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#$Date: 2024-12-06 22:18:24 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/34/7063486.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_7063486
loop_
_publ_author_name
'Bakaev, I. V.'
'Komlyagina, V. I.'
'Ulantikov, A. A.'
'Romashev, N. F.'
'Gushchin, A. L.'
_publ_section_title
;
 Rhodium complexes bearing 2-(pyridin-2-yl)hydrazino acenaphthene-1-one:
 synthesis, structure and electrochemical studies
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18456
_journal_page_last               18464
_journal_paper_doi               10.1039/D4NJ03595J
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C17 H10 Cl3 N3 O Rh, C17 H12 N3 O, C3 H6 O'
_chemical_formula_sum            'C37 H28 Cl3 N6 O3 Rh'
_chemical_formula_weight         813.91
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-09-25 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                102.111(4)
_cell_angle_beta                 95.984(4)
_cell_angle_gamma                102.789(4)
_cell_formula_units_Z            2
_cell_length_a                   8.8222(10)
_cell_length_b                   13.4017(15)
_cell_length_c                   15.0898(18)
_cell_measurement_reflns_used    2701
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.0002
_cell_measurement_theta_min      2.7963
_cell_volume                     1679.7(3)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
Data collection was performed by Danil V. Kochelakov 
in XRD Facility of NIIC SB RAS.
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19739
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_min         2.368
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
wR2(int) was 0.0973 before and 0.0564 after correction.
 The Ratio of minimum to maximum transmission is 0.8277. 
Additional spherical absorption correction applied with mu*r =  0.2000
;
_exptl_crystal_colour            'clear yellowish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone/diethyl either'
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0515
_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)+(0.0453P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5216
_reflns_number_total             7675
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj03595j2.cif
_cod_data_source_block           IB83
_cod_depositor_comments
'Adding full bibliography for 7063486--7063487.cif.'
_cod_database_code               7063486
_shelx_shelxl_version_number     2019/3
_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_min   0.911
_shelx_estimated_absorpt_t_max   0.992
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
Rh1 Rh 0.53632(4) 0.73931(2) 0.18949(2) 0.02150(10) Uani 1 1 d . . . . .
Cl1 Cl 0.53670(12) 0.90219(8) 0.16009(7) 0.0306(2) Uani 1 1 d . . . . .
O1 O 0.3581(3) 0.7572(2) 0.27417(17) 0.0227(6) Uani 1 1 d . . . . .
N1 N 0.7450(4) 0.7456(3) 0.1488(2) 0.0238(7) Uani 1 1 d . . . . .
C1 C 0.8654(5) 0.7893(3) 0.2211(3) 0.0240(9) Uani 1 1 d . . . . .
Cl2 Cl 0.53488(11) 0.57548(8) 0.22260(7) 0.0266(2) Uani 1 1 d . . . . .
O2 O 0.1428(3) 0.5965(2) 0.5713(2) 0.0318(7) Uani 1 1 d . . . . .
N2 N 0.8298(4) 0.8228(3) 0.3084(2) 0.0250(7) Uani 1 1 d . . . . .
C2 C 1.0213(5) 0.7997(3) 0.2076(3) 0.0282(9) Uani 1 1 d . . . . .
H2 H 1.104408 0.826837 0.258243 0.034 Uiso 1 1 calc R U . . .
Cl3 Cl 0.37623(12) 0.65576(8) 0.04493(7) 0.0303(2) Uani 1 1 d . . . . .
O3 O 1.1002(5) 0.7784(4) 0.8341(3) 0.0790(14) Uani 1 1 d . . . . .
N3 N 0.6764(4) 0.8074(2) 0.3051(2) 0.0225(7) Uani 1 1 d . . . . .
C3 C 1.0534(5) 0.7700(3) 0.1199(3) 0.0308(10) Uani 1 1 d . . . . .
H3 H 1.159189 0.776896 0.109486 0.037 Uiso 1 1 calc R U . . .
N4 N 0.1768(4) 0.5248(2) 0.2322(2) 0.0244(7) Uani 1 1 d . . . . .
H4A H 0.278387 0.536815 0.251107 0.029 Uiso 1 1 calc R U . . .
C4 C 0.9315(5) 0.7305(3) 0.0475(3) 0.0325(10) Uani 1 1 d . . . . .
