#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:42:33 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281584 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/90/7159079.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7159079
loop_
_publ_author_name
'Menke, Friedericke S.'
'Mazzier, Daniela'
'Wicher, Barbara'
'Allmendinger, Lars'
'Kauffmann, Brice'
'Maurizot, Victor'
'Huc, Ivan'
_publ_section_title
;
 Molecular torsion springs: alteration of helix curvature in frustrated
 tertiary folds.
;
_journal_issue                   6
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1275
_journal_page_last               1283
_journal_paper_doi               10.1039/d2ob02109a
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C254 H258 N40 O42, 8(C H Cl3)'
_chemical_formula_sum            'C262 H266 Cl24 N40 O42'
_chemical_formula_weight         5497.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-01
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-20 deposited with the CCDC.	2023-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                105.871(3)
_cell_angle_beta                 95.140(3)
_cell_angle_gamma                114.061(3)
_cell_formula_units_Z            1
_cell_length_a                   18.2180(6)
_cell_length_b                   18.4206(6)
_cell_length_c                   29.4522(10)
_cell_measurement_reflns_used    33179
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      60.9410
_cell_measurement_theta_min      2.7010
_cell_volume                     8450.4(6)
_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)'
_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_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_source                   'Sealed Tube'
_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_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.080
_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
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.106
_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_restrained_S_all      1.814
_refine_ls_R_factor_all          0.1777
_refine_ls_R_factor_gt           0.1624
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16731
_reflns_number_total             23289
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob02109a2.cif
_cod_data_source_block           DM20
_cod_depositor_comments
'Adding full bibliography for 7159079--7159080.cif.'
_cod_original_cell_volume        8450.4(5)
_cod_database_code               7159079
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.935
_shelx_estimated_absorpt_t_min   0.658
_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)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . . .
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'
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_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_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) . . . . ?
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 ?
