#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:51:55 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293726 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571919.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_1571919
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         'C68 H44 Al2 F30 N4 P4 W, C7 H8'
_chemical_formula_sum            'C75 H52 Al2 F30 N4 P4 W'
_chemical_formula_weight         1940.91
_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                75.1197(9)
_cell_angle_beta                 82.0640(9)
_cell_angle_gamma                76.0014(9)
_cell_formula_units_Z            2
_cell_length_a                   13.44705(13)
_cell_length_b                   13.61546(15)
_cell_length_c                   24.0453(2)
_cell_measurement_reflns_used    54216
_cell_measurement_temperature    100
_cell_measurement_theta_max      78.89
_cell_measurement_theta_min      3.36
_cell_volume                     4114.84(7)
_computing_cell_refinement
; 
CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)
;
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction
; 
 CrysAlisPro 1.171.41.120a (Rigaku OD, 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    '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 0.973
_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  0.049
_diffrn_reflns_av_unetI/netI     0.048
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            85784
_diffrn_reflns_theta_full        72.926
_diffrn_reflns_theta_max         80.139
_diffrn_reflns_theta_min         3.398
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.553
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.01
_refine_diff_density_min         -2.30
_refine_ls_extinction_coef       50(5)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9973
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         17491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.0009948
_refine_ls_shift/su_mean         0.0000441
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² +16.02P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1211
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1211
_reflns_limit_h_max              17
_reflns_limit_h_min              -16
_reflns_limit_k_max              17
_reflns_limit_k_min              -16
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                16374
_reflns_number_total             17520
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.17
_oxford_diffrn_Wilson_scale      1.20
_oxford_refine_ls_r_factor_ref   0.0479
_oxford_refine_ls_scale          1.347(5)
_oxford_reflns_number_all        17491
_cod_data_source_file            d4sc02713b2.cif
_cod_data_source_block           20230913LeonN
_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 1571910--1571919.cif.
;
_cod_original_cell_volume        4114.84(8)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C75 H52 Al2 F30 N4 P4 W1'
_cod_database_code               1571919
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_oxford_refine_ls_r_factor_all   0.0479
_oxford_refine_ls_wr_factor_all  0.1211
_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
W1 W 0.878467(12) 0.274156(11) 0.722419(7) 0.0231 1.0000 Uani . . . . . .
P2 P 0.92665(7) 0.30153(7) 0.61474(4) 0.0237 1.0000 Uani . . . . . .
C3 C 0.9791(3) 0.1748(3) 0.59740(18) 0.0296 1.0000 Uani . . . . . .
C4 C 0.8423(3) 0.3685(3) 0.55667(17) 0.0279 1.0000 Uani . . . . . .
C5 C 0.8254(3) 0.4770(3) 0.53723(17) 0.0291 1.0000 Uani . . . . . .
C6 C 0.7609(3) 0.5285(3) 0.4937(2) 0.0351 1.0000 Uani . . . . . .
C7 C 0.7118(3) 0.4734(3) 0.46896(19) 0.0371 1.0000 Uani . . . . . .
C8 C 0.7288(3) 0.3658(3) 0.4876(2) 0.0367 1.0000 Uani . . . . . .
C9 C 0.7932(3) 0.3138(3) 0.53116(19) 0.0323 1.0000 Uani . . . . . .
P3 P 0.87482(7) 0.46239(7) 0.72549(4) 0.0271 1.0000 Uani . . . . . .
C11 C 0.9929(3) 0.4705(3) 0.75149(19) 0.0335 1.0000 Uani . . . . . .
C12 C 0.8640(3) 0.5689(3) 0.66077(18) 0.0287 1.0000 Uani . . . . . .
C13 C 0.7670(3) 0.6202(3) 0.64161(19) 0.0310 1.0000 Uani . . . . . .
C14 C 0.7574(3) 0.7027(3) 0.5934(2) 0.0357 1.0000 Uani . . . . . .
C15 C 0.8435(4) 0.7339(3) 0.5630(2) 0.0405 1.0000 Uani . . . . . .
C16 C 0.9404(3) 0.6837(3) 0.5809(2) 0.0396 1.0000 Uani . . . . . .
C17 C 0.9498(3) 0.6020(3) 0.6301(2) 0.0331 1.0000 Uani . . . . . .
C18 C 0.7774(4) 0.5202(3) 0.7756(2) 0.0379 1.0000 Uani . . . . . .
P1 P 0.68447(7) 0.30096(7) 0.71240(5) 0.0294 1.0000 Uani . . . . . .
C20 C 0.6652(3) 0.2178(3) 0.6681(2) 0.0362 1.0000 Uani . . . . . .
C21 C 0.6057(3) 0.4278(3) 0.6810(2) 0.0329 1.0000 Uani . . . . . .
C22 C 0.5539(3) 0.4944(3) 0.7165(2) 0.0410 1.0000 Uani . . . . . .
C23 C 0.4960(3) 0.5925(3) 0.6921(3) 0.0487 1.0000 Uani . . . . . .
C24 C 0.4884(3) 0.6231(3) 0.6331(3) 0.0508 1.0000 Uani . . . . . .
C25 C 0.5373(3) 0.5577(4) 0.5981(3) 0.0466 1.0000 Uani . . . . . .
C26 C 0.5967(3) 0.4598(3) 0.6219(2) 0.0354 1.0000 Uani . . . . . .
C27 C 0.6011(3) 0.2568(4) 0.7758(2) 0.0402 1.0000 Uani . . . . . .
P4 P 0.86024(8) 0.22465(8) 0.83189(4) 0.0319 1.0000 Uani . . . . . .
C29 C 0.7426(4) 0.2548(4) 0.8773(2) 0.0471 1.0000 Uani . . . . . .
C30 C 0.8922(4) 0.0830(4) 0.8579(2) 0.0451 1.0000 Uani . . . . . .
