#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:33:06 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179066 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/28/4302825.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_4302825
loop_
_publ_author_name
'John J. Curley'
'Tetsuro Murahashi'
'Christopher C. Cummins'
_publ_contact_author_address
;Department of Chemistry
Massachusetts Institute of Technology
77 Massachusetts Avenue
Room 6-325
Cambridge, MA
02139
;
_publ_contact_author_email       ccummins@mit.edu
_publ_contact_author_name        'Christopher C. Cummins'
_publ_section_title
;
Synthesis and Reversible Reductive Coupling of Cationic, Dinitrogen-Derived
Diazoalkane Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7181
_journal_page_last               7193
_journal_paper_doi               10.1021/ic900495s
_journal_volume                  48
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_sum            'C102 H152 Mo2 N10 O4'
_chemical_formula_weight         1774.22
_chemical_name_common            '[PhC(H)NNMo(N[t-Bu]Ar)3]2'
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 106.209(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   28.188(2)
_cell_length_b                   10.3537(7)
_cell_length_c                   17.5606(14)
_cell_measurement_reflns_used    5650
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.32
_cell_volume                     4921.3(6)
_computing_cell_refinement       'SAINT 5 (Bruker-AXS, 2003)'
_computing_data_collection       'SMART 5 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT 5 (Bruker-AXS, 2003)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12137
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  0.9787
_exptl_absorpt_correction_T_min  0.9610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.394
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         12137
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0587P)²+2.1140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                10682
_reflns_number_total             12137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900495s_si_001_1.cif
_cod_data_source_block           '[1-H]2'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4921.4(6)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4302825
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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 -0.074521(8) 0.05840(2) -0.246213(12) 0.01810(6) Uani 1 1 d . . .
N4 N -0.05143(9) 0.1476(2) -0.15772(15) 0.0196(5) Uani 1 1 d . . .
N5 N -0.04416(11) 0.2238(3) -0.10078(17) 0.0268(7) Uani 1 1 d . . .
C4 C 0.00482(12) 0.2261(3) -0.04123(17) 0.0230(6) Uani 1 1 d D . .
H1 H 0.0208(12) 0.146(2) -0.045(2) 0.028 Uiso 1 1 d D . .
C41 C 0.03518(13) 0.3420(3) -0.05290(18) 0.0254(7) Uani 1 1 d . . .
C42 C 0.01306(16) 0.4588(3) -0.08133(19) 0.0335(8) Uani 1 1 d . . .
H42 H -0.0219 0.4664 -0.0961 0.040 Uiso 1 1 calc R . .
C43 C 0.04186(17) 0.5643(6) -0.0881(2) 0.0496(10) Uani 1 1 d . . .
H43 H 0.0263 0.6439 -0.1073 0.060 Uiso 1 1 calc R . .
C44 C 0.09192(18) 0.5559(7) -0.0680(2) 0.0579(12) Uani 1 1 d . . .
H44 H 0.1112 0.6291 -0.0726 0.069 Uiso 1 1 calc R . .
C45 C 0.11475(18) 0.4381(5) -0.0402(3) 0.0535(12) Uani 1 1 d . . .
H45 H 0.1497 0.4309 -0.0268 0.064 Uiso 1 1 calc R . .
C46 C 0.08668(15) 0.3331(4) -0.0325(2) 0.0369(8) Uani 1 1 d . . .
H46 H 0.1024 0.2538 -0.0131 0.044 Uiso 1 1 calc R . .
N1 N -0.10844(10) -0.0848(3) -0.20980(15) 0.0226(5) Uani 1 1 d . . .
C11 C -0.14950(13) -0.1291(3) -0.2740(2) 0.0242(7) Uani 1 1 d . . .
C12 C -0.19697(12) -0.0799(3) -0.2830(2) 0.0270(7) Uani 1 1 d . . .
H12 H -0.2024 -0.0199 -0.2453 0.032 Uiso 1 1 calc R . .
C13 C -0.23676(12) -0.1179(3) -0.3469(2) 0.0293(7) Uani 1 1 d . . .
