#------------------------------------------------------------------------------
#$Date: 2023-09-16 01:55:57 +0300 (Sat, 16 Sep 2023) $
#$Revision: 286363 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/39/7713966.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_7713966
loop_
_publ_author_name
'Eizawa, Aya'
'Arashiba, Kazuya'
'Tanaka, Hiromasa'
'Konomi, Asuka'
'Yoshizawa, Kazunari'
'Nishibayashi, Yoshiaki'
_publ_section_title
;
 Design, synthesis and reactivity of dimolybdenum complex bearing
 quaterphenylene-bridged pyridine-based PNP-type pincer ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02887A
_journal_year                    2023
_chemical_formula_moiety         'C82 H112 Cl6 Mo2 N2 P4'
_chemical_formula_sum            'C82 H112 Cl6 Mo2 N2 P4'
_chemical_formula_weight         1654.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-07-06 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.0920(16)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.0001(3)
_cell_length_b                   19.0388(3)
_cell_length_c                   30.0601(5)
_cell_measurement_reflns_used    19153
_cell_measurement_temperature    93
_cell_measurement_theta_max      31.04
_cell_measurement_theta_min      2.20
_cell_volume                     9476.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.779
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.779
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            40947
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.779
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.995
_diffrn_reflns_theta_min         1.954
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3456.00
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     433
_refine_ls_number_reflns         11772
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0713P)²+3.5220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1139
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9475
_reflns_number_total             11772
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d3dt02887a3.cif
_cod_data_source_block           xcalibur
_cod_database_code               7713966
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.17394(2) 0.03888(2) 0.19429(2) 0.02060(6) Uani 1 1 d . . . . .
Cl1 Cl 0.11856(4) 0.15195(3) 0.16577(2) 0.03489(14) Uani 1 1 d . . . . .
Cl2 Cl 0.05210(3) -0.02159(4) 0.15802(2) 0.03965(15) Uani 1 1 d . . . . .
Cl3 Cl 0.23428(4) -0.07076(3) 0.22616(2) 0.03242(13) Uani 1 1 d . . . . .
P1 P 0.25263(3) 0.03428(3) 0.12945(2) 0.02282(12) Uani 1 1 d . . . . .
P2 P 0.15319(4) 0.07569(3) 0.27492(2) 0.02607(13) Uani 1 1 d . . . . .
N1 N 0.28746(10) 0.09189(9) 0.22485(6) 0.0195(3) Uani 1 1 d . . . . .
C1 C 0.26342(18) 0.11661(13) 0.09549(8) 0.0390(6) Uani 1 1 d . . . . .
C2 C 0.1816(2) 0.13726(15) 0.06538(9) 0.0534(8) Uani 1 1 d . . . . .
H2A H 0.161163 0.098856 0.044197 0.064 Uiso 1 1 calc R U . . .
H2B H 0.143290 0.146517 0.084640 0.064 Uiso 1 1 calc R U . . .
H2C H 0.187804 0.179654 0.048005 0.064 Uiso 1 1 calc R U . . .
C3 C 0.3254(2) 0.10664(16) 0.06559(10) 0.0591(10) Uani 1 1 d . . . . .
H3A H 0.377802 0.093417 0.084986 0.071 Uiso 1 1 calc R U . . .
H3B H 0.306792 0.069509 0.043102 0.071 Uiso 1 1 calc R U . . .
H3C H 0.331095 0.150675 0.049724 0.071 Uiso 1 1 calc R U . . .
C4 C 0.2953(2) 0.17714(13) 0.12874(9) 0.0431(7) Uani 1 1 d . . . . .
H4A H 0.347726 0.164038 0.148078 0.052 Uiso 1 1 calc R U . . .
H4B H 0.301436 0.219498 0.111321 0.052 Uiso 1 1 calc R U . . .
H4C H 0.256921 0.186360 0.147957 0.052 Uiso 1 1 calc R U . . .
C5 C 0.24985(15) -0.04626(12) 0.09225(8) 0.0286(5) Uani 1 1 d . . . . .
C6 C 0.1853(2) -0.03651(14) 0.04742(9) 0.0469(7) Uani 1 1 d . . . . .
