#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/92/4319214.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_4319214
loop_
_publ_author_name
'F. Albert Cotton'
'Chun Lin'
'Carlos A. Murillo'
_publ_section_title
;
 Connecting Pairs of Dimetal Units To Form Molecular Loops
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              472
_journal_page_last               477
_journal_paper_doi               10.1021/ic0010151
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         '[Mo2(DAniF)2]2[O2CH2PhCH2CO2]2.(3.5CH3CN)'
_chemical_formula_sum            'C87 H86.5 Mo4 N11.5 O16'
_chemical_formula_weight         1932.94
_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                98.72(1)
_cell_angle_beta                 96.98(1)
_cell_angle_gamma                114.92(1)
_cell_formula_units_Z            2
_cell_length_a                   16.194(3)
_cell_length_b                   17.347(3)
_cell_length_c                   17.559(3)
_cell_measurement_reflns_used    238
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.0
_cell_volume                     4326.1(14)
_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 0.946
_diffrn_measured_fraction_theta_max 0.946
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20959
_diffrn_reflns_theta_full        22.59
_diffrn_reflns_theta_max         22.59
_diffrn_reflns_theta_min         2.34
_diffrn_standards_number         'None (area detector data)'
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1970
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1021
_refine_ls_number_reflns         10841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_obs          0.0702
_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)+(0.0442P)²+46.8251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1695
_refine_ls_wR_factor_obs         0.1522
_reflns_number_total             10841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0010151_2.cif
_cod_data_source_block           cmpd_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+46.8251P] 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^)+(0.0442P)^2^+46.8251P] 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        4326.1(13)
_cod_original_formula_sum        'C87 H86.50 Mo4 N11.50 O16'
_cod_database_code               4319214
#BEGIN Tags that were not found in dictionaries:
_reflns_number_obs               8702
#END Tags that were not found in dictionaries
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.44587(5) 0.69070(5) 0.04187(4) 0.0276(2) Uani 1 d . . .
Mo2 Mo 0.38741(5) 0.65782(5) 0.13884(4) 0.0295(2) Uani 1 d . . .
Mo3 Mo 0.15180(5) 0.22442(5) 0.29962(5) 0.0328(2) Uani 1 d . . .
Mo4 Mo 0.12405(5) 0.09339(5) 0.28775(5) 0.0329(2) Uani 1 d . . .
N1 N 0.5594(5) 0.8077(4) 0.1099(4) 0.0292(17) Uani 1 d . . .
N2 N 0.4948(5) 0.7725(5) 0.2161(4) 0.0350(18) Uani 1 d . . .
N3 N 0.3644(5) 0.7565(4) 0.0142(4) 0.0291(17) Uani 1 d . . .
N4 N 0.3009(5) 0.7222(5) 0.1208(4) 0.0345(18) Uani 1 d . . .
N5 N 0.0121(5) 0.1990(5) 0.2982(4) 0.0348(18) Uani 1 d . . .
N6 N -0.0196(5) 0.0544(5) 0.2861(4) 0.0346(18) Uani 1 d . . .
N7 N 0.1915(5) 0.2523(5) 0.4233(4) 0.0377(19) Uani 1 d . . .
N8 N 0.1600(5) 0.1090(5) 0.4108(4) 0.0362(18) Uani 1 d . . .
O1 O 0.8416(4) 1.0491(4) -0.0065(4) 0.0494(18) Uani 1 d . . .
O2 O 0.4846(9) 0.8931(9) 0.5246(5) 0.122(4) Uani 1 d . . .
O3 O 0.3974(7) 0.9111(7) -0.2439(6) 0.091(3) Uani 1 d . . .
O4 O 0.0462(5) 0.7001(6) 0.3154(5) 0.066(2) Uani 1 d . . .
O5 O -0.0990(5) 0.4590(5) 0.2653(5) 0.070(2) Uani 1 d . . .
O6 O -0.2729(5) -0.2903(4) 0.2661(5) 0.063(2) Uani 1 d . . .
O7 O 0.2604(9) 0.5756(7) 0.5994(6) 0.112(4) Uani 1 d . . .
O8 O 0.1781(7) -0.1641(6) 0.5342(5) 0.082(3) Uani 1 d . . .
O9 O 0.3393(4) 0.5762(3) -0.0357(3) 0.0313(14) Uani 1 d . . .
O10 O 0.2763(4) 0.5396(4) 0.0667(4) 0.0319(14) Uani 1 d . . .
O11 O 0.1218(4) 0.2097(4) 0.1759(3) 0.0333(14) Uani 1 d . . .
O12 O 0.0925(4) 0.0703(4) 0.1622(3) 0.0365(15) Uani 1 d . . .
O13 O 0.5253(4) 0.6206(4) 0.0578(3) 0.0309(14) Uani 1 d . . .
O14 O 0.4610(4) 0.5831(3) 0.1594(3) 0.0261(13) Uani 1 d . . .
