#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/78/7127835.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_7127835
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         'C58 H53 N9 Rh2, 2(B F4), C4 H10 O'
_chemical_formula_sum            'C62 H63 B2 F8 N9 O Rh2'
_chemical_formula_weight         1329.65
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-07-17
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6133)
;
_audit_update_record
;
2020-12-04 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.1265(5)
_cell_length_b                   20.9437(5)
_cell_length_c                   24.5322(6)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      22.216
_cell_measurement_theta_min      2.307
_cell_volume                     11368.5(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 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            161251
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.575
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              fine-focus
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.0916
_exptl_absorpt_correction_T_min  0.0617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0743 before and 0.0673 after correction.
The Ratio of minimum to maximum transmission is 0.6900.
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    1.554
_exptl_crystal_description       Block
_exptl_crystal_F_000             5424
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.097
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         10012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0472
_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)+(0.0415P)²+27.9983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7079
_reflns_number_total             10012
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07659g2.cif
_cod_data_source_block           Turro_HM_5_52a
_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               7127835
_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   0.939
_shelx_estimated_absorpt_t_min   0.903
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4S(H4SA,H4SB), C5S(H5SA,H5SB)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10), C13(H13), C14(H14), C16(H16), C17(H17),
 C20(H20), C21(H21), C23(H23), C24(H24), C27(H27), C28(H28), C30(H30), C31(H31),
  C33(H33), C34(H34), C35(H35), C40(H40), C41(H41), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46), C47(H47), C52(H52), C53(H53), C54(H54), C55(H55),
  C56(H56)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C2S(H2SA,H2SB,H2SC), C4(H4A,H4B,H4C), C11(H11A,H11B,H11C),
 C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C32(H32A,H32B,H32C), C3S(H3SA,H3SB,
 H3SC), C6S(H6SA,H6SB,H6SC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Rh1 Rh 0.35373(2) 0.31947(2) 0.55212(2) 0.02662(11) Uani 1 1 d . . . . .
Rh2 Rh 0.34764(2) 0.20418(2) 0.58282(2) 0.02532(11) Uani 1 1 d . . . . .
N1 N 0.31696(17) 0.28775(18) 0.47891(16) 0.0286(9) Uani 1 1 d . . . . .
N1S N 0.35626(17) 0.41682(18) 0.52846(16) 0.0288(9) Uani 1 1 d . . . . .
N2 N 0.34142(16) 0.18611(16) 0.50304(15) 0.0265(9) Uani 1 1 d . . . . .
N3 N 0.43698(17) 0.29478(17) 0.52278(16) 0.0287(9) Uani 1 1 d . . . . .
N4 N 0.43872(17) 0.20568(17) 0.57619(16) 0.0279(9) Uani 1 1 d . . . . .
N5 N 0.38815(19) 0.34488(17) 0.62606(17) 0.0331(10) Uani 1 1 d . . . . .
N6 N 0.27457(18) 0.34303(17) 0.59092(16) 0.0311(10) Uani 1 1 d . . . . .
N8 N 0.3441(2) 0.21196(18) 0.66671(17) 0.0359(10) Uani 1 1 d . . . . .
N9 N 0.25593(18) 0.19985(17) 0.59187(15) 0.0273(9) Uani 1 1 d . . . . .
C1 C 0.3239(2) 0.2267(2) 0.46531(19) 0.0289(11) Uani 1 1 d . . . . .
C1S C 0.3514(2) 0.4671(2) 0.5137(2) 0.0345(11) Uani 1 1 d . . . . .
C2 C 0.3124(2) 0.2029(2) 0.40819(19) 0.0329(12) Uani 1 1 d . . . . .
H2A H 0.274979 0.221938 0.394250 0.049 Uiso 1 1 calc R U . . .
H2B H 0.308477 0.156342 0.408624 0.049 Uiso 1 1 calc R U . . .
H2C H 0.346219 0.215135 0.384595 0.049 Uiso 1 1 calc R U . . .
C2S C 0.3443(3) 0.5312(2) 0.4912(2) 0.0463(14) Uani 1 1 d . . . . .
H2SA H 0.377717 0.540265 0.466254 0.069 Uiso 1 1 calc R U . . .
H2SB H 0.344352 0.562430 0.520951 0.069 Uiso 1 1 calc R U . . .
H2SC H 0.305877 0.533795 0.471417 0.069 Uiso 1 1 calc R U . . .
C3 C 0.4674(2) 0.2453(2) 0.54248(19) 0.0293(11) Uani 1 1 d . . . . .
C4 C 0.5318(2) 0.2351(2) 0.5254(2) 0.0316(11) Uani 1 1 d . . . . .
H4A H 0.556747 0.270379 0.538844 0.047 Uiso 1 1 calc R U . . .
H4B H 0.534078 0.233501 0.485494 0.047 Uiso 1 1 calc R U . . .
H4C H 0.546590 0.194752 0.540574 0.047 Uiso 1 1 calc R U . . .
C5 C 0.2900(2) 0.3308(2) 0.44054(19) 0.0305(11) Uani 1 1 d . . . . .
