#------------------------------------------------------------------------------
#$Date: 2023-05-05 02:36:45 +0200 (Fri 05 de May de 2023) $
#$Revision: 283126 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/15/7131517.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_7131517
loop_
_publ_author_name
'Galan, Albano'
'Lulic, Kristijan'
'Wang, Jingqi'
'Wicher, Barbara'
'Huc, Ivan'
'Duhamel, Jean'
'Maurizot, Victor'
_publ_section_title
;
 Coaxial assembly of helical aromatic foldamers by metal coordination.
;
_journal_issue                   35
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5253
_journal_page_last               5256
_journal_paper_doi               10.1039/d3cc00866e
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety
'C225 H227 Cl3 N32 Na2 O40, 3(C H Cl3) [+solvent]'
_chemical_formula_sum            'C228 H230 Cl12 N32 Na2 O40'
_chemical_formula_weight         4529.81
_chemical_properties_physical    Air-sensitive,Light-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-03-25
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-03-31 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.137(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   44.863(14)
_cell_length_b                   19.062(5)
_cell_length_c                   28.749(9)
_cell_measurement_reflns_used    8286
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      60.7
_cell_measurement_theta_min      18.9
_cell_volume                     23617(12)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b43, Rigaku 2015'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b43, Rigaku 2015'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b43, Rigaku 2015'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1260
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            90366
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        50.438
_diffrn_reflns_theta_max         50.438
_diffrn_reflns_theta_min         2.535
_exptl_absorpt_coefficient_mu    1.956
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 2.1 b43 (Rigaku, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             9472
_exptl_crystal_recrystallization_method
'diffusion of n-hexane to a filtered solution of the complex in chloroform'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.673
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1888
_refine_ls_number_reflns         23448
_refine_ls_number_restraints     358
_refine_ls_restrained_S_all      1.664
_refine_ls_R_factor_all          0.2416
_refine_ls_R_factor_gt           0.1931
_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          0.4720
_refine_ls_wR_factor_ref         0.5113
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13209
_reflns_number_total             23448
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00866e2.cif
_cod_data_source_block           q8_na_q8
_cod_depositor_comments
'Adding full bibliography for 7131515--7131517.cif.'
_cod_database_code               7131517
_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   0.944
_shelx_estimated_absorpt_t_min   0.696
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(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
 C1_7-C2_7
 C1_8-C2_8
 C1_9-C2_9
 C1_10-C2_10
 C1_11-C2_11
 C1_12-C2_12
 C1_13-C2_13
 C1_14-C2_14
 C1_15-C2_15
 C1_16-C2_16
 1.51 with sigma of 0.001
 C2_1-C3_1 = C2_1-C4_1
 C2_2-C3_2 = C2_2-C4_2
 C2_3-C3_3 = C2_3-C4_3
 C2_4-C3_4 = C2_4-C4_4
 C2_5-C3_5 = C2_5-C4_5
 C2_6-C3_6 = C2_6-C4_6
 C2_7-C3_7 = C2_7-C4_7
 C2_8-C3_8 = C2_8-C4_8
 C2_9-C3_9 = C2_9-C4_9
 C2_10-C3_10 = C2_10-C4_10
 C2_11-C3_11 = C2_11-C4_11
 C2_12-C3_12 = C2_12-C4_12
 C2_13-C3_13 = C2_13-C4_13
 C2_14-C3_14 = C2_14-C4_14
 C2_15-C3_15 = C2_15-C4_15
 C2_16-C3_16 = C2_16-C4_16
 1.51 with sigma of 0.001
 C3_1-C4_1
 C3_2-C4_2
 C3_3-C4_3
 C3_4-C4_4
 C3_5-C4_5
 C3_6-C4_6
 C3_7-C4_7
 C3_8-C4_8
 C3_9-C4_9
 C3_10-C4_10
 C3_11-C4_11
 C3_12-C4_12
 C3_13-C4_13
 C3_14-C4_14
 C3_15-C4_15
 C3_16-C4_16
 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
 O1_7-C1_7
 O1_8-C1_8
 O1_9-C1_9
 O1_10-C1_10
 O1_11-C1_11
 O1_12-C1_12
 O1_13-C1_13
 O1_14-C1_14
 O1_15-C1_15
 O1_16-C1_16
 1.41 with sigma of 0.01
 C211_11-C1_11
 1.51 with sigma of 0.02
 C211_11-C411_11
 1.51 with sigma of 0.02
 C311_11-C211_11
 1.51 with sigma of 0.02
 C311_11-C411_11
 2.5 with sigma of 0.02
3. Rigid bond restraints
 N5C, C20C, O4C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N11A, C50A, O7A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N13A, C60A, O8A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C75A, C79A, N16A, C78A, C77A, C76A, C74A, C73A, C72A, C71A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2A, N2A, C7A, C9A, C4A, C5A, C6A, C3A, C8A, C1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C59C, C56C, C58C, C52C, C54C, C53C, C57C, C55C, N12C, C51C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C25A, C27A, N6A, C23A, C21A, C22A, C28A, C29A, C26A, C24A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C39C, C36C, C38C, C32C, C34C, C33C, C37C, C35C, N8C, C31C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C33A, C31A, C39A, C34A, C32A, C35A, N8A, C38A, C37A, C36A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C49A, C41A, C43A, C46A, C48A, C47A, C42A, N10A, C44A, C45A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C72C, C71C, C73C, C79C, C74C, C75C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C69A, C61A, C63A, C66A, C68A, C67A, C62A, N14A, C64A, C65A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N3C, C10C, O3C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C25C, N6C, C26C, C21C, C23C, C22C, C27C, C24C, C0AA, C29C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C17A, C11A, C13A, N4A, C15A, C19A, C14A, C16A, C12A, C18A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uiso(O1_12) = Uiso(C2_12) = Uiso(C1_12) = Uiso(C4_12) = Uiso(C3_12)
Uanis(N12A) = Uanis(C58A) = Uanis(C57A) = Uanis(C56A) = Uanis(C55A) =
Uanis(C59A) = Uanis(C51A) = Uanis(C52A) = Uanis(C53A) = Uanis(C54A)
Uanis(N4C) = Uanis(C19C) = Uanis(C11C) = Uanis(C12C) = Uanis(C13C) =
Uanis(C14C) = Uanis(C15C) = Uanis(C16C) = Uanis(C17C) = Uanis(C18C)
Uiso(O1_13) = Uiso(C1_13) = Uiso(C2_13) = Uiso(C3_13) = Uiso(C4_13)
Uiso(C1_2) = Uiso(O1_2) = Uiso(C2_2) = Uiso(C3_2) = Uiso(C4_2)
Uanis(N1A) = Uanis(O1A) = Uanis(O2A)
5. Others
 Sof(C311)=Sof(C211)=Sof(C411)=1-FVAR(1)
 Sof(C2)=Sof(C4)=Sof(C3)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C7A(H7A), C2A(H2A), C3A(H3A), C4A(H4A), N3A(H3AA), C17A(H17A), C12A(H12A),
 C13A(H13A), C14A(H14A), N5A(H5A), C27A(H27A), C22A(H22A), C23A(H23A),
 C24A(H24A), N7A(H7AA), C37A(H37A), C32A(H32A), C33A(H33A), C34A(H34A),
 N9A(H9A), C47A(H47A), C42A(H42A), C43A(H43A), C44A(H44A), N11A(H11A),
 C57A(H57A), C52A(H52A), C53A(H53A), C54A(H54A), N13A(H13B), C67A(H67A),
 C62A(H62A), C63A(H63A), C64A(H64A), N15A(H15A), C77A(H77A), C72A(H72A),
 C73A(H73A), C74A(H74A), C2C(H2C), C3C(H3C), C4C(H4C), C7C(H7C), C12C(H12C),
 C13C(H13C), C14C(H14C), C17C(H17C), C22C(H22C), C23C(H23C), C24C(H24C),
 C26C(H26C), C32C(H32C), C33C(H33C), C34C(H34C), C37C(H37C), C42C(H42C),
 C43C(H43C), C44C(H44C), C47C(H47C), C52C(H52C), C53C(H53C), C54C(H54C),
 C57C(H57C), C62C(H62C), C63C(H63C), C64C(H64C), C67C(H67C), C72C(H72C),
 C73C(H73C), C74C(H74C), C77C(H77C), N3C(H3CA), N5C(H5C), N7C(H7CA), N9C(H9C),
 N11C(H11C), N13C(H13D), N15C(H15C)
6.b Naphthalene refined as free rotating group:
 N2A(C8A,C7A,C6A,C5A,C9A,C1A,C2A,C3A,C4A), N4A(C18A,C17A,C16A,C15A,C19A,C11A,
 C12A,C13A,C14A), N6A(C28A,C27A,C26A,C25A,C29A,C21A,C22A,C23A,C24A), N8A(C38A,
 C37A,C36A,C35A,C39A,C31A,C32A,C33A,C34A), N10A(C48A,C47A,C46A,C45A,C49A,C41A,
 C42A,C43A,C44A), N12A(C58A,C57A,C56A,C55A,C59A,C51A,C52A,C53A,C54A), N14A(C68A,
 C67A,C66A,C65A,C69A,C61A,C62A,C63A,C64A), N16A(C78A,C77A,C76A,C75A,C79A,C71A,
 C72A,C73A,C74A), C1C(C2C,C3C,C4C,C5C,C9C,N2C,C8C,C7C,C6C), C11C(C12C,C13C,C14C,
 C15C,C19C,N4C,C18C,C17C,C16C), C21C(C22C,C23C,C24C,C25C,C29C,N6C,C27C,C26C,
 C0AA), C31C(C32C,C33C,C34C,C35C,C39C,N8C,C38C,C37C,C36C), C41C(C42C,C43C,C44C,
 C45C,C49C,N10C,C48C,C47C,C46C), C51C(C52C,C53C,C54C,C55C,C59C,N12C,C58C,C57C,
 C56C), C61C(C62C,C63C,C64C,C65C,C69C,N14C,C68C,C67C,C66C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Na1 Na 0.24732(9) 0.5139(2) 0.24786(16) 0.0776(13) Uani 1 1 d . . . . .
Na2 Na 0.23168(11) 0.6713(3) 0.3014(2) 0.1064(17) Uani 1 1 d . . . . .
O1W O 0.2402(2) 0.7840(6) 0.2745(5) 0.139(4) Uani 1 1 d . . . . .
O2W O 0.2420(2) 0.6703(6) 0.3860(4) 0.128(3) Uani 1 1 d . . . . .
C10A C 0.4705(3) 0.6613(11) 0.4302(6) 0.085(4) Uani 1 1 d . . . . .
C20A C 0.4577(3) 0.3809(10) 0.3420(5) 0.079(4) Uani 1 1 d . . . . .
C30A C 0.4131(3) 0.6757(10) 0.2921(6) 0.087(4) Uani 1 1 d . . . . .
C40A C 0.3847(2) 0.4225(7) 0.4010(6) 0.061(3) Uani 1 1 d . . . . .
C50A C 0.3631(2) 0.5065(7) 0.1878(5) 0.064(3) Uani 1 1 d . U . . .
C60A C 0.3099(3) 0.6137(9) 0.3451(6) 0.107(5) Uani 1 1 d . U . . .
C70A C 0.2999(3) 0.3559(9) 0.2201(5) 0.075(4) Uani 1 1 d . . . . .
C80A C 0.2569(3) 0.6604(8) 0.2057(6) 0.074(4) Uani 1 1 d . . . . .
N1A N 0.5253(6) 0.5468(14) 0.3219(9) 0.206(4) Uani 1 1 d . . . . .
N2A N 0.49324(16) 0.6409(4) 0.3648(2) 0.100(3) Uani 1 1 d G U . . .
C8A C 0.47844(16) 0.6880(5) 0.3879(3) 0.093(4) Uani 1 1 d G U . . .
C7A C 0.47177(17) 0.7555(5) 0.3697(3) 0.126(4) Uani 1 1 d G U . . .
H7A H 0.461650 0.787686 0.385443 0.151 Uiso 1 1 calc R U . . .
C6A C 0.47989(18) 0.7759(4) 0.3284(4) 0.133(5) Uani 1 1 d G U . . .
C5A C 0.49469(14) 0.7288(4) 0.3053(3) 0.133(5) Uani 1 1 d G U . . .
C9A C 0.50137(13) 0.6613(4) 0.3235(2) 0.105(4) Uani 1 1 d G U . . .
C1A C 0.51617(19) 0.6141(4) 0.3005(3) 0.117(4) Uani 1 1 d G U . . .
C2A C 0.5243(2) 0.6345(6) 0.2592(3) 0.151(6) Uani 1 1 d G U . . .
H2A H 0.534409 0.602333 0.243435 0.181 Uiso 1 1 calc R U . . .
C3A C 0.5176(2) 0.7020(7) 0.2410(3) 0.165(7) Uani 1 1 d G U . . .
H3A H 0.523176 0.715975 0.212797 0.198 Uiso 1 1 calc R U . . .
C4A C 0.5028(2) 0.7492(5) 0.2641(3) 0.157(6) Uani 1 1 d G U . . .
H4A H 0.498259 0.795291 0.251631 0.188 Uiso 1 1 calc R U . . .
N3A N 0.46800(19) 0.5913(7) 0.4304(4) 0.079(3) Uani 1 1 d . . . . .
H3AA H 0.470779 0.569678 0.404903 0.095 Uiso 1 1 calc R U . . .
N4A N 0.46146(11) 0.4591(4) 0.40614(17) 0.066(2) Uani 1 1 d G U . . .
C18A C 0.46058(12) 0.3887(4) 0.3932(2) 0.070(3) Uani 1 1 d G U . . .
C17A C 0.45901(14) 0.3371(3) 0.4266(3) 0.080(3) Uani 1 1 d G U . . .
H17A H 0.458411 0.289025 0.417741 0.097 Uiso 1 1 calc R U . . .
C16A C 0.45830(14) 0.3559(3) 0.4730(2) 0.082(3) Uani 1 1 d G U . . .
C15A C 0.45917(9) 0.4263(3) 0.48596(17) 0.075(3) Uani 1 1 d G U . . .
C19A C 0.46075(8) 0.4779(3) 0.45253(18) 0.068(3) Uani 1 1 d G U . . .
C11A C 0.46162(13) 0.5483(3) 0.4655(2) 0.079(3) Uani 1 1 d G U . . .
C12A C 0.46091(14) 0.5671(4) 0.5119(3) 0.090(4) Uani 1 1 d G U . . .
H12A H 0.461509 0.615188 0.520750 0.108 Uiso 1 1 calc R U . . .
C13A C 0.45934(13) 0.5155(5) 0.5453(2) 0.092(4) Uani 1 1 d G U . . .
H13A H 0.458854 0.528398 0.577023 0.110 Uiso 1 1 calc R U . . .
C14A C 0.45847(13) 0.4452(4) 0.53235(17) 0.079(3) Uani 1 1 d G U . . .
H14A H 0.457388 0.409919 0.555199 0.094 Uiso 1 1 calc R U . . .
N5A N 0.4484(2) 0.4365(6) 0.3132(4) 0.076(3) Uani 1 1 d . . . . .
H5A H 0.443144 0.473852 0.327008 0.091 Uiso 1 1 calc R U . . .
N6A N 0.43219(13) 0.5614(3) 0.27723(19) 0.071(2) Uani 1 1 d G U . . .
C28A C 0.42698(14) 0.6305(3) 0.2616(3) 0.079(3) Uani 1 1 d G U . . .
C27A C 0.43046(16) 0.6499(3) 0.2168(3) 0.097(4) Uani 1 1 d G U . . .
H27A H 0.426904 0.697160 0.206182 0.116 Uiso 1 1 calc R U . . .
C26A C 0.43914(16) 0.6003(4) 0.1876(2) 0.107(4) Uani 1 1 d G U . . .
C25A C 0.44434(11) 0.5312(4) 0.20325(17) 0.100(4) Uani 1 1 d G U . . .
C29A C 0.44086(9) 0.5117(3) 0.24804(17) 0.071(3) Uani 1 1 d G U . . .
C21A C 0.44607(15) 0.4426(3) 0.2636(2) 0.084(3) Uani 1 1 d G U . . .
C22A C 0.45474(17) 0.3930(3) 0.2344(3) 0.106(4) Uani 1 1 d G U . . .
H22A H 0.458298 0.345809 0.245104 0.127 Uiso 1 1 calc R U . . .
C23A C 0.45822(17) 0.4125(5) 0.1897(3) 0.120(5) Uani 1 1 d G U . . .
H23A H 0.464149 0.378600 0.169699 0.144 Uiso 1 1 calc R U . . .
C24A C 0.45302(16) 0.4816(5) 0.1741(2) 0.125(5) Uani 1 1 d G U . . .
H24A H 0.455392 0.494918 0.143439 0.150 Uiso 1 1 calc R U . . .
N7A N 0.40464(19) 0.6411(6) 0.3287(4) 0.083(3) Uani 1 1 d . . . . .
H7AA H 0.406578 0.595177 0.328911 0.099 Uiso 1 1 calc R U . . .
N8A N 0.39024(12) 0.5476(3) 0.3860(2) 0.070(2) Uani 1 1 d G U . . .
C38A C 0.38594(13) 0.4963(3) 0.4179(3) 0.072(3) Uani 1 1 d G U . . .
C37A C 0.38040(15) 0.5155(4) 0.4614(2) 0.089(3) Uani 1 1 d G U . . .
H37A H 0.377461 0.480461 0.483178 0.107 Uiso 1 1 calc R U . . .
C36A C 0.37916(15) 0.5861(4) 0.4730(2) 0.102(4) Uani 1 1 d G U . . .
C35A C 0.38346(11) 0.6373(3) 0.4411(2) 0.097(4) Uani 1 1 d G U . . .
C39A C 0.38900(9) 0.6181(3) 0.39761(19) 0.072(3) Uani 1 1 d G U . . .
C31A C 0.39330(15) 0.6694(4) 0.3657(2) 0.082(3) Uani 1 1 d G U . . .
C32A C 0.39206(17) 0.7399(3) 0.3773(3) 0.117(5) Uani 1 1 d G U . . .
H32A H 0.394999 0.775005 0.355530 0.141 Uiso 1 1 calc R U . . .
C33A C 0.38652(17) 0.7592(3) 0.4208(4) 0.120(5) Uani 1 1 d G U . . .
H33A H 0.385677 0.807382 0.428744 0.145 Uiso 1 1 calc R U . . .
C34A C 0.38222(16) 0.7079(4) 0.4527(3) 0.123(5) Uani 1 1 d G U . . .
H34A H 0.378438 0.721026 0.482426 0.148 Uiso 1 1 calc R U . . .
