#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:28:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179247 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/67/4316793.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_4316793
loop_
_publ_author_name
'Victor W. L. Ng'
'Michelle K. Taylor'
'Jonathan M. White'
'Charles G. Young'
_publ_section_title
;
 cis-Dioxo- and cis-(Hydroxo)oxo-Mo(V) Complexes Stabilized by
 Intramolecular Hydrogen-Bonding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9460
_journal_page_last               9469
_journal_paper_doi               10.1021/ic1011428
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C62 H74 B2 Cl2 Mo2 N14 O8'
_chemical_formula_weight         1427.75
_chemical_name_common            Tp(iPr)MoO2(OC6H4CONH(C6H4Cl-4)-2)
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.058(5)
_cell_angle_beta                 95.106(5)
_cell_angle_gamma                98.953(5)
_cell_formula_units_Z            2
_cell_length_a                   12.287(5)
_cell_length_b                   15.054(5)
_cell_length_c                   18.663(5)
_cell_measurement_reflns_used    7753
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.21
_cell_volume                     3371(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0706
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17933
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.8611
_exptl_absorpt_correction_T_min  0.8017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         11685
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0397
_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)+(0.0430P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                9550
_reflns_number_total             11685
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1011428_si_002_2.cif
_cod_data_source_block           jmwng10
_cod_database_code               4316793
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5440(2) -0.43179(18) 0.67152(16) 0.0212(7) Uani 1 1 d . . .
C1' C 0.3457(2) -0.08567(19) 0.78794(16) 0.0219(7) Uani 1 1 d . B .
C2' C 0.3924(2) -0.1454(2) 0.74291(17) 0.0251(7) Uani 1 1 d . . .
H2' H 0.4225 -0.1262 0.7008 0.030 Uiso 1 1 calc R . .
C2 C 0.4990(3) -0.42658(19) 0.60109(17) 0.0252(7) Uani 1 1 d . . .
H2 H 0.5465 -0.4172 0.5642 0.030 Uiso 1 1 calc R . .
C3 C 0.3851(3) -0.4351(2) 0.58460(17) 0.0278(7) Uani 1 1 d . . .
H3 H 0.3549 -0.4314 0.5365 0.033 Uiso 1 1 calc R . .
C3' C 0.3955(3) -0.2320(2) 0.75885(17) 0.0276(7) Uani 1 1 d . . .
H3' H 0.4280 -0.2724 0.7280 0.033 Uiso 1 1 calc R . .
C4 C 0.3157(3) -0.4488(2) 0.63798(17) 0.0270(7) Uani 1 1 d . . .
H4 H 0.2379 -0.4530 0.6271 0.032 Uiso 1 1 calc R . .
C4' C 0.3510(3) -0.2608(2) 0.82014(18) 0.0306(8) Uani 1 1 d . . .
H4' H 0.3534 -0.3206 0.8313 0.037 Uiso 1 1 calc R . .
C5' C 0.3035(3) -0.2022(2) 0.86453(17) 0.0277(7) Uani 1 1 d . . .
H5' H 0.2728 -0.2225 0.9061 0.033 Uiso 1 1 calc R . .
C5 C 0.3599(2) -0.45649(19) 0.70764(17) 0.0246(7) Uani 1 1 d . . .
H5 H 0.3115 -0.4678 0.7438 0.029 Uiso 1 1 calc R . .
C6' C 0.2994(2) -0.1139(2) 0.84992(16) 0.0233(7) Uani 1 1 d . . .
C6 C 0.4741(2) -0.44798(18) 0.72572(16) 0.0199(6) Uani 1 1 d . . .
C7' C 0.2383(3) -0.0592(2) 0.89926(17) 0.0264(7) Uani 1 1 d . . .
C7 C 0.5102(3) -0.45763(19) 0.80366(16) 0.0210(7) Uani 1 1 d . . .
C11 C 1.1282(3) -0.2755(2) 0.64237(18) 0.0307(8) Uani 1 1 d . . .
H11 H 1.2010 -0.2646 0.6669 0.037 Uiso 1 1 calc R . .
C11' C 0.3753(3) 0.3201(2) 0.60665(17) 0.0266(7) Uani 1 1 d . . .
H11' H 0.3681 0.3823 0.6132 0.032 Uiso 1 1 calc R . .
