#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:50:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179766 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/62/7006252.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_7006252
loop_
_publ_author_name
'Colquhoun, Howard M.'
'Chan, Yun Fu'
'Cardin, Christine J.'
'Drew, Michael G. B.'
'Gan, Yu'
'Abd El Kader, Kareem'
'White, Terence M.'
_publ_section_title
;
 The oxadiazolyldiazenido(1-) ligand: a remarkably versatile platform
 for the synthesis of heteropolynuclear transition metal complexes.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3864
_journal_page_last               3867
_journal_paper_doi               10.1039/b711166p
_journal_year                    2007
_chemical_formula_sum            'C132 H160 Br2 Cl4 N10 O26 P8 Rh2 W2'
_chemical_formula_weight         3425.60
_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                 108.357(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.2326(15)
_cell_length_b                   26.598(3)
_cell_length_c                   21.292(2)
_cell_measurement_temperature    120(2)
_cell_volume                     7650.1(15)
_computing_cell_refinement       'COLLECT, Bruker-Nonius'
_computing_data_collection       'COLLECT, Bruker-Nonius'
_computing_data_reduction        'DENZO, Bruker-Nonius'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'Bruker-Nonius Kappa System'
_diffrn_measurement_method       '343 frames, counting time 10 s.'
_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  0.1101
_diffrn_reflns_av_sigmaI/netI    0.1568
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            68619
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    2.453
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3452
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.188
_refine_diff_density_min         -1.455
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         17419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1625
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.1200P)²+27.4787P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.2330
_reflns_number_gt                9676
_reflns_number_total             17419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711166p.txt
_cod_data_source_block           9
_cod_original_cell_volume        7650.1(14)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7006252
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
W1 W 0.45678(3) 0.238067(15) 0.917325(19) 0.02391(13) Uani 1 1 d . . .
Rh1 Rh 0.01674(6) 0.01466(3) 0.55565(4) 0.0335(2) Uani 1 1 d . . .
Br2 Br 0.55737(8) 0.31325(4) 0.89205(5) 0.0351(3) Uani 1 1 d . . .
N100 N 0.3914(6) 0.1888(3) 0.9421(4) 0.0296(19) Uani 1 1 d . . .
N101 N 0.3526(7) 0.1573(3) 0.9746(4) 0.031(2) Uani 1 1 d . . .
C102 C 0.2859(8) 0.1251(4) 0.9401(5) 0.034(2) Uani 1 1 d . . .
N103 N 0.2390(8) 0.0913(3) 0.9651(5) 0.048(3) Uani 1 1 d . . .
O106 O 0.2539(5) 0.1225(2) 0.8719(3) 0.0290(16) Uani 1 1 d . . .
N104 N 0.1741(8) 0.0659(3) 0.9118(5) 0.048(3) Uani 1 1 d . . .
C105 C 0.1864(9) 0.0850(4) 0.8583(5) 0.038(3) Uani 1 1 d . . .
C107 C 0.1397(8) 0.0703(4) 0.7910(5) 0.035(3) Uani 1 1 d . . .
C108 C 0.1584(9) 0.0972(4) 0.7410(6) 0.044(3) Uani 1 1 d . . .
H108 H 0.1994 0.1253 0.7507 0.053 Uiso 1 1 calc R . .
C112 C 0.0799(10) 0.0286(5) 0.7734(6) 0.056(4) Uani 1 1 d . . .
H112 H 0.0679 0.0089 0.8061 0.067 Uiso 1 1 calc R . .
C109 C 0.1150(9) 0.0817(4) 0.6758(6) 0.045(3) Uani 1 1 d . . .
H109 H 0.1269 0.1004 0.6421 0.054 Uiso 1 1 calc R . .
C111 C 0.0382(11) 0.0159(5) 0.7087(7) 0.065(4) Uani 1 1 d . . .
H111 H -0.0050 -0.0113 0.6980 0.078 Uiso 1 1 calc R . .
N110 N 0.0572(7) 0.0414(3) 0.6598(4) 0.039(2) Uani 1 1 d . . .
P1 P 0.3142(2) 0.28158(10) 0.83661(13) 0.0284(6) Uani 1 1 d . . .
