#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:17:52 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180386 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/55/7205500.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_7205500
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 H19 Mo N3 O3, C5 H6 N'
_chemical_formula_sum            'C59 H37 B F24 Mo N4 O3'
_chemical_formula_weight         1412.68
_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                98.097(2)
_cell_angle_beta                 108.331(2)
_cell_angle_gamma                90.332(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8482(3)
_cell_length_b                   12.9690(3)
_cell_length_c                   18.5662(5)
_cell_measurement_reflns_used    14334
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.9580
_cell_measurement_theta_min      3.4443
_cell_volume                     2903.26(13)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_molecular_graphics    'PLATON (Spek, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.2640
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27147
_diffrn_reflns_theta_full        74.12
_diffrn_reflns_theta_max         74.12
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    2.998
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.0637
_exptl_crystal_size_mid          0.0524
_exptl_crystal_size_min          0.0154
_refine_diff_density_max         1.338
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         11177
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0564
_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
[1.00000+-1.00000exp(-22.20(sinθ/λ)²)]/
[σ²(Fo²)+0.0000+3.6498*P+(0.1033P)²+0.0000sinθ/λ]
where P = 0.33333Fo² + 0.66667Fc²
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1606
_reflns_number_gt                9766
_reflns_number_total             11177
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            C0CE00688B.TXT
_cod_data_source_block           1H_py_(mp181)
_cod_original_cell_volume        2903.26(12)
_cod_database_code               7205500
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
Mo1 Mo 0.16109(2) 0.96781(2) 0.864127(15) 0.02937(11) Uani 1 1 d . . .
F17 F 0.8500(2) 1.4788(2) 0.65118(17) 0.0556(7) Uani 1 1 d . . .
F5 F 0.05648(17) 1.62661(19) 0.72916(13) 0.0423(5) Uani 1 1 d . . .
F4 F 0.0698(2) 1.4972(2) 0.79157(15) 0.0511(6) Uani 1 1 d . . .
F20 F 0.50682(18) 1.21177(14) 0.94951(13) 0.0366(5) Uani 1 1 d . . .
F6 F 0.18758(17) 1.62747(19) 0.83460(12) 0.0406(5) Uani 1 1 d . . .
F23 F 0.8274(2) 1.6047(2) 1.0698(2) 0.0773(10) Uani 1 1 d . . .
F19 F 0.40602(19) 1.33245(18) 0.97539(16) 0.0480(6) Uani 1 1 d . . .
O1 O 0.05450(18) 1.02231(17) 0.76308(13) 0.0283(5) Uani 1 1 d . . .
F21 F 0.5612(2) 1.31012(19) 1.05901(12) 0.0470(6) Uani 1 1 d . . .
F12 F 0.71312(19) 1.90362(19) 0.86432(16) 0.0508(6) Uani 1 1 d . . .
F11 F 0.5824(2) 1.85807(16) 0.90418(13) 0.0467(6) Uani 1 1 d . . .
F7 F 0.4942(3) 1.65731(18) 0.51325(12) 0.0534(7) Uani 1 1 d . . .
F16 F 0.7921(3) 1.3648(3) 0.55193(17) 0.0802(11) Uani 1 1 d . . .
F10 F 0.5547(2) 1.96484(15) 0.82329(13) 0.0414(5) Uani 1 1 d . . .
F22 F 0.90218(19) 1.4738(2) 1.03330(17) 0.0580(7) Uani 1 1 d . . .
N2 N 0.1857(2) 0.8677(2) 0.76073(16) 0.0265(5) Uani 1 1 d . . .
F14 F 0.4855(3) 1.0766(2) 0.57431(17) 0.0819(12) Uani 1 1 d . . .
F13 F 0.5128(4) 1.07736(19) 0.6930(2) 0.0805(12) Uani 1 1 d . . .
F1 F 0.2156(3) 1.3420(3) 0.48977(18) 0.0868(12) Uani 1 1 d . . .
N4 N -0.0791(3) 1.1402(2) 0.80309(18) 0.0329(6) Uani 1 1 d D . .
C51 C 0.1022(3) 0.8707(2) 0.69547(18) 0.0247(6) Uani 1 1 d . . .
