#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:30:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179183 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/30/4313023.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_4313023
loop_
_publ_author_name
'Dmitry V. Yandulov'
'Richard R. Schrock'
'Arnold L. Rheingold'
'Christopher Ceccarelli'
'William M. Davis'
_publ_section_title
;
 Synthesis and Reactions of Molybdenum Triamidoamine Complexes Containing
 Hexaisopropylterphenyl Substituents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              796
_journal_page_last               813
_journal_paper_doi               10.1021/ic020505l
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C114 H158 Mo N5'
_chemical_formula_weight         1694.39
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 116.507(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.050(3)
_cell_length_b                   39.322(6)
_cell_length_c                   19.330(3)
_cell_measurement_reflns_used    3676
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      1.04
_cell_volume                     12277(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1089
_diffrn_reflns_av_sigmaI/netI    0.0939
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39261
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0.917
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3676
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.00000(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1082
_refine_ls_number_reflns         11458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          1.099
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0766P)²+28.0828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1850
_refine_ls_wR_factor_ref         0.1953
_reflns_number_gt                8665
_reflns_number_total             11458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020505l_4.cif
_cod_data_source_block           MoN
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        12278(3)
_cod_database_code               4313023
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.73829(4) 0.161861(15) 0.66326(3) 0.0262(2) Uani 1 1 d . . .
N1 N 0.7462(3) 0.21116(12) 0.6914(3) 0.0199(13) Uani 1 1 d . . .
N2 N 0.7557(3) 0.15179(13) 0.5698(3) 0.0290(14) Uani 1 1 d . . .
N3 N 0.6500(3) 0.13544(14) 0.6754(3) 0.0316(15) Uani 1 1 d . . .
N4 N 0.6138(3) 0.18411(14) 0.5615(3) 0.0300(14) Uani 1 1 d . . .
N5 N 0.8234(3) 0.14591(13) 0.7333(3) 0.0277(14) Uani 1 1 d . . .
C1 C 0.6732(4) 0.23318(16) 0.6477(4) 0.0289(18) Uani 1 1 d . . .
H1A H 0.6913 0.2571 0.6498 0.035 Uiso 1 1 calc R . .
H1B H 0.6347 0.2320 0.6714 0.035 Uiso 1 1 calc R . .
C2 C 0.6291(4) 0.22152(17) 0.5640(4) 0.0340(19) Uani 1 1 d . . .
H2A H 0.5758 0.2337 0.5370 0.041 Uiso 1 1 calc R . .
H2B H 0.6636 0.2268 0.5374 0.041 Uiso 1 1 calc R . .
C3 C 0.6947(4) 0.16590(18) 0.4964(4) 0.0317(18) Uani 1 1 d . . .
H3A H 0.6922 0.1513 0.4536 0.038 Uiso 1 1 calc R . .
H3B H 0.7131 0.1888 0.4894 0.038 Uiso 1 1 calc R . .
C4 C 0.6109(4) 0.16855(19) 0.4916(4) 0.041(2) Uani 1 1 d . . .
H4A H 0.5754 0.1824 0.4460 0.049 Uiso 1 1 calc R . .
H4B H 0.5861 0.1456 0.4847 0.049 Uiso 1 1 calc R . .
C5 C 0.5631(4) 0.13909(18) 0.6143(4) 0.041(2) Uani 1 1 d . . .
H5A H 0.5246 0.1341 0.6368 0.049 Uiso 1 1 calc R . .
H5B H 0.5527 0.1224 0.5727 0.049 Uiso 1 1 calc R . .
C6 C 0.5462(4) 0.17459(18) 0.5802(4) 0.040(2) Uani 1 1 d . . .
H6A H 0.4927 0.1750 0.5329 0.048 Uiso 1 1 calc R . .
H6B H 0.5430 0.1909 0.6179 0.048 Uiso 1 1 calc R . .
C101 C 0.8067(4) 0.22787(17) 0.7573(4) 0.0287(18) Uani 1 1 d . . .
C102 C 0.8889(4) 0.21752(18) 0.7902(4) 0.0343(19) Uani 1 1 d . . .
H10A H 0.9038 0.1986 0.7686 0.041 Uiso 1 1 calc R . .
C103 C 0.9503(4) 0.23392(17) 0.8539(4) 0.0256(17) Uani 1 1 d . . .
C104 C 0.9284(4) 0.26176(18) 0.8841(4) 0.0344(19) Uani 1 1 d . . .
H10B H 0.9704 0.2735 0.9265 0.041 Uiso 1 1 calc R . .
C105 C 0.8485(5) 0.27311(17) 0.8553(4) 0.0309(18) Uani 1 1 d . . .
C106 C 0.7861(4) 0.25620(18) 0.7908(4) 0.0343(19) Uani 1 1 d . . .
H10C H 0.7304 0.2639 0.7699 0.041 Uiso 1 1 calc R . .
C107 C 1.0393(4) 0.22306(17) 0.8920(4) 0.0315(19) Uani 1 1 d . . .
C108 C 1.0949(5) 0.23594(19) 0.8675(4) 0.039(2) Uani 1 1 d . . .
C109 C 1.1790(5) 0.2290(2) 0.9102(5) 0.050(2) Uani 1 1 d . . .
H10D H 1.2170 0.2385 0.8938 0.060 Uiso 1 1 calc R . .
C110 C 1.2090(5) 0.2089(2) 0.9753(5) 0.052(2) Uani 1 1 d . . .
C111 C 1.1517(5) 0.19558(19) 0.9981(4) 0.041(2) Uani 1 1 d . . .
H11A H 1.1712 0.1817 1.0430 0.049 Uiso 1 1 calc R . .
C112 C 1.0679(4) 0.20175(18) 0.9583(4) 0.0308(18) Uani 1 1 d . . .
C113 C 0.8274(4) 0.30322(19) 0.8900(4) 0.037(2) Uani 1 1 d . . .
C114 C 0.8110(5) 0.2984(2) 0.9537(4) 0.044(2) Uani 1 1 d . . .
C115 C 0.7969(5) 0.3271(3) 0.9889(5) 0.061(3) Uani 1 1 d . . .
H11B H 0.7850 0.3242 1.0317 0.073 Uiso 1 1 calc R . .
C116 C 0.8001(5) 0.3601(2) 0.9626(5) 0.058(2) Uani 1 1 d . . .
C117 C 0.8176(5) 0.3636(2) 0.9014(5) 0.058(2) Uani 1 1 d . . .
H11C H 0.8193 0.3858 0.8830 0.070 Uiso 1 1 calc R . .
C118 C 0.8334(4) 0.3357(2) 0.8641(4) 0.046(2) Uani 1 1 d . . .
C119 C 1.0064(4) 0.18663(18) 0.9834(4) 0.0371(19) Uani 1 1 d . . .
H11D H 0.9576 0.2022 0.9652 0.045 Uiso 1 1 calc R . .
C120 C 0.9759(5) 0.1524(2) 0.9443(4) 0.059(2) Uani 1 1 d . . .
H12A H 0.9540 0.1550 0.8882 0.089 Uiso 1 1 calc R . .
H12B H 0.9320 0.1439 0.9565 0.089 Uiso 1 1 calc R . .
H12C H 1.0219 0.1361 0.9630 0.089 Uiso 1 1 calc R . .
C121 C 1.0402(5) 0.1828(2) 1.0712(4) 0.056(2) Uani 1 1 d . . .
H12D H 0.9976 0.1728 1.0832 0.085 Uiso 1 1 calc R . .
H12E H 1.0558 0.2052 1.0957 0.085 Uiso 1 1 calc R . .
H12F H 1.0890 0.1680 1.0909 0.085 Uiso 1 1 calc R . .
C122 C 1.2999(5) 0.2027(3) 1.0234(6) 0.098(4) Uani 1 1 d . . .
C123 C 1.3366(9) 0.1820(5) 0.9903(12) 0.281(15) Uani 1 1 d . . .
H12G H 1.3956 0.1796 1.0256 0.421 Uiso 1 1 calc R . .
H12H H 1.3302 0.1921 0.9416 0.421 Uiso 1 1 calc R . .
