#------------------------------------------------------------------------------
#$Date: 2017-06-05 03:32:27 +0300 (Mon, 05 Jun 2017) $
#$Revision: 197447 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/60/4126059.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_4126059
loop_
_publ_author_name
'Zhang, Shaoguang'
'Appel, Aaron M.'
'Bullock, R. Morris'
_publ_section_title
;
 Reversible Heterolytic Cleavage of the H-H Bond by Molybdenum Complexes:
 Controlling the Dynamics of Exchange Between Proton and Hydride.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7376
_journal_page_last               7387
_journal_paper_doi               10.1021/jacs.7b03053
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety
'C30 H43 Mo N2 O P2, C32 H12 B F24, C3 H2 F0.5'
_chemical_formula_sum            'C65 H57 B F24.5 Mo N2 O P2'
_chemical_formula_weight         1516.31
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-12-18
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                107.945(3)
_cell_angle_beta                 96.254(4)
_cell_angle_gamma                98.054(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3013(8)
_cell_length_b                   17.9188(14)
_cell_length_c                   20.2670(17)
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.837
_cell_measurement_theta_min      2.312
_cell_volume                     3140.1(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            82161
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.785
_diffrn_reflns_theta_min         1.329
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0729 before and 0.0497 after correction.
The Ratio of minimum to maximum transmission is 0.9148.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       needle
_exptl_crystal_F_000             1533
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.056
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         22976
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0600P)²+0.4514P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1274
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15276
_reflns_number_total             22976
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b03053_si_002.cif
_cod_data_source_block           tBuPhMoHNH+
_cod_depositor_comments
'Adding full bibliography for 4126047--4126059.cif.'
_cod_original_formula_sum        'C65 H57 B F24.50 Mo N2 O P2'
_cod_database_code               4126059
_shelxl_version_number           2013-2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.979
_shelx_estimated_absorpt_t_min   0.915
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37-C32 \\sim C28A-C32
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C37) = Uanis(C28A)
Uanis(F6) = Uanis(F6A)
Uanis(F5) = Uanis(F5A)
4. Others
 Sof(F5A)=Sof(F6A)=Sof(C28A)=Sof(F4A)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(C37)=FVAR(1)
 Fixed Sof: F25(0.5)
5.a Ternary CH refined with riding coordinates:
 N1(H2)
5.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C2(H2A,H2B), C3(H3A,H3B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C16(H16), C15(H15), C14(H14), C13(H13), C12(H12),
 C29(H29), C28(H28), C27(H27), C26(H26), C25(H25), C9(H9), C10(H10), C39(H39),
 C55(H55), C33(H33), C35(H35), C59(H59), C57(H57), C41(H41), C43(H43), C51(H51),
  C49(H49), C47(H47), C31(H31), C62(H62), C64(H64)
5.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.26770(2) 0.25453(2) 1.11030(2) 0.01861(5) Uani 1 1 d . . . .
P1 P 0.30028(5) 0.26188(3) 1.23205(3) 0.01482(10) Uani 1 1 d . . . .
P2 P 0.48441(5) 0.35530(3) 1.16091(3) 0.01566(10) Uani 1 1 d . . . .
O1 O -0.02497(18) 0.31499(11) 1.13521(9) 0.0338(4) Uani 1 1 d . . . .
F17 F 0.39674(15) -0.00129(8) 0.93379(6) 0.0293(3) Uani 1 1 d . . . .
F15 F 0.28601(18) 0.41039(8) 0.63438(7) 0.0369(3) Uani 1 1 d . . . .
F4 F 0.1713(7) 0.4092(4) 0.9600(2) 0.0298(8) Uani 0.894(4) 1 d . P A 1
F5 F 0.0035(2) 0.39772(10) 1.02047(10) 0.0403(6) Uani 0.894(4) 1 d . P A 1
F6 F -0.0435(3) 0.42270(12) 0.92511(13) 0.0531(7) Uani 0.894(4) 1 d . P A 1
F7 F -0.30987(16) 0.04085(8) 0.86944(8) 0.0352(3) Uani 1 1 d . . . .
F8 F -0.42037(15) 0.14006(9) 0.89225(9) 0.0417(4) Uani 1 1 d . . . .
F9 F -0.27372(18) 0.12507(10) 0.97334(7) 0.0455(4) Uani 1 1 d . . . .
F10 F 0.69804(16) 0.27691(10) 0.79829(8) 0.0429(4) Uani 1 1 d . . . .
F11 F 0.66638(16) 0.39777(9) 0.82520(9) 0.0476(4) Uani 1 1 d . . . .
F12 F 0.59025(15) 0.32519(10) 0.88507(7) 0.0393(4) Uani 1 1 d . . . .
F13 F 0.15292(15) 0.29904(8) 0.56854(7) 0.0293(3) Uani 1 1 d . . . .
F14 F 0.38610(15) 0.31832(9) 0.57137(7) 0.0336(3) Uani 1 1 d . . . .
F18 F 0.30023(15) -0.11847(7) 0.86474(7) 0.0275(3) Uani 1 1 d . . . .
F16 F 0.16131(14) -0.03695(8) 0.91145(7) 0.0283(3) Uani 1 1 d . . . .
F21 F 0.48409(16) -0.11079(8) 0.65022(8) 0.0352(3) Uani 1 1 d . . . .
F19 F 0.61668(14) 0.00547(9) 0.69325(7) 0.0337(3) Uani 1 1 d . . . .
F20 F 0.44465(16) -0.01891(10) 0.60692(7) 0.0360(3) Uani 1 1 d . . . .
F23 F -0.29514(19) 0.19806(9) 0.53793(8) 0.0434(4) Uani 1 1 d . . . .
F24 F -0.47449(16) 0.11628(9) 0.54639(9) 0.0478(4) Uani 1 1 d . . . .
F22 F -0.36818(17) 0.21696(10) 0.63633(8) 0.0427(4) Uani 1 1 d . . . .
F1 F -0.25867(15) -0.14450(8) 0.53268(7) 0.0304(3) Uani 1 1 d . . . .
F2 F -0.02871(16) -0.12051(9) 0.52915(9) 0.0470(4) Uani 1 1 d . . . .
F3 F -0.18631(18) -0.09953(9) 0.45398(7) 0.0381(4) Uani 1 1 d . . . .
C6 C 0.7490(2) 0.28667(13) 1.36927(11) 0.0223(4) Uani 1 1 d . . . .
