#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:30:38 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178902 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/31/4113165.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_4113165
loop_
_publ_author_name
'F. Albert Cotton'
'Chun Y. Liu'
'Carlos A. Murillo'
'Dino Villagrán'
'Xiaoping Wang'
_publ_section_title
;
 Strong Electronic Coupling between Dimolybdenum Units Linked by the
 N,N'-Dimethyloxamidate Anion in a Molecule Having a
 Heteronaphthalene-like Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14822
_journal_page_last               14831
_journal_paper_doi               10.1021/ja046775f
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         '[Mo2(C15H15N2O2)3]2(C4H6N2O2),4(ClCH2CH2Cl)'
_chemical_formula_sum            'C102 H112 Cl8 Mo4 N14 O14'
_chemical_formula_weight         2425.42
_chemical_name_common            '[Mo2(DAniF)3]2(C4H6N2O2),4(ClCH2CH2Cl)'
_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                 107.9570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.8915(15)
_cell_length_b                   13.9299(7)
_cell_length_c                   26.4715(13)
_cell_measurement_reflns_used    46342
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.525
_cell_measurement_theta_min      2.3235
_cell_volume                     10836.2(9)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55728
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.9114
_exptl_absorpt_correction_T_min  0.7521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       columnar
_exptl_crystal_F_000             4952
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.038
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1350
_refine_ls_number_reflns         19074
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0342P)²+27.5975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                15788
_reflns_number_total             19074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja046775fsi20040611_120956_1.cif
_cod_data_source_block           cmpd1
_cod_database_code               4113165
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 0.356598(11) 0.01880(2) 0.937939(13) 0.02638(8) Uani 1 1 d . A .
Mo2 Mo 0.345125(11) 0.16133(2) 0.912727(13) 0.02595(8) Uani 1 1 d . A .
Mo3 Mo 0.145450(11) 0.14185(2) 0.923812(14) 0.02928(9) Uani 1 1 d . C .
Mo4 Mo 0.145806(11) -0.00158(2) 0.900641(14) 0.02890(9) Uani 1 1 d . C .
N1 N 0.28297(10) 0.1876(2) 0.93229(12) 0.0271(7) Uani 1 1 d . . .
N2 N 0.21885(11) -0.0273(2) 0.92928(12) 0.0287(7) Uani 1 1 d . . .
N3 N 0.32319(11) -0.0391(2) 0.85980(13) 0.0313(7) Uani 1 1 d . . .
N4 N 0.30582(11) 0.1169(2) 0.83399(13) 0.0312(7) Uani 1 1 d . . .
N7 N 0.38943(10) 0.0596(2) 1.01820(12) 0.0281(7) Uani 1 1 d . . .
N8 N 0.38142(10) 0.2169(2) 0.99090(12) 0.0277(7) Uani 1 1 d . . .
N5 N 0.41835(11) 0.0138(2) 0.91943(13) 0.0314(7) Uani 1 1 d . . .
N6 N 0.40527(11) 0.1671(2) 0.88833(13) 0.0321(7) Uani 1 1 d . . .
N9 N 0.14345(11) 0.1962(2) 0.84697(13) 0.0328(7) Uani 1 1 d . . .
N10 N 0.14967(11) 0.0401(2) 0.82376(13) 0.0334(8) Uani 1 1 d . . .
N11 N 0.07342(11) 0.1477(2) 0.89808(14) 0.0371(8) Uani 1 1 d . . .
N12 N 0.07307(11) -0.0077(2) 0.86968(14) 0.0356(8) Uani 1 1 d . . .
N13 N 0.14827(11) 0.1032(2) 1.00261(13) 0.0332(8) Uani 1 1 d . . .
N14 N 0.14409(11) -0.0549(2) 0.97688(13) 0.0321(7) Uani 1 1 d . . .
O1 O 0.29573(8) -0.01024(18) 0.95574(10) 0.0297(6) Uani 1 1 d . . .
O2 O 0.21545(9) 0.17092(19) 0.94902(11) 0.0323(6) Uani 1 1 d . . .
O3 O 0.31107(16) -0.4285(3) 0.80433(17) 0.0778(12) Uani 1 1 d . . .
O4 O 0.22948(14) 0.3881(3) 0.67707(14) 0.0695(11) Uani 1 1 d . . .
O7 O 0.44819(12) -0.2074(2) 1.18367(12) 0.0500(8) Uani 1 1 d . . .
O8 O 0.39895(13) 0.6071(2) 1.04495(14) 0.0562(9) Uani 1 1 d . . .
O6 O 0.45861(15) 0.4928(3) 0.79797(17) 0.0725(12) Uani 1 1 d . A .
O9 O 0.12983(17) 0.5858(3) 0.79270(18) 0.0838(14) Uani 1 1 d . . .
O12 O -0.01926(15) -0.3472(3) 0.78944(19) 0.0878(14) Uani 1 1 d . C .
O13 O 0.16302(17) 0.3737(3) 1.16338(16) 0.0767(12) Uani 1 1 d . C .
O14 O 0.15203(13) -0.4427(2) 1.03482(15) 0.0659(11) Uani 1 1 d . C .
C1 C 0.25534(13) 0.0260(3) 0.94016(15) 0.0274(8) Uani 1 1 d . A .
C2 C 0.25038(12) 0.1345(3) 0.93923(15) 0.0281(8) Uani 1 1 d . A .
C3 C 0.27579(14) 0.2919(3) 0.93671(18) 0.0367(10) Uani 1 1 d . . .
H3A H 0.2479 0.3025 0.9454 0.055 Uiso 1 1 calc R . .
H3B H 0.2736 0.3228 0.9032 0.055 Uiso 1 1 calc R . .
H3C H 0.3012 0.3188 0.9644 0.055 Uiso 1 1 calc R . .
C4 C 0.22846(14) -0.1317(3) 0.93601(18) 0.0376(10) Uani 1 1 d . . .
H4A H 0.2611 -0.1419 0.9488 0.056 Uiso 1 1 calc R . .
H4B H 0.2158 -0.1639 0.9021 0.056 Uiso 1 1 calc R . .
H4C H 0.2147 -0.1575 0.9615 0.056 Uiso 1 1 calc R . .
C30 C 0.30367(14) 0.0246(3) 0.82269(16) 0.0347(9) Uani 1 1 d . . .
H30A H 0.2882 0.0038 0.7880 0.042 Uiso 1 1 calc R . .
C31 C 0.32150(14) -0.1381(3) 0.84553(16) 0.0359(9) Uani 1 1 d . . .
C32 C 0.32069(15) -0.2066(3) 0.88314(18) 0.0410(10) Uani 1 1 d . . .
H32A H 0.3223 -0.1868 0.9176 0.049 Uiso 1 1 calc R . .
C33 C 0.31753(16) -0.3040(3) 0.8711(2) 0.0483(12) Uani 1 1 d . . .
H33A H 0.3166 -0.3492 0.8971 0.058 Uiso 1 1 calc R . .
C34 C 0.31570(18) -0.3341(3) 0.8208(2) 0.0553(13) Uani 1 1 d . . .
C35 C 0.3188(2) -0.2669(4) 0.7838(2) 0.0604(15) Uani 1 1 d . . .
