#------------------------------------------------------------------------------
#$Date: 2021-01-20 02:04:21 +0200 (Wed, 20 Jan 2021) $
#$Revision: 261061 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/55/4135537.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_4135537
loop_
_publ_author_name
'Li, Jun'
'Daniliuc, Constantin G.'
'Kartha, Kalathil K.'
'Fernández, Gustavo'
'Kehr, Gerald'
'Erker, Gerhard'
_publ_section_title
;
 Introducing the Dihydro-1,3-azaboroles: Convenient Entry by a
 Three-Component Reaction, Synthetic and Photophysical Application
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c12236
_journal_year                    2021
_chemical_formula_sum            'C39 H30 B F9 N Rh'
_chemical_formula_weight         797.36
_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
_audit_creation_method           'APEX3 v2016.1-0'
_cell_angle_alpha                90
_cell_angle_beta                 110.600(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.8026(13)
_cell_length_b                   10.3993(5)
_cell_length_c                   26.3164(13)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    102.(2)
_cell_measurement_theta_max      26.4165
_cell_measurement_theta_min      2.3688
_cell_volume                     6609.9(6)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      102.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1333
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            133048
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.32
_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.683
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         12094
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0213P)²+15.4940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                9726
_reflns_number_total             12094
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c12236_si_003.cif
_cod_data_source_block           erk9633
_cod_database_code               4135537
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh Rh1A 0.53032(2) 1.16341(3) 0.71741(2) 0.01275(7) Uani d . . . 1 . .
B B1A 0.58768(18) 0.9905(4) 0.70928(17) 0.0125(9) Uani d . . . 1 . .
N N1A 0.58418(12) 1.1967(3) 0.66743(12) 0.0129(6) Uani d . . . 1 . .
C C1A 0.53598(15) 1.1264(3) 0.63546(14) 0.0131(8) Uani d . . . 1 . .
C C2A 0.53748(15) 0.9997(3) 0.65684(15) 0.0124(8) Uani d . . . 1 . .
C C3A 0.61283(15) 1.1239(3) 0.71403(15) 0.0132(8) Uani d . . . 1 . .
H H3A 0.6434 1.1538 0.744 0.016 Uiso calc U . R 1 . .
C C11A 0.49913(15) 1.1847(3) 0.58398(15) 0.0145(8) Uani d . . . 1 . .
C C12A 0.48734(16) 1.3160(4) 0.57979(16) 0.0192(9) Uani d . . . 1 . .
H H12A 0.5006 1.3683 0.6113 0.023 Uiso calc U . R 1 . .
C C13A 0.45676(17) 1.3712(4) 0.53063(16) 0.0218(9) Uani d . . . 1 . .
H H13A 0.45 1.4612 0.5285 0.026 Uiso calc U . R 1 . .
C C14A 0.43593(16) 1.2956(4) 0.48443(16) 0.0214(9) Uani d . . . 1 . .
H H14A 0.4152 1.3336 0.4505 0.026 Uiso calc U . R 1 . .
C C15A 0.44562(17) 1.1642(4) 0.48815(16) 0.0204(9) Uani d . . . 1 . .
H H15A 0.4306 1.1118 0.4568 0.025 Uiso calc U . R 1 . .
C C16A 0.47718(16) 1.1088(4) 0.53727(15) 0.0156(8) Uani d . . . 1 . .
H H16A 0.4839 1.0188 0.5393 0.019 Uiso calc U . R 1 . .
C C21A 0.49759(15) 0.8962(3) 0.63133(14) 0.0136(8) Uani d . . . 1 . .
C C22A 0.44007(15) 0.9118(4) 0.60900(15) 0.0154(8) Uani d . . . 1 . .
H H22A 0.4244 0.9946 0.6087 0.018 Uiso calc U . R 1 . .
C C23A 0.40572(16) 0.8082(4) 0.58741(16) 0.0200(9) Uani d . . . 1 . .
H H23A 0.3668 0.8204 0.5728 0.024 Uiso calc U . R 1 . .
C C24A 0.42763(17) 0.6867(4) 0.58686(17) 0.0245(9) Uani d . . . 1 . .
H H24A 0.4039 0.6158 0.572 0.029 Uiso calc U . R 1 . .
C C25A 0.48455(17) 0.6698(4) 0.60833(16) 0.0226(9) Uani d . . . 1 . .
H H25A 0.5 0.587 0.608 0.027 Uiso calc U . R 1 . .
C C26A 0.51902(16) 0.7736(3) 0.63025(15) 0.0175(8) Uani d . . . 1 . .
H H26A 0.558 0.7608 0.6448 0.021 Uiso calc U . R 1 . .
C C31A 0.61469(15) 0.8735(3) 0.74991(14) 0.0115(7) Uani d . . . 1 . .
C C32A 0.58949(15) 0.7997(3) 0.77995(15) 0.0152(8) Uani d . . . 1 . .
C C33A 0.61920(16) 0.7116(3) 0.81965(15) 0.0172(8) Uani d . . . 1 . .
H H33A 0.6008 0.6663 0.8397 0.021 Uiso calc U . R 1 . .
C C34A 0.67438(16) 0.6893(4) 0.83022(15) 0.0171(8) Uani d . . . 1 . .
C C35A 0.70053(16) 0.7525(4) 0.79924(15) 0.0162(8) Uani d . . . 1 . .
H H35A 0.7384 0.736 0.8051 0.019 Uiso calc U . R 1 . .
C C36A 0.67103(15) 0.8399(3) 0.75981(15) 0.0146(8) Uani d . . . 1 . .
C C37A 0.52918(17) 0.8007(4) 0.77330(16) 0.0187(8) Uani d . . . 1 . .
C C38A 0.70572(19) 0.5984(4) 0.87398(18) 0.0289(10) Uani d . . . 1 . .
C C39A 0.70262(16) 0.8947(4) 0.72596(16) 0.0186(8) Uani d . . . 1 . .
C C41A 0.61011(15) 1.2996(4) 0.64769(16) 0.0180(8) Uani d . . . 1 . .
C C42A 0.61874(16) 1.4212(4) 0.67318(17) 0.0212(9) Uani d . . . 1 . .
C C43A 0.64492(17) 1.5148(4) 0.65277(19) 0.0291(11) Uani d . . . 1 . .
H H43A 0.651 1.5976 0.669 0.035 Uiso calc U . R 1 . .
C C44A 0.66198(18) 1.4910(4) 0.6102(2) 0.0331(11) Uani d . . . 1 . .
H H44A 0.6795 1.557 0.5972 0.04 Uiso calc U . R 1 . .
C C45A 0.65389(17) 1.3706(4) 0.58589(19) 0.0291(10) Uani d . . . 1 . .
H H45A 0.666 1.3546 0.5563 0.035 Uiso calc U . R 1 . .
C C46A 0.62793(16) 1.2724(4) 0.60464(16) 0.0191(9) Uani d . . . 1 . .
C C47A 0.6011(2) 1.4528(4) 0.72019(18) 0.0306(11) Uani d . . . 1 . .
H H47A 0.6263 1.4112 0.753 0.046 Uiso calc U . R 1 . .
H H47B 0.5633 1.4217 0.7128 0.046 Uiso calc U . R 1 . .
H H47C 0.6023 1.5461 0.7255 0.046 Uiso calc U . R 1 . .
C C48A 0.62206(18) 1.1414(4) 0.57837(17) 0.0245(9) Uani d . . . 1 . .
H H48A 0.6224 1.0751 0.605 0.037 Uiso calc U . R 1 . .
H H48B 0.6529 1.1269 0.5655 0.037 Uiso calc U . R 1 . .
H H48C 0.587 1.1372 0.5476 0.037 Uiso calc U . R 1 . .
C C51A 0.54006(17) 1.2639(4) 0.79060(16) 0.0192(9) Uani d . . . 1 . .
H H51A 0.5772 1.2923 0.7996 0.023 Uiso calc U . R 1 . .
C C52A 0.52192(16) 1.1375(4) 0.79433(15) 0.0194(9) Uani d . . . 1 . .
H H52A 0.5444 1.0631 0.806 0.023 Uiso calc U . R 1 . .
C C53A 0.45819(16) 1.1444(4) 0.77570(16) 0.0194(9) Uani d . . . 1 . .
H H53A 0.4387 1.0712 0.7859 0.023 Uiso calc U . R 1 . .
C C54A 0.44551(16) 1.1683(4) 0.71506(16) 0.0209(9) Uani d . . . 1 . .
H H54A 0.4291 1.1095 0.6862 0.025 Uiso calc U . R 1 . .