C2 C 0.3362(8) 0.2811(4) 0.7561(5) 0.032(2) Uani 1 1 d . . .
H2A H 0.2768 0.2918 0.7218 0.039 Uiso 1 1 calc R . .
H2B H 0.3890 0.3044 0.7569 0.039 Uiso 1 1 calc R . .
C3 C 0.3646(8) 0.2279(4) 0.7413(5) 0.033(2) Uani 1 1 d . . .
H3A H 0.3868 0.2291 0.7027 0.039 Uiso 1 1 calc R . .
H3B H 0.3064 0.2067 0.7308 0.039 Uiso 1 1 calc R . .
P4 P 0.4629(2) 0.19960(10) 0.81069(13) 0.0287(6) Uani 1 1 d . . .
C11 C 0.1953(8) 0.2492(4) 0.8227(5) 0.031(2) Uani 1 1 d . . .
C12 C 0.1723(8) 0.2312(4) 0.8778(6) 0.039(3) Uani 1 1 d . . .
H12 H 0.2158 0.2365 0.9201 0.047 Uiso 1 1 calc R . .
C13 C 0.0842(9) 0.2055(5) 0.8693(7) 0.051(3) Uani 1 1 d . . .
H13 H 0.0682 0.1935 0.9057 0.061 Uiso 1 1 calc R . .
C14 C 0.0227(9) 0.1981(5) 0.8077(8) 0.063(4) Uani 1 1 d . . .
H14 H -0.0361 0.1809 0.8026 0.075 Uiso 1 1 calc R . .
C15 C 0.0417(10) 0.2145(6) 0.7521(7) 0.065(4) Uani 1 1 d . . .
H15 H -0.0024 0.2079 0.7103 0.078 Uiso 1 1 calc R . .
C16 C 0.1313(9) 0.2421(5) 0.7597(6) 0.048(3) Uani 1 1 d . . .
H16 H 0.1457 0.2549 0.7231 0.058 Uiso 1 1 calc R . .
C21 C 0.2826(8) 0.3483(4) 0.8426(5) 0.036(3) Uani 1 1 d . . .
C22 C 0.3325(9) 0.3857(4) 0.8201(6) 0.046(3) Uani 1 1 d . . .
H22 H 0.3825 0.3776 0.8023 0.055 Uiso 1 1 calc R . .
C23 C 0.3056(11) 0.4351(5) 0.8248(6) 0.057(4) Uani 1 1 d . . .
H23 H 0.3392 0.4605 0.8109 0.069 Uiso 1 1 calc R . .
C24 C 0.2295(10) 0.4479(5) 0.8499(6) 0.055(3) Uani 1 1 d . . .
H24 H 0.2117 0.4814 0.8516 0.066 Uiso 1 1 calc R . .
C26 C 0.2076(9) 0.3609(4) 0.8687(6) 0.045(3) Uani 1 1 d . . .
H26 H 0.1744 0.3360 0.8840 0.054 Uiso 1 1 calc R . .
C25 C 0.1826(10) 0.4119(5) 0.8714(7) 0.060(4) Uani 1 1 d . . .
H25 H 0.1323 0.4206 0.8886 0.072 Uiso 1 1 calc R . .
C31 C 0.5748(8) 0.2071(4) 0.7867(5) 0.036(3) Uani 1 1 d . . .
C32 C 0.6415(8) 0.1684(4) 0.7941(5) 0.038(3) Uani 1 1 d . . .
H32 H 0.6279 0.1374 0.8095 0.046 Uiso 1 1 calc R . .
C34 C 0.7495(9) 0.2211(5) 0.7561(6) 0.051(3) Uani 1 1 d . . .
H34 H 0.8071 0.2256 0.7450 0.061 Uiso 1 1 calc R . .
C33 C 0.7287(9) 0.1748(5) 0.7791(5) 0.044(3) Uani 1 1 d . . .
H33 H 0.7731 0.1482 0.7843 0.053 Uiso 1 1 calc R . .
C35 C 0.6843(9) 0.2598(5) 0.7501(5) 0.043(3) Uani 1 1 d . . .