H35A H 0.3187 -0.2873 0.7500 0.072 Uiso 1 1 calc R . .
C36 C 0.32202(18) -0.1699(3) 0.79575(19) 0.0516(12) Uani 1 1 d . . .
H36A H 0.3246 -0.1253 0.7702 0.062 Uiso 1 1 calc R . .
C37 C 0.3010(2) -0.4964(4) 0.8387(3) 0.086(2) Uani 1 1 d . . .
H37A H 0.2986 -0.5597 0.8229 0.129 Uiso 1 1 calc R . .
H37B H 0.2725 -0.4797 0.8446 0.129 Uiso 1 1 calc R . .
H37C H 0.3252 -0.4964 0.8724 0.129 Uiso 1 1 calc R . .
C41 C 0.28391(14) 0.1823(3) 0.79256(16) 0.0347(9) Uani 1 1 d . . .
C42 C 0.29781(16) 0.1920(3) 0.74769(18) 0.0457(11) Uani 1 1 d . . .
H42A H 0.3207 0.1517 0.7431 0.055 Uiso 1 1 calc R . .
C43 C 0.27846(18) 0.2600(4) 0.70988(19) 0.0526(13) Uani 1 1 d . . .
H43A H 0.2880 0.2652 0.6795 0.063 Uiso 1 1 calc R . .
C44 C 0.24523(17) 0.3204(4) 0.71605(18) 0.0498(12) Uani 1 1 d . . .
C45 C 0.23010(16) 0.3107(3) 0.75966(19) 0.0471(11) Uani 1 1 d . . .
H45A H 0.2069 0.3507 0.7636 0.056 Uiso 1 1 calc R . .
C46 C 0.24942(14) 0.2412(3) 0.79781(17) 0.0393(10) Uani 1 1 d . . .
H46A H 0.2390 0.2343 0.8274 0.047 Uiso 1 1 calc R . .
C47 C 0.1977(3) 0.4542(5) 0.6842(3) 0.096(2) Uani 1 1 d . . .
H47A H 0.1889 0.4980 0.6542 0.144 Uiso 1 1 calc R . .
H47B H 0.2111 0.4903 0.7166 0.144 Uiso 1 1 calc R . .
H47C H 0.1710 0.4202 0.6867 0.144 Uiso 1 1 calc R . .
C50 C 0.42999(13) 0.0877(3) 0.89553(17) 0.0349(9) Uani 1 1 d . A .
H50A H 0.4556 0.0841 0.8836 0.042 Uiso 1 1 calc R . .
C51 C 0.4425(4) -0.0744(8) 0.9257(3) 0.0296(18) Uani 0.762(6) 1 d P A 1
C52 C 0.4377(2) -0.1347(5) 0.8825(3) 0.0448(17) Uani 0.762(6) 1 d P A 1
H52A H 0.4203 -0.1143 0.8484 0.054 Uiso 0.762(6) 1 calc PR A 1
C53 C 0.4583(2) -0.2249(5) 0.8886(3) 0.0474(16) Uani 0.762(6) 1 d P A 1
H53A H 0.4542 -0.2652 0.8590 0.057 Uiso 0.762(6) 1 calc PR A 1
C54 C 0.4848(2) -0.2549(5) 0.9381(3) 0.0453(18) Uani 0.762(6) 1 d P A 1
C55 C 0.4924(2) -0.1934(4) 0.9811(3) 0.0411(15) Uani 0.762(6) 1 d P A 1
H55A H 0.5120 -0.2120 1.0144 0.049 Uiso 0.762(6) 1 calc PR A 1
C56 C 0.4711(3) -0.1044(6) 0.9752(3) 0.0389(16) Uani 0.762(6) 1 d P A 1
H56A H 0.4761 -0.0638 1.0048 0.047 Uiso 0.762(6) 1 calc PR A 1
O5A O 0.50410(16) -0.3439(3) 0.9497(2) 0.0648(16) Uani 0.762(6) 1 d P A 1
C57A C 0.4948(9) -0.4096(14) 0.9105(9) 0.097(8) Uani 0.762(6) 1 d P A 1
H57A H 0.5109 -0.4687 0.9237 0.145 Uiso 0.762(6) 1 calc PR A 1
H57B H 0.5044 -0.3854 0.8813 0.145 Uiso 0.762(6) 1 calc PR A 1
H57C H 0.4623 -0.4219 0.8982 0.145 Uiso 0.762(6) 1 calc PR A 1
C51B C 0.4426(15) -0.077(3) 0.9092(13) 0.0296(18) Uani 0.238(6) 1 d P A 2
C52B C 0.4387(9) -0.1056(19) 0.8608(10) 0.0448(17) Uani 0.238(6) 1 d P A 2
H52B H 0.4233 -0.0688 0.8309 0.054 Uiso 0.238(6) 1 calc PR A 2
C53B C 0.4589(7) -0.1948(15) 0.8558(9) 0.0474(16) Uani 0.238(6) 1 d P A 2
H53B H 0.4576 -0.2190 0.8222 0.057 Uiso 0.238(6) 1 calc PR A 2
C54B C 0.4807(8) -0.2454(17) 0.9015(12) 0.0453(18) Uani 0.238(6) 1 d P A 2
C55B C 0.4834(8) -0.2142(18) 0.9501(13) 0.0411(15) Uani 0.238(6) 1 d P A 2
H55B H 0.4989 -0.2509 0.9801 0.049 Uiso 0.238(6) 1 calc PR A 2
C56B C 0.4627(11) -0.125(2) 0.9566(11) 0.0389(16) Uani 0.238(6) 1 d P A 2
H56B H 0.4628 -0.1015 0.9899 0.047 Uiso 0.238(6) 1 calc PR A 2
O5B O 0.5010(6) -0.3312(10) 0.8920(9) 0.075(6) Uani 0.238(6) 1 d P A 2
C57B C 0.492(2) -0.420(5) 0.9128(19) 0.053(12) Uiso 0.238(6) 1 d P A 2
H57D H 0.5081 -0.4708 0.9013 0.080 Uiso 0.238(6) 1 calc PR A 2
H57E H 0.4595 -0.4326 0.9001 0.080 Uiso 0.238(6) 1 calc PR A 2
H57F H 0.5019 -0.4168 0.9513 0.080 Uiso 0.238(6) 1 calc PR A 2
C61 C 0.41943(14) 0.2484(3) 0.86482(17) 0.0344(9) Uani 1 1 d . A .
C62 C 0.46489(16) 0.2709(3) 0.8717(2) 0.0503(12) Uani 1 1 d . . .
H62A H 0.4880 0.2302 0.8921 0.060 Uiso 1 1 calc R A .
C63 C 0.47644(18) 0.3522(4) 0.8488(2) 0.0608(15) Uani 1 1 d . A .
H63A H 0.5072 0.3659 0.8535 0.073 Uiso 1 1 calc R . .
C64 C 0.44318(19) 0.4138(3) 0.8190(2) 0.0532(13) Uani 1 1 d . . .
C65 C 0.39832(19) 0.3937(3) 0.81253(19) 0.0504(12) Uani 1 1 d . A .
