#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:16:47 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180385 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/54/7205497.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_7205497
loop_
_publ_author_name
'Morales, Dolores'
'Pérez, Julio'
'Martínez-García, Héctor'
'Puerto, Marcos'
'del Río, Ignacio'
_publ_section_title
;
 Hydrogen-bonded adducts between neutral molecules and
 [Mo(η3-methallyl)(CO)2(HOC(py)3)]+: snapshots of a deprotonation
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              60
_journal_paper_doi               10.1039/c0ce00688b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C32 H12 B F24, C22 H20 Mo N3 O3, C4 H8 O'
_chemical_formula_sum            'C58 H40 B F24 Mo N3 O4'
_chemical_formula_weight         1405.68
_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                 94.5260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4276(2)
_cell_length_b                   18.3539(3)
_cell_length_c                   25.8077(5)
_cell_measurement_reflns_used    10165
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      0.407
_cell_volume                     5868.25(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF-2008 (Beurskens et al., 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            39251
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.304
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         10718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0492P)²+3.1760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1916
_refine_ls_wR_factor_ref         0.2204
_reflns_number_gt                8016
_reflns_number_total             10718
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            C0CE00688B.TXT
_cod_data_source_block           1H_THF_(hm667)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7205497
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
C1 C 0.8060(5) 0.8214(3) 0.7112(2) 0.0553(13) Uani 1 1 d . . .
C2 C 0.7044(4) 0.8014(3) 0.72669(18) 0.0493(12) Uani 1 1 d . . .
C3 C 0.6868(5) 0.7256(3) 0.7271(2) 0.0504(12) Uani 1 1 d . . .
C4 C 0.6225(5) 0.8561(3) 0.7424(2) 0.0608(14) Uani 1 1 d . . .
H4A H 0.6591 0.8981 0.7573 0.091 Uiso 1 1 calc R . .
H4B H 0.5793 0.8346 0.7675 0.091 Uiso 1 1 calc R . .
H4C H 0.5770 0.8704 0.7123 0.091 Uiso 1 1 calc R . .
C6 C 0.7115(5) 0.5787(3) 0.8911(3) 0.0724(17) Uani 1 1 d . . .
H6A H 0.7289 0.5937 0.9269 0.087 Uiso 1 1 calc R . .
H6B H 0.7781 0.5752 0.8740 0.087 Uiso 1 1 calc R . .
C7 C 0.6563(5) 0.5087(3) 0.8895(3) 0.088(2) Uani 1 1 d . . .
H7A H 0.6218 0.5006 0.9215 0.105 Uiso 1 1 calc R . .
H7B H 0.7069 0.4694 0.8851 0.105 Uiso 1 1 calc R . .
C8 C 0.5743(6) 0.5122(3) 0.8444(3) 0.086(2) Uani 1 1 d . . .
H8A H 0.5070 0.4902 0.8530 0.103 Uiso 1 1 calc R . .
H8B H 0.5997 0.4872 0.8146 0.103 Uiso 1 1 calc R . .
C9 C 0.5592(6) 0.5921(3) 0.8333(3) 0.093(2) Uani 1 1 d . . .
H9A H 0.5665 0.6019 0.7968 0.111 Uiso 1 1 calc R . .
H9B H 0.4879 0.6076 0.8416 0.111 Uiso 1 1 calc R . .
C31 C 0.8177(3) 0.7550(2) 0.91113(18) 0.0348(9) Uani 1 1 d . . .
C32 C 0.8402(4) 0.7380(2) 0.96223(19) 0.0412(10) Uani 1 1 d . . .
H32 H 0.7966 0.7548 0.9874 0.049 Uiso 1 1 calc R . .
C33 C 0.9307(4) 0.6945(3) 0.9759(2) 0.0535(12) Uani 1 1 d . . .
H33 H 0.9472 0.6809 1.0104 0.064 Uiso 1 1 calc R . .
C34 C 0.9945(4) 0.6721(3) 0.9380(2) 0.0535(13) Uani 1 1 d . . .
H34 H 1.0559 0.6442 0.9465 0.064 Uiso 1 1 calc R . .
C35 C 0.9668(3) 0.6911(2) 0.8878(2) 0.0457(11) Uani 1 1 d . . .
