#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:21:15 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223762 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/03/7700330.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_7700330
loop_
_publ_author_name
'Pap, Levente G.'
'Couldridge, Adam'
'Arulsamy, Navamoney'
'Hulley, Elliott'
_publ_section_title
;
 Electrostatic polarization of nonpolar substrates: a study of
 interactions between simple cations and Mo-bound N₂.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11004
_journal_page_last               11017
_journal_paper_doi               10.1039/c9dt01606f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'C57 H69 Ca Cl2 F6 Mo N O11 P4 S2, C7 H7, 0.5(C7 H8)'
_chemical_formula_sum            'C67.5 H80.5 Ca Cl2 F6 Mo N O11 P4 S2'
_chemical_formula_weight         1590.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-05-23 deposited with the CCDC.    2019-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.1650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.2085(8)
_cell_length_b                   9.9862(2)
_cell_length_c                   44.8955(10)
_cell_measurement_reflns_used    9686
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.88
_cell_measurement_theta_min      2.73
_cell_volume                     14396.8(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            158953
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_min         1.841
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.6689
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             6580
_exptl_crystal_size_max          0.627
_exptl_crystal_size_mid          0.366
_exptl_crystal_size_min          0.280
_refine_diff_density_max         1.599
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.311
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         18605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.311
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0223P)²+157.7496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1701
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16589
_reflns_number_total             18605
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01606f2.cif
_cod_data_source_block           lp11a
_cod_depositor_comments
'Adding full bibliography for 7700330--7700331.cif.'
_cod_original_formula_sum        'C67.50 H80.50 Ca Cl2 F6 Mo N O11 P4 S2'
_cod_database_code               7700330
_shelx_shelxl_version_number     2014/7
_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   0.725
_shelx_estimated_absorpt_t_max   0.862
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Mo1 Mo 0.15463(2) 0.88950(4) 0.38577(2) 0.01762(8) Uani 1 1 d . . . . .
Cl1 Cl 0.19288(3) 1.09816(11) 0.40522(3) 0.0236(2) Uani 1 1 d . . . . .
Cl2 Cl 0.12014(3) 0.67831(10) 0.36796(2) 0.0216(2) Uani 1 1 d . . . . .
P1 P 0.22065(3) 0.80037(11) 0.38620(3) 0.0189(2) Uani 1 1 d . . . . .
P2 P 0.18642(4) 0.82334(12) 0.44302(3) 0.0227(2) Uani 1 1 d . . . . .
P3 P 0.15517(3) 0.96106(11) 0.33316(3) 0.0195(2) Uani 1 1 d . . . . .
P4 P 0.08676(3) 0.99590(12) 0.38348(3) 0.0209(2) Uani 1 1 d . . . . .
Ca1 Ca 0.33673(3) 0.36971(9) 0.35750(2) 0.02073(17) Uani 1 1 d . . . . .
N1 N 0.26927(11) 0.4290(4) 0.37335(9) 0.0199(7) Uani 1 1 d . . . . .
O1 O 0.33195(10) 0.2392(3) 0.40544(7) 0.0285(7) Uani 1 1 d . . . . .
O2 O 0.39318(10) 0.1987(4) 0.38253(9) 0.0364(8) Uani 1 1 d . . . . .
O3 O 0.4036(3) 0.4093(9) 0.3464(3) 0.039(2) Uani 0.667(17) 1 d . . P A 1
O4 O 0.3345(3) 0.5600(8) 0.31727(19) 0.0344(17) Uani 0.667(17) 1 d . . P A 1
O3A O 0.4137(6) 0.4104(18) 0.3618(5) 0.033(4) Uani 0.333(17) 1 d . . P A 2
O4A O 0.3480(6) 0.5240(16) 0.3135(4) 0.037(4) Uani 0.333(17) 1 d . . P A 2
O5 O 0.26952(11) 0.4314(4) 0.31247(8) 0.0321(8) Uani 1 1 d . . . . .
O6 O 0.33640(13) 0.2233(4) 0.31016(9) 0.0375(9) Uani 1 1 d . . . . .
O7 O 0.29550(10) 0.1463(3) 0.33971(7) 0.0235(6) Uani 1 1 d . . . . .
O9 O 0.36037(10) 0.5526(4) 0.39052(8) 0.0325(8) Uani 1 1 d . . . . .
C1 C 0.24048(13) 0.8858(5) 0.35772(11) 0.0248(9) Uani 1 1 d . . . . .
H1A H 0.2675 0.9245 0.3691 0.030 Uiso 1 1 calc R U . . .
H1B H 0.2439 0.8208 0.3427 0.030 Uiso 1 1 calc R U . . .
C2 C 0.21050(13) 0.9969(5) 0.33953(11) 0.0242(9) Uani 1 1 d . . . . .
H2A H 0.2137 1.0094 0.3191 0.029 Uiso 1 1 calc R U . . .
H2B H 0.2182 1.0801 0.3512 0.029 Uiso 1 1 calc R U . . .
C3 C 0.13962(14) 0.8375(4) 0.30157(10) 0.0220(8) Uani 1 1 d . . . . .
C4 C 0.16529(15) 0.7959(5) 0.28496(11) 0.0289(10) Uani 1 1 d . . . . .
H4A H 0.1926 0.8265 0.2911 0.035 Uiso 1 1 calc R U . . .
C5 C 0.15047(18) 0.7096(5) 0.25942(12) 0.0344(11) Uani 1 1 d . . . . .
H5A H 0.1681 0.6808 0.2489 0.041 Uiso 1 1 calc R U . . .
C6 C 0.10967(18) 0.6659(5) 0.24950(12) 0.0357(11) Uani 1 1 d . . . . .
H6A H 0.0996 0.6097 0.2320 0.043 Uiso 1 1 calc R U . . .
C7 C 0.08399(16) 0.7059(5) 0.26570(12) 0.0323(10) Uani 1 1 d . . . . .