F9 F 0.6034(2) 1.7928(3) 0.55897(15) 0.0617(8) Uani 1 1 d . . .
N1 N 0.0098(2) 0.8628(2) 0.82029(16) 0.0282(5) Uani 1 1 d . . .
F24 F 0.8758(3) 1.5942(5) 0.9668(2) 0.142(3) Uani 1 1 d . . .
C80 C 0.5733(3) 1.3967(2) 0.70491(17) 0.0227(6) Uani 1 1 d . . .
C71 C 0.5216(2) 1.6218(2) 0.66054(17) 0.0219(6) Uani 1 1 d . . .
H71 H 0.5044 1.5665 0.6202 0.026 Uiso 1 1 calc R . .
F15 F 0.6373(3) 1.03780(19) 0.6460(3) 0.0832(11) Uani 1 1 d . . .
C85 C 0.6644(3) 1.4223(2) 0.68394(18) 0.0254(6) Uani 1 1 d . . .
H85 H 0.6891 1.4919 0.6924 0.030 Uiso 1 1 calc R . .
C81 C 0.5418(3) 1.2897(2) 0.69152(17) 0.0256(6) Uani 1 1 d . . .
H81 H 0.4822 1.2685 0.7051 0.031 Uiso 1 1 calc R . .
F8 F 0.4331(2) 1.8045(2) 0.54186(14) 0.0591(7) Uani 1 1 d . . .
C60 C 0.3784(3) 1.4659(2) 0.71616(18) 0.0239(6) Uani 1 1 d . . .
O10 O 0.2630(3) 0.8389(3) 0.99665(18) 0.0591(8) Uani 1 1 d . . .
C90 C 0.5641(2) 1.4675(2) 0.83986(17) 0.0201(5) Uani 1 1 d . . .
C73 C 0.5589(3) 1.8071(2) 0.70366(18) 0.0256(6) Uani 1 1 d . . .
H73 H 0.5674 1.8743 0.6935 0.031 Uiso 1 1 calc R . .
C61 C 0.3231(3) 1.4196(2) 0.64072(19) 0.0281(6) Uani 1 1 d . . .
H61 H 0.3632 1.3876 0.6108 0.034 Uiso 1 1 calc R . .
C95 C 0.6691(3) 1.5112(2) 0.88431(18) 0.0236(6) Uani 1 1 d . . .
H95 H 0.7064 1.5529 0.8625 0.028 Uiso 1 1 calc R . .
C72 C 0.5325(3) 1.7221(2) 0.64495(18) 0.0249(6) Uani 1 1 d . . .
C92 C 0.5660(3) 1.3842(2) 0.95044(18) 0.0231(6) Uani 1 1 d . . .
C82 C 0.5969(3) 1.2151(2) 0.65865(18) 0.0292(7) Uani 1 1 d . . .
C64 C 0.1982(3) 1.5134(3) 0.72611(19) 0.0280(6) Uani 1 1 d . . .
F18 F 0.9048(3) 1.3253(3) 0.6553(3) 0.0800(10) Uani 1 1 d . . .
C63 C 0.1455(3) 1.4670(3) 0.6514(2) 0.0337(7) Uani 1 1 d . . .
H63 H 0.0697 1.4673 0.6301 0.040 Uiso 1 1 calc R . .
C31 C -0.0487(3) 0.8612(2) 0.74559(19) 0.0268(6) Uani 1 1 d . . .
C91 C 0.5145(2) 1.4034(2) 0.87577(17) 0.0215(6) Uani 1 1 d . . .
H91 H 0.4450 1.3726 0.8490 0.026 Uiso 1 1 calc R . .
C2 C 0.2988(3) 1.0730(3) 0.8633(2) 0.0387(8) Uani 1 1 d . . .
C84 C 0.7196(3) 1.3474(3) 0.65087(19) 0.0294(6) Uani 1 1 d . . .
O20 O 0.0755(3) 1.0867(3) 0.98954(18) 0.0570(8) Uani 1 1 d . . .
C32 C -0.1416(3) 0.7956(3) 0.7104(2) 0.0329(7) Uani 1 1 d . . .
H32 H -0.1816 0.7954 0.6591 0.039 Uiso 1 1 calc R . .
