#------------------------------------------------------------------------------
#$Date: 2024-12-06 17:13:49 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/37/7133796.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_7133796
loop_
_publ_author_name
'Tang, Beili'
'Ju, Shaoying'
'Yan, Weili'
'Chen, Ting'
'Stephan, Douglas W.'
'Wu, Yile'
_publ_section_title
;
 Reactivity of N-(isocyanoimino)triphenylphosphorane toward group
 13 Lewis acids.
;
_journal_issue                   88
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12932
_journal_page_last               12935
_journal_paper_doi               10.1039/d4cc04490h
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety
'C50 H30 Al F10 N4 P2, Al C24 F20, C7 H8, 0.5[], 1[]'
_chemical_formula_sum            'C81 H38 Al2 F30 N4 P2'
_chemical_formula_weight         1753.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-26
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-26 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                94.3340(10)
_cell_angle_beta                 99.0020(10)
_cell_angle_gamma                100.3890(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2784(2)
_cell_length_b                   17.5791(4)
_cell_length_c                   20.1614(5)
_cell_measurement_reflns_used    8454
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      67.874
_cell_measurement_theta_min      2.232
_cell_volume                     3861.10(15)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50107
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.346
_diffrn_reflns_theta_min         2.231
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.820
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0981 before and 0.0657 after correction.
The Ratio of minimum to maximum transmission is 0.8622.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       block
_exptl_crystal_F_000             1756
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         14089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0707P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1439
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9263
_reflns_number_total             14089
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04490h2.cif
_cod_data_source_block           m1
_cod_depositor_comments
'Adding full bibliography for 7133795--7133800.cif.'
_cod_database_code               7133796
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C01C(H01C), C01F(H01F), C01I(H01I), C01J(H01J), C01L(H01L), C01N(H01N),
 C01O(H01O), C01P(H01P), C01R(H01R), C01S(H01S), C01T(H01T), C01Y(H01Y),
 C01Z(H01Z), C023(H023), C026(H026), C027(H027), C029(H029), C02B(H02B),
 C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F), C02H(H02H), C02K(H02K),
 C02O(H02O), C02P(H02P), C02R(H02R), C02U(H02U), C02Z(H02Z), C033(H033),
 C035(H035), C037(H037), C038(H038), C039(H039), C03A(H03A)
2.b Idealised Me refined as rotating group:
 C03C(H03B,H03C,H03D)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 54 electrons were 
found in a volume of 270Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
0.5[None] per formula unit 
which account for 0 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P001 P 0.67168(7) 0.72654(4) 1.08472(4) 0.02264(16) Uani 1 1 d . . . . .
P002 P 0.54212(7) 0.65840(4) 0.79172(4) 0.02447(17) Uani 1 1 d . . . . .
Al03 Al 0.68689(8) 0.76667(5) 0.93109(4) 0.02286(19) Uani 1 1 d . . . . .
Al04 Al 0.90020(9) 0.30508(5) 0.61119(5) 0.0324(2) Uani 1 1 d . . . . .
F005 F 0.78274(17) 0.89955(11) 0.84372(10) 0.0391(5) Uani 1 1 d . . . . .
F006 F 0.9096(2) 0.26171(11) 0.76672(10) 0.0434(5) Uani 1 1 d . . . . .
F007 F 0.47442(18) 0.84240(12) 0.97558(11) 0.0471(5) Uani 1 1 d . . . . .
F008 F 1.12470(18) 0.25431(11) 0.68750(11) 0.0489(5) Uani 1 1 d . . . . .
F009 F 0.83569(18) 0.63798(11) 0.91202(11) 0.0460(5) Uani 1 1 d . . . . .
F00A F 0.91687(18) 0.90943(11) 0.97235(11) 0.0449(5) Uani 1 1 d . . . . .
F00B F 0.6990(2) 1.02805(12) 0.81140(12) 0.0529(6) Uani 1 1 d . . . . .
F00C F 0.65723(19) 0.23285(13) 0.64922(10) 0.0502(5) Uani 1 1 d . . . . .
F00D F 0.5002(2) 1.06290(11) 0.85965(12) 0.0543(6) Uani 1 1 d . . . . .
F00E F 0.9047(2) 0.48173(12) 0.64674(12) 0.0534(6) Uani 1 1 d . . . . .
F00F F 0.38835(19) 0.96935(13) 0.94077(12) 0.0510(5) Uani 1 1 d . . . . .
F00G F 0.73536(19) 0.12600(12) 0.57070(12) 0.0535(6) Uani 1 1 d . . . . .
F00H F 1.1525(2) 0.43516(14) 0.64923(11) 0.0573(6) Uani 1 1 d . . . . .
F00I F 0.9101(2) 0.34742(13) 0.88100(10) 0.0511(5) Uani 1 1 d . . . . .
F00J F 1.1723(2) 0.11643(12) 0.72246(13) 0.0608(7) Uani 1 1 d . . . . .
F00K F 1.15818(19) 0.90985(14) 0.99304(13) 0.0630(7) Uani 1 1 d . . . . .
F00L F 0.7753(2) 0.37565(15) 0.47359(13) 0.0656(7) Uani 1 1 d . . . . .
F00M F 0.8966(2) 0.56740(12) 0.76277(14) 0.0641(7) Uani 1 1 d . . . . .
F00N F 0.9249(2) 0.26656(15) 0.46145(12) 0.0635(7) Uani 1 1 d . . . . .
F00O F 0.8994(2) 0.49937(14) 0.88032(13) 0.0619(6) Uani 1 1 d . . . . .
F00P F 0.9998(2) -0.01398(12) 0.68758(14) 0.0706(8) Uani 1 1 d . . . . .
N00Q N 0.6241(2) 0.71324(13) 1.00242(12) 0.0216(5) Uani 1 1 d . . . . .
N00R N 0.5829(2) 0.68239(13) 0.87377(12) 0.0242(5) Uani 1 1 d . . . . .
F00S F 1.3220(2) 0.48507(14) 0.57505(14) 0.0669(7) Uani 1 1 d . . . . .
F00T F 0.3618(2) 0.27612(15) 0.47297(13) 0.0650(7) Uani 1 1 d . . . . .
F00U F 0.7797(2) -0.00778(12) 0.61186(15) 0.0706(8) Uani 1 1 d . . . . .
F00V F 1.0792(2) 0.63996(15) 0.93181(15) 0.0708(7) Uani 1 1 d . . . . .
F00W F 0.4210(2) 0.21487(17) 0.59095(13) 0.0702(8) Uani 1 1 d . . . . .
F00X F 0.5402(2) 0.35563(16) 0.41540(13) 0.0709(8) Uani 1 1 d . . . . .
F00Y F 1.23911(19) 0.77548(18) 0.97084(15) 0.0769(8) Uani 1 1 d . . . . .
F00Z F 1.2927(2) 0.43034(16) 0.44342(13) 0.0710(7) Uani 1 1 d . . . . .
N010 N 0.5107(2) 0.62977(13) 0.90789(12) 0.0259(5) Uani 1 1 d . . . . .
F011 F 1.0931(3) 0.3205(2) 0.38719(12) 0.0839(9) Uani 1 1 d . . . . .
N012 N 0.4132(3) 0.55580(16) 1.04245(14) 0.0374(7) Uani 1 1 d . . . . .
C013 C 0.5563(3) 0.74951(16) 1.12942(15) 0.0260(6) Uani 1 1 d . . . . .
