#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:16:34 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180131 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/29/7102976.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_7102976
loop_
_publ_author_name
'Setsune, Jun-ichiro'
'Toda, Masayuki'
'Yoshida, Takafumi'
_publ_section_title
;
 Synthesis and dynamic structure of multinuclear Rh complexes of
 porphyrinoids.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1425
_journal_page_last               1427
_journal_paper_doi               10.1039/b717022j
_journal_year                    2008
_chemical_formula_moiety         'C93 H87 N6 O6 Rh3'
_chemical_formula_sum            'C97 H94 Cl3 N6 O7 Rh3'
_chemical_formula_weight         1870.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.9440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3920(6)
_cell_length_b                   31.0783(17)
_cell_length_c                   14.7868(8)
_cell_measurement_reflns_used    16929
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.243
_cell_measurement_theta_min      2.452
_cell_volume                     4489.2(4)
_computing_cell_refinement       'Bruker SAINT+ ver.6.45'
_computing_data_collection       'Bruker SAINT+ ver.6.45'
_computing_data_reduction        'Bruker SAINT+ ver.6.45'
_computing_molecular_graphics    'Bruker XSHELL ver. 4.02'
_computing_publication_material  'Bruker SHELXTL ver.6.14'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.630
_diffrn_measured_fraction_theta_max 0.630
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scanes'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16261
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1059
_refine_ls_number_reflns         16261
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0502P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                14714
_reflns_number_total             16261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717022j.txt
_cod_data_source_block           '[Rh(CO)2]3-rosarin(4)'
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7102976
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.16945(5) 1.092343(13) 0.00225(3) 0.04557(12) Uani 1 1 d . . .
Rh2 Rh -0.23087(4) 0.907630(12) -0.22868(3) 0.04216(10) Uani 1 1 d . . .
Rh3 Rh 0.02024(5) 0.912106(13) 0.25679(3) 0.04527(11) Uani 1 1 d . . .
N1 N 0.3643(5) 1.10110(14) 0.0976(4) 0.0451(11) Uani 1 1 d . . .
N2 N 0.2566(5) 1.10013(13) -0.1013(4) 0.0441(11) Uani 1 1 d . . .
N3 N -0.1805(4) 0.91231(15) -0.3514(3) 0.0399(9) Uani 1 1 d . . .
N4 N -0.2451(5) 0.84210(14) -0.2553(3) 0.0408(10) Uani 1 1 d . . .
N5 N 0.0357(5) 0.84706(13) 0.2828(3) 0.0395(10) Uani 1 1 d . . .
N6 N 0.1979(5) 0.91737(13) 0.3727(3) 0.0418(10) Uani 1 1 d . . .
C1 C 0.4041(6) 1.0928(2) 0.1917(5) 0.0555(14) Uani 1 1 d . . .
C2 C 0.5177(8) 1.1187(2) 0.2424(5) 0.0635(18) Uani 1 1 d . . .
C3 C 0.5465(7) 1.14507(19) 0.1762(5) 0.0569(16) Uani 1 1 d . . .
C4 C 0.4526(6) 1.13283(16) 0.0845(5) 0.0487(14) Uani 1 1 d . . .
C5 C 0.4457(6) 1.14737(16) -0.0068(5) 0.0466(14) Uani 1 1 d . . .
C6 C 0.3564(6) 1.13141(16) -0.0964(4) 0.0448(13) Uani 1 1 d . . .
C7 C 0.3563(7) 1.13920(17) -0.1945(5) 0.0491(14) Uani 1 1 d . . .
C8 C 0.2608(7) 1.11203(18) -0.2527(5) 0.0522(14) Uani 1 1 d . . .
C9 C 0.2009(6) 1.08896(18) -0.1944(5) 0.0519(13) Uani 1 1 d . . .
C10 C 0.1020(6) 1.05384(17) -0.2297(4) 0.0472(13) Uani 1 1 d . . .
C11 C -0.0213(7) 1.06008(18) -0.3059(5) 0.0591(16) Uani 1 1 d . . .
H11 H -0.0491 1.0879 -0.3270 0.071 Uiso 1 1 calc R . .
C12 C -0.1021(7) 1.02566(19) -0.3502(5) 0.0589(16) Uani 1 1 d . . .
H12 H -0.1843 1.0303 -0.4001 0.071 Uiso 1 1 calc R . .
C13 C 0.1341(6) 1.0123(2) -0.1941(4) 0.0504(13) Uani 1 1 d . . .
H13 H 0.2100 1.0078 -0.1392 0.060 Uiso 1 1 calc R . .
C14 C 0.0547(6) 0.97738(18) -0.2394(4) 0.0483(13) Uani 1 1 d . . .
H14 H 0.0788 0.9497 -0.2157 0.058 Uiso 1 1 calc R . .
C15 C -0.0602(6) 0.98380(18) -0.3198(4) 0.0476(13) Uani 1 1 d . . .
C16 C -0.1337(6) 0.94807(17) -0.3830(4) 0.0472(12) Uani 1 1 d . . .
