#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:32:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179115 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/77/4307723.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_4307723
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, PF6, 4CH2Cl2'
_chemical_formula_sum            'C110 H112 Cl8 F6 Mo4 N14 O16 P'
_chemical_formula_weight         2698.47
_chemical_name_common            a-[Mo2(DAniF)3]2(p-anisyloxamidate)PF6
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.432(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2863(7)
_cell_length_b                   15.7924(8)
_cell_length_c                   52.946(3)
_cell_measurement_temperature    213(2)
_cell_volume                     11924.0(11)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            73542
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         0.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.9228
_exptl_absorpt_correction_T_min  0.8324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5484
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.163
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1472
_refine_ls_number_reflns         20971
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0465P)²+39.7359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                16327
_reflns_number_total             20971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0622252si20061122_012441_1.cif
_cod_data_source_block           xl1
_cod_original_cell_volume        11924.0(10)
_cod_database_code               4307723
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.24530(3) 0.43808(3) 0.056868(7) 0.02380(10) Uani 1 1 d . . .
Mo2 Mo 0.24087(3) 0.54595(3) 0.079699(8) 0.02501(11) Uani 1 1 d . . .
Mo3 Mo 0.18053(3) 0.27200(3) 0.185472(7) 0.02335(10) Uani 1 1 d . . .
Mo4 Mo 0.04169(3) 0.31022(3) 0.173811(8) 0.02382(10) Uani 1 1 d . . .
P1 P 0.95924(12) 0.92336(11) 0.21812(3) 0.0478(4) Uani 1 1 d . . .
F1 F 0.9767(3) 0.8645(3) 0.19478(9) 0.1019(17) Uani 1 1 d . . .
F2 F 0.9125(4) 0.8496(3) 0.23242(9) 0.1012(16) Uani 1 1 d . . .
F3 F 0.9420(3) 0.9864(3) 0.24065(8) 0.0836(13) Uani 1 1 d . . .
F4 F 1.0040(3) 1.0008(3) 0.20358(8) 0.0829(13) Uani 1 1 d . . .
F5 F 1.0597(3) 0.9021(3) 0.23076(9) 0.0834(13) Uani 1 1 d . . .
F6 F 0.8589(3) 0.9474(3) 0.20533(8) 0.0709(11) Uani 1 1 d . . .
O1 O 0.2005(2) 0.4801(2) 0.11223(6) 0.0272(7) Uani 1 1 d . . .
O2 O 0.0792(2) 0.3545(2) 0.13831(6) 0.0270(7) Uani 1 1 d . . .
O3 O 0.1409(3) 0.0129(3) 0.07715(9) 0.0646(13) Uani 1 1 d . . .
O4 O 0.6183(3) 0.3400(3) 0.14628(9) 0.0608(12) Uani 1 1 d . . .
O5 O -0.1038(4) 0.2073(3) -0.01468(9) 0.0766(15) Uani 1 1 d . . .
O6 O -0.0877(4) 0.8439(3) 0.10871(10) 0.0743(15) Uani 1 1 d . . .
O7 O 0.3489(4) 0.3669(4) -0.06897(10) 0.124(3) Uani 1 1 d . . .
O8 O 0.4064(4) 0.9606(3) 0.06601(10) 0.0805(16) Uani 1 1 d . . .
O9 O 0.6202(3) 0.1563(3) 0.03552(9) 0.0648(13) Uani 1 1 d . . .
O10 O 0.5463(3) 0.7365(3) 0.17120(7) 0.0507(10) Uani 1 1 d . . .
O11 O 0.5226(3) 0.4259(3) 0.27003(7) 0.0446(10) Uani 1 1 d . . .
O12 O -0.2044(3) 0.6859(3) 0.16426(8) 0.0551(11) Uani 1 1 d . . .
O13 O 0.3668(3) 0.0159(2) 0.28327(7) 0.0486(10) Uani 1 1 d . . .
O14 O -0.3998(3) 0.2397(3) 0.20975(10) 0.0656(13) Uani 1 1 d . . .
O15 O 0.4522(3) -0.0750(3) 0.15028(8) 0.0501(10) Uani 1 1 d . . .
O16 O -0.3576(3) 0.1241(3) 0.12172(9) 0.0591(12) Uani 1 1 d . . .
N1 N 0.2079(3) 0.3597(2) 0.08903(7) 0.0234(9) Uani 1 1 d . . .
N2 N 0.2292(3) 0.3198(2) 0.15021(7) 0.0253(9) Uani 1 1 d . . .
N3 N 0.0977(3) 0.4462(3) 0.04512(7) 0.0268(9) Uani 1 1 d . . .
N4 N 0.0962(3) 0.5664(2) 0.06952(7) 0.0268(9) Uani 1 1 d . . .
N5 N 0.2847(3) 0.5102(3) 0.02466(7) 0.0278(9) Uani 1 1 d . . .
N6 N 0.2897(3) 0.6261(3) 0.05095(8) 0.0292(9) Uani 1 1 d . . .
N7 N 0.3921(3) 0.4185(2) 0.06754(7) 0.0247(9) Uani 1 1 d . . .
N8 N 0.3831(3) 0.5327(2) 0.09403(7) 0.0263(9) Uani 1 1 d . . .
N9 N 0.2096(3) 0.3914(2) 0.20250(7) 0.0261(9) Uani 1 1 d . . .
N10 N 0.0638(3) 0.4355(3) 0.18742(7) 0.0286(9) Uani 1 1 d . . .
N11 N 0.1380(3) 0.2227(3) 0.22007(7) 0.0288(9) Uani 1 1 d . . .
N12 N -0.0108(3) 0.2662(3) 0.20738(7) 0.0271(9) Uani 1 1 d . . .
N13 N 0.1618(3) 0.1490(2) 0.16876(7) 0.0273(9) Uani 1 1 d . . .
N14 N 0.0102(3) 0.1907(3) 0.15720(7) 0.0289(9) Uani 1 1 d . . .
C1 C 0.1931(3) 0.3994(3) 0.11003(9) 0.0256(11) Uani 1 1 d . . .
C2 C 0.1672(3) 0.3540(3) 0.13412(9) 0.0251(10) Uani 1 1 d . . .
C11 C 0.1892(3) 0.2705(3) 0.08716(9) 0.0285(11) Uani 1 1 d . . .
C12 C 0.1003(4) 0.2385(3) 0.09025(9) 0.0350(12) Uani 1 1 d . . .
H12A H 0.0521 0.2752 0.0947 0.042 Uiso 1 1 calc R . .
C13 C 0.0815(4) 0.1524(4) 0.08686(10) 0.0403(13) Uani 1 1 d . . .
H13A H 0.0212 0.1312 0.0891 0.048 Uiso 1 1 calc R . .
C14 C 0.1518(4) 0.0987(3) 0.08018(11) 0.0431(14) Uani 1 1 d . . .
C15 C 0.2414(4) 0.1299(3) 0.07729(11) 0.0454(14) Uani 1 1 d . . .
H15A H 0.2897 0.0930 0.0731 0.055 Uiso 1 1 calc R . .
