#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/59/4075965.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_4075965
loop_
_publ_author_name
'Byrnes, Matthew J.'
'Dai, Xuliang'
'Schrock, Richard R.'
'Hock, Adam S.'
'Müller, Peter'
_publ_section_title
;
 Some Organometallic Chemistry of Molybdenum Complexes that Contain the
 [HIPTN3N]3-Triamidoamine Ligand,
 {[3,5-(2,4,6-i-Pr3C6H2)2C6H3NCH2CH2]3N}3-
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4437
_journal_paper_doi               10.1021/om050373e
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C119.5 H171.5 Mo N4'
_chemical_formula_weight         1760.05
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.147(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1387(7)
_cell_length_b                   19.6879(10)
_cell_length_c                   34.1544(17)
_cell_measurement_reflns_used    7854
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.37
_cell_volume                     10835.8(9)
_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    'SHELXTL (Bruker-AXS, 2003)'
_computing_publication_material  'SHELXTL (Bruker-AXS, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0968
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            189662
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.9834
_exptl_absorpt_correction_T_min  0.9591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3834
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1177
_refine_ls_number_reflns         21355
_refine_ls_number_restraints     487
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0544P)²+6.3523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                15294
_reflns_number_total             21355
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050373esi20050510_102900.cif
_cod_data_source_block           04200
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C119.50 H171.50 Mo N4'
_cod_database_code               4075965
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.702194(12) 0.081149(10) 0.168588(6) 0.01428(6) Uani 1 1 d . . .
C1 C 0.74048(16) 0.18672(13) 0.17588(7) 0.0204(5) Uani 1 1 d D . .
H1A H 0.7005(13) 0.2116(12) 0.1601(7) 0.025 Uiso 1 1 d D . .
H1B H 0.7903(12) 0.1893(13) 0.1624(7) 0.025 Uiso 1 1 d D . .
C2 C 0.75336(16) 0.21780(14) 0.21629(8) 0.0267(6) Uani 1 1 d . . .
H2A H 0.7008 0.2175 0.2293 0.040 Uiso 1 1 calc R . .
H2B H 0.7728 0.2647 0.2139 0.040 Uiso 1 1 calc R . .
H2C H 0.7948 0.1913 0.2318 0.040 Uiso 1 1 calc R . .
N1 N 0.80716(12) 0.03495(10) 0.18547(6) 0.0192(4) Uani 1 1 d . . .
N2 N 0.60579(12) 0.07484(10) 0.20197(6) 0.0175(4) Uani 1 1 d . . .
N3 N 0.67451(12) 0.08128(10) 0.11130(5) 0.0185(4) Uani 1 1 d . . .
N4 N 0.66455(12) -0.02932(10) 0.15934(6) 0.0189(4) Uani 1 1 d . . .
C3 C 0.81117(15) -0.03941(13) 0.18185(8) 0.0252(6) Uani 1 1 d . . .
H3A H 0.8480 -0.0582 0.2033 0.030 Uiso 1 1 calc R . .
H3B H 0.8346 -0.0517 0.1566 0.030 Uiso 1 1 calc R . .
C4 C 0.72495(15) -0.06975(12) 0.18376(7) 0.0213(5) Uani 1 1 d . . .
H4A H 0.7252 -0.1172 0.1742 0.026 Uiso 1 1 calc R . .
H4B H 0.7086 -0.0701 0.2113 0.026 Uiso 1 1 calc R . .
C5 C 0.56821(16) 0.00735(13) 0.20793(8) 0.0249(6) Uani 1 1 d . . .
H5A H 0.5085 0.0125 0.2124 0.030 Uiso 1 1 calc R . .
H5B H 0.5954 -0.0147 0.2313 0.030 Uiso 1 1 calc R . .
C6 C 0.57889(15) -0.03632(13) 0.17202(7) 0.0235(6) Uani 1 1 d . . .
H6A H 0.5676 -0.0844 0.1783 0.028 Uiso 1 1 calc R . .
H6B H 0.5389 -0.0219 0.1506 0.028 Uiso 1 1 calc R . .
C7 C 0.63761(17) 0.01889(13) 0.09397(7) 0.0258(6) Uani 1 1 d . . .
H7A H 0.6519 0.0150 0.0662 0.031 Uiso 1 1 calc R . .
H7B H 0.5764 0.0209 0.0947 0.031 Uiso 1 1 calc R . .
C8 C 0.67041(17) -0.04226(13) 0.11687(7) 0.0239(6) Uani 1 1 d . . .
H8A H 0.6375 -0.0830 0.1091 0.029 Uiso 1 1 calc R . .
H8B H 0.7289 -0.0507 0.1110 0.029 Uiso 1 1 calc R . .
C115 C 0.88814(14) 0.06508(12) 0.19082(7) 0.0179(5) Uani 1 1 d D . .
C116 C 0.91275(15) 0.09486(12) 0.22630(7) 0.0188(5) Uani 1 1 d D . .
H116 H 0.8752 0.0964 0.2467 0.023 Uiso 1 1 calc R . .
C117 C 0.99203(15) 0.12275(12) 0.23248(7) 0.0199(5) Uani 1 1 d D . .
C118 C 1.04675(15) 0.11885(13) 0.20268(7) 0.0218(5) Uani 1 1 d D . .
H118 H 1.1009 0.1374 0.2068 0.026 Uiso 1 1 calc R . .
C119 C 1.02437(14) 0.08836(13) 0.16677(7) 0.0209(5) Uani 1 1 d D . .
C120 C 0.94457(15) 0.06236(13) 0.16104(7) 0.0212(5) Uani 1 1 d D . .
H120 H 0.9279 0.0424 0.1365 0.025 Uiso 1 1 calc R . .
C121 C 1.02033(15) 0.15453(13) 0.27075(7) 0.0213(5) Uani 1 1 d D . .
C122 C 1.05218(16) 0.11314(14) 0.30146(8) 0.0277(6) Uani 1 1 d D . .
C123 C 1.08084(16) 0.14324(14) 0.33660(8) 0.0282(6) Uani 1 1 d D . .
H123 H 1.1020 0.1152 0.3575 0.034 Uiso 1 1 calc R . .
C124 C 1.07928(15) 0.21225(14) 0.34184(7) 0.0253(6) Uani 1 1 d D . .
C125 C 1.04796(15) 0.25297(14) 0.31111(7) 0.0247(6) Uani 1 1 d D . .
