# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Compound7
_database_code_depnum_ccdc_archive 'CCDC 1921508'
loop_
_audit_author_name
_audit_author_address
'Qing He'
;Hunan University
China
;
_audit_update_record             
;
2019-06-06 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;
_audit_creation_date             2019-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H30 N2 O4 S, C H Cl3'
_chemical_formula_sum            'C53 H31 Cl3 N2 O4 S'
_chemical_formula_weight         898.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         C50H80N8O4F20Cl3
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   11.9568(7)
_cell_length_b                   12.3682(8)
_cell_length_c                   14.6936(10)
_cell_angle_alpha                109.732(6)
_cell_angle_beta                 92.669(5)
_cell_angle_gamma                92.147(5)
_cell_volume                     2039.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6512
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.1020
_cell_measurement_theta_min      3.1610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.945
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.1040
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18981
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.890
_diffrn_reflns_theta_min         3.202
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2940
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  30.00   1.00   10.00    --  -42.42  38.00  60.00   95
  2  ω    -69.00  28.00   1.00   10.00    --  -42.42  57.00 -90.00   97
  3  ω   -113.00 -16.00   1.00   10.00    --  -42.42 -57.00 120.00   97
  4  ω      1.00  82.00   1.00   10.00    --   42.42 -99.00  60.00   81
  5  ω     80.00 178.00   1.00   30.00    --  111.00  77.00 120.00   98
  6  ω     94.00 178.00   1.00   30.00    --  111.00 125.00   0.00   84
  7  ω     37.00 142.00   1.00   30.00    --  111.00 -77.00  30.00  105
  8  ω     40.00 135.00   1.00   30.00    --  111.00 -45.00 -30.00   95
  9  ω     83.00 178.00   1.00   30.00    --  111.00  61.00  60.00   95
 10  ω     30.00 109.00   1.00   30.00    --  111.00 -94.00 -60.00   79
 11  ω     39.00 121.00   1.00   30.00    --  111.00-125.00-120.00   82
 12  ω     87.00 178.00   1.00   30.00    --  111.00  45.00  90.00   91
 13  ω     87.00 178.00   1.00   30.00    --  111.00  45.00-180.00   91
 14  ω   -113.00 -16.00   1.00   10.00    --  -42.42 -57.00 -60.00   97
 15  ω   -113.00 -16.00   1.00   10.00    --  -42.42 -57.00-150.00   97
 16  ω    -65.00  30.00   1.00   10.00    --  -42.42  38.00-180.00   95
 17  ω   -116.00 -11.00   1.00   10.00    --  -42.42 -77.00  30.00  105
 18  ω     87.00 132.00   1.00   30.00    --  111.00  30.00 -30.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1106269000
_diffrn_orient_matrix_UB_12      0.0560264000
_diffrn_orient_matrix_UB_13      -0.0171333000
_diffrn_orient_matrix_UB_21      0.0276404000
_diffrn_orient_matrix_UB_22      -0.1153124000
_diffrn_orient_matrix_UB_23      -0.0754066000
_diffrn_orient_matrix_UB_31      -0.0607290000
_diffrn_orient_matrix_UB_32      0.0336305000
_diffrn_orient_matrix_UB_33      -0.0804766000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6012
_reflns_number_total             8001
_reflns_odcompleteness_completeness 99.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.623
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8001
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0885
_refine_ls_restrained_S_all      1.085
_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)+(0.0836P)²+9.6739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2358
_refine_ls_wR_factor_ref         0.2528
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C52(H52)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C15(H15),
 C16(H16), C20(H20), C21(H21), C26(H26), C27(H27), C28(H28), C29(H29), C35(H35),
  C36(H36), C37(H37), C38(H38), C41(H41), C42(H42), C43(H43), C44(H44),
 C45(H45), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.4850(4) 0.9431(4) 0.8393(3) 0.0222(10) Uani 1 1 d . . . . .
N1 N 0.3429(3) 0.8030(3) 0.8503(3) 0.0241(9) Uani 1 1 d . . . . .
H1 H 0.369666 0.745612 0.804430 0.029 Uiso 1 1 calc R . . . .
O1 O 0.4145(3) 1.1941(3) 0.9539(3) 0.0294(8) Uani 1 1 d . . . . .
S1 S 0.35212(10) 0.54363(10) 0.79551(9) 0.0258(3) Uani 1 1 d . . . . .
C2 C 0.5364(4) 0.8400(4) 0.7719(3) 0.0244(10) Uani 1 1 d . . . . .
N2 N 0.5163(4) 0.4400(4) 0.6401(3) 0.0256(9) Uani 1 1 d . . . . .
H2 H 0.480803 0.503717 0.662975 0.031 Uiso 1 1 calc R . . . .
O2 O 0.7062(3) 0.9980(3) 0.7675(3) 0.0424(11) Uani 1 1 d . . . . .
C3 C 0.5230(4) 0.8137(4) 0.6719(4) 0.0262(10) Uani 1 1 d . . . . .
H3 H 0.484294 0.863598 0.645995 0.031 Uiso 1 1 calc R . . . .
O3 O 0.8029(3) 0.7433(3) 0.5797(3) 0.0359(9) Uani 1 1 d . . . . .
C4 C 0.5660(4) 0.7150(4) 0.6103(3) 0.0263(11) Uani 1 1 d . . . . .
H4 H 0.555700 0.696996 0.542142 0.032 Uiso 1 1 calc R . . . .
C4AA C 0.3378(4) 0.1895(4) 0.6540(4) 0.0263(11) Uani 1 1 d . . . . .
O4 O 0.7638(4) 0.3409(3) 0.4088(3) 0.0419(10) Uani 1 1 d . . . . .
C5 C 0.6240(4) 0.6421(4) 0.6473(3) 0.0237(10) Uani 1 1 d . . . . .
C6 C 0.6362(4) 0.6679(4) 0.7475(3) 0.0254(10) Uani 1 1 d . . . . .
H6 H 0.675036 0.618173 0.773446 0.030 Uiso 1 1 calc R . . . .
C7 C 0.5919(4) 0.7659(4) 0.8092(3) 0.0254(10) Uani 1 1 d . . . . .
H7 H 0.599448 0.782444 0.877314 0.030 Uiso 1 1 calc R . . . .
C8 C 0.6669(4) 0.5327(4) 0.5819(3) 0.0244(10) Uani 1 1 d . . . . .
C9 C 0.6159(4) 0.4313(4) 0.5930(3) 0.0243(10) Uani 1 1 d . . . . .
C10 C 0.6448(4) 0.3170(4) 0.5715(3) 0.0265(11) Uani 1 1 d . . . . .
H10 H 0.709305 0.284839 0.539769 0.032 Uiso 1 1 calc R . . . .
C11 C 0.5634(4) 0.2587(4) 0.6042(4) 0.0275(11) Uani 1 1 d . . . . .
H11 H 0.563035 0.180138 0.599330 0.033 Uiso 1 1 calc R . . . .
C12 C 0.4814(4) 0.3364(4) 0.6459(3) 0.0254(10) Uani 1 1 d . . . . .
C13 C 0.3772(4) 0.3130(4) 0.6825(3) 0.0235(10) Uani 1 1 d . . . . .
C14 C 0.3127(4) 0.3959(4) 0.7412(4) 0.0257(10) Uani 1 1 d . . . . .
C15 C 0.2001(4) 0.3767(4) 0.7646(4) 0.0264(10) Uani 1 1 d . . . . .
H15 H 0.163572 0.302235 0.745738 0.032 Uiso 1 1 calc R . . . .
C16 C 0.1497(4) 0.4733(4) 0.8160(3) 0.0253(10) Uani 1 1 d . . . . .
H16 H 0.074870 0.471495 0.834717 0.030 Uiso 1 1 calc R . . . .
C17 C 0.2178(4) 0.5782(4) 0.8397(3) 0.0241(10) Uani 1 1 d . . . . .
C18 C 0.1850(4) 0.6886(4) 0.8858(4) 0.0255(10) Uani 1 1 d . . . . .
C19 C 0.2521(4) 0.7934(4) 0.8998(3) 0.0230(10) Uani 1 1 d . . . . .
C20 C 0.2381(4) 0.9029(4) 0.9666(4) 0.0289(11) Uani 1 1 d . . . . .
H20 H 0.181533 0.922438 1.011772 0.035 Uiso 1 1 calc R . . . .
C21 C 0.3204(4) 0.9774(4) 0.9554(4) 0.0276(11) Uani 1 1 d . . . . .
H21 H 0.329905 1.057324 0.991510 0.033 Uiso 1 1 calc R . . . .
C22 C 0.3880(4) 0.9159(4) 0.8819(3) 0.0224(10) Uani 1 1 d . . . . .
C23 C 0.5347(4) 1.0514(4) 0.8526(3) 0.0236(10) Uani 1 1 d . . . . .
C24 C 0.4961(4) 1.1663(4) 0.9045(3) 0.0247(10) Uani 1 1 d . . . . .
C25 C 0.5752(4) 1.2523(4) 0.8882(4) 0.0271(11) Uani 1 1 d . . . . .
C26 C 0.5706(5) 1.3706(5) 0.9178(4) 0.0378(13) Uani 1 1 d . . . . .
H26 H 0.510101 1.407886 0.952988 0.045 Uiso 1 1 calc R . . . .
C27 C 0.6568(6) 1.4334(5) 0.8949(5) 0.0420(15) Uani 1 1 d . . . . .
H27 H 0.655585 1.514848 0.914636 0.050 Uiso 1 1 calc R . . . .
C28 C 0.7455(5) 1.3773(5) 0.8428(4) 0.0368(13) Uani 1 1 d . . . . .
H28 H 0.804534 1.421419 0.828546 0.044 Uiso 1 1 calc R . . . .
C29 C 0.7484(5) 1.2583(5) 0.8118(4) 0.0346(12) Uani 1 1 d . . . . .
H29 H 0.808111 1.220524 0.775723 0.042 Uiso 1 1 calc R . . . .
C30 C 0.6622(4) 1.1959(4) 0.8346(4) 0.0271(11) Uani 1 1 d . . . . .
C31 C 0.6417(4) 1.0701(5) 0.8111(4) 0.0303(11) Uani 1 1 d . . . . .
C32 C 0.7483(4) 0.5370(4) 0.5196(3) 0.0245(10) Uani 1 1 d . . . . .
C33 C 0.8131(4) 0.6450(5) 0.5259(4) 0.0275(11) Uani 1 1 d . . . . .
C34 C 0.9012(4) 0.6108(5) 0.4549(3) 0.0285(11) Uani 1 1 d . . . . .
C35 C 0.9849(5) 0.6806(5) 0.4353(4) 0.0336(12) Uani 1 1 d . . . . .
H35 H 0.988751 0.761848 0.465875 0.040 Uiso 1 1 calc R . . . .
C36 C 1.0625(5) 0.6260(6) 0.3690(4) 0.0404(14) Uani 1 1 d . . . . .
H36 H 1.120014 0.670649 0.353408 0.049 Uiso 1 1 calc R . . . .
C37 C 1.0563(5) 0.5070(6) 0.3256(4) 0.0402(15) Uani 1 1 d . . . . .
H37 H 1.111625 0.471599 0.282625 0.048 Uiso 1 1 calc R . . . .
C38 C 0.9716(5) 0.4387(5) 0.3433(4) 0.0344(13) Uani 1 1 d . . . . .
H38 H 0.966582 0.357669 0.311810 0.041 Uiso 1 1 calc R . . . .
C39 C 0.8938(4) 0.4933(5) 0.4091(4) 0.0294(11) Uani 1 1 d . . . . .
C40 C 0.7964(5) 0.4416(5) 0.4428(4) 0.0307(12) Uani 1 1 d . . . . .
C41 C 0.3274(5) 0.1202(5) 0.5555(4) 0.0313(12) Uani 1 1 d . . . . .
H41 H 0.343360 0.151892 0.506657 0.038 Uiso 1 1 calc R . . . .
C42 C 0.2932(5) 0.0044(5) 0.5307(4) 0.0383(14) Uani 1 1 d . . . . .
H42 H 0.286367 -0.043187 0.464459 0.046 Uiso 1 1 calc R . . . .
C43 C 0.2693(5) -0.0420(5) 0.6012(5) 0.0394(14) Uani 1 1 d . . . . .
H43 H 0.246979 -0.121308 0.583458 0.047 Uiso 1 1 calc R . . . .
C44 C 0.2779(5) 0.0269(5) 0.6977(4) 0.0362(13) Uani 1 1 d . . . . .
H44 H 0.260711 -0.005028 0.746203 0.043 Uiso 1 1 calc R . . . .
C45 C 0.3114(5) 0.1417(5) 0.7239(4) 0.0308(11) Uani 1 1 d . . . . .
H45 H 0.316405 0.188599 0.790294 0.037 Uiso 1 1 calc R . . . .
C46 C 0.0689(4) 0.7041(4) 0.9199(3) 0.0254(10) Uani 1 1 d . . . . .
C47 C 0.0256(4) 0.6476(4) 0.9788(4) 0.0278(11) Uani 1 1 d . . . . .
H47 H 0.071446 0.599746 1.001433 0.033 Uiso 1 1 calc R . . . .
C48 C -0.0852(5) 0.6610(5) 1.0049(4) 0.0337(12) Uani 1 1 d . . . . .
H48 H -0.114484 0.621136 1.044457 0.040 Uiso 1 1 calc R . . . .
C49 C -0.1525(5) 0.7315(5) 0.9739(4) 0.0337(12) Uani 1 1 d . . . . .
H49 H -0.227903 0.739613 0.991610 0.040 Uiso 1 1 calc R . . . .
C50 C -0.1099(4) 0.7907(5) 0.9168(4) 0.0324(12) Uani 1 1 d . . . . .
H50 H -0.155687 0.839632 0.895398 0.039 Uiso 1 1 calc R . . . .
C51 C 0.0012(4) 0.7773(4) 0.8911(4) 0.0282(11) Uani 1 1 d . . . . .
H51 H 0.031047 0.818947 0.853115 0.034 Uiso 1 1 calc R . . . .
Cl1 Cl 0.99112(15) 1.06096(14) 0.83098(11) 0.0505(4) Uani 1 1 d . . . . .
Cl2 Cl 0.96536(17) 1.0515(2) 0.63126(14) 0.0654(6) Uani 1 1 d . . . . .
Cl3 Cl 1.04384(14) 0.85652(14) 0.67771(12) 0.0485(4) Uani 1 1 d . . . . .
C52 C 0.9542(5) 0.9722(6) 0.7101(4) 0.0411(14) Uani 1 1 d . . . . .
H52 H 0.875014 0.940924 0.705634 0.049 Uiso 1 1 calc R . . . .


_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 1.499(6) . ?
C1 C22 1.426(7) . ?
C1 C23 1.392(7) . ?
N1 H1 0.8800 . ?
N1 C19 1.358(6) . ?
N1 C22 1.392(6) . ?
O1 C24 1.233(6) . ?
S1 C14 1.765(5) . ?
S1 C17 1.773(5) . ?
C2 C3 1.394(7) . ?
C2 C7 1.389(7) . ?
N2 H2 0.8800 . ?
N2 C9 1.394(6) . ?
N2 C12 1.364(7) . ?
O2 C31 1.229(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(7) . ?
O3 C33 1.220(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(7) . ?
C4AA C13 1.491(7) . ?
C4AA C41 1.408(7) . ?
C4AA C45 1.390(8) . ?
O4 C40 1.216(7) . ?
C5 C6 1.396(7) . ?
C5 C8 1.496(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.436(7) . ?
C8 C32 1.379(7) . ?
C9 C10 1.400(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.411(6) . ?
C12 C13 1.437(7) . ?
C13 C14 1.383(6) . ?
C14 C15 1.436(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.359(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.434(7) . ?
C17 C18 1.385(7) . ?
C18 C19 1.447(7) . ?
C18 C46 1.495(7) . ?
C19 C20 1.400(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.405(6) . ?
C23 C24 1.471(6) . ?
C23 C31 1.486(7) . ?
C24 C25 1.484(7) . ?
C25 C26 1.382(7) . ?
C25 C30 1.396(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.401(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(8) . ?
C30 C31 1.484(7) . ?
C32 C33 1.493(7) . ?
C32 C40 1.486(6) . ?
C33 C34 1.488(7) . ?
C34 C35 1.400(8) . ?
C34 C39 1.377(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.398(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(6) . ?
C39 C40 1.490(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.393(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.378(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.389(7) . ?
C46 C51 1.391(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.396(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.380(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.399(7) . ?
C51 H51 0.9500 . ?
Cl1 C52 1.769(6) . ?
Cl2 C52 1.759(7) . ?
Cl3 C52 1.768(7) . ?
C52 H52 1.0000 . ?

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
C22 C1 C2 113.9(4) . . ?
C23 C1 C2 118.2(4) . . ?
C23 C1 C22 127.9(4) . . ?
C19 N1 H1 124.6 . . ?
C19 N1 C22 110.9(4) . . ?
C22 N1 H1 124.6 . . ?
C14 S1 C17 93.2(2) . . ?
C3 C2 C1 120.6(5) . . ?
C7 C2 C1 119.7(4) . . ?
C7 C2 C3 119.6(4) . . ?
C9 N2 H2 124.6 . . ?
C12 N2 H2 124.6 . . ?
C12 N2 C9 110.9(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.5(5) . . ?
C5 C4 H4 119.7 . . ?
C41 C4AA C13 120.0(5) . . ?
C45 C4AA C13 120.6(4) . . ?
C45 C4AA C41 119.3(5) . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 C8 121.3(4) . . ?
C6 C5 C8 119.3(5) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(5) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.2(5) . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C5 113.5(4) . . ?
C32 C8 C5 119.7(5) . . ?
C32 C8 C9 126.8(4) . . ?
N2 C9 C8 118.9(4) . . ?
N2 C9 C10 105.8(4) . . ?
C10 C9 C8 135.2(5) . . ?
C9 C10 H10 125.7 . . ?
C11 C10 C9 108.6(4) . . ?
C11 C10 H10 125.7 . . ?
C10 C11 H11 126.0 . . ?
C10 C11 C12 108.1(5) . . ?
C12 C11 H11 126.0 . . ?
N2 C12 C11 106.5(4) . . ?
N2 C12 C13 125.2(4) . . ?
C11 C12 C13 128.2(5) . . ?
C12 C13 C4AA 116.3(4) . . ?
C14 C13 C4AA 118.9(5) . . ?
C14 C13 C12 124.8(5) . . ?
C13 C14 S1 126.0(4) . . ?
C13 C14 C15 125.5(5) . . ?
C15 C14 S1 108.5(3) . . ?
C14 C15 H15 122.5 . . ?
C16 C15 C14 114.9(5) . . ?
C16 C15 H15 122.5 . . ?
C15 C16 H16 122.5 . . ?
C15 C16 C17 115.0(5) . . ?
C17 C16 H16 122.5 . . ?
C16 C17 S1 108.2(3) . . ?
C18 C17 S1 125.0(4) . . ?
C18 C17 C16 126.8(5) . . ?
C17 C18 C19 125.4(5) . . ?
C17 C18 C46 118.8(5) . . ?
C19 C18 C46 115.7(4) . . ?
N1 C19 C18 125.7(4) . . ?
N1 C19 C20 106.8(4) . . ?
C20 C19 C18 127.5(4) . . ?
C19 C20 H20 125.9 . . ?
C21 C20 C19 108.2(4) . . ?
C21 C20 H20 125.9 . . ?
C20 C21 H21 125.6 . . ?
C20 C21 C22 108.7(4) . . ?
C22 C21 H21 125.6 . . ?
N1 C22 C1 119.3(4) . . ?
N1 C22 C21 105.4(4) . . ?
C21 C22 C1 135.4(5) . . ?
C1 C23 C24 130.0(4) . . ?
C1 C23 C31 123.6(4) . . ?
C24 C23 C31 106.3(4) . . ?
O1 C24 C23 129.9(5) . . ?
O1 C24 C25 122.4(4) . . ?
C23 C24 C25 107.7(4) . . ?
C26 C25 C24 129.0(5) . . ?
C26 C25 C30 121.6(5) . . ?
C30 C25 C24 109.3(4) . . ?
C25 C26 H26 120.9 . . ?
C25 C26 C27 118.3(5) . . ?
C27 C26 H26 120.9 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.3(5) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(5) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.8 . . ?
C30 C29 C28 118.5(5) . . ?
C30 C29 H29 120.8 . . ?
C25 C30 C31 108.9(5) . . ?
C29 C30 C25 120.3(5) . . ?
C29 C30 C31 130.9(5) . . ?
O2 C31 C23 128.4(5) . . ?
O2 C31 C30 124.0(5) . . ?
C30 C31 C23 107.6(4) . . ?
C8 C32 C33 123.3(4) . . ?
C8 C32 C40 129.5(5) . . ?
C40 C32 C33 106.9(4) . . ?
O3 C33 C32 129.2(5) . . ?
O3 C33 C34 124.3(5) . . ?
C34 C33 C32 106.5(4) . . ?
C35 C34 C33 128.4(5) . . ?
C39 C34 C33 110.0(5) . . ?
C39 C34 C35 121.6(5) . . ?
C34 C35 H35 121.4 . . ?
C36 C35 C34 117.2(5) . . ?
C36 C35 H35 121.4 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.7(6) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 119.1 . . ?
C38 C37 C36 121.7(5) . . ?
C38 C37 H37 119.1 . . ?
C37 C38 H38 121.2 . . ?
C37 C38 C39 117.6(6) . . ?
C39 C38 H38 121.2 . . ?
C34 C39 C38 121.2(5) . . ?
C34 C39 C40 109.8(4) . . ?
C38 C39 C40 129.0(5) . . ?
O4 C40 C32 129.0(5) . . ?
O4 C40 C39 124.3(4) . . ?
C32 C40 C39 106.6(5) . . ?
C4AA C41 H41 120.5 . . ?
C42 C41 C4AA 119.0(5) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.8(5) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(6) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(6) . . ?
C45 C44 H44 119.9 . . ?
C4AA C45 H45 119.7 . . ?
C44 C45 C4AA 120.6(5) . . ?
C44 C45 H45 119.7 . . ?
C47 C46 C18 122.5(5) . . ?
C47 C46 C51 118.6(5) . . ?
C51 C46 C18 118.9(5) . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.2(5) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.6(5) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.0(5) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.4 . . ?
C49 C50 C51 119.2(5) . . ?
C51 C50 H50 120.4 . . ?
C46 C51 C50 121.3(5) . . ?
C46 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
Cl1 C52 H52 109.0 . . ?
Cl2 C52 Cl1 110.5(4) . . ?
Cl2 C52 Cl3 110.4(3) . . ?
Cl2 C52 H52 109.0 . . ?
Cl3 C52 Cl1 108.8(4) . . ?
Cl3 C52 H52 109.0 . . ?

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
C1 C2 C3 C4 -176.7(5) . . . . ?
C1 C2 C7 C6 177.6(5) . . . . ?
C1 C23 C24 O1 5.3(9) . . . . ?
C1 C23 C24 C25 -174.5(5) . . . . ?
C1 C23 C31 O2 -6.6(9) . . . . ?
C1 C23 C31 C30 175.6(5) . . . . ?
N1 C19 C20 C21 0.7(6) . . . . ?
O1 C24 C25 C26 -3.7(9) . . . . ?
O1 C24 C25 C30 176.6(5) . . . . ?
S1 C14 C15 C16 3.7(6) . . . . ?
S1 C17 C18 C19 4.2(8) . . . . ?
S1 C17 C18 C46 -179.5(4) . . . . ?
C2 C1 C22 N1 -7.4(7) . . . . ?
C2 C1 C22 C21 170.9(6) . . . . ?
C2 C1 C23 C24 172.3(5) . . . . ?
C2 C1 C23 C31 -5.9(8) . . . . ?
C2 C3 C4 C5 -0.8(8) . . . . ?
N2 C9 C10 C11 0.6(6) . . . . ?
N2 C12 C13 C4AA 160.8(5) . . . . ?
N2 C12 C13 C14 -19.3(8) . . . . ?
C3 C2 C7 C6 1.7(8) . . . . ?
C3 C4 C5 C6 1.6(8) . . . . ?
C3 C4 C5 C8 177.4(5) . . . . ?
O3 C33 C34 C35 -0.9(9) . . . . ?
O3 C33 C34 C39 176.8(5) . . . . ?