C12 C 1.0991(3) -0.2496(2) 0.57586(18) 0.0343(8) Uani 1 1 d . . .
H12 H 1.1467 -0.2179 0.5462 0.041 Uiso 1 1 calc R . .
C12' C 0.4012(3) 0.2747(2) 0.54437(17) 0.0291(7) Uani 1 1 d . . .
H12' H 0.4149 0.2987 0.5003 0.035 Uiso 1 1 calc R . .
C13' C 0.4032(3) 0.1865(2) 0.55898(16) 0.0249(7) Uani 1 1 d . . .
C13 C 0.9855(3) -0.2794(2) 0.56101(17) 0.0284(7) Uani 1 1 d . . .
C14 C 0.9117(3) -0.2769(2) 0.49217(17) 0.0344(8) Uani 1 1 d . . .
H14 H 0.8343 -0.2774 0.5050 0.041 Uiso 1 1 calc R . .
C14' C 0.4204(3) 0.1073(2) 0.50730(17) 0.0290(7) Uani 1 1 d . . .
H14' H 0.4479 0.0615 0.5363 0.035 Uiso 1 1 calc R . .
C15 C 0.9454(3) -0.1918(3) 0.4565(2) 0.0498(10) Uani 1 1 d . . .
H15D H 0.8951 -0.1928 0.4126 0.075 Uiso 1 1 calc R . .
H15E H 1.0214 -0.1895 0.4439 0.075 Uiso 1 1 calc R . .
H15F H 0.9414 -0.1382 0.4903 0.075 Uiso 1 1 calc R . .
C15' C 0.3107(3) 0.0631(2) 0.4638(2) 0.0456(10) Uani 1 1 d . . .
H15A H 0.3228 0.0117 0.4304 0.068 Uiso 1 1 calc R . .
H15B H 0.2812 0.1075 0.4361 0.068 Uiso 1 1 calc R . .
H15C H 0.2576 0.0417 0.4969 0.068 Uiso 1 1 calc R . .
C16 C 0.9125(3) -0.3618(3) 0.43953(19) 0.0453(10) Uani 1 1 d . . .
H16A H 0.8640 -0.3603 0.3952 0.068 Uiso 1 1 calc R . .
H16B H 0.8857 -0.4157 0.4622 0.068 Uiso 1 1 calc R . .
H16C H 0.9882 -0.3637 0.4275 0.068 Uiso 1 1 calc R . .
C16' C 0.5068(4) 0.1362(2) 0.4567(2) 0.0490(11) Uani 1 1 d . . .
H16D H 0.5165 0.0835 0.4239 0.073 Uiso 1 1 calc R . .
H16E H 0.5776 0.1619 0.4854 0.073 Uiso 1 1 calc R . .
H16F H 0.4819 0.1819 0.4284 0.073 Uiso 1 1 calc R . .
C21' C 0.4738(3) 0.3144(2) 0.84660(17) 0.0276(7) Uani 1 1 d . . .
H21' H 0.4662 0.3751 0.8621 0.033 Uiso 1 1 calc R . .
C21 C 1.0001(3) -0.5339(2) 0.74109(17) 0.0301(8) Uani 1 1 d . . .
H21 H 1.0692 -0.5377 0.7668 0.036 Uiso 1 1 calc R . .
C22' C 0.5457(3) 0.2666(2) 0.87915(18) 0.0343(8) Uani 1 1 d . . .
H22' H 0.5965 0.2868 0.9212 0.041 Uiso 1 1 calc R . .
C22 C 0.9169(3) -0.6052(2) 0.71783(18) 0.0328(8) Uani 1 1 d . . .
H22 H 0.9167 -0.6670 0.7241 0.039 Uiso 1 1 calc R . .
C23' C 0.5293(3) 0.1822(2) 0.83798(17) 0.0283(7) Uani 1 1 d . . .
C23 C 0.8328(3) -0.5686(2) 0.68325(16) 0.0254(7) Uani 1 1 d . . .
C24' C 0.5902(3) 0.1047(2) 0.84933(19) 0.0379(9) Uani 1 1 d . . .
H24' H 0.5553 0.0517 0.8133 0.045 Uiso 1 1 calc R . .
