# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_Z_1_Cl
_database_code_depnum_ccdc_archive 'CCDC 2400475'
loop_
_audit_author_name
_audit_author_address
'Maxime Siegler'
;Johns Hopkins University
United States of America
;
_audit_update_record             
;
2024-11-05 deposited with the CCDC.	2024-12-20 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         
'C30 H36 N3 O8, C46 H44 N2 O8, 0.794(C H2 Cl2), Cl'
_chemical_formula_sum            'C76.79 H81.59 Cl2.59 N5 O16'
_chemical_formula_weight         1422.23

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

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

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

_cell_length_a                   14.9514(4)
_cell_length_b                   16.3606(7)
_cell_length_c                   17.5556(7)
_cell_angle_alpha                80.287(3)
_cell_angle_beta                 65.353(3)
_cell_angle_gamma                69.019(3)
_cell_volume                     3643.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    12750
_cell_measurement_theta_min      2.7110
_cell_measurement_theta_max      67.2760

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             1499
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    1.582
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.738
_oxdiff_exptl_absorpt_empirical_full_max 1.362
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_reflns_number            48041
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.770
_diffrn_reflns_theta_max         67.248
_diffrn_reflns_theta_full        67.248
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13000
_reflns_number_gt                9314
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0757P)²+1.1997P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00057(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13000
_refine_ls_number_parameters     1089
_refine_ls_number_restraints     652
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1465
_refine_ls_wR_factor_gt          0.1302
_refine_ls_goodness_of_fit_ref   1.029
_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
C1 C 0.2505(2) 0.0914(2) 0.8933(2) 0.0557(8) Uani 1 1 d . . . . .
C2 C 0.2336(3) 0.0454(3) 0.9786(2) 0.0750(11) Uani 1 1 d . . . . .
H2A H 0.287758 -0.012508 0.973618 0.090 Uiso 1 1 calc R U . . .
H2B H 0.164578 0.036975 1.003653 0.090 Uiso 1 1 calc R U . . .
C3 C 0.2406(3) 0.1060(2) 1.0322(2) 0.0707(10) Uani 1 1 d . . . . .
H3A H 0.189877 0.106543 1.090729 0.085 Uiso 1 1 calc R U . . .
H3B H 0.311325 0.088010 1.032022 0.085 Uiso 1 1 calc R U . . .
C4 C 0.2149(2) 0.1937(2) 0.98962(19) 0.0536(8) Uani 1 1 d . . . . .
C5 C 0.1820(2) 0.2747(2) 1.02240(19) 0.0556(8) Uani 1 1 d . . . . .
H5 H 0.174396 0.279423 1.078130 0.067 Uiso 1 1 calc R U . . .
C6 C 0.1596(2) 0.3501(2) 0.97406(18) 0.0482(7) Uani 1 1 d . . . . .
H6 H 0.136367 0.406287 0.996624 0.058 Uiso 1 1 calc R U . . .
C7 C 0.17178(19) 0.34212(18) 0.89258(17) 0.0412(6) Uani 1 1 d . . . . .
C8 C 0.20507(19) 0.26025(18) 0.85879(18) 0.0421(6) Uani 1 1 d . . . . .
H8 H 0.213348 0.255687 0.802835 0.051 Uiso 1 1 calc R U . . .
C9 C 0.2261(2) 0.18503(19) 0.90772(19) 0.0473(7) Uani 1 1 d . . . . .
C11 C 0.0934(2) 0.49592(17) 0.87864(17) 0.0411(6) Uani 1 1 d . . . . .
H11A H 0.130296 0.509446 0.907962 0.049 Uiso 1 1 calc R U . . .
H11B H 0.024980 0.493797 0.920676 0.049 Uiso 1 1 calc R U . . .
C12 C 0.07826(19) 0.56610(17) 0.81397(16) 0.0377(6) Uani 1 1 d . . . . .
H12A H 0.059217 0.545872 0.774499 0.045 Uiso 1 1 calc R U . . .
H12B H 0.021708 0.619387 0.841291 0.045 Uiso 1 1 calc R U . . .
C14 C 0.16987(19) 0.66188(16) 0.72323(16) 0.0367(5) Uani 1 1 d . . . . .
C15 C 0.08484(19) 0.71559(17) 0.70672(17) 0.0390(6) Uani 1 1 d . . . . .
H15 H 0.022552 0.700906 0.729150 0.047 Uiso 1 1 calc R U . . .
C16 C 0.0895(2) 0.79171(17) 0.65709(17) 0.0402(6) Uani 1 1 d . . . . .
H16 H 0.030314 0.828447 0.646166 0.048 Uiso 1 1 calc R U . . .
C17 C 0.17976(19) 0.81365(16) 0.62390(17) 0.0381(6) Uani 1 1 d . . . . .
C18 C 0.2653(2) 0.75977(17) 0.64169(17) 0.0405(6) Uani 1 1 d . . . . .
H18 H 0.327391 0.774761 0.619847 0.049 Uiso 1 1 calc R U . . .
C19 C 0.2606(2) 0.68429(17) 0.69115(17) 0.0400(6) Uani 1 1 d . . . . .
H19 H 0.319204 0.648012 0.703063 0.048 Uiso 1 1 calc R U . . .
C21 C 0.1044(2) 0.94883(17) 0.56200(18) 0.0424(6) Uani 1 1 d . . . . .
H21A H 0.049068 0.970809 0.616840 0.051 Uiso 1 1 calc R U . . .
H21B H 0.076908 0.921437 0.534239 0.051 Uiso 1 1 calc R U . . .
C22 C 0.1371(2) 1.02285(17) 0.50847(18) 0.0448(6) Uani 1 1 d . . . . .
H22A H 0.074620 1.072583 0.509765 0.054 Uiso 1 1 calc R U . . .
H22B H 0.175754 1.042757 0.531633 0.054 Uiso 1 1 calc R U . . .
C24 C 0.2705(2) 1.03792(16) 0.37083(19) 0.0447(6) Uani 1 1 d . . . . .
C26 C 0.3296(2) 1.00894(17) 0.28180(18) 0.0449(6) Uani 1 1 d . . . . .
C27 C 0.4167(2) 1.0346(2) 0.2336(2) 0.0575(8) Uani 1 1 d . . . . .
H27 H 0.437814 1.068174 0.258030 0.069 Uiso 1 1 calc R U . . .
C28 C 0.4720(3) 1.0117(2) 0.1513(2) 0.0646(9) Uani 1 1 d . . . . .
H28 H 0.530662 1.030371 0.118840 0.077 Uiso 1 1 calc R U . . .
C29 C 0.4434(2) 0.9616(2) 0.1147(2) 0.0538(7) Uani 1 1 d . . . . .
H29 H 0.482365 0.946017 0.057595 0.065 Uiso 1 1 calc R U . . .
C30 C 0.3570(2) 0.93394(17) 0.16220(18) 0.0440(6) Uani 1 1 d . . . . .
C31 C 0.2995(2) 0.95953(16) 0.24492(17) 0.0408(6) Uani 1 1 d . . . . .
H31 H 0.239051 0.943240 0.276832 0.049 Uiso 1 1 calc R U . . .
C32 C 0.3352(2) 0.87362(17) 0.12144(17) 0.0413(6) Uani 1 1 d . . . . .
C35 C 0.2650(2) 0.75485(18) 0.14135(18) 0.0470(6) Uani 1 1 d . . . . .
H35A H 0.331416 0.725086 0.096133 0.056 Uiso 1 1 calc R U . . .
H35B H 0.211096 0.779133 0.117445 0.056 Uiso 1 1 calc R U . . .
C36 C 0.2348(2) 0.68964(17) 0.21065(18) 0.0416(6) Uani 1 1 d . . . . .
H36A H 0.169723 0.719064 0.257203 0.050 Uiso 1 1 calc R U . . .
H36B H 0.223593 0.643194 0.189538 0.050 Uiso 1 1 calc R U . . .
C38 C 0.31370(18) 0.58288(16) 0.29424(16) 0.0364(5) Uani 1 1 d . . . . .