H65A H 0.3754 0.4353 0.7926 0.060 Uiso 1 1 calc R . .
C66 C 0.38691(15) 0.3118(3) 0.83544(17) 0.0401(10) Uani 1 1 d . . .
H66A H 0.3561 0.2990 0.8309 0.048 Uiso 1 1 calc R A .
C67 C 0.4250(3) 0.5588(5) 0.7694(3) 0.093(2) Uani 1 1 d . . .
H67A H 0.4394 0.6110 0.7565 0.140 Uiso 1 1 calc R A .
H67B H 0.4089 0.5842 0.7927 0.140 Uiso 1 1 calc R . .
H67C H 0.4036 0.5263 0.7396 0.140 Uiso 1 1 calc R . .
C70 C 0.39580(13) 0.1527(3) 1.02910(15) 0.0296(8) Uani 1 1 d . . .
H70A H 0.4106 0.1728 1.0641 0.035 Uiso 1 1 calc R . .
C71 C 0.40494(13) -0.0076(3) 1.06028(15) 0.0290(8) Uani 1 1 d . . .
C72 C 0.37904(15) -0.0890(3) 1.06061(17) 0.0379(10) Uani 1 1 d . . .
H72A H 0.3518 -0.0982 1.0328 0.046 Uiso 1 1 calc R . .
C73 C 0.39211(15) -0.1572(3) 1.10064(17) 0.0397(10) Uani 1 1 d . . .
H73A H 0.3740 -0.2117 1.0997 0.048 Uiso 1 1 calc R . .
C74 C 0.43179(15) -0.1445(3) 1.14179(17) 0.0391(10) Uani 1 1 d . . .
C75 C 0.45836(15) -0.0639(3) 1.14229(17) 0.0395(10) Uani 1 1 d . . .
H75A H 0.4853 -0.0548 1.1705 0.047 Uiso 1 1 calc R . .
C76 C 0.44570(14) 0.0029(3) 1.10193(16) 0.0358(9) Uani 1 1 d . . .
H76A H 0.4646 0.0561 1.1024 0.043 Uiso 1 1 calc R . .
C77 C 0.4201(2) -0.2866(4) 1.1865(2) 0.0643(15) Uani 1 1 d . . .
H77A H 0.4352 -0.3252 1.2174 0.096 Uiso 1 1 calc R . .
H77B H 0.4146 -0.3255 1.1547 0.096 Uiso 1 1 calc R . .
H77C H 0.3913 -0.2634 1.1893 0.096 Uiso 1 1 calc R . .
C81 C 0.38621(13) 0.3154(3) 1.00545(16) 0.0304(9) Uani 1 1 d . . .
C82 C 0.39574(15) 0.3814(3) 0.97083(17) 0.0370(10) Uani 1 1 d . . .
H82A H 0.3995 0.3594 0.9389 0.044 Uiso 1 1 calc R . .
C83 C 0.39978(16) 0.4787(3) 0.98230(18) 0.0436(11) Uani 1 1 d . . .
H83A H 0.4060 0.5219 0.9581 0.052 Uiso 1 1 calc R . .
C84 C 0.39472(15) 0.5121(3) 1.02933(19) 0.0421(11) Uani 1 1 d . . .
C85 C 0.38485(16) 0.4476(3) 1.06375(19) 0.0450(11) Uani 1 1 d . . .
H85A H 0.3811 0.4696 1.0957 0.054 Uiso 1 1 calc R . .
C86 C 0.38049(15) 0.3510(3) 1.05175(18) 0.0402(10) Uani 1 1 d . . .
H86A H 0.3735 0.3084 1.0756 0.048 Uiso 1 1 calc R . .
C87 C 0.4179(2) 0.6707(3) 1.0148(2) 0.0649(16) Uani 1 1 d . . .
H87A H 0.4192 0.7353 1.0289 0.097 Uiso 1 1 calc R . .
H87B H 0.3990 0.6703 0.9780 0.097 Uiso 1 1 calc R . .
H87C H 0.4484 0.6497 1.0171 0.097 Uiso 1 1 calc R . .
C90 C 0.14648(14) 0.1321(3) 0.81136(17) 0.0351(9) Uani 1 1 d . . .
H90A H 0.1464 0.1521 0.7774 0.042 Uiso 1 1 calc R . .
C91 C 0.13883(14) 0.2952(3) 0.83274(17) 0.0361(9) Uani 1 1 d . . .
C92 C 0.15712(16) 0.3635(3) 0.87152(19) 0.0448(11) Uani 1 1 d . . .
H92A H 0.1714 0.3435 0.9066 0.054 Uiso 1 1 calc R . .
C93 C 0.15490(17) 0.4608(3) 0.8598(2) 0.0519(12) Uani 1 1 d . . .
H93A H 0.1681 0.5059 0.8865 0.062 Uiso 1 1 calc R . .
C94 C 0.1332(2) 0.4908(3) 0.8086(2) 0.0585(14) Uani 1 1 d . . .
C95 C 0.1128(2) 0.4247(4) 0.7702(2) 0.0621(15) Uani 1 1 d . . .
H95A H 0.0969 0.4457 0.7357 0.074 Uiso 1 1 calc R . .
C96 C 0.11529(18) 0.3266(4) 0.7817(2) 0.0523(12) Uani 1 1 d . . .
H96A H 0.1011 0.2820 0.7551 0.063 Uiso 1 1 calc R . .
C97 C 0.1559(3) 0.6536(4) 0.8295(3) 0.097(2) Uani 1 1 d . . .
H97A H 0.1506 0.7173 0.8140 0.145 Uiso 1 1 calc R . .
H97B H 0.1879 0.6378 0.8381 0.145 Uiso 1 1 calc R . .
H97C H 0.1470 0.6522 0.8615 0.145 Uiso 1 1 calc R . .
C101 C 0.15398(14) -0.0274(3) 0.78495(16) 0.0356(9) Uani 1 1 d . B .
C102 C 0.12037(17) -0.0370(4) 0.73648(19) 0.0513(12) Uani 1 1 d . . .
H10A H 0.0949 0.0039 0.7278 0.062 Uiso 1 1 calc R . .
C103 C 0.12421(19) -0.1066(4) 0.7010(2) 0.0602(14) Uani 1 1 d . B .
H10B H 0.1014 -0.1131 0.6682 0.072 Uiso 1 1 calc R . .
C104 C 0.1618(2) -0.1669(3) 0.7138(2) 0.0572(14) Uani 1 1 d . . .
C105 C 0.19550(19) -0.1567(3) 0.76105(19) 0.0525(13) Uani 1 1 d . B .
H10C H 0.2212 -0.1968 0.7695 0.063 Uiso 1 1 calc R . .
C106 C 0.19138(16) -0.0868(3) 0.79639(17) 0.0411(10) Uani 1 1 d . . .
H10D H 0.2146 -0.0796 0.8289 0.049 Uiso 1 1 calc R B .
