#------------------------------------------------------------------------------
#$Date: 2019-11-23 22:48:04 +0200 (Sat, 23 Nov 2019) $
#$Revision: 235429 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/63/7236345.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_7236345
loop_
_publ_author_name
'Lv, Rui'
'Wang, Jingyao'
'Zhang, Yanping'
'Li, Hui'
'Yang, Linyan'
'Liao, Shengyun'
'Gu, Wen'
'Liu, Xin'
_publ_section_title
;
 An amino-decorated dual-functional metal--organic framework for highly
 selective sensing of Cr(iii) and Cr(vi) ions and detection of
 nitroaromatic explosives
;
_journal_issue                   40
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              15494
_journal_paper_doi               10.1039/C6TA05965A
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         '0.25(C164 H136 N24 O48 Zn8), 4(H2 O)'
_chemical_formula_sum            'C41 H42 N6 O16 Zn2'
_chemical_formula_weight         1005.55
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-08-23
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-08-31 deposited with the CCDC.
2016-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.89(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1422(18)
_cell_length_b                   25.938(5)
_cell_length_c                   20.301(4)
_cell_measurement_reflns_used    5525
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.8904
_cell_measurement_theta_min      1.8753
_cell_volume                     4710.7(17)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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
;
????
;
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
scan:
	Number of images: 90
	           Slice: -120.0000 - 60.0000
	     Image width: 2.0000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 50.0429
	          2theta: -29.8764
scan:
	Number of images: 80
	           Slice: -120.0000 - 40.0000
	     Image width: 2.0000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 50.0429
	          2theta: -29.8764
scan:
	Number of images: 70
	           Slice: -120.0000 - 20.0000
	     Image width: 2.0000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 50.0429
	          2theta: -29.8764
;
_diffrn_measurement_device
;
Saturn70 (4x4 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0111
_diffrn_orient_matrix_UB_12      -0.0633
_diffrn_orient_matrix_UB_13      0.0915
_diffrn_orient_matrix_UB_21      -0.0355
_diffrn_orient_matrix_UB_22      0.0100
_diffrn_orient_matrix_UB_23      0.0112
_diffrn_orient_matrix_UB_31      -0.0175
_diffrn_orient_matrix_UB_32      -0.0444
_diffrn_orient_matrix_UB_33      -0.0159
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18152
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.05
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           16.0000
_diffrn_source_power             0.8000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8509
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.082
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4141
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0543
_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)+(0.0850P)²+16.1292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                3588
_reflns_number_total             4141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ta05965a2.cif
_cod_data_source_block           tpom+znnh2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4710.6(16)
_cod_database_code               7236345
_diffrn_number_total             5761
_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 O(H,H) groups
2. Restrained distances
 H3A-H7A
 2.2 with sigma of 0.02
 O2AA-H2AB
 0.85 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O2AA) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of
0.0005
4. Others
 Fixed Sof: N4(0.5) H4A(0.5) H4B(0.5) N3(0.5) H3A(0.5) H3B(0.5) O2AA(0.5)
 H2AA(0.5) O0AA(0.5) H0AA(0.5) H0AB(0.5)
5.a Riding coordinates:
 O2AA(H2AA,H2AB), O0AA(H0AA,H0AB)
5.b Free rotating group:
 O7(H7A,H7B)
5.c Rotating group:
 N4(H4A,H4B), N3(H3A,H3B)
5.d Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C6(H6A,H6B)
5.e Aromatic/amide H refined with riding coordinates:
 C21(H21), C17(H17), C10(H10), C12(H12), C13(H13), C4(H4), C5(H5), C2(H2),
 C1(H1), C11(H11)
;
_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+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 '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_calc_flag
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.27152(5) 0.622147(16) 0.51487(2) 0.01627(18) Uani 1 d 1 . . .
O3 O 0.4539(3) 0.66297(10) 0.52207(15) 0.0249(6) Uani 1 d 1 . . .
O4 O 0.6066(4) 0.61620(11) 0.47388(18) 0.0354(8) Uani 1 d 1 . . .
O6 O 0.5023(3) 0.28215(10) 0.81930(14) 0.0212(6) Uani 1 d 1 . . .
O1 O 0.1677(3) 0.62861(10) 0.42080(14) 0.0251(6) Uani 1 d 1 . . .
N2 N 0.3286(4) 0.17210(12) 0.92995(16) 0.0199(7) Uani 1 d 1 . . .
O5 O 0.4861(3) 0.42654(11) 0.67483(15) 0.0243(6) Uani 1 d 1 . . .
O2 O 0.1149(4) 0.54587(12) 0.42751(15) 0.0388(8) Uani 1 d 1 . . .