C014 C 0.7947(3) 0.80892(16) 1.10271(15) 0.0253(6) Uani 1 1 d . . . . .
C015 C 0.5683(3) 0.56416(16) 0.76477(15) 0.0249(6) Uani 1 1 d . . . . .
C016 C 0.3833(3) 0.66191(16) 0.76818(15) 0.0277(7) Uani 1 1 d . . . . .
C017 C 0.6341(3) 0.72930(17) 0.75320(15) 0.0281(7) Uani 1 1 d . . . . .
C018 C 0.4681(3) 0.59651(17) 1.01152(15) 0.0269(6) Uani 1 1 d . . . . .
C019 C 0.7216(3) 0.64037(17) 1.11088(16) 0.0279(7) Uani 1 1 d . . . . .
C01A C 0.6324(3) 0.86513(16) 0.91158(15) 0.0260(6) Uani 1 1 d . . . . .
C01B C 0.8664(3) 0.77353(18) 0.94064(16) 0.0289(7) Uani 1 1 d . . . . .
C01C C 0.4364(3) 0.74707(17) 1.09743(16) 0.0292(7) Uani 1 1 d . . . . .
H01C H 0.413867 0.732821 1.050115 0.035 Uiso 1 1 calc R U . . .
C01D C 0.5368(3) 0.64792(16) 0.97242(15) 0.0250(6) Uani 1 1 d . . . . .
C01E C 0.6843(3) 0.91506(17) 0.86961(16) 0.0291(7) Uani 1 1 d . . . . .
C01F C 0.5751(3) 0.50771(17) 0.80937(16) 0.0307(7) Uani 1 1 d . . . . .
H01F H 0.568866 0.519395 0.855330 0.037 Uiso 1 1 calc R U . . .
C01G C 0.5316(3) 0.88650(17) 0.93405(16) 0.0307(7) Uani 1 1 d . . . . .
C01H C 0.7286(3) 0.30281(18) 0.56391(17) 0.0340(7) Uani 1 1 d . . . . .
C01I C 0.9145(3) 0.80005(19) 1.12364(17) 0.0336(7) Uani 1 1 d . . . . .
H01I H 0.933086 0.749623 1.126030 0.040 Uiso 1 1 calc R U . . .
C01J C 0.5800(3) 0.54686(19) 0.69776(16) 0.0349(7) Uani 1 1 d . . . . .
H01J H 0.578494 0.585588 0.667389 0.042 Uiso 1 1 calc R U . . .
C01K C 0.9142(3) 0.7072(2) 0.93164(17) 0.0352(7) Uani 1 1 d . . . . .
C01L C 0.7670(3) 0.88287(17) 1.09921(16) 0.0312(7) Uani 1 1 d . . . . .
H01L H 0.684991 0.888623 1.085120 0.037 Uiso 1 1 calc R U . . .
C01M C 0.9097(3) 0.33781(19) 0.76197(17) 0.0345(7) Uani 1 1 d . . . . .
C01N C 0.3315(3) 0.71021(19) 0.80802(18) 0.0368(8) Uani 1 1 d . . . . .
H01N H 0.379646 0.739819 0.847619 0.044 Uiso 1 1 calc R U . . .
C01O C 0.3119(3) 0.61859(19) 0.71002(17) 0.0345(7) Uani 1 1 d . . . . .
H01O H 0.346260 0.584996 0.682717 0.041 Uiso 1 1 calc R U . . .
C01P C 0.7693(3) 0.59620(18) 1.06491(17) 0.0341(7) Uani 1 1 d . . . . .
H01P H 0.776660 0.612791 1.021720 0.041 Uiso 1 1 calc R U . . .
C01Q C 0.9278(3) 0.19771(18) 0.62814(16) 0.0337(7) Uani 1 1 d . . . . .
C01R C 0.3500(3) 0.76555(19) 1.13500(18) 0.0371(8) Uani 1 1 d . . . . .
H01R H 0.268437 0.763698 1.113133 0.044 Uiso 1 1 calc R U . . .
C01S C 0.5988(3) 0.41690(18) 0.71996(18) 0.0358(8) Uani 1 1 d . . . . .
H01S H 0.607474 0.366220 0.704253 0.043 Uiso 1 1 calc R U . . .
C01T C 0.7582(3) 0.72690(19) 0.75644(18) 0.0354(8) Uani 1 1 d . . . . .
H01T H 0.792399 0.689126 0.780240 0.043 Uiso 1 1 calc R U . . .
C01U C 0.9532(3) 0.84089(19) 0.96080(17) 0.0350(7) Uani 1 1 d . . . . .
C01V C 0.9073(3) 0.3807(2) 0.82217(18) 0.0394(8) Uani 1 1 d . . . . .
C01W C 0.8453(3) 0.1278(2) 0.60980(18) 0.0389(8) Uani 1 1 d . . . . .
C01X C 1.0361(3) 0.18965(18) 0.66570(17) 0.0368(8) Uani 1 1 d . . . . .
C01Y C 0.8601(3) 0.94793(19) 1.11643(19) 0.0393(8) Uani 1 1 d . . . . .
H01Y H 0.842124 0.998506 1.113986 0.047 Uiso 1 1 calc R U . . .
C01Z C 0.5939(3) 0.47298(19) 0.67567(17) 0.0390(8) Uani 1 1 d . . . . .
H01Z H 0.600118 0.460773 0.629788 0.047 Uiso 1 1 calc R U . . .
C020 C 0.6434(3) 0.98107(18) 0.85163(18) 0.0356(8) Uani 1 1 d . . . . .
C021 C 0.5434(3) 0.99893(18) 0.87588(18) 0.0383(8) Uani 1 1 d . . . . .
C022 C 0.6314(3) 0.2640(2) 0.58970(16) 0.0372(8) Uani 1 1 d . . . . .
C023 C 0.8060(3) 0.52806(19) 1.0823(2) 0.0408(9) Uani 1 1 d . . . . .
H023 H 0.838985 0.498134 1.051198 0.049 Uiso 1 1 calc R U . . .
C024 C 1.1323(3) 0.4052(2) 0.58280(18) 0.0393(8) Uani 1 1 d . . . . .
C025 C 1.0282(3) 0.34965(19) 0.55828(17) 0.0364(8) Uani 1 1 d . . . . .
C026 C 0.5911(3) 0.43399(18) 0.78642(17) 0.0345(7) Uani 1 1 d . . . . .
H026 H 0.596634 0.395597 0.816886 0.041 Uiso 1 1 calc R U . . .
C027 C 0.5884(3) 0.77274(17) 1.19920(16) 0.0311(7) Uani 1 1 d . . . . .
H027 H 0.670259 0.776179 1.221385 0.037 Uiso 1 1 calc R U . . .
C028 C 0.9099(3) 0.36824(18) 0.70057(18) 0.0342(7) Uani 1 1 d . . . . .
C029 C 0.5007(3) 0.79061(19) 1.23564(18) 0.0383(8) Uani 1 1 d . . . . .
H029 H 0.522701 0.805745 1.282853 0.046 Uiso 1 1 calc R U . . .
C02A C 0.6906(3) 0.3343(2) 0.50454(18) 0.0395(8) Uani 1 1 d . . . . .
C02B C 0.7125(3) 0.61645(19) 1.17413(17) 0.0358(8) Uani 1 1 d . . . . .
H02B H 0.681660 0.646639 1.206052 0.043 Uiso 1 1 calc R U . . .