O15 O 0.2926(4) 0.2652(4) 0.2885(4) 0.0383(15) Uani 1 d . . .
O16 O 0.2668(4) 0.1271(4) 0.2770(4) 0.0368(15) Uani 1 d . . .
C1 C 0.5604(6) 0.8272(6) 0.1848(6) 0.034(2) Uani 1 d . . .
H1A H 0.6074 0.8799 0.2168 0.041 Uiso 1 calc R . .
C2 C 0.3045(6) 0.7563(6) 0.0589(5) 0.036(2) Uani 1 d . . .
H2A H 0.2641 0.7808 0.0462 0.043 Uiso 1 calc R . .
C3 C -0.0472(6) 0.1163(6) 0.2887(5) 0.036(2) Uani 1 d . . .
H3A H -0.1110 0.1009 0.2837 0.043 Uiso 1 calc R . .
C4 C 0.1877(7) 0.1868(7) 0.4561(6) 0.043(2) Uani 1 d . . .
H4A H 0.2048 0.1960 0.5110 0.051 Uiso 1 calc R . .
C11 C 0.6331(6) 0.8664(5) 0.0791(5) 0.030(2) Uani 1 d . . .
C12 C 0.7228(6) 0.9146(6) 0.1225(5) 0.035(2) Uani 1 d . . .
H12A H 0.7384 0.9068 0.1732 0.041 Uiso 1 calc R . .
C13 C 0.7905(6) 0.9750(6) 0.0912(6) 0.041(2) Uani 1 d . . .
H13A H 0.8512 1.0080 0.1215 0.049 Uiso 1 calc R . .
C14 C 0.7702(6) 0.9871(5) 0.0174(5) 0.031(2) Uani 1 d . . .
C15 C 0.6821(7) 0.9365(6) -0.0279(6) 0.044(2) Uani 1 d . . .
H15A H 0.6680 0.9414 -0.0800 0.053 Uiso 1 calc R . .
C16 C 0.6151(6) 0.8786(6) 0.0037(5) 0.040(2) Uani 1 d . . .
H16A H 0.5545 0.8460 -0.0270 0.048 Uiso 1 calc R . .
C17 C 0.8239(8) 1.0591(7) -0.0852(6) 0.052(3) Uani 1 d . . .
H17A H 0.8794 1.1046 -0.0950 0.078 Uiso 1 calc R . .
H17B H 0.7732 1.0749 -0.0921 0.078 Uiso 1 calc R . .
H17C H 0.8072 1.0045 -0.1219 0.078 Uiso 1 calc R . .
C21 C 0.4928(7) 0.8024(6) 0.2948(5) 0.043(2) Uani 1 d . . .
C22 C 0.5025(7) 0.8857(7) 0.3226(6) 0.052(3) Uani 1 d . . .
H22A H 0.5126 0.9242 0.2886 0.063 Uiso 1 calc R . .
C23 C 0.4977(9) 0.9130(10) 0.3995(7) 0.073(4) Uani 1 d . . .
H23A H 0.5022 0.9688 0.4170 0.087 Uiso 1 calc R . .
C24 C 0.4868(10) 0.8596(10) 0.4484(7) 0.072(4) Uani 1 d . . .
C25 C 0.4729(9) 0.7749(10) 0.4241(7) 0.077(4) Uani 1 d . . .
H25A H 0.4608 0.7367 0.4585 0.093 Uiso 1 calc R . .
C26 C 0.4773(8) 0.7477(8) 0.3459(7) 0.060(3) Uani 1 d . . .
H26A H 0.4694 0.6907 0.3281 0.073 Uiso 1 calc R . .
C27 C 0.471(2) 0.8409(14) 0.5754(10) 0.175(11) Uani 1 d . . .
H27A H 0.4705 0.8720 0.6262 0.263 Uiso 1 calc R . .
H27B H 0.5199 0.8231 0.5811 0.263 Uiso 1 calc R . .
H27C H 0.4111 0.7896 0.5558 0.263 Uiso 1 calc R . .
C31 C 0.3684(6) 0.7948(6) -0.0520(5) 0.032(2) Uani 1 d . . .
C32 C 0.3833(7) 0.7569(6) -0.1206(6) 0.042(2) Uani 1 d . . .
H32A H 0.3876 0.7042 -0.1239 0.050 Uiso 1 calc R . .
C33 C 0.3919(7) 0.7954(7) -0.1845(6) 0.046(3) Uani 1 d . . .
H33A H 0.4028 0.7694 -0.2307 0.055 Uiso 1 calc R . .
C34 C 0.3846(8) 0.8716(9) -0.1801(7) 0.063(3) Uani 1 d . . .
C35 C 0.3707(9) 0.9103(8) -0.1138(7) 0.069(4) Uani 1 d . . .
H35A H 0.3649 0.9623 -0.1113 0.082 Uiso 1 calc R . .
