#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:10:30 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290157 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/80/7248051.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_7248051
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         'C15 H4 N5 O6 Zn, C2 H8 N'
_chemical_formula_sum            'C17 H12 N6 O6 Zn'
_chemical_formula_weight         461.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 107.990(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3657(7)
_cell_length_b                   17.0847(14)
_cell_length_c                   9.5700(8)
_cell_measurement_reflns_used    9188
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.38
_cell_volume                     1767.4(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker Apex3, 2019'
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            32089
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         2.229
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1337 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.8456.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0264P)²+1.2751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0785
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3435
_reflns_number_total             4058
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01233f2.cif
_cod_data_source_block           pg01
_cod_depositor_comments
'Adding full bibliography for 7248050--7248052.cif.'
_cod_database_code               7248051
_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   0.881
_shelx_estimated_absorpt_t_min   0.869
_olex2_refinement_description
;
1. Others
 Sof(O3B)=Sof(O4B)=Sof(C14B)=1-FVAR(1)
 Sof(O3A)=Sof(O4A)=Sof(C14A)=FVAR(1)
2.a Secondary CH2 refined with riding coordinates:
 N6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C3(H3), C4(H4)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.07990(2) 0.64697(2) 0.45530(3) 0.02708(8) Uani 1 1 d . . . . .
O1 O 0.89978(14) 0.66397(11) 0.40318(18) 0.0442(4) Uani 1 1 d . . . . .
O2 O 0.95132(14) 0.59517(10) 0.6082(2) 0.0460(4) Uani 1 1 d . . . . .
O5 O 0.35347(15) 0.58872(9) 0.8140(2) 0.0446(4) Uani 1 1 d . . . . .
O6 O 0.41867(15) 0.82181(9) 0.6280(2) 0.0433(4) Uani 1 1 d . . . . .
N5 N 0.15497(15) 0.71517(10) 0.6385(2) 0.0304(4) Uani 1 1 d . . . . .
N1 N 0.37691(15) 0.70175(10) 0.70289(19) 0.0288(4) Uani 1 1 d . . . . .
N4 N 0.07810(15) 0.75248(10) 0.6983(2) 0.0328(4) Uani 1 1 d . . . . .
N3 N 0.14514(15) 0.78752(10) 0.8161(2) 0.0313(4) Uani 1 1 d . . . . .
N2 N 0.26741(16) 0.77578(10) 0.8398(2) 0.0342(4) Uani 1 1 d . . . . .
O3A O 0.8053(2) 0.44738(18) 0.4945(4) 0.0371(9) Uani 0.754(10) 1 d . . P A 1
C6 C 0.58376(17) 0.63852(11) 0.6380(2) 0.0256(4) Uani 1 1 d . . . . .
C10 C 0.51376(17) 0.59154(11) 0.7047(2) 0.0284(4) Uani 1 1 d . . . . .
O4A O 0.9039(2) 0.45409(18) 0.7337(5) 0.0406(9) Uani 0.754(10) 1 d . . P A 1
C00F C 0.26826(18) 0.73139(11) 0.7276(2) 0.0288(4) Uani 1 1 d . . . . .
N6 N 0.86660(19) 0.47977(13) 1.1650(2) 0.0499(5) Uani 1 1 d . . . . .
H6A H 0.828975 0.461141 1.229454 0.060 Uiso 1 1 calc R U . . .
H6B H 0.945305 0.493296 1.217408 0.060 Uiso 1 1 calc R U . . .
C7 C 0.68732(17) 0.60575(11) 0.6024(2) 0.0283(4) Uani 1 1 d . . . . .
C5 C 0.55185(17) 0.71825(11) 0.6072(2) 0.0277(4) Uani 1 1 d . . . . .
C2 C 0.75433(18) 0.65651(12) 0.5359(2) 0.0313(4) Uani 1 1 d . . . . .
C9 C 0.40949(18) 0.62446(12) 0.7457(2) 0.0301(4) Uani 1 1 d . . . . .
C8 C 0.44627(18) 0.75353(12) 0.6448(2) 0.0299(4) Uani 1 1 d . . . . .
C1 C 0.87597(19) 0.63494(13) 0.5139(3) 0.0350(5) Uani 1 1 d . . . . .
C12 C 0.6405(2) 0.48088(13) 0.6965(3) 0.0419(5) Uani 1 1 d . . . . .
H12 H 0.657842 0.426741 0.714216 0.050 Uiso 1 1 calc R U . . .
C13 C 0.71364(19) 0.52471(12) 0.6364(3) 0.0348(5) Uani 1 1 d . . . . .
C11 C 0.5411(2) 0.51382(13) 0.7323(3) 0.0387(5) Uani 1 1 d . . . . .