C14 C -0.22815(12) -0.2045(3) -0.4010(2) 0.0307(8) Uani 1 1 d . . .
H14 H -0.2549 -0.2302 -0.4445 0.037 Uiso 1 1 calc R . .
C15 C -0.18174(13) -0.2553(3) -0.39414(19) 0.0277(7) Uani 1 1 d . . .
C16 C -0.14206(12) -0.2168(3) -0.32965(19) 0.0249(7) Uani 1 1 d . . .
H16 H -0.1100 -0.2508 -0.3241 0.030 Uiso 1 1 calc R . .
C131 C -0.28794(14) -0.0622(4) -0.3559(3) 0.0435(10) Uani 1 1 d . . .
H13A H -0.3081 -0.0725 -0.4109 0.065 Uiso 1 1 calc R . .
H13B H -0.2851 0.0298 -0.3422 0.065 Uiso 1 1 calc R . .
H13C H -0.3036 -0.1080 -0.3204 0.065 Uiso 1 1 calc R . .
C151 C -0.17371(14) -0.3491(4) -0.4553(2) 0.0351(8) Uani 1 1 d . . .
H15A H -0.1986 -0.4177 -0.4640 0.053 Uiso 1 1 calc R . .
H15B H -0.1407 -0.3872 -0.4364 0.053 Uiso 1 1 calc R . .
H15C H -0.1767 -0.3034 -0.5053 0.053 Uiso 1 1 calc R . .
C17 C -0.10477(13) -0.1449(3) -0.13013(19) 0.0274(7) Uani 1 1 d . . .
C171 C -0.11187(16) -0.2902(4) -0.1405(2) 0.0411(9) Uani 1 1 d . . .
H17A H -0.1451 -0.3083 -0.1748 0.062 Uiso 1 1 calc R . .
H17B H -0.1078 -0.3306 -0.0886 0.062 Uiso 1 1 calc R . .
H17C H -0.0873 -0.3253 -0.1648 0.062 Uiso 1 1 calc R . .
C172 C -0.05235(17) -0.1218(4) -0.0769(2) 0.0427(12) Uani 1 1 d . . .
H17D H -0.0283 -0.1524 -0.1038 0.064 Uiso 1 1 calc R . .
H17E H -0.0477 -0.1690 -0.0269 0.064 Uiso 1 1 calc R . .
H17F H -0.0474 -0.0293 -0.0657 0.064 Uiso 1 1 calc R . .
C173 C -0.14169(18) -0.0862(5) -0.0916(3) 0.0564(13) Uani 1 1 d . . .
H17G H -0.1365 0.0073 -0.0865 0.085 Uiso 1 1 calc R . .
H17H H -0.1371 -0.1242 -0.0389 0.085 Uiso 1 1 calc R . .
H17I H -0.1753 -0.1039 -0.1245 0.085 Uiso 1 1 calc R . .
N2 N -0.11995(9) 0.1882(2) -0.30786(15) 0.0219(5) Uani 1 1 d . . .
C21 C -0.12413(11) 0.1778(3) -0.39124(17) 0.0211(6) Uani 1 1 d . . .
C22 C -0.15761(11) 0.0911(3) -0.43845(18) 0.0225(7) Uani 1 1 d . . .
H22 H -0.1772 0.0380 -0.4150 0.027 Uiso 1 1 calc R . .
C23 C -0.16277(10) 0.0812(3) -0.51984(17) 0.0212(7) Uani 1 1 d . . .
C24 C -0.13417(11) 0.1606(3) -0.55373(19) 0.0244(7) Uani 1 1 d . . .
H24 H -0.1380 0.1558 -0.6092 0.029 Uiso 1 1 calc R . .
C25 C -0.10003(12) 0.2468(3) -0.5077(2) 0.0266(7) Uani 1 1 d . . .
C26 C -0.09484(11) 0.2539(3) -0.42658(18) 0.0236(7) Uani 1 1 d . . .
H26 H -0.0711 0.3110 -0.3946 0.028 Uiso 1 1 calc R . .