H7A H 0.0565 0.6764 0.2591 0.039 Uiso 1 1 calc R U . . .
C8 C 0.09888(15) 0.7899(5) 0.29171(11) 0.0264(9) Uani 1 1 d . . . . .
H8A H 0.0815 0.8148 0.3027 0.032 Uiso 1 1 calc R U . . .
C9 C 0.13181(14) 1.1137(5) 0.31163(11) 0.0260(9) Uani 1 1 d . . . . .
C10 C 0.11117(18) 1.1171(6) 0.27886(12) 0.0372(11) Uani 1 1 d . . . . .
H10A H 0.1097 1.0402 0.2668 0.045 Uiso 1 1 calc R U . . .
C11 C 0.0928(2) 1.2353(6) 0.26409(14) 0.0464(15) Uani 1 1 d . . . . .
H11A H 0.0791 1.2370 0.2422 0.056 Uiso 1 1 calc R U . . .
C12 C 0.09488(19) 1.3497(6) 0.28165(15) 0.0451(14) Uani 1 1 d . . . . .
H12A H 0.0823 1.4281 0.2717 0.054 Uiso 1 1 calc R U . . .
C13 C 0.11566(16) 1.3481(5) 0.31409(14) 0.0354(11) Uani 1 1 d . . . . .
H13A H 0.1174 1.4257 0.3259 0.042 Uiso 1 1 calc R U . . .
C14 C 0.13378(14) 1.2315(5) 0.32882(12) 0.0269(9) Uani 1 1 d . . . . .
H14A H 0.1476 1.2312 0.3507 0.032 Uiso 1 1 calc R U . . .
C15 C 0.25924(13) 0.8177(5) 0.42643(10) 0.0249(9) Uani 1 1 d . . . . .
H15A H 0.2848 0.7713 0.4280 0.030 Uiso 1 1 calc R U . . .
H15B H 0.2657 0.9114 0.4315 0.030 Uiso 1 1 calc R U . . .
C16 C 0.23970(14) 0.7560(5) 0.44905(11) 0.0279(10) Uani 1 1 d . . . . .
H16A H 0.2576 0.7734 0.4707 0.033 Uiso 1 1 calc R U . . .
H16B H 0.2380 0.6597 0.4460 0.033 Uiso 1 1 calc R U . . .
C17 C 0.19496(17) 0.9601(5) 0.47144(11) 0.0310(10) Uani 1 1 d . . . . .
C18 C 0.2341(2) 1.0025(5) 0.49090(12) 0.0404(13) Uani 1 1 d . . . . .
H18A H 0.2579 0.9604 0.4900 0.048 Uiso 1 1 calc R U . . .
C19 C 0.2372(3) 1.1085(6) 0.51170(14) 0.060(2) Uani 1 1 d . . . . .
H19A H 0.2633 1.1369 0.5250 0.072 Uiso 1 1 calc R U . . .
C20 C 0.2023(3) 1.1713(6) 0.51278(14) 0.064(2) Uani 1 1 d . . . . .
H20A H 0.2049 1.2429 0.5266 0.077 Uiso 1 1 calc R U . . .
C21 C 0.1628(3) 1.1294(6) 0.49353(15) 0.0525(18) Uani 1 1 d . . . . .
H21A H 0.1391 1.1714 0.4947 0.063 Uiso 1 1 calc R U . . .
C22 C 0.1594(2) 1.0246(5) 0.47278(13) 0.0390(13) Uani 1 1 d . . . . .
H22A H 0.1333 0.9967 0.4596 0.047 Uiso 1 1 calc R U . . .
C23 C 0.16682(15) 0.6902(5) 0.46244(11) 0.0263(9) Uani 1 1 d . . . . .
C24 C 0.15998(15) 0.7088(5) 0.49124(11) 0.0279(10) Uani 1 1 d . . . . .
H24A H 0.1652 0.7917 0.5013 0.034 Uiso 1 1 calc R U . . .
C25 C 0.14539(17) 0.6037(6) 0.50474(12) 0.0358(11) Uani 1 1 d . . . . .
H25A H 0.1411 0.6164 0.5239 0.043 Uiso 1 1 calc R U . . .
C26 C 0.1372(2) 0.4820(6) 0.49018(14) 0.0428(13) Uani 1 1 d . . . . .
H26A H 0.1273 0.4124 0.4994 0.051 Uiso 1 1 calc R U . . .
C27 C 0.1437(2) 0.4615(6) 0.46141(14) 0.0443(14) Uani 1 1 d . . . . .
H27A H 0.1384 0.3782 0.4515 0.053 Uiso 1 1 calc R U . . .
C28 C 0.15814(18) 0.5659(5) 0.44771(12) 0.0338(11) Uani 1 1 d . . . . .
H28A H 0.1620 0.5527 0.4284 0.041 Uiso 1 1 calc R U . . .
C29 C 0.09136(15) 1.1740(5) 0.39323(12) 0.0295(10) Uani 1 1 d . . . . .
H29A H 0.1126 1.1869 0.4136 0.044 Uiso 1 1 calc R U . . .
H29B H 0.0987 1.2221 0.3774 0.044 Uiso 1 1 calc R U . . .
H29C H 0.0652 1.2067 0.3938 0.044 Uiso 1 1 calc R U . . .
C30 C 0.05786(14) 0.9355(5) 0.40846(11) 0.0277(10) Uani 1 1 d . . . . .
C31 C 0.06818(16) 0.8149(6) 0.42409(13) 0.0375(12) Uani 1 1 d . . . . .
H31A H 0.0885 0.7613 0.4207 0.045 Uiso 1 1 calc R U . . .
C32 C 0.04854(17) 0.7723(7) 0.44495(14) 0.0464(15) Uani 1 1 d . . . . .
H32A H 0.0560 0.6911 0.4556 0.056 Uiso 1 1 calc R U . . .
C33 C 0.01849(19) 0.8491(8) 0.44979(14) 0.0535(18) Uani 1 1 d . . . . .
