#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:35:37 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179068 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/30/4303093.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_4303093
loop_
_publ_author_name
'Treffly B. Ditri'
'Brian J. Fox'
'Curtis E. Moore'
'Arnold L. Rheingold'
'Joshua S. Figueroa'
_publ_section_title
;
Effective Control of Ligation and Geometric Isomerism: Direct Comparison of
Steric Properties Associated with Bis-mesityl and
Bis-diisopropylphenyl m-Terphenyl Isocyanides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8362
_journal_page_last               8375
_journal_paper_doi               10.1021/ic9010828
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C77 H98 Mo N2 O6'
_chemical_formula_weight         1243.51
_chemical_name_common            mer,trans-(THF)Mo(CO)3(CNArDipp2)2
_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                 107.81(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.950(9)
_cell_length_b                   17.551(9)
_cell_length_c                   25.085(13)
_cell_measurement_reflns_used    7038
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.83
_cell_measurement_theta_min      2.47
_cell_volume                     7105(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0837
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            66591
_diffrn_reflns_theta_full        25.57
_diffrn_reflns_theta_max         25.57
_diffrn_reflns_theta_min         1.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.9768
_exptl_absorpt_correction_T_min  0.9544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1101
_refine_ls_number_reflns         13107
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0182P)²+6.6630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                9918
_reflns_number_total             13107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9010828_si_002_11.cif
_cod_data_source_block           jfig201
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        7104.9(11)
_cod_database_code               4303093
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
C1 C 0.4313(2) 0.18940(18) 0.74004(16) 0.0299(8) Uani 1 1 d . H .
C2 C 0.5313(2) 0.0776(2) 0.72833(17) 0.0365(9) Uani 1 1 d . H .
C4 C 0.35889(19) 0.06450(18) 0.66652(13) 0.0225(7) Uani 1 1 d . H .
C5 C 0.54286(18) 0.22786(18) 0.67712(13) 0.0219(7) Uani 1 1 d . H .
C6 C 0.24226(18) -0.02984(17) 0.66431(13) 0.0215(7) Uani 1 1 d . H .
C7 C 0.25941(19) -0.09059(17) 0.70272(13) 0.0240(7) Uani 1 1 d . . .
C8 C 0.19425(19) -0.13925(19) 0.70229(14) 0.0280(7) Uani 1 1 d . . .
H8 H 0.2036 -0.1798 0.7273 0.034 Uiso 1 1 calc R . .
C9 C 0.1157(2) -0.12796(18) 0.66504(15) 0.0309(8) Uani 1 1 d . . .
H9 H 0.0730 -0.1613 0.6650 0.037 Uiso 1 1 calc R . .
C10 C 0.10044(19) -0.06713(18) 0.62789(14) 0.0269(7) Uani 1 1 d . . .
H10 H 0.0473 -0.0599 0.6034 0.032 Uiso 1 1 calc R . .
C11 C 0.16339(19) -0.01659(17) 0.62663(13) 0.0219(7) Uani 1 1 d . . .
C12 C 0.34402(19) -0.10213(18) 0.74346(14) 0.0259(7) Uani 1 1 d . . .
C13 C 0.3618(2) -0.07479(19) 0.79874(15) 0.0306(8) Uani 1 1 d . . .
C14 C 0.4400(2) -0.0893(2) 0.83643(16) 0.0421(10) Uani 1 1 d . . .
H14 H 0.4524 -0.0722 0.8732 0.051 Uiso 1 1 calc R . .
C15 C 0.4988(2) -0.1287(2) 0.82002(17) 0.0464(10) Uani 1 1 d . . .
H15 H 0.5506 -0.1381 0.8457 0.056 Uiso 1 1 calc R . .
C16 C 0.4815(2) -0.1544(2) 0.76570(16) 0.0400(9) Uani 1 1 d . . .
H16 H 0.5219 -0.1809 0.7552 0.048 Uiso 1 1 calc R . .
C17 C 0.40445(19) -0.14149(19) 0.72618(14) 0.0301(8) Uani 1 1 d . B .
C33 C 0.1609(2) -0.0410(2) 0.51015(15) 0.0318(8) Uani 1 1 d . . .
H33 H 0.1563 -0.0789 0.5377 0.038 Uiso 1 1 calc R . .
C18 C 0.2989(2) -0.0281(2) 0.81690(15) 0.0374(9) Uani 1 1 d . . .
H18 H 0.2437 -0.0414 0.7921 0.045 Uiso 1 1 calc R . .
C19 C 0.2999(3) -0.0445(3) 0.87711(18) 0.0613(13) Uani 1 1 d . . .
H19A H 0.2589 -0.0137 0.8860 0.092 Uiso 1 1 calc R . .
H19B H 0.3537 -0.0328 0.9024 0.092 Uiso 1 1 calc R . .
H19C H 0.2879 -0.0974 0.8806 0.092 Uiso 1 1 calc R . .
C20 C 0.3118(3) 0.0572(2) 0.80968(17) 0.0512(11) Uani 1 1 d . . .
H20A H 0.2714 0.0857 0.8210 0.077 Uiso 1 1 calc R . .
H20B H 0.3058 0.0678 0.7711 0.077 Uiso 1 1 calc R . .
H20C H 0.3664 0.0716 0.8324 0.077 Uiso 1 1 calc R . .
C21 C 0.3877(2) -0.1706(2) 0.66667(16) 0.0368(9) Uani 1 1 d . . .