C231 C -0.20057(12) -0.0088(3) -0.5710(2) 0.0287(7) Uani 1 1 d . . .
H23A H -0.2131 -0.0671 -0.5371 0.043 Uiso 1 1 calc R . .
H23B H -0.1852 -0.0595 -0.6048 0.043 Uiso 1 1 calc R . .
H23C H -0.2280 0.0418 -0.6043 0.043 Uiso 1 1 calc R . .
C251 C -0.07036(17) 0.3317(5) -0.5466(3) 0.0370(10) Uani 1 1 d . . .
H25A H -0.0445 0.2803 -0.5597 0.056 Uiso 1 1 calc R . .
H25B H -0.0551 0.4014 -0.5103 0.056 Uiso 1 1 calc R . .
H25C H -0.0921 0.3688 -0.5953 0.056 Uiso 1 1 calc R . .
C27 C -0.14606(14) 0.3015(3) -0.2845(2) 0.0282(8) Uani 1 1 d . . .
C271 C -0.19555(16) 0.3241(5) -0.3473(2) 0.0516(12) Uani 1 1 d . . .
H27A H -0.1894 0.3472 -0.3978 0.077 Uiso 1 1 calc R . .
H27B H -0.2134 0.3945 -0.3300 0.077 Uiso 1 1 calc R . .
H27C H -0.2154 0.2450 -0.3540 0.077 Uiso 1 1 calc R . .
C272 C -0.15781(13) 0.2733(4) -0.2065(2) 0.0330(8) Uani 1 1 d . . .
H27D H -0.1787 0.1962 -0.2125 0.050 Uiso 1 1 calc R . .
H27E H -0.1753 0.3471 -0.1921 0.050 Uiso 1 1 calc R . .
H27F H -0.1270 0.2585 -0.1647 0.050 Uiso 1 1 calc R . .
C273 C -0.11330(18) 0.4219(4) -0.2743(3) 0.0453(10) Uani 1 1 d . . .
H27G H -0.0831 0.4077 -0.2311 0.068 Uiso 1 1 calc R . .
H27H H -0.1312 0.4962 -0.2617 0.068 Uiso 1 1 calc R . .
H27I H -0.1046 0.4387 -0.3237 0.068 Uiso 1 1 calc R . .
N3 N -0.01415(9) 0.0122(2) -0.27558(15) 0.0202(5) Uani 1 1 d . . .
C31 C -0.02093(11) -0.1016(3) -0.32488(18) 0.0204(6) Uani 1 1 d . . .
C32 C -0.00369(11) -0.2213(3) -0.29325(18) 0.0229(6) Uani 1 1 d . . .
H32 H 0.0125 -0.2281 -0.2382 0.028 Uiso 1 1 calc R . .
C33 C -0.00960(12) -0.3324(3) -0.34079(19) 0.0231(6) Uani 1 1 d . . .
C34 C -0.03479(12) -0.3192(3) -0.42125(19) 0.0254(7) Uani 1 1 d . . .
H34 H -0.0395 -0.3934 -0.4543 0.030 Uiso 1 1 calc R . .
C35 C -0.05309(12) -0.2014(3) -0.45425(18) 0.0239(6) Uani 1 1 d . . .
C36 C -0.04538(11) -0.0917(3) -0.40518(18) 0.0219(6) Uani 1 1 d . . .
H36 H -0.0570 -0.0099 -0.4271 0.026 Uiso 1 1 calc R . .
C331 C 0.01077(13) -0.4609(3) -0.3076(2) 0.0306(8) Uani 1 1 d . . .
H33A H 0.0431 -0.4486 -0.2691 0.046 Uiso 1 1 calc R . .
H33B H 0.0144 -0.5167 -0.3508 0.046 Uiso 1 1 calc R . .
H33C H -0.0119 -0.5014 -0.2813 0.046 Uiso 1 1 calc R . .
C351 C -0.07853(16) -0.1899(4) -0.5418(2) 0.0310(9) Uani 1 1 d . . .