H12I H 1.3101 0.1596 0.9802 0.421 Uiso 1 1 calc R . .
C124 C 1.3399(6) 0.2260(4) 1.0858(8) 0.171(8) Uani 1 1 d . . .
H12J H 1.3988 0.2201 1.1140 0.257 Uiso 1 1 calc R . .
H12K H 1.3142 0.2246 1.1209 0.257 Uiso 1 1 calc R . .
H12L H 1.3343 0.2491 1.0654 0.257 Uiso 1 1 calc R . .
C125 C 1.0652(5) 0.2568(2) 0.7935(4) 0.053(2) Uani 1 1 d . . .
H12M H 1.0064 0.2631 0.7789 0.063 Uiso 1 1 calc R . .
C126 C 1.1101(9) 0.2895(3) 0.8001(6) 0.130(5) Uani 1 1 d . . .
H12N H 1.0869 0.3009 0.7497 0.195 Uiso 1 1 calc R . .
H12O H 1.1689 0.2849 0.8168 0.195 Uiso 1 1 calc R . .
H12P H 1.1039 0.3042 0.8381 0.195 Uiso 1 1 calc R . .
C127 C 1.0635(7) 0.2351(3) 0.7290(5) 0.096(4) Uani 1 1 d . . .
H12Q H 1.0443 0.2487 0.6817 0.144 Uiso 1 1 calc R . .
H12R H 1.0258 0.2159 0.7205 0.144 Uiso 1 1 calc R . .
H12S H 1.1193 0.2265 0.7428 0.144 Uiso 1 1 calc R . .
C128 C 0.8522(5) 0.3417(2) 0.7961(5) 0.054(2) Uani 1 1 d . . .
H12T H 0.8794 0.3204 0.7909 0.065 Uiso 1 1 calc R . .
C129 C 0.7772(6) 0.3453(3) 0.7229(5) 0.094(4) Uani 1 1 d . . .
H12U H 0.7926 0.3492 0.6809 0.141 Uiso 1 1 calc R . .
H12V H 0.7447 0.3646 0.7263 0.141 Uiso 1 1 calc R . .
H12W H 0.7441 0.3245 0.7124 0.141 Uiso 1 1 calc R . .
C130 C 0.9137(6) 0.3697(3) 0.8086(6) 0.093(4) Uani 1 1 d . . .
H13A H 0.9231 0.3719 0.7626 0.139 Uiso 1 1 calc R . .
H13B H 0.9661 0.3642 0.8534 0.139 Uiso 1 1 calc R . .
H13C H 0.8922 0.3911 0.8180 0.139 Uiso 1 1 calc R . .
C131 C 0.6960(8) 0.4001(3) 0.9643(9) 0.161(7) Uani 1 1 d . . .
H13D H 0.6870 0.4192 0.9921 0.242 Uiso 1 1 calc R . .
H13E H 0.6609 0.3810 0.9635 0.242 Uiso 1 1 calc R . .
H13F H 0.6819 0.4070 0.9111 0.242 Uiso 1 1 calc R . .
C132 C 0.8435(8) 0.4175(3) 1.0232(8) 0.144(6) Uani 1 1 d . . .
H13G H 0.8289 0.4359 1.0490 0.216 Uiso 1 1 calc R . .
H13H H 0.8446 0.4263 0.9762 0.216 Uiso 1 1 calc R . .
H13I H 0.8982 0.4085 1.0581 0.216 Uiso 1 1 calc R . .
C133 C 0.7813(7) 0.3900(3) 1.0024(6) 0.094(4) Uani 1 1 d . . .
H13J H 0.7887 0.3806 1.0532 0.113 Uiso 1 1 calc R . .
C134 C 0.8061(5) 0.2629(2) 0.9831(4) 0.051(2) Uani 1 1 d . . .
H13K H 0.8099 0.2465 0.9453 0.061 Uiso 1 1 calc R . .
C135 C 0.7254(7) 0.2558(3) 0.9857(9) 0.134(5) Uani 1 1 d . . .
H13L H 0.7262 0.2326 1.0047 0.201 Uiso 1 1 calc R . .
H13M H 0.6796 0.2580 0.9336 0.201 Uiso 1 1 calc R . .
H13N H 0.7177 0.2721 1.0203 0.201 Uiso 1 1 calc R . .
C136 C 0.8794(7) 0.2558(3) 1.0601(6) 0.117(5) Uani 1 1 d . . .
H13O H 0.9308 0.2603 1.0562 0.176 Uiso 1 1 calc R . .
H13P H 0.8781 0.2320 1.0742 0.176 Uiso 1 1 calc R . .
H13Q H 0.8766 0.2706 1.0997 0.176 Uiso 1 1 calc R . .
C201 C 0.8273(4) 0.13796(17) 0.5662(4) 0.0339(19) Uani 1 1 d . . .
C202 C 0.8499(4) 0.14768(18) 0.5076(4) 0.0343(19) Uani 1 1 d . . .
H20A H 0.8172 0.1641 0.4705 0.041 Uiso 1 1 calc R . .
C203 C 0.9177(5) 0.13403(19) 0.5028(4) 0.0374(19) Uani 1 1 d . . .
C204 C 0.9663(5) 0.11038(19) 0.5585(4) 0.041(2) Uani 1 1 d . . .
H20B H 1.0138 0.1010 0.5564 0.049 Uiso 1 1 calc R . .
C205 C 0.9461(4) 0.10043(17) 0.6166(4) 0.0320(18) Uani 1 1 d . . .
C206 C 0.8773(4) 0.11397(17) 0.6200(4) 0.0302(18) Uani 1 1 d . . .
H20C H 0.8637 0.1068 0.6598 0.036 Uiso 1 1 calc R . .
C207 C 0.9401(5) 0.1453(2) 0.4409(4) 0.042(2) Uani 1 1 d . . .
C208 C 0.9903(5) 0.1732(2) 0.4526(4) 0.051(2) Uani 1 1 d . . .
C209 C 1.0146(5) 0.1833(2) 0.3966(5) 0.056(2) Uani 1 1 d . . .
H20D H 1.0507 0.2023 0.4067 0.067 Uiso 1 1 calc R . .
C210 C 0.9875(4) 0.1665(2) 0.3268(4) 0.040(2) Uani 1 1 d . . .
C211 C 0.9346(5) 0.1392(2) 0.3157(4) 0.047(2) Uani 1 1 d . . .
H21A H 0.9142 0.1272 0.2681 0.057 Uiso 1 1 calc R . .
C212 C 0.9103(5) 0.1286(2) 0.3708(4) 0.044(2) Uani 1 1 d . . .
C213 C 1.0010(5) 0.0749(2) 0.6755(4) 0.037(2) Uani 1 1 d . . .
C214 C 1.0746(5) 0.0853(2) 0.7374(4) 0.041(2) Uani 1 1 d . . .
C215 C 1.1260(5) 0.0603(2) 0.7887(5) 0.051(2) Uani 1 1 d . . .
H21B H 1.1757 0.0673 0.8316 0.061 Uiso 1 1 calc R . .
C216 C 1.1067(5) 0.0260(2) 0.7790(5) 0.050(2) Uani 1 1 d . . .
C217 C 1.0339(5) 0.0171(2) 0.7169(5) 0.045(2) Uani 1 1 d . . .
H21C H 1.0195 -0.0063 0.7091 0.054 Uiso 1 1 calc R . .
C218 C 0.9806(4) 0.0402(2) 0.6654(4) 0.038(2) Uani 1 1 d . . .
C219 C 0.8552(6) 0.0973(3) 0.3540(5) 0.067(3) Uani 1 1 d . . .
H21D H 0.8305 0.0981 0.3911 0.080 Uiso 1 1 calc R . .
C220 C 0.7844(8) 0.0967(4) 0.2752(7) 0.143(6) Uani 1 1 d . . .
H22A H 0.7536 0.1181 0.2658 0.214 Uiso 1 1 calc R . .
H22B H 0.7477 0.0777 0.2713 0.214 Uiso 1 1 calc R . .
H22C H 0.8054 0.0940 0.2367 0.214 Uiso 1 1 calc R . .
C221 C 0.9041(8) 0.0640(3) 0.3701(7) 0.119(4) Uani 1 1 d . . .
