# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_20191030MMS0365
_audit_block_doi                 10.5517/ccdc.csd.cc23xn3t
_database_code_depnum_ccdc_archive 'CCDC 1963946'
loop_
_audit_author_name
_audit_author_address
'mingshun mei'
;Shanghai University of Traditional Chinese Medicine
China
;
_audit_update_record             
;
2019-11-06 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H56 Cl2 N6 O10'
_chemical_formula_weight         1164.06
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   10.4684(19)
_cell_length_b                   12.280(2)
_cell_length_c                   45.879(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5897.8(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9381
_cell_measurement_temperature    262.(2)
_cell_measurement_theta_max      75.1825
_cell_measurement_theta_min      3.7262
_exptl_absorpt_coefficient_mu    1.528
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_special_details           
;

;
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            41842
_diffrn_reflns_theta_full        75.74
_diffrn_reflns_theta_max         75.74
_diffrn_reflns_theta_min         1.93
_diffrn_ambient_temperature      262.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'd8 venture'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  ?
_diffrn_radiation_type           'cu k\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_type              ?
_reflns_number_gt                11149
_reflns_number_total             11973
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.702
_refine_ls_abs_structure_details 
;
Flack x determined using 4521 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.034(6)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    ?
_refine_ls_number_parameters     767
_refine_ls_number_reflns         11973
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0543P)²+2.0265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1143
_refine_special_details          
;

;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.15506(9) 0.29548(8) 0.15306(2) 0.0527(2) Uani d . . . 1 . .
O O1 0.2215(2) 0.17760(18) 0.31344(4) 0.0387(5) Uani d . . . 1 . .
O O2 0.1113(3) 0.7036(2) 0.28407(6) 0.0554(7) Uani d . . . 1 . .
O O3 0.4566(2) 0.3257(2) 0.25082(5) 0.0467(5) Uani d . . . 1 . .
O O4 -0.0337(2) 0.15779(19) 0.27902(5) 0.0449(5) Uani d . . . 1 . .
O O11 -0.1551(2) 0.3064(2) 0.28545(7) 0.0630(8) Uani d . . . 1 . .
O O12 0.3853(3) 0.4820(2) 0.23640(6) 0.0620(7) Uani d . . . 1 . .
N N1 0.2333(3) 0.56371(19) 0.29889(5) 0.0338(5) Uani d . . . 1 . .
N N2 0.2615(2) 0.1069(2) 0.26782(5) 0.0331(5) Uani d . . . 1 . .
N N4 0.3810(2) 0.4016(2) 0.25200(5) 0.0367(6) Uani d . . . 1 . .
C C1 0.4013(4) 1.0863(3) 0.37752(8) 0.0502(8) Uani d . . . 1 . .
H H1 0.452787 1.141451 0.386578 0.075 Uiso calc U . R 1 . .
H H11 0.352742 1.118113 0.361932 0.075 Uiso calc U . R 1 . .
H H12 0.344068 1.055754 0.391682 0.075 Uiso calc U . R 1 . .
C C2 0.4879(3) 0.9963(3) 0.36531(6) 0.0383(7) Uani d . . . 1 . .
C C3 0.4117(3) 0.9096(2) 0.34887(6) 0.0329(6) Uani d . . . 1 . .
C C4 0.4735(3) 0.8366(3) 0.33024(7) 0.0397(7) Uani d . . . 1 . .
H H5 0.561628 0.841263 0.328011 0.048 Uiso calc U . R 1 . .
C C5 0.4066(3) 0.7569(3) 0.31492(7) 0.0396(7) Uani d . . . 1 . .
H H4 0.450219 0.70895 0.302796 0.048 Uiso calc U . R 1 . .
C C6 0.2748(3) 0.7490(2) 0.31775(6) 0.0339(6) Uani d . . . 1 . .
C C7 0.1996(3) 0.6719(3) 0.29952(7) 0.0382(7) Uani d . . . 1 . .
C C8 0.1864(3) 0.4923(2) 0.27546(6) 0.0322(6) Uani d . . . 1 . .
H H20 0.187679 0.52985 0.256609 0.039 Uiso calc U . R 1 . .
C C9 0.2778(3) 0.3935(2) 0.27543(6) 0.0305(6) Uani d . . . 1 . .
C C10 0.1921(3) 0.2899(2) 0.26924(6) 0.0296(5) Uani d . . . 1 . .
C C11 0.1994(3) 0.2478(2) 0.23825(6) 0.0294(5) Uani d . . . 1 . .
C C12 0.1706(3) 0.2967(3) 0.21201(6) 0.0339(6) Uani d . . . 1 . .
H H28 0.13911 0.367417 0.211201 0.041 Uiso calc U . R 1 . .
C C13 0.1904(3) 0.2358(3) 0.18669(6) 0.0390(7) Uani d . . . 1 . .
C C14 0.2360(3) 0.1309(3) 0.18727(6) 0.0428(7) Uani d . . . 1 . .
H H2 0.248366 0.093133 0.169924 0.051 Uiso calc U . R 1 . .
C C15 0.2437(3) 0.1404(2) 0.23897(6) 0.0324(6) Uani d . . . 1 . .
C C16 0.2269(3) 0.1868(2) 0.28700(6) 0.0307(6) Uani d . . . 1 . .
C C17 0.0621(3) 0.3332(3) 0.27765(6) 0.0323(6) Uani d . . . 1 . .
C C18 0.0590(3) 0.4410(3) 0.28099(6) 0.0361(6) Uani d . . . 1 . .
H H3 -0.013915 0.479738 0.286157 0.043 Uiso calc U . R 1 . .
C C19 0.2797(3) 0.8990(2) 0.35160(6) 0.0355(6) Uani d . . . 1 . .
H H6 0.236006 0.945225 0.364165 0.043 Uiso calc U . R 1 . .
C C20 0.2118(3) 0.8212(2) 0.33607(6) 0.0361(6) Uani d . . . 1 . .
H H7 0.123487 0.81747 0.337941 0.043 Uiso calc U . R 1 . .
C C21 0.5854(4) 1.0502(3) 0.34503(9) 0.0530(9) Uani d . . . 1 . .
H H8 0.645326 0.996512 0.338342 0.08 Uiso calc U . R 1 . .
H H9 0.541903 1.081379 0.328611 0.08 Uiso calc U . R 1 . .
H H10 0.630066 1.106333 0.355412 0.08 Uiso calc U . R 1 . .
