# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_P-1b
_database_code_depnum_ccdc_archive 'CCDC 2106433'
loop_
_audit_author_name
_audit_author_address
'Olga Anhalt'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2021-08-30 deposited with the CCDC.	2021-10-07 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         'C56 H42 N2 O4, 0.68(C H Cl3)'
_chemical_formula_sum            'C56.68 H42.68 Cl2.04 N2 O4'
_chemical_formula_weight         888.08

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      hexagonal
_space_group_IT_number           179
_space_group_name_H-M_alt        'P 65 2 2'
_space_group_name_Hall           'P 65 2 (0 0 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'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+1/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+5/6'

_cell_length_a                   19.1064(9)
_cell_length_b                   19.1064(9)
_cell_length_c                   44.020(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13916.8(15)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9658
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      71.87

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             5561.3
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.674
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6523
_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            112507
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.670
_diffrn_reflns_theta_max         72.141
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9153
_reflns_number_gt                8869
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.725
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_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    SHELXD
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0463P)²+6.2684P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3523 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.055(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9153
_refine_ls_number_parameters     806
_refine_ls_number_restraints     191
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.122
_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
N1 N 0.15154(16) 0.27749(15) 0.05262(6) 0.0384(6) Uani 1 1 d . . . . .
N2 N 0.5814(2) 0.44713(17) 0.21117(6) 0.0511(7) Uani 1 1 d D . . . .
O1 O 0.08819(14) 0.28055(14) 0.09581(6) 0.0503(6) Uani 1 1 d . . . . .
O2 O 0.21443(15) 0.27593(14) 0.00892(5) 0.0476(6) Uani 1 1 d . . . . .
O3 O 0.67453(18) 0.58159(15) 0.20871(5) 0.0590(7) Uani 1 1 d . . . . .
O4 O 0.49544(19) 0.31178(14) 0.21365(5) 0.0587(7) Uani 1 1 d . . . . .
C1 C 0.14808(18) 0.31367(19) 0.07952(8) 0.0403(7) Uani 1 1 d . . . . .
C2 C 0.22077(17) 0.39081(17) 0.08786(7) 0.0337(6) Uani 1 1 d . . . . .
C3 C 0.22455(18) 0.42625(17) 0.11526(7) 0.0360(6) Uani 1 1 d . . . . .
H3 H 0.178141 0.403440 0.127963 0.043 Uiso 1 1 calc R U . . .
C4 C 0.29575(18) 0.49605(17) 0.12523(7) 0.0342(6) Uani 1 1 d . . . . .
C5 C 0.36354(17) 0.53069(17) 0.10605(7) 0.0315(6) Uani 1 1 d . . . . .
C6 C 0.44732(17) 0.59046(16) 0.11480(6) 0.0310(6) Uani 1 1 d . . . . .
C7 C 0.48312(18) 0.59447(17) 0.14321(6) 0.0325(6) Uani 1 1 d . . . . .
C8 C 0.56221(18) 0.65820(18) 0.14891(7) 0.0341(6) Uani 1 1 d . . . . .
H8 H 0.587086 0.659243 0.167722 0.041 Uiso 1 1 calc R U . . .
C9 C 0.35290(17) 0.50464(17) 0.07505(6) 0.0311(6) Uani 1 1 d . . . . .
C10 C 0.28508(17) 0.42995(17) 0.06696(6) 0.0321(6) Uani 1 1 d . . . . .
C11 C 0.28105(18) 0.39537(18) 0.03847(7) 0.0342(6) Uani 1 1 d . . . . .
C12 C 0.21464(19) 0.31242(19) 0.03158(7) 0.0389(7) Uani 1 1 d . . . . .
C13 C 0.29050(18) 0.52791(19) 0.15554(7) 0.0394(7) Uani 1 1 d . . . . .
C14 C 0.2457(2) 0.4747(2) 0.17870(8) 0.0435(7) Uani 1 1 d . . . . .
H14 H 0.223505 0.418282 0.175734 0.052 Uiso 1 1 calc R U . . .
C15 C 0.2327(2) 0.5026(2) 0.20608(9) 0.0546(9) Uani 1 1 d . . . . .
H15 H 0.201846 0.465261 0.221596 0.065 Uiso 1 1 calc R U . . .
C16 C 0.2647(3) 0.5843(2) 0.21079(10) 0.0674(12) Uani 1 1 d . . . . .
H16 H 0.255449 0.603654 0.229378 0.081 Uiso 1 1 calc R U . . .
C17 C 0.3105(3) 0.6380(2) 0.18794(10) 0.0644(12) Uani 1 1 d . . . . .
H17 H 0.333408 0.694440 0.191161 0.077 Uiso 1 1 calc R U . . .
C18 C 0.3233(2) 0.6104(2) 0.16052(9) 0.0489(9) Uani 1 1 d . . . . .
H18 H 0.354539 0.647905 0.145101 0.059 Uiso 1 1 calc R U . . .
C19 C 0.44497(18) 0.53246(18) 0.16750(7) 0.0350(6) Uani 1 1 d . . . . .
C20 C 0.40982(18) 0.45021(19) 0.16085(7) 0.0355(6) Uani 1 1 d . . . . .
H20 H 0.409226 0.433565 0.140470 0.043 Uiso 1 1 calc R U . . .
C21 C 0.37580(19) 0.39256(19) 0.18357(7) 0.0401(7) Uani 1 1 d . . . . .
H21 H 0.351650 0.336821 0.178646 0.048 Uiso 1 1 calc R U . . .
C22 C 0.3769(2) 0.4159(2) 0.21342(8) 0.0494(8) Uani 1 1 d . . . . .
H22 H 0.352822 0.376394 0.228968 0.059 Uiso 1 1 calc R U . . .
C23 C 0.4133(2) 0.4974(2) 0.22044(7) 0.0503(9) Uani 1 1 d . . . . .
H23 H 0.415232 0.513728 0.240943 0.060 Uiso 1 1 calc R U . . .
C24 C 0.4470(2) 0.5552(2) 0.19774(7) 0.0448(8) Uani 1 1 d . . . . .
H24 H 0.471803 0.610829 0.202844 0.054 Uiso 1 1 calc R U . . .
C25 C 0.0845(2) 0.19479(18) 0.04629(8) 0.0424(7) Uani 1 1 d D . . . .
H25A H 0.070642 0.162866 0.065292 0.051 Uiso 0.658(10) 1 calc R U P A 1
H25B H 0.103394 0.168912 0.031434 0.051 Uiso 0.658(10) 1 calc R U P A 1
H25C H 0.057310 0.168558 0.065555 0.051 Uiso 0.342(10) 1 calc R U P A 2
H25D H 0.106427 0.162343 0.037158 0.051 Uiso 0.342(10) 1 calc R U P A 2
C26A C 0.0083(5) 0.1916(6) 0.0339(2) 0.049(3) Uani 0.658(10) 1 d D . P A 1
H26A H 0.019988 0.217966 0.013685 0.058 Uiso 0.658(10) 1 calc R U P A 1
H26B H -0.008236 0.221745 0.047619 0.058 Uiso 0.658(10) 1 calc R U P A 1
C27A C -0.0610(4) 0.1043(4) 0.0310(2) 0.055(2) Uani 0.658(10) 1 d D . P A 1
H27A H -0.045268 0.075038 0.016410 0.066 Uiso 0.658(10) 1 calc R U P A 1
H27B H -0.070481 0.077185 0.050927 0.066 Uiso 0.658(10) 1 calc R U P A 1
C28A C -0.1387(4) 0.0997(4) 0.02017(18) 0.070(2) Uani 0.658(10) 1 d D . P A 1
H28A H -0.128863 0.128915 0.000928 0.105 Uiso 0.658(10) 1 calc R U P A 1
H28B H -0.157232 0.124107 0.035445 0.105 Uiso 0.658(10) 1 calc R U P A 1
H28C H -0.180219 0.042962 0.017194 0.105 Uiso 0.658(10) 1 calc R U P A 1
C26B C 0.0232(9) 0.1972(9) 0.0245(4) 0.040(4) Uani 0.342(10) 1 d D . P A 2
H26C H -0.000707 0.227070 0.034335 0.048 Uiso 0.342(10) 1 calc R U P A 2
H26D H 0.051673 0.227138 0.005971 0.048 Uiso 0.342(10) 1 calc R U P A 2
C27B C -0.0446(8) 0.1131(7) 0.0156(3) 0.050(4) Uani 0.342(10) 1 d D . P A 2
H27C H -0.081709 0.118875 0.001424 0.060 Uiso 0.342(10) 1 calc R U P A 2
H27D H -0.020864 0.084714 0.004558 0.060 Uiso 0.342(10) 1 calc R U P A 2
C28B C -0.0934(9) 0.0611(10) 0.0425(3) 0.087(6) Uani 0.342(10) 1 d D . P A 2
H28D H -0.138756 0.010322 0.035012 0.130 Uiso 0.342(10) 1 calc R U P A 2
H28E H -0.114150 0.090286 0.054343 0.130 Uiso 0.342(10) 1 calc R U P A 2
H28F H -0.058612 0.049522 0.055359 0.130 Uiso 0.342(10) 1 calc R U P A 2
C29 C 0.6316(2) 0.5186(2) 0.19530(8) 0.0469(8) Uani 1 1 d . . . . .
C30 C 0.62910(19) 0.51304(18) 0.16177(7) 0.0366(6) Uani 1 1 d . . . . .
C31 C 0.67691(18) 0.58093(18) 0.14463(7) 0.0354(6) Uani 1 1 d . . . . .
H31 H 0.708577 0.631378 0.154544 0.042 Uiso 1 1 calc R U . . .
C32 C 0.67982(18) 0.57707(18) 0.11265(7) 0.0335(6) Uani 1 1 d . . . . .
C33 C 0.57694(18) 0.43871(18) 0.14740(7) 0.0335(6) Uani 1 1 d . . . . .
C34 C 0.57332(17) 0.43524(18) 0.11524(6) 0.0324(6) Uani 1 1 d . . . . .
C35 C 0.51444(17) 0.36230(18) 0.10098(7) 0.0319(6) Uani 1 1 d . . . . .
C36 C 0.49710(18) 0.36841(17) 0.06865(6) 0.0324(6) Uani 1 1 d . . . . .
C37 C 0.47932(17) 0.29059(18) 0.11775(7) 0.0337(6) Uani 1 1 d . . . . .
C38 C 0.48643(19) 0.29524(18) 0.14976(7) 0.0363(6) Uani 1 1 d . . . . .
H38 H 0.460375 0.246943 0.161394 0.044 Uiso 1 1 calc R U . . .
C39 C 0.53034(19) 0.36830(18) 0.16443(7) 0.0358(6) Uani 1 1 d . . . . .
C40 C 0.5334(2) 0.3715(2) 0.19799(7) 0.0450(8) Uani 1 1 d . . . . .
C41 C 0.73357(18) 0.65410(18) 0.09647(7) 0.0340(6) Uani 1 1 d . . . . .
C42 C 0.81123(19) 0.70813(19) 0.10746(7) 0.0388(7) Uani 1 1 d . . . . .
H42 H 0.829835 0.695771 0.125583 0.047 Uiso 1 1 calc R U . . .
C43 C 0.8609(2) 0.77921(19) 0.09212(7) 0.0430(7) Uani 1 1 d . . . . .
H43 H 0.913662 0.814903 0.099593 0.052 Uiso 1 1 calc R U . . .
C44 C 0.8342(2) 0.7987(2) 0.06595(8) 0.0440(8) Uani 1 1 d . . . . .
H44 H 0.868713 0.847304 0.055349 0.053 Uiso 1 1 calc R U . . .
C45 C 0.7570(2) 0.7470(2) 0.05530(7) 0.0412(7) Uani 1 1 d . . . . .
H45 H 0.738179 0.760555 0.037519 0.049 Uiso 1 1 calc R U . . .
C46 C 0.70715(19) 0.67561(18) 0.07049(6) 0.0345(6) Uani 1 1 d . . . . .
H46 H 0.654095 0.640748 0.063073 0.041 Uiso 1 1 calc R U . . .
C47 C 0.43996(18) 0.20959(17) 0.10345(7) 0.0343(6) Uani 1 1 d . . . . .
C48 C 0.47440(19) 0.19620(19) 0.07769(7) 0.0376(6) Uani 1 1 d . . . . .
H48 H 0.521279 0.239909 0.068871 0.045 Uiso 1 1 calc R U . . .
C49 C 0.4411(2) 0.1201(2) 0.06489(8) 0.0441(7) Uani 1 1 d . . . . .
H49 H 0.464752 0.111756 0.047287 0.053 Uiso 1 1 calc R U . . .
C50 C 0.3726(2) 0.0555(2) 0.07787(8) 0.0467(8) Uani 1 1 d . . . . .
H50 H 0.349597 0.003111 0.069109 0.056 Uiso 1 1 calc R U . . .
C51 C 0.3383(2) 0.06778(19) 0.10351(8) 0.0431(7) Uani 1 1 d . . . . .
H51 H 0.291815 0.023816 0.112418 0.052 Uiso 1 1 calc R U . . .
C52 C 0.37170(19) 0.14416(19) 0.11621(7) 0.0378(7) Uani 1 1 d . . . . .
H52 H 0.347828 0.152130 0.133831 0.045 Uiso 1 1 calc R U . . .
C53B C 0.5626(10) 0.4568(13) 0.24356(19) 0.043(3) Uani 0.345(9) 1 d D . P B 1
H53C H 0.510846 0.410043 0.250284 0.052 Uiso 0.345(9) 1 calc R U P B 1
H53D H 0.560267 0.507028 0.246316 0.052 Uiso 0.345(9) 1 calc R U P B 1
C54B C 0.6346(8) 0.4609(9) 0.2607(2) 0.042(3) Uani 0.345(9) 1 d D . P B 1
H54C H 0.685660 0.505034 0.252192 0.050 Uiso 0.345(9) 1 calc R U P B 1
H54D H 0.634575 0.409435 0.257931 0.050 Uiso 0.345(9) 1 calc R U P B 1
C55B C 0.6294(6) 0.4759(6) 0.29478(18) 0.041(3) Uani 0.345(9) 1 d D . P B 1
H55C H 0.617067 0.520147 0.297322 0.049 Uiso 0.345(9) 1 calc R U P B 1
H55D H 0.585081 0.426575 0.304204 0.049 Uiso 0.345(9) 1 calc R U P B 1
C56B C 0.7097(6) 0.4988(8) 0.3108(2) 0.058(3) Uani 0.345(9) 1 d D . P B 1
H56D H 0.705321 0.508155 0.332421 0.086 Uiso 0.345(9) 1 calc R U P B 1
H56E H 0.721419 0.454680 0.308505 0.086 Uiso 0.345(9) 1 calc R U P B 1
H56F H 0.753356 0.548108 0.301634 0.086 Uiso 0.345(9) 1 calc R U P B 1
C53C C 0.5838(16) 0.454(2) 0.2452(2) 0.041(5) Uani 0.304(9) 1 d D . P B 2
H53E H 0.532882 0.410865 0.254163 0.049 Uiso 0.304(9) 1 calc R U P B 2
H53F H 0.590747 0.507113 0.251412 0.049 Uiso 0.304(9) 1 calc R U P B 2
C54C C 0.6549(9) 0.4462(9) 0.2559(3) 0.044(3) Uani 0.304(9) 1 d D . P B 2
H54E H 0.705378 0.488746 0.246418 0.052 Uiso 0.304(9) 1 calc R U P B 2
H54F H 0.647219 0.392867 0.249843 0.052 Uiso 0.304(9) 1 calc R U P B 2
C55C C 0.6606(9) 0.4546(7) 0.2902(2) 0.052(3) Uani 0.304(9) 1 d D . P B 2
H55E H 0.698587 0.437551 0.297716 0.063 Uiso 0.304(9) 1 calc R U P B 2
H55F H 0.606866 0.417895 0.299071 0.063 Uiso 0.304(9) 1 calc R U P B 2
C56C C 0.6890(11) 0.5403(8) 0.3010(3) 0.069(5) Uani 0.304(9) 1 d D . P B 2
H56G H 0.691455 0.541932 0.323252 0.103 Uiso 0.304(9) 1 calc R U P B 2
H56H H 0.742767 0.576904 0.292702 0.103 Uiso 0.304(9) 1 calc R U P B 2
H56I H 0.650983 0.557235 0.294058 0.103 Uiso 0.304(9) 1 calc R U P B 2
C53A C 0.5988(10) 0.4453(13) 0.24496(18) 0.041(3) Uani 0.351(5) 1 d D . P B -3
H53A H 0.651307 0.493156 0.250244 0.049 Uiso 0.351(5) 1 calc R U P B -3
H53B H 0.601837 0.396208 0.249605 0.049 Uiso 0.351(5) 1 calc R U P B -3
C54A C 0.5309(6) 0.4454(6) 0.26370(18) 0.044(2) Uani 0.351(5) 1 d D . P B -3
H54A H 0.524695 0.491331 0.256910 0.053 Uiso 0.351(5) 1 calc R U P B -3
H54B H 0.479742 0.395131 0.259095 0.053 Uiso 0.351(5) 1 calc R U P B -3
C55A C 0.5430(7) 0.4513(7) 0.29829(19) 0.053(3) Uani 0.351(5) 1 d D . P B -3
H55A H 0.592134 0.503052 0.303372 0.064 Uiso 0.351(5) 1 calc R U P B -3
H55B H 0.551307 0.406783 0.305353 0.064 Uiso 0.351(5) 1 calc R U P B -3
C56A C 0.4698(11) 0.4466(14) 0.3149(4) 0.088(6) Uani 0.351(5) 1 d D . P B -3
H56A H 0.479520 0.450542 0.336880 0.131 Uiso 0.351(5) 1 calc R U P B -3
H56B H 0.462093 0.491168 0.308242 0.131 Uiso 0.351(5) 1 calc R U P B -3
H56C H 0.421294 0.394964 0.310221 0.131 Uiso 0.351(5) 1 calc R U P B -3
C57 C 0.8589(15) 0.7133(12) 0.2014(4) 0.064(5) Uani 0.249(6) 1 d D . P C -1
H57 H 0.801305 0.696164 0.196798 0.076 Uiso 0.249(6) 1 calc R U P C -1
Cl1 Cl 0.8643(11) 0.7053(9) 0.2407(3) 0.186(10) Uani 0.249(6) 1 d D . P C -1
Cl2 Cl 0.8800(5) 0.6509(7) 0.18150(14) 0.104(3) Uani 0.249(6) 1 d D . P C -1
Cl3 Cl 0.9148(5) 0.8139(5) 0.1911(3) 0.129(4) Uani 0.249(6) 1 d D . P C -1
C58 C 0.857(2) 0.7336(17) 0.2069(6) 0.064(5) Uani 0.165(6) 1 d D . P D -2
H58 H 0.800771 0.704980 0.198413 0.076 Uiso 0.165(6) 1 calc R U P D -2
Cl4 Cl 0.9229(6) 0.7250(9) 0.1824(2) 0.085(4) Uani 0.165(6) 1 d D . P D -2
Cl5 Cl 0.8905(10) 0.8373(9) 0.2120(5) 0.193(11) Uani 0.165(6) 1 d D . P D -2
Cl6 Cl 0.8596(8) 0.6931(7) 0.2424(3) 0.065(3) Uani 0.165(6) 1 d D . P D -2
C60 C 0.916(3) 0.836(2) 0.1705(8) 0.128(18) Uani 0.134(4) 1 d D U P E -3
H60 H 0.865485 0.818144 0.158402 0.153 Uiso 0.134(4) 1 calc R U P E -3
Cl10 Cl 0.942(2) 0.762(2) 0.1790(7) 0.225(13) Uani 0.134(4) 1 d D U P E -3
Cl11 Cl 0.9213(14) 0.8774(18) 0.2064(6) 0.191(10) Uani 0.134(4) 1 d D U P E -3
Cl12 Cl 1.0091(19) 0.9122(17) 0.1547(4) 0.219(11) Uani 0.134(4) 1 d D U P E -3
C59 C 0.3941(12) 0.4228(12) 0.3286(4) 0.042(6) Uani 0.132(2) 1 d D . P F -1
H59 H 0.372376 0.460409 0.325817 0.050 Uiso 0.132(2) 1 calc R U P F -1
Cl7 Cl 0.3482(6) 0.3435(6) 0.3023(3) 0.056(3) Uani 0.132(2) 1 d D . P F -1
Cl8 Cl 0.3732(9) 0.3839(7) 0.3654(2) 0.079(4) Uani 0.132(2) 1 d D . P F -1
Cl9 Cl 0.4987(6) 0.4756(9) 0.3225(3) 0.092(4) Uani 0.132(2) 1 d D . P F -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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.389(4) . ?
N1 C12 1.397(4) . ?
N1 C25 1.480(4) . ?
N2 C40 1.393(4) . ?
N2 C29 1.401(4) . ?
N2 C53C 1.504(9) . ?
N2 C53B 1.505(9) . ?
N2 C53A 1.528(9) . ?
O1 C1 1.225(4) . ?
O2 C12 1.216(4) . ?
O3 C29 1.218(4) . ?
O4 C40 1.215(4) . ?
C1 C2 1.480(4) . ?
C2 C3 1.367(4) . ?
C2 C10 1.413(4) . ?
C3 C4 1.417(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(4) . ?
C4 C13 1.491(4) . ?
C5 C9 1.432(4) . ?
C5 C6 1.479(4) . ?
C6 C7 1.409(4) . ?
C6 C9 1.436(4) 10_665 ?
C7 C8 1.410(4) . ?
C7 C19 1.488(4) . ?
C8 C11 1.376(4) 10_665 ?
C8 H8 0.9500 . ?
C9 C10 1.412(4) . ?
C10 C11 1.402(4) . ?
C11 C12 1.484(4) . ?
C13 C14 1.391(4) . ?
C13 C18 1.392(5) . ?
C14 C15 1.389(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.394(4) . ?
C19 C20 1.397(4) . ?
C20 C21 1.386(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26A 1.529(7) . ?
C25 C26B 1.532(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C26A C27A 1.530(8) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C28A 1.519(7) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C26B C27B 1.529(10) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28B 1.527(11) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29 C30 1.479(4) . ?
C30 C31 1.379(4) . ?
C30 C33 1.412(4) . ?
C31 C32 1.412(4) . ?
C31 H31 0.9500 . ?
C32 C36 1.402(4) 10_665 ?
C32 C41 1.489(4) . ?
C33 C39 1.402(4) . ?
C33 C34 1.417(4) . ?
C34 C35 1.426(4) . ?
C34 C36 1.430(4) 10_665 ?
C35 C37 1.398(4) . ?
C35 C36 1.479(4) . ?
C37 C38 1.414(4) . ?
C37 C47 1.481(4) . ?
C38 C39 1.378(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.479(4) . ?
C41 C46 1.393(4) . ?
C41 C42 1.403(4) . ?
C42 C43 1.383(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.396(4) . ?
C47 C48 1.397(4) . ?
C48 C49 1.383(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.395(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.383(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.385(5) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53B C54B 1.535(11) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B C55B 1.542(10) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C55B C56B 1.540(11) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
C53C C54C 1.516(13) . ?
C53C H53E 0.9900 . ?
C53C H53F 0.9900 . ?
C54C C55C 1.517(12) . ?
C54C H54E 0.9900 . ?
C54C H54F 0.9900 . ?
C55C C56C 1.521(13) . ?
C55C H55E 0.9900 . ?
C55C H55F 0.9900 . ?
C56C H56G 0.9800 . ?
C56C H56H 0.9800 . ?
C56C H56I 0.9800 . ?
C53A C54A 1.537(12) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C54A C55A 1.535(10) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C55A C56A 1.541(13) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C57 Cl2 1.683(17) . ?
C57 Cl3 1.729(19) . ?
C57 Cl1 1.746(19) . ?
C57 H57 1.0000 . ?
C58 Cl4 1.73(2) . ?
C58 Cl6 1.76(2) . ?
C58 Cl5 1.77(2) . ?
C58 H58 1.0000 . ?
C60 Cl11 1.75(3) . ?
C60 Cl10 1.75(3) . ?
C60 Cl12 1.79(3) . ?
C60 H60 1.0000 . ?
C59 Cl8 1.745(19) . ?
C59 Cl9 1.751(19) . ?
C59 Cl7 1.755(19) . ?
C59 H59 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
C1 N1 C12 124.9(3) . . ?
C1 N1 C25 117.4(3) . . ?
C12 N1 C25 117.7(3) . . ?
C40 N2 C29 125.3(3) . . ?
C40 N2 C53C 118.9(14) . . ?
C29 N2 C53C 115.8(14) . . ?
C40 N2 C53B 116.6(9) . . ?
C29 N2 C53B 116.2(9) . . ?
C40 N2 C53A 114.8(9) . . ?
C29 N2 C53A 117.2(9) . . ?
O1 C1 N1 120.4(3) . . ?
O1 C1 C2 122.6(3) . . ?
N1 C1 C2 116.9(3) . . ?
C3 C2 C10 119.7(3) . . ?
C3 C2 C1 120.2(3) . . ?
C10 C2 C1 120.0(3) . . ?
C2 C3 C4 121.8(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 C13 125.5(3) . . ?
C3 C4 C13 115.6(3) . . ?
C4 C5 C9 118.2(3) . . ?
C4 C5 C6 126.5(3) . . ?
C9 C5 C6 115.3(3) . . ?
C7 C6 C9 118.7(3) . 10_665 ?
C7 C6 C5 125.6(3) . . ?
C9 C6 C5 115.7(3) 10_665 . ?
C6 C7 C8 119.1(3) . . ?
C6 C7 C19 124.3(3) . . ?
C8 C7 C19 116.5(3) . . ?
C11 C8 C7 122.4(3) 10_665 . ?
C11 C8 H8 118.8 10_665 . ?
C7 C8 H8 118.8 . . ?
C10 C9 C5 119.4(3) . . ?
C10 C9 C6 119.0(3) . 10_665 ?
C5 C9 C6 121.6(3) . 10_665 ?
C11 C10 C9 120.6(3) . . ?
C11 C10 C2 120.3(3) . . ?
C9 C10 C2 119.1(3) . . ?
C8 C11 C10 118.9(3) 10_665 . ?
C8 C11 C12 120.8(3) 10_665 . ?
C10 C11 C12 120.1(3) . . ?
O2 C12 N1 121.0(3) . . ?
O2 C12 C11 122.4(3) . . ?
N1 C12 C11 116.6(3) . . ?
C14 C13 C18 118.4(3) . . ?
C14 C13 C4 120.0(3) . . ?
C18 C13 C4 121.3(3) . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.1(4) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C13 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C24 C19 C20 118.2(3) . . ?
C24 C19 C7 120.8(3) . . ?
C20 C19 C7 120.9(3) . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 119.5(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C19 120.7(3) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
N1 C25 C26A 114.1(4) . . ?
N1 C25 C26B 110.6(6) . . ?
N1 C25 H25A 108.7 . . ?
C26A C25 H25A 108.7 . . ?
N1 C25 H25B 108.7 . . ?
C26A C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
N1 C25 H25C 109.5 . . ?
C26B C25 H25C 109.5 . . ?
N1 C25 H25D 109.5 . . ?
C26B C25 H25D 109.5 . . ?
H25C C25 H25D 108.1 . . ?
C25 C26A C27A 111.1(6) . . ?
C25 C26A H26A 109.4 . . ?
C27A C26A H26A 109.4 . . ?
C25 C26A H26B 109.4 . . ?
C27A C26A H26B 109.4 . . ?
H26A C26A H26B 108.0 . . ?
C28A C27A C26A 112.1(6) . . ?
C28A C27A H27A 109.2 . . ?
C26A C27A H27A 109.2 . . ?
C28A C27A H27B 109.2 . . ?
C26A C27A H27B 109.2 . . ?
H27A C27A H27B 107.9 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27B C26B C25 112.9(10) . . ?
C27B C26B H26C 109.0 . . ?
C25 C26B H26C 109.0 . . ?
C27B C26B H26D 109.0 . . ?
C25 C26B H26D 109.0 . . ?
H26C C26B H26D 107.8 . . ?
C28B C27B C26B 113.8(12) . . ?
C28B C27B H27C 108.8 . . ?
C26B C27B H27C 108.8 . . ?
C28B C27B H27D 108.8 . . ?
C26B C27B H27D 108.8 . . ?
H27C C27B H27D 107.7 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
O3 C29 N2 121.1(3) . . ?
O3 C29 C30 122.4(3) . . ?
N2 C29 C30 116.5(3) . . ?
C31 C30 C33 120.2(3) . . ?
C31 C30 C29 119.8(3) . . ?
C33 C30 C29 120.0(3) . . ?
C30 C31 C32 121.4(3) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C36 C32 C31 119.2(3) 10_665 . ?
C36 C32 C41 124.0(3) 10_665 . ?
C31 C32 C41 116.8(3) . . ?
C39 C33 C30 121.0(3) . . ?
C39 C33 C34 119.8(3) . . ?
C30 C33 C34 119.2(3) . . ?
C33 C34 C35 118.8(3) . . ?
C33 C34 C36 119.3(3) . 10_665 ?
C35 C34 C36 121.8(3) . 10_665 ?
C37 C35 C34 118.9(3) . . ?
C37 C35 C36 124.7(3) . . ?
C34 C35 C36 116.4(3) . . ?
C32 C36 C34 119.4(3) 10_665 10_665 ?
C32 C36 C35 125.6(3) 10_665 . ?
C34 C36 C35 114.9(3) 10_665 . ?
C35 C37 C38 118.7(3) . . ?
C35 C37 C47 123.0(3) . . ?
C38 C37 C47 118.2(3) . . ?
C39 C38 C37 121.4(3) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C33 119.6(3) . . ?
C38 C39 C40 120.1(3) . . ?
C33 C39 C40 120.1(3) . . ?
O4 C40 N2 120.8(3) . . ?
O4 C40 C39 122.4(3) . . ?
N2 C40 C39 116.8(3) . . ?
C46 C41 C42 118.2(3) . . ?
C46 C41 C32 120.8(3) . . ?
C42 C41 C32 121.0(3) . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 120.4(3) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C45 C44 C43 119.6(3) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.2(3) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 121.0(3) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
C52 C47 C48 118.5(3) . . ?
C52 C47 C37 121.6(3) . . ?
C48 C47 C37 119.8(3) . . ?
C49 C48 C47 120.8(3) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C48 C49 C50 119.9(3) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 119.9(3) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 120.1(3) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C47 120.9(3) . . ?
C51 C52 H52 119.6 . . ?
C47 C52 H52 119.6 . . ?
N2 C53B C54B 102.0(8) . . ?
N2 C53B H53C 111.4 . . ?
C54B C53B H53C 111.4 . . ?
N2 C53B H53D 111.4 . . ?
C54B C53B H53D 111.4 . . ?
H53C C53B H53D 109.2 . . ?
C53B C54B C55B 110.3(9) . . ?
C53B C54B H54C 109.6 . . ?
C55B C54B H54C 109.6 . . ?
C53B C54B H54D 109.6 . . ?
C55B C54B H54D 109.6 . . ?
H54C C54B H54D 108.1 . . ?
C56B C55B C54B 110.6(9) . . ?
C56B C55B H55C 109.5 . . ?
C54B C55B H55C 109.5 . . ?
C56B C55B H55D 109.5 . . ?
C54B C55B H55D 109.5 . . ?
H55C C55B H55D 108.1 . . ?
C55B C56B H56D 109.5 . . ?
C55B C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C55B C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
N2 C53C C54C 106.7(10) . . ?
N2 C53C H53E 110.4 . . ?
C54C C53C H53E 110.4 . . ?
N2 C53C H53F 110.4 . . ?
C54C C53C H53F 110.4 . . ?
H53E C53C H53F 108.6 . . ?
C53C C54C C55C 108.5(10) . . ?
C53C C54C H54E 110.0 . . ?
C55C C54C H54E 110.0 . . ?
C53C C54C H54F 110.0 . . ?
C55C C54C H54F 110.0 . . ?
H54E C54C H54F 108.4 . . ?
C54C C55C C56C 113.3(10) . . ?
C54C C55C H55E 108.9 . . ?
C56C C55C H55E 108.9 . . ?
C54C C55C H55F 108.9 . . ?
C56C C55C H55F 108.9 . . ?
H55E C55C H55F 107.7 . . ?
C55C C56C H56G 109.5 . . ?
C55C C56C H56H 109.5 . . ?
H56G C56C H56H 109.5 . . ?
C55C C56C H56I 109.5 . . ?
H56G C56C H56I 109.5 . . ?
H56H C56C H56I 109.5 . . ?
N2 C53A C54A 109.3(8) . . ?
N2 C53A H53A 109.8 . . ?
C54A C53A H53A 109.8 . . ?
N2 C53A H53B 109.8 . . ?
C54A C53A H53B 109.8 . . ?
H53A C53A H53B 108.3 . . ?
C55A C54A C53A 115.9(9) . . ?
C55A C54A H54A 108.3 . . ?
C53A C54A H54A 108.3 . . ?
C55A C54A H54B 108.3 . . ?
C53A C54A H54B 108.3 . . ?
H54A C54A H54B 107.4 . . ?
C54A C55A C56A 111.6(11) . . ?
C54A C55A H55A 109.3 . . ?
C56A C55A H55A 109.3 . . ?
C54A C55A H55B 109.3 . . ?
C56A C55A H55B 109.3 . . ?
H55A C55A H55B 108.0 . . ?
C55A C56A H56A 109.5 . . ?
C55A C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
C55A C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
Cl2 C57 Cl3 114.6(11) . . ?
Cl2 C57 Cl1 114.2(12) . . ?
Cl3 C57 Cl1 109.2(12) . . ?
Cl2 C57 H57 106.1 . . ?
Cl3 C57 H57 106.1 . . ?
Cl1 C57 H57 106.1 . . ?
Cl4 C58 Cl6 109.1(16) . . ?
Cl4 C58 Cl5 108.3(17) . . ?
Cl6 C58 Cl5 107.7(16) . . ?
Cl4 C58 H58 110.5 . . ?
Cl6 C58 H58 110.5 . . ?
Cl5 C58 H58 110.5 . . ?
Cl11 C60 Cl10 101(2) . . ?
Cl11 C60 Cl12 100(2) . . ?
Cl10 C60 Cl12 100(2) . . ?
Cl11 C60 H60 117.5 . . ?
Cl10 C60 H60 117.5 . . ?
Cl12 C60 H60 117.5 . . ?
Cl8 C59 Cl9 109.8(12) . . ?
Cl8 C59 Cl7 109.7(11) . . ?
Cl9 C59 Cl7 109.3(10) . . ?
Cl8 C59 H59 109.3 . . ?
Cl9 C59 H59 109.3 . . ?
Cl7 C59 H59 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N1 C1 O1 175.8(3) . . . . ?
C25 N1 C1 O1 -6.2(4) . . . . ?
C12 N1 C1 C2 -7.0(4) . . . . ?
C25 N1 C1 C2 171.0(3) . . . . ?
O1 C1 C2 C3 3.0(5) . . . . ?
N1 C1 C2 C3 -174.2(3) . . . . ?
O1 C1 C2 C10 -174.2(3) . . . . ?
N1 C1 C2 C10 8.6(4) . . . . ?
C10 C2 C3 C4 -8.7(4) . . . . ?
C1 C2 C3 C4 174.2(3) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C2 C3 C4 C13 179.8(3) . . . . ?
C3 C4 C5 C9 12.8(4) . . . . ?
C13 C4 C5 C9 -165.3(3) . . . . ?
C3 C4 C5 C6 -164.8(3) . . . . ?
C13 C4 C5 C6 17.1(5) . . . . ?
C4 C5 C6 C7 33.4(4) . . . . ?
C9 C5 C6 C7 -144.3(3) . . . . ?
C4 C5 C6 C9 -148.3(3) . . . 10_665 ?
C9 C5 C6 C9 34.1(3) . . . 10_665 ?
C9 C6 C7 C8 5.7(4) 10_665 . . . ?
C5 C6 C7 C8 -176.0(3) . . . . ?
C9 C6 C7 C19 -170.2(3) 10_665 . . . ?
C5 C6 C7 C19 8.0(5) . . . . ?
C6 C7 C8 C11 3.0(4) . . . 10_665 ?
C19 C7 C8 C11 179.3(3) . . . 10_665 ?
C4 C5 C9 C10 -20.2(4) . . . . ?
C6 C5 C9 C10 157.7(3) . . . . ?
C4 C5 C9 C6 159.7(3) . . . 10_665 ?
C6 C5 C9 C6 -22.4(3) . . . 10_665 ?
C5 C9 C10 C11 -167.3(3) . . . . ?
C6 C9 C10 C11 12.8(4) 10_665 . . . ?
C5 C9 C10 C2 13.3(4) . . . . ?
C6 C9 C10 C2 -166.6(3) 10_665 . . . ?
C3 C2 C10 C11 -178.3(3) . . . . ?
C1 C2 C10 C11 -1.1(4) . . . . ?
C3 C2 C10 C9 1.1(4) . . . . ?
C1 C2 C10 C9 178.2(3) . . . . ?
C9 C10 C11 C8 -4.2(4) . . . 10_665 ?
C2 C10 C11 C8 175.2(3) . . . 10_665 ?
C9 C10 C11 C12 172.4(3) . . . . ?
C2 C10 C11 C12 -8.3(4) . . . . ?
C1 N1 C12 O2 177.9(3) . . . . ?
C25 N1 C12 O2 -0.1(4) . . . . ?
C1 N1 C12 C11 -2.0(4) . . . . ?
C25 N1 C12 C11 180.0(3) . . . . ?
C8 C11 C12 O2 6.5(5) 10_665 . . . ?
C10 C11 C12 O2 -170.0(3) . . . . ?
C8 C11 C12 N1 -173.6(3) 10_665 . . . ?
C10 C11 C12 N1 9.9(4) . . . . ?
C5 C4 C13 C14 -145.4(3) . . . . ?
C3 C4 C13 C14 36.5(4) . . . . ?
C5 C4 C13 C18 40.7(5) . . . . ?
C3 C4 C13 C18 -137.4(3) . . . . ?
C18 C13 C14 C15 0.8(5) . . . . ?
C4 C13 C14 C15 -173.2(3) . . . . ?
C13 C14 C15 C16 -0.2(6) . . . . ?
C14 C15 C16 C17 -0.8(7) . . . . ?
C15 C16 C17 C18 1.0(8) . . . . ?
C16 C17 C18 C13 -0.4(7) . . . . ?
C14 C13 C18 C17 -0.6(6) . . . . ?
C4 C13 C18 C17 173.4(4) . . . . ?
C6 C7 C19 C24 -136.3(3) . . . . ?
C8 C7 C19 C24 47.6(4) . . . . ?
C6 C7 C19 C20 47.0(4) . . . . ?
C8 C7 C19 C20 -129.1(3) . . . . ?
C24 C19 C20 C21 1.8(5) . . . . ?
C7 C19 C20 C21 178.6(3) . . . . ?
C19 C20 C21 C22 -0.6(5) . . . . ?
C20 C21 C22 C23 -1.0(5) . . . . ?
C21 C22 C23 C24 1.3(6) . . . . ?
C22 C23 C24 C19 -0.1(6) . . . . ?
C20 C19 C24 C23 -1.5(5) . . . . ?
C7 C19 C24 C23 -178.3(3) . . . . ?
C1 N1 C25 C26A 79.7(6) . . . . ?
C12 N1 C25 C26A -102.1(6) . . . . ?
C1 N1 C25 C26B 98.9(9) . . . . ?
C12 N1 C25 C26B -83.0(9) . . . . ?
N1 C25 C26A C27A -174.2(6) . . . . ?
C25 C26A C27A C28A 177.1(7) . . . . ?
N1 C25 C26B C27B 176.3(11) . . . . ?
C25 C26B C27B C28B 59(2) . . . . ?
C40 N2 C29 O3 -176.6(4) . . . . ?
C53C N2 C29 O3 0.7(9) . . . . ?
C53B N2 C29 O3 19.3(8) . . . . ?
C53A N2 C29 O3 -16.2(8) . . . . ?
C40 N2 C29 C30 3.7(6) . . . . ?
C53C N2 C29 C30 -179.1(7) . . . . ?
C53B N2 C29 C30 -160.4(6) . . . . ?
C53A N2 C29 C30 164.1(6) . . . . ?
O3 C29 C30 C31 0.3(6) . . . . ?
N2 C29 C30 C31 -180.0(3) . . . . ?
O3 C29 C30 C33 -178.7(3) . . . . ?
N2 C29 C30 C33 1.0(5) . . . . ?
C33 C30 C31 C32 -4.8(5) . . . . ?
C29 C30 C31 C32 176.2(3) . . . . ?
C30 C31 C32 C36 1.5(4) . . . 10_665 ?
C30 C31 C32 C41 -180.0(3) . . . . ?
C31 C30 C33 C39 177.4(3) . . . . ?
C29 C30 C33 C39 -3.6(5) . . . . ?
C31 C30 C33 C34 -1.2(4) . . . . ?
C29 C30 C33 C34 177.8(3) . . . . ?
C39 C33 C34 C35 8.0(4) . . . . ?
C30 C33 C34 C35 -173.4(3) . . . . ?
C39 C33 C34 C36 -168.3(3) . . . 10_665 ?
C30 C33 C34 C36 10.3(4) . . . 10_665 ?
C33 C34 C35 C37 -18.9(4) . . . . ?
C36 C34 C35 C37 157.3(3) 10_665 . . . ?
C33 C34 C35 C36 163.1(3) . . . . ?
C36 C34 C35 C36 -20.7(4) 10_665 . . . ?
C37 C35 C36 C32 32.2(5) . . . 10_665 ?
C34 C35 C36 C32 -149.9(3) . . . 10_665 ?
C37 C35 C36 C34 -144.5(3) . . . 10_665 ?
C34 C35 C36 C34 33.4(3) . . . 10_665 ?
C34 C35 C37 C38 16.5(4) . . . . ?
C36 C35 C37 C38 -165.6(3) . . . . ?
C34 C35 C37 C47 -159.0(3) . . . . ?
C36 C35 C37 C47 18.9(4) . . . . ?
C35 C37 C38 C39 -3.2(4) . . . . ?
C47 C37 C38 C39 172.4(3) . . . . ?
C37 C38 C39 C33 -7.7(5) . . . . ?
C37 C38 C39 C40 177.1(3) . . . . ?
C30 C33 C39 C38 -173.4(3) . . . . ?
C34 C33 C39 C38 5.2(4) . . . . ?
C30 C33 C39 C40 1.8(5) . . . . ?
C34 C33 C39 C40 -179.6(3) . . . . ?
C29 N2 C40 O4 175.5(4) . . . . ?
C53C N2 C40 O4 -1.7(9) . . . . ?
C53B N2 C40 O4 -20.4(8) . . . . ?
C53A N2 C40 O4 14.7(7) . . . . ?
C29 N2 C40 C39 -5.5(6) . . . . ?
C53C N2 C40 C39 177.4(8) . . . . ?
C53B N2 C40 C39 158.6(6) . . . . ?
C53A N2 C40 C39 -166.3(6) . . . . ?
C38 C39 C40 O4 -3.2(5) . . . . ?
C33 C39 C40 O4 -178.4(3) . . . . ?
C38 C39 C40 N2 177.7(3) . . . . ?
C33 C39 C40 N2 2.5(5) . . . . ?
C36 C32 C41 C46 43.4(4) 10_665 . . . ?
C31 C32 C41 C46 -135.1(3) . . . . ?
C36 C32 C41 C42 -138.5(3) 10_665 . . . ?
C31 C32 C41 C42 43.0(4) . . . . ?
C46 C41 C42 C43 -2.4(4) . . . . ?
C32 C41 C42 C43 179.5(3) . . . . ?
C41 C42 C43 C44 1.0(5) . . . . ?
C42 C43 C44 C45 0.7(5) . . . . ?
C43 C44 C45 C46 -1.0(5) . . . . ?
C44 C45 C46 C41 -0.5(4) . . . . ?
C42 C41 C46 C45 2.1(4) . . . . ?
C32 C41 C46 C45 -179.7(3) . . . . ?
C35 C37 C47 C52 -144.4(3) . . . . ?
C38 C37 C47 C52 40.1(4) . . . . ?
C35 C37 C47 C48 39.9(4) . . . . ?
C38 C37 C47 C48 -135.6(3) . . . . ?
C52 C47 C48 C49 0.8(4) . . . . ?
C37 C47 C48 C49 176.6(3) . . . . ?
C47 C48 C49 C50 -0.5(5) . . . . ?
C48 C49 C50 C51 0.0(5) . . . . ?
C49 C50 C51 C52 0.2(5) . . . . ?
C50 C51 C52 C47 0.1(5) . . . . ?
C48 C47 C52 C51 -0.6(4) . . . . ?
C37 C47 C52 C51 -176.3(3) . . . . ?
C40 N2 C53B C54B 108.1(10) . . . . ?
C29 N2 C53B C54B -86.3(11) . . . . ?
N2 C53B C54B C55B 176.7(11) . . . . ?
C53B C54B C55B C56B -167.4(12) . . . . ?
C40 N2 C53C C54C 93(2) . . . . ?
C29 N2 C53C C54C -84(2) . . . . ?
N2 C53C C54C C55C 178.9(16) . . . . ?
C53C C54C C55C C56C -71(2) . . . . ?
C40 N2 C53A C54A -87.8(13) . . . . ?
C29 N2 C53A C54A 109.7(12) . . . . ?
N2 C53A C54A C55A -174.7(10) . . . . ?
C53A C54A C55A C56A -177.1(14) . . . . ?

