#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:00:46 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232797 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/81/4348152.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_4348152
loop_
_publ_author_name
'Zhu, Guang Yuan'
'Meng, Miao'
'Tan, Ying Ning'
'Xiao, Xuan'
'Liu, Chun Y.'
_publ_section_title
;
 Electronic Coupling between Two Covalently Bonded Dimolybdenum Units
 Bridged by a Naphthalene Group.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6315
_journal_page_last               6322
_journal_paper_doi               10.1021/acs.inorgchem.6b01021
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
'C102 H96 Mo4 N12 O14 S2, 1.6(C H2 Cl2), 0.4(C Cl2)'
_chemical_formula_sum            'C104 H102 Cl4 Mo4 N12 O14 S2'
_chemical_formula_weight         2333.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-05-04
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                105.374(3)
_cell_angle_beta                 98.551(3)
_cell_angle_gamma                96.329(3)
_cell_formula_units_Z            1
_cell_length_a                   12.4999(3)
_cell_length_b                   14.1504(5)
_cell_length_c                   15.5088(7)
_cell_measurement_reflns_used    6491
_cell_measurement_temperature    173.01(10)
_cell_measurement_theta_max      62.7400
_cell_measurement_theta_min      3.7300
_cell_volume                     2583.19(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      173.01(10)
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   36.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.1184   57.0000 -120.0000 86

#__ type_ start__ end____ width___ exp.time_
  2 omega -101.00  -75.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.1184  -57.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -32.00   61.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       33.1184  -77.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
  4 omega    4.00   98.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       33.1184   77.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega   50.00  109.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       33.1184  178.0000   30.0000 59

#__ type_ start__ end____ width___ exp.time_
  6 omega   71.00  150.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000   30.0000 -150.0000 79

#__ type_ start__ end____ width___ exp.time_
  7 omega   19.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -89.0000  -46.1153 79

#__ type_ start__ end____ width___ exp.time_
  8 omega   79.00  106.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -92.0000  160.7324 27

#__ type_ start__ end____ width___ exp.time_
  9 omega   23.00   72.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -45.0000   60.0000 49

#__ type_ start__ end____ width___ exp.time_
 10 omega   19.00   69.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -30.0000  -30.0000 50

#__ type_ start__ end____ width___ exp.time_
 11 omega   33.00   68.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -30.0000  -90.0000 35

#__ type_ start__ end____ width___ exp.time_
 12 omega   27.00   67.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -30.0000 -150.0000 40

#__ type_ start__ end____ width___ exp.time_
 13 omega   35.00   95.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -91.0000   26.6249 60

#__ type_ start__ end____ width___ exp.time_
 14 omega   32.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -45.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 15 omega   18.00  152.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000    0.0000 -180.0000 134

#__ type_ start__ end____ width___ exp.time_
 16 omega   19.00  114.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -92.0000   83.2019 95

#__ type_ start__ end____ width___ exp.time_
 17 omega   20.00   68.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -92.0000  160.7324 48

#__ type_ start__ end____ width___ exp.time_
 18 omega   41.00  106.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -61.0000  150.0000 65

#__ type_ start__ end____ width___ exp.time_
 19 omega   30.00   61.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000 -111.0000  150.0000 31

#__ type_ start__ end____ width___ exp.time_
 20 omega   20.00   51.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -30.0000 -180.0000 31

