#------------------------------------------------------------------------------
#$Date: 2023-05-05 02:29:24 +0200 (Fri 05 de May de 2023) $
#$Revision: 283106 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/13/7131309.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_7131309
loop_
_publ_author_name
'Hou, Leixin'
'Jing, Xu'
'Huang, Huilin'
'Duan, Chunying'
_publ_section_title
;
 Integrating a fluorinated photoactive chromophore into metal-organic
 frameworks for selective trifluoroethylation of styrenes.
;
_journal_issue                   23
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3407
_journal_page_last               3410
_journal_paper_doi               10.1039/d3cc00257h
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C66 H50 F4 N4 O10 Zn2'
_chemical_formula_sum            'C66 H50 F4 N4 O10 Zn2'
_chemical_formula_weight         1265.84
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-06-27 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.6440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.6596(10)
_cell_length_b                   10.1234(5)
_cell_length_c                   15.4018(7)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.23
_cell_volume                     3338.8(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200.0
_diffrn_measured_fraction_theta_full 0.834
_diffrn_measured_fraction_theta_max 0.850
_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  0.0371
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.834
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20576
_diffrn_reflns_point_group_measured_fraction_full 0.834
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.062
_diffrn_reflns_theta_min         2.416
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6965
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0928 before and 0.0496 after correction.
The Ratio of minimum to maximum transmission is 0.9346.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.781
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5033
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      0.774
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1105
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3839
_reflns_number_total             5033
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00257h2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7131309.cif.'
_cod_database_code               7131309
_shelxl_version_number           2013-2
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 F1, C7
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C2, C7
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 Zn1, O2
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C16(H16), C22(H22), C13(H13), C21(H21), C9(H9), C10(H10),
 C18(H18), C19(H19), C4(H4), C25(H25), C24(H24), C3(H3), C6(H6), C29(H29)
3.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C)
;
_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 -0.03875(2) 0.37413(3) 0.56044(2) 0.03030(13) Uani 1 1 d . U . . .
O3 O 0.03169(8) 0.59318(17) 0.56720(11) 0.0318(4) Uani 1 1 d . U . . .
O4 O 0.04750(9) 0.39465(19) 0.62390(13) 0.0410(5) Uani 1 1 d . U . . .
O5 O -0.05373(9) 0.18054(19) 0.54658(13) 0.0409(5) Uani 1 1 d . U . . .
N1 N 0.49638(9) 0.8252(2) 0.85606(14) 0.0300(5) Uani 1 1 d . U . . .
C14 C 0.49930(10) 0.9133(2) 0.92976(15) 0.0239(5) Uani 1 1 d . U . . .
O1 O 0.91492(11) 0.4141(3) 0.68575(19) 0.0669(7) Uani 1 1 d . U . . .
C12 C 0.54990(11) 0.7622(2) 0.73459(16) 0.0280(5) Uani 1 1 d . U . . .
H12 H 0.5118 0.7692 0.6953 0.034 Uiso 1 1 calc R . . . .
C8 C 0.66064(11) 0.7123(2) 0.75863(16) 0.0270(5) Uani 1 1 d . U . . .
O2 O 0.88380(11) 0.4881(2) 0.55515(16) 0.0610(6) Uani 1 1 d . U . . .
C15 C 0.53224(11) 1.0325(3) 0.93085(15) 0.0283(5) Uani 1 1 d . U . . .
H15 H 0.5540 1.0552 0.8838 0.034 Uiso 1 1 calc R . . . .
N2 N -0.06218(12) -0.0322(2) 0.57884(18) 0.0473(6) Uani 1 1 d . U . . .
C17 C 0.43740(11) 0.7756(2) 0.82014(15) 0.0259(5) Uani 1 1 d . U . . .
C11 C 0.55115(11) 0.7907(2) 0.82291(16) 0.0249(5) Uani 1 1 d . U . . .
C16 C 0.46757(11) 0.8830(2) 0.99804(16) 0.0298(5) Uani 1 1 d . U . . .
H16 H 0.4450 0.8024 0.9966 0.036 Uiso 1 1 calc R . . . .
C22 C 0.42814(12) 0.6423(2) 0.79633(17) 0.0308(5) Uani 1 1 d . U . . .
H22 H 0.4627 0.5835 0.8024 0.037 Uiso 1 1 calc R . . . .
C30 C 0.06594(11) 0.5092(2) 0.61098(16) 0.0277(5) Uani 1 1 d . U . . .