H35 H 1.0101 0.6748 0.8623 0.055 Uiso 1 1 calc R . .
C41 C 0.6269(3) 0.8109(2) 0.92180(16) 0.0359(9) Uani 1 1 d . . .
C42 C 0.5217(3) 0.8019(3) 0.90146(19) 0.0440(11) Uani 1 1 d . . .
H42 H 0.5065 0.7856 0.8675 0.053 Uiso 1 1 calc R . .
C43 C 0.4398(4) 0.8177(3) 0.9327(2) 0.0602(14) Uani 1 1 d . . .
H43 H 0.3682 0.8111 0.9202 0.072 Uiso 1 1 calc R . .
C44 C 0.4644(4) 0.8431(3) 0.9820(2) 0.0616(14) Uani 1 1 d . . .
H44 H 0.4101 0.8556 1.0032 0.074 Uiso 1 1 calc R . .
C45 C 0.5709(4) 0.8495(3) 0.9994(2) 0.0600(14) Uani 1 1 d . . .
H45 H 0.5876 0.8656 1.0333 0.072 Uiso 1 1 calc R . .
C51 C 0.7682(3) 0.8736(2) 0.87134(16) 0.0319(9) Uani 1 1 d . . .
C52 C 0.7622(3) 0.9376(2) 0.89961(18) 0.0388(10) Uani 1 1 d . . .
H52 H 0.7224 0.9396 0.9287 0.047 Uiso 1 1 calc R . .
C53 C 0.8166(3) 0.9984(2) 0.8836(2) 0.0451(11) Uani 1 1 d . . .
H53 H 0.8129 1.0422 0.9015 0.054 Uiso 1 1 calc R . .
C54 C 0.8764(4) 0.9938(2) 0.8408(2) 0.0460(11) Uani 1 1 d . . .
H54 H 0.9146 1.0340 0.8300 0.055 Uiso 1 1 calc R . .
C55 C 0.8785(4) 0.9287(2) 0.81436(19) 0.0436(11) Uani 1 1 d . . .
H55 H 0.9185 0.9256 0.7855 0.052 Uiso 1 1 calc R . .
C87 C 0.4921(4) 0.0350(3) 0.8648(2) 0.0533(13) Uani 1 1 d . . .
F13 F 0.5165(3) 0.02410(18) 0.91629(14) 0.0763(10) Uani 1 1 d . . .
F14 F 0.3952(2) 0.06311(18) 0.86069(16) 0.0808(11) Uani 1 1 d . . .
F15 F 0.4879(3) -0.03178(15) 0.84449(14) 0.0708(9) Uani 1 1 d . . .
N1 N 0.8800(3) 0.73225(17) 0.87280(15) 0.0358(8) Uani 1 1 d . . .
N2 N 0.6525(3) 0.8336(2) 0.97017(14) 0.0472(9) Uani 1 1 d . . .
N3 N 0.8243(3) 0.86875(17) 0.82900(14) 0.0361(8) Uani 1 1 d . . .
O1 O 0.6824(2) 0.76367(14) 0.84021(11) 0.0315(6) Uani 1 1 d . . .
O100 O 0.6399(3) 0.63041(16) 0.86475(13) 0.0506(8) Uani 1 1 d . . .
H1A H 0.839(4) 0.789(2) 0.6859(19) 0.063(12) Uiso 1 1 d . . .
H1B H 0.814(4) 0.869(3) 0.710(2) 0.061(15) Uiso 1 1 d . . .
H3A H 0.730(5) 0.693(4) 0.705(3) 0.09(2) Uiso 1 1 d . . .
H3B H 0.621(4) 0.706(3) 0.7389(19) 0.050(14) Uiso 1 1 d . . .
H1 H 0.652(5) 0.721(3) 0.848(2) 0.060 Uiso 1 1 d . . .
C5 C 0.7206(3) 0.8004(2) 0.88767(15) 0.0312(9) Uani 1 1 d . . .
C10 C 0.9569(5) 0.7557(2) 0.7593(2) 0.0580(15) Uani 1 1 d . . .
C20 C 0.8336(4) 0.6563(3) 0.7749(2) 0.0526(12) Uani 1 1 d . . .