C17 C -0.1579(8) 0.9461(2) -0.4824(5) 0.0570(15) Uani 1 1 d . . .
C18 C -0.2271(6) 0.9085(2) -0.5155(4) 0.0514(12) Uani 1 1 d . . .
C19 C -0.2417(6) 0.88686(16) -0.4352(4) 0.0399(11) Uani 1 1 d . . .
C20 C -0.2998(6) 0.84602(16) -0.4309(4) 0.0415(12) Uani 1 1 d . . .
C21 C -0.2956(5) 0.82388(15) -0.3475(4) 0.0364(11) Uani 1 1 d . . .
C22 C -0.3320(6) 0.77938(16) -0.3362(4) 0.0435(12) Uani 1 1 d . . .
C23 C -0.2991(6) 0.77243(16) -0.2362(4) 0.0449(12) Uani 1 1 d . . .
C24 C -0.2480(6) 0.81227(16) -0.1911(4) 0.0433(12) Uani 1 1 d . . .
C25 C -0.1949(6) 0.81766(15) -0.0851(4) 0.0419(12) Uani 1 1 d . . .
C26 C -0.2762(6) 0.80649(18) -0.0308(4) 0.0451(12) Uani 1 1 d . . .
H26 H -0.3664 0.7980 -0.0618 0.054 Uiso 1 1 calc R . .
C27 C -0.2247(7) 0.80783(19) 0.0686(4) 0.0509(14) Uani 1 1 d . . .
H27 H -0.2808 0.8001 0.1033 0.061 Uiso 1 1 calc R . .
C28 C -0.0625(7) 0.83202(18) -0.0356(4) 0.0480(13) Uani 1 1 d . . .
H28 H -0.0077 0.8408 -0.0705 0.058 Uiso 1 1 calc R . .
C29 C -0.0097(6) 0.83355(17) 0.0642(4) 0.0458(12) Uani 1 1 d . . .
H29 H 0.0792 0.8433 0.0952 0.055 Uiso 1 1 calc R . .
C30 C -0.0904(6) 0.82048(16) 0.1177(4) 0.0419(12) Uani 1 1 d . . .
C31 C -0.0332(6) 0.81555(18) 0.2222(4) 0.0449(13) Uani 1 1 d . . .
C32 C -0.0360(6) 0.77659(16) 0.2719(4) 0.0465(13) Uani 1 1 d . . .
C33 C 0.0316(6) 0.78501(16) 0.3681(4) 0.0430(12) Uani 1 1 d . . .
C34 C 0.0779(6) 0.82919(15) 0.3757(4) 0.0383(11) Uani 1 1 d . . .
C35 C 0.1598(5) 0.85254(17) 0.4568(4) 0.0393(11) Uani 1 1 d . . .
C36 C 0.2233(6) 0.89231(16) 0.4571(4) 0.0396(11) Uani 1 1 d . . .
C37 C 0.3280(6) 0.9140(2) 0.5335(4) 0.0477(12) Uani 1 1 d . . .
C38 C 0.3702(6) 0.9494(2) 0.4961(4) 0.0496(14) Uani 1 1 d . . .
C39 C 0.2839(6) 0.95186(16) 0.3974(4) 0.0438(12) Uani 1 1 d . . .
C40 C 0.2884(7) 0.98704(18) 0.3331(5) 0.0522(14) Uani 1 1 d . . .
C41 C 0.2905(8) 1.0286(2) 0.3649(5) 0.0629(18) Uani 1 1 d . . .
H41 H 0.2741 1.0336 0.4220 0.076 Uiso 1 1 calc R . .
C42 C 0.3161(7) 1.06307(19) 0.3155(5) 0.0595(16) Uani 1 1 d . . .
H42 H 0.3100 1.0909 0.3370 0.071 Uiso 1 1 calc R . .
C43 C 0.3102(6) 0.98080(18) 0.2461(4) 0.0481(13) Uani 1 1 d . . .
H43 H 0.3054 0.9533 0.2202 0.058 Uiso 1 1 calc R . .
C44 C 0.3391(6) 1.0157(2) 0.1984(5) 0.0520(14) Uani 1 1 d . . .
H44 H 0.3515 1.0114 0.1397 0.062 Uiso 1 1 calc R . .
C45 C 0.3501(7) 1.05695(18) 0.2356(5) 0.0526(14) Uani 1 1 d . . .
C46 C 0.5938(10) 1.1189(3) 0.3521(8) 0.105(4) Uani 1 1 d . . .
H46A H 0.6486 1.1448 0.3697 0.126 Uiso 1 1 calc R . .
H46B H 0.5273 1.1193 0.3849 0.126 Uiso 1 1 calc R . .
C47 C 0.6791(17) 1.0827(4) 0.3825(11) 0.156(6) Uani 1 1 d . . .
H47A H 0.7524 1.0842 0.3570 0.234 Uiso 1 1 calc R . .
H47B H 0.6268 1.0570 0.3598 0.234 Uiso 1 1 calc R . .
H47C H 0.7162 1.0822 0.4515 0.234 Uiso 1 1 calc R . .
