#------------------------------------------------------------------------------
#$Date: 2023-11-08 02:00:57 +0200 (Wed, 08 Nov 2023) $
#$Revision: 287477 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/44/7714410.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_7714410
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         'C44 H32 Cl2 N4 Rh2'
_chemical_formula_sum            'C44 H32 Cl2 N4 Rh2'
_chemical_formula_weight         893.45
_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
_audit_creation_date             2021-06-29
_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                90
_cell_angle_beta                 95.936(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4265(12)
_cell_length_b                   13.9065(11)
_cell_length_c                   24.1630(18)
_cell_measurement_reflns_used    7857
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.22
_cell_volume                     4487.4(6)
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            44352
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.666
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0668 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.8678.
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    1.322
_exptl_crystal_description       plate
_exptl_crystal_F_000             1792
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHCl3'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.175
_refine_diff_density_min         -1.629
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         9749
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0552
_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)+(0.0597P)²+21.8909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1503
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7246
_reflns_number_total             9749
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02651e2.cif
_cod_data_source_block           mk3
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7714410
_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   0.932
_shelx_estimated_absorpt_t_min   0.829
_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
2. Restrained distances
 Rh2-N6 \\sim Rh2-N5
 with sigma of 0.02
 Rh2-C51 \\sim Rh2-C45
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N2) = Uanis(C17) = Uanis(C12) = Uanis(C24) = Uanis(C16) = Uanis(C28) =
Uanis(C15) = Uanis(C13) = Uanis(C25) = Uanis(C14) = Uanis(C27) = Uanis(C26) =
Uanis(N3) = Uanis(C33) = Uanis(C32) = Uanis(C31) = Uanis(C30) = Uanis(C29) =
Uanis(C23) = Uanis(C22) = Uanis(C21) = Uanis(C20) = Uanis(C19) = Uanis(C18)
Uanis(N6) = Uanis(C45) = Uanis(C62) = Uanis(C56) = Uanis(C63) = Uanis(C61) =
Uanis(C46) = Uanis(C47) = Uanis(C65) = Uanis(C55) = Uanis(C59) = Uanis(C54) =
Uanis(C51) = Uanis(C52) = Uanis(C53) = Uanis(C48) = Uanis(C49) = Uanis(C50) =
Uanis(C57) = Uanis(C58) = Uanis(C64) = Uanis(C60) = Uanis(C66) = Uanis(N5)
4. Others
 Fixed Sof: N6(0.5) N2(0.5) C17(0.5) C45(0.5) C12(0.5) C24(0.5) C62(0.5)
 C16(0.5) H16(0.5) C28(0.5) H28(0.5) C56(0.5) C63(0.5) H63(0.5) C15(0.5)
 H15(0.5) C61(0.5) H61(0.5) C46(0.5) H46(0.5) C13(0.5) H13(0.5) C47(0.5)
 H47(0.5) C25(0.5) H25(0.5) C14(0.5) H14(0.5) C65(0.5) H65(0.5) C27(0.5)
 H27(0.5) C55(0.5) H55(0.5) C26(0.5) H26(0.5) C59(0.5) H59(0.5) C54(0.5)
 H54(0.5) N3(0.5) C33(0.5) H33(0.5) C32(0.5) H32(0.5) C31(0.5) H31(0.5)
 C30(0.5) H30(0.5) C29(0.5) C23(0.5) C22(0.5) H22(0.5) C21(0.5) H21(0.5)
 C20(0.5) H20(0.5) C19(0.5) H19(0.5) C18(0.5) C51(0.5) C52(0.5) H52(0.5)
 C53(0.5) H53(0.5) C48(0.5) H48(0.5) C49(0.5) H49(0.5) C50(0.5) C57(0.5)
 C58(0.5) H58(0.5) C64(0.5) H64(0.5) C60(0.5) H60(0.5) C66(0.5) H66(0.5) N5(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C35(H35), C11(H11), C5(H5), C2(H2), C16(H16),
 C36(H36), C44(H44), C28(H28), C63(H63), C15(H15), C37(H37), C10(H10), C43(H43),
  C61(H61), C46(H46), C41(H41), C42(H42), C9(H9), C38(H38), C13(H13), C47(H47),
 C25(H25), C14(H14), C65(H65), C27(H27), C55(H55), C26(H26), C59(H59), C54(H54),
  C33(H33), C32(H32), C31(H31), C30(H30), C22(H22), C21(H21), C20(H20),
 C19(H19), C52(H52), C53(H53), C48(H48), C49(H49), C58(H58), C64(H64), C60(H60),
  C66(H66)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 0.51826(3) 0.36062(3) 0.32845(2) 0.02386(11) Uani 1 1 d . . . . .
Rh2 Rh 0.48136(3) 0.36834(3) 0.17142(2) 0.02721(11) Uani 1 1 d D . . . .
Cl1 Cl 0.40899(9) 0.27163(8) 0.24905(4) 0.0248(2) Uani 1 1 d . . . . .
Cl2 Cl 0.57679(9) 0.46415(9) 0.25150(4) 0.0276(3) Uani 1 1 d . . . . .
N4 N 0.3639(4) 0.4621(3) 0.16787(18) 0.0357(11) Uani 1 1 d . . . . .
N1 N 0.4043(3) 0.4525(3) 0.34335(18) 0.0304(9) Uani 1 1 d . . . . .
N6 N 0.5909(11) 0.2643(10) 0.1695(6) 0.0350(6) Uani 0.5 1 d D . P A 2
N2 N 0.6308(11) 0.2590(7) 0.3285(5) 0.0288(6) Uani 0.5 1 d . . P B 2
C34 C 0.3971(4) 0.3096(4) 0.1081(2) 0.0331(12) Uani 1 1 d . . . . .