C4 C5 C6 C7 -0.7(8) . . . . ?
C4 C5 C8 C9 -116.0(5) . . . . ?
C4 C5 C8 C32 64.4(7) . . . . ?
C4AA C13 C14 S1 171.4(4) . . . . ?
C4AA C13 C14 C15 -11.5(8) . . . . ?
C4AA C41 C42 C43 0.4(8) . . . . ?
C5 C6 C7 C2 -0.9(8) . . . . ?
C5 C8 C9 N2 16.7(7) . . . . ?
C5 C8 C9 C10 -159.1(6) . . . . ?
C5 C8 C32 C33 12.2(8) . . . . ?
C5 C8 C32 C40 -174.1(5) . . . . ?
C6 C5 C8 C9 59.9(6) . . . . ?
C6 C5 C8 C32 -119.7(6) . . . . ?
C7 C2 C3 C4 -0.8(8) . . . . ?
C8 C5 C6 C7 -176.6(5) . . . . ?
C8 C9 C10 C11 176.8(6) . . . . ?
C8 C32 C33 O3 -4.2(9) . . . . ?
C8 C32 C33 C34 173.0(5) . . . . ?
C8 C32 C40 O4 11.6(10) . . . . ?
C8 C32 C40 C39 -170.9(5) . . . . ?
C9 N2 C12 C11 2.1(6) . . . . ?
C9 N2 C12 C13 -174.4(5) . . . . ?
C9 C8 C32 C33 -167.4(5) . . . . ?
C9 C8 C32 C40 6.4(9) . . . . ?
C9 C10 C11 C12 0.7(6) . . . . ?
C10 C11 C12 N2 -1.7(6) . . . . ?
C10 C11 C12 C13 174.7(5) . . . . ?
C11 C12 C13 C4AA -14.9(8) . . . . ?
C11 C12 C13 C14 165.0(5) . . . . ?
C12 N2 C9 C8 -178.7(4) . . . . ?
C12 N2 C9 C10 -1.7(6) . . . . ?
C12 C13 C14 S1 -8.6(8) . . . . ?
C12 C13 C14 C15 168.5(5) . . . . ?
C13 C4AA C41 C42 178.4(5) . . . . ?
C13 C4AA C45 C44 -178.2(5) . . . . ?
C13 C14 C15 C16 -173.9(5) . . . . ?
C14 S1 C17 C16 3.5(4) . . . . ?
C14 S1 C17 C18 -174.3(5) . . . . ?
C14 C15 C16 C17 -1.1(7) . . . . ?
C15 C16 C17 S1 -2.1(6) . . . . ?
C15 C16 C17 C18 175.7(5) . . . . ?
C16 C17 C18 C19 -173.2(5) . . . . ?
C16 C17 C18 C46 3.1(8) . . . . ?
C17 S1 C14 C13 173.5(5) . . . . ?
C17 S1 C14 C15 -4.0(4) . . . . ?
C17 C18 C19 N1 17.9(8) . . . . ?
C17 C18 C19 C20 -161.1(5) . . . . ?
C17 C18 C46 C47 53.1(7) . . . . ?
C17 C18 C46 C51 -126.4(5) . . . . ?
C18 C19 C20 C21 179.8(5) . . . . ?
C18 C46 C47 C48 -177.0(5) . . . . ?
C18 C46 C51 C50 176.8(5) . . . . ?
C19 N1 C22 C1 179.2(4) . . . . ?
C19 N1 C22 C21 0.5(6) . . . . ?
C19 C18 C46 C47 -130.3(5) . . . . ?
C19 C18 C46 C51 50.2(6) . . . . ?
C19 C20 C21 C22 -0.4(6) . . . . ?
C20 C21 C22 C1 -178.5(6) . . . . ?
C20 C21 C22 N1 0.0(6) . . . . ?
C22 C1 C2 C3 105.0(6) . . . . ?
C22 C1 C2 C7 -70.9(6) . . . . ?
C22 C1 C23 C24 -7.2(9) . . . . ?
C22 C1 C23 C31 174.6(5) . . . . ?
C22 N1 C19 C18 -179.9(5) . . . . ?
C22 N1 C19 C20 -0.7(6) . . . . ?
C23 C1 C2 C3 -74.6(6) . . . . ?
C23 C1 C2 C7 109.5(6) . . . . ?
C23 C1 C22 N1 172.1(5) . . . . ?
C23 C1 C22 C21 -9.6(10) . . . . ?
C23 C24 C25 C26 176.2(6) . . . . ?
C23 C24 C25 C30 -3.5(6) . . . . ?
C24 C23 C31 O2 174.9(6) . . . . ?
C24 C23 C31 C30 -2.9(6) . . . . ?
C24 C25 C26 C27 178.8(6) . . . . ?
C24 C25 C30 C29 -178.6(5) . . . . ?
C24 C25 C30 C31 1.7(6) . . . . ?
C25 C26 C27 C28 0.1(10) . . . . ?
C25 C30 C31 O2 -177.1(6) . . . . ?
C25 C30 C31 C23 0.8(6) . . . . ?
C26 C25 C30 C29 1.7(9) . . . . ?
C26 C25 C30 C31 -178.1(5) . . . . ?
C26 C27 C28 C29 1.0(10) . . . . ?
C27 C28 C29 C30 -0.9(9) . . . . ?
C28 C29 C30 C25 -0.5(9) . . . . ?
C28 C29 C30 C31 179.3(6) . . . . ?
C29 C30 C31 O2 3.1(10) . . . . ?
C29 C30 C31 C23 -178.9(6) . . . . ?
C30 C25 C26 C27 -1.5(9) . . . . ?
C31 C23 C24 O1 -176.3(5) . . . . ?
C31 C23 C24 C25 3.9(6) . . . . ?
C32 C8 C9 N2 -163.7(5) . . . . ?
C32 C8 C9 C10 20.5(10) . . . . ?
C32 C33 C34 C35 -178.3(5) . . . . ?
C32 C33 C34 C39 -0.6(6) . . . . ?
C33 C32 C40 O4 -173.8(6) . . . . ?
C33 C32 C40 C39 3.6(6) . . . . ?
C33 C34 C35 C36 176.0(5) . . . . ?
C33 C34 C39 C38 -176.1(5) . . . . ?
C33 C34 C39 C40 2.9(6) . . . . ?
C34 C35 C36 C37 -0.6(9) . . . . ?
C34 C39 C40 O4 173.5(5) . . . . ?
C34 C39 C40 C32 -4.1(6) . . . . ?
C35 C34 C39 C38 1.9(8) . . . . ?
C35 C34 C39 C40 -179.2(5) . . . . ?
C35 C36 C37 C38 2.4(9) . . . . ?
C36 C37 C38 C39 -2.0(8) . . . . ?
C37 C38 C39 C34 -0.1(8) . . . . ?
C37 C38 C39 C40 -178.9(5) . . . . ?
C38 C39 C40 O4 -7.6(10) . . . . ?
C38 C39 C40 C32 174.8(5) . . . . ?
C39 C34 C35 C36 -1.5(8) . . . . ?
C40 C32 C33 O3 -179.2(6) . . . . ?
C40 C32 C33 C34 -2.0(6) . . . . ?
C41 C4AA C13 C12 -53.7(7) . . . . ?
C41 C4AA C13 C14 126.4(5) . . . . ?
C41 C4AA C45 C44 1.6(8) . . . . ?
C41 C42 C43 C44 0.7(9) . . . . ?
C42 C43 C44 C45 -0.6(9) . . . . ?
C43 C44 C45 C4AA -0.6(8) . . . . ?
C45 C4AA C13 C12 126.2(5) . . . . ?
C45 C4AA C13 C14 -53.7(7) . . . . ?
C45 C4AA C41 C42 -1.5(8) . . . . ?
C46 C18 C19 N1 -158.5(5) . . . . ?
C46 C18 C19 C20 22.6(8) . . . . ?
C46 C47 C48 C49 -0.9(8) . . . . ?
C47 C46 C51 C50 -2.7(8) . . . . ?
C47 C48 C49 C50 -0.5(8) . . . . ?
C48 C49 C50 C51 0.3(8) . . . . ?
C49 C50 C51 C46 1.4(8) . . . . ?
C51 C46 C47 C48 2.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.785
_oxdiff_exptl_absorpt_empirical_full_min 0.181
####################################################################### 
# 
# 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_Compound8
_database_code_depnum_ccdc_archive 'CCDC 1921510'
loop_
_audit_author_name
_audit_author_address
'Qing He'
;Hunan University
China
;
_audit_update_record             
;
2019-06-06 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT602_Compound8           
; 
PROBLEM: ALERT: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: This large voids were caused by the highly disordered solvent molecules.
;
_vrf_PLAT049_Compound8           
; 
PROBLEM: ALERT: Calculated Density Less Than 1.0 gcm-3 .........     0.8612 Check 
RESPONSE: This may be caused by the highly disordered solvent molecules.
;
_vrf_PLAT084_Compound8           
; 
PROBLEM: ALERT: High wR2 Value (i.e. > 0.25) ...................       0.39 Report
RESPONSE: This may be caused by the highly disordered solvent molecules.
;
_vrf_PLAT094_Compound8           
; 
PROBLEM: ALERT: Ratio of Maximum / Minimum Residual Density ....       4.91 Report
RESPONSE: This may be caused by the highly disordered solvent molecules.
;
_vrf_PLAT097_Compound8           
; 
PROBLEM: ALERT: Large Reported Max.  (Positive) Residual Density       1.47 eA-3  
RESPONSE: This may be caused by the highly disordered solvent molecules.
;
_vrf_PLAT306_Compound8           
; 
PROBLEM: ALERT: Isolated Oxygen Atom (H-atoms Missing ?) .......         O6 Check 
RESPONSE: This may be caused by the highly disordered solvent molecules.
;
_vrf_PLAT430_Compound8           
; 
PROBLEM: ALERT: Short Inter D...A Contact  O4       ..O6       .       2.77 Ang.  
                                         -1/4+y,5/4-x,5/4-z  =     15_566 Check  
RESPONSE: This may be caused by the highly disordered solvent molecules.
;
# end Validation Reply Form

_audit_creation_date             2019-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.89(C82 H38 F10 N4 O10), 1.78(O)'
_chemical_formula_sum            'C72.89 H33.78 Cl0 F8.89 N3.56 O10.67'
_chemical_formula_weight         1298.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         C100H120N8O8F10Cl8
_chemical_oxdiff_usercomment     'red block'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
Cl Cl 0.3639 0.7018 '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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   20.1536(4)
_cell_length_b                   20.1536(4)
_cell_length_c                   55.493(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     22539.3(12)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    10257
_cell_measurement_temperature    99.97(16)
_cell_measurement_theta_max      71.3530
_cell_measurement_theta_min      3.1760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.861
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5952
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.33
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            47049
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.128
_diffrn_reflns_theta_min         3.487
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2940
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  30.00   1.00   15.00    --  -42.42  38.00 -60.00   89
  2  ω   -113.00 -25.00   1.00   15.00    --  -42.42 -57.00 150.00   88
  3  ω     64.00 111.00   1.00   15.00    --   42.42 170.00  78.00   47
  4  ω     45.00  93.00   1.00   60.00    --  111.00 -94.00 -30.00   48
  5  ω     42.00 125.00   1.00   60.00    --  111.00 -77.00  60.00   83
  6  ω     59.00 140.00   1.00   60.00    --  111.00 -77.00-180.00   81
  7  ω     49.00 132.00   1.00   60.00    --  111.00 -45.00 150.00   83
  8  ω     43.00 133.00   1.00   60.00    --  111.00 -45.00  60.00   90
  9  ω     87.00 174.00   1.00   60.00    --  111.00  30.00-120.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0695712000
_diffrn_orient_matrix_UB_12      -0.0193591000
_diffrn_orient_matrix_UB_13      0.0091079000
_diffrn_orient_matrix_UB_21      -0.0199357000
_diffrn_orient_matrix_UB_22      0.0203207000
_diffrn_orient_matrix_UB_23      0.0257706000
_diffrn_orient_matrix_UB_31      -0.0246531000
_diffrn_orient_matrix_UB_32      -0.0710795000
_diffrn_orient_matrix_UB_33      0.0049050000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5696
_reflns_number_total             11321
_reflns_odcompleteness_completeness 98.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.468
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         11321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1782
_refine_ls_R_factor_gt           0.1311
_refine_ls_restrained_S_all      1.180
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3318
_refine_ls_wR_factor_ref         0.3889
_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 O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13),
 C18(H18), C19(H19), C28(H28), C29(H29), C30(H30), C32(H32), C36(H36), C37(H37),
  C38(H38), C39(H39)
2.b Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_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
C1 C 0.3008(2) 0.6938(3) 0.65762(6) 0.0818(11) Uani 1 1 d . . . . .
F1 F 0.33044(15) 0.56337(16) 0.64263(5) 0.0990(8) Uani 1 1 d . . . . .
N1 N 0.35505(18) 0.64819(19) 0.69407(5) 0.0797(9) Uani 1 1 d . . . . .
H1 H 0.392601 0.669188 0.691358 0.096 Uiso 1 1 calc R . . . .
O1 O 0.45809(19) 0.6243(3) 0.78203(5) 0.1181(14) Uani 1 1 d . . . . .
C2 C 0.2644(2) 0.7551(2) 0.66705(6) 0.0796(11) Uani 1 1 d . . . . .
F2 F 0.26708(19) 0.49700(18) 0.60801(6) 0.1193(10) Uani 1 1 d . . . . .
N2 N 0.29836(17) 0.80991(19) 0.67319(5) 0.0773(9) Uani 1 1 d . . . . .
H2 H 0.340506 0.817008 0.669941 0.093 Uiso 1 1 calc R . . . .
O2 O 0.48261(14) 0.67323(16) 0.69856(4) 0.0815(8) Uani 1 1 d . . . . .
C3 C 0.1988(2) 0.7621(3) 0.67472(7) 0.0857(12) Uani 1 1 d . . . . .
H3 H 0.164148 0.730649 0.672699 0.103 Uiso 1 1 calc R . . . .
F3 F 0.16874(17) 0.5570(2) 0.58225(5) 0.1255(12) Uani 1 1 d . . . . .
O3 O 0.36786(14) 0.71068(17) 0.65202(4) 0.0792(8) Uani 1 1 d . . . . .
H3A H 0.368923 0.732298 0.639088 0.119 Uiso 1 1 calc GR . . . .
C4 C 0.1939(2) 0.8231(3) 0.68579(7) 0.0878(12) Uani 1 1 d . . . . .
H4 H 0.154613 0.841501 0.692522 0.105 Uiso 1 1 calc R . . . .
F4 F 0.13965(15) 0.6865(2) 0.59047(5) 0.1188(11) Uani 1 1 d . . . . .
O4 O 0.40606(14) 0.88562(16) 0.66760(4) 0.0790(7) Uani 1 1 d . . . . .
C5 C 0.2571(2) 0.8539(2) 0.68545(6) 0.0784(11) Uani 1 1 d . . . . .
F5 F 0.20494(14) 0.75409(16) 0.62360(4) 0.0958(8) Uani 1 1 d . . . . .
O5 O 0.3255(2) 1.0157(2) 0.73267(7) 0.1164(12) Uani 1 1 d . . . . .
C6 C 0.2773(2) 0.9124(2) 0.69742(6) 0.0797(11) Uani 1 1 d . . . . .
O6 O 0.38106(18) 0.76859(16) 0.61043(5) 0.0919(9) Uani 1 1 d . . . . .
C7 C 0.3395(2) 0.9408(2) 0.69825(6) 0.0825(11) Uani 1 1 d . . . . .
C8 C 0.3586(3) 0.9934(3) 0.71571(7) 0.0931(13) Uani 1 1 d . . . . .
C9 C 0.4274(3) 1.0127(3) 0.71033(7) 0.0932(13) Uani 1 1 d . . . . .
C10 C 0.4668(3) 1.0606(3) 0.72082(9) 0.1060(15) Uani 1 1 d . . . . .
H10 H 0.450509 1.086787 0.733779 0.127 Uiso 1 1 calc R . . . .
C11 C 0.5310(3) 1.0700(3) 0.71204(11) 0.1131(17) Uani 1 1 d . . . . .
H11 H 0.558302 1.103662 0.718750 0.136 Uiso 1 1 calc R . . . .
C12 C 0.5552(3) 1.0304(3) 0.69356(11) 0.1066(16) Uani 1 1 d . . . . .
H12 H 0.599433 1.036318 0.688084 0.128 Uiso 1 1 calc R . . . .
C13 C 0.5157(2) 0.9823(3) 0.68303(8) 0.0901(12) Uani 1 1 d . . . . .
H13 H 0.532128 0.955345 0.670324 0.108 Uiso 1 1 calc R . . . .
C14 C 0.4512(2) 0.9746(2) 0.69155(7) 0.0832(11) Uani 1 1 d . . . . .
C15 C 0.3989(2) 0.9277(2) 0.68385(6) 0.0781(10) Uani 1 1 d . . . . .
C16 C 0.3839(2) 0.6043(3) 0.73470(7) 0.0836(12) Uani 1 1 d . . . . .
C17 C 0.3416(2) 0.6093(2) 0.71438(6) 0.0785(10) Uani 1 1 d . . . . .
C18 C 0.2776(2) 0.5837(3) 0.71093(7) 0.0856(12) Uani 1 1 d . . . . .
H18 H 0.254814 0.554493 0.721506 0.103 Uiso 1 1 calc R . . . .
C19 C 0.2531(2) 0.6089(3) 0.68918(7) 0.0891(12) Uani 1 1 d . . . . .
H19 H 0.210705 0.600356 0.682359 0.107 Uiso 1 1 calc R . . . .
C20 C 0.3026(2) 0.6487(2) 0.67943(6) 0.0799(11) Uani 1 1 d . . . . .
C21 C 0.2664(2) 0.6600(3) 0.63639(7) 0.0823(11) Uani 1 1 d . . . . .
C22 C 0.2819(2) 0.5946(3) 0.63084(7) 0.0844(12) Uani 1 1 d . . . . .
C23 C 0.2495(3) 0.5593(3) 0.61289(8) 0.1025(16) Uani 1 1 d . . . . .
C24 C 0.2000(3) 0.5902(3) 0.59948(8) 0.1013(16) Uani 1 1 d . . . . .
C25 C 0.1853(2) 0.6551(3) 0.60396(7) 0.0970(15) Uani 1 1 d . . . . .
C26 C 0.2191(2) 0.6911(3) 0.62167(7) 0.0866(12) Uani 1 1 d . . . . .
C27 C 0.2224(2) 0.9426(2) 0.71182(7) 0.0833(11) Uani 1 1 d . . . . .
C28 C 0.1936(3) 1.0026(3) 0.70491(9) 0.1043(16) Uani 1 1 d . . . . .
H28 H 0.210831 1.026542 0.691543 0.125 Uiso 1 1 calc R . . . .
C29 C 0.1413(4) 1.0266(3) 0.71735(10) 0.124(2) Uani 1 1 d . . . . .
H29 H 0.121616 1.067121 0.712297 0.148 Uiso 1 1 calc R . . . .
C30 C 0.1149(3) 0.9938(3) 0.73740(9) 0.1051(16) Uani 1 1 d . . . . .
H30 H 0.077761 1.011325 0.745796 0.126 Uiso 1 1 calc R . . . .
C31 C 0.1449(2) 0.9345(3) 0.74473(7) 0.0849(12) Uani 1 1 d . . . . .
C32 C 0.1979(2) 0.9101(2) 0.73195(6) 0.0793(11) Uani 1 1 d . . . . .
H32 H 0.218263 0.869959 0.737030 0.095 Uiso 1 1 calc R . . . .
C33 C 0.4463(2) 0.6312(2) 0.73803(6) 0.0814(11) Uani 1 1 d . . . . .
C34 C 0.4804(2) 0.6361(3) 0.76171(7) 0.0943(14) Uani 1 1 d . . . . .
C35 C 0.5469(2) 0.6654(3) 0.75735(7) 0.0941(14) Uani 1 1 d . . . . .
C36 C 0.5987(3) 0.6805(4) 0.77362(9) 0.1074(17) Uani 1 1 d . . . . .
H36 H 0.594650 0.671772 0.790378 0.129 Uiso 1 1 calc R . . . .
C37 C 0.6551(3) 0.7082(3) 0.76417(9) 0.1014(15) Uani 1 1 d . . . . .
H37 H 0.691115 0.717641 0.774687 0.122 Uiso 1 1 calc R . . . .
C38 C 0.6617(2) 0.7229(3) 0.74010(8) 0.0939(13) Uani 1 1 d . . . . .
H38 H 0.701420 0.742948 0.734392 0.113 Uiso 1 1 calc R . . . .
C39 C 0.6102(2) 0.7085(3) 0.72390(7) 0.0845(11) Uani 1 1 d . . . . .
H39 H 0.614166 0.718307 0.707216 0.101 Uiso 1 1 calc R . . . .
C40 C 0.5536(2) 0.6796(3) 0.73310(7) 0.0823(11) Uani 1 1 d . . . . .
C41 C 0.4915(2) 0.6618(2) 0.72050(6) 0.0809(11) 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 1.528(7) . ?
C1 O3 1.428(5) . ?
C1 C20 1.514(6) . ?
C1 C21 1.527(5) . ?
F1 C22 1.335(6) . ?
N1 H1 0.8800 . ?
N1 C17 1.399(5) . ?
N1 C20 1.333(5) . ?
O1 C34 1.237(5) . ?
C2 N2 1.343(6) . ?
C2 C3 1.395(6) . ?
F2 C23 1.332(7) . ?
N2 H2 0.8800 . ?
N2 C5 1.392(5) . ?
O2 C41 1.252(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(7) . ?
F3 C24 1.325(5) . ?
O3 H3A 0.8400 . ?
C4 H4 0.9500 . ?
C4 C5 1.417(7) . ?
F4 C25 1.344(6) . ?
O4 C15 1.247(5) . ?
C5 C6 1.414(7) . ?
F5 C26 1.305(6) . ?
O5 C8 1.238(6) . ?
C6 C7 1.379(7) . ?
C6 C27 1.494(6) . ?
C7 C8 1.487(6) . ?
C7 C15 1.462(6) . ?
C8 C9 1.471(8) . ?
C9 C10 1.379(8) . ?
C9 C14 1.381(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(7) . ?
C14 C15 1.479(7) . ?
C16 C17 1.417(6) . ?
C16 C31 1.500(6) 13_566 ?
C16 C33 1.381(7) . ?
C17 C18 1.403(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.399(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(6) . ?
C21 C22 1.389(7) . ?
C21 C26 1.404(7) . ?
C22 C23 1.387(7) . ?
C23 C24 1.391(8) . ?
C24 C25 1.364(9) . ?
C25 C26 1.400(7) . ?
C27 C28 1.395(7) . ?
C27 C32 1.385(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.350(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.398(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.400(7) . ?
C31 C32 1.374(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.487(6) . ?
C33 C41 1.470(6) . ?
C34 C35 1.484(7) . ?
C35 C36 1.413(7) . ?
C35 C40 1.383(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.371(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.375(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.404(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.378(7) . ?
C40 C41 1.478(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
O3 C1 C2 109.6(4) . . ?
O3 C1 C20 107.1(3) . . ?
O3 C1 C21 111.5(3) . . ?
C20 C1 C2 102.9(3) . . ?
C20 C1 C21 111.1(4) . . ?
C21 C1 C2 114.1(4) . . ?
C17 N1 H1 125.0 . . ?
C20 N1 H1 125.0 . . ?
C20 N1 C17 110.0(4) . . ?
N2 C2 C1 120.5(4) . . ?
N2 C2 C3 108.8(4) . . ?
C3 C2 C1 129.8(4) . . ?
C2 N2 H2 125.0 . . ?
C2 N2 C5 110.0(4) . . ?
C5 N2 H2 125.0 . . ?
C2 C3 H3 126.4 . . ?
C4 C3 C2 107.1(4) . . ?
C4 C3 H3 126.4 . . ?
C1 O3 H3A 109.5 . . ?
C3 C4 H4 125.7 . . ?
C3 C4 C5 108.6(4) . . ?
C5 C4 H4 125.7 . . ?
N2 C5 C4 105.4(4) . . ?
N2 C5 C6 126.1(4) . . ?
C6 C5 C4 128.1(4) . . ?
