#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:30:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179504 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/01/4340147.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_4340147
loop_
_publ_author_name
'Cotton, F. Albert'
'Li, Zhong'
'Liu, Chun Y.'
'Murillo, Carlos A.'
'Villagrán, Dino'
_publ_section_title
;
 Strong electronic interaction between two dimolybdenum units linked by a
 tetraazatetracene.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              767
_journal_page_last               778
_journal_paper_doi               10.1021/ic051614d
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C104 H98 Mo4 N16 O12,4(C H2 Cl2)'
_chemical_formula_sum            'C108 H106 Cl8 Mo4 N16 O12'
_chemical_formula_weight         2487.45
_chemical_name_common            '[Mo2(DAnif)3]2(C14H8N4),4CH2Cl2'
_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                60.3200(10)
_cell_angle_beta                 89.8580(10)
_cell_angle_gamma                84.8970(10)
_cell_formula_units_Z            1
_cell_length_a                   12.3728(8)
_cell_length_b                   15.8644(10)
_cell_length_c                   15.9487(10)
_cell_measurement_reflns_used    7516
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.989
_cell_measurement_theta_min      2.162
_cell_volume                     2705.9(3)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'BRUKER SMART 1000 CCD'
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11486
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         'None (area detector data)'
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.9316
_exptl_absorpt_correction_T_min  0.7621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       niddle
_exptl_crystal_F_000             1266
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         9370
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0465P)²+4.2469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                7860
_reflns_number_total             9370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051614drom20050920_035939.cif
_cod_data_source_block           xl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               4340147
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 0.39323(2) 0.677685(19) 0.076257(19) 0.02190(9) Uani 1 1 d . . .
Mo2 Mo 0.30157(2) 0.713673(19) -0.049274(19) 0.02197(9) Uani 1 1 d . . .
N1 N 0.4880(2) 0.55730(19) 0.07539(18) 0.0223(5) Uani 1 1 d . . .
N2 N 0.3949(2) 0.60190(19) -0.06744(18) 0.0217(5) Uani 1 1 d . . .
N3 N 0.5075(2) 0.7811(2) -0.0052(2) 0.0265(6) Uani 1 1 d . . .
N4 N 0.4012(2) 0.8251(2) -0.14216(19) 0.0270(6) Uani 1 1 d . . .
N5 N 0.3005(2) 0.7887(2) 0.09521(19) 0.0265(6) Uani 1 1 d . . .
N6 N 0.1955(2) 0.8239(2) -0.0394(2) 0.0273(6) Uani 1 1 d . . .
N7 N 0.2827(2) 0.5761(2) 0.16844(19) 0.0265(6) Uani 1 1 d . . .
N8 N 0.1834(2) 0.6167(2) 0.02952(19) 0.0260(6) Uani 1 1 d . . .
O3 O 0.8292(3) 0.9137(3) 0.1327(3) 0.0675(9) Uani 1 1 d . . .
O4 O 0.2887(3) 1.1240(2) -0.5197(2) 0.0704(10) Uani 1 1 d . . .
O5 O 0.3431(2) 0.7893(3) 0.4437(2) 0.0580(8) Uani 1 1 d . . .
O6 O -0.1882(2) 0.9749(2) -0.27157(19) 0.0457(7) Uani 1 1 d . . .
O7 O 0.3215(2) 0.3323(2) 0.57047(18) 0.0461(7) Uani 1 1 d . . .
O8 O -0.2148(2) 0.6640(2) -0.16185(19) 0.0440(7) Uani 1 1 d . . .
C1 C 0.4704(2) 0.5403(2) 0.0022(2) 0.0215(6) Uani 1 1 d . . .
C2 C 0.4826(3) 0.8393(2) -0.0991(2) 0.0298(7) Uani 1 1 d . . .
H2A H 0.5235 0.8911 -0.1350 0.036 Uiso 1 1 calc R . .
C3 C 0.2155(3) 0.8377(2) 0.0345(2) 0.0274(7) Uani 1 1 d . . .
H3A H 0.1697 0.8818 0.0437 0.033 Uiso 1 1 calc R . .
C4 C 0.1956(3) 0.5683(2) 0.1248(2) 0.0283(7) Uani 1 1 d . . .
H4A H 0.1432 0.5287 0.1615 0.034 Uiso 1 1 calc R . .
C11 C 0.5613(2) 0.4899(2) 0.1511(2) 0.0245(7) Uani 1 1 d . . .