C36 C 0.3649(9) 0.8726(8) -0.0492(7) 0.065(3) Uani 1 d . . .
H36A H 0.3583 0.9013 -0.0022 0.078 Uiso 1 calc R . .
C37 C 0.3210(11) 0.9091(11) -0.2860(9) 0.105(6) Uani 1 d . . .
H37A H 0.3376 0.9382 -0.3287 0.158 Uiso 1 calc R . .
H37B H 0.2951 0.9387 -0.2521 0.158 Uiso 1 calc R . .
H37C H 0.2752 0.8490 -0.3074 0.158 Uiso 1 calc R . .
C41 C 0.2328(7) 0.7166(6) 0.1676(6) 0.039(2) Uani 1 d . . .
C42 C 0.2478(7) 0.7057(7) 0.2433(6) 0.054(3) Uani 1 d . . .
H42A H 0.3024 0.7019 0.2629 0.064 Uiso 1 calc R . .
C43 C 0.1852(8) 0.7001(8) 0.2908(7) 0.062(3) Uani 1 d . . .
H43A H 0.1973 0.6921 0.3420 0.074 Uiso 1 calc R . .
C44 C 0.1046(7) 0.7060(7) 0.2644(6) 0.047(3) Uani 1 d . . .
C45 C 0.0882(7) 0.7162(7) 0.1885(6) 0.047(3) Uani 1 d . . .
H45A H 0.0337 0.7204 0.1694 0.057 Uiso 1 calc R . .
C46 C 0.1513(7) 0.7205(7) 0.1394(6) 0.046(3) Uani 1 d . . .
H46A H 0.1384 0.7261 0.0874 0.055 Uiso 1 calc R . .
C47 C -0.0315(9) 0.7151(10) 0.2912(7) 0.084(4) Uani 1 d . . .
H47A H -0.0675 0.7093 0.3321 0.126 Uiso 1 calc R . .
H47B H -0.0701 0.6727 0.2431 0.126 Uiso 1 calc R . .
H47C H -0.0100 0.7734 0.2818 0.126 Uiso 1 calc R . .
C51 C -0.0213(7) 0.2613(6) 0.2874(6) 0.041(2) Uani 1 d . . .
C52 C -0.1004(7) 0.2432(7) 0.2327(6) 0.051(3) Uani 1 d . . .
H52A H -0.1354 0.1866 0.2010 0.062 Uiso 1 calc R . .
C53 C -0.1283(7) 0.3066(7) 0.2242(7) 0.053(3) Uani 1 d . . .
H53A H -0.1823 0.2927 0.1871 0.064 Uiso 1 calc R . .
C54 C -0.0785(7) 0.3894(7) 0.2691(7) 0.048(3) Uani 1 d . . .
C55 C 0.0008(8) 0.4097(7) 0.3250(7) 0.058(3) Uani 1 d . . .
H55A H 0.0355 0.4664 0.3565 0.070 Uiso 1 calc R . .
C56 C 0.0281(7) 0.3446(7) 0.3333(7) 0.051(3) Uani 1 d . . .
H56A H 0.0813 0.3579 0.3711 0.062 Uiso 1 calc R . .
C57 C -0.1872(8) 0.4380(8) 0.2205(8) 0.072(4) Uani 1 d . . .
H57A H -0.1946 0.4909 0.2216 0.107 Uiso 1 calc R . .
H57B H -0.2354 0.3980 0.2426 0.107 Uiso 1 calc R . .
H57C H -0.1923 0.4109 0.1665 0.107 Uiso 1 calc R . .
C61 C -0.0871(6) -0.0316(6) 0.2819(5) 0.034(2) Uani 1 d . . .
C62 C -0.0870(7) -0.1008(6) 0.2302(6) 0.040(2) Uani 1 d . . .
H62A H -0.0425 -0.0891 0.1983 0.048 Uiso 1 calc R . .
C63 C -0.1501(7) -0.1856(7) 0.2245(7) 0.050(3) Uani 1 d . . .
H63A H -0.1497 -0.2311 0.1882 0.060 Uiso 1 calc R . .
C64 C -0.2148(7) -0.2036(6) 0.2730(6) 0.043(3) Uani 1 d . . .
C65 C -0.2148(7) -0.1367(6) 0.3256(6) 0.044(2) Uani 1 d . . .
H65A H -0.2578 -0.1484 0.3589 0.053 Uiso 1 calc R . .
C66 C -0.1509(7) -0.0515(6) 0.3294(6) 0.045(3) Uani 1 d . . .
H66A H -0.1512 -0.0060 0.3658 0.054 Uiso 1 calc R . .
C67 C -0.3469(8) -0.3104(7) 0.3076(7) 0.064(3) Uani 1 d . . .
H67A H -0.3827 -0.3732 0.2982 0.096 Uiso 1 calc R . .
