#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/78/7127834.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_7127834
loop_
_publ_author_name
'Manamperi, Hemanthi D.'
'Moore, Curtis E.'
'Turro, Claudia'
_publ_section_title
;
 Dirhodium complexes as electrocatalysts for CO₂ reduction to
 HCOOH: role of steric hindrance on selectivity.
;
_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1635
_journal_page_last               1638
_journal_paper_doi               10.1039/d0cc07659g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C52 H46 N8 O2 Rh2, 2(B F4)'
_chemical_formula_sum            'C52 H46 B2 F8 N8 O2 Rh2'
_chemical_formula_weight         1194.41
_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             2019-07-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-08 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.196(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9710(7)
_cell_length_b                   34.5822(18)
_cell_length_c                   12.0112(6)
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.320
_cell_measurement_theta_min      2.826
_cell_volume                     4933.3(5)
_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      100
_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 0.999
_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  0.0528
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            50853
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.378
_diffrn_reflns_theta_min         2.826
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0774 before and 0.0672 after correction. The Ratio of minimum to maximum transmission is 0.7157. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       Block
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.588
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         10076
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0421
_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)+(0.0205P)²+8.8835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8288
_reflns_number_total             10076
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07659g2.cif
_cod_data_source_block           Turro_HM_4_126
_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.

data item '_exptl_crystal_colour_modifier' value 'Dark' was changed
to 'dark' 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.

data item '_exptl_crystal_colour_primary' value 'Red' was changed to
'red' 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 

 Adding full bibliography for 7127834--7127835.cif.
;
_cod_database_code               7127834
_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   0.957
_shelx_estimated_absorpt_t_min   0.887
_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. Rigid body (RIGU) restrains
 B2, F5, F6, F7, F8, F5B, F6B, F7B, F8B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Others
 Sof(F5B)=Sof(F6B)=Sof(F7B)=Sof(F8B)=1-FVAR(1)
 Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44), C48(H48), C49(H49),
  C50(H50), C51(H51), C52(H52)
4.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C)
;
_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 0.60735(2) 0.36404(2) 0.90211(2) 0.01562(7) Uani 1 1 d . . . . .
Rh2 Rh 0.48400(2) 0.37560(2) 0.71321(2) 0.01567(7) Uani 1 1 d . . . . .
O1 O 0.49425(19) 0.39775(6) 0.96850(18) 0.0188(5) Uani 1 1 d . . . . .
O2 O 0.60650(19) 0.41211(7) 0.67725(18) 0.0212(5) Uani 1 1 d . . . . .
N1 N 0.5326(2) 0.31376(8) 0.9422(2) 0.0168(6) Uani 1 1 d . . . . .
N2 N 0.7172(2) 0.32598(8) 0.8469(2) 0.0186(6) Uani 1 1 d . . . . .
N3 N 0.6907(2) 0.41295(8) 0.8575(2) 0.0178(6) Uani 1 1 d . . . . .
N4 N 0.6986(2) 0.36200(8) 1.0759(2) 0.0209(6) Uani 1 1 d . . . . .
N5 N 0.5424(2) 0.32942(8) 0.6340(2) 0.0185(6) Uani 1 1 d . . . . .
N6 N 0.3646(2) 0.33701(8) 0.7420(2) 0.0175(6) Uani 1 1 d . . . . .
N7 N 0.4170(2) 0.41961(8) 0.7982(2) 0.0186(6) Uani 1 1 d . . . . .
N8 N 0.3945(2) 0.39197(8) 0.5428(2) 0.0207(6) Uani 1 1 d . . . . .
C1 C 0.4420(3) 0.30887(10) 0.9946(3) 0.0195(7) Uani 1 1 d . . . . .
H1 H 0.400869 0.330947 1.013016 0.023 Uiso 1 1 calc R . . . .
C2 C 0.4057(3) 0.27226(10) 1.0232(3) 0.0243(8) Uani 1 1 d . . . . .
H2 H 0.340463 0.269757 1.060190 0.029 Uiso 1 1 calc R . . . .
