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#$Date: 2023-03-09 12:41:03 +0200 (Thu, 09 Mar 2023) $
#$Revision: 281778 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/69/8106905.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_8106905
loop_
_publ_author_name
'An, Zhe'
'Zhu, Ling'
'Zhao, Xin-Hua'
_publ_section_title
;
 Crystal structure of diaquabis(μ2-biphenyl-2,2′-dicarboxylato-κ2
 O:O′)bis(1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylato)zinc(II),
 C60H56N6Zn2O16F2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              451
_journal_page_last               453
_journal_paper_doi               10.1515/ncrs-2015-0131
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C60 H56 F2 N6 O16 Zn2'
_chemical_formula_sum            'C60 H56 F2 N6 O16 Zn2'
_chemical_formula_weight         1285.89
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                110.882(2)
_cell_angle_beta                 101.247(2)
_cell_angle_gamma                92.841(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4907(15)
_cell_length_b                   11.6769(19)
_cell_length_c                   13.905(2)
_cell_measurement_reflns_used    3733
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      2.21
_cell_volume                     1400.1(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9824
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.61
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  0.8340
_exptl_absorpt_correction_T_min  0.8340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0601P)²+0.2243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                4128
_reflns_number_total             4916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0131_suppl.cif
_cod_data_source_block           a
_cod_database_code               8106905
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
 H16B), N3(H3A,H3B)
2.c Me refined with riding coordinates:
 C12(H12A,H12B,H12C)
2.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C9(H9), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
 C25(H25), C26(H26), C27(H27)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Zn1 Zn 0.60421(3) 0.70078(3) 0.09713(2) 0.02595(13) Uani 1 d . . .
C1 C 0.8495(3) 1.0691(3) 0.3677(2) 0.0303(7) Uani 1 d . . .
H1 H 0.9011 1.1225 0.3470 0.036 Uiso 1 calc . . R
C2 C 0.7711(3) 0.9650(3) 0.2898(2) 0.0246(6) Uani 1 d . . .
C3 C 0.6892(3) 0.8816(3) 0.3188(2) 0.0243(6) Uani 1 d . . .
C4 C 0.6981(3) 0.9163(3) 0.4314(2) 0.0256(6) Uani 1 d . . .
C5 C 0.7829(3) 1.0241(3) 0.5072(2) 0.0253(6) Uani 1 d . . .
C6 C 0.7901(3) 1.0540(3) 0.6156(2) 0.0286(6) Uani 1 d . . .
H6 H 0.8456 1.1267 0.6646 0.034 Uiso 1 calc . . R
C7 C 0.7160(3) 0.9771(3) 0.6506(2) 0.0280(6) Uani 1 d . . .
C8 C 0.6330(4) 0.8689(3) 0.5718(2) 0.0374(8) Uani 1 d . . .
C9 C 0.6218(3) 0.8393(3) 0.4672(2) 0.0356(8) Uani 1 d . . .
H9 H 0.5635 0.7678 0.4187 0.043 Uiso 1 calc . . R
C10 C 0.7687(3) 0.9510(3) 0.1776(2) 0.0261(6) Uani 1 d . . .
C11 C 0.9311(4) 1.2254(3) 0.5455(2) 0.0411(8) Uani 1 d . . .
H11A H 0.9994 1.2555 0.5136 0.049 Uiso 1 calc . . R
H11B H 0.9848 1.2199 0.6103 0.049 Uiso 1 calc . . R
C12 C 0.8224(5) 1.3155(3) 0.5711(3) 0.0597(11) Uani 1 d . . .
H12A H 0.8722 1.3952 0.6184 0.090 Uiso 1 calc . . R
H12B H 0.7559 1.2867 0.6040 0.090 Uiso 1 calc . . R
H12C H 0.7700 1.3217 0.5071 0.090 Uiso 1 calc . . R
C13 C 0.8336(4) 1.1037(3) 0.8347(2) 0.0378(8) Uani 1 d . . .