O10A O 0.1530(7) -0.2377(8) 0.6738(4) 0.078(3) Uiso 0.52(3) 1 d P B 1
C107 C 0.1899(7) -0.2987(10) 0.6864(5) 0.068(5) Uiso 0.52(3) 1 d P B 1
H10E H 0.1851 -0.3483 0.6595 0.103 Uiso 0.52(3) 1 calc PR B 1
H10F H 0.1935 -0.3281 0.7207 0.103 Uiso 0.52(3) 1 calc PR B 1
H10G H 0.2171 -0.2626 0.6879 0.103 Uiso 0.52(3) 1 calc PR B 1
O10B O 0.1687(4) -0.2298(6) 0.6765(3) 0.039(3) Uiso 0.48(3) 1 d P B 2
C108 C 0.2121(8) -0.2881(10) 0.6900(6) 0.070(5) Uiso 0.48(3) 1 d P B 2
H10H H 0.2119 -0.3280 0.6599 0.105 Uiso 0.48(3) 1 calc PR B 2
H10I H 0.2142 -0.3285 0.7205 0.105 Uiso 0.48(3) 1 calc PR B 2
H10J H 0.2381 -0.2451 0.6982 0.105 Uiso 0.48(3) 1 calc PR B 2
C110 C 0.05076(14) 0.0709(3) 0.87493(19) 0.0428(11) Uani 1 1 d . C .
H11A H 0.0188 0.0722 0.8622 0.051 Uiso 1 1 calc R . .
C111 C 0.0483(3) 0.2322(6) 0.8900(3) 0.0355(18) Uani 0.636(3) 1 d P C 1
C112 C 0.0508(3) 0.2886(6) 0.9326(3) 0.0517(18) Uani 0.636(3) 1 d P C 1
H11B H 0.0691 0.2699 0.9666 0.062 Uiso 0.636(3) 1 calc PR C 1
C113 C 0.0260(3) 0.3747(6) 0.9260(4) 0.0584(19) Uani 0.636(3) 1 d P C 1
H11C H 0.0278 0.4118 0.9562 0.070 Uiso 0.636(3) 1 calc PR C 1
C114 C 0.0003(4) 0.4061(6) 0.8792(4) 0.058(2) Uani 0.636(3) 1 d P C 1
C115 C -0.0016(3) 0.3493(5) 0.8342(3) 0.055(2) Uani 0.636(3) 1 d P C 1
H11D H -0.0195 0.3693 0.8003 0.066 Uiso 0.636(3) 1 calc PR C 1
C116 C 0.0229(3) 0.2642(6) 0.8400(3) 0.0528(18) Uani 0.636(3) 1 d P C 1
H11E H 0.0223 0.2281 0.8098 0.063 Uiso 0.636(3) 1 calc PR C 1
O11A O -0.0263(2) 0.4862(4) 0.8676(3) 0.0713(19) Uani 0.636(3) 1 d P C 1
C117 C -0.0295(10) 0.5448(17) 0.9106(14) 0.122(14) Uani 0.636(3) 1 d P C 1
H11F H -0.0483 0.6004 0.8966 0.183 Uiso 0.636(3) 1 calc PR C 1
H11G H 0.0007 0.5658 0.9313 0.183 Uiso 0.636(3) 1 calc PR C 1
H11H H -0.0431 0.5081 0.9329 0.183 Uiso 0.636(3) 1 calc PR C 1
Cl3B Cl -0.01371(19) 0.2176(7) 1.0161(2) 0.260(4) Uani 0.636(3) 1 d PD C 1
C3SB C -0.0367(9) 0.1200(10) 0.9704(6) 0.228(7) Uiso 0.636(3) 1 d PD C 1
H3SC H -0.0123 0.0825 0.9634 0.273 Uiso 0.636(3) 1 calc PR C 1
H3SD H -0.0555 0.0773 0.9844 0.273 Uiso 0.636(3) 1 calc PR C 1
C4SB C -0.0649(8) 0.1708(9) 0.9212(5) 0.142(5) Uiso 0.636(3) 1 d PD C 1
H4SC H -0.0469 0.2191 0.9098 0.170 Uiso 0.636(3) 1 calc PR C 1
H4SD H -0.0913 0.2022 0.9272 0.170 Uiso 0.636(3) 1 calc PR C 1
Cl4B Cl -0.08270(9) 0.0760(2) 0.87235(14) 0.1643(13) Uani 0.636(3) 1 d PD C 1
C211 C 0.0507(4) 0.2385(7) 0.9111(4) 0.0355(18) Uani 0.364(3) 1 d PG C 2
C212 C 0.0470(4) 0.2542(6) 0.9615(3) 0.0517(18) Uani 0.364(3) 1 d PG C 2
H212 H 0.0604 0.2109 0.9891 0.062 Uiso 0.364(3) 1 calc PR C 2
C213 C 0.0236(3) 0.3340(7) 0.9710(3) 0.0584(19) Uani 0.364(3) 1 d PG C 2
H213 H 0.0212 0.3447 1.0050 0.070 Uiso 0.364(3) 1 calc PR C 2
C214 C 0.0039(4) 0.3981(6) 0.9301(4) 0.058(2) Uani 0.364(3) 1 d PG C 2
C215 C 0.0076(4) 0.3823(7) 0.8797(4) 0.055(2) Uani 0.364(3) 1 d PG C 2
H215 H -0.0058 0.4256 0.8521 0.066 Uiso 0.364(3) 1 calc PR C 2
C216 C 0.0309(4) 0.3025(8) 0.8702(3) 0.0528(18) Uani 0.364(3) 1 d PG C 2
H216 H 0.0334 0.2919 0.8361 0.063 Uiso 0.364(3) 1 calc PR C 2
O11B O -0.0200(5) 0.4748(9) 0.9444(5) 0.095(5) Uani 0.364(3) 1 d P C 2
C118 C -0.0280(15) 0.550(3) 0.909(2) 0.086(15) Uiso 0.364(3) 1 d P C 2
H11I H -0.0441 0.6004 0.9213 0.130 Uiso 0.364(3) 1 calc PR C 2
H11J H -0.0464 0.5278 0.8745 0.130 Uiso 0.364(3) 1 calc PR C 2
H11K H 0.0007 0.5744 0.9071 0.130 Uiso 0.364(3) 1 calc PR C 2
Cl3 Cl 0.0021(4) 0.0563(12) 0.9854(4) 0.260(4) Uani 0.364(3) 1 d PD . 2
C3S C -0.0472(10) 0.134(3) 0.9718(8) 0.228(7) Uiso 0.364(3) 1 d PD C 2
H3SA H -0.0734 0.0973 0.9750 0.273 Uiso 0.364(3) 1 calc PR C 2
H3SB H -0.0411 0.1866 0.9974 0.273 Uiso 0.364(3) 1 calc PR C 2
C4S C -0.0569(13) 0.1720(10) 0.9170(10) 0.142(5) Uiso 0.364(3) 1 d PD C 2
H4S1 H -0.0287 0.1930 0.9108 0.170 Uiso 0.364(3) 1 calc PR C 2
H4S2 H -0.0777 0.2269 0.9117 0.170 Uiso 0.364(3) 1 calc PR C 2
Cl4 Cl -0.08270(9) 0.0760(2) 0.87235(14) 0.1643(13) Uani 0.364(3) 1 d PD C 2
C121 C 0.04801(14) -0.0915(3) 0.84809(17) 0.0382(10) Uani 1 1 d . C .
