# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_756_ZCW742_1m_a
_database_code_depnum_ccdc_archive 'CCDC 2284977'
loop_
_audit_author_name
_audit_author_address
'Kazutaka Shoyama'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-07-27 deposited with the CCDC.	2023-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H24 N2 O4, 3.076(C H Cl3)'
_chemical_formula_sum            'C43.08 H27.08 Cl9.23 N2 O4'
_chemical_formula_weight         963.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.7021(11)
_cell_length_b                   34.941(2)
_cell_length_c                   26.6821(18)
_cell_angle_alpha                90
_cell_angle_beta                 104.779(3)
_cell_angle_gamma                90
_cell_volume                     16859.1(19)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9791
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      72.02

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             7815
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    5.983
_shelx_estimated_absorpt_T_min   0.235
_shelx_estimated_absorpt_T_max   0.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4052
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_PhotonII
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81596
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_av_R_equivalents  0.1648
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.529
_diffrn_reflns_theta_max         72.257
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16585
_reflns_number_gt                12953
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1147P)²+53.1712P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         16585
_refine_ls_number_parameters     1272
_refine_ls_number_restraints     948
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0796
_refine_ls_wR_factor_ref         0.2312
_refine_ls_wR_factor_gt          0.2103
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_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
O1_1 O 0.72452(13) 0.22522(8) 0.65160(10) 0.0352(6) Uani 1 1 d . . . . .
O2_1 O 0.6754(2) 0.26578(16) 0.79997(14) 0.0799(16) Uani 1 1 d . . . . .
N1_1 N 0.67888(16) 0.24419(10) 0.71973(12) 0.0340(7) Uani 1 1 d . . . . .
C1_1 C 0.96016(18) 0.29429(12) 0.64042(14) 0.0308(7) Uani 1 1 d . . . . .
H1_1 H 0.997398 0.297617 0.622349 0.037 Uiso 1 1 calc R U . . .
C2_1 C 0.88853(19) 0.28946(12) 0.61276(14) 0.0334(8) Uani 1 1 d . . . . .
H2_1 H 0.876080 0.290846 0.575996 0.040 Uiso 1 1 calc R U . . .
C3_1 C 0.83306(18) 0.28242(11) 0.63879(14) 0.0301(7) Uani 1 1 d . . . . .
H3_1 H 0.783957 0.277326 0.619260 0.036 Uiso 1 1 calc R U . . .
C4_1 C 0.84901(17) 0.28283(10) 0.69212(13) 0.0247(6) Uani 1 1 d . . . . .
C5_1 C 0.79048(17) 0.27157(10) 0.71635(13) 0.0255(6) Uani 1 1 d . . . . .
C6_1 C 0.77688(17) 0.28259(11) 0.76158(13) 0.0274(7) Uani 1 1 d . . . . .
C7_1 C 0.82072(18) 0.30741(11) 0.80136(13) 0.0270(7) Uani 1 1 d . . . . .
C8_1 C 0.89360(18) 0.31243(10) 0.80664(12) 0.0255(6) Uani 1 1 d . . . . .
H8_1 H 0.916907 0.328666 0.834598 0.031 Uiso 1 1 calc R U . . .
C9_1 C 0.94332(17) 0.29743(10) 0.77715(13) 0.0244(6) Uani 1 1 d . . . . .
C10_1 C 0.92359(17) 0.29120(10) 0.72294(13) 0.0241(6) Uani 1 1 d . . . . .
C11_1 C 0.98053(17) 0.29446(10) 0.69543(13) 0.0251(6) Uani 1 1 d . . . . .
C12_1 C 0.78441(18) 0.32759(11) 0.83764(14) 0.0297(7) Uani 1 1 d . . . . .
C13_1 C 0.7199(2) 0.34865(15) 0.81917(17) 0.0442(10) Uani 1 1 d . . . . .
H13_1 H 0.697052 0.349290 0.783039 0.053 Uiso 1 1 calc R U . . .
C14_1 C 0.6886(2) 0.36888(17) 0.85345(19) 0.0537(12) Uani 1 1 d . . . . .
H14_1 H 0.645264 0.383750 0.840492 0.064 Uiso 1 1 calc R U . . .
C15_1 C 0.7204(2) 0.36726(16) 0.90616(19) 0.0505(11) Uani 1 1 d . . . . .
H15_1 H 0.698541 0.380713 0.929389 0.061 Uiso 1 1 calc R U . . .
C16_1 C 0.7839(2) 0.34621(14) 0.92517(16) 0.0422(9) Uani 1 1 d . . . . .
H16_1 H 0.805689 0.344943 0.961426 0.051 Uiso 1 1 calc R U . . .
C17_1 C 0.8159(2) 0.32679(12) 0.89064(15) 0.0333(8) Uani 1 1 d . . . . .
H17_1 H 0.860128 0.312700 0.903739 0.040 Uiso 1 1 calc R U . . .
C18_1 C 0.72933(17) 0.24441(11) 0.68985(13) 0.0281(7) Uani 1 1 d . . . . .
C19_1 C 0.7055(2) 0.26451(14) 0.76490(15) 0.0387(9) Uani 1 1 d . . . . .
C20_1 C 0.6114(2) 0.22118(15) 0.70881(17) 0.0449(10) Uani 1 1 d . . . . .
H20A_1 H 0.569006 0.237239 0.692289 0.067 Uiso 1 1 calc R U . . .
H20B_1 H 0.604302 0.210765 0.741299 0.067 Uiso 1 1 calc R U . . .
H20C_1 H 0.615749 0.200100 0.685534 0.067 Uiso 1 1 calc R U . . .
O1_2 O 0.75984(16) 0.46399(9) 0.82062(13) 0.0431(7) Uani 1 1 d . . . . .
O2_2 O 0.63318(14) 0.41778(9) 0.66364(12) 0.0401(6) Uani 1 1 d . . . . .
N1_2 N 0.67912(18) 0.44375(10) 0.74496(15) 0.0394(8) Uani 1 1 d . . . . .
C1_2 C 1.0156(2) 0.40351(11) 0.85847(15) 0.0334(8) Uani 1 1 d . . . . .
H1_2 H 1.063574 0.402062 0.881425 0.040 Uiso 1 1 calc R U . . .
C2_2 C 0.9559(2) 0.40601(11) 0.87822(16) 0.0357(8) Uani 1 1 d . . . . .
H2_2 H 0.962343 0.404883 0.914678 0.043 Uiso 1 1 calc R U . . .
C3_2 C 0.8843(2) 0.41025(11) 0.84545(16) 0.0339(8) Uani 1 1 d . . . . .
H3_2 H 0.843200 0.412863 0.860017 0.041 Uiso 1 1 calc R U . . .
C4_2 C 0.87344(19) 0.41064(10) 0.79254(15) 0.0306(7) Uani 1 1 d . . . . .
C5_2 C 0.79867(19) 0.41928(11) 0.76104(15) 0.0320(7) Uani 1 1 d . . . . .
C6_2 C 0.76206(19) 0.40731(11) 0.71312(16) 0.0327(8) Uani 1 1 d . . . . .
C7_2 C 0.78972(19) 0.38420(11) 0.67714(14) 0.0310(7) Uani 1 1 d . . . . .
C8_2 C 0.86271(19) 0.38271(11) 0.67972(14) 0.0301(7) Uani 1 1 d . . . . .
H8_2 H 0.874113 0.367897 0.652921 0.036 Uiso 1 1 calc R U . . .
C9_2 C 0.92761(19) 0.39938(10) 0.71554(14) 0.0296(7) Uani 1 1 d . . . . .
C10_2 C 0.93456(19) 0.40479(10) 0.76931(14) 0.0285(7) Uani 1 1 d . . . . .
C11_2 C 1.00793(19) 0.40300(10) 0.80368(15) 0.0298(7) Uani 1 1 d . . . . .
C12_2 C 0.73770(19) 0.36123(11) 0.63627(15) 0.0326(7) Uani 1 1 d . . . . .
C13_2 C 0.6832(2) 0.33877(12) 0.64878(16) 0.0351(8) Uani 1 1 d . . . . .
H13_2 H 0.676332 0.339845 0.682821 0.042 Uiso 1 1 calc R U . . .
C14_2 C 0.6388(2) 0.31488(12) 0.61230(18) 0.0413(9) Uani 1 1 d . . . . .
H14_2 H 0.602430 0.299398 0.621565 0.050 Uiso 1 1 calc R U . . .
C15_2 C 0.6476(2) 0.31360(13) 0.56240(18) 0.0459(10) Uani 1 1 d . . . . .
H15_2 H 0.616994 0.297265 0.537422 0.055 Uiso 1 1 calc R U . . .
C16_2 C 0.7006(2) 0.33597(13) 0.54865(17) 0.0439(9) Uani 1 1 d . . . . .
H16_2 H 0.706164 0.335282 0.514267 0.053 Uiso 1 1 calc R U . . .
C17_2 C 0.7460(2) 0.35970(12) 0.58603(16) 0.0362(8) Uani 1 1 d . . . . .
H17_2 H 0.782798 0.374893 0.576847 0.043 Uiso 1 1 calc R U . . .
C18_2 C 0.7466(2) 0.44500(11) 0.78154(17) 0.0365(8) Uani 1 1 d . . . . .
C19_2 C 0.6839(2) 0.42254(11) 0.70207(17) 0.0368(8) Uani 1 1 d . . . . .
C20_2 C 0.6131(2) 0.46473(14) 0.7485(2) 0.0483(11) Uani 1 1 d . . . . .
H20A_2 H 0.610058 0.488779 0.729134 0.072 Uiso 1 1 calc R U . . .
H20B_2 H 0.615777 0.470304 0.784901 0.072 Uiso 1 1 calc R U . . .
H20C_2 H 0.569120 0.449206 0.733732 0.072 Uiso 1 1 calc R U . . .
