# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_222
_database_code_depnum_ccdc_archive 'CCDC 2379880'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2024-08-26 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;
_audit_creation_date             2024-05-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H15 B F15 N2 P'
_chemical_formula_sum            'C37 H15 B F15 N2 P'
_chemical_formula_weight         814.29
_chemical_melting_point          ?
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'
B B 0.0090 0.0039 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6295(3)
_cell_length_b                   11.5884(3)
_cell_length_c                   24.2727(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.2250(10)
_cell_angle_gamma                90
_cell_volume                     3237.52(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9101
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      68.585
_cell_measurement_theta_min      4.014
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.862
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0882 before and 0.0594 after correction.
The Ratio of minimum to maximum transmission is 0.9148.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37185
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.745
_diffrn_reflns_theta_min         4.014
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_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_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5323
_reflns_number_total             5926
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         5926
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.059
_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)+(0.0411P)²+1.1822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0848
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00T(H00T), C00V(H00V), C00W(H00W), C013(H013), C015(H015), C016(H016),
 C017(H017), C019(H019), C01B(H01B), C01C(H01C), C01E(H01E), C01F(H01F),
 C01H(H01H), C01I(H01I), C01J(H01J)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.76946(3) 0.74735(3) 0.51283(2) 0.01883(10) Uani 1 1 d . . . . .
F002 F 0.50890(8) 0.63604(8) 0.37211(3) 0.0283(2) Uani 1 1 d . . . . .
F003 F 0.65738(8) 0.68663(9) 0.20191(4) 0.0324(2) Uani 1 1 d . . . . .
F004 F 0.87041(8) 0.44391(8) 0.39057(4) 0.0336(2) Uani 1 1 d . . . . .
F005 F 0.31885(8) 0.75628(8) 0.33034(4) 0.0313(2) Uani 1 1 d . . . . .
F006 F 0.68431(8) 0.43482(8) 0.22275(4) 0.0324(2) Uani 1 1 d . . . . .
F007 F 0.94320(8) 0.69641(9) 0.32604(4) 0.0336(2) Uani 1 1 d . . . . .
F008 F 0.48153(8) 0.43789(8) 0.29920(4) 0.0343(2) Uani 1 1 d . . . . .
F009 F 0.84147(10) 0.39762(8) 0.15426(4) 0.0375(2) Uani 1 1 d . . . . .
F00A F 0.29495(9) 0.83756(9) 0.22475(4) 0.0384(2) Uani 1 1 d . . . . .
F00B F 1.05567(9) 0.49628(9) 0.17516(4) 0.0387(2) Uani 1 1 d . . . . .
F00C F 0.44963(10) 0.23748(8) 0.34618(5) 0.0410(3) Uani 1 1 d . . . . .
F00D F 0.46850(9) 0.80027(9) 0.16156(4) 0.0382(2) Uani 1 1 d . . . . .
F00E F 1.10396(8) 0.64600(10) 0.26214(4) 0.0407(3) Uani 1 1 d . . . . .
F00F F 0.62725(12) 0.12880(8) 0.41068(4) 0.0498(3) Uani 1 1 d . . . . .
F00G F 0.83772(11) 0.23642(9) 0.43364(5) 0.0500(3) Uani 1 1 d . . . . .
N00H N 0.78875(10) 0.70192(10) 0.41433(5) 0.0202(3) Uani 1 1 d . . . . .
N00I N 0.83543(11) 0.76293(11) 0.45822(5) 0.0235(3) Uani 1 1 d . . . . .
C00J C 0.59227(13) 0.65236(12) 0.28932(6) 0.0204(3) Uani 1 1 d . . . . .
C00K C 0.50143(13) 0.67526(13) 0.31930(6) 0.0216(3) Uani 1 1 d . . . . .
C00L C 0.79652(13) 0.60940(13) 0.54637(6) 0.0214(3) Uani 1 1 d . . . . .
C00M C 0.80731(13) 0.56397(13) 0.27900(6) 0.0215(3) Uani 1 1 d . . . . .
C00N C 0.40247(13) 0.73564(13) 0.29882(6) 0.0237(3) Uani 1 1 d . . . . .
C00O C 0.82886(13) 0.86081(12) 0.55863(6) 0.0213(3) Uani 1 1 d . . . . .
C00P C 0.91518(14) 0.61692(13) 0.28560(6) 0.0244(3) Uani 1 1 d . . . . .
C00Q C 0.75709(13) 0.65512(13) 0.37345(6) 0.0213(3) Uani 1 1 d . . . . .
C00R C 0.57595(13) 0.69785(13) 0.23590(6) 0.0230(3) Uani 1 1 d . . . . .
C00S C 0.67768(13) 0.45363(13) 0.34342(6) 0.0220(3) Uani 1 1 d . . . . .
C00T C 0.77061(14) 0.89618(14) 0.60200(7) 0.0267(3) Uani 1 1 d . . . . .
H00T H 0.697417 0.863363 0.606028 0.032 Uiso 1 1 calc R U . . .
C00U C 0.39006(13) 0.77727(13) 0.24504(7) 0.0251(3) Uani 1 1 d . . . . .
C00V C 0.75500(14) 0.58578(14) 0.59638(6) 0.0255(3) Uani 1 1 d . . . . .
H00V H 0.711984 0.642642 0.612896 0.031 Uiso 1 1 calc R U . . .
C00W C 0.85972(13) 0.52613(14) 0.52226(7) 0.0260(3) Uani 1 1 d . . . . .
H00W H 0.888082 0.541827 0.488225 0.031 Uiso 1 1 calc R U . . .
C00X C 0.76417(14) 0.39510(14) 0.37789(6) 0.0263(3) Uani 1 1 d . . . . .
C00Y C 0.57298(14) 0.39425(13) 0.33304(6) 0.0256(3) Uani 1 1 d . . . . .
C00Z C 0.47751(14) 0.75852(13) 0.21344(6) 0.0262(3) Uani 1 1 d . . . . .
C010 C 0.78798(13) 0.48850(13) 0.23411(6) 0.0238(3) Uani 1 1 d . . . . .
C011 C 0.99942(14) 0.59410(15) 0.25226(7) 0.0284(3) Uani 1 1 d . . . . .
C012 C 0.61487(13) 0.76431(13) 0.49632(6) 0.0216(3) Uani 1 1 d . . . . .
C013 C 0.57497(14) 0.86681(14) 0.47015(7) 0.0279(3) Uani 1 1 d . . . . .
H013 H 0.628453 0.925692 0.463911 0.034 Uiso 1 1 calc R U . . .
C014 C 0.86761(15) 0.46728(13) 0.19842(6) 0.0268(3) Uani 1 1 d . . . . .
C015 C 0.93543(15) 0.90979(15) 0.55233(7) 0.0310(4) Uani 1 1 d . . . . .
H015 H 0.975280 0.886054 0.522712 0.037 Uiso 1 1 calc R U . . .
C016 C 0.83953(14) 0.39683(14) 0.59780(7) 0.0303(4) Uani 1 1 d . . . . .
H016 H 0.854270 0.323998 0.615360 0.036 Uiso 1 1 calc R U . . .
C017 C 0.53635(13) 0.67724(14) 0.50454(6) 0.0257(3) Uani 1 1 d . . . . .
H017 H 0.563455 0.606842 0.521793 0.031 Uiso 1 1 calc R U . . .
C018 C 0.97558(14) 0.51892(14) 0.20834(7) 0.0280(3) Uani 1 1 d . . . . .
C019 C 0.77641(15) 0.47966(14) 0.62191(7) 0.0294(3) Uani 1 1 d . . . . .
H019 H 0.747960 0.463529 0.655888 0.035 Uiso 1 1 calc R U . . .
C01A C 0.55513(15) 0.28780(14) 0.35607(7) 0.0303(4) Uani 1 1 d . . . . .
C01B C 0.45717(15) 0.88246(16) 0.45330(7) 0.0331(4) Uani 1 1 d . . . . .
H01B H 0.429770 0.952357 0.435627 0.040 Uiso 1 1 calc R U . . .
C01C C 0.88110(14) 0.41983(14) 0.54828(7) 0.0306(4) Uani 1 1 d . . . . .
H01C H 0.924385 0.362814 0.532024 0.037 Uiso 1 1 calc R U . . .
C01D C 0.75011(17) 0.28759(15) 0.40064(7) 0.0334(4) Uani 1 1 d . . . . .
C01E C 0.41824(14) 0.69380(16) 0.48739(7) 0.0312(4) Uani 1 1 d . . . . .
H01E H 0.364428 0.634757 0.492988 0.037 Uiso 1 1 calc R U . . .
C01F C 0.92572(16) 1.02770(16) 0.63309(8) 0.0362(4) Uani 1 1 d . . . . .
H01F H 0.959254 1.084451 0.658732 0.043 Uiso 1 1 calc R U . . .
C01G C 0.64414(18) 0.23348(14) 0.38937(7) 0.0341(4) Uani 1 1 d . . . . .
C01H C 0.81942(15) 0.97931(15) 0.63932(7) 0.0317(4) Uani 1 1 d . . . . .
H01H H 0.780034 1.003020 0.669103 0.038 Uiso 1 1 calc R U . . .
C01I C 0.37914(15) 0.79639(16) 0.46216(7) 0.0334(4) Uani 1 1 d . . . . .
H01I H 0.298328 0.807876 0.450840 0.040 Uiso 1 1 calc R U . . .
C01J C 0.98321(16) 0.99377(17) 0.58971(8) 0.0394(4) Uani 1 1 d . . . . .
H01J H 1.055643 1.027956 0.585421 0.047 Uiso 1 1 calc R U . . .
B01K B 0.70683(15) 0.58141(14) 0.31881(7) 0.0205(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N00I 1.6338(13) . ?
P001 C00L 1.8012(15) . ?
P001 C00O 1.7951(15) . ?
P001 C012 1.7959(15) . ?
F002 C00K 1.3511(17) . ?
F003 C00R 1.3483(18) . ?
F004 C00X 1.3537(19) . ?
F005 C00N 1.3420(18) . ?
F006 C010 1.3496(18) . ?
F007 C00P 1.3516(18) . ?
F008 C00Y 1.3461(19) . ?
F009 C014 1.3417(18) . ?
F00A C00U 1.3410(18) . ?
F00B C018 1.3414(18) . ?
F00C C01A 1.349(2) . ?
F00D C00Z 1.3390(18) . ?
F00E C011 1.3467(19) . ?
F00F C01G 1.3442(19) . ?
F00G C01D 1.341(2) . ?
N00H N00I 1.3281(17) . ?
N00H C00Q 1.1444(19) . ?
C00J C00K 1.391(2) . ?
C00J C00R 1.387(2) . ?
C00J B01K 1.640(2) . ?
C00K C00N 1.377(2) . ?
C00L C00V 1.396(2) . ?
C00L C00W 1.392(2) . ?
C00M C00P 1.385(2) . ?
C00M C010 1.390(2) . ?
C00M B01K 1.632(2) . ?
C00N C00U 1.380(2) . ?
C00O C00T 1.393(2) . ?
C00O C015 1.391(2) . ?
C00P C011 1.382(2) . ?
C00Q B01K 1.615(2) . ?
C00R C00Z 1.387(2) . ?
C00S C00X 1.390(2) . ?
C00S C00Y 1.390(2) . ?
C00S B01K 1.650(2) . ?
C00T H00T 0.9500 . ?
C00T C01H 1.387(2) . ?
C00U C00Z 1.376(2) . ?
C00V H00V 0.9500 . ?
C00V C019 1.384(2) . ?
C00W H00W 0.9500 . ?
C00W C01C 1.390(2) . ?
C00X C01D 1.382(2) . ?
C00Y C01A 1.382(2) . ?
C010 C014 1.378(2) . ?
C011 C018 1.374(2) . ?
C012 C013 1.395(2) . ?
C012 C017 1.394(2) . ?
C013 H013 0.9500 . ?
C013 C01B 1.384(2) . ?
C014 C018 1.381(2) . ?
C015 H015 0.9500 . ?
C015 C01J 1.391(2) . ?
C016 H016 0.9500 . ?
C016 C019 1.388(2) . ?
C016 C01C 1.384(3) . ?
C017 H017 0.9500 . ?
C017 C01E 1.390(2) . ?
C019 H019 0.9500 . ?
C01A C01G 1.372(3) . ?
C01B H01B 0.9500 . ?
C01B C01I 1.386(3) . ?
C01C H01C 0.9500 . ?
C01D C01G 1.375(3) . ?
C01E H01E 0.9500 . ?
C01E C01I 1.384(3) . ?
C01F H01F 0.9500 . ?
C01F C01H 1.385(3) . ?
C01F C01J 1.383(3) . ?
C01H H01H 0.9500 . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?

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
N00I P001 C00L 113.13(7) . . ?
N00I P001 C00O 103.75(7) . . ?
N00I P001 C012 112.22(7) . . ?
C00O P001 C00L 110.07(7) . . ?
C00O P001 C012 110.02(7) . . ?
C012 P001 C00L 107.61(7) . . ?
C00Q N00H N00I 172.56(14) . . ?
N00H N00I P001 113.97(10) . . ?
C00K C00J B01K 119.83(13) . . ?
C00R C00J C00K 113.81(13) . . ?
C00R C00J B01K 126.32(13) . . ?
F002 C00K C00J 118.78(13) . . ?
F002 C00K C00N 116.76(13) . . ?
C00N C00K C00J 124.46(14) . . ?
C00V C00L P001 120.48(12) . . ?
C00W C00L P001 119.60(12) . . ?
C00W C00L C00V 119.92(14) . . ?
C00P C00M C010 114.30(14) . . ?
C00P C00M B01K 126.16(13) . . ?
C010 C00M B01K 119.53(13) . . ?
F005 C00N C00K 121.39(14) . . ?
F005 C00N C00U 119.39(14) . . ?
C00K C00N C00U 119.21(14) . . ?
C00T C00O P001 119.87(12) . . ?
C015 C00O P001 120.05(12) . . ?
C015 C00O C00T 120.02(14) . . ?
F007 C00P C00M 120.40(14) . . ?
F007 C00P C011 115.99(14) . . ?
C011 C00P C00M 123.61(14) . . ?
N00H C00Q B01K 175.11(15) . . ?
F003 C00R C00J 121.41(14) . . ?
F003 C00R C00Z 114.89(13) . . ?
C00Z C00R C00J 123.70(14) . . ?
C00X C00S C00Y 114.03(14) . . ?
C00X C00S B01K 119.18(14) . . ?
C00Y C00S B01K 126.78(14) . . ?
C00O C00T H00T 120.0 . . ?
C01H C00T C00O 120.02(15) . . ?
C01H C00T H00T 120.0 . . ?
F00A C00U C00N 119.92(14) . . ?
F00A C00U C00Z 120.94(14) . . ?
C00Z C00U C00N 119.12(14) . . ?
C00L C00V H00V 120.0 . . ?
C019 C00V C00L 120.08(15) . . ?
C019 C00V H00V 120.0 . . ?
C00L C00W H00W 120.2 . . ?
C01C C00W C00L 119.62(15) . . ?
C01C C00W H00W 120.2 . . ?
F004 C00X C00S 119.44(14) . . ?
F004 C00X C01D 116.24(15) . . ?
C01D C00X C00S 124.32(16) . . ?
F008 C00Y C00S 121.32(14) . . ?
F008 C00Y C01A 115.52(15) . . ?
C01A C00Y C00S 123.16(15) . . ?
F00D C00Z C00R 120.13(14) . . ?
F00D C00Z C00U 120.17(14) . . ?
C00U C00Z C00R 119.69(14) . . ?
F006 C010 C00M 119.32(13) . . ?
F006 C010 C014 116.77(14) . . ?
C014 C010 C00M 123.87(15) . . ?
F00E C011 C00P 120.50(15) . . ?
F00E C011 C018 119.88(14) . . ?
C018 C011 C00P 119.61(15) . . ?
C013 C012 P001 116.87(12) . . ?
C017 C012 P001 122.96(12) . . ?
C017 C012 C013 119.96(14) . . ?
C012 C013 H013 120.1 . . ?
C01B C013 C012 119.79(16) . . ?
C01B C013 H013 120.1 . . ?
F009 C014 C010 120.93(15) . . ?
F009 C014 C018 119.77(14) . . ?
C010 C014 C018 119.30(14) . . ?
C00O C015 H015 120.2 . . ?
C01J C015 C00O 119.51(16) . . ?
C01J C015 H015 120.2 . . ?
C019 C016 H016 119.8 . . ?
C01C C016 H016 119.8 . . ?
C01C C016 C019 120.31(15) . . ?
C012 C017 H017 120.1 . . ?
C01E C017 C012 119.77(15) . . ?
C01E C017 H017 120.1 . . ?
F00B C018 C011 120.63(15) . . ?
F00B C018 C014 120.19(15) . . ?
C011 C018 C014 119.19(14) . . ?
C00V C019 C016 119.87(15) . . ?
C00V C019 H019 120.1 . . ?
C016 C019 H019 120.1 . . ?
F00C C01A C00Y 119.96(16) . . ?
F00C C01A C01G 119.81(15) . . ?
C01G C01A C00Y 120.23(16) . . ?
C013 C01B H01B 119.9 . . ?
C013 C01B C01I 120.14(16) . . ?
C01I C01B H01B 119.9 . . ?
C00W C01C H01C 119.9 . . ?
C016 C01C C00W 120.20(16) . . ?
C016 C01C H01C 119.9 . . ?
F00G C01D C00X 120.94(17) . . ?
F00G C01D C01G 120.00(16) . . ?
C01G C01D C00X 119.05(16) . . ?
C017 C01E H01E 120.0 . . ?
C01I C01E C017 119.93(16) . . ?
C01I C01E H01E 120.0 . . ?
C01H C01F H01F 119.9 . . ?
C01J C01F H01F 119.9 . . ?
C01J C01F C01H 120.29(16) . . ?
F00F C01G C01A 120.09(17) . . ?
F00F C01G C01D 120.74(17) . . ?
C01A C01G C01D 119.17(15) . . ?
C00T C01H H01H 120.1 . . ?
C01F C01H C00T 119.87(16) . . ?
C01F C01H H01H 120.1 . . ?
C01B C01I H01I 119.8 . . ?
C01E C01I C01B 120.39(15) . . ?
C01E C01I H01I 119.8 . . ?
C015 C01J H01J 119.9 . . ?
C01F C01J C015 120.28(16) . . ?
C01F C01J H01J 119.9 . . ?
C00J B01K C00S 114.32(12) . . ?
C00M B01K C00J 114.16(12) . . ?
C00M B01K C00S 107.75(12) . . ?
C00Q B01K C00J 105.62(12) . . ?
C00Q B01K C00M 110.24(12) . . ?
C00Q B01K C00S 104.27(11) . . ?

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 C00L C00V C019 -179.86(12) . . . . ?
P001 C00L C00W C01C 179.69(12) . . . . ?
P001 C00O C00T C01H 176.42(13) . . . . ?
P001 C00O C015 C01J -176.94(14) . . . . ?
P001 C012 C013 C01B 176.16(12) . . . . ?
P001 C012 C017 C01E -175.77(12) . . . . ?
F002 C00K C00N F005 1.3(2) . . . . ?
F002 C00K C00N C00U -179.73(13) . . . . ?
F003 C00R C00Z F00D 0.4(2) . . . . ?
F003 C00R C00Z C00U -178.55(14) . . . . ?
F004 C00X C01D F00G 0.5(2) . . . . ?
F004 C00X C01D C01G 179.93(14) . . . . ?
F005 C00N C00U F00A -0.1(2) . . . . ?
F005 C00N C00U C00Z 178.26(14) . . . . ?
F006 C010 C014 F009 0.9(2) . . . . ?
F006 C010 C014 C018 -179.33(13) . . . . ?
F007 C00P C011 F00E 2.6(2) . . . . ?
F007 C00P C011 C018 -176.58(14) . . . . ?
F008 C00Y C01A F00C -3.2(2) . . . . ?
F008 C00Y C01A C01G 177.37(14) . . . . ?
F009 C014 C018 F00B -2.5(2) . . . . ?
F009 C014 C018 C011 177.11(14) . . . . ?
F00A C00U C00Z F00D -0.2(2) . . . . ?
F00A C00U C00Z C00R 178.69(14) . . . . ?
F00C C01A C01G F00F 2.1(2) . . . . ?
F00C C01A C01G C01D -177.78(14) . . . . ?
F00E C011 C018 F00B 0.2(2) . . . . ?
F00E C011 C018 C014 -179.37(14) . . . . ?
F00G C01D C01G F00F -0.6(2) . . . . ?
F00G C01D C01G C01A 179.21(14) . . . . ?
N00I P001 C00L C00V 174.41(12) . . . . ?
N00I P001 C00L C00W -5.33(14) . . . . ?
N00I P001 C00O C00T 161.36(12) . . . . ?
N00I P001 C00O C015 -21.48(15) . . . . ?
N00I P001 C012 C013 -55.28(14) . . . . ?
N00I P001 C012 C017 119.59(13) . . . . ?
C00J C00K C00N F005 -178.92(13) . . . . ?
C00J C00K C00N C00U 0.0(2) . . . . ?
C00J C00R C00Z F00D 179.66(14) . . . . ?
C00J C00R C00Z C00U 0.8(2) . . . . ?
C00K C00J C00R F003 177.90(13) . . . . ?
C00K C00J C00R C00Z -1.4(2) . . . . ?
C00K C00J B01K C00M -178.56(13) . . . . ?
C00K C00J B01K C00Q -57.29(17) . . . . ?
C00K C00J B01K C00S 56.74(18) . . . . ?
C00K C00N C00U F00A -179.09(14) . . . . ?
C00K C00N C00U C00Z -0.7(2) . . . . ?
C00L P001 N00I N00H 73.08(12) . . . . ?
C00L P001 C00O C00T -77.31(14) . . . . ?
C00L P001 C00O C015 99.85(14) . . . . ?
C00L P001 C012 C013 179.62(12) . . . . ?
C00L P001 C012 C017 -5.51(15) . . . . ?
C00L C00V C019 C016 0.2(2) . . . . ?
C00L C00W C01C C016 0.2(2) . . . . ?
C00M C00P C011 F00E -177.82(14) . . . . ?
C00M C00P C011 C018 3.0(2) . . . . ?
C00M C010 C014 F009 -176.75(14) . . . . ?
C00M C010 C014 C018 3.0(2) . . . . ?
C00N C00U C00Z F00D -178.55(14) . . . . ?
C00N C00U C00Z C00R 0.4(2) . . . . ?
C00O P001 N00I N00H -167.66(10) . . . . ?
C00O P001 C00L C00V 58.86(14) . . . . ?
C00O P001 C00L C00W -120.88(12) . . . . ?
C00O P001 C012 C013 59.69(13) . . . . ?
C00O P001 C012 C017 -125.44(13) . . . . ?
C00O C00T C01H C01F 0.5(3) . . . . ?
C00O C015 C01J C01F 0.5(3) . . . . ?
C00P C00M C010 F006 -177.97(13) . . . . ?
C00P C00M C010 C014 -0.4(2) . . . . ?
C00P C00M B01K C00J 110.05(16) . . . . ?
C00P C00M B01K C00Q -8.6(2) . . . . ?
C00P C00M B01K C00S -121.82(16) . . . . ?
C00P C011 C018 F00B 179.42(14) . . . . ?
C00P C011 C018 C014 -0.1(2) . . . . ?
C00R C00J C00K F002 -179.26(13) . . . . ?
C00R C00J C00K C00N 1.0(2) . . . . ?
C00R C00J B01K C00M -0.9(2) . . . . ?
C00R C00J B01K C00Q 120.35(15) . . . . ?
C00R C00J B01K C00S -125.63(15) . . . . ?
C00S C00X C01D F00G -179.95(14) . . . . ?
C00S C00X C01D C01G -0.5(2) . . . . ?
C00S C00Y C01A F00C 177.00(14) . . . . ?
C00S C00Y C01A C01G -2.4(2) . . . . ?
C00T C00O C015 C01J 0.2(3) . . . . ?
C00V C00L C00W C01C 0.0(2) . . . . ?
C00W C00L C00V C019 -0.1(2) . . . . ?
C00X C00S C00Y F008 -178.16(13) . . . . ?
C00X C00S C00Y C01A 1.6(2) . . . . ?
C00X C00S B01K C00J -168.41(13) . . . . ?
C00X C00S B01K C00M 63.55(16) . . . . ?
C00X C00S B01K C00Q -53.59(17) . . . . ?
C00X C01D C01G F00F 179.89(14) . . . . ?
C00X C01D C01G C01A -0.3(2) . . . . ?
C00Y C00S C00X F004 179.40(13) . . . . ?
C00Y C00S C00X C01D -0.2(2) . . . . ?
C00Y C00S B01K C00J 12.2(2) . . . . ?
C00Y C00S B01K C00M -115.79(16) . . . . ?
C00Y C00S B01K C00Q 127.06(15) . . . . ?
C00Y C01A C01G F00F -178.50(14) . . . . ?
C00Y C01A C01G C01D 1.7(2) . . . . ?
C010 C00M C00P F007 176.89(13) . . . . ?
C010 C00M C00P C011 -2.6(2) . . . . ?
C010 C00M B01K C00J -70.99(17) . . . . ?
C010 C00M B01K C00Q 170.33(13) . . . . ?
C010 C00M B01K C00S 57.13(17) . . . . ?
C010 C014 C018 F00B 177.74(14) . . . . ?
C010 C014 C018 C011 -2.7(2) . . . . ?
C012 P001 N00I N00H -48.93(13) . . . . ?
C012 P001 C00L C00V -61.04(14) . . . . ?
C012 P001 C00L C00W 119.22(12) . . . . ?
C012 P001 C00O C00T 41.12(14) . . . . ?
C012 P001 C00O C015 -141.72(13) . . . . ?
C012 C013 C01B C01I -0.3(2) . . . . ?
C012 C017 C01E C01I 0.1(2) . . . . ?
C013 C012 C017 C01E -1.0(2) . . . . ?
C013 C01B C01I C01E -0.6(3) . . . . ?
C015 C00O C00T C01H -0.7(2) . . . . ?
C017 C012 C013 C01B 1.1(2) . . . . ?
C017 C01E C01I C01B 0.7(2) . . . . ?
C019 C016 C01C C00W -0.1(2) . . . . ?
C01C C016 C019 C00V -0.1(2) . . . . ?
C01H C01F C01J C015 -0.7(3) . . . . ?
C01J C01F C01H C00T 0.2(3) . . . . ?
B01K C00J C00K F002 -1.3(2) . . . . ?
B01K C00J C00K C00N 178.88(14) . . . . ?
B01K C00J C00R F003 0.1(2) . . . . ?
B01K C00J C00R C00Z -179.13(14) . . . . ?
B01K C00M C00P F007 -4.1(2) . . . . ?
B01K C00M C00P C011 176.38(14) . . . . ?
B01K C00M C010 F006 3.0(2) . . . . ?
B01K C00M C010 C014 -179.48(14) . . . . ?
B01K C00S C00X F004 0.0(2) . . . . ?
B01K C00S C00X C01D -179.60(14) . . . . ?
B01K C00S C00Y F008 1.2(2) . . . . ?
B01K C00S C00Y C01A -179.00(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_m1
_database_code_depnum_ccdc_archive 'CCDC 2379882'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2024-08-26 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;
_audit_creation_date             2024-08-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2784(2)
_cell_length_b                   17.5791(4)
_cell_length_c                   20.1614(5)
_cell_angle_alpha                94.3340(10)
_cell_angle_beta                 99.0020(10)
_cell_angle_gamma                100.3890(10)
_cell_volume                     3861.10(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8454
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      67.874
_cell_measurement_theta_min      2.232
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9263
_reflns_number_total             14089
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.012
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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.
;
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 ?

_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'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1f
_database_code_depnum_ccdc_archive 'CCDC 2379883'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2024-08-26 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;
_audit_creation_date             2024-08-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H30 Cl3 In N4 P2, 4(C6 H5 F)'
_chemical_formula_sum            'C62 H50 Cl3 F4 In N4 P2'
_chemical_formula_weight         1210.17
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'
In In 0.0822 5.0449 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   24.0532(5)
_cell_length_b                   20.9341(4)
_cell_length_c                   11.6059(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.4310(10)
_cell_angle_gamma                90
_cell_volume                     5706.94(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      68.537
_cell_measurement_theta_min      2.828
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.591
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1687 before and 0.0930 after correction.
The Ratio of minimum to maximum transmission is 0.8124.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            44823
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.500
_diffrn_reflns_theta_min         2.827
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_full    0.871
_reflns_Friedel_fraction_max     0.871
_reflns_number_gt                9087
_reflns_number_total             9390
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.257(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         9390
_refine_ls_number_restraints     221
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.112
_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)+(0.0363P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0682
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.743(6)
 0.257(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 C8-C13 \\sim C8A-C13A
 with sigma of 0.02
 C12-C11 \\sim C12A-C11A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C11-F14 \\sim C11A-F14A
 with sigma of 0.02
 C8-C12 \\sim C8A-C12A
 with sigma of 0.04
 C8-C10 \\sim C8A-C10A
 with sigma of 0.04
 C12-C10 \\sim C12A-C10A
 with sigma of 0.04
 C12-F14 \\sim C12A-F14A
 with sigma of 0.04
 C9-C11 \\sim C9A-C11A
 with sigma of 0.04
 C9-C13 \\sim C9A-C13A
 with sigma of 0.04
 C10-F14 \\sim C10A-F14A
 with sigma of 0.04
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
C7 \\sim C5 \\sim C2 \\sim C3 \\sim C1 \\sim C4 \\sim F6: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
F6A \\sim C5A \\sim C7A \\sim C2A \\sim C4A \\sim C3A \\sim C1A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F14 \\sim C11 \\sim C12 \\sim C10 \\sim C13 \\sim C9 \\sim C8: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F14A \\sim C11A \\sim C10A \\sim C12A \\sim C9A \\sim C13A \\sim C8A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C00O \\sim C00L \\sim C01A \\sim C01I \\sim C01Q \\sim C01D: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
5. Others
 Sof(C5A)=Sof(H5A)=Sof(C7A)=Sof(H7A)=Sof(C4A)=Sof(H4A)=Sof(C1A)=Sof(H1A)=
 Sof(C3A)=Sof(C2A)=Sof(H2A)=Sof(F6A)=1-FVAR(1)
 Sof(C1)=Sof(H1)=Sof(C4)=Sof(H4)=Sof(C7)=Sof(H7)=Sof(C5)=Sof(H5)=Sof(C2)=
 Sof(H2)=Sof(C3)=Sof(F6)=FVAR(1)
 Sof(C11A)=Sof(C10A)=Sof(H10A)=Sof(C9A)=Sof(H9A)=Sof(C8A)=Sof(H8A)=Sof(C13A)=
 Sof(H13A)=Sof(C12A)=Sof(H12A)=Sof(F14A)=1-FVAR(2)
 Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=
 Sof(C10)=Sof(H10)=Sof(F14)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G),
 C00L(H00L), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01C(H01C), C01D(H01D), C01E(H01E),
 C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01L(H01L),
 C01M(H01M), C01N(H01N), C01P(H01P), C01Q(H01Q), C1(H1), C4(H4), C7(H7), C5(H5),
  C2(H2), C5A(H5A), C7A(H7A), C4A(H4A), C1A(H1A), C2A(H2A), C12(H12), C13(H13),
 C8(H8), C9(H9), C10(H10), C10A(H10A), C9A(H9A), C8A(H8A), C13A(H13A),
 C12A(H12A)
6.b Fitted hexagon refined as free rotating group:
 C1(C4,C7,C5,C2,C3), C5A(C7A,C4A,C1A,C3A,C2A), C11(C12,C13,C8,C9,C10),
 C11A(C10A,C9A,C8A,C13A,C12A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
In01 In 0.44319(2) 0.76909(2) 0.36425(2) 0.01946(8) Uani 1 1 d . . . . .
