#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:30:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179183 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/30/4313022.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_4313022
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 H159 Mo N6'
_chemical_formula_weight         1709.41
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.377(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.485(6)
_cell_length_b                   20.426(4)
_cell_length_c                   39.081(7)
_cell_measurement_temperature    183(2)
_cell_volume                     26373(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      183(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1385
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37694
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7416
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.00052(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1127
_refine_ls_number_reflns         12263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1142P)²+3.7173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1900
_reflns_number_gt                8794
_reflns_number_total             12263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020505l_3.cif
_cod_data_source_block           MoN2
_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        26372(8)
_cod_database_code               4313022
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.273314(15) 0.53796(2) 0.833724(11) 0.0365(2) Uani 1 1 d . . .
N1 N 0.23357(14) 0.5646(2) 0.86357(11) 0.0440(12) Uani 1 1 d . . .
N2 N 0.25259(13) 0.5144(2) 0.78502(10) 0.0366(11) Uani 1 1 d . . .
N3 N 0.32800(13) 0.5767(2) 0.84298(11) 0.0405(12) Uani 1 1 d . . .
N4 N 0.25886(14) 0.6363(2) 0.81319(10) 0.0411(12) Uani 1 1 d . . .
N5 N 0.28624(17) 0.4498(3) 0.85233(14) 0.0616(17) Uani 1 1 d . . .
N6 N 0.2933(2) 0.4025(4) 0.86276(17) 0.0892(19) Uani 1 1 d . . .
C1 C 0.2102(2) 0.6240(3) 0.85259(15) 0.0561(17) Uani 1 1 d . . .
H1A H 0.2001 0.6440 0.8726 0.067 Uiso 1 1 calc R . .
H1B H 0.1866 0.6130 0.8348 0.067 Uiso 1 1 calc R . .
C2 C 0.23768(19) 0.6712(3) 0.83793(14) 0.0516(17) Uani 1 1 d . . .
H2A H 0.2216 0.7077 0.8260 0.062 Uiso 1 1 calc R . .
H2B H 0.2576 0.6898 0.8569 0.062 Uiso 1 1 calc R . .
C3 C 0.24623(19) 0.5704(3) 0.75998(13) 0.0474(16) Uani 1 1 d . . .
H3A H 0.2256 0.5589 0.7398 0.057 Uiso 1 1 calc R . .
H3B H 0.2718 0.5810 0.7516 0.057 Uiso 1 1 calc R . .
C4 C 0.23232(18) 0.6281(3) 0.77881(14) 0.0499(16) Uani 1 1 d . . .
H4A H 0.2333 0.6682 0.7648 0.060 Uiso 1 1 calc R . .
H4B H 0.2040 0.6213 0.7822 0.060 Uiso 1 1 calc R . .
C5 C 0.33012(18) 0.6478(3) 0.83880(15) 0.0495(16) Uani 1 1 d . . .
H5A H 0.3571 0.6603 0.8337 0.059 Uiso 1 1 calc R . .
H5B H 0.3260 0.6699 0.8605 0.059 Uiso 1 1 calc R . .
C6 C 0.29759(18) 0.6692(3) 0.80928(15) 0.0501(16) Uani 1 1 d . . .
H6A H 0.2942 0.7173 0.8098 0.060 Uiso 1 1 calc R . .
H6B H 0.3055 0.6570 0.7868 0.060 Uiso 1 1 calc R . .
C7 C 0.21739(19) 0.5250(3) 0.88878(14) 0.0436(15) Uani 1 1 d . . .
C8 C 0.24163(17) 0.5044(3) 0.91830(14) 0.0412(15) Uani 1 1 d . . .
H8 H 0.2696 0.5153 0.9221 0.049 Uiso 1 1 calc R . .
C9 C 0.22577(18) 0.4677(3) 0.94282(13) 0.0418(15) Uani 1 1 d . . .
C10 C 0.18572(18) 0.4510(3) 0.93693(14) 0.0438(15) Uani 1 1 d . . .
H10 H 0.1752 0.4250 0.9535 0.053 Uiso 1 1 calc R . .
C11 C 0.16008(18) 0.4712(3) 0.90721(15) 0.0459(15) Uani 1 1 d . . .
C12 C 0.1766(2) 0.5082(3) 0.88285(15) 0.0492(16) Uani 1 1 d . . .
H12 H 0.1598 0.5219 0.8621 0.059 Uiso 1 1 calc R . .
C13 C 0.25160(17) 0.4462(3) 0.97683(14) 0.0452(15) Uani 1 1 d . . .
C14 C 0.27186(17) 0.3864(3) 0.97858(14) 0.0462(16) Uani 1 1 d . . .
C15 C 0.29341(18) 0.3663(3) 1.01030(16) 0.0499(16) Uani 1 1 d . . .
H15 H 0.3072 0.3255 1.0115 0.060 Uiso 1 1 calc R . .
C16 C 0.29562(18) 0.4027(3) 1.03975(15) 0.0526(16) Uani 1 1 d . . .
C17 C 0.27600(19) 0.4619(4) 1.03752(15) 0.0587(18) Uani 1 1 d . . .
H17 H 0.2773 0.4879 1.0578 0.070 Uiso 1 1 calc R . .
C18 C 0.25400(19) 0.4853(3) 1.00626(15) 0.0546(17) Uani 1 1 d . . .
C19 C 0.27050(19) 0.3426(3) 0.94652(14) 0.0494(16) Uani 1 1 d . . .
H19 H 0.2574 0.3680 0.9259 0.059 Uiso 1 1 calc R . .
C20 C 0.2451(3) 0.2827(4) 0.94956(18) 0.099(3) Uani 1 1 d . . .
H20A H 0.2576 0.2565 0.9695 0.149 Uiso 1 1 calc R . .
H20B H 0.2433 0.2566 0.9283 0.149 Uiso 1 1 calc R . .
H20C H 0.2179 0.2961 0.9529 0.149 Uiso 1 1 calc R . .
C21 C 0.3127(2) 0.3253(4) 0.94100(18) 0.089(2) Uani 1 1 d . . .
H21A H 0.3282 0.3655 0.9395 0.134 Uiso 1 1 calc R . .
H21B H 0.3113 0.3003 0.9194 0.134 Uiso 1 1 calc R . .
H21C H 0.3259 0.2988 0.9605 0.134 Uiso 1 1 calc R . .
C22 C 0.3199(2) 0.3780(3) 1.07357(15) 0.0613(18) Uani 1 1 d . . .
H22 H 0.3175 0.3293 1.0727 0.074 Uiso 1 1 calc R . .
C23 C 0.3648(2) 0.3926(4) 1.07477(18) 0.086(2) Uani 1 1 d . . .
H23A H 0.3737 0.3749 1.0540 0.129 Uiso 1 1 calc R . .
H23B H 0.3804 0.3723 1.0954 0.129 Uiso 1 1 calc R . .
H23C H 0.3691 0.4401 1.0757 0.129 Uiso 1 1 calc R . .
C24 C 0.3047(2) 0.3985(4) 1.10513(18) 0.093(3) Uani 1 1 d . . .
H24A H 0.3067 0.4462 1.1075 0.140 Uiso 1 1 calc R . .
H24B H 0.3208 0.3778 1.1254 0.140 Uiso 1 1 calc R . .
H24C H 0.2763 0.3852 1.1035 0.140 Uiso 1 1 calc R . .
C25 C 0.2319(2) 0.5506(4) 1.00534(17) 0.075(2) Uani 1 1 d . . .
H25 H 0.2245 0.5633 0.9804 0.090 Uiso 1 1 calc R . .
C26 C 0.2577(3) 0.6051(4) 1.02336(18) 0.090(2) Uani 1 1 d . . .
H26A H 0.2597 0.6003 1.0485 0.134 Uiso 1 1 calc R . .
H26B H 0.2453 0.6474 1.0161 0.134 Uiso 1 1 calc R . .
H26C H 0.2848 0.6029 1.0171 0.134 Uiso 1 1 calc R . .
C27 C 0.1922(3) 0.5432(5) 1.0197(2) 0.113(3) Uani 1 1 d . . .
