#------------------------------------------------------------------------------
#$Date: 2020-12-04 04:18:50 +0200 (Fri, 04 Dec 2020) $
#$Revision: 259515 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/53/4135336.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_4135336
loop_
_publ_author_name
'Liang, Haozhong'
'Hua, Bin'
'Xu, Fan'
'Gan, Li-She'
'Shao, Li'
'Huang, Feihe'
_publ_section_title
;
 Acid/Base-Tunable Unimolecular Chirality Switching of a Pillar[5]azacrown
 Pseudo[1]Catenane.
;
_journal_issue                   46
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19772
_journal_page_last               19778
_journal_paper_doi               10.1021/jacs.0c10570
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C47 H48 O14, 2(C H4 O), C4 H15 N3'
_chemical_formula_sum            'C53 H71 N3 O16'
_chemical_formula_weight         1006.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.1960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2673(6)
_cell_length_b                   12.7006(4)
_cell_length_c                   20.9446(6)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.33
_cell_volume                     5121.7(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'zju Bruker D8 Venture Ims 3.0'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41962
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.113
_diffrn_reflns_theta_min         2.327
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1486 before and 0.0556 after correction.
The Ratio of minimum to maximum transmission is 0.9536.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5663
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0953P)²+7.7913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.1914
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4680
_reflns_number_total             5663
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c10570_si_002.cif
_cod_data_source_block           200115_3n_hcl_0m
_cod_depositor_comments
'Adding full bibliography for 4135334--4135338.cif.'
_cod_database_code               4135336
_shelx_shelxl_version_number     2016/6
_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   0.988
_shelx_estimated_absorpt_t_min   0.954
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H) groups
2. Restrained distances
 N1_60-C26_60
 1.53 with sigma of 0.02
 C26_60-C27_60
 1.53 with sigma of 0.02
 C27_60-N2_60
 1.53 with sigma of 0.02
 N2_60-C28_60
 1.53 with sigma of 0.02
 C28_60-C29_60
 1.53 with sigma of 0.02
 C29_60-N4_60
 1.53 with sigma of 0.02
 O8-C25 = O8A-C25A
 1.43 with sigma of 0.02
 N1_60-C27_60
 2.53 with sigma of 0.04
 C26_60-N2_60
 2.53 with sigma of 0.04
 N2_60-C29_60
 2.53 with sigma of 0.04
 C28_60-N4_60
 2.53 with sigma of 0.04
 C27_60-C28_60
 2.53 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N1_60 \\sim N2_60 \\sim N4_60 \\sim C26_60 \\sim C27_60 \\sim C28_60 \\sim
C29_60: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
O8 \\sim C25 \\sim O8A \\sim C25A: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(O8A)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(H8AA)=1-FVAR(1)
 Sof(O8)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(H8)=FVAR(1)
 Fixed Sof: H1B(0.5) H1A(0.5) N1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) N2(0.5)
 H2(0.5) N4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C26(0.5) H26A(0.5) H26B(0.5)
 C27(0.5) H27A(0.5) H27B(0.5) C28(0.5) H28A(0.5) H28B(0.5) C29(0.5) H29A(0.5)
 H29B(0.5)
5.a Everything fixed:
 H8, H8AA
5.b Secondary CH2 refined with riding coordinates:
 C1(H1B,H1A), C10(H10A,H10B), C19(H19A,H19B), C23(H23A,H23B), C26(H26A,H26B),
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C13(H13), C16(H16), C21(H21), N2(H2)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C25(H25A,H25B,H25C), C25A(H25D,H25E,H25F), N1(H1A,H1B,H1C), N4(H4A,H4B,H4C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.57203(8) 0.00818(13) 0.16458(7) 0.0429(4) Uani 1 1 d . . . . .
O2 O 0.67068(8) 0.14713(12) 0.42762(7) 0.0396(4) Uani 1 1 d . . . . .
O3 O 0.72748(8) 0.33819(11) 0.22598(7) 0.0382(4) Uani 1 1 d . . . . .
O4 O 0.65787(11) 0.53933(15) 0.42992(8) 0.0578(5) Uani 1 1 d . . . . .
O5 O 0.40771(8) 0.68031(16) 0.32271(8) 0.0531(5) Uani 1 1 d . . . . .
O6 O 0.48419(14) 0.7233(2) 0.49820(10) 0.0890(8) Uani 1 1 d . . . . .
O7 O 0.44186(16) 0.57808(19) 0.44055(14) 0.0935(8) Uani 1 1 d . . . . .