C02C C 0.5845(3) 0.78554(19) 0.71851(18) 0.0395(8) Uani 1 1 d . . . . .
H02C H 0.500539 0.787930 0.716310 0.047 Uiso 1 1 calc R U . . .
C02D C 0.7945(3) 0.50399(19) 1.1447(2) 0.0436(9) Uani 1 1 d . . . . .
H02D H 0.818113 0.456782 1.156123 0.052 Uiso 1 1 calc R U . . .
C02E C 0.1905(3) 0.6250(2) 0.69243(19) 0.0425(9) Uani 1 1 d . . . . .
H02E H 0.142078 0.596341 0.652466 0.051 Uiso 1 1 calc R U . . .
C02F C 0.3820(3) 0.7866(2) 1.20398(18) 0.0404(8) Uani 1 1 d . . . . .
H02F H 0.322127 0.798283 1.229397 0.048 Uiso 1 1 calc R U . . .
C02G C 0.4871(3) 0.95182(19) 0.91699(18) 0.0360(8) Uani 1 1 d . . . . .
C02H C 0.8304(4) 0.7791(2) 0.7252(2) 0.0451(9) Uani 1 1 d . . . . .
H02H H 0.914629 0.777536 0.727369 0.054 Uiso 1 1 calc R U . . .
C02I C 0.5703(4) 0.3259(2) 0.47413(18) 0.0459(9) Uani 1 1 d . . . . .
C02J C 0.9067(3) 0.4467(2) 0.7043(2) 0.0406(8) Uani 1 1 d . . . . .
C02K C 0.7493(3) 0.5474(2) 1.19043(19) 0.0434(9) Uani 1 1 d . . . . .
H02K H 0.742969 0.530477 1.233601 0.052 Uiso 1 1 calc R U . . .
C02L C 1.0218(3) 0.3233(2) 0.49143(18) 0.0426(8) Uani 1 1 d . . . . .
C02M C 1.0772(3) 0.8428(2) 0.97208(19) 0.0446(9) Uani 1 1 d . . . . .
C02N C 0.9030(3) 0.49141(19) 0.7632(2) 0.0442(9) Uani 1 1 d . . . . .
C02O C 1.0066(3) 0.8658(2) 1.14100(18) 0.0398(8) Uani 1 1 d . . . . .
H02O H 1.088647 0.860419 1.155544 0.048 Uiso 1 1 calc R U . . .
C02P C 0.9792(3) 0.9390(2) 1.13719(19) 0.0431(9) Uani 1 1 d . . . . .
H02P H 1.042837 0.983607 1.148941 0.052 Uiso 1 1 calc R U . . .
C02Q C 0.9030(3) 0.4577(2) 0.8223(2) 0.0448(9) Uani 1 1 d . . . . .
C02R C 0.1395(3) 0.6725(2) 0.7324(2) 0.0448(9) Uani 1 1 d . . . . .
H02R H 0.055910 0.675882 0.720293 0.054 Uiso 1 1 calc R U . . .
C02S C 1.0626(3) 0.12053(19) 0.68597(19) 0.0418(9) Uani 1 1 d . . . . .
C02T C 0.4789(3) 0.2853(2) 0.50236(19) 0.0436(9) Uani 1 1 d . . . . .
C02U C 0.2097(3) 0.7152(2) 0.7900(2) 0.0433(9) Uani 1 1 d . . . . .
H02U H 0.174356 0.748122 0.817337 0.052 Uiso 1 1 calc R U . . .
C02V C 0.5102(3) 0.2544(2) 0.56216(19) 0.0438(9) Uani 1 1 d . . . . .
C02W C 1.0373(3) 0.7066(2) 0.9419(2) 0.0480(10) Uani 1 1 d . . . . .
C02X C 0.9762(4) 0.0546(2) 0.6682(2) 0.0479(10) Uani 1 1 d . . . . .
C02Y C 1.2209(4) 0.4325(2) 0.5472(2) 0.0473(9) Uani 1 1 d . . . . .
C02Z C 0.6587(4) 0.8372(2) 0.6877(2) 0.0514(10) Uani 1 1 d . . . . .
H02Z H 0.625542 0.875471 0.664154 0.062 Uiso 1 1 calc R U . . .
C030 C 1.1184(3) 0.7747(3) 0.9614(2) 0.0512(10) Uani 1 1 d . . . . .
C031 C 1.2075(4) 0.4049(2) 0.4803(2) 0.0505(10) Uani 1 1 d . . . . .
C032 C 0.8657(4) 0.0573(2) 0.6300(2) 0.0495(10) Uani 1 1 d . . . . .
C033 C 0.7804(4) 0.8342(2) 0.6905(2) 0.0516(10) Uani 1 1 d . . . . .
H033 H 0.830364 0.870060 0.668581 0.062 Uiso 1 1 calc R U . . .
C034 C 1.1061(4) 0.3493(3) 0.45240(19) 0.0526(10) Uani 1 1 d . . . . .
C035 C 0.5912(5) 0.0045(3) 0.3137(3) 0.0757(16) Uani 1 1 d . . . . .
H035 H 0.576896 -0.038075 0.279610 0.091 Uiso 1 1 calc R U . . .
C036 C 0.6739(5) 0.0705(3) 0.3081(3) 0.0744(15) Uani 1 1 d . . . . .
C037 C 0.6953(6) 0.1323(3) 0.3581(3) 0.089(2) Uani 1 1 d . . . . .
H037 H 0.751384 0.178593 0.354933 0.107 Uiso 1 1 calc R U . . .
C038 C 0.6370(7) 0.1266(4) 0.4107(4) 0.104(3) Uani 1 1 d . . . . .
H038 H 0.653371 0.169395 0.444653 0.124 Uiso 1 1 calc R U . . .
C039 C 0.5276(6) -0.0023(4) 0.3676(3) 0.098(2) Uani 1 1 d . . . . .
H039 H 0.469283 -0.047886 0.369762 0.117 Uiso 1 1 calc R U . . .
C03A C 0.5519(7) 0.0596(5) 0.4179(3) 0.105(2) Uani 1 1 d . . . . .
H03A H 0.512297 0.056902 0.456169 0.126 Uiso 1 1 calc R U . . .
C03C C 0.7401(6) 0.0770(4) 0.2505(4) 0.107(2) Uani 1 1 d . . . . .
H03B H 0.742028 0.024840 0.230331 0.160 Uiso 1 1 calc R U . . .
H03C H 0.824036 0.105627 0.266411 0.160 Uiso 1 1 calc R U . . .
H03D H 0.698323 0.104815 0.216692 0.160 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00Q P001 C013 112.09(13) . . ?
N00Q P001 C014 107.97(13) . . ?
N00Q P001 C019 108.45(13) . . ?
C013 P001 C014 106.18(14) . . ?
C013 P001 C019 111.08(14) . . ?
C014 P001 C019 111.04(13) . . ?
N00R P002 C015 113.11(13) . . ?
N00R P002 C016 108.71(14) . . ?
N00R P002 C017 106.00(14) . . ?
C016 P002 C015 109.97(14) . . ?
C017 P002 C015 108.56(14) . . ?
C017 P002 C016 110.44(14) . . ?
N00Q Al03 C01A 117.32(12) . . ?
N00Q Al03 C01B 110.54(11) . . ?
N00R Al03 N00Q 83.95(10) . . ?
N00R Al03 C01A 109.61(12) . . ?
N00R Al03 C01B 118.15(13) . . ?
C01B Al03 C01A 114.10(13) . . ?