C31 C 0.9497(3) 0.2645(3) 0.86731(18) 0.0355 1.0000 Uani . . . . . .
C32 C 0.9177(4) 0.3436(4) 0.8972(2) 0.0448 1.0000 Uani . . . . . .
C33 C 0.9886(6) 0.3742(5) 0.9227(2) 0.0625 1.0000 Uani . . . . . .
C34 C 1.0905(6) 0.3267(6) 0.9188(3) 0.0715 1.0000 Uani . . . . . .
C35 C 1.1237(4) 0.2478(6) 0.8900(2) 0.0603 1.0000 Uani . . . . . .
C36 C 1.0533(4) 0.2162(4) 0.8644(2) 0.0435 1.0000 Uani . . . . . .
N1 N 0.8840(2) 0.1312(2) 0.72463(13) 0.0245 1.0000 Uani . . . . . .
N2 N 0.8884(2) 0.0451(2) 0.72633(15) 0.0288 1.0000 Uani . . . . . .
Al1 Al 0.90497(8) -0.09090(8) 0.71303(5) 0.0273 1.0000 Uani . . . . . .
C40 C 0.7717(3) -0.0893(3) 0.68428(19) 0.0321 1.0000 Uani . . . . . .
C41 C 0.7361(3) -0.0199(3) 0.63445(19) 0.0314 1.0000 Uani . . . . . .
F42 F 0.79239(19) 0.04971(18) 0.60442(11) 0.0364 1.0000 Uani . . . . . .
C43 C 0.6445(3) -0.0141(3) 0.6128(2) 0.0359 1.0000 Uani . . . . . .
F44 F 0.6159(2) 0.0552(2) 0.56401(12) 0.0468 1.0000 Uani . . . . . .
C45 C 0.5820(3) -0.0795(4) 0.6425(2) 0.0412 1.0000 Uani . . . . . .
F46 F 0.4921(2) -0.0753(3) 0.62328(15) 0.0581 1.0000 Uani . . . . . .
C47 C 0.6123(3) -0.1504(3) 0.6927(2) 0.0394 1.0000 Uani . . . . . .
C48 C 0.7060(3) -0.1541(3) 0.7122(2) 0.0348 1.0000 Uani . . . . . .
F49 F 0.7313(2) -0.22624(18) 0.76127(12) 0.0431 1.0000 Uani . . . . . .
F50 F 0.5523(2) -0.2151(2) 0.72226(15) 0.0546 1.0000 Uani . . . . . .
C51 C 0.9251(3) -0.1904(3) 0.78989(18) 0.0323 1.0000 Uani . . . . . .
C52 C 1.0026(3) -0.2786(3) 0.80024(18) 0.0337 1.0000 Uani . . . . . .
F53 F 1.06783(19) -0.30690(18) 0.75616(11) 0.0379 1.0000 Uani . . . . . .
C54 C 1.0178(4) -0.3441(3) 0.8541(2) 0.0428 1.0000 Uani . . . . . .
F55 F 1.0958(3) -0.4287(2) 0.86107(14) 0.0588 1.0000 Uani . . . . . .
C56 C 0.9523(5) -0.3224(4) 0.9005(2) 0.0503 1.0000 Uani . . . . . .
F57 F 0.9649(3) -0.3857(3) 0.95342(13) 0.0729 1.0000 Uani . . . . . .
C58 C 0.8723(5) -0.2366(4) 0.8927(2) 0.0496 1.0000 Uani . . . . . .
C59 C 0.8608(4) -0.1738(3) 0.8381(2) 0.0386 1.0000 Uani . . . . . .
F60 F 0.7794(2) -0.09107(19) 0.83209(13) 0.0464 1.0000 Uani . . . . . .
F61 F 0.8065(3) -0.2167(3) 0.93785(14) 0.0702 1.0000 Uani . . . . . .
C62 C 1.0316(3) -0.1061(3) 0.65947(19) 0.0313 1.0000 Uani . . . . . .
C63 C 1.1265(3) -0.1222(3) 0.6804(2) 0.0377 1.0000 Uani . . . . . .
F64 F 1.1299(2) -0.1229(2) 0.73639(14) 0.0486 1.0000 Uani . . . . . .
C65 C 1.2198(3) -0.1391(3) 0.6485(3) 0.0492 1.0000 Uani . . . . . .
F66 F 1.3087(2) -0.1570(3) 0.6729(2) 0.0752 1.0000 Uani . . . . . .
C67 C 1.2207(4) -0.1357(4) 0.5912(3) 0.0597 1.0000 Uani . . . . . .
F68 F 1.3100(3) -0.1516(3) 0.5590(2) 0.0898 1.0000 Uani . . . . . .
C69 C 1.1288(5) -0.1165(3) 0.5672(2) 0.0568 1.0000 Uani . . . . . .
C70 C 1.0372(4) -0.1040(3) 0.6015(2) 0.0393 1.0000 Uani . . . . . .
F71 F 0.9508(3) -0.0891(2) 0.57513(12) 0.0522 1.0000 Uani . . . . . .
F72 F 1.1283(4) -0.1109(3) 0.51048(15) 0.0882 1.0000 Uani . . . . . .
N3 N 1.0239(2) 0.2474(2) 0.72457(13) 0.0239 1.0000 Uani . . . . . .
N4 N 1.1120(2) 0.2319(2) 0.72372(15) 0.0281 1.0000 Uani . . . . . .
Al2 Al 1.25665(8) 0.20773(8) 0.72323(5) 0.0279 1.0000 Uani . . . . . .
C76 C 1.3179(3) 0.2036(3) 0.64281(18) 0.0292 1.0000 Uani . . . . . .
C77 C 1.2915(3) 0.1399(3) 0.61330(19) 0.0328 1.0000 Uani . . . . . .
F78 F 1.21992(19) 0.08417(19) 0.63857(12) 0.0393 1.0000 Uani . . . . . .
