#------------------------------------------------------------------------------
#$Date: 2019-11-28 12:40:46 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243833 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/23/7702342.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_7702342
loop_
_publ_author_name
'Cotton, F. Albert'
'Lin, Chun'
'Murillo, Carlos A.'
_publ_section_title
;
 Coupling Mo2n+ units via dicarboxylate bridges
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3151
_journal_paper_doi               10.1039/a806161k
_journal_year                    1998
_chemical_formula_moiety         '[Mo2(p-MeOform)3]2(C2O4)(2CH2Cl2)'
_chemical_formula_sum            'C94 H94 Cl4 Mo4 N12 O16'
_chemical_formula_weight         2173.37
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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                 97.40(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.998(2)
_cell_length_b                   17.441(3)
_cell_length_c                   20.229(1)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.0
_cell_volume                     4897.6(11)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        PROCOR
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device       'Nonius FAST area detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_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    0.0324
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18986
_diffrn_reflns_theta_full        22.57
_diffrn_reflns_theta_max         22.57
_diffrn_reflns_theta_min         2.34
_diffrn_standards_number         'None (area detector data)'
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic-shape
_exptl_crystal_F_000             2212
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         6356
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_obs          0.0524
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0480P)²+26.2839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1292
_refine_ls_wR_factor_obs         0.1209
_reflns_number_total             6356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            k806161.txt
_cod_data_source_block           CMPD_2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'Y' was changed to 'y' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (20 times).

data item '_geom_bond_publ_flag' value 'Y' was changed to 'y' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (9 times).

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+26.2839P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. A new data item '_refine_ls_weighting_details'
was created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+26.2839P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4898(1)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7702342
_reflns_number_obs               5571
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.93962(3) 0.56590(3) 0.16091(2) 0.02113(16) Uani 1 d . . .
Mo2 Mo 0.81082(3) 0.54842(3) 0.09810(2) 0.02147(16) Uani 1 d . . .
N1 N 0.9583(3) 0.6799(3) 0.1272(2) 0.0237(10) Uani 1 d . . .
N2 N 0.8145(3) 0.6636(3) 0.0600(2) 0.0246(10) Uani 1 d . . .
N3 N 0.8647(3) 0.5997(3) 0.2418(2) 0.0246(10) Uani 1 d . . .
N4 N 0.7232(3) 0.5753(2) 0.1739(2) 0.0221(10) Uani 1 d . . .
N5 N 0.9517(3) 0.4500(2) 0.1923(2) 0.0258(11) Uani 1 d . . .
N6 N 0.8145(3) 0.4268(3) 0.1202(2) 0.0241(10) Uani 1 d . . .
C1 C 0.8921(4) 0.7055(3) 0.0800(3) 0.0256(13) Uani 1 d . . .
H1A H 0.8998 0.7536 0.0604 0.031 Uiso 1 calc R . .
C2 C 0.7698(4) 0.5961(3) 0.2329(3) 0.0237(12) Uani 1 d . . .
H2A H 0.7349 0.6081 0.2682 0.028 Uiso 1 calc R . .
C3 C 0.8885(4) 0.4018(3) 0.1619(3) 0.0278(13) Uani 1 d . . .
H3A H 0.8960 0.3489 0.1699 0.033 Uiso 1 calc R . .
C4 C 0.9734(4) 0.5140(3) 0.0278(3) 0.0231(12) Uani 1 d . . .
O7 O 1.0216(3) 0.5306(2) 0.08368(17) 0.0231(8) Uani 1 d . . .
O8 O 0.8825(3) 0.5174(2) 0.01618(17) 0.0253(9) Uani 1 d . . .
O1 O 1.3010(3) 0.8355(2) 0.2132(2) 0.0347(10) Uani 1 d . . .
C11 C 1.0432(4) 0.7239(3) 0.1479(2) 0.0223(12) Uani 1 d . . .