O1_3 O 0.81569(16) 0.44754(9) 0.56316(11) 0.0388(6) Uani 1 1 d . . . . .
O2_3 O 0.63885(16) 0.49861(9) 0.63194(13) 0.0438(7) Uani 1 1 d . . . . .
N1_3 N 0.71368(19) 0.46935(10) 0.58709(13) 0.0376(7) Uani 1 1 d . . . . .
C1_3 C 1.0595(2) 0.50743(11) 0.66241(15) 0.0341(8) Uani 1 1 d . . . . .
H1_3 H 1.111588 0.508766 0.667223 0.041 Uiso 1 1 calc R U . . .
C2_3 C 1.0152(2) 0.50375(12) 0.61381(15) 0.0358(8) Uani 1 1 d . . . . .
H2_3 H 1.036265 0.503910 0.584980 0.043 Uiso 1 1 calc R U . . .
C3_3 C 0.9385(2) 0.49972(11) 0.60562(15) 0.0336(8) Uani 1 1 d . . . . .
H3_3 H 0.908552 0.496027 0.571409 0.040 Uiso 1 1 calc R U . . .
C4_3 C 0.9056(2) 0.50103(10) 0.64669(14) 0.0303(7) Uani 1 1 d . . . . .
C5_3 C 0.8264(2) 0.49314(11) 0.63523(14) 0.0308(7) Uani 1 1 d . . . . .
C6_3 C 0.7739(2) 0.50637(11) 0.65745(14) 0.0315(7) Uani 1 1 d . . . . .
C7_3 C 0.7837(2) 0.52969(11) 0.70351(15) 0.0324(7) Uani 1 1 d . . . . .
C8_3 C 0.8498(2) 0.53059(11) 0.74035(14) 0.0316(7) Uani 1 1 d . . . . .
H8_3 H 0.848423 0.545144 0.770176 0.038 Uiso 1 1 calc R U . . .
C9_3 C 0.9218(2) 0.51356(10) 0.74277(14) 0.0289(7) Uani 1 1 d . . . . .
C10_3 C 0.9504(2) 0.50751(10) 0.69874(14) 0.0287(7) Uani 1 1 d . . . . .
C11_3 C 1.0293(2) 0.50934(10) 0.70688(14) 0.0297(7) Uani 1 1 d . . . . .
C12_3 C 0.7207(2) 0.55282(12) 0.71156(17) 0.0367(8) Uani 1 1 d . . . . .
C13_3 C 0.6783(2) 0.57534(12) 0.67116(17) 0.0373(8) Uani 1 1 d . . . . .
H13_3 H 0.688967 0.575055 0.638218 0.045 Uiso 1 1 calc R U . . .
C14_3 C 0.6213(2) 0.59784(13) 0.6787(2) 0.0460(10) Uani 1 1 d . . . . .
H14_3 H 0.593023 0.612752 0.650842 0.055 Uiso 1 1 calc R U . . .
C15_3 C 0.6051(3) 0.59886(15) 0.7265(2) 0.0544(12) Uani 1 1 d . . . . .
H15_3 H 0.566162 0.614550 0.731834 0.065 Uiso 1 1 calc R U . . .
C16_3 C 0.6466(3) 0.57656(15) 0.7667(2) 0.0526(11) Uani 1 1 d . . . . .
H16_3 H 0.635373 0.576795 0.799453 0.063 Uiso 1 1 calc R U . . .
C17_3 C 0.7045(2) 0.55383(13) 0.75943(18) 0.0425(9) Uani 1 1 d . . . . .
H17_3 H 0.732923 0.539039 0.787362 0.051 Uiso 1 1 calc R U . . .
C18_3 C 0.7881(2) 0.46749(11) 0.59075(14) 0.0344(8) Uani 1 1 d . . . . .
C19_3 C 0.6996(2) 0.49225(12) 0.62590(15) 0.0352(8) Uani 1 1 d . . . . .
C20_3 C 0.6558(2) 0.44876(14) 0.54932(17) 0.0442(10) Uani 1 1 d . . . . .
H20A_3 H 0.612497 0.465347 0.537674 0.066 Uiso 1 1 calc R U . . .
H20B_3 H 0.641828 0.425726 0.565504 0.066 Uiso 1 1 calc R U . . .
H20C_3 H 0.674435 0.441437 0.519511 0.066 Uiso 1 1 calc R U . . .
O1_4 O 0.72241(18) 0.69136(10) 0.69753(12) 0.0492(8) Uani 1 1 d . . . . .
O2_4 O 0.73896(18) 0.65400(10) 0.53740(11) 0.0484(8) Uani 1 1 d . . . . .
N1_4 N 0.71678(19) 0.67928(11) 0.61188(13) 0.0387(7) Uani 1 1 d . . . . .
C1_4 C 0.9202(2) 0.61908(12) 0.82715(14) 0.0332(8) Uani 1 1 d . . . . .
H1_4 H 0.945850 0.615759 0.862499 0.040 Uiso 1 1 calc R U . . .
C2_4 C 0.8454(2) 0.62381(13) 0.81446(15) 0.0379(8) Uani 1 1 d . . . . .
H2_4 H 0.819268 0.622508 0.840606 0.045 Uiso 1 1 calc R U . . .
C3_4 C 0.8069(2) 0.63064(12) 0.76253(15) 0.0365(8) Uani 1 1 d . . . . .
H3_4 H 0.755262 0.635621 0.754329 0.044 Uiso 1 1 calc R U . . .
C4_4 C 0.8429(2) 0.63021(11) 0.72353(14) 0.0306(7) Uani 1 1 d . . . . .
C5_4 C 0.80177(19) 0.64303(11) 0.67164(14) 0.0303(7) Uani 1 1 d . . . . .
C6_4 C 0.80756(19) 0.63278(10) 0.62428(14) 0.0295(7) Uani 1 1 d . . . . .
C7_4 C 0.8599(2) 0.60604(11) 0.61153(13) 0.0292(7) Uani 1 1 d . . . . .
C8_4 C 0.92718(19) 0.60045(10) 0.64524(13) 0.0275(7) Uani 1 1 d . . . . .
H8_4 H 0.958283 0.583210 0.633095 0.033 Uiso 1 1 calc R U . . .
C9_4 C 0.96034(19) 0.61613(10) 0.69676(13) 0.0261(6) Uani 1 1 d . . . . .
C10_4 C 0.9209(2) 0.62210(10) 0.73493(13) 0.0275(7) Uani 1 1 d . . . . .
C11_4 C 0.9610(2) 0.61901(10) 0.78836(13) 0.0282(7) Uani 1 1 d . . . . .
C12_4 C 0.8410(2) 0.58469(10) 0.56170(13) 0.0310(7) Uani 1 1 d . . . . .
C13_4 C 0.7718(2) 0.56746(13) 0.54327(15) 0.0408(9) Uani 1 1 d . . . . .
H13_4 H 0.735068 0.570750 0.561754 0.049 Uiso 1 1 calc R U . . .
C14_4 C 0.7561(3) 0.54555(15) 0.49819(17) 0.0533(12) Uani 1 1 d . . . . .
H14_4 H 0.709267 0.533428 0.486813 0.064 Uiso 1 1 calc R U . . .
C15_4 C 0.8079(3) 0.54130(14) 0.46992(16) 0.0543(13) Uani 1 1 d . . . . .
H15_4 H 0.796475 0.526979 0.438617 0.065 Uiso 1 1 calc R U . . .
C16_4 C 0.8763(3) 0.55806(13) 0.48758(16) 0.0462(10) Uani 1 1 d . . . . .
H16_4 H 0.912593 0.554737 0.468727 0.055 Uiso 1 1 calc R U . . .
C17_4 C 0.8929(2) 0.57993(11) 0.53300(15) 0.0371(8) Uani 1 1 d . . . . .
H17_4 H 0.940118 0.591648 0.544356 0.045 Uiso 1 1 calc R U . . .
C18_4 C 0.7430(2) 0.67381(12) 0.66500(16) 0.0364(8) Uani 1 1 d . . . . .
C19_4 C 0.7519(2) 0.65554(12) 0.58431(15) 0.0352(8) Uani 1 1 d . . . . .
C20_4 C 0.6647(2) 0.70958(14) 0.58958(19) 0.0475(10) Uani 1 1 d . . . . .
H20A_4 H 0.656003 0.709370 0.551768 0.071 Uiso 1 1 calc R U . . .
H20B_4 H 0.685330 0.734400 0.603142 0.071 Uiso 1 1 calc R U . . .
H20C_4 H 0.617913 0.705326 0.598836 0.071 Uiso 1 1 calc R U . . .