C01H Al04 C01Q 111.67(14) . . ?
C01H Al04 C028 103.36(14) . . ?
C01Q Al04 C028 109.17(13) . . ?
C025 Al04 C01H 112.99(14) . . ?
C025 Al04 C01Q 106.43(14) . . ?
C025 Al04 C028 113.27(14) . . ?
P001 N00Q Al03 130.39(14) . . ?
C01D N00Q P001 121.02(19) . . ?
C01D N00Q Al03 107.87(18) . . ?
P002 N00R Al03 136.24(14) . . ?
N010 N00R P002 109.26(18) . . ?
N010 N00R Al03 114.08(18) . . ?
C01D N010 N00R 111.4(2) . . ?
C01C C013 P001 122.4(2) . . ?
C01C C013 C027 119.1(3) . . ?
C027 C013 P001 118.5(2) . . ?
C01I C014 P001 120.9(2) . . ?
C01I C014 C01L 120.6(3) . . ?
C01L C014 P001 118.4(2) . . ?
C01F C015 P002 121.1(2) . . ?
C01F C015 C01J 119.6(3) . . ?
C01J C015 P002 119.3(2) . . ?
C01N C016 P002 119.0(2) . . ?
C01N C016 C01O 119.6(3) . . ?
C01O C016 P002 121.4(3) . . ?
C01T C017 P002 118.6(2) . . ?
C01T C017 C02C 119.7(3) . . ?
C02C C017 P002 121.6(3) . . ?
N012 C018 C01D 179.7(4) . . ?
C01P C019 P001 118.0(2) . . ?
C02B C019 P001 122.2(3) . . ?
C02B C019 C01P 119.8(3) . . ?
C01E C01A Al03 123.1(2) . . ?
C01E C01A C01G 113.9(3) . . ?
C01G C01A Al03 122.8(2) . . ?
C01K C01B Al03 120.5(2) . . ?
C01U C01B Al03 125.0(2) . . ?
C01U C01B C01K 114.4(3) . . ?
C013 C01C H01C 120.1 . . ?
C01R C01C C013 119.9(3) . . ?
C01R C01C H01C 120.1 . . ?
N00Q C01D C018 122.3(3) . . ?
N010 C01D N00Q 122.5(3) . . ?
N010 C01D C018 115.2(3) . . ?
F005 C01E C01A 119.2(3) . . ?
F005 C01E C020 116.3(3) . . ?
C020 C01E C01A 124.4(3) . . ?
C015 C01F H01F 120.1 . . ?
C015 C01F C026 119.9(3) . . ?
C026 C01F H01F 120.1 . . ?
F007 C01G C01A 119.0(3) . . ?
F007 C01G C02G 117.4(3) . . ?
C02G C01G C01A 123.6(3) . . ?
C022 C01H Al04 119.2(2) . . ?
C022 C01H C02A 112.2(3) . . ?
C02A C01H Al04 128.5(3) . . ?
C014 C01I H01I 120.4 . . ?
C02O C01I C014 119.2(3) . . ?
C02O C01I H01I 120.4 . . ?
C015 C01J H01J 120.2 . . ?
C01Z C01J C015 119.7(3) . . ?
C01Z C01J H01J 120.2 . . ?
F009 C01K C01B 118.6(3) . . ?
F009 C01K C02W 117.5(3) . . ?
C02W C01K C01B 123.8(3) . . ?
C014 C01L H01L 120.2 . . ?
C01Y C01L C014 119.5(3) . . ?
C01Y C01L H01L 120.2 . . ?
F006 C01M C01V 114.7(3) . . ?
F006 C01M C028 121.0(3) . . ?
C028 C01M C01V 124.3(3) . . ?
C016 C01N H01N 120.0 . . ?
C02U C01N C016 120.0(3) . . ?
C02U C01N H01N 120.0 . . ?
C016 C01O H01O 120.2 . . ?
C02E C01O C016 119.5(3) . . ?
C02E C01O H01O 120.2 . . ?
C019 C01P H01P 120.0 . . ?
C023 C01P C019 120.0(3) . . ?
C023 C01P H01P 120.0 . . ?
C01W C01Q Al04 127.5(2) . . ?
C01X C01Q Al04 119.1(2) . . ?
C01X C01Q C01W 113.2(3) . . ?
C01C C01R H01R 119.7 . . ?
C02F C01R C01C 120.6(3) . . ?
C02F C01R H01R 119.7 . . ?
C01Z C01S H01S 119.8 . . ?
C026 C01S H01S 119.8 . . ?
C026 C01S C01Z 120.4(3) . . ?
C017 C01T H01T 120.0 . . ?
C02H C01T C017 119.9(3) . . ?
C02H C01T H01T 120.0 . . ?
F00A C01U C01B 119.6(3) . . ?
F00A C01U C02M 116.8(3) . . ?
C02M C01U C01B 123.6(3) . . ?
F00I C01V C01M 121.2(3) . . ?
F00I C01V C02Q 119.6(3) . . ?
C02Q C01V C01M 119.2(3) . . ?
F00G C01W C01Q 120.2(3) . . ?
F00G C01W C032 115.6(3) . . ?
C032 C01W C01Q 124.2(3) . . ?
F008 C01X C01Q 119.0(3) . . ?
F008 C01X C02S 116.0(3) . . ?
C01Q C01X C02S 125.0(3) . . ?
C01L C01Y H01Y 120.1 . . ?
C02P C01Y C01L 119.8(3) . . ?
C02P C01Y H01Y 120.1 . . ?
C01J C01Z H01Z 119.8 . . ?
C01S C01Z C01J 120.4(3) . . ?
C01S C01Z H01Z 119.8 . . ?
F00B C020 C01E 121.7(3) . . ?
F00B C020 C021 119.7(3) . . ?
C021 C020 C01E 118.6(3) . . ?
F00D C021 C020 120.7(3) . . ?
F00D C021 C02G 119.3(3) . . ?
C02G C021 C020 120.0(3) . . ?
F00C C022 C01H 117.5(3) . . ?
C02V C022 F00C 116.1(3) . . ?
C02V C022 C01H 126.4(3) . . ?
C01P C023 H023 120.1 . . ?
C02D C023 C01P 119.8(4) . . ?
C02D C023 H023 120.1 . . ?
F00H C024 C025 118.7(3) . . ?
C02Y C024 F00H 115.4(3) . . ?
C02Y C024 C025 125.8(4) . . ?
C024 C025 Al04 126.4(3) . . ?
C02L C025 Al04 121.2(3) . . ?
C02L C025 C024 112.3(3) . . ?
C01F C026 H026 120.0 . . ?
C01S C026 C01F 120.0(3) . . ?
C01S C026 H026 120.0 . . ?
C013 C027 H027 120.0 . . ?
C029 C027 C013 120.1(3) . . ?
C029 C027 H027 120.0 . . ?
C01M C028 Al04 124.8(2) . . ?
C02J C028 Al04 121.5(3) . . ?
C02J C028 C01M 113.6(3) . . ?
C027 C029 H029 119.7 . . ?
C02F C029 C027 120.6(3) . . ?
C02F C029 H029 119.7 . . ?
F00L C02A C01H 119.4(3) . . ?
F00L C02A C02I 116.5(3) . . ?
C02I C02A C01H 124.1(3) . . ?
C019 C02B H02B 120.4 . . ?
C019 C02B C02K 119.3(3) . . ?
C02K C02B H02B 120.4 . . ?