C3 C 0.7283(5) 0.4902(4) 0.4548(2) 0.0419(14) Uani 1 1 d . . . . .
H3 H 0.796388 0.483871 0.469528 0.050 Uiso 1 1 calc R U . . .
C17 C 0.5377(9) 0.1907(10) 0.3955(5) 0.0288(6) Uani 0.5 1 d . . P B 2
C45 C 0.5433(10) 0.4407(9) 0.1144(5) 0.0350(6) Uani 0.5 1 d D . P A 1
C6 C 0.5316(4) 0.5099(4) 0.4105(2) 0.0308(11) Uani 1 1 d . . . . .
C39 C 0.3031(5) 0.3538(4) 0.0967(2) 0.0354(13) Uani 1 1 d . . . . .
C4 C 0.6704(5) 0.5589(4) 0.4755(2) 0.0439(14) Uani 1 1 d . . . . .
H4 H 0.698262 0.599733 0.504645 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4758(11) 0.2693(14) 0.3848(8) 0.0288(6) Uani 0.5 1 d . . P B 2
C1 C 0.5888(4) 0.4383(4) 0.3892(2) 0.0299(11) Uani 1 1 d . . . . .
C8 C 0.3582(5) 0.5838(4) 0.3993(3) 0.0441(15) Uani 1 1 d . . . . .
H8 H 0.374516 0.628477 0.428598 0.053 Uiso 1 1 calc R U . . .
C35 C 0.4219(5) 0.2369(4) 0.0726(2) 0.0435(15) Uani 1 1 d . . . . .
H35 H 0.485826 0.207271 0.078582 0.052 Uiso 1 1 calc R U . . .
C7 C 0.4294(4) 0.5172(3) 0.3846(2) 0.0296(11) Uani 1 1 d . . . . .
C11 C 0.3131(4) 0.4513(4) 0.3170(2) 0.0398(13) Uani 1 1 d . . . . .
H11 H 0.297497 0.404792 0.288657 0.048 Uiso 1 1 calc R U . . .
C5 C 0.5713(5) 0.5696(4) 0.4545(2) 0.0389(13) Uani 1 1 d . . . . .
H5 H 0.530379 0.616678 0.469574 0.047 Uiso 1 1 calc R U . . .
C2 C 0.6894(5) 0.4290(4) 0.4123(2) 0.0388(13) Uani 1 1 d . . . . .
H2 H 0.730746 0.380705 0.398809 0.047 Uiso 1 1 calc R U . . .
C40 C 0.2855(5) 0.4367(4) 0.1309(2) 0.0429(15) Uani 1 1 d . . . . .
C24 C 0.6213(10) 0.1829(8) 0.3631(5) 0.0288(6) Uani 0.5 1 d . . P B 2
C62 C 0.6650(11) 0.2814(9) 0.1353(5) 0.0350(6) Uani 0.5 1 d . . P A 2
C16 C 0.5179(9) 0.1196(8) 0.4373(5) 0.0288(6) Uani 0.5 1 d . . P B 2
H16 H 0.560602 0.065481 0.443961 0.035 Uiso 0.5 1 calc R U P B 2
C36 C 0.3544(6) 0.2066(5) 0.0283(2) 0.0533(18) Uani 1 1 d . . . . .
H36 H 0.372449 0.156267 0.004734 0.064 Uiso 1 1 calc R U . . .
C44 C 0.3578(5) 0.5416(4) 0.1993(2) 0.0429(14) Uani 1 1 d . . . . .
H44 H 0.414347 0.560429 0.223776 0.051 Uiso 1 1 calc R U . . .
C28 C 0.7074(9) 0.2663(7) 0.2989(5) 0.0288(6) Uani 0.5 1 d . . P B 2
H28 H 0.710745 0.319920 0.274781 0.035 Uiso 0.5 1 calc R U P B 2
C56 C 0.6507(10) 0.3683(9) 0.1030(5) 0.0350(6) Uani 0.5 1 d . . P A 2
C63 C 0.7463(9) 0.2134(10) 0.1296(5) 0.0350(6) Uani 0.5 1 d . . P A 2
H63 H 0.797666 0.226293 0.106363 0.042 Uiso 0.5 1 calc R U P A 2
C15 C 0.4392(9) 0.1313(8) 0.4663(5) 0.0288(6) Uani 0.5 1 d . . P B 2
H15 H 0.428974 0.087916 0.495539 0.035 Uiso 0.5 1 calc R U P B 2
C37 C 0.2618(6) 0.2492(5) 0.0186(3) 0.055(2) Uani 1 1 d . . . . .
H37 H 0.216265 0.228307 -0.011674 0.066 Uiso 1 1 calc R U . . .
C10 C 0.2390(5) 0.5154(5) 0.3292(3) 0.0535(17) Uani 1 1 d . . . . .
H10 H 0.173630 0.513099 0.310014 0.064 Uiso 1 1 calc R U . . .
C43 C 0.2706(6) 0.5971(5) 0.1967(3) 0.0565(19) Uani 1 1 d . . . . .
H43 H 0.267224 0.652245 0.219686 0.068 Uiso 1 1 calc R U . . .
C61 C 0.6034(11) 0.1909(11) 0.1855(5) 0.0350(6) Uani 0.5 1 d . . P A 1
H61 H 0.552890 0.169174 0.207344 0.042 Uiso 0.5 1 calc R U P A 1
C46 C 0.5091(9) 0.5276(9) 0.0891(5) 0.0350(6) Uani 0.5 1 d . . P A 1
H46 H 0.450625 0.558986 0.098931 0.042 Uiso 0.5 1 calc R U P A 1
C41 C 0.1969(5) 0.4901(5) 0.1273(3) 0.0553(18) Uani 1 1 d . . . . .
H41 H 0.141309 0.471361 0.102140 0.066 Uiso 1 1 calc R U . . .
