#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:16:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180385 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/54/7205499.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_7205499
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, C6 H12 N2 O, 2(C H2 Cl2)'
_chemical_formula_sum            'C62 H48 B Cl4 F24 Mo N5 O4'
_chemical_formula_weight         1631.60
_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                 97.6440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3433(4)
_cell_length_b                   21.3842(4)
_cell_length_c                   16.9253(3)
_cell_measurement_reflns_used    12607
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      0.407
_cell_volume                     6938.8(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    0.0490
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            43998
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.890
_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    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.635
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         12703
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
[1.00000+-1.00000exp(-60.00(sinθ/λ)²)]/
[σ²(Fo²)+0.0000+19.2780*P+(0.1362P)²+0.0000sinθ/λ]
where P = 0.33333Fo² + 0.66667Fc²
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2106
_refine_ls_wR_factor_ref         0.2256
_reflns_number_gt                9998
_reflns_number_total             12703
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            C0CE00688B.TXT
_cod_data_source_block           1H_DMPU_(mp175)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7205499
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 0.7040(3) 0.3092(2) 0.2055(4) 0.0426(13) Uani 1 1 d . . .
H1A H 0.7363 0.3362 0.1823 0.051 Uiso 1 1 calc R . .
H1B H 0.6553 0.3183 0.1875 0.051 Uiso 1 1 calc R . .
C2 C 0.7215(3) 0.2935(2) 0.2857(4) 0.0429(13) Uani 1 1 d . . .
C3 C 0.7921(3) 0.2761(3) 0.3068(4) 0.0529(16) Uani 1 1 d . . .
H3A H 0.8058 0.2629 0.3615 0.063 Uiso 1 1 calc R . .
H3B H 0.8268 0.3018 0.2858 0.063 Uiso 1 1 calc R . .
C4 C 0.6697(4) 0.2929(3) 0.3445(4) 0.0534(16) Uani 1 1 d . . .
H4A H 0.6926 0.2806 0.3959 0.080 Uiso 1 1 calc R . .
H4B H 0.6330 0.2638 0.3271 0.080 Uiso 1 1 calc R . .
H4C H 0.6503 0.3340 0.3480 0.080 Uiso 1 1 calc R . .
C5 C 0.6717(2) 0.1044(2) 0.3118(3) 0.0241(9) Uani 1 1 d . . .
C6 C 0.8928(2) 0.1147(2) 0.3920(3) 0.0318(11) Uani 1 1 d . . .
C7 C 0.9922(3) 0.1817(4) 0.4446(5) 0.0643(19) Uani 1 1 d . . .
H7A H 0.9959 0.2269 0.4469 0.077 Uiso 1 1 calc R . .
H7B H 1.0158 0.1650 0.4943 0.077 Uiso 1 1 calc R . .
C8 C 1.0261(3) 0.1591(4) 0.3801(5) 0.076(2) Uani 1 1 d . . .
H8A H 1.0162 0.1880 0.3359 0.091 Uiso 1 1 calc R . .
H8B H 1.0760 0.1601 0.3967 0.091 Uiso 1 1 calc R . .
C9 C 1.0079(3) 0.0978(4) 0.3514(5) 0.072(2) Uani 1 1 d . . .
H9A H 1.0348 0.0676 0.3855 0.086 Uiso 1 1 calc R . .
H9B H 1.0209 0.0934 0.2982 0.086 Uiso 1 1 calc R . .
C10 C 0.8349(3) 0.1988(3) 0.2180(4) 0.0444(14) Uani 1 1 d . . .
C11 C 0.1222(17) -0.0540(13) 0.1027(15) 0.33(2) Uani 1 1 d . . .
H11A H 0.0775 -0.0338 0.0875 0.396 Uiso 1 1 calc R . .
H11B H 0.1209 -0.0729 0.1546 0.396 Uiso 1 1 calc R . .
C12 C 0.5335(4) 0.0958(3) 0.0216(4) 0.0534(15) Uani 1 1 d . . .
H12A H 0.4976 0.1218 0.0397 0.064 Uiso 1 1 calc R . .
H12B H 0.5148 0.0780 -0.0294 0.064 Uiso 1 1 calc R . .
C15 C 0.8777(3) 0.1934(3) 0.4922(4) 0.0458(14) Uani 1 1 d . . .
H15A H 0.9038 0.2274 0.5184 0.069 Uiso 1 1 calc R . .
H15B H 0.8676 0.1633 0.5312 0.069 Uiso 1 1 calc R . .
