#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:42:48 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272681 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/91/7709155.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_7709155
loop_
_publ_author_name
'Itabashi, Takayuki'
'Arashiba, Kazuya'
'Kuriyama, Shogo'
'Nishibayashi, Yoshiaki'
_publ_section_title
;
 Reactivity of molybdenum-nitride complex bearing pyridine-based PNP-type
 pincer ligand toward carbon-centered electrophiles.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1946
_journal_page_last               1954
_journal_paper_doi               10.1039/d1dt03952k
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C37 H55 Cl I Mo N2 O P2'
_chemical_formula_sum            'C37 H55 Cl I Mo N2 O P2'
_chemical_formula_weight         864.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-11-19 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.053(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.3993(3)
_cell_length_b                   24.5388(4)
_cell_length_c                   15.2165(3)
_cell_measurement_reflns_used    16644
_cell_measurement_temperature    93
_cell_measurement_theta_max      29.15
_cell_measurement_theta_min      2.58
_cell_volume                     4090.46(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_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    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.798
_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  0.0853
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.798
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33248
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.481
_diffrn_reflns_theta_min         2.157
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.698
_exptl_absorpt_correction_T_min  0.200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1764.00
_exptl_crystal_size_max          0.823
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_min          0.288
_refine_diff_density_max         1.95
_refine_diff_density_min         -1.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     418
_refine_ls_number_reflns         10849
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0889P)²+0.6266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1739
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8459
_reflns_number_total             10849
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1dt03952k2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7709149--7709156.cif.'
_cod_database_code               7709155
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.24243(3) 0.15117(2) 0.17000(2) 0.04627(11) Uani 1 1 d . . . . .
Mo1 Mo 0.38417(3) 0.15872(2) 0.35572(2) 0.03228(10) Uani 1 1 d . . . . .
Cl1 Cl 0.22884(9) 0.22550(3) 0.37275(7) 0.0400(2) Uani 1 1 d . . . . .
P1 P 0.26661(9) 0.08487(3) 0.41487(6) 0.0333(2) Uani 1 1 d . . . . .
P2 P 0.52322(9) 0.24213(4) 0.37213(7) 0.0366(2) Uani 1 1 d . . . . .
O1 O 0.6531(3) 0.05487(13) 0.3613(2) 0.0569(8) Uani 1 1 d . . . . .
N1 N 0.4556(3) 0.16694(11) 0.5037(2) 0.0338(6) Uani 1 1 d . . . . .
N2 N 0.4927(3) 0.11265(12) 0.3348(2) 0.0383(7) Uani 1 1 d . . . . .
C1 C 0.4008(4) 0.07020(14) 0.5135(2) 0.0384(8) Uani 1 1 d . . . . .
H1A H 0.375213 0.047443 0.558645 0.046 Uiso 1 1 calc R U . . .
H1B H 0.462451 0.049604 0.492197 0.046 Uiso 1 1 calc R U . . .
C2 C 0.4559(3) 0.12240(14) 0.5579(2) 0.0346(7) Uani 1 1 d . . . . .
C3 C 0.5007(4) 0.12556(16) 0.6524(3) 0.0401(8) Uani 1 1 d . . . . .
H3 H 0.503888 0.093942 0.689039 0.048 Uiso 1 1 calc R U . . .
C4 C 0.5407(4) 0.17552(16) 0.6929(3) 0.0441(9) Uani 1 1 d . . . . .
H4 H 0.569671 0.178681 0.757480 0.053 Uiso 1 1 calc R U . . .
C5 C 0.5378(4) 0.22041(15) 0.6377(3) 0.0405(8) Uani 1 1 d . . . . .
H5 H 0.562611 0.255043 0.664314 0.049 Uiso 1 1 calc R U . . .
C6 C 0.4986(3) 0.21490(14) 0.5436(3) 0.0357(7) Uani 1 1 d . . . . .
C7 C 0.5018(4) 0.26335(15) 0.4830(3) 0.0398(8) Uani 1 1 d . . . . .
