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

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

data_Compound_4a
_database_code_depnum_ccdc_archive 'CCDC 2335843'
loop_
_audit_author_name
_audit_author_address
'Mario Macias'
;Departamento de Quimica, Universidad de los Andes, Bogota
Colombia
;
_audit_update_record             
;
2024-07-19 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H14 N2 O'
_chemical_formula_sum            'C19 H14 N2 O'
_chemical_formula_weight         286.32

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.9621(17)
_cell_length_b                   17.7063(18)
_cell_length_c                   18.5333(12)
_cell_angle_alpha                75.538(8)
_cell_angle_beta                 89.907(8)
_cell_angle_gamma                73.826(10)
_cell_volume                     4553.9(8)
_cell_formula_units_Z            12
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4323
_cell_measurement_theta_min      3.8110
_cell_measurement_theta_max      72.8280

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.624
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.39971
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   
'SuperNova (Cu) micro-focus sealed X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.6144
_diffrn_reflns_number            36258
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.462
_diffrn_reflns_theta_max         76.626
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             18327
_reflns_number_gt                8287
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1415P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18327
_refine_ls_number_parameters     1195
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1519
_refine_ls_R_factor_gt           0.0870
_refine_ls_wR_factor_ref         0.3109
_refine_ls_wR_factor_gt          0.2297
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C14 C 0.2681(3) 0.2769(2) 0.4764(2) 0.0641(9) Uani 1 1 d . . . . .
C14C C 0.6787(3) 0.1126(2) 0.0402(2) 0.0768(11) Uani 1 1 d . . . . .
H14C H 0.652214 0.141794 -0.007481 0.092 Uiso 1 1 calc R U . . .
C13C C 0.6705(3) 0.1511(2) 0.0971(2) 0.0617(8) Uani 1 1 d . . . . .
C12C C 0.4371(3) 0.3224(2) 0.2501(2) 0.0670(9) Uani 1 1 d . . . . .
H12C H 0.491363 0.280206 0.267538 0.080 Uiso 1 1 calc R U . . .
C11C C 0.3706(3) 0.3436(3) 0.2991(2) 0.0765(11) Uani 1 1 d . . . . .
H11C H 0.380100 0.315443 0.349346 0.092 Uiso 1 1 calc R U . . .
C10C C 0.2906(3) 0.4062(3) 0.2737(2) 0.0761(11) Uani 1 1 d . . . . .
H10C H 0.245840 0.419637 0.306890 0.091 Uiso 1 1 calc R U . . .
C9C C 0.2759(3) 0.4492(2) 0.2000(2) 0.0702(10) Uani 1 1 d . . . . .
H9C H 0.221623 0.491661 0.183354 0.084 Uiso 1 1 calc R U . . .
C8C C 0.3430(2) 0.4287(2) 0.1499(2) 0.0598(8) Uani 1 1 d . . . . .
H8C H 0.333964 0.458537 0.100120 0.072 Uiso 1 1 calc R U . . .
C7C C 0.4228(2) 0.36413(19) 0.17428(19) 0.0562(8) Uani 1 1 d . . . . .
C6C C 0.7020(3) 0.2841(2) -0.02428(19) 0.0586(8) Uani 1 1 d . . . . .
C5C C 0.5702(2) 0.38133(18) 0.01104(17) 0.0537(7) Uani 1 1 d . . . . .
C4C C 0.6285(2) 0.29848(18) 0.02489(17) 0.0531(7) Uani 1 1 d . . . . .
C3C C 0.6166(2) 0.23836(19) 0.08370(18) 0.0559(8) Uani 1 1 d . . . . .
C2C C 0.5478(2) 0.2598(2) 0.13391(19) 0.0596(8) Uani 1 1 d . . . . .
H2C H 0.539388 0.219832 0.174474 0.072 Uiso 1 1 calc R U . . .
C1C C 0.4941(2) 0.33849(19) 0.12306(18) 0.0527(7) Uani 1 1 d . . . . .
C1B C 0.4499(2) 0.32983(19) 0.61627(18) 0.0542(7) Uani 1 1 d . . . . .
N1B N 0.3939(2) 0.38924(16) 0.56003(15) 0.0572(7) Uani 1 1 d . . . . .
H1B H 0.396017 0.438425 0.554288 0.069 Uiso 1 1 calc R U . . .
O1B O 0.2833(2) 0.43307(14) 0.46258(14) 0.0747(8) Uani 1 1 d . . . . .
C1A C 0.1653(2) 0.33850(19) 0.12768(18) 0.0556(8) Uani 1 1 d . . . . .
N1A N 0.1716(2) 0.39493(16) 0.06431(15) 0.0586(7) Uani 1 1 d . . . . .
H1A H 0.131023 0.442015 0.055042 0.070 Uiso 1 1 calc R U . . .
O1A O 0.2418(2) 0.43843(15) -0.04031(14) 0.0746(7) Uani 1 1 d . . . . .
C19C C 0.8176(4) -0.1057(2) 0.1376(3) 0.122(2) Uani 1 1 d . . . . .
H19A H 0.820462 -0.120685 0.091175 0.183 Uiso 1 1 calc R U . . .
H19B H 0.784703 -0.136962 0.171559 0.183 Uiso 1 1 calc R U . . .
H19C H 0.879749 -0.116286 0.158864 0.183 Uiso 1 1 calc R U . . .
C18C C 0.7100(3) 0.1058(2) 0.1678(2) 0.0816(12) Uani 1 1 d . . . . .
H18C H 0.704858 0.130674 0.206894 0.098 Uiso 1 1 calc R U . . .
C17C C 0.7574(4) 0.0235(3) 0.1806(3) 0.0945(14) Uani 1 1 d . . . . .
H17C H 0.783377 -0.005994 0.228387 0.113 Uiso 1 1 calc R U . . .
C16C C 0.7667(3) -0.0155(2) 0.1238(3) 0.0872(13) Uani 1 1 d . . . . .
C15C C 0.7265(4) 0.0306(2) 0.0541(3) 0.0883(13) Uani 1 1 d . . . . .
H15C H 0.731535 0.005814 0.014952 0.106 Uiso 1 1 calc R U . . .
N1C N 0.50417(19) 0.39552(15) 0.06192(15) 0.0543(6) Uani 1 1 d . . . . .
H1C H 0.466806 0.443914 0.054304 0.065 Uiso 1 1 calc R U . . .
O1C O 0.5789(2) 0.43800(13) -0.04085(14) 0.0716(7) Uani 1 1 d . . . . .
C2B C 0.4526(3) 0.2503(2) 0.62358(19) 0.0633(9) Uani 1 1 d . . . . .
H2B H 0.493920 0.209264 0.659616 0.076 Uiso 1 1 calc R U . . .
N2B N 0.2151(3) 0.2649(2) 0.4392(2) 0.0899(11) Uani 1 1 d . . . . .
C2A C 0.2254(3) 0.2623(2) 0.14211(19) 0.0621(8) Uani 1 1 d . . . . .
H2A H 0.220960 0.223247 0.184958 0.075 Uiso 1 1 calc R U . . .
C1F C 0.2176(2) 0.65720(19) 0.37519(17) 0.0538(7) Uani 1 1 d . . . . .
O1F O 0.3655(2) 0.55651(13) 0.54013(13) 0.0698(7) Uani 1 1 d . . . . .
N1F N 0.26515(19) 0.59970(15) 0.43669(14) 0.0528(6) Uani 1 1 d . . . . .
H1F H 0.259436 0.551394 0.444212 0.063 Uiso 1 1 calc R U . . .
C1E C 0.1085(2) 0.3376(2) 0.62598(18) 0.0580(8) Uani 1 1 d . . . . .
N1E N 0.0632(2) 0.39445(16) 0.56336(15) 0.0576(7) Uani 1 1 d . . . . .
H1E H 0.071595 0.441952 0.554100 0.069 Uiso 1 1 calc R U . . .
O1E O -0.0387(2) 0.43728(15) 0.46020(14) 0.0764(8) Uani 1 1 d . . . . .
C1D C 0.8254(2) 0.3337(2) 0.11571(19) 0.0587(8) Uani 1 1 d . . . . .
N1D N 0.8419(2) 0.39292(16) 0.05991(15) 0.0567(7) Uani 1 1 d . . . . .
H1D H 0.806321 0.441749 0.053991 0.068 Uiso 1 1 calc R U . . .
O1D O 0.9242(2) 0.43816(14) -0.03656(14) 0.0760(7) Uani 1 1 d . . . . .
N2A N 0.4332(3) 0.2739(2) -0.05901(19) 0.0882(10) Uani 1 1 d . . . . .
N2C N 0.7623(3) 0.2747(2) -0.06240(19) 0.0799(9) Uani 1 1 d . . . . .
C3B C 0.3937(3) 0.2299(2) 0.57729(19) 0.0597(8) Uani 1 1 d . . . . .
C3A C 0.2952(3) 0.2416(2) 0.09239(19) 0.0596(8) Uani 1 1 d . . . . .
C2F C 0.2212(2) 0.73535(19) 0.36435(19) 0.0581(8) Uani 1 1 d . . . . .
H2F H 0.187398 0.775403 0.323527 0.070 Uiso 1 1 calc R U . . .
N2F N 0.4449(3) 0.7191(2) 0.56043(19) 0.0783(9) Uani 1 1 d . . . . .
C2E C 0.1002(3) 0.2609(2) 0.64033(19) 0.0636(9) Uani 1 1 d . . . . .
H2E H 0.131658 0.221721 0.682665 0.076 Uiso 1 1 calc R U . . .
N2E N -0.1173(3) 0.2707(2) 0.44233(19) 0.0886(11) Uani 1 1 d . . . . .
C2D C 0.8755(3) 0.2542(2) 0.1231(2) 0.0658(9) Uani 1 1 d . . . . .
H2D H 0.860641 0.212816 0.158331 0.079 Uiso 1 1 calc R U . . .
N2D N 1.1070(3) 0.2714(2) -0.0588(2) 0.0858(10) Uani 1 1 d . . . . .
C3F C 0.2757(2) 0.75640(19) 0.41428(18) 0.0557(8) Uani 1 1 d . . . . .
C3E C 0.0444(3) 0.2399(2) 0.59152(19) 0.0625(9) Uani 1 1 d . . . . .
C3D C 0.9500(3) 0.2348(2) 0.07721(19) 0.0602(8) Uani 1 1 d . . . . .
C4F C 0.3263(2) 0.69546(18) 0.47374(17) 0.0529(7) Uani 1 1 d . . . . .
C4D C 0.9684(3) 0.2971(2) 0.02402(18) 0.0579(8) Uani 1 1 d . . . . .
C4E C -0.0023(3) 0.2991(2) 0.52916(18) 0.0606(8) Uani 1 1 d . . . . .
C4B C 0.3332(2) 0.29200(19) 0.52356(18) 0.0565(8) Uani 1 1 d . . . . .
C4A C 0.3009(3) 0.3007(2) 0.02972(18) 0.0580(8) Uani 1 1 d . . . . .
C5F C 0.3216(2) 0.61350(19) 0.48755(18) 0.0548(7) Uani 1 1 d . . . . .
C5E C 0.0042(3) 0.3805(2) 0.51356(18) 0.0593(8) Uani 1 1 d . . . . .
C5D C 0.9126(3) 0.3804(2) 0.01138(19) 0.0596(8) Uani 1 1 d . . . . .
C5B C 0.3339(2) 0.3751(2) 0.51171(18) 0.0576(8) Uani 1 1 d . . . . .
C5A C 0.2386(3) 0.3818(2) 0.01378(18) 0.0587(8) Uani 1 1 d . . . . .
C6B C 0.5044(2) 0.3555(2) 0.66714(19) 0.0592(8) Uani 1 1 d . . . . .
C6A C 0.3736(3) 0.2860(2) -0.0201(2) 0.0641(9) Uani 1 1 d . . . . .
C6D C 1.0448(3) 0.2825(2) -0.0224(2) 0.0648(9) Uani 1 1 d . . . . .
C7D C 0.7534(2) 0.3585(2) 0.1671(2) 0.0601(8) Uani 1 1 d . . . . .
C7B C 0.5220(3) 0.3115(2) 0.7422(2) 0.0769(11) Uani 1 1 d . . . . .
H7B H 0.499767 0.266538 0.758970 0.092 Uiso 1 1 calc R U . . .
C7A C 0.0910(2) 0.3624(2) 0.17727(19) 0.0572(8) Uani 1 1 d . . . . .
C6F C 0.3910(3) 0.70930(19) 0.52222(19) 0.0583(8) Uani 1 1 d . . . . .
C6E C -0.0666(3) 0.2840(2) 0.4803(2) 0.0661(9) Uani 1 1 d . . . . .
C7E C 0.1661(2) 0.3630(2) 0.67491(19) 0.0595(8) Uani 1 1 d . . . . .
C8D C 0.6768(2) 0.4265(2) 0.1447(2) 0.0610(8) Uani 1 1 d . . . . .
H8D H 0.669075 0.458161 0.095650 0.073 Uiso 1 1 calc R U . . .
C8B C 0.5721(3) 0.3340(3) 0.7919(2) 0.0853(12) Uani 1 1 d . . . . .
H8B H 0.583413 0.303867 0.841566 0.102 Uiso 1 1 calc R U . . .
C8A C 0.1038(3) 0.3217(2) 0.2534(2) 0.0683(9) Uani 1 1 d . . . . .
H8A H 0.159652 0.282258 0.272478 0.082 Uiso 1 1 calc R U . . .
C7F C 0.1620(2) 0.63274(19) 0.32378(18) 0.0555(8) Uani 1 1 d . . . . .
C8E C 0.2058(2) 0.4259(2) 0.6489(2) 0.0646(9) Uani 1 1 d . . . . .
H8E H 0.194825 0.454845 0.598851 0.078 Uiso 1 1 calc R U . . .
C9E C 0.2614(3) 0.4464(2) 0.6961(2) 0.0731(10) Uani 1 1 d . . . . .
H9E H 0.287567 0.488630 0.677633 0.088 Uiso 1 1 calc R U . . .
C9D C 0.6113(3) 0.4480(2) 0.1949(2) 0.0709(10) Uani 1 1 d . . . . .
H9D H 0.559402 0.493141 0.179230 0.085 Uiso 1 1 calc R U . . .
C9B C 0.6052(3) 0.4004(3) 0.7684(2) 0.0787(11) Uani 1 1 d . . . . .
H9B H 0.639570 0.414930 0.801630 0.094 Uiso 1 1 calc R U . . .
C9A C 0.0332(3) 0.3402(3) 0.3002(2) 0.0774(11) Uani 1 1 d . . . . .
H9A H 0.041753 0.312242 0.350502 0.093 Uiso 1 1 calc R U . . .
C8F C 0.1236(2) 0.5689(2) 0.3479(2) 0.0618(8) Uani 1 1 d . . . . .
H8F H 0.133992 0.538524 0.397464 0.074 Uiso 1 1 calc R U . . .
C10E C 0.2780(3) 0.4042(3) 0.7705(2) 0.0773(11) Uani 1 1 d . . . . .
H10E H 0.316560 0.416988 0.802084 0.093 Uiso 1 1 calc R U . . .
C10D C 0.6240(3) 0.4021(3) 0.2681(2) 0.0790(11) Uani 1 1 d . . . . .
H10D H 0.580390 0.416246 0.301877 0.095 Uiso 1 1 calc R U . . .
C10B C 0.5867(3) 0.4453(2) 0.6947(2) 0.0717(10) Uani 1 1 d . . . . .
H10B H 0.608349 0.490722 0.678474 0.086 Uiso 1 1 calc R U . . .
C10A C -0.0495(3) 0.3996(2) 0.2730(2) 0.0756(10) Uani 1 1 d . . . . .
H10A H -0.097287 0.410539 0.304451 0.091 Uiso 1 1 calc R U . . .
C9F C 0.0696(3) 0.5502(2) 0.2979(2) 0.0673(9) Uani 1 1 d . . . . .
H9F H 0.042929 0.507904 0.314547 0.081 Uiso 1 1 calc R U . . .
C11A C -0.0608(3) 0.4428(2) 0.1987(2) 0.0699(10) Uani 1 1 d . . . . .
H11A H -0.115327 0.484518 0.180655 0.084 Uiso 1 1 calc R U . . .
C10F C 0.0549(3) 0.5937(2) 0.2237(2) 0.0749(11) Uani 1 1 d . . . . .
H10F H 0.017920 0.581255 0.190720 0.090 Uiso 1 1 calc R U . . .
C12A C 0.0085(3) 0.4243(2) 0.1509(2) 0.0623(8) Uani 1 1 d . . . . .
H12A H 0.000024 0.453407 0.100944 0.075 Uiso 1 1 calc R U . . .
C11F C 0.0954(3) 0.6553(2) 0.1992(2) 0.0740(10) Uani 1 1 d . . . . .
H11F H 0.086368 0.684320 0.149142 0.089 Uiso 1 1 calc R U . . .
C11E C 0.2370(3) 0.3431(3) 0.7977(2) 0.0803(12) Uani 1 1 d . . . . .
H11E H 0.247023 0.315534 0.848109 0.096 Uiso 1 1 calc R U . . .
C11D C 0.7001(3) 0.3358(3) 0.2913(2) 0.0882(13) Uani 1 1 d . . . . .
H11D H 0.708091 0.305019 0.340700 0.106 Uiso 1 1 calc R U . . .
C11B C 0.5362(2) 0.4233(2) 0.6448(2) 0.0614(8) Uani 1 1 d . . . . .
H11B H 0.523519 0.454616 0.595559 0.074 Uiso 1 1 calc R U . . .
C13A C 0.3580(3) 0.1569(2) 0.1093(2) 0.0657(9) Uani 1 1 d . . . . .
C12F C 0.1491(3) 0.6745(2) 0.2479(2) 0.0659(9) Uani 1 1 d . . . . .
H12F H 0.177115 0.715703 0.230421 0.079 Uiso 1 1 calc R U . . .
C12E C 0.1812(3) 0.3222(2) 0.7513(2) 0.0714(10) Uani 1 1 d . . . . .
H12E H 0.153624 0.281130 0.770639 0.086 Uiso 1 1 calc R U . . .
C12D C 0.7657(3) 0.3142(3) 0.2416(2) 0.0800(11) Uani 1 1 d . . . . .
H12D H 0.818122 0.269756 0.258101 0.096 Uiso 1 1 calc R U . . .
C12B C 0.3976(3) 0.1428(2) 0.5879(2) 0.0645(9) Uani 1 1 d . . . . .
C14A C 0.4061(3) 0.1200(2) 0.1788(2) 0.0796(11) Uani 1 1 d . . . . .
H14A H 0.399153 0.148890 0.215035 0.095 Uiso 1 1 calc R U . . .
C13F C 0.2730(3) 0.84276(19) 0.4012(2) 0.0609(8) Uani 1 1 d . . . . .
C13E C 0.0387(3) 0.1548(2) 0.6087(2) 0.0661(9) Uani 1 1 d . . . . .
C13D C 1.0028(3) 0.1478(2) 0.0878(2) 0.0655(9) Uani 1 1 d . . . . .
C13B C 0.4820(3) 0.0869(2) 0.5841(3) 0.0889(13) Uani 1 1 d . . . . .
H13B H 0.535272 0.103927 0.574427 0.107 Uiso 1 1 calc R U . . .
C15A C 0.4645(4) 0.0409(3) 0.1952(3) 0.0963(14) Uani 1 1 d . . . . .
H15A H 0.497799 0.018169 0.241512 0.116 Uiso 1 1 calc R U . . .
C14F C 0.2842(3) 0.8883(2) 0.3305(2) 0.0796(12) Uani 1 1 d . . . . .
H14F H 0.296937 0.863331 0.291600 0.096 Uiso 1 1 calc R U . . .
C14E C 0.0148(3) 0.1180(3) 0.6787(2) 0.0845(12) Uani 1 1 d . . . . .
H14E H 0.002366 0.146724 0.714966 0.101 Uiso 1 1 calc R U . . .
C14D C 1.0989(3) 0.1202(3) 0.1028(2) 0.0833(12) Uani 1 1 d . . . . .
H14D H 1.132029 0.157138 0.104533 0.100 Uiso 1 1 calc R U . . .
C14B C 0.4867(4) 0.0047(3) 0.5948(3) 0.1005(16) Uani 1 1 d . . . . .
H14B H 0.543437 -0.032385 0.591540 0.121 Uiso 1 1 calc R U . . .
C16A C 0.4738(4) -0.0048(3) 0.1431(3) 0.0941(14) Uani 1 1 d . . . . .
C15F C 0.2768(4) 0.9701(3) 0.3177(3) 0.0917(14) Uani 1 1 d . . . . .
H15F H 0.284797 0.999231 0.270124 0.110 Uiso 1 1 calc R U . . .
C15E C 0.0095(4) 0.0385(3) 0.6945(3) 0.0997(15) Uani 1 1 d . . . . .
H15E H -0.008661 0.015678 0.740936 0.120 Uiso 1 1 calc R U . . .
C15D C 1.1463(4) 0.0382(3) 0.1152(3) 0.0961(15) Uani 1 1 d . . . . .
H15D H 1.210535 0.021180 0.126309 0.115 Uiso 1 1 calc R U . . .
C15B C 0.4097(4) -0.0222(3) 0.6100(3) 0.0938(16) Uani 1 1 d . . . . .
C17A C 0.4243(4) 0.0321(3) 0.0748(3) 0.0950(14) Uani 1 1 d . . . . .
H17A H 0.428540 0.002609 0.039190 0.114 Uiso 1 1 calc R U . . .
C16F C 0.2575(3) 1.0099(2) 0.3742(3) 0.0855(13) Uani 1 1 d . . . . .
C16E C 0.0302(4) -0.0077(3) 0.6434(3) 0.0992(16) Uani 1 1 d . . . . .
C16D C 1.1020(4) -0.0171(3) 0.1116(3) 0.0932(15) Uani 1 1 d . . . . .
C16B C 0.3275(4) 0.0330(3) 0.6131(3) 0.0933(14) Uani 1 1 d . . . . .
H16B H 0.274454 0.015765 0.623124 0.112 Uiso 1 1 calc R U . . .
C18A C 0.3687(3) 0.1116(2) 0.0577(2) 0.0814(12) Uani 1 1 d . . . . .
H18A H 0.337817 0.135060 0.010514 0.098 Uiso 1 1 calc R U . . .
C17F C 0.2471(4) 0.9636(2) 0.4440(3) 0.0889(13) Uani 1 1 d . . . . .
H17F H 0.234662 0.988427 0.483051 0.107 Uiso 1 1 calc R U . . .
C17E C 0.0550(4) 0.0300(3) 0.5744(3) 0.0964(15) Uani 1 1 d . . . . .
H17E H 0.069434 0.000859 0.538475 0.116 Uiso 1 1 calc R U . . .
C17D C 1.0062(4) 0.0097(3) 0.0939(3) 0.0976(15) Uani 1 1 d . . . . .
H17D H 0.974461 -0.027346 0.089435 0.117 Uiso 1 1 calc R U . . .
C17B C 0.3210(3) 0.1147(2) 0.6016(2) 0.0812(12) Uani 1 1 d . . . . .
H17B H 0.263300 0.151362 0.603290 0.097 Uiso 1 1 calc R U . . .
C19A C 0.5372(5) -0.0917(3) 0.1612(4) 0.148(3) Uani 1 1 d . . . . .
H19D H 0.504591 -0.126224 0.147274 0.222 Uiso 1 1 calc R U . . .
H19E H 0.554966 -0.110416 0.213759 0.222 Uiso 1 1 calc R U . . .
H19F H 0.591954 -0.093420 0.133851 0.222 Uiso 1 1 calc R U . . .
C18F C 0.2544(3) 0.8822(2) 0.4576(2) 0.0754(11) Uani 1 1 d . . . . .
H18F H 0.246749 0.853143 0.505374 0.091 Uiso 1 1 calc R U . . .
C18E C 0.0587(3) 0.1091(3) 0.5577(3) 0.0860(12) Uani 1 1 d . . . . .
H18E H 0.075128 0.132207 0.510673 0.103 Uiso 1 1 calc R U . . .
C19D C 1.1524(5) -0.1065(3) 0.1253(3) 0.129(2) Uani 1 1 d . U . . .
H19G H 1.137985 -0.125584 0.083861 0.194 Uiso 1 1 calc R U . . .
H19H H 1.132865 -0.136287 0.170185 0.194 Uiso 1 1 calc R U . . .
H19I H 1.218453 -0.114516 0.130590 0.194 Uiso 1 1 calc R U . . .
C19E C 0.0258(5) -0.0947(3) 0.6615(4) 0.149(3) Uani 1 1 d . . . . .
H19J H 0.077790 -0.127310 0.642030 0.224 Uiso 1 1 calc R U . . .
H19K H -0.031360 -0.096250 0.639155 0.224 Uiso 1 1 calc R U . . .
H19L H 0.027998 -0.115805 0.714661 0.224 Uiso 1 1 calc R U . . .
C19F C 0.2465(4) 1.0996(2) 0.3592(3) 0.1141(19) Uani 1 1 d . . . . .
H19M H 0.240121 1.115139 0.405422 0.171 Uiso 1 1 calc R U . . .
H19N H 0.191963 1.129497 0.326140 0.171 Uiso 1 1 calc R U . . .
H19O H 0.300517 1.111355 0.336506 0.171 Uiso 1 1 calc R U . . .
C18D C 0.9573(3) 0.0915(2) 0.0829(3) 0.0879(13) Uani 1 1 d . . . . .
H18D H 0.892996 0.108217 0.072038 0.106 Uiso 1 1 calc R U . . .
C18B C 0.4181(5) -0.1116(3) 0.6228(3) 0.130(2) Uani 1 1 d . U . . .
H18B H 0.359434 -0.117903 0.608768 0.195 Uiso 1 1 calc R U . . .
H18G H 0.435144 -0.138727 0.674666 0.195 Uiso 1 1 calc R U . . .
H18H H 0.465240 -0.135036 0.593090 0.195 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C14 N2B 1.149(5) . ?
C14 C4B 1.431(5) . ?
C14C C13C 1.379(5) . ?
C14C C15C 1.386(5) . ?
C13C C18C 1.386(5) . ?
C13C C3C 1.489(4) . ?
C12C C11C 1.385(5) . ?
C12C C7C 1.400(5) . ?
C11C C10C 1.372(6) . ?
C10C C9C 1.372(5) . ?
C9C C8C 1.402(5) . ?
C8C C7C 1.386(5) . ?
C7C C1C 1.478(5) . ?
C6C N2C 1.147(5) . ?
C6C C4C 1.435(5) . ?
C5C O1C 1.240(4) . ?
C5C N1C 1.381(4) . ?
C5C C4C 1.442(4) . ?
C4C C3C 1.371(4) . ?
C3C C2C 1.423(5) . ?
C2C C1C 1.366(4) . ?
C1C N1C 1.356(4) . ?
C1B N1B 1.364(4) . ?
C1B C2B 1.370(4) . ?
C1B C6B 1.477(4) . ?
N1B C5B 1.382(4) . ?
O1B C5B 1.249(4) . ?
C1A C2A 1.358(5) . ?
C1A N1A 1.361(4) . ?
C1A C7A 1.480(5) . ?
N1A C5A 1.383(4) . ?
O1A C5A 1.240(4) . ?
C19C C16C 1.521(5) . ?
