#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:13:36 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179832 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/28/7012899.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_7012899
loop_
_publ_author_name
'Adams, Christopher J.'
'Connelly, Neil G.'
'Emslie, David J. H.'
'Hayward, Owen D.'
'Manson, Tania'
'Guy Orpen, A.'
'Rieger, Philip H.'
_publ_section_title
;
 The substitution chemistry of the
 tris(3,5-dimethylpyrazolyl)methanerhodium complex [Rh(CO)2{HC(pz?)3}]+
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2835
_journal_paper_doi               10.1039/b302440g
_journal_year                    2003
_chemical_formula_sum            'C37 H41 Cl4 F6 N6 O P2 Rh'
_chemical_formula_weight         1006.41
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.187(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.565(3)
_cell_length_b                   16.151(3)
_cell_length_c                   38.248(10)
_cell_measurement_temperature    293(2)
_cell_volume                     8882(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0746
_diffrn_reflns_av_sigmaI/netI    0.0922
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            45331
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.750
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1067
_refine_ls_number_reflns         15606
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0673
_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)+(0.0855P)²+12.3720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1865
_reflns_number_gt                9178
_reflns_number_total             15606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302440g.txt
_cod_data_source_block           2+
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7012899
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.41139(3) 0.57561(3) 0.092327(14) 0.02304(15) Uani 1 1 d . . .
Rh2 Rh 0.90147(3) 0.87771(3) 0.094097(14) 0.02569(15) Uani 1 1 d . . .
P1 P 0.41752(11) 0.63208(11) 0.14684(5) 0.0237(4) Uani 1 1 d . . .
P2 P 0.91465(11) 0.82204(11) 0.14905(5) 0.0248(4) Uani 1 1 d . . .
O1 O 0.2492(4) 0.6852(4) 0.07016(15) 0.0543(16) Uani 1 1 d . . .
O2 O 0.7305(4) 0.7776(4) 0.07557(15) 0.0536(16) Uani 1 1 d . . .
N6 N 0.5381(3) 0.5106(3) 0.10206(14) 0.0252(13) Uani 1 1 d . . .
N3 N 0.5398(3) 0.4270(3) 0.09568(14) 0.0237(12) Uani 1 1 d . . .
N2 N 0.4189(4) 0.3788(4) 0.13764(15) 0.0311(14) Uani 1 1 d . . .
N1 N 0.3863(4) 0.3877(3) 0.10181(15) 0.0273(13) Uani 1 1 d . . .
N4 N 0.3959(3) 0.5082(3) 0.04416(14) 0.0247(13) Uani 1 1 d . . .
N5 N 0.4219(3) 0.4256(3) 0.04532(15) 0.0262(13) Uani 1 1 d . . .
N16 N 1.0296(3) 0.9409(3) 0.10044(15) 0.0247(13) Uani 1 1 d . . .
N15 N 1.0298(3) 1.0250(3) 0.09544(14) 0.0233(12) Uani 1 1 d . . .
N12 N 0.9143(4) 1.0737(3) 0.13929(15) 0.0284(13) Uani 1 1 d . . .
N11 N 0.8788(3) 1.0674(3) 0.10392(15) 0.0257(13) Uani 1 1 d . . .
N14 N 0.8816(4) 0.9449(3) 0.04571(15) 0.0288(13) Uani 1 1 d . . .
N13 N 0.9076(3) 1.0264(4) 0.04640(15) 0.0277(13) Uani 1 1 d . . .
C1 C 0.3107(5) 0.6416(5) 0.07911(19) 0.0335(17) Uani 1 1 d . . .
C2 C 0.4562(4) 0.3863(4) 0.07844(18) 0.0242(15) Uani 1 1 d . . .
H2A H 0.4711 0.3286 0.0739 0.029 Uiso 1 1 calc R . .
C3 C 0.6549(4) 0.6208(4) 0.1173(2) 0.0348(18) Uani 1 1 d . . .
H3B H 0.6012 0.6558 0.1120 0.052 Uiso 1 1 calc R . .
H3C H 0.6998 0.6360 0.1026 0.052 Uiso 1 1 calc R . .
H3D H 0.6817 0.6271 0.1417 0.052 Uiso 1 1 calc R . .
C4 C 0.6270(4) 0.5333(4) 0.11036(18) 0.0271(16) Uani 1 1 d . . .
C5 C 0.6848(5) 0.4641(4) 0.10969(19) 0.0315(17) Uani 1 1 d . . .
H5 H 0.7494 0.4639 0.1148 0.038 Uiso 1 1 calc R . .
C6 C 0.6287(4) 0.3963(4) 0.10009(19) 0.0285(16) Uani 1 1 d . . .
C7 C 0.6524(5) 0.3090(4) 0.0959(2) 0.043(2) Uani 1 1 d . . .
H7A H 0.6276 0.2910 0.0724 0.064 Uiso 1 1 calc R . .
H7B H 0.6262 0.2761 0.1128 0.064 Uiso 1 1 calc R . .
H7C H 0.7187 0.3027 0.0998 0.064 Uiso 1 1 calc R . .
