 . C216 F100 . 111.72(5) yes
C213 . C216 F121 . 111.74(5) yes
F100 . C216 F121 . 107.12(5) yes
C213 . C216 F110 . 111.73(5) yes
F100 . C216 F110 . 107.12(5) yes
F121 . C216 F110 . 107.12(5) yes
C218 . C217 C222 . 115.6(8) yes
C218 . C217 B1 . 122.6(8) yes
C222 . C217 B1 . 121.7(7) yes
C217 . C218 C219 . 122.4(9) yes
C217 . C218 H2181 . 118.4 no
C219 . C218 H2181 . 119.2 no
C218 . C219 C220 . 121.0(7) yes
C218 . C219 C223 . 118.1(6) yes
C220 . C219 C223 . 120.9(6) yes
C219 . C220 C221 . 117.2(8) yes
C219 . C220 H2201 . 121.0 no
C221 . C220 H2201 . 121.8 no
C220 . C221 C222 . 121.0(7) yes
C220 . C221 C224 . 119.7(6) yes
C222 . C221 C224 . 119.4(6) yes
C221 . C222 C217 . 122.7(8) yes
C221 . C222 H2221 . 118.8 no
C217 . C222 H2221 . 118.5 no
C219 . C223 F141 . 114.65(5) yes
C219 . C223 F130 . 114.64(5) yes
F141 . C223 F130 . 103.83(5) yes
C219 . C223 F151 . 114.65(5) yes
F141 . C223 F151 . 103.84(5) yes
F130 . C223 F151 . 103.84(5) yes
C219 . C223 F140 . 114.66(5) yes
C219 . C223 F131 . 114.65(5) yes
F140 . C223 F131 . 103.83(5) yes
C219 . C223 F150 . 114.64(5) yes
F140 . C223 F150 . 103.83(5) yes
F131 . C223 F150 . 103.83(5) yes
C221 . C224 F160 . 113.08(5) yes
C221 . C224 F171 . 113.09(5) yes
F160 . C224 F171 . 105.63(5) yes
C221 . C224 F181 . 113.08(5) yes
F160 . C224 F181 . 105.62(5) yes
F171 . C224 F181 . 105.64(5) yes
C221 . C224 F161 . 113.08(5) yes
C221 . C224 F170 . 113.08(5) yes
F161 . C224 F170 . 105.62(5) yes
C221 . C224 F180 . 113.09(5) yes
F161 . C224 F180 . 105.64(5) yes
F170 . C224 F180 . 105.63(5) yes
C226 . C225 C230 . 115.7(9) yes
C226 . C225 B1 . 121.4(8) yes
C230 . C225 B1 . 122.6(8) yes
C225 . C226 C227 . 122.6(9) yes
C225 . C226 H2261 . 118.3 no
C227 . C226 H2261 . 119.1 no
C226 . C227 C228 . 120.3(8) yes
C226 . C227 C231 . 121.0(7) yes
C228 . C227 C231 . 118.6(7) yes
C227 . C228 C229 . 118.5(9) yes
C227 . C228 H2281 . 120.4 no
C229 . C228 H2281 . 121.1 no
C228 . C229 C230 . 120.2(10) yes
C228 . C229 C232 . 119.4(10) yes
C230 . C229 C232 . 120.5(10) yes
C229 . C230 C225 . 122.6(10) yes
C229 . C230 H2301 . 118.9 no
C225 . C230 H2301 . 118.4 no
C227 . C231 F201 . 115.93(5) yes
C227 . C231 F211 . 115.95(5) yes
F201 . C231 F211 . 102.30(5) yes
C227 . C231 F190 . 115.96(5) yes
F201 . C231 F190 . 102.27(5) yes
F211 . C231 F190 . 102.31(5) yes
C227 . C231 F200 . 115.96(5) yes
C227 . C231 F210 . 115.94(5) yes
F200 . C231 F210 . 102.27(5) yes
C227 . C231 F191 . 115.95(5) yes
F200 . C231 F191 . 102.29(5) yes
F210 . C231 F191 . 102.29(5) yes