H21 H 0.3474 -0.1361 0.6419 0.044 Uiso 1 1 calc R A 1
C22 C 0.3483(14) -0.2520(9) 0.6592(7) 0.045(4) Uani 0.47(3) 1 d P B 1
H22A H 0.3385 -0.2685 0.6212 0.068 Uiso 0.47(3) 1 calc PR B 1
H22B H 0.2968 -0.2506 0.6677 0.068 Uiso 0.47(3) 1 calc PR B 1
H22C H 0.3855 -0.2869 0.6841 0.068 Uiso 0.47(3) 1 calc PR B 1
C22B C 0.3925(17) -0.2566(8) 0.6654(6) 0.059(4) Uani 0.53(3) 1 d P B 2
H22D H 0.3816 -0.2735 0.6275 0.089 Uiso 0.53(3) 1 calc PR B 2
H22E H 0.3521 -0.2781 0.6808 0.089 Uiso 0.53(3) 1 calc PR B 2
H22F H 0.4469 -0.2729 0.6873 0.089 Uiso 0.53(3) 1 calc PR B 2
C23 C 0.4648(9) -0.1703(15) 0.6477(6) 0.056(4) Uani 0.47(3) 1 d P B 1
H23A H 0.4511 -0.1889 0.6100 0.084 Uiso 0.47(3) 1 calc PR B 1
H23B H 0.5063 -0.2025 0.6719 0.084 Uiso 0.47(3) 1 calc PR B 1
H23C H 0.4858 -0.1192 0.6493 0.084 Uiso 0.47(3) 1 calc PR B 1
C23B C 0.4487(11) -0.1326(12) 0.6370(7) 0.059(4) Uani 0.53(3) 1 d P B 2
H23D H 0.4365 -0.1519 0.5996 0.089 Uiso 0.53(3) 1 calc PR B 2
H23E H 0.5049 -0.1447 0.6578 0.089 Uiso 0.53(3) 1 calc PR B 2
H23F H 0.4414 -0.0783 0.6359 0.089 Uiso 0.53(3) 1 calc PR B 2
C24 C 0.14584(18) 0.04900(18) 0.58624(14) 0.0240(7) Uani 1 1 d . . .
C25 C 0.1326(2) 0.12182(18) 0.60546(15) 0.0292(8) Uani 1 1 d . . .
C26 C 0.1109(3) 0.1809(2) 0.56643(17) 0.0480(11) Uani 1 1 d . . .
H26 H 0.1011 0.2292 0.5783 0.058 Uiso 1 1 calc R . .
C27 C 0.1035(3) 0.1694(2) 0.51094(19) 0.0615(13) Uani 1 1 d . . .
H27 H 0.0883 0.2095 0.4856 0.074 Uiso 1 1 calc R . .
C28 C 0.1189(3) 0.0975(2) 0.49250(17) 0.0481(11) Uani 1 1 d . . .
H28 H 0.1146 0.0902 0.4550 0.058 Uiso 1 1 calc R . .
C29 C 0.1408(2) 0.03621(19) 0.52990(14) 0.0289(8) Uani 1 1 d . . .
C30 C 0.13965(19) 0.13641(19) 0.66685(14) 0.0295(8) Uani 1 1 d . . .
H30 H 0.1681 0.0926 0.6885 0.035 Uiso 1 1 calc R . .
C31 C 0.0540(2) 0.1418(3) 0.67491(17) 0.0485(10) Uani 1 1 d . . .
H31A H 0.0600 0.1504 0.7137 0.073 Uiso 1 1 calc R . .
H31B H 0.0244 0.0950 0.6630 0.073 Uiso 1 1 calc R . .
H31C H 0.0237 0.1832 0.6530 0.073 Uiso 1 1 calc R . .
C32 C 0.1908(2) 0.2076(2) 0.69058(17) 0.0440(10) Uani 1 1 d . . .
H32A H 0.1937 0.2139 0.7292 0.066 Uiso 1 1 calc R . .
H32B H 0.1649 0.2516 0.6696 0.066 Uiso 1 1 calc R . .
H32C H 0.2457 0.2020 0.6878 0.066 Uiso 1 1 calc R . .
C36 C 0.65112(19) 0.33077(17) 0.67854(13) 0.0224(7) Uani 1 1 d . C .
C41 C 0.72971(19) 0.32633(18) 0.71816(14) 0.0261(7) Uani 1 1 d . C .
C40 C 0.7874(2) 0.3820(2) 0.71569(16) 0.0359(9) Uani 1 1 d . . .
H40 H 0.8400 0.3812 0.7417 0.043 Uiso 1 1 calc R . .
C39 C 0.7677(2) 0.4382(2) 0.67524(17) 0.0426(10) Uani 1 1 d . . .
H39 H 0.8072 0.4745 0.6742 0.051 Uiso 1 1 calc R . .
C38 C 0.6901(2) 0.4408(2) 0.63639(15) 0.0349(9) Uani 1 1 d . . .
H38 H 0.6779 0.4785 0.6090 0.042 Uiso 1 1 calc R . .
C37 C 0.62942(19) 0.38774(18) 0.63756(14) 0.0251(7) Uani 1 1 d . C .
C35 C 0.2505(2) -0.0427(2) 0.50823(19) 0.0532(12) Uani 1 1 d . . .
H35A H 0.2622 -0.0919 0.4957 0.080 Uiso 1 1 calc R . .
H35B H 0.2877 -0.0329 0.5450 0.080 Uiso 1 1 calc R . .
H35C H 0.2576 -0.0044 0.4828 0.080 Uiso 1 1 calc R . .
C42 C 0.7518(2) 0.26499(19) 0.76197(15) 0.0317(8) Uani 1 1 d . . .
C43 C 0.7381(9) 0.2808(11) 0.8198(7) 0.033(3) Uani 0.490(7) 1 d P C 1
C43B C 0.7663(8) 0.2837(9) 0.8141(7) 0.029(3) Uani 0.510(7) 1 d P C 2
C44 C 0.7613(8) 0.2230(10) 0.8605(7) 0.036(3) Uani 0.490(7) 1 d P C 1
H44 H 0.7559 0.2313 0.8958 0.043 Uiso 0.490(7) 1 calc PR C 1
C44B C 0.7937(8) 0.2286(10) 0.8557(7) 0.040(3) Uani 0.510(7) 1 d P C 2
H44B H 0.8014 0.2413 0.8930 0.048 Uiso 0.510(7) 1 calc PR C 2
C45 C 0.791(2) 0.157(3) 0.8492(19) 0.048(6) Uani 0.490(7) 1 d P C 1
H45 H 0.8079 0.1206 0.8775 0.058 Uiso 0.490(7) 1 calc PR C 1
C45B C 0.810(2) 0.154(2) 0.8414(16) 0.040(5) Uani 0.510(7) 1 d P C 2
H45B H 0.8292 0.1170 0.8691 0.048 Uiso 0.510(7) 1 calc PR C 2
C46 C 0.7975(2) 0.1374(2) 0.7912(2) 0.0468(10) Uani 1 1 d . . .
H46 H 0.8173 0.0902 0.7843 0.056 Uiso 1 1 calc R C 1
C47 C 0.7734(2) 0.19188(19) 0.74859(16) 0.0339(9) Uani 1 1 d . C .