C9 C 0.3511(7) 0.3557(6) 0.1912(2) 0.064(3) Uani 1 1 d . . .
H9A H 0.4150 0.3612 0.2019 0.096 Uiso 1 1 calc R . .
H9B H 0.3282 0.3025 0.1970 0.096 Uiso 1 1 calc R . .
H9C H 0.3149 0.3985 0.1999 0.096 Uiso 1 1 calc R . .
C10 C 0.3436(5) 0.3630(5) 0.1522(2) 0.041(2) Uani 1 1 d . . .
C11 C 0.2638(5) 0.3583(5) 0.1258(2) 0.043(2) Uani 1 1 d . . .
H11A H 0.2032 0.3479 0.1294 0.051 Uiso 1 1 calc R . .
C12 C 0.2924(5) 0.3719(4) 0.0941(2) 0.0344(18) Uani 1 1 d . . .
C13 C 0.2366(4) 0.3723(5) 0.0584(2) 0.046(2) Uani 1 1 d . . .
H13A H 0.1742 0.3551 0.0598 0.068 Uiso 1 1 calc R . .
H13B H 0.2636 0.3349 0.0434 0.068 Uiso 1 1 calc R . .
H13C H 0.2356 0.4272 0.0487 0.068 Uiso 1 1 calc R . .
C14 C 0.3309(5) 0.6076(5) -0.0020(2) 0.043(2) Uani 1 1 d . . .
H14A H 0.3619 0.6498 0.0132 0.065 Uiso 1 1 calc R . .
H14B H 0.2654 0.6095 -0.0012 0.065 Uiso 1 1 calc R . .
H14C H 0.3413 0.6166 -0.0258 0.065 Uiso 1 1 calc R . .
C15 C 0.3677(4) 0.5260(5) 0.01023(19) 0.0296(17) Uani 1 1 d . . .
C16 C 0.3774(5) 0.4546(5) -0.0102(2) 0.0365(18) Uani 1 1 d . . .
H16A H 0.3627 0.4509 -0.0347 0.044 Uiso 1 1 calc R . .
C17 C 0.4114(5) 0.3930(5) 0.01170(19) 0.0331(18) Uani 1 1 d . . .
C18 C 0.4311(5) 0.3047(5) 0.0048(2) 0.045(2) Uani 1 1 d . . .
H18A H 0.4207 0.2948 -0.0203 0.067 Uiso 1 1 calc R . .
H18B H 0.3907 0.2699 0.0158 0.067 Uiso 1 1 calc R . .
H18C H 0.4947 0.2924 0.0143 0.067 Uiso 1 1 calc R . .
C19 C 0.4066(4) 0.7445(4) 0.1483(2) 0.0295(17) Uani 1 1 d . . .
C20 C 0.4377(5) 0.7911(4) 0.12205(19) 0.0321(17) Uani 1 1 d . . .
H20A H 0.4582 0.7643 0.1032 0.038 Uiso 1 1 calc R . .
C21 C 0.4386(5) 0.8775(5) 0.1234(2) 0.0417(19) Uani 1 1 d . . .
H21A H 0.4590 0.9082 0.1056 0.050 Uiso 1 1 calc R . .
C22 C 0.4087(5) 0.9169(5) 0.1519(2) 0.042(2) Uani 1 1 d . . .
H22A H 0.4105 0.9743 0.1535 0.050 Uiso 1 1 calc R . .
C23 C 0.3766(5) 0.8711(5) 0.1775(2) 0.041(2) Uani 1 1 d . . .
H23A H 0.3558 0.8980 0.1962 0.049 Uiso 1 1 calc R . .
C24 C 0.3745(5) 0.7854(4) 0.1760(2) 0.0353(18) Uani 1 1 d . . .
H24A H 0.3516 0.7553 0.1934 0.042 Uiso 1 1 calc R . .
C25 C 0.5205(4) 0.6112(4) 0.17972(18) 0.0265(16) Uani 1 1 d . . .
C26 C 0.5748(5) 0.6739(5) 0.1969(2) 0.0385(19) Uani 1 1 d . . .
H26A H 0.5598 0.7289 0.1916 0.046 Uiso 1 1 calc R . .
C27 C 0.6518(5) 0.6550(5) 0.2221(2) 0.054(2) Uani 1 1 d . . .
H27A H 0.6883 0.6973 0.2335 0.065 Uiso 1 1 calc R . .
C28 C 0.6737(6) 0.5743(6) 0.2302(3) 0.068(3) Uani 1 1 d . . .
H28A H 0.7249 0.5615 0.2471 0.082 Uiso 1 1 calc R . .
C29 C 0.6200(6) 0.5122(6) 0.2132(3) 0.060(3) Uani 1 1 d . . .
H29A H 0.6345 0.4572 0.2189 0.072 Uiso 1 1 calc R . .
C30 C 0.5451(5) 0.5305(5) 0.1880(2) 0.0355(18) Uani 1 1 d . . .
H30A H 0.5102 0.4877 0.1762 0.043 Uiso 1 1 calc R . .