C1 C 0.3503(3) 0.9991(3) 0.9101(2) 0.0414(9) Uani 1 1 d . . .
H1A H 0.3826 1.0239 0.9645 0.050 Uiso 1 1 calc R . .
H1B H 0.3937 0.9493 0.8896 0.050 Uiso 1 1 calc R . .
C70 C 0.5358(2) 1.6008(2) 0.73517(17) 0.0200(5) Uani 1 1 d . . .
C55 C 0.2691(3) 0.8071(3) 0.7574(2) 0.0298(7) Uani 1 1 d . . .
H55 H 0.3264 0.8033 0.8022 0.036 Uiso 1 1 calc R . .
C65 C 0.3124(3) 1.5121(2) 0.75799(18) 0.0241(6) Uani 1 1 d . . .
H65 H 0.3457 1.5429 0.8086 0.029 Uiso 1 1 calc R . .
C41 C -0.0647(3) 0.9707(3) 0.6341(2) 0.0325(7) Uani 1 1 d . . .
C93 C 0.6684(3) 1.4301(2) 0.99333(18) 0.0264(6) Uani 1 1 d . . .
H93 H 0.7021 1.4181 1.0434 0.032 Uiso 1 1 calc R . .
C5 C 0.0062(3) 0.9338(2) 0.70748(19) 0.0272(6) Uani 1 1 d . . .
C67 C 0.1295(3) 1.5654(3) 0.7709(2) 0.0339(7) Uani 1 1 d . . .
C77 C 0.6053(3) 1.8777(2) 0.84214(19) 0.0292(7) Uani 1 1 d . . .
C96 C 0.5107(3) 1.3105(3) 0.98373(19) 0.0291(7) Uani 1 1 d . . .
C35 C -0.0231(3) 0.8003(3) 0.8613(2) 0.0347(7) Uani 1 1 d . . .
H35 H 0.0168 0.8025 0.9129 0.042 Uiso 1 1 calc R . .
C75 C 0.5601(2) 1.6877(2) 0.79287(17) 0.0209(5) Uani 1 1 d . . .
H75 H 0.5686 1.6779 0.8430 0.025 Uiso 1 1 calc R . .
C33 C -0.1736(3) 0.7300(3) 0.7537(3) 0.0400(8) Uani 1 1 d . . .
H33 H -0.2351 0.6846 0.7311 0.048 Uiso 1 1 calc R . .
C20 C 0.1062(3) 1.0434(3) 0.9432(2) 0.0424(9) Uani 1 1 d . . .
C100 C -0.1636(3) 1.0972(3) 0.8164(2) 0.0389(8) Uani 1 1 d . . .
H100 H -0.1743 1.0249 0.8071 0.047 Uiso 1 1 calc R . .
C101 C -0.2361(3) 1.1554(3) 0.8435(2) 0.0401(8) Uani 1 1 d . . .
H101 H -0.2952 1.1238 0.8524 0.048 Uiso 1 1 calc R . .
C10 C 0.2280(3) 0.8881(3) 0.9473(2) 0.0412(9) Uani 1 1 d . . .
C74 C 0.5720(3) 1.7885(2) 0.77745(18) 0.0238(6) Uani 1 1 d . . .
C86 C 0.5569(4) 1.1030(3) 0.6431(2) 0.0373(8) Uani 1 1 d . . .
C104 C -0.0619(3) 1.2443(3) 0.8161(2) 0.0391(8) Uani 1 1 d . . .
H104 H -0.0025 1.2740 0.8064 0.047 Uiso 1 1 calc R . .
C76 C 0.5160(3) 1.7428(3) 0.56488(19) 0.0316(7) Uani 1 1 d . . .
C83 C 0.6865(3) 1.2426(3) 0.63784(19) 0.0310(7) Uani 1 1 d . . .
H83 H 0.7234 1.1924 0.6158 0.037 Uiso 1 1 calc R . .
C52 C 0.0995(3) 0.8140(3) 0.62600(19) 0.0289(6) Uani 1 1 d . . .
H52 H 0.0402 0.8164 0.5820 0.035 Uiso 1 1 calc R . .
