#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:10:30 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290157 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/80/7248052.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_7248052
loop_
_publ_author_name
'Guerrero-García, Pablo'
'Cepeda, Javier'
'Ortega-Muñoz, Mariano'
'García, Jose Angel'
'Navarro, Amparo'
'Choquesillo-Lazarte, Duane'
'Rojas, Sara'
'Diéguez, Antonio Rodríguez'
'Quesada-Moreno, María Mar'
'Vitórica-Yrezábal, Iñigo J.'
_publ_section_title
;
 Naphthalene-1,8-dicarboxylate based zinc coordination polymers: a
 photophysical study
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1268
_journal_page_last               1277
_journal_paper_doi               10.1039/D3CE01233F
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C16 H7 N10 O7 Zn2, 2(H2 O), C2 H8 N'
_chemical_formula_sum            'C18 H19 N11 O9 Zn2'
_chemical_formula_weight         664.18
_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_date             2023-11-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-05 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                110.770(2)
_cell_angle_beta                 92.200(2)
_cell_angle_gamma                91.272(2)
_cell_formula_units_Z            4
_cell_length_a                   8.7045(3)
_cell_length_b                   15.5177(5)
_cell_length_c                   18.7098(6)
_cell_measurement_reflns_used    4084
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      65.17
_cell_measurement_theta_min      3.05
_cell_volume                     2359.49(14)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2427
_diffrn_reflns_av_unetI/netI     0.1800
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43035
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         2.529
_exptl_absorpt_coefficient_mu    3.196
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1236 before and 0.1021 after correction.
The Ratio of minimum to maximum transmission is 0.7040.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_description       plank
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.847
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         8292
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1970
_refine_ls_R_factor_gt           0.1002
_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)+(0.1581P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2424
_refine_ls_wR_factor_ref         0.3087
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3868
_reflns_number_total             8292
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01233f2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 7248050--7248052.cif.'
_cod_database_code               7248052
_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   0.939
_shelx_estimated_absorpt_t_min   0.831
_olex2_refinement_description
;
1.a Riding coordinates:
 N5(H5A,H5B), O2W(H2WA,H2WB), O4W(H4WA,H4WB)
1.b Free rotating group:
 O1W(H1WA,H1WB), O3W(H3WA,H3WB)
1.c Rotating group:
 N10(H10A,H10B)
1.d Secondary CH2 refined with riding coordinates:
 N4C(H4CA,H4CB), N1C(H1CA,H1CB)
1.e Aromatic/amide H refined with riding coordinates:
 O5(H5), O10(H10), C3(H3), C9(H9), C24(H24), C18(H18), C23(H23), C4(H4),
 C8(H8), C19(H19)
1.f Idealised Me refined as rotating group:
 C6C(H6CA,H6CB,H6CC), C3C(H3CA,H3CB,H3CC), C5C(H5CA,H5CB,H5CC), C2C(H2CA,H2CB,
 H2CC)
;
_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
Zn1 Zn 0.4317(2) 0.29375(10) 0.75269(10) 0.0411(5) Uani 1 1 d . . . . .
Zn2 Zn 0.1150(2) 0.42278(10) 0.75422(10) 0.0415(5) Uani 1 1 d . . . . .
Zn4 Zn 0.4614(2) 0.94987(10) 0.84011(10) 0.0422(5) Uani 1 1 d . . . . .
Zn3 Zn 0.1219(2) 0.84291(10) 0.84219(10) 0.0424(5) Uani 1 1 d . . . . .
O11 O 0.2420(11) -0.0060(5) 0.2430(5) 0.044(2) Uani 1 1 d . . . . .
O12 O 0.1932(11) 0.2858(5) 0.2447(4) 0.045(2) Uani 1 1 d . . . . .
O8 O 0.4385(10) 0.8748(5) 0.7307(5) 0.044(2) Uani 1 1 d . . . . .
O9 O 0.4386(11) 0.7405(6) 0.7508(5) 0.044(2) Uani 1 1 d . . . . .
O14 O 0.1603(12) 0.8179(6) 0.3454(5) 0.050(2) Uani 1 1 d . . . . .
O5 O 0.2776(10) 0.3754(5) 0.8013(5) 0.042(2) Uani 1 1 d . . . . .
H5 H 0.280543 0.395556 0.855586 0.050 Uiso 1 1 calc R U . . .
O4 O 0.2916(11) 0.4576(6) 0.6450(5) 0.049(2) Uani 1 1 d . . . . .
O3 O 0.1106(11) 0.3536(6) 0.6439(5) 0.049(2) Uani 1 1 d . . . . .
O7 O 0.1164(12) 0.9712(6) 0.7485(5) 0.049(2) Uani 1 1 d . . . . .
O13 O 0.3202(11) 0.5429(6) 0.3456(5) 0.050(2) Uani 1 1 d . . . . .
O2 O 0.2338(11) 0.1622(6) 0.6450(5) 0.047(2) Uani 1 1 d . . . . .
O6 O 0.1209(10) 0.8209(5) 0.7307(5) 0.045(2) Uani 1 1 d . . . . .
O10 O 0.2995(11) 0.9161(6) 0.8921(5) 0.048(2) Uani 1 1 d . . . . .
H10 H 0.308320 0.937165 0.946423 0.058 Uiso 1 1 calc R U . . .
O1 O 0.4138(11) 0.2658(6) 0.6414(5) 0.048(2) Uani 1 1 d . . . . .
O1W O 0.2987(13) 0.4489(7) 0.9610(6) 0.061(3) Uani 1 1 d G . . . .