Mo1 Mo 0.81989(3) 0.758823(19) 0.790666(15) 0.03744(17) Uani 1 1 d . . .
O10 O 1.0382(4) 0.7497(2) 0.7409(2) 0.0830(15) Uani 1 1 d . . .
O20 O 0.8477(4) 0.59552(19) 0.76503(17) 0.0842(14) Uani 1 1 d . . .
C61 C 0.8474(3) 0.20756(19) 0.92276(15) 0.0273(8) Uani 1 1 d . . .
C62 C 0.8351(3) 0.17921(19) 0.97210(15) 0.0311(8) Uani 1 1 d . . .
H62 H 0.7725 0.1899 0.9881 0.037 Uiso 1 1 calc R . .
C63 C 0.9127(3) 0.1357(2) 0.99805(16) 0.0327(9) Uani 1 1 d . . .
C64 C 1.0072(3) 0.1192(2) 0.97627(18) 0.0373(10) Uani 1 1 d . . .
H64 H 1.0599 0.0907 0.9940 0.045 Uiso 1 1 calc R . .
C65 C 1.0219(3) 0.1460(2) 0.92737(16) 0.0324(9) Uani 1 1 d . . .
C66 C 0.9433(3) 0.18941(19) 0.90112(16) 0.0314(9) Uani 1 1 d . . .
H66 H 0.9552 0.2068 0.8682 0.038 Uiso 1 1 calc R . .
C67 C 0.8946(4) 0.1085(2) 1.05157(18) 0.0657(11) Uani 1 1 d . . .
C68 C 1.1232(3) 0.1296(2) 0.9012(2) 0.0430(11) Uani 1 1 d . . .
C71 C 0.6686(3) 0.29346(19) 0.92481(15) 0.0276(8) Uani 1 1 d . . .
C72 C 0.7069(3) 0.3292(2) 0.97039(16) 0.0337(9) Uani 1 1 d . . .
H72 H 0.7799 0.3254 0.9812 0.040 Uiso 1 1 calc R . .
C73 C 0.6416(3) 0.3700(2) 1.00016(18) 0.0417(10) Uani 1 1 d . . .
C74 C 0.5314(3) 0.3760(2) 0.98593(18) 0.0428(10) Uani 1 1 d . . .
H74 H 0.4868 0.4027 1.0062 0.051 Uiso 1 1 calc R . .
C75 C 0.4904(3) 0.3421(2) 0.94170(16) 0.0349(9) Uani 1 1 d . . .
C76 C 0.5576(3) 0.3020(2) 0.91100(15) 0.0323(9) Uani 1 1 d . . .
H76 H 0.5278 0.2804 0.8806 0.039 Uiso 1 1 calc R . .
C77 C 0.6901(5) 0.4077(4) 1.0478(2) 0.0682(17) Uani 1 1 d . . .
C78 C 0.3734(3) 0.3489(3) 0.92476(19) 0.0453(11) Uani 1 1 d . . .
C81 C 0.6932(3) 0.1883(2) 0.85129(15) 0.0287(8) Uani 1 1 d . . .
C82 C 0.6139(3) 0.1430(2) 0.86901(16) 0.0331(9) Uani 1 1 d . . .
H82 H 0.5865 0.1535 0.9007 0.040 Uiso 1 1 calc R . .
C83 C 0.5743(3) 0.0826(2) 0.84104(18) 0.0387(10) Uani 1 1 d . . .
C84 C 0.6113(3) 0.0659(2) 0.79294(18) 0.0417(10) Uani 1 1 d . . .
H84 H 0.5833 0.0266 0.7735 0.050 Uiso 1 1 calc R . .
C85 C 0.6916(4) 0.1098(2) 0.77501(17) 0.0420(10) Uani 1 1 d . . .
C86 C 0.7317(3) 0.1689(2) 0.80365(15) 0.0351(9) Uani 1 1 d . . .
H86 H 0.7861 0.1967 0.7908 0.042 Uiso 1 1 calc R . .
C88 C 0.7384(5) 0.0936(3) 0.7243(2) 0.0595(14) Uani 1 1 d . . .