#__ type_ start__ end____ width___ exp.time_
 21 omega   44.00   99.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -93.0000  -92.1255 55
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0053571000
_diffrn_orient_matrix_UB_12      -0.1103218000
_diffrn_orient_matrix_UB_13      -0.0509751000
_diffrn_orient_matrix_UB_21      0.0262220000
_diffrn_orient_matrix_UB_22      -0.0235540000
_diffrn_orient_matrix_UB_23      0.0916003000
_diffrn_orient_matrix_UB_31      -0.1233247000
_diffrn_orient_matrix_UB_32      -0.0185775000
_diffrn_orient_matrix_UB_33      0.0017742000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15115
_diffrn_reflns_theta_full        62.69
_diffrn_reflns_theta_max         62.69
_diffrn_reflns_theta_min         3.28
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.770
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             1190
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.317
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         8157
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1057P)²+3.4887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1710
_reflns_number_gt                6762
_reflns_number_total             8157
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01021_si_002.cif
_cod_data_source_block           OS-naph-OS
_cod_original_cell_volume        2583.20(16)
_cod_database_code               4348152
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1SA,H1SB} of C1S, {H2SA,H2SB} of C2S, {H4SA,H4SB} of C4S,
   {H5SA,H5SB} of C5S, {H22A,H22B} of C22
 At 1.5 times of:
  All C(H,H,H) groups, {H27A,H27C} of C27
2. Restrained distances
 C1S-Cl1 = C1S-Cl2 = C2S-Cl3 = C2S-Cl4 = C3S-Cl5 = C3S-Cl6 = C4S-Cl7 = C4S-Cl8
 1.78 with sigma of 0.02
 C5S-Cl9 = C5S-Cl10
 1.78 with sigma of 0.02
 Cl1-Cl2 = Cl3-Cl4 = Cl5-Cl6 = Cl7-Cl8 = Cl9-Cl10
 2.78 with sigma of 0.02
 O2-C27 = O2A-C27A
 1.42 with sigma of 0.02
 C24-O2 = C24-O2A
 1.35 with sigma of 0.02
 C24-C27 \\sim C24-C27A
 with sigma of 0.02
3. Others
 Sof(O2A)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(1)
 Sof(O2)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(1)
 Fixed Sof: Cl1(0.2) C1S(0.2) H1SA(0.2) H1SB(0.2) Cl2(0.2) Cl3(0.2) C2S(0.2)
 H2SA(0.2) H2SB(0.2) Cl4(0.2) Cl5(0.2) C3S(0.2) Cl6(0.2) Cl7(0.2) C4S(0.2)
 H4SA(0.2) H4SB(0.2) Cl8(0.2) Cl9(0.2) C5S(0.2) H5SA(0.2) H5SB(0.2) Cl10(0.2)