N1 N 0.3288(4) 0.55663(12) 0.56617(16) 0.0183(7) Uani 1 d 1 . . .
C14 C 0.4403(4) 0.24744(14) 0.85559(19) 0.0181(8) Uani 1 d 1 . . .
C8 C 0.4081(4) 0.32392(14) 0.78873(19) 0.0179(8) Uani 1 d 1 . . .
H8A H 0.3759 0.3445 0.8231 0.021 Uiso 1 calc 1 R . .
H8B H 0.3201 0.3105 0.7585 0.021 Uiso 1 calc 1 R . .
C21 C 0.6293(4) 0.74903(14) 0.5310(2) 0.0204(8) Uani 1 d 1 . . .
H21 H 0.5484 0.7482 0.5522 0.024 Uiso 1 calc 1 R . .
C19 C 0.5702(4) 0.65741(15) 0.49744(19) 0.0198(8) Uani 1 d 1 . . .
C17 C 0.0271(5) 0.63263(15) 0.2842(2) 0.0217(8) Uani 1 d 1 . . .
H17 H 0.0453 0.6638 0.3072 0.026 Uiso 1 calc 1 R . .
C10 C 0.3184(5) 0.25809(15) 0.8835(2) 0.0251(9) Uani 1 d 1 . . .
H10 H 0.2716 0.2901 0.8777 0.030 Uiso 1 calc 1 R . .
C12 C 0.4490(4) 0.16318(16) 0.9024(2) 0.0231(9) Uani 1 d 1 . . .
H12 H 0.4947 0.1310 0.9090 0.028 Uiso 1 calc 1 R . .
C7 C 0.5000 0.3565(2) 0.7500 0.0170(11) Uani 1 d 2 S T P
C15 C 0.1161(4) 0.58570(16) 0.3945(2) 0.0211(9) Uani 1 d 1 . . .
C3 C 0.4261(4) 0.46759(15) 0.63898(19) 0.0194(8) Uani 1 d 1 . . .
C20 C 0.6652(4) 0.70465(14) 0.49898(18) 0.0181(8) Uani 1 d 1 . . .
C22 C 0.7891(4) 0.70529(15) 0.46780(19) 0.0200(8) Uani 1 d 1 . . .
C16 C 0.0554(4) 0.58578(15) 0.31988(19) 0.0197(8) Uani 1 d 1 . . .
C13 C 0.5071(5) 0.19909(15) 0.8653(2) 0.0246(9) Uani 1 d 1 . . .
H13 H 0.5897 0.1913 0.8470 0.029 Uiso 1 calc 1 R . .
C4 C 0.5282(5) 0.50115(17) 0.6192(3) 0.0336(11) Uani 1 d 1 . . .
H4 H 0.6301 0.4942 0.6300 0.040 Uiso 1 calc 1 R . .
C5 C 0.4758(5) 0.54453(17) 0.5835(2) 0.0313(10) Uani 1 d 1 . . .
H5 H 0.5446 0.5668 0.5706 0.038 Uiso 1 calc 1 R . .
C2 C 0.2747(4) 0.47899(15) 0.6206(2) 0.0204(8) Uani 1 d 1 . . .
H2 H 0.2036 0.4572 0.6324 0.024 Uiso 1 calc 1 R . .
C1 C 0.2323(4) 0.52354(15) 0.5843(2) 0.0207(8) Uani 1 d 1 . . .
H1 H 0.1308 0.5309 0.5718 0.025 Uiso 1 calc 1 R . .
C6 C 0.3917(4) 0.39088(14) 0.70068(19) 0.0178(8) Uani 1 d 1 . . .
H6A H 0.3333 0.3704 0.6646 0.021 Uiso 1 calc 1 R . .
H6B H 0.3241 0.4090 0.7238 0.021 Uiso 1 calc 1 R . .
C11 C 0.2681(5) 0.21988(16) 0.9203(2) 0.0268(9) Uani 1 d 1 . . .
H11 H 0.1872 0.2274 0.9400 0.032 Uiso 1 calc 1 R . .
C18 C 0.0277(4) 0.53884(15) 0.2850(2) 0.0225(9) Uani 1 d 1 . . .
N4 N 0.8391(7) 0.6629(3) 0.4379(3) 0.0224(15) Uani 0.50 d 1 . . .
H4A H 0.7707 0.6394 0.4303 0.027 Uiso 0.50 d 1 GR . .
H4B H 0.8599 0.6722 0.4000 0.027 Uiso 0.50 d 1 GR . .
