#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/79/4307947.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_4307947
loop_
_publ_author_name
'F. Albert Cotton'
'Zhong Li'
'Carlos A. Murillo'
'Xiaoping Wang'
'Rongmin Yu'
'Qinliang Zhao'
_publ_section_title
;
Crystal-to-Crystal Oxidative Deprotonation of a Di(μ-hydroxo) to a
Di(μ-oxo) Dimer of Dimolybdenum Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3245
_journal_page_last               3250
_journal_paper_doi               10.1021/ic062443v
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C90H90Mo4N12O14, 0.253(CH2Cl2)'
_chemical_formula_sum            'C90.25 H90.5 Cl0.5 Mo4 N12 O14'
_chemical_formula_weight         1968.73
_chemical_name_common            '[Mo2(DAniF)3]2(OH?)2,0.253CH2Cl2'
_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                92.129(3)
_cell_angle_beta                 90.993(3)
_cell_angle_gamma                95.741(3)
_cell_formula_units_Z            2
_cell_length_a                   14.723(3)
_cell_length_b                   17.246(4)
_cell_length_c                   17.459(4)
_cell_measurement_reflns_used    5061
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      2.28
_cell_volume                     4406.8(17)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_measurement_method       ω-scans
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29104
_diffrn_reflns_theta_full        25.61
_diffrn_reflns_theta_max         25.61
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.9387
_exptl_absorpt_correction_T_min  0.8718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2009
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.514
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1076
_refine_ls_number_reflns         16167
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0481
_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)+(0.0456P)²+10.4698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                10287
_reflns_number_total             16167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062443vsi20070207_040322_03.cif
_cod_data_source_block           xl1?0.253CH2Cl2-3
_cod_original_cell_volume        4407.0(17)
_cod_original_formula_sum        'C90.25 H90.50 Cl0.50 Mo4 N12 O14'
_cod_database_code               4307947
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 0.62121(3) -0.02172(3) -0.07007(3) 0.02992(12) Uani 1 1 d . . .
Mo2 Mo 0.49307(3) -0.03437(3) -0.12798(3) 0.02987(12) Uani 1 1 d . . .
Mo3 Mo 0.50973(3) 0.51537(3) 0.37380(3) 0.03677(14) Uani 1 1 d . . .
Mo4 Mo 0.63403(3) 0.51147(3) 0.43554(3) 0.03911(14) Uani 1 1 d . A .
N1 N 0.6376(3) 0.1022(2) -0.0913(3) 0.0339(11) Uani 1 1 d . . .
N2 N 0.4985(3) 0.0864(2) -0.1548(3) 0.0331(10) Uani 1 1 d . . .
N3 N 0.6917(3) -0.0412(3) -0.1735(3) 0.0350(11) Uani 1 1 d . . .
N4 N 0.5533(3) -0.0527(3) -0.2357(3) 0.0349(10) Uani 1 1 d . . .
N5 N 0.6085(3) -0.1432(2) -0.0417(3) 0.0323(10) Uani 1 1 d . . .
N6 N 0.4709(3) -0.1562(2) -0.1069(3) 0.0322(10) Uani 1 1 d . . .
N7 N 0.5147(3) 0.6397(3) 0.3926(3) 0.0432(12) Uani 1 1 d . . .
N8 N 0.6500(3) 0.6350(3) 0.4596(3) 0.0474(13) Uani 1 1 d . . .
N9 N 0.5795(3) 0.5312(3) 0.2683(3) 0.0409(11) Uani 1 1 d . . .
N10 N 0.7147(3) 0.5283(3) 0.3347(3) 0.0414(12) Uani 1 1 d D . .
N11 N 0.4913(3) 0.3914(3) 0.3541(3) 0.0462(13) Uani 1 1 d . . .
N12 N 0.6278(3) 0.3878(3) 0.4188(3) 0.0477(13) Uani 1 1 d D . .
O22 O 0.2324(5) 0.1944(4) -0.3429(4) 0.120(3) Uani 1 1 d . . .
O3 O 1.0725(3) 0.0043(3) -0.1797(3) 0.0722(15) Uani 1 1 d . . .
O4 O 0.3347(3) -0.0108(3) -0.4916(3) 0.0685(14) Uani 1 1 d . . .
O5 O 0.8719(4) -0.2867(4) 0.1201(4) 0.107(2) Uani 1 1 d . . .
O6 O 0.1741(4) -0.3550(4) -0.2237(5) 0.133(3) Uani 1 1 d . . .
O7 O 0.2327(3) 0.8095(3) 0.2969(3) 0.0716(15) Uani 1 1 d . . .
O8 O 0.9426(3) 0.7771(4) 0.6392(3) 0.095(2) Uani 1 1 d . . .
O9 O 0.3919(4) 0.5854(3) -0.0023(3) 0.0798(16) Uani 1 1 d . . .
O11 O 0.2005(3) 0.2495(3) 0.1732(3) 0.0808(17) Uani 1 1 d . . .
O1 O 0.6026(3) 0.0139(3) 0.0438(2) 0.0495(11) Uani 1 1 d . . .
O2 O 0.5939(3) 0.4957(4) 0.5477(3) 0.0816(17) Uani 1 1 d . . .
C10 C 0.5723(4) 0.1316(3) -0.1312(3) 0.0394(14) Uani 1 1 d . . .
H10A H 0.5785 0.1846 -0.1427 0.047 Uiso 1 1 calc R . .
C11 C 0.7117(2) 0.15601(18) -0.0605(2) 0.0351(13) Uani 1 1 d G . .
C12 C 0.7014(2) 0.2339(2) -0.0431(3) 0.0506(16) Uani 1 1 d G . .
H12 H 0.6443 0.2528 -0.0502 0.061 Uiso 1 1 calc R . .
C13 C 0.7755(3) 0.28377(16) -0.0150(3) 0.062(2) Uani 1 1 d G . .
H13 H 0.7685 0.3364 -0.0033 0.074 Uiso 1 1 calc R . .
C14 C 0.8599(2) 0.2558(2) -0.0044(3) 0.0603(19) Uani 1 1 d GD . .
C15 C 0.87024(19) 0.1779(2) -0.0218(3) 0.0491(16) Uani 1 1 d G . .
H15 H 0.9273 0.1589 -0.0147 0.059 Uiso 1 1 calc R . .
C16 C 0.7961(2) 0.12799(16) -0.0498(2) 0.0437(15) Uani 1 1 d G . .
H16 H 0.8031 0.0753 -0.0616 0.052 Uiso 1 1 calc R . .
O21 O 0.9372(3) 0.3004(3) 0.0233(4) 0.0915(19) Uani 1 1 d D . .
C17 C 0.9334(7) 0.3821(4) 0.0298(9) 0.182(7) Uani 1 1 d D . .
H17D H 0.8787 0.3954 0.0038 0.273 Uiso 1 1 calc R . .
H17E H 0.9867 0.4083 0.0065 0.273 Uiso 1 1 calc R . .
H17F H 0.9322 0.3984 0.0835 0.273 Uiso 1 1 calc R . .
C21 C 0.4308(4) 0.1164(3) -0.2013(3) 0.0361(13) Uani 1 1 d . . .
C22 C 0.4337(5) 0.1907(4) -0.2263(4) 0.063(2) Uani 1 1 d . . .
H22B H 0.4836 0.2266 -0.2112 0.076 Uiso 1 1 calc R . .
