#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:45:11 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178914 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/43/4114315.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_4114315
loop_
_publ_author_name
'F. Albert Cotton'
'Chun Y. Liu'
'Carlos A. Murillo'
'Dino Villagrán'
'Xiaoping Wang'
_publ_section_title
;
 Modifying Electronic Communication in Dimolybdenum Units by Linkage
 Isomers of Bridged Oxamidate Dianions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13564
_journal_page_last               13575
_journal_paper_doi               10.1021/ja036884e
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         '[Mo2(C15H15N2O2)3]2(C14H10N2O2),2(CH2Cl2)'
_chemical_formula_sum            'C106 H104 Cl4 Mo4 N14 O14'
_chemical_formula_weight         2323.59
_chemical_name_common            '[Mo2(DAniF)3]2(C14H10N2O2),2(CH2Cl2)'
_chemical_name_systematic
;
 ?
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.7510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.8134(19)
_cell_length_b                   12.3766(8)
_cell_length_c                   28.0690(17)
_cell_measurement_reflns_used    21780
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      26.0485
_cell_measurement_theta_min      2.2090
_cell_volume                     10250.3(11)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            26245
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.8766
_exptl_absorpt_correction_T_min  0.7396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       block
_exptl_crystal_F_000             4744
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.949
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         9036
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0438P)²+34.4927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                7730
_reflns_number_total             9036
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja036884esi20030624_052348_3.cif
_cod_data_source_block           cmpd4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4114315
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_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 -0.011748(8) -0.15996(2) 0.628049(9) 0.02491(8) Uani 1 1 d . . .
Mo2 Mo 0.055734(8) -0.12202(2) 0.665432(9) 0.02349(8) Uani 1 1 d . . .
N1 N 0.05598(8) -0.1700(2) 0.74105(9) 0.0251(6) Uani 1 1 d . . .
N2 N 0.07800(8) -0.2844(2) 0.65521(9) 0.0276(6) Uani 1 1 d . . .
N3 N 0.00314(8) -0.3246(2) 0.61811(10) 0.0282(6) Uani 1 1 d . . .
N4 N 0.06924(9) -0.0710(2) 0.59739(9) 0.0285(6) Uani 1 1 d . . .
N5 N -0.00334(9) -0.1247(2) 0.55742(9) 0.0306(6) Uani 1 1 d . . .
N6 N 0.03756(8) 0.0407(2) 0.67988(9) 0.0273(6) Uani 1 1 d . . .
N7 N -0.03540(8) 0.0015(2) 0.63352(9) 0.0290(6) Uani 1 1 d D . .
O1 O 0.03530(7) -0.20042(19) 0.81162(7) 0.0292(5) Uani 1 1 d . . .
O5 O -0.12052(10) -0.3458(3) 0.39862(10) 0.0582(8) Uani 1 1 d . . .
C1 C 0.02484(10) -0.1813(3) 0.76491(11) 0.0251(7) Uani 1 1 d . . .
C11 C 0.10204(10) -0.1914(3) 0.77021(11) 0.0275(7) Uani 1 1 d . . .
C12 C 0.11425(11) -0.2875(3) 0.79613(13) 0.0378(8) Uani 1 1 d . . .
H12A H 0.0921 -0.3384 0.7965 0.045 Uiso 1 1 calc R . .
C13 C 0.15908(13) -0.3080(4) 0.82137(15) 0.0519(10) Uani 1 1 d . . .
H13A H 0.1669 -0.3723 0.8389 0.062 Uiso 1 1 calc R . .
C14 C 0.19241(12) -0.2336(4) 0.82072(15) 0.0532(11) Uani 1 1 d . . .
H14A H 0.2225 -0.2473 0.8381 0.064 Uiso 1 1 calc R . .
C15 C 0.18089(12) -0.1400(4) 0.79445(15) 0.0477(10) Uani 1 1 d . . .
H15A H 0.2033 -0.0907 0.7931 0.057 Uiso 1 1 calc R . .
C16 C 0.13572(11) -0.1182(3) 0.76970(13) 0.0373(8) Uani 1 1 d . . .
H16A H 0.1281 -0.0533 0.7526 0.045 Uiso 1 1 calc R . .
