#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:51:55 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293726 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571911.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_1571911
loop_
_publ_author_name
'Escomel, Léon'
'Martins, Frederico F.'
'Vendier, Laure'
'Coffinet, Anaïs'
'Queyriaux, Nicolas'
'Krewald, Vera'
'Simonneau, Antoine'
_publ_section_title
;
 Coordination of Al(C₆F₅)₃ vs.
 B(C₆F₅)₃ on group 6 end-on dinitrogen
 complexes: chemical and structural divergences.
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              11321
_journal_page_last               11336
_journal_paper_doi               10.1039/d4sc02713b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C70 H48 Al1 F15 Mo1 N4 P4'
_chemical_formula_sum            'C70 H48 Al F15 Mo N4 P4'
_chemical_formula_weight         1476.96
_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
;
2024-04-09 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                77.2470(10)
_cell_angle_beta                 69.2090(10)
_cell_angle_gamma                85.1090(10)
_cell_formula_units_Z            2
_cell_length_a                   14.63080(10)
_cell_length_b                   15.50720(10)
_cell_length_c                   15.9055(2)
_cell_measurement_reflns_used    127247
_cell_measurement_temperature    100
_cell_measurement_theta_max      78.94
_cell_measurement_theta_min      2.91
_cell_volume                     3290.37(6)
_computing_cell_refinement
; 
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
;
_computing_data_collection
'CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)'
_computing_data_reduction
; 
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
;
_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    'SHELXS 86 (Sheldrick, 1986)'
_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 0.995
_diffrn_measured_fraction_theta_max 0.984
_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  0.044
_diffrn_reflns_av_unetI/netI     0.060
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            210943
_diffrn_reflns_theta_full        75.947
_diffrn_reflns_theta_max         79.944
_diffrn_reflns_theta_min         2.922
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.454
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.30
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9765
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         14137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.0015554
_refine_ls_shift/su_mean         0.0000344
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² + 4.08P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1108
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1108
_reflns_limit_h_max              18
_reflns_limit_h_min              -17
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                13224
_reflns_number_total             14137
_reflns_threshold_expression     I>2.0σ(I)
_cod_data_source_file            d4sc02713b2.cif
_cod_data_source_block           LES20
_cod_depositor_comments
'Adding full bibliography for 1571910--1571919.cif.'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C70 H48 Al1 F15 Mo1 N4 P4'
_cod_database_code               1571911
_platon_squeeze_void_probe_radius 1.20
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
Mo1 Mo 0.407897(11) 0.227526(11) 0.778545(11) 0.0193 1.0000 Uani . . . . . .
P2 P 0.50093(4) 0.28776(4) 0.61694(4) 0.0219 1.0000 Uani . . . . . .
P3 P 0.39554(4) 0.07005(4) 0.77340(4) 0.0223 1.0000 Uani . . . . . .
P1 P 0.44043(4) 0.37754(4) 0.78832(4) 0.0235 1.0000 Uani . . . . . .
P4 P 0.33852(4) 0.16174(4) 0.94446(4) 0.0230 1.0000 Uani . . . . . .
Al1 Al 0.12008(5) 0.36381(4) 0.70604(4) 0.0226 1.0000 Uani . . . . . .
F7 F -0.07538(10) 0.46860(10) 0.80809(11) 0.0325 1.0000 Uani . . . . . .
F8 F 0.26568(10) 0.51351(9) 0.67129(10) 0.0319 1.0000 Uani . . . . . .
F9 F -0.00702(11) 0.33142(10) 0.91502(10) 0.0346 1.0000 Uani . . . . . .
F10 F 0.00143(11) 0.41599(11) 0.41711(10) 0.0372 1.0000 Uani . . . . . .
F11 F 0.31606(11) 0.39766(11) 0.52275(11) 0.0361 1.0000 Uani . . . . . .
F12 F -0.09892(10) 0.63354(10) 0.83860(11) 0.0375 1.0000 Uani . . . . . .
F13 F 0.01399(12) 0.21504(10) 0.65764(11) 0.0373 1.0000 Uani . . . . . .
F14 F -0.02588(10) 0.39214(10) 0.59788(10) 0.0342 1.0000 Uani . . . . . .
F15 F 0.24014(11) 0.67864(10) 0.70344(12) 0.0418 1.0000 Uani . . . . . .
F16 F 0.34157(10) 0.41402(11) 0.34533(10) 0.0367 1.0000 Uani . . . . . .
F17 F 0.18292(11) 0.42251(11) 0.29169(10) 0.0375 1.0000 Uani . . . . . .
F18 F 0.05802(12) 0.73947(10) 0.78686(13) 0.0454 1.0000 Uani . . . . . .
F19 F -0.17222(13) 0.23985(12) 1.01392(11) 0.0472 1.0000 Uani . . . . . .
F20 F -0.14887(14) 0.12220(11) 0.75805(13) 0.0499 1.0000 Uani . . . . . .
F21 F -0.24481(13) 0.13567(13) 0.93608(14) 0.0543 1.0000 Uani . . . . . .
