# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

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

data_DM20
_database_code_depnum_ccdc_archive 'CCDC 2213460'
loop_
_audit_author_name
_audit_author_address
'Barbara Wicher'
;Poznan Univeristy of Medical Sciences
Poland
;
_audit_update_record             
;
2022-12-20 deposited with the CCDC.	2023-01-04 downloaded from the CCDC.
;
_audit_creation_date             2022-10-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C254 H258 N40 O42, 8(C H Cl3)'
_chemical_formula_sum            'C262 H266 Cl24 N40 O42'
_chemical_formula_weight         5497.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

# start Validation Reply Form
_vrf_THETM01_DM20                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Low resolution is characteristic for foldamers 
;
_vrf_PLAT084_DM20                
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.47 Report
RESPONSE: Due to the characteristics of the crystal, i.e. large volume fractions
of disordered solvent molecules, weak diffraction intensity, incompleteness 
of the data and low resolution R and wR2 factors are higher than expected 
for small molecules
;
_vrf_PLAT201_DM20                
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 20 Report
RESPONSE: Not all atoms were refined with ADPs
;
_vrf_PLAT934_DM20                
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers .. 18 Check
RESPONSE: Diffraction data were collected using multicrystal
;
# end Validation Reply Form

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.2180(6)
_cell_length_b                   18.4206(6)
_cell_length_c                   29.4522(10)
_cell_angle_alpha                105.871(3)
_cell_angle_beta                 95.140(3)
_cell_angle_gamma                114.061(3)
_cell_volume                     8450.4(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    33179
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      60.9410
_cell_measurement_theta_min      2.7010
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.658
_exptl_absorpt_coefficient_mu    2.286
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2862
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1328
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            85666
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        57.904
_diffrn_reflns_theta_max         57.904
_diffrn_reflns_theta_min         2.706
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku PILATUS conversion'
_diffrn_measurement_method       w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Sealed Tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16731
_reflns_number_total             23289
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.811
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1511
_refine_ls_number_reflns         23289
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.1777
_refine_ls_R_factor_gt           0.1624
_refine_ls_restrained_S_all      1.814
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4515
_refine_ls_wR_factor_ref         0.4671
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1_1-C2_1
 C1_2-C2_2
 C1_3-C2_3
 C1_4-C2_4
 C1_5-C2_5
 C1_6-C2_6
 1.51 with sigma of 0.001
 C2_1-C3_1
 C2_2-C3_2
 C2_3-C3_3
 C2_4-C3_4
 C2_5-C3_5
 C2_6-C3_6
 1.51 with sigma of 0.001
 C2_1-C4_1
 C2_2-C4_2
 C2_3-C4_3
 C2_4-C4_4
 C2_5-C4_5
 C2_6-C4_6
 1.51 with sigma of 0.001
 C3_1-C4_1 = O1_1-C2_1
 C3_2-C4_2 = O1_2-C2_2
 C3_3-C4_3 = O1_3-C2_3
 C3_4-C4_4 = O1_4-C2_4
 C3_5-C4_5 = O1_5-C2_5
 C3_6-C4_6 = O1_6-C2_6
 2.5 with sigma of 0.02
 O1_1-C1_1
 O1_2-C1_2
 O1_3-C1_3
 O1_4-C1_4
 O1_5-C1_5
 O1_6-C1_6
 1.41 with sigma of 0.01
 C1CL_8-Cl1_8 = C1CL_8-Cl2_8 = C1CL_8-Cl3_8
 C1CL_9-Cl1_9 = C1CL_9-Cl2_9 = C1CL_9-Cl3_9
 C1CL_10-Cl1_10 = C1CL_10-Cl2_10 = C1CL_10-Cl3_10
 C1CL_11-Cl1_11 = C1CL_11-Cl2_11 = C1CL_11-Cl3_11
 1.755 with sigma of 0.001
 Cl1_8-Cl2_8 = Cl2_8-Cl3_8 = Cl3_8-Cl1_8
 Cl1_9-Cl2_9 = Cl2_9-Cl3_9 = Cl3_9-Cl1_9
 Cl1_10-Cl2_10 = Cl2_10-Cl3_10 = Cl3_10-Cl1_10
 Cl1_11-Cl2_11 = Cl2_11-Cl3_11 = Cl3_11-Cl1_11
 2.85 with sigma of 0.001
 C2C-C1C = C3C-C1C = C4C-C1C
 1.51 with sigma of 0.002
 C81-C2_6
 1.51 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C4_6) = Uanis(C2_6) = Uanis(C81) = Uanis(C3_6)
4. Others
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(H2B)=1-FVAR(1)
 Sof(H2A)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C027(H027), C2(H2), C2(H2B), C2(H2A), C1CL(H1CL), C1CL(H1CL), C1CL(H1CL),
 C1CL(H1CL)
5.b Secondary CH2 refined with riding coordinates:
 C023(H02A,H02B), C5B(H5BA,H5BB), C1(H1A,H1B), C1(H1A,H1B)
5.c Aromatic/amide H refined with riding coordinates:
 N8B(H8B), N9B(H9B), N10B(H10B), N5B(H5B), N6B(H6B), N7B(H7B), C66A(H66A),
 C75A(H75A), C70A(H70A), C72A(H72A), C71A(H71A), C79A(H79A), C52A(H52A),
 N3B(H3B), C61A(H61A), N4B(H4B), C48A(H48A), C53A(H53A), C63A(H63A), C43A(H43A),
  C44A(H44A), C57A(H57A), C45A(H45A), C62A(H62A), C54A(H54A), N1B(H1B),
 C40A(H40A), N2B(H2B), C25A(H25A), C29A(H29A), C11A(H11A), C12A(H12A),
 C13A(H13A), C16A(H16A), C34A(H34A), C22A(H22A), C31A(H31A), C39A(H39A),
 C30A(H30A), C21A(H21A), C38A(H38A), C20A(H20A), C2A(H2A), C3A(H3A), C4A(H4A),
 C7A(H7A)
5.d Naphthalene refined as free rotating group:
 C10A(C11A,C12A,C13A,C14A,C18A,N3A,C17A,C16A,C15A), C1A(C2A,C3A,C4A,C5A,C9A,
 N2A,C8A,C7A,C6A)
5.e Idealised Me refined as rotating group:
 C02X(H02C,H02D,H02E), C03Q(H03A,H03B,H03C), C8C(H8CA,H8CB,H8CC), C7C(H7CA,
 H7CB,H7CC), C6C(H6CA,H6CB,H6CC), C81(H81A,H81B,H81C), C3(H3A,H3B,H3C), C4(H4A,
 H4B,H4C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O9B O 0.3734(2) 0.6444(2) 0.54164(17) 0.0658(11) Uani 1 1 d . . . . .
O8B O 0.3473(3) 0.1931(2) 0.56118(17) 0.0666(11) Uani 1 1 d . . . . .
O00D O -0.1435(2) 0.3990(3) 0.52096(19) 0.0738(13) Uani 1 1 d . . . . .
O10B O 0.1301(2) 0.3990(3) 0.5180(2) 0.0736(13) Uani 1 1 d . . . . .
O6B O 0.5436(3) 0.4997(3) 0.6997(2) 0.0805(13) Uani 1 1 d . . . . .
N8B N 0.3563(3) 0.3237(3) 0.57244(18) 0.0539(11) Uani 1 1 d . . . . .
H8B H 0.326116 0.351072 0.574482 0.065 Uiso 1 1 calc R U . . .
N9B N 0.2823(3) 0.5105(3) 0.5285(2) 0.0667(14) Uani 1 1 d . . . . .
H9B H 0.274254 0.459352 0.527031 0.080 Uiso 1 1 calc R U . . .
N10A N 0.4009(3) 0.4736(3) 0.55783(17) 0.0504(11) Uani 1 1 d . . . . .
N10B N 0.2159(3) 0.5274(3) 0.5186(2) 0.0744(17) Uani 1 1 d . . . . .
H10B H 0.223147 0.575763 0.515272 0.089 Uiso 1 1 calc R U . . .
O7B O 0.0797(3) 0.4633(3) 0.6266(2) 0.0848(14) Uani 1 1 d . . . . .
N7A N 0.3421(3) 0.3557(3) 0.69792(19) 0.0635(13) Uani 1 1 d . . . . .
N5B N 0.1913(4) 0.3142(4) 0.7102(2) 0.0736(15) Uani 1 1 d . . . . .
H5B H 0.229855 0.364195 0.712576 0.088 Uiso 1 1 calc R U . . .
N6B N 0.4182(3) 0.5009(3) 0.6825(2) 0.0665(13) Uani 1 1 d . . . . .
H6B H 0.364818 0.468040 0.676682 0.080 Uiso 1 1 calc R U . . .
N9A N 0.2011(3) 0.2696(3) 0.58528(19) 0.0588(12) Uani 1 1 d . . . . .
C73A C 0.5458(3) 0.5045(4) 0.5704(2) 0.0548(14) Uani 1 1 d . . . . .
O2C O 0.3216(4) 0.7595(3) 0.6533(2) 0.0945(16) Uani 1 1 d . . . . .
N8A N 0.2932(3) 0.5243(3) 0.6538(2) 0.0641(13) Uani 1 1 d . . . . .
N7B N 0.1526(3) 0.3869(3) 0.6183(2) 0.0631(13) Uani 1 1 d . . . . .
H7B H 0.203474 0.393368 0.620173 0.076 Uiso 1 1 calc R U . . .
C77A C 0.4616(3) 0.4504(3) 0.5669(2) 0.0501(13) Uani 1 1 d . . . . .
C74A C 0.5678(3) 0.5829(4) 0.5662(2) 0.0575(14) Uani 1 1 d . . . . .
C9B C 0.3159(4) 0.2412(4) 0.5685(2) 0.0582(14) Uani 1 1 d . . . . .
O5B O 0.0542(3) 0.2449(4) 0.7131(2) 0.0945(16) Uani 1 1 d . . . . .
C66A C 0.1786(4) 0.1249(4) 0.5628(3) 0.0648(16) Uani 1 1 d . . . . .
H66A H 0.200265 0.085513 0.553406 0.078 Uiso 1 1 calc R U . . .
C65A C 0.0999(4) 0.0983(4) 0.5676(2) 0.0643(16) Uani 1 1 d . . . . .
C10B C 0.3591(4) 0.5743(4) 0.5406(2) 0.0600(15) Uani 1 1 d . . . . .
C11B C 0.1404(3) 0.4665(4) 0.5142(3) 0.0591(15) Uani 1 1 d . . . . .
C76A C 0.4246(3) 0.5475(3) 0.5528(2) 0.0560(14) Uani 1 1 d . . . . .
C69A C 0.4409(3) 0.3717(3) 0.5737(2) 0.0541(14) Uani 1 1 d . . . . .
C51A C 0.4388(4) 0.5798(4) 0.6788(2) 0.0648(16) Uani 1 1 d . . . . .
C64A C 0.0673(4) 0.1556(4) 0.5793(3) 0.0698(17) Uani 1 1 d . . . . .
C75A C 0.5053(4) 0.6040(4) 0.5556(2) 0.0618(15) Uani 1 1 d . . . . .
H75A H 0.517203 0.655886 0.550269 0.074 Uiso 1 1 calc R U . . .
C70A C 0.4981(4) 0.3438(4) 0.5802(2) 0.0620(15) Uani 1 1 d . . . . .
H70A H 0.482660 0.290354 0.584039 0.074 Uiso 1 1 calc R U . . .
C72A C 0.6075(4) 0.4748(4) 0.5789(3) 0.0704(17) Uani 1 1 d . . . . .
H72A H 0.664582 0.510006 0.582871 0.084 Uiso 1 1 calc R U . . .
C71A C 0.5806(4) 0.3952(4) 0.5810(3) 0.0653(16) Uani 1 1 d . . . . .
H71A H 0.619499 0.373485 0.583216 0.078 Uiso 1 1 calc R U . . .
C80A C -0.0719(3) 0.4464(4) 0.5104(3) 0.0674(18) Uani 1 1 d . . . . .
C79A C -0.0031(3) 0.4368(4) 0.5168(3) 0.0676(18) Uani 1 1 d . . . . .
H79A H -0.004219 0.393870 0.529123 0.081 Uiso 1 1 calc R U . . .
N6A N 0.1888(4) 0.4644(4) 0.7432(2) 0.0779(15) Uani 1 1 d . . . . .
C7B C 0.4678(5) 0.4654(5) 0.6938(2) 0.0712(17) Uani 1 1 d . . . . .
C42A C 0.2125(5) 0.2486(4) 0.6991(2) 0.0714(17) Uani 1 1 d . . . . .
C68A C 0.1220(4) 0.2416(4) 0.5889(2) 0.0611(15) Uani 1 1 d . . . . .
C78A C 0.0703(4) 0.4864(3) 0.5062(3) 0.0642(16) Uani 1 1 d . . . . .
C50A C 0.2955(5) 0.2732(4) 0.6947(2) 0.0662(17) Uani 1 1 d . . . . .
C52A C 0.5169(4) 0.6443(4) 0.6867(3) 0.0739(18) Uani 1 1 d . . . . .
H52A H 0.563928 0.635559 0.693848 0.089 Uiso 1 1 calc R U . . .
C67A C 0.2280(4) 0.2108(4) 0.5718(2) 0.0605(15) Uani 1 1 d . . . . .
O4B O 0.4315(5) 0.7377(3) 0.7942(2) 0.124(2) Uani 1 1 d . . . . .
N3B N 0.4344(6) 0.4211(5) 0.8175(2) 0.107(2) Uani 1 1 d . . . . .
H3B H 0.401628 0.444875 0.815276 0.129 Uiso 1 1 calc R U . . .
C59A C 0.3670(4) 0.5912(4) 0.6645(2) 0.0677(17) Uani 1 1 d . . . . .
C8B C 0.1459(4) 0.4607(4) 0.6288(3) 0.0698(17) Uani 1 1 d . . . . .
C49A C 0.4190(5) 0.3787(4) 0.6941(3) 0.0717(17) Uani 1 1 d . . . . .
C60A C 0.0925(4) 0.3028(4) 0.6052(3) 0.0669(17) Uani 1 1 d . . . . .
N5A N 0.4692(6) 0.5708(5) 0.8080(2) 0.107(3) Uani 1 1 d . . . . .
C47A C 0.4092(6) 0.2414(4) 0.6852(3) 0.081(2) Uani 1 1 d . . . . .
C023 C -0.1381(4) 0.3490(4) 0.5504(3) 0.0722(18) Uani 1 1 d . . . . .
H02A H -0.086767 0.381643 0.576277 0.087 Uiso 1 1 calc R U . . .
H02B H -0.137284 0.296757 0.530090 0.087 Uiso 1 1 calc R U . . .
C61A C 0.0113(4) 0.2783(4) 0.6078(3) 0.0761(19) Uani 1 1 d . . . . .
H61A H -0.008626 0.319365 0.616596 0.091 Uiso 1 1 calc R U . . .
N4B N 0.3395(5) 0.6024(5) 0.7813(2) 0.098(2) Uani 1 1 d . . . . .
H4B H 0.331078 0.551887 0.781448 0.118 Uiso 1 1 calc R U . . .
C48A C 0.4560(5) 0.3226(5) 0.6889(3) 0.079(2) Uani 1 1 d . . . . .
H48A H 0.512617 0.342098 0.687965 0.095 Uiso 1 1 calc R U . . .
C027 C -0.2155(5) 0.3261(5) 0.5732(4) 0.095(3) Uani 1 1 d . . . . .
H027 H -0.219651 0.378818 0.590156 0.114 Uiso 1 1 calc R U . . .
O3B O 0.4280(5) 0.2963(5) 0.8193(3) 0.120(2) Uani 1 1 d . . . . .
C58A C 0.2279(4) 0.5362(4) 0.6413(3) 0.0664(16) Uani 1 1 d . . . . .
C53A C 0.5270(6) 0.7216(5) 0.6844(3) 0.087(2) Uani 1 1 d . . . . .
H53A H 0.581315 0.765236 0.689828 0.105 Uiso 1 1 calc R U . . .
C46A C 0.3283(4) 0.2137(4) 0.6878(3) 0.0678(16) Uani 1 1 d . . . . .
C63A C -0.0159(4) 0.1320(4) 0.5848(3) 0.0741(19) Uani 1 1 d . . . . .
H63A H -0.052214 0.074569 0.579573 0.089 Uiso 1 1 calc R U . . .
O1B O 0.6303(6) 0.5919(5) 0.9452(3) 0.122(2) Uani 1 1 d . . . . .
C43A C 0.1643(5) 0.1664(5) 0.6925(3) 0.088(2) Uani 1 1 d . . . . .
H43A H 0.108227 0.149783 0.694286 0.105 Uiso 1 1 calc R U . . .
C44A C 0.1913(6) 0.1051(5) 0.6835(3) 0.085(2) Uani 1 1 d . . . . .
H44A H 0.154376 0.048286 0.679127 0.102 Uiso 1 1 calc R U . . .
C57A C 0.2320(5) 0.6137(4) 0.6413(3) 0.083(2) Uani 1 1 d . . . . .
H57A H 0.182967 0.618916 0.633787 0.099 Uiso 1 1 calc R U . . .
C45A C 0.2703(6) 0.1265(5) 0.6809(3) 0.085(2) Uani 1 1 d . . . . .
H45A H 0.288822 0.084103 0.674406 0.103 Uiso 1 1 calc R U . . .
C62A C -0.0424(4) 0.1917(5) 0.5974(3) 0.083(2) Uani 1 1 d . . . . .
H62A H -0.098426 0.175208 0.599237 0.100 Uiso 1 1 calc R U . . .
N4A N 0.2813(6) 0.3724(5) 0.8320(3) 0.110(2) Uani 1 1 d . . . . .
C55A C 0.3802(5) 0.6717(4) 0.6631(3) 0.0719(18) Uani 1 1 d . . . . .
C6B C 0.1159(4) 0.3098(5) 0.7179(3) 0.080(2) Uani 1 1 d . . . . .
C41A C 0.1158(5) 0.3951(6) 0.7309(3) 0.090(2) Uani 1 1 d . . . . .
N1A N 0.2574(12) 0.3796(9) 0.9471(4) 0.159(5) Uani 1 1 d . . . . .
C37A C 0.1900(5) 0.5409(6) 0.7554(3) 0.089(2) Uani 1 1 d . . . . .
C56A C 0.3079(5) 0.6819(4) 0.6524(3) 0.0784(19) Uani 1 1 d . . . . .
C54A C 0.4609(6) 0.7371(5) 0.6743(3) 0.096(3) Uani 1 1 d . . . . .
H54A H 0.469689 0.791910 0.674994 0.115 Uiso 1 1 calc R U . . .
C02X C -0.2912(5) 0.2676(6) 0.5347(5) 0.114(4) Uani 1 1 d . . . . .
H02C H -0.294609 0.292730 0.509746 0.171 Uiso 1 1 calc R U . . .
H02D H -0.339700 0.257318 0.548739 0.171 Uiso 1 1 calc R U . . .
H02E H -0.289331 0.213909 0.520099 0.171 Uiso 1 1 calc R U . . .
O1A O 0.2953(6) 0.4549(7) 0.9575(3) 0.151(3) Uani 1 1 d . . . . .
O1C O 0.4260(7) 0.8773(5) 0.9253(3) 0.153(3) Uani 1 1 d . . . . .
C5B C 0.2723(7) 0.6169(6) 0.7693(3) 0.104(3) Uani 1 1 d . . . . .
H5BA H 0.279272 0.638722 0.741956 0.125 Uiso 1 1 calc R U . . .
H5BB H 0.272633 0.661435 0.797310 0.125 Uiso 1 1 calc R U . . .
O2B O 0.1733(7) 0.5807(7) 0.8759(4) 0.163(3) Uani 1 1 d . . . . .
C24A C 0.1715(7) 0.2034(6) 0.8132(3) 0.106(3) Uani 1 1 d . . . . .
C26A C 0.3096(7) 0.3144(6) 0.8217(3) 0.093(2) Uani 1 1 d . . . . .
C27A C 0.2009(7) 0.3495(8) 0.8347(4) 0.109(3) Uani 1 1 d . . . . .
N1B N 0.5029(7) 0.5941(6) 0.9312(3) 0.119(3) Uani 1 1 d . . . . .
H1B H 0.449654 0.560567 0.925445 0.143 Uiso 1 1 calc R U . . .
C36A C 0.5374(7) 0.5526(6) 0.8171(3) 0.101(3) Uani 1 1 d . . . . .
C40A C 0.0406(6) 0.3949(8) 0.7302(4) 0.114(3) Uani 1 1 d . . . . .
H40A H -0.009950 0.345056 0.722605 0.137 Uiso 1 1 calc R U . . .
N2B N 0.2387(6) 0.4950(6) 0.8642(3) 0.120(3) Uani 1 1 d . . . . .
H2B H 0.288785 0.499451 0.864954 0.144 Uiso 1 1 calc R U . . .
C23A C 0.1437(7) 0.2634(9) 0.8237(4) 0.114(3) Uani 1 1 d . . . . .
C33A C 0.6343(8) 0.6906(7) 0.8228(4) 0.119(3) Uani 1 1 d . . . . .
C3B C 0.3959(8) 0.3414(7) 0.8192(3) 0.106(3) Uani 1 1 d . . . . .
C4B C 0.4178(8) 0.6650(6) 0.7929(3) 0.108(3) Uani 1 1 d . . . . .
C28A C 0.5156(7) 0.4712(7) 0.8187(3) 0.103(3) Uani 1 1 d . . . . .
C25A C 0.2579(7) 0.2279(7) 0.8126(3) 0.111(3) Uani 1 1 d . . . . .
H25A H 0.278651 0.187371 0.806194 0.133 Uiso 1 1 calc R U . . .
C35A C 0.4858(7) 0.6441(6) 0.8047(3) 0.103(3) Uani 1 1 d . . . . .
C32A C 0.6142(7) 0.6082(7) 0.8231(4) 0.115(3) Uani 1 1 d . . . . .
C5C C 0.2569(7) 0.7884(5) 0.6502(5) 0.109(3) Uani 1 1 d . . . . .
O2A O 0.1823(7) 0.3390(8) 0.9407(4) 0.196(5) Uani 1 1 d . . . . .
C29A C 0.5786(7) 0.4503(7) 0.8256(4) 0.110(3) Uani 1 1 d . . . . .
H29A H 0.564854 0.395364 0.826731 0.132 Uiso 1 1 calc R U . . .
C03Q C -0.2028(7) 0.2863(8) 0.6091(5) 0.127(4) Uani 1 1 d . . . . .
H03A H -0.193216 0.237887 0.593042 0.190 Uiso 1 1 calc R U . . .
H03B H -0.251947 0.267112 0.622358 0.190 Uiso 1 1 calc R U . . .
H03C H -0.154776 0.327851 0.635437 0.190 Uiso 1 1 calc R U . . .
C10A C 0.5241(4) 0.6762(3) 0.9302(2) 0.121(4) Uani 1 1 d G . . . .
C11A C 0.6045(4) 0.7406(4) 0.9440(2) 0.118(3) Uani 1 1 d G . . . .
H11A H 0.649610 0.728513 0.950259 0.141 Uiso 1 1 calc R U . . .
C12A C 0.6190(4) 0.8228(4) 0.9488(2) 0.143(4) Uani 1 1 d G . . . .
H12A H 0.673965 0.866816 0.958208 0.171 Uiso 1 1 calc R U . . .
C13A C 0.5530(4) 0.8405(3) 0.9397(2) 0.132(4) Uani 1 1 d G . . . .
H13A H 0.562929 0.896645 0.942896 0.159 Uiso 1 1 calc R U . . .
C14A C 0.4726(4) 0.7761(3) 0.92585(16) 0.118(3) Uani 1 1 d G . . . .
C18A C 0.4581(4) 0.6939(3) 0.92113(14) 0.125(4) Uani 1 1 d G . . . .