H33A H 0.0060 0.8216 0.4642 0.064 Uiso 1 1 calc R U . . .
C34 C 0.0065(2) 0.9674(8) 0.43355(18) 0.0581(19) Uani 1 1 d . . . . .
H34A H -0.0147 1.0181 0.4365 0.070 Uiso 1 1 calc R U . . .
C35 C 0.02587(17) 1.0113(7) 0.41280(15) 0.0444(14) Uani 1 1 d . . . . .
H35A H 0.0176 1.0912 0.4018 0.053 Uiso 1 1 calc R U . . .
C36 C 0.04556(13) 0.9894(5) 0.34443(11) 0.0259(9) Uani 1 1 d . . . . .
C37 C 0.02611(14) 0.8681(5) 0.33406(11) 0.0282(10) Uani 1 1 d . . . . .
H37A H 0.0331 0.7936 0.3473 0.034 Uiso 1 1 calc R U . . .
C38 C -0.00385(15) 0.8572(6) 0.30394(12) 0.0334(11) Uani 1 1 d . . . . .
H38A H -0.0170 0.7755 0.2973 0.040 Uiso 1 1 calc R U . . .
C39 C -0.01420(17) 0.9651(7) 0.28404(13) 0.0408(13) Uani 1 1 d . . . . .
H39A H -0.0341 0.9567 0.2639 0.049 Uiso 1 1 calc R U . . .
C40 C 0.00504(17) 1.0861(6) 0.29405(13) 0.0419(13) Uani 1 1 d . . . . .
H40A H -0.0018 1.1596 0.2805 0.050 Uiso 1 1 calc R U . . .
C41 C 0.03463(15) 1.0994(6) 0.32431(13) 0.0347(11) Uani 1 1 d . . . . .
H41A H 0.0471 1.1821 0.3311 0.042 Uiso 1 1 calc R U . . .
C42 C 0.22261(13) 0.6231(4) 0.37682(11) 0.0222(8) Uani 1 1 d . . . . .
H42A H 0.2165 0.5706 0.3929 0.027 Uiso 1 1 calc R U . . .
H42B H 0.2009 0.6050 0.3567 0.027 Uiso 1 1 calc R U . . .
C43 C 0.26441(12) 0.5756(4) 0.37484(11) 0.0209(8) Uani 1 1 d . . . . .
H43A H 0.2678 0.6153 0.3562 0.025 Uiso 1 1 calc R U . . .
H43B H 0.2866 0.6094 0.3932 0.025 Uiso 1 1 calc R U . . .
C44 C 0.27274(16) 0.3652(5) 0.40384(11) 0.0273(9) Uani 1 1 d . . . . .
H44A H 0.2453 0.3599 0.4056 0.033 Uiso 1 1 calc R U . . .
H44B H 0.2901 0.4203 0.4211 0.033 Uiso 1 1 calc R U . . .
C45 C 0.29110(17) 0.2269(5) 0.40672(12) 0.0317(10) Uani 1 1 d . . . . .
H45A H 0.2923 0.1864 0.4266 0.038 Uiso 1 1 calc R U . . .
H45B H 0.2741 0.1707 0.3895 0.038 Uiso 1 1 calc R U . . .
C46 C 0.35200(18) 0.1099(6) 0.41030(13) 0.0406(13) Uani 1 1 d . . . . .
H46A H 0.3372 0.0493 0.3933 0.049 Uiso 1 1 calc R U . . .
H46B H 0.3523 0.0716 0.4302 0.049 Uiso 1 1 calc R U . . .
C47 C 0.39540(18) 0.1311(6) 0.41080(14) 0.0460(15) Uani 1 1 d . . . . .
H47A H 0.4110 0.1842 0.4291 0.055 Uiso 1 1 calc R U . . .
H47B H 0.4094 0.0456 0.4120 0.055 Uiso 1 1 calc R U . . .
C48 C 0.43388(17) 0.2181(8) 0.38074(19) 0.059(2) Uani 1 1 d . . . . .
H48A H 0.4470 0.1321 0.3807 0.071 Uiso 1 1 calc R U . . .
H48B H 0.4511 0.2684 0.3990 0.071 Uiso 1 1 calc R U . . .
C49 C 0.4300(2) 0.2909(7) 0.3517(2) 0.066(2) Uani 1 1 d . . . . .
H49A H 0.4187 0.2308 0.3338 0.079 Uiso 1 1 calc R U . A 1
H49B H 0.4575 0.3178 0.3525 0.079 Uiso 1 1 calc R U . A 1
C50 C 0.4034(6) 0.496(2) 0.3212(5) 0.054(6) Uani 0.667(17) 1 d . . P A 1
H50A H 0.3937 0.4476 0.3012 0.065 Uiso 0.667(17) 1 calc R U P A 1
H50B H 0.4312 0.5290 0.3246 0.065 Uiso 0.667(17) 1 calc R U P A 1
C51 C 0.3751(3) 0.6069(9) 0.3206(3) 0.048(3) Uani 0.667(17) 1 d . . P A 1
H51A H 0.3861 0.6577 0.3402 0.057 Uiso 0.667(17) 1 calc R U P A 1
H51B H 0.3734 0.6662 0.3031 0.057 Uiso 0.667(17) 1 calc R U P A 1
C50A C 0.4191(6) 0.526(2) 0.3438(6) 0.047(6) Uani 0.333(17) 1 d . . P A 2
H50C H 0.4470 0.5258 0.3429 0.057 Uiso 0.333(17) 1 calc R U P A 2
H50D H 0.4156 0.6076 0.3544 0.057 Uiso 0.333(17) 1 calc R U P A 2
C51A C 0.3878(12) 0.523(5) 0.3108(11) 0.079(18) Uani 0.333(17) 1 d . . P A 2
H51C H 0.3912 0.6004 0.2989 0.095 Uiso 0.333(17) 1 calc R U P A 2
H51D H 0.3914 0.4427 0.2998 0.095 Uiso 0.333(17) 1 calc R U P A 2
C52 C 0.3110(2) 0.5199(6) 0.28495(13) 0.0508(17) Uani 1 1 d . . . . .