C31 C 0.3246(4) 0.5937(4) 0.16964(19) 0.0282(16) Uani 1 1 d . . .
C32 C 0.3326(5) 0.5978(5) 0.2061(2) 0.0399(19) Uani 1 1 d . . .
H32A H 0.3880 0.6163 0.2193 0.048 Uiso 1 1 calc R . .
C33 C 0.2596(6) 0.5747(5) 0.2235(2) 0.052(2) Uani 1 1 d . . .
H33A H 0.2656 0.5782 0.2481 0.063 Uiso 1 1 calc R . .
C34 C 0.1767(6) 0.5461(6) 0.2034(3) 0.060(3) Uani 1 1 d . . .
H34A H 0.1268 0.5318 0.2145 0.072 Uiso 1 1 calc R . .
C35 C 0.1688(5) 0.5392(5) 0.1675(3) 0.054(2) Uani 1 1 d . . .
H35A H 0.1145 0.5178 0.1546 0.065 Uiso 1 1 calc R . .
C36 C 0.2415(5) 0.5638(5) 0.1501(2) 0.041(2) Uani 1 1 d . . .
H36A H 0.2348 0.5604 0.1256 0.049 Uiso 1 1 calc R . .
C51 C 0.7958(5) 0.8164(5) 0.08327(19) 0.0349(18) Uani 1 1 d . . .
C52 C 0.9461(4) 1.0670(4) 0.07887(17) 0.0247(15) Uani 1 1 d . . .
H52A H 0.9616 1.1243 0.0737 0.030 Uiso 1 1 calc R . .
C53 C 1.1472(5) 0.8302(4) 0.1146(2) 0.0397(19) Uani 1 1 d . . .
H53A H 1.0932 0.7953 0.1107 0.060 Uiso 1 1 calc R . .
H53B H 1.1792 0.8226 0.1384 0.060 Uiso 1 1 calc R . .
H53C H 1.1879 0.8158 0.0981 0.060 Uiso 1 1 calc R . .
C54 C 1.1183(4) 0.9185(4) 0.10940(18) 0.0279(16) Uani 1 1 d . . .
C55 C 1.1751(4) 0.9892(5) 0.11003(19) 0.0326(17) Uani 1 1 d . . .
H55A H 1.2397 0.9902 0.1154 0.039 Uiso 1 1 calc R . .
C56 C 1.1186(4) 1.0558(4) 0.10140(18) 0.0278(16) Uani 1 1 d . . .
C57 C 1.1389(5) 1.1457(5) 0.0989(2) 0.043(2) Uani 1 1 d . . .
H57A H 1.1179 1.1646 0.0752 0.065 Uiso 1 1 calc R . .
H57B H 1.2047 1.1547 0.1049 0.065 Uiso 1 1 calc R . .
H57C H 1.1073 1.1759 0.1150 0.065 Uiso 1 1 calc R . .
C58 C 0.8521(6) 1.0954(6) 0.1935(2) 0.053(2) Uani 1 1 d . . .
H58A H 0.9168 1.0905 0.2033 0.079 Uiso 1 1 calc R . .
H58B H 0.8179 1.0513 0.2023 0.079 Uiso 1 1 calc R . .
H58C H 0.8290 1.1477 0.2003 0.079 Uiso 1 1 calc R . .
C59 C 0.8410(5) 1.0905(4) 0.1544(2) 0.0354(18) Uani 1 1 d . . .
C60 C 0.7603(5) 1.0966(5) 0.1295(2) 0.0377(19) Uani 1 1 d . . .
H60A H 0.7007 1.1070 0.1342 0.045 Uiso 1 1 calc R . .
C61 C 0.7851(4) 1.0845(4) 0.09682(19) 0.0316(17) Uani 1 1 d . . .
C62 C 0.7260(5) 1.0879(6) 0.0615(2) 0.050(2) Uani 1 1 d . . .
H62A H 0.6627 1.0985 0.0643 0.074 Uiso 1 1 calc R . .
H62B H 0.7294 1.0359 0.0496 0.074 Uiso 1 1 calc R . .
H62C H 0.7475 1.1314 0.0478 0.074 Uiso 1 1 calc R . .
C63 C 0.8127(6) 0.8424(5) 0.0012(2) 0.053(2) Uani 1 1 d . . .
H63A H 0.8560 0.8020 0.0125 0.080 Uiso 1 1 calc R . .
H63B H 0.8068 0.8369 -0.0240 0.080 Uiso 1 1 calc R . .
H63C H 0.7531 0.8339 0.0084 0.080 Uiso 1 1 calc R . .
C64 C 0.8473(5) 0.9278(5) 0.01200(19) 0.0344(17) Uani 1 1 d . . .
C65 C 0.8544(5) 0.9964(5) -0.0090(2) 0.0396(19) Uani 1 1 d . . .
H65A H 0.8362 0.9997 -0.0334 0.048 Uiso 1 1 calc R . .
C66 C 0.8934(5) 1.0588(4) 0.01299(19) 0.0317(17) Uani 1 1 d . . .
