#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/77/4307724.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_4307724
loop_
_publ_author_name
'F. Albert Cotton'
'Chun Y. Liu'
'Carlos A. Murillo'
'Qinliang Zhao'
_publ_section_title
;
Electronic Localization versus Delocalization Determined by the Binding of
the Linker in an Isomer Pair
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2604
_journal_page_last               2611
_journal_paper_doi               10.1021/ic0622252
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         C106H104Mo4N14O16,3.5CH2Cl2,PF6
_chemical_formula_sum            'C109.5 H111 Cl7 F6 Mo4 N14 O16 P'
_chemical_formula_weight         2656.00
_chemical_name_common            Beta-[Mo2(DAniF)3]2(p-anisyloxamidate)PF6
_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                93.145(3)
_cell_angle_beta                 110.568(3)
_cell_angle_gamma                108.078(3)
_cell_formula_units_Z            2
_cell_length_a                   16.186(3)
_cell_length_b                   18.231(3)
_cell_length_c                   21.990(4)
_cell_measurement_temperature    213(2)
_cell_volume                     5676.7(18)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_measurement_method       ω-scan
_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  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29596
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.8743
_exptl_absorpt_correction_T_min  0.8197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2700
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.173
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1513
_refine_ls_number_reflns         19627
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0510
_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)+(0.0506P)²+17.8535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                16246
_reflns_number_total             19627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0622252si20061122_012441_2.cif
_cod_data_source_block           xl2
_cod_original_cell_volume        5676.6(17)
_cod_original_formula_sum        'C109.50 H111 Cl7 F6 Mo4 N14 O16 P'
_cod_database_code               4307724
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.36660(3) 0.15644(2) 0.82415(2) 0.03538(11) Uani 1 1 d . . .
Mo2 Mo 0.50565(3) 0.15734(2) 0.869542(19) 0.03357(10) Uani 1 1 d . . .
Mo3 Mo 0.60670(3) 0.35661(2) 0.664276(19) 0.03152(10) Uani 1 1 d . . .
Mo4 Mo 0.46407(3) 0.31086(2) 0.597546(18) 0.03159(10) Uani 1 1 d . . .
N1 N 0.3683(2) 0.1802(2) 0.72995(18) 0.0331(8) Uani 1 1 d . . .
N2 N 0.6019(2) 0.2810(2) 0.73511(18) 0.0315(8) Uani 1 1 d . . .
N3 N 0.4145(3) 0.2820(2) 0.86066(19) 0.0392(9) Uani 1 1 d . . .
N4 N 0.5625(3) 0.2782(2) 0.91473(18) 0.0350(8) Uani 1 1 d . . .
N5 N 0.3149(3) 0.0324(2) 0.7831(2) 0.0385(9) Uani 1 1 d . . .
N6 N 0.4689(3) 0.0384(2) 0.8306(2) 0.0372(9) Uani 1 1 d . . .
N7 N 0.3373(3) 0.1345(2) 0.9110(2) 0.0428(10) Uani 1 1 d . . .
N8 N 0.4876(3) 0.1327(2) 0.9574(2) 0.0409(9) Uani 1 1 d . . .
N9 N 0.6402(3) 0.2720(2) 0.61248(19) 0.0362(9) Uani 1 1 d . . .
N10 N 0.4842(3) 0.2244(2) 0.54231(18) 0.0341(8) Uani 1 1 d . . .
N11 N 0.5766(3) 0.4406(2) 0.71940(18) 0.0357(8) Uani 1 1 d . . .
N12 N 0.4242(3) 0.3931(2) 0.64261(18) 0.0352(8) Uani 1 1 d . . .
N13 N 0.6453(3) 0.4386(2) 0.60451(19) 0.0358(8) Uani 1 1 d . . .
N14 N 0.4915(3) 0.3856(2) 0.53150(18) 0.0363(9) Uani 1 1 d . . .
O1 O 0.5558(2) 0.19522(18) 0.79871(15) 0.0342(7) Uani 1 1 d . . .
O2 O 0.4112(2) 0.23100(18) 0.64920(15) 0.0361(7) Uani 1 1 d . . .
O3 O 0.2061(4) 0.4822(3) 0.8101(2) 0.0911(18) Uani 1 1 d . . .
O4 O 0.9363(3) 0.4143(3) 1.0964(2) 0.0799(15) Uani 1 1 d . . .
O5 O -0.0564(3) -0.1421(3) 0.6139(2) 0.0661(11) Uani 1 1 d . . .
O6 O 0.7478(4) -0.0934(3) 0.8623(3) 0.0846(15) Uani 1 1 d . . .
O8 O 0.8031(4) 0.1588(3) 1.1803(3) 0.0977(18) Uani 1 1 d . . .
O9 O 0.9817(3) 0.2205(3) 0.7164(2) 0.0705(13) Uani 1 1 d . . .
O10 O 0.1816(3) 0.0254(2) 0.32047(19) 0.0655(11) Uani 1 1 d . . .
O11 O 0.8081(4) 0.6296(3) 0.9668(2) 0.0911(17) Uani 1 1 d . . .
O12 O 0.0686(3) 0.4205(3) 0.5616(2) 0.0685(12) Uani 1 1 d . . .
O13 O 1.0280(3) 0.6041(3) 0.6737(2) 0.0642(11) Uani 1 1 d . . .
O14 O 0.2218(3) 0.2776(3) 0.27500(19) 0.0688(12) Uani 1 1 d . . .
O15 O -0.0088(2) 0.0724(2) 0.55284(19) 0.0584(10) Uani 1 1 d . . .
O16 O 0.9797(3) 0.3198(3) 0.8782(2) 0.0769(14) Uani 1 1 d . . .
C1 C 0.5356(3) 0.2316(2) 0.7501(2) 0.0305(9) Uani 1 1 d . . .
C2 C 0.4335(3) 0.2148(2) 0.7073(2) 0.0308(9) Uani 1 1 d . . .
C11 C 0.2718(3) 0.1559(3) 0.6830(2) 0.0337(10) Uani 1 1 d . . .
C12 C 0.2072(3) 0.1804(3) 0.6978(2) 0.0400(11) Uani 1 1 d . . .
H12A H 0.2278 0.2162 0.7371 0.048 Uiso 1 1 calc R . .
C13 C 0.1127(3) 0.1536(3) 0.6559(2) 0.0417(11) Uani 1 1 d . . .
H13A H 0.0697 0.1706 0.6671 0.050 Uiso 1 1 calc R . .
C14 C 0.0824(3) 0.1021(3) 0.5981(3) 0.0448(12) Uani 1 1 d . . .
C15 C 0.1463(3) 0.0759(3) 0.5829(3) 0.0474(13) Uani 1 1 d . . .
H15A H 0.1255 0.0399 0.5437 0.057 Uiso 1 1 calc R . .
C16 C 0.2399(3) 0.1027(3) 0.6253(2) 0.0426(11) Uani 1 1 d . . .
H16A H 0.2825 0.0846 0.6147 0.051 Uiso 1 1 calc R . .
C17 C -0.0752(4) 0.0972(4) 0.5681(3) 0.0671(18) Uani 1 1 d . . .
H17A H -0.1373 0.0717 0.5334 0.101 Uiso 1 1 calc R . .
H17B H -0.0575 0.1536 0.5715 0.101 Uiso 1 1 calc R . .
H17C H -0.0763 0.0831 0.6098 0.101 Uiso 1 1 calc R . .
