#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:54:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179495 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/92/4339297.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_4339297
loop_
_publ_author_name
'Frantz, Richard'
'Guillamón, Eva'
'Lacour, Jérôme'
'Llusar, Rosa'
'Polo, Victor'
'Vicent, Cristian'
_publ_section_title
;
 C3-symmetric trinuclear molybdenum cluster sulfides: configurational
 stability, supramolecular stereocontrol, and absolute configuration
 assignment.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10717
_journal_page_last               10723
_journal_paper_doi               10.1021/ic701522p
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C111 H93 Cl15 Mo3 O6 P7 S4'
_chemical_formula_weight         2687.45
_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                 92.467(2)
_cell_angle_gamma                108.341(2)
_cell_formula_units_Z            2
_cell_length_a                   17.1206(14)
_cell_length_b                   19.6851(15)
_cell_length_c                   20.7160(16)
_cell_measurement_temperature    293(2)
_cell_volume                     6552.9(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0676
_diffrn_reflns_av_sigmaI/netI    0.1590
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36895
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_type   'Bruker SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2714
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.174
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1150
_refine_ls_number_reflns         22938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.1732
_refine_ls_R_factor_gt           0.0806
_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)+(0.0925P)²+8.9700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2067
_refine_ls_wR_factor_ref         0.2615
_reflns_number_gt                11349
_reflns_number_total             22938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701522p-file002.cif
_cod_data_source_block           '[Mo3S4Cl3(dppe)3](trisphat)2.5C6H6'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339297
#BEGIN Tags that were not found in dictionaries:
_ratio_of_minimum_to_maximum_apparent_transmission 0.684704
#END Tags that were not found in dictionaries
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
Mo1 Mo 0.43677(5) 0.20117(4) 0.73965(4) 0.0330(2) Uani 1 1 d .
Mo2 Mo 0.28808(5) 0.08959(4) 0.70617(4) 0.0319(2) Uani 1 1 d .
Mo3 Mo 0.29544(6) 0.23196(5) 0.70146(4) 0.0353(2) Uani 1 1 d .
S1 S 0.36439(16) 0.16696(13) 0.63548(11) 0.0345(6) Uani 1 1 d .
S2 S 0.38749(17) 0.28526(14) 0.79268(12) 0.0424(7) Uani 1 1 d .
S3 S 0.19898(17) 0.14778(14) 0.74795(12) 0.0400(6) Uani 1 1 d .
S4 S 0.37519(16) 0.10782(14) 0.79783(12) 0.0384(6) Uani 1 1 d .
Cl1 Cl 0.53279(17) 0.14165(14) 0.69392(13) 0.0451(7) Uani 1 1 d .
Cl2 Cl 0.19167(16) 0.03199(13) 0.60816(12) 0.0403(6) Uani 1 1 d .
Cl3 Cl 0.35961(18) 0.33581(14) 0.64442(13) 0.0495(7) Uani 1 1 d .
P1 P 0.55029(18) 0.24040(15) 0.83518(13) 0.0425(7) Uani 1 1 d .
P2 P 0.55551(18) 0.30385(14) 0.69428(13) 0.0411(7) Uani 1 1 d .
P3 P 0.20155(17) -0.01747(15) 0.76276(12) 0.0379(7) Uani 1 1 d .
P4 P 0.33345(17) -0.02004(14) 0.65142(12) 0.0364(6) Uani 1 1 d .
P5 P 0.2138(2) 0.31426(16) 0.74669(15) 0.0503(8) Uani 1 1 d .
P6 P 0.19215(18) 0.22082(15) 0.59849(13) 0.0420(7) Uani 1 1 d .
C1 C 0.5980(7) 0.1736(6) 0.8557(5) 0.051(3) Uani 1 1 d .
C2 C 0.6645(8) 0.1654(7) 0.8298(7) 0.071(4) Uani 1 1 d .
H2 H 0.6874 0.1935 0.7981 0.085 Uiso 1 1 calc R
C3 C 0.7012(10) 0.1162(10) 0.8483(8) 0.098(5) Uani 1 1 d .
H3 H 0.7483 0.1121 0.8297 0.117 Uiso 1 1 calc R
C4 C 0.6678(12) 0.0740(8) 0.8938(7) 0.091(5) Uani 1 1 d .
H4 H 0.6934 0.0424 0.9075 0.109 Uiso 1 1 calc R
C5 C 0.5939(11) 0.0778(8) 0.9208(6) 0.087(5) Uani 1 1 d .
H5 H 0.5681 0.0470 0.9498 0.105 Uiso 1 1 calc R
C6 C 0.5631(9) 0.1286(7) 0.9021(6) 0.067(4) Uani 1 1 d .
H6 H 0.5166 0.1341 0.9208 0.081 Uiso 1 1 calc R
C7 C 0.5245(8) 0.2754(6) 0.9151(5) 0.055(3) Uani 1 1 d .
C8 C 0.4451(8) 0.2513(6) 0.9356(5) 0.060(3) Uani 1 1 d .
H8 H 0.4033 0.2173 0.9077 0.072 Uiso 1 1 calc R
C9 C 0.4267(10) 0.2773(7) 0.9976(6) 0.072(4) Uani 1 1 d .
H9 H 0.3731 0.2592 1.0095 0.087 Uiso 1 1 calc R
C10 C 0.4831(16) 0.3268(11) 1.0397(9) 0.124(8) Uani 1 1 d .
H10 H 0.4703 0.3460 1.0796 0.148 Uiso 1 1 calc R
C11 C 0.559(2) 0.3465(14) 1.0205(9) 0.199(14) Uani 1 1 d .
H11 H 0.5994 0.3776 1.0513 0.239 Uiso 1 1 calc R
C12 C 0.5874(11) 0.3256(10) 0.9562(7) 0.130(8) Uani 1 1 d .