H35 H 0.7003 0.2913 0.7373 0.051 Uiso 1 1 calc R . .
C36 C 0.5950(8) 0.2538(4) 0.7623(5) 0.037(3) Uani 1 1 d . . .
H36 H 0.5494 0.2799 0.7547 0.044 Uiso 1 1 calc R . .
C41 C 0.4380(8) 0.1322(4) 0.7958(5) 0.031(2) Uani 1 1 d . . .
C42 C 0.4455(8) 0.0997(4) 0.8468(6) 0.039(3) Uani 1 1 d . . .
H42 H 0.4656 0.1118 0.8899 0.047 Uiso 1 1 calc R . .
C43 C 0.4236(11) 0.0487(4) 0.8358(7) 0.057(4) Uani 1 1 d . . .
H43 H 0.4297 0.0267 0.8708 0.069 Uiso 1 1 calc R . .
C44 C 0.3921(13) 0.0318(5) 0.7701(9) 0.080(5) Uani 1 1 d . . .
H44 H 0.3734 -0.0016 0.7613 0.096 Uiso 1 1 calc R . .
C45 C 0.3885(12) 0.0634(5) 0.7189(8) 0.073(4) Uani 1 1 d . . .
H45 H 0.3724 0.0511 0.6760 0.087 Uiso 1 1 calc R . .
C46 C 0.4093(9) 0.1147(5) 0.7314(5) 0.048(3) Uani 1 1 d . . .
H46 H 0.4037 0.1367 0.6966 0.058 Uiso 1 1 calc R . .
P5 P 0.6145(2) 0.20412(10) 0.99579(13) 0.0275(6) Uani 1 1 d . . .
C6 C 0.6216(8) 0.2257(4) 1.0800(5) 0.032(2) Uani 1 1 d . . .
H6A H 0.6544 0.2001 1.1118 0.039 Uiso 1 1 calc R . .
H6B H 0.6614 0.2560 1.0903 0.039 Uiso 1 1 calc R . .
C7 C 0.5198(7) 0.2364(4) 1.0867(5) 0.030(2) Uani 1 1 d . . .
H7A H 0.5272 0.2512 1.1296 0.035 Uiso 1 1 calc R . .
H7B H 0.4831 0.2053 1.0833 0.035 Uiso 1 1 calc R . .
P8 P 0.4516(2) 0.27993(10) 1.02094(12) 0.0256(6) Uani 1 1 d . . .
C51 C 0.6197(9) 0.1357(4) 1.0056(5) 0.037(3) Uani 1 1 d . . .
C52 C 0.5663(10) 0.1105(4) 1.0391(6) 0.052(3) Uani 1 1 d . . .
H52 H 0.5268 0.1288 1.0583 0.062 Uiso 1 1 calc R . .
C53 C 0.5690(13) 0.0596(5) 1.0452(8) 0.078(5) Uani 1 1 d . . .
H53 H 0.5336 0.0437 1.0696 0.094 Uiso 1 1 calc R . .
C54 C 0.6251(13) 0.0313(5) 1.0149(8) 0.075(5) Uani 1 1 d . . .
H54 H 0.6279 -0.0035 1.0191 0.089 Uiso 1 1 calc R . .
C55 C 0.6749(11) 0.0551(5) 0.9796(7) 0.065(4) Uani 1 1 d . . .
H55 H 0.7130 0.0367 0.9595 0.078 Uiso 1 1 calc R . .
C56 C 0.6696(10) 0.1074(4) 0.9731(6) 0.052(3) Uani 1 1 d . . .
H56 H 0.7008 0.1233 0.9460 0.062 Uiso 1 1 calc R . .
C61 C 0.7412(8) 0.2152(4) 0.9947(5) 0.033(2) Uani 1 1 d . . .
C62 C 0.7600(8) 0.2312(4) 0.9392(5) 0.035(3) Uani 1 1 d . . .
H62 H 0.7077 0.2396 0.9018 0.042 Uiso 1 1 calc R . .
C63 C 0.8572(8) 0.2353(4) 0.9378(6) 0.041(3) Uani 1 1 d . . .
H63 H 0.8695 0.2451 0.8992 0.049 Uiso 1 1 calc R . .