C48 C 0.6619(9) 1.1771(2) 0.2062(7) 0.077(2) Uani 1 1 d . . .
H48A H 0.6603 1.1922 0.2631 0.092 Uiso 1 1 calc R . .
H48B H 0.6490 1.1980 0.1553 0.092 Uiso 1 1 calc R . .
C49 C 0.8022(11) 1.1550(4) 0.2278(9) 0.121(4) Uani 1 1 d . . .
H49A H 0.8029 1.1391 0.1723 0.182 Uiso 1 1 calc R . .
H49B H 0.8180 1.1357 0.2812 0.182 Uiso 1 1 calc R . .
H49C H 0.8729 1.1764 0.2434 0.182 Uiso 1 1 calc R . .
C50 C 0.4501(8) 1.1667(2) -0.2298(6) 0.0661(18) Uani 1 1 d . . .
H50A H 0.3963 1.1793 -0.2909 0.079 Uiso 1 1 calc R . .
H50B H 0.4849 1.1900 -0.1845 0.079 Uiso 1 1 calc R . .
C51 C 0.5687(11) 1.1436(4) -0.2424(9) 0.111(4) Uani 1 1 d . . .
H51A H 0.5358 1.1214 -0.2898 0.167 Uiso 1 1 calc R . .
H51B H 0.6233 1.1310 -0.1823 0.167 Uiso 1 1 calc R . .
H51C H 0.6232 1.1636 -0.2632 0.167 Uiso 1 1 calc R . .
C52 C 0.2257(9) 1.1055(2) -0.3611(6) 0.073(2) Uani 1 1 d . . .
H52A H 0.1867 1.0771 -0.3782 0.087 Uiso 1 1 calc R . .
H52B H 0.3095 1.1068 -0.3761 0.087 Uiso 1 1 calc R . .
C53 C 0.1239(12) 1.1393(3) -0.4234(7) 0.104(3) Uani 1 1 d . . .
H53A H 0.1634 1.1675 -0.4092 0.156 Uiso 1 1 calc R . .
H53B H 0.0404 1.1383 -0.4092 0.156 Uiso 1 1 calc R . .
H53C H 0.1048 1.1330 -0.4902 0.156 Uiso 1 1 calc R . .
C54 C -0.1127(12) 0.9778(3) -0.5435(7) 0.100(3) Uani 1 1 d . . .
H54A H -0.1432 0.9669 -0.6090 0.120 Uiso 1 1 calc R . .
H54B H -0.1605 1.0047 -0.5444 0.120 Uiso 1 1 calc R . .
C55 C 0.0298(12) 0.9871(4) -0.5164(8) 0.105(3) Uani 1 1 d . . .
H55A H 0.0803 0.9608 -0.5097 0.158 Uiso 1 1 calc R . .
H55B H 0.0593 1.0023 -0.4562 0.158 Uiso 1 1 calc R . .
H55C H 0.0459 1.0047 -0.5649 0.158 Uiso 1 1 calc R . .
C56 C -0.2729(9) 0.8973(2) -0.6215(5) 0.068(2) Uani 1 1 d . . .
H56A H -0.1993 0.9034 -0.6460 0.081 Uiso 1 1 calc R . .
H56B H -0.2933 0.8668 -0.6297 0.081 Uiso 1 1 calc R . .
C57 C -0.3960(10) 0.9223(4) -0.6771(6) 0.107(4) Uani 1 1 d . . .
H57A H -0.3913 0.9505 -0.6495 0.160 Uiso 1 1 calc R . .
H57B H -0.4766 0.9078 -0.6751 0.160 Uiso 1 1 calc R . .
H57C H -0.3998 0.9249 -0.7427 0.160 Uiso 1 1 calc R . .
C58 C -0.3895(7) 0.74435(19) -0.4105(5) 0.0573(15) Uani 1 1 d . . .
H58A H -0.4604 0.7289 -0.3949 0.069 Uiso 1 1 calc R . .
H58B H -0.4314 0.7575 -0.4731 0.069 Uiso 1 1 calc R . .
C59 C -0.2816(11) 0.7126(3) -0.4157(8) 0.103(3) Uani 1 1 d . . .
H59A H -0.2441 0.6979 -0.3552 0.154 Uiso 1 1 calc R . .
H59B H -0.2100 0.7277 -0.4296 0.154 Uiso 1 1 calc R . .
H59C H -0.3224 0.6920 -0.4657 0.154 Uiso 1 1 calc R . .
C60 C -0.3073(8) 0.73103(19) -0.1882(5) 0.0667(19) Uani 1 1 d . . .
H60A H -0.3591 0.7108 -0.2369 0.080 Uiso 1 1 calc R . .
H60B H -0.3584 0.7358 -0.1451 0.080 Uiso 1 1 calc R . .
C61 C -0.1725(13) 0.7106(3) -0.1316(8) 0.109(4) Uani 1 1 d . . .
H61A H -0.1206 0.7300 -0.0821 0.163 Uiso 1 1 calc R . .
