##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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# Crystallographica Section E. It conforms to the requirements of Notes      #
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#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
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#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2010-11-03
_journal_date_accepted     2010-11-05
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue     12
_journal_page_first     m1541
_journal_page_last     m1542
_journal_paper_category     QM
_journal_coeditor_code     HB5724
_publ_contact_author_name     'Kassim, Mohammad B.'
_publ_contact_author_address
;
 School of Chemical Sciences & Food Technology,
 Faculty of Science & Technology,
 Universiti Kebangsaan Malaysia,
 43600 Selangor.
;
_publ_contact_author_email     'mbkassim@ukm.my'
_publ_contact_author_fax     '+603 8921 5410'
_publ_contact_author_phone     '+603 8921 3980'
_publ_section_title
;\
Bis(4-hydroxybenzonitrileato)[hydrotris(3,5-dimethylpyrazolyl)borato]\
nitrosylmolybdenum(II)--4-hydroxybenzonitrile--dichloromethane (1/1/1)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Kassim, Mohammad B.'
;
Present address: School of Chemical Sciences and Food Technology,
Universiti Kebangsaan Malaysia,
43600 Bangi Selangor, Malaysia.
;
;
School of Chemistry
University of Bristol
Cantock Close
BS8 ITS Bristol
England
;
    'McCleverty, Jon A.' .
;
School of Chemistry
University of Bristol
Cantock Close
BS8 ITS Bristol
England
;
data_I
_chemical_name_systematic
;
Bis(4-hydroxybenzonitrileato)[hydrotris(3,5-
dimethylpyrazolyl)borato]nitrosylmolybdenum(II)--4-hydroxybenzonitrile--
dichloromethane
(1/1/1)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C29 H30 B Mo N9 O3, C7 H5 N O, C H2 Cl2'
_chemical_formula_sum     'C37 H37 B Cl2 Mo N10 O4'
_chemical_formula_iupac
                   '[Mo (C15 H22 B N6) (C7 H4 N O)2 (N O)], C7 H5 N O, C H2 Cl2'
_chemical_formula_weight     863.42
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     11.9792(19)
_cell_length_b     12.630(2)
_cell_length_c     12.891(2)
_cell_angle_alpha     90.120(3)
_cell_angle_beta     92.459(3)
_cell_angle_gamma     94.300(3)
_cell_volume     1943.0(5)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     3353
_cell_measurement_theta_min     1.60
_cell_measurement_theta_max     27.51
_cell_measurement_temperature     173(2)
_exptl_crystal_description     'plate'
_exptl_crystal_colour     'dark brown'
_exptl_crystal_size_max     0.18
_exptl_crystal_size_mid     0.10
_exptl_crystal_size_min     0.05
_exptl_crystal_density_diffrn     1.476
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     884
_exptl_absorpt_coefficient_mu     0.529
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2000)'
_exptl_absorpt_correction_T_min     0.938
_exptl_absorpt_correction_T_max     0.974
_exptl_special_details
;
The crystal was placed in the cold stream of an Oxford Cryosystems open-flow
nitrogen cryostat [Cosier, J. & Glazer, A. M. (1986).
J. Appl. Cryst. 19,
105--107] with a nominal stability of 0.1 K.
;
_diffrn_ambient_temperature     173(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     'Parallel, Graphite'
_diffrn_measurement_device_type     'Bruker SMART APEX CCD'
_diffrn_measurement_method     ω/2θ
_diffrn_detector_area_resol_mean     .