C6 C 0.3238(2) 0.3787(2) 0.4164(2) 0.0354(12) Uani 1 1 d . . . . .
H6 H 0.365918 0.381516 0.423538 0.042 Uiso 1 1 calc R U . . .
C7 C 0.2969(3) 0.4227(2) 0.3818(2) 0.0429(14) Uani 1 1 d . . . . .
H7 H 0.320722 0.455644 0.366115 0.052 Uiso 1 1 calc R U . . .
C8 C 0.2365(3) 0.4193(3) 0.3700(2) 0.0472(15) Uani 1 1 d . . . . .
C9 C 0.2032(2) 0.3700(3) 0.3923(2) 0.0447(14) Uani 1 1 d . . . . .
H9 H 0.161703 0.365942 0.383159 0.054 Uiso 1 1 calc R U . . .
C10 C 0.2290(2) 0.3265(2) 0.4277(2) 0.0357(12) Uani 1 1 d . . . . .
H10 H 0.205011 0.293570 0.443179 0.043 Uiso 1 1 calc R U . . .
C11 C 0.2075(3) 0.4685(3) 0.3334(3) 0.077(2) Uani 1 1 d . . . . .
H11A H 0.192071 0.447605 0.300459 0.115 Uiso 1 1 calc R U . . .
H11B H 0.237555 0.500736 0.323156 0.115 Uiso 1 1 calc R U . . .
H11C H 0.174040 0.489135 0.352746 0.115 Uiso 1 1 calc R U . . .
C12 C 0.3574(2) 0.1216(2) 0.49208(18) 0.0273(10) Uani 1 1 d . . . . .
C13 C 0.4101(2) 0.1063(2) 0.46439(19) 0.0312(11) Uani 1 1 d . . . . .
H13 H 0.434280 0.139064 0.448837 0.037 Uiso 1 1 calc R U . . .
C14 C 0.4275(2) 0.0427(2) 0.4595(2) 0.0332(12) Uani 1 1 d . . . . .
H14 H 0.463474 0.032510 0.440313 0.040 Uiso 1 1 calc R U . . .
C15 C 0.3933(2) -0.0058(2) 0.4820(2) 0.0324(12) Uani 1 1 d . . . . .
C16 C 0.3405(2) 0.0098(2) 0.5085(2) 0.0328(12) Uani 1 1 d . . . . .
H16 H 0.316068 -0.023096 0.523432 0.039 Uiso 1 1 calc R U . . .
C17 C 0.3226(2) 0.0729(2) 0.51359(19) 0.0300(11) Uani 1 1 d . . . . .
H17 H 0.286053 0.082748 0.532047 0.036 Uiso 1 1 calc R U . . .
C18 C 0.4146(2) -0.0740(2) 0.4786(2) 0.0410(13) Uani 1 1 d . . . . .
H18A H 0.442693 -0.082706 0.508553 0.061 Uiso 1 1 calc R U . . .
H18B H 0.435177 -0.080891 0.443691 0.061 Uiso 1 1 calc R U . . .
H18C H 0.379795 -0.102747 0.481270 0.061 Uiso 1 1 calc R U . . .
C19 C 0.4637(2) 0.3333(2) 0.4810(2) 0.0316(11) Uani 1 1 d . . . . .
C20 C 0.4881(2) 0.3928(2) 0.4934(2) 0.0340(12) Uani 1 1 d . . . . .
H20 H 0.489493 0.407004 0.530183 0.041 Uiso 1 1 calc R U . . .
C21 C 0.5103(2) 0.4314(2) 0.4522(3) 0.0457(14) Uani 1 1 d . . . . .
H21 H 0.526831 0.471859 0.461339 0.055 Uiso 1 1 calc R U . . .
C22 C 0.5092(2) 0.4128(3) 0.3988(2) 0.0458(15) Uani 1 1 d . . . . .
C23 C 0.4856(2) 0.3536(3) 0.3867(2) 0.0437(14) Uani 1 1 d . . . . .
H23 H 0.485103 0.339641 0.349849 0.052 Uiso 1 1 calc R U . . .
C24 C 0.4624(2) 0.3135(2) 0.4270(2) 0.0386(13) Uani 1 1 d . . . . .
H24 H 0.445959 0.273082 0.417648 0.046 Uiso 1 1 calc R U . . .
C25 C 0.5343(3) 0.4555(3) 0.3548(3) 0.077(2) Uani 1 1 d . . . . .
H25A H 0.578236 0.458867 0.359003 0.115 Uiso 1 1 calc R U . . .
H25B H 0.516164 0.498066 0.357883 0.115 Uiso 1 1 calc R U . . .
H25C H 0.524841 0.437402 0.318999 0.115 Uiso 1 1 calc R U . . .
C26 C 0.4704(2) 0.1591(2) 0.60740(18) 0.0266(10) Uani 1 1 d . . . . .
C27 C 0.5192(2) 0.1739(2) 0.6404(2) 0.0334(12) Uani 1 1 d . . . . .
H27 H 0.534928 0.216144 0.640687 0.040 Uiso 1 1 calc R U . . .