C13 C 0.60396(12) 0.7234(2) 0.70331(16) 0.0302(5) Uani 1 1 d . U . . .
H13 H 0.6022 0.7041 0.6426 0.036 Uiso 1 1 calc R . . . .
C26 C 0.13029(11) 0.5496(3) 0.65032(16) 0.0310(5) Uani 1 1 d . U . . .
C20 C 0.31670(11) 0.6792(2) 0.75425(17) 0.0301(5) Uani 1 1 d . U . . .
C5 C 0.71773(12) 0.6628(2) 0.72595(18) 0.0319(6) Uani 1 1 d . U . . .
C21 C 0.36911(12) 0.5962(3) 0.76408(18) 0.0346(6) Uani 1 1 d . U . . .
H21 H 0.3639 0.5058 0.7481 0.042 Uiso 1 1 calc R . . . .
C9 C 0.66166(12) 0.7455(3) 0.84628(17) 0.0340(6) Uani 1 1 d . U . . .
H9 H 0.7002 0.7419 0.8850 0.041 Uiso 1 1 calc R . . . .
C10 C 0.60892(13) 0.7832(3) 0.87863(17) 0.0348(6) Uani 1 1 d . U . . .
H10 H 0.6112 0.8044 0.9391 0.042 Uiso 1 1 calc R . . . .
C2 C 0.82386(12) 0.5516(3) 0.6648(2) 0.0402(6) Uani 1 1 d . U . . .
C23 C 0.25288(12) 0.6326(3) 0.71787(18) 0.0335(6) Uani 1 1 d . U . . .
C18 C 0.38533(13) 0.8576(3) 0.8104(2) 0.0398(7) Uani 1 1 d . U . . .
H18 H 0.3902 0.9480 0.8263 0.048 Uiso 1 1 calc R . . . .
C31 C -0.04356(13) 0.0891(3) 0.60221(19) 0.0382(6) Uani 1 1 d . U . . .
C19 C 0.32755(13) 0.8106(3) 0.7785(2) 0.0409(7) Uani 1 1 d . U . . .
H19 H 0.2932 0.8699 0.7725 0.049 Uiso 1 1 calc R . . . .
C4 C 0.76453(13) 0.5966(3) 0.78276(19) 0.0385(6) Uani 1 1 d . U . . .
H4 H 0.7606 0.5866 0.8430 0.046 Uiso 1 1 calc R . . . .
F2 F 0.15895(11) 0.3401(2) 0.7099(2) 0.1116(12) Uani 1 1 d . U . . .
F1 F 0.78314(14) 0.6415(3) 0.52685(17) 0.1054(10) Uani 1 1 d . U . . .
C28 C 0.17504(14) 0.4639(3) 0.6950(2) 0.0488(8) Uani 1 1 d . U . . .
C25 C 0.14964(13) 0.6798(3) 0.64328(18) 0.0380(6) Uani 1 1 d . U . . .
H25 H 0.1207 0.7428 0.6155 0.046 Uiso 1 1 calc R . . . .
C24 C 0.20907(14) 0.7198(3) 0.67516(19) 0.0406(7) Uani 1 1 d . U . . .
H24 H 0.2206 0.8092 0.6679 0.049 Uiso 1 1 calc R . . . .
C7 C 0.77870(15) 0.6214(3) 0.6102(2) 0.0494(8) Uani 1 1 d . U . . .
C3 C 0.81609(12) 0.5461(3) 0.75155(19) 0.0392(6) Uani 1 1 d . U . . .
H3 H 0.8478 0.5054 0.7921 0.047 Uiso 1 1 calc R . . . .
C1 C 0.87834(14) 0.4793(3) 0.6337(2) 0.0474(7) Uani 1 1 d . U . . .
C6 C 0.72631(14) 0.6755(3) 0.63994(19) 0.0444(7) Uani 1 1 d . U . . .
H6 H 0.6962 0.7217 0.6000 0.053 Uiso 1 1 calc R . . . .
C33 C -0.09413(18) -0.0592(3) 0.4911(3) 0.0640(9) Uani 1 1 d . U . . .
H33A H -0.1391 -0.0461 0.4894 0.096 Uiso 1 1 calc GR . . . .
H33B H -0.0861 -0.1507 0.4752 0.096 Uiso 1 1 calc GR . . . .
