#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:06:48 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/77/7717776.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_7717776
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         'C37 H45 Mo N5 O2 P2'
_chemical_formula_sum            'C37 H45 Mo N5 O2 P2'
_chemical_formula_weight         749.66
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2024-11-15 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.044(2)
_cell_angle_beta                 102.445(5)
_cell_angle_gamma                92.558(6)
_cell_formula_units_Z            4
_cell_length_a                   11.4341(9)
_cell_length_b                   14.8708(5)
_cell_length_c                   21.8140(4)
_cell_measurement_reflns_used    9552
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.93
_cell_measurement_theta_min      4.02
_cell_volume                     3618.2(3)
_computing_cell_refinement
; 
 CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023) 
;
_computing_data_collection
'CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)'
_computing_data_reduction
; 
 CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ & ω scans'
_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  0.105
_diffrn_reflns_av_unetI/netI     0.158
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43928
_diffrn_reflns_theta_full        63.602
_diffrn_reflns_theta_max         74.826
_diffrn_reflns_theta_min         2.975
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.112
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         4.56
_refine_diff_density_min         -2.18
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.7807
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         12287
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.1057
_refine_ls_shift/su_max          0.0086900
_refine_ls_shift/su_mean         0.0001289
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.19P)² +81.22P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3126
_refine_ls_wR_factor_gt          0.2810
_refine_ls_wR_factor_ref         0.3126
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                8187
_reflns_number_total             14028
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1378
_oxford_refine_ls_scale          0.3801(16)
_oxford_reflns_number_all        12288
_cod_data_source_file            d4dt03264k2.cif
_cod_data_source_block           20231108ArnoN
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7717773--7717778.cif.
;
_cod_original_sg_symbol_Hall     '- P 1'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7717776
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_oxford_refine_ls_r_factor_all   0.1378
_oxford_refine_ls_wr_factor_all  0.3126
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.3508(14) 0.0727(8) 0.1086(6) 0.0473 1.0000 Uani . U . . . .
C2 C 0.1591(14) 0.1177(9) 0.0762(6) 0.0437 1.0000 Uani . . . . . .
C88 C 0.0580(10) 0.8018(8) 0.2547(5) 0.0336 1.0000 Uani . . . . . .
C89 C 0.1411(10) 0.8340(9) 0.2218(5) 0.0361 1.0000 Uani . . . . . .
H4 H 0.2039 0.7972 0.2167 0.0398 1.0000 Uiso . . . . . .
C5 C 0.1343(11) 0.9191(10) 0.1978(6) 0.0424 1.0000 Uani . . . . . .
H5 H 0.1920 0.9402 0.1750 0.0505 1.0000 Uiso . . . . . .
C6 C 0.0444(14) 0.9739(9) 0.2049(6) 0.0491 1.0000 Uani . . . . . .
H6 H 0.0407 1.0327 0.1888 0.0610 1.0000 Uiso . . . . . .
C7 C -0.0404(15) 0.9417(11) 0.2375(7) 0.0609 1.0000 Uani . . . . . .
H7 H -0.1028 0.9788 0.2434 0.0731 1.0000 Uiso . . . . . .
C8 C -0.0342(13) 0.8556(9) 0.2616(6) 0.0447 1.0000 Uani . . . . . .
H8 H -0.0943 0.8318 0.2824 0.0536 1.0000 Uiso . . . . . .
C10 C -0.0784(12) 0.6460(9) 0.2829(6) 0.0444 1.0000 Uani . . . . . .
H101 H -0.1176 0.6714 0.3141 0.0637 1.0000 Uiso . . . . . .
H102 H -0.0769 0.5800 0.2879 0.0637 1.0000 Uiso . . . . . .
H103 H -0.1236 0.6593 0.2405 0.0637 1.0000 Uiso . . . . . .
C11 C 0.1367(11) 0.6238(8) 0.2417(5) 0.0364 1.0000 Uani . . . . . .
H111 H 0.0919 0.6310 0.1981 0.0542 1.0000 Uiso . . . . . .
H112 H 0.1300 0.5603 0.2533 0.0542 1.0000 Uiso . . . . . .
H113 H 0.2209 0.6419 0.2445 0.0542 1.0000 Uiso . . . . . .
C12 C 0.4383(11) 0.3122(9) 0.2463(5) 0.0368 1.0000 Uani . . . . . .
C13 C 0.5285(12) 0.3746(9) 0.2377(6) 0.0440 1.0000 Uani . . . . . .
H13 H 0.5840 0.3577 0.2134 0.0495 1.0000 Uiso . . . . . .
C14 C 0.5384(13) 0.4594(10) 0.2631(7) 0.0514 1.0000 Uani . . . . . .
H14 H 0.5999 0.5006 0.2571 0.0614 1.0000 Uiso . . . . . .
C15 C 0.4550(14) 0.4853(9) 0.2975(6) 0.0477 1.0000 Uani . . . . . .
H15 H 0.4611 0.5443 0.3150 0.0554 1.0000 Uiso . . . . . .
C16 C 0.3650(11) 0.4254(9) 0.3060(6) 0.0395 1.0000 Uani . . . . . .
H16 H 0.3087 0.4431 0.3299 0.0451 1.0000 Uiso . . . . . .
C17 C 0.3576(10) 0.3413(10) 0.2811(5) 0.0398 1.0000 Uani . . . . . .
H17 H 0.2955 0.3010 0.2871 0.0493 1.0000 Uiso . . . . . .
C19 C 0.5744(12) 0.1661(11) 0.2182(6) 0.0507 1.0000 Uani . . . . . .
H191 H 0.6177 0.2014 0.1916 0.0773 1.0000 Uiso . . . . . .
H192 H 0.5734 0.1020 0.2069 0.0773 1.0000 Uiso . . . . . .
H193 H 0.6165 0.1743 0.2624 0.0773 1.0000 Uiso . . . . . .
C20 C 0.3580(12) 0.1301(10) 0.2608(6) 0.0443 1.0000 Uani . . . . . .
H201 H 0.4019 0.1420 0.3041 0.0705 1.0000 Uiso . . . . . .
H202 H 0.3655 0.0670 0.2498 0.0705 1.0000 Uiso . . . . . .
H203 H 0.2733 0.1421 0.2572 0.0705 1.0000 Uiso . . . . . .
C21 C 0.2814(11) 0.8230(9) 0.5555(5) 0.0366 1.0000 Uani . . . . . .