C16 C 0.2594(4) 0.2152(3) 0.08059(10) 0.0353(12) Uani 1 1 d . . .
H16A H 0.3200 0.2361 0.0784 0.042 Uiso 1 1 calc R . .
C17 C 0.0572(6) -0.0252(5) 0.08348(17) 0.082(2) Uani 1 1 d . . .
H17A H 0.0602 -0.0855 0.0802 0.124 Uiso 1 1 calc R . .
H17B H 0.0053 -0.0006 0.0734 0.124 Uiso 1 1 calc R . .
H17C H 0.0482 -0.0158 0.1013 0.124 Uiso 1 1 calc R . .
C21 C 0.3284(3) 0.3276(3) 0.14683(8) 0.0281(11) Uani 1 1 d . . .
C22 C 0.3832(4) 0.2552(4) 0.14587(10) 0.0388(13) Uani 1 1 d . . .
H22A H 0.3548 0.2015 0.1452 0.047 Uiso 1 1 calc R . .
C23 C 0.4798(4) 0.2624(4) 0.14595(11) 0.0479(15) Uani 1 1 d . . .
H23A H 0.5169 0.2134 0.1454 0.057 Uiso 1 1 calc R . .
C24 C 0.5222(3) 0.3416(4) 0.14688(10) 0.0399(14) Uani 1 1 d . . .
C25 C 0.4683(3) 0.4133(4) 0.14779(9) 0.0353(12) Uani 1 1 d . . .
H25A H 0.4968 0.4670 0.1484 0.042 Uiso 1 1 calc R . .
C26 C 0.3710(4) 0.4063(4) 0.14786(9) 0.0349(12) Uani 1 1 d . . .
H26A H 0.3340 0.4554 0.1486 0.042 Uiso 1 1 calc R . .
C27 C 0.6655(4) 0.4188(5) 0.14658(16) 0.072(2) Uani 1 1 d . . .
H27A H 0.7323 0.4093 0.1458 0.108 Uiso 1 1 calc R . .
H27B H 0.6538 0.4488 0.1621 0.108 Uiso 1 1 calc R . .
H27C H 0.6428 0.4522 0.1321 0.108 Uiso 1 1 calc R . .
C30 C 0.0515(3) 0.5104(3) 0.05456(9) 0.0313(12) Uani 1 1 d . . .
H30A H -0.0132 0.5162 0.0506 0.038 Uiso 1 1 calc R . .
C31 C 0.0461(3) 0.3861(3) 0.02974(9) 0.0296(11) Uani 1 1 d . . .
C32 C -0.0343(4) 0.4065(4) 0.01456(10) 0.0386(13) Uani 1 1 d . . .
H32A H -0.0567 0.4625 0.0142 0.046 Uiso 1 1 calc R . .
C33 C -0.0814(4) 0.3451(4) 0.00010(11) 0.0516(16) Uani 1 1 d . . .
H33A H -0.1353 0.3600 -0.0099 0.062 Uiso 1 1 calc R . .
C34 C -0.0505(4) 0.2625(4) 0.00016(11) 0.0486(15) Uani 1 1 d . . .
C35 C 0.0295(4) 0.2417(4) 0.01435(10) 0.0444(14) Uani 1 1 d . . .
H35A H 0.0525 0.1860 0.0143 0.053 Uiso 1 1 calc R . .
C36 C 0.0765(4) 0.3034(3) 0.02884(10) 0.0356(12) Uani 1 1 d . . .
H36A H 0.1314 0.2881 0.0384 0.043 Uiso 1 1 calc R . .
C37 C -0.0701(7) 0.1239(5) -0.01661(16) 0.096(3) Uani 1 1 d . . .
H37A H -0.1134 0.0912 -0.0275 0.144 Uiso 1 1 calc R . .
H37B H -0.0647 0.0983 0.0001 0.144 Uiso 1 1 calc R . .
H37C H -0.0091 0.1248 -0.0237 0.144 Uiso 1 1 calc R . .
C41 C 0.0455(3) 0.6349(3) 0.07968(10) 0.0316(12) Uani 1 1 d . . .
C42 C 0.0542(4) 0.6506(4) 0.10517(11) 0.0503(16) Uani 1 1 d . . .
H42A H 0.0902 0.6139 0.1158 0.060 Uiso 1 1 calc R . .
C43 C 0.0108(5) 0.7195(4) 0.11546(12) 0.0600(18) Uani 1 1 d . . .
H43A H 0.0177 0.7295 0.1330 0.072 Uiso 1 1 calc R . .
C44 C -0.0418(4) 0.7731(4) 0.10034(13) 0.0495(16) Uani 1 1 d . . .
C45 C -0.0514(4) 0.7590(4) 0.07463(12) 0.0479(15) Uani 1 1 d . . .
H45A H -0.0879 0.7959 0.0642 0.057 Uiso 1 1 calc R . .
C46 C -0.0071(4) 0.6905(3) 0.06418(11) 0.0394(13) Uani 1 1 d . . .
H46A H -0.0126 0.6816 0.0466 0.047 Uiso 1 1 calc R . .
C47 C -0.0779(7) 0.8614(5) 0.13514(16) 0.103(3) Uani 1 1 d . . .
H47A H -0.1131 0.9120 0.1388 0.155 Uiso 1 1 calc R . .
H47B H -0.0122 0.8701 0.1402 0.155 Uiso 1 1 calc R . .
H47C H -0.1017 0.8140 0.1445 0.155 Uiso 1 1 calc R . .
C50 C 0.3050(3) 0.5909(3) 0.02899(9) 0.0294(11) Uani 1 1 d . . .
H50A H 0.3307 0.6235 0.0163 0.035 Uiso 1 1 calc R . .
C51 C 0.2993(3) 0.4772(3) 0.00009(9) 0.0283(11) Uani 1 1 d . . .
C52 C 0.2363(4) 0.4186(4) -0.01034(10) 0.0401(13) Uani 1 1 d . . .
H52A H 0.1831 0.4041 -0.0017 0.048 Uiso 1 1 calc R . .
C53 C 0.2508(4) 0.3811(4) -0.03337(11) 0.0568(18) Uani 1 1 d . . .
H53A H 0.2070 0.3418 -0.0402 0.068 Uiso 1 1 calc R . .
C54 C 0.3290(5) 0.4007(5) -0.04646(12) 0.072(2) Uani 1 1 d . . .
C55 C 0.3908(5) 0.4608(4) -0.03631(12) 0.0582(18) Uani 1 1 d . . .
H55A H 0.4428 0.4768 -0.0453 0.070 Uiso 1 1 calc R . .
C56 C 0.3770(4) 0.4975(4) -0.01322(10) 0.0395(13) Uani 1 1 d . . .
H56A H 0.4209 0.5369 -0.0064 0.047 Uiso 1 1 calc R . .
C57 C 0.2838(8) 0.3076(8) -0.08051(17) 0.177(7) Uani 1 1 d . . .
H57A H 0.3064 0.2885 -0.0965 0.266 Uiso 1 1 calc R . .