N1 N 0.29484(13) 0.27373(12) 0.75206(12) 0.0209 1.0000 Uani . . . . . .
N3 N 0.54190(14) 0.18947(13) 0.80270(13) 0.0255 1.0000 Uani . . . . . .
N2 N 0.22864(13) 0.30760(13) 0.73175(13) 0.0238 1.0000 Uani . . . . . .
N4 N 0.60989(16) 0.17122(16) 0.81641(16) 0.0364 1.0000 Uani . . . . . .
C26 C 0.09696(16) 0.48244(15) 0.74012(15) 0.0231 1.0000 Uani . . . . . .
C27 C 0.00603(16) 0.51769(15) 0.78224(15) 0.0244 1.0000 Uani . . . . . .
C28 C 0.17335(16) 0.54060(16) 0.71486(16) 0.0257 1.0000 Uani . . . . . .
C29 C 0.68188(18) 0.20696(17) 0.59631(18) 0.0318 1.0000 Uani . . . . . .
C30 C 0.54548(19) 0.27574(17) 0.43132(17) 0.0311 1.0000 Uani . . . . . .
C31 C 0.20829(17) 0.13554(16) 1.00099(16) 0.0277 1.0000 Uani . . . . . .
C32 C 0.63456(16) 0.28698(16) 0.57921(15) 0.0256 1.0000 Uani . . . . . .
C33 C 0.16265(18) 0.62559(17) 0.72944(18) 0.0309 1.0000 Uani . . . . . .
C34 C 0.00857(17) 0.28089(15) 0.78067(17) 0.0272 1.0000 Uani . . . . . .
C35 C 0.36815(18) 0.20632(16) 1.02914(15) 0.0274 1.0000 Uani . . . . . .
C36 C 0.48575(17) 0.44967(16) 0.67104(17) 0.0274 1.0000 Uani . . . . . .
C37 C 0.51782(18) 0.40880(17) 0.91829(18) 0.0311 1.0000 Uani . . . . . .
C38 C 0.14380(18) 0.38641(16) 0.56982(16) 0.0273 1.0000 Uani . . . . . .
C39 C 0.07884(18) 0.40791(17) 0.44523(17) 0.0302 1.0000 Uani . . . . . .
C40 C 0.23066(17) 0.07363(16) 0.72016(17) 0.0277 1.0000 Uani . . . . . .
C41 C 0.47880(17) 0.25741(15) 0.52092(15) 0.0242 1.0000 Uani . . . . . .
C42 C 0.33895(17) 0.44361(16) 0.85019(16) 0.0274 1.0000 Uani . . . . . .
C43 C 0.3043(2) 0.26686(19) 1.07537(17) 0.0359 1.0000 Uani . . . . . .
C44 C 0.53831(17) 0.39130(16) 0.83162(17) 0.0282 1.0000 Uani . . . . . .
C45 C 0.30895(16) 0.02419(15) 0.73526(16) 0.0252 1.0000 Uani . . . . . .
C46 C 0.46936(16) 0.40655(15) 0.60019(16) 0.0253 1.0000 Uani . . . . . .
C47 C 0.14999(17) 0.14069(16) 0.94720(17) 0.0305 1.0000 Uani . . . . . .
C48 C 0.69036(17) 0.36305(17) 0.53492(16) 0.0295 1.0000 Uani . . . . . .
C49 C -0.03105(19) 0.22473(17) 0.74614(18) 0.0318 1.0000 Uani . . . . . .
C50 C 0.31925(19) -0.06365(17) 0.72435(19) 0.0336 1.0000 Uani . . . . . .
C51 C -0.04198(18) 0.28219(16) 0.87230(18) 0.0300 1.0000 Uani . . . . . .
C52 C 0.51141(17) 0.02332(16) 0.70731(16) 0.0269 1.0000 Uani . . . . . .
C53 C 0.23515(17) 0.39659(16) 0.50104(17) 0.0288 1.0000 Uani . . . . . .
C54 C 0.36554(17) 0.00049(15) 0.89168(16) 0.0268 1.0000 Uani . . . . . .
C55 C 0.4361(2) 0.21433(19) 0.37810(19) 0.0372 1.0000 Uani . . . . . .
C56 C 0.58128(18) -0.01120(17) 0.74672(17) 0.0304 1.0000 Uani . . . . . .
C57 C 0.5938(2) 0.41768(19) 0.94915(19) 0.0362 1.0000 Uani . . . . . .
C58 C -0.16310(19) 0.18233(19) 0.8860(2) 0.0392 1.0000 Uani . . . . . .
C59 C -0.1150(2) 0.17584(17) 0.7961(2) 0.0364 1.0000 Uani . . . . . .
C60 C 0.3522(2) 0.53282(17) 0.84743(18) 0.0331 1.0000 Uani . . . . . .
C61 C 0.38901(17) 0.04664(16) 0.95728(16) 0.0268 1.0000 Uani . . . . . .
C62 C 0.45753(19) 0.18848(17) 1.04278(17) 0.0321 1.0000 Uani . . . . . .
