#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:09:21 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178937 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/66/4116645.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_4116645
loop_
_publ_author_name
'F. Albert Cotton'
'Evgeny V. Dikarev'
'Jiande Gu'
'Santiago Herrero'
'Barbara Modec'
_publ_section_title
;
 Mixed Chloride/Amine Complexes of Dimolybdenum(II,II). 5. Experimental
 and Theoretical Study of the Rotation Conformational Preferences of
 Mo2Cl4(R-py)4 (R-py = Substituted Pyridine) Molecules
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11758
_journal_page_last               11761
_journal_paper_doi               10.1021/ja992445x
_journal_volume                  121
_journal_year                    1999
_chemical_compound_source        synthesized
_chemical_formula_moiety
;
 Mo2 Cl4 (N C5 H4 (C (C H3)3))4, (C H3)2 C O
;
_chemical_formula_structural     '(D2)-Mo2Cl4(4-t-Bu-py)4, (CH3)2CO'
_chemical_formula_sum            'C39 H58 Cl4 Mo2 N4 O'
_chemical_formula_weight         932.57
_chemical_name_systematic
; 
 Bis(trans-dichloro-bis(4-tert-butylpyridine))-di-molybdenum (II),
 D2-isomer, acetone solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.282(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.092(1)
_cell_length_b                   10.2150(2)
_cell_length_c                   28.944(2)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.05
_cell_volume                     9522.4(8)
_computing_cell_refinement       'MADNES (Enraf-Nonius, 1989)'
_computing_data_collection       'MADNES (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROCOR (Kabsch, 1988)'
_computing_molecular_graphics    'SHELXTL V.5 (Siemens, 1994)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL V.5 (Siemens, 1994)'
_diffrn_ambient_temperature      213(2)
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            20495
_diffrn_reflns_theta_max         22.52
_diffrn_reflns_theta_min         2.26
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    none
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.102
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6137
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.127
_refine_ls_restrained_S_obs      1.104
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_obs          0.0401
_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)+(0.0477P)²+52.7557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1103
_refine_ls_wR_factor_obs         0.1028
_reflns_number_observed          5619
_reflns_number_total             6137
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja992445x.cif
_cod_data_source_block           JA992445X-178
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+52.7557P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+52.7557P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        9522.4(7)
_cod_database_code               4116645
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo1 Mo 0.105930(11) 0.36850(3) 0.063184(12) 0.02525(13) Uani 1 d . .
Mo2 Mo 0.132841(11) 0.54369(4) 0.098203(13) 0.02796(14) Uani 1 d . .
Cl1 Cl 0.03359(3) 0.38105(11) 0.06352(4) 0.0368(3) Uani 1 d . .
Cl2 Cl 0.16212(4) 0.24451(12) 0.04397(4) 0.0394(3) Uani 1 d . .
Cl3 Cl 0.08088(4) 0.63380(11) 0.13594(4) 0.0405(3) Uani 1 d . .
Cl4 Cl 0.20037(3) 0.55980(13) 0.08047(4) 0.0430(3) Uani 1 d . .
N1 N 0.09107(11) 0.4322(4) -0.01230(12) 0.0291(8) Uani 1 d . .
C1 C 0.05305(14) 0.4180(5) -0.0402(2) 0.0334(11) Uani 1 d . .
H1 H 0.03150(14) 0.3910(5) -0.0262(2) 0.040 Uiso 1 calc R .
C2 C 0.04371(14) 0.4406(5) -0.0883(2) 0.0345(11) Uani 1 d . .
H2 H 0.01647(14) 0.4272(5) -0.1061(2) 0.041 Uiso 1 calc R .
C3 C 0.07392(15) 0.4829(4) -0.1108(2) 0.0347(11) Uani 1 d . .
C4 C 0.1135(2) 0.5003(5) -0.0814(2) 0.0442(12) Uani 1 d . .
H4 H 0.1352(2) 0.5305(5) -0.0945(2) 0.053 Uiso 1 calc R .
C5 C 0.12087(14) 0.4737(5) -0.0336(2) 0.0394(12) Uani 1 d . .
H5 H 0.14793(14) 0.4850(5) -0.0150(2) 0.047 Uiso 1 calc R .