H125 H 1.0468 0.3008 0.3145 0.030 Uiso 1 1 calc R . .
C126 C 1.01818(15) 0.22515(13) 0.27527(7) 0.0217(5) Uani 1 1 d D . .
C127 C 1.05923(19) 0.03641(14) 0.29739(9) 0.0378(7) Uani 1 1 d D . .
H127 H 1.0326 0.0235 0.2713 0.045 Uiso 1 1 calc R . .
C128 C 1.0135(2) -0.00132(17) 0.32892(11) 0.0519(9) Uani 1 1 d D . .
H12A H 1.0195 -0.0504 0.3252 0.078 Uiso 1 1 calc R . .
H12B H 0.9545 0.0108 0.3268 0.078 Uiso 1 1 calc R . .
H12C H 1.0372 0.0115 0.3549 0.078 Uiso 1 1 calc R . .
C129 C 1.1497(2) 0.01427(17) 0.29789(10) 0.0486(9) Uani 1 1 d D . .
H12D H 1.1525 -0.0352 0.2951 0.073 Uiso 1 1 calc R . .
H12E H 1.1780 0.0278 0.3228 0.073 Uiso 1 1 calc R . .
H12F H 1.1767 0.0360 0.2761 0.073 Uiso 1 1 calc R . .
C130 C 1.10912(17) 0.24305(14) 0.38118(8) 0.0281(6) Uani 1 1 d D . .
H130 H 1.1337 0.2054 0.3977 0.034 Uiso 1 1 calc R . .
C131 C 1.0369(2) 0.27165(18) 0.40244(8) 0.0432(8) Uani 1 1 d D . .
H13A H 0.9952 0.2361 0.4053 0.065 Uiso 1 1 calc R . .
H13B H 1.0120 0.3095 0.3873 0.065 Uiso 1 1 calc R . .
H13C H 1.0567 0.2879 0.4284 0.065 Uiso 1 1 calc R . .
C132 C 1.1769(2) 0.29537(16) 0.37650(9) 0.0400(8) Uani 1 1 d D . .
H13D H 1.1950 0.3135 0.4023 0.060 Uiso 1 1 calc R . .
H13E H 1.1554 0.3325 0.3597 0.060 Uiso 1 1 calc R . .
H13F H 1.2240 0.2740 0.3645 0.060 Uiso 1 1 calc R . .
C133 C 0.98680(16) 0.27135(13) 0.24193(7) 0.0250(6) Uani 1 1 d D . .
H133 H 0.9527 0.2428 0.2230 0.030 Uiso 1 1 calc R . .
C134 C 1.05851(19) 0.30099(16) 0.21975(9) 0.0391(7) Uani 1 1 d D . .
H13G H 1.0362 0.3304 0.1985 0.059 Uiso 1 1 calc R . .
H13H H 1.0904 0.2639 0.2087 0.059 Uiso 1 1 calc R . .
H13I H 1.0948 0.3276 0.2379 0.059 Uiso 1 1 calc R . .
C135 C 0.93165(18) 0.32884(15) 0.25491(8) 0.0326(7) Uani 1 1 d D . .
H13J H 0.9132 0.3562 0.2321 0.049 Uiso 1 1 calc R . .
H13K H 0.9630 0.3576 0.2739 0.049 Uiso 1 1 calc R . .
H13L H 0.8832 0.3099 0.2671 0.049 Uiso 1 1 calc R . .
C136 C 1.08856(15) 0.08245(14) 0.13661(7) 0.0233(5) Uani 1 1 d D . .
C137 C 1.10283(16) 0.13635(14) 0.11086(8) 0.0294(6) Uani 1 1 d D . .
C138 C 1.16500(19) 0.12915(17) 0.08435(10) 0.0455(8) Uani 1 1 d D . .
H138 H 1.1744 0.1654 0.0668 0.055 Uiso 1 1 calc R . .
C139 C 1.2135(2) 0.07157(18) 0.08250(10) 0.0510(9) Uani 1 1 d DU A .
C140 C 1.19884(18) 0.01951(16) 0.10857(9) 0.0400(8) Uani 1 1 d D . .
H140 H 1.2316 -0.0205 0.1079 0.048 Uiso 1 1 calc R . .
C141 C 1.13756(16) 0.02401(14) 0.13565(8) 0.0280(6) Uani 1 1 d D . .
C142 C 1.05172(17) 0.20126(14) 0.11044(8) 0.0307(6) Uani 1 1 d D . .
H142 H 1.0162 0.2000 0.1335 0.037 Uiso 1 1 calc R . .
C143 C 0.9943(2) 0.20492(17) 0.07347(10) 0.0465(8) Uani 1 1 d D . .
H14A H 0.9618 0.2469 0.0737 0.070 Uiso 1 1 calc R . .
H14B H 0.9568 0.1658 0.0726 0.070 Uiso 1 1 calc R . .
H14C H 1.0276 0.2044 0.0503 0.070 Uiso 1 1 calc R . .
C144 C 1.1053(2) 0.26505(16) 0.11396(9) 0.0429(8) Uani 1 1 d D . .
H14D H 1.0695 0.3053 0.1137 0.064 Uiso 1 1 calc R . .
H14E H 1.1414 0.2672 0.0919 0.064 Uiso 1 1 calc R . .
H14F H 1.1394 0.2636 0.1386 0.064 Uiso 1 1 calc R . .
C145 C 1.2822(2) 0.0661(2) 0.05312(14) 0.0787(14) Uani 1 1 d DU . .