C42 C 0.1904(6) 0.5704(5) 0.1606(3) 0.062(2) Uani 1 1 d . . . . .
H42 H 0.130270 0.606887 0.158239 0.074 Uiso 1 1 calc R U . . .
C9 C 0.2645(5) 0.5831(5) 0.3707(3) 0.0571(18) Uani 1 1 d . . . . .
H9 H 0.216442 0.629414 0.379331 0.069 Uiso 1 1 calc R U . . .
C38 C 0.2351(6) 0.3214(4) 0.0523(2) 0.0501(17) Uani 1 1 d . . . . .
H38 H 0.170598 0.349854 0.045903 0.060 Uiso 1 1 calc R U . . .
C13 C 0.3893(9) 0.2755(9) 0.4140(5) 0.0288(6) Uani 0.5 1 d . . P B 2
H13 H 0.342983 0.326586 0.406202 0.035 Uiso 0.5 1 calc R U P B 2
C47 C 0.5666(9) 0.5658(9) 0.0480(5) 0.0350(6) Uani 0.5 1 d . . P A 1
H47 H 0.547833 0.626393 0.031988 0.042 Uiso 0.5 1 calc R U P A 1
C25 C 0.6916(9) 0.1081(8) 0.3643(4) 0.0288(6) Uani 0.5 1 d . . P B 2
H25 H 0.684217 0.052681 0.386469 0.035 Uiso 0.5 1 calc R U P B 2
C14 C 0.3722(9) 0.2062(8) 0.4541(4) 0.0288(6) Uani 0.5 1 d . . P B 2
H14 H 0.313940 0.210668 0.473219 0.035 Uiso 0.5 1 calc R U P B 2
C65 C 0.6688(9) 0.1082(9) 0.1915(5) 0.0350(6) Uani 0.5 1 d . . P A 2
H65 H 0.666066 0.046943 0.208710 0.042 Uiso 0.5 1 calc R U P A 2
C27 C 0.7845(9) 0.1975(8) 0.3018(4) 0.0288(6) Uani 0.5 1 d . . P B 2
H27 H 0.842679 0.206683 0.283200 0.035 Uiso 0.5 1 calc R U P B 2
C55 C 0.7097(9) 0.4002(9) 0.0622(4) 0.0350(6) Uani 0.5 1 d . . P A 2
H55 H 0.768373 0.365583 0.055812 0.042 Uiso 0.5 1 calc R U P A 2
C26 C 0.7718(9) 0.1157(8) 0.3330(4) 0.0288(6) Uani 0.5 1 d . . P B 2
H26 H 0.818534 0.064459 0.332872 0.035 Uiso 0.5 1 calc R U P B 2
C59 C 0.7496(9) 0.1578(10) 0.1408(5) 0.0350(6) Uani 0.5 1 d . . P A 1
H59 H 0.802221 0.116557 0.132093 0.042 Uiso 0.5 1 calc R U P A 1
C54 C 0.6831(9) 0.4830(9) 0.0306(5) 0.0350(6) Uani 0.5 1 d . . P A 2
H54 H 0.722922 0.501861 0.002205 0.042 Uiso 0.5 1 calc R U P A 2
N3 N 0.6408(11) 0.2784(7) 0.3237(5) 0.0288(6) Uani 0.5 1 d . . P B 1
C33 C 0.7206(9) 0.2987(8) 0.2945(5) 0.0288(6) Uani 0.5 1 d . . P B 1
H33 H 0.720183 0.357410 0.274372 0.035 Uiso 0.5 1 calc R U P B 1
C32 C 0.8014(9) 0.2376(8) 0.2928(4) 0.0288(6) Uani 0.5 1 d . . P B 1
H32 H 0.855996 0.253496 0.272443 0.035 Uiso 0.5 1 calc R U P B 1
C31 C 0.7994(9) 0.1503(8) 0.3228(4) 0.0288(6) Uani 0.5 1 d . . P B 1
H31 H 0.852090 0.105060 0.321445 0.035 Uiso 0.5 1 calc R U P B 1
C30 C 0.7236(9) 0.1310(8) 0.3532(5) 0.0288(6) Uani 0.5 1 d . . P B 1
H30 H 0.723420 0.072905 0.373867 0.035 Uiso 0.5 1 calc R U P B 1
C29 C 0.6449(9) 0.1966(8) 0.3545(5) 0.0288(6) Uani 0.5 1 d . . P B 1
C23 C 0.5623(9) 0.1882(10) 0.3897(6) 0.0288(6) Uani 0.5 1 d . . P B 1
C22 C 0.5522(9) 0.1164(8) 0.4274(4) 0.0288(6) Uani 0.5 1 d . . P B 1
H22 H 0.597693 0.063906 0.429569 0.035 Uiso 0.5 1 calc R U P B 1
C21 C 0.4776(9) 0.1186(8) 0.4621(5) 0.0288(6) Uani 0.5 1 d . . P B 1
H21 H 0.470239 0.066820 0.487055 0.035 Uiso 0.5 1 calc R U P B 1
C20 C 0.4125(9) 0.1972(8) 0.4607(4) 0.0288(6) Uani 0.5 1 d . . P B 1
H20 H 0.362144 0.200284 0.485567 0.035 Uiso 0.5 1 calc R U P B 1
C19 C 0.4221(9) 0.2711(9) 0.4226(5) 0.0288(6) Uani 0.5 1 d . . P B 1
H19 H 0.377993 0.324571 0.421540 0.035 Uiso 0.5 1 calc R U P B 1