H1WA H 0.239420 0.430020 0.989230 0.091 Uiso 1 1 d G U . . .
H1WB H 0.391491 0.439790 0.975012 0.091 Uiso 1 1 d G U . . .
N14 N 0.3277(13) 0.0719(7) 0.1225(6) 0.041(3) Uani 1 1 d . . . . .
N20 N 0.2387(13) 0.6799(7) 0.3462(6) 0.041(3) Uani 1 1 d . . . . .
N17 N 0.2932(14) 0.6072(7) 0.1503(6) 0.041(3) Uani 1 1 d . . . . .
N16 N 0.1474(14) 0.5869(8) 0.1504(6) 0.046(3) Uani 1 1 d . . . . .
O3W O 0.4353(13) 0.6195(7) 0.9877(6) 0.060(3) Uani 1 1 d G . . . .
H3WA H 0.377796 0.582677 1.002063 0.090 Uiso 1 1 d G U . . .
H3WB H 0.436315 0.672015 1.025669 0.090 Uiso 1 1 d G U . . .
N3 N 0.1110(14) 0.6898(7) 0.8999(6) 0.048(3) Uani 1 1 d . . . . .
N13 N 0.2716(13) 0.0505(7) 0.0494(6) 0.040(3) Uani 1 1 d . . . . .
N2 N 0.1195(14) 0.7126(7) 0.8366(6) 0.048(3) Uani 1 1 d . . . . .
N11 N 0.0865(13) 0.1075(6) 0.1223(6) 0.043(3) Uani 1 1 d . . . . .
N6 N 0.4684(14) 1.0745(7) 0.8342(6) 0.048(3) Uani 1 1 d . . . . .
N18 N 0.3506(13) 0.6482(7) 0.2229(6) 0.044(3) Uani 1 1 d . . . . .
N12 N 0.1274(13) 0.0717(7) 0.0480(6) 0.042(3) Uani 1 1 d . . . . .
N19 N 0.2179(13) 0.1391(7) 0.2448(6) 0.047(3) Uani 1 1 d . . . . .
N15 N 0.1042(13) 0.6072(7) 0.2224(6) 0.045(3) Uani 1 1 d . . . . .
N5 N 0.1219(13) 0.6212(7) 0.7018(6) 0.048(3) Uani 1 1 d . . . . .
H5A H 0.176090 0.574976 0.674231 0.058 Uiso 1 1 d R U . . .
H5B H 0.131660 0.675266 0.696721 0.058 Uiso 1 1 d R U . . .
N7 N 0.4612(14) 1.1967(7) 0.8007(6) 0.047(3) Uani 1 1 d . . . . .
N10 N 0.4210(14) 1.0502(7) 0.7010(6) 0.047(3) Uani 1 1 d . . . . .
H10A H 0.410684 0.992173 0.697218 0.057 Uiso 1 1 d R U . . .
H10B H 0.335785 1.066857 0.683483 0.057 Uiso 1 1 d R U . . .
N4 N 0.1082(14) 0.6005(7) 0.8802(7) 0.050(3) Uani 1 1 d . . . . .
N1 N 0.1158(13) 0.5601(7) 0.8029(6) 0.044(3) Uani 1 1 d . . . . .
N9 N 0.5040(15) 1.1524(7) 0.8964(7) 0.055(3) Uani 1 1 d . . . . .
N4C N 0.5191(15) 0.6710(8) 0.8645(7) 0.059(3) Uani 1 1 d . . . . .
H4CA H 0.444206 0.664421 0.895032 0.070 Uiso 1 1 calc R U . . .
H4CB H 0.482042 0.706456 0.838564 0.070 Uiso 1 1 calc R U . . .
O2W O -0.0154(13) 0.6066(8) 1.0187(7) 0.076(3) Uani 1 1 d . . . . .
H2WA H 0.049151 0.608803 1.056050 0.114 Uiso 1 1 d R U . . .
H2WB H 0.042021 0.613443 0.983940 0.114 Uiso 1 1 d R U . . .
C25 C 0.1786(15) 0.8658(8) 0.6264(7) 0.039(3) Uani 1 1 d . . . . .
N8 N 0.5001(16) 1.2244(7) 0.8764(7) 0.062(3) Uani 1 1 d . . . . .
C17 C 0.3569(15) 0.7392(8) 0.6275(7) 0.039(3) Uani 1 1 d . . . . .
C13 C 0.2402(13) 0.0767(8) 0.2825(7) 0.040(3) Uani 1 1 d . . . . .
C15 C 0.2081(16) 0.1057(8) 0.1648(7) 0.039(3) Uani 1 1 d . . . . .
C10 C 0.2188(15) 0.3412(7) 0.5276(7) 0.035(3) Uani 1 1 d . . . . .
C3 C 0.2934(16) 0.0882(8) 0.4834(7) 0.041(3) Uani 1 1 d . . . . .
H3 H 0.314054 0.046571 0.509165 0.050 Uiso 1 1 calc R U . . .
C21 C 0.2537(15) 0.7514(7) 0.5076(7) 0.037(3) Uani 1 1 d . . . . .
C26 C 0.2633(15) 0.7857(7) 0.5878(7) 0.039(3) Uani 1 1 d . . . . .
C7 C 0.2066(16) 0.2689(8) 0.3664(7) 0.043(3) Uani 1 1 d . . . . .
C9 C 0.1955(15) 0.3934(8) 0.4821(7) 0.039(3) Uani 1 1 d . . . . .