N3A N 0.3777(4) 0.6295(3) 0.90731(19) 0.129(3) Uani 1 1 d G . . . .
C17A C 0.3118(4) 0.6472(4) 0.8982(2) 0.155(5) Uani 1 1 d G . . . .
C16A C 0.3262(4) 0.7293(5) 0.9029(2) 0.167(6) Uani 1 1 d G . . . .
H16A H 0.281153 0.741447 0.896720 0.201 Uiso 1 1 calc R U . . .
C15A C 0.4067(5) 0.7938(4) 0.9168(2) 0.132(4) Uani 1 1 d G . . . .
C34A C 0.5686(8) 0.7080(7) 0.8144(4) 0.125(4) Uani 1 1 d . . . . .
H34A H 0.578601 0.763108 0.815021 0.150 Uiso 1 1 calc R U . . .
C8C C 0.2180(9) 0.7798(7) 0.6926(5) 0.146(5) Uani 1 1 d . . . . .
H8CA H 0.218597 0.731581 0.700390 0.218 Uiso 1 1 calc R U . . .
H8CB H 0.160892 0.770628 0.684292 0.218 Uiso 1 1 calc R U . . .
H8CC H 0.249256 0.831572 0.720722 0.218 Uiso 1 1 calc R U . . .
C22A C 0.0613(9) 0.2427(9) 0.8234(4) 0.135(4) Uani 1 1 d . . . . .
H22A H 0.021401 0.185479 0.815357 0.162 Uiso 1 1 calc R U . . .
C31A C 0.6774(7) 0.5823(9) 0.8307(4) 0.122(3) Uani 1 1 d . . . . .
H31A H 0.733395 0.621860 0.835765 0.146 Uiso 1 1 calc R U . . .
C1B C 0.5544(9) 0.5596(7) 0.9400(3) 0.123(4) Uani 1 1 d . . . . .
C39A C 0.0466(8) 0.4805(9) 0.7425(5) 0.127(4) Uani 1 1 d . . . . .
H39A H -0.002241 0.487645 0.742651 0.152 Uiso 1 1 calc R U . . .
C30A C 0.6600(7) 0.5031(7) 0.8309(4) 0.110(3) Uani 1 1 d . . . . .
H30A H 0.701911 0.485698 0.834581 0.132 Uiso 1 1 calc R U . . .
C2B C 0.2343(9) 0.5674(9) 0.8782(5) 0.127(4) Uani 1 1 d . . . . .
C7C C 0.3149(8) 0.8850(6) 0.6600(6) 0.143(4) Uani 1 1 d . . . . .
H7CA H 0.356225 0.908427 0.690494 0.214 Uiso 1 1 calc R U . . .
H7CB H 0.281668 0.915798 0.662339 0.214 Uiso 1 1 calc R U . . .
H7CC H 0.342767 0.890549 0.633319 0.214 Uiso 1 1 calc R U . . .
C21A C 0.0387(8) 0.3081(9) 0.8353(5) 0.141(4) Uani 1 1 d . . . . .
H21A H -0.017620 0.294282 0.834984 0.169 Uiso 1 1 calc R U . . .
C38A C 0.1161(9) 0.5449(10) 0.7530(5) 0.137(4) Uani 1 1 d . . . . .
H38A H 0.117175 0.598849 0.759618 0.165 Uiso 1 1 calc R U . . .
C19A C 0.1739(8) 0.4108(9) 0.8481(4) 0.125(4) Uani 1 1 d . . . . .
C6C C 0.2060(9) 0.7507(8) 0.6014(6) 0.158(5) Uani 1 1 d . . . . .
H6CA H 0.239003 0.772836 0.579476 0.236 Uiso 1 1 calc R U . . .
H6CB H 0.159438 0.764555 0.600949 0.236 Uiso 1 1 calc R U . . .
H6CC H 0.185005 0.689152 0.590848 0.236 Uiso 1 1 calc R U . . .
C20A C 0.0951(10) 0.3929(11) 0.8477(5) 0.151(5) Uani 1 1 d . . . . .
H20A H 0.078097 0.436302 0.855621 0.182 Uiso 1 1 calc R U . . .
C1A C 0.3038(4) 0.3291(5) 0.9387(2) 0.191(9) Uani 1 1 d G . . . .
C2A C 0.2600(5) 0.2467(5) 0.9378(3) 0.153(5) Uani 1 1 d G . . . .
H2A H 0.202578 0.224284 0.936849 0.184 Uiso 1 1 calc R U . . .
C3A C 0.3003(6) 0.1969(4) 0.9383(3) 0.218(10) Uani 1 1 d G . . . .
H3A H 0.270383 0.140536 0.937685 0.262 Uiso 1 1 calc R U . . .
C4A C 0.3843(6) 0.2296(3) 0.9396(3) 0.155(5) Uani 1 1 d G . . . .
H4A H 0.411857 0.195645 0.939989 0.186 Uiso 1 1 calc R U . . .
C5A C 0.4281(5) 0.3121(3) 0.94052(17) 0.140(5) Uani 1 1 d G . . . .
C9A C 0.3878(4) 0.3619(3) 0.94002(13) 0.114(3) Uani 1 1 d G . . . .
N2A N 0.4316(5) 0.4444(3) 0.94090(19) 0.141(4) Uani 1 1 d G . . . .
C8A C 0.5156(5) 0.4771(4) 0.9423(2) 0.132(4) Uani 1 1 d G . . . .
C7A C 0.5559(4) 0.4274(5) 0.9428(2) 0.143(4) Uani 1 1 d G . . . .
H7A H 0.613327 0.449727 0.943698 0.172 Uiso 1 1 calc R U . . .
C6A C 0.5121(5) 0.3449(5) 0.9419(2) 0.132(4) Uani 1 1 d G . . . .
C1C C 0.3626(8) 0.9093(8) 0.9192(4) 0.141(4) Uiso 1 1 d D . . . .
C4C C 0.3167(12) 0.8688(13) 0.8666(5) 0.202(7) Uiso 1 1 d D . . . .
C3C C 0.4237(10) 1.0003(8) 0.9295(7) 0.186(6) Uiso 1 1 d D . . . .
C2C C 0.3141(13) 0.8997(15) 0.9580(7) 0.220(8) Uiso 1 1 d D . . . .
C81 C 0.7866(15) 0.7090(12) 0.5410(8) 0.0882(14) Uani 0.278(13) 1 d D . P A 2
H81A H 0.759180 0.650305 0.540034 0.132 Uiso 0.278(13) 1 calc R U P A 2
H81B H 0.846547 0.728900 0.547549 0.132 Uiso 0.278(13) 1 calc R U P A 2
H81C H 0.767827 0.712255 0.509706 0.132 Uiso 0.278(13) 1 calc R U P A 2
O1_1 O 0.5465(6) 0.2982(6) 0.9494(3) 0.160(3) Uani 1 1 d D . . . .
C1_1 C 0.6336(8) 0.3263(9) 0.9549(6) 0.184(6) Uiso 1 1 d D . . . .
C2_1 C 0.6634(7) 0.2707(8) 0.9720(5) 0.171(5) Uiso 1 1 d D . . . .
C3_1 C 0.6240(11) 0.1873(9) 0.9305(6) 0.208(7) Uiso 1 1 d D . . . .
C4_1 C 0.7558(7) 0.3039(11) 0.9867(7) 0.192(6) Uiso 1 1 d D . . . .
O1_2 O 0.7125(5) 0.7439(5) 0.8289(3) 0.144(3) Uani 1 1 d D . . . .
C1_2 C 0.7330(7) 0.8241(7) 0.8241(5) 0.155(5) Uiso 1 1 d D . . . .
C2_2 C 0.8252(7) 0.8698(8) 0.8295(7) 0.226(9) Uiso 1 1 d D . . . .
C3_2 C 0.8671(13) 0.8202(12) 0.8039(8) 0.244(10) Uiso 1 1 d D . . . .
C4_2 C 0.8528(14) 0.9563(9) 0.8251(8) 0.222(8) Uiso 1 1 d D . . . .
O1_3 O 0.1202(5) 0.1201(4) 0.8044(3) 0.137(3) Uani 1 1 d D . . . .
C1_3 C 0.1487(6) 0.0572(6) 0.7983(4) 0.127(3) Uiso 1 1 d D . . . .
C2_3 C 0.0802(7) -0.0299(6) 0.7895(5) 0.165(5) Uiso 1 1 d D . . . .
C3_3 C 0.0235(12) -0.0546(14) 0.7414(6) 0.229(9) Uiso 1 1 d D . . . .
C4_3 C 0.1201(10) -0.0880(10) 0.7870(7) 0.190(6) Uiso 1 1 d D . . . .
O1_4 O 0.4360(4) 0.1814(4) 0.6771(2) 0.1004(17) Uani 1 1 d D . . . .
C1_4 C 0.5170(5) 0.1998(5) 0.6714(4) 0.108(3) Uiso 1 1 d D . . . .
C2_4 C 0.5286(5) 0.1207(5) 0.6564(3) 0.104(3) Uiso 1 1 d D . . . .
C3_4 C 0.5204(8) 0.0842(8) 0.6968(4) 0.142(4) Uiso 1 1 d D . . . .
C4_4 C 0.6125(6) 0.1425(10) 0.6449(5) 0.160(5) Uiso 1 1 d D . . . .
O1_5 O 0.0479(3) 0.0169(2) 0.56153(18) 0.0730(12) Uani 1 1 d D . . . .
C1_5 C 0.0776(4) -0.0454(3) 0.5488(3) 0.0756(19) Uani 1 1 d D . . . .
H1A_5 H 0.131733 -0.024979 0.570692 0.091 Uiso 1 1 calc R U . . .
H1B_5 H 0.085176 -0.055218 0.515139 0.091 Uiso 1 1 calc R U . . .
C2_5 C 0.0161(3) -0.1268(3) 0.5531(2) 0.0682(17) Uani 1 1 d D . . . .
H2_5 H -0.039076 -0.142693 0.533212 0.082 Uiso 1 1 calc R U . . .
C3_5 C 0.0081(5) -0.1188(5) 0.6046(2) 0.096(3) Uani 1 1 d D . . . .
H3A_5 H 0.062986 -0.094589 0.625742 0.144 Uiso 1 1 calc R U . . .
H3B_5 H -0.026139 -0.174757 0.606099 0.144 Uiso 1 1 calc R U . . .
H3C_5 H -0.017815 -0.081694 0.615354 0.144 Uiso 1 1 calc R U . . .
C4_5 C 0.0408(5) -0.1956(4) 0.5317(4) 0.098(3) Uani 1 1 d D . . . .
H4A_5 H 0.039310 -0.203823 0.497289 0.147 Uiso 1 1 calc R U . . .
H4B_5 H 0.002216 -0.248431 0.535178 0.147 Uiso 1 1 calc R U . . .
H4C_5 H 0.096796 -0.179156 0.548877 0.147 Uiso 1 1 calc R U . . .
O1_6 O 0.6480(2) 0.6321(2) 0.57090(17) 0.0655(11) Uani 1 1 d D . . . .
C1_6 C 0.6728(3) 0.7132(4) 0.5654(3) 0.083(2) Uani 1 1 d D . . . .
H1A_6 H 0.646996 0.744113 0.585476 0.099 Uiso 1 1 calc R U . . .
H1B_6 H 0.653658 0.705493 0.531068 0.099 Uiso 1 1 calc R U . . .
C2_6 C 0.7656(3) 0.7639(3) 0.5806(3) 0.0882(14) Uani 1 1 d D . . . .
H2B_6 H 0.790824 0.772662 0.614447 0.106 Uiso 0.278(13) 1 calc R U P A 2
H2A_6 H 0.792007 0.730019 0.563087 0.106 Uiso 0.722(13) 1 calc R U P A 1
C3_6 C 0.7892(5) 0.8434(4) 0.5680(3) 0.0882(14) Uani 1 1 d D . . . .
H3A_6 H 0.846238 0.884050 0.585126 0.132 Uiso 1 1 calc R U . . .
H3B_6 H 0.752129 0.868135 0.577640 0.132 Uiso 1 1 calc R U . . .
H3C_6 H 0.784581 0.829496 0.532916 0.132 Uiso 1 1 calc R U . . .
C4_6 C 0.7897(6) 0.7831(6) 0.6345(3) 0.0882(14) Uani 0.722(13) 1 d D . P A 1
H4A_6 H 0.769015 0.730090 0.641474 0.132 Uiso 0.722(13) 1 calc R U P A 1
H4B_6 H 0.765838 0.818536 0.651583 0.132 Uiso 0.722(13) 1 calc R U P A 1
H4C_6 H 0.850049 0.813097 0.645469 0.132 Uiso 0.722(13) 1 calc R U P A 1
C1CL_8 C 0.51324(12) 0.83180(13) 0.57814(6) 0.084(2) Uani 1 1 d D . . . .
H1CL_8 H 0.477932 0.778298 0.583627 0.101 Uiso 1 1 calc R U . . .
Cl1_8 Cl 0.59945(12) 0.89594(13) 0.62687(6) 0.1096(7) Uani 1 1 d D . . . .
Cl3_8 Cl 0.45681(12) 0.88792(13) 0.57281(9) 0.1201(9) Uani 1 1 d D . . . .
Cl2_8 Cl 0.54784(11) 0.80896(10) 0.52475(5) 0.0824(5) Uani 1 1 d D . . . .
C1CL_9 C 0.5471(2) 0.9117(2) 0.79227(14) 0.177(6) Uani 1 1 d D . . . .
H1CL_9 H 0.520039 0.848485 0.781019 0.212 Uiso 1 1 calc R U . . .
Cl1_9 Cl 0.4750(3) 0.9479(4) 0.7792(3) 0.321(5) Uani 1 1 d D . . . .
Cl3_9 Cl 0.6274(3) 0.9491(2) 0.76316(13) 0.198(2) Uani 1 1 d D . . . .
Cl2_9 Cl 0.5882(4) 0.9538(4) 0.85509(12) 0.237(3) Uani 1 1 d D . . . .
C1CL_10 C -0.11626(19) 0.1203(2) 0.71097(12) 0.150(5) Uani 1 1 d D . . . .
H1CL_10 H -0.060724 0.170664 0.722982 0.179 Uiso 1 1 calc R U . . .
Cl1_10 Cl -0.1857(3) 0.1413(5) 0.6780(2) 0.306(5) Uani 1 1 d D . . . .
Cl3_10 Cl -0.1093(4) 0.0326(2) 0.67307(19) 0.281(4) Uani 1 1 d D . . . .
Cl2_10 Cl -0.1553(2) 0.0950(3) 0.75987(13) 0.1944(19) Uani 1 1 d D . . . .
C1CL_11 C 0.32726(12) 0.01383(15) 0.51431(9) 0.097(3) Uani 1 1 d D . . . .
H1CL_11 H 0.351103 0.076396 0.530731 0.116 Uiso 1 1 calc R U . . .
Cl1_11 Cl 0.24565(13) -0.02072(18) 0.46473(9) 0.1353(10) Uani 1 1 d D . . . .
Cl3_11 Cl 0.28963(15) -0.03879(17) 0.55490(10) 0.1317(10) Uani 1 1 d D . . . .
Cl2_11 Cl 0.40299(13) -0.01318(17) 0.49331(12) 0.1606(16) Uani 1 1 d 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
O9B C10B 1.198(7) . ?
O8B C9B 1.220(7) . ?
O00D C80A 1.360(7) . ?
O00D C023 1.451(7) . ?
O10B C11B 1.219(7) . ?
O6B C7B 1.235(8) . ?
N8B H8B 0.8800 . ?
N8B C9B 1.357(7) . ?
N8B C69A 1.421(7) . ?
N9B H9B 0.8800 . ?
N9B N10B 1.394(7) . ?
N9B C10B 1.344(8) . ?
N10A C77A 1.370(7) . ?
N10A C76A 1.306(7) . ?
N10B H10B 0.8800 . ?
N10B C11B 1.341(7) . ?
O7B C8B 1.224(8) . ?
N7A C50A 1.375(8) . ?
N7A C49A 1.314(9) . ?
N5B H5B 0.8800 . ?
N5B C42A 1.379(9) . ?
N5B C6B 1.386(10) . ?
N6B H6B 0.8800 . ?
N6B C51A 1.384(8) . ?
N6B C7B 1.379(9) . ?
N9A C68A 1.343(8) . ?
N9A C67A 1.343(8) . ?
C73A C77A 1.423(8) . ?
C73A C74A 1.377(8) . ?
C73A C72A 1.467(8) . ?
O2C C56A 1.340(8) . ?
O2C C5C 1.483(11) . ?
N8A C59A 1.336(9) . ?
N8A C58A 1.333(8) . ?
N7B H7B 0.8800 . ?
N7B C8B 1.367(8) . ?
N7B C60A 1.401(8) . ?
C77A C69A 1.417(8) . ?
C74A C75A 1.382(9) . ?
C74A O1_6 1.338(7) . ?
C9B C67A 1.488(9) . ?
O5B C6B 1.224(8) . ?
C66A H66A 0.9500 . ?
C66A C65A 1.348(9) . ?
C66A C67A 1.398(9) . ?
C65A C64A 1.390(9) . ?
C65A O1_5 1.356(7) . ?
C10B C76A 1.515(9) . ?
C11B C78A 1.482(8) . ?
C76A C75A 1.392(8) . ?
C69A C70A 1.357(8) . ?
C51A C52A 1.379(10) . ?
C51A C59A 1.450(10) . ?
C64A C68A 1.413(9) . ?
C64A C63A 1.435(9) . ?
C75A H75A 0.9500 . ?
C70A H70A 0.9500 . ?
C70A C71A 1.405(9) . ?
C72A H72A 0.9500 . ?
C72A C71A 1.366(9) . ?
C71A H71A 0.9500 . ?
C80A C79A 1.341(8) . ?
C80A C78A 1.440(8) 2_566 ?
C79A H79A 0.9500 . ?
C79A C78A 1.398(8) . ?
N6A C41A 1.344(10) . ?
N6A C37A 1.346(10) . ?
C7B C49A 1.480(10) . ?
C42A C50A 1.421(10) . ?
C42A C43A 1.351(10) . ?
C68A C60A 1.428(9) . ?
C50A C46A 1.426(9) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.381(11) . ?
O4B C4B 1.245(11) . ?
N3B H3B 0.8800 . ?
N3B C3B 1.363(13) . ?
N3B C28A 1.378(13) . ?
C59A C55A 1.416(9) . ?
C8B C58A 1.492(10) . ?
C49A C48A 1.429(10) . ?
C60A C61A 1.376(9) . ?
N5A C36A 1.435(13) . ?
N5A C35A 1.290(12) . ?
C47A C48A 1.353(11) . ?
C47A C46A 1.365(11) . ?
C47A O1_4 1.355(9) . ?
C023 H02A 0.9900 . ?
C023 H02B 0.9900 . ?
C023 C027 1.569(10) . ?
C61A H61A 0.9500 . ?
C61A C62A 1.415(10) . ?
N4B H4B 0.8800 . ?
N4B C5B 1.391(13) . ?
N4B C4B 1.356(13) . ?
C48A H48A 0.9500 . ?
C027 H027 1.0000 . ?
C027 C02X 1.479(15) . ?
C027 C03Q 1.492(12) . ?
O3B C3B 1.194(12) . ?
C58A C57A 1.398(9) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.372(13) . ?
C46A C45A 1.463(11) . ?
C63A H63A 0.9500 . ?
C63A C62A 1.351(10) . ?
O1B C1B 1.238(15) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.377(12) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.345(12) . ?
C57A H57A 0.9500 . ?
C57A C56A 1.370(11) . ?
C45A H45A 0.9500 . ?
C62A H62A 0.9500 . ?
N4A C26A 1.343(12) . ?
N4A C27A 1.365(14) . ?
C55A C56A 1.423(11) . ?
C55A C54A 1.405(12) . ?
C6B C41A 1.514(12) . ?
C41A C40A 1.368(12) . ?
N1A O1A 1.201(15) . ?
N1A O2A 1.229(19) . ?
N1A C1A 1.480(16) . ?
C37A C5B 1.497(14) . ?
C37A C38A 1.374(14) . ?
C54A H54A 0.9500 . ?
C02X H02C 0.9800 . ?
C02X H02D 0.9800 . ?
C02X H02E 0.9800 . ?
O1C C15A 1.373(10) . ?
O1C C1C 1.514(16) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
O2B C2B 1.232(15) . ?
C24A C23A 1.369(15) . ?
C24A C25A 1.452(16) . ?
C24A O1_3 1.366(11) . ?
C26A C3B 1.459(15) . ?
C26A C25A 1.412(14) . ?
C27A C23A 1.420(16) . ?
C27A C19A 1.385(16) . ?
N1B H1B 0.8800 . ?
N1B C10A 1.410(11) . ?
N1B C1B 1.373(17) . ?
C36A C28A 1.401(14) . ?
C36A C32A 1.314(14) . ?
C40A H40A 0.9500 . ?
C40A C39A 1.474(17) . ?
N2B H2B 0.8800 . ?
N2B C2B 1.321(16) . ?
N2B C19A 1.424(16) . ?
C23A C22A 1.389(17) . ?
C33A C32A 1.412(16) . ?
C33A C34A 1.379(17) . ?
C33A O1_2 1.320(14) . ?
C4B C35A 1.480(15) . ?
C28A C29A 1.367(14) . ?
C25A H25A 0.9500 . ?
C35A C34A 1.427(15) . ?
C32A C31A 1.435(16) . ?
C5C C8C 1.503(15) . ?
C5C C7C 1.579(12) . ?
C5C C6C 1.449(17) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.367(15) . ?
C03Q H03A 0.9800 . ?
C03Q H03B 0.9800 . ?
C03Q H03C 0.9800 . ?
C10A C11A 1.3900 . ?
C10A C18A 1.3900 . ?
C11A H11A 0.9500 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9500 . ?
C12A C13A 1.3900 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.3900 . ?
C14A C18A 1.3900 . ?
C14A C15A 1.3900 . ?
C18A N3A 1.3900 . ?
N3A C17A 1.3900 . ?
C17A C16A 1.3900 . ?
C17A C2B 1.479(15) . ?
C16A H16A 0.9500 . ?
C16A C15A 1.3900 . ?
C34A H34A 0.9500 . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
C22A H22A 0.9500 . ?
C22A C21A 1.394(18) . ?
C31A H31A 0.9500 . ?
C31A C30A 1.362(15) . ?
C1B C8A 1.414(12) . ?
C39A H39A 0.9500 . ?
C39A C38A 1.270(18) . ?
C30A H30A 0.9500 . ?
C7C H7CA 0.9800 . ?
C7C H7CB 0.9800 . ?
C7C H7CC 0.9800 . ?
C21A H21A 0.9500 . ?
C21A C20A 1.39(2) . ?
C38A H38A 0.9500 . ?
C19A C20A 1.333(17) . ?
C6C H6CA 0.9800 . ?
C6C H6CB 0.9800 . ?
C6C H6CC 0.9800 . ?
C20A H20A 0.9500 . ?
C1A C2A 1.3900 . ?
C1A C9A 1.3900 . ?
C2A H2A 0.9500 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A C9A 1.3900 . ?
C5A C6A 1.3900 . ?
C9A N2A 1.3900 . ?
N2A C8A 1.3900 . ?
C8A C7A 1.3900 . ?
C7A H7A 0.9500 . ?
C7A C6A 1.3900 . ?
C6A O1_1 1.304(12) . ?
C1C C4C 1.510(2) . ?
C1C C3C 1.510(2) . ?
C1C C2C 1.510(2) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C2_6 1.510(2) . ?
O1_1 C1_1 1.432(9) . ?
C1_1 C2_1 1.5102(10) . ?
C2_1 C3_1 1.5100(11) . ?
C2_1 C4_1 1.5100(11) . ?
O1_2 C1_2 1.418(9) . ?
C1_2 C2_2 1.5101(11) . ?
C2_2 C3_2 1.5101(10) . ?