C5 C6 C27 112.2(4) . . ?
C7 C6 C5 128.5(4) . . ?
C7 C6 C27 119.2(4) . . ?
C6 C7 C8 123.5(4) . . ?
C6 C7 C15 130.6(4) . . ?
C15 C7 C8 105.9(4) . . ?
O5 C8 C7 128.0(5) . . ?
O5 C8 C9 124.5(5) . . ?
C9 C8 C7 107.5(4) . . ?
C10 C9 C8 130.0(5) . . ?
C10 C9 C14 120.6(5) . . ?
C14 C9 C8 109.5(4) . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.8(5) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(6) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(6) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.9 . . ?
C12 C13 C14 118.2(5) . . ?
C14 C13 H13 120.9 . . ?
C9 C14 C13 121.2(5) . . ?
C9 C14 C15 109.0(4) . . ?
C13 C14 C15 129.7(4) . . ?
O4 C15 C7 127.8(4) . . ?
O4 C15 C14 124.1(4) . . ?
C7 C15 C14 108.1(4) . . ?
C17 C16 C31 114.2(4) . 13_566 ?
C33 C16 C17 128.7(4) . . ?
C33 C16 C31 117.0(4) . 13_566 ?
N1 C17 C16 124.4(4) . . ?
N1 C17 C18 105.9(4) . . ?
C18 C17 C16 129.5(4) . . ?
C17 C18 H18 126.0 . . ?
C19 C18 C17 108.0(4) . . ?
C19 C18 H18 126.0 . . ?
C18 C19 H19 126.5 . . ?
C20 C19 C18 107.0(4) . . ?
C20 C19 H19 126.5 . . ?
N1 C20 C1 120.8(4) . . ?
N1 C20 C19 109.1(4) . . ?
C19 C20 C1 129.8(4) . . ?
C22 C21 C1 119.6(4) . . ?
C22 C21 C26 116.6(4) . . ?
C26 C21 C1 123.9(5) . . ?
F1 C22 C21 120.2(4) . . ?
F1 C22 C23 117.1(5) . . ?
C23 C22 C21 122.7(5) . . ?
F2 C23 C22 120.3(6) . . ?
F2 C23 C24 120.2(5) . . ?
C22 C23 C24 119.5(6) . . ?
F3 C24 C23 120.1(6) . . ?
F3 C24 C25 120.8(5) . . ?
C25 C24 C23 119.2(4) . . ?
F4 C25 C24 119.9(4) . . ?
F4 C25 C26 118.7(6) . . ?
C24 C25 C26 121.3(5) . . ?
F5 C26 C21 122.4(4) . . ?
F5 C26 C25 117.1(5) . . ?
C25 C26 C21 120.5(5) . . ?
C28 C27 C6 120.9(4) . . ?
C32 C27 C6 120.2(4) . . ?
C32 C27 C28 118.9(4) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(4) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 118.8 . . ?
C28 C29 C30 122.3(5) . . ?
C30 C29 H29 118.8 . . ?
C29 C30 H30 121.0 . . ?
C29 C30 C31 118.1(5) . . ?
C31 C30 H30 121.0 . . ?
C30 C31 C16 120.0(4) . 13_566 ?
C32 C31 C16 120.5(4) . 13_566 ?
C32 C31 C30 119.4(4) . . ?
C27 C32 H32 119.2 . . ?
C31 C32 C27 121.6(4) . . ?
C31 C32 H32 119.2 . . ?
C16 C33 C34 124.5(4) . . ?
C16 C33 C41 129.9(4) . . ?
C41 C33 C34 105.6(4) . . ?
O1 C34 C33 128.6(5) . . ?
O1 C34 C35 123.6(4) . . ?
C35 C34 C33 107.5(4) . . ?
C36 C35 C34 130.4(4) . . ?
C40 C35 C34 109.2(4) . . ?
C40 C35 C36 120.3(5) . . ?
C35 C36 H36 121.4 . . ?
C37 C36 C35 117.1(4) . . ?
C37 C36 H36 121.4 . . ?
C36 C37 H37 118.7 . . ?
C36 C37 C38 122.7(5) . . ?
C38 C37 H37 118.7 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(5) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 121.2 . . ?
C40 C39 C38 117.5(4) . . ?
C40 C39 H39 121.2 . . ?
C35 C40 C41 109.1(4) . . ?
C39 C40 C35 121.9(4) . . ?
C39 C40 C41 128.9(4) . . ?
O2 C41 C33 129.2(4) . . ?
O2 C41 C40 122.5(4) . . ?
C33 C41 C40 108.3(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.413
_oxdiff_exptl_absorpt_empirical_full_min 0.815
####################################################################### 
# 
# 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_Compound5TFA
_database_code_depnum_ccdc_archive 'CCDC 1921509'
loop_
_audit_author_name
_audit_author_address
'Qing He'
;Hunan University
China
;
_audit_update_record             
;
2019-06-06 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;
_audit_creation_date             2019-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C41 H18 F5 N2 O4, C H Cl3, C2 F3 O2, C2 H F3 O2'
_chemical_formula_sum            'C18 H15 Cl0 F0 N4 O'
_chemical_formula_weight         303.34
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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                   12.9539(16)
_cell_length_b                   14.4757(18)
_cell_length_c                   14.7250(18)
_cell_angle_alpha                70.698(3)
_cell_angle_beta                 66.001(3)
_cell_angle_gamma                67.022(3)
_cell_volume                     2273.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20264
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.029
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    0.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.33
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32004
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.993
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       ?
_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                7323
_reflns_number_total             8323
_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       ?
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         8323
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0478
_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)+(0.0756P)²+2.2322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1395
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 O5-H5
 0.84 with sigma of 0.01
 C39-F8 \\sim C39-F8A
 with sigma of 0.02
 C39-F9 \\sim C39-F9A
 with sigma of 0.02
 C39-F10 \\sim C39-F10A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F8 \\sim F9 \\sim F10 \\sim F8A \\sim F9A \\sim F10A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F8) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F8A)
\\sim Ueq, Uanis(F9A) \\sim Ueq, Uanis(F10A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(F10A)=Sof(F9A)=Sof(F8A)=1-FVAR(1)
 Sof(F8)=Sof(F9)=Sof(F10)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C40(H40)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C2(H2A), C3(H3), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16),
  C17(H17), C21(H21), C22(H22), C24(H24), C25(H25), C30(H30), C31(H31),
 C32(H32), C33(H33)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
C00T C 0.3051(2) 0.05613(15) 0.45289(15) 0.0180(4) Uani 1 1 d . . . . .
C00Z C 0.1886(2) 0.09846(16) 0.50895(16) 0.0201(4) Uani 1 1 d . . . . .
F1 F 0.48764(12) -0.06911(10) 0.45799(11) 0.0299(3) Uani 1 1 d . . . . .
O1 O 0.14206(14) 0.53688(12) 0.24964(11) 0.0249(4) Uani 1 1 d . . . . .
N1 N 0.36822(17) -0.07196(13) 0.31777(13) 0.0196(4) Uani 1 1 d . . . . .
H1 H 0.325298 -0.091279 0.380555 0.023 Uiso 1 1 calc R . . . .
C1 C 0.4181(2) -0.12792(16) 0.24470(16) 0.0201(4) Uani 1 1 d . . . . .
C01B C 0.2124(2) -0.01898(17) 0.66186(16) 0.0242(5) Uani 1 1 d . . . . .
C01F C 0.3741(2) -0.02536(16) 0.50635(17) 0.0211(4) Uani 1 1 d . . . . .
C01K C 0.3299(2) -0.06089(17) 0.60982(18) 0.0245(5) Uani 1 1 d . . . . .
F2 F 0.40040(14) -0.13448(11) 0.65996(12) 0.0370(4) Uani 1 1 d . . . . .
O2 O 0.38858(15) 0.58400(12) -0.09477(11) 0.0248(4) Uani 1 1 d . . . . .
N2 N 0.33893(16) 0.24472(13) 0.20435(13) 0.0179(4) Uani 1 1 d . . . . .
H2 H 0.342095 0.216146 0.158630 0.021 Uiso 1 1 calc R . . . .
C2 C 0.4842(2) -0.07261(17) 0.15607(16) 0.0253(5) Uani 1 1 d . . . . .
H2A H 0.530465 -0.094514 0.093574 0.030 Uiso 1 1 calc R . . . .
F3 F 0.16813(15) -0.05542(11) 0.76027(10) 0.0345(3) Uani 1 1 d . . . . .
O3 O 0.63819(15) 0.42418(12) -0.28210(12) 0.0266(4) Uani 1 1 d . . . . .
C3 C 0.4690(2) 0.01871(18) 0.17711(17) 0.0261(5) Uani 1 1 d . . . . .
H3 H 0.502189 0.071556 0.131638 0.031 Uiso 1 1 calc R . . . .
F4 F 0.02851(13) 0.10325(11) 0.66108(10) 0.0334(3) Uani 1 1 d . . . . .
O4 O 0.77211(15) 0.16434(12) -0.47021(11) 0.0244(4) Uani 1 1 d . . . . .
C4 C 0.3944(2) 0.01915(17) 0.27950(16) 0.0215(5) Uani 1 1 d . . . . .
F5 F 0.11633(12) 0.17586(10) 0.46298(10) 0.0294(3) Uani 1 1 d . . . . .
C5 C 0.34943(19) 0.09173(16) 0.34126(16) 0.0190(4) Uani 1 1 d . . . . .
C6 C 0.33908(19) 0.19558(16) 0.30240(15) 0.0183(4) Uani 1 1 d . . . . .
C7 C 0.33455(19) 0.26908(16) 0.35012(16) 0.0191(4) Uani 1 1 d . . . . .
H7 H 0.332056 0.257828 0.418203 0.023 Uiso 1 1 calc R . . . .
C8 C 0.33448(19) 0.35898(16) 0.27927(16) 0.0180(4) Uani 1 1 d . . . . .
H8 H 0.335219 0.420499 0.288738 0.022 Uiso 1 1 calc R . . . .
C9 C 0.33312(18) 0.34390(15) 0.18985(15) 0.0164(4) Uani 1 1 d . . . . .
C10 C 0.33666(19) 0.41376(16) 0.09109(15) 0.0167(4) Uani 1 1 d . . . . .
C11 C 0.28526(18) 0.51652(16) 0.08169(15) 0.0166(4) Uani 1 1 d . . . . .
C12 C 0.19243(18) 0.57300(16) 0.16349(15) 0.0171(4) Uani 1 1 d . . . . .
C13 C 0.16698(19) 0.68413(16) 0.11562(16) 0.0201(4) Uani 1 1 d . . . . .
C14 C 0.0906(2) 0.76757(18) 0.16005(18) 0.0279(5) Uani 1 1 d . . . . .
H14 H 0.043767 0.758468 0.229616 0.033 Uiso 1 1 calc R . . . .
C15 C 0.0852(2) 0.86497(19) 0.09908(19) 0.0340(6) Uani 1 1 d . . . . .
H15 H 0.034946 0.923326 0.128049 0.041 Uiso 1 1 calc R . . . .
C16 C 0.1522(2) 0.87893(18) -0.00405(19) 0.0319(6) Uani 1 1 d . . . . .
H16 H 0.146514 0.946290 -0.044031 0.038 Uiso 1 1 calc R . . . .
C016 C 0.1417(2) 0.06096(17) 0.61149(16) 0.0234(5) Uani 1 1 d . . . . .
C17 C 0.2271(2) 0.79469(17) -0.04842(17) 0.0249(5) Uani 1 1 d . . . . .
H17 H 0.272087 0.803449 -0.118499 0.030 Uiso 1 1 calc R . . . .
C18 C 0.23405(19) 0.69746(16) 0.01302(16) 0.0195(4) Uani 1 1 d . . . . .
C19 C 0.31209(19) 0.59647(16) -0.01354(15) 0.0185(4) Uani 1 1 d . . . . .
C20 C 0.40329(19) 0.36421(15) 0.00168(15) 0.0164(4) Uani 1 1 d . . . . .
C21 C 0.3556(2) 0.38743(16) -0.07548(16) 0.0208(4) Uani 1 1 d . . . . .
H21 H 0.279946 0.436168 -0.071671 0.025 Uiso 1 1 calc R . . . .
C22 C 0.4179(2) 0.33974(16) -0.15754(16) 0.0209(4) Uani 1 1 d . . . . .
H22 H 0.383456 0.353251 -0.208263 0.025 Uiso 1 1 calc R . . . .
C23 C 0.5308(2) 0.27220(15) -0.16599(15) 0.0173(4) Uani 1 1 d . . . . .
C24 C 0.5778(2) 0.24601(16) -0.08815(16) 0.0198(4) Uani 1 1 d . . . . .
H24 H 0.653659 0.197563 -0.092498 0.024 Uiso 1 1 calc R . . . .
C25 C 0.51321(19) 0.29099(16) -0.00397(15) 0.0179(4) Uani 1 1 d . . . . .
H25 H 0.544206 0.271716 0.050248 0.021 Uiso 1 1 calc R . . . .
C26 C 0.60061(19) 0.22434(16) -0.25742(15) 0.0179(4) Uani 1 1 d . . . . .
C27 C 0.67549(19) 0.27040(15) -0.33997(15) 0.0173(4) Uani 1 1 d . . . . .
C28 C 0.69302(19) 0.36895(16) -0.34384(16) 0.0187(4) Uani 1 1 d . . . . .
C29 C 0.78980(19) 0.38792(16) -0.43932(16) 0.0183(4) Uani 1 1 d . . . . .
C30 C 0.8416(2) 0.46630(17) -0.47597(17) 0.0242(5) Uani 1 1 d . . . . .
H30 H 0.817217 0.517806 -0.438697 0.029 Uiso 1 1 calc R . . . .
C31 C 0.9308(2) 0.46648(18) -0.56953(18) 0.0254(5) Uani 1 1 d . . . . .
H31 H 0.968887 0.518549 -0.596003 0.030 Uiso 1 1 calc R . . . .
C32 C 0.9656(2) 0.39196(18) -0.62527(17) 0.0249(5) Uani 1 1 d . . . . .
H32 H 1.026031 0.394671 -0.689305 0.030 Uiso 1 1 calc R . . . .
C33 C 0.9132(2) 0.31395(17) -0.58854(16) 0.0218(5) Uani 1 1 d . . . . .
H33 H 0.936247 0.263252 -0.626399 0.026 Uiso 1 1 calc R . . . .
C34 C 0.82559(19) 0.31276(16) -0.49413(15) 0.0178(4) Uani 1 1 d . . . . .
C35 C 0.75834(19) 0.23815(16) -0.43793(15) 0.0177(4) Uani 1 1 d . . . . .
Cl1 Cl 0.26141(7) 0.68767(7) -0.27813(6) 0.0493(2) Uani 1 1 d . . . . .
Cl2 Cl 0.48718(7) 0.66374(6) -0.43880(6) 0.0482(2) Uani 1 1 d . . . . .
Cl3 Cl 0.36643(8) 0.51267(5) -0.37459(6) 0.0484(2) Uani 1 1 d . . . . .
C40 C 0.3945(3) 0.6002(2) -0.3330(2) 0.0381(6) Uani 1 1 d . . . . .
H40 H 0.436167 0.561079 -0.281411 0.046 Uiso 1 1 calc R . . . .
O1A O 0.1967(3) 0.0984(2) 0.03152(16) 0.0615(7) Uani 1 1 d . . . . .
O2A O 0.2744(2) 0.17826(16) 0.08214(14) 0.0469(6) Uani 1 1 d . . . . .
F6 F 0.16203(19) -0.00647(16) 0.23382(14) 0.0577(5) Uani 1 1 d . . . . .
F7 F 0.13837(16) 0.13272(17) 0.27274(13) 0.0541(5) Uani 1 1 d . . . . .
F0AA F 0.01665(18) 0.1261(2) 0.21293(16) 0.0708(6) Uani 1 1 d . . . . .
C36 C 0.2085(3) 0.1299(2) 0.0958(2) 0.0400(7) Uani 1 1 d . . . . .
C37 C 0.1303(3) 0.0961(3) 0.2051(2) 0.0444(7) Uani 1 1 d . . . . .
O5 O 0.2413(2) 0.20428(17) -0.14166(15) 0.0470(5) Uani 1 1 d D . . . .
O6 O 0.2363(2) 0.08858(18) -0.20816(16) 0.0569(7) Uani 1 1 d . . . . .
C38 C 0.2435(3) 0.1690(2) -0.2120(2) 0.0355(6) Uani 1 1 d . . . . .
C39 C 0.2601(3) 0.2475(2) -0.3125(2) 0.0429(7) Uani 1 1 d D . . . .
H5 H 0.226(4) 0.167(3) -0.0827(17) 0.100(17) Uiso 1 1 d D . . . .
F8 F 0.3627(5) 0.2651(5) -0.3429(4) 0.0741(17) Uani 0.734(10) 1 d D U P A 1
F9 F 0.1797(6) 0.3335(4) -0.3011(5) 0.112(3) Uani 0.734(10) 1 d D U P A 1
F10 F 0.2647(5) 0.2128(4) -0.3870(2) 0.0602(13) Uani 0.734(10) 1 d D U P A 1
F10A F 0.1903(17) 0.2579(11) -0.3668(9) 0.077(3) Uani 0.266(10) 1 d D U P A 2
F9A F 0.2271(16) 0.3433(9) -0.3147(12) 0.071(3) Uani 0.266(10) 1 d D U P A 2
F8A F 0.3735(11) 0.2385(14) -0.3598(14) 0.103(6) Uani 0.266(10) 1 d D 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
C00T C00Z 1.390(3) . ?
C00T C01F 1.395(3) . ?
C00T C5 1.484(3) . ?
C00Z F5 1.336(3) . ?
C00Z C016 1.383(3) . ?
F1 C01F 1.338(3) . ?
O1 C12 1.210(3) . ?
N1 H1 0.8800 . ?
N1 C1 1.354(3) . ?
N1 C4 1.369(3) . ?
C1 C2 1.419(3) . ?
C1 C26 1.448(3) 2_655 ?
C01B C01K 1.381(4) . ?
C01B F3 1.327(3) . ?
C01B C016 1.373(3) . ?
C01F C01K 1.384(3) . ?
C01K F2 1.335(3) . ?
O2 C19 1.218(3) . ?
N2 H2 0.8800 . ?
N2 C6 1.383(3) . ?
N2 C9 1.356(3) . ?
C2 H2A 0.9500 . ?
C2 C3 1.378(3) . ?
O3 C28 1.217(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.422(3) . ?
F4 C016 1.335(3) . ?
O4 C35 1.232(3) . ?
C4 C5 1.412(3) . ?
C5 C6 1.393(3) . ?
C6 C7 1.429(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.373(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.412(3) . ?
C9 C10 1.466(3) . ?
C10 C11 1.357(3) . ?
C10 C20 1.486(3) . ?
C11 C12 1.507(3) . ?
C11 C19 1.507(3) . ?
C12 C13 1.490(3) . ?
C13 C14 1.389(3) . ?
C13 C18 1.395(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.401(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(3) . ?
C18 C19 1.488(3) . ?
C20 C21 1.394(3) . ?
C20 C25 1.393(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(3) . ?
C23 C24 1.388(3) . ?
C23 C26 1.499(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.369(3) . ?
C27 C28 1.509(3) . ?
C27 C35 1.498(3) . ?
C28 C29 1.484(3) . ?
C29 C30 1.387(3) . ?
C29 C34 1.390(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(3) . ?
C34 C35 1.472(3) . ?
Cl1 C40 1.752(3) . ?
Cl2 C40 1.763(3) . ?
Cl3 C40 1.779(3) . ?
C40 H40 1.0000 . ?
O1A C36 1.259(3) . ?
O2A C36 1.222(3) . ?
F6 C37 1.342(4) . ?
F7 C37 1.328(3) . ?
F0AA C37 1.328(4) . ?
C36 C37 1.548(4) . ?
O5 C38 1.284(3) . ?
O5 H5 0.846(10) . ?
O6 C38 1.185(3) . ?
C38 C39 1.533(4) . ?
C39 F8 1.318(5) . ?
C39 F9 1.283(5) . ?
C39 F10 1.322(4) . ?
C39 F10A 1.370(11) . ?
C39 F9A 1.274(11) . ?
C39 F8A 1.319(13) . ?

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
C00Z C00T C01F 116.30(19) . . ?
C00Z C00T C5 121.1(2) . . ?
C01F C00T C5 122.5(2) . . ?
F5 C00Z C00T 119.90(19) . . ?
F5 C00Z C016 117.6(2) . . ?
C016 C00Z C00T 122.5(2) . . ?
C1 N1 H1 125.0 . . ?
C1 N1 C4 109.93(17) . . ?
C4 N1 H1 125.0 . . ?
N1 C1 C2 107.81(18) . . ?
N1 C1 C26 124.07(19) . 2_655 ?
C2 C1 C26 128.05(19) . 2_655 ?
F3 C01B C01K 120.2(2) . . ?
F3 C01B C016 120.1(2) . . ?
C016 C01B C01K 119.7(2) . . ?
F1 C01F C00T 119.8(2) . . ?
F1 C01F C01K 118.2(2) . . ?
C01K C01F C00T 121.9(2) . . ?
C01B C01K C01F 119.8(2) . . ?
F2 C01K C01B 119.7(2) . . ?
F2 C01K C01F 120.4(2) . . ?
C6 N2 H2 125.4 . . ?
C9 N2 H2 125.4 . . ?
C9 N2 C6 109.20(16) . . ?
C1 C2 H2A 126.2 . . ?
C3 C2 C1 107.55(19) . . ?
C3 C2 H2A 126.2 . . ?
C2 C3 H3 126.3 . . ?
C2 C3 C4 107.32(19) . . ?
C4 C3 H3 126.3 . . ?
N1 C4 C3 107.32(18) . . ?
N1 C4 C5 120.27(19) . . ?
C5 C4 C3 132.4(2) . . ?
C4 C5 C00T 118.01(18) . . ?
C6 C5 C00T 118.62(18) . . ?
C6 C5 C4 123.28(19) . . ?
N2 C6 C5 124.25(18) . . ?
N2 C6 C7 107.17(18) . . ?
C5 C6 C7 128.46(19) . . ?
C6 C7 H7 126.4 . . ?
C8 C7 C6 107.24(18) . . ?
C8 C7 H7 126.4 . . ?
C7 C8 H8 126.0 . . ?
C7 C8 C9 107.96(18) . . ?
C9 C8 H8 126.0 . . ?
N2 C9 C8 108.32(18) . . ?
N2 C9 C10 121.34(18) . . ?
C8 C9 C10 130.09(18) . . ?
C9 C10 C20 115.16(18) . . ?
C11 C10 C9 122.51(18) . . ?
C11 C10 C20 122.32(18) . . ?
C10 C11 C12 127.18(18) . . ?
C10 C11 C19 126.04(18) . . ?
C12 C11 C19 106.77(17) . . ?
O1 C12 C11 127.80(19) . . ?
O1 C12 C13 125.62(19) . . ?
C13 C12 C11 106.45(17) . . ?
C14 C13 C12 128.7(2) . . ?
C14 C13 C18 121.2(2) . . ?
C18 C13 C12 110.12(18) . . ?
C13 C14 H14 121.2 . . ?
C13 C14 C15 117.6(2) . . ?
C15 C14 H14 121.2 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.5(2) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.8 . . ?
C01B C016 C00Z 119.7(2) . . ?
F4 C016 C00Z 119.9(2) . . ?
F4 C016 C01B 120.4(2) . . ?
C16 C17 H17 121.0 . . ?
C18 C17 C16 118.0(2) . . ?
C18 C17 H17 121.0 . . ?
C13 C18 C19 110.10(18) . . ?
C17 C18 C13 121.2(2) . . ?
C17 C18 C19 128.6(2) . . ?
O2 C19 C11 127.9(2) . . ?
O2 C19 C18 125.3(2) . . ?
C18 C19 C11 106.52(17) . . ?
C21 C20 C10 120.87(19) . . ?
C25 C20 C10 119.89(19) . . ?
C25 C20 C21 119.20(18) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C26 120.11(19) . . ?
C24 C23 C22 120.06(19) . . ?
C24 C23 C26 119.80(19) . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(2) . . ?
C25 C24 H24 120.2 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.5(2) . . ?
C24 C25 H25 119.7 . . ?
C1 C26 C23 113.01(17) 2_655 . ?