_refine_diff_density_max         0.225
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.037

####################################################################### 
# 
# 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_Rac-1e
_database_code_depnum_ccdc_archive 'CCDC 2106436'
loop_
_audit_author_name
_audit_author_address
'Olga Anhalt'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2021-08-30 deposited with the CCDC.	2021-10-07 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         'C72 H58 N2 O4, 0.441(C6 H14), 3.937(C H Cl3)'
_chemical_formula_sum            'C78.58 H68.11 Cl11.81 N2 O4'
_chemical_formula_weight         1523.08

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

_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                   12.5786(9)
_cell_length_b                   16.3365(12)
_cell_length_c                   18.8231(14)
_cell_angle_alpha                74.006(3)
_cell_angle_beta                 87.132(3)
_cell_angle_gamma                87.033(3)
_cell_volume                     3710.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      72.50

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             1573
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.107
_exptl_absorpt_coefficient_mu    4.439
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4866
_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            52028
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.443
_diffrn_reflns_theta_max         72.498
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14541
_reflns_number_gt                13261
_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-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0455P)²+2.4590P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14541
_refine_ls_number_parameters     1050
_refine_ls_number_restraints     376
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.027
_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
N1 N 0.64090(10) 0.76723(8) 0.06927(7) 0.0174(2) Uani 1 1 d . . . . .
N2 N 0.18561(10) 0.69094(8) 0.61296(7) 0.0186(3) Uani 1 1 d . . . . .
O1 O 0.60993(9) 0.63070(7) 0.07179(6) 0.0211(2) Uani 1 1 d . . . . .
O2 O 0.66961(10) 0.90516(7) 0.06483(6) 0.0280(3) Uani 1 1 d . . . . .
O3 O 0.08377(9) 0.59240(7) 0.58679(6) 0.0241(2) Uani 1 1 d . . . . .
O4 O 0.28768(10) 0.78880(8) 0.64002(7) 0.0307(3) Uani 1 1 d . . . . .
C1 C 0.59971(11) 0.68714(9) 0.10256(8) 0.0168(3) Uani 1 1 d . . . . .
C2 C 0.54408(11) 0.67607(9) 0.17539(8) 0.0160(3) Uani 1 1 d . . . . .
C3 C 0.50428(11) 0.59818(9) 0.21308(8) 0.0164(3) Uani 1 1 d . . . . .
H3 H 0.516624 0.551177 0.192811 0.020 Uiso 1 1 calc R U . . .
C4 C 0.44584(11) 0.58643(9) 0.28078(8) 0.0159(3) Uani 1 1 d . . . . .
C5 C 0.42438(11) 0.65699(9) 0.30872(7) 0.0148(3) Uani 1 1 d . . . . .
C6 C 0.34409(11) 0.66019(9) 0.36779(8) 0.0154(3) Uani 1 1 d . . . . .
C7 C 0.24743(11) 0.61774(9) 0.37967(8) 0.0160(3) Uani 1 1 d . . . . .
C8 C 0.18856(12) 0.61139(9) 0.44679(8) 0.0178(3) Uani 1 1 d . . . . .
H8 H 0.125449 0.580004 0.456575 0.021 Uiso 1 1 calc R U . . .
C9 C 0.22068(12) 0.64968(9) 0.49824(8) 0.0178(3) Uani 1 1 d . . . . .
C10 C 0.15776(12) 0.64006(10) 0.56835(8) 0.0187(3) Uani 1 1 d . . . . .
C11 C 0.27135(12) 0.74602(10) 0.59854(8) 0.0202(3) Uani 1 1 d . . . . .
C12 C 0.33725(12) 0.74942(9) 0.53070(8) 0.0173(3) Uani 1 1 d . . . . .
C13 C 0.42699(12) 0.79755(9) 0.51478(8) 0.0168(3) Uani 1 1 d . . . . .
H13 H 0.449787 0.823578 0.550430 0.020 Uiso 1 1 calc R U . . .
C14 C 0.48569(11) 0.80914(9) 0.44716(8) 0.0155(3) Uani 1 1 d . . . . .
C15 C 0.44777(11) 0.77408(9) 0.39329(8) 0.0151(3) Uani 1 1 d . . . . .
C16 C 0.48250(11) 0.79823(9) 0.31460(8) 0.0154(3) Uani 1 1 d . . . . .
C17 C 0.51603(12) 0.87948(9) 0.27467(8) 0.0170(3) Uani 1 1 d . . . . .
C18 C 0.56762(12) 0.88951(9) 0.20499(8) 0.0184(3) Uani 1 1 d . . . . .
H18 H 0.593932 0.943526 0.179146 0.022 Uiso 1 1 calc R U . . .
C19 C 0.58097(12) 0.82292(9) 0.17327(8) 0.0171(3) Uani 1 1 d . . . . .
C20 C 0.63413(12) 0.83723(10) 0.09925(8) 0.0193(3) Uani 1 1 d . . . . .
C21 C 0.53612(11) 0.74402(9) 0.20830(8) 0.0155(3) Uani 1 1 d . . . . .
C22 C 0.48149(11) 0.73294(9) 0.27766(8) 0.0151(3) Uani 1 1 d . . . . .
C23 C 0.36773(11) 0.71180(9) 0.41456(8) 0.0154(3) Uani 1 1 d . . . . .
C24 C 0.30864(12) 0.70308(9) 0.48191(8) 0.0163(3) Uani 1 1 d . . . . .
C25 C 0.41535(11) 0.49853(9) 0.32086(8) 0.0168(3) Uani 1 1 d . . . . .
C26 C 0.37938(12) 0.44347(10) 0.28302(8) 0.0200(3) Uani 1 1 d . . . . .
H26 H 0.370897 0.463060 0.231133 0.024 Uiso 1 1 calc R U . . .
C27 C 0.35587(13) 0.36001(10) 0.32083(9) 0.0232(3) Uani 1 1 d . . . . .
H27 H 0.331403 0.322955 0.294671 0.028 Uiso 1 1 calc R U . . .
C28 C 0.36807(13) 0.33079(10) 0.39671(9) 0.0249(3) Uani 1 1 d . . . . .
H28 H 0.351494 0.273966 0.422505 0.030 Uiso 1 1 calc R U . . .
C29 C 0.40457(13) 0.38489(10) 0.43471(9) 0.0235(3) Uani 1 1 d . . . . .
H29 H 0.413275 0.364904 0.486561 0.028 Uiso 1 1 calc R U . . .
C30 C 0.42845(12) 0.46825(10) 0.39718(8) 0.0199(3) Uani 1 1 d . . . . .
H30 H 0.453787 0.504828 0.423489 0.024 Uiso 1 1 calc R U . . .
C31 C 0.19977(11) 0.58536(9) 0.32258(8) 0.0165(3) Uani 1 1 d . . . . .
C32 C 0.20570(12) 0.63320(10) 0.24831(8) 0.0187(3) Uani 1 1 d . . . . .
H32 H 0.241399 0.685409 0.234829 0.022 Uiso 1 1 calc R U . . .
C33 C 0.15991(12) 0.60495(10) 0.19442(8) 0.0221(3) Uani 1 1 d . . . . .
H33 H 0.165464 0.637280 0.144099 0.027 Uiso 1 1 calc R U . . .
C34 C 0.10563(12) 0.52911(11) 0.21384(9) 0.0229(3) Uani 1 1 d . . . . .
H34 H 0.075252 0.509311 0.176726 0.027 Uiso 1 1 calc R U . . .
C35 C 0.09617(12) 0.48279(10) 0.28738(9) 0.0210(3) Uani 1 1 d . . . . .
H35 H 0.057666 0.431926 0.300793 0.025 Uiso 1 1 calc R U . . .
C36 C 0.14281(12) 0.51043(10) 0.34167(8) 0.0185(3) Uani 1 1 d . . . . .
H36 H 0.136024 0.478313 0.391992 0.022 Uiso 1 1 calc R U . . .
C37 C 0.58693(12) 0.85511(9) 0.43673(8) 0.0161(3) Uani 1 1 d . . . . .
C38 C 0.59619(12) 0.92501(10) 0.46460(8) 0.0198(3) Uani 1 1 d . . . . .
H38 H 0.537605 0.942796 0.491364 0.024 Uiso 1 1 calc R U . . .
C39 C 0.69017(14) 0.96921(11) 0.45377(9) 0.0250(3) Uani 1 1 d . . . . .
H39 H 0.695151 1.017074 0.472679 0.030 Uiso 1 1 calc R U . . .
C40 C 0.77634(13) 0.94318(11) 0.41537(9) 0.0270(3) Uani 1 1 d . . . . .
H40 H 0.839876 0.974014 0.406695 0.032 Uiso 1 1 calc R U . . .
C41 C 0.76931(13) 0.87178(11) 0.38962(9) 0.0256(3) Uani 1 1 d . . . . .
H41 H 0.828841 0.853225 0.364182 0.031 Uiso 1 1 calc R U . . .
C42 C 0.67598(12) 0.82727(10) 0.40075(8) 0.0196(3) Uani 1 1 d . . . . .
H42 H 0.672569 0.777776 0.383890 0.024 Uiso 1 1 calc R U . . .
C43 C 0.49072(13) 0.95803(9) 0.29880(8) 0.0200(3) Uani 1 1 d . . . . .
C44 C 0.38889(14) 0.97132(10) 0.32784(8) 0.0242(3) Uani 1 1 d . . . . .
H44 H 0.337987 0.928504 0.335185 0.029 Uiso 1 1 calc R U . . .
C45 C 0.36158(16) 1.04681(11) 0.34606(9) 0.0316(4) Uani 1 1 d . . . . .
H45 H 0.292288 1.055311 0.365940 0.038 Uiso 1 1 calc R U . . .
C46 C 0.43529(18) 1.10960(11) 0.33524(9) 0.0346(4) Uani 1 1 d . . . . .
H46 H 0.416418 1.161130 0.347692 0.042 Uiso 1 1 calc R U . . .
C47 C 0.53660(17) 1.09746(11) 0.30627(9) 0.0321(4) Uani 1 1 d . . . . .
H47 H 0.587068 1.140573 0.299080 0.039 Uiso 1 1 calc R U . . .
C48 C 0.56439(14) 1.02201(10) 0.28770(8) 0.0244(3) Uani 1 1 d . . . . .
H48 H 0.633592 1.014047 0.267433 0.029 Uiso 1 1 calc R U . . .
C49 C 0.69152(12) 0.78247(9) -0.00410(8) 0.0182(3) Uani 1 1 d . . . . .
C50 C 0.62657(13) 0.80671(10) -0.06505(8) 0.0216(3) Uani 1 1 d . . . . .
C51 C 0.67751(14) 0.83090(11) -0.13493(9) 0.0267(3) Uani 1 1 d . . . . .
H51 H 0.636110 0.848141 -0.177776 0.032 Uiso 1 1 calc R U . . .
C52 C 0.78721(15) 0.83004(11) -0.14246(9) 0.0280(4) Uani 1 1 d . . . . .
H52 H 0.820534 0.849102 -0.190223 0.034 Uiso 1 1 calc R U . . .
C53 C 0.84923(13) 0.80159(11) -0.08092(9) 0.0264(3) Uani 1 1 d . . . . .
H53 H 0.924651 0.799659 -0.087170 0.032 Uiso 1 1 calc R U . . .
C54 C 0.80242(13) 0.77581(10) -0.01005(9) 0.0218(3) Uani 1 1 d . . . . .
C55 C 0.50562(13) 0.80814(12) -0.05739(9) 0.0276(4) Uani 1 1 d . . . . .
H55 H 0.485096 0.784185 -0.003929 0.033 Uiso 1 1 calc R U . . .
C56 C 0.45844(16) 0.75271(14) -0.10102(12) 0.0395(4) Uani 1 1 d . . . . .
H56A H 0.490059 0.694771 -0.085207 0.059 Uiso 1 1 calc R U . . .
H56B H 0.474033 0.777008 -0.153982 0.059 Uiso 1 1 calc R U . . .
H56C H 0.381122 0.751003 -0.091685 0.059 Uiso 1 1 calc R U . . .
C57 C 0.46062(16) 0.89976(13) -0.08210(11) 0.0372(4) Uani 1 1 d . . . . .
H57A H 0.481644 0.925127 -0.134060 0.056 Uiso 1 1 calc R U . . .
H57B H 0.488616 0.932924 -0.051529 0.056 Uiso 1 1 calc R U . . .
H57C H 0.382732 0.900029 -0.076559 0.056 Uiso 1 1 calc R U . . .
C58 C 0.87056(13) 0.74042(12) 0.05672(10) 0.0293(4) Uani 1 1 d . . . . .
H58 H 0.821588 0.717719 0.100480 0.035 Uiso 1 1 calc R U . . .
C59 C 0.94341(17) 0.66603(14) 0.04637(12) 0.0420(5) Uani 1 1 d . . . . .
H59A H 0.996378 0.687331 0.006411 0.063 Uiso 1 1 calc R U . . .
H59B H 0.900619 0.623948 0.033713 0.063 Uiso 1 1 calc R U . . .
H59C H 0.979773 0.639271 0.092369 0.063 Uiso 1 1 calc R U . . .
C60 C 0.93482(18) 0.80954(15) 0.07323(13) 0.0457(5) Uani 1 1 d . . . . .
H60A H 0.886201 0.855149 0.081472 0.069 Uiso 1 1 calc R U . . .
H60B H 0.983788 0.832925 0.031197 0.069 Uiso 1 1 calc R U . . .
H60C H 0.975668 0.784830 0.117614 0.069 Uiso 1 1 calc R U . . .
C61 C 0.11626(12) 0.69047(10) 0.67734(8) 0.0176(3) Uani 1 1 d . . . . .
C62 C 0.14605(12) 0.64061(10) 0.74669(8) 0.0197(3) Uani 1 1 d . . . . .
C63 C 0.07751(13) 0.64177(11) 0.80708(8) 0.0230(3) Uani 1 1 d . . . . .
H63 H 0.096048 0.609039 0.855218 0.028 Uiso 1 1 calc R U . . .
C64 C -0.01717(13) 0.69002(11) 0.79775(9) 0.0257(3) Uani 1 1 d . . . . .
H64 H -0.063317 0.689717 0.839341 0.031 Uiso 1 1 calc R U . . .
C65 C -0.04478(13) 0.73861(11) 0.72815(9) 0.0245(3) Uani 1 1 d . . . . .
H65 H -0.109782 0.771651 0.722447 0.029 Uiso 1 1 calc R U . . .
C66 C 0.02142(12) 0.73986(10) 0.66615(9) 0.0205(3) Uani 1 1 d . . . . .
C67 C 0.24725(13) 0.58451(11) 0.75884(9) 0.0238(3) Uani 1 1 d . . . . .
H67 H 0.280383 0.584933 0.709337 0.029 Uiso 1 1 calc R U . . .
C68 C 0.22085(14) 0.49264(11) 0.79952(10) 0.0300(4) Uani 1 1 d . . . . .
H68A H 0.163029 0.474607 0.774961 0.045 Uiso 1 1 calc R U . . .
H68B H 0.198536 0.489288 0.850847 0.045 Uiso 1 1 calc R U . . .
H68C H 0.284090 0.455178 0.798815 0.045 Uiso 1 1 calc R U . . .
C69 C 0.32745(15) 0.61970(13) 0.80104(12) 0.0365(4) Uani 1 1 d . . . . .
H69A H 0.296777 0.619255 0.850038 0.055 Uiso 1 1 calc R U . . .
H69B H 0.343384 0.678231 0.773396 0.055 Uiso 1 1 calc R U . . .
H69C H 0.393225 0.584024 0.806551 0.055 Uiso 1 1 calc R U . . .
C70 C -0.01251(14) 0.79221(11) 0.59029(10) 0.0282(4) Uani 1 1 d . . . . .
H70 H 0.039942 0.779972 0.552469 0.034 Uiso 1 1 calc R U . . .
C71 C -0.0134(2) 0.88771(13) 0.58370(15) 0.0554(6) Uani 1 1 d . . . . .
H71A H 0.057616 0.903280 0.593302 0.083 Uiso 1 1 calc R U . . .
H71B H -0.065318 0.901084 0.619872 0.083 Uiso 1 1 calc R U . . .
H71C H -0.033078 0.919921 0.533719 0.083 Uiso 1 1 calc R U . . .
C72 C -0.12270(19) 0.76736(15) 0.57416(13) 0.0506(6) Uani 1 1 d . . . . .
H72A H -0.176380 0.784381 0.607462 0.076 Uiso 1 1 calc R U . . .
H72B H -0.122937 0.705532 0.581937 0.076 Uiso 1 1 calc R U . . .
H72C H -0.139270 0.796262 0.522775 0.076 Uiso 1 1 calc R U . . .
C73A C 0.30247(15) 0.48323(12) 0.03317(10) 0.0315(4) Uani 1 1 d D . . . .
H73A H 0.329444 0.463676 -0.010545 0.038 Uiso 1 1 calc R U . . .
Cl1A Cl 0.28022(4) 0.39303(3) 0.10784(3) 0.04020(11) Uani 1 1 d D . . . .
Cl2A Cl 0.18182(5) 0.54273(4) 0.01043(3) 0.05001(14) Uani 1 1 d D . . . .
Cl3A Cl 0.39933(5) 0.54597(3) 0.05449(3) 0.04560(13) Uani 1 1 d D . . . .
C73B C 0.16074(16) 0.39772(12) 0.64037(11) 0.0348(4) Uani 1 1 d . . . . .
H73B H 0.115196 0.446858 0.647939 0.042 Uiso 1 1 calc R U . . .
Cl1B Cl 0.29484(4) 0.42765(4) 0.62855(3) 0.04736(13) Uani 1 1 d . . . . .
Cl2B Cl 0.11920(4) 0.37250(3) 0.56134(3) 0.04331(12) Uani 1 1 d . . . . .
Cl3B Cl 0.14500(7) 0.31050(4) 0.71886(3) 0.06506(19) Uani 1 1 d . . . . .
C73C C 0.8679(16) 0.1208(10) 0.1606(7) 0.034(3) Uani 0.312(12) 1 d . U P A 1
H73C H 0.947028 0.114070 0.164944 0.041 Uiso 0.312(12) 1 calc R U P A 1
Cl1C Cl 0.8139(4) 0.1373(4) 0.2418(2) 0.0230(10) Uani 0.312(12) 1 d . U P A 1
Cl2C Cl 0.8209(3) 0.0245(4) 0.1438(3) 0.0449(11) Uani 0.312(12) 1 d . U P A 1
Cl3C Cl 0.8401(4) 0.2067(3) 0.0814(3) 0.0427(9) Uani 0.312(12) 1 d . U P A 1
C73D C 0.879(2) 0.0976(11) 0.1674(9) 0.034(3) Uani 0.230(12) 1 d D U P B 2
H73D H 0.957871 0.094853 0.170424 0.041 Uiso 0.230(12) 1 calc R U P B 2
Cl1D Cl 0.8253(10) 0.1308(8) 0.2420(5) 0.061(3) Uani 0.230(12) 1 d D U P B 2
Cl2D Cl 0.8389(10) -0.0040(10) 0.1737(12) 0.085(4) Uani 0.230(12) 1 d D U P B 2
Cl3D Cl 0.8463(7) 0.1739(15) 0.0882(5) 0.080(3) Uani 0.230(12) 1 d D U P B 2
C73E C 0.2666(7) 0.9303(6) 0.0761(5) 0.0321(14) Uani 0.521(11) 1 d D U P C 3
H73E H 0.315305 0.961588 0.035084 0.038 Uiso 0.521(11) 1 calc R U P C 3
Cl1E Cl 0.3054(3) 0.94872(14) 0.15878(15) 0.0427(6) Uani 0.521(11) 1 d D U P C
3
Cl2E Cl 0.2803(3) 0.82150(14) 0.08120(14) 0.0552(7) Uani 0.521(11) 1 d D U P C
3
Cl3E Cl 0.1341(3) 0.96557(15) 0.0528(2) 0.0507(7) Uani 0.521(11) 1 d D U P C 3
C73F C 0.2424(10) 0.9379(9) 0.0706(9) 0.050(4) Uani 0.392(11) 1 d D U P D 4
H73F H 0.272891 0.977963 0.024840 0.060 Uiso 0.392(11) 1 calc R U P D 4
Cl1F Cl 0.3110(5) 0.9428(4) 0.1455(5) 0.098(2) Uani 0.392(11) 1 d D U P D 4
Cl2F Cl 0.2565(8) 0.8344(5) 0.0631(5) 0.107(2) Uani 0.392(11) 1 d D U P D 4
Cl3F Cl 0.1105(3) 0.97039(15) 0.0866(6) 0.0624(16) Uani 0.392(11) 1 d D U P D 4
C73G C 0.1089(10) 0.9040(6) 0.3164(5) 0.055(3) Uani 0.331(2) 1 d D U P E 5
H73G H 0.176229 0.923091 0.287382 0.066 Uiso 0.331(2) 1 calc R U P E 5
Cl1G Cl 0.1396(2) 0.8897(2) 0.41055(15) 0.0669(8) Uani 0.331(2) 1 d D U P E 5
Cl2G Cl 0.0852(5) 0.8096(2) 0.3009(4) 0.116(2) Uani 0.331(2) 1 d D U P E 5
Cl3G Cl 0.02043(17) 0.98417(12) 0.28764(10) 0.0584(7) Uani 0.331(2) 1 d D U P E
5
C73H C 0.119(2) 0.8844(10) 0.3076(9) 0.055(3) Uani 0.151(2) 1 d D U P F 6
H73H H 0.193666 0.864926 0.299249 0.066 Uiso 0.151(2) 1 calc R U P F 6
Cl1H Cl 0.1154(4) 0.9925(3) 0.2672(2) 0.0582(15) Uani 0.151(2) 1 d D U P F 6
Cl2H Cl 0.1023(11) 0.8648(7) 0.4025(5) 0.139(5) Uani 0.151(2) 1 d D U P F 6
Cl3H Cl 0.0438(7) 0.8159(7) 0.2830(7) 0.106(4) Uani 0.151(2) 1 d D U P F 6
C74 C -0.1141(6) 0.1694(4) 0.6658(5) 0.067(2) Uani 0.441(4) 1 d D . P G 7
H74A H -0.156238 0.176250 0.709115 0.101 Uiso 0.441(4) 1 calc R U P G 7
H74B H -0.160970 0.176654 0.624216 0.101 Uiso 0.441(4) 1 calc R U P G 7
H74C H -0.059582 0.212246 0.652424 0.101 Uiso 0.441(4) 1 calc R U P G 7
C75 C -0.0624(5) 0.0836(4) 0.6831(3) 0.0434(14) Uani 0.441(4) 1 d D . P G 7
H75A H -0.015557 0.079824 0.640173 0.052 Uiso 0.441(4) 1 calc R U P G 7
H75B H -0.118549 0.041773 0.688326 0.052 Uiso 0.441(4) 1 calc R U P G 7
C76 C 0.0019(4) 0.0571(4) 0.7504(3) 0.0487(14) Uani 0.441(4) 1 d D . P G 7
H76A H 0.058471 0.098659 0.744779 0.058 Uiso 0.441(4) 1 calc R U P G 7
H76B H -0.044815 0.061725 0.793107 0.058 Uiso 0.441(4) 1 calc R U P G 7
C77 C 0.0533(4) -0.0296(3) 0.7688(3) 0.0521(14) Uani 0.441(4) 1 d D . P G 7
H77A H 0.102092 -0.033738 0.726903 0.063 Uiso 0.441(4) 1 calc R U P G 7
H77B H -0.002744 -0.071198 0.773057 0.063 Uiso 0.441(4) 1 calc R U P G 7
C78 C 0.1151(5) -0.0557(5) 0.8382(4) 0.0618(18) Uani 0.441(4) 1 d D . P G 7
H78A H 0.066484 -0.054264 0.880877 0.074 Uiso 0.441(4) 1 calc R U P G 7
H78B H 0.170675 -0.013914 0.835065 0.074 Uiso 0.441(4) 1 calc R U P G 7
C79 C 0.1676(6) -0.1439(6) 0.8515(5) 0.064(3) Uani 0.441(4) 1 d D . P G 7
H79A H 0.214934 -0.154374 0.893150 0.096 Uiso 0.441(4) 1 calc R U P G 7
H79B H 0.209176 -0.147918 0.807027 0.096 Uiso 0.441(4) 1 calc R U P G 7
H79C H 0.112764 -0.186576 0.862894 0.096 Uiso 0.441(4) 1 calc R U P G 7