C2_2 C4_2 1.5099(11) . ?
O1_3 C1_3 1.427(8) . ?
C1_3 C2_3 1.5101(11) . ?
C2_3 C3_3 1.5101(10) . ?
C2_3 C4_3 1.5101(10) . ?
O1_4 C1_4 1.410(8) . ?
C1_4 C2_4 1.5102(10) . ?
C2_4 C3_4 1.5098(10) . ?
C2_4 C4_4 1.5098(10) . ?
O1_5 C1_5 1.435(6) . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1B_5 0.9900 . ?
C1_5 C2_5 1.5103(10) . ?
C2_5 H2_5 1.0000 . ?
C2_5 C3_5 1.5101(10) . ?
C2_5 C4_5 1.5100(10) . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
O1_6 C1_6 1.434(6) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1B_6 0.9900 . ?
C1_6 C2_6 1.5102(10) . ?
C2_6 H2B_6 1.0000 . ?
C2_6 H2A_6 1.0000 . ?
C2_6 C3_6 1.5102(10) . ?
C2_6 C4_6 1.5101(10) . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
C4_6 H4A_6 0.9800 . ?
C4_6 H4B_6 0.9800 . ?
C4_6 H4C_6 0.9800 . ?
C1CL_8 H1CL_8 1.0000 . ?
C1CL_8 Cl1_8 1.7546(10) . ?
C1CL_8 Cl3_8 1.7541(10) . ?
C1CL_8 Cl2_8 1.7546(10) . ?
C1CL_9 H1CL_9 1.0000 . ?
C1CL_9 Cl1_9 1.7549(10) . ?
C1CL_9 Cl3_9 1.7549(10) . ?
C1CL_9 Cl2_9 1.7548(10) . ?
C1CL_10 H1CL_10 1.0000 . ?
C1CL_10 Cl1_10 1.7547(10) . ?
C1CL_10 Cl3_10 1.7546(10) . ?
C1CL_10 Cl2_10 1.7546(10) . ?
C1CL_11 H1CL_11 1.0000 . ?
C1CL_11 Cl1_11 1.7547(10) . ?
C1CL_11 Cl3_11 1.7544(10) . ?
C1CL_11 Cl2_11 1.7544(10) . ?

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
C80A O00D C023 116.3(4) . . ?
C9B N8B H8B 115.8 . . ?
C9B N8B C69A 128.4(5) . . ?
C69A N8B H8B 115.8 . . ?
N10B N9B H9B 120.8 . . ?
C10B N9B H9B 120.8 . . ?
C10B N9B N10B 118.3(5) . . ?
C76A N10A C77A 116.5(4) . . ?
N9B N10B H10B 121.5 . . ?
C11B N10B N9B 116.9(4) . . ?
C11B N10B H10B 121.5 . . ?
C49A N7A C50A 117.7(6) . . ?
C42A N5B H5B 116.5 . . ?
C42A N5B C6B 126.9(6) . . ?
C6B N5B H5B 116.5 . . ?
C51A N6B H6B 114.8 . . ?
C7B N6B H6B 114.8 . . ?
C7B N6B C51A 130.4(6) . . ?
C67A N9A C68A 116.4(5) . . ?
C77A C73A C72A 118.4(5) . . ?
C74A C73A C77A 120.1(5) . . ?
C74A C73A C72A 121.5(5) . . ?
C56A O2C C5C 124.9(6) . . ?
C58A N8A C59A 116.2(5) . . ?
C8B N7B H7B 114.4 . . ?
C8B N7B C60A 131.2(6) . . ?
C60A N7B H7B 114.4 . . ?
N10A C77A C73A 121.1(5) . . ?
N10A C77A C69A 119.8(5) . . ?
C69A C77A C73A 119.2(5) . . ?
C73A C74A C75A 117.8(5) . . ?
O1_6 C74A C73A 117.7(5) . . ?
O1_6 C74A C75A 124.5(5) . . ?
O8B C9B N8B 123.6(5) . . ?
O8B C9B C67A 121.0(5) . . ?
N8B C9B C67A 115.4(5) . . ?
C65A C66A H66A 120.3 . . ?
C65A C66A C67A 119.5(6) . . ?
C67A C66A H66A 120.3 . . ?
C66A C65A C64A 120.0(5) . . ?
C66A C65A O1_5 124.1(6) . . ?
O1_5 C65A C64A 115.9(5) . . ?
O9B C10B N9B 123.3(6) . . ?
O9B C10B C76A 124.3(5) . . ?
N9B C10B C76A 112.3(5) . . ?
O10B C11B N10B 121.6(5) . . ?
O10B C11B C78A 121.6(5) . . ?
N10B C11B C78A 116.8(5) . . ?
N10A C76A C10B 118.3(5) . . ?
N10A C76A C75A 126.0(5) . . ?
C75A C76A C10B 115.6(5) . . ?
C77A C69A N8B 115.5(5) . . ?
C70A C69A N8B 122.5(5) . . ?
C70A C69A C77A 121.9(5) . . ?
N6B C51A C59A 112.8(5) . . ?
C52A C51A N6B 127.4(6) . . ?
C52A C51A C59A 119.8(6) . . ?
C65A C64A C68A 116.8(6) . . ?
C65A C64A C63A 123.2(6) . . ?
C68A C64A C63A 119.9(6) . . ?
C74A C75A C76A 118.4(5) . . ?
C74A C75A H75A 120.8 . . ?
C76A C75A H75A 120.8 . . ?
C69A C70A H70A 120.5 . . ?
C69A C70A C71A 119.0(5) . . ?
C71A C70A H70A 120.5 . . ?
C73A C72A H72A 120.9 . . ?
C71A C72A C73A 118.1(5) . . ?
C71A C72A H72A 120.9 . . ?
C70A C71A H71A 118.4 . . ?
C72A C71A C70A 123.1(6) . . ?
C72A C71A H71A 118.4 . . ?
O00D C80A C78A 116.8(5) . 2_566 ?
C79A C80A O00D 124.1(5) . . ?
C79A C80A C78A 119.0(5) . 2_566 ?
C80A C79A H79A 118.2 . . ?
C80A C79A C78A 123.5(5) . . ?
C78A C79A H79A 118.2 . . ?
C41A N6A C37A 118.9(7) . . ?
O6B C7B N6B 123.7(7) . . ?
O6B C7B C49A 123.9(6) . . ?
N6B C7B C49A 112.2(6) . . ?
N5B C42A C50A 114.0(6) . . ?
C43A C42A N5B 127.8(7) . . ?
C43A C42A C50A 118.2(7) . . ?
N9A C68A C64A 124.0(6) . . ?
N9A C68A C60A 117.8(5) . . ?
C64A C68A C60A 118.1(6) . . ?
C80A C78A C11B 125.6(5) 2_566 . ?
C79A C78A C11B 116.9(5) . . ?
C79A C78A C80A 117.4(5) . 2_566 ?
N7A C50A C42A 117.6(6) . . ?
N7A C50A C46A 122.2(6) . . ?
C42A C50A C46A 120.2(6) . . ?
C51A C52A H52A 119.9 . . ?
C51A C52A C53A 120.2(7) . . ?
C53A C52A H52A 119.9 . . ?
N9A C67A C9B 117.0(5) . . ?
N9A C67A C66A 123.1(6) . . ?
C66A C67A C9B 119.8(5) . . ?
C3B N3B H3B 114.3 . . ?
C3B N3B C28A 131.5(10) . . ?
C28A N3B H3B 114.3 . . ?
N8A C59A C51A 117.1(5) . . ?
N8A C59A C55A 125.0(7) . . ?
C55A C59A C51A 117.9(6) . . ?
O7B C8B N7B 123.1(6) . . ?
O7B C8B C58A 124.6(6) . . ?
N7B C8B C58A 112.3(6) . . ?
N7A C49A C7B 118.1(6) . . ?
N7A C49A C48A 122.5(7) . . ?
C48A C49A C7B 119.3(7) . . ?
N7B C60A C68A 114.5(5) . . ?
C61A C60A N7B 124.6(6) . . ?
C61A C60A C68A 120.9(5) . . ?
C35A N5A C36A 117.3(9) . . ?
C48A C47A C46A 120.7(7) . . ?
C48A C47A O1_4 124.3(8) . . ?
O1_4 C47A C46A 115.0(6) . . ?
O00D C023 H02A 110.2 . . ?
O00D C023 H02B 110.2 . . ?
O00D C023 C027 107.7(5) . . ?
H02A C023 H02B 108.5 . . ?
C027 C023 H02A 110.2 . . ?
C027 C023 H02B 110.2 . . ?
C60A C61A H61A 120.2 . . ?
C60A C61A C62A 119.6(6) . . ?
C62A C61A H61A 120.2 . . ?
C5B N4B H4B 119.6 . . ?
C4B N4B H4B 119.6 . . ?
C4B N4B C5B 120.9(8) . . ?
C49A C48A H48A 120.5 . . ?
C47A C48A C49A 119.1(7) . . ?
C47A C48A H48A 120.5 . . ?
C023 C027 H027 109.5 . . ?
C02X C027 C023 109.8(8) . . ?
C02X C027 H027 109.5 . . ?
C02X C027 C03Q 111.3(8) . . ?
C03Q C027 C023 107.0(6) . . ?
C03Q C027 H027 109.5 . . ?
N8A C58A C8B 115.6(5) . . ?
N8A C58A C57A 124.4(6) . . ?
C57A C58A C8B 119.9(6) . . ?
C52A C53A H53A 119.1 . . ?
C54A C53A C52A 121.9(7) . . ?
C54A C53A H53A 119.1 . . ?
C50A C46A C45A 116.6(7) . . ?
C47A C46A C50A 117.8(6) . . ?
C47A C46A C45A 125.5(7) . . ?
C64A C63A H63A 120.1 . . ?
C62A C63A C64A 119.7(6) . . ?
C62A C63A H63A 120.1 . . ?
C42A C43A H43A 117.9 . . ?
C42A C43A C44A 124.2(8) . . ?
C44A C43A H43A 117.9 . . ?
C43A C44A H44A 120.2 . . ?
C45A C44A C43A 119.5(7) . . ?
C45A C44A H44A 120.2 . . ?
C58A C57A H57A 120.6 . . ?
C56A C57A C58A 118.8(7) . . ?
C56A C57A H57A 120.6 . . ?
C46A C45A H45A 119.4 . . ?
C44A C45A C46A 121.1(7) . . ?
C44A C45A H45A 119.4 . . ?
C61A C62A H62A 119.2 . . ?
C63A C62A C61A 121.5(6) . . ?
C63A C62A H62A 119.2 . . ?
C26A N4A C27A 120.6(9) . . ?
C59A C55A C56A 116.0(6) . . ?
C54A C55A C59A 120.1(7) . . ?
C54A C55A C56A 123.8(6) . . ?
N5B C6B C41A 112.4(6) . . ?
O5B C6B N5B 125.4(7) . . ?
O5B C6B C41A 122.2(7) . . ?
N6A C41A C6B 118.1(7) . . ?
N6A C41A C40A 125.4(9) . . ?
C40A C41A C6B 116.5(9) . . ?
O1A N1A O2A 126.2(16) . . ?
O1A N1A C1A 118.0(16) . . ?
O2A N1A C1A 115.7(13) . . ?
N6A C37A C5B 117.5(7) . . ?
N6A C37A C38A 118.7(10) . . ?
C38A C37A C5B 123.8(10) . . ?
O2C C56A C57A 125.6(7) . . ?
O2C C56A C55A 115.2(7) . . ?
C57A C56A C55A 119.2(6) . . ?
C53A C54A C55A 119.8(7) . . ?
C53A C54A H54A 120.1 . . ?
C55A C54A H54A 120.1 . . ?
C027 C02X H02C 109.5 . . ?
C027 C02X H02D 109.5 . . ?
C027 C02X H02E 109.5 . . ?
H02C C02X H02D 109.5 . . ?
H02C C02X H02E 109.5 . . ?
H02D C02X H02E 109.5 . . ?
C15A O1C C1C 123.9(9) . . ?
N4B C5B C37A 114.8(8) . . ?
N4B C5B H5BA 108.6 . . ?
N4B C5B H5BB 108.6 . . ?
C37A C5B H5BA 108.6 . . ?
C37A C5B H5BB 108.6 . . ?
H5BA C5B H5BB 107.5 . . ?
C23A C24A C25A 120.1(9) . . ?
O1_3 C24A C23A 121.5(11) . . ?
O1_3 C24A C25A 118.4(11) . . ?
N4A C26A C3B 118.9(9) . . ?
N4A C26A C25A 121.8(10) . . ?
C25A C26A C3B 119.3(10) . . ?
N4A C27A C23A 121.3(11) . . ?
N4A C27A C19A 119.9(11) . . ?
C19A C27A C23A 118.9(11) . . ?
C10A N1B H1B 115.8 . . ?
C1B N1B H1B 115.8 . . ?
C1B N1B C10A 128.4(10) . . ?
C28A C36A N5A 114.9(9) . . ?
C32A C36A N5A 122.2(10) . . ?
C32A C36A C28A 122.9(11) . . ?
C41A C40A H40A 123.7 . . ?
C41A C40A C39A 112.6(10) . . ?
C39A C40A H40A 123.7 . . ?
C2B N2B H2B 115.4 . . ?
C2B N2B C19A 129.2(11) . . ?
C19A N2B H2B 115.4 . . ?
C24A C23A C27A 118.8(10) . . ?
C24A C23A C22A 122.1(12) . . ?
C22A C23A C27A 119.1(12) . . ?
C34A C33A C32A 116.0(11) . . ?
O1_2 C33A C32A 119.2(12) . . ?
O1_2 C33A C34A 124.8(10) . . ?
N3B C3B C26A 113.8(10) . . ?
O3B C3B N3B 124.9(12) . . ?
O3B C3B C26A 121.3(10) . . ?
O4B C4B N4B 121.0(12) . . ?
O4B C4B C35A 121.6(10) . . ?
N4B C4B C35A 117.4(8) . . ?
N3B C28A C36A 118.4(10) . . ?
C29A C28A N3B 124.6(10) . . ?
C29A C28A C36A 116.7(10) . . ?
C24A C25A H25A 121.4 . . ?
C26A C25A C24A 117.3(10) . . ?
C26A C25A H25A 121.4 . . ?
N5A C35A C4B 119.9(9) . . ?
N5A C35A C34A 121.9(12) . . ?
C34A C35A C4B 118.1(10) . . ?
C36A C32A C33A 121.5(12) . . ?
C36A C32A C31A 117.4(11) . . ?
C33A C32A C31A 121.0(11) . . ?
O2C C5C C8C 107.1(9) . . ?
O2C C5C C7C 98.4(8) . . ?
C8C C5C C7C 109.3(9) . . ?
C6C C5C O2C 110.5(9) . . ?
C6C C5C C8C 120.3(12) . . ?
C6C C5C C7C 109.0(9) . . ?
C28A C29A H29A 117.8 . . ?
C28A C29A C30A 124.4(10) . . ?
C30A C29A H29A 117.8 . . ?
C027 C03Q H03A 109.5 . . ?
C027 C03Q H03B 109.5 . . ?
C027 C03Q H03C 109.5 . . ?
H03A C03Q H03B 109.5 . . ?
H03A C03Q H03C 109.5 . . ?
H03B C03Q H03C 109.5 . . ?
C11A C10A N1B 123.8(6) . . ?
C11A C10A C18A 120.0 . . ?
C18A C10A N1B 115.6(6) . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C18A C14A C13A 120.0 . . ?
C14A C18A C10A 120.0 . . ?
C14A C18A N3A 120.0 . . ?
N3A C18A C10A 120.0 . . ?
C17A N3A C18A 120.0 . . ?
N3A C17A C2B 109.6(8) . . ?
C16A C17A N3A 120.0 . . ?
C16A C17A C2B 129.9(7) . . ?
C17A C16A H16A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
O1C C15A C14A 116.2(6) . . ?
O1C C15A C16A 123.7(6) . . ?
C16A C15A C14A 120.0 . . ?
C33A C34A C35A 120.7(11) . . ?
C33A C34A H34A 119.7 . . ?
C35A C34A H34A 119.7 . . ?
C5C C8C H8CA 109.5 . . ?
C5C C8C H8CB 109.5 . . ?
C5C C8C H8CC 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C23A C22A H22A 120.9 . . ?
C23A C22A C21A 118.1(13) . . ?
C21A C22A H22A 120.9 . . ?
C32A C31A H31A 118.8 . . ?
C30A C31A C32A 122.5(11) . . ?
C30A C31A H31A 118.8 . . ?
O1B C1B N1B 127.3(11) . . ?
O1B C1B C8A 116.8(14) . . ?
N1B C1B C8A 115.9(12) . . ?
C40A C39A H39A 119.6 . . ?
C38A C39A C40A 120.8(10) . . ?
C38A C39A H39A 119.6 . . ?
C29A C30A H30A 122.0 . . ?
C31A C30A C29A 116.0(11) . . ?
C31A C30A H30A 122.0 . . ?
O2B C2B N2B 129.6(14) . . ?
O2B C2B C17A 111.5(12) . . ?
N2B C2B C17A 118.8(13) . . ?
C5C C7C H7CA 109.5 . . ?
C5C C7C H7CB 109.5 . . ?
C5C C7C H7CC 109.5 . . ?
H7CA C7C H7CB 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
C22A C21A H21A 118.5 . . ?
C20A C21A C22A 123.0(13) . . ?
C20A C21A H21A 118.5 . . ?
C37A C38A H38A 118.2 . . ?
C39A C38A C37A 123.6(12) . . ?
C39A C38A H38A 118.2 . . ?
C27A C19A N2B 113.6(11) . . ?
C20A C19A C27A 123.3(14) . . ?
C20A C19A N2B 123.0(13) . . ?
C5C C6C H6CA 109.5 . . ?
C5C C6C H6CB 109.5 . . ?
C5C C6C H6CC 109.5 . . ?
H6CA C6C H6CB 109.5 . . ?
H6CA C6C H6CC 109.5 . . ?
H6CB C6C H6CC 109.5 . . ?
C21A C20A H20A 121.3 . . ?
C19A C20A C21A 117.4(15) . . ?
C19A C20A H20A 121.3 . . ?
C2A C1A N1A 114.1(8) . . ?
C2A C1A C9A 120.0 . . ?
C9A C1A N1A 124.9(8) . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C9A C5A C4A 120.0 . . ?
C5A C9A C1A 120.0 . . ?
N2A C9A C1A 120.0 . . ?
N2A C9A C5A 120.0 . . ?
C9A N2A C8A 120.0 . . ?
N2A C8A C1B 116.4(9) . . ?
N2A C8A C7A 120.0 . . ?
C7A C8A C1B 123.5(9) . . ?
C8A C7A H7A 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C7A C6A C5A 120.0 . . ?
O1_1 C6A C5A 115.3(6) . . ?
O1_1 C6A C7A 124.0(7) . . ?
C4C C1C O1C 107.7(12) . . ?
C3C C1C O1C 96.3(11) . . ?
C3C C1C C4C 110.3(13) . . ?
C2C C1C O1C 109.2(12) . . ?
C2C C1C C4C 119.0(15) . . ?
C2C C1C C3C 111.9(14) . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C2_6 C81 H81A 109.5 . . ?
C2_6 C81 H81B 109.5 . . ?
C2_6 C81 H81C 109.5 . . ?
C6A O1_1 C1_1 121.5(9) . . ?
O1_1 C1_1 C2_1 113.3(10) . . ?
C3_1 C2_1 C1_1 104.5(13) . . ?
C4_1 C2_1 C1_1 116.4(12) . . ?
C4_1 C2_1 C3_1 111.8(10) . . ?
C33A O1_2 C1_2 119.8(10) . . ?
O1_2 C1_2 C2_2 109.0(9) . . ?
C1_2 C2_2 C3_2 118.0(14) . . ?
C1_2 C2_2 C4_2 112.6(14) . . ?
C3_2 C2_2 C4_2 114.5(11) . . ?
C24A O1_3 C1_3 123.0(9) . . ?
O1_3 C1_3 C2_3 112.9(8) . . ?
C3_3 C2_3 C1_3 106.5(13) . . ?
C3_3 C2_3 C4_3 110.9(10) . . ?
C4_3 C2_3 C1_3 106.8(10) . . ?
C47A O1_4 C1_4 121.3(6) . . ?
O1_4 C1_4 C2_4 111.3(6) . . ?
C3_4 C2_4 C1_4 109.4(8) . . ?
C4_4 C2_4 C1_4 109.0(8) . . ?
C4_4 C2_4 C3_4 111.0(8) . . ?
C65A O1_5 C1_5 118.5(4) . . ?
O1_5 C1_5 H1A_5 109.8 . . ?
O1_5 C1_5 H1B_5 109.8 . . ?
O1_5 C1_5 C2_5 109.3(4) . . ?
H1A_5 C1_5 H1B_5 108.3 . . ?
C2_5 C1_5 H1A_5 109.8 . . ?
C2_5 C1_5 H1B_5 109.8 . . ?
C1_5 C2_5 H2_5 108.0 . . ?
C1_5 C2_5 C3_5 112.8(5) . . ?
C3_5 C2_5 H2_5 108.0 . . ?
C4_5 C2_5 C1_5 108.7(4) . . ?
C4_5 C2_5 H2_5 108.0 . . ?
C4_5 C2_5 C3_5 111.3(6) . . ?
C2_5 C3_5 H3A_5 109.5 . . ?
C2_5 C3_5 H3B_5 109.5 . . ?
C2_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C2_5 C4_5 H4A_5 109.5 . . ?
C2_5 C4_5 H4B_5 109.5 . . ?
C2_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C74A O1_6 C1_6 119.1(4) . . ?
O1_6 C1_6 H1A_6 109.6 . . ?
O1_6 C1_6 H1B_6 109.6 . . ?
O1_6 C1_6 C2_6 110.2(4) . . ?
H1A_6 C1_6 H1B_6 108.1 . . ?
C2_6 C1_6 H1A_6 109.6 . . ?
C2_6 C1_6 H1B_6 109.6 . . ?
C81 C2_6 C1_6 97.9(11) . . ?
C81 C2_6 H2B_6 115.3 . . ?
C81 C2_6 C3_6 102.9(11) . . ?
C1_6 C2_6 H2B_6 115.3 . . ?
C1_6 C2_6 H2A_6 109.9 . . ?
C1_6 C2_6 C3_6 108.1(5) . . ?
C3_6 C2_6 H2B_6 115.3 . . ?
C3_6 C2_6 H2A_6 109.9 . . ?
C4_6 C2_6 C1_6 107.0(6) . . ?
C4_6 C2_6 H2A_6 109.9 . . ?
C4_6 C2_6 C3_6 112.0(6) . . ?
C2_6 C3_6 H3A_6 109.5 . . ?
C2_6 C3_6 H3B_6 109.5 . . ?
C2_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C2_6 C4_6 H4A_6 109.5 . . ?
C2_6 C4_6 H4B_6 109.5 . . ?
C2_6 C4_6 H4C_6 109.5 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?
Cl1_8 C1CL_8 H1CL_8 110.2 . . ?
Cl1_8 C1CL_8 Cl2_8 108.66(8) . . ?
Cl3_8 C1CL_8 H1CL_8 110.2 . . ?
Cl3_8 C1CL_8 Cl1_8 108.69(9) . . ?
Cl3_8 C1CL_8 Cl2_8 108.72(8) . . ?
Cl2_8 C1CL_8 H1CL_8 110.2 . . ?
Cl1_9 C1CL_9 H1CL_9 110.4 . . ?
Cl1_9 C1CL_9 Cl3_9 108.58(9) . . ?
Cl3_9 C1CL_9 H1CL_9 110.4 . . ?
Cl2_9 C1CL_9 H1CL_9 110.4 . . ?
Cl2_9 C1CL_9 Cl1_9 108.60(9) . . ?
Cl2_9 C1CL_9 Cl3_9 108.55(9) . . ?