C C22 0.5585(4) 0.9421(3) 0.39081(8) 0.0547(10) Uani d . . . 1 . .
H H13 0.610509 0.995188 0.400566 0.082 Uiso calc U . R 1 . .
H H14 0.497488 0.912594 0.404282 0.082 Uiso calc U . R 1 . .
H H15 0.611798 0.884545 0.383524 0.082 Uiso calc U . R 1 . .
C C23 0.3167(3) 0.5033(2) 0.31715(6) 0.0331(6) Uani d . . . 1 . .
C C24 0.3460(3) 0.4034(2) 0.30447(6) 0.0321(6) Uani d . . . 1 . .
C C26 0.4309(3) 0.3325(3) 0.31778(7) 0.0377(6) Uani d . . . 1 . .
H H16 0.451696 0.266474 0.309076 0.045 Uiso calc U . R 1 . .
C C27 0.4844(3) 0.3618(3) 0.34429(8) 0.0454(8) Uani d . . . 1 . .
H H17 0.543343 0.316157 0.353253 0.055 Uiso calc U . R 1 . .
C C28 0.4500(4) 0.4592(3) 0.35747(7) 0.0471(8) Uani d . . . 1 . .
H H18 0.484818 0.476677 0.375528 0.057 Uiso calc U . R 1 . .
C C29 0.3653(3) 0.5312(3) 0.34449(7) 0.0419(7) Uani d . . . 1 . .
H H19 0.341661 0.595655 0.353659 0.05 Uiso calc U . R 1 . .
C C30 -0.0452(3) 0.2549(3) 0.28068(7) 0.0381(7) Uani d . . . 1 . .
C C31 -0.2643(4) 0.2362(4) 0.28925(17) 0.101(2) Uani d . . . 1 . .
H H21 -0.246239 0.183473 0.30414 0.152 Uiso calc U . R 1 . .
H H22 -0.282292 0.199382 0.27125 0.152 Uiso calc U . R 1 . .
H H23 -0.336952 0.278969 0.294877 0.152 Uiso calc U . R 1 . .
C C32 0.2829(4) -0.0054(3) 0.27648(7) 0.0462(8) Uani d . . . 1 . .
H H24 0.294258 -0.008992 0.297227 0.069 Uiso calc U . R 1 . .
H H25 0.21055 -0.048837 0.270978 0.069 Uiso calc U . R 1 . .
H H26 0.358064 -0.032721 0.266973 0.069 Uiso calc U . R 1 . .
C C33 0.2640(3) 0.0807(3) 0.21383(6) 0.0407(7) Uani d . . . 1 . .
H H27 0.295054 0.009851 0.214588 0.049 Uiso calc U . R 1 . .
Cl Cl2 0.7617(2) 0.50264(9) 0.54926(2) 0.1298(9) Uani d . . . 1 . .
O O5 0.7278(2) 0.36960(19) 0.38944(4) 0.0393(5) Uani d . . . 1 . .
O O6 1.0105(2) 0.37283(18) 0.45314(5) 0.0440(5) Uani d . . . 1 . .
O O7 1.0032(3) 0.2350(2) 0.48242(5) 0.0540(6) Uani d . . . 1 . .
O O8 0.8117(3) -0.13249(18) 0.43239(5) 0.0493(6) Uani d . . . 1 . .
O O9 0.4854(2) 0.40806(17) 0.43078(5) 0.0403(5) Uani d . . . 1 . .
O O10 0.4038(2) 0.24405(18) 0.44226(6) 0.0453(6) Uani d . . . 1 . .
N N3 0.9636(2) 0.2874(2) 0.46168(5) 0.0344(5) Uani d . . . 1 . .
N N5 0.8302(2) 0.04897(18) 0.44187(5) 0.0311(5) Uani d . . . 1 . .
N N6 0.7597(3) 0.51074(19) 0.42168(5) 0.0343(5) Uani d . . . 1 . .
C C34 0.6542(6) -0.0578(3) 0.58914(9) 0.0734(14) Uani d . . . 1 . .
H H29 0.720712 -0.004116 0.588062 0.11 Uiso calc U . R 1 . .
H H44 0.640243 -0.077559 0.609134 0.11 Uiso calc U . R 1 . .
H H45 0.57688 -0.028384 0.581111 0.11 Uiso calc U . R 1 . .
C C35 0.6938(4) -0.1589(3) 0.57178(7) 0.0442(8) Uani d . . . 1 . .
C C36 0.7185(3) -0.1271(2) 0.53996(7) 0.0382(7) Uani d . . . 1 . .
C C37 0.8384(4) -0.0913(3) 0.53086(7) 0.0468(8) Uani d . . . 1 . .
H H40 0.903499 -0.085129 0.544548 0.056 Uiso calc U . R 1 . .
C C38 0.8636(4) -0.0647(3) 0.50216(7) 0.0469(8) Uani d . . . 1 . .
H H51 0.944377 -0.039795 0.496983 0.056 Uiso calc U . R 1 . .
C C39 0.7696(3) -0.0747(2) 0.48099(6) 0.0347(6) Uani d . . . 1 . .
C C40 0.8039(3) -0.0569(2) 0.44961(6) 0.0345(6) Uani d . . . 1 . .
C C41 0.7865(3) 0.1442(2) 0.45893(6) 0.0287(5) Uani d . . . 1 . .
H H52 0.809729 0.138081 0.479564 0.034 Uiso calc U . R 1 . .
C C42 0.8500(3) 0.2442(2) 0.44424(5) 0.0265(5) Uani d . . . 1 . .
C C43 0.7446(3) 0.3343(2) 0.44235(5) 0.0250(5) Uani d . . . 1 . .
C C44 0.7508(3) 0.4221(2) 0.46560(6) 0.0268(5) Uani d . . . 1 . .
C C45 0.7495(4) 0.4135(2) 0.49546(6) 0.0385(7) Uani d . . . 1 . .
H H56 0.742814 0.346337 0.504676 0.046 Uiso calc U . R 1 . .
C C46 0.7587(5) 0.5106(3) 0.51140(7) 0.0524(10) Uani d . . . 1 . .
C C47 0.7669(4) 0.6104(3) 0.49816(8) 0.0505(9) Uani d . . . 1 . .
H H30 0.773331 0.672991 0.509498 0.061 Uiso calc U . R 1 . .
C C48 0.7432(3) 0.4033(2) 0.41403(6) 0.0310(6) Uani d . . . 1 . .