H67B H -0.3869 -0.2854 0.2893 0.096 Uiso 1 calc R . .
H67C H -0.3214 -0.2864 0.3635 0.096 Uiso 1 calc R . .
C71 C 0.2128(7) 0.3336(6) 0.4721(6) 0.040(2) Uani 1 d . . .
C72 C 0.1861(10) 0.3441(9) 0.5429(7) 0.074(4) Uani 1 d . . .
H72A H 0.1571 0.2952 0.5641 0.089 Uiso 1 calc R . .
C73 C 0.2010(12) 0.4247(10) 0.5830(8) 0.089(5) Uani 1 d . . .
H73A H 0.1808 0.4307 0.6306 0.106 Uiso 1 calc R . .
C74 C 0.2459(9) 0.4963(8) 0.5528(8) 0.067(4) Uani 1 d . . .
C75 C 0.2765(8) 0.4882(8) 0.4856(8) 0.067(3) Uani 1 d . . .
H75A H 0.3089 0.5377 0.4660 0.081 Uiso 1 calc R . .
C76 C 0.2602(8) 0.4077(7) 0.4461(7) 0.054(3) Uani 1 d . . .
H76A H 0.2822 0.4026 0.3994 0.065 Uiso 1 calc R . .
C77 C 0.252(3) 0.6300(16) 0.5690(14) 0.243(19) Uani 1 d . . .
H77A H 0.2648 0.6807 0.6094 0.364 Uiso 1 calc R . .
H77B H 0.1893 0.6066 0.5387 0.364 Uiso 1 calc R . .
H77C H 0.2960 0.6469 0.5344 0.364 Uiso 1 calc R . .
C81 C 0.1634(7) 0.0413(7) 0.4464(5) 0.042(2) Uani 1 d . . .
C82 C 0.2461(7) 0.0453(7) 0.4804(6) 0.051(3) Uani 1 d . . .
H82A H 0.3014 0.0962 0.4850 0.061 Uiso 1 calc R . .
C83 C 0.2504(8) -0.0232(8) 0.5080(6) 0.059(3) Uani 1 d . . .
H83A H 0.3084 -0.0195 0.5294 0.071 Uiso 1 calc R . .
C84 C 0.1677(8) -0.0992(8) 0.5045(6) 0.056(3) Uani 1 d . . .
C85 C 0.0852(9) -0.1027(7) 0.4714(6) 0.057(3) Uani 1 d . . .
H85A H 0.0294 -0.1529 0.4678 0.069 Uiso 1 calc R . .
C86 C 0.0824(7) -0.0340(7) 0.4432(6) 0.051(3) Uani 1 d . . .
H86A H 0.0246 -0.0378 0.4212 0.061 Uiso 1 calc R . .
C87 C 0.0958(11) -0.2426(9) 0.5271(8) 0.090(5) Uani 1 d . . .
H87A H 0.1116 -0.2834 0.5499 0.136 Uiso 1 calc R . .
H87B H 0.0667 -0.2681 0.4719 0.136 Uiso 1 calc R . .
H87C H 0.0530 -0.2299 0.5546 0.136 Uiso 1 calc R . .
C91 C 0.1681(6) 0.3629(5) -0.0328(5) 0.033(2) Uani 1 d . . .
C92 C 0.2222(6) 0.3188(6) -0.0312(5) 0.035(2) Uani 1 d . . .
H92A H 0.2794 0.3417 -0.0474 0.042 Uiso 1 calc R . .
C93 C 0.1931(6) 0.2425(5) -0.0065(5) 0.032(2) Uani 1 d . . .
H93A H 0.2317 0.2145 -0.0052 0.039 Uiso 1 calc R . .
C94 C 0.1111(6) 0.2058(5) 0.0164(5) 0.031(2) Uani 1 d . . .
C95 C 0.0551(7) 0.2484(6) 0.0151(5) 0.040(2) Uani 1 d . . .
H95A H -0.0021 0.2245 0.0311 0.048 Uiso 1 calc R . .
C96 C 0.0831(7) 0.3260(6) -0.0098(6) 0.042(2) Uani 1 d . . .
H96A H 0.0445 0.3540 -0.0110 0.050 Uiso 1 calc R . .
C97 C 0.2757(6) 0.5251(5) -0.0056(6) 0.033(2) Uani 1 d . . .
C98 C 0.1989(6) 0.4461(6) -0.0615(6) 0.039(2) Uani 1 d . . .
H98A H 0.2195 0.4374 -0.1109 0.047 Uiso 1 calc R . .
H98B H 0.1451 0.4578 -0.0732 0.047 Uiso 1 calc R . .
C99 C 0.0792(7) 0.1225(6) 0.0452(5) 0.038(2) Uani 1 d . . .
H99A H 0.0118 0.0882 0.0259 0.046 Uiso 1 calc R . .
H99B H 0.1091 0.0884 0.0225 0.046 Uiso 1 calc R . .