C017 C02C H02C 120.4 . . ?
C02Z C02C C017 119.2(3) . . ?
C02Z C02C H02C 120.4 . . ?
C023 C02D H02D 119.7 . . ?
C02K C02D C023 120.6(3) . . ?
C02K C02D H02D 119.7 . . ?
C01O C02E H02E 119.7 . . ?
C02R C02E C01O 120.5(3) . . ?
C02R C02E H02E 119.7 . . ?
C01R C02F H02F 120.1 . . ?
C029 C02F C01R 119.8(3) . . ?
C029 C02F H02F 120.1 . . ?
F00F C02G C01G 120.6(3) . . ?
F00F C02G C021 120.0(3) . . ?
C021 C02G C01G 119.5(3) . . ?
C01T C02H H02H 120.0 . . ?
C01T C02H C033 120.0(4) . . ?
C033 C02H H02H 120.0 . . ?
F00X C02I C02A 121.0(3) . . ?
F00X C02I C02T 118.8(3) . . ?
C02T C02I C02A 120.2(3) . . ?
F00E C02J C028 118.2(3) . . ?
F00E C02J C02N 117.8(3) . . ?
C028 C02J C02N 124.0(3) . . ?
C02B C02K H02K 119.7 . . ?
C02D C02K C02B 120.5(3) . . ?
C02D C02K H02K 119.7 . . ?
F00N C02L C025 118.3(3) . . ?
F00N C02L C034 116.8(3) . . ?
C034 C02L C025 124.9(4) . . ?
F00K C02M C01U 121.3(4) . . ?
F00K C02M C030 119.8(3) . . ?
C01U C02M C030 118.9(3) . . ?
F00M C02N C02J 120.8(4) . . ?
F00M C02N C02Q 119.6(4) . . ?
C02Q C02N C02J 119.5(3) . . ?
C01I C02O H02O 119.9 . . ?
C02P C02O C01I 120.2(3) . . ?
C02P C02O H02O 119.9 . . ?
C01Y C02P H02P 119.7 . . ?
C02O C02P C01Y 120.7(3) . . ?
C02O C02P H02P 119.7 . . ?
F00O C02Q C01V 119.5(4) . . ?
F00O C02Q C02N 121.1(3) . . ?
C01V C02Q C02N 119.3(3) . . ?
C02E C02R H02R 120.0 . . ?
C02E C02R C02U 120.1(3) . . ?
C02U C02R H02R 120.0 . . ?
F00J C02S C01X 122.0(3) . . ?
F00J C02S C02X 119.1(3) . . ?
C02X C02S C01X 118.8(3) . . ?
F00T C02T C02I 120.8(3) . . ?
F00T C02T C02V 120.5(3) . . ?
C02I C02T C02V 118.7(3) . . ?
C01N C02U H02U 119.9 . . ?
C02R C02U C01N 120.3(4) . . ?
C02R C02U H02U 119.9 . . ?
F00W C02V C022 122.2(3) . . ?
F00W C02V C02T 119.3(3) . . ?
C022 C02V C02T 118.5(3) . . ?
F00V C02W C01K 121.4(4) . . ?
F00V C02W C030 119.5(3) . . ?
C030 C02W C01K 119.1(3) . . ?
F00P C02X C02S 120.0(3) . . ?
F00P C02X C032 120.0(3) . . ?
C02S C02X C032 120.0(3) . . ?
F00S C02Y C024 122.5(4) . . ?
F00S C02Y C031 118.6(4) . . ?
C024 C02Y C031 118.8(4) . . ?
C02C C02Z H02Z 119.6 . . ?
C02C C02Z C033 120.9(3) . . ?
C033 C02Z H02Z 119.6 . . ?
F00Y C030 C02M 119.8(4) . . ?
F00Y C030 C02W 120.1(4) . . ?
C02W C030 C02M 120.1(3) . . ?
F00Z C031 C02Y 120.7(4) . . ?
F00Z C031 C034 120.7(4) . . ?
C02Y C031 C034 118.6(4) . . ?
F00U C032 C01W 120.9(3) . . ?
F00U C032 C02X 120.5(3) . . ?
C02X C032 C01W 118.7(3) . . ?
C02H C033 H033 119.9 . . ?
C02Z C033 C02H 120.2(3) . . ?
C02Z C033 H033 119.9 . . ?
F011 C034 C02L 121.2(4) . . ?
F011 C034 C031 119.2(4) . . ?
C02L C034 C031 119.5(4) . . ?
C036 C035 H035 118.8 . . ?
C036 C035 C039 122.4(6) . . ?
C039 C035 H035 118.8 . . ?
C035 C036 C037 118.7(6) . . ?
C035 C036 C03C 121.8(6) . . ?
C037 C036 C03C 119.4(6) . . ?
C036 C037 H037 120.1 . . ?
C038 C037 C036 119.9(7) . . ?
C038 C037 H037 120.1 . . ?
C037 C038 H038 118.6 . . ?
C037 C038 C03A 122.7(6) . . ?
C03A C038 H038 118.6 . . ?
C035 C039 H039 120.9 . . ?
C03A C039 C035 118.1(7) . . ?
C03A C039 H039 120.9 . . ?
C038 C03A H03A 120.9 . . ?
C039 C03A C038 118.1(7) . . ?
C039 C03A H03A 120.9 . . ?
C036 C03C H03B 109.5 . . ?
C036 C03C H03C 109.5 . . ?
C036 C03C H03D 109.5 . . ?
H03B C03C H03C 109.5 . . ?
H03B C03C H03D 109.5 . . ?
H03C C03C H03D 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 N00Q 1.647(2) . ?
P001 C013 1.780(3) . ?
P001 C014 1.787(3) . ?
P001 C019 1.796(3) . ?
P002 N00R 1.647(2) . ?
P002 C015 1.794(3) . ?
P002 C016 1.793(3) . ?
P002 C017 1.779(3) . ?
Al03 N00Q 1.932(2) . ?
Al03 N00R 1.896(3) . ?
Al03 C01A 1.985(3) . ?
Al03 C01B 1.984(3) . ?
Al04 C01H 2.011(3) . ?
Al04 C01Q 2.013(3) . ?
Al04 C025 2.009(4) . ?
Al04 C028 2.021(4) . ?
F005 C01E 1.360(4) . ?
F006 C01M 1.348(4) . ?
F007 C01G 1.343(4) . ?
F008 C01X 1.364(4) . ?
F009 C01K 1.360(4) . ?
F00A C01U 1.356(4) . ?
F00B C020 1.344(4) . ?
F00C C022 1.368(4) . ?
F00D C021 1.347(3) . ?
F00E C02J 1.354(4) . ?
F00F C02G 1.354(4) . ?
F00G C01W 1.355(4) . ?
F00H C024 1.370(4) . ?
F00I C01V 1.360(4) . ?
F00J C02S 1.354(4) . ?
F00K C02M 1.349(4) . ?
F00L C02A 1.354(4) . ?
F00M C02N 1.351(4) . ?
F00N C02L 1.365(4) . ?
F00O C02Q 1.342(4) . ?
F00P C02X 1.353(4) . ?
N00Q C01D 1.398(4) . ?
N00R N010 1.411(3) . ?
F00S C02Y 1.345(4) . ?
F00T C02T 1.336(4) . ?
F00U C032 1.345(4) . ?
F00V C02W 1.353(4) . ?
F00W C02V 1.350(4) . ?
F00X C02I 1.350(4) . ?