C91 C 0.8040(3) 0.3173(2) 0.85495(15) 0.0287(8) Uani 1 1 d . . .
C92 C 0.7634(3) 0.3388(2) 0.80530(17) 0.0380(9) Uani 1 1 d . . .
H92 H 0.7031 0.3152 0.7896 0.046 Uiso 1 1 calc R . .
C93 C 0.8112(4) 0.3949(3) 0.77865(19) 0.0489(12) Uani 1 1 d . . .
C94 C 0.8981(4) 0.4331(2) 0.80117(19) 0.0429(11) Uani 1 1 d . . .
H94 H 0.9302 0.4699 0.7830 0.052 Uiso 1 1 calc R . .
C95 C 0.9362(3) 0.4156(2) 0.85084(18) 0.0367(9) Uani 1 1 d . . .
C96 C 0.8915(3) 0.3577(2) 0.87699(16) 0.0305(8) Uani 1 1 d . . .
H96 H 0.9209 0.3456 0.9101 0.037 Uiso 1 1 calc R . .
C97 C 0.7661(7) 0.4134(4) 0.7253(3) 0.085(2) Uani 1 1 d . . .
C98 C 1.0266(4) 0.4574(2) 0.8784(2) 0.0753(12) Uani 1 1 d . . .
B1 B 0.7511(3) 0.2520(2) 0.88825(17) 0.0265(9) Uani 1 1 d . . .
F1 F 0.7981(3) 0.0887(3) 1.05685(17) 0.133(2) Uani 1 1 d . . .
F2 F 0.9164(8) 0.1551(3) 1.08655(16) 0.056(5) Uani 1 1 d . . .
F3 F 0.9525(3) 0.0516(3) 1.06614(16) 0.1103(16) Uani 1 1 d . . .
F4 F 1.1943(3) 0.0924(2) 0.93154(16) 0.0972(13) Uani 1 1 d . . .
F5 F 1.1741(3) 0.18797(19) 0.8897(2) 0.127(2) Uani 1 1 d . . .
F6 F 1.1071(3) 0.0922(3) 0.86019(17) 0.1166(18) Uani 1 1 d . . .
F7 F 0.7740(3) 0.4507(2) 1.03719(17) 0.1025(14) Uani 1 1 d . . .
F8 F 0.7387(4) 0.3617(3) 1.08133(14) 0.1087(15) Uani 1 1 d . . .
F9 F 0.6227(3) 0.4482(3) 1.07131(18) 0.139(2) Uani 1 1 d . . .
F10 F 0.3317(2) 0.28678(19) 0.90592(17) 0.0890(12) Uani 1 1 d . . .
F11 F 0.3145(2) 0.3686(2) 0.96295(12) 0.0803(11) Uani 1 1 d . . .
F12 F 0.3539(2) 0.39672(18) 0.88683(12) 0.0640(8) Uani 1 1 d . . .
F16 F 0.6968(3) 0.0347(2) 0.70091(13) 0.0818(11) Uani 1 1 d . . .
F17 F 0.7192(5) 0.1474(2) 0.69069(13) 0.1108(16) Uani 1 1 d . . .
F18 F 0.8445(3) 0.0859(3) 0.72978(15) 0.0998(14) Uani 1 1 d . . .
F19 F 0.7088(6) 0.3651(3) 0.70159(16) 0.124(3) Uani 1 1 d . . .
F20 F 0.8324(5) 0.4448(3) 0.69673(15) 0.1312(19) Uani 1 1 d . . .
F21 F 0.6956(5) 0.4696(3) 0.7263(2) 0.157(2) Uani 1 1 d . . .
F22 F 0.9954(3) 0.4948(3) 0.9167(2) 0.150(3) Uani 1 1 d . . .
F23 F 1.0717(5) 0.5027(3) 0.85038(19) 0.172(3) Uani 1 1 d . . .
F24 F 1.1017(3) 0.4167(2) 0.8998(2) 0.1045(15) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
B B 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6830 0.6860 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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
C2 C1 Mo1 68.1(3) . . ?
C2 C1 H1A 117(3) . . ?
Mo1 C1 H1A 106(3) . . ?
C2 C1 H1B 112(4) . . ?
Mo1 C1 H1B 121(4) . . ?