H4 H 0.952932 0.712574 -0.013393 0.039 Uiso 1 1 calc R U . . .
N5 N 0.1463(4) 0.5635(3) 0.3853(2) 0.0259(8) Uani 1 1 d . . . . .
H5A H 0.088351 0.570050 0.429263 0.031 Uiso 1 1 calc R U . . .
C5 C 0.7779(5) 0.7167(3) 0.0635(3) 0.0280(9) Uani 1 1 d . . . . .
H5 H 0.694217 0.686414 0.013483 0.034 Uiso 1 1 calc R U . . .
N6 N 0.3055(4) 0.5804(2) 0.4049(2) 0.0244(7) Uani 1 1 d . . . . .
C6 C 0.4332(5) 0.8029(3) 0.3542(3) 0.0209(8) Uani 1 1 d . . . . .
C7 C 0.6031(4) 0.8312(3) 0.3756(3) 0.0199(8) Uani 1 1 d . . . . .
C8 C 0.6521(5) 0.8775(3) 0.4737(3) 0.0231(9) Uani 1 1 d . . . . .
C9 C 0.5085(5) 0.8760(3) 0.5093(3) 0.0217(8) Uani 1 1 d . . . . .
C10 C 0.3735(5) 0.8337(3) 0.4406(3) 0.0234(9) Uani 1 1 d . . . . .
C11 C 0.7917(5) 0.9149(3) 0.5325(3) 0.0267(9) Uani 1 1 d . . . . .
H11 H 0.889052 0.916539 0.510501 0.032 Uiso 1 1 calc R U . . .
C12 C 0.7876(5) 0.9510(3) 0.6270(3) 0.0307(10) Uani 1 1 d . . . . .
H12 H 0.884284 0.977902 0.668071 0.037 Uiso 1 1 calc R U . . .
C13 C 0.6498(5) 0.9489(3) 0.6617(3) 0.0303(10) Uani 1 1 d . . . . .
H13 H 0.652908 0.973964 0.725775 0.036 Uiso 1 1 calc R U . . .
C14 C 0.5027(5) 0.9098(3) 0.6031(3) 0.0255(9) Uani 1 1 d . . . . .
C15 C 0.2267(5) 0.8263(3) 0.4661(3) 0.0264(9) Uani 1 1 d . . . . .
H15 H 0.133835 0.799583 0.421752 0.032 Uiso 1 1 calc R U . . .
C16 C 0.3497(5) 0.9000(3) 0.6262(3) 0.0306(10) Uani 1 1 d . . . . .
H16 H 0.337916 0.921757 0.688702 0.037 Uiso 1 1 calc R U . . .
C17 C 0.2185(5) 0.8601(3) 0.5609(3) 0.0290(10) Uani 1 1 d . . . . .
H17 H 0.117946 0.854593 0.579465 0.035 Uiso 1 1 calc R U . . .
C18 C 0.0804(5) 0.5362(3) 0.2954(3) 0.0223(8) Uani 1 1 d . . . . .
C19 C 0.1238(5) 0.4959(3) 0.1413(3) 0.0297(10) Uani 1 1 d . . . . .
H19 H 0.195788 0.489511 0.099084 0.036 Uiso 1 1 calc R U . . .
C20 C -0.0335(5) 0.4756(3) 0.1097(3) 0.0310(10) Uani 1 1 d . . . . .
H20 H -0.072741 0.451793 0.045881 0.037 Uiso 1 1 calc R U . . .
C21 C -0.1352(5) 0.4906(3) 0.1733(3) 0.0296(10) Uani 1 1 d . . . . .
H21 H -0.244445 0.478990 0.152463 0.035 Uiso 1 1 calc R U . . .
C22 C -0.0793(5) 0.5218(3) 0.2656(3) 0.0295(10) Uani 1 1 d . . . . .
H22 H -0.148647 0.533427 0.308653 0.035 Uiso 1 1 calc R U . . .
C23 C 0.3683(5) 0.6046(3) 0.4904(3) 0.0224(8) Uani 1 1 d . . . . .
C24 C 0.2857(5) 0.6175(3) 0.5739(3) 0.0247(9) Uani 1 1 d . . . . .
C25 C 0.4125(5) 0.6542(3) 0.6536(3) 0.0272(9) Uani 1 1 d . . . . .