C79 C 1.3353(3) 0.1280(3) 0.5595(2) 0.0379 1.0000 Uani . . . . . .
F80 F 1.3062(2) 0.0655(2) 0.53275(13) 0.0488 1.0000 Uani . . . . . .
C81 C 1.4105(3) 0.1810(3) 0.5330(2) 0.0384 1.0000 Uani . . . . . .
F82 F 1.4567(2) 0.1686(2) 0.48153(12) 0.0518 1.0000 Uani . . . . . .
C83 C 1.4408(3) 0.2448(3) 0.5608(2) 0.0366 1.0000 Uani . . . . . .
C84 C 1.3933(3) 0.2554(3) 0.61410(19) 0.0315 1.0000 Uani . . . . . .
F85 F 1.42492(18) 0.32086(18) 0.63832(12) 0.0380 1.0000 Uani . . . . . .
F86 F 1.5153(2) 0.2958(2) 0.53551(13) 0.0484 1.0000 Uani . . . . . .
C87 C 1.2792(3) 0.3306(3) 0.74649(19) 0.0329 1.0000 Uani . . . . . .
C88 C 1.3188(3) 0.3318(4) 0.7963(2) 0.0395 1.0000 Uani . . . . . .
F89 F 1.3534(2) 0.2402(2) 0.83386(12) 0.0484 1.0000 Uani . . . . . .
C90 C 1.3271(4) 0.4218(5) 0.8099(2) 0.0499 1.0000 Uani . . . . . .
F91 F 1.3661(3) 0.4174(3) 0.85927(16) 0.0698 1.0000 Uani . . . . . .
C92 C 1.2951(4) 0.5166(4) 0.7730(3) 0.0508 1.0000 Uani . . . . . .
F93 F 1.3021(3) 0.6039(3) 0.78630(19) 0.0716 1.0000 Uani . . . . . .
C94 C 1.2576(4) 0.5204(3) 0.7221(2) 0.0443 1.0000 Uani . . . . . .
C95 C 1.2504(3) 0.4286(3) 0.7102(2) 0.0362 1.0000 Uani . . . . . .
F96 F 1.21029(19) 0.43622(18) 0.66045(11) 0.0384 1.0000 Uani . . . . . .
F97 F 1.2294(2) 0.6117(2) 0.68426(16) 0.0574 1.0000 Uani . . . . . .
C98 C 1.3017(3) 0.0668(3) 0.77332(18) 0.0325 1.0000 Uani . . . . . .
C99 C 1.2403(3) -0.0047(3) 0.79732(19) 0.0349 1.0000 Uani . . . . . .
F100 F 1.1387(2) 0.02274(19) 0.79255(12) 0.0420 1.0000 Uani . . . . . .
C101 C 1.2781(4) -0.1056(3) 0.8268(2) 0.0456 1.0000 Uani . . . . . .
F102 F 1.2153(3) -0.1717(2) 0.84857(15) 0.0622 1.0000 Uani . . . . . .
C103 C 1.3809(5) -0.1377(4) 0.8333(2) 0.0512 1.0000 Uani . . . . . .
F104 F 1.4195(3) -0.2352(3) 0.86187(16) 0.0786 1.0000 Uani . . . . . .
C105 C 1.4460(4) -0.0700(4) 0.8112(2) 0.0520 1.0000 Uani . . . . . .
C106 C 1.4050(3) 0.0296(3) 0.7815(2) 0.0385 1.0000 Uani . . . . . .
F107 F 1.4709(2) 0.0938(2) 0.75808(14) 0.0521 1.0000 Uani . . . . . .
F108 F 1.5472(2) -0.1005(3) 0.81818(16) 0.0694 1.0000 Uani . . . . . .
C109 C 0.6458(11) 0.5997(9) 0.9020(5) 0.1336 1.0000 Uani . . . . . .
C110 C 0.5729(12) 0.5471(15) 0.8924(5) 0.1499 1.0000 Uani . . . . . .
C111 C 0.5608(7) 0.4607(12) 0.9282(6) 0.1324 1.0000 Uani . . . . . .
C112 C 0.6160(5) 0.4194(5) 0.9751(4) 0.0722 1.0000 Uani . . . . . .
C113 C 0.6864(4) 0.4661(4) 0.9874(3) 0.0562 1.0000 Uani . . . . . .
C114 C 0.7428(6) 0.4200(7) 1.0397(3) 0.0839 1.0000 Uani . . . . . .
C115 C 0.7017(7) 0.5577(5) 0.9503(4) 0.0872 1.0000 Uani . . . . . .
C2 C 1.0376(3) 0.3620(3) 0.58954(17) 0.0292 1.0000 Uani . . . . . .
H31 H 0.9977 0.1841 0.5571 0.0354 1.0000 Uiso . . . . . .
H32 H 1.0386 0.1405 0.6179 0.0354 1.0000 Uiso . . . . . .
H33 H 0.9291 0.1331 0.6084 0.0354 1.0000 Uiso . . . . . .
H51 H 0.8580 0.5149 0.5547 0.0338 1.0000 Uiso . . . . . .
H61 H 0.7503 0.6030 0.4807 0.0391 1.0000 Uiso . . . . . .
H71 H 0.6663 0.5094 0.4389 0.0432 1.0000 Uiso . . . . . .
H81 H 0.6966 0.3268 0.4700 0.0423 1.0000 Uiso . . . . . .
H91 H 0.8041 0.2394 0.5444 0.0371 1.0000 Uiso . . . . . .
H111 H 0.9909 0.5407 0.7524 0.0385 1.0000 Uiso . . . . . .
H112 H 1.0011 0.4277 0.7894 0.0385 1.0000 Uiso . . . . . .
H113 H 1.0508 0.4479 0.7265 0.0385 1.0000 Uiso . . . . . .
H131 H 0.7070 0.5977 0.6619 0.0362 1.0000 Uiso . . . . . .