C62 C 0.2086(3) 1.4202(3) 0.6093(2) 0.0347(7) Uani 1 1 d . . .
C3 C 0.2309(3) 1.1380(3) 0.8953(3) 0.0466(10) Uani 1 1 d . . .
H3A H 0.1900 1.1876 0.8643 0.056 Uiso 1 1 calc R . .
H3B H 0.2606 1.1653 0.9495 0.056 Uiso 1 1 calc R . .
C97 C 0.8298(3) 1.5446(3) 1.0056(2) 0.0403(8) Uani 1 1 d . . .
C103 C -0.1300(4) 1.3074(3) 0.8433(3) 0.0425(9) Uani 1 1 d . . .
H103 H -0.1173 1.3794 0.8523 0.051 Uiso 1 1 calc R . .
C102 C -0.2184(3) 1.2623(3) 0.8572(2) 0.0389(8) Uani 1 1 d . . .
H102 H -0.2656 1.3041 0.8758 0.047 Uiso 1 1 calc R . .
F2 F 0.0979(5) 1.2810(5) 0.5309(3) 0.146(3) Uani 1 1 d . . .
C34 C -0.1147(3) 0.7324(3) 0.8292(2) 0.0396(8) Uani 1 1 d . . .
H34 H -0.1358 0.6891 0.8586 0.047 Uiso 1 1 calc R . .
C53 C 0.1878(3) 0.7531(3) 0.6232(2) 0.0328(7) Uani 1 1 d . . .
H53 H 0.1889 0.7151 0.5771 0.039 Uiso 1 1 calc R . .
B1 B 0.5125(3) 1.4821(2) 0.74956(19) 0.0206(6) Uani 1 1 d . . .
C87 C 0.8145(3) 1.3793(3) 0.6268(2) 0.0416(9) Uani 1 1 d . . .
C54 C 0.2726(3) 0.7501(3) 0.6892(2) 0.0303(7) Uani 1 1 d . . .
H54 H 0.3322 0.7102 0.6885 0.036 Uiso 1 1 calc R . .
C94 C 0.7191(3) 1.4945(2) 0.95950(19) 0.0273(6) Uani 1 1 d . . .
C66 C 0.1523(3) 1.3675(4) 0.5294(3) 0.0509(10) Uani 1 1 d . . .
C44 C -0.1859(4) 1.0375(4) 0.5030(3) 0.0535(11) Uani 1 1 d . . .
H44 H -0.2318 1.0595 0.4589 0.064 Uiso 1 1 calc R . .
F3 F 0.0750(4) 1.4202(5) 0.4893(2) 0.124(2) Uani 1 1 d . . .
C42 C -0.1420(4) 0.9081(4) 0.5864(3) 0.0581(13) Uani 1 1 d . . .
H42 H -0.1549 0.8421 0.5969 0.070 Uiso 1 1 calc R . .
C4 C 0.3123(4) 1.0830(3) 0.7872(3) 0.0465(9) Uani 1 1 d . . .
H4A H 0.2694 1.1383 0.7660 0.070 Uiso 1 1 calc R . .
H4B H 0.2878 1.0187 0.7529 0.070 Uiso 1 1 calc R . .
H4C H 0.3883 1.0983 0.7940 0.070 Uiso 1 1 calc R . .
C45 C -0.1024(5) 1.0981(4) 0.5498(3) 0.0599(12) Uani 1 1 d . . .
H45 H -0.0863 1.1619 0.5372 0.072 Uiso 1 1 calc R . .
N3 N -0.0384(5) 1.0671(4) 0.6179(3) 0.0731(13) Uani 1 1 d . . .
C43 C -0.2039(6) 0.9406(6) 0.5209(4) 0.088(2) Uani 1 1 d . . .
H43 H -0.2605 0.8961 0.4868 0.106 Uiso 1 1 calc R . .
H1 H -0.034(6) 1.108(6) 0.781(5) 0.106 Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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
C10 Mo1 C20 81.25(17) . . ?
C10 Mo1 O1 164.79(14) . . ?
C20 Mo1 O1 100.25(14) . . ?
C10 Mo1 N1 92.42(15) . . ?
C20 Mo1 N1 90.54(14) . . ?