C24 C 0.7242(3) -0.6192(2) 0.64560(17) 0.0295(8) Uani 1 1 d . . .
H24 H 0.6776 -0.5737 0.6313 0.035 Uiso 1 1 calc R . .
C25 C 0.6625(3) -0.6770(3) 0.6952(2) 0.0510(10) Uani 1 1 d . . .
H25D H 0.5920 -0.7089 0.6693 0.077 Uiso 1 1 calc R . .
H25E H 0.6480 -0.6384 0.7378 0.077 Uiso 1 1 calc R . .
H25F H 0.7074 -0.7214 0.7107 0.077 Uiso 1 1 calc R . .
C25' C 0.5810(4) 0.0773(3) 0.9247(2) 0.0650(14) Uani 1 1 d . . .
H25A H 0.6206 0.0264 0.9307 0.098 Uiso 1 1 calc R . .
H25B H 0.5028 0.0591 0.9313 0.098 Uiso 1 1 calc R . .
H25C H 0.6137 0.1287 0.9609 0.098 Uiso 1 1 calc R . .
C26 C 0.7439(3) -0.6762(3) 0.5764(2) 0.0482(10) Uani 1 1 d . . .
H26A H 0.7837 -0.6369 0.5452 0.072 Uiso 1 1 calc R . .
H26B H 0.6725 -0.7060 0.5505 0.072 Uiso 1 1 calc R . .
H26C H 0.7881 -0.7222 0.5892 0.072 Uiso 1 1 calc R . .
C26' C 0.7099(4) 0.1304(3) 0.8353(3) 0.0745(16) Uani 1 1 d . . .
H26D H 0.7494 0.0797 0.8425 0.112 Uiso 1 1 calc R . .
H26E H 0.7450 0.1836 0.8690 0.112 Uiso 1 1 calc R . .
H26F H 0.7128 0.1445 0.7854 0.112 Uiso 1 1 calc R . .
C31 C 0.9775(3) -0.2601(2) 0.84922(16) 0.0283(7) Uani 1 1 d . . .
H31 H 1.0452 -0.2546 0.8795 0.034 Uiso 1 1 calc R . .
C31' C 0.1199(3) 0.2281(2) 0.75344(17) 0.0271(7) Uani 1 1 d . . .
H31' H 0.1016 0.2855 0.7692 0.032 Uiso 1 1 calc R . .
C32 C 0.8878(3) -0.2210(2) 0.86587(17) 0.0313(8) Uani 1 1 d . . .
H32 H 0.8808 -0.1843 0.9093 0.038 Uiso 1 1 calc R . .
C32' C 0.0483(3) 0.1470(2) 0.74447(17) 0.0289(7) Uani 1 1 d . . .
H32' H -0.0276 0.1373 0.7526 0.035 Uiso 1 1 calc R . .
C33 C 0.8090(3) -0.2464(2) 0.80550(16) 0.0255(7) Uani 1 1 d . . .
C33' C 0.1105(3) 0.0823(2) 0.72097(17) 0.0283(7) Uani 1 1 d . B .
C34' C 0.0693(3) -0.0170(2) 0.69736(18) 0.0323(8) Uani 1 1 d D . .
H34' H 0.1389 -0.0431 0.6936 0.039 Uiso 1 1 calc R A 1
C34 C 0.6987(3) -0.2166(2) 0.79571(17) 0.0305(8) Uani 1 1 d . . .
H34 H 0.6478 -0.2637 0.7613 0.037 Uiso 1 1 calc R . .
C35A C 0.0159(6) -0.0334(5) 0.6244(4) 0.0327(19) Uiso 0.493(5) 1 d P B 1
H35D H 0.0608 0.0021 0.5932 0.049 Uiso 0.493(5) 1 calc PR B 1
H35E H -0.0575 -0.0154 0.6235 0.049 Uiso 0.493(5) 1 calc PR B 1
H35F H 0.0078 -0.0980 0.6067 0.049 Uiso 0.493(5) 1 calc PR B 1
C35B C -0.0335(7) -0.0255(5) 0.6373(4) 0.044(2) Uiso 0.493(5) 1 d PD B 2
H35G H -0.0094 0.0036 0.5955 0.065 Uiso 0.493(5) 1 calc PR B 2
H35H H -0.0913 0.0044 0.6576 0.065 Uiso 0.493(5) 1 calc PR B 2
H35I H -0.0630 -0.0896 0.6219 0.065 Uiso 0.493(5) 1 calc PR B 2
C35 C 0.7088(3) -0.1271(2) 0.7634(2) 0.0399(9) Uani 1 1 d . . .
