#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:17:56 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229305 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/72/7047279.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_7047279
loop_
_publ_author_name
'Yang, Wu'
'Chen, Chen'
'Chan, Kin Shing'
_publ_section_title
;
 Hydrodebromination of allylic and benzylic bromides with water catalyzed
 by a rhodium porphyrin complex.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12879
_journal_page_last               12883
_journal_paper_doi               10.1039/c8dt02168f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'2(C48.72 H38.16 Br N4 O0.72 Rh), C49 H39 Br N4 O Rh'
_chemical_formula_sum            'C146.44 H115.31 Br3 N12 O2.44 Rh3'
_chemical_formula_weight         2630.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-07-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-07-16 deposited with the CCDC.
2018-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                97.727(2)
_cell_angle_beta                 102.976(2)
_cell_angle_gamma                97.590(2)
_cell_formula_units_Z            1
_cell_length_a                   11.4853(8)
_cell_length_b                   12.4928(9)
_cell_length_c                   23.5322(17)
_cell_measurement_reflns_used    9759
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      27.521
_cell_measurement_theta_min      2.379
_cell_volume                     3214.0(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      301.91
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            117626
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         2.657
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0933 before and 0.0572 after correction.
The Ratio of minimum to maximum transmission is 0.7837.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       block
_exptl_crystal_F_000             1337
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.522
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         11583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0252P)²+11.1970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1404
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10354
_reflns_number_total             11583
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02168f2.cif
_cod_data_source_block           p_sq
_cod_depositor_comments
'Adding full bibliography for 7047279--7047280.cif.'
_cod_database_code               7047279
_shelx_shelxl_version_number     2017/1
_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   0.684
_shelx_estimated_absorpt_t_min   0.547
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(Br1)=1-FVAR(1)
 Sof(Br1')=FVAR(1)
 Fixed Sof: Br2(0.5) C88(0.5) H88A(0.5) H88B(0.5) H88C(0.5) O1(0.5)
 C0AA(0.71901) H0AA(0.71901) H0AB(0.71901) H0AC(0.71901) O2(0.71901)
3.a Me refined with riding coordinates:
 C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C47(H47A,H47B,H47C), C57(H57A,H57B,
 H57C), C77(H77A,H77B,H77C), C87(H87A,H87B,H87C)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18),
 C22(H22), C23(H23), C25(H25), C26(H26), C32(H32), C33(H33), C35(H35), C36(H36),
  C42(H42), C43(H43), C45(H45), C46(H46), C52(H52), C53(H53), C55(H55),
 C56(H56), C62(H62), C63(H63), C67(H67), C68(H68), C72(H72), C73(H73), C75(H75),
  C76(H76), C82(H82), C83(H83), C85(H85), C86(H86)
3.c Idealised Me refined as rotating group:
 C88(H88A,H88B,H88C), C0AA(H0AA,H0AB,H0AC)
;
_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 0.07640(3) 0.78602(3) 0.32689(2) 0.04042(12) Uani 1 1 d . . . . .
Rh2 Rh 0.500000 1.000000 0.000000 0.04060(15) Uani 1 2 d S T P . .
Br1' Br 0.04153(8) 0.87553(7) 0.41501(4) 0.0613(3) Uani 0.720(2) 1 d . . . A 1
Br1 Br 0.1148(8) 0.7014(5) 0.2416(3) 0.0566(13) Uani 0.280(2) 1 d . . . A 2
Br2 Br 0.2966(2) 1.0485(2) -0.03142(13) 0.0606(6) Uani 0.5 1 d . . . B -1
N1 N 0.2309(4) 0.7445(3) 0.3742(2) 0.0438(10) Uani 1 1 d . . . . .
N2 N -0.0200(4) 0.6444(3) 0.3371(2) 0.0453(10) Uani 1 1 d . . . . .
N3 N -0.0770(4) 0.8263(3) 0.2783(2) 0.0445(10) Uani 1 1 d . . . . .
N4 N 0.1731(4) 0.9252(3) 0.3159(2) 0.0455(10) Uani 1 1 d . . . . .
N5 N 0.5569(4) 1.1541(3) 0.04692(19) 0.0452(10) Uani 1 1 d . . . . .
