# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_cu_20231107_XBDX_SXW_S1_0m_a_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2364408'
loop_
_audit_author_name
_audit_author_address
T
;NorthWest University
China
;
_audit_update_record             
;
2024-06-21 deposited with the CCDC.	2025-07-11 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V118 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C108 H78 F36 N6 P6'
_chemical_formula_moiety         ?
_chemical_formula_weight         2411.69
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_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.
;

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                   6.6796(3)
_cell_length_b                   34.3789(12)
_cell_length_c                   48.7726(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.958(2)
_cell_angle_gamma                90
_cell_volume                     11198.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.7255
_cell_measurement_theta_max      65.3755
_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             4904
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4169
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.1
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            75371
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_theta_min         2.221
_diffrn_reflns_theta_max         68.162
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_limit_l_max       58
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             20080
_reflns_number_gt                9016
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       
'Bruker BIS 8.5.0.27 Release/2023-03-20 && ToolAlignment 2023.9-2'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+40.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         20080
_refine_ls_number_parameters     1561
_refine_ls_number_restraints     3958
_refine_ls_R_factor_all          0.1975
_refine_ls_R_factor_gt           0.1240
_refine_ls_wR_factor_ref         0.3086
_refine_ls_wR_factor_gt          0.2802
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
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'

_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_
_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
C1_1 C -0.1668(8) 0.48260(13) 0.06073(7) 0.066(2) Uani 1 1 d G . . . .
C2_1 C 0.0169(7) 0.47210(16) 0.05001(11) 0.099(3) Uani 1 1 d G . . . .
H2_1 H 0.136284 0.475803 0.060553 0.119 Uiso 1 1 calc R U . . .
C3_1 C 0.0261(8) 0.45618(18) 0.02386(11) 0.118(4) Uani 1 1 d G . . . .
H3_1 H 0.151715 0.449009 0.016536 0.142 Uiso 1 1 calc R U . . .
C4_1 C -0.1485(9) 0.45077(16) 0.00843(8) 0.105(3) Uani 1 1 d G . . . .
H4_1 H -0.142251 0.439889 -0.009438 0.127 Uiso 1 1 calc R U . . .
C5_1 C -0.3323(8) 0.46127(14) 0.01915(8) 0.082(2) Uani 1 1 d G . . . .
H5_1 H -0.451650 0.457562 0.008606 0.099 Uiso 1 1 calc R U . . .
C6_1 C -0.3415(7) 0.47718(13) 0.04530(9) 0.070(2) Uani 1 1 d G . . . .
H6_1 H -0.467085 0.484357 0.052623 0.084 Uiso 1 1 calc R U . . .
C7_1 C -0.1702(11) 0.49992(17) 0.08897(12) 0.067(2) Uani 1 1 d . . . . .
C8_1 C -0.2636(11) 0.53332(17) 0.09469(11) 0.0645(19) Uani 1 1 d . . . . .
C9_1 C -0.2513(6) 0.57065(12) 0.05062(8) 0.070(2) Uani 1 1 d G . . . .
H9_1 H -0.118353 0.561621 0.048199 0.084 Uiso 1 1 calc R U . . .
C10_1 C -0.3387(8) 0.59550(12) 0.03139(7) 0.077(2) Uani 1 1 d G . . . .
H10_1 H -0.265456 0.603467 0.015830 0.093 Uiso 1 1 calc R U . . .
C11_1 C -0.5332(8) 0.60871(11) 0.03492(9) 0.091(3) Uani 1 1 d G . . . .
H11_1 H -0.592970 0.625698 0.021782 0.110 Uiso 1 1 calc R U . . .
C12_1 C -0.6404(6) 0.59706(13) 0.05769(10) 0.088(3) Uani 1 1 d G . . . .
H12_1 H -0.773384 0.606086 0.060104 0.106 Uiso 1 1 calc R U . . .
C13_1 C -0.5530(7) 0.57220(13) 0.07692(8) 0.071(2) Uani 1 1 d G . . . .
H13_1 H -0.626285 0.564241 0.092473 0.086 Uiso 1 1 calc R U . . .
C14_1 C -0.3585(7) 0.55900(10) 0.07338(7) 0.067(2) Uani 1 1 d G . . . .
C15_1 C -0.0613(8) 0.47580(10) 0.11019(9) 0.077(2) Uani 1 1 d G . . . .
C16_1 C -0.1047(9) 0.43634(11) 0.11198(10) 0.112(4) Uani 1 1 d G . . . .
H16_1 H -0.198860 0.424921 0.099585 0.134 Uiso 1 1 calc R U . . .
C17_1 C -0.0102(10) 0.41360(9) 0.13189(11) 0.118(4) Uani 1 1 d G . . . .
H17_1 H -0.039872 0.386638 0.133110 0.141 Uiso 1 1 calc R U . . .
C18_1 C 0.1275(9) 0.43032(11) 0.15002(10) 0.091(3) Uani 1 1 d G . . . .
C19_1 C 0.1709(8) 0.46977(12) 0.14824(9) 0.080(2) Uani 1 1 d G . . . .
H19_1 H 0.265072 0.481194 0.160632 0.096 Uiso 1 1 calc R U . . .
C20_1 C 0.0765(8) 0.49251(9) 0.12833(9) 0.077(2) Uani 1 1 d G . . . .
H20_1 H 0.106086 0.519478 0.127107 0.093 Uiso 1 1 calc R U . . .
N1_1 N 0.2146(9) 0.40653(15) 0.17057(10) 0.0951(17) Uani 1 1 d DG U . . .
C21_1 C 0.2058(12) 0.41852(17) 0.19774(11) 0.100(2) Uani 0.657(6) 1 d DG U P A
1
H21_1 H 0.134610 0.441489 0.202313 0.120 Uiso 0.657(6) 1 calc R U P A 1
C22_1 C 0.3010(13) 0.3969(2) 0.21821(8) 0.099(2) Uani 0.657(6) 1 d DG U P A 1
H22_1 H 0.294996 0.405124 0.236774 0.119 Uiso 0.657(6) 1 calc R U P A 1
C23_1 C 0.4051(10) 0.36332(17) 0.21151(10) 0.0947(19) Uani 1 1 d DG U . A .
C24_1 C 0.4139(12) 0.35132(17) 0.18434(12) 0.096(2) Uani 0.657(6) 1 d DG U P A
1
H24_1 H 0.485073 0.328359 0.179762 0.116 Uiso 0.657(6) 1 calc R U P A 1
C25_1 C 0.3187(12) 0.37293(18) 0.16387(9) 0.099(2) Uani 0.657(6) 1 d DG U P A 1
H25_1 H 0.324688 0.364724 0.145300 0.118 Uiso 0.657(6) 1 calc R U P A 1
C21A_1 C 0.113(2) 0.3965(6) 0.1938(3) 0.097(2) Uani 0.343(6) 1 d D U P A 2
H21A_1 H -0.023742 0.403290 0.195544 0.116 Uiso 0.343(6) 1 calc R U P A 2
C22A_1 C 0.211(2) 0.3765(6) 0.2149(3) 0.097(2) Uani 0.343(6) 1 d D U P A 2
H22A_1 H 0.144305 0.371770 0.231615 0.116 Uiso 0.343(6) 1 calc R U P A 2
C24A_1 C 0.5151(19) 0.3823(6) 0.1909(3) 0.099(2) Uani 0.343(6) 1 d D U P A 2
H24A_1 H 0.656581 0.379487 0.190812 0.119 Uiso 0.343(6) 1 calc R U P A 2
C25A_1 C 0.4222(16) 0.4052(6) 0.1707(4) 0.099(2) Uani 0.343(6) 1 d D U P A 2
H25A_1 H 0.497766 0.419245 0.157629 0.119 Uiso 0.343(6) 1 calc R U P A 2
C26_1 C 0.5198(14) 0.3435(2) 0.23358(16) 0.087(3) Uani 1 1 d . . . . .
C27_1 C 0.4691(15) 0.3463(2) 0.26036(16) 0.096(3) Uani 1 1 d . . . . .
H27_1 H 0.359020 0.361939 0.265575 0.116 Uiso 1 1 calc R U . . .
C28_1 C 0.5799(15) 0.3259(2) 0.28020(16) 0.093(3) Uani 1 1 d . . . . .