Cl00 Cl 0.36397(5) 0.84065(5) 0.28652(9) 0.0272(2) Uani 1 1 d . . . . .
P003 P 0.57262(5) 0.68012(5) 0.42975(9) 0.0223(2) Uani 1 1 d . . . . .
Cl1 Cl 0.50887(5) 0.83646(5) 0.29291(10) 0.0322(2) Uani 1 1 d . . . . .
Cl2 Cl 0.39535(5) 0.67611(5) 0.27193(9) 0.0293(2) Uani 1 1 d . . . . .
P006 P 0.39126(5) 0.81826(5) 0.60570(9) 0.0207(2) Uani 1 1 d . . . . .
N007 N 0.48121(16) 0.75200(18) 0.6328(3) 0.0230(7) Uani 1 1 d . . . . .
N008 N 0.51833(16) 0.71138(18) 0.4727(3) 0.0222(7) Uani 1 1 d . . . . .
C009 C 0.5688(2) 0.6944(2) 0.2751(4) 0.0252(9) Uani 1 1 d . . . . .
C00A C 0.3094(2) 0.7358(2) 0.4872(5) 0.0313(11) Uani 1 1 d . . . . .
H00A H 0.338830 0.704700 0.502380 0.038 Uiso 1 1 calc R U . . .
C00B C 0.6110(3) 0.7302(3) 0.2396(6) 0.0357(12) Uani 1 1 d . . . . .
H00B H 0.640876 0.748955 0.296494 0.043 Uiso 1 1 calc R U . . .
N00C N 0.59319(19) 0.6657(2) 0.7578(4) 0.0357(10) Uani 1 1 d . . . . .
C00D C 0.2778(2) 0.8441(2) 0.5023(4) 0.0288(10) Uani 1 1 d . . . . .
H00D H 0.285066 0.886766 0.529198 0.035 Uiso 1 1 calc R U . . .
C00E C 0.3807(2) 0.9415(2) 0.6821(4) 0.0313(10) Uani 1 1 d . . . . .
H00E H 0.359248 0.922832 0.733144 0.038 Uiso 1 1 calc R U . . .
C00F C 0.5255(2) 0.6663(2) 0.1928(4) 0.0322(11) Uani 1 1 d . . . . .
H00F H 0.497779 0.640684 0.217892 0.039 Uiso 1 1 calc R U . . .
C00G C 0.2243(2) 0.8264(3) 0.4409(5) 0.0366(12) Uani 1 1 d . . . . .
H00G H 0.194931 0.857483 0.423535 0.044 Uiso 1 1 calc R U . . .
C00H C 0.40302(19) 0.9028(2) 0.6043(4) 0.0238(9) Uani 1 1 d . . . . .
N00I N 0.43684(16) 0.77730(17) 0.5472(3) 0.0228(8) Uani 1 1 d . . . . .
F00J F 0.4542(2) 0.4108(3) 0.3279(5) 0.0904(16) Uani 1 1 d . . . . .
C00K C 0.51857(18) 0.7201(2) 0.5919(4) 0.0209(8) Uani 1 1 d . . . . .
C00L C 0.4407(3) 0.8217(3) 0.8428(4) 0.0399(12) Uani 1 1 d . U . . .
H00L H 0.469518 0.846804 0.820484 0.048 Uiso 1 1 calc R U . . .
C00M C 0.32111(19) 0.7985(2) 0.5242(4) 0.0233(9) Uani 1 1 d . . . . .
C00N C 0.6380(2) 0.7148(3) 0.5093(4) 0.0301(10) Uani 1 1 d . . . . .
C00O C 0.3956(2) 0.7973(2) 0.7573(4) 0.0304(10) Uani 1 1 d . U . . .
C00P C 0.5754(2) 0.5939(2) 0.4423(4) 0.0270(9) Uani 1 1 d . . . . .
C00Q C 0.2557(2) 0.7182(3) 0.4289(5) 0.0380(12) Uani 1 1 d . . . . .
H00Q H 0.247663 0.675145 0.405497 0.046 Uiso 1 1 calc R U . . .
C00R C 0.6378(3) 0.7798(3) 0.5327(5) 0.0417(13) Uani 1 1 d . . . . .
H00R H 0.603826 0.804007 0.510081 0.050 Uiso 1 1 calc R U . . .
C00S C 0.5229(3) 0.6757(3) 0.0742(5) 0.0419(13) Uani 1 1 d . . . . .
H00S H 0.492584 0.657622 0.017345 0.050 Uiso 1 1 calc R U . . .
C00T C 0.5499(3) 0.4956(3) 0.5228(5) 0.0395(12) Uani 1 1 d . . . . .
H00T H 0.531176 0.473359 0.574955 0.047 Uiso 1 1 calc R U . . .
C00U C 0.5470(2) 0.5618(2) 0.5172(4) 0.0322(10) Uani 1 1 d . . . . .
H00U H 0.525974 0.584827 0.563991 0.039 Uiso 1 1 calc R U . . .
C00V C 0.3898(2) 1.0068(3) 0.6848(5) 0.0387(12) Uani 1 1 d . . . . .
H00V H 0.375198 1.032780 0.738589 0.046 Uiso 1 1 calc R U . . .
C00W C 0.6051(2) 0.5596(3) 0.3728(5) 0.0356(11) Uani 1 1 d . . . . .
H00W H 0.624283 0.581528 0.321154 0.043 Uiso 1 1 calc R U . . .
C00X C 0.5609(2) 0.6913(2) 0.6848(4) 0.0267(9) Uani 1 1 d . . . . .
C00Y C 0.2131(2) 0.7644(3) 0.4045(5) 0.0420(13) Uani 1 1 d . . . . .
H00Y H 0.176021 0.752909 0.362546 0.050 Uiso 1 1 calc R U . . .
C00Z C 0.4423(2) 0.9965(3) 0.5315(5) 0.0391(12) Uani 1 1 d . . . . .
H00Z H 0.463033 1.015783 0.479736 0.047 Uiso 1 1 calc R U . . .
C010 C 0.7381(3) 0.7734(5) 0.6207(6) 0.069(2) Uani 1 1 d . . . . .
H010 H 0.772824 0.793337 0.658052 0.083 Uiso 1 1 calc R U . . .
C011 C 0.6886(3) 0.8093(4) 0.5902(6) 0.0564(17) Uani 1 1 d . . . . .
H011 H 0.689052 0.853602 0.608106 0.068 Uiso 1 1 calc R U . . .
C012 C 0.3872(3) 0.4974(4) 0.0137(6) 0.0567(17) Uani 1 1 d . . . . .
H012 H 0.371127 0.517351 -0.059369 0.068 Uiso 1 1 calc R U . . .
C013 C 0.4344(2) 0.9307(2) 0.5291(4) 0.0297(10) Uani 1 1 d . . . . .
H013 H 0.450088 0.904937 0.476750 0.036 Uiso 1 1 calc R U . . .
C014 C 0.6876(2) 0.6798(3) 0.5424(5) 0.0457(14) Uani 1 1 d . . . . .
H014 H 0.687169 0.635211 0.526926 0.055 Uiso 1 1 calc R U . . .
C015 C 0.6088(3) 0.7382(3) 0.1200(6) 0.0466(15) Uani 1 1 d . . . . .
H015 H 0.637624 0.761974 0.094458 0.056 Uiso 1 1 calc R U . . .
C016 C 0.4075(3) 0.5334(3) 0.1126(6) 0.0536(16) Uani 1 1 d . . . . .
H016 H 0.405643 0.578703 0.107234 0.064 Uiso 1 1 calc R U . . .
C017 C 0.5645(3) 0.7115(3) 0.0379(5) 0.0494(16) Uani 1 1 d . . . . .
H017 H 0.562569 0.717683 -0.043986 0.059 Uiso 1 1 calc R U . . .
C018 C 0.6070(2) 0.4934(3) 0.3784(5) 0.0400(12) Uani 1 1 d . . . . .
H018 H 0.627299 0.470139 0.330350 0.048 Uiso 1 1 calc R U . . .
C019 C 0.7368(3) 0.7083(5) 0.5965(6) 0.063(2) Uani 1 1 d . . . . .
H019 H 0.770624 0.683675 0.618185 0.075 Uiso 1 1 calc R U . . .
C01A C 0.4425(3) 0.8084(3) 0.9613(5) 0.0543(14) Uani 1 1 d . U . . .
H01A H 0.472487 0.825027 1.020686 0.065 Uiso 1 1 calc R U . . .
F01B F 0.7362(3) 0.6718(3) 0.2940(6) 0.1029(18) Uani 1 1 d . . . . .
C01C C 0.3904(3) 0.4319(4) 0.0221(7) 0.062(2) Uani 1 1 d . . . . .
H01C H 0.376271 0.406757 -0.046149 0.074 Uiso 1 1 calc R U . . .
C01D C 0.3541(3) 0.7591(3) 0.7888(5) 0.0438(12) Uani 1 1 d . U . . .
H01D H 0.324096 0.742014 0.730085 0.053 Uiso 1 1 calc R U . . .
C01E C 0.4302(3) 0.5057(3) 0.2176(6) 0.0542(16) Uani 1 1 d . . . . .
H01E H 0.443838 0.530916 0.285948 0.065 Uiso 1 1 calc R U . . .
C01F C 0.4136(3) 0.4018(3) 0.1270(7) 0.0566(18) Uani 1 1 d . . . . .
H01F H 0.416104 0.356570 0.132620 0.068 Uiso 1 1 calc R U . . .
C01G C 0.5796(3) 0.4616(2) 0.4534(5) 0.0384(12) Uani 1 1 d . . . . .
H01G H 0.581015 0.416263 0.457580 0.046 Uiso 1 1 calc R U . . .
C01H C 0.4201(3) 1.0341(2) 0.6091(5) 0.0407(13) Uani 1 1 d . . . . .
H01H H 0.425748 1.079007 0.610206 0.049 Uiso 1 1 calc R U . . .
C01I C 0.4008(4) 0.7712(4) 0.9922(6) 0.0615(16) Uani 1 1 d . U . . .
H01I H 0.402092 0.762914 1.073188 0.074 Uiso 1 1 calc R U . . .
C01J C 0.7805(3) 0.5793(4) 0.3842(8) 0.064(2) Uani 1 1 d . . . . .
H01J H 0.801627 0.603338 0.448269 0.077 Uiso 1 1 calc R U . . .
C01K C 0.4330(3) 0.4401(3) 0.2227(7) 0.0554(16) Uani 1 1 d . . . . .
C01L C 0.7110(3) 0.5760(4) 0.1972(6) 0.0567(17) Uani 1 1 d . . . . .
H01L H 0.685429 0.598097 0.136404 0.068 Uiso 1 1 calc R U . . .
C01M C 0.7551(3) 0.4801(4) 0.2836(8) 0.066(2) Uani 1 1 d . . . . .
H01M H 0.759631 0.435052 0.280441 0.079 Uiso 1 1 calc R U . . .
C01N C 0.7860(3) 0.5132(4) 0.3778(7) 0.0630(19) Uani 1 1 d . . . . .
H01N H 0.811207 0.491048 0.438973 0.076 Uiso 1 1 calc R U . . .
C01P C 0.7173(3) 0.5103(4) 0.1928(7) 0.064(2) Uani 1 1 d . . . . .
H01P H 0.696204 0.486414 0.128475 0.077 Uiso 1 1 calc R U . . .
C01Q C 0.3572(3) 0.7459(4) 0.9081(6) 0.0591(15) Uani 1 1 d . U . . .
H01Q H 0.329238 0.719609 0.930968 0.071 Uiso 1 1 calc R U . . .
C01R C 0.7425(3) 0.6081(3) 0.2917(8) 0.059(2) Uani 1 1 d . . . . .
C1 C 0.7764(7) 1.0337(7) 0.7020(17) 0.067(4) Uani 0.553(18) 1 d G U P A 1
H1 H 0.800809 1.013818 0.658319 0.081 Uiso 0.553(18) 1 calc R U P A 1
C4 C 0.7696(8) 1.0997(7) 0.6981(17) 0.085(5) Uani 0.553(18) 1 d G U P A 1
H4 H 0.789307 1.124847 0.651739 0.102 Uiso 0.553(18) 1 calc R U P A 1
C7 C 0.7339(8) 1.1287(6) 0.7620(19) 0.103(6) Uani 0.553(18) 1 d G U P A 1
H7 H 0.729211 1.173814 0.759301 0.124 Uiso 0.553(18) 1 calc R U P A 1
C5 C 0.7050(8) 1.0919(8) 0.8298(18) 0.091(5) Uani 0.553(18) 1 d G U P A 1
H5 H 0.680617 1.111755 0.873443 0.109 Uiso 0.553(18) 1 calc R U P A 1
C2 C 0.7118(7) 1.0259(8) 0.8337(17) 0.076(5) Uani 0.553(18) 1 d G U P A 1
H2 H 0.692118 1.000726 0.880024 0.091 Uiso 0.553(18) 1 calc R U P A 1
C3 C 0.7475(7) 0.9968(6) 0.7698(17) 0.081(5) Uani 0.553(18) 1 d G U P A 1
F6 F 0.7539(7) 0.9330(6) 0.7719(19) 0.149(7) Uani 0.553(18) 1 d . U P A 1
C5A C 0.7248(10) 1.0008(11) 0.848(2) 0.093(7) Uani 0.447(18) 1 d G U P A 2
H5A H 0.711948 0.975234 0.904998 0.112 Uiso 0.447(18) 1 calc R U P A 2
C7A C 0.7527(10) 0.9725(9) 0.768(2) 0.098(7) Uani 0.447(18) 1 d G U P A 2
H7A H 0.758968 0.927686 0.770285 0.118 Uiso 0.447(18) 1 calc R U P A 2
C4A C 0.7716(10) 1.0099(11) 0.685(2) 0.088(7) Uani 0.447(18) 1 d G U P A 2
H4A H 0.790664 0.990583 0.630592 0.106 Uiso 0.447(18) 1 calc R U P A 2
C1A C 0.7625(10) 1.0755(11) 0.682(2) 0.088(7) Uani 0.447(18) 1 d G U P A 2
H1A H 0.775342 1.101027 0.625612 0.106 Uiso 0.447(18) 1 calc R U P A 2
C3A C 0.7345(9) 1.1037(9) 0.762(2) 0.096(7) Uani 0.447(18) 1 d G U P A 2
C2A C 0.7157(10) 1.0664(11) 0.845(2) 0.087(7) Uani 0.447(18) 1 d G U P A 2
H2A H 0.696625 1.085679 0.900018 0.104 Uiso 0.447(18) 1 calc R U P A 2
F6A F 0.7280(11) 1.1661(9) 0.746(3) 0.169(9) Uani 0.447(18) 1 d . U P A 2
C11 C 0.5946(6) 0.8881(4) 0.8845(12) 0.093(4) Uani 0.719(14) 1 d DG U P B 1
C12 C 0.5674(6) 0.9289(7) 0.7956(8) 0.086(4) Uani 0.719(14) 1 d DG U P B 1
H12 H 0.554645 0.913226 0.717536 0.103 Uiso 0.719(14) 1 calc R U P B 1
C13 C 0.5588(5) 0.9925(6) 0.8210(10) 0.078(4) Uani 0.719(14) 1 d DG U P B 1
H13 H 0.540163 1.020414 0.760184 0.094 Uiso 0.719(14) 1 calc R U P B 1
C8 C 0.5774(5) 1.0154(4) 0.9352(12) 0.081(4) Uani 0.719(14) 1 d DG U P B 1
H8 H 0.571494 1.058913 0.952510 0.098 Uiso 0.719(14) 1 calc R U P B 1
C9 C 0.6046(5) 0.9746(6) 1.0241(8) 0.081(4) Uani 0.719(14) 1 d DG U P B 1
H9 H 0.617308 0.990224 1.102188 0.097 Uiso 0.719(14) 1 calc R U P B 1
C10 C 0.6132(5) 0.9109(5) 0.9988(10) 0.089(4) Uani 0.719(14) 1 d DG U P B 1
H10 H 0.631791 0.883036 1.059542 0.107 Uiso 0.719(14) 1 calc R U P B 1
F14 F 0.5975(5) 0.8335(5) 0.8418(13) 0.161(6) Uani 0.719(14) 1 d D U P B 1
C11A C 0.5890(12) 1.0056(10) 0.969(2) 0.065(7) Uani 0.281(14) 1 d DG U P B 2
C10A C 0.6189(11) 0.9525(13) 1.0209(15) 0.060(6) Uani 0.281(14) 1 d DG U P B 2
H10A H 0.638908 0.954142 1.100870 0.072 Uiso 0.281(14) 1 calc R U P B 2
C9A C 0.6196(12) 0.8969(10) 0.956(2) 0.068(7) Uani 0.281(14) 1 d DG U P B 2
H9A H 0.640093 0.860587 0.991088 0.081 Uiso 0.281(14) 1 calc R U P B 2
C8A C 0.5904(13) 0.8945(9) 0.839(2) 0.064(7) Uani 0.281(14) 1 d DG U P B 2
H8A H 0.590868 0.856494 0.793996 0.077 Uiso 0.281(14) 1 calc R U P B 2
C13A C 0.5604(13) 0.9476(12) 0.7867(16) 0.054(6) Uani 0.281(14) 1 d DG U P B 2
H13A H 0.540458 0.945957 0.706684 0.065 Uiso 0.281(14) 1 calc R U P B 2
C12A C 0.5597(13) 1.0032(9) 0.852(2) 0.055(6) Uani 0.281(14) 1 d DG U P B 2
H12A H 0.539271 1.039513 0.816465 0.067 Uiso 0.281(14) 1 calc R U P B 2
F14A F 0.5913(13) 1.0641(11) 1.009(2) 0.135(10) Uani 0.281(14) 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
In01 Cl00 2.4391(11) . ?
In01 Cl1 2.3945(11) . ?
In01 Cl2 2.3937(11) . ?
In01 N008 2.309(4) . ?
In01 N00I 2.169(4) . ?
P003 N008 1.632(4) . ?
P003 C009 1.802(4) . ?
P003 C00N 1.796(5) . ?
P003 C00P 1.811(5) . ?
P006 C00H 1.793(5) . ?
P006 N00I 1.648(4) . ?
P006 C00M 1.796(5) . ?
P006 C00O 1.794(5) . ?
N007 N00I 1.396(5) . ?
N007 C00K 1.289(6) . ?
N008 C00K 1.394(6) . ?
C009 C00B 1.393(8) . ?
C009 C00F 1.384(7) . ?
C00A H00A 0.9500 . ?
C00A C00M 1.393(7) . ?
C00A C00Q 1.372(8) . ?
C00B H00B 0.9500 . ?
C00B C015 1.388(9) . ?
N00C C00X 1.151(6) . ?
C00D H00D 0.9500 . ?
C00D C00G 1.381(7) . ?
C00D C00M 1.394(7) . ?
C00E H00E 0.9500 . ?
C00E C00H 1.403(6) . ?
C00E C00V 1.383(7) . ?
C00F H00F 0.9500 . ?
C00F C00S 1.378(8) . ?
C00G H00G 0.9500 . ?
C00G C00Y 1.374(8) . ?
C00H C013 1.398(7) . ?
F00J C01K 1.364(9) . ?
C00K C00X 1.446(6) . ?
C00L H00L 0.9500 . ?
C00L C00O 1.398(8) . ?
C00L C01A 1.395(8) . ?
C00N C00R 1.388(8) . ?
C00N C014 1.383(8) . ?
C00O C01D 1.389(8) . ?
C00P C00U 1.388(7) . ?
C00P C00W 1.388(7) . ?
C00Q H00Q 0.9500 . ?
C00Q C00Y 1.392(9) . ?
C00R H00R 0.9500 . ?
C00R C011 1.401(8) . ?
C00S H00S 0.9500 . ?
C00S C017 1.386(10) . ?
C00T H00T 0.9500 . ?
C00T C00U 1.388(8) . ?
C00T C01G 1.384(8) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00V C01H 1.380(8) . ?
C00W H00W 0.9500 . ?
C00W C018 1.387(8) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C013 1.389(7) . ?
C00Z C01H 1.387(8) . ?
C010 H010 0.9500 . ?
C010 C011 1.388(12) . ?
C010 C019 1.392(13) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C012 C016 1.373(9) . ?
C012 C01C 1.376(11) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C014 C019 1.353(10) . ?
C015 H015 0.9500 . ?
C015 C017 1.387(10) . ?
C016 H016 0.9500 . ?
C016 C01E 1.354(10) . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C018 C01G 1.372(8) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01A C01I 1.377(12) . ?
F01B C01R 1.342(9) . ?
C01C H01C 0.9500 . ?
C01C C01F 1.378(12) . ?
C01D H01D 0.9500 . ?
C01D C01Q 1.397(8) . ?
C01E H01E 0.9500 . ?
C01E C01K 1.377(10) . ?
C01F H01F 0.9500 . ?
C01F C01K 1.367(10) . ?
C01G H01G 0.9500 . ?
C01H H01H 0.9500 . ?
C01I H01I 0.9500 . ?
C01I C01Q 1.375(12) . ?
C01J H01J 0.9500 . ?
C01J C01N 1.393(12) . ?
C01J C01R 1.389(11) . ?
C01L H01L 0.9500 . ?
C01L C01P 1.385(11) . ?
C01L C01R 1.368(11) . ?
C01M H01M 0.9500 . ?
C01M C01N 1.371(12) . ?
C01M C01P 1.388(11) . ?
C01N H01N 0.9500 . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C1 H1 0.9500 . ?
C1 C4 1.3900 . ?
C1 C3 1.3900 . ?
C4 H4 0.9500 . ?
C4 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 F6 1.345(18) . ?
C5A H5A 0.9500 . ?
C5A C7A 1.3900 . ?
C5A C2A 1.3900 . ?
C7A H7A 0.9500 . ?
C7A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C1A 1.3900 . ?
C1A H1A 0.9500 . ?
C1A C3A 1.3900 . ?
C3A C2A 1.3900 . ?
C3A F6A 1.32(3) . ?
C2A H2A 0.9500 . ?
C11 C12 1.3900 . ?
C11 C10 1.3900 . ?
C11 F14 1.253(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C11A C10A 1.3900 . ?
C11A C12A 1.3900 . ?
C11A F14A 1.31(2) . ?
C10A H10A 0.9500 . ?
C10A C9A 1.3900 . ?
C9A H9A 0.9500 . ?
C9A C8A 1.3900 . ?
C8A H8A 0.9500 . ?
C8A C13A 1.3900 . ?
C13A H13A 0.9500 . ?
C13A C12A 1.3900 . ?
C12A H12A 0.9500 . ?

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
Cl1 In01 Cl00 91.80(4) . . ?
Cl2 In01 Cl00 94.12(4) . . ?
Cl2 In01 Cl1 127.85(4) . . ?
N008 In01 Cl00 168.67(9) . . ?
N008 In01 Cl1 89.97(10) . . ?
N008 In01 Cl2 93.62(10) . . ?
N00I In01 Cl00 95.71(10) . . ?
N00I In01 Cl1 118.86(11) . . ?
N00I In01 Cl2 111.99(10) . . ?
N00I In01 N008 73.70(13) . . ?
N008 P003 C009 111.45(19) . . ?
N008 P003 C00N 110.5(2) . . ?
N008 P003 C00P 113.2(2) . . ?
C009 P003 C00P 103.8(2) . . ?
C00N P003 C009 107.2(2) . . ?
C00N P003 C00P 110.4(2) . . ?
C00H P006 C00M 110.7(2) . . ?
C00H P006 C00O 105.9(2) . . ?
N00I P006 C00H 112.9(2) . . ?
N00I P006 C00M 107.2(2) . . ?
N00I P006 C00O 111.9(2) . . ?
C00O P006 C00M 108.1(2) . . ?
C00K N007 N00I 114.9(4) . . ?
P003 N008 In01 128.8(2) . . ?
C00K N008 In01 107.9(3) . . ?
C00K N008 P003 121.6(3) . . ?
C00B C009 P003 120.0(4) . . ?
C00F C009 P003 119.1(4) . . ?
C00F C009 C00B 120.8(5) . . ?
C00M C00A H00A 119.6 . . ?
C00Q C00A H00A 119.6 . . ?
C00Q C00A C00M 120.7(5) . . ?
C009 C00B H00B 120.4 . . ?
C015 C00B C009 119.2(6) . . ?
C015 C00B H00B 120.4 . . ?
C00G C00D H00D 120.4 . . ?
C00G C00D C00M 119.2(5) . . ?
C00M C00D H00D 120.4 . . ?
C00H C00E H00E 119.8 . . ?
C00V C00E H00E 119.8 . . ?
C00V C00E C00H 120.3(5) . . ?
C009 C00F H00F 120.2 . . ?
C00S C00F C009 119.7(5) . . ?
C00S C00F H00F 120.2 . . ?
C00D C00G H00G 119.6 . . ?
C00Y C00G C00D 120.8(5) . . ?
C00Y C00G H00G 119.6 . . ?
C00E C00H P006 118.8(4) . . ?
C013 C00H P006 121.7(3) . . ?
C013 C00H C00E 119.5(4) . . ?
P006 N00I In01 129.6(2) . . ?
N007 N00I In01 117.5(3) . . ?
N007 N00I P006 112.3(3) . . ?
N007 C00K N008 125.4(4) . . ?
N007 C00K C00X 112.1(4) . . ?
N008 C00K C00X 122.5(4) . . ?
C00O C00L H00L 120.6 . . ?
C01A C00L H00L 120.6 . . ?
C01A C00L C00O 118.8(7) . . ?
C00A C00M P006 119.0(4) . . ?
C00A C00M C00D 119.7(4) . . ?
C00D C00M P006 121.3(4) . . ?
C00R C00N P003 117.3(4) . . ?
C014 C00N P003 122.4(5) . . ?
C014 C00N C00R 120.2(5) . . ?
C00L C00O P006 118.7(4) . . ?
C01D C00O P006 120.4(4) . . ?
C01D C00O C00L 121.0(5) . . ?
C00U C00P P003 121.2(4) . . ?
C00W C00P P003 118.9(4) . . ?
C00W C00P C00U 119.8(5) . . ?
C00A C00Q H00Q 120.4 . . ?
C00A C00Q C00Y 119.2(5) . . ?
C00Y C00Q H00Q 120.4 . . ?
C00N C00R H00R 120.4 . . ?
C00N C00R C011 119.1(6) . . ?
C011 C00R H00R 120.4 . . ?
C00F C00S H00S 120.0 . . ?
C00F C00S C017 120.0(6) . . ?
C017 C00S H00S 120.0 . . ?
C00U C00T H00T 119.6 . . ?
C01G C00T H00T 119.6 . . ?
C01G C00T C00U 120.8(5) . . ?
C00P C00U C00T 119.1(5) . . ?
C00P C00U H00U 120.4 . . ?
C00T C00U H00U 120.4 . . ?
C00E C00V H00V 120.1 . . ?
C01H C00V C00E 119.8(5) . . ?
C01H C00V H00V 120.1 . . ?
C00P C00W H00W 119.8 . . ?
C018 C00W C00P 120.4(5) . . ?
C018 C00W H00W 119.8 . . ?
N00C C00X C00K 176.7(5) . . ?
C00G C00Y C00Q 120.4(5) . . ?
C00G C00Y H00Y 119.8 . . ?
C00Q C00Y H00Y 119.8 . . ?
C013 C00Z H00Z 119.8 . . ?
C01H C00Z H00Z 119.8 . . ?
C01H C00Z C013 120.3(5) . . ?
C011 C010 H010 120.1 . . ?
C011 C010 C019 119.8(6) . . ?
C019 C010 H010 120.1 . . ?
C00R C011 H011 120.2 . . ?
C010 C011 C00R 119.7(7) . . ?
C010 C011 H011 120.2 . . ?
C016 C012 H012 120.5 . . ?
C016 C012 C01C 119.0(7) . . ?
C01C C012 H012 120.5 . . ?
C00H C013 H013 120.3 . . ?
C00Z C013 C00H 119.4(4) . . ?
C00Z C013 H013 120.3 . . ?
C00N C014 H014 119.6 . . ?
C019 C014 C00N 120.8(7) . . ?
C019 C014 H014 119.6 . . ?
C00B C015 H015 120.1 . . ?
C017 C015 C00B 119.7(6) . . ?
C017 C015 H015 120.1 . . ?
C012 C016 H016 119.4 . . ?
C01E C016 C012 121.3(7) . . ?
C01E C016 H016 119.4 . . ?
C00S C017 C015 120.6(5) . . ?
C00S C017 H017 119.7 . . ?
C015 C017 H017 119.7 . . ?
C00W C018 H018 120.0 . . ?
C01G C018 C00W 119.9(5) . . ?
C01G C018 H018 120.0 . . ?
C010 C019 H019 119.8 . . ?
C014 C019 C010 120.4(7) . . ?
C014 C019 H019 119.8 . . ?
C00L C01A H01A 120.0 . . ?
C01I C01A C00L 119.9(7) . . ?
C01I C01A H01A 120.0 . . ?
C012 C01C H01C 119.2 . . ?
C012 C01C C01F 121.6(6) . . ?
C01F C01C H01C 119.2 . . ?
C00O C01D H01D 120.4 . . ?
C00O C01D C01Q 119.2(6) . . ?
C01Q C01D H01D 120.4 . . ?
C016 C01E H01E 120.9 . . ?
C016 C01E C01K 118.2(6) . . ?
C01K C01E H01E 120.9 . . ?
C01C C01F H01F 121.5 . . ?
C01K C01F C01C 116.9(6) . . ?
C01K C01F H01F 121.5 . . ?
C00T C01G H01G 120.1 . . ?
C018 C01G C00T 119.9(5) . . ?
C018 C01G H01G 120.1 . . ?
C00V C01H C00Z 120.6(5) . . ?
C00V C01H H01H 119.7 . . ?
C00Z C01H H01H 119.7 . . ?