H45A H 1.2564 0.0887 0.0292 0.094 Uiso 0.467(7) 1 calc PR A 1
H45B H 1.2812 0.1052 0.0344 0.094 Uiso 0.533(7) 1 calc PR A 2
C146 C 1.298(2) -0.0046(12) 0.0389(13) 0.076(4) Uani 0.467(7) 1 d PDU A 1
H14G H 1.2444 -0.0272 0.0326 0.114 Uiso 0.467(7) 1 calc PR A 1
H14H H 1.3289 -0.0302 0.0594 0.114 Uiso 0.467(7) 1 calc PR A 1
H14I H 1.3296 -0.0026 0.0153 0.114 Uiso 0.467(7) 1 calc PR A 1
C147 C 1.3480(5) 0.1077(5) 0.0630(3) 0.070(2) Uani 0.467(7) 1 d PDU A 1
H14J H 1.3275 0.1527 0.0700 0.105 Uiso 0.467(7) 1 calc PR A 1
H14K H 1.3832 0.1119 0.0406 0.105 Uiso 0.467(7) 1 calc PR A 1
H14L H 1.3804 0.0883 0.0854 0.105 Uiso 0.467(7) 1 calc PR A 1
C46A C 1.2863(18) -0.0014(11) 0.0325(11) 0.076(4) Uani 0.533(7) 1 d PDU A 2
H46A H 1.3307 -0.0003 0.0140 0.114 Uiso 0.533(7) 1 calc PR A 2
H46B H 1.2332 -0.0104 0.0181 0.114 Uiso 0.533(7) 1 calc PR A 2
H46C H 1.2977 -0.0374 0.0518 0.114 Uiso 0.533(7) 1 calc PR A 2
C47A C 1.3722(4) 0.0637(5) 0.0824(2) 0.070(2) Uani 0.533(7) 1 d PDU A 2
H47A H 1.3773 0.1056 0.0978 0.105 Uiso 0.533(7) 1 calc PR A 2
H47B H 1.4198 0.0596 0.0660 0.105 Uiso 0.533(7) 1 calc PR A 2
H47C H 1.3708 0.0246 0.1001 0.105 Uiso 0.533(7) 1 calc PR A 2
C148 C 1.12731(16) -0.03488(14) 0.16386(8) 0.0267(6) Uani 1 1 d D . .
H148 H 1.0826 -0.0222 0.1816 0.032 Uiso 1 1 calc R . .
C149 C 1.0993(2) -0.09830(17) 0.14180(9) 0.0535(10) Uani 1 1 d D . .
H14G H 1.0928 -0.1355 0.1604 0.080 Uiso 1 1 calc R . .
H14H H 1.1409 -0.1109 0.1232 0.080 Uiso 1 1 calc R . .
H14I H 1.0461 -0.0896 0.1275 0.080 Uiso 1 1 calc R . .
C150 C 1.2056(2) -0.04821(18) 0.18931(10) 0.0482(9) Uani 1 1 d D . .
H15A H 1.1960 -0.0860 0.2072 0.072 Uiso 1 1 calc R . .
H15B H 1.2203 -0.0074 0.2046 0.072 Uiso 1 1 calc R . .
H15C H 1.2510 -0.0598 0.1726 0.072 Uiso 1 1 calc R . .
C215 C 0.57894(14) 0.12340(12) 0.22959(7) 0.0176(5) Uani 1 1 d D . .
C216 C 0.53393(14) 0.18050(12) 0.21713(7) 0.0187(5) Uani 1 1 d D . .
H216 H 0.5219 0.1876 0.1899 0.022 Uiso 1 1 calc R . .
C217 C 0.50622(14) 0.22747(12) 0.24419(7) 0.0196(5) Uani 1 1 d D . .
C218 C 0.52587(14) 0.21731(13) 0.28410(7) 0.0198(5) Uani 1 1 d D . .
H218 H 0.5085 0.2497 0.3026 0.024 Uiso 1 1 calc R . .
C219 C 0.57059(14) 0.16031(13) 0.29719(7) 0.0194(5) Uani 1 1 d D . .
C220 C 0.59608(14) 0.11358(13) 0.26968(7) 0.0192(5) Uani 1 1 d D . .
H220 H 0.6257 0.0742 0.2784 0.023 Uiso 1 1 calc R . .
C221 C 0.45248(15) 0.28576(13) 0.23018(7) 0.0192(5) Uani 1 1 d D . .
C222 C 0.36566(15) 0.27755(13) 0.22722(7) 0.0217(5) Uani 1 1 d D . .
C223 C 0.31642(15) 0.33066(13) 0.21210(7) 0.0227(6) Uani 1 1 d D . .
H223 H 0.2578 0.3252 0.2103 0.027 Uiso 1 1 calc R . .
C224 C 0.35015(15) 0.39109(13) 0.19957(7) 0.0198(5) Uani 1 1 d D . .
C225 C 0.43558(15) 0.39879(12) 0.20355(7) 0.0188(5) Uani 1 1 d D . .
H225 H 0.4595 0.4403 0.1956 0.023 Uiso 1 1 calc R . .
C226 C 0.48785(14) 0.34741(13) 0.21884(7) 0.0192(5) Uani 1 1 d D . .
C227 C 0.32521(16) 0.21084(14) 0.23880(8) 0.0287(6) Uani 1 1 d D . .
H227 H 0.3702 0.1811 0.2506 0.034 Uiso 1 1 calc R . .
C228 C 0.2870(2) 0.17399(16) 0.20298(9) 0.0431(8) Uani 1 1 d D . .
H22A H 0.2619 0.1314 0.2112 0.065 Uiso 1 1 calc R . .
H22B H 0.3303 0.1642 0.1848 0.065 Uiso 1 1 calc R . .
H22C H 0.2444 0.2028 0.1899 0.065 Uiso 1 1 calc R . .
C229 C 0.26226(19) 0.22166(16) 0.27001(9) 0.0417(8) Uani 1 1 d D . .
H22D H 0.2892 0.2448 0.2927 0.063 Uiso 1 1 calc R . .
H22E H 0.2409 0.1776 0.2782 0.063 Uiso 1 1 calc R . .
H22F H 0.2163 0.2496 0.2592 0.063 Uiso 1 1 calc R . .
C230 C 0.29561(15) 0.44715(13) 0.18092(7) 0.0228(6) Uani 1 1 d D . .
H230 H 0.3330 0.4852 0.1737 0.027 Uiso 1 1 calc R . .
C231 C 0.24923(18) 0.42257(16) 0.14308(8) 0.0361(7) Uani 1 1 d D . .
H23A H 0.2153 0.4597 0.1317 0.054 Uiso 1 1 calc R . .
H23B H 0.2133 0.3842 0.1491 0.054 Uiso 1 1 calc R . .
H23C H 0.2894 0.4081 0.1243 0.054 Uiso 1 1 calc R . .
C232 C 0.23356(16) 0.47574(14) 0.20880(8) 0.0267(6) Uani 1 1 d D . .
H23D H 0.2008 0.5117 0.1955 0.040 Uiso 1 1 calc R . .
H23E H 0.2635 0.4945 0.2321 0.040 Uiso 1 1 calc R . .
H23F H 0.1965 0.4394 0.2167 0.040 Uiso 1 1 calc R . .
C233 C 0.58145(15) 0.35678(13) 0.22081(7) 0.0220(6) Uani 1 1 d D . .