H7A H 0.569338 0.287884 0.514342 0.048 Uiso 1 1 calc R U . . .
H7B H 0.424390 0.283911 0.472249 0.048 Uiso 1 1 calc R U . . .
C8 C 0.2312(4) 0.01608(15) 0.3556(3) 0.0406(8) Uani 1 1 d . . . . .
C9 C 0.3225(4) 0.00809(15) 0.2990(3) 0.0450(9) Uani 1 1 d . . . . .
H9A H 0.405924 0.011378 0.338922 0.054 Uiso 1 1 calc R U . . .
H9B H 0.308624 0.035940 0.251052 0.054 Uiso 1 1 calc R U . . .
H9C H 0.311221 -0.028162 0.270860 0.054 Uiso 1 1 calc R U . . .
C10 C 0.2437(4) -0.03285(15) 0.4196(3) 0.0444(9) Uani 1 1 d . . . . .
H10A H 0.327600 -0.034902 0.458998 0.053 Uiso 1 1 calc R U . . .
H10B H 0.224113 -0.066318 0.383307 0.053 Uiso 1 1 calc R U . . .
H10C H 0.187276 -0.028734 0.457432 0.053 Uiso 1 1 calc R U . . .
C11 C 0.1033(4) 0.01795(16) 0.2881(3) 0.0496(10) Uani 1 1 d . . . . .
H11A H 0.091491 -0.014100 0.248184 0.060 Uiso 1 1 calc R U . . .
H11B H 0.095065 0.051085 0.250911 0.060 Uiso 1 1 calc R U . . .
H11C H 0.041792 0.018080 0.322076 0.060 Uiso 1 1 calc R U . . .
C12 C 0.1424(4) 0.10336(16) 0.4698(3) 0.0412(8) Uani 1 1 d . . . . .
C13 C 0.1010(5) 0.05410(18) 0.5159(3) 0.0535(11) Uani 1 1 d . . . . .
H13A H 0.057388 0.028326 0.469005 0.064 Uiso 1 1 calc R U . . .
H13B H 0.046703 0.066411 0.551819 0.064 Uiso 1 1 calc R U . . .
H13C H 0.172560 0.036120 0.556330 0.064 Uiso 1 1 calc R U . . .
C14 C 0.0314(4) 0.12668(18) 0.3969(3) 0.0475(9) Uani 1 1 d . . . . .
H14A H 0.058002 0.156740 0.364607 0.057 Uiso 1 1 calc R U . . .
H14B H -0.028964 0.140104 0.426725 0.057 Uiso 1 1 calc R U . . .
H14C H -0.005334 0.097981 0.353153 0.057 Uiso 1 1 calc R U . . .
C15 C 0.1888(4) 0.14653(15) 0.5455(3) 0.0427(9) Uani 1 1 d . . . . .
H15A H 0.119845 0.160727 0.565197 0.051 Uiso 1 1 calc R U . . .
H15B H 0.227930 0.176453 0.521537 0.051 Uiso 1 1 calc R U . . .
H15C H 0.248148 0.129760 0.597690 0.051 Uiso 1 1 calc R U . . .
C16 C 0.6931(4) 0.22761(15) 0.4026(3) 0.0400(8) Uani 1 1 d . . . . .
C17 C 0.7259(4) 0.1847(2) 0.4792(4) 0.0614(13) Uani 1 1 d . . . . .
H17A H 0.811005 0.173405 0.489148 0.074 Uiso 1 1 calc R U . . .
H17B H 0.672278 0.152980 0.461538 0.074 Uiso 1 1 calc R U . . .
H17C H 0.715211 0.200370 0.535740 0.074 Uiso 1 1 calc R U . . .
C18 C 0.7265(4) 0.20589(19) 0.3192(3) 0.0525(11) Uani 1 1 d . . . . .
H18A H 0.678279 0.173167 0.296651 0.063 Uiso 1 1 calc R U . . .
H18B H 0.813584 0.196751 0.335897 0.063 Uiso 1 1 calc R U . . .
H18C H 0.709264 0.233748 0.271150 0.063 Uiso 1 1 calc R U . . .