H57B H 0.2232 0.3346 -0.0835 0.266 Uiso 1 1 calc R . .
H57C H 0.2778 0.2594 -0.0694 0.266 Uiso 1 1 calc R . .
C61 C 0.3226(4) 0.7106(3) 0.05512(9) 0.0316(12) Uani 1 1 d . . .
C62 C 0.2622(4) 0.7726(4) 0.06272(11) 0.0470(15) Uani 1 1 d . . .
H62A H 0.1997 0.7585 0.0655 0.056 Uiso 1 1 calc R . .
C63 C 0.2924(5) 0.8546(4) 0.06626(13) 0.0605(18) Uani 1 1 d . . .
H63A H 0.2502 0.8961 0.0713 0.073 Uiso 1 1 calc R . .
C64 C 0.3837(5) 0.8768(4) 0.06254(12) 0.0561(17) Uani 1 1 d . . .
C65 C 0.4452(5) 0.8161(4) 0.05575(12) 0.0592(18) Uani 1 1 d . . .
H65A H 0.5079 0.8304 0.0534 0.071 Uiso 1 1 calc R . .
C66 C 0.4145(4) 0.7322(4) 0.05234(12) 0.0488(15) Uani 1 1 d . . .
H66A H 0.4575 0.6902 0.0481 0.059 Uiso 1 1 calc R . .
C67 C 0.4949(8) 0.9888(6) 0.05980(19) 0.122(4) Uani 1 1 d . . .
H67A H 0.5010 1.0487 0.0636 0.183 Uiso 1 1 calc R . .
H67B H 0.5022 0.9796 0.0419 0.183 Uiso 1 1 calc R . .
H67C H 0.5430 0.9576 0.0696 0.183 Uiso 1 1 calc R . .
C70 C 0.4317(3) 0.4697(3) 0.08508(9) 0.0268(11) Uani 1 1 d . . .
H70A H 0.4942 0.4608 0.0911 0.032 Uiso 1 1 calc R . .
C71 C 0.4494(3) 0.3515(3) 0.05924(9) 0.0269(11) Uani 1 1 d . . .
C72 C 0.5018(4) 0.2992(3) 0.07612(10) 0.0385(13) Uani 1 1 d . . .
H72A H 0.4987 0.3078 0.0936 0.046 Uiso 1 1 calc R . .
C73 C 0.4534(4) 0.3343(3) 0.03391(10) 0.0384(13) Uani 1 1 d . . .
H73A H 0.4169 0.3667 0.0222 0.046 Uiso 1 1 calc R . .
C74 C 0.5624(4) 0.2211(4) 0.04204(12) 0.0447(14) Uani 1 1 d . . .
C75 C 0.5098(4) 0.2705(4) 0.02514(11) 0.0454(14) Uani 1 1 d . . .
H75A H 0.5121 0.2610 0.0077 0.054 Uiso 1 1 calc R . .
C76 C 0.5576(4) 0.2356(4) 0.06766(11) 0.0464(15) Uani 1 1 d . . .
H76A H 0.5928 0.2018 0.0794 0.056 Uiso 1 1 calc R . .
C77 C 0.6414(7) 0.1508(6) 0.00987(16) 0.118(4) Uani 1 1 d . . .
H77A H 0.6826 0.1029 0.0076 0.176 Uiso 1 1 calc R . .
H77B H 0.6724 0.2024 0.0050 0.176 Uiso 1 1 calc R . .
H77C H 0.5839 0.1433 -0.0006 0.176 Uiso 1 1 calc R . .
C81 C 0.4250(3) 0.5871(3) 0.11318(9) 0.0293(11) Uani 1 1 d . . .
C82 C 0.5209(4) 0.6061(3) 0.11485(10) 0.0346(12) Uani 1 1 d . . .
H82A H 0.5599 0.5859 0.1025 0.042 Uiso 1 1 calc R . .
C83 C 0.5582(4) 0.6550(3) 0.13483(10) 0.0378(13) Uani 1 1 d . . .
H83A H 0.6230 0.6659 0.1363 0.045 Uiso 1 1 calc R . .
C84 C 0.5016(4) 0.6877(3) 0.15253(10) 0.0377(13) Uani 1 1 d . . .
C85 C 0.4059(4) 0.6713(3) 0.15068(10) 0.0387(13) Uani 1 1 d . . .
H85A H 0.3667 0.6941 0.1626 0.046 Uiso 1 1 calc R . .
C86 C 0.3686(4) 0.6211(3) 0.13111(10) 0.0357(12) Uani 1 1 d . . .
H86A H 0.3039 0.6098 0.1299 0.043 Uiso 1 1 calc R . .
C87 C 0.4896(5) 0.7718(4) 0.18993(11) 0.0565(17) Uani 1 1 d . . .
H87A H 0.5288 0.8045 0.2019 0.085 Uiso 1 1 calc R . .
H87B H 0.4593 0.7266 0.1987 0.085 Uiso 1 1 calc R . .
H87C H 0.4423 0.8085 0.1818 0.085 Uiso 1 1 calc R . .
C90 C 0.1447(3) 0.4512(3) 0.19992(9) 0.0298(11) Uani 1 1 d . . .
H90A H 0.1563 0.5050 0.2070 0.036 Uiso 1 1 calc R . .
C91 C 0.2909(3) 0.4059(3) 0.21900(9) 0.0281(11) Uani 1 1 d . . .
C92 C 0.2855(4) 0.4441(3) 0.24263(10) 0.0375(13) Uani 1 1 d . . .
H92A H 0.2281 0.4662 0.2474 0.045 Uiso 1 1 calc R . .
C93 C 0.3638(4) 0.4498(4) 0.25904(10) 0.0401(13) Uani 1 1 d . . .
H93A H 0.3595 0.4765 0.2748 0.048 Uiso 1 1 calc R . .
C94 C 0.4491(4) 0.4164(3) 0.25250(10) 0.0348(12) Uani 1 1 d . . .
C95 C 0.4550(3) 0.3759(3) 0.22952(9) 0.0330(12) Uani 1 1 d . . .
H95A H 0.5118 0.3517 0.2251 0.040 Uiso 1 1 calc R . .
C96 C 0.3759(3) 0.3713(3) 0.21299(9) 0.0315(12) Uani 1 1 d . . .
H96A H 0.3802 0.3440 0.1973 0.038 Uiso 1 1 calc R . .
C97 C 0.6077(4) 0.3825(4) 0.26543(11) 0.0491(15) Uani 1 1 d . . .
H97A H 0.6544 0.3946 0.2790 0.074 Uiso 1 1 calc R . .
H97B H 0.6304 0.4014 0.2495 0.074 Uiso 1 1 calc R . .
H97C H 0.5960 0.3220 0.2647 0.074 Uiso 1 1 calc R . .
C101 C -0.0033(3) 0.5022(3) 0.18261(9) 0.0300(11) Uani 1 1 d . . .
C102 C -0.0496(4) 0.5073(4) 0.15896(11) 0.0469(15) Uani 1 1 d . . .
