#------------------------------------------------------------------------------
#$Date: 2020-04-10 01:54:04 +0300 (Fri, 10 Apr 2020) $
#$Revision: 250547 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/46/4134639.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_4134639
loop_
_publ_author_name
'Chen, Xu-Lang'
'Shen, Yun-Jia'
'Gao, Chao'
'Yang, Jian'
'Sun, Xin'
'Zhang, Xin'
'Yang, Yu-Dong'
'Wei, Gong-Ping'
'Xiang, Jun-Feng'
'Sessler, Jonathan L.'
'Gong, Han-Yuan'
_publ_section_title
;
 Regulating the Structures of Self-Assembled Mechanically Interlocked
 Moleculecular Constructs via Dianion Precursor Substituent Effects.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13473
_journal_year                    2020
_chemical_formula_sum            'C68 H76 Co N12 O22'
_chemical_formula_weight         1472.33
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                106.80(3)
_cell_angle_beta                 104.68(3)
_cell_angle_gamma                93.65(3)
_cell_formula_units_Z            1
_cell_length_a                   10.617(2)
_cell_length_b                   12.641(3)
_cell_length_c                   13.803(3)
_cell_measurement_reflns_used    5931
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.998
_cell_measurement_theta_min      1.608
_cell_volume                     1696.7(8)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device
;
Mercury2 (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11845
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.608
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4251
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       block
_exptl_crystal_F_000             771
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.310
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         5931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0758
_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)+(0.0500P)²+8.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.2264
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3963
_reflns_number_total             5931
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13473_si_016.cif
_cod_data_source_block           A
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1696.7(7)
_cod_database_code               4134639
_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.
;
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
Co1 Co 0.500000 0.500000 0.500000 0.0296(3) Uani 1 2 d S . P . .
O1W O 0.4136(4) 0.3586(3) 0.5257(3) 0.0417(10) Uani 1 1 d . . . . .
O1 O 0.7086(4) 0.5575(4) 0.8208(3) 0.0450(11) Uani 1 1 d . . . . .
O2 O 0.8459(4) 0.4955(3) 0.7277(3) 0.0370(9) Uani 1 1 d . . . . .
O2W O 0.4651(4) 0.4063(3) 0.3428(3) 0.0376(9) Uani 1 1 d . . . . .
O3W O 0.6792(3) 0.4350(3) 0.5315(3) 0.0326(9) Uani 1 1 d . . . . .
O3 O 0.7243(7) -0.3368(4) 0.3434(5) 0.086(2) Uani 1 1 d . . . . .
O4 O 0.7699(5) -0.3119(4) 0.2053(4) 0.0583(13) Uani 1 1 d . . . . .
O4W O 0.9926(4) 0.3591(4) 0.6206(4) 0.0560(12) Uani 1 1 d . . . . .
O5 O 0.5819(4) 0.2126(3) 0.4705(3) 0.0489(11) Uani 1 1 d . . . . .
O6 O 0.5229(4) 0.1976(3) 0.3004(3) 0.0474(11) Uani 1 1 d . . . . .
O7 O 1.0526(5) 0.1923(5) 0.0278(6) 0.091(2) Uani 1 1 d . . . . .
N1 N 0.7438(4) 0.3203(4) 0.0491(4) 0.0360(11) Uani 1 1 d . . . . .
N2 N 0.8014(4) 0.3620(4) 0.2310(4) 0.0360(11) Uani 1 1 d . . . . .
N3 N 0.9790(4) 0.3431(4) 0.3406(4) 0.0349(11) Uani 1 1 d . . . . .
N4 N 1.1741(5) -0.2143(4) 0.2307(4) 0.0382(11) Uani 1 1 d . . . . .
N5 N 1.2968(4) -0.2791(4) 0.1317(4) 0.0349(11) Uani 1 1 d . . . . .
N6 N 1.2186(6) 0.0896(5) 0.0121(4) 0.0569(15) Uani 1 1 d . . . . .
C1 C 0.6596(5) 0.3187(5) -0.0395(5) 0.0366(13) Uani 1 1 d . . . . .
C2 C 0.5357(6) 0.3502(6) -0.0486(6) 0.0508(16) Uani 1 1 d . . . . .