C19 C 0.7719(4) 0.27797(19) 0.4370(3) 0.0537(11) Uani 1 1 d . . . . .
H19A H 0.759469 0.304811 0.387603 0.064 Uiso 1 1 calc R U . . .
H19B H 0.858074 0.267336 0.456704 0.064 Uiso 1 1 calc R U . . .
H19C H 0.748504 0.293958 0.488735 0.064 Uiso 1 1 calc R U . . .
C20 C 0.4877(4) 0.30602(18) 0.2996(3) 0.0546(11) Uani 1 1 d . . . . .
C21 C 0.5337(9) 0.3011(4) 0.2205(6) 0.150(5) Uani 1 1 d . . . . .
H21A H 0.513095 0.334075 0.182978 0.179 Uiso 1 1 calc R U . . .
H21B H 0.496563 0.269347 0.184396 0.179 Uiso 1 1 calc R U . . .
H21C H 0.622541 0.296650 0.240437 0.179 Uiso 1 1 calc R U . . .
C22 C 0.5356(7) 0.3599(2) 0.3607(5) 0.0857(19) Uani 1 1 d . . . . .
H22A H 0.505526 0.392575 0.324351 0.103 Uiso 1 1 calc R U . . .
H22B H 0.625052 0.360238 0.379721 0.103 Uiso 1 1 calc R U . . .
H22C H 0.505163 0.359553 0.414968 0.103 Uiso 1 1 calc R U . . .
C23 C 0.3550(5) 0.3164(2) 0.2721(4) 0.0607(13) Uani 1 1 d . . . . .
H23A H 0.312206 0.284520 0.239703 0.073 Uiso 1 1 calc R U . . .
H23B H 0.337283 0.348238 0.231615 0.073 Uiso 1 1 calc R U . . .
H23C H 0.327391 0.323414 0.326558 0.073 Uiso 1 1 calc R U . . .
C24 C 0.5690(4) 0.07703(15) 0.3068(3) 0.0431(9) Uani 1 1 d . . . . .
C25 C 0.5399(4) 0.06860(15) 0.2028(3) 0.0395(8) Uani 1 1 d . . . . .
H25 H 0.453699 0.080864 0.176100 0.047 Uiso 1 1 calc R U . . .
C26 C 0.5447(4) 0.00870(16) 0.1764(3) 0.0432(9) Uani 1 1 d . . . . .
C27 C 0.4453(4) -0.01228(17) 0.1100(3) 0.0500(10) Uani 1 1 d . . . . .
H27 H 0.376766 0.010333 0.084150 0.060 Uiso 1 1 calc R U . . .
C28 C 0.4453(5) -0.06603(18) 0.0811(3) 0.0570(12) Uani 1 1 d . . . . .
H28 H 0.376880 -0.079794 0.035714 0.068 Uiso 1 1 calc R U . . .
C29 C 0.5433(5) -0.09940(19) 0.1176(3) 0.0591(12) Uani 1 1 d . . . . .
H29 H 0.542595 -0.136147 0.097812 0.071 Uiso 1 1 calc R U . . .
C30 C 0.6439(5) -0.07907(18) 0.1839(3) 0.0571(12) Uani 1 1 d . . . . .
H30 H 0.712330 -0.101912 0.208831 0.069 Uiso 1 1 calc R U . . .
C31 C 0.6446(5) -0.02552(18) 0.2136(3) 0.0516(10) Uani 1 1 d . . . . .
H31 H 0.713015 -0.012024 0.259377 0.062 Uiso 1 1 calc R U . . .
C32 C 0.6193(4) 0.10535(16) 0.1623(3) 0.0425(9) Uani 1 1 d . . . . .
C33 C 0.7438(4) 0.09780(18) 0.1790(3) 0.0484(10) Uani 1 1 d . . . . .
H33 H 0.781995 0.067927 0.215532 0.058 Uiso 1 1 calc R U . . .
C34 C 0.8141(5) 0.1333(2) 0.1430(3) 0.0573(11) Uani 1 1 d . . . . .