H52A H 0.3200 0.4335 0.2798 0.061 Uiso 1 1 calc R U . A 1
H52B H 0.3129 0.5860 0.2697 0.061 Uiso 1 1 calc R U . A 1
C53 C 0.2688(2) 0.5137(7) 0.28657(14) 0.0532(17) Uani 1 1 d . . . . .
H53A H 0.2595 0.6030 0.2894 0.064 Uiso 1 1 calc R U . . .
H53B H 0.2496 0.4771 0.2670 0.064 Uiso 1 1 calc R U . . .
C54 C 0.22940(16) 0.4264(6) 0.31588(12) 0.0359(12) Uani 1 1 d . . . . .
H54A H 0.2106 0.3715 0.2992 0.043 Uiso 1 1 calc R U . . .
H54B H 0.2178 0.5159 0.3142 0.043 Uiso 1 1 calc R U . . .
C55 C 0.23426(14) 0.3683(5) 0.34764(11) 0.0280(10) Uani 1 1 d . . . . .
H55A H 0.2087 0.3820 0.3520 0.034 Uiso 1 1 calc R U . . .
H55B H 0.2388 0.2725 0.3472 0.034 Uiso 1 1 calc R U . . .
S1 S 0.30369(4) 0.13248(12) 0.31038(3) 0.0267(2) Uani 1 1 d . . . . .
O8 O 0.26855(14) 0.1230(5) 0.28199(9) 0.0529(12) Uani 1 1 d . . . . .
C56 C 0.32695(17) -0.0342(5) 0.31310(13) 0.0335(11) Uani 1 1 d . . . . .
F1 F 0.35971(12) -0.0481(4) 0.33925(9) 0.0532(9) Uani 1 1 d . . . . .
F2 F 0.33974(13) -0.0561(4) 0.28864(9) 0.0524(9) Uani 1 1 d . . . . .
F3 F 0.29999(13) -0.1285(3) 0.31295(10) 0.0556(10) Uani 1 1 d . . . . .
S2 S 0.38111(4) 0.66153(13) 0.41124(3) 0.0306(3) Uani 1 1 d . . . . .
O10 O 0.42015(12) 0.6995(5) 0.40879(10) 0.0489(11) Uani 1 1 d . . . . .
O11 O 0.35398(13) 0.7686(4) 0.41313(11) 0.0480(10) Uani 1 1 d . . . . .
C57 C 0.3947(2) 0.5820(8) 0.44975(14) 0.0505(16) Uani 1 1 d . . . . .
F4 F 0.41769(14) 0.4726(5) 0.45148(11) 0.0766(14) Uani 1 1 d . . . . .
F5 F 0.41652(15) 0.6630(6) 0.47278(10) 0.0891(17) Uani 1 1 d . . . . .
F6 F 0.36094(14) 0.5471(5) 0.45589(10) 0.0723(13) Uani 1 1 d . . . . .
C58 C 0.5104(2) 0.9118(7) 0.41064(18) 0.0589(18) Uani 1 1 d . . . . .
H58A H 0.5376 0.9479 0.4218 0.088 Uiso 1 1 calc R U . . .
H58B H 0.4900 0.9602 0.4165 0.088 Uiso 1 1 calc R U . . .
H58C H 0.5098 0.8190 0.4160 0.088 Uiso 1 1 calc R U . . .
C59 C 0.50131(19) 0.9245(6) 0.37639(17) 0.0472(15) Uani 1 1 d . . . . .
C60 C 0.4641(2) 0.8795(7) 0.35543(18) 0.0523(16) Uani 1 1 d . . . . .
H60A H 0.4450 0.8390 0.3631 0.063 Uiso 1 1 calc R U . . .
C61 C 0.4545(2) 0.8936(7) 0.32290(19) 0.0572(17) Uani 1 1 d . . . . .
H61A H 0.4288 0.8640 0.3091 0.069 Uiso 1 1 calc R U . . .
C62 C 0.4829(2) 0.9520(7) 0.31068(18) 0.0525(16) Uani 1 1 d . . . . .
H62A H 0.4769 0.9601 0.2889 0.063 Uiso 1 1 calc R U . . .
C63 C 0.5197(2) 0.9964(7) 0.33158(18) 0.0511(16) Uani 1 1 d . . . . .
H63A H 0.5391 1.0352 0.3239 0.061 Uiso 1 1 calc R U . . .
C64 C 0.52888(17) 0.9851(6) 0.36393(16) 0.0424(13) Uani 1 1 d . . . . .
H64A H 0.5540 1.0187 0.3776 0.051 Uiso 1 1 calc R U . . .
C65 C 0.0164(5) 0.5982(17) 0.5169(3) 0.131(6) Uani 1 1 d . . . . .
H65A H 0.0317 0.6710 0.5278 0.157 Uiso 1 1 calc R U . . .
C66 C -0.0251(4) 0.6113(15) 0.5061(3) 0.107(5) Uani 1 1 d . . . . .
C67 C -0.0472(11) 0.745(3) 0.5098(6) 0.152(13) Uani 0.5 1 d . . P B -1
H67A H -0.0285 0.7973 0.5266 0.228 Uiso 0.5 1 calc R U P B -1
H67B H -0.0549 0.7943 0.4903 0.228 Uiso 0.5 1 calc R U P B -1
H67C H -0.0717 0.7240 0.5148 0.228 Uiso 0.5 1 calc R U P B -1
C68 C -0.0397(5) 0.518(3) 0.4866(4) 0.214(13) Uani 1 1 d . . . . .
H68A H -0.0675 0.5235 0.4736 0.257 Uiso 1 1 calc R U . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ca Ca 0.2262 0.3064 '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'
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
Cl2 Mo1 P1 91.69(4) . .