4.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C1S(H1SA,H1SB), C2S(H2SA,H2SB), C4S(H4SA,H4SB), C5S(H5SA,H5SB)
4.b Me refined with riding coordinates:
 C17(H17A,H17B,H17C), C27(H27A,H27B,H27C), C27A(H27D,H27E,H27F), C37(H37A,H37B,
 H37C), C47(H47A,H47B,H47C), C57(H57A,H57B,H57C), C67(H67A,H67B,H67C)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3A), C6(H6A), C7(H7A), C9(H9A), C12(H12A), C13(H13A),
 C15(H15A), C16(H16A), C25(H25A), C26(H26A), C32(H32A), C33(H33A), C35(H35A),
 C36(H36A), C42(H42A), C43(H43A), C45(H45A), C46(H46A), C52(H52A), C53(H53A),
 C55(H55A), C56(H56A), C62(H62A), C63(H63A), C65(H65A), C66(H66A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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 0.17089(3) 0.52451(3) 0.33159(3) 0.03755(16) Uani 1 1 d . . .
Mo2 Mo 0.22496(3) 0.63319(3) 0.27158(3) 0.03782(16) Uani 1 1 d . . .
S1 S 0.06062(12) 0.63021(10) 0.42267(11) 0.0501(4) Uani 1 1 d . . .
N1 N 0.3034(4) 0.5764(4) 0.4475(3) 0.0442(11) Uani 1 1 d . . .
N2 N 0.3610(4) 0.6979(4) 0.3829(3) 0.0463(11) Uani 1 1 d . . .
N3 N 0.2598(4) 0.4190(3) 0.2581(3) 0.0408(10) Uani 1 1 d . . .
N4 N 0.3172(4) 0.5380(3) 0.1930(3) 0.0376(9) Uani 1 1 d . . .
N5 N 0.0255(4) 0.4671(3) 0.2261(3) 0.0412(10) Uani 1 1 d . . .
N6 N 0.0867(4) 0.5866(3) 0.1615(3) 0.0417(10) Uani 1 1 d . . .
O8 O 0.1399(3) 0.7449(3) 0.3331(3) 0.0459(9) Uani 1 1 d . . .
C1 C 0.3708(5) 0.6576(5) 0.4514(4) 0.0502(14) Uani 1 1 d . . .
H1A H 0.4264 0.6870 0.5036 0.060 Uiso 1 1 calc R . .
C2 C 0.3122(4) 0.4462(4) 0.1988(4) 0.0415(12) Uani 1 1 d . . .
H2A H 0.3465 0.3998 0.1602 0.050 Uiso 1 1 calc R . .
C3 C 0.0125(5) 0.5135(4) 0.1627(4) 0.0453(13) Uani 1 1 d . . .
H3A H -0.0518 0.4937 0.1169 0.054 Uiso 1 1 calc R . .
C4 C 0.0822(5) 0.7361(4) 0.3906(4) 0.0454(13) Uani 1 1 d . . .
C5 C 0.0365(5) 0.8241(4) 0.4363(4) 0.0469(13) Uani 1 1 d . . .
C6 C -0.0288(5) 0.8220(4) 0.5035(4) 0.0465(13) Uani 1 1 d . . .
H6A H -0.0507 0.7609 0.5153 0.056 Uiso 1 1 calc R . .
C7 C 0.0631(5) 0.9127(4) 0.4181(5) 0.0528(14) Uani 1 1 d . . .
H7A H 0.1046 0.9144 0.3717 0.063 Uiso 1 1 calc R . .
C8 C 0.0310(5) 1.0011(4) 0.4657(4) 0.0480(13) Uani 1 1 d . . .
C9 C 0.0605(5) 1.0933(4) 0.4486(5) 0.0525(15) Uani 1 1 d . . .
H9A H 0.1030 1.0962 0.4032 0.063 Uiso 1 1 calc R . .
C11 C 0.3152(5) 0.5340(5) 0.5203(4) 0.0486(14) Uani 1 1 d . . .
C12 C 0.4159(5) 0.5352(6) 0.5730(5) 0.070(2) Uani 1 1 d . . .
H12A H 0.4800 0.5692 0.5620 0.083 Uiso 1 1 calc R . .
