#------------------------------------------------------------------------------
#$Date: 2020-04-10 01:58:27 +0300 (Fri, 10 Apr 2020) $
#$Revision: 250558 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/46/4134650.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_4134650
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            'C62 H90 Co N10 O40'
_chemical_formula_weight         1674.36
_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                97.38(3)
_cell_angle_beta                 111.98(3)
_cell_angle_gamma                109.81(3)
_cell_formula_units_Z            1
_cell_length_a                   11.383(2)
_cell_length_b                   13.133(3)
_cell_length_c                   14.705(3)
_cell_measurement_reflns_used    6104
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.998
_cell_measurement_theta_min      1.724
_cell_volume                     1833.9(10)
_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      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.714
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.1076
_diffrn_reflns_Laue_measured_fraction_full 0.714
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14907
_diffrn_reflns_point_group_measured_fraction_full 0.714
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        2.500
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.724
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5818
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       plate
_exptl_crystal_F_000             879
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1495
_refine_ls_R_factor_gt           0.1137
_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+14.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2451
_refine_ls_wR_factor_ref         0.2722
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4052
_reflns_number_total             6104
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13473_si_013.cif
_cod_data_source_block           b_sq
_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        1833.9(8)
_cod_database_code               4134650
_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 0.000000 0.500000 0.500000 0.0419(4) Uani 1 2 d S . P . .
N1 N 0.9198(6) 0.8084(5) 0.7533(5) 0.0415(15) Uani 1 1 d . . . . .
N2 N 0.8568(6) 0.9400(5) 0.7113(5) 0.0407(15) Uani 1 1 d . . . . .
N3 N 0.7242(6) 0.9379(5) 0.5496(5) 0.0366(14) Uani 1 1 d . . . . .
N4 N 0.5896(6) 0.9159(5) 0.3799(5) 0.0361(14) Uani 1 1 d . . . . .
N5 N 0.5077(6) 0.7713(5) 0.2490(5) 0.0431(15) Uani 1 1 d . . . . .
O1 O 0.1813(5) 0.4901(4) 0.5100(4) 0.0415(12) Uani 1 1 d . . . . .
O1W O 0.0599(6) 0.6606(4) 0.4874(5) 0.0636(18) Uani 1 1 d . . . . .
O2 O 0.3004(5) 0.6649(4) 0.5086(5) 0.0499(14) Uani 1 1 d . . . . .
O2W O 0.0957(6) 0.5744(6) 0.6557(5) 0.0705(19) Uani 1 1 d . . . . .
O3 O 0.7066(5) 0.6505(4) 0.4658(4) 0.0372(12) Uani 1 1 d . . . . .
H3B H 0.766192 0.627607 0.468784 0.056 Uiso 1 1 calc R U . . .
O4 O 0.8852(7) 0.7128(6) 0.3370(6) 0.084(2) Uani 1 1 d . . . . .
O5 O 0.7988(7) 0.8124(6) 0.2395(6) 0.079(2) Uani 1 1 d . . . . .
O6 O 0.8440(6) 1.0128(5) 0.3062(5) 0.0709(16) Uani 1 1 d . . . . .
H6B H 0.812190 0.951816 0.263373 0.106 Uiso 1 1 calc R U . . .
O7 O 0.9569(11) 0.2050(7) 0.9436(6) 0.122(4) Uani 1 1 d . . . . .
O8 O 0.8138(10) 0.2169(7) 1.0085(6) 0.111(3) Uani 1 1 d . . . . .
O9 O 0.7919(7) 0.4002(6) 1.0541(5) 0.0815(16) Uani 1 1 d . . . . .
H9A H 0.772799 0.332737 1.046799 0.122 Uiso 1 1 calc R U . . .
C1 C 0.9300(8) 0.6990(6) 0.7433(6) 0.0415(18) Uani 1 1 d . . . . .
H1A H 1.021823 0.710736 0.792998 0.050 Uiso 1 1 calc R U . . .
H1B H 0.921336 0.671970 0.675520 0.050 Uiso 1 1 calc R U . . .