H10A H -0.0351 0.4683 0.1464 0.056 Uiso 1 1 calc R . .
C103 C -0.1160(4) 0.5681(4) 0.15357(12) 0.0538(17) Uani 1 1 d . . .
H10B H -0.1474 0.5696 0.1375 0.065 Uiso 1 1 calc R . .
C104 C -0.1373(4) 0.6274(3) 0.17163(11) 0.0390(13) Uani 1 1 d . . .
C105 C -0.0926(4) 0.6225(4) 0.19518(10) 0.0409(13) Uani 1 1 d . . .
H10C H -0.1071 0.6618 0.2077 0.049 Uiso 1 1 calc R . .
C106 C -0.0260(4) 0.5599(3) 0.20076(10) 0.0390(13) Uani 1 1 d . . .
H10D H 0.0038 0.5570 0.2171 0.047 Uiso 1 1 calc R . .
C107 C -0.2267(4) 0.7496(4) 0.18208(12) 0.0501(16) Uani 1 1 d . . .
H10E H -0.2753 0.7862 0.1746 0.075 Uiso 1 1 calc R . .
H10F H -0.1711 0.7828 0.1866 0.075 Uiso 1 1 calc R . .
H10G H -0.2487 0.7229 0.1971 0.075 Uiso 1 1 calc R . .
C110 C 0.0476(3) 0.2265(3) 0.22380(9) 0.0307(11) Uani 1 1 d . . .
H11A H 0.0244 0.2008 0.2382 0.037 Uiso 1 1 calc R . .
C111 C 0.1970(3) 0.1713(3) 0.23690(8) 0.0294(11) Uani 1 1 d . . .
C112 C 0.1722(4) 0.0879(3) 0.24183(10) 0.0345(12) Uani 1 1 d . . .
H11B H 0.1160 0.0654 0.2346 0.041 Uiso 1 1 calc R . .
C113 C 0.2303(4) 0.0385(4) 0.25737(10) 0.0396(13) Uani 1 1 d . . .
H11C H 0.2130 -0.0176 0.2608 0.048 Uiso 1 1 calc R . .
C114 C 0.3137(4) 0.0702(3) 0.26802(10) 0.0360(12) Uani 1 1 d . . .
C115 C 0.3397(4) 0.1519(4) 0.26265(10) 0.0415(14) Uani 1 1 d . . .
H11D H 0.3973 0.1734 0.2693 0.050 Uiso 1 1 calc R . .
C116 C 0.2800(4) 0.2027(3) 0.24720(10) 0.0367(13) Uani 1 1 d . . .
H11E H 0.2971 0.2589 0.2439 0.044 Uiso 1 1 calc R . .
C117 C 0.4503(5) 0.0485(4) 0.29521(12) 0.0585(18) Uani 1 1 d . . .
H11F H 0.4816 0.0043 0.3053 0.088 Uiso 1 1 calc R . .
H11G H 0.4354 0.0954 0.3061 0.088 Uiso 1 1 calc R . .
H11H H 0.4914 0.0679 0.2825 0.088 Uiso 1 1 calc R . .
C121 C -0.1100(3) 0.2576(3) 0.20971(9) 0.0301(11) Uani 1 1 d . . .
C122 C -0.1493(4) 0.1808(4) 0.21468(11) 0.0414(14) Uani 1 1 d . . .
H12B H -0.1106 0.1334 0.2178 0.050 Uiso 1 1 calc R . .
C123 C -0.2463(4) 0.1723(4) 0.21523(12) 0.0467(15) Uani 1 1 d . . .
H12C H -0.2729 0.1196 0.2190 0.056 Uiso 1 1 calc R . .
C124 C -0.3026(4) 0.2414(4) 0.21029(11) 0.0417(14) Uani 1 1 d . . .
C125 C -0.2633(4) 0.3192(4) 0.20575(11) 0.0416(14) Uani 1 1 d . . .
H12D H -0.3019 0.3668 0.2029 0.050 Uiso 1 1 calc R . .
C126 C -0.1667(4) 0.3273(3) 0.20534(10) 0.0371(13) Uani 1 1 d . . .
H12E H -0.1399 0.3802 0.2021 0.045 Uiso 1 1 calc R . .
C127 C -0.4440(5) 0.1616(5) 0.2139(2) 0.095(3) Uani 1 1 d . . .
H12F H -0.5115 0.1696 0.2132 0.142 Uiso 1 1 calc R . .
H12G H -0.4231 0.1400 0.2305 0.142 Uiso 1 1 calc R . .
H12H H -0.4280 0.1215 0.2010 0.142 Uiso 1 1 calc R . .
C130 C 0.0762(3) 0.1322(3) 0.15869(9) 0.0303(11) Uani 1 1 d . . .
H13B H 0.0626 0.0775 0.1525 0.036 Uiso 1 1 calc R . .
C131 C 0.2330(3) 0.0886(3) 0.16419(9) 0.0279(11) Uani 1 1 d . . .
C132 C 0.3043(3) 0.0715(3) 0.18259(9) 0.0329(12) Uani 1 1 d . . .
H13C H 0.3040 0.0971 0.1986 0.039 Uiso 1 1 calc R . .
C133 C 0.3757(4) 0.0163(4) 0.17712(10) 0.0378(13) Uani 1 1 d . . .
H13D H 0.4236 0.0049 0.1896 0.045 Uiso 1 1 calc R . .
C134 C 0.3784(4) -0.0223(3) 0.15390(10) 0.0361(13) Uani 1 1 d . . .
C135 C 0.3074(4) -0.0046(4) 0.13528(11) 0.0443(14) Uani 1 1 d . . .
H13E H 0.3078 -0.0302 0.1193 0.053 Uiso 1 1 calc R . .
C136 C 0.2368(4) 0.0510(4) 0.14069(10) 0.0388(13) Uani 1 1 d . . .
H13F H 0.1899 0.0636 0.1280 0.047 Uiso 1 1 calc R . .
C137 C 0.4515(5) -0.1199(4) 0.12690(13) 0.0599(18) Uani 1 1 d . . .
H13G H 0.5070 -0.1552 0.1267 0.090 Uiso 1 1 calc R . .
H13H H 0.4510 -0.0799 0.1130 0.090 Uiso 1 1 calc R . .
H13I H 0.3959 -0.1553 0.1251 0.090 Uiso 1 1 calc R . .
C141 C -0.0830(3) 0.1684(3) 0.14802(9) 0.0306(11) Uani 1 1 d . . .
C142 C -0.1264(4) 0.0957(3) 0.15539(10) 0.0375(13) Uani 1 1 d . . .
H14A H -0.0936 0.0575 0.1663 0.045 Uiso 1 1 calc R . .
C143 C -0.2183(4) 0.0781(4) 0.14692(11) 0.0410(13) Uani 1 1 d . . .
H14B H -0.2471 0.0277 0.1518 0.049 Uiso 1 1 calc R . .
C144 C -0.2668(4) 0.1349(4) 0.13139(11) 0.0415(14) Uani 1 1 d . . .