C100 C 0.1000(6) 0.1356(6) 0.1328(5) 0.033(2) Uani 1 d . . .
C101 C 0.5294(6) 0.4522(6) 0.1602(5) 0.033(2) Uani 1 d . . .
C102 C 0.4467(7) 0.3805(6) 0.1228(6) 0.043(2) Uani 1 d . . .
H10A H 0.4144 0.3809 0.0747 0.051 Uiso 1 calc R . .
C103 C 0.4107(6) 0.3086(6) 0.1546(6) 0.040(2) Uani 1 d . . .
H10B H 0.3551 0.2600 0.1275 0.048 Uiso 1 calc R . .
C104 C 0.4559(6) 0.3069(6) 0.2269(6) 0.037(2) Uani 1 d . . .
C105 C 0.5391(7) 0.3774(7) 0.2630(6) 0.048(3) Uani 1 d . . .
H10C H 0.5715 0.3770 0.3111 0.057 Uiso 1 calc R . .
C106 C 0.5764(7) 0.4497(7) 0.2297(6) 0.048(3) Uani 1 d . . .
H10D H 0.6340 0.4969 0.2550 0.057 Uiso 1 calc R . .
C107 C 0.5141(6) 0.5801(5) 0.1133(5) 0.030(2) Uani 1 d . . .
C108 C 0.5691(6) 0.5301(6) 0.1227(6) 0.037(2) Uani 1 d . . .
H10E H 0.6310 0.5706 0.1545 0.045 Uiso 1 calc R . .
H10F H 0.5776 0.5094 0.0705 0.045 Uiso 1 calc R . .
C109 C 0.4161(7) 0.2297(7) 0.2631(7) 0.050(3) Uani 1 d . . .
H10G H 0.4576 0.2414 0.3134 0.060 Uiso 1 calc R . .
H10H H 0.4148 0.1791 0.2285 0.060 Uiso 1 calc R . .
C110 C 0.3168(6) 0.2059(6) 0.2779(6) 0.038(2) Uani 1 d . . .
N1S N 0.1368(7) -0.0595(6) 0.2668(6) 0.064(3) Uiso 1 d . . .
C1S C 0.2042(9) -0.0639(8) 0.2824(7) 0.063(3) Uiso 1 d . . .
C2S C 0.2934(11) -0.0656(10) 0.3039(9) 0.093(4) Uiso 1 d . . .
N2S N 0.2973(12) 0.5419(12) 0.2924(11) 0.141(6) Uiso 1 d . . .
C3S C 0.2780(10) 0.4818(10) 0.2469(9) 0.082(4) Uiso 1 d . . .
C4S C 0.2591(9) 0.4090(9) 0.1897(8) 0.076(4) Uiso 1 d . . .
N3S N -0.0908(12) 0.4118(10) 0.0481(10) 0.127(5) Uiso 1 d . . .
C5S C -0.0192(11) 0.4470(10) 0.0905(9) 0.087(4) Uiso 1 d . . .
C6S C 0.0683(10) 0.4867(9) 0.1440(8) 0.082(4) Uiso 1 d . . .
N4S N 0.5277(17) 0.6486(17) 0.5362(15) 0.093(7) Uiso 0.50 d P . .
C7S C 0.523(2) 0.606(2) 0.475(2) 0.102(10) Uiso 0.50 d P . .
C8S C 0.507(2) 0.523(2) 0.4000(19) 0.096(9) Uiso 0.50 d P . .
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'
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
_geom_angle_publ_flag
Mo2 Mo1 O9 92.10(16) . . y
Mo2 Mo1 N1 93.6(2) . . y
O9 Mo1 N1 174.3(3) . . y
Mo2 Mo1 O13 91.55(15) . . y
O9 Mo1 O13 88.6(2) . . y
N1 Mo1 O13 90.5(2) . . y
Mo2 Mo1 N3 92.69(19) . . y
O9 Mo1 N3 87.9(2) . . y
N1 Mo1 N3 92.6(3) . . y
O13 Mo1 N3 174.6(2) . . y
Mo1 Mo2 N2 91.8(2) . . y
Mo1 Mo2 O14 91.99(15) . . y
N2 Mo2 O14 92.3(2) . . y
Mo1 Mo2 O10 91.43(16) . . y
N2 Mo2 O10 176.7(3) . . y
O14 Mo2 O10 87.1(2) . . y
Mo1 Mo2 N4 92.49(19) . . y
N2 Mo2 N4 91.6(3) . . y
O14 Mo2 N4 174.0(2) . . y
O10 Mo2 N4 88.8(2) . . y
Mo4 Mo3 N7 93.1(2) . . y
Mo4 Mo3 N5 94.0(2) . . y
N7 Mo3 N5 95.1(3) . . y
Mo4 Mo3 O11 91.92(16) . . y
N7 Mo3 O11 174.1(3) . . y
N5 Mo3 O11 87.6(3) . . y
Mo4 Mo3 O15 93.52(17) . . y
N7 Mo3 O15 91.0(3) . . y
N5 Mo3 O15 170.1(3) . . y
O11 Mo3 O15 85.7(2) . . y
Mo3 Mo4 N8 92.1(2) . . y
Mo3 Mo4 N6 91.81(19) . . y
N8 Mo4 N6 94.2(3) . . y
Mo3 Mo4 O12 91.63(16) . . y
N8 Mo4 O12 175.4(3) . . y
N6 Mo4 O12 88.4(3) . . y
Mo3 Mo4 O16 89.97(16) . . y
N8 Mo4 O16 91.1(3) . . y
N6 Mo4 O16 174.3(3) . . y
O12 Mo4 O16 86.2(2) . . y
C1 N1 C11 118.4(7) . . ?