C23 C 0.3671(6) 0.2147(5) -0.2724(5) 0.078(2) Uani 1 1 d . . .
H23A H 0.3722 0.2662 -0.2887 0.093 Uiso 1 1 calc R . .
C24 C 0.2932(5) 0.1645(5) -0.2951(4) 0.067(2) Uani 1 1 d . . .
C25 C 0.2875(4) 0.0903(4) -0.2708(4) 0.0601(19) Uani 1 1 d . . .
H25A H 0.2370 0.0549 -0.2857 0.072 Uiso 1 1 calc R . .
C26 C 0.3555(4) 0.0667(4) -0.2243(4) 0.0508(16) Uani 1 1 d . . .
H26A H 0.3503 0.0152 -0.2080 0.061 Uiso 1 1 calc R . .
C27 C 0.1640(7) 0.1473(9) -0.3749(7) 0.168(6) Uani 1 1 d . . .
H27A H 0.1265 0.1772 -0.4064 0.252 Uiso 1 1 calc R . .
H27B H 0.1272 0.1231 -0.3351 0.252 Uiso 1 1 calc R . .
H27C H 0.1885 0.1072 -0.4065 0.252 Uiso 1 1 calc R . .
C30 C 0.6433(4) -0.0460(3) -0.2381(3) 0.0379(13) Uani 1 1 d . . .
H30A H 0.6727 -0.0447 -0.2855 0.045 Uiso 1 1 calc R . .
C31 C 0.7892(4) -0.0319(3) -0.1771(3) 0.0382(13) Uani 1 1 d . . .
C32 C 0.8356(4) 0.0162(4) -0.2285(4) 0.0464(15) Uani 1 1 d . . .
H32A H 0.8023 0.0423 -0.2641 0.056 Uiso 1 1 calc R . .
C33 C 0.9297(4) 0.0264(4) -0.2284(4) 0.0552(18) Uani 1 1 d . . .
H33A H 0.9601 0.0580 -0.2646 0.066 Uiso 1 1 calc R . .
C34 C 0.9790(4) -0.0102(4) -0.1748(4) 0.0512(17) Uani 1 1 d . . .
C35 C 0.9350(4) -0.0567(3) -0.1221(4) 0.0457(15) Uani 1 1 d . . .
H35A H 0.9685 -0.0806 -0.0850 0.055 Uiso 1 1 calc R . .
C36 C 0.8402(4) -0.0679(3) -0.1244(3) 0.0413(14) Uani 1 1 d . . .
H36A H 0.8100 -0.1009 -0.0891 0.050 Uiso 1 1 calc R . .
C37 C 1.1254(4) -0.0337(5) -0.1254(5) 0.082(3) Uani 1 1 d . . .
H37A H 1.1896 -0.0164 -0.1307 0.122 Uiso 1 1 calc R . .
H37B H 1.1155 -0.0897 -0.1348 0.122 Uiso 1 1 calc R . .
H37C H 1.1067 -0.0207 -0.0738 0.122 Uiso 1 1 calc R . .
C41 C 0.5042(4) -0.0433(3) -0.3058(3) 0.0345(12) Uani 1 1 d . . .
C42 C 0.5184(4) 0.0233(4) -0.3465(3) 0.0451(15) Uani 1 1 d . . .
H42A H 0.5662 0.0612 -0.3310 0.054 Uiso 1 1 calc R . .
C43 C 0.4645(4) 0.0364(4) -0.4094(4) 0.0527(17) Uani 1 1 d . . .
H43A H 0.4758 0.0824 -0.4365 0.063 Uiso 1 1 calc R . .
C44 C 0.3940(4) -0.0191(4) -0.4319(4) 0.0485(16) Uani 1 1 d . . .
C45 C 0.3802(4) -0.0863(4) -0.3930(4) 0.0509(16) Uani 1 1 d . . .
H45A H 0.3332 -0.1246 -0.4094 0.061 Uiso 1 1 calc R . .
C46 C 0.4338(4) -0.0990(3) -0.3304(3) 0.0442(15) Uani 1 1 d . . .
H46A H 0.4228 -0.1454 -0.3040 0.053 Uiso 1 1 calc R . .
C47 C 0.3362(6) 0.0630(5) -0.5228(4) 0.082(3) Uani 1 1 d . . .
H47A H 0.2901 0.0616 -0.5634 0.124 Uiso 1 1 calc R . .
H47B H 0.3959 0.0776 -0.5435 0.124 Uiso 1 1 calc R . .
H47C H 0.3235 0.1010 -0.4831 0.124 Uiso 1 1 calc R . .
C50 C 0.5329(3) -0.1864(3) -0.0653(3) 0.0336(12) Uani 1 1 d . . .
H50A H 0.5236 -0.2390 -0.0522 0.040 Uiso 1 1 calc R . .
C51 C 0.6745(4) -0.1812(3) 0.0006(3) 0.0386(14) Uani 1 1 d . . .
C52 C 0.6891(4) -0.2583(4) -0.0140(5) 0.062(2) Uani 1 1 d . . .
H52A H 0.6539 -0.2880 -0.0522 0.074 Uiso 1 1 calc R . .
C53 C 0.7549(5) -0.2925(4) 0.0272(5) 0.080(3) Uani 1 1 d . . .
H53A H 0.7628 -0.3454 0.0181 0.096 Uiso 1 1 calc R . .
C54 C 0.8087(5) -0.2487(5) 0.0814(5) 0.071(2) Uani 1 1 d . . .
C55 C 0.7958(5) -0.1725(5) 0.0957(4) 0.068(2) Uani 1 1 d . . .
H55A H 0.8318 -0.1426 0.1332 0.081 Uiso 1 1 calc R . .
C56 C 0.7292(4) -0.1391(4) 0.0545(4) 0.0564(18) Uani 1 1 d . . .
H56A H 0.7216 -0.0861 0.0640 0.068 Uiso 1 1 calc R . .
C57 C 0.9347(7) -0.2408(7) 0.1686(8) 0.169(6) Uani 1 1 d . . .
H57A H 0.9765 -0.2737 0.1917 0.253 Uiso 1 1 calc R . .
H57B H 0.9021 -0.2153 0.2086 0.253 Uiso 1 1 calc R . .
H57C H 0.9688 -0.2016 0.1391 0.253 Uiso 1 1 calc R . .
C61 C 0.3948(4) -0.2073(3) -0.1366(3) 0.0368(13) Uani 1 1 d . . .
C62 C 0.3129(4) -0.1781(4) -0.1497(4) 0.0508(16) Uani 1 1 d . . .
H62A H 0.3080 -0.1250 -0.1382 0.061 Uiso 1 1 calc R . .
C63 C 0.2373(4) -0.2241(4) -0.1794(5) 0.072(2) Uani 1 1 d . . .
H63A H 0.1820 -0.2026 -0.1879 0.087 Uiso 1 1 calc R . .
C64 C 0.2442(5) -0.3023(5) -0.1965(5) 0.081(3) Uani 1 1 d . . .
C65 C 0.3268(5) -0.3322(4) -0.1856(5) 0.076(2) Uani 1 1 d . . .
H65A H 0.3321 -0.3850 -0.1980 0.091 Uiso 1 1 calc R . .
C66 C 0.4009(4) -0.2854(3) -0.1567(4) 0.0514(17) Uani 1 1 d . . .
