#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/28/4072855.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_4072855
loop_
_publ_author_name
'Hernandez-Gruel, Marc A. F.'
'Lahoz, Fernando J.'
'Dobrinovich, Isabel T.'
'Modrego, F. Javier'
'Oro, Luis A.'
'Pérez-Torrente, Jesús J.'
_publ_section_title
;
 Reversible Opening of the Triangular Structure of a Sulfido-Bridged
 ZrRh2Early−Late Heterobimetallic Complex Induced by
 Bis-(diphenylphosphino)methane
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2616
_journal_paper_doi               10.1021/om061092p
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C78 H86 O2 P4 Rh2 S2 Zr, 2.5 (C7 H8)'
_chemical_formula_sum            'C95.5 H106 O2 P4 Rh2 S2 Zr'
_chemical_formula_weight         1770.84
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.010(2)
_cell_angle_beta                 99.872(2)
_cell_angle_gamma                101.853(2)
_cell_formula_units_Z            2
_cell_length_a                   13.5217(13)
_cell_length_b                   14.9233(14)
_cell_length_c                   23.258(2)
_cell_measurement_reflns_used    2893
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.16
_cell_measurement_theta_min      2.31
_cell_volume                     4464.5(7)
_computing_cell_refinement       'SAINT+ v. 6.01 (Bruker AXS, 2000)'
_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT+ v. 6.01 (Bruker AXS, 2000)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, SHELXTLv6.12, BrukerAXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.1287
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26189
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    SADABS: Area-Detector Absorption Correction. (1996)  Bruker-AXS
    within SAINT+ package, v. 6.01.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1834
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.135
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     891
_refine_ls_number_reflns         17167
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0845P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1882
_reflns_number_gt                10809
_reflns_number_total             17167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om061092psi20061206_020733.cif
_cod_data_source_block           compdound_3
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C95.50 H106 O2 P4 Rh2 S2 Zr'
_cod_database_code               4072855
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.19407(5) 0.21581(4) 0.69103(3) 0.02294(17) Uani 1 1 d . . .
Rh1 Rh 0.24740(4) 0.44295(3) 0.70765(2) 0.02055(14) Uani 1 1 d . . .
Rh2 Rh 0.20485(4) 0.59586(3) 0.76939(2) 0.02136(14) Uani 1 1 d . . .
P1 P 0.34212(13) 0.53738(11) 0.65525(8) 0.0216(4) Uani 1 1 d . . .
P2 P 0.29700(13) 0.71047(11) 0.72504(8) 0.0239(4) Uani 1 1 d . . .
P3 P 0.05431(13) 0.63806(12) 0.78629(8) 0.0265(4) Uani 1 1 d . . .
P4 P 0.22334(14) 0.65146(13) 0.86988(8) 0.0286(4) Uani 1 1 d . . .
S1 S 0.30223(13) 0.33284(11) 0.65026(8) 0.0255(4) Uani 1 1 d . . .
S2 S 0.14186(13) 0.33315(11) 0.75293(8) 0.0272(4) Uani 1 1 d . . .
O1 O 0.0596(3) 0.4980(3) 0.6560(2) 0.0307(11) Uani 1 1 d . . .
O2 O 0.4000(4) 0.5362(3) 0.8131(2) 0.0402(13) Uani 1 1 d . . .
C1 C 0.1057(5) 0.0746(4) 0.6132(3) 0.0301(17) Uani 1 1 d . . .
H1 H 0.1394 0.0246 0.6133 0.036 Uiso 1 1 calc R . .
C2 C 0.1202(5) 0.1450(4) 0.5784(3) 0.0232(15) Uani 1 1 d . . .
C3 C 0.0545(5) 0.2048(4) 0.5927(3) 0.0249(15) Uani 1 1 d . . .
H3 H 0.0502 0.2600 0.5770 0.030 Uiso 1 1 calc R . .
C4 C -0.0028(5) 0.1697(4) 0.6336(3) 0.0257(16) Uani 1 1 d . . .
C5 C 0.0322(5) 0.0903(4) 0.6485(3) 0.0283(16) Uani 1 1 d . . .
H5 H 0.0106 0.0541 0.6769 0.034 Uiso 1 1 calc R . .
C6 C 0.1755(5) 0.1435(4) 0.5274(3) 0.0297(17) Uani 1 1 d . . .
C7 C 0.2803(6) 0.1176(5) 0.5434(4) 0.043(2) Uani 1 1 d . . .
H7A H 0.3284 0.1683 0.5719 0.065 Uiso 1 1 calc R . .
H7B H 0.3082 0.1075 0.5076 0.065 Uiso 1 1 calc R . .
H7C H 0.2710 0.0608 0.5609 0.065 Uiso 1 1 calc R . .
C8 C 0.1962(6) 0.2376(5) 0.5042(3) 0.0369(18) Uani 1 1 d . . .
H8A H 0.1307 0.2554 0.4925 0.055 Uiso 1 1 calc R . .
H8B H 0.2289 0.2311 0.4699 0.055 Uiso 1 1 calc R . .
H8C H 0.2420 0.2854 0.5355 0.055 Uiso 1 1 calc R . .
C9 C 0.1036(7) 0.0725(5) 0.4760(3) 0.046(2) Uani 1 1 d . . .
H9A H 0.0907 0.0110 0.4878 0.069 Uiso 1 1 calc R . .
H9B H 0.1362 0.0704 0.4415 0.069 Uiso 1 1 calc R . .
H9C H 0.0380 0.0909 0.4659 0.069 Uiso 1 1 calc R . .
C10 C -0.1002(5) 0.1950(5) 0.6467(3) 0.0311(17) Uani 1 1 d . . .
C11 C -0.1180(6) 0.1782(5) 0.7073(3) 0.042(2) Uani 1 1 d . . .
H11A H -0.1189 0.1133 0.7110 0.063 Uiso 1 1 calc R . .
H11B H -0.1842 0.1914 0.7126 0.063 Uiso 1 1 calc R . .
H11C H -0.0623 0.2191 0.7377 0.063 Uiso 1 1 calc R . .
C12 C -0.1921(6) 0.1329(6) 0.6008(4) 0.050(2) Uani 1 1 d . . .
H12A H -0.1800 0.1381 0.5609 0.074 Uiso 1 1 calc R . .