C28 C 0.5450(2) 0.1273(2) 0.6729(2) 0.0387(13) Uani 1 1 d . . . . .
H28 H 0.578659 0.137983 0.695148 0.046 Uiso 1 1 calc R U . . .
C29 C 0.5229(2) 0.0653(2) 0.6738(2) 0.0350(12) Uani 1 1 d . . . . .
C30 C 0.4738(2) 0.0511(2) 0.6410(2) 0.0311(11) Uani 1 1 d . . . . .
H30 H 0.457945 0.008964 0.641146 0.037 Uiso 1 1 calc R U . . .
C31 C 0.4474(2) 0.0967(2) 0.60831(19) 0.0284(11) Uani 1 1 d . . . . .
H31 H 0.413513 0.085861 0.586351 0.034 Uiso 1 1 calc R U . . .
C32 C 0.5519(3) 0.0138(3) 0.7077(2) 0.0453(14) Uani 1 1 d . . . . .
H32A H 0.569164 -0.018778 0.683653 0.068 Uiso 1 1 calc R U . . .
H32B H 0.521368 -0.005720 0.731327 0.068 Uiso 1 1 calc R U . . .
H32C H 0.583971 0.032521 0.730119 0.068 Uiso 1 1 calc R U . . .
C33 C 0.4450(2) 0.3470(2) 0.6422(2) 0.0375(13) Uani 1 1 d . . . . .
H33 H 0.475818 0.338772 0.616200 0.045 Uiso 1 1 calc R U . . .
C34 C 0.4620(3) 0.3607(2) 0.6956(2) 0.0459(15) Uani 1 1 d . . . . .
H34 H 0.503513 0.361787 0.705513 0.055 Uiso 1 1 calc R U . . .
C35 C 0.4186(3) 0.3725(2) 0.7334(2) 0.0487(16) Uani 1 1 d . . . . .
H35 H 0.429777 0.381157 0.770006 0.058 Uiso 1 1 calc R U . . .
C36 C 0.3573(3) 0.3719(2) 0.7187(2) 0.0431(14) Uani 1 1 d . . . . .
C37 C 0.3444(2) 0.3580(2) 0.6636(2) 0.0358(12) Uani 1 1 d . . . . .
C38 C 0.2834(2) 0.3565(2) 0.6453(2) 0.0350(12) Uani 1 1 d . . . . .
C39 C 0.2358(3) 0.3695(2) 0.6814(2) 0.0408(13) Uani 1 1 d . . . . .
C40 C 0.1773(3) 0.3698(2) 0.6590(2) 0.0413(13) Uani 1 1 d . . . . .
H40 H 0.143460 0.377992 0.681776 0.050 Uiso 1 1 calc R U . . .
C41 C 0.1690(2) 0.3586(2) 0.6051(2) 0.0376(13) Uani 1 1 d . . . . .
H41 H 0.129533 0.360023 0.589781 0.045 Uiso 1 1 calc R U . . .
C42 C 0.2187(2) 0.3449(2) 0.5724(2) 0.0336(12) Uani 1 1 d . . . . .
H42 H 0.212049 0.336451 0.534820 0.040 Uiso 1 1 calc R U . . .
C43 C 0.3078(3) 0.3825(2) 0.7545(2) 0.0495(16) Uani 1 1 d . . . . .
H43 H 0.315820 0.390704 0.791901 0.059 Uiso 1 1 calc R U . . .
C44 C 0.2505(3) 0.3814(2) 0.7375(2) 0.0491(15) Uani 1 1 d . . . . .
H44 H 0.218897 0.388617 0.762947 0.059 Uiso 1 1 calc R U . . .
C45 C 0.3838(3) 0.2137(2) 0.7047(2) 0.0430(14) Uani 1 1 d . . . . .
H45 H 0.424680 0.214589 0.692949 0.052 Uiso 1 1 calc R U . . .
C46 C 0.3750(3) 0.2145(3) 0.7605(2) 0.0514(15) Uani 1 1 d . . . . .
H46 H 0.408149 0.214723 0.785169 0.062 Uiso 1 1 calc R U . . .
C47 C 0.3174(4) 0.2149(3) 0.7783(2) 0.066(2) Uani 1 1 d . . . . .
H47 H 0.309525 0.215897 0.816380 0.079 Uiso 1 1 calc R U . . .
C48 C 0.2681(3) 0.2138(3) 0.7410(2) 0.0525(16) Uani 1 1 d . . . . .
C49 C 0.2841(3) 0.2113(2) 0.6855(2) 0.0419(13) Uani 1 1 d . . . . .
C50 C 0.2371(3) 0.2057(2) 0.6453(2) 0.0414(13) Uani 1 1 d . . . . .
C51 C 0.1763(3) 0.2060(3) 0.6609(2) 0.0473(14) Uani 1 1 d . . . . .
C52 C 0.1335(3) 0.1987(2) 0.6194(3) 0.0465(14) Uani 1 1 d . . . . .
H52 H 0.091649 0.199144 0.627898 0.056 Uiso 1 1 calc R U . . .