C12 C 0.5763(3) 0.4990(3) 0.2329(2) 0.0319(8) Uani 1 1 d . . .
H12A H 0.5378 0.5501 0.2366 0.038 Uiso 1 1 calc R . .
C13 C 0.6475(3) 0.4332(3) 0.3087(3) 0.0399(9) Uani 1 1 d . . .
H13A H 0.6564 0.4401 0.3628 0.048 Uiso 1 1 calc R . .
C21 C 0.3810(2) 0.5879(2) -0.1464(2) 0.0238(7) Uani 1 1 d . . .
C22 C 0.3087(3) 0.6532(3) -0.2239(2) 0.0304(7) Uani 1 1 d . . .
H22A H 0.2696 0.7046 -0.2212 0.036 Uiso 1 1 calc R . .
C23 C 0.2945(3) 0.6427(3) -0.3037(3) 0.0365(8) Uani 1 1 d . . .
H23A H 0.2461 0.6866 -0.3542 0.044 Uiso 1 1 calc R . .
C31 C 0.5930(3) 0.8099(3) 0.0319(2) 0.0296(7) Uani 1 1 d . . .
C32 C 0.6732(3) 0.7433(3) 0.0954(3) 0.0378(9) Uani 1 1 d . . .
H32A H 0.6737 0.6775 0.1147 0.045 Uiso 1 1 calc R . .
C33 C 0.7558(3) 0.7759(4) 0.1314(3) 0.0487(11) Uani 1 1 d . . .
H33A H 0.8113 0.7321 0.1740 0.058 Uiso 1 1 calc R . .
C34 C 0.7515(3) 0.8748(3) 0.1013(3) 0.0452(10) Uani 1 1 d . . .
C35 C 0.6728(4) 0.9401(3) 0.0397(3) 0.0496(10) Uani 1 1 d . . .
H35A H 0.6718 1.0057 0.0210 0.060 Uiso 1 1 calc R . .
C36 C 0.5945(3) 0.9089(3) 0.0048(3) 0.0416(9) Uani 1 1 d . . .
H36A H 0.5404 0.9543 -0.0381 0.050 Uiso 1 1 calc R . .
C37 C 0.9027(4) 0.8512(5) 0.2070(4) 0.0762(16) Uani 1 1 d . . .
H37A H 0.9499 0.8883 0.2204 0.114 Uiso 1 1 calc R . .
H37B H 0.9449 0.8096 0.1887 0.114 Uiso 1 1 calc R . .
H37C H 0.8644 0.8121 0.2637 0.114 Uiso 1 1 calc R . .
C41 C 0.3760(3) 0.9005(2) -0.2406(2) 0.0288(7) Uani 1 1 d . . .
C42 C 0.3878(3) 0.8830(3) -0.3165(3) 0.0424(9) Uani 1 1 d . . .
H42A H 0.4148 0.8212 -0.3044 0.051 Uiso 1 1 calc R . .
C43 C 0.3604(4) 0.9555(3) -0.4105(3) 0.0484(11) Uani 1 1 d . . .
H43A H 0.3694 0.9423 -0.4609 0.058 Uiso 1 1 calc R . .
C44 C 0.3198(4) 1.0472(3) -0.4297(3) 0.0452(10) Uani 1 1 d . . .
C45 C 0.3085(4) 1.0661(3) -0.3540(3) 0.0540(12) Uani 1 1 d . . .
H45A H 0.2822 1.1282 -0.3664 0.065 Uiso 1 1 calc R . .
C46 C 0.3359(4) 0.9935(3) -0.2601(3) 0.0436(10) Uani 1 1 d . . .
H46A H 0.3275 1.0068 -0.2098 0.052 Uiso 1 1 calc R . .
C47 C 0.3000(5) 1.1088(4) -0.6001(3) 0.0786(17) Uani 1 1 d . . .
H47A H 0.2762 1.1681 -0.6583 0.118 Uiso 1 1 calc R . .
H47B H 0.2567 1.0583 -0.5923 0.118 Uiso 1 1 calc R . .
H47C H 0.3749 1.0897 -0.6039 0.118 Uiso 1 1 calc R . .
C51 C 0.3110(3) 0.7977(2) 0.1791(2) 0.0277(7) Uani 1 1 d . . .
C52 C 0.4125(3) 0.8013(3) 0.2133(3) 0.0322(8) Uani 1 1 d . . .