H13A H 0.7895 1.1794 0.8477 0.045 Uiso 1 calc . . R
H13B H 0.9183 1.1122 0.8072 0.045 Uiso 1 calc . . R
C14 C 0.8775(4) 1.0809(3) 0.9367(2) 0.0410(8) Uani 1 d . . .
H14A H 0.9286 1.0089 0.9239 0.049 Uiso 1 calc . . R
H14B H 0.9433 1.1513 0.9890 0.049 Uiso 1 calc . . R
C15 C 0.6399(4) 0.9615(3) 0.8985(2) 0.0404(8) Uani 1 d . . .
H15A H 0.5541 0.9567 0.9258 0.049 Uiso 1 calc . . R
H15B H 0.6771 0.8826 0.8833 0.049 Uiso 1 calc . . R
C16 C 0.6005(3) 0.9875(3) 0.7981(2) 0.0393(8) Uani 1 d . . .
H16A H 0.5303 0.9208 0.7451 0.047 Uiso 1 calc . . R
H16B H 0.5569 1.0635 0.8123 0.047 Uiso 1 calc . . R
C17 C 0.3802(3) 0.5802(3) -0.2273(2) 0.0259(6) Uani 1 d . . .
C18 C 0.4838(3) 0.5437(3) -0.2866(2) 0.0338(7) Uani 1 d . . .
H18 H 0.5813 0.5608 -0.2524 0.041 Uiso 1 calc . . R
C19 C 0.4460(3) 0.4832(3) -0.3942(2) 0.0394(8) Uani 1 d . . .
H19 H 0.5173 0.4590 -0.4320 0.047 Uiso 1 calc . . R
C20 C 0.3018(4) 0.4582(3) -0.4465(2) 0.0399(8) Uani 1 d . . .
H20 H 0.2755 0.4189 -0.5196 0.048 Uiso 1 calc . . R
C21 C 0.1973(3) 0.4920(3) -0.3891(2) 0.0330(7) Uani 1 d . . .
H21 H 0.1004 0.4748 -0.4246 0.040 Uiso 1 calc . . R
C22 C 0.2329(3) 0.5515(3) -0.2791(2) 0.0257(6) Uani 1 d . . .
C23 C 0.1106(3) 0.5794(3) -0.2242(2) 0.0271(6) Uani 1 d . . .
C24 C 0.0295(3) 0.6713(3) -0.2368(3) 0.0388(8) Uani 1 d . . .
H24 H 0.0564 0.7164 -0.2751 0.047 Uiso 1 calc . . R
C25 C -0.0900(4) 0.6968(3) -0.1938(3) 0.0484(9) Uani 1 d . . .
H25 H -0.1426 0.7589 -0.2025 0.058 Uiso 1 calc . . R
C26 C -0.1309(3) 0.6287(4) -0.1373(3) 0.0488(9) Uani 1 d . . .
H26 H -0.2098 0.6464 -0.1064 0.059 Uiso 1 calc . . R
C27 C -0.0546(3) 0.5355(3) -0.1274(2) 0.0409(8) Uani 1 d . . .
H27 H -0.0843 0.4887 -0.0913 0.049 Uiso 1 calc . . R
C28 C 0.0663(3) 0.5091(3) -0.1699(2) 0.0276(6) Uani 1 d . . .
C29 C 0.4297(3) 0.6512(3) -0.1108(2) 0.0290(7) Uani 1 d . . .
C30 C 0.1418(3) 0.4024(3) -0.1587(2) 0.0284(7) Uani 1 d . . .
O1 O 0.6101(2) 0.78335(19) 0.25508(14) 0.0351(5) Uani 1 d . . .
O1W O 0.4016(2) 0.61509(19) 0.09683(15) 0.0362(5) Uani 1 d . . .
H1WA H 0.3464 0.5890 0.0320 0.054 Uiso 1 d . . R
H1WB H 0.4327 0.5685 0.1308 0.054 Uiso 1 d . . R
O2 O 0.6851(2) 0.86487(18) 0.10127(14) 0.0333(5) Uani 1 d . . .