C18C C17C 1.392(5) . ?
C17C C16C 1.382(6) . ?
C16C C15C 1.379(6) . ?
C2B C3B 1.406(5) . ?
C2A C3A 1.423(5) . ?
C1F C2F 1.364(4) . ?
C1F N1F 1.364(4) . ?
C1F C7F 1.482(4) . ?
O1F C5F 1.241(4) . ?
N1F C5F 1.376(4) . ?
C1E C2E 1.359(5) . ?
C1E N1E 1.363(4) . ?
C1E C7E 1.480(5) . ?
N1E C5E 1.389(4) . ?
O1E C5E 1.244(4) . ?
C1D N1D 1.354(4) . ?
C1D C2D 1.371(5) . ?
C1D C7D 1.484(5) . ?
N1D C5D 1.394(4) . ?
O1D C5D 1.229(4) . ?
N2A C6A 1.154(5) . ?
C3B C4B 1.386(5) . ?
C3B C12B 1.490(4) . ?
C3A C4A 1.376(5) . ?
C3A C13A 1.487(5) . ?
C2F C3F 1.415(4) . ?
N2F C6F 1.151(4) . ?
C2E C3E 1.413(5) . ?
N2E C6E 1.145(5) . ?
C2D C3D 1.418(5) . ?
N2D C6D 1.150(5) . ?
C3F C4F 1.381(4) . ?
C3F C13F 1.476(4) . ?
C3E C4E 1.383(5) . ?
C3E C13E 1.487(5) . ?
C3D C4D 1.376(5) . ?
C3D C13D 1.485(5) . ?
C4F C6F 1.431(5) . ?
C4F C5F 1.431(4) . ?
C4D C6D 1.434(5) . ?
C4D C5D 1.438(5) . ?
C4E C5E 1.428(5) . ?
C4E C6E 1.444(5) . ?
C4B C5B 1.435(4) . ?
C4A C5A 1.436(5) . ?
C4A C6A 1.436(5) . ?
C6B C11B 1.381(5) . ?
C6B C7B 1.399(5) . ?
C7D C8D 1.385(5) . ?
C7D C12D 1.391(5) . ?
C7B C8B 1.386(5) . ?
C7A C12A 1.394(5) . ?
C7A C8A 1.400(5) . ?
C7E C8E 1.387(5) . ?
C7E C12E 1.406(5) . ?
C8D C9D 1.392(5) . ?
C8B C9B 1.373(6) . ?
C8A C9A 1.386(5) . ?
C7F C8F 1.385(5) . ?
C7F C12F 1.401(5) . ?
C8E C9E 1.385(5) . ?
C9E C10E 1.380(5) . ?
C9D C10D 1.379(6) . ?
C9B C10B 1.382(6) . ?
C9A C10A 1.380(6) . ?
C8F C9F 1.387(5) . ?
C10E C11E 1.378(6) . ?
C10D C11D 1.366(6) . ?
C10B C11B 1.389(5) . ?
C10A C11A 1.384(5) . ?
C9F C10F 1.382(5) . ?
C11A C12A 1.386(5) . ?
C10F C11F 1.373(6) . ?
C11F C12F 1.373(5) . ?
C11E C12E 1.380(5) . ?
C11D C12D 1.386(6) . ?
C13A C18A 1.377(5) . ?
C13A C14A 1.387(5) . ?
C12B C17B 1.372(6) . ?
C12B C13B 1.384(6) . ?
C14A C15A 1.387(6) . ?
C13F C18F 1.383(5) . ?
C13F C14F 1.393(5) . ?
C13E C18E 1.374(5) . ?
C13E C14E 1.392(5) . ?
C13D C18D 1.376(5) . ?
C13D C14D 1.388(6) . ?
C13B C14B 1.401(5) . ?
C15A C16A 1.390(6) . ?
C14F C15F 1.379(5) . ?
C14E C15E 1.389(6) . ?
C14D C15D 1.386(6) . ?
C14B C15B 1.368(7) . ?
C16A C17A 1.378(7) . ?
C16A C19A 1.520(6) . ?
C15F C16F 1.389(6) . ?
C15E C16E 1.380(7) . ?
C15D C16D 1.342(7) . ?
C15B C16B 1.352(7) . ?
C15B C18B 1.510(5) . ?
C17A C18A 1.378(6) . ?
C16F C17F 1.383(6) . ?
C16F C19F 1.503(5) . ?
C16E C17E 1.389(7) . ?
C16E C19E 1.513(6) . ?
C16D C17D 1.390(7) . ?
C16D C19D 1.507(6) . ?
C16B C17B 1.383(5) . ?
C17F C18F 1.373(5) . ?
C17E C18E 1.373(6) . ?
C17D C18D 1.391(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
N2B C14 C4B 179.2(5) . . ?
C13C C14C C15C 120.1(4) . . ?
C14C C13C C18C 118.6(3) . . ?
C14C C13C C3C 120.6(3) . . ?
C18C C13C C3C 120.7(3) . . ?
C11C C12C C7C 120.3(4) . . ?
C10C C11C C12C 120.1(4) . . ?
C9C C10C C11C 120.7(4) . . ?
C10C C9C C8C 119.7(4) . . ?
C7C C8C C9C 120.2(3) . . ?
C8C C7C C12C 118.9(3) . . ?
C8C C7C C1C 122.2(3) . . ?
C12C C7C C1C 118.9(3) . . ?
N2C C6C C4C 177.1(4) . . ?
O1C C5C N1C 120.6(3) . . ?
O1C C5C C4C 124.0(3) . . ?
N1C C5C C4C 115.3(3) . . ?
C3C C4C C6C 122.5(3) . . ?
C3C C4C C5C 121.5(3) . . ?
C6C C4C C5C 115.9(3) . . ?
C4C C3C C2C 118.6(3) . . ?
C4C C3C C13C 123.4(3) . . ?
C2C C3C C13C 117.9(3) . . ?
C1C C2C C3C 120.6(3) . . ?
N1C C1C C2C 119.2(3) . . ?
N1C C1C C7C 118.2(3) . . ?
C2C C1C C7C 122.7(3) . . ?
N1B C1B C2B 119.3(3) . . ?
N1B C1B C6B 117.4(3) . . ?
C2B C1B C6B 123.3(3) . . ?
C1B N1B C5B 123.9(3) . . ?
C2A C1A N1A 119.2(3) . . ?
C2A C1A C7A 122.6(3) . . ?
N1A C1A C7A 118.2(3) . . ?
C1A N1A C5A 124.5(3) . . ?
C13C C18C C17C 120.4(4) . . ?
C16C C17C C18C 121.4(4) . . ?
C15C C16C C17C 117.1(4) . . ?
C15C C16C C19C 121.2(5) . . ?
C17C C16C C19C 121.7(5) . . ?
C16C C15C C14C 122.3(4) . . ?
C1C N1C C5C 124.6(3) . . ?
C1B C2B C3B 120.8(3) . . ?
C1A C2A C3A 120.7(3) . . ?
C2F C1F N1F 118.8(3) . . ?
C2F C1F C7F 122.5(3) . . ?
N1F C1F C7F 118.7(3) . . ?
C1F N1F C5F 124.7(3) . . ?
C2E C1E N1E 119.4(3) . . ?
C2E C1E C7E 123.0(3) . . ?
N1E C1E C7E 117.6(3) . . ?
C1E N1E C5E 124.1(3) . . ?
N1D C1D C2D 119.4(3) . . ?
N1D C1D C7D 117.8(3) . . ?
C2D C1D C7D 122.8(3) . . ?
C1D N1D C5D 124.7(3) . . ?
C4B C3B C2B 118.6(3) . . ?
C4B C3B C12B 122.2(3) . . ?
C2B C3B C12B 119.2(3) . . ?
C4A C3A C2A 118.5(3) . . ?
C4A C3A C13A 122.5(3) . . ?
C2A C3A C13A 119.0(3) . . ?
C1F C2F C3F 121.0(3) . . ?
C1E C2E C3E 120.6(3) . . ?
C1D C2D C3D 120.3(3) . . ?
C4F C3F C2F 118.2(3) . . ?
C4F C3F C13F 123.6(3) . . ?
C2F C3F C13F 118.2(3) . . ?
C4E C3E C2E 118.8(3) . . ?
C4E C3E C13E 122.4(3) . . ?
C2E C3E C13E 118.8(3) . . ?
C4D C3D C2D 118.4(3) . . ?
C4D C3D C13D 123.2(3) . . ?
C2D C3D C13D 118.3(3) . . ?
C3F C4F C6F 122.0(3) . . ?
C3F C4F C5F 121.8(3) . . ?
C6F C4F C5F 116.1(3) . . ?
C3D C4D C6D 121.5(3) . . ?
C3D C4D C5D 122.4(3) . . ?
C6D C4D C5D 116.1(3) . . ?
C3E C4E C5E 121.5(3) . . ?
C3E C4E C6E 121.9(3) . . ?
C5E C4E C6E 116.4(3) . . ?
C3B C4B C14 122.2(3) . . ?
C3B C4B C5B 121.3(3) . . ?
C14 C4B C5B 116.5(3) . . ?
C3A C4A C5A 121.6(3) . . ?
C3A C4A C6A 121.6(3) . . ?
C5A C4A C6A 116.6(3) . . ?
O1F C5F N1F 120.2(3) . . ?
O1F C5F C4F 124.4(3) . . ?
N1F C5F C4F 115.4(3) . . ?
O1E C5E N1E 119.8(3) . . ?
O1E C5E C4E 124.8(3) . . ?
N1E C5E C4E 115.4(3) . . ?
O1D C5D N1D 120.3(3) . . ?
O1D C5D C4D 125.2(3) . . ?
N1D C5D C4D 114.5(3) . . ?
O1B C5B N1B 120.0(3) . . ?
O1B C5B C4B 124.1(3) . . ?
N1B C5B C4B 115.9(3) . . ?
O1A C5A N1A 119.8(3) . . ?
O1A C5A C4A 124.9(3) . . ?
N1A C5A C4A 115.3(3) . . ?
C11B C6B C7B 117.9(3) . . ?
C11B C6B C1B 123.0(3) . . ?
C7B C6B C1B 119.1(3) . . ?
N2A C6A C4A 178.8(4) . . ?
N2D C6D C4D 178.5(4) . . ?
C8D C7D C12D 118.6(4) . . ?
C8D C7D C1D 122.6(3) . . ?
C12D C7D C1D 118.7(3) . . ?
C8B C7B C6B 120.9(4) . . ?
C12A C7A C8A 118.7(3) . . ?
C12A C7A C1A 122.3(3) . . ?
C8A C7A C1A 119.0(3) . . ?
N2F C6F C4F 178.1(4) . . ?
N2E C6E C4E 178.8(4) . . ?
C8E C7E C12E 118.2(3) . . ?
C8E C7E C1E 122.9(3) . . ?
C12E C7E C1E 119.0(3) . . ?
C7D C8D C9D 120.7(4) . . ?
C9B C8B C7B 120.5(4) . . ?
C9A C8A C7A 120.1(4) . . ?
C8F C7F C12F 118.6(3) . . ?
C8F C7F C1F 122.3(3) . . ?
C12F C7F C1F 119.1(3) . . ?
C9E C8E C7E 121.1(4) . . ?
C10E C9E C8E 120.1(4) . . ?
C10D C9D C8D 119.6(4) . . ?
C8B C9B C10B 119.2(4) . . ?
C10A C9A C8A 120.7(4) . . ?
C7F C8F C9F 119.9(4) . . ?
C11E C10E C9E 119.4(4) . . ?
C11D C10D C9D 120.3(4) . . ?
C9B C10B C11B 120.5(4) . . ?
C9A C10A C11A 119.4(4) . . ?
C10F C9F C8F 120.8(4) . . ?
C10A C11A C12A 120.5(4) . . ?
C11F C10F C9F 119.5(4) . . ?
C11A C12A C7A 120.4(4) . . ?
C12F C11F C10F 120.4(4) . . ?
C10E C11E C12E 121.0(4) . . ?
C10D C11D C12D 120.4(4) . . ?
C6B C11B C10B 120.9(4) . . ?
C18A C13A C14A 117.6(4) . . ?
C18A C13A C3A 121.6(4) . . ?
C14A C13A C3A 120.8(3) . . ?
C11F C12F C7F 120.7(4) . . ?
C11E C12E C7E 120.1(4) . . ?
C11D C12D C7D 120.4(4) . . ?
C17B C12B C13B 117.8(4) . . ?
C17B C12B C3B 123.0(4) . . ?
C13B C12B C3B 119.2(4) . . ?
C13A C14A C15A 121.2(4) . . ?
C18F C13F C14F 117.9(3) . . ?
C18F C13F C3F 121.1(3) . . ?
C14F C13F C3F 121.0(3) . . ?
C18E C13E C14E 117.6(4) . . ?
C18E C13E C3E 121.9(4) . . ?
C14E C13E C3E 120.5(4) . . ?
C18D C13D C14D 117.5(4) . . ?
C18D C13D C3D 120.5(4) . . ?
C14D C13D C3D 122.0(4) . . ?
C12B C13B C14B 119.7(5) . . ?
C14A C15A C16A 120.7(5) . . ?
C15F C14F C13F 120.7(4) . . ?
C15E C14E C13E 120.4(4) . . ?
C15D C14D C13D 120.9(5) . . ?
C15B C14B C13B 121.4(5) . . ?
C17A C16A C15A 117.4(4) . . ?
C17A C16A C19A 121.8(5) . . ?
C15A C16A C19A 120.8(5) . . ?
C14F C15F C16F 121.5(4) . . ?
C16E C15E C14E 122.1(5) . . ?
C16D C15D C14D 121.8(5) . . ?
C16B C15B C14B 118.3(4) . . ?
C16B C15B C18B 121.9(6) . . ?
C14B C15B C18B 119.8(5) . . ?
C16A C17A C18A 121.7(4) . . ?
C17F C16F C15F 116.9(4) . . ?
C17F C16F C19F 121.9(4) . . ?
C15F C16F C19F 121.2(5) . . ?
C15E C16E C17E 116.5(4) . . ?
C15E C16E C19E 121.9(6) . . ?
C17E C16E C19E 121.7(5) . . ?
C15D C16D C17D 118.2(4) . . ?
C15D C16D C19D 122.4(6) . . ?
C17D C16D C19D 119.3(5) . . ?
C15B C16B C17B 121.2(5) . . ?
C13A C18A C17A 121.3(4) . . ?
C18F C17F C16F 122.2(4) . . ?
C18E C17E C16E 121.9(5) . . ?
C16D C17D C18D 120.8(5) . . ?
C12B C17B C16B 121.5(4) . . ?
C17F C18F C13F 120.8(4) . . ?
C17E C18E C13E 121.6(5) . . ?
C13D C18D C17D 120.8(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
C15C C14C C13C C18C -0.6(7) . . . . ?
C15C C14C C13C C3C -177.8(4) . . . . ?
C7C C12C C11C C10C -0.5(6) . . . . ?
C12C C11C C10C C9C -0.9(6) . . . . ?
C11C C10C C9C C8C 0.3(6) . . . . ?
C10C C9C C8C C7C 1.5(5) . . . . ?
C9C C8C C7C C12C -2.8(5) . . . . ?
C9C C8C C7C C1C 177.9(3) . . . . ?
C11C C12C C7C C8C 2.3(5) . . . . ?
C11C C12C C7C C1C -178.4(3) . . . . ?
O1C C5C C4C C3C 179.2(3) . . . . ?
N1C C5C C4C C3C 1.6(5) . . . . ?
O1C C5C C4C C6C 2.1(5) . . . . ?
N1C C5C C4C C6C -175.5(3) . . . . ?
C6C C4C C3C C2C 173.8(3) . . . . ?
C5C C4C C3C C2C -3.1(5) . . . . ?
C6C C4C C3C C13C -7.5(5) . . . . ?
C5C C4C C3C C13C 175.6(3) . . . . ?
C14C C13C C3C C4C -49.4(5) . . . . ?
C18C C13C C3C C4C 133.5(4) . . . . ?
C14C C13C C3C C2C 129.4(4) . . . . ?
C18C C13C C3C C2C -47.8(5) . . . . ?
C4C C3C C2C C1C 0.9(5) . . . . ?
C13C C3C C2C C1C -177.9(3) . . . . ?
C3C C2C C1C N1C 2.9(5) . . . . ?
C3C C2C C1C C7C -178.9(3) . . . . ?
C8C C7C C1C N1C 28.3(5) . . . . ?
C12C C7C C1C N1C -150.9(3) . . . . ?
C8C C7C C1C C2C -149.9(3) . . . . ?
C12C C7C C1C C2C 30.8(5) . . . . ?
C2B C1B N1B C5B 4.3(5) . . . . ?
C6B C1B N1B C5B -175.1(3) . . . . ?
C2A C1A N1A C5A -3.2(5) . . . . ?
C7A C1A N1A C5A 178.5(3) . . . . ?
C14C C13C C18C C17C 0.4(7) . . . . ?
C3C C13C C18C C17C 177.6(4) . . . . ?
C13C C18C C17C C16C 0.2(8) . . . . ?
C18C C17C C16C C15C -0.5(8) . . . . ?
C18C C17C C16C C19C -179.4(5) . . . . ?
C17C C16C C15C C14C 0.2(8) . . . . ?
C19C C16C C15C C14C 179.2(5) . . . . ?
C13C C14C C15C C16C 0.3(8) . . . . ?
C2C C1C N1C C5C -4.6(5) . . . . ?
C7C C1C N1C C5C 177.1(3) . . . . ?
O1C C5C N1C C1C -175.4(3) . . . . ?
C4C C5C N1C C1C 2.4(5) . . . . ?
N1B C1B C2B C3B -4.5(6) . . . . ?
C6B C1B C2B C3B 174.8(3) . . . . ?
N1A C1A C2A C3A 0.9(5) . . . . ?
C7A C1A C2A C3A 179.2(3) . . . . ?
C2F C1F N1F C5F -3.7(5) . . . . ?
C7F C1F N1F C5F 177.8(3) . . . . ?
C2E C1E N1E C5E 3.1(5) . . . . ?
C7E C1E N1E C5E -177.7(3) . . . . ?
C2D C1D N1D C5D -5.4(5) . . . . ?
C7D C1D N1D C5D 174.1(3) . . . . ?
C1B C2B C3B C4B 0.5(6) . . . . ?
C1B C2B C3B C12B -179.0(3) . . . . ?
C1A C2A C3A C4A 0.5(5) . . . . ?
C1A C2A C3A C13A -178.4(3) . . . . ?
N1F C1F C2F C3F 2.2(5) . . . . ?
C7F C1F C2F C3F -179.5(3) . . . . ?
N1E C1E C2E C3E -0.8(6) . . . . ?
C7E C1E C2E C3E -179.8(3) . . . . ?
N1D C1D C2D C3D 5.9(5) . . . . ?
C7D C1D C2D C3D -173.5(3) . . . . ?
C1F C2F C3F C4F 1.0(5) . . . . ?
C1F C2F C3F C13F -177.2(3) . . . . ?
C1E C2E C3E C4E -0.5(6) . . . . ?
C1E C2E C3E C13E 178.9(3) . . . . ?
C1D C2D C3D C4D -2.0(6) . . . . ?
C1D C2D C3D C13D 179.4(3) . . . . ?
C2F C3F C4F C6F 173.1(3) . . . . ?
C13F C3F C4F C6F -8.8(5) . . . . ?
C2F C3F C4F C5F -2.9(5) . . . . ?
C13F C3F C4F C5F 175.3(3) . . . . ?
C2D C3D C4D C6D 177.6(3) . . . . ?
C13D C3D C4D C6D -3.9(6) . . . . ?
C2D C3D C4D C5D -2.7(5) . . . . ?
C13D C3D C4D C5D 175.9(3) . . . . ?
C2E C3E C4E C5E -0.5(6) . . . . ?
C13E C3E C4E C5E -179.9(3) . . . . ?
C2E C3E C4E C6E -174.8(4) . . . . ?
C13E C3E C4E C6E 5.9(6) . . . . ?
C2B C3B C4B C14 -177.2(4) . . . . ?
C12B C3B C4B C14 2.3(6) . . . . ?
C2B C3B C4B C5B 3.7(5) . . . . ?
C12B C3B C4B C5B -176.7(3) . . . . ?
C2A C3A C4A C5A 0.1(5) . . . . ?
C13A C3A C4A C5A 179.0(3) . . . . ?
C2A C3A C4A C6A 175.4(3) . . . . ?
C13A C3A C4A C6A -5.7(5) . . . . ?
C1F N1F C5F O1F -176.8(3) . . . . ?
C1F N1F C5F C4F 1.9(5) . . . . ?
C3F C4F C5F O1F -179.9(3) . . . . ?
C6F C4F C5F O1F 3.9(5) . . . . ?
C3F C4F C5F N1F 1.5(5) . . . . ?
C6F C4F C5F N1F -174.7(3) . . . . ?
C1E N1E C5E O1E 175.7(3) . . . . ?
C1E N1E C5E C4E -3.9(5) . . . . ?
C3E C4E C5E O1E -177.1(4) . . . . ?
C6E C4E C5E O1E -2.5(6) . . . . ?
C3E C4E C5E N1E 2.5(5) . . . . ?
C6E C4E C5E N1E 177.1(3) . . . . ?
C1D N1D C5D O1D -178.0(3) . . . . ?
C1D N1D C5D C4D 0.8(5) . . . . ?
C3D C4D C5D O1D -178.0(3) . . . . ?
C6D C4D C5D O1D 1.8(5) . . . . ?
C3D C4D C5D N1D 3.2(5) . . . . ?
C6D C4D C5D N1D -177.0(3) . . . . ?
C1B N1B C5B O1B 178.4(3) . . . . ?
C1B N1B C5B C4B -0.1(5) . . . . ?
C3B C4B C5B O1B 177.6(4) . . . . ?
C14 C4B C5B O1B -1.6(6) . . . . ?
C3B C4B C5B N1B -3.9(5) . . . . ?
C14 C4B C5B N1B 176.9(3) . . . . ?
C1A N1A C5A O1A -176.0(3) . . . . ?
C1A N1A C5A C4A 3.6(5) . . . . ?
C3A C4A C5A O1A 177.6(3) . . . . ?
C6A C4A C5A O1A 2.1(5) . . . . ?
C3A C4A C5A N1A -2.0(5) . . . . ?
C6A C4A C5A N1A -177.6(3) . . . . ?
N1B C1B C6B C11B -30.6(5) . . . . ?
C2B C1B C6B C11B 150.0(4) . . . . ?
N1B C1B C6B C7B 146.8(4) . . . . ?
C2B C1B C6B C7B -32.6(6) . . . . ?
N1D C1D C7D C8D 30.1(5) . . . . ?
C2D C1D C7D C8D -150.5(4) . . . . ?
N1D C1D C7D C12D -146.6(4) . . . . ?
C2D C1D C7D C12D 32.8(5) . . . . ?
C11B C6B C7B C8B -1.9(6) . . . . ?
C1B C6B C7B C8B -179.4(4) . . . . ?
C2A C1A C7A C12A -152.8(3) . . . . ?
N1A C1A C7A C12A 25.5(5) . . . . ?
C2A C1A C7A C8A 27.3(5) . . . . ?
N1A C1A C7A C8A -154.3(3) . . . . ?
C2E C1E C7E C8E 153.0(4) . . . . ?
N1E C1E C7E C8E -26.1(5) . . . . ?
C2E C1E C7E C12E -27.4(6) . . . . ?
N1E C1E C7E C12E 153.5(3) . . . . ?
C12D C7D C8D C9D -2.8(5) . . . . ?
C1D C7D C8D C9D -179.4(3) . . . . ?
C6B C7B C8B C9B 0.3(7) . . . . ?
C12A C7A C8A C9A 3.4(6) . . . . ?
C1A C7A C8A C9A -176.7(3) . . . . ?
C2F C1F C7F C8F -150.4(4) . . . . ?
N1F C1F C7F C8F 28.0(5) . . . . ?
C2F C1F C7F C12F 30.8(5) . . . . ?
N1F C1F C7F C12F -150.9(3) . . . . ?
C12E C7E C8E C9E 2.2(6) . . . . ?
C1E C7E C8E C9E -178.2(3) . . . . ?
C7E C8E C9E C10E -0.2(6) . . . . ?
C7D C8D C9D C10D 1.4(5) . . . . ?
C7B C8B C9B C10B 1.0(7) . . . . ?
C7A C8A C9A C10A -1.2(6) . . . . ?
C12F C7F C8F C9F -3.2(5) . . . . ?
C1F C7F C8F C9F 177.9(3) . . . . ?
C8E C9E C10E C11E -1.6(7) . . . . ?
C8D C9D C10D C11D 0.0(6) . . . . ?
C8B C9B C10B C11B -0.6(6) . . . . ?
C8A C9A C10A C11A -2.0(6) . . . . ?
C7F C8F C9F C10F 1.2(6) . . . . ?
C9A C10A C11A C12A 2.8(6) . . . . ?
C8F C9F C10F C11F 0.9(6) . . . . ?
C10A C11A C12A C7A -0.6(6) . . . . ?
C8A C7A C12A C11A -2.6(5) . . . . ?
C1A C7A C12A C11A 177.6(3) . . . . ?
C9F C10F C11F C12F -0.8(6) . . . . ?
C9E C10E C11E C12E 1.4(7) . . . . ?
C9D C10D C11D C12D 0.2(7) . . . . ?
C7B C6B C11B C10B 2.2(6) . . . . ?
C1B C6B C11B C10B 179.6(3) . . . . ?
C9B C10B C11B C6B -1.0(6) . . . . ?
C4A C3A C13A C18A -52.5(6) . . . . ?
C2A C3A C13A C18A 126.4(4) . . . . ?
C4A C3A C13A C14A 129.2(4) . . . . ?
C2A C3A C13A C14A -51.9(5) . . . . ?
C10F C11F C12F C7F -1.3(6) . . . . ?
C8F C7F C12F C11F 3.3(6) . . . . ?
C1F C7F C12F C11F -177.8(3) . . . . ?
C10E C11E C12E C7E 0.5(7) . . . . ?
C8E C7E C12E C11E -2.3(6) . . . . ?
C1E C7E C12E C11E 178.1(4) . . . . ?
C10D C11D C12D C7D -1.6(7) . . . . ?
C8D C7D C12D C11D 2.9(6) . . . . ?
C1D C7D C12D C11D 179.6(4) . . . . ?
C4B C3B C12B C17B -55.9(5) . . . . ?
C2B C3B C12B C17B 123.7(4) . . . . ?
C4B C3B C12B C13B 124.3(4) . . . . ?
C2B C3B C12B C13B -56.2(5) . . . . ?
C18A C13A C14A C15A 1.3(7) . . . . ?
C3A C13A C14A C15A 179.7(4) . . . . ?
C4F C3F C13F C18F -50.0(5) . . . . ?
C2F C3F C13F C18F 128.2(4) . . . . ?
C4F C3F C13F C14F 133.4(4) . . . . ?
C2F C3F C13F C14F -48.4(5) . . . . ?
C4E C3E C13E C18E 53.8(6) . . . . ?
C2E C3E C13E C18E -125.6(4) . . . . ?
C4E C3E C13E C14E -127.8(4) . . . . ?
C2E C3E C13E C14E 52.8(6) . . . . ?
C4D C3D C13D C18D -122.8(4) . . . . ?
C2D C3D C13D C18D 55.8(5) . . . . ?
C4D C3D C13D C14D 57.1(5) . . . . ?
C2D C3D C13D C14D -124.3(4) . . . . ?
C17B C12B C13B C14B -0.6(6) . . . . ?
C3B C12B C13B C14B 179.3(4) . . . . ?
C13A C14A C15A C16A -2.3(8) . . . . ?
C18F C13F C14F C15F -0.1(6) . . . . ?
C3F C13F C14F C15F 176.5(4) . . . . ?
C18E C13E C14E C15E -1.6(7) . . . . ?
C3E C13E C14E C15E 179.9(4) . . . . ?
C18D C13D C14D C15D -2.5(6) . . . . ?
C3D C13D C14D C15D 177.6(4) . . . . ?
C12B C13B C14B C15B -0.8(7) . . . . ?
C14A C15A C16A C17A 1.2(8) . . . . ?
C14A C15A C16A C19A -179.6(5) . . . . ?
C13F C14F C15F C16F -0.2(7) . . . . ?
C13E C14E C15E C16E 2.2(8) . . . . ?
C13D C14D C15D C16D 1.6(7) . . . . ?
C13B C14B C15B C16B 1.2(7) . . . . ?
C13B C14B C15B C18B -178.7(4) . . . . ?
C15A C16A C17A C18A 1.0(8) . . . . ?
C19A C16A C17A C18A -178.3(5) . . . . ?
C14F C15F C16F C17F 0.6(8) . . . . ?
C14F C15F C16F C19F -178.1(5) . . . . ?
C14E C15E C16E C17E -1.3(8) . . . . ?
C14E C15E C16E C19E 179.0(5) . . . . ?
C14D C15D C16D C17D 0.9(8) . . . . ?
C14D C15D C16D C19D -179.7(4) . . . . ?
C14B C15B C16B C17B -0.3(7) . . . . ?
C18B C15B C16B C17B 179.7(4) . . . . ?
C14A C13A C18A C17A 0.8(7) . . . . ?
C3A C13A C18A C17A -177.5(4) . . . . ?
C16A C17A C18A C13A -2.0(8) . . . . ?
C15F C16F C17F C18F -0.5(8) . . . . ?
C19F C16F C17F C18F 178.1(5) . . . . ?
C15E C16E C17E C18E 0.0(8) . . . . ?
C19E C16E C17E C18E 179.7(5) . . . . ?
C15D C16D C17D C18D -2.2(8) . . . . ?
C19D C16D C17D C18D 178.3(4) . . . . ?
C13B C12B C17B C16B 1.5(6) . . . . ?
C3B C12B C17B C16B -178.3(4) . . . . ?
C15B C16B C17B C12B -1.1(7) . . . . ?
C16F C17F C18F C13F 0.1(7) . . . . ?
C14F C13F C18F C17F 0.2(6) . . . . ?
C3F C13F C18F C17F -176.5(4) . . . . ?
C16E C17E C18E C13E 0.5(8) . . . . ?
C14E C13E C18E C17E 0.3(7) . . . . ?
C3E C13E C18E C17E 178.8(4) . . . . ?
C14D C13D C18D C17D 1.1(7) . . . . ?
C3D C13D C18D C17D -179.0(4) . . . . ?
C16D C17D C18D C13D 1.2(7) . . . . ?