N3 N 0.0528(9) 0.4904(3) 0.3087(4) 0.0359(19) Uani 0.50 d 1 . . .
H3A H 0.1296 0.4903 0.3416 0.043 Uiso 0.50 d 1 DGR . .
H3B H -0.0239 0.4793 0.3231 0.043 Uiso 0.50 d 1 GR . .
O7 O 0.1568(4) 0.43942(14) 0.4403(3) 0.0666(14) Uani 1 d 1 . . .
H7A H 0.1687 0.4714 0.4491 0.100 Uiso 1 d 1 DG . .
H7B H 0.2345 0.4230 0.4595 0.100 Uiso 1 d 1 G . .
O2AA O 0.5966(18) 0.3734(5) 0.2418(9) 0.137(5) Uani 0.50 d 1 D U .
H2AA H 0.6905 0.3591 0.2494 0.206 Uiso 0.50 d 1 R . .
H2AB H 0.5000 0.3534 0.2500 0.206 Uiso 1 d 2 DRS T P
O0AA O 0.1053(14) 0.4090(4) 0.2900(6) 0.093(3) Uani 0.50 d 1 . . .
H0AA H 0.0808 0.4021 0.3272 0.140 Uiso 0.50 d 1 R . .
H0AB H 0.1965 0.4011 0.2924 0.140 Uiso 0.50 d 1 R . .
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
O3 Zn1 O1 105.14(13) . .
O3 Zn1 N2 94.99(12) . 4_556
O3 Zn1 N1 107.02(13) . .
O1 Zn1 N2 107.34(12) . 4_556
O1 Zn1 N1 126.99(12) . .
N1 Zn1 N2 110.50(13) . 4_556
C19 O3 Zn1 132.7(3) . .
C14 O6 C8 116.8(3) . .
C15 O1 Zn1 113.2(2) . .
C12 N2 Zn1 127.7(3) . 4_546
C12 N2 C11 116.1(3) . .
C11 N2 Zn1 116.2(3) . 4_546
C3 O5 C6 120.0(3) . .
C5 N1 Zn1 118.1(3) . .
C1 N1 Zn1 124.8(3) . .
C1 N1 C5 117.1(3) . .
O6 C14 C10 123.6(3) . .
O6 C14 C13 117.0(3) . .
C10 C14 C13 119.4(4) . .
O6 C8 H8A 110.3 . .
O6 C8 H8B 110.3 . .
O6 C8 C7 107.2(3) . .
H8A C8 H8B 108.5 . .
C7 C8 H8A 110.3 . .
C7 C8 H8B 110.3 . .
C20 C21 H21 118.9 . .
C20 C21 C22 122.1(4) . 7_666
C22 C21 H21 118.9 7_666 .
O3 C19 C20 115.3(3) . .
O4 C19 O3 124.0(4) . .
O4 C19 C20 120.7(4) . .
C17 C17 H17 119.7 2 .
C17 C17 C16 120.5(2) 2 .
C16 C17 H17 119.7 . .
C14 C10 H10 121.1 . .
C11 C10 C14 117.9(4) . .
C11 C10 H10 121.0 . .
N2 C12 H12 118.3 . .
N2 C12 C13 123.4(4) . .
C13 C12 H12 118.3 . .
C8 C7 C8 112.4(4) 2_656 .
C8 C7 C6 109.6(2) 2_656 .
C8 C7 C6 108.0(2) . .
C8 C7 C6 109.6(2) . 2_656
C8 C7 C6 108.0(2) 2_656 2_656
C6 C7 C6 109.3(4) . 2_656
O1 C15 C16 116.5(3) . .
O2 C15 O1 123.1(4) . .
O2 C15 C16 120.4(4) . .
O5 C3 C4 115.4(4) . .
O5 C3 C2 126.0(4) . .
C2 C3 C4 118.6(4) . .
C21 C20 C19 119.6(4) . .
C21 C20 C22 119.3(3) . .
C22 C20 C19 121.1(3) . .
C21 C22 C20 118.6(3) 7_666 .
N4 C22 C21 117.4(4) . 7_666
N4 C22 C20 124.0(4) . .
C17 C16 C15 120.6(4) . .
C18 C16 C17 119.6(4) . .
C18 C16 C15 119.8(4) . .
C14 C13 H13 120.6 . .
C12 C13 C14 118.8(4) . .
C12 C13 H13 120.6 . .
C3 C4 H4 120.5 . .
C5 C4 C3 118.9(4) . .
C5 C4 H4 120.5 . .
N1 C5 C4 123.2(4) . .
N1 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
C3 C2 H2 120.8 . .
C1 C2 C3 118.4(4) . .
C1 C2 H2 120.8 . .