H9 H 0.180629 0.457287 0.507728 0.046 Uiso 1 1 calc R U . . .
C2 C 0.2782(16) 0.1804(8) 0.5265(7) 0.043(3) Uani 1 1 d . . . . .
C5 C 0.2550(15) 0.1139(8) 0.3655(7) 0.038(3) Uani 1 1 d . . . . .
C30 C 0.2300(15) 0.6446(8) 0.2653(7) 0.036(3) Uani 1 1 d . . . . .
C20 C 0.3155(15) 0.6634(8) 0.4672(8) 0.042(3) Uani 1 1 d . . . . .
C24 C 0.1137(16) 0.9143(8) 0.5858(7) 0.044(3) Uani 1 1 d . . . . .
H24 H 0.063763 0.969630 0.612320 0.053 Uiso 1 1 calc R U . . .
C12 C 0.2073(16) 0.3906(8) 0.6112(8) 0.044(3) Uani 1 1 d . . . . .
C6 C 0.2349(15) 0.2080(8) 0.4067(7) 0.040(3) Uani 1 1 d . . . . .
C29 C 0.1893(16) 0.7719(8) 0.3828(8) 0.042(3) Uani 1 1 d . . . . .
C22 C 0.1871(14) 0.8030(8) 0.4660(7) 0.035(3) Uani 1 1 d . . . . .
C18 C 0.4136(15) 0.6547(8) 0.5862(8) 0.042(3) Uani 1 1 d . . . . .
H18 H 0.471852 0.622845 0.612219 0.051 Uiso 1 1 calc R U . . .
C23 C 0.1187(15) 0.8849(8) 0.5062(8) 0.044(3) Uani 1 1 d . . . . .
H23 H 0.075132 0.921098 0.479465 0.053 Uiso 1 1 calc R U . . .
C4 C 0.2797(15) 0.0538(8) 0.4039(7) 0.043(3) Uani 1 1 d . . . . .
H4 H 0.287221 -0.010294 0.376247 0.051 Uiso 1 1 calc R U . . .
C1 C 0.3077(18) 0.2013(8) 0.6138(9) 0.052(4) Uani 1 1 d . . . . .
C8 C 0.1916(16) 0.3629(8) 0.4051(8) 0.045(3) Uani 1 1 d . . . . .
H8 H 0.179062 0.404058 0.378127 0.054 Uiso 1 1 calc R U . . .
C19 C 0.3874(16) 0.6147(8) 0.5066(7) 0.045(3) Uani 1 1 d . . . . .
H19 H 0.419385 0.554001 0.479950 0.053 Uiso 1 1 calc R U . . .
C31 C 0.1214(16) 0.6298(8) 0.7762(8) 0.044(3) Uani 1 1 d . . . . .
C27 C 0.1290(12) 0.8927(9) 0.7082(8) 0.044(3) Uani 1 1 d . . . . .
C16 C 0.4244(12) 0.7833(8) 0.7105(8) 0.049(4) Uani 1 1 d . . . . .
C28 C 0.2917(16) 0.6215(8) 0.3835(8) 0.043(3) Uani 1 1 d . . . . .
C11 C 0.2465(15) 0.2439(8) 0.4886(7) 0.040(3) Uani 1 1 d . . . . .
N1C N 0.002(2) 0.8656(10) 1.1474(10) 0.092(5) Uani 1 1 d . . . . .
H1CA H 0.089996 0.863445 1.121858 0.111 Uiso 1 1 calc R U . . .
H1CB H -0.009681 0.924964 1.178529 0.111 Uiso 1 1 calc R U . . .
C32 C 0.4477(18) 1.1044(9) 0.7764(8) 0.051(4) Uani 1 1 d . . . . .
C6C C 0.550(2) 0.5801(9) 0.8093(9) 0.066(5) Uani 1 1 d . . . . .
H6CA H 0.465774 0.560178 0.769934 0.098 Uiso 1 1 calc R U . . .
H6CB H 0.557451 0.535779 0.835668 0.098 Uiso 1 1 calc R U . . .
H6CC H 0.646786 0.583322 0.785297 0.098 Uiso 1 1 calc R U . . .
O4W O 0.197(2) 0.8450(10) 1.0295(9) 0.128(6) Uani 1 1 d . . . . .
H4WA H 0.178141 0.813237 0.981224 0.191 Uiso 1 1 d R U . . .
H4WB H 0.278991 0.820857 1.041834 0.191 Uiso 1 1 d R U . . .
C3C C 0.013(4) 0.8103(14) 1.1896(11) 0.139(12) Uani 1 1 d . . . . .
H3CA H 0.035022 0.747645 1.156255 0.208 Uiso 1 1 calc R U . . .
H3CB H -0.084835 0.809306 1.213730 0.208 Uiso 1 1 calc R U . . .
H3CC H 0.095672 0.834242 1.229246 0.208 Uiso 1 1 calc R U . . .
C5C C 0.654(2) 0.7199(12) 0.9135(9) 0.075(5) Uani 1 1 d . . . . .
H5CA H 0.722144 0.743682 0.883726 0.112 Uiso 1 1 calc R U . . .
H5CB H 0.709433 0.677261 0.932164 0.112 Uiso 1 1 calc R U . . .
H5CC H 0.619439 0.771407 0.957094 0.112 Uiso 1 1 calc R U . . .
C2C C -0.132(3) 0.8328(16) 1.0921(14) 0.129(9) Uani 1 1 d . . . . .