_refine_diff_density_max         0.402
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.064



####################################################################### 
# 
# 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_Compound_4b
_database_code_depnum_ccdc_archive 'CCDC 2335844'
loop_
_audit_author_name
_audit_author_address
'Mario Macias'
;Departamento de Quimica, Universidad de los Andes, Bogota
Colombia
;
_audit_update_record             
;
2024-07-19 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H11 Br N2 O'
_chemical_formula_sum            'C18 H11 Br N2 O'
_chemical_formula_weight         351.19

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'
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'
Br Br -0.6763 1.2805 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y-1/2, -z-1/2'

_cell_length_a                   18.7005(14)
_cell_length_b                   14.5206(12)
_cell_length_c                   34.471(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.606(8)
_cell_angle_gamma                90
_cell_volume                     9057.7(12)
_cell_formula_units_Z            24
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8232
_cell_measurement_theta_min      3.8250
_cell_measurement_theta_max      76.1370

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_F_000             4224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    3.730
_shelx_estimated_absorpt_T_min   0.523
_shelx_estimated_absorpt_T_max   0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.11223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   
'SuperNova (Cu) micro-focus sealed X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.6144
_diffrn_reflns_number            39338
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         3.903
_diffrn_reflns_theta_max         72.127
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             17698
_reflns_number_gt                8570
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17698
_refine_ls_number_parameters     1217
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.1039
_refine_ls_wR_factor_ref         0.3747
_refine_ls_wR_factor_gt          0.3029
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1C C 0.5314(2) 0.3984(3) 0.41508(15) 0.0535(10) Uani 1 1 d . . . . .
C2C C 0.4997(3) 0.3742(4) 0.37611(16) 0.0608(11) Uani 1 1 d . . . . .
H2C H 0.514882 0.403111 0.355456 0.073 Uiso 1 1 calc R U . . .
C3C C 0.4449(3) 0.3063(4) 0.36707(15) 0.0566(11) Uani 1 1 d . . . . .
C4C C 0.4221(2) 0.2643(4) 0.39760(15) 0.0565(11) Uani 1 1 d . . . . .
C5C C 0.4512(2) 0.2928(4) 0.43874(15) 0.0560(11) Uani 1 1 d . . . . .
C6C C 0.3689(3) 0.1919(4) 0.39114(15) 0.0578(11) Uani 1 1 d . . . . .
C13C C 0.4120(2) 0.2823(4) 0.32433(15) 0.0580(11) Uani 1 1 d . . . . .
C12C C 0.6432(4) 0.4690(4) 0.4014(2) 0.0766(15) Uani 1 1 d . . . . .
H12C H 0.633650 0.437021 0.377231 0.092 Uiso 1 1 calc R U . . .
C11C C 0.7043(4) 0.5247(5) 0.4129(3) 0.092(2) Uani 1 1 d . . . . .
H11C H 0.736623 0.529092 0.396355 0.111 Uiso 1 1 calc R U . . .
C10C C 0.7193(3) 0.5748(5) 0.4484(2) 0.0782(16) Uani 1 1 d . . . . .
H10C H 0.760546 0.612894 0.455404 0.094 Uiso 1 1 calc R U . . .
C9C C 0.6720(3) 0.5668(4) 0.4728(2) 0.0738(15) Uani 1 1 d . . . . .
H9C H 0.681552 0.599688 0.496704 0.089 Uiso 1 1 calc R U . . .
C8C C 0.6101(3) 0.5105(4) 0.46254(16) 0.0614(12) Uani 1 1 d . . . . .
H8C H 0.578751 0.505920 0.479524 0.074 Uiso 1 1 calc R U . . .
C7C C 0.5950(2) 0.4610(3) 0.42690(16) 0.0566(11) Uani 1 1 d . . . . .
C14C C 0.3782(4) 0.3498(5) 0.29721(18) 0.0786(16) Uani 1 1 d . . . . .
H14C H 0.375240 0.409901 0.305977 0.094 Uiso 1 1 calc R U . . .
C15C C 0.3489(4) 0.3279(5) 0.25704(19) 0.0845(18) Uani 1 1 d . . . . .
H15C H 0.326763 0.373233 0.238895 0.101 Uiso 1 1 calc R U . . .
C16C C 0.3528(3) 0.2397(5) 0.24459(17) 0.0737(15) Uani 1 1 d . . . . .
C1F C 0.0442(2) 0.4350(3) 0.41963(14) 0.0520(10) Uani 1 1 d . . . . .
O1F O -0.0688(2) 0.5599(3) 0.46985(11) 0.0709(10) Uani 1 1 d . . . . .
Br1F Br -0.1831(2) 0.6112(3) 0.19285(8) 0.0994(13) Uani 0.60(3) 1 d D U P A 1
Br2F Br -0.1780(4) 0.6091(5) 0.19261(10) 0.113(2) Uani 0.40(3) 1 d D U P A 2
N1F N 0.0121(2) 0.4680(3) 0.44833(12) 0.0538(9) Uani 1 1 d . . . . .
H1F H 0.028578 0.447772 0.472375 0.065 Uiso 1 1 calc R U . . .
C1E C 0.0513(2) 0.1030(4) 0.42301(15) 0.0561(11) Uani 1 1 d . . . . .
O1E O -0.0643(2) 0.2171(3) 0.47476(12) 0.0713(10) Uani 1 1 d . . . . .
Br1E Br -0.1316(6) 0.3441(4) 0.20131(15) 0.1158(16) Uani 0.60(3) 1 d D U P A 1
Br2E Br -0.1576(9) 0.3214(13) 0.2022(2) 0.127(3) Uani 0.40(3) 1 d D U P A 2
N1E N 0.0172(2) 0.1298(3) 0.45135(13) 0.0558(9) Uani 1 1 d . . . . .
H1E H 0.031374 0.104610 0.474612 0.067 Uiso 1 1 calc R U . . .
C1D C 0.0307(3) 0.7695(3) 0.41356(16) 0.0576(11) Uani 1 1 d . . . . .
O1D O -0.0673(2) 0.9110(3) 0.46581(12) 0.0736(10) Uani 1 1 d . . . . .
Br1D Br -0.19020(5) 0.95796(9) 0.18816(2) 0.1179(4) Uani 1 1 d . . . . .
N1D N 0.0048(2) 0.8094(3) 0.44278(12) 0.0569(9) Uani 1 1 d . . . . .
H1D H 0.022696 0.790546 0.466938 0.068 Uiso 1 1 calc R U . . .
O1C O 0.4306(2) 0.2608(3) 0.46728(12) 0.0756(11) Uani 1 1 d . . . . .
Br1C Br 0.31050(5) 0.21260(9) 0.18964(2) 0.1153(4) Uani 1 1 d . . . . .
N1C N 0.5047(2) 0.3601(3) 0.44443(12) 0.0560(9) Uani 1 1 d . . . . .
H1C H 0.522584 0.379333 0.468521 0.067 Uiso 1 1 calc R U . . .
C1B C 0.5490(2) 0.7344(3) 0.42163(15) 0.0542(10) Uani 1 1 d . . . . .
O1B O 0.4361(2) 0.6132(3) 0.47280(11) 0.0719(10) Uani 1 1 d . . . . .
Br1B Br 0.31989(6) 0.55571(7) 0.19540(2) 0.1044(3) Uani 1 1 d . . . . .
N1B N 0.5168(2) 0.7027(3) 0.45033(12) 0.0538(9) Uani 1 1 d . . . . .
H1B H 0.533392 0.723676 0.474239 0.065 Uiso 1 1 calc R U . . .
C1A C 0.5469(2) 0.0596(4) 0.41970(16) 0.0580(11) Uani 1 1 d . . . . .
O1A O 0.4322(2) -0.0602(3) 0.46997(13) 0.0747(11) Uani 1 1 d . . . . .
C18C C 0.4136(3) 0.1932(4) 0.31026(19) 0.0761(15) Uani 1 1 d . . . . .
H18C H 0.435325 0.147097 0.328080 0.091 Uiso 1 1 calc R U . . .
C17C C 0.3838(3) 0.1709(5) 0.27027(18) 0.0778(15) Uani 1 1 d . . . . .
H17C H 0.384888 0.110677 0.261259 0.093 Uiso 1 1 calc R U . . .
Br1A Br 0.3682(5) -0.1831(5) 0.19784(14) 0.1147(14) Uani 0.60(3) 1 d D U P A 1
Br2A Br 0.3438(11) -0.1586(14) 0.19682(18) 0.138(4) Uani 0.40(3) 1 d D U P A 2
N1A N 0.5130(2) 0.0308(3) 0.44767(14) 0.0594(10) Uani 1 1 d . . . . .
H1A H 0.526898 0.055170 0.471110 0.071 Uiso 1 1 calc R U . . .
C2B C 0.5206(3) 0.7054(4) 0.38265(15) 0.0568(11) Uani 1 1 d . . . . .
H2B H 0.541472 0.726474 0.362517 0.068 Uiso 1 1 calc R U . . .
N2B N 0.3329(2) 0.4832(4) 0.39256(16) 0.0710(12) Uani 1 1 d . . . . .
C2A C 0.5232(3) 0.0245(4) 0.38123(16) 0.0587(11) Uani 1 1 d . . . . .
H2A H 0.545662 0.044268 0.361504 0.070 Uiso 1 1 calc R U . . .
N2A N 0.3353(3) -0.1980(4) 0.3895(2) 0.0799(15) Uani 1 1 d . . . . .
C2F C 0.0158(3) 0.4615(4) 0.38084(15) 0.0574(11) Uani 1 1 d . . . . .
H2F H 0.036190 0.438443 0.360830 0.069 Uiso 1 1 calc R U . . .
N2F N -0.1706(3) 0.6873(4) 0.38918(16) 0.0723(12) Uani 1 1 d . . . . .
C2E C 0.0265(3) 0.1388(4) 0.38500(16) 0.0591(11) Uani 1 1 d . . . . .
H2E H 0.048333 0.119821 0.364908 0.071 Uiso 1 1 calc R U . . .
N2E N -0.1605(3) 0.3599(4) 0.3953(2) 0.0812(15) Uani 1 1 d . . . . .
C2D C -0.0008(3) 0.7942(4) 0.37440(16) 0.0595(11) Uani 1 1 d . . . . .
H2D H 0.014295 0.764996 0.353777 0.071 Uiso 1 1 calc R U . . .
N2D N -0.1728(3) 1.0379(4) 0.38389(17) 0.0759(13) Uani 1 1 d . . . . .
N2C N 0.3267(3) 0.1327(4) 0.38577(17) 0.0787(14) Uani 1 1 d . . . . .
C3B C 0.4607(2) 0.6447(3) 0.37313(14) 0.0535(10) Uani 1 1 d . . . . .
C3A C 0.4656(3) -0.0408(4) 0.37153(16) 0.0598(11) Uani 1 1 d . . . . .
C3F C -0.0440(2) 0.5235(3) 0.37074(14) 0.0530(10) Uani 1 1 d . . . . .
C3E C -0.0312(2) 0.2032(3) 0.37604(16) 0.0558(11) Uani 1 1 d . . . . .
C3D C -0.0557(2) 0.8631(4) 0.36516(15) 0.0567(11) Uani 1 1 d . . . . .
C4B C 0.4324(2) 0.6092(3) 0.40313(14) 0.0520(10) Uani 1 1 d . . . . .
C4A C 0.4336(2) -0.0696(4) 0.40137(16) 0.0583(11) Uani 1 1 d . . . . .
C4F C -0.0719(2) 0.5591(4) 0.40048(14) 0.0541(10) Uani 1 1 d . . . . .
C4E C -0.0630(2) 0.2314(4) 0.40585(15) 0.0560(11) Uani 1 1 d . . . . .
C4D C -0.0778(2) 0.9054(4) 0.39599(15) 0.0564(11) Uani 1 1 d . . . . .
C5B C 0.4601(2) 0.6399(3) 0.44431(14) 0.0538(10) Uani 1 1 d . . . . .
C5A C 0.4576(3) -0.0347(4) 0.44170(16) 0.0598(12) Uani 1 1 d . . . . .
C5F C -0.0444(2) 0.5312(3) 0.44169(14) 0.0537(10) Uani 1 1 d . . . . .
C5E C -0.0386(3) 0.1943(4) 0.44587(16) 0.0580(11) Uani 1 1 d . . . . .
C5D C -0.0478(2) 0.8774(4) 0.43701(15) 0.0559(11) Uani 1 1 d . . . . .
C6D C -0.1308(3) 0.9787(4) 0.38953(15) 0.0575(11) Uani 1 1 d . . . . .
C6B C 0.3761(2) 0.5401(3) 0.39695(14) 0.0537(10) Uani 1 1 d . . . . .
C6A C 0.3787(3) -0.1410(4) 0.39480(17) 0.0605(12) Uani 1 1 d . . . . .
C6F C -0.1280(2) 0.6305(4) 0.39404(13) 0.0538(10) Uani 1 1 d . . . . .
C6E C -0.1178(3) 0.3025(4) 0.40022(17) 0.0583(11) Uani 1 1 d . . . . .
C7B C 0.6116(2) 0.7985(3) 0.43289(15) 0.0530(10) Uani 1 1 d . . . . .
C7A C 0.6059(2) 0.1288(4) 0.43083(16) 0.0582(11) Uani 1 1 d . . . . .
C7E C 0.1112(2) 0.0343(4) 0.43374(16) 0.0565(11) Uani 1 1 d . . . . .
C7D C 0.0937(2) 0.7053(4) 0.42513(16) 0.0569(11) Uani 1 1 d . . . . .
C8D C 0.1075(3) 0.6548(4) 0.46034(16) 0.0601(11) Uani 1 1 d . . . . .
H8D H 0.075591 0.659403 0.477054 0.072 Uiso 1 1 calc R U . . .
C8B C 0.6208(3) 0.8566(3) 0.46545(15) 0.0552(10) Uani 1 1 d . . . . .
H8B H 0.587428 0.854673 0.481371 0.066 Uiso 1 1 calc R U . . .
C8A C 0.6137(3) 0.1862(4) 0.46349(17) 0.0605(11) Uani 1 1 d . . . . .
H8A H 0.580480 0.181846 0.479463 0.073 Uiso 1 1 calc R U . . .
C7F C 0.1075(3) 0.3722(3) 0.43219(15) 0.0552(10) Uani 1 1 d . . . . .
C8E C 0.1644(3) 0.0311(5) 0.4111(2) 0.0773(16) Uani 1 1 d . . . . .
H8E H 0.161928 0.072796 0.390359 0.093 Uiso 1 1 calc R U . . .
C9E C 0.2202(4) -0.0339(5) 0.4197(2) 0.088(2) Uani 1 1 d . . . . .
H9E H 0.254864 -0.035909 0.404548 0.106 Uiso 1 1 calc R U . . .
C9D C 0.1685(3) 0.5976(4) 0.47073(19) 0.0725(14) Uani 1 1 d . . . . .
H9D H 0.177799 0.564521 0.494595 0.087 Uiso 1 1 calc R U . . .
C9B C 0.6794(3) 0.9174(4) 0.47454(18) 0.0687(13) Uani 1 1 d . . . . .
H9B H 0.685236 0.956166 0.496587 0.082 Uiso 1 1 calc R U . . .
C9A C 0.6702(3) 0.2504(4) 0.47279(18) 0.0683(13) Uani 1 1 d . . . . .
H9A H 0.674900 0.288176 0.495090 0.082 Uiso 1 1 calc R U . . .
C8F C 0.1174(3) 0.3170(4) 0.46568(15) 0.0578(11) Uani 1 1 d . . . . .
H8F H 0.083718 0.319069 0.481432 0.069 Uiso 1 1 calc R U . . .
C10D C 0.2153(3) 0.5892(5) 0.4462(2) 0.0777(16) Uani 1 1 d . . . . .
H10D H 0.255620 0.549615 0.453087 0.093 Uiso 1 1 calc R U . . .
C10B C 0.7296(3) 0.9210(4) 0.4509(2) 0.0742(15) Uani 1 1 d . . . . .
H10B H 0.767917 0.963652 0.456450 0.089 Uiso 1 1 calc R U . . .
C10A C 0.7196(3) 0.2589(5) 0.4494(2) 0.0780(16) Uani 1 1 d . . . . .
H10A H 0.756155 0.303841 0.454981 0.094 Uiso 1 1 calc R U . . .
C9F C 0.1780(3) 0.2579(4) 0.47584(18) 0.0685(13) Uani 1 1 d . . . . .
H9F H 0.184857 0.221433 0.498651 0.082 Uiso 1 1 calc R U . . .
C10E C 0.2247(3) -0.0957(5) 0.4505(2) 0.0757(15) Uani 1 1 d . . . . .
H10E H 0.260806 -0.141322 0.455374 0.091 Uiso 1 1 calc R U . . .
C11E C 0.1751(3) -0.0893(4) 0.47404(18) 0.0660(13) Uani 1 1 d . . . . .
H11E H 0.179610 -0.128849 0.495748 0.079 Uiso 1 1 calc R U . . .
C11D C 0.2030(4) 0.6392(6) 0.4113(2) 0.089(2) Uani 1 1 d . . . . .
H11D H 0.235551 0.634284 0.395011 0.107 Uiso 1 1 calc R U . . .
C11B C 0.7220(3) 0.8609(5) 0.4194(2) 0.0816(17) Uani 1 1 d . . . . .
H11B H 0.756647 0.861176 0.404229 0.098 Uiso 1 1 calc R U . . .
C11A C 0.7141(4) 0.1995(6) 0.4173(3) 0.095(2) Uani 1 1 d . . . . .
H11A H 0.748177 0.203322 0.401839 0.113 Uiso 1 1 calc R U . . .
C10F C 0.2279(3) 0.2528(4) 0.4527(2) 0.0750(15) Uani 1 1 d . . . . .
H10F H 0.267311 0.211751 0.459160 0.090 Uiso 1 1 calc R U . . .
C14A C 0.3658(3) -0.0734(5) 0.3099(2) 0.0793(16) Uani 1 1 d . . . . .
H14A H 0.331243 -0.052896 0.323153 0.095 Uiso 1 1 calc R U . . .
C13F C -0.0757(3) 0.5456(4) 0.32777(15) 0.0581(11) Uani 1 1 d . . . . .
C13E C -0.0573(3) 0.2375(4) 0.33448(15) 0.0599(11) Uani 1 1 d . . . . .
C13D C -0.0880(3) 0.8868(4) 0.32273(16) 0.0609(12) Uani 1 1 d . . . . .
C13B C 0.4274(3) 0.6210(4) 0.33035(15) 0.0592(11) Uani 1 1 d . . . . .
C13A C 0.4403(3) -0.0743(4) 0.32997(17) 0.0622(12) Uani 1 1 d . . . . .
C12F C 0.1599(3) 0.3680(4) 0.4092(2) 0.0699(14) Uani 1 1 d . . . . .
H12F H 0.154481 0.405272 0.386739 0.084 Uiso 1 1 calc R U . . .
C12E C 0.1187(3) -0.0247(3) 0.46575(16) 0.0572(11) Uani 1 1 d . . . . .
H12E H 0.085764 -0.021154 0.481905 0.069 Uiso 1 1 calc R U . . .
C12D C 0.1423(4) 0.6969(4) 0.4004(2) 0.0764(15) Uani 1 1 d . . . . .
H12D H 0.133771 0.730121 0.376561 0.092 Uiso 1 1 calc R U . . .
C12B C 0.6644(3) 0.8011(4) 0.41020(19) 0.0689(14) Uani 1 1 d . . . . .
H12B H 0.659748 0.761304 0.388578 0.083 Uiso 1 1 calc R U . . .
C12A C 0.6583(4) 0.1347(5) 0.4081(2) 0.0843(18) Uani 1 1 d . . . . .
H12A H 0.655465 0.094735 0.386666 0.101 Uiso 1 1 calc R U . . .
C11F C 0.2188(4) 0.3093(5) 0.4198(2) 0.0824(18) Uani 1 1 d . . . . .
H11F H 0.253248 0.307613 0.404533 0.099 Uiso 1 1 calc R U . . .
C15A C 0.3422(4) -0.1025(5) 0.2706(2) 0.090(2) Uani 1 1 d . . . . .
H15A H 0.292359 -0.100644 0.257323 0.108 Uiso 1 1 calc R U . . .
C14F C -0.1519(3) 0.5432(4) 0.31163(16) 0.0674(13) Uani 1 1 d . . . . .
H14F H -0.182680 0.528392 0.328127 0.081 Uiso 1 1 calc R U . . .
C14E C -0.1327(3) 0.2364(4) 0.31508(19) 0.0730(15) Uani 1 1 d . . . . .
H14E H -0.166995 0.215966 0.328575 0.088 Uiso 1 1 calc R U . . .
C14D C -0.0872(3) 0.9749(4) 0.30867(19) 0.0751(14) Uani 1 1 d . . . . .
H14D H -0.065654 1.020611 0.326765 0.090 Uiso 1 1 calc R U . . .
C14B C 0.3518(3) 0.6256(4) 0.31441(17) 0.0694(13) Uani 1 1 d . . . . .
H14B H 0.321462 0.641440 0.330984 0.083 Uiso 1 1 calc R U . . .
C16A C 0.3933(5) -0.1343(5) 0.2512(2) 0.0883(19) Uani 1 1 d D . . . .
C15F C -0.1828(3) 0.5624(5) 0.27176(17) 0.0764(16) Uani 1 1 d . . . . .
H15F H -0.233713 0.560943 0.261323 0.092 Uiso 1 1 calc R U . . .
C15E C -0.1563(4) 0.2663(5) 0.2753(2) 0.088(2) Uani 1 1 d . . . . .
H15E H -0.206369 0.265399 0.262309 0.105 Uiso 1 1 calc R U . . .
C15D C -0.1164(3) 0.9998(5) 0.26920(19) 0.0790(16) Uani 1 1 d . . . . .
H15D H -0.115036 1.060383 0.260663 0.095 Uiso 1 1 calc R U . . .
C15B C 0.3203(3) 0.6070(5) 0.27432(17) 0.0734(15) Uani 1 1 d . . . . .
H15B H 0.269381 0.610710 0.263953 0.088 Uiso 1 1 calc R U . . .
C16F C -0.1360(3) 0.5840(4) 0.24751(16) 0.0722(14) Uani 1 1 d D . . . .
C16E C -0.1065(5) 0.2966(5) 0.25542(19) 0.089(2) Uani 1 1 d D . . . .
C16D C -0.1482(3) 0.9299(5) 0.24275(16) 0.0735(15) Uani 1 1 d . . . . .
C16B C 0.3659(4) 0.5828(4) 0.24997(15) 0.0722(15) Uani 1 1 d . . . . .
C17F C -0.0613(4) 0.5863(5) 0.26216(18) 0.0819(17) Uani 1 1 d . . . . .
H17F H -0.030861 0.600302 0.245381 0.098 Uiso 1 1 calc R U . . .
C17E C -0.0319(5) 0.2969(5) 0.2735(2) 0.091(2) Uani 1 1 d . . . . .
H17E H 0.001827 0.316862 0.259565 0.109 Uiso 1 1 calc R U . . .
C17D C -0.1512(4) 0.8424(5) 0.25528(19) 0.0851(18) Uani 1 1 d . . . . .
H17D H -0.173471 0.797316 0.237053 0.102 Uiso 1 1 calc R U . . .
C17B C 0.4416(4) 0.5791(5) 0.26479(18) 0.0817(17) Uani 1 1 d . . . . .
H17B H 0.471706 0.564482 0.247924 0.098 Uiso 1 1 calc R U . . .
C18A C 0.4904(3) -0.1039(5) 0.30944(19) 0.0754(15) Uani 1 1 d . . . . .
H18A H 0.540527 -0.102701 0.322261 0.090 Uiso 1 1 calc R U . . .
C18B C 0.4722(3) 0.5971(5) 0.30471(17) 0.0716(14) Uani 1 1 d . . . . .
H18B H 0.523139 0.593450 0.314853 0.086 Uiso 1 1 calc R U . . .
C18E C -0.0082(3) 0.2667(4) 0.31279(18) 0.0720(14) Uani 1 1 d . . . . .
H18E H 0.042190 0.266018 0.325019 0.086 Uiso 1 1 calc R U . . .
C18D C -0.1211(4) 0.8187(4) 0.29546(18) 0.0757(15) Uani 1 1 d . . . . .
H18D H -0.123051 0.758142 0.303922 0.091 Uiso 1 1 calc R U . . .
C18F C -0.0309(3) 0.5673(4) 0.30252(17) 0.0694(14) Uani 1 1 d . . . . .
H18F H 0.020133 0.569192 0.312720 0.083 Uiso 1 1 calc R U . . .
C17A C 0.4682(5) -0.1357(5) 0.2698(2) 0.091(2) Uani 1 1 d . . . . .
H17A H 0.502480 -0.157073 0.256547 0.109 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1C N1C 1.355(7) . ?
C1C C2C 1.370(7) . ?
C1C C7C 1.472(6) . ?
C2C C3C 1.400(7) . ?
C3C C4C 1.373(7) . ?
C3C C13C 1.488(7) . ?
C4C C6C 1.426(7) . ?
C4C C5C 1.445(7) . ?
C5C O1C 1.234(6) . ?
C5C N1C 1.377(6) . ?
C6C N2C 1.149(7) . ?
C13C C18C 1.385(8) . ?
C13C C14C 1.391(8) . ?
C12C C11C 1.376(9) . ?
C12C C7C 1.413(8) . ?
C11C C10C 1.390(10) . ?
C10C C9C 1.372(9) . ?
C9C C8C 1.387(8) . ?
C8C C7C 1.390(7) . ?
C14C C15C 1.391(9) . ?
C15C C16C 1.359(10) . ?
C16C C17C 1.363(10) . ?
C16C Br1C 1.901(5) . ?
C1F C2F 1.364(7) . ?
C1F N1F 1.367(6) . ?
C1F C7F 1.470(6) . ?
O1F C5F 1.244(6) . ?
Br1F C16F 1.909(6) . ?
Br2F C16F 1.892(6) . ?
N1F C5F 1.374(6) . ?
C1E N1E 1.351(6) . ?
C1E C2E 1.377(7) . ?
C1E C7E 1.476(7) . ?
O1E C5E 1.255(6) . ?
Br1E C16E 1.932(8) . ?
Br2E C16E 1.876(9) . ?
N1E C5E 1.379(6) . ?
C1D N1D 1.354(7) . ?
C1D C2D 1.377(7) . ?
C1D C7D 1.476(7) . ?
O1D C5D 1.240(6) . ?
Br1D C16D 1.892(5) . ?
N1D C5D 1.373(7) . ?
C1B N1B 1.361(6) . ?
C1B C2B 1.380(7) . ?
C1B C7B 1.469(6) . ?
O1B C5B 1.240(6) . ?
Br1B C16B 1.902(5) . ?
N1B C5B 1.374(6) . ?
C1A N1A 1.346(7) . ?
C1A C2A 1.385(7) . ?
C1A C7A 1.471(7) . ?
O1A C5A 1.243(6) . ?
C18C C17C 1.389(8) . ?
Br1A C16A 1.917(8) . ?
Br2A C16A 1.904(9) . ?
N1A C5A 1.383(7) . ?
C2B C3B 1.397(7) . ?
N2B C6B 1.140(7) . ?
C2A C3A 1.411(7) . ?
N2A C6A 1.141(7) . ?
C2F C3F 1.410(7) . ?
N2F C6F 1.129(7) . ?
C2E C3E 1.402(7) . ?
N2E C6E 1.138(7) . ?
C2D C3D 1.412(7) . ?
N2D C6D 1.147(7) . ?
C3B C4B 1.376(7) . ?
C3B C13B 1.489(6) . ?
C3A C4A 1.379(7) . ?
C3A C13A 1.473(8) . ?
C3F C4F 1.364(7) . ?
C3F C13F 1.485(6) . ?
C3E C4E 1.374(7) . ?
C3E C13E 1.478(7) . ?
C3D C4D 1.379(7) . ?
C3D C13D 1.475(7) . ?
C4B C6B 1.429(7) . ?
C4B C5B 1.453(6) . ?
C4A C6A 1.437(7) . ?
C4A C5A 1.441(8) . ?
C4F C5F 1.442(6) . ?
C4F C6F 1.451(7) . ?
C4E C6E 1.432(7) . ?
C4E C5E 1.444(7) . ?
C4D C6D 1.433(7) . ?
C4D C5D 1.442(7) . ?
C7B C8B 1.379(7) . ?
C7B C12B 1.406(8) . ?
C7A C8A 1.379(7) . ?
C7A C12A 1.403(8) . ?
C7E C12E 1.376(7) . ?
C7E C8E 1.411(8) . ?
C7D C8D 1.385(7) . ?
C7D C12D 1.400(8) . ?
C8D C9D 1.385(8) . ?
C8B C9B 1.379(7) . ?
C8A C9A 1.385(8) . ?
C7F C8F 1.380(7) . ?
C7F C12F 1.408(8) . ?
C8E C9E 1.382(9) . ?
C9E C10E 1.376(9) . ?
C9D C10D 1.368(9) . ?
C9B C10B 1.390(9) . ?
C9A C10A 1.377(9) . ?
C8F C9F 1.394(8) . ?
C10D C11D 1.371(10) . ?
C10B C11B 1.373(9) . ?
C10A C11A 1.385(10) . ?
C9F C10F 1.374(9) . ?
C10E C11E 1.382(9) . ?
C11E C12E 1.387(7) . ?
C11D C12D 1.385(9) . ?
C11B C12B 1.358(8) . ?
C11A C12A 1.380(9) . ?
C10F C11F 1.374(10) . ?
C14A C15A 1.381(10) . ?
C14A C13A 1.391(7) . ?
C13F C18F 1.389(7) . ?
C13F C14F 1.394(7) . ?
C13E C18E 1.389(8) . ?
C13E C14E 1.401(7) . ?
C13D C14D 1.369(8) . ?
C13D C18D 1.397(8) . ?
C13B C14B 1.384(7) . ?
C13B C18B 1.405(8) . ?
C13A C18A 1.377(8) . ?
C12F C11F 1.367(8) . ?
C15A C16A 1.375(11) . ?
C14F C15F 1.378(8) . ?
C14E C15E 1.400(9) . ?
C14D C15D 1.381(9) . ?
C14B C15B 1.385(8) . ?
C16A C17A 1.386(11) . ?
C15F C16F 1.390(9) . ?
C15E C16E 1.361(11) . ?
C15D C16D 1.393(10) . ?
C15B C16B 1.384(9) . ?
C16F C17F 1.361(9) . ?
C16E C17E 1.376(11) . ?
C16D C17D 1.347(10) . ?
C16B C17B 1.380(9) . ?
C17F C18F 1.391(8) . ?
C17E C18E 1.387(9) . ?
C17D C18D 1.400(8) . ?
C17B C18B 1.376(8) . ?
C18A C17A 1.401(9) . ?