H35A H 0.6356 -0.1091 0.7568 0.060 Uiso 1 1 calc R . .
H35B H 0.7382 -0.1344 0.7164 0.060 Uiso 1 1 calc R . .
H35C H 0.7591 -0.0803 0.7962 0.060 Uiso 1 1 calc R . .
C36' C 0.0160(3) -0.0641(2) 0.7549(2) 0.0469(10) Uani 1 1 d . B .
H36A H -0.0083 -0.1284 0.7371 0.070 Uiso 1 1 calc R . .
H36B H -0.0483 -0.0366 0.7672 0.070 Uiso 1 1 calc R . .
H36C H 0.0694 -0.0581 0.7980 0.070 Uiso 1 1 calc R . .
C36 C 0.6496(3) -0.2085(3) 0.86829(19) 0.0428(9) Uani 1 1 d . . .
H36D H 0.5770 -0.1896 0.8612 0.064 Uiso 1 1 calc R . .
H36E H 0.6992 -0.1634 0.9030 0.064 Uiso 1 1 calc R . .
H36F H 0.6411 -0.2673 0.8870 0.064 Uiso 1 1 calc R . .
C41 C 0.6745(3) -0.4719(2) 0.88697(16) 0.0235(7) Uani 1 1 d . . .
C41' C 0.1839(3) 0.0931(2) 0.91876(16) 0.0272(7) Uani 1 1 d . . .
C42 C 0.6263(3) -0.4724(2) 0.95166(16) 0.0281(7) Uani 1 1 d . . .
H42 H 0.5542 -0.4577 0.9538 0.034 Uiso 1 1 calc R . .
C42' C 0.0762(3) 0.0656(2) 0.93467(16) 0.0298(8) Uani 1 1 d . . .
H42' H 0.0490 0.0032 0.9358 0.036 Uiso 1 1 calc R . .
C43 C 0.6834(3) -0.4944(2) 1.01271(17) 0.0299(8) Uani 1 1 d . . .
H43 H 0.6500 -0.4961 1.0566 0.036 Uiso 1 1 calc R . .
C43' C 0.0088(3) 0.1298(2) 0.94888(17) 0.0322(8) Uani 1 1 d . . .
H43' H -0.0654 0.1121 0.9589 0.039 Uiso 1 1 calc R . .
C44' C 0.0519(3) 0.2201(2) 0.94822(17) 0.0341(8) Uani 1 1 d . . .
C44 C 0.7886(3) -0.5137(2) 1.00959(16) 0.0288(7) Uani 1 1 d . . .
C45 C 0.8395(3) -0.5093(2) 0.94677(17) 0.0326(8) Uani 1 1 d . . .
H45 H 0.9134 -0.5204 0.9457 0.039 Uiso 1 1 calc R . .
C45' C 0.1597(3) 0.2485(2) 0.93627(17) 0.0356(8) Uani 1 1 d . . .
H45' H 0.1881 0.3111 0.9378 0.043 Uiso 1 1 calc R . .
C46' C 0.2262(3) 0.1842(2) 0.92192(17) 0.0318(8) Uani 1 1 d . . .
H46' H 0.3013 0.2027 0.9142 0.038 Uiso 1 1 calc R . .
C46 C 0.7820(3) -0.4886(2) 0.88549(17) 0.0300(8) Uani 1 1 d . . .
H46 H 0.8164 -0.4857 0.8420 0.036 Uiso 1 1 calc R . .
N1' N 0.2513(2) 0.03096(17) 0.89361(14) 0.0274(6) Uani 1 1 d . . .
H' H 0.3083 0.0533 0.8718 0.033 Uiso 1 1 calc R . .
N1 N 0.6200(2) -0.45550(17) 0.82080(13) 0.0246(6) Uani 1 1 d . . .
H H 0.6627 -0.4423 0.7867 0.029 Uiso 1 1 calc R . .