C6 C 0.0639(2) 0.5058(5) -0.1639(2) 0.0493(13) Uani 1 d D 1
C7 C 0.0327(4) 0.6155(12) -0.1792(5) 0.057(4) Uiso 0.50 d PD 1
H7A H 0.0087(4) 0.6008(12) -0.1659(5) 0.086 Uiso 0.50 calc PR 1
H7B H 0.0240(4) 0.6171(12) -0.2136(5) 0.086 Uiso 0.50 calc PR 1
H7C H 0.0454(4) 0.6986(12) -0.1679(5) 0.086 Uiso 0.50 calc PR 1
C8 C 0.0440(4) 0.3734(10) -0.1891(4) 0.053(3) Uiso 0.50 d PD 1
H8A H 0.0198(4) 0.3498(10) -0.1772(4) 0.079 Uiso 0.50 calc PR 1
H8B H 0.0644(4) 0.3035(10) -0.1821(4) 0.079 Uiso 0.50 calc PR 1
H8C H 0.0358(4) 0.3867(10) -0.2231(4) 0.079 Uiso 0.50 calc PR 1
C9 C 0.1006(4) 0.5314(16) -0.1849(5) 0.076(4) Uiso 0.50 d PD 1
H9A H 0.0911(4) 0.5449(16) -0.2189(5) 0.114 Uiso 0.50 calc PR 1
H9B H 0.1192(4) 0.4569(16) -0.1791(5) 0.114 Uiso 0.50 calc PR 1
H9C H 0.1151(4) 0.6090(16) -0.1705(5) 0.114 Uiso 0.50 calc PR 1
C6X C 0.0639(2) 0.5058(5) -0.1639(2) 0.990 Uiso 0.00 d PD 2
C7X C 0.0209(3) 0.5790(13) -0.1776(4) 0.049(3) Uiso 0.500(2) d PD 2
H7X1 H 0.0227(3) 0.6610(13) -0.1603(4) 0.073 Uiso 0.50 calc PR 2
H7X2 H -0.0005(3) 0.5245(13) -0.1696(4) 0.073 Uiso 0.50 calc PR 2
H7X3 H 0.0139(3) 0.5967(13) -0.2115(4) 0.073 Uiso 0.50 calc PR 2
C8X C 0.0649(5) 0.3780(11) -0.1883(5) 0.065(4) Uiso 0.50 d PD 2
H8X1 H 0.0585(5) 0.3917(11) -0.2224(5) 0.098 Uiso 0.50 calc PR 2
H8X2 H 0.0446(5) 0.3194(11) -0.1802(5) 0.098 Uiso 0.50 calc PR 2
H8X3 H 0.0924(5) 0.3398(11) -0.1783(5) 0.098 Uiso 0.50 calc PR 2
C9X C 0.0971(3) 0.5946(13) -0.1771(4) 0.053(3) Uiso 0.50 d PD 2
H9X1 H 0.0972(3) 0.6789(13) -0.1616(4) 0.080 Uiso 0.50 calc PR 2
H9X2 H 0.0909(3) 0.6068(13) -0.2112(4) 0.080 Uiso 0.50 calc PR 2
H9X3 H 0.1242(3) 0.5540(13) -0.1668(4) 0.080 Uiso 0.50 calc PR 2
N2 N 0.10683(11) 0.2348(4) 0.12417(13) 0.0313(9) Uani 1 d . .
C10 C 0.09143(15) 0.2746(4) 0.1605(2) 0.0356(11) Uani 1 d . .
H10 H 0.08424(15) 0.3633(4) 0.1618(2) 0.043 Uiso 1 calc R .
C11 C 0.0855(2) 0.1924(5) 0.1961(2) 0.0395(12) Uani 1 d . .
H11 H 0.0751(2) 0.2265(5) 0.2213(2) 0.047 Uiso 1 calc R .
C12 C 0.0947(2) 0.0599(4) 0.1953(2) 0.0383(11) Uani 1 d . .
C13 C 0.1100(2) 0.0196(5) 0.1566(2) 0.0497(14) Uani 1 d . .
H13 H 0.1165(2) -0.0692(5) 0.1537(2) 0.060 Uiso 1 calc R .
C14 C 0.1158(2) 0.1061(5) 0.1228(2) 0.0414(12) Uani 1 d . .
H14 H 0.1265(2) 0.0748(5) 0.0975(2) 0.050 Uiso 1 calc R .