C01A C01I H01I 119.3 . . ?
C01Q C01I C01A 121.3(6) . . ?
C01Q C01I H01I 119.3 . . ?
C01N C01J H01J 121.8 . . ?
C01R C01J H01J 121.8 . . ?
C01R C01J C01N 116.4(8) . . ?
F00J C01K C01E 119.5(6) . . ?
F00J C01K C01F 117.4(7) . . ?
C01F C01K C01E 123.1(7) . . ?
C01P C01L H01L 121.0 . . ?
C01R C01L H01L 121.0 . . ?
C01R C01L C01P 118.1(7) . . ?
C01N C01M H01M 119.1 . . ?
C01N C01M C01P 121.9(8) . . ?
C01P C01M H01M 119.1 . . ?
C01J C01N H01N 119.9 . . ?
C01M C01N C01J 120.3(7) . . ?
C01M C01N H01N 119.9 . . ?
C01L C01P C01M 119.0(8) . . ?
C01L C01P H01P 120.5 . . ?
C01M C01P H01P 120.5 . . ?
C01D C01Q H01Q 120.1 . . ?
C01I C01Q C01D 119.8(7) . . ?
C01I C01Q H01Q 120.1 . . ?
F01B C01R C01J 118.3(9) . . ?
F01B C01R C01L 117.3(7) . . ?
C01L C01R C01J 124.4(7) . . ?
C4 C1 H1 120.0 . . ?
C4 C1 C3 120.0 . . ?
C3 C1 H1 120.0 . . ?
C1 C4 H4 120.0 . . ?
C7 C4 C1 120.0 . . ?
C7 C4 H4 120.0 . . ?
C4 C7 H7 120.0 . . ?
C4 C7 C5 120.0 . . ?
C5 C7 H7 120.0 . . ?
C7 C5 H5 120.0 . . ?
C2 C5 C7 120.0 . . ?
C2 C5 H5 120.0 . . ?
C5 C2 H2 120.0 . . ?
C3 C2 C5 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C1 120.0 . . ?
F6 C3 C1 119.6(13) . . ?
F6 C3 C2 120.4(13) . . ?
C7A C5A H5A 120.0 . . ?
C7A C5A C2A 120.0 . . ?
C2A C5A H5A 120.0 . . ?
C5A C7A H7A 120.0 . . ?
C4A C7A C5A 120.0 . . ?
C4A C7A H7A 120.0 . . ?
C7A C4A H4A 120.0 . . ?
C7A C4A C1A 120.0 . . ?
C1A C4A H4A 120.0 . . ?
C4A C1A H1A 120.0 . . ?
C3A C1A C4A 120.0 . . ?
C3A C1A H1A 120.0 . . ?
C2A C3A C1A 120.0 . . ?
F6A C3A C1A 113(2) . . ?
F6A C3A C2A 127(2) . . ?
C5A C2A H2A 120.0 . . ?
C3A C2A C5A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C12 C11 C10 120.0 . . ?
F14 C11 C12 108.9(12) . . ?
F14 C11 C10 131.1(12) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C8 C13 C12 120.0 . . ?
C8 C13 H13 120.0 . . ?
C13 C8 H8 120.0 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10A C11A C12A 120.0 . . ?
F14A C11A C10A 128.1(19) . . ?
F14A C11A C12A 110.9(19) . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C13A C8A C9A 120.0 . . ?
C13A C8A H8A 120.0 . . ?
C8A C13A H13A 120.0 . . ?
C12A C13A C8A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?

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
In01 N008 C00K N007 3.6(5) . . . . ?
In01 N008 C00K C00X -179.0(3) . . . . ?
P003 N008 C00K N007 170.1(4) . . . . ?
P003 N008 C00K C00X -12.5(6) . . . . ?
P003 C009 C00B C015 177.0(4) . . . . ?
P003 C009 C00F C00S -178.6(4) . . . . ?
P003 C00N C00R C011 -177.3(4) . . . . ?
P003 C00N C014 C019 176.3(5) . . . . ?
P003 C00P C00U C00T 179.2(4) . . . . ?
P003 C00P C00W C018 -178.5(5) . . . . ?
P006 C00H C013 C00Z -179.9(4) . . . . ?
P006 C00O C01D C01Q -177.1(5) . . . . ?
N008 P003 C009 C00B 117.6(4) . . . . ?
N008 P003 C009 C00F -66.1(4) . . . . ?
N008 P003 C00N C00R -38.8(5) . . . . ?
N008 P003 C00N C014 144.0(4) . . . . ?
N008 P003 C00P C00U -20.9(5) . . . . ?
N008 P003 C00P C00W 157.1(4) . . . . ?
C009 P003 N008 In01 -0.9(3) . . . . ?
C009 P003 N008 C00K -164.3(3) . . . . ?
C009 P003 C00N C00R 82.9(4) . . . . ?
C009 P003 C00N C014 -94.4(4) . . . . ?
C009 P003 C00P C00U -141.9(4) . . . . ?
C009 P003 C00P C00W 36.1(5) . . . . ?
C009 C00B C015 C017 1.0(9) . . . . ?
C009 C00F C00S C017 2.0(8) . . . . ?
C00A C00Q C00Y C00G -1.5(9) . . . . ?
C00B C009 C00F C00S -2.3(7) . . . . ?
C00B C015 C017 C00S -1.3(9) . . . . ?
C00D C00G C00Y C00Q -0.2(9) . . . . ?
C00E C00H C013 C00Z -0.8(7) . . . . ?
C00E C00V C01H C00Z -1.0(9) . . . . ?
C00F C009 C00B C015 0.8(8) . . . . ?
C00F C00S C017 C015 -0.2(8) . . . . ?
C00G C00D C00M P006 -178.9(4) . . . . ?
C00G C00D C00M C00A -1.9(7) . . . . ?
C00H P006 N00I In01 -71.6(3) . . . . ?
C00H P006 N00I N007 99.1(3) . . . . ?
C00H P006 C00M C00A 162.2(4) . . . . ?
C00H P006 C00M C00D -20.7(4) . . . . ?
C00H P006 C00O C00L -46.2(4) . . . . ?
C00H P006 C00O C01D 132.2(4) . . . . ?
C00H C00E C00V C01H 1.2(9) . . . . ?
N00I P006 C00H C00E -159.9(4) . . . . ?
N00I P006 C00H C013 19.2(5) . . . . ?
N00I P006 C00M C00A 38.6(4) . . . . ?
N00I P006 C00M C00D -144.3(4) . . . . ?
N00I P006 C00O C00L 77.3(4) . . . . ?
N00I P006 C00O C01D -104.4(4) . . . . ?
N00I N007 C00K N008 2.0(6) . . . . ?
N00I N007 C00K C00X -175.7(4) . . . . ?
C00K N007 N00I In01 -7.2(5) . . . . ?
C00K N007 N00I P006 -179.2(3) . . . . ?
C00L C00O C01D C01Q 1.2(9) . . . . ?
C00L C01A C01I C01Q 0.8(10) . . . . ?
C00M P006 C00H C00E 79.8(4) . . . . ?
C00M P006 C00H C013 -101.1(4) . . . . ?
C00M P006 N00I In01 50.6(3) . . . . ?
C00M P006 N00I N007 -138.6(3) . . . . ?
C00M P006 C00O C00L -164.9(4) . . . . ?
C00M P006 C00O C01D 13.5(5) . . . . ?
C00M C00A C00Q C00Y 1.5(8) . . . . ?
C00M C00D C00G C00Y 1.9(8) . . . . ?
C00N P003 N008 In01 118.2(3) . . . . ?
C00N P003 N008 C00K -45.2(4) . . . . ?
C00N P003 C009 C00B -3.4(5) . . . . ?
C00N P003 C009 C00F 172.8(4) . . . . ?
C00N P003 C00P C00U 103.5(4) . . . . ?
C00N P003 C00P C00W -78.5(5) . . . . ?
C00N C00R C011 C010 1.1(9) . . . . ?
C00N C014 C019 C010 0.5(10) . . . . ?
C00O P006 C00H C00E -37.1(4) . . . . ?
C00O P006 C00H C013 142.0(4) . . . . ?
C00O P006 N00I In01 169.0(3) . . . . ?
C00O P006 N00I N007 -20.2(4) . . . . ?
C00O P006 C00M C00A -82.2(4) . . . . ?
C00O P006 C00M C00D 94.9(4) . . . . ?
C00O C00L C01A C01I 0.8(9) . . . . ?
C00O C01D C01Q C01I 0.4(10) . . . . ?
C00P P003 N008 In01 -117.4(3) . . . . ?
C00P P003 N008 C00K 79.2(4) . . . . ?
C00P P003 C009 C00B -120.3(4) . . . . ?
C00P P003 C009 C00F 56.0(4) . . . . ?
C00P P003 C00N C00R -164.7(4) . . . . ?
C00P P003 C00N C014 18.1(5) . . . . ?
C00P C00W C018 C01G -0.3(9) . . . . ?
C00Q C00A C00M P006 177.3(4) . . . . ?
C00Q C00A C00M C00D 0.2(8) . . . . ?
C00R C00N C014 C019 -0.8(8) . . . . ?
C00U C00P C00W C018 -0.5(8) . . . . ?
C00U C00T C01G C018 0.4(9) . . . . ?
C00V C00E C00H P006 178.9(4) . . . . ?
C00V C00E C00H C013 -0.3(7) . . . . ?
C00W C00P C00U C00T 1.2(8) . . . . ?
C00W C018 C01G C00T 0.3(9) . . . . ?
C011 C010 C019 C014 0.6(10) . . . . ?
C012 C016 C01E C01K 0.7(10) . . . . ?
C012 C01C C01F C01K 0.5(10) . . . . ?
C013 C00Z C01H C00V -0.1(9) . . . . ?
C014 C00N C00R C011 0.0(8) . . . . ?
C016 C012 C01C C01F -0.2(10) . . . . ?
C016 C01E C01K F00J -178.3(6) . . . . ?
C016 C01E C01K C01F -0.4(11) . . . . ?
C019 C010 C011 C00R -1.5(10) . . . . ?
C01A C00L C00O P006 176.5(4) . . . . ?
C01A C00L C00O C01D -1.8(8) . . . . ?
C01A C01I C01Q C01D -1.4(11) . . . . ?
C01C C012 C016 C01E -0.4(10) . . . . ?
C01C C01F C01K F00J 177.8(6) . . . . ?
C01C C01F C01K C01E -0.2(10) . . . . ?
C01G C00T C00U C00P -1.2(9) . . . . ?
C01H C00Z C013 C00H 1.0(8) . . . . ?
C01N C01J C01R F01B -179.5(6) . . . . ?
C01N C01J C01R C01L -0.1(10) . . . . ?
C01N C01M C01P C01L 0.3(10) . . . . ?
C01P C01L C01R F01B 179.3(6) . . . . ?
C01P C01L C01R C01J -0.2(10) . . . . ?
C01P C01M C01N C01J -0.6(11) . . . . ?
C01R C01J C01N C01M 0.4(10) . . . . ?
C01R C01L C01P C01M 0.1(9) . . . . ?
C1 C4 C7 C5 0.0 . . . . ?
C4 C1 C3 C2 0.0 . . . . ?
C4 C1 C3 F6 179.2(18) . . . . ?
C4 C7 C5 C2 0.0 . . . . ?
C7 C5 C2 C3 0.0 . . . . ?
C5 C2 C3 C1 0.0 . . . . ?
C5 C2 C3 F6 -179.2(19) . . . . ?
C3 C1 C4 C7 0.0 . . . . ?
C5A C7A C4A C1A 0.0 . . . . ?
C7A C5A C2A C3A 0.0 . . . . ?
C7A C4A C1A C3A 0.0 . . . . ?
C4A C1A C3A C2A 0.0 . . . . ?
C4A C1A C3A F6A -178(2) . . . . ?
C1A C3A C2A C5A 0.0 . . . . ?
C2A C5A C7A C4A 0.0 . . . . ?
F6A C3A C2A C5A 178(3) . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C12 C13 C8 C9 0.0 . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
F14 C11 C12 C13 179.9(14) . . . . ?
F14 C11 C10 C9 -179.9(17) . . . . ?
C11A C10A C9A C8A 0.0 . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C10A C9A C8A C13A 0.0 . . . . ?
C9A C8A C13A C12A 0.0 . . . . ?
C8A C13A C12A C11A 0.0 . . . . ?
C12A C11A C10A C9A 0.0 . . . . ?
F14A C11A C10A C9A -167(4) . . . . ?
F14A C11A C12A C13A 169(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.743(6)
2 0.257(6)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fin2
_database_code_depnum_ccdc_archive 'CCDC 2379884'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2024-08-26 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;
_audit_creation_date             2024-08-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C38 H30 Cl2 Ga N4 P2), 2(Cl4 Ga), C6 H5 F'
_chemical_formula_sum            'C82 H65 Cl12 F Ga4 N8 P4'
_chemical_formula_weight         2009.58
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'
Ga Ga -1.2846 0.7763 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.4641(12)
_cell_length_b                   17.7994(11)
_cell_length_c                   17.8166(10)
_cell_angle_alpha                79.202(4)
_cell_angle_beta                 62.982(4)
_cell_angle_gamma                61.288(4)
_cell_volume                     4323.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5834
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      67.95
_cell_measurement_theta_min      3.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.942
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6582
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1226 before and 0.0958 after correction.
The Ratio of minimum to maximum transmission is 0.8740.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1602
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            143281
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         2.786
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9478
_reflns_number_total             15249
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     988
_refine_ls_number_reflns         15249
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.069
_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)+(0.1029P)²+0.0259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1983
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C031 \\sim C033 \\sim C02Z \\sim C02Y \\sim F1 \\sim C030 \\sim C032: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3.a Aromatic/amide H refined with riding coordinates:
 C017(H017), C018(H018), C019(H019), C01B(H01B), C01C(H01C), C01D(H01D),
 C01E(H01E), C01F(H01F), C01G(H01G), C01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W),
 C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021), C022(H022),
 C023(H023), C024(H024), C025(H025), C026(H026), C027(H027), C028(H028),
 C029(H029), C02A(H02A), C02B(H02B), C02C(H02C), C02D(H02D), C02E(H02E),
 C02F(H02F), C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K),
 C02L(H02L), C02M(H02M), C02N(H02N), C02O(H02O), C02P(H02P), C02Q(H02Q),
 C02R(H02R), C02S(H02S), C02T(H02T), C02U(H02U), C02V(H02V), C02X(H02X),
 C031(H031), C033(H033), C02Z(H02Z), C030(H030), C032(H032)
3.b Fitted hexagon refined as free rotating group:
 C031(C033,C02Z,C02Y,C030,C032)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ga01 Ga 0.55001(6) 0.38475(5) 0.27291(4) 0.03485(19) Uani 1 1 d . . . . .
Ga02 Ga -0.01824(7) 0.72434(5) 0.60411(5) 0.0440(2) Uani 1 1 d . . . . .
Ga03 Ga 0.93088(6) 0.26568(6) -0.05351(5) 0.0467(2) Uani 1 1 d . . . . .
Ga04 Ga -0.43028(7) 1.05834(6) 0.67746(6) 0.0522(2) Uani 1 1 d . . . . .
P005 P 0.52419(13) 0.24198(10) 0.20663(10) 0.0365(4) Uani 1 1 d . . . . .
Cl06 Cl 0.67128(13) 0.31605(11) 0.30410(10) 0.0474(4) Uani 1 1 d . . . . .
P007 P -0.00622(12) 0.80387(10) 0.42312(10) 0.0358(3) Uani 1 1 d . . . . .
P008 P 0.55396(13) 0.55962(10) 0.18205(10) 0.0364(4) Uani 1 1 d . . . . .
Cl09 Cl 0.41607(13) 0.44068(11) 0.38222(10) 0.0501(4) Uani 1 1 d . . . . .
P00A P -0.05864(13) 0.81242(10) 0.77105(10) 0.0377(4) Uani 1 1 d . . . . .
Cl0B Cl 0.81543(14) 0.29147(12) 0.07226(11) 0.0541(4) Uani 1 1 d . . . . .
Cl0C Cl 0.89002(15) 0.36118(14) -0.14186(13) 0.0624(5) Uani 1 1 d . . . . .
Cl0D Cl -0.32320(16) 0.93129(13) 0.68737(13) 0.0645(5) Uani 1 1 d . . . . .
Cl0E Cl 0.97115(18) 0.14072(14) -0.09853(13) 0.0740(6) Uani 1 1 d . . . . .
Cl0F Cl -0.52492(16) 1.04268(16) 0.64189(14) 0.0720(6) Uani 1 1 d . . . . .
Cl0G Cl 1.05264(17) 0.26453(18) -0.04814(15) 0.0772(7) Uani 1 1 d . . . . .
Cl0H Cl -0.36480(18) 1.12773(15) 0.57834(16) 0.0735(6) Uani 1 1 d . . . . .
Cl0I Cl -0.1220(2) 0.67680(16) 0.63957(14) 0.0830(8) Uani 1 1 d . . . . .
Cl0J Cl 0.1269(2) 0.62887(15) 0.56915(14) 0.0915(9) Uani 1 1 d . . . . .
Cl0K Cl -0.5038(2) 1.12806(19) 0.79744(17) 0.1047(10) Uani 1 1 d . . . . .
N00L N 0.5688(4) 0.4611(3) 0.1789(3) 0.0352(11) Uani 1 1 d . . . . .
N00M N -0.0559(4) 0.8142(3) 0.6766(3) 0.0375(12) Uani 1 1 d . . . . .
N00N N 0.5468(4) 0.3237(3) 0.1967(3) 0.0363(11) Uani 1 1 d . . . . .
N00O N -0.0805(4) 0.8952(3) 0.6412(3) 0.0366(11) Uani 1 1 d . . . . .
N00P N 0.5686(4) 0.3563(3) 0.1149(3) 0.0360(11) Uani 1 1 d . . . . .
N00Q N -0.0358(4) 0.8147(3) 0.5239(3) 0.0369(12) Uani 1 1 d . . . . .
N00R N 0.6139(4) 0.4914(4) -0.0365(3) 0.0434(13) Uani 1 1 d . . . . .
N00S N -0.1050(4) 1.0336(4) 0.4866(4) 0.0462(13) Uani 1 1 d . . . . .
C00T C 0.0504(5) 0.6915(4) 0.4002(4) 0.0379(14) Uani 1 1 d . . . . .
C00U C -0.0672(5) 0.8906(4) 0.5637(4) 0.0358(13) Uani 1 1 d . . . . .
C00V C 0.5777(5) 0.4252(4) 0.1105(4) 0.0360(13) Uani 1 1 d . . . . .
C00W C 0.6300(5) 0.1453(4) 0.1581(4) 0.0389(14) Uani 1 1 d . . . . .
C00X C 0.0801(5) 0.8435(4) 0.3601(4) 0.0392(14) Uani 1 1 d . . . . .
C00Y C 0.4642(5) 0.6318(4) 0.1466(4) 0.0418(15) Uani 1 1 d . . . . .
C00Z C 0.4397(5) 0.2669(4) 0.1630(4) 0.0410(15) Uani 1 1 d . . . . .
C010 C -0.1775(5) 0.8624(4) 0.8533(4) 0.0409(15) Uani 1 1 d . . . . .
C011 C 0.4735(5) 0.2239(4) 0.3162(4) 0.0419(15) Uani 1 1 d . . . . .
C012 C -0.1077(5) 0.8537(4) 0.3982(4) 0.0367(14) Uani 1 1 d . . . . .
C013 C 0.5971(5) 0.4620(4) 0.0286(4) 0.0359(13) Uani 1 1 d . . . . .
C014 C 0.6620(5) 0.5714(4) 0.1227(4) 0.0380(14) Uani 1 1 d . . . . .
C015 C -0.0064(5) 0.7014(4) 0.7916(4) 0.0418(15) Uani 1 1 d . . . . .
C016 C -0.0890(5) 0.9711(4) 0.5210(4) 0.0372(14) Uani 1 1 d . . . . .
C017 C 0.5311(6) 0.1918(4) 0.3600(4) 0.0452(16) Uani 1 1 d . . . . .
H017 H 0.596703 0.180980 0.332330 0.054 Uiso 1 1 calc R U . . .
C018 C -0.2498(5) 0.9344(4) 0.8377(5) 0.0461(16) Uani 1 1 d . . . . .
H018 H -0.237358 0.954016 0.781899 0.055 Uiso 1 1 calc R U . . .
C019 C 0.7420(5) 0.5127(4) 0.0588(4) 0.0418(15) Uani 1 1 d . . . . .
H019 H 0.739545 0.464864 0.045544 0.050 Uiso 1 1 calc R U . . .
C01A C 0.0106(5) 0.8602(4) 0.7718(4) 0.0425(15) Uani 1 1 d . . . . .
C01B C 0.6286(6) 0.0666(4) 0.1857(4) 0.0448(16) Uani 1 1 d . . . . .
H01B H 0.572506 0.065652 0.230862 0.054 Uiso 1 1 calc R U . . .
C01C C 0.3777(6) 0.2378(5) 0.3578(4) 0.0500(17) Uani 1 1 d . . . . .
H01C H 0.337858 0.260510 0.328401 0.060 Uiso 1 1 calc R U . . .
C01D C 0.7132(5) 0.1460(4) 0.0920(4) 0.0458(16) Uani 1 1 d . . . . .
H01D H 0.715290 0.198762 0.072798 0.055 Uiso 1 1 calc R U . . .
C01E C -0.0941(5) 0.8387(5) 0.3175(5) 0.0462(16) Uani 1 1 d . . . . .
H01E H -0.032324 0.800918 0.277939 0.055 Uiso 1 1 calc R U . . .
C01F C -0.1981(5) 0.9083(4) 0.4561(4) 0.0458(16) Uani 1 1 d . . . . .
H01F H -0.207445 0.917314 0.511175 0.055 Uiso 1 1 calc R U . . .
C01G C 0.0805(5) 0.8696(5) 0.6956(5) 0.0470(16) Uani 1 1 d . . . . .
H01G H 0.088620 0.853637 0.643508 0.056 Uiso 1 1 calc R U . . .
C01H C 0.5147(6) 0.5840(4) 0.2906(4) 0.0446(16) Uani 1 1 d . . . . .
C01I C 0.8253(6) 0.5227(5) 0.0142(5) 0.0500(17) Uani 1 1 d . . . . .
H01I H 0.878800 0.483284 -0.030492 0.060 Uiso 1 1 calc R U . . .
C01J C -0.0546(5) 0.6538(4) 0.8004(4) 0.0456(16) Uani 1 1 d . . . . .
H01J H -0.116193 0.681860 0.799547 0.055 Uiso 1 1 calc R U . . .
C01K C 0.5807(6) 0.5409(5) 0.3249(5) 0.0534(19) Uani 1 1 d . . . . .
H01K H 0.645337 0.501845 0.291360 0.064 Uiso 1 1 calc R U . . .
C01L C 0.1488(6) 0.6448(4) 0.3631(5) 0.0515(18) Uani 1 1 d . . . . .
H01L H 0.187791 0.673232 0.347230 0.062 Uiso 1 1 calc R U . . .
C01M C -0.3391(6) 0.9774(5) 0.9025(5) 0.0509(17) Uani 1 1 d . . . . .
H01M H -0.387891 1.026733 0.891519 0.061 Uiso 1 1 calc R U . . .
C01N C 0.2254(6) 0.8468(5) 0.3344(5) 0.0525(18) Uani 1 1 d . . . . .
H01N H 0.274703 0.834388 0.351066 0.063 Uiso 1 1 calc R U . . .
C01O C 0.6670(6) 0.6398(5) 0.1426(5) 0.0505(18) Uani 1 1 d . . . . .
H01O H 0.613580 0.679960 0.186705 0.061 Uiso 1 1 calc R U . . .
C01P C 0.1510(6) 0.8256(4) 0.3858(5) 0.0491(17) Uani 1 1 d . . . . .
H01P H 0.148706 0.799142 0.437783 0.059 Uiso 1 1 calc R U . . .
C01Q C 0.0811(6) 0.8851(4) 0.2864(5) 0.0495(17) Uani 1 1 d . . . . .
H01Q H 0.031204 0.898885 0.270030 0.059 Uiso 1 1 calc R U . . .
C01R C -0.0069(6) 0.6492(5) 0.4208(5) 0.0494(17) Uani 1 1 d . . . . .
H01R H -0.075212 0.680409 0.444608 0.059 Uiso 1 1 calc R U . . .
C01S C -0.2745(5) 0.9496(5) 0.4338(5) 0.0544(18) Uani 1 1 d . . . . .
H01S H -0.336496 0.986976 0.473385 0.065 Uiso 1 1 calc R U . . .
C01T C 0.3747(6) 0.3521(5) 0.1613(5) 0.0504(17) Uani 1 1 d . . . . .
H01T H 0.375404 0.397362 0.181684 0.061 Uiso 1 1 calc R U . . .
C01U C 0.7900(6) -0.0083(5) 0.0831(5) 0.059(2) Uani 1 1 d . . . . .
H01U H 0.844802 -0.061047 0.057849 0.071 Uiso 1 1 calc R U . . .
C01V C -0.3578(6) 0.9483(5) 0.9846(5) 0.0520(18) Uani 1 1 d . . . . .
H01V H -0.418896 0.978446 1.029600 0.062 Uiso 1 1 calc R U . . .
C01W C 0.3814(5) 0.6194(4) 0.1734(5) 0.0497(17) Uani 1 1 d . . . . .
H01W H 0.375388 0.573546 0.208582 0.060 Uiso 1 1 calc R U . . .
C01X C -0.2877(6) 0.8759(5) 1.0001(5) 0.0537(18) Uani 1 1 d . . . . .
H01X H -0.301212 0.855035 1.055522 0.064 Uiso 1 1 calc R U . . .
C01Y C 0.3407(6) 0.2184(6) 0.4419(5) 0.062(2) Uani 1 1 d . . . . .
H01Y H 0.275793 0.227362 0.469730 0.074 Uiso 1 1 calc R U . . .
C01Z C -0.1974(6) 0.8332(5) 0.9352(4) 0.0488(17) Uani 1 1 d . . . . .
H01Z H -0.148879 0.783918 0.946439 0.059 Uiso 1 1 calc R U . . .
C020 C 0.3094(6) 0.6743(5) 0.1481(5) 0.0575(19) Uani 1 1 d . . . . .
H020 H 0.253485 0.666578 0.166416 0.069 Uiso 1 1 calc R U . . .
C021 C 0.5494(7) 0.5564(5) 0.4115(5) 0.059(2) Uani 1 1 d . . . . .
H021 H 0.592700 0.526687 0.437297 0.071 Uiso 1 1 calc R U . . .
C022 C 0.2280(6) 0.8855(5) 0.2596(5) 0.0543(19) Uani 1 1 d . . . . .
H022 H 0.280243 0.897936 0.223577 0.065 Uiso 1 1 calc R U . . .
C023 C -0.0136(6) 0.5676(5) 0.8103(5) 0.059(2) Uani 1 1 d . . . . .
H023 H -0.046014 0.535495 0.815005 0.071 Uiso 1 1 calc R U . . .
C024 C 0.8289(6) 0.5908(5) 0.0361(5) 0.056(2) Uani 1 1 d . . . . .
H024 H 0.886504 0.596992 0.007690 0.067 Uiso 1 1 calc R U . . .
C025 C 0.0826(5) 0.6601(5) 0.7956(5) 0.0507(17) Uani 1 1 d . . . . .
H025 H 0.115870 0.691659 0.790034 0.061 Uiso 1 1 calc R U . . .
C026 C -0.0031(6) 0.8856(5) 0.8475(5) 0.0514(18) Uani 1 1 d . . . . .
H026 H -0.051420 0.880248 0.898901 0.062 Uiso 1 1 calc R U . . .
C027 C 0.4717(6) 0.6985(5) 0.0949(4) 0.0534(18) Uani 1 1 d . . . . .
H027 H 0.526969 0.707334 0.076476 0.064 Uiso 1 1 calc R U . . .
C028 C 0.4379(6) 0.2001(5) 0.1346(5) 0.0538(18) Uani 1 1 d . . . . .
H028 H 0.481918 0.142363 0.136859 0.065 Uiso 1 1 calc R U . . .
C029 C 0.4907(6) 0.1759(5) 0.4452(5) 0.057(2) Uani 1 1 d . . . . .
H029 H 0.527939 0.157345 0.476699 0.068 Uiso 1 1 calc R U . . .
C02A C -0.2602(6) 0.9362(5) 0.3533(5) 0.0536(19) Uani 1 1 d . . . . .
H02A H -0.312103 0.966411 0.337158 0.064 Uiso 1 1 calc R U . . .
C02B C 0.1376(6) 0.9022(5) 0.6968(5) 0.0556(19) Uani 1 1 d . . . . .
H02B H 0.186187 0.907658 0.645718 0.067 Uiso 1 1 calc R U . . .
C02C C 0.3185(6) 0.7398(6) 0.0968(5) 0.064(2) Uani 1 1 d . . . . .
H02C H 0.268658 0.777061 0.079671 0.077 Uiso 1 1 calc R U . . .
C02D C 0.7509(7) 0.6495(5) 0.0979(5) 0.059(2) Uani 1 1 d . . . . .
H02D H 0.753698 0.697418 0.110512 0.071 Uiso 1 1 calc R U . . .
C02E C 0.1358(6) 0.5149(5) 0.3703(6) 0.062(2) Uani 1 1 d . . . . .
H02E H 0.164658 0.454691 0.360670 0.074 Uiso 1 1 calc R U . . .
C02F C 0.1548(6) 0.9065(5) 0.2368(5) 0.0564(19) Uani 1 1 d . . . . .
H02F H 0.155222 0.935891 0.186355 0.068 Uiso 1 1 calc R U . . .
C02G C 0.0759(7) 0.5263(5) 0.8133(5) 0.064(2) Uani 1 1 d . . . . .
H02G H 0.104954 0.466085 0.819335 0.077 Uiso 1 1 calc R U . . .
C02H C 0.0381(7) 0.5610(5) 0.4059(6) 0.062(2) Uani 1 1 d . . . . .
H02H H -0.000324 0.532133 0.420842 0.074 Uiso 1 1 calc R U . . .
C02I C 0.7080(6) -0.0089(4) 0.1479(5) 0.0540(19) Uani 1 1 d . . . . .
H02I H 0.706251 -0.061957 0.166508 0.065 Uiso 1 1 calc R U . . .
C02J C 0.3079(6) 0.3057(6) 0.1004(5) 0.058(2) Uani 1 1 d . . . . .
H02J H 0.263053 0.319895 0.077650 0.069 Uiso 1 1 calc R U . . .
C02K C 0.0538(6) 0.9189(5) 0.8485(5) 0.059(2) Uani 1 1 d . . . . .
H02K H 0.044761 0.935862 0.900524 0.070 Uiso 1 1 calc R U . . .
C02L C 0.3093(6) 0.3691(6) 0.1294(5) 0.059(2) Uani 1 1 d . . . . .