N9A N 0.38246(18) 0.4166(5) 0.3527(3) 0.065(2) Uani 1 1 d . . . . .
H9A H 0.380675 0.455801 0.336018 0.078 Uiso 1 1 calc R U . . .
N10A N 0.37349(12) 0.4273(2) 0.2568(2) 0.062(2) Uani 1 1 d G U . . .
C48A C 0.36994(13) 0.4352(3) 0.2075(2) 0.073(3) Uani 1 1 d G U . . .
C47A C 0.37212(14) 0.3771(4) 0.17941(17) 0.081(3) Uani 1 1 d G U . . .
H47A H 0.369691 0.382500 0.145707 0.097 Uiso 1 1 calc R U . . .
C46A C 0.37785(14) 0.3111(3) 0.20061(18) 0.082(3) Uani 1 1 d G U . . .
C45A C 0.38140(10) 0.3032(2) 0.24992(18) 0.076(3) Uani 1 1 d G U . . .
C49A C 0.37922(8) 0.3613(2) 0.27803(17) 0.065(3) Uani 1 1 d G U . . .
C41A C 0.38278(13) 0.3534(3) 0.32734(17) 0.060(3) Uani 1 1 d G U . . .
C42A C 0.38851(14) 0.2874(4) 0.3485(2) 0.072(3) Uani 1 1 d G U . . .
H42A H 0.390936 0.282053 0.382241 0.087 Uiso 1 1 calc R U . . .
C43A C 0.39069(15) 0.2294(3) 0.3204(3) 0.084(3) Uani 1 1 d G U . . .
H43A H 0.394608 0.184278 0.334927 0.101 Uiso 1 1 calc R U . . .
C44A C 0.38714(14) 0.2373(2) 0.2711(2) 0.088(3) Uani 1 1 d G U . . .
H44A H 0.388629 0.197565 0.251917 0.105 Uiso 1 1 calc R U . . .
N11A N 0.35489(19) 0.5521(5) 0.2159(4) 0.076(3) Uani 1 1 d . U . . .
H11A H 0.354183 0.536775 0.244475 0.091 Uiso 1 1 calc R U . . .
N12A N 0.33023(14) 0.6236(3) 0.2779(3) 0.1022(17) Uani 1 1 d G . . . .
C58A C 0.31961(15) 0.6590(4) 0.3124(2) 0.1022(17) Uani 1 1 d G . . . .
C57A C 0.31501(16) 0.7311(4) 0.3088(3) 0.1022(17) Uani 1 1 d G . . . .
H57A H 0.307748 0.755310 0.332430 0.123 Uiso 1 1 calc R U . . .
C56A C 0.32103(15) 0.7678(3) 0.2707(3) 0.1022(17) Uani 1 1 d G . . . .
C55A C 0.33166(11) 0.7324(3) 0.2361(2) 0.1022(17) Uani 1 1 d G . . . .
C59A C 0.33626(10) 0.6603(3) 0.2397(2) 0.1022(17) Uani 1 1 d G . . . .
C51A C 0.34688(15) 0.6249(3) 0.2052(3) 0.1022(17) Uani 1 1 d G . . . .
C52A C 0.35290(16) 0.6616(4) 0.1670(3) 0.1022(17) Uani 1 1 d G . . . .
H52A H 0.360164 0.637406 0.143411 0.123 Uiso 1 1 calc R U . . .
C53A C 0.34830(16) 0.7337(4) 0.1634(3) 0.1022(17) Uani 1 1 d G . . . .
H53A H 0.352419 0.758839 0.137305 0.123 Uiso 1 1 calc R U . . .
C54A C 0.33768(15) 0.7692(3) 0.1979(3) 0.1022(17) Uani 1 1 d G . . . .
H54A H 0.334535 0.818450 0.195456 0.123 Uiso 1 1 calc R U . . .
N13A N 0.30958(19) 0.5455(7) 0.3375(4) 0.088(3) Uani 1 1 d . U . . .
H13B H 0.313133 0.533032 0.310050 0.106 Uiso 1 1 calc R U . . .
N14A N 0.30317(13) 0.4219(4) 0.2946(2) 0.082(3) Uani 1 1 d G U . . .
C68A C 0.30366(14) 0.3570(4) 0.2729(2) 0.084(3) Uani 1 1 d G U . . .
C67A C 0.30609(16) 0.2960(4) 0.3002(3) 0.103(4) Uani 1 1 d G U . . .
H67A H 0.306424 0.251569 0.285308 0.124 Uiso 1 1 calc R U . . .
C66A C 0.30802(16) 0.2999(4) 0.3492(3) 0.104(4) Uani 1 1 d G U . . .
C65A C 0.30752(11) 0.3649(4) 0.3709(2) 0.106(4) Uani 1 1 d G U . . .
C69A C 0.30510(9) 0.4259(4) 0.3437(2) 0.089(3) Uani 1 1 d G U . . .
C61A C 0.30461(15) 0.4908(4) 0.3654(3) 0.096(4) Uani 1 1 d G U . . .
C62A C 0.30654(16) 0.4948(6) 0.4144(3) 0.130(5) Uani 1 1 d G U . . .
H62A H 0.306201 0.539189 0.429283 0.156 Uiso 1 1 calc R U . . .
C63A C 0.30896(17) 0.4338(7) 0.4417(2) 0.152(7) Uani 1 1 d G U . . .
H63A H 0.310278 0.436488 0.475217 0.182 Uiso 1 1 calc R U . . .
C64A C 0.30945(16) 0.3688(6) 0.4200(2) 0.142(5) Uani 1 1 d G U . . .
H64A H 0.311108 0.327133 0.438617 0.171 Uiso 1 1 calc R U . . .
N15A N 0.2931(2) 0.4191(6) 0.2003(4) 0.076(3) Uani 1 1 d . . . . .
H15A H 0.289999 0.452116 0.219796 0.092 Uiso 1 1 calc R U . . .
N16A N 0.27482(12) 0.5518(3) 0.17678(19) 0.073(2) Uani 1 1 d G U . . .
C78A C 0.26755(13) 0.6223(3) 0.1679(3) 0.077(3) Uani 1 1 d G U . . .
C77A C 0.26847(15) 0.6523(3) 0.1242(3) 0.090(4) Uani 1 1 d G U . . .
H77A H 0.263502 0.700498 0.118116 0.108 Uiso 1 1 calc R U . . .
C76A C 0.27667(15) 0.6118(3) 0.0895(2) 0.098(4) Uani 1 1 d G U . . .
C75A C 0.28395(10) 0.5413(3) 0.09841(18) 0.085(3) Uani 1 1 d G U . . .
C79A C 0.28302(9) 0.5113(3) 0.14206(17) 0.077(3) Uani 1 1 d G U . . .
C71A C 0.29030(14) 0.4408(3) 0.1510(2) 0.073(3) Uani 1 1 d G U . . .
C72A C 0.29850(15) 0.4003(3) 0.1163(3) 0.085(3) Uani 1 1 d G U . . .
H72A H 0.303467 0.352090 0.122359 0.102 Uiso 1 1 calc R U . . .
C73A C 0.29942(15) 0.4303(4) 0.0726(3) 0.097(4) Uani 1 1 d G U . . .
H73A H 0.305025 0.402592 0.048886 0.116 Uiso 1 1 calc R U . . .
C74A C 0.29215(15) 0.5008(4) 0.0637(2) 0.096(4) Uani 1 1 d G U . . .
H74A H 0.292779 0.521288 0.033863 0.116 Uiso 1 1 calc R U . . .
O1A O 0.5093(4) 0.5058(10) 0.3293(7) 0.206(4) Uani 1 1 d . . . . .
O2A O 0.5535(4) 0.5273(9) 0.3360(7) 0.206(4) Uani 1 1 d . . . . .
O3A O 0.4663(2) 0.7018(6) 0.4611(4) 0.107(3) Uani 1 1 d . . . . .
O4A O 0.4643(2) 0.3233(7) 0.3282(3) 0.105(3) Uani 1 1 d . . . . .
O5A O 0.4099(2) 0.7391(6) 0.2837(4) 0.110(3) Uani 1 1 d . . . . .
O6A O 0.38467(16) 0.3759(5) 0.4291(3) 0.077(2) Uani 1 1 d . . . . .
O7A O 0.36591(18) 0.5165(5) 0.1469(3) 0.093(3) Uani 1 1 d . U . . .
O8A O 0.3030(2) 0.6428(7) 0.3797(5) 0.144(5) Uani 1 1 d . U . . .
O9A O 0.30284(19) 0.3029(6) 0.2011(4) 0.096(3) Uani 1 1 d . . . . .
O10A O 0.2550(2) 0.7261(6) 0.1978(4) 0.112(3) Uani 1 1 d . . . . .
O11A O 0.25121(16) 0.6298(5) 0.2393(4) 0.084(3) Uani 1 1 d . . . . .
C1C C -0.00856(16) 0.3469(4) 0.2283(5) 0.115(6) Uani 1 1 d G . . . .
C2C C -0.01193(17) 0.2991(4) 0.2629(6) 0.131(8) Uani 1 1 d G . . . .
H2C H -0.014609 0.250670 0.255145 0.158 Uiso 1 1 calc R U . . .
C3C C -0.01138(18) 0.3222(5) 0.3090(6) 0.140(8) Uani 1 1 d G . . . .
H3C H -0.013687 0.289471 0.332752 0.168 Uiso 1 1 calc R U . . .
C4C C -0.00747(18) 0.3930(6) 0.3205(4) 0.132(7) Uani 1 1 d G . . . .
H4C H -0.007093 0.408796 0.351976 0.159 Uiso 1 1 calc R U . . .
C5C C -0.00410(12) 0.4409(4) 0.2858(4) 0.099(5) Uani 1 1 d G . . . .
C9C C -0.00465(10) 0.4178(4) 0.2397(4) 0.108(6) Uani 1 1 d G . . . .
N2C N -0.00128(15) 0.4657(6) 0.2050(4) 0.124(5) Uani 1 1 d G . . . .
C8C C 0.00264(16) 0.5365(5) 0.2164(5) 0.121(7) Uani 1 1 d G . . . .
C7C C 0.00319(17) 0.5596(4) 0.2625(5) 0.113(6) Uani 1 1 d G . . . .
H7C H 0.005864 0.608034 0.270325 0.135 Uiso 1 1 calc R U . . .
C6C C -0.00018(17) 0.5118(4) 0.2972(4) 0.143(9) Uani 1 1 d G . . . .
C10C C 0.0077(3) 0.5810(10) 0.1772(9) 0.115(5) Uani 1 1 d . U . . .
C11C C 0.01800(14) 0.5865(4) 0.0955(3) 0.114(2) Uani 1 1 d G . . . .
C12C C 0.01072(15) 0.6562(4) 0.0833(3) 0.114(2) Uani 1 1 d G . . . .
H12C H 0.003077 0.685362 0.104170 0.136 Uiso 1 1 calc R U . . .
C13C C 0.01462(15) 0.6832(3) 0.0404(3) 0.114(2) Uani 1 1 d G . . . .
H13C H 0.009649 0.730886 0.032075 0.136 Uiso 1 1 calc R U . . .
C14C C 0.02581(15) 0.6406(3) 0.0098(3) 0.114(2) Uani 1 1 d G . . . .
H14C H 0.028477 0.659059 -0.019427 0.136 Uiso 1 1 calc R U . . .
C15C C 0.03309(10) 0.5709(3) 0.0221(2) 0.114(2) Uani 1 1 d G . . . .
C19C C 0.02919(10) 0.5438(3) 0.0649(2) 0.114(2) Uani 1 1 d G . . . .
N4C N 0.03646(14) 0.4741(3) 0.0771(3) 0.114(2) Uani 1 1 d G . . . .
C18C C 0.04765(14) 0.4315(3) 0.0465(3) 0.114(2) Uani 1 1 d G . . . .
C17C C 0.05155(15) 0.4585(4) 0.0037(3) 0.114(2) Uani 1 1 d G . . . .
H17C H 0.059196 0.429330 -0.017194 0.136 Uiso 1 1 calc R U . . .
C16C C 0.04427(14) 0.5282(4) -0.0085(2) 0.114(2) Uani 1 1 d G . . . .
C20C C 0.0564(3) 0.3604(8) 0.0628(6) 0.087(4) Uani 1 1 d . U . . .
C21C C 0.06801(15) 0.2900(4) 0.1381(2) 0.087(3) Uani 1 1 d G U . . .
C22C C 0.06831(17) 0.2229(5) 0.1194(3) 0.098(4) Uani 1 1 d G U . . .
H22C H 0.067646 0.216674 0.086369 0.118 Uiso 1 1 calc R U . . .
C23C C 0.06957(17) 0.1647(4) 0.1491(3) 0.110(4) Uani 1 1 d G U . . .
H23C H 0.069778 0.118828 0.136343 0.132 Uiso 1 1 calc R U . . .
C24C C 0.07054(16) 0.1738(3) 0.1975(3) 0.103(4) Uani 1 1 d G U . . .
H24C H 0.071407 0.134054 0.217776 0.124 Uiso 1 1 calc R U . . .
C25C C 0.07024(11) 0.2409(3) 0.2162(2) 0.092(3) Uani 1 1 d G U . . .
C29C C 0.06898(10) 0.2991(3) 0.1865(2) 0.080(3) Uani 1 1 d G U . . .
N6C N 0.06868(14) 0.3662(3) 0.2052(3) 0.086(3) Uani 1 1 d G U . . .
C27C C 0.06964(14) 0.3753(4) 0.2536(3) 0.094(4) Uani 1 1 d G U . . .
C26C C 0.07091(16) 0.3172(5) 0.2832(2) 0.097(4) Uani 1 1 d G U . . .
H26C H 0.071573 0.323346 0.316298 0.116 Uiso 1 1 calc R U . . .
C0AA C 0.07121(16) 0.2500(4) 0.2646(2) 0.102(4) Uani 1 1 d G U . . .
C30C C 0.0740(3) 0.4478(8) 0.2740(8) 0.090(4) Uani 1 1 d . . . . .
C31C C 0.08346(14) 0.5675(4) 0.2458(3) 0.092(4) Uani 1 1 d G U . . .
C32C C 0.07751(16) 0.6061(6) 0.2833(3) 0.113(4) Uani 1 1 d G U . . .
H32C H 0.073823 0.582671 0.310339 0.135 Uiso 1 1 calc R U . . .
C33C C 0.07696(16) 0.6789(6) 0.2812(3) 0.134(5) Uani 1 1 d G U . . .
H33C H 0.072901 0.705320 0.306786 0.161 Uiso 1 1 calc R U . . .
C34C C 0.08236(16) 0.7132(4) 0.2416(3) 0.122(5) Uani 1 1 d G U . . .
H34C H 0.081987 0.762978 0.240173 0.146 Uiso 1 1 calc R U . . .
C35C C 0.08831(11) 0.6746(3) 0.2042(3) 0.119(4) Uani 1 1 d G U . . .
C39C C 0.08886(9) 0.6017(3) 0.2063(2) 0.085(3) Uani 1 1 d G U . . .
N8C N 0.09480(13) 0.5631(3) 0.1688(3) 0.083(3) Uani 1 1 d G U . . .
C38C C 0.10020(14) 0.5974(4) 0.1292(2) 0.085(3) Uani 1 1 d G U . . .
C37C C 0.09965(16) 0.6702(5) 0.1271(3) 0.112(4) Uani 1 1 d G U . . .
H37C H 0.103340 0.693624 0.100085 0.135 Uiso 1 1 calc R U . . .
C36C C 0.09371(17) 0.7088(3) 0.1646(3) 0.128(5) Uani 1 1 d G U . . .
C40C C 0.1103(3) 0.5558(9) 0.0965(6) 0.085(4) Uani 1 1 d . . . . .
C41C C 0.13037(15) 0.4371(4) 0.0842(4) 0.094(5) Uani 1 1 d G . . . .
C42C C 0.13089(17) 0.4447(7) 0.0363(4) 0.099(5) Uani 1 1 d G . . . .
H42C H 0.126024 0.488704 0.020509 0.119 Uiso 1 1 calc R U . . .
C43C C 0.13851(18) 0.3879(8) 0.0115(3) 0.134(7) Uani 1 1 d G . . . .
H43C H 0.138862 0.393049 -0.021168 0.161 Uiso 1 1 calc R U . . .
C44C C 0.14563(17) 0.3235(7) 0.0346(3) 0.117(6) Uani 1 1 d G . . . .
H44C H 0.150839 0.284635 0.017722 0.141 Uiso 1 1 calc R U . . .
C45C C 0.14511(12) 0.3159(5) 0.0825(3) 0.093(4) Uani 1 1 d G . . . .
C49C C 0.13749(9) 0.3727(4) 0.1073(3) 0.077(4) Uani 1 1 d G . . . .
N10C N 0.13698(13) 0.3651(4) 0.1551(3) 0.078(3) Uani 1 1 d G . . . .
C48C C 0.14409(14) 0.3007(5) 0.1782(3) 0.083(4) Uani 1 1 d G . . . .
C47C C 0.15172(16) 0.2439(4) 0.1535(4) 0.090(4) Uani 1 1 d G . . . .
H47C H 0.156579 0.199896 0.169253 0.108 Uiso 1 1 calc R U . . .
C46C C 0.15223(16) 0.2515(4) 0.1056(4) 0.104(5) Uani 1 1 d G . . . .
C50C C 0.1469(3) 0.2957(10) 0.2302(5) 0.076(4) Uani 1 1 d . . . . .
C51C C 0.14940(14) 0.3801(3) 0.2978(2) 0.076(3) Uani 1 1 d G U . . .
C52C C 0.14497(16) 0.3349(3) 0.3332(3) 0.096(4) Uani 1 1 d G U . . .
H52C H 0.142675 0.285956 0.326919 0.115 Uiso 1 1 calc R U . . .
C53C C 0.14390(17) 0.3612(4) 0.3778(3) 0.113(4) Uani 1 1 d G U . . .
H53C H 0.140879 0.330262 0.401999 0.135 Uiso 1 1 calc R U . . .
C54C C 0.14726(16) 0.4328(4) 0.3870(2) 0.098(4) Uani 1 1 d G U . . .
H54C H 0.146533 0.450762 0.417479 0.118 Uiso 1 1 calc R U . . .
C55C C 0.15169(10) 0.4780(3) 0.35159(17) 0.083(3) Uani 1 1 d G U . . .
C59C C 0.15275(9) 0.4517(3) 0.30700(17) 0.071(3) Uani 1 1 d G U . . .
N12C N 0.15718(12) 0.4970(3) 0.27159(17) 0.067(2) Uani 1 1 d G U . . .
C58C C 0.16054(13) 0.5686(3) 0.2808(2) 0.064(3) Uani 1 1 d G U . . .