H27A H 0.1766 0.5067 1.0080 0.170 Uiso 1 1 calc R . .
H27B H 0.1765 0.5837 1.0156 0.170 Uiso 1 1 calc R . .
H27C H 0.1982 0.5345 1.0447 0.170 Uiso 1 1 calc R . .
C28 C 0.1160(2) 0.4541(3) 0.90075(16) 0.0601(18) Uani 1 1 d . . .
C29 C 0.1023(2) 0.3965(3) 0.88236(16) 0.0591(18) Uani 1 1 d . . .
C30 C 0.0618(3) 0.3859(4) 0.8762(2) 0.099(3) Uani 1 1 d . . .
H30 H 0.0521 0.3484 0.8630 0.119 Uiso 1 1 calc R . .
C31 C 0.0343(2) 0.4256(6) 0.8878(3) 0.127(4) Uani 1 1 d . . .
C32 C 0.0485(3) 0.4821(4) 0.9055(3) 0.103(3) Uani 1 1 d . . .
H32 H 0.0296 0.5116 0.9127 0.123 Uiso 1 1 calc R . .
C33 C 0.0892(2) 0.4967(3) 0.91307(18) 0.0657(19) Uani 1 1 d . . .
C34 C 0.1310(2) 0.3497(3) 0.86883(18) 0.068(2) Uani 1 1 d . . .
H34 H 0.1592 0.3625 0.8792 0.082 Uiso 1 1 calc R . .
C35 C 0.1272(3) 0.3563(4) 0.8297(2) 0.107(3) Uani 1 1 d . . .
H35A H 0.1459 0.3258 0.8211 0.161 Uiso 1 1 calc R . .
H35B H 0.1340 0.4012 0.8238 0.161 Uiso 1 1 calc R . .
H35C H 0.0994 0.3463 0.8188 0.161 Uiso 1 1 calc R . .
C36 C 0.1248(3) 0.2788(4) 0.8789(2) 0.114(3) Uani 1 1 d . . .
H36A H 0.1323 0.2739 0.9041 0.171 Uiso 1 1 calc R . .
H36B H 0.1417 0.2501 0.8672 0.171 Uiso 1 1 calc R . .
H36C H 0.0963 0.2668 0.8720 0.171 Uiso 1 1 calc R . .
C37 C 0.1028(2) 0.5581(4) 0.9324(2) 0.080(2) Uani 1 1 d . . .
H37 H 0.1328 0.5554 0.9393 0.096 Uiso 1 1 calc R . .
C38 C 0.0850(3) 0.5667(5) 0.9647(3) 0.119(3) Uani 1 1 d . . .
H38A H 0.0559 0.5750 0.9586 0.179 Uiso 1 1 calc R . .
H38B H 0.0981 0.6039 0.9779 0.179 Uiso 1 1 calc R . .
H38C H 0.0895 0.5269 0.9787 0.179 Uiso 1 1 calc R . .
C39 C 0.0938(3) 0.6174(4) 0.9093(3) 0.133(4) Uani 1 1 d . . .
H39A H 0.1059 0.6116 0.8883 0.200 Uiso 1 1 calc R . .
H39B H 0.1052 0.6565 0.9217 0.200 Uiso 1 1 calc R . .
H39C H 0.0644 0.6225 0.9029 0.200 Uiso 1 1 calc R . .
C40 C -0.0139(4) 0.4103(9) 0.8755(5) 0.210(9) Uani 1 1 d . . .
H40 H -0.0165 0.3656 0.8648 0.252 Uiso 1 1 calc R . .
C41 C -0.0299(6) 0.4625(11) 0.8460(9) 0.43(3) Uani 1 1 d . . .
H41A H -0.0177 0.4536 0.8254 0.644 Uiso 1 1 calc R . .
H41B H -0.0225 0.5067 0.8545 0.644 Uiso 1 1 calc R . .
H41C H -0.0594 0.4593 0.8400 0.644 Uiso 1 1 calc R . .
C42 C -0.0315(4) 0.4086(8) 0.9064(7) 0.315(15) Uani 1 1 d . . .
H42A H -0.0176 0.3755 0.9222 0.473 Uiso 1 1 calc R . .
H42B H -0.0602 0.3975 0.9006 0.473 Uiso 1 1 calc R . .
H42C H -0.0286 0.4516 0.9177 0.473 Uiso 1 1 calc R . .
C43 C 0.25329(17) 0.4531(3) 0.76803(13) 0.0381(14) Uani 1 1 d . . .
C44 C 0.22811(17) 0.4025(3) 0.77635(13) 0.0427(15) Uani 1 1 d . . .
H44 H 0.2113 0.4098 0.7934 0.051 Uiso 1 1 calc R . .
C45 C 0.22737(17) 0.3421(3) 0.75999(13) 0.0402(15) Uani 1 1 d . . .
C46 C 0.25204(17) 0.3331(3) 0.73494(13) 0.0380(14) Uani 1 1 d . . .
H46 H 0.2525 0.2916 0.7240 0.046 Uiso 1 1 calc R . .
C47 C 0.27574(16) 0.3826(3) 0.72568(12) 0.0363(14) Uani 1 1 d . . .
C48 C 0.27625(17) 0.4425(3) 0.74238(13) 0.0405(15) Uani 1 1 d . . .
H48 H 0.2927 0.4768 0.7360 0.049 Uiso 1 1 calc R . .
C49 C 0.19810(17) 0.2882(2) 0.76500(13) 0.0372(14) Uani 1 1 d . . .
C50 C 0.20907(17) 0.2396(3) 0.78977(14) 0.0439(15) Uani 1 1 d . . .
C51 C 0.18207(19) 0.1879(3) 0.79091(14) 0.0473(16) Uani 1 1 d . . .
H51 H 0.1895 0.1539 0.8073 0.057 Uiso 1 1 calc R . .
C52 C 0.14548(19) 0.1836(3) 0.76969(16) 0.0485(16) Uani 1 1 d . . .
C53 C 0.13539(19) 0.2336(3) 0.74638(16) 0.0537(17) Uani 1 1 d . . .
H53 H 0.1101 0.2315 0.7314 0.064 Uiso 1 1 calc R . .
C54 C 0.16028(18) 0.2866(3) 0.74366(14) 0.0448(15) Uani 1 1 d . . .
C55 C 0.24804(17) 0.2430(3) 0.81610(13) 0.0418(15) Uani 1 1 d . . .
H55 H 0.2657 0.2772 0.8080 0.050 Uiso 1 1 calc R . .
C56 C 0.2386(2) 0.2645(4) 0.85089(15) 0.073(2) Uani 1 1 d . . .
H56A H 0.2214 0.2316 0.8596 0.110 Uiso 1 1 calc R . .
H56B H 0.2243 0.3066 0.8483 0.110 Uiso 1 1 calc R . .
H56C H 0.2639 0.2693 0.8673 0.110 Uiso 1 1 calc R . .
C57 C 0.2716(2) 0.1792(3) 0.81969(17) 0.070(2) Uani 1 1 d . . .
H57A H 0.2973 0.1856 0.8354 0.105 Uiso 1 1 calc R . .
H57B H 0.2771 0.1655 0.7969 0.105 Uiso 1 1 calc R . .
H57C H 0.2557 0.1454 0.8291 0.105 Uiso 1 1 calc R . .
C58 C 0.1179(2) 0.1247(3) 0.76974(17) 0.0647(19) Uani 1 1 d . . .
H58 H 0.0900 0.1424 0.7621 0.078 Uiso 1 1 calc R . .
C59 C 0.1235(3) 0.0766(5) 0.7431(4) 0.173(6) Uani 1 1 d . . .
H59A H 0.1458 0.0471 0.7521 0.260 Uiso 1 1 calc R . .
H59B H 0.1299 0.0994 0.7226 0.260 Uiso 1 1 calc R . .
H59C H 0.0986 0.0512 0.7367 0.260 Uiso 1 1 calc R . .
C60 C 0.1171(5) 0.0983(8) 0.8041(3) 0.266(11) Uani 1 1 d . . .
H60A H 0.0927 0.0717 0.8037 0.398 Uiso 1 1 calc R . .