_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
N1 C1 1.3997(19) . ?
N1 C20 1.4050(19) . ?
N1 C49 1.4539(18) . ?
N2 C10 1.4011(19) . ?
N2 C11 1.4082(19) . ?
N2 C61 1.4558(18) . ?
O1 C1 1.2151(18) . ?
O2 C20 1.2152(19) . ?
O3 C10 1.2193(19) . ?
O4 C11 1.2131(19) . ?
C1 C2 1.4771(19) . ?
C2 C3 1.381(2) . ?
C2 C21 1.410(2) . ?
C3 C4 1.410(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(2) . ?
C4 C25 1.486(2) . ?
C5 C22 1.431(2) . ?
C5 C6 1.4742(19) . ?
C6 C7 1.408(2) . ?
C6 C23 1.427(2) . ?
C7 C8 1.413(2) . ?
C7 C31 1.485(2) . ?
C8 C9 1.375(2) . ?
C8 H8 0.9500 . ?
C9 C24 1.413(2) . ?
C9 C10 1.4788(19) . ?
C11 C12 1.477(2) . ?
C12 C13 1.382(2) . ?
C12 C24 1.411(2) . ?
C13 C14 1.410(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.407(2) . ?
C14 C37 1.489(2) . ?
C15 C23 1.432(2) . ?
C15 C16 1.4736(19) . ?
C16 C17 1.408(2) . ?
C16 C22 1.4256(19) . ?
C17 C18 1.406(2) . ?
C17 C43 1.490(2) . ?
C18 C19 1.377(2) . ?
C18 H18 0.9500 . ?
C19 C21 1.409(2) . ?
C19 C20 1.4786(19) . ?
C21 C22 1.4152(19) . ?
C23 C24 1.413(2) . ?
C25 C26 1.396(2) . ?
C25 C30 1.400(2) . ?
C26 C27 1.392(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.401(2) . ?
C31 C32 1.402(2) . ?
C32 C33 1.385(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.396(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.394(2) . ?
C37 C42 1.401(2) . ?
C38 C39 1.394(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.398(2) . ?
C43 C48 1.398(2) . ?
C44 C45 1.391(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.394(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.395(2) . ?
C49 C50 1.397(2) . ?
C50 C51 1.397(2) . ?
C50 C55 1.521(2) . ?
C51 C52 1.380(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.387(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.393(2) . ?
C53 H53 0.9500 . ?
C54 C58 1.518(2) . ?
C55 C57 1.527(2) . ?
C55 C56 1.536(3) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.529(3) . ?
C58 C59 1.534(3) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.393(2) . ?
C61 C66 1.396(2) . ?
C62 C63 1.396(2) . ?
C62 C67 1.518(2) . ?
C63 C64 1.385(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.382(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.395(2) . ?
C65 H65 0.9500 . ?
C66 C70 1.517(2) . ?
C67 C68 1.530(2) . ?
C67 C69 1.540(2) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.530(3) . ?
C70 C72 1.532(3) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73A Cl1A 1.757(2) . ?
C73A Cl3A 1.7609(19) . ?
C73A Cl2A 1.7647(19) . ?
C73A H73A 1.0000 . ?
C73B Cl3B 1.758(2) . ?
C73B Cl2B 1.759(2) . ?
C73B Cl1B 1.767(2) . ?
C73B H73B 1.0000 . ?
C73C Cl1C 1.723(12) . ?
C73C Cl3C 1.778(14) . ?
C73C Cl2C 1.821(15) . ?
C73C H73C 1.0000 . ?
C73D Cl3D 1.710(15) . ?
C73D Cl2D 1.729(15) . ?
C73D Cl1D 1.733(15) . ?
C73D H73D 1.0000 . ?
C73E Cl2E 1.753(8) . ?
C73E Cl1E 1.760(7) . ?
C73E Cl3E 1.771(8) . ?
C73E H73E 1.0000 . ?
C73F Cl1F 1.712(12) . ?
C73F Cl2F 1.733(11) . ?
C73F Cl3F 1.753(11) . ?
C73F H73F 1.0000 . ?
C73G Cl3G 1.663(10) . ?
C73G Cl2G 1.690(10) . ?
C73G Cl1G 1.782(10) . ?
C73G H73G 1.0000 . ?
C73H Cl3H 1.670(15) . ?
C73H Cl1H 1.719(15) . ?
C73H Cl2H 1.729(15) . ?
C73H H73H 1.0000 . ?
C74 C75 1.472(7) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.487(7) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.484(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.501(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.516(9) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?

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
C1 N1 C20 125.67(12) . . ?
C1 N1 C49 118.60(12) . . ?
C20 N1 C49 115.67(12) . . ?
C10 N2 C11 125.55(12) . . ?
C10 N2 C61 117.07(12) . . ?
C11 N2 C61 117.28(12) . . ?
O1 C1 N1 120.43(13) . . ?
O1 C1 C2 122.92(14) . . ?
N1 C1 C2 116.65(12) . . ?
C3 C2 C21 119.70(13) . . ?
C3 C2 C1 120.28(13) . . ?
C21 C2 C1 119.94(13) . . ?
C2 C3 C4 121.86(13) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 118.61(13) . . ?
C5 C4 C25 123.38(13) . . ?
C3 C4 C25 117.92(13) . . ?
C4 C5 C22 119.09(13) . . ?
C4 C5 C6 124.67(13) . . ?
C22 C5 C6 116.23(12) . . ?
C7 C6 C23 119.16(13) . . ?
C7 C6 C5 124.81(13) . . ?
C23 C6 C5 116.01(13) . . ?
C6 C7 C8 118.68(13) . . ?
C6 C7 C31 123.08(13) . . ?
C8 C7 C31 118.05(13) . . ?
C9 C8 C7 121.41(14) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C24 120.15(13) . . ?
C8 C9 C10 119.61(13) . . ?
C24 C9 C10 120.07(13) . . ?
O3 C10 N2 120.60(13) . . ?
O3 C10 C9 123.04(14) . . ?
N2 C10 C9 116.34(13) . . ?
O4 C11 N2 120.53(13) . . ?
O4 C11 C12 122.86(14) . . ?
N2 C11 C12 116.61(13) . . ?
C13 C12 C24 119.77(13) . . ?
C13 C12 C11 120.41(13) . . ?
C24 C12 C11 119.82(13) . . ?
C12 C13 C14 121.92(13) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C15 C14 C13 118.41(13) . . ?
C15 C14 C37 122.75(13) . . ?
C13 C14 C37 118.80(13) . . ?
C14 C15 C23 118.92(13) . . ?
C14 C15 C16 124.73(13) . . ?
C23 C15 C16 116.32(12) . . ?
C17 C16 C22 118.92(13) . . ?
C17 C16 C15 124.97(13) . . ?
C22 C16 C15 116.11(12) . . ?
C18 C17 C16 119.01(13) . . ?
C18 C17 C43 117.27(13) . . ?
C16 C17 C43 123.44(13) . . ?
C19 C18 C17 121.61(14) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C21 120.03(13) . . ?
C18 C19 C20 119.46(13) . . ?
C21 C19 C20 120.27(13) . . ?
O2 C20 N1 120.67(13) . . ?
O2 C20 C19 123.19(14) . . ?
N1 C20 C19 116.13(13) . . ?
C19 C21 C2 121.27(13) . . ?
C19 C21 C22 119.35(13) . . ?
C2 C21 C22 119.38(13) . . ?
C21 C22 C16 119.51(13) . . ?
C21 C22 C5 119.26(13) . . ?
C16 C22 C5 121.21(12) . . ?
C24 C23 C6 119.29(13) . . ?
C24 C23 C15 119.54(13) . . ?
C6 C23 C15 121.14(13) . . ?
C12 C24 C23 119.25(13) . . ?
C12 C24 C9 121.36(13) . . ?
C23 C24 C9 119.37(13) . . ?
C26 C25 C30 118.97(14) . . ?
C26 C25 C4 121.07(13) . . ?
C30 C25 C4 119.86(13) . . ?
C27 C26 C25 120.44(14) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 120.19(15) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 119.78(15) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.27(15) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.36(14) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C36 C31 C32 118.78(13) . . ?
C36 C31 C7 121.48(13) . . ?
C32 C31 C7 119.62(13) . . ?
C33 C32 C31 120.51(14) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 120.18(14) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 119.80(14) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.27(14) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.40(14) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C38 C37 C42 118.59(14) . . ?
C38 C37 C14 120.77(13) . . ?
C42 C37 C14 120.60(13) . . ?
C37 C38 C39 120.96(14) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C38 119.86(15) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 119.67(15) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C40 C41 C42 120.58(15) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C37 120.22(14) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
C44 C43 C48 119.07(15) . . ?
C44 C43 C17 119.61(14) . . ?
C48 C43 C17 121.13(14) . . ?
C45 C44 C43 120.44(17) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C46 C45 C44 120.07(17) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 120.19(16) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C48 120.03(17) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C43 120.21(17) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?
C54 C49 C50 123.48(14) . . ?
C54 C49 N1 118.38(13) . . ?
C50 C49 N1 118.09(13) . . ?
C49 C50 C51 117.04(15) . . ?
C49 C50 C55 122.61(14) . . ?
C51 C50 C55 120.35(15) . . ?
C52 C51 C50 120.79(16) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C51 C52 C53 120.58(15) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C52 C53 C54 120.88(15) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C53 C54 C49 117.01(15) . . ?
C53 C54 C58 120.59(15) . . ?
C49 C54 C58 122.39(14) . . ?
C50 C55 C57 110.11(15) . . ?
C50 C55 C56 111.36(15) . . ?
C57 C55 C56 111.05(15) . . ?
C50 C55 H55 108.1 . . ?
C57 C55 H55 108.1 . . ?
C56 C55 H55 108.1 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 C60 111.80(16) . . ?
C54 C58 C59 110.66(15) . . ?
C60 C58 C59 111.19(16) . . ?
C54 C58 H58 107.7 . . ?
C60 C58 H58 107.7 . . ?
C59 C58 H58 107.7 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 122.94(13) . . ?
C62 C61 N2 119.19(13) . . ?
C66 C61 N2 117.86(13) . . ?
C61 C62 C63 117.55(14) . . ?
C61 C62 C67 123.18(13) . . ?
C63 C62 C67 119.27(14) . . ?
C64 C63 C62 120.86(15) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C65 C64 C63 120.25(14) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C64 C65 C66 120.97(15) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 H65 119.5 . . ?
C65 C66 C61 117.42(15) . . ?
C65 C66 C70 119.64(15) . . ?
C61 C66 C70 122.93(14) . . ?
C62 C67 C68 110.19(13) . . ?
C62 C67 C69 110.70(14) . . ?
C68 C67 C69 111.39(15) . . ?
C62 C67 H67 108.1 . . ?
C68 C67 H67 108.1 . . ?
C69 C67 H67 108.1 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 C71 111.25(15) . . ?
C66 C70 C72 110.64(15) . . ?
C71 C70 C72 109.95(18) . . ?
C66 C70 H70 108.3 . . ?
C71 C70 H70 108.3 . . ?
C72 C70 H70 108.3 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Cl1A C73A Cl3A 110.44(10) . . ?
Cl1A C73A Cl2A 109.96(10) . . ?
Cl3A C73A Cl2A 111.00(10) . . ?
Cl1A C73A H73A 108.5 . . ?
Cl3A C73A H73A 108.5 . . ?
Cl2A C73A H73A 108.5 . . ?
Cl3B C73B Cl2B 110.28(11) . . ?
Cl3B C73B Cl1B 110.26(11) . . ?
Cl2B C73B Cl1B 110.64(10) . . ?
Cl3B C73B H73B 108.5 . . ?
Cl2B C73B H73B 108.5 . . ?
Cl1B C73B H73B 108.5 . . ?
Cl1C C73C Cl3C 113.3(8) . . ?
Cl1C C73C Cl2C 112.0(9) . . ?
Cl3C C73C Cl2C 107.4(9) . . ?
Cl1C C73C H73C 108.0 . . ?
Cl3C C73C H73C 108.0 . . ?
Cl2C C73C H73C 108.0 . . ?
Cl3D C73D Cl2D 115.7(12) . . ?
Cl3D C73D Cl1D 108.1(11) . . ?
Cl2D C73D Cl1D 109.9(11) . . ?
Cl3D C73D H73D 107.6 . . ?
Cl2D C73D H73D 107.6 . . ?
Cl1D C73D H73D 107.6 . . ?
Cl2E C73E Cl1E 110.5(5) . . ?
Cl2E C73E Cl3E 108.3(5) . . ?
Cl1E C73E Cl3E 113.9(5) . . ?
Cl2E C73E H73E 108.0 . . ?
Cl1E C73E H73E 108.0 . . ?
Cl3E C73E H73E 108.0 . . ?
Cl1F C73F Cl2F 107.9(7) . . ?
Cl1F C73F Cl3F 106.2(7) . . ?
Cl2F C73F Cl3F 113.9(8) . . ?
Cl1F C73F H73F 109.6 . . ?
Cl2F C73F H73F 109.6 . . ?
Cl3F C73F H73F 109.6 . . ?
Cl3G C73G Cl2G 117.8(7) . . ?
Cl3G C73G Cl1G 111.6(5) . . ?
Cl2G C73G Cl1G 110.7(6) . . ?
Cl3G C73G H73G 105.2 . . ?
Cl2G C73G H73G 105.2 . . ?
Cl1G C73G H73G 105.2 . . ?
Cl3H C73H Cl1H 124.5(14) . . ?
Cl3H C73H Cl2H 106.9(11) . . ?
Cl1H C73H Cl2H 109.5(10) . . ?
Cl3H C73H H73H 104.8 . . ?
Cl1H C73H H73H 104.8 . . ?
Cl2H C73H H73H 104.8 . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C75 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C74 C75 C76 117.1(6) . . ?
C74 C75 H75A 108.0 . . ?
C76 C75 H75A 108.0 . . ?
C74 C75 H75B 108.0 . . ?
C76 C75 H75B 108.0 . . ?
H75A C75 H75B 107.3 . . ?
C77 C76 C75 117.6(6) . . ?
C77 C76 H76A 107.9 . . ?
C75 C76 H76A 107.9 . . ?
C77 C76 H76B 107.9 . . ?
C75 C76 H76B 107.9 . . ?
H76A C76 H76B 107.2 . . ?
C76 C77 C78 116.5(6) . . ?
C76 C77 H77A 108.2 . . ?
C78 C77 H77A 108.2 . . ?
C76 C77 H77B 108.2 . . ?
C78 C77 H77B 108.2 . . ?
H77A C77 H77B 107.3 . . ?
C77 C78 C79 113.0(7) . . ?
C77 C78 H78A 109.0 . . ?
C79 C78 H78A 109.0 . . ?
C77 C78 H78B 109.0 . . ?
C79 C78 H78B 109.0 . . ?
H78A C78 H78B 107.8 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 N1 C1 O1 179.99(14) . . . . ?
C49 N1 C1 O1 2.8(2) . . . . ?
C20 N1 C1 C2 0.3(2) . . . . ?
C49 N1 C1 C2 -176.90(13) . . . . ?
O1 C1 C2 C3 2.5(2) . . . . ?
N1 C1 C2 C3 -177.82(13) . . . . ?
O1 C1 C2 C21 179.32(14) . . . . ?
N1 C1 C2 C21 -1.0(2) . . . . ?
C21 C2 C3 C4 6.6(2) . . . . ?
C1 C2 C3 C4 -176.55(13) . . . . ?
C2 C3 C4 C5 2.5(2) . . . . ?
C2 C3 C4 C25 -174.15(13) . . . . ?
C3 C4 C5 C22 -14.1(2) . . . . ?
C25 C4 C5 C22 162.44(13) . . . . ?
C3 C4 C5 C6 164.44(13) . . . . ?
C25 C4 C5 C6 -19.1(2) . . . . ?
C4 C5 C6 C7 -32.7(2) . . . . ?
C22 C5 C6 C7 145.83(14) . . . . ?
C4 C5 C6 C23 148.40(14) . . . . ?
C22 C5 C6 C23 -33.06(18) . . . . ?
C23 C6 C7 C8 -14.3(2) . . . . ?
C5 C6 C7 C8 166.82(13) . . . . ?
C23 C6 C7 C31 160.55(13) . . . . ?
C5 C6 C7 C31 -18.3(2) . . . . ?
C6 C7 C8 C9 3.7(2) . . . . ?
C31 C7 C8 C9 -171.44(14) . . . . ?
C7 C8 C9 C24 5.8(2) . . . . ?
C7 C8 C9 C10 -178.87(14) . . . . ?
C11 N2 C10 O3 177.80(15) . . . . ?
C61 N2 C10 O3 -6.0(2) . . . . ?
C11 N2 C10 C9 -3.8(2) . . . . ?
C61 N2 C10 C9 172.37(13) . . . . ?
C8 C9 C10 O3 7.7(2) . . . . ?
C24 C9 C10 O3 -177.02(15) . . . . ?
C8 C9 C10 N2 -170.67(14) . . . . ?
C24 C9 C10 N2 4.6(2) . . . . ?
C10 N2 C11 O4 178.55(16) . . . . ?
C61 N2 C11 O4 2.4(2) . . . . ?
C10 N2 C11 C12 -0.4(2) . . . . ?
C61 N2 C11 C12 -176.59(13) . . . . ?
O4 C11 C12 C13 5.2(2) . . . . ?
N2 C11 C12 C13 -175.81(14) . . . . ?
O4 C11 C12 C24 -174.92(16) . . . . ?
N2 C11 C12 C24 4.0(2) . . . . ?
C24 C12 C13 C14 6.6(2) . . . . ?
C11 C12 C13 C14 -173.55(14) . . . . ?
C12 C13 C14 C15 3.4(2) . . . . ?
C12 C13 C14 C37 -174.45(13) . . . . ?
C13 C14 C15 C23 -14.9(2) . . . . ?
C37 C14 C15 C23 162.88(13) . . . . ?
C13 C14 C15 C16 163.51(13) . . . . ?
C37 C14 C15 C16 -18.7(2) . . . . ?
C14 C15 C16 C17 -30.7(2) . . . . ?
C23 C15 C16 C17 147.73(14) . . . . ?
C14 C15 C16 C22 149.12(14) . . . . ?
C23 C15 C16 C22 -32.46(18) . . . . ?
C22 C16 C17 C18 -12.9(2) . . . . ?
C15 C16 C17 C18 166.92(14) . . . . ?
C22 C16 C17 C43 161.00(14) . . . . ?
C15 C16 C17 C43 -19.2(2) . . . . ?
C16 C17 C18 C19 3.5(2) . . . . ?
C43 C17 C18 C19 -170.72(14) . . . . ?
C17 C18 C19 C21 4.4(2) . . . . ?
C17 C18 C19 C20 178.92(14) . . . . ?
C1 N1 C20 O2 -177.64(15) . . . . ?
C49 N1 C20 O2 -0.4(2) . . . . ?
C1 N1 C20 C19 1.7(2) . . . . ?
C49 N1 C20 C19 178.89(13) . . . . ?
C18 C19 C20 O2 1.8(2) . . . . ?
C21 C19 C20 O2 176.30(15) . . . . ?
C18 C19 C20 N1 -177.48(14) . . . . ?
C21 C19 C20 N1 -3.0(2) . . . . ?
C18 C19 C21 C2 176.90(14) . . . . ?
C20 C19 C21 C2 2.4(2) . . . . ?
C18 C19 C21 C22 -2.7(2) . . . . ?
C20 C19 C21 C22 -177.21(13) . . . . ?
C3 C2 C21 C19 176.48(14) . . . . ?
C1 C2 C21 C19 -0.4(2) . . . . ?
C3 C2 C21 C22 -3.9(2) . . . . ?
C1 C2 C21 C22 179.23(13) . . . . ?
C19 C21 C22 C16 -6.7(2) . . . . ?
C2 C21 C22 C16 173.66(13) . . . . ?
C19 C21 C22 C5 172.04(13) . . . . ?
C2 C21 C22 C5 -7.6(2) . . . . ?
C17 C16 C22 C21 14.5(2) . . . . ?
C15 C16 C22 C21 -165.31(13) . . . . ?
C17 C16 C22 C5 -164.20(13) . . . . ?
C15 C16 C22 C5 16.0(2) . . . . ?
C4 C5 C22 C21 16.7(2) . . . . ?
C6 C5 C22 C21 -161.97(13) . . . . ?
C4 C5 C22 C16 -164.63(13) . . . . ?
C6 C5 C22 C16 16.7(2) . . . . ?
C7 C6 C23 C24 15.6(2) . . . . ?
C5 C6 C23 C24 -165.44(13) . . . . ?
C7 C6 C23 C15 -162.34(13) . . . . ?
C5 C6 C23 C15 16.6(2) . . . . ?
C14 C15 C23 C24 16.7(2) . . . . ?
C16 C15 C23 C24 -161.84(13) . . . . ?
C14 C15 C23 C6 -165.39(13) . . . . ?
C16 C15 C23 C6 16.1(2) . . . . ?
C13 C12 C24 C23 -4.8(2) . . . . ?
C11 C12 C24 C23 175.36(14) . . . . ?
C13 C12 C24 C9 176.65(14) . . . . ?
C11 C12 C24 C9 -3.2(2) . . . . ?
C6 C23 C24 C12 175.27(13) . . . . ?
C15 C23 C24 C12 -6.7(2) . . . . ?
C6 C23 C24 C9 -6.2(2) . . . . ?
C15 C23 C24 C9 171.82(13) . . . . ?
C8 C9 C24 C12 174.02(14) . . . . ?
C10 C9 C24 C12 -1.3(2) . . . . ?
C8 C9 C24 C23 -4.5(2) . . . . ?
C10 C9 C24 C23 -179.79(13) . . . . ?
C5 C4 C25 C26 142.25(15) . . . . ?
C3 C4 C25 C26 -41.2(2) . . . . ?
C5 C4 C25 C30 -41.5(2) . . . . ?
C3 C4 C25 C30 135.03(15) . . . . ?
C30 C25 C26 C27 0.7(2) . . . . ?
C4 C25 C26 C27 176.97(14) . . . . ?
C25 C26 C27 C28 0.0(2) . . . . ?
C26 C27 C28 C29 -0.5(2) . . . . ?
C27 C28 C29 C30 0.3(2) . . . . ?
C28 C29 C30 C25 0.4(2) . . . . ?
C26 C25 C30 C29 -0.8(2) . . . . ?
C4 C25 C30 C29 -177.19(14) . . . . ?
C6 C7 C31 C36 145.80(14) . . . . ?
C8 C7 C31 C36 -39.3(2) . . . . ?
C6 C7 C31 C32 -38.3(2) . . . . ?
C8 C7 C31 C32 136.59(14) . . . . ?
C36 C31 C32 C33 -2.7(2) . . . . ?
C7 C31 C32 C33 -178.71(14) . . . . ?
C31 C32 C33 C34 1.2(2) . . . . ?
C32 C33 C34 C35 1.0(2) . . . . ?
C33 C34 C35 C36 -1.6(2) . . . . ?
C34 C35 C36 C31 0.0(2) . . . . ?
C32 C31 C36 C35 2.1(2) . . . . ?
C7 C31 C36 C35 178.04(13) . . . . ?
C15 C14 C37 C38 144.27(15) . . . . ?
C13 C14 C37 C38 -38.0(2) . . . . ?
C15 C14 C37 C42 -37.8(2) . . . . ?
C13 C14 C37 C42 139.93(14) . . . . ?
C42 C37 C38 C39 3.2(2) . . . . ?
C14 C37 C38 C39 -178.79(14) . . . . ?
C37 C38 C39 C40 -0.6(2) . . . . ?
C38 C39 C40 C41 -1.7(3) . . . . ?
C39 C40 C41 C42 1.3(3) . . . . ?
C40 C41 C42 C37 1.4(2) . . . . ?
C38 C37 C42 C41 -3.6(2) . . . . ?
C14 C37 C42 C41 178.39(14) . . . . ?
C18 C17 C43 C44 132.39(15) . . . . ?
C16 C17 C43 C44 -41.6(2) . . . . ?
C18 C17 C43 C48 -42.6(2) . . . . ?
C16 C17 C43 C48 143.41(15) . . . . ?
C48 C43 C44 C45 -0.6(2) . . . . ?
C17 C43 C44 C45 -175.68(14) . . . . ?
C43 C44 C45 C46 0.2(2) . . . . ?
C44 C45 C46 C47 0.0(3) . . . . ?
C45 C46 C47 C48 0.2(3) . . . . ?
C46 C47 C48 C43 -0.6(2) . . . . ?
C44 C43 C48 C47 0.8(2) . . . . ?
C17 C43 C48 C47 175.79(14) . . . . ?
C1 N1 C49 C54 -98.76(17) . . . . ?
C20 N1 C49 C54 83.80(17) . . . . ?
C1 N1 C49 C50 84.03(17) . . . . ?
C20 N1 C49 C50 -93.42(17) . . . . ?
C54 C49 C50 C51 -4.6(2) . . . . ?
N1 C49 C50 C51 172.51(14) . . . . ?
C54 C49 C50 C55 176.01(15) . . . . ?
N1 C49 C50 C55 -6.9(2) . . . . ?
C49 C50 C51 C52 0.4(2) . . . . ?
C55 C50 C51 C52 179.82(16) . . . . ?
C50 C51 C52 C53 2.8(3) . . . . ?
C51 C52 C53 C54 -2.0(3) . . . . ?
C52 C53 C54 C49 -1.9(2) . . . . ?
C52 C53 C54 C58 176.80(16) . . . . ?
C50 C49 C54 C53 5.3(2) . . . . ?
N1 C49 C54 C53 -171.76(14) . . . . ?
C50 C49 C54 C58 -173.37(15) . . . . ?
N1 C49 C54 C58 9.6(2) . . . . ?
C49 C50 C55 C57 112.52(17) . . . . ?
C51 C50 C55 C57 -66.9(2) . . . . ?
C49 C50 C55 C56 -123.85(17) . . . . ?
C51 C50 C55 C56 56.7(2) . . . . ?
C53 C54 C58 C60 70.5(2) . . . . ?
C49 C54 C58 C60 -110.86(19) . . . . ?
C53 C54 C58 C59 -54.0(2) . . . . ?
C49 C54 C58 C59 124.60(17) . . . . ?
C10 N2 C61 C62 100.18(17) . . . . ?
C11 N2 C61 C62 -83.32(18) . . . . ?
C10 N2 C61 C66 -79.06(18) . . . . ?
C11 N2 C61 C66 97.44(17) . . . . ?
C66 C61 C62 C63 -0.8(2) . . . . ?
N2 C61 C62 C63 -179.98(13) . . . . ?
C66 C61 C62 C67 177.90(14) . . . . ?
N2 C61 C62 C67 -1.3(2) . . . . ?
C61 C62 C63 C64 0.8(2) . . . . ?
C67 C62 C63 C64 -177.88(15) . . . . ?
C62 C63 C64 C65 -0.6(3) . . . . ?
C63 C64 C65 C66 0.3(3) . . . . ?
C64 C65 C66 C61 -0.2(2) . . . . ?
C64 C65 C66 C70 178.53(15) . . . . ?
C62 C61 C66 C65 0.5(2) . . . . ?
N2 C61 C66 C65 179.66(13) . . . . ?
C62 C61 C66 C70 -178.21(15) . . . . ?
N2 C61 C66 C70 1.0(2) . . . . ?
C61 C62 C67 C68 -125.03(16) . . . . ?
C63 C62 C67 C68 53.62(19) . . . . ?
C61 C62 C67 C69 111.30(18) . . . . ?
C63 C62 C67 C69 -70.1(2) . . . . ?
C65 C66 C70 C71 67.7(2) . . . . ?
C61 C66 C70 C71 -113.6(2) . . . . ?
C65 C66 C70 C72 -54.8(2) . . . . ?
C61 C66 C70 C72 123.84(19) . . . . ?
C74 C75 C76 C77 179.3(6) . . . . ?
C75 C76 C77 C78 -178.2(5) . . . . ?
C76 C77 C78 C79 -178.2(5) . . . . ?