C57C C 0.15947(14) 0.5949(3) 0.3254(3) 0.080(3) Uani 1 1 d G U . . .
H57C H 0.161767 0.643798 0.331666 0.096 Uiso 1 1 calc R U . . .
C56C C 0.15505(14) 0.5496(3) 0.3608(2) 0.081(3) Uani 1 1 d G U . . .
C60C C 0.1704(2) 0.6101(8) 0.2460(5) 0.062(3) Uani 1 1 d . . . . .
C61C C 0.18336(13) 0.5998(4) 0.1680(3) 0.081(4) Uani 1 1 d G . . . .
C62C C 0.17635(15) 0.6669(4) 0.1491(4) 0.096(5) Uani 1 1 d G . . . .
H62C H 0.169637 0.701832 0.167522 0.115 Uiso 1 1 calc R U . . .
C63C C 0.17914(16) 0.6828(4) 0.1033(4) 0.093(4) Uani 1 1 d G . . . .
H63C H 0.174349 0.728662 0.090455 0.111 Uiso 1 1 calc R U . . .
C64C C 0.18896(16) 0.6317(4) 0.0764(3) 0.108(6) Uani 1 1 d G . . . .
H64C H 0.190874 0.642602 0.045133 0.130 Uiso 1 1 calc R U . . .
C65C C 0.19598(11) 0.5646(4) 0.0953(2) 0.074(3) Uani 1 1 d G . . . .
C69C C 0.19318(9) 0.5487(4) 0.14106(19) 0.073(3) Uani 1 1 d G . . . .
N14C N 0.20020(13) 0.4817(4) 0.1599(2) 0.069(3) Uani 1 1 d G . . . .
C68C C 0.21001(14) 0.4305(4) 0.1330(3) 0.070(3) Uani 1 1 d G . . . .
C67C C 0.21281(15) 0.4465(5) 0.0872(3) 0.091(4) Uani 1 1 d G . . . .
H67C H 0.219522 0.411527 0.068814 0.109 Uiso 1 1 calc R U . . .
C66C C 0.20580(15) 0.5135(5) 0.0684(2) 0.099(5) Uani 1 1 d G . . . .
C70C C 0.2203(3) 0.3622(11) 0.1571(5) 0.087(4) Uani 1 1 d . . . . .
C71C C 0.2246(3) 0.3131(8) 0.2403(5) 0.075(3) Uani 1 1 d . U . . .
C72C C 0.2264(3) 0.2427(7) 0.2325(5) 0.087(3) Uani 1 1 d . U . . .
H72C H 0.224596 0.225943 0.200758 0.104 Uiso 1 1 calc R U . . .
C73C C 0.2308(3) 0.1957(8) 0.2704(6) 0.097(4) Uani 1 1 d . U . . .
H73C H 0.233562 0.147276 0.264968 0.117 Uiso 1 1 calc R U . . .
C74C C 0.2313(3) 0.2182(9) 0.3155(6) 0.095(4) Uani 1 1 d . U . . .
H74C H 0.232744 0.184583 0.340475 0.114 Uiso 1 1 calc R U . . .
C75C C 0.2296(3) 0.2894(9) 0.3262(6) 0.085(3) Uani 1 1 d . U . . .
C76C C 0.2308(3) 0.3170(9) 0.3704(5) 0.080(4) Uani 1 1 d . . . . .
C77C C 0.2294(3) 0.3859(11) 0.3768(5) 0.086(4) Uani 1 1 d . . . . .
H77C H 0.229387 0.404322 0.407470 0.103 Uiso 1 1 calc R U . . .
C78C C 0.2280(3) 0.4309(9) 0.3376(7) 0.084(4) Uani 1 1 d . . . . .
C79C C 0.2267(2) 0.3394(9) 0.2873(5) 0.074(3) Uani 1 1 d . U . . .
C80C C 0.2286(3) 0.5096(11) 0.3438(6) 0.087(5) Uani 1 1 d . . . . .
N1C N -0.0115(3) 0.3214(7) 0.1778(8) 0.127(6) Uani 1 1 d . . . . .
N3C N 0.0130(2) 0.5537(6) 0.1359(6) 0.106(4) Uani 1 1 d . U . . .
H3CA H 0.013298 0.507528 0.134888 0.127 Uiso 1 1 calc R U . . .
N5C N 0.0596(2) 0.3519(6) 0.1111(4) 0.085(3) Uani 1 1 d . U . . .
H5C H 0.055939 0.388987 0.126906 0.101 Uiso 1 1 calc R U . . .
N7C N 0.0800(2) 0.4951(7) 0.2400(4) 0.094(3) Uani 1 1 d . . . . .
H7CA H 0.081780 0.477261 0.212690 0.113 Uiso 1 1 calc R U . . .
N9C N 0.1185(2) 0.4895(7) 0.1117(4) 0.086(3) Uani 1 1 d . . . . .
H9C H 0.116595 0.476981 0.140172 0.103 Uiso 1 1 calc R U . . .
N11C N 0.14793(18) 0.3620(6) 0.2506(4) 0.072(3) Uani 1 1 d . . . . .
H11C H 0.147631 0.397303 0.230737 0.086 Uiso 1 1 calc R U . . .
N13C N 0.17559(18) 0.5754(5) 0.2089(4) 0.070(3) Uani 1 1 d . . . . .
H13D H 0.173884 0.529555 0.210399 0.084 Uiso 1 1 calc R U . . .
N15C N 0.2185(2) 0.3649(5) 0.2049(4) 0.077(3) Uani 1 1 d . . . . .
H15C H 0.212594 0.405507 0.213953 0.092 Uiso 1 1 calc R U . . .
N16C N 0.22708(18) 0.4095(7) 0.2941(4) 0.074(3) Uani 1 1 d . . . . .
O1C O -0.0300(3) 0.2702(6) 0.1654(6) 0.166(5) Uani 1 1 d . . . . .
O2C O 0.0019(2) 0.3442(6) 0.1526(6) 0.139(5) Uani 1 1 d . . . . .
O3C O 0.0063(2) 0.6462(5) 0.1843(5) 0.127(4) Uani 1 1 d . U . . .
O4C O 0.0597(2) 0.3172(6) 0.0341(3) 0.105(3) Uani 1 1 d . U . . .
O5C O 0.0701(2) 0.4593(7) 0.3117(4) 0.114(4) Uani 1 1 d . . . . .
O6C O 0.11209(19) 0.5784(6) 0.0574(4) 0.113(3) Uani 1 1 d . . . . .
O7C O 0.1473(2) 0.2415(6) 0.2505(4) 0.104(3) Uani 1 1 d . . . . .
O8C O 0.17436(17) 0.6720(6) 0.2512(3) 0.083(2) Uani 1 1 d . . . . .
O9C O 0.2267(2) 0.3128(6) 0.1367(4) 0.100(3) Uani 1 1 d . . . . .
O10C O 0.22779(17) 0.5299(5) 0.3845(4) 0.096(3) Uani 1 1 d . . . . .
O11C O 0.23179(16) 0.5498(5) 0.3119(4) 0.083(2) Uani 1 1 d . . . . .
Cl1 Cl 0.18912(14) 0.7869(3) 0.3427(2) 0.170(2) Uani 1 1 d . . . . .
Cl2 Cl 0.16924(18) 0.8601(5) 0.2493(4) 0.252(4) Uani 1 1 d . . . . .
Cl3 Cl 0.12914(15) 0.8475(5) 0.3136(4) 0.253(5) Uani 1 1 d . . . . .
C1R C 0.1589(5) 0.8103(10) 0.3027(17) 0.27(2) Uani 1 1 d . . . . .
Cl10 Cl 0.28808(15) 0.5848(3) 0.5119(2) 0.173(2) Uiso 1 1 d . . . . .
Cl11 Cl 0.26099(19) 0.4557(4) 0.5281(3) 0.213(3) Uiso 1 1 d . . . . .
Cl12 Cl 0.2246(2) 0.5800(5) 0.4974(3) 0.231(3) Uiso 1 1 d . . . . .
C4R C 0.2558(4) 0.5308(9) 0.4945(6) 0.128(5) Uiso 1 1 d . . . . .
Cl4 Cl 0.2271(3) 0.8450(6) 0.1073(4) 0.290(5) Uiso 1 1 d . . . . .
Cl5 Cl 0.2779(2) 0.9245(5) 0.1477(3) 0.233(3) Uiso 1 1 d . . . . .
Cl6 Cl 0.2341(2) 0.9183(4) 0.1976(3) 0.225(3) Uiso 1 1 d . . . . .
C2R C 0.2543(6) 0.8749(12) 0.1654(9) 0.169(8) Uiso 1 1 d . . . . .
Cl13 Cl 0.1635(2) 0.0495(5) 0.2077(3) 0.245(3) Uiso 1 1 d . . . . .
Cl14 Cl 0.1716(3) 0.0685(6) 0.3074(5) 0.300(5) Uiso 1 1 d . . . . .
Cl15 Cl 0.1160(3) 0.0261(6) 0.2551(4) 0.284(4) Uiso 1 1 d . . . . .
C5R C 0.1469(7) 0.0741(16) 0.2519(11) 0.214(11) Uiso 1 1 d . . . . .
O1_1 O 0.4717(3) 0.8405(6) 0.3070(4) 0.133(4) Uiso 1 1 d D . . . .
C1_1 C 0.4544(4) 0.8849(8) 0.3290(6) 0.154(7) Uiso 1 1 d D . . . .
C2_1 C 0.4476(5) 0.9517(9) 0.2997(7) 0.212(11) Uiso 1 1 d D . . . .
C4_1 C 0.4259(6) 0.9292(14) 0.2519(8) 0.237(12) Uiso 1 1 d D . . . .
C3_1 C 0.4334(5) 1.0090(11) 0.3229(8) 0.194(9) Uiso 1 1 d D . . . .
O1_2 O 0.4577(3) 0.3055(6) 0.5057(4) 0.137(2) Uiso 1 1 d D . . . .
C1_2 C 0.4597(4) 0.2335(7) 0.4962(5) 0.137(2) Uiso 1 1 d D . . . .
C2_2 C 0.4607(3) 0.1883(6) 0.5398(5) 0.137(2) Uiso 1 1 d D . . . .
C4_2 C 0.4311(3) 0.1982(9) 0.5546(6) 0.137(2) Uiso 1 1 d D . . . .
C3_2 C 0.4646(4) 0.1132(7) 0.5260(7) 0.137(2) Uiso 1 1 d D . . . .
O1_3 O 0.4464(3) 0.6143(6) 0.1464(4) 0.134(4) Uiso 1 1 d D . . . .
C1_3 C 0.4454(4) 0.6841(7) 0.1293(5) 0.141(6) Uiso 1 1 d D . . . .
C2_3 C 0.4613(3) 0.6840(8) 0.0894(6) 0.154(7) Uiso 1 1 d D . . . .
C4_3 C 0.4939(4) 0.6547(11) 0.1008(9) 0.180(8) Uiso 1 1 d D . . . .
C3_3 C 0.4602(5) 0.7585(8) 0.0711(8) 0.173(8) Uiso 1 1 d D . . . .
O1_4 O 0.3751(2) 0.6049(5) 0.5171(4) 0.105(3) Uiso 1 1 d D . . . .
C1_4 C 0.3710(4) 0.5550(6) 0.5501(4) 0.109(5) Uiso 1 1 d D . . . .
C2_4 C 0.3687(3) 0.5933(7) 0.5949(4) 0.138(6) Uiso 1 1 d D . . . .
C4_4 C 0.3616(4) 0.5397(8) 0.6290(6) 0.146(6) Uiso 1 1 d D . . . .
C3_4 C 0.3978(4) 0.6334(10) 0.6195(7) 0.171(8) Uiso 1 1 d D . . . .
O1_5 O 0.3789(2) 0.2509(5) 0.1738(4) 0.110(3) Uiso 1 1 d D . . . .
C1_5 C 0.3722(4) 0.2552(6) 0.1224(4) 0.117(5) Uiso 1 1 d D . . . .
C2_5 C 0.3730(3) 0.1814(7) 0.1038(5) 0.142(6) Uiso 1 1 d D . . . .
C4_5 C 0.4060(4) 0.1545(12) 0.1190(8) 0.181(8) Uiso 1 1 d D . . . .
C3_5 C 0.3616(5) 0.1821(13) 0.0492(5) 0.181(8) Uiso 1 1 d D . . . .
O1_6 O 0.3182(3) 0.8407(7) 0.2699(5) 0.145(4) Uiso 1 1 d D . . . .
C1_6 C 0.3084(6) 0.8746(9) 0.3070(7) 0.186(9) Uiso 1 1 d D . . . .
C2_6 C 0.3038(5) 0.9521(9) 0.2967(8) 0.259(14) Uiso 1 1 d D . . . .
C4_6 C 0.2867(6) 0.9842(18) 0.3298(10) 0.269(15) Uiso 1 1 d D . . . .
C3_6 C 0.3382(5) 0.966(2) 0.3144(13) 0.299(18) Uiso 1 1 d D . . . .
O1_7 O 0.3138(2) 0.2429(5) 0.3786(4) 0.116(3) Uiso 1 1 d D . . . .
C1_7 C 0.3183(4) 0.1764(6) 0.3602(5) 0.122(5) Uiso 1 1 d D . . . .
C2_7 C 0.3301(4) 0.1293(9) 0.4037(5) 0.154(7) Uiso 1 1 d D . . . .
C4_7 C 0.3073(4) 0.1197(12) 0.4331(7) 0.179(8) Uiso 1 1 d D . . . .
C3_7 C 0.3611(4) 0.1559(13) 0.4341(8) 0.203(10) Uiso 1 1 d D . . . .
O1_8 O 0.2796(2) 0.6416(5) 0.0467(4) 0.106(3) Uiso 1 1 d D . . . .
C1_8 C 0.2694(4) 0.7116(6) 0.0356(5) 0.124(5) Uiso 1 1 d D . . . .
C2_8 C 0.2734(3) 0.7288(9) -0.0136(5) 0.156(7) Uiso 1 1 d D . . . .
C4_8 C 0.2578(4) 0.6785(10) -0.0535(6) 0.165(7) Uiso 1 1 d D . . . .
C3_8 C 0.3070(3) 0.7396(10) -0.0118(7) 0.145(6) Uiso 1 1 d D . . . .
O1_9 O 0.0013(3) 0.5312(6) 0.3422(4) 0.132(4) Uiso 1 1 d D . . . .
C1_9 C 0.0096(4) 0.6018(7) 0.3553(5) 0.124(5) Uiso 1 1 d D . . . .
C2_9 C 0.0097(4) 0.6061(8) 0.4078(4) 0.159(7) Uiso 1 1 d D . . . .
C4_9 C 0.0177(5) 0.6791(7) 0.4278(7) 0.164(7) Uiso 1 1 d D . . . .
C3_9 C 0.0316(5) 0.5534(10) 0.4387(9) 0.210(10) Uiso 1 1 d D . . . .
O1_10 O 0.0491(2) 0.5551(5) -0.0509(3) 0.105(3) Uiso 1 1 d D . . . .
C1_10 C 0.0645(4) 0.5191(7) -0.0798(5) 0.121(5) Uiso 1 1 d D . . . .
C2_10 C 0.0706(4) 0.5684(8) -0.1172(5) 0.153(7) Uiso 1 1 d D . . . .
C4_10 C 0.0839(5) 0.5267(10) -0.1513(7) 0.174(8) Uiso 1 1 d D . . . .
C3_10 C 0.0926(5) 0.6237(10) -0.0895(8) 0.192(9) Uiso 1 1 d D . . . .
O1_11 O 0.0702(2) 0.1925(5) 0.2913(3) 0.103(3) Uiso 1 1 d D . . . .
C1_11 C 0.0652(3) 0.1990(8) 0.3371(4) 0.115(5) Uiso 1 1 d D . . . .
C2_11 C 0.0925(3) 0.2111(9) 0.3808(5) 0.132(9) Uiso 0.75(2) 1 d D . P A 1
C4_11 C 0.1189(4) 0.1637(11) 0.3776(6) 0.097(7) Uiso 0.75(2) 1 d D . P A 1
C3_11 C 0.0823(5) 0.1980(14) 0.4258(6) 0.127(8) Uiso 0.75(2) 1 d D . P A 1
C311_11 C 0.0745(8) 0.152(3) 0.4194(13) 0.058(14) Uiso 0.25(2) 1 d D . P A 2
C211_11 C 0.0817(8) 0.144(2) 0.3719(11) 0.082(18) Uiso 0.25(2) 1 d D . P A 2
C411_11 C 0.1142(6) 0.116(2) 0.3776(12) 0.040(12) Uiso 0.25(2) 1 d D . P A 2
O1_12 O 0.0900(4) 0.7799(10) 0.1595(7) 0.207(4) Uiso 1 1 d D . . . .
C1_12 C 0.0962(7) 0.8132(9) 0.1194(8) 0.207(4) Uiso 1 1 d D . . . .
C2_12 C 0.1008(4) 0.8903(9) 0.1312(7) 0.207(4) Uiso 1 1 d D . . . .
C4_12 C 0.1111(5) 0.9226(14) 0.0902(8) 0.207(4) Uiso 1 1 d D . . . .
C3_12 C 0.0663(4) 0.8992(14) 0.1230(9) 0.207(4) Uiso 1 1 d D . . . .
O1_13 O 0.1582(3) 0.1944(7) 0.0784(5) 0.156(3) Uiso 1 1 d D . . . .
C1_13 C 0.1678(4) 0.1298(8) 0.1011(6) 0.156(3) Uiso 1 1 d D . . . .
C2_13 C 0.1824(4) 0.0820(7) 0.0717(5) 0.156(3) Uiso 1 1 d D . . . .
C4_13 C 0.1578(4) 0.0677(10) 0.0249(6) 0.156(3) Uiso 1 1 d D . . . .
C3_13 C 0.1924(5) 0.0123(8) 0.0960(6) 0.156(3) Uiso 1 1 d D . . . .
O1_14 O 0.1511(2) 0.5744(4) 0.4043(3) 0.091(2) Uiso 1 1 d D . . . .
C1_14 C 0.1557(3) 0.6471(6) 0.4127(5) 0.111(5) Uiso 1 1 d D . . . .
C2_14 C 0.1488(4) 0.6648(8) 0.4598(5) 0.164(7) Uiso 1 1 d D . . . .
C4_14 C 0.1153(4) 0.6465(11) 0.4550(9) 0.189(9) Uiso 1 1 d D . . . .
C3_14 C 0.1557(6) 0.7410(9) 0.4727(10) 0.207(10) Uiso 1 1 d D . . . .