H2CA H -0.096912 0.792809 1.042441 0.194 Uiso 1 1 calc R U . . .
H2CB H -0.182233 0.885836 1.086140 0.194 Uiso 1 1 calc R U . . .
H2CC H -0.204803 0.797998 1.111096 0.194 Uiso 1 1 calc R U . . .
C14 C 0.2041(14) 0.2362(8) 0.2838(7) 0.042(3) 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 0.0181 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
O5 Zn1 O1 109.9(4) . . ?
O5 Zn1 N18 113.6(4) . 2_666 ?
O5 Zn1 N7 110.9(4) . 1_545 ?
O1 Zn1 N18 100.4(4) . 2_666 ?
O1 Zn1 N7 123.6(4) . 1_545 ?
N7 Zn1 N18 97.2(4) 1_545 2_666 ?
O5 Zn2 O3 107.5(4) . . ?
O5 Zn2 N15 115.2(4) . 2_566 ?
O5 Zn2 N1 109.7(4) . . ?
O3 Zn2 N15 100.0(4) . 2_566 ?
O3 Zn2 N1 125.2(4) . . ?
N1 Zn2 N15 98.8(4) . 2_566 ?
O8 Zn4 N14 107.1(4) . 2_666 ?
O8 Zn4 N6 99.9(4) . . ?
O10 Zn4 O8 109.0(4) . . ?
O10 Zn4 N14 113.0(4) . 2_666 ?
O10 Zn4 N6 119.3(4) . . ?
N6 Zn4 N14 107.3(5) . 2_666 ?
O6 Zn3 N11 106.4(4) . 2_566 ?
O10 Zn3 O6 109.5(4) . . ?
O10 Zn3 N2 115.7(4) . . ?
O10 Zn3 N11 117.6(4) . 2_566 ?
N2 Zn3 O6 98.7(4) . . ?
N2 Zn3 N11 106.9(5) . 2_566 ?
C16 O8 Zn4 118.3(8) . . ?
Zn1 O5 Zn2 128.1(5) . . ?
Zn1 O5 H5 116.0 . . ?
Zn2 O5 H5 116.0 . . ?
C12 O3 Zn2 110.5(8) . . ?
C27 O6 Zn3 118.9(8) . . ?
Zn4 O10 H10 117.9 . . ?
Zn3 O10 Zn4 124.2(5) . . ?
Zn3 O10 H10 117.9 . . ?
C1 O1 Zn1 106.9(9) . . ?
H1WA O1W H1WB 104.5 . . ?
N13 N14 Zn4 128.5(8) . 2_666 ?
C15 N14 Zn4 127.3(9) . 2_666 ?
C15 N14 N13 104.1(11) . . ?
C30 N20 C29 116.8(10) . . ?
C28 N20 C30 117.5(10) . . ?
C28 N20 C29 125.7(10) . . ?
N16 N17 N18 109.8(10) . . ?
N17 N16 N15 110.2(11) . . ?
H3WA O3W H3WB 104.6 . . ?
N4 N3 N2 109.5(10) . . ?
N12 N13 N14 110.7(10) . . ?
N3 N2 Zn3 122.0(8) . . ?
N3 N2 C31 105.3(10) . . ?
C31 N2 Zn3 132.7(9) . . ?
N12 N11 Zn3 125.7(9) . 2_566 ?
C15 N11 Zn3 127.5(9) . 2_566 ?
C15 N11 N12 106.7(11) . . ?
N9 N6 Zn4 122.7(9) . . ?
C32 N6 Zn4 132.6(9) . . ?
C32 N6 N9 104.6(10) . . ?
N17 N18 Zn1 121.9(9) . 2_666 ?
N17 N18 C30 103.4(11) . . ?
C30 N18 Zn1 134.5(9) . 2_666 ?
N13 N12 N11 106.9(10) . . ?
C13 N19 C14 123.4(11) . . ?
C15 N19 C13 118.8(10) . . ?
C15 N19 C14 117.8(11) . . ?
N16 N15 Zn2 121.7(9) . 2_566 ?
C30 N15 Zn2 134.0(9) . 2_566 ?
C30 N15 N16 104.2(11) . . ?
H5A N5 H5B 120.0 . . ?
C31 N5 H5A 113.0 . . ?
C31 N5 H5B 111.4 . . ?
N8 N7 Zn1 118.7(8) . 1_565 ?
C32 N7 Zn1 135.8(10) . 1_565 ?
C32 N7 N8 105.5(11) . . ?
H10A N10 H10B 109.5 . . ?
C32 N10 H10A 109.1 . . ?
C32 N10 H10B 109.1 . . ?
N3 N4 N1 110.1(10) . . ?
N4 N1 Zn2 120.0(7) . . ?
C31 N1 Zn2 134.3(9) . . ?
C31 N1 N4 105.7(10) . . ?
N8 N9 N6 109.8(11) . . ?
H4CA N4C H4CB 107.6 . . ?
C6C N4C H4CA 108.6 . . ?
C6C N4C H4CB 108.6 . . ?
C6C N4C C5C 114.6(13) . . ?
C5C N4C H4CA 108.6 . . ?
C5C N4C H4CB 108.6 . . ?
H2WA O2W H2WB 104.5 . . ?
C26 C25 C27 124.6(11) . . ?
C24 C25 C26 119.8(12) . . ?
C24 C25 C27 114.7(11) . . ?
N9 N8 N7 108.8(10) . . ?
C26 C17 C16 125.2(10) . . ?
C18 C17 C26 118.9(12) . . ?