Cl2 Mo1 Cl1 177.17(4) . .
P1 Mo1 Cl1 85.86(4) . .
Cl2 Mo1 P3 95.73(4) . .
P1 Mo1 P3 78.45(4) . .
Cl1 Mo1 P3 85.17(4) . .
Cl2 Mo1 P2 95.68(4) . .
P1 Mo1 P2 79.70(4) . .
Cl1 Mo1 P2 82.50(4) . .
P3 Mo1 P2 155.59(4) . .
Cl2 Mo1 P4 90.96(4) . .
P1 Mo1 P4 176.21(4) . .
Cl1 Mo1 P4 91.56(4) . .
P3 Mo1 P4 98.58(4) . .
P2 Mo1 P4 102.74(4) . .
C42 P1 C15 104.3(2) . .
C42 P1 C1 103.7(2) . .
C15 P1 C1 109.0(2) . .
C42 P1 Mo1 117.56(14) . .
C15 P1 Mo1 108.94(15) . .
C1 P1 Mo1 112.85(15) . .
C17 P2 C23 101.9(2) . .
C17 P2 C16 104.8(2) . .
C23 P2 C16 99.7(2) . .
C17 P2 Mo1 115.34(16) . .
C23 P2 Mo1 125.16(16) . .
C16 P2 Mo1 107.40(15) . .
C3 P3 C9 101.3(2) . .
C3 P3 C2 105.1(2) . .
C9 P3 C2 99.1(2) . .
C3 P3 Mo1 116.93(14) . .
C9 P3 Mo1 126.72(15) . .
C2 P3 Mo1 104.63(15) . .
C29 P4 C36 103.8(2) . .
C29 P4 C30 101.2(2) . .
C36 P4 C30 100.0(2) . .
C29 P4 Mo1 113.48(16) . .
C36 P4 Mo1 114.66(14) . .
C30 P4 Mo1 121.27(16) . .
O9 Ca1 O2 101.72(13) . .
O9 Ca1 O3 82.1(2) . .
O2 Ca1 O3 65.8(3) . .
O9 Ca1 O5 109.66(13) . .
O2 Ca1 O5 148.54(12) . .
O3 Ca1 O5 115.7(3) . .
O9 Ca1 O1 88.45(12) . .
O2 Ca1 O1 62.94(12) . .
O3 Ca1 O1 124.5(3) . .
O5 Ca1 O1 118.98(12) . .
O9 Ca1 O6 151.29(13) . .
O2 Ca1 O6 76.66(13) . .
O3 Ca1 O6 71.0(2) . .
O5 Ca1 O6 74.79(12) . .
O1 Ca1 O6 114.81(12) . .
O9 Ca1 O3A 73.1(4) . .
O2 Ca1 O3A 58.4(4) . .
O5 Ca1 O3A 129.1(4) . .
O1 Ca1 O3A 111.9(4) . .
O6 Ca1 O3A 82.3(4) . .
O9 Ca1 O4 77.8(2) . .
O2 Ca1 O4 129.5(2) . .
O3 Ca1 O4 64.1(3) . .
O5 Ca1 O4 58.18(19) . .
O1 Ca1 O4 162.9(2) . .
O6 Ca1 O4 81.4(2) . .
O9 Ca1 O7 154.40(12) . .
O2 Ca1 O7 78.96(11) . .
O3 Ca1 O7 120.1(2) . .
O5 Ca1 O7 73.78(11) . .
O1 Ca1 O7 68.86(10) . .
O6 Ca1 O7 54.19(11) . .
O3A Ca1 O7 125.5(4) . .
O4 Ca1 O7 121.8(2) . .
O9 Ca1 O4A 84.8(4) . .
O2 Ca1 O4A 116.2(5) . .
O5 Ca1 O4A 65.9(4) . .
O1 Ca1 O4A 172.8(4) . .
O6 Ca1 O4A 71.0(4) . .
O3A Ca1 O4A 63.8(5) . .
O7 Ca1 O4A 118.2(3) . .
O9 Ca1 N1 78.49(11) . .
O2 Ca1 N1 128.33(12) . .
O3 Ca1 N1 158.0(2) . .
O5 Ca1 N1 62.57(11) . .
O1 Ca1 N1 65.42(11) . .
O6 Ca1 N1 125.42(12) . .
O3A Ca1 N1 151.5(4) . .
O4 Ca1 N1 101.5(2) . .
O7 Ca1 N1 81.23(10) . .
O4A Ca1 N1 115.3(5) . .
C55 N1 C44 109.4(4) . .
C55 N1 C43 111.6(3) . .
C44 N1 C43 111.1(3) . .
C55 N1 Ca1 103.9(2) . .
C44 N1 Ca1 110.3(3) . .
C43 N1 Ca1 110.4(2) . .
C45 O1 C46 109.8(4) . .
C45 O1 Ca1 115.1(3) . .
C46 O1 Ca1 114.6(3) . .
C47 O2 C48 111.2(5) . .
C47 O2 Ca1 121.1(3) . .
C48 O2 Ca1 119.4(4) . .
C50 O3 C49 117.1(11) . .
C50 O3 Ca1 119.6(9) . .
C49 O3 Ca1 113.0(5) . .
C51 O4 C52 112.4(7) . .
C51 O4 Ca1 111.8(6) . .
C52 O4 Ca1 111.5(5) . .
C49 O3A C50A 110.3(12) . .
C49 O3A Ca1 109.6(9) . .
C50A O3A Ca1 113.6(12) . .
C51A O4A C52 120(2) . .
C51A O4A Ca1 117(2) . .
C52 O4A Ca1 109.6(8) . .
C53 O5 C54 111.2(4) . .
C53 O5 Ca1 123.0(4) . .
C54 O5 Ca1 122.7(3) . .
S1 O6 Ca1 97.70(17) . .
S1 O7 Ca1 96.11(16) . .