C27 C26 C1 126.89(18) . 2_655 ?
C27 C26 C23 120.07(18) . . ?
C26 C27 C28 122.82(18) . . ?
C26 C27 C35 131.38(18) . . ?
C35 C27 C28 105.73(17) . . ?
O3 C28 C27 127.42(19) . . ?
O3 C28 C29 125.65(19) . . ?
C29 C28 C27 106.92(17) . . ?
C30 C29 C28 129.28(19) . . ?
C30 C29 C34 121.2(2) . . ?
C34 C29 C28 109.54(18) . . ?
C29 C30 H30 121.3 . . ?
C29 C30 C31 117.4(2) . . ?
C31 C30 H30 121.3 . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.5(2) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 120.9(2) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 121.3 . . ?
C32 C33 C34 117.5(2) . . ?
C34 C33 H33 121.3 . . ?
C29 C34 C33 121.5(2) . . ?
C29 C34 C35 110.31(18) . . ?
C33 C34 C35 128.17(19) . . ?
O4 C35 C27 129.19(19) . . ?
O4 C35 C34 123.44(19) . . ?
C34 C35 C27 107.37(17) . . ?
Cl1 C40 Cl2 111.03(16) . . ?
Cl1 C40 Cl3 110.36(16) . . ?
Cl1 C40 H40 109.1 . . ?
Cl2 C40 Cl3 108.14(15) . . ?
Cl2 C40 H40 109.1 . . ?
Cl3 C40 H40 109.1 . . ?
O1A C36 C37 112.1(2) . . ?
O2A C36 O1A 128.5(3) . . ?
O2A C36 C37 119.3(2) . . ?
F6 C37 C36 110.8(3) . . ?
F7 C37 F6 107.2(2) . . ?
F7 C37 C36 112.5(2) . . ?
F0AA C37 F6 106.6(3) . . ?
F0AA C37 F7 107.3(3) . . ?
F0AA C37 C36 112.2(3) . . ?
C38 O5 H5 116(3) . . ?
O5 C38 C39 110.3(2) . . ?
O6 C38 O5 129.5(3) . . ?
O6 C38 C39 120.2(2) . . ?
F8 C39 C38 110.7(3) . . ?
F8 C39 F10 104.4(3) . . ?
F9 C39 C38 110.3(4) . . ?
F9 C39 F8 106.9(5) . . ?
F9 C39 F10 112.6(4) . . ?
F10 C39 C38 111.8(3) . . ?
F10A C39 C38 114.5(5) . . ?
F9A C39 C38 121.5(7) . . ?
F9A C39 F10A 93.7(8) . . ?
F9A C39 F8A 96.3(10) . . ?
F8A C39 C38 110.1(8) . . ?
F8A C39 F10A 119.2(10) . . ?

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
C00T C00Z C016 C01B 2.1(3) . . . . ?
C00T C00Z C016 F4 -178.60(19) . . . . ?
C00T C01F C01K C01B 3.5(3) . . . . ?
C00T C01F C01K F2 -175.53(19) . . . . ?
C00T C5 C6 N2 -157.6(2) . . . . ?
C00T C5 C6 C7 26.8(3) . . . . ?
C00Z C00T C01F F1 -178.96(18) . . . . ?
C00Z C00T C01F C01K -1.2(3) . . . . ?
C00Z C00T C5 C4 -120.7(2) . . . . ?
C00Z C00T C5 C6 56.1(3) . . . . ?
F1 C01F C01K C01B -178.66(19) . . . . ?
F1 C01F C01K F2 2.3(3) . . . . ?
O1 C12 C13 C14 6.1(4) . . . . ?
O1 C12 C13 C18 -174.5(2) . . . . ?
N1 C1 C2 C3 -2.0(3) . . . . ?
N1 C4 C5 C00T 17.8(3) . . . . ?
N1 C4 C5 C6 -158.8(2) . . . . ?
C1 N1 C4 C3 -2.2(3) . . . . ?
C1 N1 C4 C5 178.5(2) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C1 C26 C27 C28 -177.0(2) 2_655 . . . ?
C1 C26 C27 C35 -0.5(4) 2_655 . . . ?
C01F C00T C00Z F5 -179.10(18) . . . . ?
C01F C00T C00Z C016 -1.6(3) . . . . ?
C01F C00T C5 C4 54.9(3) . . . . ?
C01F C00T C5 C6 -128.4(2) . . . . ?
C01K C01B C016 C00Z 0.3(3) . . . . ?
C01K C01B C016 F4 -179.0(2) . . . . ?
N2 C6 C7 C8 -1.3(2) . . . . ?
N2 C9 C10 C11 152.5(2) . . . . ?
N2 C9 C10 C20 -29.0(3) . . . . ?
C2 C3 C4 N1 0.9(3) . . . . ?
C2 C3 C4 C5 -179.9(3) . . . . ?
F3 C01B C01K C01F 177.27(19) . . . . ?
F3 C01B C01K F2 -3.7(3) . . . . ?
F3 C01B C016 C00Z 180.0(2) . . . . ?
F3 C01B C016 F4 0.7(3) . . . . ?
O3 C28 C29 C30 3.5(4) . . . . ?
O3 C28 C29 C34 -175.7(2) . . . . ?
C3 C4 C5 C00T -161.3(3) . . . . ?
C3 C4 C5 C6 22.1(4) . . . . ?
C4 N1 C1 C2 2.7(3) . . . . ?
C4 N1 C1 C26 -174.5(2) . . . 2_655 ?
C4 C5 C6 N2 18.9(4) . . . . ?
C4 C5 C6 C7 -156.6(2) . . . . ?
F5 C00Z C016 C01B 179.6(2) . . . . ?
F5 C00Z C016 F4 -1.1(3) . . . . ?
C5 C00T C00Z F5 -3.3(3) . . . . ?
C5 C00T C00Z C016 174.2(2) . . . . ?
C5 C00T C01F F1 5.3(3) . . . . ?
C5 C00T C01F C01K -176.9(2) . . . . ?
C5 C6 C7 C8 174.9(2) . . . . ?
C6 N2 C9 C8 2.5(2) . . . . ?
C6 N2 C9 C10 177.37(19) . . . . ?
C6 C7 C8 C9 2.8(3) . . . . ?
C7 C8 C9 N2 -3.3(2) . . . . ?
C7 C8 C9 C10 -177.6(2) . . . . ?
C8 C9 C10 C11 -33.8(4) . . . . ?
C8 C9 C10 C20 144.7(2) . . . . ?
C9 N2 C6 C5 -177.1(2) . . . . ?
C9 N2 C6 C7 -0.7(2) . . . . ?
C9 C10 C11 C12 -17.7(3) . . . . ?
C9 C10 C11 C19 161.4(2) . . . . ?
C9 C10 C20 C21 133.0(2) . . . . ?
C9 C10 C20 C25 -44.8(3) . . . . ?
C10 C11 C12 O1 -5.2(4) . . . . ?
C10 C11 C12 C13 178.9(2) . . . . ?
C10 C11 C19 O2 -5.7(4) . . . . ?
C10 C11 C19 C18 179.8(2) . . . . ?
C10 C20 C21 C22 -179.17(19) . . . . ?
C10 C20 C25 C24 -178.35(19) . . . . ?
C11 C10 C20 C21 -48.5(3) . . . . ?
C11 C10 C20 C25 133.7(2) . . . . ?
C11 C12 C13 C14 -177.8(2) . . . . ?
C11 C12 C13 C18 1.5(2) . . . . ?
C12 C11 C19 O2 173.6(2) . . . . ?
C12 C11 C19 C18 -0.9(2) . . . . ?
C12 C13 C14 C15 178.1(2) . . . . ?
C12 C13 C18 C17 -179.3(2) . . . . ?
C12 C13 C18 C19 -2.2(3) . . . . ?
C13 C14 C15 C16 1.4(4) . . . . ?
C13 C18 C19 O2 -172.8(2) . . . . ?
C13 C18 C19 C11 1.9(2) . . . . ?
C14 C13 C18 C17 0.1(4) . . . . ?
C14 C13 C18 C19 177.3(2) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
C15 C16 C17 C18 -0.8(4) . . . . ?
C16 C17 C18 C13 0.9(4) . . . . ?
C16 C17 C18 C19 -175.6(2) . . . . ?
C016 C01B C01K C01F -3.0(3) . . . . ?
C016 C01B C01K F2 176.0(2) . . . . ?
C17 C18 C19 O2 4.1(4) . . . . ?
C17 C18 C19 C11 178.8(2) . . . . ?
C18 C13 C14 C15 -1.3(4) . . . . ?
C19 C11 C12 O1 175.6(2) . . . . ?
C19 C11 C12 C13 -0.3(2) . . . . ?
C20 C10 C11 C12 163.9(2) . . . . ?
C20 C10 C11 C19 -17.0(3) . . . . ?
C20 C21 C22 C23 -3.1(3) . . . . ?
C21 C20 C25 C24 3.8(3) . . . . ?
C21 C22 C23 C24 5.1(3) . . . . ?
C21 C22 C23 C26 -177.1(2) . . . . ?
C22 C23 C24 C25 -2.7(3) . . . . ?
C22 C23 C26 C1 -90.3(2) . . . 2_655 ?
C22 C23 C26 C27 91.8(3) . . . . ?
C23 C24 C25 C20 -1.8(3) . . . . ?
C23 C26 C27 C28 0.6(3) . . . . ?
C23 C26 C27 C35 177.0(2) . . . . ?
C24 C23 C26 C1 87.4(2) . . . 2_655 ?
C24 C23 C26 C27 -90.5(3) . . . . ?
C25 C20 C21 C22 -1.3(3) . . . . ?
C26 C1 C2 C3 175.0(2) 2_655 . . . ?
C26 C23 C24 C25 179.57(19) . . . . ?
C26 C27 C28 O3 -7.3(4) . . . . ?
C26 C27 C28 C29 173.6(2) . . . . ?
C26 C27 C35 O4 5.8(4) . . . . ?
C26 C27 C35 C34 -174.3(2) . . . . ?
C27 C28 C29 C30 -177.5(2) . . . . ?
C27 C28 C29 C34 3.4(2) . . . . ?
C28 C27 C35 O4 -177.2(2) . . . . ?
C28 C27 C35 C34 2.7(2) . . . . ?
C28 C29 C30 C31 -179.2(2) . . . . ?
C28 C29 C34 C33 178.1(2) . . . . ?
C28 C29 C34 C35 -1.7(2) . . . . ?
C29 C30 C31 C32 1.1(4) . . . . ?
C29 C34 C35 O4 179.3(2) . . . . ?
C29 C34 C35 C27 -0.7(2) . . . . ?
C30 C29 C34 C33 -1.1(3) . . . . ?
C30 C29 C34 C35 179.1(2) . . . . ?
C30 C31 C32 C33 -0.8(4) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C32 C33 C34 C29 1.3(3) . . . . ?
C32 C33 C34 C35 -178.9(2) . . . . ?
C33 C34 C35 O4 -0.6(4) . . . . ?
C33 C34 C35 C27 179.5(2) . . . . ?
C34 C29 C30 C31 -0.1(3) . . . . ?
C35 C27 C28 O3 175.4(2) . . . . ?
C35 C27 C28 C29 -3.6(2) . . . . ?
O1A C36 C37 F6 62.7(4) . . . . ?
O1A C36 C37 F7 -177.3(3) . . . . ?
O1A C36 C37 F0AA -56.3(4) . . . . ?
O2A C36 C37 F6 -114.7(3) . . . . ?
O2A C36 C37 F7 5.2(4) . . . . ?
O2A C36 C37 F0AA 126.2(3) . . . . ?
O5 C38 C39 F8 63.0(4) . . . . ?
O5 C38 C39 F9 -55.1(6) . . . . ?
O5 C38 C39 F10 178.9(4) . . . . ?
O5 C38 C39 F10A -137.5(9) . . . . ?
O5 C38 C39 F9A -26.3(10) . . . . ?
O5 C38 C39 F8A 84.9(11) . . . . ?
O6 C38 C39 F8 -116.1(4) . . . . ?
O6 C38 C39 F9 125.8(6) . . . . ?
O6 C38 C39 F10 -0.2(5) . . . . ?
O6 C38 C39 F10A 43.4(10) . . . . ?
O6 C38 C39 F9A 154.6(10) . . . . ?
O6 C38 C39 F8A -94.2(11) . . . . ?

_smtbx_masks_special_details     ?
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 25.7 0.0 ?
2 0.000 0.500 0.000 182.8 52.8 ?

_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_Compound5
_database_code_depnum_ccdc_archive 'CCDC 1921511'
loop_
_audit_author_name
_audit_author_address
'Qing He'
;Hunan University
China
;
_audit_update_record             
;
2019-06-06 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;
_audit_creation_date             2017-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C82 H34 F10 N4 O8), 4(C H Cl3)'
_chemical_formula_sum            'C168 H72 Cl12 F20 N8 O16'
_chemical_formula_weight         3263.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         C100H120N8O8F12Cl10
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   19.5016(3)
_cell_length_b                   35.2797(7)
_cell_length_c                   23.3317(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.269(2)
_cell_angle_gamma                90
_cell_volume                     16052.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9272
_cell_measurement_temperature    99.95(18)
_cell_measurement_theta_max      67.4920
_cell_measurement_theta_min      2.5060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.647
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             6592
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.069
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_unetI/netI     0.1222
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            91104
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.156
_diffrn_reflns_theta_min         2.266
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.95(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2940
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  32.00   1.00   31.51    --  -41.34  57.00-120.00  101
  2  ω   -113.00 -13.00   1.00   31.51    --  -41.34 -57.00  90.00  100
  3  ω     23.00  97.00   1.00   31.51    --   41.34-125.00-180.00   74
  4  ω     35.00 134.00   1.00  110.00    --  108.34 -45.00  30.00   99
  5  ω     80.00 178.00   1.00  110.00    --  108.34  30.00-150.00   98
  6  ω     26.00 104.00   1.00  110.00    --  108.34 -94.00   0.00   78
  7  ω     94.00 178.00   1.00  110.00    --  108.34 125.00   0.00   84
  8  ω     94.00 178.00   1.00  110.00    --  108.34 125.00 -30.00   84
  9  ω   -113.00 -13.00   1.00   31.51    --  -41.34 -57.00 -90.00  100
 10  ω    -33.00  66.00   1.00   31.51    --   41.34 -38.00 -60.00   99
 11  ω     83.00 178.00   1.00  110.00    --  108.34  45.00  90.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0176256000
_diffrn_orient_matrix_UB_12      -0.0088952000
_diffrn_orient_matrix_UB_13      -0.0630170000
_diffrn_orient_matrix_UB_21      -0.0388651000
_diffrn_orient_matrix_UB_22      -0.0358374000
_diffrn_orient_matrix_UB_23      0.0190291000
_diffrn_orient_matrix_UB_31      -0.0664702000
_diffrn_orient_matrix_UB_32      0.0233118000
_diffrn_orient_matrix_UB_33      0.0052186000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14417
_reflns_number_total             31428
_reflns_odcompleteness_completeness 99.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    ?
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2017
_refine_ls_number_reflns         31428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1770
_refine_ls_R_factor_gt           0.0943
_refine_ls_restrained_S_all      1.008
_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)+(0.1449P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2450
_refine_ls_wR_factor_ref         0.3053
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C168(H168), C165(H165), C166(H166), C167(H167)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3), C4(H4), N4(H4A), C6(H6), C7(H7), C10(H10), C11(H11), C15(H15),
  C16(H16), C20(H20), C21(H21), C23(H23), C24(H24), C27(H27), C28(H28),
 C32(H32), C33(H33), C38(H38), C39(H39), C40(H40), C41(H41), C47(H47), C48(H48),
  C49(H49), C50(H50), C62(H62), C63(H63), C64(H64), C65(H65), C71(H71),
 C72(H72), C73(H73), C74(H74), N6(H6A), N8(H8), C85(H85), C86(H86), C88(H88),
 C89(H89), C92(H92), C93(H93), C97(H97), C98(H98), C102(H102), C103(H103),
 C105(H105), C106(H106), C109(H109), C110(H110), C114(H114), C115(H115),
 C120(H120), C121(H121), C122(H122), C123(H123), C129(H129), C130(H130),
 C131(H131), C132(H132), C144(H144), C145(H145), C146(H146), C147(H147),
 C153(H153), C154(H154), C155(H155), C156(H156)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.7979(3) 0.71624(17) 0.1974(3) 0.0445(15) Uani 1 1 d . . . . .
F1 F 0.4355(2) 0.92780(12) 0.2351(2) 0.0749(13) Uani 1 1 d . . . . .
N1 N 0.7083(2) 0.67285(13) 0.2248(2) 0.0419(12) Uani 1 1 d . . . . .
O1 O 0.8847(2) 0.65538(13) 0.1406(2) 0.0608(14) Uani 1 1 d . . . . .
C2 C 0.7541(3) 0.74879(16) 0.2145(3) 0.0401(14) Uani 1 1 d . . . . .
F2 F 0.4542(3) 0.99798(13) 0.2765(3) 0.111(2) Uani 1 1 d . . . . .
N2 N 0.5133(3) 0.86165(14) 0.2883(3) 0.0498(14) Uani 1 1 d . . . . .
H2 H 0.5211 0.8851 0.2994 0.060 Uiso 1 1 calc R . . . .
O2 O 0.8738(3) 0.78899(14) 0.1606(3) 0.0738(17) Uani 1 1 d . . . . .
C3 C 0.7347(4) 0.77629(18) 0.1765(3) 0.0546(18) Uani 1 1 d . . . . .
H3 H 0.7490 0.7745 0.1377 0.066 Uiso 1 1 calc R . . . .
F3 F 0.4193(4) 1.01411(16) 0.3868(4) 0.146(3) Uani 1 1 d . . . . .
N3 N 0.3106(2) 0.81372(13) 0.2803(2) 0.0421(12) Uani 1 1 d . . . . .
O3 O 0.7883(2) 0.85664(12) 0.2732(3) 0.0639(14) Uani 1 1 d . . . . .
C4 C 0.6944(4) 0.80693(19) 0.1933(3) 0.0564(18) Uani 1 1 d . . . . .
H4 H 0.6802 0.8253 0.1659 0.068 Uiso 1 1 calc R . . . .
F4 F 0.3729(3) 0.9589(2) 0.4560(3) 0.138(3) Uani 1 1 d . . . . .
N4 N 0.5153(2) 0.62496(13) 0.2733(2) 0.0405(12) Uani 1 1 d . . . . .
H4A H 0.5116 0.6013 0.2847 0.049 Uiso 1 1 calc R . . . .
O4 O 0.5808(2) 0.92559(12) 0.2998(3) 0.0627(14) Uani 1 1 d . . . . .
C5 C 0.6753(3) 0.81042(16) 0.2497(3) 0.0429(15) Uani 1 1 d . . . . .
F5 F 0.3634(2) 0.88775(15) 0.4164(2) 0.0839(15) Uani 1 1 d . . . . .
O5 O 0.0995(2) 0.82921(11) 0.2378(2) 0.0534(12) Uani 1 1 d . . . . .
C6 C 0.6922(3) 0.78184(17) 0.2880(3) 0.0436(15) Uani 1 1 d . . . . .
H6 H 0.6772 0.7836 0.3266 0.052 Uiso 1 1 calc R . . . .
F6 F 0.59484(18) 0.61199(10) 0.38314(17) 0.0530(10) Uani 1 1 d . . . . ..
O6 O 0.1288(2) 0.69854(12) 0.2791(2) 0.0613(14) Uani 1 1 d . . . . .
C7 C 0.7300(3) 0.75111(16) 0.2711(3) 0.0409(14) Uani 1 1 d . . . . .
H7 H 0.7398 0.7314 0.2976 0.049 Uiso 1 1 calc R . . . .
F7 F 0.5978(2) 0.54439(13) 0.4369(2) 0.0818(15) Uani 1 1 d . . . . .
O7 O 0.2451(2) 0.62404(12) 0.3114(2) 0.0508(12) Uani 1 1 d . . . . .
C8 C 0.6349(3) 0.84426(16) 0.2690(3) 0.0465(16) Uani 1 1 d . . . . .
F8 F 0.6441(2) 0.48194(12) 0.3806(3) 0.0924(18) Uani 1 1 d . . . . .
O8 O 0.4583(2) 0.55938(12) 0.2958(2) 0.0557(13) Uani 1 1 d . . . . .
C9 C 0.5622(3) 0.83651(17) 0.2716(3) 0.0502(17) Uani 1 1 d . . . . .
F9 F 0.6856(2) 0.48772(11) 0.2697(3) 0.0854(17) Uani 1 1 d . . . . .
C10 C 0.5283(3) 0.80294(18) 0.2578(4) 0.069(2) Uani 1 1 d . . . . .
H10 H 0.5497 0.7804 0.2444 0.083 Uiso 1 1 calc R . . . .
F10 F 0.68134(19) 0.55481(11) 0.2157(2) 0.0634(12) Uani 1 1 d . . . . .
C11 C 0.4592(3) 0.80746(18) 0.2665(4) 0.067(2) Uani 1 1 d . . . . .
H11 H 0.4245 0.7889 0.2611 0.080 Uiso 1 1 calc R . . . .
C12 C 0.4501(3) 0.84506(17) 0.2850(3) 0.0531(18) Uani 1 1 d . . . . .
C13 C 0.3897(3) 0.86556(17) 0.3017(3) 0.0476(16) Uani 1 1 d . . . . .
C14 C 0.3242(3) 0.85070(17) 0.2998(3) 0.0465(15) Uani 1 1 d . . . . .
C15 C 0.2605(3) 0.86822(18) 0.3204(3) 0.0485(16) Uani 1 1 d . . . . .
H15 H 0.2551 0.8931 0.3354 0.058 Uiso 1 1 calc R . . . .
C16 C 0.2116(3) 0.84175(17) 0.3134(3) 0.0485(16) Uani 1 1 d . . . . .
H16 H 0.1646 0.8442 0.3232 0.058 Uiso 1 1 calc R . . . .
C17 C 0.2442(3) 0.80855(16) 0.2879(3) 0.0440(15) Uani 1 1 d . . . . .
C18 C 0.2128(3) 0.77194(16) 0.2749(3) 0.0410(14) Uani 1 1 d . . . . .
C19 C 0.2601(3) 0.73839(16) 0.2757(3) 0.0380(14) Uani 1 1 d . . . . .
C20 C 0.2594(3) 0.71264(16) 0.2304(3) 0.0407(14) Uani 1 1 d . . . . .
H20 H 0.2294 0.7166 0.1988 0.049 Uiso 1 1 calc R . . . .
C21 C 0.3023(3) 0.68116(16) 0.2313(3) 0.0390(13) Uani 1 1 d . . . . .
H21 H 0.3019 0.6639 0.2001 0.047 Uiso 1 1 calc R . . . .
C22 C 0.3454(3) 0.67495(15) 0.2773(3) 0.0345(13) Uani 1 1 d . . . . .
C23 C 0.3469(3) 0.70072(17) 0.3227(3) 0.0429(14) Uani 1 1 d . . . . .
H23 H 0.3764 0.6964 0.3546 0.051 Uiso 1 1 calc R . . . .
C24 C 0.3053(3) 0.73265(17) 0.3212(3) 0.0433(15) Uani 1 1 d . . . . .
H24 H 0.3076 0.7507 0.3514 0.052 Uiso 1 1 calc R . . . .
C25 C 0.3912(3) 0.64075(16) 0.2794(3) 0.0405(14) Uani 1 1 d . . . . .
C26 C 0.4613(3) 0.64969(15) 0.2666(3) 0.0383(13) Uani 1 1 d . . . . .
C27 C 0.4890(3) 0.68419(17) 0.2480(3) 0.0456(16) Uani 1 1 d . . . . .
H27 H 0.4637 0.7065 0.2395 0.055 Uiso 1 1 calc R . . . .
C28 C 0.5591(3) 0.68013(17) 0.2440(3) 0.0453(15) Uani 1 1 d . . . . .
H28 H 0.5908 0.6992 0.2328 0.054 Uiso 1 1 calc R . . . .
C29 C 0.5754(3) 0.64274(15) 0.2597(3) 0.0393(14) Uani 1 1 d . . . . .
C30 C 0.6402(3) 0.62357(15) 0.2683(3) 0.0402(14) Uani 1 1 d . . . . .