H141 H 0.6901 0.7387 0.5813 0.0426 1.0000 Uiso . . . . . .
H151 H 0.8372 0.7907 0.5293 0.0461 1.0000 Uiso . . . . . .
H161 H 1.0010 0.7041 0.5599 0.0464 1.0000 Uiso . . . . . .
H171 H 1.0168 0.5683 0.6427 0.0392 1.0000 Uiso . . . . . .
H181 H 0.7834 0.5897 0.7731 0.0436 1.0000 Uiso . . . . . .
H182 H 0.7870 0.4806 0.8140 0.0436 1.0000 Uiso . . . . . .
H183 H 0.7107 0.5215 0.7661 0.0436 1.0000 Uiso . . . . . .
H201 H 0.5937 0.2272 0.6646 0.0440 1.0000 Uiso . . . . . .
H202 H 0.6917 0.1467 0.6862 0.0440 1.0000 Uiso . . . . . .
H203 H 0.6999 0.2345 0.6311 0.0440 1.0000 Uiso . . . . . .
H221 H 0.5569 0.4720 0.7579 0.0471 1.0000 Uiso . . . . . .
H231 H 0.4623 0.6400 0.7159 0.0549 1.0000 Uiso . . . . . .
H241 H 0.4479 0.6909 0.6171 0.0560 1.0000 Uiso . . . . . .
H251 H 0.5313 0.5800 0.5574 0.0525 1.0000 Uiso . . . . . .
H261 H 0.6311 0.4147 0.5969 0.0403 1.0000 Uiso . . . . . .
H271 H 0.5317 0.2714 0.7660 0.0472 1.0000 Uiso . . . . . .
H272 H 0.6036 0.2912 0.8053 0.0472 1.0000 Uiso . . . . . .
H273 H 0.6228 0.1834 0.7904 0.0472 1.0000 Uiso . . . . . .
H291 H 0.7554 0.2279 0.9168 0.0544 1.0000 Uiso . . . . . .
H292 H 0.7178 0.3282 0.8704 0.0544 1.0000 Uiso . . . . . .
H293 H 0.6914 0.2243 0.8687 0.0544 1.0000 Uiso . . . . . .
H301 H 0.8855 0.0642 0.8987 0.0533 1.0000 Uiso . . . . . .
H302 H 0.9614 0.0558 0.8445 0.0533 1.0000 Uiso . . . . . .
H303 H 0.8473 0.0523 0.8433 0.0533 1.0000 Uiso . . . . . .
H321 H 0.8463 0.3768 0.9000 0.0520 1.0000 Uiso . . . . . .
H331 H 0.9650 0.4295 0.9434 0.0714 1.0000 Uiso . . . . . .
H341 H 1.1394 0.3488 0.9361 0.0775 1.0000 Uiso . . . . . .
H351 H 1.1960 0.2157 0.8868 0.0692 1.0000 Uiso . . . . . .
H361 H 1.0766 0.1604 0.8442 0.0498 1.0000 Uiso . . . . . .
H1091 H 0.6435 0.6578 0.8699 0.1199 1.0000 Uiso . . . . . .
H1121 H 0.6066 0.3539 1.0024 0.0843 1.0000 Uiso . . . . . .
H1141 H 0.7904 0.4626 1.0422 0.0985 1.0000 Uiso . . . . . .
H1142 H 0.6974 0.4167 1.0740 0.0985 1.0000 Uiso . . . . . .
H1143 H 0.7828 0.3520 1.0395 0.0985 1.0000 Uiso . . . . . .
H1151 H 0.7498 0.5964 0.9552 0.0945 1.0000 Uiso . . . . . .
H21 H 1.0513 0.3702 0.5487 0.0441 1.0000 Uiso . . . . . .
H22 H 1.0967 0.3199 0.6079 0.0441 1.0000 Uiso . . . . . .
H23 H 1.0237 0.4290 0.5980 0.0441 1.0000 Uiso . . . . . .
H1101 H 0.5281 0.5628 0.8625 0.1185 1.0000 Uiso . . . . . .
H1111 H 0.5085 0.4201 0.9236 0.1229 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'
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'
W -5.4734 5.5774 29.0818 1.7203 15.4300 9.2259 14.4327 0.3217 5.1198 57.0560
9.8875 '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 . W1 . P3 . 94.79(3) yes
P2 . W1 . P1 . 94.06(3) yes
P3 . W1 . P1 . 96.51(3) yes
P2 . W1 . P4 . 170.02(3) yes
P3 . W1 . P4 . 89.70(3) yes
P1 . W1 . P4 . 94.28(3) yes
P2 . W1 . N1 . 88.06(9) yes
P3 . W1 . N1 . 176.59(9) yes
P1 . W1 . N1 . 85.13(9) yes
P4 . W1 . N1 . 87.20(10) yes
P2 . W1 . N3 . 82.03(9) yes
P3 . W1 . N3 . 87.22(9) yes
P1 . W1 . N3 . 174.83(9) yes
P4 . W1 . N3 . 89.31(9) yes
N1 . W1 . N3 . 91.34(12) yes
W1 . P2 . C3 . 108.95(13) yes
W1 . P2 . C4 . 127.16(13) yes
C3 . P2 . C4 . 102.29(18) yes
W1 . P2 . C2 . 114.32(13) yes
C3 . P2 . C2 . 99.65(18) yes
C4 . P2 . C2 . 100.66(17) yes
P2 . C3 . H31 . 109.8 no
P2 . C3 . H32 . 109.6 no
H31 . C3 . H32 . 109.2 no
P2 . C3 . H33 . 109.7 no
H31 . C3 . H33 . 109.5 no
H32 . C3 . H33 . 109.1 no
P2 . C4 . C5 . 120.0(3) yes