H61B H -0.1223 0.7044 -0.1738 0.163 Uiso 1 1 calc R . .
H61C H -0.1887 0.6844 -0.1028 0.163 Uiso 1 1 calc R . .
C62 C -0.0948(9) 0.7347(2) 0.2266(5) 0.0647(18) Uani 1 1 d . . .
H62A H -0.1873 0.7393 0.1827 0.078 Uiso 1 1 calc R . .
H62B H -0.0995 0.7150 0.2763 0.078 Uiso 1 1 calc R . .
C63 C -0.0092(12) 0.7144(3) 0.1719(7) 0.105(3) Uani 1 1 d . . .
H63A H 0.0544 0.6943 0.2130 0.157 Uiso 1 1 calc R . .
H63B H 0.0401 0.7365 0.1522 0.157 Uiso 1 1 calc R . .
H63C H -0.0684 0.6996 0.1162 0.157 Uiso 1 1 calc R . .
C64 C 0.0547(8) 0.7505(2) 0.4440(5) 0.0622(17) Uani 1 1 d . . .
H64A H -0.0271 0.7329 0.4292 0.075 Uiso 1 1 calc R . .
H64B H 0.0700 0.7640 0.5060 0.075 Uiso 1 1 calc R . .
C65 C 0.1782(12) 0.7213(3) 0.4508(8) 0.102(3) Uani 1 1 d . . .
H65A H 0.2597 0.7385 0.4665 0.153 Uiso 1 1 calc R . .
H65B H 0.1625 0.7072 0.3902 0.153 Uiso 1 1 calc R . .
H65C H 0.1891 0.7000 0.5000 0.153 Uiso 1 1 calc R . .
C66 C 0.3942(8) 0.9032(2) 0.6393(4) 0.0672(19) Uani 1 1 d . . .
H66A H 0.4872 0.9141 0.6630 0.081 Uiso 1 1 calc R . .
H66B H 0.3975 0.8722 0.6480 0.081 Uiso 1 1 calc R . .
C67 C 0.3081(11) 0.9242(4) 0.6966(6) 0.105(3) Uani 1 1 d . . .
H67A H 0.2142 0.9154 0.6688 0.157 Uiso 1 1 calc R . .
H67B H 0.3138 0.9549 0.6937 0.157 Uiso 1 1 calc R . .
H67C H 0.3435 0.9150 0.7625 0.157 Uiso 1 1 calc R . .
C68 C 0.4937(8) 0.9790(2) 0.5423(6) 0.0692(18) Uani 1 1 d . . .
H68A H 0.5728 0.9615 0.5760 0.083 Uiso 1 1 calc R . .
H68B H 0.5141 0.9946 0.4920 0.083 Uiso 1 1 calc R . .
C69 C 0.4700(12) 1.0110(3) 0.6122(7) 0.101(3) Uani 1 1 d . . .
H69A H 0.4500 0.9958 0.6624 0.152 Uiso 1 1 calc R . .
H69B H 0.3943 1.0293 0.5789 0.152 Uiso 1 1 calc R . .
H69C H 0.5508 1.0281 0.6398 0.152 Uiso 1 1 calc R . .
C70 C 0.5443(7) 1.18189(17) -0.0130(5) 0.0493(15) Uani 1 1 d . . .
C71 C 0.5031(7) 1.22369(19) -0.0195(5) 0.0549(15) Uani 1 1 d . . .
H71 H 0.4145 1.2299 -0.0218 0.066 Uiso 1 1 calc R . .
C72 C 0.5885(9) 1.2571(2) -0.0229(6) 0.076(2) Uani 1 1 d . . .
H72 H 0.5593 1.2856 -0.0269 0.091 Uiso 1 1 calc R . .
C73 C 0.7168(11) 1.2470(3) -0.0202(6) 0.094(3) Uani 1 1 d . . .
H73 H 0.7767 1.2691 -0.0211 0.112 Uiso 1 1 calc R . .
C74 C 0.7630(9) 1.2035(3) -0.0159(7) 0.086(3) Uani 1 1 d . . .
H74 H 0.8501 1.1973 -0.0168 0.104 Uiso 1 1 calc R . .
C75 C 0.6765(8) 1.1712(2) -0.0103(6) 0.0650(18) Uani 1 1 d . . .
H75 H 0.7050 1.1426 -0.0050 0.078 Uiso 1 1 calc R . .
C76 C -0.3630(6) 0.82373(18) -0.5243(4) 0.0442(12) Uani 1 1 d . . .
C77 C -0.5035(7) 0.8301(2) -0.5743(4) 0.0551(15) Uani 1 1 d . . .
H77 H -0.5514 0.8493 -0.5494 0.066 Uiso 1 1 calc R . .
C78 C -0.5729(8) 0.8088(3) -0.6593(5) 0.0700(19) Uani 1 1 d . . .
H78 H -0.6667 0.8121 -0.6897 0.084 Uiso 1 1 calc R . .
C79 C -0.4965(11) 0.7824(3) -0.6969(5) 0.080(2) Uani 1 1 d . . .