N6 N 0.4606(4) 0.9470(3) 0.07291(18) 0.0449(10) Uani 1 1 d . . . . .
C1 C 0.3447(5) 0.8069(4) 0.3892(2) 0.0465(12) Uani 1 1 d . . . . .
C2 C 0.4254(5) 0.7530(5) 0.4270(3) 0.0517(13) Uani 1 1 d . . . . .
H2 H 0.507622 0.777949 0.443477 0.062 Uiso 1 1 calc R . . . .
C3 C 0.3611(5) 0.6597(5) 0.4343(2) 0.0513(13) Uani 1 1 d . . . . .
H3 H 0.390768 0.608604 0.456551 0.062 Uiso 1 1 calc R . . . .
C4 C 0.2384(5) 0.6539(4) 0.4014(2) 0.0442(12) Uani 1 1 d . . . . .
C5 C 0.1431(5) 0.5692(4) 0.3975(2) 0.0470(12) Uani 1 1 d . . . . .
C6 C 0.0249(5) 0.5666(4) 0.3677(3) 0.0483(13) Uani 1 1 d . . . . .
C7 C -0.0739(5) 0.4793(5) 0.3632(3) 0.0556(14) Uani 1 1 d . . . . .
H7 H -0.068212 0.415344 0.379047 0.067 Uiso 1 1 calc R . . . .
C8 C -0.1758(5) 0.5065(5) 0.3321(3) 0.0531(14) Uani 1 1 d . . . . .
H8 H -0.253153 0.465239 0.322691 0.064 Uiso 1 1 calc R . . . .
C9 C -0.1429(5) 0.6111(4) 0.3160(2) 0.0471(12) Uani 1 1 d . . . . .
C10 C -0.2236(5) 0.6677(4) 0.2846(2) 0.0461(12) Uani 1 1 d . . . . .
C11 C -0.1932(4) 0.7673(4) 0.2665(2) 0.0449(12) Uani 1 1 d . . . . .
C12 C -0.2753(5) 0.8251(5) 0.2334(3) 0.0518(14) Uani 1 1 d . . . . .
H12 H -0.358468 0.802470 0.219081 0.062 Uiso 1 1 calc R . . . .
C13 C -0.2113(5) 0.9181(5) 0.2265(3) 0.0527(14) Uani 1 1 d . . . . .
H13 H -0.242542 0.971821 0.206816 0.063 Uiso 1 1 calc R . . . .
C14 C -0.0865(5) 0.9205(4) 0.2547(2) 0.0466(12) Uani 1 1 d . . . . .
C15 C 0.0088(5) 1.0037(4) 0.2582(2) 0.0462(12) Uani 1 1 d . . . . .
C16 C 0.1291(5) 1.0029(4) 0.2850(3) 0.0489(13) Uani 1 1 d . . . . .
C17 C 0.2297(5) 1.0831(5) 0.2840(3) 0.0594(15) Uani 1 1 d . . . . .
H17 H 0.224905 1.143729 0.265117 0.071 Uiso 1 1 calc R . . . .
C18 C 0.3297(5) 1.0570(5) 0.3141(3) 0.0576(15) Uani 1 1 d . . . . .
H18 H 0.407709 1.095528 0.320217 0.069 Uiso 1 1 calc R . . . .
C19 C 0.2967(5) 0.9571(4) 0.3361(3) 0.0477(13) Uani 1 1 d . . . . .
C20 C 0.3774(5) 0.9043(4) 0.3708(2) 0.0479(13) Uani 1 1 d . . . . .
C21 C 0.1719(5) 0.4727(4) 0.4266(2) 0.0491(13) Uani 1 1 d . . . . .
C22 C 0.2206(7) 0.3911(6) 0.3996(3) 0.0741(19) Uani 1 1 d . . . . .
H22 H 0.240299 0.397262 0.363785 0.089 Uiso 1 1 calc R . . . .
C23 C 0.2407(7) 0.2990(6) 0.4259(4) 0.083(2) Uani 1 1 d . . . . .
H23 H 0.275415 0.245408 0.407457 0.100 Uiso 1 1 calc R . . . .