C64 C 0.9336(9) 0.2246(5) 0.9933(6) 0.053(3) Uani 1 1 d . . .
H64 H 0.9985 0.2280 0.9930 0.064 Uiso 1 1 calc R . .
C65 C 0.9150(9) 0.2087(6) 1.0501(7) 0.065(4) Uani 1 1 d . . .
H65 H 0.9676 0.2008 1.0876 0.079 Uiso 1 1 calc R . .
C66 C 0.8204(8) 0.2045(5) 1.0518(6) 0.050(3) Uani 1 1 d . . .
H66 H 0.8084 0.1946 1.0904 0.060 Uiso 1 1 calc R . .
C72 C 0.4860(8) 0.3806(4) 1.0007(5) 0.036(3) Uani 1 1 d . . .
H72 H 0.4506 0.3737 0.9568 0.043 Uiso 1 1 calc R . .
C73 C 0.5163(8) 0.4286(4) 1.0183(6) 0.037(3) Uani 1 1 d . . .
H73 H 0.5011 0.4541 0.9867 0.044 Uiso 1 1 calc R . .
C74 C 0.5700(8) 0.4394(4) 1.0837(6) 0.038(3) Uani 1 1 d . . .
H74 H 0.5905 0.4721 1.0961 0.046 Uiso 1 1 calc R . .
C75 C 0.5924(9) 0.4018(4) 1.1296(6) 0.043(3) Uani 1 1 d . . .
H75 H 0.6290 0.4090 1.1732 0.051 Uiso 1 1 calc R . .
C76 C 0.5604(7) 0.3523(4) 1.1114(5) 0.032(2) Uani 1 1 d . . .
H76 H 0.5755 0.3266 1.1427 0.039 Uiso 1 1 calc R . .
C71 C 0.5060(7) 0.3421(3) 1.0459(5) 0.025(2) Uani 1 1 d . . .
C81 C 0.3341(7) 0.2869(4) 1.0397(5) 0.028(2) Uani 1 1 d . . .
C82 C 0.2905(8) 0.3346(4) 1.0364(6) 0.040(3) Uani 1 1 d . . .
H82 H 0.3191 0.3625 1.0235 0.048 Uiso 1 1 calc R . .
C83 C 0.2051(8) 0.3392(4) 1.0526(6) 0.041(3) Uani 1 1 d . . .
H83 H 0.1757 0.3707 1.0504 0.049 Uiso 1 1 calc R . .
C84 C 0.1618(8) 0.2980(5) 1.0720(5) 0.043(3) Uani 1 1 d . . .
H84 H 0.1042 0.3022 1.0832 0.052 Uiso 1 1 calc R . .
C85 C 0.2028(8) 0.2516(4) 1.0749(5) 0.038(3) Uani 1 1 d . . .
H85 H 0.1724 0.2240 1.0873 0.045 Uiso 1 1 calc R . .
C86 C 0.2894(8) 0.2453(4) 1.0596(5) 0.033(2) Uani 1 1 d . . .
H86 H 0.3181 0.2136 1.0624 0.040 Uiso 1 1 calc R . .
O93 O 0.0053(6) -0.0858(3) 0.4808(4) 0.0409(19) Uani 1 1 d . . .
C92 C 0.0294(9) -0.0930(5) 0.5416(7) 0.049(3) Uani 1 1 d . . .
O91 O 0.0373(6) -0.0585(3) 0.5854(4) 0.0413(19) Uani 1 1 d . . .
C94 C 0.0507(12) -0.1465(5) 0.5672(7) 0.073(4) Uani 1 1 d . . .
H94A H -0.0090 -0.1660 0.5524 0.088 Uiso 1 1 calc R . .
H94B H 0.0746 -0.1461 0.6147 0.088 Uiso 1 1 calc R . .
H94C H 0.0999 -0.1611 0.5506 0.088 Uiso 1 1 calc R . .
C96 C 0.1882(9) 0.0064(4) 0.5129(6) 0.045(3) Uani 1 1 d . . .
O95 O 0.1614(5) 0.0193(3) 0.5627(4) 0.0391(18) Uani 1 1 d . . .
