#------------------------------------------------------------------------------
#$Date: 2020-04-10 02:02:07 +0300 (Fri, 10 Apr 2020) $
#$Revision: 250566 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/46/4134658.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_4134658
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 H80 N10 O35 Zn'
_chemical_formula_weight         1590.73
_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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                94.837(9)
_cell_angle_beta                 112.155(9)
_cell_angle_gamma                112.422(9)
_cell_formula_units_Z            1
_cell_length_a                   11.4584(9)
_cell_length_b                   13.1978(14)
_cell_length_c                   14.2186(17)
_cell_measurement_reflns_used    5658
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      62.499
_cell_measurement_theta_min      3.482
_cell_volume                     1774.3(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 5.3127
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10651
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        62.499
_diffrn_reflns_theta_max         62.499
_diffrn_reflns_theta_min         3.482
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93427
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.197
_refine_diff_density_min         -1.548
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         5658
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1050P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2117
_refine_ls_wR_factor_ref         0.2162
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5190
_reflns_number_total             5658
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13473_si_022.cif
_cod_data_source_block           f
_cod_database_code               4134658
_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
Zn1 Zn 0.500000 0.500000 0.500000 0.0321(3) Uani 1 2 d S . P . .
O1 O 0.6824(3) 0.4879(2) 0.5123(2) 0.0162(7) Uani 1 1 d . . . . .
O1W O 0.5665(3) 0.5178(3) 0.6622(3) 0.0234(7) Uani 1 1 d . . . . .
O2 O 0.8164(3) 0.6671(2) 0.5206(2) 0.0168(7) Uani 1 1 d . . . . .
O2W O 0.4115(3) 0.3248(2) 0.4829(3) 0.0199(7) Uani 1 1 d . . . . .
O3 O 1.2123(3) 0.6549(2) 0.4636(2) 0.0126(6) Uani 1 1 d . . . . .
H3 H 1.270328 0.631717 0.466644 0.019 Uiso 1 1 calc R U . . .
O3W O 0.6724(6) 0.3775(4) 0.7519(5) 0.081(2) Uani 1 1 d G . . . .
O4 O 0.3532(4) 0.1572(3) 0.3254(3) 0.0326(9) Uani 1 1 d . . . . .
O4W O 0.2393(4) 0.2727(3) 0.1967(4) 0.0439(11) Uani 1 1 d G . . . .
H4WB H 0.279666 0.233702 0.225676 0.066 Uiso 1 1 d G U . . .
H4WA H 0.157196 0.246952 0.193364 0.066 Uiso 1 1 d G U . . .
O5 O 0.2910(4) -0.0118(3) 0.2266(3) 0.0323(9) Uani 1 1 d . . . . .
O5W O 0.9424(5) 0.1849(5) 0.1096(3) 0.0573(13) Uani 1 1 d G . . . .
H5WB H 0.921323 0.225690 0.069386 0.086 Uiso 1 1 d G U . . .
H5WA H 0.917942 0.119776 0.072458 0.086 Uiso 1 1 d G U . . .
O6W O 0.9392(3) 0.1617(3) 0.3011(3) 0.0228(7) Uani 1 1 d G . . . .
H6WB H 1.006587 0.222097 0.347200 0.034 Uiso 1 1 d G U . . .
H6WA H 0.939056 0.163617 0.241440 0.034 Uiso 1 1 d G U . . .
O6 O 0.6417(4) 0.1561(3) 0.6943(3) 0.0308(8) Uani 1 1 d . . . . .
H6 H 0.682488 0.131201 0.739935 0.046 Uiso 1 1 calc R U . . .
O7 O 0.5909(7) 0.2846(5) -0.0935(5) 0.0258(7) Uani 0.5 1 d D . P A 1
O7A O 0.3176(7) 0.2123(5) 0.0165(5) 0.0258(7) Uani 0.5 1 d D . P B 2
O7WA O 0.8865(9) 0.5018(7) 0.9396(6) 0.0403(19) Uani 0.5 1 d . . P C 2
O8 O 0.4170(8) 0.1996(6) -0.0472(7) 0.0258(7) Uani 0.5 1 d D U P A 1
O8A O 0.4587(8) 0.2068(7) -0.0506(7) 0.0258(7) Uani 0.5 1 d D U P B 2
O8WA O 0.1562(14) 0.0029(10) 0.0361(11) 0.033(3) Uani 0.5 1 d . U P . .