C15 C 0.0868(2) -0.0355(5) 0.2325(2) 0.0469(13) Uani 1 d D 3
C16 C 0.1208(5) -0.1469(18) 0.2401(7) 0.063(8) Uiso 0.50 d PD 3
H16A H 0.1482(5) -0.1078(18) 0.2492(7) 0.095 Uiso 0.50 calc PR 3
H16B H 0.1184(5) -0.1954(18) 0.2108(7) 0.095 Uiso 0.50 calc PR 3
H16C H 0.1168(5) -0.2058(18) 0.2649(7) 0.095 Uiso 0.50 calc PR 3
C17 C 0.0453(4) -0.0917(18) 0.2188(6) 0.070(7) Uiso 0.50 d PD 3
H17A H 0.0412(4) -0.1519(18) 0.2432(6) 0.105 Uiso 0.50 calc PR 3
H17B H 0.0423(4) -0.1383(18) 0.1890(6) 0.105 Uiso 0.50 calc PR 3
H17C H 0.0248(4) -0.0223(18) 0.2150(6) 0.105 Uiso 0.50 calc PR 3
C18 C 0.0934(4) 0.0346(10) 0.2818(3) 0.038(3) Uiso 0.50 d PD 3
H18A H 0.1212(4) 0.0712(10) 0.2902(3) 0.057 Uiso 0.50 calc PR 3
H18B H 0.0900(4) -0.0283(10) 0.3057(3) 0.057 Uiso 0.50 calc PR 3
H18C H 0.0731(4) 0.1041(10) 0.2799(3) 0.057 Uiso 0.50 calc PR 3
C15X C 0.0868(2) -0.0355(5) 0.2325(2) 0.990 Uiso 0.00 d PD 4
C16X C 0.1230(4) -0.1285(16) 0.2472(6) 0.042(5) Uiso 0.500(3) d PD 4
H16D H 0.1176(4) -0.1887(16) 0.2710(6) 0.063 Uiso 0.50 calc PR 4
H16E H 0.1480(4) -0.0790(16) 0.2603(6) 0.063 Uiso 0.50 calc PR 4
H16F H 0.1267(4) -0.1773(16) 0.2197(6) 0.063 Uiso 0.50 calc PR 4
C17X C 0.0466(3) -0.1153(13) 0.2093(5) 0.037(4) Uiso 0.50 d PD 4
H17D H 0.0233(3) -0.0558(13) 0.1999(5) 0.055 Uiso 0.50 calc PR 4
H17E H 0.0407(3) -0.1779(13) 0.2321(5) 0.055 Uiso 0.50 calc PR 4
H17F H 0.0510(3) -0.1615(13) 0.1816(5) 0.055 Uiso 0.50 calc PR 4
C18X C 0.0746(4) 0.0334(11) 0.2748(4) 0.049(3) Uiso 0.50 d PD 4
H18D H 0.0513(4) 0.0914(11) 0.2631(4) 0.074 Uiso 0.50 calc PR 4
H18E H 0.0980(4) 0.0838(11) 0.2922(4) 0.074 Uiso 0.50 calc PR 4
H18F H 0.0669(4) -0.0317(11) 0.2956(4) 0.074 Uiso 0.50 calc PR 4
N3 N 0.11034(11) 0.6963(4) 0.04378(13) 0.0339(9) Uani 1 d . .
C19 C 0.07010(14) 0.7045(4) 0.0220(2) 0.0336(11) Uani 1 d . .
H19 H 0.05171(14) 0.6425(4) 0.0297(2) 0.040 Uiso 1 calc R .
C20 C 0.05437(15) 0.7986(4) -0.0108(2) 0.0363(11) Uani 1 d . .
H20 H 0.02585(15) 0.7986(4) -0.0252(2) 0.044 Uiso 1 calc R .
C21 C 0.07985(15) 0.8947(4) -0.0234(2) 0.0350(11) Uani 1 d . .
C22 C 0.1210(2) 0.8892(5) 0.0010(2) 0.0480(14) Uani 1 d . .
H22 H 0.1397(2) 0.9535(5) -0.0045(2) 0.058 Uiso 1 calc R .
C23 C 0.1349(2) 0.7908(5) 0.0332(2) 0.0479(14) Uani 1 d . .
H23 H 0.1632(2) 0.7896(5) 0.0486(2) 0.058 Uiso 1 calc R .