C12 C 1.0427(4) 0.8030(3) 0.1545(3) 0.0278(13) Uani 1 d . . .
H12A H 0.9847 0.8302 0.1447 0.033 Uiso 1 calc R . .
C13 C 1.1277(4) 0.8421(3) 0.1755(3) 0.0290(13) Uani 1 d . . .
H13A H 1.1271 0.8958 0.1790 0.035 Uiso 1 calc R . .
C14 C 1.2135(4) 0.8026(3) 0.1915(3) 0.0259(13) Uani 1 d . . .
C15 C 1.2137(4) 0.7234(3) 0.1851(3) 0.0325(14) Uani 1 d . . .
H15A H 1.2716 0.6961 0.1956 0.039 Uiso 1 calc R . .
C16 C 1.1299(4) 0.6846(3) 0.1634(3) 0.0313(14) Uani 1 d . . .
H16A H 1.1312 0.6309 0.1590 0.038 Uiso 1 calc R . .
C17 C 1.3040(5) 0.9168(4) 0.2181(4) 0.0437(17) Uani 1 d . . .
H17A H 1.3692 0.9331 0.2338 0.066 Uiso 1 calc R . .
H17B H 1.2611 0.9337 0.2491 0.066 Uiso 1 calc R . .
H17C H 1.2838 0.9390 0.1746 0.066 Uiso 1 calc R . .
O2 O 0.5940(4) 0.7379(3) -0.1819(3) 0.081(2) Uani 1 d . . .
C21 C 0.7560(4) 0.6865(3) 0.0006(3) 0.0237(12) Uani 1 d . . .
C22 C 0.7956(5) 0.7206(4) -0.0524(3) 0.0392(16) Uani 1 d . . .
H22A H 0.8619 0.7317 -0.0475 0.047 Uiso 1 calc R . .
C23 C 0.7395(5) 0.7381(4) -0.1115(3) 0.0495(19) Uani 1 d . . .
H23A H 0.7671 0.7614 -0.1464 0.059 Uiso 1 calc R . .
C24 C 0.6428(5) 0.7212(4) -0.1190(3) 0.0440(17) Uani 1 d . . .
C25 C 0.6020(4) 0.6886(3) -0.0682(3) 0.0365(15) Uani 1 d . . .
H25A H 0.5356 0.6780 -0.0735 0.044 Uiso 1 calc R . .
C26 C 0.6591(4) 0.6709(3) -0.0083(3) 0.0311(14) Uani 1 d . . .
H26A H 0.6307 0.6479 0.0264 0.037 Uiso 1 calc R . .
C27 C 0.5100(5) 0.7009(5) -0.2022(4) 0.060(2) Uani 1 d . . .
H27A H 0.4844 0.7182 -0.2465 0.090 Uiso 1 calc R . .
H27B H 0.4639 0.7120 -0.1715 0.090 Uiso 1 calc R . .
H27C H 0.5215 0.6461 -0.2029 0.090 Uiso 1 calc R . .
O3 O 1.0561(4) 0.6535(4) 0.4964(2) 0.0709(18) Uani 1 d . . .
C31 C 0.9113(4) 0.6153(3) 0.3075(3) 0.0247(13) Uani 1 d . . .
C32 C 0.9925(4) 0.6618(3) 0.3150(3) 0.0279(13) Uani 1 d . . .
H32A H 1.0133 0.6846 0.2772 0.033 Uiso 1 calc R . .
C33 C 1.0431(5) 0.6749(4) 0.3773(3) 0.0399(16) Uani 1 d . . .
H33A H 1.0984 0.7060 0.3819 0.048 Uiso 1 calc R . .
C34 C 1.0118(5) 0.6421(4) 0.4328(3) 0.0414(17) Uani 1 d . . .
C35 C 0.9320(5) 0.5958(4) 0.4256(3) 0.0470(18) Uani 1 d . . .
H35A H 0.9109 0.5733 0.4634 0.056 Uiso 1 calc R . .