H12B H -0.2554 0.1528 0.6055 0.074 Uiso 1 1 calc R . .
H12C H -0.1994 0.0682 0.6069 0.074 Uiso 1 1 calc R . .
C13 C -0.0996(6) 0.2967(5) 0.6419(4) 0.044(2) Uani 1 1 d . . .
H13A H -0.0396 0.3371 0.6695 0.066 Uiso 1 1 calc R . .
H13B H -0.1630 0.3109 0.6517 0.066 Uiso 1 1 calc R . .
H13C H -0.0959 0.3069 0.6015 0.066 Uiso 1 1 calc R . .
C14 C 0.3132(5) 0.1053(5) 0.7070(3) 0.0310(17) Uani 1 1 d . . .
H14 H 0.3218 0.0725 0.6713 0.037 Uiso 1 1 calc R . .
C15 C 0.3784(5) 0.1891(5) 0.7389(3) 0.0335(18) Uani 1 1 d . . .
C16 C 0.3339(6) 0.2149(5) 0.7863(3) 0.0347(18) Uani 1 1 d . . .
H16 H 0.3599 0.2708 0.8139 0.042 Uiso 1 1 calc R . .
C17 C 0.2437(6) 0.1458(5) 0.7879(3) 0.0342(18) Uani 1 1 d . . .
C18 C 0.2320(5) 0.0780(4) 0.7377(3) 0.0291(17) Uani 1 1 d . . .
H18 H 0.1787 0.0230 0.7263 0.035 Uiso 1 1 calc R . .
C19 C 0.4877(6) 0.2322(5) 0.7334(4) 0.044(2) Uani 1 1 d . . .
C20 C 0.5023(6) 0.2196(6) 0.6693(4) 0.058(3) Uani 1 1 d . . .
H20A H 0.4706 0.1555 0.6502 0.087 Uiso 1 1 calc R . .
H20B H 0.5762 0.2333 0.6687 0.087 Uiso 1 1 calc R . .
H20C H 0.4696 0.2620 0.6479 0.087 Uiso 1 1 calc R . .
C21 C 0.5581(7) 0.1814(6) 0.7694(5) 0.067(3) Uani 1 1 d . . .
H21A H 0.5511 0.1906 0.8108 0.100 Uiso 1 1 calc R . .
H21B H 0.6300 0.2063 0.7670 0.100 Uiso 1 1 calc R . .
H21C H 0.5383 0.1150 0.7534 0.100 Uiso 1 1 calc R . .
C22 C 0.5203(6) 0.3342(5) 0.7600(4) 0.059(3) Uani 1 1 d . . .
H22A H 0.4723 0.3674 0.7404 0.088 Uiso 1 1 calc R . .
H22B H 0.5901 0.3599 0.7543 0.088 Uiso 1 1 calc R . .
H22C H 0.5198 0.3413 0.8024 0.088 Uiso 1 1 calc R . .
C23 C 0.1884(6) 0.1357(5) 0.8384(3) 0.0390(19) Uani 1 1 d . . .
C24 C 0.2140(8) 0.0546(6) 0.8676(4) 0.063(3) Uani 1 1 d . . .
H24A H 0.1895 0.0550 0.9049 0.094 Uiso 1 1 calc R . .
H24B H 0.2888 0.0608 0.8755 0.094 Uiso 1 1 calc R . .
H24C H 0.1800 -0.0039 0.8411 0.094 Uiso 1 1 calc R . .
C25 C 0.2255(8) 0.2218(6) 0.8841(4) 0.065(3) Uani 1 1 d . . .
H25A H 0.2153 0.2758 0.8657 0.098 Uiso 1 1 calc R . .
H25B H 0.2990 0.2295 0.9006 0.098 Uiso 1 1 calc R . .
H25C H 0.1864 0.2164 0.9158 0.098 Uiso 1 1 calc R . .
C26 C 0.0729(7) 0.1192(6) 0.8185(4) 0.061(3) Uani 1 1 d . . .
H26A H 0.0562 0.1722 0.8012 0.092 Uiso 1 1 calc R . .
H26B H 0.0400 0.1119 0.8526 0.092 Uiso 1 1 calc R . .
H26C H 0.0476 0.0627 0.7889 0.092 Uiso 1 1 calc R . .
C27 C 0.3218(5) 0.5334(4) 0.7829(3) 0.0241(15) Uani 1 1 d . . .
C28 C 0.1311(5) 0.5130(4) 0.6941(3) 0.0238(15) Uani 1 1 d . . .
C29 C 0.3904(5) 0.6592(4) 0.6928(3) 0.0232(15) Uani 1 1 d . . .
H29A H 0.4505 0.6623 0.7246 0.028 Uiso 1 1 calc R . .
H29B H 0.4150 0.6973 0.6639 0.028 Uiso 1 1 calc R . .
C30 C 0.2689(5) 0.5427(4) 0.5832(3) 0.0233(15) Uani 1 1 d . . .
C31 C 0.2950(5) 0.6162(5) 0.5524(3) 0.0306(17) Uani 1 1 d . . .
H31 H 0.3542 0.6648 0.5690 0.037 Uiso 1 1 calc R . .
C32 C 0.2365(6) 0.6189(5) 0.4987(3) 0.0348(18) Uani 1 1 d . . .
H32 H 0.2547 0.6695 0.4785 0.042 Uiso 1 1 calc R . .
C33 C 0.1508(6) 0.5480(5) 0.4739(3) 0.0369(18) Uani 1 1 d . . .
H33 H 0.1098 0.5499 0.4368 0.044 Uiso 1 1 calc R . .
C34 C 0.1258(6) 0.4762(5) 0.5027(3) 0.0362(18) Uani 1 1 d . . .
H34 H 0.0675 0.4272 0.4851 0.043 Uiso 1 1 calc R . .
C35 C 0.1826(5) 0.4720(5) 0.5568(3) 0.0298(16) Uani 1 1 d . . .
H35 H 0.1631 0.4207 0.5763 0.036 Uiso 1 1 calc R . .
C36 C 0.4643(5) 0.5142(4) 0.6415(3) 0.0257(16) Uani 1 1 d . . .
C37 C 0.5468(5) 0.5265(5) 0.6886(3) 0.0334(18) Uani 1 1 d . . .