H22D H 0.8660 0.0447 0.3586 0.178 Uiso 1 1 calc R . .
H22E H 0.9449 0.0632 0.4246 0.178 Uiso 1 1 calc R . .
H22F H 0.9326 0.0627 0.3373 0.178 Uiso 1 1 calc R . .
C222 C 1.0133(5) 0.1770(2) 0.2665(4) 0.048(2) Uani 1 1 d . . .
H22G H 0.9775 0.1646 0.2178 0.058 Uiso 1 1 calc R . .
C223 C 1.1026(5) 0.1675(3) 0.2885(5) 0.075(3) Uani 1 1 d . . .
H22H H 1.1104 0.1431 0.2996 0.112 Uiso 1 1 calc R . .
H22I H 1.1395 0.1804 0.3345 0.112 Uiso 1 1 calc R . .
H22J H 1.1156 0.1730 0.2457 0.112 Uiso 1 1 calc R . .
C224 C 1.0001(8) 0.2156(3) 0.2492(6) 0.113(4) Uani 1 1 d . . .
H22K H 0.9424 0.2215 0.2353 0.170 Uiso 1 1 calc R . .
H22L H 1.0126 0.2212 0.2061 0.170 Uiso 1 1 calc R . .
H22M H 1.0369 0.2285 0.2952 0.170 Uiso 1 1 calc R . .
C225 C 1.0266(7) 0.1938(3) 0.5297(5) 0.077(3) Uani 1 1 d . . .
H22N H 0.9930 0.1880 0.5575 0.092 Uiso 1 1 calc R . .
C226 C 1.1133(8) 0.1837(3) 0.5803(6) 0.109(4) Uani 1 1 d . . .
H22O H 1.1160 0.1591 0.5893 0.164 Uiso 1 1 calc R . .
H22P H 1.1330 0.1957 0.6298 0.164 Uiso 1 1 calc R . .
H22Q H 1.1483 0.1897 0.5553 0.164 Uiso 1 1 calc R . .
C227 C 1.0173(8) 0.2327(3) 0.5131(6) 0.106(4) Uani 1 1 d . . .
H22R H 1.0399 0.2451 0.5621 0.159 Uiso 1 1 calc R . .
H22S H 0.9586 0.2383 0.4830 0.159 Uiso 1 1 calc R . .
H22T H 1.0476 0.2390 0.4837 0.159 Uiso 1 1 calc R . .
C228 C 0.9000(5) 0.0278(2) 0.5995(4) 0.051(2) Uani 1 1 d . . .
H22U H 0.8712 0.0479 0.5672 0.061 Uiso 1 1 calc R . .
C229 C 0.9168(8) 0.0028(3) 0.5482(7) 0.134(5) Uani 1 1 d . . .
H22V H 0.8642 -0.0048 0.5063 0.201 Uiso 1 1 calc R . .
H22W H 0.9470 -0.0169 0.5790 0.201 Uiso 1 1 calc R . .
H22X H 0.9501 0.0139 0.5262 0.201 Uiso 1 1 calc R . .
C230 C 0.8435(6) 0.0125(4) 0.6285(6) 0.137(6) Uani 1 1 d . . .
H23A H 0.7927 0.0047 0.5846 0.206 Uiso 1 1 calc R . .
H23B H 0.8298 0.0295 0.6579 0.206 Uiso 1 1 calc R . .
H23C H 0.8710 -0.0069 0.6620 0.206 Uiso 1 1 calc R . .
C231 C 1.1646(5) -0.0003(2) 0.8334(5) 0.063(3) Uani 1 1 d . . .
H23D H 1.1417 -0.0229 0.8104 0.076 Uiso 1 1 calc R . .
C232 C 1.2503(6) 0.0011(3) 0.8405(7) 0.112(4) Uani 1 1 d . . .
H23E H 1.2479 0.0007 0.7889 0.168 Uiso 1 1 calc R . .
H23F H 1.2817 -0.0186 0.8701 0.168 Uiso 1 1 calc R . .
H23G H 1.2775 0.0220 0.8673 0.168 Uiso 1 1 calc R . .
C233 C 1.1622(7) 0.0010(3) 0.9107(6) 0.094(4) Uani 1 1 d . . .
H23H H 1.1046 0.0002 0.9024 0.141 Uiso 1 1 calc R . .
H23I H 1.1880 0.0221 0.9375 0.141 Uiso 1 1 calc R . .
H23J H 1.1924 -0.0185 0.9422 0.141 Uiso 1 1 calc R . .
C234 C 1.0981(5) 0.1224(2) 0.7515(4) 0.051(2) Uani 1 1 d . . .
H23K H 1.0651 0.1347 0.7018 0.062 Uiso 1 1 calc R . .
C235 C 1.1879(6) 0.1296(3) 0.7745(6) 0.096(3) Uani 1 1 d . . .
H23L H 1.2030 0.1202 0.7356 0.143 Uiso 1 1 calc R . .
H23M H 1.2222 0.1192 0.8248 0.143 Uiso 1 1 calc R . .
H23N H 1.1971 0.1543 0.7781 0.143 Uiso 1 1 calc R . .
C236 C 1.0725(7) 0.1367(2) 0.8111(6) 0.087(3) Uani 1 1 d . . .
H23O H 1.0877 0.1608 0.8200 0.131 Uiso 1 1 calc R . .
H23P H 1.1010 0.1241 0.8597 0.131 Uiso 1 1 calc R . .
H23Q H 1.0126 0.1343 0.7918 0.131 Uiso 1 1 calc R . .
C301 C 0.6599(4) 0.10856(18) 0.7292(4) 0.0318(18) Uani 1 1 d . . .
C302 C 0.6029(4) 0.08215(19) 0.7092(4) 0.041(2) Uani 1 1 d . . .
H30A H 0.5567 0.0821 0.6596 0.050 Uiso 1 1 calc R . .
C303 C 0.6121(5) 0.05573(19) 0.7607(5) 0.043(2) Uani 1 1 d . . .
C304 C 0.6795(5) 0.0572(2) 0.8348(4) 0.049(2) Uani 1 1 d . . .
H30B H 0.6860 0.0399 0.8713 0.059 Uiso 1 1 calc R . .
C305 C 0.7360(5) 0.08337(19) 0.8552(4) 0.0362(19) Uani 1 1 d . . .
C306 C 0.7251(4) 0.10938(18) 0.8033(4) 0.0345(19) Uani 1 1 d . . .
H30C H 0.7626 0.1280 0.8185 0.041 Uiso 1 1 calc R . .
C307 C 0.5497(5) 0.0274(2) 0.7355(5) 0.056(2) Uani 1 1 d . . .
C308 C 0.5604(5) 0.0013(2) 0.6931(5) 0.054(2) Uani 1 1 d . . .
C309 C 0.4992(5) -0.0247(2) 0.6652(5) 0.065(3) Uani 1 1 d . . .
H30D H 0.5044 -0.0430 0.6356 0.078 Uiso 1 1 calc R . .
C310 C 0.4319(5) -0.0231(3) 0.6814(6) 0.067(3) Uani 1 1 d . . .
C311 C 0.4235(6) 0.0024(3) 0.7222(7) 0.084(3) Uani 1 1 d . . .
H31A H 0.3765 0.0030 0.7322 0.101 Uiso 1 1 calc R . .
C312 C 0.4829(6) 0.0288(3) 0.7513(7) 0.081(3) Uani 1 1 d . . .
C313 C 0.8102(5) 0.08347(19) 0.9327(4) 0.0374(19) Uani 1 1 d . . .
C314 C 0.8092(5) 0.10030(18) 0.9960(5) 0.045(2) Uani 1 1 d . . .
C315 C 0.8803(6) 0.1003(2) 1.0645(5) 0.058(2) Uani 1 1 d . . .
H31B H 0.8789 0.1113 1.1076 0.070 Uiso 1 1 calc R . .
C316 C 0.9527(5) 0.0854(2) 1.0748(5) 0.049(2) Uani 1 1 d . . .
C317 C 0.9522(5) 0.0685(2) 1.0115(5) 0.051(2) Uani 1 1 d . . .
