#------------------------------------------------------------------------------
#$Date: 2023-11-08 02:00:57 +0200 (Wed, 08 Nov 2023) $
#$Revision: 287477 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/44/7714406.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_7714406
loop_
_publ_author_name
'Kiseleva, Marina A.'
'Andrei, Churakov'
'Taydakov, Ilya V.'
'Metlin, Mikhail T.'
'Kozyukhin, Sergey'
'Bezzubov, Stanislav'
_publ_section_title
;
 Aggregation-induced emission of cyclometalated rhodium(III) and
 iridium(III) phenylpyridine complexes with ancillary 1,3-diketones
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02651E
_journal_year                    2023
_chemical_formula_moiety         'C37 H27 N2 O2 Rh, C0.5 H Cl'
_chemical_formula_sum            'C37.5 H28 Cl N2 O2 Rh'
_chemical_formula_weight         676.98
_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
_audit_creation_date             2021-06-28
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2021-06-29 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                92.2610(10)
_cell_angle_beta                 93.1600(10)
_cell_angle_gamma                104.3880(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5699(2)
_cell_length_b                   11.7403(2)
_cell_length_c                   12.2502(2)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.32
_cell_volume                     1468.03(4)
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18790
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.516
_diffrn_reflns_theta_min         2.323
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0412 before and 0.0311 after correction. The Ratio of minimum to maximum transmission is 0.9061. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       plate
_exptl_crystal_F_000             690
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2, hexane'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.576
_refine_diff_density_min         -1.711
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         8818
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0307
_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)+(0.0288P)²+1.7410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8143
_reflns_number_total             8818
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02651e2.cif
_cod_data_source_block           mk2b
_cod_original_formula_sum        'C37.50 H28 Cl N2 O2 Rh'
_cod_database_code               7714406
_shelx_shelxl_version_number     2014/7
_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   0.972
_shelx_estimated_absorpt_t_min   0.804
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl1_$1-C38_$1 \\sim Cl1-C38_$1
 with sigma of 0.003
3. Others
 Fixed Sof: C38(0.5) H38A(0.5) H38B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B)
4.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C2(H2), C37(H37), C13(H13), C30(H30), C24(H24), C14(H14), C33(H33),
 C27(H27), C36(H36), C11(H11), C3(H3), C10(H10), C22(H22), C19(H19), C8(H8),
 C34(H34), C15(H15), C4(H4), C35(H35), C16(H16), C25(H25), C5(H5), C9(H9),
 C20(H20), C26(H26), C21(H21)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.26184(2) 0.50002(2) 0.26727(2) 0.01116(4) Uani 1 1 d . . . . .
Cl1 Cl 0.40715(9) 0.03108(7) -0.08015(6) 0.0591(2) Uani 1 1 d D . . . .
O1 O 0.44049(12) 0.63783(11) 0.30444(10) 0.0153(2) Uani 1 1 d . . . . .
O2 O 0.15999(12) 0.63582(11) 0.24717(10) 0.0154(2) Uani 1 1 d . . . . .
N1 N 0.29767(14) 0.48862(12) 0.10630(12) 0.0143(3) Uani 1 1 d . . . . .
N2 N 0.21971(14) 0.48795(12) 0.42685(12) 0.0142(3) Uani 1 1 d . . . . .
C1 C 0.34902(16) 0.36945(14) 0.27208(14) 0.0139(3) Uani 1 1 d . . . . .
C12 C 0.09380(16) 0.37916(14) 0.24761(14) 0.0146(3) Uani 1 1 d . . . . .
C32 C 0.57576(16) 0.82786(15) 0.34980(14) 0.0145(3) Uani 1 1 d . . . . .
C31 C 0.44690(16) 0.74726(15) 0.30780(14) 0.0144(3) Uani 1 1 d . . . . .
C17 C 0.03478(17) 0.34736(15) 0.34630(15) 0.0157(3) Uani 1 1 d . . . . .