H02L H 0.264618 0.426815 0.127916 0.071 Uiso 1 1 calc R U . . .
C02M C -0.1710(6) 0.8792(5) 0.2961(5) 0.0544(19) Uani 1 1 d . . . . .
H02M H -0.162809 0.868095 0.242151 0.065 Uiso 1 1 calc R U . . .
C02N C 0.1229(6) 0.9273(5) 0.7746(5) 0.0551(19) Uani 1 1 d . . . . .
H02N H 0.161509 0.950263 0.775710 0.066 Uiso 1 1 calc R U . . .
C02O C 0.7934(6) 0.0681(5) 0.0543(5) 0.0570(19) Uani 1 1 d . . . . .
H02O H 0.850118 0.067858 0.008990 0.068 Uiso 1 1 calc R U . . .
C02P C 0.4212(7) 0.6427(5) 0.3392(5) 0.059(2) Uani 1 1 d . . . . .
H02P H 0.376873 0.673378 0.314580 0.071 Uiso 1 1 calc R U . . .
C02Q C 0.3962(7) 0.1870(6) 0.4846(5) 0.064(2) Uani 1 1 d . . . . .
H02Q H 0.370785 0.172306 0.541780 0.077 Uiso 1 1 calc R U . . .
C02R C 0.3707(7) 0.2186(6) 0.1026(6) 0.064(2) Uani 1 1 d . . . . .
H02R H 0.367706 0.174298 0.083309 0.076 Uiso 1 1 calc R U . . .
C02S C 0.3928(8) 0.6564(6) 0.4231(5) 0.071(3) Uani 1 1 d . . . . .
H02S H 0.328282 0.695389 0.456836 0.085 Uiso 1 1 calc R U . . .
C02T C 0.1932(6) 0.5555(5) 0.3482(6) 0.060(2) Uani 1 1 d . . . . .
H02T H 0.261449 0.523743 0.323436 0.072 Uiso 1 1 calc R U . . .
C02U C 0.1219(6) 0.5735(5) 0.8076(5) 0.062(2) Uani 1 1 d . . . . .
H02U H 0.181617 0.545641 0.812074 0.075 Uiso 1 1 calc R U . . .
C02V C 0.3985(7) 0.7530(5) 0.0695(5) 0.067(2) Uani 1 1 d . . . . .
H02V H 0.403756 0.798802 0.033682 0.080 Uiso 1 1 calc R U . . .
F1 F 0.7233(8) 0.7828(5) 0.2246(5) 0.160(4) Uani 1 1 d . U . . .
C02X C 0.4567(8) 0.6143(6) 0.4578(5) 0.071(3) Uani 1 1 d . . . . .
H02X H 0.436539 0.625387 0.515554 0.086 Uiso 1 1 calc R U . . .
C031 C 0.7962(8) 0.6017(5) 0.3894(5) 0.125(4) Uani 1 1 d G U . . .
H031 H 0.815973 0.559736 0.427010 0.150 Uiso 1 1 calc R U . . .
C033 C 0.8612(5) 0.6277(5) 0.3256(5) 0.117(3) Uani 1 1 d G U . . .
H033 H 0.925554 0.603505 0.319675 0.140 Uiso 1 1 calc R U . . .
C02Z C 0.8322(6) 0.6891(5) 0.2705(4) 0.095(3) Uani 1 1 d G U . . .
H02Z H 0.876734 0.706871 0.226938 0.113 Uiso 1 1 calc R U . . .
C02Y C 0.7382(7) 0.7245(4) 0.2792(4) 0.090(3) Uani 1 1 d G U . . .
C030 C 0.6731(5) 0.6985(5) 0.3429(5) 0.107(3) Uani 1 1 d G U . . .
H030 H 0.608754 0.722702 0.348870 0.128 Uiso 1 1 calc R U . . .
C032 C 0.7021(7) 0.6371(5) 0.3980(4) 0.113(3) Uani 1 1 d G U . . .
H032 H 0.657571 0.619336 0.441608 0.135 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ga01 Cl06 2.1485(18) . ?
Ga01 Cl09 2.1461(18) . ?
Ga01 N00L 1.959(5) . ?
Ga01 N00N 1.925(5) . ?
Ga02 Cl0I 2.152(2) . ?
Ga02 Cl0J 2.127(3) . ?
Ga02 N00M 1.911(5) . ?
Ga02 N00Q 1.946(5) . ?
Ga03 Cl0B 2.165(2) . ?
Ga03 Cl0C 2.175(2) . ?
Ga03 Cl0E 2.177(2) . ?
Ga03 Cl0G 2.162(2) . ?
Ga04 Cl0D 2.175(2) . ?
Ga04 Cl0F 2.161(2) . ?
Ga04 Cl0H 2.158(2) . ?
Ga04 Cl0K 2.174(3) . ?
P005 N00N 1.642(5) . ?
P005 C00W 1.782(7) . ?
P005 C00Z 1.807(6) . ?
P005 C011 1.779(6) . ?
P007 N00Q 1.649(5) . ?
P007 C00T 1.785(6) . ?
P007 C00X 1.795(7) . ?
P007 C012 1.785(6) . ?
P008 N00L 1.653(5) . ?
P008 C00Y 1.780(7) . ?
P008 C014 1.790(7) . ?
P008 C01H 1.796(7) . ?
P00A N00M 1.656(5) . ?
P00A C010 1.789(7) . ?
P00A C015 1.780(7) . ?
P00A C01A 1.786(7) . ?
N00L C00V 1.394(8) . ?
N00M N00O 1.404(7) . ?
N00N N00P 1.414(7) . ?
N00O C00U 1.303(8) . ?
N00P C00V 1.293(8) . ?
N00Q C00U 1.387(8) . ?
N00R C013 1.147(8) . ?
N00S C016 1.138(8) . ?
C00T C01L 1.373(10) . ?
C00T C01R 1.411(9) . ?
C00U C016 1.452(9) . ?
C00V C013 1.442(8) . ?
C00W C01B 1.402(9) . ?
C00W C01D 1.398(10) . ?
C00X C01P 1.387(10) . ?
C00X C01Q 1.377(10) . ?
C00Y C01W 1.417(10) . ?
C00Y C027 1.380(9) . ?
C00Z C01T 1.397(10) . ?
C00Z C028 1.394(10) . ?
C010 C018 1.395(10) . ?
C010 C01Z 1.395(10) . ?
C011 C017 1.394(9) . ?
C011 C01C 1.398(10) . ?
C012 C01E 1.401(9) . ?
C012 C01F 1.386(10) . ?
C014 C019 1.391(10) . ?
C014 C01O 1.383(9) . ?
C015 C01J 1.402(10) . ?
C015 C025 1.396(10) . ?
C017 H017 0.9500 . ?
C017 C029 1.392(10) . ?
C018 H018 0.9500 . ?
C018 C01M 1.379(10) . ?
C019 H019 0.9500 . ?
C019 C01I 1.387(10) . ?
C01A C01G 1.402(10) . ?
C01A C026 1.385(10) . ?
C01B H01B 0.9500 . ?
C01B C02I 1.373(10) . ?
C01C H01C 0.9500 . ?
C01C C01Y 1.387(10) . ?
C01D H01D 0.9500 . ?
C01D C02O 1.402(10) . ?
C01E H01E 0.9500 . ?
C01E C02M 1.379(10) . ?
C01F H01F 0.9500 . ?
C01F C01S 1.382(10) . ?
C01G H01G 0.9500 . ?
C01G C02B 1.382(10) . ?
C01H C01K 1.381(11) . ?
C01H C02P 1.387(11) . ?
C01I H01I 0.9500 . ?
C01I C024 1.378(11) . ?
C01J H01J 0.9500 . ?
C01J C023 1.363(10) . ?
C01K H01K 0.9500 . ?
C01K C021 1.415(11) . ?
C01L H01L 0.9500 . ?
C01L C02T 1.408(10) . ?
C01M H01M 0.9500 . ?
C01M C01V 1.400(11) . ?
C01N H01N 0.9500 . ?
C01N C01P 1.389(10) . ?
C01N C022 1.373(11) . ?
C01O H01O 0.9500 . ?
C01O C02D 1.393(11) . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01Q C02F 1.377(10) . ?
C01R H01R 0.9500 . ?
C01R C02H 1.390(11) . ?
C01S H01S 0.9500 . ?
C01S C02A 1.386(11) . ?
C01T H01T 0.9500 . ?
C01T C02L 1.383(10) . ?
C01U H01U 0.9500 . ?
C01U C02I 1.375(12) . ?
C01U C02O 1.381(11) . ?
C01V H01V 0.9500 . ?
C01V C01X 1.377(11) . ?
C01W H01W 0.9500 . ?
C01W C020 1.381(11) . ?
C01X H01X 0.9500 . ?
C01X C01Z 1.387(11) . ?
C01Y H01Y 0.9500 . ?
C01Y C02Q 1.349(12) . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C020 C02C 1.366(12) . ?
C021 H021 0.9500 . ?
C021 C02X 1.366(13) . ?
C022 H022 0.9500 . ?
C022 C02F 1.376(11) . ?
C023 H023 0.9500 . ?
C023 C02G 1.394(12) . ?
C024 H024 0.9500 . ?
C024 C02D 1.365(12) . ?
C025 H025 0.9500 . ?
C025 C02U 1.374(11) . ?
C026 H026 0.9500 . ?
C026 C02K 1.386(10) . ?
C027 H027 0.9500 . ?
C027 C02V 1.397(11) . ?
C028 H028 0.9500 . ?
C028 C02R 1.405(10) . ?
C029 H029 0.9500 . ?
C029 C02Q 1.394(12) . ?
C02A H02A 0.9500 . ?
C02A C02M 1.386(11) . ?
C02B H02B 0.9500 . ?
C02B C02N 1.409(11) . ?
C02C H02C 0.9500 . ?
C02C C02V 1.377(13) . ?
C02D H02D 0.9500 . ?
C02E H02E 0.9500 . ?
C02E C02H 1.362(12) . ?
C02E C02T 1.384(11) . ?
C02F H02F 0.9500 . ?
C02G H02G 0.9500 . ?
C02G C02U 1.380(12) . ?
C02H H02H 0.9500 . ?
C02I H02I 0.9500 . ?
C02J H02J 0.9500 . ?
C02J C02L 1.341(12) . ?
C02J C02R 1.410(12) . ?
C02K H02K 0.9500 . ?
C02K C02N 1.366(12) . ?
C02L H02L 0.9500 . ?
C02M H02M 0.9500 . ?
C02N H02N 0.9500 . ?
C02O H02O 0.9500 . ?
C02P H02P 0.9500 . ?
C02P C02S 1.372(11) . ?
C02Q H02Q 0.9500 . ?
C02R H02R 0.9500 . ?
C02S H02S 0.9500 . ?
C02S C02X 1.356(14) . ?
C02T H02T 0.9500 . ?
C02U H02U 0.9500 . ?
C02V H02V 0.9500 . ?
F1 C02Y 1.297(9) . ?
C02X H02X 0.9500 . ?
C031 H031 0.9500 . ?
C031 C033 1.3900 . ?
C031 C032 1.3900 . ?
C033 H033 0.9500 . ?
C033 C02Z 1.3900 . ?
C02Z H02Z 0.9500 . ?
C02Z C02Y 1.3900 . ?
C02Y C030 1.3900 . ?
C030 H030 0.9500 . ?
C030 C032 1.3900 . ?
C032 H032 0.9500 . ?

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
Cl09 Ga01 Cl06 112.45(7) . . ?
N00L Ga01 Cl06 114.01(17) . . ?
N00L Ga01 Cl09 115.24(16) . . ?
N00N Ga01 Cl06 114.86(17) . . ?
N00N Ga01 Cl09 113.65(17) . . ?
N00N Ga01 N00L 83.8(2) . . ?
Cl0J Ga02 Cl0I 115.37(13) . . ?
N00M Ga02 Cl0I 115.02(18) . . ?
N00M Ga02 Cl0J 113.63(19) . . ?
N00M Ga02 N00Q 84.0(2) . . ?
N00Q Ga02 Cl0I 110.68(18) . . ?
N00Q Ga02 Cl0J 114.29(18) . . ?
Cl0B Ga03 Cl0C 112.72(9) . . ?
Cl0B Ga03 Cl0E 108.28(8) . . ?
Cl0C Ga03 Cl0E 108.81(9) . . ?
Cl0G Ga03 Cl0B 108.91(9) . . ?
Cl0G Ga03 Cl0C 108.28(9) . . ?
Cl0G Ga03 Cl0E 109.82(11) . . ?
Cl0F Ga04 Cl0D 107.82(10) . . ?
Cl0F Ga04 Cl0K 113.65(12) . . ?
Cl0H Ga04 Cl0D 111.48(10) . . ?
Cl0H Ga04 Cl0F 106.27(9) . . ?
Cl0H Ga04 Cl0K 109.51(13) . . ?
Cl0K Ga04 Cl0D 108.14(9) . . ?
N00N P005 C00W 112.9(3) . . ?
N00N P005 C00Z 109.6(3) . . ?
N00N P005 C011 107.5(3) . . ?
C00W P005 C00Z 110.0(3) . . ?
C011 P005 C00W 106.8(3) . . ?
C011 P005 C00Z 110.0(3) . . ?
N00Q P007 C00T 106.3(3) . . ?
N00Q P007 C00X 109.9(3) . . ?
N00Q P007 C012 113.1(3) . . ?
C00T P007 C00X 108.1(3) . . ?
C012 P007 C00T 108.2(3) . . ?
C012 P007 C00X 111.1(3) . . ?
N00L P008 C00Y 109.5(3) . . ?
N00L P008 C014 114.1(3) . . ?
N00L P008 C01H 105.9(3) . . ?
C00Y P008 C014 109.8(3) . . ?
C00Y P008 C01H 110.3(3) . . ?
C014 P008 C01H 107.2(3) . . ?
N00M P00A C010 113.9(3) . . ?
N00M P00A C015 104.3(3) . . ?
N00M P00A C01A 111.6(3) . . ?
C015 P00A C010 107.8(3) . . ?
C015 P00A C01A 110.0(3) . . ?
C01A P00A C010 109.0(3) . . ?
P008 N00L Ga01 127.7(3) . . ?
C00V N00L Ga01 107.3(4) . . ?
C00V N00L P008 123.8(4) . . ?
P00A N00M Ga02 131.4(3) . . ?
N00O N00M Ga02 113.8(4) . . ?
N00O N00M P00A 114.7(4) . . ?
P005 N00N Ga01 133.6(3) . . ?
N00P N00N Ga01 113.0(3) . . ?
N00P N00N P005 113.3(4) . . ?
C00U N00O N00M 111.5(5) . . ?
C00V N00P N00N 112.2(5) . . ?
P007 N00Q Ga02 127.5(3) . . ?
C00U N00Q Ga02 107.5(4) . . ?
C00U N00Q P007 124.6(4) . . ?
C01L C00T P007 121.5(5) . . ?
C01L C00T C01R 118.9(6) . . ?
C01R C00T P007 119.6(5) . . ?
N00O C00U N00Q 123.1(5) . . ?
N00O C00U C016 115.6(5) . . ?
N00Q C00U C016 121.2(5) . . ?
N00L C00V C013 122.8(5) . . ?
N00P C00V N00L 123.1(5) . . ?
N00P C00V C013 114.0(5) . . ?
C01B C00W P005 118.9(5) . . ?
C01D C00W P005 121.7(5) . . ?
C01D C00W C01B 119.4(6) . . ?
C01P C00X P007 116.9(5) . . ?
C01Q C00X P007 122.4(5) . . ?
C01Q C00X C01P 120.6(6) . . ?
C01W C00Y P008 117.7(5) . . ?
C027 C00Y P008 123.2(6) . . ?
C027 C00Y C01W 119.1(7) . . ?
C01T C00Z P005 119.7(5) . . ?
C028 C00Z P005 119.2(5) . . ?
C028 C00Z C01T 121.1(6) . . ?
C018 C010 P00A 120.4(5) . . ?
C018 C010 C01Z 119.2(7) . . ?
C01Z C010 P00A 120.3(5) . . ?
C017 C011 P005 119.6(6) . . ?
C017 C011 C01C 119.7(6) . . ?
C01C C011 P005 120.6(5) . . ?
C01E C012 P007 118.7(5) . . ?
C01F C012 P007 121.1(5) . . ?
C01F C012 C01E 120.2(6) . . ?
N00R C013 C00V 178.7(7) . . ?
C019 C014 P008 122.3(5) . . ?
C01O C014 P008 118.8(6) . . ?
C01O C014 C019 118.8(6) . . ?
C01J C015 P00A 118.8(5) . . ?
C025 C015 P00A 121.8(5) . . ?
C025 C015 C01J 119.4(6) . . ?
N00S C016 C00U 179.1(9) . . ?
C011 C017 H017 120.6 . . ?
C029 C017 C011 118.7(7) . . ?
C029 C017 H017 120.6 . . ?
C010 C018 H018 119.8 . . ?
C01M C018 C010 120.5(7) . . ?
C01M C018 H018 119.8 . . ?
C014 C019 H019 119.3 . . ?
C01I C019 C014 121.3(6) . . ?
C01I C019 H019 119.3 . . ?
C01G C01A P00A 119.8(5) . . ?
C026 C01A P00A 120.0(5) . . ?
C026 C01A C01G 120.2(6) . . ?
C00W C01B H01B 119.9 . . ?
C02I C01B C00W 120.3(7) . . ?
C02I C01B H01B 119.9 . . ?
C011 C01C H01C 120.0 . . ?
C01Y C01C C011 120.0(7) . . ?
C01Y C01C H01C 120.0 . . ?
C00W C01D H01D 120.3 . . ?
C00W C01D C02O 119.4(7) . . ?
C02O C01D H01D 120.3 . . ?
C012 C01E H01E 120.3 . . ?
C02M C01E C012 119.5(7) . . ?
C02M C01E H01E 120.3 . . ?
C012 C01F H01F 120.0 . . ?
C01S C01F C012 120.0(7) . . ?
C01S C01F H01F 120.0 . . ?
C01A C01G H01G 120.2 . . ?
C02B C01G C01A 119.6(7) . . ?
C02B C01G H01G 120.2 . . ?
C01K C01H P008 117.5(6) . . ?
C01K C01H C02P 120.8(7) . . ?
C02P C01H P008 121.7(6) . . ?
C019 C01I H01I 120.7 . . ?
C024 C01I C019 118.7(7) . . ?
C024 C01I H01I 120.7 . . ?
C015 C01J H01J 119.8 . . ?
C023 C01J C015 120.4(7) . . ?
C023 C01J H01J 119.8 . . ?
C01H C01K H01K 120.9 . . ?
C01H C01K C021 118.1(8) . . ?
C021 C01K H01K 120.9 . . ?
C00T C01L H01L 119.3 . . ?
C00T C01L C02T 121.3(7) . . ?
C02T C01L H01L 119.3 . . ?
C018 C01M H01M 120.1 . . ?
C018 C01M C01V 119.8(7) . . ?
C01V C01M H01M 120.1 . . ?
C01P C01N H01N 119.9 . . ?
C022 C01N H01N 119.9 . . ?
C022 C01N C01P 120.2(7) . . ?
C014 C01O H01O 120.1 . . ?
C014 C01O C02D 119.7(7) . . ?
C02D C01O H01O 120.1 . . ?
C00X C01P C01N 119.1(7) . . ?
C00X C01P H01P 120.5 . . ?
C01N C01P H01P 120.5 . . ?
C00X C01Q H01Q 120.3 . . ?
C02F C01Q C00X 119.5(7) . . ?
C02F C01Q H01Q 120.3 . . ?
C00T C01R H01R 120.5 . . ?
C02H C01R C00T 118.9(7) . . ?
C02H C01R H01R 120.5 . . ?
C01F C01S H01S 120.2 . . ?
C01F C01S C02A 119.7(7) . . ?
C02A C01S H01S 120.2 . . ?
C00Z C01T H01T 120.8 . . ?
C02L C01T C00Z 118.4(7) . . ?
C02L C01T H01T 120.8 . . ?
C02I C01U H01U 119.7 . . ?
C02I C01U C02O 120.7(7) . . ?
C02O C01U H01U 119.7 . . ?
C01M C01V H01V 120.0 . . ?
C01X C01V C01M 120.0(7) . . ?
C01X C01V H01V 120.0 . . ?
C00Y C01W H01W 120.1 . . ?
C020 C01W C00Y 119.8(7) . . ?
C020 C01W H01W 120.1 . . ?
C01V C01X H01X 119.9 . . ?
C01V C01X C01Z 120.2(7) . . ?
C01Z C01X H01X 119.9 . . ?
C01C C01Y H01Y 119.7 . . ?
C02Q C01Y C01C 120.6(8) . . ?
C02Q C01Y H01Y 119.7 . . ?
C010 C01Z H01Z 119.9 . . ?
C01X C01Z C010 120.3(7) . . ?
C01X C01Z H01Z 119.9 . . ?
C01W C020 H020 120.0 . . ?
C02C C020 C01W 120.0(8) . . ?
C02C C020 H020 120.0 . . ?
C01K C021 H021 120.2 . . ?
C02X C021 C01K 119.7(8) . . ?
C02X C021 H021 120.2 . . ?
C01N C022 H022 120.0 . . ?
C01N C022 C02F 120.1(7) . . ?
C02F C022 H022 120.0 . . ?
C01J C023 H023 120.0 . . ?
C01J C023 C02G 120.1(8) . . ?
C02G C023 H023 120.0 . . ?
C01I C024 H024 119.6 . . ?
C02D C024 C01I 120.8(7) . . ?
C02D C024 H024 119.6 . . ?
C015 C025 H025 120.2 . . ?
C02U C025 C015 119.6(7) . . ?
C02U C025 H025 120.2 . . ?
C01A C026 H026 120.0 . . ?
C01A C026 C02K 120.0(7) . . ?
C02K C026 H026 120.0 . . ?
C00Y C027 H027 119.8 . . ?
C00Y C027 C02V 120.3(8) . . ?
C02V C027 H027 119.8 . . ?
C00Z C028 H028 120.2 . . ?
C00Z C028 C02R 119.7(7) . . ?
C02R C028 H028 120.2 . . ?
C017 C029 H029 119.7 . . ?
C017 C029 C02Q 120.6(7) . . ?
C02Q C029 H029 119.7 . . ?
C01S C02A H02A 119.7 . . ?
C01S C02A C02M 120.6(7) . . ?
C02M C02A H02A 119.7 . . ?
C01G C02B H02B 120.3 . . ?
C01G C02B C02N 119.3(7) . . ?
C02N C02B H02B 120.3 . . ?
C020 C02C H02C 119.3 . . ?
C020 C02C C02V 121.4(8) . . ?
C02V C02C H02C 119.3 . . ?
C01O C02D H02D 119.7 . . ?
C024 C02D C01O 120.5(7) . . ?
C024 C02D H02D 119.7 . . ?
C02H C02E H02E 119.9 . . ?
C02H C02E C02T 120.1(7) . . ?
C02T C02E H02E 119.9 . . ?
C01Q C02F H02F 119.7 . . ?
C022 C02F C01Q 120.5(7) . . ?
C022 C02F H02F 119.7 . . ?
C023 C02G H02G 120.2 . . ?
C02U C02G C023 119.7(7) . . ?
C02U C02G H02G 120.2 . . ?
C01R C02H H02H 119.1 . . ?
C02E C02H C01R 121.8(7) . . ?
C02E C02H H02H 119.1 . . ?
C01B C02I C01U 120.4(7) . . ?
C01B C02I H02I 119.8 . . ?
C01U C02I H02I 119.8 . . ?
C02L C02J H02J 118.9 . . ?
C02L C02J C02R 122.3(7) . . ?
C02R C02J H02J 118.9 . . ?
C026 C02K H02K 120.0 . . ?
C02N C02K C026 120.1(7) . . ?
C02N C02K H02K 120.0 . . ?
C01T C02L H02L 119.4 . . ?
C02J C02L C01T 121.2(8) . . ?
C02J C02L H02L 119.4 . . ?
C01E C02M C02A 120.0(7) . . ?
C01E C02M H02M 120.0 . . ?
C02A C02M H02M 120.0 . . ?
C02B C02N H02N 119.6 . . ?
C02K C02N C02B 120.8(7) . . ?
C02K C02N H02N 119.6 . . ?
C01D C02O H02O 120.1 . . ?
C01U C02O C01D 119.9(8) . . ?
C01U C02O H02O 120.1 . . ?
C01H C02P H02P 120.1 . . ?
C02S C02P C01H 119.8(8) . . ?
C02S C02P H02P 120.1 . . ?
C01Y C02Q C029 120.2(7) . . ?
C01Y C02Q H02Q 119.9 . . ?
C029 C02Q H02Q 119.9 . . ?
C028 C02R C02J 117.3(7) . . ?
C028 C02R H02R 121.3 . . ?
C02J C02R H02R 121.3 . . ?
C02P C02S H02S 119.9 . . ?
C02X C02S C02P 120.1(9) . . ?
C02X C02S H02S 119.9 . . ?
C01L C02T H02T 120.6 . . ?
C02E C02T C01L 118.9(8) . . ?
C02E C02T H02T 120.6 . . ?
C025 C02U C02G 120.9(8) . . ?
C025 C02U H02U 119.6 . . ?
C02G C02U H02U 119.6 . . ?
C027 C02V H02V 120.3 . . ?
C02C C02V C027 119.3(8) . . ?
C02C C02V H02V 120.3 . . ?
C021 C02X H02X 119.3 . . ?
C02S C02X C021 121.5(8) . . ?
C02S C02X H02X 119.3 . . ?
C033 C031 H031 120.0 . . ?
C033 C031 C032 120.0 . . ?
C032 C031 H031 120.0 . . ?
C031 C033 H033 120.0 . . ?
C031 C033 C02Z 120.0 . . ?
C02Z C033 H033 120.0 . . ?
C033 C02Z H02Z 120.0 . . ?
C033 C02Z C02Y 120.0 . . ?
C02Y C02Z H02Z 120.0 . . ?
F1 C02Y C02Z 111.3(8) . . ?
F1 C02Y C030 128.6(8) . . ?
C030 C02Y C02Z 120.0 . . ?
C02Y C030 H030 120.0 . . ?
C02Y C030 C032 120.0 . . ?
C032 C030 H030 120.0 . . ?
C031 C032 H032 120.0 . . ?
C030 C032 C031 120.0 . . ?
C030 C032 H032 120.0 . . ?

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
Ga01 N00L C00V N00P 3.7(8) . . . . ?
Ga01 N00L C00V C013 -176.9(5) . . . . ?
Ga01 N00N N00P C00V -5.8(6) . . . . ?
Ga02 N00M N00O C00U -3.5(6) . . . . ?
Ga02 N00Q C00U N00O 0.2(8) . . . . ?
Ga02 N00Q C00U C016 -178.8(5) . . . . ?
P005 N00N N00P C00V 174.2(5) . . . . ?
P005 C00W C01B C02I 177.9(5) . . . . ?
P005 C00W C01D C02O -178.0(5) . . . . ?
P005 C00Z C01T C02L -178.5(6) . . . . ?
P005 C00Z C028 C02R 178.3(6) . . . . ?
P005 C011 C017 C029 -178.2(5) . . . . ?
P005 C011 C01C C01Y 176.0(6) . . . . ?
P007 N00Q C00U N00O -172.7(5) . . . . ?
P007 N00Q C00U C016 8.3(9) . . . . ?
P007 C00T C01L C02T 177.4(6) . . . . ?
P007 C00T C01R C02H -177.3(6) . . . . ?
P007 C00X C01P C01N 173.2(5) . . . . ?
P007 C00X C01Q C02F -173.7(6) . . . . ?
P007 C012 C01E C02M -177.6(5) . . . . ?
P007 C012 C01F C01S 176.7(5) . . . . ?
P008 N00L C00V N00P -164.7(5) . . . . ?
P008 N00L C00V C013 14.7(9) . . . . ?
P008 C00Y C01W C020 179.4(6) . . . . ?
P008 C00Y C027 C02V -179.8(6) . . . . ?
P008 C014 C019 C01I -179.3(5) . . . . ?
P008 C014 C01O C02D 179.2(5) . . . . ?
P008 C01H C01K C021 -177.0(5) . . . . ?
P008 C01H C02P C02S 176.8(6) . . . . ?
P00A N00M N00O C00U 173.3(5) . . . . ?
P00A C010 C018 C01M -174.4(5) . . . . ?
P00A C010 C01Z C01X 175.3(6) . . . . ?
P00A C015 C01J C023 175.4(6) . . . . ?
P00A C015 C025 C02U -176.9(6) . . . . ?
P00A C01A C01G C02B -176.4(6) . . . . ?
P00A C01A C026 C02K 176.9(6) . . . . ?
N00L P008 C00Y C01W 40.9(6) . . . . ?
N00L P008 C00Y C027 -139.2(6) . . . . ?
N00L P008 C014 C019 19.9(6) . . . . ?
N00L P008 C014 C01O -158.1(5) . . . . ?
N00L P008 C01H C01K 69.5(6) . . . . ?
N00L P008 C01H C02P -109.3(6) . . . . ?
N00M P00A C010 C018 -35.3(6) . . . . ?
N00M P00A C010 C01Z 148.9(5) . . . . ?
N00M P00A C015 C01J -65.2(6) . . . . ?
N00M P00A C015 C025 112.1(6) . . . . ?
N00M P00A C01A C01G -19.1(7) . . . . ?
N00M P00A C01A C026 162.7(6) . . . . ?
N00M N00O C00U N00Q 2.1(9) . . . . ?
N00M N00O C00U C016 -178.8(5) . . . . ?
N00N P005 C00W C01B 157.2(5) . . . . ?
N00N P005 C00W C01D -24.5(6) . . . . ?
N00N P005 C00Z C01T -27.2(6) . . . . ?
N00N P005 C00Z C028 155.4(5) . . . . ?
N00N P005 C011 C017 -69.8(6) . . . . ?
N00N P005 C011 C01C 113.2(6) . . . . ?
N00N N00P C00V N00L 1.3(9) . . . . ?
N00N N00P C00V C013 -178.2(5) . . . . ?
N00Q P007 C00T C01L -98.7(6) . . . . ?
N00Q P007 C00T C01R 80.9(6) . . . . ?
N00Q P007 C00X C01P 39.6(6) . . . . ?
N00Q P007 C00X C01Q -144.5(6) . . . . ?
N00Q P007 C012 C01E -170.8(5) . . . . ?
N00Q P007 C012 C01F 11.0(6) . . . . ?
C00T P007 N00Q Ga02 -2.4(5) . . . . ?
C00T P007 N00Q C00U 169.1(5) . . . . ?
C00T P007 C00X C01P -76.0(6) . . . . ?
C00T P007 C00X C01Q 99.9(6) . . . . ?
C00T P007 C012 C01E -53.3(6) . . . . ?