C122 C 0.00761(16) -0.1176(4) 0.8567(2) 0.0540(13) Uani 1 1 d . . .
H12A H -0.0054 -0.0771 0.8765 0.065 Uiso 1 1 calc R C .
C123 C -0.01371(18) -0.2029(4) 0.8365(2) 0.0655(16) Uani 1 1 d . C .
H12B H -0.0414 -0.2192 0.8422 0.079 Uiso 1 1 calc R . .
C124 C 0.00509(18) -0.2648(4) 0.8079(2) 0.0580(14) Uani 1 1 d . . .
C125 C 0.04572(18) -0.2406(4) 0.8001(2) 0.0550(13) Uani 1 1 d . C .
H12C H 0.0593 -0.2822 0.7814 0.066 Uiso 1 1 calc R . .
C126 C 0.06636(16) -0.1546(3) 0.81972(19) 0.0468(11) Uani 1 1 d . . .
H12D H 0.0939 -0.1384 0.8136 0.056 Uiso 1 1 calc R C .
C127 C 0.0046(3) -0.4206(5) 0.7700(3) 0.105(3) Uani 1 1 d . . .
H12E H -0.0152 -0.4754 0.7579 0.158 Uiso 1 1 calc R C .
H12F H 0.0314 -0.4404 0.7983 0.158 Uiso 1 1 calc R . .
H12G H 0.0137 -0.3952 0.7406 0.158 Uiso 1 1 calc R . .
C130 C 0.14667(14) 0.0109(3) 1.01409(17) 0.0365(10) Uani 1 1 d . C .
H13A H 0.1474 -0.0079 1.0484 0.044 Uiso 1 1 calc R . .
C131 C 0.15138(15) 0.1726(3) 1.04355(17) 0.0382(10) Uani 1 1 d . C .
C132 C 0.18368(15) 0.2443(3) 1.05160(17) 0.0404(10) Uani 1 1 d . . .
H13B H 0.2029 0.2465 1.0301 0.049 Uiso 1 1 calc R C .
C133 C 0.18832(17) 0.3131(3) 1.09081(19) 0.0480(11) Uani 1 1 d . C .
H13C H 0.2104 0.3615 1.0955 0.058 Uiso 1 1 calc R . .
C134 C 0.1608(2) 0.3105(4) 1.1227(2) 0.0552(13) Uani 1 1 d . . .
C135 C 0.1280(2) 0.2406(4) 1.1142(2) 0.0707(17) Uani 1 1 d . C .
H13D H 0.1088 0.2391 1.1356 0.085 Uiso 1 1 calc R . .
C136 C 0.12270(19) 0.1723(4) 1.0747(2) 0.0596(14) Uani 1 1 d . . .
H13E H 0.0996 0.1258 1.0691 0.072 Uiso 1 1 calc R C .
C137 C 0.1972(2) 0.4461(4) 1.1730(2) 0.0730(18) Uani 1 1 d . . .
H13F H 0.1956 0.4863 1.2022 0.110 Uiso 1 1 calc R C .
H13G H 0.1923 0.4851 1.1413 0.110 Uiso 1 1 calc R . .
H13H H 0.2269 0.4161 1.1818 0.110 Uiso 1 1 calc R . .
C141 C 0.14570(14) -0.1529(3) 0.99218(16) 0.0352(9) Uani 1 1 d . C .
C142 C 0.11866(16) -0.2197(3) 0.95794(19) 0.0452(11) Uani 1 1 d . . .
H14A H 0.0991 -0.1986 0.9251 0.054 Uiso 1 1 calc R C .
C143 C 0.11951(16) -0.3166(3) 0.9704(2) 0.0506(12) Uani 1 1 d . C .
H14B H 0.1006 -0.3601 0.9464 0.061 Uiso 1 1 calc R . .
C144 C 0.14838(16) -0.3487(3) 1.01840(19) 0.0467(11) Uani 1 1 d . . .
C145 C 0.17598(17) -0.2828(4) 1.05300(19) 0.0515(12) Uani 1 1 d . C .
H14C H 0.1955 -0.3039 1.0859 0.062 Uiso 1 1 calc R . .
C146 C 0.17519(16) -0.1872(3) 1.03995(18) 0.0444(11) Uani 1 1 d . . .
H14D H 0.1948 -0.1442 1.0636 0.053 Uiso 1 1 calc R C .
C147 C 0.1206(2) -0.5086(4) 1.0025(3) 0.083(2) Uani 1 1 d . . .
H14E H 0.1266 -0.5724 1.0178 0.125 Uiso 1 1 calc R C .
H14F H 0.1238 -0.5093 0.9672 0.125 Uiso 1 1 calc R . .
H14G H 0.0899 -0.4894 1.0003 0.125 Uiso 1 1 calc R . .
Cl1 Cl 0.70972(6) 0.39372(14) 0.36312(8) 0.0925(5) Uani 1 1 d D . .
C1S C 0.6878(2) 0.5132(4) 0.3655(2) 0.0728(17) Uiso 1 1 d D . .
H1SA H 0.6890 0.5505 0.3346 0.087 Uiso 1 1 calc R . .
H1SB H 0.6561 0.5103 0.3656 0.087 Uiso 1 1 calc R . .
C2S C 0.7172(2) 0.5584(4) 0.4156(2) 0.0718(16) Uiso 1 1 d D . .
H2SA H 0.7487 0.5628 0.4150 0.086 Uiso 1 1 calc R . .
H2SB H 0.7167 0.5199 0.4464 0.086 Uiso 1 1 calc R . .
Cl2 Cl 0.69475(5) 0.67652(13) 0.41967(6) 0.0766(4) Uani 1 1 d D . .
