#------------------------------------------------------------------------------
#$Date: 2021-12-07 05:42:04 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271202 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061028.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_7061028
loop_
_publ_author_name
'Martell, Mark'
'Ocheje, Michael U.'
'Gelfand, Benjamin S.'
'Rondeau-Gagné, Simon'
'Welch, Gregory C.'
_publ_section_title
;
 Sidechain engineering of N-annulated perylene diimide molecules
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21001
_journal_page_last               21005
_journal_paper_doi               10.1039/D1NJ04423K
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C51 H60 N4 O4'
_chemical_formula_sum            'C51 H60 N4 O4'
_chemical_formula_weight         793.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-09-09 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                113.984(5)
_cell_angle_beta                 94.612(4)
_cell_angle_gamma                91.666(4)
_cell_formula_units_Z            4
_cell_length_a                   12.9973(10)
_cell_length_b                   19.3514(14)
_cell_length_c                   19.6063(15)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      70.362
_cell_measurement_theta_min      2.505
_cell_volume                     4480.6(6)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43711
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        65.082
_diffrn_reflns_theta_max         65.082
_diffrn_reflns_theta_min         2.505
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.64
_diffrn_source_power             0.028608
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           44.7
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.7534
_exptl_absorpt_correction_T_min  0.6471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0795 before and 0.0488 after correction.
The Ratio of minimum to maximum transmission is 0.8589.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1576
_refine_ls_number_reflns         14701
_refine_ls_number_restraints     2986
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1797
_refine_ls_R_factor_gt           0.1162
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0200P)²+8.7000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2120
_refine_ls_wR_factor_ref         0.2345
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6882
_reflns_number_total             14701
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj04423k2.cif
_cod_data_source_block           mm-3-73
_cod_depositor_comments          'Adding full bibliography for 7061028.cif.'
_cod_database_code               7061028
_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   0.892
_shelx_estimated_absorpt_t_min   0.811
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1_1-C2_1 = C2_1-C3_1 = C3_1-C4_1 = C4_1-C5_1 = C5_1-C6_1 = C6_1-C7_1 = C7_1-
 C8_1 = C8_1-C9_1 = C9_1-C10_1 = C10_1-C11_1 = C11_1-C12_1 = C12_1-C13_1 =
 C13_1-C14_1 = C14_1-C15_1 = C15_1-C16_1
 C1_3-C2_3 = C2_3-C3_3 = C3_3-C4_3 = C4_3-C5_3 = C5_3-C6_3 = C6_3-C7_3 = C7_3-
 C8_3 = C8_3-C9_3 = C9_3-C10_3 = C10_3-C11_3 = C11_3-C12_3 = C12_3-C13_3 =
 C13_3-C14_3 = C14_3-C15_3 = C15_3-C16_3
 C1_4-C2_4 = C2_4-C3_4 = C3_4-C4_4 = C4_4-C5_4 = C5_4-C6_4 = C6_4-C7_4 = C7_4-
 C8_4 = C8_4-C9_4 = C9_4-C10_4 = C10_4-C11_4 = C11_4-C12_4 = C12_4-C13_4 =
 C13_4-C14_4 = C14_4-C15_4 = C15_4-C16_4
 C1_2-C2_2 = C2_2-C3_2 = C3_2-C4_2 = C4_2-C5_2 = C5_2-C6_2 = C6_2-C7_2 = C7_2-
 C8_2 = C8_2-C9_2 = C9_2-C10_2 = C10_2-C11_2 = C11_2-C12_2 = C12_2-C13_2 =
 C13_2-C14_2 = C14_2-C15_2 = C15_2-C16_2
 1.52 with sigma of 0.015
 C1_5-C2_5 = C2_5-C3_5 = C3_5-C4_5 = C4_5-C5_5
 C1_6-C2_6 = C2_6-C3_6 = C3_6-C4_6 = C4_6-C5_6
 C1_7-C2_7 = C2_7-C3_7 = C3_7-C4_7 = C4_7-C5_7
 C1_8-C2_8 = C2_8-C3_8 = C3_8-C4_8 = C4_8-C5_8
 C1_9-C2_9 = C2_9-C3_9 = C3_9-C4_9 = C4_9-C5_9
 C1_10-C2_10 = C2_10-C3_10 = C3_10-C4_10 = C4_10-C5_10
 C1_11-C2_11 = C2_11-C3_11 = C3_11-C4_11 = C4_11-C5_11
 C1_12-C2_12 = C2_12-C3_12 = C3_12-C4_12 = C4_12-C5_12
 1.52 with sigma of 0.02
 C1_1-C3_1 = C2_1-C4_1 = C3_1-C5_1 = C4_1-C6_1 = C5_1-C7_1 = C6_1-C8_1 = C7_1-
 C9_1 = C8_1-C10_1 = C9_1-C11_1 = C10_1-C12_1 = C11_1-C13_1 = C12_1-C14_1 =
 C13_1-C15_1 = C14_1-C16_1
 C1_3-C3_3 = C2_3-C4_3 = C3_3-C5_3 = C4_3-C6_3 = C5_3-C7_3 = C6_3-C8_3 = C7_3-
 C9_3 = C8_3-C10_3 = C9_3-C11_3 = C10_3-C12_3 = C11_3-C13_3 = C12_3-C14_3 =
 C13_3-C15_3 = C14_3-C16_3
 C1_4-C3_4 = C2_4-C4_4 = C3_4-C5_4 = C4_4-C6_4 = C5_4-C7_4 = C6_4-C8_4 = C7_4-
 C9_4 = C8_4-C10_4 = C9_4-C11_4 = C10_4-C12_4 = C11_4-C13_4 = C12_4-C14_4 =
 C13_4-C15_4 = C14_4-C16_4
 C1_2-C3_2 = C2_2-C4_2 = C3_2-C5_2 = C4_2-C6_2 = C5_2-C7_2 = C6_2-C8_2 = C7_2-
 C9_2 = C8_2-C10_2 = C9_2-C11_2 = C10_2-C12_2 = C11_2-C13_2 = C12_2-C14_2 =
 C13_2-C15_2 = C14_2-C16_2
 2.54 with sigma of 0.03
 C1_5-C3_5 = C2_5-C4_5 = C3_5-C5_5
 C1_6-C3_6 = C2_6-C4_6 = C3_6-C5_6
 C1_7-C3_7 = C2_7-C4_7 = C3_7-C5_7
 C1_8-C3_8 = C2_8-C4_8 = C3_8-C5_8
 C1_9-C3_9 = C2_9-C4_9 = C3_9-C5_9
 C1_10-C3_10 = C2_10-C4_10 = C3_10-C5_10
 C1_11-C3_11 = C2_11-C4_11 = C3_11-C5_11
 C1_12-C3_12 = C2_12-C4_12 = C3_12-C5_12
 2.54 with sigma of 0.04
 H1C_6-H31_$1
 -2.2 with sigma of 0.02
 C29-C1_3 \\sim C30-C1_4 \\sim C29-C1_4 \\sim C1_3-C30 \\sim C1_1-C54 \\sim
C1_2-C50 \\sim C50-C1_1 ~
 C54-C1_2
 with sigma of 0.02
 N2-C1_1 \\sim N2-C1_2 \\sim N6-C1_3 \\sim N6-C1_4
 with sigma of 0.02
 C2_2-N2 \\sim N6-C2_4 \\sim C2_1-N2 \\sim N6-C2_3
 with sigma of 0.02
 N3-C3_7 \\sim N3-C3_8 \\sim N1-C3_6 \\sim N1-C3_5 \\sim N10-C3_10 \\sim
N10-C3_9 \\sim N5-C3_11 \\sim N5-
 C3_12
 with sigma of 0.02
 C9-C3_8 \\sim C3_7-C8 \\sim C18-C3_5 \\sim C3_6-C25 \\sim C3_8-C8 \\sim
C3_7-C9 \\sim C26-C3_11 ~
 C3_12-C43 \\sim C43-C3_11 \\sim C3_12-C26 \\sim C34-C3_10 \\sim C3_9-C33 \\sim
C34-C3_9 \\sim C33-
 C3_10 \\sim C25-C3_5 \\sim C3_6-C18
 with sigma of 0.02
 N5-C2_12 \\sim C2_9-N10 \\sim C2_5-N1 \\sim C2_10-N10 \\sim C4_11-N5 \\sim
N5-C2_11 \\sim C4_7-N3 ~
 C4_12-N5 \\sim C4_6-N1 \\sim C4_5-N1 \\sim C4_8-N3 \\sim C4_10-N10 \\sim
C2_6-N1 \\sim C4_9-N10 \\sim C2_8-
 N3 \\sim C2_7-N3
 with sigma of 0.02
 C9-C8 \\sim C18-C25 \\sim C8-C9 \\sim C26-C43 \\sim C43-C26 \\sim C34-C33
\\sim C34-C33 \\sim C25-C18
 with sigma of 0.02
 N5-N10 \\sim N1-N10 \\sim N5-N5 \\sim N3-N5 \\sim N1-N1 \\sim N3-N10 \\sim
N1-N10 \\sim N3-N3
 with sigma of 0.02
 C8-C18 \\sim C18-C25 \\sim C8-C9 \\sim C26-C43 \\sim C43-C26 \\sim C34-C33
\\sim C34-C33 \\sim C25-C9
 with sigma of 0.02
 N5-N10 \\sim N1-N10 \\sim N3-N3 \\sim N3-N5 \\sim N1-N1 \\sim N3-N5 \\sim
N10-N1 \\sim N10-N5
 with sigma of 0.02
 C30-C50 \\sim C50-C54 \\sim C29-C30 \\sim C29-C54
 with sigma of 0.02
 N5-N10 \\sim N3-N3 \\sim N3-N5 \\sim N1-N1 \\sim N3-N10 \\sim N1-N5 \\sim
N10-N1 \\sim N10-N5
 with sigma of 0.02
 N10-N1 \\sim N1-N3 \\sim N10-N1 \\sim N10-N3 \\sim N3-N5 \\sim N5-N3 \\sim
N5-N5 \\sim N10-N1
 with sigma of 0.02
 C29-C29 \\sim C30-C54 \\sim C50-C50 \\sim C54-C30
 with sigma of 0.02
 C50-C29 \\sim C54-C54 \\sim C29-C30 \\sim C50-C30
 with sigma of 0.02
 C54-C29 \\sim C30-C30 \\sim C54-C29 \\sim C50-C50
 with sigma of 0.02
 C54-C50 \\sim C29-C30 \\sim C54-C29 \\sim C30-C50
 with sigma of 0.02
 C29-C54 \\sim C30-C29 \\sim C30-C54 \\sim C50-C50
 with sigma of 0.02
 C29-C30 \\sim C54-C50 \\sim C50-C54 \\sim C29-C30
 with sigma of 0.02
 C29-C54 \\sim C29-C30 \\sim C30-C54 \\sim C50-C50
 with sigma of 0.02
 C29-C50 \\sim C54-C30 \\sim C54-C50 \\sim C29-C30
 with sigma of 0.02
 C29-C54 \\sim C50-C30 \\sim C29-C54 \\sim C30-C50
 with sigma of 0.02
 C50-C29 \\sim C30-C50 \\sim C54-C29 \\sim C30-C54
 with sigma of 0.02
 C29-C50 \\sim C50-C30 \\sim C54-C54 \\sim C29-C30
 with sigma of 0.02
 C30-C30 \\sim C50-C54 \\sim C29-C29 \\sim C54-C50
 with sigma of 0.02
 C30-C50 \\sim C50-C54 \\sim C29-C29 \\sim C30-C54
 with sigma of 0.02
 C15-N4A \\sim C12-N4B \\sim C40-N8B \\sim C37-N8A
 with sigma of 0.02
 C25A-C15 \\sim C25B-C12 \\sim C50B-C40 \\sim C50A-C37
 with sigma of 0.02
 C25A-C14 \\sim C13-C25B \\sim C39-C50B \\sim C38-C50A
 with sigma of 0.02
 N4A-C25A \\sim N4B-C25B \\sim N8B-C50B \\sim N8A-C50A
 with sigma of 0.02
 C33-C25 \\sim C18-C34 \\sim C33-C8 \\sim C18-C25 \\sim C8-C9 \\sim C26-C43
\\sim C43-C26 \\sim C34-C9
 with sigma of 0.02
 N5-N10 \\sim N5-N10 \\sim N1-N5 \\sim N10-N3 \\sim N3-N3 \\sim N5-N1 \\sim
N1-N3 \\sim N10-N1
 with sigma of 0.02
 N3-N5 \\sim N3-N5 \\sim N1-N1 \\sim N10-N10
 with sigma of 0.02
 N10-N5 \\sim N1-N1 \\sim N3-N10 \\sim N1-N10 \\sim N3-N3 \\sim N1-N10 \\sim
N5-N5 \\sim N3-N5
 with sigma of 0.02
 C26-C33 \\sim C34-C33 \\sim C25-C18 \\sim C34-C8 \\sim C9-C9 \\sim C26-C43
\\sim C43-C8 \\sim C18-C25
 with sigma of 0.02
 N1-N10 \\sim N10-N3 \\sim N5-N5 \\sim N1-N3
 with sigma of 0.02
 C9-C26 \\sim C34-C33 \\sim C34-C33 \\sim C25-C18 \\sim C8-C18 \\sim C25-C8
\\sim C9-C26 \\sim C43-C43
 with sigma of 0.02
 N3-N1 \\sim N10-N10 \\sim N5-N3 \\sim N5-N1
 with sigma of 0.02
 C33-C8 \\sim C18-C25 \\sim C8-C9 \\sim C26-C43 \\sim C43-C26 \\sim C34-C9
\\sim C25-C18 \\sim C34-C33
 with sigma of 0.02
 N5-N1 \\sim N10-N10 \\sim N1-N5 \\sim N3-N3
 with sigma of 0.02
 N1-N5 \\sim N10-N10 \\sim N5-N3 \\sim N3-N1
 with sigma of 0.02
 C29-C30 \\sim C29-C30 \\sim C54-C50 \\sim C50-C54
 with sigma of 0.02
 N10-N3 \\sim N10-N1 \\sim N10-N3 \\sim N3-N5 \\sim N5-N3 \\sim N5-N1 \\sim
N1-N5 \\sim N10-N1
 with sigma of 0.02
 C43-C34 \\sim C9-C43 \\sim C26-C8 \\sim C33-C34 \\sim C33-C25 \\sim C18-C18
\\sim C25-C8 \\sim C9-C26
 with sigma of 0.02
 N1-N1 \\sim N3-N10 \\sim N10-N3 \\sim N5-N5
 with sigma of 0.02
 C29-C30 \\sim C29-C30 \\sim C54-C50 \\sim C50-C54
 with sigma of 0.02
 N10-N3 \\sim N10-N1 \\sim N10-N3 \\sim N3-N5 \\sim N5-N3 \\sim N5-N1 \\sim
N1-N5 \\sim N10-N1
 with sigma of 0.02
 C43-C34 \\sim C9-C43 \\sim C26-C8 \\sim C33-C34 \\sim C33-C25 \\sim C18-C18
\\sim C25-C8 \\sim C9-C26
 with sigma of 0.02
 N5-N10 \\sim N1-N5 \\sim N3-N3 \\sim N1-N10
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1_1 \\sim C2_1 \\sim C3_1 \\sim C4_1 \\sim C5_1 \\sim C6_1 \\sim C7_1 \\sim
C8_1 \\sim C9_1 \\sim C10_1 \\sim C11_1 \\sim C12_1 \\sim C13_1 \\sim C14_1
\\sim C15_1 \\sim C16_1 \\sim C1_2 \\sim C2_2 \\sim C3_2 \\sim C4_2 \\sim C5_2
\\sim C6_2 \\sim C7_2 \\sim C8_2 \\sim C9_2 \\sim C10_2 \\sim C11_2 \\sim C12_2
\\sim C13_2 \\sim C14_2 \\sim C15_2 \\sim C16_2: within 3A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 3A
C1_9 \\sim C2_9 \\sim C3_9 \\sim C4_9 \\sim C5_9 \\sim C1_10 \\sim C2_10 \\sim
C3_10 \\sim C4_10 \\sim C5_10: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3A
C1_7 \\sim C2_7 \\sim C3_7 \\sim C4_7 \\sim C5_7 \\sim C1_8 \\sim C2_8 \\sim
C3_8 \\sim C4_8 \\sim C5_8: within 3A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 3A
C1_3 \\sim C2_3 \\sim C3_3 \\sim C4_3 \\sim C5_3 \\sim C6_3 \\sim C7_3 \\sim
C8_3 \\sim C9_3 \\sim C10_3 \\sim C11_3 \\sim C12_3 \\sim C13_3 \\sim C14_3
\\sim C15_3 \\sim C16_3 \\sim C1_4 \\sim C2_4 \\sim C3_4 \\sim C4_4 \\sim C5_4
\\sim C6_4 \\sim C7_4 \\sim C8_4 \\sim C9_4 \\sim C10_4 \\sim C11_4 \\sim C12_4
\\sim C13_4 \\sim C14_4 \\sim C15_4 \\sim C16_4: within 3A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 3A
C1_5 \\sim C2_5 \\sim C3_5 \\sim C4_5 \\sim C5_5 \\sim C1_6 \\sim C2_6 \\sim
C3_6 \\sim C4_6 \\sim C5_6: within 3A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 3A
C1_11 \\sim C2_11 \\sim C3_11 \\sim C4_11 \\sim C5_11 \\sim C1_12 \\sim C2_12
\\sim C3_12 \\sim C4_12 \\sim C5_12: within 3A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 3A
N8A \\sim C50A \\sim N8B \\sim C50B: within 3A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 3A
C34 \\sim C35: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
Uanis(N4B) \\sim Ueq, Uanis(C25B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C1_4, C2_4, C3_4, C4_4, C5_4, C6_4, C7_4, C8_4, C9_4, C10_4, C11_4, C12_4,
 C13_4, C14_4, C15_4, C16_4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=
 Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=
 Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=
 Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=1-FVAR(2)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=
 Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(2)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3)=
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=1-FVAR(3)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3)=
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(3)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3)=
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=1-FVAR(4)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3)=
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(4)
 Sof(H15)=Sof(N4B)=Sof(C25B)=1-FVAR(5)
 Sof(N4A)=Sof(H12)=Sof(C25A)=FVAR(5)
 Sof(H37)=Sof(N8B)=Sof(C50B)=1-FVAR(6)
 Sof(N8A)=Sof(H40)=Sof(C50A)=FVAR(6)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3)=
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=1-FVAR(7)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3)=
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(7)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3)=
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=1-FVAR(8)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3)=
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(8)
6.a Ternary CH refined with riding coordinates:
 C3(H3), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C1(H1A,H1B), C2(H2A,H2B),
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C2(H2A,H2B), C4(H4A,H4B), C2(H2A,H2B), C4(H4A,
 H4B), C2(H2A,H2B), C4(H4A,H4B), C2(H2A,H2B), C4(H4A,H4B), C2(H2A,H2B), C4(H4A,
 H4B), C2(H2A,H2B), C4(H4A,H4B), C2(H2A,H2B), C4(H4A,H4B), C2(H2A,H2B), C4(H4A,
 H4B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,
 H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
6.c Me refined with riding coordinates:
 C16(H16A,H16B,H16C), C16(H16A,H16B,H16C), C16(H16A,H16B,H16C), C1(H1A,H1B,
 H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C),
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,
 H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C),
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C)
6.d Aromatic/amide H refined with riding coordinates:
 C53(H53), C6(H6), C11(H11), C12(H12), C15(H15), C16(H16), C28(H28), C37(H37),
 C40(H40), C36(H36), C31(H31), C41(H41)
6.e Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_smtbx_masks_void_probe_radius   1.0
_smtbx_masks_void_truncation_radius 1.0
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O6 O 0.6571(6) 0.4802(3) 0.9104(3) 0.187(3) Uani 1 1 d . . . . .
O5 O 0.4457(3) 0.0142(2) 0.3866(2) 0.1116(12) Uani 1 1 d . . . . .
O1 O -0.1246(4) 0.3742(3) 0.8748(3) 0.1470(17) Uani 1 1 d . . . . .
O2 O 0.0603(3) 0.3637(2) 0.3511(2) 0.1274(14) Uani 1 1 d . . . . .
