#------------------------------------------------------------------------------
#$Date: 2023-08-10 00:54:27 +0300 (Thu, 10 Aug 2023) $
#$Revision: 285599 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/20/7132010.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_7132010
loop_
_publ_author_name
'Li, Hanning'
'Yang, Yang'
'Xu, Jing'
'He, Cheng'
'Duan, Chunying'
_publ_section_title
;
 Mixed-ligand metal−organic frameworks as effective photocatalyst
 for selective oxidation reaction
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC02839A
_journal_year                    2023
_chemical_formula_moiety         'C69 H33 N5 O17 Zn4, 6[CH3CN], 12[H2O]'
_chemical_formula_sum            'C81 H75 N11 O29 Zn4'
_chemical_formula_weight         1928.00
_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_method           SHELXL-2018/3
_audit_update_record
;
2023-08-03 deposited with the CCDC.	2023-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                92.822(3)
_cell_angle_beta                 103.512(4)
_cell_angle_gamma                109.149(3)
_cell_formula_units_Z            1
_cell_length_a                   12.8551(17)
_cell_length_b                   15.617(2)
_cell_length_c                   16.942(2)
_cell_measurement_reflns_used    9411
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.956
_cell_measurement_theta_min      2.346
_cell_volume                     3094.6(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32866
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.346
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6464
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_description       block
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         10907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0525
_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)+(0.0997P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7637
_reflns_number_total             10907
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02839a2.cif
_cod_data_source_block           1
_cod_original_cell_volume        3094.7(7)
_cod_database_code               7132010
_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.
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 270 electrons were 
found in a volume of 1947Å³ in 1 void per unit cell. 
This is consistent with the presence of 
6[CH3CN], 12[H2O] per Formula Unit 
which account for 252 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
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
Zn01 Zn 0.500000 0.500000 1.000000 0.02847(16) Uani 1 2 d S . P . .
Zn02 Zn 0.80906(3) 0.62503(2) 1.03813(3) 0.03252(14) Uani 1 1 d . . . . .
O004 O 0.59515(19) 0.41763(15) 0.99395(17) 0.0480(7) Uani 1 1 d . . . . .
O005 O 0.3717(2) 1.40923(19) 0.90158(16) 0.0554(7) Uani 1 1 d . . . . .
O006 O 0.7818(2) 0.49590(15) 1.02266(19) 0.0560(8) Uani 1 1 d . . . . .
O007 O 1.0325(2) 0.34120(17) 0.9632(2) 0.0588(8) Uani 1 1 d . . . . .
O008 O 0.5571(2) 0.57963(19) 0.91350(17) 0.0591(8) Uani 1 1 d . . . . .
O009 O 0.1989(2) 1.3113(2) 0.86211(19) 0.0688(9) Uani 1 1 d . . . . .
O00A O 0.7375(3) 0.6752(2) 0.9494(2) 0.0720(10) Uani 1 1 d . . . . .
C32 C 0.8270(3) 0.3406(2) 0.9876(2) 0.0369(9) Uani 1 1 d . . . . .
H32 H 0.882560 0.396796 0.988279 0.044 Uiso 1 1 calc R U . . .
C27 C 0.7215(3) 0.3371(2) 0.9951(2) 0.0359(8) Uani 1 1 d . . . . .
C26 C 0.6964(3) 0.4250(2) 1.0046(2) 0.0329(8) Uani 1 1 d . . . . .
C28 C 0.6391(3) 0.2535(2) 0.9959(2) 0.0364(8) Uani 1 1 d . . . . .
H28 H 0.567469 0.251193 1.000291 0.044 Uiso 1 1 calc R U . . .
N2 N 0.4503(4) 1.1107(3) 0.4920(2) 0.0773(13) Uani 1 1 d . . . . .
O00G O 0.9879(3) 0.1943(2) 0.9687(3) 0.1123(16) Uani 1 1 d . . . . .
C34 C 0.5769(3) 0.0832(2) 0.9954(2) 0.0381(9) Uani 1 1 d . . . . .