H79 H -0.5391 0.7683 -0.7549 0.096 Uiso 1 1 calc R . .
C80 C -0.3602(10) 0.7767(2) -0.6505(5) 0.069(2) Uani 1 1 d . . .
H80 H -0.3109 0.7589 -0.6772 0.083 Uiso 1 1 calc R . .
C81 C -0.2945(7) 0.7969(2) -0.5648(5) 0.0557(15) Uani 1 1 d . . .
H81 H -0.2014 0.7923 -0.5338 0.067 Uiso 1 1 calc R . .
C82 C 0.1804(6) 0.83252(17) 0.5527(4) 0.0427(12) Uani 1 1 d . . .
C83 C 0.0821(7) 0.83859(19) 0.5939(4) 0.0498(14) Uani 1 1 d . . .
H83 H 0.0089 0.8569 0.5646 0.060 Uiso 1 1 calc R . .
C84 C 0.0904(8) 0.8177(2) 0.6795(5) 0.0672(19) Uani 1 1 d . . .
H84 H 0.0212 0.8208 0.7056 0.081 Uiso 1 1 calc R . .
C85 C 0.2051(9) 0.7919(3) 0.7254(5) 0.075(2) Uani 1 1 d . . .
H85 H 0.2132 0.7783 0.7831 0.090 Uiso 1 1 calc R . .
C86 C 0.3021(8) 0.7868(2) 0.6864(5) 0.0614(17) Uani 1 1 d . . .
H86 H 0.3781 0.7700 0.7179 0.074 Uiso 1 1 calc R . .
C87 C 0.2921(6) 0.80647(18) 0.5986(4) 0.0491(13) Uani 1 1 d . . .
H87 H 0.3597 0.8020 0.5715 0.059 Uiso 1 1 calc R . .
C88 C 0.0909(7) 1.0909(2) 0.0972(6) 0.0660(18) Uani 1 1 d . . .
C89 C -0.0091(7) 1.0913(2) -0.0873(6) 0.0660(17) Uani 1 1 d . . .
C90 C -0.2119(8) 0.9655(2) -0.1959(6) 0.0667(19) Uani 1 1 d . . .
C91 C -0.3109(9) 0.9039(2) -0.1329(5) 0.0687(19) Uani 1 1 d . . .
C92 C -0.1585(9) 0.9082(3) 0.1662(5) 0.075(2) Uani 1 1 d . . .
C93 C 0.0018(8) 0.9713(3) 0.2377(7) 0.084(3) Uani 1 1 d . . .
C94 C 0.3174(14) 0.9000(3) 0.0123(9) 0.120(4) Uani 1 1 d . . .
H94 H 0.3910 0.9197 0.0122 0.144 Uiso 1 1 calc . . .
C95 C 0.5416(10) 0.0133(3) 0.0045(9) 0.094(3) Uani 1 1 d . . .
C96 C 0.6396(14) 0.0306(6) 0.0978(14) 0.190(9) Uani 1 1 d . . .
H96A H 0.7299 0.0322 0.0940 0.285 Uiso 1 1 calc R . .
H96B H 0.6405 0.0119 0.1496 0.285 Uiso 1 1 calc R . .
H96C H 0.6108 0.0589 0.1091 0.285 Uiso 1 1 calc R . .
C97 C 0.5442(15) 0.0333(5) -0.0868(13) 0.155(6) Uani 1 1 d . . .
H97A H 0.5203 0.0121 -0.1370 0.233 Uiso 1 1 calc R . .
H97B H 0.6343 0.0441 -0.0774 0.233 Uiso 1 1 calc R . .
H97C H 0.4795 0.0565 -0.1045 0.233 Uiso 1 1 calc R . .
O1 O 0.0284(7) 1.0927(3) 0.1477(6) 0.117(2) Uani 1 1 d . . .
O2 O -0.1200(6) 1.0939(3) -0.1307(6) 0.111(2) Uani 1 1 d . . .
O3 O -0.2075(9) 0.9990(2) -0.1673(6) 0.125(3) Uani 1 1 d . . .
O4 O -0.3792(8) 0.9044(2) -0.0876(4) 0.120(3) Uani 1 1 d . . .
O5 O -0.2693(8) 0.9087(3) 0.1214(5) 0.124(3) Uani 1 1 d . . .
O6 O -0.0275(8) 1.00554(19) 0.2158(8) 0.143(4) Uani 1 1 d . . .
O7 O 0.4644(10) -0.0131(3) 0.0076(7) 0.138(3) Uani 1 1 d . . .
Cl1 Cl 0.1693(4) 0.93027(10) 0.0078(2) 0.1216(10) Uani 1 1 d . . .
Cl2 Cl 0.2707(4) 0.86677(10) -0.0932(2) 0.1331(12) Uani 1 1 d . . .
Cl3 Cl 0.3704(4) 0.86892(10) 0.1139(2) 0.1251(10) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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'
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
C88 Rh1 C89 87.1(3) . . ?
C88 Rh1 N2 174.6(3) . . ?