C229 . C232 F22 . 111.2(11) yes
C229 . C232 F24 . 112.1(10) yes
F22 . C232 F24 . 101.1(10) yes
C229 . C232 F23 . 116.4(10) yes
F22 . C232 F23 . 105.6(12) yes
F24 . C232 F23 . 109.2(12) yes
C302 . C301 C306 . 115.4(8) yes
C302 . C301 B2 . 125.4(7) yes
C306 . C301 B2 . 119.1(7) yes
C301 . C302 C303 . 122.2(9) yes
C301 . C302 H3021 . 118.6 no
C303 . C302 H3021 . 119.2 no
C302 . C303 C304 . 121.6(9) yes
C302 . C303 C307 . 120.5(11) yes
C304 . C303 C307 . 117.9(10) yes
C303 . C304 C305 . 117.2(9) yes
C303 . C304 H3041 . 120.6 no
C305 . C304 H3041 . 122.1 no
C304 . C305 C306 . 120.6(7) yes
C304 . C305 C308 . 121.3(7) yes
C306 . C305 C308 . 118.1(7) yes
C301 . C306 C305 . 122.9(8) yes
C301 . C306 H3061 . 118.3 no
C305 . C306 H3061 . 118.8 no
C303 . C307 F25 . 111.4(10) yes
C303 . C307 F26 . 113.1(10) yes
F25 . C307 F26 . 104.9(12) yes
C303 . C307 F27 . 115.2(12) yes
F25 . C307 F27 . 105.5(10) yes
F26 . C307 F27 . 105.9(11) yes
C305 . C308 F280 . 111.84(5) yes
C305 . C308 F291 . 111.84(5) yes
F280 . C308 F291 . 107.00(5) yes
C305 . C308 F301 . 111.85(5) yes
F280 . C308 F301 . 107.01(5) yes
F291 . C308 F301 . 106.99(5) yes
C305 . C308 F281 . 111.83(5) yes
C305 . C308 F290 . 111.85(5) yes
F281 . C308 F290 . 107.01(5) yes
C305 . C308 F300 . 111.85(5) yes
F281 . C308 F300 . 106.99(5) yes
F290 . C308 F300 . 107.00(5) yes
C310 . C309 C314 . 122.4(9) yes
C310 . C309 H3091 . 119.3 no
C314 . C309 H3091 . 118.3 no
C309 . C310 C311 . 120.6(7) yes
C309 . C310 C316 . 121.4(6) yes
C311 . C310 C316 . 117.8(7) yes
C310 . C311 C312 . 119.4(9) yes
C310 . C311 H3111 . 119.7 no
C312 . C311 H3111 . 120.8 no
C311 . C312 C313 . 119.6(7) yes
C311 . C312 C315 . 122.2(7) yes
C313 . C312 C315 . 118.1(6) yes
C312 . C313 C314 . 123.2(8) yes
C312 . C313 H3131 . 118.0 no
C314 . C313 H3131 . 118.8 no
C309 . C314 C313 . 114.6(9) yes
C309 . C314 B2 . 122.3(7) yes
C313 . C314 B2 . 123.1(7) yes
C312 . C315 F330 . 112.47(5) yes
C312 . C315 F311 . 112.48(5) yes
F330 . C315 F311 . 106.32(5) yes
C312 . C315 F321 . 112.47(5) yes
F330 . C315 F321 . 106.31(5) yes
F311 . C315 F321 . 106.31(5) yes
C312 . C315 F331 . 112.47(5) yes
C312 . C315 F310 . 112.47(5) yes
F331 . C315 F310 . 106.30(5) yes
C312 . C315 F320 . 112.48(5) yes
F331 . C315 F320 . 106.32(5) yes
F310 . C315 F320 . 106.31(5) yes
C310 . C316 F350 . 114.62(5) yes
C310 . C316 F341 . 114.65(5) yes
F350 . C316 F341 . 103.84(5) yes
C310 . C316 F361 . 114.64(5) yes
F350 . C316 F361 . 103.83(5) yes
F341 . C316 F361 . 103.86(5) yes