O1 Mo1 N1 72.47(10) . . ?
C10 Mo1 C2 104.09(17) . . ?
C20 Mo1 C2 103.67(16) . . ?
O1 Mo1 C2 90.34(13) . . ?
N1 Mo1 C2 159.55(13) . . ?
C10 Mo1 N2 102.68(13) . . ?
C20 Mo1 N2 167.49(14) . . ?
O1 Mo1 N2 72.84(9) . . ?
N1 Mo1 N2 77.51(10) . . ?
C2 Mo1 N2 87.02(12) . . ?
C10 Mo1 C3 110.96(18) . . ?
C20 Mo1 C3 69.83(17) . . ?
O1 Mo1 C3 83.50(14) . . ?
N1 Mo1 C3 145.81(13) . . ?
C2 Mo1 C3 36.46(14) . . ?
N2 Mo1 C3 118.62(13) . . ?
C10 Mo1 C1 68.99(16) . . ?
C20 Mo1 C1 105.40(15) . . ?
O1 Mo1 C1 124.32(13) . . ?
N1 Mo1 C1 152.74(13) . . ?
C2 Mo1 C1 36.03(16) . . ?
N2 Mo1 C1 87.06(12) . . ?
C3 Mo1 C1 61.44(16) . . ?
C5 O1 Mo1 108.16(18) . . ?
C55 N2 C51 118.2(3) . . ?
C55 N2 Mo1 128.9(2) . . ?
C51 N2 Mo1 112.9(2) . . ?
C100 N4 C104 120.0(3) . . ?
C100 N4 H1 127(6) . . ?
C104 N4 H1 113(6) . . ?
N2 C51 C52 122.5(3) . . ?
N2 C51 C5 113.7(3) . . ?
C52 C51 C5 123.6(3) . . ?
C35 N1 C31 119.4(3) . . ?
C35 N1 Mo1 124.9(2) . . ?
C31 N1 Mo1 115.6(2) . . ?
C85 C80 C81 115.6(3) . . ?
C85 C80 B1 123.3(3) . . ?
C81 C80 B1 120.9(3) . . ?
C72 C71 C70 122.2(3) . . ?
C72 C71 H71 118.9 . . ?
C70 C71 H71 118.9 . . ?
C84 C85 C80 122.3(3) . . ?
C84 C85 H85 118.8 . . ?
C80 C85 H85 118.8 . . ?
C82 C81 C80 122.0(3) . . ?
C82 C81 H81 119.0 . . ?
C80 C81 H81 119.0 . . ?
C61 C60 C65 116.0(3) . . ?
C61 C60 B1 122.1(3) . . ?
C65 C60 B1 121.1(3) . . ?
C91 C90 C95 115.5(3) . . ?
C91 C90 B1 123.6(3) . . ?
C95 C90 B1 120.6(2) . . ?
C74 C73 C72 118.0(3) . . ?
C74 C73 H73 121.0 . . ?
C72 C73 H73 121.0 . . ?
C60 C61 C62 121.5(3) . . ?
C60 C61 H61 119.2 . . ?
C62 C61 H61 119.2 . . ?
C94 C95 C90 122.4(3) . . ?
C94 C95 H95 118.8 . . ?
C90 C95 H95 118.8 . . ?
C71 C72 C73 120.8(3) . . ?
C71 C72 C76 121.3(3) . . ?
C73 C72 C76 117.9(3) . . ?
C93 C92 C91 121.1(3) . . ?
C93 C92 C96 119.7(3) . . ?
C91 C92 C96 119.2(3) . . ?
C83 C82 C81 121.3(3) . . ?
C83 C82 C86 119.2(3) . . ?
C81 C82 C86 119.5(3) . . ?
C63 C64 C65 120.6(3) . . ?
C63 C64 C67 118.0(3) . . ?
C65 C64 C67 121.5(3) . . ?
C62 C63 C64 118.3(3) . . ?
C62 C63 H63 120.9 . . ?
C64 C63 H63 120.9 . . ?
N1 C31 C32 121.3(3) . . ?
N1 C31 C5 111.4(3) . . ?
C32 C31 C5 127.2(3) . . ?
C92 C91 C90 122.1(3) . . ?
