#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:47:13 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/35/7703530.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_7703530
loop_
_publ_author_name
'Frogley, Benjamin J.'
'Hill, Anthony F.'
_publ_section_title
;
 Metal coordination to bipyridyl carbynes.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3272
_journal_page_last               3283
_journal_paper_doi               10.1039/c9dt04744a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C36 H41 B N8 O2 Rh W, F6 P'
_chemical_formula_sum            'C36 H41 B F6 N8 O2 P Rh W'
_chemical_formula_weight         1060.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-01-15 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                108.818(4)
_cell_angle_beta                 110.939(4)
_cell_angle_gamma                105.013(4)
_cell_formula_units_Z            2
_cell_length_a                   12.8374(6)
_cell_length_b                   13.7806(5)
_cell_length_c                   14.5580(7)
_cell_measurement_reflns_used    5468
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      70.8880
_cell_measurement_theta_min      4.2040
_cell_volume                     2062.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector_area_resol_mean 8.1297
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11288
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         3.741
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    9.286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.029
_refine_diff_density_max         2.307
_refine_diff_density_min         -2.254
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         7246
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0608P)²+3.4115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1154
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6337
_reflns_number_total             7246
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04744a2.cif
_cod_data_source_block           Compound_11
_cod_depositor_comments
'Adding full bibliography for 7703525--7703535.cif.'
_cod_original_cell_volume        2062.60(18)
_cod_database_code               7703530
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.57170(2) 0.28508(2) 0.26802(2) 0.03158(10) Uani 1 1 d . . . . .
Rh1 Rh 0.81654(4) 0.70005(3) 0.54449(3) 0.02985(11) Uani 1 1 d . . . . .
P1 P 1.0573(2) 0.7598(2) 0.14026(19) 0.0546(5) Uani 0.873(3) 1 d D . P A 1
N5 N 0.4668(4) 0.3742(4) 0.2054(4) 0.0311(9) Uani 1 1 d . . . . .
F3 F 1.0227(9) 0.7196(11) 0.2192(14) 0.071(2) Uani 0.873(3) 1 d D . P A 1
O2 O 0.4400(5) 0.2247(4) 0.4008(4) 0.0521(11) Uani 1 1 d . . . . .
N7 N 0.7900(4) 0.5632(4) 0.5884(3) 0.0282(9) Uani 1 1 d . . . . .
N3 N 0.6499(5) 0.3114(4) 0.1612(4) 0.0382(11) Uani 1 1 d . . . . .
F6 F 1.0920(5) 0.7941(5) 0.0566(5) 0.0654(13) Uani 0.873(3) 1 d D . P A 1
O1 O 0.7042(5) 0.1347(4) 0.3280(4) 0.0586(13) Uani 1 1 d . . . . .
N8 N 0.8379(4) 0.7813(4) 0.7028(4) 0.0355(10) Uani 1 1 d . . . . .
N1 N 0.4217(5) 0.1322(4) 0.1062(4) 0.0382(11) Uani 1 1 d . . . . .
N4 N 0.5735(5) 0.2910(4) 0.0561(4) 0.0379(11) Uani 1 1 d . . . . .
N6 N 0.4209(4) 0.3522(4) 0.0958(4) 0.0345(10) Uani 1 1 d . . . . .
F1 F 0.9579(5) 0.8107(5) 0.1199(4) 0.0666(14) Uani 0.873(3) 1 d D . P A 1
F4 F 0.9576(6) 0.6398(5) 0.0368(5) 0.0720(15) Uani 0.873(3) 1 d D . P A 1
N2 N 0.3762(4) 0.1459(4) 0.0129(4) 0.0375(11) Uani 1 1 d . . . . .
F5 F 1.1582(6) 0.7105(6) 0.1599(6) 0.0737(16) Uani 0.873(3) 1 d D . P A 1
F2 F 1.1590(7) 0.8798(6) 0.2402(5) 0.0880(19) Uani 0.873(3) 1 d D . P A 1
C30 C 0.3636(5) 0.4193(5) 0.0786(5) 0.0353(12) Uani 1 1 d . . . . .
C33 C 0.7623(5) 0.3338(5) 0.1718(5) 0.0369(12) Uani 1 1 d . . . . .