P2 . C4 . C9 . 121.4(3) yes
C5 . C4 . C9 . 118.7(4) yes
C4 . C5 . C6 . 120.4(4) yes
C4 . C5 . H51 . 119.1 no
C6 . C5 . H51 . 120.5 no
C5 . C6 . C7 . 120.5(4) yes
C5 . C6 . H61 . 119.3 no
C7 . C6 . H61 . 120.2 no
C6 . C7 . C8 . 119.5(4) yes
C6 . C7 . H71 . 120.5 no
C8 . C7 . H71 . 120.0 no
C7 . C8 . C9 . 120.3(4) yes
C7 . C8 . H81 . 120.2 no
C9 . C8 . H81 . 119.6 no
C4 . C9 . C8 . 120.7(4) yes
C4 . C9 . H91 . 119.2 no
C8 . C9 . H91 . 120.1 no
W1 . P3 . C11 . 110.76(13) yes
W1 . P3 . C12 . 122.30(13) yes
C11 . P3 . C12 . 101.34(18) yes
W1 . P3 . C18 . 117.03(15) yes
C11 . P3 . C18 . 101.5(2) yes
C12 . P3 . C18 . 101.00(19) yes
P3 . C11 . H111 . 110.1 no
P3 . C11 . H112 . 110.2 no
H111 . C11 . H112 . 108.9 no
P3 . C11 . H113 . 110.1 no
H111 . C11 . H113 . 108.7 no
H112 . C11 . H113 . 108.9 no
P3 . C12 . C13 . 119.9(3) yes
P3 . C12 . C17 . 121.7(3) yes
C13 . C12 . C17 . 118.4(4) yes
C12 . C13 . C14 . 120.5(4) yes
C12 . C13 . H131 . 119.6 no
C14 . C13 . H131 . 120.0 no
C13 . C14 . C15 . 120.4(4) yes
C13 . C14 . H141 . 119.7 no
C15 . C14 . H141 . 119.9 no
C14 . C15 . C16 . 120.1(4) yes
C14 . C15 . H151 . 120.7 no
C16 . C15 . H151 . 119.2 no
C15 . C16 . C17 . 119.4(4) yes
C15 . C16 . H161 . 121.0 no
C17 . C16 . H161 . 119.6 no
C16 . C17 . C12 . 121.2(4) yes
C16 . C17 . H171 . 119.2 no
C12 . C17 . H171 . 119.7 no
P3 . C18 . H181 . 109.7 no
P3 . C18 . H182 . 109.8 no
H181 . C18 . H182 . 109.0 no
P3 . C18 . H183 . 109.9 no
H181 . C18 . H183 . 109.1 no
H182 . C18 . H183 . 109.4 no
W1 . P1 . C20 . 109.54(13) yes
W1 . P1 . C21 . 122.32(12) yes
C20 . P1 . C21 . 103.3(2) yes
W1 . P1 . C27 . 119.03(15) yes
C20 . P1 . C27 . 98.2(2) yes
C21 . P1 . C27 . 100.9(2) yes
P1 . C20 . H201 . 109.7 no
P1 . C20 . H202 . 109.3 no
H201 . C20 . H202 . 108.8 no
P1 . C20 . H203 . 109.9 no
H201 . C20 . H203 . 109.8 no
H202 . C20 . H203 . 109.3 no
P1 . C21 . C22 . 120.1(4) yes
P1 . C21 . C26 . 120.8(3) yes
C22 . C21 . C26 . 119.1(4) yes
C21 . C22 . C23 . 120.0(5) yes
C21 . C22 . H221 . 120.1 no
C23 . C22 . H221 . 119.9 no
C22 . C23 . C24 . 120.0(5) yes
C22 . C23 . H231 . 120.7 no
C24 . C23 . H231 . 119.3 no
C23 . C24 . C25 . 120.5(4) yes
C23 . C24 . H241 . 118.9 no
C25 . C24 . H241 . 120.6 no
C24 . C25 . C26 . 120.0(5) yes
C24 . C25 . H251 . 119.5 no
C26 . C25 . H251 . 120.4 no
C25 . C26 . C21 . 120.4(4) yes
C25 . C26 . H261 . 119.4 no
C21 . C26 . H261 . 120.2 no
P1 . C27 . H271 . 110.2 no
P1 . C27 . H272 . 110.3 no
H271 . C27 . H272 . 108.8 no
P1 . C27 . H273 . 110.1 no
H271 . C27 . H273 . 108.6 no
H272 . C27 . H273 . 108.8 no
W1 . P4 . C29 . 125.76(17) yes
W1 . P4 . C30 . 110.30(16) yes
C29 . P4 . C30 . 99.6(2) yes
W1 . P4 . C31 . 115.44(14) yes
C29 . P4 . C31 . 100.5(2) yes
C30 . P4 . C31 . 101.8(2) yes
P4 . C29 . H291 . 109.9 no
P4 . C29 . H292 . 109.9 no
H291 . C29 . H292 . 109.2 no
P4 . C29 . H293 . 109.8 no
H291 . C29 . H293 . 109.1 no
H292 . C29 . H293 . 108.9 no
P4 . C30 . H301 . 110.6 no
P4 . C30 . H302 . 110.1 no
H301 . C30 . H302 . 109.1 no
P4 . C30 . H303 . 110.0 no
H301 . C30 . H303 . 109.1 no
H302 . C30 . H303 . 108.0 no
P4 . C31 . C32 . 121.9(4) yes
P4 . C31 . C36 . 119.6(4) yes
C32 . C31 . C36 . 118.5(4) yes
C31 . C32 . C33 . 120.5(5) yes
C31 . C32 . H321 . 119.2 no
C33 . C32 . H321 . 120.2 no
C32 . C33 . C34 . 120.2(6) yes
C32 . C33 . H331 . 119.5 no
C34 . C33 . H331 . 120.3 no
C33 . C34 . C35 . 120.3(5) yes
C33 . C34 . H341 . 119.9 no
