#------------------------------------------------------------------------------
#$Date: 2017-09-05 05:39:27 +0300 (Tue, 05 Sep 2017) $
#$Revision: 200164 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/41/7044104.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_7044104
loop_
_publ_author_name
'CANAC, Yves'
'Lugan, Noël'
'Benaissa, Idir'
'Taakili, Rachid'
_publ_section_title
;
 A Convenient Access to N-Phosphonio-Substituted NHC Metal Complexes [M =
 Ag(I), Rh(I), Pd(II)]
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02759A
_journal_year                    2017
_chemical_formula_moiety         '2(C41 H46 Br N2 P Rh), C4 H10 O, 2(Br)'
_chemical_formula_sum            'C86 H102 Br4 N4 O P2 Rh2'
_chemical_formula_weight         1795.08
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-12-01T19:13:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-06-26 deposited with the CCDC.
2017-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 129.8210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.5534(8)
_cell_length_b                   10.8950(3)
_cell_length_c                   26.8665(11)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.29
_cell_measurement_theta_min      1.80
_cell_measurement_wavelength     0.71073
_cell_volume                     7993.0(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec I\mS Microsource '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0103
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            116957
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.292
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.500
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'SADABS, Sheldrick, Bruker, 2000'
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3656.0
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         8173
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.91
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0282P)²+20.2649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.05
_reflns_Friedel_coverage         0
_reflns_number_gt                7764
_reflns_number_total             8173
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02759a2.cif
_cod_data_source_block           5Br
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7044104
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C60A C 0.95046(19) 0.9542(4) 0.7102(3) 0.0344(10) Uani 0.5 1 d . . P A 1
H60A H 0.9544 1.0368 0.7264 0.041 Uiso 0.5 1 calc R U P A 1
H60B H 0.9358 0.9587 0.6649 0.041 Uiso 0.5 1 calc R U P A 1
C61 C 0.92009(9) 0.8799(2) 0.71814(12) 0.0406(5) Uani 1 1 d . . . A 1
H61A H 0.9118 0.8038 0.6952 0.061 Uiso 0.5 1 calc R U P A 1
H61B H 0.8906 0.9239 0.7011 0.061 Uiso 0.5 1 calc R U P A 1
H61C H 0.938 0.8634 0.7633 0.061 Uiso 0.5 1 calc R U P A 1
O1 O 1 0.88782(18) 0.75 0.0335(5) Uani 1 2 d S T P A 1
C60B C 0.9679(2) 0.9579(4) 0.7497(3) 0.0413(11) Uani 0.5 1 d . . P B 2
H60C H 0.9601 1.0327 0.7252 0.05 Uiso 0.5 1 calc R U P B 2
H60D H 0.9823 0.9802 0.7937 0.05 Uiso 0.5 1 calc R U P B 2
H61D H 0.9259 0.821 0.7484 0.048 Uiso 0.5 1 calc R U P B 2
H61E H 0.9116 0.8389 0.6802 0.048 Uiso 0.5 1 calc R U P B 2
H61F H 0.8939 0.9338 0.7053 0.048 Uiso 0.5 1 calc R U P B 2
C1 C 0.14597(5) 1.02454(14) 0.52594(7) 0.0124(3) Uani 1 1 d . . . . .
C2 C 0.13890(6) 1.19294(15) 0.47072(8) 0.0170(3) Uani 1 1 d . . . . .
H2 H 0.1311 1.2719 0.4537 0.02 Uiso 1 1 calc R U . . .
C3 C 0.16107(6) 1.10554(15) 0.46246(8) 0.0164(3) Uani 1 1 d . . . . .
H3 H 0.1716 1.1122 0.4386 0.02 Uiso 1 1 calc R U . . .
C4 C 0.18624(6) 0.88697(14) 0.49784(8) 0.0138(3) Uani 1 1 d . . . . .