C C55A 0.46299(16) 1.2943(4) 0.71048(17) 0.0221(9) Uani d . . . 1 . .
H H55A 0.4604 1.3382 0.678 0.027 Uiso calc U . R 1 . .
C C56A 0.48709(17) 1.3465(4) 0.76879(17) 0.0234(9) Uani d . . . 1 . .
H H56A 0.4916 1.4418 0.7732 0.028 Uiso calc U . R 1 . .
C C57A 0.44963(17) 1.2805(4) 0.79535(18) 0.0249(9) Uani d . . . 1 . .
H H57A 0.4107 1.3098 0.7801 0.03 Uiso calc U . R 1 . .
H H57B 0.4638 1.2886 0.8354 0.03 Uiso calc U . R 1 . .
F F1A 0.52261(10) 0.8289(3) 0.82114(9) 0.0325(6) Uani d . . . 1 . .
F F2A 0.49602(9) 0.8797(2) 0.73703(9) 0.0186(5) Uani d . . . 1 . .
F F3A 0.50759(10) 0.6815(2) 0.76029(11) 0.0344(6) Uani d . . . 1 . .
F F4A 0.73280(16) 0.6588(3) 0.92034(11) 0.0711(11) Uani d U . . 1 . .
F F5A 0.74438(12) 0.5337(3) 0.86271(11) 0.0469(8) Uani d . . . 1 . .
F F6A 0.67336(13) 0.5140(4) 0.88559(16) 0.0814(13) Uani d U . . 1 . .
F F7A 0.72211(9) 1.0136(2) 0.74023(10) 0.0257(5) Uani d . . . 1 . .
F F8A 0.67150(10) 0.8982(2) 0.67284(9) 0.0244(5) Uani d . . . 1 . .
Rh Rh1B 0.85785(2) 0.19692(3) 0.46607(2) 0.01206(7) Uani d . . . 1 . .
B B1B 0.80264(17) 0.0064(4) 0.45712(17) 0.0136(9) Uani d . . . 1 . .
N N1B 0.76901(12) 0.2053(3) 0.41032(12) 0.0128(6) Uani d . . . 1 . .
C C1B 0.80028(14) 0.1420(3) 0.38257(14) 0.0122(7) Uani d . . . 1 . .
C C2B 0.81945(14) 0.0196(3) 0.40708(14) 0.0115(7) Uani d . . . 1 . .
C C3B 0.77362(14) 0.1337(3) 0.45752(14) 0.0119(8) Uani d . . . 1 . .
H H3B 0.7606 0.1611 0.4853 0.014 Uiso calc U . R 1 . .
C C11B 0.80065(14) 0.1969(3) 0.33061(14) 0.0124(7) Uani d . . . 1 . .
C C12B 0.81214(15) 0.3268(4) 0.32637(15) 0.0160(8) Uani d . . . 1 . .
H H12B 0.8206 0.3809 0.3573 0.019 Uiso calc U . R 1 . .
C C13B 0.81129(16) 0.3773(4) 0.27737(16) 0.0196(9) Uani d . . . 1 . .
H H13B 0.8196 0.4656 0.275 0.024 Uiso calc U . R 1 . .
C C14B 0.79831(16) 0.2997(4) 0.23182(15) 0.0206(9) Uani d . . . 1 . .
H H14B 0.7977 0.3346 0.1983 0.025 Uiso calc U . R 1 . .
C C15B 0.78618(16) 0.1699(4) 0.23536(15) 0.0203(9) Uani d . . . 1 . .
H H15B 0.7767 0.1164 0.2042 0.024 Uiso calc U . R 1 . .
C C16B 0.78799(15) 0.1197(4) 0.28473(15) 0.0161(8) Uani d . . . 1 . .
H H16B 0.7804 0.031 0.2872 0.019 Uiso calc U . R 1 . .
C C21B 0.84877(15) -0.0733(3) 0.38398(14) 0.0130(8) Uani d . . . 1 . .
C C22B 0.88985(15) -0.0391(4) 0.36361(14) 0.0166(8) Uani d . . . 1 . .
H H22B 0.9012 0.0482 0.3652 0.02 Uiso calc U . R 1 . .
C C23B 0.91456(16) -0.1305(4) 0.34095(15) 0.0208(9) Uani d . . . 1 . .
H H23B 0.9422 -0.105 0.3268 0.025 Uiso calc U . R 1 . .
C C24B 0.89911(17) -0.2583(4) 0.33886(16) 0.0228(9) Uani d . . . 1 . .
H H24B 0.9158 -0.3207 0.3232 0.027 Uiso calc U . R 1 . .
C C25B 0.85899(17) -0.2946(4) 0.35992(16) 0.0224(9) Uani d . . . 1 . .
H H25B 0.8485 -0.3824 0.3591 0.027 Uiso calc U . R 1 . .
C C26B 0.83410(16) -0.2029(4) 0.38225(15) 0.0163(8) Uani d . . . 1 . .
H H26B 0.8067 -0.2288 0.3966 0.02 Uiso calc U . R 1 . .
C C31B 0.80789(15) -0.1133(3) 0.49744(14) 0.0119(7) Uani d . . . 1 . .
C C32B 0.75847(15) -0.1656(3) 0.50180(15) 0.0145(8) Uani d . . . 1 . .
C C33B 0.75824(16) -0.2605(4) 0.53864(15) 0.0158(8) Uani d . . . 1 . .
H H33B 0.7241 -0.2903 0.5404 0.019 Uiso calc U . R 1 . .
C C34B 0.80772(16) -0.3120(4) 0.57284(15) 0.0175(8) Uani d . . . 1 . .
C C35B 0.85659(15) -0.2717(3) 0.56808(15) 0.0148(8) Uani d . . . 1 . .
H H35B 0.8906 -0.3098 0.59 0.018 Uiso calc U . R 1 . .
C C36B 0.85644(15) -0.1753(3) 0.53127(14) 0.0135(8) Uani d . . . 1 . .
C C37B 0.70194(16) -0.1229(4) 0.46496(16) 0.0196(9) Uani d . . . 1 . .
C C38B 0.80689(17) -0.4147(4) 0.61248(17) 0.0263(10) Uani d . . . 1 . .
C C39B 0.91466(16) -0.1486(4) 0.53266(16) 0.0176(8) Uani d . . . 1 . .
C C41B 0.72639(15) 0.2993(4) 0.38491(15) 0.0154(8) Uani d . . . 1 . .
C C42B 0.73058(17) 0.4264(4) 0.40418(16) 0.0192(9) Uani d . . . 1 . .
C C43B 0.68861(18) 0.5119(4) 0.37666(18) 0.0254(10) Uani d . . . 1 . .
H H43B 0.6904 0.5983 0.3889 0.031 Uiso calc U . R 1 . .
C C44B 0.64443(18) 0.4732(4) 0.33181(18) 0.0294(11) Uani d . . . 1 . .
H H44B 0.6167 0.5337 0.313 0.035 Uiso calc U . R 1 . .
C C45B 0.64016(17) 0.3480(4) 0.31413(17) 0.0249(9) Uani d . . . 1 . .
H H45B 0.6094 0.3227 0.2834 0.03 Uiso calc U . R 1 . .
C C46B 0.68039(16) 0.2578(4) 0.34082(15) 0.0176(8) Uani d . . . 1 . .
C C47B 0.77851(19) 0.4732(4) 0.45208(18) 0.0289(10) Uani d . . . 1 . .
H H47D 0.777 0.5672 0.4542 0.043 Uiso calc U . R 1 . .
H H47E 0.8133 0.4475 0.4479 0.043 Uiso calc U . R 1 . .
H H47F 0.7764 0.4355 0.4854 0.043 Uiso calc U . R 1 . .
C C48B 0.67217(16) 0.1206(4) 0.32194(16) 0.0205(9) Uani d . . . 1 . .
H H48D 0.6335 0.0957 0.3144 0.031 Uiso calc U . R 1 . .
H H48E 0.6966 0.0647 0.3503 0.031 Uiso calc U . R 1 . .
H H48F 0.681 0.1118 0.2888 0.031 Uiso calc U . R 1 . .
C C51B 0.91720(16) 0.3374(4) 0.46074(16) 0.0203(9) Uani d . . . 1 . .
H H51B 0.8979 0.3724 0.4258 0.024 Uiso calc U . R 1 . .
C C52B 0.94327(16) 0.2175(4) 0.47259(16) 0.0201(9) Uani d . . . 1 . .
H H52B 0.9446 0.154 0.4471 0.024 Uiso calc U . R 1 . .