H60B H 0.1170 0.1344 0.8206 0.398 Uiso 1 1 calc R . .
H60C H 0.1412 0.0711 0.8111 0.398 Uiso 1 1 calc R . .
C61 C 0.14664(19) 0.3410(3) 0.71792(16) 0.0575(18) Uani 1 1 d . . .
H61 H 0.1709 0.3685 0.7160 0.069 Uiso 1 1 calc R . .
C62 C 0.1294(3) 0.3173(3) 0.68190(16) 0.090(3) Uani 1 1 d . . .
H62A H 0.1494 0.2899 0.6730 0.136 Uiso 1 1 calc R . .
H62B H 0.1227 0.3550 0.6665 0.136 Uiso 1 1 calc R . .
H62C H 0.1049 0.2916 0.6828 0.136 Uiso 1 1 calc R . .
C63 C 0.1161(3) 0.3841(5) 0.7314(2) 0.139(4) Uani 1 1 d . . .
H63A H 0.0915 0.3589 0.7325 0.209 Uiso 1 1 calc R . .
H63B H 0.1097 0.4215 0.7158 0.209 Uiso 1 1 calc R . .
H63C H 0.1275 0.3998 0.7546 0.209 Uiso 1 1 calc R . .
C64 C 0.2994(2) 0.3730(3) 0.69636(14) 0.0503(16) Uani 1 1 d . . .
C65 C 0.2802(2) 0.3849(3) 0.66223(15) 0.0563(17) Uani 1 1 d . . .
C66 C 0.3034(2) 0.3751(3) 0.63576(16) 0.070(2) Uani 1 1 d . . .
H66 H 0.2906 0.3822 0.6125 0.084 Uiso 1 1 calc R . .
C67 C 0.3428(3) 0.3563(4) 0.64114(18) 0.080(2) Uani 1 1 d . . .
C68 C 0.3604(2) 0.3446(4) 0.67479(18) 0.077(2) Uani 1 1 d . . .
H68 H 0.3877 0.3303 0.6793 0.092 Uiso 1 1 calc R . .
C69 C 0.3397(2) 0.3528(3) 0.70275(16) 0.0614(18) Uani 1 1 d . . .
C70 C 0.2379(2) 0.4080(3) 0.65437(15) 0.067(2) Uani 1 1 d . . .
H70 H 0.2257 0.4026 0.6759 0.080 Uiso 1 1 calc R . .
C71 C 0.2364(3) 0.4800(4) 0.6454(3) 0.119(3) Uani 1 1 d . . .
H71A H 0.2534 0.5045 0.6639 0.179 Uiso 1 1 calc R . .
H71B H 0.2084 0.4956 0.6431 0.179 Uiso 1 1 calc R . .
H71C H 0.2464 0.4867 0.6235 0.179 Uiso 1 1 calc R . .
C72 C 0.2119(3) 0.3693(5) 0.6258(2) 0.111(3) Uani 1 1 d . . .
H72A H 0.2200 0.3796 0.6035 0.166 Uiso 1 1 calc R . .
H72B H 0.1834 0.3810 0.6251 0.166 Uiso 1 1 calc R . .
H72C H 0.2155 0.3223 0.6305 0.166 Uiso 1 1 calc R . .
C73 C 0.3665(3) 0.3490(6) 0.6113(2) 0.114(3) Uani 1 1 d . . .
H73 H 0.3950 0.3373 0.6215 0.137 Uiso 1 1 calc R . .
C74 C 0.3494(4) 0.2932(6) 0.5886(3) 0.174(6) Uani 1 1 d . . .
H74A H 0.3549 0.2519 0.6013 0.261 Uiso 1 1 calc R . .
H74B H 0.3621 0.2922 0.5677 0.261 Uiso 1 1 calc R . .
H74C H 0.3202 0.2989 0.5820 0.261 Uiso 1 1 calc R . .
C75 C 0.3681(3) 0.4107(5) 0.5913(2) 0.127(4) Uani 1 1 d . . .
H75A H 0.3857 0.4045 0.5739 0.190 Uiso 1 1 calc R . .
H75B H 0.3788 0.4460 0.6071 0.190 Uiso 1 1 calc R . .
H75C H 0.3408 0.4221 0.5797 0.190 Uiso 1 1 calc R . .
C76 C 0.3610(2) 0.3383(4) 0.73889(16) 0.068(2) Uani 1 1 d . . .
H76 H 0.3430 0.3528 0.7555 0.081 Uiso 1 1 calc R . .
C77 C 0.4014(3) 0.3752(4) 0.7479(2) 0.105(3) Uani 1 1 d . . .
H77A H 0.4205 0.3592 0.7333 0.158 Uiso 1 1 calc R . .
H77B H 0.4127 0.3678 0.7724 0.158 Uiso 1 1 calc R . .
H77C H 0.3968 0.4222 0.7439 0.158 Uiso 1 1 calc R . .
C78 C 0.3686(3) 0.2656(4) 0.74432(19) 0.102(3) Uani 1 1 d . . .
H78A H 0.3430 0.2417 0.7379 0.153 Uiso 1 1 calc R . .
H78B H 0.3794 0.2573 0.7688 0.153 Uiso 1 1 calc R . .
H78C H 0.3881 0.2508 0.7298 0.153 Uiso 1 1 calc R . .
C79 C 0.36393(18) 0.5493(3) 0.86124(14) 0.0405(15) Uani 1 1 d . . .
C80 C 0.38277(17) 0.4964(3) 0.84776(14) 0.0419(15) Uani 1 1 d . . .
H80 H 0.3706 0.4782 0.8262 0.050 Uiso 1 1 calc R . .
C81 C 0.41891(19) 0.4694(3) 0.86487(14) 0.0449(16) Uani 1 1 d . . .
C82 C 0.43559(17) 0.4977(3) 0.89612(14) 0.0419(15) Uani 1 1 d . . .
H82 H 0.4600 0.4799 0.9084 0.050 Uiso 1 1 calc R . .
C83 C 0.41849(17) 0.5507(3) 0.91037(13) 0.0369(14) Uani 1 1 d . . .
C84 C 0.38324(17) 0.5762(3) 0.89234(14) 0.0403(14) Uani 1 1 d . . .
H84 H 0.3716 0.6134 0.9014 0.048 Uiso 1 1 calc R . .
C85 C 0.44015(18) 0.4147(3) 0.85007(13) 0.0425(15) Uani 1 1 d . . .
C86 C 0.42712(17) 0.3501(3) 0.85333(14) 0.0460(16) Uani 1 1 d . . .
C87 C 0.44907(19) 0.2996(3) 0.84079(15) 0.0532(17) Uani 1 1 d . . .
H87 H 0.4402 0.2557 0.8425 0.064 Uiso 1 1 calc R . .
C88 C 0.48312(19) 0.3114(3) 0.82600(15) 0.0543(17) Uani 1 1 d . . .
C89 C 0.4951(2) 0.3768(4) 0.82329(15) 0.0635(19) Uani 1 1 d . . .
H89 H 0.5182 0.3862 0.8129 0.076 Uiso 1 1 calc R . .
C90 C 0.4744(2) 0.4275(3) 0.83518(14) 0.0540(17) Uani 1 1 d . . .
C91 C 0.39199(18) 0.3331(3) 0.87070(16) 0.0526(17) Uani 1 1 d . . .
H91 H 0.3787 0.3751 0.8756 0.063 Uiso 1 1 calc R . .
C92 C 0.4064(2) 0.2998(5) 0.9055(2) 0.107(3) Uani 1 1 d . . .
H92A H 0.4220 0.2605 0.9018 0.161 Uiso 1 1 calc R . .
H92B H 0.3829 0.2873 0.9161 0.161 Uiso 1 1 calc R . .
H92C H 0.4235 0.3301 0.9208 0.161 Uiso 1 1 calc R . .
C93 C 0.3601(2) 0.2917(4) 0.8479(2) 0.105(3) Uani 1 1 d . . .
H93A H 0.3505 0.3151 0.8263 0.158 Uiso 1 1 calc R . .
H93B H 0.3373 0.2836 0.8602 0.158 Uiso 1 1 calc R . .