_diffrn_reflns_number     19938
_diffrn_reflns_av_R_equivalents     0.0663
_diffrn_reflns_av_sigmaI/netI     0.1172
_diffrn_reflns_theta_min     1.58
_diffrn_reflns_theta_max     27.51
_diffrn_reflns_theta_full     27.51
_diffrn_measured_fraction_theta_max     0.988
_diffrn_measured_fraction_theta_full     0.988
_diffrn_reflns_limit_h_min     -15
_diffrn_reflns_limit_h_max     15
_diffrn_reflns_limit_k_min     -16
_diffrn_reflns_limit_k_max     16
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     16
_diffrn_standards_number     19938
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     8844
_reflns_number_gt     5548
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1075
_refine_ls_R_factor_gt     0.0524
_refine_ls_wR_factor_gt     0.1109
_refine_ls_wR_factor_ref     0.1286
_refine_ls_goodness_of_fit_ref     0.984
_refine_ls_restrained_S_all     0.984
_refine_ls_number_reflns     8844
_refine_ls_number_parameters     500
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0563P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.592
_refine_diff_density_min     -0.686
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'Mo' 'Mo' -1.6832 0.6857
                         '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'
    'C' 'C' 0.0033 0.0016
                         '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'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2000)'
_computing_cell_refinement     'SAINT (Bruker, 2000)'
_computing_data_reduction     'SAINT (Bruker, 2000)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
;
PLATON (Spek, 2009) and SHELXTL (Sheldrick, 2008)
;
_computing_publication_material     'PLATON (Spek, 2009)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Mo Mo1 0.73371(3) 0.79886(3) 0.61020(3) 0.01838(11) Uani d . 1 . .
    Cl Cl1 0.10962(12) 0.73930(12) 0.85992(11) 0.0521(4) Uani d . 1 . .
    Cl Cl2 0.11742(12) 0.51320(11) 0.90460(11) 0.0526(4) Uani d . 1 . .
    O O1 0.7960(2) 0.8548(2) 0.7431(2) 0.0219(6) Uani d . 1 . .
    O O2 0.8338(2) 0.6892(2) 0.5782(2) 0.0244(7) Uani d . 1 . .
    O O3 0.8373(3) 0.9671(3) 0.4762(2) 0.0372(8) Uani d . 1 . .
    O O4 0.6205(3) 0.6806(2) 1.0784(2) 0.0334(8) Uani d . 1 . .
    H H4A 0.5905 0.6522 1.1283 0.050 Uiso calc R 1 . .
    N N1 0.5443(3) 0.6553(3) 0.7131(2) 0.0190(7) Uani d . 1 . .
    N N2 0.6586(3) 0.6735(3) 0.7118(2) 0.0187(8) Uani d . 1 . .
    N N3 0.4812(3) 0.8253(3) 0.6395(2) 0.0192(7) Uani d . 1 . .
    N N4 0.5838(3) 0.8832(3) 0.6333(2) 0.0195(8) Uani d . 1 . .
    N N5 0.5173(3) 0.6799(3) 0.5197(2) 0.0203(8) Uani d . 1 . .
    N N6 0.6173(3) 0.7294(3) 0.4898(2) 0.0204(8) Uani d . 1 . .
    N N7 0.7943(3) 0.8988(3) 0.5306(3) 0.0250(8) Uani d . 1 . .
    N N8 1.1473(3) 1.2538(3) 0.9349(3) 0.0345(10) Uani d . 1 . .
    N N9 1.2037(4) 0.6758(4) 0.2015(3) 0.0447(11) Uani d . 1 . .
    N N10 0.2755(3) 1.0246(3) 0.8680(3) 0.0385(10) Uani d . 1 . .
    C C1 0.5158(4) 0.5900(3) 0.7920(3) 0.0224(9) Uani d . 1 . .
    C C2 0.6143(4) 0.5627(3) 0.8408(3) 0.0265(10) Uani d . 1 . .
    H H2A 0.6209 0.5175 0.8972 0.032 Uiso calc R 1 . .
    C C3 0.7015(4) 0.6152(3) 0.7898(3) 0.0229(9) Uani d . 1 . .
    C C4 0.3968(4) 0.5638(4) 0.8183(4) 0.0340(11) Uani d . 1 . .
    H H4B 0.3481 0.5955 0.7682 0.051 Uiso calc R 1 . .
    H H4C 0.3848 0.5910 0.8862 0.051 Uiso calc R 1 . .
    H H4D 0.3810 0.4882 0.8173 0.051 Uiso calc R 1 . .
    C C5 0.8241(4) 0.6155(4) 0.8143(3) 0.0307(11) Uani d . 1 . .
    H H5A 0.8640 0.6592 0.7652 0.046 Uiso calc R 1 . .
    H H5B 0.8466 0.5443 0.8104 0.046 Uiso calc R 1 . .