O3 O -0.0885(4) 0.1260(3) 0.2053(3) 0.1517(17) Uani 1 1 d . . . . .
O4 O -0.3144(3) 0.1481(3) 0.7775(3) 0.1577(19) Uani 1 1 d . . . . .
N1 N -0.2136(4) 0.2577(3) 0.8263(3) 0.1276(17) Uani 1 1 d D . . . .
N2 N -0.0075(3) 0.3937(2) 0.6264(3) 0.1003(13) Uani 1 1 d D . . . .
N3 N -0.0117(4) 0.2442(3) 0.2763(3) 0.1213(16) Uani 1 1 d D . . . .
N4A N -0.3229(5) -0.0234(3) 0.4420(4) 0.109(2) Uani 0.816(8) 1 d D . P A 1
C25 C -0.1556(5) 0.3173(4) 0.8182(5) 0.126(2) Uani 1 1 d D . . . .
C52 C -0.1369(4) 0.3067(4) 0.7412(4) 0.1070(17) Uani 1 1 d . . . . .
C53 C -0.0779(4) 0.3659(3) 0.7339(4) 0.1070(17) Uani 1 1 d . . . . .
H53 H -0.052841 0.410931 0.775981 0.128 Uiso 1 1 calc R U . . .
C54 C -0.0589(4) 0.3533(3) 0.6601(4) 0.0978(15) Uani 1 1 d D . . . .
C50 C -0.0169(4) 0.3492(3) 0.5480(3) 0.0928(14) Uani 1 1 d D . . . .
C6 C 0.0133(4) 0.3568(3) 0.4845(3) 0.0989(15) Uani 1 1 d . . . . .
H6 H 0.051703 0.401181 0.488869 0.119 Uiso 1 1 calc R U . . .
C7 C -0.0144(4) 0.2979(3) 0.4146(3) 0.0961(15) Uani 1 1 d . . . . .
C8 C 0.0152(5) 0.3066(3) 0.3472(3) 0.1066(17) Uani 1 1 d D . . . .
C9 C -0.0674(5) 0.1774(4) 0.2675(4) 0.1166(19) Uani 1 1 d D . . . .
C10 C -0.0982(4) 0.1708(3) 0.3342(4) 0.1018(16) Uani 1 1 d . . . . .
C11 C -0.1552(4) 0.1081(3) 0.3321(4) 0.1109(18) Uani 1 1 d . . . . .
H11 H -0.173203 0.067566 0.284401 0.133 Uiso 1 1 calc R U . . .
C12 C -0.1881(4) 0.0999(3) 0.3942(4) 0.1037(17) Uani 1 1 d D . . . .
H12 H -0.227399 0.055221 0.388095 0.124 Uiso 0.816(8) 1 calc R U P A 1
C13 C -0.1626(4) 0.1584(3) 0.4668(4) 0.0948(15) Uani 1 1 d D . . . .
C14 C -0.1906(3) 0.1602(3) 0.5391(4) 0.0940(16) Uani 1 1 d D . . . .
C15 C -0.2498(4) 0.1072(3) 0.5539(4) 0.1005(16) Uani 1 1 d D . . . .
H15 H -0.276103 0.061888 0.512584 0.121 Uiso 0.184(8) 1 calc R U P A 2
C16 C -0.2723(4) 0.1167(3) 0.6246(4) 0.1079(18) Uani 1 1 d . . . . .
H16 H -0.313028 0.077915 0.629839 0.130 Uiso 1 1 calc R U . . .
C17 C -0.2373(4) 0.1814(4) 0.6888(4) 0.1084(17) Uani 1 1 d . . . . .
C18 C -0.2583(5) 0.1919(4) 0.7646(4) 0.128(2) Uani 1 1 d D . . . .
C19 C -0.1765(4) 0.2378(3) 0.6792(4) 0.0958(15) Uani 1 1 d . . . . .
C20 C -0.1569(4) 0.2262(3) 0.6073(4) 0.0947(15) Uani 1 1 d . . . . .
C21 C -0.0977(4) 0.2849(3) 0.6023(3) 0.0890(14) Uani 1 1 d . . . . .
C22 C -0.0730(4) 0.2825(3) 0.5368(3) 0.0912(14) Uani 1 1 d . . . . .
C23 C -0.1031(4) 0.2222(3) 0.4682(3) 0.0891(14) Uani 1 1 d . . . . .
C24 C -0.0717(4) 0.2300(3) 0.4055(3) 0.0932(14) Uani 1 1 d . . . . .
C25A C -0.2913(5) 0.0336(4) 0.4886(4) 0.100(2) Uani 0.816(8) 1 d D . P A 1
O7 O 0.8377(5) 0.6233(3) 0.8189(3) 0.182(2) Uani 1 1 d . . . . .
O8 O 0.5999(4) 0.1186(3) 0.2445(2) 0.1383(15) Uani 1 1 d . . . . .
N6 N 0.5218(3) 0.2364(2) 0.6615(2) 0.0921(11) Uani 1 1 d D . . . .
N5 N 0.5234(3) 0.0649(3) 0.3153(2) 0.1045(13) Uani 1 1 d D . . . .
N8A N 0.8352(7) 0.4820(6) 0.4810(6) 0.117(3) Uani 0.649(8) 1 d D U P B 1
C46 C 0.5820(3) 0.2668(3) 0.5734(3) 0.0836(13) Uani 1 1 d . . . . .
C44 C 0.5798(3) 0.1994(3) 0.4434(3) 0.0856(13) Uani 1 1 d . . . . .
C45 C 0.6109(3) 0.2659(3) 0.5066(3) 0.0844(13) Uani 1 1 d . . . . .
C28 C 0.4973(4) 0.1428(3) 0.5203(3) 0.0893(13) Uani 1 1 d . . . . .
H28 H 0.459905 0.101805 0.524207 0.107 Uiso 1 1 calc R U . . .
C39 C 0.6704(4) 0.3286(3) 0.5060(3) 0.0892(14) Uani 1 1 d D . . . .
C29 C 0.5276(3) 0.2098(3) 0.5838(3) 0.0855(13) Uani 1 1 d D . . . .
C47 C 0.6088(4) 0.3261(3) 0.6405(3) 0.0893(14) Uani 1 1 d . . . . .
C38 C 0.7008(4) 0.3926(3) 0.5791(4) 0.0959(16) Uani 1 1 d D . . . .
C27 C 0.5236(3) 0.1385(3) 0.4521(3) 0.0848(13) Uani 1 1 d . . . . .
C48 C 0.6679(4) 0.3885(3) 0.6447(3) 0.0948(15) Uani 1 1 d . . . . .
C42 C 0.6060(4) 0.1940(3) 0.3736(3) 0.0971(15) Uani 1 1 d . . . . .
C37 C 0.7608(4) 0.4586(4) 0.5930(4) 0.1099(18) Uani 1 1 d D . . . .
H37 H 0.785555 0.466409 0.552210 0.132 Uiso 0.351(8) 1 calc R U P B 2
C30 C 0.5724(4) 0.3096(3) 0.6970(3) 0.0970(15) Uani 1 1 d D . . . .
C40 C 0.6941(4) 0.3213(4) 0.4353(4) 0.1026(17) Uani 1 1 d D . . . .
H40 H 0.732522 0.361340 0.430505 0.123 Uiso 0.649(8) 1 calc R U P B 1
C36 C 0.7854(5) 0.5139(4) 0.6664(5) 0.121(2) Uani 1 1 d . . . . .
H36 H 0.825089 0.558671 0.673241 0.145 Uiso 1 1 calc R U . . .
C31 C 0.5969(5) 0.3634(3) 0.7705(4) 0.1101(17) Uani 1 1 d . . . . .
H31 H 0.574406 0.356433 0.812327 0.132 Uiso 1 1 calc R U . . .
C49 C 0.6924(4) 0.4419(3) 0.7187(4) 0.1043(17) Uani 1 1 d . . . . .
C33 C 0.6852(7) 0.4859(4) 0.8551(5) 0.148(3) Uani 1 1 d D . . . .
C32 C 0.6570(5) 0.4288(3) 0.7790(3) 0.1061(16) Uani 1 1 d . . . . .
C35 C 0.7554(5) 0.5067(3) 0.7284(4) 0.1150(18) Uani 1 1 d . U . . .
C41 C 0.6619(4) 0.2558(4) 0.3717(4) 0.1106(19) Uani 1 1 d . . . . .
H41 H 0.678869 0.252918 0.324456 0.133 Uiso 1 1 calc R U . . .
C43 C 0.5765(5) 0.1247(4) 0.3061(4) 0.1107(18) Uani 1 1 d D . . . .
C26 C 0.4927(4) 0.0680(3) 0.3839(3) 0.0972(15) Uani 1 1 d D . . . .
C34 C 0.7847(7) 0.5641(5) 0.8025(5) 0.144(2) Uani 1 1 d D U . . .
C50A C 0.8014(7) 0.4706(5) 0.5275(5) 0.110(3) Uani 0.649(8) 1 d D U P B 1
N4B N -0.293(2) -0.0213(12) 0.395(2) 0.116(10) Uani 0.184(8) 1 d D U P A 2
C25B C -0.2509(14) 0.0333(8) 0.4016(11) 0.070(7) Uani 0.184(8) 1 d D U P A 2
N8B N 0.8069(12) 0.4337(10) 0.4262(13) 0.126(5) Uani 0.351(8) 1 d D U P B 2
C50B C 0.7601(10) 0.3895(8) 0.4370(9) 0.102(4) Uani 0.351(8) 1 d D U P B 2
N10 N 0.7520(5) 0.5513(3) 0.8621(3) 0.1414(19) Uani 1 1 d D . . . .
C1_1 C 0.0617(12) 0.4638(8) 0.6666(10) 0.120(5) Uani 0.382(4) 1 d D U P C -1
H1A_1 H 0.040963 0.491104 0.717852 0.144 Uiso 0.382(4) 1 calc R U P C -1
H1B_1 H 0.053478 0.497448 0.639990 0.144 Uiso 0.382(4) 1 calc R U P C -1
C2_1 C 0.1767(11) 0.4461(11) 0.6720(14) 0.139(5) Uani 0.382(4) 1 d D U P C -1
H2A_1 H 0.185277 0.417720 0.704058 0.167 Uiso 0.382(4) 1 calc R U P C -1
H2B_1 H 0.193354 0.412233 0.621241 0.167 Uiso 0.382(4) 1 calc R U P C -1
C3_1 C 0.2531(12) 0.5129(9) 0.7025(11) 0.158(4) Uani 0.382(4) 1 d D U P C -1
H3A_1 H 0.247178 0.537130 0.757115 0.190 Uiso 0.382(4) 1 calc R U P C -1
H3B_1 H 0.226866 0.548666 0.681839 0.190 Uiso 0.382(4) 1 calc R U P C -1
C4_1 C 0.3685(13) 0.5116(13) 0.6943(12) 0.175(5) Uani 0.382(4) 1 d D U P C -1
H4A_1 H 0.379081 0.516214 0.646839 0.210 Uiso 0.382(4) 1 calc R U P C -1
H4B_1 H 0.390235 0.461096 0.688772 0.210 Uiso 0.382(4) 1 calc R U P C -1
C5_1 C 0.4413(17) 0.5713(12) 0.7566(12) 0.190(5) Uani 0.382(4) 1 d D U P C -1
H5A_1 H 0.394306 0.602331 0.792750 0.228 Uiso 0.382(4) 1 calc R U P C -1
H5B_1 H 0.477816 0.542282 0.781515 0.228 Uiso 0.382(4) 1 calc R U P C -1
C6_1 C 0.5209(18) 0.6265(11) 0.7577(16) 0.205(5) Uani 0.382(4) 1 d D U P C -1
H6A_1 H 0.537476 0.609934 0.705186 0.245 Uiso 0.382(4) 1 calc R U P C -1
H6B_1 H 0.583228 0.619609 0.786153 0.245 Uiso 0.382(4) 1 calc R U P C -1
C7_1 C 0.512(2) 0.7099(11) 0.7864(14) 0.207(5) Uani 0.382(4) 1 d D U P C -1
H7A_1 H 0.469750 0.717466 0.745771 0.249 Uiso 0.382(4) 1 calc R U P C -1
H7B_1 H 0.582236 0.731617 0.788068 0.249 Uiso 0.382(4) 1 calc R U P C -1
C8_1 C 0.471(2) 0.7623(13) 0.8579(14) 0.207(5) Uani 0.382(4) 1 d D U P C -1
H8A_1 H 0.452370 0.726972 0.880573 0.248 Uiso 0.382(4) 1 calc R U P C -1
H8B_1 H 0.535042 0.790971 0.888117 0.248 Uiso 0.382(4) 1 calc R U P C -1
C9_1 C 0.3933(18) 0.8193(13) 0.8843(13) 0.211(5) Uani 0.382(4) 1 d D U P C -1
H9A_1 H 0.333466 0.794219 0.895471 0.253 Uiso 0.382(4) 1 calc R U P C -1
H9B_1 H 0.368970 0.831282 0.841469 0.253 Uiso 0.382(4) 1 calc R U P C -1
C10_1 C 0.420(2) 0.8938(14) 0.9510(19) 0.232(6) Uani 0.382(4) 1 d D U P C -1
H10A_1 H 0.451230 0.931048 0.934817 0.279 Uiso 0.382(4) 1 calc R U P C -1
H10B_1 H 0.469911 0.886796 0.987981 0.279 Uiso 0.382(4) 1 calc R U P C -1
C11_1 C 0.320(3) 0.9233(18) 0.987(2) 0.246(6) Uani 0.382(4) 1 d D U P C -1
H11A_1 H 0.266287 0.880534 0.968027 0.295 Uiso 0.382(4) 1 calc R U P C -1
H11B_1 H 0.333684 0.938393 1.041933 0.295 Uiso 0.382(4) 1 calc R U P C -1
C12_1 C 0.275(2) 0.9894(19) 0.975(2) 0.265(6) Uani 0.382(4) 1 d D U P C -1
H12A_1 H 0.282027 0.981462 0.922618 0.318 Uiso 0.382(4) 1 calc R U P C -1
H12B_1 H 0.317678 1.035922 1.007904 0.318 Uiso 0.382(4) 1 calc R U P C -1
C13_1 C 0.161(2) 1.0050(18) 0.9891(16) 0.267(7) Uani 0.382(4) 1 d D U P C -1
H13A_1 H 0.124115 0.955434 0.977737 0.320 Uiso 0.382(4) 1 calc R U P C -1
H13B_1 H 0.160348 1.035391 1.043671 0.320 Uiso 0.382(4) 1 calc R U P C -1
C14_1 C 0.095(2) 1.0439(17) 0.9496(14) 0.270(8) Uani 0.382(4) 1 d D U P C -1
H14A_1 H 0.025575 1.038986 0.964973 0.324 Uiso 0.382(4) 1 calc R U P C -1
H14B_1 H 0.118744 1.098003 0.978199 0.324 Uiso 0.382(4) 1 calc R U P C -1
C15_1 C 0.072(2) 1.0386(16) 0.8725(14) 0.281(8) Uani 0.382(4) 1 d D U P C -1
H15A_1 H -0.001491 1.050591 0.867975 0.338 Uiso 0.382(4) 1 calc R U P C -1
H15B_1 H 0.075174 0.984730 0.838155 0.338 Uiso 0.382(4) 1 calc R U P C -1
C16_1 C 0.1355(15) 1.0866(9) 0.8404(9) 0.117(5) Uani 0.382(4) 1 d D U P C -1
H16A_1 H 0.107566 1.074801 0.788643 0.176 Uiso 0.382(4) 1 calc R U P C -1
H16B_1 H 0.130850 1.140732 0.871243 0.176 Uiso 0.382(4) 1 calc R U P C -1
H16C_1 H 0.208124 1.074347 0.841186 0.176 Uiso 0.382(4) 1 calc R U P C -1
C1_3 C 0.4547(17) 0.2016(12) 0.6986(12) 0.114(6) Uani 0.264(4) 1 d D U P D -1
H1A_3 H 0.491533 0.206464 0.746748 0.137 Uiso 0.264(4) 1 calc R U P D -1
H1B_3 H 0.440565 0.146922 0.666297 0.137 Uiso 0.264(4) 1 calc R U P D -1
C2_3 C 0.3526(19) 0.239(3) 0.714(2) 0.122(5) Uani 0.264(4) 1 d D U P D -1
H2A_3 H 0.366759 0.294792 0.740473 0.146 Uiso 0.264(4) 1 calc R U P D -1
H2B_3 H 0.311886 0.228877 0.665111 0.146 Uiso 0.264(4) 1 calc R U P D -1
C3_3 C 0.2903(15) 0.2108(14) 0.7594(15) 0.149(4) Uani 0.264(4) 1 d D U P D -1
H3A_3 H 0.332434 0.218633 0.806697 0.179 Uiso 0.264(4) 1 calc R U P D -1
H3B_3 H 0.272999 0.155649 0.731306 0.179 Uiso 0.264(4) 1 calc R U P D -1
C4_3 C 0.1883(15) 0.2523(13) 0.7783(14) 0.155(5) Uani 0.264(4) 1 d D U P D -1
H4A_3 H 0.154200 0.239064 0.815126 0.186 Uiso 0.264(4) 1 calc R U P D -1
H4B_3 H 0.203223 0.307966 0.799609 0.186 Uiso 0.264(4) 1 calc R U P D -1
C5_3 C 0.119(2) 0.2255(14) 0.7037(19) 0.170(5) Uani 0.264(4) 1 d D U P D -1
H5A_3 H 0.150188 0.240676 0.667165 0.203 Uiso 0.264(4) 1 calc R U P D -1
H5B_3 H 0.049262 0.245302 0.711434 0.203 Uiso 0.264(4) 1 calc R U P D -1
C6_3 C 0.114(2) 0.1389(14) 0.6784(17) 0.175(5) Uani 0.264(4) 1 d D U P D -1
H6A_3 H 0.095406 0.112886 0.623456 0.210 Uiso 0.264(4) 1 calc R U P D -1
H6B_3 H 0.181494 0.122597 0.690960 0.210 Uiso 0.264(4) 1 calc R U P D -1
C7_3 C 0.031(2) 0.1200(14) 0.7200(16) 0.180(5) Uani 0.264(4) 1 d D U P D -1
H7A_3 H -0.019570 0.159516 0.735060 0.216 Uiso 0.264(4) 1 calc R U P D -1
H7B_3 H 0.062034 0.114518 0.765139 0.216 Uiso 0.264(4) 1 calc R U P D -1
C8_3 C -0.020(3) 0.0440(16) 0.6615(18) 0.197(6) Uani 0.264(4) 1 d D U P D -1
H8A_3 H -0.067326 0.053599 0.624366 0.236 Uiso 0.264(4) 1 calc R U P D -1
H8B_3 H 0.033629 0.011804 0.634398 0.236 Uiso 0.264(4) 1 calc R U P D -1
C9_3 C -0.081(2) 0.0027(15) 0.6973(16) 0.215(6) Uani 0.264(4) 1 d D U P D -1
H9A_3 H -0.141276 0.031094 0.718142 0.258 Uiso 0.264(4) 1 calc R U P D -1
H9B_3 H -0.036740 -0.001306 0.738982 0.258 Uiso 0.264(4) 1 calc R U P D -1
C10_3 C -0.117(2) -0.0754(15) 0.6393(19) 0.219(6) Uani 0.264(4) 1 d D U P D -1
H10A_3 H -0.055417 -0.098670 0.614435 0.263 Uiso 0.264(4) 1 calc R U P D -1
H10B_3 H -0.139037 -0.105520 0.666616 0.263 Uiso 0.264(4) 1 calc R U P D -1
C11_3 C -0.200(2) -0.0862(16) 0.5793(18) 0.228(6) Uani 0.264(4) 1 d D U P D -1
H11A_3 H -0.174876 -0.064055 0.545706 0.274 Uiso 0.264(4) 1 calc R U P D -1
H11B_3 H -0.259476 -0.057969 0.602343 0.274 Uiso 0.264(4) 1 calc R U P D -1
C12_3 C -0.237(3) -0.1687(18) 0.5323(17) 0.220(6) Uani 0.264(4) 1 d D U P D -1
H12A_3 H -0.179500 -0.196086 0.505729 0.264 Uiso 0.264(4) 1 calc R U P D -1
H12B_3 H -0.293089 -0.170675 0.493849 0.264 Uiso 0.264(4) 1 calc R U P D -1