H12 H 0.6414 0.3442 0.9452 0.156 Uiso 1 1 calc R
C13 C 0.6369(7) 0.3138(6) 0.8149(5) 0.051(3) Uani 1 1 d .
H13A H 0.6281 0.3594 0.8295 0.062 Uiso 1 1 calc R
H13B H 0.6869 0.3137 0.8387 0.062 Uiso 1 1 calc R
C14 C 0.6495(6) 0.3093(5) 0.7425(5) 0.044(3) Uani 1 1 d .
H14A H 0.6654 0.2670 0.7287 0.052 Uiso 1 1 calc R
H14B H 0.6939 0.3517 0.7350 0.052 Uiso 1 1 calc R
C15 C 0.5628(7) 0.3989(6) 0.7042(6) 0.050(3) Uani 1 1 d .
C16 C 0.5405(9) 0.4320(7) 0.7565(8) 0.083(5) Uani 1 1 d .
H16 H 0.5165 0.4049 0.7886 0.099 Uiso 1 1 calc R
C17 C 0.5519(10) 0.5057(9) 0.7648(9) 0.100(5) Uani 1 1 d .
H17 H 0.5362 0.5263 0.8027 0.121 Uiso 1 1 calc R
C18 C 0.5848(12) 0.5488(9) 0.7202(11) 0.103(7) Uani 1 1 d .
H18 H 0.5902 0.5977 0.7255 0.123 Uiso 1 1 calc R
C19 C 0.6080(13) 0.5176(9) 0.6703(10) 0.120(8) Uani 1 1 d .
H19 H 0.6331 0.5458 0.6394 0.145 Uiso 1 1 calc R
C20 C 0.5978(11) 0.4424(7) 0.6593(7) 0.092(5) Uani 1 1 d .
H20 H 0.6149 0.4228 0.6215 0.110 Uiso 1 1 calc R
C21 C 0.5774(7) 0.2837(6) 0.6103(5) 0.047(3) Uani 1 1 d .
C22 C 0.6479(11) 0.2741(9) 0.5937(7) 0.093(5) Uani 1 1 d .
H22 H 0.6870 0.2747 0.6265 0.111 Uiso 1 1 calc R
C23 C 0.6649(11) 0.2634(10) 0.5292(8) 0.108(6) Uani 1 1 d .
H23 H 0.7138 0.2554 0.5187 0.130 Uiso 1 1 calc R
C24 C 0.6068(12) 0.2648(8) 0.4803(7) 0.091(5) Uani 1 1 d .
H24 H 0.6193 0.2616 0.4370 0.109 Uiso 1 1 calc R
C25 C 0.5342(10) 0.2708(8) 0.4946(6) 0.076(4) Uani 1 1 d .
H25 H 0.4944 0.2678 0.4615 0.091 Uiso 1 1 calc R
C26 C 0.5178(8) 0.2817(7) 0.5606(5) 0.063(3) Uani 1 1 d .
H26 H 0.4678 0.2876 0.5711 0.076 Uiso 1 1 calc R
C27 C 0.2160(7) -0.0020(6) 0.8517(5) 0.050(3) Uani 1 1 d .
C28 C 0.2093(9) 0.0592(8) 0.8862(6) 0.078(4) Uani 1 1 d .
H28 H 0.1970 0.0933 0.8638 0.093 Uiso 1 1 calc R
C29 C 0.2205(11) 0.0721(10) 0.9557(7) 0.101(6) Uani 1 1 d .
H29 H 0.2167 0.1147 0.9781 0.121 Uiso 1 1 calc R
C30 C 0.2363(12) 0.0237(12) 0.9884(7) 0.119(7) Uani 1 1 d .
H30 H 0.2471 0.0334 1.0336 0.143 Uiso 1 1 calc R
C31 C 0.2366(15) -0.0385(13) 0.9567(7) 0.163(11) Uani 1 1 d .
H31 H 0.2393 -0.0753 0.9800 0.196 Uiso 1 1 calc R
C32 C 0.2330(13) -0.0502(10) 0.8877(7) 0.127(8) Uani 1 1 d .
H32 H 0.2423 -0.0910 0.8666 0.153 Uiso 1 1 calc R
C33 C 0.0896(7) -0.0597(6) 0.7463(4) 0.041(3) Uani 1 1 d .
C34 C 0.0516(8) -0.1194(7) 0.7744(6) 0.066(4) Uani 1 1 d .
H34 H 0.0813 -0.1344 0.8052 0.079 Uiso 1 1 calc R
C35 C -0.0334(8) -0.1587(7) 0.7568(7) 0.078(4) Uani 1 1 d .
H35 H -0.0591 -0.1994 0.7760 0.093 Uiso 1 1 calc R
C36 C -0.0784(8) -0.1362(7) 0.7108(6) 0.065(4) Uani 1 1 d .
H36 H -0.1335 -0.1627 0.6986 0.078 Uiso 1 1 calc R
C37 C -0.0423(8) -0.0766(7) 0.6842(6) 0.059(3) Uani 1 1 d .
H37 H -0.0725 -0.0604 0.6547 0.071 Uiso 1 1 calc R
C38 C 0.0419(7) -0.0389(6) 0.7014(5) 0.051(3) Uani 1 1 d .
H38 H 0.0668 0.0019 0.6820 0.061 Uiso 1 1 calc R
C39 C 0.2368(7) -0.0930(6) 0.7383(5) 0.051(3) Uani 1 1 d .
H39A H 0.2889 -0.0864 0.7628 0.061 Uiso 1 1 calc R
H39B H 0.1968 -0.1372 0.7477 0.061 Uiso 1 1 calc R
C40 C 0.2480(7) -0.0988(5) 0.6655(5) 0.044(3) Uani 1 1 d .
H40A H 0.1977 -0.1002 0.6412 0.053 Uiso 1 1 calc R
H40B H 0.2600 -0.1429 0.6509 0.053 Uiso 1 1 calc R
C41 C 0.3403(7) -0.0259(6) 0.5639(5) 0.045(3) Uani 1 1 d .