C29 C 0.6634(3) 0.1731(2) 0.9901(2) 0.0348(8) Uani 1 1 d . . . . .
C19 C 0.3009(3) 1.3406(3) 0.8576(2) 0.0456(9) Uani 1 1 d . . . . .
C31 C 0.8512(3) 0.2615(2) 0.9792(2) 0.0416(9) Uani 1 1 d . . . . .
C1 C 0.6350(4) 0.6469(3) 0.9064(2) 0.0466(10) Uani 1 1 d . . . . .
C30 C 0.7682(3) 0.1783(2) 0.9808(3) 0.0448(10) Uani 1 1 d . . . . .
H30 H 0.784317 0.124801 0.975444 0.054 Uiso 1 1 calc R U . . .
N1 N 0.4860(4) 0.9984(3) 0.6162(2) 0.0773(13) Uani 1 1 d . . . . .
C18 C 0.3338(3) 1.2895(3) 0.7972(2) 0.0446(9) Uani 1 1 d . . . . .
C2 C 0.6080(4) 0.7040(3) 0.8403(2) 0.0528(11) Uani 1 1 d . . . . .
N35 N 0.5837(4) 0.0064(3) 0.9657(4) 0.0928(18) Uani 0.5 1 d . . P . .
C35 C 0.5837(4) 0.0064(3) 0.9657(4) 0.0928(18) Uani 0.5 1 d . . P . .
H35 H 0.642193 0.009223 0.941275 0.111 Uiso 0.5 1 calc R U P . .
C33 C 0.9655(3) 0.2644(3) 0.9697(3) 0.0528(11) Uani 1 1 d . . . . .
C36 C 0.4925(4) 0.0776(3) 1.0305(4) 0.0763(16) Uani 1 1 d . . . . .
C22 C 0.4256(5) 1.1566(3) 0.5518(3) 0.0747(15) Uani 1 1 d . . . . .
C14 C 0.4274(5) 1.1324(3) 0.6299(3) 0.0711(14) Uani 1 1 d . . . . .
C8 C 0.5432(5) 0.8661(3) 0.6500(3) 0.0806(17) Uani 1 1 d . . . . .
C25 C 0.4377(5) 1.1566(3) 0.4255(3) 0.0806(16) Uani 1 1 d . . . . .
C12 C 0.4566(5) 1.0575(3) 0.6604(3) 0.0784(16) Uani 1 1 d . . . . .
C7 C 0.4981(4) 0.6905(4) 0.7974(3) 0.0805(16) Uani 1 1 d . . . . .
H7 H 0.438177 0.645665 0.809872 0.097 Uiso 1 1 calc R U . . .
C5 C 0.5652(6) 0.8084(3) 0.7165(3) 0.0760(16) Uani 1 1 d . . . . .
C20 C 0.4432(4) 1.3072(4) 0.7983(3) 0.0808(16) Uani 1 1 d . . . . .
H20 H 0.499945 1.354306 0.836040 0.097 Uiso 1 1 calc R U . . .
C9 C 0.5059(5) 0.9367(4) 0.6684(3) 0.0845(17) Uani 1 1 d . . . . .
C15 C 0.3947(5) 1.1894(3) 0.6878(3) 0.0631(13) Uani 1 1 d . . . . .
C6 C 0.4742(5) 0.7410(4) 0.7372(3) 0.0970(19) Uani 1 1 d . . . . .
H6 H 0.398843 0.731368 0.709729 0.116 Uiso 1 1 calc R U . . .
C23 C 0.3999(5) 1.2330(3) 0.5225(3) 0.0879(18) Uani 1 1 d . . . . .
H23 H 0.382503 1.275639 0.552228 0.105 Uiso 1 1 calc R U . . .
C17 C 0.2523(5) 1.2227(4) 0.7389(3) 0.097(2) Uani 1 1 d . . . . .