O1_15 O 0.2058(2) 0.5253(4) 0.0202(3) 0.097(3) Uiso 1 1 d D . . . .
C1_15 C 0.2138(3) 0.4718(6) -0.0078(4) 0.094(4) Uiso 1 1 d D . . . .
C2_15 C 0.2105(3) 0.5020(8) -0.0576(4) 0.130(6) Uiso 1 1 d D . . . .
C4_15 C 0.1792(3) 0.5329(9) -0.0828(6) 0.143(6) Uiso 1 1 d D . . . .
C3_15 C 0.2207(6) 0.4485(12) -0.0888(8) 0.235(12) Uiso 1 1 d D . . . .
O1_16 O 0.2318(3) 0.2703(6) 0.4057(4) 0.125(3) Uiso 1 1 d D . . . .
C1_16 C 0.2332(5) 0.2991(9) 0.4514(5) 0.159(7) Uiso 1 1 d D . . . .
C2_16 C 0.2297(5) 0.2416(11) 0.4856(7) 0.264(15) Uiso 1 1 d D . . . .
C4_16 C 0.2565(7) 0.1944(19) 0.4845(15) 0.36(2) Uiso 1 1 d D . . . .
C3_16 C 0.2348(11) 0.272(2) 0.5357(9) 0.36(2) Uiso 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'
Na Na 0.1353 0.1239 '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 Na1 Na2 58.3(3) . . ?
N14A Na1 Na2 122.4(2) . . ?
N14A Na1 C80A 120.1(3) . . ?
N14A Na1 C80C 89.2(3) . . ?
N16A Na1 Na2 106.5(2) . . ?
N16A Na1 C80A 48.7(3) . . ?
N16A Na1 N14A 89.7(2) . . ?
N16A Na1 N14C 77.0(2) . . ?
N16A Na1 C80C 162.4(4) . . ?
O11A Na1 Na2 40.4(3) . . ?
O11A Na1 C80A 18.1(4) . . ?
O11A Na1 N14A 122.5(3) . . ?
O11A Na1 N16A 66.1(3) . . ?
O11A Na1 N14C 100.1(3) . . ?
O11A Na1 C80C 100.0(5) . . ?
O11A Na1 N16C 146.5(4) . . ?
O11A Na1 O11C 80.9(4) . . ?
N14C Na1 Na2 112.2(2) . . ?
N14C Na1 C80A 89.8(3) . . ?
N14C Na1 N14A 125.3(3) . . ?
N14C Na1 C80C 117.5(3) . . ?
C80C Na1 Na2 59.9(4) . . ?
C80C Na1 C80A 118.0(5) . . ?
N16C Na1 Na2 106.2(3) . . ?
N16C Na1 C80A 163.0(4) . . ?
N16C Na1 N14A 72.8(2) . . ?
N16C Na1 N16A 147.3(4) . . ?
N16C Na1 N14C 90.5(3) . . ?
N16C Na1 C80C 47.8(5) . . ?
O11C Na1 Na2 40.6(3) . . ?
O11C Na1 C80A 98.8(4) . . ?
O11C Na1 N14A 102.6(3) . . ?
O11C Na1 N16A 146.2(3) . . ?
O11C Na1 N14C 117.8(3) . . ?
O11C Na1 C80C 19.4(4) . . ?
O11C Na1 N16C 66.2(4) . . ?
O1W Na2 Na1 124.3(3) . . ?
O1W Na2 C60C 112.9(4) . . ?
O1W Na2 O8C 92.2(4) . . ?
O1W Na2 Cl1 71.1(3) . . ?
O2W Na2 Na1 116.1(4) . . ?
O2W Na2 O1W 110.2(5) . . ?
O2W Na2 C60C 115.7(4) . . ?
O2W Na2 O8C 117.3(4) . . ?
O2W Na2 Cl1 66.7(3) . . ?
O11A Na2 Na1 38.4(3) . . ?
O11A Na2 O1W 85.9(4) . . ?
O11A Na2 O2W 141.5(4) . . ?
O11A Na2 C60C 87.0(4) . . ?
O11A Na2 O8C 95.9(3) . . ?
O11A Na2 O11C 77.1(4) . . ?
O11A Na2 Cl1 150.2(4) . . ?
C60C Na2 Na1 72.7(3) . . ?
C60C Na2 Cl1 85.1(4) . . ?
O8C Na2 Na1 92.8(3) . . ?
O8C Na2 C60C 23.2(3) . . ?
O8C Na2 Cl1 67.4(3) . . ?
O11C Na2 Na1 38.8(3) . . ?
O11C Na2 O1W 162.7(4) . . ?
O11C Na2 O2W 82.2(4) . . ?
O11C Na2 C60C 69.7(3) . . ?
O11C Na2 O8C 92.5(3) . . ?
O11C Na2 Cl1 126.0(3) . . ?
Cl1 Na2 Na1 156.6(2) . . ?
N3A C10A C8A 113.1(16) . . ?
O3A C10A C8A 120.6(16) . . ?
O3A C10A N3A 126.2(15) . . ?
N5A C20A C18A 118.2(13) . . ?
O4A C20A C18A 117.2(14) . . ?
O4A C20A N5A 124.6(12) . . ?
N7A C30A C28A 114.9(14) . . ?
O5A C30A C28A 120.0(14) . . ?
O5A C30A N7A 125.0(16) . . ?
N9A C40A C38A 113.3(12) . . ?
O6A C40A C38A 119.3(12) . . ?
O6A C40A N9A 127.4(11) . . ?
N11A C50A C48A 116.1(11) . . ?
O7A C50A C48A 116.4(12) . . ?
O7A C50A N11A 127.6(12) . . ?
N13A C60A C58A 118.6(14) . . ?
O8A C60A C58A 116.3(15) . . ?
O8A C60A N13A 125.1(18) . . ?
N15A C70A C68A 112.0(14) . . ?
O9A C70A C68A 119.7(12) . . ?
O9A C70A N15A 128.4(14) . . ?
C78A C80A Na1 87.4(7) . . ?
O10A C80A Na1 160.4(11) . . ?
O10A C80A C78A 111.5(15) . . ?
O11A C80A Na1 34.9(7) . . ?
O11A C80A C78A 121.8(13) . . ?
O11A C80A O10A 126.7(15) . . ?
O1A N1A C1A 126(2) . . ?
O1A N1A O2A 112(3) . . ?
O2A N1A C1A 123(2) . . ?
N2A C8A C10A 115.8(10) . . ?
C7A C8A C10A 124.2(10) . . ?
C7A C8A N2A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C8A C7A C6A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C5A C6A C7A 120.0 . . ?
O1_1 C6A C7A 122.0(8) . . ?
O1_1 C6A C5A 117.8(8) . . ?
C6A C5A C4A 120.0 . . ?
C9A C5A C6A 120.0 . . ?
C9A C5A C4A 120.0 . . ?
C5A C9A N2A 120.0 . . ?
C5A C9A C1A 120.0 . . ?
C1A C9A N2A 120.0 . . ?
C9A C1A N1A 119.3(11) . . ?
C2A C1A N1A 120.5(11) . . ?
C2A C1A C9A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C10A N3A H3AA 115.6 . . ?
C10A N3A C11A 128.8(11) . . ?
C11A N3A H3AA 115.6 . . ?
N4A C18A C20A 111.1(8) . . ?
C17A C18A C20A 128.5(8) . . ?
C17A C18A N4A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
O1_2 C16A C17A 119.6(6) . . ?
O1_2 C16A C15A 120.3(6) . . ?
C16A C15A C19A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C19A C15A C14A 120.0 . . ?
C15A C19A N4A 120.0 . . ?
C11A C19A N4A 120.0 . . ?
C11A C19A C15A 120.0 . . ?
C19A C11A N3A 111.8(6) . . ?
C19A C11A C12A 120.0 . . ?
C12A C11A N3A 127.4(6) . . ?
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 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C20A N5A H5A 115.9 . . ?
C20A N5A C21A 128.1(10) . . ?
C21A N5A H5A 115.9 . . ?
N6A C28A C30A 114.9(8) . . ?
N6A C28A C27A 120.0 . . ?
C27A C28A C30A 124.4(8) . . ?
C28A C27A H27A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
O1_3 C26A C27A 125.2(7) . . ?
O1_3 C26A C25A 114.5(7) . . ?
C26A C25A C29A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C29A C25A C24A 120.0 . . ?
C25A C29A N6A 120.0 . . ?
C21A C29A N6A 120.0 . . ?
C21A C29A C25A 120.0 . . ?
C29A C21A N5A 111.4(5) . . ?
C29A C21A C22A 120.0 . . ?
C22A C21A N5A 126.9(5) . . ?
C21A C22A H22A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C30A N7A H7AA 115.6 . . ?
C30A N7A C31A 128.8(11) . . ?
C31A N7A H7AA 115.6 . . ?
N8A C38A C40A 116.8(8) . . ?
N8A C38A C37A 120.0 . . ?
C37A C38A C40A 122.9(7) . . ?
C38A C37A H37A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
O1_4 C36A C37A 119.8(6) . . ?
O1_4 C36A C35A 120.2(6) . . ?
C36A C35A C39A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C39A C35A C34A 120.0 . . ?
C35A C39A N8A 120.0 . . ?
C35A C39A C31A 120.0 . . ?
C31A C39A N8A 120.0 . . ?
C39A C31A N7A 112.0(6) . . ?
C32A C31A N7A 126.8(6) . . ?
C32A C31A C39A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C40A N9A H9A 117.0 . . ?
C40A N9A C41A 126.0(9) . . ?
C41A N9A H9A 117.0 . . ?
N10A C48A C50A 116.4(7) . . ?
N10A C48A C47A 120.0 . . ?
C47A C48A C50A 123.5(7) . . ?
C48A C47A H47A 120.0 . . ?
C46A C47A C48A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C47A C46A C45A 120.0 . . ?
C47A C46A O1_5 122.3(5) . . ?
C45A C46A O1_5 117.6(5) . . ?
C46A C45A C44A 120.0 . . ?
C49A C45A C46A 120.0 . . ?
C49A C45A C44A 120.0 . . ?
C45A C49A N10A 120.0 . . ?
C41A C49A N10A 120.0 . . ?
C41A C49A C45A 120.0 . . ?
C49A C41A N9A 114.9(5) . . ?
C49A C41A C42A 120.0 . . ?
C42A C41A N9A 124.9(5) . . ?
C41A C42A H42A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C42A C43A C44A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C43A C44A C45A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C50A N11A H11A 116.5 . . ?
C50A N11A C51A 127.0(11) . . ?
C51A N11A H11A 116.5 . . ?
N12A C58A C60A 113.8(8) . . ?
C57A C58A C60A 125.5(8) . . ?
C57A C58A N12A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C58A C57A C56A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C57A C56A O1_6 118.5(7) . . ?
C55A C56A C57A 120.0 . . ?
C55A C56A O1_6 121.4(7) . . ?
C56A C55A C59A 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C59A C55A C54A 120.0 . . ?
C55A C59A N12A 120.0 . . ?
C51A C59A N12A 120.0 . . ?
C51A C59A C55A 120.0 . . ?
C59A C51A N11A 115.3(6) . . ?
C59A C51A C52A 120.0 . . ?
C52A C51A N11A 124.1(6) . . ?
C51A C52A H52A 120.0 . . ?
C51A C52A C53A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C54A C53A C52A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C60A N13A H13B 114.8 . . ?
C60A N13A C61A 130.5(12) . . ?
C61A N13A H13B 114.8 . . ?
C68A N14A Na1 115.3(3) . . ?
C69A N14A Na1 103.2(2) . . ?
N14A C68A C70A 117.5(8) . . ?
C67A C68A C70A 122.4(8) . . ?
C67A C68A N14A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C66A C67A C68A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C67A C66A C65A 120.0 . . ?
O1_7 C66A C67A 122.4(7) . . ?
O1_7 C66A C65A 117.2(7) . . ?
C66A C65A C69A 120.0 . . ?
C66A C65A C64A 120.0 . . ?
C69A C65A C64A 120.0 . . ?
C65A C69A N14A 120.0 . . ?
C61A C69A N14A 120.0 . . ?
C61A C69A C65A 120.0 . . ?
N13A C61A C69A 112.9(6) . . ?
N13A C61A C62A 125.3(6) . . ?
C62A C61A C69A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C61A C62A C63A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C64A C63A C62A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C63A C64A C65A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C70A N15A H15A 115.6 . . ?
C70A N15A C71A 128.7(11) . . ?
C71A N15A H15A 115.6 . . ?
C78A N16A Na1 105.0(2) . . ?
C79A N16A Na1 130.4(2) . . ?
N16A C78A C80A 116.2(8) . . ?
N16A C78A C77A 120.0 . . ?
C77A C78A C80A 123.6(8) . . ?
C78A C77A H77A 120.0 . . ?
C76A C77A C78A 120.0 . . ?
C76A C77A H77A 120.0 . . ?
C77A C76A C75A 120.0 . . ?
C77A C76A O1_8 121.1(5) . . ?
C75A C76A O1_8 118.8(5) . . ?
C76A C75A C74A 120.0 . . ?
C79A C75A C76A 120.0 . . ?
C79A C75A C74A 120.0 . . ?
C75A C79A N16A 120.0 . . ?
C71A C79A N16A 120.0 . . ?
C71A C79A C75A 120.0 . . ?
C79A C71A N15A 114.2(5) . . ?
C79A C71A C72A 120.0 . . ?
C72A C71A N15A 125.1(5) . . ?
C71A C72A H72A 120.0 . . ?
C73A C72A C71A 120.0 . . ?
C73A C72A H72A 120.0 . . ?
C72A C73A H73A 120.0 . . ?
C72A C73A C74A 120.0 . . ?
C74A C73A H73A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C73A C74A C75A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
Na1 O11A Na2 101.1(5) . . ?
C80A O11A Na1 127.0(10) . . ?
C80A O11A Na2 130.7(9) . . ?
C2C C1C C9C 120.0 . . ?
C2C C1C N1C 118.8(9) . . ?
C9C C1C N1C 121.0(8) . . ?
C1C C2C H2C 120.0 . . ?
C3C C2C C1C 120.0 . . ?
C3C C2C H2C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C4C C3C C2C 120.0 . . ?
C4C C3C H3C 120.0 . . ?
C3C C4C H4C 120.0 . . ?
C3C C4C C5C 120.0 . . ?
C5C C4C H4C 120.0 . . ?
C9C C5C C4C 120.0 . . ?
C5C C9C C1C 120.0 . . ?
C5C C9C N2C 120.0 . . ?
N2C C9C C1C 120.0 . . ?
C8C N2C C9C 120.0 . . ?
N2C C8C C7C 120.0 . . ?
N2C C8C C10C 114.5(11) . . ?
C7C C8C C10C 125.4(11) . . ?
C8C C7C H7C 120.0 . . ?
C6C C7C C8C 120.0 . . ?
C6C C7C H7C 120.0 . . ?
C7C C6C C5C 120.0 . . ?
O1_9 C6C C5C 118.0(8) . . ?
O1_9 C6C C7C 122.0(8) . . ?
N3C C10C C8C 122.7(16) . . ?
O3C C10C C8C 114.6(19) . . ?
O3C C10C N3C 122.6(19) . . ?
C12C C11C C19C 120.0 . . ?
C12C C11C N3C 124.1(7) . . ?
C19C C11C N3C 115.8(7) . . ?
C11C C12C H12C 120.0 . . ?
C11C C12C C13C 120.0 . . ?
C13C C12C H12C 120.0 . . ?
C12C C13C H13C 120.0 . . ?
C14C C13C C12C 120.0 . . ?
C14C C13C H13C 120.0 . . ?
C13C C14C H14C 120.0 . . ?
C15C C14C C13C 120.0 . . ?
C15C C14C H14C 120.0 . . ?
C19C C15C C14C 120.0 . . ?
C15C C19C C11C 120.0 . . ?
N4C C19C C11C 120.0 . . ?
N4C C19C C15C 120.0 . . ?
C19C N4C C18C 120.0 . . ?
N4C C18C C20C 117.1(9) . . ?
C17C C18C N4C 120.0 . . ?
C17C C18C C20C 122.8(9) . . ?
C18C C17C H17C 120.0 . . ?
C18C C17C C16C 120.0 . . ?
C16C C17C H17C 120.0 . . ?
C15C C16C O1_10 120.6(6) . . ?
C17C C16C C15C 120.0 . . ?
C17C C16C O1_10 119.3(6) . . ?
N5C C20C C18C 112.4(14) . . ?
O4C C20C C18C 119.4(14) . . ?
O4C C20C N5C 128.2(14) . . ?
C22C C21C C29C 120.0 . . ?
C22C C21C N5C 126.1(6) . . ?
C29C C21C N5C 112.2(6) . . ?
C21C C22C H22C 120.0 . . ?
C21C C22C C23C 120.0 . . ?
C23C C22C H22C 120.0 . . ?
C22C C23C H23C 120.0 . . ?
C24C C23C C22C 120.0 . . ?
C24C C23C H23C 120.0 . . ?
C23C C24C H24C 120.0 . . ?
C23C C24C C25C 120.0 . . ?
C25C C24C H24C 120.0 . . ?
C24C C25C C29C 120.0 . . ?
C25C C29C C21C 120.0 . . ?
N6C C29C C21C 120.0 . . ?
N6C C29C C25C 120.0 . . ?
C27C N6C C29C 120.0 . . ?
N6C C27C C26C 120.0 . . ?
N6C C27C C30C 118.2(10) . . ?
C26C C27C C30C 121.2(10) . . ?
C27C C26C H26C 120.0 . . ?
C27C C26C C0AA 120.0 . . ?
C0AA C26C H26C 120.0 . . ?
C26C C0AA C25C 120.0 . . ?
O1_11 C0AA C25C 118.3(6) . . ?
O1_11 C0AA C26C 121.5(6) . . ?
N7C C30C C27C 110.4(16) . . ?
O5C C30C C27C 120.3(16) . . ?
O5C C30C N7C 129.1(15) . . ?
C32C C31C C39C 120.0 . . ?
C32C C31C N7C 125.3(7) . . ?
C39C C31C N7C 114.0(7) . . ?
C31C C32C H32C 120.0 . . ?
C33C C32C C31C 120.0 . . ?
C33C C32C H32C 120.0 . . ?
C32C C33C H33C 120.0 . . ?
C32C C33C C34C 120.0 . . ?
C34C C33C H33C 120.0 . . ?
C33C C34C H34C 120.0 . . ?
C35C C34C C33C 120.0 . . ?
C35C C34C H34C 120.0 . . ?
C39C C35C C34C 120.0 . . ?
C35C C39C C31C 120.0 . . ?