C24 C 0.2113(6) 0.2854(6) 0.4773(3) 0.0710(19) Uani 1 1 d . . . . .
C25 C 0.1646(7) 0.3677(7) 0.5043(3) 0.082(2) Uani 1 1 d . . . . .
H25 H 0.143838 0.361005 0.539844 0.098 Uiso 1 1 calc R . . . .
C26 C 0.1477(7) 0.4601(6) 0.4799(3) 0.0736(19) Uani 1 1 d . . . . .
H26 H 0.118979 0.515827 0.500261 0.088 Uiso 1 1 calc R . . . .
C27 C 0.2280(7) 0.1810(7) 0.5031(5) 0.115(4) Uani 1 1 d . . . . .
H27A H 0.202681 0.185401 0.539423 0.173 Uiso 1 1 calc R . . . .
H27B H 0.179923 0.118877 0.475405 0.173 Uiso 1 1 calc R . . . .
H27C H 0.311857 0.173236 0.510654 0.173 Uiso 1 1 calc R . . . .
C31 C -0.3552(5) 0.6200(4) 0.2698(2) 0.0449(12) Uani 1 1 d . . . . .
C32 C -0.4200(6) 0.6236(6) 0.3121(3) 0.0691(19) Uani 1 1 d . . . . .
H32 H -0.381162 0.656599 0.350805 0.083 Uiso 1 1 calc R . . . .
C33 C -0.5426(6) 0.5790(6) 0.2986(3) 0.074(2) Uani 1 1 d . . . . .
H33 H -0.584055 0.583435 0.328342 0.089 Uiso 1 1 calc R . . . .
C34 C -0.6028(5) 0.5292(5) 0.2430(3) 0.0617(16) Uani 1 1 d . . . . .
C35 C -0.5396(6) 0.5246(6) 0.2002(3) 0.074(2) Uani 1 1 d . . . . .
H35 H -0.578666 0.490122 0.161796 0.089 Uiso 1 1 calc R . . . .
C36 C -0.4178(6) 0.5708(6) 0.2132(3) 0.0721(19) Uani 1 1 d . . . . .
H36 H -0.377499 0.568522 0.183058 0.087 Uiso 1 1 calc R . . . .
C37 C -0.7344(6) 0.4785(7) 0.2283(4) 0.093(3) Uani 1 1 d . . . . .
H37A H -0.760651 0.447527 0.187018 0.140 Uiso 1 1 calc R . . . .
H37B H -0.745003 0.421990 0.251474 0.140 Uiso 1 1 calc R . . . .
H37C H -0.781538 0.533718 0.237055 0.140 Uiso 1 1 calc R . . . .
C41 C -0.0188(5) 1.1045(4) 0.2327(3) 0.0481(13) Uani 1 1 d . . . . .
C42 C -0.0666(6) 1.1039(5) 0.1738(3) 0.0669(17) Uani 1 1 d . . . . .
H42 H -0.087417 1.037715 0.147611 0.080 Uiso 1 1 calc R . . . .
C43 C -0.0845(7) 1.2010(6) 0.1526(4) 0.080(2) Uani 1 1 d . . . . .
H43 H -0.116679 1.198558 0.112352 0.096 Uiso 1 1 calc R . . . .
C44 C -0.0555(5) 1.2993(5) 0.1897(4) 0.0684(19) Uani 1 1 d . . . . .
C45 C -0.0115(6) 1.3008(5) 0.2484(4) 0.0727(19) Uani 1 1 d . . . . .
H45 H 0.007652 1.367316 0.274251 0.087 Uiso 1 1 calc R . . . .
C46 C 0.0056(6) 1.2045(5) 0.2705(3) 0.0633(16) Uani 1 1 d . . . . .
H46 H 0.033545 1.207270 0.311065 0.076 Uiso 1 1 calc R . . . .
C47 C -0.0721(7) 1.4062(6) 0.1677(5) 0.108(3) Uani 1 1 d . . . . .
H47A H -0.103808 1.391794 0.125499 0.161 Uiso 1 1 calc R . . . .
H47B H -0.127734 1.440253 0.186011 0.161 Uiso 1 1 calc R . . . .