H6A H 0.200723 0.002667 0.030044 0.056 Uiso 1 1 calc R U . . .
H6B H 0.181186 -0.079612 0.029216 0.056 Uiso 1 1 calc R U . . .
H6C H 0.132972 -0.026416 0.054564 0.056 Uiso 1 1 calc R U . . .
C7 C 0.33217(17) -0.06547(15) 0.08286(10) 0.0411(6) Uani 1 1 d . . . . .
H7A H 0.351347 -0.026778 0.066590 0.049 Uiso 1 1 calc R U . . .
H7B H 0.370966 -0.073839 0.111871 0.049 Uiso 1 1 calc R U . . .
H7C H 0.326796 -0.108071 0.064115 0.049 Uiso 1 1 calc R U . . .
C8 C 0.22237(15) -0.10756(11) 0.11748(8) 0.0292(5) Uani 1 1 d . . . . .
H8A H 0.169731 -0.096656 0.123936 0.035 Uiso 1 1 calc R U . . .
H8B H 0.217763 -0.149872 0.098493 0.035 Uiso 1 1 calc R U . . .
H8C H 0.261932 -0.115639 0.146250 0.035 Uiso 1 1 calc R U . . .
C9 C 0.34967(13) 0.02599(12) 0.17112(7) 0.0259(4) Uani 1 1 d . . . . .
H9A H 0.355659 -0.022650 0.183062 0.031 Uiso 1 1 calc R U . . .
H9B H 0.394283 0.035159 0.155696 0.031 Uiso 1 1 calc R U . . .
C10 C 0.35576(13) 0.07650(11) 0.21036(7) 0.0231(4) Uani 1 1 d . . . . .
C11 C 0.42953(13) 0.10592(12) 0.23052(7) 0.0259(4) Uani 1 1 d . . . . .
H11 H 0.476311 0.093744 0.219925 0.031 Uiso 1 1 calc R U . . .
C12 C 0.43535(13) 0.15341(12) 0.26635(7) 0.0252(4) Uani 1 1 d . . . . .
C13 C 0.36435(12) 0.17141(11) 0.27965(7) 0.0226(4) Uani 1 1 d . . . . .
H13 H 0.365695 0.205558 0.302850 0.027 Uiso 1 1 calc R U . . .
C14 C 0.29175(12) 0.13942(11) 0.25899(7) 0.0208(4) Uani 1 1 d . . . . .
C15 C 0.21569(12) 0.15568(11) 0.27509(7) 0.0218(4) Uani 1 1 d . . . . .
H15A H 0.183902 0.191566 0.254849 0.026 Uiso 1 1 calc R U . . .
H15B H 0.230349 0.175246 0.306390 0.026 Uiso 1 1 calc R U . . .
C16 C 0.05127(15) 0.10928(14) 0.28186(10) 0.0394(6) Uani 1 1 d . . . . .
C17 C -0.00187(15) 0.12533(18) 0.23423(11) 0.0533(9) Uani 1 1 d . . . . .
H17A H 0.024136 0.161548 0.219359 0.064 Uiso 1 1 calc R U . . .
H17B H -0.008741 0.082509 0.215666 0.064 Uiso 1 1 calc R U . . .
H17C H -0.054827 0.142156 0.237378 0.064 Uiso 1 1 calc R U . . .
C18 C 0.05910(16) 0.17729(14) 0.31035(10) 0.0395(6) Uani 1 1 d . . . . .
H18A H 0.087229 0.213024 0.296334 0.047 Uiso 1 1 calc R U . . .
H18B H 0.005179 0.194425 0.311373 0.047 Uiso 1 1 calc R U . . .
H18C H 0.089873 0.167659 0.341468 0.047 Uiso 1 1 calc R U . . .
C19 C 0.0074(2) 0.05254(17) 0.30318(15) 0.0653(11) Uani 1 1 d . . . . .
H19A H 0.039351 0.040748 0.333679 0.078 Uiso 1 1 calc R U . . .
H19B H -0.045655 0.070132 0.305602 0.078 Uiso 1 1 calc R U . . .
H19C H 0.000431 0.010484 0.283890 0.078 Uiso 1 1 calc R U . . .