C310 . C316 F351 . 114.64(5) yes
C310 . C316 F340 . 114.63(5) yes
F351 . C316 F340 . 103.84(5) yes
C310 . C316 F360 . 114.64(5) yes
F351 . C316 F360 . 103.85(5) yes
F340 . C316 F360 . 103.84(5) yes
C225 . B1 C209 . 112.0(7) yes
C225 . B1 C217 . 103.7(7) yes
C209 . B1 C217 . 112.1(7) yes
C225 . B1 C201 . 113.6(7) yes
C209 . B1 C201 . 103.6(7) yes
C217 . B1 C201 . 112.1(7) yes
C314 6_656 B2 C314 . 104.8(10) yes
C314 6_656 B2 C301 . 112.0(4) yes
C314 . B2 C301 . 112.3(4) yes
C314 6_656 B2 C301 6_656 112.3(4) yes
C314 . B2 C301 6_656 112.0(4) yes
C301 . B2 C301 6_656 103.7(10) yes
C14 . P1 Rh1 . 108.1(4) yes
C14 . P1 C81 . 112.0(10) yes
Rh1 . P1 C81 . 118.2(6) yes
C14 . P1 C410 . 110.5(9) yes
Rh1 . P1 C410 . 126.4(9) yes
C81 . P1 C410 . 78.9(10) yes
C14 . P1 Rh1 . 108.1(4) yes
C14 . P1 C80 . 96.2(7) yes
Rh1 . P1 C80 . 117.1(5) yes
C14 . P1 C410 . 110.5(9) yes
Rh1 . P1 C410 . 126.4(9) yes
C80 . P1 C410 . 94.1(12) yes
C14 . P1 Rh1 . 108.1(4) yes
C14 . P1 C81 . 112.0(10) yes
Rh1 . P1 C81 . 118.2(6) yes
C14 . P1 C411 . 102.9(8) yes
Rh1 . P1 C411 . 106.6(6) yes
C81 . P1 C411 . 107.8(9) yes
C14 . P1 Rh1 . 108.1(4) yes
C14 . P1 C80 . 96.2(7) yes
Rh1 . P1 C80 . 117.1(5) yes
C14 . P1 C411 . 102.9(8) yes
Rh1 . P1 C411 . 106.6(6) yes
C80 . P1 C411 . 123.3(11) yes
C20 . P2 C17 . 103.7(6) yes
C20 . P2 Rh1 . 119.1(5) yes
C17 . P2 Rh1 . 109.2(5) yes
C20 . P2 C71 . 108.2(10) yes
C17 . P2 C71 . 95.8(7) yes
Rh1 . P2 C71 . 117.4(6) yes
C20 . P2 C17 . 103.7(6) yes
C20 . P2 Rh1 . 119.1(5) yes
C17 . P2 Rh1 . 109.2(5) yes
C20 . P2 C70 . 94.9(7) yes
C17 . P2 C70 . 109.1(9) yes
Rh1 . P2 C70 . 119.2(4) yes
C107 . P3 C110 . 104.1(8) yes
C107 . P3 Rh2 . 109.1(5) yes
C110 . P3 Rh2 . 117.7(6) yes
C107 . P3 C1050 . 103.8(4) yes
C110 . P3 C1050 . 101.5(7) yes
Rh2 . P3 C1050 . 118.88(10) yes
C107 . P3 C1051 . 103.8(4) yes
C110 . P3 C1051 . 101.5(7) yes
Rh2 . P3 C1051 . 118.88(10) yes
C5 . Rh1 C1 . 66.1(5) yes
C5 . Rh1 C4 . 35.3(5) yes
C1 . Rh1 C4 . 76.9(5) yes
C5 . Rh1 C2 . 76.4(6) yes
C1 . Rh1 C2 . 36.1(6) yes
C4 . Rh1 C2 . 64.5(5) yes
C5 . Rh1 P2 . 102.4(3) yes
C1 . Rh1 P2 . 167.6(5) yes
C4 . Rh1 P2 . 96.2(3) yes
C2 . Rh1 P2 . 148.8(5) yes
C5 . Rh1 P1 . 151.2(4) yes
C1 . Rh1 P1 . 94.6(4) yes
C4 . Rh1 P1 . 164.3(4) yes
C2 . Rh1 P1 . 100.9(4) yes
P2 . Rh1 P1 . 94.29(12) yes
C5 . Rh1 C3 . 52.2(5) yes
C1 . Rh1 C3 . 54.0(6) yes
C4 . Rh1 C3 . 31.5(5) yes
C2 . Rh1 C3 . 33.1(5) yes
P2 . Rh1 C3 . 123.3(4) yes
P1 . Rh1 C3 . 133.5(4) yes
C101 . Rh2 C101 6_656 75.6(8) yes