H66A H 0.4569 -0.3064 -0.1502 0.062 Uiso 1 1 calc R . .
C67 C 0.0888(6) -0.3252(7) -0.2375(7) 0.165(7) Uani 1 1 d . . .
H67A H 0.0448 -0.3670 -0.2575 0.248 Uiso 1 1 calc R . .
H67B H 0.0965 -0.2846 -0.2745 0.248 Uiso 1 1 calc R . .
H67C H 0.0670 -0.3037 -0.1899 0.248 Uiso 1 1 calc R . .
C70 C 0.5853(4) 0.6753(3) 0.4326(4) 0.0468(16) Uani 1 1 d . . .
H70A H 0.5895 0.7296 0.4419 0.056 Uiso 1 1 calc R . .
C71 C 0.4458(4) 0.6856(3) 0.3684(4) 0.0402(14) Uani 1 1 d . . .
C72 C 0.3935(4) 0.6607(4) 0.3035(4) 0.0493(16) Uani 1 1 d . . .
H72A H 0.4064 0.6150 0.2767 0.059 Uiso 1 1 calc R . .
C73 C 0.3232(4) 0.7008(4) 0.2770(4) 0.0501(16) Uani 1 1 d . . .
H73A H 0.2903 0.6832 0.2320 0.060 Uiso 1 1 calc R . .
C74 C 0.3022(4) 0.7662(3) 0.3167(4) 0.0492(16) Uani 1 1 d . . .
C75 C 0.3524(4) 0.7925(3) 0.3823(4) 0.0505(16) Uani 1 1 d . . .
H75A H 0.3391 0.8383 0.4089 0.061 Uiso 1 1 calc R . .
C76 C 0.4216(4) 0.7517(3) 0.4082(4) 0.0445(15) Uani 1 1 d . . .
H76A H 0.4534 0.7688 0.4539 0.053 Uiso 1 1 calc R . .
C77 C 0.1708(5) 0.7757(5) 0.2388(5) 0.081(3) Uani 1 1 d . . .
H77A H 0.1240 0.8103 0.2297 0.121 Uiso 1 1 calc R . .
H77B H 0.1425 0.7260 0.2552 0.121 Uiso 1 1 calc R . .
H77C H 0.2036 0.7677 0.1919 0.121 Uiso 1 1 calc R . .
C81 C 0.7222(4) 0.6756(3) 0.5049(4) 0.0475(16) Uani 1 1 d . . .
C82 C 0.8068(5) 0.6478(5) 0.5048(5) 0.097(3) Uani 1 1 d . . .
H82A H 0.8160 0.6035 0.4740 0.116 Uiso 1 1 calc R . .
C83 C 0.8781(5) 0.6840(6) 0.5495(5) 0.106(4) Uani 1 1 d . . .
H83A H 0.9352 0.6642 0.5475 0.128 Uiso 1 1 calc R . .
C84 C 0.8686(5) 0.7470(4) 0.5959(4) 0.065(2) Uani 1 1 d . . .
C85 C 0.7848(5) 0.7744(3) 0.5977(4) 0.0532(17) Uani 1 1 d . . .
H85A H 0.7759 0.8182 0.6292 0.064 Uiso 1 1 calc R . .
C86 C 0.7129(4) 0.7383(3) 0.5535(4) 0.0472(15) Uani 1 1 d . . .
H86A H 0.6555 0.7575 0.5569 0.057 Uiso 1 1 calc R . .
C87 C 0.9366(6) 0.8462(5) 0.6823(6) 0.110(4) Uani 1 1 d . . .
H87A H 0.9922 0.8587 0.7128 0.165 Uiso 1 1 calc R . .
H87B H 0.8849 0.8396 0.7160 0.165 Uiso 1 1 calc R . .
H87C H 0.9286 0.8882 0.6482 0.165 Uiso 1 1 calc R . .
C90 C 0.6688(4) 0.5364(3) 0.2701(4) 0.0461(15) Uani 1 1 d . B .
H90A H 0.7009 0.5460 0.2248 0.055 Uiso 1 1 calc R . .
C91 C 0.5348(4) 0.5422(3) 0.1965(4) 0.0432(14) Uani 1 1 d . . .
C92 C 0.4670(5) 0.4878(4) 0.1678(4) 0.0547(17) Uani 1 1 d . . .
H92A H 0.4537 0.4414 0.1938 0.066 Uiso 1 1 calc R . .
C93 C 0.4176(5) 0.4995(4) 0.1019(4) 0.0607(19) Uani 1 1 d . . .
H93A H 0.3707 0.4618 0.0842 0.073 Uiso 1 1 calc R . .
C94 C 0.4372(5) 0.5662(5) 0.0625(4) 0.0616(19) Uani 1 1 d . . .
C95 C 0.5070(5) 0.6200(4) 0.0890(4) 0.066(2) Uani 1 1 d . . .
H95A H 0.5217 0.6652 0.0615 0.080 Uiso 1 1 calc R . .
C96 C 0.5554(5) 0.6090(4) 0.1548(4) 0.0585(18) Uani 1 1 d . . .
H96A H 0.6027 0.6467 0.1720 0.070 Uiso 1 1 calc R . .
C97 C 0.3258(3) 0.5304(3) -0.0327(3) 0.099(3) Uani 1 1 d . . .
H97A H 0.2987 0.5502 -0.0781 0.149 Uiso 1 1 calc R . .
H97B H 0.2790 0.5193 0.0049 0.149 Uiso 1 1 calc R . .
H97C H 0.3531 0.4830 -0.0463 0.149 Uiso 1 1 calc R . .
C110 C 0.5559(3) 0.3505(3) 0.3819(3) 0.0500(17) Uani 1 1 d R A .
H11A H 0.5505 0.2959 0.3754 0.060 Uiso 1 1 calc R . .
C111 C 0.4165(4) 0.3515(3) 0.3111(4) 0.0438(15) Uani 1 1 d . . .
C112 C 0.3383(4) 0.3889(4) 0.3028(5) 0.064(2) Uani 1 1 d . . .
H11B H 0.3346 0.4368 0.3294 0.077 Uiso 1 1 calc R . .
C113 C 0.2652(5) 0.3579(4) 0.2562(5) 0.067(2) Uani 1 1 d . . .
H11C H 0.2136 0.3853 0.2505 0.080 Uiso 1 1 calc R . .
C114 C 0.2687(5) 0.2869(4) 0.2184(4) 0.0581(18) Uani 1 1 d . . .
C115 C 0.3452(4) 0.2479(4) 0.2278(4) 0.0542(17) Uani 1 1 d . . .
H11D H 0.3475 0.1986 0.2035 0.065 Uiso 1 1 calc R . .
C116 C 0.4182(4) 0.2803(3) 0.2723(4) 0.0497(16) Uani 1 1 d . . .
H11E H 0.4705 0.2535 0.2764 0.060 Uiso 1 1 calc R . .
C117 C 0.1246(6) 0.2902(6) 0.1586(6) 0.112(4) Uani 1 1 d . . .
H11F H 0.0806 0.2578 0.1263 0.167 Uiso 1 1 calc R . .
H11G H 0.1440 0.3377 0.1328 0.167 Uiso 1 1 calc R . .
H11H H 0.0966 0.3032 0.2067 0.167 Uiso 1 1 calc R . .