C1 N1 Mo1 116.8(6) . . ?
C11 N1 Mo1 124.8(5) . . ?
C1 N2 C21 117.1(8) . . ?
C1 N2 Mo2 117.6(6) . . ?
C21 N2 Mo2 124.3(6) . . ?
C2 N3 C31 119.7(7) . . ?
C2 N3 Mo1 117.3(6) . . ?
C31 N3 Mo1 122.8(6) . . ?
C2 N4 C41 121.4(8) . . ?
C2 N4 Mo2 116.9(6) . . ?
C41 N4 Mo2 121.0(6) . . ?
C3 N5 C51 119.9(8) . . ?
C3 N5 Mo3 115.6(6) . . ?
C51 N5 Mo3 122.6(6) . . ?
C3 N6 C61 118.0(7) . . ?
C3 N6 Mo4 116.6(6) . . ?
C61 N6 Mo4 125.4(6) . . ?
C4 N7 C71 119.3(8) . . ?
C4 N7 Mo3 117.2(6) . . ?
C71 N7 Mo3 123.2(6) . . ?
C4 N8 C81 118.4(8) . . ?
C4 N8 Mo4 118.3(6) . . ?
C81 N8 Mo4 123.0(6) . . ?
C14 O1 C17 117.3(7) . . ?
C27 O2 C24 117.8(14) . . ?
C37 O3 C34 116.3(10) . . ?
C44 O4 C47 117.0(9) . . ?
C54 O5 C57 116.0(9) . . ?
C64 O6 C67 117.2(8) . . ?
C77 O7 C74 120.0(16) . . ?
C84 O8 C87 116.8(10) . . ?
C97 O9 Mo1 117.0(6) . . ?
C97 O10 Mo2 117.1(5) . . ?
C100 O11 Mo3 117.8(5) . . ?
C100 O12 Mo4 116.8(5) . . ?
C107 O13 Mo1 117.3(5) . . ?
C107 O14 Mo2 116.8(5) . . ?
C110 O15 Mo3 115.1(6) . . ?
C110 O16 Mo4 115.8(6) . . ?
N1 C1 N2 120.0(8) . . ?
N4 C2 N3 120.4(8) . . ?
N5 C3 N6 121.9(8) . . ?
N8 C4 N7 119.3(9) . . ?
C12 C11 C16 117.4(8) . . ?
C12 C11 N1 122.5(8) . . ?
C16 C11 N1 120.0(7) . . ?
C11 C12 C13 119.9(8) . . ?
C14 C13 C12 121.4(8) . . ?
C13 C14 O1 116.2(8) . . ?
C13 C14 C15 119.2(8) . . ?
O1 C14 C15 124.6(8) . . ?
C16 C15 C14 119.3(9) . . ?
C15 C16 C11 122.7(9) . . ?
C26 C21 C22 117.7(10) . . ?
C26 C21 N2 120.2(9) . . ?
C22 C21 N2 122.1(9) . . ?
C23 C22 C21 121.2(12) . . ?
C24 C23 C22 119.5(13) . . ?
C23 C24 C25 122.4(12) . . ?
C23 C24 O2 115.4(13) . . ?
C25 C24 O2 122.1(14) . . ?
C24 C25 C26 117.5(12) . . ?
C21 C26 C25 121.6(12) . . ?
C36 C31 C32 117.4(9) . . ?
C36 C31 N3 122.4(8) . . ?
C32 C31 N3 120.0(8) . . ?
C31 C32 C33 120.9(9) . . ?
C34 C33 C32 119.7(10) . . ?
C35 C34 C33 120.7(9) . . ?
C35 C34 O3 120.5(11) . . ?
C33 C34 O3 118.7(11) . . ?
C34 C35 C36 119.3(10) . . ?
C31 C36 C35 121.9(10) . . ?
C42 C41 C46 118.3(9) . . ?
C42 C41 N4 119.2(8) . . ?
C46 C41 N4 122.5(8) . . ?
C43 C42 C41 121.6(10) . . ?