_refine_diff_density_max         0.435
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_Rac-1b
_database_code_depnum_ccdc_archive 'CCDC 2106434'
loop_
_audit_author_name
_audit_author_address
'Olga Anhalt'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2021-08-30 deposited with the CCDC.	2021-10-07 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         'C56 H42 N2 O4, C H Cl3'
_chemical_formula_sum            'C57 H43 Cl3 N2 O4'
_chemical_formula_weight         926.28

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

_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                   12.4343(7)
_cell_length_b                   12.6105(7)
_cell_length_c                   16.4663(10)
_cell_angle_alpha                101.657(3)
_cell_angle_beta                 90.456(3)
_cell_angle_gamma                118.044(3)
_cell_volume                     2215.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      72.29

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    2.296
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6108
_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            42947
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.760
_diffrn_reflns_theta_max         72.452
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8740
_reflns_number_gt                7868
_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-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0538P)²+1.4262P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8740
_refine_ls_number_parameters     626
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1078
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.030
_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
N1 N 0.66565(12) 0.58494(13) 0.98075(8) 0.0210(3) Uani 1 1 d . . . . .
N2 N 0.10156(12) 0.53536(12) 0.42264(8) 0.0187(3) Uani 1 1 d . . . . .
O1 O 0.62630(12) 0.72888(12) 1.06120(7) 0.0301(3) Uani 1 1 d . . . . .
O2 O 0.70463(12) 0.43983(12) 0.90057(8) 0.0311(3) Uani 1 1 d . . . . .
O3 O 0.05464(11) 0.33621(10) 0.36832(7) 0.0233(2) Uani 1 1 d . . . . .
O4 O 0.13927(12) 0.73110(11) 0.48114(7) 0.0261(3) Uani 1 1 d . . . . .
C1 C 0.64806(15) 0.49735(15) 0.90731(10) 0.0218(3) Uani 1 1 d . . . . .
C2 C 0.55974(14) 0.48127(14) 0.83897(10) 0.0195(3) Uani 1 1 d . . . . .
C3 C 0.54100(14) 0.40024(14) 0.76386(10) 0.0197(3) Uani 1 1 d . . . . .
H3 H 0.584411 0.354577 0.757155 0.024 Uiso 1 1 calc R U . . .
C4 C 0.45942(14) 0.38294(14) 0.69665(9) 0.0179(3) Uani 1 1 d . . . . .
C5 C 0.39324(13) 0.44855(13) 0.70672(9) 0.0170(3) Uani 1 1 d . . . . .
C6 C 0.29545(13) 0.42946(14) 0.64512(9) 0.0165(3) Uani 1 1 d . . . . .
C7 C 0.21495(14) 0.31635(14) 0.59018(9) 0.0180(3) Uani 1 1 d . . . . .
C8 C 0.15288(14) 0.31818(14) 0.51867(9) 0.0186(3) Uani 1 1 d . . . . .
H8 H 0.103116 0.242742 0.479073 0.022 Uiso 1 1 calc R U . . .
C9 C 0.16244(14) 0.42605(14) 0.50474(9) 0.0180(3) Uani 1 1 d . . . . .
C10 C 0.10266(14) 0.42633(14) 0.42684(9) 0.0186(3) Uani 1 1 d . . . . .
C11 C 0.15201(14) 0.64333(14) 0.48695(9) 0.0195(3) Uani 1 1 d . . . . .
C12 C 0.21988(14) 0.64341(14) 0.56087(9) 0.0176(3) Uani 1 1 d . . . . .
C13 C 0.28266(14) 0.75048(14) 0.62185(9) 0.0182(3) Uani 1 1 d . . . . .
H13 H 0.284385 0.823948 0.614263 0.022 Uiso 1 1 calc R U . . .
C14 C 0.34452(14) 0.75420(14) 0.69527(9) 0.0173(3) Uani 1 1 d . . . . .
C15 C 0.33550(13) 0.64340(14) 0.70833(9) 0.0165(3) Uani 1 1 d . . . . .
C16 C 0.37686(13) 0.62909(13) 0.78768(9) 0.0169(3) Uani 1 1 d . . . . .
C17 C 0.37758(14) 0.69552(14) 0.86771(9) 0.0180(3) Uani 1 1 d . . . . .
C18 C 0.45157(14) 0.70034(14) 0.93526(9) 0.0197(3) Uani 1 1 d . . . . .
H18 H 0.455499 0.747779 0.989050 0.024 Uiso 1 1 calc R U . . .
C19 C 0.51825(14) 0.63791(14) 0.92506(9) 0.0193(3) Uani 1 1 d . . . . .
C20 C 0.60550(15) 0.65561(15) 0.99472(10) 0.0217(3) Uani 1 1 d . . . . .
C21 C 0.50074(14) 0.55413(14) 0.84874(9) 0.0181(3) Uani 1 1 d . . . . .
C22 C 0.42306(14) 0.54349(14) 0.78090(9) 0.0174(3) Uani 1 1 d . . . . .
C23 C 0.28556(13) 0.53662(14) 0.64058(9) 0.0166(3) Uani 1 1 d . . . . .
C24 C 0.22316(13) 0.53582(14) 0.56802(9) 0.0170(3) Uani 1 1 d . . . . .
C25 C 0.45511(14) 0.29967(14) 0.61702(10) 0.0187(3) Uani 1 1 d . . . . .
C26 C 0.44521(14) 0.18469(15) 0.61707(10) 0.0209(3) Uani 1 1 d . . . . .
H26 H 0.440031 0.159398 0.668124 0.025 Uiso 1 1 calc R U . . .
C27 C 0.44286(15) 0.10695(15) 0.54337(11) 0.0243(3) Uani 1 1 d . . . . .
H27 H 0.434587 0.028305 0.543997 0.029 Uiso 1 1 calc R U . . .
C28 C 0.45262(16) 0.14423(16) 0.46867(11) 0.0261(3) Uani 1 1 d . . . . .
H28 H 0.450205 0.090848 0.418054 0.031 Uiso 1 1 calc R U . . .
C29 C 0.46589(15) 0.25969(16) 0.46826(10) 0.0252(3) Uani 1 1 d . . . . .
H29 H 0.474251 0.285941 0.417411 0.030 Uiso 1 1 calc R U . . .
C30 C 0.46701(14) 0.33712(15) 0.54185(10) 0.0214(3) Uani 1 1 d . . . . .
H30 H 0.475926 0.415944 0.541024 0.026 Uiso 1 1 calc R U . . .
C31 C 0.18718(14) 0.19529(14) 0.60632(10) 0.0197(3) Uani 1 1 d . . . . .
C32 C 0.17809(14) 0.17780(15) 0.68767(10) 0.0228(3) Uani 1 1 d . . . . .
H32 H 0.191634 0.244569 0.732862 0.027 Uiso 1 1 calc R U . . .
C33 C 0.14939(16) 0.06349(16) 0.70300(12) 0.0283(4) Uani 1 1 d . . . . .
H33 H 0.144962 0.052988 0.758631 0.034 Uiso 1 1 calc R U . . .
C34 C 0.12720(15) -0.03533(15) 0.63728(13) 0.0297(4) Uani 1 1 d . . . . .
H34 H 0.107113 -0.113535 0.647759 0.036 Uiso 1 1 calc R U . . .
C35 C 0.13451(15) -0.01929(15) 0.55635(12) 0.0284(4) Uani 1 1 d . . . . .
H35 H 0.119522 -0.086773 0.511311 0.034 Uiso 1 1 calc R U . . .
C36 C 0.16354(15) 0.09458(15) 0.54056(11) 0.0231(3) Uani 1 1 d . . . . .
H36 H 0.167413 0.104277 0.484743 0.028 Uiso 1 1 calc R U . . .
C37 C 0.42302(14) 0.87759(14) 0.75092(9) 0.0182(3) Uani 1 1 d . . . . .
C38 C 0.38340(15) 0.96574(14) 0.76866(9) 0.0212(3) Uani 1 1 d . . . . .
H38 H 0.302753 0.944751 0.747728 0.025 Uiso 1 1 calc R U . . .
C39 C 0.46090(17) 1.08426(15) 0.81679(10) 0.0250(3) Uani 1 1 d . . . . .
H39 H 0.432603 1.143156 0.829121 0.030 Uiso 1 1 calc R U . . .
C40 C 0.57851(17) 1.11586(15) 0.84641(10) 0.0266(4) Uani 1 1 d . . . . .
H40 H 0.631513 1.196665 0.878985 0.032 Uiso 1 1 calc R U . . .
C41 C 0.61974(16) 1.02896(16) 0.82849(10) 0.0253(3) Uani 1 1 d . . . . .
H41 H 0.700945 1.050941 0.848825 0.030 Uiso 1 1 calc R U . . .
C42 C 0.54293(15) 0.91114(14) 0.78133(9) 0.0204(3) Uani 1 1 d . . . . .
H42 H 0.571653 0.852546 0.769454 0.024 Uiso 1 1 calc R U . . .
C43 C 0.30013(14) 0.75680(14) 0.88417(9) 0.0187(3) Uani 1 1 d . . . . .
C44 C 0.18081(15) 0.69964(15) 0.84414(10) 0.0220(3) Uani 1 1 d . . . . .
H44 H 0.148816 0.620927 0.806599 0.026 Uiso 1 1 calc R U . . .
C45 C 0.10806(16) 0.75651(17) 0.85851(11) 0.0277(4) Uani 1 1 d . . . . .
H45 H 0.027348 0.717268 0.830131 0.033 Uiso 1 1 calc R U . . .
C46 C 0.15333(17) 0.87065(17) 0.91434(11) 0.0290(4) Uani 1 1 d . . . . .
H46 H 0.104196 0.910212 0.923502 0.035 Uiso 1 1 calc R U . . .
C47 C 0.27035(17) 0.92666(16) 0.95665(10) 0.0263(3) Uani 1 1 d . . . . .
H47 H 0.300892 1.003878 0.995784 0.032 Uiso 1 1 calc R U . . .
C48 C 0.34307(15) 0.86981(15) 0.94180(10) 0.0217(3) Uani 1 1 d . . . . .
H48 H 0.423017 0.908409 0.971276 0.026 Uiso 1 1 calc R U . . .
C49 C 0.76261(16) 0.61161(17) 1.04622(10) 0.0259(3) Uani 1 1 d D . . . .
H49A H 0.775095 0.538711 1.041337 0.031 Uiso 0.892(5) 1 calc R U P A 1
H49B H 0.737329 0.629221 1.102018 0.031 Uiso 0.892(5) 1 calc R U P A 1
H49C H 0.755816 0.665659 1.096311 0.031 Uiso 0.108(5) 1 calc R U P A 2
H49D H 0.742640 0.532565 1.060960 0.031 Uiso 0.108(5) 1 calc R U P A 2
C50A C 0.88318(19) 0.7237(2) 1.03684(14) 0.0279(5) Uani 0.892(5) 1 d D . P A 1
H50A H 0.902257 0.709268 0.978688 0.033 Uiso 0.892(5) 1 calc R U P A 1
H50B H 0.872019 0.797805 1.047414 0.033 Uiso 0.892(5) 1 calc R U P A 1
C51A C 0.99147(19) 0.7484(2) 1.09654(13) 0.0332(6) Uani 0.892(5) 1 d D . P A 1
H51A H 1.060039 0.831756 1.097948 0.040 Uiso 0.892(5) 1 calc R U P A 1
H51B H 0.966753 0.747808 1.153524 0.040 Uiso 0.892(5) 1 calc R U P A 1
C52A C 1.0364(3) 0.6542(3) 1.07228(16) 0.0369(6) Uani 0.892(5) 1 d D . P A 1
H52A H 1.062354 0.655137 1.016273 0.055 Uiso 0.892(5) 1 calc R U P A 1
H52B H 0.969813 0.571687 1.072508 0.055 Uiso 0.892(5) 1 calc R U P A 1
H52C H 1.105977 0.675280 1.112451 0.055 Uiso 0.892(5) 1 calc R U P A 1
C50B C 0.8900(12) 0.668(2) 1.0316(11) 0.039(5) Uani 0.108(5) 1 d D . P A 2
H50C H 0.923829 0.758627 1.041523 0.047 Uiso 0.108(5) 1 calc R U P A 2
H50D H 0.896481 0.636401 0.972755 0.047 Uiso 0.108(5) 1 calc R U P A 2
C51B C 0.9642(18) 0.639(2) 1.0894(12) 0.043(6) Uani 0.108(5) 1 d D . P A 2
H51C H 0.967521 0.683388 1.147222 0.052 Uiso 0.108(5) 1 calc R U P A 2
H51D H 0.918991 0.549826 1.087082 0.052 Uiso 0.108(5) 1 calc R U P A 2
C52B C 1.0948(19) 0.673(3) 1.0718(15) 0.048(7) Uani 0.108(5) 1 d D . P A 2
H52D H 1.096370 0.649687 1.011468 0.071 Uiso 0.108(5) 1 calc R U P A 2
H52E H 1.124003 0.628424 1.100187 0.071 Uiso 0.108(5) 1 calc R U P A 2
H52F H 1.148083 0.762065 1.092313 0.071 Uiso 0.108(5) 1 calc R U P A 2
C53 C 0.04036(15) 0.53622(15) 0.34547(9) 0.0209(3) Uani 1 1 d . . . . .
H53A H 0.007060 0.594325 0.359526 0.025 Uiso 1 1 calc R U . . .
H53B H -0.029482 0.452729 0.322457 0.025 Uiso 1 1 calc R U . . .
C54 C 0.12637(16) 0.57376(16) 0.27914(10) 0.0242(3) Uani 1 1 d . . . . .
H54A H 0.076989 0.557544 0.226204 0.029 Uiso 1 1 calc R U . . .
H54B H 0.165743 0.520640 0.269622 0.029 Uiso 1 1 calc R U . . .
C55 C 0.22661(16) 0.70846(16) 0.30010(11) 0.0280(4) Uani 1 1 d . . . . .
H55A H 0.275152 0.725236 0.353553 0.034 Uiso 1 1 calc R U . . .
H55B H 0.282491 0.721160 0.256236 0.034 Uiso 1 1 calc R U . . .
C56 C 0.17970(18) 0.80155(17) 0.30752(12) 0.0316(4) Uani 1 1 d . . . . .
H56A H 0.133260 0.787352 0.254458 0.047 Uiso 1 1 calc R U . . .
H56B H 0.249421 0.885496 0.320876 0.047 Uiso 1 1 calc R U . . .
H56C H 0.126252 0.791709 0.351993 0.047 Uiso 1 1 calc R U . . .
C57 C 0.17546(17) 0.19727(18) 0.26595(12) 0.0312(4) Uani 1 1 d . . . . .
H57 H 0.102563 0.204222 0.285419 0.037 Uiso 1 1 calc R U . . .
Cl1 Cl 0.30896(4) 0.33430(4) 0.31271(3) 0.03909(12) Uani 1 1 d . . . . .
Cl2 Cl 0.17452(4) 0.06993(5) 0.29463(3) 0.04076(13) Uani 1 1 d . . . . .
Cl3 Cl 0.16615(6) 0.17675(7) 0.15629(3) 0.05630(16) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C20 1.398(2) . ?
N1 C1 1.400(2) . ?
N1 C49 1.4767(19) . ?
N2 C10 1.397(2) . ?
N2 C11 1.404(2) . ?
N2 C53 1.4805(18) . ?
O1 C20 1.217(2) . ?
O2 C1 1.217(2) . ?
O3 C10 1.2194(19) . ?
O4 C11 1.211(2) . ?
C1 C2 1.481(2) . ?
C2 C3 1.374(2) . ?
C2 C21 1.409(2) . ?
C3 C4 1.406(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.406(2) . ?
C4 C25 1.488(2) . ?
C5 C22 1.431(2) . ?
C5 C6 1.474(2) . ?
C6 C7 1.406(2) . ?
C6 C23 1.430(2) . ?
C7 C8 1.413(2) . ?
C7 C31 1.480(2) . ?
C8 C9 1.375(2) . ?
C8 H8 0.9500 . ?
C9 C24 1.412(2) . ?
C9 C10 1.479(2) . ?
C11 C12 1.475(2) . ?
C12 C13 1.374(2) . ?
C12 C24 1.405(2) . ?
C13 C14 1.409(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.409(2) . ?
C14 C37 1.482(2) . ?
C15 C23 1.428(2) . ?
C15 C16 1.475(2) . ?
C16 C17 1.409(2) . ?
C16 C22 1.429(2) . ?
C17 C18 1.411(2) . ?
C17 C43 1.489(2) . ?
C18 C19 1.378(2) . ?
C18 H18 0.9500 . ?
C19 C21 1.409(2) . ?
C19 C20 1.480(2) . ?
C21 C22 1.414(2) . ?
C23 C24 1.415(2) . ?
C25 C26 1.397(2) . ?
C25 C30 1.397(2) . ?
C26 C27 1.388(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.398(2) . ?
C31 C36 1.400(2) . ?
C32 C33 1.391(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.396(2) . ?
C37 C42 1.401(2) . ?
C38 C39 1.395(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.397(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.394(2) . ?
C43 C48 1.395(2) . ?
C44 C45 1.391(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.391(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50B 1.445(13) . ?
C49 C50A 1.539(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C50A C51A 1.529(3) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C51A C52A 1.522(3) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C50B C51B 1.524(14) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C51B C52B 1.521(15) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53 C54 1.521(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.524(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.523(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 Cl1 1.7548(19) . ?
C57 Cl2 1.7581(19) . ?
C57 Cl3 1.7665(19) . ?
C57 H57 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
C20 N1 C1 125.41(13) . . ?
C20 N1 C49 117.30(13) . . ?
C1 N1 C49 117.11(13) . . ?
C10 N2 C11 124.77(12) . . ?
C10 N2 C53 117.59(12) . . ?
C11 N2 C53 117.63(12) . . ?
O2 C1 N1 120.98(14) . . ?
O2 C1 C2 122.63(15) . . ?
N1 C1 C2 116.38(13) . . ?
C3 C2 C21 119.83(14) . . ?
C3 C2 C1 119.73(14) . . ?
C21 C2 C1 120.32(14) . . ?
C2 C3 C4 121.91(14) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 119.29(14) . . ?
C5 C4 C25 124.39(13) . . ?
C3 C4 C25 116.22(13) . . ?
C4 C5 C22 118.83(13) . . ?
C4 C5 C6 124.91(13) . . ?
C22 C5 C6 116.24(13) . . ?
C7 C6 C23 118.51(13) . . ?
C7 C6 C5 125.27(13) . . ?
C23 C6 C5 116.20(13) . . ?
C6 C7 C8 118.51(14) . . ?
C6 C7 C31 122.89(13) . . ?
C8 C7 C31 118.51(13) . . ?
C9 C8 C7 121.89(14) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C24 119.34(14) . . ?
C8 C9 C10 120.70(14) . . ?
C24 C9 C10 119.82(13) . . ?
O3 C10 N2 120.24(14) . . ?
O3 C10 C9 122.70(14) . . ?
N2 C10 C9 117.06(13) . . ?
O4 C11 N2 120.86(14) . . ?
O4 C11 C12 122.44(14) . . ?
N2 C11 C12 116.70(13) . . ?
C13 C12 C24 120.09(14) . . ?
C13 C12 C11 119.53(14) . . ?
C24 C12 C11 120.35(14) . . ?
C12 C13 C14 121.76(14) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C15 118.76(14) . . ?
C13 C14 C37 116.88(13) . . ?
C15 C14 C37 124.19(13) . . ?
C14 C15 C23 119.02(13) . . ?
C14 C15 C16 124.61(13) . . ?
C23 C15 C16 116.36(13) . . ?
C17 C16 C22 118.73(13) . . ?
C17 C16 C15 125.09(13) . . ?
C22 C16 C15 116.15(13) . . ?
C16 C17 C18 118.48(14) . . ?
C16 C17 C43 122.60(13) . . ?
C18 C17 C43 118.88(13) . . ?
C19 C18 C17 121.58(14) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C21 119.83(14) . . ?
C18 C19 C20 120.32(14) . . ?
C21 C19 C20 119.82(14) . . ?
O1 C20 N1 120.54(14) . . ?
O1 C20 C19 122.53(15) . . ?
N1 C20 C19 116.92(13) . . ?
C2 C21 C19 121.02(14) . . ?
C2 C21 C22 119.57(14) . . ?
C19 C21 C22 119.41(14) . . ?
C21 C22 C16 119.06(14) . . ?
C21 C22 C5 119.63(14) . . ?
C16 C22 C5 121.31(13) . . ?
C24 C23 C15 119.46(13) . . ?
C24 C23 C6 119.23(13) . . ?
C15 C23 C6 121.30(13) . . ?
C12 C24 C9 120.88(14) . . ?
C12 C24 C23 119.52(13) . . ?
C9 C24 C23 119.57(14) . . ?
C26 C25 C30 118.80(14) . . ?
C26 C25 C4 120.21(14) . . ?
C30 C25 C4 120.91(14) . . ?
C27 C26 C25 120.74(15) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 119.96(15) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 119.76(15) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.34(15) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 120.35(15) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C32 C31 C36 118.63(15) . . ?
C32 C31 C7 120.30(14) . . ?
C36 C31 C7 121.00(14) . . ?
C33 C32 C31 120.55(16) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.21(17) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 119.64(15) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.50(16) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 120.45(16) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C38 C37 C42 118.66(14) . . ?
C38 C37 C14 121.16(14) . . ?
C42 C37 C14 119.98(14) . . ?
C39 C38 C37 120.74(15) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C40 C39 C38 119.95(15) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 119.93(15) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.31(16) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C37 120.41(15) . . ?
C41 C42 H42 119.8 . . ?
C37 C42 H42 119.8 . . ?
C44 C43 C48 118.51(14) . . ?
C44 C43 C17 120.28(14) . . ?
C48 C43 C17 121.17(14) . . ?
C45 C44 C43 120.76(15) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C46 C45 C44 120.03(16) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 119.82(16) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 119.98(16) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C43 120.84(15) . . ?
C47 C48 H48 119.6 . . ?
C43 C48 H48 119.6 . . ?
C50B C49 N1 120.6(7) . . ?
N1 C49 C50A 109.79(15) . . ?
N1 C49 H49A 109.7 . . ?
C50A C49 H49A 109.7 . . ?
N1 C49 H49B 109.7 . . ?
C50A C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
C50B C49 H49C 107.2 . . ?
N1 C49 H49C 107.2 . . ?
C50B C49 H49D 107.2 . . ?
N1 C49 H49D 107.2 . . ?
H49C C49 H49D 106.8 . . ?
C51A C50A C49 112.80(18) . . ?
C51A C50A H50A 109.0 . . ?
C49 C50A H50A 109.0 . . ?
C51A C50A H50B 109.0 . . ?
C49 C50A H50B 109.0 . . ?
H50A C50A H50B 107.8 . . ?
C52A C51A C50A 113.30(19) . . ?
C52A C51A H51A 108.9 . . ?
C50A C51A H51A 108.9 . . ?
C52A C51A H51B 108.9 . . ?
C50A C51A H51B 108.9 . . ?
H51A C51A H51B 107.7 . . ?
C51A C52A H52A 109.5 . . ?
C51A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C51A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C49 C50B C51B 110.5(15) . . ?
C49 C50B H50C 109.6 . . ?
C51B C50B H50C 109.6 . . ?
C49 C50B H50D 109.6 . . ?
C51B C50B H50D 109.6 . . ?
H50C C50B H50D 108.1 . . ?
C52B C51B C50B 116.9(18) . . ?
C52B C51B H51C 108.1 . . ?
C50B C51B H51C 108.1 . . ?
C52B C51B H51D 108.1 . . ?
C50B C51B H51D 108.1 . . ?
H51C C51B H51D 107.3 . . ?
C51B C52B H52D 109.5 . . ?
C51B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C51B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
N2 C53 C54 112.77(13) . . ?
N2 C53 H53A 109.0 . . ?
C54 C53 H53A 109.0 . . ?
N2 C53 H53B 109.0 . . ?
C54 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C53 C54 C55 114.97(14) . . ?
C53 C54 H54A 108.5 . . ?
C55 C54 H54A 108.5 . . ?
C53 C54 H54B 108.5 . . ?
C55 C54 H54B 108.5 . . ?
H54A C54 H54B 107.5 . . ?
C56 C55 C54 114.52(15) . . ?
C56 C55 H55A 108.6 . . ?
C54 C55 H55A 108.6 . . ?
C56 C55 H55B 108.6 . . ?
C54 C55 H55B 108.6 . . ?
H55A C55 H55B 107.6 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Cl1 C57 Cl2 110.67(10) . . ?
Cl1 C57 Cl3 109.57(10) . . ?
Cl2 C57 Cl3 110.46(10) . . ?
Cl1 C57 H57 108.7 . . ?
Cl2 C57 H57 108.7 . . ?
Cl3 C57 H57 108.7 . . ?