C00T P007 C012 C01F 128.5(5) . . . . ?
C00T C01L C02T C02E 1.1(13) . . . . ?
C00T C01R C02H C02E -1.3(12) . . . . ?
C00W P005 N00N Ga01 -105.1(5) . . . . ?
C00W P005 N00N N00P 74.9(5) . . . . ?
C00W P005 C00Z C01T -151.9(5) . . . . ?
C00W P005 C00Z C028 30.7(6) . . . . ?
C00W P005 C011 C017 51.5(6) . . . . ?
C00W P005 C011 C01C -125.4(6) . . . . ?
C00W C01B C02I C01U 0.7(11) . . . . ?
C00W C01D C02O C01U -0.5(11) . . . . ?
C00X P007 N00Q Ga02 -119.1(4) . . . . ?
C00X P007 N00Q C00U 52.4(6) . . . . ?
C00X P007 C00T C01L 19.2(6) . . . . ?
C00X P007 C00T C01R -161.2(5) . . . . ?
C00X P007 C012 C01E 65.1(6) . . . . ?
C00X P007 C012 C01F -113.1(5) . . . . ?
C00X C01Q C02F C022 0.9(12) . . . . ?
C00Y P008 N00L Ga01 -119.8(4) . . . . ?
C00Y P008 N00L C00V 46.1(6) . . . . ?
C00Y P008 C014 C019 -103.4(5) . . . . ?
C00Y P008 C014 C01O 78.6(6) . . . . ?
C00Y P008 C01H C01K -172.1(5) . . . . ?
C00Y P008 C01H C02P 9.0(7) . . . . ?
C00Y C01W C020 C02C 0.6(11) . . . . ?
C00Y C027 C02V C02C 0.3(12) . . . . ?
C00Z P005 N00N Ga01 131.9(4) . . . . ?
C00Z P005 N00N N00P -48.1(5) . . . . ?
C00Z P005 C00W C01B -80.0(6) . . . . ?
C00Z P005 C00W C01D 98.3(6) . . . . ?
C00Z P005 C011 C017 170.8(5) . . . . ?
C00Z P005 C011 C01C -6.1(7) . . . . ?
C00Z C01T C02L C02J -0.1(11) . . . . ?
C00Z C028 C02R C02J 0.5(12) . . . . ?
C010 P00A N00M Ga02 -112.2(4) . . . . ?
C010 P00A N00M N00O 71.7(5) . . . . ?
C010 P00A C015 C01J 56.3(6) . . . . ?
C010 P00A C015 C025 -126.5(6) . . . . ?
C010 P00A C01A C01G -145.8(6) . . . . ?
C010 P00A C01A C026 36.0(7) . . . . ?
C010 C018 C01M C01V -0.5(11) . . . . ?
C011 P005 N00N Ga01 12.4(5) . . . . ?
C011 P005 N00N N00P -167.7(4) . . . . ?
C011 P005 C00W C01B 39.3(6) . . . . ?
C011 P005 C00W C01D -142.4(6) . . . . ?
C011 P005 C00Z C01T 90.8(6) . . . . ?
C011 P005 C00Z C028 -86.6(6) . . . . ?
C011 C017 C029 C02Q 3.8(11) . . . . ?
C011 C01C C01Y C02Q 0.7(13) . . . . ?
C012 P007 N00Q Ga02 116.2(4) . . . . ?
C012 P007 N00Q C00U -72.4(6) . . . . ?
C012 P007 C00T C01L 139.5(6) . . . . ?
C012 P007 C00T C01R -40.9(6) . . . . ?
C012 P007 C00X C01P 165.6(5) . . . . ?
C012 P007 C00X C01Q -18.6(7) . . . . ?
C012 C01E C02M C02A 1.9(11) . . . . ?
C012 C01F C01S C02A -0.1(11) . . . . ?
C014 P008 N00L Ga01 116.6(4) . . . . ?
C014 P008 N00L C00V -77.4(6) . . . . ?
C014 P008 C00Y C01W 166.9(5) . . . . ?
C014 P008 C00Y C027 -13.2(7) . . . . ?
C014 P008 C01H C01K -52.7(6) . . . . ?
C014 P008 C01H C02P 128.5(6) . . . . ?
C014 C019 C01I C024 2.1(10) . . . . ?
C014 C01O C02D C024 -1.8(11) . . . . ?
C015 P00A N00M Ga02 5.1(5) . . . . ?
C015 P00A N00M N00O -171.0(4) . . . . ?
C015 P00A C010 C018 -150.6(5) . . . . ?
C015 P00A C010 C01Z 33.6(6) . . . . ?
C015 P00A C01A C01G 96.2(6) . . . . ?
C015 P00A C01A C026 -82.0(7) . . . . ?
C015 C01J C023 C02G 1.3(11) . . . . ?
C015 C025 C02U C02G 1.9(12) . . . . ?
C017 C011 C01C C01Y -1.0(11) . . . . ?
C017 C029 C02Q C01Y -4.2(13) . . . . ?
C018 C010 C01Z C01X -0.5(10) . . . . ?
C018 C01M C01V C01X -1.3(11) . . . . ?
C019 C014 C01O C02D 1.1(10) . . . . ?
C019 C01I C024 C02D -2.7(11) . . . . ?
C01A P00A N00M Ga02 123.8(4) . . . . ?
C01A P00A N00M N00O -52.2(5) . . . . ?
C01A P00A C010 C018 90.1(6) . . . . ?
C01A P00A C010 C01Z -85.7(6) . . . . ?
C01A P00A C015 C01J 175.0(5) . . . . ?
C01A P00A C015 C025 -7.8(7) . . . . ?
C01A C01G C02B C02N -1.4(11) . . . . ?
C01A C026 C02K C02N 0.5(12) . . . . ?
C01B C00W C01D C02O 0.3(10) . . . . ?
C01C C011 C017 C029 -1.3(10) . . . . ?
C01C C01Y C02Q C029 1.9(13) . . . . ?
C01D C00W C01B C02I -0.4(10) . . . . ?
C01E C012 C01F C01S -1.5(10) . . . . ?
C01F C012 C01E C02M 0.6(10) . . . . ?
C01F C01S C02A C02M 2.6(11) . . . . ?
C01G C01A C026 C02K -1.3(11) . . . . ?
C01G C02B C02N C02K 0.6(12) . . . . ?
C01H P008 N00L Ga01 -1.0(5) . . . . ?
C01H P008 N00L C00V 165.0(5) . . . . ?
C01H P008 C00Y C01W -75.2(6) . . . . ?
C01H P008 C00Y C027 104.7(6) . . . . ?
C01H P008 C014 C019 136.8(5) . . . . ?
C01H P008 C014 C01O -41.2(6) . . . . ?
C01H C01K C021 C02X -1.5(11) . . . . ?
C01H C02P C02S C02X 1.7(13) . . . . ?
C01I C024 C02D C01O 2.6(11) . . . . ?
C01J C015 C025 C02U 0.4(11) . . . . ?
C01J C023 C02G C02U 0.9(12) . . . . ?
C01K C01H C02P C02S -2.0(11) . . . . ?
C01K C021 C02X C02S 1.4(13) . . . . ?
C01L C00T C01R C02H 2.3(10) . . . . ?
C01M C01V C01X C01Z 2.1(11) . . . . ?
C01N C022 C02F C01Q -3.2(12) . . . . ?
C01O C014 C019 C01I -1.3(9) . . . . ?
C01P C00X C01Q C02F 2.1(11) . . . . ?
C01P C01N C022 C02F 2.4(11) . . . . ?
C01Q C00X C01P C01N -2.8(10) . . . . ?
C01R C00T C01L C02T -2.2(11) . . . . ?
C01S C02A C02M C01E -3.5(11) . . . . ?
C01T C00Z C028 C02R 0.9(11) . . . . ?
C01V C01X C01Z C010 -1.2(11) . . . . ?
C01W C00Y C027 C02V 0.1(11) . . . . ?
C01W C020 C02C C02V -0.3(12) . . . . ?
C01Z C010 C018 C01M 1.4(10) . . . . ?
C020 C02C C02V C027 -0.2(13) . . . . ?
C022 C01N C01P C00X 0.5(11) . . . . ?
C023 C02G C02U C025 -2.6(13) . . . . ?
C025 C015 C01J C023 -2.0(10) . . . . ?
C026 C01A C01G C02B 1.8(11) . . . . ?
C026 C02K C02N C02B -0.2(12) . . . . ?
C027 C00Y C01W C020 -0.5(10) . . . . ?
C028 C00Z C01T C02L -1.2(11) . . . . ?
C02H C02E C02T C01L 0.0(13) . . . . ?
C02I C01U C02O C01D 0.8(12) . . . . ?
C02L C02J C02R C028 -1.7(12) . . . . ?
C02O C01U C02I C01B -0.9(12) . . . . ?
C02P C01H C01K C021 1.8(10) . . . . ?
C02P C02S C02X C021 -1.5(14) . . . . ?
C02R C02J C02L C01T 1.5(12) . . . . ?
C02T C02E C02H C01R 0.2(13) . . . . ?
F1 C02Y C030 C032 -177.0(8) . . . . ?
C031 C033 C02Z C02Y 0.0 . . . . ?
C033 C031 C032 C030 0.0 . . . . ?
C033 C02Z C02Y F1 177.4(7) . . . . ?
C033 C02Z C02Y C030 0.0 . . . . ?
C02Z C02Y C030 C032 0.0 . . . . ?
C02Y C030 C032 C031 0.0 . . . . ?
C032 C031 C033 C02Z 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_333
_database_code_depnum_ccdc_archive 'CCDC 2379881'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2024-08-26 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;
_audit_creation_date             2024-08-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H17 B2 F20 N2 P, C7 H8'
_chemical_formula_sum            'C50 H25 B2 F20 N2 P'
_chemical_formula_weight         1086.31
_chemical_melting_point          ?
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'
B B 0.0090 0.0039 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9853(9)
_cell_length_b                   12.0437(9)
_cell_length_c                   18.3470(14)
_cell_angle_alpha                93.329(4)
_cell_angle_beta                 104.396(4)
_cell_angle_gamma                115.728(4)
_cell_volume                     2268.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    150
_cell_measurement_theta_max      68.32
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    1.656
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6312
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1165 before and 0.0692 after correction.
The Ratio of minimum to maximum transmission is 0.8381.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41072
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.581
_diffrn_reflns_theta_max         66.581
_diffrn_reflns_theta_min         2.533
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5962
_reflns_number_total             7987
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0055(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         7987
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0950P)²+1.0184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1731
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C01Y-C01X \\sim C1-C2
 with sigma of 0.02
 C01Y-C01Z \\sim C1-C3
 with sigma of 0.02
 C01Y-C023 \\sim C1-C0
 with sigma of 0.02
 C01X-C021 \\sim C2-C4
 with sigma of 0.02
 C021-C022 \\sim C4-C6
 with sigma of 0.02
 C022-C020 \\sim C6-C5
 with sigma of 0.02
 C020-C01Z \\sim C5-C3
 with sigma of 0.02
 C01Y-C021 \\sim C1-C4
 with sigma of 0.04
 C01Y-C020 \\sim C1-C5
 with sigma of 0.04
 C01X-C022 \\sim C2-C6
 with sigma of 0.04
 C01X-C01Z \\sim C2-C3
 with sigma of 0.04
 C01X-C023 \\sim C2-C0
 with sigma of 0.04
 C021-C020 \\sim C4-C5
 with sigma of 0.04
 C022-C01Z \\sim C6-C3
 with sigma of 0.04
 C01Z-C023 \\sim C3-C0
 with sigma of 0.04
 P1-C011 \\sim P1-C7
 with sigma of 0.02
 C011-C01J \\sim C7-C8
 with sigma of 0.02
 C011-C01T \\sim C7-C11
 with sigma of 0.02
 C01J-C01S \\sim C8-C9
 with sigma of 0.02
 C01S-C01U \\sim C9-C01V
 with sigma of 0.02
 C01T-C01W \\sim C11-C10
 with sigma of 0.02
 C01U-C01W \\sim C01V-C10
 with sigma of 0.02
 P1-C01J \\sim P1-C8
 with sigma of 0.04
 P1-C01T \\sim P1-C11
 with sigma of 0.04
 C011-C01S \\sim C7-C9
 with sigma of 0.04
 C011-C01W \\sim C7-C10
 with sigma of 0.04
 C01J-C01T \\sim C8-C11
 with sigma of 0.04
 C01J-C01U \\sim C8-C01V
 with sigma of 0.04
 C01S-C01W \\sim C9-C10
 with sigma of 0.04
 C01T-C01U \\sim C11-C01V
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C023 \\sim C01Y \\sim C01Z \\sim C020 \\sim C022 \\sim C021 \\sim C01X: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C0 \\sim C1 \\sim C3 \\sim C2 \\sim C5 \\sim C4 \\sim C6: within 2A with sigma
of 0.001 and sigma for terminal atoms of 0.002 within 2A
C7 \\sim C11 \\sim C10 \\sim C01V \\sim C9 \\sim C8: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
C011 \\sim C01J \\sim C01S \\sim C01U \\sim C01W \\sim C01T: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=Sof(C1)=Sof(C3)=Sof(H3)=Sof(C5)=Sof(H5)=
 Sof(C6)=Sof(H6)=Sof(C4)=Sof(H4)=Sof(C2)=Sof(H2A)=1-FVAR(1)
 Sof(C01Y)=Sof(C01X)=Sof(H01X)=Sof(C021)=Sof(H021)=Sof(C022)=Sof(H022)=
 Sof(C020)=Sof(H020)=Sof(C01Z)=Sof(H01Z)=Sof(C023)=Sof(H02A)=Sof(H02B)=
 Sof(H02C)=FVAR(1)
 Sof(C9)=Sof(H9)=Sof(C8)=Sof(H8)=Sof(C7)=Sof(C11)=Sof(H11)=Sof(C10)=Sof(H10)=
 Sof(C01V)=Sof(H01V)=1-FVAR(2)
 Sof(C011)=Sof(C01T)=Sof(H01T)=Sof(C01W)=Sof(H01W)=Sof(C01U)=Sof(H01U)=
 Sof(C01S)=Sof(H01S)=Sof(C01J)=Sof(H01J)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C00V(H00V), C01T(H01T), C01W(H01W), C01U(H01U), C01S(H01S),
 C01J(H01J), C013(H013), C015(H015), C018(H018), C01A(H01A), C01C(H01C),
 C01F(H01F), C01I(H01I), C01K(H01K), C01O(H01O), C01X(H01X), C021(H021),
 C022(H022), C020(H020), C01Z(H01Z), C3(H3), C5(H5), C6(H6), C4(H4), C2(H2A),
 C9(H9), C8(H8), C11(H11), C10(H10), C01V(H01V)
5.b Fitted hexagon refined as free rotating group:
 C011(C01T,C01W,C01U,C01S,C01J), C01Y(C01X,C021,C022,C020,C01Z), C1(C3,C5,C6,
 C4,C2), C9(C8,C7,C11,C10,C01V)
5.c Idealised Me refined as rotating group:
 C023(H02A,H02B,H02C), C0(H0A,H0B,H0C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
P1 P 0.51206(6) 0.16483(7) 0.26570(4) 0.0314(2) Uani 1 1 d D . . . .
F002 F 0.69307(16) 0.64208(16) 0.18994(11) 0.0410(4) Uani 1 1 d . . . . .
F003 F 0.78609(17) 0.30297(17) 0.14766(11) 0.0428(4) Uani 1 1 d . . . . .
F004 F 0.90078(16) 0.42701(18) 0.31128(11) 0.0441(4) Uani 1 1 d . . . . .
F005 F 0.02372(17) 0.19315(18) 0.07902(11) 0.0471(5) Uani 1 1 d . . . . .
F006 F 0.82484(18) 0.75513(17) 0.09598(11) 0.0488(5) Uani 1 1 d . . . . .
F007 F 0.60351(18) 0.57409(18) 0.34171(12) 0.0481(5) Uani 1 1 d . . . . .
F008 F 0.92352(18) 0.4217(2) 0.05886(11) 0.0519(5) Uani 1 1 d . . . . .
F009 F 0.94885(18) 0.6500(2) 0.03237(11) 0.0538(5) Uani 1 1 d . . . . .
F00A F 0.33133(17) 0.50474(19) 0.29547(11) 0.0512(5) Uani 1 1 d . . . . .
F00B F 0.17792(19) 0.5841(2) 0.17330(14) 0.0593(6) Uani 1 1 d . . . . .
F00C F 1.06745(18) 0.5706(2) 0.44574(11) 0.0578(6) Uani 1 1 d . . . . .
F00D F -0.13460(18) 0.09242(19) 0.16325(12) 0.0567(6) Uani 1 1 d . . . . .
F00E F 0.4643(2) 0.5334(2) 0.05429(13) 0.0589(6) Uani 1 1 d . . . . .
F00F F 0.1696(2) 0.4057(2) 0.37832(11) 0.0615(6) Uani 1 1 d . . . . .
F00G F -0.0644(2) 0.1976(2) 0.31242(13) 0.0640(6) Uani 1 1 d . . . . .
F00H F 0.7723(2) 0.7188(2) 0.47433(13) 0.0675(6) Uani 1 1 d . . . . .
F00I F 0.2328(2) 0.8023(2) 0.12943(16) 0.0697(7) Uani 1 1 d . . . . .
F00J F 1.0073(2) 0.7206(2) 0.52808(12) 0.0727(7) Uani 1 1 d . . . . .
F00K F 0.5195(3) 0.7547(3) 0.01090(15) 0.0810(8) Uani 1 1 d . . . . .
N1 N 0.6200(2) 0.2676(2) 0.23344(15) 0.0353(6) Uani 1 1 d . . . . .
H1 H 0.664176 0.240450 0.212317 0.042 Uiso 1 1 calc R U . . .
N2 N 0.4198(2) 0.4128(2) 0.17983(15) 0.0380(6) Uani 1 1 d . . . . .
F00N F 0.4038(3) 0.8918(2) 0.04817(17) 0.0851(8) Uani 1 1 d . . . . .
C00O C 0.7308(2) 0.4659(3) 0.17300(16) 0.0308(6) Uani 1 1 d . . . . .
C24 C 0.3530(3) 0.1037(3) 0.19938(17) 0.0316(6) Uani 1 1 d . . . . .
C00Q C 0.7448(3) 0.4938(3) 0.31967(17) 0.0339(6) Uani 1 1 d . . . . .
C00R C 0.7461(3) 0.5818(3) 0.15652(17) 0.0331(6) Uani 1 1 d . . . . .
C00S C 0.0653(3) 0.2470(3) 0.15272(17) 0.0374(7) Uani 1 1 d . . . . .
C00T C 0.7925(3) 0.4160(3) 0.13751(17) 0.0338(6) Uani 1 1 d . . . . .
C00U C 0.5137(3) 0.2317(3) 0.35631(17) 0.0340(6) Uani 1 1 d . . . . .
C00V C 0.2416(3) 0.0390(3) 0.22200(18) 0.0348(6) Uani 1 1 d . . . . .
H00V H 0.249323 0.034624 0.274432 0.042 Uiso 1 1 calc R U . . .
C00W C -0.0186(3) 0.1950(3) 0.19557(19) 0.0409(7) Uani 1 1 d . . . . .
C00X C 0.8655(3) 0.4754(3) 0.09060(17) 0.0394(7) Uani 1 1 d . . . . .
C00Y C 0.5171(3) 0.4132(3) 0.20688(18) 0.0357(7) Uani 1 1 d . . . . .
C00Z C 0.8159(3) 0.6437(3) 0.10879(17) 0.0377(7) Uani 1 1 d . . . . .
C010 C 0.7183(3) 0.5698(3) 0.36483(19) 0.0406(7) Uani 1 1 d . . . . .
C011 C 0.5486(2) 0.0350(2) 0.27481(16) 0.0364(9) Uani 0.914(5) 1 d DG U P A 1
C01T C 0.4977(3) -0.0471(3) 0.32185(17) 0.0650(13) Uani 0.914(5) 1 d DG U P A 1
H01T H 0.450467 -0.030708 0.351852 0.078 Uiso 0.914(5) 1 calc R U P A 1
C01W C 0.5160(4) -0.1533(3) 0.32497(19) 0.0739(16) Uani 0.914(5) 1 d DG U P A 1
H01W H 0.481213 -0.209469 0.357119 0.089 Uiso 0.914(5) 1 calc R U P A 1
C01U C 0.5851(3) -0.1774(2) 0.28107(19) 0.0578(11) Uani 0.914(5) 1 d DG U P A 1
H01U H 0.597581 -0.249944 0.283208 0.069 Uiso 0.914(5) 1 calc R U P A 1
C01S C 0.6360(3) -0.0952(2) 0.23404(16) 0.0516(10) Uani 0.914(5) 1 d DG U P A 1
H01S H 0.683205 -0.111657 0.204032 0.062 Uiso 0.914(5) 1 calc R U P A 1
C01J C 0.6177(2) 0.0110(2) 0.23091(14) 0.0433(9) Uani 0.914(5) 1 d DG U P A 1
H01J H 0.652461 0.067105 0.198764 0.052 Uiso 0.914(5) 1 calc R U P A 1
C012 C 0.8775(3) 0.5911(3) 0.07684(17) 0.0395(7) Uani 1 1 d . . . . .
C013 C 0.3402(3) 0.1090(3) 0.12227(18) 0.0386(7) Uani 1 1 d . . . . .
H013 H 0.415163 0.153056 0.106665 0.046 Uiso 1 1 calc R U . . .
C014 C 0.8649(3) 0.4977(3) 0.35038(18) 0.0388(7) Uani 1 1 d . . . . .
C015 C 0.4241(3) 0.2737(3) 0.36116(19) 0.0394(7) Uani 1 1 d . . . . .
H015 H 0.356650 0.262111 0.316527 0.047 Uiso 1 1 calc R U . . .
C016 C 0.1874(3) 0.3524(3) 0.18435(18) 0.0367(7) Uani 1 1 d . . . . .
C017 C 0.2151(3) 0.4002(3) 0.26017(19) 0.0411(7) Uani 1 1 d . . . . .
C018 C 0.1087(3) -0.0135(3) 0.0910(2) 0.0449(8) Uani 1 1 d . . . . .
H018 H 0.025175 -0.053987 0.053919 0.054 Uiso 1 1 calc R U . . .
C019 C 0.3195(3) 0.5474(3) 0.11614(18) 0.0401(7) Uani 1 1 d . . . . .
C01A C 0.1204(3) -0.0184(3) 0.16730(19) 0.0396(7) Uani 1 1 d . . . . .
H01A H 0.044713 -0.061500 0.182446 0.048 Uiso 1 1 calc R U . . .
C01B C 0.2645(3) 0.6219(3) 0.1331(2) 0.0431(8) Uani 1 1 d . . . . .
C01C C 0.2177(3) 0.0499(3) 0.06815(19) 0.0462(8) Uani 1 1 d . . . . .
H01C H 0.209025 0.053136 0.015521 0.055 Uiso 1 1 calc R U . . .
C01D C 0.0171(3) 0.2474(3) 0.27108(19) 0.0436(8) Uani 1 1 d . . . . .
C01E C 0.1351(3) 0.3527(3) 0.30359(19) 0.0449(8) Uani 1 1 d . . . . .
C01F C 0.6148(3) 0.2524(3) 0.4223(2) 0.0466(8) Uani 1 1 d . . . . .
H01F H 0.677792 0.225813 0.419372 0.056 Uiso 1 1 calc R U . . .
C01G C 0.8033(3) 0.6449(3) 0.4339(2) 0.0478(8) Uani 1 1 d . . . . .
C01H C 0.9529(3) 0.5711(3) 0.41947(19) 0.0448(8) Uani 1 1 d . . . . .
C01I C 0.4331(3) 0.3329(3) 0.4316(2) 0.0481(8) Uani 1 1 d . . . . .
H01I H 0.371241 0.360692 0.435072 0.058 Uiso 1 1 calc R U . . .
C01K C 0.5319(4) 0.3510(3) 0.4959(2) 0.0524(9) Uani 1 1 d . . . . .
H01K H 0.537795 0.391029 0.543931 0.063 Uiso 1 1 calc R U . . .
C01L C 0.4060(3) 0.5985(3) 0.07516(19) 0.0451(8) Uani 1 1 d . . . . .
C01M C 0.2902(3) 0.7357(3) 0.1107(2) 0.0493(8) Uani 1 1 d . . . . .
C01N C 0.9207(4) 0.6466(4) 0.46135(19) 0.0530(10) Uani 1 1 d . . . . .
C01O C 0.6223(3) 0.3114(4) 0.4912(2) 0.0544(9) Uani 1 1 d . . . . .
H01O H 0.690489 0.324970 0.535896 0.065 Uiso 1 1 calc R U . . .
C01P C 0.3753(4) 0.7799(3) 0.0696(2) 0.0544(9) Uani 1 1 d . . . . .
B1 B 0.6544(3) 0.4070(3) 0.2354(2) 0.0325(7) Uani 1 1 d . . . . .
C01R C 0.4345(4) 0.7110(4) 0.0515(2) 0.0551(9) Uani 1 1 d . . . . .
B2 B 0.2867(3) 0.4075(3) 0.1337(2) 0.0375(8) Uani 1 1 d . . . . .
C01Y C 0.1156(5) 0.8207(4) 0.3443(2) 0.0687(17) Uani 0.759(8) 1 d DG U P B 1
C01X C 0.0039(4) 0.8344(4) 0.3182(2) 0.077(2) Uani 0.759(8) 1 d DG U P B 1
H01X H -0.062570 0.780936 0.272896 0.092 Uiso 0.759(8) 1 calc R U P B 1
C021 C -0.0106(5) 0.9262(5) 0.3583(3) 0.104(3) Uani 0.759(8) 1 d DG U P B 1
H021 H -0.086974 0.935591 0.340436 0.125 Uiso 0.759(8) 1 calc R U P B 1
C022 C 0.0866(6) 1.0044(4) 0.4245(3) 0.106(3) Uani 0.759(8) 1 d DG U P B 1
H022 H 0.076735 1.067216 0.451951 0.128 Uiso 0.759(8) 1 calc R U P B 1
C020 C 0.1984(5) 0.9907(6) 0.4507(3) 0.106(3) Uani 0.759(8) 1 d DG U P B 1
H020 H 0.264850 1.044186 0.495927 0.127 Uiso 0.759(8) 1 calc R U P B 1
C01Z C 0.2129(4) 0.8989(5) 0.4105(3) 0.091(2) Uani 0.759(8) 1 d DG U P B 1
H01Z H 0.289256 0.889531 0.428388 0.109 Uiso 0.759(8) 1 calc R U P B 1
C023 C 0.1299(9) 0.7274(7) 0.2981(5) 0.099(3) Uani 0.759(8) 1 d D U P B 1
H02A H 0.043753 0.662421 0.266642 0.149 Uiso 0.759(8) 1 calc R U P B 1
H02B H 0.173862 0.688971 0.331877 0.149 Uiso 0.759(8) 1 calc R U P B 1
H02C H 0.181486 0.768354 0.264647 0.149 Uiso 0.759(8) 1 calc R U P B 1
C0 C 0.234(2) 1.018(2) 0.5145(9) 0.099(5) Uani 0.241(8) 1 d D U P B 2
H0A H 0.173302 0.971747 0.542131 0.149 Uiso 0.241(8) 1 calc R U P B 2
H0B H 0.246811 1.104761 0.519040 0.149 Uiso 0.241(8) 1 calc R U P B 2
H0C H 0.317480 1.018696 0.536624 0.149 Uiso 0.241(8) 1 calc R U P B 2
C1 C 0.1804(15) 0.9578(15) 0.4336(7) 0.094(4) Uani 0.241(8) 1 d DG U P B 2
C3 C 0.2478(12) 0.8939(17) 0.4194(8) 0.094(4) Uani 0.241(8) 1 d DG U P B 2
H3 H 0.330720 0.914673 0.453748 0.113 Uiso 0.241(8) 1 calc R U P B 2
C5 C 0.1938(14) 0.7996(15) 0.3549(8) 0.093(4) Uani 0.241(8) 1 d DG U P B 2
H5 H 0.239808 0.755913 0.345264 0.112 Uiso 0.241(8) 1 calc R U P B 2
C6 C 0.0724(15) 0.7691(14) 0.3047(7) 0.093(4) Uani 0.241(8) 1 d DG U P B 2
H6 H 0.035468 0.704684 0.260633 0.112 Uiso 0.241(8) 1 calc R U P B 2
C4 C 0.0050(12) 0.8330(17) 0.3188(8) 0.093(4) Uani 0.241(8) 1 d DG U P B 2
H4 H -0.077961 0.812217 0.284484 0.112 Uiso 0.241(8) 1 calc R U P B 2
C2 C 0.0590(14) 0.9273(16) 0.3833(8) 0.094(4) Uani 0.241(8) 1 d DG U P B 2
H2A H 0.012948 0.970978 0.392968 0.112 Uiso 0.241(8) 1 calc R U P B 2
H2 H 0.215(2) 0.321(2) 0.0828(14) 0.015(6) Uiso 1 1 d . . . . .
C9 C 0.7285(16) -0.0122(19) 0.3335(15) 0.042(6) Uani 0.086(5) 1 d DG U P A 2
H9 H 0.817904 0.008339 0.351360 0.050 Uiso 0.086(5) 1 calc R U P A 2
C8 C 0.6926(18) 0.0807(14) 0.3160(16) 0.039(6) Uani 0.086(5) 1 d DG U P A 2
H8 H 0.757418 0.164728 0.321815 0.047 Uiso 0.086(5) 1 calc R U P A 2
C7 C 0.562(2) 0.0507(17) 0.2898(17) 0.032(6) Uani 0.086(5) 1 d DG U P A 2
C11 C 0.4669(16) -0.0722(19) 0.2813(16) 0.030(6) Uani 0.086(5) 1 d DG U P A 2
H11 H 0.377513 -0.092770 0.263435 0.036 Uiso 0.086(5) 1 calc R U P A 2
C10 C 0.5028(19) -0.1651(15) 0.2988(17) 0.032(6) Uani 0.086(5) 1 d DG U P A 2
H10 H 0.437996 -0.249161 0.292979 0.039 Uiso 0.086(5) 1 calc R U P A 2
C01V C 0.634(2) -0.1351(16) 0.3249(17) 0.039(6) Uani 0.086(5) 1 d DG U P A 2
H01V H 0.658190 -0.198608 0.336942 0.047 Uiso 0.086(5) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
P1 N1 1.622(2) . ?
P1 C24 1.784(3) . ?
P1 C00U 1.796(3) . ?
P1 C011 1.8034(19) . ?
P1 C7 1.758(12) . ?
F002 C00R 1.360(4) . ?
F003 C00T 1.357(4) . ?
F004 C014 1.351(4) . ?
F005 C00S 1.334(4) . ?
F006 C00Z 1.339(4) . ?