H34 H 0.899792 0.128068 0.155936 0.069 Uiso 1 1 calc R U . . .
C35 C 0.7581(5) 0.1765(2) 0.0880(3) 0.0573(12) Uani 1 1 d . . . . .
H35 H 0.805522 0.200522 0.062687 0.069 Uiso 1 1 calc R U . . .
C36 C 0.6347(4) 0.18452(18) 0.0702(3) 0.0512(10) Uani 1 1 d . . . . .
H36 H 0.596912 0.214276 0.033120 0.061 Uiso 1 1 calc R U . . .
C37 C 0.5646(5) 0.14901(16) 0.1064(3) 0.0467(10) Uani 1 1 d . . . . .
H37 H 0.479008 0.154458 0.093127 0.056 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)
;
I I -0.4742 1.8119
;
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)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
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)
;
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
N2 Mo1 N1 99.48(13) . . ?
N2 Mo1 Cl1 175.64(10) . . ?
N1 Mo1 Cl1 84.53(8) . . ?
N2 Mo1 P2 94.79(11) . . ?
N1 Mo1 P2 77.33(8) . . ?
Cl1 Mo1 P2 84.38(3) . . ?
N2 Mo1 P1 94.08(10) . . ?
N1 Mo1 P1 77.59(8) . . ?
Cl1 Mo1 P1 88.44(3) . . ?
P2 Mo1 P1 154.45(3) . . ?
N2 Mo1 I1 90.74(10) . . ?
N1 Mo1 I1 167.94(9) . . ?
Cl1 Mo1 I1 85.47(2) . . ?
P2 Mo1 I1 108.37(2) . . ?
P1 Mo1 I1 95.41(2) . . ?
C1 P1 C12 103.87(18) . . ?
C1 P1 C8 103.29(16) . . ?
C12 P1 C8 109.67(18) . . ?
C1 P1 Mo1 91.55(12) . . ?
C12 P1 Mo1 121.00(12) . . ?
C8 P1 Mo1 121.59(14) . . ?
C7 P2 C20 103.7(2) . . ?
C7 P2 C16 102.35(18) . . ?
C20 P2 C16 109.71(19) . . ?
C7 P2 Mo1 94.58(12) . . ?
C20 P2 Mo1 125.32(16) . . ?
C16 P2 Mo1 115.90(12) . . ?
C6 N1 C2 118.9(3) . . ?
C6 N1 Mo1 122.0(2) . . ?
C2 N1 Mo1 119.1(2) . . ?
C24 N2 Mo1 172.7(3) . . ?
C2 C1 P1 110.3(2) . . ?
C2 C1 H1A 109.6 . . ?
P1 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
P1 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N1 C2 C3 121.2(3) . . ?
N1 C2 C1 118.6(3) . . ?
C3 C2 C1 120.1(3) . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
N1 C6 C5 121.6(3) . . ?
N1 C6 C7 118.4(3) . . ?
C5 C6 C7 120.0(3) . . ?
C6 C7 P2 111.6(3) . . ?
C6 C7 H7A 109.3 . . ?
P2 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
P2 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C10 C8 C11 110.7(3) . . ?
C10 C8 C9 107.4(3) . . ?
C11 C8 C9 107.1(4) . . ?
C10 C8 P1 115.1(3) . . ?
C11 C8 P1 109.1(3) . . ?
C9 C8 P1 106.9(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C14 109.0(3) . . ?
C13 C12 C15 106.5(3) . . ?
C14 C12 C15 109.0(3) . . ?
C13 C12 P1 112.1(3) . . ?
C14 C12 P1 109.7(3) . . ?
C15 C12 P1 110.5(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C19 108.0(4) . . ?
C18 C16 C17 109.2(4) . . ?
C19 C16 C17 107.2(4) . . ?
C18 C16 P2 109.7(3) . . ?
C19 C16 P2 113.2(3) . . ?
C17 C16 P2 109.4(3) . . ?
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 . . ?
C21 C20 C23 110.9(5) . . ?
C21 C20 C22 113.8(6) . . ?
