#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:41:09 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300917 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/84/7718445.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_7718445
loop_
_publ_author_name
'Seki, Kota'
'Nakamura, Takashi'
_publ_section_title
;
 Selective synthesis of a heterotetranuclear complex from a macrocyclic
 ligand with multiple identical chelating units.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6034
_journal_page_last               6037
_journal_paper_doi               10.1039/d5dt00623f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'(C78 H74 F12 Mo2 N4 O14), 5.5(C H Cl3), 2(C4 H8 O)'
_chemical_formula_sum            'C91.5 H95.5 Cl16.5 F12 Mo2 N4 O16'
_chemical_formula_weight         2512.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-02-15 deposited with the CCDC.	2025-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                100.4270(10)
_cell_angle_beta                 90.6740(10)
_cell_angle_gamma                107.2210(10)
_cell_formula_units_Z            2
_cell_length_a                   14.7987(4)
_cell_length_b                   17.5747(5)
_cell_length_c                   22.7001(6)
_cell_measurement_reflns_used    9692
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.640
_cell_measurement_theta_min      2.168
_cell_volume                     5532.7(3)
_computing_cell_refinement       'APEX3 (Bruker Nano, 2019)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'APEX3 (Bruker Nano, 2019)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayered confocal mirror'
_diffrn_radiation_source         'rotating anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1223
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            375917
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.655
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;    
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       column
_exptl_crystal_F_000             2546
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         4.406
_refine_diff_density_min         -1.615
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1437
_refine_ls_number_reflns         25358
_refine_ls_number_restraints     307
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0900
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1341P)²+43.7226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2438
_refine_ls_wR_factor_ref         0.2775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19361
_reflns_number_total             25358
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00623f2.cif
_cod_data_source_block           s100a_a
_cod_depositor_comments
'Adding full bibliography for 7718442--7718445.cif.'
_cod_original_formula_sum        'C91.50 H95.50 Cl16.50 F12 Mo2 N4 O16'
_cod_database_code               7718445
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.719
_shelx_estimated_absorpt_t_max   0.979
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo01 Mo 0.48469(3) 0.10768(3) 0.59170(2) 0.01709(12) Uani 1 1 d . . . . .
Mo02 Mo 0.08177(4) 0.18617(3) 0.81133(2) 0.02719(14) Uani 1 1 d . . . . .
Cl1 Cl -0.2069(2) 0.1757(2) 0.99237(14) 0.0848(8) Uani 1 1 d . . . . .
Cl2 Cl -0.0051(2) 0.2407(2) 1.00848(17) 0.0864(9) Uani 1 1 d . . . . .
Cl3 Cl -0.0936(2) 0.06978(19) 0.95310(17) 0.0885(9) Uani 1 1 d . . . . .
F006 F 0.5027(3) 0.2305(2) 0.29531(15) 0.0294(7) Uani 1 1 d . . . . .
F007 F 0.2351(2) 0.2330(2) 0.34151(15) 0.0281(7) Uani 1 1 d . . . . .
F008 F 0.3180(3) 0.1981(2) 0.26975(14) 0.0311(8) Uani 1 1 d . . . . .
F009 F 0.5712(2) 0.3381(2) 0.36062(15) 0.0264(7) Uani 1 1 d . . . . .
F00A F 0.2713(3) 0.3938(2) 1.10118(16) 0.0318(8) Uani 1 1 d . . . . .
F00B F 0.4923(3) 0.3462(2) 0.28284(15) 0.0308(8) Uani 1 1 d . . . . .
F00C F 0.3065(3) 0.3192(2) 0.28865(16) 0.0332(8) Uani 1 1 d . . . . .
F00D F 0.4231(3) 0.1878(2) 1.07529(16) 0.0341(8) Uani 1 1 d . . . . .
F00E F 0.4573(3) 0.2814(3) 1.15464(16) 0.0411(10) Uani 1 1 d . . . . .
O00F O 0.4117(3) 0.0640(2) 0.51121(16) 0.0192(7) Uani 1 1 d . . . . .
F00G F 0.3402(3) 0.3700(3) 1.17689(15) 0.0387(9) Uani 1 1 d . . . . .
F00H F 0.3210(3) 0.1907(3) 1.14157(17) 0.0406(9) Uani 1 1 d . . . . .
F00I F 0.2101(3) 0.2838(3) 1.13379(18) 0.0413(9) Uani 1 1 d . . . . .
O00J O 0.1217(3) 0.2778(2) 0.77114(17) 0.0251(8) Uani 1 1 d . . . . .
O00K O 0.6782(3) 0.5038(3) 1.00074(18) 0.0274(9) Uani 1 1 d . . . . .
H90 H 0.707822 0.476262 0.979430 0.041 Uiso 1 1 calc R U . . .
O00L O 0.6081(3) 0.0948(2) 0.53067(17) 0.0220(8) Uani 1 1 d . . . . .
O00M O 0.5835(3) 0.1821(2) 0.64815(17) 0.0231(8) Uani 1 1 d . . . . .
O00N O 0.3681(3) 0.5708(2) 0.51266(18) 0.0257(8) Uani 1 1 d . . . . .
H91 H 0.316896 0.559265 0.529505 0.039 Uiso 1 1 calc R U . . .
O00O O 0.2359(3) 0.4498(3) 0.64601(18) 0.0268(8) Uani 1 1 d . . . . .
H92 H 0.261867 0.457466 0.613990 0.040 Uiso 1 1 calc R U . . .
O00P O 0.4901(3) 0.0162(2) 0.60345(17) 0.0239(8) Uani 1 1 d . . . . .
O00Q O 0.6552(4) 0.3630(2) 0.83051(18) 0.0330(10) Uani 1 1 d . . . . .
H93 H 0.637535 0.376116 0.864902 0.049 Uiso 1 1 calc R U . . .
O00R O 0.3910(3) 0.1235(3) 0.62849(18) 0.0284(9) Uani 1 1 d . . . . .
O00S O 0.1071(3) 0.1234(3) 0.8707(2) 0.0337(10) Uani 1 1 d . . . . .
O00T O 0.6810(3) 0.1482(3) 0.42827(19) 0.0312(9) Uani 1 1 d . . . . .
N00U N 0.5197(3) 0.2133(3) 0.54387(18) 0.0150(8) Uani 1 1 d . . . . .
N00V N 0.2621(3) 0.4196(3) 0.53119(19) 0.0190(9) Uani 1 1 d . . . . .
O2 O 0.2384(3) 0.1894(3) 0.7938(2) 0.0369(10) Uani 1 1 d D . . . .
N00Y N 0.6015(3) 0.3461(3) 0.93676(19) 0.0216(9) Uani 1 1 d . . . . .
O3 O -0.0205(3) 0.2008(3) 0.8361(2) 0.0374(11) Uani 1 1 d . . . . .
N010 N 0.1717(3) 0.2815(3) 0.8876(2) 0.0222(9) Uani 1 1 d . . . . .
O1 O 0.8286(4) 0.4577(3) 0.9544(2) 0.0415(11) Uani 1 1 d . . . . .
O4 O 0.0499(4) 0.1051(3) 0.7532(2) 0.0425(12) Uani 1 1 d . . . . .
C014 C 0.6442(4) 0.3077(3) 0.6147(2) 0.0171(9) Uani 1 1 d . . . . .
C015 C 0.4619(3) 0.2491(3) 0.4514(2) 0.0164(9) Uani 1 1 d . . . . .
H13 H 0.498961 0.304399 0.462733 0.020 Uiso 1 1 calc R U . . .
C016 C 0.4653(3) 0.1944(3) 0.4876(2) 0.0154(9) Uani 1 1 d . . . . .
C017 C 0.6742(4) 0.2479(3) 0.7648(2) 0.0199(10) Uani 1 1 d . . . . .
C018 C 0.3329(4) 0.3581(3) 0.4453(2) 0.0178(10) Uani 1 1 d . . . . .
H7 H 0.295561 0.305520 0.449690 0.021 Uiso 1 1 calc R U . . .
C019 C 0.5870(4) 0.2814(3) 0.5591(2) 0.0176(9) Uani 1 1 d . . . . .
H14 H 0.599404 0.316769 0.531164 0.021 Uiso 1 1 calc R U . . .
C01A C 0.4038(4) 0.2228(3) 0.3981(2) 0.0179(10) Uani 1 1 d . . . . .
C01C C 0.3979(4) 0.3659(3) 0.4006(2) 0.0183(10) Uani 1 1 d . . . . .
C01D C 0.6750(4) 0.1680(3) 0.7567(2) 0.0193(10) Uani 1 1 d . . . . .
H19 H 0.686942 0.142720 0.718195 0.023 Uiso 1 1 calc R U . . .
C01E C 0.4090(3) 0.1138(3) 0.4725(2) 0.0162(9) Uani 1 1 d . . . . .
C01F C 0.6887(4) 0.2936(3) 0.7147(2) 0.0184(10) Uani 1 1 d . . . . .
C01G C 0.7648(3) 0.4194(3) 0.6783(2) 0.0176(9) Uani 1 1 d . . . . .
C01H C 0.6555(4) 0.2848(3) 0.8216(2) 0.0216(10) Uani 1 1 d . . . . .
C01I C 0.6362(4) 0.2402(3) 0.8678(2) 0.0210(10) Uani 1 1 d . . . . .
C01J C 0.1714(4) 0.3993(3) 0.8470(2) 0.0194(10) Uani 1 1 d . . . . .
C01K C 0.7094(4) 0.3867(3) 0.6251(2) 0.0186(10) Uani 1 1 d . . . . .