C53 C 0.1511(2) 0.1912(2) 0.5683(2) 0.0415(13) Uani 1 1 d . . . . .
H53 H 0.122177 0.185099 0.540200 0.050 Uiso 1 1 calc R U . . .
C54 C 0.2131(2) 0.1924(2) 0.5561(2) 0.0413(13) Uani 1 1 d . . . . .
H54 H 0.224599 0.187371 0.518993 0.050 Uiso 1 1 calc R U . . .
C55 C 0.2049(3) 0.2151(3) 0.7557(3) 0.0573(17) Uani 1 1 d . . . . .
H55 H 0.194027 0.217668 0.793132 0.069 Uiso 1 1 calc R U . . .
C56 C 0.1618(3) 0.2129(3) 0.7185(3) 0.0586(17) Uani 1 1 d . . . . .
H56 H 0.120729 0.215909 0.729497 0.070 Uiso 1 1 calc R U . . .
F1 F 0.5282(2) 0.2738(2) 0.81106(16) 0.0866(13) Uani 1 1 d . . . . .
F2 F 0.53380(15) 0.31707(17) 0.89527(14) 0.0634(10) Uani 1 1 d . . . . .
F3 F 0.44745(15) 0.31965(16) 0.84732(13) 0.0583(9) Uani 1 1 d . . . . .
F4 F 0.52736(15) 0.37978(16) 0.82035(15) 0.0658(10) Uani 1 1 d . . . . .
B1 B 0.5096(3) 0.3230(3) 0.8441(3) 0.0458(16) Uani 1 1 d . . . . .
F5 F 0.41553(18) 0.6248(3) 0.39332(18) 0.1048(16) Uani 1 1 d . . . . .
F6 F 0.34016(15) 0.66760(16) 0.43878(13) 0.0582(9) Uani 1 1 d . . . . .
F7 F 0.3668(3) 0.7080(2) 0.35844(19) 0.1211(19) Uani 1 1 d . . . . .
F8 F 0.32212(18) 0.6141(2) 0.36150(16) 0.0812(12) Uani 1 1 d . . . . .
B2 B 0.3614(3) 0.6528(4) 0.3877(3) 0.0515(18) Uani 1 1 d . . . . .
O1S O 0.1925(3) 0.5150(3) 0.7022(3) 0.1029(19) Uani 1 1 d . . . . .
C3S C 0.1102(4) 0.4816(7) 0.7677(3) 0.150(5) Uani 1 1 d . . . . .
H3SA H 0.091905 0.454590 0.739599 0.224 Uiso 1 1 calc R U . . .
H3SB H 0.078309 0.499954 0.790640 0.224 Uiso 1 1 calc R U . . .
H3SC H 0.137383 0.455869 0.790312 0.224 Uiso 1 1 calc R U . . .
C4S C 0.1501(4) 0.5416(4) 0.7375(4) 0.105(3) Uani 1 1 d . . . . .
H4SA H 0.122344 0.569838 0.716975 0.126 Uiso 1 1 calc R U . . .
H4SB H 0.170773 0.567513 0.765643 0.126 Uiso 1 1 calc R U . . .
C5S C 0.2318(5) 0.5502(4) 0.6708(4) 0.104(4) Uani 1 1 d . . . . .
H5SA H 0.253023 0.579176 0.696318 0.125 Uiso 1 1 calc R U . . .
H5SB H 0.206158 0.577771 0.647537 0.125 Uiso 1 1 calc R U . . .
C6S C 0.2762(4) 0.5255(3) 0.6366(3) 0.078(2) Uani 1 1 d . . . . .
H6SA H 0.258203 0.493559 0.612347 0.117 Uiso 1 1 calc R U . . .
H6SB H 0.307929 0.505460 0.658616 0.117 Uiso 1 1 calc R U . . .
H6SC H 0.293723 0.560058 0.614813 0.117 Uiso 1 1 calc R U . . .
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
N1 Rh1 Rh2 86.07(10) . . ?
N1 Rh1 N1S 94.65(15) . . ?
N1S Rh1 Rh2 177.90(11) . . ?
N3 Rh1 Rh2 84.92(10) . . ?
N3 Rh1 N1 88.15(15) . . ?
N3 Rh1 N1S 97.06(15) . . ?
N3 Rh1 N6 173.00(16) . . ?
N5 Rh1 Rh2 90.24(11) . . ?
N5 Rh1 N1 176.20(15) . . ?
N5 Rh1 N1S 89.00(15) . . ?
N5 Rh1 N3 92.44(16) . . ?
N5 Rh1 N6 80.99(16) . . ?
N6 Rh1 Rh2 92.63(10) . . ?
N6 Rh1 N1 98.24(15) . . ?
N6 Rh1 N1S 85.32(15) . . ?
N2 Rh2 Rh1 83.85(10) . . ?
N2 Rh2 N4 89.58(15) . . ?
N2 Rh2 N8 171.12(16) . . ?
N2 Rh2 N9 91.70(15) . . ?
N4 Rh2 Rh1 84.74(10) . . ?