C35 . C34 . H341 . 119.9 no
C34 . C35 . C36 . 120.1(6) yes
C34 . C35 . H351 . 119.6 no
C36 . C35 . H351 . 120.3 no
C35 . C36 . C31 . 120.3(5) yes
C35 . C36 . H361 . 120.2 no
C31 . C36 . H361 . 119.5 no
W1 . N1 . N2 . 179.2(3) yes
N1 . N2 . Al1 . 168.5(3) yes
N2 . Al1 . C40 . 104.67(15) yes
N2 . Al1 . C51 . 106.09(16) yes
C40 . Al1 . C51 . 111.04(18) yes
N2 . Al1 . C62 . 103.88(15) yes
C40 . Al1 . C62 . 118.18(18) yes
C51 . Al1 . C62 . 111.73(17) yes
Al1 . C40 . C41 . 121.9(3) yes
Al1 . C40 . C48 . 124.2(3) yes
C41 . C40 . C48 . 113.9(4) yes
C40 . C41 . F42 . 119.2(3) yes
C40 . C41 . C43 . 124.7(4) yes
F42 . C41 . C43 . 116.1(4) yes
C41 . C43 . F44 . 120.8(4) yes
C41 . C43 . C45 . 118.9(4) yes
F44 . C43 . C45 . 120.3(4) yes
C43 . C45 . F46 . 120.7(5) yes
C43 . C45 . C47 . 119.7(4) yes
F46 . C45 . C47 . 119.7(4) yes
C45 . C47 . C48 . 119.2(4) yes
C45 . C47 . F50 . 120.5(4) yes
C48 . C47 . F50 . 120.3(4) yes
C47 . C48 . C40 . 123.7(4) yes
C47 . C48 . F49 . 116.0(4) yes
C40 . C48 . F49 . 120.3(4) yes
Al1 . C51 . C52 . 124.6(3) yes
Al1 . C51 . C59 . 121.1(3) yes
C52 . C51 . C59 . 114.2(4) yes
C51 . C52 . F53 . 120.3(4) yes
C51 . C52 . C54 . 123.8(4) yes
F53 . C52 . C54 . 115.9(4) yes
C52 . C54 . F55 . 120.5(4) yes
C52 . C54 . C56 . 119.2(4) yes
F55 . C54 . C56 . 120.3(4) yes
C54 . C56 . F57 . 120.4(5) yes
C54 . C56 . C58 . 119.8(4) yes
F57 . C56 . C58 . 119.9(5) yes
C56 . C58 . C59 . 118.7(5) yes
C56 . C58 . F61 . 119.9(5) yes
C59 . C58 . F61 . 121.5(5) yes
C51 . C59 . C58 . 124.3(4) yes
C51 . C59 . F60 . 118.9(4) yes
C58 . C59 . F60 . 116.8(4) yes
Al1 . C62 . C63 . 119.5(3) yes
Al1 . C62 . C70 . 127.0(3) yes
C63 . C62 . C70 . 113.5(4) yes
C62 . C63 . F64 . 118.6(4) yes
C62 . C63 . C65 . 125.1(5) yes
F64 . C63 . C65 . 116.3(4) yes
C63 . C65 . F66 . 121.1(6) yes
C63 . C65 . C67 . 118.8(5) yes
F66 . C65 . C67 . 120.1(5) yes
C65 . C67 . F68 . 120.3(6) yes
C65 . C67 . C69 . 119.2(5) yes
F68 . C67 . C69 . 120.5(6) yes
C67 . C69 . C70 . 119.8(5) yes
C67 . C69 . F72 . 119.9(5) yes
C70 . C69 . F72 . 120.3(6) yes
C69 . C70 . C62 . 123.6(5) yes
C69 . C70 . F71 . 116.2(5) yes
C62 . C70 . F71 . 120.2(4) yes
W1 . N3 . N4 . 177.5(3) yes
N3 . N4 . Al2 . 179.1(3) yes
N4 . Al2 . C76 . 108.37(16) yes
N4 . Al2 . C87 . 103.67(16) yes
C76 . Al2 . C87 . 111.34(18) yes
N4 . Al2 . C98 . 106.54(16) yes
C76 . Al2 . C98 . 107.56(17) yes
C87 . Al2 . C98 . 118.82(18) yes
Al2 . C76 . C77 . 120.7(3) yes
Al2 . C76 . C84 . 124.5(3) yes
C77 . C76 . C84 . 114.6(4) yes
C76 . C77 . F78 . 118.9(4) yes
C76 . C77 . C79 . 123.9(4) yes
F78 . C77 . C79 . 117.2(4) yes
C77 . C79 . F80 . 121.3(4) yes
C77 . C79 . C81 . 119.1(4) yes
F80 . C79 . C81 . 119.6(4) yes
C79 . C81 . F82 . 120.4(4) yes
C79 . C81 . C83 . 119.5(4) yes
F82 . C81 . C83 . 120.1(4) yes
C81 . C83 . C84 . 119.1(4) yes
C81 . C83 . F86 . 119.8(4) yes
C84 . C83 . F86 . 121.1(4) yes
C76 . C84 . C83 . 123.8(4) yes
C76 . C84 . F85 . 120.1(4) yes
C83 . C84 . F85 . 116.1(4) yes
Al2 . C87 . C88 . 127.7(3) yes
Al2 . C87 . C95 . 118.4(3) yes
C88 . C87 . C95 . 113.9(4) yes
C87 . C88 . F89 . 119.2(4) yes
C87 . C88 . C90 . 123.4(5) yes
F89 . C88 . C90 . 117.4(4) yes
C88 . C90 . F91 . 120.4(5) yes
C88 . C90 . C92 . 120.0(5) yes
F91 . C90 . C92 . 119.6(5) yes
C90 . C92 . F93 . 120.1(5) yes
C90 . C92 . C94 . 119.4(4) yes
F93 . C92 . C94 . 120.5(5) yes
C92 . C94 . C95 . 118.7(5) yes
C92 . C94 . F97 . 120.6(4) yes