H33C H -0.0787 0.0009 0.4493 0.096 Uiso 1 1 calc GR . . . .
C29 C 0.23413(14) 0.5037(3) 0.7284(3) 0.0502(8) Uani 1 1 d . U . . .
H29 H 0.2626 0.4423 0.7592 0.060 Uiso 1 1 calc R . . . .
C32 C -0.01194(18) 0.1195(3) 0.6924(2) 0.0552(8) Uani 1 1 d . U . . .
H32A H 0.0257 0.1719 0.6890 0.083 Uiso 1 1 calc GR . . . .
H32B H -0.0002 0.0368 0.7237 0.083 Uiso 1 1 calc GR . . . .
H32C H -0.0404 0.1696 0.7238 0.083 Uiso 1 1 calc GR . . . .
C34 C -0.0532(2) -0.1473(3) 0.6373(3) 0.0808(13) Uani 1 1 d . U . . .
H34A H -0.0090 -0.1544 0.6626 0.121 Uiso 1 1 calc GR . . . .
H34B H -0.0661 -0.2275 0.6038 0.121 Uiso 1 1 calc GR . . . .
H34C H -0.0784 -0.1369 0.6846 0.121 Uiso 1 1 calc GR . . . .
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
O3 Zn1 O1 151.40(8) 3_566 1_455 ?
O3 Zn1 O2 92.92(9) 3_566 1_455 ?
O3 Zn1 C1 122.29(10) 3_566 1_455 ?
O4 Zn1 O3 104.98(8) . 3_566 ?
O4 Zn1 O5 106.36(8) . . ?
O4 Zn1 O1 93.69(8) . 1_455 ?
O4 Zn1 O2 132.23(9) . 1_455 ?
O4 Zn1 C1 114.84(9) . 1_455 ?
O5 Zn1 O3 95.26(8) . 3_566 ?
O5 Zn1 O1 100.09(9) . 1_455 ?
O5 Zn1 O2 115.78(9) . 1_455 ?
O5 Zn1 C1 110.56(9) . 1_455 ?
O1 Zn1 C1 29.24(10) 1_455 1_455 ?
O2 Zn1 O1 58.67(10) 1_455 1_455 ?
O2 Zn1 C1 29.44(10) 1_455 1_455 ?
C30 O3 Zn1 120.52(15) . 3_566 ?
C30 O4 Zn1 108.53(16) . . ?
C31 O5 Zn1 129.92(19) . . ?
C17 N1 C14 117.52(18) . . ?
C11 N1 C14 120.12(19) . . ?
C11 N1 C17 122.36(19) . . ?
C15 C14 N1 120.4(2) . . ?
C16 C14 N1 119.8(2) . . ?
C16 C14 C15 119.7(2) . . ?
C1 O1 Zn1 82.5(2) . 1_655 ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C13 C8 C5 121.4(2) . . ?
C9 C8 C13 117.4(2) . . ?
C9 C8 C5 121.1(2) . . ?
C1 O2 Zn1 96.9(2) . 1_655 ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(2) 3_677 . ?
C16 C15 H15 120.6 3_677 . ?
C31 N2 C33 120.7(3) . . ?
C31 N2 C34 124.2(3) . . ?
C33 N2 C34 115.1(3) . . ?
C22 C17 N1 122.1(2) . . ?
C18 C17 N1 120.2(2) . . ?
C18 C17 C22 117.6(2) . . ?
N1 C11 C10 120.9(2) . . ?
C12 C11 N1 121.0(2) . . ?
C12 C11 C10 118.1(2) . . ?
C14 C16 C15 121.5(2) . 3_677 ?
C14 C16 H16 119.2 . . ?
C15 C16 H16 119.2 3_677 . ?
C17 C22 H22 119.8 . . ?
C21 C22 C17 120.5(2) . . ?
C21 C22 H22 119.8 . . ?
O3 C30 C26 118.2(2) . . ?
O4 C30 O3 122.4(2) . . ?
O4 C30 C26 119.4(2) . . ?
C12 C13 C8 121.6(2) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
C28 C26 C30 124.4(2) . . ?
C25 C26 C30 120.2(2) . . ?
C25 C26 C28 115.5(2) . . ?
C21 C20 C23 122.8(2) . . ?
C19 C20 C21 116.3(2) . . ?
C19 C20 C23 120.9(2) . . ?
C4 C5 C8 120.5(2) . . ?
C6 C5 C8 122.3(2) . . ?