H31C H 1.0012 0.0574 1.0170 0.061 Uiso 1 1 calc R . .
C318 C 0.8819(5) 0.06742(18) 0.9398(4) 0.0380(19) Uani 1 1 d . . .
C319 C 0.6337(5) -0.0010(2) 0.6739(5) 0.065(3) Uani 1 1 d . . .
H31D H 0.6692 0.0193 0.6978 0.078 Uiso 1 1 calc R . .
C320 C 0.6865(7) -0.0313(3) 0.7068(10) 0.153(6) Uani 1 1 d . . .
H32A H 0.7323 -0.0311 0.6927 0.230 Uiso 1 1 calc R . .
H32B H 0.6534 -0.0519 0.6862 0.230 Uiso 1 1 calc R . .
H32C H 0.7086 -0.0310 0.7632 0.230 Uiso 1 1 calc R . .
C321 C 0.6075(8) 0.0010(5) 0.5882(7) 0.169(7) Uani 1 1 d . . .
H32D H 0.6565 -0.0005 0.5789 0.253 Uiso 1 1 calc R . .
H32E H 0.5793 0.0227 0.5682 0.253 Uiso 1 1 calc R . .
H32F H 0.5698 -0.0178 0.5620 0.253 Uiso 1 1 calc R . .
C322 C 0.3637(6) -0.0512(3) 0.6485(7) 0.092(3) Uani 1 1 d . . .
H32G H 0.3244 -0.0466 0.6709 0.110 Uiso 1 1 calc R . .
C323 C 0.3899(8) -0.0849(3) 0.6681(10) 0.154(7) Uani 1 1 d . . .
H32H H 0.3421 -0.1002 0.6451 0.231 Uiso 1 1 calc R . .
H32I H 0.4162 -0.0874 0.7245 0.231 Uiso 1 1 calc R . .
H32J H 0.4299 -0.0907 0.6484 0.231 Uiso 1 1 calc R . .
C324 C 0.3163(13) -0.0489(6) 0.5671(12) 0.38(2) Uani 1 1 d . . .
H32K H 0.2746 -0.0670 0.5491 0.574 Uiso 1 1 calc R . .
H32L H 0.3529 -0.0514 0.5422 0.574 Uiso 1 1 calc R . .
H32M H 0.2886 -0.0267 0.5537 0.574 Uiso 1 1 calc R . .
C325 C 0.4711(9) 0.0565(3) 0.7986(11) 0.131(6) Uani 1 1 d . . .
H32N H 0.5131 0.0746 0.8063 0.157 Uiso 1 1 calc R . .
C326 C 0.3856(11) 0.0729(4) 0.7581(11) 0.189(8) Uani 1 1 d . . .
H32O H 0.3809 0.0909 0.7909 0.283 Uiso 1 1 calc R . .
H32P H 0.3430 0.0556 0.7486 0.283 Uiso 1 1 calc R . .
H32Q H 0.3782 0.0826 0.7087 0.283 Uiso 1 1 calc R . .
C327 C 0.4842(11) 0.0447(5) 0.8764(11) 0.201(9) Uani 1 1 d . . .
H32R H 0.5389 0.0341 0.9030 0.302 Uiso 1 1 calc R . .
H32S H 0.4414 0.0282 0.8707 0.302 Uiso 1 1 calc R . .
H32T H 0.4811 0.0642 0.9066 0.302 Uiso 1 1 calc R . .
C328 C 0.7321(6) 0.1189(3) 0.9895(5) 0.073(3) Uani 1 1 d . . .
H32U H 0.6935 0.1208 0.9332 0.087 Uiso 1 1 calc R . .
C329 C 0.6870(7) 0.0969(3) 1.0271(7) 0.111(4) Uani 1 1 d . . .
H32V H 0.6373 0.1089 1.0223 0.166 Uiso 1 1 calc R . .
H32W H 0.7243 0.0932 1.0819 0.166 Uiso 1 1 calc R . .
H32X H 0.6712 0.0750 1.0006 0.166 Uiso 1 1 calc R . .
C330 C 0.7452(7) 0.1537(3) 1.0217(8) 0.122(5) Uani 1 1 d . . .
H33A H 0.7731 0.1675 0.9980 0.183 Uiso 1 1 calc R . .
H33B H 0.7795 0.1528 1.0777 0.183 Uiso 1 1 calc R . .
H33C H 0.6916 0.1640 1.0106 0.183 Uiso 1 1 calc R . .
C331 C 1.0306(6) 0.0884(3) 1.1532(5) 0.078(3) Uani 1 1 d . . .
H33D H 1.0315 0.1125 1.1703 0.093 Uiso 1 1 calc R . .
C332 C 1.1100(5) 0.0833(2) 1.1497(5) 0.070(3) Uani 1 1 d . . .
H33E H 1.1559 0.0857 1.2016 0.106 Uiso 1 1 calc R . .
H33F H 1.1156 0.1003 1.1153 0.106 Uiso 1 1 calc R . .
H33G H 1.1111 0.0604 1.1298 0.106 Uiso 1 1 calc R . .
C333 C 1.0216(7) 0.0666(2) 1.2137(5) 0.089(3) Uani 1 1 d . . .
H33H H 1.0714 0.0687 1.2630 0.133 Uiso 1 1 calc R . .
H33I H 1.0142 0.0428 1.1970 0.133 Uiso 1 1 calc R . .
H33J H 0.9733 0.0741 1.2200 0.133 Uiso 1 1 calc R . .
C334 C 0.8869(5) 0.04951(19) 0.8727(4) 0.041(2) Uani 1 1 d . . .
H33K H 0.8316 0.0521 0.8270 0.049 Uiso 1 1 calc R . .
C335 C 0.9025(9) 0.0121(2) 0.8864(6) 0.115(5) Uani 1 1 d . . .
H33L H 0.9052 0.0017 0.8416 0.172 Uiso 1 1 calc R . .
H33M H 0.8574 0.0017 0.8942 0.172 Uiso 1 1 calc R . .
H33N H 0.9551 0.0085 0.9325 0.172 Uiso 1 1 calc R . .
C336 C 0.9503(7) 0.0660(3) 0.8517(6) 0.090(3) Uani 1 1 d . . .
H33O H 0.9518 0.0539 0.8081 0.134 Uiso 1 1 calc R . .
H33P H 1.0051 0.0651 0.8963 0.134 Uiso 1 1 calc R . .
H33Q H 0.9350 0.0898 0.8373 0.134 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'
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
N5 Mo1 N1 102.6(2) . . ?
N5 Mo1 N3 101.8(2) . . ?
N1 Mo1 N3 115.8(2) . . ?
N5 Mo1 N2 101.6(2) . . ?
N1 Mo1 N2 114.5(2) . . ?
N3 Mo1 N2 117.1(2) . . ?
N5 Mo1 N4 179.1(2) . . ?
N1 Mo1 N4 78.23(18) . . ?
N3 Mo1 N4 77.4(2) . . ?
N2 Mo1 N4 78.42(19) . . ?
C101 N1 C1 111.9(5) . . ?
C101 N1 Mo1 128.8(4) . . ?
C1 N1 Mo1 118.2(4) . . ?
C201 N2 C3 113.7(5) . . ?
C201 N2 Mo1 128.8(4) . . ?
C3 N2 Mo1 116.5(4) . . ?
C301 N3 C5 113.0(5) . . ?
C301 N3 Mo1 128.2(4) . . ?
C5 N3 Mo1 117.9(4) . . ?
C4 N4 C6 115.4(5) . . ?
C4 N4 C2 111.8(5) . . ?
C6 N4 C2 113.9(5) . . ?
C4 N4 Mo1 103.9(4) . . ?
C6 N4 Mo1 106.5(4) . . ?
C2 N4 Mo1 104.0(4) . . ?
N1 C1 C2 109.8(5) . . ?
N4 C2 C1 109.4(5) . . ?
N2 C3 C4 113.2(6) . . ?
N4 C4 C3 110.9(6) . . ?
N3 C5 C6 111.7(6) . . ?
N4 C6 C5 108.2(6) . . ?
C102 C101 N1 120.9(6) . . ?
C102 C101 C106 117.7(6) . . ?