H11 H 0.492706 0.482499 0.775650 0.046 Uiso 1 1 calc R U . . .
C3 C 0.7169(2) 0.73272(13) 0.5029(3) 0.0392(5) Uani 1 1 d . . . . .
H3 H 0.759993 0.764749 0.453862 0.047 Uiso 1 1 calc R U . . .
C4 C 0.6167(2) 0.76419(13) 0.5399(3) 0.0376(5) Uani 1 1 d . . . . .
H4 H 0.593868 0.817370 0.518276 0.045 Uiso 1 1 calc R U . . .
C14A C 0.8188(4) 0.4753(2) 0.6215(7) 0.0301(10) Uani 0.754(10) 1 d . . P A 1
C15 C 0.8716(3) 0.41638(19) 1.0616(4) 0.0659(8) Uani 1 1 d . . . . .
H15A H 0.926987 0.374877 1.114798 0.099 Uiso 1 1 calc R U . . .
H15B H 0.902647 0.437371 0.984377 0.099 Uiso 1 1 calc R U . . .
H15C H 0.788440 0.394901 1.017139 0.099 Uiso 1 1 calc R U . . .
C16 C 0.8009(4) 0.5501(2) 1.0943(4) 0.0779(10) Uani 1 1 d . . . . .
H16A H 0.799971 0.588750 1.169634 0.117 Uiso 1 1 calc R U . . .
H16B H 0.715759 0.536325 1.037967 0.117 Uiso 1 1 calc R U . . .
H16C H 0.843040 0.572213 1.028188 0.117 Uiso 1 1 calc R U . . .
O3B O 0.7744(8) 0.4863(8) 0.4142(14) 0.058(5) Uani 0.246(10) 1 d . . P A 2
O4B O 0.8782(11) 0.4412(5) 0.638(2) 0.056(5) Uani 0.246(10) 1 d . . P A 2
C14B C 0.7962(12) 0.4828(10) 0.545(2) 0.039(3) Uani 0.246(10) 1 d . . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Zn Zn 0.2839 1.4301 '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
O1 Zn1 N5 104.88(7) . 1_655 ?
O1 Zn1 N3 108.13(7) . 4_675 ?
O1 Zn1 O3A 135.69(9) . 3_766 ?
O1 Zn1 C1 29.18(7) . . ?
O1 Zn1 C14A 124.23(11) . 3_766 ?
N5 Zn1 C1 91.37(7) 1_655 . ?
N5 Zn1 C14A 126.36(13) 1_655 3_766 ?
N3 Zn1 N5 96.13(7) 4_675 1_655 ?
N3 Zn1 C1 136.25(7) 4_675 . ?
N3 Zn1 C14A 88.52(11) 4_675 3_766 ?
O3A Zn1 N5 100.40(11) 3_766 1_655 ?
O3A Zn1 N3 104.58(10) 3_766 4_675 ?
O3A Zn1 C1 116.31(9) 3_766 . ?
O3A Zn1 C14A 28.66(13) 3_766 3_766 ?
C1 Zn1 C14A 120.57(9) . 3_766 ?
O4B Zn1 O1 113.1(4) 3_766 . ?
O4B Zn1 C1 114.7(3) 3_766 . ?
C1 O1 Zn1 101.71(14) . . ?
N4 N5 Zn1 118.58(13) . 1_455 ?
C00F N5 Zn1 136.51(13) . 1_455 ?
C00F N5 N4 104.80(16) . . ?
C9 N1 C00F 116.95(16) . . ?
C9 N1 C8 125.38(15) . . ?
C8 N1 C00F 117.58(16) . . ?
N3 N4 N5 107.74(15) . . ?
N4 N3 Zn1 125.81(13) . 4_476 ?
N4 N3 N2 112.01(16) . . ?
N2 N3 Zn1 122.17(14) . 4_476 ?
C00F N2 N3 102.41(17) . . ?
C14A O3A Zn1 101.1(3) . 3_766 ?
C10 C6 C7 120.17(17) . . ?
C10 C6 C5 119.74(16) . . ?
C5 C6 C7 120.09(17) . . ?
C6 C10 C9 121.04(17) . . ?
C11 C10 C6 120.73(18) . . ?
C11 C10 C9 118.23(18) . . ?
N5 C00F N1 122.44(18) . . ?
N2 C00F N5 113.04(17) . . ?
N2 C00F N1 124.51(18) . . ?
H6A N6 H6B 107.6 . . ?
C15 N6 H6A 108.7 . . ?
C15 N6 H6B 108.7 . . ?
C16 N6 H6A 108.7 . . ?
C16 N6 H6B 108.7 . . ?
C16 N6 C15 114.3(2) . . ?
C2 C7 C6 117.27(17) . . ?