C18 C 0.10669(17) 0.40859(15) 0.44605(14) 0.0150(3) Uani 1 1 d . . . . .
C23 C 0.15130(19) 0.94251(16) 0.24873(17) 0.0221(4) Uani 1 1 d . . . . .
H23 H 0.2254 0.9772 0.2972 0.026 Uiso 1 1 calc R U . . .
C29 C 0.21303(17) 0.74569(15) 0.24971(13) 0.0142(3) Uani 1 1 d . . . . .
C2 C 0.37668(18) 0.30850(15) 0.36257(15) 0.0173(3) Uani 1 1 d . . . . .
H2 H 0.3526 0.3295 0.4327 0.021 Uiso 1 1 calc R U . . .
C28 C 0.12467(17) 0.82233(15) 0.21629(14) 0.0159(3) Uani 1 1 d . . . . .
C37 C 0.58354(17) 0.94072(15) 0.39619(15) 0.0171(3) Uani 1 1 d . . . . .
H37 H 0.5068 0.9689 0.3976 0.020 Uiso 1 1 calc R U . . .
C7 C 0.35369(17) 0.40037(15) 0.07689(14) 0.0152(3) Uani 1 1 d . . . . .
C13 C 0.02629(18) 0.32743(15) 0.14954(15) 0.0179(3) Uani 1 1 d . . . . .
H13 H 0.0637 0.3476 0.0820 0.021 Uiso 1 1 calc R U . . .
C6 C 0.38559(17) 0.33414(15) 0.16901(14) 0.0157(3) Uani 1 1 d . . . . .
C30 C 0.34554(17) 0.80043(15) 0.27711(16) 0.0187(3) Uani 1 1 d . . . . .
H30 H 0.3699 0.8838 0.2747 0.022 Uiso 1 1 calc R U . . .
C24 C 0.0701(2) 1.01082(17) 0.21054(19) 0.0266(4) Uani 1 1 d . . . . .
H24 H 0.0888 1.0920 0.2329 0.032 Uiso 1 1 calc R U . . .
C14 C -0.09522(18) 0.24664(16) 0.14970(17) 0.0219(4) Uani 1 1 d . . . . .
H14 H -0.1403 0.2132 0.0822 0.026 Uiso 1 1 calc R U . . .
C33 C 0.69000(18) 0.78899(16) 0.34859(16) 0.0203(3) Uani 1 1 d . . . . .
H33 H 0.6862 0.7119 0.3195 0.024 Uiso 1 1 calc R U . . .
C27 C 0.01314(18) 0.77277(16) 0.14760(16) 0.0197(3) Uani 1 1 d . . . . .
H27 H -0.0082 0.6909 0.1274 0.024 Uiso 1 1 calc R U . . .
C36 C 0.70196(18) 1.01147(16) 0.43992(16) 0.0203(3) Uani 1 1 d . . . . .
H36 H 0.7054 1.0869 0.4729 0.024 Uiso 1 1 calc R U . . .
C11 C 0.26440(18) 0.55641(16) 0.02907(14) 0.0176(3) Uani 1 1 d . . . . .
H11 H 0.2242 0.6170 0.0504 0.021 Uiso 1 1 calc R U . . .
C3 C 0.43904(19) 0.21751(16) 0.35153(16) 0.0198(3) Uani 1 1 d . . . . .
H3 H 0.4572 0.1776 0.4142 0.024 Uiso 1 1 calc R U . . .
C10 C 0.2865(2) 0.54115(17) -0.07969(15) 0.0210(4) Uani 1 1 d . . . . .
H10 H 0.2622 0.5904 -0.1324 0.025 Uiso 1 1 calc R U . . .
C22 C 0.29718(18) 0.54915(15) 0.51121(14) 0.0174(3) Uani 1 1 d . . . . .
H22 H 0.3770 0.6029 0.4966 0.021 Uiso 1 1 calc R U . . .
C19 C 0.06865(18) 0.39336(16) 0.55309(15) 0.0195(3) Uani 1 1 d . . . . .