H35A H -0.0537 -0.1837 -0.5711 0.046 Uiso 1 1 calc R . .
H35B H -0.0993 -0.1123 -0.5515 0.046 Uiso 1 1 calc R . .
H35C H -0.0992 -0.2663 -0.5596 0.046 Uiso 1 1 calc R . .
C37 C 0.03820(9) 0.0618(5) -0.24551(15) 0.0240(5) Uani 1 1 d . . .
C371 C 0.06378(13) 0.0073(3) -0.16323(19) 0.0299(7) Uani 1 1 d . . .
H37A H 0.0421 0.0176 -0.1287 0.045 Uiso 1 1 calc R . .
H37B H 0.0947 0.0541 -0.1405 0.045 Uiso 1 1 calc R . .
H37C H 0.0709 -0.0845 -0.1678 0.045 Uiso 1 1 calc R . .
C372 C 0.06822(12) 0.0277(3) -0.3026(2) 0.0278(8) Uani 1 1 d . . .
H37D H 0.0723 -0.0662 -0.3037 0.042 Uiso 1 1 calc R . .
H37E H 0.1007 0.0690 -0.2850 0.042 Uiso 1 1 calc R . .
H37F H 0.0509 0.0585 -0.3559 0.042 Uiso 1 1 calc R . .
C373 C 0.03561(12) 0.2093(3) -0.2422(2) 0.0271(7) Uani 1 1 d . . .
H37G H 0.0194 0.2429 -0.2952 0.041 Uiso 1 1 calc R . .
H37H H 0.0691 0.2446 -0.2237 0.041 Uiso 1 1 calc R . .
H37I H 0.0167 0.2347 -0.2055 0.041 Uiso 1 1 calc R . .
O1S O -0.1878(4) -0.2223(10) 0.2285(7) 0.251(5) Uani 1 1 d U . .
C1S C -0.2147(4) -0.3724(10) 0.1351(7) 0.155(4) Uani 1 1 d U . .
H1S1 H -0.2450 -0.3968 0.1496 0.186 Uiso 1 1 calc R . .
H1S2 H -0.2169 -0.4096 0.0823 0.186 Uiso 1 1 calc R . .
C2S C -0.2116(4) -0.2356(10) 0.1313(6) 0.150(4) Uani 1 1 d U . .
H2S1 H -0.2443 -0.1934 0.1116 0.179 Uiso 1 1 calc R . .
H2S2 H -0.1890 -0.2057 0.1009 0.179 Uiso 1 1 calc R . .
C3S C -0.1731(3) -0.4231(7) 0.1914(4) 0.0848(17) Uani 1 1 d U . .
H3S1 H -0.1504 -0.4640 0.1645 0.102 Uiso 1 1 calc R . .
H3S2 H -0.1833 -0.4890 0.2245 0.102 Uiso 1 1 calc R . .
C4S C -0.1494(3) -0.3184(9) 0.2389(6) 0.120(3) Uani 1 1 d U . .
H4S1 H -0.1215 -0.2855 0.2207 0.145 Uiso 1 1 calc R . .
H4S2 H -0.1370 -0.3444 0.2953 0.145 Uiso 1 1 calc R . .
O2S O -0.19335(17) 0.1561(6) 0.2242(3) 0.1010(15) Uani 1 1 d U . .
C5S C -0.1904(3) 0.2449(10) 0.1641(6) 0.127(3) Uani 1 1 d U . .
H5S1 H -0.1984 0.3325 0.1795 0.153 Uiso 1 1 calc R . .
H5S2 H -0.1561 0.2464 0.1600 0.153 Uiso 1 1 calc R . .
C6S C -0.2221(3) 0.2143(15) 0.0912(6) 0.173(5) Uani 1 1 d U . .
H6S1 H -0.2037 0.1776 0.0556 0.207 Uiso 1 1 calc R . .
H6S2 H -0.2405 0.2915 0.0656 0.207 Uiso 1 1 calc R . .
C7S C -0.2571(2) 0.1136(9) 0.1105(4) 0.104(2) Uani 1 1 d U . .