S2 O9 Ca1 171.7(2) . .
C2 C1 P1 111.3(3) . .
C2 C1 H1A 109.4 . .
P1 C1 H1A 109.4 . .
C2 C1 H1B 109.4 . .
P1 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
C1 C2 P3 113.7(3) . .
C1 C2 H2A 108.8 . .
P3 C2 H2A 108.8 . .
C1 C2 H2B 108.8 . .
P3 C2 H2B 108.8 . .
H2A C2 H2B 107.7 . .
C8 C3 C4 118.2(4) . .
C8 C3 P3 118.2(3) . .
C4 C3 P3 123.4(4) . .
C5 C4 C3 120.6(5) . .
C5 C4 H4A 119.7 . .
C3 C4 H4A 119.7 . .
C6 C5 C4 120.3(5) . .
C6 C5 H5A 119.8 . .
C4 C5 H5A 119.8 . .
C7 C6 C5 119.7(5) . .
C7 C6 H6A 120.2 . .
C5 C6 H6A 120.2 . .
C6 C7 C8 120.3(5) . .
C6 C7 H7A 119.9 . .
C8 C7 H7A 119.9 . .
C7 C8 C3 120.8(5) . .
C7 C8 H8A 119.6 . .
C3 C8 H8A 119.6 . .
C14 C9 C10 118.2(5) . .
C14 C9 P3 118.7(4) . .
C10 C9 P3 123.1(4) . .
C11 C10 C9 120.2(5) . .
C11 C10 H10A 119.9 . .
C9 C10 H10A 119.9 . .
C12 C11 C10 120.3(5) . .
C12 C11 H11A 119.8 . .
C10 C11 H11A 119.8 . .
C11 C12 C13 120.0(5) . .
C11 C12 H12A 120.0 . .
C13 C12 H12A 120.0 . .
C14 C13 C12 119.9(5) . .
C14 C13 H13A 120.0 . .
C12 C13 H13A 120.0 . .
C13 C14 C9 121.3(5) . .
C13 C14 H14A 119.4 . .
C9 C14 H14A 119.4 . .
C16 C15 P1 106.5(3) . .
C16 C15 H15A 110.4 . .
P1 C15 H15A 110.4 . .
C16 C15 H15B 110.4 . .
P1 C15 H15B 110.4 . .
H15A C15 H15B 108.6 . .
C15 C16 P2 112.7(3) . .
C15 C16 H16A 109.0 . .
P2 C16 H16A 109.0 . .
C15 C16 H16B 109.0 . .
P2 C16 H16B 109.0 . .
H16A C16 H16B 107.8 . .
C18 C17 C22 119.8(5) . .
C18 C17 P2 123.8(4) . .
C22 C17 P2 116.4(4) . .
C17 C18 C19 119.3(6) . .
C17 C18 H18A 120.4 . .
C19 C18 H18A 120.4 . .
C20 C19 C18 120.4(7) . .
C20 C19 H19A 119.8 . .
C18 C19 H19A 119.8 . .
C19 C20 C21 120.9(6) . .
C19 C20 H20A 119.5 . .
C21 C20 H20A 119.5 . .
C22 C21 C20 118.9(6) . .
C22 C21 H21A 120.5 . .
C20 C21 H21A 120.5 . .
C21 C22 C17 120.6(6) . .
C21 C22 H22A 119.7 . .
C17 C22 H22A 119.7 . .
C28 C23 C24 118.7(5) . .
C28 C23 P2 118.2(4) . .
C24 C23 P2 123.0(4) . .
C25 C24 C23 120.1(5) . .
C25 C24 H24A 120.0 . .
C23 C24 H24A 120.0 . .
C26 C25 C24 120.6(5) . .
C26 C25 H25A 119.7 . .
C24 C25 H25A 119.7 . .
C25 C26 C27 120.2(5) . .
C25 C26 H26A 119.9 . .
C27 C26 H26A 119.9 . .
C28 C27 C26 119.6(5) . .
C28 C27 H27A 120.2 . .
C26 C27 H27A 120.2 . .
C27 C28 C23 120.8(5) . .
C27 C28 H28A 119.6 . .
C23 C28 H28A 119.6 . .
P4 C29 H29A 109.5 . .
P4 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
P4 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C31 C30 C35 118.6(5) . .
C31 C30 P4 120.1(4) . .
C35 C30 P4 121.3(4) . .
C30 C31 C32 120.7(5) . .
C30 C31 H31A 119.6 . .
C32 C31 H31A 119.6 . .
C33 C32 C31 120.1(6) . .
C33 C32 H32A 120.0 . .
C31 C32 H32A 120.0 . .
C32 C33 C34 120.3(6) . .
C32 C33 H33A 119.9 . .
C34 C33 H33A 119.9 . .
C33 C34 C35 120.2(6) . .
C33 C34 H34A 119.9 . .
C35 C34 H34A 119.9 . .
C34 C35 C30 120.0(6) . .
C34 C35 H35A 120.0 . .
C30 C35 H35A 120.0 . .
C37 C36 C41 118.9(4) . .
C37 C36 P4 118.4(4) . .
C41 C36 P4 122.6(4) . .
C36 C37 C38 120.2(5) . .
C36 C37 H37A 119.9 . .
C38 C37 H37A 119.9 . .
C39 C38 C37 120.8(5) . .
C39 C38 H38A 119.6 . .
C37 C38 H38A 119.6 . .
C38 C39 C40 119.5(5) . .
C38 C39 H39A 120.3 . .
C40 C39 H39A 120.3 . .
C39 C40 C41 120.5(5) . .
C39 C40 H40A 119.7 . .
C41 C40 H40A 119.7 . .
C36 C41 C40 120.0(5) . .
C36 C41 H41A 120.0 . .
C40 C41 H41A 120.0 . .
C43 C42 P1 114.9(3) . .
C43 C42 H42A 108.5 . .
P1 C42 H42A 108.5 . .
C43 C42 H42B 108.5 . .