H15 H 0.715301 0.418207 0.594701 0.022 Uiso 1 1 calc R U . . .
C01L C 0.5996(4) 0.4532(4) 1.0188(2) 0.0245(11) Uani 1 1 d . . . . .
C01M C 0.1889(4) 0.3589(3) 0.8937(2) 0.0211(10) Uani 1 1 d . . . . .
H1 H 0.214852 0.391500 0.931675 0.025 Uiso 1 1 calc R U . . .
C01N C 0.1252(4) 0.3450(4) 0.5741(2) 0.0221(11) Uani 1 1 d . . . . .
C01O C 0.1970(4) 0.4850(3) 0.8613(2) 0.0200(10) Uani 1 1 d . . . . .
H2 H 0.219316 0.511833 0.901291 0.024 Uiso 1 1 calc R U . . .
C01P C 0.6382(4) 0.1595(3) 0.8572(2) 0.0226(11) Uani 1 1 d . . . . .
H20 H 0.624766 0.129611 0.888615 0.027 Uiso 1 1 calc R U . . .
C01Q C 0.3223(4) 0.4256(3) 0.4830(2) 0.0196(10) Uani 1 1 d . . . . .
C01R C 0.1312(4) 0.4039(3) 0.7439(2) 0.0205(10) Uani 1 1 d . . . . .
C01S C 0.5599(4) 0.3730(3) 0.9893(2) 0.0210(10) Uani 1 1 d . . . . .
C01T C 0.1821(4) 0.3626(4) 0.5248(2) 0.0232(11) Uani 1 1 d . . . . .
H8 H 0.160119 0.331126 0.485863 0.028 Uiso 1 1 calc R U . . .
C01U C 0.3509(4) 0.1411(3) 0.3822(2) 0.0208(10) Uani 1 1 d . . . . .
H16 H 0.312777 0.122367 0.345469 0.025 Uiso 1 1 calc R U . . .
C01V C 0.0415(4) 0.2794(4) 0.5635(2) 0.0269(12) Uani 1 1 d . . . . .
H9 H 0.021556 0.251648 0.523400 0.032 Uiso 1 1 calc R U . . .
C01W C 0.1388(4) 0.3582(3) 0.7879(2) 0.0202(10) Uani 1 1 d . . . . .
C01X C 0.6592(4) 0.1225(3) 0.8024(2) 0.0217(10) Uani 1 1 d . . . . .
C01Y C 0.1906(4) 0.5308(3) 0.8189(2) 0.0214(10) Uani 1 1 d . . . . .
C01Z C 0.3767(4) 0.5028(3) 0.4769(2) 0.0206(10) Uani 1 1 d . . . . .
C020 C 0.1002(4) 0.3620(4) 0.6808(2) 0.0218(11) Uani 1 1 d . . . . .
C021 C 0.2604(4) 0.2859(3) 0.9835(2) 0.0229(11) Uani 1 1 d . . . . .
H3 H 0.288592 0.343059 0.989476 0.027 Uiso 1 1 calc R U . . .
C022 C 0.3530(4) 0.0871(3) 0.4191(2) 0.0193(10) Uani 1 1 d . . . . .
H17 H 0.316128 0.031678 0.407773 0.023 Uiso 1 1 calc R U . . .
C023 C 0.5568(4) 0.4827(4) 1.0686(3) 0.0266(12) Uani 1 1 d . . . . .
H21 H 0.582672 0.537457 1.088909 0.032 Uiso 1 1 calc R U . . .
C024 C 0.0177(4) 0.2962(4) 0.6671(3) 0.0271(12) Uani 1 1 d . . . . .
H10 H -0.019191 0.279608 0.699147 0.033 Uiso 1 1 calc R U . . .
C025 C 0.1574(4) 0.4881(4) 0.7604(2) 0.0220(11) Uani 1 1 d . . . . .
H4 H 0.152471 0.518412 0.730479 0.026 Uiso 1 1 calc R U . . .
C026 C 0.6057(4) 0.2730(3) 0.9245(2) 0.0221(11) Uani 1 1 d . . . . .
H22 H 0.588286 0.239498 0.953580 0.027 Uiso 1 1 calc R U . . .
C028 C 0.7518(4) 0.3718(3) 0.7219(2) 0.0188(10) Uani 1 1 d . . . . .
H18 H 0.788132 0.394012 0.759194 0.023 Uiso 1 1 calc R U . . .
C02A C 0.1993(4) 0.2455(3) 0.9332(2) 0.0220(10) Uani 1 1 d . . . . .
C02B C 0.4786(4) 0.3232(3) 1.0095(2) 0.0216(10) Uani 1 1 d . . . . .
H23 H 0.451735 0.268744 0.988771 0.026 Uiso 1 1 calc R U . . .
C02C C 0.4026(4) 0.2867(3) 0.3601(2) 0.0198(10) Uani 1 1 d . . . . .
C02D C 0.1541(4) 0.3875(3) 0.6335(2) 0.0200(10) Uani 1 1 d . . . . .
C02E C 0.6373(4) 0.2597(3) 0.6586(2) 0.0168(9) Uani 1 1 d . . . . .
C02F C 0.2807(4) 0.2427(4) 1.0253(2) 0.0244(11) Uani 1 1 d . . . . .
C02G C 0.1603(4) 0.1609(4) 0.9224(3) 0.0286(12) Uani 1 1 d . . . . .
C02H C 0.4415(4) 0.5115(3) 0.4328(3) 0.0240(11) Uani 1 1 d . . . . .
H11 H 0.478830 0.564169 0.428508 0.029 Uiso 1 1 calc R U . . .
C02I C -0.0131(4) 0.2538(4) 0.6092(3) 0.0297(13) Uani 1 1 d . . . . .
C02J C 0.4518(4) 0.4432(3) 0.3950(2) 0.0238(11) Uani 1 1 d . . . . .
H12 H 0.496334 0.449685 0.365114 0.029 Uiso 1 1 calc R U . . .
C02K C 0.8381(4) 0.5043(3) 0.6894(3) 0.0213(10) Uani 1 1 d . . . . .
C02L C 0.3876(5) 0.2378(4) 1.1132(3) 0.0309(13) Uani 1 1 d . . . . .
C02N C 0.3144(4) 0.2587(4) 0.3145(2) 0.0252(11) Uani 1 1 d . . . . .
C02O C 0.4366(4) 0.3523(4) 1.0597(2) 0.0223(11) Uani 1 1 d . . . . .
C02Q C 0.6600(4) 0.0339(3) 0.7894(3) 0.0252(11) Uani 1 1 d . . . . .
C02S C 0.4767(4) 0.4327(4) 1.0889(3) 0.0272(12) Uani 1 1 d . . . . .
H24 H 0.448924 0.453571 1.123131 0.033 Uiso 1 1 calc R U . . .
C02T C 0.3491(4) 0.2919(4) 1.0795(2) 0.0247(11) Uani 1 1 d . . . . .
C02U C 0.2202(5) 0.6240(4) 0.8330(3) 0.0305(13) Uani 1 1 d . . . . .
C02V C 0.4924(4) 0.3010(4) 0.3243(2) 0.0237(11) Uani 1 1 d . . . . .
C02W C 0.2374(5) 0.1586(4) 1.0155(3) 0.0310(13) Uani 1 1 d . . . . .
H5 H 0.248189 0.128868 1.044449 0.037 Uiso 1 1 calc R U . . .
C02X C 0.1790(5) 0.1179(4) 0.9640(3) 0.0343(14) Uani 1 1 d . . . . .
H6 H 0.151842 0.060587 0.957409 0.041 Uiso 1 1 calc R U . . .
C02Y C 0.2929(5) 0.3352(4) 1.1234(3) 0.0309(13) Uani 1 1 d . . . . .
C02Z C 0.5764(5) -0.0159(4) 0.7438(3) 0.0350(14) Uani 1 1 d . . . . .
H25 H 0.582216 0.007019 0.707219 0.052 Uiso 1 1 calc R U . . .
H26 H 0.577112 -0.072376 0.733823 0.052 Uiso 1 1 calc R U . . .
H27 H 0.516561 -0.014160 0.761167 0.052 Uiso 1 1 calc R U . . .
C031 C 0.6306(5) 0.1657(4) 0.3810(3) 0.0317(13) Uani 1 1 d . . . . .
H70 H 0.634529 0.223948 0.388854 0.038 Uiso 1 1 calc R U . . .
H71 H 0.562996 0.132963 0.377643 0.038 Uiso 1 1 calc R U . . .
C032 C 0.8303(5) 0.5515(4) 0.6400(3) 0.0326(14) Uani 1 1 d . . . . .
H28 H 0.839269 0.520877 0.601100 0.049 Uiso 1 1 calc R U . . .
H29 H 0.767456 0.559358 0.638931 0.049 Uiso 1 1 calc R U . . .
H30 H 0.879140 0.604539 0.648351 0.049 Uiso 1 1 calc R U . . .
C035 C 0.7535(5) 0.0293(4) 0.7621(3) 0.0378(15) Uani 1 1 d . . . . .
H31 H 0.760862 0.053541 0.726074 0.057 Uiso 1 1 calc R U . . .
H32 H 0.806860 0.059168 0.791485 0.057 Uiso 1 1 calc R U . . .
H33 H 0.752193 -0.027550 0.751215 0.057 Uiso 1 1 calc R U . . .
C036 C 0.7348(5) 0.0945(4) 0.4025(3) 0.0366(14) Uani 1 1 d . . . . .
H72 H 0.719342 0.045244 0.420399 0.044 Uiso 1 1 calc R U . . .
H73 H 0.803818 0.122567 0.409626 0.044 Uiso 1 1 calc R U . . .