H4A H 0.1927 0.8355 0.5321 0.017 Uiso 1 1 calc R U . . .
H4B H 0.2171 0.9021 0.5072 0.017 Uiso 1 1 calc R U . . .
C5 C 0.15148(6) 0.82052(14) 0.43316(8) 0.0140(3) Uani 1 1 d . . . . .
H5A H 0.1423 0.8746 0.3983 0.017 Uiso 1 1 calc R U . . .
H5B H 0.122 0.7971 0.4258 0.017 Uiso 1 1 calc R U . . .
C6 C 0.17706(6) 0.70539(14) 0.43410(8) 0.0142(3) Uani 1 1 d . . . . .
H6A H 0.1926 0.6616 0.4745 0.017 Uiso 1 1 calc R U . . .
H6B H 0.2025 0.7304 0.4326 0.017 Uiso 1 1 calc R U . . .
C11 C 0.10854(6) 1.21322(14) 0.53194(8) 0.0137(3) Uani 1 1 d . . . . .
C12 C 0.05937(6) 1.19721(15) 0.50318(8) 0.0174(3) Uani 1 1 d . . . . .
C13 C 0.04030(6) 1.27180(16) 0.52444(9) 0.0210(4) Uani 1 1 d . . . . .
H13 H 0.0078 1.2616 0.5064 0.025 Uiso 1 1 calc R U . . .
C14 C 0.06834(7) 1.36080(16) 0.57174(9) 0.0212(4) Uani 1 1 d . . . . .
C15 C 0.11697(7) 1.37423(15) 0.59907(8) 0.0190(3) Uani 1 1 d . . . . .
H15 H 0.1361 1.433 0.6312 0.023 Uiso 1 1 calc R U . . .
C16 C 0.13783(6) 1.30197(15) 0.57966(8) 0.0162(3) Uani 1 1 d . . . . .
C17 C 0.02678(7) 1.10732(17) 0.44896(10) 0.0258(4) Uani 1 1 d . . . . .
H17A H 0.0336 1.1097 0.4197 0.039 Uiso 1 1 calc R U . . .
H17B H -0.0069 1.1288 0.426 0.039 Uiso 1 1 calc R U . . .
H17C H 0.0328 1.0261 0.4665 0.039 Uiso 1 1 calc R U . . .
C18 C 0.04598(8) 1.4442(2) 0.59145(11) 0.0326(5) Uani 1 1 d . . . . .
H18A H 0.0391 1.5227 0.5709 0.049 Uiso 1 1 calc R U . . .
H18B H 0.0685 1.4545 0.6377 0.049 Uiso 1 1 calc R U . . .
H18C H 0.0161 1.4085 0.5783 0.049 Uiso 1 1 calc R U . . .
C19 C 0.19001(6) 1.32339(17) 0.60833(9) 0.0217(4) Uani 1 1 d . . . . .
H19A H 0.1906 1.3751 0.5799 0.032 Uiso 1 1 calc R U . . .
H19B H 0.2052 1.2462 0.6136 0.032 Uiso 1 1 calc R U . . .
H19C H 0.2075 1.3625 0.6498 0.032 Uiso 1 1 calc R U . . .
C21 C 0.09984(6) 0.68986(15) 0.29368(8) 0.0149(3) Uani 1 1 d . . . . .
C22 C 0.12475(7) 0.76877(18) 0.28298(9) 0.0260(4) Uani 1 1 d . . . . .
H22 H 0.1583 0.781 0.315 0.031 Uiso 1 1 calc R U . . .
C23 C 0.09899(8) 0.8289(2) 0.22407(10) 0.0358(5) Uani 1 1 d . . . . .
H23 H 0.1155 0.8809 0.2164 0.043 Uiso 1 1 calc R U . . .
C24 C 0.04900(7) 0.81283(18) 0.17640(9) 0.0283(4) Uani 1 1 d . . . . .