C18 C17 C16 115.0(11) . . ?
O11 C13 N19 117.7(11) . . ?
O11 C13 C5 124.9(11) . . ?
N19 C13 C5 117.4(10) . . ?
N14 C15 N19 122.8(12) . . ?
N11 C15 N14 111.6(11) . . ?
N11 C15 N19 125.5(13) . . ?
C9 C10 C12 115.8(9) . . ?
C9 C10 C11 116.8(11) . . ?
C11 C10 C12 127.4(11) . . ?
C2 C3 H3 118.6 . . ?
C2 C3 C4 122.8(12) . . ?
C4 C3 H3 118.6 . . ?
C26 C21 C20 119.2(11) . . ?
C26 C21 C22 121.2(10) . . ?
C22 C21 C20 119.6(11) . . ?
C25 C26 C17 123.3(11) . . ?
C21 C26 C25 117.7(12) . . ?
C21 C26 C17 119.0(11) . . ?
C6 C7 C14 120.9(10) . . ?
C8 C7 C6 121.2(11) . . ?
C8 C7 C14 117.7(11) . . ?
C10 C9 H9 116.7 . . ?
C8 C9 C10 126.5(11) . . ?
C8 C9 H9 116.7 . . ?
C3 C2 C1 112.4(11) . . ?
C3 C2 C11 119.3(12) . . ?
C11 C2 C1 128.3(10) . . ?
C6 C5 C13 121.3(11) . . ?
C4 C5 C13 118.4(11) . . ?
C4 C5 C6 120.2(11) . . ?
N18 C30 N20 122.9(12) . . ?
N15 C30 N20 124.8(11) . . ?
N15 C30 N18 112.3(11) . . ?
C21 C20 C28 120.0(11) . . ?
C19 C20 C21 120.4(12) . . ?
C19 C20 C28 119.4(11) . . ?
C25 C24 H24 119.2 . . ?
C25 C24 C23 121.7(12) . . ?
C23 C24 H24 119.2 . . ?
O4 C12 O3 124.5(13) . . ?
O4 C12 C10 120.2(13) . . ?
O3 C12 C10 115.2(11) . . ?
C7 C6 C11 119.4(11) . . ?
C5 C6 C7 119.6(11) . . ?
C5 C6 C11 121.0(11) . . ?
O14 C29 N20 119.5(12) . . ?
O14 C29 C22 125.1(11) . . ?
N20 C29 C22 115.3(11) . . ?
C21 C22 C29 121.6(11) . . ?
C23 C22 C21 118.5(11) . . ?
C23 C22 C29 119.9(12) . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.6(13) . . ?
C19 C18 H18 119.2 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.2(12) . . ?
C22 C23 H23 119.9 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(11) . . ?
C5 C4 H4 120.4 . . ?
O2 C1 O1 129.9(15) . . ?
O2 C1 C2 120.1(13) . . ?
O1 C1 C2 109.9(12) . . ?
C7 C8 H8 121.2 . . ?
C9 C8 C7 117.7(12) . . ?
C9 C8 H8 121.2 . . ?
C20 C19 C18 119.9(11) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
N5 C31 N2 124.7(11) . . ?
N1 C31 N2 109.4(12) . . ?
N1 C31 N5 125.9(11) . . ?
O7 C27 O6 125.3(13) . . ?
O7 C27 C25 122.3(12) . . ?
O6 C27 C25 111.9(10) . . ?
O8 C16 C17 110.4(11) . . ?
O9 C16 O8 126.9(13) . . ?
O9 C16 C17 121.8(11) . . ?
O13 C28 N20 119.0(12) . . ?
O13 C28 C20 124.9(12) . . ?
N20 C28 C20 116.1(10) . . ?
C2 C11 C10 124.5(11) . . ?
C2 C11 C6 117.4(11) . . ?
C6 C11 C10 118.1(11) . . ?
H1CA N1C H1CB 108.4 . . ?
C3C N1C H1CA 110.0 . . ?
C3C N1C H1CB 110.0 . . ?
C3C N1C C2C 109(2) . . ?
C2C N1C H1CA 110.0 . . ?
C2C N1C H1CB 110.0 . . ?
N6 C32 N7 111.1(12) . . ?
N6 C32 N10 125.9(12) . . ?
N7 C32 N10 123.0(13) . . ?
N4C C6C H6CA 109.5 . . ?
N4C C6C H6CB 109.5 . . ?
N4C C6C H6CC 109.5 . . ?
H6CA C6C H6CB 109.5 . . ?
H6CA C6C H6CC 109.5 . . ?
H6CB C6C H6CC 109.5 . . ?
H4WA O4W H4WB 104.5 . . ?
N1C C3C H3CA 109.5 . . ?
N1C C3C H3CB 109.5 . . ?
N1C C3C H3CC 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 109.5 . . ?
N4C C5C H5CA 109.5 . . ?
N4C C5C H5CB 109.5 . . ?
N4C C5C H5CC 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
N1C C2C H2CA 109.5 . . ?
N1C C2C H2CB 109.5 . . ?
N1C C2C H2CC 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
O12 C14 N19 117.9(11) . . ?
O12 C14 C7 125.0(11) . . ?
N19 C14 C7 117.1(11) . . ?
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 O5 1.894(8) . ?
Zn1 O1 1.970(9) . ?
Zn1 N18 2.044(12) 2_666 ?
Zn1 N7 2.024(11) 1_545 ?
Zn2 O5 1.931(8) . ?
Zn2 O3 1.958(9) . ?