C20 C 0.20676(19) 0.02938(13) 0.32915(9) 0.0402(6) Uani 1 1 d . . . . .
C21 C 0.1721(3) -0.04532(15) 0.33089(12) 0.0588(10) Uani 1 1 d . . . . .
H21A H 0.114556 -0.042236 0.330924 0.071 Uiso 1 1 calc R U . . .
H21B H 0.178761 -0.072004 0.304105 0.071 Uiso 1 1 calc R U . . .
H21C H 0.200939 -0.069118 0.358731 0.071 Uiso 1 1 calc R U . . .
C22 C 0.29671(19) 0.02180(15) 0.32916(9) 0.0423(6) Uani 1 1 d . . . . .
H22A H 0.302334 -0.003708 0.301729 0.051 Uiso 1 1 calc R U . . .
H22B H 0.321025 0.068503 0.329354 0.051 Uiso 1 1 calc R U . . .
H22C H 0.324165 -0.004230 0.356387 0.051 Uiso 1 1 calc R U . . .
C23 C 0.2019(2) 0.06982(17) 0.37301(10) 0.0538(8) Uani 1 1 d . . . . .
H23A H 0.145228 0.075748 0.374274 0.065 Uiso 1 1 calc R U . . .
H23B H 0.230342 0.043310 0.399807 0.065 Uiso 1 1 calc R U . . .
H23C H 0.227202 0.116042 0.372774 0.065 Uiso 1 1 calc R U . . .
C24 C 0.51427(12) 0.18313(12) 0.28986(7) 0.0249(4) Uani 1 1 d . . . . .
C25 C 0.57537(14) 0.19512(14) 0.26611(8) 0.0316(5) Uani 1 1 d . . . . .
H25 H 0.566401 0.184515 0.234480 0.038 Uiso 1 1 calc R U . . .
C26 C 0.64883(14) 0.22258(14) 0.28925(8) 0.0324(5) Uani 1 1 d . . . . .
H26 H 0.689966 0.231394 0.273210 0.039 Uiso 1 1 calc R U . . .
C27 C 0.66290(13) 0.23731(12) 0.33559(8) 0.0275(5) Uani 1 1 d . . . . .
H27 H 0.713644 0.255977 0.350901 0.033 Uiso 1 1 calc R U . . .
C28 C 0.60330(12) 0.22504(11) 0.36011(7) 0.0234(4) Uani 1 1 d . . . . .
C29 C 0.52913(12) 0.19830(11) 0.33640(7) 0.0232(4) Uani 1 1 d . . . . .
H29 H 0.487749 0.190231 0.352380 0.028 Uiso 1 1 calc R U . . .
C30 C 0.61725(12) 0.23934(11) 0.40968(7) 0.0232(4) Uani 1 1 d . . . . .
C31 C 0.69414(13) 0.23212(11) 0.43841(7) 0.0239(4) Uani 1 1 d . . . . .
H31 H 0.737799 0.217010 0.425871 0.029 Uiso 1 1 calc R U . . .
C32 C 0.70816(13) 0.24674(11) 0.48537(7) 0.0243(4) Uani 1 1 d . . . . .
C33 C 0.64263(14) 0.26603(13) 0.50332(8) 0.0289(5) Uani 1 1 d . . . . .
H33 H 0.650215 0.273906 0.535217 0.035 Uiso 1 1 calc R U . . .
C34 C 0.56609(14) 0.27388(14) 0.47496(8) 0.0331(5) Uani 1 1 d . . . . .
H34 H 0.522137 0.287747 0.487648 0.040 Uiso 1 1 calc R U . . .
C35 C 0.55344(13) 0.26174(13) 0.42870(8) 0.0296(5) Uani 1 1 d . . . . .
H35 H 0.501270 0.268572 0.409604 0.035 Uiso 1 1 calc R U . . .
C36 C 0.4196(2) -0.14519(17) 0.39387(12) 0.0540(8) Uani 1 1 d . . . . .
H36 H 0.407251 -0.097337 0.398127 0.065 Uiso 1 1 calc R U . . .
C37 C 0.4864(2) -0.17548(19) 0.42237(12) 0.0575(8) Uani 1 1 d . . . . .