C1 C 0.500000 -0.0591(2) 0.250000 0.0335(6) Uani 1 2 d S T P . .
H1B H 0.503367 -0.104828 0.212869 0.040 Uiso 0.5 1 calc R . . . .
H1A H 0.496633 -0.104832 0.287129 0.040 Uiso 0.5 1 calc R . . . .
C2 C 0.56444(10) 0.00922(14) 0.27428(10) 0.0300(4) Uani 1 1 d . . . . .
C3 C 0.59849(10) 0.04454(15) 0.22959(10) 0.0317(4) Uani 1 1 d . . . . .
C4 C 0.65474(10) 0.11221(15) 0.25139(10) 0.0318(4) Uani 1 1 d . . . . .
H4 H 0.677293 0.135540 0.220420 0.038 Uiso 1 1 calc R . . . .
C5 C 0.67889(9) 0.14674(14) 0.31790(10) 0.0293(4) Uani 1 1 d . . . . .
C6 C 0.64501(10) 0.11091(15) 0.36254(9) 0.0300(4) Uani 1 1 d . . . . .
C7 C 0.58897(10) 0.04209(14) 0.34070(10) 0.0310(4) Uani 1 1 d . . . . .
H7 H 0.567132 0.017178 0.371863 0.037 Uiso 1 1 calc R . . . .
C8 C 0.60549(16) 0.0395(2) 0.11772(12) 0.0587(7) Uani 1 1 d . . . . .
H8A H 0.580622 0.010156 0.073459 0.088 Uiso 1 1 calc GR . . . .
H8B H 0.653421 0.013564 0.132271 0.088 Uiso 1 1 calc GR . . . .
H8C H 0.605613 0.116527 0.114920 0.088 Uiso 1 1 calc GR . . . .
C9 C 0.63413(14) 0.1184(2) 0.47285(12) 0.0525(6) Uani 1 1 d . . . . .
H9A H 0.586474 0.145198 0.456135 0.079 Uiso 1 1 calc GR . . . .
H9B H 0.657506 0.148562 0.517223 0.079 Uiso 1 1 calc GR . . . .
H9C H 0.633188 0.041470 0.476390 0.079 Uiso 1 1 calc GR . . . .
C10 C 0.74056(9) 0.22030(15) 0.34106(10) 0.0311(4) Uani 1 1 d . . . . .
H10A H 0.771747 0.207769 0.313681 0.037 Uiso 1 1 calc R . . . .
H10B H 0.766870 0.204399 0.388462 0.037 Uiso 1 1 calc R . . . .
C11 C 0.71899(9) 0.33547(14) 0.33525(9) 0.0279(4) Uani 1 1 d . . . . .
C12 C 0.71350(9) 0.39285(14) 0.27712(9) 0.0275(4) Uani 1 1 d . . . . .
C13 C 0.69314(9) 0.49819(14) 0.27231(9) 0.0275(4) Uani 1 1 d . . . . .
H13 H 0.691190 0.536904 0.232946 0.033 Uiso 1 1 calc R . . . .
C14 C 0.67562(9) 0.54775(14) 0.32411(9) 0.0277(4) Uani 1 1 d . . . . .
C15 C 0.67958(10) 0.48946(16) 0.38136(9) 0.0335(4) Uani 1 1 d . . . . .
C16 C 0.70233(10) 0.38522(16) 0.38717(10) 0.0338(4) Uani 1 1 d . . . . .
H16 H 0.706506 0.347572 0.427440 0.041 Uiso 1 1 calc R . . . .
C17 C 0.72990(14) 0.39510(18) 0.16854(11) 0.0444(5) Uani 1 1 d . . . . .
H17A H 0.740226 0.346708 0.136472 0.067 Uiso 1 1 calc GR . . . .
H17B H 0.766239 0.448968 0.182031 0.067 Uiso 1 1 calc GR . . . .
H17C H 0.684907 0.428963 0.147402 0.067 Uiso 1 1 calc GR . . . .
C18 C 0.67830(15) 0.4982(2) 0.49527(11) 0.0520(6) Uani 1 1 d . . . . .
H18A H 0.657871 0.428170 0.494796 0.078 Uiso 1 1 calc GR . . . .
H18B H 0.662250 0.544871 0.524651 0.078 Uiso 1 1 calc GR . . . .
H18C H 0.729047 0.492868 0.512074 0.078 Uiso 1 1 calc GR . . . .