H47C H 0.004613 1.454172 0.177483 0.161 Uiso 1 1 calc R . . . .
C51 C 0.5080(5) 0.9580(4) 0.3884(2) 0.0479(13) Uani 1 1 d . . . . .
C52 C 0.5877(5) 0.9278(6) 0.3564(3) 0.0673(18) Uani 1 1 d . . . . .
H52 H 0.561841 0.869370 0.325044 0.081 Uiso 1 1 calc R . . . .
C53 C 0.7056(6) 0.9821(7) 0.3697(3) 0.078(2) Uani 1 1 d . . . . .
H53 H 0.757817 0.959801 0.347243 0.093 Uiso 1 1 calc R . . . .
C54 C 0.7467(5) 1.0684(6) 0.4156(3) 0.0612(16) Uani 1 1 d . . . . .
C55 C 0.6694(6) 1.0967(6) 0.4487(3) 0.0712(18) Uani 1 1 d . . . . .
H55 H 0.696478 1.152932 0.481155 0.085 Uiso 1 1 calc R . . . .
C56 C 0.5515(6) 1.0431(5) 0.4349(3) 0.0671(17) Uani 1 1 d . . . . .
H56 H 0.499798 1.065162 0.457830 0.080 Uiso 1 1 calc R . . . .
C57 C 0.8744(6) 1.1338(8) 0.4275(4) 0.097(3) Uani 1 1 d . . . . .
H57A H 0.915860 1.102256 0.399945 0.145 Uiso 1 1 calc R . . . .
H57B H 0.869444 1.208399 0.422891 0.145 Uiso 1 1 calc R . . . .
H57C H 0.918150 1.131865 0.467116 0.145 Uiso 1 1 calc R . . . .
C61 C 0.6019(5) 1.2454(4) 0.0266(2) 0.0473(12) Uani 1 1 d . . . . .
C62 C 0.6343(5) 1.3372(5) 0.0737(2) 0.0535(14) Uani 1 1 d . . . . .
H62 H 0.667674 1.408154 0.071629 0.064 Uiso 1 1 calc R . . . .
C63 C 0.6076(5) 1.3019(5) 0.1214(3) 0.0537(14) Uani 1 1 d . . . . .
H63 H 0.617293 1.344225 0.158302 0.064 Uiso 1 1 calc R . . . .
C64 C 0.5610(5) 1.1862(4) 0.1047(2) 0.0465(12) Uani 1 1 d . . . . .
C65 C 0.5259(5) 1.1204(4) 0.1433(2) 0.0470(12) Uani 1 1 d . . . . .
C66 C 0.4806(5) 1.0086(4) 0.1278(2) 0.0446(12) Uani 1 1 d . . . . .
C67 C 0.4461(6) 0.9391(5) 0.1675(2) 0.0559(14) Uani 1 1 d . . . . .
H67 H 0.449830 0.960976 0.207351 0.067 Uiso 1 1 calc R . . . .
C68 C 0.4078(5) 0.8370(5) 0.1367(2) 0.0545(14) Uani 1 1 d . . . . .
H68 H 0.381467 0.775103 0.151416 0.065 Uiso 1 1 calc R . . . .
C69 C 0.4150(5) 0.8412(4) 0.0765(2) 0.0474(12) Uani 1 1 d . . . . .
C70 C 0.3844(5) 0.7523(4) 0.0311(2) 0.0495(13) Uani 1 1 d . . . . .
C71 C 0.5391(5) 1.1753(4) 0.2058(2) 0.0464(12) Uani 1 1 d . . . . .
C72 C 0.4488(5) 1.2271(5) 0.2210(3) 0.0563(14) Uani 1 1 d . . . . .
H72 H 0.377243 1.224874 0.192610 0.068 Uiso 1 1 calc R . . . .
C73 C 0.4632(6) 1.2827(5) 0.2784(3) 0.0608(16) Uani 1 1 d . . . . .
H73 H 0.401680 1.317806 0.287674 0.073 Uiso 1 1 calc R . . . .
C74 C 0.5673(6) 1.2861(5) 0.3211(3) 0.0576(16) Uani 1 1 d . . . . .