C038 C 0.7059(5) 0.0727(4) 0.3361(3) 0.0418(16) Uani 1 1 d . . . . .
H74 H 0.651979 0.022083 0.326498 0.050 Uiso 1 1 calc R U . . .
H75 H 0.759456 0.065491 0.312330 0.050 Uiso 1 1 calc R U . . .
C03A C 0.2805(6) 0.6587(4) 0.8923(3) 0.0465(18) Uani 1 1 d . . . . .
H43 H 0.338053 0.641850 0.890098 0.070 Uiso 1 1 calc R U . . .
H44 H 0.298123 0.718150 0.899916 0.070 Uiso 1 1 calc R U . . .
H45 H 0.244086 0.638509 0.925048 0.070 Uiso 1 1 calc R U . . .
C03C C 0.6774(5) 0.1444(5) 0.3236(3) 0.0383(15) Uani 1 1 d . . . . .
H76 H 0.632212 0.129050 0.287837 0.046 Uiso 1 1 calc R U . . .
H77 H 0.733217 0.189721 0.318185 0.046 Uiso 1 1 calc R U . . .
C03E C 0.8619(6) 0.3906(5) 0.9600(4) 0.0488(19) Uani 1 1 d . . . . .
H78 H 0.810241 0.338777 0.948306 0.059 Uiso 1 1 calc R U . . .
H79 H 0.885452 0.395499 1.001963 0.059 Uiso 1 1 calc R U . . .
C03F C 0.8237(6) 0.5542(4) 0.7488(3) 0.0429(17) Uani 1 1 d . . . . .
H34 H 0.760023 0.560254 0.747393 0.064 Uiso 1 1 calc R U . . .
H35 H 0.830722 0.526549 0.781556 0.064 Uiso 1 1 calc R U . . .
H36 H 0.871133 0.607947 0.755522 0.064 Uiso 1 1 calc R U . . .
C03G C -0.1049(4) 0.1822(6) 0.5970(3) 0.053(2) Uani 1 1 d . . . . .
C03H C 0.6482(7) -0.0036(5) 0.8454(3) 0.049(2) Uani 1 1 d . . . . .
H37 H 0.649206 -0.059982 0.834864 0.074 Uiso 1 1 calc R U . . .
H38 H 0.700316 0.027361 0.875437 0.074 Uiso 1 1 calc R U . . .
H39 H 0.587659 -0.002474 0.861880 0.074 Uiso 1 1 calc R U . . .
C03J C 0.9376(5) 0.4946(5) 0.6912(4) 0.0477(19) Uani 1 1 d . . . . .
H40 H 0.946433 0.462446 0.652907 0.072 Uiso 1 1 calc R U . . .
H41 H 0.985126 0.548240 0.697870 0.072 Uiso 1 1 calc R U . . .
H42 H 0.944716 0.466842 0.723904 0.072 Uiso 1 1 calc R U . . .
C03K C 0.8733(7) 0.4934(6) 0.9062(5) 0.061(2) Uani 1 1 d . . . . .
H80 H 0.913990 0.549675 0.921474 0.073 Uiso 1 1 calc R U . . .
H81 H 0.825008 0.494491 0.876052 0.073 Uiso 1 1 calc R U . . .
C03L C 0.9324(8) 0.4407(8) 0.8786(5) 0.074(3) Uani 1 1 d . . . . .
H82 H 0.901062 0.406260 0.840026 0.089 Uiso 1 1 calc R U . . .
H83 H 0.995857 0.474918 0.870976 0.089 Uiso 1 1 calc R U . . .
C03P C -0.1271(11) 0.1336(10) 0.5336(7) 0.032(3) Uani 0.5 1 d . . P A 1
H46 H -0.068977 0.125179 0.517352 0.048 Uiso 0.5 1 calc R U P A 1
H47 H -0.173964 0.080906 0.533773 0.048 Uiso 0.5 1 calc R U P A 1
H48 H -0.152754 0.163289 0.508466 0.048 Uiso 0.5 1 calc R U P A 1
C03T C 0.1325(7) 0.6503(6) 0.8369(7) 0.089(4) Uani 1 1 d . . . . .
H49 H 0.094480 0.627429 0.868230 0.134 Uiso 1 1 calc R U . . .
H50 H 0.150387 0.709663 0.846938 0.134 Uiso 1 1 calc R U . . .
H51 H 0.095181 0.630865 0.798263 0.134 Uiso 1 1 calc R U . . .
C03W C -0.1861(9) 0.1987(9) 0.6260(7) 0.035(3) Uani 0.5 1 d . . P A 1
H52 H -0.165774 0.230235 0.666692 0.053 Uiso 0.5 1 calc R U P A 1
H53 H -0.212989 0.229682 0.602766 0.053 Uiso 0.5 1 calc R U P A 1
H54 H -0.234200 0.147299 0.628074 0.053 Uiso 0.5 1 calc R U P A 1
C03Z C -0.0872(9) 0.1042(8) 0.6308(7) 0.035(3) Uani 0.5 1 d . . P A 1
H55 H -0.033171 0.088508 0.614063 0.052 Uiso 0.5 1 calc R U P A 1
H56 H -0.074385 0.123787 0.674269 0.052 Uiso 0.5 1 calc R U P A 1
H57 H -0.144301 0.057050 0.622967 0.052 Uiso 0.5 1 calc R U P A 1
Cl5 Cl 0.0988(3) 0.1098(3) 1.2086(3) 0.1412(18) Uani 1 1 d . . . . .
Cl4 Cl -0.0050(6) 0.1022(4) 1.1039(3) 0.201(4) Uani 1 1 d . . . . .
Cl24 Cl 0.0046(5) 0.1635(4) 1.3749(4) 0.100(2) Uani 0.5 1 d D U P B 2
Cl22 Cl -0.0835(5) 0.0003(4) 1.3981(4) 0.099(2) Uani 0.5 1 d D U P B 2
Cl6 Cl -0.0976(4) 0.0999(4) 1.2083(5) 0.206(4) Uani 1 1 d . . . . .
Cl23 Cl 0.1099(4) 0.0492(4) 1.3649(4) 0.095(2) Uani 0.5 1 d D U P B 2
C39 C -0.0986(10) 0.1711(7) 0.9631(5) 0.083(4) Uani 1 1 d . . . . .
H86 H -0.096793 0.186447 0.922740 0.099 Uiso 1 1 calc R U . . .
C40 C 0.2822(11) 0.6580(5) 0.7848(4) 0.090(5) Uani 1 1 d . . . . .
H58 H 0.338685 0.639692 0.783376 0.134 Uiso 1 1 calc R U . . .
H59 H 0.246165 0.638647 0.745628 0.134 Uiso 1 1 calc R U . . .
H60 H 0.301370 0.717444 0.794303 0.134 Uiso 1 1 calc R U . . .
C41 C -0.0079(12) 0.0704(9) 1.1718(8) 0.119(6) Uani 1 1 d . . . . .
H87 H -0.025044 0.009870 1.164105 0.143 Uiso 1 1 calc R U . . .
C42 C -0.0038(7) 0.0605(7) 1.3555(7) 0.076(6) Uani 0.5 1 d D U P B 2
H88 H -0.026465 0.040895 1.312203 0.092 Uiso 0.5 1 calc R U P B 2
Cl10 Cl 0.3369(6) 0.2878(5) 0.5888(3) 0.095(2) Uani 0.5 1 d . . P C 2
Cl11 Cl 0.1853(6) 0.1593(6) 0.5138(3) 0.097(2) Uani 0.5 1 d . . P C 2
Cl12 Cl 0.1832(5) 0.1968(5) 0.6448(3) 0.0831(17) Uani 0.5 1 d . . P C 2
C43 C 0.2491(19) 0.1929(19) 0.5860(10) 0.084(8) Uani 0.5 1 d . . P C 2
H104 H 0.283607 0.152871 0.589973 0.100 Uiso 0.5 1 calc R U P C 2
Cl7 Cl 0.4168(6) 0.3603(6) 0.6668(4) 0.125(3) Uani 0.5 1 d D U P D 1
Cl8 Cl 0.3845(6) 0.4654(9) 0.7689(4) 0.163(5) Uani 0.5 1 d D U P D 1
C44 C 0.4600(12) 0.4428(11) 0.7226(7) 0.073(6) Uani 0.5 1 d D U P D 1
H106 H 0.491486 0.490968 0.704565 0.087 Uiso 0.5 1 calc R U P D 1
C45 C -0.1739(9) 0.2315(10) 0.5637(9) 0.049(4) Uani 0.5 1 d . . P A -1
H61 H -0.147449 0.244907 0.526211 0.073 Uiso 0.5 1 calc R U P A -1
H62 H -0.239238 0.195628 0.555256 0.073 Uiso 0.5 1 calc R U P A -1
H63 H -0.173418 0.281531 0.591307 0.073 Uiso 0.5 1 calc R U P A -1
C46 C -0.1475(13) 0.1653(12) 0.6502(8) 0.060(6) Uani 0.5 1 d . . P A -1
H64 H -0.147221 0.216197 0.676427 0.091 Uiso 0.5 1 calc R U P A -1
H65 H -0.212983 0.130264 0.640387 0.091 Uiso 0.5 1 calc R U P A -1
H66 H -0.111854 0.137656 0.670790 0.091 Uiso 0.5 1 calc R U P A -1
C47 C -0.0932(11) 0.1227(10) 0.5489(8) 0.035(3) Uani 0.5 1 d . . P A -1
H67 H -0.061752 0.149348 0.517014 0.052 Uiso 0.5 1 calc R U P A -1
H68 H -0.054309 0.092512 0.563387 0.052 Uiso 0.5 1 calc R U P A -1
H69 H -0.155438 0.085120 0.532984 0.052 Uiso 0.5 1 calc R U P A -1
C48 C 0.9405(14) 0.3934(10) 0.9189(8) 0.140(8) Uani 1 1 d . . . . .