C121 C 0.6994(7) 0.3496(6) 0.4545(6) 0.035(3) Uani 0.571(5) 1 d PGD A 1
C122 C 0.7420(6) 0.3741(5) 0.5242(5) 0.051(3) Uani 0.571(5) 1 d PG A 1
H12A H 0.7216 0.4161 0.5527 0.062 Uiso 0.571(5) 1 calc PR A 1
C123 C 0.8146(6) 0.3366(5) 0.5515(4) 0.054(3) Uani 0.571(5) 1 d PG A 1
H12B H 0.8433 0.3532 0.5986 0.064 Uiso 0.571(5) 1 calc PR A 1
C124 C 0.8446(5) 0.2746(5) 0.5093(5) 0.060(3) Uani 0.571(5) 1 d PGD A 1
C125 C 0.8021(6) 0.2501(5) 0.4396(5) 0.062(4) Uani 0.571(5) 1 d PG A 1
H12C H 0.8224 0.2081 0.4111 0.075 Uiso 0.571(5) 1 calc PR A 1
C126 C 0.7295(7) 0.2875(6) 0.4123(5) 0.050(3) Uani 0.571(5) 1 d PG A 1
H12D H 0.7007 0.2709 0.3652 0.060 Uiso 0.571(5) 1 calc PR A 1
O12 O 0.9153(6) 0.2334(6) 0.5336(8) 0.100(3) Uani 0.571(5) 1 d PD A 1
C127 C 0.9600(15) 0.2543(14) 0.5879(13) 0.170(8) Uiso 0.571(5) 1 d PD A 1
H12E H 1.0052 0.2181 0.5964 0.255 Uiso 0.571(5) 1 calc PR A 1
H12F H 0.9213 0.2564 0.6322 0.255 Uiso 0.571(5) 1 calc PR A 1
H12G H 0.9906 0.3058 0.5801 0.255 Uiso 0.571(5) 1 calc PR A 1
C141 C 0.7003(9) 0.3356(8) 0.4264(8) 0.035(3) Uani 0.429(5) 1 d PGD A 2
C142 C 0.7451(9) 0.3463(7) 0.4973(7) 0.051(3) Uani 0.429(5) 1 d PG A 2
H14A H 0.7277 0.3838 0.5332 0.062 Uiso 0.429(5) 1 calc PR A 2
C143 C 0.8154(8) 0.3015(7) 0.5152(6) 0.054(3) Uani 0.429(5) 1 d PG A 2
H14B H 0.8456 0.3088 0.5632 0.064 Uiso 0.429(5) 1 calc PR A 2
C144 C 0.8410(7) 0.2461(7) 0.4622(7) 0.060(3) Uani 0.429(5) 1 d PGD A 2
C145 C 0.7963(9) 0.2354(7) 0.3913(7) 0.062(4) Uani 0.429(5) 1 d PG A 2
H14C H 0.8136 0.1979 0.3554 0.075 Uiso 0.429(5) 1 calc PR A 2
C146 C 0.7259(9) 0.2801(8) 0.3734(6) 0.050(3) Uani 0.429(5) 1 d PG A 2
H14D H 0.6957 0.2729 0.3254 0.060 Uiso 0.429(5) 1 calc PR A 2
O14 O 0.9022(8) 0.1908(8) 0.4732(9) 0.100(3) Uani 0.429(5) 1 d PD A 2
C147 C 0.932(2) 0.1793(18) 0.5337(16) 0.170(8) Uiso 0.429(5) 1 d PD A 2
H14E H 0.9776 0.1428 0.5285 0.255 Uiso 0.429(5) 1 calc PR A 2
H14F H 0.8831 0.1576 0.5656 0.255 Uiso 0.429(5) 1 calc PR A 2
H14G H 0.9597 0.2280 0.5572 0.255 Uiso 0.429(5) 1 calc PR A 2
C101 C 0.8130(3) 0.5289(7) 0.3308(8) 0.044(2) Uani 0.550(5) 1 d PGD B 1
C102 C 0.8622(5) 0.5692(5) 0.2750(6) 0.060(3) Uani 0.550(5) 1 d PG B 1
H10B H 0.8319 0.5977 0.2394 0.072 Uiso 0.550(5) 1 calc PR B 1
C103 C 0.9562(5) 0.5673(6) 0.2718(5) 0.073(3) Uani 0.550(5) 1 d PG B 1
H10C H 0.9895 0.5945 0.2340 0.088 Uiso 0.550(5) 1 calc PR B 1
C104 C 1.0010(3) 0.5251(5) 0.3244(6) 0.060(3) Uani 0.550(5) 1 d PGD B 1
C105 C 0.9518(6) 0.4848(6) 0.3802(7) 0.055(3) Uani 0.550(5) 1 d PGD B 1
H10D H 0.9820 0.4563 0.4158 0.066 Uiso 0.550(5) 1 calc PR B 1
C106 C 0.8577(6) 0.4867(8) 0.3834(8) 0.044(3) Uani 0.550(5) 1 d PG B 1
H10E H 0.8244 0.4595 0.4212 0.053 Uiso 0.550(5) 1 calc PR B 1
O10 O 1.0932(6) 0.5232(7) 0.3173(7) 0.091(3) Uani 0.550(5) 1 d PD B 1
C107 C 1.1375(9) 0.4804(11) 0.3626(14) 0.131(8) Uani 0.550(5) 1 d PD B 1
H10F H 1.2011 0.4833 0.3483 0.197 Uiso 0.550(5) 1 calc PR B 1
H10G H 1.1108 0.4266 0.3577 0.197 Uiso 0.550(5) 1 calc PR B 1
H10H H 1.1334 0.4995 0.4152 0.197 Uiso 0.550(5) 1 calc PR B 1
C131 C 0.8108(4) 0.5443(9) 0.3345(11) 0.044(2) Uani 0.450(5) 1 d PGD B 2
C132 C 0.8525(6) 0.6142(7) 0.3089(7) 0.060(3) Uani 0.450(5) 1 d PG B 2
H13A H 0.8167 0.6522 0.2911 0.072 Uiso 0.450(5) 1 calc PR B 2
C133 C 0.9472(6) 0.6279(6) 0.3097(7) 0.073(3) Uani 0.450(5) 1 d PG B 2
H13B H 0.9754 0.6752 0.2925 0.088 Uiso 0.450(5) 1 calc PR B 2
C134 C 1.0001(4) 0.5717(7) 0.3361(8) 0.060(3) Uani 0.450(5) 1 d PGD B 2
C135 C 0.9584(7) 0.5018(7) 0.3617(10) 0.055(3) Uani 0.450(5) 1 d PG B 2
H13C H 0.9943 0.4638 0.3795 0.066 Uiso 0.450(5) 1 calc PR B 2
C136 C 0.8638(7) 0.4881(8) 0.3609(13) 0.044(3) Uani 0.450(5) 1 d PG B 2
H13D H 0.8356 0.4408 0.3782 0.053 Uiso 0.450(5) 1 calc PR B 2
O13 O 1.0923(6) 0.5890(8) 0.3312(9) 0.091(3) Uani 0.450(5) 1 d PD B 2
C137 C 1.1466(10) 0.5344(13) 0.344(2) 0.131(8) Uani 0.450(5) 1 d PD B 2
H13E H 1.2090 0.5538 0.3334 0.197 Uiso 0.450(5) 1 calc PR B 2
H13F H 1.1281 0.4888 0.3113 0.197 Uiso 0.450(5) 1 calc PR B 2
H13G H 1.1425 0.5205 0.3974 0.197 Uiso 0.450(5) 1 calc PR B 2
Cl1 Cl 0.8855(13) 0.0489(11) 0.3775(10) 0.208(9) Uiso 0.253(7) 1 d PD . .