C67 C 0.9156(6) 1.1453(5) 0.0047(2) 0.048(2) Uani 1 1 d . . .
H67A H 0.9772 1.1586 0.0163 0.072 Uiso 1 1 calc R . .
H67B H 0.8717 1.1820 0.0129 0.072 Uiso 1 1 calc R . .
H67C H 0.9123 1.1514 -0.0204 0.072 Uiso 1 1 calc R . .
C68 C 1.0217(4) 0.8432(4) 0.18001(18) 0.0283(16) Uani 1 1 d . . .
C69 C 1.0789(5) 0.7810(5) 0.19655(19) 0.0352(18) Uani 1 1 d . . .
H69A H 1.0649 0.7257 0.1913 0.042 Uiso 1 1 calc R . .
C70 C 1.1572(5) 0.8016(5) 0.2210(2) 0.043(2) Uani 1 1 d . . .
H70A H 1.1958 0.7600 0.2318 0.051 Uiso 1 1 calc R . .
C71 C 1.1774(5) 0.8829(6) 0.2290(2) 0.050(2) Uani 1 1 d . . .
H71A H 1.2283 0.8961 0.2461 0.060 Uiso 1 1 calc R . .
C72 C 1.1234(5) 0.9450(5) 0.2122(2) 0.049(2) Uani 1 1 d . . .
H72A H 1.1390 1.0000 0.2173 0.058 Uiso 1 1 calc R . .
C73 C 1.0445(5) 0.9261(5) 0.1870(2) 0.0371(18) Uani 1 1 d . . .
H73A H 1.0082 0.9681 0.1754 0.045 Uiso 1 1 calc R . .
C74 C 0.8250(5) 0.8600(4) 0.1740(2) 0.0320(17) Uani 1 1 d . . .
C75 C 0.7411(5) 0.8900(5) 0.1565(2) 0.042(2) Uani 1 1 d . . .
H75A H 0.7308 0.8946 0.1319 0.050 Uiso 1 1 calc R . .
C76 C 0.6721(5) 0.9134(6) 0.1760(3) 0.057(3) Uani 1 1 d . . .
H76A H 0.6156 0.9331 0.1642 0.068 Uiso 1 1 calc R . .
C77 C 0.6864(6) 0.9079(5) 0.2123(3) 0.057(3) Uani 1 1 d . . .
H77A H 0.6396 0.9235 0.2249 0.068 Uiso 1 1 calc R . .
C78 C 0.7713(6) 0.8788(5) 0.2303(2) 0.048(2) Uani 1 1 d . . .
H78A H 0.7817 0.8747 0.2548 0.058 Uiso 1 1 calc R . .
C79 C 0.8404(5) 0.8561(4) 0.2107(2) 0.0384(18) Uani 1 1 d . . .
H79A H 0.8977 0.8380 0.2224 0.046 Uiso 1 1 calc R . .
C80 C 0.9054(4) 0.7095(4) 0.15076(19) 0.0288(16) Uani 1 1 d . . .
C81 C 0.8819(5) 0.6679(5) 0.1803(2) 0.044(2) Uani 1 1 d . . .
H81A H 0.8648 0.6979 0.1990 0.053 Uiso 1 1 calc R . .
C82 C 0.8842(5) 0.5817(5) 0.1817(3) 0.052(2) Uani 1 1 d . . .
H82A H 0.8681 0.5543 0.2012 0.062 Uiso 1 1 calc R . .
C83 C 0.9102(5) 0.5368(5) 0.1540(3) 0.048(2) Uani 1 1 d . . .
H83A H 0.9133 0.4794 0.1552 0.057 Uiso 1 1 calc R . .
C84 C 0.9310(5) 0.5766(5) 0.1256(2) 0.047(2) Uani 1 1 d . . .
H84A H 0.9462 0.5462 0.1067 0.056 Uiso 1 1 calc R . .
C85 C 0.9302(5) 0.6628(5) 0.1238(2) 0.0393(19) Uani 1 1 d . . .
H85A H 0.9467 0.6890 0.1041 0.047 Uiso 1 1 calc R . .
C100 C 0.4414(6) 0.9128(5) 0.0190(2) 0.057(2) Uani 1 1 d . . .
H10A H 0.4201 0.9656 0.0268 0.069 Uiso 1 1 calc R . .
H10B H 0.4424 0.9166 -0.0062 0.069 Uiso 1 1 calc R . .
C102 C 0.9634(9) 0.7556(8) 0.3190(3) 0.104(4) Uani 1 1 d . . .
H10C H 1.0061 0.7170 0.3325 0.125 Uiso 1 1 calc R . .
H10D H 0.9371 0.7902 0.3356 0.125 Uiso 1 1 calc R . .
C103 C 0.9524(9) 0.5926(12) 0.0191(4) 0.171(8) Uani 1 1 d . . .
H10E H 0.9509 0.6121 -0.0050 0.205 Uiso 1 1 calc R . .
H10F H 0.9523 0.5326 0.0182 0.205 Uiso 1 1 calc R . .
P3 P 0.42817(13) 0.12475(12) 0.08650(6) 0.0367(5) Uani 1 1 d . . .