C24 C 0.0622(2) 0.9950(5) -0.0613(2) 0.0429(12) Uani 1 d D 5
C25 C 0.0233(3) 1.0662(12) -0.0520(4) 0.043(3) Uiso 0.50 d PD 5
H25A H 0.0133(3) 1.1290(12) -0.0772(4) 0.064 Uiso 0.50 calc PR 5
H25B H 0.0307(3) 1.1114(12) -0.0218(4) 0.064 Uiso 0.50 calc PR 5
H25C H 0.0017(3) 1.0025(12) -0.0513(4) 0.064 Uiso 0.50 calc PR 5
C26 C 0.0944(3) 1.0976(13) -0.0676(5) 0.041(4) Uiso 0.50 d PD 5
H26A H 0.0816(3) 1.1593(13) -0.0922(5) 0.062 Uiso 0.50 calc PR 5
H26B H 0.1175(3) 1.0544(13) -0.0768(5) 0.062 Uiso 0.50 calc PR 5
H26C H 0.1044(3) 1.1440(13) -0.0380(5) 0.062 Uiso 0.50 calc PR 5
C27 C 0.0489(4) 0.9179(12) -0.1088(4) 0.051(4) Uiso 0.50 d PD 5
H27A H 0.0373(4) 0.9781(12) -0.1343(4) 0.076 Uiso 0.50 calc PR 5
H27B H 0.0282(4) 0.8531(12) -0.1060(4) 0.076 Uiso 0.50 calc PR 5
H27C H 0.0729(4) 0.8744(12) -0.1156(4) 0.076 Uiso 0.50 calc PR 5
C24X C 0.0622(2) 0.9950(5) -0.0613(2) 0.990 Uiso 0.00 d PD 6
C25X C 0.0354(4) 1.0859(13) -0.0390(5) 0.052(4) Uiso 0.500(2) d PD 6
H25D H 0.0231(4) 1.1528(13) -0.0617(5) 0.078 Uiso 0.50 calc PR 6
H25E H 0.0525(4) 1.1271(13) -0.0110(5) 0.078 Uiso 0.50 calc PR 6
H25F H 0.0135(4) 1.0357(13) -0.0300(5) 0.078 Uiso 0.50 calc PR 6
C26X C 0.0971(4) 1.0719(17) -0.0772(6) 0.067(6) Uiso 0.50 d PD 6
H26D H 0.0848(4) 1.1350(17) -0.1014(6) 0.100 Uiso 0.50 calc PR 6
H26E H 0.1143(4) 1.0114(17) -0.0901(6) 0.100 Uiso 0.50 calc PR 6
H26F H 0.1140(4) 1.1173(17) -0.0502(6) 0.100 Uiso 0.50 calc PR 6
C27X C 0.0352(4) 0.9273(13) -0.1051(5) 0.059(4) Uiso 0.50 d PD 6
H27D H 0.0241(4) 0.9923(13) -0.1291(5) 0.089 Uiso 0.50 calc PR 6
H27E H 0.0125(4) 0.8815(13) -0.0960(5) 0.089 Uiso 0.50 calc PR 6
H27F H 0.0520(4) 0.8651(13) -0.1178(5) 0.089 Uiso 0.50 calc PR 6
N4 N 0.16579(11) 0.4591(4) 0.16740(13) 0.0316(9) Uani 1 d . .
C28 C 0.19361(15) 0.3616(5) 0.1683(2) 0.0394(12) Uani 1 d . .
H28 H 0.19780(15) 0.3294(5) 0.1393(2) 0.047 Uiso 1 calc R .
C29 C 0.2160(2) 0.3075(5) 0.2098(2) 0.0446(12) Uani 1 d . .
H29 H 0.2346(2) 0.2387(5) 0.2086(2) 0.054 Uiso 1 calc R .
C30 C 0.2115(2) 0.3532(5) 0.2536(2) 0.0425(12) Uani 1 d . .
C31 C 0.18377(15) 0.4551(5) 0.2523(2) 0.0413(12) Uani 1 d . .
H31 H 0.17973(15) 0.4911(5) 0.2807(2) 0.050 Uiso 1 calc R .
C32 C 0.16205(15) 0.5040(5) 0.2095(2) 0.0365(11) Uani 1 d . .