H19 H -0.0111 0.3387 0.5664 0.023 Uiso 1 1 calc R U . . .
C8 C 0.37743(19) 0.38057(16) -0.03255(15) 0.0188(3) Uani 1 1 d . . . . .
H8 H 0.4155 0.3182 -0.0529 0.023 Uiso 1 1 calc R U . . .
C34 C 0.80920(19) 0.86147(18) 0.38940(19) 0.0253(4) Uani 1 1 d . . . . .
H34 H 0.8868 0.8349 0.3856 0.030 Uiso 1 1 calc R U . . .
C15 C -0.15116(18) 0.21458(17) 0.24762(18) 0.0237(4) Uani 1 1 d . . . . .
H15 H -0.2331 0.1582 0.2472 0.028 Uiso 1 1 calc R U . . .
C4 C 0.4749(2) 0.18458(17) 0.24974(17) 0.0222(4) Uani 1 1 d . . . . .
H4 H 0.5172 0.1224 0.2427 0.027 Uiso 1 1 calc R U . . .
C35 C 0.81540(19) 0.97296(17) 0.43589(18) 0.0240(4) Uani 1 1 d . . . . .
H35 H 0.8968 1.0223 0.4646 0.029 Uiso 1 1 calc R U . . .
C16 C -0.08650(18) 0.26539(16) 0.34581(17) 0.0213(4) Uani 1 1 d . . . . .
H16 H -0.1247 0.2445 0.4129 0.026 Uiso 1 1 calc R U . . .
C25 C -0.0382(2) 0.96095(18) 0.13979(19) 0.0274(4) Uani 1 1 d . . . . .
H25 H -0.0927 1.0082 0.1127 0.033 Uiso 1 1 calc R U . . .
C5 C 0.4484(2) 0.24327(16) 0.15854(16) 0.0212(4) Uani 1 1 d . . . . .
H5 H 0.4730 0.2215 0.0888 0.025 Uiso 1 1 calc R U . . .
C9 C 0.34526(19) 0.45214(17) -0.11097(15) 0.0209(4) Uani 1 1 d . . . . .
H9 H 0.3630 0.4407 -0.1852 0.025 Uiso 1 1 calc R U . . .
C20 C 0.1468(2) 0.45760(17) 0.63935(15) 0.0210(4) Uani 1 1 d . . . . .
H20 H 0.1209 0.4483 0.7122 0.025 Uiso 1 1 calc R U . . .
C26 C -0.0669(2) 0.84173(18) 0.10854(18) 0.0258(4) Uani 1 1 d . . . . .
H26 H -0.1414 0.8074 0.0604 0.031 Uiso 1 1 calc R U . . .
C21 C 0.2642(2) 0.53631(17) 0.61860(15) 0.0210(4) Uani 1 1 d . . . . .
H21 H 0.3205 0.5802 0.6770 0.025 Uiso 1 1 calc R U . . .
C38 C 0.4207(4) -0.0443(4) 0.0424(3) 0.0437(13) Uani 0.5 1 d . . P . .
H38A H 0.3738 -0.1284 0.0303 0.052 Uiso 0.5 1 calc R U P . .
H38B H 0.3806 -0.0095 0.1023 0.052 Uiso 0.5 1 calc R U P . .
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'
Cl Cl 0.1484 0.1585 '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
O2 Rh1 O1 88.05(5) . . ?
N1 Rh1 O1 92.14(5) . . ?
N1 Rh1 O2 94.07(5) . . ?
N2 Rh1 O1 93.24(5) . . ?
N2 Rh1 O2 91.36(5) . . ?
N2 Rh1 N1 172.48(6) . . ?
C1 Rh1 O1 94.95(6) . . ?
C1 Rh1 O2 174.74(6) . . ?
C1 Rh1 N1 81.52(6) . . ?
C1 Rh1 N2 92.78(6) . . ?
C12 Rh1 O1 174.33(6) . . ?
C12 Rh1 O2 90.05(6) . . ?