F1 F 0.3768(3) 0.1155(3) 0.12016(14) 0.0675(16) Uani 1 1 d . . .
F2 F 0.3520(3) 0.1914(3) 0.06979(14) 0.0643(15) Uani 1 1 d . . .
F3 F 0.4878(4) 0.1976(3) 0.10510(19) 0.093(2) Uani 1 1 d . . .
F4 F 0.4799(4) 0.1358(5) 0.05373(16) 0.110(3) Uani 1 1 d . . .
F5 F 0.5052(3) 0.0610(3) 0.10326(17) 0.0776(18) Uani 1 1 d . . .
F6 F 0.3645(4) 0.0526(4) 0.0694(2) 0.108(2) Uani 1 1 d . . .
Cl1 Cl 0.55541(17) 0.89343(17) 0.04131(7) 0.0694(7) Uani 1 1 d . . .
Cl2 Cl 0.36397(17) 0.83530(15) 0.02689(7) 0.0669(7) Uani 1 1 d . . .
Cl5 Cl 1.0258(3) 0.8188(3) 0.29312(10) 0.1344(15) Uani 1 1 d . . .
Cl6 Cl 0.8763(3) 0.7016(2) 0.29394(12) 0.1309(14) Uani 1 1 d . . .
Cl7 Cl 0.8538(3) 0.6220(3) 0.03198(11) 0.1472(16) Uani 1 1 d . . .
Cl8 Cl 1.0533(3) 0.6219(5) 0.04235(14) 0.250(4) Uani 1 1 d . . .
P4 P 0.94009(14) 0.33760(13) 0.07842(6) 0.0436(5) Uani 1 1 d D . .
F7 F 0.8787(4) 0.3720(4) 0.10486(19) 0.103(2) Uani 1 1 d D . .
F8 F 0.9409(6) 0.2513(3) 0.0965(2) 0.124(3) Uani 1 1 d D . .
F9 F 1.0052(4) 0.2993(4) 0.05251(15) 0.0787(18) Uani 1 1 d D . .
F10 F 1.0262(4) 0.3670(5) 0.10447(17) 0.120(3) Uani 1 1 d D . .
F11 F 0.8527(4) 0.3045(5) 0.0537(2) 0.144(4) Uani 1 1 d D . .
F12 F 0.9402(10) 0.4210(4) 0.0602(2) 0.215(6) Uani 1 1 d D . .
Cl3 Cl 0.5024(6) 0.6216(6) 0.29140(16) 0.244(5) Uani 0.783(6) 1 d PD A 1
Cl4 Cl 0.3712(5) 0.7542(4) 0.2923(2) 0.161(4) Uani 0.783(6) 1 d PD A 1
C101 C 0.4609(9) 0.6979(9) 0.3158(4) 0.110(6) Uani 0.783(6) 1 d PD A 1
H10G H 0.5114 0.7354 0.3246 0.132 Uiso 0.783(6) 1 calc PR A 1
H10H H 0.4395 0.6730 0.3361 0.132 Uiso 0.783(6) 1 calc PR A 1
Cl11 Cl 0.2818(10) 0.8010(9) 0.3162(3) 0.094(6) Uani 0.217(6) 1 d PD A 2
Cl12 Cl 0.4234(11) 0.7783(9) 0.2706(3) 0.083(5) Uani 0.217(6) 1 d PD A 2
C105 C 0.3980(19) 0.770(3) 0.3144(7) 0.051(11) Uani 0.217(6) 1 d PDU A 2
H10I H 0.4071 0.7137 0.3226 0.061 Uiso 0.217(6) 1 calc PR A 2
H10J H 0.4404 0.8054 0.3301 0.061 Uiso 0.217(6) 1 calc PR A 2
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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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
C1 Rh1 N6 170.9(3) . . ?
C1 Rh1 N4 95.2(3) . . ?
N6 Rh1 N4 82.3(2) . . ?
C1 Rh1 P1 86.1(2) . . ?
N6 Rh1 P1 97.68(16) . . ?
N4 Rh1 P1 171.76(15) . . ?
C1 Rh1 C2 133.9(3) . . ?
N6 Rh1 C2 49.75(18) . . ?
N4 Rh1 C2 50.13(19) . . ?
P1 Rh1 C2 124.10(13) . . ?
C1 Rh1 N2 127.6(2) . . ?
N6 Rh1 N2 61.17(17) . . ?
N4 Rh1 N2 87.45(18) . . ?
P1 Rh1 N2 85.36(10) . . ?
C2 Rh1 N2 40.98(15) . . ?
C51 Rh2 N16 172.0(3) . . ?
C51 Rh2 N14 95.0(3) . . ?
N16 Rh2 N14 81.3(2) . . ?
C51 Rh2 P2 86.5(2) . . ?
N16 Rh2 P2 98.22(16) . . ?
N14 Rh2 P2 171.94(16) . . ?
C51 Rh2 C52 131.9(2) . . ?
N16 Rh2 C52 49.91(18) . . ?
N14 Rh2 C52 49.96(19) . . ?