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
N1C C1C C2C 118.5(4) . . ?
N1C C1C C7C 118.1(4) . . ?
C2C C1C C7C 123.3(5) . . ?
C1C C2C C3C 120.6(5) . . ?
C4C C3C C2C 119.6(5) . . ?
C4C C3C C13C 121.6(5) . . ?
C2C C3C C13C 118.8(5) . . ?
C3C C4C C6C 123.2(5) . . ?
C3C C4C C5C 120.8(4) . . ?
C6C C4C C5C 116.0(5) . . ?
O1C C5C N1C 121.0(5) . . ?
O1C C5C C4C 124.0(5) . . ?
N1C C5C C4C 115.0(4) . . ?
N2C C6C C4C 179.0(6) . . ?
C18C C13C C14C 118.0(5) . . ?
C18C C13C C3C 121.7(5) . . ?
C14C C13C C3C 120.3(5) . . ?
C11C C12C C7C 118.9(6) . . ?
C12C C11C C10C 122.0(6) . . ?
C9C C10C C11C 118.6(6) . . ?
C10C C9C C8C 121.3(6) . . ?
C9C C8C C7C 120.1(5) . . ?
C8C C7C C12C 119.2(5) . . ?
C8C C7C C1C 122.3(5) . . ?
C12C C7C C1C 118.4(5) . . ?
C13C C14C C15C 120.4(6) . . ?
C16C C15C C14C 119.4(6) . . ?
C15C C16C C17C 122.2(6) . . ?
C15C C16C Br1C 117.9(5) . . ?
C17C C16C Br1C 119.8(5) . . ?
C2F C1F N1F 118.5(4) . . ?
C2F C1F C7F 123.3(4) . . ?
N1F C1F C7F 118.2(4) . . ?
C1F N1F C5F 125.0(4) . . ?
N1E C1E C2E 118.2(4) . . ?
N1E C1E C7E 118.7(4) . . ?
C2E C1E C7E 123.1(5) . . ?
C1E N1E C5E 125.1(4) . . ?
N1D C1D C2D 118.3(4) . . ?
N1D C1D C7D 118.7(5) . . ?
C2D C1D C7D 123.0(5) . . ?
C1D N1D C5D 125.3(4) . . ?
C1C N1C C5C 125.2(4) . . ?
N1B C1B C2B 118.2(4) . . ?
N1B C1B C7B 119.4(4) . . ?
C2B C1B C7B 122.4(5) . . ?
C1B N1B C5B 125.5(4) . . ?
N1A C1A C2A 118.5(4) . . ?
N1A C1A C7A 118.9(5) . . ?
C2A C1A C7A 122.6(5) . . ?
C13C C18C C17C 121.8(6) . . ?
C16C C17C C18C 118.2(6) . . ?
C1A N1A C5A 125.2(5) . . ?
C1B C2B C3B 120.7(5) . . ?
C1A C2A C3A 121.0(5) . . ?
C1F C2F C3F 120.7(5) . . ?
C1E C2E C3E 121.1(5) . . ?
C1D C2D C3D 120.8(5) . . ?
C4B C3B C2B 119.8(4) . . ?
C4B C3B C13B 120.9(4) . . ?
C2B C3B C13B 119.2(4) . . ?
C4A C3A C2A 118.4(5) . . ?
C4A C3A C13A 122.2(5) . . ?
C2A C3A C13A 119.4(5) . . ?
C4F C3F C2F 119.1(4) . . ?
C4F C3F C13F 122.4(4) . . ?
C2F C3F C13F 118.5(4) . . ?
C4E C3E C2E 119.3(5) . . ?
C4E C3E C13E 121.7(4) . . ?
C2E C3E C13E 119.1(5) . . ?
C4D C3D C2D 119.0(5) . . ?
C4D C3D C13D 122.2(4) . . ?
C2D C3D C13D 118.8(5) . . ?
C3B C4B C6B 124.0(4) . . ?
C3B C4B C5B 120.6(4) . . ?
C6B C4B C5B 115.4(4) . . ?
C3A C4A C6A 121.9(5) . . ?
C3A C4A C5A 121.7(5) . . ?
C6A C4A C5A 116.2(5) . . ?
C3F C4F C5F 121.7(4) . . ?
C3F C4F C6F 123.7(4) . . ?
C5F C4F C6F 114.6(4) . . ?
C3E C4E C6E 122.9(5) . . ?
C3E C4E C5E 120.7(4) . . ?
C6E C4E C5E 116.2(5) . . ?
C3D C4D C6D 122.8(5) . . ?
C3D C4D C5D 120.8(4) . . ?
C6D C4D C5D 116.4(5) . . ?
O1B C5B N1B 120.5(4) . . ?
O1B C5B C4B 124.5(4) . . ?
N1B C5B C4B 115.0(4) . . ?
O1A C5A N1A 120.5(5) . . ?
O1A C5A C4A 124.4(5) . . ?
N1A C5A C4A 115.1(4) . . ?
O1F C5F N1F 120.8(4) . . ?
O1F C5F C4F 124.4(4) . . ?
N1F C5F C4F 114.8(4) . . ?
O1E C5E N1E 119.9(5) . . ?
O1E C5E C4E 124.5(5) . . ?
N1E C5E C4E 115.5(4) . . ?
O1D C5D N1D 120.7(5) . . ?
O1D C5D C4D 123.7(5) . . ?
N1D C5D C4D 115.6(4) . . ?
N2D C6D C4D 179.0(6) . . ?
N2B C6B C4B 177.9(6) . . ?
N2A C6A C4A 179.6(7) . . ?
N2F C6F C4F 178.7(6) . . ?
N2E C6E C4E 178.6(6) . . ?
C8B C7B C12B 118.3(4) . . ?
C8B C7B C1B 122.0(4) . . ?
C12B C7B C1B 119.6(5) . . ?
C8A C7A C12A 118.4(5) . . ?
C8A C7A C1A 122.9(5) . . ?
C12A C7A C1A 118.7(5) . . ?
C12E C7E C8E 118.6(5) . . ?
C12E C7E C1E 122.6(4) . . ?
C8E C7E C1E 118.7(5) . . ?
C8D C7D C12D 118.8(5) . . ?
C8D C7D C1D 122.1(5) . . ?
C12D C7D C1D 119.1(5) . . ?
C9D C8D C7D 120.2(5) . . ?
C7B C8B C9B 120.4(5) . . ?
C7A C8A C9A 120.8(5) . . ?
C8F C7F C12F 118.7(5) . . ?
C8F C7F C1F 122.4(4) . . ?
C12F C7F C1F 119.0(5) . . ?
C9E C8E C7E 120.3(6) . . ?
C10E C9E C8E 120.4(6) . . ?
C10D C9D C8D 120.5(6) . . ?
C8B C9B C10B 120.4(5) . . ?
C10A C9A C8A 120.6(6) . . ?
C7F C8F C9F 119.8(5) . . ?
C9D C10D C11D 120.2(6) . . ?
C11B C10B C9B 119.3(5) . . ?
C9A C10A C11A 119.1(6) . . ?
C10F C9F C8F 121.0(5) . . ?
C9E C10E C11E 119.3(5) . . ?
C10E C11E C12E 120.9(6) . . ?
C10D C11D C12D 120.3(6) . . ?
C12B C11B C10B 120.6(6) . . ?
C12A C11A C10A 120.5(7) . . ?
C11F C10F C9F 119.0(5) . . ?
C15A C14A C13A 121.1(7) . . ?
C18F C13F C14F 118.3(5) . . ?
C18F C13F C3F 121.4(4) . . ?
C14F C13F C3F 120.3(5) . . ?
C18E C13E C14E 118.0(5) . . ?
C18E C13E C3E 121.5(5) . . ?
C14E C13E C3E 120.4(5) . . ?
C14D C13D C18D 117.8(5) . . ?
C14D C13D C3D 122.0(5) . . ?
C18D C13D C3D 120.2(5) . . ?
C14B C13B C18B 118.2(5) . . ?
C14B C13B C3B 120.8(5) . . ?
C18B C13B C3B 120.9(4) . . ?
C18A C13A C14A 118.2(6) . . ?
C18A C13A C3A 120.7(5) . . ?
C14A C13A C3A 121.1(5) . . ?
C11F C12F C7F 120.3(6) . . ?
C7E C12E C11E 120.3(5) . . ?
C11D C12D C7D 120.0(6) . . ?
C11B C12B C7B 121.0(6) . . ?
C11A C12A C7A 120.4(7) . . ?
C12F C11F C10F 121.1(6) . . ?
C16A C15A C14A 119.3(6) . . ?
C15F C14F C13F 121.4(5) . . ?
C15E C14E C13E 119.7(6) . . ?
C13D C14D C15D 123.8(6) . . ?
C13B C14B C15B 121.5(5) . . ?
C15A C16A C17A 121.7(6) . . ?
C15A C16A Br2A 108.4(9) . . ?
C17A C16A Br2A 129.5(9) . . ?
C15A C16A Br1A 123.9(6) . . ?
C17A C16A Br1A 114.4(7) . . ?
C14F C15F C16F 118.5(5) . . ?
C16E C15E C14E 120.4(6) . . ?
C14D C15D C16D 116.8(6) . . ?
C16B C15B C14B 118.8(5) . . ?
C17F C16F C15F 121.7(5) . . ?
C17F C16F Br2F 119.7(5) . . ?
C15F C16F Br2F 118.6(5) . . ?
C17F C16F Br1F 122.5(5) . . ?
C15F C16F Br1F 115.8(5) . . ?
C15E C16E C17E 121.2(6) . . ?
C15E C16E Br2E 108.0(8) . . ?
C17E C16E Br2E 130.5(8) . . ?
C15E C16E Br1E 124.8(7) . . ?
C17E C16E Br1E 114.0(7) . . ?
C17D C16D C15D 121.5(6) . . ?
C17D C16D Br1D 118.8(5) . . ?
C15D C16D Br1D 119.7(5) . . ?
C17B C16B C15B 121.1(5) . . ?
C17B C16B Br1B 121.6(5) . . ?
C15B C16B Br1B 117.3(4) . . ?
C16F C17F C18F 119.2(6) . . ?
C16E C17E C18E 118.6(7) . . ?
C16D C17D C18D 120.7(6) . . ?
C18B C17B C16B 119.5(6) . . ?
C13A C18A C17A 122.0(6) . . ?
C17B C18B C13B 120.9(5) . . ?
C17E C18E C13E 122.0(6) . . ?
C13D C18D C17D 119.4(6) . . ?
C13F C18F C17F 120.8(5) . . ?
C16A C17A C18A 117.5(7) . . ?

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
N1C C1C C2C C3C -4.7(7) . . . . ?
C7C C1C C2C C3C 172.6(5) . . . . ?
C1C C2C C3C C4C 0.6(8) . . . . ?
C1C C2C C3C C13C 179.9(5) . . . . ?
C2C C3C C4C C6C -177.2(5) . . . . ?
C13C C3C C4C C6C 3.5(8) . . . . ?
C2C C3C C4C C5C 3.4(7) . . . . ?
C13C C3C C4C C5C -175.9(5) . . . . ?
C3C C4C C5C O1C 176.6(5) . . . . ?
C6C C4C C5C O1C -2.9(8) . . . . ?
C3C C4C C5C N1C -3.1(7) . . . . ?
C6C C4C C5C N1C 177.4(4) . . . . ?
C4C C3C C13C C18C -58.0(7) . . . . ?
C2C C3C C13C C18C 122.7(6) . . . . ?
C4C C3C C13C C14C 121.7(6) . . . . ?
C2C C3C C13C C14C -57.5(7) . . . . ?
C7C C12C C11C C10C -1.3(12) . . . . ?
C12C C11C C10C C9C 1.0(12) . . . . ?
C11C C10C C9C C8C -0.3(10) . . . . ?
C10C C9C C8C C7C -0.1(9) . . . . ?
C9C C8C C7C C12C -0.2(8) . . . . ?
C9C C8C C7C C1C 178.3(5) . . . . ?
C11C C12C C7C C8C 0.9(10) . . . . ?
C11C C12C C7C C1C -177.7(6) . . . . ?
N1C C1C C7C C8C -26.3(7) . . . . ?
C2C C1C C7C C8C 156.4(5) . . . . ?
N1C C1C C7C C12C 152.2(5) . . . . ?
C2C C1C C7C C12C -25.1(8) . . . . ?
C18C C13C C14C C15C -1.6(9) . . . . ?
C3C C13C C14C C15C 178.6(5) . . . . ?
C13C C14C C15C C16C 0.7(10) . . . . ?
C14C C15C C16C C17C 1.0(10) . . . . ?
C14C C15C C16C Br1C 178.9(5) . . . . ?
C2F C1F N1F C5F -4.3(7) . . . . ?
C7F C1F N1F C5F 176.0(4) . . . . ?
C2E C1E N1E C5E -3.6(7) . . . . ?
C7E C1E N1E C5E 178.8(4) . . . . ?
C2D C1D N1D C5D -4.3(7) . . . . ?
C7D C1D N1D C5D 172.7(4) . . . . ?
C2C C1C N1C C5C 5.0(7) . . . . ?
C7C C1C N1C C5C -172.4(4) . . . . ?
O1C C5C N1C C1C 179.1(5) . . . . ?
C4C C5C N1C C1C -1.1(7) . . . . ?
C2B C1B N1B C5B 3.5(7) . . . . ?
C7B C1B N1B C5B -177.3(4) . . . . ?
C14C C13C C18C C17C 1.0(9) . . . . ?
C3C C13C C18C C17C -179.2(5) . . . . ?
C15C C16C C17C C18C -1.6(10) . . . . ?
Br1C C16C C17C C18C -179.5(4) . . . . ?
C13C C18C C17C C16C 0.5(9) . . . . ?
C2A C1A N1A C5A 2.9(7) . . . . ?
C7A C1A N1A C5A -178.9(4) . . . . ?
N1B C1B C2B C3B -0.4(7) . . . . ?
C7B C1B C2B C3B -179.7(4) . . . . ?
N1A C1A C2A C3A -0.8(7) . . . . ?
C7A C1A C2A C3A -179.0(4) . . . . ?
N1F C1F C2F C3F 1.7(7) . . . . ?
C7F C1F C2F C3F -178.6(4) . . . . ?
N1E C1E C2E C3E 1.8(7) . . . . ?
C7E C1E C2E C3E 179.3(4) . . . . ?
N1D C1D C2D C3D 3.7(7) . . . . ?
C7D C1D C2D C3D -173.3(4) . . . . ?
C1B C2B C3B C4B -3.7(7) . . . . ?
C1B C2B C3B C13B 174.9(5) . . . . ?
C1A C2A C3A C4A -0.6(7) . . . . ?
C1A C2A C3A C13A 178.0(5) . . . . ?
C1F C2F C3F C4F 2.0(7) . . . . ?
C1F C2F C3F C13F -176.3(5) . . . . ?
C1E C2E C3E C4E 0.4(7) . . . . ?
C1E C2E C3E C13E -178.2(5) . . . . ?
C1D C2D C3D C4D -0.4(8) . . . . ?
C1D C2D C3D C13D -179.7(5) . . . . ?
C2B C3B C4B C6B -173.8(4) . . . . ?
C13B C3B C4B C6B 7.7(7) . . . . ?
C2B C3B C4B C5B 5.0(7) . . . . ?
C13B C3B C4B C5B -173.5(4) . . . . ?
C2A C3A C4A C6A -175.1(5) . . . . ?
C13A C3A C4A C6A 6.3(8) . . . . ?
C2A C3A C4A C5A 0.0(7) . . . . ?
C13A C3A C4A C5A -178.5(5) . . . . ?
C2F C3F C4F C5F -3.4(7) . . . . ?
C13F C3F C4F C5F 174.8(5) . . . . ?
C2F C3F C4F C6F 173.3(4) . . . . ?
C13F C3F C4F C6F -8.5(8) . . . . ?
C2E C3E C4E C6E 174.6(4) . . . . ?
C13E C3E C4E C6E -6.8(7) . . . . ?
C2E C3E C4E C5E -1.0(7) . . . . ?
C13E C3E C4E C5E 177.6(5) . . . . ?
C2D C3D C4D C6D 177.3(4) . . . . ?
C13D C3D C4D C6D -3.4(8) . . . . ?
C2D C3D C4D C5D -2.5(7) . . . . ?
C13D C3D C4D C5D 176.8(5) . . . . ?
C1B N1B C5B O1B 177.8(5) . . . . ?
C1B N1B C5B C4B -2.1(7) . . . . ?
C3B C4B C5B O1B 177.9(5) . . . . ?
C6B C4B C5B O1B -3.2(7) . . . . ?
C3B C4B C5B N1B -2.2(7) . . . . ?
C6B C4B C5B N1B 176.7(4) . . . . ?
C1A N1A C5A O1A 176.4(5) . . . . ?
C1A N1A C5A C4A -3.3(7) . . . . ?
C3A C4A C5A O1A -177.9(5) . . . . ?
C6A C4A C5A O1A -2.5(8) . . . . ?
C3A C4A C5A N1A 1.7(7) . . . . ?
C6A C4A C5A N1A 177.1(4) . . . . ?
C1F N1F C5F O1F -177.6(5) . . . . ?
C1F N1F C5F C4F 2.9(7) . . . . ?
C3F C4F C5F O1F -178.4(5) . . . . ?
C6F C4F C5F O1F 4.6(7) . . . . ?
C3F C4F C5F N1F 1.1(7) . . . . ?
C6F C4F C5F N1F -175.9(4) . . . . ?
C1E N1E C5E O1E -176.9(5) . . . . ?
C1E N1E C5E C4E 2.9(7) . . . . ?
C3E C4E C5E O1E 179.3(5) . . . . ?
C6E C4E C5E O1E 3.4(8) . . . . ?
C3E C4E C5E N1E -0.5(7) . . . . ?
C6E C4E C5E N1E -176.4(4) . . . . ?
C1D N1D C5D O1D -178.8(5) . . . . ?
C1D N1D C5D C4D 1.5(7) . . . . ?
C3D C4D C5D O1D -177.7(5) . . . . ?
C6D C4D C5D O1D 2.5(7) . . . . ?
C3D C4D C5D N1D 2.0(7) . . . . ?
C6D C4D C5D N1D -177.8(4) . . . . ?
N1B C1B C7B C8B -27.1(7) . . . . ?
C2B C1B C7B C8B 152.2(5) . . . . ?
N1B C1B C7B C12B 152.5(5) . . . . ?
C2B C1B C7B C12B -28.3(7) . . . . ?
N1A C1A C7A C8A -20.6(7) . . . . ?
C2A C1A C7A C8A 157.6(5) . . . . ?
N1A C1A C7A C12A 157.2(6) . . . . ?
C2A C1A C7A C12A -24.6(8) . . . . ?
N1E C1E C7E C12E 21.3(7) . . . . ?
C2E C1E C7E C12E -156.2(5) . . . . ?
N1E C1E C7E C8E -156.5(5) . . . . ?
C2E C1E C7E C8E 26.0(8) . . . . ?
N1D C1D C7D C8D 27.6(7) . . . . ?
C2D C1D C7D C8D -155.4(5) . . . . ?
N1D C1D C7D C12D -150.5(5) . . . . ?
C2D C1D C7D C12D 26.4(8) . . . . ?
C12D C7D C8D C9D 0.3(8) . . . . ?
C1D C7D C8D C9D -177.9(5) . . . . ?
C12B C7B C8B C9B 2.0(8) . . . . ?
C1B C7B C8B C9B -178.5(5) . . . . ?
C12A C7A C8A C9A 2.2(8) . . . . ?
C1A C7A C8A C9A 180.0(5) . . . . ?
C2F C1F C7F C8F -152.8(5) . . . . ?
N1F C1F C7F C8F 26.9(7) . . . . ?
C2F C1F C7F C12F 27.1(8) . . . . ?
N1F C1F C7F C12F -153.2(5) . . . . ?
C12E C7E C8E C9E 3.8(10) . . . . ?
C1E C7E C8E C9E -178.4(6) . . . . ?
C7E C8E C9E C10E -0.4(12) . . . . ?
C7D C8D C9D C10D -0.9(9) . . . . ?
C7B C8B C9B C10B 0.1(8) . . . . ?
C7A C8A C9A C10A 0.7(9) . . . . ?
C12F C7F C8F C9F -0.6(8) . . . . ?
C1F C7F C8F C9F 179.2(5) . . . . ?
C8D C9D C10D C11D 1.4(10) . . . . ?
C8B C9B C10B C11B -2.5(10) . . . . ?
C8A C9A C10A C11A -2.9(10) . . . . ?
C7F C8F C9F C10F -0.9(8) . . . . ?
C8E C9E C10E C11E -3.2(12) . . . . ?
C9E C10E C11E C12E 3.4(10) . . . . ?
C9D C10D C11D C12D -1.4(11) . . . . ?
C9B C10B C11B C12B 2.8(11) . . . . ?
C9A C10A C11A C12A 2.2(12) . . . . ?
C8F C9F C10F C11F 2.2(10) . . . . ?
C4F C3F C13F C18F 135.2(6) . . . . ?
C2F C3F C13F C18F -46.5(8) . . . . ?
C4F C3F C13F C14F -45.9(8) . . . . ?
C2F C3F C13F C14F 132.3(5) . . . . ?
C4E C3E C13E C18E 134.4(6) . . . . ?
C2E C3E C13E C18E -47.0(7) . . . . ?
C4E C3E C13E C14E -49.2(7) . . . . ?
C2E C3E C13E C14E 129.4(5) . . . . ?
C4D C3D C13D C14D 56.7(7) . . . . ?
C2D C3D C13D C14D -123.9(6) . . . . ?
C4D C3D C13D C18D -123.0(6) . . . . ?
C2D C3D C13D C18D 56.4(7) . . . . ?
C4B C3B C13B C14B 47.6(8) . . . . ?
C2B C3B C13B C14B -130.9(6) . . . . ?
C4B C3B C13B C18B -135.0(6) . . . . ?
C2B C3B C13B C18B 46.5(8) . . . . ?
C15A C14A C13A C18A 0.8(10) . . . . ?
C15A C14A C13A C3A 178.3(6) . . . . ?
C4A C3A C13A C18A -132.9(6) . . . . ?
C2A C3A C13A C18A 48.5(8) . . . . ?
C4A C3A C13A C14A 49.7(8) . . . . ?
C2A C3A C13A C14A -128.9(6) . . . . ?
C8F C7F C12F C11F 0.8(9) . . . . ?
C1F C7F C12F C11F -179.1(6) . . . . ?
C8E C7E C12E C11E -3.6(8) . . . . ?
C1E C7E C12E C11E 178.6(5) . . . . ?
C10E C11E C12E C7E 0.1(8) . . . . ?
C10D C11D C12D C7D 0.8(11) . . . . ?
C8D C7D C12D C11D -0.2(9) . . . . ?
C1D C7D C12D C11D 178.0(6) . . . . ?
C10B C11B C12B C7B -0.7(11) . . . . ?
C8B C7B C12B C11B -1.7(9) . . . . ?
C1B C7B C12B C11B 178.7(6) . . . . ?
C10A C11A C12A C7A 0.7(13) . . . . ?
C8A C7A C12A C11A -2.9(11) . . . . ?
C1A C7A C12A C11A 179.2(7) . . . . ?
C7F C12F C11F C10F 0.6(11) . . . . ?
C9F C10F C11F C12F -2.1(11) . . . . ?
C13A C14A C15A C16A 1.1(11) . . . . ?
C18F C13F C14F C15F -0.4(9) . . . . ?
C3F C13F C14F C15F -179.3(6) . . . . ?
C18E C13E C14E C15E -1.4(9) . . . . ?
C3E C13E C14E C15E -177.9(5) . . . . ?
C18D C13D C14D C15D -0.6(9) . . . . ?
C3D C13D C14D C15D 179.7(5) . . . . ?
C18B C13B C14B C15B 0.2(9) . . . . ?
C3B C13B C14B C15B 177.6(6) . . . . ?
C14A C15A C16A C17A -1.7(11) . . . . ?
C14A C15A C16A Br2A -175.2(8) . . . . ?
C14A C15A C16A Br1A 176.4(6) . . . . ?
C13F C14F C15F C16F 0.3(10) . . . . ?
C13E C14E C15E C16E -0.3(10) . . . . ?
C13D C14D C15D C16D -0.1(10) . . . . ?
C13B C14B C15B C16B 0.4(10) . . . . ?
C14F C15F C16F C17F 0.2(10) . . . . ?
C14F C15F C16F Br2F 179.3(6) . . . . ?
C14F C15F C16F Br1F -179.3(5) . . . . ?
C14E C15E C16E C17E 1.5(11) . . . . ?
C14E C15E C16E Br2E 175.6(7) . . . . ?
C14E C15E C16E Br1E -177.5(5) . . . . ?
C14D C15D C16D C17D 1.0(9) . . . . ?
C14D C15D C16D Br1D 179.6(4) . . . . ?
C14B C15B C16B C17B -1.5(10) . . . . ?
C14B C15B C16B Br1B 178.9(5) . . . . ?
C15F C16F C17F C18F -0.6(11) . . . . ?
Br2F C16F C17F C18F -179.7(6) . . . . ?
Br1F C16F C17F C18F 178.8(5) . . . . ?
C15E C16E C17E C18E -0.9(11) . . . . ?
Br2E C16E C17E C18E -173.6(9) . . . . ?
Br1E C16E C17E C18E 178.1(6) . . . . ?
C15D C16D C17D C18D -1.1(10) . . . . ?
Br1D C16D C17D C18D -179.7(5) . . . . ?
C15B C16B C17B C18B 1.9(11) . . . . ?
Br1B C16B C17B C18B -178.5(5) . . . . ?
C14A C13A C18A C17A -2.3(10) . . . . ?
C3A C13A C18A C17A -179.7(6) . . . . ?
C16B C17B C18B C13B -1.3(11) . . . . ?
C14B C13B C18B C17B 0.2(10) . . . . ?
C3B C13B C18B C17B -177.2(6) . . . . ?
C16E C17E C18E C13E -0.8(11) . . . . ?
C14E C13E C18E C17E 1.9(9) . . . . ?
C3E C13E C18E C17E 178.4(6) . . . . ?
C14D C13D C18D C17D 0.5(9) . . . . ?
C3D C13D C18D C17D -179.8(5) . . . . ?
C16D C17D C18D C13D 0.3(10) . . . . ?
C14F C13F C18F C17F 0.0(9) . . . . ?
C3F C13F C18F C17F 178.9(6) . . . . ?
C16F C17F C18F C13F 0.5(11) . . . . ?
C15A C16A C17A C18A 0.3(11) . . . . ?
Br2A C16A C17A C18A 172.3(9) . . . . ?
Br1A C16A C17A C18A -178.0(6) . . . . ?
C13A C18A C17A C16A 1.7(11) . . . . ?