H7S1 H -0.2921 0.1392 0.0888 0.125 Uiso 1 1 calc R . .
H7S2 H -0.2521 0.0272 0.0900 0.125 Uiso 1 1 calc R . .
C8S C -0.2413(2) 0.1166(7) 0.2004(4) 0.0878(19) Uani 1 1 d U . .
H8S1 H -0.2624 0.1770 0.2200 0.105 Uiso 1 1 calc R . .
H8S2 H -0.2444 0.0295 0.2217 0.105 Uiso 1 1 calc R . .
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
N4 Mo1 N2 98.66(11) . . ?
N4 Mo1 N1 101.61(11) . . ?
N2 Mo1 N1 113.24(11) . . ?
N4 Mo1 N3 102.94(11) . . ?
N2 Mo1 N3 120.05(11) . . ?
N1 Mo1 N3 115.88(11) . . ?
N5 N4 Mo1 167.0(2) . . ?
N4 N5 C4 119.3(3) . . ?
N5 C4 H1 107(2) . . ?
N5 C4 C41 111.5(3) . . ?
N5 C4 C4 106.8(3) . 2 ?
C41 C4 C4 112.3(2) . 2 ?
C41 C4 H1 112(2) . . ?
C42 C41 C46 118.7(3) . . ?
C42 C41 C4 121.5(3) . . ?
C46 C41 C4 119.8(3) . . ?
C43 C42 C41 120.2(4) . . ?
C44 C43 C42 121.2(6) . . ?
C43 C44 C45 119.3(5) . . ?
C46 C45 C44 120.1(4) . . ?
C45 C46 C41 120.5(4) . . ?
C11 N1 C17 115.1(3) . . ?
C11 N1 Mo1 110.0(2) . . ?
C17 N1 Mo1 134.4(2) . . ?
C16 C11 C12 119.0(3) . . ?
C16 C11 N1 120.6(3) . . ?
C12 C11 N1 120.3(3) . . ?
C11 C12 C13 120.9(3) . . ?
C14 C13 C12 118.7(3) . . ?
C14 C13 C131 121.4(3) . . ?
C12 C13 C131 120.0(3) . . ?
C13 C14 C15 122.1(3) . . ?
C14 C15 C16 118.8(3) . . ?
C14 C15 C151 120.5(3) . . ?
C16 C15 C151 120.7(3) . . ?
C11 C16 C15 120.5(3) . . ?
N1 C17 C173 111.8(3) . . ?
N1 C17 C171 108.9(3) . . ?
C173 C17 C171 111.4(4) . . ?
N1 C17 C172 107.9(3) . . ?
C173 C17 C172 109.3(4) . . ?
C171 C17 C172 107.4(3) . . ?
C21 N2 C27 115.4(2) . . ?
C21 N2 Mo1 111.43(19) . . ?
C27 N2 Mo1 132.8(2) . . ?
C22 C21 C26 118.8(3) . . ?
C22 C21 N2 120.2(3) . . ?
C26 C21 N2 121.0(3) . . ?
C21 C22 C23 120.9(3) . . ?
C24 C23 C22 119.0(3) . . ?
C24 C23 C231 120.4(3) . . ?
C22 C23 C231 120.5(3) . . ?
C25 C24 C23 121.2(3) . . ?
C26 C25 C24 119.0(3) . . ?
C26 C25 C251 121.4(3) . . ?
C24 C25 C251 119.5(3) . . ?
C25 C26 C21 121.0(3) . . ?
N2 C27 C272 110.0(3) . . ?
N2 C27 C273 110.0(3) . . ?
C272 C27 C273 109.0(3) . . ?
N2 C27 C271 109.8(3) . . ?
C272 C27 C271 107.0(3) . . ?
C273 C27 C271 110.9(3) . . ?
C31 N3 C37 116.1(3) . . ?
C31 N3 Mo1 112.08(19) . . ?
C37 N3 Mo1 131.0(2) . . ?
C32 C31 C36 119.4(3) . . ?