C27 C 0.4718(5) 0.5009(5) 0.3742(5) 0.0348(12) Uani 1 1 d . . . . .
H27A H 0.442104 0.440136 0.390045 0.052 Uiso 1 1 calc R U . . .
H27B H 0.436350 0.552952 0.391857 0.052 Uiso 1 1 calc R U . . .
H27C H 0.559848 0.539598 0.417913 0.052 Uiso 1 1 calc R U . . .
C29 C 0.3719(5) 0.4849(5) 0.1776(4) 0.0333(11) Uani 1 1 d . . . . .
H29 H 0.340629 0.538800 0.190414 0.040 Uiso 1 1 calc R U . . .
C18 C 0.7633(6) 0.6107(5) 0.3698(4) 0.0364(12) Uani 1 1 d . . . . .
H18 H 0.708162 0.530191 0.333815 0.044 Uiso 1 1 calc R U . . .
C34 C 0.7600(6) 0.3293(5) 0.0749(6) 0.0436(14) Uani 1 1 d . . . . .
H34 H 0.826320 0.342656 0.061141 0.052 Uiso 1 1 calc R U . . .
C28 C 0.4363(5) 0.4544(4) 0.2545(4) 0.0304(11) Uani 1 1 d . . . . .
C1 C 0.6870(5) 0.3951(5) 0.4096(5) 0.0336(11) Uani 1 1 d . . . . .
C8 C 0.8342(5) 0.6062(5) 0.7001(4) 0.0337(11) Uani 1 1 d . . . . .
C9 C 0.8454(5) 0.7209(5) 0.7580(4) 0.0340(12) Uani 1 1 d . . . . .
C15 C 0.7778(6) 0.8202(5) 0.4935(5) 0.0403(13) Uani 1 1 d . . . . .
H15 H 0.750572 0.867117 0.537461 0.048 Uiso 1 1 calc R U . . .
C25 C 0.2849(6) 0.0468(5) -0.0723(5) 0.0452(15) Uani 1 1 d . . . . .
C17 C 0.7211(6) 0.6728(6) 0.3056(5) 0.0448(14) Uani 1 1 d . . . . .
H17A H 0.647358 0.619296 0.235721 0.054 Uiso 1 1 calc R U . . .
H17B H 0.784448 0.705954 0.289325 0.054 Uiso 1 1 calc R U . . .
C4 C 0.7575(5) 0.4511(5) 0.5288(4) 0.0316(11) Uani 1 1 d . . . . .
C35 C 0.6402(6) 0.3012(5) 0.0029(5) 0.0405(13) Uani 1 1 d . . . . .
C19 C 0.8865(6) 0.6369(5) 0.4364(5) 0.0402(13) Uani 1 1 d . . . . .
H19 H 0.902185 0.571233 0.437293 0.048 Uiso 1 1 calc R U . . .
C2 C 0.6541(6) 0.1881(5) 0.3035(5) 0.0417(14) Uani 1 1 d . . . . .
C32 C 0.8696(6) 0.3571(6) 0.2755(6) 0.0478(15) Uani 1 1 d . . . . .
H32A H 0.848457 0.370104 0.333978 0.072 Uiso 1 1 calc R U . . .
H32B H 0.939230 0.422942 0.296479 0.072 Uiso 1 1 calc R U . . .
H32C H 0.889646 0.293277 0.262431 0.072 Uiso 1 1 calc R U . . .
C31 C 0.3034(6) 0.4163(6) -0.0318(5) 0.0446(14) Uani 1 1 d . . . . .
H31A H 0.365224 0.445710 -0.050238 0.067 Uiso 1 1 calc R U . . .
H31B H 0.257959 0.461710 -0.029018 0.067 Uiso 1 1 calc R U . . .
H31C H 0.248276 0.339692 -0.087158 0.067 Uiso 1 1 calc R U . . .
C14 C 0.9056(6) 0.8548(5) 0.5451(5) 0.0400(13) Uani 1 1 d . . . . .
H14 H 0.950416 0.920906 0.618338 0.048 Uiso 1 1 calc R U . . .
C7 C 0.8585(5) 0.5422(5) 0.7544(5) 0.0359(12) Uani 1 1 d . . . . .
H7 H 0.890445 0.574170 0.830889 0.043 Uiso 1 1 calc R U . . .