C48 C 0.6997(7) 0.3546(6) 0.8306(4) 0.031(2) Uani 0.490(7) 1 d P C 1
H48 H 0.6922 0.3874 0.7978 0.037 Uiso 0.490(7) 1 calc PR C 1
C48B C 0.7463(7) 0.3638(5) 0.8331(4) 0.037(2) Uani 0.510(7) 1 d P C 2
H48B H 0.7460 0.3997 0.8032 0.044 Uiso 0.510(7) 1 calc PR C 2
C49 C 0.6136(6) 0.3395(6) 0.8369(4) 0.046(3) Uani 0.490(7) 1 d P C 1
H49A H 0.5897 0.3867 0.8438 0.069 Uiso 0.490(7) 1 calc PR C 1
H49B H 0.6189 0.3055 0.8678 0.069 Uiso 0.490(7) 1 calc PR C 1
H49C H 0.5784 0.3168 0.8032 0.069 Uiso 0.490(7) 1 calc PR C 1
C49B C 0.6580(7) 0.3622(8) 0.8381(5) 0.062(3) Uani 0.510(7) 1 d P C 2
H49D H 0.6443 0.4117 0.8491 0.092 Uiso 0.510(7) 1 calc PR C 2
H49E H 0.6553 0.3253 0.8657 0.092 Uiso 0.510(7) 1 calc PR C 2
H49F H 0.6194 0.3487 0.8026 0.092 Uiso 0.510(7) 1 calc PR C 2
C50 C 0.7566(6) 0.3954(6) 0.8805(4) 0.048(3) Uani 0.490(7) 1 d P C 1
H50A H 0.7314 0.4423 0.8864 0.072 Uiso 0.490(7) 1 calc PR C 1
H50B H 0.8083 0.4061 0.8737 0.072 Uiso 0.490(7) 1 calc PR C 1
H50C H 0.7664 0.3637 0.9131 0.072 Uiso 0.490(7) 1 calc PR C 1
C50B C 0.8097(7) 0.3929(5) 0.8867(4) 0.045(2) Uani 0.510(7) 1 d P C 2
H50A H 0.7932 0.4424 0.8957 0.068 Uiso 0.510(7) 1 calc PR C 2
H50B H 0.8631 0.3963 0.8811 0.068 Uiso 0.510(7) 1 calc PR C 2
H50C H 0.8124 0.3583 0.9169 0.068 Uiso 0.510(7) 1 calc PR C 2
C51 C 0.7715(3) 0.1714(2) 0.68891(18) 0.0458(11) Uani 1 1 d . . .
H51 H 0.7289 0.2041 0.6642 0.055 Uiso 1 1 calc R C 1
C34 C 0.1007(2) -0.0644(2) 0.45316(16) 0.0492(11) Uani 1 1 d . . .
H34A H 0.1160 -0.1136 0.4429 0.074 Uiso 1 1 calc R . .
H34B H 0.1032 -0.0277 0.4253 0.074 Uiso 1 1 calc R . .
H34C H 0.0454 -0.0664 0.4557 0.074 Uiso 1 1 calc R . .
C52 C 0.7412(14) 0.0866(13) 0.6733(11) 0.070(6) Uani 0.490(7) 1 d P C 1
H52A H 0.7400 0.0761 0.6355 0.105 Uiso 0.490(7) 1 calc PR C 1
H52B H 0.6866 0.0804 0.6766 0.105 Uiso 0.490(7) 1 calc PR C 1
H52C H 0.7786 0.0520 0.6983 0.105 Uiso 0.490(7) 1 calc PR C 1
C52B C 0.7175(11) 0.1072(11) 0.6638(9) 0.047(4) Uani 0.510(7) 1 d P C 2
H52D H 0.6617 0.1184 0.6630 0.071 Uiso 0.510(7) 1 calc PR C 2
H52E H 0.7362 0.0621 0.6857 0.071 Uiso 0.510(7) 1 calc PR C 2
H52F H 0.7191 0.0991 0.6263 0.071 Uiso 0.510(7) 1 calc PR C 2
C53 C 0.8469(15) 0.1890(10) 0.6768(12) 0.088(7) Uani 0.490(7) 1 d P C 1
H53A H 0.8412 0.1757 0.6387 0.133 Uiso 0.490(7) 1 calc PR C 1
H53B H 0.8917 0.1605 0.7015 0.133 Uiso 0.490(7) 1 calc PR C 1
H53C H 0.8583 0.2425 0.6823 0.133 Uiso 0.490(7) 1 calc PR C 1
C53B C 0.8629(13) 0.1525(9) 0.6884(13) 0.100(9) Uani 0.510(7) 1 d P C 2
H53D H 0.8985 0.1951 0.7031 0.149 Uiso 0.510(7) 1 calc PR C 2
H53E H 0.8625 0.1426 0.6507 0.149 Uiso 0.510(7) 1 calc PR C 2
H53F H 0.8830 0.1083 0.7111 0.149 Uiso 0.510(7) 1 calc PR C 2
C54 C 0.5457(2) 0.39217(19) 0.59524(14) 0.0293(8) Uani 1 1 d . . .
C55 C 0.4734(6) 0.4192(5) 0.6105(4) 0.030(2) Uani 0.490(7) 1 d P C 1
C55B C 0.4951(5) 0.4518(5) 0.6029(4) 0.030(2) Uani 0.510(7) 1 d P C 2
C56 C 0.3961(5) 0.4173(5) 0.5703(3) 0.041(2) Uani 0.490(7) 1 d P C 1
H56 H 0.3508 0.4379 0.5787 0.049 Uiso 0.490(7) 1 calc PR C 1
C56B C 0.4229(4) 0.4669(4) 0.5587(3) 0.037(2) Uani 0.510(7) 1 d P C 2
H56B H 0.3865 0.5044 0.5629 0.044 Uiso 0.510(7) 1 calc PR C 2
C57 C 0.3852(6) 0.3855(6) 0.5180(4) 0.042(2) Uani 0.490(7) 1 d P C 1
H57 H 0.3322 0.3795 0.4930 0.051 Uiso 0.490(7) 1 calc PR C 1
C57B C 0.4052(5) 0.4266(6) 0.5088(4) 0.040(2) Uani 0.510(7) 1 d P C 2
H57B H 0.3605 0.4412 0.4785 0.048 Uiso 0.510(7) 1 calc PR C 2
C58 C 0.4548(2) 0.3626(3) 0.50322(16) 0.0477(10) Uani 1 1 d . . .
