#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:06:48 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/77/7717777.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_7717777
loop_
_publ_author_name
'Estival, Arno'
'Blancarte, Luis E.'
'Pinto, Loïc'
'Pointis, Romane'
'Galas, Nathan'
'Sournia-Saquet, Alix'
'Vendier, Laure'
'Santillan, Rosa'
'Farfán, Norberto'
'Sortais, Jean-Baptiste'
'Grellier, Mary'
'Simonneau, Antoine'
_publ_section_title
;
 Synthesis and characterization of heptacoordinated molybdenum(II)
 complexes supported with 2,6-bis(pyrazol-3-yl)pyridine (bpp) ligands.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2860
_journal_page_last               2870
_journal_paper_doi               10.1039/d4dt03264k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C47 H49 Mo N5 O2 P2'
_chemical_formula_sum            'C47 H49 Mo N5 O2 P2'
_chemical_formula_weight         873.83
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-11-15 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.75810(10)
_cell_length_b                   22.8235(2)
_cell_length_c                   29.3695(2)
_cell_measurement_reflns_used    92810
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.8260
_cell_measurement_theta_min      3.0010
_cell_volume                     8551.94(12)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            147625
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         80.090
_diffrn_reflns_theta_min         3.009
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.563
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       bloc
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         9313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0431P)²+5.6560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0772
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8980
_reflns_number_total             9313
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03264k2.cif
_cod_data_source_block           20230901ArnoN
_cod_depositor_comments
'Adding full bibliography for 7717773--7717778.cif.'
_cod_database_code               7717777
_shelx_shelxl_version_number     2019/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.12574(13) 0.57658(7) 0.62310(6) 0.0193(3) Uani 1 1 d . . . . .
C2 C 0.16509(13) 0.57419(6) 0.69912(6) 0.0192(3) Uani 1 1 d . . . . .
C3 C 0.52033(13) 0.68757(7) 0.68349(6) 0.0223(3) Uani 1 1 d . . . . .
H3 H 0.526566 0.657823 0.705946 0.027 Uiso 1 1 calc R U . . .
C4 C 0.60974(14) 0.71203(8) 0.66456(6) 0.0263(3) Uani 1 1 d . . . . .
H4 H 0.677009 0.698828 0.673887 0.032 Uiso 1 1 calc R U . . .
C5 C 0.60095(14) 0.75584(8) 0.63194(6) 0.0279(4) Uani 1 1 d . . . . .
H5 H 0.662134 0.772556 0.618858 0.033 Uiso 1 1 calc R U . . .
C6 C 0.50254(15) 0.77512(8) 0.61854(6) 0.0272(4) Uani 1 1 d . . . . .
H6 H 0.496664 0.805381 0.596485 0.033 Uiso 1 1 calc R U . . .
C7 C 0.41261(13) 0.75060(7) 0.63706(5) 0.0216(3) Uani 1 1 d . . . . .
H7 H 0.345493 0.763833 0.627546 0.026 Uiso 1 1 calc R U . . .
C9 C 0.19888(13) 0.71951(7) 0.68659(6) 0.0225(3) Uani 1 1 d . . . . .
H9A H 0.220728 0.757621 0.698673 0.034 Uiso 1 1 calc R U . . .
H9B H 0.138633 0.705047 0.703970 0.034 Uiso 1 1 calc R U . . .
H9C H 0.179214 0.723749 0.654502 0.034 Uiso 1 1 calc R U . . .
C10 C 0.33744(12) 0.66675(7) 0.75230(5) 0.0184(3) Uani 1 1 d . . . . .
C11 C 0.36568(13) 0.71920(7) 0.77379(6) 0.0222(3) Uani 1 1 d . . . . .
H11 H 0.365542 0.754831 0.757063 0.027 Uiso 1 1 calc R U . . .
C12 C 0.39386(14) 0.71932(8) 0.81942(6) 0.0250(3) Uani 1 1 d . . . . .
H12 H 0.412826 0.755042 0.833838 0.030 Uiso 1 1 calc R U . . .
C13 C 0.39445(14) 0.66742(8) 0.84411(6) 0.0257(3) Uani 1 1 d . . . . .
H13 H 0.413881 0.667562 0.875333 0.031 Uiso 1 1 calc R U . . .
C14 C 0.36651(13) 0.61536(8) 0.82293(6) 0.0239(3) Uani 1 1 d . . . . .
H14 H 0.366727 0.579856 0.839807 0.029 Uiso 1 1 calc R U . . .
