#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/91/1559176.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_1559176
loop_
_publ_author_name
'Huang, Jie'
'Gallucci, Judith C.'
'Turro, Claudia'
_publ_section_title
;
 Panchromatic dirhodium photocatalysts for dihydrogen generation with red
 light
;
_journal_issue                   36
_journal_name_full               'Chemical Science'
_journal_page_first              9775
_journal_page_last               9783
_journal_paper_doi               10.1039/D0SC03114C
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C66 H52 N10 Rh2, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C68 H55 B2 F8 N11 Rh2'
_chemical_formula_weight         1405.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-12-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-28 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.4260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2611(7)
_cell_length_b                   37.3119(18)
_cell_length_c                   14.5988(7)
_cell_measurement_reflns_used    9593
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.375
_cell_measurement_theta_min      2.860
_cell_volume                     7015.7(6)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker Photon II area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Curved-Graphite, Bruker TRIUMPH'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            135826
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.403
_diffrn_reflns_theta_min         2.914
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0634 before and 0.0522 after correction. The Ratio of minimum to maximum transmission is 0.6985. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.863
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.283
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         14354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.283
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0118P)²+22.6686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1135
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12956
_reflns_number_total             14354
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03114c2.cif
_cod_data_source_block           Turro2285
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1559176
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.964
_shelx_estimated_absorpt_t_min   0.880
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34),
 C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43),
  C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C52(H52), C53(H53),
 C54(H54), C55(H55), C56(H56), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62)
2.b Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C2S(H2SA,H2SB,H2SC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.17824(2) 0.61240(2) 0.78068(2) 0.02276(8) Uani 1 1 d . . . . .
Rh2 Rh 0.33897(2) 0.62903(2) 0.77856(2) 0.02208(8) Uani 1 1 d . . . . .
N1 N 0.2876(2) 0.60957(9) 0.9304(2) 0.0250(7) Uani 1 1 d . . . . .
N2 N 0.3767(2) 0.61472(9) 0.9265(3) 0.0262(7) Uani 1 1 d . . . . .
N3 N 0.2411(3) 0.56484(9) 0.7617(2) 0.0263(7) Uani 1 1 d . . . . .
N4 N 0.3209(3) 0.57466(9) 0.7440(2) 0.0259(7) Uani 1 1 d . . . . .
N5 N 0.1081(2) 0.61876(10) 0.6258(2) 0.0283(8) Uani 1 1 d . . . . .
N6 N 0.2591(2) 0.64321(9) 0.6299(2) 0.0273(7) Uani 1 1 d . . . . .
N7 N 0.1544(2) 0.66528(9) 0.7994(2) 0.0255(7) Uani 1 1 d . . . . .
N8 N 0.3232(2) 0.67971(9) 0.8253(2) 0.0254(7) Uani 1 1 d . . . . .
N9 N 0.0261(3) 0.59572(9) 0.7765(2) 0.0270(7) Uani 1 1 d . . . . .
N10 N 0.4860(3) 0.64141(9) 0.7724(2) 0.0262(7) Uani 1 1 d . . . . .
C1 C 0.2805(3) 0.60455(11) 1.0208(3) 0.0273(9) Uani 1 1 d . . . . .
C2 C 0.1822(3) 0.59843(13) 1.0187(3) 0.0357(10) Uani 1 1 d . . . . .
H2 H 0.122110 0.597720 0.955796 0.043 Uiso 1 1 calc R . . . .
C3 C 0.1737(4) 0.59355(15) 1.1069(4) 0.0479(13) Uani 1 1 d . . . . .
H3 H 0.107360 0.589407 1.105588 0.057 Uiso 1 1 calc R . . . .
C4 C 0.2623(4) 0.59457(17) 1.2003(4) 0.0521(14) Uani 1 1 d . . . . .
H4 H 0.255619 0.590634 1.261481 0.062 Uiso 1 1 calc R . . . .
C5 C 0.3582(4) 0.60119(14) 1.2037(3) 0.0427(12) Uani 1 1 d . . . . .
H5 H 0.417059 0.602409 1.267471 0.051 Uiso 1 1 calc R . . . .
C6 C 0.3706(3) 0.60620(11) 1.1145(3) 0.0301(9) Uani 1 1 d . . . . .