Cl1_101 Cl 0.9023(2) 0.18756(9) 0.58335(9) 0.0888(10) Uani 0.649(4) 1 d D U P A
-1
Cl2_101 Cl 1.0286(2) 0.19510(18) 0.6735(2) 0.0716(10) Uani 0.649(4) 1 d D U P A
-1
Cl3_101 Cl 0.89047(17) 0.16263(10) 0.68349(11) 0.0893(10) Uani 0.649(4) 1 d D U
P A -1
C1_101 C 0.9309(5) 0.1960(3) 0.6503(3) 0.060(2) Uani 0.649(4) 1 d D U P A -1
H1_101 H 0.913309 0.222092 0.657114 0.072 Uiso 0.649(4) 1 calc R U P A -1
Cl1_102 Cl 1.02039(15) 0.14533(8) 0.52672(12) 0.0889(9) Uani 0.700(4) 1 d D U P
B 1
Cl2_102 Cl 1.01616(18) 0.10842(11) 0.42985(10) 0.0803(10) Uani 0.700(4) 1 d D U
P B 1
Cl3_102 Cl 1.07454(11) 0.06872(7) 0.52642(8) 0.0701(7) Uani 0.700(4) 1 d D U P
B 1
C1_102 C 1.0637(4) 0.1135(2) 0.4945(3) 0.0642(19) Uani 0.700(4) 1 d D U P B 1
H1_102 H 1.114103 0.123758 0.495777 0.077 Uiso 0.700(4) 1 calc R U P B 1
Cl1_103 Cl 0.8760(4) 0.43661(18) 0.4359(3) 0.110(3) Uani 0.432(6) 1 d D U P C 1
Cl2_103 Cl 0.7185(3) 0.44587(14) 0.41296(15) 0.0931(19) Uani 0.432(6) 1 d D U P
C 1
Cl3_103 Cl 0.7868(4) 0.3714(3) 0.4437(3) 0.0751(15) Uani 0.432(6) 1 d D U P C 1
C1_103 C 0.7951(6) 0.4213(4) 0.4501(8) 0.056(4) Uani 0.432(6) 1 d D U P C 1
H1_103 H 0.799192 0.427648 0.487254 0.067 Uiso 0.432(6) 1 calc R U P C 1
Cl1_104 Cl 0.7824(7) 0.3792(3) 0.4428(5) 0.151(4) Uani 0.568(6) 1 d D U P C 2
Cl2_104 Cl 0.9089(3) 0.43086(16) 0.4694(2) 0.1179(19) Uani 0.568(6) 1 d D U P C
2
Cl3_104 Cl 0.7773(2) 0.45266(9) 0.39543(10) 0.0844(13) Uani 0.568(6) 1 d D U P
C 2
C1_104 C 0.8123(7) 0.4265(4) 0.4521(6) 0.071(3) Uani 0.568(6) 1 d D U P C 2
H1_104 H 0.792726 0.437851 0.480396 0.085 Uiso 0.568(6) 1 calc R U P C 2
Cl1_105 Cl 1.00620(18) 0.25732(8) 0.52269(7) 0.0451(9) Uani 0.859(9) 1 d D U P
D 1
Cl2_105 Cl 0.99585(12) 0.33930(4) 0.51503(8) 0.0573(7) Uani 0.859(9) 1 d D U P
D 1
Cl3_105 Cl 0.90941(13) 0.29177(5) 0.43229(9) 0.0463(7) Uani 0.859(9) 1 d D U P
D 1
C1_105 C 0.9940(2) 0.29597(15) 0.47904(18) 0.0366(11) Uani 0.859(9) 1 d D U P D
1
H1_105 H 1.035313 0.296233 0.461493 0.044 Uiso 0.859(9) 1 calc R U P D 1
Cl1_106 Cl 0.44583(7) 0.29031(4) 0.60138(6) 0.0640(3) Uani 1 1 d D U . . .
Cl2_106 Cl 0.32478(6) 0.24394(5) 0.54370(5) 0.0681(4) Uani 1 1 d D U . . .
Cl3_106 Cl 0.42245(6) 0.21372(4) 0.63587(5) 0.0507(3) Uani 1 1 d D U . . .
C1_106 C 0.3798(2) 0.25577(14) 0.60590(16) 0.0450(10) Uani 1 1 d D U . . .
H1_106 H 0.347215 0.266395 0.626993 0.054 Uiso 1 1 calc R U . . .
Cl1_107 Cl 0.46421(11) 0.29669(6) 0.74398(9) 0.0420(4) Uani 0.5 1 d D U P E -1
Cl2_107 Cl 0.47963(16) 0.36819(8) 0.79903(12) 0.0437(6) Uani 0.5 1 d D U P E -1
Cl3_107 Cl 0.54775(14) 0.35844(9) 0.71442(11) 0.0434(6) Uani 0.5 1 d D U P E -1
C1_107 C 0.5239(4) 0.3353(2) 0.7667(3) 0.0362(15) Uani 0.5 1 d D U P E -1
H1_107 H 0.569784 0.325560 0.791420 0.043 Uiso 0.5 1 calc R U P E -1
Cl1_108 Cl 0.9682(2) 0.0006(2) 0.55530(19) 0.168(4) Uani 0.569(4) 1 d D U P F 1
Cl2_108 Cl 0.9024(2) -0.04468(16) 0.62056(12) 0.124(2) Uani 0.569(4) 1 d D U P
F 1
Cl3_108 Cl 0.9763(2) 0.02426(12) 0.6633(3) 0.110(2) Uani 0.569(4) 1 d D U P F 1
C1_108 C 0.9750(6) -0.0142(3) 0.6191(3) 0.084(3) Uani 0.569(4) 1 d D U P F 1
H1_108 H 1.022103 -0.028887 0.631371 0.101 Uiso 0.569(4) 1 calc R U P F 1
Cl1_109 Cl 0.92676(19) 0.07743(10) 0.59662(13) 0.0647(9) Uani 0.431(4) 1 d D U
P F 2
Cl2_109 Cl 0.9651(5) 0.0234(3) 0.6778(3) 0.130(4) Uani 0.431(4) 1 d D U P F 2
Cl3_109 Cl 0.9486(3) -0.00161(13) 0.5737(3) 0.0921(17) Uani 0.431(4) 1 d D U P
F 2
C1_109 C 0.9758(7) 0.0357(3) 0.6179(4) 0.057(3) Uani 0.431(4) 1 d D U P F 2
H1_109 H 1.029432 0.040927 0.621361 0.068 Uiso 0.431(4) 1 calc R U P F 2
Cl1_110 Cl 0.9040(9) 0.1900(3) 0.7278(6) 0.129(5) Uani 0.204(5) 1 d D U P G -2
Cl2_110 Cl 0.9010(10) 0.1525(5) 0.6320(6) 0.148(6) Uani 0.204(5) 1 d D U P G -2
Cl3_110 Cl 1.0281(12) 0.1971(9) 0.6838(11) 0.117(7) Uani 0.204(5) 1 d D U P G
-2
C1_110 C 0.9325(14) 0.1913(7) 0.6715(9) 0.104(8) Uani 0.204(5) 1 d D U P G -2
H1_110 H 0.909571 0.214577 0.652142 0.125 Uiso 0.204(5) 1 calc R U P G -2
Cl1_111 Cl 1.0302(13) 0.3359(4) 0.4916(9) 0.097(9) Uani 0.141(9) 1 d D U P D 2
Cl2_111 Cl 0.9099(8) 0.2922(7) 0.4302(6) 0.091(8) Uani 0.141(9) 1 d D U P D 2
Cl3_111 Cl 1.0095(11) 0.2573(4) 0.5213(8) 0.061(7) Uani 0.141(9) 1 d D U P D 2
C1_111 C 0.9688(15) 0.2991(6) 0.4912(11) 0.099(16) Uani 0.141(9) 1 d D U P D 2
H1_111 H 0.936287 0.308335 0.513215 0.118 Uiso 0.141(9) 1 calc R U P D 2
Cl1_112 Cl 0.9824(13) 0.1077(16) 0.5453(8) 0.22(3) Uani 0.100(5) 1 d D U P H 3
Cl2_112 Cl 1.1022(16) 0.1403(12) 0.5133(12) 0.158(15) Uani 0.100(5) 1 d D U P H
3
Cl3_112 Cl 0.9796(16) 0.1118(9) 0.4356(8) 0.096(8) Uani 0.100(5) 1 d D U P H 3
C1_112 C 1.0331(16) 0.1059(12) 0.4991(10) 0.085(6) Uani 0.100(5) 1 d D U P H 3
H1_112 H 1.057361 0.080247 0.501542 0.102 Uiso 0.100(5) 1 calc R U P H 3


_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
O1_1 C18_1 1.205(5) . ?
O2_1 C19_1 1.209(5) . ?
N1_1 C19_1 1.378(5) . ?
N1_1 C18_1 1.382(5) . ?
N1_1 C20_1 1.461(5) . ?
C1_1 C2_1 1.365(5) . ?
C1_1 C11_1 1.419(5) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.409(5) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.378(5) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C10_1 1.457(4) . ?
C4_1 C5_1 1.460(5) . ?
C5_1 C6_1 1.351(5) . ?
C5_1 C18_1 1.515(4) . ?
C6_1 C7_1 1.452(5) . ?
C6_1 C19_1 1.500(5) . ?
C7_1 C8_1 1.345(5) . ?
C7_1 C12_1 1.494(5) . ?
C8_1 C9_1 1.460(5) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.415(5) . ?
C9_1 C11_1 1.429(4) 2_756 ?
C10_1 C11_1 1.444(4) . ?
C12_1 C17_1 1.386(5) . ?
C12_1 C13_1 1.391(6) . ?
C13_1 C14_1 1.398(6) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.382(7) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.378(7) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.396(5) . ?
C16_1 H16_1 0.9500 . ?
C17_1 H17_1 0.9500 . ?
C20_1 H20A_1 0.9800 . ?
C20_1 H20B_1 0.9800 . ?
C20_1 H20C_1 0.9800 . ?
O1_2 C18_2 1.207(5) . ?
O2_2 C19_2 1.218(5) . ?
N1_2 C19_2 1.385(6) . ?
N1_2 C18_2 1.386(5) . ?
N1_2 C20_2 1.459(5) . ?
C1_2 C2_2 1.354(6) . ?
C1_2 C11_2 1.432(5) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.407(5) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.374(6) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C10_2 1.447(5) . ?
C4_2 C5_2 1.467(5) . ?
C5_2 C6_2 1.354(6) . ?
C5_2 C18_2 1.525(5) . ?
C6_2 C7_2 1.447(6) . ?
C6_2 C19_2 1.512(5) . ?
C7_2 C8_2 1.350(5) . ?
C7_2 C12_2 1.496(5) . ?
C8_2 C9_2 1.461(5) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.420(5) . ?
C9_2 C11_2 1.431(5) 2_756 ?