C63 C 0.16496(18) 0.03719(17) 0.69268(18) 0.0311 1.0000 Uani . . . . . .
C64 C 0.79204(18) 0.35862(18) 0.50961(19) 0.0352 1.0000 Uani . . . . . .
C65 C 0.53499(18) 0.03228(17) 0.61197(18) 0.0316 1.0000 Uani . . . . . .
C66 C 0.05410(19) 0.11027(19) 0.9863(2) 0.0399 1.0000 Uani . . . . . .
C67 C 0.25096(17) 0.40747(16) 0.40794(17) 0.0294 1.0000 Uani . . . . . .
C68 C 0.63605(19) 0.37955(18) 0.77776(18) 0.0323 1.0000 Uani . . . . . .
C69 C -0.00860(17) 0.60241(16) 0.79843(16) 0.0277 1.0000 Uani . . . . . .
C70 C 0.5233(2) 0.25357(18) 0.36051(17) 0.0357 1.0000 Uani . . . . . .
C71 C 0.39023(18) 0.21806(17) 0.53787(17) 0.0295 1.0000 Uani . . . . . .
C72 C 0.24678(18) 0.40661(17) 0.89754(16) 0.0291 1.0000 Uani . . . . . .
C73 C 0.71137(18) 0.38816(19) 0.80894(19) 0.0350 1.0000 Uani . . . . . .
C74 C 0.3687(2) 0.19700(18) 0.46655(19) 0.0346 1.0000 Uani . . . . . .
C75 C 0.69022(19) 0.40860(19) 0.8944(2) 0.0370 1.0000 Uani . . . . . .
C76 C 0.83775(18) 0.2780(2) 0.5274(2) 0.0386 1.0000 Uani . . . . . .
C77 C 0.07046(19) 0.65669(17) 0.77206(18) 0.0318 1.0000 Uani . . . . . .
C78 C 0.4817(2) 0.22980(19) 1.1012(2) 0.0392 1.0000 Uani . . . . . .
C79 C 0.06739(17) 0.39558(16) 0.53720(17) 0.0287 1.0000 Uani . . . . . .
C80 C 0.2744(2) 0.58302(19) 0.8923(2) 0.0388 1.0000 Uani . . . . . .
C81 C 0.17119(19) 0.41235(17) 0.38074(17) 0.0300 1.0000 Uani . . . . . .
C82 C 0.4183(2) 0.2891(2) 1.14635(19) 0.0419 1.0000 Uani . . . . . .
C83 C 0.1828(2) 0.5453(2) 0.94015(19) 0.0390 1.0000 Uani . . . . . .
C84 C 0.6976(2) -0.0228(2) 0.5977(2) 0.0407 1.0000 Uani . . . . . .
C85 C -0.12680(19) 0.23539(18) 0.92552(18) 0.0356 1.0000 Uani . . . . . .
C86 C 0.1678(2) 0.1007(2) 1.09506(19) 0.0433 1.0000 Uani . . . . . .
C87 C 0.17613(19) -0.04956(18) 0.68144(19) 0.0344 1.0000 Uani . . . . . .
C88 C 0.67429(19) -0.03357(19) 0.6917(2) 0.0377 1.0000 Uani . . . . . .
C89 C 0.2530(2) -0.09995(17) 0.6983(2) 0.0377 1.0000 Uani . . . . . .
C90 C 0.78294(19) 0.20218(19) 0.5701(2) 0.0383 1.0000 Uani . . . . . .
C91 C 0.16879(19) 0.45770(19) 0.94262(18) 0.0353 1.0000 Uani . . . . . .
C92 C 0.3295(2) 0.3076(2) 1.13319(19) 0.0434 1.0000 Uani . . . . . .
C93 C 0.6274(2) 0.00960(19) 0.55803(19) 0.0382 1.0000 Uani . . . . . .
C94 C 0.0149(2) 0.0776(2) 1.0797(2) 0.0462 1.0000 Uani . . . . . .
C95 C 0.0719(2) 0.0729(2) 1.1339(2) 0.0514 1.0000 Uani . . . . . .
H291 H 0.6440 0.1547 0.6270 0.0390 1.0000 Uiso . . . . . .
H301 H 0.6056 0.3039 0.4190 0.0384 1.0000 Uiso . . . . . .
H361 H 0.5537 0.4598 0.6540 0.0342 1.0000 Uiso . . . . . .
H362 H 0.4516 0.5048 0.6719 0.0342 1.0000 Uiso . . . . . .
H371 H 0.4511 0.4146 0.9571 0.0380 1.0000 Uiso . . . . . .
H401 H 0.2218 0.1333 0.7285 0.0342 1.0000 Uiso . . . . . .
H431 H 0.2426 0.2804 1.0668 0.0447 1.0000 Uiso . . . . . .
H461 H 0.5085 0.4351 0.5403 0.0318 1.0000 Uiso . . . . . .
H462 H 0.4021 0.4129 0.6057 0.0318 1.0000 Uiso . . . . . .
H471 H 0.1762 0.1653 0.8828 0.0373 1.0000 Uiso . . . . . .