C42 C 0.2851(9) -0.0787(7) 0.5190(6) 0.068(4) Uani 1 1 d .
H42 H 0.2416 -0.1142 0.5328 0.081 Uiso 1 1 calc R
C43 C 0.2958(12) -0.0780(9) 0.4523(7) 0.102(6) Uani 1 1 d .
H43 H 0.2576 -0.1120 0.4216 0.122 Uiso 1 1 calc R
C44 C 0.3625(12) -0.0272(11) 0.4318(7) 0.099(6) Uani 1 1 d .
H44 H 0.3718 -0.0298 0.3879 0.118 Uiso 1 1 calc R
C45 C 0.4153(10) 0.0274(9) 0.4767(7) 0.084(5) Uani 1 1 d .
H45 H 0.4577 0.0638 0.4628 0.100 Uiso 1 1 calc R
C46 C 0.4047(8) 0.0274(7) 0.5421(5) 0.059(3) Uani 1 1 d .
H46 H 0.4411 0.0635 0.5723 0.071 Uiso 1 1 calc R
C47 C 0.4207(6) -0.0465(5) 0.6793(5) 0.035(2) Uani 1 1 d .
C48 C 0.4436(7) -0.0963(6) 0.6400(5) 0.051(3) Uani 1 1 d .
H48 H 0.4163 -0.1133 0.5985 0.061 Uiso 1 1 calc R
C49 C 0.5066(8) -0.1231(6) 0.6594(6) 0.060(3) Uani 1 1 d .
H49 H 0.5200 -0.1577 0.6314 0.072 Uiso 1 1 calc R
C50 C 0.5479(8) -0.0978(6) 0.7194(7) 0.058(3) Uani 1 1 d .
H50 H 0.5909 -0.1139 0.7323 0.070 Uiso 1 1 calc R
C51 C 0.5258(8) -0.0485(6) 0.7610(7) 0.068(4) Uani 1 1 d .
H51 H 0.5529 -0.0319 0.8026 0.082 Uiso 1 1 calc R
C52 C 0.4623(8) -0.0230(6) 0.7406(6) 0.060(3) Uani 1 1 d .
H52 H 0.4479 0.0106 0.7690 0.072 Uiso 1 1 calc R
C53 C 0.1606(9) 0.2938(6) 0.8209(6) 0.065(4) Uani 1 1 d .
C54 C 0.2010(10) 0.2736(8) 0.8726(7) 0.081(4) Uani 1 1 d .
H54 H 0.2527 0.2688 0.8669 0.098 Uiso 1 1 calc R
C55 C 0.1681(14) 0.2608(10) 0.9309(9) 0.118(7) Uani 1 1 d .
H55 H 0.1955 0.2487 0.9653 0.142 Uiso 1 1 calc R
C56 C 0.0895(16) 0.2675(11) 0.9337(10) 0.129(8) Uani 1 1 d .
H56 H 0.0656 0.2612 0.9730 0.155 Uiso 1 1 calc R
C57 C 0.0417(17) 0.2831(14) 0.8824(13) 0.178(11) Uani 1 1 d .
H57 H -0.0125 0.2824 0.8861 0.214 Uiso 1 1 calc R
C58 C 0.0819(4) 0.2992(4) 0.8272(3) 0.115(6) Uani 1 1 d .
H58 H 0.0562 0.3139 0.7936 0.138 Uiso 1 1 calc R
C59 C 0.2701(4) 0.4083(4) 0.7718(3) 0.074(4) Uiso 1 1 d R
C60 C 0.3156(4) 0.4314(4) 0.8322(3) 0.178(10) Uiso 1 1 d R
H60 H 0.3171 0.3980 0.8599 0.214 Uiso 1 1 calc R
C61 C 0.3588(4) 0.5043(4) 0.8511(3) 0.257(15) Uiso 1 1 d R
H61 H 0.3892 0.5198 0.8915 0.309 Uiso 1 1 calc R
C62 C 0.3566(4) 0.5542(4) 0.8096(3) 0.119(6) Uiso 1 1 d R
H62 H 0.3855 0.6031 0.8222 0.143 Uiso 1 1 calc R
C63 C 0.3111(4) 0.5312(4) 0.7492(3) 0.227(13) Uiso 1 1 d R
H63 H 0.3096 0.5646 0.7214 0.273 Uiso 1 1 calc R
C64 C 0.2679(4) 0.4583(4) 0.7303(3) 0.164(9) Uiso 1 1 d R
H64 H 0.2375 0.4428 0.6899 0.197 Uiso 1 1 calc R
C65 C 0.1270(4) 0.3079(4) 0.6823(3) 0.067(4) Uani 1 1 d R
H65A H 0.0799 0.2654 0.6845 0.080 Uiso 1 1 calc R
H65B H 0.1095 0.3503 0.6899 0.080 Uiso 1 1 calc R
C66 C 0.1607(8) 0.3030(6) 0.6158(5) 0.057(3) Uani 1 1 d .
H66A H 0.2080 0.3456 0.6143 0.068 Uiso 1 1 calc R
H66B H 0.1187 0.3018 0.5823 0.068 Uiso 1 1 calc R
C67 C 0.0914(7) 0.1530(5) 0.5760(5) 0.040(3) Uani 1 1 d .
C68 C 0.0410(8) 0.1247(6) 0.6234(6) 0.056(3) Uani 1 1 d .
H68 H 0.0629 0.1352 0.6666 0.067 Uiso 1 1 calc R
C69 C -0.0440(7) 0.0796(7) 0.6085(6) 0.060(3) Uani 1 1 d .
H69 H -0.0777 0.0631 0.6412 0.072 Uiso 1 1 calc R
C70 C -0.0731(8) 0.0620(7) 0.5430(7) 0.071(4) Uani 1 1 d .