H17 H 0.175473 1.210003 0.736006 0.116 Uiso 1 1 calc R U . . .
C24 C 0.4051(5) 1.2326(3) 0.4452(3) 0.0932(19) Uani 1 1 d . . . . .
H24 H 0.390411 1.273913 0.410427 0.112 Uiso 1 1 calc R U . . .
C10 C 0.4891(6) 0.9612(4) 0.7468(3) 0.118(3) Uani 1 1 d . . . . .
H10 H 0.500422 0.932214 0.793002 0.142 Uiso 1 1 calc R U . . .
C21 C 0.4735(5) 1.2560(4) 0.7438(3) 0.097(2) Uani 1 1 d . . . . .
H21 H 0.550279 1.268663 0.746552 0.116 Uiso 1 1 calc R U . . .
C11 C 0.4549(6) 1.0321(4) 0.7408(3) 0.113(2) Uani 1 1 d . . . . .
H11 H 0.433648 1.060332 0.780874 0.136 Uiso 1 1 calc R U . . .
C3 C 0.6975(5) 0.7699(4) 0.8216(4) 0.102(2) Uani 1 1 d . . . . .
H3 H 0.772299 0.780073 0.850896 0.123 Uiso 1 1 calc R U . . .
C16 C 0.2835(5) 1.1735(4) 0.6840(4) 0.104(2) Uani 1 1 d . . . . .
H16 H 0.227048 1.128904 0.643882 0.124 Uiso 1 1 calc R U . . .
C4 C 0.6752(6) 0.8214(4) 0.7583(4) 0.113(2) Uani 1 1 d . . . . .
H4 H 0.735560 0.864637 0.744787 0.136 Uiso 1 1 calc R U . . .
Zn1 Zn 0.4720(3) 0.9853(3) 0.4930(3) 0.0759(11) Uani 0.5 1 d . . P A -1
O1 O 0.2904(9) 0.8964(7) 0.4407(6) 0.136(3) Uani 0.5 1 d . . P A -1
H1A H 0.189084 0.908983 0.436840 0.204 Uiso 0.5 1 d R U P A -1
H1B H 0.239334 0.809774 0.400408 0.204 Uiso 0.5 1 d R U P A -1
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
O004 Zn01 O004 180.00(13) . 2_667 ?
O004 Zn01 O008 84.76(11) . 2_667 ?
O004 Zn01 O008 95.24(11) 2_667 2_667 ?
O004 Zn01 O008 95.24(11) . . ?
O004 Zn01 O008 84.76(11) 2_667 . ?
O008 Zn01 O008 180.0 2_667 . ?
O004 Zn01 O005 87.72(10) . 1_545 ?
O004 Zn01 O005 92.28(10) 2_667 1_545 ?
O008 Zn01 O005 92.67(11) 2_667 1_545 ?
O008 Zn01 O005 87.33(11) . 1_545 ?
O004 Zn01 O005 92.28(10) . 2_677 ?
O004 Zn01 O005 87.72(10) 2_667 2_677 ?
O008 Zn01 O005 87.33(11) 2_667 2_677 ?
O008 Zn01 O005 92.67(11) . 2_677 ?
O005 Zn01 O005 180.0 1_545 2_677 ?
O00A Zn02 O006 117.50(14) . . ?
O00A Zn02 O007 106.32(13) . 2_767 ?
O006 Zn02 O007 93.62(10) . 2_767 ?
O00A Zn02 O009 105.58(15) . 2_677 ?
O006 Zn02 O009 123.00(14) . 2_677 ?
O007 Zn02 O009 108.73(13) 2_767 2_677 ?
C26 O004 Zn01 138.9(2) . . ?
C19 O005 Zn01 163.6(3) . 1_565 ?
C26 O006 Zn02 135.7(2) . . ?
C33 O007 Zn02 128.1(2) . 2_767 ?
C1 O008 Zn01 141.9(3) . . ?
C19 O009 Zn02 108.3(3) . 2_677 ?
C1 O00A Zn02 129.6(3) . . ?