H481 H 0.6591 0.4183 0.5221 0.0363 1.0000 Uiso . . . . . .
H501 H 0.3732 -0.0982 0.7342 0.0413 1.0000 Uiso . . . . . .
H541 H 0.4024 -0.0529 0.8880 0.0325 1.0000 Uiso . . . . . .
H542 H 0.2977 -0.0127 0.9153 0.0325 1.0000 Uiso . . . . . .
H551 H 0.4212 0.1989 0.3293 0.0452 1.0000 Uiso . . . . . .
H561 H 0.5652 -0.0199 0.8118 0.0368 1.0000 Uiso . . . . . .
H571 H 0.5790 0.4305 1.0089 0.0435 1.0000 Uiso . . . . . .
H601 H 0.4151 0.5587 0.8145 0.0409 1.0000 Uiso . . . . . .
H611 H 0.3593 0.0153 1.0189 0.0328 1.0000 Uiso . . . . . .
H612 H 0.4575 0.0481 0.9427 0.0328 1.0000 Uiso . . . . . .
H621 H 0.5019 0.1472 1.0117 0.0390 1.0000 Uiso . . . . . .
H631 H 0.1119 0.0722 0.6817 0.0375 1.0000 Uiso . . . . . .
H641 H 0.8299 0.4107 0.4792 0.0428 1.0000 Uiso . . . . . .
H651 H 0.4866 0.0539 0.5845 0.0385 1.0000 Uiso . . . . . .
H661 H 0.0150 0.1120 0.9489 0.0493 1.0000 Uiso . . . . . .
H681 H 0.6511 0.3658 0.7184 0.0404 1.0000 Uiso . . . . . .
H701 H 0.5699 0.2653 0.2992 0.0448 1.0000 Uiso . . . . . .
H711 H 0.3443 0.2053 0.5989 0.0361 1.0000 Uiso . . . . . .
H721 H 0.2367 0.3459 0.8990 0.0354 1.0000 Uiso . . . . . .
H731 H 0.7775 0.3796 0.7719 0.0431 1.0000 Uiso . . . . . .
H741 H 0.3076 0.1707 0.4788 0.0427 1.0000 Uiso . . . . . .
H751 H 0.7423 0.4165 0.9147 0.0459 1.0000 Uiso . . . . . .
H761 H 0.9074 0.2753 0.5110 0.0480 1.0000 Uiso . . . . . .
H781 H 0.5439 0.2176 1.1092 0.0479 1.0000 Uiso . . . . . .
H801 H 0.2836 0.6442 0.8895 0.0476 1.0000 Uiso . . . . . .
H821 H 0.4347 0.3173 1.1868 0.0512 1.0000 Uiso . . . . . .
H831 H 0.1296 0.5795 0.9709 0.0470 1.0000 Uiso . . . . . .
H841 H 0.7614 -0.0369 0.5603 0.0499 1.0000 Uiso . . . . . .
H861 H 0.2073 0.0957 1.1325 0.0531 1.0000 Uiso . . . . . .
H871 H 0.1314 -0.0742 0.6612 0.0423 1.0000 Uiso . . . . . .
H881 H 0.7216 -0.0564 0.7190 0.0458 1.0000 Uiso . . . . . .
H891 H 0.2599 -0.1604 0.6925 0.0467 1.0000 Uiso . . . . . .
H901 H 0.8150 0.1466 0.5809 0.0463 1.0000 Uiso . . . . . .
H911 H 0.1062 0.4321 0.9760 0.0435 1.0000 Uiso . . . . . .
H921 H 0.2843 0.3479 1.1648 0.0536 1.0000 Uiso . . . . . .
H931 H 0.6431 0.0157 0.4932 0.0468 1.0000 Uiso . . . . . .
H941 H -0.0517 0.0591 1.1075 0.0555 1.0000 Uiso . . . . . .
H951 H 0.0437 0.0499 1.1985 0.0629 1.0000 Uiso . . . . . .