_refine_diff_density_max         1.009
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.129

# start Validation Reply Form
_vrf_PLAT084_Compound_4b         
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.37 Report
RESPONSE: The observed value is related to the poor crystal quality that
induced poor data quality. However, the RMN and HRMS spectra allow us 
to verify the identity and purity of the compound. Additionally, we suspect
a twin effect but after refinements without improvements we decided to 
refined the structure without twinning.
;
# end Validation Reply Form




####################################################################### 
# 
# 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_Compound_4c
_database_code_depnum_ccdc_archive 'CCDC 2335845'
loop_
_audit_author_name
_audit_author_address
'Mario Macias'
;Departamento de Quimica, Universidad de los Andes, Bogota
Colombia
;
_audit_update_record             
;
2024-07-20 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H11 Cl N2 O'
_chemical_formula_sum            'C18 H11 Cl N2 O'
_chemical_formula_weight         306.74

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'
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'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.4943(9)
_cell_length_b                   17.8480(9)
_cell_length_c                   18.7119(8)
_cell_angle_alpha                106.539(4)
_cell_angle_beta                 90.018(5)
_cell_angle_gamma                105.413(5)
_cell_volume                     4458.3(4)
_cell_formula_units_Z            12
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    12361
_cell_measurement_theta_min      3.5530
_cell_measurement_theta_max      76.1640