C3 C 0.4638(3) 0.23987(10) 0.9981(3) 0.0264(8) Uani 1 1 d . . . . .
H3 H 0.439140 0.214923 1.017472 0.032 Uiso 1 1 calc R . . . .
C4 C 0.5604(3) 0.24408(10) 0.9434(3) 0.0234(8) Uani 1 1 d . . . . .
C5 C 0.5920(3) 0.28165(9) 0.9173(3) 0.0189(7) Uani 1 1 d . . . . .
C6 C 0.6905(3) 0.28815(9) 0.8656(3) 0.0193(7) Uani 1 1 d . . . . .
C7 C 0.7560(3) 0.25691(10) 0.8391(3) 0.0228(7) Uani 1 1 d . . . . .
C8 C 0.8553(3) 0.26570(10) 0.7914(3) 0.0239(8) Uani 1 1 d . . . . .
H8 H 0.903122 0.245499 0.772191 0.029 Uiso 1 1 calc R . . . .
C9 C 0.8817(3) 0.30320(10) 0.7732(3) 0.0232(8) Uani 1 1 d . . . . .
H9 H 0.948312 0.309285 0.741340 0.028 Uiso 1 1 calc R . . . .
C10 C 0.8108(3) 0.33286(10) 0.8014(3) 0.0197(7) Uani 1 1 d . . . . .
H10 H 0.830350 0.358878 0.787407 0.024 Uiso 1 1 calc R . . . .
C11 C 0.6277(3) 0.21239(10) 0.9129(3) 0.0290(9) Uani 1 1 d . . . . .
H11 H 0.606403 0.186670 0.928295 0.035 Uiso 1 1 calc R . . . .
C12 C 0.7210(3) 0.21858(10) 0.8625(3) 0.0291(8) Uani 1 1 d . . . . .
H12 H 0.763936 0.197138 0.842459 0.035 Uiso 1 1 calc R . . . .
C13 C 0.7732(3) 0.43075(9) 0.9386(3) 0.0189(7) Uani 1 1 d . . . . .
C14 C 0.8868(3) 0.42823(10) 0.9279(3) 0.0231(8) Uani 1 1 d . . . . .
H14 H 0.910571 0.416263 0.863671 0.028 Uiso 1 1 calc R . . . .
C15 C 0.9660(3) 0.44313(10) 1.0110(3) 0.0263(8) Uani 1 1 d . . . . .
H15 H 1.043732 0.441224 1.002879 0.032 Uiso 1 1 calc R . . . .
C16 C 0.9339(3) 0.46070(10) 1.1052(3) 0.0268(8) Uani 1 1 d . . . . .
C17 C 0.8197(3) 0.46384(10) 1.1140(3) 0.0249(8) Uani 1 1 d . . . . .
H17 H 0.796154 0.476478 1.177327 0.030 Uiso 1 1 calc R . . . .
C18 C 0.7395(3) 0.44891(9) 1.0323(3) 0.0213(7) Uani 1 1 d . . . . .
H18 H 0.661783 0.451030 1.040204 0.026 Uiso 1 1 calc R . . . .
C19 C 1.0215(3) 0.47531(12) 1.1975(3) 0.0376(10) Uani 1 1 d . . . . .
H19A H 1.025041 0.457904 1.262280 0.056 Uiso 1 1 calc GR . . . .
H19B H 1.000966 0.501343 1.219988 0.056 Uiso 1 1 calc GR . . . .
H19C H 1.095221 0.476132 1.170134 0.056 Uiso 1 1 calc GR . . . .
C20 C 0.6747(3) 0.42757(10) 0.7562(3) 0.0207(7) Uani 1 1 d . . . . .
C21 C 0.7323(3) 0.46374(11) 0.7242(3) 0.0303(9) Uani 1 1 d . . . . .
H21A H 0.809782 0.457677 0.712053 0.045 Uiso 1 1 calc GR . . . .
H21B H 0.733062 0.482811 0.784696 0.045 Uiso 1 1 calc GR . . . .
H21C H 0.691549 0.474355 0.655118 0.045 Uiso 1 1 calc GR . . . .