C27 C32 C31 120.6(3) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C27 C28 120.0(3) . . ?
C32 C27 C26 119.9(3) . . ?
C28 C27 C26 120.1(3) . . ?
O004 C26 O006 128.1(3) . . ?
O004 C26 C27 117.1(3) . . ?
O006 C26 C27 114.8(3) . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C22 N2 C25 105.6(3) . . ?
C22 N2 Zn1 127.3(3) . . ?
C25 N2 Zn1 126.2(3) . . ?
N35 C34 C36 117.8(3) . . ?
N35 C34 C29 119.8(3) . . ?
C36 C34 C29 122.3(3) . . ?
C30 C29 C28 118.6(3) . . ?
C30 C29 C34 121.0(3) . . ?
C28 C29 C34 120.4(3) . . ?
O005 C19 O009 121.4(3) . . ?
O005 C19 C18 120.3(4) . . ?
O009 C19 C18 118.3(4) . . ?
C32 C31 C30 118.8(3) . . ?
C32 C31 C33 121.0(3) . . ?
C30 C31 C33 120.1(3) . . ?
O008 C1 O00A 126.8(3) . . ?
O008 C1 C2 117.9(4) . . ?
O00A C1 C2 115.3(4) . . ?
C29 C30 C31 121.8(3) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C12 N1 C9 105.1(3) . . ?
C12 N1 Zn1 127.8(3) . . ?
C9 N1 Zn1 125.9(3) . . ?
C20 C18 C17 118.2(4) . . ?
C20 C18 C19 121.4(4) . . ?
C17 C18 C19 120.4(4) . . ?
C7 C2 C3 119.5(4) . . ?
C7 C2 C1 122.0(4) . . ?
C3 C2 C1 118.6(4) . . ?
C34 N35 C36 122.3(4) . 2_657 ?
O00G C33 O007 124.3(4) . . ?
O00G C33 C31 119.7(3) . . ?
O007 C33 C31 116.0(3) . . ?
C34 C36 N35 119.8(4) . 2_657 ?
N2 C22 C14 124.7(4) . . ?
N2 C22 C23 109.8(4) . . ?
C14 C22 C23 125.5(4) . . ?
C22 C14 C12 125.7(4) . . ?
C22 C14 C15 117.7(4) . . ?
C12 C14 C15 116.6(4) . . ?
C9 C8 C25 125.6(4) . 2_676 ?
C9 C8 C5 117.4(4) . . ?
C25 C8 C5 117.0(4) 2_676 . ?
N2 C25 C8 125.2(4) . 2_676 ?
N2 C25 C24 109.7(4) . . ?
C8 C25 C24 125.1(4) 2_676 . ?
N1 C12 C14 124.3(4) . . ?
N1 C12 C11 110.9(4) . . ?
C14 C12 C11 124.8(4) . . ?
C6 C7 C2 121.8(5) . . ?
C6 C7 H7 119.1 . . ?
C2 C7 H7 119.1 . . ?
C4 C5 C6 118.9(4) . . ?
C4 C5 C8 119.5(5) . . ?
C6 C5 C8 121.6(5) . . ?
C18 C20 C21 120.9(5) . . ?
C18 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
N1 C9 C8 125.2(4) . . ?
N1 C9 C10 109.3(4) . . ?
C8 C9 C10 125.5(4) . . ?
C21 C15 C16 118.2(4) . . ?
C21 C15 C14 121.4(5) . . ?
C16 C15 C14 120.4(5) . . ?
C7 C6 C5 119.6(5) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C24 C23 C22 107.8(4) . . ?
C24 C23 H23 126.1 . . ?
C22 C23 H23 126.1 . . ?
C18 C17 C16 120.3(5) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C23 C24 C25 107.0(4) . . ?
C23 C24 H24 126.5 . . ?
C25 C24 H24 126.5 . . ?
C11 C10 C9 107.7(4) . . ?
C11 C10 H10 126.2 . . ?