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 0.0181 0.0091 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'
Al 0.2130 0.2455 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886
1.1151 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mo -0.0483 2.7339 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 0.0311 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'
P 0.2955 0.4335 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
P2 . Mo1 . P3 . 100.602(19) yes
P2 . Mo1 . P1 . 79.669(19) yes
P3 . Mo1 . P1 . 172.269(19) yes
P2 . Mo1 . P4 . 171.270(19) yes
P3 . Mo1 . P4 . 79.298(19) yes
P1 . Mo1 . P4 . 99.245(19) yes
P2 . Mo1 . N1 . 86.74(5) yes
P3 . Mo1 . N1 . 99.71(6) yes
P1 . Mo1 . N1 . 88.03(6) yes
P4 . Mo1 . N1 . 101.91(5) yes
P2 . Mo1 . N3 . 89.69(5) yes
P3 . Mo1 . N3 . 85.93(6) yes
P1 . Mo1 . N3 . 86.35(6) yes
P4 . Mo1 . N3 . 81.59(5) yes
N1 . Mo1 . N3 . 173.80(7) yes
Mo1 . P2 . C32 . 118.74(7) yes
Mo1 . P2 . C41 . 123.46(8) yes
C32 . P2 . C41 . 102.29(10) yes
Mo1 . P2 . C46 . 104.69(7) yes
C32 . P2 . C46 . 103.49(11) yes
C41 . P2 . C46 . 101.18(10) yes
Mo1 . P3 . C45 . 126.38(8) yes
Mo1 . P3 . C52 . 113.32(8) yes
C45 . P3 . C52 . 101.13(11) yes
Mo1 . P3 . C54 . 109.68(8) yes
C45 . P3 . C54 . 99.69(11) yes
C52 . P3 . C54 . 103.90(11) yes
Mo1 . P1 . C36 . 110.42(8) yes
Mo1 . P1 . C42 . 119.15(8) yes
C36 . P1 . C42 . 102.14(11) yes
Mo1 . P1 . C44 . 118.09(8) yes
C36 . P1 . C44 . 100.91(11) yes
C42 . P1 . C44 . 103.56(11) yes
Mo1 . P4 . C31 . 121.58(8) yes
Mo1 . P4 . C35 . 120.95(8) yes
C31 . P4 . C35 . 103.42(11) yes
Mo1 . P4 . C61 . 105.45(7) yes
C31 . P4 . C61 . 98.55(11) yes
C35 . P4 . C61 . 103.10(11) yes
N2 . Al1 . C26 . 110.72(9) yes
N2 . Al1 . C34 . 104.61(9) yes
C26 . Al1 . C34 . 112.21(10) yes
N2 . Al1 . C38 . 110.71(9) yes
C26 . Al1 . C38 . 106.00(10) yes
C34 . Al1 . C38 . 112.71(10) yes
Mo1 . N1 . N2 . 175.19(17) yes
Mo1 . N3 . N4 . 178.4(2) yes
Al1 . N2 . N1 . 176.59(18) yes
Al1 . C26 . C27 . 125.14(17) yes
Al1 . C26 . C28 . 120.88(16) yes
C27 . C26 . C28 . 113.7(2) yes
F7 . C27 . C26 . 119.8(2) yes
F7 . C27 . C69 . 116.14(19) yes
C26 . C27 . C69 . 124.0(2) yes
F8 . C28 . C26 . 118.7(2) yes
F8 . C28 . C33 . 116.8(2) yes
C26 . C28 . C33 . 124.5(2) yes
C32 . C29 . C90 . 121.0(2) yes
C32 . C29 . H291 . 119.3 no
C90 . C29 . H291 . 119.7 no
C41 . C30 . C70 . 119.8(2) yes
C41 . C30 . H301 . 119.7 no
C70 . C30 . H301 . 120.5 no
P4 . C31 . C47 . 119.02(18) yes
P4 . C31 . C86 . 122.1(2) yes
C47 . C31 . C86 . 118.5(2) yes
P2 . C32 . C29 . 118.22(18) yes
P2 . C32 . C48 . 122.84(18) yes
C29 . C32 . C48 . 118.9(2) yes
F15 . C33 . C28 . 121.5(2) yes
F15 . C33 . C77 . 119.5(2) yes
C28 . C33 . C77 . 119.1(2) yes
Al1 . C34 . C49 . 125.10(19) yes
Al1 . C34 . C51 . 120.83(18) yes
C49 . C34 . C51 . 113.8(2) yes
P4 . C35 . C43 . 119.72(19) yes
P4 . C35 . C62 . 121.73(18) yes
C43 . C35 . C62 . 118.3(2) yes
P1 . C36 . C46 . 111.06(16) yes
P1 . C36 . H361 . 109.5 no
C46 . C36 . H361 . 109.0 no
P1 . C36 . H362 . 109.2 no
C46 . C36 . H362 . 108.9 no
H361 . C36 . H362 . 109.2 no
C44 . C37 . C57 . 120.0(2) yes
C44 . C37 . H371 . 119.9 no
