# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_PTP-dq-PF6
_database_code_depnum_ccdc_archive 'CCDC 2152910'
loop_
_audit_author_name
_audit_author_address
'Cai-Hui Rao and Jie Zhang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2022-02-18 deposited with the CCDC.	2022-07-01 downloaded from the CCDC.
;
_audit_creation_date             2022-02-17
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        PTP-dq-PF6
_chemical_formula_moiety         '3(C24 H16 Cl N6), 3(F6 P)'
_chemical_formula_sum            'C72 H48 Cl3 F18 N18 P3'
_chemical_formula_weight         1706.54
_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 0.0033 0.0016 '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 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   15.627(3)
_cell_length_b                   21.005(8)
_cell_length_c                   21.972(6)
_cell_angle_alpha                90
_cell_angle_beta                 78.05(3)
_cell_angle_gamma                90
_cell_volume                     7056(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6737
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3900
_cell_measurement_theta_min      4.0760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74554
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_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  0.0792
_diffrn_reflns_av_unetI/netI     0.1418
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            51953
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.948
_diffrn_reflns_theta_min         3.517
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5973
_reflns_number_total             17539
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         17539
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2578
_refine_ls_R_factor_gt           0.0957
_refine_ls_restrained_S_all      1.017
_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)+(0.1520P)²+0.5260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2467
_refine_ls_wR_factor_ref         0.3531
_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:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C38(H38),
 C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48),
  C50(H50), C51(H51), C53(H53), C54(H54), C56(H56), C57(H57), C59(H59),
 C62(H62), C64(H64), C65(H65), C66(H66), C67(H67), C69(H69), C70(H70), C71(H71),
  C72(H72)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
C1 C 1.0026(4) 0.6542(3) 0.7102(3) 0.0633(16) Uani 1 1 d . . . . .
C2 C 0.9900(4) 0.6967(3) 0.6655(3) 0.0720(18) Uani 1 1 d . . . . .
H2 H 1.016219 0.736675 0.661885 0.086 Uiso 1 1 calc R . . . .
C3 C 0.9374(4) 0.6780(3) 0.6266(3) 0.0628(16) Uani 1 1 d . . . . .
H3 H 0.927850 0.703951 0.594341 0.075 Uiso 1 1 calc R . . . .
C4 C 0.8987(3) 0.6187(2) 0.6370(2) 0.0475(12) Uani 1 1 d . . . . .
C5 C 0.7934(3) 0.6340(3) 0.5710(2) 0.0498(13) Uani 1 1 d . . . . .
H5 H 0.798392 0.677772 0.575707 0.060 Uiso 1 1 calc R . . . .
C6 C 0.7394(3) 0.6113(3) 0.5354(2) 0.0509(13) Uani 1 1 d . . . . .
H6 H 0.708962 0.639788 0.515319 0.061 Uiso 1 1 calc R . . . .
C7 C 0.8327(4) 0.5318(3) 0.5932(2) 0.0566(14) Uani 1 1 d . . . . .
H7 H 0.865822 0.504394 0.612308 0.068 Uiso 1 1 calc R . . . .
C8 C 0.7773(4) 0.5076(3) 0.5590(2) 0.0570(14) Uani 1 1 d . . . . .
H8 H 0.772278 0.463663 0.556116 0.068 Uiso 1 1 calc R . . . .
C9 C 0.7282(3) 0.5457(3) 0.5282(2) 0.0491(13) Uani 1 1 d . . . . .
C10 C 0.6689(3) 0.5201(3) 0.4898(2) 0.0503(13) Uani 1 1 d . . . . .
C11 C 0.6463(3) 0.5539(3) 0.4413(2) 0.0473(12) Uani 1 1 d . . . . .
H11 H 0.668829 0.594519 0.431822 0.057 Uiso 1 1 calc R . . . .
C12 C 0.5902(3) 0.5273(3) 0.4069(2) 0.0484(13) Uani 1 1 d . . . . .
C13 C 0.6349(3) 0.4593(3) 0.5022(2) 0.0485(13) Uani 1 1 d . . . . .
H13 H 0.648154 0.435176 0.534507 0.058 Uiso 1 1 calc R . . . .
C14 C 0.5805(3) 0.4352(3) 0.4648(2) 0.0526(14) Uani 1 1 d . . . . .
C15 C 0.5624(4) 0.5613(3) 0.3553(2) 0.0567(14) Uani 1 1 d . . . . .
C16 C 0.5801(5) 0.6467(3) 0.2888(3) 0.092(2) Uani 1 1 d . . . . .
H16 H 0.607878 0.684907 0.275468 0.110 Uiso 1 1 calc R . . . .
C17 C 0.5153(5) 0.6243(4) 0.2591(3) 0.090(2) Uani 1 1 d . . . . .
H17 H 0.499939 0.647368 0.226878 0.108 Uiso 1 1 calc R . . . .
C18 C 0.4752(4) 0.5689(3) 0.2778(3) 0.0759(18) Uani 1 1 d . . . . .
H18 H 0.431786 0.553131 0.258736 0.091 Uiso 1 1 calc R . . . .
C19 C 0.4996(4) 0.5357(3) 0.3260(3) 0.0618(15) Uani 1 1 d . . . . .
H19 H 0.474171 0.496612 0.338523 0.074 Uiso 1 1 calc R . . . .
C20 C 0.5465(3) 0.3690(3) 0.4743(2) 0.0524(13) Uani 1 1 d . . . . .
C21 C 0.4927(4) 0.3441(3) 0.4378(3) 0.0625(15) Uani 1 1 d . . . . .
H21 H 0.477721 0.368188 0.406050 0.075 Uiso 1 1 calc R . . . .
C22 C 0.4616(4) 0.2832(3) 0.4490(3) 0.0713(17) Uani 1 1 d . . . . .
H22 H 0.424754 0.265419 0.425340 0.086 Uiso 1 1 calc R . . . .
C23 C 0.4857(5) 0.2496(4) 0.4955(3) 0.082(2) Uani 1 1 d . . . . .
H23 H 0.466972 0.207836 0.503727 0.099 Uiso 1 1 calc R . . . .
C24 C 0.5379(6) 0.2782(4) 0.5297(4) 0.113(3) Uani 1 1 d . . . . .