H28_1 H 0.542793 0.327100 0.298899 0.111 Uiso 1 1 calc R U . . .
C29_1 C 0.7903(15) 0.3022(3) 0.24746(16) 0.100(3) Uani 1 1 d . . . . .
H29_1 H 0.902127 0.286503 0.243006 0.120 Uiso 1 1 calc R U . . .
C30_1 C 0.6868(16) 0.3219(3) 0.22676(16) 0.101(3) Uani 1 1 d . . . . .
H30_1 H 0.729777 0.320595 0.208318 0.122 Uiso 1 1 calc R U . . .
C31_1 C 0.8441(13) 0.2826(2) 0.29436(13) 0.078(2) Uani 1 1 d . . . . .
C32_1 C 0.7730(13) 0.2468(2) 0.30125(14) 0.080(2) Uani 1 1 d . . . . .
H32_1 H 0.653416 0.236948 0.293041 0.096 Uiso 1 1 calc R U . . .
C33_1 C 0.8792(12) 0.22509(19) 0.32052(13) 0.077(2) Uani 1 1 d . . . . .
H33_1 H 0.832641 0.199948 0.325372 0.093 Uiso 1 1 calc R U . . .
C34_1 C 1.0520(12) 0.23952(18) 0.33277(13) 0.071(2) Uani 1 1 d . . . . .
C35_1 C 1.1209(13) 0.27593(19) 0.32505(14) 0.079(2) Uani 1 1 d . . . . .
H35_1 H 1.241144 0.285766 0.333073 0.095 Uiso 1 1 calc R U . . .
C36_1 C 1.0171(13) 0.2983(2) 0.30580(14) 0.083(2) Uani 1 1 d . . . . .
H36_1 H 1.063064 0.323350 0.300680 0.099 Uiso 1 1 calc R U . . .
C37_1 C 1.1688(12) 0.21520(17) 0.35288(12) 0.067(2) Uani 1 1 d . . . . .
C38_1 C 1.2246(12) 0.17580(18) 0.34252(13) 0.070(2) Uani 1 1 d . . . . .
C39_1 C 1.2856(12) 0.1709(2) 0.31521(13) 0.077(2) Uani 1 1 d . . . . .
H39_1 H 1.304597 0.193030 0.303907 0.093 Uiso 1 1 calc R U . . .
C40_1 C 1.3184(12) 0.1339(2) 0.30466(14) 0.077(2) Uani 1 1 d . . . . .
H40_1 H 1.363005 0.130886 0.286386 0.093 Uiso 1 1 calc R U . . .
C41_1 C 1.2858(13) 0.1015(2) 0.32083(15) 0.083(2) Uani 1 1 d . . . . .
H41_1 H 1.302260 0.076104 0.313449 0.099 Uiso 1 1 calc R U . . .
C42_1 C 1.2295(12) 0.1061(2) 0.34760(14) 0.077(2) Uani 1 1 d . . . . .
H42_1 H 1.213097 0.083800 0.358812 0.092 Uiso 1 1 calc R U . . .
C43_1 C 1.2196(11) 0.22846(17) 0.37792(13) 0.0668(19) Uani 1 1 d . . . . .
C44_1 C 1.1964(12) 0.14251(18) 0.35855(13) 0.072(2) Uani 1 1 d . . . . .
H44_1 H 1.154340 0.144980 0.376978 0.087 Uiso 1 1 calc R U . . .
C45_1 C 1.3704(13) 0.20816(17) 0.39599(13) 0.070(2) Uani 1 1 d . . . . .
C46_1 C 1.5559(14) 0.19912(19) 0.38560(16) 0.080(2) Uani 1 1 d . . . . .
H46_1 H 1.584343 0.204578 0.366970 0.096 Uiso 1 1 calc R U . . .
C47_1 C 1.6991(15) 0.1822(2) 0.4023(2) 0.100(3) Uani 1 1 d . . . . .
H47_1 H 1.826984 0.176354 0.395107 0.120 Uiso 1 1 calc R U . . .
C48_1 C 1.661(2) 0.1738(2) 0.4286(3) 0.117(4) Uani 1 1 d . . . . .
H48_1 H 1.762306 0.161999 0.439726 0.141 Uiso 1 1 calc R U . . .
C49_1 C 1.3282(14) 0.19973(19) 0.42286(14) 0.085(3) Uani 1 1 d . . . . .
H49_1 H 1.200503 0.205624 0.430079 0.102 Uiso 1 1 calc R U . . .
C50_1 C 1.479(2) 0.1820(2) 0.43972(19) 0.105(4) Uani 1 1 d . . . . .
H50_1 H 1.453630 0.175947 0.458344 0.126 Uiso 1 1 calc R U . . .
C51_1 C 1.1388(12) 0.26551(18) 0.38884(13) 0.071(2) Uani 1 1 d . . . . .
C52_1 C 1.2608(13) 0.29212(19) 0.40257(13) 0.075(2) Uani 1 1 d . . . . .
H52_1 H 1.396569 0.285497 0.406362 0.090 Uiso 1 1 calc R U . . .
C53_1 C 1.1907(13) 0.32773(19) 0.41080(14) 0.078(2) Uani 1 1 d . . . . .
H53_1 H 1.277235 0.345805 0.419761 0.094 Uiso 1 1 calc R U . . .
C54_1 C 0.9932(13) 0.33670(19) 0.40585(14) 0.075(2) Uani 1 1 d . . . . .
C55_1 C 0.8631(13) 0.3112(2) 0.39335(15) 0.080(2) Uani 1 1 d . . . . .
H55_1 H 0.726568 0.318019 0.390412 0.096 Uiso 1 1 calc R U . . .
C56_1 C 0.9353(13) 0.2753(2) 0.38505(14) 0.082(2) Uani 1 1 d . . . . .
H56_1 H 0.846349 0.257100 0.376715 0.098 Uiso 1 1 calc R U . . .
C57_1 C 0.9728(15) 0.4057(2) 0.39783(17) 0.097(3) Uani 1 1 d . . . . .
H57_1 H 1.069057 0.402388 0.383894 0.116 Uiso 1 1 calc R U . . .
C58_1 C 0.8927(17) 0.4419(2) 0.40278(18) 0.106(3) Uani 1 1 d . . . . .
H58_1 H 0.936241 0.463919 0.392750 0.127 Uiso 1 1 calc R U . . .
C59_1 C 0.7483(14) 0.4457(2) 0.42249(16) 0.082(2) Uani 1 1 d . . . . .
C60_1 C 0.6955(13) 0.4138(2) 0.43764(16) 0.084(2) Uani 1 1 d . . . . .
H60_1 H 0.601141 0.416262 0.451896 0.101 Uiso 1 1 calc R U . . .
C61_1 C 0.7788(14) 0.3784(2) 0.43217(16) 0.083(2) Uani 1 1 d . . . . .
H61_1 H 0.739533 0.356122 0.442275 0.099 Uiso 1 1 calc R U . . .
N4_1 N 0.4820(10) 0.55570(14) 0.43612(10) 0.083(2) Uani 1 1 d DG . . . .
C62_1 C 0.4652(15) 0.53841(18) 0.41042(10) 0.087(5) Uani 0.580(11) 1 d DG . P B
1
H62_1 H 0.397381 0.551571 0.395875 0.104 Uiso 0.580(11) 1 calc R U P B 1
C63_1 C 0.5477(16) 0.50187(18) 0.40600(10) 0.083(5) Uani 0.580(11) 1 d DG . P B
1
H63_1 H 0.536195 0.490052 0.388440 0.100 Uiso 0.580(11) 1 calc R U P B 1
C64_1 C 0.6469(12) 0.48261(14) 0.42729(12) 0.092(3) Uani 1 1 d DG . . B .