C36 C 0.8824(4) 0.5820(4) 0.3631(3) 0.0348(15) Uani 1 d . . .
H36A H 0.8284 0.5495 0.3587 0.042 Uiso 1 calc R . .
C37 C 1.1411(7) 0.6997(8) 0.5039(4) 0.109(5) Uani 1 d . . .
H37A H 1.1660 0.7038 0.5508 0.163 Uiso 1 calc R . .
H37B H 1.1258 0.7504 0.4859 0.163 Uiso 1 calc R . .
H37C H 1.1893 0.6762 0.4800 0.163 Uiso 1 calc R . .
O4 O 0.3219(3) 0.5527(3) 0.1566(3) 0.0619(15) Uani 1 d . . .
C41 C 0.6208(4) 0.5717(3) 0.1679(3) 0.0238(12) Uani 1 d . . .
C42 C 0.5720(4) 0.5180(3) 0.1261(3) 0.0336(14) Uani 1 d . . .
H42A H 0.6073 0.4862 0.1006 0.040 Uiso 1 calc R . .
C43 C 0.4726(4) 0.5096(4) 0.1204(3) 0.0396(16) Uani 1 d . . .
H43A H 0.4414 0.4729 0.0911 0.048 Uiso 1 calc R . .
C44 C 0.4205(4) 0.5551(4) 0.1576(3) 0.0397(16) Uani 1 d . . .
C45 C 0.4679(5) 0.6103(4) 0.1986(4) 0.0509(19) Uani 1 d . . .
H45A H 0.4323 0.6424 0.2236 0.061 Uiso 1 calc R . .
C46 C 0.5667(4) 0.6193(4) 0.2033(3) 0.0400(16) Uani 1 d . . .
H46A H 0.5973 0.6579 0.2306 0.048 Uiso 1 calc R . .
C47 C 0.2745(5) 0.4841(4) 0.1374(4) 0.060(2) Uani 1 d . . .
H47A H 0.2059 0.4902 0.1389 0.091 Uiso 1 calc R . .
H47B H 0.2991 0.4434 0.1677 0.091 Uiso 1 calc R . .
H47C H 0.2856 0.4710 0.0924 0.091 Uiso 1 calc R . .
O5 O 1.2734(4) 0.3496(3) 0.3637(3) 0.0760(17) Uani 1 d . . .
C51 C 1.0361(4) 0.4219(3) 0.2323(3) 0.0270(13) Uani 1 d . . .
C52 C 1.0736(5) 0.4641(4) 0.2881(3) 0.0400(16) Uani 1 d . . .
H52A H 1.0441 0.5106 0.2974 0.048 Uiso 1 calc R . .
C53 C 1.1526(5) 0.4395(4) 0.3297(4) 0.0506(19) Uani 1 d . . .
H53A H 1.1763 0.4689 0.3671 0.061 Uiso 1 calc R . .
C54 C 1.1976(5) 0.3714(4) 0.3167(4) 0.0473(18) Uani 1 d . . .
C55 C 1.1641(5) 0.3296(4) 0.2615(4) 0.0460(17) Uani 1 d . . .
H55A H 1.1945 0.2835 0.2525 0.055 Uiso 1 calc R . .
C56 C 1.0844(5) 0.3556(4) 0.2184(3) 0.0434(17) Uani 1 d . . .
H56A H 1.0633 0.3277 0.1795 0.052 Uiso 1 calc R . .
C57 C 1.3198(7) 0.2853(6) 0.3513(5) 0.093(3) Uani 1 d . . .
H57A H 1.3711 0.2758 0.3873 0.140 Uiso 1 calc R . .
H57B H 1.3469 0.2907 0.3098 0.140 Uiso 1 calc R . .
H57C H 1.2750 0.2426 0.3478 0.140 Uiso 1 calc R . .
O6 O 0.5793(4) 0.2010(3) -0.0137(3) 0.0599(14) Uani 1 d . . .