C10_2 C11_2 1.444(5) . ?
C12_2 C17_2 1.389(6) . ?
C12_2 C13_2 1.393(6) . ?
C13_2 C14_2 1.386(6) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.383(7) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.383(7) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.404(6) . ?
C16_2 H16_2 0.9500 . ?
C17_2 H17_2 0.9500 . ?
C20_2 H20A_2 0.9800 . ?
C20_2 H20B_2 0.9800 . ?
C20_2 H20C_2 0.9800 . ?
O1_3 C18_3 1.220(5) . ?
O2_3 C19_3 1.209(5) . ?
N1_3 C18_3 1.372(5) . ?
N1_3 C19_3 1.386(5) . ?
N1_3 C20_3 1.466(5) . ?
C1_3 C2_3 1.356(6) . ?
C1_3 C11_3 1.440(5) . ?
C1_3 H1_3 0.9500 . ?
C2_3 C3_3 1.401(6) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.388(5) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C10_3 1.446(5) . ?
C4_3 C5_3 1.460(5) . ?
C5_3 C6_3 1.351(5) . ?
C5_3 C18_3 1.513(5) . ?
C6_3 C7_3 1.447(5) . ?
C6_3 C19_3 1.512(5) . ?
C7_3 C8_3 1.368(5) . ?
C7_3 C12_3 1.489(5) . ?
C8_3 C9_3 1.460(5) . ?
C8_3 H8_3 0.9500 . ?
C9_3 C10_3 1.426(5) . ?
C9_3 C11_3 1.427(5) 2_756 ?
C10_3 C11_3 1.437(5) . ?
C12_3 C17_3 1.386(6) . ?
C12_3 C13_3 1.405(6) . ?
C13_3 C14_3 1.379(6) . ?
C13_3 H13_3 0.9500 . ?
C14_3 C15_3 1.387(7) . ?
C14_3 H14_3 0.9500 . ?
C15_3 C16_3 1.390(8) . ?
C15_3 H15_3 0.9500 . ?
C16_3 C17_3 1.396(6) . ?
C16_3 H16_3 0.9500 . ?
C17_3 H17_3 0.9500 . ?
C20_3 H20A_3 0.9800 . ?
C20_3 H20B_3 0.9800 . ?
C20_3 H20C_3 0.9800 . ?
O1_4 C18_4 1.204(5) . ?
O2_4 C19_4 1.214(5) . ?
N1_4 C19_4 1.381(5) . ?
N1_4 C18_4 1.390(5) . ?
N1_4 C20_4 1.458(5) . ?
C1_4 C2_4 1.362(5) . ?
C1_4 C11_4 1.434(5) . ?
C1_4 H1_4 0.9500 . ?
C2_4 C3_4 1.410(5) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.376(5) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C10_4 1.440(5) . ?
C4_4 C5_4 1.472(5) . ?
C5_4 C6_4 1.344(5) . ?
C5_4 C18_4 1.515(5) . ?
C6_4 C7_4 1.456(5) . ?
C6_4 C19_4 1.512(5) . ?
C7_4 C8_4 1.361(5) . ?
C7_4 C12_4 1.486(5) . ?
C8_4 C9_4 1.463(5) . ?
C8_4 H8_4 0.9500 . ?
C9_4 C10_4 1.417(5) . ?
C9_4 C11_4 1.427(5) 2_756 ?
C10_4 C11_4 1.436(5) . ?
C12_4 C17_4 1.391(6) . ?
C12_4 C13_4 1.398(6) . ?
C13_4 C14_4 1.392(6) . ?
C13_4 H13_4 0.9500 . ?
C14_4 C15_4 1.379(8) . ?
C14_4 H14_4 0.9500 . ?
C15_4 C16_4 1.376(8) . ?
C15_4 H15_4 0.9500 . ?
C16_4 C17_4 1.399(6) . ?
C16_4 H16_4 0.9500 . ?
C17_4 H17_4 0.9500 . ?
C20_4 H20A_4 0.9800 . ?
C20_4 H20B_4 0.9800 . ?
C20_4 H20C_4 0.9800 . ?
Cl1_101 C1_101 1.754(8) . ?
Cl2_101 C1_101 1.774(9) . ?
Cl3_101 C1_101 1.750(9) . ?
C1_101 H1_101 1.0000 . ?
Cl1_102 C1_102 1.729(8) . ?
Cl2_102 C1_102 1.737(7) . ?
Cl3_102 C1_102 1.768(8) . ?
C1_102 H1_102 1.0000 . ?
Cl1_103 C1_103 1.734(13) . ?
Cl2_103 C1_103 1.745(12) . ?
Cl3_103 C1_103 1.755(13) . ?
C1_103 H1_103 1.0000 . ?
Cl1_104 C1_104 1.742(11) . ?
Cl2_104 C1_104 1.754(12) . ?
Cl3_104 C1_104 1.745(12) . ?
C1_104 H1_104 1.0000 . ?
Cl1_105 C1_105 1.760(5) . ?
Cl2_105 C1_105 1.789(5) . ?
Cl3_105 C1_105 1.753(5) . ?
C1_105 H1_105 1.0000 . ?
Cl1_106 C1_106 1.753(4) . ?
Cl2_106 C1_106 1.764(4) . ?
Cl3_106 C1_106 1.763(5) . ?
C1_106 H1_106 1.0000 . ?
Cl1_107 C1_107 1.757(7) . ?
Cl2_107 C1_107 1.765(7) . ?
Cl3_107 C1_107 1.765(8) . ?
C1_107 H1_107 1.0000 . ?
Cl1_108 C1_108 1.752(9) . ?
Cl2_108 C1_108 1.734(9) . ?
Cl3_108 C1_108 1.785(12) . ?
C1_108 H1_108 1.0000 . ?
Cl1_109 C1_109 1.738(9) . ?
Cl2_109 C1_109 1.716(10) . ?
Cl3_109 C1_109 1.744(10) . ?
C1_109 H1_109 1.0000 . ?
Cl1_110 C1_110 1.717(15) . ?
Cl2_110 C1_110 1.726(15) . ?
Cl3_110 C1_110 1.744(15) . ?
C1_110 H1_110 1.0000 . ?
Cl1_111 C1_111 1.722(16) . ?
Cl2_111 C1_111 1.734(16) . ?
Cl3_111 C1_111 1.744(15) . ?
C1_111 H1_111 1.0000 . ?
Cl1_112 C1_112 1.736(16) . ?
Cl2_112 C1_112 1.734(16) . ?
Cl3_112 C1_112 1.746(16) . ?
C1_112 H1_112 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19_1 N1_1 C18_1 110.8(3) . . ?
C19_1 N1_1 C20_1 124.0(3) . . ?
C18_1 N1_1 C20_1 124.7(3) . . ?
C2_1 C1_1 C11_1 121.8(3) . . ?
C2_1 C1_1 H1_1 119.1 . . ?
C11_1 C1_1 H1_1 119.1 . . ?
C1_1 C2_1 C3_1 120.0(3) . . ?
C1_1 C2_1 H2_1 120.0 . . ?
C3_1 C2_1 H2_1 120.0 . . ?
C4_1 C3_1 C2_1 121.0(3) . . ?
C4_1 C3_1 H3_1 119.5 . . ?
C2_1 C3_1 H3_1 119.5 . . ?
C3_1 C4_1 C10_1 120.6(3) . . ?
C3_1 C4_1 C5_1 117.7(3) . . ?
C10_1 C4_1 C5_1 121.5(3) . . ?
C6_1 C5_1 C4_1 130.7(3) . . ?
C6_1 C5_1 C18_1 107.7(3) . . ?
C4_1 C5_1 C18_1 121.6(3) . . ?
C5_1 C6_1 C7_1 128.6(3) . . ?
C5_1 C6_1 C19_1 107.8(3) . . ?
C7_1 C6_1 C19_1 123.6(3) . . ?
C8_1 C7_1 C6_1 121.5(3) . . ?
C8_1 C7_1 C12_1 119.1(3) . . ?
C6_1 C7_1 C12_1 119.4(3) . . ?
C7_1 C8_1 C9_1 131.6(3) . . ?
C7_1 C8_1 H8_1 114.2 . . ?
C9_1 C8_1 H8_1 114.2 . . ?
C10_1 C9_1 C11_1 118.6(3) . 2_756 ?
C10_1 C9_1 C8_1 124.7(3) . . ?
C11_1 C9_1 C8_1 116.0(3) 2_756 . ?
C9_1 C10_1 C11_1 118.3(3) . . ?
C9_1 C10_1 C4_1 124.8(3) . . ?
C11_1 C10_1 C4_1 116.9(3) . . ?
C1_1 C11_1 C9_1 120.0(3) . 2_756 ?
C1_1 C11_1 C10_1 119.2(3) . . ?
C9_1 C11_1 C10_1 120.9(3) 2_756 . ?
C17_1 C12_1 C13_1 118.4(3) . . ?
C17_1 C12_1 C7_1 120.5(3) . . ?
C13_1 C12_1 C7_1 121.1(3) . . ?
C12_1 C13_1 C14_1 120.4(4) . . ?
C12_1 C13_1 H13_1 119.8 . . ?
C14_1 C13_1 H13_1 119.8 . . ?
C15_1 C14_1 C13_1 120.1(4) . . ?
C15_1 C14_1 H14_1 120.0 . . ?
C13_1 C14_1 H14_1 120.0 . . ?
C16_1 C15_1 C14_1 120.3(4) . . ?
C16_1 C15_1 H15_1 119.9 . . ?
C14_1 C15_1 H15_1 119.9 . . ?
C15_1 C16_1 C17_1 119.3(4) . . ?
C15_1 C16_1 H16_1 120.3 . . ?
C17_1 C16_1 H16_1 120.3 . . ?
C12_1 C17_1 C16_1 121.5(4) . . ?