C65_1 C 0.6637(16) 0.49990(19) 0.45299(12) 0.098(6) Uani 0.580(11) 1 d DG . P B
1
H65_1 H 0.731494 0.486734 0.467531 0.117 Uiso 0.580(11) 1 calc R U P B 1
C66_1 C 0.5812(16) 0.53644(19) 0.45740(9) 0.108(7) Uani 0.580(11) 1 d DG . P B
1
H66_1 H 0.592681 0.548254 0.474967 0.130 Uiso 0.580(11) 1 calc R U P B 1
C62A_1 C 0.690(3) 0.5549(5) 0.4364(5) 0.132(11) Uani 0.420(11) 1 d D . P B 2
H62A_1 H 0.769718 0.577460 0.439197 0.159 Uiso 0.420(11) 1 calc R U P B 2
C63A_1 C 0.772(3) 0.5170(5) 0.4320(6) 0.141(12) Uani 0.420(11) 1 d D . P B 2
H63A_1 H 0.913353 0.514005 0.432141 0.169 Uiso 0.420(11) 1 calc R U P B 2
C65A_1 C 0.454(3) 0.4910(5) 0.4297(7) 0.128(11) Uani 0.420(11) 1 d D . P B 2
H65A_1 H 0.365245 0.469925 0.426321 0.154 Uiso 0.420(11) 1 calc R U P B 2
C66A_1 C 0.363(3) 0.5252(5) 0.4363(6) 0.156(15) Uani 0.420(11) 1 d D . P B 2
H66A_1 H 0.225341 0.526899 0.440577 0.187 Uiso 0.420(11) 1 calc R U P B 2
N5_1 N -0.0715(11) 0.67421(16) 0.33269(10) 0.0780(19) Uani 1 1 d . . . . .
N6_1 N -0.2730(10) 0.59168(15) 0.20465(10) 0.0763(18) Uani 1 1 d . . . . .
C67_1 C 0.4125(14) 0.5953(2) 0.44058(15) 0.082(2) Uani 1 1 d . . . . .
C68_1 C 0.2831(14) 0.6007(2) 0.46177(16) 0.085(2) Uani 1 1 d . . . . .
H68_1 H 0.240690 0.579365 0.472621 0.102 Uiso 1 1 calc R U . . .
C69_1 C 0.2159(14) 0.6380(2) 0.46692(15) 0.085(2) Uani 1 1 d . . . . .
H69_1 H 0.129257 0.642159 0.481878 0.102 Uiso 1 1 calc R U . . .
C70_1 C 0.2704(13) 0.6691(2) 0.45111(14) 0.075(2) Uani 1 1 d . . . . .
C71_1 C 0.4035(13) 0.6622(2) 0.42974(16) 0.083(2) Uani 1 1 d . . . . .
H71_1 H 0.447830 0.683280 0.418830 0.099 Uiso 1 1 calc R U . . .
C72_1 C 0.4714(14) 0.6248(2) 0.42434(16) 0.086(2) Uani 1 1 d . . . . .
H72_1 H 0.557889 0.620044 0.409438 0.103 Uiso 1 1 calc R U . . .
C73_1 C 0.2018(14) 0.7089(2) 0.45807(13) 0.085(3) Uani 1 1 d . . . . .
C74_1 C 0.2256(10) 0.71818(17) 0.48803(9) 0.098(3) Uani 1 1 d G . . . .
C75_1 C 0.4095(10) 0.71196(17) 0.50107(11) 0.112(4) Uani 1 1 d G . . . .
H75_1 H 0.519557 0.702519 0.490928 0.135 Uiso 1 1 calc R U . . .
C76_1 C 0.4323(12) 0.71956(19) 0.52893(12) 0.152(6) Uani 1 1 d G . . . .
H76_1 H 0.557956 0.715309 0.537845 0.182 Uiso 1 1 calc R U . . .
C77_1 C 0.2712(15) 0.73337(19) 0.54377(8) 0.159(7) Uani 1 1 d G . . . .
H77_1 H 0.286837 0.738563 0.562815 0.191 Uiso 1 1 calc R U . . .
C78_1 C 0.0874(13) 0.7396(2) 0.53073(14) 0.152(5) Uani 1 1 d G . . . .
H78_1 H -0.022682 0.749026 0.540868 0.183 Uiso 1 1 calc R U . . .
C79_1 C 0.0646(10) 0.7320(2) 0.50286(15) 0.145(5) Uani 1 1 d G . . . .
H79_1 H -0.061084 0.736237 0.493951 0.174 Uiso 1 1 calc R U . . .
C80_1 C 0.1210(16) 0.7332(2) 0.43924(14) 0.100(3) Uani 1 1 d . . . . .
C81_1 C 0.080(2) 0.7762(2) 0.4439(2) 0.220(5) Uani 1 1 d DG U . . .
C82_1 C 0.218(4) 0.7920(4) 0.4624(4) 0.221(6) Uani 0.329(11) 1 d DG U P C 1
H82_1 H 0.282852 0.775889 0.475640 0.265 Uiso 0.329(11) 1 calc R U P C 1
C83_1 C 0.262(5) 0.8316(5) 0.4615(5) 0.225(6) Uani 0.329(11) 1 d DG U P C 1
H83_1 H 0.356045 0.842410 0.474135 0.270 Uiso 0.329(11) 1 calc R U P C 1
C84_1 C 0.167(6) 0.8552(3) 0.4421(5) 0.232(6) Uani 0.329(11) 1 d DG U P C 1
H84_1 H 0.197007 0.882205 0.441511 0.278 Uiso 0.329(11) 1 calc R U P C 1
C85_1 C 0.029(6) 0.8393(4) 0.4236(5) 0.235(6) Uani 0.329(11) 1 d DG U P C 1
H85_1 H -0.035226 0.855479 0.410390 0.281 Uiso 0.329(11) 1 calc R U P C 1
C86_1 C -0.014(4) 0.7998(4) 0.4245(4) 0.229(6) Uani 0.329(11) 1 d DG U P C 1
H86_1 H -0.108423 0.788958 0.411894 0.274 Uiso 0.329(11) 1 calc R U P C 1
C82A_1 C 0.198(3) 0.8004(4) 0.4594(4) 0.222(6) Uani 0.671(11) 1 d D U P C 2
H82A_1 H 0.329941 0.793054 0.464905 0.266 Uiso 0.671(11) 1 calc R U P C 2
C83A_1 C 0.116(4) 0.8372(4) 0.4670(4) 0.228(6) Uani 0.671(11) 1 d D U P C 2
H83A_1 H 0.192676 0.854132 0.478529 0.273 Uiso 0.671(11) 1 calc R U P C 2
C84A_1 C -0.071(4) 0.8486(5) 0.4580(4) 0.234(6) Uani 0.671(11) 1 d D U P C 2
H84A_1 H -0.115035 0.873940 0.462627 0.281 Uiso 0.671(11) 1 calc R U P C 2
C85A_1 C -0.198(4) 0.8255(5) 0.4426(4) 0.236(6) Uani 0.671(11) 1 d D U P C 2
H85A_1 H -0.325770 0.834179 0.436296 0.284 Uiso 0.671(11) 1 calc R U P C 2
C86A_1 C -0.123(3) 0.7874(4) 0.4370(4) 0.229(6) Uani 0.671(11) 1 d D U P C 2
H86A_1 H -0.209069 0.768904 0.428441 0.275 Uiso 0.671(11) 1 calc R U P C 2
C87_1 C 0.0707(16) 0.7192(2) 0.41099(14) 0.094(3) Uani 1 1 d . . . . .
C88_1 C -0.0625(15) 0.6893(3) 0.40814(15) 0.097(3) Uani 1 1 d . . . . .
H88_1 H -0.121378 0.678209 0.423904 0.116 Uiso 1 1 calc R U . . .
C89_1 C -0.1129(14) 0.6750(2) 0.38191(15) 0.091(3) Uani 1 1 d . . . . .
H89_1 H -0.208923 0.654851 0.379682 0.109 Uiso 1 1 calc R U . . .
C90_1 C -0.0209(13) 0.69075(19) 0.35969(13) 0.075(2) Uani 1 1 d . . . . .
C91_1 C 0.1116(16) 0.7205(2) 0.36166(15) 0.102(3) Uani 1 1 d . . . . .
H91_1 H 0.174018 0.730955 0.345930 0.123 Uiso 1 1 calc R U . . .
C92_1 C 0.1527(17) 0.7352(2) 0.38819(16) 0.114(4) Uani 1 1 d . . . . .
H92_1 H 0.239857 0.756885 0.390226 0.136 Uiso 1 1 calc R U . . .
C93_1 C 0.0470(15) 0.6478(2) 0.32213(14) 0.095(3) Uani 1 1 d . . . . .
H93_1 H 0.164932 0.640551 0.332010 0.114 Uiso 1 1 calc R U . . .
C94_1 C 0.0061(13) 0.6303(2) 0.29718(13) 0.084(2) Uani 1 1 d . . . . .
