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#$Date: 2025-04-05 06:06:48 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/77/7717775.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_7717775
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         'C41 H31 F6 Mo N5 O2 P2'
_chemical_formula_sum            'C41 H31 F6 Mo N5 O2 P2'
_chemical_formula_weight         897.59
_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
_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                 103.9270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8694(2)
_cell_length_b                   17.5030(2)
_cell_length_c                   16.2883(2)
_cell_measurement_reflns_used    38057
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.5230
_cell_measurement_theta_min      3.7410
_cell_volume                     3837.85(9)
_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 1.000
_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  0.0484
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            64919
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.074
_diffrn_reflns_theta_min         3.766
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.224
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81731
_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            orange
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         7276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0513P)²+4.1422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6704
_reflns_number_total             7276
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03264k2.cif
_cod_data_source_block           20230510AEN
_cod_depositor_comments
'Adding full bibliography for 7717773--7717778.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7717775
_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.4820(2) 0.11576(19) 0.68528(19) 0.0432(7) Uani 1 1 d . . . . .
C2 C 0.5780(2) 0.1978(2) 0.7749(2) 0.0450(7) Uani 1 1 d . . . . .
C3 C 0.3842(2) 0.24849(18) 0.96185(17) 0.0375(6) Uani 1 1 d . . . . .
H3 H 0.372804 0.301719 0.966030 0.045 Uiso 1 1 calc R U . . .
C4 C 0.3794(2) 0.2004(2) 1.02851(18) 0.0449(7) Uani 1 1 d . . . . .
H4 H 0.365269 0.220843 1.078374 0.054 Uiso 1 1 calc R U . . .
C5 C 0.3952(2) 0.1224(2) 1.02245(19) 0.0487(8) Uani 1 1 d . . . . .
H5 H 0.393426 0.089757 1.068684 0.058 Uiso 1 1 calc R U . . .
C6 C 0.4134(3) 0.09230(19) 0.9493(2) 0.0482(7) Uani 1 1 d . . . . .
H6 H 0.422067 0.038794 0.944448 0.058 Uiso 1 1 calc R U . . .
C7 C 0.4189(2) 0.14061(16) 0.88245(17) 0.0378(6) Uani 1 1 d . . . . .
H7 H 0.431958 0.119815 0.832328 0.045 Uiso 1 1 calc R U . . .
C9 C 0.5015(2) 0.35684(16) 0.85558(17) 0.0347(6) Uani 1 1 d . . . . .
H9A H 0.565701 0.333429 0.881947 0.052 Uiso 1 1 calc R U . . .
H9B H 0.474443 0.381568 0.899144 0.052 Uiso 1 1 calc R U . . .
H9C H 0.510646 0.395046 0.814107 0.052 Uiso 1 1 calc R U . . .
C10 C 0.29476(18) 0.33020(15) 0.77785(15) 0.0303(5) Uani 1 1 d . . . . .
C11 C 0.2867(2) 0.40633(17) 0.75254(17) 0.0376(6) Uani 1 1 d . . . . .
H11 H 0.344497 0.434391 0.749955 0.045 Uiso 1 1 calc R U . . .
C12 C 0.1939(2) 0.44146(19) 0.73099(19) 0.0453(7) Uani 1 1 d . . . . .
H12 H 0.188786 0.493712 0.714751 0.054 Uiso 1 1 calc R U . . .
C13 C 0.1093(2) 0.4007(2) 0.73311(19) 0.0470(8) Uani 1 1 d . . . . .
H13 H 0.046088 0.424791 0.717927 0.056 Uiso 1 1 calc R U . . .
C14 C 0.1166(2) 0.32452(19) 0.75742(19) 0.0433(7) Uani 1 1 d . . . . .
H14 H 0.058257 0.296440 0.758473 0.052 Uiso 1 1 calc R U . . .
C15 C 0.2088(2) 0.28921(17) 0.78021(17) 0.0354(6) Uani 1 1 d . . . . .