C22 C 0.2089(11) 0.8603(8) 0.5928(5) 0.0356 1.0000 Uani . . . . . .
H22 H 0.1434 0.8247 0.6024 0.0409 1.0000 Uiso . . . . . .
C23 C 0.2311(12) 0.9469(9) 0.6145(6) 0.0417 1.0000 Uani . . . . . .
H23 H 0.1818 0.9708 0.6399 0.0494 1.0000 Uiso . . . . . .
C24 C 0.3259(12) 1.0002(9) 0.6002(6) 0.0402 1.0000 Uani . . . . . .
H24 H 0.3421 1.0600 0.6156 0.0472 1.0000 Uiso . . . . . .
C25 C 0.3959(11) 0.9633(10) 0.5630(6) 0.0458 1.0000 Uani . . . . . .
H25 H 0.4594 0.9988 0.5524 0.0528 1.0000 Uiso . . . . . .
C26 C 0.3741(11) 0.8761(9) 0.5406(5) 0.0397 1.0000 Uani . . . . . .
H26 H 0.4230 0.8523 0.5147 0.0464 1.0000 Uiso . . . . . .
C28 C 0.1472(12) 0.6556(9) 0.5638(5) 0.0421 1.0000 Uani . . . . . .
H281 H 0.1767 0.6608 0.6094 0.0641 1.0000 Uiso . . . . . .
H282 H 0.1340 0.5916 0.5519 0.0641 1.0000 Uiso . . . . . .
H283 H 0.0708 0.6854 0.5518 0.0641 1.0000 Uiso . . . . . .
C29 C 0.3931(13) 0.6590(10) 0.5648(6) 0.0472 1.0000 Uani . . . . . .
H291 H 0.4605 0.6843 0.5483 0.0712 1.0000 Uiso . . . . . .
H292 H 0.3862 0.5935 0.5577 0.0712 1.0000 Uiso . . . . . .
H293 H 0.4056 0.6722 0.6095 0.0712 1.0000 Uiso . . . . . .
C30 C 0.2104(10) 0.3198(8) -0.0537(5) 0.0341 1.0000 Uani . . . . . .
C31 C 0.2778(11) 0.3614(9) -0.0926(6) 0.0398 1.0000 Uani . . . . . .
H31 H 0.3419 0.3298 -0.1035 0.0461 1.0000 Uiso . . . . . .
C32 C 0.2558(12) 0.4463(10) -0.1153(6) 0.0440 1.0000 Uani . . . . . .
H32 H 0.3037 0.4728 -0.1418 0.0535 1.0000 Uiso . . . . . .
C33 C 0.1631(12) 0.4927(10) -0.1006(6) 0.0456 1.0000 Uani . . . . . .
H33 H 0.1462 0.5511 -0.1168 0.0522 1.0000 Uiso . . . . . .
C34 C 0.0944(12) 0.4518(10) -0.0613(6) 0.0480 1.0000 Uani . . . . . .
H34 H 0.0315 0.4835 -0.0499 0.0555 1.0000 Uiso . . . . . .
C35 C 0.1175(11) 0.3678(9) -0.0381(5) 0.0375 1.0000 Uani . . . . . .
H35 H 0.0703 0.3427 -0.0110 0.0447 1.0000 Uiso . . . . . .
C37 C 0.0958(12) 0.1484(9) -0.0623(6) 0.0448 1.0000 Uani . . . . . .
H371 H 0.0842 0.1573 -0.1075 0.0673 1.0000 Uiso . . . . . .
H372 H 0.0278 0.1732 -0.0475 0.0673 1.0000 Uiso . . . . . .
H373 H 0.0989 0.0842 -0.0529 0.0673 1.0000 Uiso . . . . . .
C38 C 0.3417(12) 0.1616(9) -0.0634(6) 0.0437 1.0000 Uani . . . . . .
H381 H 0.3105 0.1644 -0.1086 0.0663 1.0000 Uiso . . . . . .
H382 H 0.3544 0.0980 -0.0515 0.0663 1.0000 Uiso . . . . . .
H383 H 0.4184 0.1958 -0.0519 0.0663 1.0000 Uiso . . . . . .
C40 C 0.0864(10) 0.8822(8) 0.4280(5) 0.0291 1.0000 Uani . . . . . .
C41 C 0.0782(10) 0.9737(8) 0.4303(5) 0.0338 1.0000 Uani . . . . . .
H41 H 0.0148 0.9988 0.4453 0.0414 1.0000 Uiso . . . . . .
C42 C 0.1600(11) 1.0283(9) 0.4111(6) 0.0378 1.0000 Uani . . . . . .
H42 H 0.1593 1.0919 0.4140 0.0424 1.0000 Uiso . . . . . .
C43 C 0.2518(10) 0.9901(8) 0.3846(5) 0.0309 1.0000 Uani . . . . . .
H43 H 0.3095 1.0278 0.3689 0.0369 1.0000 Uiso . . . . . .
C44 C 0.2560(9) 0.8988(8) 0.3836(4) 0.0289 1.0000 Uani . . . . . .
C45 C 0.0005(10) 0.8135(7) 0.4423(5) 0.0292 1.0000 Uani . . . . . .
C46 C -0.1089(10) 0.8160(8) 0.4603(5) 0.0322 1.0000 Uani . . . . . .
H46 H -0.1472 0.8675 0.4702 0.0346 1.0000 Uiso . . . . . .
C47 C -0.1483(10) 0.7264(8) 0.4598(5) 0.0307 1.0000 Uani . . . . . .
C50 C -0.2615(10) 0.6878(8) 0.4767(5) 0.0324 1.0000 Uani . . . . . .
C51 C -0.2366(12) 0.6828(10) 0.5496(6) 0.0463 1.0000 Uani . . . . . .
H511 H -0.3106 0.6593 0.5617 0.0706 1.0000 Uiso . . . . . .
H512 H -0.2144 0.7422 0.5678 0.0706 1.0000 Uiso . . . . . .
H513 H -0.1728 0.6413 0.5641 0.0706 1.0000 Uiso . . . . . .
C52 C -0.2916(12) 0.5947(9) 0.4507(7) 0.0470 1.0000 Uani . . . . . .
H521 H -0.3028 0.5953 0.4047 0.0712 1.0000 Uiso . . . . . .
H522 H -0.3656 0.5711 0.4618 0.0712 1.0000 Uiso . . . . . .