C7 C 0.4684(3) 0.61263(11) 1.1110(3) 0.0278(8) Uani 1 1 d . . . . .
C8 C 0.4692(3) 0.61520(10) 1.0156(3) 0.0259(8) Uani 1 1 d . . . . .
C9 C 0.5629(3) 0.61982(11) 1.0064(3) 0.0289(9) Uani 1 1 d . . . . .
H9 H 0.563053 0.620627 0.941431 0.035 Uiso 1 1 calc R . . . .
C10 C 0.6538(3) 0.62312(11) 1.0927(3) 0.0344(10) Uani 1 1 d . . . . .
H10 H 0.717475 0.626244 1.087448 0.041 Uiso 1 1 calc R . . . .
C11 C 0.6536(3) 0.62194(11) 1.1884(3) 0.0330(10) Uani 1 1 d . . . . .
H11 H 0.716945 0.624890 1.247481 0.040 Uiso 1 1 calc R . . . .
C12 C 0.5638(3) 0.61661(11) 1.1981(3) 0.0323(9) Uani 1 1 d . . . . .
H12 H 0.565162 0.615557 1.263680 0.039 Uiso 1 1 calc R . . . .
C13 C 0.2194(3) 0.52916(11) 0.7675(3) 0.0303(9) Uani 1 1 d . . . . .
C14 C 0.1345(4) 0.52042(13) 0.7892(4) 0.0410(11) Uani 1 1 d . . . . .
H14 H 0.092456 0.538790 0.797111 0.049 Uiso 1 1 calc R . . . .
C15 C 0.1138(4) 0.48520(14) 0.7985(4) 0.0484(13) Uani 1 1 d . . . . .
H15 H 0.056326 0.479174 0.812194 0.058 Uiso 1 1 calc R . . . .
C16 C 0.1753(4) 0.45809(13) 0.7884(4) 0.0458(12) Uani 1 1 d . . . . .
H16 H 0.159568 0.433775 0.795234 0.055 Uiso 1 1 calc R . . . .
C17 C 0.2584(4) 0.46611(12) 0.7688(4) 0.0404(11) Uani 1 1 d . . . . .
H17 H 0.300577 0.447325 0.763124 0.048 Uiso 1 1 calc R . . . .
C18 C 0.2822(3) 0.50215(11) 0.7568(3) 0.0298(9) Uani 1 1 d . . . . .
C19 C 0.3648(3) 0.51238(11) 0.7318(3) 0.0311(9) Uani 1 1 d . . . . .
C20 C 0.3805(3) 0.54946(11) 0.7236(3) 0.0286(9) Uani 1 1 d . . . . .
C21 C 0.4561(3) 0.56142(13) 0.6930(3) 0.0351(10) Uani 1 1 d . . . . .
H21 H 0.465632 0.586344 0.686734 0.042 Uiso 1 1 calc R . . . .
C22 C 0.5158(4) 0.53709(14) 0.6724(4) 0.0488(13) Uani 1 1 d . . . . .
H22 H 0.566372 0.545113 0.650944 0.059 Uiso 1 1 calc R . . . .
C23 C 0.5029(5) 0.50018(14) 0.6828(5) 0.0532(14) Uani 1 1 d . . . . .
H23 H 0.545754 0.483433 0.669682 0.064 Uiso 1 1 calc R . . . .
C24 C 0.4290(4) 0.48825(13) 0.7118(4) 0.0452(12) Uani 1 1 d . . . . .
H24 H 0.421055 0.463240 0.718389 0.054 Uiso 1 1 calc R . . . .
C25 C 0.1595(3) 0.63419(11) 0.5801(3) 0.0292(9) Uani 1 1 d . . . . .
C26 C 0.1018(3) 0.64099(13) 0.4677(3) 0.0335(10) Uani 1 1 d . . . . .
C27 C 0.0991(4) 0.61463(16) 0.3992(4) 0.0477(12) Uani 1 1 d . . . . .
H27 H 0.138790 0.593347 0.422720 0.057 Uiso 1 1 calc R . . . .
C28 C 0.0376(5) 0.61967(18) 0.2960(4) 0.0593(16) Uani 1 1 d . . . . .