C18 C 0.4948(11) 0.2673(14) 0.3865(8) 0.0288(6) Uani 0.5 1 d . . P B 1
C51 C 0.5647(10) 0.4230(9) 0.1129(5) 0.0350(6) Uani 0.5 1 d D . P A 2
C52 C 0.5419(9) 0.5057(9) 0.0816(5) 0.0350(6) Uani 0.5 1 d . . P A 2
H52 H 0.484611 0.542114 0.088469 0.042 Uiso 0.5 1 calc R U P A 2
C53 C 0.6008(11) 0.5373(9) 0.0399(5) 0.0350(6) Uani 0.5 1 d . . P A 2
H53 H 0.584140 0.594001 0.019029 0.042 Uiso 0.5 1 calc R U P A 2
C48 C 0.6436(11) 0.5219(9) 0.0313(5) 0.0350(6) Uani 0.5 1 d . . P A 1
H48 H 0.676371 0.548585 0.001848 0.042 Uiso 0.5 1 calc R U P A 1
C49 C 0.6775(9) 0.4385(9) 0.0553(5) 0.0350(6) Uani 0.5 1 d . . P A 1
H49 H 0.735439 0.408607 0.043607 0.042 Uiso 0.5 1 calc R U P A 1
C50 C 0.6270(10) 0.3951(9) 0.0981(5) 0.0350(6) Uani 0.5 1 d . . P A 1
C57 C 0.6552(11) 0.3046(10) 0.1246(5) 0.0350(6) Uani 0.5 1 d . . P A 1
C58 C 0.7353(9) 0.2465(9) 0.1150(5) 0.0350(6) Uani 0.5 1 d . . P A 1
H58 H 0.781392 0.267851 0.090363 0.042 Uiso 0.5 1 calc R U P A 1
C64 C 0.7443(10) 0.1315(9) 0.1592(5) 0.0350(6) Uani 0.5 1 d . . P A 2
H64 H 0.797813 0.087204 0.157679 0.042 Uiso 0.5 1 calc R U P A 2
C60 C 0.6868(9) 0.1310(9) 0.1788(5) 0.0350(6) Uani 0.5 1 d . . P A 1
H60 H 0.698383 0.073915 0.200135 0.042 Uiso 0.5 1 calc R U P A 1
C66 C 0.5968(11) 0.1783(11) 0.1978(5) 0.0350(6) Uani 0.5 1 d . . P A 2
H66 H 0.548789 0.166059 0.223200 0.042 Uiso 0.5 1 calc R U P A 2
N5 N 0.5951(11) 0.2740(10) 0.1626(6) 0.0350(6) Uani 0.5 1 d D . P A 1
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'
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
Cl2 Rh1 Cl1 85.61(4) . . ?
N1 Rh1 Cl1 92.95(13) . . ?
N1 Rh1 Cl2 93.92(12) . . ?
N1 Rh1 N2 169.2(3) . . ?
N2 Rh1 Cl1 91.8(4) . . ?
N2 Rh1 Cl2 96.1(3) . . ?
C12 Rh1 Cl1 91.2(5) . . ?
C12 Rh1 Cl2 174.8(5) . . ?
C12 Rh1 N1 90.3(4) . . ?
C12 Rh1 N2 79.9(5) . . ?
C1 Rh1 Cl1 173.65(15) . . ?
C1 Rh1 Cl2 94.15(14) . . ?
C1 Rh1 N1 80.7(2) . . ?
C1 Rh1 N2 94.5(4) . . ?
C1 Rh1 C12 89.4(6) . . ?
C1 Rh1 N3 91.2(4) . . ?
N3 Rh1 Cl1 95.1(4) . . ?
N3 Rh1 Cl2 87.9(3) . . ?
N3 Rh1 N1 171.8(4) . . ?
C18 Rh1 Cl1 95.3(6) . . ?
C18 Rh1 Cl2 169.7(4) . . ?
C18 Rh1 N1 96.2(4) . . ?
C18 Rh1 C1 86.1(6) . . ?
C18 Rh1 N3 81.8(5) . . ?
Cl2 Rh2 Cl1 85.35(4) . . ?
N4 Rh2 Cl1 90.92(13) . . ?
N4 Rh2 Cl2 91.34(12) . . ?
N4 Rh2 N6 174.0(5) . . ?
N4 Rh2 N5 171.6(5) . . ?
N6 Rh2 Cl1 88.5(3) . . ?
N6 Rh2 Cl2 94.5(5) . . ?
C34 Rh2 Cl1 96.82(14) . . ?
C34 Rh2 Cl2 172.63(17) . . ?
C34 Rh2 N4 81.6(2) . . ?
C34 Rh2 N6 92.6(5) . . ?
C34 Rh2 C51 85.9(5) . . ?
C34 Rh2 N5 91.6(6) . . ?
C45 Rh2 Cl1 177.0(4) . . ?
C45 Rh2 Cl2 92.8(5) . . ?
C45 Rh2 N4 91.4(4) . . ?
C45 Rh2 C34 85.3(5) . . ?
C45 Rh2 N5 83.1(5) . . ?
C51 Rh2 Cl1 166.9(4) . . ?
C51 Rh2 Cl2 93.6(4) . . ?
C51 Rh2 N4 102.1(4) . . ?
C51 Rh2 N6 78.6(5) . . ?
N5 Rh2 Cl1 94.8(3) . . ?
N5 Rh2 Cl2 95.2(5) . . ?
Rh2 Cl1 Rh1 93.56(4) . . ?
Rh1 Cl2 Rh2 95.11(4) . . ?
C40 N4 Rh2 113.9(4) . . ?
C44 N4 Rh2 126.3(4) . . ?
C44 N4 C40 119.8(5) . . ?
C7 N1 Rh1 114.0(3) . . ?
C11 N1 Rh1 125.4(4) . . ?
C11 N1 C7 120.6(5) . . ?
C62 N6 Rh2 116.9(9) . . ?
C66 N6 Rh2 127.0(9) . . ?
C66 N6 C62 116.1(11) . . ?