F007 C010 1.360(4) . ?
F008 C00X 1.338(4) . ?
F009 C012 1.337(3) . ?
F00A C017 1.370(3) . ?
F00B C01B 1.355(4) . ?
F00C C01H 1.339(4) . ?
F00D C00W 1.351(3) . ?
F00E C01L 1.350(4) . ?
F00F C01E 1.359(4) . ?
F00G C01D 1.342(4) . ?
F00H C01G 1.351(4) . ?
F00I C01M 1.342(4) . ?
F00J C01N 1.345(4) . ?
F00K C01R 1.352(4) . ?
N1 H1 0.8800 . ?
N1 B1 1.542(4) . ?
N2 C00Y 1.146(4) . ?
N2 B2 1.581(4) . ?
F00N C01P 1.347(4) . ?
C00O C00R 1.388(4) . ?
C00O C00T 1.382(4) . ?
C00O B1 1.644(4) . ?
C24 C00V 1.404(4) . ?
C24 C013 1.393(4) . ?
C00Q C010 1.385(5) . ?
C00Q C014 1.388(4) . ?
C00Q B1 1.629(5) . ?
C00R C00Z 1.387(4) . ?
C00S C00W 1.387(4) . ?
C00S C016 1.403(4) . ?
C00T C00X 1.386(4) . ?
C00U C015 1.390(4) . ?
C00U C01F 1.403(4) . ?
C00V H00V 0.9500 . ?
C00V C01A 1.385(4) . ?
C00W C01D 1.367(5) . ?
C00X C012 1.382(5) . ?
C00Y B1 1.634(4) . ?
C00Z C012 1.367(5) . ?
C010 C01G 1.374(5) . ?
C011 C01T 1.3900 . ?
C011 C01J 1.3900 . ?
C01T H01T 0.9500 . ?
C01T C01W 1.3900 . ?
C01W H01W 0.9500 . ?
C01W C01U 1.3900 . ?
C01U H01U 0.9500 . ?
C01U C01S 1.3900 . ?
C01S H01S 0.9500 . ?
C01S C01J 1.3900 . ?
C01J H01J 0.9500 . ?
C013 H013 0.9500 . ?
C013 C01C 1.390(5) . ?
C014 C01H 1.377(5) . ?
C015 H015 0.9500 . ?
C015 C01I 1.394(5) . ?
C016 C017 1.374(5) . ?
C016 B2 1.630(4) . ?
C017 C01E 1.356(5) . ?
C018 H018 0.9500 . ?
C018 C01A 1.379(5) . ?
C018 C01C 1.382(5) . ?
C019 C01B 1.386(5) . ?
C019 C01L 1.381(5) . ?
C019 B2 1.626(5) . ?
C01A H01A 0.9500 . ?
C01B C01M 1.380(5) . ?
C01C H01C 0.9500 . ?
C01D C01E 1.378(5) . ?
C01F H01F 0.9500 . ?
C01F C01O 1.377(5) . ?
C01G C01N 1.362(6) . ?
C01H C01N 1.392(6) . ?
C01I H01I 0.9500 . ?
C01I C01K 1.377(5) . ?
C01K H01K 0.9500 . ?
C01K C01O 1.379(6) . ?
C01L C01R 1.371(5) . ?
C01M C01P 1.360(6) . ?
C01O H01O 0.9500 . ?
C01P C01R 1.378(6) . ?
B2 H2 1.19(3) . ?
C01Y C01X 1.3900 . ?
C01Y C01Z 1.3900 . ?
C01Y C023 1.462(9) . ?
C01X H01X 0.9500 . ?
C01X C021 1.3900 . ?
C021 H021 0.9500 . ?
C021 C022 1.3900 . ?
C022 H022 0.9500 . ?
C022 C020 1.3900 . ?
C020 H020 0.9500 . ?
C020 C01Z 1.3900 . ?
C01Z H01Z 0.9500 . ?
C023 H02A 0.9800 . ?
C023 H02B 0.9800 . ?
C023 H02C 0.9800 . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C0 C1 1.464(16) . ?
C1 C3 1.3900 . ?
C1 C2 1.3900 . ?
C3 H3 0.9500 . ?
C3 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C2 1.3900 . ?
C2 H2A 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C9 C01V 1.3900 . ?
C8 H8 0.9500 . ?
C8 C7 1.3900 . ?
C7 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C01V 1.3900 . ?
C01V H01V 0.9500 . ?

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
N1 P1 C24 111.22(13) . . ?
N1 P1 C00U 111.08(14) . . ?
N1 P1 C011 107.49(12) . . ?
N1 P1 C7 107.8(8) . . ?
C24 P1 C00U 109.30(13) . . ?
C24 P1 C011 106.86(13) . . ?
C00U P1 C011 110.82(13) . . ?
C7 P1 C24 114.5(8) . . ?
C7 P1 C00U 102.7(10) . . ?
P1 N1 H1 116.1 . . ?
B1 N1 P1 127.7(2) . . ?
B1 N1 H1 116.1 . . ?
C00Y N2 B2 173.7(3) . . ?
C00R C00O B1 119.4(3) . . ?
C00T C00O C00R 113.9(2) . . ?
C00T C00O B1 126.5(3) . . ?
C00V C24 P1 121.2(2) . . ?
C013 C24 P1 118.8(2) . . ?
C013 C24 C00V 119.6(3) . . ?
C010 C00Q C014 114.5(3) . . ?
C010 C00Q B1 127.5(3) . . ?
C014 C00Q B1 118.0(3) . . ?
F002 C00R C00O 119.4(2) . . ?
F002 C00R C00Z 116.5(3) . . ?
C00Z C00R C00O 124.1(3) . . ?
F005 C00S C00W 116.8(3) . . ?
F005 C00S C016 121.0(3) . . ?
C00W C00S C016 122.2(3) . . ?
F003 C00T C00O 121.0(2) . . ?
F003 C00T C00X 114.9(3) . . ?
C00O C00T C00X 124.1(3) . . ?
C015 C00U P1 121.3(2) . . ?
C015 C00U C01F 119.4(3) . . ?
C01F C00U P1 119.0(2) . . ?
C24 C00V H00V 120.2 . . ?
C01A C00V C24 119.5(3) . . ?
C01A C00V H00V 120.2 . . ?
F00D C00W C00S 120.3(3) . . ?
F00D C00W C01D 120.0(3) . . ?
C01D C00W C00S 119.7(3) . . ?
F008 C00X C00T 120.7(3) . . ?
F008 C00X C012 120.2(3) . . ?
C012 C00X C00T 119.1(3) . . ?
N2 C00Y B1 173.3(3) . . ?
F006 C00Z C00R 119.9(3) . . ?
F006 C00Z C012 120.9(3) . . ?
C012 C00Z C00R 119.2(3) . . ?
F007 C010 C00Q 120.5(3) . . ?
F007 C010 C01G 115.9(3) . . ?
C01G C010 C00Q 123.7(3) . . ?
C01T C011 P1 119.07(14) . . ?
C01T C011 C01J 120.0 . . ?
C01J C011 P1 120.73(14) . . ?
C011 C01T H01T 120.0 . . ?
C01W C01T C011 120.0 . . ?
C01W C01T H01T 120.0 . . ?
C01T C01W H01W 120.0 . . ?
C01T C01W C01U 120.0 . . ?
C01U C01W H01W 120.0 . . ?
C01W C01U H01U 120.0 . . ?
C01S C01U C01W 120.0 . . ?
C01S C01U H01U 120.0 . . ?
C01U C01S H01S 120.0 . . ?
C01U C01S C01J 120.0 . . ?
C01J C01S H01S 120.0 . . ?
C011 C01J H01J 120.0 . . ?
C01S C01J C011 120.0 . . ?
C01S C01J H01J 120.0 . . ?
F009 C012 C00X 119.7(3) . . ?
F009 C012 C00Z 120.8(3) . . ?
C00Z C012 C00X 119.5(3) . . ?
C24 C013 H013 120.0 . . ?
C01C C013 C24 120.0(3) . . ?
C01C C013 H013 120.0 . . ?
F004 C014 C00Q 119.5(3) . . ?
F004 C014 C01H 116.5(3) . . ?
C01H C014 C00Q 123.9(3) . . ?
C00U C015 H015 120.0 . . ?
C00U C015 C01I 120.0(3) . . ?
C01I C015 H015 120.0 . . ?
C00S C016 B2 121.1(3) . . ?
C017 C016 C00S 114.5(3) . . ?
C017 C016 B2 124.4(3) . . ?
F00A C017 C016 118.6(3) . . ?
C01E C017 F00A 116.5(3) . . ?
C01E C017 C016 124.9(3) . . ?
C01A C018 H018 119.8 . . ?
C01A C018 C01C 120.5(3) . . ?
C01C C018 H018 119.8 . . ?
C01B C019 B2 127.8(3) . . ?
C01L C019 C01B 113.7(3) . . ?
C01L C019 B2 118.4(3) . . ?
C00V C01A H01A 119.8 . . ?
C018 C01A C00V 120.5(3) . . ?
C018 C01A H01A 119.8 . . ?
F00B C01B C019 120.4(3) . . ?
F00B C01B C01M 115.4(3) . . ?
C01M C01B C019 124.2(3) . . ?
C013 C01C H01C 120.0 . . ?
C018 C01C C013 119.9(3) . . ?
C018 C01C H01C 120.0 . . ?
F00G C01D C00W 119.7(3) . . ?
F00G C01D C01E 120.6(3) . . ?
C00W C01D C01E 119.7(3) . . ?
F00F C01E C01D 119.7(3) . . ?
C017 C01E F00F 121.4(3) . . ?
C017 C01E C01D 119.0(3) . . ?
C00U C01F H01F 120.2 . . ?
C01O C01F C00U 119.7(3) . . ?
C01O C01F H01F 120.2 . . ?
F00H C01G C010 120.6(3) . . ?
F00H C01G C01N 119.7(3) . . ?
C01N C01G C010 119.7(3) . . ?
F00C C01H C014 120.9(3) . . ?
F00C C01H C01N 120.6(3) . . ?
C014 C01H C01N 118.5(3) . . ?
C015 C01I H01I 120.1 . . ?
C01K C01I C015 119.9(3) . . ?
C01K C01I H01I 120.1 . . ?
C01I C01K H01K 119.8 . . ?
C01I C01K C01O 120.4(3) . . ?
C01O C01K H01K 119.8 . . ?
F00E C01L C019 119.0(3) . . ?
F00E C01L C01R 116.8(3) . . ?
C01R C01L C019 124.2(4) . . ?
F00I C01M C01B 120.6(3) . . ?
F00I C01M C01P 120.3(3) . . ?
C01P C01M C01B 119.1(4) . . ?
F00J C01N C01G 121.4(4) . . ?
F00J C01N C01H 118.9(4) . . ?
C01G C01N C01H 119.7(3) . . ?
C01F C01O C01K 120.7(3) . . ?
C01F C01O H01O 119.7 . . ?
C01K C01O H01O 119.7 . . ?
F00N C01P C01M 120.2(4) . . ?
F00N C01P C01R 120.2(4) . . ?
C01M C01P C01R 119.6(3) . . ?
N1 B1 C00O 112.1(2) . . ?
N1 B1 C00Q 112.5(2) . . ?
N1 B1 C00Y 106.9(2) . . ?
C00Q B1 C00O 107.9(2) . . ?
C00Q B1 C00Y 112.1(3) . . ?
C00Y B1 C00O 105.1(2) . . ?
F00K C01R C01L 120.9(4) . . ?
F00K C01R C01P 119.8(3) . . ?
C01L C01R C01P 119.3(3) . . ?
N2 B2 C016 106.9(2) . . ?
N2 B2 C019 107.0(2) . . ?
N2 B2 H2 118.2(13) . . ?
C016 B2 H2 89.8(12) . . ?
C019 B2 C016 116.8(3) . . ?
C019 B2 H2 117.3(13) . . ?
C01X C01Y C01Z 120.0 . . ?
C01X C01Y C023 118.1(5) . . ?
C01Z C01Y C023 121.8(5) . . ?
C01Y C01X H01X 120.0 . . ?
C021 C01X C01Y 120.0 . . ?
C021 C01X H01X 120.0 . . ?
C01X C021 H021 120.0 . . ?
C01X C021 C022 120.0 . . ?
C022 C021 H021 120.0 . . ?
C021 C022 H022 120.0 . . ?
C020 C022 C021 120.0 . . ?
C020 C022 H022 120.0 . . ?
C022 C020 H020 120.0 . . ?
C01Z C020 C022 120.0 . . ?
C01Z C020 H020 120.0 . . ?
C01Y C01Z H01Z 120.0 . . ?
C020 C01Z C01Y 120.0 . . ?
C020 C01Z H01Z 120.0 . . ?
C01Y C023 H02A 109.5 . . ?
C01Y C023 H02B 109.5 . . ?
C01Y C023 H02C 109.5 . . ?
H02A C023 H02B 109.5 . . ?
H02A C023 H02C 109.5 . . ?
H02B C023 H02C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C1 C0 H0A 109.5 . . ?
C1 C0 H0B 109.5 . . ?
C1 C0 H0C 109.5 . . ?
C3 C1 C0 108.6(13) . . ?
C3 C1 C2 120.0 . . ?
C2 C1 C0 128.0(13) . . ?
C1 C3 H3 120.0 . . ?
C1 C3 C5 120.0 . . ?
C5 C3 H3 120.0 . . ?
C3 C5 H5 120.0 . . ?
C3 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C4 C6 C5 120.0 . . ?
C4 C6 H6 120.0 . . ?
C6 C4 H4 120.0 . . ?
C2 C4 C6 120.0 . . ?
C2 C4 H4 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C4 C2 C1 120.0 . . ?
C4 C2 H2A 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C01V 120.0 . . ?
C01V C9 H9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C7 P1 121.5(12) . . ?
C8 C7 C11 120.0 . . ?
C11 C7 P1 118.5(12) . . ?
C7 C11 H11 120.0 . . ?
C7 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C01V C10 C11 120.0 . . ?
C01V C10 H10 120.0 . . ?
C9 C01V H01V 120.0 . . ?
C10 C01V C9 120.0 . . ?
C10 C01V H01V 120.0 . . ?

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
P1 N1 B1 C00O -160.8(2) . . . . ?
P1 N1 B1 C00Q 77.4(3) . . . . ?
P1 N1 B1 C00Y -46.1(4) . . . . ?
P1 C24 C00V C01A -173.3(2) . . . . ?
P1 C24 C013 C01C 172.9(3) . . . . ?
P1 C00U C015 C01I -175.7(2) . . . . ?
P1 C00U C01F C01O 175.6(3) . . . . ?
P1 C011 C01T C01W 174.9(2) . . . . ?
P1 C011 C01J C01S -174.8(2) . . . . ?
P1 C7 C11 C10 179(2) . . . . ?
F002 C00R C00Z F006 -2.0(4) . . . . ?
F002 C00R C00Z C012 176.5(2) . . . . ?
F003 C00T C00X F008 0.0(4) . . . . ?
F003 C00T C00X C012 180.0(3) . . . . ?
F004 C014 C01H F00C -0.3(4) . . . . ?
F004 C014 C01H C01N 179.3(3) . . . . ?
F005 C00S C00W F00D 1.9(5) . . . . ?
F005 C00S C00W C01D -178.6(3) . . . . ?
F005 C00S C016 C017 177.9(3) . . . . ?
F005 C00S C016 B2 -3.9(4) . . . . ?
F006 C00Z C012 F009 0.4(4) . . . . ?
F006 C00Z C012 C00X -179.4(3) . . . . ?
F007 C010 C01G F00H -1.0(4) . . . . ?
F007 C010 C01G C01N -179.8(3) . . . . ?
F008 C00X C012 F009 -0.8(4) . . . . ?
F008 C00X C012 C00Z 179.0(3) . . . . ?
F00A C017 C01E F00F -0.6(5) . . . . ?
F00A C017 C01E C01D -179.9(3) . . . . ?
F00B C01B C01M F00I 0.8(5) . . . . ?
F00B C01B C01M C01P -179.5(3) . . . . ?
F00C C01H C01N F00J 1.0(5) . . . . ?
F00C C01H C01N C01G -179.4(3) . . . . ?
F00D C00W C01D F00G -0.9(5) . . . . ?
F00D C00W C01D C01E -179.5(3) . . . . ?
F00E C01L C01R F00K -1.6(5) . . . . ?
F00E C01L C01R C01P 178.4(3) . . . . ?
F00G C01D C01E F00F 0.5(5) . . . . ?
F00G C01D C01E C017 179.8(3) . . . . ?
F00H C01G C01N F00J -0.1(5) . . . . ?
F00H C01G C01N C01H -179.6(3) . . . . ?
F00I C01M C01P F00N 0.8(5) . . . . ?
F00I C01M C01P C01R 179.3(3) . . . . ?
N1 P1 C24 C00V -163.6(2) . . . . ?
N1 P1 C24 C013 23.3(3) . . . . ?
N1 P1 C00U C015 98.9(3) . . . . ?
N1 P1 C00U C01F -75.1(3) . . . . ?
N1 P1 C011 C01T 160.75(17) . . . . ?
N1 P1 C011 C01J -24.4(2) . . . . ?
N1 P1 C7 C8 31.4(17) . . . . ?
N1 P1 C7 C11 -147.7(13) . . . . ?
F00N C01P C01R F00K -1.2(6) . . . . ?
F00N C01P C01R C01L 178.7(3) . . . . ?
C00O C00R C00Z F006 179.7(3) . . . . ?
C00O C00R C00Z C012 -1.9(4) . . . . ?
C00O C00T C00X F008 179.3(3) . . . . ?
C00O C00T C00X C012 -0.8(4) . . . . ?
C24 P1 N1 B1 80.7(3) . . . . ?
C24 P1 C00U C015 -24.2(3) . . . . ?
C24 P1 C00U C01F 161.8(2) . . . . ?
C24 P1 C011 C01T -79.78(19) . . . . ?
C24 P1 C011 C01J 95.06(19) . . . . ?
C24 P1 C7 C8 155.7(12) . . . . ?
C24 P1 C7 C11 -23.4(18) . . . . ?
C24 C00V C01A C018 0.7(5) . . . . ?
C24 C013 C01C C018 0.4(5) . . . . ?
C00Q C010 C01G F00H 178.6(3) . . . . ?
C00Q C010 C01G C01N -0.3(5) . . . . ?
C00Q C014 C01H F00C -179.8(3) . . . . ?
C00Q C014 C01H C01N -0.3(5) . . . . ?
C00R C00O C00T F003 -179.7(2) . . . . ?
C00R C00O C00T C00X 1.1(4) . . . . ?
C00R C00O B1 N1 167.4(2) . . . . ?
C00R C00O B1 C00Q -68.2(3) . . . . ?
C00R C00O B1 C00Y 51.6(3) . . . . ?
C00R C00Z C012 F009 -178.0(3) . . . . ?
C00R C00Z C012 C00X 2.2(4) . . . . ?
C00S C00W C01D F00G 179.6(3) . . . . ?
C00S C00W C01D C01E 1.1(5) . . . . ?
C00S C016 C017 F00A -178.7(3) . . . . ?
C00S C016 C017 C01E 0.5(5) . . . . ?
C00S C016 B2 N2 -125.3(3) . . . . ?
C00S C016 B2 C019 115.0(3) . . . . ?
C00T C00O C00R F002 -178.1(2) . . . . ?
C00T C00O C00R C00Z 0.2(4) . . . . ?
C00T C00O B1 N1 -17.8(4) . . . . ?
C00T C00O B1 C00Q 106.6(3) . . . . ?
C00T C00O B1 C00Y -133.6(3) . . . . ?
C00T C00X C012 F009 179.3(3) . . . . ?
C00T C00X C012 C00Z -0.9(4) . . . . ?
C00U P1 N1 B1 -41.2(3) . . . . ?
C00U P1 C24 C00V -40.6(3) . . . . ?
C00U P1 C24 C013 146.3(2) . . . . ?
C00U P1 C011 C01T 39.20(19) . . . . ?
C00U P1 C011 C01J -145.95(17) . . . . ?
C00U P1 C7 C8 -86.0(15) . . . . ?
C00U P1 C7 C11 94.9(15) . . . . ?
C00U C015 C01I C01K 0.8(5) . . . . ?
C00U C01F C01O C01K -0.4(5) . . . . ?
C00V C24 C013 C01C -0.3(5) . . . . ?
C00W C00S C016 C017 -1.1(5) . . . . ?
C00W C00S C016 B2 177.1(3) . . . . ?
C00W C01D C01E F00F 179.1(3) . . . . ?
C00W C01D C01E C017 -1.7(5) . . . . ?
C010 C00Q C014 F004 179.8(2) . . . . ?
C010 C00Q C014 C01H -0.7(4) . . . . ?
C010 C00Q B1 N1 -122.5(3) . . . . ?
C010 C00Q B1 C00O 113.3(3) . . . . ?
C010 C00Q B1 C00Y -2.0(4) . . . . ?
C010 C01G C01N F00J 178.8(3) . . . . ?
C010 C01G C01N C01H -0.7(5) . . . . ?
C011 P1 N1 B1 -162.6(3) . . . . ?
C011 P1 C24 C00V 79.4(3) . . . . ?
C011 P1 C24 C013 -93.7(3) . . . . ?
C011 P1 C00U C015 -141.7(2) . . . . ?
C011 P1 C00U C01F 44.3(3) . . . . ?
C011 C01T C01W C01U 0.0 . . . . ?
C01T C011 C01J C01S 0.0 . . . . ?
C01T C01W C01U C01S 0.0 . . . . ?
C01W C01U C01S C01J 0.0 . . . . ?
C01U C01S C01J C011 0.0 . . . . ?
C01J C011 C01T C01W 0.0 . . . . ?
C013 C24 C00V C01A -0.2(5) . . . . ?
C014 C00Q C010 F007 -179.5(2) . . . . ?
C014 C00Q C010 C01G 0.9(4) . . . . ?
C014 C00Q B1 N1 60.0(3) . . . . ?
C014 C00Q B1 C00O -64.2(3) . . . . ?
C014 C00Q B1 C00Y -179.5(2) . . . . ?
C014 C01H C01N F00J -178.6(3) . . . . ?
C014 C01H C01N C01G 1.0(5) . . . . ?
C015 C00U C01F C01O 1.4(5) . . . . ?
C015 C01I C01K C01O 0.3(5) . . . . ?
C016 C00S C00W F00D -179.1(3) . . . . ?
C016 C00S C00W C01D 0.4(5) . . . . ?
C016 C017 C01E F00F -179.8(3) . . . . ?
C016 C017 C01E C01D 0.9(5) . . . . ?
C017 C016 B2 N2 52.8(4) . . . . ?
C017 C016 B2 C019 -67.0(4) . . . . ?
C019 C01B C01M F00I 180.0(3) . . . . ?
C019 C01B C01M C01P -0.4(5) . . . . ?
C019 C01L C01R F00K -179.4(3) . . . . ?
C019 C01L C01R C01P 0.6(6) . . . . ?
C01A C018 C01C C013 0.2(5) . . . . ?
C01B C019 C01L F00E -179.0(3) . . . . ?
C01B C019 C01L C01R -1.2(5) . . . . ?
C01B C019 B2 N2 -126.0(3) . . . . ?
C01B C019 B2 C016 -6.3(5) . . . . ?
C01B C01M C01P F00N -178.9(3) . . . . ?
C01B C01M C01P C01R -0.3(5) . . . . ?
C01C C018 C01A C00V -0.7(5) . . . . ?
C01F C00U C015 C01I -1.7(5) . . . . ?
C01I C01K C01O C01F -0.5(6) . . . . ?
C01L C019 C01B F00B -179.8(3) . . . . ?
C01L C019 C01B C01M 1.1(5) . . . . ?
C01L C019 B2 N2 58.6(4) . . . . ?
C01L C019 B2 C016 178.3(3) . . . . ?
C01M C01P C01R F00K -179.8(3) . . . . ?
C01M C01P C01R C01L 0.2(6) . . . . ?
B1 C00O C00R F002 -2.6(4) . . . . ?
B1 C00O C00R C00Z 175.6(3) . . . . ?
B1 C00O C00T F003 5.3(4) . . . . ?
B1 C00O C00T C00X -173.9(3) . . . . ?
B1 C00Q C010 F007 2.9(4) . . . . ?
B1 C00Q C010 C01G -176.7(3) . . . . ?
B1 C00Q C014 F004 -2.3(4) . . . . ?
B1 C00Q C014 C01H 177.2(3) . . . . ?
B2 C016 C017 F00A 3.1(5) . . . . ?
B2 C016 C017 C01E -177.7(3) . . . . ?
B2 C019 C01B F00B 4.6(5) . . . . ?
B2 C019 C01B C01M -174.5(3) . . . . ?
B2 C019 C01L F00E -2.9(4) . . . . ?
B2 C019 C01L C01R 174.8(3) . . . . ?
C01Y C01X C021 C022 0.0 . . . . ?
C01X C01Y C01Z C020 0.0 . . . . ?
C01X C021 C022 C020 0.0 . . . . ?
C021 C022 C020 C01Z 0.0 . . . . ?
C022 C020 C01Z C01Y 0.0 . . . . ?
C01Z C01Y C01X C021 0.0 . . . . ?
C023 C01Y C01X C021 -176.7(4) . . . . ?
C023 C01Y C01Z C020 176.6(5) . . . . ?
C0 C1 C3 C5 160.8(16) . . . . ?
C0 C1 C2 C4 -156.7(19) . . . . ?
C1 C3 C5 C6 0.0 . . . . ?
C3 C1 C2 C4 0.0 . . . . ?
C3 C5 C6 C4 0.0 . . . . ?
C5 C6 C4 C2 0.0 . . . . ?
C6 C4 C2 C1 0.0 . . . . ?
C2 C1 C3 C5 0.0 . . . . ?
C9 C8 C7 P1 -179(2) . . . . ?
C9 C8 C7 C11 0.0 . . . . ?
C8 C9 C01V C10 0.0 . . . . ?
C8 C7 C11 C10 0.0 . . . . ?
C7 P1 N1 B1 -153.0(10) . . . . ?
C7 P1 C24 C00V 73.9(11) . . . . ?
C7 P1 C24 C013 -99.2(11) . . . . ?
C7 P1 C00U C015 -146.0(8) . . . . ?
C7 P1 C00U C01F 39.9(8) . . . . ?
C7 C11 C10 C01V 0.0 . . . . ?
C11 C10 C01V C9 0.0 . . . . ?
C01V C9 C8 C7 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5f
_database_code_depnum_ccdc_archive 'CCDC 2379885'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2024-08-26 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;
_audit_creation_date             2024-06-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C50 H30 Al F10 N4 P2, Al C12 Cl2 F10, 1.9(C7 H8), C6 H5 F'
_chemical_formula_sum            'C81.30 H50.20 Al2 Cl2 F21 N4 P2'
_chemical_formula_weight         1668.85
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.3044(6)
_cell_length_b                   25.9421(11)
_cell_length_c                   19.9557(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.490(2)
_cell_angle_gamma                90
_cell_volume                     7469.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9693
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      68.313
_cell_measurement_theta_min      2.902
_shelx_estimated_absorpt_T_max   0.819
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    2.312
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0922 before and 0.0725 after correction.
The Ratio of minimum to maximum transmission is 0.8942.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3380
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            318927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.588
_diffrn_reflns_theta_min         2.901
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12022
_reflns_number_total             13718
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1150
_refine_ls_number_reflns         13718
_refine_ls_number_restraints     270
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.111
_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)+(0.0574P)²+5.5229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1196
_refine_special_details          ?
_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. Restrained distances
 F22-C02W \\sim F23-C75
 with sigma of 0.02
 C02W-C02T \\sim C75-C74
 with sigma of 0.02
 C02W-C02Y \\sim C75-C72
 with sigma of 0.02
 C02T-C02U \\sim C74-C02V
 with sigma of 0.02
 C02U-C02R \\sim C02V-C51
 with sigma of 0.02
 C02R-C02X \\sim C51-C73
 with sigma of 0.02
 C02X-C02Y \\sim C73-C72
 with sigma of 0.02
 F22-C02T \\sim F23-C74
 with sigma of 0.04
 F22-C02Y \\sim F23-C72
 with sigma of 0.04
 C02W-C02U \\sim C75-C02V
 with sigma of 0.04
 C02W-C02X \\sim C75-C73
 with sigma of 0.04
 C02T-C02R \\sim C74-C51
 with sigma of 0.04
 C02T-C02Y \\sim C74-C72
 with sigma of 0.04
 C02U-C02X \\sim C02V-C73
 with sigma of 0.04
 C02R-C02Y \\sim C51-C72
 with sigma of 0.04
 F23-C75 \\sim F21-C5A
 with sigma of 0.02
 C75-C74 \\sim C5A-C4A
 with sigma of 0.02
 C75-C72 \\sim C5A-C1A
 with sigma of 0.02
 C74-C02V \\sim C4A-C76
 with sigma of 0.02
 C02V-C51 \\sim C76-C3A
 with sigma of 0.02
 C51-C73 \\sim C3A-C2A
 with sigma of 0.02
 C73-C72 \\sim C2A-C1A
 with sigma of 0.02
 F23-C74 \\sim F21-C4A
 with sigma of 0.04
 F23-C72 \\sim F21-C1A
 with sigma of 0.04
 C75-C02V \\sim C5A-C76
 with sigma of 0.04
 C75-C73 \\sim C5A-C2A
 with sigma of 0.04
 C74-C51 \\sim C4A-C3A
 with sigma of 0.04
 C74-C72 \\sim C4A-C1A
 with sigma of 0.04
 C02V-C73 \\sim C76-C2A
 with sigma of 0.04
 C51-C72 \\sim C3A-C1A
 with sigma of 0.04
 C032-C033 \\sim C81-C77
 with sigma of 0.02
 C032-C02Z \\sim C81-C78
 with sigma of 0.02
 C033-C035 \\sim C77-C79
 with sigma of 0.02
 C035-C031 \\sim C79-C80
 with sigma of 0.02
 C031-C030 \\sim C80-C40
 with sigma of 0.02
 C030-C02Z \\sim C40-C78
 with sigma of 0.02
 C02Z-C034 \\sim C78-C0
 with sigma of 0.02
 C032-C035 \\sim C81-C79
 with sigma of 0.04
 C032-C030 \\sim C81-C40
 with sigma of 0.04
 C032-C034 \\sim C81-C0
 with sigma of 0.04
 C033-C031 \\sim C77-C80
 with sigma of 0.04
 C033-C02Z \\sim C77-C78
 with sigma of 0.04
 C035-C030 \\sim C79-C40
 with sigma of 0.04
 C031-C02Z \\sim C80-C78
 with sigma of 0.04
 C030-C034 \\sim C40-C0
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
F23 \\sim C75 \\sim C74 \\sim C72 \\sim C02V \\sim C73 \\sim C51: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F21 \\sim C5A \\sim C4A \\sim C1A \\sim C76 \\sim C2A \\sim C3A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F22 \\sim C02W \\sim C02T \\sim C02Y \\sim C02U \\sim C02X \\sim C02R: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C80) \\sim Ueq, Uanis(C0) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C79) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C034) \\sim Ueq, Uanis(C032) \\sim Ueq, Uanis(C033) \\sim Ueq,
Uanis(C02Z) \\sim Ueq, Uanis(C035) \\sim Ueq, Uanis(C030) \\sim Ueq,
Uanis(C031) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: F22(0.5) C02W(0.5) C02T(0.5) H02T(0.5) C02U(0.5) H02U(0.5)
 C02R(0.5) H02R(0.5) C02X(0.5) H02X(0.5) C02Y(0.5) H02Y(0.5) C032(0.6)
 H032(0.6) C033(0.6) H033(0.6) C035(0.6) H035(0.6) C031(0.6) H031(0.6)
 C030(0.6) H030(0.6) C02Z(0.6) C034(0.6) H03A(0.6) H03B(0.6) H03C(0.6) F23(0.3)
 C75(0.3) C74(0.3) H74(0.3) C02V(0.3) H02V(0.3) C51(0.3) H51(0.3) C73(0.3)
 H73(0.3) C72(0.3) H72(0.3) F21(0.2) C5A(0.2) C4A(0.2) H4A(0.2) C76(0.2)
 H76(0.2) C3A(0.2) H3A(0.2) C2A(0.2) H2A(0.2) C1A(0.2) H1A(0.2) C0(0.3)
 H0A(0.3) H0B(0.3) H0C(0.3) C80(0.3) H80(0.3) C79(0.3) H79(0.3) C77(0.3)
 H77(0.3) C81(0.3) H81(0.3) C78(0.3) C40(0.3) H40(0.3)
5.a Aromatic/amide H refined with riding coordinates:
 C41(H41), C26(H26), C45(H45), C31(H31), C27(H27), C34(H34), C14(H14),
 C10(H10), C47(H47), C44(H44), C22(H22), C28(H28), C42(H42), C38(H38), C43(H43),
  C35(H35), C12(H12), C36(H36), C25(H25), C52(H52), C24(H24), C23(H23),
 C13(H13), C30(H30), C48(H48), C11(H11), C49(H49), C37(H37), C29(H29), C54(H54),
  C50(H50), C58(H58), C57(H57), C53(H53), C59(H59), C02T(H02T), C02U(H02U),
 C02R(H02R), C02X(H02X), C02Y(H02Y), C032(H032), C033(H033), C035(H035),
 C031(H031), C030(H030), C74(H74), C02V(H02V), C51(H51), C73(H73), C72(H72),
 C4A(H4A), C76(H76), C3A(H3A), C2A(H2A), C1A(H1A), C80(H80), C79(H79), C77(H77),
  C81(H81), C40(H40)
5.b Fitted hexagon refined as free rotating group:
 C02W(C02T,C02U,C02R,C02X,C02Y), C032(C033,C035,C031,C030,C02Z), C75(C74,C02V,
 C51,C73,C72), C5A(C4A,C76,C3A,C2A,C1A), C80(C79,C77,C81,C78,C40)
5.c Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C034(H03A,H03B,H03C), C0(H0A,H0B,H0C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
P2 P 0.75679(3) 0.14136(2) 0.56040(3) 0.02150(11) Uani 1 1 d . . . . .