C39 C 0.22887(18) 0.55230(16) 0.33135(16) 0.0346(5) Uani 1 1 d . . . . .
H39 H 0.166560 0.582998 0.322567 0.041 Uiso 1 1 calc R U . . .
C40 C 0.23586(17) 0.47675(16) 0.38122(15) 0.0340(5) Uani 1 1 d . . . . .
H40 H 0.178438 0.455279 0.405779 0.041 Uiso 1 1 calc R U . . .
C41 C 0.32572(18) 0.43229(15) 0.39556(16) 0.0338(5) Uani 1 1 d . . . . .
C42 C 0.40857(18) 0.46508(17) 0.36168(17) 0.0402(6) Uani 1 1 d . . . . .
H42 H 0.469510 0.436045 0.372882 0.048 Uiso 1 1 calc R U . . .
C43 C 0.40201(19) 0.54015(17) 0.31159(18) 0.0425(6) Uani 1 1 d . . . . .
H43 H 0.458540 0.562715 0.288812 0.051 Uiso 1 1 calc R U . . .
C45 C 0.42629(18) 0.29226(16) 0.43005(17) 0.0395(6) Uani 1 1 d . . . . .
H45A H 0.463815 0.309134 0.456580 0.047 Uiso 1 1 calc R U . . .
H45B H 0.468266 0.287170 0.369037 0.047 Uiso 1 1 calc R U . . .
C46 C 0.4099(2) 0.20665(17) 0.46652(18) 0.0437(6) Uani 1 1 d . . . . .
H46A H 0.356704 0.197767 0.452191 0.052 Uiso 1 1 calc R U . . .
H46B H 0.475534 0.157953 0.443146 0.052 Uiso 1 1 calc R U . . .
C48 C 0.35453(19) 0.13463(16) 0.59970(19) 0.0417(6) Uani 1 1 d . . . . .
C49 C 0.3547(2) 0.06572(17) 0.5622(2) 0.0480(7) Uani 1 1 d . . . . .
H49 H 0.371112 0.066731 0.503640 0.058 Uiso 1 1 calc R U . . .
C50 C 0.3299(2) -0.00456(18) 0.6133(2) 0.0560(8) Uani 1 1 d . . . . .
H50 H 0.329354 -0.052132 0.589260 0.067 Uiso 1 1 calc R U . . .
C51 C 0.3064(2) -0.00611(18) 0.6977(2) 0.0549(8) Uani 1 1 d . . . . .
C52 C 0.2830(3) -0.0784(2) 0.7598(3) 0.0731(11) Uani 1 1 d . . . . .
H52A H 0.336568 -0.135569 0.739669 0.088 Uiso 1 1 calc R U . . .
H52B H 0.214094 -0.082030 0.770408 0.088 Uiso 1 1 calc R U . . .
C53 C 0.2844(3) -0.0524(2) 0.8385(3) 0.0739(11) Uani 1 1 d . . . . .
H53A H 0.349391 -0.088583 0.846042 0.089 Uiso 1 1 calc R U . . .
H53B H 0.224696 -0.060639 0.888622 0.089 Uiso 1 1 calc R U . . .
C54 C 0.2775(2) 0.0446(2) 0.8263(2) 0.0569(8) Uani 1 1 d . . . . .
C55 C 0.3041(2) 0.06374(18) 0.7356(2) 0.0492(7) Uani 1 1 d . . . . .
C56 C 0.33011(19) 0.13450(17) 0.68520(19) 0.0423(6) Uani 1 1 d . . . . .
H56 H 0.331017 0.181888 0.709260 0.051 Uiso 1 1 calc R U . . .
N23 N 0.20273(17) 0.99681(14) 0.42180(15) 0.0426(5) Uani 1 1 d D . . . .
H23 H 0.193(2) 0.9533(17) 0.4017(18) 0.051 Uiso 1 1 d D U . . .
N34 N 0.27631(17) 0.82553(14) 0.17305(14) 0.0409(5) Uani 1 1 d D . . . .
H34 H 0.251(2) 0.8298(19) 0.2280(14) 0.049 Uiso 1 1 d D U . . .
O10 O 0.15220(13) 0.41328(11) 0.83983(11) 0.0399(4) Uani 1 1 d . . . . .
O13 O 0.17425(13) 0.58505(11) 0.76971(11) 0.0404(4) Uani 1 1 d . . . . .
O20 O 0.19356(13) 0.88588(11) 0.57384(12) 0.0445(4) Uani 1 1 d . . . . .
O25 O 0.28523(17) 1.09632(13) 0.39592(14) 0.0550(5) Uani 1 1 d . . . . .
O33 O 0.37249(17) 0.86638(14) 0.04494(13) 0.0561(5) Uani 1 1 d . . . . .
O37 O 0.31813(13) 0.65284(11) 0.23892(12) 0.0422(4) Uani 1 1 d . . . . .
O44 O 0.32656(12) 0.35696(11) 0.44524(11) 0.0385(4) Uani 1 1 d . . . . .
O47 O 0.37666(13) 0.20774(11) 0.55528(12) 0.0420(4) Uani 1 1 d . . . . .
C57 C 0.28168(19) 0.40277(16) 0.63800(16) 0.0365(5) Uani 1 1 d . . . . .
H57A H 0.355356 0.384887 0.628626 0.055 Uiso 1 1 calc R U . . .
H57B H 0.268880 0.357509 0.617651 0.055 Uiso 1 1 calc R U . . .
H57C H 0.239272 0.410603 0.698073 0.055 Uiso 1 1 calc R U . . .
C59 C 0.32252(17) 0.52998(15) 0.55457(16) 0.0334(5) Uani 1 1 d . . . . .
H59 H 0.388985 0.506901 0.557680 0.040 Uiso 1 1 calc R U . . .
C60 C 0.29790(17) 0.60811(15) 0.51139(15) 0.0317(5) Uani 1 1 d . . . . .
C61 C 0.38142(18) 0.65088(15) 0.47028(17) 0.0356(5) Uani 1 1 d . . . . .
C64 C 0.4311(2) 0.77459(18) 0.3844(2) 0.0488(7) Uani 1 1 d . . . . .
H64A H 0.488358 0.752786 0.404698 0.059 Uiso 1 1 calc R U . . .
H64B H 0.393494 0.836627 0.400315 0.059 Uiso 1 1 calc R U . . .
C65 C 0.4760(2) 0.76914(18) 0.2906(2) 0.0535(8) Uani 1 1 d . . . . .