H24 H 0.551629 0.255326 0.562585 0.136 Uiso 1 1 calc R . . . .
C25 C 0.7477(4) 0.3465(3) 0.6759(3) 0.0606(15) Uani 1 1 d . . . . .
C26 C 0.7818(4) 0.2985(3) 0.7066(3) 0.0650(16) Uani 1 1 d . . . . .
H26 H 0.770060 0.255835 0.700639 0.078 Uiso 1 1 calc R . . . .
C27 C 0.8341(4) 0.3176(3) 0.7464(3) 0.0576(14) Uani 1 1 d . . . . .
H27 H 0.861210 0.288390 0.768013 0.069 Uiso 1 1 calc R . . . .
C28 C 0.8442(3) 0.3820(3) 0.7525(2) 0.0449(12) Uani 1 1 d . . . . .
C29 C 0.9432(4) 0.4609(3) 0.7757(3) 0.0549(14) Uani 1 1 d . . . . .
H29 H 0.937288 0.481670 0.739475 0.066 Uiso 1 1 calc R . . . .
C30 C 0.9962(3) 0.4863(3) 0.8127(2) 0.0555(14) Uani 1 1 d . . . . .
H30 H 1.025419 0.524301 0.800727 0.067 Uiso 1 1 calc R . . . .
C31 C 1.0070(3) 0.4573(2) 0.8663(2) 0.0427(12) Uani 1 1 d . . . . .
C32 C 0.9608(4) 0.4009(3) 0.8821(2) 0.0554(14) Uani 1 1 d . . . . .
H32 H 0.965055 0.379669 0.918458 0.066 Uiso 1 1 calc R . . . .
C33 C 0.9090(4) 0.3767(3) 0.8443(2) 0.0544(14) Uani 1 1 d . . . . .
H33 H 0.879257 0.338676 0.855442 0.065 Uiso 1 1 calc R . . . .
C34 C 1.0622(3) 0.4843(3) 0.9069(2) 0.0435(12) Uani 1 1 d . . . . .
C35 C 1.0859(3) 0.4514(3) 0.9553(2) 0.0472(12) Uani 1 1 d . . . . .
H35 H 1.068363 0.409268 0.962688 0.057 Uiso 1 1 calc R . . . .
C36 C 1.1355(3) 0.4803(3) 0.9931(2) 0.0469(13) Uani 1 1 d . . . . .
C37 C 1.1435(3) 0.5728(3) 0.9354(2) 0.0479(12) Uani 1 1 d . . . . .
C38 C 1.0924(3) 0.5466(3) 0.8971(2) 0.0503(13) Uani 1 1 d . . . . .
H38 H 1.078356 0.570640 0.865040 0.060 Uiso 1 1 calc R . . . .
C39 C 1.1804(3) 0.6383(2) 0.9254(2) 0.0487(13) Uani 1 1 d . . . . .
C40 C 1.1983(4) 0.7276(3) 0.8669(3) 0.0754(18) Uani 1 1 d . . . . .
H40 H 1.188087 0.750019 0.832615 0.090 Uiso 1 1 calc R . . . .
C41 C 1.2473(4) 0.7571(3) 0.9037(3) 0.0686(17) Uani 1 1 d . . . . .
H41 H 1.269068 0.797990 0.894849 0.082 Uiso 1 1 calc R . . . .
C42 C 1.2632(4) 0.7236(3) 0.9545(3) 0.0640(16) Uani 1 1 d . . . . .
H42 H 1.297243 0.741274 0.980228 0.077 Uiso 1 1 calc R . . . .
C43 C 1.2280(4) 0.6640(3) 0.9664(3) 0.0550(14) Uani 1 1 d . . . . .
H43 H 1.235711 0.641204 1.001180 0.066 Uiso 1 1 calc R . . . .
C44 C 1.1575(4) 0.4478(3) 1.0481(2) 0.0540(14) Uani 1 1 d . . . . .
C45 C 1.2148(4) 0.4744(3) 1.0805(3) 0.0639(16) Uani 1 1 d . . . . .
H45 H 1.242341 0.512709 1.067422 0.077 Uiso 1 1 calc R . . . .
C46 C 1.2317(4) 0.4439(3) 1.1330(3) 0.0674(17) Uani 1 1 d . . . . .
H46 H 1.269204 0.461933 1.156008 0.081 Uiso 1 1 calc R . . . .
C47 C 1.1922(4) 0.3872(4) 1.1498(3) 0.0754(19) Uani 1 1 d . . . . .
H47 H 1.202926 0.365131 1.184175 0.091 Uiso 1 1 calc R . . . .
C48 C 1.1359(4) 0.3630(3) 1.1152(3) 0.0744(18) Uani 1 1 d . . . . .
H48 H 1.108831 0.324325 1.127435 0.089 Uiso 1 1 calc R . . . .
C49 C 0.6456(4) 0.6513(3) 1.0102(3) 0.0571(14) Uani 1 1 d . . . . .
C50 C 0.6270(4) 0.6954(3) 0.9683(3) 0.0673(17) Uani 1 1 d . . . . .
H50 H 0.650475 0.736261 0.965998 0.081 Uiso 1 1 calc R . . . .
C51 C 0.5728(4) 0.6767(3) 0.9302(3) 0.0629(16) Uani 1 1 d . . . . .
H51 H 0.558668 0.703850 0.900332 0.075 Uiso 1 1 calc R . . . .
C52 C 0.5397(3) 0.6154(3) 0.9382(2) 0.0457(12) Uani 1 1 d . . . . .
C53 C 0.4334(3) 0.6307(3) 0.8736(3) 0.0559(14) Uani 1 1 d . . . . .
H53 H 0.439852 0.674510 0.877120 0.067 Uiso 1 1 calc R . . . .
C54 C 0.3769(4) 0.6076(3) 0.8387(3) 0.0602(15) Uani 1 1 d . . . . .
H54 H 0.345340 0.636001 0.819388 0.072 Uiso 1 1 calc R . . . .
C55 C 0.3660(3) 0.5429(3) 0.8318(2) 0.0474(13) Uani 1 1 d . . . . .
C56 C 0.4137(4) 0.5047(3) 0.8627(3) 0.0741(18) Uani 1 1 d . . . . .