C21 C 0.6979(3) 0.2901(3) 0.7747(2) 0.0367(10) Uani 1 1 d . . .
C22 C 0.7296(3) 0.2262(3) 0.7825(2) 0.0392(11) Uani 1 1 d . . .
H22A H 0.6864 0.1750 0.7634 0.047 Uiso 1 1 calc R . .
C23 C 0.8232(3) 0.2380(3) 0.8178(3) 0.0467(12) Uani 1 1 d . . .
H23A H 0.8432 0.1948 0.8238 0.056 Uiso 1 1 calc R . .
C24 C 0.8883(4) 0.3139(4) 0.8445(3) 0.0510(13) Uani 1 1 d . . .
C25 C 0.8589(4) 0.3776(3) 0.8363(3) 0.0505(13) Uani 1 1 d . . .
H25 H 0.9026 0.4290 0.8540 0.061 Uiso 1 1 calc R . .
C26 C 0.7640(3) 0.3646(3) 0.8018(2) 0.0437(12) Uani 1 1 d . . .
H26A H 0.7441 0.4080 0.7967 0.052 Uiso 1 1 calc R . .
C27 C 1.0475(4) 0.3978(5) 0.9013(4) 0.095(3) Uani 1 1 d . . .
H27A H 1.1099 0.3956 0.9235 0.142 Uiso 1 1 calc R . .
H27B H 1.0325 0.4264 0.9320 0.142 Uiso 1 1 calc R . .
H27C H 1.0462 0.4243 0.8641 0.142 Uiso 1 1 calc R . .
C30 C 0.5033(3) 0.3170(3) 0.9007(2) 0.0356(10) Uani 1 1 d . . .
H30A H 0.5250 0.3704 0.9197 0.043 Uiso 1 1 calc R . .
C31 C 0.3602(3) 0.3330(3) 0.8464(2) 0.0418(12) Uani 1 1 d . . .
C32 C 0.3244(4) 0.3540(4) 0.8902(3) 0.0657(18) Uani 1 1 d . . .
H32 H 0.3332 0.3331 0.9291 0.079 Uiso 1 1 calc R . .
C33 C 0.2756(5) 0.4052(5) 0.8776(3) 0.082(2) Uani 1 1 d . . .
H33A H 0.2532 0.4200 0.9085 0.098 Uiso 1 1 calc R . .
C34 C 0.2596(4) 0.4349(4) 0.8194(3) 0.0630(18) Uani 1 1 d . . .
C35 C 0.2953(4) 0.4153(3) 0.7755(3) 0.0482(12) Uani 1 1 d . . .
H35A H 0.2858 0.4359 0.7364 0.058 Uiso 1 1 calc R . .
C36 C 0.3460(3) 0.3644(3) 0.7891(3) 0.0437(12) Uani 1 1 d . . .
H36A H 0.3708 0.3513 0.7591 0.052 Uiso 1 1 calc R . .
C37 C 0.1880(6) 0.5159(5) 0.7519(4) 0.098(3) Uani 1 1 d . . .
H37A H 0.1495 0.5474 0.7521 0.148 Uiso 1 1 calc R . .
H37B H 0.1549 0.4744 0.7132 0.148 Uiso 1 1 calc R . .
H37C H 0.2472 0.5488 0.7508 0.148 Uiso 1 1 calc R . .
C41 C 0.6580(3) 0.3163(3) 0.9599(2) 0.0345(10) Uani 1 1 d . . .
C42 C 0.7281(3) 0.2960(3) 0.9492(2) 0.0442(12) Uani 1 1 d . . .
H42A H 0.7119 0.2598 0.9111 0.053 Uiso 1 1 calc R . .
C43 C 0.8211(4) 0.3272(4) 0.9929(3) 0.0545(14) Uani 1 1 d . . .
H43A H 0.8674 0.3126 0.9844 0.065 Uiso 1 1 calc R . .
C44 C 0.8454(4) 0.3798(3) 1.0490(3) 0.0536(14) Uani 1 1 d . . .
C45 C 0.7772(4) 0.4019(3) 1.0602(3) 0.0500(13) Uani 1 1 d . . .
H45A H 0.7943 0.4390 1.0979 0.060 Uiso 1 1 calc R . .
C46 C 0.6841(3) 0.3700(3) 1.0167(2) 0.0412(11) Uani 1 1 d . . .
H46A H 0.6381 0.3847 1.0255 0.049 Uiso 1 1 calc R . .
C47 C 1.0085(5) 0.3936(6) 1.0870(4) 0.115(4) Uani 1 1 d . . .
H47A H 1.0689 0.4256 1.1211 0.172 Uiso 1 1 calc R . .
H47B H 1.0089 0.4024 1.0440 0.172 Uiso 1 1 calc R . .
H47C H 0.9975 0.3387 1.0895 0.172 Uiso 1 1 calc R . .
C50 C 0.3792(4) -0.0017(3) 0.7938(2) 0.0426(11) Uani 1 1 d . . .
H50A H 0.3607 -0.0547 0.7751 0.051 Uiso 1 1 calc R . .
C51 C 0.2210(3) -0.0136(3) 0.7382(2) 0.0408(11) Uani 1 1 d . . .
C52 C 0.1450(4) -0.0057(3) 0.7496(3) 0.0492(13) Uani 1 1 d . . .
H52A H 0.1558 0.0295 0.7868 0.059 Uiso 1 1 calc R . .
C53 C 0.0535(4) -0.0488(3) 0.7069(3) 0.0549(14) Uani 1 1 d . . .
H53A H 0.0025 -0.0427 0.7150 0.066 Uiso 1 1 calc R . .
C54 C 0.0368(4) -0.1010(3) 0.6523(3) 0.0509(13) Uani 1 1 d . . .
C55 C 0.1114(4) -0.1098(3) 0.6397(3) 0.0538(14) Uani 1 1 d . . .
H55A H 0.1005 -0.1452 0.6026 0.065 Uiso 1 1 calc R . .
C56 C 0.2028(4) -0.0652(3) 0.6828(3) 0.0498(13) Uani 1 1 d . . .
H56A H 0.2537 -0.0703 0.6740 0.060 Uiso 1 1 calc R . .
C57 C -0.0771(4) -0.1937(4) 0.5558(3) 0.0723(19) Uani 1 1 d . . .
H57A H -0.1447 -0.2209 0.5343 0.108 Uiso 1 1 calc R . .
H57B H -0.0462 -0.2318 0.5671 0.108 Uiso 1 1 calc R . .
H57C H -0.0546 -0.1639 0.5260 0.108 Uiso 1 1 calc R . .
C61 C 0.5362(4) 0.0007(3) 0.8398(3) 0.0437(12) Uani 1 1 d . . .
C62 C 0.6281(4) 0.0465(3) 0.8476(3) 0.0546(14) Uani 1 1 d . . .
H62A H 0.6434 0.1006 0.8477 0.066 Uiso 1 1 calc R . .
C63 C 0.6966(4) 0.0135(4) 0.8551(3) 0.0637(16) Uani 1 1 d . . .
H63A H 0.7576 0.0451 0.8601 0.076 Uiso 1 1 calc R . .
C64 C 0.6751(5) -0.0664(4) 0.8553(3) 0.0607(16) Uani 1 1 d . . .
C65 C 0.5865(5) -0.1112(4) 0.8486(4) 0.077(2) Uani 1 1 d . . .
H65A H 0.5716 -0.1653 0.8486 0.093 Uiso 1 1 calc R . .