H84 H 1.002617 0.416761 0.942182 0.168 Uiso 1 1 calc R U . . .
H85 H 0.935931 0.337945 0.897501 0.168 Uiso 1 1 calc R U . . .
C49 C 0.2710(7) 0.1187(6) 0.7777(5) 0.063(3) Uani 1 1 d D . . . .
H107 H 0.265241 0.101434 0.733420 0.076 Uiso 1 1 calc R U . . .
H108 H 0.230349 0.073478 0.794835 0.076 Uiso 1 1 calc R U . . .
C50 C 0.3694(9) 0.1362(9) 0.7997(9) 0.127(6) Uani 1 1 d D . . . .
H109 H 0.399924 0.096677 0.778941 0.152 Uiso 1 1 calc R U . . .
H110 H 0.376936 0.140926 0.843756 0.152 Uiso 1 1 calc R U . . .
C51 C 0.3207(10) 0.2541(9) 0.7879(13) 0.158(9) Uani 1 1 d D . . . .
H111 H 0.333702 0.297623 0.824140 0.190 Uiso 1 1 calc R U . . .
H112 H 0.311377 0.277392 0.752563 0.190 Uiso 1 1 calc R U . . .
C52 C 0.4030(13) 0.2184(12) 0.7802(16) 0.234(16) Uani 1 1 d D . . . .
H113 H 0.459784 0.254624 0.805445 0.281 Uiso 1 1 calc R U . . .
H114 H 0.419144 0.211316 0.737724 0.281 Uiso 1 1 calc R U . . .
Cl16 Cl 0.8023(6) 0.4217(5) 0.4513(5) 0.119(3) Uani 0.5 1 d D U P E 1
Cl17 Cl 0.8866(19) 0.3378(17) 0.3663(11) 0.339(12) Uani 0.5 1 d D U P E 1
Cl18 Cl 0.9796(18) 0.407(2) 0.4814(14) 0.422(15) Uani 0.5 1 d D U P E 1
Cl19 Cl 0.2727(3) 0.2227(3) 0.5581(3) 0.0617(12) Uani 0.5 1 d D U P F 1
Cl20 Cl 0.1228(5) 0.0832(5) 0.5051(3) 0.095(2) Uani 0.5 1 d D U P F 1
Cl21 Cl 0.1606(4) 0.1236(8) 0.6337(4) 0.117(3) Uani 0.5 1 d D U P F 1
C54 C 0.2086(11) 0.1225(10) 0.5649(7) 0.079(7) Uani 0.5 1 d D U P F 1
H105 H 0.253027 0.088921 0.561871 0.094 Uiso 0.5 1 calc R U P F 1
C55 C 0.9066(12) 0.3913(13) 0.4406(6) 0.34(5) Uani 0.5 1 d D U P G 2
H116 H 0.959890 0.443227 0.447977 0.411 Uiso 0.5 1 calc R U P G 2
Cl9 Cl 0.5435(7) 0.4183(6) 0.7604(5) 0.145(3) Uani 0.5 1 d D U P D 1
Cl25 Cl 0.5409(10) 0.0348(9) 0.0246(6) 0.199(5) Uani 0.5 1 d D U P . .
Cl26 Cl 0.6719(15) 0.0715(14) 0.1286(9) 0.300(10) Uani 0.5 1 d D U P . .
Cl27 Cl 0.541(3) -0.0882(15) 0.0923(16) 0.484(18) Uani 0.5 1 d D U P . .
C56 C 0.6105(15) -0.0025(12) 0.0668(9) 0.105(9) Uani 0.5 1 d D U P . .
H115 H 0.658060 -0.018891 0.040664 0.126 Uiso 0.5 1 calc R U P . .
Cl28 Cl 0.8551(11) 0.3687(8) 0.5075(5) 0.178(5) Uani 0.5 1 d D U P G 2
Cl29 Cl 0.8135(6) 0.3952(6) 0.3937(4) 0.108(2) Uani 0.5 1 d D U P G 2
Cl30 Cl 0.9431(10) 0.3084(9) 0.4057(6) 0.180(5) Uani 0.5 1 d D U P G 2
C58 C 0.8679(17) 0.3511(14) 0.4431(11) 0.19(2) Uani 0.5 1 d D U P E 1
H117 H 0.836090 0.299588 0.457196 0.228 Uiso 0.5 1 calc R U P E 1
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'
Mo Mo -1.6832 0.6857 '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
O00R Mo01 O00P 105.5(2) . . ?
O00R Mo01 O00M 97.63(19) . . ?
O00P Mo01 O00M 101.88(18) . . ?
O00R Mo01 O00F 94.71(18) . . ?
O00P Mo01 O00F 95.43(17) . . ?
O00M Mo01 O00F 155.15(15) . . ?
O00R Mo01 N00U 99.62(18) . . ?
O00P Mo01 N00U 153.81(17) . . ?
O00M Mo01 N00U 81.67(15) . . ?
O00F Mo01 N00U 75.04(15) . . ?
O00R Mo01 O00L 171.94(17) . . ?
O00P Mo01 O00L 81.07(17) . . ?
O00M Mo01 O00L 85.33(15) . . ?
O00F Mo01 O00L 79.86(14) . . ?
N00U Mo01 O00L 73.31(14) . . ?
O3 Mo02 O4 106.4(3) . . ?
O3 Mo02 O00J 98.0(2) . . ?
O4 Mo02 O00J 103.0(2) . . ?
O3 Mo02 O00S 99.3(2) . . ?
O4 Mo02 O00S 94.7(2) . . ?
O00J Mo02 O00S 150.53(17) . . ?
O3 Mo02 N010 92.8(2) . . ?
O4 Mo02 N010 159.7(2) . . ?
O00J Mo02 N010 80.18(16) . . ?
O00S Mo02 N010 75.34(17) . . ?
O3 Mo02 O2 167.7(2) . . ?
O4 Mo02 O2 85.9(2) . . ?
O00J Mo02 O2 79.08(18) . . ?
O00S Mo02 O2 78.91(19) . . ?
N010 Mo02 O2 74.93(17) . . ?
C01E O00F Mo01 120.9(3) . . ?
C01W O00J Mo02 134.9(3) . . ?
C02E O00M Mo01 139.8(3) . . ?
C02G O00S Mo02 121.2(4) . . ?
C031 O00T C036 109.2(5) . . ?
C019 N00U C016 120.5(4) . . ?
C019 N00U Mo01 127.1(3) . . ?
C016 N00U Mo01 112.0(3) . . ?
C01T N00V C01Q 119.8(5) . . ?
C51 O2 C49 102.2(8) . . ?
C51 O2 Mo02 131.9(7) . . ?
C49 O2 Mo02 125.3(5) . . ?
C026 N00Y C01S 120.4(5) . . ?
C01M N010 C02A 122.1(5) . . ?
C01M N010 Mo02 126.0(4) . . ?
C02A N010 Mo02 111.5(3) . . ?
C03K O1 C03E 108.8(6) . . ?
C02E C014 C01K 119.4(5) . . ?
C02E C014 C019 123.4(5) . . ?
C01K C014 C019 117.2(5) . . ?
C016 C015 C01A 119.9(5) . . ?
C015 C016 C01E 120.6(5) . . ?
C015 C016 N00U 125.8(5) . . ?
C01E C016 N00U 113.6(4) . . ?
C01D C017 C01H 118.2(5) . . ?
C01D C017 C01F 121.9(5) . . ?
C01H C017 C01F 119.9(5) . . ?
C01Q C018 C01C 121.2(5) . . ?
N00U C019 C014 125.5(5) . . ?
C01U C01A C015 118.9(5) . . ?
C01U C01A C02C 123.8(5) . . ?
C015 C01A C02C 117.4(5) . . ?
C02J C01C C018 118.4(5) . . ?
C02J C01C C02C 124.6(5) . . ?
C018 C01C C02C 117.0(5) . . ?
C017 C01D C01X 123.4(5) . . ?
O00F C01E C022 122.4(5) . . ?
O00F C01E C016 118.0(4) . . ?
C022 C01E C016 119.6(5) . . ?
C028 C01F C02E 117.8(5) . . ?
C028 C01F C017 121.2(5) . . ?
C02E C01F C017 121.0(5) . . ?
C01K C01G C028 116.8(5) . . ?
C01K C01G C02K 122.4(5) . . ?
C028 C01G C02K 120.8(5) . . ?
O00Q C01H C01I 121.1(5) . . ?
O00Q C01H C017 119.0(5) . . ?
C01I C01H C017 119.9(5) . . ?
C01H C01I C01P 119.5(5) . . ?
C01H C01I C026 121.3(5) . . ?
C01P C01I C026 118.9(5) . . ?
C01W C01J C01O 119.9(5) . . ?
C01W C01J C01M 123.1(5) . . ?
C01O C01J C01M 116.7(5) . . ?
C01G C01K C014 121.9(5) . . ?
O00K C01L C01S 122.5(5) . . ?
O00K C01L C023 118.8(5) . . ?
C01S C01L C023 118.7(6) . . ?
N010 C01M C01J 124.5(5) . . ?
C01V C01N C02D 119.0(5) . . ?
C01V C01N C01T 118.7(5) . . ?
C02D C01N C01T 122.1(5) . . ?
C01Y C01O C01J 122.1(5) . . ?