C24 N2 Rh1 114.6(9) . . ?
C28 N2 Rh1 123.9(7) . . ?
C28 N2 C24 121.4(11) . . ?
C39 C34 Rh2 113.6(4) . . ?
C35 C34 Rh2 128.5(5) . . ?
C35 C34 C39 117.7(5) . . ?
C4 C3 H3 119.5 . . ?
C4 C3 C2 121.1(6) . . ?
C2 C3 H3 119.5 . . ?
C12 C17 C24 116.5(12) . . ?
C12 C17 C16 121.1(11) . . ?
C24 C17 C16 122.4(11) . . ?
C46 C45 Rh2 127.0(8) . . ?
C50 C45 Rh2 112.4(9) . . ?
C50 C45 C46 120.5(10) . . ?
C1 C6 C7 115.2(5) . . ?
C1 C6 C5 121.4(5) . . ?
C5 C6 C7 123.4(5) . . ?
C34 C39 C40 115.6(5) . . ?
C34 C39 C38 120.6(6) . . ?
C38 C39 C40 123.8(6) . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(6) . . ?
C5 C4 H4 119.8 . . ?
C17 C12 Rh1 115.1(10) . . ?
C17 C12 C13 117.5(14) . . ?
C13 C12 Rh1 127.4(11) . . ?
C6 C1 Rh1 115.1(4) . . ?
C6 C1 C2 117.5(5) . . ?
C2 C1 Rh1 127.3(4) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C9 C8 C7 118.8(6) . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.1(7) . . ?
C36 C35 H35 119.5 . . ?
N1 C7 C6 114.9(4) . . ?
N1 C7 C8 119.9(5) . . ?
C8 C7 C6 125.2(5) . . ?
N1 C11 H11 118.7 . . ?
N1 C11 C10 122.6(6) . . ?
C10 C11 H11 118.7 . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.2(5) . . ?
C4 C5 H5 120.4 . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
N4 C40 C39 114.9(5) . . ?
N4 C40 C41 120.0(6) . . ?
C41 C40 C39 125.1(5) . . ?
N2 C24 C17 113.8(11) . . ?
N2 C24 C25 118.9(10) . . ?
C25 C24 C17 127.3(10) . . ?
N6 C62 C56 113.9(12) . . ?
N6 C62 C63 122.6(10) . . ?
C56 C62 C63 123.3(11) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 C17 119.5(10) . . ?
C15 C16 H16 120.3 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.3(6) . . ?
C37 C36 H36 119.8 . . ?
N4 C44 H44 119.1 . . ?
N4 C44 C43 121.8(6) . . ?
C43 C44 H44 119.1 . . ?
N2 C28 H28 118.9 . . ?
N2 C28 C27 122.2(10) . . ?
C27 C28 H28 118.9 . . ?
C55 C56 C62 126.5(12) . . ?
C55 C56 C51 118.5(11) . . ?
C51 C56 C62 114.9(11) . . ?
C62 C63 H63 121.9 . . ?
C64 C63 C62 116.1(10) . . ?
C64 C63 H63 121.9 . . ?
C16 C15 H15 119.6 . . ?
C16 C15 C14 120.7(10) . . ?
C14 C15 H15 119.6 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.3(6) . . ?
C38 C37 H37 119.8 . . ?
C11 C10 H10 121.4 . . ?
C11 C10 C9 117.3(6) . . ?
C9 C10 H10 121.4 . . ?
C44 C43 H43 120.7 . . ?
C42 C43 C44 118.6(6) . . ?
C42 C43 H43 120.7 . . ?
C60 C61 H61 119.5 . . ?
N5 C61 H61 119.5 . . ?
N5 C61 C60 121.0(11) . . ?
C45 C46 H46 121.7 . . ?
C45 C46 C47 116.6(11) . . ?
C47 C46 H46 121.7 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 119.9(6) . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 119.8(7) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C8 C9 C10 120.8(6) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 120.0(7) . . ?
C37 C38 H38 120.0 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(11) . . ?
C14 C13 H13 119.9 . . ?
C46 C47 H47 118.4 . . ?
C48 C47 C46 123.2(12) . . ?
C48 C47 H47 118.4 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.5(10) . . ?
C26 C25 H25 120.2 . . ?
C15 C14 C13 120.9(10) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C64 C65 H65 121.4 . . ?
C64 C65 C66 117.1(11) . . ?
C66 C65 H65 121.4 . . ?
C28 C27 H27 121.5 . . ?
C26 C27 C28 117.1(10) . . ?
C26 C27 H27 121.5 . . ?
C56 C55 H55 119.6 . . ?
C56 C55 C54 120.8(12) . . ?
C54 C55 H55 119.6 . . ?
C25 C26 C27 120.5(10) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C58 C59 H59 120.7 . . ?
C60 C59 H59 120.7 . . ?
C60 C59 C58 118.7(12) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 C55 121.6(11) . . ?
C53 C54 H54 119.2 . . ?
C33 N3 Rh1 126.7(7) . . ?
C29 N3 Rh1 115.5(9) . . ?
C29 N3 C33 117.7(11) . . ?
N3 C33 H33 118.5 . . ?
N3 C33 C32 123.1(10) . . ?
C32 C33 H33 118.5 . . ?
C33 C32 H32 121.5 . . ?
C33 C32 C31 117.1(10) . . ?
C31 C32 H32 121.5 . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.5(10) . . ?
C30 C31 H31 119.8 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 120.0(10) . . ?
C29 C30 H30 120.0 . . ?
N3 C29 C30 121.5(10) . . ?
N3 C29 C23 113.2(11) . . ?
C30 C29 C23 125.3(10) . . ?
C22 C23 C29 125.2(11) . . ?
C22 C23 C18 119.6(11) . . ?
C18 C23 C29 114.9(12) . . ?