C57 . C37 . H371 . 120.1 no
Al1 . C38 . C53 . 125.00(18) yes
Al1 . C38 . C79 . 121.29(18) yes
C53 . C38 . C79 . 113.7(2) yes
F10 . C39 . C79 . 121.6(2) yes
F10 . C39 . C81 . 118.9(2) yes
C79 . C39 . C81 . 119.5(2) yes
C45 . C40 . C63 . 120.6(2) yes
C45 . C40 . H401 . 119.8 no
C63 . C40 . H401 . 119.7 no
P2 . C41 . C30 . 122.36(18) yes
P2 . C41 . C71 . 118.41(17) yes
C30 . C41 . C71 . 119.2(2) yes
P1 . C42 . C60 . 120.58(19) yes
P1 . C42 . C72 . 120.28(18) yes
C60 . C42 . C72 . 119.1(2) yes
C35 . C43 . C92 . 120.6(3) yes
C35 . C43 . H431 . 119.7 no
C92 . C43 . H431 . 119.6 no
P1 . C44 . C37 . 121.66(19) yes
P1 . C44 . C68 . 119.45(18) yes
C37 . C44 . C68 . 118.8(2) yes
P3 . C45 . C40 . 121.47(17) yes
P3 . C45 . C50 . 119.79(18) yes
C40 . C45 . C50 . 118.7(2) yes
C36 . C46 . P2 . 111.76(16) yes
C36 . C46 . H461 . 109.4 no
P2 . C46 . H461 . 108.9 no
C36 . C46 . H462 . 109.0 no
P2 . C46 . H462 . 108.6 no
H461 . C46 . H462 . 109.1 no
C31 . C47 . C66 . 120.6(2) yes
C31 . C47 . H471 . 119.6 no
C66 . C47 . H471 . 119.8 no
C32 . C48 . C64 . 120.2(2) yes
C32 . C48 . H481 . 120.0 no
C64 . C48 . H481 . 119.8 no
F13 . C49 . C34 . 119.5(2) yes
F13 . C49 . C59 . 116.2(2) yes
C34 . C49 . C59 . 124.2(2) yes
C45 . C50 . C89 . 120.5(2) yes
C45 . C50 . H501 . 119.4 no
C89 . C50 . H501 . 120.1 no
F9 . C51 . C34 . 119.1(2) yes
F9 . C51 . C85 . 116.4(2) yes
C34 . C51 . C85 . 124.5(2) yes
P3 . C52 . C56 . 121.67(18) yes
P3 . C52 . C65 . 118.85(18) yes
C56 . C52 . C65 . 119.0(2) yes
C38 . C53 . F11 . 120.0(2) yes
C38 . C53 . C67 . 124.5(2) yes
F11 . C53 . C67 . 115.4(2) yes
P3 . C54 . C61 . 112.55(16) yes
P3 . C54 . H541 . 108.6 no
C61 . C54 . H541 . 108.8 no
P3 . C54 . H542 . 108.6 no
C61 . C54 . H542 . 108.9 no
H541 . C54 . H542 . 109.4 no
C70 . C55 . C74 . 120.2(2) yes
C70 . C55 . H551 . 120.3 no
C74 . C55 . H551 . 119.5 no
C52 . C56 . C88 . 120.2(2) yes
C52 . C56 . H561 . 119.8 no
C88 . C56 . H561 . 120.1 no
C37 . C57 . C75 . 120.7(2) yes
C37 . C57 . H571 . 119.5 no
C75 . C57 . H571 . 119.8 no
F21 . C58 . C59 . 120.1(3) yes
F21 . C58 . C85 . 119.8(3) yes
C59 . C58 . C85 . 120.1(2) yes
F20 . C59 . C49 . 120.9(3) yes
F20 . C59 . C58 . 120.3(2) yes
C49 . C59 . C58 . 118.8(2) yes
C42 . C60 . C80 . 120.2(3) yes
C42 . C60 . H601 . 119.5 no
C80 . C60 . H601 . 120.3 no
C54 . C61 . P4 . 108.29(15) yes
C54 . C61 . H611 . 109.5 no
P4 . C61 . H611 . 109.6 no
C54 . C61 . H612 . 109.8 no
P4 . C61 . H612 . 110.0 no
H611 . C61 . H612 . 109.6 no
C35 . C62 . C78 . 120.4(2) yes
C35 . C62 . H621 . 119.2 no
C78 . C62 . H621 . 120.3 no
C40 . C63 . C87 . 120.3(2) yes
C40 . C63 . H631 . 119.7 no
C87 . C63 . H631 . 120.0 no
C48 . C64 . C76 . 119.9(2) yes
C48 . C64 . H641 . 120.0 no
C76 . C64 . H641 . 120.2 no
C52 . C65 . C93 . 120.3(2) yes
C52 . C65 . H651 . 119.7 no
C93 . C65 . H651 . 120.1 no
C47 . C66 . C94 . 119.9(3) yes
C47 . C66 . H661 . 120.5 no
C94 . C66 . H661 . 119.6 no
C53 . C67 . F16 . 121.4(2) yes
C53 . C67 . C81 . 118.4(2) yes
F16 . C67 . C81 . 120.2(2) yes
C44 . C68 . C73 . 120.9(2) yes
C44 . C68 . H681 . 119.6 no
C73 . C68 . H681 . 119.5 no
F12 . C69 . C27 . 121.4(2) yes
F12 . C69 . C77 . 119.2(2) yes