C12 Rh1 N1 93.32(7) . . ?
C12 Rh1 N2 81.47(7) . . ?
C12 Rh1 C1 87.37(7) . . ?
C38 Cl1 C38 70.9(3) . 2_655 ?
C31 O1 Rh1 124.57(11) . . ?
C29 O2 Rh1 125.58(11) . . ?
C7 N1 Rh1 115.23(11) . . ?
C11 N1 Rh1 125.16(12) . . ?
C11 N1 C7 119.51(15) . . ?
C18 N2 Rh1 115.46(12) . . ?
C22 N2 Rh1 124.54(12) . . ?
C22 N2 C18 119.96(15) . . ?
C2 C1 Rh1 128.42(13) . . ?
C2 C1 C6 117.39(15) . . ?
C6 C1 Rh1 114.18(12) . . ?
C17 C12 Rh1 114.04(13) . . ?
C13 C12 Rh1 127.99(13) . . ?
C13 C12 C17 117.90(16) . . ?
C37 C32 C31 121.37(15) . . ?
C33 C32 C31 120.16(15) . . ?
C33 C32 C37 118.38(16) . . ?
O1 C31 C32 116.34(15) . . ?
O1 C31 C30 126.66(16) . . ?
C30 C31 C32 116.99(15) . . ?
C12 C17 C18 115.56(15) . . ?
C16 C17 C12 120.93(17) . . ?
C16 C17 C18 123.48(16) . . ?
N2 C18 C17 113.46(15) . . ?
N2 C18 C19 120.04(16) . . ?
C19 C18 C17 126.49(16) . . ?
C28 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C24 C23 C28 120.45(18) . . ?
O2 C29 C28 115.87(15) . . ?
O2 C29 C30 126.28(16) . . ?
C30 C29 C28 117.82(15) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.09(16) . . ?
C3 C2 H2 119.5 . . ?
C23 C28 C29 122.84(16) . . ?
C27 C28 C23 118.60(16) . . ?
C27 C28 C29 118.54(15) . . ?
C32 C37 H37 119.7 . . ?
C36 C37 C32 120.67(17) . . ?
C36 C37 H37 119.7 . . ?
N1 C7 C6 113.78(15) . . ?
N1 C7 C8 120.36(16) . . ?
C8 C7 C6 125.85(16) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.81(18) . . ?
C14 C13 H13 119.6 . . ?
C1 C6 C7 115.17(15) . . ?
C5 C6 C1 121.24(16) . . ?
C5 C6 C7 123.58(16) . . ?
C31 C30 H30 115.9 . . ?
C29 C30 C31 128.13(16) . . ?
C29 C30 H30 115.9 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.20(18) . . ?
C25 C24 H24 119.9 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.68(18) . . ?
C15 C14 H14 119.7 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.81(17) . . ?
C34 C33 H33 119.6 . . ?
C28 C27 H27 119.6 . . ?
C26 C27 C28 120.71(17) . . ?
C26 C27 H27 119.6 . . ?
C37 C36 H36 119.8 . . ?
C37 C36 C35 120.41(17) . . ?
C35 C36 H36 119.8 . . ?
N1 C11 H11 118.8 . . ?
N1 C11 C10 122.43(17) . . ?
C10 C11 H11 118.8 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.68(17) . . ?
C4 C3 H3 119.7 . . ?
C11 C10 H10 120.6 . . ?
C11 C10 C9 118.78(17) . . ?
C9 C10 H10 120.6 . . ?
N2 C22 H22 119.0 . . ?
N2 C22 C21 122.05(17) . . ?
C21 C22 H22 119.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.99(17) . . ?
C20 C19 H19 120.0 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.71(17) . . ?
C9 C8 H8 120.1 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.20(18) . . ?
C35 C34 H34 119.9 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.52(17) . . ?
C16 C15 H15 120.2 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.48(17) . . ?
C5 C4 H4 120.3 . . ?
C36 C35 C34 119.49(17) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.15(18) . . ?