H56 H 0.408271 0.460768 0.859694 0.089 Uiso 1 1 calc R . . . .
C57 C 0.4687(5) 0.5283(3) 0.8974(3) 0.0709(18) Uani 1 1 d . . . . .
H57 H 0.499510 0.500446 0.917869 0.085 Uiso 1 1 calc R . . . .
C58 C 0.3067(3) 0.5175(3) 0.7925(2) 0.0475(13) Uani 1 1 d . . . . .
C59 C 0.2861(3) 0.5513(3) 0.7434(2) 0.0508(13) Uani 1 1 d . . . . .
H59 H 0.309443 0.591758 0.733981 0.061 Uiso 1 1 calc R . . . .
C60 C 0.2312(3) 0.5253(3) 0.7086(2) 0.0474(13) Uani 1 1 d . . . . .
C61 C 0.2168(3) 0.4340(3) 0.7671(2) 0.0472(12) Uani 1 1 d . . . . .
C62 C 0.2709(3) 0.4567(3) 0.8045(2) 0.0504(13) Uani 1 1 d . . . . .
H62 H 0.283186 0.432232 0.836891 0.060 Uiso 1 1 calc R . . . .
C63 C 0.2061(3) 0.5604(3) 0.6549(2) 0.0485(13) Uani 1 1 d . . . . .
C64 C 0.1468(3) 0.5342(3) 0.6230(2) 0.0567(14) Uani 1 1 d . . . . .
H64 H 0.122488 0.494432 0.634071 0.068 Uiso 1 1 calc R . . . .
C65 C 0.1241(4) 0.5680(3) 0.5745(3) 0.0652(16) Uani 1 1 d . . . . .
H65 H 0.083905 0.551918 0.552595 0.078 Uiso 1 1 calc R . . . .
C66 C 0.1634(5) 0.6261(4) 0.5599(3) 0.081(2) Uani 1 1 d . . . . .
H66 H 0.149808 0.650516 0.527907 0.097 Uiso 1 1 calc R . . . .
C67 C 0.2225(5) 0.6476(3) 0.5929(3) 0.085(2) Uani 1 1 d . . . . .
H67 H 0.249664 0.686383 0.581396 0.102 Uiso 1 1 calc R . . . .
C68 C 0.1765(4) 0.3694(3) 0.7768(2) 0.0540(14) Uani 1 1 d . . . . .
C69 C 0.1259(4) 0.3457(3) 0.7377(3) 0.0600(15) Uani 1 1 d . . . . .
H69 H 0.115787 0.369943 0.704486 0.072 Uiso 1 1 calc R . . . .
C70 C 0.0902(4) 0.2854(3) 0.7483(3) 0.0678(16) Uani 1 1 d . . . . .
H70 H 0.056908 0.267997 0.721930 0.081 Uiso 1 1 calc R . . . .
C71 C 0.1052(4) 0.2526(3) 0.7981(3) 0.0750(18) Uani 1 1 d . . . . .
H71 H 0.082535 0.211824 0.806630 0.090 Uiso 1 1 calc R . . . .
C72 C 0.1545(5) 0.2805(4) 0.8357(4) 0.102(3) Uani 1 1 d . . . . .
H72 H 0.163456 0.257677 0.870106 0.122 Uiso 1 1 calc R . . . .
Cl1 Cl 0.70951(13) 0.66858(9) 1.06268(8) 0.0890(6) Uani 1 1 d . . . . .
Cl2 Cl 1.06858(13) 0.67142(9) 0.76208(8) 0.0888(6) Uani 1 1 d . . . . .
Cl3 Cl 0.68724(12) 0.32892(9) 0.62018(8) 0.0893(6) Uani 1 1 d . . . . .
F1 F 0.6481(3) 0.58437(19) 0.67320(17) 0.1012(14) Uani 1 1 d . . . . .
F2 F 0.6232(3) 0.68822(19) 0.67616(17) 0.0992(13) Uani 1 1 d . . . . .
F3 F 0.5199(2) 0.6199(2) 0.72371(18) 0.0992(13) Uani 1 1 d . . . . .
F4 F 0.5859(3) 0.68437(19) 0.77997(17) 0.1025(14) Uani 1 1 d . . . . .
F5 F 0.6102(3) 0.5810(2) 0.77819(18) 0.1044(14) Uani 1 1 d . . . . .
F6 F 0.7150(2) 0.6498(2) 0.7295(2) 0.1081(15) Uani 1 1 d . . . . .
F7 F 0.7183(4) 0.3867(3) 0.8727(3) 0.212(4) Uani 1 1 d . . . . .
F8 F 0.6376(3) 0.3209(3) 0.82846(17) 0.1170(16) Uani 1 1 d . . . . .
F9 F 0.5748(7) 0.4090(4) 0.8745(4) 0.251(5) Uani 1 1 d . . . . .
F10 F 0.5464(4) 0.3216(3) 0.9146(4) 0.221(4) Uani 1 1 d . . . . .
F11 F 0.6779(6) 0.2998(3) 0.9120(3) 0.204(3) Uani 1 1 d . . . . .
F12 F 0.6220(3) 0.3919(3) 0.9544(2) 0.135(2) Uani 1 1 d . . . . .
F13 F 0.9839(3) 0.4119(2) 0.6310(2) 0.1124(15) Uani 1 1 d . . . . .
F14 F 1.0057(3) 0.3082(2) 0.6249(2) 0.1188(16) Uani 1 1 d . . . . .
F15 F 1.1104(2) 0.3762(2) 0.57973(17) 0.0902(12) Uani 1 1 d . . . . .
F16 F 0.9150(3) 0.3503(3) 0.5725(2) 0.1260(19) Uani 1 1 d . . . . .
F17 F 1.0216(3) 0.4188(3) 0.5268(2) 0.1294(17) Uani 1 1 d . . . . .
F18 F 1.0417(3) 0.3155(2) 0.5213(2) 0.1251(17) Uani 1 1 d . . . . .
N1 N 0.5704(4) 0.3360(3) 0.5198(3) 0.098(2) Uani 1 1 d . . . . .
N2 N 0.5587(3) 0.4683(2) 0.4180(2) 0.0533(11) Uani 1 1 d . . . . .
N3 N 0.6040(4) 0.6153(2) 0.3359(3) 0.0764(15) Uani 1 1 d . . . . .