O3 O 0.8480(2) 1.0301(2) 0.16431(15) 0.0408(6) Uani 1 d . . .
O4 O 0.54960(19) 0.62830(19) -0.06517(14) 0.0300(5) Uani 1 d . . .
O5 O 0.3565(2) 0.7273(2) -0.06337(18) 0.0500(6) Uani 1 d . . .
O6 O 0.2731(2) 0.43082(18) -0.10317(15) 0.0315(5) Uani 1 d . . .
O7 O 0.0770(2) 0.2968(2) -0.20082(19) 0.0470(6) Uani 1 d . . .
N1 N 0.8587(3) 1.1011(2) 0.47212(17) 0.0304(6) Uani 1 d . . .
N2 N 0.7303(2) 0.9989(2) 0.75821(17) 0.0293(6) Uani 1 d . . .
N3 N 0.7510(3) 1.0609(2) 0.97891(18) 0.0364(6) Uani 1 d . . .
H3A H 0.7114 1.1316 1.0001 0.044 Uiso 1 calc . . R
H3B H 0.7803 1.0406 1.0356 0.044 Uiso 1 calc . . R
F1 F 0.5653(3) 0.7863(2) 0.60265(14) 0.0667(7) Uani 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 0.0030 0.0020 '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'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2840 1.4300 '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
O1 Zn1 O1W 81.77(8) . .
O1 Zn1 O4 166.54(8) . .
O2 Zn1 O1 88.24(8) . .
O2 Zn1 O1W 137.31(9) . .
O2 Zn1 O4 92.30(8) . .
O4 Zn1 O1W 88.77(7) . .
O6 Zn1 O1 98.60(9) 2_665 .
O6 Zn1 O1W 99.97(8) 2_665 .
O6 Zn1 O2 122.59(8) 2_665 .
O6 Zn1 O4 92.43(8) 2_665 .
C2 C1 H1 117.2 . .
N1 C1 H1 117.2 . .
N1 C1 C2 125.6(3) . .
C1 C2 C3 118.7(2) . .
C1 C2 C10 116.9(2) . .
C3 C2 C10 124.3(2) . .
C2 C3 C4 115.8(2) . .
O1 C3 C2 125.4(2) . .
O1 C3 C4 118.8(2) . .
C5 C4 C3 122.3(2) . .
C5 C4 C9 118.0(2) . .
C9 C4 C3 119.7(2) . .
C4 C5 C6 120.7(2) . .
N1 C5 C4 118.3(2) . .
N1 C5 C6 121.1(2) . .
C5 C6 H6 119.4 . .
C7 C6 C5 121.1(3) . .
C7 C6 H6 119.4 . .
C6 C7 C8 116.4(2) . .
C6 C7 N2 122.5(3) . .
N2 C7 C8 120.9(3) . .
C9 C8 C7 123.7(3) . .
C9 C8 F1 117.7(3) . .
F1 C8 C7 118.6(2) . .
C4 C9 H9 119.9 . .
C8 C9 C4 120.1(3) . .
C8 C9 H9 119.9 . .
O2 C10 C2 120.4(2) . .
O3 C10 C2 117.2(2) . .
O3 C10 O2 122.4(2) . .
H11A C11 H11B 108.0 . .
C12 C11 H11A 109.4 . .
C12 C11 H11B 109.4 . .
N1 C11 H11A 109.4 . .
N1 C11 H11B 109.4 . .
N1 C11 C12 111.2(3) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
H13A C13 H13B 108.4 . .
C14 C13 H13A 110.0 . .
C14 C13 H13B 110.0 . .
N2 C13 H13A 110.0 . .
N2 C13 H13B 110.0 . .
N2 C13 C14 108.5(3) . .
C13 C14 H14A 109.2 . .
C13 C14 H14B 109.2 . .
H14A C14 H14B 107.9 . .
N3 C14 C13 112.0(3) . .