H24 H 0.0322 0.8531 0.1369 0.034 Uiso 1 1 calc R U . . .
C25 C 0.02426(7) 0.73666(18) 0.18787(9) 0.0247(4) Uani 1 1 d . . . . .
H25 H -0.0095 0.7272 0.1564 0.03 Uiso 1 1 calc R U . . .
C26 C 0.04970(6) 0.67432(17) 0.24624(8) 0.0205(3) Uani 1 1 d . . . . .
H26 H 0.0331 0.6219 0.2536 0.025 Uiso 1 1 calc R U . . .
C31 C 0.16657(6) 0.48504(15) 0.36041(8) 0.0142(3) Uani 1 1 d . . . . .
C32 C 0.15384(6) 0.46034(16) 0.30040(8) 0.0195(3) Uani 1 1 d . . . . .
H32 H 0.134 0.5146 0.266 0.023 Uiso 1 1 calc R U . . .
C33 C 0.17100(7) 0.35404(17) 0.29229(9) 0.0229(4) Uani 1 1 d . . . . .
H33 H 0.1628 0.3373 0.2524 0.028 Uiso 1 1 calc R U . . .
C34 C 0.20021(6) 0.27327(16) 0.34327(9) 0.0207(3) Uani 1 1 d . . . . .
H34 H 0.2103 0.2004 0.3371 0.025 Uiso 1 1 calc R U . . .
C35 C 0.21454(6) 0.30037(16) 0.40374(9) 0.0197(3) Uani 1 1 d . . . . .
H35 H 0.2354 0.2473 0.4383 0.024 Uiso 1 1 calc R U . . .
C36 C 0.19792(6) 0.40628(15) 0.41281(8) 0.0176(3) Uani 1 1 d . . . . .
H36 H 0.2075 0.4246 0.4533 0.021 Uiso 1 1 calc R U . . .
C41 C 0.09690(6) 0.52468(15) 0.37831(8) 0.0142(3) Uani 1 1 d . . . . .
C42 C 0.06503(6) 0.43471(16) 0.33299(8) 0.0178(3) Uani 1 1 d . . . . .
H42 H 0.0647 0.4166 0.2989 0.021 Uiso 1 1 calc R U . . .
C43 C 0.03395(6) 0.37250(16) 0.33862(9) 0.0207(3) Uani 1 1 d . . . . .
H43 H 0.0127 0.313 0.3084 0.025 Uiso 1 1 calc R U . . .
C44 C 0.03481(6) 0.39972(16) 0.38977(9) 0.0202(3) Uani 1 1 d . . . . .
H44 H 0.0131 0.3605 0.3928 0.024 Uiso 1 1 calc R U . . .
C45 C 0.06766(6) 0.48480(16) 0.43628(8) 0.0199(3) Uani 1 1 d . . . . .
H45 H 0.0688 0.5001 0.4712 0.024 Uiso 1 1 calc R U . . .
C46 C 0.09898(6) 0.54750(15) 0.43104(8) 0.0173(3) Uani 1 1 d . . . . .
H46 H 0.1212 0.6043 0.4625 0.021 Uiso 1 1 calc R U . . .
C51 C 0.16263(6) 0.73794(15) 0.64293(8) 0.0189(3) Uani 1 1 d D . . . .
C52 C 0.21693(7) 0.73048(17) 0.69959(9) 0.0255(4) Uani 1 1 d . . . . .
H52A H 0.228 0.6469 0.7036 0.031 Uiso 1 1 calc R U . . .
H52B H 0.2227 0.7507 0.7391 0.031 Uiso 1 1 calc R U . . .
C53 C 0.24695(6) 0.81747(18) 0.69210(9) 0.0242(4) Uani 1 1 d . . . . .
H53A H 0.2774 0.8368 0.7347 0.029 Uiso 1 1 calc R U . . .
H53B H 0.255 0.7758 0.6681 0.029 Uiso 1 1 calc R U . . .