C C53B 0.96923(17) 0.2080(4) 0.53464(16) 0.0208(9) Uani d . . . 1 . .
H H53B 0.9989 0.1422 0.5501 0.025 Uiso calc U . R 1 . .
C C54B 0.91577(16) 0.1937(4) 0.54740(15) 0.0191(8) Uani d . . . 1 . .
H H54B 0.9033 0.1187 0.5602 0.023 Uiso calc U . R 1 . .
C C55B 0.88881(16) 0.3145(4) 0.53620(15) 0.0181(8) Uani d . . . 1 . .
H H55B 0.8548 0.3373 0.5401 0.022 Uiso calc U . R 1 . .
C C56B 0.92625(17) 0.4013(4) 0.51624(16) 0.0221(9) Uani d . . . 1 . .
H H56B 0.9203 0.4963 0.5165 0.027 Uiso calc U . R 1 . .
C C57B 0.98422(17) 0.3501(4) 0.55001(17) 0.0248(9) Uani d . . . 1 . .
H H57C 0.9943 0.3665 0.5894 0.03 Uiso calc U . R 1 . .
H H57D 1.0135 0.3826 0.5372 0.03 Uiso calc U . R 1 . .
F F9A 0.74685(9) 0.8223(2) 0.72929(10) 0.0262(5) Uani d . . . 1 . .
F F1B 0.69826(9) -0.1104(2) 0.41290(9) 0.0299(6) Uani d . . . 1 . .
F F2B 0.68622(10) -0.0105(2) 0.47985(11) 0.0331(6) Uani d . . . 1 . .
F F3B 0.66221(9) -0.2084(2) 0.46382(10) 0.0292(6) Uani d . . . 1 . .
F F4B 0.78779(14) -0.3723(3) 0.64996(10) 0.0470(8) Uani d . . . 1 . .
F F5B 0.77521(11) -0.5149(2) 0.58847(10) 0.0338(6) Uani d . . . 1 . .
F F6B 0.85725(11) -0.4650(3) 0.63824(14) 0.0650(11) Uani d U . . 1 . .
F F7B 0.93937(10) -0.2606(2) 0.52821(11) 0.0330(6) Uani d . . . 1 . .
F F8B 0.94636(9) -0.0990(2) 0.58124(9) 0.0294(6) Uani d . . . 1 . .
F F9B 0.91991(8) -0.0712(2) 0.49502(8) 0.0183(5) Uani d . . . 1 . .
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'
N N 0.0061 0.0033 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C51A Rh1A C52A . . 38.72(15) ?
C51A Rh1A C55A . . 66.60(15) ?
C52A Rh1A C55A . . 79.18(16) ?
C51A Rh1A C54A . . 79.10(15) ?
C52A Rh1A C54A . . 65.82(15) ?
C55A Rh1A C54A . . 37.84(15) ?
C51A Rh1A C3A . . 108.70(15) ?
C52A Rh1A C3A . . 116.02(14) ?
C55A Rh1A C3A . . 150.89(15) ?
C54A Rh1A C3A . . 169.87(14) ?
C51A Rh1A C1A . . 157.97(14) ?
C52A Rh1A C1A . . 162.75(14) ?
C55A Rh1A C1A . . 110.39(15) ?
C54A Rh1A C1A . . 112.50(14) ?
C3A Rh1A C1A . . 62.51(13) ?
C51A Rh1A N1A . . 123.57(13) ?
C52A Rh1A N1A . . 149.99(13) ?
C55A Rh1A N1A . . 119.77(14) ?
C54A Rh1A N1A . . 143.53(13) ?
C3A Rh1A N1A . . 36.89(12) ?
C1A Rh1A N1A . . 37.16(12) ?
C51A Rh1A C2A . . 160.78(14) ?
C52A Rh1A C2A . . 127.14(14) ?
C55A Rh1A C2A . . 129.93(14) ?
C54A Rh1A C2A . . 108.22(14) ?
C3A Rh1A C2A . . 62.34(13) ?
C1A Rh1A C2A . . 35.78(12) ?
N1A Rh1A C2A . . 60.66(11) ?
C51A Rh1A B1A . . 124.89(15) ?
C52A Rh1A B1A . . 105.31(15) ?
C55A Rh1A B1A . . 166.31(15) ?
C54A Rh1A B1A . . 131.83(15) ?
C3A Rh1A B1A . . 38.38(13) ?
C1A Rh1A B1A . . 62.14(14) ?
N1A Rh1A B1A . . 62.19(12) ?
C2A Rh1A B1A . . 37.37(13) ?
C3A B1A C2A . . 102.7(3) ?
C3A B1A C31A . . 124.3(3) ?
C2A B1A C31A . . 132.8(3) ?
C3A B1A Rh1A . . 64.19(19) ?
C2A B1A Rh1A . . 71.2(2) ?
C31A B1A Rh1A . . 130.4(3) ?
C3A N1A C1A . . 108.6(3) ?
C3A N1A C41A . . 122.8(3) ?
C1A N1A C41A . . 125.4(3) ?
C3A N1A Rh1A . . 69.61(19) ?
C1A N1A Rh1A . . 71.21(19) ?
C41A N1A Rh1A . . 141.2(2) ?
C2A C1A N1A . . 110.0(3) ?
C2A C1A C11A . . 131.0(3) ?
N1A C1A C11A . . 118.2(3) ?
C2A C1A Rh1A . . 77.4(2) ?
N1A C1A Rh1A . . 71.64(19) ?
C11A C1A Rh1A . . 124.7(2) ?
C1A C2A C21A . . 125.1(3) ?
C1A C2A B1A . . 108.1(3) ?
C21A C2A B1A . . 126.8(3) ?
C1A C2A Rh1A . . 66.85(19) ?
C21A C2A Rh1A . . 128.2(2) ?
B1A C2A Rh1A . . 71.4(2) ?
N1A C3A B1A . . 109.9(3) ?
N1A C3A Rh1A . . 73.5(2) ?
B1A C3A Rh1A . . 77.4(2) ?
N1A C3A H3A . . 125.0 ?
B1A C3A H3A . . 125.0 ?
Rh1A C3A H3A . . 115.9 ?
C12A C11A C16A . . 118.2(3) ?
C12A C11A C1A . . 121.6(3) ?
C16A C11A C1A . . 120.2(3) ?
C13A C12A C11A . . 121.2(4) ?
C13A C12A H12A . . 119.4 ?
C11A C12A H12A . . 119.4 ?
C12A C13A C14A . . 120.1(4) ?
C12A C13A H13A . . 119.9 ?
C14A C13A H13A . . 119.9 ?
C15A C14A C13A . . 119.5(4) ?
C15A C14A H14A . . 120.3 ?
C13A C14A H14A . . 120.3 ?
C14A C15A C16A . . 120.5(4) ?
C14A C15A H15A . . 119.8 ?
C16A C15A H15A . . 119.8 ?
C15A C16A C11A . . 120.4(3) ?
C15A C16A H16A . . 119.8 ?
C11A C16A H16A . . 119.8 ?
C26A C21A C22A . . 117.8(3) ?
C26A C21A C2A . . 117.2(3) ?
C22A C21A C2A . . 124.9(3) ?
C23A C22A C21A . . 120.9(3) ?
C23A C22A H22A . . 119.6 ?
C21A C22A H22A . . 119.6 ?
C22A C23A C24A . . 120.6(4) ?
C22A C23A H23A . . 119.7 ?
C24A C23A H23A . . 119.7 ?
C23A C24A C25A . . 119.2(4) ?
C23A C24A H24A . . 120.4 ?
C25A C24A H24A . . 120.4 ?
C24A C25A C26A . . 120.2(4) ?
C24A C25A H25A . . 119.9 ?
C26A C25A H25A . . 119.9 ?
C25A C26A C21A . . 121.3(4) ?
C25A C26A H26A . . 119.4 ?
C21A C26A H26A . . 119.4 ?
C32A C31A C36A . . 113.9(3) ?
C32A C31A B1A . . 127.3(3) ?
C36A C31A B1A . . 118.8(3) ?
C33A C32A C31A . . 122.3(3) ?
C33A C32A C37A . . 111.4(3) ?
C31A C32A C37A . . 126.3(3) ?
C34A C33A C32A . . 121.3(4) ?
C34A C33A H33A . . 119.3 ?
C32A C33A H33A . . 119.3 ?
C33A C34A C35A . . 118.9(3) ?
C33A C34A C38A . . 120.5(4) ?
C35A C34A C38A . . 120.6(4) ?
C36A C35A C34A . . 119.7(4) ?
C36A C35A H35A . . 120.1 ?