H2A H 0.479360 0.346050 -0.113726 0.061 Uiso 1 1 calc R U . . .
C3 C 0.5000(6) 0.3876(6) 0.0424(5) 0.0533(17) Uani 1 1 d . . . . .
H3A H 0.417004 0.408114 0.040117 0.064 Uiso 1 1 calc R U . . .
C4 C 0.5869(5) 0.3947(5) 0.1367(5) 0.0452(15) Uani 1 1 d . . . . .
H4A H 0.564997 0.421792 0.199584 0.054 Uiso 1 1 calc R U . . .
C5 C 0.7089(5) 0.3606(5) 0.1367(5) 0.0382(14) Uani 1 1 d . . . . .
C6 C 0.9239(5) 0.3327(5) 0.2413(5) 0.0342(13) Uani 1 1 d . . . . .
H6A H 0.962390 0.309196 0.186755 0.041 Uiso 1 1 calc R U . . .
C7 C 0.7830(6) 0.3942(5) 0.3309(5) 0.0395(14) Uani 1 1 d . . . . .
H7A H 0.708894 0.419864 0.348187 0.047 Uiso 1 1 calc R U . . .
C8 C 0.8923(6) 0.3813(5) 0.3974(5) 0.0385(13) Uani 1 1 d . . . . .
H8A H 0.907209 0.395641 0.469711 0.046 Uiso 1 1 calc R U . . .
C9 C 1.1100(5) 0.3141(4) 0.3848(5) 0.0381(13) Uani 1 1 d . . . . .
H9A H 1.138234 0.349813 0.460716 0.046 Uiso 1 1 calc R U . . .
H9B H 1.173485 0.342683 0.355512 0.046 Uiso 1 1 calc R U . . .
C10 C 1.1071(5) 0.1913(4) 0.3612(4) 0.0345(13) Uani 1 1 d . . . . .
C11 C 1.0143(5) 0.1264(5) 0.3863(5) 0.0411(14) Uani 1 1 d . . . . .
H11A H 0.957015 0.161585 0.421584 0.049 Uiso 1 1 calc R U . . .
C12 C 1.0075(6) 0.0130(5) 0.3595(5) 0.0419(14) Uani 1 1 d . . . . .
H12A H 0.948048 -0.028035 0.379016 0.050 Uiso 1 1 calc R U . . .
C13 C 1.0884(5) -0.0413(5) 0.3034(5) 0.0362(13) Uani 1 1 d . . . . .
C14 C 1.1806(6) 0.0209(5) 0.2799(5) 0.0449(15) Uani 1 1 d . . . . .
H14A H 1.236508 -0.015100 0.243520 0.054 Uiso 1 1 calc R U . . .
C15 C 1.1915(5) 0.1369(5) 0.3096(5) 0.0399(14) Uani 1 1 d . . . . .
H15A H 1.255820 0.177819 0.294563 0.048 Uiso 1 1 calc R U . . .
C16 C 1.0635(6) -0.1675(5) 0.2644(5) 0.0442(15) Uani 1 1 d . . . . .
H16A H 1.049684 -0.194692 0.320349 0.053 Uiso 1 1 calc R U . . .
H16B H 0.984157 -0.192767 0.205531 0.053 Uiso 1 1 calc R U . . .
C17 C 1.1789(6) -0.2430(5) 0.1303(5) 0.0386(13) Uani 1 1 d . . . . .
H17A H 1.114784 -0.238933 0.071928 0.046 Uiso 1 1 calc R U . . .
C18 C 1.2843(6) -0.2356(5) 0.2934(5) 0.0455(15) Uani 1 1 d . . . . .
H18A H 1.302261 -0.224474 0.365454 0.055 Uiso 1 1 calc R U . . .
C19 C 1.3617(6) -0.2750(5) 0.2336(5) 0.0438(14) Uani 1 1 d . . . . .
H19A H 1.443792 -0.295911 0.255894 0.053 Uiso 1 1 calc R U . . .
C20 C 0.8158(5) 0.5230(4) 0.8131(4) 0.0330(12) Uani 1 1 d . . . . .
