#------------------------------------------------------------------------------
#$Date: 2021-12-17 00:57:10 +0200 (Fri, 17 Dec 2021) $
#$Revision: 271482 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/93/7129399.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_7129399
loop_
_publ_author_name
'Dastidar, Parthasarathi'
'Biswas, Protap'
'Datta, Hemanta Kumar'
_publ_section_title
;
 Multi-NSAIDs Based Zn(II) Coordination Complex Derived
 Metallogelators/Metallogels as Plausible Multi-drug Self-delivery Systems
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05334E
_journal_year                    2022
_chemical_formula_moiety         'C66 H68 F2 N4 O6 Zn'
_chemical_formula_sum            'C66 H68 F2 N4 O6 Zn'
_chemical_formula_weight         1116.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2021-03-25
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2021-09-21 deposited with the CCDC.	2021-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.536(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.685(2)
_cell_length_b                   15.1086(12)
_cell_length_c                   16.9734(13)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.34
_cell_volume                     5711.9(8)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5284
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.464
_diffrn_reflns_theta_max         25.464
_diffrn_reflns_theta_min         1.629
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.745210
_exptl_absorpt_correction_T_min  0.528941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 65461 reflections, Rint = 0.1121
 (16315 with I > 3sig(I), Rint = 0.0531)
;
_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    1.298
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5284
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1629
_refine_ls_R_factor_gt           0.0960
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0900P)²+36.7247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2185
_refine_ls_wR_factor_ref         0.2615
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3263
_reflns_number_total             5284
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05334e2.cif
_cod_data_source_block           diflb
_cod_original_cell_volume        5712.0(8)
_cod_database_code               7129399
_shelx_shelxl_version_number     2016/6
_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   0.943
_shelx_estimated_absorpt_t_min   0.827
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.579(3)
 0.421(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
3. Restrained distances
 C8B-C7
 1.6 with sigma of 0.02
 C26A-C22B
 2.2 with sigma of 0.02
 C17A-C16
 1.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C18A) = Uanis(C17B)
Uanis(C11) = Uanis(C13)
Uanis(C8A) = Uanis(C8B)
Uanis(C16) = Uanis(C17A)
Uanis(C32A) = Uanis(C20B)
Uanis(C26A) = Uanis(C22B)
Uanis(C20B) = Uanis(C21B)
Uanis(C15) = Uanis(C12)
Uanis(C32B) = Uanis(C32A)
5. Others
 Sof(H23A)=Sof(C32B)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C26A)=Sof(H26A)=
 Sof(C21B)=Sof(F2A)=Sof(C20B)=Sof(H20B)=Sof(C22B)=Sof(H22B)=1-FVAR(1)
 Sof(H25A)=Sof(F1A)=Sof(C3AA)=Sof(H3AA)=Sof(C20A)=Sof(H20A)=Sof(C24B)=
 Sof(C23B)=Sof(H23B)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=FVAR(1)
 Sof(H7B)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=Sof(H15A)=Sof(H15B)=Sof(C17B)=
 Sof(H17B)=Sof(C18B)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=1-FVAR(2)
 Sof(H7A)=Sof(H15C)=Sof(H15D)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(H8AC)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C7(H7B), C7(H7A), C20A(H20A), C17B(H17B), C20B(H20B), C17A(H17A)
6.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C15(H15C,H15D)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C25A(H25A), C31(H31), C4(H4), C27(H27), C14(H14), C28(H28),
 C29(H29), C5(H5), C10(H10), C30(H30), C23A(H23A), C13(H13), C3AA(H3AA),
 C11(H11), C23B(H23B), C26A(H26A), C22B(H22B)
6.d Idealised Me refined as rotating group:
 C32B(H32A,H32B,H32C), C8B(H8BA,H8BB,H8BC), C18B(H18A,H18B,H18C), C32A(H32D,
 H32E,H32F), C18A(H18D,H18E,H18F), C16(H16A,H16B,H16C), C16(H16D,H16E,H16F),
 C8A(H8AA,H8AB,H8AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Zn01 Zn 0.500000 0.08274(8) 0.750000 0.0554(4) Uani 1 2 d S T P . .