N4 N 0.8399(3) 0.5947(2) 0.59966(18) 0.0454(10) Uani 1 1 d . . . . .
N5 N 0.9161(3) 0.5793(2) 0.6789(2) 0.0540(11) Uani 1 1 d . . . . .
N6 N 0.9687(3) 0.5973(2) 0.7165(2) 0.0607(12) Uani 1 1 d . . . . .
N7 N 1.1643(3) 0.6699(2) 0.8765(2) 0.0630(13) Uani 1 1 d . . . . .
N8 N 1.1647(3) 0.5397(2) 0.98313(19) 0.0509(11) Uani 1 1 d . . . . .
N9 N 1.1175(3) 0.3917(2) 1.0647(2) 0.0641(13) Uani 1 1 d . . . . .
N10 N 0.9001(3) 0.4059(2) 0.79228(18) 0.0449(10) Uani 1 1 d . . . . .
N11 N 0.8082(3) 0.4255(2) 0.7239(2) 0.0572(12) Uani 1 1 d . . . . .
N12 N 0.7591(3) 0.4074(3) 0.6830(2) 0.0652(13) Uani 1 1 d . . . . .
N13 N 0.6157(3) 0.5924(2) 1.0141(2) 0.0605(12) Uani 1 1 d . . . . .
N14 N 0.5615(3) 0.5746(2) 0.9772(2) 0.0542(11) Uani 1 1 d . . . . .
N15 N 0.4793(3) 0.5916(2) 0.90271(18) 0.0456(10) Uani 1 1 d . . . . .
N16 N 0.1898(4) 0.3373(3) 0.8265(3) 0.0877(19) Uani 1 1 d . . . . .
N17 N 0.1962(3) 0.4678(2) 0.72008(19) 0.0506(11) Uani 1 1 d . . . . .
N18 N 0.2437(3) 0.6166(2) 0.6404(2) 0.0676(13) Uani 1 1 d . . . . .
P1 P 0.62971(10) 0.35658(8) 0.89112(7) 0.0581(4) Uani 1 1 d . . . . .
P2 P 0.61885(10) 0.63347(8) 0.72685(7) 0.0569(4) Uani 1 1 d . . . . .
P3 P 1.01177(10) 0.36373(8) 0.57615(7) 0.0575(4) 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
C1 C2 1.373(8) . ?
C1 Cl2 1.726(6) . ?
C1 N6 1.303(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.361(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(7) . ?
C4 N4 1.442(6) . ?
C4 N5 1.309(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.350(7) . ?
C5 N4 1.340(6) . ?
C6 H6 0.9300 . ?
C6 C9 1.403(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.358(7) . ?
C7 N4 1.337(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(7) . ?
C9 C10 1.478(7) . ?
C10 C11 1.386(7) . ?
C10 C13 1.389(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(7) . ?
C12 C15 1.478(7) . ?
C12 N2 1.338(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.392(7) . ?
C14 C20 1.488(8) . ?
C14 N2 1.342(7) . ?
C15 C19 1.388(8) . ?
C15 N3 1.334(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.395(9) . ?
C16 N3 1.344(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.344(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.380(7) . ?
C20 N1 1.333(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.372(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.358(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.358(9) . ?
C24 H24 0.9300 . ?
C24 N1 1.315(9) . ?
C25 C26 1.379(8) . ?
C25 Cl3 1.735(6) . ?
C25 N12 1.306(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.375(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.371(7) . ?
C28 N10 1.449(6) . ?
C28 N11 1.300(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.381(7) . ?
C29 N10 1.348(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.367(7) . ?
C31 C32 1.392(7) . ?
C31 C34 1.476(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.371(7) . ?
C33 H33 0.9300 . ?
C33 N10 1.331(6) . ?
C34 C35 1.383(7) . ?
C34 C38 1.394(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.388(7) . ?
C36 C44 1.488(7) . ?
C36 N8 1.332(7) . ?
C37 C38 1.388(7) . ?
C37 C39 1.491(7) . ?
C37 N8 1.355(6) . ?
C38 H38 0.9300 . ?
C39 C43 1.390(7) . ?
C39 N7 1.331(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.370(8) . ?
C40 N7 1.324(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.385(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.371(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.373(8) . ?
C44 N9 1.348(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.391(8) . ?
C46 H46 0.9300 . ?
C46 C47 1.358(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.373(9) . ?
C48 H48 0.9300 . ?
C48 N9 1.345(7) . ?
C49 C50 1.380(8) . ?
C49 Cl1 1.713(6) . ?
C49 N13 1.319(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.366(8) . ?
C51 H51 0.9300 . ?
C51 C52 1.385(8) . ?
C52 N14 1.305(6) . ?
C52 N15 1.434(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.372(7) . ?
C53 N15 1.338(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.381(8) . ?
C55 C56 1.368(8) . ?
C55 C58 1.491(7) . ?
C56 H56 0.9300 . ?
C56 C57 1.356(8) . ?
C57 H57 0.9300 . ?
C57 N15 1.347(7) . ?
C58 C59 1.383(7) . ?
C58 C62 1.397(7) . ?
C59 H59 0.9300 . ?
C59 C60 1.377(7) . ?
C60 C63 1.509(7) . ?
C60 N17 1.328(7) . ?
C61 C62 1.379(7) . ?
C61 C68 1.491(7) . ?
C61 N17 1.347(6) . ?
C62 H62 0.9300 . ?
C63 C64 1.386(7) . ?
C63 N18 1.328(7) . ?
C64 H64 0.9300 . ?
C64 C65 1.387(7) . ?
C65 H65 0.9300 . ?
C65 C66 1.373(9) . ?
C66 H66 0.9300 . ?
C66 C67 1.363(9) . ?
C67 H67 0.9300 . ?
C67 N18 1.328(7) . ?
C68 C69 1.376(7) . ?
C68 N16 1.335(7) . ?
C69 H69 0.9300 . ?
C69 C70 1.383(8) . ?
C70 H70 0.9300 . ?
C70 C71 1.355(8) . ?
C71 H71 0.9300 . ?
C71 C72 1.373(9) . ?
C72 H72 0.9300 . ?
C72 N16 1.313(8) . ?
F1 P2 1.562(4) . ?