C C49 0.7502(5) 0.5996(3) 0.40094(8) 0.0548(9) Uani d . . . 1 . .
H H31 0.824438 0.645151 0.40252 0.082 Uiso calc U . R 1 . .
H H32 0.675139 0.641802 0.405025 0.082 Uiso calc U . R 1 . .
H H33 0.744873 0.570637 0.381539 0.082 Uiso calc U . R 1 . .
C C50 0.7594(3) 0.5237(2) 0.45198(6) 0.0312(6) Uani d . . . 1 . .
C C51 0.7658(3) 0.6191(2) 0.46782(7) 0.0410(7) Uani d . . . 1 . .
H H34 0.769253 0.686546 0.458631 0.049 Uiso calc U . R 1 . .
C C52 0.6243(3) 0.2659(2) 0.44520(5) 0.0266(5) Uani d . . . 1 . .
C C53 0.6476(3) 0.1655(2) 0.45493(6) 0.0294(5) Uani d . . . 1 . .
H H35 0.584165 0.114538 0.458788 0.035 Uiso calc U . R 1 . .
C C54 0.8879(3) 0.0852(2) 0.41571(6) 0.0328(6) Uani d . . . 1 . .
C C55 0.9307(4) 0.0231(3) 0.39214(7) 0.0447(8) Uani d . . . 1 . .
H H39 0.918922 -0.051958 0.391561 0.054 Uiso calc U . R 1 . .
C C56 0.9919(4) 0.0782(3) 0.36952(7) 0.0517(9) Uani d . . . 1 . .
H H36 1.019511 0.038876 0.353376 0.062 Uiso calc U . R 1 . .
C C57 1.0129(4) 0.1893(3) 0.37029(7) 0.0498(9) Uani d . . . 1 . .
H H37 1.056329 0.222992 0.355074 0.06 Uiso calc U . R 1 . .
C C58 0.9693(3) 0.2510(3) 0.39378(7) 0.0403(7) Uani d . . . 1 . .
H H38 0.983248 0.325781 0.394506 0.048 Uiso calc U . R 1 . .
C C59 0.9040(3) 0.1977(2) 0.41620(6) 0.0300(6) Uani d . . . 1 . .
C C61 0.8138(4) -0.2063(4) 0.58582(8) 0.0607(10) Uani d . . . 1 . .
H H41 0.794171 -0.230617 0.6052 0.091 Uiso calc U . R 1 . .
H H42 0.878977 -0.151443 0.586652 0.091 Uiso calc U . R 1 . .
H H43 0.843623 -0.266794 0.574435 0.091 Uiso calc U . R 1 . .
C C62 0.5871(5) -0.2430(4) 0.57429(10) 0.0732(13) Uani d . . . 1 . .
H H46 0.606892 -0.304771 0.562292 0.11 Uiso calc U . R 1 . .
H H47 0.579188 -0.265912 0.59422 0.11 Uiso calc U . R 1 . .
H H48 0.508002 -0.211269 0.567956 0.11 Uiso calc U . R 1 . .
C C63 0.6251(3) -0.1333(3) 0.51856(8) 0.0486(8) Uani d . . . 1 . .
H H50 0.54299 -0.154656 0.523785 0.058 Uiso calc U . R 1 . .
C C64 0.6503(3) -0.1085(3) 0.48956(8) 0.0462(8) Uani d . . . 1 . .
H H49 0.585494 -0.114824 0.475789 0.055 Uiso calc U . R 1 . .
C C65 0.4989(3) 0.3152(2) 0.43873(6) 0.0312(6) Uani d . . . 1 . .
C C66 0.2791(3) 0.2846(3) 0.43433(11) 0.0623(11) Uani d . . . 1 . .
H H53 0.258769 0.346814 0.446118 0.093 Uiso calc U . R 1 . .
H H54 0.279241 0.30525 0.41415 0.093 Uiso calc U . R 1 . .
H H55 0.216489 0.228708 0.437448 0.093 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C13 . 1.748(3) ?
O1 C16 . 1.219(3) ?
O2 C7 . 1.228(4) ?
O3 N4 . 1.223(4) ?
O4 C30 . 1.201(4) ?
O11 C30 . 1.331(4) ?
O11 C31 . 1.442(5) ?
N1 C7 . 1.375(4) ?
N1 C8 . 1.472(3) ?
N1 C23 . 1.419(4) ?
N2 C15 . 1.398(3) ?
N2 C16 . 1.366(4) ?
N2 C32 . 1.453(4) ?
N4 O12 . 1.220(4) ?
N4 C9 . 1.528(4) ?
C1 H1 . 0.96 ?
C1 H11 . 0.96 ?
C1 H12 . 0.96 ?
C1 C2 . 1.536(5) ?
C2 C3 . 1.530(4) ?
C2 C21 . 1.531(5) ?
C2 C22 . 1.536(5) ?
C3 C4 . 1.397(4) ?
C3 C19 . 1.393(4) ?
C4 H5 . 0.93 ?
C4 C5 . 1.393(5) ?
C5 H4 . 0.93 ?
C5 C6 . 1.390(5) ?
C6 C7 . 1.488(4) ?
C6 C20 . 1.388(4) ?
C8 H20 . 0.98 ?
C8 C9 . 1.546(4) ?
C8 C18 . 1.497(4) ?
C9 C10 . 1.582(4) ?
C9 C24 . 1.517(4) ?
C10 C11 . 1.515(4) ?
C10 C16 . 1.550(4) ?
C10 C17 . 1.511(4) ?
C11 C12 . 1.378(4) ?
C11 C15 . 1.399(4) ?
C12 H28 . 0.93 ?
C12 C13 . 1.397(4) ?
C13 C14 . 1.374(5) ?
C14 H2 . 0.93 ?
C14 C33 . 1.396(4) ?
C15 C33 . 1.383(4) ?
C17 C18 . 1.332(4) ?
C17 C30 . 1.485(4) ?
C18 H3 . 0.93 ?
C19 H6 . 0.93 ?
C19 C20 . 1.387(4) ?
C20 H7 . 0.93 ?
C21 H8 . 0.96 ?
C21 H9 . 0.96 ?
C21 H10 . 0.96 ?
C22 H13 . 0.96 ?
C22 H14 . 0.96 ?
C22 H15 . 0.96 ?
C23 C24 . 1.391(4) ?
C23 C29 . 1.396(4) ?
C24 C26 . 1.386(4) ?
C26 H16 . 0.93 ?
C26 C27 . 1.386(4) ?
C27 H17 . 0.93 ?