H94_1 H 0.095852 0.611807 0.289726 0.101 Uiso 1 1 calc R U . . .
C95_1 C -0.1683(13) 0.6403(2) 0.28336(13) 0.075(2) Uani 1 1 d . . . . .
C96_1 C -0.2919(14) 0.6676(2) 0.29513(15) 0.094(3) Uani 1 1 d . . . . .
H96_1 H -0.414083 0.674689 0.286197 0.113 Uiso 1 1 calc R U . . .
C97_1 C -0.2389(14) 0.6847(2) 0.31973(15) 0.092(3) Uani 1 1 d . . . . .
H97_1 H -0.322489 0.704072 0.327430 0.111 Uiso 1 1 calc R U . . .
C98_1 C -0.2161(12) 0.6223(2) 0.25624(13) 0.076(2) Uani 1 1 d . . . . .
C99_1 C -0.1580(14) 0.5850(2) 0.25050(13) 0.090(3) Uani 1 1 d . . . . .
H99_1 H -0.097674 0.569569 0.264522 0.108 Uiso 1 1 calc R U . . .
C100_1 C -0.1856(13) 0.5697(2) 0.22483(13) 0.083(2) Uani 1 1 d . . . . .
H100_1 H -0.144121 0.543843 0.221066 0.100 Uiso 1 1 calc R U . . .
C101_1 C -0.3388(12) 0.6272(2) 0.21025(14) 0.080(2) Uani 1 1 d . . . . .
H101_1 H -0.404587 0.641703 0.196197 0.095 Uiso 1 1 calc R U . . .
C102_1 C -0.3142(13) 0.6435(2) 0.23590(13) 0.082(2) Uani 1 1 d . . . . .
H102_1 H -0.363417 0.668901 0.239585 0.098 Uiso 1 1 calc R U . . .
C103_1 C -0.2822(12) 0.57672(18) 0.17663(12) 0.069(2) Uani 1 1 d . . . . .
C104_1 C -0.3429(12) 0.53871(19) 0.17172(13) 0.076(2) Uani 1 1 d . . . . .
H104_1 H -0.385356 0.522605 0.186338 0.091 Uiso 1 1 calc R U . . .
C105_1 C -0.3403(13) 0.5247(2) 0.14523(13) 0.081(2) Uani 1 1 d . . . . .
H105_1 H -0.381029 0.498730 0.141671 0.097 Uiso 1 1 calc R U . . .
C106_1 C -0.2790(12) 0.54816(17) 0.12353(12) 0.067(2) Uani 1 1 d . . . . .
C107_1 C -0.2288(11) 0.58656(18) 0.12895(12) 0.067(2) Uani 1 1 d . . . . .
H107_1 H -0.194023 0.603267 0.114258 0.081 Uiso 1 1 calc R U . . .
C108_1 C -0.2286(12) 0.60094(18) 0.15559(13) 0.072(2) Uani 1 1 d . . . . .
H108_1 H -0.191931 0.627169 0.159194 0.086 Uiso 1 1 calc R U . . .
N2_1 N 0.7352(11) 0.30504(17) 0.27302(12) 0.0777(19) Uani 1 1 d . . . . .
N3_1 N 0.9140(11) 0.37511(16) 0.41285(12) 0.0787(19) Uani 1 1 d . . . . .
P1_2 P 0.2093(4) 0.72926(6) 0.26144(4) 0.0838(7) Uani 1 1 d D U . . .
F1_2 F 0.2630(9) 0.71151(14) 0.29029(8) 0.1159(17) Uani 1 1 d D U . . .
F2_2 F 0.4343(7) 0.72383(13) 0.25207(9) 0.0950(13) Uani 1 1 d D U . . .
F3_2 F 0.1587(8) 0.74717(13) 0.23204(9) 0.1102(16) Uani 1 1 d D U . . .
F4_2 F -0.0156(8) 0.73459(17) 0.27012(13) 0.138(2) Uani 1 1 d D U . . .
F5_2 F 0.1586(8) 0.68689(12) 0.24996(9) 0.1062(16) Uani 1 1 d D U . . .
F6_2 F 0.2630(8) 0.77187(12) 0.27204(9) 0.1040(15) Uani 1 1 d D U . . .
P1_3 P 1.2191(7) 0.39805(13) 0.48153(7) 0.1562(14) Uani 1 1 d D U . . .
F1_3 F 1.2292(13) 0.3885(3) 0.51254(12) 0.239(4) Uani 1 1 d D U . . .
F2_3 F 1.3638(14) 0.4350(2) 0.48689(12) 0.203(3) Uani 1 1 d D U . . .
F3_3 F 1.2074(10) 0.41097(17) 0.45133(11) 0.136(2) Uani 1 1 d D U . . .
F4_3 F 1.0714(11) 0.3627(2) 0.47544(12) 0.157(2) Uani 1 1 d D U . . .
F5_3 F 1.4065(12) 0.3706(2) 0.47393(16) 0.191(3) Uani 1 1 d D U . . .
F6_3 F 1.0409(14) 0.4284(3) 0.48792(16) 0.217(3) Uani 1 1 d D U . . .
P1_4 P 0.9872(7) 0.55313(12) 0.36671(12) 0.1715(16) Uani 1 1 d D U . . .
F1_4 F 0.9800(16) 0.5510(4) 0.39905(19) 0.278(5) Uani 1 1 d D U . . .
F2_4 F 1.1513(14) 0.5200(2) 0.36926(19) 0.214(3) Uani 1 1 d D U . . .
F3_4 F 0.9959(15) 0.5494(3) 0.33378(17) 0.231(4) Uani 1 1 d D U . . .
F4_4 F 0.8124(13) 0.5826(2) 0.3642(2) 0.252(4) Uani 1 1 d D U . . .
F5_4 F 0.8286(14) 0.5195(2) 0.36457(16) 0.208(3) Uani 1 1 d D U . . .
F6_4 F 1.1536(13) 0.5835(2) 0.3666(3) 0.272(5) Uani 1 1 d D U . . .
P1_5 P -0.1234(14) 0.2993(3) 0.1461(2) 0.114(3) Uani 0.564(11) 1 d D U P D 1
F1_5 F 0.034(2) 0.2733(4) 0.1625(3) 0.158(5) Uani 0.564(11) 1 d D U P D 1
F2_5 F -0.086(3) 0.3333(4) 0.1677(3) 0.119(5) Uani 0.564(11) 1 d D U P D 1
F3_5 F -0.283(2) 0.3248(4) 0.1300(2) 0.152(5) Uani 0.564(11) 1 d D U P D 1
F4_5 F -0.150(2) 0.2669(4) 0.1233(3) 0.158(5) Uani 0.564(11) 1 d D U P D 1
F5_5 F 0.0572(19) 0.3156(3) 0.1283(2) 0.120(4) Uani 0.564(11) 1 d D U P D 1
F6_5 F -0.293(2) 0.2823(4) 0.1659(3) 0.172(5) Uani 0.564(11) 1 d D U P D 1
P1_6 P 0.2969(7) 0.50470(15) 0.23989(11) 0.201(2) Uani 1 1 d D U . . .
F1_6 F 0.5019(13) 0.5125(3) 0.2557(2) 0.251(4) Uani 1 1 d D U . . .
F2_6 F 0.2958(13) 0.4630(2) 0.25227(17) 0.211(3) Uani 1 1 d D U . . .
F3_6 F 0.1029(13) 0.4997(3) 0.2218(2) 0.259(4) Uani 1 1 d D U . . .
F4_6 F 0.3148(15) 0.5476(3) 0.22910(19) 0.265(4) Uani 1 1 d D U . . .
F5_6 F 0.1731(13) 0.5208(2) 0.26419(19) 0.224(4) Uani 1 1 d D U . . .
F6_6 F 0.4221(14) 0.4864(3) 0.21450(17) 0.252(4) Uani 1 1 d D U . . .
N1_7 N 1.450(2) 0.5913(5) 0.3010(5) 0.333(12) Uani 1 1 d D U . . .
C1_7 C 1.468(3) 0.5616(4) 0.3112(5) 0.245(9) Uani 1 1 d D U . . .
C2_7 C 1.489(2) 0.5222(4) 0.3211(3) 0.211(7) Uani 1 1 d D U . . .