C13 C 0.8464(6) 0.8871(5) 0.7524(5) 0.0413(13) Uani 1 1 d . . . . .
H13 H 0.842807 0.930049 0.714406 0.050 Uiso 1 1 calc R U . . .
C5 C 0.7812(5) 0.3851(5) 0.5812(5) 0.0393(13) Uani 1 1 d . . . . .
H5 H 0.760490 0.309157 0.539439 0.047 Uiso 1 1 calc R U . . .
C10 C 0.8572(6) 0.7624(5) 0.8640(5) 0.0445(14) Uani 1 1 d . . . . .
H10 H 0.861261 0.718936 0.901427 0.053 Uiso 1 1 calc R U . . .
C6 C 0.8356(6) 0.4319(6) 0.6957(5) 0.0429(14) Uani 1 1 d . . . . .
H6 H 0.856129 0.389557 0.731781 0.051 Uiso 1 1 calc R U . . .
C3 C 0.4824(6) 0.2441(5) 0.3484(5) 0.0403(14) Uani 1 1 d . . . . .
C21 C 0.9809(6) 0.8434(6) 0.4840(6) 0.0512(16) Uani 1 1 d . . . . .
H21A H 0.940459 0.846835 0.415449 0.061 Uiso 1 1 calc R U . . .
H21B H 1.061687 0.906506 0.529299 0.061 Uiso 1 1 calc R U . . .
C24 C 0.2732(7) -0.0318(6) -0.0350(6) 0.0540(18) Uani 1 1 d . . . . .
H24 H 0.218258 -0.107828 -0.076584 0.065 Uiso 1 1 calc R U . . .
C36 C 0.5834(7) 0.2818(6) -0.1147(6) 0.0532(17) Uani 1 1 d . . . . .
H36A H 0.520336 0.205843 -0.161767 0.080 Uiso 1 1 calc R U . . .
H36B H 0.645524 0.292645 -0.137136 0.080 Uiso 1 1 calc R U . . .
H36C H 0.547969 0.334326 -0.120438 0.080 Uiso 1 1 calc R U . . .
C16 C 0.6941(7) 0.7660(6) 0.3699(5) 0.0492(16) Uani 1 1 d . . . . .
H16A H 0.704192 0.823585 0.345106 0.059 Uiso 1 1 calc R U . . .
H16B H 0.609198 0.734222 0.354051 0.059 Uiso 1 1 calc R U . . .
C26 C 0.2130(7) 0.0345(6) -0.1859(5) 0.059(2) Uani 1 1 d . . . . .
H26A H 0.173489 0.084968 -0.181294 0.088 Uiso 1 1 calc R U . . .
H26B H 0.151749 -0.042033 -0.234125 0.088 Uiso 1 1 calc R U . . .
H26C H 0.267768 0.052777 -0.214693 0.088 Uiso 1 1 calc R U . . .
C11 C 0.8627(6) 0.8692(6) 0.9123(5) 0.0467(15) Uani 1 1 d . . . . .
H11 H 0.868139 0.897679 0.981966 0.056 Uiso 1 1 calc R U . . .
C23 C 0.3591(6) 0.0230(5) 0.0773(6) 0.0478(16) Uani 1 1 d . . . . .
C12 C 0.8601(6) 0.9324(6) 0.8573(5) 0.0466(15) Uani 1 1 d . . . . .
H12 H 0.867536 1.005698 0.890396 0.056 Uiso 1 1 calc R U . . .
C20 C 0.9956(6) 0.7338(7) 0.4581(6) 0.0514(16) Uani 1 1 d . . . . .
H20A H 1.007354 0.713241 0.393424 0.062 Uiso 1 1 calc R U . . .
H20B H 1.068883 0.745657 0.519763 0.062 Uiso 1 1 calc R U . . .
C22 C 0.3831(7) -0.0243(6) 0.1565(7) 0.061(2) Uani 1 1 d . . . . .
H22A H 0.461887 -0.026793 0.176681 0.092 Uiso 1 1 calc R U . . .
H22B H 0.320136 -0.099477 0.122629 0.092 Uiso 1 1 calc R U . . .
H22C H 0.383011 0.022586 0.221535 0.092 Uiso 1 1 calc R U . . .