C66 C 0.5179(5) -0.0781(3) 0.8419(4) 0.0657(17) Uani 1 1 d . . .
H66A H 0.4579 -0.1100 0.8386 0.079 Uiso 1 1 calc R . .
C67 C 0.7224(7) -0.1757(5) 0.8449(5) 0.110(3) Uani 1 1 d . . .
H67A H 0.7781 -0.1881 0.8493 0.165 Uiso 1 1 calc R . .
H67B H 0.6771 -0.1937 0.7996 0.165 Uiso 1 1 calc R . .
H67C H 0.6945 -0.2018 0.8740 0.165 Uiso 1 1 calc R . .
C70 C 0.4080(4) 0.1308(3) 0.9625(3) 0.0468(12) Uani 1 1 d . . .
H70A H 0.4017 0.1267 1.0032 0.056 Uiso 1 1 calc R . .
C71 C 0.2502(4) 0.1294(3) 0.9168(3) 0.0517(14) Uani 1 1 d . E .
C72 C 0.1882(4) 0.1566(4) 0.8713(3) 0.0670(18) Uani 1 1 d . . .
H72A H 0.2060 0.1797 0.8385 0.080 Uiso 1 1 calc R . .
C73 C 0.1018(5) 0.1516(5) 0.8715(4) 0.080(2) Uani 1 1 d . E .
H73A H 0.0619 0.1705 0.8392 0.096 Uiso 1 1 calc R . .
C74 C 0.0745(4) 0.1197(4) 0.9182(4) 0.076(2) Uani 1 1 d D . .
C75 C 0.1341(6) 0.0933(4) 0.9654(4) 0.083(2) Uani 1 1 d . E .
H75A H 0.1161 0.0727 0.9989 0.100 Uiso 1 1 calc R A 2
C76 C 0.2231(5) 0.0964(4) 0.9646(4) 0.0692(18) Uani 1 1 d . . .
H76A H 0.2623 0.0763 0.9962 0.083 Uiso 1 1 calc R E .
C81 C 0.5660(4) 0.1385(3) 1.0165(3) 0.0447(12) Uani 1 1 d . . .
C82 C 0.6021(4) 0.2010(3) 1.0679(3) 0.0504(13) Uani 1 1 d . . .
H82A H 0.5726 0.2384 1.0652 0.061 Uiso 1 1 calc R . .
C83 C 0.6818(4) 0.2096(3) 1.1238(3) 0.0568(14) Uani 1 1 d . . .
H83A H 0.7060 0.2526 1.1585 0.068 Uiso 1 1 calc R . .
C84 C 0.7241(4) 0.1559(4) 1.1277(3) 0.0662(17) Uani 1 1 d . . .
C85 C 0.6867(5) 0.0910(4) 1.0774(4) 0.085(2) Uani 1 1 d . . .
H85A H 0.7142 0.0522 1.0813 0.102 Uiso 1 1 calc R . .
C86 C 0.6087(4) 0.0840(3) 1.0214(3) 0.0655(17) Uani 1 1 d . . .
H86A H 0.5850 0.0413 0.9865 0.079 Uiso 1 1 calc R . .
C87 C 0.8487(6) 0.2272(5) 1.2294(4) 0.105(3) Uani 1 1 d . . .
H87A H 0.9023 0.2219 1.2642 0.158 Uiso 1 1 calc R . .
H87B H 0.8049 0.2347 1.2478 0.158 Uiso 1 1 calc R . .
H87C H 0.8703 0.2722 1.2100 0.158 Uiso 1 1 calc R . .
C90 C 0.5702(3) 0.2226(3) 0.5604(2) 0.0366(10) Uani 1 1 d . . .
H90A H 0.5819 0.1858 0.5360 0.044 Uiso 1 1 calc R . .
C91 C 0.7280(3) 0.2585(3) 0.6349(2) 0.0360(10) Uani 1 1 d . . .
C92 C 0.8112(3) 0.3218(3) 0.6625(2) 0.0412(11) Uani 1 1 d . . .
H92A H 0.8095 0.3728 0.6629 0.049 Uiso 1 1 calc R . .
C93 C 0.8973(4) 0.3118(3) 0.6896(3) 0.0486(13) Uani 1 1 d . . .
H93A H 0.9533 0.3557 0.7087 0.058 Uiso 1 1 calc R . .
C94 C 0.9002(4) 0.2373(3) 0.6883(3) 0.0491(13) Uani 1 1 d . . .
C95 C 0.8177(4) 0.1723(3) 0.6588(3) 0.0515(13) Uani 1 1 d . . .
H95A H 0.8202 0.1215 0.6566 0.062 Uiso 1 1 calc R . .
C96 C 0.7318(4) 0.1829(3) 0.6328(3) 0.0444(12) Uani 1 1 d . . .
H96A H 0.6758 0.1390 0.6135 0.053 Uiso 1 1 calc R . .
C97 C 1.0660(4) 0.2861(4) 0.7509(4) 0.084(2) Uani 1 1 d . . .
H97A H 1.1184 0.2679 0.7692 0.126 Uiso 1 1 calc R . .
H97B H 1.0590 0.3142 0.7865 0.126 Uiso 1 1 calc R . .
H97C H 1.0780 0.3208 0.7207 0.126 Uiso 1 1 calc R . .
C101 C 0.4108(3) 0.1737(3) 0.4840(2) 0.0360(10) Uani 1 1 d . . .
C102 C 0.4233(4) 0.1557(3) 0.4270(3) 0.0483(12) Uani 1 1 d . . .
H10A H 0.4833 0.1772 0.4257 0.058 Uiso 1 1 calc R . .
C103 C 0.3490(4) 0.1064(3) 0.3715(3) 0.0519(13) Uani 1 1 d . . .
H10B H 0.3593 0.0942 0.3333 0.062 Uiso 1 1 calc R . .
C104 C 0.2605(4) 0.0754(3) 0.3722(2) 0.0474(12) Uani 1 1 d . . .
C105 C 0.2459(4) 0.0944(3) 0.4282(3) 0.0488(13) Uani 1 1 d . . .
H10C H 0.1851 0.0742 0.4285 0.059 Uiso 1 1 calc R . .
C106 C 0.3199(3) 0.1430(3) 0.4837(3) 0.0441(12) Uani 1 1 d . . .
H10D H 0.3092 0.1555 0.5216 0.053 Uiso 1 1 calc R . .
C107 C 0.1924(6) 0.0067(5) 0.2606(3) 0.096(3) Uani 1 1 d . . .
H10E H 0.1330 -0.0298 0.2285 0.145 Uiso 1 1 calc R . .
H10F H 0.2403 -0.0172 0.2692 0.145 Uiso 1 1 calc R . .
H10G H 0.2113 0.0542 0.2434 0.145 Uiso 1 1 calc R . .
C110 C 0.4906(3) 0.4424(3) 0.6965(2) 0.0356(10) Uani 1 1 d . . .
H11A H 0.4761 0.4791 0.7187 0.043 Uiso 1 1 calc R . .
C111 C 0.6378(3) 0.4918(3) 0.7825(2) 0.0353(10) Uani 1 1 d . . .
C112 C 0.6456(4) 0.4617(3) 0.8402(3) 0.0523(14) Uani 1 1 d . . .
H11B H 0.6115 0.4088 0.8379 0.063 Uiso 1 1 calc R . .
C113 C 0.7036(5) 0.5097(3) 0.9010(3) 0.0656(17) Uani 1 1 d . . .