    H H5C 0.8407 0.6432 0.8831 0.046 Uiso calc R 1 . .
    C C6 0.3999(3) 0.8931(3) 0.6482(3) 0.0213(9) Uani d . 1 . .
    C C7 0.4492(4) 0.9948(3) 0.6481(3) 0.0246(10) Uani d . 1 . .
    H H7A 0.4133 1.0572 0.6537 0.029 Uiso calc R 1 . .
    C C8 0.5630(4) 0.9862(3) 0.6380(3) 0.0225(9) Uani d . 1 . .
    C C9 0.2803(3) 0.8542(4) 0.6581(3) 0.0294(10) Uani d . 1 . .
    H H9A 0.2734 0.7780 0.6553 0.044 Uiso calc R 1 . .
    H H9B 0.2357 0.8818 0.6022 0.044 Uiso calc R 1 . .
    H H9C 0.2546 0.8777 0.7232 0.044 Uiso calc R 1 . .
    C C10 0.6525(4) 1.0744(4) 0.6366(3) 0.0318(11) Uani d . 1 . .
    H H10A 0.7238 1.0457 0.6293 0.048 Uiso calc R 1 . .
    H H10B 0.6537 1.1140 0.7003 0.048 Uiso calc R 1 . .
    H H10C 0.6379 1.1204 0.5792 0.048 Uiso calc R 1 . .
    C C11 0.4625(4) 0.6304(3) 0.4370(3) 0.0224(9) Uani d . 1 . .
    C C12 0.5288(4) 0.6482(3) 0.3529(3) 0.0253(10) Uani d . 1 . .
    H H12A 0.5131 0.6230 0.2856 0.030 Uiso calc R 1 . .
    C C13 0.6228(4) 0.7104(3) 0.3872(3) 0.0214(9) Uani d . 1 . .
    C C14 0.3518(4) 0.5694(4) 0.4444(3) 0.0322(11) Uani d . 1 . .
    H H14A 0.3280 0.5725 0.5145 0.048 Uiso calc R 1 . .
    H H14B 0.3585 0.4967 0.4252 0.048 Uiso calc R 1 . .
    H H14C 0.2978 0.5996 0.3985 0.048 Uiso calc R 1 . .
    C C15 0.7181(4) 0.7532(4) 0.3242(3) 0.0288(11) Uani d . 1 . .
    H H15A 0.7720 0.7940 0.3682 0.043 Uiso calc R 1 . .
    H H15B 0.6903 0.7977 0.2701 0.043 Uiso calc R 1 . .
    H H15C 0.7531 0.6953 0.2938 0.043 Uiso calc R 1 . .
    C C16 0.8660(3) 0.9372(3) 0.7777(3) 0.0209(9) Uani d . 1 . .
    C C17 0.8478(3) 0.9804(3) 0.8746(3) 0.0253(10) Uani d . 1 . .
    H H17A 0.7876 0.9534 0.9123 0.030 Uiso calc R 1 . .
    C C18 0.9183(4) 1.0624(4) 0.9145(3) 0.0286(10) Uani d . 1 . .
    H H18A 0.9050 1.0915 0.9788 0.034 Uiso calc R 1 . .
    C C19 1.0096(3) 1.1025(3) 0.8595(3) 0.0227(9) Uani d . 1 . .
    C C20 1.0283(4) 1.0589(4) 0.7636(3) 0.0291(11) Uani d . 1 . .
    H H20A 1.0892 1.0851 0.7265 0.035 Uiso calc R 1 . .
    C C21 0.9575(4) 0.9774(4) 0.7231(3) 0.0309(11) Uani d . 1 . .
    H H21A 0.9706 0.9487 0.6586 0.037 Uiso calc R 1 . .
    C C22 1.0870(4) 1.1871(4) 0.9021(3) 0.0283(10) Uani d . 1 . .
    C C23 0.9139(3) 0.6850(3) 0.5062(3) 0.0228(9) Uani d . 1 . .
    C C24 0.9115(4) 0.5955(4) 0.4432(3) 0.0314(11) Uani d . 1 . .
    H H24A 0.8589 0.5388 0.4531 0.038 Uiso calc R 1 . .