O3 O 0.6773(3) 0.0418(4) 0.6788(4) 0.0617(15) Uani 1 1 d . . . . .
O2 O 0.5858(2) 0.1612(4) 0.9220(4) 0.0675(17) Uani 1 1 d . . . . .
N1 N 0.5096(3) -0.0011(4) 0.6645(4) 0.0489(16) Uani 1 1 d . . . . .
O1 O 0.5694(3) 0.1574(4) 0.7846(4) 0.0693(17) Uani 1 1 d . . . . .
N2 N 0.6179(3) -0.0546(4) 0.5763(5) 0.0492(17) Uani 1 1 d . . . . .
C25 C 0.6077(3) 0.4982(5) 0.9848(5) 0.0410(17) Uani 1 1 d . . . . .
C26 C 0.5966(3) 0.5786(5) 1.0237(4) 0.0405(17) Uani 1 1 d . . . . .
C2 C 0.5668(4) -0.0544(5) 0.5918(5) 0.0479(19) Uani 1 1 d . . . . .
C1 C 0.5588(4) 0.0029(5) 0.6501(5) 0.0481(19) Uani 1 1 d . . . . .
H1 H 0.588845 0.045699 0.680319 0.058 Uiso 1 1 calc R . . . .
C3 C 0.5221(3) -0.1147(5) 0.5468(5) 0.0456(18) Uani 1 1 d . . . . .
H3 H 0.526217 -0.153687 0.505816 0.055 Uiso 1 1 calc R . . . .
C9 C 0.7017(3) 0.0423(6) 0.5095(5) 0.051(2) Uani 1 1 d . . . . .
C25A C 0.6524(4) 0.4391(5) 1.0329(7) 0.056(2) Uani 1 1 d . . . . .
H25A H 0.675812 0.457814 1.091314 0.067 Uiso 0.594(9) 1 calc R . . A 1
C31 C 0.6434(4) 0.6302(5) 1.0803(5) 0.052(2) Uani 1 1 d . . . . .
H31 H 0.683464 0.614807 1.091678 0.063 Uiso 1 1 calc R . . . .
C19 C 0.5954(4) 0.1849(6) 0.8611(7) 0.062(3) Uani 1 1 d . . . . .
C6 C 0.6696(4) -0.0073(5) 0.6189(5) 0.052(2) Uani 1 1 d . . . . .
C4 C 0.4715(4) -0.1179(5) 0.5614(5) 0.0475(19) Uani 1 1 d . . . . .
H4 H 0.440329 -0.159082 0.530958 0.057 Uiso 1 1 calc R . . . .
C7 C 0.7161(3) -0.0197(6) 0.5830(6) 0.063(2) Uani 1 1 d D . . . .
H7B H 0.715890 -0.082105 0.563323 0.075 Uiso 0.345(12) 1 calc R . . B 2
H7A H 0.711203 -0.081016 0.558784 0.075 Uiso 0.655(12) 1 calc R . . B 1
C27 C 0.5385(3) 0.6026(5) 1.0094(5) 0.0492(19) Uani 1 1 d . . . . .
H27 H 0.505291 0.569026 0.969955 0.059 Uiso 1 1 calc R . . . .
C14 C 0.6955(4) 0.0156(7) 0.4270(7) 0.067(3) Uani 1 1 d . . . . .
H14 H 0.700845 -0.045278 0.418128 0.080 Uiso 1 1 calc R . . . .
C28 C 0.5287(4) 0.6732(6) 1.0512(6) 0.062(2) Uani 1 1 d . . . . .
H28 H 0.488792 0.687444 1.041550 0.074 Uiso 1 1 calc R . . . .
C29 C 0.5752(4) 0.7240(5) 1.1068(6) 0.060(2) Uani 1 1 d . . . . .