C19 C 0.65044(9) 0.66119(14) 0.31675(10) 0.0297(4) Uani 1 1 d . . . . .
H19A H 0.661909 0.694028 0.361769 0.036 Uiso 1 1 calc R . . . .
H19B H 0.674818 0.701059 0.290246 0.036 Uiso 1 1 calc R . . . .
C20 C 0.57253(9) 0.66768(13) 0.28217(9) 0.0265(4) Uani 1 1 d . . . . .
C21 C 0.52616(10) 0.66876(14) 0.31907(9) 0.0288(4) Uani 1 1 d . . . . .
H21 H 0.543587 0.667017 0.366753 0.035 Uiso 1 1 calc R . . . .
C22 C 0.45489(10) 0.67233(15) 0.28756(10) 0.0309(4) Uani 1 1 d . . . . .
C23 C 0.42839(11) 0.74101(18) 0.38237(11) 0.0402(5) Uani 1 1 d . . . . .
H23A H 0.388425 0.783517 0.385112 0.048 Uiso 1 1 calc R . . . .
H23B H 0.465587 0.790215 0.380377 0.048 Uiso 1 1 calc R . . . .
C24 C 0.45452(15) 0.6741(2) 0.44512(13) 0.0548(6) Uani 1 1 d . . . . .
O8 O 0.5853(2) 0.8567(3) 0.47138(19) 0.0886(16) Uani 0.653(7) 1 d D U . A 1
C25 C 0.6552(8) 0.8119(12) 0.4982(8) 0.114(3) Uani 0.653(7) 1 d D U . A 1
H25A H 0.684010 0.836465 0.471374 0.171 Uiso 0.653(7) 1 calc GR . . A 1
H25B H 0.652274 0.734865 0.496300 0.171 Uiso 0.653(7) 1 calc GR . . A 1
H25C H 0.676017 0.834323 0.545002 0.171 Uiso 0.653(7) 1 calc GR . . A 1
O8A O 0.6206(5) 0.7357(6) 0.5404(5) 0.101(3) Uani 0.347(7) 1 d D U . A 2
C25A C 0.6458(17) 0.791(3) 0.4938(15) 0.114(6) Uani 0.347(7) 1 d D U . A 2
H25D H 0.613967 0.781164 0.448190 0.172 Uiso 0.347(7) 1 calc GR . . A 2
H25E H 0.691965 0.764821 0.496231 0.172 Uiso 0.347(7) 1 calc GR . . A 2
H25F H 0.648950 0.866604 0.504801 0.172 Uiso 0.347(7) 1 calc GR . . A 2
H8 H 0.555560 0.817210 0.479250 0.172 Uiso 0.6527 1 d . . . A 1
H8AA H 0.577160 0.729770 0.528280 0.172 Uiso 0.3473 1 d . . . A 2
N1_60 N 0.5055(2) 0.4186(4) 0.3980(2) 0.0314(9) Uani 0.5 1 d D U . B -1
H1A_60 H 0.543807 0.439492 0.387522 0.038 Uiso 0.5 1 calc GR . . B -1
H1B_60 H 0.517517 0.367646 0.430094 0.038 Uiso 0.5 1 calc GR . . B -1
H1C_60 H 0.487310 0.474671 0.413827 0.038 Uiso 0.5 1 calc GR . . B -1
N2_60 N 0.5311(3) 0.3347(4) 0.2824(2) 0.0591(12) Uani 0.5 1 d D U . B -1
H2_60 H 0.575810 0.334028 0.304755 0.071 Uiso 0.5 1 calc R . . B -1
N4_60 N 0.4985(9) 0.4175(12) 0.1033(6) 0.159(5) Uani 0.5 1 d D U . B -1
H4A_60 H 0.495848 0.381469 0.065004 0.191 Uiso 0.5 1 calc GR . . B -1
H4B_60 H 0.530745 0.469464 0.109573 0.191 Uiso 0.5 1 calc GR . . B -1
H4C_60 H 0.456329 0.446318 0.099621 0.191 Uiso 0.5 1 calc GR . . B -1
C26_60 C 0.4543(3) 0.3774(6) 0.3385(4) 0.072(2) Uani 0.5 1 d D U . B -1
H26A_60 H 0.438509 0.433901 0.304526 0.086 Uiso 0.5 1 calc R . . B -1
H26B_60 H 0.413490 0.351001 0.350035 0.086 Uiso 0.5 1 calc R . . B -1
C27_60 C 0.4876(3) 0.2862(5) 0.3094(3) 0.0611(13) Uani 0.5 1 d D U . B -1
H27A_60 H 0.513040 0.237135 0.345426 0.073 Uiso 0.5 1 calc R . . B -1
H27B_60 H 0.451737 0.246397 0.274834 0.073 Uiso 0.5 1 calc R . . B -1
C28_60 C 0.5080(6) 0.3888(9) 0.2178(4) 0.119(3) Uani 0.5 1 d D U . B -1
H28A_60 H 0.457452 0.401100 0.206827 0.143 Uiso 0.5 1 calc R . . B -1
H28B_60 H 0.530571 0.458849 0.224073 0.143 Uiso 0.5 1 calc R . . B -1
C29_60 C 0.5189(8) 0.3435(11) 0.1620(4) 0.122(3) Uani 0.5 1 d D U . B -1
H29A_60 H 0.491372 0.277977 0.150294 0.146 Uiso 0.5 1 calc R . . B -1
H29B_60 H 0.568609 0.324914 0.172474 0.146 Uiso 0.5 1 calc R . . B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 C8 117.96(18) . . ?
