#------------------------------------------------------------------------------
#$Date: 2019-01-22 02:07:43 +0200 (Tue, 22 Jan 2019) $
#$Revision: 213248 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/86/7048693.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_7048693
loop_
_publ_author_name
'Itabashi, Takayuki'
'Mori, Okki'
'Arashiba, Kazuya'
'Eizawa, Aya'
'Nakajima, Kazunari'
'Nishibayashi, Yoshiaki'
_publ_section_title
;
 Effect of substituents on molybdenum triiodide complexes bearing PNP-type
 pincer ligands toward catalytic nitrogen fixation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C8DT04975K
_journal_year                    2019
_chemical_formula_moiety         'C37 H71 I5 Mo2 N2 P3'
_chemical_formula_sum            'C37 H71 I5 Mo2 N2 P3'
_chemical_formula_weight         1463.31
_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'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-12-05 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 118.700(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            16
_cell_length_a                   24.7398(5)
_cell_length_b                   25.2842(5)
_cell_length_c                   25.498(3)
_cell_measurement_reflns_used    50835
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.59
_cell_volume                     13990.2(18)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            66785
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.833
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.306
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11216.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.41
_refine_diff_density_min         -1.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     508
_refine_ls_number_reflns         15990
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0511P)²+32.1426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1085
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12373
_reflns_number_total             15990
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c8dt04975k2.cif
_cod_data_source_block           2e
_cod_original_cell_volume        13990.2(19)
_cod_database_code               7048693
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
I1 I -0.10561(2) 0.49315(2) 0.72040(2) 0.04746(10) Uani 1 1 d . . .
I2 I -0.02239(2) 0.62305(2) 0.72626(2) 0.05727(11) Uani 1 1 d . . .
I3 I 0.04964(2) 0.41691(2) 0.80526(2) 0.05507(11) Uani 1 1 d . . .
I4 I 0.250000 0.67849(2) 1.000000 0.03835(11) Uani 1 2 d S T P
I5 I 0.36994(2) 0.78567(2) 1.01733(2) 0.04215(9) Uani 1 1 d . . .
Mo1 Mo 0.01674(2) 0.51961(2) 0.76460(2) 0.03523(10) Uani 1 1 d . . .
Mo2 Mo 0.250000 0.78715(2) 1.000000 0.02612(11) Uani 1 2 d S T P
P1 P 0.03129(6) 0.50184(7) 0.66940(6) 0.0516(4) Uani 1 1 d . . .
P2 P 0.05570(5) 0.55016(5) 0.87730(5) 0.0348(3) Uani 1 1 d . . .
P3 P 0.20822(5) 0.81022(5) 0.88364(5) 0.0322(2) Uani 1 1 d . . .
N1 N 0.11332(17) 0.54210(16) 0.79532(15) 0.0376(9) Uani 1 1 d . . .
N2 N 0.250000 0.87338(19) 1.000000 0.0292(11) Uani 1 2 d S T P
C1 C 0.1131(2) 0.4841(3) 0.7174(2) 0.0545(15) Uani 1 1 d . . .
H1A H 0.115700 0.448222 0.733879 0.065 Uiso 1 1 calc R U .
H1B H 0.134313 0.483499 0.692871 0.065 Uiso 1 1 calc R U .
C2 C 0.1456(2) 0.5228(2) 0.7683(2) 0.0409(11) Uani 1 1 d . . .
C3 C 0.2050(2) 0.5370(2) 0.78619(19) 0.0402(11) Uani 1 1 d . . .
H3 H 0.226152 0.521798 0.767114 0.048 Uiso 1 1 calc R U .
C4 C 0.2355(2) 0.57381(19) 0.83226(19) 0.0368(10) Uani 1 1 d . . .
C5 C 0.2020(2) 0.59320(19) 0.85887(19) 0.0363(10) Uani 1 1 d . . .
H5 H 0.220665 0.618216 0.890374 0.044 Uiso 1 1 calc R U .
C6 C 0.1424(2) 0.57722(19) 0.84093(18) 0.0359(10) Uani 1 1 d . . .