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
C20 N1 C1 O2 179.99(16) . . . . ?
C49 N1 C1 O2 5.0(2) . . . . ?
C20 N1 C1 C2 1.2(2) . . . . ?
C49 N1 C1 C2 -173.80(14) . . . . ?
O2 C1 C2 C3 -1.2(3) . . . . ?
N1 C1 C2 C3 177.62(14) . . . . ?
O2 C1 C2 C21 -177.17(16) . . . . ?
N1 C1 C2 C21 1.6(2) . . . . ?
C21 C2 C3 C4 -3.1(2) . . . . ?
C1 C2 C3 C4 -179.10(14) . . . . ?
C2 C3 C4 C5 -1.2(2) . . . . ?
C2 C3 C4 C25 175.51(14) . . . . ?
C3 C4 C5 C22 8.5(2) . . . . ?
C25 C4 C5 C22 -167.85(14) . . . . ?
C3 C4 C5 C6 -173.00(14) . . . . ?
C25 C4 C5 C6 10.6(2) . . . . ?
C4 C5 C6 C7 31.5(2) . . . . ?
C22 C5 C6 C7 -149.95(15) . . . . ?
C4 C5 C6 C23 -146.75(15) . . . . ?
C22 C5 C6 C23 31.76(19) . . . . ?
C23 C6 C7 C8 17.6(2) . . . . ?
C5 C6 C7 C8 -160.62(14) . . . . ?
C23 C6 C7 C31 -158.90(14) . . . . ?
C5 C6 C7 C31 22.8(2) . . . . ?
C6 C7 C8 C9 -4.7(2) . . . . ?
C31 C7 C8 C9 172.02(14) . . . . ?
C7 C8 C9 C24 -8.0(2) . . . . ?
C7 C8 C9 C10 176.19(14) . . . . ?
C11 N2 C10 O3 178.73(14) . . . . ?
C53 N2 C10 O3 0.1(2) . . . . ?
C11 N2 C10 C9 -0.5(2) . . . . ?
C53 N2 C10 C9 -179.11(13) . . . . ?
C8 C9 C10 O3 -8.3(2) . . . . ?
C24 C9 C10 O3 175.98(14) . . . . ?
C8 C9 C10 N2 170.97(14) . . . . ?
C24 C9 C10 N2 -4.8(2) . . . . ?
C10 N2 C11 O4 -174.33(15) . . . . ?
C53 N2 C11 O4 4.3(2) . . . . ?
C10 N2 C11 C12 5.5(2) . . . . ?
C53 N2 C11 C12 -175.94(13) . . . . ?
O4 C11 C12 C13 -7.2(2) . . . . ?
N2 C11 C12 C13 172.97(14) . . . . ?
O4 C11 C12 C24 174.42(15) . . . . ?
N2 C11 C12 C24 -5.4(2) . . . . ?
C24 C12 C13 C14 -4.4(2) . . . . ?
C11 C12 C13 C14 177.24(14) . . . . ?
C12 C13 C14 C15 -3.7(2) . . . . ?
C12 C13 C14 C37 171.77(14) . . . . ?
C13 C14 C15 C23 12.4(2) . . . . ?
C37 C14 C15 C23 -162.75(14) . . . . ?
C13 C14 C15 C16 -169.02(14) . . . . ?
C37 C14 C15 C16 15.9(2) . . . . ?
C14 C15 C16 C17 30.7(2) . . . . ?
C23 C15 C16 C17 -150.68(15) . . . . ?
C14 C15 C16 C22 -147.17(15) . . . . ?
C23 C15 C16 C22 31.46(19) . . . . ?
C22 C16 C17 C18 16.4(2) . . . . ?
C15 C16 C17 C18 -161.36(14) . . . . ?
C22 C16 C17 C43 -161.32(14) . . . . ?
C15 C16 C17 C43 20.9(2) . . . . ?
C16 C17 C18 C19 -2.7(2) . . . . ?
C43 C17 C18 C19 175.18(14) . . . . ?
C17 C18 C19 C21 -8.6(2) . . . . ?
C17 C18 C19 C20 173.23(14) . . . . ?
C1 N1 C20 O1 179.33(16) . . . . ?
C49 N1 C20 O1 -5.7(2) . . . . ?
C1 N1 C20 C19 -1.5(2) . . . . ?
C49 N1 C20 C19 173.48(14) . . . . ?
C18 C19 C20 O1 -3.6(3) . . . . ?
C21 C19 C20 O1 178.19(16) . . . . ?
C18 C19 C20 N1 177.23(14) . . . . ?
C21 C19 C20 N1 -1.0(2) . . . . ?
C3 C2 C21 C19 179.96(15) . . . . ?
C1 C2 C21 C19 -4.0(2) . . . . ?
C3 C2 C21 C22 -0.3(2) . . . . ?
C1 C2 C21 C22 175.74(14) . . . . ?
C18 C19 C21 C2 -174.51(14) . . . . ?
C20 C19 C21 C2 3.7(2) . . . . ?
C18 C19 C21 C22 5.7(2) . . . . ?
C20 C19 C21 C22 -176.08(14) . . . . ?
C2 C21 C22 C16 -171.68(14) . . . . ?
C19 C21 C22 C16 8.1(2) . . . . ?
C2 C21 C22 C5 7.7(2) . . . . ?
C19 C21 C22 C5 -172.54(14) . . . . ?
C17 C16 C22 C21 -19.2(2) . . . . ?
C15 C16 C22 C21 158.80(14) . . . . ?
C17 C16 C22 C5 161.44(14) . . . . ?
C15 C16 C22 C5 -20.6(2) . . . . ?
C4 C5 C22 C21 -11.8(2) . . . . ?
C6 C5 C22 C21 169.60(13) . . . . ?
C4 C5 C22 C16 167.55(14) . . . . ?
C6 C5 C22 C16 -11.1(2) . . . . ?
C14 C15 C23 C24 -13.2(2) . . . . ?
C16 C15 C23 C24 168.12(13) . . . . ?
C14 C15 C23 C6 167.94(14) . . . . ?
C16 C15 C23 C6 -10.8(2) . . . . ?
C7 C6 C23 C24 -18.2(2) . . . . ?
C5 C6 C23 C24 160.21(13) . . . . ?
C7 C6 C23 C15 160.69(14) . . . . ?
C5 C6 C23 C15 -20.9(2) . . . . ?
C13 C12 C24 C9 -177.99(14) . . . . ?
C11 C12 C24 C9 0.3(2) . . . . ?
C13 C12 C24 C23 3.6(2) . . . . ?
C11 C12 C24 C23 -178.05(14) . . . . ?
C8 C9 C24 C12 -170.99(14) . . . . ?
C10 C9 C24 C12 4.8(2) . . . . ?
C8 C9 C24 C23 7.4(2) . . . . ?
C10 C9 C24 C23 -176.77(13) . . . . ?
C15 C23 C24 C12 5.1(2) . . . . ?
C6 C23 C24 C12 -175.93(14) . . . . ?
C15 C23 C24 C9 -173.26(13) . . . . ?
C6 C23 C24 C9 5.7(2) . . . . ?
C5 C4 C25 C26 -135.87(16) . . . . ?
C3 C4 C25 C26 47.6(2) . . . . ?
C5 C4 C25 C30 47.4(2) . . . . ?
C3 C4 C25 C30 -129.12(16) . . . . ?
C30 C25 C26 C27 -2.2(2) . . . . ?
C4 C25 C26 C27 -179.08(14) . . . . ?
C25 C26 C27 C28 1.2(2) . . . . ?
C26 C27 C28 C29 0.6(2) . . . . ?
C27 C28 C29 C30 -1.3(3) . . . . ?
C28 C29 C30 C25 0.2(2) . . . . ?
C26 C25 C30 C29 1.6(2) . . . . ?
C4 C25 C30 C29 178.39(14) . . . . ?
C6 C7 C31 C32 36.4(2) . . . . ?
C8 C7 C31 C32 -140.12(15) . . . . ?
C6 C7 C31 C36 -146.77(15) . . . . ?
C8 C7 C31 C36 36.7(2) . . . . ?
C36 C31 C32 C33 1.7(2) . . . . ?
C7 C31 C32 C33 178.59(15) . . . . ?
C31 C32 C33 C34 -1.2(2) . . . . ?
C32 C33 C34 C35 0.4(3) . . . . ?
C33 C34 C35 C36 -0.1(3) . . . . ?
C34 C35 C36 C31 0.7(2) . . . . ?
C32 C31 C36 C35 -1.5(2) . . . . ?
C7 C31 C36 C35 -178.32(14) . . . . ?
C13 C14 C37 C38 43.1(2) . . . . ?
C15 C14 C37 C38 -141.69(16) . . . . ?
C13 C14 C37 C42 -131.74(15) . . . . ?
C15 C14 C37 C42 43.5(2) . . . . ?
C42 C37 C38 C39 -1.0(2) . . . . ?
C14 C37 C38 C39 -175.89(14) . . . . ?
C37 C38 C39 C40 0.9(2) . . . . ?
C38 C39 C40 C41 -0.3(2) . . . . ?
C39 C40 C41 C42 -0.2(2) . . . . ?
C40 C41 C42 C37 0.1(2) . . . . ?
C38 C37 C42 C41 0.5(2) . . . . ?
C14 C37 C42 C41 175.49(14) . . . . ?
C16 C17 C43 C44 38.8(2) . . . . ?
C18 C17 C43 C44 -138.92(15) . . . . ?
C16 C17 C43 C48 -143.50(15) . . . . ?
C18 C17 C43 C48 38.7(2) . . . . ?
C48 C43 C44 C45 2.8(2) . . . . ?
C17 C43 C44 C45 -179.46(15) . . . . ?
C43 C44 C45 C46 -1.1(3) . . . . ?
C44 C45 C46 C47 -1.1(3) . . . . ?
C45 C46 C47 C48 1.4(3) . . . . ?
C46 C47 C48 C43 0.4(3) . . . . ?
C44 C43 C48 C47 -2.5(2) . . . . ?
C17 C43 C48 C47 179.80(15) . . . . ?
C20 N1 C49 C50B -110.5(13) . . . . ?
C1 N1 C49 C50B 64.9(13) . . . . ?
C20 N1 C49 C50A -81.56(19) . . . . ?
C1 N1 C49 C50A 93.85(19) . . . . ?
N1 C49 C50A C51A -173.78(17) . . . . ?
C49 C50A C51A C52A 72.7(3) . . . . ?
N1 C49 C50B C51B -157.0(12) . . . . ?
C49 C50B C51B C52B 170(2) . . . . ?
C10 N2 C53 C54 -88.45(17) . . . . ?
C11 N2 C53 C54 92.84(16) . . . . ?
N2 C53 C54 C55 -68.69(18) . . . . ?
C53 C54 C55 C56 -64.36(19) . . . . ?

_refine_diff_density_max         0.506
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_Rac-2e
_database_code_depnum_ccdc_archive 'CCDC 2106437'
loop_
_audit_author_name
_audit_author_address
'Olga Anhalt'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2021-08-30 deposited with the CCDC.	2021-10-07 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         'C88 H66 N2 O4, 2(C6 H5 Cl)'
_chemical_formula_sum            'C100 H76 Cl2 N2 O4'
_chemical_formula_weight         1440.52

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

_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                   15.5844(10)
_cell_length_b                   29.7802(17)
_cell_length_c                   17.1937(10)
_cell_angle_alpha                90
_cell_angle_beta                 110.767(3)
_cell_angle_gamma                90
_cell_volume                     7461.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      3.61
_cell_measurement_theta_max      72.35

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             3024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    1.237
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6321
_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            76726
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.968
_diffrn_reflns_theta_max         72.624
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             14618
_reflns_number_gt                11197
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0714P)²+5.6563P] 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         14618
_refine_ls_number_parameters     1069
_refine_ls_number_restraints     334
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.1717
_refine_ls_wR_factor_gt          0.1609
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.045
_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
N1 N 0.03496(15) 0.65342(7) 0.78054(13) 0.0319(4) Uani 1 1 d . . . . .
N2 N 0.47594(15) 0.35865(6) 0.74727(13) 0.0299(4) Uani 1 1 d . . . . .
O1 O 0.16332(14) 0.69655(6) 0.83407(12) 0.0390(4) Uani 1 1 d . . . . .
O2 O -0.09349(13) 0.61054(6) 0.72482(13) 0.0414(4) Uani 1 1 d . . . . .
O3 O 0.58491(13) 0.40598(5) 0.73427(12) 0.0357(4) Uani 1 1 d . . . . .
O4 O 0.36255(13) 0.31100(6) 0.74905(13) 0.0402(4) Uani 1 1 d . . . . .
C1 C 0.13040(19) 0.66027(8) 0.80678(15) 0.0325(5) Uani 1 1 d . . . . .
C2 C 0.18637(18) 0.62133(8) 0.80150(15) 0.0304(5) Uani 1 1 d . . . . .
C3 C 0.27975(18) 0.62329(8) 0.83734(15) 0.0309(5) Uani 1 1 d . . . . .
H3 H 0.307284 0.649770 0.866323 0.037 Uiso 1 1 calc R U . . .
C4 C 0.33668(18) 0.58735(8) 0.83280(15) 0.0298(5) Uani 1 1 d . . . . .
C5 C 0.29602(18) 0.54948(8) 0.78481(15) 0.0292(5) Uani 1 1 d . . . . .
C6 C 0.34659(18) 0.51406(8) 0.75939(15) 0.0291(5) Uani 1 1 d . . . . .
C7 C 0.42934(18) 0.52100(8) 0.74538(15) 0.0305(5) Uani 1 1 d . . . . .
C8 C 0.48074(19) 0.48292(8) 0.73833(16) 0.0318(5) Uani 1 1 d . . . . .
H8 H 0.537048 0.487235 0.729607 0.038 Uiso 1 1 calc R U . . .
C9 C 0.45132(18) 0.44006(8) 0.74378(15) 0.0304(5) Uani 1 1 d . . . . .
C10 C 0.51003(18) 0.40153(8) 0.74089(15) 0.0298(5) Uani 1 1 d . . . . .
C11 C 0.38779(18) 0.34936(8) 0.74807(15) 0.0301(5) Uani 1 1 d . . . . .
C12 C 0.33000(18) 0.38879(8) 0.74890(15) 0.0295(5) Uani 1 1 d . . . . .
C13 C 0.24463(18) 0.38263(8) 0.75287(15) 0.0300(5) Uani 1 1 d . . . . .
H13 H 0.225167 0.352980 0.758558 0.036 Uiso 1 1 calc R U . . .
C14 C 0.18404(18) 0.41889(8) 0.74880(14) 0.0288(5) Uani 1 1 d . . . . .
C15 C 0.21397(18) 0.46293(8) 0.74002(15) 0.0291(5) Uani 1 1 d . . . . .
C16 C 0.15470(18) 0.50306(8) 0.72203(14) 0.0286(5) Uani 1 1 d . . . . .
C17 C 0.05983(18) 0.50331(8) 0.67585(15) 0.0308(5) Uani 1 1 d . . . . .
C18 C 0.00672(19) 0.54008(8) 0.68382(16) 0.0320(5) Uani 1 1 d . . . . .
H18 H -0.058023 0.539222 0.656730 0.038 Uiso 1 1 calc R U . . .
C19 C 0.04699(18) 0.57747(8) 0.73034(16) 0.0312(5) Uani 1 1 d . . . . .
C20 C -0.01085(19) 0.61376(8) 0.74367(16) 0.0331(5) Uani 1 1 d . . . . .
C21 C 0.14345(18) 0.58120(8) 0.76287(15) 0.0298(5) Uani 1 1 d . . . . .
C22 C 0.19836(18) 0.54443(8) 0.75665(14) 0.0289(5) Uani 1 1 d . . . . .
C23 C 0.30778(18) 0.46998(8) 0.74962(15) 0.0297(5) Uani 1 1 d . . . . .
C24 C 0.36317(17) 0.43266(8) 0.74781(14) 0.0286(5) Uani 1 1 d . . . . .
C25 C 0.43583(18) 0.59092(8) 0.88355(15) 0.0316(5) Uani 1 1 d . . . . .
C26 C 0.48292(19) 0.63077(8) 0.88858(16) 0.0340(5) Uani 1 1 d . . . . .
H26 H 0.451456 0.656167 0.858309 0.041 Uiso 1 1 calc R U . . .
C27 C 0.5771(2) 0.63451(9) 0.93794(16) 0.0357(6) Uani 1 1 d . . . . .
C28 C 0.6266(2) 0.67433(10) 0.93964(19) 0.0457(7) Uani 1 1 d . . . . .
H28 H 0.596270 0.699549 0.907882 0.055 Uiso 1 1 calc R U . . .
C29 C 0.7183(2) 0.67698(11) 0.9868(2) 0.0535(8) Uani 1 1 d . . . . .
H29 H 0.751131 0.703990 0.987709 0.064 Uiso 1 1 calc R U . . .
C30 C 0.7635(2) 0.64004(11) 1.0334(2) 0.0517(8) Uani 1 1 d . . . . .
H30 H 0.826729 0.642371 1.066525 0.062 Uiso 1 1 calc R U . . .
C31 C 0.7186(2) 0.60084(11) 1.03237(18) 0.0471(7) Uani 1 1 d . . . . .
H31 H 0.750806 0.575983 1.064068 0.057 Uiso 1 1 calc R U . . .
C32 C 0.6236(2) 0.59680(10) 0.98399(16) 0.0393(6) Uani 1 1 d . . . . .
C33 C 0.5743(2) 0.55652(10) 0.97901(17) 0.0413(6) Uani 1 1 d . . . . .
H33 H 0.604624 0.531082 1.009974 0.050 Uiso 1 1 calc R U . . .
C34 C 0.4838(2) 0.55351(9) 0.93050(17) 0.0377(6) Uani 1 1 d . . . . .
H34 H 0.452193 0.525960 0.928012 0.045 Uiso 1 1 calc R U . . .
C35 C 0.46550(18) 0.56545(7) 0.73255(15) 0.0298(5) Uani 1 1 d . . . . .
C36 C 0.55834(18) 0.57387(8) 0.76364(15) 0.0309(5) Uani 1 1 d . . . . .
H36 H 0.598907 0.551191 0.794781 0.037 Uiso 1 1 calc R U . . .
C37 C 0.59500(18) 0.61554(8) 0.75036(15) 0.0303(5) Uani 1 1 d . . . . .
C38 C 0.69020(19) 0.62432(8) 0.77972(17) 0.0365(6) Uani 1 1 d . . . . .
H38 H 0.731989 0.601660 0.809211 0.044 Uiso 1 1 calc R U . . .
C39 C 0.7230(2) 0.66506(9) 0.76621(19) 0.0410(6) Uani 1 1 d . . . . .
H39 H 0.787290 0.670214 0.784750 0.049 Uiso 1 1 calc R U . . .
C40 C 0.6615(2) 0.69943(9) 0.72477(19) 0.0417(6) Uani 1 1 d . . . . .
H40 H 0.684478 0.727955 0.716952 0.050 Uiso 1 1 calc R U . . .
C41 C 0.5695(2) 0.69200(8) 0.69599(17) 0.0370(6) Uani 1 1 d . . . . .
H41 H 0.528945 0.715555 0.668528 0.044 Uiso 1 1 calc R U . . .
C42 C 0.53308(19) 0.64997(8) 0.70612(15) 0.0320(5) Uani 1 1 d . . . . .
C43 C 0.43839(19) 0.64010(8) 0.67400(15) 0.0325(5) Uani 1 1 d . . . . .
H43 H 0.396750 0.662513 0.643274 0.039 Uiso 1 1 calc R U . . .
C44 C 0.40474(19) 0.59929(8) 0.68575(15) 0.0315(5) Uani 1 1 d . . . . .
H44 H 0.340688 0.593536 0.662611 0.038 Uiso 1 1 calc R U . . .
C45 C 0.09581(18) 0.40788(8) 0.75868(15) 0.0300(5) Uani 1 1 d . . . . .
C46 C 0.04764(18) 0.36989(8) 0.72259(16) 0.0321(5) Uani 1 1 d . . . . .
H46 H 0.071288 0.351171 0.690191 0.039 Uiso 1 1 calc R U . . .
C47 C -0.03578(18) 0.35784(8) 0.73214(16) 0.0321(5) Uani 1 1 d . . . . .
C48 C -0.08597(19) 0.31897(8) 0.69454(17) 0.0373(6) Uani 1 1 d . . . . .
H48 H -0.062292 0.299333 0.663496 0.045 Uiso 1 1 calc R U . . .
C49 C -0.1684(2) 0.30957(9) 0.70273(18) 0.0406(6) Uani 1 1 d . . . . .
H49 H -0.201520 0.283431 0.677374 0.049 Uiso 1 1 calc R U . . .
C50 C -0.2044(2) 0.33841(9) 0.74850(18) 0.0411(6) Uani 1 1 d . . . . .
H50 H -0.261986 0.331769 0.753273 0.049 Uiso 1 1 calc R U . . .
C51 C -0.1572(2) 0.37579(9) 0.78602(17) 0.0382(6) Uani 1 1 d . . . . .
H51 H -0.182199 0.394912 0.816800 0.046 Uiso 1 1 calc R U . . .
C52 C -0.07119(19) 0.38649(8) 0.77965(16) 0.0336(5) Uani 1 1 d . . . . .
C53 C -0.01926(19) 0.42466(8) 0.81860(16) 0.0350(6) Uani 1 1 d . . . . .
H53 H -0.041262 0.443437 0.852121 0.042 Uiso 1 1 calc R U . . .
C54 C 0.06019(19) 0.43478(8) 0.80906(15) 0.0329(5) Uani 1 1 d . . . . .
H54 H 0.093615 0.460434 0.836429 0.040 Uiso 1 1 calc R U . . .
C55 C 0.01421(18) 0.46749(8) 0.61531(15) 0.0315(5) Uani 1 1 d . . . . .
C56 C -0.07142(19) 0.45152(8) 0.60631(16) 0.0341(5) Uani 1 1 d . . . . .
H56 H -0.103637 0.464245 0.638631 0.041 Uiso 1 1 calc R U . . .
C57 C -0.11280(19) 0.41635(9) 0.54967(16) 0.0355(6) Uani 1 1 d . . . . .
C58 C -0.1959(2) 0.39640(10) 0.54602(17) 0.0421(6) Uani 1 1 d . . . . .
H58 H -0.227641 0.407633 0.580011 0.050 Uiso 1 1 calc R U . . .
C59 C -0.2314(2) 0.36112(11) 0.49417(18) 0.0498(7) Uani 1 1 d . . . . .
H59 H -0.287010 0.347670 0.493178 0.060 Uiso 1 1 calc R U . . .
C60 C -0.1865(2) 0.34421(11) 0.44182(19) 0.0527(8) Uani 1 1 d . . . . .
H60 H -0.212371 0.319884 0.405268 0.063 Uiso 1 1 calc R U . . .
C61 C -0.1066(2) 0.36292(10) 0.44416(18) 0.0481(7) Uani 1 1 d . . . . .
H61 H -0.077149 0.351717 0.408286 0.058 Uiso 1 1 calc R U . . .
C62 C -0.0655(2) 0.39893(9) 0.49894(16) 0.0381(6) Uani 1 1 d . . . . .
C63 C 0.0208(2) 0.41694(9) 0.50731(16) 0.0383(6) Uani 1 1 d . . . . .
H63 H 0.052278 0.405795 0.473027 0.046 Uiso 1 1 calc R U . . .
C64 C 0.0604(2) 0.44998(8) 0.56341(16) 0.0345(5) Uani 1 1 d . . . . .
H64 H 0.118922 0.461417 0.568027 0.041 Uiso 1 1 calc R U . . .
C65 C -0.02037(19) 0.68951(8) 0.79564(17) 0.0359(6) Uani 1 1 d . . . . .
C66 C -0.0185(2) 0.69600(10) 0.87576(19) 0.0433(6) Uani 1 1 d . . . . .
C67 C -0.0730(2) 0.73081(11) 0.8880(2) 0.0535(8) Uani 1 1 d . . . . .
H67 H -0.073721 0.736047 0.942267 0.064 Uiso 1 1 calc R U . . .
C68 C -0.1248(2) 0.75726(10) 0.8241(3) 0.0576(9) Uani 1 1 d . . . . .
H68 H -0.160930 0.780672 0.834141 0.069 Uiso 1 1 calc R U . . .
C69 C -0.1249(2) 0.75023(9) 0.7450(2) 0.0544(9) Uani 1 1 d . . . . .
H69 H -0.161378 0.768884 0.700824 0.065 Uiso 1 1 calc R U . . .
C70 C -0.0724(2) 0.71607(9) 0.72874(19) 0.0425(7) Uani 1 1 d D . . . .
C71 C 0.0379(3) 0.66730(13) 0.9485(2) 0.0567(8) Uani 1 1 d . . . . .
H71 H 0.065431 0.642479 0.925946 0.068 Uiso 1 1 calc R U . . .
C72 C 0.1169(3) 0.69407(19) 1.0095(2) 0.0804(13) Uani 1 1 d . . . . .
H72A H 0.155887 0.705952 0.980440 0.121 Uiso 1 1 calc R U . . .
H72B H 0.153278 0.674425 1.054945 0.121 Uiso 1 1 calc R U . . .
H72C H 0.092070 0.719009 1.032225 0.121 Uiso 1 1 calc R U . . .
C73 C -0.0217(3) 0.64583(13) 0.9917(2) 0.0645(10) Uani 1 1 d . . . . .
H73A H -0.044452 0.669103 1.019770 0.097 Uiso 1 1 calc R U . . .
H73B H 0.014786 0.623985 1.032826 0.097 Uiso 1 1 calc R U . . .
H73C H -0.073709 0.630552 0.950452 0.097 Uiso 1 1 calc R U . . .
C74A C -0.0650(8) 0.7091(5) 0.6446(4) 0.0528(10) Uani 0.52(2) 1 d D . P A 1
H74A H -0.048564 0.676712 0.644025 0.063 Uiso 0.52(2) 1 calc R U P A 1
C75A C 0.0135(8) 0.7344(3) 0.6288(5) 0.051(2) Uani 0.52(2) 1 d D . P A 1
H75A H 0.001523 0.766771 0.626821 0.076 Uiso 0.52(2) 1 calc R U P A 1
H75B H 0.017302 0.724637 0.575690 0.076 Uiso 0.52(2) 1 calc R U P A 1
H75C H 0.071613 0.727894 0.673846 0.076 Uiso 0.52(2) 1 calc R U P A 1
C76A C -0.1530(9) 0.7146(6) 0.5681(8) 0.075(3) Uani 0.52(2) 1 d D . P A 1
H76A H -0.204897 0.701621 0.579825 0.113 Uiso 0.52(2) 1 calc R U P A 1
H76B H -0.145811 0.699123 0.520476 0.113 Uiso 0.52(2) 1 calc R U P A 1
H76C H -0.164469 0.746597 0.555123 0.113 Uiso 0.52(2) 1 calc R U P A 1
C74B C -0.0752(10) 0.7084(5) 0.6413(5) 0.0528(10) Uani 0.48(2) 1 d D . P A 2
H74B H -0.037904 0.681593 0.638300 0.063 Uiso 0.48(2) 1 calc R U P A 2
C75B C -0.0339(15) 0.7518(6) 0.6211(6) 0.083(5) Uani 0.48(2) 1 d D . P A 2
H75D H -0.071148 0.777567 0.625542 0.125 Uiso 0.48(2) 1 calc R U P A 2
H75E H -0.033277 0.750111 0.564421 0.125 Uiso 0.48(2) 1 calc R U P A 2
H75F H 0.028943 0.755511 0.660543 0.125 Uiso 0.48(2) 1 calc R U P A 2
C76B C -0.1759(9) 0.7027(4) 0.5847(8) 0.058(3) Uani 0.48(2) 1 d D . P A 2
H76D H -0.199691 0.674396 0.598004 0.087 Uiso 0.48(2) 1 calc R U P A 2
H76E H -0.180195 0.702323 0.526484 0.087 Uiso 0.48(2) 1 calc R U P A 2
H76F H -0.212144 0.727787 0.593579 0.087 Uiso 0.48(2) 1 calc R U P A 2
C77 C 0.53465(18) 0.32043(7) 0.74891(15) 0.0294(5) Uani 1 1 d . . . . .
C78 C 0.58475(18) 0.30135(8) 0.82603(15) 0.0306(5) Uani 1 1 d . . . . .
C79 C 0.64058(19) 0.26501(8) 0.82659(16) 0.0335(5) Uani 1 1 d . . . . .
H79 H 0.676086 0.251630 0.878129 0.040 Uiso 1 1 calc R U . . .
C80 C 0.64562(19) 0.24772(8) 0.75290(17) 0.0358(6) Uani 1 1 d . . . . .
H80 H 0.683397 0.222487 0.754212 0.043 Uiso 1 1 calc R U . . .
C81 C 0.59521(19) 0.26761(8) 0.67800(16) 0.0344(6) Uani 1 1 d . . . . .
H81 H 0.598569 0.255640 0.627948 0.041 Uiso 1 1 calc R U . . .
C82 C 0.53966(18) 0.30473(8) 0.67406(15) 0.0303(5) Uani 1 1 d . . . . .
C83 C 0.5776(2) 0.32071(8) 0.90546(16) 0.0376(6) Uani 1 1 d . . . . .
H83 H 0.512562 0.330604 0.891921 0.045 Uiso 1 1 calc R U . . .
C84 C 0.6377(3) 0.36206(10) 0.93461(18) 0.0516(8) Uani 1 1 d . . . . .
H84A H 0.702460 0.353295 0.952483 0.077 Uiso 1 1 calc R U . . .
H84B H 0.625452 0.375879 0.981339 0.077 Uiso 1 1 calc R U . . .
H84C H 0.624046 0.383659 0.888799 0.077 Uiso 1 1 calc R U . . .
C85 C 0.5984(2) 0.28684(9) 0.97597(17) 0.0426(7) Uani 1 1 d . . . . .
H85A H 0.560172 0.260098 0.956418 0.064 Uiso 1 1 calc R U . . .
H85B H 0.585233 0.300260 1.022552 0.064 Uiso 1 1 calc R U . . .
H85C H 0.663331 0.278324 0.994370 0.064 Uiso 1 1 calc R U . . .
C86 C 0.4874(2) 0.32706(8) 0.59104(16) 0.0362(6) Uani 1 1 d . . . . .
H86 H 0.454855 0.353827 0.602235 0.043 Uiso 1 1 calc R U . . .
C87 C 0.5540(2) 0.34358(10) 0.54972(18) 0.0458(7) Uani 1 1 d . . . . .
H87A H 0.599019 0.363939 0.587628 0.069 Uiso 1 1 calc R U . . .
H87B H 0.519711 0.359541 0.498207 0.069 Uiso 1 1 calc R U . . .
H87C H 0.585840 0.317835 0.536896 0.069 Uiso 1 1 calc R U . . .
C88 C 0.4153(2) 0.29548(10) 0.53385(18) 0.0452(7) Uani 1 1 d . . . . .
H88A H 0.445185 0.268009 0.524895 0.068 Uiso 1 1 calc R U . . .
H88B H 0.384211 0.310317 0.480342 0.068 Uiso 1 1 calc R U . . .
H88C H 0.370304 0.287855 0.559602 0.068 Uiso 1 1 calc R U . . .
C90A C 0.8112(3) 0.48852(10) 0.9470(2) 0.0573(9) Uani 1 1 d . . . . .
C91A C 0.7498(2) 0.47297(10) 0.8724(2) 0.0492(7) Uani 1 1 d . . . . .
H91A H 0.703430 0.452036 0.871510 0.059 Uiso 1 1 calc R U . . .
C92A C 0.7567(2) 0.48818(10) 0.7999(2) 0.0509(7) Uani 1 1 d . . . . .
H92A H 0.715421 0.477332 0.748225 0.061 Uiso 1 1 calc R U . . .
C93A C 0.8238(2) 0.51946(10) 0.8007(2) 0.0510(8) Uani 1 1 d . . . . .
H93A H 0.827789 0.530017 0.749970 0.061 Uiso 1 1 calc R U . . .
C94A C 0.8838(2) 0.53483(10) 0.8754(2) 0.0543(8) Uani 1 1 d . . . . .
H94A H 0.929413 0.556232 0.876409 0.065 Uiso 1 1 calc R U . . .
C95A C 0.8783(3) 0.51924(11) 0.9496(2) 0.0592(9) Uani 1 1 d . . . . .
H95A H 0.920166 0.529604 1.001467 0.071 Uiso 1 1 calc R U . . .
Cl1A Cl 0.80238(10) 0.46851(4) 1.03936(6) 0.0868(4) Uani 1 1 d . . . . .
C90B C 0.3094(3) 0.44204(16) 0.4952(2) 0.0599(11) Uani 0.863(3) 1 d D U P B 1
C95B C 0.3188(4) 0.48409(18) 0.5311(3) 0.0636(13) Uani 0.863(3) 1 d D U P B 1
H95B H 0.296996 0.489507 0.575311 0.076 Uiso 0.863(3) 1 calc R U P B 1
C94B C 0.3599(4) 0.51826(17) 0.5027(3) 0.0696(13) Uani 0.863(3) 1 d D U P B 1
H94B H 0.366047 0.547346 0.526710 0.084 Uiso 0.863(3) 1 calc R U P B 1
C93B C 0.3915(5) 0.50978(18) 0.4397(3) 0.0825(15) Uani 0.863(3) 1 d D U P B 1
H93B H 0.420451 0.533059 0.420245 0.099 Uiso 0.863(3) 1 calc R U P B 1
C1A C 0.3821(5) 0.46787(17) 0.4041(3) 0.0875(17) Uani 0.863(3) 1 d D U P B 1
H1A H 0.404156 0.462584 0.360084 0.105 Uiso 0.863(3) 1 calc R U P B 1
C91B C 0.3406(4) 0.43321(17) 0.4317(3) 0.0710(13) Uani 0.863(3) 1 d D U P B 1
H91B H 0.334128 0.404207 0.407245 0.085 Uiso 0.863(3) 1 calc R U P B 1
Cl1B Cl 0.26011(8) 0.39866(5) 0.53224(7) 0.0719(4) Uani 0.863(3) 1 d D U P B 1
C90C C 0.353(2) 0.4919(7) 0.4461(17) 0.074(4) Uani 0.137(3) 1 d D U P B 2
C91C C 0.335(3) 0.4520(9) 0.402(2) 0.076(4) Uani 0.137(3) 1 d D U P B 2
H91C H 0.342732 0.450771 0.349505 0.091 Uiso 0.137(3) 1 calc R U P B 2
C92C C 0.306(3) 0.4142(9) 0.4314(18) 0.080(5) Uani 0.137(3) 1 d D U P B 2
H92C H 0.309307 0.385326 0.409186 0.096 Uiso 0.137(3) 1 calc R U P B 2
C93C C 0.272(2) 0.4198(8) 0.4945(15) 0.071(4) Uani 0.137(3) 1 d D U P B 2
H93C H 0.233770 0.397701 0.506074 0.086 Uiso 0.137(3) 1 calc R U P B 2
C94C C 0.294(2) 0.4584(9) 0.5394(16) 0.074(5) Uani 0.137(3) 1 d D U P B 2
H94C H 0.290463 0.458773 0.593287 0.089 Uiso 0.137(3) 1 calc R U P B 2
C95C C 0.323(3) 0.4973(10) 0.511(2) 0.070(4) Uani 0.137(3) 1 d D U P B 2
H95C H 0.321976 0.525799 0.535855 0.084 Uiso 0.137(3) 1 calc R U P B 2
Cl1C Cl 0.3980(11) 0.5383(4) 0.4156(8) 0.125(4) Uani 0.137(3) 1 d D U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.408(3) . ?
N1 C20 1.409(3) . ?
N1 C65 1.458(3) . ?
N2 C10 1.402(3) . ?
N2 C11 1.406(3) . ?
N2 C77 1.454(3) . ?
O1 C1 1.217(3) . ?
O2 C20 1.215(3) . ?
O3 C10 1.219(3) . ?
O4 C11 1.210(3) . ?
C1 C2 1.473(3) . ?
C2 C3 1.366(4) . ?
C2 C21 1.415(3) . ?
C3 C4 1.410(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(3) . ?
C4 C25 1.485(4) . ?
C5 C22 1.432(4) . ?
C5 C6 1.473(3) . ?
C6 C7 1.409(4) . ?
C6 C23 1.430(3) . ?
C7 C8 1.418(3) . ?
C7 C35 1.486(3) . ?
C8 C9 1.371(3) . ?
C8 H8 0.9500 . ?
C9 C24 1.417(4) . ?
C9 C10 1.480(3) . ?
C11 C12 1.483(3) . ?
C12 C13 1.369(4) . ?
C12 C24 1.408(3) . ?
C13 C14 1.420(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.418(3) . ?
C14 C45 1.481(4) . ?
C15 C23 1.428(4) . ?
C15 C16 1.475(3) . ?
C16 C17 1.408(4) . ?
C16 C22 1.431(3) . ?
C17 C18 1.408(3) . ?
C17 C55 1.484(3) . ?
C18 C19 1.385(4) . ?
C18 H18 0.9500 . ?
C19 C21 1.410(4) . ?
C19 C20 1.476(3) . ?
C21 C22 1.417(3) . ?
C23 C24 1.414(3) . ?
C25 C26 1.382(3) . ?
C25 C34 1.422(4) . ?
C26 C27 1.416(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.409(4) . ?
C27 C32 1.417(4) . ?
C28 C29 1.373(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.358(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.423(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.411(4) . ?
C33 C34 1.363(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.376(4) . ?
C35 C44 1.421(3) . ?
C36 C37 1.418(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.412(4) . ?
C37 C42 1.428(3) . ?
C38 C39 1.368(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.411(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.358(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.411(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.411(4) . ?
C43 C44 1.367(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.378(3) . ?
C45 C54 1.429(3) . ?
C46 C47 1.413(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.418(4) . ?
C47 C52 1.421(4) . ?
C48 C49 1.370(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.409(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.364(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.419(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.418(4) . ?
C53 C54 1.340(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.373(4) . ?
C55 C64 1.429(4) . ?
C56 C57 1.420(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.406(4) . ?
C57 C62 1.425(4) . ?
C58 C59 1.362(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.413(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.353(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.421(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.407(4) . ?
C63 C64 1.363(4) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.381(4) . ?
C65 C70 1.394(4) . ?
C66 C67 1.402(4) . ?
C66 C71 1.513(5) . ?
C67 C68 1.360(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.375(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.395(4) . ?
C69 H69 0.9500 . ?
C70 C74B 1.505(7) . ?
C70 C74A 1.506(7) . ?
C71 C73 1.520(5) . ?
C71 C72 1.528(5) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74A C76A 1.536(7) . ?
C74A C75A 1.540(7) . ?
C74A H74A 1.0000 . ?
C75A H75A 0.9800 . ?
C75A H75B 0.9800 . ?
C75A H75C 0.9800 . ?
C76A H76A 0.9800 . ?
C76A H76B 0.9800 . ?
C76A H76C 0.9800 . ?
C74B C76B 1.535(7) . ?
C74B C75B 1.539(8) . ?
C74B H74B 1.0000 . ?
C75B H75D 0.9800 . ?
C75B H75E 0.9800 . ?
C75B H75F 0.9800 . ?
C76B H76D 0.9800 . ?
C76B H76E 0.9800 . ?
C76B H76F 0.9800 . ?
C77 C82 1.397(3) . ?
C77 C78 1.399(4) . ?
C78 C79 1.386(3) . ?
C78 C83 1.523(3) . ?
C79 C80 1.395(4) . ?
C79 H79 0.9500 . ?
C80 C81 1.382(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.391(3) . ?
C81 H81 0.9500 . ?
C82 C86 1.523(4) . ?
C83 C84 1.521(4) . ?
C83 C85 1.521(4) . ?
C83 H83 1.0000 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C88 1.527(4) . ?
C86 C87 1.531(4) . ?
C86 H86 1.0000 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C90A C95A 1.378(5) . ?
C90A C91A 1.380(5) . ?
C90A Cl1A 1.747(4) . ?
C91A C92A 1.367(5) . ?
C91A H91A 0.9500 . ?
C92A C93A 1.396(5) . ?
C92A H92A 0.9500 . ?
C93A C94A 1.373(5) . ?
C93A H93A 0.9500 . ?
C94A C95A 1.389(5) . ?
C94A H94A 0.9500 . ?
C95A H95A 0.9500 . ?
C90B C91B 1.369(6) . ?
C90B C95B 1.381(6) . ?
C90B Cl1B 1.736(5) . ?
C95B C94B 1.381(8) . ?
C95B H95B 0.9500 . ?
C94B C93B 1.362(7) . ?
C94B H94B 0.9500 . ?
C93B C1A 1.375(7) . ?
C93B H93B 0.9500 . ?
C1A C91B 1.387(7) . ?
C1A H1A 0.9500 . ?
C91B H91B 0.9500 . ?
C90C C95C 1.368(19) . ?
C90C C91C 1.384(18) . ?
C90C Cl1C 1.715(17) . ?
C91C C92C 1.378(19) . ?
C91C H91C 0.9500 . ?
C92C C93C 1.379(19) . ?
C92C H92C 0.9500 . ?
C93C C94C 1.360(19) . ?
C93C H93C 0.9500 . ?
C94C C95C 1.388(19) . ?
C94C H94C 0.9500 . ?
C95C H95C 0.9500 . ?