H52A H 0.4724 0.8057 0.1766 0.039 Uiso 1 1 calc R . .
C53 C 0.4268(3) 0.7986(3) 0.3011(3) 0.0392(9) Uani 1 1 d . . .
H53A H 0.4958 0.8006 0.3226 0.047 Uiso 1 1 calc R . .
C54 C 0.3385(3) 0.7928(3) 0.3565(3) 0.0400(9) Uani 1 1 d . . .
C55 C 0.2359(3) 0.7899(3) 0.3224(3) 0.0472(10) Uani 1 1 d . . .
H55A H 0.1760 0.7859 0.3590 0.057 Uiso 1 1 calc R . .
C56 C 0.2226(3) 0.7927(3) 0.2359(3) 0.0395(9) Uani 1 1 d . . .
H56A H 0.1534 0.7913 0.2143 0.047 Uiso 1 1 calc R . .
C57 C 0.4463(4) 0.7863(4) 0.4829(3) 0.0640(14) Uani 1 1 d . . .
H57A H 0.4385 0.7835 0.5441 0.096 Uiso 1 1 calc R . .
H57B H 0.4797 0.8438 0.4396 0.096 Uiso 1 1 calc R . .
H57C H 0.4910 0.7296 0.4917 0.096 Uiso 1 1 calc R . .
C61 C 0.0971(3) 0.8689(2) -0.0969(2) 0.0282(7) Uani 1 1 d . . .
C62 C 0.0923(3) 0.8835(3) -0.1899(3) 0.0372(8) Uani 1 1 d . . .
H62A H 0.1546 0.8692 -0.2150 0.045 Uiso 1 1 calc R . .
C63 C -0.0035(3) 0.9191(3) -0.2462(3) 0.0411(9) Uani 1 1 d . . .
H63A H -0.0051 0.9278 -0.3083 0.049 Uiso 1 1 calc R . .
C64 C -0.0963(3) 0.9416(3) -0.2108(3) 0.0331(8) Uani 1 1 d . . .
C65 C -0.0926(3) 0.9296(3) -0.1186(3) 0.0390(9) Uani 1 1 d . . .
H65A H -0.1543 0.9466 -0.0947 0.047 Uiso 1 1 calc R . .
C66 C 0.0031(3) 0.8926(3) -0.0625(3) 0.0380(9) Uani 1 1 d . . .
H66A H 0.0045 0.8833 -0.0001 0.046 Uiso 1 1 calc R . .
C67 C -0.2882(3) 0.9646(4) -0.2261(3) 0.0521(11) Uani 1 1 d . . .
H67A H -0.3470 0.9895 -0.2741 0.078 Uiso 1 1 calc R . .
H67B H -0.2918 1.0004 -0.1920 0.078 Uiso 1 1 calc R . .
H67C H -0.2938 0.8969 -0.1814 0.078 Uiso 1 1 calc R . .
C71 C 0.2951(3) 0.5134(2) 0.2711(2) 0.0285(7) Uani 1 1 d . . .
C72 C 0.2717(3) 0.4165(3) 0.3160(3) 0.0347(8) Uani 1 1 d . . .
H72A H 0.2501 0.3903 0.2785 0.042 Uiso 1 1 calc R . .
C73 C 0.2803(3) 0.3590(3) 0.4155(3) 0.0394(9) Uani 1 1 d . . .
H73A H 0.2626 0.2950 0.4446 0.047 Uiso 1 1 calc R . .
C74 C 0.3150(3) 0.3957(3) 0.4721(2) 0.0351(8) Uani 1 1 d . . .
C75 C 0.3420(3) 0.4907(3) 0.4288(3) 0.0377(9) Uani 1 1 d . . .
H75A H 0.3666 0.5158 0.4662 0.045 Uiso 1 1 calc R . .
C76 C 0.3318(3) 0.5481(3) 0.3286(2) 0.0347(8) Uani 1 1 d . . .
H76A H 0.3505 0.6118 0.2996 0.042 Uiso 1 1 calc R . .
C77 C 0.3444(4) 0.3715(3) 0.6301(3) 0.0553(12) Uani 1 1 d . . .
H77A H 0.3479 0.3208 0.6966 0.083 Uiso 1 1 calc R . .
H77B H 0.2880 0.4217 0.6202 0.083 Uiso 1 1 calc R . .
H77C H 0.4127 0.3987 0.6143 0.083 Uiso 1 1 calc R . .