N3 C14 H14A 109.2 . .
N3 C14 H14B 109.2 . .
H15A C15 H15B 108.2 . .
C16 C15 H15A 109.6 . .
C16 C15 H15B 109.6 . .
N3 C15 H15A 109.6 . .
N3 C15 H15B 109.6 . .
N3 C15 C16 110.1(3) . .
C15 C16 H16A 109.6 . .
C15 C16 H16B 109.6 . .
H16A C16 H16B 108.2 . .
N2 C16 C15 110.1(2) . .
N2 C16 H16A 109.6 . .
N2 C16 H16B 109.6 . .
C18 C17 C22 118.9(3) . .
C18 C17 C29 118.8(2) . .
C22 C17 C29 122.3(2) . .
C17 C18 H18 119.1 . .
C19 C18 C17 121.8(3) . .
C19 C18 H18 119.1 . .
C18 C19 H19 120.1 . .
C18 C19 C20 119.9(3) . .
C20 C19 H19 120.1 . .
C19 C20 H20 120.3 . .
C21 C20 C19 119.3(3) . .
C21 C20 H20 120.3 . .
C20 C21 H21 119.1 . .
C20 C21 C22 121.9(3) . .
C22 C21 H21 119.1 . .
C17 C22 C23 124.3(2) . .
C21 C22 C17 118.2(3) . .
C21 C22 C23 117.5(2) . .
C24 C23 C22 118.2(3) . .
C24 C23 C28 118.9(3) . .
C28 C23 C22 122.5(3) . .
C23 C24 H24 119.3 . .
C25 C24 C23 121.3(3) . .
C25 C24 H24 119.3 . .
C24 C25 H25 120.3 . .
C24 C25 C26 119.4(3) . .
C26 C25 H25 120.3 . .
C25 C26 H26 120.2 . .
C27 C26 C25 119.7(3) . .
C27 C26 H26 120.2 . .
C26 C27 H27 119.2 . .
C26 C27 C28 121.5(3) . .
C28 C27 H27 119.2 . .
C23 C28 C30 122.5(2) . .
C27 C28 C23 119.1(3) . .
C27 C28 C30 118.4(3) . .
O4 C29 C17 116.3(2) . .
O5 C29 C17 120.4(3) . .
O5 C29 O4 123.2(3) . .
O6 C30 C28 115.7(2) . .
O7 C30 C28 119.7(3) . .
O7 C30 O6 124.5(3) . .
C3 O1 Zn1 126.04(17) . .
Zn1 O1W H1WA 108.6 . .
Zn1 O1W H1WB 98.9 . .
H1WA O1W H1WB 125.7 . .
C10 O2 Zn1 128.29(17) . .
C29 O4 Zn1 117.48(17) . .
C30 O6 Zn1 120.46(19) . 2_665
C1 N1 C5 119.4(2) . .
C1 N1 C11 118.9(2) . .
C5 N1 C11 121.1(2) . .
C7 N2 C13 117.7(2) . .
C7 N2 C16 119.4(2) . .
C13 N2 C16 110.3(2) . .
C14 N3 C15 111.6(2) . .
C14 N3 H3A 109.3 . .
C14 N3 H3B 109.3 . .
C15 N3 H3A 109.3 . .
C15 N3 H3B 109.3 . .
H3A N3 H3B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.0478(19) .
Zn1 O1W 2.121(2) .
Zn1 O2 2.006(2) .
Zn1 O4 2.0534(19) .
Zn1 O6 1.989(2) 2_665
C1 H1 0.9300 .
C1 C2 1.365(4) .
C1 N1 1.347(3) .
C2 C3 1.429(4) .
C2 C10 1.506(3) .
C3 C4 1.455(3) .
C3 O1 1.263(3) .
C4 C5 1.402(4) .
C4 C9 1.406(4) .
C5 C6 1.408(4) .
C5 N1 1.395(3) .
C6 H6 0.9300 .
C6 C7 1.386(4) .