H28 H 0.034848 0.601647 0.248900 0.071 Uiso 1 1 calc R . . . .
C29 C -0.0187(4) 0.6505(2) 0.2622(4) 0.0632(17) Uani 1 1 d . . . . .
H29 H -0.061081 0.653630 0.191734 0.076 Uiso 1 1 calc R . . . .
C30 C -0.0146(5) 0.67686(19) 0.3290(4) 0.0621(16) Uani 1 1 d . . . . .
H30 H -0.052809 0.698390 0.304680 0.074 Uiso 1 1 calc R . . . .
C31 C 0.0455(4) 0.67219(14) 0.4327(4) 0.0436(12) Uani 1 1 d . . . . .
H31 H 0.047769 0.690378 0.479176 0.052 Uiso 1 1 calc R . . . .
C32 C 0.0104(3) 0.60183(13) 0.5674(3) 0.0328(10) Uani 1 1 d . . . . .
C33 C 0.0072(4) 0.56581(14) 0.5454(3) 0.0410(11) Uani 1 1 d . . . . .
H33 H 0.070086 0.552803 0.564645 0.049 Uiso 1 1 calc R . . . .
C34 C -0.0874(4) 0.54839(16) 0.4954(4) 0.0521(14) Uani 1 1 d . . . . .
H34 H -0.089137 0.523498 0.481002 0.062 Uiso 1 1 calc R . . . .
C35 C -0.1785(4) 0.56723(16) 0.4667(4) 0.0520(14) Uani 1 1 d . . . . .
H35 H -0.243232 0.555307 0.432785 0.062 Uiso 1 1 calc R . . . .
C36 C -0.1761(4) 0.60315(16) 0.4870(4) 0.0464(13) Uani 1 1 d . . . . .
H36 H -0.239431 0.616037 0.466098 0.056 Uiso 1 1 calc R . . . .
C37 C -0.0821(3) 0.62098(14) 0.5377(3) 0.0381(11) Uani 1 1 d . . . . .
H37 H -0.080877 0.645864 0.551989 0.046 Uiso 1 1 calc R . . . .
C38 C 0.3045(3) 0.66571(12) 0.5803(3) 0.0308(9) Uani 1 1 d . . . . .
C39 C 0.3006(4) 0.70268(13) 0.5890(4) 0.0418(11) Uani 1 1 d . . . . .
H39 H 0.266782 0.712671 0.626777 0.050 Uiso 1 1 calc R . . . .
C40 C 0.3452(4) 0.72507(16) 0.5436(5) 0.0582(15) Uani 1 1 d . . . . .
H40 H 0.341421 0.750335 0.549439 0.070 Uiso 1 1 calc R . . . .
C41 C 0.3949(4) 0.71071(18) 0.4898(5) 0.0638(18) Uani 1 1 d . . . . .
H41 H 0.425552 0.726054 0.458351 0.077 Uiso 1 1 calc R . . . .
C42 C 0.4004(5) 0.67413(19) 0.4815(5) 0.0646(18) Uani 1 1 d . . . . .
H42 H 0.435337 0.664344 0.444585 0.078 Uiso 1 1 calc R . . . .
C43 C 0.3551(4) 0.65126(15) 0.5267(4) 0.0472(13) Uani 1 1 d . . . . .
H43 H 0.359081 0.626013 0.520641 0.057 Uiso 1 1 calc R . . . .
C44 C 0.2321(3) 0.68871(10) 0.8269(3) 0.0250(8) Uani 1 1 d . . . . .
C45 C 0.2195(3) 0.72606(11) 0.8587(3) 0.0298(9) Uani 1 1 d . . . . .
C46 C 0.2444(3) 0.75560(12) 0.8158(4) 0.0394(11) Uani 1 1 d . . . . .
H46 H 0.272807 0.752271 0.768259 0.047 Uiso 1 1 calc R . . . .
C47 C 0.2278(4) 0.79008(14) 0.8420(5) 0.0545(15) Uani 1 1 d . . . . .
H47 H 0.245165 0.810253 0.812637 0.065 Uiso 1 1 calc R . . . .
C48 C 0.1863(4) 0.79492(14) 0.9107(5) 0.0586(17) Uani 1 1 d . . . . .