C101 . Rh2 C102 . 36.4(5) yes
C101 6_656 Rh2 C102 . 63.4(6) yes
C101 . Rh2 C102 6_656 63.4(6) yes
C101 6_656 Rh2 C102 6_656 36.4(5) yes
C102 . Rh2 C102 6_656 75.1(9) yes
C101 . Rh2 P3 6_656 165.0(5) yes
C101 6_656 Rh2 P3 6_656 95.9(4) yes
C102 . Rh2 P3 6_656 149.0(4) yes
C102 6_656 Rh2 P3 6_656 102.4(4) yes
C101 . Rh2 P3 . 95.9(4) yes
C101 6_656 Rh2 P3 . 165.0(5) yes
C102 . Rh2 P3 . 102.4(4) yes
C102 6_656 Rh2 P3 . 149.0(4) yes
P3 6_656 Rh2 P3 . 94.87(14) yes
P1 . C80 C91 . 115.08(7) yes
P1 . C80 H801 . 121.1 no
C91 . C80 H801 . 103.9 no
P1 . C80 H802 . 104.1 no
C91 . C80 H802 . 119.0 no
H801 . C80 H802 . 92.3 no
P1 . C81 C90 . 115.06(7) yes
P1 . C81 H811 . 109.8 no
C90 . C81 H811 . 109.9 no
P1 . C81 H812 . 106.7 no
C90 . C81 H812 . 105.7 no
H811 . C81 H812 . 109.5 no
C81 . C90 C71 . 110.39(7) yes
C81 . C90 H901 . 102.3 no
C71 . C90 H901 . 108.0 no
C81 . C90 H902 . 108.5 no
C71 . C90 H902 . 117.1 no
H901 . C90 H902 . 109.5 no
C80 . C91 C70 . 110.39(7) yes
C80 . C91 H912 . 108.3 no
C70 . C91 H912 . 110.8 no
C80 . C91 H913 . 126.0 no
C70 . C91 H913 . 102.2 no
H912 . C91 H913 . 98.2 no
C91 . C70 P2 . 115.07(7) yes
C91 . C70 H701 . 116.5 no
P2 . C70 H701 . 114.0 no
C91 . C70 H702 . 95.6 no
P2 . C70 H702 . 103.4 no
H701 . C70 H702 . 109.5 no
C90 . C71 P2 . 115.08(7) yes
C90 . C71 H711 . 119.7 no
P2 . C71 H711 . 114.4 no
C90 . C71 H712 . 93.7 no
P2 . C71 H712 . 99.8 no
H711 . C71 H712 . 109.5 no
C1050 6_656 C106 C106 6_656 71.06(5) yes
C1051 6_656 C106 C106 6_656 71.06(5) yes
C1050 6_656 C106 C1050 . 131.29(6) yes
C1051 6_656 C106 C1050 . 131.29(6) yes
C106 6_656 C106 C1050 . 75.12(5) yes
C1050 6_656 C106 C1051 . 131.29(6) yes
C1051 6_656 C106 C1051 . 131.29(6) yes
C106 6_656 C106 C1051 . 75.12(5) yes
C1050 6_656 C106 H1061 . 98.1 no
C1051 6_656 C106 H1061 . 98.1 no
C106 6_656 C106 H1061 . 67.2 no
C1050 . C106 H1061 . 100.0 no
C1051 . C106 H1061 . 100.0 no
C1050 6_656 C106 H1062 . 103.1 no
C1051 6_656 C106 H1062 . 103.1 no
C106 6_656 C106 H1062 . 172.5 no
C1050 . C106 H1062 . 106.6 no
C1051 . C106 H1062 . 106.6 no
H1061 . C106 H1062 . 119.1 no
P1 . C410 C430 . 104(2) yes
P1 . C410 C420 . 113(2) yes
C430 . C410 C420 . 110.78(7) yes
P1 . C410 H4101 . 109.5 no
C430 . C410 H4101 . 110.2 no
C420 . C410 H4101 . 109.2 no
P1 . C411 C431 . 116.0(18) yes
P1 . C411 C421 . 112.7(17) yes
C431 . C411 C421 . 110.78(7) yes
P1 . C411 H4111 . 106.0 no
C431 . C411 H4111 . 105.6 no
C421 . C411 H4111 . 104.7 no
C410 . C430 H4301 . 110.2 no
C410 . C430 H4302 . 109.6 no