H523 H -0.2261 0.5551 0.4680 0.0712 1.0000 Uiso . . . . . .
C53 C -0.3655(11) 0.7510(9) 0.4562(6) 0.0378 1.0000 Uani . . . . . .
H531 H -0.3813 0.7586 0.4105 0.0556 1.0000 Uiso . . . . . .
H532 H -0.3455 0.8095 0.4770 0.0556 1.0000 Uiso . . . . . .
H533 H -0.4380 0.7241 0.4677 0.0556 1.0000 Uiso . . . . . .
C54 C 0.3342(10) 0.8468(8) 0.3557(5) 0.0278 1.0000 Uani . . . . . .
C57 C 0.4501(10) 0.7898(8) 0.2984(5) 0.0309 1.0000 Uani . . . . . .
C58 C 0.4188(10) 0.8714(8) 0.3200(5) 0.0294 1.0000 Uani . . . . . .
H58 H 0.4475 0.9296 0.3126 0.0349 1.0000 Uiso . . . . . .
C59 C 0.5309(11) 0.7753(9) 0.2521(5) 0.0382 1.0000 Uani . . . . . .
C60 C 0.4606(16) 0.7236(17) 0.1961(7) 0.0901 1.0000 Uani . . . . . .
H601 H 0.5141 0.7095 0.1685 0.1320 1.0000 Uiso . . . . . .
H602 H 0.3956 0.7593 0.1743 0.1320 1.0000 Uiso . . . . . .
H603 H 0.4275 0.6672 0.2107 0.1320 1.0000 Uiso . . . . . .
C61 C 0.6384(17) 0.7259(15) 0.2828(8) 0.0774 1.0000 Uani . . . . . .
H611 H 0.6147 0.6697 0.3001 0.1200 1.0000 Uiso . . . . . .
H612 H 0.6875 0.7641 0.3170 0.1200 1.0000 Uiso . . . . . .
H613 H 0.6872 0.7143 0.2519 0.1200 1.0000 Uiso . . . . . .
C62 C 0.571(2) 0.8665(14) 0.2290(10) 0.0928 1.0000 Uani . . . . . .
H621 H 0.6287 0.8574 0.2022 0.1395 1.0000 Uiso . . . . . .
H622 H 0.6104 0.9047 0.2651 0.1395 1.0000 Uiso . . . . . .
H623 H 0.5020 0.8970 0.2049 0.1395 1.0000 Uiso . . . . . .
C64 C 0.2493(9) 0.3988(7) 0.1180(4) 0.0243 1.0000 Uani . . . . . .
C65 C 0.2596(10) 0.4908(8) 0.1159(5) 0.0309 1.0000 Uani . . . . . .
H65 H 0.2051 0.5269 0.1306 0.0388 1.0000 Uiso . . . . . .
C66 C 0.3520(12) 0.5297(8) 0.0909(6) 0.0401 1.0000 Uani . . . . . .
H66 H 0.3588 0.5939 0.0898 0.0535 1.0000 Uiso . . . . . .
C67 C 0.4314(10) 0.4762(8) 0.0708(5) 0.0313 1.0000 Uani . . . . . .
H67 H 0.4956 0.5035 0.0548 0.0363 1.0000 Uiso . . . . . .
C68 C 0.4174(10) 0.3850(8) 0.0735(5) 0.0312 1.0000 Uani . . . . . .
C69 C 0.1652(9) 0.3470(8) 0.1458(5) 0.0284 1.0000 Uani . . . . . .
C70 C 0.0819(9) 0.3667(7) 0.1800(5) 0.0266 1.0000 Uani . . . . . .
H70 H 0.0552 0.4244 0.1876 0.0306 1.0000 Uiso . . . . . .
C71 C 0.0458(10) 0.2861(8) 0.2015(5) 0.0318 1.0000 Uani . . . . . .
C74 C -0.0358(11) 0.2697(9) 0.2474(5) 0.0353 1.0000 Uani . . . . . .
C75 C 0.0393(13) 0.2725(17) 0.3126(7) 0.0897 1.0000 Uani . . . . . .
H751 H -0.0126 0.2792 0.3427 0.1327 1.0000 Uiso . . . . . .
H752 H 0.0972 0.3240 0.3170 0.1327 1.0000 Uiso . . . . . .
H753 H 0.0820 0.2168 0.3210 0.1327 1.0000 Uiso . . . . . .
C76 C -0.1036(18) 0.1791(12) 0.2345(9) 0.0779 1.0000 Uani . . . . . .
H761 H -0.0471 0.1311 0.2389 0.1129 1.0000 Uiso . . . . . .
H762 H -0.1540 0.1780 0.1922 0.1129 1.0000 Uiso . . . . . .
H763 H -0.1551 0.1701 0.2653 0.1129 1.0000 Uiso . . . . . .
C77 C -0.1289(17) 0.3416(12) 0.2412(9) 0.0763 1.0000 Uani . . . . . .
H771 H -0.1819 0.3290 0.2707 0.1084 1.0000 Uiso . . . . . .
H772 H -0.1781 0.3411 0.1982 0.1084 1.0000 Uiso . . . . . .
H773 H -0.0890 0.4010 0.2508 0.1084 1.0000 Uiso . . . . . .
C79 C 0.4986(10) 0.3187(8) 0.0588(5) 0.0293 1.0000 Uani . . . . . .
C80 C 0.6065(10) 0.3212(8) 0.0401(5) 0.0306 1.0000 Uani . . . . . .
H80 H 0.6487 0.3726 0.0288 0.0308 1.0000 Uiso . . . . . .
C81 C 0.6395(9) 0.2322(8) 0.0407(5) 0.0312 1.0000 Uani . . . . . .
C83 C 0.7478(11) 0.1945(8) 0.0206(5) 0.0349 1.0000 Uani . . . . . .
C84 C 0.8575(11) 0.2526(9) 0.0474(6) 0.0424 1.0000 Uani . . . . . .
H841 H 0.8481 0.3136 0.0314 0.0606 1.0000 Uiso . . . . . .
H842 H 0.9275 0.2270 0.0356 0.0606 1.0000 Uiso . . . . . .
H843 H 0.8704 0.2539 0.0935 0.0606 1.0000 Uiso . . . . . .
C86 C 0.7261(12) 0.1960(10) -0.0511(6) 0.0485 1.0000 Uani . . . . . .
H861 H 0.7295 0.2581 -0.0652 0.0703 1.0000 Uiso . . . . . .