C34A C35A H35A . . 120.1 ?
C35A C36A C31A . . 123.5(3) ?
C35A C36A C39A . . 114.8(3) ?
C31A C36A C39A . . 121.7(3) ?
F2A C37A F3A . . 106.4(3) ?
F2A C37A F1A . . 105.9(3) ?
F3A C37A F1A . . 104.9(3) ?
F2A C37A C32A . . 118.0(3) ?
F3A C37A C32A . . 109.9(3) ?
F1A C37A C32A . . 110.8(3) ?
F6A C38A F5A . . 107.6(4) ?
F6A C38A F4A . . 105.8(4) ?
F5A C38A F4A . . 104.6(4) ?
F6A C38A C34A . . 112.7(4) ?
F5A C38A C34A . . 113.4(3) ?
F4A C38A C34A . . 112.1(4) ?
F7A C39A F9A . . 105.8(3) ?
F7A C39A F8A . . 107.2(3) ?
F9A C39A F8A . . 105.4(3) ?
F7A C39A C36A . . 114.2(3) ?
F9A C39A C36A . . 111.8(3) ?
F8A C39A C36A . . 111.9(3) ?
C46A C41A C42A . . 121.8(4) ?
C46A C41A N1A . . 117.8(3) ?
C42A C41A N1A . . 120.4(4) ?
C43A C42A C41A . . 117.3(4) ?
C43A C42A C47A . . 119.6(4) ?
C41A C42A C47A . . 123.1(4) ?
C44A C43A C42A . . 122.0(4) ?
C44A C43A H43A . . 119.0 ?
C42A C43A H43A . . 119.0 ?
C43A C44A C45A . . 120.2(4) ?
C43A C44A H44A . . 119.9 ?
C45A C44A H44A . . 119.9 ?
C44A C45A C46A . . 120.5(4) ?
C44A C45A H45A . . 119.8 ?
C46A C45A H45A . . 119.8 ?
C41A C46A C45A . . 118.2(4) ?
C41A C46A C48A . . 123.1(3) ?
C45A C46A C48A . . 118.6(4) ?
C42A C47A H47A . . 109.5 ?
C42A C47A H47B . . 109.5 ?
H47A C47A H47B . . 109.5 ?
C42A C47A H47C . . 109.5 ?
H47A C47A H47C . . 109.5 ?
H47B C47A H47C . . 109.5 ?
C46A C48A H48A . . 109.5 ?
C46A C48A H48B . . 109.5 ?
H48A C48A H48B . . 109.5 ?
C46A C48A H48C . . 109.5 ?
H48A C48A H48C . . 109.5 ?
H48B C48A H48C . . 109.5 ?
C52A C51A C56A . . 105.8(3) ?
C52A C51A Rh1A . . 70.7(2) ?
C56A C51A Rh1A . . 97.4(2) ?
C52A C51A H51A . . 127.1 ?
C56A C51A H51A . . 127.1 ?
Rh1A C51A H51A . . 99.6 ?
C51A C52A C53A . . 106.1(3) ?
C51A C52A Rh1A . . 70.6(2) ?
C53A C52A Rh1A . . 98.4(2) ?
C51A C52A H52A . . 126.9 ?
C53A C52A H52A . . 126.9 ?
Rh1A C52A H52A . . 98.9 ?
C54A C53A C52A . . 98.7(3) ?
C54A C53A C57A . . 101.3(3) ?
C52A C53A C57A . . 101.4(3) ?
C54A C53A H53A . . 117.4 ?
C52A C53A H53A . . 117.4 ?
C57A C53A H53A . . 117.4 ?
C55A C54A C53A . . 106.5(3) ?
C55A C54A Rh1A . . 70.9(2) ?
C53A C54A Rh1A . . 97.1(2) ?
C55A C54A H54A . . 126.8 ?
C53A C54A H54A . . 126.8 ?
Rh1A C54A H54A . . 99.8 ?
C54A C55A C56A . . 105.9(4) ?
C54A C55A Rh1A . . 71.3(2) ?
C56A C55A Rh1A . . 96.2(2) ?
C54A C55A H55A . . 127.1 ?
C56A C55A H55A . . 127.1 ?
Rh1A C55A H55A . . 100.2 ?
C55A C56A C57A . . 101.4(3) ?
C55A C56A C51A . . 99.7(3) ?
C57A C56A C51A . . 101.4(3) ?
C55A C56A H56A . . 117.1 ?
C57A C56A H56A . . 117.1 ?
C51A C56A H56A . . 117.1 ?
C56A C57A C53A . . 94.0(3) ?
C56A C57A H57A . . 112.9 ?
C53A C57A H57A . . 112.9 ?
C56A C57A H57B . . 112.9 ?
C53A C57A H57B . . 112.9 ?
H57A C57A H57B . . 110.3 ?
C55B Rh1B C54B . . 38.83(14) ?
C55B Rh1B C51B . . 66.89(15) ?
C54B Rh1B C51B . . 79.24(15) ?
C55B Rh1B C52B . . 79.20(15) ?
C54B Rh1B C52B . . 65.64(15) ?
C51B Rh1B C52B . . 37.84(15) ?
C55B Rh1B C3B . . 108.45(14) ?
C54B Rh1B C3B . . 114.48(14) ?
C51B Rh1B C3B . . 153.16(14) ?
C52B Rh1B C3B . . 168.24(14) ?
C55B Rh1B N1B . . 122.07(13) ?
C54B Rh1B N1B . . 148.00(13) ?
C51B Rh1B N1B . . 121.06(13) ?
C52B Rh1B N1B . . 145.70(13) ?
C3B Rh1B N1B . . 37.10(11) ?
C55B Rh1B C1B . . 155.90(14) ?
C54B Rh1B C1B . . 164.35(14) ?
C51B Rh1B C1B . . 110.39(14) ?
C52B Rh1B C1B . . 114.03(14) ?
C3B Rh1B C1B . . 62.38(13) ?
N1B Rh1B C1B . . 36.97(11) ?
C55B Rh1B C2B . . 162.35(13) ?
C54B Rh1B C2B . . 128.52(14) ?
C51B Rh1B C2B . . 128.49(14) ?
C52B Rh1B C2B . . 107.83(14) ?
C3B Rh1B C2B . . 62.30(13) ?
N1B Rh1B C2B . . 60.74(11) ?
C1B Rh1B C2B . . 35.84(12) ?
C55B Rh1B B1B . . 126.10(15) ?
C54B Rh1B B1B . . 105.48(15) ?
C51B Rh1B B1B . . 164.22(15) ?
C52B Rh1B B1B . . 129.96(15) ?
C3B Rh1B B1B . . 38.30(13) ?
N1B Rh1B B1B . . 62.26(12) ?
C1B Rh1B B1B . . 61.97(14) ?
C2B Rh1B B1B . . 37.25(13) ?
C3B B1B C2B . . 102.5(3) ?
C3B B1B C31B . . 126.5(3) ?
C2B B1B C31B . . 130.8(3) ?
C3B B1B Rh1B . . 63.79(19) ?
C2B B1B Rh1B . . 70.9(2) ?
C31B B1B Rh1B . . 131.6(3) ?
C3B N1B C1B . . 108.5(3) ?
C3B N1B C41B . . 125.2(3) ?
C1B N1B C41B . . 123.4(3) ?
C3B N1B Rh1B . . 69.84(18) ?
C1B N1B Rh1B . . 71.65(18) ?
C41B N1B Rh1B . . 139.7(2) ?
N1B C1B C2B . . 110.3(3) ?
N1B C1B C11B . . 118.8(3) ?
C2B C1B C11B . . 130.0(3) ?
N1B C1B Rh1B . . 71.38(18) ?
C2B C1B Rh1B . . 77.4(2) ?
C11B C1B Rh1B . . 125.8(2) ?
C1B C2B C21B . . 122.6(3) ?
C1B C2B B1B . . 108.0(3) ?
C21B C2B B1B . . 129.4(3) ?
C1B C2B Rh1B . . 66.79(19) ?
C21B C2B Rh1B . . 127.9(2) ?
B1B C2B Rh1B . . 71.9(2) ?
N1B C3B B1B . . 109.9(3) ?
N1B C3B Rh1B . . 73.06(19) ?
B1B C3B Rh1B . . 77.9(2) ?
N1B C3B H3B . . 125.0 ?
B1B C3B H3B . . 125.0 ?
Rh1B C3B H3B . . 115.9 ?
C16B C11B C12B . . 118.8(3) ?
C16B C11B C1B . . 120.1(3) ?
C12B C11B C1B . . 121.1(3) ?