H65A H 0.420033 0.778953 0.270519 0.064 Uiso 1 1 calc R U . A 1
H65B H 0.509557 0.814799 0.264834 0.064 Uiso 1 1 calc R U . A 1
O66 O 0.55097(14) 0.68409(12) 0.26706(14) 0.0518(5) Uani 0.678(3) 1 d D U P B 1
C67 C 0.5797(4) 0.6671(4) 0.1865(4) 0.0512(15) Uani 0.678(3) 1 d D U P B 1
C68 C 0.6279(4) 0.5792(4) 0.1677(4) 0.0500(15) Uani 0.678(3) 1 d D U P B 1
H68 H 0.641185 0.537218 0.209453 0.060 Uiso 0.678(3) 1 calc R U P B 1
C69 C 0.6561(3) 0.5531(3) 0.0888(4) 0.0495(12) Uani 0.678(3) 1 d D U P B 1
H69 H 0.689253 0.492787 0.075750 0.059 Uiso 0.678(3) 1 calc R U P B 1
C70 C 0.6367(3) 0.6138(3) 0.0276(3) 0.0462(10) Uani 0.678(3) 1 d D U P B 1
C71 C 0.5890(3) 0.7016(3) 0.0467(3) 0.0479(11) Uani 0.678(3) 1 d D U P B 1
H71 H 0.575655 0.743335 0.004797 0.057 Uiso 0.678(3) 1 calc R U P B 1
C72 C 0.5603(3) 0.7291(3) 0.1265(3) 0.0490(12) Uani 0.678(3) 1 d D U P B 1
H72 H 0.527939 0.789373 0.139649 0.059 Uiso 0.678(3) 1 calc R U P B 1
O73 O 0.6635(2) 0.5909(2) -0.0522(2) 0.0566(8) Uani 0.678(3) 1 d D U P B 1
C74 C 0.6343(4) 0.5163(4) -0.0560(4) 0.0586(12) Uani 0.678(3) 1 d D U P B 1
H74A H 0.580762 0.506861 -0.001504 0.070 Uiso 0.678(3) 1 calc R U P B 1
H74B H 0.695543 0.462589 -0.069340 0.070 Uiso 0.678(3) 1 calc R U P B 1
C75 C 0.5926(4) 0.5369(3) -0.1231(3) 0.0529(11) Uani 0.678(3) 1 d D U P B 1
H75A H 0.642749 0.553944 -0.175743 0.063 Uiso 0.678(3) 1 calc R U P B 1
H75B H 0.580955 0.484718 -0.133816 0.063 Uiso 0.678(3) 1 calc R U P B 1
O76 O 0.4967(3) 0.6072(2) -0.0958(2) 0.0497(9) Uani 0.678(3) 1 d D U P B 1
C77 C 0.4608(5) 0.6367(4) -0.1635(4) 0.0619(14) Uani 0.678(3) 1 d D U P B 1
H77A H 0.454246 0.587257 -0.184057 0.074 Uiso 0.678(3) 1 calc R U P B 1
H77B H 0.510909 0.660517 -0.210595 0.074 Uiso 0.678(3) 1 calc R U P B 1
C78 C 0.3577(4) 0.7061(4) -0.1305(4) 0.0673(14) Uani 0.678(3) 1 d D U P B 1
H78A H 0.356924 0.741726 -0.089777 0.081 Uiso 0.678(3) 1 calc R U P B 1
H78B H 0.345316 0.745283 -0.177178 0.081 Uiso 0.678(3) 1 calc R U P B 1
O79 O 0.2795(2) 0.6675(2) -0.0916(2) 0.0591(9) Uani 0.678(3) 1 d D U P B 1
C80 C 0.1809(4) 0.7313(4) -0.0566(3) 0.0556(12) Uani 0.678(3) 1 d D U P B 1
H80A H 0.175547 0.780655 -0.097436 0.067 Uiso 0.678(3) 1 calc R U P B 1
H80B H 0.176554 0.754097 -0.005954 0.067 Uiso 0.678(3) 1 calc R U P B 1
C81 C 0.0860(5) 0.6989(5) -0.0319(5) 0.0638(16) Uani 0.678(3) 1 d D U P B 1
H81A H 0.020223 0.743826 -0.000300 0.077 Uiso 0.678(3) 1 calc R U P B 1
H81B H 0.081381 0.683568 -0.082008 0.077 Uiso 0.678(3) 1 calc R U P B 1
O82 O 0.10895(17) 0.62219(18) 0.02033(14) 0.0667(6) Uani 0.678(3) 1 d D U P B 1
O66' O 0.55097(14) 0.68409(12) 0.26706(14) 0.0518(5) Uani 0.322(3) 1 d D U P B
2
C67' C 0.5851(7) 0.6478(8) 0.1865(6) 0.043(2) Uani 0.322(3) 1 d D U P B 2
C68' C 0.6416(8) 0.5580(8) 0.1745(8) 0.043(2) Uani 0.322(3) 1 d D U P B 2
H68' H 0.662452 0.524417 0.217515 0.052 Uiso 0.322(3) 1 calc R U P B 2
C69' C 0.6677(7) 0.5172(7) 0.1008(6) 0.047(2) Uani 0.322(3) 1 d D U P B 2
H69' H 0.705785 0.456428 0.095056 0.056 Uiso 0.322(3) 1 calc R U P B 2
C70' C 0.6393(5) 0.5631(7) 0.0356(6) 0.0536(18) Uani 0.322(3) 1 d D U P B 2
C71' C 0.5848(6) 0.6499(7) 0.0452(6) 0.0525(19) Uani 0.322(3) 1 d D U P B 2
H71' H 0.564437 0.682871 0.001824 0.063 Uiso 0.322(3) 1 calc R U P B 2
C72' C 0.5583(7) 0.6914(7) 0.1199(6) 0.050(2) Uani 0.322(3) 1 d D U P B 2
H72' H 0.520287 0.752156 0.124732 0.060 Uiso 0.322(3) 1 calc R U P B 2
O73' O 0.6695(6) 0.5150(6) -0.0349(5) 0.0647(18) Uani 0.322(3) 1 d D U P B 2
C74' C 0.6515(7) 0.5542(7) -0.1061(6) 0.058(2) Uani 0.322(3) 1 d D U P B 2
H74C H 0.695918 0.514003 -0.153644 0.069 Uiso 0.322(3) 1 calc R U P B 2
H74D H 0.671018 0.608318 -0.120735 0.069 Uiso 0.322(3) 1 calc R U P B 2
C75' C 0.5372(10) 0.5770(9) -0.0930(9) 0.050(2) Uani 0.322(3) 1 d D U P B 2
H75C H 0.525392 0.528317 -0.109992 0.059 Uiso 0.322(3) 1 calc R U P B 2
H75D H 0.490793 0.590416 -0.033694 0.059 Uiso 0.322(3) 1 calc R U P B 2
O76' O 0.5205(5) 0.6516(4) -0.1453(4) 0.0530(15) Uani 0.322(3) 1 d D U P B 2
C77' C 0.4260(9) 0.6736(8) -0.1577(8) 0.055(2) Uani 0.322(3) 1 d D U P B 2
H77C H 0.423839 0.620553 -0.175915 0.066 Uiso 0.322(3) 1 calc R U P B 2
H77D H 0.427713 0.717587 -0.204116 0.066 Uiso 0.322(3) 1 calc R U P B 2
C78' C 0.3258(7) 0.7096(6) -0.0821(6) 0.0409(16) Uani 0.322(3) 1 d D U P B 2
H78C H 0.315507 0.664870 -0.036543 0.049 Uiso 0.322(3) 1 calc R U P B 2
H78D H 0.325156 0.761943 -0.060258 0.049 Uiso 0.322(3) 1 calc R U P B 2
O79' O 0.2495(4) 0.7315(4) -0.1172(3) 0.0390(12) Uani 0.322(3) 1 d D U P B 2
C80' C 0.1447(7) 0.7732(7) -0.0620(6) 0.049(2) Uani 0.322(3) 1 d D U P B 2
H80C H 0.105748 0.820902 -0.090302 0.059 Uiso 0.322(3) 1 calc R U P B 2
H80D H 0.140614 0.795204 -0.011079 0.059 Uiso 0.322(3) 1 calc R U P B 2
C81' C 0.1085(13) 0.6867(10) -0.0429(11) 0.065(3) Uani 0.322(3) 1 d D U P B 2
H81C H 0.035635 0.709358 -0.038406 0.078 Uiso 0.322(3) 1 calc R U P B 2
H81D H 0.148894 0.653916 -0.095699 0.078 Uiso 0.322(3) 1 calc R U P B 2
O82' O 0.10895(17) 0.62219(18) 0.02033(14) 0.0667(6) Uani 0.322(3) 1 d D U P B
2
C83 C 0.0702(2) 0.6386(2) 0.10424(18) 0.0520(7) Uani 1 1 d . . . . .
C84 C 0.0148(2) 0.7205(2) 0.13990(18) 0.0491(7) Uani 1 1 d . . . . .
H84 H 0.003943 0.771265 0.105210 0.059 Uiso 1 1 calc R U . . .
C85 C -0.02486(19) 0.72811(19) 0.22645(17) 0.0422(6) Uani 1 1 d . . . . .
H85 H -0.063415 0.784056 0.250887 0.051 Uiso 1 1 calc R U . . .
C86 C -0.00825(18) 0.65451(17) 0.27684(17) 0.0384(6) Uani 1 1 d . . . . .