H48 H 0.173541 0.818469 0.927351 0.070 Uiso 1 1 calc R . . . .
C49 C 0.1632(4) 0.76582(15) 0.9553(4) 0.0504(14) Uani 1 1 d . . . . .
H49 H 0.135630 0.769303 1.003385 0.060 Uiso 1 1 calc R . . . .
C50 C 0.1803(3) 0.73139(13) 0.9298(4) 0.0368(10) Uani 1 1 d . . . . .
H50 H 0.165090 0.711346 0.961271 0.044 Uiso 1 1 calc R . . . .
C51 C 0.0521(3) 0.67984(11) 0.7705(3) 0.0296(9) Uani 1 1 d . . . . .
C52 C -0.0021(3) 0.67232(12) 0.8278(4) 0.0337(10) Uani 1 1 d . . . . .
H52 H 0.027271 0.656701 0.884494 0.040 Uiso 1 1 calc R . . . .
C53 C -0.0986(4) 0.68751(14) 0.8026(4) 0.0493(13) Uani 1 1 d . . . . .
H53 H -0.134866 0.682777 0.842768 0.059 Uiso 1 1 calc R . . . .
C54 C -0.1422(4) 0.70968(16) 0.7184(5) 0.0605(17) Uani 1 1 d . . . . .
H54 H -0.208826 0.719916 0.700257 0.073 Uiso 1 1 calc R . . . .
C55 C -0.0891(4) 0.71683(15) 0.6612(4) 0.0520(14) Uani 1 1 d . . . . .
H55 H -0.119248 0.732113 0.603824 0.062 Uiso 1 1 calc R . . . .
C56 C 0.0077(3) 0.70204(13) 0.6862(4) 0.0383(11) Uani 1 1 d . . . . .
H56 H 0.043777 0.707019 0.645977 0.046 Uiso 1 1 calc R . . . .
C57 C 0.4148(3) 0.69811(11) 0.8954(3) 0.0280(9) Uani 1 1 d . . . . .
C58 C 0.4393(3) 0.69816(11) 0.9979(3) 0.0323(9) Uani 1 1 d . . . . .
H58 H 0.392557 0.687783 1.021088 0.039 Uiso 1 1 calc R . . . .
C59 C 0.5313(4) 0.71320(13) 1.0669(4) 0.0416(11) Uani 1 1 d . . . . .
H59 H 0.547623 0.713244 1.137215 0.050 Uiso 1 1 calc R . . . .
C60 C 0.5988(4) 0.72807(14) 1.0329(4) 0.0499(14) Uani 1 1 d . . . . .
H60 H 0.662998 0.737664 1.080353 0.060 Uiso 1 1 calc R . . . .
C61 C 0.5744(4) 0.72921(13) 0.9311(4) 0.0467(13) Uani 1 1 d . . . . .
H61 H 0.620751 0.740258 0.908484 0.056 Uiso 1 1 calc R . . . .
C62 C 0.4814(3) 0.71411(11) 0.8607(4) 0.0348(10) Uani 1 1 d . . . . .
H62 H 0.464184 0.714805 0.790176 0.042 Uiso 1 1 calc R . . . .
C63 C -0.0599(3) 0.59079(12) 0.7527(3) 0.0346(10) Uani 1 1 d . . . . .
C64 C -0.1708(4) 0.58525(18) 0.7215(4) 0.0596(16) Uani 1 1 d . . . . .
H64A H -0.195183 0.565348 0.673118 0.089 Uiso 1 1 calc GR . . . .
H64B H -0.208786 0.607108 0.689348 0.089 Uiso 1 1 calc GR . . . .
H64C H -0.182896 0.579581 0.781110 0.089 Uiso 1 1 calc GR . . . .
C65 C 0.5552(3) 0.65141(12) 0.7616(3) 0.0335(10) Uani 1 1 d . . . . .
C66 C 0.6442(4) 0.66538(16) 0.7490(5) 0.0551(14) Uani 1 1 d . . . . .
H66A H 0.643009 0.656252 0.685539 0.083 Uiso 1 1 calc GR . . . .
H66B H 0.708335 0.657667 0.806115 0.083 Uiso 1 1 calc GR . . . .