C95 . C94 . F97 . 120.7(5) yes
C87 . C95 . C94 . 124.5(5) yes
C87 . C95 . F96 . 118.7(4) yes
C94 . C95 . F96 . 116.8(4) yes
Al2 . C98 . C99 . 126.1(3) yes
Al2 . C98 . C106 . 118.8(3) yes
C99 . C98 . C106 . 114.7(4) yes
C98 . C99 . F100 . 120.1(4) yes
C98 . C99 . C101 . 123.5(4) yes
F100 . C99 . C101 . 116.4(4) yes
C99 . C101 . F102 . 120.9(5) yes
C99 . C101 . C103 . 118.9(5) yes
F102 . C101 . C103 . 120.1(4) yes
C101 . C103 . F104 . 120.1(5) yes
C101 . C103 . C105 . 120.5(4) yes
F104 . C103 . C105 . 119.4(5) yes
C103 . C105 . C106 . 118.5(5) yes
C103 . C105 . F108 . 120.8(5) yes
C106 . C105 . F108 . 120.6(5) yes
C98 . C106 . C105 . 123.8(5) yes
C98 . C106 . F107 . 118.5(4) yes
C105 . C106 . F107 . 117.7(4) yes
C110 . C109 . C115 . 118.9(11) yes
C110 . C109 . H1091 . 104.6 no
C115 . C109 . H1091 . 136.5 no
C109 . C110 . C111 . 119.6(11) yes
C109 . C110 . H1101 . 131.5 no
C111 . C110 . H1101 . 109.0 no
C110 . C111 . C112 . 121.5(12) yes
C110 . C111 . H1111 . 122.7 no
C112 . C111 . H1111 . 115.7 no
C111 . C112 . C113 . 122.1(10) yes
C111 . C112 . H1121 . 121.5 no
C113 . C112 . H1121 . 116.3 no
C112 . C113 . C114 . 120.4(7) yes
C112 . C113 . C115 . 118.1(7) yes
C114 . C113 . C115 . 121.4(7) yes
C113 . C114 . H1141 . 110.3 no
C113 . C114 . H1142 . 111.7 no
H1141 . C114 . H1142 . 106.8 no
C113 . C114 . H1143 . 111.9 no
H1141 . C114 . H1143 . 107.0 no
H1142 . C114 . H1143 . 108.9 no
C109 . C115 . C113 . 119.7(10) yes
C109 . C115 . H1151 . 115.9 no
C113 . C115 . H1151 . 124.3 no
P2 . C2 . H21 . 109.9 no
P2 . C2 . H22 . 110.3 no
H21 . C2 . H22 . 108.9 no
P2 . C2 . H23 . 110.1 no
H21 . C2 . H23 . 108.6 no
H22 . C2 . H23 . 109.0 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
W1 . P2 . 2.5338(10) yes
W1 . P3 . 2.5714(9) yes
W1 . P1 . 2.5815(10) yes
W1 . P4 . 2.5364(10) yes
W1 . N1 . 1.917(3) yes
W1 . N3 . 1.906(3) yes
P2 . C3 . 1.829(4) yes
P2 . C4 . 1.830(4) yes
P2 . C2 . 1.833(4) yes
C3 . H31 . 0.949 no
C3 . H32 . 0.954 no
C3 . H33 . 0.951 no
C4 . C5 . 1.402(5) yes
C4 . C9 . 1.398(5) yes
C5 . C6 . 1.385(5) yes
C5 . H51 . 0.952 no
C6 . C7 . 1.389(6) yes
C6 . H61 . 0.963 no
C7 . C8 . 1.389(6) yes
C7 . H71 . 0.965 no
C8 . C9 . 1.386(6) yes
C8 . H81 . 0.963 no
C9 . H91 . 0.961 no
P3 . C11 . 1.822(4) yes
P3 . C12 . 1.830(4) yes
P3 . C18 . 1.827(4) yes
C11 . H111 . 0.955 no
C11 . H112 . 0.953 no
C11 . H113 . 0.955 no
C12 . C13 . 1.400(5) yes
C12 . C17 . 1.387(6) yes
C13 . C14 . 1.388(6) yes
C13 . H131 . 0.957 no
C14 . C15 . 1.377(6) yes
C14 . H141 . 0.964 no
C15 . C16 . 1.388(6) yes
C15 . H151 . 0.963 no
C16 . C17 . 1.396(6) yes
C16 . H161 . 0.959 no
C17 . H171 . 0.958 no
C18 . H181 . 0.955 no
C18 . H182 . 0.951 no
C18 . H183 . 0.950 no
P1 . C20 . 1.822(5) yes
P1 . C21 . 1.828(4) yes
P1 . C27 . 1.824(5) yes
C20 . H201 . 0.951 no
C20 . H202 . 0.956 no
C20 . H203 . 0.945 no
C21 . C22 . 1.401(6) yes
C21 . C26 . 1.388(7) yes
C22 . C23 . 1.398(6) yes
C22 . H221 . 0.968 no
C23 . C24 . 1.383(9) yes
C23 . H231 . 0.963 no
C24 . C25 . 1.373(8) yes
C24 . H241 . 0.963 no
C25 . C26 . 1.401(6) yes
C25 . H251 . 0.956 no
C26 . H261 . 0.963 no
C27 . H271 . 0.955 no
C27 . H272 . 0.952 no
C27 . H273 . 0.955 no
P4 . C29 . 1.817(5) yes
P4 . C30 . 1.830(5) yes
P4 . C31 . 1.818(5) yes
C29 . H291 . 0.951 no
C29 . H292 . 0.953 no
C29 . H293 . 0.954 no
C30 . H301 . 0.946 no
C30 . H302 . 0.958 no
C30 . H303 . 0.959 no
C31 . C32 . 1.396(6) yes
C31 . C36 . 1.390(6) yes