C13 C 0.4257(6) 0.4887(7) 0.6406(5) 0.078(2) Uani 1 1 d . . .
H13A H 0.4955 0.4916 0.6760 0.094 Uiso 1 1 calc R . .
C14 C 0.3322(6) 0.4371(7) 0.6571(5) 0.0688(19) Uani 1 1 d . . .
C15 C 0.2319(5) 0.4340(5) 0.6052(4) 0.0563(15) Uani 1 1 d . . .
H15A H 0.1679 0.3991 0.6156 0.068 Uiso 1 1 calc R . .
C16 C 0.2244(5) 0.4816(5) 0.5379(4) 0.0524(14) Uani 1 1 d . . .
H16A H 0.1545 0.4784 0.5024 0.063 Uiso 1 1 calc R . .
O1 O 0.3490(5) 0.3937(5) 0.7260(4) 0.0879(17) Uani 1 1 d . . .
C17 C 0.2595(8) 0.3319(9) 0.7361(7) 0.103(3) Uani 1 1 d . . .
H17A H 0.2810 0.3056 0.7874 0.154 Uiso 1 1 calc R . .
H17B H 0.2351 0.2769 0.6803 0.154 Uiso 1 1 calc R . .
H17C H 0.1996 0.3700 0.7477 0.154 Uiso 1 1 calc R . .
C21 C 0.4340(5) 0.7850(5) 0.3891(4) 0.0540(16) Uani 1 1 d . . .
C22 C 0.5435(6) 0.7973(7) 0.4226(5) 0.084(3) Uani 1 1 d . B .
H22A H 0.5739 0.7422 0.3852 0.101 Uiso 1 1 calc R . .
H22B H 0.5524 0.7905 0.4850 0.101 Uiso 1 1 calc R . .
C23 C 0.6103(7) 0.8907(9) 0.4263(6) 0.097(3) Uani 1 1 d . . .
H23A H 0.6862 0.9019 0.4516 0.117 Uiso 1 1 calc R A 2
C24 C 0.5673(9) 0.9615(6) 0.3949(6) 0.090(3) Uani 1 1 d D B .
C25 C 0.4606(8) 0.9455(6) 0.3600(7) 0.091(3) Uani 1 1 d . . .
H25A H 0.4300 0.9942 0.3365 0.109 Uiso 1 1 calc R B .
C26 C 0.3928(7) 0.8592(5) 0.3570(6) 0.072(2) Uani 1 1 d . B .
H26A H 0.3168 0.8509 0.3327 0.087 Uiso 1 1 calc R . .
O2 O 0.6186(5) 1.0551(5) 0.3944(5) 0.071(3) Uani 0.718(17) 1 d PD B 1
C27 C 0.7250(7) 1.0832(7) 0.4465(8) 0.065(3) Uani 0.718(17) 1 d PD B 1
H27A H 0.7561 1.1484 0.4430 0.097 Uiso 0.718(17) 1 calc PR B 1
H27B H 0.7709 1.0341 0.4229 0.078 Uiso 0.718(17) 1 calc PR B 1
H27C H 0.7222 1.0866 0.5101 0.097 Uiso 0.718(17) 1 calc PR B 1
O2A O 0.6804(12) 1.0093(13) 0.4218(12) 0.066(7) Uiso 0.282(17) 1 d PD B 2
C27A C 0.677(3) 1.1047(17) 0.403(3) 0.096(11) Uiso 0.282(17) 1 d PD B 2
H27D H 0.7519 1.1401 0.4139 0.144 Uiso 0.282(17) 1 calc PR B 2
H27E H 0.6350 1.1441 0.4440 0.144 Uiso 0.282(17) 1 calc PR B 2
H27F H 0.6421 1.0940 0.3400 0.144 Uiso 0.282(17) 1 calc PR B 2
C31 C 0.2547(5) 0.3187(4) 0.2611(4) 0.0412(12) Uani 1 1 d . . .
C32 C 0.2150(5) 0.2409(4) 0.1833(4) 0.0517(14) Uani 1 1 d . . .
H32A H 0.1931 0.2545 0.1270 0.062 Uiso 1 1 calc R . .
C33 C 0.2065(6) 0.1424(4) 0.1863(4) 0.0564(15) Uani 1 1 d . . .
H33A H 0.1791 0.0897 0.1323 0.068 Uiso 1 1 calc R . .
C34 C 0.2379(6) 0.1219(4) 0.2677(4) 0.0545(15) Uani 1 1 d . . .
C35 C 0.2788(5) 0.2006(4) 0.3455(4) 0.0544(14) Uani 1 1 d . . .