C75 C 0.6561(7) 1.2361(5) 0.3060(3) 0.0685(18) Uani 1 1 d . . . . .
H75 H 0.727381 1.238104 0.334562 0.082 Uiso 1 1 calc R . . . .
C76 C 0.6434(6) 1.1819(5) 0.2488(3) 0.0634(16) Uani 1 1 d . . . . .
H76 H 0.706802 1.149617 0.239661 0.076 Uiso 1 1 calc R . . . .
C77 C 0.5808(8) 1.3449(6) 0.3839(3) 0.081(2) Uani 1 1 d . . . . .
H77A H 0.508908 1.375036 0.386050 0.122 Uiso 1 1 calc R . . . .
H77B H 0.592406 1.293734 0.410864 0.122 Uiso 1 1 calc R . . . .
H77C H 0.649495 1.402811 0.394380 0.122 Uiso 1 1 calc R . . . .
C81 C 0.3278(5) 0.6433(5) 0.0419(2) 0.0504(13) Uani 1 1 d . . . . .
C82 C 0.3895(7) 0.5551(5) 0.0415(3) 0.0645(16) Uani 1 1 d . . . . .
H82 H 0.468644 0.564540 0.037368 0.077 Uiso 1 1 calc R . . . .
C83 C 0.3343(8) 0.4530(5) 0.0471(3) 0.078(2) Uani 1 1 d . . . . .
H83 H 0.377594 0.395250 0.046215 0.093 Uiso 1 1 calc R . . . .
C84 C 0.2210(8) 0.4341(6) 0.0539(3) 0.082(2) Uani 1 1 d . . . . .
C85 C 0.1573(7) 0.5239(7) 0.0556(3) 0.087(2) Uani 1 1 d . . . . .
H85 H 0.078945 0.514177 0.060757 0.104 Uiso 1 1 calc R . . . .
C86 C 0.2120(6) 0.6265(6) 0.0494(3) 0.0713(18) Uani 1 1 d . . . . .
H86 H 0.169281 0.684714 0.050349 0.086 Uiso 1 1 calc R . . . .
C87 C 0.1590(10) 0.3226(7) 0.0601(4) 0.123(4) Uani 1 1 d . . . . .
H87A H 0.078631 0.327615 0.064472 0.185 Uiso 1 1 calc R . . . .
H87B H 0.154441 0.270399 0.025484 0.185 Uiso 1 1 calc R . . . .
H87C H 0.204596 0.299325 0.094359 0.185 Uiso 1 1 calc R . . . .
C88 C 0.7078(16) 0.890(2) 0.0453(9) 0.089(6) Uani 0.5 1 d . . . B 1
H88A H 0.661036 0.825629 0.019345 0.134 Uiso 0.5 1 calc GR . . B 1
H88B H 0.688361 0.894423 0.083084 0.134 Uiso 0.5 1 calc GR . . B 1
H88C H 0.792571 0.887580 0.050328 0.134 Uiso 0.5 1 calc GR . . B 1
O1 O 0.6817(19) 0.9796(17) 0.0218(10) 0.081(7) Uani 0.5 1 d . . . B 1
C0AA C 0.1973(10) 0.7414(9) 0.2203(5) 0.084(3) Uani 0.719 1 d . . . A 1
H0AA H 0.199638 0.695616 0.184523 0.126 Uiso 0.719 1 calc GR . . A 1
H0AB H 0.270546 0.743651 0.250023 0.126 Uiso 0.719 1 calc GR . . A 1
H0AC H 0.190233 0.814218 0.212728 0.126 Uiso 0.719 1 calc GR . . A 1
O2 O 0.100(2) 0.6998(17) 0.2398(9) 0.094(9) Uani 0.719 1 d . . . 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'
Br Br -0.2901 2.4595 '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
N1 Rh1 Br1' 90.23(13) . .
N1 Rh1 Br1 89.0(2) . .
N1 Rh1 O2 92.6(6) . .
N2 Rh1 Br1' 89.66(13) . .
N2 Rh1 Br1 91.5(2) . .
N2 Rh1 N1 89.67(17) . .