Cl1_10 C1CL_10 H1CL_10 110.3 . . ?
Cl1_10 C1CL_10 Cl3_10 108.60(9) . . ?
Cl1_10 C1CL_10 Cl2_10 108.60(9) . . ?
Cl3_10 C1CL_10 H1CL_10 110.3 . . ?
Cl3_10 C1CL_10 Cl2_10 108.63(9) . . ?
Cl2_10 C1CL_10 H1CL_10 110.3 . . ?
Cl1_11 C1CL_11 H1CL_11 110.3 . . ?
Cl3_11 C1CL_11 H1CL_11 110.3 . . ?
Cl3_11 C1CL_11 Cl1_11 108.65(9) . . ?
Cl3_11 C1CL_11 Cl2_11 108.64(8) . . ?
Cl2_11 C1CL_11 H1CL_11 110.3 . . ?
Cl2_11 C1CL_11 Cl1_11 108.62(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O9B C10B C76A N10A 169.2(6) . . . . ?
O9B C10B C76A C75A -13.5(9) . . . . ?
O8B C9B C67A N9A 172.8(6) . . . . ?
O8B C9B C67A C66A -4.9(9) . . . . ?
O00D C80A C79A C78A -179.4(7) . . . . ?
O00D C023 C027 C02X 67.6(8) . . . . ?
O00D C023 C027 C03Q -171.5(8) . . . . ?
O10B C11B C78A C80A -163.9(7) . . . 2_566 ?
O10B C11B C78A C79A 17.7(10) . . . . ?
O6B C7B C49A N7A 165.7(6) . . . . ?
O6B C7B C49A C48A -16.2(10) . . . . ?
N8B C9B C67A N9A -9.5(8) . . . . ?
N8B C9B C67A C66A 172.9(6) . . . . ?
N8B C69A C70A C71A -179.9(6) . . . . ?
N9B N10B C11B O10B -1.1(10) . . . . ?
N9B N10B C11B C78A 176.9(6) . . . . ?
N9B C10B C76A N10A -10.4(8) . . . . ?
N9B C10B C76A C75A 167.0(6) . . . . ?
N10A C77A C69A N8B -2.7(8) . . . . ?
N10A C77A C69A C70A 176.3(5) . . . . ?
N10A C76A C75A C74A -2.4(10) . . . . ?
N10B N9B C10B O9B -2.4(10) . . . . ?
N10B N9B C10B C76A 177.1(6) . . . . ?
N10B C11B C78A C80A 18.1(11) . . . 2_566 ?
N10B C11B C78A C79A -160.2(7) . . . . ?
O7B C8B C58A N8A 163.7(7) . . . . ?
O7B C8B C58A C57A -13.7(11) . . . . ?
N7A C50A C46A C47A 0.9(10) . . . . ?
N7A C50A C46A C45A -175.0(6) . . . . ?
N7A C49A C48A C47A 3.4(10) . . . . ?
N5B C42A C50A N7A -5.0(8) . . . . ?
N5B C42A C50A C46A 174.2(6) . . . . ?
N5B C42A C43A C44A -177.2(7) . . . . ?
N5B C6B C41A N6A -13.6(10) . . . . ?
N5B C6B C41A C40A 168.1(8) . . . . ?
N6B C51A C52A C53A -176.1(7) . . . . ?
N6B C51A C59A N8A -4.6(8) . . . . ?
N6B C51A C59A C55A 175.4(6) . . . . ?
N6B C7B C49A N7A -19.0(9) . . . . ?
N6B C7B C49A C48A 159.1(6) . . . . ?
N9A C68A C60A N7B -3.6(9) . . . . ?
N9A C68A C60A C61A 177.2(7) . . . . ?
C73A C77A C69A N8B 176.5(5) . . . . ?
C73A C77A C69A C70A -4.5(9) . . . . ?
C73A C74A C75A C76A 4.0(9) . . . . ?
C73A C74A O1_6 C1_6 178.3(6) . . . . ?
C73A C72A C71A C70A -6.4(11) . . . . ?
N8A C59A C55A C56A 4.4(10) . . . . ?
N8A C59A C55A C54A -178.8(7) . . . . ?
N8A C58A C57A C56A 3.6(12) . . . . ?
N7B C8B C58A N8A -18.2(9) . . . . ?
N7B C8B C58A C57A 164.4(6) . . . . ?
N7B C60A C61A C62A -174.9(7) . . . . ?
C77A N10A C76A C10B 177.5(5) . . . . ?
C77A N10A C76A C75A 0.4(9) . . . . ?
C77A C73A C74A C75A -4.0(9) . . . . ?
C77A C73A C74A O1_6 178.4(5) . . . . ?
C77A C73A C72A C71A 2.7(10) . . . . ?
C77A C69A C70A C71A 1.2(9) . . . . ?
C74A C73A C77A N10A 2.2(9) . . . . ?
C74A C73A C77A C69A -177.0(6) . . . . ?
C74A C73A C72A C71A -177.8(6) . . . . ?
C74A O1_6 C1_6 C2_6 170.1(6) . . . . ?
C9B N8B C69A C77A 166.2(6) . . . . ?
C9B N8B C69A C70A -12.8(10) . . . . ?
O5B C6B C41A N6A 169.2(7) . . . . ?
O5B C6B C41A C40A -9.2(12) . . . . ?
C66A C65A C64A C68A -4.4(10) . . . . ?
C66A C65A C64A C63A 179.7(7) . . . . ?
C66A C65A O1_5 C1_5 -0.5(10) . . . . ?
C65A C66A C67A N9A 0.1(10) . . . . ?
C65A C66A C67A C9B 177.6(6) . . . . ?
C65A C64A C68A N9A 3.2(10) . . . . ?
C65A C64A C68A C60A -174.5(6) . . . . ?
C65A C64A C63A C62A 178.3(7) . . . . ?
C65A O1_5 C1_5 C2_5 169.5(6) . . . . ?
C10B N9B N10B C11B -169.8(6) . . . . ?
C10B C76A C75A C74A -179.5(6) . . . . ?
C76A N10A C77A C73A -0.3(8) . . . . ?
C76A N10A C77A C69A 178.9(5) . . . . ?
C69A N8B C9B O8B -6.5(10) . . . . ?
C69A N8B C9B C67A 175.8(6) . . . . ?
C69A C70A C71A C72A 4.5(10) . . . . ?
C51A N6B C7B O6B -5.3(11) . . . . ?
C51A N6B C7B C49A 179.4(6) . . . . ?
C51A C52A C53A C54A 0.2(12) . . . . ?
C51A C59A C55A C56A -175.6(6) . . . . ?
C51A C59A C55A C54A 1.3(10) . . . . ?
C64A C65A O1_5 C1_5 179.1(6) . . . . ?
C64A C68A C60A N7B 174.2(6) . . . . ?
C64A C68A C60A C61A -5.0(10) . . . . ?
C64A C63A C62A C61A -3.3(12) . . . . ?
C75A C74A O1_6 C1_6 0.9(10) . . . . ?
C72A C73A C77A N10A -178.4(6) . . . . ?
C72A C73A C77A C69A 2.5(9) . . . . ?
C72A C73A C74A C75A 176.5(6) . . . . ?
C72A C73A C74A O1_6 -1.0(9) . . . . ?
C80A O00D C023 C027 160.4(7) . . . . ?
C80A C79A C78A C11B -178.7(7) . . . . ?
C80A C79A C78A C80A 2.8(13) . . . 2_566 ?
N6A C41A C40A C39A 2.7(14) . . . . ?
N6A C37A C5B N4B -17.3(11) . . . . ?
N6A C37A C38A C39A 4.0(18) . . . . ?
C7B N6B C51A C52A -1.2(11) . . . . ?
C7B N6B C51A C59A 178.3(6) . . . . ?
C7B C49A C48A C47A -174.6(6) . . . . ?
C42A N5B C6B O5B -4.7(12) . . . . ?
C42A N5B C6B C41A 178.1(7) . . . . ?
C42A C50A C46A C47A -178.1(6) . . . . ?
C42A C50A C46A C45A 5.9(9) . . . . ?
C42A C43A C44A C45A 0.1(12) . . . . ?
C68A N9A C67A C9B -178.9(5) . . . . ?
C68A N9A C67A C66A -1.3(9) . . . . ?
C68A C64A C63A C62A 2.5(11) . . . . ?
C68A C60A C61A C62A 4.3(11) . . . . ?
C78A C80A C79A C78A -2.9(13) 2_566 . . . ?
C50A N7A C49A C7B 175.4(6) . . . . ?
C50A N7A C49A C48A -2.6(9) . . . . ?
C50A C42A C43A C44A 2.4(11) . . . . ?
C50A C46A C45A C44A -3.4(10) . . . . ?
C52A C51A C59A N8A 174.9(6) . . . . ?
C52A C51A C59A C55A -5.1(10) . . . . ?
C52A C53A C54A C55A -4.1(13) . . . . ?
C67A N9A C68A C64A -0.4(9) . . . . ?
C67A N9A C68A C60A 177.3(6) . . . . ?
C67A C66A C65A C64A 2.9(10) . . . . ?
C67A C66A C65A O1_5 -177.4(6) . . . . ?
O4B C4B C35A N5A 172.6(8) . . . . ?
O4B C4B C35A C34A -4.6(13) . . . . ?
N3B C28A C29A C30A -174.1(9) . . . . ?
C59A N8A C58A C8B 179.3(6) . . . . ?
C59A N8A C58A C57A -3.4(10) . . . . ?
C59A C51A C52A C53A 4.4(10) . . . . ?
C59A C55A C56A O2C 177.2(6) . . . . ?
C59A C55A C56A C57A -4.0(10) . . . . ?
C59A C55A C54A C53A 3.2(12) . . . . ?
C8B N7B C60A C68A 169.5(7) . . . . ?
C8B N7B C60A C61A -11.3(12) . . . . ?
C8B C58A C57A C56A -179.3(7) . . . . ?
C49A N7A C50A C42A 179.6(6) . . . . ?
C49A N7A C50A C46A 0.5(9) . . . . ?
C60A N7B C8B O7B -2.2(12) . . . . ?
C60A N7B C8B C58A 179.7(6) . . . . ?
C60A C61A C62A C63A 0.0(12) . . . . ?
N5A C36A C28A N3B -7.7(12) . . . . ?
N5A C36A C28A C29A 177.7(8) . . . . ?
N5A C36A C32A C33A 2.4(15) . . . . ?
N5A C36A C32A C31A -178.3(9) . . . . ?
N5A C35A C34A C33A 6.6(15) . . . . ?
C47A C46A C45A C44A -179.0(7) . . . . ?
C47A O1_4 C1_4 C2_4 -172.6(7) . . . . ?
C023 O00D C80A C79A 14.0(11) . . . . ?
C023 O00D C80A C78A -162.7(7) . . . 2_566 ?
N4B C4B C35A N5A -6.1(12) . . . . ?
N4B C4B C35A C34A 176.6(8) . . . . ?
C48A C47A C46A C50A -0.2(10) . . . . ?
C48A C47A C46A C45A 175.4(7) . . . . ?
C48A C47A O1_4 C1_4 -0.6(12) . . . . ?
C58A N8A C59A C51A 179.3(6) . . . . ?
C58A N8A C59A C55A -0.7(10) . . . . ?
C58A C57A C56A O2C 179.1(7) . . . . ?
C58A C57A C56A C55A 0.5(11) . . . . ?
C46A C47A C48A C49A -1.8(11) . . . . ?
C46A C47A O1_4 C1_4 177.2(7) . . . . ?
C63A C64A C68A N9A 179.3(6) . . . . ?
C63A C64A C68A C60A 1.6(10) . . . . ?
O1B C1B C8A N2A 174.3(6) . . . . ?
O1B C1B C8A C7A -9.7(10) . . . . ?
C43A C42A C50A N7A 175.4(6) . . . . ?
C43A C42A C50A C46A -5.5(10) . . . . ?
C43A C44A C45A C46A 0.4(12) . . . . ?
N4A C26A C3B N3B -13.2(11) . . . . ?
N4A C26A C3B O3B 165.9(8) . . . . ?
N4A C26A C25A C24A 1.7(12) . . . . ?
N4A C27A C23A C24A 4.4(14) . . . . ?
N4A C27A C23A C22A -175.2(9) . . . . ?
N4A C27A C19A N2B -8.1(14) . . . . ?
N4A C27A C19A C20A 174.2(11) . . . . ?
C6B N5B C42A C50A -178.2(7) . . . . ?
C6B N5B C42A C43A 1.4(12) . . . . ?
C6B C41A C40A C39A -179.1(8) . . . . ?
C41A N6A C37A C5B 179.6(8) . . . . ?
C41A N6A C37A C38A -2.2(12) . . . . ?
C41A C40A C39A C38A -1.0(17) . . . . ?
N1A C1A C2A C3A -169.3(6) . . . . ?
N1A C1A C9A C5A 168.0(7) . . . . ?
N1A C1A C9A N2A -12.0(7) . . . . ?
C37A N6A C41A C6B -179.3(7) . . . . ?
C37A N6A C41A C40A -1.1(13) . . . . ?
C56A O2C C5C C8C 59.8(12) . . . . ?
C56A O2C C5C C7C 173.1(8) . . . . ?
C56A O2C C5C C6C -72.9(11) . . . . ?
C56A C55A C54A C53A 179.8(8) . . . . ?
C54A C55A C56A O2C 0.5(11) . . . . ?
C54A C55A C56A C57A 179.2(8) . . . . ?
O1A N1A C1A C2A 166.2(7) . . . . ?
O1A N1A C1A C9A -2.4(12) . . . . ?
C5B N4B C4B O4B 1.9(13) . . . . ?
C5B N4B C4B C35A -179.4(8) . . . . ?
C5B C37A C38A C39A -177.9(11) . . . . ?
C24A C23A C22A C21A 178.9(11) . . . . ?
C24A O1_3 C1_3 C2_3 179.4(9) . . . . ?
C26A N4A C27A C23A -4.4(13) . . . . ?
C26A N4A C27A C19A 176.2(9) . . . . ?
C27A N4A C26A C3B -179.9(8) . . . . ?
C27A N4A C26A C25A 1.3(12) . . . . ?
C27A C23A C22A C21A -1.6(16) . . . . ?
C27A C19A C20A C21A 3.1(19) . . . . ?
N1B C10A C11A C12A -170.6(6) . . . . ?
N1B C10A C18A C14A 171.3(5) . . . . ?
N1B C10A C18A N3A -8.7(5) . . . . ?
N1B C1B C8A N2A -7.1(9) . . . . ?
N1B C1B C8A C7A 168.9(6) . . . . ?
C36A N5A C35A C4B 176.9(8) . . . . ?
C36A N5A C35A C34A -6.0(13) . . . . ?
C36A C28A C29A C30A 0.1(15) . . . . ?
C36A C32A C31A C30A 1.2(16) . . . . ?
C40A C39A C38A C37A -2(2) . . . . ?
N2B C19A C20A C21A -174.3(11) . . . . ?
C23A C24A C25A C26A -1.6(13) . . . . ?
C23A C24A O1_3 C1_3 -173.3(10) . . . . ?
C23A C27A C19A N2B 172.4(9) . . . . ?
C23A C27A C19A C20A -5.2(17) . . . . ?
C23A C22A C21A C20A 0(2) . . . . ?
C33A C32A C31A C30A -179.6(10) . . . . ?
C33A O1_2 C1_2 C2_2 -176.3(12) . . . . ?
C3B N3B C28A C36A -179.0(8) . . . . ?
C3B N3B C28A C29A -5.0(15) . . . . ?
C3B C26A C25A C24A -177.1(8) . . . . ?
C4B N4B C5B C37A 177.6(7) . . . . ?
C4B C35A C34A C33A -176.2(10) . . . . ?
C28A N3B C3B O3B -4.7(14) . . . . ?
C28A N3B C3B C26A 174.3(8) . . . . ?
C28A C36A C32A C33A -178.0(9) . . . . ?
C28A C36A C32A C31A 1.3(15) . . . . ?
C28A C29A C30A C31A 2.1(15) . . . . ?
C25A C24A C23A C27A -1.3(14) . . . . ?
C25A C24A C23A C22A 178.2(9) . . . . ?
C25A C24A O1_3 C1_3 5.1(14) . . . . ?
C25A C26A C3B N3B 165.6(7) . . . . ?
C25A C26A C3B O3B -15.3(12) . . . . ?
C35A N5A C36A C28A -178.0(8) . . . . ?
C35A N5A C36A C32A 1.6(13) . . . . ?
C32A C36A C28A N3B 172.6(9) . . . . ?
C32A C36A C28A C29A -1.9(14) . . . . ?
C32A C33A C34A C35A -2.4(16) . . . . ?
C32A C33A O1_2 C1_2 174.1(11) . . . . ?
C32A C31A C30A C29A -2.8(16) . . . . ?
C5C O2C C56A C57A 10.5(13) . . . . ?
C5C O2C C56A C55A -170.9(8) . . . . ?
O2A N1A C1A C2A -16.9(11) . . . . ?
O2A N1A C1A C9A 174.5(8) . . . . ?
C10A N1B C1B O1B -6.2(15) . . . . ?
C10A N1B C1B C8A 175.4(7) . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C10A C18A N3A C17A 180.0 . . . . ?
C11A C10A C18A C14A 0.0 . . . . ?
C11A C10A C18A N3A 180.0 . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C18A 0.0 . . . . ?
C12A C13A C14A C15A 180.0 . . . . ?
C13A C14A C18A C10A 0.0 . . . . ?
C13A C14A C18A N3A 180.0 . . . . ?
C13A C14A C15A O1C -4.1(5) . . . . ?
C13A C14A C15A C16A 180.0 . . . . ?
C14A C18A N3A C17A 0.0 . . . . ?
C18A C10A C11A C12A 0.0 . . . . ?
C18A C14A C15A O1C 175.9(5) . . . . ?
C18A C14A C15A C16A 0.0 . . . . ?
C18A N3A C17A C16A 0.0 . . . . ?
C18A N3A C17A C2B 172.8(6) . . . . ?
N3A C17A C16A C15A 0.0 . . . . ?
N3A C17A C2B O2B 170.7(8) . . . . ?
N3A C17A C2B N2B -11.6(11) . . . . ?
C17A C16A C15A O1C -175.5(6) . . . . ?
C17A C16A C15A C14A 0.0 . . . . ?
C16A C17A C2B O2B -17.4(13) . . . . ?
C16A C17A C2B N2B 160.2(7) . . . . ?
C15A O1C C1C C4C -61.4(14) . . . . ?
C15A O1C C1C C3C -175.1(9) . . . . ?
C15A O1C C1C C2C 69.1(15) . . . . ?
C15A C14A C18A C10A 180.0 . . . . ?
C15A C14A C18A N3A 0.0 . . . . ?
C34A C33A C32A C36A -1.9(16) . . . . ?
C34A C33A C32A C31A 178.9(10) . . . . ?
C34A C33A O1_2 C1_2 -3.6(18) . . . . ?
C22A C21A C20A C19A 0(2) . . . . ?
C1B N1B C10A C11A -7.9(11) . . . . ?
C1B N1B C10A C18A -178.9(7) . . . . ?
C1B C8A C7A C6A -175.9(6) . . . . ?
C2B N2B C19A C27A 178.0(10) . . . . ?
C2B N2B C19A C20A -4.3(18) . . . . ?
C2B C17A C16A C15A -171.1(7) . . . . ?
C38A C37A C5B N4B 164.6(9) . . . . ?
C19A C27A C23A C24A -176.2(9) . . . . ?
C19A C27A C23A C22A 4.3(15) . . . . ?
C19A N2B C2B O2B -9(2) . . . . ?
C19A N2B C2B C17A 173.8(9) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C1A C9A N2A C8A 180.0 . . . . ?
C2A C1A C9A C5A 0.0 . . . . ?
C2A C1A C9A N2A 180.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C9A 0.0 . . . . ?
C3A C4A C5A C6A 180.0 . . . . ?
C4A C5A C9A C1A 0.0 . . . . ?
C4A C5A C9A N2A 180.0 . . . . ?
C4A C5A C6A C7A 180.0 . . . . ?
C4A C5A C6A O1_1 -9.6(7) . . . . ?
C5A C9A N2A C8A 0.0 . . . . ?
C5A C6A O1_1 C1_1 -175.8(10) . . . . ?
C9A C1A C2A C3A 0.0 . . . . ?
C9A C5A C6A C7A 0.0 . . . . ?
C9A C5A C6A O1_1 170.4(7) . . . . ?
C9A N2A C8A C1B 176.2(5) . . . . ?
C9A N2A C8A C7A 0.0 . . . . ?
N2A C8A C7A C6A 0.0 . . . . ?
C8A C7A C6A C5A 0.0 . . . . ?
C8A C7A C6A O1_1 -169.6(7) . . . . ?
C7A C6A O1_1 C1_1 -5.8(13) . . . . ?
C6A C5A C9A C1A 180.0 . . . . ?
C6A C5A C9A N2A 0.0 . . . . ?
C6A O1_1 C1_1 C2_1 169.8(10) . . . . ?
C1C O1C C15A C14A -177.9(7) . . . . ?
C1C O1C C15A C16A -2.2(10) . . . . ?
O1_1 C1_1 C2_1 C3_1 66.1(17) . . . . ?
O1_1 C1_1 C2_1 C4_1 -170.1(13) . . . . ?
O1_2 C33A C32A C36A -179.7(10) . . . . ?
O1_2 C33A C32A C31A 1.0(16) . . . . ?
O1_2 C33A C34A C35A 175.3(10) . . . . ?
O1_2 C1_2 C2_2 C3_2 43(2) . . . . ?
O1_2 C1_2 C2_2 C4_2 -179.7(13) . . . . ?
O1_3 C24A C23A C27A 177.1(9) . . . . ?
O1_3 C24A C23A C22A -3.4(15) . . . . ?
O1_3 C24A C25A C26A 179.9(8) . . . . ?
O1_3 C1_3 C2_3 C3_3 64.9(13) . . . . ?
O1_3 C1_3 C2_3 C4_3 -176.5(10) . . . . ?
O1_4 C47A C48A C49A 175.8(7) . . . . ?
O1_4 C47A C46A C50A -178.0(6) . . . . ?
O1_4 C47A C46A C45A -2.5(11) . . . . ?
O1_4 C1_4 C2_4 C3_4 -65.3(10) . . . . ?
O1_4 C1_4 C2_4 C4_4 173.2(8) . . . . ?
O1_5 C65A C64A C68A 175.9(6) . . . . ?
O1_5 C65A C64A C63A 0.0(10) . . . . ?
O1_5 C1_5 C2_5 C3_5 -65.4(7) . . . . ?
O1_5 C1_5 C2_5 C4_5 170.7(6) . . . . ?
O1_6 C74A C75A C76A -178.6(6) . . . . ?
O1_6 C1_6 C2_6 C81 66.2(13) . . . . ?
O1_6 C1_6 C2_6 C3_6 172.6(6) . . . . ?
O1_6 C1_6 C2_6 C4_6 -66.5(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.963 -0.183 0.000 2495.8 845.3 ?
2 0.477 0.832 0.437 10.9 2.2 ?
3 0.523 0.168 0.563 10.9 2.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dm28
_database_code_depnum_ccdc_archive 'CCDC 2213461'
loop_
_audit_author_name
_audit_author_address
'Barbara Wicher'
;Poznan Univeristy of Medical Sciences
Poland
;
_audit_update_record             
;
2022-12-20 deposited with the CCDC.	2023-01-04 downloaded from the CCDC.