N1 C101 C106 121.4(6) . . ?
C101 C102 C103 122.4(7) . . ?
C104 C103 C102 118.4(6) . . ?
C104 C103 C107 117.6(6) . . ?
C102 C103 C107 123.9(6) . . ?
C105 C104 C103 122.4(6) . . ?
C104 C105 C106 119.0(6) . . ?
C104 C105 C113 120.7(6) . . ?
C106 C105 C113 120.3(6) . . ?
C105 C106 C101 120.2(6) . . ?
C108 C107 C112 119.8(6) . . ?
C108 C107 C103 120.6(6) . . ?
C112 C107 C103 119.3(6) . . ?
C107 C108 C109 119.4(7) . . ?
C107 C108 C125 120.9(7) . . ?
C109 C108 C125 119.6(7) . . ?
C110 C109 C108 122.1(8) . . ?
C109 C110 C111 117.5(7) . . ?
C109 C110 C122 122.2(9) . . ?
C111 C110 C122 120.2(9) . . ?
C112 C111 C110 122.7(7) . . ?
C111 C112 C107 118.3(7) . . ?
C111 C112 C119 122.0(7) . . ?
C107 C112 C119 119.7(6) . . ?
C118 C113 C114 121.3(7) . . ?
C118 C113 C105 119.3(7) . . ?
C114 C113 C105 119.0(7) . . ?
C115 C114 C113 118.2(8) . . ?
C115 C114 C134 120.3(8) . . ?
C113 C114 C134 121.4(7) . . ?
C114 C115 C116 121.6(8) . . ?
C117 C116 C115 118.1(8) . . ?
C117 C116 C133 123.5(10) . . ?
C115 C116 C133 118.3(9) . . ?
C116 C117 C118 123.1(8) . . ?
C113 C118 C117 117.6(8) . . ?
C113 C118 C128 122.5(7) . . ?
C117 C118 C128 119.9(8) . . ?
C112 C119 C120 110.0(6) . . ?
C112 C119 C121 113.9(6) . . ?
C120 C119 C121 109.9(6) . . ?
C123 C122 C124 127.3(10) . . ?
C123 C122 C110 115.4(10) . . ?
C124 C122 C110 114.8(9) . . ?
C126 C125 C127 111.7(8) . . ?
C126 C125 C108 115.6(7) . . ?
C127 C125 C108 110.0(7) . . ?
C129 C128 C130 112.5(8) . . ?
C129 C128 C118 112.6(7) . . ?
C130 C128 C118 114.1(7) . . ?
C131 C133 C132 116.6(11) . . ?
C131 C133 C116 112.6(9) . . ?
C132 C133 C116 112.8(10) . . ?
C135 C134 C136 111.5(9) . . ?
C135 C134 C114 113.6(7) . . ?
C136 C134 C114 111.5(7) . . ?
C206 C201 C202 117.2(6) . . ?
C206 C201 N2 121.2(7) . . ?
C202 C201 N2 121.6(6) . . ?
C203 C202 C201 122.0(7) . . ?
C202 C203 C204 118.7(6) . . ?
C202 C203 C207 120.4(7) . . ?
C204 C203 C207 120.9(7) . . ?
C205 C204 C203 120.7(7) . . ?
C206 C205 C204 119.9(6) . . ?
C206 C205 C213 121.5(6) . . ?
C204 C205 C213 118.6(6) . . ?
C205 C206 C201 121.5(7) . . ?
C208 C207 C212 118.6(7) . . ?
C208 C207 C203 120.0(7) . . ?
C212 C207 C203 121.3(7) . . ?
C207 C208 C209 120.8(7) . . ?
C207 C208 C225 122.3(7) . . ?
C209 C208 C225 116.8(8) . . ?
C210 C209 C208 121.6(8) . . ?
C209 C210 C211 116.2(7) . . ?
C209 C210 C222 122.0(7) . . ?
C211 C210 C222 121.7(7) . . ?
C212 C211 C210 123.1(7) . . ?
C207 C212 C211 119.5(7) . . ?
C207 C212 C219 121.6(7) . . ?
C211 C212 C219 118.8(7) . . ?
C214 C213 C218 119.5(7) . . ?
C214 C213 C205 120.5(7) . . ?
C218 C213 C205 119.8(7) . . ?
C213 C214 C215 118.5(7) . . ?
C213 C214 C234 121.3(7) . . ?
C215 C214 C234 120.2(7) . . ?
C216 C215 C214 122.4(7) . . ?
C217 C216 C215 116.9(7) . . ?
C217 C216 C231 121.9(8) . . ?
C215 C216 C231 121.1(8) . . ?
C218 C217 C216 123.4(8) . . ?
C217 C218 C213 119.2(7) . . ?
C217 C218 C228 119.4(8) . . ?
C213 C218 C228 121.5(7) . . ?
C220 C219 C212 114.3(8) . . ?
C220 C219 C221 110.3(9) . . ?
C212 C219 C221 112.6(8) . . ?
C210 C222 C223 112.0(6) . . ?
C210 C222 C224 111.6(7) . . ?
C223 C222 C224 110.1(8) . . ?
C226 C225 C227 112.5(9) . . ?
C226 C225 C208 111.3(9) . . ?
C227 C225 C208 110.6(8) . . ?
C230 C228 C229 110.6(10) . . ?
C230 C228 C218 112.0(7) . . ?
C229 C228 C218 111.0(7) . . ?
C232 C231 C216 114.0(8) . . ?
C232 C231 C233 113.2(9) . . ?
C216 C231 C233 110.4(8) . . ?
C235 C234 C214 114.5(7) . . ?
C235 C234 C236 110.9(8) . . ?
C214 C234 C236 109.6(7) . . ?
C302 C301 C306 119.0(7) . . ?
C302 C301 N3 120.8(6) . . ?
C306 C301 N3 120.2(6) . . ?
C301 C302 C303 121.4(7) . . ?
C302 C303 C304 117.9(7) . . ?
C302 C303 C307 119.1(7) . . ?
C304 C303 C307 123.0(7) . . ?
C305 C304 C303 121.2(7) . . ?
C304 C305 C306 119.7(7) . . ?
C304 C305 C313 120.5(6) . . ?
C306 C305 C313 119.8(7) . . ?
C305 C306 C301 120.7(7) . . ?
C312 C307 C308 122.1(8) . . ?
C312 C307 C303 120.3(9) . . ?
C308 C307 C303 117.5(8) . . ?
C307 C308 C309 118.0(8) . . ?
C307 C308 C319 123.5(8) . . ?
C309 C308 C319 118.5(9) . . ?
C310 C309 C308 119.7(9) . . ?
C311 C310 C309 120.9(9) . . ?
C311 C310 C322 119.9(10) . . ?
C309 C310 C322 119.2(10) . . ?
C310 C311 C312 121.5(10) . . ?
C307 C312 C311 118.0(10) . . ?
C307 C312 C325 123.0(9) . . ?
C311 C312 C325 119.1(9) . . ?
C318 C313 C314 120.2(7) . . ?
C318 C313 C305 118.3(7) . . ?
C314 C313 C305 121.4(7) . . ?
C315 C314 C313 118.2(7) . . ?
C315 C314 C328 120.3(8) . . ?
C313 C314 C328 121.5(7) . . ?
C316 C315 C314 124.3(8) . . ?
C315 C316 C317 116.6(7) . . ?
C315 C316 C331 120.2(8) . . ?
C317 C316 C331 123.2(8) . . ?
C316 C317 C318 122.3(7) . . ?
C313 C318 C317 118.4(7) . . ?
C313 C318 C334 122.4(7) . . ?
C317 C318 C334 119.2(7) . . ?
C320 C319 C321 109.9(11) . . ?
C320 C319 C308 113.8(9) . . ?
C321 C319 C308 112.5(8) . . ?
C323 C322 C324 109.0(16) . . ?
C323 C322 C310 116.7(9) . . ?
C324 C322 C310 112.4(10) . . ?
C327 C325 C312 112.9(13) . . ?
C327 C325 C326 108.6(12) . . ?
C312 C325 C326 112.3(14) . . ?
C330 C328 C314 116.2(9) . . ?