C27 C28 . 1.387(5) ?
C28 H18 . 0.93 ?
C28 C29 . 1.387(5) ?
C29 H19 . 0.93 ?
C31 H21 . 0.96 ?
C31 H22 . 0.96 ?
C31 H23 . 0.96 ?
C32 H24 . 0.96 ?
C32 H25 . 0.96 ?
C32 H26 . 0.96 ?
C33 H27 . 0.93 ?
Cl2 C46 . 1.740(3) ?
O5 C48 . 1.213(3) ?
O8 C40 . 1.222(4) ?
O9 C65 . 1.206(4) ?
O10 C65 . 1.335(4) ?
O10 C66 . 1.443(4) ?
N3 O6 . 1.222(3) ?
N3 O7 . 1.221(3) ?
N3 C42 . 1.529(4) ?
N5 C40 . 1.375(4) ?
N5 C41 . 1.479(3) ?
N5 C54 . 1.416(4) ?
N6 C48 . 1.376(4) ?
N6 C49 . 1.451(4) ?
N6 C50 . 1.399(4) ?
C34 H29 . 0.96 ?
C34 H44 . 0.96 ?
C34 H45 . 0.96 ?
C34 C35 . 1.532(5) ?
C35 C36 . 1.533(4) ?
C35 C61 . 1.527(5) ?
C35 C62 . 1.526(6) ?
C36 C37 . 1.394(5) ?
C36 C63 . 1.388(5) ?
C37 H40 . 0.93 ?
C37 C38 . 1.382(5) ?
C38 H51 . 0.93 ?
C38 C39 . 1.389(5) ?
C39 C40 . 1.500(4) ?
C39 C64 . 1.373(5) ?
C41 H52 . 0.98 ?
C41 C42 . 1.550(4) ?
C41 C53 . 1.489(4) ?
C42 C43 . 1.565(4) ?
C42 C59 . 1.517(4) ?
C43 C44 . 1.518(3) ?
C43 C48 . 1.552(3) ?
C43 C52 . 1.519(4) ?
C44 C45 . 1.374(4) ?
C44 C50 . 1.398(4) ?
C45 H56 . 0.93 ?
C45 C46 . 1.401(4) ?
C46 C47 . 1.371(5) ?
C47 H30 . 0.93 ?
C47 C51 . 1.396(5) ?
C49 H31 . 0.96 ?
C49 H32 . 0.96 ?
C49 H33 . 0.96 ?
C50 C51 . 1.380(4) ?
C51 H34 . 0.93 ?
C52 C53 . 1.333(4) ?
C52 C65 . 1.475(4) ?
C53 H35 . 0.93 ?
C54 C55 . 1.398(4) ?
C54 C59 . 1.392(4) ?
C55 H39 . 0.93 ?
C55 C56 . 1.395(5) ?
C56 H36 . 0.93 ?
C56 C57 . 1.382(6) ?
C57 H37 . 0.93 ?
C57 C58 . 1.395(5) ?
C58 H38 . 0.93 ?
C58 C59 . 1.398(4) ?
C61 H41 . 0.96 ?
C61 H42 . 0.96 ?
C61 H43 . 0.96 ?
C62 H46 . 0.96 ?
C62 H47 . 0.96 ?
C62 H48 . 0.96 ?
C63 H50 . 0.93 ?
C63 C64 . 1.390(5) ?
C64 H49 . 0.93 ?
C66 H53 . 0.96 ?
C66 H54 . 0.96 ?
C66 H55 . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C30 O11 C31 . . 114.9(3) ?
C7 N1 C8 . . 120.3(2) ?
C7 N1 C23 . . 130.6(2) ?
C23 N1 C8 . . 109.0(2) ?
C15 N2 C32 . . 123.9(3) ?
C16 N2 C15 . . 111.3(2) ?
C16 N2 C32 . . 123.1(2) ?
O3 N4 C9 . . 116.0(2) ?
O12 N4 O3 . . 124.5(3) ?
O12 N4 C9 . . 119.4(3) ?
H1 C1 H12 . . 109.5 ?
H11 C1 H1 . . 109.5 ?
H11 C1 H12 . . 109.5 ?
C2 C1 H1 . . 109.5 ?
C2 C1 H11 . . 109.5 ?
C2 C1 H12 . . 109.5 ?
C3 C2 C1 . . 111.9(3) ?
C3 C2 C21 . . 110.4(3) ?
C3 C2 C22 . . 109.0(3) ?
C21 C2 C1 . . 107.7(3) ?
C21 C2 C22 . . 109.2(3) ?
C22 C2 C1 . . 108.6(3) ?
C4 C3 C2 . . 120.5(3) ?
C19 C3 C2 . . 122.5(3) ?
C19 C3 C4 . . 117.0(3) ?
C3 C4 H5 . . 119.1 ?
C5 C4 C3 . . 121.8(3) ?
C5 C4 H5 . . 119.1 ?
C4 C5 H4 . . 120.0 ?
C6 C5 C4 . . 120.1(3) ?
C6 C5 H4 . . 120.0 ?
C5 C6 C7 . . 121.1(3) ?
C20 C6 C5 . . 118.9(3) ?
C20 C6 C7 . . 119.7(3) ?
O2 C7 N1 . . 119.2(3) ?
O2 C7 C6 . . 121.4(3) ?
N1 C7 C6 . . 119.4(3) ?
N1 C8 H20 . . 111.1 ?
N1 C8 C9 . . 105.2(2) ?
N1 C8 C18 . . 115.1(2) ?
C9 C8 H20 . . 111.1 ?
C18 C8 H20 . . 111.1 ?
C18 C8 C9 . . 102.8(2) ?
N4 C9 C8 . . 112.8(2) ?
N4 C9 C10 . . 109.1(2) ?
C8 C9 C10 . . 106.3(2) ?
C24 C9 N4 . . 106.2(2) ?
C24 C9 C8 . . 103.2(2) ?
C24 C9 C10 . . 119.3(2) ?
C11 C10 C9 . . 114.5(2) ?
C11 C10 C16 . . 101.7(2) ?
C16 C10 C9 . . 115.4(2) ?
C17 C10 C9 . . 100.5(2) ?
C17 C10 C11 . . 113.9(2) ?
C17 C10 C16 . . 111.4(2) ?
C12 C11 C10 . . 131.3(3) ?
C12 C11 C15 . . 120.3(3) ?
C15 C11 C10 . . 108.5(2) ?