C81 C 0.0794(3) 0.6233(2) -0.0138(2) 0.0264(7) Uani 1 1 d . . .
C82 C 0.0734(3) 0.6116(3) -0.0939(3) 0.0322(8) Uani 1 1 d . . .
H82A H 0.1364 0.5941 -0.1158 0.039 Uiso 1 1 calc R . .
C83 C -0.0257(3) 0.6259(3) -0.1419(3) 0.0356(8) Uani 1 1 d . . .
H83A H -0.0286 0.6193 -0.1966 0.043 Uiso 1 1 calc R . .
C84 C -0.1202(3) 0.6500(3) -0.1087(2) 0.0305(7) Uani 1 1 d . . .
C85 C -0.1156(3) 0.6601(3) -0.0280(3) 0.0364(8) Uani 1 1 d . . .
H85A H -0.1791 0.6752 -0.0048 0.044 Uiso 1 1 calc R . .
C86 C -0.0157(3) 0.6475(3) 0.0189(3) 0.0350(8) Uani 1 1 d . . .
H86A H -0.0128 0.6554 0.0728 0.042 Uiso 1 1 calc R . .
C87 C -0.3139(3) 0.6597(4) -0.1162(3) 0.0536(11) Uani 1 1 d . . .
H87A H -0.3734 0.6715 -0.1605 0.080 Uiso 1 1 calc R . .
H87B H -0.3204 0.7083 -0.0969 0.080 Uiso 1 1 calc R . .
H87C H -0.3153 0.5963 -0.0603 0.080 Uiso 1 1 calc R . .
Cl1 Cl 0.0036(6) 0.7443(4) 0.5375(6) 0.141(3) Uani 0.50 1 d PD A 1
C1S C 0.0208(17) 0.8676(8) 0.4798(9) 0.120(7) Uani 0.50 1 d PD A 1
H1SA H 0.0485 0.8876 0.4163 0.144 Uiso 0.50 1 calc PR A 1
H1SB H -0.0486 0.9051 0.4714 0.144 Uiso 0.50 1 calc PR A 1
Cl2 Cl 0.1110(4) 0.8899(3) 0.5477(3) 0.0705(9) Uani 0.50 1 d PD A 1
Cl1B Cl -0.0240(6) 0.7765(7) 0.4774(6) 0.178(3) Uani 0.50 1 d PD B 2
C1SB C -0.0271(14) 0.832(2) 0.549(2) 0.193(13) Uani 0.50 1 d PD B 2
H1SC H -0.0847 0.8848 0.5251 0.231 Uiso 0.50 1 calc PR B 2
H1SD H -0.0421 0.7844 0.6152 0.231 Uiso 0.50 1 calc PR B 2
Cl2B Cl 0.0958(9) 0.8754(9) 0.5484(10) 0.246(6) Uani 0.50 1 d PD B 2
Cl3 Cl -0.0615(2) 0.5138(2) 0.30020(18) 0.1442(9) Uani 1 1 d D . .
C2S C 0.0385(6) 0.5444(8) 0.3526(7) 0.145(4) Uani 1 1 d D . .
H2SA H 0.0742 0.4849 0.4059 0.175 Uiso 1 1 calc R . .
H2SB H 0.0924 0.5750 0.3054 0.175 Uiso 1 1 calc R . .
Cl4 Cl -0.0064(3) 0.62046(18) 0.3944(2) 0.1671(11) Uani 1 1 d 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
Mo2 Mo1 N1 93.26(7) . .
Mo2 Mo1 N7 92.58(7) . .
N1 Mo1 N7 88.26(10) . .
Mo2 Mo1 N3 92.00(7) . .
N1 Mo1 N3 93.84(10) . .
N7 Mo1 N3 174.85(10) . .
Mo2 Mo1 N5 92.41(7) . .
N1 Mo1 N5 173.35(10) . .
N7 Mo1 N5 88.01(10) . .
N3 Mo1 N5 89.44(10) . .
Mo1 Mo2 N8 92.93(7) . .
Mo1 Mo2 N4 93.67(7) . .
N8 Mo2 N4 171.75(10) . .
Mo1 Mo2 N6 93.12(7) . .
N8 Mo2 N6 85.74(10) . .
N4 Mo2 N6 88.97(10) . .
Mo1 Mo2 N2 92.11(7) . .
N8 Mo2 N2 91.59(10) . .
N4 Mo2 N2 93.10(10) . .