C22 C 0.8088(3) 0.36229(9) 1.1039(3) 0.0239(8) Uani 1 1 d . . . . .
H22 H 0.854567 0.360420 1.044969 0.029 Uiso 1 1 calc R . . . .
C23 C 0.8626(3) 0.36510(10) 1.2122(3) 0.0313(9) Uani 1 1 d . . . . .
H23 H 0.942450 0.365286 1.226634 0.038 Uiso 1 1 calc R . . . .
C24 C 0.7985(4) 0.36758(12) 1.2973(3) 0.0399(10) Uani 1 1 d . . . . .
H24 H 0.832959 0.369804 1.372655 0.048 Uiso 1 1 calc R . . . .
C25 C 0.6815(4) 0.36684(12) 1.2730(3) 0.0377(10) Uani 1 1 d . . . . .
H25 H 0.634869 0.367969 1.331408 0.045 Uiso 1 1 calc R . . . .
C26 C 0.6349(3) 0.36441(11) 1.1613(3) 0.0290(8) Uani 1 1 d . . . . .
H26 H 0.555226 0.364430 1.144121 0.035 Uiso 1 1 calc R . . . .
C27 C 0.6312(3) 0.32714(10) 0.5779(3) 0.0217(7) Uani 1 1 d . . . . .
H27 H 0.677677 0.349260 0.574189 0.026 Uiso 1 1 calc R . . . .
C28 C 0.6581(3) 0.29331(10) 0.5245(3) 0.0255(8) Uani 1 1 d . . . . .
H28 H 0.721560 0.292811 0.484262 0.031 Uiso 1 1 calc R . . . .
C29 C 0.5937(3) 0.26067(10) 0.5293(3) 0.0259(8) Uani 1 1 d . . . . .
H29 H 0.613116 0.237411 0.494266 0.031 Uiso 1 1 calc R . . . .
C30 C 0.4987(3) 0.26223(9) 0.5870(3) 0.0217(7) Uani 1 1 d . . . . .
C31 C 0.4756(3) 0.29747(9) 0.6374(3) 0.0178(7) Uani 1 1 d . . . . .
C32 C 0.3800(3) 0.30141(9) 0.6952(3) 0.0178(7) Uani 1 1 d . . . . .
C33 C 0.3064(3) 0.27038(9) 0.7027(3) 0.0211(7) Uani 1 1 d . . . . .
C34 C 0.2134(3) 0.27640(10) 0.7611(3) 0.0229(8) Uani 1 1 d . . . . .
H34 H 0.161259 0.256113 0.768165 0.028 Uiso 1 1 calc R . . . .
C35 C 0.1989(3) 0.31179(10) 0.8075(3) 0.0220(7) Uani 1 1 d . . . . .
H35 H 0.136311 0.316176 0.847363 0.026 Uiso 1 1 calc R . . . .
C36 C 0.2756(3) 0.34157(9) 0.7967(3) 0.0191(7) Uani 1 1 d . . . . .
H36 H 0.263692 0.365964 0.829639 0.023 Uiso 1 1 calc R . . . .
C37 C 0.4236(3) 0.23048(10) 0.5976(3) 0.0274(8) Uani 1 1 d . . . . .
H37 H 0.438656 0.206162 0.565796 0.033 Uiso 1 1 calc R . . . .
C38 C 0.3322(3) 0.23441(10) 0.6519(3) 0.0277(8) Uani 1 1 d . . . . .
H38 H 0.283641 0.212892 0.656491 0.033 Uiso 1 1 calc R . . . .
C39 C 0.3496(3) 0.44823(10) 0.7337(3) 0.0214(7) Uani 1 1 d . . . . .
C40 C 0.2358(3) 0.44273(10) 0.7034(3) 0.0299(9) Uani 1 1 d . . . . .
H40 H 0.200280 0.420407 0.728823 0.036 Uiso 1 1 calc R . . . .
C41 C 0.1726(4) 0.46935(11) 0.6363(3) 0.0350(10) Uani 1 1 d . . . . .