F00Y C030 1.342(4) . ?
F00Z C031 1.339(4) . ?
N010 C01D 1.290(4) . ?
F011 C034 1.349(4) . ?
N012 C018 1.146(4) . ?
C013 C01C 1.396(4) . ?
C013 C027 1.406(4) . ?
C014 C01I 1.391(4) . ?
C014 C01L 1.395(4) . ?
C015 C01F 1.393(4) . ?
C015 C01J 1.394(4) . ?
C016 C01N 1.389(5) . ?
C016 C01O 1.397(4) . ?
C017 C01T 1.400(4) . ?
C017 C02C 1.400(4) . ?
C018 C01D 1.443(4) . ?
C019 C01P 1.396(5) . ?
C019 C02B 1.385(4) . ?
C01A C01E 1.382(4) . ?
C01A C01G 1.389(4) . ?
C01B C01K 1.383(4) . ?
C01B C01U 1.383(4) . ?
C01C H01C 0.9500 . ?
C01C C01R 1.392(4) . ?
C01E C020 1.376(4) . ?
C01F H01F 0.9500 . ?
C01F C026 1.395(4) . ?
C01G C02G 1.379(4) . ?
C01H C022 1.379(5) . ?
C01H C02A 1.396(4) . ?
C01I H01I 0.9500 . ?
C01I C02O 1.389(5) . ?
C01J H01J 0.9500 . ?
C01J C01Z 1.385(5) . ?
C01K C02W 1.373(5) . ?
C01L H01L 0.9500 . ?
C01L C01Y 1.387(4) . ?
C01M C01V 1.386(5) . ?
C01M C028 1.385(5) . ?
C01N H01N 0.9500 . ?
C01N C02U 1.386(5) . ?
C01O H01O 0.9500 . ?
C01O C02E 1.387(5) . ?
C01P H01P 0.9500 . ?
C01P C023 1.388(4) . ?
C01Q C01W 1.387(5) . ?
C01Q C01X 1.368(5) . ?
C01R H01R 0.9500 . ?
C01R C02F 1.385(5) . ?
C01S H01S 0.9500 . ?
C01S C01Z 1.382(5) . ?
C01S C026 1.370(5) . ?
C01T H01T 0.9500 . ?
C01T C02H 1.371(5) . ?
C01U C02M 1.374(5) . ?
C01V C02Q 1.364(5) . ?
C01W C032 1.380(5) . ?
C01X C02S 1.379(5) . ?
C01Y H01Y 0.9500 . ?
C01Y C02P 1.384(5) . ?
C01Z H01Z 0.9500 . ?
C020 C021 1.373(5) . ?
C021 C02G 1.362(5) . ?
C022 C02V 1.368(5) . ?
C023 H023 0.9500 . ?
C023 C02D 1.374(5) . ?
C024 C025 1.381(5) . ?
C024 C02Y 1.360(5) . ?
C025 C02L 1.378(5) . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C027 C029 1.386(5) . ?
C028 C02J 1.383(4) . ?
C029 H029 0.9500 . ?
C029 C02F 1.378(5) . ?
C02A C02I 1.376(5) . ?
C02B H02B 0.9500 . ?
C02B C02K 1.397(4) . ?
C02C H02C 0.9500 . ?
C02C C02Z 1.372(5) . ?
C02D H02D 0.9500 . ?
C02D C02K 1.369(5) . ?
C02E H02E 0.9500 . ?
C02E C02R 1.375(5) . ?
C02F H02F 0.9500 . ?
C02H H02H 0.9500 . ?
C02H C033 1.386(5) . ?
C02I C02T 1.369(5) . ?
C02J C02N 1.384(5) . ?
C02K H02K 0.9500 . ?
C02L C034 1.365(6) . ?
C02M C030 1.375(6) . ?
C02N C02Q 1.371(6) . ?
C02O H02O 0.9500 . ?
C02O C02P 1.380(5) . ?
C02P H02P 0.9500 . ?
C02R H02R 0.9500 . ?
C02R C02U 1.380(5) . ?
C02S C02X 1.357(5) . ?
C02T C02V 1.382(5) . ?
C02U H02U 0.9500 . ?
C02W C030 1.358(6) . ?
C02X C032 1.370(5) . ?
C02Y C031 1.374(6) . ?
C02Z H02Z 0.9500 . ?
C02Z C033 1.375(6) . ?
C031 C034 1.375(6) . ?
C033 H033 0.9500 . ?
C035 H035 0.9500 . ?
C035 C036 1.376(7) . ?
C035 C039 1.392(8) . ?
C036 C037 1.385(7) . ?
C036 C03C 1.475(8) . ?
C037 H037 0.9500 . ?
C037 C038 1.333(10) . ?
C038 H038 0.9500 . ?
C038 C03A 1.411(10) . ?
C039 H039 0.9500 . ?
C039 C03A 1.388(9) . ?
C03A H03A 0.9500 . ?
C03C H03B 0.9800 . ?
C03C H03C 0.9800 . ?
C03C H03D 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P001 N00Q C01D N010 -169.6(2) . . . . ?
P001 N00Q C01D C018 11.3(4) . . . . ?
P001 C013 C01C C01R 179.9(2) . . . . ?
P001 C013 C027 C029 -179.6(2) . . . . ?
P001 C014 C01I C02O -176.2(3) . . . . ?
P001 C014 C01L C01Y 176.6(3) . . . . ?
P001 C019 C01P C023 -178.3(3) . . . . ?
P001 C019 C02B C02K 177.9(3) . . . . ?
P002 N00R N010 C01D -177.8(2) . . . . ?
P002 C015 C01F C026 177.7(2) . . . . ?
P002 C015 C01J C01Z -176.7(3) . . . . ?
P002 C016 C01N C02U 178.5(3) . . . . ?
P002 C016 C01O C02E -177.8(3) . . . . ?
P002 C017 C01T C02H 177.8(3) . . . . ?
P002 C017 C02C C02Z -177.7(3) . . . . ?
Al03 N00Q C01D N010 1.6(3) . . . . ?
Al03 N00Q C01D C018 -177.5(2) . . . . ?
Al03 N00R N010 C01D -4.0(3) . . . . ?
Al03 C01A C01E F005 -4.6(4) . . . . ?
Al03 C01A C01E C020 175.6(3) . . . . ?
Al03 C01A C01G F007 5.9(4) . . . . ?
Al03 C01A C01G C02G -175.2(3) . . . . ?
Al03 C01B C01K F009 4.1(4) . . . . ?
Al03 C01B C01K C02W -175.3(3) . . . . ?
Al03 C01B C01U F00A -3.4(4) . . . . ?
Al03 C01B C01U C02M 174.7(3) . . . . ?
Al04 C01H C022 F00C 4.0(4) . . . . ?
Al04 C01H C022 C02V -177.1(3) . . . . ?
Al04 C01H C02A F00L -3.4(5) . . . . ?
Al04 C01H C02A C02I 176.3(3) . . . . ?
Al04 C01Q C01W F00G 6.6(5) . . . . ?
Al04 C01Q C01W C032 -172.0(3) . . . . ?
Al04 C01Q C01X F008 -3.5(5) . . . . ?
Al04 C01Q C01X C02S 174.1(3) . . . . ?
Al04 C025 C02L F00N 0.9(5) . . . . ?
Al04 C025 C02L C034 -178.6(3) . . . . ?
Al04 C028 C02J F00E -4.1(4) . . . . ?