C9 C10 H10 126.2 . . ?
C15 C21 C20 121.3(5) . . ?
C15 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C10 C11 C12 106.9(4) . . ?
C10 C11 H11 126.6 . . ?
C12 C11 H11 126.6 . . ?
C2 C3 C4 119.8(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C15 C16 C17 121.1(5) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C5 C4 C3 120.4(5) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
N1 Zn1 N2 87.9(2) . . ?
N1 Zn1 O1 102.5(3) . . ?
N2 Zn1 O1 98.3(3) . . ?
Zn1 O1 H1A 133.2 . . ?
Zn1 O1 H1B 133.1 . . ?
H1A O1 H1B 93.6 . . ?
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 O004 2.059(2) . ?
Zn01 O004 2.059(2) 2_667 ?
Zn01 O008 2.078(2) 2_667 ?
Zn01 O008 2.078(2) . ?
Zn01 O005 2.112(3) 1_545 ?
Zn01 O005 2.112(3) 2_677 ?
Zn02 O00A 1.913(3) . ?
Zn02 O006 1.924(2) . ?
Zn02 O007 1.936(2) 2_767 ?
Zn02 O009 1.959(3) 2_677 ?
O004 C26 1.236(4) . ?
O005 C19 1.223(4) . ?
O006 C26 1.241(4) . ?
O007 C33 1.254(4) . ?
O008 C1 1.225(4) . ?
O009 C19 1.261(4) . ?
O00A C1 1.264(5) . ?
C32 C27 1.375(4) . ?
C32 C31 1.377(4) . ?
C32 H32 0.9300 . ?
C27 C28 1.388(4) . ?
C27 C26 1.520(4) . ?
C28 C29 1.395(4) . ?
C28 H28 0.9300 . ?
N2 C22 1.367(5) . ?
N2 C25 1.370(5) . ?
N2 Zn1 2.068(6) . ?
O00G C33 1.220(4) . ?
C34 N35 1.315(5) . ?
C34 C36 1.335(5) . ?
C34 C29 1.500(4) . ?
C29 C30 1.368(4) . ?
C19 C18 1.486(5) . ?
C31 C30 1.391(5) . ?
C31 C33 1.502(5) . ?
C1 C2 1.513(5) . ?
C30 H30 0.9300 . ?
N1 C12 1.360(5) . ?
N1 C9 1.384(5) . ?
N1 Zn1 2.046(6) . ?
C18 C20 1.336(5) . ?
C18 C17 1.364(6) . ?
C2 C7 1.372(6) . ?
C2 C3 1.381(6) . ?
N35 C36 1.371(5) 2_657 ?
C22 C14 1.391(6) . ?
C22 C23 1.420(6) . ?
C14 C12 1.426(6) . ?
C14 C15 1.511(5) . ?
C8 C9 1.387(6) . ?
C8 C25 1.407(6) 2_676 ?
C8 C5 1.510(5) . ?
C25 C24 1.432(6) . ?
C12 C11 1.440(6) . ?
C7 C6 1.359(6) . ?
C7 H7 0.9300 . ?
C5 C4 1.369(8) . ?
C5 C6 1.422(7) . ?
C20 C21 1.395(6) . ?
C20 H20 0.9300 . ?
C9 C10 1.448(6) . ?
C15 C21 1.330(7) . ?
C15 C16 1.355(7) . ?
C6 H6 0.9300 . ?
C23 C24 1.326(6) . ?
C23 H23 0.9300 . ?
C17 C16 1.386(6) . ?
C17 H17 0.9300 . ?
C24 H24 0.9300 . ?
C10 C11 1.319(6) . ?
C10 H10 0.9300 . ?
C21 H21 0.9300 . ?
C11 H11 0.9300 . ?
C3 C4 1.405(6) . ?
C3 H3 0.9300 . ?
C16 H16 0.9300 . ?
C4 H4 0.9300 . ?
Zn1 O1 2.224(11) . ?