C87 C 0.04851(19) 0.57214(19) 0.24082(18) 0.0439(6) Uani 1 1 d . . . . .
H87 H 0.060090 0.521528 0.275548 0.053 Uiso 1 1 calc R U . . .
C88 C 0.0875(2) 0.5642(2) 0.15556(19) 0.0489(7) Uani 1 1 d . . . . .
H88 H 0.126233 0.508168 0.131318 0.059 Uiso 1 1 calc R U . . .
C90 C -0.08927(18) 0.73916(16) 0.40104(17) 0.0370(6) Uani 1 1 d . . . . .
H90A H -0.157321 0.769493 0.396524 0.044 Uiso 1 1 calc R U . . .
H90B H -0.043898 0.775901 0.372352 0.044 Uiso 1 1 calc R U . . .
C91 C -0.10340(17) 0.72508(16) 0.49132(16) 0.0356(5) Uani 1 1 d . . . . .
H91A H -0.146100 0.780891 0.521111 0.043 Uiso 1 1 calc R U . . .
H91B H -0.140842 0.682002 0.517540 0.043 Uiso 1 1 calc R U . . .
C93 C 0.02211(18) 0.62399(16) 0.54760(17) 0.0371(6) Uani 1 1 d . . . . .
C95 C 0.13039(17) 0.59496(15) 0.54701(15) 0.0307(5) Uani 1 1 d . . . . .
C96 C 0.20025(17) 0.64102(15) 0.50796(15) 0.0305(5) Uani 1 1 d . . . . .
H96 H 0.181380 0.694792 0.479033 0.037 Uiso 1 1 calc R U . . .
C97 C 0.15900(17) 0.51776(15) 0.58872(15) 0.0308(5) Uani 1 1 d . . . . .
H97 H 0.111358 0.485973 0.615566 0.037 Uiso 1 1 calc R U . . .
N58 N 0.25380(14) 0.48627(12) 0.59218(12) 0.0305(4) Uani 1 1 d . . . . .
N63 N 0.35996(15) 0.72380(13) 0.42522(15) 0.0394(5) Uani 1 1 d D . . . .
H63 H 0.3004(18) 0.7409(18) 0.4196(18) 0.047 Uiso 1 1 d D U . . .
N92 N -0.00317(14) 0.69320(13) 0.49983(13) 0.0321(4) Uani 1 1 d D . . . .
H92 H 0.0399(19) 0.7236(16) 0.4727(16) 0.038 Uiso 1 1 d D U . . .
O62 O 0.46358(12) 0.61793(11) 0.48137(12) 0.0416(4) Uani 1 1 d . . . . .
O89 O -0.04292(13) 0.65544(11) 0.36286(11) 0.0388(4) Uani 1 1 d . . . . .
O94 O -0.03697(15) 0.58360(15) 0.59164(16) 0.0700(7) Uani 1 1 d . . . . .
Cl1 Cl 0.14131(4) 0.82986(3) 0.38483(3) 0.03038(14) Uani 1 1 d . . . . .
C1S C 0.0277(10) 0.9515(5) 0.1723(7) 0.139(4) Uani 0.623(3) 1 d D U P C 1
H1S1 H 0.099725 0.911786 0.160096 0.167 Uiso 0.623(3) 1 calc R U P C 1
H1S2 H -0.018085 0.925442 0.221012 0.167 Uiso 0.623(3) 1 calc R U P C 1
Cl2 Cl 0.00018(16) 0.94807(14) 0.09250(17) 0.1153(9) Uani 0.623(3) 1 d D U P C
1
Cl3 Cl 0.0199(2) 1.04593(16) 0.20366(12) 0.1182(10) Uani 0.623(3) 1 d D U P C 1
C1S' C 0.019(4) 0.9895(13) 0.1382(14) 0.139(6) Uani 0.171(3) 1 d D U P D 2
H1S3 H -0.026008 0.979117 0.115073 0.167 Uiso 0.171(3) 1 calc R U P D 2
H1S4 H 0.092302 0.962613 0.100514 0.167 Uiso 0.171(3) 1 calc R U P D 2
Cl2' Cl -0.0012(7) 0.9452(5) 0.2302(5) 0.101(3) Uani 0.171(3) 1 d D U P D 2
Cl3' Cl -0.0086(7) 1.1056(5) 0.1432(6) 0.128(4) Uani 0.171(3) 1 d D U P D 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
C1 C54 1.348(5) . ?
C1 C9 1.482(4) . ?
C1 C2 1.520(4) . ?
C2 C3 1.533(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.499(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.373(5) . ?
C4 C9 1.402(4) . ?
C5 C6 1.393(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(4) . ?
C6 H6 0.9500 . ?
C7 O10 1.384(3) . ?
C7 C8 1.392(4) . ?
C8 C9 1.394(4) . ?
C8 H8 0.9500 . ?
C11 O10 1.423(3) . ?
C11 C12 1.499(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O13 1.438(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 O13 1.375(3) . ?
C14 C15 1.376(4) . ?
C14 C19 1.393(3) . ?
C15 C16 1.400(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 O20 1.373(3) . ?
C17 C18 1.394(4) . ?
C18 C19 1.390(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 O20 1.434(3) . ?
C21 C22 1.499(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N23 1.461(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C24 O25 1.236(3) . ?
C24 N23 1.345(3) . ?
C24 C26 1.499(4) . ?
C26 C27 1.393(4) . ?
C26 C31 1.398(4) . ?
C27 C28 1.371(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.400(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(4) . ?
C30 C32 1.502(4) . ?
C31 H31 0.9500 . ?
C32 O33 1.229(3) . ?
C32 N34 1.344(3) . ?
C35 N34 1.453(3) . ?
C35 C36 1.507(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 O37 1.428(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C38 O37 1.372(3) . ?
C38 C43 1.388(3) . ?
C38 C39 1.392(3) . ?
C39 C40 1.387(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(3) . ?
C40 H40 0.9500 . ?
C41 O44 1.384(3) . ?
C41 C42 1.389(3) . ?
C42 C43 1.383(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C45 O44 1.431(3) . ?
C45 C46 1.498(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O47 1.426(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C48 O47 1.379(3) . ?
C48 C56 1.389(4) . ?
C48 C49 1.398(4) . ?
C49 C50 1.395(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.371(5) . ?
C50 H50 0.9500 . ?
C51 C55 1.400(4) . ?
C51 C52 1.501(4) . ?
C52 C53 1.523(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.537(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.478(5) . ?
C55 C56 1.402(4) . ?
C56 H56 0.9500 . ?
N23 H23 0.93(2) . ?
N34 H34 0.88(2) . ?
C57 N58 1.479(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C59 N58 1.343(3) . ?
C59 C60 1.383(3) . ?
C59 H59 0.9500 . ?
C60 C96 1.387(3) . ?
C60 C61 1.508(3) . ?
C61 O62 1.236(3) . ?
C61 N63 1.331(3) . ?
C64 N63 1.460(3) . ?
C64 C65 1.502(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 O66' 1.433(3) . ?
C65 O66 1.433(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
O66 C67 1.342(6) . ?
C67 C72 1.380(7) . ?
C67 C68 1.386(7) . ?
C68 C69 1.364(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.386(6) . ?
C69 H69 0.9500 . ?
C70 O73 1.365(6) . ?
C70 C71 1.382(6) . ?
C71 C72 1.387(7) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
O73 C74 1.455(6) . ?
C74 C75 1.490(7) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 O76 1.428(6) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
O76 C77 1.443(7) . ?
C77 C78 1.492(7) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 O79 1.396(6) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
O79 C80 1.413(6) . ?
C80 C81 1.558(7) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 O82 1.449(7) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
O82 C83 1.374(4) . ?
O66' C67' 1.440(11) . ?
C67' C72' 1.394(12) . ?
C67' C68' 1.408(12) . ?
C68' C69' 1.400(12) . ?
C68' H68' 0.9500 . ?
C69' C70' 1.394(12) . ?
C69' H69' 0.9500 . ?
C70' C71' 1.358(12) . ?
C70' O73' 1.401(11) . ?