H58 H 0.4500 0.3529 0.4659 0.057 Uiso 1 1 calc R C 1
C59 C 0.5301(2) 0.3545(2) 0.54363(14) 0.0330(8) Uani 1 1 d . C .
C60 C 0.4865(6) 0.4552(7) 0.6688(4) 0.035(2) Uani 0.490(7) 1 d P C 1
H60 H 0.5452 0.4506 0.6904 0.041 Uiso 0.490(7) 1 calc PR C 1
C60B C 0.5116(5) 0.4944(5) 0.6582(4) 0.038(2) Uani 0.510(7) 1 d P C 2
H60B H 0.5719 0.4950 0.6756 0.045 Uiso 0.510(7) 1 calc PR C 2
C61 C 0.4346(6) 0.4108(6) 0.7003(4) 0.043(2) Uani 0.490(7) 1 d P C 1
H61A H 0.4512 0.3583 0.7038 0.064 Uiso 0.490(7) 1 calc PR C 1
H61B H 0.3768 0.4144 0.6795 0.064 Uiso 0.490(7) 1 calc PR C 1
H61C H 0.4438 0.4324 0.7368 0.064 Uiso 0.490(7) 1 calc PR C 1
C61B C 0.4751(7) 0.4488(6) 0.6978(4) 0.046(3) Uani 0.510(7) 1 d P C 2
H61D H 0.4860 0.4752 0.7328 0.069 Uiso 0.510(7) 1 calc PR C 2
H61E H 0.5001 0.3992 0.7042 0.069 Uiso 0.510(7) 1 calc PR C 2
H61F H 0.4163 0.4435 0.6810 0.069 Uiso 0.510(7) 1 calc PR C 2
C62 C 0.4639(8) 0.5391(6) 0.6638(5) 0.057(3) Uani 0.490(7) 1 d P C 1
H62A H 0.4976 0.5653 0.6452 0.086 Uiso 0.490(7) 1 calc PR C 1
H62B H 0.4731 0.5603 0.7005 0.086 Uiso 0.490(7) 1 calc PR C 1
H62C H 0.4065 0.5447 0.6426 0.086 Uiso 0.490(7) 1 calc PR C 1
C62B C 0.4836(6) 0.5767(6) 0.6530(5) 0.055(3) Uani 0.510(7) 1 d P C 2
H62D H 0.4955 0.5988 0.6896 0.082 Uiso 0.510(7) 1 calc PR C 2
H62E H 0.4250 0.5790 0.6344 0.082 Uiso 0.510(7) 1 calc PR C 2
H62F H 0.5124 0.6045 0.6317 0.082 Uiso 0.510(7) 1 calc PR C 2
C63 C 0.6022(8) 0.3239(7) 0.5257(5) 0.042(3) Uani 0.490(7) 1 d P C 1
H63 H 0.6525 0.3301 0.5576 0.051 Uiso 0.490(7) 1 calc PR C 1
C63B C 0.5890(7) 0.2907(6) 0.5368(4) 0.035(2) Uani 0.510(7) 1 d P C 2
H63B H 0.6308 0.2823 0.5732 0.042 Uiso 0.510(7) 1 calc PR C 2
C64 C 0.5911(8) 0.2397(7) 0.5135(6) 0.093(5) Uani 0.490(7) 1 d P C 1
H64A H 0.6372 0.2207 0.5029 0.140 Uiso 0.490(7) 1 calc PR C 1
H64B H 0.5408 0.2314 0.4835 0.140 Uiso 0.490(7) 1 calc PR C 1
H64C H 0.5881 0.2134 0.5464 0.140 Uiso 0.490(7) 1 calc PR C 1
C64B C 0.5421(6) 0.2149(5) 0.5180(4) 0.051(3) Uani 0.510(7) 1 d P C 2
H64D H 0.5804 0.1766 0.5142 0.077 Uiso 0.510(7) 1 calc PR C 2
H64E H 0.5002 0.2222 0.4827 0.077 Uiso 0.510(7) 1 calc PR C 2
H64F H 0.5167 0.1990 0.5455 0.077 Uiso 0.510(7) 1 calc PR C 2
C65 C 0.6154(8) 0.3677(8) 0.4769(5) 0.095(5) Uani 0.490(7) 1 d P C 1
H65A H 0.6619 0.3468 0.4677 0.142 Uiso 0.490(7) 1 calc PR C 1
H65B H 0.6259 0.4203 0.4871 0.142 Uiso 0.490(7) 1 calc PR C 1
H65C H 0.5667 0.3638 0.4451 0.142 Uiso 0.490(7) 1 calc PR C 1
C65B C 0.6337(7) 0.3158(6) 0.4951(5) 0.061(3) Uani 0.510(7) 1 d P C 2
H65D H 0.6628 0.3626 0.5077 0.092 Uiso 0.510(7) 1 calc PR C 2
H65E H 0.5939 0.3235 0.4590 0.092 Uiso 0.510(7) 1 calc PR C 2
H65F H 0.6724 0.2771 0.4925 0.092 Uiso 0.510(7) 1 calc PR C 2
C66 C 0.6205(7) 0.1695(4) 0.9352(3) 0.062(3) Uani 0.50 1 d P D 1
H66A H 0.6728 0.1877 0.9318 0.074 Uiso 0.50 1 calc PR D 1
H66B H 0.5845 0.2128 0.9340 0.074 Uiso 0.50 1 calc PR D 1
C66B C 0.7026(4) 0.0738(5) 0.9244(4) 0.026(2) Uani 0.50 1 d P E 2
H66C H 0.7259 0.0462 0.8993 0.031 Uiso 0.50 1 calc PR E 2
H66D H 0.7465 0.1025 0.9506 0.031 Uiso 0.50 1 calc PR E 2
C67 C 0.5821(8) 0.1160(11) 0.8907(6) 0.079(5) Uani 0.50 1 d P D 1