H862 H 0.6471 0.1676 -0.0686 0.0703 1.0000 Uiso . . . . . .
H863 H 0.7881 0.1622 -0.0643 0.0703 1.0000 Uiso . . . . . .
C87 C 0.7658(13) 0.0974(9) 0.0423(7) 0.0481 1.0000 Uani . . . . . .
H871 H 0.8318 0.0735 0.0263 0.0748 1.0000 Uiso . . . . . .
H872 H 0.6914 0.0610 0.0246 0.0748 1.0000 Uiso . . . . . .
H873 H 0.7822 0.0949 0.0877 0.0748 1.0000 Uiso . . . . . .
C4 C 0.3258(12) 0.6163(10) 0.4248(6) 0.0440 1.0000 Uani . . . . . .
C3 C 0.1286(16) 0.5717(13) 0.3927(6) 0.0642 1.0000 Uani . . . . . .
Mo1 Mo 0.30223(8) 0.19919(6) 0.09661(4) 0.0281 1.0000 Uani . . . . . .
Mo2 Mo 0.18973(8) 0.69709(6) 0.40501(4) 0.0279 1.0000 Uani . . . . . .
N1 N 0.5590(8) 0.1768(6) 0.0584(4) 0.0312 1.0000 Uani . . . . . .
N2 N 0.4711(8) 0.2309(7) 0.0697(4) 0.0362 1.0000 Uani . . . . . .
N3 N 0.3233(7) 0.3471(7) 0.0947(4) 0.0265 1.0000 Uani . . . . . .
N4 N 0.1765(8) 0.2568(7) 0.1479(4) 0.0296 1.0000 Uani . . . . . .
N5 N 0.1027(8) 0.2175(6) 0.1820(4) 0.0308 1.0000 Uani . . . . . .
N6 N 0.3914(8) 0.7199(6) 0.3188(4) 0.0277 1.0000 Uani . . . . . .
N7 N 0.3201(8) 0.7570(7) 0.3539(4) 0.0307 1.0000 Uani . . . . . .
N8 N 0.1788(7) 0.8463(6) 0.4065(4) 0.0249 1.0000 Uani . . . . . .
N9 N 0.0234(8) 0.7255(7) 0.4316(4) 0.0309 1.0000 Uani . . . . . .
N10 N -0.0682(8) 0.6719(7) 0.4417(4) 0.0327 1.0000 Uani . . . . . .
O1 O 0.3904(10) 0.0043(6) 0.1195(5) 0.0542 1.0000 Uani . U . . . .
O2 O 0.0784(8) 0.0637(7) 0.0660(4) 0.0482 1.0000 Uani . . . . . .
O3 O 0.0835(10) 0.4987(6) 0.3822(5) 0.0539 1.0000 Uani . . . . . .
O4 O 0.4032(8) 0.5650(6) 0.4355(4) 0.0452 1.0000 Uani . . . . . .
P2 P 0.4204(3) 0.2027(2) 0.20782(13) 0.0309 1.0000 Uani . . . . . .
P1 P 0.2352(3) 0.2067(2) -0.02191(13) 0.0314 1.0000 Uani . . . . . .
P4 P 0.0742(3) 0.6929(2) 0.29351(13) 0.0304 1.0000 Uani . . . . . .
P3 P 0.2564(3) 0.7077(2) 0.52380(12) 0.0313 1.0000 Uani . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0180 0.0090 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mo -0.0480 2.7340 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429 61.6584
4.3875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0310 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0490 0.0320 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2960 0.4330 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Mo1 . C1 . O1 . 172.2(14) yes
Mo1 . C2 . O2 . 175.0(12) yes
C89 . C88 . C8 . 119.2(11) yes
C89 . C88 . P4 . 120.7(9) yes
C8 . C88 . P4 . 119.9(9) yes
C88 . C89 . H4 . 119.5 no
C88 . C89 . C5 . 120.2(11) yes
H4 . C89 . C5 . 120.3 no
C89 . C5 . H5 . 119.2 no
C89 . C5 . C6 . 121.3(12) yes
H5 . C5 . C6 . 119.4 no
C5 . C6 . H6 . 121.0 no
C5 . C6 . C7 . 118.8(13) yes
H6 . C6 . C7 . 120.2 no
C6 . C7 . H7 . 120.1 no
C6 . C7 . C8 . 120.1(13) yes
H7 . C7 . C8 . 119.7 no
C88 . C8 . C7 . 120.3(12) yes
C88 . C8 . H8 . 118.9 no
C7 . C8 . H8 . 120.8 no
H101 . C10 . H102 . 109.2 no
H101 . C10 . H103 . 109.7 no
H102 . C10 . H103 . 108.7 no
H101 . C10 . P4 . 110.1 no
H102 . C10 . P4 . 109.3 no
H103 . C10 . P4 . 109.8 no
H111 . C11 . H112 . 108.9 no
H111 . C11 . H113 . 109.3 no
H112 . C11 . H113 . 109.6 no
H111 . C11 . P4 . 109.5 no
H112 . C11 . P4 . 109.6 no
H113 . C11 . P4 . 110.0 no
C13 . C12 . C17 . 116.8(12) yes
C13 . C12 . P2 . 120.8(9) yes
C17 . C12 . P2 . 122.2(10) yes
C12 . C13 . H13 . 119.2 no
C12 . C13 . C14 . 121.5(11) yes
H13 . C13 . C14 . 119.3 no
C13 . C14 . H14 . 120.6 no
C13 . C14 . C15 . 119.4(12) yes
H14 . C14 . C15 . 120.0 no
C14 . C15 . H15 . 119.7 no
C14 . C15 . C16 . 120.0(12) yes
H15 . C15 . C16 . 120.2 no
C15 . C16 . H16 . 119.9 no
C15 . C16 . C17 . 119.7(11) yes
H16 . C16 . C17 . 120.5 no
C12 . C17 . C16 . 122.6(12) yes
C12 . C17 . H17 . 118.5 no
C16 . C17 . H17 . 118.9 no
H191 . C19 . H192 . 109.3 no