N2 Rh1 N3 90.43(17) . .
N2 Rh1 O2 89.4(6) . .
N3 Rh1 Br1' 90.79(13) . .
N3 Rh1 Br1 90.0(2) . .
N3 Rh1 N1 178.98(18) . .
N3 Rh1 O2 86.4(6) . .
N4 Rh1 Br1' 91.16(13) . .
N4 Rh1 Br1 87.7(2) . .
N4 Rh1 N1 90.07(17) . .
N4 Rh1 N2 179.14(19) . .
N4 Rh1 N3 89.82(17) . .
N4 Rh1 O2 89.7(6) . .
O2 Rh1 Br1' 177.0(6) . .
N5 Rh2 Br2 88.24(14) . .
N5 Rh2 Br2 91.76(14) 2_675 .
N5 Rh2 N5 180.0 2_675 .
N5 Rh2 N6 90.13(17) 2_675 .
N5 Rh2 N6 89.87(17) . .
N5 Rh2 N6 90.13(17) . 2_675
N5 Rh2 N6 89.87(17) 2_675 2_675
N5 Rh2 O1 86.7(6) . .
N5 Rh2 O1 86.7(6) 2_675 2_675
N5 Rh2 O1 93.3(6) . 2_675
N5 Rh2 O1 93.3(6) 2_675 .
N6 Rh2 Br2 88.16(14) 2_675 .
N6 Rh2 Br2 91.84(14) . .
N6 Rh2 N6 180.0 2_675 .
N6 Rh2 O1 95.0(6) 2_675 2_675
N6 Rh2 O1 95.0(6) . .
N6 Rh2 O1 85.0(6) . 2_675
N6 Rh2 O1 85.0(6) 2_675 .
O1 Rh2 Br2 8.5(5) 2_675 .
O1 Rh2 Br2 171.5(5) . .
O1 Rh2 O1 180.0(3) . 2_675
C1 N1 Rh1 126.1(4) . .
C1 N1 C4 107.4(4) . .
C4 N1 Rh1 126.3(3) . .
C6 N2 Rh1 126.4(3) . .
C6 N2 C9 107.7(4) . .
C9 N2 Rh1 125.9(4) . .
C11 N3 Rh1 126.2(3) . .
C14 N3 Rh1 126.7(3) . .
C14 N3 C11 106.9(4) . .
C16 N4 Rh1 126.5(3) . .
C16 N4 C19 107.5(4) . .
C19 N4 Rh1 125.9(4) . .
C61 N5 Rh2 126.7(3) . .
C64 N5 Rh2 126.5(4) . .
C64 N5 C61 106.8(4) . .
C66 N6 Rh2 126.3(3) . .
C66 N6 C69 107.6(4) . .
C69 N6 Rh2 126.1(3) . .
N1 C1 C2 108.5(5) . .
N1 C1 C20 126.3(5) . .
C20 C1 C2 125.2(5) . .
C3 C2 C1 108.0(5) . .
C2 C3 C4 107.3(5) . .
N1 C4 C3 108.9(4) . .
N1 C4 C5 125.9(5) . .
C5 C4 C3 125.2(5) . .
C4 C5 C21 117.8(5) . .
C6 C5 C4 124.6(5) . .
C6 C5 C21 117.5(5) . .
N2 C6 C5 126.9(5) . .
N2 C6 C7 108.1(5) . .
C5 C6 C7 125.0(5) . .
C8 C7 C6 108.0(5) . .
C7 C8 C9 107.3(5) . .
N2 C9 C8 108.8(5) . .
N2 C9 C10 126.5(5) . .
C10 C9 C8 124.7(5) . .
C9 C10 C11 125.6(5) . .
C9 C10 C31 117.6(5) . .
C11 C10 C31 116.8(5) . .
N3 C11 C10 125.2(5) . .
N3 C11 C12 108.8(4) . .
C10 C11 C12 126.0(5) . .
C13 C12 C11 107.7(5) . .
C12 C13 C14 108.1(5) . .
N3 C14 C13 108.4(4) . .
N3 C14 C15 125.5(5) . .
C15 C14 C13 126.1(5) . .
C14 C15 C16 124.8(5) . .