F2 P2 1.593(4) . ?
F3 P2 1.588(4) . ?
F4 P2 1.588(4) . ?
F5 P2 1.563(4) . ?
F6 P2 1.553(4) . ?
F7 P1 1.500(5) . ?
F8 P1 1.550(4) . ?
F9 P1 1.488(6) . ?
F10 P1 1.492(5) . ?
F11 P1 1.531(6) . ?
F12 P1 1.558(4) . ?
F13 P3 1.564(4) . ?
F14 P3 1.573(4) . ?
F15 P3 1.581(4) . ?
F16 P3 1.556(4) . ?
F17 P3 1.571(5) . ?
F18 P3 1.569(4) . ?
N5 N6 1.335(6) . ?
N11 N12 1.351(6) . ?
N13 N14 1.342(6) . ?

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 C1 Cl2 122.0(5) . . ?
N6 C1 C2 123.9(5) . . ?
N6 C1 Cl2 114.1(4) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 C1 117.1(6) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 H3 121.4 . . ?
C2 C3 C4 117.2(5) . . ?
C4 C3 H3 121.4 . . ?
C3 C4 N4 121.9(5) . . ?
N5 C4 C3 122.6(5) . . ?
N5 C4 N4 115.4(4) . . ?
C6 C5 H5 119.3 . . ?
N4 C5 H5 119.3 . . ?
N4 C5 C6 121.3(5) . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C9 121.3(5) . . ?
C9 C6 H6 119.4 . . ?
C8 C7 H7 119.8 . . ?
N4 C7 H7 119.8 . . ?
N4 C7 C8 120.4(5) . . ?
C7 C8 H8 118.7 . . ?
C7 C8 C9 122.6(5) . . ?
C9 C8 H8 118.7 . . ?
C6 C9 C10 121.9(5) . . ?
C8 C9 C6 114.9(5) . . ?
C8 C9 C10 123.2(5) . . ?
C11 C10 C9 122.8(5) . . ?
C11 C10 C13 118.2(5) . . ?
C13 C10 C9 118.9(5) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C15 122.9(5) . . ?
N2 C12 C11 121.6(5) . . ?
N2 C12 C15 115.5(5) . . ?
C10 C13 H13 120.8 . . ?
C10 C13 C14 118.3(5) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 C20 120.0(5) . . ?
N2 C14 C13 123.2(5) . . ?
N2 C14 C20 116.8(5) . . ?
C19 C15 C12 121.2(5) . . ?
N3 C15 C12 117.0(5) . . ?
N3 C15 C19 121.6(5) . . ?
C17 C16 H16 118.7 . . ?
N3 C16 H16 118.7 . . ?
N3 C16 C17 122.6(7) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.1(6) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.0(6) . . ?
C19 C18 H18 120.5 . . ?
C15 C19 H19 120.2 . . ?
C18 C19 C15 119.6(6) . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C14 121.1(5) . . ?
N1 C20 C14 116.4(5) . . ?
N1 C20 C21 122.5(5) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.0(6) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.5(6) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 120.8 . . ?
C24 C23 C22 118.5(7) . . ?
C24 C23 H23 120.8 . . ?
C23 C24 H24 117.5 . . ?
N1 C24 C23 124.9(7) . . ?
N1 C24 H24 117.5 . . ?
C26 C25 Cl3 120.7(5) . . ?
N12 C25 C26 125.6(6) . . ?
N12 C25 Cl3 113.6(5) . . ?
C25 C26 H26 122.0 . . ?
C27 C26 C25 116.0(6) . . ?
C27 C26 H26 122.0 . . ?
C26 C27 H27 121.8 . . ?
C28 C27 C26 116.4(6) . . ?
C28 C27 H27 121.8 . . ?
C27 C28 N10 119.8(5) . . ?
N11 C28 C27 125.2(5) . . ?
N11 C28 N10 115.0(5) . . ?
C30 C29 H29 120.0 . . ?
N10 C29 H29 120.0 . . ?
N10 C29 C30 120.0(5) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.0(5) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C32 116.4(5) . . ?
C30 C31 C34 122.8(5) . . ?
C32 C31 C34 120.9(5) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(5) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.1 . . ?
N10 C33 C32 121.8(5) . . ?
N10 C33 H33 119.1 . . ?
C35 C34 C31 123.8(5) . . ?
C35 C34 C38 116.8(5) . . ?
C38 C34 C31 119.3(5) . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 120.9(5) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C44 122.5(5) . . ?
N8 C36 C35 121.8(5) . . ?
N8 C36 C44 115.8(5) . . ?
C38 C37 C39 122.0(5) . . ?
N8 C37 C38 121.9(5) . . ?
N8 C37 C39 116.0(5) . . ?
C34 C38 H38 120.0 . . ?
C37 C38 C34 119.9(5) . . ?
C37 C38 H38 120.0 . . ?
C43 C39 C37 120.3(5) . . ?
N7 C39 C37 116.5(5) . . ?
N7 C39 C43 123.2(5) . . ?
C41 C40 H40 117.4 . . ?
N7 C40 H40 117.4 . . ?
N7 C40 C41 125.1(6) . . ?
C40 C41 H41 121.3 . . ?
C40 C41 C42 117.5(6) . . ?
C42 C41 H41 121.3 . . ?
C41 C42 H42 120.5 . . ?
C43 C42 C41 119.1(6) . . ?
C43 C42 H42 120.5 . . ?
C39 C43 H43 120.7 . . ?
C42 C43 C39 118.6(5) . . ?
C42 C43 H43 120.7 . . ?
C45 C44 C36 121.4(5) . . ?
N9 C44 C36 116.6(5) . . ?
N9 C44 C45 122.0(5) . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 119.9(6) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.8 . . ?
C47 C46 C45 118.4(6) . . ?
C47 C46 H46 120.8 . . ?
C46 C47 H47 120.6 . . ?
C46 C47 C48 118.7(6) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 H48 117.9 . . ?
N9 C48 C47 124.2(6) . . ?
N9 C48 H48 117.9 . . ?
C50 C49 Cl1 122.7(5) . . ?
N13 C49 C50 123.6(5) . . ?
N13 C49 Cl1 113.8(5) . . ?
C49 C50 H50 121.4 . . ?