C2 C 0.8530(7) 0.8388(6) 0.6760(6) 0.0362(16) Uani 1 1 d . . . . .
H2A H 0.809728 0.796967 0.607360 0.043 Uiso 1 1 calc R U . . .
C3 C 0.9665(10) 0.8904(7) 0.8458(7) 0.061(2) Uani 1 1 d . . . . .
H3A H 1.014108 0.888112 0.911945 0.073 Uiso 1 1 calc R U . . .
C4 C 0.9279(10) 0.9737(7) 0.8188(7) 0.062(3) Uani 1 1 d . . . . .
H4A H 0.945267 1.040099 0.863122 0.075 Uiso 1 1 calc R U . . .
C5 C 0.7952(7) 0.9970(6) 0.6467(6) 0.0397(17) Uani 1 1 d . . . . .
C6 C 0.8145(8) 1.1075(6) 0.6837(6) 0.0423(18) Uani 1 1 d . . . . .
H6A H 0.868448 1.147601 0.752856 0.051 Uiso 1 1 calc R U . . .
C7 C 0.7499(8) 1.1549(6) 0.6130(6) 0.0427(18) Uani 1 1 d . . . . .
H7A H 0.756961 1.227280 0.635155 0.051 Uiso 1 1 calc R U . . .
C8 C 0.6732(8) 1.0945(6) 0.5074(6) 0.0439(19) Uani 1 1 d . . . . .
H8A H 0.631448 1.125637 0.458257 0.053 Uiso 1 1 calc R U . . .
C9 C 0.6645(7) 0.9867(6) 0.4821(6) 0.0393(17) Uani 1 1 d . . . . .
C10 C 0.5902(7) 0.8152(6) 0.3487(6) 0.0402(18) Uani 1 1 d . . . . .
H10A H 0.640367 0.782000 0.390267 0.048 Uiso 1 1 calc R U . . .
C11 C 0.5068(8) 0.9375(6) 0.2936(6) 0.0441(18) Uani 1 1 d . . . . .
H11A H 0.490534 1.002232 0.292787 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4545(8) 0.8471(7) 0.2114(7) 0.051(2) Uani 1 1 d . . . . .
H12A H 0.395337 0.837335 0.143811 0.061 Uiso 1 1 calc R U . . .
C13 C 0.4707(8) 0.6563(6) 0.1883(6) 0.0446(19) Uani 1 1 d . . . . .
H13A H 0.554913 0.644858 0.202907 0.054 Uiso 1 1 calc R U . . .
H13B H 0.425973 0.649129 0.115780 0.054 Uiso 1 1 calc R U . . .
C14 C 0.3740(8) 0.5679(6) 0.2135(6) 0.0398(17) Uani 1 1 d . . . . .
C15 C 0.2663(8) 0.5814(6) 0.2266(6) 0.0404(18) Uani 1 1 d . . . . .
H15A H 0.257127 0.648938 0.224916 0.048 Uiso 1 1 calc R U . . .
C16 C 0.1702(8) 0.4947(6) 0.2424(6) 0.0408(18) Uani 1 1 d . . . . .
H16A H 0.100223 0.506454 0.253953 0.049 Uiso 1 1 calc R U . . .
C17 C 0.1785(7) 0.3908(5) 0.2411(5) 0.0319(15) Uani 1 1 d . . . . .
C18 C 0.2892(8) 0.3789(6) 0.2312(7) 0.049(2) Uani 1 1 d . . . . .
H18A H 0.299705 0.312084 0.234314 0.059 Uiso 1 1 calc R U . . .
C19 C 0.3855(9) 0.4657(7) 0.2166(7) 0.053(2) Uani 1 1 d . . . . .
H19A H 0.458513 0.455433 0.208781 0.064 Uiso 1 1 calc R U . . .
C20 C 0.2862(7) 0.5671(6) 0.5086(5) 0.0345(16) Uani 1 1 d . . . . .