B1 B 0.4357(6) 0.2599(6) 0.0145(5) 0.0366(14) Uani 1 1 d . . . . .
F6A F 1.214(4) 0.768(4) 0.225(4) 0.0654(13) Uani 0.127(3) 1 d D . P A 2
P1A P 1.1184(16) 0.8181(15) 0.2441(13) 0.0546(5) Uani 0.127(3) 1 d D . P A 2
F2A F 1.224(4) 0.944(3) 0.308(4) 0.0880(19) Uani 0.127(3) 1 d D . P A 2
F3A F 1.046(4) 0.879(3) 0.289(3) 0.071(2) Uani 0.127(3) 1 d D . P A 2
F1A F 1.056(4) 0.831(4) 0.133(2) 0.0666(14) Uani 0.127(3) 1 d D . P A 2
F5A F 1.188(3) 0.827(4) 0.364(2) 0.0737(16) Uani 0.127(3) 1 d D . P A 2
F4A F 1.001(8) 0.715(7) 0.218(11) 0.0720(15) Uani 0.127(3) 1 d D . P A 2
H1 H 0.400(5) 0.259(4) -0.065(4) 0.019(13) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 W1 C2 85.5(2) . . ?
C1 W1 C3 81.4(2) . . ?
C2 W1 C3 86.1(3) . . ?
C1 W1 N5 102.1(2) . . ?
C2 W1 N5 172.2(2) . . ?
C3 W1 N5 96.3(2) . . ?
C1 W1 N3 105.8(2) . . ?
C2 W1 N3 94.0(2) . . ?
C3 W1 N3 172.8(2) . . ?
N5 W1 N3 82.65(17) . . ?
C1 W1 N1 170.9(2) . . ?
C2 W1 N1 89.3(2) . . ?
C3 W1 N1 90.8(2) . . ?
N5 W1 N1 83.29(17) . . ?
N3 W1 N1 82.06(19) . . ?
N8 Rh1 C15 95.8(2) . . ?
N8 Rh1 C19 151.4(2) . . ?
C15 Rh1 C19 97.9(2) . . ?
N8 Rh1 C14 93.7(2) . . ?
C15 Rh1 C14 38.4(2) . . ?
C19 Rh1 C14 81.9(2) . . ?
N8 Rh1 N7 78.66(18) . . ?
C15 Rh1 N7 159.4(2) . . ?
C19 Rh1 N7 96.0(2) . . ?
C14 Rh1 N7 160.2(2) . . ?
N8 Rh1 C18 170.8(2) . . ?
C15 Rh1 C18 80.6(2) . . ?
C19 Rh1 C18 37.8(2) . . ?
C14 Rh1 C18 88.7(2) . . ?
N7 Rh1 C18 101.7(2) . . ?
F3 P1 F2 92.4(6) . . ?
F3 P1 F5 88.8(5) . . ?
F2 P1 F5 89.6(4) . . ?
F3 P1 F1 92.3(5) . . ?
F2 P1 F1 89.9(4) . . ?
F5 P1 F1 178.8(3) . . ?
F3 P1 F6 177.0(6) . . ?
F2 P1 F6 89.9(3) . . ?
F5 P1 F6 89.2(3) . . ?
F1 P1 F6 89.7(3) . . ?
F3 P1 F4 89.7(6) . . ?
F2 P1 F4 177.7(4) . . ?
F5 P1 F4 89.7(4) . . ?
F1 P1 F4 90.8(3) . . ?
F6 P1 F4 88.0(3) . . ?
C28 N5 N6 106.9(4) . . ?
C28 N5 W1 132.6(4) . . ?
N6 N5 W1 120.5(3) . . ?
C4 N7 C8 118.2(5) . . ?
C4 N7 Rh1 131.2(4) . . ?
C8 N7 Rh1 109.7(4) . . ?
C33 N3 N4 107.4(5) . . ?
C33 N3 W1 132.5(4) . . ?
N4 N3 W1 119.7(4) . . ?
C9 N8 C13 119.1(5) . . ?
C9 N8 Rh1 114.4(4) . . ?
C13 N8 Rh1 126.5(4) . . ?
C23 N1 N2 107.2(5) . . ?
C23 N1 W1 134.1(5) . . ?
N2 N1 W1 118.7(4) . . ?