H4301 . C430 H4302 . 109.5 no
C410 . C430 H4303 . 108.5 no
H4301 . C430 H4303 . 109.5 no
H4302 . C430 H4303 . 109.5 no
C411 . C431 H4311 . 110.4 no
C411 . C431 H4312 . 108.5 no
H4311 . C431 H4312 . 109.5 no
C411 . C431 H4313 . 109.5 no
H4311 . C431 H4313 . 109.5 no
H4312 . C431 H4313 . 109.5 no
C411 . C421 H4211 . 111.2 no
C411 . C421 H4212 . 109.6 no
H4211 . C421 H4212 . 109.5 no
C411 . C421 H4213 . 107.6 no
H4211 . C421 H4213 . 109.5 no
H4212 . C421 H4213 . 109.5 no
C410 . C420 H4201 . 109.7 no
C410 . C420 H4202 . 108.6 no
H4201 . C420 H4202 . 109.5 no
C410 . C420 H4203 . 110.1 no
H4201 . C420 H4203 . 109.5 no
H4202 . C420 H4203 . 109.5 no
P3 . C1050 C106 6_656 120.55(6) yes
P3 . C1050 C106 . 119.01(6) yes
C106 6_656 C1050 C106 . 33.82(5) yes
P3 . C1050 H1051 . 107.7 no
C106 6_656 C1050 H1051 . 76.7 no
C106 . C1050 H1051 . 108.4 no
P3 . C1050 H1052 . 105.7 no
C106 6_656 C1050 H1052 . 129.3 no
C106 . C1050 H1052 . 106.2 no
H1051 . C1050 H1052 . 109.5 no
P3 . C1050 H1053 . 106.6 no
C106 6_656 C1050 H1053 . 107.9 no
C106 . C1050 H1053 . 131.3 no
H1051 . C1050 H1053 . 36.8 no
H1052 . C1050 H1053 . 74.7 no
P3 . C1050 H1054 . 105.8 no
C106 6_656 C1050 H1054 . 106.2 no
C106 . C1050 H1054 . 74.8 no
H1051 . C1050 H1054 . 138.4 no
H1052 . C1050 H1054 . 36.6 no
H1053 . C1050 H1054 . 109.5 no
P3 . C1051 C106 6_656 120.55(6) yes
P3 . C1051 C106 . 119.01(6) yes
C106 6_656 C1051 C106 . 33.82(5) yes
P3 . C1051 H1051 . 107.7 no
C106 6_656 C1051 H1051 . 76.7 no
C106 . C1051 H1051 . 108.4 no
P3 . C1051 H1052 . 105.7 no
C106 6_656 C1051 H1052 . 129.3 no
C106 . C1051 H1052 . 106.2 no
H1051 . C1051 H1052 . 109.5 no
P3 . C1051 H1053 . 106.6 no
C106 6_656 C1051 H1053 . 107.9 no
C106 . C1051 H1053 . 131.3 no
H1051 . C1051 H1053 . 36.8 no
H1052 . C1051 H1053 . 74.7 no
P3 . C1051 H1054 . 105.8 no
C106 6_656 C1051 H1054 . 106.2 no
C106 . C1051 H1054 . 74.8 no
H1051 . C1051 H1054 . 138.4 no
H1052 . C1051 H1054 . 36.6 no
H1053 . C1051 H1054 . 109.5 no
C1051 . H1051 H1053 . 71.6 no
C1050 . H1051 H1053 . 71.6 no
C1051 . H1052 H1054 . 71.7 no
C1050 . H1052 H1054 . 71.7 no
H1051 . H1053 C1051 . 71.6 no
H1051 . H1053 C1050 . 71.6 no
H1052 . H1054 C1050 . 71.7 no
H1052 . H1054 C1051 . 71.7 no
C106 . H1061 C106 6_656 45.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F7 C215 . 1.317(16) yes
F8 C215 . 1.331(16) yes
F9 C215 . 1.304(14) yes
F22 C232 . 1.353(15) yes
F23 C232 . 1.258(16) yes
F24 C232 . 1.339(13) yes
F25 C307 . 1.360(15) yes
F26 C307 . 1.336(16) yes
F27 C307 . 1.326(14) yes