C61 C 0.7512(4) 0.3704(3) 0.0867(3) 0.0274(13) Uani 1 d . . .
C62 C 0.7211(5) 0.3783(4) 0.0192(3) 0.0367(15) Uani 1 d . . .
H62A H 0.7405 0.4215 -0.0034 0.044 Uiso 1 calc R . .
C63 C 0.6631(5) 0.3238(4) -0.0154(3) 0.0443(17) Uani 1 d . . .
H63A H 0.6429 0.3306 -0.0612 0.053 Uiso 1 calc R . .
C64 C 0.6346(4) 0.2601(4) 0.0161(3) 0.0384(16) Uani 1 d . . .
C65 C 0.6629(5) 0.2520(4) 0.0837(4) 0.0461(18) Uani 1 d . . .
H65A H 0.6433 0.2086 0.1060 0.055 Uiso 1 calc R . .
C66 C 0.7197(5) 0.3070(3) 0.1190(3) 0.0370(15) Uani 1 d . . .
H66A H 0.7370 0.3013 0.1652 0.044 Uiso 1 calc R . .
C67 C 0.5720(7) 0.1965(6) -0.0838(4) 0.085(3) Uani 1 d . . .
H67A H 0.5317 0.1532 -0.0993 0.127 Uiso 1 calc R . .
H67B H 0.6357 0.1898 -0.0970 0.127 Uiso 1 calc R . .
H67C H 0.5435 0.2433 -0.1032 0.127 Uiso 1 calc R . .
C1S C 0.6397(17) 0.9106(13) -0.0331(11) 0.121(7) Uiso 0.594(5) d PD A 1
Cl1S Cl 0.5778(8) 0.9175(5) -0.1136(4) 0.172(2) Uani 0.594(5) d PD A 1
Cl2S Cl 0.7039(7) 0.9950(5) -0.0147(4) 0.172(2) Uani 0.594(5) d PD A 1
C2S C 0.515(2) 0.925(2) -0.085(2) 0.121(7) Uiso 0.272(5) d PD B 2
Cl3S Cl 0.4387(17) 0.9814(11) -0.1374(8) 0.172(2) Uani 0.272(5) d PD B 2
Cl4S Cl 0.6268(15) 0.9649(11) -0.0684(8) 0.172(2) Uani 0.272(5) d PD B 2
C3S C 0.408(6) 0.961(5) -0.144(4) 0.121(7) Uiso 0.134(5) d PD C 3
Cl5S Cl 0.430(3) 1.0379(18) -0.1952(15) 0.172(2) Uani 0.134(5) d PD C 3
Cl6S Cl 0.304(3) 0.9146(18) -0.1774(15) 0.172(2) Uani 0.134(5) d PD C 3
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_3
_geom_angle_publ_flag
Mo2 Mo1 N5 94.13(13) . y
Mo2 Mo1 N1 94.21(12) . y
N5 Mo1 N1 168.12(17) . y
Mo2 Mo1 N3 92.04(12) . y
N5 Mo1 N3 93.53(17) . y
N1 Mo1 N3 94.61(17) . y
Mo2 Mo1 O7 90.91(9) . y
N5 Mo1 O7 85.10(16) . y
N1 Mo1 O7 86.32(15) . y
N3 Mo1 O7 176.83(15) . y
Mo1 Mo2 O8 93.13(10) . y
Mo1 Mo2 N4 93.53(12) . y
O8 Mo2 N4 173.24(15) . y
Mo1 Mo2 N2 91.31(12) . y
O8 Mo2 N2 85.57(15) . y
N4 Mo2 N2 95.41(17) . y
Mo1 Mo2 N6 91.24(12) . y
O8 Mo2 N6 84.82(15) . y
N4 Mo2 N6 93.90(16) . y
N2 Mo2 N6 170.18(16) . y
C1 N1 C11 120.7(5) . ?