H35A H 0.3015 0.1873 0.4017 0.065 Uiso 1 1 calc R . .
C36 C 0.2870(5) 0.2972(4) 0.3426(4) 0.0479(13) Uani 1 1 d . . .
H36A H 0.3149 0.3498 0.3967 0.057 Uiso 1 1 calc R . .
O3 O 0.2294(5) 0.0279(3) 0.2779(3) 0.0692(13) Uani 1 1 d . . .
C37 C 0.1842(9) -0.0519(5) 0.1994(6) 0.086(3) Uani 1 1 d . . .
H37A H 0.1819 -0.1146 0.2152 0.129 Uiso 1 1 calc R . .
H37B H 0.2298 -0.0527 0.1530 0.129 Uiso 1 1 calc R . .
H37C H 0.1098 -0.0436 0.1756 0.129 Uiso 1 1 calc R . .
C41 C 0.3661(4) 0.5670(4) 0.1252(4) 0.0396(11) Uani 1 1 d . . .
C42 C 0.3444(5) 0.5115(4) 0.0347(4) 0.0438(12) Uani 1 1 d . . .
H42A H 0.2980 0.4491 0.0165 0.053 Uiso 1 1 calc R . .
C43 C 0.3896(5) 0.5461(4) -0.0296(4) 0.0469(13) Uani 1 1 d . . .
H43A H 0.3749 0.5069 -0.0914 0.056 Uiso 1 1 calc R . .
C44 C 0.4567(5) 0.6383(4) -0.0041(4) 0.0480(13) Uani 1 1 d . . .
C45 C 0.4768(5) 0.6941(4) 0.0855(5) 0.0545(15) Uani 1 1 d . . .
H45A H 0.5208 0.7577 0.1035 0.065 Uiso 1 1 calc R . .
C46 C 0.4331(5) 0.6581(4) 0.1497(4) 0.0484(13) Uani 1 1 d . . .
H46A H 0.4494 0.6966 0.2117 0.058 Uiso 1 1 calc R . .
O4 O 0.4981(4) 0.6661(3) -0.0724(3) 0.0612(11) Uani 1 1 d . . .
C47 C 0.5683(8) 0.7599(6) -0.0453(7) 0.084(3) Uani 1 1 d . . .
H47A H 0.5927 0.7733 -0.0987 0.126 Uiso 1 1 calc R . .
H47B H 0.6320 0.7584 -0.0008 0.126 Uiso 1 1 calc R . .
H47C H 0.5281 0.8122 -0.0179 0.126 Uiso 1 1 calc R . .
C51 C -0.0622(4) 0.4000(4) 0.2354(4) 0.0447(13) Uani 1 1 d . . .
C52 C -0.1702(6) 0.3967(5) 0.1990(5) 0.0593(16) Uani 1 1 d . . .
H52A H -0.1877 0.4366 0.1600 0.071 Uiso 1 1 calc R . .
C53 C -0.2539(5) 0.3375(5) 0.2174(5) 0.0664(18) Uani 1 1 d . . .
H53A H -0.3278 0.3374 0.1916 0.080 Uiso 1 1 calc R . .
C54 C -0.2300(6) 0.2787(5) 0.2730(5) 0.0670(19) Uani 1 1 d . . .
C55 C -0.1224(6) 0.2782(6) 0.3086(6) 0.073(2) Uani 1 1 d . . .
H55A H -0.1054 0.2368 0.3462 0.087 Uiso 1 1 calc R . .
C56 C -0.0389(6) 0.3380(5) 0.2897(5) 0.0629(17) Uani 1 1 d . . .
H56A H 0.0351 0.3366 0.3140 0.075 Uiso 1 1 calc R . .
O5 O -0.3082(5) 0.2190(5) 0.2976(5) 0.0939(19) Uani 1 1 d . . .
C57 C -0.4191(7) 0.2213(9) 0.2669(8) 0.113(4) Uani 1 1 d . . .
H57A H -0.4649 0.1771 0.2906 0.169 Uiso 1 1 calc R . .
H57B H -0.4353 0.1993 0.2002 0.169 Uiso 1 1 calc R . .
H57C H -0.4344 0.2892 0.2885 0.169 Uiso 1 1 calc R . .
C61 C 0.0602(5) 0.6477(4) 0.1053(4) 0.0458(13) Uani 1 1 d . . .
C62 C -0.0369(6) 0.6860(6) 0.1003(5) 0.0664(18) Uani 1 1 d . . .
H62A H -0.0917 0.6639 0.1299 0.080 Uiso 1 1 calc R . .