N11' N 0.3797(2) 0.17985(16) 0.62767(13) 0.0213(6) Uani 1 1 d . . .
N11 N 0.9479(2) -0.32061(17) 0.61768(13) 0.0237(6) Uani 1 1 d . . .
N12 N 1.0380(2) -0.31837(17) 0.66742(14) 0.0263(6) Uani 1 1 d . . .
N12' N 0.3621(2) 0.26320(16) 0.65639(13) 0.0221(6) Uani 1 1 d . B .
N21' N 0.4494(2) 0.17865(16) 0.78275(13) 0.0237(6) Uani 1 1 d . . .
N21 N 0.8638(2) -0.47915(17) 0.68593(13) 0.0240(6) Uani 1 1 d . . .
N22' N 0.4155(2) 0.26145(16) 0.78914(13) 0.0232(6) Uani 1 1 d . B .
N22 N 0.9687(2) -0.45843(17) 0.72189(13) 0.0246(6) Uani 1 1 d . . .
N31' N 0.2154(2) 0.12254(16) 0.71666(13) 0.0235(6) Uani 1 1 d . . .
N31 N 0.8496(2) -0.29907(17) 0.75462(13) 0.0235(6) Uani 1 1 d . . .
N32' N 0.2193(2) 0.21325(16) 0.73648(13) 0.0225(6) Uani 1 1 d . B .
N32 N 0.9542(2) -0.30708(17) 0.78364(13) 0.0243(6) Uani 1 1 d . . .
O1' O 0.34508(18) 0.00035(13) 0.77263(11) 0.0261(5) Uani 1 1 d . . .
O1 O 0.65587(16) -0.42185(13) 0.68807(10) 0.0228(5) Uani 1 1 d . . .
O2 O 0.73347(17) -0.27216(14) 0.62091(11) 0.0279(5) Uani 1 1 d . . .
O2' O 0.29628(18) -0.00889(13) 0.62235(11) 0.0274(5) Uani 1 1 d . . .
O3 O 0.75143(17) -0.43442(14) 0.55762(11) 0.0270(5) Uani 1 1 d . . .
O3' O 0.50438(18) 0.05154(14) 0.67625(11) 0.0296(5) Uani 1 1 d . . .
O4' O 0.17998(19) -0.09563(15) 0.94140(12) 0.0351(6) Uani 1 1 d . . .
O4 O 0.44211(17) -0.46798(14) 0.84702(11) 0.0284(5) Uani 1 1 d . . .
Cl1 Cl 0.85754(8) -0.54413(7) 1.08661(5) 0.0467(3) Uani 1 1 d . . .
Cl1' Cl -0.03423(9) 0.30064(7) 0.96303(5) 0.0508(3) Uani 1 1 d . . .
Mo1' Mo 0.37316(2) 0.065026(17) 0.689785(14) 0.02158(8) Uani 1 1 d . B .
Mo1 Mo 0.77923(2) -0.368169(18) 0.638961(13) 0.02094(8) Uani 1 1 d . . .
B1 B 1.0270(3) -0.3593(2) 0.73930(19) 0.0265(8) Uani 1 1 d . . .
H1 H 1.1016 -0.3559 0.7667 0.032 Uiso 1 1 calc R . .
B1' B 0.3252(3) 0.2800(2) 0.73384(19) 0.0245(8) Uani 1 1 d . . .
H1' H 0.3117 0.3437 0.7440 0.029 Uiso 1 1 calc R B .
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'
Cl Cl 0.1484 0.1585 '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'
B B 0.0013 0.0007 '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 C2 120.5(3) . . ?
O1 C1 C6 119.5(3) . . ?
C2 C1 C6 120.0(3) . . ?
O1' C1' C2' 120.1(3) . . ?
O1' C1' C6' 119.6(3) . . ?
C2' C1' C6' 120.3(3) . . ?
C3' C2' C1' 120.4(3) . . ?
C3 C2 C1 120.4(3) . . ?
C4 C3 C2 120.0(3) . . ?
C2' C3' C4' 120.1(3) . . ?
C3 C4 C5 119.7(3) . . ?
C5' C4' C3' 119.8(3) . . ?
C4' C5' C6' 121.5(3) . . ?
C4 C5 C6 121.4(3) . . ?
C5' C6' C1' 117.9(3) . . ?