P2 Rh2 C52 123.96(13) . . ?
C51 Rh2 N12 124.4(2) . . ?
N16 Rh2 N12 62.71(16) . . ?
N14 Rh2 N12 87.63(18) . . ?
P2 Rh2 N12 85.02(10) . . ?
C52 Rh2 N12 41.40(14) . . ?
C19 P1 C25 103.2(3) . . ?
C19 P1 C31 104.3(3) . . ?
C25 P1 C31 101.4(3) . . ?
C19 P1 Rh1 116.0(2) . . ?
C25 P1 Rh1 117.8(2) . . ?
C31 P1 Rh1 112.3(2) . . ?
C80 P2 C68 102.9(3) . . ?
C80 P2 C74 104.5(3) . . ?
C68 P2 C74 101.7(3) . . ?
C80 P2 Rh2 115.6(2) . . ?
C68 P2 Rh2 117.6(2) . . ?
C74 P2 Rh2 112.8(2) . . ?
C4 N6 N3 105.6(5) . . ?
C4 N6 Rh1 134.1(5) . . ?
N3 N6 Rh1 119.9(4) . . ?
C6 N3 N6 112.1(5) . . ?
C6 N3 C2 127.0(5) . . ?
N6 N3 C2 119.4(5) . . ?
C10 N2 N1 105.0(6) . . ?
C10 N2 Rh1 113.9(5) . . ?
N1 N2 Rh1 57.0(3) . . ?
C12 N1 N2 111.3(5) . . ?
C12 N1 C2 129.3(6) . . ?
N2 N1 C2 116.3(5) . . ?
C15 N4 N5 106.3(5) . . ?
C15 N4 Rh1 135.3(5) . . ?
N5 N4 Rh1 118.4(4) . . ?
C17 N5 N4 110.5(6) . . ?
C17 N5 C2 128.9(6) . . ?
N4 N5 C2 120.6(5) . . ?
C54 N16 N15 106.3(5) . . ?
C54 N16 Rh2 134.7(5) . . ?
N15 N16 Rh2 119.0(4) . . ?
C56 N15 N16 111.1(5) . . ?
C56 N15 C52 127.4(6) . . ?
N16 N15 C52 120.3(5) . . ?
C59 N12 N11 104.1(6) . . ?
C59 N12 Rh2 114.0(4) . . ?
N11 N12 Rh2 58.6(3) . . ?
N12 N11 C61 112.6(5) . . ?
N12 N11 C52 117.1(5) . . ?
C61 N11 C52 127.8(6) . . ?
C64 N14 N13 106.1(6) . . ?
C64 N14 Rh2 135.5(5) . . ?
N13 N14 Rh2 118.4(4) . . ?
C66 N13 N14 110.5(6) . . ?
C66 N13 C52 127.9(6) . . ?
N14 N13 C52 121.6(6) . . ?
O1 C1 Rh1 177.4(7) . . ?
N5 C2 N3 110.6(5) . . ?
N5 C2 N1 110.9(5) . . ?
N3 C2 N1 109.4(5) . . ?
N5 C2 Rh1 70.8(3) . . ?
N3 C2 Rh1 70.6(3) . . ?
N1 C2 Rh1 72.7(3) . . ?
N6 C4 C5 109.9(6) . . ?
N6 C4 C3 122.1(6) . . ?
C5 C4 C3 127.9(6) . . ?
C6 C5 C4 107.7(6) . . ?
N3 C6 C5 104.7(6) . . ?
N3 C6 C7 124.6(6) . . ?
C5 C6 C7 130.7(6) . . ?
N2 C10 C11 110.5(7) . . ?
N2 C10 C9 120.2(8) . . ?
C11 C10 C9 129.2(7) . . ?
C12 C11 C10 107.0(6) . . ?
C11 C12 N1 106.0(7) . . ?
C11 C12 C13 128.7(7) . . ?
N1 C12 C13 125.3(6) . . ?
N4 C15 C16 108.8(6) . . ?
N4 C15 C14 123.0(7) . . ?
C16 C15 C14 128.3(7) . . ?
C17 C16 C15 108.6(7) . . ?
C16 C17 N5 105.9(7) . . ?
C16 C17 C18 131.4(7) . . ?
N5 C17 C18 122.6(7) . . ?
C20 C19 C24 118.8(6) . . ?
C20 C19 P1 118.4(5) . . ?
C24 C19 P1 122.6(5) . . ?
C19 C20 C21 121.1(7) . . ?
C22 C21 C20 119.0(7) . . ?
C23 C22 C21 119.9(7) . . ?
C22 C23 C24 121.2(7) . . ?
C23 C24 C19 119.9(7) . . ?
C30 C25 C26 118.4(7) . . ?
C30 C25 P1 119.2(5) . . ?
C26 C25 P1 122.4(5) . . ?
C25 C26 C27 120.3(7) . . ?
C28 C27 C26 120.0(8) . . ?
C27 C28 C29 119.8(8) . . ?
C28 C29 C30 120.4(8) . . ?
C29 C30 C25 121.1(7) . . ?