H191 . C19 . H193 . 109.0 no
H192 . C19 . H193 . 108.7 no
H191 . C19 . P2 . 110.2 no
H192 . C19 . P2 . 109.9 no
H193 . C19 . P2 . 109.8 no
H201 . C20 . H202 . 109.4 no
H201 . C20 . H203 . 109.4 no
H202 . C20 . H203 . 109.6 no
H201 . C20 . P2 . 109.4 no
H202 . C20 . P2 . 109.5 no
H203 . C20 . P2 . 109.6 no
C22 . C21 . C26 . 119.0(12) yes
C22 . C21 . P3 . 122.8(10) yes
C26 . C21 . P3 . 118.2(9) yes
C21 . C22 . H22 . 119.6 no
C21 . C22 . C23 . 120.2(11) yes
H22 . C22 . C23 . 120.2 no
C22 . C23 . H23 . 119.2 no
C22 . C23 . C24 . 120.9(11) yes
H23 . C23 . C24 . 119.9 no
C23 . C24 . H24 . 121.1 no
C23 . C24 . C25 . 118.4(12) yes
H24 . C24 . C25 . 120.5 no
C24 . C25 . H25 . 119.3 no
C24 . C25 . C26 . 121.2(12) yes
H25 . C25 . C26 . 119.5 no
C21 . C26 . C25 . 120.3(11) yes
C21 . C26 . H26 . 120.0 no
C25 . C26 . H26 . 119.6 no
H281 . C28 . H282 . 109.2 no
H281 . C28 . H283 . 109.3 no
H282 . C28 . H283 . 108.9 no
H281 . C28 . P3 . 109.9 no
H282 . C28 . P3 . 109.6 no
H283 . C28 . P3 . 109.9 no
H291 . C29 . H292 . 109.3 no
H291 . C29 . H293 . 110.0 no
H292 . C29 . H293 . 109.8 no
H291 . C29 . P3 . 109.2 no
H292 . C29 . P3 . 109.0 no
H293 . C29 . P3 . 109.6 no
C31 . C30 . C35 . 117.8(11) yes
C31 . C30 . P1 . 124.1(9) yes
C35 . C30 . P1 . 118.2(8) yes
C30 . C31 . H31 . 118.9 no
C30 . C31 . C32 . 121.9(12) yes
H31 . C31 . C32 . 119.2 no
C31 . C32 . H32 . 119.8 no
C31 . C32 . C33 . 120.1(12) yes
H32 . C32 . C33 . 120.1 no
C32 . C33 . H33 . 120.6 no
C32 . C33 . C34 . 118.7(13) yes
H33 . C33 . C34 . 120.7 no
C33 . C34 . H34 . 119.7 no
C33 . C34 . C35 . 121.1(12) yes
H34 . C34 . C35 . 119.2 no
C30 . C35 . C34 . 120.4(11) yes
C30 . C35 . H35 . 120.7 no
C34 . C35 . H35 . 118.8 no
H371 . C37 . H372 . 109.1 no
H371 . C37 . H373 . 110.1 no
H372 . C37 . H373 . 109.0 no
H371 . C37 . P1 . 109.8 no
H372 . C37 . P1 . 109.2 no
H373 . C37 . P1 . 109.7 no
H381 . C38 . H382 . 108.9 no
H381 . C38 . H383 . 109.9 no
H382 . C38 . H383 . 108.8 no
H381 . C38 . P1 . 110.0 no
H382 . C38 . P1 . 109.2 no
H383 . C38 . P1 . 110.0 no
C41 . C40 . C45 . 127.1(10) yes
C41 . C40 . N8 . 119.8(10) yes
C45 . C40 . N8 . 112.9(10) yes
C40 . C41 . H41 . 120.1 no
C40 . C41 . C42 . 120.1(11) yes
H41 . C41 . C42 . 119.8 no
C41 . C42 . H42 . 122.2 no
C41 . C42 . C43 . 119.7(11) yes
H42 . C42 . C43 . 118.1 no
C42 . C43 . H43 . 121.3 no
C42 . C43 . C44 . 117.7(10) yes
H43 . C43 . C44 . 121.0 no
C43 . C44 . C54 . 126.8(10) yes
C43 . C44 . N8 . 121.5(10) yes
C54 . C44 . N8 . 111.5(10) yes
C40 . C45 . C46 . 134.3(11) yes
C40 . C45 . N9 . 116.3(9) yes
C46 . C45 . N9 . 109.2(9) yes
C45 . C46 . H46 . 127.4 no
C45 . C46 . C47 . 104.1(9) yes
H46 . C46 . C47 . 128.5 no
C46 . C47 . C50 . 127.9(10) yes
C46 . C47 . N10 . 110.8(10) yes
C50 . C47 . N10 . 121.2(10) yes
C47 . C50 . C51 . 106.9(9) yes
C47 . C50 . C52 . 111.1(10) yes
C51 . C50 . C52 . 108.3(10) yes
C47 . C50 . C53 . 110.8(9) yes
C51 . C50 . C53 . 107.0(10) yes
C52 . C50 . C53 . 112.4(10) yes
C50 . C51 . H511 . 108.1 no
C50 . C51 . H512 . 109.9 no
H511 . C51 . H512 . 109.8 no
C50 . C51 . H513 . 109.0 no
H511 . C51 . H513 . 109.0 no
H512 . C51 . H513 . 110.8 no
C50 . C52 . H521 . 110.0 no
C50 . C52 . H522 . 109.8 no
H521 . C52 . H522 . 109.1 no
C50 . C52 . H523 . 109.9 no
H521 . C52 . H523 . 108.9 no
H522 . C52 . H523 . 109.2 no
C50 . C53 . H531 . 109.7 no
C50 . C53 . H532 . 110.2 no
H531 . C53 . H532 . 109.7 no
C50 . C53 . H533 . 109.0 no
H531 . C53 . H533 . 108.9 no
H532 . C53 . H533 . 109.3 no
C44 . C54 . C58 . 132.1(11) yes
C44 . C54 . N7 . 119.5(10) yes
C58 . C54 . N7 . 107.8(9) yes
C58 . C57 . C59 . 127.4(10) yes
C58 . C57 . N6 . 111.7(10) yes
C59 . C57 . N6 . 120.6(10) yes
C54 . C58 . C57 . 104.1(10) yes
C54 . C58 . H58 . 127.8 no
C57 . C58 . H58 . 128.1 no