C13B C12B C11B . . 120.5(4) ?
C13B C12B H12B . . 119.8 ?
C11B C12B H12B . . 119.8 ?
C14B C13B C12B . . 120.3(4) ?
C14B C13B H13B . . 119.9 ?
C12B C13B H13B . . 119.9 ?
C13B C14B C15B . . 119.8(4) ?
C13B C14B H14B . . 120.1 ?
C15B C14B H14B . . 120.1 ?
C16B C15B C14B . . 119.5(4) ?
C16B C15B H15B . . 120.2 ?
C14B C15B H15B . . 120.2 ?
C15B C16B C11B . . 121.1(4) ?
C15B C16B H16B . . 119.4 ?
C11B C16B H16B . . 119.4 ?
C22B C21B C26B . . 117.9(3) ?
C22B C21B C2B . . 124.0(3) ?
C26B C21B C2B . . 118.1(3) ?
C23B C22B C21B . . 121.1(4) ?
C23B C22B H22B . . 119.4 ?
C21B C22B H22B . . 119.4 ?
C24B C23B C22B . . 120.3(4) ?
C24B C23B H23B . . 119.8 ?
C22B C23B H23B . . 119.8 ?
C23B C24B C25B . . 119.4(4) ?
C23B C24B H24B . . 120.3 ?
C25B C24B H24B . . 120.3 ?
C24B C25B C26B . . 120.2(4) ?
C24B C25B H25B . . 119.9 ?
C26B C25B H25B . . 119.9 ?
C25B C26B C21B . . 121.0(4) ?
C25B C26B H26B . . 119.5 ?
C21B C26B H26B . . 119.5 ?
C36B C31B C32B . . 113.3(3) ?
C36B C31B B1B . . 128.2(3) ?
C32B C31B B1B . . 118.5(3) ?
C33B C32B C31B . . 123.5(3) ?
C33B C32B C37B . . 114.8(3) ?
C31B C32B C37B . . 121.7(3) ?
C32B C33B C34B . . 120.0(4) ?
C32B C33B H33B . . 120.0 ?
C34B C33B H33B . . 120.0 ?
C35B C34B C33B . . 119.2(3) ?
C35B C34B C38B . . 121.2(3) ?
C33B C34B C38B . . 119.5(3) ?
C34B C35B C36B . . 120.3(3) ?
C34B C35B H35B . . 119.9 ?
C36B C35B H35B . . 119.9 ?
C35B C36B C31B . . 123.5(3) ?
C35B C36B C39B . . 110.8(3) ?
C31B C36B C39B . . 125.7(3) ?
F2B C37B F1B . . 107.1(3) ?
F2B C37B F3B . . 106.0(3) ?
F1B C37B F3B . . 105.1(3) ?
F2B C37B C32B . . 113.1(3) ?
F1B C37B C32B . . 112.9(3) ?
F3B C37B C32B . . 112.1(3) ?
F4B C38B F5B . . 106.6(3) ?
F4B C38B F6B . . 107.6(4) ?
F5B C38B F6B . . 104.9(4) ?
F4B C38B C34B . . 112.5(4) ?
F5B C38B C34B . . 112.5(3) ?
F6B C38B C34B . . 112.4(3) ?
F9B C39B F7B . . 106.5(3) ?
F9B C39B F8B . . 106.8(3) ?
F7B C39B F8B . . 105.3(3) ?
F9B C39B C36B . . 117.1(3) ?
F7B C39B C36B . . 109.5(3) ?
F8B C39B C36B . . 110.9(3) ?
C46B C41B C42B . . 121.5(3) ?
C46B C41B N1B . . 117.3(3) ?
C42B C41B N1B . . 121.2(3) ?
C43B C42B C41B . . 117.8(4) ?
C43B C42B C47B . . 119.3(4) ?
C41B C42B C47B . . 122.9(3) ?
C44B C43B C42B . . 121.0(4) ?
C44B C43B H43B . . 119.5 ?
C42B C43B H43B . . 119.5 ?
C45B C44B C43B . . 120.6(4) ?
C45B C44B H44B . . 119.7 ?
C43B C44B H44B . . 119.7 ?
C44B C45B C46B . . 120.7(4) ?
C44B C45B H45B . . 119.6 ?
C46B C45B H45B . . 119.6 ?
C45B C46B C41B . . 118.3(4) ?
C45B C46B C48B . . 118.7(4) ?
C41B C46B C48B . . 123.0(3) ?
C42B C47B H47D . . 109.5 ?
C42B C47B H47E . . 109.5 ?
H47D C47B H47E . . 109.5 ?
C42B C47B H47F . . 109.5 ?
H47D C47B H47F . . 109.5 ?
H47E C47B H47F . . 109.5 ?
C46B C48B H48D . . 109.5 ?
C46B C48B H48E . . 109.5 ?
H48D C48B H48E . . 109.5 ?
C46B C48B H48F . . 109.5 ?
H48D C48B H48F . . 109.5 ?
H48E C48B H48F . . 109.5 ?
C52B C51B C56B . . 105.8(3) ?
C52B C51B Rh1B . . 71.2(2) ?
C56B C51B Rh1B . . 96.0(2) ?
C52B C51B H51B . . 127.1 ?
C56B C51B H51B . . 127.1 ?
Rh1B C51B H51B . . 100.4 ?
C51B C52B C53B . . 106.9(3) ?
C51B C52B Rh1B . . 70.9(2) ?
C53B C52B Rh1B . . 97.4(2) ?
C51B C52B H52B . . 126.6 ?
C53B C52B H52B . . 126.6 ?
Rh1B C52B H52B . . 99.5 ?
C52B C53B C54B . . 98.6(3) ?
C52B C53B C57B . . 101.1(3) ?
C54B C53B C57B . . 101.3(3) ?
C52B C53B H53B . . 117.5 ?
C54B C53B H53B . . 117.5 ?
C57B C53B H53B . . 117.5 ?
C55B C54B C53B . . 106.4(3) ?
C55B C54B Rh1B . . 70.0(2) ?
C53B C54B Rh1B . . 98.3(2) ?
C55B C54B H54B . . 126.8 ?
C53B C54B H54B . . 126.8 ?
Rh1B C54B H54B . . 99.5 ?
C54B C55B C56B . . 105.6(3) ?
C54B C55B Rh1B . . 71.1(2) ?
C56B C55B Rh1B . . 97.5(2) ?
C54B C55B H55B . . 127.2 ?
C56B C55B H55B . . 127.2 ?
Rh1B C55B H55B . . 99.2 ?
C57B C56B C55B . . 101.4(3) ?
C57B C56B C51B . . 100.9(3) ?
C55B C56B C51B . . 99.5(3) ?
C57B C56B H56B . . 117.3 ?
C55B C56B H56B . . 117.3 ?
C51B C56B H56B . . 117.3 ?
C56B C57B C53B . . 94.4(3) ?
C56B C57B H57C . . 112.8 ?
C53B C57B H57C . . 112.8 ?
C56B C57B H57D . . 112.8 ?
C53B C57B H57D . . 112.8 ?
H57C C57B H57D . . 110.3 ?
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
Rh1A C51A . 2.127(4) ?
Rh1A C52A . 2.127(4) ?
Rh1A C55A . 2.163(4) ?
Rh1A C54A . 2.168(4) ?
Rh1A C3A . 2.201(4) ?
Rh1A C1A . 2.245(4) ?
Rh1A N1A . 2.251(3) ?
Rh1A C2A . 2.383(3) ?
Rh1A B1A . 2.386(4) ?
B1A C3A . 1.518(5) ?
B1A C2A . 1.528(5) ?
B1A C31A . 1.608(5) ?
N1A C3A . 1.409(5) ?
N1A C1A . 1.433(5) ?
N1A C41A . 1.452(5) ?
C1A C2A . 1.428(5) ?
C1A C11A . 1.483(5) ?
C2A C21A . 1.477(5) ?
C3A H3A . 0.95 ?
C11A C12A . 1.395(5) ?
C11A C16A . 1.402(5) ?
C12A C13A . 1.381(5) ?
C12A H12A . 0.95 ?
C13A C14A . 1.388(6) ?
C13A H13A . 0.95 ?
C14A C15A . 1.386(5) ?
C14A H14A . 0.95 ?
C15A C16A . 1.388(5) ?
C15A H15A . 0.95 ?
C16A H16A . 0.95 ?
C21A C26A . 1.394(5) ?
C21A C22A . 1.400(5) ?
C22A C23A . 1.384(5) ?
C22A H22A . 0.95 ?