H32 H 0.14343(15) 0.5732(5) 0.2100(2) 0.044 Uiso 1 calc R .
C33 C 0.2355(2) 0.2901(7) 0.2996(2) 0.059(2) Uani 1 d D 7
C34 C 0.2838(4) 0.2987(16) 0.2985(6) 0.046(4) Uiso 0.40 d PD 7
H34A H 0.2882(4) 0.2534(16) 0.2706(6) 0.068 Uiso 0.40 calc PR 7
H34B H 0.3004(4) 0.2580(16) 0.3268(6) 0.068 Uiso 0.40 calc PR 7
H34C H 0.2918(4) 0.3897(16) 0.2973(6) 0.068 Uiso 0.40 calc PR 7
C35 C 0.2243(6) 0.1464(14) 0.3010(7) 0.064(6) Uiso 0.40 d PD 7
H35A H 0.2269(6) 0.1044(14) 0.2718(7) 0.096 Uiso 0.40 calc PR 7
H35B H 0.1960(6) 0.1384(14) 0.3044(7) 0.096 Uiso 0.40 calc PR 7
H35C H 0.2429(6) 0.1046(14) 0.3278(7) 0.096 Uiso 0.40 calc PR 7
C36 C 0.2324(5) 0.3611(16) 0.3427(5) 0.059(4) Uiso 0.40 d PD 7
H36A H 0.2399(5) 0.4521(16) 0.3400(5) 0.088 Uiso 0.40 calc PR 7
H36B H 0.2511(5) 0.3221(16) 0.3700(5) 0.088 Uiso 0.40 calc PR 7
H36C H 0.2041(5) 0.3559(16) 0.3467(5) 0.088 Uiso 0.40 calc PR 7
C33X C 0.2355(2) 0.2901(7) 0.2996(2) 0.990 Uiso 0.00 d PD 8
C34X C 0.2802(5) 0.3318(21) 0.3107(8) 0.077(7) Uiso 0.400(3) d PD 8
H34D H 0.2917(5) 0.3161(21) 0.2833(8) 0.116 Uiso 0.40 calc PR 8
H34E H 0.2956(5) 0.2819(21) 0.3375(8) 0.116 Uiso 0.40 calc PR 8
H34F H 0.2820(5) 0.4243(21) 0.3184(8) 0.116 Uiso 0.40 calc PR 8
C35X C 0.2340(5) 0.1329(11) 0.2928(6) 0.041(4) Uiso 0.40 d PD 8
H35D H 0.2053(5) 0.1038(11) 0.2856(6) 0.062 Uiso 0.40 calc PR 8
H35E H 0.2490(5) 0.0912(11) 0.3217(6) 0.062 Uiso 0.40 calc PR 8
H35F H 0.2466(5) 0.1093(11) 0.2668(6) 0.062 Uiso 0.40 calc PR 8
C36X C 0.2156(5) 0.3117(18) 0.3406(5) 0.044(3) Uiso 0.40 d PD 8
H36D H 0.1869(5) 0.2834(18) 0.3319(5) 0.065 Uiso 0.40 calc PR 8
H36E H 0.2167(5) 0.4040(18) 0.3487(5) 0.065 Uiso 0.40 calc PR 8
H36F H 0.2303(5) 0.2616(18) 0.3678(5) 0.065 Uiso 0.40 calc PR 8
C33Y C 0.2355(2) 0.2901(7) 0.2996(2) 0.990 Uiso 0.00 d PD 9
C34Y C 0.2621(9) 0.4115(24) 0.3286(11) 0.067(8) Uiso 0.200(3) d PD 9
H34G H 0.2432(9) 0.4810(24) 0.3327(11) 0.101 Uiso 0.20 calc PR 9
H34H H 0.2815(9) 0.4444(24) 0.3108(11) 0.101 Uiso 0.20 calc PR 9
H34I H 0.2772(9) 0.3811(24) 0.3594(11) 0.101 Uiso 0.20 calc PR 9
C35Y C 0.2659(10) 0.1871(29) 0.2944(14) 0.096(12) Uiso 0.20 d PD 9
H35G H 0.2831(10) 0.2185(29) 0.2737(14) 0.144 Uiso 0.20 calc PR 9
H35H H 0.2511(10) 0.1091(29) 0.2808(14) 0.144 Uiso 0.20 calc PR 9