H93C H 0.3721 0.2498 0.8427 0.158 Uiso 1 1 calc R . .
C94 C 0.5080(2) 0.2565(4) 0.81357(19) 0.076(2) Uani 1 1 d . . .
H94 H 0.5258 0.2762 0.7981 0.092 Uiso 1 1 calc R . .
C95 C 0.4815(3) 0.2055(5) 0.7927(3) 0.143(4) Uani 1 1 d . . .
H95A H 0.4622 0.1880 0.8067 0.214 Uiso 1 1 calc R . .
H95B H 0.4985 0.1698 0.7864 0.214 Uiso 1 1 calc R . .
H95C H 0.4668 0.2256 0.7716 0.214 Uiso 1 1 calc R . .
C96 C 0.5350(3) 0.2250(5) 0.8442(3) 0.131(4) Uani 1 1 d . . .
H96A H 0.5494 0.2592 0.8589 0.197 Uiso 1 1 calc R . .
H96B H 0.5547 0.1963 0.8356 0.197 Uiso 1 1 calc R . .
H96C H 0.5184 0.1993 0.8577 0.197 Uiso 1 1 calc R . .
C97 C 0.4905(2) 0.4970(3) 0.83119(17) 0.069(2) Uani 1 1 d . . .
H97 H 0.4705 0.5280 0.8388 0.082 Uiso 1 1 calc R . .
C98 C 0.4933(3) 0.5138(4) 0.7939(2) 0.114(3) Uani 1 1 d . . .
H98A H 0.5146 0.4875 0.7862 0.171 Uiso 1 1 calc R . .
H98B H 0.4997 0.5604 0.7922 0.171 Uiso 1 1 calc R . .
H98C H 0.4673 0.5045 0.7792 0.171 Uiso 1 1 calc R . .
C99 C 0.5303(3) 0.5081(5) 0.8545(2) 0.114(3) Uani 1 1 d . . .
H99A H 0.5280 0.4953 0.8782 0.171 Uiso 1 1 calc R . .
H99B H 0.5376 0.5546 0.8540 0.171 Uiso 1 1 calc R . .
H99C H 0.5513 0.4817 0.8463 0.171 Uiso 1 1 calc R . .
C100 C 0.43723(17) 0.5815(3) 0.94395(14) 0.0413(15) Uani 1 1 d . . .
C101 C 0.42645(17) 0.5595(3) 0.97497(15) 0.0457(15) Uani 1 1 d . . .
C102 C 0.44230(19) 0.5918(3) 1.00564(15) 0.0548(17) Uani 1 1 d . . .
H102 H 0.4350 0.5767 1.0268 0.066 Uiso 1 1 calc R . .
C103 C 0.46807(18) 0.6444(3) 1.00659(15) 0.0513(16) Uani 1 1 d . . .
C104 C 0.47899(18) 0.6638(3) 0.97530(17) 0.0590(18) Uani 1 1 d . . .
H104 H 0.4972 0.6996 0.9754 0.071 Uiso 1 1 calc R . .
C105 C 0.46444(18) 0.6333(3) 0.94384(14) 0.0492(16) Uani 1 1 d . . .
C106 C 0.3997(2) 0.5007(3) 0.97617(16) 0.0605(18) Uani 1 1 d . . .
H10B H 0.3913 0.4857 0.9517 0.073 Uiso 1 1 calc R . .
C107 C 0.3615(2) 0.5166(4) 0.9903(2) 0.091(2) Uani 1 1 d . . .
H10C H 0.3684 0.5276 1.0150 0.137 Uiso 1 1 calc R . .
H10D H 0.3434 0.4785 0.9876 0.137 Uiso 1 1 calc R . .
H10E H 0.3479 0.5539 0.9777 0.137 Uiso 1 1 calc R . .
C108 C 0.4218(3) 0.4437(4) 0.9961(3) 0.114(3) Uani 1 1 d . . .
H10F H 0.4484 0.4380 0.9890 0.171 Uiso 1 1 calc R . .
H10G H 0.4059 0.4035 0.9911 0.171 Uiso 1 1 calc R . .
H10H H 0.4254 0.4528 1.0210 0.171 Uiso 1 1 calc R . .
C109 C 0.4841(2) 0.6823(4) 1.03957(17) 0.075(2) Uani 1 1 d . . .
H10I H 0.5134 0.6911 1.0394 0.090 Uiso 1 1 calc R . .
C110 C 0.4812(2) 0.6448(4) 1.07234(17) 0.090(2) Uani 1 1 d . . .
H11A H 0.4527 0.6383 1.0743 0.135 Uiso 1 1 calc R . .
H11B H 0.4946 0.6695 1.0924 0.135 Uiso 1 1 calc R . .
H11C H 0.4944 0.6021 1.0715 0.135 Uiso 1 1 calc R . .
C111 C 0.4631(4) 0.7485(5) 1.0399(2) 0.157(5) Uani 1 1 d . . .
H11D H 0.4656 0.7725 1.0186 0.236 Uiso 1 1 calc R . .
H11E H 0.4757 0.7737 1.0601 0.236 Uiso 1 1 calc R . .
H11F H 0.4343 0.7417 1.0411 0.236 Uiso 1 1 calc R . .
C112 C 0.4779(2) 0.6566(3) 0.91039(17) 0.067(2) Uani 1 1 d . . .
H11G H 0.4705 0.6213 0.8928 0.081 Uiso 1 1 calc R . .
C113 C 0.4527(3) 0.7187(5) 0.8967(2) 0.135(4) Uani 1 1 d . . .
H11H H 0.4607 0.7556 0.9124 0.202 Uiso 1 1 calc R . .
H11I H 0.4238 0.7097 0.8958 0.202 Uiso 1 1 calc R . .
H11J H 0.4580 0.7296 0.8735 0.202 Uiso 1 1 calc R . .
C114 C 0.5230(3) 0.6664(6) 0.9141(2) 0.136(4) Uani 1 1 d . . .
H11K H 0.5304 0.7081 0.9258 0.204 Uiso 1 1 calc R . .
H11L H 0.5310 0.6669 0.8911 0.204 Uiso 1 1 calc R . .
H11M H 0.5369 0.6305 0.9278 0.204 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 N3 99.1(2) . . ?
N5 Mo1 N2 98.9(2) . . ?
N3 Mo1 N2 116.36(18) . . ?
N5 Mo1 N1 99.4(2) . . ?
N3 Mo1 N1 118.25(18) . . ?
N2 Mo1 N1 117.99(18) . . ?
N5 Mo1 N4 179.8(2) . . ?
N3 Mo1 N4 80.90(17) . . ?
N2 Mo1 N4 81.28(16) . . ?
N1 Mo1 N4 80.45(17) . . ?
C7 N1 C1 114.9(4) . . ?
C7 N1 Mo1 127.4(3) . . ?
C1 N1 Mo1 115.6(3) . . ?
C43 N2 C3 112.3(4) . . ?
C43 N2 Mo1 129.4(3) . . ?
C3 N2 Mo1 115.7(3) . . ?
C79 N3 C5 113.4(4) . . ?
C79 N3 Mo1 128.5(3) . . ?
C5 N3 Mo1 116.0(3) . . ?
C2 N4 C6 111.7(4) . . ?
C2 N4 C4 111.4(4) . . ?
C6 N4 C4 111.0(4) . . ?
C2 N4 Mo1 107.8(3) . . ?
C6 N4 Mo1 107.9(3) . . ?
C4 N4 Mo1 106.9(3) . . ?
N6 N5 Mo1 179.2(7) . . ?
N1 C1 C2 108.0(5) . . ?
N4 C2 C1 109.2(5) . . ?
N2 C3 C4 107.6(4) . . ?
N4 C4 C3 110.0(4) . . ?
N3 C5 C6 109.2(4) . . ?
N4 C6 C5 108.8(4) . . ?
C8 C7 C12 119.9(5) . . ?
C8 C7 N1 120.7(5) . . ?
C12 C7 N1 119.4(5) . . ?
C7 C8 C9 120.5(5) . . ?
C10 C9 C8 119.6(5) . . ?
C10 C9 C13 118.4(5) . . ?
C8 C9 C13 122.0(5) . . ?