C21 C 0.3972(7) 0.5325(5) 0.5062(5) 0.0298(15) Uani 1 1 d . . . . .
C22 C 0.5032(6) 0.6045(5) 0.4906(5) 0.0293(15) Uani 1 1 d . . . . .
H22A H 0.505752 0.674571 0.483958 0.035 Uiso 1 1 calc R U . . .
C23 C 0.6069(7) 0.5743(6) 0.4845(5) 0.0320(15) Uani 1 1 d . . . . .
C24 C 0.8710(10) 0.8083(9) 0.3253(8) 0.065(3) Uani 1 1 d . . . . .
C25 C 0.9340(8) 0.9051(6) 0.4127(7) 0.048(2) Uani 1 1 d . . . . .
C26 C 1.0110(8) 0.8996(6) 0.5094(7) 0.048(2) Uani 1 1 d . . . . .
H26A H 1.018227 0.832341 0.516686 0.058 Uiso 1 1 calc R U . . .
C27 C 0.9224(10) 1.0066(9) 0.4040(9) 0.0709(16) Uani 1 1 d . . . . .
C28 C 0.9115(16) 0.2598(10) 0.9791(9) 0.093(4) Uani 1 1 d . . . . .
C29 C 0.9570(10) 0.3848(7) 0.9886(6) 0.060(3) Uani 1 1 d . . . . .
C30 C 1.0618(11) 0.4399(10) 0.9635(8) 0.0815(16) Uani 1 1 d . . . . .
H30A H 1.104380 0.400594 0.940396 0.098 Uiso 1 1 calc R U . . .
C31 C 0.8973(11) 0.4469(10) 1.0270(8) 0.0815(16) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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_566 . ?
O2W Co1 O1W 86.3(3) 2_566 2_566 ?
O2W Co1 O1W 93.7(3) . 2_566 ?
O2W Co1 O1W 93.7(3) 2_566 . ?
O2W Co1 O1W 86.3(3) . . ?
O1W Co1 O1W 180.0 2_566 . ?
O2W Co1 O1 89.8(2) 2_566 2_566 ?
O2W Co1 O1 90.2(2) . 2_566 ?
O1W Co1 O1 93.7(2) 2_566 2_566 ?
O1W Co1 O1 86.3(2) . 2_566 ?
O2W Co1 O1 90.2(2) 2_566 . ?
O2W Co1 O1 89.8(2) . . ?
O1W Co1 O1 86.3(2) 2_566 . ?
O1W Co1 O1 93.7(2) . . ?
O1 Co1 O1 180.0 2_566 . ?
C2 N1 C3 109.5(6) . . ?
C2 N1 C1 123.9(6) . . ?
C3 N1 C1 126.3(6) . . ?
C2 N2 C4 108.3(6) . . ?
C2 N2 C5 123.2(6) . . ?
C4 N2 C5 128.5(6) . . ?
C5 N3 C9 117.7(6) . . ?
C10 N4 C11 107.9(6) . . ?
C10 N4 C9 124.7(6) . . ?
C11 N4 C9 127.4(6) . . ?
C10 N5 C12 109.7(6) . . ?
C10 N5 C13 124.7(6) . . ?
C12 N5 C13 125.5(7) . . ?
C20 O1 Co1 127.3(4) . . ?
C23 O3 H3B 109.5 . . ?
C27 O6 H6B 109.5 . . ?
C31 O9 H9A 109.5 . . ?
N1 C1 C17 114.1(6) . 2_666 ?
N1 C1 H1A 108.7 . . ?
C17 C1 H1A 108.7 2_666 . ?
N1 C1 H1B 108.7 . . ?
C17 C1 H1B 108.7 2_666 . ?
H1A C1 H1B 107.6 . . ?
N1 C2 N2 109.2(7) . . ?
N1 C2 H2A 125.4 . . ?
N2 C2 H2A 125.4 . . ?
C4 C3 N1 106.2(7) . . ?
C4 C3 H3A 126.9 . . ?
N1 C3 H3A 126.9 . . ?
C3 C4 N2 106.8(7) . . ?