C32 C31 C36 118.6(6) . . ?
C32 C31 P1 121.0(5) . . ?
C36 C31 P1 120.3(6) . . ?
C31 C32 C33 121.5(8) . . ?
C32 C33 C34 118.6(8) . . ?
C35 C34 C33 120.6(8) . . ?
C34 C35 C36 120.5(9) . . ?
C35 C36 C31 120.0(8) . . ?
O2 C51 Rh2 178.0(7) . . ?
N13 C52 N15 110.5(5) . . ?
N13 C52 N11 110.8(5) . . ?
N15 C52 N11 108.5(5) . . ?
N13 C52 Rh2 70.0(4) . . ?
N15 C52 Rh2 69.8(3) . . ?
N11 C52 Rh2 73.2(3) . . ?
N16 C54 C55 109.2(6) . . ?
N16 C54 C53 122.3(6) . . ?
C55 C54 C53 128.3(6) . . ?
C56 C55 C54 107.7(6) . . ?
C55 C56 N15 105.7(6) . . ?
C55 C56 C57 131.8(6) . . ?
N15 C56 C57 122.4(6) . . ?
N12 C59 C60 111.5(7) . . ?
N12 C59 C58 119.2(7) . . ?
C60 C59 C58 129.2(6) . . ?
C61 C60 C59 107.4(6) . . ?
C60 C61 N11 104.3(6) . . ?
C60 C61 C62 128.8(6) . . ?
N11 C61 C62 126.9(6) . . ?
N14 C64 C65 110.2(7) . . ?
N14 C64 C63 120.7(7) . . ?
C65 C64 C63 129.0(7) . . ?
C66 C65 C64 107.1(7) . . ?
N13 C66 C65 106.1(6) . . ?
N13 C66 C67 123.8(7) . . ?
C65 C66 C67 130.1(7) . . ?
C69 C68 C73 119.9(6) . . ?
C69 C68 P2 123.1(5) . . ?
C73 C68 P2 117.1(5) . . ?
C68 C69 C70 119.9(7) . . ?
C71 C70 C69 120.3(7) . . ?
C70 C71 C72 120.5(7) . . ?
C71 C72 C73 120.4(7) . . ?
C68 C73 C72 118.9(7) . . ?
C79 C74 C75 119.6(7) . . ?
C79 C74 P2 119.8(6) . . ?
C75 C74 P2 120.6(6) . . ?
C74 C75 C76 119.4(8) . . ?
C77 C76 C75 121.1(8) . . ?
C76 C77 C78 119.9(7) . . ?
C79 C78 C77 118.8(8) . . ?
C74 C79 C78 121.2(8) . . ?
C85 C80 C81 118.0(7) . . ?
C85 C80 P2 119.4(6) . . ?
C81 C80 P2 122.3(6) . . ?
C82 C81 C80 120.1(8) . . ?
C83 C82 C81 120.1(8) . . ?
C84 C83 C82 119.6(8) . . ?
C83 C84 C85 121.2(8) . . ?
C80 C85 C84 120.9(8) . . ?
Cl2 C100 Cl1 111.9(5) . . ?
Cl6 C102 Cl5 112.6(7) . . ?
Cl7 C103 Cl8 119.5(12) . . ?
F3 P3 F6 176.7(4) . . ?
F3 P3 F4 88.6(4) . . ?
F6 P3 F4 94.5(4) . . ?
F3 P3 F5 90.0(3) . . ?
F6 P3 F5 91.1(3) . . ?
F4 P3 F5 89.9(3) . . ?
F3 P3 F1 90.0(3) . . ?
F6 P3 F1 86.9(4) . . ?
F4 P3 F1 178.7(4) . . ?
F5 P3 F1 90.3(3) . . ?
F3 P3 F2 88.6(3) . . ?
F6 P3 F2 90.4(3) . . ?
F4 P3 F2 89.7(3) . . ?
F5 P3 F2 178.5(3) . . ?
F1 P3 F2 90.0(3) . . ?
F12 P4 F10 87.9(6) . . ?
F12 P4 F11 95.0(6) . . ?
F10 P4 F11 176.9(5) . . ?
F12 P4 F7 91.4(5) . . ?
F10 P4 F7 87.9(3) . . ?
F11 P4 F7 91.0(3) . . ?
F12 P4 F8 178.9(5) . . ?
F10 P4 F8 92.3(5) . . ?
F11 P4 F8 84.8(5) . . ?
F7 P4 F8 89.7(4) . . ?
F12 P4 F9 90.8(5) . . ?
F10 P4 F9 91.0(3) . . ?
F11 P4 F9 89.9(3) . . ?
F7 P4 F9 177.5(4) . . ?
F8 P4 F9 88.1(3) . . ?
Cl3 C101 Cl4 113.5(9) . . ?
Cl11 C105 Cl12 111.1(17) . . ?
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 C1 1.818(7) . ?
Rh1 N6 2.104(5) . ?
Rh1 N4 2.121(5) . ?
Rh1 P1 2.2642(19) . ?
Rh1 C2 3.188(6) . ?