C23 C20 C22 100.3(4) . . ?
C21 C20 P2 110.4(4) . . ?
C23 C20 P2 110.2(3) . . ?
C22 C20 P2 110.9(4) . . ?
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 . . ?
O1 C24 N2 121.4(4) . . ?
O1 C24 C25 123.4(4) . . ?
N2 C24 C25 115.3(3) . . ?
C32 C25 C26 113.3(3) . . ?
C32 C25 C24 110.7(3) . . ?
C26 C25 C24 112.7(3) . . ?
C32 C25 H25 106.6 . . ?
C26 C25 H25 106.6 . . ?
C24 C25 H25 106.6 . . ?
C27 C26 C31 118.6(4) . . ?
C27 C26 C25 117.7(4) . . ?
C31 C26 C25 123.6(4) . . ?
C28 C27 C26 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 120.6(5) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 119.6(4) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C26 120.3(5) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
C33 C32 C37 118.3(4) . . ?
C33 C32 C25 122.8(4) . . ?
C37 C32 C25 118.9(4) . . ?
C32 C33 C34 121.1(4) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C35 C34 C33 119.6(5) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 120.0(4) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C32 120.7(4) . . ?
C36 C37 H37 119.7 . . ?
C32 C37 H37 119.7 . . ?
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
I1 Mo1 2.8472(4) . ?
Mo1 N2 1.768(3) . ?
Mo1 N1 2.181(3) . ?
Mo1 Cl1 2.4784(9) . ?
Mo1 P2 2.5584(10) . ?
Mo1 P1 2.5606(10) . ?
P1 C1 1.858(4) . ?
P1 C12 1.887(4) . ?
P1 C8 1.904(4) . ?
P2 C7 1.845(4) . ?
P2 C20 1.895(4) . ?
P2 C16 1.896(4) . ?
O1 C24 1.209(5) . ?
N1 C6 1.353(4) . ?
N1 C2 1.369(5) . ?
N2 C24 1.381(5) . ?
C1 C2 1.503(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.389(5) . ?
C3 C4 1.391(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.512(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.527(5) . ?
C8 C11 1.534(6) . ?
C8 C9 1.536(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.536(6) . ?
C12 C14 1.544(6) . ?
C12 C15 1.546(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.520(6) . ?
C16 C19 1.532(6) . ?
C16 C17 1.538(6) . ?
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 C21 1.445(8) . ?
C20 C23 1.476(7) . ?
C20 C22 1.622(8) . ?
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 C25 1.539(5) . ?
C25 C32 1.523(6) . ?
C25 C26 1.529(5) . ?
C25 H25 1.0000 . ?
C26 C27 1.391(6) . ?
C26 C31 1.402(6) . ?
C27 C28 1.390(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.383(6) . ?
C32 C37 1.402(6) . ?
C33 C34 1.395(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.371(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.395(6) . ?
C36 H36 0.9500 . ?
C37 H37 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
C12 P1 C1 C2 -76.3(3) . . . . ?
C8 P1 C1 C2 169.2(3) . . . . ?
Mo1 P1 C1 C2 46.2(3) . . . . ?
C6 N1 C2 C3 -0.8(5) . . . . ?
Mo1 N1 C2 C3 179.9(3) . . . . ?
C6 N1 C2 C1 176.2(3) . . . . ?
Mo1 N1 C2 C1 -3.2(4) . . . . ?
P1 C1 C2 N1 -35.4(4) . . . . ?
P1 C1 C2 C3 141.6(3) . . . . ?
N1 C2 C3 C4 3.0(6) . . . . ?
C1 C2 C3 C4 -173.9(4) . . . . ?
C2 C3 C4 C5 -1.6(6) . . . . ?
C3 C4 C5 C6 -1.8(6) . . . . ?
C2 N1 C6 C5 -2.8(5) . . . . ?
Mo1 N1 C6 C5 176.5(3) . . . . ?
C2 N1 C6 C7 178.0(3) . . . . ?
Mo1 N1 C6 C7 -2.7(5) . . . . ?