C145 C -0.2240(4) 0.2096(4) 0.12428(11) 0.0454(15) Uani 1 1 d . . .
H14C H -0.2573 0.2488 0.1138 0.054 Uiso 1 1 calc R . .
C146 C -0.1327(4) 0.2260(4) 0.13262(10) 0.0391(13) Uani 1 1 d . . .
H14D H -0.1038 0.2765 0.1278 0.047 Uiso 1 1 calc R . .
C147 C -0.4067(4) 0.0526(5) 0.13027(16) 0.075(2) Uani 1 1 d . . .
H14E H -0.4695 0.0517 0.1222 0.113 Uiso 1 1 calc R . .
H14F H -0.4104 0.0558 0.1485 0.113 Uiso 1 1 calc R . .
H14G H -0.3738 0.0013 0.1260 0.113 Uiso 1 1 calc R . .
Cl1 Cl 0.3341(8) 0.1584(8) -0.01758(18) 0.314(6) Uani 0.682(4) 1 d PD A 1
C1S C 0.3105(18) 0.1350(17) 0.0138(2) 0.317(17) Uani 0.682(4) 1 d PD A 1
H1SA H 0.2922 0.1866 0.0225 0.380 Uiso 0.682(4) 1 calc PR A 1
H1SB H 0.3665 0.1116 0.0228 0.380 Uiso 0.682(4) 1 calc PR A 1
Cl2 Cl 0.2189(5) 0.0610(4) 0.01307(13) 0.199(2) Uani 0.682(4) 1 d PD A 1
Cl1B Cl 0.3933(14) 0.0755(16) 0.0047(4) 0.314(6) Uani 0.318(4) 1 d PD A 2
C1SB C 0.288(2) 0.133(3) 0.0080(4) 0.317(17) Uani 0.318(4) 1 d PD A 2
H1SC H 0.2517 0.1082 0.0212 0.380 Uiso 0.318(4) 1 calc PR A 2
H1SD H 0.3021 0.1924 0.0126 0.380 Uiso 0.318(4) 1 calc PR A 2
Cl2B Cl 0.2244(11) 0.1283(9) -0.0217(3) 0.199(2) Uani 0.318(4) 1 d PD A 2
Cl3 Cl 0.1425(5) -0.0872(7) -0.04678(13) 0.255(5) Uani 0.759(5) 1 d PD B 1
C2S C 0.2329(10) -0.0649(9) -0.0670(3) 0.166(8) Uani 0.759(5) 1 d PD B 1
H2SA H 0.2935 -0.0680 -0.0574 0.200 Uiso 0.759(5) 1 calc PR B 1
H2SB H 0.2326 -0.1078 -0.0804 0.200 Uiso 0.759(5) 1 calc PR B 1
Cl4 Cl 0.2204(5) 0.0347(4) -0.08070(11) 0.212(3) Uani 0.759(5) 1 d PD B 1
Cl3B Cl 0.1563(19) -0.1340(17) -0.0581(5) 0.255(5) Uani 0.241(5) 1 d PD A 2
C2SB C 0.207(5) -0.049(2) -0.0746(5) 0.166(8) Uani 0.241(5) 1 d PD A 2
H2SC H 0.2656 -0.0670 -0.0815 0.200 Uiso 0.241(5) 1 calc PR B 2
H2SD H 0.1638 -0.0302 -0.0886 0.200 Uiso 0.241(5) 1 calc PR B 2
Cl4B Cl 0.2283(16) 0.0353(11) -0.0527(3) 0.212(3) Uani 0.241(5) 1 d PD A 2
Cl5 Cl 1.2028(2) 0.8140(3) 0.17510(9) 0.1479(16) Uani 0.814(4) 1 d PD C 1
C3S C 1.1565(11) 0.7518(8) 0.1994(3) 0.138(5) Uani 0.814(4) 1 d PD C 1
H3SA H 1.1385 0.7887 0.2132 0.166 Uiso 0.814(4) 1 calc PR C 1
H3SB H 1.1003 0.7220 0.1926 0.166 Uiso 0.814(4) 1 calc PR C 1
Cl6 Cl 1.2411(3) 0.6772(2) 0.21124(8) 0.1143(11) Uani 0.814(4) 1 d PD C 1
Cl5B Cl 1.1589(10) 0.6860(13) 0.1691(3) 0.1479(16) Uani 0.186(4) 1 d PD C 2
C3SB C 1.162(6) 0.759(2) 0.1947(5) 0.138(5) Uani 0.186(4) 1 d PD C 2
H3SC H 1.0990 0.7823 0.1969 0.166 Uiso 0.186(4) 1 calc PR C 2
H3SD H 1.2046 0.8061 0.1917 0.166 Uiso 0.186(4) 1 calc PR C 2
Cl6B Cl 1.2019(12) 0.6996(12) 0.2218(3) 0.1143(11) Uani 0.186(4) 1 d PD C 2
Cl7 Cl 0.8382(12) 0.4424(12) 0.0896(3) 0.252(6) Uani 0.739(5) 1 d PD D 1
C4S C 0.7755(10) 0.3963(7) 0.0629(2) 0.149(7) Uani 0.739(5) 1 d PD D 1
H4SA H 0.7084 0.3924 0.0656 0.179 Uiso 0.739(5) 1 calc PR D 1
H4SB H 0.7842 0.4292 0.0475 0.179 Uiso 0.739(5) 1 calc PR D 1
Cl8 Cl 0.8263(4) 0.2944(4) 0.06090(8) 0.1518(18) Uani 0.739(5) 1 d PD D 1
Cl7B Cl 0.879(3) 0.434(4) 0.0945(9) 0.252(6) Uani 0.261(5) 1 d PD D 2
C4SB C 0.8346(17) 0.392(4) 0.0650(7) 0.149(7) Uani 0.261(5) 1 d PD D 2
H4SC H 0.8372 0.4345 0.0515 0.179 Uiso 0.261(5) 1 calc PR D 2
H4SD H 0.8707 0.3423 0.0604 0.179 Uiso 0.261(5) 1 calc PR D 2
Cl8B Cl 0.7166(10) 0.3643(10) 0.0700(3) 0.1518(18) Uani 0.261(5) 1 d PD D 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 N5 92.59(11) . . ?
Mo2 Mo1 N7 91.59(10) . . ?
N5 Mo1 N7 89.24(14) . . ?
Mo2 Mo1 N3 93.16(11) . . ?
N5 Mo1 N3 92.15(14) . . ?
N7 Mo1 N3 174.98(15) . . ?
Mo2 Mo1 N1 89.63(10) . . ?
N5 Mo1 N1 177.55(15) . . ?
N7 Mo1 N1 89.65(14) . . ?
N3 Mo1 N1 88.76(14) . . ?
Mo1 Mo2 O1 95.09(9) . . ?
Mo1 Mo2 N4 92.29(11) . . ?
O1 Mo2 N4 88.47(13) . . ?
Mo1 Mo2 N6 92.76(11) . . ?
O1 Mo2 N6 171.37(14) . . ?
N4 Mo2 N6 94.80(15) . . ?