H11C H 0.7094 0.4893 0.9400 0.079 Uiso 1 1 calc R . .
C114 C 0.7528(4) 0.5877(3) 0.9042(3) 0.0529(14) Uani 1 1 d . . .
C115 C 0.7455(4) 0.6175(3) 0.8473(3) 0.0477(12) Uani 1 1 d . . .
H11D H 0.7794 0.6705 0.8495 0.057 Uiso 1 1 calc R . .
C116 C 0.6882(4) 0.5690(3) 0.7870(2) 0.0442(12) Uani 1 1 d . . .
H11E H 0.6837 0.5894 0.7481 0.053 Uiso 1 1 calc R . .
C117 C 0.8546(6) 0.7103(4) 0.9748(4) 0.101(3) Uani 1 1 d . . .
H11F H 0.8926 0.7317 1.0213 0.151 Uiso 1 1 calc R . .
H11G H 0.8085 0.7356 0.9586 0.151 Uiso 1 1 calc R . .
H11H H 0.8950 0.7196 0.9502 0.151 Uiso 1 1 calc R . .
C121 C 0.3332(3) 0.3997(3) 0.6204(2) 0.0356(10) Uani 1 1 d . . .
C122 C 0.2535(3) 0.3327(3) 0.6037(2) 0.0420(11) Uani 1 1 d . . .
H12B H 0.2602 0.2833 0.6057 0.050 Uiso 1 1 calc R . .
C123 C 0.1644(4) 0.3375(3) 0.5841(2) 0.0464(12) Uani 1 1 d . . .
H12C H 0.1111 0.2918 0.5735 0.056 Uiso 1 1 calc R . .
C124 C 0.1541(4) 0.4096(3) 0.5801(2) 0.0481(13) Uani 1 1 d . . .
C125 C 0.2329(4) 0.4772(3) 0.5956(2) 0.0477(12) Uani 1 1 d . . .
H12D H 0.2256 0.5262 0.5927 0.057 Uiso 1 1 calc R . .
C126 C 0.3213(4) 0.4725(3) 0.6152(2) 0.0405(11) Uani 1 1 d . . .
H12E H 0.3742 0.5184 0.6252 0.049 Uiso 1 1 calc R . .
C127 C -0.0124(5) 0.3562(5) 0.5521(4) 0.090(2) Uani 1 1 d . . .
H12F H -0.0666 0.3729 0.5400 0.135 Uiso 1 1 calc R . .
H12G H -0.0044 0.3356 0.5927 0.135 Uiso 1 1 calc R . .
H12H H -0.0224 0.3157 0.5171 0.135 Uiso 1 1 calc R . .
C130 C 0.5788(3) 0.4338(3) 0.5465(2) 0.0394(11) Uani 1 1 d . . .
H13B H 0.5937 0.4645 0.5162 0.047 Uiso 1 1 calc R . .
C131 C 0.7406(3) 0.4847(3) 0.6181(2) 0.0380(10) Uani 1 1 d . . .
C132 C 0.8013(3) 0.5166(3) 0.6839(2) 0.0425(11) Uani 1 1 d . . .
H13C H 0.7771 0.5114 0.7172 0.051 Uiso 1 1 calc R . .
C133 C 0.8956(4) 0.5553(3) 0.7004(3) 0.0485(12) Uani 1 1 d . . .
H13D H 0.9358 0.5757 0.7450 0.058 Uiso 1 1 calc R . .
C134 C 0.9326(4) 0.5646(3) 0.6517(3) 0.0488(13) Uani 1 1 d . . .
C135 C 0.8733(4) 0.5344(4) 0.5872(3) 0.0551(14) Uani 1 1 d . . .
H13E H 0.8972 0.5414 0.5538 0.066 Uiso 1 1 calc R . .
C136 C 0.7788(4) 0.4938(4) 0.5708(3) 0.0513(13) Uani 1 1 d . . .
H13F H 0.7395 0.4719 0.5263 0.062 Uiso 1 1 calc R . .
C137 C 1.0674(5) 0.6150(5) 0.6254(4) 0.084(2) Uani 1 1 d . . .
H13G H 1.1340 0.6462 0.6464 0.126 Uiso 1 1 calc R . .
H13H H 1.0357 0.6420 0.5933 0.126 Uiso 1 1 calc R . .
H13I H 1.0595 0.5644 0.6032 0.126 Uiso 1 1 calc R . .
C141 C 0.4244(3) 0.3666(3) 0.4653(2) 0.0367(10) Uani 1 1 d . . .
C142 C 0.4477(4) 0.3524(3) 0.4121(2) 0.0453(12) Uani 1 1 d . . .
H14A H 0.5112 0.3621 0.4191 0.054 Uiso 1 1 calc R . .
C143 C 0.3794(4) 0.3241(3) 0.3492(3) 0.0518(13) Uani 1 1 d . . .
H14B H 0.3963 0.3162 0.3133 0.062 Uiso 1 1 calc R . .
C144 C 0.2855(4) 0.3076(3) 0.3391(2) 0.0481(13) Uani 1 1 d . . .
C145 C 0.2613(4) 0.3227(3) 0.3913(3) 0.0516(13) Uani 1 1 d . . .
H14C H 0.1978 0.3131 0.3842 0.062 Uiso 1 1 calc R . .
C146 C 0.3303(4) 0.3518(3) 0.4541(2) 0.0458(12) Uani 1 1 d . . .
H14D H 0.3134 0.3619 0.4896 0.055 Uiso 1 1 calc R . .
C147 C 0.1246(5) 0.2505(5) 0.2650(3) 0.088(2) Uani 1 1 d . . .
H14E H 0.0863 0.2320 0.2182 0.132 Uiso 1 1 calc R . .
H14F H 0.1096 0.2933 0.2812 0.132 Uiso 1 1 calc R . .
H14G H 0.1118 0.2079 0.2888 0.132 Uiso 1 1 calc R . .
P1 P 0.4136(3) 0.6833(2) 0.7358(2) 0.0821(8) Uani 0.522(3) 1 d PD B 1
F1 F 0.4127(18) 0.7674(7) 0.7270(9) 0.230(7) Uani 0.522(3) 1 d PD B 1
F2 F 0.4026(9) 0.5961(5) 0.7459(6) 0.125(3) Uani 0.522(3) 1 d PD B 1
F3 F 0.4145(9) 0.7029(9) 0.8065(4) 0.158(4) Uani 0.522(3) 1 d PD B 1
F4 F 0.5232(6) 0.7041(9) 0.7699(9) 0.197(6) Uani 0.522(3) 1 d PD B 1
F5 F 0.4160(9) 0.6669(8) 0.6657(5) 0.140(3) Uani 0.522(3) 1 d PD B 1
F6 F 0.3040(6) 0.6571(10) 0.6989(9) 0.180(5) Uani 0.522(3) 1 d PD B 1
P1B P 0.3290(3) 0.7361(3) 0.6220(2) 0.0821(8) Uani 0.478(3) 1 d PD B 2
F1B F 0.2834(16) 0.7967(9) 0.6329(10) 0.230(7) Uani 0.478(3) 1 d PD B 2
F2B F 0.3443(9) 0.7734(7) 0.5627(5) 0.125(3) Uani 0.478(3) 1 d PD B 2
F3B F 0.3129(11) 0.7016(12) 0.6831(7) 0.158(4) Uani 0.478(3) 1 d PD B 2
F4B F 0.3674(10) 0.6706(8) 0.6087(12) 0.197(6) Uani 0.478(3) 1 d PD B 2
F5B F 0.2288(6) 0.6773(8) 0.5755(5) 0.140(3) Uani 0.478(3) 1 d PD B 2
F6B F 0.4351(6) 0.7817(10) 0.6686(8) 0.180(5) Uani 0.478(3) 1 d PD B 2
Cl5 Cl 0.0346(2) 0.0843(2) 1.14107(18) 0.1538(13) Uani 1 1 d D . .