C35 N4 N3 108.8(5) . . ?
C35 N4 B1 129.8(5) . . ?
N3 N4 B1 121.4(5) . . ?
C30 N6 N5 109.3(4) . . ?
C30 N6 B1 130.5(5) . . ?
N5 N6 B1 120.2(5) . . ?
C25 N2 N1 109.3(5) . . ?
C25 N2 B1 129.9(5) . . ?
N1 N2 B1 120.7(4) . . ?
N6 C30 C29 108.0(5) . . ?
N6 C30 C31 122.7(5) . . ?
C29 C30 C31 129.3(5) . . ?
N3 C33 C34 109.6(5) . . ?
N3 C33 C32 122.3(6) . . ?
C34 C33 C32 128.1(5) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C29 C28 106.3(5) . . ?
C30 C29 H29 126.8 . . ?
C28 C29 H29 126.8 . . ?
C19 C18 C17 124.4(6) . . ?
C19 C18 Rh1 69.5(3) . . ?
C17 C18 Rh1 112.9(4) . . ?
C19 C18 H18 114.0 . . ?
C17 C18 H18 114.0 . . ?
Rh1 C18 H18 114.0 . . ?
C35 C34 C33 106.5(5) . . ?
C35 C34 H34 126.8 . . ?
C33 C34 H34 126.8 . . ?
N5 C28 C29 109.6(5) . . ?
N5 C28 C27 122.3(5) . . ?
C29 C28 C27 128.1(5) . . ?
C4 C1 W1 160.0(5) . . ?
N7 C8 C7 121.7(5) . . ?
N7 C8 C9 116.3(5) . . ?
C7 C8 C9 121.8(5) . . ?
N8 C9 C10 121.4(5) . . ?
N8 C9 C8 117.0(5) . . ?
C10 C9 C8 121.6(6) . . ?
C14 C15 C16 125.2(6) . . ?
C14 C15 Rh1 71.5(3) . . ?
C16 C15 Rh1 111.5(4) . . ?
C14 C15 H15 113.7 . . ?
C16 C15 H15 113.7 . . ?
Rh1 C15 H15 113.7 . . ?
N2 C25 C24 108.1(6) . . ?
N2 C25 C26 122.4(6) . . ?
C24 C25 C26 129.5(6) . . ?
C18 C17 C16 111.9(5) . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N7 C4 C5 120.9(5) . . ?
N7 C4 C1 121.0(5) . . ?
C5 C4 C1 117.8(5) . . ?
N4 C35 C34 107.9(6) . . ?
N4 C35 C36 122.2(6) . . ?
C34 C35 C36 129.9(6) . . ?
C18 C19 C20 124.8(6) . . ?
C18 C19 Rh1 72.8(3) . . ?
C20 C19 Rh1 109.1(4) . . ?
C18 C19 H19 114.2 . . ?
C20 C19 H19 114.2 . . ?
Rh1 C19 H19 114.2 . . ?
O1 C2 W1 177.6(6) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C15 C14 C21 124.7(6) . . ?
C15 C14 Rh1 70.1(3) . . ?
C21 C14 Rh1 112.3(4) . . ?
C15 C14 H14 113.9 . . ?
C21 C14 H14 113.9 . . ?
Rh1 C14 H14 113.9 . . ?
C6 C7 C8 120.1(5) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
N8 C13 C12 121.7(6) . . ?
N8 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C6 C5 C4 120.2(6) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C11 C10 C9 118.8(6) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C7 C6 C5 118.4(6) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
O2 C3 W1 175.0(5) . . ?
C20 C21 C14 112.3(6) . . ?
C20 C21 H21A 109.2 . . ?
C14 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C14 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C25 C24 C23 107.1(6) . . ?
C25 C24 H24 126.5 . . ?
C23 C24 H24 126.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C15 C16 C17 112.2(5) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C12 C11 C10 119.5(6) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
N1 C23 C24 108.4(7) . . ?
N1 C23 C22 122.9(6) . . ?
C24 C23 C22 128.7(6) . . ?
C11 C12 C13 119.5(6) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C19 C20 C21 113.3(6) . . ?
C19 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 B1 N6 108.7(5) . . ?
N4 B1 N2 108.2(5) . . ?
N6 B1 N2 109.0(5) . . ?