H70 H -0.1276 0.0333 0.5310 0.085 Uiso 1 1 calc R
C71 C -0.0219(9) 0.0867(8) 0.4962(6) 0.078(4) Uani 1 1 d .
H71 H -0.0417 0.0728 0.4525 0.094 Uiso 1 1 calc R
C72 C 0.0592(8) 0.1320(7) 0.5118(6) 0.066(4) Uani 1 1 d .
H72 H 0.0920 0.1483 0.4786 0.079 Uiso 1 1 calc R
C73 C 0.2374(7) 0.2242(6) 0.5208(5) 0.045(3) Uani 1 1 d .
C74 C 0.2535(9) 0.2808(7) 0.4861(6) 0.076(4) Uani 1 1 d .
H74 H 0.2408 0.3216 0.5032 0.091 Uiso 1 1 calc R
C75 C 0.2869(12) 0.2809(10) 0.4279(7) 0.102(6) Uani 1 1 d .
H75 H 0.2974 0.3212 0.4063 0.123 Uiso 1 1 calc R
C76 C 0.3050(10) 0.2212(11) 0.4014(7) 0.094(5) Uani 1 1 d .
H76 H 0.3268 0.2197 0.3611 0.113 Uiso 1 1 calc R
C77 C 0.2909(10) 0.1652(9) 0.4345(7) 0.086(5) Uani 1 1 d .
H77 H 0.3041 0.1248 0.4169 0.103 Uiso 1 1 calc R
C78 C 0.2574(7) 0.1648(7) 0.4936(6) 0.060(3) Uani 1 1 d .
H78 H 0.2482 0.1246 0.5153 0.072 Uiso 1 1 calc R
P10 P 0.2969(2) 0.22140(17) 0.18020(15) 0.0535(8) Uani 1 1 d .
Cl10 Cl 0.3158(4) 0.4120(2) 0.0559(3) 0.1297(19) Uani 1 1 d .
Cl11 Cl 0.2199(4) 0.5131(2) 0.1238(4) 0.174(3) Uani 1 1 d .
Cl12 Cl 0.1489(4) 0.4834(3) 0.2567(4) 0.192(3) Uani 1 1 d .
Cl13 Cl 0.1574(3) 0.3472(3) 0.3173(3) 0.1261(18) Uani 1 1 d .
Cl14 Cl 0.4556(4) 0.1120(2) 0.0490(2) 0.1214(19) Uani 1 1 d .
Cl15 Cl 0.6354(4) 0.1554(4) 0.1175(3) 0.169(3) Uani 1 1 d .
Cl16 Cl 0.6815(3) 0.2582(3) 0.2529(3) 0.150(2) Uani 1 1 d .
Cl17 Cl 0.5462(3) 0.3192(2) 0.3149(2) 0.0949(13) Uani 1 1 d .
Cl18 Cl 0.0465(3) 0.0801(2) 0.05936(19) 0.1076(15) Uani 1 1 d .
Cl19 Cl -0.0146(3) -0.0741(3) 0.1064(2) 0.1256(19) Uani 1 1 d .
Cl20 Cl 0.0849(3) -0.10696(19) 0.21995(18) 0.0862(12) Uani 1 1 d .
Cl21 Cl 0.2416(2) 0.01492(17) 0.29220(15) 0.0658(9) Uani 1 1 d .
O1 O 0.3117(6) 0.2882(5) 0.1323(4) 0.071(2) Uani 1 1 d .
O2 O 0.2471(5) 0.2616(4) 0.2343(4) 0.056(2) Uani 1 1 d .
O3 O 0.3499(6) 0.1837(4) 0.1254(4) 0.062(2) Uani 1 1 d .
O4 O 0.3855(5) 0.2673(4) 0.2291(4) 0.057(2) Uani 1 1 d .
O5 O 0.2082(5) 0.1750(5) 0.1329(4) 0.066(2) Uani 1 1 d .
O6 O 0.2810(5) 0.1524(4) 0.2263(3) 0.0502(19) Uani 1 1 d .
C100 C 0.2721(9) 0.3358(7) 0.1548(8) 0.070(4) Uani 1 1 d .
C101 C 0.2674(10) 0.3950(7) 0.1273(8) 0.091(5) Uani 1 1 d .
C102 C 0.2251(12) 0.4384(9) 0.1618(13) 0.116(8) Uani 1 1 d .
C103 C 0.1914(12) 0.4261(9) 0.2195(12) 0.112(7) Uani 1 1 d .
C104 C 0.1984(9) 0.3645(8) 0.2465(9) 0.092(5) Uani 1 1 d .
C105 C 0.2377(8) 0.3196(7) 0.2129(7) 0.068(4) Uani 1 1 d .
C106 C 0.4288(10) 0.1991(7) 0.1496(6) 0.064(4) Uani 1 1 d .
C107 C 0.4858(11) 0.1724(7) 0.1216(7) 0.075(4) Uani 1 1 d .
C108 C 0.5630(13) 0.1897(10) 0.1496(11) 0.100(6) Uani 1 1 d .
C109 C 0.5860(9) 0.2349(9) 0.2100(10) 0.089(5) Uani 1 1 d .
C110 C 0.5270(10) 0.2643(7) 0.2408(7) 0.069(4) Uani 1 1 d .
C111 C 0.4493(9) 0.2456(6) 0.2079(7) 0.061(3) Uani 1 1 d .
C112 C 0.1741(8) 0.1085(7) 0.1493(5) 0.055(3) Uani 1 1 d .
C113 C 0.1021(8) 0.0588(7) 0.1206(6) 0.065(4) Uani 1 1 d .
C114 C 0.0734(8) -0.0075(7) 0.1412(6) 0.069(4) Uani 1 1 d .
C115 C 0.1190(8) -0.0226(6) 0.1939(6) 0.058(3) Uani 1 1 d .
C116 C 0.1877(7) 0.0277(6) 0.2243(5) 0.051(3) Uani 1 1 d .
C117 C 0.2135(4) 0.0923(4) 0.2040(3) 0.049(3) Uani 1 1 d .