Zn2 N15 2.054(12) 2_566 ?
Zn2 N1 1.998(10) . ?
Zn4 O8 1.963(9) . ?
Zn4 O10 1.908(9) . ?
Zn4 N14 2.017(11) 2_666 ?
Zn4 N6 1.975(10) . ?
Zn3 O6 1.990(9) . ?
Zn3 O10 1.901(9) . ?
Zn3 N2 1.987(10) . ?
Zn3 N11 2.029(11) 2_566 ?
O11 C13 1.234(14) . ?
O12 C14 1.239(14) . ?
O8 C16 1.336(14) . ?
O9 C16 1.172(15) . ?
O14 C29 1.189(14) . ?
O5 H5 0.9500 . ?
O4 C12 1.218(15) . ?
O3 C12 1.296(16) . ?
O7 C27 1.193(14) . ?
O13 C28 1.211(14) . ?
O2 C1 1.176(16) . ?
O6 C27 1.325(15) . ?
O10 H10 0.9500 . ?
O1 C1 1.296(17) . ?
O1W H1WA 0.8699 . ?
O1W H1WB 0.8697 . ?
N14 N13 1.356(14) . ?
N14 C15 1.334(16) . ?
N20 C30 1.414(15) . ?
N20 C29 1.431(16) . ?
N20 C28 1.401(15) . ?
N17 N16 1.301(15) . ?
N17 N18 1.348(14) . ?
N16 N15 1.342(14) . ?
O3W H3WA 0.8694 . ?
O3W H3WB 0.8701 . ?
N3 N2 1.356(14) . ?
N3 N4 1.300(14) . ?
N13 N12 1.307(14) . ?
N2 C31 1.378(16) . ?
N11 N12 1.367(14) . ?
N11 C15 1.306(16) . ?
N6 N9 1.368(15) . ?
N6 C32 1.327(17) . ?
N18 C30 1.351(16) . ?
N19 C13 1.399(15) . ?
N19 C15 1.398(16) . ?
N19 C14 1.433(15) . ?
N15 C30 1.325(16) . ?
N5 H5A 0.8801 . ?
N5 H5B 0.8799 . ?
N5 C31 1.350(16) . ?
N7 N8 1.354(16) . ?
N7 C32 1.341(16) . ?
N10 H10A 0.8802 . ?
N10 H10B 0.8802 . ?
N10 C32 1.370(17) . ?
N4 N1 1.362(15) . ?
N1 C31 1.344(16) . ?
N9 N8 1.299(15) . ?
N4C H4CA 0.9100 . ?
N4C H4CB 0.9100 . ?
N4C C6C 1.460(17) . ?
N4C C5C 1.48(2) . ?
O2W H2WA 0.8697 . ?
O2W H2WB 0.8696 . ?
C25 C26 1.433(17) . ?
C25 C24 1.362(17) . ?
C25 C27 1.521(18) . ?
C17 C26 1.447(17) . ?
C17 C18 1.378(17) . ?
C17 C16 1.545(18) . ?
C13 C5 1.451(17) . ?
C10 C9 1.380(16) . ?
C10 C12 1.486(17) . ?
C10 C11 1.455(15) . ?
C3 H3 0.9500 . ?
C3 C2 1.383(17) . ?
C3 C4 1.390(17) . ?
C21 C26 1.400(17) . ?
C21 C20 1.434(17) . ?
C21 C22 1.419(17) . ?
C7 C6 1.423(17) . ?
C7 C8 1.391(17) . ?
C7 C14 1.444(17) . ?
C9 H9 0.9500 . ?
C9 C8 1.347(17) . ?
C2 C1 1.56(2) . ?
C2 C11 1.429(17) . ?
C5 C6 1.406(17) . ?
C5 C4 1.379(17) . ?
C20 C19 1.374(17) . ?
C20 C28 1.470(18) . ?
C24 H24 0.9500 . ?
C24 C23 1.398(18) . ?
C6 C11 1.432(17) . ?
C29 C22 1.457(17) . ?
C22 C23 1.388(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.402(18) . ?
C23 H23 0.9500 . ?
C4 H4 0.9500 . ?
C8 H8 0.9500 . ?
C19 H19 0.9500 . ?
N1C H1CA 0.9100 . ?
N1C H1CB 0.9100 . ?
N1C C3C 1.36(2) . ?
N1C C2C 1.48(3) . ?
C6C H6CA 0.9800 . ?
C6C H6CB 0.9800 . ?
C6C H6CC 0.9800 . ?
O4W H4WA 0.8698 . ?
O4W H4WB 0.8705 . ?
C3C H3CA 0.9800 . ?
C3C H3CB 0.9800 . ?
C3C H3CC 0.9800 . ?
C5C H5CA 0.9800 . ?
C5C H5CB 0.9800 . ?
C5C H5CC 0.9800 . ?
C2C H2CA 0.9800 . ?
C2C H2CB 0.9800 . ?
C2C H2CC 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
Zn1 O1 C1 O2 -1.5(17) . . . . ?
Zn1 O1 C1 C2 175.8(8) . . . . ?
Zn1 N18 C30 N20 -5.6(18) 2_666 . . . ?
Zn1 N18 C30 N15 172.6(9) 2_666 . . . ?
Zn1 N7 N8 N9 176.1(10) 1_565 . . . ?
Zn1 N7 C32 N6 -174.5(10) 1_565 . . . ?
Zn1 N7 C32 N10 7(2) 1_565 . . . ?
Zn2 O3 C12 O4 1.7(15) . . . . ?