C21 C 0.9106(5) 0.5116(4) 0.9095(4) 0.0305(12) Uani 1 1 d . . . . .
C22 C 0.8888(5) 0.5489(4) 1.0083(4) 0.0337(12) Uani 1 1 d . . . . .
H22A H 0.814585 0.582435 1.014687 0.040 Uiso 1 1 calc R U . . .
C23 C 0.9746(5) 0.5373(4) 1.0969(4) 0.0297(11) Uani 1 1 d . . . . .
H23A H 0.956662 0.561900 1.161596 0.036 Uiso 1 1 calc R U . . .
C24 C 0.7310(5) -0.2803(5) 0.2842(5) 0.0370(13) Uani 1 1 d . . . . .
C25 C 0.6886(5) -0.1650(4) 0.3086(4) 0.0284(11) Uani 1 1 d . . . . .
C26 C 0.6742(5) -0.1130(4) 0.4068(4) 0.0342(12) Uani 1 1 d . . . . .
H26A H 0.689654 -0.148489 0.458163 0.041 Uiso 1 1 calc R U . . .
C27 C 0.6365(5) -0.0070(4) 0.4290(4) 0.0358(13) Uani 1 1 d . . . . .
H27A H 0.628320 0.028375 0.495760 0.043 Uiso 1 1 calc R U . . .
C28 C 0.6108(5) 0.0470(4) 0.3525(4) 0.0336(12) Uani 1 1 d . . . . .
C29 C 0.6242(5) -0.0058(5) 0.2536(4) 0.0366(13) Uani 1 1 d . . . . .
H29A H 0.604960 0.027878 0.200978 0.044 Uiso 1 1 calc R U . . .
C30 C 0.6665(5) -0.1096(5) 0.2335(5) 0.0372(13) Uani 1 1 d . . . . .
H30A H 0.680495 -0.142832 0.168358 0.045 Uiso 1 1 calc R U . . .
C31 C 0.5687(5) 0.1617(5) 0.3751(5) 0.0367(13) Uani 1 1 d . . . . .
C32 C 1.1690(8) 0.1791(7) 0.0534(8) 0.076(2) Uani 1 1 d . . . . .
H32A H 1.227083 0.237606 0.106610 0.091 Uiso 1 1 calc R U . . .
C33 C 1.1375(10) -0.0033(8) -0.0705(7) 0.096(3) Uani 1 1 d . . . . .
H33A H 1.190016 -0.060364 -0.090614 0.144 Uiso 1 1 calc R U . . .
H33B H 1.069614 -0.032265 -0.046533 0.144 Uiso 1 1 calc R U . . .
H33C H 1.098254 0.020001 -0.130240 0.144 Uiso 1 1 calc R U . . .
C34 C 1.3543(9) 0.0798(9) 0.0506(7) 0.095(3) Uani 1 1 d . . . . .
H34A H 1.371401 0.009138 0.010675 0.143 Uiso 1 1 calc R U . . .
H34B H 1.408396 0.139114 0.043174 0.143 Uiso 1 1 calc R U . . .
H34C H 1.374056 0.084614 0.123665 0.143 Uiso 1 1 calc R U . . .
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'
Co Co 0.3494 0.9721 '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
O2W Co1 O2W 180.0 2_666 . ?
O2W Co1 O3W 92.22(14) 2_666 . ?
O2W Co1 O3W 87.78(14) . . ?
O2W Co1 O3W 87.78(14) 2_666 2_666 ?
O2W Co1 O3W 92.22(14) . 2_666 ?
O3W Co1 O3W 180.0 . 2_666 ?
O2W Co1 O1W 88.60(16) 2_666 2_666 ?
O2W Co1 O1W 91.40(16) . 2_666 ?
O3W Co1 O1W 93.64(14) . 2_666 ?
O3W Co1 O1W 86.36(14) 2_666 2_666 ?
O2W Co1 O1W 91.40(16) 2_666 . ?
O2W Co1 O1W 88.60(16) . . ?
O3W Co1 O1W 86.36(14) . . ?
O3W Co1 O1W 93.64(14) 2_666 . ?
O1W Co1 O1W 180.0(2) 2_666 . ?