C31 C 0.7027(3) 0.63868(16) 0.2534(3) 0.0382(13) Uani 1 1 d . . . . .
C32 C 0.7697(3) 0.62457(16) 0.2699(3) 0.0416(14) Uani 1 1 d . . . . .
H32 H 0.7797 0.6019 0.2902 0.050 Uiso 1 1 calc R . . . .
C33 C 0.8151(3) 0.65050(17) 0.2501(3) 0.0457(16) Uani 1 1 d . . . . .
H33 H 0.8636 0.6496 0.2542 0.055 Uiso 1 1 calc R . . . .
C34 C 0.7755(3) 0.68002(16) 0.2217(3) 0.0401(14) Uani 1 1 d . . . . .
C35 C 0.8547(3) 0.72048(17) 0.1651(3) 0.0456(15) Uani 1 1 d . . . . .
C36 C 0.8978(3) 0.68879(19) 0.1407(3) 0.0470(16) Uani 1 1 d . . . . .
C37 C 0.9583(3) 0.7070(2) 0.1149(3) 0.0566(18) Uani 1 1 d . . . . .
C38 C 1.0149(4) 0.6898(3) 0.0886(4) 0.071(2) Uani 1 1 d . . . . .
H38 H 1.0179 0.6631 0.0839 0.085 Uiso 1 1 calc R . . . .
C39 C 1.0666(4) 0.7140(3) 0.0696(5) 0.095(3) Uani 1 1 d . . . . .
H39 H 1.1060 0.7033 0.0521 0.114 Uiso 1 1 calc R . . . .
C40 C 1.0627(5) 0.7526(3) 0.0751(5) 0.101(4) Uani 1 1 d . . . . .
H40 H 1.0990 0.7679 0.0608 0.121 Uiso 1 1 calc R . . . .
C41 C 1.0072(4) 0.7699(3) 0.1011(4) 0.078(3) Uani 1 1 d . . . . .
H41 H 1.0044 0.7966 0.1049 0.093 Uiso 1 1 calc R . . . .
C42 C 0.9554(4) 0.7460(2) 0.1214(3) 0.061(2) Uani 1 1 d . . . . .
C43 C 0.8912(4) 0.7568(2) 0.1504(3) 0.0535(18) Uani 1 1 d . . . . .
C44 C 0.6686(3) 0.87771(16) 0.2798(3) 0.0456(15) Uani 1 1 d . . . . .
C45 C 0.7454(3) 0.88100(17) 0.2798(3) 0.0487(16) Uani 1 1 d . . . . .
C46 C 0.7616(3) 0.92166(17) 0.2921(3) 0.0472(15) Uani 1 1 d . . . . .
C47 C 0.8237(3) 0.94005(18) 0.2975(3) 0.0538(18) Uani 1 1 d . . . . .
H47 H 0.8656 0.9267 0.2924 0.065 Uiso 1 1 calc R . . . .
C48 C 0.8238(4) 0.97763(19) 0.3101(3) 0.0551(18) Uani 1 1 d . . . . .
H48 H 0.8663 0.9906 0.3130 0.066 Uiso 1 1 calc R . . . .
C49 C 0.7633(4) 0.99759(19) 0.3191(3) 0.0584(19) Uani 1 1 d . . . . .
H49 H 0.7652 1.0238 0.3283 0.070 Uiso 1 1 calc R . . . .
C50 C 0.7005(4) 0.97968(18) 0.3146(3) 0.0572(19) Uani 1 1 d . . . . .
H50 H 0.6588 0.9930 0.3208 0.069 Uiso 1 1 calc R . . . .
C51 C 0.7009(3) 0.94146(17) 0.3006(3) 0.0461(15) Uani 1 1 d . . . . .
C52 C 0.6409(4) 0.91530(19) 0.2943(3) 0.0559(18) Uani 1 1 d . . . . .
C53 C 0.3978(3) 0.90527(19) 0.3233(4) 0.0553(18) Uani 1 1 d . . . . .
C54 C 0.4207(4) 0.93440(19) 0.2892(4) 0.061(2) Uani 1 1 d . . . . .
C55 C 0.4301(4) 0.9713(2) 0.3098(5) 0.081(3) Uani 1 1 d . . . . .
C56 C 0.4128(5) 0.9783(2) 0.3679(6) 0.100(4) Uani 1 1 d . . . . .
C57 C 0.3890(5) 0.9509(3) 0.4014(5) 0.089(3) Uani 1 1 d . . . . .
C58 C 0.3826(4) 0.9146(2) 0.3791(4) 0.067(2) Uani 1 1 d . . . . .
C59 C 0.1444(3) 0.76688(16) 0.2660(3) 0.0432(15) Uani 1 1 d . . . . .
C60 C 0.0909(3) 0.79693(17) 0.2555(3) 0.0465(16) Uani 1 1 d . . . . .
C61 C 0.0241(3) 0.77905(18) 0.2694(3) 0.0475(16) Uani 1 1 d . . . . .
C62 C -0.0403(3) 0.79654(19) 0.2710(3) 0.0564(18) Uani 1 1 d . . . . .
H62 H -0.0463 0.8224 0.2611 0.068 Uiso 1 1 calc R . . . .
C63 C -0.0950(3) 0.7740(2) 0.2879(4) 0.060(2) Uani 1 1 d . . . . .
H63 H -0.1393 0.7851 0.2906 0.072 Uiso 1 1 calc R . . . .
C64 C -0.0870(3) 0.7361(2) 0.3008(3) 0.0564(19) Uani 1 1 d . . . . .
H64 H -0.1256 0.7217 0.3123 0.068 Uiso 1 1 calc R . . . .
C65 C -0.0222(3) 0.7185(2) 0.2970(3) 0.0533(17) Uani 1 1 d . . . . .
H65 H -0.0163 0.6924 0.3054 0.064 Uiso 1 1 calc R . . . .
C66 C 0.0330(3) 0.74121(18) 0.2803(3) 0.0477(16) Uani 1 1 d . . . . .
C67 C 0.1063(3) 0.73078(17) 0.2746(3) 0.0488(17) Uani 1 1 d . . . . .
C68 C 0.3639(3) 0.60615(16) 0.2934(3) 0.0414(14) Uani 1 1 d . . . . .
C69 C 0.2896(3) 0.59978(18) 0.3076(3) 0.0469(16) Uani 1 1 d . . . . .
C70 C 0.2792(3) 0.55891(18) 0.3178(3) 0.0463(15) Uani 1 1 d . . . . .
C71 C 0.2220(3) 0.53929(19) 0.3335(3) 0.0521(17) Uani 1 1 d . . . . .
H71 H 0.1796 0.5521 0.3382 0.062 Uiso 1 1 calc R . . . .
C72 C 0.2262(4) 0.50084(19) 0.3425(3) 0.0567(19) Uani 1 1 d . . . . .
H72 H 0.1865 0.4869 0.3528 0.068 Uiso 1 1 calc R . . . .
C73 C 0.2892(4) 0.4824(2) 0.3365(4) 0.070(2) Uani 1 1 d . . . . .
H73 H 0.2914 0.4558 0.3428 0.083 Uiso 1 1 calc R . . . .
C74 C 0.3492(4) 0.50181(18) 0.3214(4) 0.059(2) Uani 1 1 d . . . . .
H74 H 0.3919 0.4892 0.3177 0.071 Uiso 1 1 calc R . . . .
C75 C 0.3427(3) 0.54034(17) 0.3123(3) 0.0485(16) Uani 1 1 d . . . . .
C76 C 0.3981(3) 0.56799(16) 0.2994(3) 0.0469(16) Uani 1 1 d . . . . .
C77 C 0.6388(3) 0.58597(17) 0.2981(3) 0.0472(17) Uani 1 1 d . . . . .
C78 C 0.6163(3) 0.58163(17) 0.3528(3) 0.0496(17) Uani 1 1 d . . . . .
C79 C 0.6184(3) 0.5468(2) 0.3817(4) 0.061(2) Uani 1 1 d . . . . .
C80 C 0.6419(4) 0.51538(19) 0.3530(5) 0.068(2) Uani 1 1 d . . . . .
C81 C 0.6629(3) 0.51851(18) 0.2981(4) 0.063(2) Uani 1 1 d . . . . .
C82 C 0.6619(3) 0.55311(17) 0.2697(4) 0.0544(19) Uani 1 1 d . . . . .
N5 N 0.1417(2) 0.84956(12) 0.4414(2) 0.0389(12) Uani 1 1 d . . . . .
N6 N 0.2068(2) 0.73346(12) 0.4582(2) 0.0360(11) Uani 1 1 d . . . . .
H6A H 0.2478 0.7276 0.4713 0.043 Uiso 1 1 calc R . . . .
N7 N -0.1413(2) 0.64353(12) 0.4028(2) 0.0371(11) Uani 1 1 d . . . . .
N8 N -0.2110(2) 0.75794(12) 0.4336(2) 0.0406(12) Uani 1 1 d . . . . .
H8 H -0.2552 0.7628 0.4315 0.049 Uiso 1 1 calc R . . . .
O9 O -0.1932(2) 0.54228(11) 0.3204(2) 0.0480(11) Uani 1 1 d . . . . .
O10 O 0.0441(2) 0.53200(12) 0.3656(2) 0.0560(13) Uani 1 1 d . . . . .
F11 F 0.3515(2) 0.80778(13) 0.4194(2) 0.0743(14) Uani 1 1 d . . . . .
O11 O 0.1871(2) 0.58349(11) 0.4474(2) 0.0495(11) Uani 1 1 d . . . . .
F12 F 0.4712(2) 0.79189(15) 0.4719(3) 0.0976(19) Uani 1 1 d . . . . .
O12 O 0.3211(2) 0.69514(11) 0.4677(2) 0.0474(11) Uani 1 1 d . . . . .
F13 F 0.4722(2) 0.76621(15) 0.5820(2) 0.0848(15) Uani 1 1 d . . . . .
O13 O 0.2160(2) 0.94719(11) 0.3789(2) 0.0541(13) Uani 1 1 d . . . . .
F14 F 0.3520(3) 0.75468(17) 0.6380(2) 0.0908(17) Uani 1 1 d . . . . .
O14 O -0.0254(2) 0.96046(12) 0.3648(2) 0.0541(12) Uani 1 1 d . . . . .
F15 F 0.2324(2) 0.77217(14) 0.58604(19) 0.0721(13) Uani 1 1 d . . . . .
O15 O -0.1961(2) 0.90940(12) 0.4314(2) 0.0598(14) Uani 1 1 d . . . . .
F16 F -0.2708(2) 0.70968(19) 0.5432(2) 0.0961(18) Uani 1 1 d . . . . .
O16 O -0.3270(2) 0.79561(12) 0.4298(2) 0.0499(11) Uani 1 1 d . . . . .
F17 F -0.4027(2) 0.72057(19) 0.5725(2) 0.102(2) Uani 1 1 d . . . . .
F18 F -0.50283(19) 0.71396(12) 0.49222(19) 0.0641(11) Uani 1 1 d . . . .. .
F19 F -0.47023(19) 0.69784(13) 0.38334(18) 0.0643(11) Uani 1 1 d . . . .. .
F20 F -0.33782(17) 0.68673(11) 0.35350(16) 0.0530(9) Uani 1 1 d . . . . ..
C83 C 0.0831(3) 0.90720(15) 0.4166(3) 0.0408(14) Uani 1 1 d . . . . .
C84 C 0.0161(3) 0.88724(15) 0.4208(3) 0.0391(14) Uani 1 1 d . . . . .
C85 C -0.0089(3) 0.87664(17) 0.4744(3) 0.0489(16) Uani 1 1 d . . . . .
H85 H 0.0165 0.8828 0.5080 0.059 Uiso 1 1 calc R . . . .
C86 C -0.0706(3) 0.85716(18) 0.4792(3) 0.0499(16) Uani 1 1 d . . . . .
H86 H -0.0874 0.8501 0.5159 0.060 Uiso 1 1 calc R . . . .
C87 C -0.1075(3) 0.84811(16) 0.4302(3) 0.0433(15) Uani 1 1 d . . . . .
C88 C -0.0834(3) 0.85891(16) 0.3772(3) 0.0492(17) Uani 1 1 d . . . . .
H88 H -0.1091 0.8529 0.3437 0.059 Uiso 1 1 calc R . . . .
C89 C -0.0220(3) 0.87845(16) 0.3723(3) 0.0474(16) Uani 1 1 d . . . . .
H89 H -0.0060 0.8858 0.3356 0.057 Uiso 1 1 calc R . . . .
C90 C -0.1725(3) 0.82500(16) 0.4332(3) 0.0420(15) Uani 1 1 d . . . . .
C91 C -0.1601(3) 0.78529(17) 0.4360(3) 0.0460(16) Uani 1 1 d . . . . .
C92 C -0.0971(3) 0.76544(16) 0.4404(3) 0.0486(17) Uani 1 1 d . . . . .
H92 H -0.0528 0.7766 0.4435 0.058 Uiso 1 1 calc R . . . .
C93 C -0.1112(3) 0.72700(17) 0.4396(3) 0.0473(16) Uani 1 1 d . . . . .
H93 H -0.0784 0.7071 0.4418 0.057 Uiso 1 1 calc R . . . .
C94 C -0.1832(3) 0.72264(16) 0.4347(3) 0.0403(14) Uani 1 1 d . . . . .
C95 C -0.2271(3) 0.68999(16) 0.4334(3) 0.0403(14) Uani 1 1 d . . . . .
C96 C -0.2071(3) 0.65405(16) 0.4222(3) 0.0400(14) Uani 1 1 d . . . . .
C97 C -0.2479(3) 0.61927(17) 0.4300(3) 0.0439(15) Uani 1 1 d . . . . .
H97 H -0.2942 0.6180 0.4423 0.053 Uiso 1 1 calc R . . . .
C98 C -0.2077(3) 0.58978(16) 0.4165(3) 0.0400(14) Uani 1 1 d . . . . .
H98 H -0.2192 0.5636 0.4180 0.048 Uiso 1 1 calc R . . . .
C99 C -0.1418(3) 0.60648(16) 0.3988(3) 0.0407(14) Uani 1 1 d . . . . .
C100 C -0.0781(3) 0.58594(15) 0.3820(3) 0.0378(13) Uani 1 1 d . . . . .
C101 C -0.0138(3) 0.60695(15) 0.3976(3) 0.0375(14) Uani 1 1 d . . . . .
C102 C 0.0356(3) 0.61333(15) 0.3566(3) 0.0387(14) Uani 1 1 d . . . . .
H102 H 0.0293 0.6041 0.3187 0.046 Uiso 1 1 calc R . . . .
C103 C 0.0946(3) 0.63318(15) 0.3709(3) 0.0404(14) Uani 1 1 d . . . . .
H103 H 0.1282 0.6378 0.3425 0.049 Uiso 1 1 calc R . . . .
C104 C 0.1047(3) 0.64605(15) 0.4250(3) 0.0371(13) Uani 1 1 d . . . . .
C105 C 0.0546(3) 0.64050(17) 0.4661(3) 0.0418(14) Uani 1 1 d . . . . .
H105 H 0.0612 0.6500 0.5039 0.050 Uiso 1 1 calc R . . . .
C106 C -0.0047(3) 0.62134(17) 0.4524(3) 0.0427(15) Uani 1 1 d . . . . .
H106 H -0.0393 0.6180 0.4804 0.051 Uiso 1 1 calc R . . . .
C107 C 0.1692(3) 0.66798(15) 0.4398(3) 0.0381(13) Uani 1 1 d . . . . .
C108 C 0.1593(3) 0.70791(16) 0.4407(3) 0.0391(14) Uani 1 1 d . . . . .
C109 C 0.1009(3) 0.72877(15) 0.4225(3) 0.0427(15) Uani 1 1 d . . . . .
H109 H 0.0594 0.7183 0.4081 0.051 Uiso 1 1 calc R . . . .
C110 C 0.1149(3) 0.76678(16) 0.4295(3) 0.0441(15) Uani 1 1 d . . . . .
H110 H 0.0851 0.7872 0.4204 0.053 Uiso 1 1 calc R . . . .
C111 C 0.1821(3) 0.76971(15) 0.4527(3) 0.0381(14) Uani 1 1 d . . . . .
C112 C 0.2211(3) 0.80122(15) 0.4736(3) 0.0360(13) Uani 1 1 d . . . . .
C113 C 0.2020(3) 0.83843(15) 0.4695(3) 0.0364(13) Uani 1 1 d . . . . .
C114 C 0.2372(3) 0.87145(16) 0.4915(3) 0.0441(15) Uani 1 1 d . . . . .
H114 H 0.2787 0.8718 0.5129 0.053 Uiso 1 1 calc R . . . .
C115 C 0.1994(3) 0.90160(17) 0.4755(3) 0.0446(15) Uani 1 1 d . . . . .
H115 H 0.2092 0.9275 0.4831 0.054 Uiso 1 1 calc R . . . .
C116 C 0.1403(3) 0.88664(15) 0.4444(3) 0.0409(15) Uani 1 1 d . . . . .
C117 C 0.0914(3) 0.94081(15) 0.3883(3) 0.0424(15) Uani 1 1 d . . . . .
C118 C 0.1575(3) 0.96026(16) 0.3766(3) 0.0468(16) Uani 1 1 d . . . . .
C119 C 0.1408(3) 0.99891(16) 0.3578(3) 0.0465(16) Uani 1 1 d . . . . .
C120 C 0.1850(4) 1.02932(18) 0.3487(3) 0.060(2) Uani 1 1 d . . . . .
H120 H 0.2331 1.0270 0.3542 0.073 Uiso 1 1 calc R . . . .
C121 C 0.1551(4) 1.0633(2) 0.3312(4) 0.077(3) Uani 1 1 d . . . . .
H121 H 0.1835 1.0848 0.3248 0.093 Uiso 1 1 calc R . . . .
C122 C 0.0851(4) 1.0665(2) 0.3230(4) 0.070(2) Uani 1 1 d . . . . .
H122 H 0.0667 1.0900 0.3102 0.084 Uiso 1 1 calc R . . . .
C123 C 0.0409(4) 1.03632(19) 0.3329(3) 0.0576(19) Uani 1 1 d . . . . .
H123 H -0.0073 1.0387 0.3276 0.069 Uiso 1 1 calc R . . . .
C124 C 0.0703(3) 1.00257(16) 0.3508(3) 0.0452(15) Uani 1 1 d . . . . .
C125 C 0.0366(3) 0.96640(16) 0.3673(3) 0.0441(15) Uani 1 1 d . . . . .
C126 C -0.2352(3) 0.84349(17) 0.4318(3) 0.0434(15) Uani 1 1 d . . . . .
C127 C -0.2414(3) 0.88635(17) 0.4331(3) 0.0490(16) Uani 1 1 d . . . . .
C128 C -0.3165(3) 0.89503(18) 0.4368(3) 0.0504(17) Uani 1 1 d . . . . .
C129 C -0.3494(3) 0.92962(19) 0.4420(4) 0.060(2) Uani 1 1 d . . . . .
H129 H -0.3241 0.9527 0.4425 0.072 Uiso 1 1 calc R . . . .
C130 C -0.4188(4) 0.9296(2) 0.4462(4) 0.076(3) Uani 1 1 d . . . . .
H130 H -0.4421 0.9531 0.4504 0.091 Uiso 1 1 calc R . . . .
C131 C -0.4570(4) 0.8963(2) 0.4445(4) 0.080(3) Uani 1 1 d . . . . .
H131 H -0.5055 0.8972 0.4477 0.095 Uiso 1 1 calc R . . . .
C132 C -0.4236(4) 0.8617(2) 0.4382(4) 0.069(2) Uani 1 1 d . . . . .
H132 H -0.4487 0.8386 0.4362 0.083 Uiso 1 1 calc R . . . .
C133 C -0.3535(3) 0.86166(19) 0.4350(3) 0.0520(17) Uani 1 1 d . . . . .
C134 C -0.3059(3) 0.82868(18) 0.4318(3) 0.0452(15) Uani 1 1 d . . . . .
C135 C -0.3007(3) 0.69677(15) 0.4487(3) 0.0382(13) Uani 1 1 d . . . . .
C136 C -0.3199(3) 0.7068(2) 0.5031(3) 0.0559(19) Uani 1 1 d . . . . .
C137 C -0.3861(4) 0.7118(2) 0.5186(3) 0.064(2) Uani 1 1 d . . . . .
C138 C -0.4380(3) 0.70907(18) 0.4778(3) 0.0449(16) Uani 1 1 d . . . . .
C139 C -0.4202(3) 0.70093(17) 0.4233(3) 0.0439(15) Uani 1 1 d . . . . .
C140 C -0.3523(3) 0.69485(16) 0.4081(3) 0.0401(14) Uani 1 1 d . . . . .
C141 C -0.0764(3) 0.55191(15) 0.3552(3) 0.0388(14) Uani 1 1 d . . . . .
C142 C -0.1342(3) 0.53124(15) 0.3268(3) 0.0422(15) Uani 1 1 d . . . . .
C143 C -0.1077(3) 0.49404(16) 0.3068(3) 0.0441(15) Uani 1 1 d . . . . .
C144 C -0.1422(3) 0.46474(16) 0.2806(3) 0.0485(16) Uani 1 1 d . . . . .
H144 H -0.1900 0.4663 0.2728 0.058 Uiso 1 1 calc R . . . .
C145 C -0.1043(4) 0.43242(17) 0.2658(3) 0.0520(17) Uani 1 1 d . . . . .
H145 H -0.1265 0.4117 0.2475 0.062 Uiso 1 1 calc R . . . .
C146 C -0.0344(4) 0.4306(2) 0.2777(4) 0.061(2) Uani 1 1 d . . . . .
H146 H -0.0097 0.4083 0.2682 0.073 Uiso 1 1 calc R . . . .
C147 C -0.0006(3) 0.46014(17) 0.3025(3) 0.0529(18) Uani 1 1 d . . . . .
H147 H 0.0475 0.4590 0.3090 0.064 Uiso 1 1 calc R . . . .
C148 C -0.0384(3) 0.49210(17) 0.3183(3) 0.0468(16) Uani 1 1 d . . . . .
C149 C -0.0137(3) 0.52702(16) 0.3475(3) 0.0452(15) Uani 1 1 d . . . . .
C150 C 0.2294(3) 0.64882(15) 0.4504(3) 0.0397(14) Uani 1 1 d . . . . .
C151 C 0.2998(3) 0.66281(16) 0.4591(3) 0.0411(14) Uani 1 1 d . . . . .
C152 C 0.3459(3) 0.62927(17) 0.4575(3) 0.0453(15) Uani 1 1 d . . . . .
C153 C 0.4164(3) 0.62859(19) 0.4589(4) 0.059(2) Uani 1 1 d . . . . .
H153 H 0.4423 0.6514 0.4608 0.071 Uiso 1 1 calc R . . . .
C154 C 0.4486(4) 0.5932(2) 0.4575(4) 0.068(2) Uani 1 1 d . . . . .
H154 H 0.4973 0.5920 0.4581 0.082 Uiso 1 1 calc R . . . .
C155 C 0.4108(3) 0.5599(2) 0.4550(4) 0.064(2) Uani 1 1 d . . . . .
H155 H 0.4336 0.5361 0.4546 0.077 Uiso 1 1 calc R . . . .
C156 C 0.3396(3) 0.56129(17) 0.4533(3) 0.0497(17) Uani 1 1 d . . . . .
H156 H 0.3132 0.5387 0.4518 0.060 Uiso 1 1 calc R . . . .
C157 C 0.3084(3) 0.59636(18) 0.4538(3) 0.0442(15) Uani 1 1 d . . . . .
C158 C 0.2333(3) 0.60616(16) 0.4502(3) 0.0391(13) Uani 1 1 d . . . . .
C159 C 0.2887(3) 0.79200(16) 0.5015(3) 0.0387(14) Uani 1 1 d . . . . .
C160 C 0.2914(3) 0.77766(19) 0.5572(3) 0.0530(17) Uani 1 1 d . . . . .
C161 C 0.3517(4) 0.7689(2) 0.5844(3) 0.062(2) Uani 1 1 d . . . . .
C162 C 0.4131(3) 0.7747(2) 0.5555(4) 0.060(2) Uani 1 1 d . . . . .
C163 C 0.4125(3) 0.7874(2) 0.5007(4) 0.062(2) Uani 1 1 d . . . . .