O1 H1A 1.3668 . ?
O1 H1B 1.3582 . ?
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
C31 C32 C27 C28 1.3(6) . . . . ?
C31 C32 C27 C26 179.8(3) . . . . ?
Zn01 O004 C26 O006 -2.6(7) . . . . ?
Zn01 O004 C26 C27 177.2(3) . . . . ?
Zn02 O006 C26 O004 -3.6(7) . . . . ?
Zn02 O006 C26 C27 176.5(3) . . . . ?
C32 C27 C26 O004 165.3(3) . . . . ?
C28 C27 C26 O004 -16.3(5) . . . . ?
C32 C27 C26 O006 -14.9(5) . . . . ?
C28 C27 C26 O006 163.5(3) . . . . ?
C32 C27 C28 C29 0.7(6) . . . . ?
C26 C27 C28 C29 -177.7(3) . . . . ?
C27 C28 C29 C30 -2.2(6) . . . . ?
C27 C28 C29 C34 176.7(3) . . . . ?
N35 C34 C29 C30 -21.9(6) . . . . ?
C36 C34 C29 C30 157.3(4) . . . . ?
N35 C34 C29 C28 159.2(4) . . . . ?
C36 C34 C29 C28 -21.7(6) . . . . ?
Zn01 O005 C19 O009 88.4(10) 1_565 . . . ?
Zn01 O005 C19 C18 -91.5(10) 1_565 . . . ?
Zn02 O009 C19 O005 -12.6(5) 2_677 . . . ?
Zn02 O009 C19 C18 167.3(3) 2_677 . . . ?
C27 C32 C31 C30 -1.9(6) . . . . ?
C27 C32 C31 C33 179.0(4) . . . . ?
Zn01 O008 C1 O00A 30.2(7) . . . . ?
Zn01 O008 C1 C2 -149.2(3) . . . . ?
Zn02 O00A C1 O008 0.9(7) . . . . ?
Zn02 O00A C1 C2 -179.7(3) . . . . ?
C28 C29 C30 C31 1.7(6) . . . . ?
C34 C29 C30 C31 -177.3(4) . . . . ?
C32 C31 C30 C29 0.3(6) . . . . ?
C33 C31 C30 C29 179.4(4) . . . . ?
O005 C19 C18 C20 11.3(6) . . . . ?
O009 C19 C18 C20 -168.6(4) . . . . ?
O005 C19 C18 C17 -169.0(4) . . . . ?
O009 C19 C18 C17 11.1(6) . . . . ?
O008 C1 C2 C7 9.7(6) . . . . ?
O00A C1 C2 C7 -169.7(4) . . . . ?
O008 C1 C2 C3 -168.6(5) . . . . ?
O00A C1 C2 C3 12.0(6) . . . . ?
C36 C34 N35 C36 0.2(9) . . . 2_657 ?
C29 C34 N35 C36 179.4(5) . . . 2_657 ?
Zn02 O007 C33 O00G -7.3(8) 2_767 . . . ?
Zn02 O007 C33 C31 172.8(3) 2_767 . . . ?
C32 C31 C33 O00G 174.4(5) . . . . ?
C30 C31 C33 O00G -4.7(7) . . . . ?
C32 C31 C33 O007 -5.6(6) . . . . ?
C30 C31 C33 O007 175.3(4) . . . . ?
N35 C34 C36 N35 -0.2(9) . . . 2_657 ?
C29 C34 C36 N35 -179.4(4) . . . 2_657 ?
C25 N2 C22 C14 179.6(6) . . . . ?
Zn1 N2 C22 C14 10.0(9) . . . . ?
C25 N2 C22 C23 -1.3(7) . . . . ?
Zn1 N2 C22 C23 -170.8(4) . . . . ?
N2 C22 C14 C12 1.1(10) . . . . ?
C23 C22 C14 C12 -177.9(6) . . . . ?
N2 C22 C14 C15 -178.4(5) . . . . ?
C23 C22 C14 C15 2.6(9) . . . . ?