C23 C22 H22 119.3 . . ?
C23 C22 C21 121.4(10) . . ?
C21 C22 H22 119.3 . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C20 119.8(10) . . ?
C20 C21 H21 120.1 . . ?
C21 C20 H20 120.3 . . ?
C19 C20 C21 119.4(10) . . ?
C19 C20 H20 120.3 . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.8(11) . . ?
C18 C19 H19 119.6 . . ?
C23 C18 Rh1 113.8(11) . . ?
C19 C18 Rh1 127.3(11) . . ?
C19 C18 C23 118.9(14) . . ?
C56 C51 Rh2 115.5(8) . . ?
C52 C51 Rh2 125.3(9) . . ?
C52 C51 C56 119.1(10) . . ?
C51 C52 H52 118.8 . . ?
C51 C52 C53 122.4(12) . . ?
C53 C52 H52 118.8 . . ?
C54 C53 C52 117.6(11) . . ?
C54 C53 H53 121.2 . . ?
C52 C53 H53 121.2 . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.8(12) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.5(12) . . ?
C50 C49 H49 119.7 . . ?
C45 C50 C49 118.2(11) . . ?
C45 C50 C57 117.2(11) . . ?
C49 C50 C57 124.5(12) . . ?
C58 C57 C50 127.4(12) . . ?
N5 C57 C50 115.3(12) . . ?
N5 C57 C58 117.2(11) . . ?
C59 C58 H58 119.4 . . ?
C57 C58 C59 121.3(10) . . ?
C57 C58 H58 119.4 . . ?
C63 C64 C65 123.7(12) . . ?
C63 C64 H64 118.1 . . ?
C65 C64 H64 118.1 . . ?
C61 C60 H60 121.1 . . ?
C59 C60 C61 117.9(12) . . ?
C59 C60 H60 121.1 . . ?
N6 C66 C65 124.0(10) . . ?
N6 C66 H66 118.0 . . ?
C65 C66 H66 118.0 . . ?
C61 N5 Rh2 124.5(9) . . ?
C61 N5 C57 123.1(11) . . ?
C57 N5 Rh2 111.9(9) . . ?
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 Cl1 2.6043(13) . ?
Rh1 Cl2 2.5397(12) . ?
Rh1 N1 2.053(4) . ?
Rh1 N2 2.068(14) . ?
Rh1 C12 1.99(2) . ?
Rh1 C1 1.983(5) . ?
Rh1 N3 2.017(14) . ?
Rh1 C18 1.96(2) . ?
Rh2 Cl1 2.5784(11) . ?
Rh2 Cl2 2.5784(12) . ?
Rh2 N4 2.041(5) . ?
Rh2 N6 2.067(11) . ?
Rh2 C34 1.983(5) . ?
Rh2 C45 1.960(10) . ?
Rh2 C51 2.039(10) . ?
Rh2 N5 2.041(11) . ?
N4 C40 1.355(7) . ?
N4 C44 1.348(7) . ?
N1 C7 1.361(7) . ?
N1 C11 1.320(7) . ?
N6 C62 1.378(17) . ?
N6 C66 1.375(17) . ?
N2 C24 1.362(14) . ?
N2 C28 1.316(16) . ?
C34 C39 1.405(8) . ?
C34 C35 1.389(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.359(8) . ?
C3 C2 1.393(8) . ?
C17 C12 1.381(19) . ?
C17 C24 1.437(15) . ?
C17 C16 1.457(17) . ?
C45 C46 1.410(17) . ?
C45 C50 1.382(17) . ?
C6 C1 1.389(7) . ?
C6 C7 1.450(8) . ?
C6 C5 1.410(8) . ?
C39 C40 1.451(8) . ?
C39 C38 1.408(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(9) . ?
C12 C13 1.422(19) . ?
C1 C2 1.413(8) . ?
C8 H8 0.9500 . ?
C8 C7 1.403(7) . ?
C8 C9 1.371(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.390(8) . ?
C5 H5 0.9500 . ?
C2 H2 0.9500 . ?
C40 C41 1.398(9) . ?
C24 C25 1.403(16) . ?
C62 C56 1.442(17) . ?
C62 C63 1.461(19) . ?
C16 H16 0.9500 . ?
C16 C15 1.337(15) . ?
C36 H36 0.9500 . ?
C36 C37 1.375(10) . ?
C44 H44 0.9500 . ?
C44 C43 1.399(9) . ?
C28 H28 0.9500 . ?
C28 C27 1.406(15) . ?
C56 C55 1.398(16) . ?
C56 C51 1.423(17) . ?
C63 H63 0.9500 . ?
C63 C64 1.346(17) . ?
C15 H15 0.9500 . ?
C15 C14 1.388(15) . ?
C37 H37 0.9500 . ?
C37 C38 1.364(10) . ?
C10 H10 0.9500 . ?
C10 C9 1.393(10) . ?
C43 H43 0.9500 . ?
C43 C42 1.367(9) . ?
C61 H61 0.9500 . ?
C61 C60 1.42(2) . ?
C61 N5 1.281(18) . ?
C46 H46 0.9500 . ?
C46 C47 1.422(15) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(10) . ?
C42 H42 0.9500 . ?
C9 H9 0.9500 . ?
C38 H38 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.403(15) . ?
C47 H47 0.9500 . ?
C47 C48 1.300(17) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(15) . ?
C14 H14 0.9500 . ?
C65 H65 0.9500 . ?
C65 C64 1.381(15) . ?
C65 C66 1.39(2) . ?
C27 H27 0.9500 . ?
C27 C26 1.384(15) . ?
C55 H55 0.9500 . ?
C55 C54 1.407(18) . ?
C26 H26 0.9500 . ?
C59 H59 0.9500 . ?
C59 C58 1.386(17) . ?