C164 C 0.3500(3) 0.79580(18) 0.4742(3) 0.0495(17) Uani 1 1 d . . . . .
Cl4 Cl 0.2285(3) 0.68198(11) 0.6170(2) 0.1665(17) Uani 1 1 d . . . . .
Cl5 Cl 0.1514(2) 0.61512(11) 0.59697(16) 0.1354(12) Uani 1 1 d . . . . ..
Cl6 Cl 0.2768(2) 0.60971(13) 0.6578(2) 0.1678(17) Uani 1 1 d . . . . .
C168 C 0.2070(6) 0.6380(3) 0.6421(6) 0.107(4) Uani 1 1 d . . . . .
H168 H 0.1820 0.6420 0.6790 0.128 Uiso 1 1 calc R . . . .
Cl10 Cl -0.10680(10) 1.03163(5) 0.43385(9) 0.0666(5) Uani 1 1 d . . . . ..
Cl11 Cl -0.07320(13) 0.96844(7) 0.50838(10) 0.0855(7) Uani 1 1 d . . . .. .
Cl12 Cl -0.21305(10) 0.99296(5) 0.49642(10) 0.0693(6) Uani 1 1 d . . . .. .
C165 C -0.1335(4) 0.9868(2) 0.4609(4) 0.0600(19) Uani 1 1 d . . . . .
H165 H -0.1398 0.9688 0.4283 0.072 Uiso 1 1 calc R . . . .
Cl1 Cl 0.20540(14) 0.51497(6) 0.54459(12) 0.0929(8) Uani 1 1 d . . . . ..
Cl2 Cl 0.06203(13) 0.53058(6) 0.53523(11) 0.0872(7) Uani 1 1 d . . . . ..
Cl3 Cl 0.11987(13) 0.46558(6) 0.47506(10) 0.0813(6) Uani 1 1 d . . . . ..
C166 C 0.1332(5) 0.5122(2) 0.4989(4) 0.076(2) Uani 1 1 d . . . . .
H166 H 0.1420 0.5285 0.4646 0.091 Uiso 1 1 calc R . . . .
Cl7 Cl 0.04332(12) 0.64046(7) 0.20228(12) 0.0915(7) Uani 1 1 d . . . . ..
Cl8 Cl 0.16894(13) 0.63414(9) 0.13425(11) 0.0973(8) Uani 1 1 d . . . . ..
Cl9 Cl 0.13381(13) 0.57933(6) 0.22076(11) 0.0829(6) Uani 1 1 d . . . . ..
C167 C 0.1325(4) 0.6271(2) 0.2015(4) 0.066(2) Uani 1 1 d . . . . .
H167 H 0.1582 0.6423 0.2308 0.079 Uiso 1 1 calc R . . . .


_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 1.487(8) . ?
C1 C34 1.465(8) . ?
C1 C35 1.351(8) . ?
F1 C54 1.317(10) . ?
N1 C31 1.382(7) . ?
N1 C34 1.338(7) . ?
O1 C36 1.206(8) . ?
C2 C3 1.368(9) . ?
C2 C7 1.407(9) . ?
F2 C55 1.310(11) . ?
N2 H2 0.8800 . ?
N2 C9 1.360(7) . ?
N2 C12 1.366(8) . ?
O2 C43 1.209(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(9) . ?
F3 C56 1.343(10) . ?
N3 C14 1.406(8) . ?
N3 C17 1.320(8) . ?
O3 C45 1.210(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(10) . ?
F4 C57 1.343(12) . ?
N4 H4A 0.8800 . ?
N4 C26 1.375(7) . ?
N4 C29 1.369(7) . ?
O4 C52 1.235(8) . ?
C5 C6 1.386(9) . ?
C5 C8 1.501(8) . ?
F5 C58 1.341(10) . ?
O5 C60 1.223(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.370(8) . ?
F6 C78 1.352(7) . ?
O6 C67 1.223(7) . ?
C7 H7 0.9500 . ?
F7 C79 1.354(9) . ?
O7 C69 1.222(7) . ?
C8 C9 1.445(9) . ?
C8 C44 1.374(8) . ?
F8 C80 1.344(9) . ?
O8 C76 1.215(7) . ?
C9 C10 1.393(9) . ?
F9 C81 1.348(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(9) . ?
F10 C82 1.320(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.407(9) . ?
C12 C13 1.437(8) . ?
C13 C14 1.381(9) . ?
C13 C53 1.498(9) . ?
C14 C15 1.468(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.344(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.460(8) . ?
C17 C18 1.461(8) . ?
C18 C19 1.501(8) . ?
C18 C59 1.360(8) . ?
C19 C20 1.393(9) . ?
C19 C24 1.391(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(9) . ?
C22 C23 1.396(8) . ?
C22 C25 1.501(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.436(8) . ?
C25 C68 1.373(8) . ?
C26 C27 1.401(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.405(8) . ?
C29 C30 1.446(8) . ?
C30 C31 1.375(8) . ?
C30 C77 1.499(9) . ?
C31 C32 1.449(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.355(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.455(9) . ?
C35 C36 1.511(8) . ?
C35 C43 1.506(9) . ?
C36 C37 1.474(9) . ?
C37 C38 1.404(9) . ?
C37 C42 1.385(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.393(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.370(14) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(13) . ?
C41 H41 0.9500 . ?
C41 C42 1.401(10) . ?
C42 C43 1.476(9) . ?
C44 C45 1.502(9) . ?
C44 C52 1.472(9) . ?
C45 C46 1.496(9) . ?
C46 C47 1.379(9) . ?
C46 C51 1.389(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.359(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.390(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.383(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(9) . ?
C51 C52 1.497(9) . ?
C53 C54 1.375(10) . ?
C53 C58 1.375(11) . ?
C54 C55 1.398(11) . ?
C55 C56 1.421(16) . ?
C56 C57 1.328(16) . ?
C57 C58 1.387(12) . ?
C59 C60 1.507(8) . ?
C59 C67 1.488(8) . ?
C60 C61 1.486(8) . ?
C61 C62 1.400(9) . ?
C61 C66 1.370(9) . ?
C62 H62 0.9500 . ?
C62 C63 1.388(9) . ?
C63 H63 0.9500 . ?
C63 C64 1.380(10) . ?
C64 H64 0.9500 . ?
C64 C65 1.411(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.398(9) . ?
C66 C67 1.484(8) . ?
C68 C69 1.504(8) . ?
C68 C76 1.509(8) . ?
C69 C70 1.476(9) . ?
C70 C71 1.364(9) . ?
C70 C75 1.406(9) . ?
C71 H71 0.9500 . ?
C71 C72 1.375(9) . ?
C72 H72 0.9500 . ?
C72 C73 1.397(11) . ?
C73 H73 0.9500 . ?
C73 C74 1.402(10) . ?
C74 H74 0.9500 . ?
C74 C75 1.381(9) . ?
C75 C76 1.488(8) . ?
C77 C78 1.359(10) . ?
C77 C82 1.410(9) . ?
C78 C79 1.401(9) . ?
C79 C80 1.375(11) . ?
C80 C81 1.352(12) . ?
C81 C82 1.389(10) . ?
N5 C113 1.401(8) . ?
N5 C116 1.310(7) . ?
N6 H6A 0.8800 . ?
N6 C108 1.353(7) . ?
N6 C111 1.372(7) . ?
N7 C96 1.412(7) . ?
N7 C99 1.311(7) . ?
N8 H8 0.8800 . ?
N8 C91 1.385(7) . ?
N8 C94 1.359(7) . ?
O9 C142 1.223(7) . ?
O10 C149 1.215(8) . ?
F11 C164 1.347(8) . ?
O11 C158 1.206(7) . ?
F12 C163 1.340(8) . ?
O12 C151 1.230(7) . ?
F13 C162 1.338(8) . ?
O13 C118 1.233(8) . ?
F14 C161 1.347(9) . ?
O14 C125 1.228(7) . ?
F15 C160 1.349(8) . ?
O15 C127 1.202(7) . ?
F16 C136 1.340(8) . ?
O16 C134 1.239(7) . ?
F17 C137 1.336(8) . ?
F18 C138 1.321(6) . ?
F19 C139 1.350(8) . ?
F20 C140 1.338(7) . ?
C83 C84 1.487(8) . ?
C83 C116 1.479(9) . ?
C83 C117 1.368(8) . ?
C84 C85 1.395(9) . ?
C84 C89 1.387(9) . ?
C85 H85 0.9500 . ?
C85 C86 1.391(8) . ?
C86 H86 0.9500 . ?
C86 C87 1.385(10) . ?
C87 C88 1.380(9) . ?
C87 C90 1.509(7) . ?
C88 H88 0.9500 . ?
C88 C89 1.387(8) . ?
C89 H89 0.9500 . ?
C90 C91 1.423(8) . ?
C90 C126 1.386(8) . ?
C91 C92 1.417(9) . ?
C92 H92 0.9500 . ?
C92 C93 1.384(8) . ?
C93 H93 0.9500 . ?
C93 C94 1.416(8) . ?
C94 C95 1.436(8) . ?
C95 C96 1.352(8) . ?
C95 C135 1.500(7) . ?
C96 C97 1.475(8) . ?
C97 H97 0.9500 . ?
C97 C98 1.341(8) . ?
C98 H98 0.9500 . ?
C98 C99 1.474(7) . ?
C99 C100 1.491(8) . ?
C100 C101 1.501(8) . ?
C100 C141 1.355(8) . ?
C101 C102 1.380(8) . ?
C101 C106 1.385(9) . ?
C102 H102 0.9500 . ?
C102 C103 1.385(8) . ?
C103 H103 0.9500 . ?
C103 C104 1.355(9) . ?
C104 C105 1.387(8) . ?
C104 C107 1.515(8) . ?
C105 H105 0.9500 . ?
C105 C106 1.375(8) . ?
C106 H106 0.9500 . ?
C107 C108 1.422(8) . ?
C107 C150 1.376(8) . ?
C108 C109 1.419(8) . ?
C109 H109 0.9500 . ?
C109 C110 1.378(8) . ?
C110 H110 0.9500 . ?
C110 C111 1.420(8) . ?
C111 C112 1.431(8) . ?
C112 C113 1.368(8) . ?
C112 C159 1.503(8) . ?
C113 C114 1.444(8) . ?
C114 H114 0.9500 . ?
C114 C115 1.345(9) . ?
C115 H115 0.9500 . ?
C115 C116 1.457(9) . ?
C117 C118 1.487(8) . ?
C117 C125 1.480(9) . ?
C118 C119 1.469(8) . ?
C119 C120 1.393(8) . ?
C119 C124 1.391(9) . ?
C120 H120 0.9500 . ?
C120 C121 1.394(10) . ?
C121 H121 0.9500 . ?
C121 C122 1.383(11) . ?
C122 H122 0.9500 . ?
C122 C123 1.390(10) . ?
C123 H123 0.9500 . ?
C123 C124 1.385(9) . ?
C124 C125 1.486(8) . ?
C126 C127 1.517(8) . ?
C126 C134 1.474(8) . ?
C127 C128 1.500(9) . ?
C128 C129 1.383(9) . ?
C128 C133 1.381(9) . ?
C129 H129 0.9500 . ?
C129 C130 1.359(10) . ?
C130 H130 0.9500 . ?
C130 C131 1.390(11) . ?
C131 H131 0.9500 . ?
C131 C132 1.393(11) . ?
C132 H132 0.9500 . ?
C132 C133 1.369(9) . ?
C133 C134 1.490(9) . ?
C135 C136 1.372(9) . ?
C135 C140 1.381(9) . ?
C136 C137 1.354(9) . ?
C137 C138 1.390(10) . ?
C138 C139 1.350(9) . ?
C139 C140 1.388(8) . ?
C141 C142 1.494(9) . ?
C141 C149 1.517(8) . ?
C142 C143 1.486(8) . ?
C143 C144 1.375(9) . ?
C143 C148 1.379(9) . ?
C144 H144 0.9500 . ?
C144 C145 1.403(8) . ?
C145 H145 0.9500 . ?
C145 C146 1.393(10) . ?
C146 H146 0.9500 . ?
C146 C147 1.362(10) . ?
C147 H147 0.9500 . ?
C147 C148 1.397(8) . ?
C148 C149 1.487(9) . ?
C150 C151 1.473(8) . ?
C150 C158 1.507(8) . ?
C151 C152 1.486(8) . ?
C152 C153 1.376(9) . ?
C152 C157 1.375(9) . ?
C153 H153 0.9500 . ?
C153 C154 1.398(10) . ?
C154 H154 0.9500 . ?
C154 C155 1.390(11) . ?
C155 H155 0.9500 . ?
C155 C156 1.389(9) . ?
C156 H156 0.9500 . ?
C156 C157 1.380(8) . ?
C157 C158 1.506(8) . ?
C159 C160 1.395(10) . ?
C159 C164 1.364(8) . ?
C160 C161 1.368(10) . ?
C161 C162 1.393(11) . ?
C162 C163 1.355(12) . ?
C163 C164 1.396(10) . ?
Cl4 C168 1.712(11) . ?
Cl5 C168 1.710(12) . ?
Cl6 C168 1.726(12) . ?
C168 H168 1.0000 . ?
Cl10 C165 1.781(7) . ?
Cl11 C165 1.737(8) . ?
Cl12 C165 1.775(7) . ?
C165 H165 1.0000 . ?
Cl1 C166 1.765(10) . ?
Cl2 C166 1.755(9) . ?
Cl3 C166 1.755(8) . ?
C166 H166 1.0000 . ?
Cl7 C167 1.802(8) . ?
Cl8 C167 1.744(9) . ?
Cl9 C167 1.745(8) . ?
C167 H167 1.0000 . ?

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
C34 C1 C2 113.4(5) . . ?
C35 C1 C2 122.5(6) . . ?
C35 C1 C34 124.0(5) . . ?
C34 N1 C31 105.8(5) . . ?
C3 C2 C1 122.1(6) . . ?
C3 C2 C7 118.4(5) . . ?
C7 C2 C1 119.5(6) . . ?
C9 N2 H2 125.1 . . ?
C9 N2 C12 109.8(5) . . ?
C12 N2 H2 125.1 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.5(7) . . ?
C4 C3 H3 119.3 . . ?
C17 N3 C14 105.5(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 H4 120.2 . . ?
C26 N4 H4A 125.1 . . ?
C29 N4 H4A 125.1 . . ?
C29 N4 C26 109.8(5) . . ?
C4 C5 C6 119.2(5) . . ?
C4 C5 C8 120.3(6) . . ?
C6 C5 C8 120.5(6) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.1(6) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 119.9(6) . . ?
C6 C7 H7 120.0 . . ?
C9 C8 C5 112.3(5) . . ?
C44 C8 C5 119.1(5) . . ?
C44 C8 C9 128.6(5) . . ?
N2 C9 C8 125.3(6) . . ?
N2 C9 C10 106.7(5) . . ?
C10 C9 C8 127.9(6) . . ?
C9 C10 H10 125.3 . . ?
C11 C10 C9 109.4(6) . . ?
C11 C10 H10 125.3 . . ?
C10 C11 H11 126.8 . . ?
C10 C11 C12 106.3(6) . . ?
C12 C11 H11 126.8 . . ?
N2 C12 C11 107.8(5) . . ?
N2 C12 C13 120.6(6) . . ?
C11 C12 C13 131.5(6) . . ?
C12 C13 C53 118.4(5) . . ?
C14 C13 C12 124.0(6) . . ?
C14 C13 C53 117.5(5) . . ?
N3 C14 C15 109.8(5) . . ?
C13 C14 N3 122.3(5) . . ?
C13 C14 C15 127.8(6) . . ?
C14 C15 H15 127.2 . . ?
C16 C15 C14 105.6(5) . . ?
C16 C15 H15 127.2 . . ?
C15 C16 H16 126.4 . . ?
C15 C16 C17 107.2(5) . . ?
C17 C16 H16 126.4 . . ?
N3 C17 C16 111.9(5) . . ?
N3 C17 C18 120.3(5) . . ?
C16 C17 C18 127.6(5) . . ?
C17 C18 C19 115.9(5) . . ?
C59 C18 C17 123.9(5) . . ?
C59 C18 C19 120.0(5) . . ?
C20 C19 C18 120.0(6) . . ?
C24 C19 C18 120.7(6) . . ?
C24 C19 C20 119.2(5) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(6) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(6) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 119.9(5) . . ?
C21 C22 C25 120.9(5) . . ?
C23 C22 C25 119.2(6) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(6) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.3(6) . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C22 112.6(5) . . ?
C68 C25 C22 119.4(5) . . ?
C68 C25 C26 128.0(5) . . ?
N4 C26 C25 124.4(5) . . ?
N4 C26 C27 107.0(5) . . ?
C27 C26 C25 128.5(5) . . ?
C26 C27 H27 125.9 . . ?
C28 C27 C26 108.3(5) . . ?
C28 C27 H27 125.9 . . ?
C27 C28 H28 126.2 . . ?
C27 C28 C29 107.7(5) . . ?
C29 C28 H28 126.2 . . ?
N4 C29 C28 107.3(5) . . ?
N4 C29 C30 120.2(5) . . ?
C28 C29 C30 132.2(5) . . ?
C29 C30 C77 117.3(5) . . ?
C31 C30 C29 123.9(5) . . ?
C31 C30 C77 118.7(5) . . ?
N1 C31 C32 110.7(5) . . ?
C30 C31 N1 122.2(5) . . ?
C30 C31 C32 126.7(5) . . ?
C31 C32 H32 127.2 . . ?
C33 C32 C31 105.5(5) . . ?
C33 C32 H32 127.2 . . ?
C32 C33 H33 126.5 . . ?
C32 C33 C34 107.0(5) . . ?
C34 C33 H33 126.5 . . ?
N1 C34 C1 118.7(5) . . ?
N1 C34 C33 111.0(5) . . ?
C33 C34 C1 130.0(6) . . ?
C1 C35 C36 125.9(6) . . ?
C1 C35 C43 127.7(6) . . ?
C43 C35 C36 106.2(5) . . ?
O1 C36 C35 127.3(5) . . ?
O1 C36 C37 126.4(6) . . ?
C37 C36 C35 106.2(6) . . ?
C38 C37 C36 128.6(7) . . ?
C42 C37 C36 110.8(6) . . ?
C42 C37 C38 120.5(7) . . ?
C37 C38 H38 121.7 . . ?
C39 C38 C37 116.5(8) . . ?
C39 C38 H38 121.7 . . ?
C38 C39 H39 118.7 . . ?
C40 C39 C38 122.6(8) . . ?
C40 C39 H39 118.7 . . ?
C39 C40 H40 119.3 . . ?
C39 C40 C41 121.4(7) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 H41 121.6 . . ?
C40 C41 C42 116.8(8) . . ?
C42 C41 H41 121.6 . . ?
C37 C42 C41 122.1(7) . . ?
C37 C42 C43 110.0(6) . . ?
C41 C42 C43 127.9(7) . . ?
O2 C43 C35 128.4(6) . . ?
O2 C43 C42 124.9(6) . . ?
C42 C43 C35 106.7(6) . . ?
C8 C44 C45 122.9(5) . . ?
C8 C44 C52 129.8(6) . . ?
C52 C44 C45 107.3(5) . . ?
O3 C45 C44 129.4(6) . . ?
O3 C45 C46 124.0(6) . . ?
C46 C45 C44 106.5(5) . . ?
C47 C46 C45 130.8(6) . . ?
C47 C46 C51 119.9(6) . . ?
C51 C46 C45 109.3(5) . . ?
C46 C47 H47 120.7 . . ?
C48 C47 C46 118.6(7) . . ?
C48 C47 H47 120.7 . . ?
C47 C48 H48 119.1 . . ?
C47 C48 C49 121.8(6) . . ?
C49 C48 H48 119.1 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.6(6) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 121.5 . . ?
C49 C50 C51 117.1(6) . . ?
C51 C50 H50 121.5 . . ?
C46 C51 C52 110.0(5) . . ?
C50 C51 C46 122.0(6) . . ?
C50 C51 C52 128.1(6) . . ?
O4 C52 C44 129.6(6) . . ?
O4 C52 C51 123.4(6) . . ?
C44 C52 C51 106.9(6) . . ?
C54 C53 C13 122.5(7) . . ?
C58 C53 C13 121.4(7) . . ?
C58 C53 C54 116.1(7) . . ?
F1 C54 C53 119.7(7) . . ?
F1 C54 C55 117.7(8) . . ?
C53 C54 C55 122.6(9) . . ?
F2 C55 C54 120.8(10) . . ?
F2 C55 C56 121.9(9) . . ?
C54 C55 C56 117.3(8) . . ?
F3 C56 C55 117.0(11) . . ?
C57 C56 F3 121.7(13) . . ?
C57 C56 C55 121.2(9) . . ?
F4 C57 C58 121.9(11) . . ?
C56 C57 F4 119.3(10) . . ?
C56 C57 C58 118.8(10) . . ?
F5 C58 C53 120.4(7) . . ?
F5 C58 C57 115.7(9) . . ?
C53 C58 C57 123.8(9) . . ?
C18 C59 C60 127.6(5) . . ?
C18 C59 C67 125.5(6) . . ?
C67 C59 C60 106.2(5) . . ?
O5 C60 C59 127.9(5) . . ?
O5 C60 C61 126.3(6) . . ?
C61 C60 C59 105.8(5) . . ?
C62 C61 C60 127.4(6) . . ?
C66 C61 C60 110.2(5) . . ?
C66 C61 C62 122.5(6) . . ?
C61 C62 H62 121.7 . . ?
C63 C62 C61 116.5(7) . . ?
C63 C62 H62 121.7 . . ?
C62 C63 H63 119.0 . . ?
C64 C63 C62 122.0(6) . . ?
C64 C63 H63 119.0 . . ?
C63 C64 H64 119.5 . . ?
C63 C64 C65 120.9(6) . . ?
C65 C64 H64 119.5 . . ?
C64 C65 H65 121.4 . . ?
C66 C65 C64 117.1(6) . . ?
C66 C65 H65 121.4 . . ?
C61 C66 C65 120.9(6) . . ?
C61 C66 C67 110.2(5) . . ?
C65 C66 C67 128.8(6) . . ?
O6 C67 C59 128.9(6) . . ?
O6 C67 C66 124.6(5) . . ?
C66 C67 C59 106.4(5) . . ?
C25 C68 C69 124.1(5) . . ?
C25 C68 C76 130.0(5) . . ?
C69 C68 C76 105.9(5) . . ?
O7 C69 C68 126.6(6) . . ?
O7 C69 C70 125.1(5) . . ?
C70 C69 C68 108.3(5) . . ?
C71 C70 C69 130.7(6) . . ?
C71 C70 C75 120.6(6) . . ?
C75 C70 C69 108.6(5) . . ?
C70 C71 H71 120.2 . . ?
C70 C71 C72 119.6(6) . . ?
C72 C71 H71 120.2 . . ?
C71 C72 H72 120.1 . . ?
C71 C72 C73 119.8(6) . . ?
C73 C72 H72 120.1 . . ?
C72 C73 H73 119.0 . . ?
C72 C73 C74 122.1(7) . . ?
C74 C73 H73 119.0 . . ?
C73 C74 H74 121.8 . . ?
C75 C74 C73 116.3(7) . . ?
C75 C74 H74 121.8 . . ?
C70 C75 C76 110.7(5) . . ?
C74 C75 C70 121.6(6) . . ?
C74 C75 C76 127.6(6) . . ?
O8 C76 C68 130.1(5) . . ?
O8 C76 C75 123.6(5) . . ?
C75 C76 C68 106.3(5) . . ?
C78 C77 C30 122.9(5) . . ?
C78 C77 C82 116.9(6) . . ?
C82 C77 C30 120.2(6) . . ?
F6 C78 C77 120.3(6) . . ?
F6 C78 C79 116.8(7) . . ?
C77 C78 C79 122.8(6) . . ?
F7 C79 C78 120.4(7) . . ?
F7 C79 C80 120.8(7) . . ?
C80 C79 C78 118.8(8) . . ?
F8 C80 C79 119.0(9) . . ?
F8 C80 C81 121.1(7) . . ?
C81 C80 C79 119.9(7) . . ?
F9 C81 C80 120.2(7) . . ?
F9 C81 C82 118.5(8) . . ?
C80 C81 C82 121.3(7) . . ?
F10 C82 C77 120.3(6) . . ?