H6 H 0.6827 0.2380 1.3605 0.027 Uiso 1 1 calc R . . .
C7 C 0.8680(3) 0.30972(16) 1.42329(12) 0.0303(5) Uani 1 1 d . . . .
H7 H 0.8814 0.2769 1.4516 0.036 Uiso 1 1 calc R . . .
C8 C 0.9667(2) 0.37899(16) 1.43643(12) 0.0322(5) Uani 1 1 d . . . .
H8 H 1.0466 0.3948 1.4742 0.039 Uiso 1 1 calc R . . .
C24 C 0.7134(3) 0.47515(14) 1.15752(12) 0.0293(5) Uani 1 1 d . . . .
H24A H 0.6714 0.5156 1.1904 0.044 Uiso 1 1 calc GR . . .
H24B H 0.7687 0.4998 1.1287 0.044 Uiso 1 1 calc GR . . .
H24C H 0.7796 0.4525 1.1839 0.044 Uiso 1 1 calc GR . . .
C16 C 0.1227(2) 0.50915(13) 1.24529(13) 0.0284(5) Uani 1 1 d . . . .
H16 H 0.0834 0.4753 1.1987 0.034 Uiso 1 1 calc R . . .
C15 C 0.0648(3) 0.57661(14) 1.27656(15) 0.0382(6) Uani 1 1 d . . . .
H15 H -0.0146 0.5893 1.2510 0.046 Uiso 1 1 calc R . . .
C14 C 0.1219(3) 0.62521(14) 1.34436(15) 0.0342(6) Uani 1 1 d . . . .
H14 H 0.0807 0.6707 1.3655 0.041 Uiso 1 1 calc R . . .
C13 C 0.2384(3) 0.60793(13) 1.38162(12) 0.0281(5) Uani 1 1 d . . . .
H13 H 0.2780 0.6419 1.4281 0.034 Uiso 1 1 calc R . . .
C12 C 0.2977(2) 0.54125(12) 1.35143(11) 0.0222(4) Uani 1 1 d . . . .
H12 H 0.3779 0.5289 1.3768 0.027 Uiso 1 1 calc R . . .
C18 C 0.2027(3) 0.22294(14) 1.34799(11) 0.0263(5) Uani 1 1 d . . . .
H18A H 0.2995 0.2123 1.3627 0.039 Uiso 1 1 calc GR . . .
H18B H 0.1269 0.1921 1.3640 0.039 Uiso 1 1 calc GR . . .
H18C H 0.2014 0.2800 1.3686 0.039 Uiso 1 1 calc GR . . .
N2 N 0.60013(17) 0.31675(10) 1.27511(8) 0.0171(3) Uani 1 1 d . . . .
N1 N 0.30035(17) 0.42158(9) 1.25089(8) 0.0153(3) Uani 1 1 d . . . .
H2 H 0.2357 0.3932 1.2045 0.018 Uiso 1 1 calc R . . .
C11 C 0.2382(2) 0.49295(11) 1.28368(11) 0.0181(4) Uani 1 1 d . . . .
C1 C 0.0876(2) 0.29411(13) 1.12812(11) 0.0240(4) Uani 1 1 d . . . .
C29 C 0.1675(3) 0.12168(14) 1.05360(12) 0.0284(5) Uani 1 1 d . . . .
H29 H 0.0872 0.0970 1.0694 0.034 Uiso 1 1 calc R . . .
C28 C 0.1580(3) 0.16237(15) 1.00418(11) 0.0305(5) Uani 1 1 d . . . .
H28 H 0.0697 0.1696 0.9806 0.037 Uiso 1 1 calc R . . .
C27 C 0.3022(3) 0.19043(14) 0.99587(11) 0.0302(5) Uani 1 1 d . . . .
H27 H 0.3280 0.2203 0.9661 0.036 Uiso 1 1 calc R . . .
C26 C 0.4017(3) 0.16618(13) 1.03968(11) 0.0260(5) Uani 1 1 d . . . .
H26 H 0.5060 0.1765 1.0441 0.031 Uiso 1 1 calc R . . .
C25 C 0.3196(3) 0.12429(13) 1.07551(11) 0.0258(4) Uani 1 1 d . . . .
H25 H 0.3586 0.1016 1.1086 0.031 Uiso 1 1 calc R . . .
C4 C 0.4840(2) 0.25171(12) 1.27181(11) 0.0184(4) Uani 1 1 d . . . .
H4A H 0.4791 0.2501 1.3199 0.022 Uiso 1 1 calc R . . .
H4B H 0.5084 0.2006 1.2437 0.022 Uiso 1 1 calc R . . .
C65 C 0.7260(2) 0.33449(12) 1.32775(10) 0.0181(4) Uani 1 1 d . . . .
C9 C 0.9486(2) 0.42547(15) 1.39427(12) 0.0286(5) Uani 1 1 d . . . .
H9 H 1.0187 0.4725 1.4021 0.034 Uiso 1 1 calc R . . .
C10 C 0.8296(2) 0.40448(13) 1.34063(11) 0.0227(4) Uani 1 1 d . . . .
H10 H 0.8180 0.4375 1.3124 0.027 Uiso 1 1 calc R . . .
C5 C 0.6308(2) 0.31912(12) 1.20622(10) 0.0186(4) Uani 1 1 d . . . .
H5A H 0.6389 0.2649 1.1765 0.022 Uiso 1 1 calc R . . .
H5B H 0.7263 0.3548 1.2124 0.022 Uiso 1 1 calc R . . .
C21 C 0.5892(2) 0.40862(13) 1.10977(11) 0.0215(4) Uani 1 1 d . . . .
C22 C 0.6544(3) 0.34733(15) 1.05642(11) 0.0274(5) Uani 1 1 d . . . .
H22A H 0.5749 0.3057 1.0250 0.041 Uiso 1 1 calc GR . . .
H22B H 0.7205 0.3232 1.0813 0.041 Uiso 1 1 calc GR . . .
H22C H 0.7097 0.3738 1.0289 0.041 Uiso 1 1 calc GR . . .
C23 C 0.4856(3) 0.44471(17) 1.06961(14) 0.0352(6) Uani 1 1 d . . . .
H23A H 0.5417 0.4728 1.0434 0.053 Uiso 1 1 calc GR . . .