H37 H 0.5394 0.5468 0.7276 0.040 Uiso 1 1 calc R . .
C38 C 0.6397(6) 0.5095(5) 0.6789(4) 0.042(2) Uani 1 1 d . . .
H38 H 0.6959 0.5191 0.7115 0.050 Uiso 1 1 calc R . .
C39 C 0.6525(6) 0.4791(5) 0.6235(4) 0.045(2) Uani 1 1 d . . .
H39 H 0.7169 0.4675 0.6178 0.054 Uiso 1 1 calc R . .
C40 C 0.5734(6) 0.4657(6) 0.5770(4) 0.048(2) Uani 1 1 d . . .
H40 H 0.5826 0.4457 0.5384 0.057 Uiso 1 1 calc R . .
C41 C 0.4754(6) 0.4815(5) 0.5854(3) 0.0349(18) Uani 1 1 d . . .
H41 H 0.4189 0.4696 0.5529 0.042 Uiso 1 1 calc R . .
C42 C 0.2385(5) 0.7583(4) 0.6625(3) 0.0281(16) Uani 1 1 d . . .
C43 C 0.1352(5) 0.7260(5) 0.6378(3) 0.0322(17) Uani 1 1 d . . .
H43 H 0.0938 0.6816 0.6551 0.039 Uiso 1 1 calc R . .
C44 C 0.0911(6) 0.7568(5) 0.5889(3) 0.042(2) Uani 1 1 d . . .
H44 H 0.0199 0.7329 0.5723 0.050 Uiso 1 1 calc R . .
C45 C 0.1479(7) 0.8210(5) 0.5637(3) 0.042(2) Uani 1 1 d . . .
H45 H 0.1160 0.8422 0.5300 0.050 Uiso 1 1 calc R . .
C46 C 0.2520(6) 0.8557(5) 0.5869(4) 0.042(2) Uani 1 1 d . . .
H46 H 0.2919 0.9006 0.5693 0.051 Uiso 1 1 calc R . .
C47 C 0.2972(6) 0.8244(5) 0.6360(3) 0.0366(18) Uani 1 1 d . . .
H47 H 0.3688 0.8477 0.6520 0.044 Uiso 1 1 calc R . .
C48 C 0.3817(5) 0.8128(4) 0.7742(3) 0.0297(17) Uani 1 1 d . . .
C49 C 0.3584(6) 0.9002(5) 0.7761(3) 0.0388(19) Uani 1 1 d . . .
H49 H 0.2991 0.9082 0.7507 0.047 Uiso 1 1 calc R . .
C50 C 0.4231(7) 0.9751(5) 0.8157(4) 0.047(2) Uani 1 1 d . . .
H50 H 0.4075 1.0344 0.8166 0.057 Uiso 1 1 calc R . .
C51 C 0.5066(6) 0.9659(5) 0.8524(4) 0.045(2) Uani 1 1 d . . .
H51 H 0.5513 1.0187 0.8777 0.054 Uiso 1 1 calc R . .
C52 C 0.5272(6) 0.8809(5) 0.8533(4) 0.046(2) Uani 1 1 d . . .
H52 H 0.5849 0.8739 0.8806 0.055 Uiso 1 1 calc R . .
C53 C 0.4646(6) 0.8040(5) 0.8148(3) 0.0357(18) Uani 1 1 d . . .
H53 H 0.4792 0.7446 0.8164 0.043 Uiso 1 1 calc R . .
C54 C 0.1189(5) 0.7121(5) 0.8571(3) 0.0343(18) Uani 1 1 d . . .
H54A H 0.1438 0.7778 0.8531 0.041 Uiso 1 1 calc R . .
H54B H 0.0759 0.7077 0.8875 0.041 Uiso 1 1 calc R . .
C55 C -0.0508(5) 0.5549(5) 0.8031(3) 0.0299(16) Uani 1 1 d . . .
C56 C -0.0582(6) 0.4622(5) 0.7906(3) 0.042(2) Uani 1 1 d . . .
H56 H -0.0076 0.4411 0.7724 0.050 Uiso 1 1 calc R . .
C57 C -0.1368(6) 0.3976(6) 0.8036(4) 0.049(2) Uani 1 1 d . . .
H57 H -0.1405 0.3331 0.7940 0.059 Uiso 1 1 calc R . .
C58 C -0.2093(7) 0.4275(7) 0.8305(4) 0.058(3) Uani 1 1 d . . .
H58 H -0.2632 0.3841 0.8402 0.070 Uiso 1 1 calc R . .
C59 C -0.2033(7) 0.5207(7) 0.8431(4) 0.061(3) Uani 1 1 d . . .
H59 H -0.2538 0.5414 0.8615 0.074 Uiso 1 1 calc R . .
C60 C -0.1257(6) 0.5851(6) 0.8296(4) 0.047(2) Uani 1 1 d . . .
H60 H -0.1232 0.6495 0.8384 0.057 Uiso 1 1 calc R . .
C61 C -0.0147(5) 0.7063(5) 0.7417(3) 0.0309(17) Uani 1 1 d . . .
C62 C 0.0133(7) 0.8018(6) 0.7494(4) 0.051(2) Uani 1 1 d . . .
H62 H 0.0693 0.8343 0.7803 0.061 Uiso 1 1 calc R . .
C63 C -0.0375(9) 0.8501(6) 0.7135(4) 0.072(3) Uani 1 1 d . . .
H63 H -0.0179 0.9160 0.7199 0.087 Uiso 1 1 calc R . .
C64 C -0.1185(7) 0.8033(6) 0.6673(4) 0.056(2) Uani 1 1 d . . .
H64 H -0.1548 0.8371 0.6425 0.067 Uiso 1 1 calc R . .
C65 C -0.1452(6) 0.7091(6) 0.6580(4) 0.052(2) Uani 1 1 d . . .
H65 H -0.1982 0.6767 0.6255 0.063 Uiso 1 1 calc R . .
C66 C -0.0952(6) 0.6602(6) 0.6958(4) 0.043(2) Uani 1 1 d . . .
H66 H -0.1165 0.5944 0.6902 0.051 Uiso 1 1 calc R . .