C7 C 0.1079(2) 0.59883(19) 0.8709(2) 0.0365(10) Uani 1 1 d . . .
H7A H 0.083409 0.629757 0.847894 0.044 Uiso 1 1 calc R U .
H7B H 0.137822 0.611288 0.911366 0.044 Uiso 1 1 calc R U .
C8 C 0.2993(2) 0.5918(2) 0.85104(19) 0.0381(11) Uani 1 1 d . . .
C9 C 0.3392(2) 0.5613(2) 0.8391(2) 0.0422(11) Uani 1 1 d . . .
H9 H 0.325954 0.528374 0.819104 0.051 Uiso 1 1 calc R U .
C10 C 0.3982(2) 0.5794(2) 0.8567(2) 0.0523(14) Uani 1 1 d . . .
H10 H 0.424824 0.558581 0.847881 0.063 Uiso 1 1 calc R U .
C11 C 0.4193(2) 0.6262(2) 0.8862(2) 0.0519(14) Uani 1 1 d . . .
H11 H 0.460044 0.637840 0.897780 0.062 Uiso 1 1 calc R U .
C12 C 0.3805(2) 0.6564(2) 0.8989(2) 0.0510(13) Uani 1 1 d . . .
H12 H 0.394520 0.688981 0.919551 0.061 Uiso 1 1 calc R U .
C13 C 0.3210(2) 0.6390(2) 0.8814(2) 0.0399(11) Uani 1 1 d . . .
H13 H 0.294726 0.659975 0.890569 0.048 Uiso 1 1 calc R U .
C14 C 0.0334(3) 0.5587(3) 0.6215(2) 0.0653(18) Uani 1 1 d . . .
C15 C -0.0306(3) 0.5841(3) 0.5859(3) 0.085(2) Uani 1 1 d . . .
H15A H -0.056887 0.561179 0.552124 0.102 Uiso 1 1 calc R U .
H15B H -0.026567 0.618691 0.570821 0.102 Uiso 1 1 calc R U .
H15C H -0.049278 0.588507 0.611909 0.102 Uiso 1 1 calc R U .
C16 C 0.0566(3) 0.5431(3) 0.5781(3) 0.086(3) Uani 1 1 d . . .
H16A H 0.065752 0.574974 0.562020 0.103 Uiso 1 1 calc R U .
H16B H 0.024890 0.522335 0.545284 0.103 Uiso 1 1 calc R U .
H16C H 0.094124 0.521762 0.599154 0.103 Uiso 1 1 calc R U .
C17 C 0.0792(3) 0.6005(3) 0.6631(2) 0.0629(17) Uani 1 1 d . . .
H17A H 0.068783 0.609955 0.694429 0.075 Uiso 1 1 calc R U .
H17B H 0.076946 0.632088 0.639844 0.075 Uiso 1 1 calc R U .
H17C H 0.121114 0.586060 0.681473 0.075 Uiso 1 1 calc R U .
C18 C -0.0013(3) 0.4416(3) 0.6192(3) 0.0670(19) Uani 1 1 d . . .
C19 C -0.0626(3) 0.4555(3) 0.5648(2) 0.078(2) Uani 1 1 d . . .
H19A H -0.089637 0.472596 0.577897 0.094 Uiso 1 1 calc R U .
H19B H -0.082320 0.423118 0.542664 0.094 Uiso 1 1 calc R U .
H19C H -0.055362 0.479635 0.538735 0.094 Uiso 1 1 calc R U .
C20 C 0.0426(3) 0.4177(3) 0.5989(3) 0.078(2) Uani 1 1 d . . .
H20A H 0.050844 0.443796 0.575173 0.094 Uiso 1 1 calc R U .
H20B H 0.023616 0.386223 0.574444 0.094 Uiso 1 1 calc R U .
H20C H 0.081395 0.407778 0.633990 0.094 Uiso 1 1 calc R U .
C21 C -0.0128(3) 0.3980(3) 0.6539(3) 0.0694(19) Uani 1 1 d . . .
H21A H -0.034065 0.368384 0.626926 0.083 Uiso 1 1 calc R U .