C14 C15 C41 118.6(5) . .
C16 C15 C41 116.6(5) . .
N4 C16 C15 126.5(5) . .
N4 C16 C17 108.2(5) . .
C15 C16 C17 125.3(5) . .
C18 C17 C16 108.8(5) . .
C17 C18 C19 107.7(5) . .
N4 C19 C18 107.7(5) . .
N4 C19 C20 127.2(5) . .
C20 C19 C18 125.2(5) . .
C1 C20 C19 124.2(5) . .
C1 C20 C51 119.2(5) . .
C19 C20 C51 116.6(5) . .
C22 C21 C5 120.9(5) . .
C26 C21 C5 122.0(6) . .
C26 C21 C22 117.1(6) . .
C21 C22 C23 120.1(7) . .
C24 C23 C22 122.1(7) . .
C23 C24 C25 117.4(6) . .
C23 C24 C27 120.7(8) . .
C25 C24 C27 121.9(8) . .
C24 C25 C26 121.2(7) . .
C21 C26 C25 122.1(7) . .
C32 C31 C10 121.3(5) . .
C32 C31 C36 116.6(5) . .
C36 C31 C10 122.1(5) . .
C31 C32 C33 121.5(6) . .
C34 C33 C32 121.4(6) . .
C33 C34 C35 118.0(6) . .
C33 C34 C37 121.7(7) . .
C35 C34 C37 120.3(6) . .
C34 C35 C36 120.9(6) . .
C31 C36 C35 121.6(6) . .
C42 C41 C15 123.8(5) . .
C42 C41 C46 117.4(6) . .
C46 C41 C15 118.8(5) . .
C41 C42 C43 121.0(6) . .
C44 C43 C42 121.1(7) . .
C43 C44 C47 122.1(8) . .
C45 C44 C43 118.6(6) . .
C45 C44 C47 119.3(7) . .
C44 C45 C46 121.1(7) . .
C41 C46 C45 120.7(6) . .
C52 C51 C20 121.1(5) . .
C52 C51 C56 117.0(5) . .
C56 C51 C20 121.8(5) . .
C51 C52 C53 121.3(6) . .
C54 C53 C52 120.9(6) . .
C53 C54 C57 120.9(6) . .
C55 C54 C53 118.1(6) . .
C55 C54 C57 121.0(7) . .
C54 C55 C56 120.8(6) . .
C51 C56 C55 121.8(6) . .
N5 C61 C62 109.3(5) . .
N5 C61 C70 125.4(5) . 2_675
C70 C61 C62 125.2(5) 2_675 .
C63 C62 C61 107.2(5) . .
C62 C63 C64 107.3(5) . .
N5 C64 C63 109.4(5) . .
N5 C64 C65 126.8(5) . .
C65 C64 C63 123.8(5) . .
C64 C65 C71 116.8(5) . .
C66 C65 C64 124.5(5) . .
C66 C65 C71 118.7(5) . .
N6 C66 C65 126.1(5) . .
N6 C66 C67 108.8(4) . .
C65 C66 C67 125.1(5) . .
C68 C67 C66 107.8(5) . .
C67 C68 C69 107.2(5) . .
N6 C69 C68 108.6(5) . .
N6 C69 C70 126.4(5) . .
C70 C69 C68 125.0(5) . .
C61 C70 C81 115.5(5) 2_675 .
C69 C70 C61 125.3(5) . 2_675
C69 C70 C81 119.2(5) . .
C72 C71 C65 120.9(5) . .
C76 C71 C65 121.6(5) . .
C76 C71 C72 117.4(5) . .
C71 C72 C73 121.0(6) . .
C74 C73 C72 120.5(6) . .
C73 C74 C77 120.0(6) . .
C75 C74 C73 118.4(6) . .
C75 C74 C77 121.5(7) . .
C74 C75 C76 121.5(6) . .
C71 C76 C75 121.1(6) . .
C82 C81 C70 120.6(5) . .
C86 C81 C70 121.4(6) . .
C86 C81 C82 117.9(6) . .
C83 C82 C81 120.6(7) . .
C84 C83 C82 122.7(7) . .