Cl5B Cl 0.5445(3) 0.7036(7) 0.3099(4) 0.168(4) Uani 0.641(10) 1 d PD D 1
C5SB C 0.5807(5) 0.7802(8) 0.2835(7) 0.130(5) Uiso 0.641(10) 1 d PD D 1
H6SC H 0.6121 0.7823 0.3073 0.156 Uiso 0.641(10) 1 calc PR D 1
H6SD H 0.5805 0.7599 0.2480 0.156 Uiso 0.641(10) 1 calc PR D 1
C6SB C 0.5570(4) 0.8730(8) 0.2823(6) 0.129(5) Uiso 0.641(10) 1 d PD D 1
H5SC H 0.5554 0.8887 0.3178 0.155 Uiso 0.641(10) 1 calc PR D 1
H5SD H 0.5259 0.8690 0.2579 0.155 Uiso 0.641(10) 1 calc PR D 1
Cl6B Cl 0.5880(4) 0.9637(6) 0.2605(4) 0.147(4) Uani 0.641(10) 1 d PD D 1
Cl5 Cl 0.5662(4) 0.6833(8) 0.3130(4) 0.104(3) Uani 0.359(10) 1 d PD D 2
C5S C 0.5499(6) 0.7966(13) 0.2759(11) 0.130(5) Uiso 0.359(10) 1 d PD D 2
H5SA H 0.5364 0.7844 0.2378 0.156 Uiso 0.359(10) 1 calc PR D 2
H5SB H 0.5283 0.8328 0.2888 0.156 Uiso 0.359(10) 1 calc PR D 2
C6S C 0.5934(6) 0.8489(13) 0.2867(9) 0.129(5) Uiso 0.359(10) 1 d PD D 2
H6SA H 0.6163 0.8065 0.2798 0.155 Uiso 0.359(10) 1 calc PR D 2
H6SB H 0.6043 0.8677 0.3241 0.155 Uiso 0.359(10) 1 calc PR D 2
Cl6 Cl 0.5868(4) 0.9537(8) 0.2458(5) 0.083(2) Uani 0.359(10) 1 d PD D 2
Cl7 Cl 0.2974(4) 0.5967(10) 1.1354(3) 0.148(4) Uani 0.462(8) 1 d PD E 1
C7S C 0.2730(6) 0.5399(10) 1.0700(4) 0.099(3) Uiso 0.462(8) 1 d PD E 1
H7SA H 0.2887 0.4799 1.0674 0.119 Uiso 0.462(8) 1 calc PR E 1
H7SB H 0.2405 0.5268 1.0627 0.119 Uiso 0.462(8) 1 calc PR E 1
C8S C 0.2808(6) 0.6146(10) 1.0330(4) 0.098(3) Uiso 0.462(8) 1 d PD E 1
H8SA H 0.3133 0.6290 1.0413 0.118 Uiso 0.462(8) 1 calc PR E 1
H8SB H 0.2644 0.6739 1.0352 0.118 Uiso 0.462(8) 1 calc PR E 1
Cl8 Cl 0.2586(6) 0.5601(9) 0.9677(3) 0.135(4) Uani 0.462(8) 1 d PD E 1
Cl7B Cl 0.2987(4) 0.5571(13) 1.1331(3) 0.244(8) Uani 0.538(8) 1 d PD E 2
C7SB C 0.2917(5) 0.6189(9) 1.0702(4) 0.099(3) Uiso 0.538(8) 1 d PD E 2
H7SC H 0.2743 0.6784 1.0678 0.119 Uiso 0.538(8) 1 calc PR E 2
H7SD H 0.3212 0.6334 1.0653 0.119 Uiso 0.538(8) 1 calc PR E 2
C8SB C 0.2659(5) 0.5459(9) 1.0309(4) 0.098(3) Uiso 0.538(8) 1 d PD E 2
H8SC H 0.2369 0.5304 1.0368 0.118 Uiso 0.538(8) 1 calc PR E 2
H8SD H 0.2836 0.4868 1.0334 0.118 Uiso 0.538(8) 1 calc PR E 2
Cl8B Cl 0.2565(6) 0.6031(8) 0.9667(3) 0.135(4) Uani 0.538(8) 1 d PD 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'
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
Mo2 Mo1 N5 91.91(9) .
Mo2 Mo1 O1 100.26(7) .
N5 Mo1 O1 167.09(11) .
Mo2 Mo1 N7 92.69(9) .
N5 Mo1 N7 93.08(12) .
O1 Mo1 N7 90.66(11) .
Mo2 Mo1 N3 93.72(9) .
N5 Mo1 N3 87.98(13) .
O1 Mo1 N3 86.95(12) .
N7 Mo1 N3 173.47(12) .
Mo1 Mo2 N6 93.12(9) .
Mo1 Mo2 N4 91.45(9) .
N6 Mo2 N4 90.09(13) .
Mo1 Mo2 N1 99.17(8) .
N6 Mo2 N1 167.70(12) .
N4 Mo2 N1 90.17(12) .
Mo1 Mo2 N8 92.71(8) .
N6 Mo2 N8 91.88(12) .
N4 Mo2 N8 175.29(12) .
N1 Mo2 N8 86.99(12) .
Mo4 Mo3 O2 100.36(7) .
Mo4 Mo3 N11 92.42(10) .
O2 Mo3 N11 166.67(12) .
Mo4 Mo3 N13 92.48(9) .
O2 Mo3 N13 90.59(12) .
N11 Mo3 N13 92.66(13) .
Mo4 Mo3 N9 93.44(9) .
O2 Mo3 N9 87.66(12) .
N11 Mo3 N9 87.79(13) .
N13 Mo3 N9 174.04(13) .
Mo3 Mo4 N12 92.91(9) .
Mo3 Mo4 N10 91.50(9) .
N12 Mo4 N10 90.37(13) .
Mo3 Mo4 N14 92.88(9) .
N12 Mo4 N14 91.06(13) .
N10 Mo4 N14 175.31(13) .
Mo3 Mo4 N2 98.84(8) .
N12 Mo4 N2 168.11(12) .
N10 Mo4 N2 91.15(12) .
N14 Mo4 N2 86.54(12) .
C2 N1 C3 113.8(3) .
C2 N1 Mo2 135.7(3) .
C3 N1 Mo2 110.5(2) .
C1 N2 C4 113.8(3) .
C1 N2 Mo4 135.6(3) .
C4 N2 Mo4 110.5(2) .
C30 N3 C31 118.7(3) .
C30 N3 Mo1 115.7(3) .
C31 N3 Mo1 125.6(3) .
C30 N4 C41 118.0(3) .
C30 N4 Mo2 118.3(3) .
C41 N4 Mo2 123.6(3) .
C70 N7 C71 118.7(3) .
C70 N7 Mo1 118.0(3) .
C71 N7 Mo1 123.3(2) .
C70 N8 C81 117.7(3) .
C70 N8 Mo2 116.2(3) .
C81 N8 Mo2 125.7(2) .
C50 N5 C51 121.5(5) .
C50 N5 C51B 109.8(14) .
C50 N5 Mo1 119.1(3) .
C51 N5 Mo1 118.7(4) .
C51B N5 Mo1 126.3(16) .
C50 N6 C61 119.1(3) .
C50 N6 Mo2 116.1(3) .
C61 N6 Mo2 124.9(3) .
C90 N9 C91 119.2(3) .
C90 N9 Mo3 116.6(3) .
C91 N9 Mo3 124.2(3) .
C90 N10 C101 118.5(4) .
C90 N10 Mo4 118.4(3) .
C101 N10 Mo4 123.1(3) .
C110 N11 C111 115.1(4) .
C110 N11 C211 123.8(6) .
C110 N11 Mo3 118.2(3) .
C111 N11 Mo3 124.2(4) .
C211 N11 Mo3 117.8(5) .
C110 N12 C121 119.0(4) .
C110 N12 Mo4 116.4(3) .
C121 N12 Mo4 124.4(3) .
C130 N13 C131 118.6(4) .
C130 N13 Mo3 118.5(3) .
C131 N13 Mo3 122.9(3) .
C130 N14 C141 117.6(3) .
C130 N14 Mo4 116.1(3) .
C141 N14 Mo4 125.9(3) .
C1 O1 Mo1 133.9(2) .
C2 O2 Mo3 134.9(2) .
C34 O3 C37 117.1(5) .
C44 O4 C47 116.8(5) .
C74 O7 C77 117.2(4) .
C84 O8 C87 116.3(4) .
C64 O6 C67 116.3(5) .
C94 O9 C97 117.1(5) .