N8C C39C C31C 120.0 . . ?
N8C C39C C35C 120.0 . . ?
C39C N8C C38C 120.0 . . ?
N8C C38C C40C 116.6(9) . . ?
C37C C38C N8C 120.0 . . ?
C37C C38C C40C 122.8(9) . . ?
C38C C37C H37C 120.0 . . ?
C38C C37C C36C 120.0 . . ?
C36C C37C H37C 120.0 . . ?
C37C C36C C35C 120.0 . . ?
O1_12 C36C C35C 120.6(9) . . ?
O1_12 C36C C37C 119.1(9) . . ?
N9C C40C C38C 114.9(15) . . ?
O6C C40C C38C 122.2(14) . . ?
O6C C40C N9C 122.9(17) . . ?
C42C C41C C49C 120.0 . . ?
C42C C41C N9C 125.0(7) . . ?
C49C C41C N9C 114.4(7) . . ?
C41C C42C H42C 120.0 . . ?
C43C C42C C41C 120.0 . . ?
C43C C42C H42C 120.0 . . ?
C42C C43C H43C 120.0 . . ?
C42C C43C C44C 120.0 . . ?
C44C C43C H43C 120.0 . . ?
C43C C44C H44C 120.0 . . ?
C45C C44C C43C 120.0 . . ?
C45C C44C H44C 120.0 . . ?
C44C C45C C49C 120.0 . . ?
C45C C49C C41C 120.0 . . ?
N10C C49C C41C 120.0 . . ?
N10C C49C C45C 120.0 . . ?
C49C N10C C48C 120.0 . . ?
N10C C48C C50C 119.1(10) . . ?
C47C C48C N10C 120.0 . . ?
C47C C48C C50C 120.5(10) . . ?
C48C C47C H47C 120.0 . . ?
C46C C47C C48C 120.0 . . ?
C46C C47C H47C 120.0 . . ?
C45C C46C O1_13 118.0(8) . . ?
C47C C46C C45C 120.0 . . ?
C47C C46C O1_13 121.9(8) . . ?
N11C C50C C48C 110.7(14) . . ?
O7C C50C C48C 122.9(14) . . ?
O7C C50C N11C 126.4(14) . . ?
C52C C51C C59C 120.0 . . ?
N11C C51C C52C 125.8(6) . . ?
N11C C51C C59C 113.9(6) . . ?
C51C C52C H52C 120.0 . . ?
C51C C52C C53C 120.0 . . ?
C53C C52C H52C 120.0 . . ?
C52C C53C H53C 120.0 . . ?
C52C C53C C54C 120.0 . . ?
C54C C53C H53C 120.0 . . ?
C53C C54C H54C 120.0 . . ?
C53C C54C C55C 120.0 . . ?
C55C C54C H54C 120.0 . . ?
C59C C55C C54C 120.0 . . ?
C55C C59C C51C 120.0 . . ?
C55C C59C N12C 120.0 . . ?
N12C C59C C51C 120.0 . . ?
C58C N12C C59C 120.0 . . ?
N12C C58C C60C 116.5(8) . . ?
C57C C58C N12C 120.0 . . ?
C57C C58C C60C 122.6(8) . . ?
C58C C57C H57C 120.0 . . ?
C58C C57C C56C 120.0 . . ?
C56C C57C H57C 120.0 . . ?
C55C C56C O1_14 118.0(5) . . ?
C57C C56C C55C 120.0 . . ?
C57C C56C O1_14 121.7(5) . . ?
C58C C60C Na2 104.9(6) . . ?
N13C C60C Na2 106.1(7) . . ?
N13C C60C C58C 116.1(12) . . ?
O8C C60C Na2 57.8(6) . . ?
O8C C60C C58C 121.4(14) . . ?
O8C C60C N13C 122.4(12) . . ?
C62C C61C C69C 120.0 . . ?
C62C C61C N13C 123.5(6) . . ?
C69C C61C N13C 115.3(6) . . ?
C61C C62C H62C 120.0 . . ?
C61C C62C C63C 120.0 . . ?
C63C C62C H62C 120.0 . . ?
C62C C63C H63C 120.0 . . ?
C64C C63C C62C 120.0 . . ?
C64C C63C H63C 120.0 . . ?
C63C C64C H64C 120.0 . . ?
C65C C64C C63C 120.0 . . ?
C65C C64C H64C 120.0 . . ?
C69C C65C C64C 120.0 . . ?
C65C C69C C61C 120.0 . . ?
N14C C69C C61C 120.0 . . ?
N14C C69C C65C 120.0 . . ?
C69C N14C Na1 100.2(2) . . ?
C69C N14C C68C 120.0 . . ?
C68C N14C Na1 111.7(3) . . ?
N14C C68C C70C 117.3(9) . . ?
C67C C68C N14C 120.0 . . ?
C67C C68C C70C 122.4(9) . . ?
C68C C67C H67C 120.0 . . ?
C66C C67C C68C 120.0 . . ?
C66C C67C H67C 120.0 . . ?
C65C C66C O1_15 121.6(7) . . ?
C67C C66C C65C 120.0 . . ?
C67C C66C O1_15 118.0(7) . . ?
N15C C70C C68C 109.3(14) . . ?
O9C C70C C68C 123.4(13) . . ?
O9C C70C N15C 127.1(16) . . ?
C72C C71C C79C 120.7(13) . . ?
C72C C71C N15C 126.0(13) . . ?
N15C C71C C79C 113.1(13) . . ?
C71C C72C H72C 119.6 . . ?
C71C C72C C73C 120.7(14) . . ?
C73C C72C H72C 119.6 . . ?
C72C C73C H73C 119.7 . . ?
C74C C73C C72C 120.5(15) . . ?
C74C C73C H73C 119.7 . . ?
C73C C74C H74C 119.1 . . ?
C73C C74C C75C 121.9(15) . . ?
C75C C74C H74C 119.1 . . ?
C74C C75C C79C 117.9(15) . . ?
C76C C75C C74C 126.1(15) . . ?
C76C C75C C79C 115.9(14) . . ?
C77C C76C C75C 121.3(13) . . ?
C77C C76C O1_16 122.9(16) . . ?
O1_16 C76C C75C 115.7(16) . . ?
C76C C77C H77C 120.4 . . ?
C76C C77C C78C 119.1(15) . . ?
C78C C77C H77C 120.4 . . ?
C77C C78C C80C 121.2(17) . . ?
N16C C78C C77C 124.0(14) . . ?
N16C C78C C80C 114.7(16) . . ?
C71C C79C C75C 118.1(15) . . ?
N16C C79C C71C 118.8(12) . . ?
N16C C79C C75C 123.1(13) . . ?
C78C C80C Na1 85.5(10) . . ?
O10C C80C Na1 156.3(13) . . ?
O10C C80C C78C 114.6(17) . . ?
O11C C80C Na1 37.4(7) . . ?
O11C C80C C78C 122.2(14) . . ?
O11C C80C O10C 123.1(18) . . ?
O1C N1C C1C 113.4(16) . . ?
O2C N1C C1C 124.5(14) . . ?
O2C N1C O1C 122(2) . . ?
C10C N3C C11C 131.0(13) . . ?
C10C N3C H3CA 114.5 . . ?
C11C N3C H3CA 114.5 . . ?
C20C N5C C21C 126.7(11) . . ?
C20C N5C H5C 116.6 . . ?
C21C N5C H5C 116.6 . . ?
C30C N7C H7CA 117.0 . . ?
C31C N7C C30C 125.9(12) . . ?
C31C N7C H7CA 117.0 . . ?
C40C N9C C41C 124.7(12) . . ?
C40C N9C H9C 117.7 . . ?
C41C N9C H9C 117.7 . . ?
C50C N11C H11C 115.6 . . ?
C51C N11C C50C 128.9(10) . . ?
C51C N11C H11C 115.6 . . ?
C60C N13C C61C 130.6(10) . . ?
C60C N13C H13D 114.7 . . ?
C61C N13C H13D 114.7 . . ?
C70C N15C H15C 115.2 . . ?
C71C N15C C70C 129.7(12) . . ?
C71C N15C H15C 115.2 . . ?
C78C N16C Na1 108.5(10) . . ?
C78C N16C C79C 116.3(12) . . ?
C79C N16C Na1 130.9(9) . . ?
C60C O8C Na2 99.0(7) . . ?
Na1 O11C Na2 100.6(5) . . ?
C80C O11C Na1 123.1(10) . . ?
C80C O11C Na2 135.8(11) . . ?
C1R Cl1 Na2 112.8(13) . . ?
Cl1 C1R Cl2 111.2(15) . . ?
Cl1 C1R Cl3 125(3) . . ?
Cl3 C1R Cl2 109.1(17) . . ?
Cl11 C4R Cl10 111.3(10) . . ?
Cl12 C4R Cl10 106.9(10) . . ?
Cl12 C4R Cl11 114.7(11) . . ?
Cl5 C2R Cl4 102.8(14) . . ?
Cl5 C2R Cl6 112.9(14) . . ?
Cl6 C2R Cl4 108.9(14) . . ?
Cl14 C5R Cl13 112.5(19) . . ?
Cl14 C5R Cl15 104.4(18) . . ?
Cl15 C5R Cl13 115.3(18) . . ?
C6A O1_1 C1_1 116.5(12) . . ?
O1_1 C1_1 C2_1 107.8(14) . . ?
C4_1 C2_1 C1_1 104.3(18) . . ?
C3_1 C2_1 C1_1 114.1(16) . . ?
C3_1 C2_1 C4_1 111.3(12) . . ?
C16A O1_2 C1_2 123.1(10) . . ?
O1_2 C1_2 C2_2 112.6(11) . . ?
C4_2 C2_2 C1_2 109.7(13) . . ?
C4_2 C2_2 C3_2 111.5(10) . . ?
C3_2 C2_2 C1_2 107.5(11) . . ?
C26A O1_3 C1_3 120.3(11) . . ?
O1_3 C1_3 C2_3 106.8(12) . . ?
C4_3 C2_3 C1_3 117.9(15) . . ?
C4_3 C2_3 C3_3 111.2(11) . . ?
C3_3 C2_3 C1_3 106.5(14) . . ?
C36A O1_4 C1_4 121.8(9) . . ?
O1_4 C1_4 C2_4 107.8(10) . . ?
C4_4 C2_4 C1_4 107.7(12) . . ?
C4_4 C2_4 C3_4 110.5(10) . . ?
C3_4 C2_4 C1_4 112.8(14) . . ?
C46A O1_5 C1_5 119.7(9) . . ?
O1_5 C1_5 C2_5 107.1(10) . . ?
C4_5 C2_5 C1_5 109.4(14) . . ?
C3_5 C2_5 C1_5 109.0(13) . . ?
C3_5 C2_5 C4_5 109.0(11) . . ?
C56A O1_6 C1_6 119.2(12) . . ?
O1_6 C1_6 C2_6 110.6(16) . . ?
C1_6 C2_6 C3_6 92(2) . . ?
C4_6 C2_6 C1_6 110(2) . . ?
C4_6 C2_6 C3_6 111.6(13) . . ?
C66A O1_7 C1_7 120.5(10) . . ?
O1_7 C1_7 C2_7 106.1(12) . . ?
C4_7 C2_7 C1_7 113.5(15) . . ?
C4_7 C2_7 C3_7 112.0(11) . . ?
C3_7 C2_7 C1_7 109.5(16) . . ?
C76A O1_8 C1_8 118.4(9) . . ?
O1_8 C1_8 C2_8 107.4(12) . . ?
C1_8 C2_8 C4_8 115.1(14) . . ?
C1_8 C2_8 C3_8 112.0(13) . . ?
C4_8 C2_8 C3_8 110.9(10) . . ?
C6C O1_9 C1_9 117.5(11) . . ?
O1_9 C1_9 C2_9 104.2(11) . . ?
C4_9 C2_9 C1_9 111.4(14) . . ?
C3_9 C2_9 C1_9 111.8(16) . . ?
C3_9 C2_9 C4_9 110.0(11) . . ?
C16C O1_10 C1_10 124.2(9) . . ?
O1_10 C1_10 C2_10 109.6(11) . . ?
C1_10 C2_10 C4_10 108.5(13) . . ?
C1_10 C2_10 C3_10 106.2(15) . . ?
C3_10 C2_10 C4_10 113.1(11) . . ?
C0AA O1_11 C1_11 120.4(10) . . ?
O1_11 C1_11 C2_11 119.2(11) . . ?
O1_11 C1_11 C211_11 112.9(16) . . ?
C1_11 C2_11 C3_11 108.5(13) . . ?
C4_11 C2_11 C1_11 109.2(13) . . ?
C4_11 C2_11 C3_11 112.5(11) . . ?
C1_11 C211_11 C311_11 110(2) . . ?
C1_11 C211_11 C411_11 127(3) . . ?
C311_11 C211_11 C411_11 112.4(17) . . ?
C36C O1_12 C1_12 119.1(15) . . ?
O1_12 C1_12 C2_12 107.4(17) . . ?
C4_12 C2_12 C1_12 105.8(18) . . ?
C3_12 C2_12 C1_12 90.2(18) . . ?
C3_12 C2_12 C4_12 110.9(11) . . ?
C1_13 O1_13 C46C 120.0(12) . . ?
O1_13 C1_13 C2_13 113.2(14) . . ?
C1_13 C2_13 C4_13 106.4(15) . . ?
C1_13 C2_13 C3_13 112.9(14) . . ?
C4_13 C2_13 C3_13 107.6(10) . . ?
C56C O1_14 C1_14 115.9(8) . . ?
O1_14 C1_14 C2_14 108.4(11) . . ?
C1_14 C2_14 C4_14 108.4(15) . . ?
C3_14 C2_14 C1_14 110.8(15) . . ?
C3_14 C2_14 C4_14 112.1(11) . . ?
C66C O1_15 C1_15 121.3(9) . . ?
O1_15 C1_15 C2_15 107.0(10) . . ?
C4_15 C2_15 C1_15 115.8(13) . . ?
C4_15 C2_15 C3_15 111.8(11) . . ?
C3_15 C2_15 C1_15 109.9(14) . . ?
C76C O1_16 C1_16 115.5(13) . . ?
O1_16 C1_16 C2_16 109.8(15) . . ?
C1_16 C2_16 C4_16 101(2) . . ?
C1_16 C2_16 C3_16 109(2) . . ?
C3_16 C2_16 C4_16 109.9(13) . . ?
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
Na1 Na2 3.529(7) . ?
Na1 C80A 3.120(19) . ?
Na1 N14A 3.048(7) . ?
Na1 N16A 2.761(7) . ?
Na1 O11A 2.235(11) . ?
Na1 N14C 2.876(7) . ?
Na1 C80C 3.099(18) . ?
Na1 N16C 2.688(12) . ?
Na1 O11C 2.249(11) . ?
Na2 O1W 2.351(12) . ?
Na2 O2W 2.346(13) . ?
Na2 O11A 2.333(12) . ?
Na2 C60C 3.005(13) . ?
Na2 O8C 2.575(9) . ?
Na2 O11C 2.335(11) . ?
Na2 Cl1 3.343(8) . ?
C10A C8A 1.451(16) . ?
C10A N3A 1.339(18) . ?
C10A O3A 1.232(18) . ?
C20A C18A 1.449(14) . ?
C20A N5A 1.339(17) . ?
C20A O4A 1.231(15) . ?
C30A C28A 1.482(18) . ?
C30A N7A 1.383(17) . ?
C30A O5A 1.233(16) . ?
C40A C38A 1.483(13) . ?
C40A N9A 1.369(15) . ?
C40A O6A 1.200(14) . ?
C50A C48A 1.472(13) . ?
C50A N11A 1.307(15) . ?
C50A O7A 1.231(13) . ?
C60A C58A 1.43(2) . ?
C60A N13A 1.317(18) . ?
C60A O8A 1.252(16) . ?
C70A C68A 1.479(16) . ?
C70A N15A 1.331(16) . ?
C70A O9A 1.173(16) . ?
C80A C78A 1.493(16) . ?
C80A O10A 1.273(15) . ?
C80A O11A 1.214(16) . ?
N1A C1A 1.43(3) . ?
N1A O1A 1.12(2) . ?
N1A O2A 1.27(2) . ?
N2A C8A 1.3900 . ?
N2A C9A 1.3900 . ?
C8A C7A 1.3900 . ?
C7A H7A 0.9500 . ?
C7A C6A 1.3900 . ?
C6A C5A 1.3900 . ?
C6A O1_1 1.381(13) . ?
C5A C9A 1.3900 . ?
C5A C4A 1.3900 . ?
C9A C1A 1.3900 . ?
C1A C2A 1.3900 . ?
C2A H2A 0.9500 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
N3A H3AA 0.8800 . ?
N3A C11A 1.391(13) . ?
N4A C18A 1.3900 . ?
N4A C19A 1.3900 . ?
C18A C17A 1.3900 . ?
C17A H17A 0.9500 . ?
C17A C16A 1.3900 . ?
C16A C15A 1.3900 . ?
C16A O1_2 1.351(13) . ?
C15A C19A 1.3900 . ?
C15A C14A 1.3900 . ?
C19A C11A 1.3900 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9500 . ?
C12A C13A 1.3900 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.3900 . ?
C14A H14A 0.9500 . ?
N5A H5A 0.8800 . ?
N5A C21A 1.403(12) . ?
N6A C28A 1.3900 . ?
N6A C29A 1.3900 . ?
C28A C27A 1.3900 . ?
C27A H27A 0.9500 . ?
C27A C26A 1.3900 . ?
C26A C25A 1.3900 . ?
C26A O1_3 1.339(13) . ?
C25A C29A 1.3900 . ?
C25A C24A 1.3900 . ?
C29A C21A 1.3900 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9500 . ?
C22A C23A 1.3900 . ?
C23A H23A 0.9500 . ?
C23A C24A 1.3900 . ?
C24A H24A 0.9500 . ?
N7A H7AA 0.8800 . ?
N7A C31A 1.408(13) . ?
N8A C38A 1.3900 . ?
N8A C39A 1.3900 . ?
C38A C37A 1.3900 . ?
C37A H37A 0.9500 . ?
C37A C36A 1.3900 . ?
C36A C35A 1.3900 . ?
C36A O1_4 1.378(11) . ?
C35A C39A 1.3900 . ?
C35A C34A 1.3900 . ?
C39A C31A 1.3900 . ?
C31A C32A 1.3900 . ?
C32A H32A 0.9500 . ?
C32A C33A 1.3900 . ?
C33A H33A 0.9500 . ?
C33A C34A 1.3900 . ?
C34A H34A 0.9500 . ?
N9A H9A 0.8800 . ?
N9A C41A 1.411(11) . ?