C21 C -0.03019(10) -0.3962(3) 0.58906(12) 0.0302(7) Uani 1 1 d D A .
C22 C -0.07462(11) -0.3864(3) 0.59114(14) 0.0432(9) Uani 1 1 d D . .
H22A H -0.0811 -0.3392 0.6140 0.052 Uiso 1 1 calc R . .
C23 C -0.10926(12) -0.4458(4) 0.55967(15) 0.0521(11) Uani 1 1 d D A .
H23A H -0.1388 -0.4373 0.5613 0.062 Uiso 1 1 calc R . .
C24 C -0.10053(12) -0.5175(3) 0.52595(13) 0.0428(9) Uani 1 1 d D . .
C25 C -0.05661(12) -0.5312(3) 0.52474(14) 0.0446(9) Uani 1 1 d D A .
H25A H -0.0501 -0.5814 0.5031 0.053 Uiso 1 1 calc R . .
C26 C -0.02199(11) -0.4704(3) 0.55574(13) 0.0408(9) Uani 1 1 d D . .
H26A H 0.0075 -0.4798 0.5541 0.049 Uiso 1 1 calc R A .
O3A O -0.13732(9) -0.5699(3) 0.49458(11) 0.0611(8) Uani 1 1 d . A 1
C27A C -0.13020(17) -0.6215(5) 0.45203(18) 0.0750(16) Uani 1 1 d . A 1
H27A H -0.1588 -0.6450 0.4303 0.112 Uiso 1 1 calc R A 1
H27B H -0.1107 -0.6827 0.4624 0.112 Uiso 1 1 calc R A 1
H27C H -0.1164 -0.5714 0.4347 0.112 Uiso 1 1 calc R A 1
C30 C 0.04620(11) -0.3553(3) 0.63358(12) 0.0305(7) Uani 1 1 d . . .
H30A H 0.0540 -0.4265 0.6293 0.037 Uiso 1 1 calc R . .
C31 C 0.12345(10) -0.3234(3) 0.67378(11) 0.0276(7) Uani 1 1 d . . .
C32 C 0.15890(11) -0.2617(3) 0.66705(13) 0.0371(8) Uani 1 1 d . . .
H32A H 0.1524 -0.1973 0.6493 0.045 Uiso 1 1 calc R . .
C33 C 0.20358(11) -0.2938(3) 0.68609(14) 0.0395(8) Uani 1 1 d . . .
H33A H 0.2268 -0.2510 0.6813 0.047 Uiso 1 1 calc R . .
C34 C 0.21359(11) -0.3891(3) 0.71205(13) 0.0371(8) Uani 1 1 d . . .
C35 C 0.17877(12) -0.4525(3) 0.71877(14) 0.0416(9) Uani 1 1 d . . .
H35A H 0.1854 -0.5176 0.7358 0.050 Uiso 1 1 calc R . .
C36 C 0.13442(11) -0.4193(3) 0.70029(13) 0.0366(8) Uani 1 1 d . . .
H36A H 0.1114 -0.4619 0.7056 0.044 Uiso 1 1 calc R . .
O4 O 0.25689(8) -0.4272(2) 0.73412(11) 0.0529(7) Uani 1 1 d . . .
C37 C 0.29320(13) -0.3579(4) 0.73265(19) 0.0613(12) Uani 1 1 d . . .
H37A H 0.3211 -0.3868 0.7535 0.092 Uiso 1 1 calc R . .
H37B H 0.2882 -0.2875 0.7444 0.092 Uiso 1 1 calc R . .
H37C H 0.2948 -0.3526 0.6991 0.092 Uiso 1 1 calc R . .
C41 C -0.03372(11) -0.1696(3) 0.51372(11) 0.0299(7) Uani 1 1 d . . .
C42 C -0.07990(12) -0.1655(3) 0.50738(13) 0.0395(8) Uani 1 1 d . . .
H42A H -0.0910 -0.1242 0.5290 0.047 Uiso 1 1 calc R . .
C43 C -0.11012(12) -0.2223(4) 0.46895(13) 0.0458(10) Uani 1 1 d . . .
H43A H -0.1411 -0.2191 0.4652 0.055 Uiso 1 1 calc R . .
C44 C -0.09410(13) -0.2833(3) 0.43656(12) 0.0414(9) Uani 1 1 d . . .