C71' C72' 1.418(13) . ?
C71' H71' 0.9500 . ?
C72' H72' 0.9500 . ?
O73' C74' 1.390(10) . ?
C74' C75' 1.535(12) . ?
C74' H74C 0.9900 . ?
C74' H74D 0.9900 . ?
C75' O76' 1.410(11) . ?
C75' H75C 0.9900 . ?
C75' H75D 0.9900 . ?
O76' C77' 1.428(12) . ?
C77' C78' 1.526(12) . ?
C77' H77C 0.9900 . ?
C77' H77D 0.9900 . ?
C78' O79' 1.425(9) . ?
C78' H78C 0.9900 . ?
C78' H78D 0.9900 . ?
O79' C80' 1.432(10) . ?
C80' C81' 1.627(14) . ?
C80' H80C 0.9900 . ?
C80' H80D 0.9900 . ?
C81' O82' 1.397(13) . ?
C81' H81C 0.9900 . ?
C81' H81D 0.9900 . ?
O82' C83 1.374(4) . ?
C83 C84 1.388(4) . ?
C83 C88 1.400(4) . ?
C84 C85 1.391(4) . ?
C84 H84 0.9500 . ?
C85 C86 1.380(4) . ?
C85 H85 0.9500 . ?
C86 O89 1.378(3) . ?
C86 C87 1.399(4) . ?
C87 C88 1.371(4) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C90 O89 1.431(3) . ?
C90 C91 1.497(4) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 N92 1.463(3) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C93 O94 1.221(3) . ?
C93 N92 1.329(3) . ?
C93 C95 1.511(3) . ?
C95 C97 1.370(3) . ?
C95 C96 1.386(3) . ?
C96 H96 0.9500 . ?
C97 N58 1.348(3) . ?
C97 H97 0.9500 . ?
N63 H63 0.88(2) . ?
N92 H92 0.88(2) . ?
C1S Cl2 1.630(7) . ?
C1S Cl3 1.676(6) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C1S' Cl2' 1.607(19) . ?
C1S' Cl3' 1.802(19) . ?
C1S' H1S3 0.9900 . ?
C1S' H1S4 0.9900 . ?

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
C54 C1 C9 134.9(3) . . ?
C54 C1 C2 119.0(3) . . ?
C9 C1 C2 106.0(3) . . ?
C1 C2 C3 105.3(3) . . ?
C1 C2 H2A 110.7 . . ?
C3 C2 H2A 110.7 . . ?
C1 C2 H2B 110.7 . . ?
C3 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
C4 C3 C2 103.0(3) . . ?
C4 C3 H3A 111.2 . . ?
C2 C3 H3A 111.2 . . ?
C4 C3 H3B 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
C5 C4 C9 121.1(3) . . ?
C5 C4 C3 127.7(3) . . ?
C9 C4 C3 111.2(3) . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 119.3(3) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
O10 C7 C6 123.2(3) . . ?
O10 C7 C8 115.7(2) . . ?
C6 C7 C8 121.1(3) . . ?
C7 C8 C9 119.5(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C4 119.0(3) . . ?
C8 C9 C1 131.8(3) . . ?
C4 C9 C1 108.9(3) . . ?
O10 C11 C12 110.1(2) . . ?
O10 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
O10 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.2 . . ?
O13 C12 C11 107.9(2) . . ?
O13 C12 H12A 110.1 . . ?
C11 C12 H12A 110.1 . . ?
O13 C12 H12B 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
O13 C14 C15 125.2(2) . . ?
O13 C14 C19 115.3(2) . . ?
C15 C14 C19 119.6(2) . . ?
C14 C15 C16 120.5(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
O20 C17 C16 125.4(2) . . ?
O20 C17 C18 115.5(2) . . ?
C16 C17 C18 119.1(2) . . ?
C19 C18 C17 120.5(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 120.0(2) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
O20 C21 C22 108.1(2) . . ?
O20 C21 H21A 110.1 . . ?
C22 C21 H21A 110.1 . . ?
O20 C21 H21B 110.1 . . ?
C22 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
N23 C22 C21 111.6(2) . . ?
N23 C22 H22A 109.3 . . ?
C21 C22 H22A 109.3 . . ?
N23 C22 H22B 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
O25 C24 N23 122.0(3) . . ?
O25 C24 C26 120.9(2) . . ?
N23 C24 C26 117.1(2) . . ?
C27 C26 C31 119.0(3) . . ?
C27 C26 C24 118.0(3) . . ?
C31 C26 C24 122.9(2) . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.7(3) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 119.0(3) . . ?
C31 C30 C32 123.5(2) . . ?
C29 C30 C32 117.4(3) . . ?
C30 C31 C26 120.8(2) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
O33 C32 N34 121.8(3) . . ?
O33 C32 C30 121.6(2) . . ?
N34 C32 C30 116.5(2) . . ?
N34 C35 C36 110.5(2) . . ?
N34 C35 H35A 109.5 . . ?
C36 C35 H35A 109.5 . . ?
N34 C35 H35B 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
O37 C36 C35 107.0(2) . . ?
O37 C36 H36A 110.3 . . ?
C35 C36 H36A 110.3 . . ?
O37 C36 H36B 110.3 . . ?
C35 C36 H36B 110.3 . . ?
H36A C36 H36B 108.6 . . ?
O37 C38 C43 116.1(2) . . ?
O37 C38 C39 124.5(2) . . ?
C43 C38 C39 119.4(2) . . ?
C40 C39 C38 119.6(2) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 C39 120.7(2) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
O44 C41 C40 116.9(2) . . ?
O44 C41 C42 123.4(2) . . ?
C40 C41 C42 119.7(2) . . ?
C43 C42 C41 119.8(2) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C38 120.7(2) . . ?
C42 C43 H43 119.6 . . ?
C38 C43 H43 119.6 . . ?
O44 C45 C46 108.10(19) . . ?
O44 C45 H45A 110.1 . . ?
C46 C45 H45A 110.1 . . ?
O44 C45 H45B 110.1 . . ?
C46 C45 H45B 110.1 . . ?
H45A C45 H45B 108.4 . . ?
O47 C46 C45 108.7(2) . . ?
O47 C46 H46A 110.0 . . ?
C45 C46 H46A 110.0 . . ?
O47 C46 H46B 110.0 . . ?
C45 C46 H46B 110.0 . . ?
H46A C46 H46B 108.3 . . ?
O47 C48 C56 115.4(2) . . ?
O47 C48 C49 122.8(3) . . ?
C56 C48 C49 121.8(2) . . ?
C50 C49 C48 117.9(3) . . ?
C50 C49 H49 121.1 . . ?
C48 C49 H49 121.1 . . ?
C51 C50 C49 121.1(3) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C50 C51 C55 121.0(3) . . ?
C50 C51 C52 127.2(3) . . ?
C55 C51 C52 111.7(3) . . ?
C51 C52 C53 103.8(3) . . ?
C51 C52 H52A 111.0 . . ?
C53 C52 H52A 111.0 . . ?
C51 C52 H52B 111.0 . . ?
C53 C52 H52B 111.0 . . ?
H52A C52 H52B 109.0 . . ?
C52 C53 C54 106.5(3) . . ?
C52 C53 H53A 110.4 . . ?
C54 C53 H53A 110.4 . . ?
C52 C53 H53B 110.4 . . ?
C54 C53 H53B 110.4 . . ?
H53A C53 H53B 108.6 . . ?
C1 C54 C55 135.1(3) . . ?
C1 C54 C53 119.4(3) . . ?
C55 C54 C53 105.5(3) . . ?
C51 C55 C56 118.8(3) . . ?
C51 C55 C54 109.7(3) . . ?
C56 C55 C54 131.5(3) . . ?
C48 C56 C55 119.3(3) . . ?
C48 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C24 N23 C22 121.7(2) . . ?
C24 N23 H23 120.6(19) . . ?
C22 N23 H23 117.5(19) . . ?
C32 N34 C35 121.0(2) . . ?
C32 N34 H34 121(2) . . ?