H15C H 0.8348 0.2091 0.4641 0.069 Uiso 1 1 calc R . .
C16 C 0.9082(3) 0.0313(3) 0.2984(5) 0.0596(17) Uani 1 1 d . . .
H16A H 0.9451 0.0145 0.2721 0.089 Uiso 1 1 calc R . .
H16B H 0.8711 0.0457 0.2593 0.089 Uiso 1 1 calc R . .
H16C H 0.8909 -0.0006 0.3305 0.089 Uiso 1 1 calc R . .
C20 C 0.7375(3) 0.2302(3) 0.1121(3) 0.0392(12) Uani 1 1 d . . .
C31 C 0.7011(2) 0.0655(2) 0.2465(3) 0.0269(10) Uani 1 1 d . . .
C32 C 0.6991(3) 0.0011(2) 0.2392(3) 0.0345(11) Uani 1 1 d . . .
H32 H 0.6789 -0.0234 0.2753 0.041 Uiso 1 1 calc R . .
C33 C 0.7277(3) -0.0259(3) 0.1770(4) 0.0452(14) Uani 1 1 d . . .
H33 H 0.7277 -0.0691 0.1715 0.054 Uiso 1 1 calc R . .
C34 C 0.7561(3) 0.0106(3) 0.1238(4) 0.0472(14) Uani 1 1 d . . .
H34 H 0.7750 -0.0073 0.0814 0.057 Uiso 1 1 calc R . .
C35 C 0.7566(3) 0.0750(3) 0.1338(3) 0.0405(13) Uani 1 1 d . . .
H35 H 0.7759 0.1001 0.0976 0.049 Uiso 1 1 calc R . .
C41 C 0.6568(2) 0.0686(2) 0.3858(3) 0.0263(10) Uani 1 1 d . . .
C42 C 0.6785(2) 0.0911(2) 0.4621(3) 0.0306(10) Uani 1 1 d . . .
H42 H 0.7050 0.1274 0.4702 0.037 Uiso 1 1 calc R . .
C43 C 0.6593(3) 0.0577(3) 0.5258(3) 0.0382(12) Uani 1 1 d . . .
H43 H 0.6730 0.0715 0.5777 0.046 Uiso 1 1 calc R . .
C44 C 0.6201(3) 0.0045(3) 0.5126(3) 0.0403(13) Uani 1 1 d . . .
H44 H 0.6072 -0.0185 0.5549 0.048 Uiso 1 1 calc R . .
C45 C 0.6004(3) -0.0143(2) 0.4346(3) 0.0430(13) Uani 1 1 d . . .
H45 H 0.5736 -0.0503 0.4254 0.052 Uiso 1 1 calc R . .
C51 C 0.6066(2) 0.1381(2) 0.2706(3) 0.0228(9) Uani 1 1 d . . .
C52 C 0.5385(2) 0.1219(2) 0.2797(3) 0.0267(10) Uani 1 1 d . . .
H52 H 0.5296 0.0901 0.3144 0.032 Uiso 1 1 calc R . .
C53 C 0.4840(2) 0.1540(2) 0.2361(3) 0.0291(10) Uani 1 1 d . . .
H53 H 0.4380 0.1445 0.2420 0.035 Uiso 1 1 calc R . .
C54 C 0.4984(2) 0.2000(2) 0.1840(3) 0.0293(10) Uani 1 1 d . . .
H54 H 0.4625 0.2215 0.1535 0.035 Uiso 1 1 calc R . .
C55 C 0.5671(3) 0.2137(2) 0.1777(3) 0.0314(11) Uani 1 1 d . . .
H55 H 0.5768 0.2447 0.1422 0.038 Uiso 1 1 calc R . .
C61 C 0.3264(2) 0.2037(2) 0.3389(3) 0.0225(9) Uani 1 1 d . . .
C62 C 0.3772(2) 0.1803(2) 0.3982(3) 0.0236(9) Uani 1 1 d . . .
H62 H 0.3677 0.1436 0.4242 0.028 Uiso 1 1 calc R . .
C63 C 0.4407(2) 0.2092(2) 0.4197(3) 0.0247(9) Uani 1 1 d . . .
C64 C 0.4577(2) 0.2639(2) 0.3824(3) 0.0268(10) Uani 1 1 d . . .
H64 H 0.5005 0.2834 0.3964 0.032 Uiso 1 1 calc R . .