C98 C 0.2970(9) 0.0089(6) 0.5213(7) 0.062(4) Uani 1 1 d . . .
H98A H 0.3281 -0.0219 0.5407 0.075 Uiso 1 1 calc R . .
H98B H 0.3262 0.0365 0.5498 0.075 Uiso 1 1 calc R . .
H98C H 0.3062 0.0136 0.4789 0.075 Uiso 1 1 calc R . .
O97 O 0.1302(5) -0.0087(3) 0.4573(4) 0.0407(19) Uani 1 1 d . . .
C401 C 0.1696(12) 0.6158(5) 0.9043(7) 0.0675(9) Uiso 0.716(4) 1 d P A 1
H40A H 0.1226 0.5984 0.9211 0.081 Uiso 0.716(4) 1 calc PR A 1
H40B H 0.2355 0.6044 0.9295 0.081 Uiso 0.716(4) 1 calc PR A 1
Cl41 Cl 0.1613(4) 0.67715(19) 0.9154(3) 0.0675(9) Uiso 0.716(4) 1 d P A 1
Cl42 Cl 0.1457(4) 0.5998(2) 0.8187(3) 0.0675(9) Uiso 0.716(4) 1 d P A 1
C402 C 0.1696(12) 0.6158(5) 0.9043(7) 0.0675(9) Uiso 0.284(4) 1 d P A 2
H40C H 0.1930 0.5817 0.9026 0.081 Uiso 0.284(4) 1 calc PR A 2
H40D H 0.1035 0.6130 0.9078 0.081 Uiso 0.284(4) 1 calc PR A 2
Cl43 Cl 0.2440(10) 0.6417(5) 0.9787(6) 0.0675(9) Uiso 0.284(4) 1 d P A 2
Cl44 Cl 0.1587(10) 0.6392(5) 0.8380(7) 0.0675(9) Uiso 0.284(4) 1 d P A 2
O100 O 0.1336(10) 0.1512(5) 0.1503(7) 0.108(4) Uani 1 1 d . B 1
H100 H 0.1388 0.1366 0.1176 0.130 Uiso 1 1 calc R B 1
C101 C 0.0804(18) 0.1193(8) 0.1832(10) 0.127(8) Uani 1 1 d . B 1
H10A H 0.1259 0.0964 0.2124 0.152 Uiso 1 1 calc R B 1
H10B H 0.0305 0.1006 0.1507 0.152 Uiso 1 1 calc R B 1
H10C H 0.0497 0.1399 0.2083 0.152 Uiso 1 1 calc R B 1
O300 O 0.4324(13) 0.1383(6) 0.1673(8) 0.146(6) Uiso 1 1 d . C 3
H300 H 0.4449 0.1665 0.1834 0.175 Uiso 1 1 calc R C 3
C301 C 0.504(2) 0.1049(11) 0.2030(15) 0.189(12) Uiso 1 1 d . C 3
H30A H 0.5643 0.1227 0.2237 0.227 Uiso 1 1 calc R C 3
H30B H 0.5149 0.0798 0.1737 0.227 Uiso 1 1 calc R C 3
H30C H 0.4816 0.0890 0.2363 0.227 Uiso 1 1 calc R C 3
O200 O 0.2563(9) 0.0936(4) 0.0992(6) 0.099(4) Uiso 1 1 d . D 4
O201 O 0.3440(12) 0.9742(5) 0.1981(7) 0.129(5) Uiso 1 1 d . E 4
O202 O 0.1740(14) 0.9588(7) 0.2234(9) 0.062(5) Uiso 0.50 1 d P F 4
O203 O 0.2941(13) 0.5916(6) 0.1680(8) 0.151(6) Uiso 1 1 d . G 4
O204 O 0.0871(9) 0.6711(4) 0.2452(6) 0.092(3) Uiso 1 1 d . H 4
O205 O 0.0453(14) 0.9867(6) -0.0796(9) 0.062(5) Uiso 0.50 1 d P I 4
O206 O 0.2207(11) 0.5953(5) 0.3091(7) 0.126(5) Uiso 1 1 d . J 4
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'
W W -0.8490 6.8722 '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'
P P 0.1023 0.0942 '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
N100 W1 P8 84.4(2) . . ?