C32 C31 N3 121.1(3) . . ?
C36 C31 N3 119.6(3) . . ?
C31 C32 C33 121.5(3) . . ?
C34 C33 C32 117.6(3) . . ?
C34 C33 C331 120.6(3) . . ?
C32 C33 C331 121.8(3) . . ?
C35 C34 C33 122.2(3) . . ?
C34 C35 C36 118.6(3) . . ?
C34 C35 C351 120.7(3) . . ?
C36 C35 C351 120.6(3) . . ?
C31 C36 C35 120.7(3) . . ?
N3 C37 C372 111.0(3) . . ?
N3 C37 C373 107.5(3) . . ?
C372 C37 C373 107.3(3) . . ?
N3 C37 C371 111.2(3) . . ?
C372 C37 C371 109.5(3) . . ?
C373 C37 C371 110.3(3) . . ?
C4S O1S C2S 98.5(8) . . ?
C3S C1S C2S 110.8(8) . . ?
C1S C2S O1S 92.7(9) . . ?
C1S C3S C4S 107.0(7) . . ?
C3S C4S O1S 103.8(7) . . ?
C8S O2S C5S 103.0(6) . . ?
C6S C5S O2S 112.7(9) . . ?
C5S C6S C7S 103.8(8) . . ?
C8S C7S C6S 101.3(6) . . ?
O2S C8S C7S 107.7(6) . . ?
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 N4 1.768(2) . ?
Mo1 N2 1.961(2) . ?
Mo1 N1 1.965(3) . ?
Mo1 N3 1.970(3) . ?
N4 N5 1.245(4) . ?
N5 C4 1.481(4) . ?
C4 H1 0.958(18) . ?
C4 C41 1.520(5) . ?
C4 C4 1.546(6) 2 ?
C41 C42 1.388(5) . ?
C41 C46 1.398(5) . ?
C42 C43 1.386(6) . ?
C43 C44 1.358(6) . ?
C44 C45 1.401(8) . ?
C45 C46 1.374(6) . ?
N1 C11 1.446(4) . ?
N1 C17 1.508(4) . ?
C11 C16 1.392(5) . ?
C11 C12 1.399(5) . ?
C12 C13 1.404(5) . ?
C13 C14 1.376(5) . ?
C13 C131 1.521(5) . ?
C14 C15 1.384(5) . ?
C15 C16 1.409(4) . ?
C15 C151 1.512(5) . ?
C17 C173 1.518(6) . ?
C17 C171 1.522(5) . ?
C17 C172 1.531(5) . ?
N2 C21 1.440(4) . ?
N2 C27 1.501(4) . ?
C21 C22 1.395(4) . ?
C21 C26 1.405(4) . ?
C22 C23 1.399(4) . ?
C23 C24 1.395(4) . ?
C23 C231 1.509(4) . ?
C24 C25 1.393(4) . ?
C25 C26 1.393(5) . ?
C25 C251 1.503(5) . ?
C27 C272 1.524(5) . ?
C27 C273 1.532(6) . ?
C27 C271 1.535(5) . ?
N3 C31 1.443(4) . ?
N3 C37 1.512(4) . ?
C31 C32 1.390(4) . ?
C31 C36 1.390(4) . ?
C32 C33 1.403(4) . ?
C33 C34 1.400(4) . ?
C33 C331 1.501(4) . ?
C34 C35 1.387(5) . ?
C35 C36 1.406(4) . ?
C35 C351 1.509(5) . ?
C37 C372 1.524(4) . ?
C37 C373 1.530(6) . ?
C37 C371 1.531(4) . ?
O1S C4S 1.445(11) . ?
O1S C2S 1.655(13) . ?
C1S C3S 1.408(11) . ?
C1S C2S 1.422(12) . ?
C3S C4S 1.417(10) . ?
O2S C8S 1.360(7) . ?
O2S C5S 1.418(9) . ?
C5S C6S 1.378(11) . ?
C6S C7S 1.538(13) . ?
C7S C8S 1.516(9) . ?