C45 C -0.04802(13) -0.2849(3) 0.44138(13) 0.0431(9) Uani 1 1 d . . .
H45A H -0.0371 -0.3237 0.4189 0.052 Uiso 1 1 calc R . .
C46 C -0.01844(12) -0.2287(3) 0.47961(12) 0.0380(8) Uani 1 1 d . . .
H46A H 0.0124 -0.2304 0.4826 0.046 Uiso 1 1 calc R . .
C47 C -0.16742(16) -0.3511(4) 0.39386(18) 0.0737(15) Uani 1 1 d . . .
H47A H -0.1821 -0.3968 0.3663 0.110 Uiso 1 1 calc R . .
H47B H -0.1802 -0.2799 0.3882 0.110 Uiso 1 1 calc R . .
H47C H -0.1718 -0.3802 0.4238 0.110 Uiso 1 1 calc R . .
C50 C 0.03632(11) -0.0864(3) 0.55557(12) 0.0313(7) Uani 1 1 d . . .
H50A H 0.0410 -0.0703 0.5251 0.038 Uiso 1 1 calc R . .
C51 C 0.11258(10) -0.0387(3) 0.59416(11) 0.0291(7) Uani 1 1 d . B .
C52 C 0.12893(12) -0.0684(3) 0.55467(13) 0.0413(9) Uani 1 1 d . . .
H52A H 0.1101 -0.1056 0.5279 0.050 Uiso 1 1 calc R . .
C53 C 0.17265(13) -0.0435(4) 0.55456(14) 0.0538(11) Uani 1 1 d . B .
H53A H 0.1828 -0.0635 0.5277 0.065 Uiso 1 1 calc R . .
C54 C 0.20119(12) 0.0108(4) 0.59416(14) 0.0493(10) Uani 1 1 d . . .
C55 C 0.18573(12) 0.0408(3) 0.63413(13) 0.0430(9) Uani 1 1 d . B .
H55A H 0.2049 0.0773 0.6610 0.052 Uiso 1 1 calc R . .
C56 C 0.14216(11) 0.0165(3) 0.63389(12) 0.0356(8) Uani 1 1 d . . .
H56A H 0.1321 0.0372 0.6608 0.043 Uiso 1 1 calc R B .
O6A O 0.2436(11) 0.079(2) 0.5993(13) 0.060(7) Uani 0.239(10) 1 d P B 1
C57A C 0.2557(7) 0.085(3) 0.5539(8) 0.072(2) Uani 0.239(10) 1 d P B 1
H57A H 0.2822 0.1295 0.5589 0.107 Uiso 0.239(10) 1 calc PR B 1
H57B H 0.2312 0.1165 0.5284 0.107 Uiso 0.239(10) 1 calc PR B 1
H57C H 0.2619 0.0141 0.5439 0.107 Uiso 0.239(10) 1 calc PR B 1
O6B O 0.2454(3) 0.0292(6) 0.5966(4) 0.0551(19) Uani 0.761(10) 1 d P B 2
C57B C 0.2620(2) -0.0096(8) 0.5578(2) 0.072(2) Uani 0.761(10) 1 d P B 2
H57D H 0.2936 0.0076 0.5650 0.107 Uiso 0.761(10) 1 calc PR B 2
H57E H 0.2455 0.0238 0.5270 0.107 Uiso 0.761(10) 1 calc PR B 2
H57F H 0.2580 -0.0865 0.5551 0.107 Uiso 0.761(10) 1 calc PR B 2
C61 C -0.07926(12) 0.0465(6) 0.6110(5) 0.0277(12) Uani 0.825(8) 1 d PD C 1
C62 C -0.11725(16) -0.0097(4) 0.6149(3) 0.0339(12) Uani 0.825(8) 1 d PD C 1
H62A H -0.1137 -0.0765 0.6307 0.041 Uiso 0.825(8) 1 calc PR C 1
C63 C -0.16062(15) 0.0332(5) 0.5953(2) 0.0418(14) Uani 0.825(8) 1 d PD C 1
H63A H -0.1857 -0.0048 0.5984 0.050 Uiso 0.825(8) 1 calc PR C 1