C67 C 0.1825(6) 0.5696(5) 0.9184(3) 0.0359(18) Uani 1 1 d . . .
C68 C 0.1518(6) 0.4758(5) 0.8971(4) 0.0395(19) Uani 1 1 d . . .
H68 H 0.1566 0.4527 0.8580 0.047 Uiso 1 1 calc R . .
C69 C 0.1142(7) 0.4158(6) 0.9331(4) 0.053(2) Uani 1 1 d . . .
H69 H 0.0940 0.3510 0.9188 0.063 Uiso 1 1 calc R . .
C70 C 0.1055(8) 0.4486(7) 0.9898(4) 0.063(3) Uani 1 1 d . . .
H70 H 0.0779 0.4065 1.0137 0.075 Uiso 1 1 calc R . .
C71 C 0.1367(8) 0.5423(7) 1.0118(4) 0.065(3) Uani 1 1 d . . .
H71 H 0.1319 0.5649 1.0510 0.078 Uiso 1 1 calc R . .
C72 C 0.1755(7) 0.6041(6) 0.9756(4) 0.052(2) Uani 1 1 d . . .
H72 H 0.1969 0.6689 0.9901 0.062 Uiso 1 1 calc R . .
C73 C 0.3319(6) 0.7331(5) 0.9206(3) 0.0322(17) Uani 1 1 d . . .
C74 C 0.4166(6) 0.7010(5) 0.9410(4) 0.046(2) Uani 1 1 d . . .
H74 H 0.4191 0.6392 0.9269 0.055 Uiso 1 1 calc R . .
C75 C 0.4994(7) 0.7579(6) 0.9823(4) 0.066(3) Uani 1 1 d . . .
H75 H 0.5588 0.7355 0.9958 0.079 Uiso 1 1 calc R . .
C76 C 0.4947(7) 0.8455(7) 1.0032(4) 0.067(3) Uani 1 1 d . . .
H76 H 0.5495 0.8837 1.0328 0.080 Uiso 1 1 calc R . .
C77 C 0.4116(7) 0.8789(6) 0.9819(4) 0.067(3) Uani 1 1 d . . .
H77 H 0.4102 0.9413 0.9953 0.081 Uiso 1 1 calc R . .
C78 C 0.3293(6) 0.8227(5) 0.9409(4) 0.051(2) Uani 1 1 d . . .
H78 H 0.2710 0.8460 0.9268 0.061 Uiso 1 1 calc R . .
C80 C 0.4790(9) 0.5195(12) 1.0274(6) 0.062(5) Uiso 0.50 1 d PD . .
C81 C 0.4131(7) 0.4639(7) 0.9747(4) 0.070(3) Uiso 1 1 d D . .
C82 C 0.4454(11) 0.4439(13) 0.9246(6) 0.070(6) Uiso 0.50 1 d PD . .
C83 C 0.5536(10) 0.4572(10) 0.9234(6) 0.130(5) Uiso 1 1 d D . .
C84 C 0.6202(11) 0.5138(14) 0.9755(7) 0.080(6) Uiso 0.50 1 d PD . .
C85 C 0.8709(10) 0.8368(9) 0.8875(8) 0.092(7) Uiso 0.50 1 d PGD . .
C86 C 0.8015(13) 0.8096(10) 0.8333(6) 0.082(7) Uiso 0.50 1 d PG . .
C87 C 0.7086(11) 0.7451(11) 0.8287(6) 0.091(7) Uiso 0.50 1 d PG . .
C88 C 0.6852(10) 0.7078(9) 0.8782(8) 0.090(7) Uiso 0.50 1 d PG . .
C89 C 0.7546(13) 0.7350(11) 0.9324(6) 0.081(6) Uiso 0.50 1 d PG . .
C90 C 0.8475(12) 0.7995(11) 0.9370(6) 0.108(9) Uiso 0.50 1 d PG . .
C91 C 0.9771(18) 0.893(2) 0.9058(16) 0.172(14) Uiso 0.50 1 d PD . .
C92 C 0.8324(13) 0.1281(12) 0.9110(6) 0.103(8) Uiso 0.50 1 d PG . .
C93 C 0.7960(10) 0.0446(10) 0.9298(7) 0.077(6) Uiso 0.50 1 d PG . .
C94 C 0.8419(14) 0.0276(9) 0.9847(8) 0.109(9) Uiso 0.50 1 d PG . .
C95 C 0.9241(14) 0.0942(14) 1.0206(6) 0.121(10) Uiso 0.50 1 d PG . .
C96 C 0.9605(11) 0.1777(11) 1.0017(8) 0.118(9) Uiso 0.50 1 d PG . .
C97 C 0.9147(14) 0.1947(9) 0.9469(9) 0.099(8) Uiso 0.50 1 d PG . .
C98 C 0.799(2) 0.142(2) 0.8609(14) 0.129(10) Uiso 0.50 1 d P . .
C101 C 0.5024(11) 0.7919(11) 0.5163(6) 0.095(8) Uiso 0.539(17) 1 d PG A 1
C102 C 0.5508(12) 0.7452(8) 0.5570(8) 0.062(6) Uiso 0.539(17) 1 d PG A 1
C103 C 0.5925(12) 0.7897(10) 0.6151(7) 0.088(8) Uiso 0.539(17) 1 d PG A 1
C104 C 0.5859(12) 0.8808(10) 0.6323(7) 0.081(7) Uiso 0.539(17) 1 d PG A 1
C105 C 0.5376(14) 0.9274(8) 0.5916(9) 0.095(17) Uiso 0.539(17) 1 d PG A 1
C106 C 0.4958(13) 0.8830(11) 0.5336(8) 0.100(8) Uiso 0.539(17) 1 d PG A 1
C111 C 0.5729(16) 0.7744(9) 0.5954(9) 0.094(10) Uiso 0.461(17) 1 d PG A 2
C112 C 0.5323(15) 0.8317(14) 0.5594(7) 0.086(9) Uiso 0.461(17) 1 d PG A 2
C113 C 0.5353(16) 0.9231(13) 0.5829(9) 0.13(3) Uiso 0.461(17) 1 d PG A 2
C114 C 0.5790(15) 0.9570(9) 0.6424(9) 0.080(8) Uiso 0.461(17) 1 d PG A 2
C115 C 0.6197(12) 0.8997(12) 0.6784(7) 0.067(7) Uiso 0.461(17) 1 d PG A 2
C116 C 0.6166(15) 0.8083(11) 0.6549(9) 0.082(8) Uiso 0.461(17) 1 d PG 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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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
S2 Zr1 S1 91.87(6) . .