H21B H -0.038371 0.411712 0.670524 0.083 Uiso 1 1 calc R U .
H21C H 0.026679 0.385682 0.686413 0.083 Uiso 1 1 calc R U .
C22 C 0.0054(2) 0.5903(2) 0.9007(2) 0.0441(12) Uani 1 1 d . . .
C23 C -0.0535(3) 0.6071(3) 0.8462(3) 0.074(2) Uani 1 1 d . . .
H23A H -0.043768 0.631802 0.822349 0.089 Uiso 1 1 calc R U .
H23B H -0.080750 0.624359 0.858914 0.089 Uiso 1 1 calc R U .
H23C H -0.074193 0.575863 0.822026 0.089 Uiso 1 1 calc R U .
C24 C 0.0380(3) 0.6407(2) 0.9351(3) 0.0619(16) Uani 1 1 d . . .
H24A H 0.011847 0.658811 0.948562 0.074 Uiso 1 1 calc R U .
H24B H 0.045617 0.664211 0.908759 0.074 Uiso 1 1 calc R U .
H24C H 0.077331 0.631239 0.969815 0.074 Uiso 1 1 calc R U .
C25 C -0.0150(3) 0.5575(3) 0.9385(3) 0.0689(18) Uani 1 1 d . . .
H25A H -0.035717 0.525286 0.916614 0.083 Uiso 1 1 calc R U .
H25B H -0.043541 0.578261 0.946662 0.083 Uiso 1 1 calc R U .
H25C H 0.021111 0.547817 0.976273 0.083 Uiso 1 1 calc R U .
C26 C 0.1122(2) 0.5096(2) 0.9448(2) 0.0452(12) Uani 1 1 d . . .
C27 C 0.1650(2) 0.4906(2) 0.9344(2) 0.0467(12) Uani 1 1 d . . .
H27A H 0.189229 0.463932 0.964523 0.056 Uiso 1 1 calc R U .
H27B H 0.191420 0.520602 0.937654 0.056 Uiso 1 1 calc R U .
H27C H 0.148051 0.474974 0.894432 0.056 Uiso 1 1 calc R U .
C28 C 0.1426(3) 0.5429(2) 1.0034(2) 0.0574(15) Uani 1 1 d . . .
H28A H 0.161732 0.574511 0.997155 0.069 Uiso 1 1 calc R U .
H28B H 0.174060 0.521662 1.035804 0.069 Uiso 1 1 calc R U .
H28C H 0.111004 0.553566 1.014065 0.069 Uiso 1 1 calc R U .
C29 C 0.0805(3) 0.4609(2) 0.9541(2) 0.0532(14) Uani 1 1 d . . .
H29A H 0.111446 0.438136 0.985034 0.064 Uiso 1 1 calc R U .
H29B H 0.059139 0.441081 0.916515 0.064 Uiso 1 1 calc R U .
H29C H 0.050535 0.472390 0.966558 0.064 Uiso 1 1 calc R U .
C30 C 0.1728(2) 0.87082(18) 0.89294(18) 0.0330(10) Uani 1 1 d . . .
H30A H 0.161357 0.893933 0.857829 0.040 Uiso 1 1 calc R U .
H30B H 0.134354 0.861269 0.893752 0.040 Uiso 1 1 calc R U .
C31 C 0.21394(19) 0.90158(17) 0.94911(18) 0.0303(9) Uani 1 1 d . . .
C32 C 0.2133(2) 0.95574(19) 0.9483(2) 0.0381(10) Uani 1 1 d . . .
H32 H 0.187579 0.973733 0.912031 0.046 Uiso 1 1 calc R U .
C33 C 0.250000 0.9851(3) 1.000000 0.0379(15) Uani 1 2 d S T P
C34 C 0.250000 1.0441(3) 1.000000 0.0480(18) Uani 1 2 d S T P
C35 C 0.1998(3) 1.0722(2) 0.9573(3) 0.0628(16) Uani 1 1 d . . .
H35 H 0.165148 1.053867 0.927365 0.075 Uiso 1 1 calc R U .