H67A H 0.5836 0.1332 0.8542 0.095 Uiso 0.50 1 calc PR D 1
H67B H 0.5259 0.1028 0.8892 0.095 Uiso 0.50 1 calc PR D 1
C67B C 0.6659(7) 0.0235(6) 0.9529(6) 0.053(3) Uani 0.50 1 d P E 2
H67C H 0.7009 0.0178 0.9913 0.064 Uiso 0.50 1 calc PR E 2
H67D H 0.6592 -0.0262 0.9351 0.064 Uiso 0.50 1 calc PR E 2
C68 C 0.6431(15) 0.0530(9) 0.9144(6) 0.157(10) Uani 0.50 1 d P D 1
H68A H 0.6282 0.0059 0.8935 0.189 Uiso 0.50 1 calc PR D 1
H68B H 0.6993 0.0672 0.9166 0.189 Uiso 0.50 1 calc PR D 1
C68B C 0.5802(6) 0.0557(10) 0.9518(7) 0.083(6) Uani 0.50 1 d P E 2
H68C H 0.5425 0.0152 0.9541 0.099 Uiso 0.50 1 calc PR E 2
H68D H 0.5854 0.0914 0.9821 0.099 Uiso 0.50 1 calc PR E 2
C69 C 0.6316(14) 0.0484(9) 0.9686(7) 0.100(6) Uani 0.50 1 d P D 1
H69A H 0.6758 0.0194 0.9943 0.120 Uiso 0.50 1 calc PR D 1
H69B H 0.5789 0.0249 0.9664 0.120 Uiso 0.50 1 calc PR D 1
C69B C 0.5518(8) 0.0947(12) 0.8962(8) 0.092(6) Uani 0.50 1 d P E 2
H69C H 0.5133 0.1357 0.8960 0.111 Uiso 0.50 1 calc PR E 2
H69D H 0.5264 0.0593 0.8662 0.111 Uiso 0.50 1 calc PR E 2
O4 O 0.6335(14) 0.1273(8) 0.9863(7) 0.277(9) Uani 0.50 1 d P D 1
O4B O 0.6363(7) 0.1254(5) 0.8924(4) 0.105(3) Uani 0.50 1 d P E 2
C1S C 0.3495(5) 0.2881(4) 0.6026(3) 0.0254(17) Uani 0.50 1 d P F 1
H1S1 H 0.3964 0.3177 0.5998 0.030 Uiso 0.50 1 calc PR F 1
H1S2 H 0.3372 0.3029 0.6365 0.030 Uiso 0.50 1 calc PR F 1
C2S C 0.2747(4) 0.3000(4) 0.5515(3) 0.0262(15) Uani 0.50 1 d P F 1
H2S1 H 0.2748 0.3506 0.5360 0.031 Uiso 0.50 1 calc PR F 1
H2S2 H 0.2235 0.2926 0.5605 0.031 Uiso 0.50 1 calc PR F 1
C3S C 0.2864(4) 0.2383(4) 0.5111(3) 0.0280(15) Uani 0.50 1 d P F 1
H3S1 H 0.2343 0.2253 0.4833 0.034 Uiso 0.50 1 calc PR F 1
H3S2 H 0.3260 0.2540 0.4923 0.034 Uiso 0.50 1 calc PR F 1
C4S C 0.3196(4) 0.1722(4) 0.5512(3) 0.0259(15) Uani 0.50 1 d P F 1
H4S1 H 0.2743 0.1425 0.5564 0.031 Uiso 0.50 1 calc PR F 1
H4S2 H 0.3540 0.1391 0.5367 0.031 Uiso 0.50 1 calc PR F 1
C5S C 0.4167(5) 0.1232(5) 0.5367(3) 0.051(2) Uani 0.50 1 d P G 2
H5S1 H 0.4252 0.1765 0.5296 0.061 Uiso 0.50 1 calc PR G 2
H5S2 H 0.3587 0.1155 0.5334 0.061 Uiso 0.50 1 calc PR G 2
C6S C 0.4432(5) 0.0714(5) 0.4955(4) 0.056(2) Uani 0.50 1 d P G 2
H6S1 H 0.3983 0.0377 0.4761 0.067 Uiso 0.50 1 calc PR G 2
H6S2 H 0.4589 0.1017 0.4681 0.067 Uiso 0.50 1 calc PR G 2
C7S C 0.5168(6) 0.0261(6) 0.5313(3) 0.066(3) Uani 0.50 1 d P G 2
H7S1 H 0.5687 0.0495 0.5315 0.079 Uiso 0.50 1 calc PR G 2
H7S2 H 0.5153 -0.0260 0.5181 0.079 Uiso 0.50 1 calc PR G 2
C8S C 0.5050(10) 0.0292(10) 0.5890(8) 0.045(4) Uani 0.50 1 d P G 2
H8S1 H 0.4687 -0.0114 0.5933 0.054 Uiso 0.50 1 calc PR G 2
H8S2 H 0.5579 0.0244 0.6180 0.054 Uiso 0.50 1 calc PR G 2
C3A C 0.5013(5) 0.0769(4) 0.6222(3) 0.0295(17) Uani 0.50 1 d P H 1
C3B C 0.3599(6) 0.2238(5) 0.6270(4) 0.030(2) Uani 0.50 1 d P H 2
Mo1 Mo 0.452769(17) 0.144302(16) 0.673450(12) 0.02340(8) Uani 1 1 d . . .
N1 N 0.30640(15) 0.02012(14) 0.66416(11) 0.0223(6) Uani 1 1 d . . .
N2 N 0.59233(15) 0.27527(14) 0.67929(11) 0.0226(6) Uani 1 1 d . . .
O1 O 0.42340(16) 0.21279(14) 0.78169(11) 0.0452(7) Uani 1 1 d . . .
O2 O 0.57533(17) 0.03841(17) 0.76126(14) 0.0647(9) Uani 1 1 d . . .