;
_audit_creation_date             2022-12-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '7.7(C H Cl3), C238 H226 N40 O42, [+ solvents]'
_chemical_formula_sum            'C245.70 H233.70 Cl23.69 N40 O42'
_chemical_formula_weight         5258.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0035 0.0022 '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 0.1648 0.2061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0044 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0116 0.0081 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

# start Validation Reply Form
_vrf_THETM01_dm28                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Low resolution is characteristic for foldamers 
;
_vrf_PLAT023_dm28                
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6].. 0.53 Ang-1
RESPONSE: Low resolution is characteristic for foldamers 
;
_vrf_PLAT084_dm28                
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.55 Report
RESPONSE:  Due to the characteristics of the crystal, i.e. large volume fractions
of disordered solvent molecules, weak diffraction intensity, incompleteness 
of the data and low resolution R and wR2 factors are higher than expected 
for small molecules
;
_vrf_PLAT201_dm28                
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 20 Report
RESPONSE: Not all atoms were refined with ADPs
;
_vrf_PLAT934_dm28                
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers .. 168 Check
RESPONSE:  Diffraction data have a low quality due to crystal decay 
;
# end Validation Reply Form

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   25.120(5)
_cell_length_b                   27.450(6)
_cell_length_c                   40.020(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     27596(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    302550
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.743
_cell_measurement_theta_min      27.743
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             10906
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            233506
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.233
_diffrn_reflns_theta_max         25.233
_diffrn_reflns_theta_min         1.252
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'ESRF FIP'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.810
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15547
_reflns_number_total             15863
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (W. Kabsch, 2010)'
_computing_data_collection       'X-nemo ESRF FIP'
_computing_data_reduction        'XDS (W. Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.462
_refine_diff_density_min         -2.244
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1343
_refine_ls_number_reflns         15863
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.1606
_refine_ls_R_factor_gt           0.1596
_refine_ls_restrained_S_all      3.213
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5440
_refine_ls_wR_factor_ref         0.5480
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 Cl1_8-Cl2_8
 2.8 with sigma of 0.02
 C1CL_8-Cl1_8 = C1CL_8-Cl2_8 = C1CL_8-Cl3_8
 C1CL_9-Cl1_9 = C1CL_9-Cl2_9 = C1CL_9-Cl3_9
 C1CL_10-Cl1_10 = C1CL_10-Cl2_10 = C1CL_10-Cl3_10
 1.755 with sigma of 0.001
 Cl1_8-Cl2_8 = Cl2_8-Cl3_8 = Cl3_8-Cl1_8
 Cl1_9-Cl2_9 = Cl2_9-Cl3_9 = Cl3_9-Cl1_9
 Cl1_10-Cl2_10 = Cl2_10-Cl3_10 = Cl3_10-Cl1_10
 2.885 with sigma of 0.001
 C22E-C23F
 1.51 with sigma of 0.002
 C8A-C1B
 1.49 with sigma of 0.002
 C2B-C17A
 1.49 with sigma of 0.002
 C4B-C35A
 1.49 with sigma of 0.002
 C1_11-C2_11
 C1_12-C2_12
 C1_13-C2_13
 C1_14-C2_14
 C1_15-C2_15
 C1_16-C2_16
 C1_17-C2_17
 1.51 with sigma of 0.001
 C2_11-C3_11
 C2_12-C3_12
 C2_13-C3_13
 C2_14-C3_14
 C2_15-C3_15
 C2_16-C3_16
 C2_17-C3_17
 1.51 with sigma of 0.001
 C2_11-C4_11
 C2_12-C4_12
 C2_13-C4_13
 C2_14-C4_14
 C2_15-C4_15
 C2_16-C4_16
 C2_17-C4_17
 1.51 with sigma of 0.001
 C3_11-C4_11 = C2_11-?
 C3_12-C4_12 = O1_12-C2_12
 C3_13-C4_13 = O1_13-C2_13
 C3_14-C4_14 = O1_14-C2_14
 C3_15-C4_15 = O1_15-C2_15
 C3_16-C4_16 = O1_16-C2_16
 C3_17-C4_17 = O1_17-C2_17
 2.5 with sigma of 0.02
 O1_12-C1_12
 O1_13-C1_13
 O1_14-C1_14
 O1_15-C1_15
 O1_16-C1_16
 O1_17-C1_17
 1.41 with sigma of 0.01
3. Rigid bond restraints
 C164, N4B, C4B, O4B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4_17, C78A, C77A, C79A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O5B, C5B, N5B, C41A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N3B, C28A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C61A, C60A, C59A, C67A, N9A, C66A, C65A, C64A, C63A, C62A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C41A, C5B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(Cl05) = Uanis(C162) = Uanis(Cl02) = Uanis(Cl01)
Uiso(Cl3_8) = Uiso(Cl2_10) = Uiso(Cl1_8) = Uiso(Cl1_10) = Uiso(Cl2_8) =
Uiso(Cl3_10)
Uanis(C5A) = Uanis(C4A) = Uanis(C2A) = Uanis(N2A) = Uanis(C7A) = Uanis(C8A) =
Uanis(C3A) = Uanis(C6A) = Uanis(C1A) = Uanis(C9A)
Uanis(O2A) = Uanis(N1A) = Uanis(O1A)
Uiso(C1CL_8) = Uiso(Cl2_8) = Uiso(Cl1_8) = Uiso(Cl3_8) = Uiso(Cl2_9) =
Uiso(Cl3_9) = Uiso(C1CL_9) = Uiso(Cl1_9) = Uiso(Cl1_10) = Uiso(C1CL_10) =
Uiso(Cl2_10) = Uiso(Cl3_10)
Uanis(Cl6) = Uanis(C3) = Uanis(Cl4) = Uanis(Cl5)
Uanis(C4_17) = Uanis(C78A) = Uanis(C77A) = Uanis(C79A)
Uanis(C164) = Uanis(N4B) = Uanis(C4B) = Uanis(O4B) = Uanis(C37A) = Uanis(N6A) =
Uanis(C41A) = Uanis(C40A) = Uanis(C39A) = Uanis(C38A)
5. Rigid body (RIGU) restrains
 C5B, C41A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31A, C30A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 1*[Sof(Cl2)+Sof(C1CL)+Sof(Cl1)+Sof(Cl3)]+1*[Sof(Cl1)+Sof(C1CL)+Sof(Cl2)+
 Sof(Cl3)]+1*[Sof(Cl3)+Sof(C1CL)+Sof(Cl1)+Sof(Cl2)]=1 with esd of 0.001
 Sof(Cl2)=Sof(C1CL)=Sof(Cl1)=Sof(Cl3)=FVAR(1)
 Sof(Cl1)=Sof(C1CL)=Sof(Cl2)=Sof(Cl3)=FVAR(2)
 Sof(Cl3)=Sof(C1CL)=Sof(Cl1)=Sof(Cl2)=FVAR(3)
 Sof(Cl8)=Sof(Cl7)=1-FVAR(4)
 Sof(Cl01)=Sof(Cl02)=Sof(Cl05)=Sof(C162)=Sof(H162)=FVAR(4)
 Sof(C23F)=Sof(C21E)=Sof(C22E)=1-FVAR(5)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=FVAR(5)
7.a Ternary CH refined with riding coordinates:
 C122(H122), C162(H162), C2(H2), C2(H2)
7.b Secondary CH2 refined with riding coordinates:
 C164(H16B,H16C), C1(H1A,H1B), C1(H1A,H1B)
7.c Aromatic/amide H refined with riding coordinates:
 N9B(H9B), N10B(H10B), N3B(H3B), N1B(H1B), N4B(H4B), C79A(H79A), N8B(H8B),
 C74A(H74A), N2B(H2B), N7B(H7B), N5B(H5B), C71A(H71A), C70A(H70A), C25A(H25A),
 C11A(H11A), C7A(H7A), C13A(H13A), N6B(H6B), C16A(H16A), C56A(H56A), C12A(H12A),
  C51A(H51A), C21A(H21A), C69A(H69A), C53A(H53A), C60A(H60A), C20A(H20A),
 C2A(H2A), C29A(H29A), C62A(H62A), C65A(H65A), C42A(H42A), C4A(H4A), C52A(H52A),
  C22A(H22A), C3A(H3A), C43A(H43A), C47A(H47A), C30A(H30A), C31A(H31A),
 C44A(H44A), C38A(H38A), C40A(H40A), C61A(H61A), C34A(H34A), C39A(H39A)
7.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
7.e Idealised tetrahedral OH refined as rotating group:
 O1C(H1C), O2C(H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cl01 Cl 0.42816(12) 0.99879(13) 0.08131(7) 0.0710(7) Uani 0.848(6) 1 d . . P A
1
Cl02 Cl 0.52526(10) 1.02643(10) 0.11106(6) 0.0710(7) Uani 0.848(6) 1 d . . P A
1
Cl03 Cl 0.12323(8) 1.17076(9) 0.26556(7) 0.0841(7) Uani 1 1 d . . . . .
Cl04 Cl 0.18440(11) 1.15452(11) 0.32529(7) 0.0926(8) Uani 1 1 d . . . . .
Cl05 Cl 0.45936(11) 0.96121(11) 0.14882(6) 0.0710(7) Uani 0.848(6) 1 d . . P A
1
Cl06 Cl 0.15128(13) 1.07368(9) 0.28402(8) 0.1077(11) Uani 1 1 d . . . . .
O9B O 0.26216(15) 1.10376(14) 0.23551(9) 0.0353(9) Uani 1 1 d . . . . .
O10B O 0.41785(15) 1.06854(18) 0.17495(9) 0.0447(11) Uani 1 1 d . . . . .
O1 O 0.21975(19) 1.50131(17) 0.00919(9) 0.0505(12) Uani 1 1 d . . . . .
N9B N 0.32134(17) 1.08725(18) 0.19468(11) 0.0323(11) Uani 1 1 d . . . . .
H9B H 0.328493 1.086564 0.173161 0.039 Uiso 1 1 calc R U . . .
N10B N 0.36020(18) 1.07538(17) 0.21735(11) 0.0324(11) Uani 1 1 d . . . . .
H10B H 0.352992 1.072646 0.238788 0.039 Uiso 1 1 calc R U . . .
C9B C 0.2733(2) 1.0997(2) 0.20495(14) 0.0324(13) Uani 1 1 d . . . . .
O3B O 0.2881(2) 1.38406(19) 0.04517(13) 0.0608(14) Uani 1 1 d . . . . .
O1B O 0.2045(2) 1.50295(16) 0.13639(11) 0.0520(12) Uani 1 1 d . . . . .
C10B C 0.4102(2) 1.0680(2) 0.20547(15) 0.0339(13) Uani 1 1 d . . . . .
Cl5 Cl 0.2841(2) 1.3701(2) -0.02848(11) 0.1728(13) Uani 1 1 d . . . . .
C75A C 0.2330(3) 1.1086(2) 0.17806(14) 0.0380(14) Uani 1 1 d . . . . .
O1C O 0.3828(2) 1.44948(19) 0.28909(11) 0.0572(13) Uani 1 1 d . . . . .
H1C H 0.412928 1.440220 0.295686 0.086 Uiso 1 1 calc R U . . .
C77A C 0.4536(2) 1.0616(2) 0.22988(15) 0.0430(8) Uani 1 1 d . U . . .
N3A N 0.3782(2) 1.45669(17) 0.18470(12) 0.0438(14) Uani 1 1 d . . . . .
N3B N 0.3028(2) 1.37477(18) 0.10175(13) 0.0449(13) Uani 1 1 d . U . . .
H3B H 0.328405 1.369112 0.116274 0.054 Uiso 1 1 calc R U . . .
O2B O 0.5154(2) 1.42684(19) 0.19168(12) 0.0616(13) Uani 1 1 d . . . . .
N10A N 0.25406(19) 1.11517(17) 0.14726(12) 0.0348(11) Uani 1 1 d . . . . .
N5A N 0.2984(2) 1.35667(18) 0.16671(13) 0.0458(13) Uani 1 1 d . . . . .
N1B N 0.2908(2) 1.48403(19) 0.15174(13) 0.0449(13) Uani 1 1 d . . . . .
H1B H 0.322939 1.479251 0.143615 0.054 Uiso 1 1 calc R U . . .
O6B O 0.20216(18) 1.25510(18) 0.14437(16) 0.0647(15) Uani 1 1 d . . . . .
N4B N 0.3890(3) 1.3274(2) 0.19566(18) 0.0662(7) Uani 1 1 d . U . . .
H4B H 0.385239 1.329650 0.173853 0.079 Uiso 1 1 calc R U . . .
C79A C 0.5047(2) 1.0603(2) 0.21602(14) 0.0430(8) Uani 1 1 d . U . . .
H79A H 0.508111 1.058900 0.192396 0.052 Uiso 1 1 calc R U . . .
C68A C 0.2380(3) 1.1269(2) 0.08895(14) 0.0383(14) Uani 1 1 d . . . . .
C73A C 0.1415(3) 1.1091(2) 0.15972(16) 0.0438(15) Uani 1 1 d . . . . .
N4A N 0.4056(2) 1.39455(17) 0.09371(12) 0.0389(12) Uani 1 1 d . . . . .
N8B N 0.2936(2) 1.13029(17) 0.08563(14) 0.0457(14) Uani 1 1 d . . . . .
H8B H 0.311535 1.136400 0.104039 0.055 Uiso 1 1 calc R U . . .
N8A N 0.3746(2) 1.20037(19) 0.18862(16) 0.0527(15) Uani 1 1 d . . . . .
C17A C 0.4223(2) 1.4440(2) 0.20120(14) 0.0443(16) Uani 1 1 d D . . . .
N2A N 0.3236(3) 1.5017(2) 0.09025(14) 0.0541(6) Uani 1 1 d . . . . .
C6A C 0.2508(3) 1.5026(3) 0.03631(17) 0.0541(6) Uani 1 1 d . . . . .
N9A N 0.4026(2) 1.13972(19) 0.08870(15) 0.0528(14) Uani 1 1 d . U . . .
C78A C 0.4497(2) 1.0611(2) 0.26490(15) 0.0430(8) Uani 1 1 d . U . . .
O4B O 0.3529(2) 1.33465(19) 0.24650(14) 0.0662(7) Uani 1 1 d . U . . .
C18A C 0.3338(3) 1.4667(2) 0.20464(16) 0.0451(16) Uani 1 1 d . . . . .
C72A C 0.1627(2) 1.1186(2) 0.12584(15) 0.0382(14) Uani 1 1 d . . . . .
C76A C 0.2180(2) 1.12016(19) 0.12188(15) 0.0362(14) Uani 1 1 d . . . . .
C74A C 0.1795(2) 1.1040(2) 0.18527(14) 0.0375(14) Uani 1 1 d . . . . .
H74A H 0.168424 1.097408 0.207503 0.045 Uiso 1 1 calc R U . . .
C2B C 0.4687(2) 1.4308(2) 0.17984(14) 0.0469(17) Uani 1 1 d D . . . .
N2B N 0.4561(2) 1.4201(2) 0.14843(13) 0.0483(14) Uani 1 1 d . . . . .
H2B H 0.421712 1.419863 0.144237 0.058 Uiso 1 1 calc R U . . .
O8B O 0.3017(3) 1.1182(2) 0.02960(13) 0.0678(15) Uani 1 1 d . . . . .
N7B N 0.4501(2) 1.16725(19) 0.14687(16) 0.0484(14) Uani 1 1 d . . . . .
H7B H 0.415955 1.169569 0.142301 0.058 Uiso 1 1 calc R U . . .
N5B N 0.4280(2) 1.26575(19) 0.09100(16) 0.0493(14) Uani 1 1 d . U . . .
H5B H 0.409772 1.268648 0.109675 0.059 Uiso 1 1 calc R U . . .
O2C O 0.3884(2) 1.1909(2) 0.29164(15) 0.0688(16) Uani 1 1 d . . . . .
H2C H 0.418749 1.181027 0.297254 0.103 Uiso 1 1 calc R U . . .
N6A N 0.4640(3) 1.2923(2) 0.15176(18) 0.0662(7) Uani 1 1 d . . . . .
O2A O 0.4253(3) 1.5107(3) 0.10701(17) 0.0922(13) Uani 1 1 d . . . . .
C27A C 0.4606(3) 1.3965(2) 0.09106(16) 0.0536(19) Uani 1 1 d . . . . .
C10A C 0.2844(3) 1.4792(2) 0.18713(16) 0.0500(18) Uani 1 1 d . . . . .
C71A C 0.1273(3) 1.1227(2) 0.09899(17) 0.0458(16) Uani 1 1 d . . . . .
H71A H 0.089973 1.120759 0.102490 0.055 Uiso 1 1 calc R U . . .
N1A N 0.4379(3) 1.5165(4) 0.0786(2) 0.0922(13) Uani 1 1 d . . . . .
Cl6 Cl 0.2344(2) 1.3749(2) -0.09398(11) 0.1728(13) Uani 1 1 d . . . . .
C70A C 0.1473(3) 1.1293(2) 0.06793(16) 0.0476(16) Uani 1 1 d . . . . .
H70A H 0.123827 1.133345 0.049534 0.057 Uiso 1 1 calc R U . . .
C25A C 0.4013(3) 1.3810(2) 0.03462(17) 0.0539(18) Uani 1 1 d . . . . .
H25A H 0.379862 1.375978 0.015349 0.065 Uiso 1 1 calc R U . . .
C3B C 0.3194(3) 1.3822(2) 0.06969(16) 0.0477(17) Uani 1 1 d . . . . .
O7B O 0.5100(2) 1.1713(2) 0.19054(16) 0.0688(15) Uani 1 1 d . . . . .
C28A C 0.2524(3) 1.3748(2) 0.11468(18) 0.0527(18) Uani 1 1 d . U . . .
C11A C 0.2385(3) 1.4841(2) 0.20424(17) 0.0528(17) Uani 1 1 d . . . . .
H11A H 0.205957 1.489685 0.192726 0.063 Uiso 1 1 calc R U . . .
C7A C 0.2329(3) 1.5010(3) 0.06836(17) 0.0541(6) Uani 1 1 d . . . . .
H7A H 0.195934 1.501010 0.073269 0.065 Uiso 1 1 calc R U . . .
C58A C 0.3323(3) 1.2115(2) 0.2085(2) 0.0540(19) Uani 1 1 d . . . . .
N7A N 0.3223(2) 1.25389(19) 0.09831(16) 0.0505(14) Uani 1 1 d . . . . .
C14A C 0.3330(3) 1.4634(2) 0.23988(14) 0.0381(14) Uani 1 1 d . . . . .
C4B C 0.3475(3) 1.3373(3) 0.2157(2) 0.0662(7) Uani 1 1 d D U . . .
C15A C 0.3826(3) 1.4521(2) 0.25517(16) 0.0490(17) Uani 1 1 d . . . . .
Cl4 Cl 0.3140(2) 1.3014(2) -0.08097(11) 0.1728(13) Uani 1 1 d . . . . .
C13A C 0.2843(3) 1.4708(3) 0.25690(17) 0.0557(18) Uani 1 1 d . . . . .
H13A H 0.283153 1.468879 0.280591 0.067 Uiso 1 1 calc R U . . .
C7B C 0.4642(3) 1.1748(2) 0.1800(2) 0.0508(19) Uani 1 1 d . . . . .
C35A C 0.2961(2) 1.3507(2) 0.19955(15) 0.0460(16) Uani 1 1 d D . . . .
N6B N 0.2875(2) 1.23384(19) 0.15957(17) 0.0521(15) Uani 1 1 d . . . . .
H6B H 0.319044 1.227882 0.150900 0.062 Uiso 1 1 calc R U . . .
C8B C 0.3224(3) 1.1253(2) 0.05757(16) 0.0466(17) Uani 1 1 d . . . . .
C6B C 0.2496(3) 1.2480(2) 0.1373(2) 0.058(2) Uani 1 1 d . . . . .
O5B O 0.5138(2) 1.2658(2) 0.07026(17) 0.0767(17) Uani 1 1 d . U . . .
C16A C 0.4261(3) 1.4420(3) 0.23552(17) 0.056(2) Uani 1 1 d . . . . .
H16A H 0.459026 1.433526 0.245672 0.067 Uiso 1 1 calc R U . . .
C26A C 0.3784(3) 1.3864(2) 0.06491(15) 0.0459(16) Uani 1 1 d . . . . .
C1B C 0.2510(3) 1.4955(2) 0.12913(12) 0.0476(16) Uani 1 1 d D . . . .
C50A C 0.2839(3) 1.2274(2) 0.1939(2) 0.057(2) Uani 1 1 d . . . . .
C23A C 0.4877(3) 1.3906(2) 0.06118(16) 0.0495(17) Uani 1 1 d . . . . .
C67A C 0.4571(3) 1.1442(3) 0.0894(2) 0.0649(18) Uani 1 1 d . U . . .
C59A C 0.4836(3) 1.1563(2) 0.1195(2) 0.0577(17) Uani 1 1 d . U . . .
C56A C 0.4257(3) 1.1828(2) 0.2364(2) 0.0544(18) Uani 1 1 d . . . . .
H56A H 0.459494 1.173128 0.244764 0.065 Uiso 1 1 calc R U . . .
C094 C 0.3980(3) 1.2571(2) 0.06195(18) 0.0494(16) Uani 1 1 d . . . . .
C9A C 0.3414(3) 1.5069(3) 0.05813(17) 0.0541(6) Uani 1 1 d . . . . .
C12A C 0.2392(3) 1.4808(2) 0.23940(17) 0.0533(17) Uani 1 1 d . . . . .
H12A H 0.206929 1.485640 0.251315 0.064 Uiso 1 1 calc R U . . .
C55A C 0.3854(3) 1.1931(3) 0.25854(18) 0.0548(19) Uani 1 1 d . . . . .
C51A C 0.2405(3) 1.2362(2) 0.2139(3) 0.068(2) Uani 1 1 d . . . . .
H51A H 0.207598 1.245706 0.204185 0.081 Uiso 1 1 calc R U . . .
C8A C 0.2717(3) 1.4992(3) 0.09430(13) 0.0541(6) Uani 1 1 d D . . . .
C24A C 0.4566(4) 1.3829(3) 0.03183(16) 0.056(2) Uani 1 1 d . . . . .
C21A C 0.5707(4) 1.3991(3) 0.0898(2) 0.074(2) Uani 1 1 d . . . . .
H21A H 0.608496 1.397186 0.089711 0.088 Uiso 1 1 calc R U . . .
C57A C 0.4180(3) 1.1863(2) 0.2023(2) 0.0497(18) Uani 1 1 d . . . . .
C36A C 0.2521(3) 1.3671(2) 0.15037(18) 0.0512(18) Uani 1 1 d . . . . .
C19A C 0.4885(2) 1.4092(2) 0.12075(15) 0.0414(14) Uani 1 1 d . . . . .
C32A C 0.2024(3) 1.3709(2) 0.1682(2) 0.062(2) Uani 1 1 d . . . . .
C1A C 0.3962(3) 1.5121(3) 0.05107(17) 0.0541(6) Uani 1 1 d . . . . .
C69A C 0.2023(3) 1.1304(2) 0.06275(17) 0.0461(16) Uani 1 1 d . . . . .
H69A H 0.215498 1.133531 0.040617 0.055 Uiso 1 1 calc R U . . .
C53A C 0.2893(3) 1.2177(2) 0.2637(2) 0.0535(18) Uani 1 1 d . . . . .
H53A H 0.290845 1.214971 0.287371 0.064 Uiso 1 1 calc R U . . .
C48A C 0.2703(3) 1.2517(2) 0.1030(2) 0.059(2) Uani 1 1 d . . . . .
C5A C 0.3058(3) 1.5062(3) 0.02999(17) 0.0541(6) Uani 1 1 d . . . . .
C164 C 0.4410(3) 1.3128(3) 0.2098(2) 0.0662(7) Uani 1 1 d . U . . .
H16B H 0.436287 1.282912 0.223307 0.079 Uiso 1 1 calc R U . . .
H16C H 0.454018 1.338878 0.224824 0.079 Uiso 1 1 calc R U . . .
C66A C 0.3787(3) 1.1302(2) 0.05930(18) 0.0534(18) Uani 1 1 d . U . . .
C49A C 0.3411(3) 1.2541(2) 0.06681(19) 0.0547(18) Uani 1 1 d . . . . .