C5' C6' C7' 116.3(3) . . ?
C1' C6' C7' 125.6(3) . . ?
C5 C6 C1 118.4(3) . . ?
C5 C6 C7 115.5(3) . . ?
C1 C6 C7 126.0(3) . . ?
O4' C7' N1' 123.4(3) . . ?
O4' C7' C6' 120.6(3) . . ?
N1' C7' C6' 116.1(3) . . ?
O4 C7 N1 123.5(3) . . ?
O4 C7 C6 120.4(3) . . ?
N1 C7 C6 116.2(3) . . ?
N12 C11 C12 109.6(3) . . ?
N12' C11' C12' 109.2(3) . . ?
C11 C12 C13 105.7(3) . . ?
C11' C12' C13' 105.8(3) . . ?
N11' C13' C12' 108.8(3) . . ?
N11' C13' C14' 123.6(3) . . ?
C12' C13' C14' 127.5(3) . . ?
N11 C13 C12 108.9(3) . . ?
N11 C13 C14 122.5(3) . . ?
C12 C13 C14 128.4(3) . . ?
C13 C14 C15 112.4(3) . . ?
C13 C14 C16 109.6(3) . . ?
C15 C14 C16 110.6(3) . . ?
C13' C14' C16' 111.2(3) . . ?
C13' C14' C15' 110.2(3) . . ?
C16' C14' C15' 110.6(3) . . ?
N22' C21' C22' 108.8(3) . . ?
N22 C21 C22 108.9(3) . . ?
C21' C22' C23' 105.8(3) . . ?
C21 C22 C23 105.8(3) . . ?
N21' C23' C22' 109.8(3) . . ?
N21' C23' C24' 122.9(3) . . ?
C22' C23' C24' 127.4(3) . . ?
N21 C23 C22 109.4(3) . . ?
N21 C23 C24 123.6(3) . . ?
C22 C23 C24 127.0(3) . . ?
C23' C24' C26' 109.6(3) . . ?
C23' C24' C25' 110.9(3) . . ?
C26' C24' C25' 111.7(4) . . ?
C23 C24 C25 111.3(3) . . ?
C23 C24 C26 109.9(3) . . ?
C25 C24 C26 111.3(3) . . ?
N32 C31 C32 108.8(3) . . ?
N32' C31' C32' 109.1(3) . . ?
C31 C32 C33 105.5(3) . . ?
C31' C32' C33' 105.4(3) . . ?
N31 C33 C32 109.7(3) . . ?
N31 C33 C34 124.3(3) . . ?
C32 C33 C34 126.0(3) . . ?
N31' C33' C32' 109.6(3) . . ?
N31' C33' C34' 123.2(3) . . ?
C32' C33' C34' 127.0(3) . . ?
C35A C34' C36' 119.2(4) . . ?
C35A C34' C33' 112.1(4) . . ?
C36' C34' C33' 112.7(3) . . ?
C35A C34' C35B 25.9(4) . . ?
C36' C34' C35B 100.9(4) . . ?
C33' C34' C35B 107.9(4) . . ?
C33 C34 C35 110.7(3) . . ?
C33 C34 C36 110.1(3) . . ?
C35 C34 C36 110.9(3) . . ?
C46 C41 C42 119.5(3) . . ?
C46 C41 N1 116.6(3) . . ?
C42 C41 N1 123.9(3) . . ?
C46' C41' C42' 120.3(3) . . ?
C46' C41' N1' 117.1(3) . . ?
C42' C41' N1' 122.4(3) . . ?
C43 C42 C41 120.0(3) . . ?
C43' C42' C41' 119.5(3) . . ?
C44 C43 C42 119.7(3) . . ?
C44' C43' C42' 118.7(3) . . ?
C45' C44' C43' 122.3(3) . . ?
C45' C44' Cl1' 119.0(3) . . ?
C43' C44' Cl1' 118.7(3) . . ?
C43 C44 C45 120.9(3) . . ?
C43 C44 Cl1 118.9(2) . . ?
C45 C44 Cl1 120.2(2) . . ?
C44 C45 C46 119.3(3) . . ?
C44' C45' C46' 118.8(3) . . ?
C45' C46' C41' 120.3(3) . . ?
C45 C46 C41 120.5(3) . . ?