H1A C1 H1B 121(4) . . ?
C1 C2 C3 113.9(5) . . ?
C1 C2 C4 123.0(5) . . ?
C3 C2 C4 123.2(5) . . ?
C1 C2 Mo1 76.3(3) . . ?
C3 C2 Mo1 75.0(3) . . ?
C4 C2 Mo1 116.2(3) . . ?
C2 C3 Mo1 69.0(3) . . ?
C2 C3 H3A 119(4) . . ?
Mo1 C3 H3A 100(4) . . ?
C2 C3 H3B 120(3) . . ?
Mo1 C3 H3B 117(3) . . ?
H3A C3 H3B 118(5) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O100 C6 C7 107.3(5) . . ?
O100 C6 H6A 110.3 . . ?
C7 C6 H6A 110.3 . . ?
O100 C6 H6B 110.3 . . ?
C7 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
C6 C7 C8 106.1(5) . . ?
C6 C7 H7A 110.5 . . ?
C8 C7 H7A 110.5 . . ?
C6 C7 H7B 110.5 . . ?
C8 C7 H7B 110.5 . . ?
H7A C7 H7B 108.7 . . ?
C7 C8 C9 105.0(5) . . ?
C7 C8 H8A 110.7 . . ?
C9 C8 H8A 110.7 . . ?
C7 C8 H8B 110.7 . . ?
C9 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
O100 C9 C8 107.5(5) . . ?
O100 C9 H9A 110.2 . . ?
C8 C9 H9A 110.2 . . ?
O100 C9 H9B 110.2 . . ?
C8 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
C32 C31 N1 123.1(4) . . ?
C32 C31 C5 126.5(4) . . ?
N1 C31 C5 110.4(4) . . ?
C31 C32 C33 118.3(5) . . ?
C31 C32 H32 120.9 . . ?
C33 C32 H32 120.9 . . ?
C34 C33 C32 119.3(5) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C35 C34 C33 119.1(4) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
N1 C35 C34 123.6(4) . . ?
N1 C35 H35 118.2 . . ?
C34 C35 H35 118.2 . . ?
N2 C41 C42 122.9(4) . . ?
N2 C41 C5 116.3(4) . . ?
C42 C41 C5 120.6(4) . . ?
C43 C42 C41 118.3(5) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C44 C43 C42 119.7(5) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C45 C44 C43 118.3(5) . . ?
C45 C44 H44 120.9 . . ?
C43 C44 H44 120.9 . . ?
N2 C45 C44 123.4(5) . . ?
N2 C45 H45 118.3 . . ?
C44 C45 H45 118.3 . . ?
N3 C51 C52 122.4(4) . . ?
N3 C51 C5 113.6(3) . . ?
C52 C51 C5 123.8(4) . . ?
C53 C52 C51 118.5(4) . . ?
C53 C52 H52 120.8 . . ?
C51 C52 H52 120.8 . . ?
C54 C53 C52 119.7(4) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C55 C54 C53 118.8(4) . . ?
C55 C54 H54 120.6 . . ?
C53 C54 H54 120.6 . . ?
N3 C55 C54 122.4(4) . . ?
N3 C55 H55 118.8 . . ?
C54 C55 H55 118.8 . . ?
F14 C87 F15 108.9(4) . . ?
F14 C87 F13 105.7(4) . . ?
F15 C87 F13 104.4(4) . . ?
F14 C87 C83 112.8(4) . . ?
F15 C87 C83 112.3(4) . . ?
F13 C87 C83 112.1(4) . . ?
C35 N1 C31 116.7(4) . . ?
C35 N1 Mo1 126.3(3) . . ?
C31 N1 Mo1 116.8(3) . . ?
C41 N2 C45 117.4(4) . . ?
C51 N3 C55 118.2(4) . . ?
C51 N3 Mo1 114.9(2) . . ?
C55 N3 Mo1 126.9(3) . . ?
C5 O1 Mo1 106.9(2) . . ?
C5 O1 H1 106(5) . . ?
Mo1 O1 H1 117(5) . . ?
C9 O100 C6 109.0(4) . . ?
O1 C5 C41 109.4(3) . . ?
O1 C5 C51 106.4(3) . . ?