C3 C4 H4A 126.6 . . ?
N2 C4 H4A 126.6 . . ?
N3 C5 C6 124.0(7) . . ?
N3 C5 N2 113.7(6) . . ?
C6 C5 N2 122.2(7) . . ?
C7 C6 C5 117.1(7) . . ?
C7 C6 H6A 121.5 . . ?
C5 C6 H6A 121.5 . . ?
C6 C7 C8 120.7(7) . . ?
C6 C7 H7A 119.6 . . ?
C8 C7 H7A 119.6 . . ?
C9 C8 C7 115.6(7) . . ?
C9 C8 H8A 122.2 . . ?
C7 C8 H8A 122.2 . . ?
N3 C9 C8 124.8(7) . . ?
N3 C9 N4 113.3(6) . . ?
C8 C9 N4 121.9(7) . . ?
N5 C10 N4 108.6(6) . . ?
N5 C10 H10A 125.7 . . ?
N4 C10 H10A 125.7 . . ?
C12 C11 N4 107.7(7) . . ?
C12 C11 H11A 126.1 . . ?
N4 C11 H11A 126.1 . . ?
C11 C12 N5 105.9(7) . . ?
C11 C12 H12A 127.0 . . ?
N5 C12 H12A 127.0 . . ?
N5 C13 C14 110.8(6) . . ?
N5 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 C19 118.4(7) . . ?
C15 C14 C13 121.2(6) . . ?
C19 C14 C13 120.2(7) . . ?
C14 C15 C16 120.8(6) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
C17 C16 C15 120.7(7) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C18 C17 C16 118.2(7) . . ?
C18 C17 C1 124.0(6) . 2_666 ?
C16 C17 C1 117.7(6) . 2_666 ?
C17 C18 C19 120.9(7) . . ?
C17 C18 H18A 119.5 . . ?
C19 C18 H18A 119.5 . . ?
C18 C19 C14 120.9(7) . . ?
C18 C19 H19A 119.6 . . ?
C14 C19 H19A 119.6 . . ?
O2 C20 O1 125.3(6) . . ?
O2 C20 C21 119.0(6) . . ?
O1 C20 C21 115.6(6) . . ?
C22 C21 C23 119.2(6) . 2_666 ?
C22 C21 C20 119.1(6) . . ?
C23 C21 C20 121.6(6) 2_666 . ?
C21 C22 C23 121.3(6) . . ?
C21 C22 H22A 119.4 . . ?
C23 C22 H22A 119.4 . . ?
O3 C23 C22 117.1(6) . . ?
O3 C23 C21 123.3(5) . 2_666 ?
C22 C23 C21 119.5(6) . 2_666 ?
O5 C24 O4 120.5(10) . . ?
O5 C24 C25 119.2(10) . . ?
O4 C24 C25 120.2(9) . . ?
C27 C25 C26 118.4(8) . . ?
C27 C25 C24 122.2(9) . . ?
C26 C25 C24 119.4(8) . . ?
C25 C26 C27 121.1(7) . 2_776 ?
C25 C26 H26A 119.4 . . ?
C27 C26 H26A 119.4 2_776 . ?
C25 C27 O6 118.7(9) . . ?
C25 C27 C26 120.5(9) . 2_776 ?
O6 C27 C26 120.8(8) . 2_776 ?
O7 C28 O8 123.6(12) . . ?
O7 C28 C29 121.8(15) . . ?
O8 C28 C29 114.5(13) . . ?
C30 C29 C31 119.4(9) . . ?
C30 C29 C28 119.8(11) . . ?
C31 C29 C28 120.7(12) . . ?
C31 C30 C29 119.3(11) 2_767 . ?
C31 C30 H30A 120.3 2_767 . ?
C29 C30 H30A 120.3 . . ?
O9 C31 C30 114.6(11) . 2_767 ?
O9 C31 C29 124.1(11) . . ?
C30 C31 C29 121.3(11) 2_767 . ?
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 2.054(6) 2_566 ?