C57 . C59 . C60 . 109.0(11) yes
C57 . C59 . C61 . 110.3(10) yes
C60 . C59 . C61 . 110.6(14) yes
C57 . C59 . C62 . 109.8(11) yes
C60 . C59 . C62 . 107.7(14) yes
C61 . C59 . C62 . 109.5(14) yes
C59 . C60 . H601 . 108.9 no
C59 . C60 . H602 . 109.5 no
H601 . C60 . H602 . 110.7 no
C59 . C60 . H603 . 108.6 no
H601 . C60 . H603 . 109.4 no
H602 . C60 . H603 . 109.7 no
C59 . C61 . H611 . 110.7 no
C59 . C61 . H612 . 109.0 no
H611 . C61 . H612 . 109.5 no
C59 . C61 . H613 . 109.3 no
H611 . C61 . H613 . 110.1 no
H612 . C61 . H613 . 108.2 no
C59 . C62 . H621 . 109.7 no
C59 . C62 . H622 . 109.7 no
H621 . C62 . H622 . 108.9 no
C59 . C62 . H623 . 110.2 no
H621 . C62 . H623 . 109.3 no
H622 . C62 . H623 . 109.1 no
C65 . C64 . C69 . 125.9(9) yes
C65 . C64 . N3 . 121.3(9) yes
C69 . C64 . N3 . 112.8(10) yes
C64 . C65 . H65 . 120.9 no
C64 . C65 . C66 . 118.1(10) yes
H65 . C65 . C66 . 121.0 no
C65 . C66 . H66 . 117.6 no
C65 . C66 . C67 . 120.1(11) yes
H66 . C66 . C67 . 122.4 no
C66 . C67 . H67 . 119.4 no
C66 . C67 . C68 . 119.8(10) yes
H67 . C67 . C68 . 120.7 no
C67 . C68 . C79 . 126.8(10) yes
C67 . C68 . N3 . 120.0(10) yes
C79 . C68 . N3 . 113.1(10) yes
C64 . C69 . C70 . 135.3(11) yes
C64 . C69 . N4 . 116.7(9) yes
C70 . C69 . N4 . 107.3(9) yes
C69 . C70 . H70 . 127.3 no
C69 . C70 . C71 . 105.8(10) yes
H70 . C70 . C71 . 127.0 no
C70 . C71 . C74 . 127.9(10) yes
C70 . C71 . N5 . 111.2(9) yes
C74 . C71 . N5 . 120.6(10) yes
C71 . C74 . C75 . 108.5(10) yes
C71 . C74 . C76 . 110.7(10) yes
C75 . C74 . C76 . 110.0(14) yes
C71 . C74 . C77 . 111.0(10) yes
C75 . C74 . C77 . 109.2(14) yes
C76 . C74 . C77 . 107.3(13) yes
C74 . C75 . H751 . 109.3 no
C74 . C75 . H752 . 109.3 no
H751 . C75 . H752 . 109.3 no
C74 . C75 . H753 . 109.8 no
H751 . C75 . H753 . 109.5 no
H752 . C75 . H753 . 109.6 no
C74 . C76 . H761 . 109.8 no
C74 . C76 . H762 . 109.8 no
H761 . C76 . H762 . 110.1 no
C74 . C76 . H763 . 108.9 no
H761 . C76 . H763 . 109.0 no
H762 . C76 . H763 . 109.1 no
C74 . C77 . H771 . 109.7 no
C74 . C77 . H772 . 109.9 no
H771 . C77 . H772 . 108.6 no
C74 . C77 . H773 . 110.1 no
H771 . C77 . H773 . 109.2 no
H772 . C77 . H773 . 109.3 no
C68 . C79 . C80 . 136.2(11) yes
C68 . C79 . N2 . 116.4(9) yes
C80 . C79 . N2 . 107.1(10) yes
C79 . C80 . H80 . 127.2 no
C79 . C80 . C81 . 105.5(10) yes
H80 . C80 . C81 . 127.3 no
C80 . C81 . C83 . 128.3(10) yes
C80 . C81 . N1 . 111.6(9) yes
C83 . C81 . N1 . 120.0(11) yes
C81 . C83 . C84 . 109.4(10) yes
C81 . C83 . C86 . 108.7(10) yes
C84 . C83 . C86 . 108.9(10) yes
C81 . C83 . C87 . 110.9(10) yes
C84 . C83 . C87 . 110.3(11) yes
C86 . C83 . C87 . 108.6(11) yes
C83 . C84 . H841 . 110.3 no
C83 . C84 . H842 . 109.1 no
H841 . C84 . H842 . 109.7 no
C83 . C84 . H843 . 109.4 no
H841 . C84 . H843 . 109.6 no
H842 . C84 . H843 . 108.7 no
C83 . C86 . H861 . 109.6 no
C83 . C86 . H862 . 108.8 no
H861 . C86 . H862 . 110.0 no
C83 . C86 . H863 . 108.7 no
H861 . C86 . H863 . 109.9 no
H862 . C86 . H863 . 109.7 no
C83 . C87 . H871 . 109.3 no
C83 . C87 . H872 . 108.4 no
H871 . C87 . H872 . 108.7 no
C83 . C87 . H873 . 110.2 no
H871 . C87 . H873 . 110.6 no
H872 . C87 . H873 . 109.5 no
Mo2 . C4 . O4 . 177.0(12) yes
Mo2 . C3 . O3 . 174.6(13) yes
C1 . Mo1 . C2 . 70.7(6) yes
C1 . Mo1 . N2 . 88.1(5) yes
C2 . Mo1 . N2 . 142.0(4) yes
C1 . Mo1 . N3 . 158.0(5) yes
C2 . Mo1 . N3 . 131.4(4) yes
N2 . Mo1 . N3 . 73.2(4) yes
C1 . Mo1 . N4 . 121.8(4) yes
C2 . Mo1 . N4 . 75.8(4) yes
N2 . Mo1 . N4 . 141.1(4) yes
N3 . Mo1 . N4 . 71.4(3) yes
C1 . Mo1 . P2 . 78.0(4) yes
C2 . Mo1 . P2 . 117.7(3) yes
N2 . Mo1 . P2 . 86.4(3) yes
N3 . Mo1 . P2 . 89.1(2) yes
N4 . Mo1 . P2 . 77.5(2) yes
C1 . Mo1 . P1 . 101.8(4) yes
C2 . Mo1 . P1 . 75.5(3) yes
N2 . Mo1 . P1 . 78.7(3) yes
N3 . Mo1 . P1 . 86.2(2) yes