C1 C2 . 1.36(2) yes
C1 C6 . 1.55(2) yes
C1 Rh1 . 2.204(12) yes
C1 H11 . 0.980 no
C2 C3 . 1.53(2) yes
C2 Rh1 . 2.189(14) yes
C2 H21 . 0.982 no
C3 C4 . 1.47(2) yes
C3 C10 . 1.56(2) yes
C3 Rh1 . 2.788(15) yes
C3 H31 . 0.977 no
C4 C5 . 1.337(18) yes
C4 Rh1 . 2.199(12) yes
C4 H41 . 0.976 no
C5 C6 . 1.520(18) yes
C5 Rh1 . 2.208(11) yes
C5 H51 . 0.977 no
C6 C10 . 1.52(2) yes
C6 H61 . 0.981 no
C10 H101 . 0.974 no
C10 H102 . 0.980 no
C14 C15 . 1.512(18) yes
C14 C16 . 1.532(19) yes
C14 P1 . 1.853(13) yes
C14 H141 . 0.981 no
C15 H151 . 0.963 no
C15 H152 . 0.961 no
C15 H153 . 0.962 no
C16 H163 . 0.961 no
C16 H162 . 0.962 no
C16 H161 . 0.960 no
C17 C18 . 1.54(2) yes
C17 C19 . 1.545(19) yes
C17 P2 . 1.843(13) yes
C17 H171 . 0.978 no
C18 H183 . 0.963 no
C18 H182 . 0.961 no
C18 H181 . 0.965 no
C19 H191 . 0.959 no
C19 H192 . 0.961 no
C19 H193 . 0.963 no
C20 C21 . 1.54(2) yes
C20 C22 . 1.52(2) yes
C20 P2 . 1.850(13) yes
C20 H201 . 0.980 no
C21 H213 . 0.960 no
C21 H212 . 0.960 no
C21 H211 . 0.963 no
C22 H221 . 0.963 no
C22 H222 . 0.958 no
C22 H223 . 0.959 no
C101 C102 . 1.384(19) yes
C101 C103 . 1.48(2) yes
C101 Rh2 . 2.223(11) yes
C101 H1011 . 0.981 no
C102 C103 6_656 1.51(2) yes
C102 Rh2 . 2.204(13) yes
C102 H1021 . 0.976 no
C103 C104 . 1.550(19) yes
C103 H1031 . 0.981 no
C104 H1041 6_656 0.950 no
C104 H1041 . 0.950 no
C107 C108 . 1.512(19) yes
C107 C109 . 1.52(2) yes
C107 P3 . 1.871(14) yes
C107 H1071 . 0.984 no
C108 H1081 . 0.959 no
C108 H1082 . 0.961 no
C108 H1083 . 0.959 no
C109 H1093 . 0.961 no
C109 H1092 . 0.965 no
C109 H1091 . 0.961 no
C110 C111 . 1.58(2) yes
C110 C112 . 1.51(2) yes
C110 P3 . 1.820(16) yes
C110 H1101 . 0.975 no
C111 H1111 . 0.957 no
C111 H1112 . 0.959 no
C111 H1113 . 0.959 no
C112 H1123 . 0.962 no
C112 H1122 . 0.959 no
C112 H1121 . 0.959 no
C201 C202 . 1.399(12) yes
C201 C206 . 1.394(12) yes
C201 B1 . 1.624(13) yes
C202 C203 . 1.396(13) yes
C202 H2021 . 0.939 no
C203 C204 . 1.328(14) yes
C203 C207 . 1.480(4) yes
C204 C205 . 1.401(14) yes
C204 H2041 . 0.932 no
C205 C206 . 1.363(13) yes
C205 C208 . 1.476(4) yes
C206 H2061 . 0.938 no
C207 F2000 . 1.346(5) yes
C207 F1100 . 1.347(5) yes
C207 F3100 . 1.348(5) yes
C207 F2100 . 1.349(5) yes
C207 F1000 . 1.342(5) yes
C207 F3000 . 1.346(5) yes
C208 F50 . 1.314(6) yes
C208 F40 . 1.314(5) yes
C208 F61 . 1.314(5) yes
C208 F51 . 1.319(5) yes
C208 F41 . 1.308(5) yes
C208 F60 . 1.311(5) yes
C209 C210 . 1.379(12) yes
C209 C214 . 1.392(13) yes
C209 B1 . 1.649(13) yes
C210 C211 . 1.382(13) yes