C26 C 0.5559(5) 0.6566(3) 0.6203(3) 0.0261(9) Uani 1 1 d . . . . .
C27 C 0.5375(5) 0.6290(3) 0.5233(3) 0.0242(9) Uani 1 1 d . . . . .
C28 C 0.4138(5) 0.6854(3) 0.7469(3) 0.0340(10) Uani 1 1 d . . . . .
H28 H 0.318839 0.686559 0.771061 0.041 Uiso 1 1 calc R U . . .
C29 C 0.5595(5) 0.7154(3) 0.8052(3) 0.0367(11) Uani 1 1 d . . . . .
H29 H 0.561621 0.736703 0.869601 0.044 Uiso 1 1 calc R U . . .
C30 C 0.6995(5) 0.7151(3) 0.7722(3) 0.0369(11) Uani 1 1 d . . . . .
H30 H 0.794766 0.733881 0.814365 0.044 Uiso 1 1 calc R U . . .
C31 C 0.7044(5) 0.6872(3) 0.6763(3) 0.0294(10) Uani 1 1 d . . . . .
C32 C 0.6675(5) 0.6313(3) 0.4802(3) 0.0277(9) Uani 1 1 d . . . . .
H32 H 0.657545 0.614067 0.415195 0.033 Uiso 1 1 calc R U . . .
C33 C 0.8363(5) 0.6862(3) 0.6303(3) 0.0322(10) Uani 1 1 d . . . . .
H33 H 0.938865 0.703795 0.664894 0.039 Uiso 1 1 calc R U . . .
C34 C 0.8169(5) 0.6602(3) 0.5363(3) 0.0314(10) Uani 1 1 d . . . . .
H34 H 0.907810 0.661626 0.507402 0.038 Uiso 1 1 calc R U . . .
C35 C 1.0685(7) 0.9513(5) 0.8644(5) 0.084(2) Uani 1 1 d . . . . .
H35A H 1.147400 1.012556 0.858142 0.125 Uiso 1 1 calc R U . . .
H35B H 1.015410 0.972181 0.916562 0.125 Uiso 1 1 calc R U . . .
H35C H 0.990949 0.924200 0.808123 0.125 Uiso 1 1 calc R U . . .
C36 C 1.1484(6) 0.8664(5) 0.8803(4) 0.0510(14) Uani 1 1 d . . . . .
C37 C 1.2842(7) 0.8959(5) 0.9531(4) 0.080(2) Uani 1 1 d . . . . .
H37A H 1.305829 0.832205 0.968070 0.120 Uiso 1 1 calc R U . . .
H37B H 1.261610 0.940722 1.007835 0.120 Uiso 1 1 calc R U . . .
H37C H 1.376164 0.934619 0.932402 0.120 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'
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'
Cl Cl 0.1484 0.1585 '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
N3 Rh1 N1 79.35(13) . . ?
N3 Rh1 O1 82.51(11) . . ?
N1 Rh1 O1 161.85(12) . . ?
N3 Rh1 Cl1 90.42(10) . . ?
N1 Rh1 Cl1 90.64(10) . . ?
O1 Rh1 Cl1 89.15(8) . . ?
N3 Rh1 Cl2 88.73(10) . . ?
N1 Rh1 Cl2 90.12(10) . . ?
O1 Rh1 Cl2 89.81(8) . . ?
Cl1 Rh1 Cl2 178.73(4) . . ?
N3 Rh1 Cl3 177.23(9) . . ?
N1 Rh1 Cl3 97.89(10) . . ?
O1 Rh1 Cl3 100.26(7) . . ?
Cl1 Rh1 Cl3 89.67(4) . . ?
Cl2 Rh1 Cl3 91.23(4) . . ?
C6 O1 Rh1 105.1(2) . . ?
C5 N1 C1 119.7(3) . . ?
C5 N1 Rh1 129.0(3) . . ?
C1 N1 Rh1 111.3(2) . . ?
N1 C1 N2 119.1(3) . . ?
N1 C1 C2 120.5(4) . . ?
N2 C1 C2 120.4(4) . . ?
N3 N2 C1 110.2(3) . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
N2 N3 C7 125.9(3) . . ?
N2 N3 Rh1 120.0(2) . . ?
C7 N3 Rh1 114.1(3) . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C19 N4 C18 122.6(3) . . ?