C63 C -0.0576(6) 0.7547(6) 0.0543(6) 0.073(2) Uani 1 1 d . . .
H63A H -0.1255 0.7790 0.0523 0.087 Uiso 1 1 calc R . .
C64 C 0.0211(6) 0.7882(5) 0.0109(5) 0.0585(16) Uani 1 1 d . . .
C65 C 0.1186(6) 0.7501(4) 0.0123(5) 0.0556(15) Uani 1 1 d . . .
H65A H 0.1719 0.7709 -0.0193 0.067 Uiso 1 1 calc R . .
C66 C 0.1386(5) 0.6809(4) 0.0602(4) 0.0511(14) Uani 1 1 d . . .
H66A H 0.2064 0.6563 0.0620 0.061 Uiso 1 1 calc R . .
O6 O -0.0027(5) 0.8620(4) -0.0274(4) 0.0747(14) Uani 1 1 d . . .
C67 C 0.0737(8) 0.8958(6) -0.0741(6) 0.082(2) Uani 1 1 d . . .
H67A H 0.0474 0.9484 -0.0979 0.123 Uiso 1 1 calc R . .
H67B H 0.0831 0.8407 -0.1246 0.123 Uiso 1 1 calc R . .
H67C H 0.1440 0.9222 -0.0324 0.123 Uiso 1 1 calc R . .
Cl1 Cl 0.677(13) 0.956(14) 0.117(6) 1.1(3) Uiso 0.20 1 d PD C 1
C1S C 0.746(3) 0.999(3) 0.232(3) 0.089(12) Uiso 0.20 1 d PD C 1
H1SA H 0.7759 1.0705 0.2482 0.107 Uiso 0.20 1 calc PR C 1
H1SB H 0.6962 0.9886 0.2736 0.107 Uiso 0.20 1 calc PR C 1
Cl2 Cl 0.8518(10) 0.9284(8) 0.2373(9) 0.079(3) Uiso 0.20 1 d PD C 1
Cl3 Cl 0.7193(11) 0.8678(10) 0.2004(10) 0.106(4) Uiso 0.20 1 d PD D 2
C2S C 0.8401(17) 0.9155(16) 0.2721(17) 0.039(6) Uiso 0.20 1 d PD D 2
H2SA H 0.8879 0.8639 0.2687 0.047 Uiso 0.20 1 calc PR D 2
H2SB H 0.8276 0.9382 0.3354 0.047 Uiso 0.20 1 calc PR D 2
Cl4 Cl 0.9012(13) 1.0119(12) 0.2430(13) 0.128(5) Uiso 0.20 1 d PD D 2
Cl5 Cl 0.6839(13) 0.9749(12) 0.1233(10) 0.099(4) Uiso 0.20 1 d PD E 3
C3S C 0.580(5) 1.034(7) 0.081(3) 0.17(3) Uiso 0.20 1 d PD E 3
Cl6 Cl 0.6187(12) 1.0303(11) -0.0252(10) 0.109(4) Uiso 0.20 1 d PD E 3
Cl7 Cl 0.4905(10) 1.0018(9) 0.1102(9) 0.095(3) Uiso 0.20 1 d PD F 4
C4S C 0.6247(18) 1.0265(19) 0.0806(17) 0.028(5) Uiso 0.20 1 d PD F 4
H4SA H 0.6487 1.0982 0.0903 0.034 Uiso 0.20 1 calc PR F 4
H4SB H 0.6268 0.9893 0.0172 0.034 Uiso 0.20 1 calc PR F 4
Cl8 Cl 0.704(3) 0.979(8) 0.164(6) 0.45(6) Uiso 0.20 1 d PD F 4
Cl9 Cl 0.6524(12) 1.0059(11) 0.1054(10) 0.091(3) Uiso 0.20 1 d PD G 5
C5S C 0.679(3) 0.976(4) 0.209(2) 0.091(13) Uiso 0.20 1 d PD G 5
H5SA H 0.6179 0.9287 0.2143 0.109 Uiso 0.20 1 calc PR G 5
H5SB H 0.6910 1.0364 0.2613 0.109 Uiso 0.20 1 calc PR G 5
Cl10 Cl 0.8001(14) 0.9215(11) 0.2046(11) 0.114(4) Uiso 0.20 1 d PD G 5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
Mo2 Mo1 S1 94.04(4) . .
Mo2 Mo1 N1 93.31(13) . .
Mo2 Mo1 N3 92.50(12) . .
Mo2 Mo1 N5 92.59(13) . .
N1 Mo1 S1 87.57(13) . .
N1 Mo1 N5 173.04(17) . .
N3 Mo1 S1 173.45(13) . .