Co1 O2W 2.054(6) . ?
Co1 O1W 2.042(5) 2_566 ?
Co1 O1W 2.042(5) . ?
Co1 O1 2.063(5) 2_566 ?
Co1 O1 2.063(5) . ?
N1 C2 1.305(9) . ?
N1 C3 1.410(10) . ?
N1 C1 1.473(8) . ?
N2 C2 1.344(8) . ?
N2 C4 1.403(10) . ?
N2 C5 1.413(9) . ?
N3 C5 1.311(9) . ?
N3 C9 1.346(9) . ?
N4 C10 1.347(8) . ?
N4 C11 1.399(9) . ?
N4 C9 1.413(9) . ?
N5 C10 1.322(9) . ?
N5 C12 1.401(9) . ?
N5 C13 1.481(9) . ?
O1 C20 1.286(8) . ?
O2 C20 1.239(8) . ?
O3 C23 1.378(8) . ?
O3 H3B 0.8200 . ?
O4 C24 1.341(11) . ?
O5 C24 1.242(11) . ?
O6 C27 1.410(12) . ?
O6 H6B 0.8200 . ?
O7 C28 1.189(16) . ?
O8 C28 1.318(17) . ?
O9 C31 1.377(13) . ?
O9 H9A 0.8200 . ?
C1 C17 1.504(10) 2_666 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9300 . ?
C3 C4 1.361(11) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
C5 C6 1.394(9) . ?
C6 C7 1.383(10) . ?
C6 H6A 0.9300 . ?
C7 C8 1.415(11) . ?
C7 H7A 0.9300 . ?
C8 C9 1.376(9) . ?
C8 H8A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.357(11) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.499(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.373(10) . ?
C14 C19 1.397(10) . ?
C15 C16 1.401(10) . ?
C15 H15A 0.9300 . ?
C16 C17 1.398(9) . ?
C16 H16A 0.9300 . ?
C17 C18 1.377(10) . ?
C18 C19 1.393(11) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C21 1.491(8) . ?
C21 C22 1.376(9) . ?
C21 C23 1.413(9) 2_666 ?
C22 C23 1.395(8) . ?
C22 H22A 0.9300 . ?
C24 C25 1.433(12) . ?
C25 C27 1.401(12) . ?
C25 C26 1.391(12) . ?
C26 C27 1.398(13) 2_776 ?
C26 H26A 0.9300 . ?
C28 C29 1.515(13) . ?
C29 C30 1.376(14) . ?
C29 C31 1.410(14) . ?
C30 C31 1.370(15) 2_767 ?
C30 H30A 0.9300 . ?
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
C2 N1 C1 C17 -94.8(8) . . . 2_666 ?
C3 N1 C1 C17 78.3(10) . . . 2_666 ?
C3 N1 C2 N2 2.4(9) . . . . ?
C1 N1 C2 N2 176.5(6) . . . . ?
C4 N2 C2 N1 -1.7(9) . . . . ?
C5 N2 C2 N1 179.2(6) . . . . ?
C2 N1 C3 C4 -2.1(10) . . . . ?
C1 N1 C3 C4 -176.1(8) . . . . ?
N1 C3 C4 N2 1.0(11) . . . . ?
C2 N2 C4 C3 0.4(10) . . . . ?
C5 N2 C4 C3 179.3(8) . . . . ?
C9 N3 C5 C6 -1.2(11) . . . . ?
C9 N3 C5 N2 -178.5(6) . . . . ?
C2 N2 C5 N3 5.3(10) . . . . ?
C4 N2 C5 N3 -173.5(8) . . . . ?
C2 N2 C5 C6 -172.1(7) . . . . ?
C4 N2 C5 C6 9.1(12) . . . . ?
N3 C5 C6 C7 2.4(11) . . . . ?
N2 C5 C6 C7 179.5(7) . . . . ?
C5 C6 C7 C8 -2.8(11) . . . . ?
C6 C7 C8 C9 2.1(11) . . . . ?
C5 N3 C9 C8 0.4(11) . . . . ?