C65 C 0.4081(2) 0.2887(2) 0.3232(3) 0.0259(10) Uani 1 1 d . . .
C66 C 0.3441(2) 0.2594(2) 0.3022(3) 0.0239(9) Uani 1 1 d . . .
H66 H 0.3120 0.2772 0.2628 0.029 Uiso 1 1 calc R . .
C67 C 0.4921(2) 0.1791(2) 0.4828(3) 0.0310(10) Uani 1 1 d . . .
C68 C 0.4266(3) 0.3472(2) 0.2817(3) 0.0323(11) Uani 1 1 d . . .
C71 C 0.2312(2) 0.1167(2) 0.3711(3) 0.0212(9) Uani 1 1 d . . .
C72 C 0.2309(2) 0.1370(2) 0.4495(3) 0.0258(10) Uani 1 1 d . . .
H72 H 0.2504 0.1757 0.4645 0.031 Uiso 1 1 calc R . .
C73 C 0.2025(2) 0.1013(2) 0.5059(3) 0.0292(10) Uani 1 1 d . . .
C74 C 0.1738(2) 0.0432(2) 0.4867(3) 0.0317(11) Uani 1 1 d . . .
H74 H 0.1565 0.0187 0.5250 0.038 Uiso 1 1 calc R . .
C75 C 0.1715(2) 0.0224(2) 0.4086(3) 0.0282(10) Uani 1 1 d . . .
C76 C 0.1994(2) 0.0588(2) 0.3519(3) 0.0236(9) Uani 1 1 d . . .
H76 H 0.1967 0.0442 0.2998 0.028 Uiso 1 1 calc R . .
C77 C 0.2013(3) 0.1265(3) 0.5874(3) 0.0401(12) Uani 1 1 d . . .
C78 C 0.1380(3) -0.0384(2) 0.3837(3) 0.0348(11) Uani 1 1 d . . .
C81 C 0.2896(2) 0.12114(19) 0.2330(3) 0.0216(9) Uani 1 1 d . . .
C82 C 0.3246(2) 0.0644(2) 0.2490(3) 0.0244(9) Uani 1 1 d . . .
H82 H 0.3263 0.0468 0.2994 0.029 Uiso 1 1 calc R . .
C83 C 0.3571(2) 0.0335(2) 0.1915(3) 0.0300(10) Uani 1 1 d . . .
C84 C 0.3561(3) 0.0581(2) 0.1158(3) 0.0309(10) Uani 1 1 d . . .
H84 H 0.3776 0.0374 0.0773 0.037 Uiso 1 1 calc R . .
C85 C 0.3221(2) 0.1146(2) 0.0992(3) 0.0293(10) Uani 1 1 d . . .
C86 C 0.2901(2) 0.1452(2) 0.1566(3) 0.0249(9) Uani 1 1 d . . .
H86 H 0.2681 0.1832 0.1437 0.030 Uiso 1 1 calc R . .
C87 C 0.3202(3) 0.1438(3) 0.0188(3) 0.0393(12) Uani 1 1 d . . .
C88 C 0.3962(3) -0.0258(2) 0.2147(3) 0.0384(12) Uani 1 1 d . . .
C91 C 0.1898(2) 0.2014(2) 0.2665(3) 0.0250(9) Uani 1 1 d . . .
C92 C 0.1697(2) 0.2583(2) 0.2978(3) 0.0314(11) Uani 1 1 d . . .
H92 H 0.1992 0.2774 0.3386 0.038 Uiso 1 1 calc R . .
C93 C 0.1067(3) 0.2869(2) 0.2695(4) 0.0378(12) Uani 1 1 d . . .
C94 C 0.0618(3) 0.2607(3) 0.2090(3) 0.0422(14) Uani 1 1 d . . .
H94 H 0.0201 0.2804 0.1898 0.051 Uiso 1 1 calc R . .
C95 C 0.0797(3) 0.2044(3) 0.1770(3) 0.0392(13) Uani 1 1 d . . .
C96 C 0.1425(2) 0.1757(2) 0.2061(3) 0.0317(11) Uani 1 1 d . . .
H96 H 0.1534 0.1376 0.1841 0.038 Uiso 1 1 calc R . .
C97 C 0.0871(3) 0.3467(3) 0.3071(5) 0.0557(18) Uani 1 1 d . . .
C98 C 0.0335(3) 0.1711(4) 0.1115(4) 0.0619(19) Uani 1 1 d . . .