C41A C 0.5011(3) 1.2813(3) 0.1280(2) 0.0662(7) Uani 1 1 d . U . . .
C60A C 0.5388(3) 1.1586(3) 0.1226(3) 0.072(2) Uani 1 1 d . U . . .
H60A H 0.555311 1.166045 0.143374 0.086 Uiso 1 1 calc R U . . .
C20A C 0.5427(3) 1.4096(3) 0.11998(18) 0.0611(19) Uani 1 1 d . . . . .
H20A H 0.562045 1.417003 0.139736 0.073 Uiso 1 1 calc R U . . .
C122 C 0.1706(4) 1.1347(3) 0.2844(3) 0.078(3) Uani 1 1 d . . . . .
H122 H 0.204139 1.137537 0.271094 0.093 Uiso 1 1 calc R U . . .
C54A C 0.3343(3) 1.2077(2) 0.2442(2) 0.0542(19) Uani 1 1 d . . . . .
C2A C 0.4168(3) 1.5156(3) 0.01905(17) 0.0541(6) Uani 1 1 d . . . . .
H2A H 0.453682 1.521013 0.015368 0.065 Uiso 1 1 calc R U . . .
C29A C 0.2049(3) 1.3827(3) 0.0986(2) 0.060(2) Uani 1 1 d . . . . .
H29A H 0.204279 1.385747 0.074985 0.072 Uiso 1 1 calc R U . . .
C64A C 0.4620(4) 1.1263(3) 0.0297(2) 0.077(2) Uani 1 1 d . U . . .
C5B C 0.4830(3) 1.2703(3) 0.0938(2) 0.0658(19) Uani 1 1 d . U . . .
C62A C 0.5465(4) 1.1391(4) 0.0627(3) 0.091(3) Uani 1 1 d . U . . .
H62A H 0.568211 1.134244 0.043539 0.110 Uiso 1 1 calc R U . . .
C37A C 0.4829(3) 1.3033(3) 0.1824(2) 0.0662(7) Uani 1 1 d . . . . .
C63A C 0.4897(3) 1.1358(3) 0.0598(3) 0.072(2) Uani 1 1 d . U . . .
C65A C 0.4086(4) 1.1229(3) 0.0293(2) 0.073(2) Uani 1 1 d . U . . .
H65A H 0.390589 1.115696 0.008970 0.087 Uiso 1 1 calc R U . . .
C42A C 0.4203(4) 1.2537(3) 0.0303(2) 0.065(2) Uani 1 1 d . . . . .
H42A H 0.457671 1.255210 0.026991 0.077 Uiso 1 1 calc R U . . .
C4A C 0.3272(3) 1.5096(3) -0.00312(17) 0.0541(6) Uani 1 1 d . . . . .
H4A H 0.303839 1.510966 -0.021770 0.065 Uiso 1 1 calc R U . . .
C52A C 0.2449(3) 1.2310(3) 0.2488(2) 0.064(2) Uani 1 1 d . . . . .
H52A H 0.214399 1.237413 0.262137 0.077 Uiso 1 1 calc R U . . .
C22A C 0.5430(3) 1.3921(3) 0.0618(2) 0.0600(19) Uani 1 1 d . . . . .
H22A H 0.561839 1.387999 0.041396 0.072 Uiso 1 1 calc R U . . .
C3A C 0.3808(3) 1.5109(3) -0.00801(18) 0.0541(6) Uani 1 1 d . . . . .
H3A H 0.394433 1.508508 -0.030095 0.065 Uiso 1 1 calc R U . . .
C33A C 0.2035(4) 1.3661(3) 0.2040(2) 0.071(2) Uani 1 1 d . . . . .
C43A C 0.3848(4) 1.2478(3) 0.0031(2) 0.068(2) Uani 1 1 d . . . . .
H43A H 0.399587 1.243642 -0.018598 0.082 Uiso 1 1 calc R U . . .
C45A C 0.3072(3) 1.2509(2) 0.0377(2) 0.0585(19) Uani 1 1 d . . . . .
C47A C 0.2335(3) 1.2515(2) 0.0756(2) 0.057(2) Uani 1 1 d . . . . .
H47A H 0.196239 1.252012 0.079615 0.069 Uiso 1 1 calc R U . . .
C30A C 0.1582(3) 1.3862(3) 0.1162(3) 0.071(2) Uani 1 1 d . . . . .
H30A H 0.125884 1.391967 0.104523 0.085 Uiso 1 1 calc R U . . .
C31A C 0.1571(4) 1.3817(3) 0.1500(3) 0.073(2) Uani 1 1 d . . . . .
H31A H 0.124326 1.386058 0.161412 0.088 Uiso 1 1 calc R U . . .
C46A C 0.2527(3) 1.2506(2) 0.0439(2) 0.064(2) Uani 1 1 d . . . . .
O1A O 0.4819(3) 1.5255(3) 0.07016(16) 0.0922(13) Uani 1 1 d . . . . .
C44A C 0.3318(4) 1.2477(3) 0.0060(2) 0.074(2) Uani 1 1 d . . . . .
H44A H 0.310293 1.245474 -0.013534 0.089 Uiso 1 1 calc R U . . .
C38A C 0.5352(3) 1.3027(3) 0.1911(2) 0.0662(7) Uani 1 1 d . . . . .
H38A H 0.546126 1.310646 0.213117 0.079 Uiso 1 1 calc R U . . .
C40A C 0.5549(3) 1.2820(3) 0.1349(2) 0.0662(7) Uani 1 1 d . . . . .
H40A H 0.580083 1.276657 0.117610 0.079 Uiso 1 1 calc R U . . .
C61A C 0.5698(3) 1.1493(3) 0.0931(3) 0.084(2) Uani 1 1 d . U . . .
H61A H 0.607573 1.150205 0.094642 0.100 Uiso 1 1 calc R U . . .
C162 C 0.4613(4) 1.0078(4) 0.1202(2) 0.0710(7) Uani 0.848(6) 1 d . . P A 1
H162 H 0.443409 1.036201 0.131062 0.085 Uiso 0.848(6) 1 calc R U P A 1
C34A C 0.2520(4) 1.3554(3) 0.2184(2) 0.075(3) Uani 1 1 d . . . . .
H34A H 0.254362 1.351357 0.241960 0.090 Uiso 1 1 calc R U . . .
C39A C 0.5717(3) 1.2904(3) 0.1670(2) 0.0662(7) Uani 1 1 d . . . . .
H39A H 0.608364 1.287632 0.172555 0.079 Uiso 1 1 calc R U . . .
C3 C 0.2871(9) 1.3569(9) -0.0733(4) 0.1728(13) Uani 1 1 d . . . . .
C23F C -0.0105(9) 1.0593(8) 0.1653(5) 0.059(8) Uiso 0.33(2) 1 d D . P B 2
C21E C 0.0657(7) 1.1014(10) 0.1968(5) 0.037(6) Uiso 0.33(2) 1 d . . P B 2
C22E C 0.0076(9) 1.0940(9) 0.1923(5) 0.052(8) Uiso 0.33(2) 1 d D . P B 2
Cl8 Cl 0.4757(5) 0.9403(5) 0.1379(3) 0.056(4) Uiso 0.152(6) 1 d . . P A 2
Cl7 Cl 0.4201(4) 0.9860(3) 0.0879(2) 0.027(3) Uiso 0.152(6) 1 d . . P A 2
Cl2_8 Cl 0.0762(2) 1.2317(2) 0.13124(11) 0.0740(7) Uiso 0.447(5) 1 d D . P C 2
C1CL_8 C 0.08704(15) 1.27436(13) 0.16315(9) 0.0740(7) Uiso 0.447(5) 1 d D . P C
2
Cl1_8 Cl 0.0920(2) 1.2451(2) 0.20203(10) 0.0740(7) Uiso 0.447(5) 1 d D . P C 2
Cl3_8 Cl 0.0359(2) 1.31794(13) 0.16374(17) 0.0740(7) Uiso 0.447(5) 1 d D . P C
2
Cl3_9 Cl 0.0706(5) 1.2069(3) 0.1564(3) 0.0740(7) Uiso 0.162(3) 1 d D . P D 3
C1CL_9 C 0.0827(3) 1.2680(3) 0.1669(2) 0.0740(7) Uiso 0.162(3) 1 d D . P D 3
Cl1_9 Cl 0.0815(5) 1.2757(4) 0.2104(2) 0.0740(7) Uiso 0.162(3) 1 d D . P D 3
Cl2_9 Cl 0.0360(5) 1.3063(3) 0.1477(3) 0.0740(7) Uiso 0.162(3) 1 d D . P D 3
Cl1_10 Cl 0.0672(2) 1.2482(2) 0.12461(10) 0.0740(7) Uiso 0.391(6) 1 d D . P E 1
C1CL_10 C 0.08645(16) 1.27321(14) 0.16311(10) 0.0740(7) Uiso 0.391(6) 1 d D . P
E 1
Cl2_10 Cl 0.0390(2) 1.31545(16) 0.17710(16) 0.0740(7) Uiso 0.391(6) 1 d D . P E
1
Cl3_10 Cl 0.0958(2) 1.2271(2) 0.19289(15) 0.0740(7) Uiso 0.391(6) 1 d D . P E 1
C1_11 C 0.1630(3) 1.4971(3) 0.01467(13) 0.0502(16) Uani 1 1 d D . . . .
H1A_11 H 0.150426 1.524712 0.028532 0.060 Uiso 1 1 calc R U . . .
H1B_11 H 0.155109 1.466493 0.026765 0.060 Uiso 1 1 calc R U . . .
C2_11 C 0.1343(2) 1.4973(3) -0.01848(12) 0.070(2) Uani 1 1 d D . . . .
H2_11 H 0.140315 1.529649 -0.029375 0.083 Uiso 1 1 calc R U . . .
C3_11 C 0.0754(2) 1.4917(4) -0.01202(18) 0.073(2) Uani 1 1 d D . . . .
H3A_11 H 0.068711 1.460277 -0.001178 0.109 Uiso 1 1 calc R U . . .
H3B_11 H 0.056033 1.493083 -0.033263 0.109 Uiso 1 1 calc R U . . .
H3C_11 H 0.063159 1.518096 0.002580 0.109 Uiso 1 1 calc R U . . .
C4_11 C 0.1539(4) 1.4580(4) -0.0418(2) 0.099(4) Uani 1 1 d D . . . .
H4A_11 H 0.191484 1.451215 -0.037170 0.149 Uiso 1 1 calc R U . . .
H4B_11 H 0.150108 1.469060 -0.065004 0.149 Uiso 1 1 calc R U . . .
H4C_11 H 0.132915 1.428357 -0.038487 0.149 Uiso 1 1 calc R U . . .
O1_12 O 0.4845(2) 1.37727(18) 0.00350(11) 0.0621(13) Uani 1 1 d D . . . .
C1_12 C 0.4562(3) 1.3684(3) -0.02685(15) 0.0619(19) Uiso 1 1 d D . . . .
C2_12 C 0.4951(3) 1.3513(3) -0.05314(15) 0.079(2) Uiso 1 1 d D . . . .
C3_12 C 0.5215(4) 1.3043(3) -0.0426(2) 0.081(2) Uiso 1 1 d D . . . .
C4_12 C 0.4657(5) 1.3460(5) -0.0859(2) 0.110(4) Uiso 1 1 d D . . . .
O1_13 O 0.1565(3) 1.3735(2) 0.21895(18) 0.093(2) Uani 1 1 d D . . . .
C1_13 C 0.1549(4) 1.3736(5) 0.2545(2) 0.109(4) Uiso 1 1 d D . . . .
C2_13 C 0.1006(4) 1.3882(4) 0.2673(3) 0.126(4) Uiso 1 1 d D . . . .
C3_13 C 0.0835(6) 1.4357(5) 0.2516(4) 0.133(5) Uiso 1 1 d D . . . .
C4_13 C 0.1024(9) 1.3923(8) 0.3049(3) 0.173(7) Uiso 1 1 d D . . . .
O1_14 O 0.2218(2) 1.2479(2) 0.01656(18) 0.0816(18) Uani 1 1 d D . . . .
C1_14 C 0.1653(3) 1.2508(4) 0.0177(2) 0.099(3) Uiso 1 1 d D . . . .
C2_14 C 0.1419(5) 1.2443(4) -0.0168(2) 0.132(5) Uiso 1 1 d D . . . .
C3_14 C 0.1642(7) 1.2780(5) -0.0431(4) 0.135(5) Uiso 1 1 d D . . . .
C4_14 C 0.1476(7) 1.1919(4) -0.0277(4) 0.139(5) Uiso 1 1 d D . . . .
O1_15 O 0.09044(15) 1.10498(17) 0.16251(10) 0.0456(11) Uani 1 1 d D . . . .
C1_15 C 0.0668(3) 1.0841(5) 0.1912(2) 0.039(3) Uiso 0.67(2) 1 d D . P B 1
C2_15 C 0.0073(3) 1.0821(4) 0.1861(3) 0.083(6) Uiso 0.67(2) 1 d D . P B 1
C3_15 C -0.0139(5) 1.1329(4) 0.1801(3) 0.075(4) Uiso 0.67(2) 1 d D . P B 1
C4_15 C -0.0154(6) 1.0564(5) 0.2163(3) 0.094(5) Uiso 0.67(2) 1 d D . P B 1
O1_16 O 0.4947(3) 1.1221(2) 0.00302(17) 0.103(3) Uani 1 1 d D . . . .
C1_16 C 0.4712(4) 1.1234(4) -0.0290(2) 0.092(3) Uiso 1 1 d D . . . .
C2_16 C 0.5126(5) 1.1242(5) -0.0564(3) 0.135(5) Uiso 1 1 d D . . . .
C3_16 C 0.5506(7) 1.1656(6) -0.0497(5) 0.166(7) Uiso 1 1 d D . . . .
C4_16 C 0.4915(11) 1.1208(11) -0.0917(4) 0.224(11) Uiso 1 1 d D . . . .
O1_17 O 0.39939(15) 1.05928(17) 0.27844(9) 0.0419(10) Uani 1 1 d D . . . .
C1_17 C 0.3947(2) 1.0506(3) 0.31324(14) 0.0594(19) Uani 1 1 d D . . . .
H1A_17 H 0.409184 1.078915 0.325596 0.071 Uiso 1 1 calc R U . . .
H1B_17 H 0.416093 1.021681 0.319281 0.071 Uiso 1 1 calc R U . . .
C2_17 C 0.33760(19) 1.0424(3) 0.32370(11) 0.068(2) Uani 1 1 d D . . . .
H2_17 H 0.322089 1.015842 0.309655 0.082 Uiso 1 1 calc R U . . .
C3_17 C 0.3066(4) 1.0887(3) 0.31766(19) 0.079(3) Uani 1 1 d D . . . .
H3A_17 H 0.321117 1.114857 0.331636 0.118 Uiso 1 1 calc R U . . .
H3B_17 H 0.269116 1.083414 0.323358 0.118 Uiso 1 1 calc R U . . .
H3C_17 H 0.309494 1.097929 0.294073 0.118 Uiso 1 1 calc R U . . .
C4_17 C 0.3369(2) 1.0265(2) 0.35982(11) 0.0430(8) Uani 1 1 d D . . . .
H4A_17 H 0.353431 0.994326 0.361810 0.064 Uiso 1 1 calc R U . . .
H4B_17 H 0.300036 1.024930 0.367736 0.064 Uiso 1 1 calc R U . . .
H4C_17 H 0.356821 1.050055 0.373361 0.064 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl01 C162 1.782(11) . ?
Cl02 C162 1.726(10) . ?
Cl03 C122 1.721(11) . ?
Cl04 C122 1.759(11) . ?
Cl05 C162 1.717(10) . ?
Cl06 C122 1.744(10) . ?
O9B C9B 1.259(7) . ?
O10B C10B 1.237(7) . ?
O1 C6A 1.338(8) . ?
O1 C1_11 1.448(9) . ?
N9B H9B 0.8800 . ?
N9B N10B 1.372(7) . ?
N9B C9B 1.320(7) . ?
N10B H10B 0.8800 . ?
N10B C10B 1.359(7) . ?
C9B C75A 1.497(9) . ?
O3B C3B 1.258(8) . ?
O1B C1B 1.222(8) . ?
C10B C77A 1.473(9) . ?
Cl5 C3 1.831(18) . ?
C75A N10A 1.353(7) . ?
C75A C74A 1.380(9) . ?
O1C H1C 0.8400 . ?
O1C C15A 1.359(8) . ?
C77A C79A 1.400(9) . ?
C77A C78A 1.405(9) . ?
N3A C17A 1.338(8) . ?
N3A C18A 1.398(9) . ?
N3B H3B 0.8800 . ?
N3B C3B 1.364(9) . ?
N3B C28A 1.367(10) . ?
O2B C2B 1.268(8) . ?
N10A C76A 1.368(8) . ?
N5A C35A 1.326(8) . ?
N5A C36A 1.364(9) . ?
N1B H1B 0.8800 . ?
N1B C10A 1.432(9) . ?
N1B C1B 1.384(9) . ?
O6B C6B 1.240(9) . ?
N4B H4B 0.8800 . ?
N4B C4B 1.343(11) . ?
N4B C164 1.478(10) . ?
C79A H79A 0.9500 . ?
C79A C78A 1.377(9) 3_655 ?
C68A N8B 1.406(9) . ?
C68A C76A 1.423(8) . ?
C68A C69A 1.383(10) . ?
C73A C72A 1.480(9) . ?
C73A C74A 1.407(9) . ?
C73A O1_15 1.292(8) . ?
N4A C27A 1.388(10) . ?
N4A C26A 1.359(8) . ?
N8B H8B 0.8800 . ?
N8B C8B 1.344(9) . ?
N8A C58A 1.364(9) . ?
N8A C57A 1.279(10) . ?
C17A C2B 1.490(2) . ?
C17A C16A 1.378(9) . ?
N2A C9A 1.369(9) . ?
N2A C8A 1.314(9) . ?
C6A C7A 1.360(10) . ?
C6A C5A 1.407(11) . ?
N9A C67A 1.374(11) . ?
N9A C66A 1.347(11) . ?
C78A O1_17 1.376(7) . ?
O4B C4B 1.242(9) . ?
C18A C10A 1.466(10) . ?
C18A C14A 1.413(9) . ?
C72A C76A 1.398(9) . ?
C72A C71A 1.399(9) . ?
C74A H74A 0.9500 . ?
C2B N2B 1.329(8) . ?
N2B H2B 0.8800 . ?
N2B C19A 1.407(9) . ?
O8B C8B 1.249(9) . ?
N7B H7B 0.8800 . ?
N7B C7B 1.389(10) . ?
N7B C59A 1.412(9) . ?
N5B H5B 0.8800 . ?
N5B C094 1.405(10) . ?
N5B C5B 1.392(10) . ?
O2C H2C 0.8400 . ?
O2C C55A 1.328(10) . ?
N6A C41A 1.366(12) . ?
N6A C37A 1.351(11) . ?
O2A N1A 1.190(10) . ?
C27A C23A 1.385(11) . ?
C27A C19A 1.424(10) . ?
C10A C11A 1.349(11) . ?
C71A H71A 0.9500 . ?
C71A C70A 1.353(10) . ?
N1A C1A 1.525(11) . ?
N1A O1A 1.184(11) . ?
Cl6 C3 1.638(19) . ?
C70A H70A 0.9500 . ?
C70A C69A 1.396(10) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.350(10) . ?
C25A C24A 1.397(12) . ?
C3B C26A 1.499(11) . ?
O7B C7B 1.229(9) . ?
C28A C36A 1.444(11) . ?
C28A C29A 1.374(10) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.410(10) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.425(10) . ?
C58A C50A 1.417(12) . ?
C58A C54A 1.434(11) . ?
N7A C48A 1.321(9) . ?
N7A C49A 1.346(10) . ?
C14A C15A 1.424(10) . ?
C14A C13A 1.413(11) . ?
C4B C35A 1.491(2) . ?
C15A C16A 1.375(11) . ?
Cl4 C3 1.69(2) . ?
C13A H13A 0.9500 . ?
C13A C12A 1.360(11) . ?
C7B C57A 1.496(10) . ?
C35A C34A 1.346(11) . ?
N6B H6B 0.8800 . ?
N6B C6B 1.361(11) . ?
N6B C50A 1.389(11) . ?
C8B C66A 1.423(11) . ?
C6B C48A 1.473(12) . ?
O5B C5B 1.225(11) . ?
C16A H16A 0.9500 . ?
C1B C8A 1.491(2) . ?
C50A C51A 1.374(10) . ?
C23A C24A 1.426(10) . ?
C23A C22A 1.390(11) . ?
C67A C59A 1.417(13) . ?
C67A C63A 1.459(11) . ?
C59A C60A 1.394(12) . ?
C56A H56A 0.9500 . ?
C56A C55A 1.374(10) . ?
C56A C57A 1.384(12) . ?
C094 C49A 1.446(10) . ?
C094 C42A 1.388(11) . ?
C9A C1A 1.412(11) . ?
C9A C5A 1.439(10) . ?
C12A H12A 0.9500 . ?
C55A C54A 1.461(12) . ?
C51A H51A 0.9500 . ?
C51A C52A 1.407(13) . ?
C24A O1_12 1.340(9) . ?
C21A H21A 0.9500 . ?
C21A C20A 1.426(13) . ?
C21A C22A 1.335(12) . ?
C36A C32A 1.443(11) . ?
C19A C20A 1.361(11) . ?
C32A C33A 1.439(13) . ?
C32A C31A 1.382(13) . ?
C1A C2A 1.385(10) . ?
C69A H69A 0.9500 . ?
C53A H53A 0.9500 . ?
C53A C54A 1.399(10) . ?
C53A C52A 1.320(12) . ?
C48A C47A 1.433(12) . ?
C5A C4A 1.433(11) . ?
C164 H16B 0.9900 . ?
C164 H16C 0.9900 . ?
C164 C37A 1.542(14) . ?
C66A C65A 1.430(10) . ?
C49A C45A 1.444(11) . ?
C41A C5B 1.474(13) . ?
C41A C40A 1.379(11) . ?
C60A H60A 0.9500 . ?
C60A C61A 1.436(13) . ?
C20A H20A 0.9500 . ?
C122 H122 1.0000 . ?
C2A H2A 0.9500 . ?
C2A C3A 1.416(10) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.371(12) . ?
C64A C63A 1.417(15) . ?
C64A C65A 1.347(15) . ?
C64A O1_16 1.351(9) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.434(15) . ?
C62A C61A 1.381(17) . ?
C37A C38A 1.357(11) . ?
C65A H65A 0.9500 . ?
C42A H42A 0.9500 . ?
C42A C43A 1.417(13) . ?
C4A H4A 0.9500 . ?
C4A C3A 1.362(11) . ?
C52A H52A 0.9500 . ?
C22A H22A 0.9500 . ?
C3A H3A 0.9500 . ?
C33A C34A 1.381(15) . ?
C33A O1_13 1.340(11) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.337(13) . ?
C45A C46A 1.391(12) . ?
C45A C44A 1.417(12) . ?
C47A H47A 0.9500 . ?
C47A C46A 1.359(12) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.356(14) . ?
C31A H31A 0.9500 . ?
C46A O1_14 1.344(10) . ?
C44A H44A 0.9500 . ?
C38A H38A 0.9500 . ?
C38A C39A 1.373(13) . ?
C40A H40A 0.9500 . ?
C40A C39A 1.371(12) . ?
C61A H61A 0.9500 . ?
C162 H162 1.0000 . ?
C34A H34A 0.9500 . ?
C39A H39A 0.9500 . ?
C23F C22E 1.510(2) . ?
C21E C22E 1.48(3) . ?
C21E O1_15 1.51(2) . ?
Cl2_8 C1CL_8 1.7550(11) . ?
C1CL_8 Cl1_8 1.7550(11) . ?
C1CL_8 Cl3_8 1.7549(11) . ?