C42 C43 C44 120.9(10) . . ?
O4 C44 C45 124.7(9) . . ?
O4 C44 C43 117.2(9) . . ?
C45 C44 C43 118.1(9) . . ?
C44 C45 C46 121.1(9) . . ?
C41 C46 C45 119.9(9) . . ?
C56 C51 C52 118.0(9) . . ?
C56 C51 N5 118.2(9) . . ?
C52 C51 N5 123.9(9) . . ?
C53 C52 C51 121.1(10) . . ?
C54 C53 C52 120.7(10) . . ?
C53 C54 O5 126.0(9) . . ?
C53 C54 C55 119.8(10) . . ?
O5 C54 C55 114.3(9) . . ?
C54 C55 C56 119.0(10) . . ?
C51 C56 C55 121.5(10) . . ?
C66 C61 C62 117.4(9) . . ?
C66 C61 N6 123.1(8) . . ?
C62 C61 N6 119.4(8) . . ?
C63 C62 C61 121.8(9) . . ?
C62 C63 C64 119.5(9) . . ?
C65 C64 O6 124.3(10) . . ?
C65 C64 C63 119.8(9) . . ?
O6 C64 C63 115.9(9) . . ?
C64 C65 C66 119.5(10) . . ?
C61 C66 C65 122.1(9) . . ?
C76 C71 C72 117.1(10) . . ?
C76 C71 N7 118.1(9) . . ?
C72 C71 N7 124.8(10) . . ?
C73 C72 C71 121.3(13) . . ?
C72 C73 C74 119.1(13) . . ?
C75 C74 C73 120.6(12) . . ?
C75 C74 O7 124.6(14) . . ?
C73 C74 O7 114.7(13) . . ?
C74 C75 C76 119.4(12) . . ?
C75 C76 C71 122.3(12) . . ?
C82 C81 C86 117.5(9) . . ?
C82 C81 N8 121.5(9) . . ?
C86 C81 N8 120.8(8) . . ?
C81 C82 C83 121.7(10) . . ?
C82 C83 C84 120.1(10) . . ?
C85 C84 O8 125.5(11) . . ?
C85 C84 C83 118.1(10) . . ?
O8 C84 C83 116.4(10) . . ?
C84 C85 C86 120.9(11) . . ?
C85 C86 C81 121.6(10) . . ?
C92 C91 C96 117.8(8) . . ?
C92 C91 C98 120.7(8) . . ?
C96 C91 C98 121.4(8) . . ?
C93 C92 C91 120.5(8) . . ?
C94 C93 C92 122.6(8) . . ?
C93 C94 C95 118.2(8) . . ?
C93 C94 C99 122.9(8) . . ?
C95 C94 C99 118.9(8) . . ?
C96 C95 C94 120.3(9) . . ?
C95 C96 C91 120.6(9) . . ?
O10 C97 O9 122.4(8) . . ?
O10 C97 C98 121.2(8) . . ?
O9 C97 C98 116.4(9) . . ?
C97 C98 C91 115.4(7) . . ?
C100 C99 C94 114.3(8) . . ?
O11 C100 O12 121.7(8) . . ?
O11 C100 C99 119.6(8) . . ?
O12 C100 C99 118.6(8) . . ?
C106 C101 C102 118.5(9) . . ?
C106 C101 C108 121.2(8) . . ?
C102 C101 C108 120.2(8) . . ?
C103 C102 C101 121.1(9) . . ?
C102 C103 C104 120.7(9) . . ?
C105 C104 C103 118.0(8) . . ?
C105 C104 C109 120.9(9) . . ?
C103 C104 C109 121.1(9) . . ?
C104 C105 C106 121.1(9) . . ?
C101 C106 C105 120.4(9) . . ?
O14 C107 O13 122.3(8) . . ?
O14 C107 C108 121.1(8) . . ?
O13 C107 C108 116.6(8) . . ?
C107 C108 C101 117.3(8) . . ?
C104 C109 C110 114.8(8) . . ?
O15 C110 O16 125.5(9) . . ?
O15 C110 C109 117.9(8) . . ?
O16 C110 C109 116.6(8) . . ?
N1S C1S C2S 177.6(14) . . ?
N2S C3S C4S 176.8(19) . . ?
N3S C5S C6S 177.2(18) . . ?
N4S C7S C8S 164(3) . . ?
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 2.0862(11) . y
Mo1 O9 2.121(6) . y
Mo1 N1 2.124(7) . y
Mo1 O13 2.131(6) . y
Mo1 N3 2.135(7) . y
Mo2 N2 2.125(7) . y
Mo2 O14 2.139(5) . y
Mo2 O10 2.143(6) . y
Mo2 N4 2.152(7) . y
Mo3 Mo4 2.0940(12) . y
Mo3 N7 2.107(7) . y
Mo3 N5 2.111(7) . y
Mo3 O11 2.119(6) . y
Mo3 O15 2.128(6) . y
Mo4 N8 2.112(7) . y
Mo4 N6 2.127(7) . y
Mo4 O12 2.138(6) . y
Mo4 O16 2.173(6) . y
N1 C1 1.305(11) . ?