N10A C48A 1.3900 . ?
N10A C49A 1.3900 . ?
C48A C47A 1.3900 . ?
C47A H47A 0.9500 . ?
C47A C46A 1.3900 . ?
C46A C45A 1.3900 . ?
C46A O1_5 1.391(11) . ?
C45A C49A 1.3900 . ?
C45A C44A 1.3900 . ?
C49A C41A 1.3900 . ?
C41A C42A 1.3900 . ?
C42A H42A 0.9500 . ?
C42A C43A 1.3900 . ?
C43A H43A 0.9500 . ?
C43A C44A 1.3900 . ?
C44A H44A 0.9500 . ?
N11A H11A 0.8800 . ?
N11A C51A 1.445(11) . ?
N12A C58A 1.3900 . ?
N12A C59A 1.3900 . ?
C58A C57A 1.3900 . ?
C57A H57A 0.9500 . ?
C57A C56A 1.3900 . ?
C56A C55A 1.3900 . ?
C56A O1_6 1.395(13) . ?
C55A C59A 1.3900 . ?
C55A C54A 1.3900 . ?
C59A C51A 1.3900 . ?
C51A C52A 1.3900 . ?
C52A H52A 0.9500 . ?
C52A C53A 1.3900 . ?
C53A H53A 0.9500 . ?
C53A C54A 1.3900 . ?
C54A H54A 0.9500 . ?
N13A H13B 0.8800 . ?
N13A C61A 1.370(14) . ?
N14A C68A 1.3900 . ?
N14A C69A 1.3900 . ?
C68A C67A 1.3900 . ?
C67A H67A 0.9500 . ?
C67A C66A 1.3900 . ?
C66A C65A 1.3900 . ?
C66A O1_7 1.358(12) . ?
C65A C69A 1.3900 . ?
C65A C64A 1.3900 . ?
C69A C61A 1.3900 . ?
C61A C62A 1.3900 . ?
C62A H62A 0.9500 . ?
C62A C63A 1.3900 . ?
C63A H63A 0.9500 . ?
C63A C64A 1.3900 . ?
C64A H64A 0.9500 . ?
N15A H15A 0.8800 . ?
N15A C71A 1.448(12) . ?
N16A C78A 1.3900 . ?
N16A C79A 1.3900 . ?
C78A C77A 1.3900 . ?
C77A H77A 0.9500 . ?
C77A C76A 1.3900 . ?
C76A C75A 1.3900 . ?
C76A O1_8 1.396(11) . ?
C75A C79A 1.3900 . ?
C75A C74A 1.3900 . ?
C79A C71A 1.3900 . ?
C71A C72A 1.3900 . ?
C72A H72A 0.9500 . ?
C72A C73A 1.3900 . ?
C73A H73A 0.9500 . ?
C73A C74A 1.3900 . ?
C74A H74A 0.9500 . ?
C1C C2C 1.3900 . ?
C1C C9C 1.3900 . ?
C1C N1C 1.50(2) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.3900 . ?
C3C H3C 0.9500 . ?
C3C C4C 1.3900 . ?
C4C H4C 0.9500 . ?
C4C C5C 1.3900 . ?
C5C C9C 1.3900 . ?
C5C C6C 1.3900 . ?
C9C N2C 1.3900 . ?
N2C C8C 1.3900 . ?
C8C C7C 1.3900 . ?
C8C C10C 1.48(2) . ?
C7C H7C 0.9500 . ?
C7C C6C 1.3900 . ?
C6C O1_9 1.329(14) . ?
C10C N3C 1.38(2) . ?
C10C O3C 1.264(19) . ?
C11C C12C 1.3900 . ?
C11C C19C 1.3900 . ?
C11C N3C 1.391(15) . ?
C12C H12C 0.9500 . ?
C12C C13C 1.3900 . ?
C13C H13C 0.9500 . ?
C13C C14C 1.3900 . ?
C14C H14C 0.9500 . ?
C14C C15C 1.3900 . ?
C15C C19C 1.3900 . ?
C15C C16C 1.3900 . ?
C19C N4C 1.3900 . ?
N4C C18C 1.3900 . ?
C18C C17C 1.3900 . ?
C18C C20C 1.451(15) . ?
C17C H17C 0.9500 . ?
C17C C16C 1.3900 . ?
C16C O1_10 1.393(11) . ?
C20C N5C 1.364(18) . ?
C20C O4C 1.205(17) . ?
C21C C22C 1.3900 . ?
C21C C29C 1.3900 . ?
C21C N5C 1.405(12) . ?
C22C H22C 0.9500 . ?
C22C C23C 1.3900 . ?
C23C H23C 0.9500 . ?
C23C C24C 1.3900 . ?
C24C H24C 0.9500 . ?
C24C C25C 1.3900 . ?
C25C C29C 1.3900 . ?
C25C C0AA 1.3900 . ?
C29C N6C 1.3900 . ?
N6C C27C 1.3900 . ?
C27C C26C 1.3900 . ?
C27C C30C 1.493(17) . ?
C26C H26C 0.9500 . ?
C26C C0AA 1.3900 . ?
C0AA O1_11 1.347(11) . ?
C30C N7C 1.41(2) . ?
C30C O5C 1.165(18) . ?
C31C C32C 1.3900 . ?
C31C C39C 1.3900 . ?
C31C N7C 1.393(14) . ?
C32C H32C 0.9500 . ?
C32C C33C 1.3900 . ?
C33C H33C 0.9500 . ?
C33C C34C 1.3900 . ?
C34C H34C 0.9500 . ?
C34C C35C 1.3900 . ?
C35C C39C 1.3900 . ?
C35C C36C 1.3900 . ?
C39C N8C 1.3900 . ?
N8C C38C 1.3900 . ?
C38C C37C 1.3900 . ?
C38C C40C 1.400(19) . ?
C37C H37C 0.9500 . ?
C37C C36C 1.3900 . ?
C36C O1_12 1.368(19) . ?
C40C N9C 1.355(17) . ?
C40C O6C 1.226(16) . ?
C41C C42C 1.3900 . ?
C41C C49C 1.3900 . ?
C41C N9C 1.462(15) . ?
C42C H42C 0.9500 . ?
C42C C43C 1.3900 . ?
C43C H43C 0.9500 . ?
C43C C44C 1.3900 . ?
C44C H44C 0.9500 . ?
C44C C45C 1.3900 . ?
C45C C49C 1.3900 . ?
C45C C46C 1.3900 . ?
C49C N10C 1.3900 . ?
N10C C48C 1.3900 . ?
C48C C47C 1.3900 . ?
C48C C50C 1.469(16) . ?
C47C H47C 0.9500 . ?
C47C C46C 1.3900 . ?
C46C O1_13 1.409(15) . ?
C50C N11C 1.386(17) . ?
C50C O7C 1.185(16) . ?
C51C C52C 1.3900 . ?
C51C C59C 1.3900 . ?
C51C N11C 1.385(12) . ?
C52C H52C 0.9500 . ?
C52C C53C 1.3900 . ?
C53C H53C 0.9500 . ?
C53C C54C 1.3900 . ?
C54C H54C 0.9500 . ?
C54C C55C 1.3900 . ?
C55C C59C 1.3900 . ?
C55C C56C 1.3900 . ?
C59C N12C 1.3900 . ?
N12C C58C 1.3900 . ?
C58C C57C 1.3900 . ?
C58C C60C 1.437(14) . ?
C57C H57C 0.9500 . ?
C57C C56C 1.3900 . ?
C56C O1_14 1.395(10) . ?
C60C N13C 1.330(15) . ?
C60C O8C 1.196(13) . ?
C61C C62C 1.3900 . ?
C61C C69C 1.3900 . ?
C61C N13C 1.397(13) . ?
C62C H62C 0.9500 . ?
C62C C63C 1.3900 . ?
C63C H63C 0.9500 . ?
C63C C64C 1.3900 . ?
C64C H64C 0.9500 . ?
C64C C65C 1.3900 . ?
C65C C69C 1.3900 . ?
C65C C66C 1.3900 . ?
C69C N14C 1.3900 . ?
N14C C68C 1.3900 . ?
C68C C67C 1.3900 . ?
C68C C70C 1.488(19) . ?
C67C H67C 0.9500 . ?
C67C C66C 1.3900 . ?
C66C O1_15 1.404(11) . ?
C70C N15C 1.400(17) . ?
C70C O9C 1.188(17) . ?
C71C C72C 1.365(18) . ?
C71C C79C 1.421(18) . ?
C71C N15C 1.388(15) . ?
C72C H72C 0.9500 . ?
C72C C73C 1.383(18) . ?
C73C H73C 0.9500 . ?
C73C C74C 1.36(2) . ?
C74C H74C 0.9500 . ?
C74C C75C 1.40(2) . ?
C75C C76C 1.361(19) . ?
C75C C79C 1.448(19) . ?
C76C C77C 1.330(19) . ?
C76C O1_16 1.341(16) . ?
C77C H77C 0.9500 . ?
C77C C78C 1.404(19) . ?
C78C C80C 1.51(2) . ?
C78C N16C 1.307(17) . ?
C79C N16C 1.349(16) . ?
C80C O10C 1.242(14) . ?
C80C O11C 1.232(17) . ?
N1C O1C 1.266(16) . ?
N1C O2C 1.146(19) . ?
N3C H3CA 0.8800 . ?
N5C H5C 0.8800 . ?
N7C H7CA 0.8800 . ?
N9C H9C 0.8800 . ?
N11C H11C 0.8800 . ?
N13C H13D 0.8800 . ?
N15C H15C 0.8800 . ?
Cl1 C1R 1.58(3) . ?
Cl2 C1R 1.97(4) . ?
Cl3 C1R 1.62(2) . ?
Cl10 C4R 1.733(18) . ?
Cl11 C4R 1.706(19) . ?
Cl12 C4R 1.705(19) . ?
Cl4 C2R 1.86(3) . ?
Cl5 C2R 1.60(2) . ?
Cl6 C2R 1.68(2) . ?
Cl13 C5R 1.71(3) . ?
Cl14 C5R 1.67(3) . ?
Cl15 C5R 1.69(3) . ?
O1_1 C1_1 1.412(9) . ?
C1_1 C2_1 1.5102(11) . ?
C2_1 C4_1 1.5100(11) . ?
C2_1 C3_1 1.5101(11) . ?
O1_2 C1_2 1.406(9) . ?
C1_2 C2_2 1.5102(11) . ?
C2_2 C4_2 1.5100(11) . ?
C2_2 C3_2 1.5100(11) . ?
O1_3 C1_3 1.415(9) . ?
C1_3 C2_3 1.5102(11) . ?
C2_3 C4_3 1.5101(11) . ?
C2_3 C3_3 1.5100(11) . ?
O1_4 C1_4 1.390(9) . ?
C1_4 C2_4 1.5102(11) . ?
C2_4 C4_4 1.5100(11) . ?
C2_4 C3_4 1.5101(11) . ?
O1_5 C1_5 1.426(9) . ?
C1_5 C2_5 1.5101(11) . ?
C2_5 C4_5 1.5102(11) . ?
C2_5 C3_5 1.5101(11) . ?
O1_6 C1_6 1.418(10) . ?
C1_6 C2_6 1.5100(11) . ?
C2_6 C4_6 1.5101(11) . ?
C2_6 C3_6 1.5101(12) . ?
O1_7 C1_7 1.410(9) . ?
C1_7 C2_7 1.5101(11) . ?
C2_7 C4_7 1.5101(11) . ?
C2_7 C3_7 1.5101(11) . ?
O1_8 C1_8 1.418(9) . ?
C1_8 C2_8 1.5101(11) . ?
C2_8 C4_8 1.5101(11) . ?
C2_8 C3_8 1.5100(11) . ?
O1_9 C1_9 1.420(9) . ?
C1_9 C2_9 1.5100(11) . ?
C2_9 C4_9 1.5101(11) . ?
C2_9 C3_9 1.5100(11) . ?
O1_10 C1_10 1.397(9) . ?
C1_10 C2_10 1.5100(11) . ?
C2_10 C4_10 1.5099(11) . ?
C2_10 C3_10 1.5101(11) . ?
O1_11 C1_11 1.401(9) . ?
C1_11 C2_11 1.5098(11) . ?
C1_11 C211_11 1.490(18) . ?
C2_11 C4_11 1.5100(11) . ?
C2_11 C3_11 1.5100(11) . ?
C311_11 C211_11 1.495(19) . ?
C211_11 C411_11 1.517(19) . ?
O1_12 C1_12 1.412(10) . ?
C1_12 C2_12 1.5101(11) . ?
C2_12 C4_12 1.5101(11) . ?
C2_12 C3_12 1.5101(11) . ?
O1_13 C1_13 1.404(9) . ?
C1_13 C2_13 1.5102(11) . ?
C2_13 C4_13 1.5100(11) . ?
C2_13 C3_13 1.5101(11) . ?
O1_14 C1_14 1.410(9) . ?
C1_14 C2_14 1.5101(11) . ?
C2_14 C4_14 1.5100(11) . ?
C2_14 C3_14 1.5100(11) . ?
O1_15 C1_15 1.407(8) . ?
C1_15 C2_15 1.5100(11) . ?
C2_15 C4_15 1.5102(11) . ?
C2_15 C3_15 1.5101(11) . ?
O1_16 C1_16 1.410(9) . ?
C1_16 C2_16 1.5101(11) . ?
C2_16 C4_16 1.5100(11) . ?
C2_16 C3_16 1.5101(11) . ?
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
Na1 C80A C78A N16A -14.8(4) . . . . ?
Na1 C80A C78A C77A 160.8(3) . . . . ?
Na1 C80A O11A Na2 -165.3(13) . . . . ?
Na1 N14A C68A C70A 52.5(6) . . . . ?
Na1 N14A C68A C67A -124.4(3) . . . . ?
Na1 N14A C69A C65A 130.0(3) . . . . ?
Na1 N14A C69A C61A -50.0(3) . . . . ?
Na1 N16A C78A C80A 17.4(5) . . . . ?
Na1 N16A C78A C77A -158.4(3) . . . . ?
Na1 N16A C79A C75A 152.2(4) . . . . ?
Na1 N16A C79A C71A -27.8(4) . . . . ?
Na1 N14C C68C C67C -116.8(3) . . . . ?
Na1 N14C C68C C70C 57.0(6) . . . . ?
Na1 C80C O11C Na2 -170.4(13) . . . . ?
Na2 C60C N13C C61C -68.3(10) . . . . ?
Na2 Cl1 C1R Cl2 -63.6(12) . . . . ?
Na2 Cl1 C1R Cl3 162.2(13) . . . . ?
C10A C8A C7A C6A -179.0(7) . . . . ?
C10A N3A C11A C19A 179.6(8) . . . . ?
C10A N3A C11A C12A -10.5(12) . . . . ?
C20A C18A C17A C16A -171.7(7) . . . . ?
C20A N5A C21A C29A -169.4(9) . . . . ?
C20A N5A C21A C22A -4.2(13) . . . . ?
C30A C28A C27A C26A -169.9(6) . . . . ?
C30A N7A C31A C39A -176.5(8) . . . . ?
C30A N7A C31A C32A -9.3(12) . . . . ?
C40A C38A C37A C36A -174.1(6) . . . . ?
C40A N9A C41A C49A 178.1(7) . . . . ?
C40A N9A C41A C42A -6.8(10) . . . . ?
C50A C48A C47A C46A -178.2(6) . . . . ?
C50A N11A C51A C59A 174.3(8) . . . . ?
C50A N11A C51A C52A -14.2(11) . . . . ?
C60A C58A C57A C56A -169.8(8) . . . . ?
C60A N13A C61A C69A 177.9(9) . . . . ?
C60A N13A C61A C62A -17.7(13) . . . . ?
C70A C68A C67A C66A -176.7(7) . . . . ?
C70A N15A C71A C79A -179.9(9) . . . . ?
C70A N15A C71A C72A -9.6(12) . . . . ?
C80A C78A C77A C76A -175.5(7) . . . . ?
N1A C1A C2A C3A -174.7(13) . . . . ?
N2A C8A C7A C6A 0.0 . . . . ?
N2A C9A C1A N1A -5.3(13) . . . . ?
N2A C9A C1A C2A 180.0 . . . . ?
C8A C10A N3A C11A 178.0(8) . . . . ?
C8A N2A C9A C5A 0.0 . . . . ?
C8A N2A C9A C1A 180.0 . . . . ?
C8A C7A C6A C5A 0.0 . . . . ?
C8A C7A C6A O1_1 175.1(8) . . . . ?
C7A C6A C5A C9A 0.0 . . . . ?
C7A C6A C5A C4A 180.0 . . . . ?
C7A C6A O1_1 C1_1 -0.4(15) . . . . ?
C6A C5A C9A N2A 0.0 . . . . ?
C6A C5A C9A C1A 180.0 . . . . ?
C6A C5A C4A C3A 180.0 . . . . ?
C6A O1_1 C1_1 C2_1 -179.2(13) . . . . ?
C5A C6A O1_1 C1_1 174.8(11) . . . . ?
C5A C9A C1A N1A 174.7(13) . . . . ?
C5A C9A C1A C2A 0.0 . . . . ?
C9A N2A C8A C10A 179.0(7) . . . . ?
C9A N2A C8A C7A 0.0 . . . . ?
C9A C5A C4A C3A 0.0 . . . . ?
C9A C1A C2A C3A 0.0 . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C4A C5A C9A N2A 180.0 . . . . ?
C4A C5A C9A C1A 0.0 . . . . ?
N3A C10A C8A N2A -23.2(10) . . . . ?
N3A C10A C8A C7A 155.8(7) . . . . ?
N3A C11A C12A C13A -169.1(6) . . . . ?
N4A C18A C17A C16A 0.0 . . . . ?
N4A C19A C11A N3A -9.3(5) . . . . ?
N4A C19A C11A C12A 180.0 . . . . ?
C18A C20A N5A C21A 175.3(8) . . . . ?
C18A N4A C19A C15A 0.0 . . . . ?
C18A N4A C19A C11A 180.0 . . . . ?
C18A C17A C16A C15A 0.0 . . . . ?
C18A C17A C16A O1_2 -178.0(7) . . . . ?
C17A C16A C15A C19A 0.0 . . . . ?
C17A C16A C15A C14A 180.0 . . . . ?
C17A C16A O1_2 C1_2 4.1(15) . . . . ?
C16A C15A C19A N4A 0.0 . . . . ?
C16A C15A C19A C11A 180.0 . . . . ?
C16A C15A C14A C13A 180.0 . . . . ?
C16A O1_2 C1_2 C2_2 176.2(11) . . . . ?
C15A C16A O1_2 C1_2 -173.9(11) . . . . ?