N1 N 0.7296(2) 0.10186(19) 0.1946(2) 0.0309(9) Uani 1 1 d . . .
N2 N 0.62054(19) 0.18416(18) 0.2206(2) 0.0252(8) Uani 1 1 d . . .
N3 N 0.6179(2) 0.0169(2) 0.3719(3) 0.0370(10) Uani 1 1 d . . .
N4 N 0.9181(2) 0.1639(2) 0.4363(3) 0.0391(10) Uani 1 1 d . . .
N5 N 0.9345(2) 0.0830(2) 0.3485(3) 0.0408(11) Uani 1 1 d . . .
O1 O 0.72198(15) 0.15328(14) 0.33365(19) 0.0245(7) Uani 1 1 d D . .
O2 O 0.82983(16) 0.09769(15) 0.3909(2) 0.0355(8) Uani 1 1 d . . .
O10 O 0.8942(3) 0.1965(2) 0.2135(3) 0.0689(13) Uiso 1 1 d . . .
O20 O 0.7407(2) 0.2448(2) 0.0469(3) 0.0553(11) Uiso 1 1 d . . .
F1 F 0.55586(17) 0.20391(16) 0.4883(2) 0.0567(10) Uani 1 1 d . . .
F2 F 0.49932(15) 0.11801(13) 0.47061(18) 0.0383(7) Uani 1 1 d . . .
F3 F 0.47229(19) 0.18366(18) 0.55549(18) 0.0543(9) Uani 1 1 d . . .
F4 F 0.48900(19) 0.34363(15) 0.2565(3) 0.0616(10) Uani 1 1 d . . .
F5 F 0.4305(2) 0.39693(14) 0.3289(2) 0.0604(10) Uani 1 1 d . . .
F6 F 0.3825(2) 0.36088(19) 0.2177(3) 0.0791(14) Uani 1 1 d . . .
F7 F 0.2106(6) 0.0880(3) 0.6429(3) 0.179(4) Uani 1 1 d . . .
F8 F 0.2440(6) 0.1673(5) 0.6089(4) 0.222(6) Uani 1 1 d . . .
F9 F 0.1457(4) 0.1502(6) 0.5970(4) 0.240(7) Uani 1 1 d . . .
F10 F 0.08942(17) -0.05584(15) 0.4287(2) 0.0515(9) Uani 1 1 d . . .
F11 F 0.1059(2) -0.03787(16) 0.3095(2) 0.0600(10) Uani 1 1 d . . .
F12 F 0.18369(17) -0.08585(14) 0.3882(3) 0.0595(10) Uani 1 1 d . . .
F13 F 0.3405(4) 0.2023(2) 0.0219(2) 0.110(2) Uani 1 1 d . . .
F14 F 0.3591(3) 0.1151(2) -0.0283(2) 0.0812(14) Uani 1 1 d . . .
F15 F 0.2577(2) 0.1429(3) -0.0223(3) 0.0944(17) Uani 1 1 d . . .
F16 F 0.4111(2) -0.05869(17) 0.1532(2) 0.0688(11) Uani 1 1 d . . .
F17 F 0.3602(2) -0.06382(16) 0.2550(3) 0.0829(15) Uani 1 1 d . . .
F18 F 0.4561(2) -0.01531(18) 0.2603(3) 0.0881(16) Uani 1 1 d . . .
F19 F 0.0093(2) 0.1173(2) 0.1352(3) 0.0853(14) Uani 1 1 d . . .
F20 F -0.0224(2) 0.2054(2) 0.0836(3) 0.0800(14) Uani 1 1 d . . .
F21 F 0.0666(2) 0.1599(4) 0.0494(3) 0.118(2) Uani 1 1 d . . .
F22 F 0.0603(5) 0.3383(2) 0.3697(4) 0.175(4) Uani 1 1 d . . .
F23 F 0.1351(3) 0.3861(2) 0.3172(6) 0.148(3) Uani 1 1 d . . .
F24 F 0.0384(4) 0.3779(3) 0.2606(5) 0.146(3) Uani 1 1 d . . .
Mo1 Mo 0.73504(2) 0.203758(19) 0.22152(3) 0.02791(16) Uani 1 1 d . . .
B1 B 0.2588(2) 0.1618(2) 0.3031(3) 0.0221(10) Uani 1 1 d . . .
Cl1 Cl 0.1302(5) -0.1125(3) 0.0362(3) 0.257(4) Uani 1 1 d . . .