C51 C50 C49 117.3(5) . . ?
C51 C50 H50 121.4 . . ?
C50 C51 H51 121.6 . . ?
C50 C51 C52 116.9(5) . . ?
C52 C51 H51 121.6 . . ?
C51 C52 N15 121.7(5) . . ?
N14 C52 C51 123.6(5) . . ?
N14 C52 N15 114.7(5) . . ?
C54 C53 H53 119.3 . . ?
N15 C53 H53 119.3 . . ?
N15 C53 C54 121.4(5) . . ?
C53 C54 H54 119.4 . . ?
C53 C54 C55 121.1(5) . . ?
C55 C54 H54 119.4 . . ?
C54 C55 C58 121.4(5) . . ?
C56 C55 C54 115.6(5) . . ?
C56 C55 C58 123.0(5) . . ?
C55 C56 H56 118.7 . . ?
C57 C56 C55 122.6(6) . . ?
C57 C56 H56 118.7 . . ?
C56 C57 H57 119.6 . . ?
N15 C57 C56 120.8(6) . . ?
N15 C57 H57 119.6 . . ?
C59 C58 C55 122.7(5) . . ?
C59 C58 C62 117.9(5) . . ?
C62 C58 C55 119.4(5) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.1(5) . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C63 122.2(5) . . ?
N17 C60 C59 122.3(5) . . ?
N17 C60 C63 115.5(5) . . ?
C62 C61 C68 121.6(5) . . ?
N17 C61 C62 123.2(5) . . ?
N17 C61 C68 115.3(5) . . ?
C58 C62 H62 120.8 . . ?
C61 C62 C58 118.4(5) . . ?
C61 C62 H62 120.8 . . ?
C64 C63 C60 120.6(5) . . ?
N18 C63 C60 116.7(5) . . ?
N18 C63 C64 122.6(5) . . ?
C63 C64 H64 120.3 . . ?
C63 C64 C65 119.4(6) . . ?
C65 C64 H64 120.3 . . ?
C64 C65 H65 121.3 . . ?
C66 C65 C64 117.4(6) . . ?
C66 C65 H65 121.3 . . ?
C65 C66 H66 120.3 . . ?
C67 C66 C65 119.3(6) . . ?
C67 C66 H66 120.3 . . ?
C66 C67 H67 117.9 . . ?
N18 C67 C66 124.2(7) . . ?
N18 C67 H67 117.9 . . ?
C69 C68 C61 121.4(5) . . ?
N16 C68 C61 116.3(5) . . ?
N16 C68 C69 122.3(5) . . ?
C68 C69 H69 120.3 . . ?
C68 C69 C70 119.4(6) . . ?
C70 C69 H69 120.3 . . ?
C69 C70 H70 120.9 . . ?
C71 C70 C69 118.1(6) . . ?
C71 C70 H70 120.9 . . ?
C70 C71 H71 120.6 . . ?
C70 C71 C72 118.7(6) . . ?
C72 C71 H71 120.6 . . ?
C71 C72 H72 117.8 . . ?
N16 C72 C71 124.4(6) . . ?
N16 C72 H72 117.8 . . ?
C24 N1 C20 116.5(6) . . ?
C12 N2 C14 118.5(5) . . ?
C15 N3 C16 118.0(6) . . ?
C5 N4 C4 121.6(4) . . ?
C7 N4 C4 118.9(4) . . ?
C7 N4 C5 119.5(5) . . ?
C4 N5 N6 120.1(5) . . ?
C1 N6 N5 118.9(5) . . ?
C40 N7 C39 116.5(5) . . ?
C36 N8 C37 118.6(5) . . ?
C48 N9 C44 116.7(5) . . ?
C29 N10 C28 117.7(4) . . ?
C33 N10 C28 122.8(4) . . ?
C33 N10 C29 119.5(5) . . ?
C28 N11 N12 119.1(5) . . ?
C25 N12 N11 117.7(5) . . ?
C49 N13 N14 118.8(5) . . ?
C52 N14 N13 119.8(5) . . ?
C53 N15 C52 121.6(4) . . ?
C53 N15 C57 118.5(5) . . ?
C57 N15 C52 119.9(5) . . ?
C72 N16 C68 117.0(6) . . ?
C60 N17 C61 118.1(5) . . ?
C63 N18 C67 117.0(5) . . ?
F7 P1 F8 93.7(3) . . ?
F7 P1 F11 85.7(5) . . ?
F7 P1 F12 86.4(3) . . ?
F8 P1 F12 179.5(3) . . ?
F9 P1 F7 99.7(6) . . ?
F9 P1 F8 94.8(3) . . ?
F9 P1 F10 86.7(6) . . ?
F9 P1 F11 174.3(6) . . ?
F9 P1 F12 85.7(4) . . ?
F10 P1 F7 173.0(6) . . ?
F10 P1 F8 88.4(3) . . ?
F10 P1 F11 87.7(5) . . ?
F10 P1 F12 91.5(3) . . ?
F11 P1 F8 86.3(3) . . ?
F11 P1 F12 93.2(3) . . ?
F1 P2 F2 89.2(2) . . ?
F1 P2 F3 89.1(2) . . ?
F1 P2 F4 177.5(3) . . ?
F1 P2 F5 92.7(2) . . ?
F3 P2 F2 90.0(2) . . ?
F3 P2 F4 89.0(2) . . ?
F4 P2 F2 89.3(2) . . ?
F5 P2 F2 177.2(2) . . ?
F5 P2 F3 88.0(2) . . ?
F5 P2 F4 88.7(2) . . ?
F6 P2 F1 92.3(3) . . ?
F6 P2 F2 88.0(3) . . ?
F6 P2 F3 177.6(3) . . ?
F6 P2 F4 89.6(3) . . ?
F6 P2 F5 93.9(3) . . ?
F13 P3 F14 89.3(3) . . ?
F13 P3 F15 88.5(2) . . ?
F13 P3 F17 91.6(3) . . ?
F13 P3 F18 178.8(3) . . ?
F14 P3 F15 90.7(3) . . ?
F16 P3 F13 92.2(3) . . ?
F16 P3 F14 88.7(3) . . ?
F16 P3 F15 179.1(3) . . ?
F16 P3 F17 93.1(3) . . ?
F16 P3 F18 88.9(3) . . ?