H29 H 0.567781 0.773057 1.135822 0.072 Uiso 1 1 calc R . . . .
C5 C 0.4669(4) -0.0596(5) 0.6216(5) 0.055(2) Uani 1 1 d . . . . .
H5 H 0.432270 -0.061777 0.632456 0.067 Uiso 1 1 calc R . . . .
F1A F 0.5327(4) 0.5195(8) 0.8449(6) 0.089(4) Uani 0.594(9) 1 d . . . A 1
C10 C 0.6942(4) 0.1316(6) 0.5193(6) 0.068(3) Uani 1 1 d . . . . .
H10 H 0.695411 0.153013 0.572651 0.082 Uiso 1 1 calc R . . . .
C30 C 0.6335(4) 0.7033(6) 1.1205(5) 0.058(2) Uani 1 1 d . . . . .
H30 H 0.666126 0.739389 1.157277 0.070 Uiso 1 1 calc R . . . .
C23A C 0.5747(4) 0.4742(8) 0.8987(7) 0.070(3) Uani 1 1 d . . . . .
H23A H 0.540986 0.511854 0.870265 0.085 Uiso 0.406(9) 1 calc R . . A 2
C13 C 0.6825(6) 0.0709(7) 0.3606(8) 0.106(3) Uani 1 1 d . . . . .
H13 H 0.675626 0.048728 0.304693 0.127 Uiso 1 1 calc R . . . .
C32B C 0.6931(9) 0.2397(15) 0.8820(13) 0.035(2) Uani 0.406(9) 1 d . . . A 2
H32A H 0.701867 0.205291 0.935126 0.052 Uiso 0.406(9) 1 calc GR . . A 2
H32B H 0.720118 0.290728 0.896247 0.052 Uiso 0.406(9) 1 calc GR . . A 2
H32C H 0.698939 0.202307 0.839122 0.052 Uiso 0.406(9) 1 calc GR . . A 2
C3AA C 0.5914(10) 0.3835(12) 0.8748(13) 0.045(4) Uani 0.594(9) 1 d . . . A 1
H3AA H 0.568404 0.362299 0.817197 0.054 Uiso 0.594(9) 1 calc R . . A 1
C20A C 0.6547(7) 0.2425(9) 0.9037(10) 0.053(4) Uani 0.594(9) 1 d . . . A 1
H20A H 0.683695 0.211462 0.957426 0.064 Uiso 0.594(9) 1 calc R . . A 1
C24B C 0.6375(8) 0.3305(10) 0.9309(15) 0.045(4) Uani 0.594(9) 1 d . . . A 1
C11 C 0.6850(6) 0.1886(7) 0.4535(7) 0.106(3) Uani 1 1 d . . . . .
H11 H 0.682746 0.250350 0.462344 0.127 Uiso 1 1 calc R . . . .
C12 C 0.6789(9) 0.1578(8) 0.3723(9) 0.144(5) Uani 1 1 d . . . . .
C8B C 0.7837(12) 0.014(3) 0.640(2) 0.074(6) Uani 0.345(12) 1 d D . . B 2
H8BA H 0.807686 0.002432 0.607354 0.110 Uiso 0.345(12) 1 calc GR . . B 2
H8BB H 0.801093 -0.018285 0.695279 0.110 Uiso 0.345(12) 1 calc GR . . B 2
H8BC H 0.783475 0.077297 0.650821 0.110 Uiso 0.345(12) 1 calc GR . . B 2
C23B C 0.6701(8) 0.3586(11) 1.0139(11) 0.045(4) Uani 0.594(9) 1 d . . . A 1
H23B H 0.702455 0.325423 1.055605 0.054 Uiso 0.594(9) 1 calc R . . A 1
C15 C 0.6750(9) 0.2204(9) 0.3013(9) 0.144(5) Uani 1 1 d . . . . .