C330 C328 C329 109.5(9) . . ?
C314 C328 C329 109.9(8) . . ?
C332 C331 C333 113.4(8) . . ?
C332 C331 C316 114.9(8) . . ?
C333 C331 C316 110.4(8) . . ?
C335 C334 C318 112.6(7) . . ?
C335 C334 C336 111.2(8) . . ?
C318 C334 C336 111.7(7) . . ?
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 N5 1.652(5) . ?
Mo1 N1 2.001(5) . ?
Mo1 N3 2.001(5) . ?
Mo1 N2 2.007(5) . ?
Mo1 N4 2.395(5) . ?
N1 C101 1.417(8) . ?
N1 C1 1.485(8) . ?
N2 C201 1.432(8) . ?
N2 C3 1.463(8) . ?
N3 C301 1.437(9) . ?
N3 C5 1.491(8) . ?
N4 C4 1.464(8) . ?
N4 C6 1.469(9) . ?
N4 C2 1.493(8) . ?
C1 C2 1.520(9) . ?
C3 C4 1.477(9) . ?
C5 C6 1.515(9) . ?
C101 C102 1.389(9) . ?
C101 C106 1.418(9) . ?
C102 C103 1.393(9) . ?
C103 C104 1.379(9) . ?
C103 C107 1.500(9) . ?
C104 C105 1.368(9) . ?
C105 C106 1.418(9) . ?
C105 C113 1.492(10) . ?
C107 C108 1.383(10) . ?
C107 C112 1.421(9) . ?
C108 C109 1.394(10) . ?
C108 C125 1.525(10) . ?
C109 C110 1.378(11) . ?
C110 C111 1.394(11) . ?
C110 C122 1.502(12) . ?
C111 C112 1.378(9) . ?
C112 C119 1.518(10) . ?
C113 C118 1.394(10) . ?
C113 C114 1.404(10) . ?
C114 C115 1.399(11) . ?
C114 C134 1.522(11) . ?
C115 C116 1.404(12) . ?
C116 C117 1.360(12) . ?
C116 C133 1.525(12) . ?
C117 C118 1.409(11) . ?
C118 C128 1.515(11) . ?
C119 C120 1.522(10) . ?
C119 C121 1.534(10) . ?
C122 C123 1.372(18) . ?
C122 C124 1.428(15) . ?
C125 C126 1.495(12) . ?
C125 C127 1.499(11) . ?
C128 C129 1.465(11) . ?
C128 C130 1.504(11) . ?
C131 C133 1.435(14) . ?
C132 C133 1.480(15) . ?
C134 C135 1.507(13) . ?
C134 C136 1.511(11) . ?
C201 C206 1.396(9) . ?
C201 C202 1.416(10) . ?
C202 C203 1.377(9) . ?
C203 C204 1.396(10) . ?
C203 C207 1.491(10) . ?
C204 C205 1.383(9) . ?
C205 C206 1.379(9) . ?
C205 C213 1.508(10) . ?
C207 C208 1.377(10) . ?
C207 C212 1.382(10) . ?
C208 C209 1.395(10) . ?
C208 C225 1.559(11) . ?
C209 C210 1.381(10) . ?
C210 C211 1.387(10) . ?
C210 C222 1.496(10) . ?
C211 C212 1.384(10) . ?
C212 C219 1.522(11) . ?
C213 C214 1.394(10) . ?
C213 C218 1.404(10) . ?
C214 C215 1.408(10) . ?
C214 C234 1.512(10) . ?
C215 C216 1.385(11) . ?
C216 C217 1.372(10) . ?
C216 C231 1.512(11) . ?
C217 C218 1.375(10) . ?
C218 C228 1.524(10) . ?
C219 C220 1.488(13) . ?
C219 C221 1.534(13) . ?
C222 C223 1.519(11) . ?
C222 C224 1.547(12) . ?
C225 C226 1.482(14) . ?
C225 C227 1.557(13) . ?
C228 C230 1.492(12) . ?
C228 C229 1.521(13) . ?
C231 C232 1.490(13) . ?
C231 C233 1.515(13) . ?
C234 C235 1.504(12) . ?
C234 C236 1.526(12) . ?
C301 C302 1.390(9) . ?
C301 C306 1.391(9) . ?
C302 C303 1.396(10) . ?
C303 C304 1.407(10) . ?
C303 C307 1.500(11) . ?
C304 C305 1.376(10) . ?
C305 C306 1.384(9) . ?
C305 C313 1.498(10) . ?
C307 C312 1.370(12) . ?
C307 C308 1.382(12) . ?
C308 C309 1.421(11) . ?
C308 C319 1.528(12) . ?
C309 C310 1.383(12) . ?
C310 C311 1.328(13) . ?
C310 C322 1.564(13) . ?
C311 C312 1.417(13) . ?
C312 C325 1.498(15) . ?
C313 C318 1.391(10) . ?
C313 C314 1.397(10) . ?
C314 C315 1.373(11) . ?
C314 C328 1.529(11) . ?
C315 C316 1.364(11) . ?
C316 C317 1.387(11) . ?
C316 C331 1.544(12) . ?
C317 C318 1.401(10) . ?
C318 C334 1.513(10) . ?
C319 C320 1.481(13) . ?
C319 C321 1.507(14) . ?
C322 C323 1.400(14) . ?
C322 C324 1.420(19) . ?
C325 C327 1.49(2) . ?
C325 C326 1.526(19) . ?
C328 C330 1.478(13) . ?
C328 C329 1.571(14) . ?
C331 C332 1.479(13) . ?
C331 C333 1.516(13) . ?
C334 C335 1.497(11) . ?
C334 C336 1.521(11) . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Mo1 N1 C101 -3.5(6) . . . . ?
N3 Mo1 N1 C101 106.4(5) . . . . ?
N2 Mo1 N1 C101 -112.7(5) . . . . ?
N4 Mo1 N1 C101 176.0(6) . . . . ?
N5 Mo1 N1 C1 -170.7(4) . . . . ?
N3 Mo1 N1 C1 -60.8(5) . . . . ?
N2 Mo1 N1 C1 80.1(5) . . . . ?
N4 Mo1 N1 C1 8.8(4) . . . . ?
N5 Mo1 N2 C201 -6.3(6) . . . . ?
N1 Mo1 N2 C201 103.4(5) . . . . ?
N3 Mo1 N2 C201 -116.1(5) . . . . ?
N4 Mo1 N2 C201 174.6(6) . . . . ?
N5 Mo1 N2 C3 -173.7(5) . . . . ?
N1 Mo1 N2 C3 -64.0(5) . . . . ?
N3 Mo1 N2 C3 76.4(5) . . . . ?
N4 Mo1 N2 C3 7.2(4) . . . . ?
N5 Mo1 N3 C301 -2.6(6) . . . . ?
N1 Mo1 N3 C301 -112.9(5) . . . . ?
N2 Mo1 N3 C301 107.2(5) . . . . ?
N4 Mo1 N3 C301 176.9(6) . . . . ?
N5 Mo1 N3 C5 -171.3(5) . . . . ?
N1 Mo1 N3 C5 78.4(5) . . . . ?
N2 Mo1 N3 C5 -61.5(5) . . . . ?
N4 Mo1 N3 C5 8.3(4) . . . . ?
N5 Mo1 N4 C4 -75(14) . . . . ?
N1 Mo1 N4 C4 135.1(4) . . . . ?
N3 Mo1 N4 C4 -104.7(4) . . . . ?
N2 Mo1 N4 C4 16.8(4) . . . . ?
N5 Mo1 N4 C6 47(14) . . . . ?
N1 Mo1 N4 C6 -102.6(4) . . . . ?
N3 Mo1 N4 C6 17.6(4) . . . . ?
N2 Mo1 N4 C6 139.1(4) . . . . ?
N5 Mo1 N4 C2 168(50) . . . . ?
N1 Mo1 N4 C2 18.0(4) . . . . ?
N3 Mo1 N4 C2 138.2(4) . . . . ?
N2 Mo1 N4 C2 -100.4(4) . . . . ?
C101 N1 C1 C2 156.1(5) . . . . ?