H15 H 0.213610 0.237203 0.797415 0.042 Uiso 1 1 calc R U . . .
C16 C 0.4921(2) 0.25903(18) 0.45819(18) 0.0388(6) Uani 1 1 d . . . . .
C17 C 0.4022(2) 0.2796(2) 0.40307(19) 0.0519(8) Uani 1 1 d . . . . .
H17 H 0.342863 0.253876 0.406025 0.062 Uiso 1 1 calc R U . . .
C18 C 0.3988(3) 0.3373(3) 0.3441(2) 0.0621(10) Uani 1 1 d . . . . .
H18 H 0.336992 0.351488 0.307774 0.075 Uiso 1 1 calc R U . . .
C19 C 0.4837(3) 0.3736(2) 0.3380(2) 0.0584(9) Uani 1 1 d . . . . .
H19 H 0.480978 0.412250 0.296598 0.070 Uiso 1 1 calc R U . . .
C20 C 0.5736(3) 0.35461(19) 0.3918(2) 0.0480(7) Uani 1 1 d . . . . .
H20 H 0.632462 0.380266 0.387389 0.058 Uiso 1 1 calc R U . . .
C21 C 0.5779(2) 0.29790(17) 0.45238(18) 0.0396(6) Uani 1 1 d . . . . .
H21 H 0.639618 0.285603 0.489984 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4012(2) 0.1195(2) 0.4866(2) 0.0526(8) Uani 1 1 d . . . . .
H23A H 0.407832 0.071744 0.518845 0.079 Uiso 1 1 calc R U . . .
H23B H 0.407560 0.109007 0.429069 0.079 Uiso 1 1 calc R U . . .
H23C H 0.335916 0.142159 0.484229 0.079 Uiso 1 1 calc R U . . .
C24 C 0.61314(19) 0.13580(14) 0.53760(17) 0.0305(5) Uani 1 1 d . . . . .
C25 C 0.6928(2) 0.13889(19) 0.60755(18) 0.0411(7) Uani 1 1 d . . . . .
H25 H 0.687969 0.167718 0.655819 0.049 Uiso 1 1 calc R U . . .
C26 C 0.7797(2) 0.0998(2) 0.60706(19) 0.0468(7) Uani 1 1 d . . . . .
H26 H 0.834212 0.101931 0.655191 0.056 Uiso 1 1 calc R U . . .
C27 C 0.7875(2) 0.05789(17) 0.53716(18) 0.0379(6) Uani 1 1 d . . . . .
H27 H 0.846470 0.030021 0.537864 0.046 Uiso 1 1 calc R U . . .
C28 C 0.7097(2) 0.05656(17) 0.46653(18) 0.0388(6) Uani 1 1 d . . . . .
H28 H 0.715772 0.028960 0.417793 0.047 Uiso 1 1 calc R U . . .
C29 C 0.6224(2) 0.09545(17) 0.46626(18) 0.0379(6) Uani 1 1 d . . . . .
H29 H 0.568886 0.094525 0.417291 0.046 Uiso 1 1 calc R U . . .
C31 C 0.43893(19) 0.38798(15) 0.59369(16) 0.0299(5) Uani 1 1 d . . . . .
C32 C 0.3901(2) 0.44907(16) 0.54714(18) 0.0360(6) Uani 1 1 d . . . . .
H32 H 0.425512 0.493839 0.539186 0.043 Uiso 1 1 calc R U . . .
C33 C 0.2886(2) 0.44349(17) 0.51243(18) 0.0390(6) Uani 1 1 d . . . . .
H33 H 0.254032 0.484752 0.480446 0.047 Uiso 1 1 calc R U . . .
C34 C 0.2378(2) 0.37837(17) 0.52418(16) 0.0349(6) Uani 1 1 d . . . . .
H34 H 0.168343 0.374244 0.500508 0.042 Uiso 1 1 calc R U . . .
C35 C 0.29012(18) 0.31861(15) 0.57145(15) 0.0288(5) Uani 1 1 d . . . . .