C4 C5 C6 N1 4.1(6) . . . . ?
C4 C5 C6 C7 -176.7(4) . . . . ?
N1 C6 C7 P2 -29.9(4) . . . . ?
C5 C6 C7 P2 150.8(3) . . . . ?
C20 P2 C7 C6 167.3(3) . . . . ?
C16 P2 C7 C6 -78.5(3) . . . . ?
Mo1 P2 C7 C6 39.2(3) . . . . ?
C1 P1 C12 C13 -68.9(3) . . . . ?
C8 P1 C12 C13 40.9(3) . . . . ?
Mo1 P1 C12 C13 -169.4(2) . . . . ?
C1 P1 C12 C14 169.8(3) . . . . ?
C8 P1 C12 C14 -80.3(3) . . . . ?
Mo1 P1 C12 C14 69.4(3) . . . . ?
C1 P1 C12 C15 49.7(3) . . . . ?
C8 P1 C12 C15 159.5(3) . . . . ?
Mo1 P1 C12 C15 -50.7(3) . . . . ?
C7 P2 C16 C18 176.5(3) . . . . ?
C20 P2 C16 C18 -73.8(3) . . . . ?
Mo1 P2 C16 C18 75.1(3) . . . . ?
C7 P2 C16 C19 -62.7(3) . . . . ?
C20 P2 C16 C19 46.9(4) . . . . ?
Mo1 P2 C16 C19 -164.1(3) . . . . ?
C7 P2 C16 C17 56.8(3) . . . . ?
C20 P2 C16 C17 166.5(3) . . . . ?
Mo1 P2 C16 C17 -44.6(3) . . . . ?
C7 P2 C20 C21 163.4(6) . . . . ?
C16 P2 C20 C21 54.7(6) . . . . ?
Mo1 P2 C20 C21 -90.7(6) . . . . ?
C7 P2 C20 C23 -73.7(4) . . . . ?
C16 P2 C20 C23 177.5(4) . . . . ?
Mo1 P2 C20 C23 32.2(5) . . . . ?
C7 P2 C20 C22 36.4(4) . . . . ?
C16 P2 C20 C22 -72.3(4) . . . . ?
Mo1 P2 C20 C22 142.3(3) . . . . ?
O1 C24 C25 C32 -82.8(5) . . . . ?
N2 C24 C25 C32 96.4(4) . . . . ?
O1 C24 C25 C26 45.1(6) . . . . ?
N2 C24 C25 C26 -135.6(4) . . . . ?
C32 C25 C26 C27 -104.1(4) . . . . ?
C24 C25 C26 C27 129.3(4) . . . . ?
C32 C25 C26 C31 74.2(5) . . . . ?
C24 C25 C26 C31 -52.4(6) . . . . ?
C31 C26 C27 C28 -0.1(7) . . . . ?
C25 C26 C27 C28 178.2(4) . . . . ?
C26 C27 C28 C29 0.1(7) . . . . ?
C27 C28 C29 C30 -0.3(8) . . . . ?
C28 C29 C30 C31 0.7(7) . . . . ?
C29 C30 C31 C26 -0.8(7) . . . . ?
C27 C26 C31 C30 0.5(7) . . . . ?
C25 C26 C31 C30 -177.8(4) . . . . ?
C26 C25 C32 C33 -58.5(5) . . . . ?
C24 C25 C32 C33 69.2(5) . . . . ?
C26 C25 C32 C37 122.0(4) . . . . ?
C24 C25 C32 C37 -110.3(4) . . . . ?
C37 C32 C33 C34 1.4(6) . . . . ?
C25 C32 C33 C34 -178.0(4) . . . . ?
C32 C33 C34 C35 -1.2(7) . . . . ?
C33 C34 C35 C36 0.8(7) . . . . ?
C34 C35 C36 C37 -0.7(7) . . . . ?
C35 C36 C37 C32 0.9(7) . . . . ?
C33 C32 C37 C36 -1.3(6) . . . . ?
C25 C32 C37 C36 178.2(4) . . . . ?