Mo1 N1 C1 C2 -34.7(7) . . . . ?
C4 N4 C2 C1 -151.8(6) . . . . ?
C6 N4 C2 C1 75.1(7) . . . . ?
Mo1 N4 C2 C1 -40.3(6) . . . . ?
N1 C1 C2 N4 50.5(7) . . . . ?
C201 N2 C3 C4 159.1(6) . . . . ?
Mo1 N2 C3 C4 -31.6(7) . . . . ?
C6 N4 C4 C3 -153.4(6) . . . . ?
C2 N4 C4 C3 74.3(7) . . . . ?
Mo1 N4 C4 C3 -37.2(6) . . . . ?
N2 C3 C4 N4 47.5(8) . . . . ?
C301 N3 C5 C6 156.3(6) . . . . ?
Mo1 N3 C5 C6 -33.3(7) . . . . ?
C4 N4 C6 C5 76.5(7) . . . . ?
C2 N4 C6 C5 -152.2(5) . . . . ?
Mo1 N4 C6 C5 -38.2(6) . . . . ?
N3 C5 C6 N4 47.7(8) . . . . ?
C1 N1 C101 C102 -157.4(6) . . . . ?
Mo1 N1 C101 C102 34.8(9) . . . . ?
C1 N1 C101 C106 21.0(8) . . . . ?
Mo1 N1 C101 C106 -146.8(5) . . . . ?
N1 C101 C102 C103 178.3(6) . . . . ?
C106 C101 C102 C103 0.0(10) . . . . ?
C101 C102 C103 C104 -1.1(10) . . . . ?
C101 C102 C103 C107 178.6(6) . . . . ?
C102 C103 C104 C105 2.0(10) . . . . ?
C107 C103 C104 C105 -177.8(6) . . . . ?
C103 C104 C105 C106 -1.6(11) . . . . ?
C103 C104 C105 C113 179.6(7) . . . . ?
C104 C105 C106 C101 0.3(10) . . . . ?
C113 C105 C106 C101 179.1(6) . . . . ?
C102 C101 C106 C105 0.4(10) . . . . ?
N1 C101 C106 C105 -177.9(6) . . . . ?
C104 C103 C107 C108 -90.5(8) . . . . ?
C102 C103 C107 C108 89.7(9) . . . . ?
C104 C103 C107 C112 83.8(8) . . . . ?
C102 C103 C107 C112 -96.0(8) . . . . ?
C112 C107 C108 C109 -2.7(10) . . . . ?
C103 C107 C108 C109 171.5(6) . . . . ?
C112 C107 C108 C125 175.7(6) . . . . ?
C103 C107 C108 C125 -10.0(10) . . . . ?
C107 C108 C109 C110 1.8(12) . . . . ?
C125 C108 C109 C110 -176.6(7) . . . . ?
C108 C109 C110 C111 -0.5(12) . . . . ?
C108 C109 C110 C122 -177.2(8) . . . . ?
C109 C110 C111 C112 0.2(11) . . . . ?
C122 C110 C111 C112 176.9(8) . . . . ?
C110 C111 C112 C107 -1.1(10) . . . . ?
C110 C111 C112 C119 179.1(7) . . . . ?
C108 C107 C112 C111 2.4(10) . . . . ?
C103 C107 C112 C111 -172.0(6) . . . . ?
C108 C107 C112 C119 -177.8(6) . . . . ?
C103 C107 C112 C119 7.9(9) . . . . ?
C104 C105 C113 C118 86.9(9) . . . . ?
C106 C105 C113 C118 -91.9(8) . . . . ?
C104 C105 C113 C114 -86.1(9) . . . . ?
C106 C105 C113 C114 95.1(8) . . . . ?
C118 C113 C114 C115 2.8(11) . . . . ?
C105 C113 C114 C115 175.6(7) . . . . ?
C118 C113 C114 C134 -178.8(7) . . . . ?
C105 C113 C114 C134 -6.0(11) . . . . ?
C113 C114 C115 C116 -0.9(12) . . . . ?
C134 C114 C115 C116 -179.3(7) . . . . ?
C114 C115 C116 C117 -0.2(13) . . . . ?
C114 C115 C116 C133 178.0(8) . . . . ?
C115 C116 C117 C118 -0.6(13) . . . . ?
C133 C116 C117 C118 -178.7(8) . . . . ?
C114 C113 C118 C117 -3.6(10) . . . . ?
C105 C113 C118 C117 -176.3(6) . . . . ?
C114 C113 C118 C128 179.2(7) . . . . ?
C105 C113 C118 C128 6.4(10) . . . . ?
C116 C117 C118 C113 2.5(12) . . . . ?
C116 C117 C118 C128 179.8(8) . . . . ?
C111 C112 C119 C120 -90.2(8) . . . . ?
C107 C112 C119 C120 89.9(8) . . . . ?
C111 C112 C119 C121 33.6(9) . . . . ?
C107 C112 C119 C121 -146.2(6) . . . . ?
C109 C110 C122 C123 -71.7(19) . . . . ?
C111 C110 C122 C123 111.7(17) . . . . ?
C109 C110 C122 C124 91.8(13) . . . . ?
C111 C110 C122 C124 -84.8(15) . . . . ?
C107 C108 C125 C126 131.5(9) . . . . ?
C109 C108 C125 C126 -50.1(11) . . . . ?
C107 C108 C125 C127 -100.8(9) . . . . ?
C109 C108 C125 C127 77.6(10) . . . . ?
C113 C118 C128 C129 93.2(9) . . . . ?
C117 C118 C128 C129 -84.0(10) . . . . ?
C113 C118 C128 C130 -137.0(8) . . . . ?
C117 C118 C128 C130 45.8(10) . . . . ?
C117 C116 C133 C131 84.4(14) . . . . ?
C115 C116 C133 C131 -93.7(13) . . . . ?
C117 C116 C133 C132 -50.0(14) . . . . ?
C115 C116 C133 C132 131.9(11) . . . . ?
C115 C114 C134 C135 54.8(11) . . . . ?
C113 C114 C134 C135 -123.5(9) . . . . ?
C115 C114 C134 C136 -72.2(10) . . . . ?
C113 C114 C134 C136 109.4(9) . . . . ?
C3 N2 C201 C206 -158.3(6) . . . . ?
Mo1 N2 C201 C206 34.0(9) . . . . ?
C3 N2 C201 C202 21.0(9) . . . . ?
Mo1 N2 C201 C202 -146.7(5) . . . . ?
C206 C201 C202 C203 0.6(10) . . . . ?
N2 C201 C202 C203 -178.8(6) . . . . ?
C201 C202 C203 C204 -1.2(11) . . . . ?
C201 C202 C203 C207 -179.1(7) . . . . ?
C202 C203 C204 C205 1.0(11) . . . . ?
C207 C203 C204 C205 178.9(7) . . . . ?
C203 C204 C205 C206 -0.1(11) . . . . ?
C203 C204 C205 C213 -179.7(7) . . . . ?
C204 C205 C206 C201 -0.6(10) . . . . ?
C213 C205 C206 C201 179.0(7) . . . . ?
C202 C201 C206 C205 0.4(10) . . . . ?
N2 C201 C206 C205 179.7(6) . . . . ?
C202 C203 C207 C208 87.3(9) . . . . ?
C204 C203 C207 C208 -90.5(10) . . . . ?
C202 C203 C207 C212 -91.5(9) . . . . ?
C204 C203 C207 C212 90.6(9) . . . . ?
C212 C207 C208 C209 -3.7(12) . . . . ?
C203 C207 C208 C209 177.5(7) . . . . ?
C212 C207 C208 C225 179.8(8) . . . . ?
C203 C207 C208 C225 0.9(12) . . . . ?
C207 C208 C209 C210 2.0(13) . . . . ?
C225 C208 C209 C210 178.7(8) . . . . ?
C208 C209 C210 C211 0.3(12) . . . . ?
C208 C209 C210 C222 -179.8(7) . . . . ?
C209 C210 C211 C212 -0.8(11) . . . . ?
C222 C210 C211 C212 179.3(7) . . . . ?
C208 C207 C212 C211 3.1(11) . . . . ?