C6 O2 C9 117.35(17) . . ?
C12 O3 C17 118.22(15) . . ?
C15 O4 C18 118.91(17) . . ?
C22 O5 C23 116.56(16) . . ?
H1B C1 H1A 108.1 . . ?
C2 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 2_655 . ?
C2 C1 H1A 109.6 2_655 . ?
C2 C1 H1A 109.6 . . ?
C2 C1 C2 110.2(2) 2_655 . ?
C3 C2 C1 120.80(16) . . ?
C7 C2 C1 120.64(15) . . ?
C7 C2 C3 118.50(18) . . ?
O1 C3 C2 115.63(17) . . ?
O1 C3 C4 124.02(17) . . ?
C4 C3 C2 120.36(18) . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.31(17) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 118.23(17) . . ?
C4 C5 C10 120.74(16) . . ?
C6 C5 C10 121.03(17) . . ?
O2 C6 C5 116.13(17) . . ?
O2 C6 C7 123.51(17) . . ?
C7 C6 C5 120.36(18) . . ?
C2 C7 C6 121.23(17) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.1 . . ?
C5 C10 H10B 109.1 . . ?
C5 C10 C11 112.34(15) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C12 C11 C10 121.04(16) . . ?
C16 C11 C10 120.63(17) . . ?
C16 C11 C12 118.30(17) . . ?
O3 C12 C11 115.85(16) . . ?
O3 C12 C13 123.72(16) . . ?
C11 C12 C13 120.41(16) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.26(16) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C19 120.56(16) . . ?
C15 C14 C13 118.11(17) . . ?
C15 C14 C19 121.29(16) . . ?
O4 C15 C14 116.42(17) . . ?
O4 C15 C16 122.93(18) . . ?
C14 C15 C16 120.62(17) . . ?
C11 C16 C15 121.24(17) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.3 . . ?
C14 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 C14 111.44(15) . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C21 C20 C19 121.15(17) . . ?
C21 C20 C22 117.70(17) . 2_655 ?
C22 C20 C19 121.14(16) 2_655 . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.29(17) . . ?
C22 C21 H21 119.4 . . ?
O5 C22 C20 116.52(17) . 2_655 ?
O5 C22 C21 122.67(18) . . ?
C21 C22 C20 120.81(17) . 2_655 ?
O5 C23 H23A 109.0 . . ?
O5 C23 H23B 109.0 . . ?
O5 C23 C24 112.8(2) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
O6 C24 C23 115.5(3) . . ?
O7 C24 O6 126.0(3) . . ?
O7 C24 C23 118.4(3) . . ?
C25 O8 H8 111.1 . . ?
O8 C25 H25A 109.5 . . ?
O8 C25 H25B 109.5 . . ?
O8 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C25A O8A H8AA 113.8 . . ?
O8A C25A H25D 109.5 . . ?
O8A C25A H25E 109.5 . . ?
O8A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
H1A_60 N1_60 H1B_60 109.5 . . ?
H1A_60 N1_60 H1C_60 109.5 . . ?
H1B_60 N1_60 H1C_60 109.5 . . ?
C26_60 N1_60 H1A_60 109.5 . . ?
C26_60 N1_60 H1B_60 109.5 . . ?
C26_60 N1_60 H1C_60 109.5 . . ?
C27_60 N2_60 H2_60 118.4 . . ?
C27_60 N2_60 C28_60 123.1(7) . . ?