H37 H 0.519768 -0.148580 0.445915 0.069 Uiso 1 1 calc R U . . .
C38 C 0.5042(2) -0.24467(19) 0.41633(12) 0.0582(9) Uani 1 1 d . . . . .
H38 H 0.550341 -0.265557 0.435575 0.070 Uiso 1 1 calc R U . . .
C39 C 0.4556(2) -0.28394(16) 0.38254(13) 0.0525(8) Uani 1 1 d . . . . .
H39 H 0.467709 -0.332010 0.378902 0.063 Uiso 1 1 calc R U . . .
C40 C 0.38843(19) -0.25337(17) 0.35361(12) 0.0515(8) Uani 1 1 d . . . . .
H40 H 0.355059 -0.280198 0.330044 0.062 Uiso 1 1 calc R U . . .
C41 C 0.37098(18) -0.18294(17) 0.35974(13) 0.0532(8) Uani 1 1 d . . . . .
H41 H 0.325574 -0.161321 0.340296 0.064 Uiso 1 1 calc R U . . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(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
N1 Mo1 Cl2 177.33(5) . . ?
N1 Mo1 Cl3 88.70(5) . . ?
Cl2 Mo1 Cl3 90.62(2) . . ?
N1 Mo1 Cl1 88.50(5) . . ?
Cl2 Mo1 Cl1 92.24(2) . . ?
Cl3 Mo1 Cl1 176.86(2) . . ?
N1 Mo1 P1 77.05(4) . . ?
Cl2 Mo1 P1 100.39(2) . . ?
Cl3 Mo1 P1 91.361(19) . . ?
Cl1 Mo1 P1 89.39(2) . . ?
N1 Mo1 P2 77.24(5) . . ?
Cl2 Mo1 P2 105.35(2) . . ?
Cl3 Mo1 P2 89.905(19) . . ?
Cl1 Mo1 P2 88.09(2) . . ?
P1 Mo1 P2 154.220(19) . . ?
C9 P1 C5 103.39(10) . . ?
C9 P1 C1 104.82(12) . . ?
C5 P1 C1 110.08(11) . . ?
C9 P1 Mo1 91.52(7) . . ?
C5 P1 Mo1 121.43(8) . . ?
C1 P1 Mo1 120.16(9) . . ?
C15 P2 C20 102.48(12) . . ?
C15 P2 C16 105.01(10) . . ?
C20 P2 C16 109.52(13) . . ?
C15 P2 Mo1 91.44(7) . . ?
C20 P2 Mo1 122.12(8) . . ?
C16 P2 Mo1 120.52(9) . . ?
C14 N1 C10 118.80(17) . . ?
C14 N1 Mo1 121.08(13) . . ?
C10 N1 Mo1 120.12(13) . . ?
C2 C1 C4 109.3(2) . . ?
C2 C1 C3 109.7(2) . . ?
C4 C1 C3 106.5(2) . . ?
C2 C1 P1 110.13(19) . . ?
C4 C1 P1 109.31(16) . . ?
C3 C1 P1 111.9(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C8 C5 C7 107.7(2) . . ?
C8 C5 C6 106.8(2) . . ?
C7 C5 C6 111.5(2) . . ?
C8 C5 P1 107.25(15) . . ?
C7 C5 P1 113.61(16) . . ?
C6 C5 P1 109.63(17) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 111.74(15) . . ?
C10 C9 H9A 109.3 . . ?
P1 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
P1 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
N1 C10 C11 121.84(19) . . ?
N1 C10 C9 118.39(18) . . ?
C11 C10 C9 119.77(19) . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 117.77(19) . . ?
C11 C12 C24 121.03(19) . . ?
C13 C12 C24 121.19(19) . . ?
C14 C13 C12 120.11(19) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
N1 C14 C13 121.32(19) . . ?
N1 C14 C15 118.37(18) . . ?
C13 C14 C15 120.29(18) . . ?
C14 C15 P2 111.20(14) . . ?
C14 C15 H15A 109.4 . . ?
P2 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
P2 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C19 C16 C17 106.8(3) . . ?
C19 C16 C18 110.4(2) . . ?
C17 C16 C18 108.0(2) . . ?