C12_1 C17_1 H17_1 119.3 . . ?
C16_1 C17_1 H17_1 119.3 . . ?
O1_1 C18_1 N1_1 124.8(3) . . ?
O1_1 C18_1 C5_1 128.9(3) . . ?
N1_1 C18_1 C5_1 106.2(3) . . ?
O2_1 C19_1 N1_1 124.1(4) . . ?
O2_1 C19_1 C6_1 128.8(4) . . ?
N1_1 C19_1 C6_1 107.1(3) . . ?
N1_1 C20_1 H20A_1 109.5 . . ?
N1_1 C20_1 H20B_1 109.5 . . ?
H20A_1 C20_1 H20B_1 109.5 . . ?
N1_1 C20_1 H20C_1 109.5 . . ?
H20A_1 C20_1 H20C_1 109.5 . . ?
H20B_1 C20_1 H20C_1 109.5 . . ?
C19_2 N1_2 C18_2 111.0(3) . . ?
C19_2 N1_2 C20_2 123.8(4) . . ?
C18_2 N1_2 C20_2 125.0(4) . . ?
C2_2 C1_2 C11_2 121.4(3) . . ?
C2_2 C1_2 H1_2 119.3 . . ?
C11_2 C1_2 H1_2 119.3 . . ?
C1_2 C2_2 C3_2 120.9(4) . . ?
C1_2 C2_2 H2_2 119.6 . . ?
C3_2 C2_2 H2_2 119.6 . . ?
C4_2 C3_2 C2_2 120.5(4) . . ?
C4_2 C3_2 H3_2 119.8 . . ?
C2_2 C3_2 H3_2 119.8 . . ?
C3_2 C4_2 C10_2 120.8(3) . . ?
C3_2 C4_2 C5_2 117.4(3) . . ?
C10_2 C4_2 C5_2 121.7(3) . . ?
C6_2 C5_2 C4_2 131.0(3) . . ?
C6_2 C5_2 C18_2 107.8(3) . . ?
C4_2 C5_2 C18_2 121.2(3) . . ?
C5_2 C6_2 C7_2 128.2(3) . . ?
C5_2 C6_2 C19_2 107.8(3) . . ?
C7_2 C6_2 C19_2 123.9(3) . . ?
C8_2 C7_2 C6_2 121.0(3) . . ?
C8_2 C7_2 C12_2 118.5(4) . . ?
C6_2 C7_2 C12_2 120.4(3) . . ?
C7_2 C8_2 C9_2 132.7(4) . . ?
C7_2 C8_2 H8_2 113.6 . . ?
C9_2 C8_2 H8_2 113.6 . . ?
C10_2 C9_2 C11_2 118.8(3) . 2_756 ?
C10_2 C9_2 C8_2 124.1(3) . . ?
C11_2 C9_2 C8_2 115.9(3) 2_756 . ?
C9_2 C10_2 C11_2 117.6(3) . . ?
C9_2 C10_2 C4_2 124.9(3) . . ?
C11_2 C10_2 C4_2 117.4(3) . . ?
C9_2 C11_2 C1_2 119.5(3) 2_756 . ?
C9_2 C11_2 C10_2 121.8(3) 2_756 . ?
C1_2 C11_2 C10_2 118.6(3) . . ?
C17_2 C12_2 C13_2 118.6(4) . . ?
C17_2 C12_2 C7_2 120.8(3) . . ?
C13_2 C12_2 C7_2 120.5(4) . . ?
C14_2 C13_2 C12_2 121.0(4) . . ?
C14_2 C13_2 H13_2 119.5 . . ?
C12_2 C13_2 H13_2 119.5 . . ?
C15_2 C14_2 C13_2 119.9(4) . . ?
C15_2 C14_2 H14_2 120.0 . . ?
C13_2 C14_2 H14_2 120.0 . . ?
C14_2 C15_2 C16_2 120.4(4) . . ?
C14_2 C15_2 H15_2 119.8 . . ?
C16_2 C15_2 H15_2 119.8 . . ?
C15_2 C16_2 C17_2 119.3(4) . . ?
C15_2 C16_2 H16_2 120.3 . . ?
C17_2 C16_2 H16_2 120.3 . . ?
C12_2 C17_2 C16_2 120.8(4) . . ?
C12_2 C17_2 H17_2 119.6 . . ?
C16_2 C17_2 H17_2 119.6 . . ?
O1_2 C18_2 N1_2 125.1(4) . . ?
O1_2 C18_2 C5_2 128.7(4) . . ?
N1_2 C18_2 C5_2 106.2(3) . . ?
O2_2 C19_2 N1_2 124.6(4) . . ?
O2_2 C19_2 C6_2 128.5(4) . . ?
N1_2 C19_2 C6_2 106.9(3) . . ?
N1_2 C20_2 H20A_2 109.5 . . ?
N1_2 C20_2 H20B_2 109.5 . . ?
H20A_2 C20_2 H20B_2 109.5 . . ?
N1_2 C20_2 H20C_2 109.5 . . ?
H20A_2 C20_2 H20C_2 109.5 . . ?
H20B_2 C20_2 H20C_2 109.5 . . ?
C18_3 N1_3 C19_3 110.9(3) . . ?
C18_3 N1_3 C20_3 125.7(4) . . ?
C19_3 N1_3 C20_3 123.4(4) . . ?
C2_3 C1_3 C11_3 121.3(4) . . ?
C2_3 C1_3 H1_3 119.3 . . ?
C11_3 C1_3 H1_3 119.3 . . ?
C1_3 C2_3 C3_3 120.7(4) . . ?
C1_3 C2_3 H2_3 119.6 . . ?
C3_3 C2_3 H2_3 119.6 . . ?
C4_3 C3_3 C2_3 121.0(4) . . ?
C4_3 C3_3 H3_3 119.5 . . ?
C2_3 C3_3 H3_3 119.5 . . ?
C3_3 C4_3 C10_3 119.9(3) . . ?
C3_3 C4_3 C5_3 117.3(3) . . ?
C10_3 C4_3 C5_3 122.7(3) . . ?
C6_3 C5_3 C4_3 130.9(4) . . ?
C6_3 C5_3 C18_3 107.2(3) . . ?
C4_3 C5_3 C18_3 121.8(3) . . ?
C5_3 C6_3 C7_3 128.1(4) . . ?
C5_3 C6_3 C19_3 108.1(3) . . ?
C7_3 C6_3 C19_3 123.8(3) . . ?
C8_3 C7_3 C6_3 121.3(3) . . ?
C8_3 C7_3 C12_3 119.1(4) . . ?
C6_3 C7_3 C12_3 119.6(3) . . ?
C7_3 C8_3 C9_3 132.5(4) . . ?
C7_3 C8_3 H8_3 113.7 . . ?
C9_3 C8_3 H8_3 113.7 . . ?
C10_3 C9_3 C11_3 118.4(3) . 2_756 ?
C10_3 C9_3 C8_3 124.1(3) . . ?
C11_3 C9_3 C8_3 116.5(3) 2_756 . ?
C9_3 C10_3 C11_3 117.1(3) . . ?
C9_3 C10_3 C4_3 124.5(3) . . ?
C11_3 C10_3 C4_3 118.3(3) . . ?
C9_3 C11_3 C10_3 122.2(3) 2_756 . ?
C9_3 C11_3 C1_3 119.3(3) 2_756 . ?
C10_3 C11_3 C1_3 118.5(3) . . ?
C17_3 C12_3 C13_3 118.6(4) . . ?
C17_3 C12_3 C7_3 120.9(4) . . ?
C13_3 C12_3 C7_3 120.4(4) . . ?
C14_3 C13_3 C12_3 120.9(4) . . ?
C14_3 C13_3 H13_3 119.5 . . ?
C12_3 C13_3 H13_3 119.5 . . ?
C13_3 C14_3 C15_3 120.5(4) . . ?
C13_3 C14_3 H14_3 119.8 . . ?
C15_3 C14_3 H14_3 119.8 . . ?
C14_3 C15_3 C16_3 119.0(4) . . ?
C14_3 C15_3 H15_3 120.5 . . ?
C16_3 C15_3 H15_3 120.5 . . ?
C15_3 C16_3 C17_3 120.9(5) . . ?
C15_3 C16_3 H16_3 119.6 . . ?
C17_3 C16_3 H16_3 119.6 . . ?
C12_3 C17_3 C16_3 120.1(4) . . ?
C12_3 C17_3 H17_3 120.0 . . ?
C16_3 C17_3 H17_3 120.0 . . ?
O1_3 C18_3 N1_3 124.2(4) . . ?
O1_3 C18_3 C5_3 128.6(4) . . ?
N1_3 C18_3 C5_3 107.2(3) . . ?
O2_3 C19_3 N1_3 124.7(4) . . ?
O2_3 C19_3 C6_3 128.9(4) . . ?
N1_3 C19_3 C6_3 106.4(3) . . ?
N1_3 C20_3 H20A_3 109.5 . . ?
N1_3 C20_3 H20B_3 109.5 . . ?
H20A_3 C20_3 H20B_3 109.5 . . ?
N1_3 C20_3 H20C_3 109.5 . . ?
H20A_3 C20_3 H20C_3 109.5 . . ?
H20B_3 C20_3 H20C_3 109.5 . . ?
C19_4 N1_4 C18_4 111.6(3) . . ?
C19_4 N1_4 C20_4 125.3(4) . . ?
C18_4 N1_4 C20_4 122.8(4) . . ?
C2_4 C1_4 C11_4 121.5(3) . . ?
C2_4 C1_4 H1_4 119.3 . . ?
C11_4 C1_4 H1_4 119.3 . . ?
C1_4 C2_4 C3_4 120.0(4) . . ?
C1_4 C2_4 H2_4 120.0 . . ?