    C C25 0.9872(4) 0.5906(4) 0.3657(3) 0.0338(11) Uani d . 1 . .
    H H25A 0.9849 0.5310 0.3230 0.041 Uiso calc R 1 . .
    C C26 1.0665(4) 0.6743(4) 0.3515(3) 0.0261(10) Uani d . 1 . .
    C C27 1.0730(4) 0.7615(4) 0.4182(4) 0.0342(11) Uani d . 1 . .
    H H27A 1.1277 0.8169 0.4105 0.041 Uiso calc R 1 . .
    C C28 0.9978(4) 0.7648(4) 0.4957(3) 0.0323(11) Uani d . 1 . .
    H H28A 1.0036 0.8218 0.5418 0.039 Uiso calc R 1 . .
    C C29 1.1427(4) 0.6732(4) 0.2677(4) 0.0317(11) Uani d . 1 . .
    C C30 0.3336(4) 0.9645(4) 0.9018(3) 0.0302(11) Uani d . 1 . .
    C C31 0.4072(4) 0.8889(4) 0.9451(3) 0.0268(10) Uani d . 1 . .
    C C32 0.3746(4) 0.8264(4) 1.0294(3) 0.0317(11) Uani d . 1 . .
    H H32A 0.3044 0.8317 1.0562 0.038 Uiso calc R 1 . .
    C C33 0.4462(4) 0.7573(4) 1.0728(3) 0.0304(11) Uani d . 1 . .
    H H33A 0.4241 0.7159 1.1290 0.036 Uiso calc R 1 . .
    C C34 0.5512(4) 0.7487(3) 1.0335(3) 0.0257(10) Uani d . 1 . .
    C C35 0.5824(4) 0.8075(3) 0.9467(3) 0.0243(10) Uani d . 1 . .
    H H35A 0.6512 0.7993 0.9182 0.029 Uiso calc R 1 . .
    C C36 0.5121(4) 0.8775(3) 0.9033(3) 0.0238(10) Uani d . 1 . .
    H H36A 0.5338 0.9174 0.8460 0.029 Uiso calc R 1 . .
    C C37 0.1033(5) 0.6406(4) 0.9550(4) 0.0489(14) Uani d . 1 . .
    H H37A 0.0322 0.6409 0.9882 0.059 Uiso calc R 1 . .
    H H37B 0.1625 0.6570 1.0076 0.059 Uiso calc R 1 . .
    B B1 0.4723(4) 0.7041(4) 0.6283(4) 0.0223(11) Uani d . 1 . .
    H H1 0.386(3) 0.671(3) 0.629(3) 0.009(9) Uiso d . 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Mo1 N7 . 1.762(4) y
    Mo1 O1 . 1.949(3) y
    Mo1 O2 . 1.954(3) y
    Mo1 N6 . 2.179(3) y
    Mo1 N4 . 2.186(3) y
    Mo1 N2 . 2.220(3) y
    Cl1 C37 . 1.750(5) ?
    Cl2 C37 . 1.757(5) ?
    O1 C16 . 1.348(5) ?
    O2 C23 . 1.366(5) ?
    O3 N7 . 1.211(4) ?
    O4 C34 . 1.353(5) ?
    O4 H4A . 0.8200 ?
    N1 C1 . 1.350(5) ?
    N1 N2 . 1.372(4) ?
    N1 B1 . 1.523(6) ?
    N2 C3 . 1.354(5) ?
    N3 C6 . 1.352(5) ?
    N3 N4 . 1.387(4) ?
    N3 B1 . 1.532(6) ?
    N4 C8 . 1.345(5) ?
    N5 C11 . 1.355(5) ?
    N5 N6 . 1.379(4) ?
    N5 B1 . 1.560(5) ?
    N6 C13 . 1.349(5) ?
    N8 C22 . 1.136(5) ?
    N9 C29 . 1.146(5) ?
    N10 C30 . 1.143(6) ?
    C1 C2 . 1.379(6) ?
    C1 C4 . 1.493(6) ?
    C2 C3 . 1.386(6) ?
    C2 H2A . 0.9300 ?
    C3 C5 . 1.489(6) ?