H15A H 0.662640 0.181367 0.249594 0.173 Uiso 0.345(12) 1 calc R . . B 1
H15B H 0.717583 0.234857 0.317338 0.173 Uiso 0.345(12) 1 calc R . . B 1
H15C H 0.695500 0.276922 0.326296 0.173 Uiso 0.655(12) 1 calc R . . B 2
H15D H 0.693544 0.194142 0.265346 0.173 Uiso 0.655(12) 1 calc R . . B 2
C26A C 0.6497(12) 0.366(2) 0.9760(19) 0.043(5) Uani 0.406(9) 1 d D . . A 2
H26A H 0.675531 0.318461 1.004682 0.052 Uiso 0.406(9) 1 calc R . . A 2
C17B C 0.6432(15) 0.306(2) 0.2630(18) 0.084(4) Uani 0.345(12) 1 d . . . B 1
H17B H 0.669183 0.347695 0.309618 0.101 Uiso 0.345(12) 1 calc R . . B 1
C18B C 0.6036(10) 0.3709(15) 0.1975(14) 0.044(6) Uani 0.345(12) 1 d . . . B 1
H18A H 0.628378 0.416424 0.187788 0.066 Uiso 0.345(12) 1 calc GR . . B 1
H18B H 0.576832 0.398687 0.219228 0.066 Uiso 0.345(12) 1 calc GR . . B 1
H18C H 0.579679 0.340354 0.142403 0.066 Uiso 0.345(12) 1 calc GR . . B 1
C21B C 0.6168(12) 0.355(2) 0.8889(17) 0.035(2) Uani 0.406(9) 1 d . . . A 2
F2A F 0.6874(7) 0.4547(10) 1.1148(10) 0.091(5) Uani 0.406(9) 1 d . . . A 2
C20B C 0.6253(7) 0.2732(11) 0.8423(11) 0.035(2) Uani 0.406(9) 1 d . . . A 2
H20B H 0.609655 0.284205 0.778166 0.042 Uiso 0.406(9) 1 calc R . . A 2
C32A C 0.6835(6) 0.2544(9) 0.8442(9) 0.035(2) Uani 0.594(9) 1 d . . . A 1
H32D H 0.688982 0.196582 0.822552 0.052 Uiso 0.594(9) 1 calc GR . . A 1
H32E H 0.722625 0.282983 0.875670 0.052 Uiso 0.594(9) 1 calc GR . . A 1
H32F H 0.657921 0.291646 0.794850 0.052 Uiso 0.594(9) 1 calc GR . . A 1
C22B C 0.5773(11) 0.4198(17) 0.8520(16) 0.043(5) Uani 0.406(9) 1 d D . . A 2
H22B H 0.552696 0.421693 0.790868 0.052 Uiso 0.406(9) 1 calc R . . A 2
C17A C 0.6128(11) 0.2341(18) 0.2508(14) 0.136(5) Uani 0.655(12) 1 d D . . B 2
H17A H 0.590575 0.176939 0.231039 0.163 Uiso 0.655(12) 1 calc R . . B 2
C18A C 0.6098(8) 0.2936(11) 0.1687(9) 0.084(4) Uani 0.655(12) 1 d . . . B 2
H18D H 0.635121 0.346232 0.190842 0.126 Uiso 0.655(12) 1 calc GR . . B 2
H18E H 0.568239 0.311904 0.133012 0.126 Uiso 0.655(12) 1 calc GR . . B 2
H18F H 0.624269 0.258535 0.133116 0.126 Uiso 0.655(12) 1 calc GR . . B 2
C16 C 0.5878(6) 0.2886(10) 0.2969(10) 0.136(5) Uani 1 1 d D . . . .