C32 . C33 . 1.394(8) yes
C32 . H321 . 0.959 no
C33 . C34 . 1.368(10) yes
C33 . H331 . 0.975 no
C34 . C35 . 1.377(10) yes
C34 . H341 . 0.966 no
C35 . C36 . 1.398(7) yes
C35 . H351 . 0.966 no
C36 . H361 . 0.970 no
N1 . N2 . 1.149(4) yes
N2 . Al1 . 1.915(3) yes
Al1 . C40 . 2.001(4) yes
Al1 . C51 . 2.000(4) yes
Al1 . C62 . 1.990(4) yes
C40 . C41 . 1.384(6) yes
C40 . C48 . 1.386(6) yes
C41 . F42 . 1.356(5) yes
C41 . C43 . 1.380(6) yes
C43 . F44 . 1.339(5) yes
C43 . C45 . 1.370(7) yes
C45 . F46 . 1.336(5) yes
C45 . C47 . 1.378(7) yes
C47 . C48 . 1.388(6) yes
C47 . F50 . 1.341(5) yes
C48 . F49 . 1.352(5) yes
C51 . C52 . 1.379(6) yes
C51 . C59 . 1.381(6) yes
C52 . F53 . 1.353(5) yes
C52 . C54 . 1.380(6) yes
C54 . F55 . 1.349(5) yes
C54 . C56 . 1.370(8) yes
C56 . F57 . 1.348(5) yes
C56 . C58 . 1.376(8) yes
C58 . C59 . 1.376(7) yes
C58 . F61 . 1.343(6) yes
C59 . F60 . 1.361(5) yes
C62 . C63 . 1.383(6) yes
C62 . C70 . 1.378(6) yes
C63 . F64 . 1.352(6) yes
C63 . C65 . 1.378(6) yes
C65 . F66 . 1.345(6) yes
C65 . C67 . 1.365(9) yes
C67 . F68 . 1.338(6) yes
C67 . C69 . 1.376(10) yes
C69 . C70 . 1.385(7) yes
C69 . F72 . 1.346(7) yes
C70 . F71 . 1.348(6) yes
N3 . N4 . 1.150(4) yes
N4 . Al2 . 1.891(3) yes
Al2 . C76 . 2.004(4) yes
Al2 . C87 . 1.994(4) yes
Al2 . C98 . 1.988(4) yes
C76 . C77 . 1.384(6) yes
C76 . C84 . 1.380(6) yes
C77 . F78 . 1.352(5) yes
C77 . C79 . 1.377(6) yes
C79 . F80 . 1.344(5) yes
C79 . C81 . 1.375(7) yes
C81 . F82 . 1.338(5) yes
C81 . C83 . 1.382(7) yes
C83 . C84 . 1.376(6) yes
C83 . F86 . 1.345(5) yes
C84 . F85 . 1.354(5) yes
C87 . C88 . 1.381(6) yes
C87 . C95 . 1.392(6) yes
C88 . F89 . 1.358(5) yes
C88 . C90 . 1.379(7) yes
C90 . F91 . 1.346(6) yes
C90 . C92 . 1.374(8) yes
C92 . F93 . 1.336(5) yes
C92 . C94 . 1.371(8) yes
C94 . C95 . 1.379(6) yes
C94 . F97 . 1.342(6) yes
C95 . F96 . 1.349(5) yes
C98 . C99 . 1.390(6) yes
C98 . C106 . 1.381(6) yes
C99 . F100 . 1.338(5) yes
C99 . C101 . 1.382(6) yes
C101 . F102 . 1.341(6) yes
C101 . C103 . 1.364(8) yes
C103 . F104 . 1.342(5) yes
C103 . C105 . 1.382(8) yes
C105 . C106 . 1.379(6) yes
C105 . F108 . 1.344(6) yes
C106 . F107 . 1.360(5) yes
C109 . C110 . 1.42(2) yes
C109 . C115 . 1.390(16) yes
C109 . H1091 . 0.951 no
C110 . C111 . 1.30(2) yes
C110 . H1101 . 0.950 no
C111 . C112 . 1.357(14) yes
C111 . H1111 . 1.028 no
C112 . C113 . 1.361(9) yes
C112 . H1121 . 0.988 no
C113 . C114 . 1.477(10) yes
C113 . C115 . 1.377(9) yes
C114 . H1141 . 0.978 no
C114 . H1142 . 0.954 no
C114 . H1143 . 0.952 no
C115 . H1151 . 0.962 no
C2 . H21 . 0.956 no
C2 . H22 . 0.951 no
C2 . H23 . 0.954 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
C27 . H272 . C29 . 129 0.95 2.60 3.285(8) yes
C29 . H293 . C27 . 131 0.95 2.58 3.285(8) yes
C2 . H23 . C17 . 168 0.95 2.59 3.531(8) 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 -0.033 0.000 0.000 475 120 ' '
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 1 1 x .
2 1 4 x .
0 5 1 x .
-11 -12 2 x .
13 0 -8 x .
-11 -11 3 x .
-12 -9 4 x .
-11 -13 1 x .
-5 -3 4 x .
-2 0 -4 x .
-3 0 4 x .
2 0 2 x .
2 2 1 x .
-2 -2 -1 x .
-12 -11 2 x .
-10 -11 4 x .
13 1 -8 x .
-11 -3 9 x .
15 1 -5 x .
-11 -10 4 x .
14 5 -5 x .
6 11 -6 x .
14 2 -6 x .
14 1 -7 x .
-12 -10 3 x .
-2 -2 4 x .
-14 -6 4 x .
2 2 -4 x .
0 4 -1 x .
-2 0 -2 x .
2 2 2 x .
-2 -2 -2 x .
0 1 2 x .
0 1 3 x .
0 -1 1 x .
-6 -11 6 x .
0 0 3 x .
0 0 4 x .
0 -1 2 x .
0 -1 3 x .
2 1 3 x .
0 1 4 x .