H233 H 0.6064 0.3179 0.2362 0.026 Uiso 1 1 calc R . .
C234 C 0.61467(16) 0.35366(15) 0.17973(8) 0.0311(7) Uani 1 1 d D . .
H23G H 0.6750 0.3596 0.1816 0.047 Uiso 1 1 calc R . .
H23H H 0.5893 0.3899 0.1635 0.047 Uiso 1 1 calc R . .
H23I H 0.6010 0.3095 0.1678 0.047 Uiso 1 1 calc R . .
C235 C 0.60925(17) 0.42225(16) 0.24169(9) 0.0397(7) Uani 1 1 d D . .
H23J H 0.6699 0.4255 0.2424 0.059 Uiso 1 1 calc R . .
H23K H 0.5908 0.4218 0.2686 0.059 Uiso 1 1 calc R . .
H23L H 0.5849 0.4614 0.2276 0.059 Uiso 1 1 calc R . .
C236 C 0.59218(15) 0.14692(12) 0.33980(7) 0.0198(5) Uani 1 1 d D . .
C237 C 0.67522(15) 0.15199(13) 0.35493(7) 0.0216(5) Uani 1 1 d D . .
C238 C 0.69390(16) 0.13418(13) 0.39386(7) 0.0238(6) Uani 1 1 d D . .
H238 H 0.7499 0.1373 0.4039 0.029 Uiso 1 1 calc R . .
C239 C 0.63406(17) 0.11210(13) 0.41867(7) 0.0246(6) Uani 1 1 d D . .
C240 C 0.55298(17) 0.10913(13) 0.40363(7) 0.0252(6) Uani 1 1 d D . .
H240 H 0.5109 0.0955 0.4204 0.030 Uiso 1 1 calc R . .
C241 C 0.53037(15) 0.12541(13) 0.36457(7) 0.0219(5) Uani 1 1 d D . .
C242 C 0.74227(16) 0.18044(14) 0.32959(7) 0.0265(6) Uani 1 1 d D . .
H242 H 0.7326 0.1610 0.3027 0.032 Uiso 1 1 calc R . .
C243 C 0.83114(16) 0.16194(17) 0.34401(8) 0.0356(7) Uani 1 1 d D . .
H24A H 0.8363 0.1125 0.3460 0.053 Uiso 1 1 calc R . .
H24B H 0.8436 0.1824 0.3698 0.053 Uiso 1 1 calc R . .
H24C H 0.8702 0.1791 0.3254 0.053 Uiso 1 1 calc R . .
C244 C 0.73330(18) 0.25756(15) 0.32614(8) 0.0362(7) Uani 1 1 d D . .
H24D H 0.7762 0.2754 0.3097 0.054 Uiso 1 1 calc R . .
H24E H 0.7396 0.2780 0.3523 0.054 Uiso 1 1 calc R . .
H24F H 0.6784 0.2687 0.3142 0.054 Uiso 1 1 calc R . .
C245 C 0.66042(18) 0.09279(14) 0.46066(7) 0.0297(6) Uani 1 1 d D . .
H245 H 0.6919 0.1323 0.4724 0.036 Uiso 1 1 calc R . .
C246 C 0.7198(2) 0.03240(16) 0.46169(9) 0.0440(8) Uani 1 1 d D . .
H24G H 0.7365 0.0214 0.4890 0.066 Uiso 1 1 calc R . .
H24H H 0.7690 0.0439 0.4475 0.066 Uiso 1 1 calc R . .
H24I H 0.6919 -0.0069 0.4493 0.066 Uiso 1 1 calc R . .
C247 C 0.5883(2) 0.07893(18) 0.48666(8) 0.0428(8) Uani 1 1 d D . .
H24J H 0.6100 0.0676 0.5132 0.064 Uiso 1 1 calc R . .
H24K H 0.5553 0.0408 0.4759 0.064 Uiso 1 1 calc R . .
H24L H 0.5532 0.1195 0.4876 0.064 Uiso 1 1 calc R . .
C248 C 0.43971(16) 0.11881(14) 0.35006(8) 0.0266(6) Uani 1 1 d D . .
H248 H 0.4364 0.1262 0.3210 0.032 Uiso 1 1 calc R . .
C249 C 0.4054(2) 0.04831(16) 0.35795(10) 0.0461(8) Uani 1 1 d D . .
H24M H 0.3473 0.0459 0.3481 0.069 Uiso 1 1 calc R . .
H24N H 0.4090 0.0395 0.3862 0.069 Uiso 1 1 calc R . .
H24O H 0.4379 0.0142 0.3446 0.069 Uiso 1 1 calc R . .
C250 C 0.38642(19) 0.17278(17) 0.36855(9) 0.0423(8) Uani 1 1 d D . .
H25A H 0.3286 0.1677 0.3586 0.063 Uiso 1 1 calc R . .
H25B H 0.4066 0.2180 0.3618 0.063 Uiso 1 1 calc R . .
H25C H 0.3898 0.1673 0.3971 0.063 Uiso 1 1 calc R . .
C315 C 0.66438(15) 0.13913(12) 0.08640(7) 0.0182(5) Uani 1 1 d D . .
C316 C 0.73274(15) 0.17833(13) 0.07770(7) 0.0197(5) Uani 1 1 d D . .
H316 H 0.7861 0.1670 0.0889 0.024 Uiso 1 1 calc R . .
C317 C 0.72368(15) 0.23397(13) 0.05277(7) 0.0203(5) Uani 1 1 d D . .
C318 C 0.64542(15) 0.25040(13) 0.03678(7) 0.0207(5) Uani 1 1 d D . .
H318 H 0.6390 0.2888 0.0201 0.025 Uiso 1 1 calc R . .
C319 C 0.57625(15) 0.21183(13) 0.04471(7) 0.0201(5) Uani 1 1 d D . .
C320 C 0.58628(15) 0.15661(13) 0.06974(7) 0.0195(5) Uani 1 1 d D . .
H320 H 0.5393 0.1302 0.0756 0.023 Uiso 1 1 calc R . .
C321 C 0.79462(15) 0.27626(13) 0.04040(7) 0.0211(5) Uani 1 1 d D . .
C322 C 0.83172(16) 0.26008(13) 0.00538(7) 0.0236(6) Uani 1 1 d D . .
C323 C 0.89168(16) 0.30421(13) -0.00827(8) 0.0259(6) Uani 1 1 d D . .