C3_4 C2_4 H2_4 120.0 . . ?
C4_4 C3_4 C2_4 121.0(3) . . ?
C4_4 C3_4 H3_4 119.5 . . ?
C2_4 C3_4 H3_4 119.5 . . ?
C3_4 C4_4 C10_4 120.5(3) . . ?
C3_4 C4_4 C5_4 118.0(3) . . ?
C10_4 C4_4 C5_4 121.1(3) . . ?
C6_4 C5_4 C4_4 130.9(3) . . ?
C6_4 C5_4 C18_4 108.0(3) . . ?
C4_4 C5_4 C18_4 121.0(3) . . ?
C5_4 C6_4 C7_4 127.7(3) . . ?
C5_4 C6_4 C19_4 108.5(3) . . ?
C7_4 C6_4 C19_4 123.8(3) . . ?
C8_4 C7_4 C6_4 120.1(3) . . ?
C8_4 C7_4 C12_4 119.2(3) . . ?
C6_4 C7_4 C12_4 120.7(3) . . ?
C7_4 C8_4 C9_4 131.8(3) . . ?
C7_4 C8_4 H8_4 114.1 . . ?
C9_4 C8_4 H8_4 114.1 . . ?
C10_4 C9_4 C11_4 118.6(3) . 2_756 ?
C10_4 C9_4 C8_4 123.8(3) . . ?
C11_4 C9_4 C8_4 116.6(3) 2_756 . ?
C9_4 C10_4 C11_4 117.8(3) . . ?
C9_4 C10_4 C4_4 124.2(3) . . ?
C11_4 C10_4 C4_4 118.0(3) . . ?
C9_4 C11_4 C1_4 120.0(3) 2_756 . ?
C9_4 C11_4 C10_4 121.5(3) 2_756 . ?
C1_4 C11_4 C10_4 118.5(3) . . ?
C17_4 C12_4 C13_4 117.9(4) . . ?
C17_4 C12_4 C7_4 120.8(3) . . ?
C13_4 C12_4 C7_4 121.2(4) . . ?
C14_4 C13_4 C12_4 120.9(4) . . ?
C14_4 C13_4 H13_4 119.6 . . ?
C12_4 C13_4 H13_4 119.6 . . ?
C15_4 C14_4 C13_4 120.5(5) . . ?
C15_4 C14_4 H14_4 119.7 . . ?
C13_4 C14_4 H14_4 119.7 . . ?
C16_4 C15_4 C14_4 119.2(4) . . ?
C16_4 C15_4 H15_4 120.4 . . ?
C14_4 C15_4 H15_4 120.4 . . ?
C15_4 C16_4 C17_4 120.7(4) . . ?
C15_4 C16_4 H16_4 119.6 . . ?
C17_4 C16_4 H16_4 119.6 . . ?
C12_4 C17_4 C16_4 120.7(4) . . ?
C12_4 C17_4 H17_4 119.7 . . ?
C16_4 C17_4 H17_4 119.7 . . ?
O1_4 C18_4 N1_4 124.8(4) . . ?
O1_4 C18_4 C5_4 129.3(4) . . ?
N1_4 C18_4 C5_4 105.9(3) . . ?
O2_4 C19_4 N1_4 125.4(4) . . ?
O2_4 C19_4 C6_4 128.7(4) . . ?
N1_4 C19_4 C6_4 106.0(3) . . ?
N1_4 C20_4 H20A_4 109.5 . . ?
N1_4 C20_4 H20B_4 109.5 . . ?
H20A_4 C20_4 H20B_4 109.5 . . ?
N1_4 C20_4 H20C_4 109.5 . . ?
H20A_4 C20_4 H20C_4 109.5 . . ?
H20B_4 C20_4 H20C_4 109.5 . . ?
Cl3_101 C1_101 Cl1_101 110.1(5) . . ?
Cl3_101 C1_101 Cl2_101 110.5(5) . . ?
Cl1_101 C1_101 Cl2_101 111.8(5) . . ?
Cl3_101 C1_101 H1_101 108.1 . . ?
Cl1_101 C1_101 H1_101 108.1 . . ?
Cl2_101 C1_101 H1_101 108.1 . . ?
Cl1_102 C1_102 Cl2_102 111.9(4) . . ?
Cl1_102 C1_102 Cl3_102 109.9(4) . . ?
Cl2_102 C1_102 Cl3_102 110.8(4) . . ?
Cl1_102 C1_102 H1_102 108.1 . . ?
Cl2_102 C1_102 H1_102 108.1 . . ?
Cl3_102 C1_102 H1_102 108.1 . . ?
Cl1_103 C1_103 Cl2_103 111.2(9) . . ?
Cl1_103 C1_103 Cl3_103 110.2(9) . . ?
Cl2_103 C1_103 Cl3_103 113.1(8) . . ?
Cl1_103 C1_103 H1_103 107.3 . . ?
Cl2_103 C1_103 H1_103 107.3 . . ?
Cl3_103 C1_103 H1_103 107.3 . . ?
Cl1_104 C1_104 Cl3_104 109.7(8) . . ?
Cl1_104 C1_104 Cl2_104 113.0(8) . . ?
Cl3_104 C1_104 Cl2_104 108.4(7) . . ?
Cl1_104 C1_104 H1_104 108.5 . . ?
Cl3_104 C1_104 H1_104 108.5 . . ?
Cl2_104 C1_104 H1_104 108.5 . . ?
Cl3_105 C1_105 Cl1_105 110.3(3) . . ?
Cl3_105 C1_105 Cl2_105 110.0(3) . . ?
Cl1_105 C1_105 Cl2_105 108.2(3) . . ?
Cl3_105 C1_105 H1_105 109.4 . . ?
Cl1_105 C1_105 H1_105 109.4 . . ?
Cl2_105 C1_105 H1_105 109.4 . . ?
Cl1_106 C1_106 Cl3_106 111.1(2) . . ?
Cl1_106 C1_106 Cl2_106 110.4(2) . . ?
Cl3_106 C1_106 Cl2_106 108.6(3) . . ?
Cl1_106 C1_106 H1_106 108.9 . . ?
Cl3_106 C1_106 H1_106 108.9 . . ?
Cl2_106 C1_106 H1_106 108.9 . . ?
Cl1_107 C1_107 Cl2_107 109.5(4) . . ?
Cl1_107 C1_107 Cl3_107 110.2(4) . . ?
Cl2_107 C1_107 Cl3_107 109.4(4) . . ?
Cl1_107 C1_107 H1_107 109.2 . . ?
Cl2_107 C1_107 H1_107 109.2 . . ?
Cl3_107 C1_107 H1_107 109.2 . . ?
Cl2_108 C1_108 Cl1_108 109.9(5) . . ?
Cl2_108 C1_108 Cl3_108 109.0(6) . . ?
Cl1_108 C1_108 Cl3_108 114.0(7) . . ?
Cl2_108 C1_108 H1_108 107.9 . . ?
Cl1_108 C1_108 H1_108 107.9 . . ?
Cl3_108 C1_108 H1_108 107.9 . . ?
Cl2_109 C1_109 Cl1_109 109.8(7) . . ?
Cl2_109 C1_109 Cl3_109 110.9(7) . . ?
Cl1_109 C1_109 Cl3_109 111.6(6) . . ?
Cl2_109 C1_109 H1_109 108.1 . . ?
Cl1_109 C1_109 H1_109 108.1 . . ?
Cl3_109 C1_109 H1_109 108.1 . . ?
Cl1_110 C1_110 Cl2_110 112.3(13) . . ?
Cl1_110 C1_110 Cl3_110 111.8(16) . . ?
Cl2_110 C1_110 Cl3_110 112.2(15) . . ?
Cl1_110 C1_110 H1_110 106.7 . . ?
Cl2_110 C1_110 H1_110 106.7 . . ?
Cl3_110 C1_110 H1_110 106.7 . . ?
Cl1_111 C1_111 Cl2_111 111.8(15) . . ?
Cl1_111 C1_111 Cl3_111 114.2(15) . . ?
Cl2_111 C1_111 Cl3_111 114.5(16) . . ?
Cl1_111 C1_111 H1_111 105.1 . . ?
Cl2_111 C1_111 H1_111 105.1 . . ?
Cl3_111 C1_111 H1_111 105.1 . . ?
Cl2_112 C1_112 Cl1_112 109.4(17) . . ?
Cl2_112 C1_112 Cl3_112 109.9(17) . . ?
Cl1_112 C1_112 Cl3_112 113.8(17) . . ?
Cl2_112 C1_112 H1_112 107.9 . . ?
Cl1_112 C1_112 H1_112 107.9 . . ?
Cl3_112 C1_112 H1_112 107.9 . . ?

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
C11_1 C1_1 C2_1 C3_1 -3.4(6) . . . . ?
C1_1 C2_1 C3_1 C4_1 4.4(6) . . . . ?
C2_1 C3_1 C4_1 C10_1 1.0(6) . . . . ?
C2_1 C3_1 C4_1 C5_1 -174.0(4) . . . . ?
C3_1 C4_1 C5_1 C6_1 -150.1(4) . . . . ?
C10_1 C4_1 C5_1 C6_1 34.9(6) . . . . ?
C3_1 C4_1 C5_1 C18_1 27.1(5) . . . . ?
C10_1 C4_1 C5_1 C18_1 -147.9(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 -4.7(7) . . . . ?
C18_1 C5_1 C6_1 C7_1 177.8(4) . . . . ?
C4_1 C5_1 C6_1 C19_1 175.1(4) . . . . ?
C18_1 C5_1 C6_1 C19_1 -2.4(4) . . . . ?
C5_1 C6_1 C7_1 C8_1 -23.5(6) . . . . ?
C19_1 C6_1 C7_1 C8_1 156.8(4) . . . . ?