H16A H 0.557769 0.247763 0.256560 0.204 Uiso 0.345(12) 1 calc GR . . B 1
H16B H 0.568523 0.345134 0.297629 0.204 Uiso 0.345(12) 1 calc GR . . B 1
H16C H 0.605367 0.263121 0.355693 0.204 Uiso 0.345(12) 1 calc GR . . B 1
H16D H 0.590839 0.257473 0.349268 0.204 Uiso 0.655(12) 1 calc GR . . B 2
H16E H 0.545474 0.300878 0.258756 0.204 Uiso 0.655(12) 1 calc GR . . B 2
H16F H 0.610006 0.344483 0.313762 0.204 Uiso 0.655(12) 1 calc GR . . B 2
C8A C 0.7762(8) -0.0165(17) 0.6641(11) 0.074(6) Uani 0.655(12) 1 d . . . B 1
H8AA H 0.809086 -0.022265 0.646651 0.110 Uiso 0.655(12) 1 calc GR . . B 1
H8AB H 0.778214 -0.065228 0.703361 0.110 Uiso 0.655(12) 1 calc GR . . B 1
H8AC H 0.779911 0.040051 0.694290 0.110 Uiso 0.655(12) 1 calc GR . . B 1
H2 H 0.616(3) -0.080(4) 0.536(4) 0.026(19) Uiso 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'
F F 0.0171 0.0103 '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
N1 Zn01 N1 102.1(3) 2_656 . ?
O1 Zn01 N1 121.0(3) 2_656 . ?
O1 Zn01 N1 102.9(3) 2_656 2_656 ?
O1 Zn01 N1 121.0(3) . 2_656 ?
O1 Zn01 N1 102.9(3) . . ?
O1 Zn01 O1 108.0(4) 2_656 . ?
C1 N1 Zn01 119.9(6) . . ?
C5 N1 Zn01 120.1(5) . . ?
C5 N1 C1 119.9(7) . . ?
C19 O1 Zn01 120.3(5) . . ?
C6 N2 C2 127.8(7) . . ?
C25A C25 C26 121.8(7) . . ?
C23A C25 C26 123.7(8) . . ?
C23A C25 C25A 114.5(8) . . ?
C31 C26 C25 121.2(7) . . ?
C31 C26 C27 117.6(7) . . ?
C27 C26 C25 121.0(7) . . ?
C1 C2 N2 123.5(8) . . ?
C3 C2 N2 117.8(7) . . ?
C3 C2 C1 118.7(7) . . ?
N1 C1 C2 121.2(8) . . ?
C4 C3 C2 119.7(7) . . ?
C14 C9 C7 123.0(8) . . ?
C10 C9 C7 120.9(7) . . ?
C10 C9 C14 116.1(9) . . ?
C25 C25A C26A 107.5(12) . . ?
C23B C25A C25 133.3(11) . . ?
F2A C25A C25 120.4(10) . . ?
F2A C25A C26A 132.1(13) . . ?
C30 C31 C26 121.5(8) . . ?
O2 C19 O1 126.1(8) . . ?
O2 C19 C20A 104.8(9) . . ?
O2 C19 C20B 133.2(10) . . ?
O1 C19 C20A 128.2(8) . . ?
O1 C19 C20B 98.2(9) . . ?
O3 C6 N2 122.6(8) . . ?
O3 C6 C7 122.7(8) . . ?
N2 C6 C7 114.7(7) . . ?
C3 C4 C5 118.5(8) . . ?
C9 C7 C6 108.2(6) . . ?
C9 C7 C8B 96.7(16) . . ?
C9 C7 C8A 121.9(11) . . ?
C6 C7 C8B 119.3(19) . . ?
C6 C7 C8A 104.0(11) . . ?
C28 C27 C26 120.9(8) . . ?
C13 C14 C9 123.3(10) . . ?
C27 C28 C29 121.1(8) . . ?
C28 C29 C30 119.4(8) . . ?
N1 C5 C4 121.9(8) . . ?
C11 C10 C9 120.4(8) . . ?
C31 C30 C29 119.4(8) . . ?
C25 C23A C3AA 114.3(12) . . ?
F1A C23A C25 123.8(11) . . ?
F1A C23A C3AA 121.9(12) . . ?