H23B H 0.4393 0.4824 1.1029 0.053 Uiso 1 1 calc GR . . .
H23C H 0.4094 0.4021 1.0368 0.053 Uiso 1 1 calc GR . . .
C2 C 0.4511(2) 0.44166(12) 1.23429(10) 0.0182(4) Uani 1 1 d . . . .
H2A H 0.5259 0.4525 1.2764 0.022 Uiso 1 1 calc R . . .
H2B H 0.4590 0.4901 1.2201 0.022 Uiso 1 1 calc R . . .
C3 C 0.2912(2) 0.36400(11) 1.29085(10) 0.0162(4) Uani 1 1 d . . . .
H3A H 0.1978 0.3627 1.3100 0.019 Uiso 1 1 calc R . . .
H3B H 0.3735 0.3816 1.3308 0.019 Uiso 1 1 calc R . . .
C17 C 0.1719(2) 0.19862(12) 1.26749(11) 0.0193(4) Uani 1 1 d . . . .
C20 C 0.1883(2) 0.11134(12) 1.23494(12) 0.0255(4) Uani 1 1 d . . . .
H20A H 0.1222 0.0772 1.2527 0.038 Uiso 1 1 calc GR . . .
H20B H 0.2902 0.1060 1.2477 0.038 Uiso 1 1 calc GR . . .
H20C H 0.1631 0.0950 1.1837 0.038 Uiso 1 1 calc GR . . .
C19 C 0.0139(2) 0.20634(14) 1.24443(12) 0.0245(4) Uani 1 1 d . . . .
H19A H -0.0049 0.1933 1.1933 0.037 Uiso 1 1 calc GR . . .
H19B H 0.0004 0.2612 1.2669 0.037 Uiso 1 1 calc GR . . .
H19C H -0.0549 0.1695 1.2583 0.037 Uiso 1 1 calc GR . . .
C45 C 0.2841(2) -0.04141(12) 0.88253(10) 0.0183(4) Uani 1 1 d . . . .
C40 C 0.2804(2) -0.01184(11) 0.82121(9) 0.0147(3) Uani 1 1 d . . . .
C39 C 0.1927(2) 0.04352(11) 0.81440(9) 0.0140(3) Uani 1 1 d . . . .
H39 H 0.1306 0.0603 0.8483 0.017 Uiso 1 1 calc R . . .
C38 C 0.1937(2) 0.07487(11) 0.75946(9) 0.0144(3) Uani 1 1 d . . . .
C54 C 0.2156(2) 0.21009(11) 0.73405(10) 0.0148(3) Uani 1 1 d . . . .
C55 C 0.1949(2) 0.24169(11) 0.67929(10) 0.0143(3) Uani 1 1 d . . . .
H55 H 0.1056 0.2234 0.6468 0.017 Uiso 1 1 calc R . . .
C56 C 0.3021(2) 0.29909(11) 0.67138(10) 0.0175(4) Uani 1 1 d . . . .
C60 C 0.2814(2) 0.33063(12) 0.61161(11) 0.0220(4) Uani 1 1 d . . . .
C37 C 0.0302(3) 0.37988(14) 0.95486(14) 0.0200(5) Uani 0.894(4) 1 d D P A 1
C32 C -0.0120(2) 0.29302(11) 0.91342(10) 0.0192(4) Uani 1 1 d D . . .
C33 C -0.1244(2) 0.24685(12) 0.92972(10) 0.0184(4) Uani 1 1 d . . . .
H33 H -0.1716 0.2688 0.9687 0.022 Uiso 1 1 calc R . . .
C34 C -0.1674(2) 0.16731(11) 0.88786(10) 0.0156(3) Uani 1 1 d . . . .
C36 C -0.2913(2) 0.11803(12) 0.90521(11) 0.0218(4) Uani 1 1 d . . . .
C35 C -0.0983(2) 0.13512(11) 0.83102(9) 0.0143(3) Uani 1 1 d . . . .
H35 H -0.1313 0.0809 0.8027 0.017 Uiso 1 1 calc R . . .
C30 C 0.0193(2) 0.18074(11) 0.81417(9) 0.0140(3) Uani 1 1 d . . . .
C59 C 0.3506(2) 0.24019(11) 0.78004(10) 0.0167(4) Uani 1 1 d . . . .
H59 H 0.3694 0.2204 0.8180 0.020 Uiso 1 1 calc R . . .
C58 C 0.4572(2) 0.29762(11) 0.77194(10) 0.0173(4) Uani 1 1 d . . . .
C61 C 0.6015(2) 0.32414(13) 0.82011(12) 0.0238(4) Uani 1 1 d . . . .
C57 C 0.4345(2) 0.32712(12) 0.71677(11) 0.0191(4) Uani 1 1 d . . . .
H57 H 0.5080 0.3656 0.7103 0.023 Uiso 1 1 calc R . . .
C41 C 0.3715(2) -0.03806(11) 0.77268(10) 0.0164(4) Uani 1 1 d . . . .
H41 H 0.4310 -0.0758 0.7771 0.020 Uiso 1 1 calc R . . .
C42 C 0.3740(2) -0.00795(11) 0.71749(10) 0.0165(4) Uani 1 1 d . . . .
C44 C 0.4780(2) -0.03265(13) 0.66653(11) 0.0213(4) Uani 1 1 d . . . .
C43 C 0.2878(2) 0.04695(11) 0.71115(10) 0.0154(3) Uani 1 1 d . . . .
H43 H 0.2922 0.0667 0.6728 0.018 Uiso 1 1 calc R . . .
C46 C -0.0306(2) 0.09897(11) 0.67743(10) 0.0144(3) Uani 1 1 d . . . .
C51 C -0.0406(2) 0.02185(11) 0.63045(10) 0.0162(4) Uani 1 1 d . . . .
H51 H 0.0265 -0.0102 0.6404 0.019 Uiso 1 1 calc R . . .
C50 C -0.1449(2) -0.00962(12) 0.56973(10) 0.0171(4) Uani 1 1 d . . . .
C49 C -0.2449(2) 0.03476(12) 0.55293(10) 0.0189(4) Uani 1 1 d . . . .
H49 H -0.3146 0.0139 0.5109 0.023 Uiso 1 1 calc R . . .
C48 C -0.2398(2) 0.11076(12) 0.59952(10) 0.0181(4) Uani 1 1 d . . . .