Cl2 Cl 0.1787(4) -0.0028(4) 0.1119(4) 0.277(4) Uani 1 1 d . . .
Cl3 Cl 0.55447(10) 0.03538(8) 0.09011(10) 0.0656(5) Uani 1 1 d . . .
Cl4 Cl 0.60559(9) 0.14254(8) 0.00919(10) 0.0593(4) Uani 1 1 d . . .
H1 H 0.761(2) 0.135(3) 0.349(4) 0.071 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 0.0033 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'
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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 68.3(3) . . ?
C2 C1 H1A 116.8 . . ?
Mo1 C1 H1A 116.8 . . ?
C2 C1 H1B 116.8 . . ?
Mo1 C1 H1B 116.8 . . ?
H1A C1 H1B 113.9 . . ?
C1 C2 C3 114.2(6) . . ?
C1 C2 C4 123.4(6) . . ?
C3 C2 C4 122.4(6) . . ?
C1 C2 Mo1 76.3(3) . . ?
C3 C2 Mo1 74.1(3) . . ?
C4 C2 Mo1 116.4(4) . . ?
C2 C3 Mo1 69.6(3) . . ?
C2 C3 H3A 116.7 . . ?
Mo1 C3 H3A 116.7 . . ?
C2 C3 H3B 116.7 . . ?
Mo1 C3 H3B 116.7 . . ?
H3A C3 H3B 113.7 . . ?
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 . . ?
O1 C5 C41 110.3(4) . . ?
O1 C5 C51 105.1(3) . . ?
C41 C5 C51 112.0(3) . . ?
O1 C5 C31 105.9(3) . . ?
C41 C5 C31 116.3(4) . . ?
C51 C5 C31 106.5(3) . . ?
O2 C6 N5 119.5(5) . . ?
O2 C6 N4 120.6(4) . . ?
N5 C6 N4 119.9(4) . . ?
C8 C7 N4 112.3(6) . . ?
C8 C7 H7A 109.1 . . ?
N4 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
N4 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C7 116.9(6) . . ?
C9 C8 H8A 108.1 . . ?
C7 C8 H8A 108.1 . . ?
C9 C8 H8B 108.1 . . ?
C7 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
C8 C9 N5 114.1(5) . . ?
C8 C9 H9A 108.7 . . ?
N5 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
N5 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
O10 C10 Mo1 177.8(6) . . ?
Cl2 C11 Cl1 117.6(17) . . ?
Cl2 C11 H11A 107.9 . . ?
Cl1 C11 H11A 107.9 . . ?
Cl2 C11 H11B 107.9 . . ?
Cl1 C11 H11B 107.9 . . ?
H11A C11 H11B 107.2 . . ?
Cl3 C12 Cl4 112.6(4) . . ?
Cl3 C12 H12A 109.1 . . ?
Cl4 C12 H12A 109.1 . . ?
Cl3 C12 H12B 109.1 . . ?
Cl4 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O20 C20 Mo1 177.9(5) . . ?
N1 C31 C32 121.8(4) . . ?
N1 C31 C5 112.1(4) . . ?
C32 C31 C5 126.1(4) . . ?
C33 C32 C31 118.4(5) . . ?
C33 C32 H32 120.8 . . ?
C31 C32 H32 120.8 . . ?
C34 C33 C32 120.2(5) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 119.0(5) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
N1 C35 C34 121.4(5) . . ?
N1 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
N3 C41 C42 122.7(4) . . ?
N3 C41 C5 115.6(4) . . ?
C42 C41 C5 121.5(4) . . ?
C43 C42 C41 117.8(5) . . ?
C43 C42 H42 121.1 . . ?
C41 C42 H42 121.1 . . ?
C44 C43 C42 120.1(5) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 118.3(5) . . ?
C43 C44 H44 120.9 . . ?
C45 C44 H44 120.9 . . ?
N3 C45 C44 123.1(5) . . ?
N3 C45 H45 118.4 . . ?
C44 C45 H45 118.4 . . ?
N2 C51 C52 121.5(4) . . ?
N2 C51 C5 114.1(4) . . ?
C52 C51 C5 124.4(4) . . ?
C53 C52 C51 118.9(4) . . ?
C53 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
C54 C53 C52 119.4(4) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C53 C54 C55 118.8(4) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?
N2 C55 C54 122.6(4) . . ?
N2 C55 H55 118.7 . . ?
C54 C55 H55 118.7 . . ?
C62 C61 C66 115.5(4) . . ?
C62 C61 B1 121.3(4) . . ?