C3S C -0.0717(6) 0.0991(5) 1.1251(6) 0.124(4) Uani 1 1 d D . .
H3S1 H -0.0796 0.1074 1.1669 0.149 Uiso 1 1 calc R . .
H3S2 H -0.1237 0.0519 1.0969 0.149 Uiso 1 1 calc R . .
Cl6 Cl -0.0774(3) 0.1794(3) 1.0866(2) 0.1749(15) Uani 1 1 d D . .
Cl1A Cl 0.5510(7) 0.6627(7) 0.9311(4) 0.146(4) Uani 0.484(6) 1 d P B 1
C1SA C 0.5086(15) 0.5972(14) 0.8593(10) 0.098(6) Uani 0.484(6) 1 d P B 1
H1S1 H 0.4582 0.5508 0.8598 0.118 Uiso 0.484(6) 1 calc PR B 1
H1S2 H 0.5594 0.5803 0.8567 0.118 Uiso 0.484(6) 1 calc PR B 1
Cl2A Cl 0.4657(4) 0.6355(3) 0.7905(3) 0.114(2) Uani 0.484(6) 1 d P B 1
Cl1B Cl 0.5986(5) 0.6985(3) 0.9465(3) 0.0914(17) Uani 0.516(6) 1 d P B 2
C1SB C 0.5262(16) 0.6037(12) 0.8972(9) 0.104(7) Uani 0.516(6) 1 d P B 2
H1S3 H 0.4664 0.6060 0.8668 0.125 Uiso 0.516(6) 1 calc PR B 2
H1S4 H 0.5577 0.5880 0.8708 0.125 Uiso 0.516(6) 1 calc PR B 2
Cl2B Cl 0.5038(3) 0.5344(2) 0.9452(2) 0.1038(18) Uani 0.516(6) 1 d P B 2
Cl3A Cl 0.5188(8) -0.0480(6) 0.3383(5) 0.165(4) Uani 0.620(9) 1 d P C 1
C2SA C 0.5566(16) 0.0315(11) 0.3968(9) 0.137(7) Uani 0.620(9) 1 d P C 1
H2S1 H 0.5806 0.0780 0.3791 0.165 Uiso 0.620(9) 1 calc PR C 1
H2S2 H 0.5020 0.0351 0.4049 0.165 Uiso 0.620(9) 1 calc PR C 1
Cl4A Cl 0.6354(6) 0.0350(5) 0.4653(4) 0.191(4) Uani 0.620(9) 1 d P C 1
Cl3B Cl 0.5142(16) -0.0237(11) 0.3286(7) 0.175(8) Uani 0.380(9) 1 d P C 2
C2SB C 0.5511(18) -0.0372(13) 0.4066(11) 0.089(7) Uani 0.380(9) 1 d P C 2
H2S3 H 0.5256 -0.0939 0.4049 0.107 Uiso 0.380(9) 1 calc PR C 2
H2S4 H 0.6197 -0.0227 0.4221 0.107 Uiso 0.380(9) 1 calc PR C 2
Cl4B Cl 0.5322(10) 0.0023(5) 0.4620(5) 0.152(5) Uani 0.380(9) 1 d P . 2
Cl1 Cl 0.2806(5) 0.6835(4) 0.5191(3) 0.134(2) Uani 0.50 1 d P D 1
C1S C 0.286(2) 0.7566(16) 0.5771(14) 0.141(9) Uiso 0.50 1 d P D 1
H1S5 H 0.2676 0.7319 0.6111 0.169 Uiso 0.50 1 calc PR D 1
H1S6 H 0.3516 0.7926 0.5988 0.169 Uiso 0.50 1 calc PR D 1
Cl2 Cl 0.2223(8) 0.8056(7) 0.5477(6) 0.267(6) Uani 0.50 1 d P D 1
O7 O -0.0151(4) 0.1202(4) 0.9122(3) 0.0661(16) Uani 0.759(7) 1 d PD E 1
C77 C -0.0394(7) 0.0904(7) 0.9639(5) 0.096(3) Uani 0.759(7) 1 d PD E 1
H77A H -0.1010 0.0916 0.9585 0.144 Uiso 0.759(7) 1 calc PR E 1
H77B H 0.0071 0.1224 1.0059 0.144 Uiso 0.759(7) 1 calc PR E 1
H77C H -0.0408 0.0368 0.9628 0.144 Uiso 0.759(7) 1 calc PR E 1
O7B O 0.0177(11) 0.1008(11) 0.9556(8) 0.0661(16) Uani 0.241(7) 1 d PD E 2
C77B C -0.0657(16) 0.117(2) 0.9210(17) 0.096(3) Uani 0.241(7) 1 d PD E 2
H77D H -0.1068 0.1054 0.9451 0.144 Uiso 0.241(7) 1 calc PR E 2
H77E H -0.0982 0.0845 0.8772 0.144 Uiso 0.241(7) 1 calc PR E 2
H77F H -0.0489 0.1719 0.9171 0.144 Uiso 0.241(7) 1 calc PR E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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
Mo2 Mo1 N1 98.84(10) . . ?
Mo2 Mo1 N7 92.65(11) . . ?
N1 Mo1 N7 168.46(15) . . ?
Mo2 Mo1 N5 91.31(11) . . ?
N1 Mo1 N5 88.02(14) . . ?
N7 Mo1 N5 92.85(15) . . ?
Mo2 Mo1 N3 90.66(10) . . ?
N1 Mo1 N3 89.70(14) . . ?
N7 Mo1 N3 89.06(15) . . ?
N5 Mo1 N3 177.19(15) . . ?
O1 Mo2 N6 92.75(14) . . ?
O1 Mo2 N8 166.43(14) . . ?
N6 Mo2 N8 93.38(15) . . ?
O1 Mo2 Mo1 99.38(8) . . ?
N6 Mo2 Mo1 93.77(11) . . ?
N8 Mo2 Mo1 92.29(11) . . ?
O1 Mo2 N4 85.54(14) . . ?
N6 Mo2 N4 172.07(15) . . ?
N8 Mo2 N4 86.73(15) . . ?
Mo1 Mo2 N4 94.15(10) . . ?
Mo4 Mo3 N13 92.68(10) . . ?
Mo4 Mo3 N2 99.92(9) . . ?
N13 Mo3 N2 166.98(14) . . ?
Mo4 Mo3 N11 90.62(10) . . ?
N13 Mo3 N11 91.99(15) . . ?
N2 Mo3 N11 91.14(14) . . ?
Mo4 Mo3 N9 91.00(10) . . ?
N13 Mo3 N9 89.24(15) . . ?
N2 Mo3 N9 87.29(14) . . ?
N11 Mo3 N9 177.92(14) . . ?
O2 Mo4 N10 91.70(14) . . ?
O2 Mo4 N14 169.10(13) . . ?
N10 Mo4 N14 87.92(15) . . ?
O2 Mo4 Mo3 98.90(9) . . ?
N10 Mo4 Mo3 93.87(10) . . ?