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_F_000             1896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    2.292
_shelx_estimated_absorpt_T_min   0.633
_shelx_estimated_absorpt_T_max   0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81555
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   
'SuperNova (Cu) micro-focus sealed X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.6144
_diffrn_reflns_number            35213
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.545
_diffrn_reflns_theta_max         76.873
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             17976
_reflns_number_gt                13270
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1333P)²+1.4954P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17976
_refine_ls_number_parameters     1226
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_ref         0.2367
_refine_ls_wR_factor_gt          0.2062
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1C C 0.28607(16) 0.15734(14) 0.62797(12) 0.0407(5) Uani 1 1 d . . . . .
C2C C 0.28315(17) 0.23564(14) 0.63867(13) 0.0448(5) Uani 1 1 d . . . . .
H2C H 0.318496 0.276599 0.679575 0.054 Uiso 1 1 calc R U . . .
C3C C 0.22752(16) 0.25535(13) 0.58880(12) 0.0409(5) Uani 1 1 d . . . . .
C4C C 0.17314(16) 0.19314(13) 0.52962(12) 0.0393(4) Uani 1 1 d . . . . .
C5C C 0.17738(17) 0.11032(13) 0.51577(12) 0.0415(5) Uani 1 1 d . . . . .
C6C C 0.10651(17) 0.20578(14) 0.48054(12) 0.0436(5) Uani 1 1 d . . . . .
C7C C 0.34306(16) 0.13438(14) 0.67898(13) 0.0428(5) Uani 1 1 d . . . . .
C8C C 0.3608(2) 0.18057(18) 0.75395(15) 0.0581(7) Uani 1 1 d . . . . .
H8C H 0.334895 0.224208 0.771280 0.070 Uiso 1 1 calc R U . . .
C10C C 0.4546(2) 0.09798(19) 0.77824(17) 0.0615(7) Uani 1 1 d . . . . .
H10C H 0.493225 0.086392 0.811004 0.074 Uiso 1 1 calc R U . . .
C9C C 0.4165(2) 0.1621(2) 0.80268(16) 0.0675(8) Uani 1 1 d . . . . .
H9C H 0.428174 0.193619 0.852514 0.081 Uiso 1 1 calc R U . . .
C11C C 0.43542(19) 0.05011(16) 0.70410(16) 0.0541(6) Uani 1 1 d . . . . .
H11C H 0.460344 0.005772 0.687597 0.065 Uiso 1 1 calc R U . . .
C12C C 0.37976(17) 0.06770(14) 0.65476(14) 0.0458(5) Uani 1 1 d . . . . .
H12C H 0.366766 0.035024 0.605354 0.055 Uiso 1 1 calc R U . . .
C13C C 0.23259(18) 0.34216(14) 0.59991(14) 0.0468(5) Uani 1 1 d . . . . .
C14C C 0.2466(2) 0.37431(16) 0.54035(16) 0.0585(6) Uani 1 1 d . . . . .
H14C H 0.250922 0.341054 0.492893 0.070 Uiso 1 1 calc R U . . .
C15C C 0.2541(2) 0.45601(18) 0.55118(19) 0.0684(8) Uani 1 1 d . . . . .
H15C H 0.262815 0.477313 0.510942 0.082 Uiso 1 1 calc R U . . .
C16C C 0.2486(2) 0.50507(16) 0.62097(19) 0.0662(8) Uani 1 1 d . . . . .
C17C C 0.2347(3) 0.47439(18) 0.68158(19) 0.0740(9) Uani 1 1 d . . . . .
H17C H 0.230374 0.508159 0.728813 0.089 Uiso 1 1 calc R U . . .
C18C C 0.2272(2) 0.39250(17) 0.67101(16) 0.0630(7) Uani 1 1 d . . . . .
H18C H 0.218654 0.371425 0.711388 0.076 Uiso 1 1 calc R U . . .
C1E C -0.01005(16) 0.16323(13) 0.12579(12) 0.0403(4) Uani 1 1 d . . . . .
N1E N 0.00276(14) 0.10501(11) 0.06457(10) 0.0413(4) Uani 1 1 d . . . . .
H1E H -0.033919 0.056388 0.056754 0.050 Uiso 1 1 calc R U . . .
O1E O 0.07949(15) 0.06075(10) -0.03823(10) 0.0584(5) Uani 1 1 d . . . . .
Cl1E Cl 0.31848(9) 0.61351(5) 0.13146(8) 0.1094(4) Uani 1 1 d . . . . .
C1D C 0.32707(17) 0.17369(15) 0.11882(13) 0.0447(5) Uani 1 1 d . . . . .
N1D N 0.34601(15) 0.11333(12) 0.06269(10) 0.0441(4) Uani 1 1 d . . . . .
H1D H 0.310859 0.064502 0.056624 0.053 Uiso 1 1 calc R U . . .
O1D O 0.43115(16) 0.06591(11) -0.03344(11) 0.0602(5) Uani 1 1 d . . . . .
Cl1D Cl 0.6664(4) 0.62044(11) 0.1237(3) 0.1052(12) Uani 0.806(4) 1 d D U P A 1
Cl2D Cl 0.6476(19) 0.6196(5) 0.1090(13) 0.1009(17) Uani 0.194(4) 1 d D U P A 2
O1C O 0.13124(15) 0.05260(10) 0.46310(10) 0.0576(5) Uani 1 1 d . . . . .
Cl1C Cl 0.25709(9) 0.60758(5) 0.63265(7) 0.1023(4) Uani 1 1 d . . . . .
N1C N 0.23575(14) 0.09815(11) 0.56639(10) 0.0414(4) Uani 1 1 d . . . . .
H1C H 0.241190 0.049746 0.558945 0.050 Uiso 1 1 calc R U . . .
C1B C 0.38506(17) 0.83575(15) 0.37195(13) 0.0454(5) Uani 1 1 d . . . . .
N1B N 0.43381(14) 0.89354(12) 0.43471(10) 0.0455(4) Uani 1 1 d . . . . .
H1B H 0.425727 0.941335 0.444313 0.055 Uiso 1 1 calc R U . . .
O1B O 0.54015(16) 0.93865(12) 0.53705(10) 0.0635(5) Uani 1 1 d . . . . .
Cl1B Cl 0.48435(17) 0.39684(9) 0.33430(14) 0.1141(8) Uani 0.806(4) 1 d D U P A
1
Cl2B Cl 0.4352(7) 0.3916(3) 0.3613(6) 0.1144(13) Uani 0.194(4) 1 d D U P A 2
C1A C 0.04570(16) 0.82412(14) 0.38050(12) 0.0430(5) Uani 1 1 d . . . . .
O1A O 0.21836(16) 0.93083(10) 0.53466(11) 0.0608(5) Uani 1 1 d . . . . .
Cl1A Cl 0.07764(18) 0.37572(7) 0.38384(14) 0.0987(7) Uani 0.806(4) 1 d D U P A
1
Cl2A Cl 0.1096(8) 0.3816(3) 0.3650(7) 0.0988(14) Uani 0.194(4) 1 d D U P A 2
N1A N 0.10418(14) 0.88458(11) 0.43732(10) 0.0425(4) Uani 1 1 d . . . . .
H1A H 0.101826 0.933603 0.443247 0.051 Uiso 1 1 calc R U . . .
C2B C 0.39435(18) 0.75860(15) 0.35686(14) 0.0489(5) Uani 1 1 d . . . . .
H2B H 0.361727 0.718583 0.314270 0.059 Uiso 1 1 calc R U . . .
N2B N 0.62299(19) 0.77447(19) 0.55242(14) 0.0686(7) Uani 1 1 d . . . . .
C2A C 0.04366(18) 0.74457(15) 0.37298(14) 0.0487(5) Uani 1 1 d . . . . .
H2A H 0.001155 0.702668 0.336741 0.058 Uiso 1 1 calc R U . . .
C1F C 0.65774(17) 0.15991(14) 0.13036(12) 0.0427(5) Uani 1 1 d . . . . .
O1F O 0.73774(16) 0.05514(11) -0.03784(10) 0.0597(5) Uani 1 1 d . . . . .
Cl1F Cl 1.04732(15) 0.59613(8) 0.16283(14) 0.1120(7) Uani 0.806(4) 1 d D U P A
1
Cl2F Cl 1.0042(7) 0.6015(4) 0.1348(6) 0.1159(14) Uani 0.194(4) 1 d D U P A 2
N1F N 0.66545(15) 0.10169(12) 0.06698(10) 0.0443(4) Uani 1 1 d . . . . .
H1F H 0.624855 0.054474 0.057724 0.053 Uiso 1 1 calc R U . . .
N2A N 0.2896(2) 0.76390(17) 0.55629(15) 0.0688(7) Uani 1 1 d . . . . .
C3B C 0.45240(17) 0.73903(15) 0.40473(13) 0.0471(5) Uani 1 1 d . . . . .
C3A C 0.10464(17) 0.72613(14) 0.41913(13) 0.0439(5) Uani 1 1 d . . . . .
C2F C 0.71926(18) 0.23676(14) 0.14460(13) 0.0464(5) Uani 1 1 d . . . . .
H2F H 0.714683 0.277265 0.187423 0.056 Uiso 1 1 calc R U . . .
N2F N 0.93168(19) 0.21647(19) -0.05473(14) 0.0709(7) Uani 1 1 d . . . . .
C2E C 0.04364(17) 0.24222(14) 0.13675(13) 0.0459(5) Uani 1 1 d . . . . .
H2E H 0.034526 0.282950 0.177590 0.055 Uiso 1 1 calc R U . . .
N2E N 0.26322(18) 0.22316(15) -0.05826(13) 0.0605(6) Uani 1 1 d . . . . .
C2D C 0.37806(19) 0.25340(15) 0.12658(14) 0.0512(6) Uani 1 1 d . . . . .
H2D H 0.362915 0.295622 0.162356 0.061 Uiso 1 1 calc R U . . .
N2D N 0.6144(2) 0.23164(17) -0.05466(14) 0.0667(6) Uani 1 1 d . . . . .
N2C N 0.05214(18) 0.21515(16) 0.44249(13) 0.0605(6) Uani 1 1 d . . . . .
C3D C 0.45254(18) 0.27091(15) 0.08074(13) 0.0465(5) Uani 1 1 d . . . . .
C4B C 0.50260(17) 0.79948(15) 0.46710(12) 0.0444(5) Uani 1 1 d . . . . .
C4A C 0.16685(17) 0.78899(14) 0.47326(12) 0.0423(5) Uani 1 1 d . . . . .
C3F C 0.78882(17) 0.25487(14) 0.09541(13) 0.0443(5) Uani 1 1 d . . . . .
C3E C 0.11220(16) 0.26248(14) 0.08717(12) 0.0416(5) Uani 1 1 d . . . . .
C4D C 0.47359(17) 0.20797(15) 0.02750(13) 0.0444(5) Uani 1 1 d . . . . .
C5D C 0.41709(18) 0.12445(15) 0.01489(13) 0.0455(5) Uani 1 1 d . . . . .
C5B C 0.49462(18) 0.88123(15) 0.48358(13) 0.0470(5) Uani 1 1 d . . . . .
C5A C 0.16635(18) 0.87249(14) 0.48557(13) 0.0449(5) Uani 1 1 d . . . . .
C4F C 0.79687(17) 0.19391(15) 0.03286(12) 0.0438(5) Uani 1 1 d . . . . .
C4E C 0.12717(16) 0.20094(13) 0.02817(12) 0.0398(4) Uani 1 1 d . . . . .
C6A C 0.23441(18) 0.77537(15) 0.52013(13) 0.0477(5) Uani 1 1 d . . . . .
C5F C 0.73325(18) 0.11274(15) 0.01670(12) 0.0451(5) Uani 1 1 d . . . . .
C5E C 0.06982(17) 0.11794(13) 0.01423(12) 0.0420(5) Uani 1 1 d . . . . .
C7A C -0.00972(16) 0.84843(15) 0.32913(13) 0.0445(5) Uani 1 1 d . . . . .
C6F C 0.87135(18) 0.20618(16) -0.01660(13) 0.0491(5) Uani 1 1 d . . . . .
C6E C 0.20221(17) 0.21412(14) -0.02036(13) 0.0436(5) Uani 1 1 d . . . . .
C6D C 0.55109(19) 0.22103(15) -0.01874(13) 0.0483(5) Uani 1 1 d . . . . .
C6B C 0.56925(18) 0.78594(17) 0.51504(13) 0.0501(6) Uani 1 1 d . . . . .
C7F C 0.58294(17) 0.13814(14) 0.17972(13) 0.0433(5) Uani 1 1 d . . . . .
C7E C -0.08124(16) 0.13903(14) 0.17682(13) 0.0421(5) Uani 1 1 d . . . . .
C7D C 0.25459(17) 0.15025(15) 0.16967(13) 0.0465(5) Uani 1 1 d . . . . .
C7B C 0.32491(17) 0.85919(15) 0.32360(13) 0.0463(5) Uani 1 1 d . . . . .
C8F C 0.5937(2) 0.18341(19) 0.25473(15) 0.0635(7) Uani 1 1 d . . . . .
H8F H 0.649132 0.225778 0.273323 0.076 Uiso 1 1 calc R U . . .
C8E C -0.15960(17) 0.06993(14) 0.15280(14) 0.0466(5) Uani 1 1 d . . . . .
H8E H -0.167737 0.037389 0.103354 0.056 Uiso 1 1 calc R U . . .
C8D C 0.2626(2) 0.1998(2) 0.24333(16) 0.0663(8) Uani 1 1 d . . . . .
H8D H 0.312159 0.247797 0.259053 0.080 Uiso 1 1 calc R U . . .
C8B C 0.3040(3) 0.8143(2) 0.24851(17) 0.0718(9) Uani 1 1 d . . . . .
H8B H 0.329219 0.770548 0.229321 0.086 Uiso 1 1 calc R U . . .
C8A C -0.0340(2) 0.7990(2) 0.25524(16) 0.0659(8) Uani 1 1 d . . . . .
H8A H -0.016552 0.750714 0.239554 0.079 Uiso 1 1 calc R U . . .
C9E C -0.2251(2) 0.05012(17) 0.20298(17) 0.0582(6) Uani 1 1 d . . . . .
H9E H -0.277324 0.004193 0.186805 0.070 Uiso 1 1 calc R U . . .
C9D C 0.1979(3) 0.1784(2) 0.29324(17) 0.0757(9) Uani 1 1 d . . . . .
H9D H 0.204644 0.211612 0.342387 0.091 Uiso 1 1 calc R U . . .
C9B C 0.2462(3) 0.8340(2) 0.20216(19) 0.0822(11) Uani 1 1 d . . . . .
H9B H 0.232523 0.803243 0.152190 0.099 Uiso 1 1 calc R U . . .
C9A C -0.0835(3) 0.8209(2) 0.20553(17) 0.0761(9) Uani 1 1 d . . . . .
H9A H -0.099471 0.787218 0.156645 0.091 Uiso 1 1 calc R U . . .
C9F C 0.5231(2) 0.1662(2) 0.30206(17) 0.0712(9) Uani 1 1 d . . . . .
H9F H 0.531281 0.197099 0.352068 0.085 Uiso 1 1 calc R U . . .
C10F C 0.4406(2) 0.10359(19) 0.27548(16) 0.0607(7) Uani 1 1 d . . . . .
H10F H 0.391946 0.093518 0.306748 0.073 Uiso 1 1 calc R U . . .
C10E C -0.2140(2) 0.0976(2) 0.27665(17) 0.0646(7) Uani 1 1 d . . . . .
H10E H -0.259164 0.084408 0.309618 0.078 Uiso 1 1 calc R U . . .
C10D C 0.1232(2) 0.1080(2) 0.27033(17) 0.0662(7) Uani 1 1 d . . . . .
H10D H 0.078753 0.094262 0.303561 0.079 Uiso 1 1 calc R U . . .
C10B C 0.2089(2) 0.8983(2) 0.22911(17) 0.0645(7) Uani 1 1 d . . . . .
H10B H 0.167468 0.909775 0.198423 0.077 Uiso 1 1 calc R U . . .
C10A C -0.1094(2) 0.8920(2) 0.22735(17) 0.0654(7) Uani 1 1 d . . . . .
H10A H -0.142948 0.906496 0.193463 0.078 Uiso 1 1 calc R U . . .
C11B C 0.2334(2) 0.94622(17) 0.30263(17) 0.0561(6) Uani 1 1 d . . . . .
H11B H 0.210964 0.991762 0.320651 0.067 Uiso 1 1 calc R U . . .
C11A C -0.0855(2) 0.94214(17) 0.30008(17) 0.0587(6) Uani 1 1 d . . . . .
H11A H -0.102985 0.990441 0.315018 0.070 Uiso 1 1 calc R U . . .
C12B C 0.29105(18) 0.92675(15) 0.34935(14) 0.0495(5) Uani 1 1 d . . . . .
H12B H 0.307211 0.959417 0.398578 0.059 Uiso 1 1 calc R U . . .
C12A C -0.03552(17) 0.92081(15) 0.35082(14) 0.0484(5) Uani 1 1 d . . . . .
H12A H -0.019227 0.955025 0.399498 0.058 Uiso 1 1 calc R U . . .
C11F C 0.43090(19) 0.05578(17) 0.20169(16) 0.0544(6) Uani 1 1 d . . . . .
H11F H 0.376586 0.012003 0.184103 0.065 Uiso 1 1 calc R U . . .
C11E C -0.1356(2) 0.1646(2) 0.30091(17) 0.0716(9) Uani 1 1 d . . . . .
H11E H -0.127002 0.196068 0.350736 0.086 Uiso 1 1 calc R U . . .
C11D C 0.1149(2) 0.05822(18) 0.19779(17) 0.0580(6) Uani 1 1 d . . . . .
H11D H 0.064939 0.010493 0.182470 0.070 Uiso 1 1 calc R U . . .
C13A C 0.10014(19) 0.63954(15) 0.40904(14) 0.0491(5) Uani 1 1 d . . . . .
C12F C 0.50111(18) 0.07241(15) 0.15385(14) 0.0467(5) Uani 1 1 d . . . . .
H12F H 0.493836 0.039823 0.104458 0.056 Uiso 1 1 calc R U . . .
C12E C -0.0699(2) 0.18519(19) 0.25171(15) 0.0609(7) Uani 1 1 d . . . . .
H12E H -0.017144 0.230553 0.268744 0.073 Uiso 1 1 calc R U . . .
C12D C 0.17997(18) 0.07838(16) 0.14746(15) 0.0494(5) Uani 1 1 d . . . . .
H12D H 0.173934 0.043989 0.098862 0.059 Uiso 1 1 calc R U . . .
C14A C 0.1798(2) 0.61054(17) 0.39499(17) 0.0634(7) Uani 1 1 d . . . . .
H14A H 0.238556 0.646370 0.392355 0.076 Uiso 1 1 calc R U . . .
C13F C 0.85131(19) 0.33957(16) 0.11131(15) 0.0523(6) Uani 1 1 d . . . . .
C13E C 0.16449(18) 0.34930(14) 0.09885(14) 0.0472(5) Uani 1 1 d . . . . .
C13D C 0.5059(2) 0.35756(15) 0.09077(14) 0.0509(6) Uani 1 1 d . . . . .