O1S O 0.3673(4) 0.2061(4) 0.6030(2) 0.0275(14) Uani 0.50 1 d P F 1
O2S O 0.4693(3) 0.1008(3) 0.5920(2) 0.0345(12) Uani 0.50 1 d P G 2
O3A O 0.5356(6) 0.0407(9) 0.5982(7) 0.066(4) Uani 0.50 1 d P H 1
O3B O 0.3103(4) 0.2682(4) 0.6071(3) 0.0531(18) Uani 0.50 1 d P H 2
O5 O 0.8014(5) 0.2466(4) 0.4952(4) 0.085(2) Uani 0.50 1 d P I 1
C73 C 0.8443(11) 0.2972(13) 0.5355(10) 0.154(10) Uani 0.50 1 d P I 1
H73A H 0.8765 0.2709 0.5691 0.184 Uiso 0.50 1 calc PR I 1
H73B H 0.8071 0.3330 0.5450 0.184 Uiso 0.50 1 calc PR I 1
C71 C 0.859(3) 0.3200(15) 0.4471(12) 0.25(2) Uani 0.50 1 d PD I 1
H71A H 0.8207 0.3605 0.4295 0.303 Uiso 0.50 1 calc PR I 1
H71B H 0.9014 0.3158 0.4289 0.303 Uiso 0.50 1 calc PR I 1
C72 C 0.896(3) 0.3341(18) 0.5091(14) 0.50(5) Uani 0.50 1 d PD I 1
H72A H 0.9517 0.3136 0.5224 0.598 Uiso 0.50 1 calc PR I 1
H72B H 0.8983 0.3883 0.5170 0.598 Uiso 0.50 1 calc PR I 1
C70 C 0.8223(10) 0.2599(12) 0.4453(8) 0.105(5) Uani 0.50 1 d P I 1
H70A H 0.8569 0.2186 0.4396 0.126 Uiso 0.50 1 calc PR I 1
H70B H 0.7721 0.2605 0.4136 0.126 Uiso 0.50 1 calc PR I 1
O5B O 0.9286(7) 0.3525(7) 0.5193(5) 0.115(3) Uani 0.50 1 d P J 2
C70B C 0.8986(12) 0.2880(8) 0.5298(5) 0.084(4) Uani 0.50 1 d P J 2
H70C H 0.8480 0.2957 0.5394 0.101 Uiso 0.50 1 calc PR J 2
H70D H 0.9384 0.2612 0.5602 0.101 Uiso 0.50 1 calc PR J 2
C71B C 0.8813(19) 0.2430(9) 0.4725(7) 0.133(9) Uani 0.50 1 d P J 2
H71C H 0.9162 0.1982 0.4777 0.160 Uiso 0.50 1 calc PR J 2
H71D H 0.8238 0.2269 0.4592 0.160 Uiso 0.50 1 calc PR J 2
C73B C 0.8959(12) 0.3696(8) 0.4647(6) 0.106(5) Uani 0.50 1 d P J 2
H73C H 0.9299 0.4059 0.4525 0.127 Uiso 0.50 1 calc PR J 2
H73D H 0.8400 0.3893 0.4564 0.127 Uiso 0.50 1 calc PR J 2
C72B C 0.8971(16) 0.2878(15) 0.4374(12) 0.133(10) Uani 0.50 1 d P J 2
H72C H 0.8553 0.2842 0.4011 0.160 Uiso 0.50 1 calc PR J 2
H72D H 0.9510 0.2770 0.4332 0.160 Uiso 0.50 1 calc PR J 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Mo1 175.0(3) . . ?
O2 C2 Mo1 177.8(3) . . ?
N1 C4 Mo1 178.1(3) . . ?
N2 C5 Mo1 179.0(3) . . ?
N1 C6 C11 118.5(3) . . ?
N1 C6 C7 118.6(3) . . ?
C11 C6 C7 122.9(3) . . ?
C8 C7 C6 117.5(3) . . ?
C8 C7 C12 120.9(3) . . ?
C6 C7 C12 121.6(3) . . ?
C9 C8 C7 120.9(3) . . ?
C8 C9 C10 120.3(3) . . ?
C9 C10 C11 121.2(3) . . ?
C10 C11 C6 117.3(3) . . ?
C10 C11 C24 120.5(3) . . ?
C6 C11 C24 122.3(3) . . ?
C17 C12 C13 120.8(3) . . ?
C17 C12 C7 119.4(3) . . ?
C13 C12 C7 119.8(3) . . ?
C14 C13 C12 118.5(3) . . ?
C14 C13 C18 120.2(3) . . ?
C12 C13 C18 121.3(3) . . ?
C15 C14 C13 120.9(4) . . ?
C14 C15 C16 120.3(4) . . ?
C15 C16 C17 121.3(3) . . ?
C16 C17 C12 118.1(3) . . ?
C16 C17 C21 119.7(3) . . ?
C12 C17 C21 122.1(3) . . ?
C29 C33 C35 110.6(3) . . ?
C29 C33 C34 113.0(3) . . ?
C35 C33 C34 110.3(3) . . ?
C13 C18 C20 110.7(3) . . ?
C13 C18 C19 113.3(3) . . ?
C20 C18 C19 110.0(3) . . ?
C22B C21 C17 111.1(6) . . ?
C22B C21 C23 86.6(7) . . ?
C17 C21 C23 112.7(7) . . ?
C22B C21 C22 27.0(5) . . ?
C17 C21 C22 111.7(6) . . ?
C23 C21 C22 110.0(8) . . ?
C22B C21 C23B 111.2(7) . . ?
C17 C21 C23B 111.4(6) . . ?
C23 C21 C23B 27.1(5) . . ?
C22 C21 C23B 129.8(7) . . ?
C29 C24 C25 121.4(3) . . ?
C29 C24 C11 119.6(3) . . ?
C25 C24 C11 119.0(3) . . ?
C26 C25 C24 118.0(3) . . ?
C26 C25 C30 120.3(3) . . ?
C24 C25 C30 121.7(3) . . ?
C27 C26 C25 121.6(4) . . ?
C26 C27 C28 120.1(4) . . ?
C27 C28 C29 120.7(4) . . ?
C28 C29 C24 118.2(3) . . ?
C28 C29 C33 120.5(3) . . ?
C24 C29 C33 121.3(3) . . ?
C31 C30 C25 111.0(3) . . ?
C31 C30 C32 110.2(3) . . ?
C25 C30 C32 112.8(3) . . ?
N2 C36 C41 118.6(3) . . ?
N2 C36 C37 118.6(3) . . ?
C41 C36 C37 122.7(3) . . ?
C40 C41 C36 117.2(3) . . ?
C40 C41 C42 120.9(3) . . ?
C36 C41 C42 122.0(3) . . ?
C39 C40 C41 121.1(3) . . ?
C38 C39 C40 120.5(3) . . ?
C39 C38 C37 120.9(3) . . ?
C38 C37 C36 117.6(3) . . ?
C38 C37 C54 119.8(3) . . ?
C36 C37 C54 122.6(3) . . ?
C43B C42 C47 119.3(7) . . ?