C1 N1 C5 116.7(5) . . ?
C6 N2 C7 107.3(5) . . ?
C6 N2 C5 126.9(5) . . ?
C7 N2 C5 125.8(4) . . ?
C6 N3 C8 108.4(5) . . ?
C6 N3 C9 126.3(5) . . ?
C8 N3 C9 125.2(5) . . ?
C17 N4 C18 110.2(5) . . ?
C17 N4 C16 123.3(5) . . ?
C18 N4 C16 126.5(5) . . ?
C17 N5 C19 109.2(5) . . ?
C17 N5 C1 123.6(5) . 2_755 ?
C19 N5 C1 127.2(5) . 2_755 ?
C32 N6 C33 121.0(7) . . ?
C32 N6 C34 121.8(7) . . ?
C33 N6 C34 117.1(7) . . ?
N1 C1 C2 125.2(6) . . ?
N1 C1 N5 115.0(5) . 2_755 ?
C2 C1 N5 119.8(5) . 2_755 ?
C3 C2 C1 117.0(6) . . ?
C3 C2 H2A 121.5 . . ?
C1 C2 H2A 121.5 . . ?
C2 C3 C4 119.7(6) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C3 C4 C5 118.5(6) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
N1 C5 C4 122.8(6) . . ?
N1 C5 N2 115.7(5) . . ?
C4 C5 N2 121.4(5) . . ?
N3 C6 N2 109.0(5) . . ?
N3 C6 H6A 125.5 . . ?
N2 C6 H6A 125.5 . . ?
C8 C7 N2 106.9(5) . . ?
C8 C7 H7A 126.6 . . ?
N2 C7 H7A 126.6 . . ?
C7 C8 N3 108.3(5) . . ?
C7 C8 H8A 125.8 . . ?
N3 C8 H8A 125.8 . . ?
N3 C9 C10 111.9(4) . . ?
N3 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N3 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C15 C10 C11 118.1(5) . . ?
C15 C10 C9 120.6(5) . . ?
C11 C10 C9 121.2(5) . . ?
C12 C11 C10 121.0(5) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C11 C12 C13 120.4(5) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C14 C13 C12 119.1(5) . . ?
C14 C13 C16 123.3(5) . . ?
C12 C13 C16 117.4(5) . . ?
C13 C14 C15 121.1(5) . . ?
C13 C14 H14A 119.4 . . ?
C15 C14 H14A 119.4 . . ?
C10 C15 C14 120.1(5) . . ?
C10 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
N4 C16 C13 111.6(5) . . ?
N4 C16 H16A 109.3 . . ?
C13 C16 H16A 109.3 . . ?
N4 C16 H16B 109.3 . . ?
C13 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
N4 C17 N5 105.6(5) . . ?
N4 C17 H17A 127.2 . . ?
N5 C17 H17A 127.2 . . ?
C19 C18 N4 108.0(5) . . ?
C19 C18 H18A 126.0 . . ?
N4 C18 H18A 126.0 . . ?
C18 C19 N5 106.9(5) . . ?
C18 C19 H19A 126.5 . . ?
N5 C19 H19A 126.5 . . ?
O2 C20 O1 122.9(5) . . ?
O2 C20 C21 118.2(4) . . ?
O1 C20 C21 118.8(5) . . ?
C22 C21 C23 117.6(5) . 2_767 ?
C22 C21 C20 121.3(5) . . ?
C23 C21 C20 121.1(5) 2_767 . ?
C23 C22 C21 121.6(5) . . ?
C23 C22 H22A 119.2 . . ?
C21 C22 H22A 119.2 . . ?
C22 C23 C21 120.8(5) . 2_767 ?
C22 C23 H23A 119.6 . . ?
C21 C23 H23A 119.6 2_767 . ?
O4 C24 O3 123.9(5) . . ?
O4 C24 C25 116.8(5) . . ?
O3 C24 C25 119.2(5) . . ?
C26 C25 C30 119.0(5) . . ?
C26 C25 C24 120.0(5) . . ?
C30 C25 C24 121.0(5) . . ?
C25 C26 C27 119.7(5) . . ?
C25 C26 H26A 120.1 . . ?