C89 Rh1 N2 93.3(3) . . ?
C88 Rh1 N1 94.0(3) . . ?
C89 Rh1 N1 173.3(3) . . ?
N2 Rh1 N1 85.04(19) . . ?
C90 Rh2 C91 84.1(3) . . ?
C90 Rh2 N3 97.2(3) . . ?
C91 Rh2 N3 169.2(3) . . ?
C90 Rh2 N4 176.0(3) . . ?
C91 Rh2 N4 93.5(2) . . ?
N3 Rh2 N4 85.71(18) . . ?
C93 Rh3 C92 86.1(4) . . ?
C93 Rh3 N5 177.1(3) . . ?
C92 Rh3 N5 93.7(3) . . ?
C93 Rh3 N6 93.7(3) . . ?
C92 Rh3 N6 170.0(3) . . ?
N5 Rh3 N6 86.06(18) . . ?
C1 N1 C4 107.2(5) . . ?
C1 N1 Rh1 124.9(4) . . ?
C4 N1 Rh1 122.4(4) . . ?
C9 N2 C6 106.5(5) . . ?
C9 N2 Rh1 126.2(4) . . ?
C6 N2 Rh1 123.5(4) . . ?
C16 N3 C19 105.2(4) . . ?
C16 N3 Rh2 126.1(4) . . ?
C19 N3 Rh2 123.7(3) . . ?
C24 N4 C21 108.6(4) . . ?
C24 N4 Rh2 124.5(4) . . ?
C21 N4 Rh2 124.1(3) . . ?
C31 N5 C34 106.2(4) . . ?
C31 N5 Rh3 126.6(4) . . ?
C34 N5 Rh3 123.4(3) . . ?
C39 N6 C36 106.7(4) . . ?
C39 N6 Rh3 127.4(4) . . ?
C36 N6 Rh3 122.4(3) . . ?
N1 C1 C2 110.3(5) . . ?
N1 C1 C45 124.7(5) . . ?
C2 C1 C45 124.4(6) . . ?
C3 C2 C1 107.7(6) . . ?
C3 C2 C46 125.8(7) . . ?
C1 C2 C46 126.5(6) . . ?
C2 C3 C4 105.8(5) . . ?
C2 C3 C48 121.7(7) . . ?
C4 C3 C48 132.5(7) . . ?
C5 C4 N1 122.5(6) . . ?
C5 C4 C3 128.6(5) . . ?
N1 C4 C3 108.9(5) . . ?
C4 C5 C6 126.0(5) . . ?
C4 C5 C70 118.3(6) . . ?
C6 C5 C70 115.7(5) . . ?
N2 C6 C5 121.7(5) . . ?
N2 C6 C7 108.1(5) . . ?
C5 C6 C7 129.9(5) . . ?
C8 C7 C6 106.1(5) . . ?
C8 C7 C50 123.1(6) . . ?
C6 C7 C50 130.4(6) . . ?
C7 C8 C9 107.7(5) . . ?
C7 C8 C52 127.3(6) . . ?
C9 C8 C52 125.0(6) . . ?
N2 C9 C8 111.6(5) . . ?
N2 C9 C10 124.1(5) . . ?
C8 C9 C10 124.0(6) . . ?
C13 C10 C11 117.9(5) . . ?
C13 C10 C9 120.5(6) . . ?
C11 C10 C9 121.4(5) . . ?
C12 C11 C10 121.1(6) . . ?
C11 C12 C15 119.8(6) . . ?
C14 C13 C10 121.1(6) . . ?
C15 C14 C13 119.9(6) . . ?
C14 C15 C12 119.6(6) . . ?
C14 C15 C16 122.8(5) . . ?
C12 C15 C16 117.2(6) . . ?
N3 C16 C17 111.5(5) . . ?
N3 C16 C15 124.3(5) . . ?
C17 C16 C15 124.1(5) . . ?
C18 C17 C16 107.2(5) . . ?
C18 C17 C54 124.9(6) . . ?
C16 C17 C54 127.9(6) . . ?
C17 C18 C19 107.3(5) . . ?
C17 C18 C56 120.4(6) . . ?
C19 C18 C56 132.3(6) . . ?
C20 C19 C18 129.2(5) . . ?
C20 C19 N3 121.9(5) . . ?
C18 C19 N3 108.8(5) . . ?
C21 C20 C19 126.5(5) . . ?
C21 C20 C76 117.5(5) . . ?
C19 C20 C76 115.9(5) . . ?
C20 C21 N4 123.2(5) . . ?
C20 C21 C22 129.4(5) . . ?
N4 C21 C22 107.3(4) . . ?
C23 C22 C21 106.5(4) . . ?
C23 C22 C58 122.8(5) . . ?
C21 C22 C58 130.7(5) . . ?
C24 C23 C22 106.0(5) . . ?
C24 C23 C60 127.1(5) . . ?
C22 C23 C60 126.8(5) . . ?
N4 C24 C23 111.5(5) . . ?
N4 C24 C25 125.6(5) . . ?
C23 C24 C25 122.6(5) . . ?