N4 Rh2 N8 96.73(16) . . ?
N4 Rh2 N9 177.68(15) . . ?
N8 Rh2 Rh1 102.89(11) . . ?
N9 Rh2 Rh1 97.32(10) . . ?
N9 Rh2 N8 81.79(16) . . ?
C1 N1 Rh1 118.5(3) . . ?
C1 N1 C5 119.3(4) . . ?
C5 N1 Rh1 121.9(3) . . ?
C1S N1S Rh1 172.3(4) . . ?
C1 N2 Rh2 126.0(3) . . ?
C1 N2 C12 123.7(4) . . ?
C12 N2 Rh2 110.3(3) . . ?
C3 N3 Rh1 121.8(3) . . ?
C3 N3 C19 119.4(4) . . ?
C19 N3 Rh1 118.8(3) . . ?
C3 N4 Rh2 122.3(3) . . ?
C3 N4 C26 121.7(4) . . ?
C26 N4 Rh2 115.9(3) . . ?
C33 N5 Rh1 129.2(4) . . ?
C33 N5 C37 117.8(5) . . ?
C37 N5 Rh1 112.9(3) . . ?
C38 N6 Rh1 112.1(3) . . ?
C42 N6 Rh1 130.3(3) . . ?
C42 N6 C38 117.5(4) . . ?
C45 N8 Rh2 134.4(4) . . ?
C45 N8 C49 114.2(5) . . ?
C49 N8 Rh2 111.3(3) . . ?
C50 N9 Rh2 113.5(3) . . ?
C54 N9 Rh2 130.9(4) . . ?
C54 N9 C50 115.6(5) . . ?
N1 C1 C2 122.0(4) . . ?
N2 C1 N1 118.6(4) . . ?
N2 C1 C2 119.4(4) . . ?
N1S C1S C2S 176.6(6) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
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 . . ?
N3 C3 N4 118.1(4) . . ?
N3 C3 C4 119.4(4) . . ?
N4 C3 C4 122.5(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 120.9(4) . . ?
C6 C5 C10 118.3(4) . . ?
C10 C5 N1 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(5) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(5) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 118.3(5) . . ?
C7 C8 C11 120.4(6) . . ?
C9 C8 C11 121.3(5) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.5(5) . . ?
C10 C9 H9 119.3 . . ?
C5 C10 H10 120.0 . . ?
C9 C10 C5 120.0(5) . . ?
C9 C10 H10 120.0 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N2 121.4(4) . . ?
C17 C12 N2 119.4(4) . . ?
C17 C12 C13 119.0(4) . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(4) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.3(5) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C18 120.4(4) . . ?
C16 C15 C14 118.5(4) . . ?
C16 C15 C18 121.1(4) . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.9(4) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 C16 120.6(4) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N3 120.5(5) . . ?
C24 C19 N3 120.5(4) . . ?
C24 C19 C20 118.9(5) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(5) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(5) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C23 118.0(5) . . ?
C21 C22 C25 120.7(6) . . ?
C23 C22 C25 121.2(6) . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.8(5) . . ?
C24 C23 H23 119.1 . . ?
C19 C24 C23 119.4(5) . . ?
C19 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N4 122.9(4) . . ?
C27 C26 C31 118.9(4) . . ?
C31 C26 N4 117.9(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(5) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.5(5) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 C32 121.9(5) . . ?
C30 C29 C28 118.0(4) . . ?
C30 C29 C32 120.1(5) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.5(4) . . ?
C31 C30 H30 119.3 . . ?
C26 C31 H31 120.0 . . ?
C30 C31 C26 120.0(4) . . ?
C30 C31 H31 120.0 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 H33 118.4 . . ?
N5 C33 C34 123.2(6) . . ?
C34 C33 H33 118.4 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.2(6) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.5(5) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C37 116.3(5) . . ?
C35 C36 C43 125.8(5) . . ?
C37 C36 C43 117.9(5) . . ?
N5 C37 C36 123.0(5) . . ?
N5 C37 C38 117.0(4) . . ?
C36 C37 C38 120.0(5) . . ?
N6 C38 C37 116.5(5) . . ?
N6 C38 C39 123.0(5) . . ?
C39 C38 C37 120.5(5) . . ?
C38 C39 C40 116.5(5) . . ?
C38 C39 C44 117.9(5) . . ?
C40 C39 C44 125.6(5) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(5) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.3(5) . . ?
C42 C41 H41 120.3 . . ?
N6 C42 C41 123.3(5) . . ?
N6 C42 H42 118.3 . . ?
C41 C42 H42 118.3 . . ?
C36 C43 H43 118.8 . . ?
C44 C43 C36 122.4(6) . . ?
C44 C43 H43 118.8 . . ?
C39 C44 H44 119.4 . . ?
C43 C44 C39 121.2(6) . . ?
C43 C44 H44 119.4 . . ?
N8 C45 H45 115.7 . . ?
N8 C45 C46 128.6(6) . . ?
C46 C45 H45 115.7 . . ?
C45 C46 H46 121.5 . . ?