C54 C 0.22052(6) 0.93584(16) 0.65763(8) 0.0178(3) Uani 1 1 d D . . . .
C55 C 0.19283(6) 1.00687(16) 0.66748(8) 0.0166(3) Uani 1 1 d D . . . .
C56 C 0.18650(6) 0.97820(17) 0.71720(8) 0.0203(3) Uani 1 1 d . . . . .
H56A H 0.1859 1.0542 0.7354 0.024 Uiso 1 1 calc R U . . .
H56B H 0.2142 0.9302 0.7522 0.024 Uiso 1 1 calc R U . . .
C57 C 0.13907(7) 0.90685(16) 0.68644(9) 0.0205(3) Uani 1 1 d . . . . .
H57A H 0.1411 0.8675 0.7204 0.025 Uiso 1 1 calc R U . . .
H57B H 0.1119 0.9641 0.6643 0.025 Uiso 1 1 calc R U . . .
C58 C 0.12913(6) 0.81091(15) 0.63907(8) 0.0176(3) Uani 1 1 d D . . . .
N1 N 0.12973(5) 1.14279(12) 0.50966(6) 0.0134(3) Uani 1 1 d . . . . .
N2 N 0.16521(5) 1.00360(12) 0.49644(6) 0.0127(3) Uani 1 1 d . . . . .
P1 P 0.13563(2) 0.60408(4) 0.36776(2) 0.01200(8) Uani 1 1 d . . . . .
Br1 Br 0.07304(2) 0.79558(2) 0.48394(2) 0.01925(5) Uani 1 1 d . . . . .
Br2 Br 0.23709(2) 0.95426(2) 0.41158(2) 0.02041(5) Uani 1 1 d . . . . .
Rh1 Rh 0.14552(2) 0.90066(2) 0.58190(2) 0.01077(4) Uani 1 1 d . . . . .
H51 H 0.1496(8) 0.6747(17) 0.6115(9) 0.04 Uiso 1 1 d D U . . .
H55 H 0.1881(9) 1.0904(11) 0.6550(12) 0.04 Uiso 1 1 d D U . . .
H54 H 0.2334(8) 0.977(2) 0.6402(11) 0.04 Uiso 1 1 d D U . . .
H58 H 0.0956(4) 0.788(2) 0.6075(9) 0.04 Uiso 1 1 d D 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 0 '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'
P P 0.1023 0.0942 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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_3
C61 C60A O1 105.2(3) .
C61 C60A H60A 110.7 .
O1 C60A H60A 110.7 .
C61 C60A H60B 110.7 .
O1 C60A H60B 110.7 .
H60A C60A H60B 108.8 .
C60A C61 H61A 109.5 .
C60A C61 H61B 109.5 .
H61A C61 H61B 109.5 .
C60A C61 H61C 109.5 .
H61A C61 H61C 109.5 .
H61B C61 H61C 109.5 .
C60A O1 C60A 123.8(4) 2_756
H60C C60B H60D 108.4 .
N2 C1 N1 103.86(13) .
N2 C1 Rh1 124.56(11) .
N1 C1 Rh1 131.57(11) .
C3 C2 N1 106.92(14) .
C3 C2 H2 126.5 .
N1 C2 H2 126.5 .
C2 C3 N2 106.60(14) .
C2 C3 H3 126.7 .
N2 C3 H3 126.7 .
N2 C4 C5 110.84(12) .
N2 C4 H4A 109.5 .
C5 C4 H4A 109.5 .
N2 C4 H4B 109.5 .
C5 C4 H4B 109.5 .
H4A C4 H4B 108.1 .
C4 C5 C6 109.23(12) .
C4 C5 H5A 109.8 .
C6 C5 H5A 109.8 .
C4 C5 H5B 109.8 .
C6 C5 H5B 109.8 .
H5A C5 H5B 108.3 .
C5 C6 P1 112.67(11) .