H2A_7 H 1.359346 0.508810 0.319581 0.317 Uiso 1 1 calc R U . . .
H2B_7 H 1.532927 0.522598 0.340403 0.317 Uiso 1 1 calc R U . . .
H2C_7 H 1.587776 0.508392 0.310198 0.317 Uiso 1 1 calc R U . . .
N1_8 N 0.9975(15) 0.3882(2) 0.27602(18) 0.123(3) Uani 1 1 d D U . . .
C1_8 C 0.9923(19) 0.4139(3) 0.2905(2) 0.123(4) Uani 1 1 d D U . . .
C2_8 C 0.980(2) 0.4471(3) 0.3089(2) 0.155(5) Uani 1 1 d D U . . .
H2A_8 H 0.913987 0.468788 0.299429 0.232 Uiso 1 1 calc R U . . .
H2B_8 H 1.115665 0.454977 0.314695 0.232 Uiso 1 1 calc R U . . .
H2C_8 H 0.903347 0.439913 0.325100 0.232 Uiso 1 1 calc R U . . .
P1_10 P 0.4843(5) 0.38742(7) 0.34808(5) 0.1004(8) Uani 1 1 d D U . . .
F1_10 F 0.4966(8) 0.37917(14) 0.38014(9) 0.1115(16) Uani 1 1 d D U . . .
F2_10 F 0.7174(9) 0.3858(2) 0.34603(13) 0.153(2) Uani 1 1 d D U . . .
F3_10 F 0.4736(9) 0.39514(17) 0.31613(10) 0.131(2) Uani 1 1 d D U . . .
F4_10 F 0.2541(9) 0.3801(3) 0.34884(13) 0.180(3) Uani 1 1 d D U . . .
F5_10 F 0.5010(11) 0.34093(15) 0.34326(11) 0.146(2) Uani 1 1 d D U . . .
F6_10 F 0.4803(15) 0.43085(16) 0.35353(13) 0.198(3) Uani 1 1 d D U . . .
P1_11 P -0.1161(17) 0.2978(3) 0.1499(2) 0.104(4) Uani 0.436(11) 1 d D U P D 2
F1_11 F 0.1203(17) 0.3010(5) 0.1503(4) 0.139(5) Uani 0.436(11) 1 d D U P D 2
F2_11 F -0.132(3) 0.3371(4) 0.1668(4) 0.111(6) Uani 0.436(11) 1 d D U P D 2
F3_11 F -0.3534(17) 0.2965(5) 0.1486(4) 0.152(6) Uani 0.436(11) 1 d D U P D 2
F4_11 F -0.105(3) 0.2576(4) 0.1343(3) 0.137(6) Uani 0.436(11) 1 d D U P D 2
F5_11 F -0.117(3) 0.3229(4) 0.1225(2) 0.115(5) Uani 0.436(11) 1 d D U P D 2
F6_11 F -0.111(3) 0.2751(4) 0.1782(3) 0.148(6) Uani 0.436(11) 1 d D U P D 2


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
C1_1 C2_1 1.3900 . ?
C1_1 C6_1 1.3900 . ?
C1_1 C7_1 1.501(7) . ?
C2_1 C3_1 1.3900 . ?
C3_1 C4_1 1.3900 . ?
C4_1 C5_1 1.3900 . ?
C5_1 C6_1 1.3900 . ?
C7_1 C8_1 1.338(9) . ?
C7_1 C15_1 1.504(6) . ?
C8_1 C14_1 1.496(6) . ?
C8_1 C106_1 1.502(8) . ?
C9_1 C10_1 1.3900 . ?
C9_1 C14_1 1.3900 . ?
C10_1 C11_1 1.3900 . ?
C11_1 C12_1 1.3900 . ?
C12_1 C13_1 1.3900 . ?
C13_1 C14_1 1.3900 . ?
C15_1 C16_1 1.3900 . ?
C15_1 C20_1 1.3900 . ?
C16_1 C17_1 1.3900 . ?
C17_1 C18_1 1.3900 . ?
C18_1 C19_1 1.3900 . ?
C18_1 N1_1 1.411(4) . ?
C19_1 C20_1 1.3900 . ?
N1_1 C21A_1 1.375(9) . ?
N1_1 C25A_1 1.388(9) . ?
N1_1 C21_1 1.3900 . ?
N1_1 C25_1 1.3900 . ?
C21_1 C22_1 1.3900 . ?
C22_1 C23_1 1.3900 . ?
C23_1 C22A_1 1.386(9) . ?
C23_1 C24_1 1.3900 . ?
C23_1 C24A_1 1.415(9) . ?
C23_1 C26_1 1.477(7) . ?
C24_1 C25_1 1.3900 . ?
C21A_1 C22A_1 1.389(9) . ?
C24A_1 C25A_1 1.399(9) . ?
C26_1 C27_1 1.358(11) . ?
C26_1 C30_1 1.385(12) . ?
C27_1 C28_1 1.396(9) . ?
C28_1 N2_1 1.313(10) . ?
C29_1 N2_1 1.309(10) . ?
C29_1 C30_1 1.390(10) . ?
C31_1 C32_1 1.363(10) . ?
C31_1 C36_1 1.384(10) . ?
C31_1 N2_1 1.477(7) . ?
C32_1 C33_1 1.386(8) . ?
C33_1 C34_1 1.383(10) . ?
C34_1 C35_1 1.388(9) . ?
C34_1 C37_1 1.498(8) . ?
C35_1 C36_1 1.389(8) . ?
C37_1 C43_1 1.342(8) . ?
C37_1 C38_1 1.495(9) . ?
C38_1 C44_1 1.401(9) . ?
C38_1 C39_1 1.410(10) . ?
C39_1 C40_1 1.390(9) . ?
C40_1 C41_1 1.386(10) . ?
C41_1 C42_1 1.374(10) . ?
C42_1 C44_1 1.379(9) . ?
C43_1 C51_1 1.485(9) . ?
C43_1 C45_1 1.500(8) . ?
C45_1 C49_1 1.376(10) . ?
C45_1 C46_1 1.382(11) . ?
C46_1 C47_1 1.375(11) . ?
C47_1 C48_1 1.345(14) . ?
C48_1 C50_1 1.367(15) . ?
C49_1 C50_1 1.427(11) . ?
C51_1 C52_1 1.390(9) . ?
C51_1 C56_1 1.410(11) . ?
C52_1 C53_1 1.373(9) . ?
C53_1 C54_1 1.372(11) . ?
C54_1 C55_1 1.369(10) . ?
C54_1 N3_1 1.465(9) . ?
C55_1 C56_1 1.389(10) . ?
C57_1 N3_1 1.344(10) . ?
C57_1 C58_1 1.377(11) . ?
C58_1 C59_1 1.379(12) . ?
C59_1 C60_1 1.374(11) . ?
C59_1 C64_1 1.458(8) . ?
C60_1 C61_1 1.366(10) . ?
C61_1 N3_1 1.321(10) . ?
N4_1 C66A_1 1.314(16) . ?
N4_1 C62A_1 1.387(17) . ?
N4_1 C62_1 1.3900 . ?
N4_1 C66_1 1.3900 . ?
N4_1 C67_1 1.457(8) . ?
C62_1 C63_1 1.3900 . ?
C63_1 C64_1 1.3900 . ?
C64_1 C65A_1 1.328(15) . ?
C64_1 C65_1 1.3900 . ?
C64_1 C63A_1 1.462(17) . ?
C65_1 C66_1 1.3900 . ?
C62A_1 C63A_1 1.434(16) . ?
C65A_1 C66A_1 1.363(16) . ?
N5_1 C93_1 1.315(10) . ?
N5_1 C97_1 1.326(9) . ?
N5_1 C90_1 1.469(7) . ?
N6_1 C101_1 1.326(8) . ?
N6_1 C100_1 1.364(8) . ?
N6_1 C103_1 1.460(7) . ?
C67_1 C72_1 1.348(11) . ?
C67_1 C68_1 1.371(11) . ?
C68_1 C69_1 1.382(10) . ?
C69_1 C70_1 1.371(10) . ?
C70_1 C71_1 1.402(11) . ?
C70_1 C73_1 1.485(9) . ?
C71_1 C72_1 1.390(10) . ?
C73_1 C80_1 1.349(9) . ?
C73_1 C74_1 1.501(7) . ?