Zn2 O3 C12 C10 177.4(8) . . . . ?
Zn2 N15 C30 N20 -3.5(19) 2_566 . . . ?
Zn2 N15 C30 N18 178.4(8) 2_566 . . . ?
Zn2 N1 C31 N2 -179.7(10) . . . . ?
Zn2 N1 C31 N5 3(2) . . . . ?
Zn4 O8 C16 O9 -7.9(15) . . . . ?
Zn4 O8 C16 C17 161.9(8) . . . . ?
Zn4 N14 N13 N12 177.2(8) 2_666 . . . ?
Zn4 N14 C15 N11 -177.5(8) 2_666 . . . ?
Zn4 N14 C15 N19 5.7(16) 2_666 . . . ?
Zn4 N6 N9 N8 -180.0(10) . . . . ?
Zn4 N6 C32 N7 178.8(10) . . . . ?
Zn4 N6 C32 N10 -3(2) . . . . ?
Zn3 O6 C27 O7 -10.6(15) . . . . ?
Zn3 O6 C27 C25 161.5(8) . . . . ?
Zn3 N2 C31 N5 -2(2) . . . . ?
Zn3 N2 C31 N1 -179.0(10) . . . . ?
Zn3 N11 N12 N13 178.0(8) 2_566 . . . ?
Zn3 N11 C15 N14 -177.2(8) 2_566 . . . ?
Zn3 N11 C15 N19 -0.5(18) 2_566 . . . ?
O11 C13 C5 C6 -172.9(12) . . . . ?
O11 C13 C5 C4 3(2) . . . . ?
O14 C29 C22 C21 -166.5(13) . . . . ?
O14 C29 C22 C23 14(2) . . . . ?
O1 Zn1 O5 Zn2 3.3(7) . . . . ?
N14 N13 N12 N11 -0.5(12) . . . . ?
N20 C29 C22 C21 10.1(18) . . . . ?
N20 C29 C22 C23 -169.9(12) . . . . ?
N17 N16 N15 Zn2 -176.1(8) . . . 2_566 ?
N17 N16 N15 C30 2.8(13) . . . . ?
N17 N18 C30 N20 179.7(10) . . . . ?
N17 N18 C30 N15 -2.2(13) . . . . ?
N16 N17 N18 Zn1 -171.7(8) . . . 2_666 ?
N16 N17 N18 C30 4.0(13) . . . . ?
N16 N15 C30 N20 177.8(10) . . . . ?
N16 N15 C30 N18 -0.3(13) . . . . ?
N3 N2 C31 N5 176.7(13) . . . . ?
N3 N2 C31 N1 -0.6(15) . . . . ?
N3 N4 N1 Zn2 179.7(9) . . . . ?
N3 N4 N1 C31 -0.7(15) . . . . ?
N13 N14 C15 N11 -1.2(13) . . . . ?
N13 N14 C15 N19 -178.0(10) . . . . ?
N2 N3 N4 N1 0.4(15) . . . . ?
N6 N9 N8 N7 0.3(16) . . . . ?
N18 Zn1 O5 Zn2 114.9(6) 2_666 . . . ?
N18 N17 N16 N15 -4.4(14) . . . . ?
N12 N11 C15 N14 0.9(13) . . . . ?
N12 N11 C15 N19 177.6(10) . . . . ?
N19 C13 C5 C6 5.3(18) . . . . ?
N19 C13 C5 C4 -178.9(12) . . . . ?
N7 Zn1 O5 Zn2 -136.9(6) 1_545 . . . ?
N4 N3 N2 Zn3 178.7(9) . . . . ?
N4 N3 N2 C31 0.2(15) . . . . ?
N4 N1 C31 N2 0.8(15) . . . . ?
N4 N1 C31 N5 -176.4(13) . . . . ?
N9 N6 C32 N7 -3.1(17) . . . . ?
N9 N6 C32 N10 174.9(14) . . . . ?
C25 C24 C23 C22 2(2) . . . . ?
N8 N7 C32 N6 3.3(17) . . . . ?
N8 N7 C32 N10 -174.8(14) . . . . ?
C17 C18 C19 C20 6(2) . . . . ?
C13 N19 C15 N14 -68.6(16) . . . . ?
C13 N19 C15 N11 115.0(14) . . . . ?
C13 N19 C14 O12 176.1(11) . . . . ?
C13 N19 C14 C7 -2.9(18) . . . . ?
C13 C5 C6 C7 -3(2) . . . . ?
C13 C5 C6 C11 178.7(12) . . . . ?
C13 C5 C4 C3 -179.7(12) . . . . ?
C15 N14 N13 N12 1.0(12) . . . . ?
C15 N11 N12 N13 -0.2(12) . . . . ?
C15 N19 C13 O11 -3.7(17) . . . . ?
C15 N19 C13 C5 178.0(11) . . . . ?
C15 N19 C14 O12 -4.1(17) . . . . ?
C15 N19 C14 C7 176.9(12) . . . . ?
C10 C9 C8 C7 3(2) . . . . ?
C3 C2 C1 O2 -57.4(17) . . . . ?
C3 C2 C1 O1 125.0(12) . . . . ?
C3 C2 C11 C10 176.1(13) . . . . ?
C3 C2 C11 C6 -1.2(19) . . . . ?
C21 C20 C19 C18 -6(2) . . . . ?
C21 C20 C28 O13 -169.2(13) . . . . ?
C21 C20 C28 N20 13.8(18) . . . . ?
C21 C22 C23 C24 -1.1(18) . . . . ?