C64 C -0.16626(15) 0.1317(5) 0.5715(2) 0.0402(13) Uani 0.825(8) 1 d PD C 1
C65 C -0.12911(16) 0.1873(5) 0.5665(2) 0.0376(12) Uani 0.825(8) 1 d PD C 1
H65A H -0.1329 0.2537 0.5502 0.045 Uiso 0.825(8) 1 calc PR C 1
C66 C -0.08596(16) 0.1444(6) 0.5855(3) 0.0334(11) Uani 0.825(8) 1 d PD C 1
H66A H -0.0611 0.1817 0.5813 0.040 Uiso 0.825(8) 1 calc PR C 1
O7 O -0.20780(13) 0.1816(5) 0.55065(15) 0.0605(13) Uani 0.825(8) 1 d P C 1
C67 C -0.24606(19) 0.1398(7) 0.5615(3) 0.075(2) Uani 0.825(8) 1 d P C 1
H67A H -0.2722 0.1816 0.5446 0.112 Uiso 0.825(8) 1 calc PR C 1
H67B H -0.2418 0.1430 0.5967 0.112 Uiso 0.825(8) 1 calc PR C 1
H67C H -0.2505 0.0660 0.5505 0.112 Uiso 0.825(8) 1 calc PR C 1
C61B C -0.0826(4) 0.024(4) 0.613(3) 0.0277(12) Uani 0.175(8) 1 d PD C 2
C62B C -0.1179(8) -0.043(2) 0.6160(17) 0.0339(12) Uani 0.175(8) 1 d PD C 2
H62B H -0.1114 -0.1102 0.6308 0.041 Uiso 0.175(8) 1 calc PR C 2
C63B C -0.1627(7) -0.009(2) 0.5974(14) 0.0418(14) Uani 0.175(8) 1 d PD C 2
H63B H -0.1859 -0.0518 0.6025 0.050 Uiso 0.175(8) 1 calc PR C 2
C64B C -0.1728(6) 0.086(2) 0.5715(12) 0.0402(13) Uani 0.175(8) 1 d PD C 2
C65B C -0.1384(8) 0.153(2) 0.5676(14) 0.0376(12) Uani 0.175(8) 1 d PD C 2
H65B H -0.1452 0.2182 0.5509 0.045 Uiso 0.175(8) 1 calc PR C 2
C66B C -0.0935(7) 0.123(3) 0.5887(18) 0.0334(11) Uani 0.175(8) 1 d PD C 2
H66B H -0.0705 0.1697 0.5867 0.040 Uiso 0.175(8) 1 calc PR C 2
O7B O -0.2169(7) 0.118(2) 0.5528(8) 0.0605(13) Uani 0.175(8) 1 d P C 2
C67B C -0.2515(9) 0.058(3) 0.5653(13) 0.075(2) Uani 0.175(8) 1 d P C 2
H67D H -0.2803 0.0921 0.5505 0.112 Uiso 0.175(8) 1 calc PR C 2
H67E H -0.2455 0.0570 0.6008 0.112 Uiso 0.175(8) 1 calc PR C 2
H67F H -0.2520 -0.0141 0.5530 0.112 Uiso 0.175(8) 1 calc PR C 2
C70 C -0.00467(11) 0.0707(3) 0.65955(11) 0.0294(7) Uani 1 1 d . C .
H70A H -0.0132 0.1416 0.6634 0.035 Uiso 1 1 calc R . .
C71 C 0.06573(10) 0.1223(3) 0.70952(11) 0.0278(7) Uani 1 1 d . . .
C72 C 0.08308(12) 0.2057(3) 0.68710(12) 0.0357(8) Uani 1 1 d . . .
H72A H 0.0770 0.2070 0.6527 0.043 Uiso 1 1 calc R . .
C73 C 0.10901(12) 0.2861(3) 0.71501(13) 0.0391(8) Uani 1 1 d . . .
H73A H 0.1201 0.3416 0.6994 0.047 Uiso 1 1 calc R . .
C74 C 0.11884(12) 0.2849(3) 0.76662(13) 0.0389(8) Uani 1 1 d . . .
C75 C 0.10259(12) 0.2025(3) 0.78957(13) 0.0386(8) Uani 1 1 d . . .