N3 Mo1 N1 92.52(18) . .
N3 Mo1 N5 90.91(17) . .
N5 Mo1 S1 88.34(13) . .
Mo1 Mo2 N2 92.25(14) . .
Mo1 Mo2 N4 92.49(12) . .
Mo1 Mo2 N6 92.72(13) . .
Mo1 Mo2 O8 98.41(11) . .
N4 Mo2 N2 93.95(17) . .
N4 Mo2 N6 90.49(17) . .
N6 Mo2 N2 173.19(18) . .
O8 Mo2 N2 87.81(17) . .
O8 Mo2 N4 168.89(16) . .
O8 Mo2 N6 86.85(17) . .
C4 S1 Mo1 101.4(2) . .
C1 N1 Mo1 116.3(4) . .
C1 N1 C11 120.0(5) . .
C11 N1 Mo1 123.5(4) . .
C1 N2 Mo2 117.4(4) . .
C1 N2 C21 119.3(5) . .
C21 N2 Mo2 123.1(4) . .
C2 N3 Mo1 116.9(4) . .
C2 N3 C31 118.2(4) . .
C31 N3 Mo1 124.4(3) . .
C2 N4 Mo2 117.8(4) . .
C2 N4 C41 121.0(4) . .
C41 N4 Mo2 120.3(3) . .
C3 N5 Mo1 116.0(4) . .
C3 N5 C51 120.6(5) . .
C51 N5 Mo1 121.9(4) . .
C3 N6 Mo2 117.2(4) . .
C3 N6 C61 119.5(5) . .
C61 N6 Mo2 121.0(3) . .
C4 O8 Mo2 123.1(4) . .
N1 C1 N2 120.5(5) . .
N3 C2 N4 120.0(5) . .
N6 C3 N5 121.4(5) . .
O8 C4 S1 123.0(4) . .
O8 C4 C5 117.8(5) . .
C5 C4 S1 119.1(4) . .
C6 C5 C4 122.0(5) . .
C7 C5 C4 119.6(5) . .
C7 C5 C6 118.3(5) . .
C9 C6 C5 120.9(5) 2_576 .
C5 C7 C8 122.2(6) . .
C7 C8 C8 119.1(7) . 2_576
C7 C8 C9 122.4(6) . .
C8 C8 C9 118.5(6) 2_576 .
C6 C9 C8 121.0(5) 2_576 .
C12 C11 N1 123.3(5) . .
C16 C11 N1 119.9(5) . .
C16 C11 C12 116.6(6) . .
C13 C12 C11 122.1(6) . .
C12 C13 C14 119.8(7) . .
C15 C14 C13 119.2(7) . .
O1 C14 C13 116.0(7) . .
O1 C14 C15 124.8(7) . .
C14 C15 C16 119.9(6) . .
C15 C16 C11 122.4(6) . .
C14 O1 C17 116.8(6) . .
C22 C21 N2 122.6(7) . .
C22 C21 C26 118.6(7) . .
C26 C21 N2 118.7(6) . .
C21 C22 C23 117.6(9) . .
C22 C23 O2A 173.4(10) . .
C24 C23 C22 122.1(8) . .
C24 C23 O2A 51.5(7) . .
C23 C24 O2 129.5(9) . .
C23 C24 O2A 81.5(10) . .
C25 C24 C23 118.6(8) . .
C25 C24 O2 111.9(10) . .
C25 C24 O2A 159.8(12) . .
O2 C24 O2A 48.1(7) . .
C24 C25 C26 121.6(10) . .
C21 C26 C25 121.3(8) . .
C27 O2 C24 113.6(8) . .
C24 O2A C23 47.0(7) . .
C24 O2A C27A 103.6(16) . .
C27A O2A C23 150.4(17) . .
C32 C31 N3 120.6(5) . .
C32 C31 C36 118.6(5) . .
C36 C31 N3 120.7(5) . .
C31 C32 C33 120.9(6) . .
C34 C33 C32 120.0(6) . .
C33 C34 C35 118.7(5) . .
O3 C34 C33 124.2(6) . .
O3 C34 C35 117.1(6) . .
C36 C35 C34 121.3(6) . .
C35 C36 C31 120.4(5) . .
C34 O3 C37 117.0(6) . .
C42 C41 N4 123.1(5) . .
C46 C41 N4 118.3(5) . .
C46 C41 C42 118.5(5) . .
C41 C42 C43 120.6(5) . .
C42 C43 C44 120.3(5) . .
C45 C44 C43 119.0(5) . .
O4 C44 C43 116.1(6) . .
O4 C44 C45 124.9(5) . .
C44 C45 C46 120.3(5) . .
C41 C46 C45 121.2(6) . .
C44 O4 C47 115.7(6) . .
C52 C51 N5 124.0(6) . .