C22B C23A C25 136.6(16) . . ?
C14 C13 C12 120.0(11) . . ?
C24B C3AA C23A 124.8(15) . . ?
C24B C20A C19 107.1(11) . . ?
C32A C20A C19 112.2(11) . . ?
C32A C20A C24B 112.3(12) . . ?
C3AA C24B C20A 123.4(19) . . ?
C23B C24B C3AA 118.6(16) . . ?
C23B C24B C20A 118.0(15) . . ?
C10 C11 C12 120.7(10) . . ?
C13 C12 C11 119.2(12) . . ?
C13 C12 C15 119.0(11) . . ?
C11 C12 C15 121.5(11) . . ?
C24B C23B C25A 114.5(14) . . ?
C12 C15 C17B 136.7(18) . . ?
C17A C15 C12 104.8(16) . . ?
C21B C26A C25A 132(2) . . ?
C15 C17B C16 93.9(18) . . ?
C18B C17B C15 160(3) . . ?
C18B C17B C16 89(2) . . ?
C26A C21B C20B 121(3) . . ?
C22B C21B C26A 113(3) . . ?
C22B C21B C20B 126(3) . . ?
C32B C20B C19 98.0(13) . . ?
C21B C20B C19 112.7(13) . . ?
C21B C20B C32B 113.0(17) . . ?
C23A C22B C21B 116(3) . . ?
C15 C17A C18A 103.6(18) . . ?
C15 C17A C16 111.2(18) . . ?
C16 C17A C18A 105.9(17) . . ?
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
Zn01 N1 2.017(6) . ?
Zn01 N1 2.017(6) 2_656 ?
Zn01 O1 1.920(6) . ?
Zn01 O1 1.920(6) 2_656 ?
O3 C6 1.205(9) . ?
O2 C19 1.210(10) . ?
N1 C1 1.340(10) . ?
N1 C5 1.326(10) . ?
O1 C19 1.246(10) . ?
N2 C2 1.396(10) . ?
N2 C6 1.365(11) . ?
C25 C26 1.464(10) . ?
C25 C25A 1.380(11) . ?
C25 C23A 1.379(11) . ?
C26 C31 1.382(10) . ?
C26 C27 1.397(10) . ?
C2 C1 1.391(10) . ?
C2 C3 1.380(11) . ?
C3 C4 1.375(11) . ?
C9 C7 1.476(12) . ?
C9 C14 1.400(11) . ?
C9 C10 1.382(12) . ?
C25A C23B 1.376(18) . ?
C25A C26A 1.44(4) . ?
C25A F2A 1.303(17) . ?
C31 C30 1.375(11) . ?
C19 C20A 1.585(16) . ?
C19 C20B 1.621(18) . ?
C6 C7 1.526(12) . ?
C4 C5 1.391(11) . ?
C7 C8B 1.60(2) . ?
C7 C8A 1.529(19) . ?
C27 C28 1.360(11) . ?
C14 C13 1.326(14) . ?
C28 C29 1.365(12) . ?
C29 C30 1.391(12) . ?
F1A C23A 1.249(14) . ?
C10 C11 1.351(13) . ?
C23A C3AA 1.54(2) . ?
C23A C22B 1.16(3) . ?
C13 C12 1.336(15) . ?
C32B C20B 1.59(3) . ?
C3AA C24B 1.38(2) . ?
C20A C24B 1.527(19) . ?
C20A C32A 1.474(18) . ?
C24B C23B 1.36(2) . ?
C11 C12 1.399(14) . ?
C12 C15 1.503(17) . ?
C15 C17B 1.50(3) . ?
C15 C17A 1.41(3) . ?
C26A C21B 1.36(4) . ?
C17B C18B 1.49(4) . ?
C17B C16 1.72(4) . ?
C21B C20B 1.52(3) . ?
C21B C22B 1.34(3) . ?
C17A C18A 1.63(3) . ?
C17A C16 1.445(17) . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.579(3)
2 0.421(3)