C47 C -0.1361(2) 0.14184(12) 0.66011(10) 0.0170(4) Uani 1 1 d . . . .
H47 H -0.1362 0.1939 0.6910 0.020 Uiso 1 1 calc R . . .
C53 C -0.3450(2) 0.15965(13) 0.58095(12) 0.0258(4) Uani 1 1 d . . . .
C52 C -0.1537(2) -0.09249(13) 0.52175(11) 0.0242(4) Uani 1 1 d . . . .
C31 C 0.0582(2) 0.25995(11) 0.85679(10) 0.0164(4) Uani 1 1 d . . . .
H31 H 0.1360 0.2932 0.8470 0.020 Uiso 1 1 calc R . . .
C63 C 0.4860(3) 0.57736(17) 1.52709(12) 0.0335(5) Uani 1 1 d . . . .
C62 C 0.6190(3) 0.55996(16) 1.50963(12) 0.0331(5) Uani 1 1 d . . . .
H62 H 0.7005 0.6015 1.5166 0.040 Uiso 1 1 calc R . . .
C64 C 0.3676(3) 0.51888(17) 1.51820(12) 0.0332(6) Uani 1 1 d . . . .
H64 H 0.2770 0.5323 1.5310 0.040 Uiso 1 1 calc R . . .
B1 B 0.0974(2) 0.14065(13) 0.74661(11) 0.0143(4) Uani 1 1 d . . . .
F5A F -0.060(2) 0.4135(9) 0.9868(9) 0.0403(6) Uani 0.106(4) 1 d . P A 2
F6A F -0.041(3) 0.4223(12) 0.8948(12) 0.0531(7) Uani 0.106(4) 1 d . P A 2
C28A C 0.007(3) 0.3848(10) 0.9346(13) 0.0200(5) Uani 0.106(4) 1 d D P A 2
F4A F 0.153(6) 0.414(3) 0.9439(17) 0.026(7) Uani 0.106(4) 1 d . P A 2
H1 H 0.247(3) 0.3339(18) 1.0835(16) 0.053(9) Uiso 1 1 d . . . .
F25 F 0.4844(9) 0.6465(6) 1.5488(4) 0.158(3) Uani 0.5 1 d . P B 1
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'
B B 0.0013 0.0007 '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'
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'
P P 0.1023 0.0942 '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
P1 Mo1 H1 123.4(10) . .
P2 Mo1 P1 77.278(18) . .
P2 Mo1 H1 71.9(10) . .
C1 Mo1 P1 85.56(6) . .
C1 Mo1 P2 113.04(7) . .
C1 Mo1 C29 98.58(9) . .
C1 Mo1 C28 92.88(9) . .
C1 Mo1 C27 120.56(9) . .
C1 Mo1 C26 151.50(9) . .
C1 Mo1 C25 131.95(9) . .
C1 Mo1 H1 65.6(10) . .
C29 Mo1 P1 102.13(6) . .
C29 Mo1 P2 148.11(6) . .
C29 Mo1 C27 59.14(9) . .
C29 Mo1 C26 58.54(8) . .
C29 Mo1 C25 35.60(8) . .
C29 Mo1 H1 128.5(10) . .
C28 Mo1 P1 137.17(7) . .
C28 Mo1 P2 140.00(7) . .
C28 Mo1 C29 35.75(9) . .
C28 Mo1 C27 35.57(9) . .
C28 Mo1 C26 58.63(8) . .
C28 Mo1 C25 58.97(8) . .
C28 Mo1 H1 93.9(10) . .
C27 Mo1 P1 148.19(6) . .
C27 Mo1 P2 104.88(7) . .
C27 Mo1 C26 35.00(8) . .
C27 Mo1 C25 58.31(8) . .
C27 Mo1 H1 86.2(10) . .
C26 Mo1 P1 114.11(6) . .
C26 Mo1 P2 92.11(6) . .
C26 Mo1 H1 113.3(10) . .
C25 Mo1 P1 91.16(6) . .
C25 Mo1 P2 112.84(6) . .
C25 Mo1 C26 34.48(8) . .
C25 Mo1 H1 144.5(10) . .
C4 P1 Mo1 117.50(7) . .
C4 P1 C3 99.22(9) . .
C4 P1 C17 101.87(9) . .
C3 P1 Mo1 111.09(6) . .
C3 P1 C17 100.69(9) . .
C17 P1 Mo1 122.84(7) . .
C5 P2 Mo1 112.31(7) . .
C5 P2 C21 102.59(9) . .
C5 P2 C2 101.79(9) . .
C21 P2 Mo1 123.84(7) . .
C21 P2 C2 101.01(9) . .
C2 P2 Mo1 112.57(6) . .
C7 C6 H6 119.8 . .
C7 C6 C65 120.4(2) . .
C65 C6 H6 119.8 . .
C6 C7 H7 119.5 . .
C8 C7 C6 121.0(2) . .
C8 C7 H7 119.5 . .
C7 C8 H8 120.4 . .
C7 C8 C9 119.3(2) . .
C9 C8 H8 120.4 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
C15 C16 H16 120.9 . .
C11 C16 H16 120.9 . .
C11 C16 C15 118.1(2) . .
C16 C15 H15 119.7 . .
C14 C15 C16 120.6(2) . .
C14 C15 H15 119.7 . .
C15 C14 H14 119.9 . .
C15 C14 C13 120.2(2) . .
C13 C14 H14 119.9 . .
C14 C13 H13 119.9 . .
C14 C13 C12 120.2(2) . .
C12 C13 H13 119.9 . .
C13 C12 H12 120.6 . .
C11 C12 C13 118.8(2) . .
C11 C12 H12 120.6 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
C4 N2 C5 114.20(16) . .
C65 N2 C4 117.14(16) . .
C65 N2 C5 115.35(16) . .
C11 N1 H2 105.8 . .
C11 N1 C2 112.88(15) . .
C11 N1 C3 112.71(14) . .
C2 N1 H2 105.8 . .
C3 N1 H2 105.8 . .
C3 N1 C2 113.11(15) . .
C16 C11 C12 122.20(19) . .
C16 C11 N1 118.48(18) . .
C12 C11 N1 119.32(18) . .
O1 C1 Mo1 176.16(19) . .
Mo1 C29 H29 119.9 . .
C28 C29 Mo1 71.63(13) . .
C28 C29 H29 126.2 . .
C28 C29 C25 107.6(2) . .