P1 C42 H42B 108.5 . .
H42A C42 H42B 107.5 . .
N1 C43 C42 115.4(3) . .
N1 C43 H43A 108.4 . .
C42 C43 H43A 108.4 . .
N1 C43 H43B 108.4 . .
C42 C43 H43B 108.4 . .
H43A C43 H43B 107.5 . .
N1 C44 C45 111.9(4) . .
N1 C44 H44A 109.2 . .
C45 C44 H44A 109.2 . .
N1 C44 H44B 109.2 . .
C45 C44 H44B 109.2 . .
H44A C44 H44B 107.9 . .
O1 C45 C44 107.7(4) . .
O1 C45 H45A 110.2 . .
C44 C45 H45A 110.2 . .
O1 C45 H45B 110.2 . .
C44 C45 H45B 110.2 . .
H45A C45 H45B 108.5 . .
O1 C46 C47 107.1(5) . .
O1 C46 H46A 110.3 . .
C47 C46 H46A 110.3 . .
O1 C46 H46B 110.3 . .
C47 C46 H46B 110.3 . .
H46A C46 H46B 108.5 . .
O2 C47 C46 108.0(4) . .
O2 C47 H47A 110.1 . .
C46 C47 H47A 110.1 . .
O2 C47 H47B 110.1 . .
C46 C47 H47B 110.1 . .
H47A C47 H47B 108.4 . .
O2 C48 C49 109.0(5) . .
O2 C48 H48A 109.9 . .
C49 C48 H48A 109.9 . .
O2 C48 H48B 109.9 . .
C49 C48 H48B 109.9 . .
H48A C48 H48B 108.3 . .
O3A C49 C48 93.5(9) . .
C48 C49 O3 114.4(7) . .
C48 C49 H49A 108.7 . .
O3 C49 H49A 108.7 . .
C48 C49 H49B 108.7 . .
O3 C49 H49B 108.7 . .
H49A C49 H49B 107.6 . .
O3 C50 C51 107.1(15) . .
O3 C50 H50A 110.3 . .
C51 C50 H50A 110.3 . .
O3 C50 H50B 110.3 . .
C51 C50 H50B 110.3 . .
H50A C50 H50B 108.5 . .
O4 C51 C50 111.4(11) . .
O4 C51 H51A 109.3 . .
C50 C51 H51A 109.3 . .
O4 C51 H51B 109.3 . .
C50 C51 H51B 109.3 . .
H51A C51 H51B 108.0 . .
O3A C50A C51A 110(3) . .
O3A C50A H50C 109.6 . .
C51A C50A H50C 109.6 . .
O3A C50A H50D 109.6 . .
C51A C50A H50D 109.6 . .
H50C C50A H50D 108.1 . .
O4A C51A C50A 107(3) . .
O4A C51A H51C 110.3 . .
C50A C51A H51C 110.3 . .
O4A C51A H51D 110.3 . .
C50A C51A H51D 110.3 . .
H51C C51A H51D 108.5 . .
O4 C52 C53 100.2(6) . .
O4A C52 C53 121.7(8) . .
O4 C52 H52A 111.7 . .
C53 C52 H52A 111.7 . .
O4 C52 H52B 111.7 . .
C53 C52 H52B 111.7 . .
H52A C52 H52B 109.5 . .
O5 C53 C52 109.0(5) . .
O5 C53 H53A 109.9 . .
C52 C53 H53A 109.9 . .
O5 C53 H53B 109.9 . .
C52 C53 H53B 109.9 . .
H53A C53 H53B 108.3 . .
O5 C54 C55 108.6(4) . .
O5 C54 H54A 110.0 . .
C55 C54 H54A 110.0 . .
O5 C54 H54B 110.0 . .
C55 C54 H54B 110.0 . .
H54A C54 H54B 108.3 . .
N1 C55 C54 112.3(4) . .
N1 C55 H55A 109.1 . .
C54 C55 H55A 109.1 . .
N1 C55 H55B 109.1 . .
C54 C55 H55B 109.1 . .
H55A C55 H55B 107.9 . .
O8 S1 O6 117.0(3) . .
O8 S1 O7 117.0(2) . .
O6 S1 O7 109.9(2) . .
O8 S1 C56 102.3(3) . .
O6 S1 C56 104.6(2) . .
O7 S1 C56 104.0(2) . .
F3 C56 F1 107.9(5) . .
F3 C56 F2 107.9(4) . .
F1 C56 F2 107.2(4) . .
F3 C56 S1 111.2(4) . .
F1 C56 S1 111.8(4) . .
F2 C56 S1 110.7(4) . .
O10 S2 O11 116.5(3) . .
O10 S2 O9 114.5(2) . .
O11 S2 O9 114.4(2) . .
O10 S2 C57 104.5(3) . .
O11 S2 C57 103.2(3) . .
O9 S2 C57 101.0(3) . .
F5 C57 F6 107.2(5) . .
F5 C57 F4 107.0(6) . .
F6 C57 F4 108.2(6) . .
F5 C57 S2 111.6(5) . .
F6 C57 S2 111.0(5) . .
F4 C57 S2 111.5(4) . .
C59 C58 H58A 109.5 . .
C59 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C59 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C60 C59 C64 117.7(7) . .
C60 C59 C58 120.2(6) . .
C64 C59 C58 122.1(6) . .
C59 C60 C61 121.0(6) . .
C59 C60 H60A 119.5 . .
C61 C60 H60A 119.5 . .
C60 C61 C62 120.7(6) . .
C60 C61 H61A 119.7 . .
C62 C61 H61A 119.7 . .
C63 C62 C61 118.0(7) . .
C63 C62 H62A 121.0 . .
C61 C62 H62A 121.0 . .
C62 C63 C64 121.4(6) . .
C62 C63 H63A 119.3 . .
C64 C63 H63A 119.3 . .
C63 C64 C59 121.2(6) . .
C63 C64 H64A 119.4 . .