    C4 H4B . 0.9600 ?
    C4 H4C . 0.9600 ?
    C4 H4D . 0.9600 ?
    C5 H5A . 0.9600 ?
    C5 H5B . 0.9600 ?
    C5 H5C . 0.9600 ?
    C6 C7 . 1.373(6) ?
    C6 C9 . 1.491(6) ?
    C7 C8 . 1.388(6) ?
    C7 H7A . 0.9300 ?
    C8 C10 . 1.488(6) ?
    C9 H9A . 0.9600 ?
    C9 H9B . 0.9600 ?
    C9 H9C . 0.9600 ?
    C10 H10A . 0.9600 ?
    C10 H10B . 0.9600 ?
    C10 H10C . 0.9600 ?
    C11 C12 . 1.380(6) ?
    C11 C14 . 1.489(6) ?
    C12 C13 . 1.380(6) ?
    C12 H12A . 0.9300 ?
    C13 C15 . 1.498(6) ?
    C14 H14A . 0.9600 ?
    C14 H14B . 0.9600 ?
    C14 H14C . 0.9600 ?
    C15 H15A . 0.9600 ?
    C15 H15B . 0.9600 ?
    C15 H15C . 0.9600 ?
    C16 C21 . 1.392(6) ?
    C16 C17 . 1.395(5) ?
    C17 C18 . 1.372(6) ?
    C17 H17A . 0.9300 ?
    C18 C19 . 1.394(6) ?
    C18 H18A . 0.9300 ?
    C19 C20 . 1.386(6) ?
    C19 C22 . 1.452(6) ?
    C20 C21 . 1.372(6) ?
    C20 H20A . 0.9300 ?
    C21 H21A . 0.9300 ?
    C23 C28 . 1.380(6) ?
    C23 C24 . 1.389(6) ?
    C24 C25 . 1.382(6) ?
    C24 H24A . 0.9300 ?
    C25 C26 . 1.385(6) ?
    C25 H25A . 0.9300 ?
    C26 C27 . 1.391(6) ?
    C26 C29 . 1.445(6) ?
    C27 C28 . 1.377(6) ?
    C27 H27A . 0.9300 ?
    C28 H28A . 0.9300 ?
    C30 C31 . 1.444(7) ?
    C31 C32 . 1.397(6) ?
    C31 C36 . 1.405(6) ?
    C32 C33 . 1.372(6) ?
    C32 H32A . 0.9300 ?
    C33 C34 . 1.388(6) ?
    C33 H33A . 0.9300 ?
    C34 C35 . 1.393(6) ?
    C35 C36 . 1.370(6) ?
    C35 H35A . 0.9300 ?
    C36 H36A . 0.9300 ?
    C37 H37A . 0.9700 ?
    C37 H37B . 0.9700 ?
    B1 H1 . 1.09(4) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N7 Mo1 O1 . . 97.65(13) ?
    N7 Mo1 O2 . . 97.14(14) ?
    O1 Mo1 O2 . . 102.85(11) ?
    N7 Mo1 N6 . . 95.33(14) ?
    O1 Mo1 N6 . . 162.05(11) ?
    O2 Mo1 N6 . . 87.73(12) ?
    N7 Mo1 N4 . . 93.57(14) ?
    O1 Mo1 N4 . . 88.99(12) ?
    O2 Mo1 N4 . . 162.77(12) ?
    N6 Mo1 N4 . . 77.84(12) ?
    N7 Mo1 N2 . . 179.42(15) ?
    O1 Mo1 N2 . . 81.80(11) ?
    O2 Mo1 N2 . . 82.84(12) ?
    N6 Mo1 N2 . . 85.25(12) ?
    N4 Mo1 N2 . . 86.58(12) ?
    C16 O1 Mo1 . . 137.6(2) ?
    C23 O2 Mo1 . . 131.6(3) ?
    C34 O4 H4A . . 109.5 ?
    C1 N1 N2 . . 110.3(3) ?
    C1 N1 B1 . . 130.9(4) ?
    N2 N1 B1 . . 118.8(3) ?
    C3 N2 N1 . . 106.4(3) ?