F17 P3 F14 177.9(3) . . ?
F17 P3 F15 87.5(3) . . ?
F18 P3 F14 90.6(3) . . ?
F18 P3 F15 90.4(2) . . ?
F18 P3 F17 88.5(3) . . ?

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
C1 C2 C3 C4 2.3(9) . . . . ?
C2 C1 N6 N5 -2.2(9) . . . . ?
C2 C3 C4 N4 178.3(5) . . . . ?
C2 C3 C4 N5 -5.3(9) . . . . ?
C3 C4 N4 C5 -26.4(7) . . . . ?
C3 C4 N4 C7 152.9(5) . . . . ?
C3 C4 N5 N6 4.5(8) . . . . ?
C4 N5 N6 C1 -0.7(8) . . . . ?
C5 C6 C9 C8 -1.1(7) . . . . ?
C5 C6 C9 C10 179.5(5) . . . . ?
C6 C5 N4 C4 179.1(4) . . . . ?
C6 C5 N4 C7 -0.2(7) . . . . ?
C6 C9 C10 C11 24.9(7) . . . . ?
C6 C9 C10 C13 -155.9(5) . . . . ?
C7 C8 C9 C6 -0.5(8) . . . . ?
C7 C8 C9 C10 178.8(5) . . . . ?
C8 C7 N4 C4 179.3(5) . . . . ?
C8 C7 N4 C5 -1.4(8) . . . . ?
C8 C9 C10 C11 -154.3(5) . . . . ?
C8 C9 C10 C13 24.8(7) . . . . ?
C9 C10 C11 C12 -180.0(5) . . . . ?
C9 C10 C13 C14 -178.7(4) . . . . ?
C10 C11 C12 C15 178.9(5) . . . . ?
C10 C11 C12 N2 -2.1(8) . . . . ?
C10 C13 C14 C20 176.8(5) . . . . ?
C10 C13 C14 N2 -0.7(8) . . . . ?
C11 C10 C13 C14 0.5(7) . . . . ?
C11 C12 C15 C19 -173.6(5) . . . . ?
C11 C12 C15 N3 10.3(8) . . . . ?
C11 C12 N2 C14 1.9(7) . . . . ?
C12 C15 C19 C18 180.0(5) . . . . ?
C12 C15 N3 C16 179.6(6) . . . . ?
C13 C10 C11 C12 0.8(7) . . . . ?
C13 C14 C20 C21 -179.8(5) . . . . ?
C13 C14 C20 N1 0.7(8) . . . . ?
C13 C14 N2 C12 -0.5(8) . . . . ?
C14 C20 C21 C22 -178.7(5) . . . . ?
C14 C20 N1 C24 177.6(7) . . . . ?
C15 C12 N2 C14 -179.1(4) . . . . ?
C16 C17 C18 C19 -0.1(11) . . . . ?
C17 C16 N3 C15 -1.2(11) . . . . ?
C17 C18 C19 C15 2.3(10) . . . . ?
C19 C15 N3 C16 3.5(9) . . . . ?
C20 C14 N2 C12 -178.1(4) . . . . ?
C20 C21 C22 C23 -0.6(9) . . . . ?
C21 C20 N1 C24 -1.9(11) . . . . ?
C21 C22 C23 C24 1.6(11) . . . . ?
C22 C23 C24 N1 -2.9(14) . . . . ?
C23 C24 N1 C20 3.0(14) . . . . ?
C25 C26 C27 C28 1.9(8) . . . . ?
C26 C25 N12 N11 -0.3(9) . . . . ?
C26 C27 C28 N10 -178.4(5) . . . . ?
C26 C27 C28 N11 0.1(8) . . . . ?
C27 C28 N10 C29 147.5(5) . . . . ?
C27 C28 N10 C33 -33.7(7) . . . . ?
C27 C28 N11 N12 -2.4(8) . . . . ?
C28 N11 N12 C25 2.4(8) . . . . ?
C29 C30 C31 C32 -0.7(8) . . . . ?
C29 C30 C31 C34 -179.0(5) . . . . ?
C30 C29 N10 C28 178.9(5) . . . . ?
C30 C29 N10 C33 0.1(8) . . . . ?
C30 C31 C32 C33 1.1(8) . . . . ?
C30 C31 C34 C35 -168.9(5) . . . . ?
C30 C31 C34 C38 11.7(7) . . . . ?
C31 C32 C33 N10 -0.8(8) . . . . ?
C31 C34 C35 C36 -177.7(4) . . . . ?
C31 C34 C38 C37 179.3(4) . . . . ?
C32 C31 C34 C35 13.0(7) . . . . ?
C32 C31 C34 C38 -166.4(5) . . . . ?
C32 C33 N10 C28 -178.5(5) . . . . ?
C32 C33 N10 C29 0.2(8) . . . . ?
C34 C31 C32 C33 179.3(5) . . . . ?
C34 C35 C36 C44 176.0(4) . . . . ?
C34 C35 C36 N8 -2.4(7) . . . . ?
C35 C34 C38 C37 -0.2(7) . . . . ?
C35 C36 C44 C45 172.4(5) . . . . ?
C35 C36 C44 N9 -8.4(7) . . . . ?
C35 C36 N8 C37 1.4(7) . . . . ?
C36 C44 C45 C46 177.8(5) . . . . ?
C36 C44 N9 C48 -178.6(5) . . . . ?
C37 C39 C43 C42 178.0(5) . . . . ?
C37 C39 N7 C40 -178.9(5) . . . . ?
C38 C34 C35 C36 1.7(7) . . . . ?
C38 C37 C39 C43 177.0(5) . . . . ?
C38 C37 C39 N7 -2.1(7) . . . . ?
C38 C37 N8 C36 0.1(7) . . . . ?
C39 C37 C38 C34 177.5(4) . . . . ?
C39 C37 N8 C36 -178.2(4) . . . . ?
C40 C41 C42 C43 -1.5(9) . . . . ?
C41 C40 N7 C39 -0.8(10) . . . . ?
C41 C42 C43 C39 2.6(8) . . . . ?
C43 C39 N7 C40 1.9(8) . . . . ?
C44 C36 N8 C37 -177.1(4) . . . . ?
C44 C45 C46 C47 1.7(9) . . . . ?