H66C H 0.641127 0.691617 0.746751 0.083 Uiso 1 1 calc GR . . . .
F5 F -0.2384(3) 0.59758(13) 0.9091(3) 0.0830(12) Uani 1 1 d . . . . .
F6 F -0.1174(3) 0.59061(11) 1.0699(2) 0.0790(11) Uani 1 1 d . . . . .
F7 F -0.0709(3) 0.60708(14) 0.9469(3) 0.0901(14) Uani 1 1 d . . . . .
F8 F -0.1598(5) 0.64473(13) 1.0009(4) 0.1202(18) Uani 1 1 d . . . . .
B2 B -0.1442(6) 0.6089(2) 0.9819(5) 0.0542(16) Uani 1 1 d . . . . .
F1 F 0.4479(2) 0.58414(10) 0.4444(2) 0.0607(9) Uani 1 1 d . . . . .
F2 F 0.6098(3) 0.56170(11) 0.4942(4) 0.0872(13) Uani 1 1 d . . . . .
F3 F 0.5716(2) 0.61826(12) 0.4279(2) 0.0751(11) Uani 1 1 d . . . . .
F4 F 0.5829(2) 0.60574(9) 0.5826(2) 0.0533(8) Uani 1 1 d . . . . .
B1 B 0.5531(4) 0.59250(18) 0.4860(4) 0.0441(14) Uani 1 1 d . . . . .
N1S N 0.6027(5) 0.46726(15) 1.0004(4) 0.0733(16) Uani 1 1 d . . . . .
C1S C 0.6159(6) 0.49472(17) 0.9785(5) 0.073(2) Uani 1 1 d . . . . .
C2S C 0.6318(8) 0.5306(2) 0.9525(6) 0.126(4) Uani 1 1 d . . . . .
H2SA H 0.614984 0.547639 0.994250 0.188 Uiso 1 1 calc GR . . . .
H2SB H 0.586812 0.534946 0.880716 0.188 Uiso 1 1 calc GR . . . .
H2SC H 0.704568 0.533573 0.964907 0.188 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Rh1 Rh2 74.62(9) . . ?
N1 Rh1 N9 107.29(13) . . ?
N3 Rh1 Rh2 75.31(9) . . ?
N3 Rh1 N1 85.66(13) . . ?
N3 Rh1 N9 103.31(13) . . ?
N5 Rh1 Rh2 88.38(10) . . ?
N5 Rh1 N1 162.97(13) . . ?
N5 Rh1 N3 89.16(14) . . ?
N5 Rh1 N9 89.68(13) . . ?
N7 Rh1 Rh2 88.08(9) . . ?
N7 Rh1 N1 90.08(13) . . ?
N7 Rh1 N3 163.39(13) . . ?
N7 Rh1 N5 90.30(14) . . ?
N7 Rh1 N9 93.29(12) . . ?
N9 Rh1 Rh2 177.64(9) . . ?
N2 Rh2 Rh1 74.86(9) . . ?
N2 Rh2 N4 87.18(13) . . ?
N2 Rh2 N10 105.96(12) . . ?
N4 Rh2 Rh1 74.32(9) . . ?
N4 Rh2 N10 102.55(13) . . ?
N6 Rh2 Rh1 88.87(9) . . ?
N6 Rh2 N2 163.24(13) . . ?
N6 Rh2 N4 92.32(13) . . ?
N6 Rh2 N8 91.37(14) . . ?
N6 Rh2 N10 90.50(13) . . ?
N8 Rh2 Rh1 89.56(9) . . ?
N8 Rh2 N2 84.65(13) . . ?
N8 Rh2 N4 163.38(13) . . ?
N8 Rh2 N10 93.61(13) . . ?
N10 Rh2 Rh1 176.78(9) . . ?
N2 N1 Rh1 104.6(2) . . ?
N2 N1 C1 122.2(3) . . ?
C1 N1 Rh1 133.2(3) . . ?
N1 N2 Rh2 105.2(2) . . ?
N1 N2 C8 120.4(3) . . ?
C8 N2 Rh2 133.5(3) . . ?
N4 N3 Rh1 104.4(2) . . ?
N4 N3 C13 121.0(4) . . ?
C13 N3 Rh1 134.6(3) . . ?