S2 Zr1 C5 105.92(17) . .
S1 Zr1 C5 134.32(17) . .
S2 Zr1 C1 136.95(17) . .
S1 Zr1 C1 111.35(17) . .
C5 Zr1 C1 32.8(2) . .
S2 Zr1 C18 116.50(17) . .
S1 Zr1 C18 131.47(17) . .
C5 Zr1 C18 77.2(2) . .
C1 Zr1 C18 74.9(2) . .
S2 Zr1 C14 136.10(17) . .
S1 Zr1 C14 99.87(17) . .
C5 Zr1 C14 95.6(2) . .
C1 Zr1 C14 76.8(2) . .
C18 Zr1 C14 32.5(2) . .
S2 Zr1 C17 86.80(17) . .
S1 Zr1 C17 128.12(17) . .
C5 Zr1 C17 95.2(2) . .
C1 Zr1 C17 104.1(2) . .
C18 Zr1 C17 31.6(2) . .
C14 Zr1 C17 52.9(2) . .
S2 Zr1 C2 129.08(16) . .
S1 Zr1 C2 82.99(14) . .
C5 Zr1 C2 53.0(2) . .
C1 Zr1 C2 31.4(2) . .
C18 Zr1 C2 103.8(2) . .
C14 Zr1 C2 94.5(2) . .
C17 Zr1 C2 134.6(2) . .
S2 Zr1 C16 85.74(17) . .
S1 Zr1 C16 96.71(16) . .
C5 Zr1 C16 125.7(2) . .
C1 Zr1 C16 124.5(2) . .
C18 Zr1 C16 51.4(2) . .
C14 Zr1 C16 51.1(2) . .
C17 Zr1 C16 31.4(2) . .
C2 Zr1 C16 145.2(2) . .
S2 Zr1 C3 97.88(15) . .
S1 Zr1 C3 84.84(15) . .
C5 Zr1 C3 51.7(2) . .
C1 Zr1 C3 51.6(2) . .
C18 Zr1 C3 125.0(2) . .
C14 Zr1 C3 125.1(2) . .
C17 Zr1 C3 146.7(2) . .
C2 Zr1 C3 31.3(2) . .
C16 Zr1 C3 176.0(2) . .
S2 Zr1 C4 85.47(15) . .
S1 Zr1 C4 113.19(15) . .
C5 Zr1 C4 31.6(2) . .
C1 Zr1 C4 52.5(2) . .
C18 Zr1 C4 107.9(2) . .
C14 Zr1 C4 126.2(2) . .
C17 Zr1 C4 118.4(2) . .
C2 Zr1 C4 52.0(2) . .
C16 Zr1 C4 149.0(2) . .
C3 Zr1 C4 30.6(2) . .
S2 Zr1 C15 112.22(17) . .
S1 Zr1 C15 81.51(16) . .
C5 Zr1 C15 126.0(2) . .
C1 Zr1 C15 106.9(2) . .
C18 Zr1 C15 52.2(2) . .
C14 Zr1 C15 31.2(2) . .
C17 Zr1 C15 52.0(2) . .
C2 Zr1 C15 116.9(2) . .
C16 Zr1 C15 30.3(2) . .
C3 Zr1 C15 147.2(2) . .
C4 Zr1 C15 157.3(2) . .
C27 Rh1 C28 92.0(3) . .
C27 Rh1 P1 88.33(19) . .
C28 Rh1 P1 90.31(18) . .
C27 Rh1 S1 131.09(19) . .
C28 Rh1 S1 134.98(19) . .
P1 Rh1 S1 80.16(6) . .
C27 Rh1 S2 97.57(19) . .
C28 Rh1 S2 90.17(18) . .
P1 Rh1 S2 174.07(6) . .
S1 Rh1 S2 95.35(6) . .
C27 Rh1 Rh2 46.10(19) . .
C28 Rh1 Rh2 45.92(18) . .
P1 Rh1 Rh2 90.43(5) . .
S1 Rh1 Rh2 170.44(5) . .
S2 Rh1 Rh2 94.15(4) . .
C27 Rh1 Zr1 126.84(19) . .
C28 Rh1 Zr1 120.74(18) . .
P1 Rh1 Zr1 127.78(5) . .
S1 Rh1 Zr1 47.87(4) . .
S2 Rh1 Zr1 47.51(4) . .
Rh2 Rh1 Zr1 141.65(2) . .
C28 Rh2 C27 95.6(3) . .
C28 Rh2 P3 92.2(2) . .
C27 Rh2 P3 156.2(2) . .
C28 Rh2 P4 152.77(19) . .
C27 Rh2 P4 93.4(2) . .
P3 Rh2 P4 70.41(7) . .
C28 Rh2 P2 95.84(19) . .
C27 Rh2 P2 92.87(19) . .
P3 Rh2 P2 108.68(7) . .
P4 Rh2 P2 109.32(7) . .
C28 Rh2 Rh1 48.15(19) . .
C27 Rh2 Rh1 47.51(19) . .
P3 Rh2 Rh1 134.62(5) . .
P4 Rh2 Rh1 133.75(5) . .
P2 Rh2 Rh1 97.98(5) . .
C30 P1 C36 105.2(3) . .
C30 P1 C29 105.7(3) . .
C36 P1 C29 98.6(3) . .
C30 P1 Rh1 112.7(2) . .
C36 P1 Rh1 119.1(2) . .
C29 P1 Rh1 113.9(2) . .
C29 P2 C42 100.8(3) . .
C29 P2 C48 101.2(3) . .
C42 P2 C48 103.6(3) . .
C29 P2 Rh2 106.7(2) . .
C42 P2 Rh2 123.8(2) . .
C48 P2 Rh2 117.3(2) . .
C55 P3 C61 101.8(3) . .
C55 P3 C54 105.4(3) . .
C61 P3 C54 107.8(3) . .
C55 P3 Rh2 121.2(2) . .
C61 P3 Rh2 124.7(2) . .