C36 C 0.54384(18) 0.38399(14) 0.63463(16) 0.0282(5) Uani 1 1 d . . . . .
C39 C 0.70127(19) 0.39373(15) 0.69299(16) 0.0307(5) Uani 1 1 d . . . . .
C40 C 0.62174(19) 0.43527(15) 0.64616(16) 0.0310(5) Uani 1 1 d . . . . .
H40 H 0.620968 0.486493 0.626730 0.037 Uiso 1 1 calc R U . . .
C41 C 0.8034(2) 0.42256(17) 0.72931(17) 0.0358(6) Uani 1 1 d . . . . .
C45 C 0.24892(18) 0.24707(15) 0.59190(15) 0.0286(5) Uani 1 1 d . . . . .
C46 C 0.15399(19) 0.21690(15) 0.57535(16) 0.0311(5) Uani 1 1 d . . . . .
H46 H 0.094005 0.238029 0.542341 0.037 Uiso 1 1 calc R U . . .
C47 C 0.16817(19) 0.14818(15) 0.61890(17) 0.0313(5) Uani 1 1 d . . . . .
C50 C 0.0910(2) 0.09243(16) 0.62660(19) 0.0371(6) Uani 1 1 d . . . . .
C55 C 0.40563(18) 0.21883(15) 0.88860(16) 0.0294(5) Uani 1 1 d . . . . .
F1 F 0.82921(13) 0.47710(10) 0.68093(11) 0.0461(4) Uani 1 1 d . . . . .
F2 F 0.81283(15) 0.45551(13) 0.80501(11) 0.0584(5) Uani 1 1 d . . . . .
F3 F 0.87251(13) 0.36841(11) 0.73836(15) 0.0587(5) Uani 1 1 d . . . . .
F4 F 0.10165(14) 0.06689(11) 0.70642(12) 0.0539(5) Uani 1 1 d . . . . .
F5 F 0.00119(13) 0.12278(13) 0.60559(18) 0.0759(7) Uani 1 1 d . . . . .
F6 F 0.09095(17) 0.02856(12) 0.58162(14) 0.0653(6) Uani 1 1 d . . . . .
Mo1 Mo 0.46939(2) 0.22835(2) 0.67816(2) 0.02453(8) Uani 1 1 d . . . . .
N1 N 0.67595(15) 0.32205(12) 0.70983(14) 0.0304(4) Uani 1 1 d . . . . .
N2 N 0.57806(15) 0.31641(12) 0.67325(13) 0.0282(4) Uani 1 1 d . . . . .
N3 N 0.38890(15) 0.32437(12) 0.60534(13) 0.0271(4) Uani 1 1 d . . . . .
N4 N 0.31423(15) 0.19665(12) 0.64209(13) 0.0271(4) Uani 1 1 d . . . . .
N5 N 0.26419(15) 0.13507(12) 0.65906(14) 0.0291(4) Uani 1 1 d . . . . .
P1 P 0.41553(4) 0.28325(4) 0.80256(4) 0.02583(14) Uani 1 1 d . . . . .
P2 P 0.49789(5) 0.18567(4) 0.53796(4) 0.03076(15) Uani 1 1 d . . . . .
O1 O 0.48858(17) 0.04923(13) 0.68642(15) 0.0523(6) Uani 1 1 d . . . . .
O2 O 0.64054(16) 0.18357(16) 0.83416(15) 0.0593(7) 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 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 177.6(3) . . ?
O2 C2 Mo1 176.0(3) . . ?
C4 C3 C55 120.2(3) . . ?
C3 C4 C5 120.1(3) . . ?
C6 C5 C4 120.0(3) . . ?
C5 C6 C7 119.9(3) . . ?
C55 C7 C6 120.5(3) . . ?
C11 C10 C15 119.4(2) . . ?
C11 C10 P1 120.1(2) . . ?
C15 C10 P1 120.4(2) . . ?
C10 C11 C12 120.1(3) . . ?