C900 C 0.1021(4) 0.7382(4) 0.3698(3) 0.304(19) Uiso 1 1 d R
C901 C 0.1285(4) 0.7683(4) 0.3155(3) 0.222(13) Uiso 1 1 d R
C902 C 0.1274(4) 0.7269(4) 0.2575(3) 0.242(14) Uiso 1 1 d R
C903 C 0.0973(4) 0.6512(4) 0.2523(3) 0.232(14) Uiso 1 1 d R
C904 C 0.0702(4) 0.6205(4) 0.3046(3) 0.212(12) Uiso 1 1 d R
C905 C 0.0715(4) 0.6629(4) 0.3651(3) 0.228(13) Uiso 1 1 d R
C906 C 0.9104(4) 0.3271(4) 0.3139(3) 0.36(5) Uiso 0.50 1 d PR
C907 C 0.8698(4) 0.3428(4) 0.3659(3) 0.21(2) Uiso 0.50 1 d PR
C908 C 0.8737(4) 0.3150(4) 0.4226(3) 0.148(16) Uiso 0.50 1 d PR
C909 C 0.9220(4) 0.2699(4) 0.4290(3) 0.22(3) Uiso 0.50 1 d PR
C910 C 0.9634(4) 0.2546(4) 0.3791(3) 0.117(12) Uiso 0.50 1 d PR
C911 C 0.9591(4) 0.2826(4) 0.3200(3) 0.25(3) Uiso 0.50 1 d PR
C912 C 0.8729(4) 0.5285(4) 0.5419(3) 0.21(2) Uiso 0.50 1 d PR
C913 C 0.7905(4) 0.4918(4) 0.5397(3) 0.25(3) Uiso 0.50 1 d PR
C914 C 0.7416(4) 0.4710(4) 0.4823(3) 0.163(17) Uiso 0.50 1 d PR
C915 C 0.7764(4) 0.4865(4) 0.4234(3) 0.176(19) Uiso 0.50 1 d PR
C916 C 0.8571(4) 0.5215(4) 0.4243(3) 0.19(2) Uiso 0.50 1 d PR
C917 C 0.9082(4) 0.5436(4) 0.4835(3) 0.151(16) Uiso 0.50 1 d PR
C918 C 0.5439(4) 0.5702(4) 0.4819(3) 0.33(2) Uiso 1 1 d R
C919 C 0.5488(4) 0.5094(4) 0.4468(3) 0.248(15) Uiso 1 1 d R
C920 C 0.4746(4) 0.5508(4) 0.5211(3) 0.273(17) Uiso 1 1 d R
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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
S2 Mo1 S4 97.31(10) .
S2 Mo1 S1 105.91(9) .
S4 Mo1 S1 105.05(9) .
S2 Mo1 Cl1 161.29(10) .
S4 Mo1 Cl1 93.30(10) .
S1 Mo1 Cl1 86.00(9) .
S2 Mo1 P1 85.28(10) .
S4 Mo1 P1 84.07(9) .
S1 Mo1 P1 164.19(10) .
Cl1 Mo1 P1 80.52(9) .
S2 Mo1 P2 91.28(10) .
S4 Mo1 P2 159.45(9) .
S1 Mo1 P2 90.36(9) .
Cl1 Mo1 P2 73.96(9) .
P1 Mo1 P2 78.04(9) .
S2 Mo1 Mo3 53.49(7) .
S4 Mo1 Mo3 97.95(7) .
S1 Mo1 Mo3 53.94(7) .
Cl1 Mo1 Mo3 139.93(7) .
P1 Mo1 Mo3 138.73(8) .
P2 Mo1 Mo3 102.15(7) .
S2 Mo1 Mo2 98.89(8) .
S4 Mo1 Mo2 52.21(7) .
S1 Mo1 Mo2 54.25(7) .
Cl1 Mo1 Mo2 99.79(7) .
P1 Mo1 Mo2 136.28(7) .
P2 Mo1 Mo2 144.60(7) .
Mo3 Mo1 Mo2 59.97(3) .
S4 Mo2 S3 98.93(10) .
S4 Mo2 S1 105.53(9) .
S3 Mo2 S1 104.29(10) .
S4 Mo2 Cl2 162.82(9) .
S3 Mo2 Cl2 91.56(9) .
S1 Mo2 Cl2 84.79(9) .
S4 Mo2 P3 81.31(9) .
S3 Mo2 P3 84.55(10) .
S1 Mo2 P3 167.53(9) .
Cl2 Mo2 P3 86.21(9) .
S4 Mo2 P4 92.70(9) .
S3 Mo2 P4 157.02(10) .
S1 Mo2 P4 91.44(9) .
Cl2 Mo2 P4 73.02(8) .
P3 Mo2 P4 77.67(9) .
S4 Mo2 Mo3 98.79(7) .
S3 Mo2 Mo3 52.24(7) .
S1 Mo2 Mo3 53.78(7) .
Cl2 Mo2 Mo3 98.39(7) .
P3 Mo2 Mo3 136.49(7) .
P4 Mo2 Mo3 145.12(7) .
S4 Mo2 Mo1 53.36(7) .
S3 Mo2 Mo1 99.00(7) .
S1 Mo2 Mo1 53.60(6) .
Cl2 Mo2 Mo1 138.38(7) .
P3 Mo2 Mo1 134.62(7) .
P4 Mo2 Mo1 103.83(7) .
Mo3 Mo2 Mo1 59.95(3) .
S3 Mo3 S2 98.99(10) .
S3 Mo3 S1 105.82(9) .
S2 Mo3 S1 104.34(9) .
S3 Mo3 Cl3 160.96(10) .
S2 Mo3 Cl3 90.63(10) .
S1 Mo3 Cl3 87.43(9) .
S3 Mo3 P5 82.53(10) .
S2 Mo3 P5 85.37(10) .
S1 Mo3 P5 165.70(10) .