C15A C19A C11A N3A 170.7(5) . . . . ?
C15A C19A C11A C12A 0.0 . . . . ?
C19A N4A C18A C20A 173.1(6) . . . . ?
C19A N4A C18A C17A 0.0 . . . . ?
C19A C15A C14A C13A 0.0 . . . . ?
C19A C11A C12A C13A 0.0 . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C14A C15A C19A N4A 180.0 . . . . ?
C14A C15A C19A C11A 0.0 . . . . ?
N5A C20A C18A N4A -17.0(11) . . . . ?
N5A C20A C18A C17A 155.3(8) . . . . ?
N5A C21A C22A C23A -164.1(7) . . . . ?
N6A C28A C27A C26A 0.0 . . . . ?
N6A C29A C21A N5A -13.6(6) . . . . ?
N6A C29A C21A C22A 180.0 . . . . ?
C28A C30A N7A C31A 174.5(7) . . . . ?
C28A N6A C29A C25A 0.0 . . . . ?
C28A N6A C29A C21A 180.0 . . . . ?
C28A C27A C26A C25A 0.0 . . . . ?
C28A C27A C26A O1_3 -172.5(8) . . . . ?
C27A C26A C25A C29A 0.0 . . . . ?
C27A C26A C25A C24A 180.0 . . . . ?
C27A C26A O1_3 C1_3 -0.2(15) . . . . ?
C26A C25A C29A N6A 0.0 . . . . ?
C26A C25A C29A C21A 180.0 . . . . ?
C26A C25A C24A C23A 180.0 . . . . ?
C26A O1_3 C1_3 C2_3 167.7(11) . . . . ?
C25A C26A O1_3 C1_3 -173.1(10) . . . . ?
C25A C29A C21A N5A 166.4(6) . . . . ?
C25A C29A C21A C22A 0.0 . . . . ?
C29A N6A C28A C30A 170.8(6) . . . . ?
C29A N6A C28A C27A 0.0 . . . . ?
C29A C25A C24A C23A 0.0 . . . . ?
C29A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C24A C25A C29A N6A 180.0 . . . . ?
C24A C25A C29A C21A 0.0 . . . . ?
N7A C30A C28A N6A -6.0(10) . . . . ?
N7A C30A C28A C27A 164.3(6) . . . . ?
N7A C31A C32A C33A -166.3(7) . . . . ?
N8A C38A C37A C36A 0.0 . . . . ?
N8A C39A C31A N7A -11.8(6) . . . . ?
N8A C39A C31A C32A 180.0 . . . . ?
C38A C40A N9A C41A 175.8(7) . . . . ?
C38A N8A C39A C35A 0.0 . . . . ?
C38A N8A C39A C31A 180.0 . . . . ?
C38A C37A C36A C35A 0.0 . . . . ?
C38A C37A C36A O1_4 -177.1(7) . . . . ?
C37A C36A C35A C39A 0.0 . . . . ?
C37A C36A C35A C34A 180.0 . . . . ?
C37A C36A O1_4 C1_4 -2.3(12) . . . . ?
C36A C35A C39A N8A 0.0 . . . . ?
C36A C35A C39A C31A 180.0 . . . . ?
C36A C35A C34A C33A 180.0 . . . . ?
C36A O1_4 C1_4 C2_4 177.5(10) . . . . ?
C35A C36A O1_4 C1_4 -179.4(9) . . . . ?
C35A C39A C31A N7A 168.2(6) . . . . ?
C35A C39A C31A C32A 0.0 . . . . ?
C39A N8A C38A C40A 174.5(6) . . . . ?
C39A N8A C38A C37A 0.0 . . . . ?
C39A C35A C34A C33A 0.0 . . . . ?
C39A C31A C32A C33A 0.0 . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C34A C35A C39A N8A 180.0 . . . . ?
C34A C35A C39A C31A 0.0 . . . . ?
N9A C40A C38A N8A -10.9(9) . . . . ?
N9A C40A C38A C37A 163.4(6) . . . . ?
N9A C41A C42A C43A -174.9(6) . . . . ?
N10A C48A C47A C46A 0.0 . . . . ?
N10A C49A C41A N9A -4.6(5) . . . . ?
N10A C49A C41A C42A 180.0 . . . . ?
C48A C50A N11A C51A -179.8(7) . . . . ?
C48A N10A C49A C45A 0.0 . . . . ?
C48A N10A C49A C41A 180.0 . . . . ?
C48A C47A C46A C45A 0.0 . . . . ?
C48A C47A C46A O1_5 177.1(7) . . . . ?
C47A C46A C45A C49A 0.0 . . . . ?
C47A C46A C45A C44A 180.0 . . . . ?
C47A C46A O1_5 C1_5 -3.6(13) . . . . ?
C46A C45A C49A N10A 0.0 . . . . ?
C46A C45A C49A C41A 180.0 . . . . ?
C46A C45A C44A C43A 180.0 . . . . ?
C46A O1_5 C1_5 C2_5 -176.2(10) . . . . ?
C45A C46A O1_5 C1_5 173.5(9) . . . . ?
C45A C49A C41A N9A 175.4(5) . . . . ?
C45A C49A C41A C42A 0.0 . . . . ?
C49A N10A C48A C50A 178.3(6) . . . . ?
C49A N10A C48A C47A 0.0 . . . . ?
C49A C45A C44A C43A 0.0 . . . . ?
C49A C41A C42A C43A 0.0 . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
C42A C43A C44A C45A 0.0 . . . . ?
C44A C45A C49A N10A 180.0 . . . . ?
C44A C45A C49A C41A 0.0 . . . . ?
N11A C50A C48A N10A -13.2(10) . . . . ?
N11A C50A C48A C47A 165.1(6) . . . . ?
N11A C51A C52A C53A -171.1(6) . . . . ?
N12A C58A C57A C56A 0.0 . . . . ?
N12A C59A C51A N11A -8.1(6) . . . . ?
N12A C59A C51A C52A 180.0 . . . . ?
C58A C60A N13A C61A 172.2(8) . . . . ?
C58A N12A C59A C55A 0.0 . . . . ?
C58A N12A C59A C51A 180.0 . . . . ?
C58A C57A C56A C55A 0.0 . . . . ?
C58A C57A C56A O1_6 -175.8(8) . . . . ?
C57A C56A C55A C59A 0.0 . . . . ?
C57A C56A C55A C54A 180.0 . . . . ?
C57A C56A O1_6 C1_6 -1.9(17) . . . . ?
C56A C55A C59A N12A 0.0 . . . . ?
C56A C55A C59A C51A 180.0 . . . . ?
C56A C55A C54A C53A 180.0 . . . . ?
C56A O1_6 C1_6 C2_6 -174.4(14) . . . . ?
C55A C56A O1_6 C1_6 -177.6(13) . . . . ?
C55A C59A C51A N11A 171.9(6) . . . . ?
C55A C59A C51A C52A 0.0 . . . . ?
C59A N12A C58A C60A 170.9(7) . . . . ?
C59A N12A C58A C57A 0.0 . . . . ?
C59A C55A C54A C53A 0.0 . . . . ?
C59A C51A C52A C53A 0.0 . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C54A C55A C59A N12A 180.0 . . . . ?
C54A C55A C59A C51A 0.0 . . . . ?
N13A C60A C58A N12A -5.1(12) . . . . ?
N13A C60A C58A C57A 165.2(7) . . . . ?
N13A C61A C62A C63A -163.4(7) . . . . ?
N14A C68A C67A C66A 0.0 . . . . ?
N14A C69A C61A N13A -14.6(6) . . . . ?
N14A C69A C61A C62A 180.0 . . . . ?
C68A C70A N15A C71A 174.3(7) . . . . ?
C68A N14A C69A C65A 0.0 . . . . ?
C68A N14A C69A C61A 180.0 . . . . ?
C68A C67A C66A C65A 0.0 . . . . ?
C68A C67A C66A O1_7 -172.6(7) . . . . ?
C67A C66A C65A C69A 0.0 . . . . ?
C67A C66A C65A C64A 180.0 . . . . ?
C67A C66A O1_7 C1_7 0.5(13) . . . . ?
C66A C65A C69A N14A 0.0 . . . . ?
C66A C65A C69A C61A 180.0 . . . . ?
C66A C65A C64A C63A 180.0 . . . . ?
C66A O1_7 C1_7 C2_7 169.4(11) . . . . ?
C65A C66A O1_7 C1_7 -172.4(10) . . . . ?
C65A C69A C61A N13A 165.4(6) . . . . ?
C65A C69A C61A C62A 0.0 . . . . ?
C69A N14A C68A C70A 176.8(6) . . . . ?
C69A N14A C68A C67A 0.0 . . . . ?
C69A C65A C64A C63A 0.0 . . . . ?
C69A C61A C62A C63A 0.0 . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C63A C64A C65A 0.0 . . . . ?
C64A C65A C69A N14A 180.0 . . . . ?
C64A C65A C69A C61A 0.0 . . . . ?
N15A C70A C68A N14A -6.7(11) . . . . ?
N15A C70A C68A C67A 170.0(6) . . . . ?
N15A C71A C72A C73A -169.8(6) . . . . ?
N16A C78A C77A C76A 0.0 . . . . ?
N16A C79A C71A N15A -9.2(5) . . . . ?
N16A C79A C71A C72A 180.0 . . . . ?
C78A C80A O11A Na1 -10.7(14) . . . . ?
C78A C80A O11A Na2 -176.1(6) . . . . ?
C78A N16A C79A C75A 0.0 . . . . ?
C78A N16A C79A C71A 180.0 . . . . ?
C78A C77A C76A C75A 0.0 . . . . ?
C78A C77A C76A O1_8 -176.0(7) . . . . ?
C77A C76A C75A C79A 0.0 . . . . ?
C77A C76A C75A C74A 180.0 . . . . ?
C77A C76A O1_8 C1_8 -9.9(12) . . . . ?
C76A C75A C79A N16A 0.0 . . . . ?
C76A C75A C79A C71A 180.0 . . . . ?
C76A C75A C74A C73A 180.0 . . . . ?
C76A O1_8 C1_8 C2_8 -176.5(10) . . . . ?
C75A C76A O1_8 C1_8 174.1(9) . . . . ?
C75A C79A C71A N15A 170.8(5) . . . . ?
C75A C79A C71A C72A 0.0 . . . . ?
C79A N16A C78A C80A 175.8(6) . . . . ?
C79A N16A C78A C77A 0.0 . . . . ?
C79A C75A C74A C73A 0.0 . . . . ?
C79A C71A C72A C73A 0.0 . . . . ?
C71A C72A C73A C74A 0.0 . . . . ?
C72A C73A C74A C75A 0.0 . . . . ?
C74A C75A C79A N16A 180.0 . . . . ?
C74A C75A C79A C71A 0.0 . . . . ?
O1A N1A C1A C9A 61(3) . . . . ?
O1A N1A C1A C2A -124(3) . . . . ?
O2A N1A C1A C9A -117(2) . . . . ?
O2A N1A C1A C2A 57(3) . . . . ?
O3A C10A C8A N2A 157.8(9) . . . . ?
O3A C10A C8A C7A -23.2(13) . . . . ?
O3A C10A N3A C11A -3.1(18) . . . . ?
O4A C20A C18A N4A 162.7(9) . . . . ?
O4A C20A C18A C17A -25.0(13) . . . . ?
O4A C20A N5A C21A -4.3(19) . . . . ?
O5A C30A C28A N6A 174.1(8) . . . . ?
O5A C30A C28A C27A -15.5(12) . . . . ?
O5A C30A N7A C31A -5.6(17) . . . . ?
O6A C40A C38A N8A 171.3(7) . . . . ?
O6A C40A C38A C37A -14.4(11) . . . . ?
O6A C40A N9A C41A -6.6(16) . . . . ?
O7A C50A C48A N10A 166.2(6) . . . . ?
O7A C50A C48A C47A -15.5(11) . . . . ?
O7A C50A N11A C51A 0.9(16) . . . . ?
O8A C60A C58A N12A 173.4(8) . . . . ?
O8A C60A C58A C57A -16.3(13) . . . . ?
O8A C60A N13A C61A -6.1(19) . . . . ?
O9A C70A C68A N14A 173.4(9) . . . . ?
O9A C70A C68A C67A -9.9(14) . . . . ?
O9A C70A N15A C71A -5.8(19) . . . . ?
O10A C80A C78A N16A 170.7(7) . . . . ?
O10A C80A C78A C77A -13.6(11) . . . . ?
O10A C80A O11A Na1 169.9(8) . . . . ?
O10A C80A O11A Na2 4.6(17) . . . . ?
O11A C80A C78A N16A -8.7(12) . . . . ?
O11A C80A C78A C77A 167.0(8) . . . . ?
C1C C2C C3C C4C 0.0 . . . . ?
C1C C9C N2C C8C 180.0 . . . . ?
C2C C1C C9C C5C 0.0 . . . . ?
C2C C1C C9C N2C 180.0 . . . . ?
C2C C1C N1C O1C 31.1(13) . . . . ?
C2C C1C N1C O2C -147.6(12) . . . . ?
C2C C3C C4C C5C 0.0 . . . . ?
C3C C4C C5C C9C 0.0 . . . . ?
C3C C4C C5C C6C 180.0 . . . . ?
C4C C5C C9C C1C 0.0 . . . . ?
C4C C5C C9C N2C 180.0 . . . . ?
C4C C5C C6C C7C 180.0 . . . . ?
C4C C5C C6C O1_9 2.3(9) . . . . ?
C5C C9C N2C C8C 0.0 . . . . ?
C5C C6C O1_9 C1_9 171.3(10) . . . . ?
C9C C1C C2C C3C 0.0 . . . . ?
C9C C1C N1C O1C -144.6(9) . . . . ?
C9C C1C N1C O2C 36.7(17) . . . . ?
C9C C5C C6C C7C 0.0 . . . . ?
C9C C5C C6C O1_9 -177.7(9) . . . . ?
C9C N2C C8C C7C 0.0 . . . . ?
C9C N2C C8C C10C 176.7(7) . . . . ?
N2C C8C C7C C6C 0.0 . . . . ?
N2C C8C C10C N3C -9.7(15) . . . . ?
N2C C8C C10C O3C 169.1(9) . . . . ?
C8C C7C C6C C5C 0.0 . . . . ?
C8C C7C C6C O1_9 177.6(9) . . . . ?
C8C C10C N3C C11C 179.5(8) . . . . ?
C7C C8C C10C N3C 166.8(9) . . . . ?
C7C C8C C10C O3C -14.4(15) . . . . ?
C7C C6C O1_9 C1_9 -6.3(15) . . . . ?
C6C C5C C9C C1C 180.0 . . . . ?
C6C C5C C9C N2C 0.0 . . . . ?
C6C O1_9 C1_9 C2_9 -179.0(12) . . . . ?
C10C C8C C7C C6C -176.3(8) . . . . ?
C11C C12C C13C C14C 0.0 . . . . ?
C11C C19C N4C C18C 180.0 . . . . ?
C12C C11C C19C C15C 0.0 . . . . ?
C12C C11C C19C N4C 180.0 . . . . ?
C12C C11C N3C C10C -17.5(15) . . . . ?
C12C C13C C14C C15C 0.0 . . . . ?
C13C C14C C15C C19C 0.0 . . . . ?
C13C C14C C15C C16C 180.0 . . . . ?
C14C C15C C19C C11C 0.0 . . . . ?
C14C C15C C19C N4C 180.0 . . . . ?
C14C C15C C16C C17C 180.0 . . . . ?
C14C C15C C16C O1_10 1.7(6) . . . . ?
C15C C19C N4C C18C 0.0 . . . . ?
C15C C16C O1_10 C1_10 170.0(10) . . . . ?
C19C C11C C12C C13C 0.0 . . . . ?
C19C C11C N3C C10C 166.6(11) . . . . ?
C19C C15C C16C C17C 0.0 . . . . ?
C19C C15C C16C O1_10 -178.3(6) . . . . ?
C19C N4C C18C C17C 0.0 . . . . ?
C19C N4C C18C C20C 176.6(6) . . . . ?
N4C C18C C17C C16C 0.0 . . . . ?
N4C C18C C20C N5C -15.4(10) . . . . ?
N4C C18C C20C O4C 163.9(9) . . . . ?
C18C C17C C16C C15C 0.0 . . . . ?
C18C C17C C16C O1_10 178.3(6) . . . . ?
C18C C20C N5C C21C -179.6(8) . . . . ?
C17C C18C C20C N5C 161.1(7) . . . . ?
C17C C18C C20C O4C -19.6(13) . . . . ?
C17C C16C O1_10 C1_10 -8.3(13) . . . . ?
C16C C15C C19C C11C 180.0 . . . . ?
C16C C15C C19C N4C 0.0 . . . . ?
C16C O1_10 C1_10 C2_10 -169.6(10) . . . . ?
C20C C18C C17C C16C -176.4(7) . . . . ?
C21C C22C C23C C24C 0.0 . . . . ?
C21C C29C N6C C27C 180.0 . . . . ?
C22C C21C C29C C25C 0.0 . . . . ?
C22C C21C C29C N6C 180.0 . . . . ?
C22C C21C N5C C20C -14.7(12) . . . . ?
C22C C23C C24C C25C 0.0 . . . . ?
C23C C24C C25C C29C 0.0 . . . . ?
C23C C24C C25C C0AA 180.0 . . . . ?
C24C C25C C29C C21C 0.0 . . . . ?
C24C C25C C29C N6C 180.0 . . . . ?
C24C C25C C0AA C26C 180.0 . . . . ?
C24C C25C C0AA O1_11 -4.7(7) . . . . ?
C25C C29C N6C C27C 0.0 . . . . ?
C25C C0AA O1_11 C1_11 -167.8(8) . . . . ?
C29C C21C C22C C23C 0.0 . . . . ?
C29C C21C N5C C20C -179.8(8) . . . . ?
C29C C25C C0AA C26C 0.0 . . . . ?
C29C C25C C0AA O1_11 175.3(7) . . . . ?
C29C N6C C27C C26C 0.0 . . . . ?
C29C N6C C27C C30C 171.2(7) . . . . ?
N6C C27C C26C C0AA 0.0 . . . . ?
N6C C27C C30C N7C -6.8(11) . . . . ?
N6C C27C C30C O5C 168.0(10) . . . . ?
C27C C26C C0AA C25C 0.0 . . . . ?
C27C C26C C0AA O1_11 -175.2(7) . . . . ?
C27C C30C N7C C31C 176.1(8) . . . . ?
C26C C27C C30C N7C 164.2(7) . . . . ?
C26C C27C C30C O5C -20.9(15) . . . . ?
C26C C0AA O1_11 C1_11 7.4(12) . . . . ?