C5 C6 H6A 109.1 .
P1 C6 H6A 109.1 .
C5 C6 H6B 109.1 .
P1 C6 H6B 109.1 .
H6A C6 H6B 107.8 .
C16 C11 C12 121.80(15) .
C16 C11 N1 117.84(14) .
C12 C11 N1 120.23(14) .
C13 C12 C11 117.72(16) .
C13 C12 C17 120.10(15) .
C11 C12 C17 122.12(15) .
C14 C13 C12 122.01(16) .
C14 C13 H13 119 .
C12 C13 H13 119 .
C15 C14 C13 118.64(15) .
C15 C14 C18 120.58(18) .
C13 C14 C18 120.75(17) .
C14 C15 C16 121.65(16) .
C14 C15 H15 119.2 .
C16 C15 H15 119.2 .
C15 C16 C11 118.17(15) .
C15 C16 C19 119.95(16) .
C11 C16 C19 121.85(15) .
C12 C17 H17A 109.5 .
C12 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C12 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C14 C18 H18A 109.5 .
C14 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C14 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C16 C19 H19A 109.5 .
C16 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C16 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C26 C21 C22 120.00(15) .
C26 C21 P1 122.56(13) .
C22 C21 P1 117.32(13) .
C23 C22 C21 119.11(17) .
C23 C22 H22 120.4 .
C21 C22 H22 120.4 .
C24 C23 C22 121.02(18) .
C24 C23 H23 119.5 .
C22 C23 H23 119.5 .
C25 C24 C23 119.62(17) .
C25 C24 H24 120.2 .
C23 C24 H24 120.2 .
C24 C25 C26 119.98(17) .
C24 C25 H25 120 .
C26 C25 H25 120 .
C21 C26 C25 120.24(16) .
C21 C26 H26 119.9 .
C25 C26 H26 119.9 .
C32 C31 C36 120.38(15) .
C32 C31 P1 119.99(13) .
C36 C31 P1 118.93(12) .
C33 C32 C31 119.50(16) .
C33 C32 H32 120.2 .
C31 C32 H32 120.2 .
C34 C33 C32 120.15(16) .
C34 C33 H33 119.9 .
C32 C33 H33 119.9 .
C33 C34 C35 120.31(16) .
C33 C34 H34 119.8 .
C35 C34 H34 119.8 .
C36 C35 C34 120.28(16) .
C36 C35 H35 119.9 .
C34 C35 H35 119.9 .
C35 C36 C31 119.26(15) .
C35 C36 H36 120.4 .
C31 C36 H36 120.4 .
C46 C41 C42 119.72(15) .
C46 C41 P1 121.87(13) .
C42 C41 P1 118.38(12) .
C43 C42 C41 120.37(16) .
C43 C42 H42 119.8 .
C41 C42 H42 119.8 .
C42 C43 C44 119.40(16) .
C42 C43 H43 120.3 .
C44 C43 H43 120.3 .
C45 C44 C43 120.54(16) .
C45 C44 H44 119.7 .
C43 C44 H44 119.7 .
C44 C45 C46 120.39(16) .
C44 C45 H45 119.8 .
C46 C45 H45 119.8 .
C45 C46 C41 119.46(16) .
C45 C46 H46 120.3 .
C41 C46 H46 120.3 .
C58 C51 C52 126.21(16) .
C58 C51 Rh1 70.68(9) .
C52 C51 Rh1 110.85(11) .
C58 C51 H51 116.5(15) .
C52 C51 H51 115.9(15) .
Rh1 C51 H51 100.1(15) .
C51 C52 C53 112.45(14) .
C51 C52 H52A 109.1 .
C53 C52 H52A 109.1 .
C51 C52 H52B 109.1 .
C53 C52 H52B 109.1 .
H52A C52 H52B 107.8 .
C54 C53 C52 113.29(14) .
C54 C53 H53A 108.9 .