C25 C29 Mo1 74.15(13) . .
C25 C29 H29 126.2 . .
Mo1 C28 H28 119.7 . .
C29 C28 Mo1 72.63(12) . .
C29 C28 H28 125.9 . .
C27 C28 Mo1 73.64(13) . .
C27 C28 C29 108.2(2) . .
C27 C28 H28 125.9 . .
Mo1 C27 H27 120.6 . .
C28 C27 Mo1 70.80(12) . .
C28 C27 H27 126.0 . .
C28 C27 C26 108.0(2) . .
C26 C27 Mo1 74.38(12) . .
C26 C27 H27 126.0 . .
Mo1 C26 H26 123.2 . .
C27 C26 Mo1 70.62(12) . .
C27 C26 H26 125.9 . .
C25 C26 Mo1 71.92(12) . .
C25 C26 C27 108.1(2) . .
C25 C26 H26 125.9 . .
Mo1 C25 H25 121.9 . .
C29 C25 Mo1 70.25(12) . .
C29 C25 H25 125.9 . .
C26 C25 Mo1 73.60(13) . .
C26 C25 C29 108.1(2) . .
C26 C25 H25 125.9 . .
P1 C4 H4A 109.1 . .
P1 C4 H4B 109.1 . .
N2 C4 P1 112.62(13) . .
N2 C4 H4A 109.1 . .
N2 C4 H4B 109.1 . .
H4A C4 H4B 107.8 . .
C6 C65 N2 122.75(18) . .
C6 C65 C10 118.06(19) . .
C10 C65 N2 119.15(18) . .
C8 C9 H9 119.6 . .
C8 C9 C10 120.9(2) . .
C10 C9 H9 119.6 . .
C65 C10 H10 119.9 . .
C9 C10 C65 120.3(2) . .
C9 C10 H10 119.9 . .
P2 C5 H5A 109.2 . .
P2 C5 H5B 109.2 . .
N2 C5 P2 111.84(13) . .
N2 C5 H5A 109.2 . .
N2 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
C24 C21 P2 111.83(14) . .
C22 C21 P2 107.93(15) . .
C22 C21 C24 109.42(18) . .
C23 C21 P2 110.18(15) . .
C23 C21 C24 109.0(2) . .
C23 C21 C22 108.40(19) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
P2 C2 H2A 109.9 . .
P2 C2 H2B 109.9 . .
N1 C2 P2 108.87(13) . .
N1 C2 H2A 109.9 . .
N1 C2 H2B 109.9 . .
H2A C2 H2B 108.3 . .
P1 C3 H3A 109.6 . .
P1 C3 H3B 109.6 . .
N1 C3 P1 110.21(12) . .
N1 C3 H3A 109.6 . .
N1 C3 H3B 109.6 . .
H3A C3 H3B 108.1 . .
C18 C17 P1 112.76(14) . .
C20 C17 P1 108.10(14) . .
C20 C17 C18 109.63(17) . .
C19 C17 P1 108.48(14) . .
C19 C17 C18 109.12(17) . .
C19 C17 C20 108.67(17) . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
F17 C45 F18 105.32(15) . .
F17 C45 F16 106.88(16) . .
F17 C45 C40 112.67(16) . .
F18 C45 C40 112.07(16) . .
F16 C45 F18 106.44(16) . .
F16 C45 C40 112.92(16) . .
C39 C40 C45 121.22(17) . .
C41 C40 C45 118.05(17) . .
C41 C40 C39 120.66(17) . .
C40 C39 H39 119.0 . .
C38 C39 C40 122.00(17) . .
C38 C39 H39 119.0 . .
C39 C38 C43 115.77(17) . .
C39 C38 B1 126.32(16) . .
C43 C38 B1 117.91(16) . .
C55 C54 C59 115.94(17) . .
C55 C54 B1 125.05(17) . .
C59 C54 B1 119.00(16) . .
C54 C55 H55 119.3 . .
C56 C55 C54 121.45(18) . .
C56 C55 H55 119.3 . .
C55 C56 C60 121.18(18) . .
C57 C56 C55 121.58(18) . .
C57 C56 C60 117.20(18) . .
F15 C60 C56 111.64(17) . .
F13 C60 F15 105.76(17) . .
F13 C60 C56 114.01(17) . .
F14 C60 F15 106.01(17) . .
F14 C60 F13 106.31(17) . .
F14 C60 C56 112.53(17) . .
F4 C37 F5 105.6(2) . .
F4 C37 F6 105.9(3) . .
F4 C37 C32 113.7(3) . .
F5 C37 C32 113.7(2) . .
F6 C37 F5 106.5(2) . .
F6 C37 C32 110.8(2) . .
C33 C32 C37 119.45(19) . .
C33 C32 C31 120.34(18) . .
C33 C32 C28A 122.9(11) . .
C31 C32 C37 120.2(2) . .
C31 C32 C28A 112.9(11) . .
C32 C33 H33 120.8 . .
C32 C33 C34 118.41(17) . .
C34 C33 H33 120.8 . .
C33 C34 C36 118.01(17) . .
C35 C34 C33 120.88(18) . .
C35 C34 C36 121.10(17) . .
F7 C36 F8 106.18(18) . .
F7 C36 F9 106.86(18) . .
F7 C36 C34 113.51(16) . .
F8 C36 C34 112.24(18) . .
F9 C36 F8 105.20(17) . .
F9 C36 C34 112.27(18) . .
C34 C35 H35 119.1 . .
C34 C35 C30 121.79(17) . .
C30 C35 H35 119.1 . .
C35 C30 B1 120.27(16) . .
C31 C30 C35 115.58(16) . .
C31 C30 B1 124.12(17) . .
C54 C59 H59 118.8 . .
C58 C59 C54 122.35(18) . .
C58 C59 H59 118.8 . .
C59 C58 C61 119.92(18) . .
C57 C58 C59 120.48(18) . .
C57 C58 C61 119.48(18) . .
F10 C61 F11 105.84(18) . .
F10 C61 C58 112.35(18) . .
F11 C61 C58 112.27(17) . .
F12 C61 F10 106.20(18) . .
F12 C61 F11 106.53(18) . .
F12 C61 C58 113.11(18) . .
C56 C57 C58 118.19(18) . .
C56 C57 H57 120.9 . .
C58 C57 H57 120.9 . .
C40 C41 H41 120.8 . .