C45 C44 N9 C48 0.6(8) . . . . ?
C45 C46 C47 C48 -1.3(9) . . . . ?
C46 C47 C48 N9 0.6(10) . . . . ?
C47 C48 N9 C44 -0.2(9) . . . . ?
C49 C50 C51 C52 1.4(9) . . . . ?
C49 N13 N14 C52 0.2(7) . . . . ?
C50 C49 N13 N14 -2.7(8) . . . . ?
C50 C51 C52 N14 -3.9(8) . . . . ?
C50 C51 C52 N15 177.4(5) . . . . ?
C51 C52 N14 N13 3.1(8) . . . . ?
C51 C52 N15 C53 -19.0(7) . . . . ?
C51 C52 N15 C57 160.1(5) . . . . ?
C53 C54 C55 C56 1.1(8) . . . . ?
C53 C54 C55 C58 -178.2(5) . . . . ?
C54 C53 N15 C52 178.8(5) . . . . ?
C54 C53 N15 C57 -0.4(8) . . . . ?
C54 C55 C56 C57 -0.5(9) . . . . ?
C54 C55 C58 C59 25.5(7) . . . . ?
C54 C55 C58 C62 -155.3(5) . . . . ?
C55 C56 C57 N15 -0.5(10) . . . . ?
C55 C58 C59 C60 179.8(5) . . . . ?
C55 C58 C62 C61 -179.5(5) . . . . ?
C56 C55 C58 C59 -153.6(5) . . . . ?
C56 C55 C58 C62 25.5(7) . . . . ?
C56 C57 N15 C52 -178.2(5) . . . . ?
C56 C57 N15 C53 1.0(9) . . . . ?
C58 C55 C56 C57 178.7(6) . . . . ?
C58 C59 C60 C63 179.5(4) . . . . ?
C58 C59 C60 N17 0.0(8) . . . . ?
C59 C58 C62 C61 -0.3(7) . . . . ?
C59 C60 C63 C64 -176.4(5) . . . . ?
C59 C60 C63 N18 3.8(7) . . . . ?
C59 C60 N17 C61 -1.0(7) . . . . ?
C60 C63 C64 C65 179.1(5) . . . . ?
C60 C63 N18 C67 179.5(5) . . . . ?
C61 C68 C69 C70 179.6(5) . . . . ?
C61 C68 N16 C72 179.8(7) . . . . ?
C62 C58 C59 C60 0.6(7) . . . . ?
C62 C61 C68 C69 -176.9(5) . . . . ?
C62 C61 C68 N16 5.3(8) . . . . ?
C62 C61 N17 C60 1.4(7) . . . . ?
C63 C60 N17 C61 179.5(4) . . . . ?
C63 C64 C65 C66 0.9(8) . . . . ?
C64 C63 N18 C67 -0.3(8) . . . . ?
C64 C65 C66 C67 0.5(10) . . . . ?
C65 C66 C67 N18 -2.0(12) . . . . ?
C66 C67 N18 C63 1.9(11) . . . . ?
C68 C61 C62 C58 179.7(5) . . . . ?
C68 C61 N17 C60 -179.0(4) . . . . ?
C68 C69 C70 C71 1.5(9) . . . . ?
C69 C68 N16 C72 2.1(10) . . . . ?
C69 C70 C71 C72 0.3(10) . . . . ?
C70 C71 C72 N16 -1.0(13) . . . . ?
C71 C72 N16 C68 -0.2(13) . . . . ?
Cl1 C49 C50 C51 -177.7(5) . . . . ?
Cl1 C49 N13 N14 176.9(4) . . . . ?
Cl2 C1 C2 C3 179.3(5) . . . . ?
Cl2 C1 N6 N5 179.6(4) . . . . ?
Cl3 C25 C26 C27 175.2(4) . . . . ?
Cl3 C25 N12 N11 -177.6(4) . . . . ?
N1 C20 C21 C22 0.7(9) . . . . ?
N2 C12 C15 C19 7.4(7) . . . . ?
N2 C12 C15 N3 -168.7(5) . . . . ?
N2 C14 C20 C21 -2.2(8) . . . . ?
N2 C14 C20 N1 178.3(5) . . . . ?
N3 C15 C19 C18 -4.2(9) . . . . ?
N3 C16 C17 C18 -0.5(12) . . . . ?
N4 C4 N5 N6 -178.9(4) . . . . ?
N4 C5 C6 C9 1.5(8) . . . . ?
N4 C7 C8 C9 1.7(8) . . . . ?
N5 C4 N4 C5 156.9(5) . . . . ?
N5 C4 N4 C7 -23.7(7) . . . . ?
N6 C1 C2 C3 1.3(10) . . . . ?
N7 C39 C43 C42 -2.9(8) . . . . ?
N7 C40 C41 C42 0.6(10) . . . . ?
N8 C36 C44 C45 -9.1(7) . . . . ?
N8 C36 C44 N9 170.1(5) . . . . ?
N8 C37 C38 C34 -0.7(7) . . . . ?
N8 C37 C39 C43 -4.6(7) . . . . ?
N8 C37 C39 N7 176.2(5) . . . . ?
N9 C44 C45 C46 -1.4(9) . . . . ?
N10 C28 N11 N12 176.2(4) . . . . ?
N10 C29 C30 C31 0.2(8) . . . . ?
N11 C28 N10 C29 -31.1(7) . . . . ?
N11 C28 N10 C33 147.6(5) . . . . ?
N12 C25 C26 C27 -1.9(9) . . . . ?
N13 C49 C50 C51 1.7(9) . . . . ?
N14 C52 N15 C53 162.1(5) . . . . ?
N14 C52 N15 C57 -18.7(7) . . . . ?
N15 C52 N14 N13 -178.1(4) . . . . ?
N15 C53 C54 C55 -0.7(8) . . . . ?
N16 C68 C69 C70 -2.7(9) . . . . ?
N17 C60 C63 C64 3.2(7) . . . . ?
N17 C60 C63 N18 -176.6(5) . . . . ?
N17 C61 C62 C58 -0.8(8) . . . . ?
N17 C61 C68 C69 3.5(8) . . . . ?
N17 C61 C68 N16 -174.3(5) . . . . ?
N18 C63 C64 C65 -1.0(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