C74_1 C75_1 1.3900 . ?
C74_1 C79_1 1.3900 . ?
C75_1 C76_1 1.3900 . ?
C76_1 C77_1 1.3900 . ?
C77_1 C78_1 1.3900 . ?
C78_1 C79_1 1.3900 . ?
C80_1 C87_1 1.493(9) . ?
C80_1 C81_1 1.519(10) . ?
C81_1 C82A_1 1.365(15) . ?
C81_1 C82_1 1.3900 . ?
C81_1 C86_1 1.3900 . ?
C81_1 C86A_1 1.445(17) . ?
C82_1 C83_1 1.3900 . ?
C83_1 C84_1 1.3900 . ?
C84_1 C85_1 1.3900 . ?
C85_1 C86_1 1.3900 . ?
C82A_1 C83A_1 1.431(14) . ?
C83A_1 C84A_1 1.376(17) . ?
C84A_1 C85A_1 1.374(16) . ?
C85A_1 C86A_1 1.432(14) . ?
C87_1 C88_1 1.363(12) . ?
C87_1 C92_1 1.364(12) . ?
C88_1 C89_1 1.407(9) . ?
C89_1 C90_1 1.366(11) . ?
C90_1 C91_1 1.355(11) . ?
C91_1 C92_1 1.412(9) . ?
C93_1 C94_1 1.381(9) . ?
C94_1 C95_1 1.379(10) . ?
C95_1 C96_1 1.383(10) . ?
C95_1 C98_1 1.490(8) . ?
C96_1 C97_1 1.377(9) . ?
C98_1 C99_1 1.369(10) . ?
C98_1 C102_1 1.388(9) . ?
C99_1 C100_1 1.368(8) . ?
C101_1 C102_1 1.380(9) . ?
C103_1 C108_1 1.374(9) . ?
C103_1 C104_1 1.388(8) . ?
C104_1 C105_1 1.379(9) . ?
C105_1 C106_1 1.397(9) . ?
C106_1 C107_1 1.386(8) . ?
C107_1 C108_1 1.390(8) . ?
P1_2 F1_2 1.569(4) . ?
P1_2 F4_2 1.579(6) . ?
P1_2 F2_2 1.589(5) . ?
P1_2 F3_2 1.592(4) . ?
P1_2 F6_2 1.592(4) . ?
P1_2 F5_2 1.595(4) . ?
P1_3 F3_3 1.539(6) . ?
P1_3 F1_3 1.548(6) . ?
P1_3 F4_3 1.590(6) . ?
P1_3 F5_3 1.615(7) . ?
P1_3 F2_3 1.616(7) . ?
P1_3 F6_3 1.616(8) . ?
P1_4 F6_4 1.525(8) . ?
P1_4 F4_4 1.549(7) . ?
P1_4 F5_4 1.571(7) . ?
P1_4 F1_4 1.581(9) . ?
P1_4 F2_4 1.584(7) . ?
P1_4 F3_4 1.613(8) . ?
P1_5 F3_5 1.581(10) . ?
P1_5 F4_5 1.583(10) . ?
P1_5 F1_5 1.583(10) . ?
P1_5 F2_5 1.591(10) . ?
P1_5 F5_5 1.599(10) . ?
P1_5 F6_5 1.608(10) . ?
P1_6 F2_6 1.554(7) . ?
P1_6 F5_6 1.558(8) . ?
P1_6 F3_6 1.566(8) . ?
P1_6 F4_6 1.570(7) . ?
P1_6 F1_6 1.583(8) . ?
P1_6 F6_6 1.632(9) . ?
N1_7 C1_7 1.142(8) . ?
C1_7 C2_7 1.445(8) . ?
N1_8 C1_8 1.135(7) . ?
C1_8 C2_8 1.454(8) . ?
P1_10 F6_10 1.517(6) . ?
P1_10 F4_10 1.559(6) . ?
P1_10 F2_10 1.563(6) . ?
P1_10 F3_10 1.581(5) . ?
P1_10 F1_10 1.590(5) . ?
P1_10 F5_10 1.620(6) . ?
P1_11 F4_11 1.581(11) . ?
P1_11 F1_11 1.582(11) . ?
P1_11 F3_11 1.586(11) . ?
P1_11 F6_11 1.588(11) . ?
P1_11 F2_11 1.588(11) . ?
P1_11 F5_11 1.588(10) . ?

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
C2_1 C1_1 C6_1 120.0 . . ?
C2_1 C1_1 C7_1 118.4(4) . . ?
C6_1 C1_1 C7_1 121.6(4) . . ?
C1_1 C2_1 C3_1 120.0 . . ?
C4_1 C3_1 C2_1 120.0 . . ?
C5_1 C4_1 C3_1 120.0 . . ?
C6_1 C5_1 C4_1 120.0 . . ?
C5_1 C6_1 C1_1 120.0 . . ?
C8_1 C7_1 C1_1 123.1(5) . . ?
C8_1 C7_1 C15_1 123.5(5) . . ?
C1_1 C7_1 C15_1 113.5(5) . . ?
C7_1 C8_1 C14_1 123.7(5) . . ?
C7_1 C8_1 C106_1 121.8(5) . . ?
C14_1 C8_1 C106_1 114.5(5) . . ?
C10_1 C9_1 C14_1 120.0 . . ?
C9_1 C10_1 C11_1 120.0 . . ?
C12_1 C11_1 C10_1 120.0 . . ?
C11_1 C12_1 C13_1 120.0 . . ?
C14_1 C13_1 C12_1 120.0 . . ?
C13_1 C14_1 C9_1 120.0 . . ?
C13_1 C14_1 C8_1 119.5(4) . . ?
C9_1 C14_1 C8_1 120.5(4) . . ?
C16_1 C15_1 C20_1 120.0 . . ?
C16_1 C15_1 C7_1 118.8(3) . . ?
C20_1 C15_1 C7_1 121.1(3) . . ?
C15_1 C16_1 C17_1 120.0 . . ?
C18_1 C17_1 C16_1 120.0 . . ?
C19_1 C18_1 C17_1 120.0 . . ?
C19_1 C18_1 N1_1 121.8(4) . . ?
C17_1 C18_1 N1_1 118.2(4) . . ?
C18_1 C19_1 C20_1 120.0 . . ?
C19_1 C20_1 C15_1 120.0 . . ?
C21A_1 N1_1 C25A_1 119.6(7) . . ?
C21_1 N1_1 C25_1 120.0 . . ?
C21A_1 N1_1 C18_1 122.0(7) . . ?
C25A_1 N1_1 C18_1 114.9(7) . . ?
C21_1 N1_1 C18_1 118.8(5) . . ?
C25_1 N1_1 C18_1 121.1(5) . . ?
N1_1 C21_1 C22_1 120.0 . . ?
C21_1 C22_1 C23_1 120.0 . . ?
C24_1 C23_1 C22_1 120.0 . . ?
C22A_1 C23_1 C24A_1 115.6(7) . . ?
C22A_1 C23_1 C26_1 122.6(8) . . ?
C24_1 C23_1 C26_1 121.9(6) . . ?
C22_1 C23_1 C26_1 117.8(5) . . ?
C24A_1 C23_1 C26_1 117.5(8) . . ?
C23_1 C24_1 C25_1 120.0 . . ?
C24_1 C25_1 N1_1 120.0 . . ?
N1_1 C21A_1 C22A_1 120.2(10) . . ?
C23_1 C22A_1 C21A_1 120.2(10) . . ?
C25A_1 C24A_1 C23_1 122.1(10) . . ?
N1_1 C25A_1 C24A_1 116.9(10) . . ?
C27_1 C26_1 C30_1 118.8(7) . . ?
C27_1 C26_1 C23_1 122.3(8) . . ?
C30_1 C26_1 C23_1 118.8(7) . . ?
C26_1 C27_1 C28_1 119.6(9) . . ?
N2_1 C28_1 C27_1 120.1(8) . . ?
N2_1 C29_1 C30_1 120.7(9) . . ?
C26_1 C30_1 C29_1 118.7(8) . . ?
C32_1 C31_1 C36_1 123.0(6) . . ?
C32_1 C31_1 N2_1 118.4(7) . . ?
C36_1 C31_1 N2_1 118.6(6) . . ?
C31_1 C32_1 C33_1 118.5(7) . . ?