C23A C24A . 1.386(6) ?
C23A H23A . 0.95 ?
C24A C25A . 1.387(6) ?
C24A H24A . 0.95 ?
C25A C26A . 1.389(5) ?
C25A H25A . 0.95 ?
C26A H26A . 0.95 ?
C31A C32A . 1.414(5) ?
C31A C36A . 1.427(5) ?
C32A C33A . 1.398(5) ?
C32A C37A . 1.503(5) ?
C33A C34A . 1.371(5) ?
C33A H33A . 0.95 ?
C34A C35A . 1.393(5) ?
C34A C38A . 1.489(5) ?
C35A C36A . 1.387(5) ?
C35A H35A . 0.95 ?
C36A C39A . 1.515(5) ?
C37A F2A . 1.321(4) ?
C37A F3A . 1.352(4) ?
C37A F1A . 1.360(4) ?
C38A F6A . 1.320(5) ?
C38A F5A . 1.320(5) ?
C38A F4A . 1.331(5) ?
C39A F7A . 1.338(4) ?
C39A F9A . 1.344(4) ?
C39A F8A . 1.345(4) ?
C41A C46A . 1.393(6) ?
C41A C42A . 1.411(5) ?
C42A C43A . 1.396(6) ?
C42A C47A . 1.497(6) ?
C43A C44A . 1.362(7) ?
C43A H43A . 0.95 ?
C44A C45A . 1.389(6) ?
C44A H44A . 0.95 ?
C45A C46A . 1.402(6) ?
C45A H45A . 0.95 ?
C46A C48A . 1.511(6) ?
C47A H47A . 0.98 ?
C47A H47B . 0.98 ?
C47A H47C . 0.98 ?
C48A H48A . 0.98 ?
C48A H48B . 0.98 ?
C48A H48C . 0.98 ?
C51A C52A . 1.410(6) ?
C51A C56A . 1.544(5) ?
C51A H51A . 0.95 ?
C52A C53A . 1.544(5) ?
C52A H52A . 0.95 ?
C53A C54A . 1.533(5) ?
C53A C57A . 1.550(5) ?
C53A H53A . 1.0 ?
C54A C55A . 1.404(6) ?
C54A H54A . 0.95 ?
C55A C56A . 1.538(6) ?
C55A H55A . 0.95 ?
C56A C57A . 1.539(6) ?
C56A H56A . 1.0 ?
C57A H57A . 0.99 ?
C57A H57B . 0.99 ?
Rh1B C55B . 2.122(4) ?
Rh1B C54B . 2.137(4) ?
Rh1B C51B . 2.156(4) ?
Rh1B C52B . 2.160(4) ?
Rh1B C3B . 2.205(4) ?
Rh1B N1B . 2.247(3) ?
Rh1B C1B . 2.251(3) ?
Rh1B C2B . 2.390(3) ?
Rh1B B1B . 2.403(4) ?
B1B C3B . 1.523(5) ?
B1B C2B . 1.531(5) ?
B1B C31B . 1.610(5) ?
N1B C3B . 1.417(4) ?
N1B C1B . 1.426(4) ?
N1B C41B . 1.447(4) ?
C1B C2B . 1.434(5) ?
C1B C11B . 1.485(5) ?
C2B C21B . 1.483(5) ?
C3B H3B . 0.95 ?
C11B C16B . 1.390(5) ?
C11B C12B . 1.396(5) ?
C12B C13B . 1.385(5) ?
C12B H12B . 0.95 ?
C13B C14B . 1.385(5) ?
C13B H13B . 0.95 ?
C14B C15B . 1.396(6) ?
C14B H14B . 0.95 ?
C15B C16B . 1.386(5) ?
C15B H15B . 0.95 ?
C16B H16B . 0.95 ?
C21B C22B . 1.392(5) ?
C21B C26B . 1.396(5) ?
C22B C23B . 1.390(5) ?
C22B H22B . 0.95 ?
C23B C24B . 1.383(6) ?
C23B H23B . 0.95 ?
C24B C25B . 1.387(6) ?
C24B H24B . 0.95 ?
C25B C26B . 1.391(5) ?
C25B H25B . 0.95 ?
C26B H26B . 0.95 ?
C31B C36B . 1.412(5) ?
C31B C32B . 1.428(5) ?
C32B C33B . 1.385(5) ?
C32B C37B . 1.507(5) ?
C33B C34B . 1.385(5) ?
C33B H33B . 0.95 ?
C34B C35B . 1.376(5) ?
C34B C38B . 1.498(5) ?
C35B C36B . 1.393(5) ?
C35B H35B . 0.95 ?
C36B C39B . 1.515(5) ?
C37B F2B . 1.339(5) ?
C37B F1B . 1.346(5) ?
C37B F3B . 1.349(4) ?
C38B F4B . 1.323(5) ?
C38B F5B . 1.338(5) ?
C38B F6B . 1.342(5) ?
C39B F9B . 1.320(4) ?
C39B F7B . 1.352(4) ?
C39B F8B . 1.354(4) ?
C41B C46B . 1.404(5) ?
C41B C42B . 1.406(5) ?
C42B C43B . 1.391(5) ?
C42B C47B . 1.503(6) ?
C43B C44B . 1.381(6) ?
C43B H43B . 0.95 ?
C44B C45B . 1.374(6) ?
C44B H44B . 0.95 ?
C45B C46B . 1.392(5) ?
C45B H45B . 0.95 ?
C46B C48B . 1.501(5) ?
C47B H47D . 0.98 ?
C47B H47E . 0.98 ?
C47B H47F . 0.98 ?
C48B H48D . 0.98 ?
C48B H48E . 0.98 ?
C48B H48F . 0.98 ?
C51B C52B . 1.400(6) ?
C51B C56B . 1.546(5) ?
C51B H51B . 0.95 ?
C52B C53B . 1.535(5) ?
C52B H52B . 0.95 ?
C53B C54B . 1.537(5) ?
C53B C57B . 1.545(6) ?
C53B H53B . 1.0 ?
C54B C55B . 1.416(5) ?
C54B H54B . 0.95 ?
C55B C56B . 1.543(5) ?
C55B H55B . 0.95 ?
C56B C57B . 1.541(6) ?
C56B H56B . 1.0 ?
C57B H57C . 0.99 ?
C57B H57D . 0.99 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3A N1A C1A C2A . . . . -8.7(4) ?
C41A N1A C1A C2A . . . . 151.3(3) ?
Rh1A N1A C1A C2A . . . . -68.5(3) ?
C3A N1A C1A C11A . . . . -179.9(3) ?
C41A N1A C1A C11A . . . . -20.0(5) ?
Rh1A N1A C1A C11A . . . . 120.2(3) ?
C3A N1A C1A Rh1A . . . . 59.8(2) ?
C41A N1A C1A Rh1A . . . . -140.2(3) ?
N1A C1A C2A C21A . . . . -173.7(3) ?
C11A C1A C2A C21A . . . . -3.9(6) ?
Rh1A C1A C2A C21A . . . . 121.5(3) ?
N1A C1A C2A B1A . . . . 5.1(4) ?
C11A C1A C2A B1A . . . . 174.9(4) ?
Rh1A C1A C2A B1A . . . . -59.7(3) ?
N1A C1A C2A Rh1A . . . . 64.9(2) ?
C11A C1A C2A Rh1A . . . . -125.4(4) ?
C3A B1A C2A C1A . . . . 0.1(4) ?
C31A B1A C2A C1A . . . . -174.9(4) ?
Rh1A B1A C2A C1A . . . . 56.9(2) ?
C3A B1A C2A C21A . . . . 178.9(3) ?
C31A B1A C2A C21A . . . . 3.9(6) ?
Rh1A B1A C2A C21A . . . . -124.3(4) ?
C3A B1A C2A Rh1A . . . . -56.8(2) ?
C31A B1A C2A Rh1A . . . . 128.2(4) ?
C1A N1A C3A B1A . . . . 8.7(4) ?
C41A N1A C3A B1A . . . . -151.9(3) ?
Rh1A N1A C3A B1A . . . . 69.6(3) ?
C1A N1A C3A Rh1A . . . . -60.8(2) ?
C41A N1A C3A Rh1A . . . . 138.6(3) ?
C2A B1A C3A N1A . . . . -5.4(4) ?
C31A B1A C3A N1A . . . . 170.2(3) ?
Rh1A B1A C3A N1A . . . . -67.0(2) ?
C2A B1A C3A Rh1A . . . . 61.6(2) ?
C31A B1A C3A Rh1A . . . . -122.8(3) ?
C2A C1A C11A C12A . . . . 151.7(4) ?