C36 C 0.2005(4) 1.1273(2) 0.9585(3) 0.077(2) Uani 1 1 d . . .
H36 H 0.165660 1.146248 0.929731 0.092 Uiso 1 1 calc R U .
C37 C 0.250000 1.1544(4) 1.000000 0.082(3) Uani 1 2 d S T P
H37 H 0.249999 1.191938 0.999998 0.099 Uiso 1 2 calc R U P
C38 C 0.1420(2) 0.7735(2) 0.8201(2) 0.0429(12) Uani 1 1 d . . .
C39 C 0.1063(2) 0.7424(2) 0.8445(2) 0.0540(15) Uani 1 1 d . . .
H39A H 0.078978 0.717012 0.814272 0.065 Uiso 1 1 calc R U .
H39B H 0.081586 0.766758 0.854229 0.065 Uiso 1 1 calc R U .
H39C H 0.135173 0.723297 0.880620 0.065 Uiso 1 1 calc R U .
C40 C 0.0954(3) 0.8101(2) 0.7716(2) 0.0538(14) Uani 1 1 d . . .
H40A H 0.076725 0.833428 0.789136 0.065 Uiso 1 1 calc R U .
H40B H 0.063223 0.788779 0.739870 0.065 Uiso 1 1 calc R U .
H40C H 0.116480 0.831419 0.754835 0.065 Uiso 1 1 calc R U .
C41 C 0.1671(3) 0.7333(2) 0.7913(3) 0.0617(16) Uani 1 1 d . . .
H41A H 0.198823 0.711274 0.822633 0.074 Uiso 1 1 calc R U .
H41B H 0.185093 0.752357 0.769943 0.074 Uiso 1 1 calc R U .
H41C H 0.133376 0.710774 0.763216 0.074 Uiso 1 1 calc R U .
C42 C 0.2609(2) 0.8361(2) 0.8540(2) 0.0414(11) Uani 1 1 d . . .
C43 C 0.2262(3) 0.8592(2) 0.7910(2) 0.0549(14) Uani 1 1 d . . .
H43A H 0.204038 0.830810 0.762510 0.066 Uiso 1 1 calc R U .
H43B H 0.255584 0.875670 0.780538 0.066 Uiso 1 1 calc R U .
H43C H 0.196749 0.885772 0.789616 0.066 Uiso 1 1 calc R U .
C44 C 0.3040(3) 0.7926(2) 0.8543(3) 0.0528(13) Uani 1 1 d . . .
H44A H 0.323330 0.774905 0.893264 0.063 Uiso 1 1 calc R U .
H44B H 0.335970 0.808287 0.846926 0.063 Uiso 1 1 calc R U .
H44C H 0.280302 0.766817 0.822878 0.063 Uiso 1 1 calc R U .
C45 C 0.2994(2) 0.8816(2) 0.8946(2) 0.0477(12) Uani 1 1 d . . .
H45A H 0.273054 0.912641 0.887608 0.057 Uiso 1 1 calc R U .
H45B H 0.332698 0.890533 0.885702 0.057 Uiso 1 1 calc R U .
H45C H 0.317117 0.870762 0.936571 0.057 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
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
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)
;
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)
;
I I -0.4742 1.8119
;
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
N1 Mo1 P1 76.64(10) . .
N1 Mo1 P2 76.89(10) . .
P1 Mo1 P2 153.52(4) . .
N1 Mo1 I1 177.10(10) . .
P1 Mo1 I1 100.91(3) . .
P2 Mo1 I1 105.56(3) . .
N1 Mo1 I3 92.03(11) . .
P1 Mo1 I3 92.24(4) . .
P2 Mo1 I3 88.80(3) . .
I1 Mo1 I3 89.603(17) . .
N1 Mo1 I2 90.99(11) . .
P1 Mo1 I2 90.85(4) . .
P2 Mo1 I2 89.49(3) . .
I1 Mo1 I2 87.493(17) . .
I3 Mo1 I2 176.11(2) . .
N2 Mo2 P3 77.50(3) . .