C52 C53 H53A 108.9 .
C54 C53 H53B 108.9 .
C52 C53 H53B 108.9 .
H53A C53 H53B 107.7 .
C55 C54 C53 126.14(15) .
C55 C54 Rh1 71.10(9) .
C53 C54 Rh1 109.97(12) .
C55 C54 H54 116.8(15) .
C53 C54 H54 113.4(15) .
Rh1 C54 H54 108.7(15) .
C54 C55 C56 124.60(15) .
C54 C55 Rh1 70.13(9) .
C56 C55 Rh1 112.26(11) .
C54 C55 H55 116.8(15) .
C56 C55 H55 114.5(15) .
Rh1 C55 H55 107.6(15) .
C55 C56 C57 111.17(14) .
C55 C56 H56A 109.4 .
C57 C56 H56A 109.4 .
C55 C56 H56B 109.4 .
C57 C56 H56B 109.4 .
H56A C56 H56B 108 .
C58 C57 C56 112.98(14) .
C58 C57 H57A 109 .
C56 C57 H57A 109 .
C58 C57 H57B 109 .
C56 C57 H57B 109 .
H57A C57 H57B 107.8 .
C51 C58 C57 127.82(16) .
C51 C58 Rh1 72.87(10) .
C57 C58 Rh1 105.02(11) .
C51 C58 H58 116.4(15) .
C57 C58 H58 114.6(15) .
Rh1 C58 H58 103.5(15) .
C1 N1 C2 110.92(13) .
C1 N1 C11 126.44(13) .
C2 N1 C11 122.53(13) .
C1 N2 C3 111.70(13) .
C1 N2 C4 124.85(13) .
C3 N2 C4 123.41(13) .
C6 P1 C31 112.61(7) .
C6 P1 C21 109.32(8) .
C31 P1 C21 107.74(7) .
C6 P1 C41 111.42(8) .
C31 P1 C41 104.81(7) .
C21 P1 C41 110.84(8) .
C1 Rh1 C54 89.36(6) .
C1 Rh1 C55 93.63(6) .
C54 Rh1 C55 38.77(7) .
C1 Rh1 C58 161.53(6) .
C54 Rh1 C58 98.31(6) .
C55 Rh1 C58 82.30(6) .
C1 Rh1 C51 161.97(6) .
C54 Rh1 C51 81.58(7) .
C55 Rh1 C51 89.03(6) .
C58 Rh1 C51 36.45(6) .
C1 Rh1 Br1 90.94(4) .
C54 Rh1 Br1 156.51(5) .
C55 Rh1 Br1 164.26(5) .
C58 Rh1 Br1 88.62(5) .
C51 Rh1 Br1 91.27(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C60A C61 1.470(5) .
C60A O1 1.535(5) .
C60A H60A 0.97 .
C60A H60B 0.97 .
C61 H61A 0.96 .
C61 H61B 0.96 .
C61 H61C 0.96 .
O1 C60A 1.535(5) 2_756
C60B H60C 0.97 .
C60B H60D 0.97 .
C1 N2 1.357(2) .
C1 N1 1.364(2) .
C1 Rh1 2.0280(16) .
C2 C3 1.342(2) .
C2 N1 1.391(2) .
C2 H2 0.93 .
C3 N2 1.384(2) .
C3 H3 0.93 .
C4 N2 1.4626(19) .
C4 C5 1.523(2) .
C4 H4A 0.97 .
C4 H4B 0.97 .
C5 C6 1.540(2) .
C5 H5A 0.97 .
C5 H5B 0.97 .
C6 P1 1.7894(16) .
C6 H6A 0.97 .
C6 H6B 0.97 .
C11 C16 1.398(2) .
C11 C12 1.398(2) .
C11 N1 1.4465(19) .
C12 C13 1.394(2) .
C12 C17 1.504(2) .
C13 C14 1.388(3) .
C13 H13 0.93 .