C27 C26 H26A 120.1 . . ?
C26 C27 C28 121.0(5) . . ?
C26 C27 H27A 119.5 . . ?
C28 C27 H27A 119.5 . . ?
C29 C28 C27 119.1(5) . . ?
C29 C28 C31 119.2(5) . . ?
C27 C28 C31 121.7(5) . . ?
C28 C29 C30 119.4(5) . . ?
C28 C29 H29A 120.3 . . ?
C30 C29 H29A 120.3 . . ?
C29 C30 C25 121.6(5) . . ?
C29 C30 H30A 119.2 . . ?
C25 C30 H30A 119.2 . . ?
O6 C31 O5 125.2(5) . . ?
O6 C31 C28 119.4(5) . . ?
O5 C31 C28 115.4(5) . . ?
O7 C32 N6 125.9(9) . . ?
O7 C32 H32A 117.1 . . ?
N6 C32 H32A 117.1 . . ?
N6 C33 H33A 109.5 . . ?
N6 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N6 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 H34A 109.5 . . ?
N6 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N6 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
Co1 O2W 2.073(4) 2_666 ?
Co1 O2W 2.073(4) . ?
Co1 O3W 2.114(3) . ?
Co1 O3W 2.114(3) 2_666 ?
Co1 O1W 2.117(4) 2_666 ?
Co1 O1W 2.117(4) . ?
O1 C20 1.263(6) . ?
O2 C20 1.257(6) . ?
O3 C24 1.242(7) . ?
O4 C24 1.230(7) . ?
O5 C31 1.254(7) . ?
O6 C31 1.244(6) . ?
O7 C32 1.232(9) . ?
N1 C1 1.313(7) . ?
N1 C5 1.324(7) . ?
N2 C6 1.358(6) . ?
N2 C7 1.388(7) . ?
N2 C5 1.412(7) . ?
N3 C6 1.311(7) . ?
N3 C8 1.378(7) . ?
N3 C9 1.484(7) . ?
N4 C17 1.342(7) . ?
N4 C18 1.361(8) . ?
N4 C16 1.466(7) . ?
N5 C17 1.357(7) . ?
N5 C19 1.385(7) . ?
N5 C1 1.431(7) 2_755 ?
N6 C32 1.319(9) . ?
N6 C33 1.421(9) . ?
N6 C34 1.430(9) . ?
C1 C2 1.384(8) . ?
C2 C3 1.365(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.367(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.391(7) . ?
C4 H4A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.337(8) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C10 1.488(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.379(8) . ?
C10 C11 1.413(7) . ?
C11 C12 1.366(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.383(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.376(8) . ?
C13 C16 1.511(8) . ?
C14 C15 1.393(8) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9300 . ?
C18 C19 1.328(8) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C21 1.502(7) . ?
C21 C22 1.392(7) . ?
C21 C23 1.411(7) 2_767 ?
C22 C23 1.380(7) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 C25 1.523(7) . ?
C25 C26 1.377(7) . ?
C25 C30 1.391(7) . ?
C26 C27 1.395(7) . ?
C26 H26A 0.9300 . ?
C27 C28 1.396(7) . ?
C27 H27A 0.9300 . ?
C28 C29 1.383(7) . ?
C28 C31 1.514(7) . ?
C29 C30 1.388(7) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
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
C5 N1 C1 C2 -3.5(8) . . . . ?
C5 N1 C1 N5 177.4(5) . . . 2_755 ?
N1 C1 C2 C3 1.2(9) . . . . ?
N5 C1 C2 C3 -179.8(5) 2_755 . . . ?
C1 C2 C3 C4 1.5(10) . . . . ?
C2 C3 C4 C5 -1.6(10) . . . . ?
C1 N1 C5 C4 3.3(8) . . . . ?
C1 N1 C5 N2 -179.7(5) . . . . ?
C3 C4 C5 N1 -0.8(9) . . . . ?
C3 C4 C5 N2 -177.7(6) . . . . ?
C6 N2 C5 N1 4.1(8) . . . . ?
C7 N2 C5 N1 -176.0(5) . . . . ?
C6 N2 C5 C4 -178.8(5) . . . . ?