N4 . Mo1 . P1 . 114.0(2) yes
P2 . Mo1 . P1 . 165.16(10) yes
C4 . Mo2 . C3 . 70.7(6) yes
C4 . Mo2 . N7 . 76.5(4) yes
C3 . Mo2 . N7 . 122.7(5) yes
C4 . Mo2 . N8 . 132.9(4) yes
C3 . Mo2 . N8 . 156.4(5) yes
N7 . Mo2 . N8 . 71.3(3) yes
C4 . Mo2 . N9 . 141.7(4) yes
C3 . Mo2 . N9 . 87.1(5) yes
N7 . Mo2 . N9 . 140.9(4) yes
N8 . Mo2 . N9 . 73.0(3) yes
C4 . Mo2 . P4 . 115.8(4) yes
C3 . Mo2 . P4 . 76.6(4) yes
N7 . Mo2 . P4 . 77.4(2) yes
N8 . Mo2 . P4 . 89.7(2) yes
N9 . Mo2 . P4 . 87.2(2) yes
C4 . Mo2 . P3 . 76.1(3) yes
C3 . Mo2 . P3 . 101.8(4) yes
N7 . Mo2 . P3 . 114.3(2) yes
N8 . Mo2 . P3 . 86.7(2) yes
N9 . Mo2 . P3 . 78.6(2) yes
P4 . Mo2 . P3 . 165.81(10) yes
C81 . N1 . N2 . 105.4(9) yes
Mo1 . N2 . N1 . 131.7(8) yes
Mo1 . N2 . C79 . 117.9(7) yes
N1 . N2 . C79 . 110.4(9) yes
Mo1 . N3 . C68 . 118.8(7) yes
Mo1 . N3 . C64 . 120.6(7) yes
C68 . N3 . C64 . 120.5(10) yes
Mo1 . N4 . C69 . 117.8(7) yes
Mo1 . N4 . N5 . 131.4(7) yes
C69 . N4 . N5 . 110.8(9) yes
N4 . N5 . C71 . 104.9(9) yes
C57 . N6 . N7 . 105.2(9) yes
Mo2 . N7 . N6 . 132.3(8) yes
Mo2 . N7 . C54 . 116.6(7) yes
N6 . N7 . C54 . 111.2(9) yes
Mo2 . N8 . C40 . 118.4(7) yes
Mo2 . N8 . C44 . 120.5(7) yes
C40 . N8 . C44 . 120.9(10) yes
C45 . N9 . Mo2 . 118.8(7) yes
C45 . N9 . N10 . 108.9(9) yes
Mo2 . N9 . N10 . 132.3(8) yes
C47 . N10 . N9 . 107.0(10) yes
C19 . P2 . C20 . 102.9(6) yes
C19 . P2 . C12 . 103.7(6) yes
C20 . P2 . C12 . 104.0(6) yes
C19 . P2 . Mo1 . 115.0(4) yes
C20 . P2 . Mo1 . 114.4(4) yes
C12 . P2 . Mo1 . 115.3(4) yes
C30 . P1 . C37 . 100.0(6) yes
C30 . P1 . C38 . 104.2(5) yes
C37 . P1 . C38 . 101.2(6) yes
C30 . P1 . Mo1 . 115.4(4) yes
C37 . P1 . Mo1 . 120.4(4) yes
C38 . P1 . Mo1 . 113.4(4) yes
C88 . P4 . C10 . 104.3(6) yes
C88 . P4 . C11 . 104.3(5) yes
C10 . P4 . C11 . 102.6(6) yes
C88 . P4 . Mo2 . 115.4(4) yes
C10 . P4 . Mo2 . 114.5(4) yes
C11 . P4 . Mo2 . 114.3(4) yes
C21 . P3 . C28 . 104.6(5) yes
C21 . P3 . C29 . 100.0(6) yes
C28 . P3 . C29 . 101.4(6) yes
C21 . P3 . Mo2 . 114.6(4) yes
C28 . P3 . Mo2 . 112.7(4) yes
C29 . P3 . Mo2 . 121.4(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . Mo1 . 1.987(13) yes
C1 . O1 . 1.136(15) yes
C2 . Mo1 . 1.963(16) yes
C2 . O2 . 1.179(16) yes
C88 . C89 . 1.380(16) yes
C88 . C8 . 1.385(17) yes
C88 . P4 . 1.826(12) yes
C89 . H4 . 0.946 no
C89 . C5 . 1.369(18) yes
C5 . H5 . 0.950 no
C5 . C6 . 1.374(19) yes
C6 . H6 . 0.942 no
C6 . C7 . 1.39(2) yes
C7 . H7 . 0.951 no
C7 . C8 . 1.38(2) yes
C8 . H8 . 0.957 no
C10 . H101 . 0.976 no
C10 . H102 . 0.988 no
C10 . H103 . 0.981 no
C10 . P4 . 1.817(13) yes
C11 . H111 . 0.986 no
C11 . H112 . 0.982 no
C11 . H113 . 0.977 no
C11 . P4 . 1.804(12) yes
C12 . C13 . 1.400(18) yes
C12 . C17 . 1.397(16) yes
C12 . P2 . 1.813(13) yes
C13 . H13 . 0.951 no
C13 . C14 . 1.368(19) yes
C14 . H14 . 0.943 no
C14 . C15 . 1.400(19) yes
C15 . H15 . 0.951 no
C15 . C16 . 1.374(19) yes
C16 . H16 . 0.956 no
C16 . C17 . 1.355(19) yes
C17 . H17 . 0.939 no
C19 . H191 . 0.979 no
C19 . H192 . 0.984 no
C19 . H193 . 0.986 no
C19 . P2 . 1.834(13) yes
C20 . H201 . 0.982 no
C20 . H202 . 0.979 no
C20 . H203 . 0.979 no
C20 . P2 . 1.816(13) yes
C21 . C22 . 1.409(16) yes
C21 . C26 . 1.388(18) yes
C21 . P3 . 1.836(13) yes
C22 . H22 . 0.958 no
C22 . C23 . 1.366(18) yes
C23 . H23 . 0.950 no
C23 . C24 . 1.404(18) yes
C24 . H24 . 0.946 no
C24 . C25 . 1.386(18) yes
C25 . H25 . 0.947 no
C25 . C26 . 1.378(19) yes
C26 . H26 . 0.955 no
C28 . H281 . 0.979 no
C28 . H282 . 0.984 no
C28 . H283 . 0.982 no
C28 . P3 . 1.818(13) yes
C29 . H291 . 0.979 no
C29 . H292 . 0.983 no
C29 . H293 . 0.974 no
C29 . P3 . 1.808(14) yes
C30 . C31 . 1.391(16) yes
C30 . C35 . 1.407(16) yes
C30 . P1 . 1.830(13) yes
C31 . H31 . 0.959 no
C31 . C32 . 1.371(19) yes
C32 . H32 . 0.951 no