C01X C01P C01I 121.9(5) . . ?
C018 C01Q C01Z 119.8(5) . . ?
C018 C01Q N00V 122.5(5) . . ?
C01Z C01Q N00V 117.6(5) . . ?
C025 C01R C01W 118.8(5) . . ?
C025 C01R C020 121.4(5) . . ?
C01W C01R C020 119.8(5) . . ?
C01L C01S C02B 120.4(5) . . ?
C01L C01S N00Y 117.5(5) . . ?
C02B C01S N00Y 122.1(5) . . ?
N00V C01T C01N 122.6(5) . . ?
C022 C01U C01A 121.1(5) . . ?
C02I C01V C01N 122.5(5) . . ?
O00J C01W C01J 121.9(5) . . ?
O00J C01W C01R 118.9(5) . . ?
C01J C01W C01R 118.9(5) . . ?
C01P C01X C01D 117.0(5) . . ?
C01P C01X C02Q 122.7(5) . . ?
C01D C01X C02Q 120.1(5) . . ?
C01O C01Y C025 116.7(5) . . ?
C01O C01Y C02U 123.0(5) . . ?
C025 C01Y C02U 120.2(5) . . ?
O00N C01Z C01Q 121.8(5) . . ?
O00N C01Z C02H 118.5(5) . . ?
C01Q C01Z C02H 119.7(5) . . ?
C024 C020 C02D 118.5(5) . . ?
C024 C020 C01R 121.1(5) . . ?
C02D C020 C01R 120.4(5) . . ?
C02A C021 C02F 120.2(5) . . ?
C01U C022 C01E 119.8(5) . . ?
C02S C023 C01L 120.6(6) . . ?
C02I C024 C020 123.3(5) . . ?
C01R C025 C01Y 123.6(5) . . ?
N00Y C026 C01I 121.9(5) . . ?
C01G C028 C01F 124.2(5) . . ?
C021 C02A C02G 120.6(5) . . ?
C021 C02A N010 126.2(5) . . ?
C02G C02A N010 113.1(5) . . ?
C02O C02B C01S 120.9(5) . . ?
C01A C02C C01C 110.4(4) . . ?
C01A C02C C02V 108.1(4) . . ?
C01C C02C C02V 111.7(4) . . ?
C01A C02C C02N 112.4(4) . . ?
C01C C02C C02N 106.0(4) . . ?
C02V C02C C02N 108.2(4) . . ?
O00O C02D C020 119.3(5) . . ?
O00O C02D C01N 121.0(5) . . ?
C020 C02D C01N 119.5(5) . . ?
O00M C02E C014 121.2(4) . . ?
O00M C02E C01F 119.2(4) . . ?
C014 C02E C01F 119.6(5) . . ?
C021 C02F C02W 118.5(5) . . ?
C021 C02F C02T 116.9(5) . . ?
C02W C02F C02T 124.5(5) . . ?
O00S C02G C02X 121.9(6) . . ?
O00S C02G C02A 118.7(5) . . ?
C02X C02G C02A 119.4(6) . . ?
C01Z C02H C02J 120.1(5) . . ?
C01V C02I C024 117.2(6) . . ?
C01V C02I C03G 121.9(5) . . ?
C024 C02I C03G 120.9(5) . . ?
C01C C02J C02H 120.8(5) . . ?
C03F C02K C03J 109.8(6) . . ?
C03F C02K C032 107.5(5) . . ?
C03J C02K C032 108.5(5) . . ?
C03F C02K C01G 110.3(5) . . ?
C03J C02K C01G 108.5(5) . . ?
C032 C02K C01G 112.2(4) . . ?
F00E C02L F00D 106.9(5) . . ?
F00E C02L F00H 106.6(5) . . ?
F00D C02L F00H 106.6(5) . . ?
F00E C02L C02T 112.1(5) . . ?
F00D C02L C02T 111.2(4) . . ?
F00H C02L C02T 113.0(5) . . ?
F007 C02N F00C 107.2(5) . . ?
F007 C02N F008 107.8(5) . . ?
F00C C02N F008 106.7(4) . . ?
F007 C02N C02C 111.0(4) . . ?
F00C C02N C02C 111.6(5) . . ?
F008 C02N C02C 112.4(5) . . ?
C02B C02O C02S 118.4(5) . . ?
C02B C02O C02T 116.9(5) . . ?
C02S C02O C02T 124.7(5) . . ?
C03H C02Q C01X 112.5(5) . . ?
C03H C02Q C02Z 107.8(6) . . ?
C01X C02Q C02Z 108.3(5) . . ?
C03H C02Q C035 109.6(6) . . ?
C01X C02Q C035 109.4(5) . . ?
C02Z C02Q C035 109.0(5) . . ?
C023 C02S C02O 121.0(5) . . ?
C02F C02T C02O 110.9(4) . . ?
C02F C02T C02Y 107.3(5) . . ?
C02O C02T C02Y 112.1(5) . . ?
C02F C02T C02L 112.5(5) . . ?
C02O C02T C02L 106.2(5) . . ?
C02Y C02T C02L 107.9(4) . . ?
C03T C02U C40 111.6(9) . . ?
C03T C02U C03A 109.0(7) . . ?
C40 C02U C03A 106.0(7) . . ?
C03T C02U C01Y 108.6(6) . . ?
C40 C02U C01Y 110.0(6) . . ?
C03A C02U C01Y 111.6(5) . . ?
F00B C02V F009 107.2(5) . . ?
F00B C02V F006 106.6(4) . . ?
F009 C02V F006 106.2(4) . . ?
F00B C02V C02C 113.5(5) . . ?
F009 C02V C02C 111.5(4) . . ?
F006 C02V C02C 111.5(5) . . ?
C02X C02W C02F 121.1(5) . . ?
C02G C02X C02W 120.0(6) . . ?
F00A C02Y F00G 107.0(5) . . ?
F00A C02Y F00I 106.1(5) . . ?
F00G C02Y F00I 107.0(5) . . ?
F00A C02Y C02T 111.4(4) . . ?
F00G C02Y C02T 113.1(5) . . ?
F00I C02Y C02T 111.7(5) . . ?
O00T C031 C03C 106.5(5) . . ?
O00T C036 C038 105.5(5) . . ?
C036 C038 C03C 103.9(6) . . ?
C038 C03C C031 100.7(5) . . ?
O1 C03E C48 106.2(7) . . ?
C46 C03G C47 124.7(13) . . ?
C46 C03G C03W 46.5(11) . . ?
C47 C03G C03W 134.7(10) . . ?
C46 C03G C03P 129.8(10) . . ?
C47 C03G C03P 27.3(7) . . ?
C03W C03G C03P 114.6(9) . . ?
C46 C03G C02I 112.2(8) . . ?
C47 C03G C02I 109.0(8) . . ?
C03W C03G C02I 114.4(8) . . ?
C03P C03G C02I 117.2(7) . . ?
C46 C03G C45 105.8(13) . . ?
C47 C03G C45 104.0(11) . . ?
C03W C03G C45 59.2(9) . . ?
C03P C03G C45 77.1(10) . . ?
C02I C03G C45 97.0(8) . . ?
C46 C03G C03Z 59.0(12) . . ?
C47 C03G C03Z 74.6(10) . . ?
C03W C03G C03Z 103.1(9) . . ?
C03P C03G C03Z 96.9(10) . . ?
C02I C03G C03Z 107.6(7) . . ?
C45 C03G C03Z 154.5(7) . . ?
O1 C03K C03L 106.2(7) . . ?
C48 C03L C03K 106.8(8) . . ?
C47 C03P C03G 69(2) . . ?
C46 C03W C03G 64.5(11) . . ?
C46 C03W C45 134.4(14) . . ?
C03G C03W C45 69.9(9) . . ?
C46 C03Z C03G 49.1(8) . . ?
C46 C03Z C47 89.2(10) . . ?
C03G C03Z C47 44.5(6) . . ?
Cl2 C39 Cl1 110.1(6) . . ?
Cl2 C39 Cl3 113.4(8) . . ?
Cl1 C39 Cl3 109.6(6) . . ?
Cl5 C41 Cl6 114.7(11) . . ?
Cl5 C41 Cl4 109.5(10) . . ?
Cl6 C41 Cl4 105.5(10) . . ?
Cl24 C42 Cl22 112.8(7) . . ?
Cl24 C42 Cl23 109.1(7) . . ?
Cl22 C42 Cl23 109.8(7) . . ?
Cl12 C43 Cl10 110.5(17) . . ?
Cl12 C43 Cl11 115.8(15) . . ?
Cl10 C43 Cl11 110.2(11) . . ?
Cl8 C44 Cl9 109.6(10) . . ?
Cl8 C44 Cl7 116.7(12) . . ?
Cl9 C44 Cl7 103.2(10) . . ?
C03W C45 C03G 50.8(7) . . ?
C03W C46 C03G 69.0(13) . . ?
C03W C46 C03Z 135.7(16) . . ?
C03G C46 C03Z 71.8(11) . . ?
C03P C47 C03G 84(2) . . ?
C03P C47 C03Z 130(2) . . ?
C03G C47 C03Z 60.9(9) . . ?
C03L C48 C03E 108.0(10) . . ?
O2 C49 C50 111.2(8) . . ?
C49 C50 C52 94.5(12) . . ?
O2 C51 C52 107.0(12) . . ?
C51 C52 C50 106.1(13) . . ?
Cl21 C54 Cl20 112.7(9) . . ?
Cl21 C54 Cl19 109.8(10) . . ?
Cl20 C54 Cl19 107.5(8) . . ?
Cl29 C55 Cl30 106.6(10) . . ?