C7 N2 C5 C4 1.1(9) . . . . ?
C8 N3 C6 N2 -0.8(6) . . . . ?
C9 N3 C6 N2 176.7(5) . . . . ?
C7 N2 C6 N3 1.3(6) . . . . ?
C5 N2 C6 N3 -178.8(5) . . . . ?
C6 N2 C7 C8 -1.3(6) . . . . ?
C5 N2 C7 C8 178.8(5) . . . . ?
N2 C7 C8 N3 0.8(6) . . . . ?
C6 N3 C8 C7 0.0(6) . . . . ?
C9 N3 C8 C7 -177.6(5) . . . . ?
C6 N3 C9 C10 -76.0(7) . . . . ?
C8 N3 C9 C10 101.2(6) . . . . ?
N3 C9 C10 C15 124.0(6) . . . . ?
N3 C9 C10 C11 -53.0(7) . . . . ?
C15 C10 C11 C12 -0.5(9) . . . . ?
C9 C10 C11 C12 176.5(6) . . . . ?
C10 C11 C12 C13 -2.5(9) . . . . ?
C11 C12 C13 C14 3.4(9) . . . . ?
C11 C12 C13 C16 -172.3(6) . . . . ?
C12 C13 C14 C15 -1.4(10) . . . . ?
C16 C13 C14 C15 174.0(6) . . . . ?
C11 C10 C15 C14 2.5(9) . . . . ?
C9 C10 C15 C14 -174.6(5) . . . . ?
C13 C14 C15 C10 -1.6(10) . . . . ?
C17 N4 C16 C13 -94.3(6) . . . . ?
C18 N4 C16 C13 86.0(7) . . . . ?
C14 C13 C16 N4 18.9(9) . . . . ?
C12 C13 C16 N4 -165.6(5) . . . . ?
C18 N4 C17 N5 -2.1(6) . . . . ?
C16 N4 C17 N5 178.1(4) . . . . ?
C19 N5 C17 N4 1.7(6) . . . . ?
C1 N5 C17 N4 179.4(4) 2_755 . . . ?
C17 N4 C18 C19 1.7(7) . . . . ?
C16 N4 C18 C19 -178.5(5) . . . . ?
N4 C18 C19 N5 -0.6(7) . . . . ?
C17 N5 C19 C18 -0.7(6) . . . . ?
C1 N5 C19 C18 -178.2(5) 2_755 . . . ?
O2 C20 C21 C22 174.7(5) . . . . ?
O1 C20 C21 C22 -6.7(8) . . . . ?
O2 C20 C21 C23 -5.1(7) . . . 2_767 ?
O1 C20 C21 C23 173.4(5) . . . 2_767 ?
C23 C21 C22 C23 -1.0(8) 2_767 . . . ?
C20 C21 C22 C23 179.2(5) . . . . ?
C21 C22 C23 C21 1.1(9) . . . 2_767 ?
O4 C24 C25 C26 -164.5(5) . . . . ?
O3 C24 C25 C26 15.8(8) . . . . ?
O4 C24 C25 C30 14.1(8) . . . . ?
O3 C24 C25 C30 -165.6(6) . . . . ?
C30 C25 C26 C27 0.8(8) . . . . ?
C24 C25 C26 C27 179.4(5) . . . . ?
C25 C26 C27 C28 1.1(8) . . . . ?
C26 C27 C28 C29 -0.5(8) . . . . ?
C26 C27 C28 C31 179.5(5) . . . . ?
C27 C28 C29 C30 -1.9(8) . . . . ?
C31 C28 C29 C30 178.1(5) . . . . ?
C28 C29 C30 C25 3.8(9) . . . . ?
C26 C25 C30 C29 -3.2(8) . . . . ?
C24 C25 C30 C29 178.1(5) . . . . ?
C29 C28 C31 O6 13.7(8) . . . . ?
C27 C28 C31 O6 -166.4(5) . . . . ?
C29 C28 C31 O5 -167.5(5) . . . . ?
C27 C28 C31 O5 12.5(8) . . . . ?
C33 N6 C32 O7 0.7(13) . . . . ?
C34 N6 C32 O7 -176.9(8) . . . . ?