C19 N4 H4A 118.7 . . ?
C18 N4 H4A 118.7 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C18 N5 N6 117.4(3) . . ?
C18 N5 H5A 121.3 . . ?
N6 N5 H5A 121.3 . . ?
N1 C5 C4 121.0(4) . . ?
N1 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C23 N6 N5 117.6(3) . . ?
O1 C6 C7 123.3(3) . . ?
O1 C6 C10 129.7(4) . . ?
C7 C6 C10 107.0(3) . . ?
N3 C7 C6 115.0(3) . . ?
N3 C7 C8 135.2(4) . . ?
C6 C7 C8 109.8(3) . . ?
C11 C8 C9 119.3(4) . . ?
C11 C8 C7 136.3(4) . . ?
C9 C8 C7 104.4(3) . . ?
C14 C9 C10 124.0(4) . . ?
C14 C9 C8 123.0(4) . . ?
C10 C9 C8 113.0(3) . . ?
C15 C10 C9 118.8(4) . . ?
C15 C10 C6 135.4(4) . . ?
C9 C10 C6 105.7(3) . . ?
C8 C11 C12 118.3(4) . . ?
C8 C11 H11 120.9 . . ?
C12 C11 H11 120.8 . . ?
C13 C12 C11 122.7(4) . . ?
C13 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C12 C13 C14 120.7(4) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C16 115.2(4) . . ?
C9 C14 C13 116.1(4) . . ?
C16 C14 C13 128.7(4) . . ?
C10 C15 C17 117.9(4) . . ?
C10 C15 H15 121.0 . . ?
C17 C15 H15 121.0 . . ?
C17 C16 C14 121.5(4) . . ?
C17 C16 H16 119.2 . . ?
C14 C16 H16 119.2 . . ?
C16 C17 C15 122.5(4) . . ?
C16 C17 H17 118.8 . . ?
C15 C17 H17 118.8 . . ?
N4 C18 N5 117.6(4) . . ?
N4 C18 C22 118.8(4) . . ?
N5 C18 C22 123.6(4) . . ?
N4 C19 C20 120.1(4) . . ?
N4 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 118.5(4) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C22 C21 C20 120.8(4) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C18 119.1(4) . . ?
C21 C22 H22 120.5 . . ?
C18 C22 H22 120.5 . . ?
N6 C23 C27 124.6(4) . . ?
N6 C23 C24 127.7(4) . . ?
C27 C23 C24 107.6(3) . . ?
O2 C24 C25 129.8(4) . . ?
O2 C24 C23 124.8(4) . . ?
C25 C24 C23 105.3(3) . . ?
C28 C25 C26 119.2(4) . . ?
C28 C25 C24 133.2(4) . . ?
C26 C25 C24 107.6(4) . . ?
C25 C26 C31 124.3(4) . . ?
C25 C26 C27 113.0(4) . . ?
C31 C26 C27 122.6(4) . . ?
C32 C27 C26 120.0(4) . . ?
C32 C27 C23 133.7(4) . . ?
C26 C27 C23 106.3(3) . . ?
C25 C28 C29 118.2(4) . . ?
C25 C28 H28 120.9 . . ?
C29 C28 H28 120.9 . . ?
C30 C29 C28 122.2(4) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C29 C30 C31 121.5(4) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C26 C31 C33 116.3(4) . . ?
C26 C31 C30 114.5(4) . . ?
C33 C31 C30 129.2(4) . . ?
C27 C32 C34 117.7(4) . . ?
C27 C32 H32 121.2 . . ?
C34 C32 H32 121.2 . . ?
C34 C33 C31 120.5(4) . . ?
C34 C33 H33 119.7 . . ?
C31 C33 H33 119.7 . . ?
C33 C34 C32 122.9(4) . . ?
C33 C34 H34 118.5 . . ?
C32 C34 H34 118.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 C37 122.0(6) . . ?
O3 C36 C35 120.2(6) . . ?
C37 C36 C35 117.8(6) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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 N3 1.946(3) . ?
Rh1 N1 1.990(3) . ?
Rh1 O1 2.149(2) . ?
Rh1 Cl1 2.3163(11) . ?
Rh1 Cl2 2.3495(11) . ?
Rh1 Cl3 2.3747(10) . ?
O1 C6 1.271(4) . ?
N1 C5 1.345(5) . ?