C35 N34 H34 117(2) . . ?
C7 O10 C11 116.2(2) . . ?
C14 O13 C12 116.89(19) . . ?
C17 O20 C21 117.64(19) . . ?
C38 O37 C36 116.96(18) . . ?
C41 O44 C45 116.01(18) . . ?
C48 O47 C46 116.6(2) . . ?
N58 C57 H57A 109.5 . . ?
N58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N58 C59 C60 120.9(2) . . ?
N58 C59 H59 119.5 . . ?
C60 C59 H59 119.5 . . ?
C59 C60 C96 118.7(2) . . ?
C59 C60 C61 116.5(2) . . ?
C96 C60 C61 124.8(2) . . ?
O62 C61 N63 124.2(2) . . ?
O62 C61 C60 119.0(2) . . ?
N63 C61 C60 116.8(2) . . ?
N63 C64 C65 112.4(2) . . ?
N63 C64 H64A 109.1 . . ?
C65 C64 H64A 109.1 . . ?
N63 C64 H64B 109.1 . . ?
C65 C64 H64B 109.1 . . ?
H64A C64 H64B 107.9 . . ?
O66' C65 C64 108.8(2) . . ?
O66 C65 C64 108.8(2) . . ?
O66 C65 H65A 109.9 . . ?
C64 C65 H65A 109.9 . . ?
O66 C65 H65B 109.9 . . ?
C64 C65 H65B 109.9 . . ?
H65A C65 H65B 108.3 . . ?
C67 O66 C65 112.7(3) . . ?
O66 C67 C72 124.8(5) . . ?
O66 C67 C68 114.1(5) . . ?
C72 C67 C68 121.0(6) . . ?
C69 C68 C67 119.6(5) . . ?
C69 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C68 C69 C70 120.5(5) . . ?
C68 C69 H69 119.7 . . ?
C70 C69 H69 119.7 . . ?
O73 C70 C71 117.8(4) . . ?
O73 C70 C69 122.6(5) . . ?
C71 C70 C69 119.6(5) . . ?
C70 C71 C72 120.5(4) . . ?
C70 C71 H71 119.7 . . ?
C72 C71 H71 119.7 . . ?
C67 C72 C71 118.7(5) . . ?
C67 C72 H72 120.6 . . ?
C71 C72 H72 120.6 . . ?
C70 O73 C74 113.7(4) . . ?
O73 C74 C75 107.0(4) . . ?
O73 C74 H74A 110.3 . . ?
C75 C74 H74A 110.3 . . ?
O73 C74 H74B 110.3 . . ?
C75 C74 H74B 110.3 . . ?
H74A C74 H74B 108.6 . . ?
O76 C75 C74 108.2(4) . . ?
O76 C75 H75A 110.1 . . ?
C74 C75 H75A 110.1 . . ?
O76 C75 H75B 110.1 . . ?
C74 C75 H75B 110.1 . . ?
H75A C75 H75B 108.4 . . ?
C75 O76 C77 109.8(4) . . ?
O76 C77 C78 107.8(5) . . ?
O76 C77 H77A 110.2 . . ?
C78 C77 H77A 110.2 . . ?
O76 C77 H77B 110.2 . . ?
C78 C77 H77B 110.2 . . ?
H77A C77 H77B 108.5 . . ?
O79 C78 C77 109.7(4) . . ?
O79 C78 H78A 109.7 . . ?
C77 C78 H78A 109.7 . . ?
O79 C78 H78B 109.7 . . ?
C77 C78 H78B 109.7 . . ?
H78A C78 H78B 108.2 . . ?
C78 O79 C80 111.3(4) . . ?
O79 C80 C81 115.5(5) . . ?
O79 C80 H80A 108.4 . . ?
C81 C80 H80A 108.4 . . ?
O79 C80 H80B 108.4 . . ?
C81 C80 H80B 108.4 . . ?
H80A C80 H80B 107.5 . . ?
O82 C81 C80 102.6(5) . . ?
O82 C81 H81A 111.2 . . ?
C80 C81 H81A 111.2 . . ?
O82 C81 H81B 111.2 . . ?
C80 C81 H81B 111.2 . . ?
H81A C81 H81B 109.2 . . ?
C83 O82 C81 114.5(4) . . ?
C65 O66' C67' 122.6(5) . . ?
C72' C67' C68' 114.8(10) . . ?
C72' C67' O66' 125.9(10) . . ?
C68' C67' O66' 118.9(10) . . ?
C69' C68' C67' 121.6(11) . . ?
C69' C68' H68' 119.2 . . ?
C67' C68' H68' 119.2 . . ?
C70' C69' C68' 121.8(10) . . ?
C70' C69' H69' 119.1 . . ?
C68' C69' H69' 119.1 . . ?
C71' C70' C69' 118.0(9) . . ?
C71' C70' O73' 125.4(10) . . ?
C69' C70' O73' 116.6(9) . . ?
C70' C71' C72' 120.2(9) . . ?
C70' C71' H71' 119.9 . . ?
C72' C71' H71' 119.9 . . ?
C67' C72' C71' 123.5(10) . . ?
C67' C72' H72' 118.2 . . ?
C71' C72' H72' 118.2 . . ?
C74' O73' C70' 122.1(9) . . ?
O73' C74' C75' 111.9(9) . . ?
O73' C74' H74C 109.2 . . ?
C75' C74' H74C 109.2 . . ?
O73' C74' H74D 109.2 . . ?
C75' C74' H74D 109.2 . . ?
H74C C74' H74D 107.9 . . ?
O76' C75' C74' 103.6(8) . . ?
O76' C75' H75C 111.0 . . ?
C74' C75' H75C 111.0 . . ?
O76' C75' H75D 111.0 . . ?
C74' C75' H75D 111.0 . . ?
H75C C75' H75D 109.0 . . ?
C75' O76' C77' 113.6(8) . . ?
O76' C77' C78' 116.2(9) . . ?
O76' C77' H77C 108.2 . . ?
C78' C77' H77C 108.2 . . ?
O76' C77' H77D 108.2 . . ?
C78' C77' H77D 108.2 . . ?
H77C C77' H77D 107.4 . . ?
O79' C78' C77' 101.7(7) . . ?
O79' C78' H78C 111.4 . . ?
C77' C78' H78C 111.4 . . ?
O79' C78' H78D 111.4 . . ?
C77' C78' H78D 111.4 . . ?
H78C C78' H78D 109.3 . . ?
C78' O79' C80' 115.7(7) . . ?
O79' C80' C81' 95.9(9) . . ?
O79' C80' H80C 112.6 . . ?
C81' C80' H80C 112.6 . . ?
O79' C80' H80D 112.6 . . ?
C81' C80' H80D 112.6 . . ?
H80C C80' H80D 110.1 . . ?
O82' C81' C80' 131.0(14) . . ?
O82' C81' H81C 104.5 . . ?
C80' C81' H81C 104.5 . . ?
O82' C81' H81D 104.5 . . ?
C80' C81' H81D 104.5 . . ?
H81C C81' H81D 105.7 . . ?
C83 O82' C81' 124.6(9) . . ?
O82' C83 C84 125.4(3) . . ?
O82 C83 C84 125.4(3) . . ?
O82' C83 C88 114.8(3) . . ?
O82 C83 C88 114.8(3) . . ?
C84 C83 C88 119.8(3) . . ?
C83 C84 C85 120.0(3) . . ?
C83 C84 H84 120.0 . . ?
C85 C84 H84 120.0 . . ?
C86 C85 C84 120.1(3) . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
O89 C86 C85 124.4(2) . . ?
O89 C86 C87 115.7(2) . . ?
C85 C86 C87 119.9(3) . . ?
C88 C87 C86 120.3(3) . . ?
C88 C87 H87 119.9 . . ?
C86 C87 H87 119.9 . . ?
C87 C88 C83 120.0(3) . . ?
C87 C88 H88 120.0 . . ?
C83 C88 H88 120.0 . . ?
O89 C90 C91 108.21(19) . . ?
O89 C90 H90A 110.1 . . ?