Cl3 Mo3 P5 81.91(10) .
S3 Mo3 P6 92.75(10) .
S2 Mo3 P6 158.98(10) .
S1 Mo3 P6 88.96(9) .
Cl3 Mo3 P6 73.52(9) .
P5 Mo3 P6 78.91(9) .
S3 Mo3 Mo1 99.96(7) .
S2 Mo3 Mo1 52.05(7) .
S1 Mo3 Mo1 53.76(6) .
Cl3 Mo3 Mo1 98.92(8) .
P5 Mo3 Mo1 137.35(8) .
P6 Mo3 Mo1 142.59(7) .
S3 Mo3 Mo2 53.35(7) .
S2 Mo3 Mo2 97.91(7) .
S1 Mo3 Mo2 54.25(6) .
Cl3 Mo3 Mo2 141.68(8) .
P5 Mo3 Mo2 135.81(8) .
P6 Mo3 Mo2 103.09(7) .
Mo1 Mo3 Mo2 60.08(3) .
Mo1 S1 Mo3 72.29(7) .
Mo1 S1 Mo2 72.15(7) .
Mo3 S1 Mo2 71.97(8) .
Mo1 S2 Mo3 74.46(8) .
Mo3 S3 Mo2 74.41(9) .
Mo2 S4 Mo1 74.43(8) .
C13 P1 C1 103.5(6) .
C13 P1 C7 104.6(5) .
C1 P1 C7 102.7(5) .
C13 P1 Mo1 108.9(3) .
C1 P1 Mo1 117.7(4) .
C7 P1 Mo1 117.8(4) .
C21 P2 C15 104.8(5) .
C21 P2 C14 104.2(5) .
C15 P2 C14 100.3(5) .
C21 P2 Mo1 116.4(4) .
C15 P2 Mo1 124.0(4) .
C14 P2 Mo1 104.3(3) .
C39 P3 C27 105.3(5) .
C39 P3 C33 101.1(5) .
C27 P3 C33 103.0(5) .
C39 P3 Mo2 107.0(4) .
C27 P3 Mo2 114.8(4) .
C33 P3 Mo2 123.6(3) .
C41 P4 C47 102.8(5) .
C41 P4 C40 107.0(5) .
C47 P4 C40 100.0(5) .
C41 P4 Mo2 115.5(3) .
C47 P4 Mo2 126.8(3) .
C40 P4 Mo2 102.4(3) .
C59 P5 C53 99.4(4) .
C59 P5 C65 107.9(4) .
C53 P5 C65 104.2(6) .
C59 P5 Mo3 117.5(3) .
C53 P5 Mo3 117.9(4) .
C65 P5 Mo3 108.7(2) .
C73 P6 C67 101.8(5) .
C73 P6 C66 107.3(5) .
C67 P6 C66 99.8(5) .
C73 P6 Mo3 115.3(4) .
C67 P6 Mo3 127.3(3) .
C66 P6 Mo3 102.9(4) .
C2 C1 C6 117.5(11) .
C2 C1 P1 123.7(10) .
C6 C1 P1 118.8(10) .
C1 C2 C3 122.3(14) .
C4 C3 C2 119.5(15) .
C3 C4 C5 120.7(14) .
C6 C5 C4 116.4(14) .
C5 C6 C1 123.4(13) .
C12 C7 C8 119.9(12) .
C12 C7 P1 117.8(12) .
C8 C7 P1 122.2(9) .
C7 C8 C9 121.7(12) .
C10 C9 C8 122.4(16) .
C11 C10 C9 114.9(19) .
C10 C11 C12 129(2) .
C7 C12 C11 112.0(18) .
C14 C13 P1 114.0(7) .
C13 C14 P2 111.1(8) .
C16 C15 C20 115.5(12) .
C16 C15 P2 123.2(10) .
C20 C15 P2 121.2(11) .
C15 C16 C17 121.9(16) .
C18 C17 C16 123.1(18) .
C19 C18 C17 115.3(17) .
C18 C19 C20 124.0(18) .
C15 C20 C19 120.1(15) .
C22 C21 C26 118.7(12) .
C22 C21 P2 123.6(10) .
C26 C21 P2 117.6(9) .
C21 C22 C23 122.3(15) .
C22 C23 C24 118.5(15) .
C25 C24 C23 121.0(14) .
C24 C25 C26 119.6(14) .
C25 C26 C21 119.7(13) .
C28 C27 C32 116.2(11) .
C28 C27 P3 120.8(9) .
C32 C27 P3 123.0(10) .
C27 C28 C29 121.5(13) .
C30 C29 C28 120.2(15) .
C31 C30 C29 119.6(15) .
C30 C31 C32 121.1(17) .
C27 C32 C31 120.7(14) .
C34 C33 C38 117.6(11) .
C34 C33 P3 118.6(9) .
C38 C33 P3 123.6(8) .
C33 C34 C35 120.1(12) .
C36 C35 C34 120.2(12) .
C37 C36 C35 120.2(12) .
C36 C37 C38 119.0(12) .
C33 C38 C37 122.9(11) .
C40 C39 P3 109.7(7) .
C39 C40 P4 108.4(7) .
C42 C41 C46 119.4(11) .
C42 C41 P4 123.7(10) .
C46 C41 P4 116.9(8) .
C41 C42 C43 119.1(14) .
C44 C43 C42 120.5(14) .
C45 C44 C43 120.1(13) .
C46 C45 C44 119.4(15) .
C45 C46 C41 121.3(13) .
C48 C47 C52 116.7(10) .
C48 C47 P4 119.1(8) .
C52 C47 P4 124.0(8) .
C47 C48 C49 122.8(10) .
C50 C49 C48 119.2(11) .
C49 C50 C51 119.8(12) .
C50 C51 C52 119.8(12) .
C47 C52 C51 121.6(12) .
C58 C53 C54 119.7(11) .
C58 C53 P5 121.0(10) .