H323 H 0.9169 0.2937 -0.0320 0.031 Uiso 1 1 calc R . .
C324 C 0.91536(16) 0.36260(13) 0.01177(8) 0.0263(6) Uani 1 1 d D . .
C325 C 0.87842(16) 0.37670(13) 0.04678(8) 0.0263(6) Uani 1 1 d D . .
H325 H 0.8947 0.4164 0.0610 0.032 Uiso 1 1 calc R . .
C326 C 0.81862(15) 0.33470(13) 0.06157(7) 0.0234(6) Uani 1 1 d D . .
C327 C 0.80745(17) 0.19655(14) -0.01808(7) 0.0282(6) Uani 1 1 d D . .
H327 H 0.7711 0.1683 -0.0018 0.034 Uiso 1 1 calc R . .
C328 C 0.8829(2) 0.15375(16) -0.02722(10) 0.0427(8) Uani 1 1 d D . .
H32A H 0.8646 0.1134 -0.0421 0.064 Uiso 1 1 calc R . .
H32B H 0.9123 0.1398 -0.0027 0.064 Uiso 1 1 calc R . .
H32C H 0.9202 0.1806 -0.0428 0.064 Uiso 1 1 calc R . .
C329 C 0.7581(2) 0.21425(16) -0.05590(8) 0.0402(8) Uani 1 1 d D . .
H32D H 0.7433 0.1724 -0.0702 0.060 Uiso 1 1 calc R . .
H32E H 0.7918 0.2432 -0.0721 0.060 Uiso 1 1 calc R . .
H32F H 0.7075 0.2385 -0.0497 0.060 Uiso 1 1 calc R . .
C330 C 0.98077(17) 0.41160(14) -0.00168(8) 0.0319(7) Uani 1 1 d D . .
H330 H 0.9584 0.4585 0.0018 0.038 Uiso 1 1 calc R . .
C331 C 1.05942(18) 0.40607(16) 0.02519(9) 0.0396(8) Uani 1 1 d D . .
H33A H 1.0452 0.4117 0.0525 0.059 Uiso 1 1 calc R . .
H33B H 1.0987 0.4416 0.0184 0.059 Uiso 1 1 calc R . .
H33C H 1.0848 0.3614 0.0219 0.059 Uiso 1 1 calc R . .
C332 C 0.9998(2) 0.40478(15) -0.04435(9) 0.0413(8) Uani 1 1 d D . .
H33D H 1.0417 0.4384 -0.0507 0.062 Uiso 1 1 calc R . .
H33E H 0.9490 0.4125 -0.0608 0.062 Uiso 1 1 calc R . .
H33F H 1.0209 0.3590 -0.0491 0.062 Uiso 1 1 calc R . .
C333 C 0.78249(16) 0.35222(14) 0.10055(7) 0.0262(6) Uani 1 1 d D . .
H333 H 0.7359 0.3200 0.1047 0.031 Uiso 1 1 calc R . .
C334 C 0.84760(18) 0.34244(16) 0.13411(8) 0.0345(7) Uani 1 1 d D . .
H33G H 0.8234 0.3537 0.1590 0.052 Uiso 1 1 calc R . .
H33H H 0.8950 0.3723 0.1302 0.052 Uiso 1 1 calc R . .
H33I H 0.8662 0.2950 0.1347 0.052 Uiso 1 1 calc R . .
C335 C 0.7472(2) 0.42438(16) 0.10063(9) 0.0408(7) Uani 1 1 d D . .
H33J H 0.7241 0.4336 0.1260 0.061 Uiso 1 1 calc R . .
H33K H 0.7034 0.4287 0.0797 0.061 Uiso 1 1 calc R . .
H33L H 0.7916 0.4570 0.0962 0.061 Uiso 1 1 calc R . .
C336 C 0.49397(15) 0.23163(13) 0.02575(7) 0.0212(5) Uani 1 1 d D . .
C337 C 0.44130(16) 0.27524(14) 0.04523(7) 0.0280(6) Uani 1 1 d D . .
C338 C 0.36652(17) 0.29460(15) 0.02623(8) 0.0322(7) Uani 1 1 d D . .
H338 H 0.3304 0.3238 0.0394 0.039 Uiso 1 1 calc R . .
C339 C 0.34315(16) 0.27251(14) -0.01138(8) 0.0282(6) Uani 1 1 d D . .
C340 C 0.39635(16) 0.22959(13) -0.03005(7) 0.0248(6) Uani 1 1 d D . .
H340 H 0.3808 0.2138 -0.0557 0.030 Uiso 1 1 calc R . .
C341 C 0.47200(15) 0.20896(13) -0.01239(7) 0.0223(6) Uani 1 1 d D . .
C342 C 0.46407(17) 0.30294(16) 0.08619(8) 0.0339(7) Uani 1 1 d D . .
H342 H 0.5224 0.2888 0.0934 0.041 Uiso 1 1 calc R . .
C343 C 0.4086(2) 0.27151(16) 0.11621(8) 0.0423(8) Uani 1 1 d D . .
H34A H 0.4122 0.2219 0.1149 0.063 Uiso 1 1 calc R . .
H34B H 0.3510 0.2857 0.1104 0.063 Uiso 1 1 calc R . .
H34C H 0.4269 0.2868 0.1426 0.063 Uiso 1 1 calc R . .
C344 C 0.4613(2) 0.38000(16) 0.08737(8) 0.0388(7) Uani 1 1 d D . .
H34D H 0.4763 0.3957 0.1141 0.058 Uiso 1 1 calc R . .
H34E H 0.4051 0.3955 0.0795 0.058 Uiso 1 1 calc R . .
H34F H 0.5006 0.3985 0.0693 0.058 Uiso 1 1 calc R . .
C345 C 0.26044(17) 0.29366(15) -0.03121(8) 0.0319(7) Uani 1 1 d D . .
H345 H 0.2591 0.2766 -0.0588 0.038 Uiso 1 1 calc R . .
C346 C 0.18994(17) 0.25952(16) -0.01104(9) 0.0385(7) Uani 1 1 d D . .
H34G H 0.1368 0.2733 -0.0239 0.058 Uiso 1 1 calc R . .
H34H H 0.1917 0.2731 0.0166 0.058 Uiso 1 1 calc R . .
H34I H 0.1958 0.2101 -0.0128 0.058 Uiso 1 1 calc R . .