C13_3 C -0.278(3) -0.2095(19) 0.5781(19) 0.224(6) Uani 0.264(4) 1 d D U P D -1
H13A_3 H -0.220032 -0.217738 0.609217 0.269 Uiso 0.264(4) 1 calc R U P D -1
H13B_3 H -0.327326 -0.178151 0.611885 0.269 Uiso 0.264(4) 1 calc R U P D -1
C14_3 C -0.332(3) -0.2849(19) 0.5250(19) 0.229(6) Uani 0.264(4) 1 d D U P D -1
H14A_3 H -0.280410 -0.318200 0.495644 0.274 Uiso 0.264(4) 1 calc R U P D -1
H14B_3 H -0.383443 -0.276774 0.489459 0.274 Uiso 0.264(4) 1 calc R U P D -1
C15_3 C -0.387(2) -0.324(2) 0.568(2) 0.238(7) Uani 0.264(4) 1 d D U P D -1
H15A_3 H -0.434632 -0.289632 0.600535 0.285 Uiso 0.264(4) 1 calc R U P D -1
H15B_3 H -0.427306 -0.370506 0.532306 0.285 Uiso 0.264(4) 1 calc R U P D -1
C16_3 C -0.306(3) -0.344(2) 0.616(2) 0.242(10) Uani 0.264(4) 1 d D U P D -1
H16A_3 H -0.340594 -0.369317 0.643326 0.363 Uiso 0.264(4) 1 calc R U P D -1
H16B_3 H -0.259353 -0.378874 0.583459 0.363 Uiso 0.264(4) 1 calc R U P D -1
H16C_3 H -0.266659 -0.298220 0.651503 0.363 Uiso 0.264(4) 1 calc R U P D -1
C1_4 C 0.4684(7) 0.1951(5) 0.6991(5) 0.100(2) Uani 0.736(4) 1 d D U P D -2
H1A_4 H 0.514625 0.196326 0.742274 0.120 Uiso 0.736(4) 1 calc R U P D -2
H1B_4 H 0.453642 0.141393 0.663516 0.120 Uiso 0.736(4) 1 calc R U P D -2
C2_4 C 0.3678(6) 0.2290(8) 0.7264(7) 0.114(3) Uani 0.736(4) 1 d D U P D -2
H2A_4 H 0.384075 0.280904 0.765763 0.136 Uiso 0.736(4) 1 calc R U P D -2
H2B_4 H 0.334903 0.198553 0.749942 0.136 Uiso 0.736(4) 1 calc R U P D -2
C3_4 C 0.2903(6) 0.2329(5) 0.6658(5) 0.124(2) Uani 0.736(4) 1 d D U P D -2
H3A_4 H 0.321464 0.266444 0.644905 0.148 Uiso 0.736(4) 1 calc R U P D -2
H3B_4 H 0.278241 0.181587 0.624643 0.148 Uiso 0.736(4) 1 calc R U P D -2
C4_4 C 0.1864(6) 0.2615(5) 0.6917(6) 0.144(3) Uani 0.736(4) 1 d D U P D -2
H4A_4 H 0.146846 0.271336 0.651597 0.173 Uiso 0.736(4) 1 calc R U P D -2
H4B_4 H 0.198333 0.310165 0.736516 0.173 Uiso 0.736(4) 1 calc R U P D -2
C5_4 C 0.1195(9) 0.2034(6) 0.7115(7) 0.159(3) Uani 0.736(4) 1 d D U P D -2
H5A_4 H 0.162810 0.184216 0.743070 0.190 Uiso 0.736(4) 1 calc R U P D -2
H5B_4 H 0.061329 0.228614 0.739444 0.190 Uiso 0.736(4) 1 calc R U P D -2
C6_4 C 0.0771(9) 0.1359(6) 0.6348(7) 0.190(4) Uani 0.736(4) 1 d D U P D -2
H6A_4 H 0.034632 0.155165 0.602934 0.227 Uiso 0.736(4) 1 calc R U P D -2
H6B_4 H 0.135246 0.110158 0.607243 0.227 Uiso 0.736(4) 1 calc R U P D -2
C7_4 C 0.0119(10) 0.0812(7) 0.6539(8) 0.189(4) Uani 0.736(4) 1 d D U P D -2
H7A_4 H -0.049162 0.106215 0.677688 0.227 Uiso 0.736(4) 1 calc R U P D -2
H7B_4 H 0.052982 0.066521 0.690103 0.227 Uiso 0.736(4) 1 calc R U P D -2
C8_4 C -0.0235(9) 0.0106(7) 0.5829(8) 0.214(4) Uani 0.736(4) 1 d D U P D -2
H8A_4 H -0.062238 0.023984 0.544916 0.257 Uiso 0.736(4) 1 calc R U P D -2
H8B_4 H 0.035985 -0.018339 0.560887 0.257 Uiso 0.736(4) 1 calc R U P D -2
C9_4 C -0.0933(9) -0.0340(7) 0.6118(8) 0.197(4) Uani 0.736(4) 1 d D U P D -2
H9A_4 H -0.055317 -0.041553 0.653864 0.236 Uiso 0.736(4) 1 calc R U P D -2
H9B_4 H -0.154563 -0.005532 0.630556 0.236 Uiso 0.736(4) 1 calc R U P D -2
C10_4 C -0.1274(10) -0.1097(8) 0.5489(8) 0.233(4) Uani 0.736(4) 1 d D U P D -2
H10A_4 H -0.067229 -0.139430 0.529747 0.280 Uiso 0.736(4) 1 calc R U P D -2
H10B_4 H -0.167856 -0.103520 0.507070 0.280 Uiso 0.736(4) 1 calc R U P D -2
C11_4 C -0.1961(10) -0.1486(8) 0.5872(8) 0.223(4) Uani 0.736(4) 1 d D U P D -2
H11A_4 H -0.153720 -0.153078 0.629360 0.267 Uiso 0.736(4) 1 calc R U P D -2
H11B_4 H -0.253183 -0.116186 0.608207 0.267 Uiso 0.736(4) 1 calc R U P D -2
C12_4 C -0.2400(11) -0.2244(8) 0.5346(9) 0.240(5) Uani 0.736(4) 1 d D U P D -2
H12A_4 H -0.183837 -0.254553 0.508184 0.288 Uiso 0.736(4) 1 calc R U P D -2
H12B_4 H -0.290268 -0.219289 0.496562 0.288 Uiso 0.736(4) 1 calc R U P D -2
C13_4 C -0.2924(12) -0.2654(9) 0.5731(9) 0.240(5) Uani 0.736(4) 1 d D U P D -2
H13A_4 H -0.240925 -0.269906 0.610896 0.288 Uiso 0.736(4) 1 calc R U P D -2
H13B_4 H -0.346382 -0.233573 0.600690 0.288 Uiso 0.736(4) 1 calc R U P D -2
C14_4 C -0.3412(12) -0.3417(8) 0.5265(9) 0.249(5) Uani 0.736(4) 1 d D U P D -2
H14A_4 H -0.287818 -0.374720 0.499511 0.298 Uiso 0.736(4) 1 calc R U P D -2
H14B_4 H -0.393235 -0.338184 0.488427 0.298 Uiso 0.736(4) 1 calc R U P D -2
C15_4 C -0.3927(13) -0.3773(10) 0.5707(10) 0.253(6) Uani 0.736(4) 1 d D U P D -2
H15A_4 H -0.440796 -0.342325 0.602272 0.303 Uiso 0.736(4) 1 calc R U P D -2
H15B_4 H -0.340043 -0.387818 0.603979 0.303 Uiso 0.736(4) 1 calc R U P D -2
C16_4 C -0.4513(11) -0.4502(9) 0.5175(10) 0.283(7) Uani 0.736(4) 1 d D U P D -2
H16A_4 H -0.485243 -0.473792 0.546279 0.424 Uiso 0.736(4) 1 calc R U P D -2
H16B_4 H -0.503648 -0.439335 0.484975 0.424 Uiso 0.736(4) 1 calc R U P D -2
H16C_4 H -0.403166 -0.484706 0.486678 0.424 Uiso 0.736(4) 1 calc R U P D -2
C1_5 C -0.3396(9) 0.3214(7) 1.0116(6) 0.210(5) Uani 0.816(9) 1 d D U P E 1
H1A_5 H -0.403336 0.347633 1.024478 0.314 Uiso 0.816(9) 1 calc R U P E 1
H1B_5 H -0.346091 0.272922 1.016179 0.314 Uiso 0.816(9) 1 calc R U P E 1
H1C_5 H -0.281062 0.352907 1.045923 0.314 Uiso 0.816(9) 1 calc R U P E 1
C2_5 C -0.3219(8) 0.3073(6) 0.9324(5) 0.173(4) Uani 0.816(9) 1 d D U P E 1
H2A_5 H -0.382775 0.276967 0.898854 0.208 Uiso 0.816(9) 1 calc R U P E 1
H2B_5 H -0.317931 0.356725 0.928514 0.208 Uiso 0.816(9) 1 calc R U P E 1
C3_5 C -0.2283(9) 0.2680(6) 0.9047(5) 0.173(3) Uani 0.816(9) 1 d D U P E 1
H3_5 H -0.177104 0.312476 0.931140 0.207 Uiso 0.816(9) 1 calc R U P E 1
C4_5 C -0.1823(10) 0.2188(8) 0.9333(7) 0.212(4) Uani 0.816(9) 1 d D U P E 1
H4A_5 H -0.231397 0.174457 0.921489 0.254 Uiso 0.816(9) 1 calc R U P E 1
H4B_5 H -0.169946 0.245506 0.988584 0.254 Uiso 0.816(9) 1 calc R U P E 1
C5_5 C -0.0847(12) 0.1920(9) 0.9034(8) 0.246(6) Uani 0.816(9) 1 d D U P E 1
H5A_5 H -0.057115 0.158298 0.925479 0.368 Uiso 0.816(9) 1 calc R U P E 1
H5B_5 H -0.096434 0.164372 0.848761 0.368 Uiso 0.816(9) 1 calc R U P E 1
H5C_5 H -0.034916 0.235496 0.915928 0.368 Uiso 0.816(9) 1 calc R U P E 1
C1_6 C -0.404(3) 0.303(3) 0.945(2) 0.217(12) Uani 0.184(9) 1 d D U P E 2
H1A_6 H -0.466517 0.280204 0.953587 0.325 Uiso 0.184(9) 1 calc R U P E 2
H1B_6 H -0.376002 0.346042 0.991287 0.325 Uiso 0.184(9) 1 calc R U P E 2
H1C_6 H -0.420248 0.321480 0.905557 0.325 Uiso 0.184(9) 1 calc DR U P E 2
C2_6 C -0.324(3) 0.245(2) 0.9204(19) 0.195(7) Uani 0.184(9) 1 d D U P E 2
H2A_6 H -0.312891 0.226597 0.960195 0.234 Uiso 0.184(9) 1 calc R U P E 2
H2B_6 H -0.356795 0.202225 0.875129 0.234 Uiso 0.184(9) 1 calc R U P E 2
C3_6 C -0.222(2) 0.2632(16) 0.9031(7) 0.186(7) Uani 0.184(9) 1 d D U P E 2
H3_6 H -0.236717 0.317913 0.920609 0.223 Uiso 0.184(9) 1 calc R U P E 2
C4_6 C -0.128(3) 0.283(2) 0.9541(13) 0.175(6) Uani 0.184(9) 1 d D U P E 2
H4A_6 H -0.149824 0.301493 1.005455 0.210 Uiso 0.184(9) 1 calc R U P E 2
H4B_6 H -0.092805 0.326949 0.949965 0.210 Uiso 0.184(9) 1 calc R U P E 2
C5_6 C -0.048(4) 0.228(3) 0.949(3) 0.204(12) Uani 0.184(9) 1 d D U P E 2
H5A_6 H 0.008733 0.252710 0.988653 0.307 Uiso 0.184(9) 1 calc R U P E 2
H5B_6 H -0.079117 0.184567 0.955960 0.307 Uiso 0.184(9) 1 calc R U P E 2
H5C_6 H -0.021632 0.210231 0.900016 0.307 Uiso 0.184(9) 1 calc R U P E 2
C1_7 C 0.1840(10) 0.2075(7) 0.2105(7) 0.178(5) Uani 0.710(10) 1 d D U P F 1
H1A_7 H 0.232234 0.172804 0.179902 0.267 Uiso 0.710(10) 1 calc R U P F 1
H1B_7 H 0.215718 0.259361 0.232055 0.267 Uiso 0.710(10) 1 calc R U P F 1
H1C_7 H 0.167846 0.192850 0.251004 0.267 Uiso 0.710(10) 1 calc R U P F 1
C2_7 C 0.0863(9) 0.2034(8) 0.1623(6) 0.155(4) Uani 0.710(10) 1 d D U P F 1
H2A_7 H 0.102728 0.217404 0.120974 0.187 Uiso 0.710(10) 1 calc R U P F 1
H2B_7 H 0.054785 0.150795 0.139951 0.187 Uiso 0.710(10) 1 calc R U P F 1
C3_7 C 0.0112(9) 0.2558(6) 0.2077(5) 0.142(4) Uani 0.710(10) 1 d D U P F 1
H3_7 H 0.046572 0.307695 0.226900 0.171 Uiso 0.710(10) 1 calc R U P F 1
C4_7 C -0.0853(10) 0.2580(9) 0.1603(6) 0.159(4) Uani 0.710(10) 1 d D U P F 1
H4A_7 H -0.065480 0.275370 0.121859 0.190 Uiso 0.710(10) 1 calc R U P F 1
H4B_7 H -0.118451 0.206083 0.133933 0.190 Uiso 0.710(10) 1 calc R U P F 1
C5_7 C -0.1584(11) 0.3068(8) 0.2031(8) 0.164(5) Uani 0.710(10) 1 d D U P F 1
H5A_7 H -0.219108 0.306032 0.169693 0.246 Uiso 0.710(10) 1 calc R U P F 1
H5B_7 H -0.179692 0.289312 0.240607 0.246 Uiso 0.710(10) 1 calc R U P F 1
H5C_7 H -0.126693 0.358636 0.228527 0.246 Uiso 0.710(10) 1 calc R U P F 1
C1_8 C 0.180(2) 0.1895(14) 0.1304(14) 0.166(9) Uani 0.290(10) 1 d D U P F 2
H1A_8 H 0.225684 0.147726 0.111884 0.249 Uiso 0.290(10) 1 calc R U P F 2
H1B_8 H 0.138050 0.192269 0.087929 0.249 Uiso 0.290(10) 1 calc R U P F 2
H1C_8 H 0.222081 0.237324 0.157755 0.249 Uiso 0.290(10) 1 calc R U P F 2
C2_8 C 0.110(2) 0.1760(15) 0.1828(16) 0.158(7) Uani 0.290(10) 1 d D U P F 2
H2A_8 H 0.151251 0.173019 0.225951 0.190 Uiso 0.290(10) 1 calc R U P F 2
H2B_8 H 0.066862 0.127772 0.155828 0.190 Uiso 0.290(10) 1 calc R U P F 2
C3_8 C 0.0396(17) 0.2435(11) 0.2103(8) 0.153(6) Uani 0.290(10) 1 d D U P F 2
H3_8 H 0.086724 0.290555 0.229300 0.184 Uiso 0.290(10) 1 calc R U P F 2
C4_8 C -0.039(3) 0.249(2) 0.1516(11) 0.159(6) Uani 0.290(10) 1 d D U P F 2
H4A_8 H -0.084317 0.201932 0.128670 0.190 Uiso 0.290(10) 1 calc R U P F 2
H4B_8 H -0.002088 0.254280 0.111415 0.190 Uiso 0.290(10) 1 calc R U P F 2
C5_8 C -0.106(3) 0.3161(19) 0.183(2) 0.166(10) Uani 0.290(10) 1 d D U P F 2
H5A_8 H -0.155261 0.316742 0.142420 0.249 Uiso 0.290(10) 1 calc R U P F 2
H5B_8 H -0.144775 0.311061 0.221837 0.249 Uiso 0.290(10) 1 calc R U P F 2
H5C_8 H -0.062475 0.363454 0.204568 0.249 Uiso 0.290(10) 1 calc R U P F 2
C1_9 C 0.7341(14) 0.7311(7) 1.0364(8) 0.265(6) Uani 0.689(7) 1 d D U P G 2
H1A_9 H 0.680459 0.766859 1.041268 0.397 Uiso 0.689(7) 1 calc R U P G 2
H1B_9 H 0.732517 0.713101 1.076354 0.397 Uiso 0.689(7) 1 calc R U P G 2
H1C_9 H 0.802113 0.756463 1.040342 0.397 Uiso 0.689(7) 1 calc R U P G 2
C2_9 C 0.7161(14) 0.6695(8) 0.9667(8) 0.234(4) Uani 0.689(7) 1 d D U P G 2
H2A_9 H 0.714383 0.690553 0.928278 0.280 Uiso 0.689(7) 1 calc R U P G 2
H2B_9 H 0.645361 0.647549 0.963993 0.280 Uiso 0.689(7) 1 calc R U P G 2
C3_9 C 0.7855(11) 0.6036(6) 0.9413(6) 0.215(4) Uani 0.689(7) 1 d D U P G 2
H3_9 H 0.771954 0.574405 0.971970 0.257 Uiso 0.689(7) 1 calc R U P G 2
C4_9 C 0.8985(10) 0.6261(7) 0.9561(7) 0.222(4) Uani 0.689(7) 1 d D U P G 2
H4A_9 H 0.909946 0.667879 0.940199 0.267 Uiso 0.689(7) 1 calc R U P G 2
H4B_9 H 0.916014 0.647534 1.011178 0.267 Uiso 0.689(7) 1 calc R U P G 2
C5_9 C 0.9724(10) 0.5716(6) 0.9234(7) 0.204(5) Uani 0.689(7) 1 d D U P G 2
H5A_9 H 1.042410 0.596215 0.939119 0.307 Uiso 0.689(7) 1 calc R U P G 2
H5B_9 H 0.965697 0.530446 0.939998 0.307 Uiso 0.689(7) 1 calc R U P G 2
H5C_9 H 0.959589 0.550926 0.868548 0.307 Uiso 0.689(7) 1 calc R U P G 2
C1_10 C 0.611(2) 0.6857(17) 0.9719(18) 0.246(7) Uani 0.311(7) 1 d D U P G 1
H1A_10 H 0.570672 0.728604 0.973930 0.370 Uiso 0.311(7) 1 calc R U P G 1
H1B_10 H 0.568634 0.638220 0.943224 0.370 Uiso 0.311(7) 1 calc R U P G 1
H1C_10 H 0.629743 0.690182 1.022942 0.370 Uiso 0.311(7) 1 calc R U P G 1
C2_10 C 0.707(3) 0.6861(10) 0.9342(15) 0.228(5) Uani 0.311(7) 1 d D U P G 1
H2A_10 H 0.752305 0.732982 0.962400 0.274 Uiso 0.311(7) 1 calc R U P G 1
H2B_10 H 0.690639 0.680546 0.881956 0.274 Uiso 0.311(7) 1 calc R U P G 1
C3_10 C 0.7575(19) 0.6170(8) 0.9364(7) 0.226(5) Uani 0.311(7) 1 d D U P G 1
H3_10 H 0.827795 0.635698 0.931236 0.271 Uiso 0.311(7) 1 calc R U P G 1
C4_10 C 0.793(2) 0.6064(16) 1.0018(8) 0.231(5) Uani 0.311(7) 1 d D U P G 1
H4A_10 H 0.740393 0.574705 1.012236 0.278 Uiso 0.311(7) 1 calc R U P G 1
H4B_10 H 0.803517 0.655994 1.045574 0.278 Uiso 0.311(7) 1 calc R U P G 1
C5_10 C 0.892(2) 0.5683(17) 0.9889(18) 0.234(7) Uani 0.311(7) 1 d D U P G 1
H5A_10 H 0.917388 0.560584 1.033621 0.350 Uiso 0.311(7) 1 calc R U P G 1
H5B_10 H 0.880669 0.519147 0.945755 0.350 Uiso 0.311(7) 1 calc R U P G 1