C28_60 N2_60 H2_60 118.4 . . ?
H4A_60 N4_60 H4B_60 109.5 . . ?
H4A_60 N4_60 H4C_60 109.5 . . ?
H4B_60 N4_60 H4C_60 109.5 . . ?
C29_60 N4_60 H4A_60 109.5 . . ?
C29_60 N4_60 H4B_60 109.5 . . ?
C29_60 N4_60 H4C_60 109.5 . . ?
N1_60 C26_60 H26A_60 109.9 . . ?
N1_60 C26_60 H26B_60 109.9 . . ?
N1_60 C26_60 C27_60 108.9(4) . . ?
H26A_60 C26_60 H26B_60 108.3 . . ?
C27_60 C26_60 H26A_60 109.9 . . ?
C27_60 C26_60 H26B_60 109.9 . . ?
N2_60 C27_60 C26_60 104.2(6) . . ?
N2_60 C27_60 H27A_60 110.9 . . ?
N2_60 C27_60 H27B_60 110.9 . . ?
C26_60 C27_60 H27A_60 110.9 . . ?
C26_60 C27_60 H27B_60 110.9 . . ?
H27A_60 C27_60 H27B_60 108.9 . . ?
N2_60 C28_60 H28A_60 107.3 . . ?
N2_60 C28_60 H28B_60 107.3 . . ?
H28A_60 C28_60 H28B_60 106.9 . . ?
C29_60 C28_60 N2_60 120.0(8) . . ?
C29_60 C28_60 H28A_60 107.3 . . ?
C29_60 C28_60 H28B_60 107.3 . . ?
N4_60 C29_60 H29A_60 109.5 . . ?
N4_60 C29_60 H29B_60 109.5 . . ?
C28_60 C29_60 N4_60 110.9(10) . . ?
C28_60 C29_60 H29A_60 109.5 . . ?
C28_60 C29_60 H29B_60 109.5 . . ?
H29A_60 C29_60 H29B_60 108.0 . . ?
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
O1 C3 1.378(2) . ?
O1 C8 1.413(3) . ?
O2 C6 1.378(2) . ?
O2 C9 1.421(3) . ?
O3 C12 1.378(2) . ?
O3 C17 1.417(2) . ?
O4 C15 1.381(2) . ?
O4 C18 1.401(3) . ?
O5 C22 1.381(2) . ?
O5 C23 1.416(3) . ?
O6 C24 1.253(4) . ?
O7 C24 1.244(4) . ?
C1 H1B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 C2 1.517(2) 2_655 ?
C1 C2 1.517(2) . ?
C2 C3 1.399(3) . ?
C2 C7 1.387(3) . ?
C3 C4 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(3) . ?
C5 C6 1.398(3) . ?
C5 C10 1.514(3) . ?
C6 C7 1.392(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.521(3) . ?
C11 C12 1.393(3) . ?
C11 C16 1.388(3) . ?
C12 C13 1.394(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(2) . ?
C14 C15 1.390(3) . ?
C14 C19 1.520(2) . ?
C15 C16 1.395(3) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.520(2) . ?
C20 C21 1.391(2) . ?
C20 C22 1.392(3) 2_655 ?
C21 H21 0.9500 . ?
C21 C22 1.389(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.515(3) . ?
O8 C25 1.466(15) . ?
O8 H8 0.8396 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O8A C25A 1.424(19) . ?
O8A H8AA 0.8404 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
N1_60 H1A_60 0.9100 . ?
N1_60 H1B_60 0.9100 . ?
N1_60 H1C_60 0.9100 . ?
N1_60 C26_60 1.448(7) . ?
N2_60 H2_60 0.8800 . ?
N2_60 C27_60 1.337(8) . ?
N2_60 C28_60 1.460(8) . ?
N4_60 H4A_60 0.9100 . ?
N4_60 H4B_60 0.9100 . ?
N4_60 H4C_60 0.9100 . ?
N4_60 C29_60 1.499(13) . ?
C26_60 H26A_60 0.9900 . ?
C26_60 H26B_60 0.9900 . ?
C26_60 C27_60 1.557(7) . ?
C27_60 H27A_60 0.9900 . ?
C27_60 H27B_60 0.9900 . ?
C28_60 H28A_60 0.9900 . ?
C28_60 H28B_60 0.9900 . ?
C28_60 C29_60 1.380(11) . ?
C29_60 H29A_60 0.9900 . ?
C29_60 H29B_60 0.9900 . ?