N1 C11 1.434(11) . ?
N2 C1 1.335(11) . ?
N2 C21 1.409(11) . ?
N3 C2 1.319(11) . ?
N3 C31 1.419(11) . ?
N4 C2 1.309(11) . ?
N4 C41 1.434(12) . ?
N5 C3 1.317(11) . ?
N5 C51 1.423(12) . ?
N6 C3 1.323(11) . ?
N6 C61 1.414(11) . ?
N7 C4 1.334(12) . ?
N7 C71 1.413(12) . ?
N8 C4 1.316(12) . ?
N8 C81 1.430(12) . ?
O1 C14 1.371(10) . ?
O1 C17 1.428(11) . ?
O2 C27 1.34(2) . ?
O2 C24 1.385(14) . ?
O3 C37 1.346(16) . ?
O3 C34 1.392(12) . ?
O4 C44 1.363(12) . ?
O4 C47 1.417(14) . ?
O5 C54 1.389(12) . ?
O5 C57 1.413(13) . ?
O6 C64 1.374(11) . ?
O6 C67 1.422(13) . ?
O7 C77 1.20(2) . ?
O7 C74 1.398(14) . ?
O8 C84 1.373(13) . ?
O8 C87 1.423(16) . ?
O9 C97 1.277(10) . ?
O10 C97 1.254(11) . ?
O11 C100 1.268(10) . ?
O12 C100 1.280(10) . ?
O13 C107 1.272(10) . ?
O14 C107 1.260(10) . ?
O15 C110 1.244(11) . ?
O16 C110 1.258(10) . ?
C11 C12 1.380(12) . ?
C11 C16 1.388(12) . ?
C12 C13 1.399(13) . ?
C13 C14 1.366(13) . ?
C14 C15 1.377(13) . ?
C15 C16 1.376(13) . ?
C21 C26 1.372(15) . ?
C21 C22 1.387(14) . ?
C22 C23 1.385(15) . ?
C23 C24 1.330(18) . ?
C24 C25 1.378(19) . ?
C25 C26 1.402(16) . ?
C31 C36 1.369(14) . ?
C31 C32 1.380(13) . ?
C32 C33 1.383(13) . ?
C33 C34 1.368(15) . ?
C34 C35 1.346(16) . ?
C35 C36 1.386(15) . ?
C41 C42 1.378(14) . ?
C41 C46 1.386(13) . ?
C42 C43 1.371(15) . ?
C43 C44 1.383(15) . ?
C44 C45 1.380(14) . ?
C45 C46 1.401(13) . ?
C51 C56 1.376(14) . ?
C51 C52 1.391(14) . ?
C52 C53 1.373(14) . ?
C53 C54 1.364(14) . ?
C54 C55 1.394(14) . ?
C55 C56 1.395(14) . ?
C61 C66 1.370(13) . ?
C61 C62 1.391(13) . ?
C62 C63 1.371(13) . ?
C63 C64 1.393(14) . ?
C64 C65 1.370(14) . ?
C65 C66 1.387(13) . ?
C71 C76 1.371(14) . ?
C71 C72 1.375(15) . ?
C72 C73 1.372(18) . ?
C73 C74 1.374(19) . ?
C74 C75 1.346(17) . ?
C75 C76 1.361(16) . ?
C81 C82 1.367(14) . ?
C81 C86 1.395(14) . ?
C82 C83 1.373(15) . ?
C83 C84 1.416(16) . ?
C84 C85 1.363(16) . ?
C85 C86 1.375(14) . ?
C91 C92 1.386(13) . ?
C91 C96 1.392(13) . ?
C91 C98 1.503(12) . ?
C92 C93 1.365(12) . ?
C93 C94 1.351(12) . ?
C94 C95 1.392(13) . ?
C94 C99 1.506(12) . ?
C95 C96 1.385(13) . ?
C97 C98 1.498(12) . ?
C99 C100 1.494(12) . ?
C101 C106 1.375(13) . ?
C101 C102 1.381(13) . ?
C101 C108 1.520(12) . ?
C102 C103 1.373(13) . ?
C103 C104 1.396(13) . ?
C104 C105 1.371(13) . ?
C104 C109 1.498(13) . ?
C105 C106 1.396(14) . ?
C107 C108 1.495(12) . ?
C109 C110 1.548(13) . ?
N1S C1S 1.129(14) . ?
C1S C2S 1.462(19) . ?
N2S C3S 1.111(19) . ?
C3S C4S 1.382(19) . ?
N3S C5S 1.152(18) . ?
C5S C6S 1.422(19) . ?
N4S C7S 1.19(4) . ?
C7S C8S 1.70(5) . ?