C27 . C69 . C77 . 119.3(2) yes
C30 . C70 . C55 . 120.5(2) yes
C30 . C70 . H701 . 119.5 no
C55 . C70 . H701 . 120.0 no
C41 . C71 . C74 . 120.4(2) yes
C41 . C71 . H711 . 119.7 no
C74 . C71 . H711 . 119.9 no
C42 . C72 . C91 . 120.3(2) yes
C42 . C72 . H721 . 119.8 no
C91 . C72 . H721 . 120.0 no
C68 . C73 . C75 . 119.8(2) yes
C68 . C73 . H731 . 120.1 no
C75 . C73 . H731 . 120.1 no
C71 . C74 . C55 . 119.9(2) yes
C71 . C74 . H741 . 119.7 no
C55 . C74 . H741 . 120.4 no
C73 . C75 . C57 . 119.7(2) yes
C73 . C75 . H751 . 119.5 no
C57 . C75 . H751 . 120.8 no
C64 . C76 . C90 . 120.2(2) yes
C64 . C76 . H761 . 119.7 no
C90 . C76 . H761 . 120.1 no
F18 . C77 . C33 . 120.2(2) yes
F18 . C77 . C69 . 120.4(2) yes
C33 . C77 . C69 . 119.4(2) yes
C62 . C78 . C82 . 120.7(3) yes
C62 . C78 . H781 . 119.6 no
C82 . C78 . H781 . 119.7 no
F14 . C79 . C39 . 116.8(2) yes
F14 . C79 . C38 . 119.1(2) yes
C39 . C79 . C38 . 124.0(2) yes
C60 . C80 . C83 . 120.3(3) yes
C60 . C80 . H801 . 119.9 no
C83 . C80 . H801 . 119.8 no
F17 . C81 . C67 . 120.4(2) yes
F17 . C81 . C39 . 119.9(2) yes
C67 . C81 . C39 . 119.7(2) yes
C78 . C82 . C92 . 119.4(2) yes
C78 . C82 . H821 . 120.8 no
C92 . C82 . H821 . 119.8 no
C80 . C83 . C91 . 119.9(2) yes
C80 . C83 . H831 . 120.5 no
C91 . C83 . H831 . 119.6 no
C88 . C84 . C93 . 119.8(2) yes
C88 . C84 . H841 . 120.1 no
C93 . C84 . H841 . 120.1 no
C51 . C85 . F19 . 121.4(3) yes
C51 . C85 . C58 . 118.4(2) yes
F19 . C85 . C58 . 120.2(2) yes
C31 . C86 . C95 . 120.6(3) yes
C31 . C86 . H861 . 119.3 no
C95 . C86 . H861 . 120.0 no
C63 . C87 . C89 . 119.4(2) yes
C63 . C87 . H871 . 120.1 no
C89 . C87 . H871 . 120.5 no
C56 . C88 . C84 . 120.4(2) yes
C56 . C88 . H881 . 119.6 no
C84 . C88 . H881 . 120.0 no
C87 . C89 . C50 . 120.5(2) yes
C87 . C89 . H891 . 119.8 no
C50 . C89 . H891 . 119.8 no
C29 . C90 . C76 . 119.8(2) yes
C29 . C90 . H901 . 120.4 no
C76 . C90 . H901 . 119.7 no
C72 . C91 . C83 . 120.2(3) yes
C72 . C91 . H911 . 120.3 no
C83 . C91 . H911 . 119.5 no
C82 . C92 . C43 . 120.5(3) yes
C82 . C92 . H921 . 120.3 no
C43 . C92 . H921 . 119.2 no
C84 . C93 . C65 . 120.3(3) yes
C84 . C93 . H931 . 119.7 no
C65 . C93 . H931 . 120.0 no
C66 . C94 . C95 . 119.9(3) yes
C66 . C94 . H941 . 120.4 no
C95 . C94 . H941 . 119.7 no
C94 . C95 . C86 . 120.4(3) yes
C94 . C95 . H951 . 118.9 no
C86 . C95 . H951 . 120.8 no
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
Mo1 . P2 . 2.4505(6) yes
Mo1 . P3 . 2.4854(6) yes
Mo1 . P1 . 2.4624(6) yes
Mo1 . P4 . 2.4742(6) yes
Mo1 . N1 . 1.8937(18) yes
Mo1 . N3 . 2.1394(19) yes
P2 . C32 . 1.830(2) yes
P2 . C41 . 1.831(2) yes
P2 . C46 . 1.845(2) yes
P3 . C45 . 1.835(2) yes
P3 . C52 . 1.835(2) yes
P3 . C54 . 1.869(2) yes
P1 . C36 . 1.870(2) yes
P1 . C42 . 1.836(2) yes
P1 . C44 . 1.841(2) yes
P4 . C31 . 1.833(2) yes
P4 . C35 . 1.832(2) yes
P4 . C61 . 1.869(2) yes
Al1 . N2 . 1.876(2) yes
Al1 . C26 . 1.999(2) yes
Al1 . C34 . 2.008(2) yes
Al1 . C38 . 2.022(2) yes
F7 . C27 . 1.355(3) yes
F8 . C28 . 1.360(2) yes
F9 . C51 . 1.360(3) yes
F10 . C39 . 1.345(3) yes
F11 . C53 . 1.348(3) yes
F12 . C69 . 1.347(3) yes
F13 . C49 . 1.362(3) yes
F14 . C79 . 1.361(3) yes
F15 . C33 . 1.345(3) yes