Cl2 Cl 0.9602(14) 0.0091(14) 0.5244(10) 0.250(12) Uiso 0.253(7) 1 d PD . .
C1S C 0.8638(16) 0.041(2) 0.4769(12) 0.23(3) Uiso 0.253(7) 1 d PD . .
H1SA H 0.8100 0.0041 0.4840 0.275 Uiso 0.253(7) 1 calc PR . .
H1SB H 0.8513 0.0921 0.4989 0.275 Uiso 0.253(7) 1 calc PR . .
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 Mo2 108.73(10) . . ?
O1 Mo1 N3 158.16(16) . . ?
Mo2 Mo1 N3 92.11(12) . . ?
O1 Mo1 N5 91.84(17) . . ?
Mo2 Mo1 N5 91.90(11) . . ?
N3 Mo1 N5 94.00(17) . . ?
O1 Mo1 N1 85.04(18) . . ?
Mo2 Mo1 N1 90.84(11) . . ?
N3 Mo1 N1 88.26(17) . . ?
N5 Mo1 N1 176.38(17) . . ?
O1 Mo2 Mo1 105.41(11) 2_655 . ?
O1 Mo2 N4 161.91(16) 2_655 . ?
Mo1 Mo2 N4 92.37(12) . . ?
O1 Mo2 N6 88.71(17) 2_655 . ?
Mo1 Mo2 N6 92.90(11) . . ?
N4 Mo2 N6 93.79(17) . . ?
O1 Mo2 N2 88.67(17) 2_655 . ?
Mo1 Mo2 N2 94.08(11) . . ?
N4 Mo2 N2 86.72(17) . . ?
N6 Mo2 N2 172.97(16) . . ?
O2 Mo3 Mo4 107.03(13) 2_666 . ?
O2 Mo3 N9 161.12(18) 2_666 . ?
Mo4 Mo3 N9 91.82(13) . . ?
O2 Mo3 N11 88.4(2) 2_666 . ?
Mo4 Mo3 N11 92.96(12) . . ?
N9 Mo3 N11 91.85(19) . . ?
O2 Mo3 N7 88.0(2) 2_666 . ?
Mo4 Mo3 N7 91.84(12) . . ?
N9 Mo3 N7 90.32(19) . . ?
N11 Mo3 N7 174.66(17) . . ?
O2 Mo4 Mo3 103.95(12) . . ?
O2 Mo4 N12 88.9(2) . . ?
Mo3 Mo4 N12 91.83(13) . . ?
O2 Mo4 N8 88.9(2) . . ?
Mo3 Mo4 N8 93.16(13) . . ?
N12 Mo4 N8 174.91(19) . . ?
O2 Mo4 N10 163.15(18) . . ?
Mo3 Mo4 N10 92.89(13) . . ?
N12 Mo4 N10 91.14(18) . . ?
N8 Mo4 N10 89.59(19) . . ?
C10 N1 C11 117.5(4) . . ?
C10 N1 Mo1 118.1(3) . . ?
C11 N1 Mo1 124.2(3) . . ?
C10 N2 C21 120.4(4) . . ?
C10 N2 Mo2 116.7(4) . . ?
C21 N2 Mo2 122.6(3) . . ?
C30 N3 C31 118.8(5) . . ?
C30 N3 Mo1 117.3(4) . . ?
C31 N3 Mo1 122.4(4) . . ?
C30 N4 C41 117.3(5) . . ?
C30 N4 Mo2 117.7(4) . . ?
C41 N4 Mo2 121.0(3) . . ?
C50 N5 C51 117.0(4) . . ?
C50 N5 Mo1 117.2(3) . . ?
C51 N5 Mo1 125.8(3) . . ?
C50 N6 C61 118.0(4) . . ?
C50 N6 Mo2 117.5(3) . . ?
C61 N6 Mo2 124.5(3) . . ?
C70 N7 C71 117.7(5) . . ?
C70 N7 Mo3 117.7(4) . . ?
C71 N7 Mo3 124.6(3) . . ?
C70 N8 C81 118.2(5) . . ?
C70 N8 Mo4 116.8(4) . . ?
C81 N8 Mo4 124.9(4) . . ?
C90 N9 C91 117.8(5) . . ?
C90 N9 Mo3 118.1(4) . . ?
C91 N9 Mo3 123.9(4) . . ?
C90 N10 C131 117.9(9) . . ?
C90 N10 C101 117.7(7) . . ?
C131 N10 C101 11.0(11) . . ?
C90 N10 Mo4 116.0(4) . . ?
C131 N10 Mo4 125.2(8) . . ?
C101 N10 Mo4 126.3(6) . . ?
C110 N11 C111 119.0(5) . . ?
C110 N11 Mo3 117.1(4) . . ?
C111 N11 Mo3 123.8(3) . . ?
C110 N12 C121 124.1(6) . . ?
C110 N12 C141 110.0(7) . . ?
C121 N12 C141 21.3(6) . . ?
C110 N12 Mo4 118.8(4) . . ?
C121 N12 Mo4 116.9(5) . . ?
C141 N12 Mo4 129.8(7) . . ?
C27 O22 C24 119.3(8) . . ?
C34 O3 C37 115.9(6) . . ?
C44 O4 C47 117.5(6) . . ?
C54 O5 C57 117.0(7) . . ?
C64 O6 C67 116.4(7) . . ?
C74 O7 C77 115.9(6) . . ?
C84 O8 C87 118.4(6) . . ?
C94 O9 C97 116.7(6) . . ?
C114 O11 C117 116.9(6) . . ?
Mo1 O1 Mo2 145.6(2) . 2_655 ?
Mo3 O2 Mo4 149.0(2) 2_666 . ?
N2 C10 N1 120.2(5) . . ?
N2 C10 H10A 119.9 . . ?
N1 C10 H10A 119.9 . . ?
C12 C11 C16 120.0 . . ?
C12 C11 N1 122.2(3) . . ?
C16 C11 N1 117.8(3) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
O21 C14 C13 124.4(3) . . ?
O21 C14 C15 115.6(3) . . ?
C13 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C14 O21 C17 117.1(5) . . ?
O21 C17 H17D 109.5 . . ?
O21 C17 H17E 109.5 . . ?
H17D C17 H17E 109.5 . . ?
O21 C17 H17F 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C22 C21 C26 116.1(6) . . ?
C22 C21 N2 125.9(5) . . ?
C26 C21 N2 117.9(5) . . ?
C23 C22 C21 122.6(7) . . ?
C23 C22 H22B 118.7 . . ?
C21 C22 H22B 118.7 . . ?
C22 C23 C24 120.6(7) . . ?
C22 C23 H23A 119.7 . . ?
C24 C23 H23A 119.7 . . ?
C25 C24 C23 118.6(6) . . ?
C25 C24 O22 126.1(8) . . ?
C23 C24 O22 115.3(7) . . ?
C24 C25 C26 120.2(7) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C21 C26 C25 121.9(6) . . ?
C21 C26 H26A 119.0 . . ?
C25 C26 H26A 119.0 . . ?
O22 C27 H27A 109.5 . . ?
O22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C30 N4 119.5(5) . . ?