P1 P 0.37452(3) 0.12630(2) 0.36731(3) 0.02248(11) Uani 1 1 d . . . . .
Al1 Al 0.55661(4) 0.18888(2) 0.46271(3) 0.02134(13) Uani 1 1 d . . . . .
Cl1 Cl 1.01413(4) 0.41409(3) 0.68720(4) 0.05255(17) Uani 1 1 d . . . . .
Cl2 Cl 0.93889(5) 0.51142(3) 0.77545(3) 0.05464(18) Uani 1 1 d . . . . .
Al2 Al 0.92321(5) 0.47950(3) 0.67186(3) 0.03287(15) Uani 1 1 d . . . . .
F6 F 0.45546(9) 0.29817(5) 0.45087(7) 0.0381(3) Uani 1 1 d . . . . .
F5 F 0.63744(9) 0.30393(5) 0.47958(7) 0.0393(3) Uani 1 1 d . . . . .
F16 F 0.76494(10) 0.50163(6) 0.51795(7) 0.0444(3) Uani 1 1 d . . . . .
F11 F 1.07999(9) 0.49433(6) 0.59241(8) 0.0437(3) Uani 1 1 d . . . . .
F1 F 0.57870(12) 0.16684(6) 0.31538(8) 0.0489(4) Uani 1 1 d . . . . .
F10 F 0.53390(11) 0.15628(6) 0.60717(8) 0.0486(4) Uani 1 1 d . . . . .
F20 F 0.79946(11) 0.40614(6) 0.72695(8) 0.0508(4) Uani 1 1 d . . . . .
F15 F 0.82616(10) 0.58251(6) 0.62393(9) 0.0472(4) Uani 1 1 d . . . . .
F7 F 0.37472(11) 0.34409(6) 0.53465(9) 0.0518(4) Uani 1 1 d . . . . .
F14 F 0.83974(11) 0.65505(6) 0.53170(10) 0.0551(4) Uani 1 1 d . . . . .
F12 F 1.09560(11) 0.56863(7) 0.50446(9) 0.0531(4) Uani 1 1 d . . . . .
F4 F 0.70813(12) 0.35932(6) 0.39688(9) 0.0551(4) Uani 1 1 d . . . . .
F13 F 0.97284(12) 0.64811(6) 0.47084(9) 0.0550(4) Uani 1 1 d . . . . .
N1 N 0.48426(11) 0.12957(6) 0.41848(8) 0.0224(3) Uani 1 1 d . . . . .
N2 N 0.64895(11) 0.13898(6) 0.50582(8) 0.0224(3) Uani 1 1 d . . . . .
F2 F 0.64474(14) 0.22417(7) 0.23116(9) 0.0642(5) Uani 1 1 d . . . . .
F3 F 0.70852(14) 0.32002(7) 0.27024(10) 0.0667(5) Uani 1 1 d . . . . .
F8 F 0.37919(15) 0.29891(8) 0.65831(10) 0.0714(5) Uani 1 1 d . . . . .
F9 F 0.45835(15) 0.20476(8) 0.69372(9) 0.0715(5) Uani 1 1 d . . . . .
N3 N 0.62190(11) 0.08778(6) 0.48703(9) 0.0243(3) Uani 1 1 d . . . . .
F17 F 0.58785(12) 0.47545(9) 0.46814(10) 0.0803(6) Uani 1 1 d . . . . .
N4 N 0.47997(13) -0.00765(7) 0.40732(10) 0.0345(4) Uani 1 1 d . . . . .
F19 F 0.62016(14) 0.37990(8) 0.67495(12) 0.0748(6) Uani 1 1 d . . . . .
F18 F 0.51305(13) 0.41420(10) 0.54530(14) 0.0953(8) Uani 1 1 d . . . . .
C1 C 0.53794(14) 0.08546(8) 0.44330(10) 0.0230(4) Uani 1 1 d . . . . .
C21 C 0.83223(14) 0.11101(8) 0.51997(11) 0.0253(4) Uani 1 1 d . . . . .
C32 C 0.35912(14) 0.10299(8) 0.27958(10) 0.0261(4) Uani 1 1 d . . . . .
C2 C 0.50441(14) 0.03366(8) 0.42314(10) 0.0256(4) Uani 1 1 d . . . . .
C15 C 0.50017(14) 0.22510(8) 0.52630(11) 0.0269(4) Uani 1 1 d . . . . .
C33 C 0.31279(14) 0.08629(8) 0.40974(11) 0.0271(4) Uani 1 1 d . . . . .
C39 C 0.77060(14) 0.11252(8) 0.64459(10) 0.0249(4) Uani 1 1 d . . . . .
C9 C 0.78473(13) 0.20817(8) 0.57417(10) 0.0243(4) Uani 1 1 d . . . . .
C3 C 0.60206(13) 0.23318(8) 0.39979(11) 0.0263(4) Uani 1 1 d . . . . .
C46 C 0.32981(14) 0.19026(8) 0.35900(11) 0.0273(4) Uani 1 1 d . . . . .
C8 C 0.63736(15) 0.28258(9) 0.41824(11) 0.0303(4) Uani 1 1 d . . . . .
C41 C 0.84829(15) 0.12494(9) 0.70326(11) 0.0303(5) Uani 1 1 d . . . . .
H41 H 0.893029 0.148660 0.698316 0.036 Uiso 1 1 calc R U . . .
C26 C 0.80725(16) 0.11084(9) 0.44610(12) 0.0324(5) Uani 1 1 d . . . . .
H26 H 0.750068 0.125569 0.417663 0.039 Uiso 1 1 calc R U . . .
C61 C 0.73317(16) 0.47156(9) 0.56030(12) 0.0346(5) Uani 1 1 d . . . . .
C60 C 0.79137(15) 0.45638(8) 0.62625(11) 0.0303(4) Uani 1 1 d . . . . .
C45 C 0.70473(15) 0.07795(8) 0.65233(11) 0.0300(4) Uani 1 1 d . . . . .
H45 H 0.651771 0.069501 0.612716 0.036 Uiso 1 1 calc R U . . .
C66 C 0.95160(15) 0.53463(9) 0.61226(12) 0.0326(5) Uani 1 1 d . . . . .
C31 C 0.27107(16) 0.10767(9) 0.22815(12) 0.0343(5) Uani 1 1 d . . . . .
H31 H 0.222554 0.124380 0.239486 0.041 Uiso 1 1 calc R U . . .
C67 C 1.01895(15) 0.53373(9) 0.58009(12) 0.0342(5) Uani 1 1 d . . . . .
C27 C 0.43080(16) 0.07987(9) 0.26198(11) 0.0316(5) Uani 1 1 d . . . . .
H27 H 0.490995 0.077267 0.296381 0.038 Uiso 1 1 calc R U . . .
C20 C 0.45829(15) 0.27367(9) 0.51087(11) 0.0296(4) Uani 1 1 d . . . . .
C34 C 0.34158(16) 0.08622(10) 0.48368(12) 0.0347(5) Uani 1 1 d . . . . .
H34 H 0.393881 0.106060 0.510161 0.042 Uiso 1 1 calc R U . . .
C14 C 0.75376(15) 0.23602(8) 0.62165(11) 0.0301(4) Uani 1 1 d . . . . .
H14 H 0.718090 0.219441 0.646235 0.036 Uiso 1 1 calc R U . . .
C10 C 0.83654(15) 0.23247(9) 0.53778(12) 0.0327(5) Uani 1 1 d . . . . .
H10 H 0.857159 0.213762 0.504937 0.039 Uiso 1 1 calc R U . . .
C47 C 0.35319(15) 0.22478(9) 0.31403(11) 0.0324(5) Uani 1 1 d . . . . .
H47 H 0.392081 0.214084 0.288171 0.039 Uiso 1 1 calc R U . . .
C71 C 0.89450(16) 0.57729(9) 0.59525(13) 0.0356(5) Uani 1 1 d . . . . .
C4 C 0.60835(16) 0.21522(9) 0.33751(13) 0.0339(5) Uani 1 1 d . . . . .
C7 C 0.67418(16) 0.31200(9) 0.37647(14) 0.0381(5) Uani 1 1 d . . . . .
C44 C 0.71712(17) 0.05600(9) 0.71830(12) 0.0355(5) Uani 1 1 d . . . . .
H44 H 0.672453 0.032459 0.723789 0.043 Uiso 1 1 calc R U . . .
C16 C 0.49644(16) 0.20397(9) 0.58786(13) 0.0359(5) Uani 1 1 d . . . . .
C22 C 0.91631(15) 0.08953(9) 0.56141(12) 0.0314(5) Uani 1 1 d . . . . .
H22 H 0.933565 0.089786 0.611770 0.038 Uiso 1 1 calc R U . . .
C28 C 0.41363(19) 0.06069(10) 0.19387(13) 0.0408(6) Uani 1 1 d . . . . .
H28 H 0.462260 0.044999 0.181533 0.049 Uiso 1 1 calc R U . . .
C69 C 0.96746(17) 0.61190(9) 0.51749(13) 0.0390(5) Uani 1 1 d . . . . .
C42 C 0.85957(16) 0.10249(10) 0.76849(12) 0.0372(5) Uani 1 1 d . . . . .
H42 H 0.912484 0.110597 0.808325 0.045 Uiso 1 1 calc R U . . .
C38 C 0.23629(16) 0.05678(9) 0.37112(13) 0.0361(5) Uani 1 1 d . . . . .
H38 H 0.216881 0.056149 0.320668 0.043 Uiso 1 1 calc R U . . .
C68 C 1.02872(16) 0.57122(10) 0.53432(13) 0.0382(5) Uani 1 1 d . . . . .
C43 C 0.79397(17) 0.06820(10) 0.77593(12) 0.0376(5) Uani 1 1 d . . . . .
H43 H 0.801949 0.053031 0.820914 0.045 Uiso 1 1 calc R U . . .
C35 C 0.29400(17) 0.05722(10) 0.51882(13) 0.0402(5) Uani 1 1 d . . . . .
H35 H 0.313845 0.057040 0.569286 0.048 Uiso 1 1 calc R U . . .
C65 C 0.74860(17) 0.42498(9) 0.66205(13) 0.0370(5) Uani 1 1 d . . . . .
C12 C 0.82740(17) 0.31183(9) 0.59701(14) 0.0393(5) Uani 1 1 d . . . . .
H12 H 0.842318 0.347356 0.604921 0.047 Uiso 1 1 calc R U . . .
C36 C 0.21752(18) 0.02857(10) 0.48000(14) 0.0422(6) Uani 1 1 d . . . . .
H36 H 0.184674 0.008916 0.503987 0.051 Uiso 1 1 calc R U . . .
C25 C 0.86640(18) 0.08902(10) 0.41440(13) 0.0401(6) Uani 1 1 d . . . . .
H25 H 0.849833 0.089024 0.364086 0.048 Uiso 1 1 calc R U . . .
C19 C 0.41708(16) 0.29857(9) 0.55348(14) 0.0376(5) Uani 1 1 d . . . . .
C52 C 0.27123(16) 0.20549(10) 0.39596(13) 0.0371(5) Uani 1 1 d . . . . .
H52 H 0.254866 0.181921 0.426228 0.045 Uiso 1 1 calc R U . . .
C70 C 0.89979(17) 0.61545(9) 0.54849(14) 0.0401(6) Uani 1 1 d . . . . .
C24 C 0.94940(18) 0.06726(10) 0.45566(14) 0.0417(6) Uani 1 1 d . . . . .
H24 H 0.989146 0.051902 0.433561 0.050 Uiso 1 1 calc R U . . .
C23 C 0.97478(17) 0.06777(10) 0.52904(14) 0.0393(5) Uani 1 1 d . . . . .
H23 H 1.032259 0.053221 0.557225 0.047 Uiso 1 1 calc R U . . .
C13 C 0.77500(17) 0.28773(9) 0.63291(12) 0.0368(5) Uani 1 1 d . . . . .
H13 H 0.753815 0.306798 0.665143 0.044 Uiso 1 1 calc R U . . .
C30 C 0.25508(18) 0.08780(11) 0.16071(12) 0.0434(6) Uani 1 1 d . . . . .
H30 H 0.195176 0.090311 0.125897 0.052 Uiso 1 1 calc R U . . .
C48 C 0.31929(18) 0.27475(10) 0.30735(14) 0.0422(6) Uani 1 1 d . . . . .
H48 H 0.335670 0.298588 0.277393 0.051 Uiso 1 1 calc R U . . .
C6 C 0.67563(18) 0.29213(10) 0.31317(14) 0.0427(6) Uani 1 1 d . . . . .
C11 C 0.85769(17) 0.28439(9) 0.55010(14) 0.0397(5) Uani 1 1 d . . . . .
H11 H 0.893538 0.301158 0.525811 0.048 Uiso 1 1 calc R U . . .
C49 C 0.26172(18) 0.28985(10) 0.34425(15) 0.0471(6) Uani 1 1 d . . . . .
H49 H 0.238730 0.324153 0.339605 0.057 Uiso 1 1 calc R U . . .
C37 C 0.18877(18) 0.02840(11) 0.40679(15) 0.0459(6) Uani 1 1 d . . . . .
H37 H 0.136090 0.008730 0.380605 0.055 Uiso 1 1 calc R U . . .
C5 C 0.64293(19) 0.24329(10) 0.29327(13) 0.0413(6) Uani 1 1 d . . . . .
C62 C 0.64056(18) 0.45819(12) 0.53263(15) 0.0496(7) Uani 1 1 d . . . . .
C64 C 0.65705(19) 0.41047(10) 0.63669(17) 0.0488(7) Uani 1 1 d . . . . .
C18 C 0.4179(2) 0.27518(11) 0.61526(14) 0.0468(6) Uani 1 1 d . . . . .
C29 C 0.3262(2) 0.06435(11) 0.14405(13) 0.0467(6) Uani 1 1 d . . . . .
H29 H 0.314733 0.050599 0.097785 0.056 Uiso 1 1 calc R U . . .
C54 C 0.4473(2) 0.44541(11) 0.23374(16) 0.0491(6) Uani 1 1 d . . . . .
H54 H 0.466369 0.454859 0.194727 0.059 Uiso 1 1 calc R U . . .
C55 C 0.3704(2) 0.46846(11) 0.24248(15) 0.0502(6) Uani 1 1 d . . . . .
C50 C 0.23716(18) 0.25549(11) 0.38796(16) 0.0474(6) Uani 1 1 d . . . . .
H50 H 0.196810 0.266187 0.412591 0.057 Uiso 1 1 calc R U . . .
C63 C 0.60279(19) 0.42768(12) 0.57159(18) 0.0573(8) Uani 1 1 d . . . . .
C17 C 0.4577(2) 0.22745(11) 0.63302(14) 0.0468(6) Uani 1 1 d . . . . .
C58 C 0.3921(2) 0.41607(12) 0.34629(18) 0.0581(8) Uani 1 1 d . . . . .
H58 H 0.372638 0.405939 0.384840 0.070 Uiso 1 1 calc R U . . .
C57 C 0.3426(2) 0.45233(12) 0.29890(16) 0.0546(7) Uani 1 1 d . . . . .
H57 H 0.288480 0.466745 0.304569 0.066 Uiso 1 1 calc R U . . .
C53 C 0.4964(2) 0.40877(12) 0.28146(18) 0.0580(8) Uani 1 1 d . . . . .
H53 H 0.549369 0.393292 0.275089 0.070 Uiso 1 1 calc R U . . .
C59 C 0.4701(2) 0.39424(13) 0.33818(19) 0.0636(8) Uani 1 1 d . . . . .
H59 H 0.505133 0.369468 0.371355 0.076 Uiso 1 1 calc R U . . .
C56 C 0.3184(3) 0.50938(15) 0.19264(19) 0.0746(10) Uani 1 1 d . . . . .
H56A H 0.326395 0.542419 0.217791 0.112 Uiso 1 1 calc R U . . .
H56B H 0.252403 0.500457 0.174487 0.112 Uiso 1 1 calc R U . . .
H56C H 0.342153 0.512181 0.152858 0.112 Uiso 1 1 calc R U . . .
F22 F 1.0943(3) 0.7034(2) 0.6041(2) 0.0818(13) Uani 0.5 1 d D U P A 1
C02W C 1.0535(7) 0.7469(4) 0.6154(5) 0.055(2) Uani 0.5 1 d DG U P A 1
C02T C 0.9892(7) 0.7728(4) 0.5596(4) 0.051(3) Uani 0.5 1 d DG U P A 1
H02T H 0.972616 0.759566 0.512586 0.062 Uiso 0.5 1 calc R U P A 1
C02U C 0.9490(7) 0.8181(4) 0.5725(6) 0.061(3) Uani 0.5 1 d DG U P A 1
H02U H 0.904987 0.835861 0.534295 0.073 Uiso 0.5 1 calc R U P A 1
C02R C 0.9732(8) 0.8375(4) 0.6412(7) 0.058(3) Uani 0.5 1 d DG U P A 1
H02R H 0.945732 0.868500 0.649990 0.070 Uiso 0.5 1 calc R U P A 1
C02X C 1.0376(8) 0.8116(5) 0.6970(5) 0.061(3) Uani 0.5 1 d DG U P A 1
H02X H 1.054107 0.824844 0.743977 0.073 Uiso 0.5 1 calc R U P A 1
C02Y C 1.0777(7) 0.7663(5) 0.6841(5) 0.065(3) Uani 0.5 1 d DG U P A 1
H02Y H 1.121739 0.748550 0.722270 0.077 Uiso 0.5 1 calc R U P A 1
C032 C 0.1831(3) 0.2173(2) 0.6282(2) 0.080(2) Uani 0.6 1 d DG U P B 1
H032 H 0.225577 0.216369 0.602728 0.096 Uiso 0.6 1 calc R U P B 1
C033 C 0.1460(4) 0.26411(17) 0.6396(3) 0.108(3) Uani 0.6 1 d DG U P B 1
H033 H 0.163093 0.295114 0.621811 0.129 Uiso 0.6 1 calc R U P B 1
C035 C 0.0839(4) 0.26553(17) 0.6769(3) 0.089(2) Uani 0.6 1 d DG U P B 1
H035 H 0.058497 0.297501 0.684611 0.106 Uiso 0.6 1 calc R U P B 1
C031 C 0.0588(3) 0.2202(2) 0.7028(3) 0.122(8) Uani 0.6 1 d DG U P B 1
H031 H 0.016385 0.221143 0.728329 0.147 Uiso 0.6 1 calc R U P B 1
C030 C 0.0960(3) 0.17340(17) 0.6915(3) 0.0731(18) Uani 0.6 1 d DG U P B 1
H030 H 0.078868 0.142398 0.709246 0.088 Uiso 0.6 1 calc R U P B 1
C02Z C 0.1581(3) 0.17198(16) 0.6542(3) 0.075(2) Uani 0.6 1 d DG U P B 1
C034 C 0.1996(5) 0.1293(4) 0.6432(5) 0.106(3) Uani 0.6 1 d D U P B 1
H03A H 0.241031 0.137810 0.616491 0.159 Uiso 0.6 1 calc R U P B 1
H03B H 0.152714 0.104600 0.616037 0.159 Uiso 0.6 1 calc R U P B 1
H03C H 0.235697 0.114067 0.689042 0.159 Uiso 0.6 1 calc R U P B 1
F23 F 0.9403(7) 0.8674(4) 0.6439(5) 0.105(3) Uani 0.3 1 d D U P C 2
C75 C 0.9861(8) 0.8231(4) 0.6329(6) 0.035(3) Uani 0.3 1 d DG U P C 2
C74 C 0.9615(8) 0.7984(4) 0.5674(6) 0.038(3) Uani 0.3 1 d DG U P C 2
H74 H 0.913608 0.812100 0.527839 0.046 Uiso 0.3 1 calc R U P C 2
C02V C 1.0071(8) 0.7535(4) 0.5599(6) 0.037(3) Uani 0.3 1 d DG U P C 2
H02V H 0.990269 0.736580 0.515210 0.045 Uiso 0.3 1 calc R U P C 2
C51 C 1.0772(8) 0.7334(5) 0.6179(7) 0.047(3) Uani 0.3 1 d DG U P C 2
H51 H 1.108285 0.702750 0.612755 0.056 Uiso 0.3 1 calc R U P C 2
C73 C 1.1017(8) 0.7582(6) 0.6833(6) 0.041(3) Uani 0.3 1 d DG U P C 2
H73 H 1.149643 0.744440 0.722929 0.049 Uiso 0.3 1 calc R U P C 2
C72 C 1.0562(9) 0.8030(6) 0.6908(5) 0.040(3) Uani 0.3 1 d DG U P C 2
H72 H 1.072984 0.819959 0.735560 0.048 Uiso 0.3 1 calc R U P C 2
F21 F 0.8822(9) 0.8378(6) 0.5244(7) 0.108(4) Uani 0.2 1 d D U P D 3
C5A C 0.9538(19) 0.8107(12) 0.5737(13) 0.085(7) Uani 0.2 1 d DG U P D 3
C4A C 0.981(2) 0.7648(12) 0.5509(11) 0.086(8) Uani 0.2 1 d DG U P D 3
H4A H 0.952337 0.753551 0.503279 0.103 Uiso 0.2 1 calc R U P D 3
C76 C 1.051(2) 0.7354(10) 0.5976(14) 0.085(7) Uani 0.2 1 d DG U P D 3
H76 H 1.069953 0.703968 0.581999 0.102 Uiso 0.2 1 calc R U P D 3
C3A C 1.0936(19) 0.7518(11) 0.6672(12) 0.079(7) Uani 0.2 1 d DG U P D 3
H3A H 1.141317 0.731692 0.699197 0.095 Uiso 0.2 1 calc R U P D 3
C2A C 1.0661(19) 0.7977(12) 0.6901(11) 0.083(8) Uani 0.2 1 d DG U P D 3
H2A H 1.095067 0.809001 0.737677 0.099 Uiso 0.2 1 calc R U P D 3
C1A C 0.996(2) 0.8272(11) 0.6433(14) 0.078(7) Uani 0.2 1 d DG U P D 3
H1A H 0.977450 0.858584 0.658959 0.094 Uiso 0.2 1 calc R U P D 3
C0 C 0.0528(8) 0.2204(6) 0.7043(9) 0.082(10) Uani 0.3 1 d D U P E 2
H0A H -0.010111 0.221586 0.669630 0.124 Uiso 0.3 1 calc R U P E 2
H0B H 0.071584 0.255085 0.722879 0.124 Uiso 0.3 1 calc R U P E 2
H0C H 0.053845 0.197330 0.743431 0.124 Uiso 0.3 1 calc R U P E 2
C80 C 0.2061(9) 0.1412(4) 0.6386(8) 0.26(3) Uani 0.3 1 d DG U P E 2
H80 H 0.228442 0.107002 0.639298 0.316 Uiso 0.3 1 calc R U P E 2
C79 C 0.2355(7) 0.1797(5) 0.6026(5) 0.085(4) Uani 0.3 1 d DG U P E 2
H79 H 0.278013 0.171728 0.578598 0.102 Uiso 0.3 1 calc R U P E 2
C77 C 0.2027(8) 0.2297(4) 0.6016(6) 0.120(7) Uani 0.3 1 d DG U P E 2
H77 H 0.222869 0.256011 0.576964 0.144 Uiso 0.3 1 calc R U P E 2
C81 C 0.1405(8) 0.2413(4) 0.6367(7) 0.084(5) Uani 0.3 1 d DG U P E 2
H81 H 0.118153 0.275567 0.636029 0.101 Uiso 0.3 1 calc R U P E 2
C78 C 0.1111(7) 0.2029(6) 0.6727(6) 0.100(5) Uani 0.3 1 d DG U P E 2
C40 C 0.1438(10) 0.1528(5) 0.6737(7) 0.098(6) Uani 0.3 1 d DG U P E 2
H40 H 0.123724 0.126558 0.698365 0.117 Uiso 0.3 1 calc R U P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
P2 N2 1.6475(16) . ?
P2 C21 1.796(2) . ?
P2 C39 1.786(2) . ?
P2 C9 1.784(2) . ?
P1 N1 1.6511(16) . ?
P1 C32 1.792(2) . ?
P1 C33 1.795(2) . ?
P1 C46 1.781(2) . ?
Al1 N1 1.9289(17) . ?
Al1 N2 1.8979(17) . ?
Al1 C15 1.993(2) . ?
Al1 C3 1.991(2) . ?
Cl1 Al2 2.1506(9) . ?
Cl2 Al2 2.1648(9) . ?
Al2 C60 2.008(2) . ?
Al2 C66 1.998(3) . ?
F6 C20 1.344(3) . ?
F5 C8 1.343(3) . ?
F16 C61 1.354(3) . ?
F11 C67 1.351(3) . ?
F1 C4 1.357(3) . ?
F10 C16 1.364(3) . ?
F20 C65 1.360(3) . ?
F15 C71 1.356(3) . ?
F7 C19 1.339(3) . ?
F14 C70 1.344(3) . ?
F12 C68 1.347(3) . ?
F4 C7 1.342(3) . ?
F13 C69 1.344(3) . ?
N1 C1 1.399(3) . ?
N2 N3 1.405(2) . ?
F2 C5 1.344(3) . ?
F3 C6 1.341(3) . ?
F8 C18 1.344(3) . ?
F9 C17 1.344(3) . ?
N3 C1 1.291(3) . ?
F17 C62 1.347(3) . ?
N4 C2 1.144(3) . ?
F19 C64 1.348(3) . ?
F18 C63 1.343(3) . ?
C1 C2 1.447(3) . ?
C21 C26 1.394(3) . ?
C21 C22 1.393(3) . ?
C32 C31 1.400(3) . ?
C32 C27 1.394(3) . ?
C15 C20 1.400(3) . ?
C15 C16 1.364(3) . ?
C33 C34 1.392(3) . ?
C33 C38 1.396(3) . ?
C39 C41 1.400(3) . ?
C39 C45 1.396(3) . ?
C9 C14 1.394(3) . ?
C9 C10 1.392(3) . ?
C3 C8 1.392(3) . ?
C3 C4 1.361(3) . ?
C46 C47 1.396(3) . ?
C46 C52 1.395(3) . ?
C8 C7 1.381(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.386(3) . ?
C61 C60 1.378(3) . ?
C61 C62 1.383(3) . ?
C60 C65 1.384(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.388(3) . ?
C66 C67 1.384(3) . ?
C66 C71 1.380(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.385(3) . ?
C67 C68 1.376(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(3) . ?
C20 C19 1.377(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.381(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.386(3) . ?
C71 C70 1.381(4) . ?
C4 C5 1.379(3) . ?
C7 C6 1.371(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.380(3) . ?
C16 C17 1.375(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(4) . ?
C69 C68 1.377(4) . ?
C69 C70 1.375(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.387(3) . ?
C43 H43 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.385(4) . ?
C65 C64 1.374(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(4) . ?
C12 C11 1.374(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.383(4) . ?
C19 C18 1.370(4) . ?
C52 H52 0.9500 . ?
C52 C50 1.387(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.384(4) . ?
C23 H23 0.9500 . ?
C13 H13 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.381(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.380(4) . ?
C6 C5 1.372(4) . ?
C11 H11 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.384(4) . ?
C37 H37 0.9500 . ?
C62 C63 1.365(4) . ?
C64 C63 1.363(4) . ?
C18 C17 1.373(4) . ?
C29 H29 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.382(4) . ?
C54 C53 1.378(4) . ?
C55 C57 1.394(4) . ?
C55 C56 1.491(4) . ?
C50 H50 0.9500 . ?
C58 H58 0.9500 . ?
C58 C57 1.369(4) . ?
C58 C59 1.378(4) . ?