C210 H2101 . 0.938 no
C211 C212 . 1.385(16) yes
C211 C215 . 1.487(15) yes
C212 C213 . 1.421(14) yes
C212 H2121 . 0.932 no
C213 C214 . 1.367(13) yes
C213 C216 . 1.531(4) yes
C214 H2141 . 0.932 no
C216 F101 . 1.301(5) yes
C216 F120 . 1.309(5) yes
C216 F111 . 1.311(5) yes
C216 F100 . 1.312(6) yes
C216 F121 . 1.308(6) yes
C216 F110 . 1.307(6) yes
C217 C218 . 1.398(12) yes
C217 C222 . 1.386(12) yes
C217 B1 . 1.640(13) yes
C218 C219 . 1.380(12) yes
C218 H2181 . 0.932 no
C219 C220 . 1.400(13) yes
C219 C223 . 1.454(4) yes
C220 C221 . 1.383(12) yes
C220 H2201 . 0.936 no
C221 C222 . 1.392(11) yes
C221 C224 . 1.489(4) yes
C222 H2221 . 0.930 no
C223 F141 . 1.338(5) yes
C223 F130 . 1.328(5) yes
C223 F151 . 1.333(5) yes
C223 F140 . 1.335(5) yes
C223 F131 . 1.331(5) yes
C223 F150 . 1.336(5) yes
C224 F160 . 1.330(5) yes
C224 F171 . 1.326(5) yes
C224 F181 . 1.332(5) yes
C224 F161 . 1.331(5) yes
C224 F170 . 1.331(5) yes
C224 F180 . 1.330(5) yes
C225 C226 . 1.405(13) yes
C225 C230 . 1.377(13) yes
C225 B1 . 1.654(13) yes
C226 C227 . 1.363(13) yes
C226 H2261 . 0.925 no
C227 C228 . 1.394(15) yes
C227 C231 . 1.448(4) yes
C228 C229 . 1.373(16) yes
C228 H2281 . 0.936 no
C229 C230 . 1.391(13) yes
C229 C232 . 1.489(16) yes
C230 H2301 . 0.932 no
C231 F201 . 1.305(5) yes
C231 F211 . 1.307(5) yes
C231 F190 . 1.323(5) yes
C231 F200 . 1.315(5) yes
C231 F210 . 1.313(5) yes
C231 F191 . 1.307(6) yes
C301 C302 . 1.389(12) yes
C301 C306 . 1.398(12) yes
C301 B2 . 1.637(12) yes
C302 C303 . 1.374(13) yes
C302 H3021 . 0.931 no
C303 C304 . 1.387(15) yes
C303 C307 . 1.484(15) yes
C304 C305 . 1.385(14) yes
C304 H3041 . 0.938 no
C305 C306 . 1.375(13) yes
C305 C308 . 1.533(4) yes
C306 H3061 . 0.932 no
C308 F280 . 1.309(5) yes
C308 F291 . 1.311(5) yes
C308 F301 . 1.311(5) yes
C308 F281 . 1.308(5) yes
C308 F290 . 1.311(5) yes
C308 F300 . 1.308(5) yes
C309 C310 . 1.392(13) yes
C309 C314 . 1.399(12) yes
C309 H3091 . 0.931 no
C310 C311 . 1.359(14) yes
C310 C316 . 1.445(4) yes
C311 C312 . 1.362(14) yes
C311 H3111 . 0.931 no
C312 C313 . 1.404(12) yes
C312 C315 . 1.508(4) yes
C313 C314 . 1.387(13) yes
C313 H3131 . 0.929 no
C314 B2 . 1.639(12) yes
C315 F330 . 1.329(5) yes
C315 F311 . 1.322(5) yes
C315 F321 . 1.329(5) yes
C315 F331 . 1.329(6) yes
C315 F310 . 1.327(6) yes
C315 F320 . 1.326(6) yes
C316 F350 . 1.333(5) yes
C316 F341 . 1.351(5) yes
C316 F361 . 1.347(5) yes
C316 F351 . 1.341(6) yes
C316 F340 . 1.346(6) yes
C316 F360 . 1.340(6) yes
P1 Rh1 . 2.310(3) yes
P1 C81 . 1.859(7) yes
P1 C410 . 1.81(3) yes