Cl29 C55 Cl28 105.4(9) . . ?
Cl30 C55 Cl28 108.3(10) . . ?
Cl25 Cl25 C56 115.9(15) 2_655 . ?
Cl25 C56 Cl27 110.7(12) . . ?
Cl25 C56 Cl26 111.5(11) . . ?
Cl27 C56 Cl26 109.4(11) . . ?
Cl17 C58 Cl16 102.5(10) . . ?
Cl17 C58 Cl18 106.4(12) . . ?
Cl16 C58 Cl18 104.0(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
Mo01 O00R 1.694(4) . ?
Mo01 O00P 1.702(4) . ?
Mo01 O00M 1.926(4) . ?
Mo01 O00F 2.012(4) . ?
Mo01 N00U 2.251(4) . ?
Mo01 O00L 2.345(4) . ?
Mo02 O3 1.694(5) . ?
Mo02 O4 1.703(5) . ?
Mo02 O00J 1.938(4) . ?
Mo02 O00S 1.986(4) . ?
Mo02 N010 2.269(5) . ?
Mo02 O2 2.342(5) . ?
Cl1 C39 1.759(13) . ?
Cl2 C39 1.726(14) . ?
Cl3 C39 1.778(12) . ?
F006 C02V 1.346(7) . ?
F007 C02N 1.328(7) . ?
F008 C02N 1.346(7) . ?
F009 C02V 1.340(7) . ?
F00A C02Y 1.340(7) . ?
F00B C02V 1.337(6) . ?
F00C C02N 1.336(6) . ?
F00D C02L 1.340(7) . ?
F00E C02L 1.337(8) . ?
O00F C01E 1.356(6) . ?
F00G C02Y 1.340(8) . ?
F00H C02L 1.340(8) . ?
F00I C02Y 1.343(8) . ?
O00J C01W 1.342(7) . ?
O00K C01L 1.356(7) . ?
O00M C02E 1.337(6) . ?
O00N C01Z 1.358(7) . ?
O00O C02D 1.356(7) . ?
O00Q C01H 1.355(7) . ?
O00S C02G 1.350(7) . ?
O00T C031 1.428(8) . ?
O00T C036 1.456(8) . ?
N00U C019 1.296(7) . ?
N00U C016 1.432(6) . ?
N00V C01T 1.292(8) . ?
N00V C01Q 1.417(7) . ?
O2 C51 1.427(13) . ?
O2 C49 1.450(8) . ?
N00Y C026 1.285(7) . ?
N00Y C01S 1.418(7) . ?
N010 C01M 1.289(7) . ?
N010 C02A 1.421(7) . ?
O1 C03K 1.430(10) . ?
O1 C03E 1.431(9) . ?
C014 C02E 1.405(7) . ?
C014 C01K 1.414(7) . ?
C014 C019 1.432(7) . ?
C015 C016 1.385(7) . ?
C015 C01A 1.398(7) . ?
C016 C01E 1.392(7) . ?
C017 C01D 1.387(8) . ?
C017 C01H 1.404(7) . ?
C017 C01F 1.491(7) . ?
C018 C01Q 1.383(8) . ?
C018 C01C 1.403(7) . ?
C01A C01U 1.394(7) . ?
C01A C02C 1.539(7) . ?
C01C C02J 1.386(8) . ?
C01C C02C 1.543(7) . ?
C01D C01X 1.402(7) . ?
C01E C022 1.385(7) . ?
C01F C028 1.394(7) . ?
C01F C02E 1.409(7) . ?
C01G C01K 1.380(7) . ?
C01G C028 1.389(7) . ?
C01G C02K 1.538(7) . ?
C01H C01I 1.403(7) . ?
C01I C01P 1.403(8) . ?
C01I C026 1.447(7) . ?
C01J C01W 1.407(7) . ?
C01J C01O 1.414(8) . ?
C01J C01M 1.439(7) . ?
C01L C01S 1.393(8) . ?
C01L C023 1.397(8) . ?
C01N C01V 1.403(8) . ?
C01N C02D 1.411(7) . ?
C01N C01T 1.432(7) . ?
C01O C01Y 1.381(7) . ?
C01P C01X 1.379(8) . ?
C01Q C01Z 1.390(8) . ?
C01R C025 1.392(8) . ?
C01R C01W 1.412(7) . ?
C01R C020 1.486(7) . ?
C01S C02B 1.399(8) . ?
C01U C022 1.381(7) . ?
C01V C02I 1.380(8) . ?
C01X C02Q 1.535(8) . ?
C01Y C025 1.404(8) . ?
C01Y C02U 1.536(8) . ?
C01Z C02H 1.391(8) . ?
C020 C024 1.396(8) . ?
C020 C02D 1.406(7) . ?
C021 C02A 1.388(8) . ?
C021 C02F 1.399(7) . ?
C023 C02S 1.389(9) . ?
C024 C02I 1.386(8) . ?
C02A C02G 1.400(8) . ?
C02B C02O 1.393(7) . ?
C02C C02V 1.545(8) . ?
C02C C02N 1.556(8) . ?
C02F C02W 1.401(9) . ?
C02F C02T 1.534(8) . ?
C02G C02X 1.384(9) . ?
C02H C02J 1.392(8) . ?
C02I C03G 1.536(9) . ?
C02K C03F 1.522(9) . ?
C02K C03J 1.532(8) . ?
C02K C032 1.534(8) . ?
C02L C02T 1.545(8) . ?
C02O C02S 1.394(8) . ?
C02O C02T 1.542(8) . ?
C02Q C03H 1.523(8) . ?
C02Q C02Z 1.541(9) . ?
C02Q C035 1.541(9) . ?
C02T C02Y 1.543(8) . ?
C02U C03T 1.501(11) . ?
C02U C40 1.526(11) . ?
C02U C03A 1.529(9) . ?
C02W C02X 1.390(9) . ?
C031 C03C 1.522(9) . ?
C036 C038 1.511(11) . ?
C038 C03C 1.513(11) . ?
C03E C48 1.494(13) . ?
C03G C46 1.407(17) . ?
C03G C47 1.419(18) . ?
C03G C03W 1.456(14) . ?
C03G C03P 1.512(16) . ?
C03G C45 1.763(18) . ?
C03G C03Z 1.768(17) . ?
C03K C03L 1.517(13) . ?
C03L C48 1.368(16) . ?
C03P C47 0.698(18) . ?
C03W C46 1.13(3) . ?
C03W C45 1.61(2) . ?
C03Z C46 1.60(3) . ?
C03Z C47 1.95(2) . ?
Cl5 C41 1.669(16) . ?
Cl4 C41 1.730(18) . ?
Cl24 C42 1.751(9) . ?
Cl22 C42 1.760(9) . ?
Cl6 C41 1.73(2) . ?
Cl23 C42 1.767(9) . ?
Cl10 C43 1.77(3) . ?
Cl11 C43 1.79(3) . ?
Cl12 C43 1.67(2) . ?
Cl7 C44 1.698(16) . ?
Cl8 C44 1.628(15) . ?
C44 Cl9 1.695(15) . ?
C49 C50 1.460(12) . ?
C50 C52 1.531(17) . ?
C51 C52 1.525(16) . ?
Cl16 C58 1.776(10) . ?
Cl17 C58 1.753(10) . ?
Cl18 C58 1.776(10) . ?
Cl19 C54 1.772(16) . ?
Cl20 C54 1.743(15) . ?
Cl21 C54 1.723(15) . ?
C55 Cl29 1.756(10) . ?
C55 Cl30 1.760(10) . ?
C55 Cl28 1.762(10) . ?
Cl25 Cl25 1.67(3) 2_655 ?
Cl25 C56 1.736(10) . ?
Cl26 C56 1.759(10) . ?
Cl27 C56 1.751(10) . ?
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
C01A C015 C016 C01E -2.1(7) . . . . ?
C01A C015 C016 N00U -178.4(5) . . . . ?
C019 N00U C016 C015 -15.3(7) . . . . ?
Mo01 N00U C016 C015 171.6(4) . . . . ?
C019 N00U C016 C01E 168.2(5) . . . . ?
Mo01 N00U C016 C01E -5.0(5) . . . . ?
C016 N00U C019 C014 178.3(5) . . . . ?
Mo01 N00U C019 C014 -9.7(7) . . . . ?
C02E C014 C019 N00U 3.7(8) . . . . ?
C01K C014 C019 N00U -175.3(5) . . . . ?
C016 C015 C01A C01U -0.7(7) . . . . ?
C016 C015 C01A C02C 179.6(5) . . . . ?
C01Q C018 C01C C02J 0.1(8) . . . . ?
C01Q C018 C01C C02C -178.7(5) . . . . ?
C01H C017 C01D C01X -0.7(8) . . . . ?
C01F C017 C01D C01X -178.2(5) . . . . ?
Mo01 O00F C01E C022 -174.3(4) . . . . ?
Mo01 O00F C01E C016 6.0(6) . . . . ?
C015 C016 C01E O00F -176.7(4) . . . . ?
N00U C016 C01E O00F 0.1(6) . . . . ?
C015 C016 C01E C022 3.6(7) . . . . ?
N00U C016 C01E C022 -179.7(4) . . . . ?
C01D C017 C01F C028 -132.5(6) . . . . ?
C01H C017 C01F C028 50.0(7) . . . . ?
C01D C017 C01F C02E 49.0(7) . . . . ?
C01H C017 C01F C02E -128.5(6) . . . . ?
C01D C017 C01H O00Q 179.5(5) . . . . ?
C01F C017 C01H O00Q -3.0(8) . . . . ?