O8WB O 0.1306(16) 0.0346(11) 0.0229(10) 0.034(3) Uani 0.5 1 d . U P D 2
O9 O 0.3148(7) 0.3020(6) 0.0182(5) 0.0258(7) Uani 0.5 1 d . . P A 1
H9A H 0.278356 0.324400 0.049470 0.039 Uiso 0.5 1 calc R U P A 1
O9A O 0.3006(7) 0.3929(6) 0.0676(5) 0.0258(7) Uani 0.5 1 d . . P B 2
O9WA O 0.8548(8) 0.2891(6) -0.0261(5) 0.0480(16) Uani 0.67 1 d . U P E 1
O9WB O 0.7502(13) 0.2806(9) -0.0426(8) 0.028(2) Uani 0.33 1 d . U P F 2
N1 N 0.5977(4) 0.1921(3) 0.2408(3) 0.0160(8) Uani 1 1 d . . . . .
N2 N 0.6517(4) 0.0590(3) 0.2877(3) 0.0124(7) Uani 1 1 d . . . . .
N3 N 0.7842(4) 0.0607(3) 0.4567(3) 0.0128(7) Uani 1 1 d . . . . .
N4 N 0.9126(4) 0.0776(3) 0.6316(3) 0.0135(7) Uani 1 1 d . . . . .
N5 N 0.9847(4) 0.2137(3) 0.7651(3) 0.0173(8) Uani 1 1 d . . . . .
C1 C 0.5838(5) 0.2983(4) 0.2489(4) 0.0186(9) Uani 1 1 d . . . . .
H1A H 0.588964 0.321673 0.317484 0.022 Uiso 1 1 calc R U . . .
H1B H 0.491672 0.283951 0.195977 0.022 Uiso 1 1 calc R U . . .
C2 C 0.6575(4) 0.1589(4) 0.3232(3) 0.0140(9) Uani 1 1 d . . . . .
H2A H 0.696712 0.198000 0.393485 0.017 Uiso 1 1 calc R U . . .
C3 C 0.5524(5) 0.1119(4) 0.1491(4) 0.0211(10) Uani 1 1 d . . . . .
H3B H 0.507503 0.115131 0.080454 0.025 Uiso 1 1 calc R U . . .
C4 C 0.5859(5) 0.0285(4) 0.1786(3) 0.0202(10) Uani 1 1 d . . . . .
H4A H 0.568281 -0.036968 0.134239 0.024 Uiso 1 1 calc R U . . .
C5 C 0.7112(4) 0.0007(4) 0.3559(3) 0.0127(9) Uani 1 1 d . . . . .
C6 C 0.6924(5) -0.1068(4) 0.3189(4) 0.0181(9) Uani 1 1 d . . . . .
H6A H 0.639676 -0.145342 0.247712 0.022 Uiso 1 1 calc R U . . .
C7 C 0.7560(5) -0.1549(4) 0.3929(4) 0.0182(9) Uani 1 1 d . . . . .
H7A H 0.746220 -0.227450 0.371534 0.022 Uiso 1 1 calc R U . . .
C8 C 0.8338(4) -0.0954(4) 0.4983(3) 0.0160(9) Uani 1 1 d . . . . .
H8A H 0.878822 -0.125320 0.548986 0.019 Uiso 1 1 calc R U . . .
C9 C 0.8410(4) 0.0104(4) 0.5241(3) 0.0122(8) Uani 1 1 d . . . . .
C10 C 0.9091(4) 0.1748(4) 0.6616(3) 0.0147(9) Uani 1 1 d . . . . .
H10A H 0.861905 0.208970 0.617570 0.018 Uiso 1 1 calc R U . . .
C11 C 0.9937(5) 0.0543(4) 0.7195(3) 0.0176(9) Uani 1 1 d . . . . .