Cl3_9 C1CL_9 1.7550(11) . ?
C1CL_9 Cl1_9 1.7550(11) . ?
C1CL_9 Cl2_9 1.7550(11) . ?
Cl1_10 C1CL_10 1.7550(11) . ?
C1CL_10 Cl2_10 1.7550(11) . ?
C1CL_10 Cl3_10 1.7550(11) . ?
C1_11 H1A_11 0.9900 . ?
C1_11 H1B_11 0.9900 . ?
C1_11 C2_11 1.5098(11) . ?
C2_11 H2_11 1.0000 . ?
C2_11 C3_11 1.5099(11) . ?
C2_11 C4_11 1.5100(11) . ?
C3_11 H3A_11 0.9800 . ?
C3_11 H3B_11 0.9800 . ?
C3_11 H3C_11 0.9800 . ?
C4_11 H4A_11 0.9800 . ?
C4_11 H4B_11 0.9800 . ?
C4_11 H4C_11 0.9800 . ?
O1_12 C1_12 1.428(7) . ?
C1_12 C2_12 1.5102(11) . ?
C2_12 C3_12 1.5101(11) . ?
C2_12 C4_12 1.5100(11) . ?
O1_13 C1_13 1.425(9) . ?
C1_13 C2_13 1.5103(11) . ?
C2_13 C3_13 1.5101(11) . ?
C2_13 C4_13 1.5100(11) . ?
O1_14 C1_14 1.421(8) . ?
C1_14 C2_14 1.5104(11) . ?
C2_14 C3_14 1.5100(11) . ?
C2_14 C4_14 1.5100(11) . ?
O1_15 C1_15 1.415(8) . ?
C1_15 C2_15 1.5102(11) . ?
C2_15 C3_15 1.5102(11) . ?
C2_15 C4_15 1.5099(11) . ?
O1_16 C1_16 1.413(8) . ?
C1_16 C2_16 1.5100(11) . ?
C2_16 C3_16 1.5099(11) . ?
C2_16 C4_16 1.5099(11) . ?
O1_17 C1_17 1.418(6) . ?
C1_17 H1A_17 0.9900 . ?
C1_17 H1B_17 0.9900 . ?
C1_17 C2_17 1.5100(11) . ?
C2_17 H2_17 1.0000 . ?
C2_17 C3_17 1.5099(11) . ?
C2_17 C4_17 1.5099(11) . ?
C3_17 H3A_17 0.9800 . ?
C3_17 H3B_17 0.9800 . ?
C3_17 H3C_17 0.9800 . ?
C4_17 H4A_17 0.9800 . ?
C4_17 H4B_17 0.9800 . ?
C4_17 H4C_17 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
C6A O1 C1_11 117.0(5) . . ?
N10B N9B H9B 119.8 . . ?
C9B N9B H9B 119.8 . . ?
C9B N9B N10B 120.4(4) . . ?
N9B N10B H10B 121.2 . . ?
C10B N10B N9B 117.5(4) . . ?
C10B N10B H10B 121.2 . . ?
O9B C9B N9B 121.9(5) . . ?
O9B C9B C75A 122.2(5) . . ?
N9B C9B C75A 115.9(5) . . ?
O10B C10B N10B 119.1(5) . . ?
O10B C10B C77A 122.8(5) . . ?
N10B C10B C77A 118.0(5) . . ?
N10A C75A C9B 114.4(5) . . ?
N10A C75A C74A 125.7(6) . . ?
C74A C75A C9B 119.5(5) . . ?
C15A O1C H1C 109.5 . . ?
C79A C77A C10B 114.7(5) . . ?
C79A C77A C78A 117.3(6) . . ?
C78A C77A C10B 127.7(5) . . ?
C17A N3A C18A 115.5(5) . . ?
C3B N3B H3B 115.2 . . ?
C3B N3B C28A 129.6(6) . . ?
C28A N3B H3B 115.2 . . ?
C75A N10A C76A 115.5(5) . . ?
C35A N5A C36A 117.6(6) . . ?
C10A N1B H1B 117.0 . . ?
C1B N1B H1B 117.0 . . ?
C1B N1B C10A 125.9(6) . . ?
C4B N4B H4B 119.6 . . ?
C4B N4B C164 120.8(7) . . ?
C164 N4B H4B 119.6 . . ?
C77A C79A H79A 118.5 . . ?
C78A C79A C77A 122.9(5) 3_655 . ?
C78A C79A H79A 118.5 3_655 . ?
N8B C68A C76A 116.5(5) . . ?
C69A C68A N8B 124.6(6) . . ?
C69A C68A C76A 118.8(6) . . ?
C74A C73A C72A 116.0(6) . . ?
O1_15 C73A C72A 116.9(5) . . ?
O1_15 C73A C74A 127.1(6) . . ?
C26A N4A C27A 116.3(5) . . ?
C68A N8B H8B 116.3 . . ?
C8B N8B C68A 127.4(6) . . ?
C8B N8B H8B 116.3 . . ?
C57A N8A C58A 118.9(7) . . ?
N3A C17A C2B 115.4(5) . . ?
N3A C17A C16A 124.0(6) . . ?
C16A C17A C2B 120.5(6) . . ?
C8A N2A C9A 116.5(6) . . ?
O1 C6A C7A 124.9(7) . . ?
O1 C6A C5A 115.4(6) . . ?
C7A C6A C5A 119.8(6) . . ?
C66A N9A C67A 118.7(6) . . ?
C79A C78A C77A 119.7(5) 3_655 . ?
O1_17 C78A C77A 117.2(5) . . ?
O1_17 C78A C79A 123.0(5) . 3_655 ?
N3A C18A C10A 116.6(6) . . ?
N3A C18A C14A 124.7(6) . . ?
C14A C18A C10A 118.6(6) . . ?
C76A C72A C73A 117.8(5) . . ?
C76A C72A C71A 122.8(6) . . ?
C71A C72A C73A 119.3(6) . . ?
N10A C76A C68A 117.8(5) . . ?
N10A C76A C72A 124.8(5) . . ?
C72A C76A C68A 117.4(6) . . ?
C75A C74A C73A 120.0(5) . . ?
C75A C74A H74A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
O2B C2B C17A 121.9(5) . . ?
O2B C2B N2B 123.7(5) . . ?
N2B C2B C17A 114.2(5) . . ?
C2B N2B H2B 114.6 . . ?
C2B N2B C19A 130.8(6) . . ?
C19A N2B H2B 114.6 . . ?
C7B N7B H7B 115.8 . . ?
C7B N7B C59A 128.3(6) . . ?
C59A N7B H7B 115.8 . . ?
C094 N5B H5B 116.1 . . ?
C5B N5B H5B 116.1 . . ?
C5B N5B C094 127.8(7) . . ?
C55A O2C H2C 109.5 . . ?
C37A N6A C41A 116.2(7) . . ?
N4A C27A C19A 115.9(6) . . ?
C23A C27A N4A 123.5(6) . . ?
C23A C27A C19A 120.4(7) . . ?
N1B C10A C18A 113.6(6) . . ?
C11A C10A N1B 126.1(6) . . ?
C11A C10A C18A 120.3(6) . . ?
C72A C71A H71A 120.6 . . ?
C70A C71A C72A 118.7(6) . . ?
C70A C71A H71A 120.6 . . ?
O2A N1A C1A 119.9(7) . . ?
O1A N1A O2A 123.3(8) . . ?
O1A N1A C1A 116.8(8) . . ?
C71A C70A H70A 119.8 . . ?
C71A C70A C69A 120.4(6) . . ?
C69A C70A H70A 119.8 . . ?
C26A C25A H25A 120.3 . . ?
C26A C25A C24A 119.5(6) . . ?
C24A C25A H25A 120.3 . . ?
O3B C3B N3B 123.4(7) . . ?
O3B C3B C26A 121.0(6) . . ?
N3B C3B C26A 115.6(5) . . ?
N3B C28A C36A 112.3(6) . . ?
N3B C28A C29A 129.0(7) . . ?
C29A C28A C36A 118.7(8) . . ?
C10A C11A H11A 120.4 . . ?
C10A C11A C12A 119.3(7) . . ?
C12A C11A H11A 120.4 . . ?
C6A C7A H7A 121.2 . . ?
C6A C7A C8A 117.5(7) . . ?
C8A C7A H7A 121.2 . . ?
N8A C58A C50A 119.8(7) . . ?
N8A C58A C54A 122.6(7) . . ?
C50A C58A C54A 117.7(6) . . ?
C48A N7A C49A 118.7(7) . . ?
C18A C14A C15A 115.4(6) . . ?
C18A C14A C13A 119.0(6) . . ?
C13A C14A C15A 125.6(6) . . ?
N4B C4B C35A 117.6(7) . . ?
O4B C4B N4B 119.8(5) . . ?
O4B C4B C35A 122.6(7) . . ?
O1C C15A C14A 116.4(6) . . ?
O1C C15A C16A 123.9(6) . . ?
C16A C15A C14A 119.6(6) . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A C14A 120.1(6) . . ?
C12A C13A H13A 120.0 . . ?
N7B C7B C57A 113.7(7) . . ?
O7B C7B N7B 123.6(6) . . ?
O7B C7B C57A 122.7(8) . . ?
N5A C35A C4B 114.9(6) . . ?
N5A C35A C34A 125.5(6) . . ?
C34A C35A C4B 119.5(7) . . ?
C6B N6B H6B 115.2 . . ?
C6B N6B C50A 129.7(6) . . ?
C50A N6B H6B 115.2 . . ?
N8B C8B C66A 119.0(7) . . ?
O8B C8B N8B 122.8(7) . . ?
O8B C8B C66A 118.1(6) . . ?
O6B C6B N6B 124.7(8) . . ?
O6B C6B C48A 122.7(8) . . ?
N6B C6B C48A 112.5(6) . . ?
C17A C16A H16A 119.8 . . ?
C15A C16A C17A 120.5(6) . . ?
C15A C16A H16A 119.8 . . ?
N4A C26A C3B 113.7(6) . . ?
C25A C26A N4A 124.4(7) . . ?
C25A C26A C3B 121.8(6) . . ?
O1B C1B N1B 125.0(5) . . ?
O1B C1B C8A 123.0(6) . . ?
N1B C1B C8A 112.0(6) . . ?
N6B C50A C58A 113.1(5) . . ?
C51A C50A C58A 119.7(8) . . ?
C51A C50A N6B 127.2(8) . . ?
C27A C23A C24A 117.3(7) . . ?
C27A C23A C22A 118.2(6) . . ?
C22A C23A C24A 124.5(7) . . ?
N9A C67A C59A 120.5(6) . . ?
N9A C67A C63A 121.9(9) . . ?
C59A C67A C63A 117.6(8) . . ?
N7B C59A C67A 115.4(6) . . ?
C60A C59A N7B 121.0(8) . . ?
C60A C59A C67A 123.6(7) . . ?
C55A C56A H56A 119.4 . . ?
C55A C56A C57A 121.3(7) . . ?
C57A C56A H56A 119.4 . . ?
N5B C094 C49A 115.3(6) . . ?
C42A C094 N5B 123.5(7) . . ?
C42A C094 C49A 121.1(7) . . ?
N2A C9A C1A 121.2(6) . . ?
N2A C9A C5A 122.0(7) . . ?
C1A C9A C5A 116.8(6) . . ?
C11A C12A H12A 118.7 . . ?
C13A C12A C11A 122.5(7) . . ?
C13A C12A H12A 118.7 . . ?
O2C C55A C56A 126.2(8) . . ?
O2C C55A C54A 116.9(6) . . ?
C56A C55A C54A 116.8(7) . . ?
C50A C51A H51A 120.1 . . ?
C50A C51A C52A 119.8(8) . . ?
C52A C51A H51A 120.1 . . ?
N2A C8A C7A 125.9(5) . . ?
N2A C8A C1B 117.7(6) . . ?
C7A C8A C1B 116.4(6) . . ?
C25A C24A C23A 119.0(6) . . ?
O1_12 C24A C25A 125.6(7) . . ?
O1_12 C24A C23A 115.4(7) . . ?
C20A C21A H21A 120.6 . . ?
C22A C21A H21A 120.6 . . ?
C22A C21A C20A 118.8(9) . . ?
N8A C57A C7B 118.0(7) . . ?
N8A C57A C56A 124.2(6) . . ?
C56A C57A C7B 117.7(7) . . ?
N5A C36A C28A 120.0(6) . . ?
N5A C36A C32A 121.2(7) . . ?
C32A C36A C28A 118.8(7) . . ?
N2B C19A C27A 115.1(6) . . ?
C20A C19A N2B 126.5(6) . . ?
C20A C19A C27A 118.4(7) . . ?
C33A C32A C36A 117.9(7) . . ?
C31A C32A C36A 117.9(8) . . ?
C31A C32A C33A 124.1(8) . . ?
C9A C1A N1A 122.1(7) . . ?
C2A C1A N1A 114.1(7) . . ?
C2A C1A C9A 123.8(6) . . ?
C68A C69A C70A 121.8(6) . . ?
C68A C69A H69A 119.1 . . ?
C70A C69A H69A 119.1 . . ?
C54A C53A H53A 120.5 . . ?
C52A C53A H53A 120.5 . . ?
C52A C53A C54A 119.0(8) . . ?
N7A C48A C6B 119.0(7) . . ?
N7A C48A C47A 121.9(8) . . ?
C47A C48A C6B 119.0(7) . . ?
C6A C5A C9A 118.1(6) . . ?
C6A C5A C4A 122.6(6) . . ?
C4A C5A C9A 119.3(7) . . ?
N4B C164 H16B 109.2 . . ?
N4B C164 H16C 109.2 . . ?
N4B C164 C37A 112.2(7) . . ?
H16B C164 H16C 107.9 . . ?
C37A C164 H16B 109.2 . . ?
C37A C164 H16C 109.2 . . ?
N9A C66A C8B 120.3(5) . . ?
N9A C66A C65A 121.9(8) . . ?
C8B C66A C65A 117.8(8) . . ?
N7A C49A C094 118.3(7) . . ?
N7A C49A C45A 123.2(7) . . ?
C45A C49A C094 118.6(7) . . ?
N6A C41A C5B 118.7(7) . . ?
N6A C41A C40A 121.8(8) . . ?
C40A C41A C5B 119.5(8) . . ?
C59A C60A H60A 121.4 . . ?
C59A C60A C61A 117.3(10) . . ?
C61A C60A H60A 121.4 . . ?
C21A C20A H20A 119.6 . . ?
C19A C20A C21A 120.7(7) . . ?
C19A C20A H20A 119.6 . . ?
Cl03 C122 Cl04 111.5(5) . . ?
Cl03 C122 Cl06 110.9(6) . . ?
Cl03 C122 H122 107.7 . . ?
Cl04 C122 H122 107.7 . . ?
Cl06 C122 Cl04 111.1(6) . . ?
Cl06 C122 H122 107.7 . . ?
C58A C54A C55A 116.2(6) . . ?
C53A C54A C58A 120.8(7) . . ?
C53A C54A C55A 123.0(7) . . ?
C1A C2A H2A 121.2 . . ?
C1A C2A C3A 117.6(7) . . ?
C3A C2A H2A 121.2 . . ?
C28A C29A H29A 119.5 . . ?
C30A C29A C28A 121.0(8) . . ?
C30A C29A H29A 119.5 . . ?
C65A C64A C63A 120.9(7) . . ?
C65A C64A O1_16 126.2(10) . . ?
O1_16 C64A C63A 112.9(9) . . ?
N5B C5B C41A 113.5(8) . . ?
O5B C5B N5B 123.8(8) . . ?
O5B C5B C41A 122.6(7) . . ?
C63A C62A H62A 119.8 . . ?
C61A C62A H62A 119.8 . . ?
C61A C62A C63A 120.4(7) . . ?
N6A C37A C164 116.3(7) . . ?
N6A C37A C38A 124.7(9) . . ?
C38A C37A C164 118.8(8) . . ?
C64A C63A C67A 116.4(8) . . ?
C64A C63A C62A 124.7(8) . . ?
C62A C63A C67A 118.9(10) . . ?
C66A C65A H65A 119.9 . . ?
C64A C65A C66A 120.2(10) . . ?
C64A C65A H65A 119.9 . . ?
C094 C42A H42A 121.4 . . ?
C094 C42A C43A 117.2(8) . . ?
C43A C42A H42A 121.4 . . ?
C5A C4A H4A 119.8 . . ?
C3A C4A C5A 120.4(6) . . ?
C3A C4A H4A 119.8 . . ?
C51A C52A H52A 118.5 . . ?
C53A C52A C51A 122.9(6) . . ?
C53A C52A H52A 118.5 . . ?
C23A C22A H22A 118.6 . . ?
C21A C22A C23A 122.7(8) . . ?
C21A C22A H22A 118.6 . . ?
C2A C3A H3A 119.2 . . ?
C4A C3A C2A 121.6(7) . . ?
C4A C3A H3A 119.2 . . ?
C34A C33A C32A 117.0(8) . . ?
O1_13 C33A C32A 114.5(9) . . ?
O1_13 C33A C34A 128.5(9) . . ?
C42A C43A H43A 118.0 . . ?
C44A C43A C42A 124.1(8) . . ?
C44A C43A H43A 118.0 . . ?
C46A C45A C49A 116.0(8) . . ?
C46A C45A C44A 125.9(8) . . ?
C44A C45A C49A 118.1(7) . . ?
C48A C47A H47A 120.5 . . ?
C46A C47A C48A 119.0(7) . . ?
C46A C47A H47A 120.5 . . ?
C29A C30A H30A 119.3 . . ?
C31A C30A C29A 121.5(8) . . ?
C31A C30A H30A 119.3 . . ?
C32A C31A H31A 119.1 . . ?
C30A C31A C32A 121.9(8) . . ?
C30A C31A H31A 119.1 . . ?
C47A C46A C45A 121.0(7) . . ?
O1_14 C46A C45A 115.2(8) . . ?
O1_14 C46A C47A 123.8(8) . . ?
C43A C44A C45A 120.7(9) . . ?
C43A C44A H44A 119.6 . . ?
C45A C44A H44A 119.6 . . ?
C37A C38A H38A 120.9 . . ?
C37A C38A C39A 118.1(8) . . ?
C39A C38A H38A 120.9 . . ?
C41A C40A H40A 120.2 . . ?
C39A C40A C41A 119.5(9) . . ?
C39A C40A H40A 120.2 . . ?
C60A C61A H61A 119.0 . . ?
C62A C61A C60A 122.1(8) . . ?
C62A C61A H61A 119.0 . . ?
Cl01 C162 H162 106.2 . . ?
Cl02 C162 Cl01 106.9(5) . . ?
Cl02 C162 H162 106.2 . . ?
Cl05 C162 Cl01 117.8(6) . . ?
Cl05 C162 Cl02 112.9(6) . . ?
Cl05 C162 H162 106.2 . . ?
C35A C34A C33A 120.7(8) . . ?
C35A C34A H34A 119.6 . . ?
C33A C34A H34A 119.6 . . ?
C38A C39A H39A 120.3 . . ?
C40A C39A C38A 119.5(8) . . ?
C40A C39A H39A 120.3 . . ?
Cl6 C3 Cl5 113.7(11) . . ?
Cl6 C3 Cl4 120.1(14) . . ?
Cl4 C3 Cl5 111.9(10) . . ?
C22E C21E O1_15 107.6(16) . . ?
C21E C22E C23F 118(2) . . ?
Cl2_8 C1CL_8 Cl1_8 110.54(9) . . ?
Cl3_8 C1CL_8 Cl2_8 110.56(9) . . ?
Cl3_8 C1CL_8 Cl1_8 110.59(9) . . ?
Cl3_9 C1CL_9 Cl1_9 110.55(9) . . ?
Cl3_9 C1CL_9 Cl2_9 110.56(9) . . ?
Cl2_9 C1CL_9 Cl1_9 110.56(9) . . ?
Cl2_10 C1CL_10 Cl1_10 110.58(9) . . ?
Cl2_10 C1CL_10 Cl3_10 110.57(9) . . ?
Cl3_10 C1CL_10 Cl1_10 110.52(9) . . ?
O1 C1_11 H1A_11 109.7 . . ?
O1 C1_11 H1B_11 109.7 . . ?
O1 C1_11 C2_11 109.7(5) . . ?
H1A_11 C1_11 H1B_11 108.2 . . ?
C2_11 C1_11 H1A_11 109.7 . . ?
C2_11 C1_11 H1B_11 109.7 . . ?
C1_11 C2_11 H2_11 108.3 . . ?
C1_11 C2_11 C3_11 108.5(5) . . ?
C1_11 C2_11 C4_11 112.7(6) . . ?
C3_11 C2_11 H2_11 108.3 . . ?
C4_11 C2_11 H2_11 108.3 . . ?
C4_11 C2_11 C3_11 110.7(7) . . ?
C2_11 C3_11 H3A_11 109.5 . . ?
C2_11 C3_11 H3B_11 109.5 . . ?
C2_11 C3_11 H3C_11 109.5 . . ?
H3A_11 C3_11 H3B_11 109.5 . . ?
H3A_11 C3_11 H3C_11 109.5 . . ?
H3B_11 C3_11 H3C_11 109.5 . . ?
C2_11 C4_11 H4A_11 109.5 . . ?
C2_11 C4_11 H4B_11 109.5 . . ?
C2_11 C4_11 H4C_11 109.5 . . ?
H4A_11 C4_11 H4B_11 109.5 . . ?
H4A_11 C4_11 H4C_11 109.5 . . ?
H4B_11 C4_11 H4C_11 109.5 . . ?
C24A O1_12 C1_12 118.7(6) . . ?
O1_12 C1_12 C2_12 109.0(5) . . ?
C3_12 C2_12 C1_12 110.8(6) . . ?
C3_12 C2_12 C4_12 112.1(7) . . ?
C4_12 C2_12 C1_12 108.6(7) . . ?
C33A O1_13 C1_13 118.2(8) . . ?
O1_13 C1_13 C2_13 111.4(8) . . ?
C3_13 C2_13 C1_13 110.2(11) . . ?
C4_13 C2_13 C1_13 109.2(12) . . ?
C4_13 C2_13 C3_13 111.1(9) . . ?
C46A O1_14 C1_14 123.3(7) . . ?
O1_14 C1_14 C2_14 110.7(8) . . ?
C3_14 C2_14 C1_14 114.8(10) . . ?
C4_14 C2_14 C1_14 109.8(11) . . ?
C4_14 C2_14 C3_14 110.3(9) . . ?
C73A O1_15 C21E 119.5(8) . . ?
C73A O1_15 C1_15 121.5(5) . . ?
O1_15 C1_15 C2_15 108.7(6) . . ?
C1_15 C2_15 C3_15 109.8(10) . . ?
C4_15 C2_15 C1_15 106.4(10) . . ?
C4_15 C2_15 C3_15 115.3(9) . . ?
C64A O1_16 C1_16 117.4(8) . . ?
O1_16 C1_16 C2_16 111.7(7) . . ?
C3_16 C2_16 C1_16 108.6(12) . . ?
C4_16 C2_16 C1_16 115.8(14) . . ?
C4_16 C2_16 C3_16 115.6(11) . . ?
C78A O1_17 C1_17 118.0(4) . . ?
O1_17 C1_17 H1A_17 109.2 . . ?
O1_17 C1_17 H1B_17 109.2 . . ?
O1_17 C1_17 C2_17 112.1(4) . . ?
H1A_17 C1_17 H1B_17 107.9 . . ?
C2_17 C1_17 H1A_17 109.2 . . ?
C2_17 C1_17 H1B_17 109.2 . . ?
C1_17 C2_17 H2_17 108.9 . . ?
C3_17 C2_17 C1_17 108.6(6) . . ?
C3_17 C2_17 H2_17 108.9 . . ?
C3_17 C2_17 C4_17 113.0(5) . . ?
C4_17 C2_17 C1_17 108.6(4) . . ?