C9 C10 C11 121.5(5) . . ?
C10 C11 C12 118.1(5) . . ?
C10 C11 C28 122.0(5) . . ?
C12 C11 C28 120.0(5) . . ?
C7 C12 C11 120.4(5) . . ?
C18 C13 C14 120.1(5) . . ?
C18 C13 C9 120.1(5) . . ?
C14 C13 C9 119.8(5) . . ?
C15 C14 C13 118.7(5) . . ?
C15 C14 C19 119.9(6) . . ?
C13 C14 C19 121.4(5) . . ?
C16 C15 C14 122.7(6) . . ?
C15 C16 C17 117.9(5) . . ?
C15 C16 C22 120.0(6) . . ?
C17 C16 C22 122.1(6) . . ?
C16 C17 C18 122.3(6) . . ?
C13 C18 C17 118.3(6) . . ?
C13 C18 C25 121.4(5) . . ?
C17 C18 C25 120.2(6) . . ?
C21 C19 C20 112.1(6) . . ?
C21 C19 C14 110.5(5) . . ?
C20 C19 C14 110.6(5) . . ?
C24 C22 C16 115.1(6) . . ?
C24 C22 C23 113.2(6) . . ?
C16 C22 C23 110.3(5) . . ?
C26 C25 C18 113.2(6) . . ?
C26 C25 C27 111.5(6) . . ?
C18 C25 C27 110.7(6) . . ?
C33 C28 C29 121.5(6) . . ?
C33 C28 C11 118.0(6) . . ?
C29 C28 C11 120.5(6) . . ?
C30 C29 C28 117.1(6) . . ?
C30 C29 C34 120.7(6) . . ?
C28 C29 C34 122.2(6) . . ?
C29 C30 C31 123.9(7) . . ?
C30 C31 C32 117.8(7) . . ?
C30 C31 C40 118.6(9) . . ?
C32 C31 C40 123.0(9) . . ?
C33 C32 C31 122.0(7) . . ?
C32 C33 C28 117.5(7) . . ?
C32 C33 C37 119.7(7) . . ?
C28 C33 C37 122.7(6) . . ?
C29 C34 C35 110.0(6) . . ?
C29 C34 C36 113.0(6) . . ?
C35 C34 C36 110.7(6) . . ?
C38 C37 C33 113.3(7) . . ?
C38 C37 C39 110.1(7) . . ?
C33 C37 C39 110.8(7) . . ?
C42 C40 C41 119.4(17) . . ?
C42 C40 C31 106.2(14) . . ?
C41 C40 C31 106.4(15) . . ?
C48 C43 C44 118.7(5) . . ?
C48 C43 N2 122.2(5) . . ?
C44 C43 N2 119.0(5) . . ?
C45 C44 C43 120.9(5) . . ?
C44 C45 C46 118.3(5) . . ?
C44 C45 C49 123.5(5) . . ?
C46 C45 C49 117.8(5) . . ?
C47 C46 C45 121.5(5) . . ?
C46 C47 C48 119.4(5) . . ?
C46 C47 C64 120.2(5) . . ?
C48 C47 C64 120.4(5) . . ?
C43 C48 C47 121.1(5) . . ?
C50 C49 C54 120.5(5) . . ?
C50 C49 C45 120.5(5) . . ?
C54 C49 C45 119.0(5) . . ?
C49 C50 C51 117.6(5) . . ?
C49 C50 C55 122.4(5) . . ?
C51 C50 C55 120.0(5) . . ?
C52 C51 C50 123.4(5) . . ?
C51 C52 C53 117.1(6) . . ?
C51 C52 C58 122.4(6) . . ?
C53 C52 C58 120.4(6) . . ?
C52 C53 C54 123.2(6) . . ?
C53 C54 C49 118.2(5) . . ?
C53 C54 C61 120.3(5) . . ?
C49 C54 C61 121.5(5) . . ?
C56 C55 C57 110.4(5) . . ?
C56 C55 C50 109.8(5) . . ?
C57 C55 C50 113.5(4) . . ?
C60 C58 C59 115.6(10) . . ?
C60 C58 C52 113.5(6) . . ?
C59 C58 C52 112.5(6) . . ?
C63 C61 C62 109.5(6) . . ?
C63 C61 C54 110.1(6) . . ?
C62 C61 C54 114.3(5) . . ?
C69 C64 C65 120.2(6) . . ?
C69 C64 C47 121.0(5) . . ?
C65 C64 C47 118.8(6) . . ?
C64 C65 C66 116.8(6) . . ?
C64 C65 C70 121.9(6) . . ?
C66 C65 C70 121.2(6) . . ?
C67 C66 C65 124.5(6) . . ?
C66 C67 C68 116.8(6) . . ?
C66 C67 C73 121.6(7) . . ?
C68 C67 C73 121.6(7) . . ?
C67 C68 C69 122.7(7) . . ?
C64 C69 C68 119.0(6) . . ?
C64 C69 C76 121.6(6) . . ?
C68 C69 C76 119.4(6) . . ?
C65 C70 C71 110.7(6) . . ?
C65 C70 C72 113.7(6) . . ?
C71 C70 C72 110.1(7) . . ?
C75 C73 C74 112.1(8) . . ?
C75 C73 C67 112.8(8) . . ?
C74 C73 C67 109.4(9) . . ?
C69 C76 C78 111.6(6) . . ?
C69 C76 C77 112.6(6) . . ?
C78 C76 C77 109.2(6) . . ?
C84 C79 C80 117.4(5) . . ?
C84 C79 N3 121.4(5) . . ?
C80 C79 N3 121.1(5) . . ?
C79 C80 C81 122.3(5) . . ?
C82 C81 C80 116.7(5) . . ?
C82 C81 C85 120.4(5) . . ?
C80 C81 C85 122.8(5) . . ?
C83 C82 C81 123.3(5) . . ?
C84 C83 C82 117.8(5) . . ?
C84 C83 C100 119.5(5) . . ?
C82 C83 C100 122.6(5) . . ?
C83 C84 C79 122.4(5) . . ?
C90 C85 C86 120.2(5) . . ?
C90 C85 C81 120.0(5) . . ?
C86 C85 C81 119.6(5) . . ?
C87 C86 C85 118.2(6) . . ?
C87 C86 C91 119.0(6) . . ?
C85 C86 C91 122.7(5) . . ?
C88 C87 C86 122.3(6) . . ?
C87 C88 C89 117.6(6) . . ?
C87 C88 C94 122.5(7) . . ?
C89 C88 C94 119.9(6) . . ?
C90 C89 C88 121.8(6) . . ?
C89 C90 C85 119.9(6) . . ?
C89 C90 C97 117.3(6) . . ?
C85 C90 C97 122.8(6) . . ?
C86 C91 C92 110.5(5) . . ?
C86 C91 C93 113.0(5) . . ?
C92 C91 C93 111.2(7) . . ?
C95 C94 C96 110.6(8) . . ?
C95 C94 C88 112.0(6) . . ?
C96 C94 C88 110.3(6) . . ?
C99 C97 C98 111.1(7) . . ?
C99 C97 C90 111.6(6) . . ?
C98 C97 C90 112.6(6) . . ?
C101 C100 C105 120.5(5) . . ?
C101 C100 C83 119.7(5) . . ?
C105 C100 C83 119.7(5) . . ?
C100 C101 C102 118.6(5) . . ?
C100 C101 C106 121.6(5) . . ?
C102 C101 C106 119.7(5) . . ?
C103 C102 C101 122.8(6) . . ?
C102 C103 C104 117.0(5) . . ?
C102 C103 C109 123.5(6) . . ?
C104 C103 C109 119.5(6) . . ?
C103 C104 C105 122.9(6) . . ?
C104 C105 C100 118.1(5) . . ?
C104 C105 C112 120.4(6) . . ?
C100 C105 C112 121.5(5) . . ?
C101 C106 C107 112.6(6) . . ?
C101 C106 C108 112.6(6) . . ?
C107 C106 C108 110.3(6) . . ?
C110 C109 C111 110.6(7) . . ?
C110 C109 C103 113.4(6) . . ?
C111 C109 C103 111.0(6) . . ?