H11A H 1.013359 -0.007869 0.720660 0.021 Uiso 1 1 calc R U . . .
C12 C 1.0384(5) 0.1399(4) 0.8032(4) 0.0202(10) Uani 1 1 d . . . . .
H12A H 1.094594 0.147798 0.873206 0.024 Uiso 1 1 calc R U . . .
C13 C 1.0177(5) 0.3259(4) 0.8256(4) 0.0198(10) Uani 1 1 d . . . . .
H13A H 1.062258 0.332297 0.900385 0.024 Uiso 1 1 calc R U . . .
H13B H 0.931063 0.332233 0.809462 0.024 Uiso 1 1 calc R U . . .
C14 C 1.1145(5) 0.4211(4) 0.7994(3) 0.0164(9) Uani 1 1 d . . . . .
C15 C 1.2175(5) 0.4112(4) 0.7748(3) 0.0166(9) Uani 1 1 d . . . . .
H15A H 1.223003 0.342589 0.769883 0.020 Uiso 1 1 calc R U . . .
C16 C 1.3111(5) 0.5016(4) 0.7576(3) 0.0166(9) Uani 1 1 d . . . . .
H16A H 1.378535 0.493420 0.740761 0.020 Uiso 1 1 calc R U . . .
C17 C 1.3045(5) 0.6056(4) 0.7654(3) 0.0157(9) Uani 1 1 d . . . . .
C18 C 1.2005(5) 0.6147(4) 0.7866(4) 0.0208(10) Uani 1 1 d . . . . .
H18A H 1.193630 0.682781 0.789644 0.025 Uiso 1 1 calc R U . . .
C19 C 1.1054(5) 0.5233(4) 0.8034(4) 0.0212(10) Uani 1 1 d . . . . .
H19A H 1.035610 0.530770 0.817423 0.025 Uiso 1 1 calc R U . . .
C20 C 0.7930(4) 0.5658(3) 0.5149(3) 0.0112(8) Uani 1 1 d . . . . .
C21 C 0.9005(4) 0.5311(3) 0.5094(3) 0.0097(8) Uani 1 1 d . . . . .
C22 C 1.0093(4) 0.6060(3) 0.4916(3) 0.0094(8) Uani 1 1 d . . . . .
H22A H 1.015484 0.677475 0.486307 0.011 Uiso 1 1 calc R U . . .
C23 C 1.1083(4) 0.5766(3) 0.4817(3) 0.0102(8) Uani 1 1 d . . . . .
C24 C 0.3521(5) 0.0612(4) 0.3144(4) 0.0294(12) Uani 1 1 d . . . . .
C25 C 0.4288(5) 0.0301(4) 0.4102(4) 0.0254(11) Uani 1 1 d . . . . .
C26 C 0.5024(5) 0.1061(4) 0.5102(4) 0.0274(12) Uani 1 1 d . . . . .
H26A H 0.504904 0.177689 0.517495 0.033 Uiso 1 1 calc R U . . .
C27 C 0.5718(5) 0.0773(4) 0.5988(4) 0.0272(12) Uani 1 1 d . . . . .
C28 C 0.5075(8) 0.2866(6) -0.0577(6) 0.0174(8) Uani 0.5 1 d D . P A 1
C28A C 0.4078(8) 0.2601(6) -0.0152(6) 0.0174(8) Uani 0.5 1 d D . P B 2
C29 C 0.5108(13) 0.4013(8) -0.0310(7) 0.0174(8) Uani 0.5 1 d D U P A 1
C29A C 0.4642(12) 0.3842(6) -0.0131(7) 0.0174(8) Uani 0.5 1 d D U P B 2
C30 C 0.4135(12) 0.3943(9) 0.0062(8) 0.0174(8) Uani 0.5 1 d . U P A 1
C30A C 0.3995(10) 0.4301(12) 0.0262(7) 0.0174(8) Uani 0.5 1 d . U P B 2
C31 C 0.4007(11) 0.4916(13) 0.0367(7) 0.0174(8) Uani 0.5 1 d . U P A 1
H31B H 0.334095 0.486229 0.060828 0.021 Uiso 0.5 1 calc R U P A 1
C31A C 0.4356(12) 0.5485(12) 0.0398(7) 0.0174(8) Uani 0.5 1 d . U P B 2
H31A H 0.390801 0.579578 0.066957 0.021 Uiso 0.5 1 calc R U P B 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'
Zn Zn -1.5491 0.6778 '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 Zn1 O2W 180.0 . 2_666 ?