C5 N3 C9 N4 -179.5(6) . . . . ?
C7 C8 C9 N3 -0.9(11) . . . . ?
C7 C8 C9 N4 179.0(6) . . . . ?
C10 N4 C9 N3 -8.1(10) . . . . ?
C11 N4 C9 N3 174.3(7) . . . . ?
C10 N4 C9 C8 172.0(7) . . . . ?
C11 N4 C9 C8 -5.6(11) . . . . ?
C12 N5 C10 N4 2.5(8) . . . . ?
C13 N5 C10 N4 -173.9(6) . . . . ?
C11 N4 C10 N5 -2.8(8) . . . . ?
C9 N4 C10 N5 179.2(6) . . . . ?
C10 N4 C11 C12 2.0(8) . . . . ?
C9 N4 C11 C12 -180.0(7) . . . . ?
N4 C11 C12 N5 -0.5(9) . . . . ?
C10 N5 C12 C11 -1.2(9) . . . . ?
C13 N5 C12 C11 175.1(7) . . . . ?
C10 N5 C13 C14 71.2(9) . . . . ?
C12 N5 C13 C14 -104.6(8) . . . . ?
N5 C13 C14 C15 41.4(10) . . . . ?
N5 C13 C14 C19 -143.4(7) . . . . ?
C19 C14 C15 C16 -0.1(12) . . . . ?
C13 C14 C15 C16 175.1(7) . . . . ?
C14 C15 C16 C17 -2.6(11) . . . . ?
C15 C16 C17 C18 4.6(11) . . . . ?
C15 C16 C17 C1 -178.8(7) . . . 2_666 ?
C16 C17 C18 C19 -3.8(12) . . . . ?
C1 C17 C18 C19 179.8(8) 2_666 . . . ?
C17 C18 C19 C14 1.2(13) . . . . ?
C15 C14 C19 C18 0.8(12) . . . . ?
C13 C14 C19 C18 -174.5(8) . . . . ?
Co1 O1 C20 O2 5.7(11) . . . . ?
Co1 O1 C20 C21 -173.9(4) . . . . ?
O2 C20 C21 C22 -8.4(10) . . . . ?
O1 C20 C21 C22 171.2(6) . . . . ?
O2 C20 C21 C23 174.2(7) . . . 2_666 ?
O1 C20 C21 C23 -6.2(10) . . . 2_666 ?
C23 C21 C22 C23 -0.5(11) 2_666 . . . ?
C20 C21 C22 C23 -177.9(6) . . . . ?
C21 C22 C23 O3 178.2(6) . . . . ?
C21 C22 C23 C21 0.5(11) . . . 2_666 ?
O5 C24 C25 C27 -3.1(13) . . . . ?
O4 C24 C25 C27 179.7(8) . . . . ?
O5 C24 C25 C26 177.8(8) . . . . ?
O4 C24 C25 C26 0.6(12) . . . . ?
C27 C25 C26 C27 -1.1(13) . . . 2_776 ?
C24 C25 C26 C27 178.0(8) . . . 2_776 ?
C26 C25 C27 O6 -179.7(7) . . . . ?
C24 C25 C27 O6 1.2(13) . . . . ?
C26 C25 C27 C26 1.1(13) . . . 2_776 ?
C24 C25 C27 C26 -178.0(8) . . . 2_776 ?
O7 C28 C29 C30 -5.3(15) . . . . ?
O8 C28 C29 C30 177.8(9) . . . . ?
O7 C28 C29 C31 177.3(10) . . . . ?
O8 C28 C29 C31 0.4(14) . . . . ?
C31 C29 C30 C31 -2.2(16) . . . 2_767 ?
C28 C29 C30 C31 -179.6(9) . . . 2_767 ?
C30 C29 C31 O9 179.8(9) . . . . ?
C28 C29 C31 O9 -2.9(15) . . . . ?
C30 C29 C31 C30 2.3(17) . . . 2_767 ?
C28 C29 C31 C30 179.7(9) . . . 2_767 ?