C59 C64 H64A 119.4 . .
C66 C65 C68 126.5(16) . 5_566
C66 C65 H65A 116.7 . .
C68 C65 H65A 116.7 5_566 .
C68 C66 C65 107.3(16) . .
C68 C66 C67 127.8(18) . .
C65 C66 C67 122.3(19) . .
C66 C67 H67A 109.5 . .
C66 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C66 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C66 C68 C65 124.6(15) . 5_566
C66 C68 H68A 117.7 . .
C65 C68 H68A 117.7 5_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Cl2 2.4142(11) .
Mo1 P1 2.4215(11) .
Mo1 Cl1 2.4554(11) .
Mo1 P3 2.4737(11) .
Mo1 P2 2.5097(12) .
Mo1 P4 2.5229(11) .
P1 C42 1.827(4) .
P1 C15 1.841(4) .
P1 C1 1.850(5) .
P2 C17 1.823(5) .
P2 C23 1.839(5) .
P2 C16 1.873(5) .
P3 C3 1.816(5) .
P3 C9 1.834(5) .
P3 C2 1.849(4) .
P4 C29 1.826(5) .
P4 C36 1.833(5) .
P4 C30 1.834(5) .
Ca1 O9 2.315(4) .
Ca1 O2 2.532(4) .
Ca1 O3 2.533(8) .
Ca1 O5 2.559(3) .
Ca1 O1 2.569(3) .
Ca1 O6 2.577(4) .
Ca1 O3A 2.604(17) .
Ca1 O4 2.604(7) .
Ca1 O7 2.613(3) .
Ca1 O4A 2.634(15) .
Ca1 N1 2.704(4) .
N1 C55 1.477(6) .
N1 C44 1.477(6) .
N1 C43 1.478(5) .
O1 C45 1.423(6) .
O1 C46 1.442(6) .
O2 C47 1.416(7) .
O2 C48 1.435(7) .
O3 C50 1.42(2) .
O3 C49 1.456(11) .
O4 C51 1.423(11) .
O4 C52 1.452(10) .
O3A C49 1.452(18) .
O3A C50A 1.46(3) .
O4A C51A 1.41(4) .
O4A C52 1.460(19) .
O5 C53 1.417(7) .
O5 C54 1.433(6) .
O6 S1 1.443(4) .
O7 S1 1.444(3) .
O9 S2 1.448(4) .
C1 C2 1.540(6) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C8 1.392(6) .
C3 C4 1.397(6) .
C4 C5 1.383(7) .
C4 H4A 0.9300 .
C5 C6 1.381(8) .
C5 H5A 0.9300 .
C6 C7 1.379(8) .
C6 H6A 0.9300 .
C7 C8 1.384(7) .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
C9 C14 1.396(7) .
C9 C10 1.396(7) .
C10 C11 1.393(7) .
C10 H10A 0.9300 .
C11 C12 1.376(9) .
C11 H11A 0.9300 .
C12 C13 1.383(8) .
C12 H12A 0.9300 .
C13 C14 1.377(7) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C15 C16 1.525(7) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.388(8) .
C17 C22 1.395(7) .
C18 C19 1.391(8) .
C18 H18A 0.9300 .
C19 C20 1.365(11) .
C19 H19A 0.9300 .
C20 C21 1.394(11) .
C20 H20A 0.9300 .
C21 C22 1.379(8) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
C23 C28 1.390(7) .
C23 C24 1.403(6) .
C24 C25 1.389(7) .
C24 H24A 0.9300 .
C25 C26 1.362(8) .
C25 H25A 0.9300 .
C26 C27 1.399(8) .
C26 H26A 0.9300 .
C27 C28 1.385(8) .
C27 H27A 0.9300 .
C28 H28A 0.9300 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C31 1.377(8) .
C30 C35 1.398(7) .
C31 C32 1.394(7) .
C31 H31A 0.9300 .
C32 C33 1.359(9) .
C32 H32A 0.9300 .
C33 C34 1.374(11) .
C33 H33A 0.9300 .
C34 C35 1.388(9) .
C34 H34A 0.9300 .
C35 H35A 0.9300 .
C36 C37 1.383(7) .
C36 C41 1.390(7) .
C37 C38 1.391(7) .
C37 H37A 0.9300 .
C38 C39 1.366(8) .
C38 H38A 0.9300 .
C39 C40 1.376(9) .
C39 H39A 0.9300 .
C40 C41 1.392(7) .
C40 H40A 0.9300 .
C41 H41A 0.9300 .
C42 C43 1.538(5) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.504(7) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 C47 1.492(9) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 C49 1.456(11) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 C51 1.47(2) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C50A C51A 1.50(5) .
C50A H50C 0.9700 .
C50A H50D 0.9700 .
C51A H51C 0.9700 .
C51A H51D 0.9700 .
C52 C53 1.471(10) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 C55 1.495(7) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
S1 O8 1.422(4) .
S1 C56 1.831(5) .
C56 F3 1.317(6) .
C56 F1 1.321(7) .
C56 F2 1.333(6) .
S2 O10 1.429(4) .
S2 O11 1.438(4) .
S2 C57 1.812(7) .
C57 F5 1.322(8) .
C57 F6 1.323(8) .
C57 F4 1.332(8) .
C58 C59 1.465(10) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 C60 1.373(9) .
C59 C64 1.390(8) .
C60 C61 1.389(10) .
C60 H60A 0.9300 .
C61 C62 1.399(10) .
C61 H61A 0.9300 .
C62 C63 1.358(9) .
C62 H62A 0.9300 .
C63 C64 1.381(9) .
C63 H63A 0.9300 .
C64 H64A 0.9300 .
C65 C66 1.338(18) .
C65 C68 1.44(2) 5_566
C65 H65A 0.9300 .
C66 C68 1.26(3) .
C66 C67 1.57(3) .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C68 C65 1.44(2) 5_566
C68 H68A 0.9300 .