N3 N4 Rh2 104.5(2) . . ?
N3 N4 C20 120.9(3) . . ?
C20 N4 Rh2 133.8(3) . . ?
C25 N5 Rh1 119.6(3) . . ?
C25 N5 C32 120.2(3) . . ?
C32 N5 Rh1 119.5(3) . . ?
C25 N6 Rh2 119.6(3) . . ?
C25 N6 C38 118.7(3) . . ?
C38 N6 Rh2 121.5(2) . . ?
C44 N7 Rh1 120.7(3) . . ?
C44 N7 C51 116.6(3) . . ?
C51 N7 Rh1 122.1(3) . . ?
C44 N8 Rh2 118.5(3) . . ?
C44 N8 C57 117.0(3) . . ?
C57 N8 Rh2 118.6(3) . . ?
C63 N9 Rh1 164.0(4) . . ?
C65 N10 Rh2 171.1(3) . . ?
N1 C1 C2 118.9(4) . . ?
N1 C1 C6 120.6(4) . . ?
C2 C1 C6 120.6(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(4) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C7 117.6(4) . . ?
C5 C6 C1 117.8(4) . . ?
C5 C6 C7 124.5(4) . . ?
C8 C7 C6 118.0(4) . . ?
C8 C7 C12 118.1(4) . . ?
C12 C7 C6 124.0(4) . . ?
N2 C8 C7 121.0(4) . . ?
N2 C8 C9 117.8(4) . . ?
C7 C8 C9 121.1(4) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(4) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.4(4) . . ?
C11 C12 H12 119.8 . . ?
N3 C13 C14 118.2(4) . . ?
N3 C13 C18 121.2(4) . . ?
C18 C13 C14 120.6(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.1(5) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.1(5) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(5) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 118.1(4) . . ?
C13 C18 C19 118.3(4) . . ?
C17 C18 C19 123.6(4) . . ?
C20 C19 C18 117.5(4) . . ?
C24 C19 C18 124.5(4) . . ?
C24 C19 C20 118.0(4) . . ?
N4 C20 C19 120.8(4) . . ?
N4 C20 C21 118.6(4) . . ?
C21 C20 C19 120.5(4) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.3(5) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(5) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 121.0(5) . . ?
C23 C24 H24 119.5 . . ?
N5 C25 N6 121.9(4) . . ?
N5 C25 C26 117.5(4) . . ?
N6 C25 C26 120.5(4) . . ?
C27 C26 C25 119.8(4) . . ?
C31 C26 C25 120.2(4) . . ?
C31 C26 C27 119.9(4) . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.5(5) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(6) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.5(5) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(6) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 119.7(5) . . ?
C26 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C33 C32 N5 119.7(4) . . ?
C33 C32 C37 119.7(4) . . ?
C37 C32 N5 120.5(4) . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.9(5) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.1(5) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.8(5) . . ?
C37 C36 H36 119.6 . . ?
C32 C37 H37 120.4 . . ?
C36 C37 C32 119.1(5) . . ?
C36 C37 H37 120.4 . . ?
C39 C38 N6 119.4(4) . . ?
C43 C38 N6 121.2(4) . . ?
C43 C38 C39 119.4(4) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.8(5) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.8(6) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.1(5) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.6(6) . . ?
C43 C42 H42 119.7 . . ?
C38 C43 C42 119.3(5) . . ?
C38 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
N7 C44 N8 120.9(4) . . ?
N7 C44 C45 120.5(4) . . ?
N8 C44 C45 118.6(3) . . ?
C46 C45 C44 120.6(4) . . ?
C46 C45 C50 119.2(4) . . ?
C50 C45 C44 120.3(4) . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.3(5) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.9(5) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.4(5) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 119.9(5) . . ?
C50 C49 H49 120.0 . . ?
C45 C50 H50 119.8 . . ?
C49 C50 C45 120.4(5) . . ?
C49 C50 H50 119.8 . . ?
C52 C51 N7 120.2(4) . . ?
C52 C51 C56 119.7(4) . . ?
C56 C51 N7 120.1(4) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.3(4) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 119.7(5) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0(5) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.8(5) . . ?
C56 C55 H55 119.6 . . ?
C51 C56 H56 120.2 . . ?