C41 C5 C51 112.0(3) . . ?
O1 C5 C31 105.9(3) . . ?
C41 C5 C31 116.6(3) . . ?
C51 C5 C31 105.8(3) . . ?
O10 C10 Mo1 176.3(4) . . ?
O20 C20 Mo1 176.3(5) . . ?
C20 Mo1 C10 77.8(2) . . ?
C20 Mo1 O1 104.22(17) . . ?
C10 Mo1 O1 169.4(2) . . ?
C20 Mo1 C2 104.2(2) . . ?
C10 Mo1 C2 103.6(2) . . ?
O1 Mo1 C2 86.16(15) . . ?
C20 Mo1 N1 87.68(18) . . ?
C10 Mo1 N1 98.6(2) . . ?
O1 Mo1 N1 71.23(11) . . ?
C2 Mo1 N1 156.58(15) . . ?
C20 Mo1 N3 165.15(18) . . ?
C10 Mo1 N3 102.63(17) . . ?
O1 Mo1 N3 72.71(11) . . ?
C2 Mo1 N3 90.19(15) . . ?
N1 Mo1 N3 77.55(12) . . ?
C20 Mo1 C3 70.4(2) . . ?
C10 Mo1 C3 107.3(2) . . ?
O1 Mo1 C3 83.06(16) . . ?
C2 Mo1 C3 35.97(18) . . ?
N1 Mo1 C3 140.99(16) . . ?
N3 Mo1 C3 122.67(16) . . ?
C20 Mo1 C1 107.1(2) . . ?
C10 Mo1 C1 69.9(2) . . ?
O1 Mo1 C1 118.57(16) . . ?
C2 Mo1 C1 35.52(19) . . ?
N1 Mo1 C1 158.16(18) . . ?
N3 Mo1 C1 86.73(17) . . ?
C3 Mo1 C1 60.7(2) . . ?
C66 C61 C62 115.8(3) . . ?
C66 C61 B1 120.5(3) . . ?
C62 C61 B1 123.3(3) . . ?
C63 C62 C61 122.3(4) . . ?
C63 C62 H62 118.9 . . ?
C61 C62 H62 118.9 . . ?
C64 C63 C62 121.0(4) . . ?
C64 C63 C67 119.8(4) . . ?
C62 C63 C67 119.2(4) . . ?
C63 C64 C65 118.3(4) . . ?
C63 C64 H64 120.9 . . ?
C65 C64 H64 120.9 . . ?
C64 C65 C66 120.7(4) . . ?
C64 C65 C68 121.0(4) . . ?
C66 C65 C68 118.4(4) . . ?
C65 C66 C61 122.0(4) . . ?
C65 C66 H66 119.0 . . ?
C61 C66 H66 119.0 . . ?
F2 C67 F1 105.6(6) . . ?
F2 C67 F3 104.7(6) . . ?
F1 C67 F3 104.2(4) . . ?
F2 C67 C63 113.2(4) . . ?
F1 C67 C63 113.9(4) . . ?
F3 C67 C63 114.3(4) . . ?
F6 C68 F5 107.8(5) . . ?
F6 C68 F4 105.6(4) . . ?
F5 C68 F4 104.3(4) . . ?
F6 C68 C65 113.7(4) . . ?
F5 C68 C65 112.3(4) . . ?
F4 C68 C65 112.4(4) . . ?
C72 C71 C76 115.1(3) . . ?
C72 C71 B1 121.1(3) . . ?
C76 C71 B1 123.6(3) . . ?
C73 C72 C71 123.1(4) . . ?
C73 C72 H72 118.5 . . ?
C71 C72 H72 118.5 . . ?
C72 C73 C74 120.3(4) . . ?
C72 C73 C77 119.4(4) . . ?
C74 C73 C77 120.3(4) . . ?
C75 C74 C73 118.6(4) . . ?
C75 C74 H74 120.7 . . ?
C73 C74 H74 120.7 . . ?
C74 C75 C76 120.8(4) . . ?
C74 C75 C78 119.9(4) . . ?
C76 C75 C78 119.3(4) . . ?
C75 C76 C71 122.1(4) . . ?
C75 C76 H76 119.0 . . ?