C28 C25 C26 117.5(5) . . ?
C28 C25 C24 122.4(5) . . ?
C26 C25 C24 120.1(5) . . ?
C27 C26 C25 121.0(5) . . ?
C26 C27 C30 121.3(5) . . ?
C29 C28 C25 122.0(5) . . ?
C28 C29 C30 119.8(5) . . ?
C27 C30 C29 118.4(5) . . ?
C27 C30 C31 119.7(5) . . ?
C29 C30 C31 121.6(5) . . ?
N5 C31 C32 111.9(5) . . ?
N5 C31 C30 123.8(5) . . ?
C32 C31 C30 124.3(5) . . ?
C33 C32 C31 106.2(5) . . ?
C33 C32 C62 127.8(5) . . ?
C31 C32 C62 126.0(6) . . ?
C32 C33 C34 107.4(4) . . ?
C32 C33 C64 121.8(5) . . ?
C34 C33 C64 130.7(5) . . ?
N5 C34 C35 121.6(4) . . ?
N5 C34 C33 108.4(4) . . ?
C35 C34 C33 129.9(5) . . ?
C36 C35 C34 127.1(5) . . ?
C36 C35 C82 116.6(5) . . ?
C34 C35 C82 116.2(5) . . ?
C35 C36 N6 122.4(5) . . ?
C35 C36 C37 130.2(5) . . ?
N6 C36 C37 107.3(5) . . ?
C38 C37 C36 108.7(5) . . ?
C38 C37 C66 120.0(5) . . ?
C36 C37 C66 131.3(5) . . ?
C37 C38 C39 106.2(5) . . ?
C37 C38 C68 129.4(6) . . ?
C39 C38 C68 124.1(5) . . ?
N6 C39 C38 110.9(5) . . ?
N6 C39 C40 125.3(5) . . ?
C38 C39 C40 123.8(5) . . ?
C41 C40 C43 117.3(5) . . ?
C41 C40 C39 118.8(6) . . ?
C43 C40 C39 123.3(5) . . ?
C40 C41 C42 122.4(6) . . ?
C45 C42 C41 120.6(6) . . ?
C44 C43 C40 119.6(5) . . ?
C43 C44 C45 121.9(6) . . ?
C42 C45 C44 117.7(5) . . ?
C42 C45 C1 121.5(5) . . ?
C44 C45 C1 120.8(6) . . ?
C47 C46 C2 112.0(12) . . ?
C3 C48 C49 111.7(7) . . ?
C51 C50 C7 115.4(6) . . ?
C8 C52 C53 113.8(7) . . ?
C55 C54 C17 117.9(10) . . ?
C57 C56 C18 111.2(7) . . ?
C59 C58 C22 112.9(6) . . ?
C23 C60 C61 115.9(7) . . ?
C32 C62 C63 111.9(7) . . ?
C33 C64 C65 112.5(6) . . ?
C37 C66 C67 108.9(7) . . ?
C69 C68 C38 113.0(7) . . ?
C71 C70 C75 120.7(5) . . ?
C71 C70 C5 118.7(5) . . ?
C75 C70 C5 120.6(5) . . ?
C70 C71 C72 122.1(7) . . ?
C73 C72 C71 117.6(7) . . ?
C72 C73 C74 122.2(6) . . ?
C75 C74 C73 118.6(8) . . ?
C74 C75 C70 118.8(7) . . ?
C81 C76 C77 117.4(5) . . ?
C81 C76 C20 124.3(6) . . ?
C77 C76 C20 118.2(5) . . ?
C78 C77 C76 122.3(6) . . ?
C77 C78 C79 117.1(7) . . ?
C80 C79 C78 121.1(6) . . ?
C79 C80 C81 120.9(6) . . ?
C76 C81 C80 121.1(7) . . ?
C83 C82 C87 119.3(5) . . ?
C83 C82 C35 118.5(5) . . ?
C87 C82 C35 122.1(5) . . ?
C82 C83 C84 120.9(6) . . ?
C83 C84 C85 118.8(6) . . ?
C86 C85 C84 120.1(6) . . ?
C85 C86 C87 121.4(7) . . ?
C82 C87 C86 119.4(6) . . ?
O1 C88 Rh1 171.2(8) . . ?
O2 C89 Rh1 169.9(7) . . ?
O3 C90 Rh2 170.9(7) . . ?
O4 C91 Rh2 167.7(7) . . ?
O5 C92 Rh3 170.8(7) . . ?
O6 C93 Rh3 169.6(8) . . ?
Cl3 C94 Cl1 110.2(7) . . ?
Cl3 C94 Cl2 110.3(6) . . ?
Cl1 C94 Cl2 107.3(7) . . ?
O7 C95 C97 123.9(13) . . ?
O7 C95 C96 118.5(14) . . ?
C97 C95 C96 117.5(13) . . ?
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 C88 1.850(7) . ?
Rh1 C89 1.876(8) . ?
Rh1 N2 2.042(5) . ?
Rh1 N1 2.053(5) . ?
Rh2 C90 1.856(6) . ?