C91 C90 H90A 110.1 . . ?
O89 C90 H90B 110.1 . . ?
C91 C90 H90B 110.1 . . ?
H90A C90 H90B 108.4 . . ?
N92 C91 C90 111.09(19) . . ?
N92 C91 H91A 109.4 . . ?
C90 C91 H91A 109.4 . . ?
N92 C91 H91B 109.4 . . ?
C90 C91 H91B 109.4 . . ?
H91A C91 H91B 108.0 . . ?
O94 C93 N92 123.8(2) . . ?
O94 C93 C95 118.9(2) . . ?
N92 C93 C95 117.3(2) . . ?
C97 C95 C96 119.3(2) . . ?
C97 C95 C93 116.3(2) . . ?
C96 C95 C93 124.5(2) . . ?
C95 C96 C60 119.6(2) . . ?
C95 C96 H96 120.2 . . ?
C60 C96 H96 120.2 . . ?
N58 C97 C95 120.9(2) . . ?
N58 C97 H97 119.5 . . ?
C95 C97 H97 119.5 . . ?
C59 N58 C97 120.6(2) . . ?
C59 N58 C57 120.10(19) . . ?
C97 N58 C57 119.29(18) . . ?
C61 N63 C64 123.3(2) . . ?
C61 N63 H63 117.3(19) . . ?
C64 N63 H63 119.4(19) . . ?
C93 N92 C91 122.67(19) . . ?
C93 N92 H92 120.8(17) . . ?
C91 N92 H92 116.5(17) . . ?
C86 O89 C90 117.27(19) . . ?
Cl2 C1S Cl3 121.6(6) . . ?
Cl2 C1S H1S1 106.9 . . ?
Cl3 C1S H1S1 106.9 . . ?
Cl2 C1S H1S2 106.9 . . ?
Cl3 C1S H1S2 106.9 . . ?
H1S1 C1S H1S2 106.7 . . ?
Cl2' C1S' Cl3' 110.0(14) . . ?
Cl2' C1S' H1S3 109.7 . . ?
Cl3' C1S' H1S3 109.7 . . ?
Cl2' C1S' H1S4 109.7 . . ?
Cl3' C1S' H1S4 109.7 . . ?
H1S3 C1S' H1S4 108.2 . . ?

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
C54 C1 C2 C3 161.6(3) . . . . ?
C9 C1 C2 C3 -21.1(4) . . . . ?
C1 C2 C3 C4 23.4(4) . . . . ?
C2 C3 C4 C5 160.4(3) . . . . ?
C2 C3 C4 C9 -18.1(4) . . . . ?
C9 C4 C5 C6 -0.4(4) . . . . ?
C3 C4 C5 C6 -178.8(3) . . . . ?
C4 C5 C6 C7 -0.4(4) . . . . ?
C5 C6 C7 O10 -179.5(2) . . . . ?
C5 C6 C7 C8 0.5(4) . . . . ?
O10 C7 C8 C9 -179.7(2) . . . . ?
C6 C7 C8 C9 0.3(4) . . . . ?
C7 C8 C9 C4 -1.1(4) . . . . ?
C7 C8 C9 C1 172.0(3) . . . . ?
C5 C4 C9 C8 1.1(4) . . . . ?
C3 C4 C9 C8 179.8(2) . . . . ?
C5 C4 C9 C1 -173.4(3) . . . . ?
C3 C4 C9 C1 5.3(3) . . . . ?
C54 C1 C9 C8 13.3(6) . . . . ?
C2 C1 C9 C8 -163.4(3) . . . . ?
C54 C1 C9 C4 -173.1(3) . . . . ?
C2 C1 C9 C4 10.2(3) . . . . ?
O10 C11 C12 O13 -76.1(2) . . . . ?
O13 C14 C15 C16 -178.7(2) . . . . ?
C19 C14 C15 C16 0.9(4) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C15 C16 C17 O20 179.3(2) . . . . ?
C15 C16 C17 C18 -1.1(4) . . . . ?
O20 C17 C18 C19 -179.4(2) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C17 C18 C19 C14 0.1(4) . . . . ?
O13 C14 C19 C18 178.6(2) . . . . ?
C15 C14 C19 C18 -1.0(4) . . . . ?
O20 C21 C22 N23 71.3(3) . . . . ?
O25 C24 C26 C27 14.1(4) . . . . ?
N23 C24 C26 C27 -164.8(3) . . . . ?
O25 C24 C26 C31 -164.2(3) . . . . ?
N23 C24 C26 C31 16.8(4) . . . . ?
C31 C26 C27 C28 0.0(4) . . . . ?
C24 C26 C27 C28 -178.4(3) . . . . ?
C26 C27 C28 C29 -1.0(5) . . . . ?
C27 C28 C29 C30 0.1(5) . . . . ?
C28 C29 C30 C31 1.8(4) . . . . ?
C28 C29 C30 C32 -174.9(3) . . . . ?
C29 C30 C31 C26 -2.8(4) . . . . ?
C32 C30 C31 C26 173.8(2) . . . . ?
C27 C26 C31 C30 1.9(4) . . . . ?
C24 C26 C31 C30 -179.8(2) . . . . ?
C31 C30 C32 O33 164.8(2) . . . . ?
C29 C30 C32 O33 -18.6(4) . . . . ?
C31 C30 C32 N34 -17.7(4) . . . . ?
C29 C30 C32 N34 158.9(2) . . . . ?
N34 C35 C36 O37 -62.9(3) . . . . ?
O37 C38 C39 C40 174.9(2) . . . . ?
C43 C38 C39 C40 -3.7(4) . . . . ?
C38 C39 C40 C41 1.1(4) . . . . ?
C39 C40 C41 O44 -179.3(2) . . . . ?
C39 C40 C41 C42 1.9(4) . . . . ?
O44 C41 C42 C43 179.0(2) . . . . ?
C40 C41 C42 C43 -2.2(4) . . . . ?
C41 C42 C43 C38 -0.5(4) . . . . ?
O37 C38 C43 C42 -175.3(2) . . . . ?
C39 C38 C43 C42 3.4(4) . . . . ?
O44 C45 C46 O47 -76.3(3) . . . . ?
O47 C48 C49 C50 -179.2(2) . . . . ?
C56 C48 C49 C50 -0.4(4) . . . . ?
C48 C49 C50 C51 -0.1(4) . . . . ?
C49 C50 C51 C55 1.5(4) . . . . ?
C49 C50 C51 C52 -177.0(3) . . . . ?
C50 C51 C52 C53 169.1(3) . . . . ?
C55 C51 C52 C53 -9.6(4) . . . . ?
C51 C52 C53 C54 15.7(4) . . . . ?
C9 C1 C54 C55 6.6(6) . . . . ?
C2 C1 C54 C55 -177.1(3) . . . . ?
C9 C1 C54 C53 -172.9(3) . . . . ?
C2 C1 C54 C53 3.5(4) . . . . ?
C52 C53 C54 C1 163.0(3) . . . . ?
C52 C53 C54 C55 -16.6(4) . . . . ?
C50 C51 C55 C56 -2.3(4) . . . . ?
C52 C51 C55 C56 176.4(3) . . . . ?
C50 C51 C55 C54 -179.6(3) . . . . ?
C52 C51 C55 C54 -0.9(3) . . . . ?
C1 C54 C55 C51 -168.6(3) . . . . ?
C53 C54 C55 C51 10.9(3) . . . . ?
C1 C54 C55 C56 14.5(6) . . . . ?
C53 C54 C55 C56 -165.9(3) . . . . ?
O47 C48 C56 C55 178.5(2) . . . . ?
C49 C48 C56 C55 -0.5(4) . . . . ?
C51 C55 C56 C48 1.7(4) . . . . ?
C54 C55 C56 C48 178.4(3) . . . . ?
O25 C24 N23 C22 4.3(4) . . . . ?
C26 C24 N23 C22 -176.7(2) . . . . ?
C21 C22 N23 C24 -155.4(2) . . . . ?