C6 C5 C4 117.1(2) . . ?
C22 C21 C20 121.8(2) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.0(2) . . ?
C10 C9 H9 119.0 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.5(2) . . ?
C9 C10 H10 119.8 . . ?
C7 C2 C1 124.3(3) . . ?
C3 C2 C7 115.7(2) . . ?
C3 C2 C1 119.9(3) . . ?
C24 C23 C20 120.5(2) . . ?
C29 C23 C20 121.8(2) . . ?
C29 C23 C24 117.6(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(2) . . ?
C19 C18 H18 119.4 . . ?
O5 C31 N2 118.8(3) . . ?
O5 C31 C32 119.6(3) . . ?
N2 C31 C32 121.6(3) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 C20 122.7(2) . . ?
C18 C19 H19 118.7 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
F2 C28 C26 119.2(3) . . ?
F2 C28 C29 117.9(3) . . ?
C29 C28 C26 122.8(3) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 C26 122.0(2) . . ?
C24 C25 H25 119.0 . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.4(3) . . ?
C25 C24 H24 119.3 . . ?
C2 C7 C6 122.4(3) . . ?
F1 C7 C2 121.5(3) . . ?
F1 C7 C6 116.1(3) . . ?
C2 C3 C4 123.2(3) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
O1 C1 Zn1 68.24(18) . 1_655 ?
O1 C1 O2 121.9(3) . . ?
O1 C1 C2 120.4(3) . . ?
O2 C1 Zn1 53.67(15) . 1_655 ?
O2 C1 C2 117.7(3) . . ?
C2 C1 Zn1 171.3(2) . 1_655 ?
C5 C6 C7 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
N2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C23 C29 H29 119.7 . . ?
C28 C29 C23 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C34 H34A 109.5 . . ?
N2 C34 H34B 109.5 . . ?
N2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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 O3 2.0218(17) 3_566 ?
Zn1 O4 1.9849(19) . ?
Zn1 O5 1.993(2) . ?
Zn1 O1 2.340(3) 1_455 ?
Zn1 O2 2.027(2) 1_455 ?
Zn1 C1 2.498(3) 1_455 ?
O3 Zn1 2.0219(17) 3_566 ?
O3 C30 1.256(3) . ?
O4 C30 1.252(3) . ?
O5 C31 1.258(3) . ?
N1 C14 1.438(3) . ?
N1 C17 1.406(3) . ?
N1 C11 1.404(3) . ?
C14 C15 1.401(3) . ?
C14 C16 1.375(4) . ?
O1 Zn1 2.340(3) 1_655 ?
O1 C1 1.231(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.387(3) . ?
C12 C13 1.388(4) . ?
C8 C13 1.390(4) . ?
C8 C5 1.490(4) . ?
C8 C9 1.388(4) . ?
O2 Zn1 2.027(2) 1_655 ?
O2 C1 1.237(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(3) 3_677 ?
N2 C31 1.326(4) . ?
N2 C33 1.449(5) . ?
N2 C34 1.468(4) . ?
C17 C22 1.404(3) . ?
C17 C18 1.390(4) . ?
C11 C10 1.409(4) . ?
C16 C15 1.389(3) 3_677 ?
C16 H16 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.382(4) . ?
C30 C26 1.491(3) . ?
C13 H13 0.9500 . ?
C26 C28 1.402(4) . ?
C26 C25 1.392(4) . ?
C20 C21 1.402(4) . ?
C20 C23 1.488(4) . ?
C20 C19 1.392(4) . ?
C5 C4 1.406(4) . ?
C5 C6 1.371(4) . ?
C21 H21 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.368(4) . ?
C10 H10 0.9500 . ?
C2 C7 1.384(5) . ?
C2 C3 1.373(4) . ?
C2 C1 1.525(4) . ?
C23 C24 1.387(4) . ?
C23 C29 1.384(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.360(4) . ?
C31 C32 1.485(5) . ?
C19 H19 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.379(4) . ?
F2 C28 1.330(4) . ?
F1 C7 1.318(4) . ?
C28 C29 1.366(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.368(4) . ?
C24 H24 0.9500 . ?
C7 C6 1.398(4) . ?
C3 H3 0.9500 . ?
C1 Zn1 2.498(3) 1_655 ?
C6 H6 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C29 H29 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 1.000 405.5 106.5 ?
2 0.500 1.000 0.500 405.5 106.5 ?