F10 C82 C81 119.5(6) . . ?
C81 C82 C77 120.2(8) . . ?
C116 N5 C113 105.7(5) . . ?
C108 N6 H6A 124.6 . . ?
C108 N6 C111 110.7(5) . . ?
C111 N6 H6A 124.6 . . ?
C99 N7 C96 106.2(4) . . ?
C91 N8 H8 124.7 . . ?
C94 N8 H8 124.7 . . ?
C94 N8 C91 110.6(5) . . ?
C116 C83 C84 113.6(5) . . ?
C117 C83 C84 123.2(6) . . ?
C117 C83 C116 123.1(5) . . ?
C85 C84 C83 119.8(6) . . ?
C89 C84 C83 121.3(6) . . ?
C89 C84 C85 118.9(5) . . ?
C84 C85 H85 119.6 . . ?
C86 C85 C84 120.8(7) . . ?
C86 C85 H85 119.6 . . ?
C85 C86 H86 120.2 . . ?
C87 C86 C85 119.5(6) . . ?
C87 C86 H86 120.2 . . ?
C86 C87 C90 121.3(6) . . ?
C88 C87 C86 119.9(6) . . ?
C88 C87 C90 118.7(6) . . ?
C87 C88 H88 119.7 . . ?
C87 C88 C89 120.6(7) . . ?
C89 C88 H88 119.7 . . ?
C84 C89 H89 119.9 . . ?
C88 C89 C84 120.3(6) . . ?
C88 C89 H89 119.9 . . ?
C91 C90 C87 113.0(5) . . ?
C126 C90 C87 119.1(5) . . ?
C126 C90 C91 127.9(5) . . ?
N8 C91 C90 124.2(5) . . ?
N8 C91 C92 106.2(5) . . ?
C92 C91 C90 129.6(5) . . ?
C91 C92 H92 125.9 . . ?
C93 C92 C91 108.1(5) . . ?
C93 C92 H92 125.9 . . ?
C92 C93 H93 126.1 . . ?
C92 C93 C94 107.7(5) . . ?
C94 C93 H93 126.1 . . ?
N8 C94 C93 107.3(5) . . ?
N8 C94 C95 119.8(5) . . ?
C93 C94 C95 132.8(6) . . ?
C94 C95 C135 116.0(5) . . ?
C96 C95 C94 125.7(5) . . ?
C96 C95 C135 118.2(5) . . ?
N7 C96 C97 108.2(5) . . ?
C95 C96 N7 124.9(5) . . ?
C95 C96 C97 126.9(5) . . ?
C96 C97 H97 126.3 . . ?
C98 C97 C96 107.5(5) . . ?
C98 C97 H97 126.3 . . ?
C97 C98 H98 127.3 . . ?
C97 C98 C99 105.5(5) . . ?
C99 C98 H98 127.3 . . ?
N7 C99 C98 112.7(5) . . ?
N7 C99 C100 119.8(5) . . ?
C98 C99 C100 127.4(5) . . ?
C99 C100 C101 113.1(5) . . ?
C141 C100 C99 125.0(5) . . ?
C141 C100 C101 121.8(5) . . ?
C102 C101 C100 119.9(6) . . ?
C102 C101 C106 119.5(5) . . ?
C106 C101 C100 120.5(5) . . ?
C101 C102 H102 120.1 . . ?
C101 C102 C103 119.8(6) . . ?
C103 C102 H102 120.1 . . ?
C102 C103 H103 119.6 . . ?
C104 C103 C102 120.8(5) . . ?
C104 C103 H103 119.6 . . ?
C103 C104 C105 119.8(5) . . ?
C103 C104 C107 120.1(5) . . ?
C105 C104 C107 120.1(6) . . ?
C104 C105 H105 119.9 . . ?
C106 C105 C104 120.1(6) . . ?
C106 C105 H105 119.9 . . ?
C101 C106 H106 120.0 . . ?
C105 C106 C101 120.0(5) . . ?
C105 C106 H106 120.0 . . ?
C108 C107 C104 113.4(5) . . ?
C150 C107 C104 119.8(5) . . ?
C150 C107 C108 126.8(5) . . ?
N6 C108 C107 124.9(5) . . ?
N6 C108 C109 106.9(5) . . ?
C109 C108 C107 128.1(6) . . ?
C108 C109 H109 125.9 . . ?
C110 C109 C108 108.2(5) . . ?
C110 C109 H109 125.9 . . ?
C109 C110 H110 126.3 . . ?
C109 C110 C111 107.3(5) . . ?
C111 C110 H110 126.3 . . ?
N6 C111 C110 106.9(5) . . ?
N6 C111 C112 120.5(5) . . ?
C110 C111 C112 132.4(5) . . ?
C111 C112 C159 116.3(5) . . ?
C113 C112 C111 125.3(6) . . ?
C113 C112 C159 118.4(5) . . ?
N5 C113 C114 109.7(5) . . ?
C112 C113 N5 122.0(5) . . ?
C112 C113 C114 128.4(6) . . ?
C113 C114 H114 126.8 . . ?
C115 C114 C113 106.3(6) . . ?
C115 C114 H114 126.8 . . ?
C114 C115 H115 126.8 . . ?
C114 C115 C116 106.4(5) . . ?
C116 C115 H115 126.8 . . ?
N5 C116 C83 118.8(5) . . ?
N5 C116 C115 111.9(6) . . ?
C115 C116 C83 129.3(5) . . ?
C83 C117 C118 126.4(6) . . ?
C83 C117 C125 127.0(5) . . ?
C125 C117 C118 106.4(5) . . ?
O13 C118 C117 128.6(5) . . ?
O13 C118 C119 124.4(5) . . ?
C119 C118 C117 107.0(5) . . ?
C120 C119 C118 128.6(6) . . ?
C124 C119 C118 109.8(5) . . ?
C124 C119 C120 121.6(6) . . ?
C119 C120 H120 121.7 . . ?
C119 C120 C121 116.6(7) . . ?
C121 C120 H120 121.7 . . ?
C120 C121 H121 119.2 . . ?
C122 C121 C120 121.5(7) . . ?
C122 C121 H121 119.2 . . ?
C121 C122 H122 119.1 . . ?
C121 C122 C123 121.8(7) . . ?
C123 C122 H122 119.1 . . ?
C122 C123 H123 121.5 . . ?
C124 C123 C122 116.9(7) . . ?
C124 C123 H123 121.5 . . ?
C119 C124 C125 109.1(5) . . ?
C123 C124 C119 121.5(6) . . ?
C123 C124 C125 129.3(6) . . ?
O14 C125 C117 128.3(5) . . ?
O14 C125 C124 124.8(6) . . ?
C117 C125 C124 106.9(5) . . ?
C90 C126 C127 122.6(5) . . ?
C90 C126 C134 131.2(6) . . ?
C134 C126 C127 106.2(5) . . ?
O15 C127 C126 128.0(6) . . ?
O15 C127 C128 125.6(6) . . ?
C128 C127 C126 106.4(5) . . ?
C129 C128 C127 129.6(6) . . ?
C133 C128 C127 109.5(6) . . ?
C133 C128 C129 120.9(6) . . ?
C128 C129 H129 121.1 . . ?
C130 C129 C128 117.9(7) . . ?
C130 C129 H129 121.1 . . ?
C129 C130 H130 118.9 . . ?
C129 C130 C131 122.1(7) . . ?
C131 C130 H130 118.9 . . ?
C130 C131 H131 120.2 . . ?
C130 C131 C132 119.6(7) . . ?
C132 C131 H131 120.2 . . ?
C131 C132 H132 120.9 . . ?
C133 C132 C131 118.3(7) . . ?
C133 C132 H132 120.9 . . ?
C128 C133 C134 110.0(6) . . ?
C132 C133 C128 121.3(6) . . ?
C132 C133 C134 128.7(6) . . ?
O16 C134 C126 130.2(6) . . ?
O16 C134 C133 122.0(6) . . ?
C126 C134 C133 107.8(5) . . ?
C136 C135 C95 121.8(6) . . ?
C136 C135 C140 116.4(5) . . ?
C140 C135 C95 121.7(6) . . ?
F16 C136 C135 117.9(5) . . ?
F16 C136 C137 118.9(6) . . ?
C137 C136 C135 123.1(7) . . ?
F17 C137 C136 121.1(8) . . ?
F17 C137 C138 118.9(6) . . ?
C136 C137 C138 120.0(6) . . ?
F18 C138 C137 120.7(6) . . ?
F18 C138 C139 121.3(6) . . ?
C139 C138 C137 118.0(5) . . ?
F19 C139 C140 119.9(6) . . ?
C138 C139 F19 118.6(5) . . ?
C138 C139 C140 121.5(6) . . ?
F20 C140 C135 120.4(5) . . ?
F20 C140 C139 118.8(6) . . ?
C135 C140 C139 120.8(6) . . ?
C100 C141 C142 128.1(5) . . ?
C100 C141 C149 126.1(5) . . ?
C142 C141 C149 105.8(5) . . ?
O9 C142 C141 127.2(5) . . ?
O9 C142 C143 124.9(6) . . ?
C143 C142 C141 107.9(5) . . ?
C144 C143 C142 129.3(6) . . ?
C144 C143 C148 121.8(6) . . ?
C148 C143 C142 109.0(6) . . ?
C143 C144 H144 121.2 . . ?
C143 C144 C145 117.6(6) . . ?
C145 C144 H144 121.2 . . ?
C144 C145 H145 119.8 . . ?
C146 C145 C144 120.3(6) . . ?
C146 C145 H145 119.8 . . ?
C145 C146 H146 119.3 . . ?
C147 C146 C145 121.4(6) . . ?
C147 C146 H146 119.3 . . ?
C146 C147 H147 120.8 . . ?
C146 C147 C148 118.3(6) . . ?
C148 C147 H147 120.8 . . ?
C143 C148 C147 120.5(6) . . ?
C143 C148 C149 111.3(5) . . ?
C147 C148 C149 128.2(6) . . ?
O10 C149 C141 128.5(6) . . ?
O10 C149 C148 125.3(5) . . ?
C148 C149 C141 105.9(5) . . ?
C107 C150 C151 130.9(5) . . ?
C107 C150 C158 122.2(5) . . ?
C151 C150 C158 106.7(5) . . ?
O12 C151 C150 130.3(5) . . ?
O12 C151 C152 122.6(5) . . ?
C150 C151 C152 107.1(5) . . ?
C153 C152 C151 128.2(6) . . ?
C157 C152 C151 110.6(5) . . ?
C157 C152 C153 121.2(6) . . ?
C152 C153 H153 121.1 . . ?
C152 C153 C154 117.7(6) . . ?
C154 C153 H153 121.1 . . ?
C153 C154 H154 119.4 . . ?
C155 C154 C153 121.2(7) . . ?
C155 C154 H154 119.4 . . ?
C154 C155 H155 120.0 . . ?
C156 C155 C154 120.0(6) . . ?
C156 C155 H155 120.0 . . ?
C155 C156 H156 120.9 . . ?
C157 C156 C155 118.3(6) . . ?
C157 C156 H156 120.9 . . ?
C152 C157 C156 121.5(6) . . ?
C152 C157 C158 109.0(5) . . ?
C156 C157 C158 129.4(6) . . ?
O11 C158 C150 128.7(5) . . ?
O11 C158 C157 125.2(5) . . ?
C157 C158 C150 106.2(5) . . ?
C160 C159 C112 120.8(5) . . ?
C164 C159 C112 123.0(6) . . ?
C164 C159 C160 116.2(6) . . ?
F15 C160 C159 119.2(6) . . ?
F15 C160 C161 118.0(7) . . ?
C161 C160 C159 122.8(6) . . ?
F14 C161 C160 121.0(7) . . ?
F14 C161 C162 120.2(7) . . ?
C160 C161 C162 118.8(7) . . ?
F13 C162 C161 118.9(8) . . ?
F13 C162 C163 121.0(7) . . ?
C163 C162 C161 120.1(7) . . ?
F12 C163 C162 120.5(7) . . ?
F12 C163 C164 120.0(8) . . ?
C162 C163 C164 119.5(6) . . ?
F11 C164 C159 119.8(6) . . ?
F11 C164 C163 117.6(6) . . ?
C159 C164 C163 122.5(7) . . ?
Cl4 C168 Cl6 113.7(7) . . ?
Cl4 C168 H168 106.7 . . ?
Cl5 C168 Cl4 111.9(7) . . ?
Cl5 C168 Cl6 110.8(7) . . ?
Cl5 C168 H168 106.7 . . ?
Cl6 C168 H168 106.7 . . ?
Cl10 C165 H165 109.2 . . ?
Cl11 C165 Cl10 111.1(4) . . ?
Cl11 C165 Cl12 109.8(4) . . ?
Cl11 C165 H165 109.2 . . ?
Cl12 C165 Cl10 108.4(4) . . ?
Cl12 C165 H165 109.2 . . ?
Cl1 C166 H166 108.2 . . ?
Cl2 C166 Cl1 108.5(5) . . ?
Cl2 C166 Cl3 112.5(5) . . ?
Cl2 C166 H166 108.2 . . ?
Cl3 C166 Cl1 111.1(5) . . ?
Cl3 C166 H166 108.2 . . ?
Cl7 C167 H167 109.5 . . ?
Cl8 C167 Cl7 111.7(5) . . ?
Cl8 C167 Cl9 111.3(4) . . ?
Cl8 C167 H167 109.5 . . ?
Cl9 C167 Cl7 105.2(4) . . ?
Cl9 C167 H167 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
C1 C2 C3 C4 -179.1(6) . . . . ?
C1 C2 C7 C6 177.1(6) . . . . ?
C1 C35 C36 O1 9.0(13) . . . . ?
C1 C35 C36 C37 -173.2(7) . . . . ?
C1 C35 C43 O2 -6.6(14) . . . . ?
C1 C35 C43 C42 172.0(7) . . . . ?
F1 C54 C55 F2 -1.4(12) . . . . ?
F1 C54 C55 C56 178.9(8) . . . . ?
N1 C31 C32 C33 -0.7(7) . . . . ?
O1 C36 C37 C38 -4.7(14) . . . . ?
O1 C36 C37 C42 177.7(8) . . . . ?
C2 C1 C34 N1 39.2(9) . . . . ?
C2 C1 C34 C33 -132.9(7) . . . . ?
C2 C1 C35 C36 -173.2(7) . . . . ?
C2 C1 C35 C43 12.5(12) . . . . ?
C2 C3 C4 C5 2.0(11) . . . . ?
F2 C55 C56 F3 3.0(14) . . . . ?
F2 C55 C56 C57 -179.4(9) . . . . ?
N2 C9 C10 C11 -0.6(11) . . . . ?
N2 C12 C13 C14 -179.7(7) . . . . ?
N2 C12 C13 C53 -0.7(11) . . . . ?
C3 C2 C7 C6 -4.7(9) . . . . ?
C3 C4 C5 C6 -4.8(10) . . . . ?
C3 C4 C5 C8 177.0(6) . . . . ?
F3 C56 C57 F4 -2.1(16) . . . . ?
F3 C56 C57 C58 179.0(8) . . . . ?
N3 C14 C15 C16 0.6(8) . . . . ?
N3 C17 C18 C19 23.3(9) . . . . ?
N3 C17 C18 C59 -161.0(7) . . . . ?
O3 C45 C46 C47 1.2(13) . . . . ?
O3 C45 C46 C51 -176.4(7) . . . . ?
C4 C5 C6 C7 2.8(10) . . . . ?
C4 C5 C8 C9 97.4(8) . . . . ?
C4 C5 C8 C44 -80.5(9) . . . . ?
F4 C57 C58 F5 -3.9(13) . . . . ?
F4 C57 C58 C53 179.3(8) . . . . ?
N4 C26 C27 C28 -0.5(8) . . . . ?
N4 C29 C30 C31 177.0(6) . . . . ?
N4 C29 C30 C77 -6.5(9) . . . . ?
C5 C6 C7 C2 2.0(9) . . . . ?
C5 C8 C9 N2 179.3(7) . . . . ?
C5 C8 C9 C10 -1.2(12) . . . . ?
C5 C8 C44 C45 -7.3(11) . . . . ?
C5 C8 C44 C52 174.4(7) . . . . ?
O5 C60 C61 C62 -7.5(13) . . . . ?
O5 C60 C61 C66 171.6(7) . . . . ?
C6 C5 C8 C9 -80.8(8) . . . . ?
C6 C5 C8 C44 101.3(8) . . . . ?
F6 C78 C79 F7 1.8(10) . . . . ?
F6 C78 C79 C80 -178.1(6) . . . . ?
C7 C2 C3 C4 2.8(10) . . . . ?
F7 C79 C80 F8 0.0(11) . . . . ?
F7 C79 C80 C81 -179.3(7) . . . . ?
O7 C69 C70 C71 -0.7(13) . . . . ?
O7 C69 C70 C75 -176.9(7) . . . . ?
C8 C5 C6 C7 -178.9(6) . . . . ?
C8 C9 C10 C11 179.8(8) . . . . ?
C8 C44 C45 O3 -3.2(13) . . . . ?
C8 C44 C45 C46 178.9(7) . . . . ?
C8 C44 C52 O4 -0.6(15) . . . . ?
C8 C44 C52 C51 -179.2(7) . . . . ?
F8 C80 C81 F9 1.1(11) . . . . ?
F8 C80 C81 C82 -178.9(6) . . . . ?
C9 N2 C12 C11 1.1(9) . . . . ?
C9 N2 C12 C13 178.5(7) . . . . ?
C9 C8 C44 C45 175.1(7) . . . . ?
C9 C8 C44 C52 -3.2(14) . . . . ?
C9 C10 C11 C12 1.3(11) . . . . ?
F9 C81 C82 F10 1.6(10) . . . . ?
F9 C81 C82 C77 -179.7(6) . . . . ?
C10 C11 C12 N2 -1.5(10) . . . . ?
C10 C11 C12 C13 -178.4(9) . . . . ?
C11 C12 C13 C14 -3.0(14) . . . . ?
C11 C12 C13 C53 175.9(9) . . . . ?
C12 N2 C9 C8 179.3(7) . . . . ?
C12 N2 C9 C10 -0.3(9) . . . . ?
C12 C13 C14 N3 -1.0(12) . . . . ?
C12 C13 C14 C15 174.5(7) . . . . ?
C12 C13 C53 C54 65.7(10) . . . . ?
C12 C13 C53 C58 -114.3(8) . . . . ?
C13 C14 C15 C16 -175.3(8) . . . . ?
C13 C53 C54 F1 0.8(11) . . . . ?
C13 C53 C54 C55 -178.2(7) . . . . ?
C13 C53 C58 F5 3.5(11) . . . . ?
C13 C53 C58 C57 -179.8(7) . . . . ?
C14 N3 C17 C16 -0.6(8) . . . . ?
C14 N3 C17 C18 -176.7(6) . . . . ?
C14 C13 C53 C54 -115.3(8) . . . . ?
C14 C13 C53 C58 64.7(10) . . . . ?
C14 C15 C16 C17 -1.0(8) . . . . ?
C15 C16 C17 N3 1.1(9) . . . . ?
C15 C16 C17 C18 176.8(7) . . . . ?
C16 C17 C18 C19 -152.1(7) . . . . ?
C16 C17 C18 C59 23.6(11) . . . . ?
C17 N3 C14 C13 176.2(7) . . . . ?
C17 N3 C14 C15 0.0(8) . . . . ?
C17 C18 C19 C20 -131.7(6) . . . . ?
C17 C18 C19 C24 48.0(8) . . . . ?
C17 C18 C59 C60 13.8(11) . . . . ?
C17 C18 C59 C67 -155.3(7) . . . . ?
C18 C19 C20 C21 -179.0(5) . . . . ?
C18 C19 C24 C23 177.4(5) . . . . ?
C18 C59 C60 O5 21.6(12) . . . . ?
C18 C59 C60 C61 -160.0(7) . . . . ?
C18 C59 C67 O6 -16.5(13) . . . . ?
C18 C59 C67 C66 160.3(7) . . . . ?
C19 C18 C59 C60 -170.6(6) . . . . ?
C19 C18 C59 C67 20.3(10) . . . . ?
C19 C20 C21 C22 0.7(8) . . . . ?
C20 C19 C24 C23 -2.8(8) . . . . ?
C20 C21 C22 C23 -1.2(8) . . . . ?
C20 C21 C22 C25 179.0(5) . . . . ?
C21 C22 C23 C24 -0.3(8) . . . . ?
C21 C22 C25 C26 103.5(7) . . . . ?
C21 C22 C25 C68 -77.6(8) . . . . ?
C22 C23 C24 C19 2.4(9) . . . . ?
C22 C25 C26 N4 170.5(6) . . . . ?
C22 C25 C26 C27 -6.6(10) . . . . ?
C22 C25 C68 C69 -0.3(10) . . . . ?
C22 C25 C68 C76 -178.9(7) . . . . ?
C23 C22 C25 C26 -76.4(7) . . . . ?
C23 C22 C25 C68 102.6(7) . . . . ?
C24 C19 C20 C21 1.3(8) . . . . ?
C25 C22 C23 C24 179.5(5) . . . . ?
C25 C26 C27 C28 177.0(7) . . . . ?
C25 C68 C69 O7 -4.1(12) . . . . ?
C25 C68 C69 C70 177.5(7) . . . . ?
C25 C68 C76 O8 3.9(14) . . . . ?
C25 C68 C76 C75 -177.0(7) . . . . ?
C26 N4 C29 C28 0.2(7) . . . . ?
C26 N4 C29 C30 174.5(6) . . . . ?
C26 C25 C68 C69 178.4(7) . . . . ?
C26 C25 C68 C76 -0.2(13) . . . . ?
C26 C27 C28 C29 0.6(8) . . . . ?
C27 C28 C29 N4 -0.5(8) . . . . ?
C27 C28 C29 C30 -173.9(7) . . . . ?
C28 C29 C30 C31 -10.4(12) . . . . ?
C28 C29 C30 C77 166.1(7) . . . . ?
C29 N4 C26 C25 -177.5(6) . . . . ?
C29 N4 C26 C27 0.1(7) . . . . ?
C29 C30 C31 N1 -4.8(10) . . . . ?
C29 C30 C31 C32 167.8(6) . . . . ?
C29 C30 C77 C78 -61.8(9) . . . . ?
C29 C30 C77 C82 118.8(7) . . . . ?
C30 C31 C32 C33 -174.0(6) . . . . ?
C30 C77 C78 F6 -0.9(10) . . . . ?
C30 C77 C78 C79 -176.5(6) . . . . ?
C30 C77 C82 F10 -3.8(9) . . . . ?
C30 C77 C82 C81 177.5(6) . . . . ?
C31 N1 C34 C1 -175.1(5) . . . . ?
C31 N1 C34 C33 -1.6(7) . . . . ?
C31 C30 C77 C78 114.9(7) . . . . ?
C31 C30 C77 C82 -64.5(9) . . . . ?
C31 C32 C33 C34 -0.2(7) . . . . ?
C32 C33 C34 C1 173.8(6) . . . . ?
C32 C33 C34 N1 1.2(8) . . . . ?
C34 C1 C2 C3 -137.8(7) . . . . ?
C34 C1 C2 C7 40.3(8) . . . . ?
C34 C1 C35 C36 10.3(12) . . . . ?
C34 C1 C35 C43 -163.9(7) . . . . ?
C34 N1 C31 C30 175.1(6) . . . . ?
C34 N1 C31 C32 1.5(7) . . . . ?
C35 C1 C2 C3 45.4(10) . . . . ?
C35 C1 C2 C7 -136.5(7) . . . . ?
C35 C1 C34 N1 -144.1(7) . . . . ?
C35 C1 C34 C33 43.8(11) . . . . ?
C35 C36 C37 C38 177.5(8) . . . . ?
C35 C36 C37 C42 -0.1(9) . . . . ?
C36 C35 C43 O2 178.3(8) . . . . ?
C36 C35 C43 C42 -3.2(8) . . . . ?
C36 C37 C38 C39 -177.7(9) . . . . ?
C36 C37 C42 C41 179.3(8) . . . . ?
C36 C37 C42 C43 -2.0(10) . . . . ?
C37 C38 C39 C40 -1.0(16) . . . . ?
C37 C42 C43 O2 -178.1(8) . . . . ?
C37 C42 C43 C35 3.2(9) . . . . ?