O33 C32 N34 C35 8.0(4) . . . . ?
C30 C32 N34 C35 -169.5(2) . . . . ?
C36 C35 N34 C32 156.9(2) . . . . ?
C6 C7 O10 C11 -15.8(3) . . . . ?
C8 C7 O10 C11 164.2(2) . . . . ?
C12 C11 O10 C7 -179.76(19) . . . . ?
C15 C14 O13 C12 -9.2(4) . . . . ?
C19 C14 O13 C12 171.2(2) . . . . ?
C11 C12 O13 C14 -163.7(2) . . . . ?
C16 C17 O20 C21 7.1(4) . . . . ?
C18 C17 O20 C21 -172.6(2) . . . . ?
C22 C21 O20 C17 177.8(2) . . . . ?
C43 C38 O37 C36 171.0(2) . . . . ?
C39 C38 O37 C36 -7.6(4) . . . . ?
C35 C36 O37 C38 -171.3(2) . . . . ?
C40 C41 O44 C45 152.6(2) . . . . ?
C42 C41 O44 C45 -28.6(3) . . . . ?
C46 C45 O44 C41 -161.2(2) . . . . ?
C56 C48 O47 C46 175.2(2) . . . . ?
C49 C48 O47 C46 -5.9(3) . . . . ?
C45 C46 O47 C48 177.97(19) . . . . ?
N58 C59 C60 C96 0.4(4) . . . . ?
N58 C59 C60 C61 -179.0(2) . . . . ?
C59 C60 C61 O62 -4.6(4) . . . . ?
C96 C60 C61 O62 176.1(2) . . . . ?
C59 C60 C61 N63 176.8(2) . . . . ?
C96 C60 C61 N63 -2.5(4) . . . . ?
N63 C64 C65 O66' -73.2(3) . . . . ?
N63 C64 C65 O66 -73.2(3) . . . . ?
C64 C65 O66 C67 167.5(3) . . . . ?
C65 O66 C67 C72 14.3(4) . . . . ?
C65 O66 C67 C68 -162.7(2) . . . . ?
O66 C67 C68 C69 176.7(3) . . . . ?
C72 C67 C68 C69 -0.37(14) . . . . ?
C67 C68 C69 C70 -0.16(13) . . . . ?
C68 C69 C70 O73 179.96(18) . . . . ?
C68 C69 C70 C71 0.4(3) . . . . ?
O73 C70 C71 C72 -179.7(2) . . . . ?
C69 C70 C71 C72 -0.1(4) . . . . ?
O66 C67 C72 C71 -176.1(4) . . . . ?
C68 C67 C72 C71 0.7(3) . . . . ?
C70 C71 C72 C67 -0.5(4) . . . . ?
C71 C70 O73 C74 -133.6(4) . . . . ?
C69 C70 O73 C74 46.8(4) . . . . ?
C70 O73 C74 C75 138.3(4) . . . . ?
O73 C74 C75 O76 -67.8(5) . . . . ?
C74 C75 O76 C77 172.4(4) . . . . ?
C75 O76 C77 C78 176.5(4) . . . . ?
O76 C77 C78 O79 -84.6(6) . . . . ?
C77 C78 O79 C80 177.7(5) . . . . ?
C78 O79 C80 C81 165.1(5) . . . . ?
O79 C80 C81 O82 52.5(6) . . . . ?
C80 C81 O82 C83 90.3(5) . . . . ?
C64 C65 O66' C67' 160.8(5) . . . . ?
C65 O66' C67' C72' 5.8(8) . . . . ?
C65 O66' C67' C68' -166.8(3) . . . . ?
C72' C67' C68' C69' -0.10(14) . . . . ?
O66' C67' C68' C69' 173.4(6) . . . . ?
C67' C68' C69' C70' 0.05(15) . . . . ?
C68' C69' C70' C71' 0.0(3) . . . . ?
C68' C69' C70' O73' -179.76(18) . . . . ?
C69' C70' C71' C72' 0.0(4) . . . . ?
O73' C70' C71' C72' 179.7(3) . . . . ?
C68' C67' C72' C71' 0.1(3) . . . . ?
O66' C67' C72' C71' -172.8(7) . . . . ?
C70' C71' C72' C67' -0.1(4) . . . . ?
C71' C70' O73' C74' 4.3(9) . . . . ?
C69' C70' O73' C74' -176.0(8) . . . . ?
C70' O73' C74' C75' -75.7(12) . . . . ?
O73' C74' C75' O76' 149.7(10) . . . . ?
C74' C75' O76' C77' 167.0(9) . . . . ?
C75' O76' C77' C78' 70.4(14) . . . . ?
O76' C77' C78' O79' 175.1(9) . . . . ?
C77' C78' O79' C80' -176.1(8) . . . . ?
C78' O79' C80' C81' -102.7(10) . . . . ?
O79' C80' C81' O82' 91.4(17) . . . . ?
C80' C81' O82' C83 48.9(19) . . . . ?
C81' O82' C83 C84 7.6(9) . . . . ?
C81' O82' C83 C88 -174.3(9) . . . . ?
C81 O82 C83 C84 -1.2(4) . . . . ?
C81 O82 C83 C88 176.9(3) . . . . ?
O82' C83 C84 C85 176.9(2) . . . . ?
O82 C83 C84 C85 176.9(2) . . . . ?
C88 C83 C84 C85 -1.1(4) . . . . ?
C83 C84 C85 C86 0.7(4) . . . . ?
C84 C85 C86 O89 179.0(2) . . . . ?
C84 C85 C86 C87 0.0(3) . . . . ?
O89 C86 C87 C88 -179.3(2) . . . . ?
C85 C86 C87 C88 -0.2(3) . . . . ?
C86 C87 C88 C83 -0.3(4) . . . . ?
O82' C83 C88 C87 -177.3(2) . . . . ?
O82 C83 C88 C87 -177.3(2) . . . . ?
C84 C83 C88 C87 0.9(4) . . . . ?
O89 C90 C91 N92 68.7(2) . . . . ?
O94 C93 C95 C97 7.8(4) . . . . ?
N92 C93 C95 C97 -172.6(2) . . . . ?
O94 C93 C95 C96 -171.9(3) . . . . ?
N92 C93 C95 C96 7.7(4) . . . . ?
C97 C95 C96 C60 0.3(4) . . . . ?
C93 C95 C96 C60 -180.0(2) . . . . ?
C59 C60 C96 C95 -0.5(4) . . . . ?
C61 C60 C96 C95 178.8(2) . . . . ?
C96 C95 C97 N58 0.0(4) . . . . ?
C93 C95 C97 N58 -179.8(2) . . . . ?
C60 C59 N58 C97 -0.1(4) . . . . ?
C60 C59 N58 C57 179.9(2) . . . . ?
C95 C97 N58 C59 -0.1(4) . . . . ?
C95 C97 N58 C57 179.9(2) . . . . ?
O62 C61 N63 C64 -1.1(4) . . . . ?
C60 C61 N63 C64 177.5(2) . . . . ?
C65 C64 N63 C61 110.5(3) . . . . ?
O94 C93 N92 C91 -3.8(4) . . . . ?
C95 C93 N92 C91 176.7(2) . . . . ?
C90 C91 N92 C93 -130.7(2) . . . . ?
C85 C86 O89 C90 -7.0(3) . . . . ?
C87 C86 O89 C90 172.01(19) . . . . ?
C91 C90 O89 C86 -169.95(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N23 H23 Cl1 0.93(2) 2.50(2) 3.408(2) 166(3) . yes
N34 H34 Cl1 0.88(2) 2.55(2) 3.410(2) 165(3) . yes
N63 H63 Cl1 0.88(2) 2.57(2) 3.414(2) 164(2) . yes
N92 H92 Cl1 0.88(2) 2.60(2) 3.4698(19) 170(2) . yes
C31 H31 Cl1 0.95 2.76 3.622(3) 151.4 . yes
C96 H96 Cl1 0.95 2.57 3.519(2) 173.2 . yes

_refine_diff_density_max         0.631
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.049