Rh2 C91 1.875(7) . ?
Rh2 N3 2.058(4) . ?
Rh2 N4 2.070(4) . ?
Rh3 C93 1.860(9) . ?
Rh3 C92 1.887(8) . ?
Rh3 N5 2.054(4) . ?
Rh3 N6 2.053(5) . ?
N1 C1 1.335(8) . ?
N1 C4 1.405(7) . ?
N2 C9 1.344(8) . ?
N2 C6 1.405(7) . ?
N3 C16 1.358(7) . ?
N3 C19 1.424(6) . ?
N4 C24 1.334(7) . ?
N4 C21 1.402(7) . ?
N5 C31 1.356(7) . ?
N5 C34 1.405(6) . ?
N6 C39 1.364(7) . ?
N6 C36 1.417(6) . ?
C1 C2 1.415(9) . ?
C1 C45 1.491(7) . ?
C2 C3 1.386(9) . ?
C2 C46 1.542(12) . ?
C3 C4 1.425(10) . ?
C3 C48 1.503(10) . ?
C4 C5 1.403(9) . ?
C5 C6 1.422(9) . ?
C5 C70 1.508(7) . ?
C6 C7 1.471(8) . ?
C7 C8 1.363(9) . ?
C7 C50 1.516(8) . ?
C8 C9 1.418(8) . ?
C8 C52 1.531(10) . ?
C9 C10 1.468(8) . ?
C10 C13 1.392(8) . ?
C10 C11 1.401(9) . ?
C11 C12 1.380(9) . ?
C12 C15 1.397(9) . ?
C13 C14 1.389(8) . ?
C14 C15 1.381(9) . ?
C15 C16 1.484(8) . ?
C16 C17 1.406(8) . ?
C17 C18 1.371(10) . ?
C17 C54 1.517(9) . ?
C18 C19 1.417(8) . ?
C18 C56 1.514(8) . ?
C19 C20 1.416(7) . ?
C20 C21 1.400(8) . ?
C20 C76 1.484(8) . ?
C21 C22 1.458(7) . ?
C22 C23 1.416(8) . ?
C22 C58 1.517(8) . ?
C23 C24 1.421(8) . ?
C23 C60 1.487(7) . ?
C24 C25 1.483(8) . ?
C25 C28 1.394(8) . ?
C25 C26 1.394(8) . ?
C26 C27 1.382(8) . ?
C27 C30 1.392(8) . ?
C28 C29 1.389(8) . ?
C29 C30 1.396(8) . ?
C30 C31 1.461(8) . ?
C31 C32 1.422(7) . ?
C32 C33 1.380(8) . ?
C32 C62 1.496(8) . ?
C33 C34 1.446(7) . ?
C33 C64 1.512(7) . ?
C34 C35 1.411(8) . ?
C35 C36 1.401(8) . ?
C35 C82 1.496(7) . ?
C36 C37 1.441(8) . ?
C37 C38 1.369(8) . ?
C37 C66 1.516(8) . ?
C38 C39 1.431(8) . ?
C38 C68 1.536(10) . ?
C39 C40 1.460(7) . ?
C40 C41 1.373(8) . ?
C40 C43 1.395(9) . ?
C41 C42 1.372(8) . ?
C42 C45 1.357(9) . ?
C43 C44 1.381(8) . ?
C44 C45 1.384(8) . ?
C46 C47 1.407(17) . ?
C48 C49 1.543(15) . ?
C50 C51 1.490(13) . ?
C52 C53 1.550(12) . ?
C54 C55 1.426(15) . ?
C56 C57 1.484(13) . ?
C58 C59 1.516(11) . ?
C60 C61 1.505(13) . ?
C62 C63 1.528(12) . ?
C64 C65 1.547(12) . ?
C66 C67 1.570(13) . ?
C68 C69 1.513(12) . ?
C70 C71 1.361(9) . ?
C70 C75 1.401(10) . ?
C71 C72 1.378(9) . ?
C72 C73 1.357(13) . ?
C73 C74 1.427(14) . ?
C74 C75 1.370(10) . ?
C76 C81 1.360(8) . ?
C76 C77 1.407(9) . ?
C77 C78 1.386(9) . ?
C78 C79 1.384(12) . ?
C79 C80 1.358(11) . ?
C80 C81 1.369(9) . ?
C82 C83 1.369(9) . ?
C82 C87 1.387(9) . ?
C83 C84 1.399(9) . ?
C84 C85 1.404(11) . ?
C85 C86 1.330(11) . ?
C86 C87 1.406(9) . ?
C88 O1 1.145(8) . ?
C89 O2 1.114(8) . ?
C90 O3 1.119(8) . ?
C91 O4 1.130(9) . ?
C92 O5 1.116(9) . ?
C93 O6 1.125(10) . ?
C94 Cl3 1.712(13) . ?
C94 Cl1 1.785(14) . ?
C94 Cl2 1.795(11) . ?
C95 O7 1.159(11) . ?
C95 C97 1.494(19) . ?
C95 C96 1.508(19) . ?