C47 C46 C45 116.9(6) . . ?
C47 C46 H46 121.5 . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 121.1(6) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 C55 125.4(6) . . ?
C49 C48 C47 115.5(6) . . ?
C49 C48 C55 119.1(6) . . ?
N8 C49 C48 123.7(5) . . ?
N8 C49 C50 117.2(5) . . ?
C48 C49 C50 119.1(6) . . ?
N9 C50 C49 116.2(5) . . ?
N9 C50 C51 123.3(5) . . ?
C51 C50 C49 120.4(5) . . ?
C50 C51 C56 118.5(6) . . ?
C52 C51 C50 116.8(5) . . ?
C52 C51 C56 124.7(6) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.3(5) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 120.4 . . ?
C52 C53 C54 119.3(6) . . ?
C54 C53 H53 120.4 . . ?
N9 C54 C53 124.7(5) . . ?
N9 C54 H54 117.7 . . ?
C53 C54 H54 117.7 . . ?
C48 C55 H55 119.2 . . ?
C56 C55 C48 121.6(6) . . ?
C56 C55 H55 119.2 . . ?
C51 C56 H56 119.5 . . ?
C55 C56 C51 121.0(6) . . ?
C55 C56 H56 119.5 . . ?
F1 B1 F3 107.1(6) . . ?
F1 B1 F4 108.2(5) . . ?
F2 B1 F1 110.8(5) . . ?
F2 B1 F3 109.4(5) . . ?
F2 B1 F4 110.7(5) . . ?
F3 B1 F4 110.6(5) . . ?
F5 B2 F6 108.2(5) . . ?
F5 B2 F7 110.2(6) . . ?
F5 B2 F8 111.2(6) . . ?
F7 B2 F6 108.5(6) . . ?
F8 B2 F6 110.4(5) . . ?
F8 B2 F7 108.3(6) . . ?
C5S O1S C4S 123.9(8) . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C4S C3S H3SA 109.5 . . ?
C4S C3S H3SB 109.5 . . ?
C4S C3S H3SC 109.5 . . ?
O1S C4S C3S 108.9(7) . . ?
O1S C4S H4SA 109.9 . . ?
O1S C4S H4SB 109.9 . . ?
C3S C4S H4SA 109.9 . . ?
C3S C4S H4SB 109.9 . . ?
H4SA C4S H4SB 108.3 . . ?
O1S C5S H5SA 105.9 . . ?
O1S C5S H5SB 105.9 . . ?
O1S C5S C6S 125.7(8) . . ?
H5SA C5S H5SB 106.2 . . ?
C6S C5S H5SA 105.9 . . ?
C6S C5S H5SB 105.9 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 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 2.5329(5) . ?
Rh1 N1 2.081(4) . ?
Rh1 N1S 2.121(4) . ?
Rh1 N3 2.044(4) . ?
Rh1 N5 2.038(4) . ?
Rh1 N6 2.054(4) . ?
Rh2 N2 1.998(4) . ?
Rh2 N4 2.022(4) . ?
Rh2 N8 2.066(4) . ?
Rh2 N9 2.043(4) . ?
N1 C1 1.330(6) . ?
N1 C5 1.433(6) . ?
N1S C1S 1.118(6) . ?
N2 C1 1.315(6) . ?
N2 C12 1.423(6) . ?
N3 C3 1.327(6) . ?
N3 C19 1.431(6) . ?
N4 C3 1.332(6) . ?
N4 C26 1.425(6) . ?
N5 C33 1.320(6) . ?
N5 C37 1.365(6) . ?
N6 C38 1.377(6) . ?
N6 C42 1.318(6) . ?
N8 C45 1.282(6) . ?
N8 C49 1.406(7) . ?
N9 C50 1.381(6) . ?
N9 C54 1.302(6) . ?
C1 C2 1.509(6) . ?
C1S C2S 1.459(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3 C4 1.500(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.384(7) . ?
C5 C10 1.390(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.369(8) . ?
C8 C9 1.382(8) . ?
C8 C11 1.510(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(7) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.387(6) . ?
C12 C17 1.383(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(7) . ?
C15 C16 1.377(6) . ?
C15 C18 1.505(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(6) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.393(7) . ?
C19 C24 1.388(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.367(8) . ?
C22 C23 1.378(8) . ?
C22 C25 1.509(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(7) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.385(6) . ?
C26 C31 1.402(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(7) . ?
C29 C30 1.383(7) . ?
C29 C32 1.506(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(6) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.393(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.357(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.404(8) . ?
C36 C37 1.411(7) . ?
C36 C43 1.420(8) . ?
C37 C38 1.422(7) . ?
C38 C39 1.403(7) . ?
C39 C40 1.405(8) . ?
C39 C44 1.436(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.356(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(7) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.335(8) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.383(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.348(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.425(9) . ?
C48 C49 1.406(7) . ?
C48 C55 1.445(9) . ?
C49 C50 1.437(8) . ?
C50 C51 1.400(8) . ?
C51 C52 1.399(8) . ?
C51 C56 1.456(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.321(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.404(7) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.320(9) . ?