C71 C76 H76 119.0 . . ?
F9 C77 F8 109.6(6) . . ?
F9 C77 F7 107.1(5) . . ?
F8 C77 F7 100.7(5) . . ?
F9 C77 C73 114.4(4) . . ?
F8 C77 C73 112.2(5) . . ?
F7 C77 C73 111.8(5) . . ?
F12 C78 F11 106.9(4) . . ?
F12 C78 F10 104.8(4) . . ?
F11 C78 F10 106.5(4) . . ?
F12 C78 C75 113.0(4) . . ?
F11 C78 C75 112.9(4) . . ?
F10 C78 C75 112.2(4) . . ?
C82 C81 C86 115.8(3) . . ?
C82 C81 B1 121.6(3) . . ?
C86 C81 B1 121.9(3) . . ?
C83 C82 C81 122.3(4) . . ?
C83 C82 H82 118.8 . . ?
C81 C82 H82 118.8 . . ?
C82 C83 C84 120.7(4) . . ?
C82 C83 C87 118.3(4) . . ?
C84 C83 C87 121.0(4) . . ?
C85 C84 C83 117.7(4) . . ?
C85 C84 H84 121.1 . . ?
C83 C84 H84 121.1 . . ?
C86 C85 C84 121.0(4) . . ?
C86 C85 C88 118.2(4) . . ?
C84 C85 C88 120.8(4) . . ?
C85 C86 C81 122.4(4) . . ?
C85 C86 H86 118.8 . . ?
C81 C86 H86 118.8 . . ?
F18 C88 F16 108.2(5) . . ?
F18 C88 F17 106.0(5) . . ?
F16 C88 F17 105.4(5) . . ?
F18 C88 C85 112.3(4) . . ?
F16 C88 C85 113.2(5) . . ?
F17 C88 C85 111.2(5) . . ?
C92 C91 C96 115.9(4) . . ?
C92 C91 B1 123.7(3) . . ?
C96 C91 B1 120.3(3) . . ?
C91 C92 C93 121.5(4) . . ?
C91 C92 H92 119.2 . . ?
C93 C92 H92 119.2 . . ?
C94 C93 C92 121.1(4) . . ?
C94 C93 C97 120.1(5) . . ?
C92 C93 C97 118.8(5) . . ?
C95 C94 C93 118.5(4) . . ?
C95 C94 H94 120.7 . . ?
C93 C94 H94 120.7 . . ?
C94 C95 C96 120.6(4) . . ?
C94 C95 C98 121.1(4) . . ?
C96 C95 C98 118.3(4) . . ?
C95 C96 C91 122.1(4) . . ?
C95 C96 H96 118.9 . . ?
C91 C96 H96 118.9 . . ?
F19 C97 F20 113.4(7) . . ?
F19 C97 F21 101.7(7) . . ?
F20 C97 F21 96.6(5) . . ?
F19 C97 C93 116.4(5) . . ?
F20 C97 C93 115.0(6) . . ?
F21 C97 C93 110.7(6) . . ?
F23 C98 F24 106.8(5) . . ?
F23 C98 F22 105.3(5) . . ?
F24 C98 F22 103.4(5) . . ?
F23 C98 C95 114.7(5) . . ?
F24 C98 C95 113.5(4) . . ?
F22 C98 C95 112.2(4) . . ?
C71 B1 C81 113.7(3) . . ?
C71 B1 C91 104.9(3) . . ?
C81 B1 C91 113.1(3) . . ?
C71 B1 C61 112.3(3) . . ?
C81 B1 C61 103.2(3) . . ?
C91 B1 C61 109.9(3) . . ?
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 C2 1.403(8) . ?
C1 Mo1 2.346(5) . ?
C1 H1A 1.00(5) . ?
C1 H1B 0.87(5) . ?
C2 C3 1.409(7) . ?
C2 C4 1.508(7) . ?
C2 Mo1 2.241(5) . ?
C3 Mo1 2.318(6) . ?
C3 H3A 1.01(7) . ?
C3 H3B 0.96(5) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 O100 1.435(6) . ?
C6 C7 1.455(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.487(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.503(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O100 1.425(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C31 C32 1.363(6) . ?