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
C1 N1 C20 125.1(2) . . ?
C1 N1 C65 117.4(2) . . ?
C20 N1 C65 117.4(2) . . ?
C10 N2 C11 125.3(2) . . ?
C10 N2 C77 117.4(2) . . ?
C11 N2 C77 117.13(19) . . ?
O1 C1 N1 120.4(2) . . ?
O1 C1 C2 123.0(3) . . ?
N1 C1 C2 116.6(2) . . ?
C3 C2 C21 119.9(2) . . ?
C3 C2 C1 119.9(2) . . ?
C21 C2 C1 120.1(2) . . ?
C2 C3 C4 122.2(2) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 118.6(2) . . ?
C5 C4 C25 124.1(2) . . ?
C3 C4 C25 117.2(2) . . ?
C4 C5 C22 119.1(2) . . ?
C4 C5 C6 124.8(2) . . ?
C22 C5 C6 116.2(2) . . ?
C7 C6 C23 119.3(2) . . ?
C7 C6 C5 124.4(2) . . ?
C23 C6 C5 116.4(2) . . ?
C6 C7 C8 118.5(2) . . ?
C6 C7 C35 125.1(2) . . ?
C8 C7 C35 116.4(2) . . ?
C9 C8 C7 121.7(2) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C24 120.1(2) . . ?
C8 C9 C10 119.6(2) . . ?
C24 C9 C10 120.2(2) . . ?
O3 C10 N2 120.5(2) . . ?
O3 C10 C9 122.9(2) . . ?
N2 C10 C9 116.6(2) . . ?
O4 C11 N2 120.6(2) . . ?
O4 C11 C12 123.1(2) . . ?
N2 C11 C12 116.3(2) . . ?
C13 C12 C24 119.5(2) . . ?
C13 C12 C11 119.9(2) . . ?
C24 C12 C11 120.5(2) . . ?
C12 C13 C14 122.5(2) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C15 C14 C13 118.1(2) . . ?
C15 C14 C45 124.8(2) . . ?
C13 C14 C45 117.0(2) . . ?
C14 C15 C23 119.1(2) . . ?
C14 C15 C16 124.5(2) . . ?
C23 C15 C16 116.4(2) . . ?
C17 C16 C22 118.6(2) . . ?
C17 C16 C15 125.2(2) . . ?
C22 C16 C15 116.1(2) . . ?
C18 C17 C16 119.0(2) . . ?
C18 C17 C55 118.4(2) . . ?
C16 C17 C55 122.5(2) . . ?
C19 C18 C17 121.3(2) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C21 119.6(2) . . ?
C18 C19 C20 120.1(2) . . ?
C21 C19 C20 120.3(2) . . ?
O2 C20 N1 120.4(2) . . ?
O2 C20 C19 123.3(2) . . ?
N1 C20 C19 116.3(2) . . ?
C19 C21 C2 120.9(2) . . ?
C19 C21 C22 119.8(2) . . ?
C2 C21 C22 119.4(2) . . ?
C21 C22 C16 119.1(2) . . ?
C21 C22 C5 119.4(2) . . ?
C16 C22 C5 121.5(2) . . ?
C24 C23 C15 119.3(2) . . ?
C24 C23 C6 119.2(2) . . ?
C15 C23 C6 121.4(2) . . ?
C12 C24 C23 119.9(2) . . ?
C12 C24 C9 120.8(2) . . ?
C23 C24 C9 119.2(2) . . ?
C26 C25 C34 118.5(3) . . ?
C26 C25 C4 121.2(2) . . ?
C34 C25 C4 120.3(2) . . ?
C25 C26 C27 121.3(2) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C28 C27 C26 121.5(3) . . ?
C28 C27 C32 119.2(3) . . ?
C26 C27 C32 119.3(2) . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 120.1(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 121.2(3) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 120.3(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C27 118.7(3) . . ?
C33 C32 C31 122.6(3) . . ?
C27 C32 C31 118.7(3) . . ?
C34 C33 C32 121.1(3) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C25 121.1(3) . . ?
C33 C34 H34 119.4 . . ?
C25 C34 H34 119.4 . . ?
C36 C35 C44 119.2(2) . . ?
C36 C35 C7 120.4(2) . . ?
C44 C35 C7 120.3(2) . . ?
C35 C36 C37 121.7(2) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C38 C37 C36 122.5(2) . . ?
C38 C37 C42 118.9(2) . . ?
C36 C37 C42 118.6(2) . . ?
C39 C38 C37 120.8(3) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 120.1(3) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 120.4(2) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 121.2(3) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C41 C42 C43 123.2(2) . . ?
C41 C42 C37 118.5(2) . . ?
C43 C42 C37 118.3(2) . . ?
C44 C43 C42 122.0(2) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C43 C44 C35 120.1(2) . . ?
C43 C44 H44 120.0 . . ?
C35 C44 H44 120.0 . . ?
C46 C45 C54 117.8(2) . . ?
C46 C45 C14 120.7(2) . . ?
C54 C45 C14 121.4(2) . . ?
C45 C46 C47 122.2(2) . . ?
C45 C46 H46 118.9 . . ?
C47 C46 H46 118.9 . . ?
C46 C47 C48 122.4(2) . . ?
C46 C47 C52 118.4(2) . . ?
C48 C47 C52 119.2(2) . . ?
C49 C48 C47 120.4(3) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 120.4(3) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C51 C50 C49 120.4(3) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 120.9(3) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C53 C52 C51 122.7(2) . . ?
C53 C52 C47 118.7(2) . . ?
C51 C52 C47 118.6(2) . . ?
C54 C53 C52 121.3(2) . . ?
C54 C53 H53 119.3 . . ?
C52 C53 H53 119.3 . . ?
C53 C54 C45 121.5(2) . . ?
C53 C54 H54 119.2 . . ?
C45 C54 H54 119.2 . . ?
C56 C55 C64 119.2(2) . . ?
C56 C55 C17 122.2(2) . . ?
C64 C55 C17 118.6(2) . . ?
C55 C56 C57 121.3(2) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 H56 119.3 . . ?
C58 C57 C56 122.0(3) . . ?
C58 C57 C62 119.2(2) . . ?
C56 C57 C62 118.7(3) . . ?
C59 C58 C57 120.6(3) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C58 C59 C60 121.0(3) . . ?
C58 C59 H59 119.5 . . ?
C60 C59 H59 119.5 . . ?
C61 C60 C59 119.5(3) . . ?
C61 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C60 C61 C62 121.6(3) . . ?
C60 C61 H61 119.2 . . ?
C62 C61 H61 119.2 . . ?
C63 C62 C61 123.0(3) . . ?
C63 C62 C57 118.8(2) . . ?
C61 C62 C57 118.1(3) . . ?
C64 C63 C62 121.6(3) . . ?
C64 C63 H63 119.2 . . ?
C62 C63 H63 119.2 . . ?
C63 C64 C55 120.3(3) . . ?
C63 C64 H64 119.9 . . ?
C55 C64 H64 119.9 . . ?
C66 C65 C70 123.0(3) . . ?
C66 C65 N1 118.4(2) . . ?
C70 C65 N1 118.6(2) . . ?
C65 C66 C67 117.0(3) . . ?
C65 C66 C71 123.1(3) . . ?
C67 C66 C71 119.9(3) . . ?
C68 C67 C66 121.6(3) . . ?
C68 C67 H67 119.2 . . ?
C66 C67 H67 119.2 . . ?
C67 C68 C69 120.2(3) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C68 C69 C70 120.9(3) . . ?
C68 C69 H69 119.5 . . ?
C70 C69 H69 119.5 . . ?
C65 C70 C69 117.3(3) . . ?
C65 C70 C74B 122.7(8) . . ?
C69 C70 C74B 120.0(8) . . ?
C65 C70 C74A 119.7(7) . . ?
C69 C70 C74A 122.9(7) . . ?
C66 C71 C73 111.5(3) . . ?
C66 C71 C72 111.3(3) . . ?
C73 C71 C72 111.5(3) . . ?
C66 C71 H71 107.4 . . ?
C73 C71 H71 107.4 . . ?
C72 C71 H71 107.4 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C74A C76A 117.3(10) . . ?
C70 C74A C75A 116.0(7) . . ?
C76A C74A C75A 108.7(8) . . ?
C70 C74A H74A 104.4 . . ?
C76A C74A H74A 104.4 . . ?
C75A C74A H74A 104.4 . . ?
C74A C75A H75A 109.5 . . ?
C74A C75A H75B 109.5 . . ?
H75A C75A H75B 109.5 . . ?
C74A C75A H75C 109.5 . . ?
H75A C75A H75C 109.5 . . ?
H75B C75A H75C 109.5 . . ?
C74A C76A H76A 109.5 . . ?
C74A C76A H76B 109.5 . . ?
H76A C76A H76B 109.5 . . ?
C74A C76A H76C 109.5 . . ?
H76A C76A H76C 109.5 . . ?
H76B C76A H76C 109.5 . . ?
C70 C74B C76B 108.2(9) . . ?
C70 C74B C75B 103.4(8) . . ?
C76B C74B C75B 111.4(11) . . ?
C70 C74B H74B 111.2 . . ?
C76B C74B H74B 111.2 . . ?
C75B C74B H74B 111.2 . . ?
C74B C75B H75D 109.5 . . ?
C74B C75B H75E 109.5 . . ?
H75D C75B H75E 109.5 . . ?
C74B C75B H75F 109.5 . . ?
H75D C75B H75F 109.5 . . ?
H75E C75B H75F 109.5 . . ?
C74B C76B H76D 109.5 . . ?
C74B C76B H76E 109.5 . . ?
H76D C76B H76E 109.5 . . ?
C74B C76B H76F 109.5 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?
C82 C77 C78 122.8(2) . . ?
C82 C77 N2 119.0(2) . . ?
C78 C77 N2 118.2(2) . . ?
C79 C78 C77 117.5(2) . . ?
C79 C78 C83 122.3(2) . . ?
C77 C78 C83 120.2(2) . . ?
C78 C79 C80 121.3(2) . . ?
C78 C79 H79 119.4 . . ?
C80 C79 H79 119.4 . . ?
C81 C80 C79 119.4(2) . . ?
C81 C80 H80 120.3 . . ?
C79 C80 H80 120.3 . . ?
C80 C81 C82 121.6(2) . . ?
C80 C81 H81 119.2 . . ?
C82 C81 H81 119.2 . . ?
C81 C82 C77 117.3(2) . . ?
C81 C82 C86 120.6(2) . . ?
C77 C82 C86 122.1(2) . . ?
C84 C83 C85 110.0(2) . . ?
C84 C83 C78 111.7(2) . . ?
C85 C83 C78 113.6(2) . . ?
C84 C83 H83 107.1 . . ?
C85 C83 H83 107.1 . . ?
C78 C83 H83 107.1 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C82 C86 C88 111.2(2) . . ?
C82 C86 C87 110.5(2) . . ?
C88 C86 C87 111.4(2) . . ?
C82 C86 H86 107.9 . . ?
C88 C86 H86 107.9 . . ?
C87 C86 H86 107.9 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C95A C90A C91A 121.5(3) . . ?
C95A C90A Cl1A 120.0(3) . . ?
C91A C90A Cl1A 118.5(3) . . ?
C92A C91A C90A 118.9(3) . . ?
C92A C91A H91A 120.6 . . ?
C90A C91A H91A 120.6 . . ?
C91A C92A C93A 120.9(3) . . ?
C91A C92A H92A 119.6 . . ?
C93A C92A H92A 119.6 . . ?
C94A C93A C92A 119.4(3) . . ?
C94A C93A H93A 120.3 . . ?
C92A C93A H93A 120.3 . . ?
C93A C94A C95A 120.3(3) . . ?
C93A C94A H94A 119.8 . . ?
C95A C94A H94A 119.8 . . ?
C90A C95A C94A 119.0(3) . . ?
C90A C95A H95A 120.5 . . ?
C94A C95A H95A 120.5 . . ?
C91B C90B C95B 121.3(5) . . ?
C91B C90B Cl1B 118.6(4) . . ?
C95B C90B Cl1B 120.1(4) . . ?
C90B C95B C94B 119.9(4) . . ?
C90B C95B H95B 120.0 . . ?
C94B C95B H95B 120.0 . . ?
C93B C94B C95B 119.3(5) . . ?
C93B C94B H94B 120.4 . . ?
C95B C94B H94B 120.4 . . ?
C94B C93B C1A 120.6(5) . . ?
C94B C93B H93B 119.7 . . ?
C1A C93B H93B 119.7 . . ?
C93B C1A C91B 120.9(5) . . ?
C93B C1A H1A 119.5 . . ?
C91B C1A H1A 119.5 . . ?
C90B C91B C1A 118.0(4) . . ?
C90B C91B H91B 121.0 . . ?
C1A C91B H91B 121.0 . . ?
C95C C90C C91C 119.5(19) . . ?
C95C C90C Cl1C 116.8(17) . . ?
C91C C90C Cl1C 123.2(17) . . ?
C92C C91C C90C 122(2) . . ?
C92C C91C H91C 119.1 . . ?
C90C C91C H91C 119.1 . . ?
C91C C92C C93C 117(2) . . ?
C91C C92C H92C 121.3 . . ?
C93C C92C H92C 121.3 . . ?
C94C C93C C92C 117(2) . . ?
C94C C93C H93C 121.5 . . ?
C92C C93C H93C 121.5 . . ?
C93C C94C C95C 124(2) . . ?
C93C C94C H94C 118.0 . . ?
C95C C94C H94C 118.0 . . ?
C90C C95C C94C 116(2) . . ?
C90C C95C H95C 122.2 . . ?
C94C C95C H95C 122.2 . . ?

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
C20 N1 C1 O1 176.2(2) . . . . ?
C65 N1 C1 O1 -6.4(3) . . . . ?
C20 N1 C1 C2 -5.6(3) . . . . ?
C65 N1 C1 C2 171.9(2) . . . . ?
O1 C1 C2 C3 8.2(4) . . . . ?
N1 C1 C2 C3 -170.0(2) . . . . ?
O1 C1 C2 C21 -174.8(2) . . . . ?
N1 C1 C2 C21 7.0(3) . . . . ?
C21 C2 C3 C4 4.3(4) . . . . ?
C1 C2 C3 C4 -178.8(2) . . . . ?
C2 C3 C4 C5 4.5(4) . . . . ?
C2 C3 C4 C25 -172.0(2) . . . . ?
C3 C4 C5 C22 -12.7(3) . . . . ?
C25 C4 C5 C22 163.4(2) . . . . ?
C3 C4 C5 C6 166.3(2) . . . . ?
C25 C4 C5 C6 -17.6(4) . . . . ?
C4 C5 C6 C7 -29.8(4) . . . . ?
C22 C5 C6 C7 149.2(2) . . . . ?
C4 C5 C6 C23 149.5(2) . . . . ?
C22 C5 C6 C23 -31.4(3) . . . . ?
C23 C6 C7 C8 -12.4(4) . . . . ?
C5 C6 C7 C8 167.0(2) . . . . ?
C23 C6 C7 C35 164.1(2) . . . . ?
C5 C6 C7 C35 -16.6(4) . . . . ?
C6 C7 C8 C9 0.8(4) . . . . ?
C35 C7 C8 C9 -175.9(2) . . . . ?
C7 C8 C9 C24 6.8(4) . . . . ?
C7 C8 C9 C10 -176.5(2) . . . . ?
C11 N2 C10 O3 -174.3(2) . . . . ?
C77 N2 C10 O3 2.3(3) . . . . ?
C11 N2 C10 C9 6.5(3) . . . . ?
C77 N2 C10 C9 -176.9(2) . . . . ?
C8 C9 C10 O3 0.4(4) . . . . ?
C24 C9 C10 O3 177.2(2) . . . . ?
C8 C9 C10 N2 179.6(2) . . . . ?
C24 C9 C10 N2 -3.6(3) . . . . ?
C10 N2 C11 O4 175.8(2) . . . . ?
C77 N2 C11 O4 -0.9(3) . . . . ?
C10 N2 C11 C12 -5.1(3) . . . . ?
C77 N2 C11 C12 178.2(2) . . . . ?
O4 C11 C12 C13 1.6(4) . . . . ?
N2 C11 C12 C13 -177.5(2) . . . . ?
O4 C11 C12 C24 179.9(2) . . . . ?
N2 C11 C12 C24 0.8(3) . . . . ?
C24 C12 C13 C14 5.5(4) . . . . ?
C11 C12 C13 C14 -176.1(2) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C12 C13 C14 C45 -176.6(2) . . . . ?
C13 C14 C15 C23 -10.4(3) . . . . ?
C45 C14 C15 C23 166.1(2) . . . . ?
C13 C14 C15 C16 170.1(2) . . . . ?
C45 C14 C15 C16 -13.4(4) . . . . ?
C14 C15 C16 C17 -30.3(4) . . . . ?
C23 C15 C16 C17 150.2(2) . . . . ?
C14 C15 C16 C22 148.2(2) . . . . ?
C23 C15 C16 C22 -31.3(3) . . . . ?
C22 C16 C17 C18 -17.3(3) . . . . ?
C15 C16 C17 C18 161.2(2) . . . . ?
C22 C16 C17 C55 159.2(2) . . . . ?
C15 C16 C17 C55 -22.4(4) . . . . ?
C16 C17 C18 C19 5.6(4) . . . . ?
C55 C17 C18 C19 -171.0(2) . . . . ?
C17 C18 C19 C21 7.1(4) . . . . ?
C17 C18 C19 C20 -174.6(2) . . . . ?
C1 N1 C20 O2 178.2(2) . . . . ?
C65 N1 C20 O2 0.7(4) . . . . ?
C1 N1 C20 C19 -1.6(3) . . . . ?
C65 N1 C20 C19 -179.0(2) . . . . ?
C18 C19 C20 O2 9.7(4) . . . . ?
C21 C19 C20 O2 -172.1(2) . . . . ?
C18 C19 C20 N1 -170.6(2) . . . . ?
C21 C19 C20 N1 7.6(3) . . . . ?
C18 C19 C21 C2 171.9(2) . . . . ?
C20 C19 C21 C2 -6.3(4) . . . . ?
C18 C19 C21 C22 -7.8(3) . . . . ?
C20 C19 C21 C22 174.0(2) . . . . ?
C3 C2 C21 C19 175.8(2) . . . . ?
C1 C2 C21 C19 -1.2(3) . . . . ?
C3 C2 C21 C22 -4.5(3) . . . . ?
C1 C2 C21 C22 178.6(2) . . . . ?
C19 C21 C22 C16 -4.0(3) . . . . ?
C2 C21 C22 C16 176.3(2) . . . . ?
C19 C21 C22 C5 175.9(2) . . . . ?
C2 C21 C22 C5 -3.9(3) . . . . ?
C17 C16 C22 C21 16.5(3) . . . . ?
C15 C16 C22 C21 -162.1(2) . . . . ?
C17 C16 C22 C5 -163.3(2) . . . . ?
C15 C16 C22 C5 18.1(3) . . . . ?
C4 C5 C22 C21 12.5(3) . . . . ?
C6 C5 C22 C21 -166.6(2) . . . . ?
C4 C5 C22 C16 -167.7(2) . . . . ?
C6 C5 C22 C16 13.3(3) . . . . ?
C14 C15 C23 C24 14.9(3) . . . . ?
C16 C15 C23 C24 -165.6(2) . . . . ?
C14 C15 C23 C6 -166.3(2) . . . . ?
C16 C15 C23 C6 13.2(3) . . . . ?
C7 C6 C23 C24 16.5(3) . . . . ?
C5 C6 C23 C24 -162.9(2) . . . . ?
C7 C6 C23 C15 -162.3(2) . . . . ?
C5 C6 C23 C15 18.3(3) . . . . ?
C13 C12 C24 C23 -0.9(4) . . . . ?
C11 C12 C24 C23 -179.2(2) . . . . ?
C13 C12 C24 C9 180.0(2) . . . . ?
C11 C12 C24 C9 1.6(4) . . . . ?
C15 C23 C24 C12 -9.3(3) . . . . ?
C6 C23 C24 C12 171.9(2) . . . . ?
C15 C23 C24 C9 169.9(2) . . . . ?
C6 C23 C24 C9 -8.9(3) . . . . ?
C8 C9 C24 C12 176.6(2) . . . . ?
C10 C9 C24 C12 -0.2(4) . . . . ?
C8 C9 C24 C23 -2.6(4) . . . . ?
C10 C9 C24 C23 -179.3(2) . . . . ?
C5 C4 C25 C26 141.3(2) . . . . ?
C3 C4 C25 C26 -42.5(3) . . . . ?
C5 C4 C25 C34 -40.8(4) . . . . ?
C3 C4 C25 C34 135.4(2) . . . . ?
C34 C25 C26 C27 1.1(4) . . . . ?
C4 C25 C26 C27 179.0(2) . . . . ?
C25 C26 C27 C28 176.4(2) . . . . ?
C25 C26 C27 C32 -0.9(4) . . . . ?
C26 C27 C28 C29 -178.8(3) . . . . ?
C32 C27 C28 C29 -1.5(4) . . . . ?
C27 C28 C29 C30 0.2(5) . . . . ?
C28 C29 C30 C31 0.9(5) . . . . ?
C29 C30 C31 C32 -0.7(5) . . . . ?
C28 C27 C32 C33 -177.3(3) . . . . ?
C26 C27 C32 C33 0.1(4) . . . . ?
C28 C27 C32 C31 1.7(4) . . . . ?
C26 C27 C32 C31 179.1(2) . . . . ?
C30 C31 C32 C33 178.4(3) . . . . ?
C30 C31 C32 C27 -0.6(4) . . . . ?
C27 C32 C33 C34 0.5(4) . . . . ?
C31 C32 C33 C34 -178.4(3) . . . . ?
C32 C33 C34 C25 -0.3(4) . . . . ?
C26 C25 C34 C33 -0.5(4) . . . . ?
C4 C25 C34 C33 -178.4(2) . . . . ?
C6 C7 C35 C36 143.8(3) . . . . ?
C8 C7 C35 C36 -39.7(3) . . . . ?
C6 C7 C35 C44 -38.2(4) . . . . ?
C8 C7 C35 C44 138.3(2) . . . . ?
C44 C35 C36 C37 0.2(4) . . . . ?
C7 C35 C36 C37 178.2(2) . . . . ?
C35 C36 C37 C38 -178.1(2) . . . . ?
C35 C36 C37 C42 2.3(4) . . . . ?
C36 C37 C38 C39 -179.5(3) . . . . ?
C42 C37 C38 C39 0.0(4) . . . . ?
C37 C38 C39 C40 2.0(4) . . . . ?
C38 C39 C40 C41 -1.8(4) . . . . ?
C39 C40 C41 C42 -0.4(4) . . . . ?
C40 C41 C42 C43 -177.1(3) . . . . ?
C40 C41 C42 C37 2.4(4) . . . . ?
C38 C37 C42 C41 -2.1(4) . . . . ?
C36 C37 C42 C41 177.4(2) . . . . ?
C38 C37 C42 C43 177.3(2) . . . . ?
C36 C37 C42 C43 -3.1(3) . . . . ?
C41 C42 C43 C44 -179.0(2) . . . . ?
C37 C42 C43 C44 1.6(4) . . . . ?
C42 C43 C44 C35 0.9(4) . . . . ?
C36 C35 C44 C43 -1.8(4) . . . . ?
C7 C35 C44 C43 -179.9(2) . . . . ?
C15 C14 C45 C46 143.5(2) . . . . ?
C13 C14 C45 C46 -40.0(3) . . . . ?
C15 C14 C45 C54 -39.7(4) . . . . ?
C13 C14 C45 C54 136.8(2) . . . . ?
C54 C45 C46 C47 1.8(4) . . . . ?
C14 C45 C46 C47 178.7(2) . . . . ?
C45 C46 C47 C48 179.5(2) . . . . ?
C45 C46 C47 C52 1.0(4) . . . . ?
C46 C47 C48 C49 -177.4(3) . . . . ?
C52 C47 C48 C49 1.1(4) . . . . ?
C47 C48 C49 C50 0.1(4) . . . . ?
C48 C49 C50 C51 -0.7(4) . . . . ?
C49 C50 C51 C52 0.1(4) . . . . ?
C50 C51 C52 C53 -179.1(3) . . . . ?
C50 C51 C52 C47 1.1(4) . . . . ?
C46 C47 C52 C53 -3.0(4) . . . . ?
C48 C47 C52 C53 178.5(2) . . . . ?
C46 C47 C52 C51 176.9(2) . . . . ?
C48 C47 C52 C51 -1.7(4) . . . . ?
C51 C52 C53 C54 -177.6(2) . . . . ?
C47 C52 C53 C54 2.2(4) . . . . ?
C52 C53 C54 C45 0.6(4) . . . . ?
C46 C45 C54 C53 -2.6(4) . . . . ?
C14 C45 C54 C53 -179.5(2) . . . . ?
C18 C17 C55 C56 -41.9(3) . . . . ?
C16 C17 C55 C56 141.6(3) . . . . ?
C18 C17 C55 C64 136.5(2) . . . . ?
C16 C17 C55 C64 -40.0(3) . . . . ?
C64 C55 C56 C57 3.4(4) . . . . ?
C17 C55 C56 C57 -178.2(2) . . . . ?
C55 C56 C57 C58 173.1(2) . . . . ?
C55 C56 C57 C62 -2.7(4) . . . . ?
C56 C57 C58 C59 -176.4(3) . . . . ?
C62 C57 C58 C59 -0.6(4) . . . . ?
C57 C58 C59 C60 -1.1(5) . . . . ?
C58 C59 C60 C61 1.0(5) . . . . ?
C59 C60 C61 C62 0.9(5) . . . . ?
C60 C61 C62 C63 175.2(3) . . . . ?
C60 C61 C62 C57 -2.5(5) . . . . ?
C58 C57 C62 C63 -175.5(3) . . . . ?
C56 C57 C62 C63 0.5(4) . . . . ?
C58 C57 C62 C61 2.3(4) . . . . ?
C56 C57 C62 C61 178.3(3) . . . . ?
C61 C62 C63 C64 -176.7(3) . . . . ?
C57 C62 C63 C64 1.0(4) . . . . ?
C62 C63 C64 C55 -0.4(4) . . . . ?
C56 C55 C64 C63 -1.8(4) . . . . ?
C17 C55 C64 C63 179.7(2) . . . . ?
C1 N1 C65 C66 -74.7(3) . . . . ?
C20 N1 C65 C66 102.9(3) . . . . ?
C1 N1 C65 C70 104.9(3) . . . . ?
C20 N1 C65 C70 -77.4(3) . . . . ?
C70 C65 C66 C67 0.8(4) . . . . ?
N1 C65 C66 C67 -179.6(3) . . . . ?
C70 C65 C66 C71 -180.0(3) . . . . ?
N1 C65 C66 C71 -0.3(4) . . . . ?
C65 C66 C67 C68 -0.5(5) . . . . ?
C71 C66 C67 C68 -179.8(3) . . . . ?
C66 C67 C68 C69 0.2(5) . . . . ?
C67 C68 C69 C70 0.0(5) . . . . ?
C66 C65 C70 C69 -0.6(4) . . . . ?
N1 C65 C70 C69 179.7(2) . . . . ?
C66 C65 C70 C74B -179.1(5) . . . . ?
N1 C65 C70 C74B 1.3(6) . . . . ?
C66 C65 C70 C74A 175.2(5) . . . . ?
N1 C65 C70 C74A -4.4(6) . . . . ?
C68 C69 C70 C65 0.2(4) . . . . ?
C68 C69 C70 C74B 178.7(5) . . . . ?
C68 C69 C70 C74A -175.5(5) . . . . ?
C65 C66 C71 C73 -123.3(3) . . . . ?
C67 C66 C71 C73 56.0(4) . . . . ?
C65 C66 C71 C72 111.5(3) . . . . ?
C67 C66 C71 C72 -69.3(4) . . . . ?
C65 C70 C74A C76A 143.5(9) . . . . ?
C69 C70 C74A C76A -40.8(11) . . . . ?
C65 C70 C74A C75A -85.6(13) . . . . ?
C69 C70 C74A C75A 90.0(12) . . . . ?
C65 C70 C74B C76B 124.8(10) . . . . ?
C69 C70 C74B C76B -53.6(11) . . . . ?
C65 C70 C74B C75B -116.9(11) . . . . ?
C69 C70 C74B C75B 64.7(12) . . . . ?
C10 N2 C77 C82 -79.8(3) . . . . ?
C11 N2 C77 C82 97.1(3) . . . . ?
C10 N2 C77 C78 99.3(3) . . . . ?
C11 N2 C77 C78 -83.7(3) . . . . ?
C82 C77 C78 C79 -0.7(4) . . . . ?
N2 C77 C78 C79 -179.8(2) . . . . ?
C82 C77 C78 C83 178.8(2) . . . . ?
N2 C77 C78 C83 -0.4(3) . . . . ?
C77 C78 C79 C80 -0.9(4) . . . . ?
C83 C78 C79 C80 179.7(2) . . . . ?
C78 C79 C80 C81 1.1(4) . . . . ?
C79 C80 C81 C82 0.3(4) . . . . ?
C80 C81 C82 C77 -1.8(4) . . . . ?
C80 C81 C82 C86 177.8(2) . . . . ?
C78 C77 C82 C81 2.0(4) . . . . ?
N2 C77 C82 C81 -178.8(2) . . . . ?
C78 C77 C82 C86 -177.6(2) . . . . ?
N2 C77 C82 C86 1.5(4) . . . . ?
C79 C78 C83 C84 98.8(3) . . . . ?
C77 C78 C83 C84 -80.7(3) . . . . ?
C79 C78 C83 C85 -26.3(4) . . . . ?
C77 C78 C83 C85 154.2(3) . . . . ?
C81 C82 C86 C88 65.0(3) . . . . ?
C77 C82 C86 C88 -115.4(3) . . . . ?
C81 C82 C86 C87 -59.2(3) . . . . ?
C77 C82 C86 C87 120.4(3) . . . . ?
C95A C90A C91A C92A 0.7(5) . . . . ?
Cl1A C90A C91A C92A -179.5(3) . . . . ?
C90A C91A C92A C93A -1.0(5) . . . . ?
C91A C92A C93A C94A 0.5(5) . . . . ?
C92A C93A C94A C95A 0.3(5) . . . . ?
C91A C90A C95A C94A 0.1(6) . . . . ?
Cl1A C90A C95A C94A -179.7(3) . . . . ?
C93A C94A C95A C90A -0.6(5) . . . . ?
C91B C90B C95B C94B 0.3(8) . . . . ?
Cl1B C90B C95B C94B 178.6(4) . . . . ?
C90B C95B C94B C93B -0.6(8) . . . . ?
C95B C94B C93B C1A 0.6(9) . . . . ?
C94B C93B C1A C91B -0.4(10) . . . . ?
C95B C90B C91B C1A -0.1(8) . . . . ?
Cl1B C90B C91B C1A -178.4(5) . . . . ?
C93B C1A C91B C90B 0.1(9) . . . . ?
C95C C90C C91C C92C -14(6) . . . . ?
Cl1C C90C C91C C92C 174(3) . . . . ?
C90C C91C C92C C93C 17(6) . . . . ?
C91C C92C C93C C94C -20(5) . . . . ?
C92C C93C C94C C95C 21(6) . . . . ?
C91C C90C C95C C94C 14(6) . . . . ?
Cl1C C90C C95C C94C -175(3) . . . . ?
C93C C94C C95C C90C -18(7) . . . . ?