C55 C56 C51 119.6(5) . . ?
C55 C56 H56 120.2 . . ?
C58 C57 N8 120.0(4) . . ?
C58 C57 C62 120.0(4) . . ?
C62 C57 N8 119.9(4) . . ?
C57 C58 H58 119.7 . . ?
C57 C58 C59 120.6(4) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 H59 120.3 . . ?
C60 C59 C58 119.5(5) . . ?
C60 C59 H59 120.3 . . ?
C59 C60 H60 119.6 . . ?
C61 C60 C59 120.8(4) . . ?
C61 C60 H60 119.6 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.1(5) . . ?
C62 C61 H61 120.0 . . ?
C57 C62 C61 119.0(5) . . ?
C57 C62 H62 120.5 . . ?
C61 C62 H62 120.5 . . ?
N9 C63 C64 178.8(6) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N10 C65 C66 178.2(5) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
F5 B2 F8 105.2(6) . . ?
F6 B2 F5 111.2(5) . . ?
F6 B2 F8 107.3(5) . . ?
F7 B2 F5 110.5(5) . . ?
F7 B2 F6 112.5(6) . . ?
F7 B2 F8 109.8(6) . . ?
F2 B1 F1 109.5(5) . . ?
F3 B1 F1 110.1(5) . . ?
F3 B1 F2 112.0(5) . . ?
F4 B1 F1 109.1(4) . . ?
F4 B1 F2 107.3(5) . . ?
F4 B1 F3 108.8(5) . . ?
N1S C1S C2S 178.2(10) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 Rh2 2.3878(4) . ?
Rh1 N1 2.073(3) . ?
Rh1 N3 2.060(3) . ?
Rh1 N5 2.056(3) . ?
Rh1 N7 2.040(3) . ?
Rh1 N9 2.233(3) . ?
Rh2 N2 2.060(3) . ?
Rh2 N4 2.080(3) . ?
Rh2 N6 2.041(3) . ?
Rh2 N8 2.055(3) . ?
Rh2 N10 2.187(3) . ?
N1 N2 1.309(5) . ?
N1 C1 1.379(5) . ?
N2 C8 1.400(5) . ?
N3 N4 1.322(5) . ?
N3 C13 1.378(5) . ?
N4 C20 1.383(5) . ?
N5 C25 1.317(5) . ?
N5 C32 1.432(5) . ?
N6 C25 1.331(5) . ?
N6 C38 1.433(5) . ?
N7 C44 1.331(5) . ?
N7 C51 1.440(5) . ?
N8 C44 1.352(5) . ?
N8 C57 1.441(5) . ?
N9 C63 1.137(5) . ?
N10 C65 1.128(5) . ?
C1 C2 1.408(6) . ?
C1 C6 1.420(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.357(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.407(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(6) . ?
C6 C7 1.438(6) . ?
C7 C8 1.401(6) . ?
C7 C12 1.415(6) . ?
C8 C9 1.409(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.372(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.400(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.362(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.415(6) . ?
C13 C18 1.401(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.367(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.366(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.416(6) . ?
C18 C19 1.427(6) . ?
C19 C20 1.415(6) . ?
C19 C24 1.401(6) . ?
C20 C21 1.405(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.363(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.406(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.367(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.508(6) . ?
C26 C27 1.391(7) . ?
C26 C31 1.381(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.368(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.369(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.394(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.378(7) . ?
C32 C37 1.395(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.375(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.370(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(7) . ?
C38 C43 1.382(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.372(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.376(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.394(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.504(6) . ?
C45 C46 1.388(6) . ?
C45 C50 1.389(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.391(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.378(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.377(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.388(6) . ?
C51 C56 1.390(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.385(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.388(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.372(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.383(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.382(6) . ?
C57 C62 1.390(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.384(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.376(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.374(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.401(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.461(6) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.455(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
F5 B2 1.374(7) . ?
F6 B2 1.356(7) . ?
F7 B2 1.347(7) . ?
F8 B2 1.401(8) . ?
F1 B1 1.391(6) . ?
F2 B1 1.380(7) . ?
F3 B1 1.379(7) . ?
F4 B1 1.379(6) . ?
N1S C1S 1.113(8) . ?
C1S C2S 1.434(10) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306774