O2W Zn1 O1W 93.84(13) . 2_666 ?
O2W Zn1 O1W 86.16(13) 2_666 2_666 ?
O2W Zn1 O1W 86.16(13) . . ?
O2W Zn1 O1W 93.84(13) 2_666 . ?
O1W Zn1 O1W 180.0(2) 2_666 . ?
O2W Zn1 O1 86.36(11) . . ?
O2W Zn1 O1 93.64(11) 2_666 . ?
O1W Zn1 O1 89.70(12) 2_666 . ?
O1W Zn1 O1 90.30(12) . . ?
O2W Zn1 O1 93.64(11) . 2_666 ?
O2W Zn1 O1 86.36(11) 2_666 2_666 ?
O1W Zn1 O1 90.30(12) 2_666 2_666 ?
O1W Zn1 O1 89.70(12) . 2_666 ?
O1 Zn1 O1 180.0 . 2_666 ?
C20 O1 Zn1 127.2(3) . . ?
C23 O3 H3 109.5 . . ?
H4WB O4W H4WA 109.4 . . ?
H5WB O5W H5WA 109.5 . . ?
H6WB O6W H6WA 109.5 . . ?
C27 O6 H6 109.5 . . ?
C30 O9 H9A 109.5 . . ?
C2 N1 C3 109.3(4) . . ?
C2 N1 C1 123.6(4) . . ?
C3 N1 C1 127.1(4) . . ?
C2 N2 C4 109.0(4) . . ?
C2 N2 C5 122.8(4) . . ?
C4 N2 C5 128.2(4) . . ?
C9 N3 C5 115.9(4) . . ?
C10 N4 C11 109.3(4) . . ?
C10 N4 C9 123.5(4) . . ?
C11 N4 C9 127.3(4) . . ?
C10 N5 C12 109.5(4) . . ?
C10 N5 C13 123.4(4) . . ?
C12 N5 C13 126.7(4) . . ?
N1 C1 C17 113.5(4) . 2_766 ?
N1 C1 H1A 108.9 . . ?
C17 C1 H1A 108.9 2_766 . ?
N1 C1 H1B 108.9 . . ?
C17 C1 H1B 108.9 2_766 . ?
H1A C1 H1B 107.7 . . ?
N1 C2 N2 108.0(4) . . ?
N1 C2 H2A 126.0 . . ?
N2 C2 H2A 126.0 . . ?
C4 C3 N1 106.9(4) . . ?
C4 C3 H3B 126.5 . . ?
N1 C3 H3B 126.5 . . ?
C3 C4 N2 106.8(4) . . ?
C3 C4 H4A 126.6 . . ?
N2 C4 H4A 126.6 . . ?
N3 C5 C6 125.0(4) . . ?
N3 C5 N2 113.1(4) . . ?
C6 C5 N2 121.9(4) . . ?
C5 C6 C7 116.7(4) . . ?
C5 C6 H6A 121.6 . . ?
C7 C6 H6A 121.6 . . ?
C8 C7 C6 120.3(4) . . ?
C8 C7 H7A 119.8 . . ?
C6 C7 H7A 119.8 . . ?
C9 C8 C7 116.5(4) . . ?
C9 C8 H8A 121.8 . . ?
C7 C8 H8A 121.8 . . ?
N3 C9 C8 125.6(4) . . ?
N3 C9 N4 113.0(4) . . ?
C8 C9 N4 121.5(4) . . ?
N5 C10 N4 107.7(4) . . ?
N5 C10 H10A 126.1 . . ?
N4 C10 H10A 126.1 . . ?
C12 C11 N4 106.4(4) . . ?
C12 C11 H11A 126.8 . . ?
N4 C11 H11A 126.8 . . ?
C11 C12 N5 107.1(4) . . ?
C11 C12 H12A 126.4 . . ?