C7' N1' C41' 127.5(3) . . ?
C7 N1 C41 127.9(3) . . ?
C13' N11' N12' 107.4(2) . . ?
C13' N11' Mo1' 130.03(19) . . ?
N12' N11' Mo1' 122.56(18) . . ?
C13 N11 N12 107.1(2) . . ?
C13 N11 Mo1 129.7(2) . . ?
N12 N11 Mo1 122.80(18) . . ?
C11 N12 N11 108.7(2) . . ?
C11 N12 B1 129.5(3) . . ?
N11 N12 B1 121.8(3) . . ?
C11' N12' N11' 108.8(2) . . ?
C11' N12' B1' 129.1(2) . . ?
N11' N12' B1' 122.0(2) . . ?
C23' N21' N22' 106.2(2) . . ?
C23' N21' Mo1' 131.96(19) . . ?
N22' N21' Mo1' 121.88(18) . . ?
C23 N21 N22 106.8(2) . . ?
C23 N21 Mo1 132.4(2) . . ?
N22 N21 Mo1 120.70(18) . . ?
C21' N22' N21' 109.6(2) . . ?
C21' N22' B1' 131.0(3) . . ?
N21' N22' B1' 119.4(2) . . ?
C21 N22 N21 109.1(3) . . ?
C21 N22 B1 130.1(3) . . ?
N21 N22 B1 120.6(2) . . ?
C33' N31' N32' 106.6(2) . . ?
C33' N31' Mo1' 132.3(2) . . ?
N32' N31' Mo1' 121.06(19) . . ?
C33 N31 N32 105.8(2) . . ?
C33 N31 Mo1 133.3(2) . . ?
N32 N31 Mo1 120.88(17) . . ?
C31' N32' N31' 109.4(3) . . ?
C31' N32' B1' 130.1(3) . . ?
N31' N32' B1' 120.5(2) . . ?
C31 N32 N31 110.2(2) . . ?
C31 N32 B1 129.4(3) . . ?
N31 N32 B1 120.3(2) . . ?
C1' O1' Mo1' 135.58(18) . . ?
C1 O1 Mo1 131.73(18) . . ?
O3' Mo1' O2' 102.60(10) . . ?
O3' Mo1' O1' 102.98(9) . . ?
O2' Mo1' O1' 100.43(10) . . ?
O3' Mo1' N11' 92.66(10) . . ?
O2' Mo1' N11' 94.15(10) . . ?
O1' Mo1' N11' 155.62(9) . . ?
O3' Mo1' N31' 165.00(10) . . ?
O2' Mo1' N31' 89.60(10) . . ?
O1' Mo1' N31' 83.02(8) . . ?
N11' Mo1' N31' 77.61(9) . . ?
O3' Mo1' N21' 87.38(9) . . ?
O2' Mo1' N21' 169.43(9) . . ?
O1' Mo1' N21' 80.41(9) . . ?
N11' Mo1' N21' 81.77(9) . . ?
N31' Mo1' N21' 80.02(9) . . ?
O2 Mo1 O3 102.86(10) . . ?
O2 Mo1 O1 99.13(9) . . ?
O3 Mo1 O1 99.63(10) . . ?
O2 Mo1 N11 94.26(10) . . ?
O3 Mo1 N11 91.83(10) . . ?
O1 Mo1 N11 159.92(8) . . ?
O2 Mo1 N21 167.13(10) . . ?
O3 Mo1 N21 89.35(9) . . ?
O1 Mo1 N21 82.55(9) . . ?
N11 Mo1 N21 81.14(9) . . ?
O2 Mo1 N31 89.59(9) . . ?
O3 Mo1 N31 166.25(9) . . ?
O1 Mo1 N31 83.87(9) . . ?
N11 Mo1 N31 81.32(9) . . ?
N21 Mo1 N31 77.87(9) . . ?
N32 B1 N22 108.3(3) . . ?
N32 B1 N12 108.3(2) . . ?
N22 B1 N12 108.5(3) . . ?
N32' B1' N22' 109.3(3) . . ?
N32' B1' N12' 107.3(3) . . ?
N22' B1' N12' 108.9(2) . . ?
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 1.363(3) . ?
C1 C2 1.395(4) . ?
C1 C6 1.401(4) . ?