C114 C112 C105 113.0(6) . . ?
C114 C112 C113 113.6(7) . . ?
C105 C112 C113 109.1(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 N5 1.963(5) . ?
Mo1 N3 1.974(4) . ?
Mo1 N2 1.976(4) . ?
Mo1 N1 1.983(5) . ?
Mo1 N4 2.188(4) . ?
N1 C7 1.447(7) . ?
N1 C1 1.469(7) . ?
N2 C43 1.419(7) . ?
N2 C3 1.498(6) . ?
N3 C79 1.411(7) . ?
N3 C5 1.465(7) . ?
N4 C2 1.473(7) . ?
N4 C6 1.490(7) . ?
N4 C4 1.495(6) . ?
N5 N6 1.061(7) . ?
C1 C2 1.509(8) . ?
C3 C4 1.503(8) . ?
C5 C6 1.516(7) . ?
C7 C8 1.364(7) . ?
C7 C12 1.391(8) . ?
C8 C9 1.389(8) . ?
C9 C10 1.367(7) . ?
C9 C13 1.528(8) . ?
C10 C11 1.390(8) . ?
C11 C12 1.398(8) . ?
C11 C28 1.498(9) . ?
C13 C18 1.393(8) . ?
C13 C14 1.393(8) . ?
C14 C15 1.391(8) . ?
C14 C19 1.535(8) . ?
C15 C16 1.362(8) . ?
C16 C17 1.371(8) . ?
C16 C22 1.521(8) . ?
C17 C18 1.404(8) . ?
C18 C25 1.522(9) . ?
C19 C21 1.504(9) . ?
C19 C20 1.505(9) . ?
C22 C24 1.471(9) . ?
C22 C23 1.525(9) . ?
C25 C26 1.512(10) . ?
C25 C27 1.530(11) . ?
C28 C33 1.389(9) . ?
C28 C29 1.415(9) . ?
C29 C30 1.354(9) . ?
C29 C34 1.512(9) . ?
C30 C31 1.359(11) . ?
C31 C32 1.390(12) . ?
C31 C40 1.638(14) . ?
C32 C33 1.380(10) . ?
C33 C37 1.497(10) . ?
C34 C35 1.521(9) . ?
C34 C36 1.524(10) . ?
C37 C38 1.489(11) . ?
C37 C39 1.511(11) . ?
C40 C42 1.43(2) . ?
C40 C41 1.60(3) . ?
C43 C48 1.376(7) . ?
C43 C44 1.404(7) . ?
C44 C45 1.388(7) . ?
C45 C46 1.392(7) . ?
C45 C49 1.508(7) . ?
C46 C47 1.370(7) . ?
C47 C48 1.385(7) . ?
C47 C64 1.509(8) . ?
C49 C50 1.394(7) . ?
C49 C54 1.399(7) . ?
C50 C51 1.396(8) . ?
C50 C55 1.526(8) . ?
C51 C52 1.366(8) . ?
C52 C53 1.373(8) . ?
C52 C58 1.517(8) . ?
C53 C54 1.382(8) . ?
C54 C61 1.518(8) . ?
C55 C56 1.511(8) . ?
C55 C57 1.518(8) . ?
C58 C60 1.451(12) . ?
C58 C59 1.467(11) . ?
C61 C63 1.506(10) . ?
C61 C62 1.512(8) . ?
C64 C69 1.392(8) . ?
C64 C65 1.405(8) . ?
C65 C66 1.405(8) . ?
C65 C70 1.477(9) . ?
C66 C67 1.360(9) . ?
C67 C68 1.371(9) . ?
C67 C73 1.521(10) . ?
C68 C69 1.397(9) . ?
C69 C76 1.505(9) . ?
C70 C71 1.512(10) . ?
C70 C72 1.519(10) . ?
C73 C75 1.487(12) . ?
C73 C74 1.500(15) . ?
C76 C78 1.515(10) . ?
C76 C77 1.539(10) . ?
C79 C84 1.393(7) . ?
C79 C80 1.396(8) . ?
C80 C81 1.398(8) . ?
C81 C82 1.384(7) . ?
C81 C85 1.490(8) . ?
C82 C83 1.384(8) . ?
C83 C84 1.374(7) . ?
C83 C100 1.497(7) . ?
C85 C90 1.392(8) . ?
C85 C86 1.403(8) . ?
C86 C87 1.400(8) . ?
C86 C91 1.492(8) . ?
C87 C88 1.381(8) . ?
C88 C89 1.404(9) . ?
C88 C94 1.523(9) . ?
C89 C90 1.368(9) . ?
C90 C97 1.536(9) . ?
C91 C92 1.525(9) . ?
C91 C93 1.529(9) . ?
C94 C95 1.517(10) . ?
C94 C96 1.520(10) . ?
C97 C99 1.505(10) . ?
C97 C98 1.514(9) . ?
C100 C101 1.394(8) . ?
C100 C105 1.397(8) . ?
C101 C102 1.395(8) . ?
C101 C106 1.504(8) . ?
C102 C103 1.375(8) . ?
C103 C104 1.390(8) . ?
C103 C109 1.524(8) . ?
C104 C105 1.394(8) . ?
C105 C112 1.526(8) . ?
C106 C107 1.510(9) . ?
C106 C108 1.524(10) . ?
C109 C110 1.509(10) . ?
C109 C111 1.524(11) . ?
C112 C114 1.507(10) . ?
C112 C113 1.566(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 C7 -5.4(5) . . . . ?
N3 Mo1 N1 C7 -111.1(5) . . . . ?
N2 Mo1 N1 C7 100.0(5) . . . . ?
N4 Mo1 N1 C7 174.8(5) . . . . ?
N5 Mo1 N1 C1 -167.8(4) . . . . ?
N3 Mo1 N1 C1 86.6(4) . . . . ?
N2 Mo1 N1 C1 -62.3(4) . . . . ?
N4 Mo1 N1 C1 12.4(4) . . . . ?
N5 Mo1 N2 C43 -8.9(5) . . . . ?
N3 Mo1 N2 C43 96.0(5) . . . . ?
N1 Mo1 N2 C43 -114.5(5) . . . . ?
N4 Mo1 N2 C43 171.2(5) . . . . ?
N5 Mo1 N2 C3 -169.2(4) . . . . ?
N3 Mo1 N2 C3 -64.3(4) . . . . ?
N1 Mo1 N2 C3 85.2(4) . . . . ?
N4 Mo1 N2 C3 11.0(4) . . . . ?
N5 Mo1 N3 C79 -6.2(5) . . . . ?
N2 Mo1 N3 C79 -111.0(4) . . . . ?
N1 Mo1 N3 C79 99.6(5) . . . . ?
N4 Mo1 N3 C79 173.6(5) . . . . ?
N5 Mo1 N3 C5 -168.4(4) . . . . ?
N2 Mo1 N3 C5 86.8(4) . . . . ?
N1 Mo1 N3 C5 -62.6(4) . . . . ?
N4 Mo1 N3 C5 11.3(4) . . . . ?
N5 Mo1 N4 C2 -16(100) . . . . ?
N3 Mo1 N4 C2 -106.4(4) . . . . ?
N2 Mo1 N4 C2 135.0(4) . . . . ?
N1 Mo1 N4 C2 14.5(4) . . . . ?
N5 Mo1 N4 C6 104(100) . . . . ?
N3 Mo1 N4 C6 14.4(3) . . . . ?
N2 Mo1 N4 C6 -104.3(3) . . . . ?
N1 Mo1 N4 C6 135.2(3) . . . . ?
N5 Mo1 N4 C4 -136(100) . . . . ?
N3 Mo1 N4 C4 133.8(4) . . . . ?
N2 Mo1 N4 C4 15.1(3) . . . . ?
N1 Mo1 N4 C4 -105.4(4) . . . . ?
N3 Mo1 N5 N6 70(48) . . . . ?
N2 Mo1 N5 N6 -172(100) . . . . ?
N1 Mo1 N5 N6 -51(48) . . . . ?
N4 Mo1 N5 N6 -20(100) . . . . ?
C7 N1 C1 C2 159.0(5) . . . . ?
Mo1 N1 C1 C2 -36.4(6) . . . . ?