N2 Mo2 P3 77.50(3) . 2_557
P3 Mo2 P3 155.01(5) . 2_557
N2 Mo2 I4 180.0 . .
P3 Mo2 I4 102.50(3) . .
P3 Mo2 I4 102.50(3) 2_557 .
N2 Mo2 I5 90.770(13) . .
P3 Mo2 I5 89.64(3) . .
P3 Mo2 I5 90.69(3) 2_557 .
I4 Mo2 I5 89.230(13) . .
N2 Mo2 I5 90.768(13) . 2_557
P3 Mo2 I5 90.69(3) . 2_557
P3 Mo2 I5 89.64(3) 2_557 2_557
I4 Mo2 I5 89.232(13) . 2_557
I5 Mo2 I5 178.46(3) . 2_557
C1 P1 C18 103.1(3) . .
C1 P1 C14 104.4(3) . .
C18 P1 C14 107.9(3) . .
C1 P1 Mo1 91.26(16) . .
C18 P1 Mo1 123.4(2) . .
C14 P1 Mo1 121.0(2) . .
C7 P2 C22 105.2(2) . .
C7 P2 C26 101.4(2) . .
C22 P2 C26 107.9(2) . .
C7 P2 Mo1 90.20(14) . .
C22 P2 Mo1 122.54(16) . .
C26 P2 Mo1 122.92(17) . .
C30 P3 C38 104.4(2) . .
C30 P3 C42 103.0(2) . .
C38 P3 C42 107.6(2) . .
C30 P3 Mo2 89.59(14) . .
C38 P3 Mo2 123.35(16) . .
C42 P3 Mo2 122.40(16) . .
C6 N1 C2 117.7(4) . .
C6 N1 Mo1 120.7(3) . .
C2 N1 Mo1 121.6(3) . .
C31 N2 C31 117.3(5) 2_557 .
C31 N2 Mo2 121.4(3) 2_557 .
C31 N2 Mo2 121.4(3) . .
C2 C1 P1 111.9(4) . .
C2 C1 H1A 109.2 . .
P1 C1 H1A 109.2 . .
C2 C1 H1B 109.2 . .
P1 C1 H1B 109.2 . .
H1A C1 H1B 107.9 . .
C3 C2 N1 122.3(4) . .
C3 C2 C1 120.0(4) . .
N1 C2 C1 117.7(4) . .
C2 C3 C4 121.0(4) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C5 C4 C3 116.0(4) . .
C5 C4 C8 121.7(4) . .
C3 C4 C8 122.3(4) . .
C6 C5 C4 121.9(4) . .
C6 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
N1 C6 C5 121.2(4) . .
N1 C6 C7 118.4(4) . .
C5 C6 C7 120.4(4) . .
C6 C7 P2 113.4(3) . .
C6 C7 H7A 108.9 . .
P2 C7 H7A 108.9 . .
C6 C7 H7B 108.9 . .
P2 C7 H7B 108.9 . .
H7A C7 H7B 107.7 . .
C13 C8 C9 118.2(4) . .
C13 C8 C4 120.9(5) . .
C9 C8 C4 121.0(4) . .
C10 C9 C8 119.7(5) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C11 C10 C9 122.0(5) . .
C11 C10 H10 119.0 . .
C9 C10 H10 119.0 . .
C10 C11 C12 118.9(5) . .
C10 C11 H11 120.6 . .
C12 C11 H11 120.6 . .
C11 C12 C13 120.0(5) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C8 C13 C12 121.3(5) . .
C8 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C16 C14 C17 105.6(5) . .
C16 C14 C15 108.6(5) . .
C17 C14 C15 109.3(6) . .
C16 C14 P1 113.9(6) . .
C17 C14 P1 108.4(4) . .
C15 C14 P1 110.9(4) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C21 C18 C19 108.3(5) . .
C21 C18 C20 105.6(6) . .
C19 C18 C20 109.8(5) . .
C21 C18 P1 109.1(4) . .
C19 C18 P1 110.1(5) . .
C20 C18 P1 113.7(4) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C25 105.4(5) . .