C347 C 0.25034(18) 0.37046(15) -0.03291(9) 0.0361(7) Uani 1 1 d D . .
H34J H 0.1966 0.3818 -0.0460 0.054 Uiso 1 1 calc R . .
H34K H 0.2950 0.3902 -0.0476 0.054 Uiso 1 1 calc R . .
H34L H 0.2530 0.3889 -0.0062 0.054 Uiso 1 1 calc R . .
C348 C 0.52712(16) 0.16081(14) -0.03409(7) 0.0257(6) Uani 1 1 d D . .
H348 H 0.5845 0.1644 -0.0216 0.031 Uiso 1 1 calc R . .
C349 C 0.49761(19) 0.08735(15) -0.02873(9) 0.0373(7) Uani 1 1 d D . .
H34M H 0.5334 0.0564 -0.0426 0.056 Uiso 1 1 calc R . .
H34N H 0.4402 0.0829 -0.0394 0.056 Uiso 1 1 calc R . .
H34O H 0.5004 0.0760 -0.0008 0.056 Uiso 1 1 calc R . .
C350 C 0.53219(18) 0.17773(16) -0.07762(8) 0.0340(7) Uani 1 1 d D . .
H35A H 0.5686 0.1449 -0.0898 0.051 Uiso 1 1 calc R . .
H35B H 0.5547 0.2236 -0.0804 0.051 Uiso 1 1 calc R . .
H35C H 0.4766 0.1755 -0.0906 0.051 Uiso 1 1 calc R . .
C1S C 0.8384(7) 0.0243(6) 0.0576(4) 0.035(3) Uani 0.289(4) 1 d PDU B 1
H1S1 H 0.8136 0.0315 0.0828 0.052 Uiso 0.289(4) 1 calc PR B 1
H1S2 H 0.7947 0.0241 0.0365 0.052 Uiso 0.289(4) 1 calc PR B 1
H1S3 H 0.8778 0.0609 0.0530 0.052 Uiso 0.289(4) 1 calc PR B 1
C2S C 0.8801(9) -0.0384(6) 0.0582(4) 0.106(4) Uani 0.579(8) 1 d PDU B 1
H2S1 H 0.9207 -0.0381 0.0810 0.127 Uiso 0.579(8) 1 calc PR B 1
H2S2 H 0.8389 -0.0743 0.0631 0.127 Uiso 0.579(8) 1 calc PR B 1
C3S C 0.9215(5) -0.0572(4) 0.0258(2) 0.079(3) Uani 0.579(8) 1 d PDU B 1
H3S1 H 0.9634 -0.0902 0.0363 0.095 Uiso 0.579(8) 1 calc PR B 1
H3S2 H 0.8802 -0.0845 0.0102 0.095 Uiso 0.579(8) 1 calc PR B 1
C4S C 0.9615(6) -0.0225(5) -0.0012(3) 0.064(3) Uani 0.579(8) 1 d PDU . 1
H4S1 H 0.9180 0.0066 -0.0140 0.076 Uiso 0.579(8) 1 calc PR B 1
H4S2 H 0.9740 -0.0573 -0.0210 0.076 Uiso 0.579(8) 1 calc PR B 1
C1T C 0.8296(16) -0.0732(11) 0.0474(9) 0.102(8) Uani 0.211(4) 1 d PDU B 2
H1T1 H 0.7785 -0.0828 0.0607 0.152 Uiso 0.211(4) 1 calc PR B 2
H1T2 H 0.8724 -0.1062 0.0558 0.152 Uiso 0.211(4) 1 calc PR B 2
H1T3 H 0.8185 -0.0766 0.0190 0.152 Uiso 0.211(4) 1 calc PR B 2
C2T C 0.8573(12) -0.0071(10) 0.0570(6) 0.121(7) Uani 0.421(8) 1 d PDU B 2
H2T1 H 0.8256 0.0265 0.0407 0.145 Uiso 0.421(8) 1 calc PR B 2
H2T2 H 0.8479 0.0025 0.0849 0.145 Uiso 0.421(8) 1 calc PR B 2
C3T C 0.9424(9) -0.0013(9) 0.0506(4) 0.114(5) Uani 0.421(8) 1 d PDU B 2
H3T1 H 0.9603 0.0426 0.0624 0.137 Uiso 0.421(8) 1 calc PR B 2
H3T2 H 0.9703 -0.0371 0.0668 0.137 Uiso 0.421(8) 1 calc PR B 2
C4T C 0.9756(11) -0.0042(8) 0.0161(5) 0.083(4) Uani 0.421(8) 1 d PDU . 2
H4T1 H 0.9227 0.0051 0.0010 0.100 Uiso 0.421(8) 1 calc PR B 2
H4T2 H 0.9790 -0.0544 0.0158 0.100 Uiso 0.421(8) 1 calc PR B 2
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_3
N1 Mo1 N2 119.31(8) .
N1 Mo1 N3 115.51(8) .
N2 Mo1 N3 115.22(8) .
N1 Mo1 C1 99.91(9) .
N2 Mo1 C1 102.74(9) .
N3 Mo1 C1 99.13(9) .
N1 Mo1 N4 79.57(8) .
N2 Mo1 N4 78.93(8) .
N3 Mo1 N4 79.65(8) .
C1 Mo1 N4 178.25(9) .
C2 C1 Mo1 120.91(17) .
C115 N1 C3 112.17(18) .
C115 N1 Mo1 127.20(15) .
C3 N1 Mo1 118.27(15) .
C215 N2 C5 111.66(18) .
C215 N2 Mo1 127.92(15) .
C5 N2 Mo1 118.42(15) .
C315 N3 C7 113.29(18) .
C315 N3 Mo1 127.02(16) .
C7 N3 Mo1 117.33(15) .
C6 N4 C4 112.48(19) .
C6 N4 C8 112.47(19) .
C4 N4 C8 112.59(19) .
C6 N4 Mo1 107.18(15) .
C4 N4 Mo1 105.86(14) .
C8 N4 Mo1 105.64(14) .
N1 C3 C4 110.1(2) .
N4 C4 C3 109.9(2) .
N2 C5 C6 109.4(2) .
N4 C6 C5 109.5(2) .
N3 C7 C8 109.4(2) .
N4 C8 C7 109.2(2) .
C116 C115 C120 119.0(2) .
C116 C115 N1 120.1(2) .
C120 C115 N1 120.9(2) .
C115 C116 C117 121.0(2) .