N100 W1 P1 99.1(3) . . ?
P8 W1 P1 99.09(8) . . ?
N100 W1 P5 88.8(3) . . ?
P8 W1 P5 80.85(8) . . ?
P1 W1 P5 172.07(9) . . ?
N100 W1 P4 97.9(2) . . ?
P8 W1 P4 177.45(9) . . ?
P1 W1 P4 79.56(9) . . ?
P5 W1 P4 100.17(9) . . ?
N100 W1 Br2 174.8(2) . . ?
P8 W1 Br2 90.65(6) . . ?
P1 W1 Br2 83.25(7) . . ?
P5 W1 Br2 88.82(6) . . ?
P4 W1 Br2 87.04(7) . . ?
O91 Rh1 O95 89.6(3) . . ?
O91 Rh1 O93 175.9(3) . 3_556 ?
O95 Rh1 O93 90.2(3) . 3_556 ?
O91 Rh1 O97 90.5(3) . 3_556 ?
O95 Rh1 O97 176.5(3) . 3_556 ?
O93 Rh1 O97 89.6(3) 3_556 3_556 ?
O91 Rh1 N110 91.6(3) . . ?
O95 Rh1 N110 88.2(3) . . ?
O93 Rh1 N110 92.5(3) 3_556 . ?
O97 Rh1 N110 95.3(3) 3_556 . ?
O91 Rh1 Rh1 87.8(2) . 3_556 ?
O95 Rh1 Rh1 88.5(2) . 3_556 ?
O93 Rh1 Rh1 88.1(2) 3_556 3_556 ?
O97 Rh1 Rh1 88.0(2) 3_556 3_556 ?
N110 Rh1 Rh1 176.6(2) . 3_556 ?
N101 N100 W1 166.2(7) . . ?
N100 N101 C102 118.1(8) . . ?
N101 C102 N103 125.6(9) . . ?
N101 C102 O106 124.0(9) . . ?
N103 C102 O106 110.4(9) . . ?
C102 N103 N104 106.8(9) . . ?
C105 O106 C102 103.8(8) . . ?
C105 N104 N103 106.6(9) . . ?
N104 C105 O106 112.3(9) . . ?
N104 C105 C107 128.2(10) . . ?
O106 C105 C107 119.5(9) . . ?
C112 C107 C108 117.5(11) . . ?
C112 C107 C105 123.1(10) . . ?
C108 C107 C105 119.3(10) . . ?
C107 C108 C109 118.9(10) . . ?
C111 C112 C107 120.8(12) . . ?
N110 C109 C108 122.6(11) . . ?
C112 C111 N110 122.1(12) . . ?
C109 N110 C111 118.0(10) . . ?
C109 N110 Rh1 117.3(7) . . ?
C111 N110 Rh1 124.2(8) . . ?
C2 P1 C21 100.8(4) . . ?
C2 P1 C11 105.3(5) . . ?
C21 P1 C11 103.3(5) . . ?
C2 P1 W1 107.4(3) . . ?
C21 P1 W1 124.2(4) . . ?
C11 P1 W1 113.7(3) . . ?
C3 C2 P1 109.4(6) . . ?
C2 C3 P4 113.3(7) . . ?
C31 P4 C41 101.3(5) . . ?
C31 P4 C3 103.9(5) . . ?
C41 P4 C3 101.8(5) . . ?
C31 P4 W1 119.2(4) . . ?
C41 P4 W1 119.6(3) . . ?
C3 P4 W1 108.8(3) . . ?
C16 C11 C12 120.8(10) . . ?
C16 C11 P1 121.0(8) . . ?
C12 C11 P1 118.2(9) . . ?
C13 C12 C11 120.0(11) . . ?
C14 C13 C12 118.9(12) . . ?
C13 C14 C15 123.6(13) . . ?
C14 C15 C16 118.4(12) . . ?
C11 C16 C15 118.2(11) . . ?
C22 C21 C26 120.4(10) . . ?
C22 C21 P1 120.0(8) . . ?
C26 C21 P1 119.6(8) . . ?