C57 H57 0.9500 . ?
C53 H53 0.9500 . ?
C53 C59 1.375(4) . ?
C59 H59 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
F22 C02W 1.343(9) . ?
C02W C02T 1.3900 . ?
C02W C02Y 1.3900 . ?
C02T H02T 0.9500 . ?
C02T C02U 1.3900 . ?
C02U H02U 0.9500 . ?
C02U C02R 1.3900 . ?
C02R H02R 0.9500 . ?
C02R C02X 1.3900 . ?
C02X H02X 0.9500 . ?
C02X C02Y 1.3900 . ?
C02Y H02Y 0.9500 . ?
C032 H032 0.9500 . ?
C032 C033 1.3900 . ?
C032 C02Z 1.3900 . ?
C033 H033 0.9500 . ?
C033 C035 1.3900 . ?
C035 H035 0.9500 . ?
C035 C031 1.3900 . ?
C031 H031 0.9500 . ?
C031 C030 1.3900 . ?
C030 H030 0.9500 . ?
C030 C02Z 1.3900 . ?
C02Z C034 1.331(9) . ?
C034 H03A 0.9800 . ?
C034 H03B 0.9800 . ?
C034 H03C 0.9800 . ?
F23 C75 1.401(10) . ?
C75 C74 1.3900 . ?
C75 C72 1.3900 . ?
C74 H74 0.9500 . ?
C74 C02V 1.3900 . ?
C02V H02V 0.9500 . ?
C02V C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C72 1.3900 . ?
C72 H72 0.9500 . ?
F21 C5A 1.395(14) . ?
C5A C4A 1.3900 . ?
C5A C1A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C76 1.3900 . ?
C76 H76 0.9500 . ?
C76 C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C2A 1.3900 . ?
C2A H2A 0.9500 . ?
C2A C1A 1.3900 . ?
C1A H1A 0.9500 . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C0 C78 1.331(13) . ?
C80 H80 0.9500 . ?
C80 C79 1.3900 . ?
C80 C40 1.3900 . ?
C79 H79 0.9500 . ?
C79 C77 1.3900 . ?
C77 H77 0.9500 . ?
C77 C81 1.3900 . ?
C81 H81 0.9500 . ?
C81 C78 1.3900 . ?
C78 C40 1.3900 . ?
C40 H40 0.9500 . ?

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
N2 P2 C21 109.81(9) . . ?
N2 P2 C39 112.60(9) . . ?
N2 P2 C9 105.90(9) . . ?
C39 P2 C21 110.29(10) . . ?
C9 P2 C21 109.75(9) . . ?
C9 P2 C39 108.36(9) . . ?
N1 P1 C32 113.37(9) . . ?
N1 P1 C33 108.96(9) . . ?
N1 P1 C46 106.83(9) . . ?
C32 P1 C33 110.34(10) . . ?
C46 P1 C32 107.59(10) . . ?
C46 P1 C33 109.65(10) . . ?
N1 Al1 C15 111.28(8) . . ?
N1 Al1 C3 116.09(8) . . ?
N2 Al1 N1 83.70(7) . . ?
N2 Al1 C15 116.64(8) . . ?
N2 Al1 C3 108.40(8) . . ?
C3 Al1 C15 116.51(9) . . ?
Cl1 Al2 Cl2 107.79(4) . . ?
C60 Al2 Cl1 109.47(7) . . ?
C60 Al2 Cl2 108.75(7) . . ?
C66 Al2 Cl1 112.99(7) . . ?
C66 Al2 Cl2 108.53(7) . . ?
C66 Al2 C60 109.21(9) . . ?
P1 N1 Al1 129.36(10) . . ?
C1 N1 P1 122.20(13) . . ?
C1 N1 Al1 108.11(12) . . ?
P2 N2 Al1 134.78(10) . . ?
N3 N2 P2 110.67(12) . . ?
N3 N2 Al1 114.54(12) . . ?
C1 N3 N2 111.26(16) . . ?
N1 C1 C2 123.31(17) . . ?
N3 C1 N1 122.37(18) . . ?
N3 C1 C2 114.31(18) . . ?
C26 C21 P2 119.07(16) . . ?
C22 C21 P2 120.91(16) . . ?
C22 C21 C26 120.0(2) . . ?
C31 C32 P1 117.87(17) . . ?
C27 C32 P1 122.22(16) . . ?
C27 C32 C31 119.89(19) . . ?
N4 C2 C1 178.4(2) . . ?
C20 C15 Al1 123.23(16) . . ?
C16 C15 Al1 122.78(17) . . ?
C16 C15 C20 113.96(19) . . ?
C34 C33 P1 118.07(16) . . ?
C34 C33 C38 119.7(2) . . ?
C38 C33 P1 122.22(17) . . ?
C41 C39 P2 119.44(16) . . ?
C45 C39 P2 120.67(15) . . ?
C45 C39 C41 119.89(19) . . ?
C14 C9 P2 119.31(16) . . ?
C10 C9 P2 120.57(16) . . ?
C10 C9 C14 120.1(2) . . ?
C8 C3 Al1 123.44(16) . . ?
C4 C3 Al1 121.65(16) . . ?
C4 C3 C8 114.67(19) . . ?
C47 C46 P1 118.97(16) . . ?
C52 C46 P1 120.63(18) . . ?
C52 C46 C47 120.4(2) . . ?
F5 C8 C3 120.20(19) . . ?
F5 C8 C7 116.5(2) . . ?
C7 C8 C3 123.3(2) . . ?
C39 C41 H41 120.2 . . ?
C42 C41 C39 119.7(2) . . ?
C42 C41 H41 120.2 . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.6(2) . . ?
C25 C26 H26 120.2 . . ?
F16 C61 C60 120.6(2) . . ?
F16 C61 C62 115.4(2) . . ?
C60 C61 C62 124.0(2) . . ?
C61 C60 Al2 125.38(17) . . ?
C61 C60 C65 113.3(2) . . ?
C65 C60 Al2 121.25(17) . . ?
C39 C45 H45 120.2 . . ?
C44 C45 C39 119.6(2) . . ?
C44 C45 H45 120.2 . . ?
C67 C66 Al2 127.39(18) . . ?
C71 C66 Al2 118.34(17) . . ?
C71 C66 C67 114.1(2) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 C32 119.7(2) . . ?
C30 C31 H31 120.2 . . ?
F11 C67 C66 120.3(2) . . ?
F11 C67 C68 115.7(2) . . ?
C68 C67 C66 123.9(2) . . ?
C32 C27 H27 120.2 . . ?
C28 C27 C32 119.5(2) . . ?
C28 C27 H27 120.2 . . ?
F6 C20 C15 119.87(19) . . ?
F6 C20 C19 116.3(2) . . ?
C19 C20 C15 123.8(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.1(2) . . ?
C35 C34 H34 119.9 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 119.9(2) . . ?
C13 C14 H14 120.0 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.1(2) . . ?
C11 C10 H10 120.4 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.6(2) . . ?
C48 C47 H47 120.2 . . ?
F15 C71 C66 119.4(2) . . ?
F15 C71 C70 116.2(2) . . ?
C66 C71 C70 124.5(2) . . ?
F1 C4 C3 119.73(19) . . ?
F1 C4 C5 116.0(2) . . ?
C3 C4 C5 124.3(2) . . ?
F4 C7 C8 121.1(2) . . ?
F4 C7 C6 120.0(2) . . ?
C6 C7 C8 118.9(2) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 C45 120.3(2) . . ?
C43 C44 H44 119.8 . . ?
F10 C16 C17 116.7(2) . . ?
C15 C16 F10 118.6(2) . . ?
C15 C16 C17 124.7(2) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.1 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
F13 C69 C68 120.7(2) . . ?
F13 C69 C70 119.6(2) . . ?
C70 C69 C68 119.7(2) . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(2) . . ?
C43 C42 H42 119.9 . . ?
C33 C38 H38 120.2 . . ?
C37 C38 C33 119.6(2) . . ?
C37 C38 H38 120.2 . . ?
F12 C68 C67 121.7(2) . . ?
F12 C68 C69 119.1(2) . . ?
C67 C68 C69 119.2(2) . . ?
C44 C43 C42 120.3(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.7(2) . . ?
C36 C35 H35 120.1 . . ?
F20 C65 C60 119.0(2) . . ?
F20 C65 C64 116.2(2) . . ?
C64 C65 C60 124.8(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(2) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.4(2) . . ?
C37 C36 H36 119.8 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25 119.8 . . ?
F7 C19 C20 121.3(2) . . ?
F7 C19 C18 120.1(2) . . ?
C18 C19 C20 118.6(2) . . ?
C46 C52 H52 120.4 . . ?
C50 C52 C46 119.2(2) . . ?
C50 C52 H52 120.4 . . ?
F14 C70 C71 121.8(2) . . ?
F14 C70 C69 119.6(2) . . ?
C69 C70 C71 118.6(2) . . ?
C25 C24 H24 119.9 . . ?
C25 C24 C23 120.3(2) . . ?
C23 C24 H24 119.9 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.0(2) . . ?
C29 C30 H30 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 119.9(2) . . ?
C49 C48 H48 120.0 . . ?
F3 C6 C7 120.7(2) . . ?
F3 C6 C5 119.5(2) . . ?
C7 C6 C5 119.8(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(2) . . ?
C12 C11 H11 119.6 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.6(2) . . ?
C50 C49 H49 119.7 . . ?
C38 C37 H37 119.8 . . ?
C36 C37 C38 120.4(2) . . ?
C36 C37 H37 119.8 . . ?
F2 C5 C4 121.7(2) . . ?
F2 C5 C6 119.4(2) . . ?
C6 C5 C4 118.9(2) . . ?
F17 C62 C61 120.3(2) . . ?
F17 C62 C63 120.3(2) . . ?
C63 C62 C61 119.4(2) . . ?
F19 C64 C65 121.4(3) . . ?
F19 C64 C63 119.7(3) . . ?
C63 C64 C65 118.9(2) . . ?
F8 C18 C19 119.9(3) . . ?
F8 C18 C17 120.0(2) . . ?
C19 C18 C17 120.1(2) . . ?
C28 C29 C30 120.7(2) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C55 120.2(3) . . ?
C54 C55 C57 118.3(3) . . ?
C54 C55 C56 120.8(3) . . ?
C57 C55 C56 120.9(3) . . ?
C52 C50 H50 119.9 . . ?
C49 C50 C52 120.3(2) . . ?
C49 C50 H50 119.9 . . ?
F18 C63 C62 120.0(3) . . ?
F18 C63 C64 120.4(3) . . ?
C64 C63 C62 119.6(2) . . ?
F9 C17 C16 121.4(3) . . ?
F9 C17 C18 119.8(2) . . ?
C18 C17 C16 118.8(2) . . ?
C57 C58 H58 119.9 . . ?
C57 C58 C59 120.1(3) . . ?
C59 C58 H58 119.9 . . ?
C55 C57 H57 119.4 . . ?
C58 C57 C55 121.1(3) . . ?
C58 C57 H57 119.4 . . ?
C54 C53 H53 119.5 . . ?
C59 C53 C54 121.1(3) . . ?
C59 C53 H53 119.5 . . ?
C58 C59 H59 120.4 . . ?
C53 C59 C58 119.2(3) . . ?
C53 C59 H59 120.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
F22 C02W C02T 121.1(7) . . ?
F22 C02W C02Y 118.9(7) . . ?
C02T C02W C02Y 120.0 . . ?
C02W C02T H02T 120.0 . . ?
C02W C02T C02U 120.0 . . ?
C02U C02T H02T 120.0 . . ?
C02T C02U H02U 120.0 . . ?
C02R C02U C02T 120.0 . . ?
C02R C02U H02U 120.0 . . ?
C02U C02R H02R 120.0 . . ?
C02X C02R C02U 120.0 . . ?
C02X C02R H02R 120.0 . . ?
C02R C02X H02X 120.0 . . ?
C02R C02X C02Y 120.0 . . ?
C02Y C02X H02X 120.0 . . ?
C02W C02Y H02Y 120.0 . . ?
C02X C02Y C02W 120.0 . . ?
C02X C02Y H02Y 120.0 . . ?
C033 C032 H032 120.0 . . ?
C033 C032 C02Z 120.0 . . ?
C02Z C032 H032 120.0 . . ?
C032 C033 H033 120.0 . . ?
C032 C033 C035 120.0 . . ?
C035 C033 H033 120.0 . . ?
C033 C035 H035 120.0 . . ?
C031 C035 C033 120.0 . . ?
C031 C035 H035 120.0 . . ?
C035 C031 H031 120.0 . . ?
C035 C031 C030 120.0 . . ?
C030 C031 H031 120.0 . . ?
C031 C030 H030 120.0 . . ?
C031 C030 C02Z 120.0 . . ?
C02Z C030 H030 120.0 . . ?
C030 C02Z C032 120.0 . . ?
C034 C02Z C032 115.9(7) . . ?
C034 C02Z C030 124.0(7) . . ?
C02Z C034 H03A 109.5 . . ?
C02Z C034 H03B 109.5 . . ?
C02Z C034 H03C 109.5 . . ?
H03A C034 H03B 109.5 . . ?
H03A C034 H03C 109.5 . . ?
H03B C034 H03C 109.5 . . ?
C74 C75 F23 122.3(8) . . ?
C74 C75 C72 120.0 . . ?
C72 C75 F23 117.7(8) . . ?
C75 C74 H74 120.0 . . ?
C02V C74 C75 120.0 . . ?
C02V C74 H74 120.0 . . ?
C74 C02V H02V 120.0 . . ?
C74 C02V C51 120.0 . . ?
C51 C02V H02V 120.0 . . ?
C02V C51 H51 120.0 . . ?
C73 C51 C02V 120.0 . . ?
C73 C51 H51 120.0 . . ?
C51 C73 H73 120.0 . . ?
C72 C73 C51 120.0 . . ?
C72 C73 H73 120.0 . . ?
C75 C72 H72 120.0 . . ?
C73 C72 C75 120.0 . . ?
C73 C72 H72 120.0 . . ?
C4A C5A F21 116.9(17) . . ?
C4A C5A C1A 120.0 . . ?
C1A C5A F21 123.1(17) . . ?
C5A C4A H4A 120.0 . . ?
C5A C4A C76 120.0 . . ?
C76 C4A H4A 120.0 . . ?
C4A C76 H76 120.0 . . ?
C3A C76 C4A 120.0 . . ?
C3A C76 H76 120.0 . . ?
C76 C3A H3A 120.0 . . ?
C76 C3A C2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C5A C1A H1A 120.0 . . ?
C2A C1A C5A 120.0 . . ?
C2A C1A H1A 120.0 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C78 C0 H0A 109.5 . . ?
C78 C0 H0B 109.5 . . ?
C78 C0 H0C 109.5 . . ?
C79 C80 H80 120.0 . . ?
C79 C80 C40 120.0 . . ?
C40 C80 H80 120.0 . . ?
C80 C79 H79 120.0 . . ?
C80 C79 C77 120.0 . . ?
C77 C79 H79 120.0 . . ?
C79 C77 H77 120.0 . . ?
C79 C77 C81 120.0 . . ?
C81 C77 H77 120.0 . . ?
C77 C81 H81 120.0 . . ?
C78 C81 C77 120.0 . . ?
C78 C81 H81 120.0 . . ?
C0 C78 C81 112.6(12) . . ?
C0 C78 C40 127.4(12) . . ?
C81 C78 C40 120.0 . . ?
C80 C40 H40 120.0 . . ?
C78 C40 C80 120.0 . . ?
C78 C40 H40 120.0 . . ?

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
P2 N2 N3 C1 -178.93(14) . . . . ?
P2 C21 C26 C25 177.88(18) . . . . ?
P2 C21 C22 C23 -177.93(18) . . . . ?
P2 C39 C41 C42 -179.64(18) . . . . ?
P2 C39 C45 C44 179.91(17) . . . . ?
P2 C9 C14 C13 179.90(17) . . . . ?
P2 C9 C10 C11 -179.51(18) . . . . ?
P1 N1 C1 N3 -175.38(15) . . . . ?
P1 N1 C1 C2 3.9(3) . . . . ?
P1 C32 C31 C30 -176.76(19) . . . . ?
P1 C32 C27 C28 177.39(18) . . . . ?
P1 C33 C34 C35 177.83(19) . . . . ?
P1 C33 C38 C37 -177.1(2) . . . . ?
P1 C46 C47 C48 -179.66(17) . . . . ?
P1 C46 C52 C50 -179.60(19) . . . . ?
Al1 N1 C1 N3 -1.5(2) . . . . ?
Al1 N1 C1 C2 177.76(15) . . . . ?
Al1 N2 N3 C1 0.1(2) . . . . ?
Al1 C15 C20 F6 -0.5(3) . . . . ?
Al1 C15 C20 C19 178.38(18) . . . . ?
Al1 C15 C16 F10 0.8(3) . . . . ?
Al1 C15 C16 C17 -179.6(2) . . . . ?
Al1 C3 C8 F5 -3.7(3) . . . . ?
Al1 C3 C8 C7 175.81(18) . . . . ?
Al1 C3 C4 F1 3.4(3) . . . . ?
Al1 C3 C4 C5 -177.12(19) . . . . ?
Al2 C60 C65 F20 -5.5(3) . . . . ?
Al2 C60 C65 C64 175.2(2) . . . . ?
Al2 C66 C67 F11 -5.9(3) . . . . ?
Al2 C66 C67 C68 173.67(17) . . . . ?
Al2 C66 C71 F15 5.3(3) . . . . ?
Al2 C66 C71 C70 -172.70(19) . . . . ?
F6 C20 C19 F7 1.6(3) . . . . ?
F6 C20 C19 C18 179.9(2) . . . . ?
F5 C8 C7 F4 0.1(3) . . . . ?
F5 C8 C7 C6 -179.8(2) . . . . ?
F16 C61 C60 Al2 5.0(3) . . . . ?
F16 C61 C60 C65 -178.8(2) . . . . ?
F16 C61 C62 F17 -1.0(4) . . . . ?
F16 C61 C62 C63 179.6(3) . . . . ?
F11 C67 C68 F12 -0.5(3) . . . . ?
F11 C67 C68 C69 178.2(2) . . . . ?
F1 C4 C5 F2 1.7(4) . . . . ?
F1 C4 C5 C6 -178.8(2) . . . . ?
F10 C16 C17 F9 1.1(4) . . . . ?
F10 C16 C17 C18 -179.0(2) . . . . ?
F20 C65 C64 F19 1.0(4) . . . . ?
F20 C65 C64 C63 -179.3(3) . . . . ?
F15 C71 C70 F14 -0.9(3) . . . . ?
F15 C71 C70 C69 -179.6(2) . . . . ?
F7 C19 C18 F8 -2.5(4) . . . . ?
F7 C19 C18 C17 177.1(2) . . . . ?
F4 C7 C6 F3 -1.7(4) . . . . ?
F4 C7 C6 C5 178.4(2) . . . . ?
F13 C69 C68 F12 1.3(3) . . . . ?
F13 C69 C68 C67 -177.4(2) . . . . ?
F13 C69 C70 F14 0.1(4) . . . . ?
F13 C69 C70 C71 178.8(2) . . . . ?
N1 P1 C32 C31 -168.40(16) . . . . ?
N1 P1 C32 C27 12.8(2) . . . . ?
N1 P1 C33 C34 32.3(2) . . . . ?
N1 P1 C33 C38 -149.47(19) . . . . ?
N1 P1 C46 C47 76.07(18) . . . . ?
N1 P1 C46 C52 -104.88(18) . . . . ?
N1 Al1 N2 P2 177.98(15) . . . . ?
N1 Al1 N2 N3 -0.69(13) . . . . ?
N2 P2 C21 C26 28.2(2) . . . . ?
N2 P2 C21 C22 -154.19(17) . . . . ?
N2 P2 C39 C41 -160.24(16) . . . . ?
N2 P2 C39 C45 19.6(2) . . . . ?
N2 P2 C9 C14 79.14(18) . . . . ?
N2 P2 C9 C10 -100.59(18) . . . . ?
N2 N3 C1 N1 1.0(3) . . . . ?
N2 N3 C1 C2 -178.33(16) . . . . ?
F3 C6 C5 F2 0.2(4) . . . . ?
F3 C6 C5 C4 -179.3(2) . . . . ?
F8 C18 C17 F9 -0.4(4) . . . . ?
F8 C18 C17 C16 179.7(3) . . . . ?
F17 C62 C63 F18 0.9(5) . . . . ?
F17 C62 C63 C64 179.9(3) . . . . ?
F19 C64 C63 F18 -0.3(5) . . . . ?
F19 C64 C63 C62 -179.3(3) . . . . ?
C21 P2 N2 Al1 -121.58(14) . . . . ?
C21 P2 N2 N3 57.13(15) . . . . ?
C21 P2 C39 C41 76.71(19) . . . . ?
C21 P2 C39 C45 -103.44(18) . . . . ?
C21 P2 C9 C14 -162.39(16) . . . . ?
C21 P2 C9 C10 17.9(2) . . . . ?
C21 C26 C25 C24 0.4(4) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C32 P1 N1 Al1 117.98(13) . . . . ?
C32 P1 N1 C1 -69.58(17) . . . . ?
C32 P1 C33 C34 157.38(18) . . . . ?
C32 P1 C33 C38 -24.4(2) . . . . ?
C32 P1 C46 C47 -45.98(19) . . . . ?
C32 P1 C46 C52 133.07(18) . . . . ?
C32 C31 C30 C29 -1.2(4) . . . . ?
C32 C27 C28 C29 -0.2(4) . . . . ?
C15 Al1 N2 P2 -71.34(16) . . . . ?
C15 Al1 N2 N3 109.99(14) . . . . ?
C15 C20 C19 F7 -177.2(2) . . . . ?
C15 C20 C19 C18 1.0(4) . . . . ?
C15 C16 C17 F9 -178.5(2) . . . . ?
C15 C16 C17 C18 1.4(4) . . . . ?
C33 P1 N1 Al1 -118.73(13) . . . . ?
C33 P1 N1 C1 53.71(17) . . . . ?
C33 P1 C32 C31 69.1(2) . . . . ?
C33 P1 C32 C27 -109.68(19) . . . . ?
C33 P1 C46 C47 -166.00(16) . . . . ?
C33 P1 C46 C52 13.0(2) . . . . ?
C33 C34 C35 C36 -0.3(4) . . . . ?
C33 C38 C37 C36 -1.0(4) . . . . ?
C39 P2 N2 Al1 115.11(14) . . . . ?
C39 P2 N2 N3 -66.19(15) . . . . ?
C39 P2 C21 C26 152.86(17) . . . . ?
C39 P2 C21 C22 -29.5(2) . . . . ?
C39 P2 C9 C14 -41.90(19) . . . . ?
C39 P2 C9 C10 138.38(17) . . . . ?
C39 C41 C42 C43 -0.5(4) . . . . ?
C39 C45 C44 C43 0.0(4) . . . . ?
C9 P2 N2 Al1 -3.14(16) . . . . ?
C9 P2 N2 N3 175.56(13) . . . . ?
C9 P2 C21 C26 -87.82(18) . . . . ?
C9 P2 C21 C22 89.79(19) . . . . ?
C9 P2 C39 C41 -43.44(19) . . . . ?
C9 P2 C39 C45 136.40(17) . . . . ?
C9 C14 C13 C12 -0.2(3) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
C3 Al1 N2 P2 62.53(16) . . . . ?
C3 Al1 N2 N3 -116.13(14) . . . . ?
C3 C8 C7 F4 -179.4(2) . . . . ?
C3 C8 C7 C6 0.6(4) . . . . ?
C3 C4 C5 F2 -177.8(2) . . . . ?
C3 C4 C5 C6 1.7(4) . . . . ?
C46 P1 N1 Al1 -0.35(15) . . . . ?
C46 P1 N1 C1 172.09(15) . . . . ?
C46 P1 C32 C31 -50.5(2) . . . . ?
C46 P1 C32 C27 130.74(19) . . . . ?
C46 P1 C33 C34 -84.29(19) . . . . ?
C46 P1 C33 C38 93.9(2) . . . . ?
C46 C47 C48 C49 -0.9(3) . . . . ?
C46 C52 C50 C49 -0.5(4) . . . . ?
C8 C3 C4 F1 178.0(2) . . . . ?
C8 C3 C4 C5 -2.6(3) . . . . ?
C8 C7 C6 F3 178.2(2) . . . . ?
C8 C7 C6 C5 -1.6(4) . . . . ?
C41 C39 C45 C44 -0.2(3) . . . . ?
C41 C42 C43 C44 0.3(4) . . . . ?
C26 C21 C22 C23 -0.3(3) . . . . ?
C26 C25 C24 C23 -1.0(4) . . . . ?
C61 C60 C65 F20 178.1(2) . . . . ?
C61 C60 C65 C64 -1.3(4) . . . . ?
C61 C62 C63 F18 -179.7(3) . . . . ?
C61 C62 C63 C64 -0.7(5) . . . . ?
C60 C61 C62 F17 178.7(3) . . . . ?
C60 C61 C62 C63 -0.7(5) . . . . ?
C60 C65 C64 F19 -179.7(2) . . . . ?
C60 C65 C64 C63 0.1(4) . . . . ?
C45 C39 C41 C42 0.5(3) . . . . ?
C45 C44 C43 C42 0.0(4) . . . . ?
C66 C67 C68 F12 179.9(2) . . . . ?
C66 C67 C68 C69 -1.4(3) . . . . ?
C66 C71 C70 F14 177.2(2) . . . . ?
C66 C71 C70 C69 -1.5(4) . . . . ?
C31 C32 C27 C28 -1.3(3) . . . . ?
C31 C30 C29 C28 -0.4(4) . . . . ?
C67 C66 C71 F15 -179.7(2) . . . . ?
C67 C66 C71 C70 2.3(3) . . . . ?
C27 C32 C31 C30 2.0(3) . . . . ?
C27 C28 C29 C30 1.1(4) . . . . ?
C20 C15 C16 F10 178.90(19) . . . . ?
C20 C15 C16 C17 -1.5(3) . . . . ?
C20 C19 C18 F8 179.2(2) . . . . ?
C20 C19 C18 C17 -1.2(4) . . . . ?
C34 C33 C38 C37 1.1(4) . . . . ?
C34 C35 C36 C37 0.4(4) . . . . ?
C14 C9 C10 C11 0.8(3) . . . . ?
C10 C9 C14 C13 -0.4(3) . . . . ?
C47 C46 C52 C50 -0.6(3) . . . . ?
C47 C48 C49 C50 -0.1(4) . . . . ?
C71 C66 C67 F11 179.59(19) . . . . ?
C71 C66 C67 C68 -0.8(3) . . . . ?
C4 C3 C8 F5 -178.12(19) . . . . ?
C4 C3 C8 C7 1.4(3) . . . . ?
C7 C6 C5 F2 -179.9(2) . . . . ?
C7 C6 C5 C4 0.5(4) . . . . ?
C16 C15 C20 F6 -178.55(19) . . . . ?
C16 C15 C20 C19 0.3(3) . . . . ?
C22 C21 C26 C25 0.2(3) . . . . ?
C38 C33 C34 C35 -0.4(4) . . . . ?
C68 C69 C70 F14 -179.6(2) . . . . ?
C68 C69 C70 C71 -0.9(4) . . . . ?
C35 C36 C37 C38 0.2(4) . . . . ?
C65 C64 C63 F18 180.0(3) . . . . ?
C65 C64 C63 C62 1.0(5) . . . . ?
C25 C24 C23 C22 0.9(4) . . . . ?
C19 C18 C17 F9 179.9(3) . . . . ?
C19 C18 C17 C16 0.1(4) . . . . ?
C52 C46 C47 C48 1.3(3) . . . . ?
C70 C69 C68 F12 -178.9(2) . . . . ?
C70 C69 C68 C67 2.3(3) . . . . ?
C13 C12 C11 C10 0.1(4) . . . . ?
C48 C49 C50 C52 0.9(4) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C62 C61 C60 Al2 -174.7(2) . . . . ?
C62 C61 C60 C65 1.6(4) . . . . ?
C54 C55 C57 C58 2.5(5) . . . . ?
C54 C53 C59 C58 1.3(5) . . . . ?
C55 C54 C53 C59 0.3(5) . . . . ?
C57 C58 C59 C53 -1.0(5) . . . . ?
C53 C54 C55 C57 -2.2(5) . . . . ?
C53 C54 C55 C56 178.0(3) . . . . ?
C59 C58 C57 C55 -1.0(5) . . . . ?
C56 C55 C57 C58 -177.7(3) . . . . ?
F22 C02W C02T C02U -179.0(10) . . . . ?
F22 C02W C02Y C02X 179.0(10) . . . . ?
C02W C02T C02U C02R 0.0 . . . . ?
C02T C02W C02Y C02X 0.0 . . . . ?
C02T C02U C02R C02X 0.0 . . . . ?
C02U C02R C02X C02Y 0.0 . . . . ?
C02R C02X C02Y C02W 0.0 . . . . ?
C02Y C02W C02T C02U 0.0 . . . . ?
C032 C033 C035 C031 0.0 . . . . ?
C033 C032 C02Z C030 0.0 . . . . ?
C033 C032 C02Z C034 -177.6(5) . . . . ?
C033 C035 C031 C030 0.0 . . . . ?
C035 C031 C030 C02Z 0.0 . . . . ?
C031 C030 C02Z C032 0.0 . . . . ?
C031 C030 C02Z C034 177.3(5) . . . . ?
C02Z C032 C033 C035 0.0 . . . . ?
F23 C75 C74 C02V -177.8(12) . . . . ?
F23 C75 C72 C73 177.9(11) . . . . ?
C75 C74 C02V C51 0.0 . . . . ?
C74 C75 C72 C73 0.0 . . . . ?
C74 C02V C51 C73 0.0 . . . . ?
C02V C51 C73 C72 0.0 . . . . ?
C51 C73 C72 C75 0.0 . . . . ?
C72 C75 C74 C02V 0.0 . . . . ?
F21 C5A C4A C76 -179(3) . . . . ?
F21 C5A C1A C2A 179(3) . . . . ?
C5A C4A C76 C3A 0.0 . . . . ?
C4A C5A C1A C2A 0.0 . . . . ?
C4A C76 C3A C2A 0.0 . . . . ?
C76 C3A C2A C1A 0.0 . . . . ?
C3A C2A C1A C5A 0.0 . . . . ?
C1A C5A C4A C76 0.0 . . . . ?
C0 C78 C40 C80 -179.0(12) . . . . ?
C80 C79 C77 C81 0.0 . . . . ?
C79 C80 C40 C78 0.0 . . . . ?
C79 C77 C81 C78 0.0 . . . . ?
C77 C81 C78 C0 179.1(10) . . . . ?
C77 C81 C78 C40 0.0 . . . . ?
C81 C78 C40 C80 0.0 . . . . ?
C40 C80 C79 C77 0.0 . . . . ?