N6 Mo2 N2 174.24(10) . .
C1 N1 C11 117.3(3) . .
C1 N1 Mo1 118.6(2) . .
C11 N1 Mo1 123.9(2) . .
C1 N2 C21 117.2(3) . .
C1 N2 Mo2 118.7(2) . .
C21 N2 Mo2 124.1(2) . .
C2 N3 C31 114.5(3) . .
C2 N3 Mo1 116.4(2) . .
C31 N3 Mo1 127.5(2) . .
C2 N4 C41 114.7(3) . .
C2 N4 Mo2 116.0(2) . .
C41 N4 Mo2 127.5(2) . .
C3 N5 C51 117.9(3) . .
C3 N5 Mo1 117.2(2) . .
C51 N5 Mo1 123.5(2) . .
C3 N6 C61 119.1(3) . .
C3 N6 Mo2 116.7(2) . .
C61 N6 Mo2 123.3(2) . .
C4 N7 C71 116.5(3) . .
C4 N7 Mo1 116.5(2) . .
C71 N7 Mo1 127.0(2) . .
C4 N8 C81 118.3(3) . .
C4 N8 Mo2 117.6(2) . .
C81 N8 Mo2 121.6(2) . .
C37 O3 C34 119.1(4) . .
C44 O4 C47 118.0(4) . .
C54 O5 C57 117.6(3) . .
C64 O6 C67 115.7(3) . .
C74 O7 C77 116.9(3) . .
C84 O8 C87 117.3(3) . .
N1 C1 N2 117.1(3) . .
N1 C1 C1 121.7(3) . 2_665
N2 C1 C1 121.2(3) . 2_665
N4 C2 N3 121.3(3) . .
N6 C3 N5 120.4(3) . .
N8 C4 N7 120.2(3) . .
C12 C11 C21 119.2(3) . 2_665
C12 C11 N1 120.0(3) . .
C21 C11 N1 120.8(3) 2_665 .
C13 C12 C11 121.1(3) . .
C23 C13 C12 119.8(3) 2_665 .
N2 C21 C22 119.8(3) . .
N2 C21 C11 121.6(3) . 2_665
C22 C21 C11 118.7(3) . 2_665
C23 C22 C21 121.3(3) . .
C22 C23 C13 119.9(3) . 2_665
C32 C31 C36 118.7(3) . .
C32 C31 N3 121.7(3) . .
C36 C31 N3 119.6(3) . .
C31 C32 C33 119.4(4) . .
C34 C33 C32 118.4(4) . .
C35 C34 C33 122.3(4) . .
C35 C34 O3 115.2(4) . .
C33 C34 O3 122.5(4) . .
C34 C35 C36 119.2(4) . .
C35 C36 C31 122.0(4) . .
C42 C41 C46 118.5(3) . .
C42 C41 N4 121.9(3) . .
C46 C41 N4 119.6(3) . .
C41 C42 C43 121.3(4) . .
C44 C43 C42 120.1(4) . .
O4 C44 C43 125.1(4) . .
O4 C44 C45 115.7(4) . .
C43 C44 C45 119.2(4) . .
C46 C45 C44 120.5(4) . .
C45 C46 C41 120.4(4) . .
C52 C51 C56 117.3(3) . .
C52 C51 N5 120.4(3) . .
C56 C51 N5 121.9(3) . .
C51 C52 C53 121.7(3) . .
C54 C53 C52 120.1(3) . .
O5 C54 C53 125.1(4) . .
O5 C54 C55 116.2(3) . .
C53 C54 C55 118.8(3) . .
C56 C55 C54 120.8(4) . .
C55 C56 C51 121.4(4) . .
C62 C61 C66 117.8(3) . .
C62 C61 N6 118.6(3) . .
C66 C61 N6 123.5(3) . .
C63 C62 C61 121.2(3) . .
C64 C63 C62 120.4(3) . .
C63 C64 O6 116.2(3) . .
C63 C64 C65 119.3(3) . .
O6 C64 C65 124.6(3) . .
C66 C65 C64 119.8(3) . .
C65 C66 C61 121.5(3) . .
C76 C71 C72 118.0(3) . .
C76 C71 N7 120.0(3) . .
C72 C71 N7 122.0(3) . .
C73 C72 C71 120.6(3) . .
C74 C73 C72 120.5(3) . .
O7 C74 C73 116.0(3) . .
O7 C74 C75 124.2(3) . .