C15 C 0.33815(12) 0.61474(7) 0.77713(5) 0.0207(3) Uani 1 1 d . . . . .
H15 H 0.319317 0.578904 0.762849 0.025 Uiso 1 1 calc R U . . .
C16 C 0.19723(12) 0.48552(7) 0.54482(5) 0.0203(3) Uani 1 1 d . . . . .
C17 C 0.14588(15) 0.43775(8) 0.52516(6) 0.0277(4) Uani 1 1 d . . . . .
H17 H 0.138483 0.402359 0.541879 0.033 Uiso 1 1 calc R U . . .
C18 C 0.10555(15) 0.44167(8) 0.48132(6) 0.0294(4) Uani 1 1 d . . . . .
H18 H 0.070607 0.409010 0.468215 0.035 Uiso 1 1 calc R U . . .
C19 C 0.11613(14) 0.49298(8) 0.45672(6) 0.0260(3) Uani 1 1 d . . . . .
H19 H 0.088420 0.495618 0.426762 0.031 Uiso 1 1 calc R U . . .
C20 C 0.16722(15) 0.54052(8) 0.47584(6) 0.0273(4) Uani 1 1 d . . . . .
H20 H 0.175517 0.575585 0.458785 0.033 Uiso 1 1 calc R U . . .
C21 C 0.20647(14) 0.53707(8) 0.52000(6) 0.0243(3) Uani 1 1 d . . . . .
H21 H 0.239767 0.570178 0.533238 0.029 Uiso 1 1 calc R U . . .
C23 C 0.17422(15) 0.42696(7) 0.63178(6) 0.0250(3) Uani 1 1 d . . . . .
H23A H 0.185494 0.388264 0.618165 0.037 Uiso 1 1 calc R U . . .
H23B H 0.100036 0.437584 0.629213 0.037 Uiso 1 1 calc R U . . .
H23C H 0.194353 0.425913 0.663972 0.037 Uiso 1 1 calc R U . . .
C24 C 0.37741(13) 0.44256(7) 0.59180(6) 0.0200(3) Uani 1 1 d . . . . .
C25 C 0.41808(14) 0.40559(7) 0.62516(6) 0.0245(3) Uani 1 1 d . . . . .
H25 H 0.379156 0.398101 0.652114 0.029 Uiso 1 1 calc R U . . .
C26 C 0.51571(15) 0.37966(8) 0.61897(7) 0.0308(4) Uani 1 1 d . . . . .
H26 H 0.543591 0.354894 0.641978 0.037 Uiso 1 1 calc R U . . .
C27 C 0.57257(15) 0.38961(8) 0.57963(7) 0.0321(4) Uani 1 1 d . . . . .
H27 H 0.639039 0.371595 0.575547 0.038 Uiso 1 1 calc R U . . .
C28 C 0.53203(15) 0.42607(8) 0.54612(7) 0.0291(4) Uani 1 1 d . . . . .
H28 H 0.570642 0.432812 0.518966 0.035 Uiso 1 1 calc R U . . .
C29 C 0.43528(13) 0.45265(7) 0.55222(6) 0.0233(3) Uani 1 1 d . . . . .
H29 H 0.408231 0.477874 0.529328 0.028 Uiso 1 1 calc R U . . .
C35 C 0.50146(13) 0.54067(7) 0.65357(5) 0.0189(3) Uani 1 1 d . . . . .
C36 C 0.60721(13) 0.53846(7) 0.64143(6) 0.0239(3) Uani 1 1 d . . . . .
H36 H 0.655697 0.516426 0.659020 0.029 Uiso 1 1 calc R U . . .
C37 C 0.64008(14) 0.56898(7) 0.60327(6) 0.0257(3) Uani 1 1 d . . . . .
H37 H 0.711457 0.567119 0.594172 0.031 Uiso 1 1 calc R U . . .
C38 C 0.56950(13) 0.60236(7) 0.57811(6) 0.0219(3) Uani 1 1 d . . . . .
H38 H 0.591762 0.623132 0.551800 0.026 Uiso 1 1 calc R U . . .
C39 C 0.46545(12) 0.60462(6) 0.59241(5) 0.0173(3) Uani 1 1 d . . . . .
C40 C 0.45193(12) 0.50848(7) 0.69002(5) 0.0188(3) Uani 1 1 d . . . . .
C41 C 0.48730(13) 0.46882(7) 0.72251(6) 0.0215(3) Uani 1 1 d . . . . .
H41 H 0.557663 0.458387 0.729325 0.026 Uiso 1 1 calc R U . . .