C1 N1 Mo1 116.3(4) . ?
C11 N1 Mo1 122.6(3) . ?
C1 N2 C21 117.6(5) . ?
C1 N2 Mo2 117.4(4) . ?
C21 N2 Mo2 121.7(3) . ?
C2 N3 C31 117.9(4) . ?
C2 N3 Mo1 117.9(4) . ?
C31 N3 Mo1 123.7(3) . ?
C2 N4 C41 117.3(4) . ?
C2 N4 Mo2 116.3(3) . ?
C41 N4 Mo2 126.5(3) . ?
C3 N5 C51 120.2(5) . ?
C3 N5 Mo1 116.6(4) . ?
C51 N5 Mo1 121.6(3) . ?
C3 N6 C61 117.5(5) . ?
C3 N6 Mo2 116.7(4) . ?
C61 N6 Mo2 125.2(4) . ?
N1 C1 N2 120.3(5) . ?
N3 C2 N4 120.2(5) . ?
N5 C3 N6 120.8(5) . ?
O8 C4 O7 124.1(5) . ?
O8 C4 C4 117.2(6) 3_765 ?
O7 C4 C4 118.7(6) 3_765 ?
C4 O7 Mo1 116.1(3) . ?
C4 O8 Mo2 115.7(3) . ?
C14 O1 C17 117.2(5) . ?
C12 C11 C16 118.9(5) . ?
C12 C11 N1 123.2(5) . ?
C16 C11 N1 117.9(5) . ?
C11 C12 C13 120.2(5) . ?
C14 C13 C12 120.6(5) . ?
O1 C14 C15 115.7(5) . ?
O1 C14 C13 125.2(5) . ?
C15 C14 C13 119.1(5) . ?
C16 C15 C14 120.5(5) . ?
C15 C16 C11 120.7(5) . ?
C27 O2 C24 118.7(6) . ?
C26 C21 C22 117.7(5) . ?
C26 C21 N2 120.6(5) . ?
C22 C21 N2 121.6(5) . ?
C23 C22 C21 121.3(6) . ?
C24 C23 C22 119.5(6) . ?
C25 C24 C23 120.6(6) . ?
C25 C24 O2 124.8(6) . ?
C23 C24 O2 114.7(6) . ?
C24 C25 C26 119.8(6) . ?
C21 C26 C25 121.1(6) . ?
C34 O3 C37 116.8(5) . ?
C36 C31 C32 118.8(5) . ?
C36 C31 N3 122.3(5) . ?
C32 C31 N3 118.8(5) . ?
C33 C32 C31 120.8(5) . ?
C34 C33 C32 119.5(6) . ?
C35 C34 O3 116.7(6) . ?
C35 C34 C33 119.9(6) . ?
O3 C34 C33 123.4(6) . ?
C34 C35 C36 120.4(6) . ?
C31 C36 C35 120.6(6) . ?
C44 O4 C47 117.9(5) . ?
C42 C41 C46 117.6(5) . ?
C42 C41 N4 119.6(5) . ?
C46 C41 N4 122.8(5) . ?
C41 C42 C43 122.2(6) . ?
C44 C43 C42 119.4(6) . ?
C43 C44 O4 125.3(6) . ?
C43 C44 C45 119.1(6) . ?
O4 C44 C45 115.6(6) . ?
C44 C45 C46 121.2(6) . ?
C41 C46 C45 120.4(6) . ?
C57 O5 C54 116.8(7) . ?
C56 C51 C52 117.6(6) . ?
C56 C51 N5 124.0(5) . ?
C52 C51 N5 118.4(5) . ?
C53 C52 C51 121.5(6) . ?
C52 C53 C54 120.3(6) . ?
C55 C54 O5 124.5(6) . ?
C55 C54 C53 119.7(6) . ?
O5 C54 C53 115.7(6) . ?
C54 C55 C56 120.0(6) . ?
C51 C56 C55 120.8(6) . ?