C34_1 C33_1 C32_1 120.9(7) . . ?
C33_1 C34_1 C35_1 118.9(6) . . ?
C33_1 C34_1 C37_1 120.3(6) . . ?
C35_1 C34_1 C37_1 120.7(6) . . ?
C34_1 C35_1 C36_1 121.2(7) . . ?
C31_1 C36_1 C35_1 117.4(7) . . ?
C43_1 C37_1 C38_1 123.7(5) . . ?
C43_1 C37_1 C34_1 121.8(6) . . ?
C38_1 C37_1 C34_1 114.5(5) . . ?
C44_1 C38_1 C39_1 118.2(6) . . ?
C44_1 C38_1 C37_1 121.0(7) . . ?
C39_1 C38_1 C37_1 120.4(6) . . ?
C40_1 C39_1 C38_1 120.6(7) . . ?
C41_1 C40_1 C39_1 119.9(7) . . ?
C42_1 C41_1 C40_1 119.7(7) . . ?
C41_1 C42_1 C44_1 121.5(7) . . ?
C37_1 C43_1 C51_1 122.0(6) . . ?
C37_1 C43_1 C45_1 122.3(6) . . ?
C51_1 C43_1 C45_1 115.6(5) . . ?
C42_1 C44_1 C38_1 120.1(7) . . ?
C49_1 C45_1 C46_1 120.1(7) . . ?
C49_1 C45_1 C43_1 120.8(8) . . ?
C46_1 C45_1 C43_1 119.1(7) . . ?
C47_1 C46_1 C45_1 119.8(9) . . ?
C48_1 C47_1 C46_1 121.0(11) . . ?
C47_1 C48_1 C50_1 121.1(9) . . ?
C45_1 C49_1 C50_1 119.0(9) . . ?
C48_1 C50_1 C49_1 118.9(9) . . ?
C52_1 C51_1 C56_1 117.5(7) . . ?
C52_1 C51_1 C43_1 121.6(7) . . ?
C56_1 C51_1 C43_1 120.9(6) . . ?
C53_1 C52_1 C51_1 121.8(8) . . ?
C54_1 C53_1 C52_1 118.7(7) . . ?
C55_1 C54_1 C53_1 122.4(7) . . ?
C55_1 C54_1 N3_1 116.8(7) . . ?
C53_1 C54_1 N3_1 120.7(7) . . ?
C54_1 C55_1 C56_1 118.5(8) . . ?
C55_1 C56_1 C51_1 120.9(7) . . ?
N3_1 C57_1 C58_1 119.5(9) . . ?
C57_1 C58_1 C59_1 119.2(8) . . ?
C60_1 C59_1 C58_1 119.2(7) . . ?
C60_1 C59_1 C64_1 119.0(8) . . ?
C58_1 C59_1 C64_1 121.8(7) . . ?
C61_1 C60_1 C59_1 119.9(9) . . ?
N3_1 C61_1 C60_1 120.1(8) . . ?
C66A_1 N4_1 C62A_1 126.1(11) . . ?
C62_1 N4_1 C66_1 120.0 . . ?
C66A_1 N4_1 C67_1 123.4(10) . . ?
C62A_1 N4_1 C67_1 109.7(9) . . ?
C62_1 N4_1 C67_1 120.9(4) . . ?
C66_1 N4_1 C67_1 118.9(4) . . ?
C63_1 C62_1 N4_1 120.0 . . ?
C62_1 C63_1 C64_1 120.0 . . ?
C65_1 C64_1 C63_1 120.0 . . ?
C65A_1 C64_1 C59_1 131.2(10) . . ?
C65_1 C64_1 C59_1 119.1(5) . . ?
C63_1 C64_1 C59_1 120.7(5) . . ?
C65A_1 C64_1 C63A_1 111.2(10) . . ?
C59_1 C64_1 C63A_1 117.5(9) . . ?
C64_1 C65_1 C66_1 120.0 . . ?
C65_1 C66_1 N4_1 120.0 . . ?
N4_1 C62A_1 C63A_1 113.7(14) . . ?
C62A_1 C63A_1 C64_1 122.6(15) . . ?
C64_1 C65A_1 C66A_1 130.2(17) . . ?
N4_1 C66A_1 C65A_1 114.5(17) . . ?
C93_1 N5_1 C97_1 120.6(6) . . ?
C93_1 N5_1 C90_1 119.2(6) . . ?
C97_1 N5_1 C90_1 120.1(6) . . ?
C101_1 N6_1 C100_1 120.0(6) . . ?
C101_1 N6_1 C103_1 120.5(5) . . ?
C100_1 N6_1 C103_1 119.4(6) . . ?
C72_1 C67_1 C68_1 122.4(7) . . ?
C72_1 C67_1 N4_1 121.2(8) . . ?
C68_1 C67_1 N4_1 116.4(7) . . ?
C67_1 C68_1 C69_1 118.2(8) . . ?
C70_1 C69_1 C68_1 122.1(8) . . ?
C69_1 C70_1 C71_1 117.6(7) . . ?
C69_1 C70_1 C73_1 120.3(8) . . ?
C71_1 C70_1 C73_1 121.9(7) . . ?
C72_1 C71_1 C70_1 120.7(8) . . ?
C67_1 C72_1 C71_1 118.9(8) . . ?
C80_1 C73_1 C70_1 122.5(6) . . ?
C80_1 C73_1 C74_1 124.4(6) . . ?
C70_1 C73_1 C74_1 113.0(5) . . ?
C75_1 C74_1 C79_1 120.0 . . ?
C75_1 C74_1 C73_1 119.4(5) . . ?
C79_1 C74_1 C73_1 120.6(6) . . ?
C76_1 C75_1 C74_1 120.0 . . ?
C75_1 C76_1 C77_1 120.0 . . ?
C78_1 C77_1 C76_1 120.0 . . ?
C77_1 C78_1 C79_1 120.0 . . ?
C78_1 C79_1 C74_1 120.0 . . ?
C73_1 C80_1 C87_1 120.6(6) . . ?
C73_1 C80_1 C81_1 124.8(6) . . ?
C87_1 C80_1 C81_1 114.5(6) . . ?
C82_1 C81_1 C86_1 120.0 . . ?
C82A_1 C81_1 C86A_1 119.8(12) . . ?
C82A_1 C81_1 C80_1 125.0(11) . . ?
C82_1 C81_1 C80_1 111.1(9) . . ?
C86_1 C81_1 C80_1 123.1(8) . . ?
C86A_1 C81_1 C80_1 113.2(10) . . ?
C83_1 C82_1 C81_1 120.0 . . ?
C82_1 C83_1 C84_1 120.00(6) . . ?
C85_1 C84_1 C83_1 120.0 . . ?
C84_1 C85_1 C86_1 120.0 . . ?
C85_1 C86_1 C81_1 120.0 . . ?
C81_1 C82A_1 C83A_1 117.7(15) . . ?
C84A_1 C83A_1 C82A_1 121.1(14) . . ?
C85A_1 C84A_1 C83A_1 124.2(14) . . ?
C84A_1 C85A_1 C86A_1 114.6(15) . . ?
C85A_1 C86A_1 C81_1 122.1(15) . . ?
C88_1 C87_1 C92_1 119.4(7) . . ?
C88_1 C87_1 C80_1 118.3(8) . . ?
C92_1 C87_1 C80_1 122.3(8) . . ?
C87_1 C88_1 C89_1 120.1(8) . . ?
C90_1 C89_1 C88_1 118.6(8) . . ?
C91_1 C90_1 C89_1 123.0(6) . . ?
C91_1 C90_1 N5_1 119.7(7) . . ?
C89_1 C90_1 N5_1 117.3(7) . . ?
C90_1 C91_1 C92_1 116.9(8) . . ?
C87_1 C92_1 C91_1 121.9(8) . . ?
N5_1 C93_1 C94_1 122.3(8) . . ?
C95_1 C94_1 C93_1 118.4(7) . . ?
C94_1 C95_1 C96_1 118.1(6) . . ?
C94_1 C95_1 C98_1 119.8(7) . . ?
C96_1 C95_1 C98_1 122.0(7) . . ?
C97_1 C96_1 C95_1 120.3(8) . . ?
N5_1 C97_1 C96_1 120.1(8) . . ?
C99_1 C98_1 C102_1 118.6(6) . . ?