C66 C61 B1 122.0(4) . . ?
C63 C62 C61 123.0(4) . . ?
C63 C62 H62 118.5 . . ?
C61 C62 H62 118.5 . . ?
C62 C63 C64 120.8(4) . . ?
C62 C63 C67 118.5(4) . . ?
C64 C63 C67 120.6(4) . . ?
C63 C64 C65 117.7(4) . . ?
C63 C64 H64 121.1 . . ?
C65 C64 H64 121.1 . . ?
C66 C65 C64 121.0(4) . . ?
C66 C65 C68 121.0(4) . . ?
C64 C65 C68 118.0(4) . . ?
C65 C66 C61 121.9(4) . . ?
C65 C66 H66 119.0 . . ?
C61 C66 H66 119.0 . . ?
F2 C67 F1 106.6(4) . . ?
F2 C67 F3 105.1(4) . . ?
F1 C67 F3 106.3(4) . . ?
F2 C67 C63 112.5(4) . . ?
F1 C67 C63 113.4(4) . . ?
F3 C67 C63 112.2(4) . . ?
F6 C68 F5 107.2(4) . . ?
F6 C68 F4 105.3(5) . . ?
F5 C68 F4 104.9(4) . . ?
F6 C68 C65 113.6(4) . . ?
F5 C68 C65 112.6(4) . . ?
F4 C68 C65 112.5(4) . . ?
C72 C71 C76 115.9(4) . . ?
C72 C71 B1 121.8(4) . . ?
C76 C71 B1 121.9(4) . . ?
C73 C72 C71 122.2(4) . . ?
C73 C72 H72 118.9 . . ?
C71 C72 H72 118.9 . . ?
C74 C73 C72 121.0(4) . . ?
C74 C73 C77 119.4(4) . . ?
C72 C73 C77 119.7(4) . . ?
C73 C74 C75 118.3(4) . . ?
C73 C74 H74 120.9 . . ?
C75 C74 H74 120.9 . . ?
C74 C75 C76 120.5(4) . . ?
C74 C75 C78 120.5(4) . . ?
C76 C75 C78 119.0(4) . . ?
C75 C76 C71 122.0(4) . . ?
C75 C76 H76 119.0 . . ?
C71 C76 H76 119.0 . . ?
F9 C77 F8 103.7(9) . . ?
F9 C77 F7 102.5(8) . . ?
F8 C77 F7 103.0(8) . . ?
F9 C77 C73 113.4(5) . . ?
F8 C77 C73 116.2(5) . . ?
F7 C77 C73 116.3(5) . . ?
F11 C78 F10 105.5(4) . . ?
F11 C78 F12 106.4(5) . . ?
F10 C78 F12 105.3(4) . . ?
F11 C78 C75 113.1(4) . . ?
F10 C78 C75 113.2(4) . . ?
F12 C78 C75 112.6(4) . . ?
C86 C81 C82 115.9(4) . . ?
C86 C81 B1 121.5(4) . . ?
C82 C81 B1 122.1(4) . . ?
C83 C82 C81 121.9(4) . . ?
C83 C82 H82 119.0 . . ?
C81 C82 H82 119.0 . . ?
C84 C83 C82 121.0(4) . . ?
C84 C83 C88 120.5(4) . . ?
C82 C83 C88 118.5(4) . . ?
C83 C84 C85 117.8(4) . . ?
C83 C84 H84 121.1 . . ?
C85 C84 H84 121.1 . . ?
C86 C85 C84 120.9(4) . . ?
C86 C85 C87 119.0(4) . . ?
C84 C85 C87 120.1(4) . . ?
C85 C86 C81 122.5(4) . . ?
C85 C86 H86 118.8 . . ?
C81 C86 H86 118.8 . . ?
F13 C87 F15 106.5(6) . . ?
F13 C87 F14 106.1(5) . . ?
F15 C87 F14 103.4(5) . . ?
F13 C87 C85 113.0(5) . . ?
F15 C87 C85 112.8(4) . . ?
F14 C87 C85 114.3(5) . . ?
F17 C88 F16 105.5(4) . . ?
F17 C88 F18 106.5(5) . . ?
F16 C88 F18 106.5(5) . . ?
F17 C88 C83 112.0(4) . . ?
F16 C88 C83 113.5(5) . . ?
F18 C88 C83 112.3(4) . . ?
C96 C91 C92 115.6(4) . . ?
C96 C91 B1 119.9(4) . . ?