C54 P3 Rh2 93.3(2) . .
C67 P4 C54 104.4(3) . .
C67 P4 C73 100.8(3) . .
C54 P4 C73 106.7(3) . .
C67 P4 Rh2 118.7(2) . .
C54 P4 Rh2 93.3(2) . .
C73 P4 Rh2 129.5(2) . .
Rh1 S1 Zr1 87.37(6) . .
Rh1 S2 Zr1 85.36(6) . .
C2 C1 C5 109.1(6) . .
C2 C1 Zr1 78.4(4) . .
C5 C1 Zr1 73.3(4) . .
C2 C1 H1 125.5 . .
C5 C1 H1 125.5 . .
Zr1 C1 H1 114.9 . .
C1 C2 C3 106.2(6) . .
C1 C2 C6 125.1(6) . .
C3 C2 C6 127.5(6) . .
C1 C2 Zr1 70.2(4) . .
C3 C2 Zr1 75.4(4) . .
C6 C2 Zr1 129.2(4) . .
C4 C3 C2 110.0(6) . .
C4 C3 Zr1 74.9(4) . .
C2 C3 Zr1 73.3(4) . .
C4 C3 H3 125.0 . .
C2 C3 H3 125.0 . .
Zr1 C3 H3 118.5 . .
C3 C4 C5 106.6(6) . .
C3 C4 C10 126.3(6) . .
C5 C4 C10 125.3(6) . .
C3 C4 Zr1 74.5(4) . .
C5 C4 Zr1 68.6(4) . .
C10 C4 Zr1 133.6(4) . .
C4 C5 C1 108.0(6) . .
C4 C5 Zr1 79.8(4) . .
C1 C5 Zr1 73.9(4) . .
C4 C5 H5 126.0 . .
C1 C5 H5 126.0 . .
Zr1 C5 H5 112.7 . .
C2 C6 C9 106.9(6) . .
C2 C6 C7 112.3(6) . .
C9 C6 C7 110.7(6) . .
C2 C6 C8 113.5(6) . .
C9 C6 C8 106.2(6) . .
C7 C6 C8 107.2(6) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C4 C10 C11 112.6(6) . .
C4 C10 C13 111.9(6) . .
C11 C10 C13 108.5(6) . .
C4 C10 C12 107.9(6) . .
C11 C10 C12 107.5(6) . .
C13 C10 C12 108.4(6) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 C18 108.3(6) . .
C15 C14 Zr1 79.5(4) . .
C18 C14 Zr1 73.5(4) . .
C15 C14 H14 125.8 . .
C18 C14 H14 125.8 . .
Zr1 C14 H14 113.4 . .
C16 C15 C14 106.5(6) . .
C16 C15 C19 124.3(7) . .
C14 C15 C19 127.6(7) . .
C16 C15 Zr1 74.1(4) . .
C14 C15 Zr1 69.3(4) . .
C19 C15 Zr1 132.6(5) . .
C15 C16 C17 111.1(6) . .
C15 C16 Zr1 75.7(4) . .
C17 C16 Zr1 73.5(4) . .
C15 C16 H16 124.5 . .
C17 C16 H16 124.5 . .
Zr1 C16 H16 118.0 . .
C18 C17 C16 104.9(7) . .
C18 C17 C23 126.2(7) . .
C16 C17 C23 127.5(7) . .
C18 C17 Zr1 70.4(4) . .
C16 C17 Zr1 75.1(4) . .
C23 C17 Zr1 129.2(5) . .
C17 C18 C14 109.1(6) . .
C17 C18 Zr1 78.0(4) . .
C14 C18 Zr1 73.9(4) . .
C17 C18 H18 125.5 . .
C14 C18 H18 125.5 . .
Zr1 C18 H18 114.7 . .
C22 C19 C15 111.9(7) . .
C22 C19 C20 109.6(7) . .
C15 C19 C20 112.5(7) . .
C22 C19 C21 107.7(7) . .
C15 C19 C21 106.2(6) . .
C20 C19 C21 108.7(7) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C25 C23 C17 109.7(7) . .
C25 C23 C26 108.7(7) . .
C17 C23 C26 112.2(7) . .
C25 C23 C24 107.7(7) . .
C17 C23 C24 109.0(7) . .
C26 C23 C24 109.3(7) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O2 C27 Rh2 144.5(5) . .
O2 C27 Rh1 129.0(5) . .
Rh2 C27 Rh1 86.4(3) . .
O1 C28 Rh2 144.7(5) . .
O1 C28 Rh1 129.4(5) . .
Rh2 C28 Rh1 85.9(3) . .
P2 C29 P1 115.4(3) . .
P2 C29 H29A 108.4 . .
P1 C29 H29A 108.4 . .
P2 C29 H29B 108.4 . .
P1 C29 H29B 108.4 . .
H29A C29 H29B 107.5 . .
C35 C30 C31 117.8(6) . .
C35 C30 P1 119.7(5) . .
C31 C30 P1 122.5(5) . .
C32 C31 C30 120.9(6) . .
C32 C31 H31 119.6 . .
C30 C31 H31 119.6 . .
C31 C32 C33 120.0(7) . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C34 C33 C32 119.7(7) . .
C34 C33 H33 120.2 . .
C32 C33 H33 120.2 . .
C33 C34 C35 121.6(7) . .
C33 C34 H34 119.2 . .
C35 C34 H34 119.2 . .
C34 C35 C30 120.1(7) . .
C34 C35 H35 119.9 . .
C30 C35 H35 119.9 . .
C41 C36 C37 119.0(6) . .
C41 C36 P1 121.4(5) . .
C37 C36 P1 119.5(5) . .
C38 C37 C36 120.2(7) . .
C38 C37 H37 119.9 . .
C36 C37 H37 119.9 . .
C39 C38 C37 121.3(8) . .
C39 C38 H38 119.3 . .
C37 C38 H38 119.3 . .
C40 C39 C38 119.7(8) . .
C40 C39 H39 120.2 . .
C38 C39 H39 120.2 . .
C39 C40 C41 120.6(8) . .
C39 C40 H40 119.7 . .
C41 C40 H40 119.7 . .
C36 C41 C40 119.1(7) . .
C36 C41 H41 120.5 . .
C40 C41 H41 120.5 . .