C31 N1 1.368(5) . ?
C31 C5 1.550(6) . ?
C32 C33 1.402(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.370(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.361(7) . ?
C34 H34 0.9300 . ?
C35 N1 1.348(5) . ?
C35 H35 0.9300 . ?
C41 N2 1.331(6) . ?
C41 C42 1.379(6) . ?
C41 C5 1.527(5) . ?
C42 C43 1.377(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.369(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.368(7) . ?
C44 H44 0.9300 . ?
C45 N2 1.343(6) . ?
C45 H45 0.9300 . ?
C51 N3 1.344(5) . ?
C51 C52 1.388(6) . ?
C51 C5 1.540(5) . ?
C52 C53 1.386(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.381(7) . ?
C53 H53 0.9300 . ?
C54 C55 1.377(6) . ?
C54 H54 0.9300 . ?
C55 N3 1.360(5) . ?
C55 H55 0.9300 . ?
C87 F14 1.307(6) . ?
C87 F15 1.332(5) . ?
C87 F13 1.355(6) . ?
C87 C83 1.511(6) . ?
N1 Mo1 2.245(4) . ?
N3 Mo1 2.246(3) . ?
O1 C5 1.445(5) . ?
O1 Mo1 2.215(3) . ?
O1 H1 0.90(6) . ?
C10 O10 1.155(6) . ?
C10 Mo1 1.943(5) . ?
C20 O20 1.161(6) . ?
C20 Mo1 1.935(5) . ?
C61 C66 1.396(5) . ?
C61 C62 1.395(5) . ?
C61 B1 1.651(6) . ?
C62 C63 1.384(6) . ?
C62 H62 0.9300 . ?
C63 C64 1.375(6) . ?
C63 C67 1.503(6) . ?
C64 C65 1.380(6) . ?
C64 H64 0.9300 . ?
C65 C66 1.394(6) . ?
C65 C68 1.504(6) . ?
C66 H66 0.9300 . ?
C67 F2 1.258(6) . ?
C67 F1 1.270(6) . ?
C67 F3 1.306(6) . ?
C68 F6 1.264(6) . ?
C68 F5 1.291(5) . ?
C68 F4 1.323(6) . ?
C71 C72 1.398(5) . ?
C71 C76 1.405(5) . ?
C71 B1 1.635(5) . ?
C72 C73 1.381(5) . ?
C72 H72 0.9300 . ?
C73 C74 1.393(6) . ?
C73 C77 1.495(7) . ?
C74 C75 1.364(6) . ?
C74 H74 0.9300 . ?
C75 C76 1.404(5) . ?
C75 C78 1.490(6) . ?
C76 H76 0.9300 . ?
C77 F9 1.306(6) . ?
C77 F8 1.320(7) . ?
C77 F7 1.354(7) . ?
C78 F12 1.322(6) . ?
C78 F11 1.323(5) . ?
C78 F10 1.329(6) . ?
C81 C82 1.394(5) . ?
C81 C86 1.400(5) . ?
C81 B1 1.639(6) . ?
C82 C83 1.391(6) . ?
C82 H82 0.9300 . ?
C83 C84 1.392(6) . ?
C84 C85 1.390(6) . ?
C84 H84 0.9300 . ?
C85 C86 1.383(6) . ?
C85 C88 1.503(6) . ?
C86 H86 0.9300 . ?
C88 F18 1.322(7) . ?
C88 F16 1.323(6) . ?
C88 F17 1.324(7) . ?
C91 C92 1.396(6) . ?
C91 C96 1.400(5) . ?
C91 B1 1.642(5) . ?
C92 C93 1.397(6) . ?
C92 H92 0.9300 . ?
C93 C94 1.377(7) . ?
C93 C97 1.484(7) . ?
C94 C95 1.369(6) . ?
C94 H94 0.9300 . ?
C95 C96 1.397(5) . ?
C95 C98 1.494(6) . ?
C96 H96 0.9300 . ?
C97 F19 1.265(8) . ?
C97 F20 1.284(8) . ?
C97 F21 1.355(9) . ?
C98 F23 1.261(6) . ?
C98 F24 1.285(6) . ?
C98 F22 1.290(6) . ?