C7 C8 1.412(4) .
C7 N2 1.403(3) .
C8 C9 1.351(4) .
C8 F1 1.366(3) .
C9 H9 0.9300 .
C10 O2 1.265(3) .
C10 O3 1.249(3) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 C12 1.510(5) .
C11 N1 1.481(4) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 C14 1.519(4) .
C13 N2 1.461(4) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 N3 1.478(4) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 C16 1.513(4) .
C15 N3 1.484(4) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 N2 1.465(4) .
C17 C18 1.391(4) .
C17 C22 1.405(4) .
C17 C29 1.497(4) .
C18 H18 0.9300 .
C18 C19 1.370(4) .
C19 H19 0.9300 .
C19 C20 1.381(4) .
C20 H20 0.9300 .
C20 C21 1.377(4) .
C21 H21 0.9300 .
C21 C22 1.398(4) .
C22 C23 1.498(4) .
C23 C24 1.392(4) .
C23 C28 1.396(4) .
C24 H24 0.9300 .
C24 C25 1.380(5) .
C25 H25 0.9300 .
C25 C26 1.390(5) .
C26 H26 0.9300 .
C26 C27 1.370(5) .
C27 H27 0.9300 .
C27 C28 1.389(4) .
C28 C30 1.508(4) .
C29 O4 1.280(3) .
C29 O5 1.237(4) .
C30 O6 1.288(3) .
C30 O7 1.229(4) .
O1W H1WA 0.8852 .
O1W H1WB 0.8668 .
O6 Zn1 1.989(2) 2_665
N3 H3A 0.9000 .
N3 H3B 0.9000 .
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
C1 C2 C3 C4 -0.3(4) . . . .
C1 C2 C3 O1 178.7(3) . . . .
C1 C2 C10 O2 -171.6(3) . . . .
C1 C2 C10 O3 5.8(4) . . . .
C2 C1 N1 C5 -0.2(5) . . . .
C2 C1 N1 C11 -171.3(3) . . . .
C2 C3 C4 C5 -0.7(4) . . . .
C2 C3 C4 C9 -179.6(3) . . . .
C2 C3 O1 Zn1 11.3(4) . . . .
C2 C10 O2 Zn1 -26.0(4) . . . .
C3 C2 C10 O2 3.7(4) . . . .
C3 C2 C10 O3 -178.9(3) . . . .
C3 C4 C5 C6 -179.3(3) . . . .
C3 C4 C5 N1 1.2(4) . . . .
C3 C4 C9 C8 178.0(3) . . . .
C4 C3 O1 Zn1 -169.69(19) . . . .
C4 C5 C6 C7 1.1(4) . . . .
C4 C5 N1 C1 -0.8(4) . . . .
C4 C5 N1 C11 170.1(3) . . . .
C5 C4 C9 C8 -1.0(5) . . . .
C5 C6 C7 C8 -0.5(4) . . . .
C5 C6 C7 N2 174.6(3) . . . .
C6 C5 N1 C1 179.7(3) . . . .
C6 C5 N1 C11 -9.4(4) . . . .
C6 C7 C8 C9 -0.9(5) . . . .
C6 C7 C8 F1 176.0(3) . . . .
C6 C7 N2 C13 -3.2(4) . . . .
C6 C7 N2 C16 135.0(3) . . . .
C7 C8 C9 C4 1.7(5) . . . .
C8 C7 N2 C13 171.7(3) . . . .
C8 C7 N2 C16 -50.1(4) . . . .
C9 C4 C5 C6 -0.4(4) . . . .
C9 C4 C5 N1 -179.9(3) . . . .
C10 C2 C3 C4 -175.6(2) . . . .
C10 C2 C3 O1 3.4(5) . . . .
C12 C11 N1 C1 96.0(3) . . . .
C12 C11 N1 C5 -75.0(4) . . . .
C13 C14 N3 C15 53.6(4) . . . .
C14 C13 N2 C7 -157.1(3) . . . .