C92 C91 H91 118.9 . . ?
C90 C91 H91 118.9 . . ?
C1 C2 C3 113.1(4) . . ?
C1 C2 C4 124.4(4) . . ?
C3 C2 C4 122.5(4) . . ?
C1 C2 Mo1 75.4(2) . . ?
C3 C2 Mo1 74.5(2) . . ?
C4 C2 Mo1 117.8(3) . . ?
C83 C84 C85 120.9(3) . . ?
C83 C84 C87 118.8(3) . . ?
C85 C84 C87 120.2(3) . . ?
C31 C32 C33 118.5(3) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
C2 C1 Mo1 68.5(2) . . ?
C2 C1 H1A 116.8 . . ?
Mo1 C1 H1A 116.8 . . ?
C2 C1 H1B 116.8 . . ?
Mo1 C1 H1B 116.8 . . ?
H1A C1 H1B 113.8 . . ?
C75 C70 C71 115.8(3) . . ?
C75 C70 B1 123.7(3) . . ?
C71 C70 B1 120.3(3) . . ?
N2 C55 C54 122.2(3) . . ?
N2 C55 H55 118.9 . . ?
C54 C55 H55 118.9 . . ?
C64 C65 C60 122.2(3) . . ?
C64 C65 H65 118.9 . . ?
C60 C65 H65 118.9 . . ?
C42 C41 N3 122.1(4) . . ?
C42 C41 C5 118.7(3) . . ?
N3 C41 C5 119.0(3) . . ?
C94 C93 C92 118.1(3) . . ?
C94 C93 H93 121.0 . . ?
C92 C93 H93 121.0 . . ?
O1 C5 C41 109.0(3) . . ?
O1 C5 C51 106.2(2) . . ?
C41 C5 C51 112.4(3) . . ?
O1 C5 C31 107.7(3) . . ?
C41 C5 C31 118.0(3) . . ?
C51 C5 C31 102.8(2) . . ?
F6 C67 F4 107.1(3) . . ?
F6 C67 F5 105.8(3) . . ?
F4 C67 F5 105.8(3) . . ?
F6 C67 C64 113.6(3) . . ?
F4 C67 C64 112.7(3) . . ?
F5 C67 C64 111.3(3) . . ?
F11 C77 F12 106.9(3) . . ?
F11 C77 F10 106.0(3) . . ?
F12 C77 F10 105.6(3) . . ?
F11 C77 C74 113.0(3) . . ?
F12 C77 C74 112.4(3) . . ?
F10 C77 C74 112.5(3) . . ?
F20 C96 F19 105.6(3) . . ?
F20 C96 F21 106.3(3) . . ?
F19 C96 F21 106.9(3) . . ?
F20 C96 C92 112.1(3) . . ?
F19 C96 C92 112.4(3) . . ?
F21 C96 C92 113.1(3) . . ?
N1 C35 C34 121.9(3) . . ?
N1 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C74 C75 C70 122.0(3) . . ?
C74 C75 H75 119.0 . . ?
C70 C75 H75 119.0 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
O20 C20 Mo1 179.2(4) . . ?
N4 C100 C101 122.3(3) . . ?
N4 C100 H100 118.8 . . ?
C101 C100 H100 118.8 . . ?
C100 C101 C102 117.8(4) . . ?
C100 C101 H101 121.1 . . ?
C102 C101 H101 121.1 . . ?
O10 C10 Mo1 176.8(4) . . ?
C73 C74 C75 121.1(3) . . ?
C73 C74 C77 119.1(3) . . ?
C75 C74 C77 119.7(3) . . ?
F13 C86 F14 107.9(4) . . ?
F13 C86 F15 104.4(3) . . ?
F14 C86 F15 104.9(4) . . ?
F13 C86 C82 113.3(3) . . ?
F14 C86 C82 112.8(3) . . ?
F15 C86 C82 112.7(4) . . ?
N4 C104 C103 121.1(4) . . ?
N4 C104 H104 119.5 . . ?
C103 C104 H104 119.5 . . ?
F7 C76 F8 106.5(3) . . ?
F7 C76 F9 107.1(3) . . ?
F8 C76 F9 105.2(3) . . ?