C11 C12 H28 . . 121.3 ?
C11 C12 C13 . . 117.4(3) ?
C13 C12 H28 . . 121.3 ?
C12 C13 Cl1 . . 118.6(3) ?
C14 C13 Cl1 . . 119.0(2) ?
C14 C13 C12 . . 122.5(3) ?
C13 C14 H2 . . 119.9 ?
C13 C14 C33 . . 120.2(3) ?
C33 C14 H2 . . 119.9 ?
N2 C15 C11 . . 110.1(2) ?
C33 C15 N2 . . 127.9(3) ?
C33 C15 C11 . . 122.0(3) ?
O1 C16 N2 . . 125.9(3) ?
O1 C16 C10 . . 126.0(3) ?
N2 C16 C10 . . 108.1(2) ?
C18 C17 C10 . . 113.6(3) ?
C18 C17 C30 . . 127.8(3) ?
C30 C17 C10 . . 118.5(3) ?
C8 C18 H3 . . 123.9 ?
C17 C18 C8 . . 112.1(3) ?
C17 C18 H3 . . 123.9 ?
C3 C19 H6 . . 119.1 ?
C20 C19 C3 . . 121.8(3) ?
C20 C19 H6 . . 119.1 ?
C6 C20 H7 . . 119.8 ?
C19 C20 C6 . . 120.5(3) ?
C19 C20 H7 . . 119.8 ?
C2 C21 H8 . . 109.5 ?
C2 C21 H9 . . 109.5 ?
C2 C21 H10 . . 109.5 ?
H8 C21 H9 . . 109.5 ?
H8 C21 H10 . . 109.5 ?
H10 C21 H9 . . 109.5 ?
C2 C22 H13 . . 109.5 ?
C2 C22 H14 . . 109.5 ?
C2 C22 H15 . . 109.5 ?
H13 C22 H15 . . 109.5 ?
H14 C22 H13 . . 109.5 ?
H14 C22 H15 . . 109.5 ?
C24 C23 N1 . . 110.5(2) ?
C24 C23 C29 . . 120.8(3) ?
C29 C23 N1 . . 128.7(3) ?
C23 C24 C9 . . 109.5(2) ?
C26 C24 C9 . . 129.7(3) ?
C26 C24 C23 . . 120.7(3) ?
C24 C26 H16 . . 120.6 ?
C24 C26 C27 . . 118.8(3) ?
C27 C26 H16 . . 120.6 ?
C26 C27 H17 . . 119.9 ?
C26 C27 C28 . . 120.1(3) ?
C28 C27 H17 . . 119.9 ?
C27 C28 H18 . . 119.1 ?
C29 C28 C27 . . 121.9(3) ?
C29 C28 H18 . . 119.1 ?
C23 C29 H19 . . 121.2 ?
C28 C29 C23 . . 117.5(3) ?
C28 C29 H19 . . 121.2 ?
O4 C30 O11 . . 124.6(3) ?
O4 C30 C17 . . 124.2(3) ?
O11 C30 C17 . . 111.2(3) ?
O11 C31 H21 . . 109.5 ?
O11 C31 H22 . . 109.5 ?
O11 C31 H23 . . 109.5 ?
H22 C31 H21 . . 109.5 ?
H22 C31 H23 . . 109.5 ?
H23 C31 H21 . . 109.5 ?
N2 C32 H24 . . 109.5 ?
N2 C32 H25 . . 109.5 ?
N2 C32 H26 . . 109.5 ?
H24 C32 H25 . . 109.5 ?
H24 C32 H26 . . 109.5 ?
H26 C32 H25 . . 109.5 ?
C14 C33 H27 . . 121.2 ?
C15 C33 C14 . . 117.5(3) ?
C15 C33 H27 . . 121.2 ?
C65 O10 C66 . . 114.7(2) ?
O6 N3 C42 . . 116.3(2) ?
O7 N3 O6 . . 124.5(3) ?
O7 N3 C42 . . 119.2(2) ?
C40 N5 C41 . . 123.3(2) ?
C40 N5 C54 . . 127.0(2) ?
C54 N5 C41 . . 109.4(2) ?
C48 N6 C49 . . 123.0(3) ?
C48 N6 C50 . . 111.2(2) ?
C50 N6 C49 . . 124.5(3) ?
H44 C34 H29 . . 109.5 ?
H44 C34 H45 . . 109.5 ?
H45 C34 H29 . . 109.5 ?
C35 C34 H29 . . 109.5 ?
C35 C34 H44 . . 109.5 ?
C35 C34 H45 . . 109.5 ?
C34 C35 C36 . . 109.6(3) ?
C61 C35 C34 . . 108.2(4) ?
C61 C35 C36 . . 111.1(3) ?
C62 C35 C34 . . 108.1(4) ?
C62 C35 C36 . . 111.6(3) ?
C62 C35 C61 . . 108.2(3) ?
C37 C36 C35 . . 121.1(3) ?
C63 C36 C35 . . 122.8(3) ?
C63 C36 C37 . . 116.1(3) ?
C36 C37 H40 . . 118.9 ?
C38 C37 C36 . . 122.1(3) ?
C38 C37 H40 . . 118.9 ?
C37 C38 H51 . . 119.7 ?
C37 C38 C39 . . 120.7(3) ?
C39 C38 H51 . . 119.7 ?
C38 C39 C40 . . 119.2(3) ?
C64 C39 C38 . . 118.1(3) ?
C64 C39 C40 . . 122.5(3) ?
O8 C40 N5 . . 122.6(3) ?
O8 C40 C39 . . 121.7(3) ?
N5 C40 C39 . . 115.7(2) ?
N5 C41 H52 . . 112.0 ?
N5 C41 C42 . . 105.3(2) ?
N5 C41 C53 . . 112.1(2) ?
C42 C41 H52 . . 112.0 ?
C53 C41 H52 . . 112.0 ?
C53 C41 C42 . . 103.0(2) ?
N3 C42 C41 . . 112.4(2) ?
N3 C42 C43 . . 109.4(2) ?
C41 C42 C43 . . 106.4(2) ?
C59 C42 N3 . . 106.5(2) ?
C59 C42 C41 . . 103.4(2) ?
C59 C42 C43 . . 118.8(2) ?
C44 C43 C42 . . 115.7(2) ?
C44 C43 C48 . . 101.6(2) ?
C44 C43 C52 . . 111.6(2) ?
C48 C43 C42 . . 116.1(2) ?
C52 C43 C42 . . 100.9(2) ?