C23 C22 C21 118.0(11) . . ?
C22 C23 C24 121.9(12) . . ?
C25 C24 C23 119.5(12) . . ?
C21 C26 C25 118.9(11) . . ?
C24 C25 C26 121.3(12) . . ?
C32 C31 C36 119.2(10) . . ?
C32 C31 P4 121.1(8) . . ?
C36 C31 P4 119.7(8) . . ?
C31 C32 C33 121.3(11) . . ?
C35 C34 C33 119.2(11) . . ?
C34 C33 C32 119.6(11) . . ?
C34 C35 C36 122.1(11) . . ?
C35 C36 C31 118.5(10) . . ?
C42 C41 C46 119.9(10) . . ?
C42 C41 P4 121.2(8) . . ?
C46 C41 P4 118.8(8) . . ?
C41 C42 C43 121.7(11) . . ?
C42 C43 C44 117.6(12) . . ?
C45 C44 C43 121.2(13) . . ?
C44 C45 C46 119.7(13) . . ?
C41 C46 C45 119.7(12) . . ?
C61 P5 C51 99.0(5) . . ?
C61 P5 C6 101.9(5) . . ?
C51 P5 C6 102.1(5) . . ?
C61 P5 W1 127.7(4) . . ?
C51 P5 W1 115.5(4) . . ?
C6 P5 W1 107.3(3) . . ?
C7 C6 P5 112.5(7) . . ?
C6 C7 P8 109.6(6) . . ?
C71 P8 C7 105.9(5) . . ?
C71 P8 C81 100.1(4) . . ?
C7 P8 C81 101.2(4) . . ?
C71 P8 W1 122.2(3) . . ?
C7 P8 W1 103.7(3) . . ?
C81 P8 W1 121.2(3) . . ?
C52 C51 C56 117.3(10) . . ?
C52 C51 P5 122.4(8) . . ?
C56 C51 P5 119.9(9) . . ?
C51 C52 C53 122.2(12) . . ?
C52 C53 C54 119.8(13) . . ?
C55 C54 C53 119.0(13) . . ?
C54 C55 C56 120.2(13) . . ?
C51 C56 C55 121.1(12) . . ?
C62 C61 C66 119.5(10) . . ?
C62 C61 P5 121.6(9) . . ?
C66 C61 P5 118.8(8) . . ?
C61 C62 C63 120.7(11) . . ?
C64 C63 C62 119.4(10) . . ?
C63 C64 C65 120.2(11) . . ?
C66 C65 C64 120.7(12) . . ?
C65 C66 C61 119.5(11) . . ?
C71 C72 C73 121.9(10) . . ?
C72 C73 C74 119.6(10) . . ?
C75 C74 C73 119.8(10) . . ?
C74 C75 C76 120.4(11) . . ?
C71 C76 C75 119.2(10) . . ?
C72 C71 C76 119.1(9) . . ?
C72 C71 P8 119.6(8) . . ?
C76 C71 P8 121.1(7) . . ?
C86 C81 C82 119.4(9) . . ?
C86 C81 P8 120.9(8) . . ?
C82 C81 P8 119.7(8) . . ?
C83 C82 C81 118.9(11) . . ?
C82 C83 C84 121.2(11) . . ?
C85 C84 C83 120.6(10) . . ?
C84 C85 C86 120.2(10) . . ?
C81 C86 C85 119.8(10) . . ?
C92 O93 Rh1 120.1(7) . 3_556 ?
O93 C92 O91 125.0(11) . . ?
O93 C92 C94 118.5(11) . . ?
O91 C92 C94 116.5(12) . . ?
C92 O91 Rh1 119.0(8) . . ?
O97 C96 O95 125.3(10) . . ?
O97 C96 C98 117.7(10) . . ?
O95 C96 C98 116.9(11) . . ?
C96 O95 Rh1 118.9(7) . . ?
C96 O97 Rh1 119.3(7) . 3_556 ?
Cl41 C401 Cl42 112.2(8) . . ?
Cl44 C402 Cl43 122.8(11) . . ?
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
W1 N100 1.781(8) . ?
W1 P8 2.493(2) . ?