C5_1 C6_1 C7_1 C12_1 157.1(4) . . . . ?
C19_1 C6_1 C7_1 C12_1 -22.6(6) . . . . ?
C6_1 C7_1 C8_1 C9_1 1.8(6) . . . . ?
C12_1 C7_1 C8_1 C9_1 -178.8(4) . . . . ?
C7_1 C8_1 C9_1 C10_1 35.7(6) . . . . ?
C7_1 C8_1 C9_1 C11_1 -153.9(4) . . . 2_756 ?
C11_1 C9_1 C10_1 C11_1 -19.7(4) 2_756 . . . ?
C8_1 C9_1 C10_1 C11_1 150.4(3) . . . . ?
C11_1 C9_1 C10_1 C4_1 162.3(3) 2_756 . . . ?
C8_1 C9_1 C10_1 C4_1 -27.5(6) . . . . ?
C3_1 C4_1 C10_1 C9_1 170.9(3) . . . . ?
C5_1 C4_1 C10_1 C9_1 -14.2(5) . . . . ?
C3_1 C4_1 C10_1 C11_1 -7.0(5) . . . . ?
C5_1 C4_1 C10_1 C11_1 167.8(3) . . . . ?
C2_1 C1_1 C11_1 C9_1 176.5(4) . . . 2_756 ?
C2_1 C1_1 C11_1 C10_1 -2.9(6) . . . . ?
C9_1 C10_1 C11_1 C1_1 -170.2(3) . . . . ?
C4_1 C10_1 C11_1 C1_1 7.9(5) . . . . ?
C9_1 C10_1 C11_1 C9_1 10.4(4) . . . 2_756 ?
C4_1 C10_1 C11_1 C9_1 -171.5(3) . . . 2_756 ?
C8_1 C7_1 C12_1 C17_1 -47.8(5) . . . . ?
C6_1 C7_1 C12_1 C17_1 131.6(4) . . . . ?
C8_1 C7_1 C12_1 C13_1 129.9(4) . . . . ?
C6_1 C7_1 C12_1 C13_1 -50.6(5) . . . . ?
C17_1 C12_1 C13_1 C14_1 0.9(7) . . . . ?
C7_1 C12_1 C13_1 C14_1 -176.9(4) . . . . ?
C12_1 C13_1 C14_1 C15_1 -1.7(8) . . . . ?
C13_1 C14_1 C15_1 C16_1 1.0(8) . . . . ?
C14_1 C15_1 C16_1 C17_1 0.4(8) . . . . ?
C13_1 C12_1 C17_1 C16_1 0.5(6) . . . . ?
C7_1 C12_1 C17_1 C16_1 178.4(4) . . . . ?
C15_1 C16_1 C17_1 C12_1 -1.2(7) . . . . ?
C19_1 N1_1 C18_1 O1_1 170.6(4) . . . . ?
C20_1 N1_1 C18_1 O1_1 -1.2(6) . . . . ?
C19_1 N1_1 C18_1 C5_1 -7.0(4) . . . . ?
C20_1 N1_1 C18_1 C5_1 -178.9(4) . . . . ?
C6_1 C5_1 C18_1 O1_1 -171.8(4) . . . . ?
C4_1 C5_1 C18_1 O1_1 10.5(6) . . . . ?
C6_1 C5_1 C18_1 N1_1 5.8(4) . . . . ?
C4_1 C5_1 C18_1 N1_1 -172.0(3) . . . . ?
C18_1 N1_1 C19_1 O2_1 -172.8(5) . . . . ?
C20_1 N1_1 C19_1 O2_1 -0.8(8) . . . . ?
C18_1 N1_1 C19_1 C6_1 5.6(5) . . . . ?
C20_1 N1_1 C19_1 C6_1 177.6(4) . . . . ?
C5_1 C6_1 C19_1 O2_1 176.5(6) . . . . ?
C7_1 C6_1 C19_1 O2_1 -3.7(8) . . . . ?
C5_1 C6_1 C19_1 N1_1 -1.8(5) . . . . ?
C7_1 C6_1 C19_1 N1_1 178.0(4) . . . . ?
C11_2 C1_2 C2_2 C3_2 -3.4(6) . . . . ?
C1_2 C2_2 C3_2 C4_2 2.2(6) . . . . ?
C2_2 C3_2 C4_2 C10_2 3.1(6) . . . . ?
C2_2 C3_2 C4_2 C5_2 -173.6(4) . . . . ?
C3_2 C4_2 C5_2 C6_2 -148.7(4) . . . . ?
C10_2 C4_2 C5_2 C6_2 34.7(6) . . . . ?
C3_2 C4_2 C5_2 C18_2 29.6(5) . . . . ?
C10_2 C4_2 C5_2 C18_2 -147.1(4) . . . . ?
C4_2 C5_2 C6_2 C7_2 -5.3(7) . . . . ?
C18_2 C5_2 C6_2 C7_2 176.3(4) . . . . ?
C4_2 C5_2 C6_2 C19_2 174.9(4) . . . . ?
C18_2 C5_2 C6_2 C19_2 -3.6(4) . . . . ?
C5_2 C6_2 C7_2 C8_2 -23.7(6) . . . . ?
C19_2 C6_2 C7_2 C8_2 156.1(4) . . . . ?
C5_2 C6_2 C7_2 C12_2 156.0(4) . . . . ?
C19_2 C6_2 C7_2 C12_2 -24.1(6) . . . . ?
C6_2 C7_2 C8_2 C9_2 3.6(7) . . . . ?
C12_2 C7_2 C8_2 C9_2 -176.1(4) . . . . ?
C7_2 C8_2 C9_2 C10_2 34.1(6) . . . . ?
C7_2 C8_2 C9_2 C11_2 -158.6(4) . . . 2_756 ?
C11_2 C9_2 C10_2 C11_2 -17.0(4) 2_756 . . . ?
C8_2 C9_2 C10_2 C11_2 149.9(4) . . . . ?
C11_2 C9_2 C10_2 C4_2 165.3(3) 2_756 . . . ?
C8_2 C9_2 C10_2 C4_2 -27.8(6) . . . . ?
C3_2 C4_2 C10_2 C9_2 170.8(4) . . . . ?
C5_2 C4_2 C10_2 C9_2 -12.7(6) . . . . ?
C3_2 C4_2 C10_2 C11_2 -7.0(5) . . . . ?
C5_2 C4_2 C10_2 C11_2 169.6(3) . . . . ?
C2_2 C1_2 C11_2 C9_2 -178.5(4) . . . 2_756 ?
C2_2 C1_2 C11_2 C10_2 -0.7(6) . . . . ?
C9_2 C10_2 C11_2 C9_2 5.5(5) . . . 2_756 ?
C4_2 C10_2 C11_2 C9_2 -176.6(3) . . . 2_756 ?
C9_2 C10_2 C11_2 C1_2 -172.2(3) . . . . ?
C4_2 C10_2 C11_2 C1_2 5.7(5) . . . . ?
C8_2 C7_2 C12_2 C17_2 -42.4(5) . . . . ?
C6_2 C7_2 C12_2 C17_2 137.8(4) . . . . ?
C8_2 C7_2 C12_2 C13_2 133.0(4) . . . . ?
C6_2 C7_2 C12_2 C13_2 -46.8(5) . . . . ?
C17_2 C12_2 C13_2 C14_2 1.1(6) . . . . ?
C7_2 C12_2 C13_2 C14_2 -174.5(4) . . . . ?
C12_2 C13_2 C14_2 C15_2 -1.1(6) . . . . ?
C13_2 C14_2 C15_2 C16_2 0.2(7) . . . . ?
C14_2 C15_2 C16_2 C17_2 0.7(7) . . . . ?
C13_2 C12_2 C17_2 C16_2 -0.2(6) . . . . ?
C7_2 C12_2 C17_2 C16_2 175.3(4) . . . . ?
C15_2 C16_2 C17_2 C12_2 -0.7(7) . . . . ?
C19_2 N1_2 C18_2 O1_2 173.6(4) . . . . ?
C20_2 N1_2 C18_2 O1_2 -1.1(7) . . . . ?
C19_2 N1_2 C18_2 C5_2 -4.4(5) . . . . ?
C20_2 N1_2 C18_2 C5_2 -179.1(4) . . . . ?
C6_2 C5_2 C18_2 O1_2 -172.9(4) . . . . ?
C4_2 C5_2 C18_2 O1_2 8.4(7) . . . . ?
C6_2 C5_2 C18_2 N1_2 5.0(4) . . . . ?
C4_2 C5_2 C18_2 N1_2 -173.6(4) . . . . ?
C18_2 N1_2 C19_2 O2_2 -177.9(4) . . . . ?
C20_2 N1_2 C19_2 O2_2 -3.1(7) . . . . ?
C18_2 N1_2 C19_2 C6_2 2.3(5) . . . . ?
C20_2 N1_2 C19_2 C6_2 177.1(4) . . . . ?
C5_2 C6_2 C19_2 O2_2 -178.8(4) . . . . ?
C7_2 C6_2 C19_2 O2_2 1.3(7) . . . . ?
C5_2 C6_2 C19_2 N1_2 1.0(4) . . . . ?
C7_2 C6_2 C19_2 N1_2 -178.9(4) . . . . ?
C11_3 C1_3 C2_3 C3_3 -3.3(6) . . . . ?
C1_3 C2_3 C3_3 C4_3 2.8(6) . . . . ?
C2_3 C3_3 C4_3 C10_3 1.4(6) . . . . ?
C2_3 C3_3 C4_3 C5_3 -174.6(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 -149.0(4) . . . . ?
C10_3 C4_3 C5_3 C6_3 35.1(6) . . . . ?
C3_3 C4_3 C5_3 C18_3 28.3(5) . . . . ?
C10_3 C4_3 C5_3 C18_3 -147.6(4) . . . . ?