C43 C42 C47 117.9(7) . .
C43 C42 P2 120.1(5) . .
C47 C42 P2 121.9(5) . .
C44 C43 C42 121.1(7) . .
C44 C43 H43 119.5 . .
C42 C43 H43 119.5 . .
C45 C44 C43 120.8(8) . .
C45 C44 H44 119.6 . .
C43 C44 H44 119.6 . .
C44 C45 C46 120.3(8) . .
C44 C45 H45 119.8 . .
C46 C45 H45 119.8 . .
C47 C46 C45 119.2(8) . .
C47 C46 H46 120.4 . .
C45 C46 H46 120.4 . .
C46 C47 C42 120.7(7) . .
C46 C47 H47 119.7 . .
C42 C47 H47 119.7 . .
C53 C48 C49 117.8(6) . .
C53 C48 P2 120.5(5) . .
C49 C48 P2 121.4(5) . .
C50 C49 C48 119.3(7) . .
C50 C49 H49 120.4 . .
C48 C49 H49 120.4 . .
C51 C50 C49 121.7(7) . .
C51 C50 H50 119.1 . .
C49 C50 H50 119.1 . .
C50 C51 C52 119.7(7) . .
C50 C51 H51 120.1 . .
C52 C51 H51 120.1 . .
C51 C52 C53 120.5(7) . .
C51 C52 H52 119.7 . .
C53 C52 H52 119.7 . .
C48 C53 C52 120.7(7) . .
C48 C53 H53 119.6 . .
C52 C53 H53 119.6 . .
P4 C54 P3 94.5(3) . .
P4 C54 H54A 112.8 . .
P3 C54 H54A 112.8 . .
P4 C54 H54B 112.8 . .
P3 C54 H54B 112.8 . .
H54A C54 H54B 110.3 . .
C56 C55 C60 118.4(7) . .
C56 C55 P3 121.1(6) . .
C60 C55 P3 120.5(6) . .
C55 C56 C57 122.2(8) . .
C55 C56 H56 118.9 . .
C57 C56 H56 118.9 . .
C58 C57 C56 119.3(8) . .
C58 C57 H57 120.3 . .
C56 C57 H57 120.3 . .
C57 C58 C59 119.2(8) . .
C57 C58 H58 120.4 . .
C59 C58 H58 120.4 . .
C58 C59 C60 121.5(8) . .
C58 C59 H59 119.2 . .
C60 C59 H59 119.2 . .
C59 C60 C55 119.4(8) . .
C59 C60 H60 120.3 . .
C55 C60 H60 120.3 . .
C62 C61 C66 118.5(7) . .
C62 C61 P3 122.9(6) . .
C66 C61 P3 118.5(6) . .
C63 C62 C61 121.2(8) . .
C63 C62 H62 119.4 . .
C61 C62 H62 119.4 . .
C62 C63 C64 120.1(8) . .
C62 C63 H63 119.9 . .
C64 C63 H63 119.9 . .
C65 C64 C63 119.5(8) . .
C65 C64 H64 120.3 . .
C63 C64 H64 120.3 . .
C64 C65 C66 120.2(8) . .
C64 C65 H65 119.9 . .
C66 C65 H65 119.9 . .
C61 C66 C65 120.5(8) . .
C61 C66 H66 119.7 . .
C65 C66 H66 119.7 . .
C68 C67 C72 120.6(7) . .
C68 C67 P4 120.3(6) . .
C72 C67 P4 118.9(6) . .
C67 C68 C69 119.4(8) . .
C67 C68 H68 120.3 . .
C69 C68 H68 120.3 . .
C68 C69 C70 120.9(8) . .
C68 C69 H69 119.5 . .
C70 C69 H69 119.5 . .
C71 C70 C69 120.3(8) . .
C71 C70 H70 119.9 . .
C69 C70 H70 119.9 . .
C70 C71 C72 119.3(8) . .
C70 C71 H71 120.3 . .
C72 C71 H71 120.3 . .
C67 C72 C71 119.4(8) . .
C67 C72 H72 120.3 . .
C71 C72 H72 120.3 . .
C74 C73 C78 119.3(7) . .
C74 C73 P4 117.7(6) . .
C78 C73 P4 122.9(6) . .
C73 C74 C75 120.7(8) . .
C73 C74 H74 119.7 . .
C75 C74 H74 119.7 . .
C76 C75 C74 119.5(9) . .
C76 C75 H75 120.3 . .
C74 C75 H75 120.3 . .
C75 C76 C77 120.2(8) . .
C75 C76 H76 119.9 . .
C77 C76 H76 119.9 . .
C76 C77 C78 120.4(8) . .
C76 C77 H77 119.8 . .
C78 C77 H77 119.8 . .
C73 C78 C77 120.0(8) . .
C73 C78 H78 120.0 . .
C77 C78 H78 120.0 . .
C84 C80 C83 65.6(8) 2_667 2_667
C84 C80 C82 129.1(13) 2_667 2_667
C83 C80 C82 65.1(8) 2_667 2_667
C84 C80 C81 58.1(7) 2_667 .
C83 C80 C81 123.7(10) 2_667 .
C82 C80 C81 166.0(16) 2_667 .
C84 C80 C81 167.9(17) 2_667 2_667
C83 C80 C81 122.1(10) 2_667 2_667
C82 C80 C81 57.1(6) 2_667 2_667
C81 C80 C81 113.5(10) . 2_667
C84 C80 C80 114.4(12) 2_667 2_667
C83 C80 C80 172(2) 2_667 2_667
C82 C80 C80 112.7(12) 2_667 2_667
C81 C80 C80 56.9(7) . 2_667
C81 C80 C80 56.5(7) 2_667 2_667
C82 C81 C84 178.3(16) . 2_667
C82 C81 C80 123.5(11) . .
C84 C81 C80 56.6(8) 2_667 .
C82 C81 C80 58.0(8) . 2_667
C84 C81 C80 122.4(10) 2_667 2_667
C80 C81 C80 66.5(10) . 2_667
C81 C82 C80 64.9(7) . 2_667
C81 C82 C83 121.5(9) . .
C80 C82 C83 56.7(7) 2_667 .
C80 C83 C84 56.8(8) 2_667 .
C80 C83 C82 58.2(8) 2_667 .