C01D C017 C01H C01I -1.4(8) . . . . ?
C01F C017 C01H C01I 176.1(5) . . . . ?
O00Q C01H C01I C01P -179.3(5) . . . . ?
C017 C01H C01I C01P 1.7(8) . . . . ?
O00Q C01H C01I C026 6.4(8) . . . . ?
C017 C01H C01I C026 -172.6(5) . . . . ?
C028 C01G C01K C014 -1.7(7) . . . . ?
C02K C01G C01K C014 178.2(5) . . . . ?
C02E C014 C01K C01G -2.1(8) . . . . ?
C019 C014 C01K C01G 177.0(5) . . . . ?
C02A N010 C01M C01J 173.3(5) . . . . ?
Mo02 N010 C01M C01J -14.3(8) . . . . ?
C01W C01J C01M N010 -4.1(9) . . . . ?
C01O C01J C01M N010 -178.4(5) . . . . ?
C01W C01J C01O C01Y 0.4(8) . . . . ?
C01M C01J C01O C01Y 174.8(5) . . . . ?
C01H C01I C01P C01X 0.3(8) . . . . ?
C026 C01I C01P C01X 174.7(5) . . . . ?
C01C C018 C01Q C01Z 0.0(8) . . . . ?
C01C C018 C01Q N00V -175.5(5) . . . . ?
C01T N00V C01Q C018 -37.6(7) . . . . ?
C01T N00V C01Q C01Z 146.8(5) . . . . ?
O00K C01L C01S C02B -179.8(5) . . . . ?
C023 C01L C01S C02B 0.0(8) . . . . ?
O00K C01L C01S N00Y -3.6(8) . . . . ?
C023 C01L C01S N00Y 176.3(5) . . . . ?
C026 N00Y C01S C01L 144.7(5) . . . . ?
C026 N00Y C01S C02B -39.1(8) . . . . ?
C01Q N00V C01T C01N 169.7(5) . . . . ?
C01V C01N C01T N00V -177.0(5) . . . . ?
C02D C01N C01T N00V -1.7(9) . . . . ?
C015 C01A C01U C022 2.0(8) . . . . ?
C02C C01A C01U C022 -178.3(5) . . . . ?
C02D C01N C01V C02I -1.3(9) . . . . ?
C01T C01N C01V C02I 174.1(6) . . . . ?
Mo02 O00J C01W C01J 29.6(8) . . . . ?
Mo02 O00J C01W C01R -155.6(4) . . . . ?
C01O C01J C01W O00J 174.1(5) . . . . ?
C01M C01J C01W O00J 0.0(8) . . . . ?
C01O C01J C01W C01R -0.7(8) . . . . ?
C01M C01J C01W C01R -174.8(5) . . . . ?
C025 C01R C01W O00J -174.2(5) . . . . ?
C020 C01R C01W O00J 2.9(8) . . . . ?
C025 C01R C01W C01J 0.7(8) . . . . ?
C020 C01R C01W C01J 177.9(5) . . . . ?
C01I C01P C01X C01D -2.3(8) . . . . ?
C01I C01P C01X C02Q -178.8(5) . . . . ?
C017 C01D C01X C01P 2.6(8) . . . . ?
C017 C01D C01X C02Q 179.2(5) . . . . ?
C01J C01O C01Y C025 -0.1(8) . . . . ?
C01J C01O C01Y C02U -178.5(5) . . . . ?
C018 C01Q C01Z O00N 179.5(5) . . . . ?
N00V C01Q C01Z O00N -4.8(8) . . . . ?
C018 C01Q C01Z C02H 0.0(8) . . . . ?
N00V C01Q C01Z C02H 175.7(5) . . . . ?
C025 C01R C020 C024 -131.5(6) . . . . ?
C01W C01R C020 C024 51.4(8) . . . . ?
C025 C01R C020 C02D 49.0(8) . . . . ?
C01W C01R C020 C02D -128.0(6) . . . . ?
C01A C01U C022 C01E -0.6(8) . . . . ?
O00F C01E C022 C01U 178.0(5) . . . . ?
C016 C01E C022 C01U -2.2(8) . . . . ?
O00K C01L C023 C02S -179.4(5) . . . . ?
C01S C01L C023 C02S 0.7(8) . . . . ?
C02D C020 C024 C02I 1.1(9) . . . . ?
C01R C020 C024 C02I -178.4(6) . . . . ?
C01W C01R C025 C01Y -0.4(8) . . . . ?
C020 C01R C025 C01Y -177.5(5) . . . . ?
C01O C01Y C025 C01R 0.1(8) . . . . ?
C02U C01Y C025 C01R 178.5(5) . . . . ?
C01S N00Y C026 C01I 171.9(5) . . . . ?
C01H C01I C026 N00Y -5.0(9) . . . . ?
C01P C01I C026 N00Y -179.4(5) . . . . ?
C01K C01G C028 C01F 1.7(8) . . . . ?
C02K C01G C028 C01F -178.2(5) . . . . ?
C02E C01F C028 C01G 2.2(8) . . . . ?
C017 C01F C028 C01G -176.3(5) . . . . ?
C02F C021 C02A C02G -2.6(9) . . . . ?
C02F C021 C02A N010 179.3(5) . . . . ?
C01M N010 C02A C021 -12.1(9) . . . . ?
Mo02 N010 C02A C021 174.5(5) . . . . ?
C01M N010 C02A C02G 169.7(5) . . . . ?
Mo02 N010 C02A C02G -3.7(6) . . . . ?
C01L C01S C02B C02O -0.8(8) . . . . ?
N00Y C01S C02B C02O -176.9(5) . . . . ?
C01U C01A C02C C01C 137.0(5) . . . . ?
C015 C01A C02C C01C -43.3(6) . . . . ?
C01U C01A C02C C02V -100.5(6) . . . . ?
C015 C01A C02C C02V 79.2(6) . . . . ?
C01U C01A C02C C02N 18.8(7) . . . . ?
C015 C01A C02C C02N -161.5(5) . . . . ?
C02J C01C C02C C01A 136.1(5) . . . . ?
C018 C01C C02C C01A -45.1(6) . . . . ?
C02J C01C C02C C02V 15.8(7) . . . . ?
C018 C01C C02C C02V -165.4(4) . . . . ?
C02J C01C C02C C02N -101.8(6) . . . . ?
C018 C01C C02C C02N 77.0(5) . . . . ?
C024 C020 C02D O00O -178.0(5) . . . . ?
C01R C020 C02D O00O 1.5(8) . . . . ?
C024 C020 C02D C01N -1.8(8) . . . . ?
C01R C020 C02D C01N 177.7(5) . . . . ?
C01V C01N C02D O00O 178.1(5) . . . . ?
C01T C01N C02D O00O 2.8(8) . . . . ?
C01V C01N C02D C020 1.9(8) . . . . ?
C01T C01N C02D C020 -173.4(5) . . . . ?
Mo01 O00M C02E C014 -14.4(8) . . . . ?
Mo01 O00M C02E C01F 166.2(4) . . . . ?
C01K C014 C02E O00M -173.4(5) . . . . ?
C019 C014 C02E O00M 7.6(8) . . . . ?
C01K C014 C02E C01F 6.0(7) . . . . ?
C019 C014 C02E C01F -173.0(5) . . . . ?
C028 C01F C02E O00M 173.4(5) . . . . ?
C017 C01F C02E O00M -8.1(8) . . . . ?
C028 C01F C02E C014 -6.0(7) . . . . ?
C017 C01F C02E C014 172.5(5) . . . . ?
C02A C021 C02F C02W -0.6(8) . . . . ?
C02A C021 C02F C02T 179.9(5) . . . . ?
Mo02 O00S C02G C02X -179.6(5) . . . . ?
Mo02 O00S C02G C02A -1.3(8) . . . . ?
C021 C02A C02G O00S -174.9(5) . . . . ?
N010 C02A C02G O00S 3.4(8) . . . . ?
C021 C02A C02G C02X 3.5(9) . . . . ?
N010 C02A C02G C02X -178.2(6) . . . . ?
O00N C01Z C02H C02J -179.6(5) . . . . ?
C01Q C01Z C02H C02J 0.0(8) . . . . ?
C01N C01V C02I C024 0.6(10) . . . . ?
C01N C01V C02I C03G 179.7(7) . . . . ?
C020 C024 C02I C01V -0.4(10) . . . . ?
C020 C024 C02I C03G -179.6(7) . . . . ?
C018 C01C C02J C02H -0.1(8) . . . . ?
C02C C01C C02J C02H 178.6(5) . . . . ?
C01Z C02H C02J C01C 0.1(9) . . . . ?
C01K C01G C02K C03F 128.9(6) . . . . ?
C028 C01G C02K C03F -51.2(7) . . . . ?
C01K C01G C02K C03J -110.8(6) . . . . ?
C028 C01G C02K C03J 69.1(7) . . . . ?
C01K C01G C02K C032 9.1(7) . . . . ?
C028 C01G C02K C032 -171.0(5) . . . . ?
C01A C02C C02N F007 50.7(6) . . . . ?
C01C C02C C02N F007 -70.0(5) . . . . ?
C02V C02C C02N F007 170.0(4) . . . . ?
C01A C02C C02N F00C 170.2(4) . . . . ?
C01C C02C C02N F00C 49.4(6) . . . . ?
C02V C02C C02N F00C -70.6(6) . . . . ?
C01A C02C C02N F008 -70.1(6) . . . . ?
C01C C02C C02N F008 169.2(4) . . . . ?
C02V C02C C02N F008 49.2(6) . . . . ?
C01S C02B C02O C02S 0.8(8) . . . . ?