C42 C 0.39568(13) 0.44780(7) 0.74285(5) 0.0204(3) Uani 1 1 d . . . . .
C45 C 0.38565(14) 0.40214(7) 0.77978(6) 0.0241(3) Uani 1 1 d . . . . .
C46 C 0.28230(16) 0.36852(9) 0.77490(7) 0.0347(4) Uani 1 1 d . . . . .
H46A H 0.223466 0.396031 0.776640 0.052 Uiso 1 1 calc R U . . .
H46B H 0.276422 0.339679 0.799491 0.052 Uiso 1 1 calc R U . . .
H46C H 0.280920 0.348338 0.745454 0.052 Uiso 1 1 calc R U . . .
C47 C 0.38695(17) 0.43255(9) 0.82649(6) 0.0327(4) Uani 1 1 d . . . . .
H47A H 0.449781 0.457043 0.828998 0.049 Uiso 1 1 calc R U . . .
H47B H 0.387544 0.402893 0.850617 0.049 Uiso 1 1 calc R U . . .
H47C H 0.324353 0.457110 0.829630 0.049 Uiso 1 1 calc R U . . .
C48 C 0.47802(17) 0.35954(9) 0.77617(7) 0.0359(4) Uani 1 1 d . . . . .
H48A H 0.478183 0.341337 0.745951 0.054 Uiso 1 1 calc R U . . .
H48B H 0.471186 0.329092 0.799517 0.054 Uiso 1 1 calc R U . . .
H48C H 0.543799 0.380914 0.780747 0.054 Uiso 1 1 calc R U . . .
C49 C 0.38229(12) 0.63965(6) 0.57280(5) 0.0167(3) Uani 1 1 d . . . . .
C50 C 0.37546(13) 0.67914(7) 0.53656(5) 0.0191(3) Uani 1 1 d . . . . .
H50 H 0.427996 0.688722 0.514884 0.023 Uiso 1 1 calc R U . . .
C51 C 0.27371(12) 0.70125(7) 0.53954(5) 0.0192(3) Uani 1 1 d . . . . .
C54 C 0.21895(14) 0.74700(7) 0.51102(6) 0.0230(3) Uani 1 1 d . . . . .
C55 C 0.12223(16) 0.71947(9) 0.48876(7) 0.0329(4) Uani 1 1 d . . . . .
H55A H 0.144061 0.687114 0.468980 0.049 Uiso 1 1 calc R U . . .
H55B H 0.085581 0.749110 0.470617 0.049 Uiso 1 1 calc R U . . .
H55C H 0.075161 0.704557 0.512449 0.049 Uiso 1 1 calc R U . . .
C56 C 0.18327(18) 0.79712(8) 0.54203(6) 0.0343(4) Uani 1 1 d . . . . .
H56A H 0.134331 0.781964 0.564896 0.052 Uiso 1 1 calc R U . . .
H56B H 0.148306 0.827245 0.523737 0.052 Uiso 1 1 calc R U . . .
H56C H 0.244330 0.814215 0.557302 0.052 Uiso 1 1 calc R U . . .
C57 C 0.29227(17) 0.77057(9) 0.47437(7) 0.0349(4) Uani 1 1 d . . . . .
H57A H 0.352230 0.789967 0.488785 0.052 Uiso 1 1 calc R U . . .
H57B H 0.254502 0.798809 0.455324 0.052 Uiso 1 1 calc R U . . .
H57C H 0.317235 0.738090 0.455427 0.052 Uiso 1 1 calc R U . . .
C58 C 0.42111(12) 0.70645(7) 0.66971(5) 0.0184(3) Uani 1 1 d . . . . .
Mo1 Mo 0.26785(2) 0.57439(2) 0.64862(2) 0.01411(5) Uani 1 1 d . . . . .
N1 N 0.22105(10) 0.67639(6) 0.57470(5) 0.0187(3) Uani 1 1 d . . . . .
N2 N 0.28847(10) 0.63885(5) 0.59489(4) 0.0157(2) Uani 1 1 d . . . . .
N3 N 0.43344(10) 0.57348(5) 0.62900(5) 0.0164(3) Uani 1 1 d . . . . .
N4 N 0.34508(10) 0.51093(5) 0.69210(4) 0.0176(2) Uani 1 1 d . . . . .
N5 N 0.30976(11) 0.47388(6) 0.72471(4) 0.0196(3) Uani 1 1 d . . . . .