C43B C42 C41 119.0(7) . . ?
C47 C42 C41 120.4(3) . . ?
C43B C42 C43 19.1(9) . . ?
C47 C42 C43 120.6(8) . . ?
C41 C42 C43 118.5(8) . . ?
C44 C43 C48 121.9(12) . . ?
C44 C43 C42 117.3(13) . . ?
C48 C43 C42 120.9(13) . . ?
C42 C43B C44B 119.8(14) . . ?
C42 C43B C48B 123.2(12) . . ?
C44B C43B C48B 116.7(13) . . ?
C45 C44 C43 121(2) . . ?
C43B C44B C45B 120.1(19) . . ?
C44 C45 C46 122(3) . . ?
C46 C45B C44B 119(3) . . ?
C45B C46 C47 122.3(15) . . ?
C45B C46 C45 13(3) . . ?
C47 C46 C45 119.1(16) . . ?
C46 C47 C42 118.6(4) . . ?
C46 C47 C51 120.0(3) . . ?
C42 C47 C51 121.3(3) . . ?
C50 C48 C43 110.7(10) . . ?
C50 C48 C49 112.5(8) . . ?
C43 C48 C49 110.2(9) . . ?
C50B C48B C49B 112.0(8) . . ?
C50B C48B C43B 114.3(9) . . ?
C49B C48B C43B 108.5(9) . . ?
C53 C51 C52B 123.6(11) . . ?
C53 C51 C47 113.8(12) . . ?
C52B C51 C47 115.1(9) . . ?
C53 C51 C52 113.0(11) . . ?
C52B C51 C52 19.9(10) . . ?
C47 C51 C52 111.8(10) . . ?
C53 C51 C53B 26.9(14) . . ?
C52B C51 C53B 108.5(9) . . ?
C47 C51 C53B 109.2(11) . . ?
C52 C51 C53B 92.5(10) . . ?
C55B C54 C59 121.8(4) . . ?
C55B C54 C55 29.6(3) . . ?
C59 C54 C55 117.1(5) . . ?
C55B C54 C37 115.5(4) . . ?
C59 C54 C37 120.0(3) . . ?
C55 C54 C37 121.3(4) . . ?
C56 C55 C54 118.7(7) . . ?
C56 C55 C60 121.8(7) . . ?
C54 C55 C60 119.2(7) . . ?
C56B C55B C54 117.1(7) . . ?
C56B C55B C60B 119.9(7) . . ?
C54 C55B C60B 122.7(7) . . ?
C57 C56 C55 121.4(7) . . ?
C57B C56B C55B 120.8(7) . . ?
C56 C57 C58 119.1(7) . . ?
C56B C57B C58 121.0(7) . . ?
C59 C58 C57 120.2(5) . . ?
C59 C58 C57B 116.7(5) . . ?
C57 C58 C57B 35.2(4) . . ?
C58 C59 C54 120.1(3) . . ?
C58 C59 C63 117.9(6) . . ?
C54 C59 C63 119.8(6) . . ?
C58 C59 C63B 118.7(5) . . ?
C54 C59 C63B 119.9(5) . . ?
C63 C59 C63B 26.8(4) . . ?
C62 C60 C55 111.0(8) . . ?
C62 C60 C61 111.1(8) . . ?
C55 C60 C61 109.5(8) . . ?
C62B C60B C55B 115.1(8) . . ?
C62B C60B C61B 111.9(8) . . ?
C55B C60B C61B 109.4(7) . . ?
C64 C63 C65 111.9(11) . . ?
C64 C63 C59 110.0(9) . . ?
C65 C63 C59 112.8(9) . . ?
C65B C63B C59 109.8(8) . . ?
C65B C63B C64B 110.8(8) . . ?
C59 C63B C64B 111.6(7) . . ?
O4 C66 C67 105.3(11) . . ?
C67B C66B O4B 106.4(7) . . ?
C66 C67 C68 94.5(11) . . ?
C66B C67B C68B 108.7(10) . . ?
C69 C68 C67 98.0(14) . . ?
C69B C68B C67B 102.6(12) . . ?
C68 C69 O4 103.8(14) . . ?
C68B C69B O4B 100.0(11) . . ?
C66 O4 C69 103.7(12) . . ?
C66B O4B C69B 108.4(11) . . ?
O1S C1S C2S 104.9(6) . . ?
C1S C2S C3S 102.5(5) . . ?
C4S C3S C2S 101.3(5) . . ?
O1S C4S C3S 106.0(5) . . ?
O2S C5S C6S 105.1(6) . . ?
C7S C6S C5S 105.6(7) . . ?
C6S C7S C8S 102.7(9) . . ?
O2S C8S C7S 105.5(12) . . ?
O3A C3A Mo1 173.0(9) . . ?
O3B C3B Mo1 173.5(8) . . ?
C2 Mo1 C1 84.71(15) . . ?
C2 Mo1 C4 89.69(13) . . ?
C1 Mo1 C4 90.38(13) . . ?
C2 Mo1 C3A 77.6(3) . . ?
C1 Mo1 C3A 162.3(2) . . ?
C4 Mo1 C3A 90.2(2) . . ?
C2 Mo1 C5 93.27(13) . . ?
C1 Mo1 C5 90.14(13) . . ?
C4 Mo1 C5 177.03(12) . . ?
C3A Mo1 C5 90.2(2) . . ?
C2 Mo1 C3B 169.2(3) . . ?
C1 Mo1 C3B 84.6(3) . . ?
C4 Mo1 C3B 88.7(3) . . ?
C3A Mo1 C3B 113.1(3) . . ?
C5 Mo1 C3B 88.4(3) . . ?
C2 Mo1 O1S 171.41(18) . . ?
C1 Mo1 O1S 103.58(18) . . ?
C4 Mo1 O1S 88.01(19) . . ?
C3A Mo1 O1S 94.1(3) . . ?
C5 Mo1 O1S 89.02(19) . . ?
C3B Mo1 O1S 19.0(2) . . ?
C2 Mo1 O2S 100.63(18) . . ?
C1 Mo1 O2S 174.65(17) . . ?
C4 Mo1 O2S 90.01(15) . . ?
C3A Mo1 O2S 23.0(2) . . ?
C5 Mo1 O2S 89.21(15) . . ?
C3B Mo1 O2S 90.1(3) . . ?