F16 . C67 . 1.342(3) yes
F17 . C81 . 1.339(3) yes
F18 . C77 . 1.341(3) yes
F19 . C85 . 1.340(3) yes
F20 . C59 . 1.345(3) yes
F21 . C58 . 1.343(3) yes
N1 . N2 . 1.174(3) yes
N3 . N4 . 1.094(3) yes
C26 . C27 . 1.387(3) yes
C26 . C28 . 1.385(3) yes
C27 . C69 . 1.378(3) yes
C28 . C33 . 1.375(3) yes
C29 . C32 . 1.390(3) yes
C29 . C90 . 1.387(3) yes
C29 . H291 . 0.955 no
C30 . C41 . 1.395(3) yes
C30 . C70 . 1.394(4) yes
C30 . H301 . 0.953 no
C31 . C47 . 1.394(4) yes
C31 . C86 . 1.397(3) yes
C32 . C48 . 1.394(3) yes
C33 . C77 . 1.377(3) yes
C34 . C49 . 1.385(3) yes
C34 . C51 . 1.384(3) yes
C35 . C43 . 1.401(3) yes
C35 . C62 . 1.395(3) yes
C36 . C46 . 1.525(3) yes
C36 . H361 . 0.950 no
C36 . H362 . 0.954 no
C37 . C44 . 1.386(3) yes
C37 . C57 . 1.392(3) yes
C37 . H371 . 0.961 no
C38 . C53 . 1.389(3) yes
C38 . C79 . 1.375(3) yes
C39 . C79 . 1.383(3) yes
C39 . C81 . 1.372(3) yes
C40 . C45 . 1.386(3) yes
C40 . C63 . 1.391(3) yes
C40 . H401 . 0.956 no
C41 . C71 . 1.392(3) yes
C42 . C60 . 1.402(3) yes
C42 . C72 . 1.391(3) yes
C43 . C92 . 1.384(4) yes
C43 . H431 . 0.959 no
C44 . C68 . 1.402(3) yes
C45 . C50 . 1.400(3) yes
C46 . H461 . 0.949 no
C46 . H462 . 0.954 no
C47 . C66 . 1.393(3) yes
C47 . H471 . 0.957 no
C48 . C64 . 1.396(3) yes
C48 . H481 . 0.952 no
C49 . C59 . 1.384(4) yes
C50 . C89 . 1.381(4) yes
C50 . H501 . 0.956 no
C51 . C85 . 1.386(3) yes
C52 . C56 . 1.392(3) yes
C52 . C65 . 1.408(3) yes
C53 . C67 . 1.389(4) yes
C54 . C61 . 1.531(3) yes
C54 . H541 . 0.950 no
C54 . H542 . 0.951 no
C55 . C70 . 1.371(4) yes
C55 . C74 . 1.385(4) yes
C55 . H551 . 0.958 no
C56 . C88 . 1.395(3) yes
C56 . H561 . 0.956 no
C57 . C75 . 1.384(4) yes
C57 . H571 . 0.958 no
C58 . C59 . 1.373(4) yes
C58 . C85 . 1.376(4) yes
C60 . C80 . 1.389(4) yes
C60 . H601 . 0.955 no
C61 . H611 . 0.953 no
C61 . H612 . 0.946 no
C62 . C78 . 1.391(4) yes
C62 . H621 . 0.957 no
C63 . C87 . 1.384(4) yes
C63 . H631 . 0.954 no
C64 . C76 . 1.388(4) yes
C64 . H641 . 0.952 no
C65 . C93 . 1.384(4) yes
C65 . H651 . 0.958 no
C66 . C94 . 1.380(4) yes
C66 . H661 . 0.956 no
C67 . C81 . 1.373(3) yes
C68 . C73 . 1.386(3) yes
C68 . H681 . 0.958 no
C69 . C77 . 1.374(4) yes
C70 . H701 . 0.959 no
C71 . C74 . 1.388(3) yes
C71 . H711 . 0.953 no
C72 . C91 . 1.400(3) yes
C72 . H721 . 0.960 no
C73 . C75 . 1.386(4) yes
C73 . H731 . 0.953 no
C74 . H741 . 0.952 no
C75 . H751 . 0.953 no
C76 . C90 . 1.381(4) yes
C76 . H761 . 0.958 no
C78 . C82 . 1.377(4) yes
C78 . H781 . 0.959 no
C80 . C83 . 1.389(4) yes
C80 . H801 . 0.959 no
C82 . C92 . 1.385(4) yes
C82 . H821 . 0.957 no
C83 . C91 . 1.382(4) yes
C83 . H831 . 0.949 no
C84 . C88 . 1.385(4) yes
C84 . C93 . 1.391(4) yes
C84 . H841 . 0.949 no
C86 . C95 . 1.381(4) yes
C86 . H861 . 0.953 no
C87 . C89 . 1.386(4) yes
C87 . H871 . 0.961 no
C88 . H881 . 0.946 no
C89 . H891 . 0.956 no
C90 . H901 . 0.956 no
C91 . H911 . 0.950 no
C92 . H921 . 0.956 no
C93 . H931 . 0.957 no
C94 . C95 . 1.383(5) yes
C94 . H941 . 0.956 no
C95 . H951 . 0.957 no
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
C47 . H471 . N1 . 148 0.96 2.56 3.410(4) yes
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 231 54 ' '