P1 P 0.30687(3) 0.66763(2) 0.69146(2) 0.01595(8) Uani 1 1 d . . . . .
P2 P 0.25390(3) 0.48115(2) 0.60197(2) 0.01722(8) Uani 1 1 d . . . . .
O1 O 0.04314(9) 0.57590(5) 0.60726(4) 0.0249(3) Uani 1 1 d . . . . .
O2 O 0.10709(10) 0.57658(5) 0.72890(4) 0.0265(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 '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'
Mo Mo -0.0480 2.7340 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2960 0.4330 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Mo1 177.38(14) . . ?
O2 C2 Mo1 176.88(14) . . ?
C4 C3 C58 120.35(16) . . ?
C3 C4 C5 120.00(17) . . ?
C6 C5 C4 119.79(16) . . ?
C5 C6 C7 120.62(16) . . ?
C6 C7 C58 119.76(16) . . ?
C15 C10 C11 119.40(15) . . ?
C15 C10 P1 121.47(12) . . ?
C11 C10 P1 119.06(12) . . ?
C12 C11 C10 120.23(16) . . ?
C11 C12 C13 120.26(16) . . ?
C14 C13 C12 119.66(15) . . ?
C13 C14 C15 120.55(16) . . ?
C10 C15 C14 119.89(15) . . ?
C21 C16 C17 118.95(15) . . ?
C21 C16 P2 119.59(12) . . ?
C17 C16 P2 121.45(13) . . ?
C18 C17 C16 120.43(17) . . ?
C19 C18 C17 120.17(16) . . ?
C18 C19 C20 119.84(16) . . ?
C19 C20 C21 120.18(17) . . ?
C16 C21 C20 120.40(16) . . ?
C25 C24 C29 119.24(15) . . ?
C25 C24 P2 119.83(13) . . ?
C29 C24 P2 120.80(13) . . ?
C26 C25 C24 119.95(17) . . ?
C27 C26 C25 120.59(17) . . ?
C26 C27 C28 119.67(17) . . ?
C29 C28 C27 120.14(18) . . ?
C28 C29 C24 120.40(16) . . ?
N3 C35 C36 120.19(15) . . ?
N3 C35 C40 113.32(14) . . ?
C36 C35 C40 126.43(15) . . ?
C37 C36 C35 118.76(15) . . ?
C36 C37 C38 120.61(16) . . ?
C37 C38 C39 118.46(15) . . ?
N3 C39 C38 120.54(14) . . ?
N3 C39 C49 112.66(13) . . ?
C38 C39 C49 126.77(14) . . ?
N4 C40 C41 108.66(14) . . ?
N4 C40 C35 116.68(14) . . ?
C41 C40 C35 134.26(15) . . ?
C40 C41 C42 104.19(14) . . ?
N5 C42 C41 110.95(14) . . ?
N5 C42 C45 121.11(15) . . ?
C41 C42 C45 127.94(15) . . ?
C42 C45 C48 108.87(14) . . ?
C42 C45 C46 110.58(14) . . ?
C48 C45 C46 109.74(16) . . ?
C42 C45 C47 109.17(14) . . ?
C48 C45 C47 109.88(15) . . ?
C46 C45 C47 108.59(16) . . ?
N2 C49 C50 108.47(13) . . ?
N2 C49 C39 116.57(13) . . ?
C50 C49 C39 134.81(14) . . ?
C51 C50 C49 104.10(14) . . ?
N1 C51 C50 110.92(14) . . ?
N1 C51 C54 118.84(14) . . ?
C50 C51 C54 130.22(15) . . ?
C51 C54 C57 110.60(14) . . ?
C51 C54 C56 108.91(14) . . ?
C57 C54 C56 109.81(16) . . ?
C51 C54 C55 109.02(14) . . ?
C57 C54 C55 109.75(15) . . ?
C56 C54 C55 108.72(16) . . ?
C7 C58 C3 119.48(15) . . ?
C7 C58 P1 122.02(13) . . ?
C3 C58 P1 118.26(12) . . ?
C1 Mo1 C2 70.99(7) . . ?
C1 Mo1 N4 131.44(6) . . ?
C2 Mo1 N4 81.84(6) . . ?
C1 Mo1 N2 79.48(6) . . ?
C2 Mo1 N2 128.74(6) . . ?
N4 Mo1 N2 145.58(5) . . ?
C1 Mo1 N3 142.29(6) . . ?
C2 Mo1 N3 146.72(6) . . ?
N4 Mo1 N3 73.15(5) . . ?
N2 Mo1 N3 72.46(5) . . ?