C0AA C25C C29C C21C 180.0 . . . . ?
C0AA C25C C29C N6C 0.0 . . . . ?
C0AA O1_11 C1_11 C2_11 -86.6(16) . . . . ?
C0AA O1_11 C1_11 C211_11 -147(2) . . . . ?
C30C C27C C26C C0AA -170.9(7) . . . . ?
C31C C32C C33C C34C 0.0 . . . . ?
C31C C39C N8C C38C 180.0 . . . . ?
C32C C31C C39C C35C 0.0 . . . . ?
C32C C31C C39C N8C 180.0 . . . . ?
C32C C31C N7C C30C -8.9(12) . . . . ?
C32C C33C C34C C35C 0.0 . . . . ?
C33C C34C C35C C39C 0.0 . . . . ?
C33C C34C C35C C36C 180.0 . . . . ?
C34C C35C C39C C31C 0.0 . . . . ?
C34C C35C C39C N8C 180.0 . . . . ?
C34C C35C C36C C37C 180.0 . . . . ?
C34C C35C C36C O1_12 -7.0(10) . . . . ?
C35C C39C N8C C38C 0.0 . . . . ?
C35C C36C O1_12 C1_12 178.9(16) . . . . ?
C39C C31C C32C C33C 0.0 . . . . ?
C39C C31C N7C C30C -179.1(8) . . . . ?
C39C C35C C36C C37C 0.0 . . . . ?
C39C C35C C36C O1_12 173.0(10) . . . . ?
C39C N8C C38C C37C 0.0 . . . . ?
C39C N8C C38C C40C 171.2(7) . . . . ?
N8C C38C C37C C36C 0.0 . . . . ?
N8C C38C C40C N9C -10.5(11) . . . . ?
N8C C38C C40C O6C 170.7(8) . . . . ?
C38C C37C C36C C35C 0.0 . . . . ?
C38C C37C C36C O1_12 -173.1(10) . . . . ?
C38C C40C N9C C41C -178.7(7) . . . . ?
C37C C38C C40C N9C 160.4(7) . . . . ?
C37C C38C C40C O6C -18.4(14) . . . . ?
C37C C36C O1_12 C1_12 -8(2) . . . . ?
C36C C35C C39C C31C 180.0 . . . . ?
C36C C35C C39C N8C 0.0 . . . . ?
C36C O1_12 C1_12 C2_12 -161.3(16) . . . . ?
C40C C38C C37C C36C -170.6(7) . . . . ?
C41C C42C C43C C44C 0.0 . . . . ?
C41C C49C N10C C48C 180.0 . . . . ?
C42C C41C C49C C45C 0.0 . . . . ?
C42C C41C C49C N10C 180.0 . . . . ?
C42C C41C N9C C40C -9.2(11) . . . . ?
C42C C43C C44C C45C 0.0 . . . . ?
C43C C44C C45C C49C 0.0 . . . . ?
C43C C44C C45C C46C 180.0 . . . . ?
C44C C45C C49C C41C 0.0 . . . . ?
C44C C45C C49C N10C 180.0 . . . . ?
C44C C45C C46C C47C 180.0 . . . . ?
C44C C45C C46C O1_13 -3.3(8) . . . . ?
C45C C49C N10C C48C 0.0 . . . . ?
C45C C46C O1_13 C1_13 175.2(12) . . . . ?
C49C C41C C42C C43C 0.0 . . . . ?
C49C C41C N9C C40C 179.5(8) . . . . ?
C49C C45C C46C C47C 0.0 . . . . ?
C49C C45C C46C O1_13 176.7(8) . . . . ?
C49C N10C C48C C47C 0.0 . . . . ?
C49C N10C C48C C50C 173.1(6) . . . . ?
N10C C48C C47C C46C 0.0 . . . . ?
N10C C48C C50C N11C -12.2(10) . . . . ?
N10C C48C C50C O7C 166.0(9) . . . . ?
C48C C47C C46C C45C 0.0 . . . . ?
C48C C47C C46C O1_13 -176.6(8) . . . . ?
C48C C50C N11C C51C 177.5(7) . . . . ?
C47C C48C C50C N11C 160.9(6) . . . . ?
C47C C48C C50C O7C -20.9(13) . . . . ?
C47C C46C O1_13 C1_13 -8.1(17) . . . . ?
C46C C45C C49C C41C 180.0 . . . . ?
C46C C45C C49C N10C 0.0 . . . . ?
C46C O1_13 C1_13 C2_13 -162.4(12) . . . . ?
C50C C48C C47C C46C -173.0(6) . . . . ?
C51C C52C C53C C54C 0.0 . . . . ?
C51C C59C N12C C58C 180.0 . . . . ?
C52C C51C C59C C55C 0.0 . . . . ?
C52C C51C C59C N12C 180.0 . . . . ?
C52C C51C N11C C50C -11.4(11) . . . . ?
C52C C53C C54C C55C 0.0 . . . . ?
C53C C54C C55C C59C 0.0 . . . . ?
C53C C54C C55C C56C 180.0 . . . . ?
C54C C55C C59C C51C 0.0 . . . . ?
C54C C55C C59C N12C 180.0 . . . . ?
C54C C55C C56C C57C 180.0 . . . . ?
C54C C55C C56C O1_14 -5.5(6) . . . . ?
C55C C59C N12C C58C 0.0 . . . . ?
C55C C56C O1_14 C1_14 178.1(8) . . . . ?
C59C C51C C52C C53C 0.0 . . . . ?
C59C C51C N11C C50C 174.9(8) . . . . ?
C59C C55C C56C C57C 0.0 . . . . ?
C59C C55C C56C O1_14 174.5(6) . . . . ?
C59C N12C C58C C57C 0.0 . . . . ?
C59C N12C C58C C60C 169.5(6) . . . . ?
N12C C58C C57C C56C 0.0 . . . . ?
N12C C58C C60C Na2 -117.7(5) . . . . ?
N12C C58C C60C N13C -0.9(10) . . . . ?
N12C C58C C60C O8C -178.8(7) . . . . ?
C58C C57C C56C C55C 0.0 . . . . ?
C58C C57C C56C O1_14 -174.3(6) . . . . ?
C58C C60C N13C C61C 175.6(7) . . . . ?
C58C C60C O8C Na2 88.4(9) . . . . ?
C57C C58C C60C Na2 51.6(8) . . . . ?
C57C C58C C60C N13C 168.4(6) . . . . ?
C57C C58C C60C O8C -9.6(12) . . . . ?
C57C C56C O1_14 C1_14 -7.5(11) . . . . ?
C56C C55C C59C C51C 180.0 . . . . ?
C56C C55C C59C N12C 0.0 . . . . ?
C56C O1_14 C1_14 C2_14 176.8(10) . . . . ?
C60C C58C C57C C56C -168.9(6) . . . . ?
C61C C62C C63C C64C 0.0 . . . . ?
C61C C69C N14C Na1 -57.4(3) . . . . ?
C61C C69C N14C C68C 180.0 . . . . ?
C62C C61C C69C C65C 0.0 . . . . ?
C62C C61C C69C N14C 180.0 . . . . ?
C62C C61C N13C C60C -24.6(11) . . . . ?
C62C C63C C64C C65C 0.0 . . . . ?
C63C C64C C65C C69C 0.0 . . . . ?
C63C C64C C65C C66C 180.0 . . . . ?
C64C C65C C69C C61C 0.0 . . . . ?
C64C C65C C69C N14C 180.0 . . . . ?
C64C C65C C66C C67C 180.0 . . . . ?
C64C C65C C66C O1_15 -6.8(6) . . . . ?
C65C C69C N14C Na1 122.6(3) . . . . ?
C65C C69C N14C C68C 0.0 . . . . ?
C65C C66C O1_15 C1_15 -175.8(8) . . . . ?
C69C C61C C62C C63C 0.0 . . . . ?
C69C C61C N13C C60C 167.8(8) . . . . ?
C69C C65C C66C C67C 0.0 . . . . ?
C69C C65C C66C O1_15 173.2(6) . . . . ?
C69C N14C C68C C67C 0.0 . . . . ?
C69C N14C C68C C70C 173.8(6) . . . . ?
N14C C68C C67C C66C 0.0 . . . . ?
N14C C68C C70C N15C -1.5(10) . . . . ?
N14C C68C C70C O9C 173.6(9) . . . . ?
C68C C67C C66C C65C 0.0 . . . . ?
C68C C67C C66C O1_15 -173.4(6) . . . . ?
C68C C70C N15C C71C 177.4(9) . . . . ?
C67C C68C C70C N15C 172.1(6) . . . . ?
C67C C68C C70C O9C -12.7(14) . . . . ?
C67C C66C O1_15 C1_15 -2.5(11) . . . . ?
C66C C65C C69C C61C 180.0 . . . . ?
C66C C65C C69C N14C 0.0 . . . . ?
C66C O1_15 C1_15 C2_15 178.6(9) . . . . ?
C70C C68C C67C C66C -173.5(7) . . . . ?
C71C C72C C73C C74C 4.6(19) . . . . ?
C71C C79C N16C Na1 -28.8(14) . . . . ?
C71C C79C N16C C78C 177.6(10) . . . . ?
C72C C71C C79C C75C -2.5(16) . . . . ?
C72C C71C C79C N16C 175.3(10) . . . . ?
C72C C71C N15C C70C -17.4(18) . . . . ?
C72C C73C C74C C75C -5(2) . . . . ?
C73C C74C C75C C76C -178.0(13) . . . . ?
C73C C74C C75C C79C 1.2(18) . . . . ?
C74C C75C C76C C77C 179.2(12) . . . . ?
C74C C75C C76C O1_16 -4.1(19) . . . . ?
C74C C75C C79C C71C 2.4(15) . . . . ?
C74C C75C C79C N16C -175.3(10) . . . . ?
C75C C76C C77C C78C -2.6(18) . . . . ?
C75C C76C O1_16 C1_16 179.7(13) . . . . ?
C75C C79C N16C Na1 148.9(8) . . . . ?
C75C C79C N16C C78C -4.7(15) . . . . ?
C76C C75C C79C C71C -178.3(10) . . . . ?
C76C C75C C79C N16C 4.0(16) . . . . ?
C76C C77C C78C C80C -175.8(11) . . . . ?
C76C C77C C78C N16C 1.9(18) . . . . ?
C76C O1_16 C1_16 C2_16 172.0(15) . . . . ?
C77C C76C O1_16 C1_16 -4(2) . . . . ?
C77C C78C C80C Na1 161.2(10) . . . . ?
C77C C78C C80C O10C -5.7(16) . . . . ?
C77C C78C C80C O11C 169.4(11) . . . . ?
C77C C78C N16C Na1 -157.5(9) . . . . ?
C77C C78C N16C C79C 1.7(16) . . . . ?
C78C C80C O11C Na1 -13.5(14) . . . . ?
C78C C80C O11C Na2 176.1(7) . . . . ?
C79C C71C C72C C73C -0.9(18) . . . . ?
C79C C71C N15C C70C 167.0(10) . . . . ?
C79C C75C C76C C77C -0.1(17) . . . . ?
C79C C75C C76C O1_16 176.6(10) . . . . ?
C80C C78C N16C Na1 20.4(11) . . . . ?
C80C C78C N16C C79C 179.6(9) . . . . ?
N1C C1C C2C C3C -175.8(8) . . . . ?
N1C C1C C9C C5C 175.7(8) . . . . ?
N1C C1C C9C N2C -4.3(8) . . . . ?
N3C C11C C12C C13C -175.7(7) . . . . ?
N3C C11C C19C C15C 176.1(6) . . . . ?
N3C C11C C19C N4C -3.9(6) . . . . ?
N5C C21C C22C C23C -164.0(7) . . . . ?
N5C C21C C29C C25C 166.1(6) . . . . ?
N5C C21C C29C N6C -13.9(6) . . . . ?
N7C C31C C32C C33C -169.7(7) . . . . ?
N7C C31C C39C C35C 170.8(6) . . . . ?
N7C C31C C39C N8C -9.2(6) . . . . ?
N9C C41C C42C C43C -170.8(6) . . . . ?
N9C C41C C49C C45C 171.7(6) . . . . ?
N9C C41C C49C N10C -8.3(6) . . . . ?
N11C C51C C52C C53C -173.4(6) . . . . ?
N11C C51C C59C C55C 174.1(5) . . . . ?
N11C C51C C59C N12C -5.9(5) . . . . ?
N13C C60C O8C Na2 -89.4(10) . . . . ?
N13C C61C C62C C63C -167.1(6) . . . . ?
N13C C61C C69C C65C 168.1(5) . . . . ?
N13C C61C C69C N14C -11.9(5) . . . . ?
N15C C71C C72C C73C -176.2(11) . . . . ?
N15C C71C C79C C75C 173.3(9) . . . . ?
N15C C71C C79C N16C -8.9(14) . . . . ?
N16C C78C C80C Na1 -16.7(9) . . . . ?
N16C C78C C80C O10C 176.4(9) . . . . ?
N16C C78C C80C O11C -8.5(16) . . . . ?
O3C C10C N3C C11C 1(2) . . . . ?
O4C C20C N5C C21C 1.3(19) . . . . ?
O5C C30C N7C C31C 2(2) . . . . ?
O6C C40C N9C C41C 0.1(16) . . . . ?
O7C C50C N11C C51C -0.6(18) . . . . ?
O8C C60C N13C C61C -6.5(16) . . . . ?
O9C C70C N15C C71C 2.4(19) . . . . ?
O10C C80C O11C Na1 161.2(8) . . . . ?
O10C C80C O11C Na2 -9.2(18) . . . . ?
O1_1 C6A C5A C9A -175.3(8) . . . . ?
O1_1 C6A C5A C4A 4.7(8) . . . . ?
O1_1 C1_1 C2_1 C4_1 67(2) . . . . ?
O1_1 C1_1 C2_1 C3_1 -171.2(15) . . . . ?
O1_2 C16A C15A C19A 178.0(7) . . . . ?
O1_2 C16A C15A C14A -2.0(7) . . . . ?
O1_2 C1_2 C2_2 C4_2 61.6(17) . . . . ?
O1_2 C1_2 C2_2 C3_2 -176.9(13) . . . . ?
O1_3 C26A C25A C29A 173.3(7) . . . . ?
O1_3 C26A C25A C24A -6.7(7) . . . . ?
O1_3 C1_3 C2_3 C4_3 -54.5(19) . . . . ?
O1_3 C1_3 C2_3 C3_3 179.8(13) . . . . ?
O1_4 C36A C35A C39A 177.1(7) . . . . ?
O1_4 C36A C35A C34A -2.9(7) . . . . ?
O1_4 C1_4 C2_4 C4_4 175.4(12) . . . . ?
O1_4 C1_4 C2_4 C3_4 -62.4(15) . . . . ?
O1_5 C46A C45A C49A -177.2(6) . . . . ?
O1_5 C46A C45A C44A 2.8(6) . . . . ?
O1_5 C1_5 C2_5 C4_5 -68.9(16) . . . . ?
O1_5 C1_5 C2_5 C3_5 172.1(13) . . . . ?
O1_6 C56A C55A C59A 175.6(8) . . . . ?
O1_6 C56A C55A C54A -4.4(8) . . . . ?
O1_6 C1_6 C2_6 C4_6 167.3(17) . . . . ?
O1_6 C1_6 C2_6 C3_6 -79(2) . . . . ?
O1_7 C66A C65A C69A 173.0(7) . . . . ?
O1_7 C66A C65A C64A -7.0(7) . . . . ?
O1_7 C1_7 C2_7 C4_7 62.7(18) . . . . ?
O1_7 C1_7 C2_7 C3_7 -63.4(17) . . . . ?
O1_8 C76A C75A C79A 176.1(6) . . . . ?
O1_8 C76A C75A C74A -3.9(6) . . . . ?
O1_8 C1_8 C2_8 C4_8 54.4(17) . . . . ?
O1_8 C1_8 C2_8 C3_8 -73.5(16) . . . . ?
O1_9 C1_9 C2_9 C4_9 -179.1(14) . . . . ?
O1_9 C1_9 C2_9 C3_9 57.4(18) . . . . ?
O1_10 C1_10 C2_10 C4_10 -173.7(12) . . . . ?
O1_10 C1_10 C2_10 C3_10 64.4(16) . . . . ?
O1_11 C1_11 C2_11 C4_11 -43.1(19) . . . . ?
O1_11 C1_11 C2_11 C3_11 -166.0(15) . . . . ?
O1_11 C1_11 C211_11 C311_11 -178(3) . . . . ?
O1_11 C1_11 C211_11 C411_11 40(4) . . . . ?
O1_12 C1_12 C2_12 C4_12 173.4(18) . . . . ?
O1_12 C1_12 C2_12 C3_12 -75(2) . . . . ?
O1_13 C1_13 C2_13 C4_13 -61.6(19) . . . . ?
O1_13 C1_13 C2_13 C3_13 -179.4(15) . . . . ?
O1_14 C1_14 C2_14 C4_14 -61.0(16) . . . . ?
O1_14 C1_14 C2_14 C3_14 175.5(14) . . . . ?
O1_15 C1_15 C2_15 C4_15 -55.5(15) . . . . ?
O1_15 C1_15 C2_15 C3_15 176.6(14) . . . . ?
O1_16 C76C C77C C78C -179.1(11) . . . . ?
O1_16 C1_16 C2_16 C4_16 58(2) . . . . ?
O1_16 C1_16 C2_16 C3_16 174(2) . . . . ?
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 0.000 0.000 386.7 91.4 ?
2 0.000 0.500 0.500 386.7 91.4 ?
3 0.085 0.753 0.508 34.5 0.0 ?
4 0.085 0.747 0.008 34.5 0.0 ?
5 0.072 0.603 0.738 11.1 0.0 ?
6 0.072 0.897 0.238 11.1 0.0 ?
7 0.170 0.661 0.644 13.7 0.8 ?
8 0.170 0.839 0.144 13.7 0.8 ?
9 0.500 0.500 1.000 1134.9 225.2 ?
10 0.500 0.000 0.500 1134.9 225.2 ?
11 0.468 0.646 0.673 22.6 1.3 ?
12 0.468 0.854 0.173 22.6 1.3 ?
13 0.532 0.146 0.827 22.6 1.3 ?
14 0.532 0.354 0.327 22.6 1.3 ?
15 0.830 0.161 0.856 13.7 0.6 ?
16 0.830 0.339 0.356 13.7 0.6 ?
17 0.915 0.247 0.492 34.5 0.0 ?
18 0.915 0.253 0.992 34.5 0.0 ?
19 0.928 0.103 0.762 11.1 0.0 ?
20 0.928 0.397 0.262 11.1 0.0 ?