Al04 C028 C02J C02N 174.5(3) . . . . ?
F005 C01E C020 F00B -0.8(5) . . . . ?
F005 C01E C020 C021 179.3(3) . . . . ?
F006 C01M C01V F00I 2.7(5) . . . . ?
F006 C01M C01V C02Q -177.8(3) . . . . ?
F006 C01M C028 Al04 3.8(5) . . . . ?
F006 C01M C028 C02J 178.4(3) . . . . ?
F007 C01G C02G F00F -1.0(5) . . . . ?
F007 C01G C02G C021 178.9(3) . . . . ?
F008 C01X C02S F00J -3.2(6) . . . . ?
F008 C01X C02S C02X 177.4(4) . . . . ?
F009 C01K C02W F00V 1.2(5) . . . . ?
F009 C01K C02W C030 179.8(3) . . . . ?
F00A C01U C02M F00K -0.6(5) . . . . ?
F00A C01U C02M C030 179.7(3) . . . . ?
F00B C020 C021 F00D 0.2(5) . . . . ?
F00B C020 C021 C02G -179.6(3) . . . . ?
F00C C022 C02V F00W -1.5(5) . . . . ?
F00C C022 C02V C02T 179.4(3) . . . . ?
F00D C021 C02G F00F 0.4(5) . . . . ?
F00D C021 C02G C01G -179.6(3) . . . . ?
F00E C02J C02N F00M 0.5(5) . . . . ?
F00E C02J C02N C02Q 179.0(3) . . . . ?
F00G C01W C032 F00U -0.7(6) . . . . ?
F00G C01W C032 C02X 178.4(4) . . . . ?
F00H C024 C025 Al04 -1.1(5) . . . . ?
F00H C024 C025 C02L -178.2(3) . . . . ?
F00H C024 C02Y F00S 0.3(5) . . . . ?
F00H C024 C02Y C031 179.7(3) . . . . ?
F00I C01V C02Q F00O -1.3(5) . . . . ?
F00I C01V C02Q C02N 178.5(3) . . . . ?
F00J C02S C02X F00P 0.7(6) . . . . ?
F00J C02S C02X C032 -178.5(4) . . . . ?
F00K C02M C030 F00Y -1.0(6) . . . . ?
F00K C02M C030 C02W 178.3(4) . . . . ?
F00L C02A C02I F00X 2.1(6) . . . . ?
F00L C02A C02I C02T -179.6(4) . . . . ?
F00M C02N C02Q F00O -1.4(5) . . . . ?
F00M C02N C02Q C01V 178.8(3) . . . . ?
F00N C02L C034 F011 0.5(6) . . . . ?
F00N C02L C034 C031 -178.2(3) . . . . ?
F00P C02X C032 F00U 0.5(7) . . . . ?
F00P C02X C032 C01W -178.6(4) . . . . ?
N00Q P001 C013 C01C 6.9(3) . . . . ?
N00Q P001 C013 C027 -171.5(2) . . . . ?
N00Q P001 C014 C01I -109.0(3) . . . . ?
N00Q P001 C014 C01L 74.8(3) . . . . ?
N00Q P001 C019 C01P 30.0(3) . . . . ?
N00Q P001 C019 C02B -149.1(3) . . . . ?
N00Q Al03 N00R P002 175.5(2) . . . . ?
N00Q Al03 N00R N010 3.98(18) . . . . ?
N00R P002 C015 C01F 23.5(3) . . . . ?
N00R P002 C015 C01J -157.5(2) . . . . ?
N00R P002 C016 C01N 25.7(3) . . . . ?
N00R P002 C016 C01O -155.8(2) . . . . ?
N00R P002 C017 C01T 72.9(3) . . . . ?
N00R P002 C017 C02C -108.9(3) . . . . ?
N00R N010 C01D N00Q 1.5(4) . . . . ?
N00R N010 C01D C018 -179.3(2) . . . . ?
F00S C02Y C031 F00Z -0.6(6) . . . . ?
F00S C02Y C031 C034 177.9(3) . . . . ?
F00T C02T C02V F00W -0.3(6) . . . . ?
F00T C02T C02V C022 178.8(3) . . . . ?
F00V C02W C030 F00Y -0.5(6) . . . . ?
F00V C02W C030 C02M -179.8(4) . . . . ?
F00X C02I C02T F00T -1.0(6) . . . . ?
F00X C02I C02T C02V 179.4(4) . . . . ?
F00Z C031 C034 F011 -0.1(6) . . . . ?
F00Z C031 C034 C02L 178.7(3) . . . . ?
C013 P001 N00Q Al03 120.81(18) . . . . ?
C013 P001 N00Q C01D -70.2(2) . . . . ?
C013 P001 C014 C01I 130.6(3) . . . . ?
C013 P001 C014 C01L -45.6(3) . . . . ?
C013 P001 C019 C01P 153.6(2) . . . . ?
C013 P001 C019 C02B -25.5(3) . . . . ?
C013 C01C C01R C02F 0.2(5) . . . . ?
C013 C027 C029 C02F -0.7(5) . . . . ?
C014 P001 N00Q Al03 4.2(2) . . . . ?
C014 P001 N00Q C01D 173.2(2) . . . . ?
C014 P001 C013 C01C 124.6(2) . . . . ?
C014 P001 C013 C027 -53.9(3) . . . . ?
C014 P001 C019 C01P -88.5(3) . . . . ?
C014 P001 C019 C02B 92.4(3) . . . . ?
C014 C01I C02O C02P -0.3(5) . . . . ?
C014 C01L C01Y C02P -0.3(5) . . . . ?
C015 P002 N00R Al03 125.3(2) . . . . ?
C015 P002 N00R N010 -63.0(2) . . . . ?
C015 P002 C016 C01N 150.0(2) . . . . ?
C015 P002 C016 C01O -31.5(3) . . . . ?
C015 P002 C017 C01T -48.9(3) . . . . ?
C015 P002 C017 C02C 129.4(3) . . . . ?
C015 C01F C026 C01S -0.7(5) . . . . ?
C015 C01J C01Z C01S -1.4(5) . . . . ?
C016 P002 N00R Al03 -112.3(2) . . . . ?
C016 P002 N00R N010 59.5(2) . . . . ?
C016 P002 C015 C01F -98.2(3) . . . . ?
C016 P002 C015 C01J 80.7(3) . . . . ?
C016 P002 C017 C01T -169.5(3) . . . . ?
C016 P002 C017 C02C 8.7(3) . . . . ?
C016 C01N C02U C02R -0.2(5) . . . . ?
C016 C01O C02E C02R -1.1(5) . . . . ?
C017 P002 N00R Al03 6.4(2) . . . . ?
C017 P002 N00R N010 178.21(18) . . . . ?
C017 P002 C015 C01F 140.8(3) . . . . ?
C017 P002 C015 C01J -40.2(3) . . . . ?
C017 P002 C016 C01N -90.2(3) . . . . ?
C017 P002 C016 C01O 88.3(3) . . . . ?
C017 C01T C02H C033 0.0(6) . . . . ?
C017 C02C C02Z C033 0.1(6) . . . . ?
C019 P001 N00Q Al03 -116.19(18) . . . . ?
C019 P001 N00Q C01D 52.8(3) . . . . ?
C019 P001 C013 C01C -114.6(2) . . . . ?
C019 P001 C013 C027 67.0(3) . . . . ?
C019 P001 C014 C01I 9.7(3) . . . . ?
C019 P001 C014 C01L -166.5(2) . . . . ?