C1 Mo1 P1 110.57(4) . . ?
C2 Mo1 P1 76.05(5) . . ?
N4 Mo1 P1 100.38(4) . . ?
N2 Mo1 P1 76.53(3) . . ?
N3 Mo1 P1 87.07(3) . . ?
C1 Mo1 P2 75.55(4) . . ?
C2 Mo1 P2 110.86(5) . . ?
N4 Mo1 P2 77.85(4) . . ?
N2 Mo1 P2 100.62(3) . . ?
N3 Mo1 P2 85.28(3) . . ?
P1 Mo1 P2 172.327(13) . . ?
N2 N1 C51 106.51(13) . . ?
N1 N2 C49 110.00(12) . . ?
N1 N2 Mo1 132.13(10) . . ?
C49 N2 Mo1 117.48(10) . . ?
C39 N3 C35 121.39(14) . . ?
C39 N3 Mo1 119.71(10) . . ?
C35 N3 Mo1 118.89(11) . . ?
N5 N4 C40 109.75(12) . . ?
N5 N4 Mo1 133.03(10) . . ?
C40 N4 Mo1 117.05(10) . . ?
N4 N5 C42 106.42(13) . . ?
C58 P1 C9 105.15(8) . . ?
C58 P1 C10 100.21(7) . . ?
C9 P1 C10 104.19(7) . . ?
C58 P1 Mo1 113.17(5) . . ?
C9 P1 Mo1 111.09(6) . . ?
C10 P1 Mo1 121.35(5) . . ?
C23 P2 C24 103.40(8) . . ?
C23 P2 C16 104.88(8) . . ?
C24 P2 C16 102.51(7) . . ?
C23 P2 Mo1 110.40(6) . . ?
C24 P2 Mo1 115.57(5) . . ?
C16 P2 Mo1 118.50(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.152(2) . ?
C1 Mo1 1.9624(17) . ?
C2 O2 1.147(2) . ?
C2 Mo1 1.9797(17) . ?
C3 C4 1.386(2) . ?
C3 C58 1.397(2) . ?
C4 C5 1.389(3) . ?
C5 C6 1.387(3) . ?
C6 C7 1.387(2) . ?
C7 C58 1.395(2) . ?
C9 P1 1.8222(16) . ?
C10 C15 1.393(2) . ?
C10 C11 1.400(2) . ?
C10 P1 1.8290(16) . ?
C11 C12 1.388(2) . ?
C12 C13 1.389(3) . ?
C13 C14 1.388(2) . ?
C14 C15 1.393(2) . ?
C16 C21 1.389(2) . ?
C16 C17 1.397(2) . ?
C16 P2 1.8304(16) . ?
C17 C18 1.390(3) . ?
C18 C19 1.383(3) . ?
C19 C20 1.385(2) . ?
C20 C21 1.393(2) . ?
C23 P2 1.8248(17) . ?
C24 C25 1.393(2) . ?
C24 C29 1.396(2) . ?
C24 P2 1.8297(17) . ?
C25 C26 1.391(3) . ?
C26 C27 1.383(3) . ?
C27 C28 1.389(3) . ?
C28 C29 1.387(2) . ?
C35 N3 1.355(2) . ?
C35 C36 1.396(2) . ?
C35 C40 1.444(2) . ?
C36 C37 1.385(3) . ?
C37 C38 1.392(2) . ?
C38 C39 1.393(2) . ?
C39 N3 1.352(2) . ?
C39 C49 1.448(2) . ?
C40 N4 1.366(2) . ?
C40 C41 1.391(2) . ?
C41 C42 1.398(2) . ?
C42 N5 1.356(2) . ?
C42 C45 1.510(2) . ?
C45 C48 1.531(2) . ?
C45 C46 1.532(3) . ?
C45 C47 1.538(2) . ?
C49 N2 1.362(2) . ?
C49 C50 1.397(2) . ?
C50 C51 1.396(2) . ?
C51 N1 1.356(2) . ?
C51 C54 1.510(2) . ?
C54 C57 1.524(3) . ?
C54 C56 1.531(2) . ?
C54 C55 1.531(3) . ?
C58 P1 1.8213(16) . ?
Mo1 N4 2.1679(13) . ?
Mo1 N2 2.1733(13) . ?
Mo1 N3 2.1899(13) . ?
Mo1 P1 2.5218(4) . ?
Mo1 P2 2.5371(4) . ?
N1 N2 1.3512(18) . ?
N4 N5 1.3548(18) . ?