C64 O6 C67 116.5(6) . ?
C62 C61 C66 118.1(5) . ?
C62 C61 N6 119.2(5) . ?
C66 C61 N6 122.6(5) . ?
C61 C62 C63 121.1(6) . ?
C64 C63 C62 120.7(6) . ?
C63 C64 O6 125.7(6) . ?
C63 C64 C65 118.8(6) . ?
O6 C64 C65 115.6(6) . ?
C64 C65 C66 120.9(6) . ?
C65 C66 C61 120.4(6) . ?
Cl2S C1S Cl1S 108.8(13) . ?
Cl4S C2S Cl3S 112(2) . ?
Cl6S C3S Cl5S 110(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 Mo2 2.0900(7) . y
Mo1 N5 2.119(4) . y
Mo1 N1 2.130(4) . y
Mo1 N3 2.137(4) . y
Mo1 O7 2.145(3) . y
Mo2 O8 2.115(3) . y
Mo2 N4 2.135(4) . y
Mo2 N2 2.155(4) . y
Mo2 N6 2.168(5) . y
N1 C1 1.320(7) . ?
N1 C11 1.431(7) . ?
N2 C1 1.327(7) . ?
N2 C21 1.421(7) . ?
N3 C2 1.318(7) . ?
N3 C31 1.430(7) . ?
N4 C2 1.335(7) . ?
N4 C41 1.425(7) . ?
N5 C3 1.314(7) . ?
N5 C51 1.431(7) . ?
N6 C3 1.323(7) . ?
N6 C61 1.435(7) . ?
C4 O8 1.266(6) . ?
C4 O7 1.272(6) . ?
C4 C4 1.508(11) 3_765 ?
O1 C14 1.373(7) . ?
O1 C17 1.421(7) . ?
C11 C12 1.385(8) . ?
C11 C16 1.395(8) . ?
C12 C13 1.391(8) . ?
C13 C14 1.386(8) . ?
C14 C15 1.386(8) . ?
C15 C16 1.377(8) . ?
O2 C27 1.357(8) . ?
O2 C24 1.395(8) . ?
C21 C26 1.372(8) . ?
C21 C22 1.402(8) . ?
C22 C23 1.378(9) . ?
C23 C24 1.373(10) . ?
C24 C25 1.364(9) . ?
C25 C26 1.397(8) . ?
O3 C34 1.371(7) . ?
O3 C37 1.429(9) . ?
C31 C36 1.372(8) . ?
C31 C32 1.389(8) . ?
C32 C33 1.384(8) . ?
C33 C34 1.380(9) . ?
C34 C35 1.370(9) . ?
C35 C36 1.382(9) . ?
O4 C44 1.378(8) . ?
O4 C47 1.400(8) . ?
C41 C42 1.382(8) . ?
C41 C46 1.383(8) . ?
C42 C43 1.390(8) . ?
C43 C44 1.368(9) . ?
C44 C45 1.383(9) . ?
C45 C46 1.384(9) . ?
O5 C57 1.335(11) . ?
O5 C54 1.383(8) . ?
C51 C56 1.386(9) . ?
C51 C52 1.393(8) . ?
C52 C53 1.369(9) . ?
C53 C54 1.385(10) . ?
C54 C55 1.365(10) . ?
C55 C56 1.401(9) . ?
O6 C64 1.379(7) . ?
O6 C67 1.409(10) . ?
C61 C62 1.382(8) . ?
C61 C66 1.385(8) . ?
C62 C63 1.382(9) . ?
C63 C64 1.367(9) . ?
C64 C65 1.380(10) . ?
C65 C66 1.384(9) . ?
C1S Cl2S 1.74(2) . ?
C1S Cl1S 1.75(2) . ?
C2S Cl4S 1.70(3) . ?
C2S Cl3S 1.71(3) . ?
C3S Cl6S 1.73(3) . ?
C3S Cl5S 1.73(3) . ?