W1 P1 2.493(3) . ?
W1 P5 2.506(3) . ?
W1 P4 2.517(2) . ?
W1 Br2 2.6121(11) . ?
Rh1 O91 2.038(7) . ?
Rh1 O95 2.021(7) . ?
Rh1 O93 2.031(8) 3_556 ?
Rh1 O97 2.028(7) 3_556 ?
Rh1 N110 2.225(8) . ?
Rh1 Rh1 2.3956(16) 3_556 ?
N100 N101 1.314(11) . ?
N101 C102 1.318(13) . ?
C102 N103 1.325(13) . ?
C102 O106 1.380(12) . ?
N103 N104 1.393(13) . ?
O106 C105 1.352(12) . ?
N104 C105 1.309(13) . ?
C105 C107 1.430(15) . ?
C107 C112 1.375(15) . ?
C107 C108 1.377(15) . ?
C108 C109 1.393(15) . ?
C112 C111 1.360(17) . ?
C109 N110 1.330(14) . ?
C111 N110 1.339(15) . ?
P1 C2 1.836(9) . ?
P1 C21 1.846(10) . ?
P1 C11 1.838(11) . ?
C2 C3 1.531(14) . ?
C3 P4 1.845(10) . ?
P4 C31 1.830(11) . ?
P4 C41 1.835(10) . ?
C11 C16 1.376(15) . ?
C11 C12 1.398(14) . ?
C12 C13 1.389(16) . ?
C13 C14 1.341(18) . ?
C14 C15 1.367(18) . ?
C15 C16 1.436(18) . ?
C21 C22 1.391(15) . ?
C21 C26 1.390(14) . ?
C22 C23 1.381(16) . ?
C23 C24 1.391(17) . ?
C24 C25 1.328(17) . ?
C26 C25 1.409(16) . ?
C31 C32 1.375(15) . ?
C31 C36 1.410(15) . ?
C32 C33 1.387(15) . ?
C34 C35 1.366(17) . ?
C34 C33 1.391(17) . ?
C35 C36 1.385(15) . ?
C41 C42 1.367(15) . ?
C41 C46 1.382(14) . ?
C42 C43 1.394(15) . ?
C43 C44 1.40(2) . ?
C44 C45 1.37(2) . ?
C45 C46 1.401(17) . ?
P5 C61 1.835(10) . ?
P5 C51 1.832(10) . ?
P5 C6 1.854(10) . ?
C6 C7 1.528(13) . ?
C7 P8 1.839(10) . ?
P8 C71 1.833(10) . ?
P8 C81 1.846(10) . ?
C51 C52 1.370(15) . ?
C51 C56 1.363(15) . ?
C52 C53 1.359(16) . ?
C53 C54 1.394(19) . ?
C54 C55 1.343(19) . ?
C55 C56 1.399(17) . ?
C61 C62 1.360(14) . ?
C61 C66 1.401(15) . ?
C62 C63 1.397(15) . ?
C63 C64 1.360(16) . ?
C64 C65 1.384(17) . ?
C65 C66 1.363(16) . ?
C72 C71 1.372(14) . ?
C72 C73 1.362(14) . ?
C73 C74 1.392(15) . ?
C74 C75 1.363(15) . ?
C75 C76 1.409(15) . ?
C76 C71 1.390(14) . ?
C81 C86 1.407(14) . ?
C81 C82 1.404(14) . ?
C82 C83 1.368(14) . ?
C83 C84 1.383(15) . ?
C84 C85 1.359(15) . ?
C85 C86 1.381(15) . ?
O93 C92 1.245(14) . ?
O93 Rh1 2.031(8) 3_556 ?
C92 O91 1.290(14) . ?
C92 C94 1.518(18) . ?
C96 O97 1.276(14) . ?
C96 O95 1.281(12) . ?
C96 C98 1.503(15) . ?
O97 Rh1 2.028(7) 3_556 ?
C401 Cl41 1.659(14) . ?
C401 Cl42 1.796(15) . ?
C402 Cl44 1.505(18) . ?
C402 Cl43 1.75(2) . ?
O100 C101 1.46(2) . ?
O300 C301 1.38(3) . ?