O1S Mo1 O2S 71.1(2) . . ?
C4 N1 C6 175.9(3) . . ?
C5 N2 C36 176.5(3) . . ?
C4S O1S C1S 110.0(6) . . ?
C4S O1S Mo1 125.1(4) . . ?
C1S O1S Mo1 124.9(5) . . ?
C8S O2S C5S 109.8(9) . . ?
C8S O2S Mo1 121.4(9) . . ?
C5S O2S Mo1 123.8(4) . . ?
C73 O5 C70 108.9(13) . . ?
O5 C73 C72 103(2) . . ?
C70 C71 C72 103.3(19) . . ?
C73 C72 C71 106(3) . . ?
C71 C70 O5 112(2) . . ?
C70B O5B C73B 109.7(13) . . ?
O5B C70B C71B 102.9(14) . . ?
C72B C71B C70B 107.4(19) . . ?
O5B C73B C72B 100.4(15) . . ?
C71B C72B C73B 103.1(18) . . ?
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
C1 O1 1.168(4) . ?
C1 Mo1 1.980(4) . ?
C2 O2 1.155(4) . ?
C2 Mo1 1.979(4) . ?
C4 N1 1.170(4) . ?
C4 Mo1 2.087(3) . ?
C5 N2 1.171(4) . ?
C5 Mo1 2.099(3) . ?
C6 N1 1.398(4) . ?
C6 C11 1.401(4) . ?
C6 C7 1.407(4) . ?
C7 C8 1.394(4) . ?
C7 C12 1.499(4) . ?
C8 C9 1.388(4) . ?
C9 C10 1.388(4) . ?
C10 C11 1.395(4) . ?
C11 C24 1.502(4) . ?
C12 C17 1.409(4) . ?
C12 C13 1.410(5) . ?
C13 C14 1.395(5) . ?
C13 C18 1.521(5) . ?
C14 C15 1.376(5) . ?
C15 C16 1.379(5) . ?
C16 C17 1.396(5) . ?
C17 C21 1.520(5) . ?
C33 C29 1.517(5) . ?
C33 C35 1.534(5) . ?
C33 C34 1.536(5) . ?
C18 C20 1.532(5) . ?
C18 C19 1.533(5) . ?
C21 C22B 1.514(14) . ?
C21 C23 1.522(14) . ?
C21 C22 1.564(16) . ?
C21 C23B 1.592(14) . ?
C24 C29 1.407(4) . ?
C24 C25 1.408(4) . ?
C25 C26 1.396(5) . ?
C25 C30 1.529(5) . ?
C26 C27 1.374(6) . ?
C27 C28 1.395(5) . ?
C28 C29 1.401(5) . ?
C30 C31 1.529(4) . ?
C30 C32 1.534(5) . ?
C36 N2 1.398(4) . ?
C36 C41 1.399(4) . ?
C36 C37 1.400(4) . ?
C41 C40 1.397(4) . ?
C41 C42 1.502(5) . ?
C40 C39 1.381(5) . ?
C39 C38 1.379(5) . ?
C38 C37 1.394(4) . ?
C37 C54 1.492(4) . ?
C42 C43B 1.296(16) . ?
C42 C47 1.403(4) . ?
C42 C43 1.562(15) . ?
C43 C44 1.41(3) . ?
C43 C48 1.51(2) . ?
C43B C44B 1.39(2) . ?
C43B C48B 1.555(18) . ?
C44 C45 1.33(4) . ?
C44B C45B 1.41(4) . ?
C45 C46 1.53(4) . ?
C45B C46 1.25(4) . ?
C46 C47 1.398(5) . ?
C47 C51 1.530(5) . ?
C48 C50 1.506(13) . ?
C48 C49 1.541(11) . ?
C48B C50B 1.529(12) . ?
C48B C49B 1.539(11) . ?
C51 C53 1.43(2) . ?
C51 C52B 1.47(2) . ?
C51 C52 1.58(3) . ?
C51 C53B 1.590(19) . ?
C54 C55B 1.402(9) . ?
C54 C59 1.405(5) . ?
C54 C55 1.469(9) . ?
C55 C56 1.387(11) . ?
C55 C60 1.547(13) . ?
C55B C56B 1.402(11) . ?
C55B C60B 1.526(12) . ?
C56 C57 1.385(11) . ?
C56B C57B 1.389(11) . ?
C57 C58 1.400(9) . ?
C57B C58 1.434(10) . ?
C58 C59 1.374(5) . ?
C59 C63 1.523(12) . ?
C59 C63B 1.545(12) . ?
C60 C62 1.516(14) . ?
C60 C61 1.558(12) . ?
C60B C62B 1.514(12) . ?
C60B C61B 1.546(12) . ?
C63 C64 1.510(15) . ?
C63 C65 1.519(14) . ?
C63B C65B 1.531(12) . ?
C63B C64B 1.547(12) . ?
C66 O4 1.437(17) . ?
C66 C67 1.452(16) . ?
C66B C67B 1.398(15) . ?
C66B O4B 1.475(14) . ?
C67 C68 1.51(2) . ?
C67B C68B 1.550(19) . ?
C68 C69 1.44(2) . ?
C68B C69B 1.49(2) . ?
C69 O4 1.451(19) . ?
C69B O4B 1.560(12) . ?
C1S O1S 1.470(10) . ?
C1S C2S 1.517(10) . ?
C2S C3S 1.539(9) . ?
C3S C4S 1.526(9) . ?
C4S O1S 1.433(8) . ?
C5S O2S 1.454(9) . ?
C5S C6S 1.542(11) . ?
C6S C7S 1.519(11) . ?
C7S C8S 1.52(2) . ?
C8S O2S 1.41(2) . ?
C3A O3A 1.147(17) . ?
C3A Mo1 2.092(8) . ?
C3B O3B 1.142(11) . ?
C3B Mo1 2.159(10) . ?
Mo1 O1S 2.198(7) . ?
Mo1 O2S 2.278(5) . ?
O5 C73 1.375(19) . ?
O5 C70 1.42(2) . ?
C73 C72 1.41(5) . ?
C71 C70 1.22(3) . ?
C71 C72 1.510(19) . ?
O5B C70B 1.300(19) . ?
O5B C73B 1.343(18) . ?
C70B C71B 1.59(2) . ?
C71B C72B 1.27(3) . ?
C73B C72B 1.59(3) . ?