C52 C43 C48 . . 111.5(2) ?
C45 C44 C43 . . 130.2(2) ?
C45 C44 C50 . . 121.0(2) ?
C50 C44 C43 . . 108.8(2) ?
C44 C45 H56 . . 121.5 ?
C44 C45 C46 . . 117.0(3) ?
C46 C45 H56 . . 121.5 ?
C45 C46 Cl2 . . 118.3(2) ?
C47 C46 Cl2 . . 119.4(2) ?
C47 C46 C45 . . 122.2(3) ?
C46 C47 H30 . . 119.7 ?
C46 C47 C51 . . 120.6(3) ?
C51 C47 H30 . . 119.7 ?
O5 C48 N6 . . 125.6(3) ?
O5 C48 C43 . . 126.4(3) ?
N6 C48 C43 . . 108.0(2) ?
N6 C49 H31 . . 109.5 ?
N6 C49 H32 . . 109.5 ?
N6 C49 H33 . . 109.5 ?
H31 C49 H32 . . 109.5 ?
H31 C49 H33 . . 109.5 ?
H32 C49 H33 . . 109.5 ?
C44 C50 N6 . . 110.0(2) ?
C51 C50 N6 . . 128.3(3) ?
C51 C50 C44 . . 121.7(3) ?
C47 C51 H34 . . 121.3 ?
C50 C51 C47 . . 117.4(3) ?
C50 C51 H34 . . 121.3 ?
C53 C52 C43 . . 112.8(2) ?
C53 C52 C65 . . 127.6(3) ?
C65 C52 C43 . . 119.5(2) ?
C41 C53 H35 . . 123.7 ?
C52 C53 C41 . . 112.5(3) ?
C52 C53 H35 . . 123.7 ?
C55 C54 N5 . . 128.4(3) ?
C59 C54 N5 . . 110.5(2) ?
C59 C54 C55 . . 121.1(3) ?
C54 C55 H39 . . 121.4 ?
C56 C55 C54 . . 117.3(3) ?
C56 C55 H39 . . 121.4 ?
C55 C56 H36 . . 118.9 ?
C57 C56 C55 . . 122.2(3) ?
C57 C56 H36 . . 118.9 ?
C56 C57 H37 . . 119.9 ?
C56 C57 C58 . . 120.3(3) ?
C58 C57 H37 . . 119.9 ?
C57 C58 H38 . . 120.8 ?
C57 C58 C59 . . 118.3(3) ?
C59 C58 H38 . . 120.8 ?
C54 C59 C42 . . 110.0(2) ?
C54 C59 C58 . . 120.8(3) ?
C58 C59 C42 . . 129.1(3) ?
C35 C61 H41 . . 109.5 ?
C35 C61 H42 . . 109.5 ?
C35 C61 H43 . . 109.5 ?
H41 C61 H42 . . 109.5 ?
H41 C61 H43 . . 109.5 ?
H42 C61 H43 . . 109.5 ?
C35 C62 H46 . . 109.5 ?
C35 C62 H47 . . 109.5 ?
C35 C62 H48 . . 109.5 ?
H46 C62 H47 . . 109.5 ?
H46 C62 H48 . . 109.5 ?
H48 C62 H47 . . 109.5 ?
C36 C63 H50 . . 118.9 ?
C36 C63 C64 . . 122.1(3) ?
C64 C63 H50 . . 118.9 ?
C39 C64 C63 . . 120.8(3) ?
C39 C64 H49 . . 119.6 ?
C63 C64 H49 . . 119.6 ?
O9 C65 O10 . . 124.6(3) ?
O9 C65 C52 . . 123.6(3) ?
O10 C65 C52 . . 111.8(2) ?
O10 C66 H53 . . 109.5 ?
O10 C66 H54 . . 109.5 ?
O10 C66 H55 . . 109.5 ?
H53 C66 H54 . . 109.5 ?
H53 C66 H55 . . 109.5 ?
H55 C66 H54 . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cl1 C13 C14 C33 . . . . -179.4(3) ?
O3 N4 C9 C8 . . . . -180.0(2) ?
O3 N4 C9 C10 . . . . -62.1(3) ?
O3 N4 C9 C24 . . . . 67.7(3) ?
O12 N4 C9 C8 . . . . 1.6(4) ?
O12 N4 C9 C10 . . . . 119.5(3) ?
O12 N4 C9 C24 . . . . -110.7(3) ?
N1 C8 C9 N4 . . . . -98.9(3) ?
N1 C8 C9 C10 . . . . 141.6(2) ?
N1 C8 C9 C24 . . . . 15.3(3) ?
N1 C8 C18 C17 . . . . -127.2(3) ?
N1 C23 C24 C9 . . . . -0.3(3) ?
N1 C23 C24 C26 . . . . 177.0(3) ?
N1 C23 C29 C28 . . . . -177.4(3) ?
N2 C15 C33 C14 . . . . 178.3(3) ?
N4 C9 C10 C11 . . . . -19.7(3) ?
N4 C9 C10 C16 . . . . 97.9(3) ?
N4 C9 C10 C17 . . . . -142.2(2) ?
N4 C9 C24 C23 . . . . 109.3(3) ?
N4 C9 C24 C26 . . . . -67.6(4) ?
C1 C2 C3 C4 . . . . 164.1(3) ?
C1 C2 C3 C19 . . . . -16.0(4) ?
C2 C3 C4 C5 . . . . -179.8(3) ?
C2 C3 C19 C20 . . . . 178.7(3) ?
C3 C4 C5 C6 . . . . 0.5(5) ?
C3 C19 C20 C6 . . . . 1.8(5) ?
C4 C3 C19 C20 . . . . -1.5(4) ?
C4 C5 C6 C7 . . . . 174.0(3) ?
C4 C5 C6 C20 . . . . -0.2(5) ?
C5 C6 C7 O2 . . . . -123.4(4) ?
C5 C6 C7 N1 . . . . 53.6(4) ?
C5 C6 C20 C19 . . . . -0.9(5) ?
C7 N1 C8 C9 . . . . 160.6(3) ?
C7 N1 C8 C18 . . . . -87.1(3) ?
C7 N1 C23 C24 . . . . -165.7(3) ?
C7 N1 C23 C29 . . . . 15.8(6) ?
C7 C6 C20 C19 . . . . -175.2(3) ?
C8 N1 C7 O2 . . . . 14.3(5) ?
C8 N1 C7 C6 . . . . -162.8(3) ?