C52 C51 C56 117.5(6) . .
C56 C51 N5 118.3(5) . .
C51 C52 C53 122.2(7) . .
C54 C53 C52 119.7(7) . .
C53 C54 C55 119.5(6) . .
C53 C54 O5 124.0(7) . .
C55 C54 O5 116.4(7) . .
C54 C55 C56 120.3(7) . .
C55 C56 C51 120.7(7) . .
C54 O5 C57 118.3(8) . .
C62 C61 N6 122.7(6) . .
C62 C61 C66 117.2(6) . .
C66 C61 N6 119.7(5) . .
C63 C62 C61 122.9(7) . .
C62 C63 C64 119.5(7) . .
C63 C64 C65 119.5(6) . .
O6 C64 C63 115.7(7) . .
O6 C64 C65 124.6(7) . .
C64 C65 C66 120.1(6) . .
C61 C66 C65 120.7(6) . .
C64 O6 C67 117.4(6) . .
Cl2 C1S Cl1 104.9(16) . .
Cl3 C2S Cl4 109.3(13) . .
Cl5 C3S Cl6 98.3(14) . .
Cl7 C4S Cl8 98.1(13) . .
Cl9 C5S Cl10 104.7(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Mo2 2.0987(6) .
Mo1 S1 2.4588(14) .
Mo1 N1 2.159(4) .
Mo1 N3 2.145(4) .
Mo1 N5 2.173(4) .
Mo2 N2 2.158(5) .
Mo2 N4 2.125(4) .
Mo2 N6 2.148(4) .
Mo2 O8 2.100(4) .
S1 C4 1.707(6) .
N1 C1 1.328(8) .
N1 C11 1.409(8) .
N2 C1 1.330(9) .
N2 C21 1.423(8) .
N3 C2 1.317(8) .
N3 C31 1.427(7) .
N4 C2 1.321(7) .
N4 C41 1.418(7) .
N5 C3 1.320(8) .
N5 C51 1.420(7) .
N6 C3 1.316(7) .
N6 C61 1.413(8) .
O8 C4 1.249(7) .
C4 C5 1.479(8) .
C5 C6 1.421(8) .
C5 C7 1.373(9) .
C6 C9 1.366(8) 2_576
C7 C8 1.407(9) .
C8 C8 1.412(12) 2_576
C8 C9 1.419(9) .
C9 C6 1.366(8) 2_576
C11 C12 1.392(9) .
C11 C16 1.389(9) .
C12 C13 1.375(11) .
C13 C14 1.401(11) .
C14 C15 1.376(10) .
C14 O1 1.368(10) .
C15 C16 1.382(10) .
O1 C17 1.396(11) .
C21 C22 1.364(11) .
C21 C26 1.392(11) .
C22 C23 1.466(13) .
C23 C24 1.353(15) .
C23 O2A 1.830(19) .
C24 C25 1.333(14) .
C24 O2 1.409(10) .
C24 O2A 1.448(15) .
C25 C26 1.394(10) .
O2 C27 1.405(11) .
O2A C27A 1.455(18) .
C31 C32 1.382(8) .
C31 C36 1.390(9) .
C32 C33 1.400(8) .
C33 C34 1.380(10) .
C34 C35 1.392(9) .
C34 O3 1.375(7) .
C35 C36 1.372(9) .
O3 C37 1.415(9) .
C41 C42 1.384(8) .
C41 C46 1.384(8) .
C42 C43 1.386(8) .
C43 C44 1.396(8) .
C44 C45 1.374(9) .
C44 O4 1.373(8) .
C45 C46 1.386(9) .
O4 C47 1.430(9) .
C51 C52 1.375(9) .
C51 C56 1.392(10) .
C52 C53 1.378(10) .
C53 C54 1.374(11) .
C54 C55 1.377(11) .
C54 O5 1.383(9) .
C55 C56 1.385(10) .
O5 C57 1.403(12) .
C61 C62 1.382(9) .
C61 C66 1.395(9) .
C62 C63 1.375(11) .
C63 C64 1.381(11) .
C64 C65 1.386(10) .
C64 O6 1.370(8) .
C65 C66 1.399(9) .
O6 C67 1.397(10) .
Cl1 C1S 1.77(2) .
C1S Cl2 1.747(19) .
Cl3 C2S 1.688(17) .
C2S Cl4 1.687(18) .
Cl5 C3S 1.75(2) .
C3S Cl6 1.77(2) .
Cl7 C4S 1.826(17) .
C4S Cl8 1.82(2) .
Cl9 C5S 1.76(2) .
C5S Cl10 1.77(2) .