C84 C83 C82 113.8(9) . .
C80 C84 C81 65.3(7) 2_667 2_667
C80 C84 C83 57.5(7) 2_667 .
C81 C84 C83 122.8(9) 2_667 .
C86 C85 C90 120.0 . .
C86 C85 C91 133.7(19) . .
C90 C85 C91 105.9(19) . .
C98 C92 C93 121(2) . .
C98 C92 C97 119(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 S2 2.4245(18) .
Zr1 S1 2.4329(18) .
Zr1 C5 2.529(6) .
Zr1 C1 2.537(6) .
Zr1 C18 2.542(6) .
Zr1 C14 2.548(7) .
Zr1 C17 2.638(7) .
Zr1 C2 2.641(6) .
Zr1 C16 2.658(7) .
Zr1 C3 2.668(7) .
Zr1 C4 2.674(6) .
Zr1 C15 2.678(7) .
Rh1 C27 2.040(7) .
Rh1 C28 2.062(7) .
Rh1 P1 2.3075(18) .
Rh1 S1 2.3099(17) .
Rh1 S2 2.4097(18) .
Rh1 Rh2 2.7611(7) .
Rh2 C28 1.989(7) .
Rh2 C27 1.993(7) .
Rh2 P3 2.3313(18) .
Rh2 P4 2.3354(19) .
Rh2 P2 2.3532(19) .
P1 C30 1.815(7) .
P1 C36 1.828(7) .
P1 C29 1.850(6) .
P2 C29 1.823(6) .
P2 C42 1.828(7) .
P2 C48 1.832(7) .
P3 C55 1.816(7) .
P3 C61 1.816(8) .
P3 C54 1.834(7) .
P4 C67 1.828(8) .
P4 C54 1.829(7) .
P4 C73 1.831(7) .
O1 C28 1.157(8) .
O2 C27 1.154(8) .
C1 C2 1.405(9) .
C1 C5 1.430(9) .
C1 H1 0.9500 .
C2 C3 1.432(9) .
C2 C6 1.506(9) .
C3 C4 1.411(9) .
C3 H3 0.9500 .
C4 C5 1.421(9) .
C4 C10 1.510(9) .
C5 H5 0.9500 .
C6 C9 1.539(9) .
C6 C7 1.541(10) .
C6 C8 1.555(9) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.512(10) .
C10 C13 1.534(10) .
C10 C12 1.541(9) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.411(9) .
C14 C18 1.426(10) .
C14 H14 0.9500 .
C15 C16 1.394(10) .
C15 C19 1.519(10) .
C16 C17 1.435(10) .
C16 H16 0.9500 .
C17 C18 1.412(9) .
C17 C23 1.503(11) .
C18 H18 0.9500 .
C19 C22 1.515(11) .
C19 C20 1.532(12) .
C19 C21 1.536(11) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C25 1.500(11) .
C23 C26 1.510(11) .
C23 C24 1.528(10) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C35 1.394(9) .
C30 C31 1.398(9) .
C31 C32 1.370(10) .
C31 H31 0.9500 .
C32 C33 1.383(10) .
C32 H32 0.9500 .
C33 C34 1.347(10) .
C33 H33 0.9500 .
C34 C35 1.373(10) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 C41 1.379(9) .
C36 C37 1.388(10) .
C37 C38 1.381(9) .
C37 H37 0.9500 .
C38 C39 1.365(10) .
C38 H38 0.9500 .
C39 C40 1.348(11) .
C39 H39 0.9500 .
C40 C41 1.434(10) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 C43 1.376(9) .
C42 C47 1.407(10) .
C43 C44 1.368(10) .
C43 H43 0.9500 .
C44 C45 1.356(11) .
C44 H44 0.9500 .
C45 C46 1.383(11) .
C45 H45 0.9500 .
C46 C47 1.379(10) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 C53 1.375(10) .
C48 C49 1.402(9) .
C49 C50 1.389(10) .
C49 H49 0.9500 .
C50 C51 1.335(11) .
C50 H50 0.9500 .
C51 C52 1.356(10) .
C51 H51 0.9500 .
C52 C53 1.388(10) .
C52 H52 0.9500 .
C53 H53 0.9500 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.357(10) .
C55 C60 1.394(10) .
C56 C57 1.383(10) .
C56 H56 0.9500 .
C57 C58 1.368(11) .
C57 H57 0.9500 .
C58 C59 1.368(12) .
C58 H58 0.9500 .
C59 C60 1.375(11) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 C62 1.378(10) .
C61 C66 1.382(10) .
C62 C63 1.358(12) .
C62 H62 0.9500 .
C63 C64 1.393(12) .
C63 H63 0.9500 .
C64 C65 1.358(11) .
C64 H64 0.9500 .
C65 C66 1.385(11) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C68 1.378(10) .
C67 C72 1.393(10) .
C68 C69 1.381(11) .
C68 H68 0.9500 .
C69 C70 1.381(12) .
C69 H69 0.9500 .
C70 C71 1.381(12) .
C70 H70 0.9500 .
C71 C72 1.406(12) .
C71 H71 0.9500 .
C72 H72 0.9500 .
C73 C74 1.364(10) .
C73 C78 1.371(10) .
C74 C75 1.393(10) .
C74 H74 0.9500 .
C75 C76 1.356(12) .
C75 H75 0.9500 .
C76 C77 1.364(13) .
C76 H76 0.9500 .
C77 C78 1.381(11) .
C77 H77 0.9500 .
C78 H78 0.9500 .
C80 C84 1.318(18) 2_667
C80 C83 1.328(13) 2_667
C80 C82 1.350(18) 2_667
C80 C81 1.434(12) .
C80 C81 1.440(12) 2_667
C80 C80 1.58(3) 2_667
C81 C82 1.336(11) .
C81 C84 1.341(11) 2_667
C81 C80 1.440(12) 2_667
C82 C80 1.350(18) 2_667
C82 C83 1.441(13) .
C83 C80 1.328(13) 2_667
C83 C84 1.435(13) .
C84 C80 1.318(18) 2_667
C84 C81 1.341(11) 2_667
C85 C86 1.3950 .
C85 C90 1.3951 .
C85 C91 1.467(18) .
C92 C98 1.23(3) .