    C3 N2 Mo1 . . 133.0(3) ?
    N1 N2 Mo1 . . 119.9(2) ?
    C6 N3 N4 . . 109.1(3) ?
    C6 N3 B1 . . 130.0(3) ?
    N4 N3 B1 . . 120.6(3) ?
    C8 N4 N3 . . 106.5(3) ?
    C8 N4 Mo1 . . 134.3(3) ?
    N3 N4 Mo1 . . 119.1(2) ?
    C11 N5 N6 . . 109.8(3) ?
    C11 N5 B1 . . 128.8(4) ?
    N6 N5 B1 . . 120.1(3) ?
    C13 N6 N5 . . 106.5(3) ?
    C13 N6 Mo1 . . 134.9(3) ?
    N5 N6 Mo1 . . 118.1(2) ?
    O3 N7 Mo1 . . 179.1(3) ?
    N1 C1 C2 . . 107.0(4) ?
    N1 C1 C4 . . 122.2(4) ?
    C2 C1 C4 . . 130.6(4) ?
    C1 C2 C3 . . 107.1(4) ?
    C1 C2 H2A . . 126.5 ?
    C3 C2 H2A . . 126.5 ?
    N2 C3 C2 . . 109.1(4) ?
    N2 C3 C5 . . 122.4(4) ?
    C2 C3 C5 . . 128.5(4) ?
    C1 C4 H4B . . 109.5 ?
    C1 C4 H4C . . 109.5 ?
    H4B C4 H4C . . 109.5 ?
    C1 C4 H4D . . 109.5 ?
    H4B C4 H4D . . 109.5 ?
    H4C C4 H4D . . 109.5 ?
    C3 C5 H5A . . 109.5 ?
    C3 C5 H5B . . 109.5 ?
    H5A C5 H5B . . 109.5 ?
    C3 C5 H5C . . 109.5 ?
    H5A C5 H5C . . 109.5 ?
    H5B C5 H5C . . 109.5 ?
    N3 C6 C7 . . 108.1(4) ?
    N3 C6 C9 . . 121.6(4) ?
    C7 C6 C9 . . 130.2(4) ?
    C6 C7 C8 . . 106.5(4) ?
    C6 C7 H7A . . 126.7 ?
    C8 C7 H7A . . 126.7 ?
    N4 C8 C7 . . 109.7(4) ?
    N4 C8 C10 . . 123.2(4) ?
    C7 C8 C10 . . 127.1(4) ?
    C6 C9 H9A . . 109.5 ?
    C6 C9 H9B . . 109.5 ?
    H9A C9 H9B . . 109.5 ?
    C6 C9 H9C . . 109.5 ?
    H9A C9 H9C . . 109.5 ?
    H9B C9 H9C . . 109.5 ?
    C8 C10 H10A . . 109.5 ?
    C8 C10 H10B . . 109.5 ?
    H10A C10 H10B . . 109.5 ?
    C8 C10 H10C . . 109.5 ?
    H10A C10 H10C . . 109.5 ?
    H10B C10 H10C . . 109.5 ?
    N5 C11 C12 . . 107.0(4) ?
    N5 C11 C14 . . 122.7(4) ?
    C12 C11 C14 . . 130.3(4) ?
    C13 C12 C11 . . 107.3(4) ?
    C13 C12 H12A . . 126.4 ?
    C11 C12 H12A . . 126.4 ?
    N6 C13 C12 . . 109.4(4) ?
    N6 C13 C15 . . 123.2(4) ?
    C12 C13 C15 . . 127.5(4) ?
    C11 C14 H14A . . 109.5 ?
    C11 C14 H14B . . 109.5 ?
    H14A C14 H14B . . 109.5 ?
    C11 C14 H14C . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    H14B C14 H14C . . 109.5 ?
    C13 C15 H15A . . 109.5 ?
    C13 C15 H15B . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    C13 C15 H15C . . 109.5 ?
    H15A C15 H15C . . 109.5 ?
    H15B C15 H15C . . 109.5 ?
    O1 C16 C21 . . 122.9(4) ?
    O1 C16 C17 . . 117.9(4) ?
    C21 C16 C17 . . 119.1(4) ?