N1A C1A C11A C12A . . . . -39.3(5) ?
Rh1A C1A C11A C12A . . . . 47.1(5) ?
C2A C1A C11A C16A . . . . -31.3(6) ?
N1A C1A C11A C16A . . . . 137.8(4) ?
Rh1A C1A C11A C16A . . . . -135.8(3) ?
C16A C11A C12A C13A . . . . -2.6(6) ?
C1A C11A C12A C13A . . . . 174.6(4) ?
C11A C12A C13A C14A . . . . 1.6(6) ?
C12A C13A C14A C15A . . . . 0.6(6) ?
C13A C14A C15A C16A . . . . -1.8(6) ?
C14A C15A C16A C11A . . . . 0.8(6) ?
C12A C11A C16A C15A . . . . 1.4(6) ?
C1A C11A C16A C15A . . . . -175.8(3) ?
C1A C2A C21A C26A . . . . 136.6(4) ?
B1A C2A C21A C26A . . . . -42.0(5) ?
Rh1A C2A C21A C26A . . . . -136.7(3) ?
C1A C2A C21A C22A . . . . -44.4(6) ?
B1A C2A C21A C22A . . . . 137.0(4) ?
Rh1A C2A C21A C22A . . . . 42.3(5) ?
C26A C21A C22A C23A . . . . 1.0(5) ?
C2A C21A C22A C23A . . . . -178.0(3) ?
C21A C22A C23A C24A . . . . -0.7(6) ?
C22A C23A C24A C25A . . . . 0.1(6) ?
C23A C24A C25A C26A . . . . 0.2(6) ?
C24A C25A C26A C21A . . . . 0.1(6) ?
C22A C21A C26A C25A . . . . -0.7(6) ?
C2A C21A C26A C25A . . . . 178.4(4) ?
C3A B1A C31A C32A . . . . 124.9(4) ?
C2A B1A C31A C32A . . . . -61.0(6) ?
Rh1A B1A C31A C32A . . . . 41.2(5) ?
C3A B1A C31A C36A . . . . -52.4(5) ?
C2A B1A C31A C36A . . . . 121.8(4) ?
Rh1A B1A C31A C36A . . . . -136.0(3) ?
C36A C31A C32A C33A . . . . 6.2(5) ?
B1A C31A C32A C33A . . . . -171.1(3) ?
C36A C31A C32A C37A . . . . -171.8(3) ?
B1A C31A C32A C37A . . . . 10.9(6) ?
C31A C32A C33A C34A . . . . -2.1(6) ?
C37A C32A C33A C34A . . . . 176.1(3) ?
C32A C33A C34A C35A . . . . -2.4(6) ?
C32A C33A C34A C38A . . . . 177.9(4) ?
C33A C34A C35A C36A . . . . 2.3(6) ?
C38A C34A C35A C36A . . . . -178.0(4) ?
C34A C35A C36A C31A . . . . 2.3(6) ?
C34A C35A C36A C39A . . . . -175.5(3) ?
C32A C31A C36A C35A . . . . -6.4(5) ?
B1A C31A C36A C35A . . . . 171.2(3) ?
C32A C31A C36A C39A . . . . 171.4(3) ?
B1A C31A C36A C39A . . . . -11.0(5) ?
C33A C32A C37A F2A . . . . 180.0(3) ?
C31A C32A C37A F2A . . . . -1.8(6) ?
C33A C32A C37A F3A . . . . -57.8(4) ?
C31A C32A C37A F3A . . . . 120.4(4) ?
C33A C32A C37A F1A . . . . 57.7(4) ?
C31A C32A C37A F1A . . . . -124.1(4) ?
C33A C34A C38A F6A . . . . 22.9(6) ?
C35A C34A C38A F6A . . . . -156.8(4) ?
C33A C34A C38A F5A . . . . 145.5(4) ?
C35A C34A C38A F5A . . . . -34.2(6) ?
C33A C34A C38A F4A . . . . -96.3(5) ?
C35A C34A C38A F4A . . . . 83.9(5) ?
C35A C36A C39A F7A . . . . -101.9(4) ?
C31A C36A C39A F7A . . . . 80.2(4) ?
C35A C36A C39A F9A . . . . 18.3(5) ?
C31A C36A C39A F9A . . . . -159.7(3) ?
C35A C36A C39A F8A . . . . 136.2(3) ?
C31A C36A C39A F8A . . . . -41.7(5) ?
C3A N1A C41A C46A . . . . 99.6(4) ?
C1A N1A C41A C46A . . . . -57.7(5) ?
Rh1A N1A C41A C46A . . . . -162.4(3) ?
C3A N1A C41A C42A . . . . -77.8(5) ?
C1A N1A C41A C42A . . . . 124.9(4) ?
Rh1A N1A C41A C42A . . . . 20.1(6) ?
C46A C41A C42A C43A . . . . 1.4(6) ?
N1A C41A C42A C43A . . . . 178.7(3) ?
C46A C41A C42A C47A . . . . -178.8(4) ?
N1A C41A C42A C47A . . . . -1.4(6) ?
C41A C42A C43A C44A . . . . -0.4(6) ?
C47A C42A C43A C44A . . . . 179.7(4) ?
C42A C43A C44A C45A . . . . -0.4(7) ?
C43A C44A C45A C46A . . . . 0.2(7) ?
C42A C41A C46A C45A . . . . -1.5(6) ?
N1A C41A C46A C45A . . . . -178.9(3) ?
C42A C41A C46A C48A . . . . 176.7(4) ?
N1A C41A C46A C48A . . . . -0.7(6) ?
C44A C45A C46A C41A . . . . 0.7(6) ?
C44A C45A C46A C48A . . . . -177.6(4) ?
C56A C51A C52A C53A . . . . -0.9(4) ?
Rh1A C51A C52A C53A . . . . -93.4(3) ?
C56A C51A C52A Rh1A . . . . 92.5(3) ?
C51A C52A C53A C54A . . . . 70.9(4) ?
Rh1A C52A C53A C54A . . . . -1.3(3) ?
C51A C52A C53A C57A . . . . -32.6(4) ?
Rh1A C52A C53A C57A . . . . -104.8(3) ?
C52A C53A C54A C55A . . . . -70.8(4) ?
C57A C53A C54A C55A . . . . 32.7(4) ?
C52A C53A C54A Rh1A . . . . 1.3(3) ?
C57A C53A C54A Rh1A . . . . 104.8(3) ?
C53A C54A C55A C56A . . . . 0.7(4) ?
Rh1A C54A C55A C56A . . . . -91.2(3) ?
C53A C54A C55A Rh1A . . . . 91.9(3) ?
C54A C55A C56A C57A . . . . -34.1(4) ?
Rh1A C55A C56A C57A . . . . -106.3(3) ?
C54A C55A C56A C51A . . . . 69.8(4) ?
Rh1A C55A C56A C51A . . . . -2.5(3) ?
C52A C51A C56A C55A . . . . -69.4(4) ?
Rh1A C51A C56A C55A . . . . 2.5(3) ?
C52A C51A C56A C57A . . . . 34.4(4) ?
Rh1A C51A C56A C57A . . . . 106.4(3) ?
C55A C56A C57A C53A . . . . 51.1(3) ?
C51A C56A C57A C53A . . . . -51.4(3) ?
C54A C53A C57A C56A . . . . -50.6(3) ?
C52A C53A C57A C56A . . . . 50.8(3) ?
C3B N1B C1B C2B . . . . 7.8(4) ?
C41B N1B C1B C2B . . . . -153.7(3) ?
Rh1B N1B C1B C2B . . . . 68.2(2) ?
C3B N1B C1B C11B . . . . 178.3(3) ?
C41B N1B C1B C11B . . . . 16.8(5) ?
Rh1B N1B C1B C11B . . . . -121.3(3) ?
C3B N1B C1B Rh1B . . . . -60.4(2) ?
C41B N1B C1B Rh1B . . . . 138.1(3) ?
N1B C1B C2B C21B . . . . 174.3(3) ?
C11B C1B C2B C21B . . . . 5.3(6) ?
Rh1B C1B C2B C21B . . . . -121.3(3) ?
N1B C1B C2B B1B . . . . -4.1(4) ?
C11B C1B C2B B1B . . . . -173.2(4) ?
Rh1B C1B C2B B1B . . . . 60.3(2) ?
N1B C1B C2B Rh1B . . . . -64.4(2) ?
C11B C1B C2B Rh1B . . . . 126.5(4) ?
C3B B1B C2B C1B . . . . -0.9(4) ?