C19 C16 P2 110.5(2) . . ?
C17 C16 P2 108.76(17) . . ?
C18 C16 P2 112.16(17) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C23 107.0(3) . . ?
C22 C20 C21 107.5(2) . . ?
C23 C20 C21 109.6(2) . . ?
C22 C20 P2 109.16(17) . . ?
C23 C20 P2 113.22(19) . . ?
C21 C20 P2 110.2(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 119.28(19) . . ?
C29 C24 C12 119.81(19) . . ?
C25 C24 C12 120.90(19) . . ?
C26 C25 C24 119.4(2) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 120.7(2) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C28 120.9(2) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C29 C28 C27 117.98(19) . . ?
C29 C28 C30 120.09(19) . . ?
C27 C28 C30 121.93(19) . . ?
C24 C29 C28 121.7(2) . . ?
C24 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C31 C30 C35 118.58(19) . . ?
C31 C30 C28 121.14(19) . . ?
C35 C30 C28 120.27(18) . . ?
C30 C31 C32 121.5(2) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C33 C32 C31 118.23(19) . . ?
C33 C32 C32 120.7(2) . 2_656 ?
C31 C32 C32 120.9(2) . 2_656 ?
C32 C33 C34 120.6(2) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 120.7(2) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C30 120.3(2) . . ?
C34 C35 H35 119.9 . . ?
C30 C35 H35 119.9 . . ?
C41 C36 C37 121.2(3) . . ?
C41 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C38 C37 C36 119.5(4) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C39 120.4(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C40 120.2(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 119.1(3) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C36 C41 C40 119.6(3) . . ?
C36 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
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 N1 2.1871(17) . ?
Mo1 Cl2 2.4045(6) . ?
Mo1 Cl3 2.4253(6) . ?
Mo1 Cl1 2.4270(6) . ?
Mo1 P1 2.6034(6) . ?
Mo1 P2 2.6223(6) . ?
P1 C9 1.838(2) . ?
P1 C5 1.892(2) . ?
P1 C1 1.902(2) . ?
P2 C15 1.856(2) . ?
P2 C20 1.895(3) . ?
P2 C16 1.902(2) . ?
N1 C14 1.358(3) . ?
N1 C10 1.361(3) . ?
C1 C2 1.530(4) . ?
C1 C4 1.541(3) . ?
C1 C3 1.544(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C8 1.522(3) . ?
C5 C7 1.533(4) . ?
C5 C6 1.544(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.507(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.382(3) . ?
C11 C12 1.392(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(3) . ?
C12 C24 1.480(3) . ?
C13 C14 1.390(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.512(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C19 1.533(4) . ?
C16 C17 1.541(5) . ?
C16 C18 1.541(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.536(4) . ?
C20 C23 1.545(4) . ?
C20 C21 1.545(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.394(3) . ?
C24 C25 1.406(3) . ?
C25 C26 1.387(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.401(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.396(3) . ?
C28 C30 1.480(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.401(3) . ?
C30 C35 1.402(3) . ?
C31 C32 1.405(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(3) . ?
C32 C32 1.494(4) 2_656 ?
C33 C34 1.393(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.367(5) . ?
C36 C37 1.385(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.373(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.376(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.396(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.395(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 P1 C5 C8 81.04(18) . . . . ?
C1 P1 C5 C8 -167.43(17) . . . . ?
Mo1 P1 C5 C8 -19.19(19) . . . . ?
C9 P1 C5 C7 -37.9(2) . . . . ?
C1 P1 C5 C7 73.6(2) . . . . ?
Mo1 P1 C5 C7 -138.13(16) . . . . ?
C9 P1 C5 C6 -163.35(19) . . . . ?
C1 P1 C5 C6 -51.8(2) . . . . ?
Mo1 P1 C5 C6 96.42(19) . . . . ?
C5 P1 C9 C10 -167.43(16) . . . . ?
C1 P1 C9 C10 77.23(18) . . . . ?
Mo1 P1 C9 C10 -44.57(16) . . . . ?
C14 N1 C10 C11 2.4(3) . . . . ?
Mo1 N1 C10 C11 -176.34(17) . . . . ?