N1 C1 1.370(5) . ?
C1 N2 1.392(5) . ?
C1 C2 1.392(5) . ?
O2 C24 1.224(5) . ?
N2 N3 1.316(4) . ?
C2 C3 1.377(6) . ?
C2 H2 0.9500 . ?
O3 C36 1.195(6) . ?
N3 C7 1.321(5) . ?
C3 C4 1.375(6) . ?
C3 H3 0.9500 . ?
N4 C19 1.346(5) . ?
N4 C18 1.350(5) . ?
N4 H4A 0.8800 . ?
C4 C5 1.379(6) . ?
C4 H4 0.9500 . ?
N5 C18 1.359(5) . ?
N5 N6 1.363(4) . ?
N5 H5A 0.8800 . ?
C5 H5 0.9500 . ?
N6 C23 1.293(5) . ?
C6 C7 1.446(5) . ?
C6 C10 1.470(5) . ?
C7 C8 1.458(5) . ?
C8 C11 1.367(5) . ?
C8 C9 1.425(5) . ?
C9 C14 1.403(5) . ?
C9 C10 1.419(5) . ?
C10 C15 1.378(5) . ?
C11 C12 1.413(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.370(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.416(6) . ?
C13 H13 0.9500 . ?
C14 C16 1.415(6) . ?
C15 C17 1.421(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.366(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C22 1.391(6) . ?
C19 C20 1.367(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.371(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C27 1.463(5) . ?
C23 C24 1.519(5) . ?
C24 C25 1.472(6) . ?
C25 C28 1.380(6) . ?
C25 C26 1.406(6) . ?
C26 C31 1.409(6) . ?
C26 C27 1.415(5) . ?
C27 C32 1.374(5) . ?
C28 C29 1.405(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.424(6) . ?
C30 H30 0.9500 . ?
C31 C33 1.417(6) . ?
C32 C34 1.417(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.371(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.510(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.461(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
C5 N1 C1 N2 177.4(4) . . . . ?
Rh1 N1 C1 N2 -0.6(4) . . . . ?
C5 N1 C1 C2 -2.9(6) . . . . ?
Rh1 N1 C1 C2 179.1(3) . . . . ?
N1 C1 N2 N3 -1.5(5) . . . . ?
C2 C1 N2 N3 178.8(4) . . . . ?
N1 C1 C2 C3 3.1(6) . . . . ?
N2 C1 C2 C3 -177.3(4) . . . . ?
C1 N2 N3 C7 -179.4(4) . . . . ?
C1 N2 N3 Rh1 3.0(4) . . . . ?
C1 C2 C3 C4 -0.3(6) . . . . ?
C2 C3 C4 C5 -2.6(7) . . . . ?
C1 N1 C5 C4 0.0(6) . . . . ?
Rh1 N1 C5 C4 177.6(3) . . . . ?
C3 C4 C5 N1 2.8(7) . . . . ?
C18 N5 N6 C23 -178.8(3) . . . . ?
Rh1 O1 C6 C7 -1.0(4) . . . . ?
Rh1 O1 C6 C10 -178.8(3) . . . . ?
N2 N3 C7 C6 -177.9(3) . . . . ?
Rh1 N3 C7 C6 -0.2(4) . . . . ?
N2 N3 C7 C8 -0.4(7) . . . . ?
Rh1 N3 C7 C8 177.3(4) . . . . ?
O1 C6 C7 N3 0.9(6) . . . . ?
C10 C6 C7 N3 179.1(3) . . . . ?
O1 C6 C7 C8 -177.2(3) . . . . ?
C10 C6 C7 C8 1.0(4) . . . . ?
N3 C7 C8 C11 0.0(8) . . . . ?
C6 C7 C8 C11 177.6(4) . . . . ?
N3 C7 C8 C9 -177.7(4) . . . . ?
C6 C7 C8 C9 -0.1(4) . . . . ?
C11 C8 C9 C14 -1.0(6) . . . . ?
C7 C8 C9 C14 177.2(3) . . . . ?
C11 C8 C9 C10 -179.1(4) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C14 C9 C10 C15 1.0(6) . . . . ?
C8 C9 C10 C15 179.1(4) . . . . ?
C14 C9 C10 C6 -176.5(3) . . . . ?
C8 C9 C10 C6 1.5(4) . . . . ?