F7 C76 C72 113.7(3) . . ?
F8 C76 C72 111.6(3) . . ?
F9 C76 C72 112.2(3) . . ?
C82 C83 C84 117.9(3) . . ?
C82 C83 H83 121.1 . . ?
C84 C83 H83 121.1 . . ?
C51 C52 C53 118.6(3) . . ?
C51 C52 H52 120.7 . . ?
C53 C52 H52 120.7 . . ?
C63 C62 C61 121.4(3) . . ?
C63 C62 C66 118.6(3) . . ?
C61 C62 C66 120.0(3) . . ?
C2 C3 Mo1 69.1(2) . . ?
C2 C3 H3A 116.7 . . ?
Mo1 C3 H3A 116.7 . . ?
C2 C3 H3B 116.7 . . ?
Mo1 C3 H3B 116.7 . . ?
H3A C3 H3B 113.8 . . ?
F24 C97 F23 111.5(4) . . ?
F24 C97 F22 104.5(4) . . ?
F23 C97 F22 102.3(3) . . ?
F24 C97 C94 113.9(3) . . ?
F23 C97 C94 111.9(3) . . ?
F22 C97 C94 112.0(3) . . ?
C104 C103 C102 118.9(3) . . ?
C104 C103 H103 120.6 . . ?
C102 C103 H103 120.6 . . ?
C101 C102 C103 119.9(3) . . ?
C101 C102 H102 120.1 . . ?
C103 C102 H102 120.1 . . ?
C33 C34 C35 118.9(3) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C54 C53 C52 119.0(3) . . ?
C54 C53 H53 120.5 . . ?
C52 C53 H53 120.5 . . ?
C90 B1 C80 104.2(2) . . ?
C90 B1 C60 113.5(2) . . ?
C80 B1 C60 112.5(2) . . ?
C90 B1 C70 112.3(2) . . ?
C80 B1 C70 111.2(2) . . ?
C60 B1 C70 103.3(2) . . ?
F16 C87 F17 106.5(4) . . ?
F16 C87 F18 106.5(4) . . ?
F17 C87 F18 103.9(4) . . ?
F16 C87 C84 112.6(3) . . ?
F17 C87 C84 114.3(3) . . ?
F18 C87 C84 112.3(3) . . ?
C53 C54 C55 119.5(3) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C93 C94 C95 120.8(3) . . ?
C93 C94 C97 118.3(3) . . ?
C95 C94 C97 120.9(3) . . ?
F1 C66 F3 107.3(5) . . ?
F1 C66 F2 107.1(5) . . ?
F3 C66 F2 102.4(5) . . ?
F1 C66 C62 115.0(4) . . ?
F3 C66 C62 114.1(4) . . ?
F2 C66 C62 109.9(4) . . ?
C45 C44 C43 118.6(5) . . ?
C45 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
C41 C42 C43 118.6(4) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 H42 120.7 . . ?
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 . . ?
C44 C45 N3 120.2(4) . . ?
C44 C45 H45 119.9 . . ?
N3 C45 H45 119.9 . . ?
C45 N3 C41 118.0(5) . . ?
C42 C43 C44 122.2(5) . . ?
C42 C43 H43 118.9 . . ?
C44 C43 H43 118.9 . . ?
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
Mo1 C10 1.954(4) . ?
Mo1 C20 1.967(4) . ?
Mo1 O1 2.159(2) . ?
Mo1 N1 2.227(3) . ?
Mo1 C2 2.232(4) . ?
Mo1 N2 2.271(3) . ?
Mo1 C3 2.302(4) . ?
Mo1 C1 2.321(4) . ?
F17 C87 1.332(5) . ?
F5 C67 1.355(4) . ?
F4 C67 1.338(4) . ?
F20 C96 1.340(4) . ?
F6 C67 1.331(4) . ?
F23 C97 1.338(5) . ?
F19 C96 1.341(4) . ?
O1 C5 1.422(4) . ?
F21 C96 1.344(4) . ?
F12 C77 1.341(4) . ?
F11 C77 1.331(4) . ?
F7 C76 1.324(4) . ?
F16 C87 1.313(5) . ?
F10 C77 1.342(4) . ?