H41 H 0.094543 0.464736 0.615348 0.042 Uiso 1 1 calc R . . . .
C42 C 0.2204(4) 0.50233(12) 0.5993(3) 0.0369(10) Uani 1 1 d . . . . .
C43 C 0.3352(4) 0.50764(13) 0.6294(4) 0.0480(12) Uani 1 1 d . . . . .
H43 H 0.370385 0.530120 0.604496 0.058 Uiso 1 1 calc R . . . .
C44 C 0.4000(4) 0.48060(11) 0.6953(4) 0.0387(10) Uani 1 1 d . . . . .
H44 H 0.478674 0.484524 0.713788 0.046 Uiso 1 1 calc R . . . .
C45 C 0.1502(4) 0.53259(15) 0.5321(4) 0.0602(15) Uani 1 1 d . . . . .
H45A H 0.107643 0.520462 0.466226 0.090 Uiso 1 1 calc GR . . . .
H45B H 0.199607 0.552640 0.507702 0.090 Uiso 1 1 calc GR . . . .
H45C H 0.097737 0.544279 0.578804 0.090 Uiso 1 1 calc GR . . . .
C46 C 0.4309(3) 0.42178(9) 0.9081(3) 0.0187(7) Uani 1 1 d . . . . .
C47 C 0.3749(3) 0.45182(10) 0.9722(3) 0.0249(8) Uani 1 1 d . . . . .
H47A H 0.350957 0.440087 1.039611 0.037 Uiso 1 1 calc GR . . . .
H47B H 0.309130 0.462194 0.924890 0.037 Uiso 1 1 calc GR . . . .
H47C H 0.428208 0.472809 0.994109 0.037 Uiso 1 1 calc GR . . . .
C48 C 0.2869(3) 0.38400(10) 0.5068(3) 0.0254(8) Uani 1 1 d . . . . .
H48 H 0.242123 0.372388 0.557578 0.031 Uiso 1 1 calc R . . . .
C49 C 0.2377(3) 0.39199(11) 0.3981(3) 0.0304(9) Uani 1 1 d . . . . .
H49 H 0.160973 0.385763 0.375243 0.036 Uiso 1 1 calc R . . . .
C50 C 0.3019(4) 0.40906(13) 0.3240(3) 0.0395(10) Uani 1 1 d . . . . .
H50 H 0.269829 0.415098 0.249659 0.047 Uiso 1 1 calc R . . . .
C51 C 0.4134(4) 0.41723(15) 0.3597(3) 0.0492(12) Uani 1 1 d . . . . .
H51 H 0.459999 0.428466 0.309993 0.059 Uiso 1 1 calc R . . . .
C52 C 0.4559(4) 0.40872(13) 0.4693(3) 0.0413(11) Uani 1 1 d . . . . .
H52 H 0.532269 0.414998 0.494102 0.050 Uiso 1 1 calc R . . . .
B2 B -0.0242(4) 0.37402(12) 0.5867(3) 0.0247(8) Uani 1 1 d . U . . .
F5 F 0.0603(4) 0.34746(14) 0.6219(5) 0.0422(11) Uani 0.889(17) 1 d . U P A 1
F6 F -0.0386(5) 0.39994(14) 0.6683(5) 0.0520(15) Uani 0.889(17) 1 d . U P A 1
F7 F -0.1246(3) 0.35307(16) 0.5590(4) 0.0349(10) Uani 0.889(17) 1 d . U P A 1
F8 F 0.0028(4) 0.39258(16) 0.4909(4) 0.0334(10) Uani 0.889(17) 1 d . U P A 1
F5B F 0.031(4) 0.3438(11) 0.587(4) 0.044(7) Uani 0.111(17) 1 d . U P A 2
F6B F -0.001(3) 0.3866(11) 0.708(3) 0.035(7) Uani 0.111(17) 1 d . U P A 2
F7B F -0.135(3) 0.3681(16) 0.571(4) 0.042(8) Uani 0.111(17) 1 d . U P A 2
F8B F 0.020(4) 0.4027(12) 0.524(4) 0.037(7) Uani 0.111(17) 1 d . U P A 2
F1 F 0.1163(2) 0.37057(7) 0.16610(19) 0.0450(6) Uani 1 1 d . . . . .