H5C_10 H 0.943589 0.600174 0.978985 0.350 Uiso 0.311(7) 1 calc R U P G 1
C1_11 C 0.3280(8) 0.0423(6) 0.2217(7) 0.177(5) Uani 0.851(9) 1 d D U P H 1
H1A_11 H 0.283401 0.048739 0.182197 0.266 Uiso 0.851(9) 1 calc R U P H 1
H1B_11 H 0.290272 0.010835 0.241197 0.266 Uiso 0.851(9) 1 calc R U P H 1
H1C_11 H 0.348203 0.092088 0.262438 0.266 Uiso 0.851(9) 1 calc R U P H 1
C2_11 C 0.4249(7) 0.0039(5) 0.1893(4) 0.139(3) Uani 0.851(9) 1 d D U P H 1
H2A_11 H 0.403748 -0.045814 0.147380 0.167 Uiso 0.851(9) 1 calc R U P H 1
H2B_11 H 0.461654 0.035404 0.168612 0.167 Uiso 0.851(9) 1 calc R U P H 1
C3_11 C 0.4987(6) -0.0083(4) 0.2471(4) 0.123(2) Uani 0.851(9) 1 d D U P H 1
H3_11 H 0.459340 -0.042523 0.264163 0.147 Uiso 0.851(9) 1 calc R U P H 1
C4_11 C 0.5955(7) -0.0469(5) 0.2197(5) 0.130(3) Uani 0.851(9) 1 d D U P H 1
H4A_11 H 0.640695 -0.013114 0.206503 0.156 Uiso 0.851(9) 1 calc R U P H 1
H4B_11 H 0.633575 -0.056580 0.260387 0.156 Uiso 0.851(9) 1 calc R U P H 1
C5_11 C 0.5706(7) -0.1207(5) 0.1522(4) 0.145(3) Uani 0.851(9) 1 d D U P H 1
H5A_11 H 0.634936 -0.144490 0.135686 0.217 Uiso 0.851(9) 1 calc R U P H 1
H5B_11 H 0.526808 -0.154566 0.165416 0.217 Uiso 0.851(9) 1 calc R U P H 1
H5C_11 H 0.533920 -0.111140 0.111582 0.217 Uiso 0.851(9) 1 calc R U P H 1
C1_12 C 0.351(4) 0.085(3) 0.221(3) 0.132(11) Uani 0.149(9) 1 d D U P H 2
H1A_12 H 0.280939 0.082118 0.196532 0.198 Uiso 0.149(9) 1 calc R U P H 2
H1B_12 H 0.352818 0.118735 0.274458 0.198 Uiso 0.149(9) 1 calc R U P H 2
H1C_12 H 0.400440 0.105348 0.197633 0.198 Uiso 0.149(9) 1 calc R U P H 2
C2_12 C 0.378(3) 0.007(2) 0.213(2) 0.128(7) Uani 0.149(9) 1 d D U P H 2
H2A_12 H 0.324784 -0.012286 0.234754 0.153 Uiso 0.149(9) 1 calc R U P H 2
H2B_12 H 0.372145 -0.025600 0.158349 0.153 Uiso 0.149(9) 1 calc R U P H 2
C3_12 C 0.481(2) -0.0022(11) 0.2458(8) 0.130(6) Uani 0.149(9) 1 d D U P H 2
H3_12 H 0.460247 -0.037594 0.268482 0.157 Uiso 0.149(9) 1 calc R U P H 2
C4_12 C 0.561(4) -0.046(3) 0.1991(16) 0.130(7) Uani 0.149(9) 1 d D U P H 2
H4A_12 H 0.581757 -0.021122 0.166663 0.155 Uiso 0.149(9) 1 calc R U P H 2
H4B_12 H 0.530409 -0.097464 0.166070 0.155 Uiso 0.149(9) 1 calc R U P H 2
C5_12 C 0.658(3) -0.053(3) 0.245(2) 0.130(10) Uani 0.149(9) 1 d D U P H 2
H5A_12 H 0.707016 -0.082877 0.210809 0.195 Uiso 0.149(9) 1 calc R U P H 2
H5B_12 H 0.689898 -0.002859 0.276883 0.195 Uiso 0.149(9) 1 calc R U P H 2
H5C_12 H 0.638494 -0.079284 0.276289 0.195 Uiso 0.149(9) 1 calc R U P H 2
C1_2 C 0.0411(8) 0.4719(5) 0.6667(7) 0.114(3) Uani 0.618(4) 1 d D U P C -2
H1A_2 H -0.004610 0.503208 0.703754 0.137 Uiso 0.618(4) 1 calc R U P C -2
H1B_2 H 0.049544 0.494851 0.630437 0.137 Uiso 0.618(4) 1 calc R U P C -2
C2_2 C 0.1482(7) 0.4713(5) 0.7075(6) 0.114(3) Uani 0.618(4) 1 d D U P C -2
H2A_2 H 0.174961 0.524252 0.738763 0.137 Uiso 0.618(4) 1 calc R U P C -2
H2B_2 H 0.139711 0.445490 0.741298 0.137 Uiso 0.618(4) 1 calc R U P C -2
C3_2 C 0.2273(8) 0.4314(6) 0.6530(6) 0.122(3) Uani 0.618(4) 1 d D U P C -2
H3A_2 H 0.231506 0.454698 0.616639 0.147 Uiso 0.618(4) 1 calc R U P C -2
H3B_2 H 0.202791 0.377462 0.624389 0.147 Uiso 0.618(4) 1 calc R U P C -2
C4_2 C 0.3358(8) 0.4356(6) 0.6922(7) 0.155(3) Uani 0.618(4) 1 d D U P C -2
H4A_2 H 0.331078 0.405354 0.722374 0.186 Uiso 0.618(4) 1 calc R U P C -2
H4B_2 H 0.381027 0.409197 0.652512 0.186 Uiso 0.618(4) 1 calc R U P C -2
C5_2 C 0.3895(11) 0.5084(7) 0.7411(8) 0.178(4) Uani 0.618(4) 1 d D U P C -2
H5A_2 H 0.439951 0.500218 0.777269 0.214 Uiso 0.618(4) 1 calc R U P C -2
H5B_2 H 0.338354 0.542241 0.770199 0.214 Uiso 0.618(4) 1 calc R U P C -2
C6_2 C 0.4466(14) 0.5485(7) 0.7013(8) 0.195(4) Uani 0.618(4) 1 d D U P C -2
H6A_2 H 0.511995 0.523399 0.688836 0.234 Uiso 0.618(4) 1 calc R U P C -2
H6B_2 H 0.404735 0.536830 0.653018 0.234 Uiso 0.618(4) 1 calc R U P C -2
C7_2 C 0.4735(14) 0.6288(7) 0.7336(8) 0.201(4) Uani 0.618(4) 1 d D U P C -2
H7A_2 H 0.434402 0.648175 0.700299 0.241 Uiso 0.618(4) 1 calc R U P C -2
H7B_2 H 0.547213 0.633783 0.725810 0.241 Uiso 0.618(4) 1 calc R U P C -2
C8_2 C 0.4640(14) 0.6862(8) 0.8117(8) 0.217(4) Uani 0.618(4) 1 d D U P C -2
H8A_2 H 0.486981 0.663097 0.846577 0.260 Uiso 0.618(4) 1 calc R U P C -2
H8B_2 H 0.389556 0.694164 0.816269 0.260 Uiso 0.618(4) 1 calc R U P C -2
C9_2 C 0.5212(15) 0.7639(9) 0.8396(10) 0.226(5) Uani 0.618(4) 1 d D U P C -2
H9A_2 H 0.595331 0.753636 0.837132 0.272 Uiso 0.618(4) 1 calc R U P C -2
H9B_2 H 0.503093 0.782224 0.800118 0.272 Uiso 0.618(4) 1 calc R U P C -2
C10_2 C 0.5176(13) 0.8297(8) 0.9101(9) 0.209(4) Uani 0.618(4) 1 d D U P C -2
H10A_2 H 0.562890 0.819830 0.947727 0.251 Uiso 0.618(4) 1 calc R U P C -2
H10B_2 H 0.552851 0.872344 0.903558 0.251 Uiso 0.618(4) 1 calc R U P C -2
C11_2 C 0.4281(15) 0.8587(10) 0.9453(12) 0.240(5) Uani 0.618(4) 1 d D U P C -2
H11A_2 H 0.447018 0.866097 0.997826 0.289 Uiso 0.618(4) 1 calc R U P C -2
H11B_2 H 0.377351 0.814297 0.924170 0.289 Uiso 0.618(4) 1 calc R U P C -2
C12_2 C 0.3659(16) 0.9203(12) 0.9533(14) 0.247(5) Uani 0.618(4) 1 d D U P C -2
H12A_2 H 0.345676 0.913187 0.900986 0.296 Uiso 0.618(4) 1 calc R U P C -2
H12B_2 H 0.415828 0.965207 0.974550 0.296 Uiso 0.618(4) 1 calc R U P C -2
C13_2 C 0.2719(17) 0.9478(13) 0.9919(14) 0.256(6) Uani 0.618(4) 1 d D U P C -2
H13A_2 H 0.290013 0.979209 1.046108 0.307 Uiso 0.618(4) 1 calc R U P C -2
H13B_2 H 0.223011 0.905000 0.985730 0.307 Uiso 0.618(4) 1 calc R U P C -2
C14_2 C 0.2268(18) 0.9943(12) 0.9528(13) 0.281(6) Uani 0.618(4) 1 d D U P C -2
H14A_2 H 0.266453 0.978535 0.908444 0.337 Uiso 0.618(4) 1 calc R U P C -2
H14B_2 H 0.157586 0.967722 0.932933 0.337 Uiso 0.618(4) 1 calc R U P C -2
C15_2 C 0.2053(19) 1.0719(10) 0.9634(11) 0.288(6) Uani 0.618(4) 1 d D U P C -2
H15A_2 H 0.271804 1.102775 0.976082 0.346 Uiso 0.618(4) 1 calc R U P C -2
H15B_2 H 0.164241 1.093833 1.006709 0.346 Uiso 0.618(4) 1 calc R U P C -2
C16_2 C 0.1464(17) 1.0787(11) 0.8947(12) 0.292(10) Uani 0.618(4) 1 d D U P C -2
H16A_2 H 0.172847 1.043670 0.848637 0.437 Uiso 0.618(4) 1 calc R U P C -2
H16B_2 H 0.156632 1.130763 0.898998 0.437 Uiso 0.618(4) 1 calc R U P C -2
H16C_2 H 0.072429 1.066075 0.893135 0.437 Uiso 0.618(4) 1 calc R U P C -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0970
0.00 0.00 -1.00 0.1000
-1.00 0.00 0.00 0.1600
1.00 -1.00 0.00 0.1000
-1.00 1.00 0.00 0.1280
1.00 0.00 0.00 0.1810
2.00 1.00 -1.00 0.1900
-2.00 -1.00 1.00 0.1810
-2.00 1.00 -2.00 0.1370
-1.00 -2.00 2.00 0.1850
1.00 2.00 -2.00 0.1820
1.00 2.00 -1.00 0.1790
-1.00 -2.00 1.00 0.1870
-1.00 0.00 -2.00 0.1230
0.00 -1.00 -2.00 0.1180
0.00 -1.00 0.00 0.1860
0.00 2.00 -1.00 0.1870
1.00 -2.00 -1.00 0.1140
1.00 -2.00 0.00 0.1280
-1.00 2.00 -1.00 0.1580
1.00 3.00 -1.00 0.1760
-1.00 1.00 -3.00 0.1240
0.00 -2.00 3.00 0.1720
1.00 -1.00 3.00 0.1140
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
C25 N1 C3_5 116.7(7) . . ?
C25 N1 C3_6 118.0(9) . . ?
C18 N1 C25 123.3(6) . . ?
C18 N1 C3_5 120.0(6) . . ?
C18 N1 C3_6 118.6(9) . . ?
C54 N2 C50 108.0(4) . . ?
C54 N2 C1_1 125.6(9) . . ?
C54 N2 C1_2 124.8(7) . . ?
C50 N2 C1_1 125.4(8) . . ?
C50 N2 C1_2 127.1(7) . . ?
C8 N3 C3_7 116.8(6) . . ?
C8 N3 C3_8 117.8(8) . . ?
C9 N3 C8 123.7(5) . . ?
C9 N3 C3_7 119.1(6) . . ?
C9 N3 C3_8 117.3(8) . . ?
O1 C25 N1 118.8(7) . . ?
O1 C25 C52 123.8(6) . . ?
N1 C25 C52 117.4(7) . . ?
C53 C52 C25 116.9(6) . . ?
C53 C52 C19 124.0(6) . . ?
C19 C52 C25 119.1(6) . . ?
C52 C53 H53 122.2 . . ?
C54 C53 C52 115.6(6) . . ?
C54 C53 H53 122.2 . . ?
N2 C54 C53 135.9(5) . . ?
C21 C54 N2 106.3(5) . . ?
C21 C54 C53 117.8(5) . . ?
C6 C50 N2 136.7(5) . . ?
C22 C50 N2 106.0(5) . . ?
C22 C50 C6 117.3(5) . . ?
C50 C6 H6 120.8 . . ?
C7 C6 C50 118.4(5) . . ?
C7 C6 H6 120.8 . . ?
C6 C7 C8 118.5(5) . . ?
C6 C7 C24 122.6(5) . . ?
C24 C7 C8 118.9(5) . . ?
O2 C8 N3 120.9(5) . . ?
O2 C8 C7 121.9(5) . . ?
N3 C8 C7 117.2(5) . . ?
O3 C9 N3 120.8(6) . . ?
O3 C9 C10 121.0(6) . . ?
N3 C9 C10 118.2(6) . . ?
C11 C10 C9 123.2(6) . . ?
C11 C10 C24 116.5(6) . . ?
C24 C10 C9 120.4(5) . . ?
C10 C11 H11 117.4 . . ?
C12 C11 C10 125.2(6) . . ?
C12 C11 H11 117.4 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.7(5) . . ?
C11 C12 C25B 131.5(9) . . ?
C13 C12 H12 120.2 . . ?
C13 C12 C25B 108.8(9) . . ?
C12 C13 C14 127.6(5) . . ?
C12 C13 C23 114.5(5) . . ?
C23 C13 C14 117.9(5) . . ?
C15 C14 C13 129.9(5) . . ?
C15 C14 C20 111.4(6) . . ?
C20 C14 C13 118.7(4) . . ?
C14 C15 H15 118.0 . . ?
C14 C15 C25A 118.8(6) . . ?
C16 C15 C14 124.1(6) . . ?
C16 C15 H15 118.0 . . ?
C16 C15 C25A 117.1(5) . . ?
C15 C16 H16 118.8 . . ?
C15 C16 C17 122.3(6) . . ?
C17 C16 H16 118.8 . . ?
C16 C17 C18 123.3(6) . . ?
C16 C17 C19 117.4(6) . . ?
C19 C17 C18 119.3(7) . . ?
O4 C18 N1 117.9(7) . . ?
O4 C18 C17 123.4(7) . . ?
N1 C18 C17 118.6(6) . . ?
C17 C19 C52 122.1(6) . . ?
C20 C19 C52 119.7(5) . . ?
C20 C19 C17 118.2(6) . . ?
C19 C20 C14 126.6(5) . . ?
C19 C20 C21 114.8(6) . . ?
C21 C20 C14 118.6(5) . . ?
C54 C21 C20 128.0(6) . . ?
C22 C21 C54 109.9(5) . . ?
C22 C21 C20 122.0(5) . . ?
C50 C22 C23 126.5(6) . . ?
C21 C22 C50 109.8(5) . . ?
C21 C22 C23 123.6(5) . . ?
C22 C23 C13 119.1(5) . . ?
C24 C23 C13 125.2(5) . . ?
C24 C23 C22 115.7(5) . . ?
C10 C24 C7 121.6(5) . . ?
C23 C24 C7 119.5(5) . . ?
C23 C24 C10 118.9(5) . . ?
N4A C25A C15 176.6(7) . . ?
C29 N6 C30 108.6(4) . . ?
C29 N6 C1_3 125.6(10) . . ?
C29 N6 C1_4 125.3(5) . . ?
C30 N6 C1_3 124.5(9) . . ?
C30 N6 C1_4 126.0(5) . . ?
C43 N5 C26 125.1(5) . . ?
C43 N5 C3_11 117.7(5) . . ?
C43 N5 C3_12 117.5(9) . . ?
C26 N5 C3_11 117.2(5) . . ?
C26 N5 C3_12 116.7(9) . . ?
C29 C46 C45 127.5(5) . . ?
C47 C46 C45 122.3(5) . . ?
C47 C46 C29 110.2(5) . . ?
C45 C44 C27 119.4(5) . . ?
C45 C44 C42 118.3(5) . . ?
C42 C44 C27 122.3(5) . . ?
C46 C45 C44 114.7(4) . . ?
C46 C45 C39 120.4(5) . . ?
C44 C45 C39 124.9(5) . . ?
C29 C28 H28 121.2 . . ?
C27 C28 H28 121.2 . . ?
C27 C28 C29 117.5(5) . . ?
C45 C39 C38 117.2(5) . . ?
C40 C39 C45 115.1(5) . . ?
C40 C39 C38 127.7(5) . . ?
C46 C29 N6 105.9(5) . . ?
C46 C29 C28 117.7(5) . . ?
C28 C29 N6 136.4(4) . . ?
C46 C47 C48 120.7(5) . . ?
C46 C47 C30 109.1(5) . . ?
C48 C47 C30 130.1(6) . . ?
C48 C38 C39 118.5(5) . . ?
C37 C38 C39 127.8(5) . . ?
C37 C38 C48 113.7(6) . . ?
C44 C27 C26 118.2(5) . . ?
C28 C27 C44 123.1(5) . . ?
C28 C27 C26 118.7(4) . . ?
C47 C48 C38 120.8(6) . . ?
C47 C48 C49 112.5(5) . . ?
C49 C48 C38 126.6(5) . . ?
C44 C42 C43 120.0(5) . . ?
C41 C42 C44 117.6(6) . . ?
C41 C42 C43 122.3(5) . . ?
C38 C37 H37 119.5 . . ?
C38 C37 C36 121.1(6) . . ?
C38 C37 C50A 119.4(7) . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C50A 119.5(6) . . ?
C47 C30 N6 106.2(5) . . ?
C47 C30 C31 116.9(5) . . ?
C31 C30 N6 136.8(5) . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C50B 113.7(8) . . ?
C41 C40 C39 120.5(5) . . ?
C41 C40 H40 119.8 . . ?
C41 C40 C50B 125.8(8) . . ?
C37 C36 H36 118.3 . . ?
C35 C36 C37 123.4(6) . . ?
C35 C36 H36 118.3 . . ?
C30 C31 H31 122.0 . . ?
C30 C31 C32 116.0(5) . . ?
C32 C31 H31 122.0 . . ?
C48 C49 C32 120.3(5) . . ?
C48 C49 C35 116.3(6) . . ?
C32 C49 C35 123.4(7) . . ?
O6 C33 C32 123.0(7) . . ?
O6 C33 N10 120.8(7) . . ?
C32 C33 N10 116.2(7) . . ?
C31 C32 C49 124.2(6) . . ?
C31 C32 C33 117.6(6) . . ?
C49 C32 C33 118.2(6) . . ?
C36 C35 C49 118.8(6) . . ?
C36 C35 C34 121.3(7) . . ?
C49 C35 C34 119.9(7) . . ?
C42 C41 H41 118.2 . . ?
C40 C41 C42 123.6(5) . . ?
C40 C41 H41 118.2 . . ?
O8 C43 N5 121.8(6) . . ?
O8 C43 C42 120.9(6) . . ?
N5 C43 C42 117.3(5) . . ?
O5 C26 N5 120.8(5) . . ?
O5 C26 C27 122.1(5) . . ?
N5 C26 C27 117.1(5) . . ?
O7 C34 C35 126.6(8) . . ?
O7 C34 N10 116.1(8) . . ?
N10 C34 C35 117.3(7) . . ?
N8A C50A C37 176.7(11) . . ?
N4B C25B C12 168(3) . . ?
N8B C50B C40 169(2) . . ?
C33 N10 C3_9 113.3(7) . . ?
C33 N10 C3_10 114.8(9) . . ?
C34 N10 C33 124.9(6) . . ?
C34 N10 C3_9 121.7(7) . . ?