C6 N4 C2 C1 -155.8(5) . . . . ?
C4 N4 C2 C1 79.5(6) . . . . ?
Mo1 N4 C2 C1 -37.4(5) . . . . ?
N1 C1 C2 N4 48.1(6) . . . . ?
C43 N2 C3 C4 161.5(5) . . . . ?
Mo1 N2 C3 C4 -34.9(6) . . . . ?
C2 N4 C4 C3 -155.6(5) . . . . ?
C6 N4 C4 C3 79.2(6) . . . . ?
Mo1 N4 C4 C3 -38.2(5) . . . . ?
N2 C3 C4 N4 47.5(6) . . . . ?
C79 N3 C5 C6 160.4(5) . . . . ?
Mo1 N3 C5 C6 -34.7(6) . . . . ?
C2 N4 C6 C5 82.4(5) . . . . ?
C4 N4 C6 C5 -152.6(5) . . . . ?
Mo1 N4 C6 C5 -35.9(5) . . . . ?
N3 C5 C6 N4 45.9(6) . . . . ?
C1 N1 C7 C8 -130.0(5) . . . . ?
Mo1 N1 C7 C8 67.5(7) . . . . ?
C1 N1 C7 C12 49.5(7) . . . . ?
Mo1 N1 C7 C12 -113.0(5) . . . . ?
C12 C7 C8 C9 -1.0(8) . . . . ?
N1 C7 C8 C9 178.4(5) . . . . ?
C7 C8 C9 C10 1.3(8) . . . . ?
C7 C8 C9 C13 -177.5(5) . . . . ?
C8 C9 C10 C11 -1.5(8) . . . . ?
C13 C9 C10 C11 177.4(5) . . . . ?
C9 C10 C11 C12 1.4(8) . . . . ?
C9 C10 C11 C28 -179.0(6) . . . . ?
C8 C7 C12 C11 1.0(8) . . . . ?
N1 C7 C12 C11 -178.5(5) . . . . ?
C10 C11 C12 C7 -1.2(8) . . . . ?
C28 C11 C12 C7 179.3(5) . . . . ?
C10 C9 C13 C18 -87.5(7) . . . . ?
C8 C9 C13 C18 91.3(7) . . . . ?
C10 C9 C13 C14 90.7(7) . . . . ?
C8 C9 C13 C14 -90.4(7) . . . . ?
C18 C13 C14 C15 1.6(8) . . . . ?
C9 C13 C14 C15 -176.6(5) . . . . ?
C18 C13 C14 C19 -178.9(5) . . . . ?
C9 C13 C14 C19 2.9(8) . . . . ?
C13 C14 C15 C16 -0.1(8) . . . . ?
C19 C14 C15 C16 -179.6(5) . . . . ?
C14 C15 C16 C17 -0.8(9) . . . . ?
C14 C15 C16 C22 -179.6(5) . . . . ?
C15 C16 C17 C18 0.2(9) . . . . ?
C22 C16 C17 C18 179.1(6) . . . . ?
C14 C13 C18 C17 -2.2(9) . . . . ?
C9 C13 C18 C17 176.1(5) . . . . ?
C14 C13 C18 C25 -179.3(6) . . . . ?
C9 C13 C18 C25 -1.1(9) . . . . ?
C16 C17 C18 C13 1.2(9) . . . . ?
C16 C17 C18 C25 178.5(6) . . . . ?
C15 C14 C19 C21 -53.9(7) . . . . ?
C13 C14 C19 C21 126.6(6) . . . . ?
C15 C14 C19 C20 70.8(7) . . . . ?
C13 C14 C19 C20 -108.7(7) . . . . ?
C15 C16 C22 C24 -149.2(7) . . . . ?
C17 C16 C22 C24 32.0(9) . . . . ?
C15 C16 C22 C23 81.2(8) . . . . ?
C17 C16 C22 C23 -97.6(7) . . . . ?
C13 C18 C25 C26 -134.9(6) . . . . ?
C17 C18 C25 C26 47.9(9) . . . . ?
C13 C18 C25 C27 99.1(7) . . . . ?
C17 C18 C25 C27 -78.1(8) . . . . ?
C10 C11 C28 C33 89.5(7) . . . . ?
C12 C11 C28 C33 -91.0(7) . . . . ?
C10 C11 C28 C29 -91.1(8) . . . . ?
C12 C11 C28 C29 88.5(7) . . . . ?
C33 C28 C29 C30 2.3(10) . . . . ?
C11 C28 C29 C30 -177.1(7) . . . . ?
C33 C28 C29 C34 -179.9(6) . . . . ?
C11 C28 C29 C34 0.7(9) . . . . ?
C28 C29 C30 C31 -2.7(14) . . . . ?
C34 C29 C30 C31 179.5(9) . . . . ?
C29 C30 C31 C32 3.2(17) . . . . ?
C29 C30 C31 C40 174.7(12) . . . . ?
C30 C31 C32 C33 -3.4(17) . . . . ?
C40 C31 C32 C33 -174.4(12) . . . . ?
C31 C32 C33 C28 3.0(14) . . . . ?
C31 C32 C33 C37 -179.8(9) . . . . ?
C29 C28 C33 C32 -2.5(10) . . . . ?
C11 C28 C33 C32 177.0(7) . . . . ?
C29 C28 C33 C37 -179.6(7) . . . . ?
C11 C28 C33 C37 -0.1(10) . . . . ?
C30 C29 C34 C35 71.6(9) . . . . ?
C28 C29 C34 C35 -106.2(8) . . . . ?
C30 C29 C34 C36 -52.6(10) . . . . ?
C28 C29 C34 C36 129.6(7) . . . . ?
C32 C33 C37 C38 50.5(11) . . . . ?
C28 C33 C37 C38 -132.5(8) . . . . ?
C32 C33 C37 C39 -73.9(10) . . . . ?
C28 C33 C37 C39 103.2(8) . . . . ?
C30 C31 C40 C42 128.8(13) . . . . ?
C32 C31 C40 C42 -60(2) . . . . ?
C30 C31 C40 C41 -103.0(17) . . . . ?
C32 C31 C40 C41 68(2) . . . . ?
C3 N2 C43 C48 48.2(7) . . . . ?
Mo1 N2 C43 C48 -112.6(5) . . . . ?
C3 N2 C43 C44 -128.3(5) . . . . ?
Mo1 N2 C43 C44 70.9(6) . . . . ?
C48 C43 C44 C45 2.4(8) . . . . ?
N2 C43 C44 C45 179.0(5) . . . . ?
C43 C44 C45 C46 -0.5(8) . . . . ?
C43 C44 C45 C49 -173.6(5) . . . . ?
C44 C45 C46 C47 -1.8(8) . . . . ?
C49 C45 C46 C47 171.7(5) . . . . ?
C45 C46 C47 C48 2.1(8) . . . . ?
C45 C46 C47 C64 -174.9(5) . . . . ?
C44 C43 C48 C47 -2.1(8) . . . . ?
N2 C43 C48 C47 -178.6(5) . . . . ?
C46 C47 C48 C43 -0.1(8) . . . . ?
C64 C47 C48 C43 176.8(5) . . . . ?
C44 C45 C49 C50 -94.1(7) . . . . ?
C46 C45 C49 C50 92.8(6) . . . . ?
C44 C45 C49 C54 88.0(6) . . . . ?
C46 C45 C49 C54 -85.1(6) . . . . ?
C54 C49 C50 C51 3.7(8) . . . . ?
C45 C49 C50 C51 -174.2(5) . . . . ?
C54 C49 C50 C55 -173.5(5) . . . . ?
C45 C49 C50 C55 8.6(8) . . . . ?
C49 C50 C51 C52 -1.6(8) . . . . ?
C55 C50 C51 C52 175.7(5) . . . . ?
C50 C51 C52 C53 -0.3(9) . . . . ?
C50 C51 C52 C58 175.8(5) . . . . ?
C51 C52 C53 C54 0.0(9) . . . . ?
C58 C52 C53 C54 -176.1(5) . . . . ?
C52 C53 C54 C49 2.1(9) . . . . ?
C52 C53 C54 C61 -178.3(6) . . . . ?