C118 C117 C116 118.8(2) .
C118 C117 C121 119.2(2) .
C116 C117 C121 121.9(2) .
C117 C118 C119 121.7(2) .
C120 C119 C118 118.4(2) .
C120 C119 C136 122.9(2) .
C118 C119 C136 118.7(2) .
C119 C120 C115 121.2(2) .
C126 C121 C122 120.3(2) .
C126 C121 C117 120.2(2) .
C122 C121 C117 119.4(2) .
C123 C122 C121 119.2(2) .
C123 C122 C127 118.5(2) .
C121 C122 C127 122.3(2) .
C124 C123 C122 121.7(2) .
C123 C124 C125 118.7(2) .
C123 C124 C130 120.1(2) .
C125 C124 C130 121.2(2) .
C124 C125 C126 121.7(2) .
C121 C126 C125 118.4(2) .
C121 C126 C133 121.4(2) .
C125 C126 C133 120.3(2) .
C122 C127 C129 111.1(2) .
C122 C127 C128 112.1(3) .
C129 C127 C128 110.6(2) .
C131 C130 C132 112.1(3) .
C131 C130 C124 110.8(2) .
C132 C130 C124 111.8(2) .
C135 C133 C126 113.7(2) .
C135 C133 C134 109.3(2) .
C126 C133 C134 111.6(2) .
C141 C136 C137 119.6(2) .
C141 C136 C119 119.4(2) .
C137 C136 C119 120.8(2) .
C138 C137 C136 118.5(3) .
C138 C137 C142 119.2(2) .
C136 C137 C142 122.2(2) .
C139 C138 C137 122.9(3) .
C138 C139 C140 117.4(3) .
C138 C139 C145 121.1(3) .
C140 C139 C145 121.5(3) .
C139 C140 C141 122.1(3) .
C140 C141 C136 119.4(2) .
C140 C141 C148 118.5(2) .
C136 C141 C148 122.1(2) .
C137 C142 C144 112.7(2) .
C137 C142 C143 110.6(2) .
C144 C142 C143 110.0(2) .
C147 C145 C146 119.7(13) .
C147 C145 C46A 126.1(13) .
C146 C145 C46A 11(3) .
C147 C145 C139 112.0(5) .
C146 C145 C139 114.4(18) .
C46A C145 C139 114.7(16) .
C147 C145 C47A 41.7(5) .
C146 C145 C47A 90.8(13) .
C46A C145 C47A 101.0(11) .
C139 C145 C47A 103.8(4) .
C149 C148 C150 111.0(3) .
C149 C148 C141 110.7(2) .
C150 C148 C141 112.2(2) .
C216 C215 C220 118.9(2) .
C216 C215 N2 120.7(2) .
C220 C215 N2 120.3(2) .
C215 C216 C217 120.8(2) .
C218 C217 C216 119.1(2) .
C218 C217 C221 121.1(2) .
C216 C217 C221 119.7(2) .
C219 C218 C217 120.9(2) .
C220 C219 C218 118.8(2) .
C220 C219 C236 118.5(2) .
C218 C219 C236 122.7(2) .
C219 C220 C215 121.4(2) .
C226 C221 C222 119.8(2) .
C226 C221 C217 120.8(2) .
C222 C221 C217 119.4(2) .
C223 C222 C221 119.0(2) .
C223 C222 C227 119.8(2) .
C221 C222 C227 121.2(2) .
C224 C223 C222 122.2(2) .
C223 C224 C225 118.0(2) .
C223 C224 C230 121.4(2) .
C225 C224 C230 120.6(2) .
C224 C225 C226 122.2(2) .
C225 C226 C221 118.8(2) .
C225 C226 C233 120.4(2) .
C221 C226 C233 120.7(2) .
C228 C227 C229 111.8(2) .
C228 C227 C222 111.2(2) .
C229 C227 C222 111.8(2) .
C232 C230 C224 112.9(2) .
C232 C230 C231 109.6(2) .
C224 C230 C231 111.5(2) .
C226 C233 C235 112.9(2) .
C226 C233 C234 110.6(2) .
C235 C233 C234 110.7(2) .
C241 C236 C237 119.4(2) .
C241 C236 C219 120.1(2) .
C237 C236 C219 120.5(2) .
C238 C237 C236 118.9(2) .
C238 C237 C242 120.7(2) .
C236 C237 C242 120.4(2) .
C239 C238 C237 122.7(2) .
C240 C239 C238 117.6(2) .
C240 C239 C245 123.4(2) .
C238 C239 C245 119.0(2) .
C239 C240 C241 122.5(2) .
C240 C241 C236 119.0(2) .
C240 C241 C248 119.0(2) .
C236 C241 C248 122.0(2) .
C237 C242 C244 109.9(2) .
C237 C242 C243 114.2(2) .
C244 C242 C243 110.1(2) .
C239 C245 C246 111.0(2) .
C239 C245 C247 114.2(2) .
C246 C245 C247 110.2(2) .
C249 C248 C241 111.8(2) .
C249 C248 C250 110.1(2) .
C241 C248 C250 111.0(2) .
C316 C315 C320 119.0(2) .
C316 C315 N3 120.3(2) .
C320 C315 N3 120.7(2) .
C317 C316 C315 120.7(2) .
C318 C317 C316 119.2(2) .
C318 C317 C321 117.0(2) .
C316 C317 C321 123.7(2) .
C317 C318 C319 121.3(2) .
C320 C319 C318 118.7(2) .
C320 C319 C336 122.8(2) .
C318 C319 C336 118.5(2) .
C319 C320 C315 121.1(2) .
C326 C321 C322 120.5(2) .
C326 C321 C317 120.3(2) .
C322 C321 C317 118.9(2) .
C323 C322 C321 118.6(2) .
C323 C322 C327 119.8(2) .
C321 C322 C327 121.7(2) .
C324 C323 C322 121.9(2) .
C323 C324 C325 118.1(2) .
C323 C324 C330 123.8(2) .
C325 C324 C330 118.0(2) .
C326 C325 C324 122.2(2) .
C325 C326 C321 118.6(2) .
C325 C326 C333 119.4(2) .
C321 C326 C333 121.9(2) .
C329 C327 C322 111.5(2) .
C329 C327 C328 109.8(2) .
C322 C327 C328 112.1(2) .
C332 C330 C324 114.6(2) .
C332 C330 C331 111.5(2) .
C324 C330 C331 109.9(2) .