C56 H56 0.9500 . ?
F1 B1 1.375(8) . ?
F2 B1 1.370(7) . ?
F3 B1 1.379(7) . ?
F4 B1 1.380(7) . ?
F5 B2 1.340(8) . ?
F6 B2 1.373(8) . ?
F7 B2 1.368(8) . ?
F8 B2 1.352(8) . ?
O1S C4S 1.394(9) . ?
O1S C5S 1.377(9) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C3S C4S 1.705(13) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S C6S 1.392(11) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 N1 C1 N2 14.9(6) . . . . ?
Rh1 N1 C1 C2 -165.1(3) . . . . ?
Rh1 N1 C5 C6 61.9(6) . . . . ?
Rh1 N1 C5 C10 -116.6(4) . . . . ?
Rh1 N3 C3 N4 10.2(6) . . . . ?
Rh1 N3 C3 C4 -171.0(3) . . . . ?
Rh1 N3 C19 C20 74.7(5) . . . . ?
Rh1 N3 C19 C24 -101.4(5) . . . . ?
Rh1 N5 C33 C34 -174.9(3) . . . . ?
Rh1 N5 C37 C36 175.0(4) . . . . ?
Rh1 N5 C37 C38 -4.1(5) . . . . ?
Rh1 N6 C38 C37 5.8(5) . . . . ?
Rh1 N6 C38 C39 -175.4(4) . . . . ?
Rh1 N6 C42 C41 176.3(3) . . . . ?
Rh2 N2 C1 N1 9.4(6) . . . . ?
Rh2 N2 C1 C2 -170.6(3) . . . . ?
Rh2 N2 C12 C13 -110.8(4) . . . . ?
Rh2 N2 C12 C17 63.4(5) . . . . ?
Rh2 N4 C3 N3 16.3(6) . . . . ?
Rh2 N4 C3 C4 -162.4(3) . . . . ?
Rh2 N4 C26 C27 -131.1(4) . . . . ?
Rh2 N4 C26 C31 43.0(5) . . . . ?
Rh2 N8 C45 C46 -174.8(4) . . . . ?
Rh2 N8 C49 C48 177.9(4) . . . . ?
Rh2 N8 C49 C50 -0.1(5) . . . . ?
Rh2 N9 C50 C49 -2.3(5) . . . . ?
Rh2 N9 C50 C51 178.0(4) . . . . ?
Rh2 N9 C54 C53 -179.0(4) . . . . ?
N1 C5 C6 C7 -176.1(5) . . . . ?
N1 C5 C10 C9 177.3(5) . . . . ?
N2 C12 C13 C14 173.2(4) . . . . ?
N2 C12 C17 C16 -173.2(4) . . . . ?
N3 C19 C20 C21 -175.8(4) . . . . ?
N3 C19 C24 C23 176.2(4) . . . . ?
N4 C26 C27 C28 175.0(4) . . . . ?
N4 C26 C31 C30 -175.2(4) . . . . ?
N5 C33 C34 C35 0.1(8) . . . . ?
N5 C37 C38 N6 -1.2(6) . . . . ?
N5 C37 C38 C39 180.0(4) . . . . ?
N6 C38 C39 C40 -1.6(7) . . . . ?
N6 C38 C39 C44 178.5(4) . . . . ?
N8 C45 C46 C47 -1.6(9) . . . . ?
N8 C49 C50 N9 1.6(7) . . . . ?
N8 C49 C50 C51 -178.7(5) . . . . ?
N9 C50 C51 C52 1.2(8) . . . . ?
N9 C50 C51 C56 -179.5(5) . . . . ?
C1 N1 C5 C6 -111.6(5) . . . . ?
C1 N1 C5 C10 69.9(6) . . . . ?
C1 N2 C12 C13 70.5(6) . . . . ?
C1 N2 C12 C17 -115.3(5) . . . . ?
C3 N3 C19 C20 -103.4(5) . . . . ?
C3 N3 C19 C24 80.5(6) . . . . ?
C3 N4 C26 C27 52.5(6) . . . . ?
C3 N4 C26 C31 -133.4(5) . . . . ?
C5 N1 C1 N2 -171.4(4) . . . . ?
C5 N1 C1 C2 8.5(7) . . . . ?
C5 C6 C7 C8 -1.1(8) . . . . ?
C6 C5 C10 C9 -1.2(8) . . . . ?
C6 C7 C8 C9 -1.6(9) . . . . ?
C6 C7 C8 C11 178.5(6) . . . . ?
C7 C8 C9 C10 2.8(9) . . . . ?
C8 C9 C10 C5 -1.5(8) . . . . ?
C10 C5 C6 C7 2.4(7) . . . . ?
C11 C8 C9 C10 -177.2(6) . . . . ?
C12 N2 C1 N1 -172.1(4) . . . . ?
C12 N2 C1 C2 7.9(7) . . . . ?
C12 C13 C14 C15 -0.3(7) . . . . ?
C13 C12 C17 C16 1.2(7) . . . . ?
C13 C14 C15 C16 1.6(7) . . . . ?