C34 N10 C3_10 117.7(8) . . ?
N2 C1_1 H1A_1 109.2 . . ?
N2 C1_1 H1B_1 109.2 . . ?
N2 C1_1 C2_1 111.9(11) . . ?
H1A_1 C1_1 H1B_1 107.9 . . ?
C2_1 C1_1 H1A_1 109.2 . . ?
C2_1 C1_1 H1B_1 109.2 . . ?
C1_1 C2_1 H2A_1 108.3 . . ?
C1_1 C2_1 H2B_1 108.3 . . ?
H2A_1 C2_1 H2B_1 107.4 . . ?
C3_1 C2_1 C1_1 115.9(14) . . ?
C3_1 C2_1 H2A_1 108.3 . . ?
C3_1 C2_1 H2B_1 108.3 . . ?
C2_1 C3_1 H3A_1 105.8 . . ?
C2_1 C3_1 H3B_1 105.8 . . ?
C2_1 C3_1 C4_1 126.2(15) . . ?
H3A_1 C3_1 H3B_1 106.2 . . ?
C4_1 C3_1 H3A_1 105.8 . . ?
C4_1 C3_1 H3B_1 105.8 . . ?
C3_1 C4_1 H4A_1 107.8 . . ?
C3_1 C4_1 H4B_1 107.8 . . ?
C3_1 C4_1 C5_1 118.2(16) . . ?
H4A_1 C4_1 H4B_1 107.1 . . ?
C5_1 C4_1 H4A_1 107.8 . . ?
C5_1 C4_1 H4B_1 107.8 . . ?
C4_1 C5_1 H5A_1 103.8 . . ?
C4_1 C5_1 H5B_1 103.8 . . ?
H5A_1 C5_1 H5B_1 105.4 . . ?
C6_1 C5_1 C4_1 133(2) . . ?
C6_1 C5_1 H5A_1 103.8 . . ?
C6_1 C5_1 H5B_1 103.8 . . ?
C5_1 C6_1 H6A_1 105.9 . . ?
C5_1 C6_1 H6B_1 105.9 . . ?
C5_1 C6_1 C7_1 125.5(19) . . ?
H6A_1 C6_1 H6B_1 106.3 . . ?
C7_1 C6_1 H6A_1 105.9 . . ?
C7_1 C6_1 H6B_1 105.9 . . ?
C6_1 C7_1 H7A_1 105.1 . . ?
C6_1 C7_1 H7B_1 105.1 . . ?
C6_1 C7_1 C8_1 128.7(19) . . ?
H7A_1 C7_1 H7B_1 105.9 . . ?
C8_1 C7_1 H7A_1 105.1 . . ?
C8_1 C7_1 H7B_1 105.1 . . ?
C7_1 C8_1 H8A_1 101.9 . . ?
C7_1 C8_1 H8B_1 101.9 . . ?
H8A_1 C8_1 H8B_1 104.7 . . ?
C9_1 C8_1 C7_1 141(2) . . ?
C9_1 C8_1 H8A_1 101.9 . . ?
C9_1 C8_1 H8B_1 101.9 . . ?
C8_1 C9_1 H9A_1 107.0 . . ?
C8_1 C9_1 H9B_1 107.0 . . ?
C8_1 C9_1 C10_1 121.3(19) . . ?
H9A_1 C9_1 H9B_1 106.7 . . ?
C10_1 C9_1 H9A_1 107.0 . . ?
C10_1 C9_1 H9B_1 107.0 . . ?
C9_1 C10_1 H10A_1 109.9 . . ?
C9_1 C10_1 H10B_1 109.9 . . ?
C9_1 C10_1 C11_1 108.9(19) . . ?
H10A_1 C10_1 H10B_1 108.3 . . ?
C11_1 C10_1 H10A_1 109.9 . . ?
C11_1 C10_1 H10B_1 109.9 . . ?
C10_1 C11_1 H11A_1 108.0 . . ?
C10_1 C11_1 H11B_1 108.0 . . ?
H11A_1 C11_1 H11B_1 107.2 . . ?
C12_1 C11_1 C10_1 117(2) . . ?
C12_1 C11_1 H11A_1 108.0 . . ?
C12_1 C11_1 H11B_1 108.0 . . ?
C11_1 C12_1 H12A_1 107.7 . . ?
C11_1 C12_1 H12B_1 107.7 . . ?
C11_1 C12_1 C13_1 119(2) . . ?
H12A_1 C12_1 H12B_1 107.1 . . ?
C13_1 C12_1 H12A_1 107.7 . . ?
C13_1 C12_1 H12B_1 107.7 . . ?
C12_1 C13_1 H13A_1 106.7 . . ?
C12_1 C13_1 H13B_1 106.7 . . ?
H13A_1 C13_1 H13B_1 106.6 . . ?
C14_1 C13_1 C12_1 122(2) . . ?
C14_1 C13_1 H13A_1 106.7 . . ?
C14_1 C13_1 H13B_1 106.7 . . ?
C13_1 C14_1 H14A_1 102.6 . . ?
C13_1 C14_1 H14B_1 102.6 . . ?
H14A_1 C14_1 H14B_1 105.0 . . ?
C15_1 C14_1 C13_1 138(2) . . ?
C15_1 C14_1 H14A_1 102.6 . . ?
C15_1 C14_1 H14B_1 102.6 . . ?
C14_1 C15_1 H15A_1 106.7 . . ?
C14_1 C15_1 H15B_1 106.7 . . ?
C14_1 C15_1 C16_1 122(2) . . ?
H15A_1 C15_1 H15B_1 106.6 . . ?
C16_1 C15_1 H15A_1 106.7 . . ?
C16_1 C15_1 H15B_1 106.7 . . ?
C15_1 C16_1 H16A_1 109.5 . . ?
C15_1 C16_1 H16B_1 109.5 . . ?
C15_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
N6 C1_3 H1A_3 109.3 . . ?
N6 C1_3 H1B_3 109.3 . . ?
N6 C1_3 C2_3 111.6(13) . . ?
H1A_3 C1_3 H1B_3 108.0 . . ?
C2_3 C1_3 H1A_3 109.3 . . ?
C2_3 C1_3 H1B_3 109.3 . . ?
C1_3 C2_3 H2A_3 109.3 . . ?
C1_3 C2_3 H2B_3 109.3 . . ?
H2A_3 C2_3 H2B_3 108.0 . . ?
C3_3 C2_3 C1_3 111.7(17) . . ?
C3_3 C2_3 H2A_3 109.3 . . ?
C3_3 C2_3 H2B_3 109.3 . . ?
C2_3 C3_3 H3A_3 109.3 . . ?
C2_3 C3_3 H3B_3 109.3 . . ?
C2_3 C3_3 C4_3 111.7(15) . . ?
H3A_3 C3_3 H3B_3 107.9 . . ?
C4_3 C3_3 H3A_3 109.3 . . ?
C4_3 C3_3 H3B_3 109.3 . . ?
C3_3 C4_3 H4A_3 110.5 . . ?
C3_3 C4_3 H4B_3 110.5 . . ?
H4A_3 C4_3 H4B_3 108.7 . . ?
C5_3 C4_3 C3_3 106.2(16) . . ?
C5_3 C4_3 H4A_3 110.5 . . ?
C5_3 C4_3 H4B_3 110.5 . . ?
C4_3 C5_3 H5A_3 111.5 . . ?
C4_3 C5_3 H5B_3 111.5 . . ?
C4_3 C5_3 C6_3 101.4(16) . . ?
H5A_3 C5_3 H5B_3 109.3 . . ?
C6_3 C5_3 H5A_3 111.5 . . ?
C6_3 C5_3 H5B_3 111.5 . . ?
C5_3 C6_3 H6A_3 110.4 . . ?
C5_3 C6_3 H6B_3 110.4 . . ?
H6A_3 C6_3 H6B_3 108.6 . . ?
C7_3 C6_3 C5_3 106.5(18) . . ?
C7_3 C6_3 H6A_3 110.4 . . ?
C7_3 C6_3 H6B_3 110.4 . . ?
C6_3 C7_3 H7A_3 111.2 . . ?
C6_3 C7_3 H7B_3 111.2 . . ?
C6_3 C7_3 C8_3 103.0(17) . . ?
H7A_3 C7_3 H7B_3 109.1 . . ?
C8_3 C7_3 H7A_3 111.2 . . ?
C8_3 C7_3 H7B_3 111.2 . . ?
C7_3 C8_3 H8A_3 109.3 . . ?
C7_3 C8_3 H8B_3 109.3 . . ?
H8A_3 C8_3 H8B_3 107.9 . . ?
C9_3 C8_3 C7_3 111.7(19) . . ?
C9_3 C8_3 H8A_3 109.3 . . ?
C9_3 C8_3 H8B_3 109.3 . . ?
C8_3 C9_3 H9A_3 109.8 . . ?
C8_3 C9_3 H9B_3 109.8 . . ?
C8_3 C9_3 C10_3 109.2(19) . . ?
H9A_3 C9_3 H9B_3 108.3 . . ?
C10_3 C9_3 H9A_3 109.8 . . ?
C10_3 C9_3 H9B_3 109.8 . . ?
C9_3 C10_3 H10A_3 107.1 . . ?
C9_3 C10_3 H10B_3 107.1 . . ?
H10A_3 C10_3 H10B_3 106.8 . . ?
C11_3 C10_3 C9_3 121(2) . . ?
C11_3 C10_3 H10A_3 107.1 . . ?
C11_3 C10_3 H10B_3 107.1 . . ?
C10_3 C11_3 H11A_3 108.7 . . ?
C10_3 C11_3 H11B_3 108.7 . . ?
C10_3 C11_3 C12_3 114.2(18) . . ?
H11A_3 C11_3 H11B_3 107.6 . . ?
C12_3 C11_3 H11A_3 108.7 . . ?
C12_3 C11_3 H11B_3 108.7 . . ?
C11_3 C12_3 H12A_3 108.8 . . ?
C11_3 C12_3 H12B_3 108.8 . . ?
C11_3 C12_3 C13_3 114(2) . . ?
H12A_3 C12_3 H12B_3 107.7 . . ?
C13_3 C12_3 H12A_3 108.8 . . ?
C13_3 C12_3 H12B_3 108.8 . . ?
C12_3 C13_3 H13A_3 109.9 . . ?
C12_3 C13_3 H13B_3 109.9 . . ?
H13A_3 C13_3 H13B_3 108.3 . . ?
C14_3 C13_3 C12_3 109.0(19) . . ?
C14_3 C13_3 H13A_3 109.9 . . ?
C14_3 C13_3 H13B_3 109.9 . . ?
C13_3 C14_3 H14A_3 109.4 . . ?
C13_3 C14_3 H14B_3 109.4 . . ?
C13_3 C14_3 C15_3 111(2) . . ?
H14A_3 C14_3 H14B_3 108.0 . . ?
C15_3 C14_3 H14A_3 109.4 . . ?
C15_3 C14_3 H14B_3 109.4 . . ?
C14_3 C15_3 H15A_3 109.9 . . ?
C14_3 C15_3 H15B_3 109.9 . . ?
H15A_3 C15_3 H15B_3 108.3 . . ?
C16_3 C15_3 C14_3 109(2) . . ?
C16_3 C15_3 H15A_3 109.9 . . ?
C16_3 C15_3 H15B_3 109.9 . . ?
C15_3 C16_3 H16A_3 109.5 . . ?
C15_3 C16_3 H16B_3 109.5 . . ?
C15_3 C16_3 H16C_3 109.5 . . ?
H16A_3 C16_3 H16B_3 109.5 . . ?
H16A_3 C16_3 H16C_3 109.5 . . ?
H16B_3 C16_3 H16C_3 109.5 . . ?
N6 C1_4 H1A_4 109.2 . . ?
N6 C1_4 H1B_4 109.2 . . ?
N6 C1_4 C2_4 112.1(6) . . ?
H1A_4 C1_4 H1B_4 107.9 . . ?
C2_4 C1_4 H1A_4 109.2 . . ?
C2_4 C1_4 H1B_4 109.2 . . ?
C1_4 C2_4 H2A_4 108.6 . . ?
C1_4 C2_4 H2B_4 108.6 . . ?
C1_4 C2_4 C3_4 114.8(8) . . ?
H2A_4 C2_4 H2B_4 107.5 . . ?
C3_4 C2_4 H2A_4 108.6 . . ?
C3_4 C2_4 H2B_4 108.6 . . ?
C2_4 C3_4 H3A_4 108.5 . . ?
C2_4 C3_4 H3B_4 108.5 . . ?
H3A_4 C3_4 H3B_4 107.5 . . ?
C4_4 C3_4 C2_4 115.1(7) . . ?
C4_4 C3_4 H3A_4 108.5 . . ?
C4_4 C3_4 H3B_4 108.5 . . ?
C3_4 C4_4 H4A_4 109.0 . . ?
C3_4 C4_4 H4B_4 109.0 . . ?
C3_4 C4_4 C5_4 112.9(7) . . ?
H4A_4 C4_4 H4B_4 107.8 . . ?
C5_4 C4_4 H4A_4 109.0 . . ?
C5_4 C4_4 H4B_4 109.0 . . ?
C4_4 C5_4 H5A_4 110.3 . . ?
C4_4 C5_4 H5B_4 110.3 . . ?
H5A_4 C5_4 H5B_4 108.5 . . ?
C6_4 C5_4 C4_4 107.2(9) . . ?
C6_4 C5_4 H5A_4 110.3 . . ?
C6_4 C5_4 H5B_4 110.3 . . ?
C5_4 C6_4 H6A_4 110.3 . . ?
C5_4 C6_4 H6B_4 110.3 . . ?
H6A_4 C6_4 H6B_4 108.6 . . ?
C7_4 C6_4 C5_4 107.0(9) . . ?
C7_4 C6_4 H6A_4 110.3 . . ?
C7_4 C6_4 H6B_4 110.3 . . ?
C6_4 C7_4 H7A_4 109.6 . . ?
C6_4 C7_4 H7B_4 109.6 . . ?
C6_4 C7_4 C8_4 110.1(10) . . ?
H7A_4 C7_4 H7B_4 108.2 . . ?
C8_4 C7_4 H7A_4 109.6 . . ?
C8_4 C7_4 H7B_4 109.6 . . ?
C7_4 C8_4 H8A_4 111.3 . . ?
C7_4 C8_4 H8B_4 111.3 . . ?
H8A_4 C8_4 H8B_4 109.2 . . ?
C9_4 C8_4 C7_4 102.6(10) . . ?
C9_4 C8_4 H8A_4 111.3 . . ?
C9_4 C8_4 H8B_4 111.3 . . ?
C8_4 C9_4 H9A_4 109.9 . . ?
C8_4 C9_4 H9B_4 109.9 . . ?
H9A_4 C9_4 H9B_4 108.3 . . ?
C10_4 C9_4 C8_4 109.1(11) . . ?
C10_4 C9_4 H9A_4 109.9 . . ?
C10_4 C9_4 H9B_4 109.9 . . ?
C9_4 C10_4 H10A_4 111.2 . . ?
C9_4 C10_4 H10B_4 111.2 . . ?
C9_4 C10_4 C11_4 103.0(11) . . ?
H10A_4 C10_4 H10B_4 109.1 . . ?
C11_4 C10_4 H10A_4 111.2 . . ?
C11_4 C10_4 H10B_4 111.2 . . ?
C10_4 C11_4 H11A_4 109.1 . . ?
C10_4 C11_4 H11B_4 109.1 . . ?
H11A_4 C11_4 H11B_4 107.8 . . ?
C12_4 C11_4 C10_4 112.4(12) . . ?
C12_4 C11_4 H11A_4 109.1 . . ?
C12_4 C11_4 H11B_4 109.1 . . ?
C11_4 C12_4 H12A_4 109.2 . . ?
C11_4 C12_4 H12B_4 109.2 . . ?
C11_4 C12_4 C13_4 112.3(13) . . ?
H12A_4 C12_4 H12B_4 107.9 . . ?
C13_4 C12_4 H12A_4 109.2 . . ?
C13_4 C12_4 H12B_4 109.2 . . ?
C12_4 C13_4 H13A_4 107.9 . . ?
C12_4 C13_4 H13B_4 107.9 . . ?
H13A_4 C13_4 H13B_4 107.2 . . ?
C14_4 C13_4 C12_4 117.7(14) . . ?
C14_4 C13_4 H13A_4 107.9 . . ?
C14_4 C13_4 H13B_4 107.9 . . ?
C13_4 C14_4 H14A_4 108.9 . . ?
C13_4 C14_4 H14B_4 108.9 . . ?
C13_4 C14_4 C15_4 113.2(13) . . ?
H14A_4 C14_4 H14B_4 107.7 . . ?
C15_4 C14_4 H14A_4 108.9 . . ?
C15_4 C14_4 H14B_4 108.9 . . ?
C14_4 C15_4 H15A_4 109.8 . . ?
C14_4 C15_4 H15B_4 109.8 . . ?
C14_4 C15_4 C16_4 109.2(13) . . ?
H15A_4 C15_4 H15B_4 108.3 . . ?
C16_4 C15_4 H15A_4 109.8 . . ?
C16_4 C15_4 H15B_4 109.8 . . ?
C15_4 C16_4 H16A_4 109.5 . . ?
C15_4 C16_4 H16B_4 109.5 . . ?
C15_4 C16_4 H16C_4 109.5 . . ?
H16A_4 C16_4 H16B_4 109.5 . . ?
H16A_4 C16_4 H16C_4 109.5 . . ?
H16B_4 C16_4 H16C_4 109.5 . . ?
H1A_5 C1_5 H1B_5 109.5 . . ?
H1A_5 C1_5 H1C_5 109.5 . . ?
H1B_5 C1_5 H1C_5 109.5 . . ?
C2_5 C1_5 H1A_5 109.5 . . ?
C2_5 C1_5 H1B_5 109.5 . . ?
C2_5 C1_5 H1C_5 109.5 . . ?
C1_5 C2_5 H2A_5 108.3 . . ?
C1_5 C2_5 H2B_5 108.3 . . ?
H2A_5 C2_5 H2B_5 107.4 . . ?
C3_5 C2_5 C1_5 115.9(9) . . ?
C3_5 C2_5 H2A_5 108.3 . . ?
C3_5 C2_5 H2B_5 108.3 . . ?
N1 C3_5 H3_5 97.3 . . ?
C2_5 C3_5 N1 113.2(7) . . ?
C2_5 C3_5 H3_5 97.3 . . ?
C4_5 C3_5 N1 119.3(9) . . ?
C4_5 C3_5 C2_5 122.8(8) . . ?
C4_5 C3_5 H3_5 97.3 . . ?
C3_5 C4_5 H4A_5 108.8 . . ?
C3_5 C4_5 H4B_5 108.8 . . ?
C3_5 C4_5 C5_5 113.7(10) . . ?
H4A_5 C4_5 H4B_5 107.7 . . ?
C5_5 C4_5 H4A_5 108.8 . . ?
C5_5 C4_5 H4B_5 108.8 . . ?
C4_5 C5_5 H5A_5 109.5 . . ?
C4_5 C5_5 H5B_5 109.5 . . ?
C4_5 C5_5 H5C_5 109.5 . . ?
H5A_5 C5_5 H5B_5 109.5 . . ?
H5A_5 C5_5 H5C_5 109.5 . . ?
H5B_5 C5_5 H5C_5 109.5 . . ?
H1A_6 C1_6 H1B_6 109.5 . . ?
H1A_6 C1_6 H1C_6 109.5 . . ?
H1B_6 C1_6 H1C_6 109.5 . . ?
C2_6 C1_6 H1A_6 109.5 . . ?
C2_6 C1_6 H1B_6 109.5 . . ?
C2_6 C1_6 H1C_6 109.5 . . ?
C1_6 C2_6 H2A_6 106.8 . . ?
C1_6 C2_6 H2B_6 106.8 . . ?
H2A_6 C2_6 H2B_6 106.6 . . ?
C3_6 C2_6 C1_6 122(3) . . ?
C3_6 C2_6 H2A_6 106.8 . . ?
C3_6 C2_6 H2B_6 106.8 . . ?
N1 C3_6 H3_6 90.7 . . ?
C2_6 C3_6 N1 117.2(14) . . ?
C2_6 C3_6 H3_6 90.7 . . ?
C4_6 C3_6 N1 117.3(14) . . ?