C13B C 0.45867(19) 0.65412(16) 0.38767(15) 0.0537(6) Uani 1 1 d . . . . .
C15A C 0.1743(3) 0.52939(19) 0.38472(19) 0.0744(9) Uani 1 1 d . . . . .
H15A H 0.228159 0.510568 0.373617 0.089 Uiso 1 1 calc R U . . .
C14F C 0.8983(2) 0.38140(18) 0.18230(17) 0.0650(7) Uani 1 1 d . . . . .
H14F H 0.889628 0.356260 0.220000 0.078 Uiso 1 1 calc R U . . .
C14E C 0.2028(2) 0.39995(17) 0.16993(16) 0.0658(8) Uani 1 1 d . . . . .
H14E H 0.196898 0.379138 0.210486 0.079 Uiso 1 1 calc R U . . .
C14D C 0.6042(2) 0.38569(18) 0.10628(17) 0.0640(7) Uani 1 1 d . . . . .
H14D H 0.638641 0.349645 0.110005 0.077 Uiso 1 1 calc R U . . .
C14B C 0.4425(2) 0.6135(2) 0.4417(2) 0.0696(8) Uani 1 1 d . . . . .
H14B H 0.427936 0.639686 0.489067 0.084 Uiso 1 1 calc R U . . .
C16A C 0.0895(3) 0.47795(17) 0.39109(18) 0.0720(9) Uani 1 1 d D . . . .
C15F C 0.9583(3) 0.4605(2) 0.1973(2) 0.0815(10) Uani 1 1 d . . . . .
H15F H 0.990717 0.487676 0.244290 0.098 Uiso 1 1 calc R U . . .
C15E C 0.2497(3) 0.48139(19) 0.1803(2) 0.0783(10) Uani 1 1 d . . . . .
H15E H 0.275314 0.515141 0.227746 0.094 Uiso 1 1 calc R U . . .
C15D C 0.6526(3) 0.46677(19) 0.11643(19) 0.0728(8) Uani 1 1 d . . . . .
H15D H 0.718792 0.485093 0.127641 0.087 Uiso 1 1 calc R U . . .
C15B C 0.4480(3) 0.5340(2) 0.4255(2) 0.0828(10) Uani 1 1 d . . . . .
H15B H 0.436160 0.506907 0.461701 0.099 Uiso 1 1 calc R U . . .
C17A C 0.0088(3) 0.50354(19) 0.4073(2) 0.0825(11) Uani 1 1 d . . . . .
H17A H -0.048459 0.467512 0.412598 0.099 Uiso 1 1 calc R U . . .
C16F C 0.9685(3) 0.4975(2) 0.1412(3) 0.0853(11) Uani 1 1 d D . . . .
C16E C 0.2583(3) 0.51205(17) 0.1202(2) 0.0710(9) Uani 1 1 d . . . . .
C16D C 0.6025(3) 0.51886(18) 0.10984(18) 0.0726(9) Uani 1 1 d D . . . .
C16B C 0.4709(3) 0.4956(2) 0.3564(3) 0.0836(11) Uani 1 1 d D . . . .
C18A C 0.0143(2) 0.58483(18) 0.4156(2) 0.0673(8) Uani 1 1 d . . . . .
H18A H -0.040247 0.602804 0.425703 0.081 Uiso 1 1 calc R U . . .
C17F C 0.9222(3) 0.4580(2) 0.0715(2) 0.0811(10) Uani 1 1 d . . . . .
H17F H 0.929871 0.484001 0.034431 0.097 Uiso 1 1 calc R U . . .
C17E C 0.2204(3) 0.46301(18) 0.0500(2) 0.0718(8) Uani 1 1 d . . . . .
H17E H 0.226544 0.484166 0.009655 0.086 Uiso 1 1 calc R U . . .
C17D C 0.5050(3) 0.4941(2) 0.0928(2) 0.0804(10) Uani 1 1 d . . . . .
H17D H 0.472064 0.530665 0.087518 0.097 Uiso 1 1 calc R U . . .
C18B C 0.4806(2) 0.61359(18) 0.31682(17) 0.0657(7) Uani 1 1 d . . . . .
H18B H 0.490874 0.639676 0.279823 0.079 Uiso 1 1 calc R U . . .
C18D C 0.4565(2) 0.41265(18) 0.08350(19) 0.0682(8) Uani 1 1 d . . . . .
H18D H 0.390271 0.394858 0.072321 0.082 Uiso 1 1 calc R U . . .
C18E C 0.1729(2) 0.38195(16) 0.03949(17) 0.0607(7) Uani 1 1 d . . . . .
H18E H 0.146333 0.348994 -0.007966 0.073 Uiso 1 1 calc R U . . .
C18F C 0.8637(2) 0.37868(19) 0.05621(19) 0.0668(7) Uani 1 1 d . . . . .
H18F H 0.832679 0.351675 0.008718 0.080 Uiso 1 1 calc R U . . .
C17B C 0.4871(3) 0.5340(2) 0.3017(2) 0.0834(10) Uani 1 1 d . . . . .
H17B H 0.502270 0.507168 0.254824 0.100 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1C C2C 1.366(3) . ?
C1C N1C 1.368(3) . ?
C1C C7C 1.471(3) . ?
C2C C3C 1.408(3) . ?
C3C C4C 1.384(3) . ?
C3C C13C 1.485(3) . ?
C4C C6C 1.435(3) . ?
C4C C5C 1.444(3) . ?
C5C O1C 1.239(3) . ?
C5C N1C 1.369(3) . ?
C6C N2C 1.137(3) . ?
C7C C12C 1.391(3) . ?
C7C C8C 1.394(3) . ?
C8C C9C 1.379(4) . ?
C10C C9C 1.365(4) . ?
C10C C11C 1.389(4) . ?
C11C C12C 1.379(4) . ?
C13C C14C 1.384(4) . ?
C13C C18C 1.393(4) . ?
C14C C15C 1.388(4) . ?
C15C C16C 1.365(5) . ?
C16C C17C 1.386(5) . ?
C16C Cl1C 1.750(3) . ?
C17C C18C 1.392(4) . ?
C1E N1E 1.361(3) . ?
C1E C2E 1.374(3) . ?
C1E C7E 1.470(3) . ?
N1E C5E 1.375(3) . ?
O1E C5E 1.237(3) . ?
Cl1E C16E 1.740(3) . ?
C1D N1D 1.361(3) . ?
C1D C2D 1.384(3) . ?
C1D C7D 1.476(3) . ?
N1D C5D 1.376(3) . ?
O1D C5D 1.235(3) . ?
Cl1D C16D 1.747(3) . ?
Cl2D C16D 1.747(3) . ?
C1B N1B 1.366(3) . ?
C1B C2B 1.368(4) . ?
C1B C7B 1.470(3) . ?
N1B C5B 1.370(3) . ?
O1B C5B 1.242(3) . ?
Cl1B C16B 1.755(4) . ?
Cl2B C16B 1.818(7) . ?
C1A N1A 1.369(3) . ?
C1A C2A 1.379(3) . ?
C1A C7A 1.476(3) . ?
O1A C5A 1.239(3) . ?
Cl1A C16A 1.752(3) . ?
Cl2A C16A 1.752(3) . ?
N1A C5A 1.374(3) . ?
C2B C3B 1.402(3) . ?
N2B C6B 1.142(4) . ?
C2A C3A 1.397(3) . ?
C1F N1F 1.364(3) . ?
C1F C2F 1.374(3) . ?
C1F C7F 1.470(3) . ?
O1F C5F 1.241(3) . ?
Cl1F C16F 1.759(3) . ?
Cl2F C16F 1.828(7) . ?
N1F C5F 1.376(3) . ?
N2A C6A 1.142(4) . ?
C3B C4B 1.386(3) . ?
C3B C13B 1.485(4) . ?
C3A C4A 1.383(3) . ?
C3A C13A 1.486(3) . ?
C2F C3F 1.402(3) . ?
N2F C6F 1.139(4) . ?
C2E C3E 1.407(3) . ?
N2E C6E 1.140(3) . ?
C2D C3D 1.405(3) . ?
N2D C6D 1.144(4) . ?
C3D C4D 1.376(3) . ?
C3D C13D 1.491(3) . ?
C4B C6B 1.430(3) . ?
C4B C5B 1.439(4) . ?
C4A C6A 1.426(3) . ?
C4A C5A 1.444(3) . ?
C3F C4F 1.382(3) . ?
C3F C13F 1.487(3) . ?
C3E C4E 1.381(3) . ?
C3E C13E 1.485(3) . ?
C4D C6D 1.429(3) . ?
C4D C5D 1.449(3) . ?
C4F C6F 1.435(3) . ?
C4F C5F 1.442(3) . ?
C4E C6E 1.431(3) . ?
C4E C5E 1.442(3) . ?
C7A C12A 1.390(4) . ?
C7A C8A 1.398(4) . ?
C7F C8F 1.391(3) . ?
C7F C12F 1.398(3) . ?
C7E C12E 1.393(3) . ?
C7E C8E 1.397(3) . ?
C7D C12D 1.395(3) . ?
C7D C8D 1.395(4) . ?
C7B C12B 1.383(4) . ?
C7B C8B 1.392(4) . ?
C8F C9F 1.384(4) . ?
C8E C9E 1.386(4) . ?
C8D C9D 1.383(4) . ?
C8B C9B 1.381(4) . ?
C8A C9A 1.374(4) . ?
C9E C10E 1.381(4) . ?
C9D C10D 1.380(5) . ?
C9B C10B 1.364(5) . ?
C9A C10A 1.370(5) . ?
C9F C10F 1.378(4) . ?
C10F C11F 1.385(4) . ?
C10E C11E 1.377(5) . ?
C10D C11D 1.380(4) . ?
C10B C11B 1.385(4) . ?
C10A C11A 1.384(4) . ?
C11B C12B 1.382(4) . ?
C11A C12A 1.387(4) . ?
C11F C12F 1.384(4) . ?
C11E C12E 1.378(4) . ?
C11D C12D 1.385(4) . ?
C13A C14A 1.382(4) . ?
C13A C18A 1.392(4) . ?
C14A C15A 1.386(4) . ?
C13F C18F 1.388(4) . ?
C13F C14F 1.397(4) . ?
C13E C18E 1.385(4) . ?
C13E C14E 1.394(4) . ?
C13D C14D 1.378(4) . ?
C13D C18D 1.397(4) . ?
C13B C14B 1.390(4) . ?
C13B C18B 1.399(4) . ?
C15A C16A 1.353(5) . ?
C14F C15F 1.395(4) . ?
C14E C15E 1.388(4) . ?
C14D C15D 1.388(4) . ?
C14B C15B 1.387(5) . ?
C16A C17A 1.370(6) . ?
C15F C16F 1.380(6) . ?
C15E C16E 1.377(5) . ?
C15D C16D 1.353(5) . ?
C15B C16B 1.367(6) . ?
C17A C18A 1.395(4) . ?
C16F C17F 1.370(6) . ?
C16E C17E 1.372(5) . ?
C16D C17D 1.372(6) . ?
C16B C17B 1.375(6) . ?
C17F C18F 1.391(4) . ?
C17E C18E 1.384(4) . ?
C17D C18D 1.397(4) . ?
C18B C17B 1.395(5) . ?

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
C2C C1C N1C 118.7(2) . . ?
C2C C1C C7C 122.7(2) . . ?
N1C C1C C7C 118.6(2) . . ?
C1C C2C C3C 121.1(2) . . ?
C4C C3C C2C 118.5(2) . . ?
C4C C3C C13C 122.6(2) . . ?
C2C C3C C13C 118.82(19) . . ?
C3C C4C C6C 122.6(2) . . ?
C3C C4C C5C 121.4(2) . . ?
C6C C4C C5C 115.97(19) . . ?
O1C C5C N1C 120.7(2) . . ?
O1C C5C C4C 124.0(2) . . ?
N1C C5C C4C 115.34(19) . . ?
N2C C6C C4C 178.5(3) . . ?
C12C C7C C8C 118.8(2) . . ?
C12C C7C C1C 122.0(2) . . ?
C8C C7C C1C 119.2(2) . . ?
C9C C8C C7C 120.6(3) . . ?
C9C C10C C11C 119.6(3) . . ?
C10C C9C C8C 120.4(3) . . ?
C12C C11C C10C 120.6(3) . . ?
C11C C12C C7C 119.9(2) . . ?
C14C C13C C18C 119.6(2) . . ?
C14C C13C C3C 120.3(2) . . ?
C18C C13C C3C 120.1(2) . . ?
C13C C14C C15C 120.2(3) . . ?
C16C C15C C14C 119.9(3) . . ?
C15C C16C C17C 121.0(3) . . ?
C15C C16C Cl1C 118.8(3) . . ?
C17C C16C Cl1C 120.2(3) . . ?
C16C C17C C18C 119.3(3) . . ?
C17C C18C C13C 120.0(3) . . ?
N1E C1E C2E 118.4(2) . . ?
N1E C1E C7E 118.7(2) . . ?
C2E C1E C7E 122.9(2) . . ?
C1E N1E C5E 125.03(19) . . ?
N1D C1D C2D 118.7(2) . . ?
N1D C1D C7D 117.9(2) . . ?
C2D C1D C7D 123.3(2) . . ?
C1D N1D C5D 125.0(2) . . ?
C1C N1C C5C 124.80(19) . . ?
N1B C1B C2B 118.5(2) . . ?
N1B C1B C7B 118.6(2) . . ?
C2B C1B C7B 122.9(2) . . ?
C1B N1B C5B 125.0(2) . . ?
N1A C1A C2A 118.7(2) . . ?
N1A C1A C7A 117.6(2) . . ?
C2A C1A C7A 123.7(2) . . ?
C1A N1A C5A 124.6(2) . . ?
C1B C2B C3B 120.9(2) . . ?
C1A C2A C3A 120.8(2) . . ?
N1F C1F C2F 118.5(2) . . ?
N1F C1F C7F 118.6(2) . . ?
C2F C1F C7F 122.9(2) . . ?
C1F N1F C5F 125.0(2) . . ?
C4B C3B C2B 119.2(2) . . ?
C4B C3B C13B 121.4(2) . . ?
C2B C3B C13B 119.4(2) . . ?
C4A C3A C2A 119.0(2) . . ?
C4A C3A C13A 122.0(2) . . ?
C2A C3A C13A 119.0(2) . . ?
C1F C2F C3F 120.9(2) . . ?
C1E C2E C3E 121.1(2) . . ?
C1D C2D C3D 120.4(2) . . ?
C4D C3D C2D 119.3(2) . . ?
C4D C3D C13D 121.9(2) . . ?
C2D C3D C13D 118.9(2) . . ?
C3B C4B C6B 122.4(2) . . ?
C3B C4B C5B 120.8(2) . . ?
C6B C4B C5B 116.6(2) . . ?
C3A C4A C6A 122.3(2) . . ?
C3A C4A C5A 121.4(2) . . ?
C6A C4A C5A 116.3(2) . . ?
C4F C3F C2F 119.3(2) . . ?
C4F C3F C13F 121.6(2) . . ?
C2F C3F C13F 119.1(2) . . ?
C4E C3E C2E 118.8(2) . . ?
C4E C3E C13E 122.1(2) . . ?
C2E C3E C13E 119.1(2) . . ?
C3D C4D C6D 122.3(2) . . ?
C3D C4D C5D 121.4(2) . . ?
C6D C4D C5D 116.4(2) . . ?
O1D C5D N1D 120.9(2) . . ?
O1D C5D C4D 124.1(2) . . ?
N1D C5D C4D 115.0(2) . . ?
O1B C5B N1B 120.5(2) . . ?
O1B C5B C4B 123.9(2) . . ?
N1B C5B C4B 115.5(2) . . ?
O1A C5A N1A 120.6(2) . . ?
O1A C5A C4A 124.1(2) . . ?
N1A C5A C4A 115.26(19) . . ?
C3F C4F C6F 122.4(2) . . ?
C3F C4F C5F 120.9(2) . . ?
C6F C4F C5F 116.6(2) . . ?
C3E C4E C6E 122.9(2) . . ?
C3E C4E C5E 121.1(2) . . ?
C6E C4E C5E 115.9(2) . . ?
N2A C6A C4A 178.5(3) . . ?
O1F C5F N1F 120.6(2) . . ?
O1F C5F C4F 124.0(2) . . ?
N1F C5F C4F 115.4(2) . . ?
O1E C5E N1E 120.8(2) . . ?
O1E C5E C4E 123.8(2) . . ?
N1E C5E C4E 115.41(19) . . ?
C12A C7A C8A 118.5(2) . . ?
C12A C7A C1A 122.2(2) . . ?
C8A C7A C1A 119.3(2) . . ?
N2F C6F C4F 178.7(3) . . ?
N2E C6E C4E 177.9(3) . . ?
N2D C6D C4D 178.7(3) . . ?
N2B C6B C4B 179.0(3) . . ?
C8F C7F C12F 118.5(2) . . ?
C8F C7F C1F 119.4(2) . . ?
C12F C7F C1F 122.0(2) . . ?
C12E C7E C8E 118.6(2) . . ?
C12E C7E C1E 119.4(2) . . ?
C8E C7E C1E 122.0(2) . . ?
C12D C7D C8D 118.6(2) . . ?
C12D C7D C1D 122.2(2) . . ?
C8D C7D C1D 119.2(2) . . ?
C12B C7B C8B 118.2(2) . . ?
C12B C7B C1B 122.2(2) . . ?
C8B C7B C1B 119.5(2) . . ?
C9F C8F C7F 120.8(3) . . ?
C9E C8E C7E 119.7(2) . . ?
C9D C8D C7D 120.8(3) . . ?
C9B C8B C7B 120.8(3) . . ?
C9A C8A C7A 120.7(3) . . ?
C10E C9E C8E 120.9(3) . . ?
C10D C9D C8D 120.2(3) . . ?
C10B C9B C8B 120.5(3) . . ?
C10A C9A C8A 120.6(3) . . ?
C10F C9F C8F 120.3(3) . . ?
C9F C10F C11F 119.3(3) . . ?
C11E C10E C9E 119.5(3) . . ?
C11D C10D C9D 119.5(3) . . ?
C9B C10B C11B 119.3(3) . . ?
C9A C10A C11A 119.6(3) . . ?
C12B C11B C10B 120.4(3) . . ?
C10A C11A C12A 120.4(3) . . ?
C11B C12B C7B 120.6(2) . . ?
C11A C12A C7A 120.2(2) . . ?
C12F C11F C10F 120.8(3) . . ?
C10E C11E C12E 120.3(3) . . ?
C10D C11D C12D 120.9(3) . . ?
C14A C13A C18A 117.5(3) . . ?
C14A C13A C3A 122.2(2) . . ?
C18A C13A C3A 120.2(3) . . ?
C11F C12F C7F 120.1(2) . . ?
C11E C12E C7E 120.9(3) . . ?
C11D C12D C7D 120.0(3) . . ?
C13A C14A C15A 121.6(3) . . ?
C18F C13F C14F 118.8(3) . . ?
C18F C13F C3F 120.8(3) . . ?
C14F C13F C3F 120.5(2) . . ?
C18E C13E C14E 118.9(2) . . ?
C18E C13E C3E 120.3(2) . . ?
C14E C13E C3E 120.7(2) . . ?
C14D C13D C18D 118.0(3) . . ?
C14D C13D C3D 122.0(3) . . ?
C18D C13D C3D 120.0(3) . . ?
C14B C13B C18B 118.9(3) . . ?
C14B C13B C3B 120.6(3) . . ?
C18B C13B C3B 120.6(3) . . ?
C16A C15A C14A 119.1(3) . . ?
C15F C14F C13F 120.8(3) . . ?
C15E C14E C13E 120.1(3) . . ?
C13D C14D C15D 121.3(3) . . ?
C15B C14B C13B 120.4(3) . . ?
C15A C16A C17A 122.0(3) . . ?
C15A C16A Cl1A 122.1(3) . . ?
C17A C16A Cl1A 115.8(3) . . ?
C15A C16A Cl2A 104.7(5) . . ?
C17A C16A Cl2A 132.9(5) . . ?
C16F C15F C14F 118.8(3) . . ?
C16E C15E C14E 119.8(3) . . ?
C16D C15D C14D 119.3(3) . . ?
C16B C15B C14B 120.1(4) . . ?
C16A C17A C18A 118.5(3) . . ?
C17F C16F C15F 121.4(3) . . ?
C17F C16F Cl1F 121.9(3) . . ?
C15F C16F Cl1F 116.7(3) . . ?
C17F C16F Cl2F 99.4(4) . . ?
C15F C16F Cl2F 137.0(4) . . ?
C17E C16E C15E 120.7(3) . . ?
C17E C16E Cl1E 118.6(3) . . ?
C15E C16E Cl1E 120.7(3) . . ?
C15D C16D C17D 122.2(3) . . ?
C15D C16D Cl1D 117.7(3) . . ?
C17D C16D Cl1D 120.1(3) . . ?
C15D C16D Cl2D 127.9(10) . . ?
C17D C16D Cl2D 109.5(10) . . ?
C17B C16B C15B 120.9(3) . . ?
C17B C16B Cl1B 117.1(4) . . ?
C15B C16B Cl1B 122.0(3) . . ?
C17B C16B Cl2B 137.4(5) . . ?
C15B C16B Cl2B 99.0(5) . . ?
C13A C18A C17A 121.1(3) . . ?
C16F C17F C18F 119.8(3) . . ?
C16E C17E C18E 119.7(3) . . ?
C16D C17D C18D 118.3(3) . . ?
C17B C18B C13B 120.0(3) . . ?
C13D C18D C17D 120.9(3) . . ?
C17E C18E C13E 120.8(3) . . ?
C13F C18F C17F 120.5(3) . . ?
C16B C17B C18B 119.7(4) . . ?