C15 C16 H16 119.9 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.92(18) . . ?
C26 C25 H25 120.0 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.12(17) . . ?
C4 C5 H5 119.9 . . ?
C10 C9 H9 120.4 . . ?
C8 C9 C10 119.19(17) . . ?
C8 C9 H9 120.4 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.29(17) . . ?
C21 C20 H20 120.4 . . ?
C27 C26 C25 120.07(18) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C22 C21 C20 118.63(18) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
Cl1 C38 Cl1 109.1(3) . 2_655 ?
Cl1 C38 H38A 109.9 2_655 . ?
Cl1 C38 H38A 109.9 . . ?
Cl1 C38 H38B 109.9 . . ?
Cl1 C38 H38B 109.9 2_655 . ?
H38A C38 H38B 108.3 . . ?
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 O1 2.1725(12) . ?
Rh1 O2 2.1485(12) . ?
Rh1 N1 2.0339(14) . ?
Rh1 N2 2.0313(14) . ?
Rh1 C1 1.9763(17) . ?
Rh1 C12 1.9747(17) . ?
Cl1 C38 1.819(3) 2_655 ?
Cl1 C38 1.789(3) . ?
O1 C31 1.268(2) . ?
O2 C29 1.271(2) . ?
N1 C7 1.361(2) . ?
N1 C11 1.347(2) . ?
N2 C18 1.359(2) . ?
N2 C22 1.346(2) . ?
C1 C2 1.399(2) . ?
C1 C6 1.417(2) . ?
C12 C17 1.412(2) . ?
C12 C13 1.398(2) . ?
C32 C31 1.503(2) . ?
C32 C37 1.402(2) . ?
C32 C33 1.394(2) . ?
C31 C30 1.409(2) . ?
C17 C18 1.464(2) . ?
C17 C16 1.398(2) . ?
C18 C19 1.398(2) . ?
C23 H23 0.9500 . ?
C23 C28 1.405(2) . ?
C23 C24 1.388(3) . ?
C29 C28 1.501(2) . ?
C29 C30 1.404(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(2) . ?
C28 C27 1.396(2) . ?
C37 H37 0.9500 . ?
C37 C36 1.385(2) . ?
C7 C6 1.466(2) . ?
C7 C8 1.398(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(3) . ?
C6 C5 1.395(2) . ?
C30 H30 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.386(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.388(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.385(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.378(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.393(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.384(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(3) . ?
C35 H35 0.9500 . ?
C16 H16 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.390(3) . ?
C5 H5 0.9500 . ?
C9 H9 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.394(3) . ?
C26 H26 0.9500 . ?
C21 H21 0.9500 . ?
C38 Cl1 1.819(3) 2_655 ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
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 O1 C31 C32 171.98(10) . . . . ?
Rh1 O1 C31 C30 -7.5(2) . . . . ?
Rh1 O2 C29 C28 170.79(11) . . . . ?
Rh1 O2 C29 C30 -7.0(2) . . . . ?
Rh1 N1 C7 C6 -3.69(19) . . . . ?
Rh1 N1 C7 C8 177.09(13) . . . . ?
Rh1 N1 C11 C10 -177.23(14) . . . . ?
Rh1 N2 C18 C17 -0.92(18) . . . . ?
Rh1 N2 C18 C19 179.96(12) . . . . ?
Rh1 N2 C22 C21 -179.19(13) . . . . ?
Rh1 C1 C2 C3 179.80(14) . . . . ?
Rh1 C1 C6 C7 0.4(2) . . . . ?
Rh1 C1 C6 C5 179.86(14) . . . . ?
Rh1 C12 C17 C18 0.14(19) . . . . ?
Rh1 C12 C17 C16 178.11(13) . . . . ?
Rh1 C12 C13 C14 -177.02(13) . . . . ?
O1 C31 C30 C29 8.7(3) . . . . ?
O2 C29 C28 C23 157.42(17) . . . . ?
O2 C29 C28 C27 -24.4(2) . . . . ?