Mo1 Mo2 N8 93.70(11) . . ?
O1 Mo2 N8 87.85(13) . . ?
N4 Mo2 N8 173.22(14) . . ?
N6 Mo2 N8 88.08(15) . . ?
N11 Mo3 N9 91.03(15) . . ?
N11 Mo3 Mo4 92.55(11) . . ?
N9 Mo3 Mo4 91.52(10) . . ?
N11 Mo3 N13 89.36(16) . . ?
N9 Mo3 N13 175.79(15) . . ?
Mo4 Mo3 N13 92.65(10) . . ?
N11 Mo3 N2 177.77(15) . . ?
N9 Mo3 N2 89.54(15) . . ?
Mo4 Mo3 N2 89.58(10) . . ?
N13 Mo3 N2 89.91(15) . . ?
N12 Mo4 O2 173.68(13) . . ?
N12 Mo4 N14 88.75(16) . . ?
O2 Mo4 N14 89.11(14) . . ?
N12 Mo4 N10 94.32(16) . . ?
O2 Mo4 N10 87.30(14) . . ?
N14 Mo4 N10 174.02(15) . . ?
N12 Mo4 Mo3 91.98(11) . . ?
O2 Mo4 Mo3 94.04(8) . . ?
N14 Mo4 Mo3 92.21(11) . . ?
N10 Mo4 Mo3 92.81(10) . . ?
F2 P1 F1 91.8(3) . . ?
F2 P1 F5 92.3(3) . . ?
F1 P1 F5 91.4(3) . . ?
F2 P1 F3 90.8(3) . . ?
F1 P1 F3 177.2(3) . . ?
F5 P1 F3 89.6(2) . . ?
F2 P1 F6 89.1(2) . . ?
F1 P1 F6 89.3(2) . . ?
F5 P1 F6 178.4(2) . . ?
F3 P1 F6 89.7(2) . . ?
F2 P1 F4 178.1(3) . . ?
F1 P1 F4 89.3(3) . . ?
F5 P1 F4 89.3(2) . . ?
F3 P1 F4 88.1(3) . . ?
F6 P1 F4 89.3(2) . . ?
C1 O1 Mo2 116.0(3) . . ?
C2 O2 Mo4 117.0(3) . . ?
C14 O3 C17 119.3(5) . . ?
C24 O4 C27 117.4(5) . . ?
C34 O5 C37 117.1(6) . . ?
C44 O6 C47 116.8(6) . . ?
C54 O7 C57 118.0(5) . . ?
C64 O8 C67 119.1(7) . . ?
C74 O9 C77 117.1(5) . . ?
C84 O10 C87 117.3(5) . . ?
C94 O11 C97 117.3(4) . . ?
C104 O12 C107 117.8(4) . . ?
C114 O13 C117 117.2(4) . . ?
C124 O14 C127 118.1(5) . . ?
C134 O15 C137 117.3(5) . . ?
C144 O16 C147 117.0(5) . . ?
C1 N1 C11 119.4(4) . . ?
C1 N1 Mo1 116.7(3) . . ?
C11 N1 Mo1 123.5(3) . . ?
C2 N2 C21 121.0(4) . . ?
C2 N2 Mo3 117.8(3) . . ?
C21 N2 Mo3 120.3(3) . . ?
C30 N3 C31 118.2(4) . . ?
C30 N3 Mo1 115.9(3) . . ?
C31 N3 Mo1 125.8(3) . . ?
C30 N4 C41 119.6(4) . . ?
C30 N4 Mo2 118.4(3) . . ?
C41 N4 Mo2 121.9(3) . . ?
C50 N5 C51 117.8(4) . . ?
C50 N5 Mo1 115.9(3) . . ?
C51 N5 Mo1 126.0(3) . . ?
C50 N6 C61 117.4(4) . . ?
C50 N6 Mo2 117.3(3) . . ?
C61 N6 Mo2 124.3(3) . . ?
C70 N7 C71 116.0(4) . . ?
C70 N7 Mo1 117.5(3) . . ?
C71 N7 Mo1 126.4(3) . . ?
C70 N8 C81 120.1(4) . . ?
C70 N8 Mo2 117.2(3) . . ?
C81 N8 Mo2 122.7(3) . . ?
C90 N9 C91 119.2(4) . . ?
C90 N9 Mo3 118.1(3) . . ?
C91 N9 Mo3 122.2(3) . . ?
C90 N10 C101 120.4(4) . . ?
C90 N10 Mo4 116.9(3) . . ?
C101 N10 Mo4 122.7(3) . . ?
C110 N11 C111 118.3(4) . . ?
C110 N11 Mo3 116.6(3) . . ?
C111 N11 Mo3 123.8(3) . . ?
C110 N12 C121 119.0(4) . . ?
C110 N12 Mo4 118.1(3) . . ?
C121 N12 Mo4 120.7(3) . . ?
C130 N13 C131 116.5(4) . . ?
C130 N13 Mo3 115.7(3) . . ?
C131 N13 Mo3 127.1(3) . . ?
C130 N14 C141 119.7(4) . . ?
C130 N14 Mo4 117.7(3) . . ?
C141 N14 Mo4 121.9(3) . . ?
O1 C1 N1 122.5(4) . . ?
O1 C1 C2 114.4(4) . . ?
N1 C1 C2 123.0(4) . . ?
O2 C2 N2 121.3(4) . . ?
O2 C2 C1 115.3(4) . . ?
N2 C2 C1 123.4(4) . . ?
C12 C11 C16 118.8(5) . . ?
C12 C11 N1 121.2(4) . . ?
C16 C11 N1 119.9(4) . . ?
C11 C12 C13 120.7(5) . . ?
C14 C13 C12 119.8(5) . . ?
O3 C14 C13 124.0(5) . . ?
O3 C14 C15 115.9(5) . . ?
C13 C14 C15 120.0(5) . . ?
C16 C15 C14 119.9(5) . . ?
C15 C16 C11 120.8(5) . . ?
C26 C21 C22 119.6(5) . . ?
C26 C21 N2 120.3(4) . . ?
C22 C21 N2 119.6(4) . . ?
C23 C22 C21 119.8(5) . . ?
C22 C23 C24 120.5(5) . . ?
C25 C24 O4 125.3(5) . . ?
C25 C24 C23 120.0(5) . . ?
O4 C24 C23 114.7(5) . . ?
C24 C25 C26 119.7(5) . . ?
C21 C26 C25 120.5(5) . . ?
N3 C30 N4 120.2(4) . . ?
C36 C31 C32 116.6(5) . . ?
C36 C31 N3 119.8(4) . . ?
C32 C31 N3 123.5(5) . . ?
C33 C32 C31 120.7(5) . . ?
C34 C33 C32 121.2(5) . . ?
C35 C34 O5 125.3(6) . . ?
C35 C34 C33 119.0(5) . . ?
O5 C34 C33 115.7(6) . . ?
C34 C35 C36 119.7(6) . . ?
C31 C36 C35 122.8(5) . . ?
C42 C41 C46 118.7(5) . . ?