N14 Mo4 Mo3 91.99(10) . . ?
O2 Mo4 N12 88.12(14) . . ?
N10 Mo4 N12 171.85(14) . . ?
N14 Mo4 N12 90.72(15) . . ?
Mo3 Mo4 N12 94.21(10) . . ?
C2 N1 C11 115.8(4) . . ?
C2 N1 Mo1 136.0(3) . . ?
C11 N1 Mo1 108.1(3) . . ?
C1 N2 C21 116.5(4) . . ?
C1 N2 Mo3 136.5(3) . . ?
C21 N2 Mo3 107.0(3) . . ?
C30 N3 C31 114.6(4) . . ?
C30 N3 Mo1 117.5(3) . . ?
C31 N3 Mo1 127.9(3) . . ?
C30 N4 C41 120.4(4) . . ?
C30 N4 Mo2 116.4(3) . . ?
C41 N4 Mo2 123.2(3) . . ?
C50 N5 C51 116.5(4) . . ?
C50 N5 Mo1 116.6(3) . . ?
C51 N5 Mo1 126.3(3) . . ?
C50 N6 C61 119.1(4) . . ?
C50 N6 Mo2 117.8(3) . . ?
C61 N6 Mo2 123.1(3) . . ?
C70 N7 C71 119.9(5) . . ?
C70 N7 Mo1 115.6(3) . . ?
C71 N7 Mo1 124.3(4) . . ?
C70 N8 C81 118.3(4) . . ?
C70 N8 Mo2 118.2(4) . . ?
C81 N8 Mo2 121.4(3) . . ?
C90 N9 C91 117.1(4) . . ?
C90 N9 Mo3 116.9(3) . . ?
C91 N9 Mo3 125.5(3) . . ?
C90 N10 C101 119.8(4) . . ?
C90 N10 Mo4 117.6(3) . . ?
C101 N10 Mo4 122.4(3) . . ?
C110 N11 C111 114.0(4) . . ?
C110 N11 Mo3 117.7(3) . . ?
C111 N11 Mo3 128.0(3) . . ?
C110 N12 C121 117.4(4) . . ?
C110 N12 Mo4 116.4(3) . . ?
C121 N12 Mo4 126.2(3) . . ?
C130 N13 C131 119.4(4) . . ?
C130 N13 Mo3 116.7(3) . . ?
C131 N13 Mo3 122.5(3) . . ?
C130 N14 C141 120.2(4) . . ?
C130 N14 Mo4 118.8(3) . . ?
C141 N14 Mo4 118.3(3) . . ?
C1 O1 Mo2 138.6(3) . . ?
C2 O2 Mo4 140.1(3) . . ?
C34 O3 C37 118.8(5) . . ?
C44 O4 C47 118.0(5) . . ?
C54 O5 C57 117.5(5) . . ?
C64 O6 C67 116.3(6) . . ?
C84 O8 C87 117.1(6) . . ?
C94 O9 C97 116.1(5) . . ?
C104 O10 C107 117.0(5) . . ?
C114 O11 C117 118.7(5) . . ?
C124 O12 C127 118.8(5) . . ?
C134 O13 C137 117.0(5) . . ?
C144 O14 C147 116.5(5) . . ?
C14 O15 C17 116.5(4) . . ?
C24 O16 C27 115.9(5) . . ?
O1 C1 N2 121.9(4) . . ?
O1 C1 C2 119.0(4) . . ?
N2 C1 C2 119.1(4) . . ?
O2 C2 N1 121.3(4) . . ?
O2 C2 C1 119.9(4) . . ?
N1 C2 C1 118.8(4) . . ?
C12 C11 C16 118.4(4) . . ?
C12 C11 N1 120.2(4) . . ?
C16 C11 N1 121.2(4) . . ?
C11 C12 C13 121.5(4) . . ?
C14 C13 C12 119.5(4) . . ?
O15 C14 C13 124.6(5) . . ?
O15 C14 C15 115.7(4) . . ?
C13 C14 C15 119.7(4) . . ?
C16 C15 C14 120.1(4) . . ?
C15 C16 C11 120.8(4) . . ?
C26 C21 C22 117.8(4) . . ?
C26 C21 N2 119.3(4) . . ?
C22 C21 N2 122.7(4) . . ?
C23 C22 C21 120.8(5) . . ?
C22 C23 C24 120.1(5) . . ?
O16 C24 C25 124.0(5) . . ?
O16 C24 C23 115.9(5) . . ?
C25 C24 C23 120.1(5) . . ?
C24 C25 C26 119.1(5) . . ?
C21 C26 C25 122.2(5) . . ?
N3 C30 N4 121.0(4) . . ?
C32 C31 C36 118.5(5) . . ?
C32 C31 N3 121.1(5) . . ?
C36 C31 N3 120.4(4) . . ?
C31 C32 C33 120.9(6) . . ?
C32 C33 C34 120.4(5) . . ?
C35 C34 O3 124.7(6) . . ?
C35 C34 C33 119.6(5) . . ?
O3 C34 C33 115.7(5) . . ?
C34 C35 C36 119.7(5) . . ?
C31 C36 C35 120.9(5) . . ?
C42 C41 C46 117.8(4) . . ?
C42 C41 N4 119.0(4) . . ?
C46 C41 N4 123.1(4) . . ?
C43 C42 C41 122.0(5) . . ?
C44 C43 C42 119.4(5) . . ?
C43 C44 C45 119.7(5) . . ?
C43 C44 O4 124.3(5) . . ?
C45 C44 O4 116.0(5) . . ?
C44 C45 C46 120.7(5) . . ?
C45 C46 C41 120.4(5) . . ?
N6 C50 N5 120.5(4) . . ?
C56 C51 C52 118.2(5) . . ?
C56 C51 N5 122.4(4) . . ?
C52 C51 N5 119.4(4) . . ?
C53 C52 C51 120.8(5) . . ?
C54 C53 C52 120.1(5) . . ?
O5 C54 C53 115.4(5) . . ?
O5 C54 C55 124.3(5) . . ?
C53 C54 C55 120.2(5) . . ?
C54 C55 C56 118.7(5) . . ?
C51 C56 C55 121.9(5) . . ?
C66 C61 C62 117.2(5) . . ?
C66 C61 N6 124.7(5) . . ?
C62 C61 N6 118.1(4) . . ?
C63 C62 C61 121.4(5) . . ?
C62 C63 C64 119.9(6) . . ?
C65 C64 O6 125.5(6) . . ?
C65 C64 C63 119.3(5) . . ?
O6 C64 C63 115.3(6) . . ?
C64 C65 C66 121.0(6) . . ?
C61 C66 C65 121.3(6) . . ?
N7 C70 N8 120.7(5) . . ?
C76 C71 C72 117.4(6) . . ?
C76 C71 N7 123.3(6) . . ?
C72 C71 N7 119.2(5) . . ?
C73 C72 C71 123.3(7) . . ?
C74 C73 C72 119.8(8) . . ?
C73 C74 C75 119.3(6) . . ?
C73 C74 O7 112.8(7) . . ?
C75 C74 O7 127.9(7) . . ?
C73 C74 O7B 156.0(10) . . ?
C75 C74 O7B 84.2(9) . . ?
O7 C74 O7B 43.8(7) . . ?
C74 C75 C76 121.3(7) . . ?
C74 C75 O7B 48.9(5) . . ?
C76 C75 O7B 169.9(8) . . ?