H35I H 0.2833(10) 0.1663(29) 0.3253(14) 0.144 Uiso 0.20 calc PR 9
C36Y C 0.2071(8) 0.2527(34) 0.3309(11) 0.064(9) Uiso 0.20 d PD 9
H36G H 0.1883(8) 0.3246(34) 0.3325(11) 0.096 Uiso 0.20 calc PR 9
H36H H 0.2233(8) 0.2331(34) 0.3626(11) 0.096 Uiso 0.20 calc PR 9
H36I H 0.1911(8) 0.1760(34) 0.3180(11) 0.096 Uiso 0.20 calc PR 9
C37 C 0.2004(4) 0.7444(14) 0.3845(4) 0.050(4) Uiso 0.50 d PD 10
O1 O 0.1838(4) 0.6629(12) 0.3567(4) 0.095(4) Uiso 0.50 d PD 10
C38 C 0.2157(5) 0.7086(19) 0.4316(5) 0.093(5) Uiso 0.50 d PD 10
H38A H 0.2151(5) 0.6140(19) 0.4343(5) 0.140 Uiso 0.50 calc PR 10
H38B H 0.1986(5) 0.7474(19) 0.4511(5) 0.140 Uiso 0.50 calc PR 10
H38C H 0.2440(5) 0.7394(19) 0.4422(5) 0.140 Uiso 0.50 calc PR 10
C39 C 0.1983(5) 0.8803(13) 0.3718(6) 0.083(4) Uiso 0.50 d PD 10
H39A H 0.1870(5) 0.8891(13) 0.3380(6) 0.125 Uiso 0.50 calc PR 10
H39B H 0.2259(5) 0.9179(13) 0.3800(6) 0.125 Uiso 0.50 calc PR 10
H39C H 0.1805(5) 0.9259(13) 0.3889(6) 0.125 Uiso 0.50 calc PR 10
C37X C 0.2038(9) 0.7022(28) 0.3923(8) 0.062(10) Uiso 0.25 d PD 11
O1X O 0.2019(8) 0.6730(22) 0.3510(7) 0.098(8) Uiso 0.25 d PD 11
C38X C 0.2230(8) 0.6404(26) 0.4316(7) 0.060(7) Uiso 0.25 d PD 11
H38D H 0.2233(8) 0.5471(26) 0.4255(7) 0.090 Uiso 0.25 calc PR 11
H38E H 0.2085(8) 0.6568(26) 0.4565(7) 0.090 Uiso 0.25 calc PR 11
H38F H 0.2513(8) 0.6722(26) 0.4414(7) 0.090 Uiso 0.25 calc PR 11
C39X C 0.2006(11) 0.8495(23) 0.3956(11) 0.093(10) Uiso 0.25 d PD 11
H39D H 0.1860(11) 0.8842(23) 0.3651(11) 0.139 Uiso 0.25 calc PR 11
H39E H 0.2282(11) 0.8870(23) 0.4043(11) 0.139 Uiso 0.25 calc PR 11
H39F H 0.1854(11) 0.8717(23) 0.4194(11) 0.139 Uiso 0.25 calc PR 11
C37Y C 0.2731(8) 0.7403(24) 0.0208(9) 0.075(7) Uiso 0.25 d PD 12
O1Y O 0.3031(9) 0.7423(30) 0.0495(10) 0.157(11) Uiso 0.25 d PD 12
C38Y C 0.2437(10) 0.8304(30) 0.0091(13) 0.105(12) Uiso 0.25 d PD 12
C39Y C 0.2674(10) 0.6113(26) -0.0056(11) 0.088(9) Uiso 0.25 d PD 12
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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Mo2 Mo1 N1 101.19(9) y
Mo2 Mo1 N2 102.04(9) y
N1 Mo1 N2 156.63(13) y
Mo2 Mo1 Cl1 105.04(3) y
N1 Mo1 Cl1 89.59(9) y
N2 Mo1 Cl1 82.02(10) y
Mo2 Mo1 Cl2 106.73(3) y
N1 Mo1 Cl2 86.29(10) y
N2 Mo1 Cl2 89.43(10) y
Cl1 Mo1 Cl2 148.17(4) y
Mo1 Mo2 N3 102.42(10) y
Mo1 Mo2 N4 99.55(10) y