H75A H 0.1093 0.2010 0.8241 0.046 Uiso 1 1 calc R . .
C76 C 0.07609(11) 0.1213(3) 0.76116(12) 0.0340(8) Uani 1 1 d . . .
H76A H 0.0652 0.0658 0.7769 0.041 Uiso 1 1 calc R . .
O8 O 0.14597(11) 0.3677(2) 0.79083(11) 0.0614(8) Uani 1 1 d . . .
C77 C 0.1578(2) 0.3691(5) 0.84355(17) 0.091(2) Uani 1 1 d . . .
H77A H 0.1799 0.4246 0.8561 0.136 Uiso 1 1 calc R . .
H77B H 0.1703 0.3002 0.8563 0.136 Uiso 1 1 calc R . .
H77C H 0.1313 0.3833 0.8539 0.136 Uiso 1 1 calc R . .
C1S C 0.0000 -0.6265(9) 0.7500 0.113(3) Uiso 1 2 d S . .
Cl1 Cl -0.01882(17) -0.5861(5) 0.6826(2) 0.1393(16) Uiso 0.50 1 d P . .
Cl2 Cl 0.0048(3) -0.5032(6) 0.7823(2) 0.211(3) Uani 0.50 1 d P . .
C2S C -0.2605(5) -0.2282(13) 0.5308(6) 0.114(5) Uiso 0.50 1 d P . .
Cl3 Cl -0.20628(11) -0.2231(3) 0.53212(13) 0.1910(12) Uani 1 1 d . . .
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
O1 Mo1 Mo2 100.04(6) 2_556 .
O1 Mo1 N5 167.00(9) 2_556 .
Mo2 Mo1 N5 92.93(7) . .
O1 Mo1 N3 90.87(10) 2_556 .
Mo2 Mo1 N3 93.44(7) . .
N5 Mo1 N3 89.16(10) . .
O1 Mo1 N7 87.76(10) 2_556 .
Mo2 Mo1 N7 93.66(7) . .
N5 Mo1 N7 90.62(10) . .
N3 Mo1 N7 172.89(10) . .
Mo1 Mo2 N6 91.68(7) . .
Mo1 Mo2 N4 92.23(7) . .
N6 Mo2 N4 91.13(10) . .
Mo1 Mo2 N2 91.85(7) . .
N6 Mo2 N2 176.14(10) . .
N4 Mo2 N2 90.29(10) . .
Mo1 Mo2 N1 98.60(6) . .
N6 Mo2 N1 89.98(9) . .
N4 Mo2 N1 169.08(9) . .
N2 Mo2 N1 87.95(10) . .
C1 N1 C11 115.5(2) . .
C1 N1 Mo2 135.5(2) . .
C11 N1 Mo2 109.00(18) . .
C30 N2 C31 117.4(3) . .
C30 N2 Mo2 117.0(2) . .
C31 N2 Mo2 125.3(2) . .
C30 N3 C21 119.9(3) . .
C30 N3 Mo1 117.7(2) . .
C21 N3 Mo1 121.7(2) . .
C50 N4 C51 118.5(3) . .
C50 N4 Mo2 116.6(2) . .
C51 N4 Mo2 124.18(19) . .
C50 N5 C41 119.4(3) . .
C50 N5 Mo1 118.2(2) . .
C41 N5 Mo1 119.9(2) . .
C70 N6 C71 114.3(3) . .
C70 N6 Mo2 117.4(2) . .
C71 N6 Mo2 128.3(2) . .
C70 N7 C61 115.2(5) . .
C70 N7 C61B 125(3) . .
C61 N7 C61B 12.1(14) . .
C70 N7 Mo1 115.9(2) . .
C61 N7 Mo1 128.9(5) . .
C61B N7 Mo1 119(2) . .
C1 O1 Mo1 138.08(19) . 2_556
C44 O5 C47 117.3(3) . .
O1 C1 N1 122.2(3) . .
O1 C1 C1 118.8(3) . 2_556
N1 C1 C1 118.9(3) . 2_556
C16 C11 C12 118.5(3) . .
C16 C11 N1 119.5(3) . .
C12 C11 N1 121.8(3) . .
C13 C12 C11 120.4(4) . .
C12 C13 C14 120.5(4) . .
C15 C14 C13 119.6(3) . .