F22 C97 1.346(5) . ?
N2 C55 1.344(4) . ?
N2 C51 1.348(4) . ?
F14 C86 1.313(5) . ?
F13 C86 1.307(5) . ?
F1 C66 1.274(6) . ?
N4 C100 1.324(5) . ?
N4 C104 1.342(5) . ?
N4 H1 0.89(8) . ?
C51 C52 1.382(4) . ?
C51 C5 1.541(4) . ?
F9 C76 1.335(5) . ?
N1 C35 1.337(5) . ?
N1 C31 1.351(4) . ?
F24 C97 1.295(5) . ?
C80 C85 1.397(4) . ?
C80 C81 1.409(4) . ?
C80 B1 1.637(4) . ?
C71 C72 1.388(4) . ?
C71 C70 1.406(4) . ?
C71 H71 0.9300 . ?
F15 C86 1.331(5) . ?
C85 C84 1.393(4) . ?
C85 H85 0.9300 . ?
C81 C82 1.387(5) . ?
C81 H81 0.9300 . ?
F8 C76 1.333(4) . ?
C60 C61 1.400(4) . ?
C60 C65 1.403(4) . ?
C60 B1 1.639(4) . ?
O10 C10 1.165(5) . ?
C90 C91 1.399(4) . ?
C90 C95 1.408(4) . ?
C90 B1 1.636(4) . ?
C73 C74 1.383(4) . ?
C73 C72 1.394(4) . ?
C73 H73 0.9300 . ?
C61 C62 1.402(5) . ?
C61 H61 0.9300 . ?
C95 C94 1.390(4) . ?
C95 H95 0.9300 . ?
C72 C76 1.497(4) . ?
C92 C93 1.385(5) . ?
C92 C91 1.394(4) . ?
C92 C96 1.495(4) . ?
C82 C83 1.384(5) . ?
C82 C86 1.498(4) . ?
C64 C63 1.384(5) . ?
C64 C65 1.401(4) . ?
C64 C67 1.496(5) . ?
F18 C87 1.359(5) . ?
C63 C62 1.381(5) . ?
C63 H63 0.9300 . ?
C31 C32 1.385(5) . ?
C31 C5 1.542(5) . ?
C91 H91 0.9300 . ?
C2 C1 1.411(6) . ?
C2 C3 1.420(6) . ?
C2 C4 1.500(6) . ?
C84 C83 1.385(5) . ?
C84 C87 1.499(5) . ?
O20 C20 1.136(5) . ?
C32 C33 1.390(5) . ?
C32 H32 0.9300 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C70 C75 1.401(4) . ?
C70 B1 1.641(4) . ?
C55 C54 1.386(5) . ?
C55 H55 0.9300 . ?
C65 H65 0.9300 . ?
C41 C42 1.291(6) . ?
C41 N3 1.390(6) . ?
C41 C5 1.524(5) . ?
C93 C94 1.384(5) . ?
C93 H93 0.9300 . ?
C77 C74 1.497(4) . ?
C35 C34 1.384(6) . ?
C35 H35 0.9300 . ?
C75 C74 1.395(4) . ?
C75 H75 0.9300 . ?
C33 C34 1.364(6) . ?
C33 H33 0.9300 . ?
C100 C101 1.374(5) . ?
C100 H100 0.9300 . ?
C101 C102 1.378(6) . ?
C101 H101 0.9300 . ?
C104 C103 1.363(6) . ?
C104 H104 0.9300 . ?
C83 H83 0.9300 . ?
C52 C53 1.397(5) . ?
C52 H52 0.9300 . ?
C62 C66 1.491(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C97 C94 1.498(5) . ?
C103 C102 1.385(6) . ?
C103 H103 0.9300 . ?
C102 H102 0.9300 . ?
F2 C66 1.327(7) . ?
C34 H34 0.9300 . ?
C53 C54 1.365(5) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C66 F3 1.301(6) . ?
C44 C45 1.318(8) . ?
C44 C43 1.381(8) . ?
C44 H44 0.9300 . ?
C42 C43 1.352(7) . ?
C42 H42 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C45 N3 1.388(7) . ?
C45 H45 0.9300 . ?
C43 H43 0.9300 . ?