C4_3 C5_3 C6_3 C7_3 -7.1(7) . . . . ?
C18_3 C5_3 C6_3 C7_3 175.2(4) . . . . ?
C4_3 C5_3 C6_3 C19_3 173.4(4) . . . . ?
C18_3 C5_3 C6_3 C19_3 -4.2(4) . . . . ?
C5_3 C6_3 C7_3 C8_3 -22.8(6) . . . . ?
C19_3 C6_3 C7_3 C8_3 156.5(4) . . . . ?
C5_3 C6_3 C7_3 C12_3 158.0(4) . . . . ?
C19_3 C6_3 C7_3 C12_3 -22.7(5) . . . . ?
C6_3 C7_3 C8_3 C9_3 5.1(7) . . . . ?
C12_3 C7_3 C8_3 C9_3 -175.7(4) . . . . ?
C7_3 C8_3 C9_3 C10_3 32.5(6) . . . . ?
C7_3 C8_3 C9_3 C11_3 -159.1(4) . . . 2_756 ?
C11_3 C9_3 C10_3 C11_3 -18.8(4) 2_756 . . . ?
C8_3 C9_3 C10_3 C11_3 149.3(4) . . . . ?
C11_3 C9_3 C10_3 C4_3 163.4(3) 2_756 . . . ?
C8_3 C9_3 C10_3 C4_3 -28.5(6) . . . . ?
C3_3 C4_3 C10_3 C9_3 172.8(3) . . . . ?
C5_3 C4_3 C10_3 C9_3 -11.4(6) . . . . ?
C3_3 C4_3 C10_3 C11_3 -5.0(5) . . . . ?
C5_3 C4_3 C10_3 C11_3 170.8(3) . . . . ?
C9_3 C10_3 C11_3 C9_3 5.5(5) . . . 2_756 ?
C4_3 C10_3 C11_3 C9_3 -176.5(3) . . . 2_756 ?
C9_3 C10_3 C11_3 C1_3 -173.5(3) . . . . ?
C4_3 C10_3 C11_3 C1_3 4.4(5) . . . . ?
C2_3 C1_3 C11_3 C9_3 -179.4(4) . . . 2_756 ?
C2_3 C1_3 C11_3 C10_3 -0.4(6) . . . . ?
C8_3 C7_3 C12_3 C17_3 -43.6(6) . . . . ?
C6_3 C7_3 C12_3 C17_3 135.6(4) . . . . ?
C8_3 C7_3 C12_3 C13_3 133.8(4) . . . . ?
C6_3 C7_3 C12_3 C13_3 -47.0(5) . . . . ?
C17_3 C12_3 C13_3 C14_3 -0.4(6) . . . . ?
C7_3 C12_3 C13_3 C14_3 -177.9(4) . . . . ?
C12_3 C13_3 C14_3 C15_3 0.4(7) . . . . ?
C13_3 C14_3 C15_3 C16_3 -0.6(8) . . . . ?
C14_3 C15_3 C16_3 C17_3 0.9(8) . . . . ?
C13_3 C12_3 C17_3 C16_3 0.7(7) . . . . ?
C7_3 C12_3 C17_3 C16_3 178.1(4) . . . . ?
C15_3 C16_3 C17_3 C12_3 -1.0(8) . . . . ?
C19_3 N1_3 C18_3 O1_3 175.6(4) . . . . ?
C20_3 N1_3 C18_3 O1_3 -1.5(7) . . . . ?
C19_3 N1_3 C18_3 C5_3 -2.6(4) . . . . ?
C20_3 N1_3 C18_3 C5_3 -179.7(4) . . . . ?
C6_3 C5_3 C18_3 O1_3 -173.8(4) . . . . ?
C4_3 C5_3 C18_3 O1_3 8.3(6) . . . . ?
C6_3 C5_3 C18_3 N1_3 4.3(4) . . . . ?
C4_3 C5_3 C18_3 N1_3 -173.6(3) . . . . ?
C18_3 N1_3 C19_3 O2_3 -179.5(4) . . . . ?
C20_3 N1_3 C19_3 O2_3 -2.3(6) . . . . ?
C18_3 N1_3 C19_3 C6_3 0.1(4) . . . . ?
C20_3 N1_3 C19_3 C6_3 177.3(4) . . . . ?
C5_3 C6_3 C19_3 O2_3 -177.7(4) . . . . ?
C7_3 C6_3 C19_3 O2_3 2.8(6) . . . . ?
C5_3 C6_3 C19_3 N1_3 2.7(4) . . . . ?
C7_3 C6_3 C19_3 N1_3 -176.7(3) . . . . ?
C11_4 C1_4 C2_4 C3_4 -3.1(7) . . . . ?
C1_4 C2_4 C3_4 C4_4 4.2(7) . . . . ?
C2_4 C3_4 C4_4 C10_4 1.0(6) . . . . ?
C2_4 C3_4 C4_4 C5_4 -171.3(4) . . . . ?
C3_4 C4_4 C5_4 C6_4 -150.2(4) . . . . ?
C10_4 C4_4 C5_4 C6_4 37.6(6) . . . . ?
C3_4 C4_4 C5_4 C18_4 32.1(5) . . . . ?
C10_4 C4_4 C5_4 C18_4 -140.1(4) . . . . ?
C4_4 C5_4 C6_4 C7_4 -2.2(7) . . . . ?
C18_4 C5_4 C6_4 C7_4 175.7(4) . . . . ?
C4_4 C5_4 C6_4 C19_4 -179.2(4) . . . . ?
C18_4 C5_4 C6_4 C19_4 -1.3(4) . . . . ?
C5_4 C6_4 C7_4 C8_4 -27.6(6) . . . . ?
C19_4 C6_4 C7_4 C8_4 149.0(4) . . . . ?
C5_4 C6_4 C7_4 C12_4 152.7(4) . . . . ?
C19_4 C6_4 C7_4 C12_4 -30.7(5) . . . . ?
C6_4 C7_4 C8_4 C9_4 2.2(6) . . . . ?
C12_4 C7_4 C8_4 C9_4 -178.1(3) . . . . ?
C7_4 C8_4 C9_4 C10_4 39.2(6) . . . . ?
C7_4 C8_4 C9_4 C11_4 -152.1(4) . . . 2_756 ?
C11_4 C9_4 C10_4 C11_4 -18.8(4) 2_756 . . . ?
C8_4 C9_4 C10_4 C11_4 149.7(3) . . . . ?
C11_4 C9_4 C10_4 C4_4 162.7(3) 2_756 . . . ?
C8_4 C9_4 C10_4 C4_4 -28.9(5) . . . . ?
C3_4 C4_4 C10_4 C9_4 171.4(4) . . . . ?
C5_4 C4_4 C10_4 C9_4 -16.6(6) . . . . ?
C3_4 C4_4 C10_4 C11_4 -7.1(5) . . . . ?
C5_4 C4_4 C10_4 C11_4 164.9(3) . . . . ?
C2_4 C1_4 C11_4 C9_4 176.5(4) . . . 2_756 ?
C2_4 C1_4 C11_4 C10_4 -3.1(6) . . . . ?
C9_4 C10_4 C11_4 C9_4 9.8(5) . . . 2_756 ?
C4_4 C10_4 C11_4 C9_4 -171.5(3) . . . 2_756 ?
C9_4 C10_4 C11_4 C1_4 -170.5(3) . . . . ?
C4_4 C10_4 C11_4 C1_4 8.1(5) . . . . ?
C8_4 C7_4 C12_4 C17_4 -41.6(5) . . . . ?
C6_4 C7_4 C12_4 C17_4 138.1(4) . . . . ?
C8_4 C7_4 C12_4 C13_4 135.7(4) . . . . ?
C6_4 C7_4 C12_4 C13_4 -44.6(5) . . . . ?
C17_4 C12_4 C13_4 C14_4 1.4(6) . . . . ?
C7_4 C12_4 C13_4 C14_4 -176.1(4) . . . . ?
C12_4 C13_4 C14_4 C15_4 -1.9(7) . . . . ?
C13_4 C14_4 C15_4 C16_4 1.9(8) . . . . ?
C14_4 C15_4 C16_4 C17_4 -1.5(7) . . . . ?
C13_4 C12_4 C17_4 C16_4 -0.9(6) . . . . ?
C7_4 C12_4 C17_4 C16_4 176.5(4) . . . . ?
C15_4 C16_4 C17_4 C12_4 1.0(7) . . . . ?
C19_4 N1_4 C18_4 O1_4 178.7(4) . . . . ?
C20_4 N1_4 C18_4 O1_4 5.2(7) . . . . ?
C19_4 N1_4 C18_4 C5_4 0.1(5) . . . . ?
C20_4 N1_4 C18_4 C5_4 -173.4(4) . . . . ?
C6_4 C5_4 C18_4 O1_4 -177.7(5) . . . . ?
C4_4 C5_4 C18_4 O1_4 0.5(7) . . . . ?
C6_4 C5_4 C18_4 N1_4 0.8(4) . . . . ?
C4_4 C5_4 C18_4 N1_4 179.0(3) . . . . ?
C18_4 N1_4 C19_4 O2_4 178.9(4) . . . . ?
C20_4 N1_4 C19_4 O2_4 -7.8(7) . . . . ?
C18_4 N1_4 C19_4 C6_4 -0.9(5) . . . . ?
C20_4 N1_4 C19_4 C6_4 172.5(4) . . . . ?
C5_4 C6_4 C19_4 O2_4 -178.3(4) . . . . ?
C7_4 C6_4 C19_4 O2_4 4.5(7) . . . . ?
C5_4 C6_4 C19_4 N1_4 1.4(4) . . . . ?
C7_4 C6_4 C19_4 N1_4 -175.8(3) . . . . ?

_refine_diff_density_max         0.753
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.097