N5 C12 H12A 126.4 . . ?
N5 C13 C14 111.0(4) . . ?
N5 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
N5 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C19 C14 C15 118.6(4) . . ?
C19 C14 C13 119.6(4) . . ?
C15 C14 C13 121.8(4) . . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C18 C17 C16 119.1(4) . . ?
C18 C17 C1 124.6(4) . 2_766 ?
C16 C17 C1 116.4(4) . 2_766 ?
C17 C18 C19 120.9(4) . . ?
C17 C18 H18A 119.5 . . ?
C19 C18 H18A 119.5 . . ?
C14 C19 C18 120.2(4) . . ?
C14 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
O2 C20 O1 125.0(4) . . ?
O2 C20 C21 118.4(4) . . ?
O1 C20 C21 116.6(4) . . ?
C22 C21 C23 119.3(4) . 2_766 ?
C22 C21 C20 119.0(4) . . ?
C23 C21 C20 121.7(4) 2_766 . ?
C23 C22 C21 121.4(4) . . ?
C23 C22 H22A 119.3 . . ?
C21 C22 H22A 119.3 . . ?
O3 C23 C22 118.1(4) . . ?
O3 C23 C21 122.6(4) . 2_766 ?
C22 C23 C21 119.3(4) . 2_766 ?
O4 C24 O5 124.0(6) . . ?
O4 C24 C25 118.9(5) . . ?
O5 C24 C25 117.1(5) . . ?
C26 C25 C27 118.1(5) . 2_656 ?
C26 C25 C24 121.4(5) . . ?
C27 C25 C24 120.6(4) 2_656 . ?
C27 C26 C25 121.5(5) . . ?
C27 C26 H26A 119.2 . . ?
C25 C26 H26A 119.2 . . ?
O6 C27 C26 118.3(5) . . ?
O6 C27 C25 121.3(5) . 2_656 ?
C26 C27 C25 120.4(5) . 2_656 ?
O7 C28 O8 125.4(7) . . ?
O7 C28 C29 115.6(7) . . ?
O8 C28 C29 119.0(8) . . ?
O8A C28A O7A 121.5(7) . . ?
O8A C28A C29A 114.9(8) . . ?
O7A C28A C29A 123.6(8) . . ?
C30 C29 C31 119.6(8) . 2_665 ?
C30 C29 C28 111.1(11) . . ?
C31 C29 C28 129.3(11) 2_665 . ?
C30A C29A C31A 119.6(8) . 2_665 ?
C30A C29A C28A 108.2(11) . . ?
C31A C29A C28A 132.2(13) 2_665 . ?
C29 C30 O9 131.1(12) . . ?
C29 C30 C31 120.3(9) . . ?
O9 C30 C31 108.6(13) . . ?
C29A C30A O9A 136.7(12) . . ?
C29A C30A C31A 120.3(9) . . ?
O9A C30A C31A 102.8(12) . . ?
C30 C31 C29 120.2(9) . 2_665 ?
C30 C31 H31B 119.9 . . ?
C29 C31 H31B 119.9 2_665 . ?
C29A C31A C30A 120.1(9) 2_665 . ?
C29A C31A H31A 120.0 2_665 . ?
C30A C31A H31A 120.0 . . ?
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
Zn1 O2W 2.089(3) . ?
Zn1 O2W 2.089(3) 2_666 ?
Zn1 O1W 2.098(3) 2_666 ?
Zn1 O1W 2.098(3) . ?
Zn1 O1 2.100(3) . ?
Zn1 O1 2.100(3) 2_666 ?
O1 C20 1.276(5) . ?
O2 C20 1.248(5) . ?
O3 C23 1.377(5) . ?
O3 H3 0.8200 . ?
O4 C24 1.259(6) . ?
O4W H4WB 0.8498 . ?
O4W H4WA 0.8505 . ?
O5 C24 1.264(6) . ?
O5W H5WB 0.8497 . ?
O5W H5WA 0.8507 . ?
O6W H6WB 0.8497 . ?
O6W H6WA 0.8496 . ?
O6 C27 1.369(6) . ?
O6 H6 0.8200 . ?