C14 C15 C16 120.1(4) . .
C11 C16 C15 120.9(4) . .
C26 C21 C22 117.3(3) . .
C26 C21 N3 123.9(3) . .
C22 C21 N3 118.5(3) . .
C23 C22 C21 120.9(3) . .
C24 C23 C22 120.8(3) . .
C25 C24 C23 119.0(3) . .
C25 C24 O3A 124.0(3) . .
C23 C24 O3A 116.9(3) . .
C24 C25 C26 120.1(3) . .
C21 C26 C25 121.8(3) . .
C24 O3A C27A 116.6(3) . .
N2 C30 N3 119.9(3) . .
C36 C31 C32 117.6(3) . .
C36 C31 N2 123.0(3) . .
C32 C31 N2 119.3(3) . .
C33 C32 C31 121.5(3) . .
C34 C33 C32 119.9(3) . .
C33 C34 O4 124.8(3) . .
C33 C34 C35 119.6(3) . .
O4 C34 C35 115.6(3) . .
C36 C35 C34 120.3(3) . .
C35 C36 C31 121.2(3) . .
C34 O4 C37 116.7(3) . .
C42 C41 C46 118.1(3) . .
C42 C41 N5 119.5(3) . .
C46 C41 N5 122.0(3) . .
C41 C42 C43 120.9(3) . .
C44 C43 C42 120.0(3) . .
O5 C44 C43 125.0(4) . .
O5 C44 C45 115.3(3) . .
C43 C44 C45 119.7(3) . .
C46 C45 C44 119.8(3) . .
C45 C46 C41 121.5(3) . .
N4 C50 N5 119.7(3) . .
C52 C51 C56 117.5(3) . .
C52 C51 N4 122.6(3) . .
C56 C51 N4 119.7(3) . .
C53 C52 C51 121.3(3) . .
C54 C53 C52 120.2(4) . .
O6B C54 C53 121.2(5) . .
O6B C54 C55 119.1(5) . .
C53 C54 C55 119.6(3) . .
O6B C54 O6A 24.0(11) . .
C53 C54 O6A 132.5(12) . .
C55 C54 O6A 105.1(11) . .
C56 C55 C54 120.0(3) . .
C55 C56 C51 121.5(3) . .
C57A O6A C54 113(2) . .
C54 O6B C57B 118.9(7) . .
C66 C61 C62 118.1(3) . .
C66 C61 N7 123.2(4) . .
C62 C61 N7 118.6(4) . .
C61 C62 C63 120.7(4) . .
C64 C63 C62 120.0(4) . .
C63 C64 C65 120.0(4) . .
C63 C64 O7 124.8(4) . .
C65 C64 O7 115.2(4) . .
C64 C65 C66 120.1(4) . .
C65 C66 C61 121.0(4) . .
C64 O7 C67 118.4(5) . .
C66B C61B C62B 118.1(9) . .
C66B C61B N7 117(2) . .
C62B C61B N7 125(2) . .
C63B C62B C61B 120.6(11) . .
C64B C63B C62B 120.1(11) . .
O7B C64B C65B 120(2) . .
O7B C64B C63B 120(2) . .
C65B C64B C63B 119.8(10) . .
C64B C65B C66B 120.2(11) . .
C61B C66B C65B 120.9(10) . .
C64B O7B C67B 119(2) . .
N6 C70 N7 121.0(3) . .
C76 C71 C72 118.3(3) . .
C76 C71 N6 121.2(3) . .
C72 C71 N6 120.5(3) . .
C73 C72 C71 121.1(3) . .
C72 C73 C74 120.2(3) . .
O8 C74 C75 125.0(3) . .
O8 C74 C73 115.2(3) . .
C75 C74 C73 119.7(3) . .
C74 C75 C76 120.0(3) . .
C75 C76 C71 120.8(3) . .
C74 O8 C77 117.5(3) . .
Cl2 C1S Cl2 59.7(7) . 2_556
Cl2 C1S Cl1 45.2(3) . 2_556
Cl2 C1S Cl1 104.1(6) 2_556 2_556
Cl2 C1S Cl1 104.1(6) . .
Cl2 C1S Cl1 45.2(3) 2_556 .