N3 Mo2 N4 158.02(14) y
Mo1 Mo2 Cl4 105.11(4) y
N3 Mo2 Cl4 88.70(10) y
N4 Mo2 Cl4 86.07(10) y
Mo1 Mo2 Cl3 105.63(3) y
N3 Mo2 Cl3 84.03(11) y
N4 Mo2 Cl3 89.62(10) y
Cl4 Mo2 Cl3 149.25(5) y
C1 N1 C5 116.3(4) n
C1 N1 Mo1 121.8(3) n
C5 N1 Mo1 121.5(3) n
N1 C1 C2 123.7(4) n
C1 C2 C3 120.7(4) n
C2 C3 C4 115.6(4) n
C2 C3 C6X 120.8(4) n
C4 C3 C6X 123.6(5) n
C2 C3 C6 120.8(4) n
C4 C3 C6 123.6(5) n
C5 C4 C3 120.8(5) n
N1 C5 C4 122.9(4) n
C9 C6 C3 115.5(7) n
C9 C6 C7 108.1(9) n
C3 C6 C7 112.8(6) n
C9 C6 C8 104.3(8) n
C3 C6 C8 107.6(6) n
C7 C6 C8 108.0(8) n
C8X C6X C3 108.8(7) n
C8X C6X C9X 107.6(8) n
C3 C6X C9X 110.0(6) n
C8X C6X C7X 114.5(8) n
C3 C6X C7X 107.8(6) n
C9X C6X C7X 108.2(8) n
C10 N2 C14 116.5(4) n
C10 N2 Mo1 120.0(3) n
C14 N2 Mo1 122.5(3) n
N2 C10 C11 123.4(4) n
C10 C11 C12 120.7(4) n
C11 C12 C13 115.1(4) n
C11 C12 C15X 122.5(4) n
C13 C12 C15X 122.4(4) n
C11 C12 C15 122.5(4) n
C13 C12 C15 122.4(4) n
C14 C13 C12 121.5(5) n
N2 C14 C13 122.8(5) n
C17 C15 C12 111.4(8) n
C17 C15 C18 110.9(9) n
C12 C15 C18 110.0(5) n
C17 C15 C16 110.5(10) n
C12 C15 C16 109.0(9) n
C18 C15 C16 104.8(9) n
C16X C15X C12 110.2(8) n
C16X C15X C18X 113.5(8) n
C12 C15X C18X 112.9(6) n
C16X C15X C17X 109.4(8) n
C12 C15X C17X 107.2(6) n
C18X C15X C17X 103.2(8) n
C19 N3 C23 115.9(4) n
C19 N3 Mo2 120.9(3) n
C23 N3 Mo2 123.0(3) n
N3 C19 C20 123.3(4) n
C19 C20 C21 121.3(4) n
C22 C21 C20 114.9(4) n
C22 C21 C24X 124.5(4) n
C20 C21 C24X 120.6(4) n
C22 C21 C24 124.5(4) n
C20 C21 C24 120.6(4) n
C23 C22 C21 120.7(5) n
N3 C23 C22 123.7(4) n
C21 C24 C26 112.6(6) n
C21 C24 C25 112.8(6) n
C26 C24 C25 109.0(7) n
C21 C24 C27 106.2(6) n
C26 C24 C27 107.7(8) n
C25 C24 C27 108.2(8) n
C21 C24X C25X 105.6(6) n
C21 C24X C27X 110.2(7) n
C25X C24X C27X 109.9(8) n
C21 C24X C26X 111.6(8) n
C25X C24X C26X 111.2(9) n
C27X C24X C26X 108.3(9) n
C32 N4 C28 116.2(4) n
C32 N4 Mo2 124.1(3) n
C28 N4 Mo2 119.6(3) n
N4 C28 C29 122.6(5) n
C28 C29 C30 120.9(5) n
C31 C30 C29 115.8(4) n
C31 C30 C33Y 123.5(5) n
C29 C30 C33Y 120.7(5) n
C31 C30 C33 123.5(5) n
C29 C30 C33 120.7(5) n
C31 C30 C33X 123.5(5) n
C29 C30 C33X 120.7(5) n
C32 C31 C30 120.5(5) n
N4 C32 C31 123.9(4) n
C36 C33 C35 112.9(11) n
C36 C33 C30 114.1(8) n
C35 C33 C30 110.5(9) n
C36 C33 C34 104.9(10) n
C35 C33 C34 107.7(10) n
C30 C33 C34 106.2(7) n