N3 C30 H30A 120.3 . . ?
N4 C30 H30A 120.3 . . ?
C36 C31 C32 117.8(5) . . ?
C36 C31 N3 119.4(5) . . ?
C32 C31 N3 122.7(5) . . ?
C33 C32 C31 121.3(6) . . ?
C33 C32 H32A 119.4 . . ?
C31 C32 H32A 119.4 . . ?
C32 C33 C34 119.6(6) . . ?
C32 C33 H33A 120.2 . . ?
C34 C33 H33A 120.2 . . ?
C35 C34 O3 124.8(6) . . ?
C35 C34 C33 120.4(5) . . ?
O3 C34 C33 114.7(6) . . ?
C34 C35 C36 119.1(6) . . ?
C34 C35 H35A 120.5 . . ?
C36 C35 H35A 120.5 . . ?
C31 C36 C35 121.7(6) . . ?
C31 C36 H36A 119.2 . . ?
C35 C36 H36A 119.2 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C42 C41 C46 118.0(5) . . ?
C42 C41 N4 121.8(5) . . ?
C46 C41 N4 119.9(5) . . ?
C41 C42 C43 122.0(6) . . ?
C41 C42 H42A 119.0 . . ?
C43 C42 H42A 119.0 . . ?
C44 C43 C42 119.0(6) . . ?
C44 C43 H43A 120.5 . . ?
C42 C43 H43A 120.5 . . ?
C45 C44 O4 116.6(6) . . ?
C45 C44 C43 119.7(6) . . ?
O4 C44 C43 123.7(6) . . ?
C44 C45 C46 121.1(6) . . ?
C44 C45 H45A 119.4 . . ?
C46 C45 H45A 119.4 . . ?
C45 C46 C41 120.2(6) . . ?
C45 C46 H46A 119.9 . . ?
C41 C46 H46A 119.9 . . ?
O4 C47 H47A 109.5 . . ?
O4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N6 C50 N5 120.4(5) . . ?
N6 C50 H50A 119.8 . . ?
N5 C50 H50A 119.8 . . ?
C56 C51 C52 118.0(6) . . ?
C56 C51 N5 119.4(5) . . ?
C52 C51 N5 122.6(6) . . ?
C51 C52 C53 120.8(7) . . ?
C51 C52 H52A 119.6 . . ?
C53 C52 H52A 119.6 . . ?
C54 C53 C52 119.9(7) . . ?
C54 C53 H53A 120.1 . . ?
C52 C53 H53A 120.1 . . ?
C55 C54 O5 123.5(8) . . ?
C55 C54 C53 120.0(6) . . ?
O5 C54 C53 116.5(7) . . ?
C54 C55 C56 119.7(7) . . ?
C54 C55 H55A 120.2 . . ?
C56 C55 H55A 120.2 . . ?
C51 C56 C55 121.7(7) . . ?
C51 C56 H56A 119.1 . . ?
C55 C56 H56A 119.1 . . ?
O5 C57 H57A 109.5 . . ?
O5 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O5 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C62 C61 C66 117.7(5) . . ?
C62 C61 N6 119.4(5) . . ?
C66 C61 N6 122.9(5) . . ?
C61 C62 C63 122.1(6) . . ?
C61 C62 H62A 119.0 . . ?
C63 C62 H62A 119.0 . . ?
C62 C63 C64 119.1(7) . . ?
C62 C63 H63A 120.4 . . ?
C64 C63 H63A 120.4 . . ?
O6 C64 C65 115.3(7) . . ?
O6 C64 C63 125.2(8) . . ?
C65 C64 C63 119.5(6) . . ?
C66 C65 C64 120.3(7) . . ?
C66 C65 H65A 119.8 . . ?
C64 C65 H65A 119.8 . . ?
C65 C66 C61 121.2(6) . . ?
C65 C66 H66A 119.4 . . ?
C61 C66 H66A 119.4 . . ?
O6 C67 H67A 109.5 . . ?
O6 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O6 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N8 C70 N7 120.5(5) . . ?
N8 C70 H70A 119.7 . . ?
N7 C70 H70A 119.7 . . ?
C72 C71 C76 116.8(5) . . ?
C72 C71 N7 118.4(5) . . ?
C76 C71 N7 124.6(5) . . ?
C73 C72 C71 122.4(6) . . ?
C73 C72 H72A 118.8 . . ?
C71 C72 H72A 118.8 . . ?
C74 C73 C72 119.4(6) . . ?
C74 C73 H73A 120.3 . . ?
C72 C73 H73A 120.3 . . ?
C73 C74 O7 124.6(6) . . ?
C73 C74 C75 119.9(6) . . ?
O7 C74 C75 115.5(6) . . ?
C76 C75 C74 120.0(6) . . ?
C76 C75 H75A 120.0 . . ?
C74 C75 H75A 120.0 . . ?
C75 C76 C71 121.5(6) . . ?
C75 C76 H76A 119.2 . . ?
C71 C76 H76A 119.2 . . ?
O7 C77 H77A 109.5 . . ?
O7 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O7 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C86 C81 C82 116.2(6) . . ?
C86 C81 N8 124.7(5) . . ?
C82 C81 N8 118.9(5) . . ?
C81 C82 C83 120.9(7) . . ?
C81 C82 H82A 119.6 . . ?
C83 C82 H82A 119.6 . . ?
C84 C83 C82 122.3(7) . . ?
C84 C83 H83A 118.9 . . ?
C82 C83 H83A 118.9 . . ?
C83 C84 O8 117.6(7) . . ?
C83 C84 C85 117.6(6) . . ?
O8 C84 C85 124.8(7) . . ?
C84 C85 C86 120.6(6) . . ?
C84 C85 H85A 119.7 . . ?
C86 C85 H85A 119.7 . . ?
C81 C86 C85 122.4(6) . . ?
C81 C86 H86A 118.8 . . ?
C85 C86 H86A 118.8 . . ?
O8 C87 H87A 109.5 . . ?
O8 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
O8 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N9 C90 N10 121.2(6) . . ?
N9 C90 H90A 119.4 . . ?
N10 C90 H90A 119.4 . . ?
C92 C91 C96 117.6(6) . . ?
C92 C91 N9 120.4(6) . . ?
C96 C91 N9 121.9(6) . . ?
C91 C92 C93 121.8(7) . . ?
C91 C92 H92A 119.1 . . ?
C93 C92 H92A 119.1 . . ?
C94 C93 C92 119.9(7) . . ?
C94 C93 H93A 120.1 . . ?
C92 C93 H93A 120.1 . . ?
O9 C94 C93 125.4(7) . . ?
O9 C94 C95 115.6(7) . . ?
C93 C94 C95 119.0(7) . . ?
C96 C95 C94 121.4(7) . . ?
C96 C95 H95A 119.3 . . ?
C94 C95 H95A 119.3 . . ?
C95 C96 C91 120.3(7) . . ?
C95 C96 H96A 119.9 . . ?
C91 C96 H96A 119.9 . . ?
O9 C97 H97A 109.5 . . ?
O9 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
O9 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N12 C110 N11 119.2(5) . . ?
N12 C110 H11A 120.4 . . ?
N11 C110 H11A 120.4 . . ?
C116 C111 C112 117.1(6) . . ?
C116 C111 N11 124.9(5) . . ?
C112 C111 N11 117.8(5) . . ?
C111 C112 C113 122.0(6) . . ?