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
N1C C1C C2C C3C 1.8(3) . . . . ?
C7C C1C C2C C3C -179.8(2) . . . . ?
C1C C2C C3C C4C 2.0(4) . . . . ?
C1C C2C C3C C13C -175.5(2) . . . . ?
C2C C3C C4C C6C 173.2(2) . . . . ?
C13C C3C C4C C6C -9.3(4) . . . . ?
C2C C3C C4C C5C -4.0(3) . . . . ?
C13C C3C C4C C5C 173.4(2) . . . . ?
C3C C4C C5C O1C -179.0(2) . . . . ?
C6C C4C C5C O1C 3.6(3) . . . . ?
C3C C4C C5C N1C 2.1(3) . . . . ?
C6C C4C C5C N1C -175.2(2) . . . . ?
C2C C1C C7C C12C -151.8(2) . . . . ?
N1C C1C C7C C12C 26.6(3) . . . . ?
C2C C1C C7C C8C 28.3(4) . . . . ?
N1C C1C C7C C8C -153.2(2) . . . . ?
C12C C7C C8C C9C 2.2(4) . . . . ?
C1C C7C C8C C9C -178.0(3) . . . . ?
C11C C10C C9C C8C -1.3(5) . . . . ?
C7C C8C C9C C10C -0.4(5) . . . . ?
C9C C10C C11C C12C 1.2(5) . . . . ?
C10C C11C C12C C7C 0.6(4) . . . . ?
C8C C7C C12C C11C -2.3(4) . . . . ?
C1C C7C C12C C11C 177.9(2) . . . . ?
C4C C3C C13C C14C -46.1(4) . . . . ?
C2C C3C C13C C14C 131.3(3) . . . . ?
C4C C3C C13C C18C 136.5(3) . . . . ?
C2C C3C C13C C18C -46.1(3) . . . . ?
C18C C13C C14C C15C -0.7(4) . . . . ?
C3C C13C C14C C15C -178.1(3) . . . . ?
C13C C14C C15C C16C 0.6(5) . . . . ?
C14C C15C C16C C17C -0.6(5) . . . . ?
C14C C15C C16C Cl1C -179.3(3) . . . . ?
C15C C16C C17C C18C 0.7(5) . . . . ?
Cl1C C16C C17C C18C 179.4(3) . . . . ?
C16C C17C C18C C13C -0.8(5) . . . . ?
C14C C13C C18C C17C 0.8(5) . . . . ?
C3C C13C C18C C17C 178.2(3) . . . . ?
C2E C1E N1E C5E 4.0(3) . . . . ?
C7E C1E N1E C5E -176.6(2) . . . . ?
C2D C1D N1D C5D 4.4(4) . . . . ?
C7D C1D N1D C5D -174.0(2) . . . . ?
C2C C1C N1C C5C -3.8(3) . . . . ?
C7C C1C N1C C5C 177.7(2) . . . . ?
O1C C5C N1C C1C -177.0(2) . . . . ?
C4C C5C N1C C1C 1.8(3) . . . . ?
C2B C1B N1B C5B 2.1(4) . . . . ?
C7B C1B N1B C5B -177.9(2) . . . . ?
C2A C1A N1A C5A 4.2(4) . . . . ?
C7A C1A N1A C5A -174.1(2) . . . . ?
N1B C1B C2B C3B 0.1(4) . . . . ?
C7B C1B C2B C3B -179.8(2) . . . . ?
N1A C1A C2A C3A -4.3(4) . . . . ?
C7A C1A C2A C3A 173.8(2) . . . . ?
C2F C1F N1F C5F 2.7(4) . . . . ?
C7F C1F N1F C5F -178.4(2) . . . . ?
C1B C2B C3B C4B -1.6(4) . . . . ?
C1B C2B C3B C13B 178.3(2) . . . . ?
C1A C2A C3A C4A 0.6(4) . . . . ?
C1A C2A C3A C13A -179.9(2) . . . . ?
N1F C1F C2F C3F -0.4(4) . . . . ?
C7F C1F C2F C3F -179.3(2) . . . . ?
N1E C1E C2E C3E -1.7(4) . . . . ?
C7E C1E C2E C3E 178.9(2) . . . . ?
N1D C1D C2D C3D -4.5(4) . . . . ?
C7D C1D C2D C3D 173.8(2) . . . . ?
C1D C2D C3D C4D 0.7(4) . . . . ?
C1D C2D C3D C13D -180.0(2) . . . . ?
C2B C3B C4B C6B -174.7(2) . . . . ?
C13B C3B C4B C6B 5.4(4) . . . . ?
C2B C3B C4B C5B 0.9(4) . . . . ?
C13B C3B C4B C5B -179.0(2) . . . . ?
C2A C3A C4A C6A -177.0(2) . . . . ?
C13A C3A C4A C6A 3.6(4) . . . . ?
C2A C3A C4A C5A 3.4(4) . . . . ?
C13A C3A C4A C5A -176.1(2) . . . . ?
C1F C2F C3F C4F -1.6(4) . . . . ?
C1F C2F C3F C13F 177.6(2) . . . . ?
C1E C2E C3E C4E -2.1(4) . . . . ?
C1E C2E C3E C13E 176.5(2) . . . . ?
C2D C3D C4D C6D -177.1(2) . . . . ?
C13D C3D C4D C6D 3.5(4) . . . . ?
C2D C3D C4D C5D 3.5(4) . . . . ?
C13D C3D C4D C5D -175.8(2) . . . . ?
C1D N1D C5D O1D 178.1(2) . . . . ?
C1D N1D C5D C4D -0.3(3) . . . . ?
C3D C4D C5D O1D 178.0(3) . . . . ?
C6D C4D C5D O1D -1.4(4) . . . . ?
C3D C4D C5D N1D -3.7(3) . . . . ?
C6D C4D C5D N1D 176.9(2) . . . . ?
C1B N1B C5B O1B 175.9(2) . . . . ?
C1B N1B C5B C4B -2.7(3) . . . . ?
C3B C4B C5B O1B -177.5(3) . . . . ?
C6B C4B C5B O1B -1.6(4) . . . . ?
C3B C4B C5B N1B 1.1(3) . . . . ?
C6B C4B C5B N1B 176.9(2) . . . . ?
C1A N1A C5A O1A 178.5(2) . . . . ?
C1A N1A C5A C4A -0.3(3) . . . . ?
C3A C4A C5A O1A 177.7(3) . . . . ?
C6A C4A C5A O1A -1.9(4) . . . . ?
C3A C4A C5A N1A -3.5(3) . . . . ?
C6A C4A C5A N1A 176.8(2) . . . . ?
C2F C3F C4F C6F -174.7(2) . . . . ?
C13F C3F C4F C6F 6.1(4) . . . . ?
C2F C3F C4F C5F 1.6(4) . . . . ?
C13F C3F C4F C5F -177.6(2) . . . . ?
C2E C3E C4E C6E -173.0(2) . . . . ?
C13E C3E C4E C6E 8.4(4) . . . . ?
C2E C3E C4E C5E 3.9(3) . . . . ?
C13E C3E C4E C5E -174.6(2) . . . . ?
C1F N1F C5F O1F 176.6(2) . . . . ?
C1F N1F C5F C4F -2.7(3) . . . . ?
C3F C4F C5F O1F -178.8(2) . . . . ?
C6F C4F C5F O1F -2.4(4) . . . . ?
C3F C4F C5F N1F 0.5(3) . . . . ?
C6F C4F C5F N1F 177.0(2) . . . . ?
C1E N1E C5E O1E 176.8(2) . . . . ?
C1E N1E C5E C4E -2.2(3) . . . . ?
C3E C4E C5E O1E 179.1(2) . . . . ?
C6E C4E C5E O1E -3.7(4) . . . . ?
C3E C4E C5E N1E -1.9(3) . . . . ?
C6E C4E C5E N1E 175.3(2) . . . . ?
N1A C1A C7A C12A -26.2(3) . . . . ?
C2A C1A C7A C12A 155.7(2) . . . . ?
N1A C1A C7A C8A 151.1(3) . . . . ?
C2A C1A C7A C8A -27.0(4) . . . . ?
N1F C1F C7F C8F 156.9(3) . . . . ?
C2F C1F C7F C8F -24.3(4) . . . . ?
N1F C1F C7F C12F -22.4(3) . . . . ?
C2F C1F C7F C12F 156.4(2) . . . . ?
N1E C1E C7E C12E 153.5(3) . . . . ?
C2E C1E C7E C12E -27.1(4) . . . . ?
N1E C1E C7E C8E -25.3(3) . . . . ?
C2E C1E C7E C8E 154.0(2) . . . . ?
N1D C1D C7D C12D -26.7(3) . . . . ?
C2D C1D C7D C12D 155.0(3) . . . . ?
N1D C1D C7D C8D 150.8(3) . . . . ?
C2D C1D C7D C8D -27.5(4) . . . . ?
N1B C1B C7B C12B -21.2(4) . . . . ?
C2B C1B C7B C12B 158.8(3) . . . . ?
N1B C1B C7B C8B 156.1(3) . . . . ?
C2B C1B C7B C8B -23.9(4) . . . . ?
C12F C7F C8F C9F -2.9(5) . . . . ?
C1F C7F C8F C9F 177.8(3) . . . . ?
C12E C7E C8E C9E 1.7(4) . . . . ?
C1E C7E C8E C9E -179.5(2) . . . . ?
C12D C7D C8D C9D -0.3(5) . . . . ?
C1D C7D C8D C9D -177.9(3) . . . . ?
C12B C7B C8B C9B -3.8(5) . . . . ?
C1B C7B C8B C9B 178.8(3) . . . . ?
C12A C7A C8A C9A -0.9(5) . . . . ?
C1A C7A C8A C9A -178.4(3) . . . . ?
C7E C8E C9E C10E -0.2(4) . . . . ?
C7D C8D C9D C10D -1.0(6) . . . . ?
C7B C8B C9B C10B 0.4(6) . . . . ?
C7A C8A C9A C10A 0.4(6) . . . . ?
C7F C8F C9F C10F 0.1(6) . . . . ?
C8F C9F C10F C11F 2.7(5) . . . . ?
C8E C9E C10E C11E -1.4(5) . . . . ?
C8D C9D C10D C11D 1.5(6) . . . . ?
C8B C9B C10B C11B 3.2(6) . . . . ?
C8A C9A C10A C11A 0.1(6) . . . . ?
C9B C10B C11B C12B -3.3(5) . . . . ?
C9A C10A C11A C12A 0.0(5) . . . . ?
C10B C11B C12B C7B -0.2(4) . . . . ?
C8B C7B C12B C11B 3.6(4) . . . . ?
C1B C7B C12B C11B -179.0(2) . . . . ?
C10A C11A C12A C7A -0.5(4) . . . . ?
C8A C7A C12A C11A 1.0(4) . . . . ?
C1A C7A C12A C11A 178.3(2) . . . . ?
C9F C10F C11F C12F -2.7(5) . . . . ?
C9E C10E C11E C12E 1.5(5) . . . . ?
C9D C10D C11D C12D -0.6(5) . . . . ?
C4A C3A C13A C14A -57.0(4) . . . . ?
C2A C3A C13A C14A 123.5(3) . . . . ?
C4A C3A C13A C18A 121.3(3) . . . . ?
C2A C3A C13A C18A -58.2(3) . . . . ?
C10F C11F C12F C7F -0.1(4) . . . . ?
C8F C7F C12F C11F 2.9(4) . . . . ?
C1F C7F C12F C11F -177.8(2) . . . . ?
C10E C11E C12E C7E 0.1(6) . . . . ?
C8E C7E C12E C11E -1.6(5) . . . . ?
C1E C7E C12E C11E 179.5(3) . . . . ?
C10D C11D C12D C7D -0.6(4) . . . . ?
C8D C7D C12D C11D 1.1(4) . . . . ?
C1D C7D C12D C11D 178.6(2) . . . . ?
C18A C13A C14A C15A 2.6(4) . . . . ?
C3A C13A C14A C15A -179.1(3) . . . . ?
C4F C3F C13F C18F 48.7(4) . . . . ?
C2F C3F C13F C18F -130.4(3) . . . . ?
C4F C3F C13F C14F -131.6(3) . . . . ?
C2F C3F C13F C14F 49.3(4) . . . . ?
C4E C3E C13E C18E 46.4(4) . . . . ?
C2E C3E C13E C18E -132.2(3) . . . . ?
C4E C3E C13E C14E -135.9(3) . . . . ?
C2E C3E C13E C14E 45.5(4) . . . . ?
C4D C3D C13D C14D -57.6(4) . . . . ?
C2D C3D C13D C14D 123.1(3) . . . . ?
C4D C3D C13D C18D 121.5(3) . . . . ?
C2D C3D C13D C18D -57.8(4) . . . . ?
C4B C3B C13B C14B 51.8(4) . . . . ?
C2B C3B C13B C14B -128.1(3) . . . . ?
C4B C3B C13B C18B -128.4(3) . . . . ?
C2B C3B C13B C18B 51.7(4) . . . . ?
C13A C14A C15A C16A -2.2(5) . . . . ?
C18F C13F C14F C15F -1.3(5) . . . . ?
C3F C13F C14F C15F 179.0(3) . . . . ?
C18E C13E C14E C15E -1.0(5) . . . . ?
C3E C13E C14E C15E -178.6(3) . . . . ?
C18D C13D C14D C15D 1.7(5) . . . . ?
C3D C13D C14D C15D -179.1(3) . . . . ?
C18B C13B C14B C15B -0.1(5) . . . . ?
C3B C13B C14B C15B 179.7(3) . . . . ?
C14A C15A C16A C17A 0.1(5) . . . . ?
C14A C15A C16A Cl1A -176.6(3) . . . . ?
C14A C15A C16A Cl2A 174.1(5) . . . . ?
C13F C14F C15F C16F 1.6(5) . . . . ?
C13E C14E C15E C16E 0.0(6) . . . . ?
C13D C14D C15D C16D -1.0(5) . . . . ?
C13B C14B C15B C16B 1.0(5) . . . . ?
C15A C16A C17A C18A 1.5(5) . . . . ?
Cl1A C16A C17A C18A 178.4(3) . . . . ?
Cl2A C16A C17A C18A -170.5(6) . . . . ?
C14F C15F C16F C17F -0.9(6) . . . . ?
C14F C15F C16F Cl1F -178.4(3) . . . . ?
C14F C15F C16F Cl2F 157.9(6) . . . . ?
C14E C15E C16E C17E 0.4(6) . . . . ?
C14E C15E C16E Cl1E -179.0(3) . . . . ?
C14D C15D C16D C17D -0.5(5) . . . . ?
C14D C15D C16D Cl1D 179.6(3) . . . . ?
C14D C15D C16D Cl2D -171.8(10) . . . . ?
C14B C15B C16B C17B -1.1(6) . . . . ?
C14B C15B C16B Cl1B 177.0(3) . . . . ?
C14B C15B C16B Cl2B -165.4(4) . . . . ?
C14A C13A C18A C17A -0.8(5) . . . . ?
C3A C13A C18A C17A -179.2(3) . . . . ?
C16A C17A C18A C13A -1.1(5) . . . . ?
C15F C16F C17F C18F -0.2(6) . . . . ?
Cl1F C16F C17F C18F 177.3(3) . . . . ?
Cl2F C16F C17F C18F -165.6(4) . . . . ?
C15E C16E C17E C18E 0.1(6) . . . . ?
Cl1E C16E C17E C18E 179.5(3) . . . . ?
C15D C16D C17D C18D 1.3(5) . . . . ?
Cl1D C16D C17D C18D -178.8(3) . . . . ?
Cl2D C16D C17D C18D 174.0(9) . . . . ?
C14B C13B C18B C17B -0.8(5) . . . . ?
C3B C13B C18B C17B 179.5(3) . . . . ?
C14D C13D C18D C17D -0.9(5) . . . . ?
C3D C13D C18D C17D 179.9(3) . . . . ?
C16D C17D C18D C13D -0.5(5) . . . . ?
C16E C17E C18E C13E -1.0(5) . . . . ?
C14E C13E C18E C17E 1.5(5) . . . . ?
C3E C13E C18E C17E 179.1(3) . . . . ?
C14F C13F C18F C17F 0.2(5) . . . . ?
C3F C13F C18F C17F 179.9(3) . . . . ?
C16F C17F C18F C13F 0.5(5) . . . . ?
C15B C16B C17B C18B 0.3(6) . . . . ?
Cl1B C16B C17B C18B -177.9(3) . . . . ?
Cl2B C16B C17B C18B 157.0(5) . . . . ?
C13B C18B C17B C16B 0.6(5) . . . . ?

_refine_diff_density_max         0.803
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.073