_refine_diff_density_max         0.408
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_M-1e
_database_code_depnum_ccdc_archive 'CCDC 2106435'
loop_
_audit_author_name
_audit_author_address
'Olga Anhalt'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2021-08-30 deposited with the CCDC.	2021-10-07 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         'C72 H58 N2 O4, 2(C H Cl3)'
_chemical_formula_sum            'C74 H60 Cl6 N2 O4'
_chemical_formula_weight         1253.94

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   14.0489(10)
_cell_length_b                   13.8721(10)
_cell_length_c                   16.7450(12)
_cell_angle_alpha                90
_cell_angle_beta                 109.392(3)
_cell_angle_gamma                90
_cell_volume                     3078.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9722
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      72.57

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.969
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5343
_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            51063
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.797
_diffrn_reflns_theta_max         72.567
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             12009
_reflns_number_gt                11239
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.897
_reflns_Friedel_fraction_max     0.972
_reflns_Friedel_fraction_full    0.988

_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0898P)²+0.5903P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4800 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.076(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12009
_refine_ls_number_parameters     972
_refine_ls_number_restraints     514
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1461
_refine_ls_wR_factor_gt          0.1430
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.083
_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
N1 N 0.2316(2) 0.8227(2) 0.55227(19) 0.0337(6) Uani 1 1 d . . . . .
N2 N 0.7692(3) 0.2578(2) 0.9404(2) 0.0423(7) Uani 1 1 d . . . . .
O1 O 0.1228(2) 0.7054(2) 0.4824(2) 0.0545(8) Uani 1 1 d . . . . .
O2 O 0.3466(3) 0.9380(2) 0.6127(3) 0.0712(12) Uani 1 1 d . . . . .
O3 O 0.6413(2) 0.1494(2) 0.9108(2) 0.0513(8) Uani 1 1 d . . . . .
O4 O 0.8999(2) 0.3614(2) 0.9590(3) 0.0648(10) Uani 1 1 d . . . . .
C1 C 0.2022(3) 0.7261(3) 0.5364(2) 0.0377(8) Uani 1 1 d . . . . .
C2 C 0.2736(3) 0.6526(3) 0.5863(2) 0.0338(7) Uani 1 1 d . . . . .
C3 C 0.2547(3) 0.5559(3) 0.5696(2) 0.0361(7) Uani 1 1 d . . . . .
H3 H 0.196546 0.537444 0.523931 0.043 Uiso 1 1 calc R U . . .
C4 C 0.3182(3) 0.4840(3) 0.6176(2) 0.0354(7) Uani 1 1 d . . . . .
C5 C 0.4025(3) 0.5102(3) 0.6876(2) 0.0325(7) Uani 1 1 d . . . . .
C6 C 0.4635(3) 0.4435(3) 0.7534(2) 0.0330(7) Uani 1 1 d . . . . .
C7 C 0.4261(3) 0.3588(3) 0.7795(2) 0.0376(8) Uani 1 1 d D . . . .
C8 C 0.4960(3) 0.2905(3) 0.8277(2) 0.0403(8) Uani 1 1 d . . . . .
H8 H 0.471607 0.231594 0.842341 0.048 Uiso 1 1 calc R U . . .
C9 C 0.5981(3) 0.3063(3) 0.8542(2) 0.0379(8) Uani 1 1 d . . . . .
C10 C 0.6684(3) 0.2309(3) 0.9024(3) 0.0417(8) Uani 1 1 d . . . . .
C11 C 0.8104(3) 0.3464(3) 0.9280(3) 0.0482(10) Uani 1 1 d . . . . .
C12 C 0.7388(3) 0.4180(3) 0.8753(3) 0.0398(8) Uani 1 1 d . . . . .
C13 C 0.7735(3) 0.5058(3) 0.8584(3) 0.0419(8) Uani 1 1 d . . . . .
H13 H 0.844127 0.517601 0.877759 0.050 Uiso 1 1 calc R U . . .
C14 C 0.7083(3) 0.5783(3) 0.8137(2) 0.0372(8) Uani 1 1 d . . . . .
C15 C 0.6038(3) 0.5636(3) 0.7881(2) 0.0324(7) Uani 1 1 d . . . . .
C16 C 0.5281(3) 0.6392(2) 0.7561(2) 0.0307(7) Uani 1 1 d . . . . .
C17 C 0.5419(3) 0.7377(3) 0.7793(2) 0.0333(7) Uani 1 1 d . . . . .
C18 C 0.4739(3) 0.8053(3) 0.7297(2) 0.0361(7) Uani 1 1 d . . . . .
H18 H 0.486196 0.871860 0.742543 0.043 Uiso 1 1 calc R U . . .
C19 C 0.3897(3) 0.7792(3) 0.6630(2) 0.0353(7) Uani 1 1 d . . . . .
C20 C 0.3243(3) 0.8534(3) 0.6088(3) 0.0424(9) Uani 1 1 d . . . . .
C21 C 0.3653(3) 0.6807(3) 0.6487(2) 0.0307(7) Uani 1 1 d . . . . .
C22 C 0.4322(3) 0.6101(3) 0.6974(2) 0.0300(7) Uani 1 1 d . . . . .
C23 C 0.5676(3) 0.4680(3) 0.7937(2) 0.0326(7) Uani 1 1 d . . . . .
C24 C 0.6349(3) 0.3976(3) 0.8419(2) 0.0364(7) Uani 1 1 d . . . . .
C25 C 0.2927(3) 0.3822(3) 0.5884(2) 0.0405(8) Uani 1 1 d D . . . .
C26 C 0.1942(4) 0.3487(3) 0.5659(3) 0.0479(10) Uani 1 1 d D . . . .
H26 H 0.142465 0.390612 0.569910 0.058 Uiso 1 1 calc R U . . .
C27 C 0.1705(4) 0.2554(4) 0.5379(3) 0.0590(13) Uani 1 1 d D . . . .
H27 H 0.103109 0.232874 0.524120 0.071 Uiso 1 1 calc R U . . .
C28 C 0.2437(5) 0.1955(4) 0.5300(3) 0.0664(15) Uani 1 1 d D . . . .
H28 H 0.227355 0.131149 0.510993 0.080 Uiso 1 1 calc R U . . .
C29 C 0.3425(5) 0.2285(4) 0.5498(3) 0.0601(12) Uani 1 1 d D . . . .
H29 H 0.393225 0.187155 0.543234 0.072 Uiso 1 1 calc R U . . .
C30 C 0.3667(4) 0.3220(3) 0.5792(3) 0.0481(10) Uani 1 1 d D . . . .
H30 H 0.434059 0.344494 0.592871 0.058 Uiso 1 1 calc R U . . .
C31A C 0.3167(6) 0.3452(11) 0.7672(15) 0.033(3) Uani 0.62(3) 1 d D U P A 1
C32A C 0.2542(7) 0.4224(11) 0.7708(8) 0.033(2) Uani 0.62(3) 1 d D U P A 1
H32A H 0.281787 0.485530 0.781662 0.040 Uiso 0.62(3) 1 calc R U P A 1
C33A C 0.1527(7) 0.4084(12) 0.7588(6) 0.045(3) Uani 0.62(3) 1 d D U P A 1
H33A H 0.111826 0.462290 0.760765 0.054 Uiso 0.62(3) 1 calc R U P A 1
C34A C 0.1103(9) 0.3188(13) 0.7442(6) 0.050(3) Uani 0.62(3) 1 d D U P A 1
H34A H 0.040322 0.310479 0.734901 0.060 Uiso 0.62(3) 1 calc R U P A 1
C35A C 0.1690(10) 0.2422(12) 0.7432(8) 0.050(3) Uani 0.62(3) 1 d D U P A 1
H35A H 0.140347 0.179378 0.735075 0.059 Uiso 0.62(3) 1 calc R U P A 1
C36A C 0.2723(9) 0.2540(9) 0.7540(8) 0.039(3) Uani 0.62(3) 1 d D U P A 1
H36A H 0.312051 0.199172 0.752347 0.047 Uiso 0.62(3) 1 calc R U P A 1
C31B C 0.3200(12) 0.326(2) 0.756(3) 0.051(8) Uani 0.38(3) 1 d D U P A 2
C32B C 0.2505(16) 0.3900(19) 0.7663(18) 0.053(6) Uani 0.38(3) 1 d D U P A 2
H32B H 0.270991 0.453984 0.783939 0.063 Uiso 0.38(3) 1 calc R U P A 2
C33B C 0.1514(13) 0.363(2) 0.7517(12) 0.054(5) Uani 0.38(3) 1 d D U P A 2
H33B H 0.101750 0.409731 0.751851 0.065 Uiso 0.38(3) 1 calc R U P A 2
C34B C 0.1273(15) 0.270(2) 0.7375(15) 0.061(6) Uani 0.38(3) 1 d D U P A 2
H34B H 0.060510 0.249357 0.730455 0.073 Uiso 0.38(3) 1 calc R U P A 2
C35B C 0.1977(16) 0.2042(17) 0.7329(12) 0.052(6) Uani 0.38(3) 1 d D U P A 2
H35B H 0.178509 0.138391 0.723746 0.063 Uiso 0.38(3) 1 calc R U P A 2
C36B C 0.2961(17) 0.2297(17) 0.7410(15) 0.050(5) Uani 0.38(3) 1 d D U P A 2
H36B H 0.344115 0.183562 0.736629 0.061 Uiso 0.38(3) 1 calc R U P A 2
C37 C 0.7581(3) 0.6648(3) 0.7916(3) 0.0386(8) Uani 1 1 d . . . . .
C38 C 0.8411(3) 0.7065(3) 0.8530(3) 0.0435(9) Uani 1 1 d . . . . .
H38 H 0.861225 0.683653 0.909645 0.052 Uiso 1 1 calc R U . . .
C39 C 0.8943(3) 0.7808(3) 0.8321(3) 0.0505(10) Uani 1 1 d . . . . .
H39 H 0.950199 0.809243 0.874313 0.061 Uiso 1 1 calc R U . . .
C40 C 0.8655(4) 0.8134(4) 0.7493(4) 0.0561(12) Uani 1 1 d . . . . .
H40 H 0.901131 0.865049 0.734938 0.067 Uiso 1 1 calc R U . . .
C41 C 0.7850(4) 0.7711(4) 0.6872(3) 0.0542(11) Uani 1 1 d . . . . .
H41 H 0.767313 0.792315 0.630208 0.065 Uiso 1 1 calc R U . . .
C42 C 0.7302(3) 0.6978(3) 0.7083(3) 0.0448(9) Uani 1 1 d . . . . .
H42 H 0.673910 0.670119 0.665995 0.054 Uiso 1 1 calc R U . . .
C43 C 0.6208(3) 0.7731(3) 0.8575(2) 0.0335(7) Uani 1 1 d . . . . .
C44 C 0.6453(3) 0.7201(3) 0.9330(2) 0.0380(8) Uani 1 1 d . . . . .
H44 H 0.615791 0.658597 0.933202 0.046 Uiso 1 1 calc R U . . .
C45 C 0.7126(3) 0.7571(3) 1.0073(3) 0.0464(9) Uani 1 1 d . . . . .
H45 H 0.730031 0.720009 1.057806 0.056 Uiso 1 1 calc R U . . .
C46 C 0.7545(3) 0.8478(3) 1.0086(3) 0.0460(9) Uani 1 1 d . . . . .
H46 H 0.799412 0.873264 1.059986 0.055 Uiso 1 1 calc R U . . .
C47 C 0.7308(3) 0.9008(3) 0.9349(3) 0.0417(8) Uani 1 1 d . . . . .
H47 H 0.759479 0.962932 0.935403 0.050 Uiso 1 1 calc R U . . .
C48 C 0.6647(3) 0.8634(3) 0.8599(2) 0.0351(7) Uani 1 1 d . . . . .
H48 H 0.649238 0.900163 0.809355 0.042 Uiso 1 1 calc R U . . .
C49 C 0.1673(3) 0.8954(3) 0.4974(2) 0.0367(8) Uani 1 1 d . . . . .
C50 C 0.1778(3) 0.9117(3) 0.4183(2) 0.0401(8) Uani 1 1 d . . . . .
C51 C 0.1176(3) 0.9835(3) 0.3677(3) 0.0459(9) Uani 1 1 d . . . . .
H51 H 0.123312 0.997060 0.313831 0.055 Uiso 1 1 calc R U . . .
C52 C 0.0500(3) 1.0351(3) 0.3945(3) 0.0491(10) Uani 1 1 d . . . . .
H52 H 0.009226 1.083192 0.358772 0.059 Uiso 1 1 calc R U . . .
C53 C 0.0411(3) 1.0174(3) 0.4732(3) 0.0447(9) Uani 1 1 d . . . . .
H53 H -0.005769 1.053695 0.490720 0.054 Uiso 1 1 calc R U . . .
C54 C 0.1000(3) 0.9469(3) 0.5273(2) 0.0406(8) Uani 1 1 d D . . . .
C55 C 0.2525(3) 0.8567(4) 0.3889(3) 0.0478(10) Uani 1 1 d D . . . .
H55 H 0.286423 0.808596 0.433770 0.057 Uiso 1 1 calc R U . . .
C56 C 0.1996(4) 0.8008(4) 0.3074(3) 0.0603(12) Uani 1 1 d D . . . .
H56A H 0.167289 0.846271 0.261634 0.090 Uiso 1 1 calc R U . . .
H56B H 0.148357 0.758293 0.316338 0.090 Uiso 1 1 calc R U . . .
H56C H 0.249325 0.762116 0.292131 0.090 Uiso 1 1 calc R U . . .
C57 C 0.3336(4) 0.9231(5) 0.3786(4) 0.0656(14) Uani 1 1 d D . . . .
H57A H 0.382493 0.885184 0.361445 0.098 Uiso 1 1 calc R U . . .
H57B H 0.368203 0.955306 0.432506 0.098 Uiso 1 1 calc R U . . .
H57C H 0.302525 0.971493 0.335138 0.098 Uiso 1 1 calc R U . . .
C58A C 0.0882(17) 0.9241(15) 0.6140(10) 0.060(6) Uani 0.639(14) 1 d D . P B 1
H58A H 0.157571 0.920831 0.656704 0.072 Uiso 0.639(14) 1 calc R U P B 1
C59A C 0.0293(16) 1.0006(13) 0.6447(11) 0.087(5) Uani 0.639(14) 1 d D . P B 1
H59A H 0.055355 1.064808 0.638726 0.130 Uiso 0.639(14) 1 calc R U P B 1
H59B H 0.037394 0.988928 0.704294 0.130 Uiso 0.639(14) 1 calc R U P B 1
H59C H -0.042340 0.997002 0.610617 0.130 Uiso 0.639(14) 1 calc R U P B 1
C60A C 0.0359(6) 0.8286(6) 0.6181(5) 0.055(2) Uani 0.639(14) 1 d D . P B 1
H60A H -0.034931 0.832197 0.581844 0.082 Uiso 0.639(14) 1 calc R U P B 1
H60B H 0.039622 0.815951 0.676583 0.082 Uiso 0.639(14) 1 calc R U P B 1
H60C H 0.069561 0.776408 0.598325 0.082 Uiso 0.639(14) 1 calc R U P B 1
C58B C 0.1027(17) 0.9380(18) 0.6188(10) 0.028(4) Uani 0.361(14) 1 d D . P B 2
H58B H 0.113954 0.869118 0.637077 0.033 Uiso 0.361(14) 1 calc R U P B 2
C59B C 0.0031(12) 0.9720(17) 0.6250(11) 0.046(4) Uani 0.361(14) 1 d D . P B 2
H59D H -0.001949 1.042167 0.618038 0.069 Uiso 0.361(14) 1 calc R U P B 2
H59E H -0.000813 0.954614 0.680580 0.069 Uiso 0.361(14) 1 calc R U P B 2
H59F H -0.052469 0.941280 0.580513 0.069 Uiso 0.361(14) 1 calc R U P B 2
C60B C 0.1870(9) 0.9993(12) 0.6756(7) 0.054(4) Uani 0.361(14) 1 d D . P B 2
H60D H 0.252139 0.970736 0.679267 0.081 Uiso 0.361(14) 1 calc R U P B 2
H60E H 0.181154 1.002298 0.732254 0.081 Uiso 0.361(14) 1 calc R U P B 2
H60F H 0.182426 1.064473 0.652112 0.081 Uiso 0.361(14) 1 calc R U P B 2
C61 C 0.8348(3) 0.1876(3) 0.9976(3) 0.0409(8) Uani 1 1 d . . . . .
C62 C 0.8956(3) 0.1290(3) 0.9668(3) 0.0381(8) Uani 1 1 d . . . . .
C63 C 0.9505(3) 0.0568(3) 1.0207(3) 0.0399(8) Uani 1 1 d . . . . .
H63 H 0.991547 0.014809 1.001212 0.048 Uiso 1 1 calc R U . . .
C64 C 0.9469(3) 0.0450(3) 1.1008(3) 0.0461(9) Uani 1 1 d . . . . .
H64 H 0.983891 -0.005263 1.136125 0.055 Uiso 1 1 calc R U . . .
C1A C 0.8883(4) 0.1076(5) 1.1298(3) 0.0574(12) Uani 1 1 d . . . . .
H1A H 0.887118 0.100528 1.185892 0.069 Uiso 1 1 calc R U . . .
C66 C 0.8314(4) 0.1802(4) 1.0788(3) 0.0532(11) Uani 1 1 d D . . . .
C67 C 0.9035(3) 0.1417(3) 0.8789(3) 0.0449(9) Uani 1 1 d D . . . .
H67 H 0.858905 0.196833 0.851107 0.054 Uiso 1 1 calc R U . . .
C68 C 0.8685(6) 0.0551(4) 0.8241(3) 0.0759(18) Uani 1 1 d D . . . .
H68A H 0.902673 -0.002423 0.854205 0.114 Uiso 1 1 calc R U . . .
H68B H 0.884328 0.062976 0.771715 0.114 Uiso 1 1 calc R U . . .
H68C H 0.795374 0.047747 0.810328 0.114 Uiso 1 1 calc R U . . .
C69 C 1.0106(5) 0.1685(8) 0.8864(5) 0.104(3) Uani 1 1 d D . . . .
H69A H 1.030987 0.226043 0.921957 0.156 Uiso 1 1 calc R U . . .
H69B H 1.014149 0.181775 0.830024 0.156 Uiso 1 1 calc R U . . .
H69C H 1.055897 0.114971 0.912218 0.156 Uiso 1 1 calc R U . . .
C70A C 0.7712(7) 0.2544(7) 1.1103(6) 0.062(2) Uani 0.765(12) 1 d D U P C 1
H70A H 0.706646 0.266130 1.062870 0.075 Uiso 0.765(12) 1 calc R U P C 1
C71A C 0.8251(6) 0.3518(6) 1.1325(6) 0.074(2) Uani 0.765(12) 1 d D U P C 1
H71A H 0.887731 0.343531 1.180303 0.111 Uiso 0.765(12) 1 calc R U P C 1
H71B H 0.781153 0.397687 1.148010 0.111 Uiso 0.765(12) 1 calc R U P C 1
H71C H 0.840833 0.376310 1.083460 0.111 Uiso 0.765(12) 1 calc R U P C 1
C72A C 0.7432(7) 0.2164(8) 1.1849(5) 0.076(2) Uani 0.765(12) 1 d D U P C 1
H72A H 0.716101 0.150936 1.172339 0.115 Uiso 0.765(12) 1 calc R U P C 1
H72B H 0.692105 0.258458 1.194617 0.115 Uiso 0.765(12) 1 calc R U P C 1
H72C H 0.803390 0.215314 1.235609 0.115 Uiso 0.765(12) 1 calc R U P C 1
C70B C 0.753(2) 0.226(3) 1.117(2) 0.073(6) Uani 0.235(12) 1 d D U P C 2
H70B H 0.715513 0.273618 1.072968 0.087 Uiso 0.235(12) 1 calc R U P C 2
C71B C 0.672(2) 0.170(2) 1.1381(19) 0.078(6) Uani 0.235(12) 1 d D U P C 2
H71D H 0.648858 0.115782 1.098684 0.117 Uiso 0.235(12) 1 calc R U P C 2
H71E H 0.614511 0.212719 1.133229 0.117 Uiso 0.235(12) 1 calc R U P C 2
H71F H 0.698937 0.145280 1.196097 0.117 Uiso 0.235(12) 1 calc R U P C 2
C72B C 0.815(2) 0.287(2) 1.1917(19) 0.089(7) Uani 0.235(12) 1 d D U P C 2
H72D H 0.852403 0.245161 1.238472 0.134 Uiso 0.235(12) 1 calc R U P C 2
H72E H 0.768922 0.328272 1.209881 0.134 Uiso 0.235(12) 1 calc R U P C 2
H72F H 0.861915 0.327745 1.174815 0.134 Uiso 0.235(12) 1 calc R U P C 2
C73A C 0.4973(5) 0.4988(5) 1.0476(4) 0.0454(13) Uani 0.684(4) 1 d D U P D 1
H73A H 0.446287 0.501134 1.077379 0.054 Uiso 0.684(4) 1 calc R U P D 1
Cl1A Cl 0.44685(14) 0.55541(19) 0.94748(11) 0.0687(6) Uani 0.684(4) 1 d D U P D
1
Cl2A Cl 0.5247(2) 0.37829(17) 1.0329(3) 0.0743(9) Uani 0.684(4) 1 d D U P D 1
Cl3A Cl 0.60679(12) 0.55916(14) 1.10873(12) 0.0562(5) Uani 0.684(4) 1 d D U P D
1
C73B C 0.5855(19) 0.5166(18) 1.0761(14) 0.105(7) Uani 0.316(4) 1 d D U P D 2
H73B H 0.552065 0.578849 1.052394 0.126 Uiso 0.316(4) 1 calc R U P D 2
Cl1B Cl 0.6004(7) 0.5075(5) 1.1827(6) 0.116(3) Uani 0.316(4) 1 d D U P D 2
Cl2B Cl 0.5195(11) 0.4193(12) 1.0173(10) 0.146(5) Uani 0.316(4) 1 d D U P D 2
Cl3B Cl 0.7097(10) 0.5108(8) 1.0692(8) 0.158(4) Uani 0.316(4) 1 d D U P D 2
C74A C 0.4553(4) 0.5449(4) 0.3912(3) 0.0487(11) Uani 0.880(5) 1 d D U P E 1
H74A H 0.528643 0.528266 0.414307 0.058 Uiso 0.880(5) 1 calc R U P E 1
Cl4A Cl 0.42965(15) 0.59802(17) 0.29037(14) 0.0674(5) Uani 0.880(5) 1 d D U P E
1
Cl5A Cl 0.3841(2) 0.43822(14) 0.37897(12) 0.0847(7) Uani 0.880(5) 1 d D U P E 1
Cl6A Cl 0.42547(17) 0.62096(14) 0.46332(15) 0.0860(7) Uani 0.880(5) 1 d D U P E
1
C74B C 0.372(2) 0.542(2) 0.340(2) 0.099(11) Uani 0.120(5) 1 d D U P E 2
H74B H 0.339356 0.503504 0.287119 0.118 Uiso 0.120(5) 1 calc R U P E 2
Cl4B Cl 0.4408(15) 0.6377(13) 0.3146(11) 0.087(5) Uani 0.120(5) 1 d D U P E 2
Cl5B Cl 0.276(2) 0.5775(17) 0.3823(17) 0.130(8) Uani 0.120(5) 1 d D U P E 2
Cl6B Cl 0.4513(15) 0.4622(17) 0.4178(16) 0.121(7) Uani 0.120(5) 1 d D U P E 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C20 1.399(5) . ?
N1 C1 1.402(5) . ?
N1 C49 1.457(5) . ?
N2 C10 1.397(5) . ?
N2 C11 1.405(6) . ?
N2 C61 1.459(5) . ?
O1 C1 1.215(5) . ?
O2 C20 1.211(5) . ?
O3 C10 1.216(5) . ?
O4 C11 1.208(5) . ?
C1 C2 1.479(5) . ?
C2 C3 1.377(5) . ?
C2 C21 1.417(5) . ?
C3 C4 1.401(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.410(5) . ?
C4 C25 1.499(5) . ?
C5 C22 1.441(5) . ?
C5 C6 1.476(5) . ?
C6 C7 1.414(5) . ?
C6 C23 1.433(5) . ?
C7 C8 1.409(6) . ?
C7 C31B 1.482(12) . ?
C7 C31A 1.493(8) . ?
C8 C9 1.370(6) . ?
C8 H8 0.9500 . ?
C9 C24 1.409(5) . ?
C9 C10 1.481(6) . ?
C11 C12 1.479(6) . ?
C12 C13 1.376(6) . ?
C12 C24 1.407(5) . ?
C13 C14 1.398(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.402(5) . ?
C14 C37 1.496(5) . ?
C15 C23 1.435(5) . ?
C15 C16 1.463(5) . ?
C16 C17 1.416(5) . ?
C16 C22 1.437(5) . ?
C17 C18 1.398(5) . ?
C17 C43 1.490(5) . ?
C18 C19 1.379(5) . ?
C18 H18 0.9500 . ?
C19 C21 1.410(5) . ?
C19 C20 1.474(5) . ?
C21 C22 1.414(5) . ?
C23 C24 1.412(5) . ?
C25 C30 1.381(7) . ?
C25 C26 1.388(6) . ?
C26 C27 1.380(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.362(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31A C36A 1.396(13) . ?
C31A C32A 1.399(14) . ?
C32A C33A 1.386(12) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.365(13) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.348(15) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.411(14) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C31B C32B 1.375(19) . ?
C31B C36B 1.377(19) . ?
C32B C33B 1.382(19) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.34(2) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.37(2) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.390(18) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C37 C42 1.396(6) . ?
C37 C38 1.398(6) . ?
C38 C39 1.384(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.386(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.391(5) . ?
C43 C44 1.402(5) . ?
C44 C45 1.387(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.379(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.391(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.399(6) . ?
C49 C54 1.404(6) . ?
C50 C51 1.397(6) . ?
C50 C55 1.507(7) . ?
C51 C52 1.377(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.387(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.402(6) . ?
C53 H53 0.9500 . ?
C54 C58B 1.524(14) . ?
C54 C58A 1.547(15) . ?
C55 C57 1.519(7) . ?
C55 C56 1.529(7) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58A C60A 1.53(2) . ?
C58A C59A 1.535(17) . ?
C58A H58A 1.0000 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C58B C60B 1.51(2) . ?
C58B C59B 1.512(17) . ?
C58B H58B 1.0000 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C61 C66 1.380(7) . ?
C61 C62 1.395(6) . ?
C62 C63 1.397(5) . ?
C62 C67 1.523(6) . ?
C63 C64 1.370(6) . ?
C63 H63 0.9500 . ?
C64 C1A 1.390(7) . ?
C64 H64 0.9500 . ?
C1A C66 1.389(7) . ?
C1A H1A 0.9500 . ?
C66 C70A 1.533(9) . ?
C66 C70B 1.57(2) . ?
C67 C68 1.493(7) . ?
C67 C69 1.514(7) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70A C72A 1.523(12) . ?
C70A C71A 1.532(12) . ?
C70A H70A 1.0000 . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
C70B C71B 1.53(2) . ?
C70B C72B 1.53(2) . ?
C70B H70B 1.0000 . ?
C71B H71D 0.9800 . ?
C71B H71E 0.9800 . ?
C71B H71F 0.9800 . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
C73A Cl2A 1.751(7) . ?
C73A Cl3A 1.752(6) . ?
C73A Cl1A 1.773(7) . ?
C73A H73A 1.0000 . ?
C73B Cl1B 1.73(2) . ?
C73B Cl2B 1.74(2) . ?
C73B Cl3B 1.79(2) . ?
C73B H73B 1.0000 . ?
C74A Cl6A 1.756(5) . ?
C74A Cl5A 1.760(6) . ?
C74A Cl4A 1.766(5) . ?
C74A H74A 1.0000 . ?
C74B Cl4B 1.78(3) . ?
C74B Cl6B 1.79(3) . ?
C74B Cl5B 1.80(3) . ?
C74B H74B 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
C20 N1 C1 124.7(3) . . ?
C20 N1 C49 117.3(3) . . ?
C1 N1 C49 117.5(3) . . ?
C10 N2 C11 124.9(3) . . ?
C10 N2 C61 116.5(3) . . ?
C11 N2 C61 118.6(3) . . ?
O1 C1 N1 120.4(4) . . ?
O1 C1 C2 122.8(4) . . ?
N1 C1 C2 116.8(3) . . ?
C3 C2 C21 119.0(3) . . ?
C3 C2 C1 120.5(3) . . ?
C21 C2 C1 120.4(3) . . ?
C2 C3 C4 122.2(3) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 C25 116.5(3) . . ?
C5 C4 C25 123.9(3) . . ?
C4 C5 C22 118.3(3) . . ?
C4 C5 C6 125.3(3) . . ?
C22 C5 C6 116.4(3) . . ?
C7 C6 C23 118.5(3) . . ?
C7 C6 C5 124.7(3) . . ?
C23 C6 C5 116.8(3) . . ?
C8 C7 C6 118.4(3) . . ?
C8 C7 C31B 113.2(15) . . ?
C6 C7 C31B 128.1(15) . . ?
C8 C7 C31A 118.9(8) . . ?
C6 C7 C31A 122.2(8) . . ?
C9 C8 C7 122.2(4) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C24 119.5(4) . . ?
C8 C9 C10 120.0(4) . . ?
C24 C9 C10 120.3(4) . . ?
O3 C10 N2 120.3(4) . . ?
O3 C10 C9 122.9(4) . . ?
N2 C10 C9 116.8(3) . . ?
O4 C11 N2 120.6(4) . . ?
O4 C11 C12 123.1(4) . . ?
N2 C11 C12 116.3(3) . . ?
C13 C12 C24 119.2(4) . . ?
C13 C12 C11 119.9(4) . . ?
C24 C12 C11 120.9(4) . . ?
C12 C13 C14 122.2(4) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C13 C14 C15 119.5(3) . . ?
C13 C14 C37 115.6(3) . . ?
C15 C14 C37 124.7(3) . . ?
C14 C15 C23 118.2(3) . . ?
C14 C15 C16 124.6(3) . . ?
C23 C15 C16 117.2(3) . . ?
C17 C16 C22 118.1(3) . . ?
C17 C16 C15 125.1(3) . . ?
C22 C16 C15 116.8(3) . . ?
C18 C17 C16 118.7(3) . . ?
C18 C17 C43 117.6(3) . . ?
C16 C17 C43 123.6(3) . . ?
C19 C18 C17 122.6(3) . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C18 C19 C21 119.1(3) . . ?
C18 C19 C20 120.5(3) . . ?
C21 C19 C20 120.4(3) . . ?
O2 C20 N1 119.9(4) . . ?
O2 C20 C19 123.1(4) . . ?
N1 C20 C19 117.0(3) . . ?
C19 C21 C22 119.7(3) . . ?
C19 C21 C2 120.2(3) . . ?
C22 C21 C2 120.1(3) . . ?
C21 C22 C16 119.5(3) . . ?
C21 C22 C5 119.3(3) . . ?
C16 C22 C5 121.2(3) . . ?
C24 C23 C6 119.3(3) . . ?
C24 C23 C15 119.5(3) . . ?
C6 C23 C15 121.1(3) . . ?
C12 C24 C9 120.3(4) . . ?
C12 C24 C23 119.9(3) . . ?
C9 C24 C23 119.8(3) . . ?
C30 C25 C26 119.1(4) . . ?
C30 C25 C4 120.0(4) . . ?
C26 C25 C4 120.8(4) . . ?
C27 C26 C25 120.8(5) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 120.1(5) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.0(5) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 119.9(5) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C25 C30 C29 120.0(5) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C36A C31A C32A 116.5(8) . . ?
C36A C31A C7 121.5(10) . . ?
C32A C31A C7 122.0(10) . . ?
C33A C32A C31A 121.1(10) . . ?
C33A C32A H32A 119.5 . . ?
C31A C32A H32A 119.5 . . ?
C34A C33A C32A 121.4(9) . . ?
C34A C33A H33A 119.3 . . ?
C32A C33A H33A 119.3 . . ?
C35A C34A C33A 119.2(9) . . ?
C35A C34A H34A 120.4 . . ?
C33A C34A H34A 120.4 . . ?
C34A C35A C36A 120.9(10) . . ?
C34A C35A H35A 119.6 . . ?
C36A C35A H35A 119.6 . . ?
C31A C36A C35A 120.9(10) . . ?
C31A C36A H36A 119.6 . . ?
C35A C36A H36A 119.6 . . ?
C32B C31B C36B 120.6(14) . . ?
C32B C31B C7 117.4(17) . . ?
C36B C31B C7 120.7(17) . . ?
C31B C32B C33B 121.4(16) . . ?
C31B C32B H32B 119.3 . . ?
C33B C32B H32B 119.3 . . ?
C34B C33B C32B 118.1(16) . . ?
C34B C33B H33B 121.0 . . ?
C32B C33B H33B 121.0 . . ?
C33B C34B C35B 120.7(15) . . ?
C33B C34B H34B 119.6 . . ?
C35B C34B H34B 119.6 . . ?
C34B C35B C36B 122.7(16) . . ?
C34B C35B H35B 118.7 . . ?
C36B C35B H35B 118.7 . . ?
C31B C36B C35B 116.0(17) . . ?
C31B C36B H36B 122.0 . . ?
C35B C36B H36B 122.0 . . ?
C42 C37 C38 119.2(4) . . ?
C42 C37 C14 120.7(3) . . ?
C38 C37 C14 119.7(4) . . ?
C39 C38 C37 120.7(4) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 119.5(4) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C39 C40 C41 120.5(4) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C42 120.1(5) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C37 119.9(4) . . ?
C41 C42 H42 120.1 . . ?
C37 C42 H42 120.1 . . ?
C48 C43 C44 118.1(3) . . ?
C48 C43 C17 121.0(3) . . ?
C44 C43 C17 120.6(3) . . ?
C45 C44 C43 120.4(4) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C46 C45 C44 120.6(4) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C47 C46 C45 119.7(4) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C48 119.9(4) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C43 C48 C47 121.3(4) . . ?
C43 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C50 C49 C54 123.4(4) . . ?
C50 C49 N1 118.1(4) . . ?
C54 C49 N1 118.5(3) . . ?
C51 C50 C49 117.2(4) . . ?
C51 C50 C55 120.7(4) . . ?
C49 C50 C55 122.1(4) . . ?
C52 C51 C50 121.1(4) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C51 C52 C53 120.4(4) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C52 C53 C54 121.3(4) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C53 C54 C49 116.5(4) . . ?
C53 C54 C58B 121.3(9) . . ?
C49 C54 C58B 121.5(8) . . ?
C53 C54 C58A 121.7(9) . . ?
C49 C54 C58A 121.7(9) . . ?
C50 C55 C57 111.2(4) . . ?
C50 C55 C56 111.3(4) . . ?
C57 C55 C56 111.5(4) . . ?
C50 C55 H55 107.5 . . ?
C57 C55 H55 107.5 . . ?
C56 C55 H55 107.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60A C58A C59A 105.3(13) . . ?
C60A C58A C54 115.0(12) . . ?
C59A C58A C54 114.2(14) . . ?
C60A C58A H58A 107.3 . . ?
C59A C58A H58A 107.3 . . ?
C54 C58A H58A 107.3 . . ?
C58A C59A H59A 109.5 . . ?
C58A C59A H59B 109.5 . . ?
H59A C59A H59B 109.5 . . ?
C58A C59A H59C 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C58A C60A H60A 109.5 . . ?
C58A C60A H60B 109.5 . . ?
H60A C60A H60B 109.5 . . ?
C58A C60A H60C 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C60B C58B C59B 109.3(15) . . ?
C60B C58B C54 109.8(15) . . ?
C59B C58B C54 109.2(14) . . ?
C60B C58B H58B 109.5 . . ?
C59B C58B H58B 109.5 . . ?
C54 C58B H58B 109.5 . . ?
C58B C59B H59D 109.5 . . ?
C58B C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C58B C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C58B C60B H60D 109.5 . . ?
C58B C60B H60E 109.5 . . ?
H60D C60B H60E 109.5 . . ?
C58B C60B H60F 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C66 C61 C62 123.1(4) . . ?
C66 C61 N2 118.4(4) . . ?
C62 C61 N2 118.5(4) . . ?
C61 C62 C63 117.0(4) . . ?
C61 C62 C67 122.7(4) . . ?
C63 C62 C67 120.3(4) . . ?
C64 C63 C62 121.7(4) . . ?
C64 C63 H63 119.1 . . ?
C62 C63 H63 119.1 . . ?
C63 C64 C1A 119.1(4) . . ?
C63 C64 H64 120.4 . . ?
C1A C64 H64 120.4 . . ?
C66 C1A C64 121.6(4) . . ?
C66 C1A H1A 119.2 . . ?
C64 C1A H1A 119.2 . . ?
C61 C66 C1A 117.3(4) . . ?
C61 C66 C70A 119.5(5) . . ?
C1A C66 C70A 123.1(6) . . ?
C61 C66 C70B 128.7(16) . . ?
C1A C66 C70B 112.4(16) . . ?
C68 C67 C69 111.4(6) . . ?
C68 C67 C62 112.7(4) . . ?
C69 C67 C62 109.7(4) . . ?
C68 C67 H67 107.6 . . ?
C69 C67 H67 107.6 . . ?
C62 C67 H67 107.6 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C72A C70A C71A 110.3(7) . . ?
C72A C70A C66 111.8(8) . . ?
C71A C70A C66 113.0(7) . . ?
C72A C70A H70A 107.1 . . ?
C71A C70A H70A 107.1 . . ?
C66 C70A H70A 107.1 . . ?
C70A C71A H71A 109.5 . . ?
C70A C71A H71B 109.5 . . ?
H71A C71A H71B 109.5 . . ?
C70A C71A H71C 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C70A C72A H72A 109.5 . . ?
C70A C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
C70A C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
C71B C70B C72B 111(2) . . ?
C71B C70B C66 125(2) . . ?
C72B C70B C66 106(2) . . ?
C71B C70B H70B 104.4 . . ?
C72B C70B H70B 104.4 . . ?
C66 C70B H70B 104.4 . . ?
C70B C71B H71D 109.5 . . ?
C70B C71B H71E 109.5 . . ?
H71D C71B H71E 109.5 . . ?
C70B C71B H71F 109.5 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
C70B C72B H72D 109.5 . . ?
C70B C72B H72E 109.5 . . ?
H72D C72B H72E 109.5 . . ?
C70B C72B H72F 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
Cl2A C73A Cl3A 110.3(4) . . ?
Cl2A C73A Cl1A 109.1(4) . . ?
Cl3A C73A Cl1A 109.8(4) . . ?
Cl2A C73A H73A 109.2 . . ?
Cl3A C73A H73A 109.2 . . ?
Cl1A C73A H73A 109.2 . . ?
Cl1B C73B Cl2B 112.7(14) . . ?
Cl1B C73B Cl3B 106.1(14) . . ?
Cl2B C73B Cl3B 106.0(13) . . ?
Cl1B C73B H73B 110.6 . . ?
Cl2B C73B H73B 110.6 . . ?
Cl3B C73B H73B 110.6 . . ?
Cl6A C74A Cl5A 109.2(3) . . ?
Cl6A C74A Cl4A 112.8(3) . . ?
Cl5A C74A Cl4A 108.2(3) . . ?
Cl6A C74A H74A 108.9 . . ?
Cl5A C74A H74A 108.9 . . ?
Cl4A C74A H74A 108.9 . . ?
Cl4B C74B Cl6B 112(2) . . ?
Cl4B C74B Cl5B 115(2) . . ?
Cl6B C74B Cl5B 105(2) . . ?
Cl4B C74B H74B 108.1 . . ?
Cl6B C74B H74B 108.1 . . ?
Cl5B C74B H74B 108.1 . . ?