C111 C112 H11B 119.0 . . ?
C113 C112 H11B 119.0 . . ?
C114 C113 C112 119.7(6) . . ?
C114 C113 H11C 120.1 . . ?
C112 C113 H11C 120.1 . . ?
O11 C114 C113 125.1(6) . . ?
O11 C114 C115 115.8(6) . . ?
C113 C114 C115 119.0(6) . . ?
C116 C115 C114 120.7(6) . . ?
C116 C115 H11D 119.6 . . ?
C114 C115 H11D 119.6 . . ?
C115 C116 C111 121.5(6) . . ?
C115 C116 H11E 119.3 . . ?
C111 C116 H11E 119.3 . . ?
O11 C117 H11F 109.5 . . ?
O11 C117 H11G 109.5 . . ?
H11F C117 H11G 109.5 . . ?
O11 C117 H11H 109.5 . . ?
H11F C117 H11H 109.5 . . ?
H11G C117 H11H 109.5 . . ?
C122 C121 C126 120.0 . . ?
C122 C121 N12 124.2(5) . . ?
C126 C121 N12 115.7(5) . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H12A 120.0 . . ?
C121 C122 H12A 120.0 . . ?
C122 C123 C124 120.0 . . ?
C122 C123 H12B 120.0 . . ?
C124 C123 H12B 120.0 . . ?
O12 C124 C123 123.3(7) . . ?
O12 C124 C125 116.7(7) . . ?
C123 C124 C125 120.0 . . ?
C126 C125 C124 120.0 . . ?
C126 C125 H12C 120.0 . . ?
C124 C125 H12C 120.0 . . ?
C125 C126 C121 120.0 . . ?
C125 C126 H12D 120.0 . . ?
C121 C126 H12D 120.0 . . ?
C127 O12 C124 121.1(14) . . ?
O12 C127 H12E 109.5 . . ?
O12 C127 H12F 109.5 . . ?
H12E C127 H12F 109.5 . . ?
O12 C127 H12G 109.5 . . ?
H12E C127 H12G 109.5 . . ?
H12F C127 H12G 109.5 . . ?
C142 C141 C146 120.0 . . ?
C142 C141 N12 111.7(7) . . ?
C146 C141 N12 128.3(7) . . ?
C141 C142 C143 120.0 . . ?
C141 C142 H14A 120.0 . . ?
C143 C142 H14A 120.0 . . ?
C144 C143 C142 120.0 . . ?
C144 C143 H14B 120.0 . . ?
C142 C143 H14B 120.0 . . ?
C143 C144 C145 120.0 . . ?
C143 C144 O14 127.7(10) . . ?
C145 C144 O14 111.9(10) . . ?
C146 C145 C144 120.0 . . ?
C146 C145 H14C 120.0 . . ?
C144 C145 H14C 120.0 . . ?
C145 C146 C141 120.0 . . ?
C145 C146 H14D 120.0 . . ?
C141 C146 H14D 120.0 . . ?
C147 O14 C144 122.2(17) . . ?
O14 C147 H14E 109.5 . . ?
O14 C147 H14F 109.5 . . ?
H14E C147 H14F 109.5 . . ?
O14 C147 H14G 109.5 . . ?
H14E C147 H14G 109.5 . . ?
H14F C147 H14G 109.5 . . ?
C102 C101 C106 120.0 . . ?
C102 C101 N10 121.4(8) . . ?
C106 C101 N10 118.6(8) . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H10B 120.0 . . ?
C101 C102 H10B 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H10C 120.0 . . ?
C104 C103 H10C 120.0 . . ?
O10 C104 C103 117.7(8) . . ?
O10 C104 C105 122.3(8) . . ?
C103 C104 C105 120.0 . . ?
C104 C105 C106 120.0 . . ?
C104 C105 H10D 120.0 . . ?
C106 C105 H10D 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 H10E 120.0 . . ?
C101 C106 H10E 120.0 . . ?
C107 O10 C104 119.9(11) . . ?
O10 C107 H10F 109.5 . . ?
O10 C107 H10G 109.5 . . ?
H10F C107 H10G 109.5 . . ?
O10 C107 H10H 109.5 . . ?
H10F C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C132 C131 C136 120.0 . . ?
C132 C131 N10 121.6(9) . . ?
C136 C131 N10 118.4(9) . . ?
C133 C132 C131 120.0 . . ?
C133 C132 H13A 120.0 . . ?
C131 C132 H13A 120.0 . . ?
C132 C133 C134 120.0 . . ?
C132 C133 H13B 120.0 . . ?
C134 C133 H13B 120.0 . . ?
O13 C134 C135 124.3(9) . . ?
O13 C134 C133 115.6(9) . . ?
C135 C134 C133 120.0 . . ?
C136 C135 C134 120.0 . . ?
C136 C135 H13C 120.0 . . ?
C134 C135 H13C 120.0 . . ?
C135 C136 C131 120.0 . . ?
C135 C136 H13D 120.0 . . ?
C131 C136 H13D 120.0 . . ?
C137 O13 C134 119.2(12) . . ?
O13 C137 H13E 109.5 . . ?
O13 C137 H13F 109.5 . . ?
H13E C137 H13F 109.5 . . ?
O13 C137 H13G 109.5 . . ?
H13E C137 H13G 109.5 . . ?
H13F C137 H13G 109.5 . . ?
Cl2 Cl2 C1S 117.4(15) 2_756 . ?
Cl1 C1S Cl2 109.6(9) . . ?
Cl1 C1S H1SA 109.7 . . ?
Cl2 C1S H1SA 109.7 . . ?
Cl1 C1S H1SB 109.7 . . ?
Cl2 C1S H1SB 109.7 . . ?
H1SA C1S H1SB 108.2 . . ?
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 O1 2.089(4) . ?
Mo1 Mo2 2.1128(7) . ?
Mo1 N3 2.131(4) . ?
Mo1 N5 2.161(4) . ?
Mo1 N1 2.174(4) . ?
Mo2 O1 2.098(4) 2_655 ?
Mo2 N4 2.119(4) . ?
Mo2 N6 2.141(4) . ?
Mo2 N2 2.145(4) . ?
Mo3 O2 2.068(4) 2_666 ?
Mo3 Mo4 2.1160(8) . ?
Mo3 N9 2.139(5) . ?
Mo3 N11 2.142(5) . ?
Mo3 N7 2.150(4) . ?
Mo4 O2 2.075(5) . ?
Mo4 N12 2.134(5) . ?
Mo4 N8 2.145(5) . ?
Mo4 N10 2.153(5) . ?
N1 C10 1.329(6) . ?
N1 C11 1.443(5) . ?
N2 C10 1.322(6) . ?
N2 C21 1.424(6) . ?
N3 C30 1.318(7) . ?
N3 C31 1.431(6) . ?
N4 C30 1.321(6) . ?
N4 C41 1.434(7) . ?
N5 C50 1.326(6) . ?
N5 C51 1.434(7) . ?
N6 C50 1.316(6) . ?
N6 C61 1.432(6) . ?
N7 C70 1.328(7) . ?
N7 C71 1.417(7) . ?
N8 C70 1.325(7) . ?
N8 C81 1.423(7) . ?
N9 C90 1.308(7) . ?
N9 C91 1.433(7) . ?
N10 C90 1.324(7) . ?
N10 C131 1.414(7) . ?
N10 C101 1.448(7) . ?