C73 C74 C75 119.7(3) . .
C74 C75 C76 119.1(3) . .
C71 C76 C75 121.9(3) . .
C82 C81 C86 118.7(3) . .
C82 C81 N8 119.7(3) . .
C86 C81 N8 121.4(3) . .
C81 C82 C83 120.6(3) . .
C84 C83 C82 120.2(3) . .
C85 C84 C83 119.7(3) . .
C85 C84 O8 124.2(3) . .
C83 C84 O8 116.1(3) . .
C84 C85 C86 119.9(3) . .
C81 C86 C85 120.8(3) . .
Cl2 C1S Cl1 109.8(7) . .
Cl2B C1SB Cl1B 110.1(9) . .
Cl4 C2S Cl3 114.7(4) . .
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 2.0939(4) . y
Mo1 N1 2.156(3) . y
Mo1 N7 2.160(3) . y
Mo1 N3 2.161(3) . y
Mo1 N5 2.162(3) . y
Mo2 N8 2.135(3) . y
Mo2 N4 2.150(3) . y
Mo2 N6 2.161(3) . y
Mo2 N2 2.169(3) . y
N1 C1 1.343(4) . ?
N1 C11 1.407(4) . ?
N2 C1 1.353(4) . ?
N2 C21 1.397(4) . ?
N3 C2 1.332(4) . ?
N3 C31 1.426(4) . ?
N4 C2 1.317(4) . ?
N4 C41 1.438(4) . ?
N5 C3 1.328(4) . ?
N5 C51 1.421(4) . ?
N6 C3 1.328(4) . ?
N6 C61 1.426(4) . ?
N7 C4 1.331(4) . ?
N7 C71 1.434(4) . ?
N8 C4 1.322(4) . ?
N8 C81 1.433(4) . ?
O3 C37 1.376(6) . ?
O3 C34 1.403(5) . ?
O4 C44 1.372(5) . ?
O4 C47 1.422(6) . ?
O5 C54 1.365(4) . ?
O5 C57 1.410(5) . ?
O6 C64 1.379(4) . ?
O6 C67 1.414(5) . ?
O7 C74 1.379(4) . ?
O7 C77 1.411(5) . ?
O8 C84 1.383(4) . ?
O8 C87 1.414(5) . ?
C1 C1 1.450(6) 2_665 ?
C11 C12 1.395(5) . ?
C11 C21 1.405(5) 2_665 ?
C12 C13 1.386(5) . ?
C13 C23 1.383(5) 2_665 ?
C21 C22 1.405(4) . ?
C21 C11 1.405(5) 2_665 ?
C22 C23 1.376(5) . ?
C23 C13 1.383(5) 2_665 ?
C31 C32 1.373(5) . ?
C31 C36 1.409(5) . ?
C32 C33 1.426(6) . ?
C33 C34 1.391(6) . ?
C34 C35 1.343(6) . ?
C35 C36 1.360(6) . ?
C41 C42 1.375(5) . ?
C41 C46 1.390(5) . ?
C42 C43 1.383(5) . ?
C43 C44 1.375(6) . ?
C44 C45 1.385(6) . ?
C45 C46 1.381(5) . ?
C51 C52 1.387(5) . ?
C51 C56 1.401(5) . ?
C52 C53 1.391(5) . ?
C53 C54 1.384(5) . ?
C54 C55 1.395(6) . ?
C55 C56 1.368(5) . ?
C61 C62 1.384(5) . ?
C61 C66 1.384(5) . ?
C62 C63 1.383(5) . ?
C63 C64 1.374(5) . ?
C64 C65 1.386(5) . ?
C65 C66 1.382(5) . ?
C71 C76 1.376(5) . ?
C71 C72 1.397(5) . ?
C72 C73 1.384(5) . ?
C73 C74 1.380(5) . ?
C74 C75 1.385(5) . ?
C75 C76 1.393(5) . ?
C81 C82 1.381(5) . ?
C81 C86 1.385(5) . ?
C82 C83 1.387(5) . ?
C83 C84 1.382(5) . ?
C84 C85 1.375(5) . ?
C85 C86 1.393(5) . ?
Cl1 C1S 1.734(10) . ?
C1S Cl2 1.732(11) . ?
Cl1B C1SB 1.753(12) . ?
C1SB Cl2B 1.724(11) . ?
Cl3 C2S 1.725(8) . ?
C2S Cl4 1.699(8) . ?