C14 C13 N2 C16 61.1(3) . . . .
C15 C16 N2 C7 156.4(3) . . . .
C15 C16 N2 C13 -62.6(4) . . . .
C16 C15 N3 C14 -53.1(3) . . . .
C17 C18 C19 C20 0.7(5) . . . .
C17 C22 C23 C24 109.7(3) . . . .
C17 C22 C23 C28 -76.7(4) . . . .
C17 C29 O4 Zn1 -169.83(18) . . . .
C18 C17 C22 C21 -2.8(4) . . . .
C18 C17 C22 C23 176.7(3) . . . .
C18 C17 C29 O4 -30.4(4) . . . .
C18 C17 C29 O5 149.5(3) . . . .
C18 C19 C20 C21 -1.5(5) . . . .
C19 C20 C21 C22 0.2(5) . . . .
C20 C21 C22 C17 2.0(4) . . . .
C20 C21 C22 C23 -177.5(3) . . . .
C21 C22 C23 C24 -70.8(4) . . . .
C21 C22 C23 C28 102.8(3) . . . .
C22 C17 C18 C19 1.6(5) . . . .
C22 C17 C29 O4 151.0(3) . . . .
C22 C17 C29 O5 -29.1(4) . . . .
C22 C23 C24 C25 176.1(3) . . . .
C22 C23 C28 C27 -175.5(3) . . . .
C22 C23 C28 C30 2.4(4) . . . .
C23 C24 C25 C26 -0.5(5) . . . .
C23 C28 C30 O6 65.9(3) . . . .
C23 C28 C30 O7 -114.6(3) . . . .
C24 C23 C28 C27 -2.0(4) . . . .
C24 C23 C28 C30 175.9(3) . . . .
C24 C25 C26 C27 -1.6(5) . . . .
C25 C26 C27 C28 1.9(5) . . . .
C26 C27 C28 C23 -0.1(4) . . . .
C26 C27 C28 C30 -178.1(3) . . . .
C27 C28 C30 O6 -116.2(3) . . . .
C27 C28 C30 O7 63.3(4) . . . .
C28 C23 C24 C25 2.3(5) . . . .
C28 C30 O6 Zn1 -171.63(17) . . . 2_665
C29 C17 C18 C19 -177.1(3) . . . .
C29 C17 C22 C21 175.8(3) . . . .
C29 C17 C22 C23 -4.7(4) . . . .
O1 Zn1 O2 C10 30.5(2) . . . .
O1 Zn1 O4 C29 9.2(5) . . . .
O1 C3 C4 C5 -179.7(3) . . . .
O1 C3 C4 C9 1.4(4) . . . .
O1W Zn1 O1 C3 -160.6(3) . . . .
O1W Zn1 O2 C10 106.3(2) . . . .
O1W Zn1 O4 C29 54.5(2) . . . .
O2 Zn1 O1 C3 -22.2(2) . . . .
O2 Zn1 O4 C29 -82.8(2) . . . .
O3 C10 O2 Zn1 156.7(2) . . . .
O4 Zn1 O1 C3 -114.8(4) . . . .
O4 Zn1 O2 C10 -163.0(2) . . . .
O5 C29 O4 Zn1 10.2(4) . . . .
O6 Zn1 O1 C3 100.5(2) 2_665 . . .
O6 Zn1 O2 C10 -68.6(3) 2_665 . . .
O6 Zn1 O4 C29 154.4(2) 2_665 . . .
O7 C30 O6 Zn1 8.8(4) . . . 2_665
N1 C1 C2 C3 0.8(5) . . . .
N1 C1 C2 C10 176.4(3) . . . .
N1 C5 C6 C7 -179.4(3) . . . .
N2 C7 C8 C9 -176.1(3) . . . .
N2 C7 C8 F1 0.8(5) . . . .
N2 C13 C14 N3 -56.8(4) . . . .
N3 C15 C16 N2 57.4(4) . . . .
F1 C8 C9 C4 -175.3(3) . . . .