C26 C25 C24 C23 4(2) . . . . ?
C26 C25 C27 O7 149.2(12) . . . . ?
C26 C25 C27 O6 -23.2(16) . . . . ?
C26 C17 C18 C19 2.3(19) . . . . ?
C26 C17 C16 O8 -24.3(16) . . . . ?
C26 C17 C16 O9 146.1(12) . . . . ?
C26 C21 C20 C19 -1.9(19) . . . . ?
C26 C21 C20 C28 173.3(12) . . . . ?
C26 C21 C22 C29 174.2(12) . . . . ?
C26 C21 C22 C23 -5.8(18) . . . . ?
C7 C6 C11 C10 3.9(19) . . . . ?
C7 C6 C11 C2 -178.7(13) . . . . ?
C9 C10 C12 O4 -58.8(17) . . . . ?
C9 C10 C12 O3 125.3(12) . . . . ?
C9 C10 C11 C2 177.7(13) . . . . ?
C9 C10 C11 C6 -5.1(19) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C5 C6 C11 C10 -177.8(12) . . . . ?
C5 C6 C11 C2 -0.4(19) . . . . ?
C30 N20 C29 O14 -8.4(19) . . . . ?
C30 N20 C29 C22 174.9(11) . . . . ?
C30 N20 C28 O13 -3.6(19) . . . . ?
C30 N20 C28 C20 173.5(11) . . . . ?
C20 C21 C26 C25 -169.8(12) . . . . ?
C20 C21 C26 C17 10.0(17) . . . . ?
C20 C21 C22 C29 -4.3(19) . . . . ?
C20 C21 C22 C23 175.7(12) . . . . ?
C24 C25 C26 C17 169.4(12) . . . . ?
C24 C25 C26 C21 -10.8(18) . . . . ?
C24 C25 C27 O7 -41.9(17) . . . . ?
C24 C25 C27 O6 145.7(11) . . . . ?
C12 C10 C9 C8 -176.0(13) . . . . ?
C12 C10 C11 C2 -5(2) . . . . ?
C12 C10 C11 C6 172.6(13) . . . . ?
C6 C7 C8 C9 -4(2) . . . . ?
C6 C7 C14 O12 -173.7(13) . . . . ?
C6 C7 C14 N19 5.2(19) . . . . ?
C6 C5 C4 C3 -4(2) . . . . ?
C29 N20 C30 N18 95.0(14) . . . . ?
C29 N20 C30 N15 -82.9(15) . . . . ?
C29 N20 C28 O13 175.0(12) . . . . ?
C29 N20 C28 C20 -7.9(19) . . . . ?
C29 C22 C23 C24 178.8(12) . . . . ?
C22 C21 C26 C25 11.7(18) . . . . ?
C22 C21 C26 C17 -168.6(12) . . . . ?
C22 C21 C20 C19 176.6(12) . . . . ?
C22 C21 C20 C28 -8.1(19) . . . . ?
C18 C17 C26 C25 169.6(12) . . . . ?
C18 C17 C26 C21 -10.2(18) . . . . ?
C18 C17 C16 O8 144.5(11) . . . . ?
C18 C17 C16 O9 -45.1(16) . . . . ?
C4 C3 C2 C1 -176.9(12) . . . . ?
C4 C3 C2 C11 0(2) . . . . ?
C4 C5 C6 C7 -178.8(13) . . . . ?
C4 C5 C6 C11 3(2) . . . . ?
C1 C2 C11 C10 -7(2) . . . . ?
C1 C2 C11 C6 175.5(13) . . . . ?
C8 C7 C6 C5 -177.7(13) . . . . ?
C8 C7 C6 C11 1(2) . . . . ?
C8 C7 C14 O12 2(2) . . . . ?
C8 C7 C14 N19 -179.3(12) . . . . ?
C19 C20 C28 O13 6(2) . . . . ?
C19 C20 C28 N20 -170.9(12) . . . . ?
C27 C25 C26 C17 -22.3(19) . . . . ?
C27 C25 C26 C21 157.5(12) . . . . ?
C27 C25 C24 C23 -165.2(12) . . . . ?
C16 C17 C26 C25 -22.1(19) . . . . ?
C16 C17 C26 C21 158.2(12) . . . . ?
C16 C17 C18 C19 -167.2(12) . . . . ?
C28 N20 C30 N18 -86.2(14) . . . . ?
C28 N20 C30 N15 95.9(15) . . . . ?
C28 N20 C29 O14 173.0(13) . . . . ?
C28 N20 C29 C22 -3.8(19) . . . . ?
C28 C20 C19 C18 178.7(12) . . . . ?
C11 C10 C9 C8 2(2) . . . . ?
C11 C10 C12 O4 123.5(14) . . . . ?
C11 C10 C12 O3 -52.4(18) . . . . ?
C11 C2 C1 O2 125.8(14) . . . . ?
C11 C2 C1 O1 -51.8(18) . . . . ?
C32 N6 N9 N8 1.7(16) . . . . ?
C32 N7 N8 N9 -2.1(16) . . . . ?
C14 N19 C13 O11 176.1(11) . . . . ?
C14 N19 C13 C5 -2.2(18) . . . . ?
C14 N19 C15 N14 111.6(13) . . . . ?
C14 N19 C15 N11 -64.8(16) . . . . ?
C14 C7 C6 C5 -2(2) . . . . ?
C14 C7 C6 C11 176.0(12) . . . . ?
C14 C7 C8 C9 -179.4(12) . . . . ?