F2 F 0.2156(2) 0.32075(7) 0.1045(2) 0.0503(7) Uani 1 1 d . . . . .
F3 F 0.2153(2) 0.37882(7) 0.0192(2) 0.0466(6) Uani 1 1 d . . . . .
F4 F 0.05700(18) 0.34195(6) -0.00064(17) 0.0336(5) Uani 1 1 d . . . . .
B1 B 0.1510(4) 0.35330(13) 0.0728(4) 0.0291(10) Uani 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 0.0033 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'
O O 0.0106 0.0060 '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
O1 Rh1 Rh2 85.40(6) . . ?
O1 Rh1 N1 93.60(10) . . ?
O1 Rh1 N2 174.08(10) . . ?
O1 Rh1 N3 89.95(10) . . ?
O1 Rh1 N4 85.59(10) . . ?
N1 Rh1 Rh2 96.89(7) . . ?
N1 Rh1 N3 176.45(11) . . ?
N1 Rh1 N4 86.00(10) . . ?
N2 Rh1 Rh2 97.83(7) . . ?
N2 Rh1 N1 81.12(11) . . ?
N2 Rh1 N3 95.33(11) . . ?
N2 Rh1 N4 91.35(11) . . ?
N3 Rh1 Rh2 83.51(7) . . ?
N3 Rh1 N4 94.16(10) . . ?
N4 Rh1 Rh2 170.69(7) . . ?
O2 Rh2 Rh1 86.22(6) . . ?
O2 Rh2 N5 95.14(10) . . ?
O2 Rh2 N7 88.98(10) . . ?
O2 Rh2 N8 85.66(9) . . ?
N5 Rh2 Rh1 95.60(7) . . ?
N5 Rh2 N7 175.80(11) . . ?
N5 Rh2 N8 85.68(10) . . ?
N6 Rh2 Rh1 94.98(7) . . ?
N6 Rh2 O2 176.56(10) . . ?
N6 Rh2 N5 81.53(11) . . ?
N6 Rh2 N7 94.35(11) . . ?
N6 Rh2 N8 93.15(10) . . ?
N7 Rh2 Rh1 83.89(7) . . ?
N7 Rh2 N8 95.42(10) . . ?
N8 Rh2 Rh1 171.87(7) . . ?
C46 O1 Rh1 121.7(2) . . ?
C20 O2 Rh2 120.8(2) . . ?
C1 N1 Rh1 128.9(2) . . ?
C1 N1 C5 118.4(3) . . ?
C5 N1 Rh1 112.6(2) . . ?
C6 N2 Rh1 113.1(2) . . ?
C10 N2 Rh1 129.2(2) . . ?
C10 N2 C6 117.6(3) . . ?
C13 N3 Rh1 119.2(2) . . ?
C20 N3 Rh1 122.5(2) . . ?
C20 N3 C13 118.2(3) . . ?
C22 N4 Rh1 126.5(2) . . ?
C22 N4 C26 116.5(3) . . ?
C26 N4 Rh1 116.7(2) . . ?
C27 N5 Rh2 129.0(2) . . ?
C27 N5 C31 118.3(3) . . ?
C31 N5 Rh2 112.6(2) . . ?
C32 N6 Rh2 112.8(2) . . ?
C36 N6 Rh2 129.5(2) . . ?
C36 N6 C32 117.7(3) . . ?
C39 N7 Rh2 118.0(2) . . ?
C46 N7 Rh2 122.4(2) . . ?
C46 N7 C39 119.6(3) . . ?
C48 N8 Rh2 124.7(2) . . ?
C48 N8 C52 117.4(3) . . ?
C52 N8 Rh2 117.7(2) . . ?
N1 C1 C2 122.0(3) . . ?
C3 C2 C1 120.3(3) . . ?
C2 C3 C4 119.1(3) . . ?
C3 C4 C11 124.1(3) . . ?
C5 C4 C3 117.5(3) . . ?