C50 C49 C54 C53 -4.0(8) . . . . ?
C45 C49 C54 C53 174.0(5) . . . . ?
C50 C49 C54 C61 176.4(5) . . . . ?
C45 C49 C54 C61 -5.6(8) . . . . ?
C49 C50 C55 C56 102.0(6) . . . . ?
C51 C50 C55 C56 -75.1(7) . . . . ?
C49 C50 C55 C57 -133.9(6) . . . . ?
C51 C50 C55 C57 49.0(7) . . . . ?
C51 C52 C58 C60 38.9(12) . . . . ?
C53 C52 C58 C60 -145.2(10) . . . . ?
C51 C52 C58 C59 -94.6(9) . . . . ?
C53 C52 C58 C59 81.3(9) . . . . ?
C53 C54 C61 C63 76.1(8) . . . . ?
C49 C54 C61 C63 -104.3(7) . . . . ?
C53 C54 C61 C62 -47.6(8) . . . . ?
C49 C54 C61 C62 132.0(6) . . . . ?
C46 C47 C64 C69 -94.7(7) . . . . ?
C48 C47 C64 C69 88.4(7) . . . . ?
C46 C47 C64 C65 85.5(7) . . . . ?
C48 C47 C64 C65 -91.5(7) . . . . ?
C69 C64 C65 C66 0.3(9) . . . . ?
C47 C64 C65 C66 -179.9(6) . . . . ?
C69 C64 C65 C70 -178.4(6) . . . . ?
C47 C64 C65 C70 1.5(9) . . . . ?
C64 C65 C66 C67 -1.1(11) . . . . ?
C70 C65 C66 C67 177.5(7) . . . . ?
C65 C66 C67 C68 1.7(12) . . . . ?
C65 C66 C67 C73 -177.8(8) . . . . ?
C66 C67 C68 C69 -1.5(12) . . . . ?
C73 C67 C68 C69 178.0(8) . . . . ?
C65 C64 C69 C68 -0.1(9) . . . . ?
C47 C64 C69 C68 -180.0(6) . . . . ?
C65 C64 C69 C76 -178.7(6) . . . . ?
C47 C64 C69 C76 1.5(9) . . . . ?
C67 C68 C69 C64 0.8(11) . . . . ?
C67 C68 C69 C76 179.4(7) . . . . ?
C64 C65 C70 C71 104.1(7) . . . . ?
C66 C65 C70 C71 -74.5(8) . . . . ?
C64 C65 C70 C72 -131.4(7) . . . . ?
C66 C65 C70 C72 50.1(9) . . . . ?
C66 C67 C73 C75 58.7(13) . . . . ?
C68 C67 C73 C75 -120.8(9) . . . . ?
C66 C67 C73 C74 -66.8(11) . . . . ?
C68 C67 C73 C74 113.7(10) . . . . ?
C64 C69 C76 C78 108.9(7) . . . . ?
C68 C69 C76 C78 -69.7(9) . . . . ?
C64 C69 C76 C77 -128.0(7) . . . . ?
C68 C69 C76 C77 53.5(9) . . . . ?
C5 N3 C79 C84 48.0(7) . . . . ?
Mo1 N3 C79 C84 -114.6(5) . . . . ?
C5 N3 C79 C80 -128.2(5) . . . . ?
Mo1 N3 C79 C80 69.2(6) . . . . ?
C84 C79 C80 C81 2.0(8) . . . . ?
N3 C79 C80 C81 178.4(5) . . . . ?
C79 C80 C81 C82 -0.3(8) . . . . ?
C79 C80 C81 C85 -177.5(5) . . . . ?
C80 C81 C82 C83 -0.7(8) . . . . ?
C85 C81 C82 C83 176.5(5) . . . . ?
C81 C82 C83 C84 -0.1(8) . . . . ?
C81 C82 C83 C100 -179.1(5) . . . . ?
C82 C83 C84 C79 2.0(8) . . . . ?
C100 C83 C84 C79 -179.0(5) . . . . ?
C80 C79 C84 C83 -2.9(8) . . . . ?
N3 C79 C84 C83 -179.3(5) . . . . ?
C82 C81 C85 C90 -74.2(7) . . . . ?
C80 C81 C85 C90 102.9(7) . . . . ?
C82 C81 C85 C86 101.5(6) . . . . ?
C80 C81 C85 C86 -81.4(7) . . . . ?
C90 C85 C86 C87 -0.9(8) . . . . ?
C81 C85 C86 C87 -176.6(5) . . . . ?
C90 C85 C86 C91 176.7(5) . . . . ?
C81 C85 C86 C91 1.0(8) . . . . ?
C85 C86 C87 C88 1.0(8) . . . . ?
C91 C86 C87 C88 -176.7(5) . . . . ?
C86 C87 C88 C89 -1.0(9) . . . . ?
C86 C87 C88 C94 177.7(6) . . . . ?
C87 C88 C89 C90 0.9(9) . . . . ?
C94 C88 C89 C90 -177.8(6) . . . . ?
C88 C89 C90 C85 -0.8(9) . . . . ?
C88 C89 C90 C97 179.4(6) . . . . ?
C86 C85 C90 C89 0.8(8) . . . . ?
C81 C85 C90 C89 176.5(5) . . . . ?
C86 C85 C90 C97 -179.4(5) . . . . ?
C81 C85 C90 C97 -3.7(8) . . . . ?
C87 C86 C91 C92 68.9(7) . . . . ?
C85 C86 C91 C92 -108.7(7) . . . . ?
C87 C86 C91 C93 -56.5(8) . . . . ?
C85 C86 C91 C93 125.9(7) . . . . ?
C87 C88 C94 C95 45.6(10) . . . . ?
C89 C88 C94 C95 -135.8(8) . . . . ?
C87 C88 C94 C96 -78.1(9) . . . . ?
C89 C88 C94 C96 100.5(8) . . . . ?
C89 C90 C97 C99 -68.8(8) . . . . ?
C85 C90 C97 C99 111.4(7) . . . . ?
C89 C90 C97 C98 57.0(8) . . . . ?
C85 C90 C97 C98 -122.8(7) . . . . ?
C84 C83 C100 C101 90.1(7) . . . . ?
C82 C83 C100 C101 -91.0(7) . . . . ?
C84 C83 C100 C105 -88.0(7) . . . . ?
C82 C83 C100 C105 90.9(7) . . . . ?
C105 C100 C101 C102 2.2(8) . . . . ?
C83 C100 C101 C102 -175.9(5) . . . . ?
C105 C100 C101 C106 -175.3(6) . . . . ?
C83 C100 C101 C106 6.6(8) . . . . ?
C100 C101 C102 C103 0.1(9) . . . . ?
C106 C101 C102 C103 177.7(6) . . . . ?
C101 C102 C103 C104 -1.7(9) . . . . ?
C101 C102 C103 C109 176.9(6) . . . . ?
C102 C103 C104 C105 1.2(9) . . . . ?
C109 C103 C104 C105 -177.5(6) . . . . ?
C103 C104 C105 C100 1.0(9) . . . . ?
C103 C104 C105 C112 -179.5(6) . . . . ?
C101 C100 C105 C104 -2.7(8) . . . . ?
C83 C100 C105 C104 175.4(5) . . . . ?
C101 C100 C105 C112 177.8(6) . . . . ?
C83 C100 C105 C112 -4.1(8) . . . . ?
C100 C101 C106 C107 -120.9(6) . . . . ?
C102 C101 C106 C107 61.6(8) . . . . ?
C100 C101 C106 C108 113.7(7) . . . . ?
C102 C101 C106 C108 -63.8(8) . . . . ?
C102 C103 C109 C110 19.7(9) . . . . ?
C104 C103 C109 C110 -161.7(6) . . . . ?
C102 C103 C109 C111 -105.4(9) . . . . ?
C104 C103 C109 C111 73.2(9) . . . . ?
C104 C105 C112 C114 47.0(9) . . . . ?
C100 C105 C112 C114 -133.5(7) . . . . ?
C104 C105 C112 C113 -80.3(8) . . . . ?
C100 C105 C112 C113 99.1(7) . . . . ?