C8 N1 C23 C24 . . . . 10.8(3) ?
C8 N1 C23 C29 . . . . -167.7(3) ?
C8 C9 C10 C11 . . . . 102.2(3) ?
C8 C9 C10 C16 . . . . -140.3(2) ?
C8 C9 C10 C17 . . . . -20.3(3) ?
C8 C9 C24 C23 . . . . -9.5(3) ?
C8 C9 C24 C26 . . . . 173.6(3) ?
C9 C8 C18 C17 . . . . -13.5(3) ?
C9 C10 C11 C12 . . . . -60.0(4) ?
C9 C10 C11 C15 . . . . 120.3(3) ?
C9 C10 C16 O1 . . . . 63.1(4) ?
C9 C10 C16 N2 . . . . -118.4(2) ?
C9 C10 C17 C18 . . . . 12.9(3) ?
C9 C10 C17 C30 . . . . -168.1(2) ?
C9 C24 C26 C27 . . . . 177.9(3) ?
C10 C9 C24 C23 . . . . -127.0(3) ?
C10 C9 C24 C26 . . . . 56.1(4) ?
C10 C11 C12 C13 . . . . 178.7(3) ?
C10 C11 C15 N2 . . . . 2.2(3) ?
C10 C11 C15 C33 . . . . -178.1(3) ?
C10 C17 C18 C8 . . . . 0.1(4) ?
C10 C17 C30 O4 . . . . 5.8(5) ?
C10 C17 C30 O11 . . . . -174.2(3) ?
C11 C10 C16 O1 . . . . -172.4(3) ?
C11 C10 C16 N2 . . . . 6.1(3) ?
C11 C10 C17 C18 . . . . -110.0(3) ?
C11 C10 C17 C30 . . . . 69.0(3) ?
C11 C12 C13 Cl1 . . . . -179.9(2) ?
C11 C12 C13 C14 . . . . 0.4(5) ?
C11 C15 C33 C14 . . . . -1.3(5) ?
C12 C11 C15 N2 . . . . -177.6(3) ?
C12 C11 C15 C33 . . . . 2.1(4) ?
C12 C13 C14 C33 . . . . 0.3(5) ?
C13 C14 C33 C15 . . . . 0.1(5) ?
C15 N2 C16 O1 . . . . 173.3(3) ?
C15 N2 C16 C10 . . . . -5.2(3) ?
C15 C11 C12 C13 . . . . -1.6(4) ?
C16 N2 C15 C11 . . . . 2.0(3) ?
C16 N2 C15 C33 . . . . -177.6(3) ?
C16 C10 C11 C12 . . . . 174.8(3) ?
C16 C10 C11 C15 . . . . -4.9(3) ?
C16 C10 C17 C18 . . . . 135.7(3) ?
C16 C10 C17 C30 . . . . -45.3(3) ?
C17 C10 C11 C12 . . . . 54.9(4) ?
C17 C10 C11 C15 . . . . -124.9(3) ?
C17 C10 C16 O1 . . . . -50.7(4) ?
C17 C10 C16 N2 . . . . 127.8(2) ?
C18 C8 C9 N4 . . . . 140.3(2) ?
C18 C8 C9 C10 . . . . 20.8(3) ?
C18 C8 C9 C24 . . . . -105.5(2) ?
C18 C17 C30 O4 . . . . -175.4(3) ?
C18 C17 C30 O11 . . . . 4.6(5) ?
C19 C3 C4 C5 . . . . 0.3(5) ?
C20 C6 C7 O2 . . . . 50.8(5) ?
C20 C6 C7 N1 . . . . -132.2(3) ?
C21 C2 C3 C4 . . . . 44.2(4) ?
C21 C2 C3 C19 . . . . -136.0(3) ?
C22 C2 C3 C4 . . . . -75.8(4) ?
C22 C2 C3 C19 . . . . 104.1(4) ?
C23 N1 C7 O2 . . . . -169.6(3) ?
C23 N1 C7 C6 . . . . 13.4(5) ?
C23 N1 C8 C9 . . . . -16.3(3) ?
C23 N1 C8 C18 . . . . 96.0(3) ?
C23 C24 C26 C27 . . . . 1.3(5) ?
C24 C9 C10 C11 . . . . -142.0(3) ?
C24 C9 C10 C16 . . . . -24.4(3) ?
C24 C9 C10 C17 . . . . 95.5(3) ?
C24 C23 C29 C28 . . . . 4.3(5) ?
C24 C26 C27 C28 . . . . 1.8(5) ?
C26 C27 C28 C29 . . . . -1.9(6) ?
C27 C28 C29 C23 . . . . -1.2(6) ?
C29 C23 C24 C9 . . . . 178.3(3) ?
C29 C23 C24 C26 . . . . -4.4(5) ?
C30 C17 C18 C8 . . . . -178.7(3) ?
C31 O11 C30 O4 . . . . 1.2(6) ?
C31 O11 C30 C17 . . . . -178.8(4) ?
C32 N2 C15 C11 . . . . 167.7(3) ?
C32 N2 C15 C33 . . . . -11.9(5) ?
C32 N2 C16 O1 . . . . 7.4(5) ?
C32 N2 C16 C10 . . . . -171.1(3) ?
Cl2 C46 C47 C51 . . . . 179.5(3) ?
O6 N3 C42 C41 . . . . -172.7(2) ?
O6 N3 C42 C43 . . . . -54.8(3) ?
O6 N3 C42 C59 . . . . 74.8(3) ?
O7 N3 C42 C41 . . . . 8.9(4) ?
O7 N3 C42 C43 . . . . 126.8(3) ?
O7 N3 C42 C59 . . . . -103.6(3) ?
N3 C42 C43 C44 . . . . -21.4(3) ?
N3 C42 C43 C48 . . . . 97.5(3) ?
N3 C42 C43 C52 . . . . -141.9(2) ?
N3 C42 C59 C54 . . . . 112.9(3) ?
N3 C42 C59 C58 . . . . -63.0(4) ?
N5 C41 C42 N3 . . . . -103.7(2) ?
N5 C41 C42 C43 . . . . 136.7(2) ?
N5 C41 C42 C59 . . . . 10.8(3) ?
N5 C41 C53 C52 . . . . -123.0(2) ?
N5 C54 C55 C56 . . . . -176.1(3) ?
N5 C54 C59 C42 . . . . -2.0(3) ?
N5 C54 C59 C58 . . . . 174.4(3) ?
N6 C50 C51 C47 . . . . -178.6(3) ?