C31B B1B C2B C1B . . . . 174.0(4) ?
Rh1B B1B C2B C1B . . . . -57.1(2) ?
C3B B1B C2B C21B . . . . -179.2(3) ?
C31B B1B C2B C21B . . . . -4.4(6) ?
Rh1B B1B C2B C21B . . . . 124.6(4) ?
C3B B1B C2B Rh1B . . . . 56.2(2) ?
C31B B1B C2B Rh1B . . . . -128.9(4) ?
C1B N1B C3B B1B . . . . -8.4(4) ?
C41B N1B C3B B1B . . . . 152.7(3) ?
Rh1B N1B C3B B1B . . . . -69.9(3) ?
C1B N1B C3B Rh1B . . . . 61.5(2) ?
C41B N1B C3B Rh1B . . . . -137.3(3) ?
C2B B1B C3B N1B . . . . 5.6(4) ?
C31B B1B C3B N1B . . . . -169.5(3) ?
Rh1B B1B C3B N1B . . . . 66.8(2) ?
C2B B1B C3B Rh1B . . . . -61.1(2) ?
C31B B1B C3B Rh1B . . . . 123.7(4) ?
N1B C1B C11B C16B . . . . -128.1(4) ?
C2B C1B C11B C16B . . . . 40.2(6) ?
Rh1B C1B C11B C16B . . . . 144.9(3) ?
N1B C1B C11B C12B . . . . 50.2(5) ?
C2B C1B C11B C12B . . . . -141.6(4) ?
Rh1B C1B C11B C12B . . . . -36.9(5) ?
C16B C11B C12B C13B . . . . -0.5(5) ?
C1B C11B C12B C13B . . . . -178.7(3) ?
C11B C12B C13B C14B . . . . 0.8(6) ?
C12B C13B C14B C15B . . . . -0.2(6) ?
C13B C14B C15B C16B . . . . -0.9(6) ?
C14B C15B C16B C11B . . . . 1.3(6) ?
C12B C11B C16B C15B . . . . -0.6(5) ?
C1B C11B C16B C15B . . . . 177.7(3) ?
C1B C2B C21B C22B . . . . 42.8(5) ?
B1B C2B C21B C22B . . . . -139.1(4) ?
Rh1B C2B C21B C22B . . . . -41.7(5) ?
C1B C2B C21B C26B . . . . -136.8(4) ?
B1B C2B C21B C26B . . . . 41.3(5) ?
Rh1B C2B C21B C26B . . . . 138.7(3) ?
C26B C21B C22B C23B . . . . 1.6(5) ?
C2B C21B C22B C23B . . . . -178.0(3) ?
C21B C22B C23B C24B . . . . -0.8(6) ?
C22B C23B C24B C25B . . . . -0.4(6) ?
C23B C24B C25B C26B . . . . 0.8(6) ?
C24B C25B C26B C21B . . . . 0.0(6) ?
C22B C21B C26B C25B . . . . -1.2(5) ?
C2B C21B C26B C25B . . . . 178.4(3) ?
C3B B1B C31B C36B . . . . -124.1(4) ?
C2B B1B C31B C36B . . . . 62.2(6) ?
Rh1B B1B C31B C36B . . . . -38.6(6) ?
C3B B1B C31B C32B . . . . 54.7(5) ?
C2B B1B C31B C32B . . . . -119.1(4) ?
Rh1B B1B C31B C32B . . . . 140.2(3) ?
C36B C31B C32B C33B . . . . 4.9(5) ?
B1B C31B C32B C33B . . . . -174.0(3) ?
C36B C31B C32B C37B . . . . -173.4(3) ?
B1B C31B C32B C37B . . . . 7.7(5) ?
C31B C32B C33B C34B . . . . -1.6(6) ?
C37B C32B C33B C34B . . . . 176.8(3) ?
C32B C33B C34B C35B . . . . -2.8(6) ?
C32B C33B C34B C38B . . . . -180.0(4) ?
C33B C34B C35B C36B . . . . 3.4(6) ?
C38B C34B C35B C36B . . . . -179.4(4) ?
C34B C35B C36B C31B . . . . 0.3(6) ?
C34B C35B C36B C39B . . . . -179.2(3) ?
C32B C31B C36B C35B . . . . -4.3(5) ?
B1B C31B C36B C35B . . . . 174.5(4) ?
C32B C31B C36B C39B . . . . 175.2(3) ?
B1B C31B C36B C39B . . . . -6.0(6) ?
C33B C32B C37B F2B . . . . 102.2(4) ?
C31B C32B C37B F2B . . . . -79.4(4) ?
C33B C32B C37B F1B . . . . -136.0(3) ?
C31B C32B C37B F1B . . . . 42.5(5) ?
C33B C32B C37B F3B . . . . -17.6(5) ?
C31B C32B C37B F3B . . . . 160.9(3) ?
C35B C34B C38B F4B . . . . 117.3(4) ?
C33B C34B C38B F4B . . . . -65.6(5) ?
C35B C34B C38B F5B . . . . -122.4(4) ?
C33B C34B C38B F5B . . . . 54.7(5) ?
C35B C34B C38B F6B . . . . -4.3(6) ?
C33B C34B C38B F6B . . . . 172.9(4) ?
C35B C36B C39B F9B . . . . 171.6(3) ?
C31B C36B C39B F9B . . . . -8.0(6) ?
C35B C36B C39B F7B . . . . 50.2(4) ?
C31B C36B C39B F7B . . . . -129.3(4) ?
C35B C36B C39B F8B . . . . -65.5(4) ?
C31B C36B C39B F8B . . . . 115.0(4) ?
C3B N1B C41B C46B . . . . -96.7(4) ?
C1B N1B C41B C46B . . . . 61.7(5) ?
Rh1B N1B C41B C46B . . . . 163.0(3) ?
C3B N1B C41B C42B . . . . 82.4(5) ?
C1B N1B C41B C42B . . . . -119.2(4) ?
Rh1B N1B C41B C42B . . . . -18.0(6) ?
C46B C41B C42B C43B . . . . -2.6(6) ?
N1B C41B C42B C43B . . . . 178.3(3) ?
C46B C41B C42B C47B . . . . 178.5(4) ?
N1B C41B C42B C47B . . . . -0.6(6) ?
C41B C42B C43B C44B . . . . -0.2(6) ?
C47B C42B C43B C44B . . . . 178.7(4) ?
C42B C43B C44B C45B . . . . 1.7(6) ?
C43B C44B C45B C46B . . . . -0.4(6) ?
C44B C45B C46B C41B . . . . -2.4(6) ?
C44B C45B C46B C48B . . . . 176.5(4) ?
C42B C41B C46B C45B . . . . 3.9(6) ?
N1B C41B C46B C45B . . . . -177.0(3) ?
C42B C41B C46B C48B . . . . -174.9(4) ?
N1B C41B C46B C48B . . . . 4.2(5) ?
C56B C51B C52B C53B . . . . -1.1(4) ?
Rh1B C51B C52B C53B . . . . -92.2(3) ?
C56B C51B C52B Rh1B . . . . 91.1(3) ?
C51B C52B C53B C54B . . . . 71.1(4) ?
Rh1B C52B C53B C54B . . . . -1.2(3) ?
C51B C52B C53B C57B . . . . -32.3(4) ?
Rh1B C52B C53B C57B . . . . -104.6(3) ?
C52B C53B C54B C55B . . . . -70.3(4) ?
C57B C53B C54B C55B . . . . 32.9(4) ?
C52B C53B C54B Rh1B . . . . 1.2(3) ?
C57B C53B C54B Rh1B . . . . 104.4(3) ?
C53B C54B C55B C56B . . . . 0.4(4) ?
Rh1B C54B C55B C56B . . . . -92.7(3) ?
C53B C54B C55B Rh1B . . . . 93.1(3) ?
C54B C55B C56B C57B . . . . -33.6(4) ?
Rh1B C55B C56B C57B . . . . -106.0(3) ?
C54B C55B C56B C51B . . . . 69.7(4) ?
Rh1B C55B C56B C51B . . . . -2.7(3) ?
C52B C51B C56B C57B . . . . 34.2(4) ?
Rh1B C51B C56B C57B . . . . 106.4(3) ?
C52B C51B C56B C55B . . . . -69.5(4) ?
Rh1B C51B C56B C55B . . . . 2.7(3) ?
C55B C56B C57B C53B . . . . 51.0(3) ?
C51B C56B C57B C53B . . . . -51.2(3) ?
C52B C53B C57B C56B . . . . 50.5(4) ?
C54B C53B C57B C56B . . . . -50.7(3) ?