C2 C7 C13 125.86(17) . . ?
C13 C7 C6 116.87(18) . . ?
C6 C5 C8 120.96(17) . . ?
C4 C5 C6 120.63(17) . . ?
C4 C5 C8 118.40(18) . . ?
C7 C2 C1 123.55(18) . . ?
C3 C2 C7 120.49(18) . . ?
C3 C2 C1 115.57(18) . . ?
O5 C9 N1 119.95(18) . . ?
O5 C9 C10 123.58(19) . . ?
N1 C9 C10 116.46(17) . . ?
O6 C8 N1 120.40(17) . . ?
O6 C8 C5 123.88(18) . . ?
N1 C8 C5 115.72(16) . . ?
O1 C1 Zn1 49.11(10) . . ?
O1 C1 C2 117.5(2) . . ?
O2 C1 Zn1 74.56(12) . . ?
O2 C1 O1 122.94(19) . . ?
O2 C1 C2 119.4(2) . . ?
C2 C1 Zn1 160.78(16) . . ?
C13 C12 H12 119.2 . . ?
C13 C12 C11 121.6(2) . . ?
C11 C12 H12 119.2 . . ?
C7 C13 C14A 129.6(2) . . ?
C7 C13 C14B 114.6(7) . . ?
C12 C13 C7 120.81(18) . . ?
C12 C13 C14A 109.6(2) . . ?
C12 C13 C14B 120.6(6) . . ?
C10 C11 C12 119.7(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
O3A C14A Zn1 50.3(2) . 3_766 ?
O3A C14A C13 115.8(4) . . ?
O4A C14A Zn1 73.7(3) . 3_766 ?
O4A C14A O3A 122.9(4) . . ?
O4A C14A C13 120.3(4) . . ?
C13 C14A Zn1 155.7(2) . 3_766 ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3B C14B C13 124.8(13) . . ?
O3B C14B O4B 128.6(16) . . ?
O4B C14B C13 106.3(13) . . ?
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 O1 1.9732(15) . ?
Zn1 N5 2.0582(17) 1_655 ?
Zn1 N3 2.0460(17) 4_675 ?
Zn1 O3A 2.036(3) 3_766 ?
Zn1 C1 2.556(2) . ?
Zn1 C14A 2.598(4) 3_766 ?
Zn1 O4B 1.885(11) 3_766 ?
O1 C1 1.273(3) . ?
O2 C1 1.237(3) . ?
O5 C9 1.209(2) . ?
O6 C8 1.206(2) . ?
N5 N4 1.344(2) . ?
N5 C00F 1.335(3) . ?
N1 C00F 1.420(2) . ?
N1 C9 1.398(3) . ?
N1 C8 1.408(3) . ?
N4 N3 1.296(2) . ?
N3 N2 1.352(2) . ?
N2 C00F 1.317(3) . ?
O3A C14A 1.269(5) . ?
C6 C10 1.414(3) . ?
C6 C7 1.436(2) . ?
C6 C5 1.417(3) . ?
C10 C9 1.470(3) . ?
C10 C11 1.371(3) . ?
O4A C14A 1.256(6) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 C15 1.480(4) . ?
N6 C16 1.465(4) . ?
C7 C2 1.427(3) . ?
C7 C13 1.432(3) . ?
C5 C8 1.483(2) . ?
C5 C4 1.366(3) . ?
C2 C1 1.507(3) . ?
C2 C3 1.376(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.370(3) . ?
C12 C11 1.396(3) . ?
C13 C14A 1.506(4) . ?
C13 C14B 1.635(16) . ?
C11 H11 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.399(3) . ?
C4 H4 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O3B C14B 1.196(18) . ?
O4B C14B 1.288(18) . ?
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 -11.3(3) . . . . ?
Zn1 O1 C1 C2 163.26(15) . . . . ?
Zn1 N5 N4 N3 176.22(13) 1_455 . . . ?
Zn1 N5 C00F N1 3.6(3) 1_455 . . . ?
Zn1 N5 C00F N2 -175.22(15) 1_455 . . . ?
Zn1 N3 N2 C00F 179.73(13) 4_476 . . . ?
Zn1 O3A C14A O4A 13.0(4) 3_766 . . . ?
Zn1 O3A C14A C13 -156.1(2) 3_766 . . . ?
Zn1 O4B C14B C13 149.7(6) 3_766 . . . ?
Zn1 O4B C14B O3B -24.2(18) 3_766 . . . ?
N5 N4 N3 Zn1 -179.36(13) . . . 4_476 ?
N5 N4 N3 N2 0.2(2) . . . . ?
N4 N5 C00F N1 179.37(18) . . . . ?
N4 N5 C00F N2 0.6(2) . . . . ?