O7 C28 1.248(7) . ?
O7A C28A 1.253(7) . ?
O8 C28 1.286(8) . ?
O8A C28A 1.250(8) . ?
O8WA O8WB 0.601(10) . ?
O9 C30 1.387(13) . ?
O9 H9A 0.8200 . ?
O9A C30A 1.413(13) . ?
N1 C2 1.320(6) . ?
N1 C3 1.388(6) . ?
N1 C1 1.469(6) . ?
N2 C2 1.339(6) . ?
N2 C4 1.384(6) . ?
N2 C5 1.424(5) . ?
N3 C9 1.323(6) . ?
N3 C5 1.333(6) . ?
N4 C10 1.339(6) . ?
N4 C11 1.388(6) . ?
N4 C9 1.437(5) . ?
N5 C10 1.323(6) . ?
N5 C12 1.383(6) . ?
N5 C13 1.479(6) . ?
C1 C17 1.514(6) 2_766 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9300 . ?
C3 C4 1.346(7) . ?
C3 H3B 0.9300 . ?
C4 H4A 0.9300 . ?
C5 C6 1.375(6) . ?
C6 C7 1.389(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.385(6) . ?
C7 H7A 0.9300 . ?
C8 C9 1.376(6) . ?
C8 H8A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.352(7) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.508(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C19 1.391(7) . ?
C14 C15 1.398(7) . ?
C15 C16 1.380(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.401(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.378(7) . ?
C18 C19 1.394(7) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C21 1.494(6) . ?
C21 C22 1.392(6) . ?
C21 C23 1.405(6) 2_766 ?
C22 C23 1.380(6) . ?
C22 H22A 0.9300 . ?
C24 C25 1.505(8) . ?
C25 C26 1.395(7) . ?
C25 C27 1.410(7) 2_656 ?
C26 C27 1.385(8) . ?
C26 H26A 0.9300 . ?
C28 C29 1.512(8) . ?
C28A C29A 1.507(8) . ?
C29 C30 1.380(15) . ?
C29 C31 1.421(14) 2_665 ?
C29A C30A 1.353(15) . ?
C29A C31A 1.363(15) 2_665 ?
C30 C31 1.399(15) . ?
C30A C31A 1.429(15) . ?
C31 H31B 0.9300 . ?
C31A H31A 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 99.0(5) . . . 2_766 ?
C3 N1 C1 C17 -81.0(5) . . . 2_766 ?
C3 N1 C2 N2 -0.3(5) . . . . ?
C1 N1 C2 N2 179.7(4) . . . . ?
C4 N2 C2 N1 0.1(5) . . . . ?
C5 N2 C2 N1 177.8(4) . . . . ?
C2 N1 C3 C4 0.4(5) . . . . ?
C1 N1 C3 C4 -179.6(4) . . . . ?
N1 C3 C4 N2 -0.3(5) . . . . ?
C2 N2 C4 C3 0.1(5) . . . . ?
C5 N2 C4 C3 -177.4(4) . . . . ?
C9 N3 C5 C6 -0.3(6) . . . . ?
C9 N3 C5 N2 179.4(3) . . . . ?
C2 N2 C5 N3 -6.2(6) . . . . ?
C4 N2 C5 N3 171.1(4) . . . . ?
C2 N2 C5 C6 173.5(4) . . . . ?
C4 N2 C5 C6 -9.3(7) . . . . ?
N3 C5 C6 C7 -0.6(7) . . . . ?
N2 C5 C6 C7 179.8(4) . . . . ?
C5 C6 C7 C8 0.0(7) . . . . ?
C6 C7 C8 C9 1.3(6) . . . . ?
C5 N3 C9 C8 1.8(6) . . . . ?
C5 N3 C9 N4 -177.4(3) . . . . ?
C7 C8 C9 N3 -2.4(7) . . . . ?
C7 C8 C9 N4 176.8(4) . . . . ?
C10 N4 C9 N3 7.0(6) . . . . ?
C11 N4 C9 N3 -173.5(4) . . . . ?
C10 N4 C9 C8 -172.3(4) . . . . ?