C23 C22 C24 107.5(5) . .
C25 C22 C24 109.4(5) . .
C23 C22 P2 110.3(4) . .
C25 C22 P2 111.8(4) . .
C24 C22 P2 112.1(4) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 C29 108.5(5) . .
C27 C26 C28 106.1(4) . .
C29 C26 C28 109.4(4) . .
C27 C26 P2 109.2(3) . .
C29 C26 P2 111.2(4) . .
C28 C26 P2 112.3(4) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C31 C30 P3 113.9(3) . .
C31 C30 H30A 108.8 . .
P3 C30 H30A 108.8 . .
C31 C30 H30B 108.8 . .
P3 C30 H30B 108.8 . .
H30A C30 H30B 107.7 . .
N2 C31 C32 122.2(4) . .
N2 C31 C30 117.7(4) . .
C32 C31 C30 120.1(4) . .
C31 C32 C33 121.2(4) . .
C31 C32 H32 119.4 . .
C33 C32 H32 119.4 . .
C32 C33 C32 116.0(6) . 2_557
C32 C33 C34 122.0(3) . .
C32 C33 C34 122.0(3) 2_557 .
C35 C34 C35 118.6(7) 2_557 .
C35 C34 C33 120.7(4) 2_557 .
C35 C34 C33 120.7(4) . .
C36 C35 C34 119.8(6) . .
C36 C35 H35 120.1 . .
C34 C35 H35 120.1 . .
C37 C36 C35 121.2(7) . .
C37 C36 H36 119.4 . .
C35 C36 H36 119.4 . .
C36 C37 C36 119.5(9) . 2_557
C36 C37 H37 120.3 . .
C36 C37 H37 120.3 2_557 .
C39 C38 C40 106.4(5) . .
C39 C38 C41 107.4(5) . .
C40 C38 C41 109.4(4) . .
C39 C38 P3 109.7(3) . .
C40 C38 P3 113.5(4) . .
C41 C38 P3 110.3(4) . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C38 C41 H41A 109.5 . .
C38 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C38 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C43 C42 C44 108.5(4) . .
C43 C42 C45 106.1(4) . .
C44 C42 C45 109.3(4) . .
C43 C42 P3 113.6(4) . .
C44 C42 P3 111.0(4) . .
C45 C42 P3 108.1(3) . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C42 C44 H44A 109.5 . .
C42 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C42 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C42 C45 H45A 109.5 . .
C42 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C42 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Mo1 2.7576(5) .
I2 Mo1 2.7970(6) .
I3 Mo1 2.7695(6) .
I4 Mo2 2.7473(7) .
I5 Mo2 2.7823(3) .
Mo1 N1 2.202(4) .
Mo1 P1 2.6576(14) .
Mo1 P2 2.6689(12) .
Mo2 N2 2.180(5) .
Mo2 P3 2.6956(12) .
Mo2 P3 2.6957(11) 2_557
P1 C1 1.849(6) .
P1 C18 1.902(6) .
P1 C14 1.903(7) .
P2 C7 1.847(4) .
P2 C22 1.909(5) .
P2 C26 1.913(5) .
P3 C30 1.837(5) .
P3 C38 1.903(5) .
P3 C42 1.910(5) .
N1 C6 1.362(6) .
N1 C2 1.370(6) .
N2 C31 1.370(5) 2_557
N2 C31 1.370(5) .
C1 C2 1.512(7) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.363(6) .
C3 C4 1.400(6) .
C3 H3 0.9500 .
C4 C5 1.388(7) .
C4 C8 1.484(6) .
C5 C6 1.376(6) .
C5 H5 0.9500 .
C6 C7 1.496(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C13 1.383(7) .
C8 C9 1.398(7) .
C9 C10 1.382(7) .
C9 H9 0.9500 .
C10 C11 1.365(8) .
C10 H10 0.9500 .
C11 C12 1.381(8) .
C11 H11 0.9500 .
C12 C13 1.389(7) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C16 1.524(9) .
C14 C17 1.539(8) .
C14 C15 1.538(9) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C21 1.523(9) .