C14 N1 C10 C9 -177.46(19) . . . . ?
Mo1 N1 C10 C9 3.8(3) . . . . ?
P1 C9 C10 N1 34.3(3) . . . . ?
P1 C9 C10 C11 -145.60(18) . . . . ?
N1 C10 C11 C12 -0.8(3) . . . . ?
C9 C10 C11 C12 179.1(2) . . . . ?
C10 C11 C12 C13 -2.1(3) . . . . ?
C10 C11 C12 C24 177.2(2) . . . . ?
C11 C12 C13 C14 3.4(3) . . . . ?
C24 C12 C13 C14 -175.9(2) . . . . ?
C10 N1 C14 C13 -1.1(3) . . . . ?
Mo1 N1 C14 C13 177.67(15) . . . . ?
C10 N1 C14 C15 -179.50(18) . . . . ?
Mo1 N1 C14 C15 -0.8(2) . . . . ?
C12 C13 C14 N1 -1.9(3) . . . . ?
C12 C13 C14 C15 176.54(19) . . . . ?
N1 C14 C15 P2 37.2(2) . . . . ?
C13 C14 C15 P2 -141.26(18) . . . . ?
C20 P2 C15 C14 78.78(16) . . . . ?
C16 P2 C15 C14 -166.79(16) . . . . ?
Mo1 P2 C15 C14 -44.60(14) . . . . ?
C15 P2 C20 C22 -52.37(19) . . . . ?
C16 P2 C20 C22 -163.46(17) . . . . ?
Mo1 P2 C20 C22 47.4(2) . . . . ?
C15 P2 C20 C23 66.7(2) . . . . ?
C16 P2 C20 C23 -44.4(3) . . . . ?
Mo1 P2 C20 C23 166.41(19) . . . . ?
C15 P2 C20 C21 -170.21(19) . . . . ?
C16 P2 C20 C21 78.7(2) . . . . ?
Mo1 P2 C20 C21 -70.5(2) . . . . ?
C11 C12 C24 C29 -146.4(2) . . . . ?
C13 C12 C24 C29 32.9(3) . . . . ?
C11 C12 C24 C25 32.4(3) . . . . ?
C13 C12 C24 C25 -148.3(2) . . . . ?
C29 C24 C25 C26 -0.8(4) . . . . ?
C12 C24 C25 C26 -179.6(2) . . . . ?
C24 C25 C26 C27 0.9(4) . . . . ?
C25 C26 C27 C28 -0.2(4) . . . . ?
C26 C27 C28 C29 -0.7(3) . . . . ?
C26 C27 C28 C30 179.1(2) . . . . ?
C25 C24 C29 C28 -0.1(3) . . . . ?
C12 C24 C29 C28 178.7(2) . . . . ?
C27 C28 C29 C24 0.8(3) . . . . ?
C30 C28 C29 C24 -179.0(2) . . . . ?
C29 C28 C30 C31 148.0(2) . . . . ?
C27 C28 C30 C31 -31.7(3) . . . . ?
C29 C28 C30 C35 -33.1(3) . . . . ?
C27 C28 C30 C35 147.1(2) . . . . ?
C35 C30 C31 C32 0.0(3) . . . . ?
C28 C30 C31 C32 178.9(2) . . . . ?
C30 C31 C32 C33 2.6(3) . . . . ?
C30 C31 C32 C32 -173.00(15) . . . 2_656 ?
C31 C32 C33 C34 -3.1(3) . . . . ?
C32 C32 C33 C34 172.52(19) 2_656 . . . ?
C32 C33 C34 C35 0.9(4) . . . . ?
C33 C34 C35 C30 1.8(4) . . . . ?
C31 C30 C35 C34 -2.2(3) . . . . ?
C28 C30 C35 C34 178.9(2) . . . . ?
C41 C36 C37 C38 -0.1(5) . . . . ?
C36 C37 C38 C39 -0.7(5) . . . . ?
C37 C38 C39 C40 1.1(4) . . . . ?
C38 C39 C40 C41 -0.7(4) . . . . ?
C37 C36 C41 C40 0.5(5) . . . . ?
C39 C40 C41 C36 -0.1(4) . . . . ?