C59 C60 1.363(15) . ?
C54 H54 0.9500 . ?
C54 C53 1.376(17) . ?
N3 C33 1.372(16) . ?
N3 C29 1.357(14) . ?
C33 H33 0.9500 . ?
C33 C32 1.382(15) . ?
C32 H32 0.9500 . ?
C32 C31 1.415(14) . ?
C31 H31 0.9500 . ?
C31 C30 1.343(16) . ?
C30 H30 0.9500 . ?
C30 C29 1.398(16) . ?
C29 C23 1.470(15) . ?
C23 C22 1.368(16) . ?
C23 C18 1.422(18) . ?
C22 H22 0.9500 . ?
C22 C21 1.371(15) . ?
C21 H21 0.9500 . ?
C21 C20 1.398(15) . ?
C20 H20 0.9500 . ?
C20 C19 1.395(15) . ?
C19 H19 0.9500 . ?
C19 C18 1.376(19) . ?
C51 C52 1.393(17) . ?
C52 H52 0.9500 . ?
C52 C53 1.413(16) . ?
C53 H53 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.355(18) . ?
C49 H49 0.9500 . ?
C49 C50 1.428(16) . ?
C50 C57 1.444(17) . ?
C57 C58 1.384(18) . ?
C57 N5 1.353(16) . ?
C58 H58 0.9500 . ?
C64 H64 0.9500 . ?
C60 H60 0.9500 . ?
C66 H66 0.9500 . ?
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 C7 C6 0.1(5) . . . . ?
Rh1 N1 C7 C8 -179.5(4) . . . . ?
Rh1 N1 C11 C10 179.8(5) . . . . ?
Rh1 N2 C24 C17 -3.5(15) . . . . ?
Rh1 N2 C24 C25 177.3(9) . . . . ?
Rh1 N2 C28 C27 177.4(9) . . . . ?
Rh1 C12 C13 C14 -177.7(11) . . . . ?
Rh1 C1 C2 C3 179.5(4) . . . . ?
Rh1 N3 C33 C32 -179.2(9) . . . . ?
Rh1 N3 C29 C30 177.3(10) . . . . ?
Rh1 N3 C29 C23 -5.2(15) . . . . ?
Rh2 N4 C40 C39 -6.1(6) . . . . ?
Rh2 N4 C40 C41 174.9(5) . . . . ?
Rh2 N4 C44 C43 -174.8(5) . . . . ?
Rh2 N6 C62 C56 -3.8(18) . . . . ?
Rh2 N6 C62 C63 -179.4(10) . . . . ?
Rh2 N6 C66 C65 175.1(12) . . . . ?
Rh2 C34 C39 C40 2.8(6) . . . . ?
Rh2 C34 C39 C38 179.0(4) . . . . ?
Rh2 C34 C35 C36 -177.2(4) . . . . ?
Rh2 C45 C46 C47 -179.2(10) . . . . ?
Rh2 C45 C50 C49 177.9(10) . . . . ?
Rh2 C45 C50 C57 0.1(16) . . . . ?
Rh2 C51 C52 C53 -177.2(10) . . . . ?
N4 C40 C41 C42 1.7(10) . . . . ?
N4 C44 C43 C42 -1.2(11) . . . . ?
N1 C11 C10 C9 0.5(10) . . . . ?
N6 C62 C56 C55 -175.2(14) . . . . ?
N6 C62 C56 C51 1.8(18) . . . . ?
N6 C62 C63 C64 0.9(19) . . . . ?
N2 C24 C25 C26 3.7(18) . . . . ?
N2 C28 C27 C26 6.4(17) . . . . ?
C34 C39 C40 N4 2.3(7) . . . . ?
C34 C39 C40 C41 -178.7(6) . . . . ?
C34 C39 C38 C37 -2.7(8) . . . . ?
C34 C35 C36 C37 0.7(9) . . . . ?
C3 C4 C5 C6 -1.4(8) . . . . ?
C17 C12 C13 C14 4(2) . . . . ?
C17 C24 C25 C26 -175.4(12) . . . . ?
C17 C16 C15 C14 4.8(18) . . . . ?
C45 C46 C47 C48 4.1(18) . . . . ?
C45 C50 C57 C58 179.9(13) . . . . ?
C45 C50 C57 N5 0.3(19) . . . . ?
C6 C1 C2 C3 -0.1(8) . . . . ?
C39 C34 C35 C36 -2.2(8) . . . . ?
C39 C40 C41 C42 -177.2(6) . . . . ?
C4 C3 C2 C1 1.1(9) . . . . ?
C12 C17 C24 N2 4.0(19) . . . . ?
C12 C17 C24 C25 -176.9(14) . . . . ?
C12 C17 C16 C15 -1(2) . . . . ?
C12 C13 C14 C15 0.4(18) . . . . ?
C1 C6 C7 N1 0.3(6) . . . . ?
C1 C6 C7 C8 179.9(5) . . . . ?
C1 C6 C5 C4 2.4(8) . . . . ?
C35 C34 C39 C40 -173.0(5) . . . . ?
C35 C34 C39 C38 3.2(7) . . . . ?
C35 C36 C37 C38 -0.1(9) . . . . ?
C7 N1 C11 C10 0.7(8) . . . . ?
C7 C6 C1 Rh1 -0.5(6) . . . . ?
C7 C6 C1 C2 179.1(4) . . . . ?
C7 C6 C5 C4 -178.4(5) . . . . ?
C7 C8 C9 C10 2.4(10) . . . . ?
C11 N1 C7 C6 179.3(5) . . . . ?
C11 N1 C7 C8 -0.3(7) . . . . ?
C11 C10 C9 C8 -2.1(10) . . . . ?
C5 C6 C1 Rh1 178.8(4) . . . . ?