P1 Rh1 . 2.310(3) yes
P1 C80 . 1.877(6) yes
P1 C410 . 1.81(3) yes
P1 Rh1 . 2.310(3) yes
P1 C81 . 1.859(7) yes
P1 C411 . 1.93(3) yes
P1 Rh1 . 2.310(3) yes
P1 C80 . 1.877(6) yes
P1 C411 . 1.93(3) yes
P2 Rh1 . 2.321(3) yes
P2 C71 . 1.876(7) yes
P2 Rh1 . 2.321(3) yes
P2 C70 . 1.864(6) yes
P3 Rh2 . 2.316(3) yes
P3 C1050 . 1.839(5) yes
P3 C1051 . 1.839(5) yes
C80 C91 . 1.509(7) yes
C80 H801 . 0.960 no
C80 H802 . 0.959 no
C81 C90 . 1.499(7) yes
C81 H811 . 0.950 no
C81 H812 . 0.950 no
C90 C71 . 1.509(7) yes
C90 H901 . 0.950 no
C90 H902 . 0.950 no
C91 C70 . 1.502(7) yes
C91 H912 . 0.959 no
C91 H913 . 0.957 no
C70 H701 . 0.950 no
C70 H702 . 0.950 no
C71 H711 . 0.968 no
C71 H712 . 0.969 no
C106 C1050 6_656 1.413(3) yes
C106 C1051 6_656 1.413(3) yes
C106 C106 6_656 0.8137(16) yes
C106 C1050 . 1.383(3) yes
C106 C1051 . 1.383(3) yes
C106 H1061 . 1.051 no
C106 H1062 . 0.950 no
C410 C430 . 1.516(7) yes
C410 C420 . 1.517(7) yes
C410 H4101 . 0.950 no
C411 C431 . 1.516(7) yes
C411 C421 . 1.516(7) yes
C411 H4111 . 0.950 no
C430 H4301 . 0.950 no
C430 H4302 . 0.950 no
C430 H4303 . 0.950 no
C431 H4311 . 0.950 no
C431 H4312 . 0.950 no
C431 H4313 . 0.950 no
C421 H4211 . 0.950 no
C421 H4212 . 0.950 no
C421 H4213 . 0.950 no
C420 H4201 . 0.950 no
C420 H4202 . 0.950 no
C420 H4203 . 0.950 no
C1050 H1051 . 0.950 no
C1050 H1052 . 0.950 no
C1050 H1053 . 0.950 no
C1050 H1054 . 0.950 no
C1051 H1051 . 0.950 no
C1051 H1052 . 0.950 no
C1051 H1053 . 0.950 no
C1051 H1054 . 0.950 no
H1051 H1053 . 0.600 no
H1052 H1054 . 0.597 no
#BEGIN Loops that were not found in dictionaries:
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
11 5 40 x
19 3 32 x
19 3 31 x
19 1 35 x
19 3 30 x
18 0 38 x
19 3 29 x
19 3 33 x
18 2 36 x
18 2 39 x
18 0 32 x
18 4 38 x
18 2 38 x
18 4 37 x
18 2 35 x
18 4 36 x
17 1 7 x
18 0 36 x
-13 1 5 x
-15 1 1 x
-13 1 4 x
18 6 35 x
18 4 31 x
17 1 8 x
18 6 34 x
12 0 44 x
17 1 43 x
17 3 36 x
19 1 34 x
18 2 34 x
18 0 34 x
18 0 28 x
18 0 30 x
18 6 27 x
20 4 24 x
17 1 40 x
18 2 37 x
17 1 42 x
18 2 33 x
20 2 29 x
17 3 43 x
18 4 35 x
18 4 34 x
17 3 42 x
17 5 41 x
17 3 41 x
17 1 38 x
16 4 36 x
17 5 40 x
17 3 40 x
19 1 33 x
20 2 27 x
20 2 28 x
17 3 41 x
17 1 41 x
18 6 26 x
17 3 41 x
17 3 39 x
17 5 39 x
17 1 41 x
18 4 30 x
17 7 37 x
20 0 30 x
17 1 39 x
16 4 46 x
16 0 44 x
16 4 46 x
17 1 37 x
17 7 25 x
17 5 38 x
16 2 46 x
16 6 42 x
19 1 32 x
16 2 38 x
16 2 45 x
16 0 40 x
16 4 45 x
16 0 42 x
16 2 46 x
17 5 29 x
16 6 43 x
16 4 44 x
#END Loops that were not found in dictionaries