C40 C41 C42 118.39(17) . .
C42 C41 H41 120.8 . .
C41 C42 C44 118.95(17) . .
C43 C42 C41 120.76(17) . .
C43 C42 C44 120.21(17) . .
F21 C44 C42 112.06(17) . .
F19 C44 F21 105.05(16) . .
F19 C44 C42 111.97(17) . .
F20 C44 F21 107.21(17) . .
F20 C44 F19 106.43(17) . .
F20 C44 C42 113.57(17) . .
C38 C43 H43 118.8 . .
C42 C43 C38 122.41(17) . .
C42 C43 H43 118.8 . .
C51 C46 C47 115.44(17) . .
C51 C46 B1 124.05(16) . .
C47 C46 B1 120.46(16) . .
C46 C51 H51 118.8 . .
C50 C51 C46 122.41(18) . .
C50 C51 H51 118.8 . .
C51 C50 C52 120.76(18) . .
C49 C50 C51 120.92(18) . .
C49 C50 C52 118.31(18) . .
C50 C49 H49 121.1 . .
C50 C49 C48 117.88(18) . .
C48 C49 H49 121.1 . .
C49 C48 C53 118.16(18) . .
C47 C48 C49 121.06(18) . .
C47 C48 C53 120.73(18) . .
C46 C47 H47 118.9 . .
C48 C47 C46 122.25(18) . .
C48 C47 H47 118.9 . .
F23 C53 C48 112.08(18) . .
F24 C53 F23 104.73(18) . .
F24 C53 F22 108.27(19) . .
F24 C53 C48 113.07(19) . .
F22 C53 F23 104.79(18) . .
F22 C53 C48 113.23(18) . .
F1 C52 F2 105.71(19) . .
F1 C52 F3 105.30(17) . .
F1 C52 C50 112.27(17) . .
F2 C52 C50 113.12(17) . .
F3 C52 F2 107.00(18) . .
F3 C52 C50 112.85(18) . .
C32 C31 H31 118.5 . .
C30 C31 C32 122.98(18) . .
C30 C31 H31 118.5 . .
C64 C63 C62 121.8(3) . .
F25 C63 C62 113.9(5) . .
F25 C63 C64 124.3(5) . .
C63 C62 H62 120.5 . .
C63 C62 C64 118.9(2) . 2_668
C64 C62 H62 120.5 2_668 .
C63 C64 C62 119.3(2) . 2_668
C63 C64 H64 120.4 . .
C62 C64 H64 120.4 2_668 .
C54 B1 C38 105.55(15) . .
C30 B1 C38 112.43(15) . .
C30 B1 C54 109.36(15) . .
C30 B1 C46 108.64(15) . .
C46 B1 C38 110.29(15) . .
C46 B1 C54 110.56(15) . .
F5A C28A C32 111.4(18) . .
F5A C28A F4A 116(3) . .
F6A C28A C32 124.7(19) . .
F6A C28A F5A 98(2) . .
F6A C28A F4A 99(3) . .
F4A C28A C32 107(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 P1 2.4132(6) .
Mo1 P2 2.4008(6) .
Mo1 C1 1.935(2) .
Mo1 C29 2.305(2) .
Mo1 C28 2.292(2) .
Mo1 C27 2.329(2) .
Mo1 C26 2.378(2) .
Mo1 C25 2.356(2) .
Mo1 H1 1.70(3) .
P1 C4 1.865(2) .
P1 C3 1.8700(19) .
P1 C17 1.880(2) .
P2 C5 1.860(2) .
P2 C21 1.872(2) .
P2 C2 1.876(2) .
O1 C1 1.169(3) .
F17 C45 1.336(2) .
F15 C60 1.353(2) .
F4 C37 1.324(7) .
F5 C37 1.328(3) .
F6 C37 1.328(3) .
F7 C36 1.325(2) .
F8 C36 1.340(3) .
F9 C36 1.337(2) .
F10 C61 1.337(3) .
F11 C61 1.340(3) .
F12 C61 1.327(3) .
F13 C60 1.338(3) .
F14 C60 1.336(2) .
F18 C45 1.350(2) .
F16 C45 1.340(2) .
F21 C44 1.347(2) .
F19 C44 1.340(3) .
F20 C44 1.319(2) .
F23 C53 1.348(3) .
F24 C53 1.328(3) .
F22 C53 1.329(3) .
F1 C52 1.338(3) .
F2 C52 1.341(3) .
F3 C52 1.337(3) .
C6 H6 0.9500 .
C6 C7 1.387(3) .
C6 C65 1.394(3) .
C7 H7 0.9500 .
C7 C8 1.370(4) .
C8 H8 0.9500 .
C8 C9 1.378(4) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C24 C21 1.534(3) .
C16 H16 0.9500 .
C16 C15 1.392(3) .
C16 C11 1.374(3) .
C15 H15 0.9500 .
C15 C14 1.379(4) .
C14 H14 0.9500 .
C14 C13 1.378(4) .
C13 H13 0.9500 .
C13 C12 1.384(3) .
C12 H12 0.9500 .
C12 C11 1.382(3) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C18 C17 1.536(3) .
N2 C4 1.454(3) .
N2 C65 1.423(2) .
N2 C5 1.467(2) .
N1 H2 1.0000 .
N1 C11 1.476(2) .
N1 C2 1.498(2) .
N1 C3 1.494(2) .
C29 H29 0.9500 .
C29 C28 1.411(4) .
C29 C25 1.426(3) .
C28 H28 0.9500 .
C28 C27 1.412(3) .
C27 H27 0.9500 .
C27 C26 1.416(3) .
C26 H26 0.9500 .
C26 C25 1.403(3) .
C25 H25 0.9500 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C65 C10 1.405(3) .
C9 H9 0.9500 .
C9 C10 1.384(3) .
C10 H10 0.9500 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C21 C22 1.530(3) .
C21 C23 1.529(3) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C17 C20 1.536(3) .
C17 C19 1.531(3) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C45 C40 1.493(3) .
C40 C39 1.398(3) .
C40 C41 1.384(3) .
C39 H39 0.9500 .
C39 C38 1.393(3) .
C38 C43 1.409(3) .
C38 B1 1.641(3) .
C54 C55 1.400(3) .
C54 C59 1.408(3) .
C54 B1 1.642(3) .
C55 H55 0.9500 .
C55 C56 1.388(3) .