N4 B1 H1 106(3) . . ?
N6 B1 H1 110(3) . . ?
N2 B1 H1 115(3) . . ?
F3A P1A F2A 83(3) . . ?
F3A P1A F5A 88(2) . . ?
F2A P1A F5A 80(2) . . ?
F3A P1A F4A 77(5) . . ?
F2A P1A F4A 157(5) . . ?
F5A P1A F4A 88(5) . . ?
F3A P1A F1A 87.7(19) . . ?
F2A P1A F1A 92(2) . . ?
F5A P1A F1A 171(3) . . ?
F4A P1A F1A 98(5) . . ?
F3A P1A F6A 168(2) . . ?
F2A P1A F6A 90(3) . . ?
F5A P1A F6A 81(2) . . ?
F4A P1A F6A 107(5) . . ?
F1A P1A F6A 103(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C1 1.838(6) . ?
W1 C2 1.990(6) . ?
W1 C3 2.014(7) . ?
W1 N5 2.203(4) . ?
W1 N3 2.203(5) . ?
W1 N1 2.270(5) . ?
Rh1 N8 2.089(5) . ?
Rh1 C15 2.120(6) . ?
Rh1 C19 2.138(5) . ?
Rh1 C14 2.138(6) . ?
Rh1 N7 2.164(4) . ?
Rh1 C18 2.180(5) . ?
P1 F3 1.572(12) . ?
P1 F2 1.591(7) . ?
P1 F5 1.593(6) . ?
P1 F1 1.593(5) . ?
P1 F6 1.600(5) . ?
P1 F4 1.600(6) . ?
N5 C28 1.342(7) . ?
N5 N6 1.381(6) . ?
O2 C3 1.141(8) . ?
N7 C4 1.362(7) . ?
N7 C8 1.365(7) . ?
N3 C33 1.334(8) . ?
N3 N4 1.374(7) . ?
O1 C2 1.154(8) . ?
N8 C9 1.329(8) . ?
N8 C13 1.357(8) . ?
N1 C23 1.345(8) . ?
N1 N2 1.370(7) . ?
N4 C35 1.354(8) . ?
N4 B1 1.534(9) . ?
N6 C30 1.353(7) . ?
N6 B1 1.540(7) . ?
N2 C25 1.348(8) . ?
N2 B1 1.547(9) . ?
C30 C29 1.380(8) . ?
C30 C31 1.496(8) . ?
C33 C34 1.381(9) . ?
C33 C32 1.500(9) . ?
C27 C28 1.488(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 C28 1.392(8) . ?
C29 H29 0.9300 . ?
C18 C19 1.398(9) . ?
C18 C17 1.514(9) . ?
C18 H18 0.9800 . ?
C34 C35 1.375(9) . ?
C34 H34 0.9300 . ?
C1 C4 1.441(8) . ?
C8 C7 1.384(8) . ?
C8 C9 1.472(8) . ?
C9 C10 1.397(8) . ?
C15 C14 1.402(9) . ?
C15 C16 1.512(8) . ?
C15 H15 0.9800 . ?
C25 C24 1.357(11) . ?
C25 C26 1.505(10) . ?
C17 C16 1.527(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C4 C5 1.390(8) . ?
C35 C36 1.498(9) . ?
C19 C20 1.512(9) . ?
C19 H19 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C14 C21 1.535(9) . ?
C14 H14 0.9800 . ?
C7 C6 1.371(9) . ?
C7 H7 0.9300 . ?
C13 C12 1.375(9) . ?
C13 H13 0.9300 . ?
C5 C6 1.386(9) . ?
C5 H5 0.9300 . ?
C10 C11 1.382(10) . ?
C10 H10 0.9300 . ?
C6 H6 0.9300 . ?
C21 C20 1.513(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C24 C23 1.393(10) . ?
C24 H24 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C11 C12 1.358(10) . ?
C11 H11 0.9300 . ?
C23 C22 1.478(11) . ?
C12 H12 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
B1 H1 1.08(5) . ?
F6A P1A 1.617(19) . ?
P1A F3A 1.58(2) . ?
P1A F2A 1.59(2) . ?
P1A F5A 1.596(19) . ?
P1A F4A 1.60(2) . ?
P1A F1A 1.615(19) . ?