N11 C110 1.335(6) . ?
N11 C111 1.425(7) . ?
N12 C110 1.325(7) . ?
N12 C121 1.444(6) . ?
N12 C141 1.472(7) . ?
O22 C27 1.330(13) . ?
O22 C24 1.365(8) . ?
O3 C34 1.378(7) . ?
O3 C37 1.436(8) . ?
O4 C44 1.370(7) . ?
O4 C47 1.402(8) . ?
O5 C54 1.373(8) . ?
O5 C57 1.406(12) . ?
O6 C64 1.371(8) . ?
O6 C67 1.424(11) . ?
O7 C74 1.373(7) . ?
O7 C77 1.420(9) . ?
O8 C84 1.363(8) . ?
O8 C87 1.396(9) . ?
O9 C94 1.371(8) . ?
O9 C97 1.374(7) . ?
O11 C114 1.361(8) . ?
O11 C117 1.402(9) . ?
O1 Mo2 2.098(4) 2_655 ?
O2 Mo3 2.068(4) 2_666 ?
C10 H10A 0.9400 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12 0.9400 . ?
C13 C14 1.3900 . ?
C13 H13 0.9400 . ?
C14 O21 1.378(4) . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
O21 C17 1.416(7) . ?
C17 H17D 0.9700 . ?
C17 H17E 0.9700 . ?
C17 H17F 0.9700 . ?
C21 C22 1.365(8) . ?
C21 C26 1.376(8) . ?
C22 C23 1.364(9) . ?
C22 H22B 0.9400 . ?
C23 C24 1.364(10) . ?
C23 H23A 0.9400 . ?
C24 C25 1.358(10) . ?
C25 C26 1.381(8) . ?
C25 H25A 0.9400 . ?
C26 H26A 0.9400 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C30 H30A 0.9400 . ?
C31 C36 1.382(8) . ?
C31 C32 1.387(8) . ?
C32 C33 1.379(8) . ?
C32 H32A 0.9400 . ?
C33 C34 1.384(9) . ?
C33 H33A 0.9400 . ?
C34 C35 1.372(9) . ?
C35 C36 1.389(8) . ?
C35 H35A 0.9400 . ?
C36 H36A 0.9400 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C41 C42 1.372(8) . ?
C41 C46 1.392(8) . ?
C42 C43 1.382(8) . ?
C42 H42A 0.9400 . ?
C43 C44 1.382(9) . ?
C43 H43A 0.9400 . ?
C44 C45 1.363(8) . ?
C45 C46 1.375(8) . ?
C45 H45A 0.9400 . ?
C46 H46A 0.9400 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C50 H50A 0.9400 . ?
C51 C56 1.368(8) . ?
C51 C52 1.384(8) . ?
C52 C53 1.388(9) . ?
C52 H52A 0.9400 . ?
C53 C54 1.376(11) . ?
C53 H53A 0.9400 . ?
C54 C55 1.362(10) . ?
C55 C56 1.388(9) . ?
C55 H55A 0.9400 . ?
C56 H56A 0.9400 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C61 C62 1.372(8) . ?
C61 C66 1.391(8) . ?
C62 C63 1.382(8) . ?
C62 H62A 0.9400 . ?
C63 C64 1.384(10) . ?
C63 H63A 0.9400 . ?
C64 C65 1.381(10) . ?
C65 C66 1.367(8) . ?
C65 H65A 0.9400 . ?
C66 H66A 0.9400 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
C70 H70A 0.9400 . ?
C71 C72 1.387(8) . ?
C71 C76 1.393(8) . ?
C72 C73 1.384(8) . ?
C72 H72A 0.9400 . ?
C73 C74 1.366(9) . ?
C73 H73A 0.9400 . ?
C74 C75 1.389(9) . ?
C75 C76 1.375(8) . ?
C75 H75A 0.9400 . ?
C76 H76A 0.9400 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 H77C 0.9700 . ?
C81 C86 1.369(8) . ?
C81 C82 1.379(8) . ?
C82 C83 1.380(9) . ?
C82 H82A 0.9400 . ?
C83 C84 1.352(10) . ?
C83 H83A 0.9400 . ?
C84 C85 1.365(9) . ?
C85 C86 1.380(8) . ?
C85 H85A 0.9400 . ?
C86 H86A 0.9400 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C90 H90A 0.9400 . ?
C91 C92 1.374(8) . ?
C91 C96 1.397(8) . ?
C92 C93 1.382(9) . ?
C92 H92A 0.9400 . ?
C93 C94 1.371(10) . ?
C93 H93A 0.9400 . ?
C94 C95 1.375(10) . ?
C95 C96 1.370(9) . ?
C95 H95A 0.9400 . ?
C96 H96A 0.9400 . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 H97C 0.9700 . ?
C110 H11A 0.9400 . ?
C111 C116 1.383(8) . ?
C111 C112 1.383(8) . ?
C112 C113 1.389(9) . ?
C112 H11B 0.9400 . ?
C113 C114 1.374(9) . ?
C113 H11C 0.9400 . ?
C114 C115 1.380(9) . ?
C115 C116 1.375(9) . ?
C115 H11D 0.9400 . ?
C116 H11E 0.9400 . ?
C117 H11F 0.9700 . ?
C117 H11G 0.9700 . ?
C117 H11H 0.9700 . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C122 C123 1.3900 . ?
C122 H12A 0.9400 . ?
C123 C124 1.3900 . ?
C123 H12B 0.9400 . ?
C124 O12 1.387(9) . ?
C124 C125 1.3900 . ?
C125 C126 1.3900 . ?
C125 H12C 0.9400 . ?
C126 H12D 0.9400 . ?
O12 C127 1.17(2) . ?
C127 H12E 0.9700 . ?
C127 H12F 0.9700 . ?
C127 H12G 0.9700 . ?
C141 C142 1.3900 . ?
C141 C146 1.3900 . ?
C142 C143 1.3900 . ?
C142 H14A 0.9400 . ?
C143 C144 1.3900 . ?
C143 H14B 0.9400 . ?
C144 C145 1.3900 . ?
C144 O14 1.392(10) . ?
C145 C146 1.3900 . ?
C145 H14C 0.9400 . ?
C146 H14D 0.9400 . ?
O14 C147 1.17(2) . ?
C147 H14E 0.9700 . ?
C147 H14F 0.9700 . ?
C147 H14G 0.9700 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C102 H10B 0.9400 . ?
C103 C104 1.3900 . ?
C103 H10C 0.9400 . ?
C104 O10 1.368(8) . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C105 H10D 0.9400 . ?
C106 H10E 0.9400 . ?
O10 C107 1.311(18) . ?
C107 H10F 0.9700 . ?
C107 H10G 0.9700 . ?
C107 H10H 0.9700 . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C132 C133 1.3900 . ?
C132 H13A 0.9400 . ?
C133 C134 1.3900 . ?
C133 H13B 0.9400 . ?
C134 O13 1.365(9) . ?
C134 C135 1.3900 . ?
C135 C136 1.3900 . ?
C135 H13C 0.9400 . ?
C136 H13D 0.9400 . ?
O13 C137 1.317(18) . ?
C137 H13E 0.9700 . ?
C137 H13F 0.9700 . ?
C137 H13G 0.9700 . ?
Cl1 C1S 1.777(10) . ?
Cl2 Cl2 1.51(4) 2_756 ?
Cl2 C1S 1.778(10) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