C4_6 C3_6 C2_6 125.5(17) . . ?
C4_6 C3_6 H3_6 90.7 . . ?
C3_6 C4_6 H4A_6 106.7 . . ?
C3_6 C4_6 H4B_6 106.7 . . ?
C3_6 C4_6 C5_6 123(3) . . ?
H4A_6 C4_6 H4B_6 106.6 . . ?
C5_6 C4_6 H4A_6 106.7 . . ?
C5_6 C4_6 H4B_6 106.7 . . ?
C4_6 C5_6 H5A_6 109.5 . . ?
C4_6 C5_6 H5B_6 109.5 . . ?
C4_6 C5_6 H5C_6 109.5 . . ?
H5A_6 C5_6 H5B_6 109.5 . . ?
H5A_6 C5_6 H5C_6 109.5 . . ?
H5B_6 C5_6 H5C_6 109.5 . . ?
H1A_7 C1_7 H1B_7 109.5 . . ?
H1A_7 C1_7 H1C_7 109.5 . . ?
H1B_7 C1_7 H1C_7 109.5 . . ?
C2_7 C1_7 H1A_7 109.5 . . ?
C2_7 C1_7 H1B_7 109.5 . . ?
C2_7 C1_7 H1C_7 109.5 . . ?
C1_7 C2_7 H2A_7 109.5 . . ?
C1_7 C2_7 H2B_7 109.5 . . ?
H2A_7 C2_7 H2B_7 108.1 . . ?
C3_7 C2_7 C1_7 110.6(9) . . ?
C3_7 C2_7 H2A_7 109.5 . . ?
C3_7 C2_7 H2B_7 109.5 . . ?
N3 C3_7 H3_7 105.4 . . ?
N3 C3_7 C4_7 113.0(8) . . ?
C2_7 C3_7 N3 114.0(8) . . ?
C2_7 C3_7 H3_7 105.4 . . ?
C2_7 C3_7 C4_7 112.5(9) . . ?
C4_7 C3_7 H3_7 105.4 . . ?
C3_7 C4_7 H4A_7 109.0 . . ?
C3_7 C4_7 H4B_7 109.0 . . ?
H4A_7 C4_7 H4B_7 107.8 . . ?
C5_7 C4_7 C3_7 113.1(10) . . ?
C5_7 C4_7 H4A_7 109.0 . . ?
C5_7 C4_7 H4B_7 109.0 . . ?
C4_7 C5_7 H5A_7 109.5 . . ?
C4_7 C5_7 H5B_7 109.5 . . ?
C4_7 C5_7 H5C_7 109.5 . . ?
H5A_7 C5_7 H5B_7 109.5 . . ?
H5A_7 C5_7 H5C_7 109.5 . . ?
H5B_7 C5_7 H5C_7 109.5 . . ?
H1A_8 C1_8 H1B_8 109.5 . . ?
H1A_8 C1_8 H1C_8 109.5 . . ?
H1B_8 C1_8 H1C_8 109.5 . . ?
C2_8 C1_8 H1A_8 109.5 . . ?
C2_8 C1_8 H1B_8 109.5 . . ?
C2_8 C1_8 H1C_8 109.5 . . ?
C1_8 C2_8 H2A_8 110.3 . . ?
C1_8 C2_8 H2B_8 110.3 . . ?
C1_8 C2_8 C3_8 107.3(18) . . ?
H2A_8 C2_8 H2B_8 108.5 . . ?
C3_8 C2_8 H2A_8 110.3 . . ?
C3_8 C2_8 H2B_8 110.3 . . ?
N3 C3_8 C2_8 109.7(12) . . ?
N3 C3_8 H3_8 106.4 . . ?
N3 C3_8 C4_8 110.9(13) . . ?
C2_8 C3_8 H3_8 106.4 . . ?
C4_8 C3_8 C2_8 116.4(17) . . ?
C4_8 C3_8 H3_8 106.4 . . ?
C3_8 C4_8 H4A_8 108.9 . . ?
C3_8 C4_8 H4B_8 108.9 . . ?
C3_8 C4_8 C5_8 113(2) . . ?
H4A_8 C4_8 H4B_8 107.7 . . ?
C5_8 C4_8 H4A_8 108.9 . . ?
C5_8 C4_8 H4B_8 108.9 . . ?
C4_8 C5_8 H5A_8 109.5 . . ?
C4_8 C5_8 H5B_8 109.5 . . ?
C4_8 C5_8 H5C_8 109.5 . . ?
H5A_8 C5_8 H5B_8 109.5 . . ?
H5A_8 C5_8 H5C_8 109.5 . . ?
H5B_8 C5_8 H5C_8 109.5 . . ?
H1A_9 C1_9 H1B_9 109.5 . . ?
H1A_9 C1_9 H1C_9 109.5 . . ?
H1B_9 C1_9 H1C_9 109.5 . . ?
C2_9 C1_9 H1A_9 109.5 . . ?
C2_9 C1_9 H1B_9 109.5 . . ?
C2_9 C1_9 H1C_9 109.5 . . ?
C1_9 C2_9 H2A_9 106.6 . . ?
C1_9 C2_9 H2B_9 106.6 . . ?
C1_9 C2_9 C3_9 122.8(14) . . ?
H2A_9 C2_9 H2B_9 106.6 . . ?
C3_9 C2_9 H2A_9 106.6 . . ?
C3_9 C2_9 H2B_9 106.6 . . ?
N10 C3_9 C2_9 109.8(9) . . ?
N10 C3_9 H3_9 105.9 . . ?
N10 C3_9 C4_9 113.8(9) . . ?
C2_9 C3_9 H3_9 105.9 . . ?
C4_9 C3_9 C2_9 114.6(12) . . ?
C4_9 C3_9 H3_9 105.9 . . ?
C3_9 C4_9 H4A_9 107.2 . . ?
C3_9 C4_9 H4B_9 107.2 . . ?
H4A_9 C4_9 H4B_9 106.8 . . ?
C5_9 C4_9 C3_9 120.7(11) . . ?
C5_9 C4_9 H4A_9 107.2 . . ?
C5_9 C4_9 H4B_9 107.2 . . ?
C4_9 C5_9 H5A_9 109.5 . . ?
C4_9 C5_9 H5B_9 109.5 . . ?
C4_9 C5_9 H5C_9 109.5 . . ?
H5A_9 C5_9 H5B_9 109.5 . . ?
H5A_9 C5_9 H5C_9 109.5 . . ?
H5B_9 C5_9 H5C_9 109.5 . . ?
H1A_10 C1_10 H1B_10 109.5 . . ?
H1A_10 C1_10 H1C_10 109.5 . . ?
H1B_10 C1_10 H1C_10 109.5 . . ?
C2_10 C1_10 H1A_10 109.5 . . ?
C2_10 C1_10 H1B_10 109.5 . . ?
C2_10 C1_10 H1C_10 109.5 . . ?
C1_10 C2_10 H2A_10 111.5 . . ?
C1_10 C2_10 H2B_10 111.5 . . ?
C1_10 C2_10 C3_10 101.6(19) . . ?
H2A_10 C2_10 H2B_10 109.3 . . ?
C3_10 C2_10 H2A_10 111.5 . . ?
C3_10 C2_10 H2B_10 111.5 . . ?
N10 C3_10 C2_10 114.0(12) . . ?
N10 C3_10 H3_10 92.9 . . ?
C2_10 C3_10 H3_10 92.9 . . ?
C4_10 C3_10 N10 118.8(13) . . ?
C4_10 C3_10 C2_10 126.4(15) . . ?
C4_10 C3_10 H3_10 92.9 . . ?
C3_10 C4_10 H4A_10 110.0 . . ?
C3_10 C4_10 H4B_10 110.0 . . ?
C3_10 C4_10 C5_10 108.5(19) . . ?
H4A_10 C4_10 H4B_10 108.4 . . ?
C5_10 C4_10 H4A_10 110.0 . . ?
C5_10 C4_10 H4B_10 110.0 . . ?
C4_10 C5_10 H5A_10 109.5 . . ?
C4_10 C5_10 H5B_10 109.5 . . ?
C4_10 C5_10 H5C_10 109.5 . . ?
H5A_10 C5_10 H5B_10 109.5 . . ?
H5A_10 C5_10 H5C_10 109.5 . . ?
H5B_10 C5_10 H5C_10 109.5 . . ?
H1A_11 C1_11 H1B_11 109.5 . . ?
H1A_11 C1_11 H1C_11 109.5 . . ?
H1B_11 C1_11 H1C_11 109.5 . . ?
C2_11 C1_11 H1A_11 109.5 . . ?
C2_11 C1_11 H1B_11 109.5 . . ?
C2_11 C1_11 H1C_11 109.5 . . ?
C1_11 C2_11 H2A_11 109.0 . . ?
C1_11 C2_11 H2B_11 109.0 . . ?
H2A_11 C2_11 H2B_11 107.8 . . ?
C3_11 C2_11 C1_11 112.9(7) . . ?
C3_11 C2_11 H2A_11 109.0 . . ?
C3_11 C2_11 H2B_11 109.0 . . ?
N5 C3_11 C2_11 110.4(6) . . ?
N5 C3_11 H3_11 106.0 . . ?
N5 C3_11 C4_11 111.3(6) . . ?
C2_11 C3_11 H3_11 106.0 . . ?
C4_11 C3_11 C2_11 116.5(6) . . ?
C4_11 C3_11 H3_11 106.0 . . ?
C3_11 C4_11 H4A_11 109.4 . . ?
C3_11 C4_11 H4B_11 109.4 . . ?
H4A_11 C4_11 H4B_11 108.0 . . ?
C5_11 C4_11 C3_11 111.3(7) . . ?
C5_11 C4_11 H4A_11 109.4 . . ?
C5_11 C4_11 H4B_11 109.4 . . ?
C4_11 C5_11 H5A_11 109.5 . . ?
C4_11 C5_11 H5B_11 109.5 . . ?
C4_11 C5_11 H5C_11 109.5 . . ?
H5A_11 C5_11 H5B_11 109.5 . . ?
H5A_11 C5_11 H5C_11 109.5 . . ?
H5B_11 C5_11 H5C_11 109.5 . . ?
H1A_12 C1_12 H1B_12 109.5 . . ?
H1A_12 C1_12 H1C_12 109.5 . . ?
H1B_12 C1_12 H1C_12 109.5 . . ?
C2_12 C1_12 H1A_12 109.5 . . ?
C2_12 C1_12 H1B_12 109.5 . . ?
C2_12 C1_12 H1C_12 109.5 . . ?
C1_12 C2_12 H2A_12 107.5 . . ?
C1_12 C2_12 H2B_12 107.5 . . ?
H2A_12 C2_12 H2B_12 107.0 . . ?
C3_12 C2_12 C1_12 119(2) . . ?
C3_12 C2_12 H2A_12 107.5 . . ?
C3_12 C2_12 H2B_12 107.5 . . ?
N5 C3_12 H3_12 99.8 . . ?
C2_12 C3_12 N5 114.1(14) . . ?
C2_12 C3_12 H3_12 99.8 . . ?
C4_12 C3_12 N5 114.6(15) . . ?
C4_12 C3_12 C2_12 123(2) . . ?
C4_12 C3_12 H3_12 99.8 . . ?
C3_12 C4_12 H4A_12 108.8 . . ?
C3_12 C4_12 H4B_12 108.8 . . ?
C3_12 C4_12 C5_12 114(2) . . ?
H4A_12 C4_12 H4B_12 107.7 . . ?
C5_12 C4_12 H4A_12 108.8 . . ?
C5_12 C4_12 H4B_12 108.8 . . ?
C4_12 C5_12 H5A_12 109.5 . . ?
C4_12 C5_12 H5B_12 109.5 . . ?
C4_12 C5_12 H5C_12 109.5 . . ?
H5A_12 C5_12 H5B_12 109.5 . . ?
H5A_12 C5_12 H5C_12 109.5 . . ?
H5B_12 C5_12 H5C_12 109.5 . . ?
N2 C1_2 H1A_2 109.5 . . ?
N2 C1_2 H1B_2 109.5 . . ?
N2 C1_2 C2_2 110.7(8) . . ?
H1A_2 C1_2 H1B_2 108.1 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
C1_2 C2_2 H2A_2 109.1 . . ?
C1_2 C2_2 H2B_2 109.1 . . ?
H2A_2 C2_2 H2B_2 107.8 . . ?
C3_2 C2_2 C1_2 112.7(9) . . ?
C3_2 C2_2 H2A_2 109.1 . . ?
C3_2 C2_2 H2B_2 109.1 . . ?
C2_2 C3_2 H3A_2 108.9 . . ?
C2_2 C3_2 H3B_2 108.9 . . ?
C2_2 C3_2 C4_2 113.3(9) . . ?
H3A_2 C3_2 H3B_2 107.7 . . ?
C4_2 C3_2 H3A_2 108.9 . . ?
C4_2 C3_2 H3B_2 108.9 . . ?
C3_2 C4_2 H4A_2 107.1 . . ?
C3_2 C4_2 H4B_2 107.1 . . ?
H4A_2 C4_2 H4B_2 106.8 . . ?
C5_2 C4_2 C3_2 121.0(10) . . ?
C5_2 C4_2 H4A_2 107.1 . . ?
C5_2 C4_2 H4B_2 107.1 . . ?
C4_2 C5_2 H5A_2 108.4 . . ?
C4_2 C5_2 H5B_2 108.4 . . ?
C4_2 C5_2 C6_2 115.4(12) . . ?
H5A_2 C5_2 H5B_2 107.5 . . ?
C6_2 C5_2 H5A_2 108.4 . . ?
C6_2 C5_2 H5B_2 108.4 . . ?
C5_2 C6_2 H6A_2 106.4 . . ?
C5_2 C6_2 H6B_2 106.4 . . ?
H6A_2 C6_2 H6B_2 106.5 . . ?
C7_2 C6_2 C5_2 123.6(12) . . ?
C7_2 C6_2 H6A_2 106.4 . . ?
C7_2 C6_2 H6B_2 106.4 . . ?
C6_2 C7_2 H7A_2 105.1 . . ?
C6_2 C7_2 H7B_2 105.1 . . ?
C6_2 C7_2 C8_2 128.9(13) . . ?
H7A_2 C7_2 H7B_2 105.9 . . ?
C8_2 C7_2 H7A_2 105.1 . . ?
C8_2 C7_2 H7B_2 105.1 . . ?
C7_2 C8_2 H8A_2 107.4 . . ?
C7_2 C8_2 H8B_2 107.4 . . ?
C7_2 C8_2 C9_2 119.6(13) . . ?
H8A_2 C8_2 H8B_2 106.9 . . ?
C9_2 C8_2 H8A_2 107.4 . . ?
C9_2 C8_2 H8B_2 107.4 . . ?
C8_2 C9_2 H9A_2 104.9 . . ?
C8_2 C9_2 H9B_2 104.9 . . ?
H9A_2 C9_2 H9B_2 105.8 . . ?
C10_2 C9_2 C8_2 129.3(14) . . ?
C10_2 C9_2 H9A_2 104.9 . . ?
C10_2 C9_2 H9B_2 104.9 . . ?
C9_2 C10_2 H10A_2 105.6 . . ?
C9_2 C10_2 H10B_2 105.6 . . ?
H10A_2 C10_2 H10B_2 106.1 . . ?
C11_2 C10_2 C9_2 126.7(16) . . ?
C11_2 C10_2 H10A_2 105.6 . . ?
C11_2 C10_2 H10B_2 105.6 . . ?
C10_2 C11_2 H11A_2 103.0 . . ?
C10_2 C11_2 H11B_2 103.0 . . ?
C10_2 C11_2 C12_2 136.7(19) . . ?
H11A_2 C11_2 H11B_2 105.1 . . ?
C12_2 C11_2 H11A_2 103.0 . . ?
C12_2 C11_2 H11B_2 103.0 . . ?
C11_2 C12_2 H12A_2 103.8 . . ?
C11_2 C12_2 H12B_2 103.8 . . ?
C11_2 C12_2 C13_2 133.8(19) . . ?
H12A_2 C12_2 H12B_2 105.4 . . ?
C13_2 C12_2 H12A_2 103.8 . . ?
C13_2 C12_2 H12B_2 103.8 . . ?
C12_2 C13_2 H13A_2 111.2 . . ?
C12_2 C13_2 H13B_2 111.2 . . ?
C12_2 C13_2 C14_2 103.1(15) . . ?
H13A_2 C13_2 H13B_2 109.1 . . ?
C14_2 C13_2 H13A_2 111.2 . . ?
C14_2 C13_2 H13B_2 111.2 . . ?
C13_2 C14_2 H14A_2 101.1 . . ?
C13_2 C14_2 H14B_2 101.1 . . ?
H14A_2 C14_2 H14B_2 104.5 . . ?
C15_2 C14_2 C13_2 143(2) . . ?
C15_2 C14_2 H14A_2 101.1 . . ?
C15_2 C14_2 H14B_2 101.1 . . ?
C14_2 C15_2 H15A_2 108.5 . . ?
C14_2 C15_2 H15B_2 108.5 . . ?
C14_2 C15_2 C16_2 115.0(15) . . ?
H15A_2 C15_2 H15B_2 107.5 . . ?
C16_2 C15_2 H15A_2 108.5 . . ?
C16_2 C15_2 H15B_2 108.5 . . ?
C15_2 C16_2 H16A_2 109.5 . . ?
C15_2 C16_2 H16B_2 109.5 . . ?
C15_2 C16_2 H16C_2 109.5 . . ?
H16A_2 C16_2 H16B_2 109.5 . . ?
H16A_2 C16_2 H16C_2 109.5 . . ?
H16B_2 C16_2 H16C_2 109.5 . . ?
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
O6 C33 1.217(8) . ?
O5 C26 1.213(6) . ?
O1 C25 1.231(7) . ?
O2 C8 1.208(6) . ?
O3 C9 1.224(7) . ?
O4 C18 1.219(7) . ?
N1 C25 1.429(7) . ?
N1 C18 1.418(8) . ?
N1 C3_5 1.496(8) . ?
N1 C3_6 1.479(11) . ?
N2 C54 1.399(6) . ?
N2 C50 1.416(6) . ?
N2 C1_1 1.488(10) . ?
N2 C1_2 1.484(8) . ?
N3 C8 1.431(7) . ?
N3 C9 1.403(7) . ?
N3 C3_7 1.502(8) . ?
N3 C3_8 1.497(10) . ?
N4A C25A 1.146(7) . ?
C25 C52 1.479(8) . ?
C52 C53 1.422(7) . ?
C52 C19 1.436(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.410(7) . ?
C54 C21 1.393(7) . ?
C50 C6 1.398(7) . ?
C50 C22 1.390(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(7) . ?
C7 C8 1.478(7) . ?
C7 C24 1.429(7) . ?
C9 C10 1.449(8) . ?
C10 C11 1.389(7) . ?
C10 C24 1.409(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.418(7) . ?
C12 C25B 1.567(13) . ?
C13 C14 1.479(7) . ?
C13 C23 1.427(6) . ?
C14 C15 1.399(7) . ?
C14 C20 1.448(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(7) . ?
C15 C25A 1.524(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(8) . ?
C17 C18 1.465(8) . ?
C17 C19 1.413(7) . ?
C19 C20 1.381(7) . ?
C20 C21 1.394(6) . ?
C21 C22 1.331(7) . ?
C22 C23 1.392(7) . ?
C23 C24 1.388(7) . ?
O7 C34 1.230(8) . ?
O8 C43 1.229(6) . ?
N6 C29 1.406(6) . ?
N6 C30 1.412(6) . ?
N6 C1_3 1.487(10) . ?
N6 C1_4 1.481(6) . ?
N5 C43 1.410(7) . ?
N5 C26 1.412(6) . ?
N5 C3_11 1.505(7) . ?
N5 C3_12 1.498(11) . ?
N8A C50A 1.138(9) . ?
C46 C45 1.386(6) . ?
C46 C29 1.384(6) . ?
C46 C47 1.358(7) . ?
C44 C45 1.394(7) . ?
C44 C27 1.444(6) . ?
C44 C42 1.400(6) . ?
C45 C39 1.424(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.402(6) . ?
C28 C27 1.378(6) . ?
C39 C38 1.476(7) . ?
C39 C40 1.397(7) . ?