C13 C12 C11 120.3(3) . . ?
C12 C13 C14 120.0(3) . . ?
C13 C14 C15 120.2(3) . . ?
C14 C15 C10 120.0(3) . . ?
C21 C16 C17 118.3(3) . . ?
C21 C16 P2 120.2(2) . . ?
C17 C16 P2 121.5(2) . . ?
C18 C17 C16 120.7(3) . . ?
C19 C18 C17 120.3(3) . . ?
C18 C19 C20 120.4(3) . . ?
C19 C20 C21 120.0(3) . . ?
C20 C21 C16 120.3(3) . . ?
C25 C24 C29 119.4(2) . . ?
C25 C24 P2 120.4(2) . . ?
C29 C24 P2 120.2(2) . . ?
C24 C25 C26 119.9(3) . . ?
C27 C26 C25 120.5(3) . . ?
C28 C27 C26 119.8(3) . . ?
C27 C28 C29 120.2(3) . . ?
C28 C29 C24 120.1(3) . . ?
N3 C31 C32 120.8(2) . . ?
N3 C31 C36 112.9(2) . . ?
C32 C31 C36 126.3(2) . . ?
C33 C32 C31 118.8(3) . . ?
C34 C33 C32 120.3(2) . . ?
C33 C34 C35 118.8(2) . . ?
N3 C35 C34 120.7(2) . . ?
N3 C35 C45 112.8(2) . . ?
C34 C35 C45 126.4(2) . . ?
N2 C36 C40 109.0(2) . . ?
N2 C36 C31 116.8(2) . . ?
C40 C36 C31 134.2(2) . . ?
N1 C39 C40 112.8(2) . . ?
N1 C39 C41 120.3(2) . . ?
C40 C39 C41 126.7(2) . . ?
C36 C40 C39 103.1(2) . . ?
F3 C41 F2 107.3(2) . . ?
F3 C41 F1 106.6(2) . . ?
F2 C41 F1 104.7(2) . . ?
F3 C41 C39 113.2(2) . . ?
F2 C41 C39 112.7(2) . . ?
F1 C41 C39 111.8(2) . . ?
N4 C45 C46 109.2(2) . . ?
N4 C45 C35 116.7(2) . . ?
C46 C45 C35 134.0(2) . . ?
C45 C46 C47 102.7(2) . . ?
N5 C47 C46 113.3(2) . . ?
N5 C47 C50 119.7(2) . . ?
C46 C47 C50 126.9(2) . . ?
F5 C50 F6 108.5(3) . . ?
F5 C50 F4 105.1(2) . . ?
F6 C50 F4 103.7(2) . . ?
F5 C50 C47 111.7(2) . . ?
F6 C50 C47 114.3(2) . . ?
F4 C50 C47 112.8(2) . . ?
C7 C55 C3 119.2(3) . . ?
C7 C55 P1 121.1(2) . . ?
C3 C55 P1 119.7(2) . . ?
C2 Mo1 C1 69.12(14) . . ?
C2 Mo1 N4 131.72(10) . . ?
C1 Mo1 N4 80.12(10) . . ?
C2 Mo1 N2 79.57(11) . . ?
C1 Mo1 N2 131.07(10) . . ?
N4 Mo1 N2 145.76(8) . . ?
C2 Mo1 N3 145.93(12) . . ?
C1 Mo1 N3 144.91(11) . . ?
N4 Mo1 N3 72.95(8) . . ?
N2 Mo1 N3 72.81(8) . . ?
C2 Mo1 P1 77.15(9) . . ?
C1 Mo1 P1 111.87(9) . . ?
N4 Mo1 P1 81.24(6) . . ?
N2 Mo1 P1 95.85(6) . . ?
N3 Mo1 P1 86.10(5) . . ?
C2 Mo1 P2 112.76(9) . . ?
C1 Mo1 P2 74.18(9) . . ?
N4 Mo1 P2 92.33(6) . . ?
N2 Mo1 P2 85.15(6) . . ?