N4 N3 N2 C00F 0.1(2) . . . . ?
N3 N2 C00F N5 -0.4(2) . . . . ?
N3 N2 C00F N1 -179.18(18) . . . . ?
C6 C10 C9 O5 -173.5(2) . . . . ?
C6 C10 C9 N1 5.7(3) . . . . ?
C6 C10 C11 C12 1.1(4) . . . . ?
C6 C7 C2 C1 170.05(19) . . . . ?
C6 C7 C2 C3 -2.4(3) . . . . ?
C6 C7 C13 C12 1.6(3) . . . . ?
C6 C7 C13 C14A -175.8(3) . . . . ?
C6 C7 C13 C14B 159.2(7) . . . . ?
C6 C5 C8 O6 176.2(2) . . . . ?
C6 C5 C8 N1 -4.0(3) . . . . ?
C6 C5 C4 C3 -1.0(3) . . . . ?
C10 C6 C7 C2 -179.68(19) . . . . ?
C10 C6 C7 C13 0.6(3) . . . . ?
C10 C6 C5 C8 0.4(3) . . . . ?
C10 C6 C5 C4 -178.6(2) . . . . ?
C00F N5 N4 N3 -0.5(2) . . . . ?
C00F N1 C9 O5 -7.4(3) . . . . ?
C00F N1 C9 C10 173.34(18) . . . . ?
C00F N1 C8 O6 5.6(3) . . . . ?
C00F N1 C8 C5 -174.23(18) . . . . ?
C7 C6 C10 C9 178.32(19) . . . . ?
C7 C6 C10 C11 -2.0(3) . . . . ?
C7 C6 C5 C8 -179.18(19) . . . . ?
C7 C6 C5 C4 1.8(3) . . . . ?
C7 C2 C1 Zn1 -169.7(4) . . . . ?
C7 C2 C1 O1 148.9(2) . . . . ?
C7 C2 C1 O2 -36.3(3) . . . . ?
C7 C2 C3 C4 3.4(4) . . . . ?
C7 C13 C14A Zn1 -132.0(7) . . . 3_766 ?
C7 C13 C14A O3A -82.8(4) . . . . ?
C7 C13 C14A O4A 107.7(4) . . . . ?
C7 C13 C14B O3B -49.6(15) . . . . ?
C7 C13 C14B O4B 136.2(9) . . . . ?
C5 C6 C10 C9 -1.3(3) . . . . ?
C5 C6 C10 C11 178.4(2) . . . . ?
C5 C6 C7 C2 -0.1(3) . . . . ?
C5 C6 C7 C13 -179.81(19) . . . . ?
C2 C7 C13 C12 -178.0(2) . . . . ?
C2 C7 C13 C14A 4.5(5) . . . . ?
C2 C7 C13 C14B -20.5(7) . . . . ?
C2 C3 C4 C5 -1.6(4) . . . . ?
C9 N1 C00F N5 -79.6(3) . . . . ?
C9 N1 C00F N2 99.1(2) . . . . ?
C9 N1 C8 O6 -170.8(2) . . . . ?
C9 N1 C8 C5 9.3(3) . . . . ?
C9 C10 C11 C12 -179.2(2) . . . . ?
C8 N1 C00F N5 103.7(2) . . . . ?
C8 N1 C00F N2 -77.6(3) . . . . ?
C8 N1 C9 O5 169.1(2) . . . . ?
C8 N1 C9 C10 -10.2(3) . . . . ?
C8 C5 C4 C3 180.0(2) . . . . ?
C1 C2 C3 C4 -169.7(2) . . . . ?
C12 C13 C14A Zn1 50.4(9) . . . 3_766 ?
C12 C13 C14A O3A 99.5(3) . . . . ?
C12 C13 C14A O4A -70.0(4) . . . . ?
C12 C13 C14B O3B 108.0(13) . . . . ?
C12 C13 C14B O4B -66.2(10) . . . . ?
C13 C7 C2 C1 -10.3(3) . . . . ?
C13 C7 C2 C3 177.2(2) . . . . ?
C13 C12 C11 C10 1.2(4) . . . . ?
C11 C10 C9 O5 6.8(3) . . . . ?
C11 C10 C9 N1 -174.0(2) . . . . ?
C11 C12 C13 C7 -2.6(4) . . . . ?
C11 C12 C13 C14A 175.3(3) . . . . ?
C11 C12 C13 C14B -158.8(8) . . . . ?
C3 C2 C1 Zn1 3.2(6) . . . . ?
C3 C2 C1 O1 -38.3(3) . . . . ?
C3 C2 C1 O2 136.5(2) . . . . ?
C4 C5 C8 O6 -4.8(3) . . . . ?
C4 C5 C8 N1 175.0(2) . . . . ?