C32 . C33 . 1.384(19) yes
C33 . H33 . 0.950 no
C33 . C34 . 1.404(19) yes
C34 . H34 . 0.953 no
C34 . C35 . 1.363(19) yes
C35 . H35 . 0.949 no
C37 . H371 . 0.976 no
C37 . H372 . 0.989 no
C37 . H373 . 0.977 no
C37 . P1 . 1.827(13) yes
C38 . H381 . 0.977 no
C38 . H382 . 0.991 no
C38 . H383 . 0.978 no
C38 . P1 . 1.816(13) yes
C40 . C41 . 1.371(17) yes
C40 . C45 . 1.465(15) yes
C40 . N8 . 1.374(13) yes
C41 . H41 . 0.946 no
C41 . C42 . 1.347(16) yes
C42 . H42 . 0.948 no
C42 . C43 . 1.440(15) yes
C43 . H43 . 0.966 no
C43 . C44 . 1.362(17) yes
C44 . C54 . 1.436(15) yes
C44 . N8 . 1.329(14) yes
C45 . C46 . 1.392(15) yes
C45 . N9 . 1.374(15) yes
C46 . H46 . 0.946 no
C46 . C47 . 1.387(17) yes
C47 . C50 . 1.511(16) yes
C47 . N10 . 1.368(14) yes
C50 . C51 . 1.557(16) yes
C50 . C52 . 1.493(18) yes
C50 . C53 . 1.539(16) yes
C51 . H511 . 0.988 no
C51 . H512 . 0.967 no
C51 . H513 . 0.977 no
C52 . H521 . 0.984 no
C52 . H522 . 0.981 no
C52 . H523 . 0.983 no
C53 . H531 . 0.981 no
C53 . H532 . 0.976 no
C53 . H533 . 0.986 no
C54 . C58 . 1.403(15) yes
C54 . N7 . 1.337(15) yes
C57 . C58 . 1.389(16) yes
C57 . C59 . 1.531(15) yes
C57 . N6 . 1.340(14) yes
C58 . H58 . 0.940 no
C59 . C60 . 1.50(2) yes
C59 . C61 . 1.49(2) yes
C59 . C62 . 1.53(2) yes
C60 . H601 . 0.974 no
C60 . H602 . 0.971 no
C60 . H603 . 0.987 no
C61 . H611 . 0.969 no
C61 . H612 . 0.992 no
C61 . H613 . 0.984 no
C62 . H621 . 0.982 no
C62 . H622 . 0.985 no
C62 . H623 . 0.980 no
C64 . C65 . 1.370(16) yes
C64 . C69 . 1.440(14) yes
C64 . N3 . 1.344(13) yes
C65 . H65 . 0.946 no
C65 . C66 . 1.393(16) yes
C66 . H66 . 0.954 no
C66 . C67 . 1.373(16) yes
C67 . H67 . 0.954 no
C67 . C68 . 1.361(17) yes
C68 . C79 . 1.466(15) yes
C68 . N3 . 1.360(14) yes
C69 . C70 . 1.371(15) yes
C69 . N4 . 1.353(15) yes
C70 . H70 . 0.949 no
C70 . C71 . 1.367(16) yes
C71 . C74 . 1.521(14) yes
C71 . N5 . 1.350(14) yes
C74 . C75 . 1.495(19) yes
C74 . C76 . 1.52(2) yes
C74 . C77 . 1.53(2) yes
C75 . H751 . 0.982 no
C75 . H752 . 0.980 no
C75 . H753 . 0.977 no
C76 . H761 . 0.976 no
C76 . H762 . 0.976 no
C76 . H763 . 0.989 no
C77 . H771 . 0.986 no
C77 . H772 . 0.984 no
C77 . H773 . 0.977 no
C79 . C80 . 1.379(15) yes
C79 . N2 . 1.363(15) yes
C80 . H80 . 0.947 no
C80 . C81 . 1.391(17) yes
C81 . C83 . 1.529(15) yes
C81 . N1 . 1.327(14) yes
C83 . C84 . 1.499(18) yes
C83 . C86 . 1.530(16) yes
C83 . C87 . 1.529(18) yes
C84 . H841 . 0.973 no
C84 . H842 . 0.984 no
C84 . H843 . 0.986 no
C86 . H861 . 0.976 no
C86 . H862 . 0.978 no
C86 . H863 . 0.980 no
C87 . H871 . 0.978 no
C87 . H872 . 0.991 no
C87 . H873 . 0.968 no
C4 . Mo2 . 1.982(15) yes
C4 . O4 . 1.180(16) yes
C3 . Mo2 . 1.96(2) yes
C3 . O3 . 1.18(2) yes
Mo1 . N2 . 2.169(9) yes
Mo1 . N3 . 2.203(10) yes
Mo1 . N4 . 2.204(8) yes
Mo1 . P2 . 2.509(3) yes
Mo1 . P1 . 2.537(3) yes
Mo2 . N7 . 2.204(9) yes
Mo2 . N8 . 2.228(9) yes
Mo2 . N9 . 2.163(9) yes
Mo2 . P4 . 2.505(3) yes
Mo2 . P3 . 2.541(3) yes
N1 . N2 . 1.376(13) yes
N4 . N5 . 1.355(12) yes
N6 . N7 . 1.366(12) yes
N9 . N10 . 1.345(13) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C11 . H113 . N6 . 140 0.98 2.49 3.297(19) yes
C20 . H203 . N5 . 139 0.98 2.56 3.367(19) yes
C28 . H283 . N10 . 124 0.98 2.58 3.233(19) yes
C51 . H513 . O3 2_566 155 0.98 2.54 3.446(19) yes
C52 . H522 . O4 1_455 147 0.98 2.58 3.442(19) yes
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.619(6) 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000
2 0.381(6) -1.0000 -0.0690 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0020 -1.0000
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-1 -15 1 x .
-3 15 1 x .
1 14 1 x .
1 -13 9 x .
-2 15 10 x .
0 -15 2 x .
0 0 6 x .
-2 0 2 x .
2 0 4 x .
-3 0 11 x .
-1 0 9 x .
1 0 5 x .
1 0 7 x .
1 0 1 x .
0 1 2 x .
2 0 8 x .
-3 0 5 x .