O2 C29 C30 C31 -0.4(3) . . . . ?
N1 C7 C6 C1 2.2(2) . . . . ?
N1 C7 C6 C5 -177.26(17) . . . . ?
N1 C7 C8 C9 0.8(3) . . . . ?
N1 C11 C10 C9 0.1(3) . . . . ?
N2 C18 C19 C20 -1.0(3) . . . . ?
N2 C22 C21 C20 -0.2(3) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C1 C6 C5 C4 0.7(3) . . . . ?
C12 C17 C18 N2 0.5(2) . . . . ?
C12 C17 C18 C19 179.57(16) . . . . ?
C12 C17 C16 C15 -0.5(3) . . . . ?
C12 C13 C14 C15 -0.9(3) . . . . ?
C32 C31 C30 C29 -170.73(17) . . . . ?
C32 C37 C36 C35 1.7(3) . . . . ?
C32 C33 C34 C35 2.3(3) . . . . ?
C31 C32 C37 C36 176.46(16) . . . . ?
C31 C32 C33 C34 -178.51(18) . . . . ?
C17 C12 C13 C14 -0.3(3) . . . . ?
C17 C18 C19 C20 -179.97(17) . . . . ?
C18 N2 C22 C21 -1.6(3) . . . . ?
C18 C17 C16 C15 177.36(17) . . . . ?
C18 C19 C20 C21 -0.8(3) . . . . ?
C23 C28 C27 C26 2.6(3) . . . . ?
C23 C24 C25 C26 1.2(3) . . . . ?
C29 C28 C27 C26 -175.69(18) . . . . ?
C2 C1 C6 C7 179.66(15) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C28 C23 C24 C25 -0.1(3) . . . . ?
C28 C29 C30 C31 -178.17(17) . . . . ?
C28 C27 C26 C25 -1.5(3) . . . . ?
C37 C32 C31 O1 -155.49(16) . . . . ?
C37 C32 C31 C30 24.0(2) . . . . ?
C37 C32 C33 C34 -1.8(3) . . . . ?
C37 C36 C35 C34 -1.3(3) . . . . ?
C7 N1 C11 C10 -0.9(3) . . . . ?
C7 C6 C5 C4 -179.85(18) . . . . ?
C7 C8 C9 C10 -1.6(3) . . . . ?
C13 C12 C17 C18 -177.06(15) . . . . ?
C13 C12 C17 C16 0.9(2) . . . . ?
C13 C14 C15 C16 1.3(3) . . . . ?
C6 C1 C2 C3 0.7(3) . . . . ?
C6 C7 C8 C9 -178.29(17) . . . . ?
C30 C29 C28 C23 -24.6(3) . . . . ?
C30 C29 C28 C27 153.65(18) . . . . ?
C24 C23 C28 C29 176.40(18) . . . . ?
C24 C23 C28 C27 -1.8(3) . . . . ?
C24 C25 C26 C27 -0.4(3) . . . . ?
C14 C15 C16 C17 -0.7(3) . . . . ?
C33 C32 C31 O1 21.1(2) . . . . ?
C33 C32 C31 C30 -159.43(17) . . . . ?
C33 C32 C37 C36 -0.2(3) . . . . ?
C33 C34 C35 C36 -0.7(3) . . . . ?
C11 N1 C7 C6 179.65(15) . . . . ?
C11 N1 C7 C8 0.4(3) . . . . ?
C11 C10 C9 C8 1.1(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C22 N2 C18 C17 -178.72(15) . . . . ?
C22 N2 C18 C19 2.2(2) . . . . ?
C19 C20 C21 C22 1.4(3) . . . . ?
C8 C7 C6 C1 -178.64(17) . . . . ?
C8 C7 C6 C5 1.9(3) . . . . ?
C16 C17 C18 N2 -177.40(16) . . . . ?
C16 C17 C18 C19 1.7(3) . . . . ?
C38 Cl1 C38 Cl1 0.000(0) 2_655 . . 2_655 ?