C71 C76 C75 118.8(7) . . ?
C86 C81 C82 119.0(5) . . ?
C86 C81 N8 120.3(5) . . ?
C82 C81 N8 120.6(5) . . ?
C81 C82 C83 121.0(5) . . ?
C84 C83 C82 119.5(6) . . ?
C83 C84 O8 124.4(6) . . ?
C83 C84 C85 120.3(6) . . ?
O8 C84 C85 115.3(6) . . ?
C86 C85 C84 119.6(6) . . ?
C81 C86 C85 120.5(6) . . ?
N10 C90 N9 120.6(4) . . ?
C92 C91 C96 118.7(4) . . ?
C92 C91 N9 119.2(4) . . ?
C96 C91 N9 122.1(4) . . ?
C91 C92 C93 121.5(5) . . ?
C94 C93 C92 119.4(5) . . ?
C93 C94 O9 124.2(5) . . ?
C93 C94 C95 120.4(5) . . ?
O9 C94 C95 115.3(5) . . ?
C96 C95 C94 119.7(5) . . ?
C95 C96 C91 120.3(5) . . ?
C102 C101 C106 118.0(4) . . ?
C102 C101 N10 123.8(4) . . ?
C106 C101 N10 118.1(4) . . ?
C101 C102 C103 121.3(5) . . ?
C104 C103 C102 120.1(5) . . ?
C103 C104 O10 125.5(5) . . ?
C103 C104 C105 119.5(5) . . ?
O10 C104 C105 115.0(5) . . ?
C104 C105 C106 120.4(5) . . ?
C105 C106 C101 120.6(5) . . ?
N11 C110 N12 120.9(4) . . ?
C116 C111 C112 119.0(4) . . ?
C116 C111 N11 121.9(4) . . ?
C112 C111 N11 119.1(4) . . ?
C113 C112 C111 120.0(5) . . ?
C114 C113 C112 119.9(5) . . ?
O11 C114 C115 124.8(5) . . ?
O11 C114 C113 115.0(5) . . ?
C115 C114 C113 120.2(5) . . ?
C114 C115 C116 119.3(5) . . ?
C111 C116 C115 121.5(5) . . ?
C122 C121 C126 118.5(4) . . ?
C122 C121 N12 119.6(4) . . ?
C126 C121 N12 121.9(4) . . ?
C123 C122 C121 121.0(5) . . ?
C124 C123 C122 119.8(5) . . ?
C123 C124 O12 124.1(5) . . ?
C123 C124 C125 120.1(5) . . ?
O12 C124 C125 115.8(5) . . ?
C126 C125 C124 120.2(5) . . ?
C125 C126 C121 120.5(5) . . ?
N14 C130 N13 119.5(4) . . ?
C136 C131 C132 117.8(5) . . ?
C136 C131 N13 123.6(4) . . ?
C132 C131 N13 118.3(4) . . ?
C133 C132 C131 120.8(5) . . ?
C132 C133 C134 120.5(5) . . ?
C135 C134 O13 125.3(5) . . ?
C135 C134 C133 119.0(5) . . ?
O13 C134 C133 115.7(5) . . ?
C134 C135 C136 120.5(5) . . ?
C135 C136 C131 121.5(5) . . ?
C142 C141 C146 118.6(4) . . ?
C142 C141 N14 121.9(4) . . ?
C146 C141 N14 118.9(4) . . ?
C143 C142 C141 121.0(5) . . ?
C142 C143 C144 119.6(5) . . ?
O14 C144 C145 124.2(5) . . ?
O14 C144 C143 115.8(5) . . ?
C145 C144 C143 120.1(5) . . ?
C144 C145 C146 119.9(5) . . ?
C145 C146 C141 120.8(5) . . ?
F1 P1 F6 84.5(11) . . ?
F1 P1 F3 87.1(9) . . ?
F6 P1 F3 95.4(9) . . ?
F1 P1 F5 91.5(9) . . ?
F6 P1 F5 86.2(9) . . ?
F3 P1 F5 177.8(8) . . ?
F1 P1 F4 98.7(12) . . ?
F6 P1 F4 175.8(9) . . ?
F3 P1 F4 87.5(8) . . ?
F5 P1 F4 91.1(8) . . ?
F1 P1 F2 172.8(10) . . ?
F6 P1 F2 89.6(8) . . ?
F3 P1 F2 89.3(8) . . ?
F5 P1 F2 92.3(7) . . ?
F4 P1 F2 87.3(8) . . ?
F1 P1 Cl2A 141.5(9) . . ?
F6 P1 Cl2A 123.2(8) . . ?
F3 P1 Cl2A 65.9(6) . . ?
F5 P1 Cl2A 114.5(7) . . ?
F4 P1 Cl2A 55.4(7) . . ?
F2 P1 Cl2A 40.7(4) . . ?
Cl2A F2 P1 73.7(6) . . ?
P1 F3 Cl2A 59.7(4) . . ?
Cl2A F4 P1 65.5(5) . . ?
F1B P1B F4B 175.9(11) . . ?
F1B P1B F2B 89.1(9) . . ?
F4B P1B F2B 91.9(11) . . ?
F1B P1B F5B 89.4(11) . . ?
F4B P1B F5B 86.6(8) . . ?
F2B P1B F5B 91.6(7) . . ?
F1B P1B F6B 100.7(11) . . ?
F4B P1B F6B 83.3(9) . . ?
F2B P1B F6B 91.2(9) . . ?
F5B P1B F6B 169.6(10) . . ?
F1B P1B F3B 88.5(10) . . ?
F4B P1B F3B 90.5(12) . . ?
F2B P1B F3B 177.5(10) . . ?
F5B P1B F3B 89.2(8) . . ?
F6B P1B F3B 88.5(10) . . ?
Cl5 C3S Cl6 112.4(6) . . ?
Cl1A C1SA Cl2A 112.8(14) . . ?
F2 Cl2A F4 110.3(9) . . ?
F2 Cl2A P1 65.6(5) . . ?
F4 Cl2A P1 59.1(5) . . ?
F2 Cl2A C1SA 119.4(10) . . ?
F4 Cl2A C1SA 125.1(10) . . ?
P1 Cl2A C1SA 165.3(9) . . ?
F2 Cl2A F3 97.3(8) . . ?
F4 Cl2A F3 82.8(7) . . ?
P1 Cl2A F3 54.4(4) . . ?
C1SA Cl2A F3 111.0(9) . . ?
Cl2B C1SB Cl1B 111.6(10) . . ?
Cl4A C2SA Cl3A 116.9(12) . . ?
Cl4B C2SB Cl3B 124.2(17) . . ?
C2SB Cl4B Cl4B 152.2(11) . 2_656 ?
Cl2 C1S Cl1 114.6(17) . . ?
C77 O7 C74 111.4(6) . . ?
C74 O7B C77B 106.4(13) . . ?
C74 O7B C75 46.8(6) . . ?
C77B O7B C75 153.2(13) . . ?
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
Mo1 Mo2 2.1116(7) . ?
Mo1 N1 2.147(4) . ?
Mo1 N7 2.154(4) . ?
Mo1 N5 2.168(4) . ?
Mo1 N3 2.179(4) . ?
Mo2 O1 2.054(3) . ?
Mo2 N6 2.103(4) . ?
Mo2 N8 2.106(4) . ?
Mo2 N4 2.133(4) . ?
Mo3 Mo4 2.1140(6) . ?
Mo3 N13 2.136(4) . ?