C34X C33X C36X 112.4(11) n
C34X C33X C30 110.9(9) n
C36X C33X C30 113.1(7) n
C34X C33X C35X 108.1(10) n
C36X C33X C35X 103.6(10) n
C30 C33X C35X 108.4(7) n
C35Y C33Y C36Y 114.4(18) n
C35Y C33Y C30 116.0(16) n
C36Y C33Y C30 111.2(13) n
C35Y C33Y C34Y 107.1(16) n
C36Y C33Y C34Y 102.8(15) n
C30 C33Y C34Y 103.8(12) n
O1 C37 C38 118.9(16) n
O1 C37 C39 120.8(14) n
C38 C37 C39 119.5(13) n
O1X C37X C38X 129.0(26) n
O1X C37X C39X 108.5(22) n
C38X C37X C39X 116.4(21) n
O1Y C37Y C38Y 129.8(27) n
O1Y C37Y C39Y 111.8(22) n
C38Y C37Y C39Y 118.4(23) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 Mo2 2.1467(5) y
Mo1 N1 2.224(3) y
Mo1 N2 2.227(4) y
Mo1 Cl1 2.3997(11) y
Mo1 Cl2 2.4178(12) y
Mo2 N3 2.219(4) y
Mo2 N4 2.223(3) y
Mo2 Cl4 2.4106(12) y
Mo2 Cl3 2.4207(12) y
N1 C1 1.338(6) n
N1 C5 1.346(6) n
C1 C2 1.375(6) n
C2 C3 1.380(7) n
C3 C4 1.398(7) n
C3 C6X 1.514(7) n
C3 C6 1.514(7) n
C4 C5 1.376(7) n
C6 C9 1.501(13) n
C6 C7 1.519(12) n
C6 C8 1.605(11) n
C6X C8X 1.489(12) n
C6X C9X 1.540(11) n
C6X C7X 1.576(11) n
N2 C10 1.332(6) n
N2 C14 1.349(6) n
C10 C11 1.379(7) n
C11 C12 1.390(7) n
C12 C13 1.392(7) n
C12 C15X 1.520(7) n
C12 C15 1.520(7) n
C13 C14 1.364(7) n
C15 C17 1.456(14) n
C15 C18 1.564(10) n
C15 C16 1.581(14) n
C15X C16X 1.513(12) n
C15X C18X 1.541(11) n
C15X C17X 1.572(11) n
N3 C19 1.338(6) n
N3 C23 1.343(6) n
C19 C20 1.368(6) n
C20 C21 1.396(7) n
C21 C22 1.385(7) n
C21 C24X 1.518(7) n
C21 C24 1.518(7) n
C22 C23 1.376(7) n
C24 C26 1.534(11) n
C24 C25 1.554(11) n
C24 C27 1.556(11) n
C24X C25X 1.526(11) n
C24X C27X 1.536(12) n
C24X C26X 1.550(13) n
N4 C32 1.335(6) n
N4 C28 1.353(6) n
C28 C29 1.375(7) n
C29 C30 1.391(7) n
C30 C31 1.383(7) n
C30 C33Y 1.527(7) n
C30 C33 1.527(7) n
C30 C33X 1.527(7) n
C31 C32 1.373(7) n
C33 C36 1.468(13) n
C33 C35 1.517(15) n
C33 C34 1.606(13) n
C33X C34X 1.499(15) n
C33X C36X 1.501(12) n
C33X C35X 1.618(13) n
C33Y C35Y 1.49(2) n
C33Y C36Y 1.50(2) n
C33Y C34Y 1.63(2) n
C37 O1 1.200(13) n
C37 C38 1.39(2) n
C37 C39 1.43(2) n
C37X O1X 1.22(2) n
C37X C38X 1.33(2) n
C37X C39X 1.51(3) n
C37Y O1Y 1.14(2) n
C37Y C38Y 1.33(2) n
C37Y C39Y 1.51(3) n
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
N1 Mo1 Mo2 N3 18.80(14) y
N2 Mo1 Mo2 N4 20.82(14) y
Cl1 Mo1 Mo2 Cl3 13.37(5) y
Cl2 Mo1 Mo2 Cl4 16.23(5) y