C38 C37 C42 C41 1.5(14) . . . . ?
C38 C37 C42 C43 -179.8(7) . . . . ?
C38 C39 C40 C41 1.1(19) . . . . ?
C39 C40 C41 C42 0.1(17) . . . . ?
C40 C41 C42 C37 -1.4(14) . . . . ?
C40 C41 C42 C43 -179.9(9) . . . . ?
C41 C42 C43 O2 0.5(15) . . . . ?
C41 C42 C43 C35 -178.2(9) . . . . ?
C42 C37 C38 C39 -0.3(13) . . . . ?
C43 C35 C36 O1 -175.8(8) . . . . ?
C43 C35 C36 C37 2.1(8) . . . . ?
C44 C8 C9 N2 -3.0(13) . . . . ?
C44 C8 C9 C10 176.5(9) . . . . ?
C44 C45 C46 C47 179.3(8) . . . . ?
C44 C45 C46 C51 1.7(8) . . . . ?
C45 C44 C52 O4 -179.1(8) . . . . ?
C45 C44 C52 C51 2.3(8) . . . . ?
C45 C46 C47 C48 -178.6(7) . . . . ?
C45 C46 C51 C50 178.0(7) . . . . ?
C45 C46 C51 C52 -0.2(9) . . . . ?
C46 C47 C48 C49 1.5(12) . . . . ?
C46 C51 C52 O4 180.0(8) . . . . ?
C46 C51 C52 C44 -1.3(9) . . . . ?
C47 C46 C51 C50 0.0(11) . . . . ?
C47 C46 C51 C52 -178.2(7) . . . . ?
C47 C48 C49 C50 -0.7(13) . . . . ?
C48 C49 C50 C51 -0.4(12) . . . . ?
C49 C50 C51 C46 0.7(12) . . . . ?
C49 C50 C51 C52 178.6(8) . . . . ?
C50 C51 C52 O4 1.9(13) . . . . ?
C50 C51 C52 C44 -179.4(7) . . . . ?
C51 C46 C47 C48 -1.1(11) . . . . ?
C52 C44 C45 O3 175.5(8) . . . . ?
C52 C44 C45 C46 -2.4(8) . . . . ?
C53 C13 C14 N3 -179.9(6) . . . . ?
C53 C13 C14 C15 -4.5(12) . . . . ?
C53 C54 C55 F2 177.7(7) . . . . ?
C53 C54 C55 C56 -2.0(13) . . . . ?
C54 C53 C58 F5 -176.5(7) . . . . ?
C54 C53 C58 C57 0.2(12) . . . . ?
C54 C55 C56 F3 -177.3(8) . . . . ?
C54 C55 C56 C57 0.3(15) . . . . ?
C55 C56 C57 F4 -179.6(9) . . . . ?
C55 C56 C57 C58 1.5(15) . . . . ?
C56 C57 C58 F5 175.0(8) . . . . ?
C56 C57 C58 C53 -1.8(14) . . . . ?
C58 C53 C54 F1 -179.2(7) . . . . ?
C58 C53 C54 C55 1.8(11) . . . . ?
C59 C18 C19 C20 52.3(8) . . . . ?
C59 C18 C19 C24 -127.9(7) . . . . ?
C59 C60 C61 C62 174.1(7) . . . . ?
C59 C60 C61 C66 -6.8(8) . . . . ?
C60 C59 C67 O6 172.5(8) . . . . ?
C60 C59 C67 C66 -10.8(8) . . . . ?
C60 C61 C62 C63 -177.1(7) . . . . ?
C60 C61 C66 C65 177.2(7) . . . . ?
C60 C61 C66 C67 0.0(9) . . . . ?
C61 C62 C63 C64 -1.9(12) . . . . ?
C61 C66 C67 O6 -176.1(7) . . . . ?
C61 C66 C67 C59 6.9(8) . . . . ?
C62 C61 C66 C65 -3.7(12) . . . . ?
C62 C61 C66 C67 179.1(7) . . . . ?
C62 C63 C64 C65 -0.3(13) . . . . ?
C63 C64 C65 C66 0.7(12) . . . . ?
C64 C65 C66 C61 1.3(11) . . . . ?
C64 C65 C66 C67 177.9(7) . . . . ?
C65 C66 C67 O6 7.0(13) . . . . ?
C65 C66 C67 C59 -170.0(7) . . . . ?
C66 C61 C62 C63 3.9(12) . . . . ?
C67 C59 C60 O5 -167.6(7) . . . . ?
C67 C59 C60 C61 10.7(8) . . . . ?
C68 C25 C26 N4 -8.4(11) . . . . ?
C68 C25 C26 C27 174.6(7) . . . . ?
C68 C69 C70 C71 177.7(7) . . . . ?
C68 C69 C70 C75 1.6(8) . . . . ?
C69 C68 C76 O8 -174.9(8) . . . . ?
C69 C68 C76 C75 4.2(8) . . . . ?
C69 C70 C71 C72 -177.6(7) . . . . ?
C69 C70 C75 C74 177.9(7) . . . . ?
C69 C70 C75 C76 1.2(9) . . . . ?
C70 C71 C72 C73 1.2(12) . . . . ?
C70 C75 C76 O8 175.7(7) . . . . ?
C70 C75 C76 C68 -3.4(8) . . . . ?
C71 C70 C75 C74 1.3(12) . . . . ?
C71 C70 C75 C76 -175.4(7) . . . . ?
C71 C72 C73 C74 0.0(13) . . . . ?
C72 C73 C74 C75 -0.5(13) . . . . ?
C73 C74 C75 C70 -0.1(12) . . . . ?
C73 C74 C75 C76 176.0(8) . . . . ?
C74 C75 C76 O8 -0.7(13) . . . . ?
C74 C75 C76 C68 -179.9(7) . . . . ?
C75 C70 C71 C72 -1.8(11) . . . . ?
C76 C68 C69 O7 174.8(7) . . . . ?
C76 C68 C69 C70 -3.6(8) . . . . ?
C77 C30 C31 N1 178.7(6) . . . . ?
C77 C30 C31 C32 -8.7(10) . . . . ?
C77 C78 C79 F7 177.5(6) . . . . ?
C77 C78 C79 C80 -2.4(11) . . . . ?
C78 C77 C82 F10 176.8(6) . . . . ?
C78 C77 C82 C81 -1.9(10) . . . . ?
C78 C79 C80 F8 179.9(6) . . . . ?
C78 C79 C80 C81 0.6(11) . . . . ?
C79 C80 C81 F9 -179.6(6) . . . . ?
C79 C80 C81 C82 0.4(11) . . . . ?
C80 C81 C82 F10 -178.4(7) . . . . ?
C80 C81 C82 C77 0.3(11) . . . . ?
C82 C77 C78 F6 178.5(6) . . . . ?
C82 C77 C78 C79 2.9(10) . . . . ?
N5 C113 C114 C115 -1.4(7) . . . . ?
N6 C108 C109 C110 0.2(7) . . . . ?
N6 C111 C112 C113 178.9(5) . . . . ?
N6 C111 C112 C159 -0.5(8) . . . . ?
N7 C96 C97 C98 0.8(8) . . . . ?
N7 C99 C100 C101 27.0(9) . . . . ?
N7 C99 C100 C141 -152.6(6) . . . . ?
N8 C91 C92 C93 1.0(8) . . . . ?
N8 C94 C95 C96 165.1(6) . . . . ?
N8 C94 C95 C135 -17.9(9) . . . . ?
O9 C142 C143 C144 -3.2(11) . . . . ?
O9 C142 C143 C148 176.6(6) . . . . ?
F12 C163 C164 F11 1.0(10) . . . . ?
F12 C163 C164 C159 -179.5(6) . . . . ?
O12 C151 C152 C153 -7.5(12) . . . . ?
O12 C151 C152 C157 172.9(6) . . . . ?
F13 C162 C163 F12 -0.3(11) . . . . ?
F13 C162 C163 C164 179.7(6) . . . . ?
O13 C118 C119 C120 -11.8(12) . . . . ?
O13 C118 C119 C124 169.9(7) . . . . ?
F14 C161 C162 F13 -0.6(11) . . . . ?
F14 C161 C162 C163 177.0(7) . . . . ?
F15 C160 C161 F14 1.0(11) . . . . ?
F15 C160 C161 C162 -179.5(6) . . . . ?
O15 C127 C128 C129 -3.7(14) . . . . ?
O15 C127 C128 C133 177.0(8) . . . . ?
F16 C136 C137 F17 1.9(13) . . . . ?
F16 C136 C137 C138 179.7(7) . . . . ?
F17 C137 C138 F18 -2.0(11) . . . . ?
F17 C137 C138 C139 178.7(7) . . . . ?
F18 C138 C139 F19 0.0(9) . . . . ?
F18 C138 C139 C140 -178.4(6) . . . . ?
F19 C139 C140 F20 1.3(8) . . . . ?
F19 C139 C140 C135 -178.1(5) . . . . ?
C83 C84 C85 C86 -178.5(6) . . . . ?
C83 C84 C89 C88 178.3(5) . . . . ?
C83 C117 C118 O13 16.4(12) . . . . ?
C83 C117 C118 C119 -166.9(6) . . . . ?
C83 C117 C125 O14 -9.8(12) . . . . ?
C83 C117 C125 C124 168.2(6) . . . . ?
C84 C83 C116 N5 36.7(8) . . . . ?
C84 C83 C116 C115 -144.5(6) . . . . ?
C84 C83 C117 C118 -172.6(6) . . . . ?
C84 C83 C117 C125 12.6(11) . . . . ?
C84 C85 C86 C87 0.2(10) . . . . ?
C85 C84 C89 C88 -1.1(9) . . . . ?
C85 C86 C87 C88 -1.0(9) . . . . ?
C85 C86 C87 C90 176.3(6) . . . . ?
C86 C87 C88 C89 0.7(9) . . . . ?
C86 C87 C90 C91 -82.6(8) . . . . ?
C86 C87 C90 C126 98.7(8) . . . . ?
C87 C88 C89 C84 0.3(9) . . . . ?
C87 C90 C91 N8 -173.5(6) . . . . ?
C87 C90 C91 C92 5.0(11) . . . . ?
C87 C90 C126 C127 -6.0(10) . . . . ?
C87 C90 C126 C134 177.4(7) . . . . ?
C88 C87 C90 C91 94.7(7) . . . . ?
C88 C87 C90 C126 -83.9(8) . . . . ?
C89 C84 C85 C86 0.8(9) . . . . ?
C90 C87 C88 C89 -176.6(5) . . . . ?
C90 C91 C92 C93 -177.8(7) . . . . ?
C90 C126 C127 O15 5.6(12) . . . . ?
C90 C126 C127 C128 -174.5(7) . . . . ?
C90 C126 C134 O16 -4.8(13) . . . . ?
C90 C126 C134 C133 175.2(7) . . . . ?
C91 N8 C94 C93 1.5(8) . . . . ?
C91 N8 C94 C95 179.0(6) . . . . ?
C91 C90 C126 C127 175.6(7) . . . . ?
C91 C90 C126 C134 -1.0(13) . . . . ?
C91 C92 C93 C94 -0.1(8) . . . . ?
C92 C93 C94 N8 -0.8(8) . . . . ?
C92 C93 C94 C95 -177.9(7) . . . . ?
C93 C94 C95 C96 -18.0(12) . . . . ?
C93 C94 C95 C135 158.9(7) . . . . ?
C94 N8 C91 C90 177.3(6) . . . . ?
C94 N8 C91 C92 -1.5(8) . . . . ?
C94 C95 C96 N7 -8.6(11) . . . . ?
C94 C95 C96 C97 168.9(7) . . . . ?
C94 C95 C135 C136 -67.6(8) . . . . ?
C94 C95 C135 C140 109.6(7) . . . . ?
C95 C96 C97 C98 -177.0(7) . . . . ?
C95 C135 C136 F16 -1.3(10) . . . . ?
C95 C135 C136 C137 -177.7(7) . . . . ?
C95 C135 C140 F20 0.1(8) . . . . ?
C95 C135 C140 C139 179.5(5) . . . . ?
C96 N7 C99 C98 -1.1(7) . . . . ?
C96 N7 C99 C100 -176.8(6) . . . . ?
C96 C95 C135 C136 109.6(8) . . . . ?
C96 C95 C135 C140 -73.2(8) . . . . ?
C96 C97 C98 C99 -1.4(8) . . . . ?
C97 C98 C99 N7 1.6(8) . . . . ?
C97 C98 C99 C100 177.0(7) . . . . ?
C98 C99 C100 C101 -148.1(6) . . . . ?
C98 C99 C100 C141 32.3(11) . . . . ?
C99 N7 C96 C95 178.1(7) . . . . ?
C99 N7 C96 C97 0.2(7) . . . . ?
C99 C100 C101 C102 -128.1(6) . . . . ?
C99 C100 C101 C106 49.4(7) . . . . ?
C99 C100 C141 C142 12.8(10) . . . . ?
C99 C100 C141 C149 -167.9(6) . . . . ?
C100 C101 C102 C103 179.1(5) . . . . ?
C100 C101 C106 C105 179.9(5) . . . . ?
C100 C141 C142 O9 3.6(11) . . . . ?
C100 C141 C142 C143 -176.5(6) . . . . ?
C100 C141 C149 O10 3.5(11) . . . . ?
C100 C141 C149 C148 177.2(6) . . . . ?
C101 C100 C141 C142 -166.8(6) . . . . ?
C101 C100 C141 C149 12.6(10) . . . . ?
C101 C102 C103 C104 0.8(9) . . . . ?
C102 C101 C106 C105 -2.6(9) . . . . ?
C102 C103 C104 C105 -2.3(9) . . . . ?
C102 C103 C104 C107 -179.5(5) . . . . ?
C103 C104 C105 C106 1.3(9) . . . . ?
C103 C104 C107 C108 99.2(7) . . . . ?
C103 C104 C107 C150 -80.4(8) . . . . ?
C104 C105 C106 C101 1.2(9) . . . . ?
C104 C107 C108 N6 173.0(6) . . . . ?
C104 C107 C108 C109 -9.0(9) . . . . ?
C104 C107 C150 C151 172.2(6) . . . . ?
C104 C107 C150 C158 -2.6(9) . . . . ?
C105 C104 C107 C108 -78.0(7) . . . . ?
C105 C104 C107 C150 102.4(7) . . . . ?
C106 C101 C102 C103 1.6(8) . . . . ?
C107 C104 C105 C106 178.5(6) . . . . ?
C107 C108 C109 C110 -178.1(6) . . . . ?
C107 C150 C151 O12 12.5(12) . . . . ?
C107 C150 C151 C152 -169.2(7) . . . . ?
C107 C150 C158 O11 -8.3(11) . . . . ?
C107 C150 C158 C157 171.1(6) . . . . ?
C108 N6 C111 C110 -0.8(7) . . . . ?
C108 N6 C111 C112 174.2(5) . . . . ?
C108 C107 C150 C151 -7.3(12) . . . . ?
C108 C107 C150 C158 177.8(6) . . . . ?
C108 C109 C110 C111 -0.6(7) . . . . ?
C109 C110 C111 N6 0.9(7) . . . . ?
C109 C110 C111 C112 -173.3(6) . . . . ?
C110 C111 C112 C113 -7.6(11) . . . . ?
C110 C111 C112 C159 173.0(6) . . . . ?
C111 N6 C108 C107 178.7(6) . . . . ?
C111 N6 C108 C109 0.4(7) . . . . ?
C111 C112 C113 N5 -2.9(9) . . . . ?
C111 C112 C113 C114 177.3(6) . . . . ?
C111 C112 C159 C160 -77.0(7) . . . . ?
C111 C112 C159 C164 100.9(7) . . . . ?
C112 C113 C114 C115 178.4(6) . . . . ?
C112 C159 C160 F15 -0.2(9) . . . . ?
C112 C159 C160 C161 -179.9(6) . . . . ?
C112 C159 C164 F11 -1.0(9) . . . . ?
C112 C159 C164 C163 179.6(6) . . . . ?
C113 N5 C116 C83 178.2(5) . . . . ?
C113 N5 C116 C115 -0.8(6) . . . . ?
C113 C112 C159 C160 103.6(7) . . . . ?
C113 C112 C159 C164 -78.5(8) . . . . ?
C113 C114 C115 C116 0.8(7) . . . . ?
C114 C115 C116 N5 0.0(7) . . . . ?
C114 C115 C116 C83 -178.9(6) . . . . ?
C116 N5 C113 C112 -178.5(5) . . . . ?
C116 N5 C113 C114 1.3(6) . . . . ?
C116 C83 C84 C85 55.0(7) . . . . ?
C116 C83 C84 C89 -124.3(6) . . . . ?
C116 C83 C117 C118 5.3(10) . . . . ?
C116 C83 C117 C125 -169.5(6) . . . . ?
C117 C83 C84 C85 -126.9(7) . . . . ?
C117 C83 C84 C89 53.8(8) . . . . ?
C117 C83 C116 N5 -141.4(6) . . . . ?
C117 C83 C116 C115 37.4(10) . . . . ?
C117 C118 C119 C120 171.3(7) . . . . ?
C117 C118 C119 C124 -7.0(8) . . . . ?
C118 C117 C125 O14 174.5(7) . . . . ?
C118 C117 C125 C124 -7.5(7) . . . . ?
C118 C119 C120 C121 -179.4(7) . . . . ?
C118 C119 C124 C123 -179.6(6) . . . . ?
C118 C119 C124 C125 2.3(8) . . . . ?
C119 C120 C121 C122 -0.4(13) . . . . ?
C119 C124 C125 O14 -178.6(7) . . . . ?
C119 C124 C125 C117 3.3(7) . . . . ?
C120 C119 C124 C123 1.9(11) . . . . ?
C120 C119 C124 C125 -176.1(6) . . . . ?
C120 C121 C122 C123 1.5(15) . . . . ?
C121 C122 C123 C124 -0.8(13) . . . . ?
C122 C123 C124 C119 -0.8(11) . . . . ?
C122 C123 C124 C125 176.8(7) . . . . ?
C123 C124 C125 O14 3.5(12) . . . . ?
C123 C124 C125 C117 -174.5(7) . . . . ?
C124 C119 C120 C121 -1.3(11) . . . . ?
C125 C117 C118 O13 -167.9(7) . . . . ?
C125 C117 C118 C119 8.8(7) . . . . ?
C126 C90 C91 N8 5.0(12) . . . . ?
C126 C90 C91 C92 -176.5(7) . . . . ?
C126 C127 C128 C129 176.4(8) . . . . ?
C126 C127 C128 C133 -2.9(8) . . . . ?
C127 C126 C134 O16 178.2(7) . . . . ?
C127 C126 C134 C133 -1.8(8) . . . . ?
C127 C128 C129 C130 -178.1(8) . . . . ?
C127 C128 C133 C132 179.4(8) . . . . ?
C127 C128 C133 C134 1.8(9) . . . . ?
C128 C129 C130 C131 -1.0(15) . . . . ?
C128 C133 C134 O16 -179.9(7) . . . . ?
C128 C133 C134 C126 0.1(8) . . . . ?
C129 C128 C133 C132 0.0(13) . . . . ?
C129 C128 C133 C134 -177.6(7) . . . . ?
C129 C130 C131 C132 -0.2(16) . . . . ?
C130 C131 C132 C133 1.3(15) . . . . ?
C131 C132 C133 C128 -1.2(13) . . . . ?
C131 C132 C133 C134 175.9(8) . . . . ?
C132 C133 C134 O16 2.7(13) . . . . ?
C132 C133 C134 C126 -177.3(8) . . . . ?
C133 C128 C129 C130 1.1(13) . . . . ?
C134 C126 C127 O15 -177.1(8) . . . . ?
C134 C126 C127 C128 2.8(8) . . . . ?
C135 C95 C96 N7 174.5(6) . . . . ?
C135 C95 C96 C97 -8.0(11) . . . . ?
C135 C136 C137 F17 178.2(7) . . . . ?
C135 C136 C137 C138 -3.9(13) . . . . ?
C136 C135 C140 F20 177.4(6) . . . . ?
C136 C135 C140 C139 -3.2(9) . . . . ?
C136 C137 C138 F18 -179.9(7) . . . . ?
C136 C137 C138 C139 0.8(11) . . . . ?
C137 C138 C139 F19 179.4(6) . . . . ?
C137 C138 C139 C140 0.9(10) . . . . ?
C138 C139 C140 F20 179.7(5) . . . . ?
C138 C139 C140 C135 0.3(9) . . . . ?
C140 C135 C136 F16 -178.6(6) . . . . ?
C140 C135 C136 C137 5.0(11) . . . . ?
C141 C100 C101 C102 51.5(8) . . . . ?
C141 C100 C101 C106 -131.0(6) . . . . ?
C141 C142 C143 C144 177.0(7) . . . . ?
C141 C142 C143 C148 -3.3(7) . . . . ?
C142 C141 C149 O10 -177.0(7) . . . . ?
C142 C141 C149 C148 -3.3(7) . . . . ?
C142 C143 C144 C145 179.8(6) . . . . ?
C142 C143 C148 C147 -178.7(6) . . . . ?
C142 C143 C148 C149 1.1(8) . . . . ?
C143 C144 C145 C146 0.1(10) . . . . ?
C143 C148 C149 O10 175.4(7) . . . . ?
C143 C148 C149 C141 1.4(7) . . . . ?
C144 C143 C148 C147 1.0(10) . . . . ?
C144 C143 C148 C149 -179.1(6) . . . . ?
C144 C145 C146 C147 -1.5(12) . . . . ?
C145 C146 C147 C148 2.6(12) . . . . ?
C146 C147 C148 C143 -2.4(11) . . . . ?
C146 C147 C148 C149 177.8(7) . . . . ?
C147 C148 C149 O10 -4.8(12) . . . . ?
C147 C148 C149 C141 -178.7(7) . . . . ?
C148 C143 C144 C145 0.1(10) . . . . ?
C149 C141 C142 O9 -175.8(6) . . . . ?
C149 C141 C142 C143 4.1(7) . . . . ?
C150 C107 C108 N6 -7.4(10) . . . . ?
C150 C107 C108 C109 170.6(6) . . . . ?
C150 C151 C152 C153 174.1(7) . . . . ?
C150 C151 C152 C157 -5.5(8) . . . . ?
C151 C150 C158 O11 175.8(7) . . . . ?
C151 C150 C158 C157 -4.9(7) . . . . ?
C151 C152 C153 C154 179.4(7) . . . . ?
C151 C152 C157 C156 -178.3(6) . . . . ?
C151 C152 C157 C158 2.3(8) . . . . ?
C152 C153 C154 C155 -0.4(13) . . . . ?
C152 C157 C158 O11 -179.0(7) . . . . ?
C152 C157 C158 C150 1.6(7) . . . . ?
C153 C152 C157 C156 2.1(11) . . . . ?
C153 C152 C157 C158 -177.3(7) . . . . ?
C153 C154 C155 C156 0.8(14) . . . . ?
C154 C155 C156 C157 0.2(13) . . . . ?
C155 C156 C157 C152 -1.7(11) . . . . ?
C155 C156 C157 C158 177.6(7) . . . . ?
C156 C157 C158 O11 1.7(12) . . . . ?
C156 C157 C158 C150 -177.7(7) . . . . ?
C157 C152 C153 C154 -1.0(12) . . . . ?
C158 C150 C151 O12 -172.0(7) . . . . ?
C158 C150 C151 C152 6.2(7) . . . . ?
C159 C112 C113 N5 176.4(5) . . . . ?
C159 C112 C113 C114 -3.3(9) . . . . ?
C159 C160 C161 F14 -179.2(6) . . . . ?
C159 C160 C161 C162 0.3(11) . . . . ?
C160 C159 C164 F11 176.9(6) . . . . ?
C160 C159 C164 C163 -2.5(10) . . . . ?
C160 C161 C162 F13 179.9(6) . . . . ?
C160 C161 C162 C163 -2.5(11) . . . . ?
C161 C162 C163 F12 -177.9(7) . . . . ?
C161 C162 C163 C164 2.2(11) . . . . ?
C162 C163 C164 F11 -179.0(6) . . . . ?
C162 C163 C164 C159 0.4(11) . . . . ?
C164 C159 C160 F15 -178.1(6) . . . . ?
C164 C159 C160 C161 2.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.797
_oxdiff_exptl_absorpt_empirical_full_min 0.663