C47 C48 1.382(7) . ?
C47 C30 1.386(6) . ?
C38 C48 1.419(7) . ?
C38 C37 1.393(7) . ?
C27 C26 1.486(7) . ?
C48 C49 1.401(7) . ?
C42 C41 1.396(7) . ?
C42 C43 1.463(8) . ?
C37 H37 0.9500 . ?
C37 C36 1.404(8) . ?
C37 C50A 1.526(9) . ?
C30 C31 1.396(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(8) . ?
C40 C50B 1.540(11) . ?
C36 H36 0.9500 . ?
C36 C35 1.364(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.411(7) . ?
C49 C32 1.413(7) . ?
C49 C35 1.414(7) . ?
C33 C32 1.459(9) . ?
C33 N10 1.466(8) . ?
C35 C34 1.437(9) . ?
C41 H41 0.9500 . ?
C34 N10 1.384(8) . ?
N4B C25B 1.127(14) . ?
N8B C50B 1.133(12) . ?
N10 C3_9 1.487(9) . ?
N10 C3_10 1.488(11) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C1_1 C2_1 1.548(14) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C2_1 C3_1 1.489(13) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C3_1 C4_1 1.521(13) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
C4_1 C5_1 1.525(13) . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5B_1 0.9900 . ?
C5_1 C6_1 1.458(14) . ?
C6_1 H6A_1 0.9900 . ?
C6_1 H6B_1 0.9900 . ?
C6_1 C7_1 1.490(14) . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7B_1 0.9900 . ?
C7_1 C8_1 1.506(13) . ?
C8_1 H8A_1 0.9900 . ?
C8_1 H8B_1 0.9900 . ?
C8_1 C9_1 1.478(14) . ?
C9_1 H9A_1 0.9900 . ?
C9_1 H9B_1 0.9900 . ?
C9_1 C10_1 1.507(15) . ?
C10_1 H10A_1 0.9900 . ?
C10_1 H10B_1 0.9900 . ?
C10_1 C11_1 1.540(15) . ?
C11_1 H11A_1 0.9900 . ?
C11_1 H11B_1 0.9900 . ?
C11_1 C12_1 1.520(15) . ?
C12_1 H12A_1 0.9900 . ?
C12_1 H12B_1 0.9900 . ?
C12_1 C13_1 1.539(15) . ?
C13_1 H13A_1 0.9900 . ?
C13_1 H13B_1 0.9900 . ?
C13_1 C14_1 1.518(14) . ?
C14_1 H14A_1 0.9900 . ?
C14_1 H14B_1 0.9900 . ?
C14_1 C15_1 1.480(14) . ?
C15_1 H15A_1 0.9900 . ?
C15_1 H15B_1 0.9900 . ?
C15_1 C16_1 1.570(15) . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C1_3 C2_3 1.524(15) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C2_3 C3_3 1.504(14) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C3_3 C4_3 1.562(14) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
C4_3 C5_3 1.539(15) . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5B_3 0.9900 . ?
C5_3 C6_3 1.539(15) . ?
C6_3 H6A_3 0.9900 . ?
C6_3 H6B_3 0.9900 . ?
C6_3 C7_3 1.523(15) . ?
C7_3 H7A_3 0.9900 . ?
C7_3 H7B_3 0.9900 . ?
C7_3 C8_3 1.540(15) . ?
C8_3 H8A_3 0.9900 . ?
C8_3 H8B_3 0.9900 . ?
C8_3 C9_3 1.503(15) . ?
C9_3 H9A_3 0.9900 . ?
C9_3 H9B_3 0.9900 . ?
C9_3 C10_3 1.508(14) . ?
C10_3 H10A_3 0.9900 . ?
C10_3 H10B_3 0.9900 . ?
C10_3 C11_3 1.477(15) . ?
C11_3 H11A_3 0.9900 . ?
C11_3 H11B_3 0.9900 . ?
C11_3 C12_3 1.523(14) . ?
C12_3 H12A_3 0.9900 . ?
C12_3 H12B_3 0.9900 . ?
C12_3 C13_3 1.529(15) . ?
C13_3 H13A_3 0.9900 . ?
C13_3 H13B_3 0.9900 . ?
C13_3 C14_3 1.513(15) . ?
C14_3 H14A_3 0.9900 . ?
C14_3 H14B_3 0.9900 . ?
C14_3 C15_3 1.545(15) . ?
C15_3 H15A_3 0.9900 . ?
C15_3 H15B_3 0.9900 . ?
C15_3 C16_3 1.511(15) . ?
C16_3 H16A_3 0.9800 . ?
C16_3 H16B_3 0.9800 . ?
C16_3 H16C_3 0.9800 . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
C1_4 C2_4 1.517(9) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C2_4 C3_4 1.523(11) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C3_4 C4_4 1.521(8) . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 0.9900 . ?
C4_4 C5_4 1.589(10) . ?
C5_4 H5A_4 0.9900 . ?
C5_4 H5B_4 0.9900 . ?
C5_4 C6_4 1.582(11) . ?
C6_4 H6A_4 0.9900 . ?
C6_4 H6B_4 0.9900 . ?
C6_4 C7_4 1.516(11) . ?
C7_4 H7A_4 0.9900 . ?
C7_4 H7B_4 0.9900 . ?
C7_4 C8_4 1.527(11) . ?
C8_4 H8A_4 0.9900 . ?
C8_4 H8B_4 0.9900 . ?
C8_4 C9_4 1.526(11) . ?
C9_4 H9A_4 0.9900 . ?
C9_4 H9B_4 0.9900 . ?
C9_4 C10_4 1.506(11) . ?
C10_4 H10A_4 0.9900 . ?
C10_4 H10B_4 0.9900 . ?
C10_4 C11_4 1.567(12) . ?
C11_4 H11A_4 0.9900 . ?
C11_4 H11B_4 0.9900 . ?
C11_4 C12_4 1.473(12) . ?
C12_4 H12A_4 0.9900 . ?
C12_4 H12B_4 0.9900 . ?
C12_4 C13_4 1.483(12) . ?
C13_4 H13A_4 0.9900 . ?
C13_4 H13B_4 0.9900 . ?
C13_4 C14_4 1.474(12) . ?
C14_4 H14A_4 0.9900 . ?
C14_4 H14B_4 0.9900 . ?
C14_4 C15_4 1.492(12) . ?
C15_4 H15A_4 0.9900 . ?
C15_4 H15B_4 0.9900 . ?
C15_4 C16_4 1.506(12) . ?
C16_4 H16A_4 0.9800 . ?
C16_4 H16B_4 0.9800 . ?
C16_4 H16C_4 0.9800 . ?
C1_5 H1A_5 0.9800 . ?
C1_5 H1B_5 0.9800 . ?
C1_5 H1C_5 0.9800 . ?
C1_5 C2_5 1.502(10) . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2B_5 0.9900 . ?
C2_5 C3_5 1.475(11) . ?
C3_5 H3_5 1.0000 . ?
C3_5 C4_5 1.411(11) . ?
C4_5 H4A_5 0.9900 . ?
C4_5 H4B_5 0.9900 . ?
C4_5 C5_5 1.461(12) . ?
C5_5 H5A_5 0.9800 . ?
C5_5 H5B_5 0.9800 . ?
C5_5 H5C_5 0.9800 . ?
C1_6 H1A_6 0.9800 . ?
C1_6 H1B_6 0.9800 . ?
C1_6 H1C_6 0.9800 . ?
C1_6 C2_6 1.50(2) . ?
C2_6 H2A_6 0.9900 . ?
C2_6 H2B_6 0.9900 . ?
C2_6 C3_6 1.460(17) . ?
C3_6 H3_6 1.0000 . ?
C3_6 C4_6 1.451(17) . ?
C4_6 H4A_6 0.9900 . ?
C4_6 H4B_6 0.9900 . ?
C4_6 C5_6 1.49(2) . ?
C5_6 H5A_6 0.9800 . ?
C5_6 H5B_6 0.9800 . ?
C5_6 H5C_6 0.9800 . ?
C1_7 H1A_7 0.9800 . ?
C1_7 H1B_7 0.9800 . ?
C1_7 H1C_7 0.9800 . ?
C1_7 C2_7 1.500(13) . ?
C2_7 H2A_7 0.9900 . ?
C2_7 H2B_7 0.9900 . ?
C2_7 C3_7 1.496(11) . ?
C3_7 H3_7 1.0000 . ?
C3_7 C4_7 1.512(12) . ?
C4_7 H4A_7 0.9900 . ?
C4_7 H4B_7 0.9900 . ?
C4_7 C5_7 1.427(12) . ?
C5_7 H5A_7 0.9800 . ?
C5_7 H5B_7 0.9800 . ?
C5_7 H5C_7 0.9800 . ?
C1_8 H1A_8 0.9800 . ?
C1_8 H1B_8 0.9800 . ?
C1_8 H1C_8 0.9800 . ?
C1_8 C2_8 1.523(18) . ?
C2_8 H2A_8 0.9900 . ?
C2_8 H2B_8 0.9900 . ?
C2_8 C3_8 1.549(17) . ?
C3_8 H3_8 1.0000 . ?
C3_8 C4_8 1.521(17) . ?
C4_8 H4A_8 0.9900 . ?
C4_8 H4B_8 0.9900 . ?
C4_8 C5_8 1.522(19) . ?
C5_8 H5A_8 0.9800 . ?
C5_8 H5B_8 0.9800 . ?
C5_8 H5C_8 0.9800 . ?
C1_9 H1A_9 0.9800 . ?
C1_9 H1B_9 0.9800 . ?
C1_9 H1C_9 0.9800 . ?
C1_9 C2_9 1.396(13) . ?
C2_9 H2A_9 0.9900 . ?
C2_9 H2B_9 0.9900 . ?
C2_9 C3_9 1.520(13) . ?
C3_9 H3_9 1.0000 . ?
C3_9 C4_9 1.491(13) . ?
C4_9 H4A_9 0.9900 . ?
C4_9 H4B_9 0.9900 . ?
C4_9 C5_9 1.433(12) . ?
C5_9 H5A_9 0.9800 . ?
C5_9 H5B_9 0.9800 . ?
C5_9 H5C_9 0.9800 . ?
C1_10 H1A_10 0.9800 . ?
C1_10 H1B_10 0.9800 . ?
C1_10 H1C_10 0.9800 . ?
C1_10 C2_10 1.51(2) . ?
C2_10 H2A_10 0.9900 . ?
C2_10 H2B_10 0.9900 . ?
C2_10 C3_10 1.518(17) . ?
C3_10 H3_10 1.0000 . ?
C3_10 C4_10 1.422(16) . ?
C4_10 H4A_10 0.9900 . ?
C4_10 H4B_10 0.9900 . ?
C4_10 C5_10 1.495(19) . ?
C5_10 H5A_10 0.9800 . ?
C5_10 H5B_10 0.9800 . ?
C5_10 H5C_10 0.9800 . ?
C1_11 H1A_11 0.9800 . ?
C1_11 H1B_11 0.9800 . ?
C1_11 H1C_11 0.9800 . ?
C1_11 C2_11 1.531(11) . ?
C2_11 H2A_11 0.9900 . ?
C2_11 H2B_11 0.9900 . ?
C2_11 C3_11 1.522(9) . ?
C3_11 H3_11 1.0000 . ?
C3_11 C4_11 1.505(9) . ?
C4_11 H4A_11 0.9900 . ?
C4_11 H4B_11 0.9900 . ?
C4_11 C5_11 1.504(9) . ?
C5_11 H5A_11 0.9800 . ?
C5_11 H5B_11 0.9800 . ?
C5_11 H5C_11 0.9800 . ?
C1_12 H1A_12 0.9800 . ?
C1_12 H1B_12 0.9800 . ?
C1_12 H1C_12 0.9800 . ?
C1_12 C2_12 1.50(2) . ?
C2_12 H2A_12 0.9900 . ?
C2_12 H2B_12 0.9900 . ?
C2_12 C3_12 1.492(18) . ?
C3_12 H3_12 1.0000 . ?
C3_12 C4_12 1.485(18) . ?
C4_12 H4A_12 0.9900 . ?
C4_12 H4B_12 0.9900 . ?
C4_12 C5_12 1.53(2) . ?
C5_12 H5A_12 0.9800 . ?
C5_12 H5B_12 0.9800 . ?
C5_12 H5C_12 0.9800 . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C1_2 C2_2 1.552(11) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C2_2 C3_2 1.533(10) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C3_2 C4_2 1.535(11) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C4_2 C5_2 1.459(11) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
C5_2 C6_2 1.521(12) . ?
C6_2 H6A_2 0.9900 . ?
C6_2 H6B_2 0.9900 . ?
C6_2 C7_2 1.439(11) . ?
C7_2 H7A_2 0.9900 . ?
C7_2 H7B_2 0.9900 . ?
C7_2 C8_2 1.499(12) . ?
C8_2 H8A_2 0.9900 . ?
C8_2 H8B_2 0.9900 . ?
C8_2 C9_2 1.521(12) . ?
C9_2 H9A_2 0.9900 . ?
C9_2 H9B_2 0.9900 . ?
C9_2 C10_2 1.455(12) . ?
C10_2 H10A_2 0.9900 . ?
C10_2 H10B_2 0.9900 . ?
C10_2 C11_2 1.413(12) . ?
C11_2 H11A_2 0.9900 . ?
C11_2 H11B_2 0.9900 . ?
C11_2 C12_2 1.422(13) . ?
C12_2 H12A_2 0.9900 . ?
C12_2 H12B_2 0.9900 . ?
C12_2 C13_2 1.486(13) . ?
C13_2 H13A_2 0.9900 . ?
C13_2 H13B_2 0.9900 . ?
C13_2 C14_2 1.503(13) . ?
C14_2 H14A_2 0.9900 . ?
C14_2 H14B_2 0.9900 . ?
C14_2 C15_2 1.469(13) . ?
C15_2 H15A_2 0.9900 . ?
C15_2 H15B_2 0.9900 . ?
C15_2 C16_2 1.548(13) . ?
C16_2 H16A_2 0.9800 . ?
C16_2 H16B_2 0.9800 . ?
C16_2 H16C_2 0.9800 . ?
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
O6 C33 C32 C31 -1.9(12) . . . . ?
O6 C33 C32 C49 178.9(8) . . . . ?
O6 C33 N10 C34 -177.5(8) . . . . ?
O6 C33 N10 C3_9 4.2(12) . . . . ?
O6 C33 N10 C3_10 -16.0(14) . . . . ?
O1 C25 C52 C53 1.2(10) . . . . ?
O1 C25 C52 C19 179.8(6) . . . . ?
O3 C9 C10 C11 -2.0(10) . . . . ?
O3 C9 C10 C24 178.8(6) . . . . ?
N1 C25 C52 C53 -179.2(5) . . . . ?
N1 C25 C52 C19 -0.6(8) . . . . ?
N1 C3_5 C4_5 C5_5 31.9(18) . . . . ?
N1 C3_6 C4_6 C5_6 -76(5) . . . . ?
N2 C54 C21 C20 -178.3(5) . . . . ?
N2 C54 C21 C22 -0.3(6) . . . . ?
N2 C50 C6 C7 -178.5(5) . . . . ?
N2 C50 C22 C21 0.5(6) . . . . ?
N2 C50 C22 C23 178.6(5) . . . . ?
N2 C1_1 C2_1 C3_1 172.4(18) . . . . ?
N2 C1_2 C2_2 C3_2 65.5(12) . . . . ?
N3 C9 C10 C11 178.7(5) . . . . ?
N3 C9 C10 C24 -0.5(8) . . . . ?
N3 C3_7 C4_7 C5_7 48.0(14) . . . . ?
N3 C3_8 C4_8 C5_8 53(3) . . . . ?
C25 N1 C18 O4 -173.2(6) . . . . ?
C25 N1 C18 C17 5.0(9) . . . . ?
C25 N1 C3_5 C2_5 89.5(10) . . . . ?
C25 N1 C3_5 C4_5 -114.2(11) . . . . ?
C25 N1 C3_6 C2_6 136(2) . . . . ?
C25 N1 C3_6 C4_6 -47(3) . . . . ?
C25 C52 C53 C54 178.3(5) . . . . ?
C25 C52 C19 C17 3.3(8) . . . . ?
C25 C52 C19 C20 -178.0(5) . . . . ?
C52 C53 C54 N2 179.4(5) . . . . ?
C52 C53 C54 C21 -0.9(7) . . . . ?
C52 C19 C20 C14 179.7(5) . . . . ?
C52 C19 C20 C21 0.4(7) . . . . ?
C53 C52 C19 C17 -178.2(5) . . . . ?
C53 C52 C19 C20 0.5(8) . . . . ?
C53 C54 C21 C20 1.9(8) . . . . ?
C53 C54 C21 C22 180.0(5) . . . . ?
C54 N2 C50 C6 178.0(6) . . . . ?
C54 N2 C50 C22 -0.6(5) . . . . ?
C54 N2 C1_1 C2_1 93.9(17) . . . . ?
C54 N2 C1_2 C2_2 79.5(11) . . . . ?
C54 C21 C22 C50 -0.1(6) . . . . ?
C54 C21 C22 C23 -178.3(4) . . . . ?
C50 N2 C54 C53 -179.7(6) . . . . ?
C50 N2 C54 C21 0.6(5) . . . . ?
C50 N2 C1_1 C2_1 -73.5(19) . . . . ?
C50 N2 C1_2 C2_2 -105.3(9) . . . . ?
C50 C6 C7 C8 178.6(5) . . . . ?
C50 C6 C7 C24 -0.3(8) . . . . ?
C50 C22 C23 C13 -178.7(5) . . . . ?
C50 C22 C23 C24 1.0(7) . . . . ?
C6 C50 C22 C21 -178.5(5) . . . . ?
C6 C50 C22 C23 -0.3(8) . . . . ?
C6 C7 C8 O2 -1.6(9) . . . . ?
C6 C7 C8 N3 178.2(5) . . . . ?
C6 C7 C24 C10 -179.5(5) . . . . ?
C6 C7 C24 C23 1.1(8) . . . . ?
C8 N3 C9 O3 179.7(6) . . . . ?
C8 N3 C9 C10 -0.9(9) . . . . ?
C8 N3 C3_7 C2_7 118.3(9) . . . . ?
C8 N3 C3_7 C4_7 -111.6(9) . . . . ?
C8 N3 C3_8 C2_8 114.4(17) . . . . ?
C8 N3 C3_8 C4_8 -115.6(17) . . . . ?
C8 C7 C24 C10 1.6(7) . . . . ?
C8 C7 C24 C23 -177.8(5) . . . . ?
C9 N3 C8 O2 -177.6(6) . . . . ?
C9 N3 C8 C7 2.6(8) . . . . ?
C9 N3 C3_7 C2_7 -68.6(11) . . . . ?
C9 N3 C3_7 C4_7 61.5(11) . . . . ?
C9 N3 C3_8 C2_8 -54(2) . . . . ?
C9 N3 C3_8 C4_8 76.1(19) . . . . ?
C9 C10 C11 C12 -178.8(5) . . . . ?
C9 C10 C24 C7 0.1(8) . . . . ?
C9 C10 C24 C23 179.5(5) . . . . ?
C10 C11 C12 C13 -0.5(9) . . . . ?
C10 C11 C12 C25B -179.2(11) . . . . ?
C11 C10 C24 C7 -179.1(5) . . . . ?
C11 C10 C24 C23 0.3(7) . . . . ?
C11 C12 C13 C14 179.8(5) . . . . ?
C11 C12 C13 C23 -0.2(7) . . . . ?
C11 C12 C25B N4B 13(12) . . . . ?
C12 C13 C14 C15 -1.9(8) . . . . ?
C12 C13 C14 C20 -179.7(5) . . . . ?
C12 C13 C23 C22 -179.3(4) . . . . ?
C12 C13 C23 C24 0.9(7) . . . . ?
C13 C12 C25B N4B -166(12) . . . . ?
C13 C14 C15 C16 -178.4(5) . . . . ?
C13 C14 C15 C25A 2.6(8) . . . . ?
C13 C14 C20 C19 179.5(5) . . . . ?
C13 C14 C20 C21 -1.2(6) . . . . ?
C13 C23 C24 C7 178.4(4) . . . . ?
C13 C23 C24 C10 -1.0(7) . . . . ?