C54 C53 P5 119.3(11) .
C55 C54 C53 123.5(16) .
C54 C55 C56 113.5(19) .
C55 C56 C57 127(2) .
C58 C57 C56 115(2) .
C57 C58 C53 121.0(15) .
C60 C59 C64 120.0 .
C60 C59 P5 120.5(2) .
C64 C59 P5 119.5(2) .
C61 C60 C59 120.0 .
C62 C61 C60 120.0 .
C61 C62 C63 120.0 .
C64 C63 C62 120.0 .
C63 C64 C59 120.0 .
C66 C65 P5 107.6(6) .
C65 C66 P6 111.5(7) .
C72 C67 C68 117.2(11) .
C72 C67 P6 121.7(9) .
C68 C67 P6 120.9(8) .
C67 C68 C69 122.9(10) .
C70 C69 C68 116.7(11) .
C71 C70 C69 120.1(12) .
C70 C71 C72 122.1(12) .
C67 C72 C71 120.7(12) .
C74 C73 C78 116.2(11) .
C74 C73 P6 125.5(10) .
C78 C73 P6 118.3(9) .
C75 C74 C73 123.6(14) .
C74 C75 C76 119.3(15) .
C77 C76 C75 118.6(15) .
C76 C77 C78 122.5(15) .
C77 C78 C73 119.9(13) .
O5 P10 O2 92.7(4) .
O5 P10 O1 88.4(4) .
O2 P10 O1 92.5(4) .
O5 P10 O4 178.9(5) .
O2 P10 O4 86.8(4) .
O1 P10 O4 92.6(4) .
O5 P10 O6 90.3(4) .
O2 P10 O6 88.6(4) .
O1 P10 O6 178.3(4) .
O4 P10 O6 88.8(4) .
O5 P10 O3 88.7(4) .
O2 P10 O3 178.0(5) .
O1 P10 O3 86.0(4) .
O4 P10 O3 91.9(4) .
O6 P10 O3 93.0(4) .
C100 O1 P10 110.3(9) .
C105 O2 P10 109.9(8) .
C106 O3 P10 109.9(8) .
C111 O4 P10 110.1(8) .
C112 O5 P10 111.3(7) .
C117 O6 P10 114.7(5) .
O1 C100 C105 111.4(11) .
O1 C100 C101 126.9(16) .
C105 C100 C101 121.6(15) .
C100 C101 C102 116.2(17) .
C100 C101 Cl10 117.8(15) .
C102 C101 Cl10 126.0(14) .
C103 C102 C101 124.9(17) .
C103 C102 Cl11 120.8(18) .
C101 C102 Cl11 114.3(19) .
C102 C103 C104 116.9(17) .
C102 C103 Cl12 120.1(17) .
C104 C103 Cl12 123.0(19) .
C105 C104 C103 119.7(17) .
C105 C104 Cl13 121.9(13) .
C103 C104 Cl13 118.4(15) .
O2 C105 C100 115.6(12) .
O2 C105 C104 123.8(15) .
C100 C105 C104 120.6(14) .
O3 C106 C107 125.3(14) .
O3 C106 C111 114.1(12) .
C107 C106 C111 120.7(16) .
C108 C107 C106 121.6(16) .
C108 C107 Cl14 119.7(14) .
C106 C107 Cl14 118.6(14) .
C107 C108 C109 119.8(16) .
C107 C108 Cl15 123.2(18) .
C109 C108 Cl15 116.9(16) .
C108 C109 C110 119.8(15) .
C108 C109 Cl16 124.7(15) .
C110 C109 Cl16 115.5(16) .
C111 C110 C109 116.8(14) .
C111 C110 Cl17 118.5(12) .
C109 C110 Cl17 124.7(14) .
O4 C111 C106 113.3(13) .
O4 C111 C110 125.5(13) .
C106 C111 C110 121.2(14) .
O5 C112 C113 125.1(12) .
O5 C112 C117 116.3(10) .
C113 C112 C117 118.4(11) .
C112 C113 C114 120.1(12) .
C112 C113 Cl18 119.9(11) .
C114 C113 Cl18 120.0(10) .
C113 C114 C115 118.8(11) .
C113 C114 Cl19 123.3(11) .
C115 C114 Cl19 117.9(10) .
C116 C115 C114 121.1(11) .
C116 C115 Cl20 119.2(10) .
C114 C115 Cl20 119.7(9) .
C115 C116 C117 118.8(11) .
C115 C116 Cl21 123.2(10) .
C117 C116 Cl21 117.8(8) .
C116 C117 O6 130.4(8) .
C116 C117 C112 122.5(9) .
O6 C117 C112 107.1(8) .
C901 C900 C905 118.8 .
C902 C901 C900 121.7 .
C901 C902 C903 119.9 .
C904 C903 C902 119.4 .
C903 C904 C905 121.2 .
C900 C905 C904 119.0 .
C907 C906 C911 118.7 .
C906 C907 C908 122.0 .
C907 C908 C909 119.8 .
C910 C909 C908 119.4 .
C909 C910 C911 121.2 .
C906 C911 C910 119.0 .
C913 C912 C917 118.8 .
C914 C913 C912 121.7 .
C913 C914 C915 119.9 .
C916 C915 C914 119.4 .
C915 C916 C917 121.2 .
C912 C917 C916 119.0 .
C919 C918 C920 108.7 .
C918 C919 C920 114.0(6) 2_666
C918 C920 C919 125.8(6) 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 S2 2.275(3) .
Mo1 S4 2.318(3) .
Mo1 S1 2.353(2) .
Mo1 Cl1 2.459(3) .
Mo1 P1 2.577(3) .
Mo1 P2 2.673(3) .
Mo1 Mo3 2.7789(12) .
Mo1 Mo2 2.7826(12) .
Mo2 S4 2.283(3) .
Mo2 S3 2.315(3) .
Mo2 S1 2.372(3) .