C56 C60 1.492(3) .
C56 C57 1.382(3) .
C37 C32 1.494(3) .
C32 C33 1.374(3) .
C32 C31 1.395(3) .
C32 C28A 1.545(16) .
C33 H33 0.9500 .
C33 C34 1.390(3) .
C34 C36 1.492(3) .
C34 C35 1.389(3) .
C35 H35 0.9500 .
C35 C30 1.409(3) .
C30 C31 1.387(3) .
C30 B1 1.635(3) .
C59 H59 0.9500 .
C59 C58 1.386(3) .
C58 C61 1.493(3) .
C58 C57 1.385(3) .
C57 H57 0.9500 .
C41 H41 0.9500 .
C41 C42 1.384(3) .
C42 C44 1.502(3) .
C42 C43 1.379(3) .
C43 H43 0.9500 .
C46 C51 1.400(3) .
C46 C47 1.406(3) .
C46 B1 1.638(3) .
C51 H51 0.9500 .
C51 C50 1.391(3) .
C50 C49 1.385(3) .
C50 C52 1.489(3) .
C49 H49 0.9500 .
C49 C48 1.389(3) .
C48 C47 1.385(3) .
C48 C53 1.493(3) .
C47 H47 0.9500 .
C31 H31 0.9500 .
C63 C62 1.375(4) .
C63 C64 1.364(4) .
C63 F25 1.183(9) .
C62 H62 0.9500 .
C62 C64 1.379(4) 2_668
C64 C62 1.379(4) 2_668
C64 H64 0.9500 .
F5A C28A 1.29(3) .
F6A C28A 1.28(3) .
C28A F4A 1.36(6) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
Mo1 P1 C4 N2 64.69(15) .
Mo1 P1 C3 N1 -12.87(14) .
Mo1 P1 C17 C18 -171.54(12) .
Mo1 P1 C17 C20 67.10(16) .
Mo1 P1 C17 C19 -50.57(16) .
Mo1 P2 C5 N2 -77.18(14) .
Mo1 P2 C21 C24 174.51(12) .
Mo1 P2 C21 C22 -65.08(16) .
Mo1 P2 C21 C23 53.11(19) .
Mo1 P2 C2 N1 8.07(15) .
Mo1 C29 C28 C27 65.56(16) .
Mo1 C29 C25 C26 -64.33(15) .
Mo1 C28 C27 C26 65.61(15) .
Mo1 C27 C26 C25 62.53(15) .
Mo1 C26 C25 C29 62.16(15) .
F17 C45 C40 C39 -96.0(2) .
F17 C45 C40 C41 81.1(2) .
F4 C37 C32 C33 149.2(3) .
F4 C37 C32 C31 -33.5(3) .
F4 C37 C32 C28A -105(4) .
F5 C37 C32 C33 28.3(3) .
F5 C37 C32 C31 -154.4(2) .
F5 C37 C32 C28A 135(4) .
F6 C37 C32 C33 -91.6(3) .
F6 C37 C32 C31 85.7(3) .
F6 C37 C32 C28A 15(4) .
F18 C45 C40 C39 145.43(18) .
F18 C45 C40 C41 -37.4(2) .
F16 C45 C40 C39 25.2(3) .
F16 C45 C40 C41 -157.64(17) .
C6 C7 C8 C9 -1.4(4) .
C6 C65 C10 C9 -1.5(3) .
C7 C6 C65 N2 -175.27(19) .
C7 C6 C65 C10 2.4(3) .
C7 C8 C9 C10 2.3(3) .
C8 C9 C10 C65 -0.8(3) .
C16 C15 C14 C13 0.8(4) .
C15 C16 C11 C12 -0.1(3) .
C15 C16 C11 N1 -179.9(2) .
C15 C14 C13 C12 -0.7(4) .
C14 C13 C12 C11 0.1(3) .
C13 C12 C11 C16 0.3(3) .
C13 C12 C11 N1 -179.90(18) .
N2 C65 C10 C9 176.26(18) .
C11 C16 C15 C14 -0.4(4) .
C11 N1 C2 P2 -155.26(13) .
C11 N1 C3 P1 157.84(13) .
C29 C28 C27 Mo1 -64.90(15) .
C29 C28 C27 C26 0.7(2) .
C28 C29 C25 Mo1 64.31(15) .
C28 C29 C25 C26 0.0(2) .
C28 C27 C26 Mo1 -63.26(15) .
C28 C27 C26 C25 -0.7(2) .
C27 C26 C25 Mo1 -61.70(15) .
C27 C26 C25 C29 0.5(2) .
C25 C29 C28 Mo1 -65.99(15) .
C25 C29 C28 C27 -0.4(2) .
C4 P1 C3 N1 111.46(14) .
C4 P1 C17 C18 54.26(16) .
C4 P1 C17 C20 -67.10(16) .
C4 P1 C17 C19 175.23(14) .
C4 N2 C65 C6 8.0(3) .
C4 N2 C65 C10 -169.66(17) .
C4 N2 C5 P2 74.01(18) .
C65 C6 C7 C8 -1.0(3) .
C65 N2 C4 P1 154.63(14) .
C65 N2 C5 P2 -145.97(14) .
C5 P2 C21 C24 -57.32(17) .
C5 P2 C21 C22 63.09(16) .
C5 P2 C21 C23 -178.73(17) .
C5 P2 C2 N1 -112.38(14) .
C5 N2 C4 P1 -66.10(19) .
C5 N2 C65 C6 -130.8(2) .
C5 N2 C65 C10 51.5(2) .
C21 P2 C5 N2 147.72(14) .
C21 P2 C2 N1 142.11(13) .
C2 P2 C5 N2 43.45(16) .
C2 P2 C21 C24 47.56(17) .
C2 P2 C21 C22 167.97(15) .
C2 P2 C21 C23 -73.85(18) .
C2 N1 C11 C16 109.8(2) .
C2 N1 C11 C12 -69.9(2) .
C2 N1 C3 P1 -72.59(17) .
C3 P1 C4 N2 -55.01(15) .
C3 P1 C17 C18 -47.65(16) .
C3 P1 C17 C20 -169.01(14) .
C3 P1 C17 C19 73.32(15) .
C3 N1 C11 C16 -120.5(2) .
C3 N1 C11 C12 59.7(2) .
C3 N1 C2 P2 75.26(17) .
C17 P1 C4 N2 -158.08(14) .