C22 N2 C25 C8 178.7(6) . . . 2_676 ?
Zn1 N2 C25 C8 -11.5(9) . . . 2_676 ?
C22 N2 C25 C24 0.3(7) . . . . ?
Zn1 N2 C25 C24 170.0(4) . . . . ?
C9 N1 C12 C14 -179.3(6) . . . . ?
Zn1 N1 C12 C14 -10.9(9) . . . . ?
C9 N1 C12 C11 -1.5(7) . . . . ?
Zn1 N1 C12 C11 166.9(4) . . . . ?
C22 C14 C12 N1 -0.7(10) . . . . ?
C15 C14 C12 N1 178.8(5) . . . . ?
C22 C14 C12 C11 -178.2(6) . . . . ?
C15 C14 C12 C11 1.3(9) . . . . ?
C3 C2 C7 C6 -0.6(9) . . . . ?
C1 C2 C7 C6 -178.9(5) . . . . ?
C9 C8 C5 C4 -103.7(7) . . . . ?
C25 C8 C5 C4 76.3(8) 2_676 . . . ?
C9 C8 C5 C6 76.0(7) . . . . ?
C25 C8 C5 C6 -104.0(6) 2_676 . . . ?
C17 C18 C20 C21 -2.8(8) . . . . ?
C19 C18 C20 C21 177.0(5) . . . . ?
C12 N1 C9 C8 -177.0(6) . . . . ?
Zn1 N1 C9 C8 14.3(9) . . . . ?
C12 N1 C9 C10 -0.8(7) . . . . ?
Zn1 N1 C9 C10 -169.5(5) . . . . ?
C25 C8 C9 N1 -2.7(11) 2_676 . . . ?
C5 C8 C9 N1 177.3(6) . . . . ?
C25 C8 C9 C10 -178.4(7) 2_676 . . . ?
C5 C8 C9 C10 1.7(10) . . . . ?
C22 C14 C15 C21 -97.6(7) . . . . ?
C12 C14 C15 C21 82.9(7) . . . . ?
C22 C14 C15 C16 82.6(7) . . . . ?
C12 C14 C15 C16 -96.9(7) . . . . ?
C2 C7 C6 C5 1.3(9) . . . . ?
C4 C5 C6 C7 -0.4(9) . . . . ?
C8 C5 C6 C7 179.9(5) . . . . ?
N2 C22 C23 C24 1.9(8) . . . . ?
C14 C22 C23 C24 -179.0(6) . . . . ?
C20 C18 C17 C16 1.5(9) . . . . ?
C19 C18 C17 C16 -178.3(5) . . . . ?
C22 C23 C24 C25 -1.6(8) . . . . ?
N2 C25 C24 C23 0.9(8) . . . . ?
C8 C25 C24 C23 -177.6(6) 2_676 . . . ?
N1 C9 C10 C11 3.0(9) . . . . ?
C8 C9 C10 C11 179.2(7) . . . . ?
C16 C15 C21 C20 1.2(9) . . . . ?
C14 C15 C21 C20 -178.6(5) . . . . ?
C18 C20 C21 C15 1.5(9) . . . . ?
C9 C10 C11 C12 -3.7(9) . . . . ?
N1 C12 C11 C10 3.4(8) . . . . ?
C14 C12 C11 C10 -178.8(7) . . . . ?
C7 C2 C3 C4 -0.9(9) . . . . ?
C1 C2 C3 C4 177.5(5) . . . . ?
C21 C15 C16 C17 -2.5(9) . . . . ?
C14 C15 C16 C17 177.3(5) . . . . ?
C18 C17 C16 C15 1.2(10) . . . . ?
C6 C5 C4 C3 -1.1(10) . . . . ?
C8 C5 C4 C3 178.6(5) . . . . ?
C2 C3 C4 C5 1.7(10) . . . . ?
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 -0.794 -0.689 -0.133 1947.4 270.3 '6 CH3CN,12 H2O'