C34 C35 C36 C37 . . . . 87.9(5) ?
C34 C35 C36 C63 . . . . -92.9(4) ?
C35 C36 C37 C38 . . . . 178.5(3) ?
C35 C36 C63 C64 . . . . -177.3(3) ?
C36 C37 C38 C39 . . . . -1.2(6) ?
C36 C63 C64 C39 . . . . -1.2(6) ?
C37 C36 C63 C64 . . . . 1.9(5) ?
C37 C38 C39 C40 . . . . -173.4(3) ?
C37 C38 C39 C64 . . . . 2.0(5) ?
C38 C39 C40 O8 . . . . 106.9(4) ?
C38 C39 C40 N5 . . . . -70.9(4) ?
C38 C39 C64 C63 . . . . -0.9(5) ?
C40 N5 C41 C42 . . . . 174.0(3) ?
C40 N5 C41 C53 . . . . -74.8(3) ?
C40 N5 C54 C55 . . . . 0.0(5) ?
C40 N5 C54 C59 . . . . -177.4(3) ?
C40 C39 C64 C63 . . . . 174.3(3) ?
C41 N5 C40 O8 . . . . 161.4(3) ?
C41 N5 C40 C39 . . . . -20.8(4) ?
C41 N5 C54 C55 . . . . -173.2(3) ?
C41 N5 C54 C59 . . . . 9.4(3) ?
C41 C42 C43 C44 . . . . 100.2(2) ?
C41 C42 C43 C48 . . . . -140.9(2) ?
C41 C42 C43 C52 . . . . -20.3(2) ?
C41 C42 C59 C54 . . . . -5.7(3) ?
C41 C42 C59 C58 . . . . 178.4(3) ?
C42 C41 C53 C52 . . . . -10.3(3) ?
C42 C43 C44 C45 . . . . -56.3(4) ?
C42 C43 C44 C50 . . . . 123.5(3) ?
C42 C43 C48 O5 . . . . 60.4(4) ?
C42 C43 C48 N6 . . . . -121.0(3) ?
C42 C43 C52 C53 . . . . 15.0(3) ?
C42 C43 C52 C65 . . . . -167.9(2) ?
C43 C42 C59 C54 . . . . -123.2(3) ?
C43 C42 C59 C58 . . . . 60.9(4) ?
C43 C44 C45 C46 . . . . 179.0(3) ?
C43 C44 C50 N6 . . . . -0.1(3) ?
C43 C44 C50 C51 . . . . 179.7(3) ?
C43 C52 C53 C41 . . . . -3.2(3) ?
C43 C52 C65 O9 . . . . 1.0(4) ?
C43 C52 C65 O10 . . . . 179.9(2) ?
C44 C43 C48 O5 . . . . -173.3(3) ?
C44 C43 C48 N6 . . . . 5.3(3) ?
C44 C43 C52 C53 . . . . -108.4(3) ?
C44 C43 C52 C65 . . . . 68.7(3) ?
C44 C45 C46 Cl2 . . . . -178.3(3) ?
C44 C45 C46 C47 . . . . 0.9(6) ?
C44 C50 C51 C47 . . . . 1.7(5) ?
C45 C44 C50 N6 . . . . 179.7(3) ?
C45 C44 C50 C51 . . . . -0.6(5) ?
C45 C46 C47 C51 . . . . 0.3(7) ?
C46 C47 C51 C50 . . . . -1.6(6) ?
C48 N6 C50 C44 . . . . 3.8(4) ?
C48 N6 C50 C51 . . . . -175.9(3) ?
C48 C43 C44 C45 . . . . 177.1(3) ?
C48 C43 C44 C50 . . . . -3.1(3) ?
C48 C43 C52 C53 . . . . 138.8(2) ?
C48 C43 C52 C65 . . . . -44.1(3) ?
C49 N6 C48 O5 . . . . 5.1(5) ?
C49 N6 C48 C43 . . . . -173.5(3) ?
C49 N6 C50 C44 . . . . 171.3(3) ?
C49 N6 C50 C51 . . . . -8.4(5) ?
C50 N6 C48 O5 . . . . 172.8(3) ?
C50 N6 C48 C43 . . . . -5.8(3) ?
C50 C44 C45 C46 . . . . -0.7(5) ?
C52 C43 C44 C45 . . . . 58.2(4) ?
C52 C43 C44 C50 . . . . -122.0(2) ?
C52 C43 C48 O5 . . . . -54.3(4) ?
C52 C43 C48 N6 . . . . 124.3(2) ?
C53 C41 C42 N3 . . . . 138.7(2) ?
C53 C41 C42 C43 . . . . 19.1(3) ?
C53 C41 C42 C59 . . . . -106.8(2) ?
C53 C52 C65 O9 . . . . 177.7(3) ?
C53 C52 C65 O10 . . . . -3.4(4) ?
C54 N5 C40 O8 . . . . -10.9(5) ?
C54 N5 C40 C39 . . . . 166.9(3) ?
C54 N5 C41 C42 . . . . -12.6(3) ?
C54 N5 C41 C53 . . . . 98.7(3) ?
C54 C55 C56 C57 . . . . 1.5(6) ?
C55 C54 C59 C42 . . . . -179.6(3) ?
C55 C54 C59 C58 . . . . -3.3(5) ?
C55 C56 C57 C58 . . . . -1.9(6) ?
C56 C57 C58 C59 . . . . -0.2(5) ?
C57 C58 C59 C42 . . . . 178.3(3) ?
C57 C58 C59 C54 . . . . 2.8(5) ?
C59 C42 C43 C44 . . . . -143.9(2) ?
C59 C42 C43 C48 . . . . -25.1(3) ?
C59 C42 C43 C52 . . . . 95.6(3) ?
C59 C54 C55 C56 . . . . 1.1(5) ?
C61 C35 C36 C37 . . . . -31.6(4) ?
C61 C35 C36 C63 . . . . 147.6(4) ?
C62 C35 C36 C37 . . . . -152.4(4) ?
C62 C35 C36 C63 . . . . 26.8(5) ?
C63 C36 C37 C38 . . . . -0.8(5) ?
C64 C39 C40 O8 . . . . -68.2(4) ?
C64 C39 C40 N5 . . . . 113.9(3) ?
C65 C52 C53 C41 . . . . 179.9(2) ?
C66 O10 C65 O9 . . . . 3.0(5) ?
C66 O10 C65 C52 . . . . -175.9(3) ?