O1 C6 C10 C15 -0.4(8) . . . . ?
C7 C6 C10 C15 -178.4(4) . . . . ?
O1 C6 C10 C9 176.6(4) . . . . ?
C7 C6 C10 C9 -1.5(4) . . . . ?
C9 C8 C11 C12 -0.2(6) . . . . ?
C7 C8 C11 C12 -177.6(4) . . . . ?
C8 C11 C12 C13 0.7(6) . . . . ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C10 C9 C14 C16 -0.5(6) . . . . ?
C8 C9 C14 C16 -178.4(4) . . . . ?
C10 C9 C14 C13 179.4(4) . . . . ?
C8 C9 C14 C13 1.6(6) . . . . ?
C12 C13 C14 C9 -1.0(6) . . . . ?
C12 C13 C14 C16 179.0(4) . . . . ?
C9 C10 C15 C17 -1.1(6) . . . . ?
C6 C10 C15 C17 175.5(4) . . . . ?
C9 C14 C16 C17 0.1(6) . . . . ?
C13 C14 C16 C17 -179.8(4) . . . . ?
C14 C16 C17 C15 -0.3(6) . . . . ?
C10 C15 C17 C16 0.8(6) . . . . ?
C19 N4 C18 N5 178.6(4) . . . . ?
C19 N4 C18 C22 -2.8(6) . . . . ?
N6 N5 C18 N4 1.9(5) . . . . ?
N6 N5 C18 C22 -176.6(4) . . . . ?
C18 N4 C19 C20 -0.7(6) . . . . ?
N4 C19 C20 C21 3.1(6) . . . . ?
C19 C20 C21 C22 -2.0(6) . . . . ?
C20 C21 C22 C18 -1.4(6) . . . . ?
N4 C18 C22 C21 3.8(6) . . . . ?
N5 C18 C22 C21 -177.7(4) . . . . ?
N5 N6 C23 C27 -177.7(3) . . . . ?
N5 N6 C23 C24 -0.3(6) . . . . ?
N6 C23 C24 O2 7.4(7) . . . . ?
C27 C23 C24 O2 -174.9(4) . . . . ?
N6 C23 C24 C25 -175.1(4) . . . . ?
C27 C23 C24 C25 2.6(4) . . . . ?
O2 C24 C25 C28 -7.0(8) . . . . ?
C23 C24 C25 C28 175.7(4) . . . . ?
O2 C24 C25 C26 174.1(4) . . . . ?
C23 C24 C25 C26 -3.3(4) . . . . ?
C28 C25 C26 C31 1.3(6) . . . . ?
C24 C25 C26 C31 -179.6(4) . . . . ?
C28 C25 C26 C27 -176.3(4) . . . . ?
C24 C25 C26 C27 2.8(5) . . . . ?
C25 C26 C27 C32 177.7(4) . . . . ?
C31 C26 C27 C32 0.0(6) . . . . ?
C25 C26 C27 C23 -1.1(5) . . . . ?
C31 C26 C27 C23 -178.8(4) . . . . ?
N6 C23 C27 C32 -1.7(7) . . . . ?
C24 C23 C27 C32 -179.6(4) . . . . ?
N6 C23 C27 C26 176.8(4) . . . . ?
C24 C23 C27 C26 -1.0(4) . . . . ?
C26 C25 C28 C29 -1.9(6) . . . . ?
C24 C25 C28 C29 179.3(4) . . . . ?
C25 C28 C29 C30 0.3(7) . . . . ?
C28 C29 C30 C31 2.0(7) . . . . ?
C25 C26 C31 C33 -179.0(4) . . . . ?
C27 C26 C31 C33 -1.6(6) . . . . ?
C25 C26 C31 C30 0.8(6) . . . . ?
C27 C26 C31 C30 178.2(4) . . . . ?
C29 C30 C31 C26 -2.4(6) . . . . ?
C29 C30 C31 C33 177.4(4) . . . . ?
C26 C27 C32 C34 1.0(6) . . . . ?
C23 C27 C32 C34 179.4(4) . . . . ?
C26 C31 C33 C34 2.2(6) . . . . ?
C30 C31 C33 C34 -177.6(4) . . . . ?
C31 C33 C34 C32 -1.2(6) . . . . ?
C27 C32 C34 C33 -0.4(6) . . . . ?