C124 O12 C127 115.7(5) .
C134 O13 C137 116.6(5) .
C144 O14 C147 116.9(4) .
O1 C1 N2 122.1(3) .
O1 C1 C2 118.5(3) .
N2 C1 C2 119.1(3) .
O2 C2 N1 122.3(4) .
O2 C2 C1 118.4(3) .
N1 C2 C1 119.1(3) .
N4 C30 N3 120.4(4) .
C32 C31 C36 117.9(4) .
C32 C31 N3 118.9(4) .
C36 C31 N3 123.2(4) .
C31 C32 C33 121.5(4) .
C34 C33 C32 119.8(5) .
O3 C34 C33 124.4(5) .
O3 C34 C35 116.4(5) .
C33 C34 C35 119.1(4) .
C34 C35 C36 121.1(5) .
C35 C36 C31 120.3(5) .
C46 C41 C42 118.5(4) .
C46 C41 N4 119.9(4) .
C42 C41 N4 121.5(4) .
C43 C42 C41 120.8(5) .
C42 C43 C44 120.5(5) .
O4 C44 C43 115.8(5) .
O4 C44 C45 124.4(5) .
C43 C44 C45 119.8(4) .
C44 C45 C46 119.7(5) .
C41 C46 C45 120.6(4) .
N5 C50 N6 119.5(4) .
C52 C51 C56 117.8(9) .
C52 C51 N5 120.6(8) .
C56 C51 N5 121.6(6) .
C51 C52 C53 121.4(7) .
C54 C53 C52 119.9(6) .
O5A C54 C53 125.3(7) .
O5A C54 C55 115.0(6) .
C53 C54 C55 119.7(7) .
C54 C55 C56 120.4(7) .
C55 C56 C51 120.7(7) .
C57A O5A C54 117.8(10) .
C52B C51B C56B 128(4) .
C52B C51B N5 121(3) .
C56B C51B N5 110(2) .
C51B C52B C53B 117(3) .
C54B C53B C52B 118(2) .
C55B C54B C53B 123(2) .
C55B C54B O5B 123(3) .
C53B C54B O5B 114(2) .
C54B C55B C56B 120(3) .
C51B C56B C55B 114(3) .
C54B O5B C57B 121(3) .
C66 C61 C62 117.2(4) .
C66 C61 N6 119.1(4) .
C62 C61 N6 123.6(4) .
C63 C62 C61 120.8(5) .
C62 C63 C64 120.7(5) .
C65 C64 O6 124.9(5) .
C65 C64 C63 119.3(4) .
O6 C64 C63 115.8(5) .
C64 C65 C66 119.7(5) .
C61 C66 C65 122.2(4) .
N8 C70 N7 120.1(4) .
C72 C71 C76 117.4(4) .
C72 C71 N7 119.1(3) .
C76 C71 N7 123.5(4) .
C73 C72 C71 122.1(4) .
C74 C73 C72 119.7(4) .
C73 C74 O7 124.8(4) .
C73 C74 C75 119.4(4) .
O7 C74 C75 115.8(4) .
C76 C75 C74 120.9(4) .
C75 C76 C71 120.6(4) .
C86 C81 C82 117.2(4) .
C86 C81 N8 123.7(4) .
C82 C81 N8 119.0(4) .
C83 C82 C81 121.6(4) .
C84 C83 C82 119.9(4) .
C85 C84 O8 116.5(4) .
C85 C84 C83 119.0(4) .
O8 C84 C83 124.5(4) .
C86 C85 C84 120.6(4) .
C85 C86 C81 121.6(4) .
N10 C90 N9 119.6(4) .
C92 C91 C96 118.3(4) .
C92 C91 N9 119.0(4) .
C96 C91 N9 122.7(4) .
C91 C92 C93 121.6(5) .
C94 C93 C92 119.4(5) .
C95 C94 C93 119.9(5) .
C95 C94 O9 116.2(5) .
C93 C94 O9 123.9(5) .
C94 C95 C96 120.8(5) .
C91 C96 C95 119.8(5) .
C106 C101 C102 118.9(4) .
C106 C101 N10 119.7(4) .
C102 C101 N10 121.3(4) .
C103 C102 C101 120.1(5) .
C102 C103 C104 120.0(5) .
C105 C104 O10B 118.4(7) .
C105 C104 C103 120.3(5) .
O10B C104 C103 120.8(6) .
C105 C104 O10A 132.5(8) .
C103 C104 O10A 106.7(8) .
C104 C105 C106 119.3(5) .
C101 C106 C105 121.4(5) .
C107 O10A C104 107.3(10) .
C104 O10B C108 119.5(8) .
N11 C110 N12 120.0(4) .
C112 C111 C116 118.5(7) .
C112 C111 N11 118.5(6) .
C116 C111 N11 122.9(6) .
C111 C112 C113 120.1(8) .
C114 C113 C112 123.0(8) .
C113 C114 O11A 128.7(8) .
C113 C114 C115 117.5(8) .
O11A C114 C115 113.8(8) .
C116 C115 C114 120.3(8) .
C111 C116 C115 120.5(8) .
C114 O11A C117 118.4(12) .
C4SB C3SB Cl3B 103.2(7) .
C3SB C4SB Cl4B 104.1(7) .
C212 C211 C216 120.0 .
C212 C211 N11 121.5(6) .
C216 C211 N11 118.4(6) .
C213 C212 C211 120.0 .
C212 C213 C214 120.0 .
C215 C214 C213 120.0 .
C215 C214 O11B 125.4(8) .
C213 C214 O11B 114.6(8) .
C216 C215 C214 120.0 .
C215 C216 C211 120.0 .
C118 O11B C214 113(2) .
Cl3 Cl3 C3S 116.4(17) 3_557
C4S C3S Cl3 108.2(11) .
C122 C121 C126 117.5(4) .
C122 C121 N12 123.8(4) .
C126 C121 N12 118.5(4) .
C123 C122 C121 120.5(5) .
C122 C123 C124 121.0(5) .
C125 C124 O12 125.0(5) .
C125 C124 C123 119.0(5) .
O12 C124 C123 115.9(5) .
C124 C125 C126 119.5(5) .
C125 C126 C121 122.4(5) .
N13 C130 N14 119.8(4) .
C132 C131 C136 118.3(4) .
C132 C131 N13 118.8(4) .
C136 C131 N13 122.9(4) .
C131 C132 C133 121.2(4) .
C134 C133 C132 120.1(5) .
C135 C134 C133 118.9(5) .
C135 C134 O13 116.1(5) .
C133 C134 O13 125.0(5) .
C134 C135 C136 121.5(5) .
C131 C136 C135 119.9(5) .
C142 C141 C146 117.2(4) .
C142 C141 N14 119.9(4) .
C146 C141 N14 122.9(4) .
C141 C142 C143 122.3(4) .
C144 C143 C142 119.6(4) .
O14 C144 C143 124.5(4) .
O14 C144 C145 116.6(4) .
C143 C144 C145 118.9(4) .
C146 C145 C144 121.0(4) .
C145 C146 C141 121.1(4) .
C2S C1S Cl1 106.8(4) .
C1S C2S Cl2 107.4(4) .