C99_1 C98_1 C95_1 120.9(6) . . ?
C102_1 C98_1 C95_1 120.4(6) . . ?
C100_1 C99_1 C98_1 120.9(6) . . ?
N6_1 C100_1 C99_1 119.8(7) . . ?
N6_1 C101_1 C102_1 121.8(6) . . ?
C101_1 C102_1 C98_1 118.7(7) . . ?
C108_1 C103_1 C104_1 121.4(6) . . ?
C108_1 C103_1 N6_1 118.6(6) . . ?
C104_1 C103_1 N6_1 120.1(6) . . ?
C105_1 C104_1 C103_1 118.8(6) . . ?
C104_1 C105_1 C106_1 121.2(6) . . ?
C107_1 C106_1 C105_1 118.5(6) . . ?
C107_1 C106_1 C8_1 118.8(6) . . ?
C105_1 C106_1 C8_1 122.7(5) . . ?
C106_1 C107_1 C108_1 120.9(6) . . ?
C103_1 C108_1 C107_1 119.1(6) . . ?
C29_1 N2_1 C28_1 122.0(6) . . ?
C29_1 N2_1 C31_1 119.3(7) . . ?
C28_1 N2_1 C31_1 118.6(7) . . ?
C61_1 N3_1 C57_1 122.1(7) . . ?
C61_1 N3_1 C54_1 119.8(7) . . ?
C57_1 N3_1 C54_1 117.9(7) . . ?
F1_2 P1_2 F4_2 90.5(4) . . ?
F1_2 P1_2 F2_2 90.5(3) . . ?
F4_2 P1_2 F2_2 178.8(3) . . ?
F1_2 P1_2 F3_2 179.0(4) . . ?
F4_2 P1_2 F3_2 90.5(3) . . ?
F2_2 P1_2 F3_2 88.5(3) . . ?
F1_2 P1_2 F6_2 91.1(3) . . ?
F4_2 P1_2 F6_2 90.9(3) . . ?
F2_2 P1_2 F6_2 89.6(3) . . ?
F3_2 P1_2 F6_2 88.9(3) . . ?
F1_2 P1_2 F5_2 90.2(3) . . ?
F4_2 P1_2 F5_2 90.1(3) . . ?
F2_2 P1_2 F5_2 89.3(3) . . ?
F3_2 P1_2 F5_2 89.8(2) . . ?
F6_2 P1_2 F5_2 178.3(3) . . ?
F3_3 P1_3 F1_3 175.4(6) . . ?
F3_3 P1_3 F4_3 91.2(3) . . ?
F1_3 P1_3 F4_3 92.1(4) . . ?
F3_3 P1_3 F5_3 88.6(4) . . ?
F1_3 P1_3 F5_3 94.6(5) . . ?
F4_3 P1_3 F5_3 89.5(5) . . ?
F3_3 P1_3 F2_3 87.0(4) . . ?
F1_3 P1_3 F2_3 89.6(4) . . ?
F4_3 P1_3 F2_3 177.7(5) . . ?
F5_3 P1_3 F2_3 91.9(5) . . ?
F3_3 P1_3 F6_3 88.4(4) . . ?
F1_3 P1_3 F6_3 88.2(5) . . ?
F4_3 P1_3 F6_3 94.1(5) . . ?
F5_3 P1_3 F6_3 175.3(6) . . ?
F2_3 P1_3 F6_3 84.3(5) . . ?
F6_4 P1_4 F4_4 95.8(5) . . ?
F6_4 P1_4 F5_4 174.1(7) . . ?
F4_4 P1_4 F5_4 88.2(5) . . ?
F6_4 P1_4 F1_4 94.0(6) . . ?
F4_4 P1_4 F1_4 94.2(6) . . ?
F5_4 P1_4 F1_4 90.1(6) . . ?
F6_4 P1_4 F2_4 89.4(5) . . ?
F4_4 P1_4 F2_4 174.8(6) . . ?
F5_4 P1_4 F2_4 86.6(5) . . ?
F1_4 P1_4 F2_4 85.5(6) . . ?
F6_4 P1_4 F3_4 90.6(6) . . ?
F4_4 P1_4 F3_4 90.8(6) . . ?
F5_4 P1_4 F3_4 84.9(5) . . ?
F1_4 P1_4 F3_4 172.8(6) . . ?
F2_4 P1_4 F3_4 89.1(5) . . ?
F3_5 P1_5 F4_5 88.5(7) . . ?
F3_5 P1_5 F1_5 179.0(12) . . ?
F4_5 P1_5 F1_5 91.3(8) . . ?
F3_5 P1_5 F2_5 91.1(8) . . ?
F4_5 P1_5 F2_5 176.2(11) . . ?
F1_5 P1_5 F2_5 89.2(8) . . ?
F3_5 P1_5 F5_5 92.6(8) . . ?
F4_5 P1_5 F5_5 86.8(8) . . ?
F1_5 P1_5 F5_5 88.4(8) . . ?
F2_5 P1_5 F5_5 89.5(8) . . ?
F3_5 P1_5 F6_5 91.3(9) . . ?
F4_5 P1_5 F6_5 95.3(9) . . ?
F1_5 P1_5 F6_5 87.7(9) . . ?
F2_5 P1_5 F6_5 88.5(9) . . ?
F5_5 P1_5 F6_5 175.6(10) . . ?
F2_6 P1_6 F5_6 91.5(4) . . ?
F2_6 P1_6 F3_6 96.3(5) . . ?
F5_6 P1_6 F3_6 91.3(6) . . ?
F2_6 P1_6 F4_6 174.9(6) . . ?
F5_6 P1_6 F4_6 88.1(6) . . ?
F3_6 P1_6 F4_6 88.9(5) . . ?
F2_6 P1_6 F1_6 88.7(5) . . ?
F5_6 P1_6 F1_6 92.0(6) . . ?
F3_6 P1_6 F1_6 174.0(6) . . ?
F4_6 P1_6 F1_6 86.2(5) . . ?
F2_6 P1_6 F6_6 86.9(5) . . ?
F5_6 P1_6 F6_6 177.9(6) . . ?
F3_6 P1_6 F6_6 87.7(6) . . ?
F4_6 P1_6 F6_6 93.7(5) . . ?
F1_6 P1_6 F6_6 89.2(6) . . ?
N1_7 C1_7 C2_7 174(3) . . ?
N1_8 C1_8 C2_8 178.5(15) . . ?
F6_10 P1_10 F4_10 97.8(5) . . ?
F6_10 P1_10 F2_10 93.9(5) . . ?
F4_10 P1_10 F2_10 168.4(5) . . ?
F6_10 P1_10 F3_10 90.4(3) . . ?
F4_10 P1_10 F3_10 91.3(4) . . ?
F2_10 P1_10 F3_10 88.4(4) . . ?
F6_10 P1_10 F1_10 90.2(3) . . ?
F4_10 P1_10 F1_10 89.0(3) . . ?
F2_10 P1_10 F1_10 91.2(3) . . ?
F3_10 P1_10 F1_10 179.3(4) . . ?
F6_10 P1_10 F5_10 176.6(5) . . ?
F4_10 P1_10 F5_10 85.1(4) . . ?
F2_10 P1_10 F5_10 83.3(4) . . ?
F3_10 P1_10 F5_10 91.4(3) . . ?
F1_10 P1_10 F5_10 87.9(3) . . ?
F4_11 P1_11 F1_11 90.7(9) . . ?
F4_11 P1_11 F3_11 90.6(10) . . ?
F1_11 P1_11 F3_11 177.4(11) . . ?
F4_11 P1_11 F6_11 89.2(9) . . ?
F1_11 P1_11 F6_11 90.9(10) . . ?
F3_11 P1_11 F6_11 91.4(9) . . ?
F4_11 P1_11 F2_11 177.0(11) . . ?
F1_11 P1_11 F2_11 90.5(10) . . ?
F3_11 P1_11 F2_11 88.3(10) . . ?
F6_11 P1_11 F2_11 88.1(10) . . ?
F4_11 P1_11 F5_11 94.1(9) . . ?
F1_11 P1_11 F5_11 88.1(9) . . ?
F3_11 P1_11 F5_11 89.6(9) . . ?
F6_11 P1_11 F5_11 176.5(10) . . ?
F2_11 P1_11 F5_11 88.6(9) . . ?