C5 C4 C11 118.4(3) . . ?
N1 C5 C4 122.7(3) . . ?
N1 C5 C6 116.7(3) . . ?
C4 C5 C6 120.6(3) . . ?
N2 C6 C5 116.5(3) . . ?
N2 C6 C7 123.6(3) . . ?
C7 C6 C5 119.9(3) . . ?
C6 C7 C8 116.8(3) . . ?
C6 C7 C12 119.1(3) . . ?
C8 C7 C12 124.1(3) . . ?
C9 C8 C7 119.6(3) . . ?
C8 C9 C10 120.0(3) . . ?
N2 C10 C9 122.5(3) . . ?
C12 C11 C4 121.0(3) . . ?
C11 C12 C7 120.9(3) . . ?
C14 C13 N3 120.7(3) . . ?
C14 C13 C18 119.4(3) . . ?
C18 C13 N3 119.8(3) . . ?
C13 C14 C15 120.1(3) . . ?
C16 C15 C14 121.2(3) . . ?
C15 C16 C17 118.3(3) . . ?
C15 C16 C19 120.6(4) . . ?
C17 C16 C19 121.0(3) . . ?
C18 C17 C16 121.2(3) . . ?
C17 C18 C13 119.8(3) . . ?
O2 C20 N3 122.0(3) . . ?
O2 C20 C21 115.3(3) . . ?
N3 C20 C21 122.8(3) . . ?
N4 C22 C23 125.0(4) . . ?
C24 C23 C22 118.3(4) . . ?
C23 C24 C25 119.3(4) . . ?
C26 C25 C24 118.3(4) . . ?
N4 C26 C25 122.6(4) . . ?
N5 C27 C28 122.0(3) . . ?
C29 C28 C27 120.6(3) . . ?
C28 C29 C30 118.9(3) . . ?
C29 C30 C37 124.7(3) . . ?
C31 C30 C29 117.5(3) . . ?
C31 C30 C37 117.8(3) . . ?
N5 C31 C30 122.7(3) . . ?
N5 C31 C32 116.6(3) . . ?
C30 C31 C32 120.6(3) . . ?
N6 C32 C31 116.4(3) . . ?
N6 C32 C33 122.9(3) . . ?
C33 C32 C31 120.8(3) . . ?
C32 C33 C34 117.6(3) . . ?
C32 C33 C38 117.8(3) . . ?
C34 C33 C38 124.5(3) . . ?
C35 C34 C33 119.1(3) . . ?
C34 C35 C36 120.3(3) . . ?
N6 C36 C35 122.4(3) . . ?
C38 C37 C30 121.4(3) . . ?
C37 C38 C33 121.5(3) . . ?
C40 C39 N7 121.0(3) . . ?
C44 C39 N7 120.0(3) . . ?
C44 C39 C40 118.9(3) . . ?
C39 C40 C41 120.8(4) . . ?
C42 C41 C40 121.3(4) . . ?
C41 C42 C43 117.7(4) . . ?
C41 C42 C45 121.4(4) . . ?
C43 C42 C45 120.9(4) . . ?
C42 C43 C44 121.3(4) . . ?
C39 C44 C43 119.9(4) . . ?
O1 C46 N7 121.5(3) . . ?
O1 C46 C47 115.3(3) . . ?
N7 C46 C47 123.3(3) . . ?
N8 C48 C49 122.7(3) . . ?
C50 C49 C48 119.1(4) . . ?
C51 C50 C49 118.9(4) . . ?
C50 C51 C52 118.6(4) . . ?
N8 C52 C51 123.3(4) . . ?
F5 B2 F7 107.4(4) . . ?
F6 B2 F5 111.7(4) . . ?
F6 B2 F7 109.2(4) . . ?
F6 B2 F8 110.9(4) . . ?
F8 B2 F5 108.7(4) . . ?
F8 B2 F7 108.8(4) . . ?
F5B B2 F6B 102.1(18) . . ?
F5B B2 F7B 113(2) . . ?
F5B B2 F8B 112(3) . . ?