C5 C6 C1 C2 -1.6(7) . . . . ?
C5 C6 C7 N1 -179.0(5) . . . . ?
C5 C6 C7 C8 0.6(8) . . . . ?
C2 C3 C4 C5 -0.3(9) . . . . ?
C40 N4 C44 C43 3.0(9) . . . . ?
C40 C39 C38 C37 173.1(6) . . . . ?
C40 C41 C42 C43 0.0(11) . . . . ?
C24 N2 C28 C27 -1.1(19) . . . . ?
C24 C17 C12 Rh1 -2.6(18) . . . . ?
C24 C17 C12 C13 176.3(13) . . . . ?
C24 C17 C16 C15 179.6(12) . . . . ?
C24 C25 C26 C27 1.8(17) . . . . ?
C62 N6 C66 C65 -3(2) . . . . ?
C62 C56 C55 C54 175.1(12) . . . . ?
C62 C56 C51 Rh2 1.0(16) . . . . ?
C62 C56 C51 C52 -176.9(12) . . . . ?
C62 C63 C64 C65 2.9(18) . . . . ?
C16 C17 C12 Rh1 177.7(11) . . . . ?
C16 C17 C12 C13 -3(2) . . . . ?
C16 C17 C24 N2 -176.3(12) . . . . ?
C16 C17 C24 C25 3(2) . . . . ?
C16 C15 C14 C13 -4.7(18) . . . . ?
C36 C37 C38 C39 1.2(9) . . . . ?
C44 N4 C40 C39 175.8(5) . . . . ?
C44 N4 C40 C41 -3.2(9) . . . . ?
C44 C43 C42 C41 -0.3(12) . . . . ?
C28 N2 C24 C17 175.2(12) . . . . ?
C28 N2 C24 C25 -4.0(19) . . . . ?
C28 C27 C26 C25 -6.6(16) . . . . ?
C56 C62 C63 C64 -174.2(12) . . . . ?
C56 C55 C54 C53 2.4(17) . . . . ?
C56 C51 C52 C53 0(2) . . . . ?
C63 C62 C56 C55 0(2) . . . . ?
C63 C62 C56 C51 177.3(12) . . . . ?
C46 C45 C50 C49 0(2) . . . . ?
C46 C45 C50 C57 -177.7(12) . . . . ?
C46 C47 C48 C49 -4.4(18) . . . . ?
C9 C8 C7 N1 -1.2(8) . . . . ?
C9 C8 C7 C6 179.2(5) . . . . ?
C38 C39 C40 N4 -173.8(5) . . . . ?
C38 C39 C40 C41 5.2(9) . . . . ?
C47 C48 C49 C50 2.4(18) . . . . ?
C55 C56 C51 Rh2 178.2(10) . . . . ?
C55 C56 C51 C52 0(2) . . . . ?
C55 C54 C53 C52 -1.6(17) . . . . ?
N3 C33 C32 C31 0.4(17) . . . . ?
N3 C29 C23 C22 -175.5(13) . . . . ?
N3 C29 C23 C18 -1.5(18) . . . . ?
C33 N3 C29 C30 -5.0(19) . . . . ?
C33 N3 C29 C23 172.5(11) . . . . ?
C33 C32 C31 C30 -2.8(16) . . . . ?
C32 C31 C30 C29 1.3(17) . . . . ?
C31 C30 C29 N3 2.8(19) . . . . ?
C31 C30 C29 C23 -174.4(12) . . . . ?
C30 C29 C23 C22 2(2) . . . . ?
C30 C29 C23 C18 175.9(13) . . . . ?
C29 N3 C33 C32 3.4(18) . . . . ?
C29 C23 C22 C21 174.1(12) . . . . ?
C29 C23 C18 Rh1 7.6(17) . . . . ?
C29 C23 C18 C19 -172.6(13) . . . . ?
C23 C22 C21 C20 -2.4(18) . . . . ?
C22 C23 C18 Rh1 -178.0(11) . . . . ?
C22 C23 C18 C19 2(2) . . . . ?
C22 C21 C20 C19 2.2(17) . . . . ?
C21 C20 C19 C18 0.0(19) . . . . ?
C20 C19 C18 Rh1 177.9(11) . . . . ?
C20 C19 C18 C23 -2(2) . . . . ?
C18 C23 C22 C21 0(2) . . . . ?
C51 C56 C55 C54 -1.7(18) . . . . ?
C51 C52 C53 C54 0.2(18) . . . . ?
C48 C49 C50 C45 -0.3(18) . . . . ?
C48 C49 C50 C57 177.4(12) . . . . ?
C49 C50 C57 C58 2(2) . . . . ?
C49 C50 C57 N5 -177.4(14) . . . . ?
C50 C45 C46 C47 -1.8(19) . . . . ?
C50 C57 C58 C59 -175.5(12) . . . . ?
C50 C57 N5 Rh2 -0.5(17) . . . . ?
C50 C57 N5 C61 172.6(15) . . . . ?
C58 C59 C60 C61 6.7(17) . . . . ?
C58 C57 N5 Rh2 179.9(10) . . . . ?
C58 C57 N5 C61 -7(2) . . . . ?
C64 C65 C66 N6 7(2) . . . . ?
C60 C61 N5 Rh2 -177.8(11) . . . . ?
C60 C61 N5 C57 10(2) . . . . ?
C60 C59 C58 C57 -4.3(18) . . . . ?
C66 N6 C62 C56 174.9(13) . . . . ?
C66 N6 C62 C63 -1(2) . . . . ?
C66 C65 C64 C63 -6.6(18) . . . . ?
N5 C61 C60 C59 -10(2) . . . . ?
N5 C57 C58 C59 4(2) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 628.0 220.7 '4 CHCl3'
2 0.500 0.000 1.000 628.0 220.7 '4 CHCl3'