C14 C13 C23 C22 0.7(6) . . . . ?
C14 C13 C23 C24 -179.0(4) . . . . ?
C14 C15 C16 C17 0.1(8) . . . . ?
C14 C20 C21 C54 179.0(5) . . . . ?
C14 C20 C21 C22 1.2(7) . . . . ?
C15 C14 C20 C19 1.3(7) . . . . ?
C15 C14 C20 C21 -179.4(4) . . . . ?
C15 C16 C17 C18 -178.6(5) . . . . ?
C15 C16 C17 C19 -0.3(8) . . . . ?
C16 C17 C18 O4 -5.8(10) . . . . ?
C16 C17 C18 N1 176.1(5) . . . . ?
C16 C17 C19 C52 179.7(5) . . . . ?
C16 C17 C19 C20 1.0(7) . . . . ?
C17 C19 C20 C14 -1.6(8) . . . . ?
C17 C19 C20 C21 179.0(4) . . . . ?
C18 N1 C25 O1 176.0(6) . . . . ?
C18 N1 C25 C52 -3.6(9) . . . . ?
C18 N1 C3_5 C2_5 -89.2(10) . . . . ?
C18 N1 C3_5 C4_5 67.1(13) . . . . ?
C18 N1 C3_6 C2_6 -48(3) . . . . ?
C18 N1 C3_6 C4_6 130(2) . . . . ?
C18 C17 C19 C52 -2.0(8) . . . . ?
C18 C17 C19 C20 179.3(5) . . . . ?
C19 C52 C53 C54 -0.2(8) . . . . ?
C19 C17 C18 O4 176.0(6) . . . . ?
C19 C17 C18 N1 -2.1(8) . . . . ?
C19 C20 C21 C54 -1.6(7) . . . . ?
C19 C20 C21 C22 -179.4(5) . . . . ?
C20 C14 C15 C16 -0.5(7) . . . . ?
C20 C14 C15 C25A -179.5(4) . . . . ?
C20 C21 C22 C50 178.1(4) . . . . ?
C20 C21 C22 C23 -0.1(8) . . . . ?
C21 C22 C23 C13 -0.8(7) . . . . ?
C21 C22 C23 C24 178.9(5) . . . . ?
C22 C50 C6 C7 0.0(7) . . . . ?
C22 C23 C24 C7 -1.3(7) . . . . ?
C22 C23 C24 C10 179.2(4) . . . . ?
C23 C13 C14 C15 178.1(5) . . . . ?
C23 C13 C14 C20 0.3(6) . . . . ?
C24 C7 C8 O2 177.3(5) . . . . ?
C24 C7 C8 N3 -2.8(8) . . . . ?
C24 C10 C11 C12 0.5(8) . . . . ?
C25A C15 C16 C17 179.1(5) . . . . ?
O7 C34 N10 C33 177.6(7) . . . . ?
O7 C34 N10 C3_9 -4.2(12) . . . . ?
O7 C34 N10 C3_10 16.6(15) . . . . ?
N6 C30 C31 C32 175.5(6) . . . . ?
N6 C1_3 C2_3 C3_3 -173(3) . . . . ?
N6 C1_4 C2_4 C3_4 57.1(12) . . . . ?
N5 C3_11 C4_11 C5_11 179.1(6) . . . . ?
N5 C3_12 C4_12 C5_12 38(6) . . . . ?
C46 C45 C39 C38 1.2(6) . . . . ?
C46 C45 C39 C40 -179.5(4) . . . . ?
C46 C47 C48 C38 0.9(7) . . . . ?
C46 C47 C48 C49 -176.7(5) . . . . ?
C46 C47 C30 N6 0.3(6) . . . . ?
C46 C47 C30 C31 177.4(5) . . . . ?
C44 C45 C39 C38 -176.8(4) . . . . ?
C44 C45 C39 C40 2.5(7) . . . . ?
C44 C27 C26 O5 179.7(5) . . . . ?
C44 C27 C26 N5 1.9(7) . . . . ?
C44 C42 C41 C40 1.1(8) . . . . ?
C44 C42 C43 O8 -179.1(5) . . . . ?
C44 C42 C43 N5 -1.1(7) . . . . ?
C45 C46 C29 N6 177.4(4) . . . . ?
C45 C46 C29 C28 0.0(7) . . . . ?
C45 C46 C47 C48 -0.8(7) . . . . ?
C45 C46 C47 C30 -177.8(4) . . . . ?
C45 C44 C27 C28 1.0(7) . . . . ?
C45 C44 C27 C26 -179.3(4) . . . . ?
C45 C44 C42 C41 0.0(7) . . . . ?
C45 C44 C42 C43 178.9(5) . . . . ?
C45 C39 C38 C48 -1.0(6) . . . . ?
C45 C39 C38 C37 178.1(5) . . . . ?
C45 C39 C40 C41 -1.2(7) . . . . ?
C45 C39 C40 C50B -179.0(6) . . . . ?
C28 C27 C26 O5 -0.5(8) . . . . ?
C28 C27 C26 N5 -178.4(4) . . . . ?
C39 C38 C48 C47 0.0(7) . . . . ?
C39 C38 C48 C49 177.3(5) . . . . ?
C39 C38 C37 C36 -178.4(5) . . . . ?
C39 C38 C37 C50A 1.0(8) . . . . ?
C39 C40 C41 C42 -0.5(8) . . . . ?
C39 C40 C50B N8B -177(8) . . . . ?
C29 N6 C30 C47 -0.4(5) . . . . ?
C29 N6 C30 C31 -176.6(6) . . . . ?
C29 N6 C1_3 C2_3 -95(2) . . . . ?
C29 N6 C1_4 C2_4 -106.4(8) . . . . ?
C29 C46 C45 C44 0.6(7) . . . . ?
C29 C46 C45 C39 -177.6(4) . . . . ?
C29 C46 C47 C48 177.0(4) . . . . ?
C29 C46 C47 C30 -0.1(6) . . . . ?
C29 C28 C27 C44 -0.4(7) . . . . ?
C29 C28 C27 C26 179.9(4) . . . . ?
C47 C46 C45 C44 177.9(4) . . . . ?
C47 C46 C45 C39 -0.3(7) . . . . ?
C47 C46 C29 N6 -0.2(5) . . . . ?
C47 C46 C29 C28 -177.6(4) . . . . ?
C47 C48 C49 C32 -0.2(7) . . . . ?
C47 C48 C49 C35 178.2(5) . . . . ?
C47 C30 C31 C32 -0.4(8) . . . . ?
C38 C39 C40 C41 178.0(5) . . . . ?
C38 C39 C40 C50B 0.2(9) . . . . ?
C38 C48 C49 C32 -177.6(5) . . . . ?
C38 C48 C49 C35 0.8(8) . . . . ?
C38 C37 C36 C35 1.6(10) . . . . ?
C27 C44 C45 C46 -1.0(6) . . . . ?
C27 C44 C45 C39 177.1(4) . . . . ?
C27 C44 C42 C41 -178.9(4) . . . . ?
C27 C44 C42 C43 -0.1(7) . . . . ?
C27 C28 C29 N6 -176.5(5) . . . . ?
C27 C28 C29 C46 -0.1(7) . . . . ?
C48 C47 C30 N6 -176.4(5) . . . . ?
C48 C47 C30 C31 0.7(8) . . . . ?
C48 C38 C37 C36 0.8(7) . . . . ?
C48 C38 C37 C50A -179.9(5) . . . . ?
C48 C49 C32 C31 0.4(9) . . . . ?
C48 C49 C32 C33 179.5(6) . . . . ?
C48 C49 C35 C36 1.6(8) . . . . ?
C48 C49 C35 C34 -179.6(6) . . . . ?
C42 C44 C45 C46 180.0(4) . . . . ?
C42 C44 C45 C39 -1.9(7) . . . . ?
C42 C44 C27 C28 180.0(5) . . . . ?
C42 C44 C27 C26 -0.3(7) . . . . ?
C37 C38 C48 C47 -179.2(5) . . . . ?
C37 C38 C48 C49 -2.0(7) . . . . ?
C37 C36 C35 C49 -2.8(10) . . . . ?
C37 C36 C35 C34 178.4(6) . . . . ?
C30 N6 C29 C46 0.4(5) . . . . ?
C30 N6 C29 C28 177.0(5) . . . . ?
C30 N6 C1_3 C2_3 71(3) . . . . ?
C30 N6 C1_4 C2_4 71.5(11) . . . . ?
C30 C47 C48 C38 177.2(5) . . . . ?
C30 C47 C48 C49 -0.4(8) . . . . ?
C30 C31 C32 C49 -0.1(9) . . . . ?
C30 C31 C32 C33 -179.2(6) . . . . ?
C40 C39 C38 C48 179.8(5) . . . . ?
C40 C39 C38 C37 -1.1(8) . . . . ?
C36 C35 C34 O7 -0.3(12) . . . . ?
C36 C35 C34 N10 -179.0(6) . . . . ?
C49 C35 C34 O7 -179.0(7) . . . . ?
C49 C35 C34 N10 2.3(10) . . . . ?
C33 N10 C3_9 C2_9 -97.4(12) . . . . ?
C33 N10 C3_9 C4_9 132.5(11) . . . . ?
C33 N10 C3_10 C2_10 -111.9(18) . . . . ?
C33 N10 C3_10 C4_10 59(3) . . . . ?
C32 C49 C35 C36 180.0(6) . . . . ?
C32 C49 C35 C34 -1.2(9) . . . . ?
C32 C33 N10 C34 3.5(11) . . . . ?
C32 C33 N10 C3_9 -174.8(8) . . . . ?
C32 C33 N10 C3_10 165.0(11) . . . . ?
C35 C49 C32 C31 -177.9(6) . . . . ?
C35 C49 C32 C33 1.2(9) . . . . ?
C35 C34 N10 C33 -3.5(11) . . . . ?
C35 C34 N10 C3_9 174.6(8) . . . . ?
C35 C34 N10 C3_10 -164.5(12) . . . . ?
C41 C42 C43 O8 -0.3(9) . . . . ?
C41 C42 C43 N5 177.7(5) . . . . ?
C41 C40 C50B N8B 6(8) . . . . ?
C43 N5 C26 O5 178.8(5) . . . . ?
C43 N5 C26 C27 -3.3(7) . . . . ?
C43 N5 C3_11 C2_11 -63.8(8) . . . . ?
C43 N5 C3_11 C4_11 67.2(8) . . . . ?
C43 N5 C3_12 C2_12 -84(2) . . . . ?
C43 N5 C3_12 C4_12 65(3) . . . . ?
C43 C42 C41 C40 -177.7(5) . . . . ?
C26 N5 C43 O8 -179.1(5) . . . . ?
C26 N5 C43 C42 2.9(8) . . . . ?
C26 N5 C3_11 C2_11 117.0(6) . . . . ?
C26 N5 C3_11 C4_11 -112.0(7) . . . . ?
C26 N5 C3_12 C2_12 87(3) . . . . ?
C26 N5 C3_12 C4_12 -125(3) . . . . ?
C34 N10 C3_9 C2_9 84.2(13) . . . . ?
C34 N10 C3_9 C4_9 -45.8(15) . . . . ?
C34 N10 C3_10 C2_10 51(2) . . . . ?
C34 N10 C3_10 C4_10 -138(2) . . . . ?
C50A C37 C36 C35 -177.8(6) . . . . ?
C25B C12 C13 C14 -1.3(10) . . . . ?
C25B C12 C13 C23 178.8(8) . . . . ?
C50B C40 C41 C42 177.0(7) . . . . ?
N10 C33 C32 C31 177.0(6) . . . . ?
N10 C33 C32 C49 -2.1(9) . . . . ?
N10 C3_9 C4_9 C5_9 -41(2) . . . . ?
N10 C3_10 C4_10 C5_10 50(3) . . . . ?
C1_1 N2 C54 C53 11.1(13) . . . . ?
C1_1 N2 C54 C21 -168.6(10) . . . . ?
C1_1 N2 C50 C6 -12.8(13) . . . . ?
C1_1 N2 C50 C22 168.6(10) . . . . ?
C1_1 C2_1 C3_1 C4_1 -162(2) . . . . ?
C2_1 C3_1 C4_1 C5_1 -150(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 -126(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 107(3) . . . . ?
C5_1 C6_1 C7_1 C8_1 45(5) . . . . ?
C6_1 C7_1 C8_1 C9_1 -126(4) . . . . ?
C7_1 C8_1 C9_1 C10_1 -135(3) . . . . ?
C8_1 C9_1 C10_1 C11_1 -154(2) . . . . ?
C9_1 C10_1 C11_1 C12_1 -106(3) . . . . ?
C10_1 C11_1 C12_1 C13_1 162(3) . . . . ?
C11_1 C12_1 C13_1 C14_1 -153(3) . . . . ?
C12_1 C13_1 C14_1 C15_1 47(6) . . . . ?
C13_1 C14_1 C15_1 C16_1 -91(4) . . . . ?
C1_3 N6 C29 C46 168.1(12) . . . . ?
C1_3 N6 C29 C28 -15.3(14) . . . . ?
C1_3 N6 C30 C47 -168.3(13) . . . . ?
C1_3 N6 C30 C31 15.5(15) . . . . ?
C1_3 C2_3 C3_3 C4_3 177(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 69(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 56(3) . . . . ?
C4_3 C5_3 C6_3 C7_3 82(3) . . . . ?
C5_3 C6_3 C7_3 C8_3 143(2) . . . . ?
C6_3 C7_3 C8_3 C9_3 162(3) . . . . ?
C7_3 C8_3 C9_3 C10_3 -172(2) . . . . ?
C8_3 C9_3 C10_3 C11_3 -72(4) . . . . ?
C9_3 C10_3 C11_3 C12_3 -172(3) . . . . ?
C10_3 C11_3 C12_3 C13_3 58(4) . . . . ?
C11_3 C12_3 C13_3 C14_3 169(3) . . . . ?
C12_3 C13_3 C14_3 C15_3 -173(3) . . . . ?
C13_3 C14_3 C15_3 C16_3 -65(4) . . . . ?
C1_4 N6 C29 C46 178.6(6) . . . . ?
C1_4 N6 C29 C28 -4.7(10) . . . . ?
C1_4 N6 C30 C47 -178.6(6) . . . . ?
C1_4 N6 C30 C31 5.2(10) . . . . ?
C1_4 C2_4 C3_4 C4_4 175.8(8) . . . . ?
C2_4 C3_4 C4_4 C5_4 -69.4(11) . . . . ?
C3_4 C4_4 C5_4 C6_4 -73.7(11) . . . . ?
C4_4 C5_4 C6_4 C7_4 -179.1(9) . . . . ?
C5_4 C6_4 C7_4 C8_4 -174.7(9) . . . . ?
C6_4 C7_4 C8_4 C9_4 -175.9(10) . . . . ?
C7_4 C8_4 C9_4 C10_4 -174.8(9) . . . . ?
C8_4 C9_4 C10_4 C11_4 179.2(9) . . . . ?
C9_4 C10_4 C11_4 C12_4 179.0(10) . . . . ?
C10_4 C11_4 C12_4 C13_4 171.9(11) . . . . ?
C11_4 C12_4 C13_4 C14_4 179.0(13) . . . . ?
C12_4 C13_4 C14_4 C15_4 -179.3(13) . . . . ?
C13_4 C14_4 C15_4 C16_4 172.9(13) . . . . ?
C1_5 C2_5 C3_5 N1 -178.4(8) . . . . ?
C1_5 C2_5 C3_5 C4_5 26.2(17) . . . . ?
C2_5 C3_5 C4_5 C5_5 -174.1(12) . . . . ?
C3_5 N1 C25 O1 -2.6(10) . . . . ?
C3_5 N1 C25 C52 177.8(6) . . . . ?
C3_5 N1 C18 O4 5.4(10) . . . . ?
C3_5 N1 C18 C17 -176.4(6) . . . . ?
C1_6 C2_6 C3_6 N1 -85(4) . . . . ?
C1_6 C2_6 C3_6 C4_6 98(4) . . . . ?
C2_6 C3_6 C4_6 C5_6 102(5) . . . . ?
C3_6 N1 C25 O1 -7.5(17) . . . . ?
C3_6 N1 C25 C52 172.9(16) . . . . ?
C3_6 N1 C18 O4 10.3(17) . . . . ?
C3_6 N1 C18 C17 -171.5(15) . . . . ?
C1_7 C2_7 C3_7 N3 -53.9(14) . . . . ?
C1_7 C2_7 C3_7 C4_7 175.7(11) . . . . ?
C2_7 C3_7 C4_7 C5_7 179.0(11) . . . . ?
C3_7 N3 C8 O2 -4.8(9) . . . . ?
C3_7 N3 C8 C7 175.3(7) . . . . ?
C3_7 N3 C9 O3 7.1(10) . . . . ?
C3_7 N3 C9 C10 -173.5(7) . . . . ?
C1_8 C2_8 C3_8 N3 -166(2) . . . . ?
C1_8 C2_8 C3_8 C4_8 68(3) . . . . ?
C2_8 C3_8 C4_8 C5_8 179(2) . . . . ?
C3_8 N3 C8 O2 14.9(13) . . . . ?
C3_8 N3 C8 C7 -165.0(11) . . . . ?
C3_8 N3 C9 O3 -12.7(13) . . . . ?
C3_8 N3 C9 C10 166.7(11) . . . . ?
C1_9 C2_9 C3_9 N10 -174.4(15) . . . . ?
C1_9 C2_9 C3_9 C4_9 -45(2) . . . . ?
C2_9 C3_9 C4_9 C5_9 -168.5(13) . . . . ?
C1_10 C2_10 C3_10 N10 108(2) . . . . ?
C1_10 C2_10 C3_10 C4_10 -62(3) . . . . ?
C2_10 C3_10 C4_10 C5_10 -141(3) . . . . ?
C1_11 C2_11 C3_11 N5 -52.7(11) . . . . ?
C1_11 C2_11 C3_11 C4_11 179.1(9) . . . . ?
C2_11 C3_11 C4_11 C5_11 -53.2(10) . . . . ?
C3_11 N5 C43 O8 1.8(8) . . . . ?
C3_11 N5 C43 C42 -176.2(5) . . . . ?
C3_11 N5 C26 O5 -2.0(8) . . . . ?
C3_11 N5 C26 C27 175.8(5) . . . . ?
C1_12 C2_12 C3_12 N5 31(5) . . . . ?
C1_12 C2_12 C3_12 C4_12 -115(5) . . . . ?
C2_12 C3_12 C4_12 C5_12 -176(4) . . . . ?
C3_12 N5 C43 O8 -9.5(15) . . . . ?
C3_12 N5 C43 C42 172.5(13) . . . . ?
C3_12 N5 C26 O5 9.2(14) . . . . ?
C3_12 N5 C26 C27 -173.0(13) . . . . ?
C1_2 N2 C54 C53 -3.8(10) . . . . ?
C1_2 N2 C54 C21 176.5(7) . . . . ?
C1_2 N2 C50 C6 2.1(11) . . . . ?
C1_2 N2 C50 C22 -176.5(7) . . . . ?
C1_2 C2_2 C3_2 C4_2 175.7(9) . . . . ?
C2_2 C3_2 C4_2 C5_2 -56.1(15) . . . . ?
C3_2 C4_2 C5_2 C6_2 -83.2(17) . . . . ?
C4_2 C5_2 C6_2 C7_2 158.1(16) . . . . ?
C5_2 C6_2 C7_2 C8_2 8(3) . . . . ?
C6_2 C7_2 C8_2 C9_2 164.8(19) . . . . ?
C7_2 C8_2 C9_2 C10_2 175(2) . . . . ?
C8_2 C9_2 C10_2 C11_2 -44(3) . . . . ?
C9_2 C10_2 C11_2 C12_2 -103(3) . . . . ?
C10_2 C11_2 C12_2 C13_2 -180(2) . . . . ?
C11_2 C12_2 C13_2 C14_2 -159(3) . . . . ?
C12_2 C13_2 C14_2 C15_2 -113(4) . . . . ?
C13_2 C14_2 C15_2 C16_2 -176(3) . . . . ?
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 0.089 0.008 0.168 19.4 3.1 ?
2 -0.089 -0.008 0.832 19.4 3.1 ?
3 -0.007 0.500 1.000 351.3 80.0 ?