C92 C91 B1 124.1(4) . . ?
C93 C92 C91 121.7(5) . . ?
C93 C92 H92 119.2 . . ?
C91 C92 H92 119.2 . . ?
C94 C93 C92 121.1(5) . . ?
C94 C93 C97 119.7(5) . . ?
C92 C93 C97 119.2(6) . . ?
C93 C94 C95 118.7(5) . . ?
C93 C94 H94 120.6 . . ?
C95 C94 H94 120.6 . . ?
C94 C95 C96 119.9(5) . . ?
C94 C95 C98 122.9(5) . . ?
C96 C95 C98 117.2(6) . . ?
C95 C96 C91 122.9(5) . . ?
C95 C96 H96 118.5 . . ?
C91 C96 H96 118.5 . . ?
F23 C97 F22 111.5(8) . . ?
F23 C97 F24 101.4(7) . . ?
F22 C97 F24 103.5(7) . . ?
F23 C97 C93 114.1(5) . . ?
F22 C97 C93 113.1(5) . . ?
F24 C97 C93 112.1(7) . . ?
F19 C98 F21 108.1(7) . . ?
F19 C98 F20 106.4(6) . . ?
F21 C98 F20 105.8(5) . . ?
F19 C98 C95 112.8(5) . . ?
F21 C98 C95 111.6(6) . . ?
F20 C98 C95 111.9(7) . . ?
C35 N1 C31 119.2(4) . . ?
C35 N1 Mo1 124.3(4) . . ?
C31 N1 Mo1 116.4(3) . . ?
C55 N2 C51 118.7(4) . . ?
C55 N2 Mo1 127.1(3) . . ?
C51 N2 Mo1 114.2(3) . . ?
C45 N3 C41 118.0(5) . . ?
C6 N4 C15 121.1(4) . . ?
C6 N4 C7 122.2(5) . . ?
C15 N4 C7 115.4(5) . . ?
C6 N5 C16 121.1(5) . . ?
C6 N5 C9 121.9(5) . . ?
C16 N5 C9 117.0(5) . . ?
C5 O1 Mo1 106.4(2) . . ?
C5 O1 H1 106(5) . . ?
Mo1 O1 H1 107(5) . . ?
C20 Mo1 C10 80.6(2) . . ?
C20 Mo1 N1 95.5(2) . . ?
C10 Mo1 N1 87.7(2) . . ?
C20 Mo1 O1 166.74(19) . . ?
C10 Mo1 O1 103.04(19) . . ?
N1 Mo1 O1 72.09(13) . . ?
C20 Mo1 C2 103.4(2) . . ?
C10 Mo1 C2 104.0(2) . . ?
N1 Mo1 C2 159.03(18) . . ?
O1 Mo1 C2 88.20(16) . . ?
C20 Mo1 N2 101.29(19) . . ?
C10 Mo1 N2 166.0(2) . . ?
N1 Mo1 N2 78.28(14) . . ?
O1 Mo1 N2 72.11(12) . . ?
C2 Mo1 N2 89.10(18) . . ?
C20 Mo1 C3 109.4(2) . . ?
C10 Mo1 C3 70.1(3) . . ?
N1 Mo1 C3 142.57(19) . . ?
O1 Mo1 C3 83.72(18) . . ?
C2 Mo1 C3 36.4(2) . . ?
N2 Mo1 C3 121.3(2) . . ?
C20 Mo1 C1 69.3(2) . . ?
C10 Mo1 C1 106.8(2) . . ?
N1 Mo1 C1 156.25(19) . . ?
O1 Mo1 C1 120.65(17) . . ?
C2 Mo1 C1 35.4(2) . . ?
N2 Mo1 C1 86.67(18) . . ?
C3 Mo1 C1 61.2(2) . . ?
C91 B1 C61 115.5(4) . . ?
C91 B1 C71 104.1(3) . . ?
C61 B1 C71 112.3(4) . . ?
C91 B1 C81 111.0(4) . . ?
C61 B1 C81 102.1(3) . . ?
C71 B1 C81 112.2(4) . . ?
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 1.395(8) . ?
C1 Mo1 2.340(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.416(9) . ?
C2 C4 1.504(9) . ?
C2 Mo1 2.238(5) . ?
C3 Mo1 2.297(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 O1 1.442(5) . ?
C5 C41 1.527(6) . ?
C5 C51 1.536(6) . ?
C5 C31 1.552(6) . ?