C326 C333 C334 110.3(2) .
C326 C333 C335 111.9(2) .
C334 C333 C335 110.9(2) .
C337 C336 C341 120.4(2) .
C337 C336 C319 120.1(2) .
C341 C336 C319 119.4(2) .
C338 C337 C336 118.6(2) .
C338 C337 C342 119.2(2) .
C336 C337 C342 122.1(2) .
C339 C338 C337 122.0(3) .
C340 C339 C338 118.2(2) .
C340 C339 C345 120.9(2) .
C338 C339 C345 120.9(2) .
C339 C340 C341 122.0(2) .
C340 C341 C336 118.7(2) .
C340 C341 C348 119.5(2) .
C336 C341 C348 121.7(2) .
C344 C342 C337 112.0(2) .
C344 C342 C343 111.5(2) .
C337 C342 C343 110.5(2) .
C346 C345 C339 109.8(2) .
C346 C345 C347 112.1(2) .
C339 C345 C347 112.2(2) .
C341 C348 C350 113.7(2) .
C341 C348 C349 109.6(2) .
C350 C348 C349 110.7(2) .
C3S C2S C1S 118.6(11) .
C4S C3S C2S 133.7(9) .
C3S C4S C4S 132.8(11) 3_755
C3T C2T C1T 109.8(16) .
C4T C3T C2T 125.6(14) .
C3T C4T C4T 166(2) 3_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 N1 1.9804(19) .
Mo1 N2 1.9826(19) .
Mo1 N3 1.9828(18) .
Mo1 C1 2.179(3) .
Mo1 N4 2.276(2) .
C1 C2 1.514(3) .
N1 C115 1.438(3) .
N1 C3 1.471(3) .
N2 C215 1.427(3) .
N2 C5 1.479(3) .
N3 C315 1.426(3) .
N3 C7 1.475(3) .
N4 C6 1.478(3) .
N4 C4 1.480(3) .
N4 C8 1.481(3) .
C3 C4 1.519(3) .
C5 C6 1.515(3) .
C7 C8 1.515(4) .
C115 C116 1.385(3) .
C115 C120 1.403(3) .
C116 C117 1.398(3) .
C117 C118 1.386(3) .
C117 C121 1.498(3) .
C118 C119 1.395(3) .
C119 C120 1.390(3) .
C119 C136 1.505(3) .
C121 C126 1.400(3) .
C121 C122 1.403(3) .
C122 C123 1.395(4) .
C122 C127 1.522(4) .
C123 C124 1.371(4) .
C124 C125 1.394(4) .
C124 C130 1.528(3) .
C125 C126 1.402(3) .
C126 C133 1.522(3) .
C127 C129 1.522(4) .
C127 C128 1.531(4) .
C130 C131 1.516(4) .
C130 C132 1.517(4) .
C133 C135 1.521(4) .
C133 C134 1.533(4) .
C136 C141 1.397(4) .
C136 C137 1.405(4) .
C137 C138 1.395(4) .
C137 C142 1.521(4) .
C138 C139 1.381(4) .
C139 C140 1.387(4) .
C139 C145 1.540(4) .
C140 C141 1.394(4) .
C141 C148 1.522(4) .
C142 C144 1.526(4) .
C142 C143 1.526(4) .
C145 C147 1.367(8) .
C145 C146 1.500(12) .
C145 C46A 1.509(10) .
C145 C47A 1.718(9) .
C148 C149 1.515(4) .
C148 C150 1.516(4) .
C215 C216 1.392(3) .
C215 C220 1.395(3) .
C216 C217 1.398(3) .
C217 C218 1.397(3) .
C217 C221 1.501(3) .
C218 C219 1.394(3) .
C219 C220 1.393(3) .
C219 C236 1.501(3) .
C221 C226 1.405(3) .
C221 C222 1.409(3) .
C222 C223 1.395(3) .
C222 C227 1.528(3) .
C223 C224 1.386(3) .
C224 C225 1.386(3) .
C224 C230 1.529(3) .
C225 C226 1.400(3) .
C226 C233 1.520(3) .
C227 C228 1.523(4) .
C227 C229 1.527(4) .
C230 C232 1.527(3) .
C230 C231 1.536(3) .
C233 C235 1.528(4) .
C233 C234 1.530(3) .
C236 C241 1.408(3) .
C236 C237 1.413(3) .
C237 C238 1.392(3) .
C237 C242 1.528(3) .
C238 C239 1.389(4) .
C239 C240 1.380(4) .
C239 C245 1.522(3) .
C240 C241 1.401(3) .
C241 C248 1.524(3) .
C242 C244 1.529(4) .
C242 C243 1.535(4) .
C245 C246 1.526(4) .
C245 C247 1.527(4) .
C248 C249 1.524(4) .
C248 C250 1.525(4) .
C315 C316 1.392(3) .
C315 C320 1.397(3) .
C316 C317 1.390(3) .
C317 C318 1.386(3) .
C317 C321 1.495(3) .
C318 C319 1.389(3) .
C319 C320 1.387(3) .
C319 C336 1.497(3) .
C321 C326 1.402(3) .
C321 C322 1.403(3) .
C322 C323 1.399(3) .
C322 C327 1.525(4) .
C323 C324 1.381(4) .
C324 C325 1.393(4) .
C324 C330 1.520(3) .
C325 C326 1.387(3) .
C326 C333 1.522(3) .
C327 C329 1.520(4) .
C327 C328 1.527(4) .
C330 C332 1.512(4) .
C330 C331 1.529(4) .
C333 C334 1.524(4) .
C333 C335 1.530(4) .
C336 C337 1.402(3) .
C336 C341 1.404(3) .
C337 C338 1.392(4) .
C337 C342 1.527(3) .
C338 C339 1.389(4) .
C339 C340 1.385(4) .
C339 C345 1.521(3) .
C340 C341 1.392(3) .
C341 C348 1.520(3) .
C342 C344 1.519(4) .
C342 C343 1.529(4) .
C345 C346 1.519(4) .
C345 C347 1.522(4) .
C348 C350 1.530(3) .
C348 C349 1.537(4) .
C1S C2S 1.405(12) .
C2S C3S 1.374(11) .
C3S C4S 1.342(10) .
C4S C4S 1.526(19) 3_755
C1T C2T 1.410(15) .
C2T C3T 1.406(13) .
C3T C4T 1.322(13) .
C4T C4T 1.40(3) 3_755