C14 C15 1.387(3) .
C14 C18 1.509(2) .
C15 C16 1.392(2) .
C15 H15 0.93 .
C16 C19 1.503(2) .
C17 H17A 0.96 .
C17 H17B 0.96 .
C17 H17C 0.96 .
C18 H18A 0.96 .
C18 H18B 0.96 .
C18 H18C 0.96 .
C19 H19A 0.96 .
C19 H19B 0.96 .
C19 H19C 0.96 .
C21 C26 1.386(2) .
C21 C22 1.390(2) .
C21 P1 1.7917(16) .
C22 C23 1.384(3) .
C22 H22 0.93 .
C23 C24 1.384(3) .
C23 H23 0.93 .
C24 C25 1.380(3) .
C24 H24 0.93 .
C25 C26 1.386(2) .
C25 H25 0.93 .
C26 H26 0.93 .
C31 C32 1.394(2) .
C31 C36 1.397(2) .
C31 P1 1.7915(16) .
C32 C33 1.390(2) .
C32 H32 0.93 .
C33 C34 1.381(3) .
C33 H33 0.93 .
C34 C35 1.388(2) .
C34 H34 0.93 .
C35 C36 1.387(2) .
C35 H35 0.93 .
C36 H36 0.93 .
C41 C46 1.393(2) .
C41 C42 1.400(2) .
C41 P1 1.7957(16) .
C42 C43 1.385(2) .
C42 H42 0.93 .
C43 C44 1.387(3) .
C43 H43 0.93 .
C44 C45 1.384(3) .
C44 H44 0.93 .
C45 C46 1.388(2) .
C45 H45 0.93 .
C46 H46 0.93 .
C51 C58 1.380(2) .
C51 C52 1.512(3) .
C51 Rh1 2.2190(16) .
C51 H51 0.949(10) .
C52 C53 1.534(3) .
C52 H52A 0.97 .
C52 H52B 0.97 .
C53 C54 1.513(2) .
C53 H53A 0.97 .
C53 H53B 0.97 .
C54 C55 1.404(2) .
C54 Rh1 2.1091(16) .
C54 H54 0.950(10) .
C55 C56 1.522(2) .
C55 Rh1 2.1216(16) .
C55 H55 0.947(10) .
C56 C57 1.532(2) .
C56 H56A 0.97 .
C56 H56B 0.97 .
C57 C58 1.504(2) .
C57 H57A 0.97 .
C57 H57B 0.97 .
C58 Rh1 2.1912(16) .
C58 H58 0.951(10) .
Br1 Rh1 2.4884(2) .
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_4
C61 C60A O1 C60A -142.3(4) 2_756
N1 C2 C3 N2 -0.09(19) .
N2 C4 C5 C6 174.06(13) .
C4 C5 C6 P1 167.74(11) .
C16 C11 C12 C13 -1.1(2) .
N1 C11 C12 C13 -176.91(14) .
C16 C11 C12 C17 176.16(16) .
N1 C11 C12 C17 0.3(2) .
C11 C12 C13 C14 1.0(3) .
C17 C12 C13 C14 -176.25(16) .
C12 C13 C14 C15 -0.9(3) .
C12 C13 C14 C18 177.05(17) .
C13 C14 C15 C16 0.8(3) .
C18 C14 C15 C16 -177.17(16) .
C14 C15 C16 C11 -0.8(2) .
C14 C15 C16 C19 177.19(16) .
C12 C11 C16 C15 1.0(2) .
N1 C11 C16 C15 176.90(14) .
C12 C11 C16 C19 -177.00(15) .
N1 C11 C16 C19 -1.1(2) .
C26 C21 C22 C23 -1.4(3) .
P1 C21 C22 C23 174.63(17) .
C21 C22 C23 C24 0.9(3) .
C22 C23 C24 C25 0.6(4) .
C23 C24 C25 C26 -1.7(3) .