C203 C207 C212 C211 -178.1(7) . . . . ?
C208 C207 C212 C219 179.4(8) . . . . ?
C203 C207 C212 C219 -1.7(12) . . . . ?
C210 C211 C212 C207 -0.9(12) . . . . ?
C210 C211 C212 C219 -177.3(8) . . . . ?
C206 C205 C213 C214 -99.1(8) . . . . ?
C204 C205 C213 C214 80.4(9) . . . . ?
C206 C205 C213 C218 85.2(8) . . . . ?
C204 C205 C213 C218 -95.3(8) . . . . ?
C218 C213 C214 C215 -1.0(10) . . . . ?
C205 C213 C214 C215 -176.7(6) . . . . ?
C218 C213 C214 C234 -178.7(6) . . . . ?
C205 C213 C214 C234 5.5(10) . . . . ?
C213 C214 C215 C216 1.3(11) . . . . ?
C234 C214 C215 C216 179.1(7) . . . . ?
C214 C215 C216 C217 -0.8(11) . . . . ?
C214 C215 C216 C231 177.8(8) . . . . ?
C215 C216 C217 C218 -0.1(11) . . . . ?
C231 C216 C217 C218 -178.7(7) . . . . ?
C216 C217 C218 C213 0.4(11) . . . . ?
C216 C217 C218 C228 -178.3(7) . . . . ?
C214 C213 C218 C217 0.1(10) . . . . ?
C205 C213 C218 C217 175.9(6) . . . . ?
C214 C213 C218 C228 178.8(6) . . . . ?
C205 C213 C218 C228 -5.4(10) . . . . ?
C207 C212 C219 C220 138.0(9) . . . . ?
C211 C212 C219 C220 -45.7(12) . . . . ?
C207 C212 C219 C221 -95.0(10) . . . . ?
C211 C212 C219 C221 81.3(10) . . . . ?
C209 C210 C222 C223 73.4(10) . . . . ?
C211 C210 C222 C223 -106.7(9) . . . . ?
C209 C210 C222 C224 -50.5(11) . . . . ?
C211 C210 C222 C224 129.4(9) . . . . ?
C207 C208 C225 C226 99.2(10) . . . . ?
C209 C208 C225 C226 -77.4(11) . . . . ?
C207 C208 C225 C227 -135.1(9) . . . . ?
C209 C208 C225 C227 48.3(12) . . . . ?
C217 C218 C228 C230 64.5(10) . . . . ?
C213 C218 C228 C230 -114.2(9) . . . . ?
C217 C218 C228 C229 -59.7(10) . . . . ?
C213 C218 C228 C229 121.6(9) . . . . ?
C217 C216 C231 C232 123.1(10) . . . . ?
C215 C216 C231 C232 -55.4(12) . . . . ?
C217 C216 C231 C233 -108.2(10) . . . . ?
C215 C216 C231 C233 73.3(11) . . . . ?
C213 C214 C234 C235 -138.5(8) . . . . ?
C215 C214 C234 C235 43.7(10) . . . . ?
C213 C214 C234 C236 96.1(9) . . . . ?
C215 C214 C234 C236 -81.6(9) . . . . ?
C5 N3 C301 C302 21.8(9) . . . . ?
Mo1 N3 C301 C302 -147.3(5) . . . . ?
C5 N3 C301 C306 -155.6(6) . . . . ?
Mo1 N3 C301 C306 35.2(9) . . . . ?
C306 C301 C302 C303 -3.1(11) . . . . ?
N3 C301 C302 C303 179.4(6) . . . . ?
C301 C302 C303 C304 2.2(11) . . . . ?
C301 C302 C303 C307 -178.6(7) . . . . ?
C302 C303 C304 C305 -1.9(11) . . . . ?
C307 C303 C304 C305 179.0(8) . . . . ?
C303 C304 C305 C306 2.5(11) . . . . ?
C303 C304 C305 C313 -176.3(7) . . . . ?
C304 C305 C306 C301 -3.3(11) . . . . ?
C313 C305 C306 C301 175.5(6) . . . . ?
C302 C301 C306 C305 3.6(10) . . . . ?
N3 C301 C306 C305 -178.9(6) . . . . ?
C302 C303 C307 C312 -93.5(10) . . . . ?
C304 C303 C307 C312 85.5(11) . . . . ?
C302 C303 C307 C308 83.4(10) . . . . ?
C304 C303 C307 C308 -97.6(10) . . . . ?
C312 C307 C308 C309 0.3(13) . . . . ?
C303 C307 C308 C309 -176.5(7) . . . . ?
C312 C307 C308 C319 179.5(8) . . . . ?
C303 C307 C308 C319 2.7(12) . . . . ?
C307 C308 C309 C310 -0.4(12) . . . . ?
C319 C308 C309 C310 -179.6(8) . . . . ?
C308 C309 C310 C311 0.5(14) . . . . ?
C308 C309 C310 C322 178.3(8) . . . . ?
C309 C310 C311 C312 -0.6(16) . . . . ?
C322 C310 C311 C312 -178.4(9) . . . . ?
C308 C307 C312 C311 -0.4(14) . . . . ?
C303 C307 C312 C311 176.4(8) . . . . ?
C308 C307 C312 C325 178.6(12) . . . . ?
C303 C307 C312 C325 -4.7(16) . . . . ?
C310 C311 C312 C307 0.5(16) . . . . ?
C310 C311 C312 C325 -178.5(12) . . . . ?
C304 C305 C313 C318 89.1(9) . . . . ?
C306 C305 C313 C318 -89.7(9) . . . . ?
C304 C305 C313 C314 -93.4(9) . . . . ?
C306 C305 C313 C314 87.8(9) . . . . ?
C318 C313 C314 C315 -0.4(11) . . . . ?
C305 C313 C314 C315 -177.9(7) . . . . ?
C318 C313 C314 C328 178.4(7) . . . . ?
C305 C313 C314 C328 0.9(11) . . . . ?
C313 C314 C315 C316 1.3(12) . . . . ?
C328 C314 C315 C316 -177.6(8) . . . . ?
C314 C315 C316 C317 -1.9(13) . . . . ?
C314 C315 C316 C331 176.7(8) . . . . ?
C315 C316 C317 C318 1.6(12) . . . . ?
C331 C316 C317 C318 -176.9(8) . . . . ?
C314 C313 C318 C317 0.2(10) . . . . ?
C305 C313 C318 C317 177.8(6) . . . . ?
C314 C313 C318 C334 -178.6(7) . . . . ?
C305 C313 C318 C334 -1.1(10) . . . . ?
C316 C317 C318 C313 -0.8(11) . . . . ?
C316 C317 C318 C334 178.1(7) . . . . ?
C307 C308 C319 C320 117.8(11) . . . . ?
C309 C308 C319 C320 -63.0(12) . . . . ?
C307 C308 C319 C321 -116.4(11) . . . . ?
C309 C308 C319 C321 62.8(12) . . . . ?
C311 C310 C322 C323 -125.1(14) . . . . ?
C309 C310 C322 C323 57.1(15) . . . . ?
C311 C310 C322 C324 108.0(19) . . . . ?
C309 C310 C322 C324 -69.8(19) . . . . ?
C307 C312 C325 C327 -108.2(13) . . . . ?
C311 C312 C325 C327 70.7(16) . . . . ?
C307 C312 C325 C326 128.6(12) . . . . ?
C311 C312 C325 C326 -52.5(17) . . . . ?
C315 C314 C328 C330 46.6(12) . . . . ?
C313 C314 C328 C330 -132.2(10) . . . . ?
C315 C314 C328 C329 -78.3(11) . . . . ?
C313 C314 C328 C329 102.9(9) . . . . ?
C315 C316 C331 C332 -157.9(8) . . . . ?
C317 C316 C331 C332 20.6(12) . . . . ?
C315 C316 C331 C333 72.3(11) . . . . ?
C317 C316 C331 C333 -109.2(10) . . . . ?
C313 C318 C334 C335 -116.7(9) . . . . ?
C317 C318 C334 C335 64.4(10) . . . . ?
C313 C318 C334 C336 117.3(8) . . . . ?
C317 C318 C334 C336 -61.5(9) . . . . ?