C11 N4 C9 C8 7.2(6) . . . . ?
C12 N5 C10 N4 -0.1(5) . . . . ?
C13 N5 C10 N4 173.3(4) . . . . ?
C11 N4 C10 N5 -0.1(5) . . . . ?
C9 N4 C10 N5 179.5(4) . . . . ?
C10 N4 C11 C12 0.2(5) . . . . ?
C9 N4 C11 C12 -179.4(4) . . . . ?
N4 C11 C12 N5 -0.3(5) . . . . ?
C10 N5 C12 C11 0.2(5) . . . . ?
C13 N5 C12 C11 -172.9(4) . . . . ?
C10 N5 C13 C14 -67.2(5) . . . . ?
C12 N5 C13 C14 105.1(5) . . . . ?
N5 C13 C14 C19 148.8(4) . . . . ?
N5 C13 C14 C15 -33.6(6) . . . . ?
C19 C14 C15 C16 1.8(6) . . . . ?
C13 C14 C15 C16 -175.8(4) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
C15 C16 C17 C18 -2.4(6) . . . . ?
C15 C16 C17 C1 176.8(4) . . . 2_766 ?
C16 C17 C18 C19 2.0(7) . . . . ?
C1 C17 C18 C19 -177.0(4) 2_766 . . . ?
C15 C14 C19 C18 -2.1(6) . . . . ?
C13 C14 C19 C18 175.6(4) . . . . ?
C17 C18 C19 C14 0.2(7) . . . . ?
Zn1 O1 C20 O2 7.3(6) . . . . ?
Zn1 O1 C20 C21 -172.0(3) . . . . ?
O2 C20 C21 C22 -11.5(6) . . . . ?
O1 C20 C21 C22 167.8(4) . . . . ?
O2 C20 C21 C23 170.6(4) . . . 2_766 ?
O1 C20 C21 C23 -10.1(6) . . . 2_766 ?
C23 C21 C22 C23 0.5(6) 2_766 . . . ?
C20 C21 C22 C23 -177.4(4) . . . . ?
C21 C22 C23 O3 179.6(3) . . . . ?
C21 C22 C23 C21 -0.5(6) . . . 2_766 ?
O4 C24 C25 C26 -1.0(7) . . . . ?
O5 C24 C25 C26 178.4(4) . . . . ?
O4 C24 C25 C27 179.1(4) . . . 2_656 ?
O5 C24 C25 C27 -1.6(6) . . . 2_656 ?
C27 C25 C26 C27 -0.8(7) 2_656 . . . ?
C24 C25 C26 C27 179.2(4) . . . . ?
C25 C26 C27 O6 -180.0(4) . . . . ?
C25 C26 C27 C25 0.8(8) . . . 2_656 ?
O7 C28 C29 C30 179.0(8) . . . . ?
O8 C28 C29 C30 2.3(12) . . . . ?
O7 C28 C29 C31 -2.8(13) . . . 2_665 ?
O8 C28 C29 C31 -179.6(9) . . . 2_665 ?
O8A C28A C29A C30A 179.7(8) . . . . ?
O7A C28A C29A C30A -0.9(12) . . . . ?
O8A C28A C29A C31A -2.2(14) . . . 2_665 ?
O7A C28A C29A C31A 177.2(9) . . . 2_665 ?
C31 C29 C30 O9 178.9(8) 2_665 . . . ?
C28 C29 C30 O9 -2.7(13) . . . . ?
C31 C29 C30 C31 0.9(14) 2_665 . . . ?
C28 C29 C30 C31 179.2(8) . . . . ?
C31A C29A C30A O9A -175.5(9) 2_665 . . . ?
C28A C29A C30A O9A 2.9(14) . . . . ?
C31A C29A C30A C31A 0.0(14) 2_665 . . . ?
C28A C29A C30A C31A 178.4(8) . . . . ?
C29 C30 C31 C29 -0.9(14) . . . 2_665 ?
O9 C30 C31 C29 -179.3(7) . . . 2_665 ?
C29A C30A C31A C29A 0.0(14) . . . 2_665 ?
O9A C30A C31A C29A 176.8(8) . . . 2_665 ?