C42 C41 N4 119.4(5) . . ?
C46 C41 N4 121.7(5) . . ?
C41 C42 C43 121.0(6) . . ?
C44 C43 C42 120.2(6) . . ?
C43 C44 C45 120.0(5) . . ?
C43 C44 O6 124.8(6) . . ?
C45 C44 O6 115.2(6) . . ?
C44 C45 C46 120.0(6) . . ?
C45 C46 C41 120.1(5) . . ?
N6 C50 N5 120.8(4) . . ?
C52 C51 C56 118.2(5) . . ?
C52 C51 N5 118.7(4) . . ?
C56 C51 N5 122.9(5) . . ?
C53 C52 C51 120.7(5) . . ?
C52 C53 C54 120.9(6) . . ?
O7 C54 C55 116.8(5) . . ?
O7 C54 C53 124.9(6) . . ?
C55 C54 C53 118.3(6) . . ?
C56 C55 C54 120.8(5) . . ?
C55 C56 C51 121.0(5) . . ?
C66 C61 C62 118.3(5) . . ?
C66 C61 N6 121.5(5) . . ?
C62 C61 N6 120.1(5) . . ?
C63 C62 C61 120.7(6) . . ?
C62 C63 C64 121.0(6) . . ?
C65 C64 O8 124.2(6) . . ?
C65 C64 C63 119.3(6) . . ?
O8 C64 C63 116.5(7) . . ?
C64 C65 C66 119.8(6) . . ?
C61 C66 C65 120.9(6) . . ?
N8 C70 N7 119.9(4) . . ?
C73 C71 C72 117.1(5) . . ?
C73 C71 N7 120.4(4) . . ?
C72 C71 N7 122.5(4) . . ?
C76 C72 C71 121.4(5) . . ?
C71 C73 C75 122.0(5) . . ?
O9 C74 C75 124.9(5) . . ?
O9 C74 C76 115.9(5) . . ?
C75 C74 C76 119.2(5) . . ?
C74 C75 C73 120.0(5) . . ?
C72 C76 C74 120.3(5) . . ?
C86 C81 C82 118.6(5) . . ?
C86 C81 N8 118.7(4) . . ?
C82 C81 N8 122.6(4) . . ?
C83 C82 C81 119.7(5) . . ?
C84 C83 C82 120.9(5) . . ?
C83 C84 O10 115.7(5) . . ?
C83 C84 C85 119.9(5) . . ?
O10 C84 C85 124.5(5) . . ?
C86 C85 C84 119.5(5) . . ?
C85 C86 C81 121.3(5) . . ?
N10 C90 N9 120.3(5) . . ?
C96 C91 C92 118.2(5) . . ?
C96 C91 N9 119.2(4) . . ?
C92 C91 N9 122.0(4) . . ?
C93 C92 C91 120.5(5) . . ?
C92 C93 C94 120.6(5) . . ?
O11 C94 C95 124.3(5) . . ?
O11 C94 C93 116.1(5) . . ?
C95 C94 C93 119.7(5) . . ?
C94 C95 C96 119.3(5) . . ?
C91 C96 C95 121.7(5) . . ?
C106 C101 C102 118.3(5) . . ?
C106 C101 N10 123.0(4) . . ?
C102 C101 N10 118.8(5) . . ?
C103 C102 C101 121.2(5) . . ?
C102 C103 C104 120.6(5) . . ?
C105 C104 O12 125.3(5) . . ?
C105 C104 C103 118.7(5) . . ?
O12 C104 C103 116.0(5) . . ?
C104 C105 C106 120.6(5) . . ?
C101 C106 C105 120.6(5) . . ?
N11 C110 N12 120.4(4) . . ?
C116 C111 C112 119.5(5) . . ?
C116 C111 N11 120.2(5) . . ?
C112 C111 N11 120.3(4) . . ?
C113 C112 C111 119.9(5) . . ?
C112 C113 C114 120.9(5) . . ?
O13 C114 C115 124.0(5) . . ?
O13 C114 C113 116.5(5) . . ?
C115 C114 C113 119.5(5) . . ?
C114 C115 C116 119.8(5) . . ?
C111 C116 C115 120.5(5) . . ?
C122 C121 C126 119.7(5) . . ?
C122 C121 N12 121.2(5) . . ?
C126 C121 N12 118.9(5) . . ?
C121 C122 C123 120.7(5) . . ?
C124 C123 C122 119.4(5) . . ?
C123 C124 C125 120.1(5) . . ?
C123 C124 O14 124.3(5) . . ?
C125 C124 O14 115.6(5) . . ?
C124 C125 C126 120.1(5) . . ?
C121 C126 C125 120.0(5) . . ?
N14 C130 N13 121.4(5) . . ?
C136 C131 C132 118.6(5) . . ?
C136 C131 N13 120.5(4) . . ?
C132 C131 N13 120.7(4) . . ?
C133 C132 C131 119.5(5) . . ?
C134 C133 C132 121.7(5) . . ?
O15 C134 C133 117.2(5) . . ?
O15 C134 C135 123.8(5) . . ?
C133 C134 C135 118.9(5) . . ?
C136 C135 C134 119.3(5) . . ?
C135 C136 C131 121.9(5) . . ?
C142 C141 C146 119.5(5) . . ?
C142 C141 N14 122.3(5) . . ?
C146 C141 N14 118.1(4) . . ?
C141 C142 C143 120.6(5) . . ?
C144 C143 C142 119.7(5) . . ?
C143 C144 O16 124.9(5) . . ?
C143 C144 C145 120.0(5) . . ?
O16 C144 C145 115.1(5) . . ?
C146 C145 C144 119.7(5) . . ?
C145 C146 C141 120.5(5) . . ?
Cl1 C1S Cl2 107.8(8) . . ?
Cl2B C1SB Cl1B 106.3(11) . . ?
C1SB Cl2B Cl4B 131.1(13) . . ?
Cl4 C2S Cl3 112.0(8) . . ?
Cl4B C2SB Cl3B 107.7(12) . . ?
C2SB Cl4B Cl2B 166.3(19) . . ?
Cl6 C3S Cl5 110.3(7) . . ?
Cl5B C3SB Cl6B 105.2(11) . . ?
Cl8 C4S Cl7 103.3(9) . . ?
Cl8B C4SB Cl7B 104.6(12) . . ?
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 2.0920(6) . ?
Mo1 N5 2.153(4) . ?
Mo1 N7 2.161(4) . ?
Mo1 N3 2.166(4) . ?
Mo1 N1 2.197(4) . ?
Mo2 O1 2.121(3) . ?
Mo2 N4 2.129(4) . ?
Mo2 N6 2.129(4) . ?
Mo2 N8 2.136(4) . ?
Mo3 N11 2.112(4) . ?
Mo3 N9 2.121(4) . ?
Mo3 Mo4 2.1291(6) . ?
Mo3 N13 2.145(4) . ?
Mo3 N2 2.166(4) . ?
Mo4 N12 2.089(4) . ?
Mo4 O2 2.105(3) . ?
Mo4 N14 2.120(4) . ?