C01S C02B C02O C02T -178.1(5) . . . . ?
C01P C01X C02Q C03H -7.5(9) . . . . ?
C01D C01X C02Q C03H 176.0(6) . . . . ?
C01P C01X C02Q C02Z 111.5(6) . . . . ?
C01D C01X C02Q C02Z -64.9(7) . . . . ?
C01P C01X C02Q C035 -129.7(6) . . . . ?
C01D C01X C02Q C035 53.9(7) . . . . ?
C01L C023 C02S C02O -0.7(9) . . . . ?
C02B C02O C02S C023 -0.1(8) . . . . ?
C02T C02O C02S C023 178.8(5) . . . . ?
C021 C02F C02T C02O -45.7(7) . . . . ?
C02W C02F C02T C02O 134.8(6) . . . . ?
C021 C02F C02T C02Y 77.0(6) . . . . ?
C02W C02F C02T C02Y -102.5(7) . . . . ?
C021 C02F C02T C02L -164.5(5) . . . . ?
C02W C02F C02T C02L 16.0(8) . . . . ?
C02B C02O C02T C02F -44.5(6) . . . . ?
C02S C02O C02T C02F 136.6(5) . . . . ?
C02B C02O C02T C02Y -164.4(5) . . . . ?
C02S C02O C02T C02Y 16.7(7) . . . . ?
C02B C02O C02T C02L 78.0(6) . . . . ?
C02S C02O C02T C02L -100.9(6) . . . . ?
F00E C02L C02T C02F 170.8(5) . . . . ?
F00D C02L C02T C02F 51.2(7) . . . . ?
F00H C02L C02T C02F -68.7(6) . . . . ?
F00E C02L C02T C02O 49.3(6) . . . . ?
F00D C02L C02T C02O -70.3(6) . . . . ?
F00H C02L C02T C02O 169.8(5) . . . . ?
F00E C02L C02T C02Y -71.1(7) . . . . ?
F00D C02L C02T C02Y 169.3(5) . . . . ?
F00H C02L C02T C02Y 49.5(7) . . . . ?
C01O C01Y C02U C03T -104.9(9) . . . . ?
C025 C01Y C02U C03T 76.8(9) . . . . ?
C01O C01Y C02U C40 132.7(8) . . . . ?
C025 C01Y C02U C40 -45.7(9) . . . . ?
C01O C01Y C02U C03A 15.3(9) . . . . ?
C025 C01Y C02U C03A -163.1(6) . . . . ?
C01A C02C C02V F00B 170.5(4) . . . . ?
C01C C02C C02V F00B -67.8(6) . . . . ?
C02N C02C C02V F00B 48.5(6) . . . . ?
C01A C02C C02V F009 -68.4(6) . . . . ?
C01C C02C C02V F009 53.3(6) . . . . ?
C02N C02C C02V F009 169.6(4) . . . . ?
C01A C02C C02V F006 50.1(6) . . . . ?
C01C C02C C02V F006 171.8(4) . . . . ?
C02N C02C C02V F006 -71.9(5) . . . . ?
C021 C02F C02W C02X 2.9(9) . . . . ?
C02T C02F C02W C02X -177.6(6) . . . . ?
O00S C02G C02X C02W 177.2(6) . . . . ?
C02A C02G C02X C02W -1.1(10) . . . . ?
C02F C02W C02X C02G -2.1(10) . . . . ?
C02F C02T C02Y F00A -69.3(6) . . . . ?
C02O C02T C02Y F00A 52.6(7) . . . . ?
C02L C02T C02Y F00A 169.2(5) . . . . ?
C02F C02T C02Y F00G 170.1(5) . . . . ?
C02O C02T C02Y F00G -68.0(6) . . . . ?
C02L C02T C02Y F00G 48.6(7) . . . . ?
C02F C02T C02Y F00I 49.2(6) . . . . ?
C02O C02T C02Y F00I 171.2(5) . . . . ?
C02L C02T C02Y F00I -72.3(6) . . . . ?
C036 O00T C031 C03C -17.8(7) . . . . ?
C031 O00T C036 C038 -6.0(7) . . . . ?
O00T C036 C038 C03C 27.4(7) . . . . ?
C036 C038 C03C C031 -36.7(7) . . . . ?
O00T C031 C03C C038 33.8(7) . . . . ?
C03K O1 C03E C48 8.2(13) . . . . ?
C01V C02I C03G C46 178.4(13) . . . . ?
C024 C02I C03G C46 -2.5(16) . . . . ?
C01V C02I C03G C47 36.1(13) . . . . ?
C024 C02I C03G C47 -144.9(10) . . . . ?
C01V C02I C03G C03W -130.7(10) . . . . ?
C024 C02I C03G C03W 48.4(12) . . . . ?
C01V C02I C03G C03P 7.7(14) . . . . ?
C024 C02I C03G C03P -173.3(10) . . . . ?
C01V C02I C03G C45 -71.4(9) . . . . ?
C024 C02I C03G C45 107.7(9) . . . . ?
C01V C02I C03G C03Z 115.4(8) . . . . ?
C024 C02I C03G C03Z -65.5(9) . . . . ?
C03E O1 C03K C03L 3.8(11) . . . . ?
O1 C03K C03L C48 -15.5(16) . . . . ?
C46 C03G C03P C47 -90(3) . . . . ?
C03W C03G C03P C47 -143(2) . . . . ?
C02I C03G C03P C47 79(2) . . . . ?
C45 C03G C03P C47 170(2) . . . . ?
C03Z C03G C03P C47 -35(2) . . . . ?
C47 C03G C03W C46 99.6(19) . . . . ?
C03P C03G C03W C46 122.4(14) . . . . ?
C02I C03G C03W C46 -98.1(12) . . . . ?
C45 C03G C03W C46 178.4(14) . . . . ?
C03Z C03G C03W C46 18.4(12) . . . . ?
C46 C03G C03W C45 -178.4(14) . . . . ?
C47 C03G C03W C45 -78.8(17) . . . . ?
C03P C03G C03W C45 -56.0(12) . . . . ?
C02I C03G C03W C45 83.4(10) . . . . ?
C03Z C03G C03W C45 -160.0(9) . . . . ?
C47 C03G C03Z C46 -148.7(11) . . . . ?
C03W C03G C03Z C46 -15.5(10) . . . . ?
C03P C03G C03Z C46 -132.8(11) . . . . ?
C02I C03G C03Z C46 105.8(9) . . . . ?
C45 C03G C03Z C46 -58(2) . . . . ?
C46 C03G C03Z C47 148.7(11) . . . . ?
C03W C03G C03Z C47 133.2(10) . . . . ?
C03P C03G C03Z C47 15.9(8) . . . . ?
C02I C03G C03Z C47 -105.5(8) . . . . ?
C45 C03G C03Z C47 90(2) . . . . ?
C46 C03W C45 C03G -2.0(17) . . . . ?
C46 C03G C45 C03W 1.2(11) . . . . ?
C47 C03G C45 C03W 134.1(11) . . . . ?
C03P C03G C45 C03W 129.4(10) . . . . ?
C02I C03G C45 C03W -114.3(8) . . . . ?
C03Z C03G C45 C03W 51(2) . . . . ?
C45 C03W C46 C03G 2.1(18) . . . . ?
C03G C03W C46 C03Z -29.2(17) . . . . ?
C45 C03W C46 C03Z -27(3) . . . . ?
C47 C03G C46 C03W -121.4(15) . . . . ?
C03P C03G C46 C03W -87.5(19) . . . . ?
C02I C03G C46 C03W 103.2(12) . . . . ?
C45 C03G C46 C03W -1.4(12) . . . . ?
C03Z C03G C46 C03W -159.0(13) . . . . ?
C47 C03G C46 C03Z 37.5(15) . . . . ?
C03W C03G C46 C03Z 159.0(13) . . . . ?
C03P C03G C46 C03Z 71.5(17) . . . . ?
C02I C03G C46 C03Z -97.8(9) . . . . ?
C45 C03G C46 C03Z 157.6(9) . . . . ?
C03G C03Z C46 C03W 28.7(17) . . . . ?
C47 C03Z C46 C03W 7(2) . . . . ?
C47 C03Z C46 C03G -21.4(8) . . . . ?
C03G C03P C47 C03Z 43(2) . . . . ?
C46 C03G C47 C03P 111(2) . . . . ?
C03W C03G C47 C03P 50(3) . . . . ?
C02I C03G C47 C03P -113(2) . . . . ?
C45 C03G C47 C03P -10(2) . . . . ?
C03Z C03G C47 C03P 144(2) . . . . ?
C46 C03G C47 C03Z -32.8(14) . . . . ?
C03W C03G C47 C03Z -93.4(16) . . . . ?
C03P C03G C47 C03Z -144(2) . . . . ?
C02I C03G C47 C03Z 103.7(8) . . . . ?
C45 C03G C47 C03Z -153.7(8) . . . . ?
C03K C03L C48 C03E 20.6(19) . . . . ?
O1 C03E C48 C03L -18.4(18) . . . . ?
C51 O2 C49 C50 37.0(16) . . . . ?
Mo02 O2 C49 C50 -150.2(10) . . . . ?
O2 C49 C50 C52 -44.3(18) . . . . ?
C49 O2 C51 C52 -11(2) . . . . ?
Mo02 O2 C51 C52 177.1(15) . . . . ?
O2 C51 C52 C50 -16(3) . . . . ?
C49 C50 C52 C51 34(2) . . . . ?
Cl25 Cl25 C56 Cl27 -43(2) 2_655 . . . ?
Cl25 Cl25 C56 Cl26 -165.2(15) 2_655 . . . ?