C83 C84 C85 117.4(7) . .
C83 C84 C87 123.5(8) . .
C85 C84 C87 119.1(8) . .
C86 C85 C84 120.1(7) . .
C81 C86 C85 121.2(7) . .
C88 O1 Rh2 117.7(17) . .
C0AA O2 Rh1 117.5(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 Br1' 2.3619(9) .
Rh1 Br1 2.300(7) .
Rh1 N1 2.041(4) .
Rh1 N2 2.032(4) .
Rh1 N3 2.036(4) .
Rh1 N4 2.016(4) .
Rh1 O2 2.27(2) .
Rh2 Br2 2.468(3) .
Rh2 N5 2.031(4) .
Rh2 N5 2.031(4) 2_675
Rh2 N6 2.040(4) 2_675
Rh2 N6 2.040(4) .
Rh2 O1 2.093(19) .
Rh2 O1 2.093(19) 2_675
N1 C1 1.376(6) .
N1 C4 1.376(6) .
N2 C6 1.371(7) .
N2 C9 1.374(6) .
N3 C11 1.386(6) .
N3 C14 1.375(7) .
N4 C16 1.370(7) .
N4 C19 1.378(6) .
N5 C61 1.378(7) .
N5 C64 1.353(6) .
N6 C66 1.367(6) .
N6 C69 1.377(7) .
C1 C2 1.435(8) .
C1 C20 1.378(7) .
C2 C3 1.348(8) .
C3 C4 1.435(7) .
C4 C5 1.396(7) .
C5 C6 1.374(8) .
C5 C21 1.504(7) .
C6 C7 1.441(7) .
C7 C8 1.345(8) .
C8 C9 1.435(7) .
C9 C10 1.383(8) .
C10 C11 1.395(7) .
C10 C31 1.494(7) .
C11 C12 1.421(8) .
C12 C13 1.340(8) .
C13 C14 1.433(7) .
C14 C15 1.386(7) .
C15 C16 1.387(8) .
C15 C41 1.505(7) .
C16 C17 1.433(7) .
C17 C18 1.313(8) .
C18 C19 1.451(7) .
C19 C20 1.389(8) .
C20 C51 1.501(7) .
C21 C22 1.376(8) .
C21 C26 1.368(8) .
C22 C23 1.400(9) .
C23 C24 1.353(10) .
C24 C25 1.369(10) .
C24 C27 1.527(9) .
C25 C26 1.373(10) .
C31 C32 1.371(8) .
C31 C36 1.378(8) .
C32 C33 1.392(8) .
C33 C34 1.356(9) .
C34 C35 1.368(9) .
C34 C37 1.502(8) .
C35 C36 1.390(9) .
C41 C42 1.370(8) .
C41 C46 1.388(8) .
C42 C43 1.396(9) .
C43 C44 1.363(10) .
C44 C45 1.355(10) .
C44 C47 1.517(9) .
C45 C46 1.395(9) .
C51 C52 1.367(8) .
C51 C56 1.371(8) .
C52 C53 1.379(8) .
C53 C54 1.369(9) .
C54 C55 1.357(9) .
C54 C57 1.528(8) .
C55 C56 1.376(8) .
C61 C62 1.428(7) .
C61 C70 1.405(7) 2_675
C62 C63 1.342(8) .
C63 C64 1.442(7) .
C64 C65 1.394(7) .
C65 C66 1.392(7) .
C65 C71 1.501(7) .
C66 C67 1.441(8) .
C67 C68 1.344(8) .
C68 C69 1.446(7) .
C69 C70 1.381(7) .
C70 C81 1.508(7) .
C71 C72 1.379(8) .
C71 C76 1.370(8) .
C72 C73 1.397(8) .
C73 C74 1.369(9) .
C74 C75 1.352(9) .
C74 C77 1.525(8) .
C75 C76 1.389(8) .
C81 C82 1.387(9) .
C81 C86 1.374(9) .
C82 C83 1.383(9) .
C83 C84 1.340(11) .
C84 C85 1.419(11) .
C84 C87 1.519(10) .
C85 C86 1.391(9) .
C88 O1 1.35(2) .
C0AA O2 1.37(2) .