C6 O2 1.268(6) . ?
C6 N5 1.345(7) . ?
C6 N4 1.346(7) . ?
C7 C8 1.430(10) . ?
C7 N4 1.471(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.426(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N5 1.449(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O10 1.161(7) . ?
C10 Mo1 1.943(5) . ?
C11 Cl2 1.54(2) . ?
C11 Cl1 1.70(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 Cl3 1.747(7) . ?
C12 Cl4 1.750(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C15 N4 1.451(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N5 1.444(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C20 O20 1.158(6) . ?
C20 Mo1 1.943(5) . ?
C31 N1 1.345(6) . ?
C31 C32 1.381(7) . ?
C32 C33 1.379(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.362(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.387(8) . ?
C34 H34 0.9300 . ?
C35 N1 1.343(6) . ?
C35 H35 0.9300 . ?
C41 N3 1.342(6) . ?
C41 C42 1.390(7) . ?
C42 C43 1.384(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.370(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.384(8) . ?
C44 H44 0.9300 . ?
C45 N3 1.334(7) . ?
C45 H45 0.9300 . ?
C51 N2 1.349(6) . ?
C51 C52 1.391(6) . ?
C52 C53 1.385(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.375(7) . ?
C53 H53 0.9300 . ?
C54 C55 1.378(7) . ?
C54 H54 0.9300 . ?
C55 N2 1.340(6) . ?
C55 H55 0.9300 . ?
C61 C62 1.400(6) . ?
C61 C66 1.406(6) . ?
C61 B1 1.634(6) . ?
C62 C63 1.380(6) . ?
C62 H62 0.9300 . ?
C63 C64 1.390(7) . ?
C63 C67 1.503(7) . ?
C64 C65 1.395(7) . ?
C64 H64 0.9300 . ?
C65 C66 1.391(6) . ?
C65 C68 1.501(6) . ?
C66 H66 0.9300 . ?
C67 F2 1.333(6) . ?
C67 F1 1.334(6) . ?
C67 F3 1.341(6) . ?
C68 F6 1.319(6) . ?
C68 F5 1.327(6) . ?
C68 F4 1.336(6) . ?
C71 C72 1.397(6) . ?
C71 C76 1.402(6) . ?
C71 B1 1.644(6) . ?
C72 C73 1.392(6) . ?
C72 H72 0.9300 . ?
C73 C74 1.380(7) . ?
C73 C77 1.484(7) . ?
C74 C75 1.390(7) . ?
C74 H74 0.9300 . ?
C75 C76 1.399(6) . ?
C75 C78 1.489(7) . ?
C76 H76 0.9300 . ?
C77 F9 1.219(8) . ?
C77 F8 1.223(8) . ?
C77 F7 1.242(7) . ?
C78 F11 1.325(6) . ?
C78 F10 1.339(6) . ?
C78 F12 1.341(6) . ?
C81 C86 1.392(6) . ?
C81 C82 1.398(6) . ?
C81 B1 1.645(6) . ?
C82 C83 1.393(6) . ?
C82 H82 0.9300 . ?
C83 C84 1.383(7) . ?
C83 C88 1.502(7) . ?
C84 C85 1.387(7) . ?
C84 H84 0.9300 . ?
C85 C86 1.384(6) . ?
C85 C87 1.493(7) . ?
C86 H86 0.9300 . ?
C87 F13 1.311(7) . ?
C87 F15 1.313(7) . ?
C87 F14 1.317(6) . ?
C88 F17 1.318(6) . ?
C88 F16 1.319(6) . ?
C88 F18 1.324(7) . ?
C91 C96 1.392(7) . ?
C91 C92 1.403(7) . ?
C91 B1 1.632(6) . ?
C92 C93 1.389(7) . ?
C92 H92 0.9300 . ?
C93 C94 1.372(8) . ?
C93 C97 1.500(8) . ?
C94 C95 1.383(8) . ?
C94 H94 0.9300 . ?
C95 C96 1.390(7) . ?
C95 C98 1.507(9) . ?
C96 H96 0.9300 . ?
C97 F23 1.247(8) . ?
C97 F22 1.252(8) . ?
C97 F24 1.325(8) . ?
C98 F19 1.323(9) . ?
C98 F21 1.323(8) . ?
C98 F20 1.340(8) . ?
N1 Mo1 2.226(4) . ?
N2 Mo1 2.252(4) . ?
O1 Mo1 2.227(3) . ?
O1 H1 0.86(3) . ?