C17 P1 C3 N1 -144.49(13) .
C45 C40 C39 C38 176.63(18) .
C45 C40 C41 C42 -176.94(18) .
C40 C39 C38 C43 0.3(3) .
C40 C39 C38 B1 -179.25(17) .
C40 C41 C42 C44 176.90(18) .
C40 C41 C42 C43 0.1(3) .
C39 C40 C41 C42 0.2(3) .
C39 C38 C43 C42 0.0(3) .
C39 C38 B1 C54 130.18(19) .
C39 C38 B1 C30 11.0(3) .
C39 C38 B1 C46 -110.4(2) .
C54 C55 C56 C60 178.04(17) .
C54 C55 C56 C57 0.6(3) .
C54 C59 C58 C61 -176.78(18) .
C54 C59 C58 C57 -0.8(3) .
C55 C54 C59 C58 0.0(3) .
C55 C54 B1 C38 131.98(18) .
C55 C54 B1 C30 -106.9(2) .
C55 C54 B1 C46 12.7(2) .
C55 C56 C60 F15 120.1(2) .
C55 C56 C60 F13 0.4(3) .
C55 C56 C60 F14 -120.8(2) .
C55 C56 C57 C58 -1.4(3) .
C60 C56 C57 C58 -178.90(18) .
C37 C32 C33 C34 176.3(2) .
C37 C32 C31 C30 -176.8(2) .
C37 C32 C28A F5A -63(3) .
C37 C32 C28A F6A 179(6) .
C37 C32 C28A F4A 65(3) .
C32 C33 C34 C36 -178.95(19) .
C32 C33 C34 C35 0.2(3) .
C33 C32 C31 C30 0.5(3) .
C33 C32 C28A F5A 22(2) .
C33 C32 C28A F6A -96(3) .
C33 C32 C28A F4A 149.7(16) .
C33 C34 C36 F7 -170.48(18) .
C33 C34 C36 F8 69.1(2) .
C33 C34 C36 F9 -49.2(3) .
C33 C34 C35 C30 1.3(3) .
C34 C35 C30 C31 -1.7(3) .
C34 C35 C30 B1 -179.80(17) .
C36 C34 C35 C30 -179.65(18) .
C35 C34 C36 F7 10.4(3) .
C35 C34 C36 F8 -110.0(2) .
C35 C34 C36 F9 131.7(2) .
C35 C30 C31 C32 0.9(3) .
C35 C30 B1 C38 -70.2(2) .
C35 C30 B1 C54 172.95(16) .
C35 C30 B1 C46 52.2(2) .
C59 C54 C55 C56 0.1(3) .
C59 C54 B1 C38 -46.5(2) .
C59 C54 B1 C30 74.7(2) .
C59 C54 B1 C46 -165.76(16) .
C59 C58 C61 F10 85.7(2) .
C59 C58 C61 F11 -155.09(19) .
C59 C58 C61 F12 -34.5(3) .
C59 C58 C57 C56 1.4(3) .
C61 C58 C57 C56 177.45(18) .
C57 C56 C60 F15 -62.3(2) .
C57 C56 C60 F13 177.91(17) .
C57 C56 C60 F14 56.7(2) .
C57 C58 C61 F10 -90.3(2) .
C57 C58 C61 F11 28.9(3) .
C57 C58 C61 F12 149.48(19) .
C41 C40 C39 C38 -0.4(3) .
C41 C42 C44 F21 40.9(3) .
C41 C42 C44 F19 -76.9(2) .
C41 C42 C44 F20 162.57(19) .
C41 C42 C43 C38 -0.2(3) .
C44 C42 C43 C38 -176.97(18) .
C43 C38 B1 C54 -49.4(2) .
C43 C38 B1 C30 -168.51(16) .
C43 C38 B1 C46 70.1(2) .
C43 C42 C44 F21 -142.31(19) .
C43 C42 C44 F19 99.9(2) .
C43 C42 C44 F20 -20.6(3) .
C46 C51 C50 C49 0.1(3) .
C46 C51 C50 C52 -178.88(18) .
C51 C46 C47 C48 -1.9(3) .
C51 C46 B1 C38 -9.1(2) .
C51 C46 B1 C54 107.3(2) .
C51 C46 B1 C30 -132.69(18) .
C51 C50 C49 C48 -1.6(3) .
C51 C50 C52 F1 98.3(2) .
C51 C50 C52 F2 -21.2(3) .
C51 C50 C52 F3 -142.87(19) .
C50 C49 C48 C47 1.4(3) .
C50 C49 C48 C53 178.63(18) .
C49 C50 C52 F1 -80.6(2) .
C49 C50 C52 F2 159.82(19) .
C49 C50 C52 F3 38.2(3) .
C49 C48 C47 C46 0.5(3) .
C49 C48 C53 F23 -83.7(2) .
C49 C48 C53 F24 34.4(3) .
C49 C48 C53 F22 157.98(19) .
C47 C46 C51 C50 1.7(3) .
C47 C46 B1 C38 173.74(16) .
C47 C46 B1 C54 -69.9(2) .
C47 C46 B1 C30 50.1(2) .
C47 C48 C53 F23 93.5(2) .
C47 C48 C53 F24 -148.4(2) .
C47 C48 C53 F22 -24.7(3) .
C53 C48 C47 C46 -176.74(18) .
C52 C50 C49 C48 177.34(18) .
C31 C32 C33 C34 -1.0(3) .
C31 C32 C28A F5A 179.7(16) .
C31 C32 C28A F6A 62(3) .
C31 C32 C28A F4A -52(2) .
C31 C30 B1 C38 111.9(2) .
C31 C30 B1 C54 -5.0(2) .
C31 C30 B1 C46 -125.71(19) .
C62 C63 C64 C62 -0.6(4) 2_668
C64 C63 C62 C64 0.6(4) 2_668
B1 C38 C43 C42 179.61(17) .
B1 C54 C55 C56 -178.42(17) .
B1 C54 C59 C58 178.61(17) .
B1 C30 C31 C32 178.87(18) .
B1 C46 C51 C50 -175.64(17) .
B1 C46 C47 C48 175.49(17) .
C28A C32 C33 C34 155.4(11) .
C28A C32 C31 C30 -158.1(11) .
F25 C63 C62 C64 -178.1(5) 2_668
F25 C63 C64 C62 177.9(5) 2_668