N3 Mo1 P2 84.71(5) . . ?
P1 Mo1 P2 170.02(2) . . ?
N2 N1 C39 105.2(2) . . ?
N1 N2 C36 109.9(2) . . ?
N1 N2 Mo1 132.05(16) . . ?
C36 N2 Mo1 117.60(16) . . ?
C31 N3 C35 120.6(2) . . ?
C31 N3 Mo1 119.65(16) . . ?
C35 N3 Mo1 119.74(16) . . ?
N5 N4 C45 109.6(2) . . ?
N5 N4 Mo1 132.70(16) . . ?
C45 N4 Mo1 117.68(16) . . ?
N4 N5 C47 105.1(2) . . ?
C10 P1 C9 104.34(12) . . ?
C10 P1 C55 102.28(12) . . ?
C9 P1 C55 103.50(12) . . ?
C10 P1 Mo1 115.48(8) . . ?
C9 P1 Mo1 111.35(9) . . ?
C55 P1 Mo1 118.27(9) . . ?
C16 P2 C23 102.75(17) . . ?
C16 P2 C24 102.98(12) . . ?
C23 P2 C24 104.15(14) . . ?
C16 P2 Mo1 116.67(10) . . ?
C23 P2 Mo1 110.26(11) . . ?
C24 P2 Mo1 118.25(9) . . ?
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 1.168(4) . ?
C1 Mo1 1.979(3) . ?
C2 O2 1.159(4) . ?
C2 Mo1 1.974(3) . ?
C3 C4 1.388(4) . ?
C3 C55 1.397(4) . ?
C4 C5 1.390(5) . ?
C5 C6 1.381(5) . ?
C6 C7 1.395(4) . ?
C7 C55 1.388(4) . ?
C9 P1 1.825(3) . ?
C10 C11 1.391(4) . ?
C10 C15 1.400(4) . ?
C10 P1 1.822(3) . ?
C11 C12 1.393(4) . ?
C12 C13 1.381(5) . ?
C13 C14 1.387(5) . ?
C14 C15 1.389(4) . ?
C16 C21 1.394(4) . ?
C16 C17 1.397(4) . ?
C16 P2 1.815(3) . ?
C17 C18 1.386(5) . ?
C18 C19 1.363(6) . ?
C19 C20 1.381(5) . ?
C20 C21 1.391(4) . ?
C23 P2 1.816(3) . ?
C24 C25 1.384(4) . ?
C24 C29 1.392(4) . ?
C24 P2 1.823(3) . ?
C25 C26 1.387(4) . ?
C26 C27 1.381(4) . ?
C27 C28 1.375(4) . ?
C28 C29 1.389(4) . ?
C31 N3 1.349(3) . ?
C31 C32 1.389(4) . ?
C31 C36 1.449(4) . ?
C32 C33 1.389(4) . ?
C33 C34 1.377(4) . ?
C34 C35 1.395(4) . ?
C35 N3 1.352(3) . ?
C35 C45 1.448(4) . ?
C36 N2 1.370(3) . ?
C36 C40 1.382(4) . ?
C39 N1 1.349(3) . ?
C39 C40 1.386(4) . ?
C39 C41 1.486(4) . ?
C41 F3 1.331(3) . ?
C41 F2 1.339(3) . ?
C41 F1 1.340(3) . ?
C45 N4 1.382(3) . ?
C45 C46 1.384(4) . ?
C46 C47 1.386(4) . ?
C47 N5 1.355(3) . ?
C47 C50 1.476(4) . ?
C50 F5 1.321(3) . ?
C50 F6 1.337(3) . ?
C50 F4 1.349(4) . ?
C55 P1 1.829(3) . ?
Mo1 N4 2.162(2) . ?
Mo1 N2 2.171(2) . ?
Mo1 N3 2.200(2) . ?
Mo1 P1 2.5131(6) . ?
Mo1 P2 2.5227(7) . ?
N1 N2 1.349(3) . ?
N4 N5 1.346(3) . ?