C6SB C5SB Cl5B 99.3(7) .
C5SB C6SB Cl6B 108.3(7) .
C6S C5S Cl5 103.7(8) .
C5S C6S Cl6 111.0(9) .
C8S C7S Cl7 102.4(7) .
C7S C8S Cl8 104.0(8) .
C8SB C7SB Cl7B 101.6(7) .
C7SB C8SB Cl8B 104.4(7) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Mo2 2.0898(5) .
Mo1 N5 2.112(3) .
Mo1 O1 2.114(3) .
Mo1 N7 2.130(3) .
Mo1 N3 2.163(3) .
Mo2 N6 2.148(3) .
Mo2 N4 2.154(3) .
Mo2 N1 2.168(3) .
Mo2 N8 2.170(3) .
Mo3 Mo4 2.0910(5) .
Mo3 O2 2.096(3) .
Mo3 N11 2.118(3) .
Mo3 N13 2.130(3) .
Mo3 N9 2.153(3) .
Mo4 N12 2.143(3) .
Mo4 N10 2.155(3) .
Mo4 N14 2.166(3) .
Mo4 N2 2.177(3) .
N1 C2 1.307(5) .
N1 C3 1.480(5) .
N2 C1 1.306(5) .
N2 C4 1.484(5) .
N3 C30 1.323(5) .
N3 C31 1.426(5) .
N4 C30 1.317(5) .
N4 C41 1.426(5) .
N7 C70 1.330(5) .
N7 C71 1.420(5) .
N8 C70 1.320(5) .
N8 C81 1.421(5) .
N5 C50 1.315(5) .
N5 C51 1.420(12) .
N5 C51B 1.53(4) .
N6 C50 1.324(5) .
N6 C61 1.424(5) .
N9 C90 1.322(5) .
N9 C91 1.425(5) .
N10 C90 1.319(5) .
N10 C101 1.429(5) .
N11 C110 1.320(5) .
N11 C111 1.390(8) .
N11 C211 1.537(7) .
N12 C110 1.325(6) .
N12 C121 1.419(5) .
N13 C130 1.325(5) .
N13 C131 1.433(5) .
N14 C130 1.330(5) .
N14 C141 1.420(5) .
O1 C1 1.290(4) .
O2 C2 1.289(4) .
O3 C34 1.379(6) .
O3 C37 1.412(8) .
O4 C44 1.371(5) .
O4 C47 1.401(8) .
O7 C74 1.380(5) .
O7 C77 1.420(6) .
O8 C84 1.380(5) .
O8 C87 1.434(6) .
O6 C64 1.382(6) .
O6 C67 1.419(8) .
O9 C94 1.384(6) .
O9 C97 1.416(8) .
O12 C124 1.377(6) .
O12 C127 1.446(8) .
O13 C134 1.377(6) .
O13 C137 1.425(7) .
O14 C144 1.373(5) .
O14 C147 1.416(7) .
C1 C2 1.518(5) .
C31 C32 1.385(6) .
C31 C36 1.395(6) .
C32 C33 1.390(6) .
C33 C34 1.379(7) .
C34 C35 1.379(8) .
C35 C36 1.384(7) .
C41 C46 1.386(6) .
C41 C42 1.389(6) .
C42 C43 1.373(6) .
C43 C44 1.376(7) .
C44 C45 1.379(7) .
C45 C46 1.393(6) .
C51 C52 1.389(11) .
C51 C56 1.402(13) .
C52 C53 1.396(10) .
C53 C54 1.378(10) .
C54 O5A 1.370(8) .
C54 C55 1.386(10) .
C55 C56 1.389(10) .
O5A C57A 1.35(2) .
C51B C52B 1.31(4) .
C51B C56B 1.39(5) .
C52B C53B 1.41(3) .
C53B C54B 1.38(4) .
C54B C55B 1.34(4) .
C54B O5B 1.41(3) .
C55B C56B 1.43(4) .
O5B C57B 1.41(6) .
C61 C66 1.383(6) .
C61 C62 1.395(6) .
C62 C63 1.383(7) .
C63 C64 1.383(8) .
C64 C65 1.372(7) .
C65 C66 1.388(6) .
C71 C72 1.390(6) .
C71 C76 1.402(6) .
C72 C73 1.387(6) .
C73 C74 1.377(6) .
C74 C75 1.388(6) .
C75 C76 1.380(6) .
C81 C86 1.383(6) .
C81 C82 1.392(6) .
C82 C83 1.386(6) .
C83 C84 1.382(6) .
C84 C85 1.379(6) .
C85 C86 1.379(6) .
C91 C92 1.386(6) .
C91 C96 1.393(6) .
C92 C93 1.388(6) .
C93 C94 1.377(7) .
C94 C95 1.374(8) .
C95 C96 1.396(7) .
C101 C106 1.377(6) .
C101 C102 1.386(6) .
C102 C103 1.380(7) .
C103 C104 1.387(8) .
C104 C105 1.367(7) .
C104 O10B 1.385(9) .
C104 O10A 1.410(11) .
C105 C106 1.384(6) .
O10A C107 1.378(16) .
O10B C108 1.512(17) .
C111 C112 1.358(10) .
C111 C116 1.388(11) .
C112 C113 1.405(11) .
C113 C114 1.323(12) .
C114 O11A 1.364(10) .
C114 C115 1.414(12) .
C115 C116 1.389(10) .
O11A C117 1.43(3) .
Cl3B C3SB 1.812(7) .
C3SB C4SB 1.504(9) .
C4SB Cl4B 1.810(8) .
C211 C212 1.3900 .
C211 C216 1.3900 .
C212 C213 1.3900 .
C213 C214 1.3900 .
C214 C215 1.3900 .
C214 O11B 1.417(12) .
C215 C216 1.3900 .
O11B C118 1.37(5) .
Cl3 Cl3 1.77(3) 3_557
Cl3 C3S 1.807(7) .
C3S C4S 1.488(10) .
C121 C122 1.385(6) .
C121 C126 1.386(7) .
C122 C123 1.384(7) .
C123 C124 1.386(8) .
C124 C125 1.376(7) .
C125 C126 1.381(6) .
C131 C132 1.381(6) .
C131 C136 1.384(6) .
C132 C133 1.387(6) .
C133 C134 1.371(7) .
C134 C135 1.371(8) .
C135 C136 1.385(8) .
C141 C142 1.385(6) .
C141 C146 1.395(6) .
C142 C143 1.388(6) .
C143 C144 1.382(6) .
C144 C145 1.388(7) .
C145 C146 1.374(7) .
Cl1 C1S 1.805(5) .
C1S C2S 1.495(6) .
C2S Cl2 1.801(5) .
Cl5B C5SB 1.832(8) .
C5SB C6SB 1.482(9) .
C6SB Cl6B 1.786(6) .
Cl5 C5S 1.844(8) .
C5S C6S 1.477(9) .
C6S Cl6 1.791(7) .
Cl7 C7S 1.840(8) .
C7S C8S 1.498(9) .
C8S Cl8 1.818(8) .
Cl7B C7SB 1.826(6) .
C7SB C8SB 1.498(9) .
C8SB Cl8B 1.818(8) .