Mo3 N2 2.141(4) . ?
Mo3 N11 2.174(4) . ?
Mo3 N9 2.176(4) . ?
Mo4 O2 2.058(3) . ?
Mo4 N10 2.110(4) . ?
Mo4 N14 2.111(4) . ?
Mo4 N12 2.129(4) . ?
N1 C2 1.324(6) . ?
N1 C11 1.445(5) . ?
N2 C1 1.323(6) . ?
N2 C21 1.440(5) . ?
N3 C30 1.315(6) . ?
N3 C31 1.442(6) . ?
N4 C30 1.324(6) . ?
N4 C41 1.427(6) . ?
N5 C50 1.330(6) . ?
N5 C51 1.433(6) . ?
N6 C50 1.322(6) . ?
N6 C61 1.425(6) . ?
N7 C70 1.320(7) . ?
N7 C71 1.434(6) . ?
N8 C70 1.322(6) . ?
N8 C81 1.432(6) . ?
N9 C90 1.323(6) . ?
N9 C91 1.435(5) . ?
N10 C90 1.319(6) . ?
N10 C101 1.424(6) . ?
N11 C110 1.315(6) . ?
N11 C111 1.448(6) . ?
N12 C110 1.326(6) . ?
N12 C121 1.425(6) . ?
N13 C130 1.327(6) . ?
N13 C131 1.421(6) . ?
N14 C130 1.323(6) . ?
N14 C141 1.421(6) . ?
O1 C1 1.287(5) . ?
O2 C2 1.277(5) . ?
O3 C34 1.376(6) . ?
O3 C37 1.427(9) . ?
O4 C44 1.386(6) . ?
O4 C47 1.409(8) . ?
O5 C54 1.374(6) . ?
O5 C57 1.416(7) . ?
O6 C64 1.376(7) . ?
O6 C67 1.418(9) . ?
O8 C84 1.375(7) . ?
O8 C87 1.410(9) . ?
O9 C94 1.384(6) . ?
O9 C97 1.423(8) . ?
O10 C104 1.377(6) . ?
O10 C107 1.425(8) . ?
O11 C114 1.368(6) . ?
O11 C117 1.397(8) . ?
O12 C124 1.380(6) . ?
O12 C127 1.402(9) . ?
O13 C134 1.372(6) . ?
O13 C137 1.412(7) . ?
O14 C144 1.376(6) . ?
O14 C147 1.424(8) . ?
O15 C14 1.369(6) . ?
O15 C17 1.419(7) . ?
O16 C24 1.368(6) . ?
O16 C27 1.430(8) . ?
C1 C2 1.507(6) . ?
C11 C12 1.383(6) . ?
C11 C16 1.383(6) . ?
C12 C13 1.387(7) . ?
C13 C14 1.373(7) . ?
C14 C15 1.393(7) . ?
C15 C16 1.379(7) . ?
C21 C26 1.381(7) . ?
C21 C22 1.407(7) . ?
C22 C23 1.378(7) . ?
C23 C24 1.393(8) . ?
C24 C25 1.383(8) . ?
C25 C26 1.388(7) . ?
C31 C32 1.378(7) . ?
C31 C36 1.388(7) . ?
C32 C33 1.379(8) . ?
C33 C34 1.388(9) . ?
C34 C35 1.371(8) . ?
C35 C36 1.397(7) . ?
C41 C42 1.385(7) . ?
C41 C46 1.391(6) . ?
C42 C43 1.380(7) . ?
C43 C44 1.375(7) . ?
C44 C45 1.377(8) . ?
C45 C46 1.381(7) . ?
C51 C56 1.380(7) . ?
C51 C52 1.386(7) . ?
C52 C53 1.383(7) . ?
C53 C54 1.380(8) . ?
C54 C55 1.382(8) . ?
C55 C56 1.389(8) . ?
C61 C66 1.381(7) . ?
C61 C62 1.405(7) . ?
C62 C63 1.383(8) . ?
C63 C64 1.389(8) . ?
C64 C65 1.363(9) . ?
C65 C66 1.387(9) . ?
C71 C76 1.374(9) . ?
C71 C72 1.384(9) . ?
C72 C73 1.375(8) . ?
C73 C74 1.347(11) . ?
C74 C75 1.370(11) . ?
C74 O7 1.413(6) . ?
C74 O7B 1.416(9) . ?
C75 C76 1.430(9) . ?
C75 O7B 1.868(17) . ?
C81 C86 1.366(8) . ?
C81 C82 1.378(7) . ?
C82 C83 1.391(8) . ?
C83 C84 1.348(9) . ?
C84 C85 1.390(9) . ?
C85 C86 1.383(9) . ?
C91 C92 1.378(7) . ?
C91 C96 1.397(7) . ?
C92 C93 1.384(7) . ?
C93 C94 1.372(8) . ?
C94 C95 1.391(8) . ?
C95 C96 1.384(7) . ?
C101 C102 1.375(7) . ?
C101 C106 1.400(7) . ?
C102 C103 1.386(7) . ?
C103 C104 1.374(8) . ?
C104 C105 1.379(8) . ?
C105 C106 1.380(7) . ?
C111 C116 1.367(7) . ?
C111 C112 1.390(7) . ?
C112 C113 1.383(7) . ?
C113 C114 1.380(8) . ?
C114 C115 1.374(8) . ?
C115 C116 1.378(7) . ?
C121 C122 1.390(7) . ?
C121 C126 1.404(7) . ?
C122 C123 1.386(7) . ?
C123 C124 1.379(8) . ?
C124 C125 1.391(8) . ?
C125 C126 1.374(7) . ?
C131 C136 1.380(7) . ?
C131 C132 1.396(7) . ?
C132 C133 1.369(7) . ?
C133 C134 1.395(7) . ?
C134 C135 1.365(8) . ?
C135 C136 1.378(7) . ?
C141 C142 1.385(7) . ?
C141 C146 1.388(7) . ?
C142 C143 1.377(7) . ?
C143 C144 1.385(8) . ?
C144 C145 1.378(8) . ?
C145 C146 1.379(7) . ?
P1 F1 1.559(7) . ?
P1 F6 1.567(8) . ?
P1 F3 1.569(7) . ?
P1 F5 1.571(7) . ?
P1 F4 1.572(7) . ?
P1 F2 1.581(7) . ?
P1 Cl2A 1.666(7) . ?
F2 Cl2A 1.133(12) . ?
F3 Cl2A 1.762(14) . ?
F4 Cl2A 1.506(18) . ?
P1B F1B 1.558(8) . ?
P1B F4B 1.563(8) . ?
P1B F2B 1.564(7) . ?
P1B F5B 1.567(7) . ?
P1B F6B 1.574(7) . ?
P1B F3B 1.582(8) . ?
Cl5 C3S 1.740(8) . ?
C3S Cl6 1.740(8) . ?
Cl1A C1SA 1.71(2) . ?
C1SA Cl2A 1.71(2) . ?
Cl1B C1SB 1.783(18) . ?
C1SB Cl2B 1.72(2) . ?
Cl3A C2SA 1.679(19) . ?
C2SA Cl4A 1.579(19) . ?
Cl3B C2SB 1.67(2) . ?
C2SB Cl4B 1.55(3) . ?
Cl4B Cl4B 2.251(19) 2_656 ?
Cl1 C1S 1.75(3) . ?
C1S Cl2 1.56(3) . ?
O7 C77 1.410(8) . ?
O7B C77B 1.428(10) . ?