C22 C21 C26 C25 0.4(3) .
P1 C21 C26 C25 -175.43(14) .
C24 C25 C26 C21 1.2(3) .
C36 C31 C32 C33 2.6(3) .
P1 C31 C32 C33 -167.76(14) .
C31 C32 C33 C34 0.4(3) .
C32 C33 C34 C35 -3.0(3) .
C33 C34 C35 C36 2.8(3) .
C34 C35 C36 C31 0.1(3) .
C32 C31 C36 C35 -2.8(2) .
P1 C31 C36 C35 167.63(13) .
C46 C41 C42 C43 3.1(2) .
P1 C41 C42 C43 -178.99(13) .
C41 C42 C43 C44 -0.3(3) .
C42 C43 C44 C45 -2.5(3) .
C43 C44 C45 C46 2.4(3) .
C44 C45 C46 C41 0.4(2) .
C42 C41 C46 C45 -3.1(2) .
P1 C41 C46 C45 179.02(12) .
C58 C51 C52 C53 -93.7(2) .
Rh1 C51 C52 C53 -12.92(19) .
C51 C52 C53 C54 33.9(2) .
C52 C53 C54 C55 42.4(2) .
C52 C53 C54 Rh1 -38.35(18) .
C53 C54 C55 C56 2.5(3) .
Rh1 C54 C55 C56 103.89(16) .
C53 C54 C55 Rh1 -101.36(17) .
C54 C55 C56 C57 -95.68(19) .
Rh1 C55 C56 C57 -15.11(18) .
C55 C56 C57 C58 40.4(2) .
C52 C51 C58 C57 6.2(3) .
Rh1 C51 C58 C57 -95.97(17) .
C52 C51 C58 Rh1 102.16(17) .
C56 C57 C58 C51 36.2(2) .
C56 C57 C58 Rh1 -43.53(16) .
N2 C1 N1 C2 0.11(17) .
Rh1 C1 N1 C2 178.68(12) .
N2 C1 N1 C11 -176.11(14) .
Rh1 C1 N1 C11 2.5(2) .
C3 C2 N1 C1 -0.01(19) .
C3 C2 N1 C11 176.38(14) .
C16 C11 N1 C1 103.68(18) .
C12 C11 N1 C1 -80.3(2) .
C16 C11 N1 C2 -72.1(2) .
C12 C11 N1 C2 103.88(18) .
N1 C1 N2 C3 -0.17(17) .
Rh1 C1 N2 C3 -178.87(11) .
N1 C1 N2 C4 -178.06(13) .
Rh1 C1 N2 C4 3.2(2) .
C2 C3 N2 C1 0.16(19) .
C2 C3 N2 C4 178.09(14) .
C5 C4 N2 C1 105.02(17) .
C5 C4 N2 C3 -72.64(19) .
C5 C6 P1 C31 169.48(11) .
C5 C6 P1 C21 49.77(13) .
C5 C6 P1 C41 -73.07(13) .
C32 C31 P1 C6 -131.48(14) .
C36 C31 P1 C6 58.06(15) .
C32 C31 P1 C21 -10.86(16) .
C36 C31 P1 C21 178.68(13) .
C32 C31 P1 C41 107.23(14) .
C36 C31 P1 C41 -63.23(14) .
C26 C21 P1 C6 -135.45(14) .
C22 C21 P1 C6 48.61(16) .
C26 C21 P1 C31 101.88(15) .
C22 C21 P1 C31 -74.06(15) .
C26 C21 P1 C41 -12.26(17) .
C22 C21 P1 C41 171.80(14) .
C46 C41 P1 C6 2.85(16) .
C42 C41 P1 C6 -175.04(12) .
C46 C41 P1 C31 124.92(14) .
C42 C41 P1 C31 -52.98(14) .
C46 C41 P1 C21 -119.12(14) .
C42 C41 P1 C21 62.99(15) .