Cl1 C1S Cl1 149.2(8) 2_556 .
Cl2 Cl1 C1S 62.8(4) 2_556 .
Cl1 Cl2 Cl2 130.8(4) 2_556 2_556
Cl1 Cl2 C1S 72.0(5) 2_556 .
Cl2 Cl2 C1S 60.2(3) 2_556 .
Cl3 C2S Cl3 107.9(8) . 7_446
C2S Cl3 C2S 72.1(8) . 7_446
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 2.086(2) 2_556
Mo1 Mo2 2.0947(4) .
Mo1 N5 2.118(3) .
Mo1 N3 2.125(3) .
Mo1 N7 2.148(3) .
Mo2 N6 2.159(3) .
Mo2 N4 2.163(3) .
Mo2 N2 2.169(3) .
Mo2 N1 2.202(2) .
N1 C1 1.326(4) .
N1 C11 1.444(4) .
N2 C30 1.325(4) .
N2 C31 1.430(4) .
N3 C30 1.327(4) .
N3 C21 1.422(4) .
N4 C50 1.325(4) .
N4 C51 1.422(4) .
N5 C50 1.326(4) .
N5 C41 1.424(4) .
N6 C70 1.315(4) .
N6 C71 1.432(4) .
N7 C70 1.329(4) .
N7 C61 1.430(4) .
N7 C61B 1.430(9) .
O1 C1 1.279(3) .
O1 Mo1 2.086(2) 2_556
O5 C44 1.377(4) .
O5 C47 1.414(6) .
C1 C1 1.519(6) 2_556
C11 C16 1.381(5) .
C11 C12 1.388(5) .
C12 C13 1.382(5) .
C13 C14 1.383(6) .
C14 C15 1.364(6) .
C15 C16 1.391(5) .
C21 C26 1.385(4) .
C21 C22 1.393(4) .
C22 C23 1.384(5) .
C23 C24 1.379(5) .
C24 C25 1.374(5) .
C24 O3A 1.380(4) .
C25 C26 1.388(4) .
O3A C27A 1.426(5) .
C31 C36 1.390(5) .
C31 C32 1.390(5) .
C32 C33 1.384(5) .
C33 C34 1.374(5) .
C34 O4 1.382(4) .
C34 C35 1.385(5) .
C35 C36 1.377(5) .
O4 C37 1.419(5) .
C41 C42 1.383(5) .
C41 C46 1.390(5) .
C42 C43 1.396(5) .
C43 C44 1.378(5) .
C44 C45 1.387(5) .
C45 C46 1.379(5) .
C51 C52 1.392(5) .
C51 C56 1.398(5) .
C52 C53 1.383(5) .
C53 C54 1.377(6) .
C54 O6B 1.364(11) .
C54 C55 1.390(5) .
C54 O6A 1.52(3) .
C55 C56 1.374(5) .
O6A C57A 1.43(4) .
O6B C57B 1.412(11) .
C61 C66 1.391(5) .
C61 C62 1.393(5) .
C62 C63 1.395(5) .
C63 C64 1.378(6) .
C64 C65 1.378(6) .
C64 O7 1.390(5) .
C65 C66 1.388(5) .
O7 C67 1.399(7) .
C61B C66B 1.387(9) .
C61B C62B 1.393(9) .
C62B C63B 1.391(9) .
C63B C64B 1.375(9) .
C64B O7B 1.37(3) .
C64B C65B 1.373(9) .
C65B C66B 1.389(9) .
O7B C67B 1.42(4) .
C71 C76 1.392(4) .
C71 C72 1.394(5) .
C72 C73 1.371(5) .
C73 C74 1.392(5) .
C74 O8 1.372(4) .
C74 C75 1.376(5) .
C75 C76 1.391(5) .
O8 C77 1.418(5) .
C1S Cl2 1.759(11) .
C1S Cl2 1.759(11) 2_556
C1S Cl1 1.881(6) 2_556
C1S Cl1 1.881(6) .
Cl1 Cl2 1.403(9) 2_556
Cl2 Cl1 1.403(9) 2_556
Cl2 Cl2 1.750(13) 2_556
C2S Cl3 1.661(15) .
C2S Cl3 1.867(16) 7_446
Cl3 C2S 1.867(16) 7_446