C1' O1' 1.356(3) . ?
C1' C2' 1.390(4) . ?
C1' C6' 1.410(4) . ?
C2' C3' 1.373(4) . ?
C2 C3 1.389(4) . ?
C3 C4 1.379(5) . ?
C3' C4' 1.392(5) . ?
C4 C5 1.387(4) . ?
C4' C5' 1.377(4) . ?
C5' C6' 1.393(4) . ?
C5 C6 1.395(4) . ?
C6' C7' 1.499(4) . ?
C6 C7 1.511(4) . ?
C7' O4' 1.225(4) . ?
C7' N1' 1.358(4) . ?
C7 O4 1.219(3) . ?
C7 N1 1.352(4) . ?
C11 N12 1.340(4) . ?
C11 C12 1.374(5) . ?
C11' N12' 1.332(4) . ?
C11' C12' 1.373(4) . ?
C12 C13 1.392(5) . ?
C12' C13' 1.387(4) . ?
C13' N11' 1.350(4) . ?
C13' C14' 1.507(4) . ?
C13 N11 1.361(4) . ?
C13 C14 1.512(4) . ?
C14 C15 1.522(5) . ?
C14 C16 1.530(5) . ?
C14' C16' 1.526(5) . ?
C14' C15' 1.527(5) . ?
C21' N22' 1.343(4) . ?
C21' C22' 1.365(4) . ?
C21 N22 1.328(4) . ?
C21 C22 1.367(5) . ?
C22' C23' 1.390(4) . ?
C22 C23 1.385(4) . ?
C23' N21' 1.350(4) . ?
C23' C24' 1.504(4) . ?
C23 N21 1.336(4) . ?
C23 C24 1.502(4) . ?
C24' C26' 1.514(6) . ?
C24' C25' 1.516(5) . ?
C24 C25 1.510(5) . ?
C24 C26 1.533(5) . ?
C31 N32 1.331(4) . ?
C31 C32 1.372(4) . ?
C31' N32' 1.334(4) . ?
C31' C32' 1.374(5) . ?
C32 C33 1.398(4) . ?
C32' C33' 1.388(4) . ?
C33 N31 1.352(4) . ?
C33 C34 1.494(4) . ?
C33' N31' 1.348(4) . ?
C33' C34' 1.508(4) . ?
C34' C35A 1.437(8) . ?
C34' C36' 1.491(5) . ?
C34' C35B 1.592(8) . ?
C34 C35 1.526(5) . ?
C34 C36 1.532(4) . ?
C41 C46 1.384(4) . ?
C41 C42 1.391(4) . ?
C41 N1 1.416(4) . ?
C41' C46' 1.382(5) . ?
C41' C42' 1.392(5) . ?
C41' N1' 1.414(4) . ?
C42 C43 1.382(4) . ?
C42' C43' 1.388(4) . ?
C43 C44 1.374(4) . ?
C43' C44' 1.381(5) . ?
C44' C45' 1.373(5) . ?
C44' Cl1' 1.746(3) . ?
C44 C45 1.380(4) . ?
C44 Cl1 1.742(3) . ?
C45 C46 1.380(4) . ?
C45' C46' 1.380(4) . ?
N11' N12' 1.368(3) . ?
N11' Mo1' 2.176(2) . ?
N11 N12 1.374(3) . ?
N11 Mo1 2.170(3) . ?
N12 B1 1.542(4) . ?
N12' B1' 1.560(4) . ?
N21' N22' 1.371(3) . ?
N21' Mo1' 2.324(2) . ?
N21 N22 1.373(3) . ?
N21 Mo1 2.308(2) . ?
N22' B1' 1.526(4) . ?
N22 B1 1.539(4) . ?
N31' N32' 1.369(3) . ?
N31' Mo1' 2.316(3) . ?
N31 N32 1.377(3) . ?
N31 Mo1 2.325(2) . ?
N32' B1' 1.524(5) . ?
N32 B1 1.523(4) . ?
O1' Mo1' 1.941(2) . ?
O1 Mo1 1.953(2) . ?
O2 Mo1 1.685(2) . ?
O2' Mo1' 1.697(2) . ?
O3 Mo1 1.702(2) . ?
O3' Mo1' 1.694(2) . ?