Mo4 N10 2.123(4) . ?
P1 F2 1.561(4) . ?
P1 F1 1.578(4) . ?
P1 F5 1.582(4) . ?
P1 F3 1.584(4) . ?
P1 F6 1.594(4) . ?
P1 F4 1.598(4) . ?
O1 C1 1.282(6) . ?
O2 C2 1.290(5) . ?
O3 C14 1.372(6) . ?
O3 C17 1.397(8) . ?
O4 C24 1.375(6) . ?
O4 C27 1.415(8) . ?
O5 C34 1.372(7) . ?
O5 C37 1.408(10) . ?
O6 C44 1.383(7) . ?
O6 C47 1.425(9) . ?
O7 C54 1.352(7) . ?
O7 C57 1.431(9) . ?
O8 C64 1.372(7) . ?
O8 C67 1.398(10) . ?
O9 C74 1.372(6) . ?
O9 C77 1.412(9) . ?
O10 C84 1.380(6) . ?
O10 C87 1.431(7) . ?
O11 C94 1.368(6) . ?
O11 C97 1.429(7) . ?
O12 C104 1.370(6) . ?
O12 C107 1.428(7) . ?
O13 C114 1.374(6) . ?
O13 C117 1.414(7) . ?
O14 C124 1.387(6) . ?
O14 C127 1.410(8) . ?
O15 C134 1.367(6) . ?
O15 C137 1.426(7) . ?
O16 C144 1.375(6) . ?
O16 C147 1.418(8) . ?
N1 C1 1.305(6) . ?
N1 C11 1.437(6) . ?
N2 C2 1.308(6) . ?
N2 C21 1.445(6) . ?
N3 C30 1.324(6) . ?
N3 C31 1.427(6) . ?
N4 C30 1.326(6) . ?
N4 C41 1.425(6) . ?
N5 C50 1.324(6) . ?
N5 C51 1.428(6) . ?
N6 C50 1.318(6) . ?
N6 C61 1.428(6) . ?
N7 C70 1.331(6) . ?
N7 C71 1.425(6) . ?
N8 C70 1.318(6) . ?
N8 C81 1.432(6) . ?
N9 C90 1.324(6) . ?
N9 C91 1.429(6) . ?
N10 C90 1.321(6) . ?
N10 C101 1.436(6) . ?
N11 C110 1.320(6) . ?
N11 C111 1.440(6) . ?
N12 C110 1.326(6) . ?
N12 C121 1.436(6) . ?
N13 C130 1.331(6) . ?
N13 C131 1.425(6) . ?
N14 C130 1.319(6) . ?
N14 C141 1.434(6) . ?
C1 C2 1.528(6) . ?
C11 C12 1.385(7) . ?
C11 C16 1.390(7) . ?
C12 C13 1.396(7) . ?
C13 C14 1.376(8) . ?
C14 C15 1.388(8) . ?
C15 C16 1.380(7) . ?
C21 C26 1.384(7) . ?
C21 C22 1.388(7) . ?
C22 C23 1.384(7) . ?
C23 C24 1.389(8) . ?
C24 C25 1.373(8) . ?
C25 C26 1.395(7) . ?
C31 C36 1.378(7) . ?
C31 C32 1.401(7) . ?
C32 C33 1.385(8) . ?
C33 C34 1.377(9) . ?
C34 C35 1.370(8) . ?
C35 C36 1.388(7) . ?
C41 C42 1.370(7) . ?
C41 C46 1.391(7) . ?
C42 C43 1.380(8) . ?
C43 C44 1.360(9) . ?
C44 C45 1.378(9) . ?
C45 C46 1.386(8) . ?
C51 C52 1.383(7) . ?
C51 C56 1.387(7) . ?
C52 C53 1.382(7) . ?
C53 C54 1.384(8) . ?
C54 C55 1.382(9) . ?
C55 C56 1.378(8) . ?
C61 C66 1.373(7) . ?
C61 C62 1.381(8) . ?
C62 C63 1.375(8) . ?
C63 C64 1.375(9) . ?
C64 C65 1.364(9) . ?
C65 C66 1.404(8) . ?
C71 C73 1.373(7) . ?
C71 C72 1.400(7) . ?
C72 C76 1.375(8) . ?
C73 C75 1.387(7) . ?
C74 C75 1.376(8) . ?
C74 C76 1.381(8) . ?
C81 C86 1.389(7) . ?
C81 C82 1.400(7) . ?
C82 C83 1.390(7) . ?
C83 C84 1.374(7) . ?
C84 C85 1.390(7) . ?
C85 C86 1.385(7) . ?
C91 C96 1.386(7) . ?
C91 C92 1.396(7) . ?
C92 C93 1.377(7) . ?
C93 C94 1.391(7) . ?
C94 C95 1.382(7) . ?
C95 C96 1.389(7) . ?
C101 C106 1.377(7) . ?
C101 C102 1.383(7) . ?
C102 C103 1.367(8) . ?
C103 C104 1.385(8) . ?
C104 C105 1.369(8) . ?
C105 C106 1.392(7) . ?
C111 C116 1.369(7) . ?
C111 C112 1.393(7) . ?
C112 C113 1.375(7) . ?
C113 C114 1.381(7) . ?
C114 C115 1.376(8) . ?
C115 C116 1.399(7) . ?
C121 C122 1.369(7) . ?
C121 C126 1.377(7) . ?
C122 C123 1.394(7) . ?
C123 C124 1.372(8) . ?
C124 C125 1.378(8) . ?
C125 C126 1.387(7) . ?
C131 C136 1.383(7) . ?
C131 C132 1.394(7) . ?
C132 C133 1.385(7) . ?
C133 C134 1.375(7) . ?
C134 C135 1.399(8) . ?
C135 C136 1.379(7) . ?
C141 C142 1.372(7) . ?
C141 C146 1.387(7) . ?
C142 C143 1.390(7) . ?
C143 C144 1.375(8) . ?
C144 C145 1.391(8) . ?
C145 C146 1.377(7) . ?
Cl1 C1S 1.752(10) . ?
C1S Cl2 1.753(10) . ?
Cl1B C1SB 1.779(10) . ?
C1SB Cl2B 1.771(10) . ?
Cl2B Cl4B 2.208(9) . ?
Cl3 C2S 1.762(9) . ?
C2S Cl4 1.736(9) . ?
Cl3B C2SB 1.781(10) . ?
C2SB Cl4B 1.776(10) . ?
Cl5 C3S 1.777(10) . ?
C3S Cl6 1.776(9) . ?
Cl5B C3SB 1.780(10) . ?
C3SB Cl6B 1.781(10) . ?
Cl7 C4S 1.784(9) . ?
C4S Cl8 1.769(9) . ?
Cl7B C4SB 1.782(10) . ?
C4SB Cl8B 1.779(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
N2 C2 C1 O1 -95.6(5) . . . . ?
N2 C2 C1 N1 83.3(6) . . . . ?
O2 C2 C1 O1 81.4(5) . . . . ?
O2 C2 C1 N1 -99.6(5) . . . . ?