C019 C01P C023 C02D 0.4(5) . . . . ?
C019 C02B C02K C02D 0.4(5) . . . . ?
C01A Al03 N00R P002 58.6(2) . . . . ?
C01A Al03 N00R N010 -112.91(19) . . . . ?
C01A C01E C020 F00B 178.9(3) . . . . ?
C01A C01E C020 C021 -0.9(5) . . . . ?
C01A C01G C02G F00F -179.9(3) . . . . ?
C01A C01G C02G C021 0.1(5) . . . . ?
C01B Al03 N00R P002 -74.4(2) . . . . ?
C01B Al03 N00R N010 114.1(2) . . . . ?
C01B C01K C02W F00V -179.4(3) . . . . ?
C01B C01K C02W C030 -0.8(6) . . . . ?
C01B C01U C02M F00K -178.6(3) . . . . ?
C01B C01U C02M C030 1.6(5) . . . . ?
C01C C013 C027 C029 1.9(4) . . . . ?
C01C C01R C02F C029 1.1(5) . . . . ?
C01E C01A C01G F007 -179.5(3) . . . . ?
C01E C01A C01G C02G -0.6(5) . . . . ?
C01E C020 C021 F00D -180.0(3) . . . . ?
C01E C020 C021 C02G 0.2(5) . . . . ?
C01F C015 C01J C01Z 2.3(5) . . . . ?
C01G C01A C01E F005 -179.2(3) . . . . ?
C01G C01A C01E C020 1.1(5) . . . . ?
C01H C022 C02V F00W 179.6(4) . . . . ?
C01H C022 C02V C02T 0.5(6) . . . . ?
C01H C02A C02I F00X -177.7(4) . . . . ?
C01H C02A C02I C02T 0.7(6) . . . . ?
C01I C014 C01L C01Y 0.3(5) . . . . ?
C01I C02O C02P C01Y 0.3(6) . . . . ?
C01J C015 C01F C026 -1.3(5) . . . . ?
C01K C01B C01U F00A -178.9(3) . . . . ?
C01K C01B C01U C02M -0.8(5) . . . . ?
C01K C02W C030 F00Y -179.1(4) . . . . ?
C01K C02W C030 C02M 1.5(6) . . . . ?
C01L C014 C01I C02O -0.1(5) . . . . ?
C01L C01Y C02P C02O 0.0(6) . . . . ?
C01M C01V C02Q F00O 179.3(3) . . . . ?
C01M C01V C02Q C02N -0.9(5) . . . . ?
C01M C028 C02J F00E -178.9(3) . . . . ?
C01M C028 C02J C02N -0.3(5) . . . . ?
C01N C016 C01O C02E 0.6(5) . . . . ?
C01O C016 C01N C02U 0.0(5) . . . . ?
C01O C02E C02R C02U 1.0(5) . . . . ?
C01P C019 C02B C02K -1.2(5) . . . . ?
C01P C023 C02D C02K -1.3(5) . . . . ?
C01Q C01W C032 F00U 177.9(4) . . . . ?
C01Q C01W C032 C02X -3.0(7) . . . . ?
C01Q C01X C02S F00J 179.2(4) . . . . ?
C01Q C01X C02S C02X -0.3(6) . . . . ?
C01T C017 C02C C02Z 0.5(5) . . . . ?
C01T C02H C033 C02Z 0.5(6) . . . . ?
C01U C01B C01K F009 179.8(3) . . . . ?
C01U C01B C01K C02W 0.4(5) . . . . ?
C01U C02M C030 F00Y 178.7(3) . . . . ?
C01U C02M C030 C02W -1.9(6) . . . . ?
C01V C01M C028 Al04 -175.0(3) . . . . ?
C01V C01M C028 C02J -0.4(5) . . . . ?
C01W C01Q C01X F008 -179.4(3) . . . . ?
C01W C01Q C01X C02S -1.8(6) . . . . ?
C01X C01Q C01W F00G -178.0(3) . . . . ?
C01X C01Q C01W C032 3.5(6) . . . . ?
C01X C02S C02X F00P -179.9(4) . . . . ?
C01X C02S C02X C032 1.0(7) . . . . ?
C01Z C01S C026 C01F 1.7(5) . . . . ?
C020 C021 C02G F00F -179.8(3) . . . . ?
C020 C021 C02G C01G 0.2(5) . . . . ?
C022 C01H C02A F00L 178.7(3) . . . . ?
C022 C01H C02A C02I -1.6(5) . . . . ?
C023 C02D C02K C02B 0.9(5) . . . . ?
C024 C025 C02L F00N 178.2(3) . . . . ?
C024 C025 C02L C034 -1.3(5) . . . . ?
C024 C02Y C031 F00Z -180.0(3) . . . . ?
C024 C02Y C031 C034 -1.5(6) . . . . ?
C025 C024 C02Y F00S -177.8(3) . . . . ?
C025 C024 C02Y C031 1.5(6) . . . . ?
C025 C02L C034 F011 -179.9(4) . . . . ?
C025 C02L C034 C031 1.3(6) . . . . ?
C026 C01S C01Z C01J -0.6(5) . . . . ?
C027 C013 C01C C01R -1.7(4) . . . . ?
C027 C029 C02F C01R -0.8(5) . . . . ?
C028 C01M C01V F00I -178.4(3) . . . . ?
C028 C01M C01V C02Q 1.0(5) . . . . ?
C028 C02J C02N F00M -178.2(3) . . . . ?
C028 C02J C02N C02Q 0.4(5) . . . . ?
C02A C01H C022 F00C -177.8(3) . . . . ?
C02A C01H C022 C02V 1.0(5) . . . . ?
C02A C02I C02T F00T -179.3(4) . . . . ?
C02A C02I C02T C02V 1.0(6) . . . . ?
C02B C019 C01P C023 0.8(5) . . . . ?
C02C C017 C01T C02H -0.5(5) . . . . ?
C02C C02Z C033 C02H -0.6(6) . . . . ?
C02E C02R C02U C01N -0.3(6) . . . . ?
C02I C02T C02V F00W 179.3(4) . . . . ?
C02I C02T C02V C022 -1.6(6) . . . . ?
C02J C02N C02Q F00O -179.9(3) . . . . ?
C02J C02N C02Q C01V 0.3(5) . . . . ?
C02S C02X C032 F00U 179.7(4) . . . . ?
C02S C02X C032 C01W 0.6(7) . . . . ?
C02Y C024 C025 Al04 177.0(3) . . . . ?
C02Y C024 C025 C02L -0.1(5) . . . . ?
C02Y C031 C034 F011 -178.6(4) . . . . ?
C02Y C031 C034 C02L 0.2(6) . . . . ?
C035 C036 C037 C038 0.7(7) . . . . ?
C035 C039 C03A C038 1.8(8) . . . . ?
C036 C035 C039 C03A -1.7(8) . . . . ?
C036 C037 C038 C03A -0.5(9) . . . . ?
C037 C038 C03A C039 -0.7(9) . . . . ?
C039 C035 C036 C037 0.5(7) . . . . ?
C039 C035 C036 C03C -179.7(5) . . . . ?
C03C C036 C037 C038 -179.2(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 212.3 54.2 None
2 -0.044 0.123 0.178 15.3 0.0 ?
3 0.044 0.877 0.822 15.3 0.0 ?
4 0.343 0.343 0.662 13.5 0.3 ?
5 0.657 0.657 0.338 13.5 0.3 ?