F7B B2 F6B 104(2) . . ?
F7B B2 F8B 118(2) . . ?
F8B B2 F6B 106.3(18) . . ?
F1 B1 F2 110.0(3) . . ?
F1 B1 F3 110.1(3) . . ?
F1 B1 F4 109.5(3) . . ?
F2 B1 F4 108.8(3) . . ?
F3 B1 F2 108.8(3) . . ?
F3 B1 F4 109.7(3) . . ?
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 2.5785(4) . ?
Rh1 O1 2.024(2) . ?
Rh1 N1 2.041(3) . ?
Rh1 N2 2.029(3) . ?
Rh1 N3 2.068(3) . ?
Rh1 N4 2.233(3) . ?
Rh2 O2 2.022(2) . ?
Rh2 N5 2.027(3) . ?
Rh2 N6 2.017(3) . ?
Rh2 N7 2.051(3) . ?
Rh2 N8 2.261(3) . ?
O1 C46 1.287(4) . ?
O2 C20 1.288(4) . ?
N1 C1 1.330(4) . ?
N1 C5 1.372(4) . ?
N2 C6 1.372(4) . ?
N2 C10 1.329(4) . ?
N3 C13 1.436(4) . ?
N3 C20 1.309(4) . ?
N4 C22 1.319(4) . ?
N4 C26 1.356(5) . ?
N5 C27 1.331(4) . ?
N5 C31 1.368(4) . ?
N6 C32 1.375(4) . ?
N6 C36 1.330(4) . ?
N7 C39 1.441(4) . ?
N7 C46 1.311(4) . ?
N8 C48 1.334(4) . ?
N8 C52 1.348(5) . ?
C1 C2 1.395(5) . ?
C2 C3 1.371(5) . ?
C3 C4 1.408(5) . ?
C4 C5 1.400(5) . ?
C4 C11 1.435(5) . ?
C5 C6 1.418(5) . ?
C6 C7 1.395(5) . ?
C7 C8 1.415(5) . ?
C7 C12 1.429(5) . ?
C8 C9 1.359(5) . ?
C9 C10 1.399(5) . ?
C11 C12 1.352(5) . ?
C13 C14 1.385(5) . ?
C13 C18 1.393(5) . ?
C14 C15 1.386(5) . ?
C15 C16 1.380(5) . ?
C16 C17 1.389(5) . ?
C16 C19 1.515(5) . ?
C17 C18 1.383(5) . ?
C20 C21 1.501(5) . ?
C22 C23 1.381(5) . ?
C23 C24 1.355(6) . ?
C24 C25 1.395(6) . ?
C25 C26 1.390(5) . ?
C27 C28 1.391(5) . ?
C28 C29 1.372(5) . ?
C29 C30 1.406(5) . ?
C30 C31 1.404(4) . ?
C30 C37 1.435(5) . ?
C31 C32 1.417(5) . ?
C32 C33 1.398(5) . ?
C33 C34 1.403(5) . ?
C33 C38 1.436(5) . ?
C34 C35 1.365(5) . ?
C35 C36 1.396(5) . ?
C37 C38 1.349(5) . ?
C39 C40 1.379(5) . ?
C39 C44 1.377(5) . ?
C40 C41 1.384(5) . ?
C41 C42 1.375(6) . ?
C42 C43 1.388(6) . ?
C42 C45 1.511(5) . ?
C43 C44 1.396(6) . ?
C46 C47 1.500(4) . ?
C48 C49 1.391(5) . ?
C49 C50 1.379(5) . ?
C50 C51 1.379(6) . ?
C51 C52 1.382(5) . ?
B2 F5 1.393(6) . ?
B2 F6 1.356(5) . ?
B2 F7 1.407(6) . ?
B2 F8 1.390(5) . ?
B2 F5B 1.23(4) . ?
B2 F6B 1.52(3) . ?
B2 F7B 1.33(3) . ?
B2 F8B 1.39(3) . ?
F1 B1 1.379(5) . ?
F2 B1 1.391(5) . ?
F3 B1 1.381(5) . ?
F4 B1 1.396(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352528