C4_17 C2_17 H2_17 108.9 . . ?
C2_17 C3_17 H3A_17 109.5 . . ?
C2_17 C3_17 H3B_17 109.5 . . ?
C2_17 C3_17 H3C_17 109.5 . . ?
H3A_17 C3_17 H3B_17 109.5 . . ?
H3A_17 C3_17 H3C_17 109.5 . . ?
H3B_17 C3_17 H3C_17 109.5 . . ?
C2_17 C4_17 H4A_17 109.5 . . ?
C2_17 C4_17 H4B_17 109.5 . . ?
C2_17 C4_17 H4C_17 109.5 . . ?
H4A_17 C4_17 H4B_17 109.5 . . ?
H4A_17 C4_17 H4C_17 109.5 . . ?
H4B_17 C4_17 H4C_17 109.5 . . ?

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
O9B C9B C75A N10A 163.7(5) . . . . ?
O9B C9B C75A C74A -23.8(8) . . . . ?
O10B C10B C77A C79A 5.2(8) . . . . ?
O10B C10B C77A C78A 179.1(6) . . . . ?
O1 C6A C7A C8A 175.7(6) . . . . ?
O1 C6A C5A C9A -178.9(6) . . . . ?
O1 C6A C5A C4A 1.6(9) . . . . ?
O1 C1_11 C2_11 C3_11 178.6(6) . . . . ?
O1 C1_11 C2_11 C4_11 55.8(8) . . . . ?
N9B N10B C10B O10B -5.5(7) . . . . ?
N9B N10B C10B C77A 172.1(5) . . . . ?
N9B C9B C75A N10A -16.3(7) . . . . ?
N9B C9B C75A C74A 156.2(5) . . . . ?
N10B N9B C9B O9B 4.0(8) . . . . ?
N10B N9B C9B C75A -176.0(5) . . . . ?
N10B C10B C77A C79A -172.4(5) . . . . ?
N10B C10B C77A C78A 1.6(9) . . . . ?
C9B N9B N10B C10B -173.1(5) . . . . ?
C9B C75A N10A C76A 175.8(5) . . . . ?
C9B C75A C74A C73A -175.7(6) . . . . ?
O3B C3B C26A N4A 166.2(5) . . . . ?
O3B C3B C26A C25A -15.6(9) . . . . ?
O1B C1B C8A N2A 164.5(6) . . . . ?
O1B C1B C8A C7A -14.0(9) . . . . ?
C10B C77A C79A C78A 171.2(6) . . . 3_655 ?
C10B C77A C78A C79A -172.4(6) . . . 3_655 ?
C10B C77A C78A O1_17 10.1(10) . . . . ?
C75A N10A C76A C68A -179.8(5) . . . . ?
C75A N10A C76A C72A -0.4(7) . . . . ?
O1C C15A C16A C17A 178.0(6) . . . . ?
C77A C78A O1_17 C1_17 169.8(6) . . . . ?
N3A C17A C2B O2B 166.7(5) . . . . ?
N3A C17A C2B N2B -18.0(8) . . . . ?
N3A C17A C16A C15A 1.7(9) . . . . ?
N3A C18A C10A N1B -5.8(8) . . . . ?
N3A C18A C10A C11A 172.6(6) . . . . ?
N3A C18A C14A C15A 4.1(8) . . . . ?
N3A C18A C14A C13A -175.1(6) . . . . ?
N3B C3B C26A N4A -15.9(7) . . . . ?
N3B C3B C26A C25A 162.3(6) . . . . ?
N3B C28A C36A N5A -5.7(7) . . . . ?
N3B C28A C36A C32A 174.1(5) . . . . ?
N3B C28A C29A C30A -173.4(7) . . . . ?
O2B C2B N2B C19A -9.4(10) . . . . ?
N10A C75A C74A C73A -4.1(9) . . . . ?
N5A C35A C34A C33A 1.8(11) . . . . ?
N5A C36A C32A C33A 3.7(9) . . . . ?
N5A C36A C32A C31A 179.8(6) . . . . ?
N1B C10A C11A C12A -176.7(6) . . . . ?
N1B C1B C8A N2A -13.9(8) . . . . ?
N1B C1B C8A C7A 167.6(6) . . . . ?
O6B C6B C48A N7A 165.8(6) . . . . ?
O6B C6B C48A C47A -15.9(8) . . . . ?
N4B C4B C35A N5A -7.2(9) . . . . ?
N4B C4B C35A C34A 172.4(7) . . . . ?
N4B C164 C37A N6A -22.8(9) . . . . ?
N4B C164 C37A C38A 162.2(7) . . . . ?
C79A C77A C78A C79A 1.4(8) . . . 3_655 ?
C79A C77A C78A O1_17 -176.1(6) . . . . ?
C79A C78A O1_17 C1_17 -7.5(9) 3_655 . . . ?
C68A N8B C8B O8B 2.6(9) . . . . ?
C68A N8B C8B C66A 179.8(5) . . . . ?
C73A C72A C76A N10A -2.4(8) . . . . ?
C73A C72A C76A C68A 177.0(5) . . . . ?
C73A C72A C71A C70A -177.3(6) . . . . ?
C73A O1_15 C1_15 C2_15 -177.2(8) . . . . ?
N4A C27A C23A C24A 0.8(9) . . . . ?
N4A C27A C23A C22A -178.5(6) . . . . ?
N4A C27A C19A N2B -2.5(8) . . . . ?
N4A C27A C19A C20A 177.2(5) . . . . ?
N8B C68A C76A N10A -3.0(7) . . . . ?
N8B C68A C76A C72A 177.6(5) . . . . ?
N8B C68A C69A C70A -176.5(5) . . . . ?
N8B C8B C66A N9A 0.0(8) . . . . ?
N8B C8B C66A C65A 177.9(5) . . . . ?
N8A C58A C50A N6B -5.4(8) . . . . ?
N8A C58A C50A C51A 176.6(6) . . . . ?
N8A C58A C54A C55A 2.6(9) . . . . ?
N8A C58A C54A C53A -177.6(6) . . . . ?
C17A N3A C18A C10A -178.2(5) . . . . ?
C17A N3A C18A C14A -1.0(8) . . . . ?
C17A C2B N2B C19A 175.4(6) . . . . ?
N2A C9A C1A N1A -4.9(11) . . . . ?
N2A C9A C1A C2A 177.5(6) . . . . ?
N2A C9A C5A C6A 3.2(10) . . . . ?
N2A C9A C5A C4A -177.3(6) . . . . ?
C6A O1 C1_11 C2_11 178.8(6) . . . . ?
C6A C7A C8A N2A 4.0(10) . . . . ?
C6A C7A C8A C1B -177.6(6) . . . . ?
C6A C5A C4A C3A -177.1(6) . . . . ?
N9A C67A C59A N7B -5.3(9) . . . . ?
N9A C67A C59A C60A 176.1(6) . . . . ?
N9A C67A C63A C64A 4.4(10) . . . . ?
N9A C67A C63A C62A -177.5(7) . . . . ?
N9A C66A C65A C64A -1.0(10) . . . . ?
C78A C77A C79A C78A -3.4(9) . . . 3_655 ?
C78A O1_17 C1_17 C2_17 -171.8(6) . . . . ?
O4B C4B C35A N5A 173.6(6) . . . . ?
O4B C4B C35A C34A -6.9(11) . . . . ?
C18A N3A C17A C2B 176.8(5) . . . . ?
C18A N3A C17A C16A -2.1(8) . . . . ?
C18A C10A C11A C12A 5.0(9) . . . . ?
C18A C14A C15A O1C 179.1(5) . . . . ?
C18A C14A C15A C16A -4.4(8) . . . . ?
C18A C14A C13A C12A 0.2(9) . . . . ?
C72A C73A C74A C75A 0.9(8) . . . . ?
C72A C73A O1_15 C21E -172.6(13) . . . . ?
C72A C73A O1_15 C1_15 163.8(9) . . . . ?
C72A C71A C70A C69A 2.3(9) . . . . ?
C76A C68A N8B C8B 163.1(5) . . . . ?
C76A C68A C69A C70A 2.6(8) . . . . ?
C76A C72A C71A C70A -1.4(8) . . . . ?
C74A C75A N10A C76A 3.8(8) . . . . ?
C74A C73A C72A C76A 2.0(8) . . . . ?
C74A C73A C72A C71A 178.1(5) . . . . ?
C74A C73A O1_15 C21E 9.7(15) . . . . ?
C74A C73A O1_15 C1_15 -14.0(11) . . . . ?
C2B C17A C16A C15A -177.1(6) . . . . ?
C2B N2B C19A C27A 176.1(6) . . . . ?
C2B N2B C19A C20A -3.6(11) . . . . ?
N2B C19A C20A C21A -178.2(7) . . . . ?
O8B C8B C66A N9A 177.3(5) . . . . ?
O8B C8B C66A C65A -4.8(8) . . . . ?
N7B C7B C57A N8A -17.9(8) . . . . ?
N7B C7B C57A C56A 164.7(5) . . . . ?
N7B C59A C60A C61A -176.9(6) . . . . ?
N5B C094 C49A N7A -7.8(8) . . . . ?
N5B C094 C49A C45A 172.9(6) . . . . ?
N5B C094 C42A C43A -176.2(6) . . . . ?
O2C C55A C54A C58A 177.9(5) . . . . ?
O2C C55A C54A C53A -1.9(9) . . . . ?
N6A C41A C5B N5B -8.7(10) . . . . ?
N6A C41A C5B O5B 171.1(7) . . . . ?
N6A C41A C40A C39A 4.9(11) . . . . ?
N6A C37A C38A C39A 0.3(11) . . . . ?
O2A N1A C1A C9A 7.5(14) . . . . ?
O2A N1A C1A C2A -174.8(9) . . . . ?
C27A N4A C26A C25A -1.1(8) . . . . ?
C27A N4A C26A C3B 177.1(5) . . . . ?
C27A C23A C24A C25A -0.7(9) . . . . ?
C27A C23A C24A O1_12 -179.8(6) . . . . ?
C27A C23A C22A C21A -0.3(10) . . . . ?
C27A C19A C20A C21A 2.1(10) . . . . ?
C10A N1B C1B O1B -0.3(10) . . . . ?
C10A N1B C1B C8A 178.0(5) . . . . ?
C10A C18A C14A C15A -178.7(5) . . . . ?
C10A C18A C14A C13A 2.1(8) . . . . ?
C10A C11A C12A C13A -2.7(10) . . . . ?
C71A C72A C76A N10A -178.3(5) . . . . ?
C71A C72A C76A C68A 1.1(8) . . . . ?
C71A C70A C69A C68A -3.0(9) . . . . ?
N1A C1A C2A C3A 178.7(7) . . . . ?
C25A C24A O1_12 C1_12 -0.3(9) . . . . ?
C3B N3B C28A C36A -177.9(5) . . . . ?
C3B N3B C28A C29A -0.4(10) . . . . ?
O7B C7B C57A N8A 163.9(6) . . . . ?
O7B C7B C57A C56A -13.4(9) . . . . ?
C28A N3B C3B O3B -10.1(9) . . . . ?
C28A N3B C3B C26A 172.0(5) . . . . ?
C28A C36A C32A C33A -176.1(6) . . . . ?
C28A C36A C32A C31A 0.0(9) . . . . ?
C28A C29A C30A C31A -0.6(11) . . . . ?
C7A C6A C5A C9A 1.5(10) . . . . ?
C7A C6A C5A C4A -178.0(6) . . . . ?
C58A N8A C57A C7B -179.2(6) . . . . ?
C58A N8A C57A C56A -2.0(9) . . . . ?
C58A C50A C51A C52A 2.3(9) . . . . ?
N7A C48A C47A C46A 4.0(9) . . . . ?
N7A C49A C45A C46A 3.8(9) . . . . ?
N7A C49A C45A C44A -175.2(6) . . . . ?
C14A C18A C10A N1B 176.8(5) . . . . ?
C14A C18A C10A C11A -4.8(9) . . . . ?
C14A C15A C16A C17A 1.8(10) . . . . ?
C14A C13A C12A C11A 0.0(10) . . . . ?
C4B N4B C164 C37A -179.9(7) . . . . ?
C4B C35A C34A C33A -177.7(7) . . . . ?
C15A C14A C13A C12A -179.0(6) . . . . ?
C13A C14A C15A O1C -1.7(9) . . . . ?
C13A C14A C15A C16A 174.8(6) . . . . ?
C7B N7B C59A C67A 172.0(6) . . . . ?
C7B N7B C59A C60A -9.4(10) . . . . ?
C35A N5A C36A C28A 178.9(5) . . . . ?
C35A N5A C36A C32A -0.8(8) . . . . ?
N6B C6B C48A N7A -17.0(8) . . . . ?
N6B C6B C48A C47A 161.2(6) . . . . ?
N6B C50A C51A C52A -175.4(6) . . . . ?
C8B C66A C65A C64A -178.9(6) . . . . ?
C6B N6B C50A C58A 179.1(6) . . . . ?
C6B N6B C50A C51A -3.1(10) . . . . ?
C6B C48A C47A C46A -174.2(6) . . . . ?
C16A C17A C2B O2B -14.4(9) . . . . ?
C16A C17A C2B N2B 160.9(6) . . . . ?
C26A N4A C27A C23A 0.1(8) . . . . ?
C26A N4A C27A C19A 174.7(5) . . . . ?
C26A C25A C24A C23A -0.2(9) . . . . ?
C26A C25A C24A O1_12 178.8(6) . . . . ?
C1B N1B C10A C18A 179.8(6) . . . . ?
C1B N1B C10A C11A 1.5(10) . . . . ?
C50A C58A C54A C55A -177.6(6) . . . . ?
C50A C58A C54A C53A 2.2(8) . . . . ?
C50A N6B C6B O6B -4.6(10) . . . . ?
C50A N6B C6B C48A 178.3(6) . . . . ?
C50A C51A C52A C53A -0.3(10) . . . . ?
C23A C27A C19A N2B 172.3(5) . . . . ?
C23A C27A C19A C20A -7.9(9) . . . . ?
C23A C24A O1_12 C1_12 178.8(6) . . . . ?
C67A N9A C66A C8B 179.9(5) . . . . ?
C67A N9A C66A C65A 2.1(8) . . . . ?
C67A C59A C60A C61A 1.6(10) . . . . ?
C59A N7B C7B O7B -2.4(10) . . . . ?
C59A N7B C7B C57A 179.4(6) . . . . ?
C59A C67A C63A C64A -176.7(7) . . . . ?
C59A C67A C63A C62A 1.4(10) . . . . ?
C59A C60A C61A C62A 0.9(12) . . . . ?
C56A C55A C54A C58A -2.3(9) . . . . ?
C56A C55A C54A C53A 177.9(6) . . . . ?
C094 N5B C5B O5B -2.1(11) . . . . ?
C094 N5B C5B C41A 177.7(6) . . . . ?
C094 C49A C45A C46A -176.9(6) . . . . ?
C094 C49A C45A C44A 4.0(9) . . . . ?
C094 C42A C43A C44A 3.3(10) . . . . ?
C9A N2A C8A C7A 0.5(10) . . . . ?
C9A N2A C8A C1B -177.8(6) . . . . ?
C9A C1A C2A C3A -3.6(10) . . . . ?
C9A C5A C4A C3A 3.4(9) . . . . ?
C55A C56A C57A N8A 2.2(10) . . . . ?
C55A C56A C57A C7B 179.4(6) . . . . ?
C8A N2A C9A C1A 177.1(6) . . . . ?
C8A N2A C9A C5A -4.1(9) . . . . ?
C24A C25A C26A N4A 1.2(10) . . . . ?
C24A C25A C26A C3B -176.8(6) . . . . ?
C24A C23A C22A C21A -179.5(7) . . . . ?
C24A O1_12 C1_12 C2_12 -166.2(6) . . . . ?
C57A N8A C58A C50A 179.8(6) . . . . ?
C57A N8A C58A C54A -0.5(9) . . . . ?
C57A C56A C55A O2C 179.9(6) . . . . ?
C57A C56A C55A C54A 0.1(9) . . . . ?
C36A N5A C35A C4B 177.5(6) . . . . ?
C36A N5A C35A C34A -2.0(8) . . . . ?
C36A C28A C29A C30A 4.0(9) . . . . ?
C36A C32A C33A C34A -3.8(9) . . . . ?
C36A C32A C33A O1_13 175.4(6) . . . . ?
C36A C32A C31A C30A 3.4(11) . . . . ?
C19A C27A C23A C24A -173.6(6) . . . . ?
C19A C27A C23A C22A 7.1(9) . . . . ?
C32A C33A C34A C35A 1.3(11) . . . . ?
C32A C33A O1_13 C1_13 -174.8(8) . . . . ?
C1A C9A C5A C6A -177.9(6) . . . . ?
C1A C9A C5A C4A 1.6(9) . . . . ?
C1A C2A C3A C4A 8.8(10) . . . . ?
C69A C68A N8B C8B -17.8(8) . . . . ?
C69A C68A C76A N10A 177.8(5) . . . . ?
C69A C68A C76A C72A -1.6(7) . . . . ?
C48A N7A C49A C094 179.3(6) . . . . ?
C48A N7A C49A C45A -1.5(9) . . . . ?
C48A C47A C46A C45A -1.4(9) . . . . ?
C48A C47A C46A O1_14 176.6(6) . . . . ?
C5A C6A C7A C8A -4.8(9) . . . . ?
C5A C9A C1A N1A 176.2(7) . . . . ?
C5A C9A C1A C2A -1.4(10) . . . . ?
C5A C4A C3A C2A -8.8(10) . . . . ?
C164 N4B C4B O4B 0.7(11) . . . . ?
C164 N4B C4B C35A -178.6(6) . . . . ?
C164 C37A C38A C39A 174.9(7) . . . . ?
C66A N9A C67A C59A 177.3(6) . . . . ?
C66A N9A C67A C63A -3.9(9) . . . . ?
C49A N7A C48A C6B 175.7(5) . . . . ?
C49A N7A C48A C47A -2.4(8) . . . . ?
C49A C094 C42A C43A 0.8(9) . . . . ?
C49A C45A C46A C47A -2.2(9) . . . . ?
C49A C45A C46A O1_14 179.7(6) . . . . ?
C49A C45A C44A C43A -0.2(11) . . . . ?
C41A N6A C37A C164 -176.6(6) . . . . ?
C41A N6A C37A C38A -1.9(11) . . . . ?
C41A C40A C39A C38A -6.4(11) . . . . ?
C20A C21A C22A C23A -5.5(11) . . . . ?
C54A C58A C50A N6B 174.8(5) . . . . ?
C54A C58A C50A C51A -3.1(9) . . . . ?
C54A C53A C52A C51A -0.7(10) . . . . ?
C29A C28A C36A N5A 176.6(6) . . . . ?
C29A C28A C36A C32A -3.6(8) . . . . ?
C29A C30A C31A C32A -3.3(12) . . . . ?
C64A O1_16 C1_16 C2_16 173.4(9) . . . . ?
C5B N5B C094 C49A 180.0(6) . . . . ?
C5B N5B C094 C42A -2.8(10) . . . . ?
C5B C41A C40A C39A -177.5(7) . . . . ?
C37A N6A C41A C5B -178.3(7) . . . . ?
C37A N6A C41A C40A -0.7(10) . . . . ?
C37A C38A C39A C40A 3.9(11) . . . . ?
C63A C67A C59A N7B 175.8(6) . . . . ?
C63A C67A C59A C60A -2.8(10) . . . . ?
C63A C64A C65A C66A 1.7(11) . . . . ?
C63A C64A O1_16 C1_16 -166.5(8) . . . . ?
C63A C62A C61A C60A -2.2(14) . . . . ?
C65A C64A C63A C67A -3.3(11) . . . . ?
C65A C64A C63A C62A 178.7(8) . . . . ?
C65A C64A O1_16 C1_16 12.8(12) . . . . ?
C42A C094 C49A N7A 175.0(6) . . . . ?
C42A C094 C49A C45A -4.3(9) . . . . ?
C42A C43A C44A C45A -3.6(12) . . . . ?
C52A C53A C54A C58A -0.3(9) . . . . ?
C52A C53A C54A C55A 179.5(6) . . . . ?
C22A C23A C24A C25A 178.5(6) . . . . ?
C22A C23A C24A O1_12 -0.6(9) . . . . ?
C22A C21A C20A C19A 4.5(11) . . . . ?
C33A C32A C31A C30A 179.3(7) . . . . ?
C33A O1_13 C1_13 C2_13 173.3(9) . . . . ?
C45A C46A O1_14 C1_14 -175.1(8) . . . . ?
C47A C46A O1_14 C1_14 6.8(11) . . . . ?
C31A C32A C33A C34A -179.7(7) . . . . ?
C31A C32A C33A O1_13 -0.5(10) . . . . ?
C46A C45A C44A C43A -179.1(7) . . . . ?
C46A O1_14 C1_14 C2_14 -177.4(7) . . . . ?
O1A N1A C1A C9A -172.9(8) . . . . ?
O1A N1A C1A C2A 4.9(12) . . . . ?
C44A C45A C46A C47A 176.8(7) . . . . ?
C44A C45A C46A O1_14 -1.4(10) . . . . ?
C40A C41A C5B N5B 173.6(6) . . . . ?
C40A C41A C5B O5B -6.6(11) . . . . ?
C61A C62A C63A C67A 1.0(12) . . . . ?
C61A C62A C63A C64A 178.9(8) . . . . ?
C34A C33A O1_13 C1_13 4.3(12) . . . . ?
C22E C21E O1_15 C73A -176.7(14) . . . . ?
C1_11 O1 C6A C7A -1.0(9) . . . . ?
C1_11 O1 C6A C5A 179.4(6) . . . . ?
O1_12 C1_12 C2_12 C3_12 61.2(8) . . . . ?
O1_12 C1_12 C2_12 C4_12 -175.3(7) . . . . ?
O1_13 C33A C34A C35A -177.8(7) . . . . ?
O1_13 C1_13 C2_13 C3_13 -52.5(14) . . . . ?
O1_13 C1_13 C2_13 C4_13 -174.8(11) . . . . ?
O1_14 C1_14 C2_14 C3_14 -53.3(14) . . . . ?
O1_14 C1_14 C2_14 C4_14 71.6(12) . . . . ?
O1_15 C73A C72A C76A -176.0(5) . . . . ?
O1_15 C73A C72A C71A 0.1(8) . . . . ?
O1_15 C73A C74A C75A 178.7(6) . . . . ?
O1_15 C21E C22E C23F 42(3) . . . . ?
O1_15 C1_15 C2_15 C3_15 -58.5(14) . . . . ?
O1_15 C1_15 C2_15 C4_15 176.1(11) . . . . ?
O1_16 C64A C63A C67A 176.0(6) . . . . ?
O1_16 C64A C63A C62A -2.0(11) . . . . ?
O1_16 C64A C65A C66A -177.5(7) . . . . ?
O1_16 C1_16 C2_16 C3_16 -53.4(14) . . . . ?
O1_16 C1_16 C2_16 C4_16 174.6(14) . . . . ?
O1_17 C1_17 C2_17 C3_17 -64.7(8) . . . . ?
O1_17 C1_17 C2_17 C4_17 172.1(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.368 0.250 1118.5 277.1 ?
2 0.000 0.632 0.750 1118.5 275.1 ?
3 0.500 -0.132 0.250 1118.5 274.9 ?
4 0.500 0.132 0.750 1118.5 277.4 ?
5 0.159 0.370 0.013 22.8 3.1 ?
6 0.159 0.630 0.513 22.8 3.1 ?
7 0.341 0.130 0.513 22.8 3.0 ?
8 0.341 0.870 0.013 22.8 3.1 ?
9 0.659 0.130 0.987 22.8 3.1 ?
10 0.659 0.870 0.487 22.8 3.1 ?
11 0.841 0.370 0.487 22.8 3.0 ?
12 0.841 0.630 0.987 22.8 3.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