Rh1 N2 3.614(6) . ?
Rh2 C51 1.821(8) . ?
Rh2 N16 2.106(5) . ?
Rh2 N14 2.125(6) . ?
Rh2 P2 2.266(2) . ?
Rh2 C52 3.198(7) . ?
Rh2 N12 3.597(5) . ?
P1 C19 1.824(7) . ?
P1 C25 1.829(7) . ?
P1 C31 1.831(7) . ?
P2 C80 1.825(7) . ?
P2 C68 1.833(7) . ?
P2 C74 1.842(7) . ?
O1 C1 1.148(8) . ?
O2 C51 1.138(8) . ?
N6 C4 1.334(8) . ?
N6 N3 1.373(7) . ?
N3 C6 1.371(7) . ?
N3 C2 1.446(8) . ?
N2 C10 1.330(8) . ?
N2 N1 1.384(8) . ?
N1 C12 1.377(8) . ?
N1 C2 1.458(8) . ?
N4 C15 1.329(8) . ?
N4 N5 1.385(7) . ?
N5 C17 1.375(9) . ?
N5 C2 1.433(8) . ?
N16 C54 1.332(8) . ?
N16 N15 1.372(7) . ?
N15 C56 1.370(8) . ?
N15 C52 1.449(8) . ?
N12 C59 1.321(8) . ?
N12 N11 1.372(7) . ?
N11 C61 1.378(8) . ?
N11 C52 1.476(8) . ?
N14 C64 1.335(9) . ?
N14 N13 1.369(7) . ?
N13 C66 1.366(9) . ?
N13 C52 1.437(8) . ?
C3 C4 1.482(9) . ?
C4 C5 1.402(9) . ?
C5 C6 1.380(9) . ?
C6 C7 1.467(9) . ?
C9 C10 1.484(11) . ?
C10 C11 1.415(11) . ?
C11 C12 1.359(10) . ?
C12 C13 1.475(10) . ?
C14 C15 1.470(10) . ?
C15 C16 1.412(10) . ?
C16 C17 1.345(10) . ?
C17 C18 1.486(10) . ?
C19 C20 1.388(9) . ?
C19 C24 1.389(9) . ?
C20 C21 1.397(9) . ?
C21 C22 1.389(11) . ?
C22 C23 1.367(11) . ?
C23 C24 1.386(9) . ?
C25 C30 1.375(9) . ?
C25 C26 1.385(9) . ?
C26 C27 1.391(10) . ?
C27 C28 1.365(12) . ?
C28 C29 1.369(12) . ?
C29 C30 1.370(10) . ?
C31 C32 1.382(10) . ?
C31 C36 1.403(10) . ?
C32 C33 1.395(10) . ?
C33 C34 1.403(13) . ?
C34 C35 1.360(12) . ?
C35 C36 1.396(10) . ?
C53 C54 1.492(9) . ?
C54 C55 1.408(9) . ?
C55 C56 1.363(9) . ?
C56 C57 1.489(10) . ?
C58 C59 1.481(10) . ?
C59 C60 1.394(10) . ?
C60 C61 1.368(10) . ?
C61 C62 1.482(10) . ?
C63 C64 1.503(10) . ?
C64 C65 1.380(10) . ?
C65 C66 1.375(10) . ?
C66 C67 1.480(10) . ?
C68 C69 1.391(10) . ?
C68 C73 1.395(9) . ?
C69 C70 1.394(10) . ?
C70 C71 1.370(11) . ?
C71 C72 1.371(11) . ?
C72 C73 1.409(10) . ?
C74 C79 1.384(10) . ?
C74 C75 1.385(10) . ?
C75 C76 1.395(10) . ?
C76 C77 1.374(12) . ?
C77 C78 1.396(12) . ?
C78 C79 1.396(10) . ?
C80 C85 1.370(10) . ?
C80 C81 1.402(10) . ?
C81 C82 1.394(10) . ?
C82 C83 1.384(12) . ?
C83 C84 1.338(11) . ?
C84 C85 1.394(10) . ?
C100 Cl2 1.743(9) . ?
C100 Cl1 1.769(9) . ?
C102 Cl6 1.703(14) . ?
C102 Cl5 1.770(12) . ?
C103 Cl7 1.660(16) . ?
C103 Cl8 1.661(14) . ?
P3 F3 1.564(6) . ?
P3 F6 1.567(6) . ?
P3 F4 1.572(5) . ?
P3 F5 1.581(5) . ?
P3 F1 1.596(5) . ?
P3 F2 1.603(5) . ?
P4 F12 1.517(7) . ?
P4 F10 1.546(6) . ?
P4 F11 1.554(6) . ?
P4 F7 1.556(5) . ?
P4 F8 1.556(6) . ?
P4 F9 1.601(5) . ?
Cl3 C101 1.713(13) . ?
Cl4 C101 1.722(13) . ?
Cl11 C105 1.775(19) . ?
Cl12 C105 1.776(19) . ?
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 C2 N1 N2 -97.6(5) . . . . ?
Rh2 C52 N11 N12 95.3(5) . . . . ?