C18 C19 1.526(9) .
C18 C20 1.535(9) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.514(8) .
C22 C25 1.528(8) .
C22 C24 1.538(7) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.528(7) .
C26 C29 1.539(7) .
C26 C28 1.559(7) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.514(6) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.369(6) .
C32 C33 1.401(6) .
C32 H32 0.9500 .
C33 C34 1.492(10) .
C34 C35 1.391(7) 2_557
C34 C35 1.391(7) .
C35 C36 1.393(8) .
C35 H35 0.9500 .
C36 C37 1.359(9) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C39 1.522(7) .
C38 C40 1.531(7) .
C38 C41 1.548(7) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C43 1.527(7) .
C42 C44 1.529(7) .
C42 C45 1.535(7) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
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_4
C18 P1 C1 C2 -170.0(4) . .
C14 P1 C1 C2 77.3(4) . .
Mo1 P1 C1 C2 -45.2(4) . .
C6 N1 C2 C3 1.0(7) . .
Mo1 N1 C2 C3 178.9(4) . .
C6 N1 C2 C1 -179.6(5) . .
Mo1 N1 C2 C1 -1.6(7) . .
P1 C1 C2 C3 -142.1(4) . .
P1 C1 C2 N1 38.4(6) . .
N1 C2 C3 C4 -2.2(8) . .
C1 C2 C3 C4 178.4(5) . .
C2 C3 C4 C5 1.6(7) . .
C2 C3 C4 C8 -177.3(5) . .
C3 C4 C5 C6 -0.1(7) . .
C8 C4 C5 C6 178.9(4) . .
C2 N1 C6 C5 0.6(7) . .
Mo1 N1 C6 C5 -177.3(3) . .
C2 N1 C6 C7 179.8(4) . .
Mo1 N1 C6 C7 1.9(6) . .
C4 C5 C6 N1 -1.1(7) . .
C4 C5 C6 C7 179.7(4) . .
N1 C6 C7 P2 36.0(5) . .
C5 C6 C7 P2 -144.8(4) . .
C22 P2 C7 C6 -168.2(3) . .
C26 P2 C7 C6 79.4(4) . .
Mo1 P2 C7 C6 -44.3(3) . .
C5 C4 C8 C13 -20.2(7) . .
C3 C4 C8 C13 158.7(5) . .
C5 C4 C8 C9 159.1(5) . .
C3 C4 C8 C9 -22.0(7) . .
C13 C8 C9 C10 -1.4(7) . .
C4 C8 C9 C10 179.4(4) . .
C8 C9 C10 C11 0.8(8) . .
C9 C10 C11 C12 0.0(8) . .
C10 C11 C12 C13 -0.3(8) . .
C9 C8 C13 C12 1.1(7) . .
C4 C8 C13 C12 -179.6(4) . .
C11 C12 C13 C8 -0.3(8) . .
C38 P3 C30 C31 168.7(3) . .
C42 P3 C30 C31 -79.0(4) . .
Mo2 P3 C30 C31 44.2(3) . .
C31 N2 C31 C32 -0.1(3) 2_557 .
Mo2 N2 C31 C32 180.0(3) . .
C31 N2 C31 C30 -178.6(4) 2_557 .
Mo2 N2 C31 C30 1.4(4) . .
P3 C30 C31 N2 -38.5(5) . .
P3 C30 C31 C32 143.0(4) . .
N2 C31 C32 C33 0.1(6) . .
C30 C31 C32 C33 178.6(4) . .
C31 C32 C33 C32 0.0(3) . 2_557
C31 C32 C33 C34 180.0(3) . .
C32 C33 C34 C35 -156.4(4) . 2_557
C32 C33 C34 C35 23.6(4) 2_557 2_557
C32 C33 C34 C35 23.6(4) . .
C32 C33 C34 C35 -156.4(4) 2_557 .
C35 C34 C35 C36 -0.7(5) 2_557 .
C33 C34 C35 C36 179.3(5) . .
C34 C35 C36 C37 1.4(10) . .
C35 C36 C37 C36 -0.7(5) . 2_557