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
C20 N1 C1 O1 -175.4(4) . . . . ?
C49 N1 C1 O1 -4.6(6) . . . . ?
C20 N1 C1 C2 2.7(6) . . . . ?
C49 N1 C1 C2 173.5(3) . . . . ?
O1 C1 C2 C3 3.7(6) . . . . ?
N1 C1 C2 C3 -174.4(4) . . . . ?
O1 C1 C2 C21 -179.9(4) . . . . ?
N1 C1 C2 C21 2.0(5) . . . . ?
C21 C2 C3 C4 6.3(6) . . . . ?
C1 C2 C3 C4 -177.3(4) . . . . ?
C2 C3 C4 C5 2.5(6) . . . . ?
C2 C3 C4 C25 -175.6(4) . . . . ?
C3 C4 C5 C22 -12.3(5) . . . . ?
C25 C4 C5 C22 165.6(3) . . . . ?
C3 C4 C5 C6 167.0(4) . . . . ?
C25 C4 C5 C6 -15.1(6) . . . . ?
C4 C5 C6 C7 -29.8(6) . . . . ?
C22 C5 C6 C7 149.5(4) . . . . ?
C4 C5 C6 C23 150.8(4) . . . . ?
C22 C5 C6 C23 -29.8(5) . . . . ?
C23 C6 C7 C8 -15.3(5) . . . . ?
C5 C6 C7 C8 165.4(4) . . . . ?
C23 C6 C7 C31B 171.1(19) . . . . ?
C5 C6 C7 C31B -8(2) . . . . ?
C23 C6 C7 C31A 156.7(10) . . . . ?
C5 C6 C7 C31A -22.6(11) . . . . ?
C6 C7 C8 C9 4.0(6) . . . . ?
C31B C7 C8 C9 178.5(17) . . . . ?
C31A C7 C8 C9 -168.3(10) . . . . ?
C7 C8 C9 C24 7.6(6) . . . . ?
C7 C8 C9 C10 -178.0(4) . . . . ?
C11 N2 C10 O3 173.4(4) . . . . ?
C61 N2 C10 O3 -7.2(6) . . . . ?
C11 N2 C10 C9 -8.0(6) . . . . ?
C61 N2 C10 C9 171.4(4) . . . . ?
C8 C9 C10 O3 9.8(6) . . . . ?
C24 C9 C10 O3 -175.8(4) . . . . ?
C8 C9 C10 N2 -168.7(4) . . . . ?
C24 C9 C10 N2 5.6(6) . . . . ?
C10 N2 C11 O4 -175.1(5) . . . . ?
C61 N2 C11 O4 5.5(7) . . . . ?
C10 N2 C11 C12 4.6(7) . . . . ?
C61 N2 C11 C12 -174.9(4) . . . . ?
O4 C11 C12 C13 1.2(7) . . . . ?
N2 C11 C12 C13 -178.4(4) . . . . ?
O4 C11 C12 C24 -178.9(5) . . . . ?
N2 C11 C12 C24 1.5(6) . . . . ?
C24 C12 C13 C14 4.3(6) . . . . ?
C11 C12 C13 C14 -175.7(4) . . . . ?
C12 C13 C14 C15 2.9(6) . . . . ?
C12 C13 C14 C37 -173.0(4) . . . . ?
C13 C14 C15 C23 -12.3(5) . . . . ?
C37 C14 C15 C23 163.2(4) . . . . ?
C13 C14 C15 C16 167.5(4) . . . . ?
C37 C14 C15 C16 -17.0(6) . . . . ?
C14 C15 C16 C17 -29.7(6) . . . . ?
C23 C15 C16 C17 150.1(3) . . . . ?
C14 C15 C16 C22 151.1(3) . . . . ?
C23 C15 C16 C22 -29.1(5) . . . . ?
C22 C16 C17 C18 -15.9(5) . . . . ?
C15 C16 C17 C18 164.9(3) . . . . ?
C22 C16 C17 C43 159.4(3) . . . . ?
C15 C16 C17 C43 -19.8(6) . . . . ?
C16 C17 C18 C19 5.0(6) . . . . ?
C43 C17 C18 C19 -170.6(4) . . . . ?
C17 C18 C19 C21 6.2(6) . . . . ?
C17 C18 C19 C20 -175.5(4) . . . . ?
C1 N1 C20 O2 173.4(5) . . . . ?
C49 N1 C20 O2 2.6(7) . . . . ?
C1 N1 C20 C19 -8.1(6) . . . . ?
C49 N1 C20 C19 -178.9(3) . . . . ?
C18 C19 C20 O2 9.3(7) . . . . ?
C21 C19 C20 O2 -172.5(5) . . . . ?
C18 C19 C20 N1 -169.1(4) . . . . ?
C21 C19 C20 N1 9.1(6) . . . . ?
C18 C19 C21 C22 -6.0(5) . . . . ?
C20 C19 C21 C22 175.7(3) . . . . ?
C18 C19 C21 C2 173.3(4) . . . . ?
C20 C19 C21 C2 -4.9(6) . . . . ?
C3 C2 C21 C19 175.7(4) . . . . ?
C1 C2 C21 C19 -0.7(5) . . . . ?
C3 C2 C21 C22 -5.0(5) . . . . ?
C1 C2 C21 C22 178.6(3) . . . . ?
C19 C21 C22 C16 -5.1(5) . . . . ?
C2 C21 C22 C16 175.5(3) . . . . ?
C19 C21 C22 C5 174.5(3) . . . . ?
C2 C21 C22 C5 -4.9(5) . . . . ?
C17 C16 C22 C21 16.1(5) . . . . ?
C15 C16 C22 C21 -164.6(3) . . . . ?
C17 C16 C22 C5 -163.5(3) . . . . ?
C15 C16 C22 C5 15.7(5) . . . . ?
C4 C5 C22 C21 13.4(5) . . . . ?
C6 C5 C22 C21 -165.9(3) . . . . ?
C4 C5 C22 C16 -167.0(3) . . . . ?
C6 C5 C22 C16 13.7(5) . . . . ?
C7 C6 C23 C24 15.4(5) . . . . ?
C5 C6 C23 C24 -165.3(3) . . . . ?
C7 C6 C23 C15 -162.6(3) . . . . ?
C5 C6 C23 C15 16.8(5) . . . . ?
C14 C15 C23 C24 14.7(5) . . . . ?
C16 C15 C23 C24 -165.1(3) . . . . ?
C14 C15 C23 C6 -167.4(3) . . . . ?
C16 C15 C23 C6 12.9(5) . . . . ?
C13 C12 C24 C9 176.4(4) . . . . ?
C11 C12 C24 C9 -3.5(6) . . . . ?
C13 C12 C24 C23 -1.8(6) . . . . ?
C11 C12 C24 C23 178.3(4) . . . . ?
C8 C9 C24 C12 174.3(4) . . . . ?
C10 C9 C24 C12 -0.1(6) . . . . ?
C8 C9 C24 C23 -7.6(6) . . . . ?
C10 C9 C24 C23 178.1(3) . . . . ?
C6 C23 C24 C12 174.3(4) . . . . ?
C15 C23 C24 C12 -7.8(5) . . . . ?
C6 C23 C24 C9 -3.9(5) . . . . ?
C15 C23 C24 C9 174.1(3) . . . . ?
C3 C4 C25 C30 130.4(4) . . . . ?
C5 C4 C25 C30 -47.6(6) . . . . ?
C3 C4 C25 C26 -46.0(5) . . . . ?
C5 C4 C25 C26 136.0(4) . . . . ?
C30 C25 C26 C27 2.6(6) . . . . ?
C4 C25 C26 C27 179.1(4) . . . . ?
C25 C26 C27 C28 -1.6(7) . . . . ?
C26 C27 C28 C29 -0.3(8) . . . . ?
C27 C28 C29 C30 1.2(8) . . . . ?
C26 C25 C30 C29 -1.7(6) . . . . ?
C4 C25 C30 C29 -178.1(4) . . . . ?
C28 C29 C30 C25 -0.2(7) . . . . ?
C8 C7 C31A C36A -39(2) . . . . ?
C6 C7 C31A C36A 149.0(14) . . . . ?
C8 C7 C31A C32A 139.1(15) . . . . ?
C6 C7 C31A C32A -33(2) . . . . ?
C36A C31A C32A C33A -2(3) . . . . ?
C7 C31A C32A C33A 179.6(13) . . . . ?
C31A C32A C33A C34A 1(2) . . . . ?
C32A C33A C34A C35A 1.4(17) . . . . ?
C33A C34A C35A C36A -2.2(18) . . . . ?
C32A C31A C36A C35A 1(3) . . . . ?
C7 C31A C36A C35A 179.5(14) . . . . ?
C34A C35A C36A C31A 1(2) . . . . ?
C8 C7 C31B C32B 134(3) . . . . ?
C6 C7 C31B C32B -52(4) . . . . ?
C8 C7 C31B C36B -33(4) . . . . ?
C6 C7 C31B C36B 141(3) . . . . ?
C36B C31B C32B C33B -8(6) . . . . ?
C7 C31B C32B C33B -175(2) . . . . ?
C31B C32B C33B C34B 8(4) . . . . ?
C32B C33B C34B C35B -4(3) . . . . ?
C33B C34B C35B C36B -1(3) . . . . ?
C32B C31B C36B C35B 3(5) . . . . ?
C7 C31B C36B C35B 170(3) . . . . ?
C34B C35B C36B C31B 1(4) . . . . ?
C13 C14 C37 C42 127.0(4) . . . . ?
C15 C14 C37 C42 -48.6(6) . . . . ?
C13 C14 C37 C38 -45.6(5) . . . . ?
C15 C14 C37 C38 138.7(4) . . . . ?
C42 C37 C38 C39 1.1(6) . . . . ?
C14 C37 C38 C39 173.9(4) . . . . ?
C37 C38 C39 C40 -0.7(6) . . . . ?
C38 C39 C40 C41 -1.0(7) . . . . ?
C39 C40 C41 C42 2.3(7) . . . . ?
C40 C41 C42 C37 -1.8(7) . . . . ?
C38 C37 C42 C41 0.1(6) . . . . ?
C14 C37 C42 C41 -172.6(4) . . . . ?
C18 C17 C43 C48 -35.8(5) . . . . ?
C16 C17 C43 C48 148.9(4) . . . . ?
C18 C17 C43 C44 137.9(4) . . . . ?
C16 C17 C43 C44 -37.5(5) . . . . ?
C48 C43 C44 C45 -0.7(6) . . . . ?
C17 C43 C44 C45 -174.6(4) . . . . ?
C43 C44 C45 C46 1.6(7) . . . . ?
C44 C45 C46 C47 -1.3(7) . . . . ?
C45 C46 C47 C48 0.2(7) . . . . ?
C44 C43 C48 C47 -0.4(6) . . . . ?
C17 C43 C48 C47 173.5(4) . . . . ?
C46 C47 C48 C43 0.6(6) . . . . ?
C20 N1 C49 C50 90.7(4) . . . . ?
C1 N1 C49 C50 -80.8(4) . . . . ?
C20 N1 C49 C54 -87.9(4) . . . . ?
C1 N1 C49 C54 100.6(4) . . . . ?
C54 C49 C50 C51 0.3(6) . . . . ?
N1 C49 C50 C51 -178.2(3) . . . . ?
C54 C49 C50 C55 178.6(4) . . . . ?
N1 C49 C50 C55 0.0(5) . . . . ?
C49 C50 C51 C52 -0.8(6) . . . . ?
C55 C50 C51 C52 -179.1(4) . . . . ?
C50 C51 C52 C53 0.7(6) . . . . ?
C51 C52 C53 C54 -0.1(6) . . . . ?
C52 C53 C54 C49 -0.4(6) . . . . ?
C52 C53 C54 C58B 170.2(12) . . . . ?
C52 C53 C54 C58A -177.9(10) . . . . ?
C50 C49 C54 C53 0.3(6) . . . . ?
N1 C49 C54 C53 178.8(3) . . . . ?
C50 C49 C54 C58B -170.3(12) . . . . ?
N1 C49 C54 C58B 8.2(13) . . . . ?
C50 C49 C54 C58A 177.8(10) . . . . ?
N1 C49 C54 C58A -3.7(11) . . . . ?
C51 C50 C55 C57 63.4(5) . . . . ?
C49 C50 C55 C57 -114.8(4) . . . . ?
C51 C50 C55 C56 -61.6(5) . . . . ?
C49 C50 C55 C56 120.2(4) . . . . ?
C53 C54 C58A C60A 106.8(13) . . . . ?
C49 C54 C58A C60A -70.6(16) . . . . ?
C53 C54 C58A C59A -15(2) . . . . ?
C49 C54 C58A C59A 167.5(12) . . . . ?
C53 C54 C58B C60B -90.7(14) . . . . ?
C49 C54 C58B C60B 79.4(16) . . . . ?
C53 C54 C58B C59B 29(2) . . . . ?
C49 C54 C58B C59B -160.6(12) . . . . ?
C10 N2 C61 C66 -79.4(5) . . . . ?
C11 N2 C61 C66 100.1(5) . . . . ?
C10 N2 C61 C62 98.4(5) . . . . ?
C11 N2 C61 C62 -82.1(5) . . . . ?
C66 C61 C62 C63 3.4(6) . . . . ?
N2 C61 C62 C63 -174.3(3) . . . . ?
C66 C61 C62 C67 -176.3(4) . . . . ?
N2 C61 C62 C67 5.9(6) . . . . ?
C61 C62 C63 C64 -1.3(6) . . . . ?
C67 C62 C63 C64 178.5(4) . . . . ?
C62 C63 C64 C1A -1.1(6) . . . . ?
C63 C64 C1A C66 1.7(8) . . . . ?
C62 C61 C66 C1A -2.9(7) . . . . ?
N2 C61 C66 C1A 174.8(4) . . . . ?
C62 C61 C66 C70A 173.5(5) . . . . ?
N2 C61 C66 C70A -8.7(7) . . . . ?
C62 C61 C66 C70B -167.1(14) . . . . ?
N2 C61 C66 C70B 10.7(15) . . . . ?
C64 C1A C66 C61 0.3(8) . . . . ?
C64 C1A C66 C70A -176.0(6) . . . . ?
C64 C1A C66 C70B 166.9(12) . . . . ?
C61 C62 C67 C68 -118.5(5) . . . . ?
C63 C62 C67 C68 61.7(6) . . . . ?
C61 C62 C67 C69 116.8(6) . . . . ?
C63 C62 C67 C69 -63.0(7) . . . . ?
C61 C66 C70A C72A 158.9(6) . . . . ?
C1A C66 C70A C72A -24.8(10) . . . . ?
C61 C66 C70A C71A -75.9(9) . . . . ?
C1A C66 C70A C71A 100.4(9) . . . . ?
C61 C66 C70B C71B 107(3) . . . . ?
C1A C66 C70B C71B -58(3) . . . . ?
C61 C66 C70B C72B -122(2) . . . . ?
C1A C66 C70B C72B 73(3) . . . . ?

_refine_diff_density_max         0.559
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.065