Mo2 Cl2 2.471(2) .
Mo2 P3 2.607(3) .
Mo2 P4 2.661(3) .
Mo2 Mo3 2.7795(12) .
Mo3 S3 2.281(3) .
Mo3 S2 2.318(3) .
Mo3 S1 2.358(3) .
Mo3 Cl3 2.464(3) .
Mo3 P5 2.574(3) .
Mo3 P6 2.654(3) .
P1 C13 1.820(11) .
P1 C1 1.832(11) .
P1 C7 1.841(11) .
P2 C21 1.818(11) .
P2 C15 1.821(11) .
P2 C14 1.824(10) .
P3 C39 1.799(11) .
P3 C27 1.824(11) .
P3 C33 1.831(11) .
P4 C41 1.813(11) .
P4 C47 1.823(10) .
P4 C40 1.830(10) .
P5 C59 1.797(7) .
P5 C53 1.842(13) .
P5 C65 1.916(7) .
P6 C73 1.815(11) .
P6 C67 1.818(11) .
P6 C66 1.859(11) .
C1 C2 1.326(16) .
C1 C6 1.410(16) .
C2 C3 1.390(18) .
C3 C4 1.36(2) .
C4 C5 1.42(2) .
C5 C6 1.356(16) .
C7 C12 1.381(18) .
C7 C8 1.395(17) .
C8 C9 1.409(16) .
C9 C10 1.33(2) .
C10 C11 1.32(3) .
C11 C12 1.50(3) .
C13 C14 1.522(14) .
C15 C16 1.328(17) .
C15 C20 1.369(17) .
C16 C17 1.391(19) .
C17 C18 1.35(2) .
C18 C19 1.28(2) .
C19 C20 1.42(2) .
C21 C22 1.332(18) .
C21 C26 1.406(16) .
C22 C23 1.384(18) .
C23 C24 1.40(2) .
C24 C25 1.328(19) .
C25 C26 1.411(16) .
C27 C28 1.365(16) .
C27 C32 1.366(16) .
C28 C29 1.425(17) .
C29 C30 1.32(2) .
C30 C31 1.32(2) .
C31 C32 1.415(19) .
C33 C34 1.364(15) .
C33 C38 1.392(14) .
C34 C35 1.423(17) .
C35 C36 1.398(17) .
C36 C37 1.339(16) .
C37 C38 1.404(15) .
C39 C40 1.524(14) .
C41 C42 1.382(15) .
C41 C46 1.398(16) .
C42 C43 1.403(18) .
C43 C44 1.38(2) .
C44 C45 1.38(2) .
C45 C46 1.374(16) .
C47 C48 1.361(14) .
C47 C52 1.379(14) .
C48 C49 1.407(15) .
C49 C50 1.359(16) .
C50 C51 1.372(17) .
C51 C52 1.403(16) .
C53 C58 1.395(15) .
C53 C54 1.414(18) .
C54 C55 1.37(2) .
C55 C56 1.40(3) .
C56 C57 1.43(3) .
C57 C58 1.38(2) .
C59 C60 1.3900 .
C59 C64 1.3901 .
C60 C61 1.3900 .
C61 C62 1.3900 .
C62 C63 1.3900 .
C63 C64 1.3900 .
C65 C66 1.522(13) .
C67 C72 1.379(14) .
C67 C68 1.387(15) .
C68 C69 1.443(16) .
C69 C70 1.388(16) .
C70 C71 1.366(17) .
C71 C72 1.392(17) .
C73 C74 1.362(15) .
C73 C78 1.381(15) .
C74 C75 1.357(19) .
C75 C76 1.37(2) .
C76 C77 1.33(2) .
C77 C78 1.375(17) .
P10 O5 1.699(9) .
P10 O2 1.703(8) .
P10 O1 1.705(8) .
P10 O4 1.710(8) .
P10 O6 1.714(8) .
P10 O3 1.724(8) .
Cl10 C101 1.743(18) .
Cl11 C102 1.775(18) .
Cl12 C103 1.659(19) .
Cl13 C104 1.681(19) .
Cl14 C107 1.747(16) .
Cl15 C108 1.709(17) .
Cl16 C109 1.726(17) .
Cl17 C110 1.720(15) .
Cl18 C113 1.723(12) .
Cl19 C114 1.715(12) .
Cl20 C115 1.739(12) .
Cl21 C116 1.735(11) .
O1 C100 1.370(16) .
O2 C105 1.326(15) .
O3 C106 1.347(16) .
O4 C111 1.363(15) .
O5 C112 1.347(14) .
O6 C117 1.382(10) .
C100 C105 1.390(19) .
C100 C101 1.381(18) .
C101 C102 1.43(3) .
C102 C103 1.36(3) .
C103 C104 1.43(2) .
C104 C105 1.407(19) .
C106 C107 1.365(18) .
C106 C111 1.381(17) .
C107 C108 1.34(2) .
C108 C109 1.41(2) .
C109 C110 1.45(2) .
C110 C111 1.385(18) .
C112 C113 1.366(16) .
C112 C117 1.414(13) .
C113 C114 1.369(17) .
C114 C115 1.430(17) .
C115 C116 1.347(15) .
C116 C117 1.334(13) .
C900 C901 1.3644 .
C900 C905 1.3982 .
C901 C902 1.3630 .
C902 C903 1.4047 .
C903 C904 1.3349 .
C904 C905 1.4126 .
C906 C907 1.3610 .
C906 C911 1.3986 .
C907 C908 1.3623 .
C908 C909 1.4050 .
C909 C910 1.3347 .
C910 C911 1.4120 .
C912 C913 1.3643 .
C912 C917 1.3982 .
C913 C914 1.3632 .
C914 C915 1.4048 .
C915 C916 1.3348 .
C916 C917 1.4123 .
C918 C919 1.3504 .
C918 C920 1.4449 .
C919 C920 1.387(15) 2_666
C920 C919 1.387(15) 2_666