C13 C14 C15 C18 -176.9(5) . . . . ?
C14 C15 C16 C17 -1.4(7) . . . . ?
C15 C16 C17 C12 0.1(7) . . . . ?
C17 C12 C13 C14 -1.0(7) . . . . ?
C18 C15 C16 C17 177.0(5) . . . . ?
C19 N3 C3 N4 -171.7(4) . . . . ?
C19 N3 C3 C4 7.0(6) . . . . ?
C19 C20 C21 C22 0.0(8) . . . . ?
C20 C19 C24 C23 0.1(7) . . . . ?
C20 C21 C22 C23 -0.7(8) . . . . ?
C20 C21 C22 C25 -179.3(5) . . . . ?
C21 C22 C23 C24 1.1(8) . . . . ?
C22 C23 C24 C19 -0.8(8) . . . . ?
C24 C19 C20 C21 0.3(7) . . . . ?
C25 C22 C23 C24 179.7(5) . . . . ?
C26 N4 C3 N3 -167.5(4) . . . . ?
C26 N4 C3 C4 13.8(7) . . . . ?
C26 C27 C28 C29 -0.5(8) . . . . ?
C27 C26 C31 C30 -1.0(7) . . . . ?
C27 C28 C29 C30 -0.1(8) . . . . ?
C27 C28 C29 C32 178.1(5) . . . . ?
C28 C29 C30 C31 0.2(7) . . . . ?
C29 C30 C31 C26 0.4(7) . . . . ?
C31 C26 C27 C28 1.0(7) . . . . ?
C32 C29 C30 C31 -178.1(5) . . . . ?
C33 N5 C37 C36 -1.8(7) . . . . ?
C33 N5 C37 C38 179.1(4) . . . . ?
C33 C34 C35 C36 -1.0(8) . . . . ?
C34 C35 C36 C37 0.5(7) . . . . ?
C34 C35 C36 C43 179.0(5) . . . . ?
C35 C36 C37 N5 0.9(7) . . . . ?
C35 C36 C37 C38 -180.0(4) . . . . ?
C35 C36 C43 C44 179.8(5) . . . . ?
C36 C37 C38 N6 179.6(4) . . . . ?
C36 C37 C38 C39 0.8(7) . . . . ?
C36 C43 C44 C39 -0.2(8) . . . . ?
C37 N5 C33 C34 1.3(7) . . . . ?
C37 C36 C43 C44 -1.7(8) . . . . ?
C37 C38 C39 C40 177.1(4) . . . . ?
C37 C38 C39 C44 -2.7(7) . . . . ?
C38 N6 C42 C41 -1.1(7) . . . . ?
C38 C39 C40 C41 -0.6(7) . . . . ?
C38 C39 C44 C43 2.5(8) . . . . ?
C39 C40 C41 C42 1.8(7) . . . . ?
C40 C39 C44 C43 -177.3(5) . . . . ?
C40 C41 C42 N6 -1.0(7) . . . . ?
C42 N6 C38 C37 -176.3(4) . . . . ?
C42 N6 C38 C39 2.5(7) . . . . ?
C43 C36 C37 N5 -177.7(4) . . . . ?
C43 C36 C37 C38 1.4(7) . . . . ?
C44 C39 C40 C41 179.3(5) . . . . ?
C45 N8 C49 C48 1.4(7) . . . . ?
C45 N8 C49 C50 -176.6(4) . . . . ?
C45 C46 C47 C48 0.7(9) . . . . ?
C46 C47 C48 C49 1.0(9) . . . . ?
C46 C47 C48 C55 -178.9(6) . . . . ?
C47 C48 C49 N8 -2.1(8) . . . . ?
C47 C48 C49 C50 175.8(5) . . . . ?
C47 C48 C55 C56 -178.9(6) . . . . ?
C48 C49 C50 N9 -176.5(4) . . . . ?
C48 C49 C50 C51 3.2(8) . . . . ?
C48 C55 C56 C51 2.9(9) . . . . ?
C49 N8 C45 C46 0.6(8) . . . . ?
C49 C48 C55 C56 1.2(9) . . . . ?
C49 C50 C51 C52 -178.4(5) . . . . ?
C49 C50 C51 C56 0.8(8) . . . . ?
C50 N9 C54 C53 1.2(7) . . . . ?
C50 C51 C52 C53 0.8(8) . . . . ?
C50 C51 C56 C55 -3.9(9) . . . . ?
C51 C52 C53 C54 -1.7(8) . . . . ?
C52 C51 C56 C55 175.2(6) . . . . ?
C52 C53 C54 N9 0.7(8) . . . . ?
C54 N9 C50 C49 177.5(4) . . . . ?
C54 N9 C50 C51 -2.2(7) . . . . ?
C55 C48 C49 N8 177.8(5) . . . . ?
C55 C48 C49 C50 -4.3(8) . . . . ?
C56 C51 C52 C53 -178.4(5) . . . . ?
C4S O1S C5S C6S 177.5(8) . . . . ?
C5S O1S C4S C3S 179.2(7) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352529