    C18 C17 C16 . . 120.2(4) ?
    C18 C17 H17A . . 119.9 ?
    C16 C17 H17A . . 119.9 ?
    C17 C18 C19 . . 120.5(4) ?
    C17 C18 H18A . . 119.8 ?
    C19 C18 H18A . . 119.8 ?
    C20 C19 C18 . . 119.3(4) ?
    C20 C19 C22 . . 119.6(4) ?
    C18 C19 C22 . . 121.1(4) ?
    C21 C20 C19 . . 120.4(4) ?
    C21 C20 H20A . . 119.8 ?
    C19 C20 H20A . . 119.8 ?
    C20 C21 C16 . . 120.5(4) ?
    C20 C21 H21A . . 119.7 ?
    C16 C21 H21A . . 119.7 ?
    N8 C22 C19 . . 179.4(5) ?
    O2 C23 C28 . . 122.6(4) ?
    O2 C23 C24 . . 118.2(4) ?
    C28 C23 C24 . . 119.2(4) ?
    C25 C24 C23 . . 120.0(4) ?
    C25 C24 H24A . . 120.0 ?
    C23 C24 H24A . . 120.0 ?
    C24 C25 C26 . . 120.1(4) ?
    C24 C25 H25A . . 119.9 ?
    C26 C25 H25A . . 119.9 ?
    C25 C26 C27 . . 119.9(4) ?
    C25 C26 C29 . . 121.1(4) ?
    C27 C26 C29 . . 119.0(4) ?
    C28 C27 C26 . . 119.3(4) ?
    C28 C27 H27A . . 120.4 ?
    C26 C27 H27A . . 120.4 ?
    C27 C28 C23 . . 121.2(4) ?
    C27 C28 H28A . . 119.4 ?
    C23 C28 H28A . . 119.4 ?
    N9 C29 C26 . . 177.8(5) ?
    N10 C30 C31 . . 179.6(5) ?
    C32 C31 C36 . . 119.3(4) ?
    C32 C31 C30 . . 120.1(4) ?
    C36 C31 C30 . . 120.6(4) ?
    C33 C32 C31 . . 120.0(4) ?
    C33 C32 H32A . . 120.0 ?
    C31 C32 H32A . . 120.0 ?
    C32 C33 C34 . . 120.5(4) ?
    C32 C33 H33A . . 119.7 ?
    C34 C33 H33A . . 119.7 ?
    O4 C34 C33 . . 119.3(4) ?
    O4 C34 C35 . . 121.0(4) ?
    C33 C34 C35 . . 119.7(4) ?
    C36 C35 C34 . . 120.3(4) ?
    C36 C35 H35A . . 119.9 ?
    C34 C35 H35A . . 119.9 ?
    C35 C36 C31 . . 120.1(4) ?
    C35 C36 H36A . . 120.0 ?
    C31 C36 H36A . . 120.0 ?
    Cl1 C37 Cl2 . . 112.9(3) ?
    Cl1 C37 H37A . . 109.0 ?
    Cl2 C37 H37A . . 109.0 ?
    Cl1 C37 H37B . . 109.0 ?
    Cl2 C37 H37B . . 109.0 ?
    H37A C37 H37B . . 107.8 ?
    N1 B1 N3 . . 110.1(3) ?
    N1 B1 N5 . . 109.8(3) ?
    N3 B1 N5 . . 106.2(3) ?
    N1 B1 H1 . . 111.3(19) ?
    N3 B1 H1 . . 111.6(19) ?
    N5 B1 H1 . . 107.7(18) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_D
    _geom_hbond_site_symmetry_H
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    C5 H5A O2 . . 1_555 0.96 2.46 3.189(5) 133 yes
    C10 H10A N7 . . 1_555 0.96 2.47 3.228(6) 136 yes
    C15 H15A N7 . . 1_555 0.96 2.47 3.288(6) 143 yes
    C4 H4D O4 . . 2_667 0.96 2.52 3.360(6) 146 yes
    C9 H9B O3 . . 2_676 0.96 2.37 3.219(6) 147 yes
    C37 H37B N9 . . 1_456 0.96 2.53 3.366(7) 144 yes