N1 C1 C2 123.8(4) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
O5 C6 C7 104.8(3) . .
O5 C6 H6A 110.8 . .
O5 C6 H6B 110.8 . .
C7 C6 H6A 110.8 . .
C7 C6 H6B 110.8 . .
H6A C6 H6B 108.9 . .
N2 C11 C10 124.4(4) . .
N2 C11 H11 117.8 . .
C10 C11 H11 117.8 . .
C16 C18 C18 119.9(2) . 2
N3 C18 C16 128.9(5) . .
N3 C18 C18 111.1(4) . 2
C22 N4 H4A 110.4 . .
C22 N4 H4B 108.8 . .
H4A N4 H4B 108.8 . .
C18 N3 H3A 109.3 . .
C18 N3 H3B 110.0 . .
H3A N3 H3B 109.1 . .
H7A O7 H7B 109.5 . .
H2AA O2AA H2AB 123.6 . .
H0AA O0AA H0AB 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.955(3) .
Zn1 O1 1.957(3) .
Zn1 N2 2.048(3) 4_556
Zn1 N1 2.005(3) .
O3 C19 1.273(5) .
O4 C19 1.244(5) .
O6 C14 1.359(5) .
O6 C8 1.443(4) .
O1 C15 1.281(5) .
N2 Zn1 2.048(3) 4_546
N2 C12 1.353(5) .
N2 C11 1.355(5) .
O5 C3 1.341(5) .
O5 C6 1.436(5) .
O2 C15 1.233(5) .
N1 C5 1.354(5) .
N1 C1 1.335(5) .
C14 C10 1.379(6) .
C14 C13 1.391(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C7 1.521(5) .
C21 H21 0.9300 .
C21 C20 1.394(5) .
C21 C22 1.398(5) 7_666
C19 C20 1.499(5) .
C17 C17 1.376(8) 2
C17 H17 0.9300 .
C17 C16 1.411(6) .
C10 H10 0.9300 .
C10 C11 1.376(6) .
C12 H12 0.9300 .
C12 C13 1.372(6) .
C7 C8 1.521(5) 2_656
C7 C6 1.539(5) 2_656
C7 C6 1.539(5) .
C15 C16 1.503(5) .
C3 C4 1.394(6) .
C3 C2 1.389(6) .
C20 C22 1.406(6) .
C22 C21 1.398(5) 7_666
C22 N4 1.378(8) .
C16 C18 1.405(6) .
C13 H13 0.9300 .
C4 H4 0.9300 .
C4 C5 1.370(6) .
C5 H5 0.9300 .
C2 H2 0.9300 .
C2 C1 1.382(5) .
C1 H1 0.9300 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C11 H11 0.9300 .
C18 C18 1.409(8) 2
C18 N3 1.348(9) .
N4 H4A 0.8647 .
N4 H4B 0.8643 .
N3 H3A 0.8623 .
N3 H3B 0.8631 .
O7 H7A 0.8506 .
O7 H7B 0.8501 .
O2AA H2AA 0.9186 .
O2AA H2AB 1.0662 .
O0AA H0AA 0.8504 .
O0AA H0AB 0.8502 .
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_4
Zn1 O3 C19 O4 -17.3(6) . .
Zn1 O3 C19 C20 163.3(3) . .
Zn1 O1 C15 O2 8.9(5) . .
Zn1 O1 C15 C16 -171.1(3) . .
Zn1 N2 C12 C13 179.1(3) 4_546 .
Zn1 N2 C11 C10 -178.6(3) 4_546 .
Zn1 N1 C5 C4 179.3(4) . .
Zn1 N1 C1 C2 -179.0(3) . .
O3 Zn1 O1 C15 135.6(3) . .
O3 Zn1 N1 C5 -14.5(3) . .
O3 Zn1 N1 C1 166.0(3) . .
O3 C19 C20 C21 5.1(5) . .
O3 C19 C20 C22 -174.0(4) . .
O4 C19 C20 C21 -174.3(4) . .
O4 C19 C20 C22 6.6(6) . .
O6 C14 C10 C11 -178.7(4) . .
O6 C14 C13 C12 179.2(4) . .
O6 C8 C7 C8 42.35(19) . 2_656
O6 C8 C7 C6 163.4(3) . .
O6 C8 C7 C6 -77.7(4) . 2_656
O1 Zn1 O3 C19 -67.3(4) . .
O1 Zn1 N1 C5 110.5(3) . .
O1 Zn1 N1 C1 -69.0(4) . .
O1 C15 C16 C17 -13.4(5) . .
O1 C15 C16 C18 166.0(4) . .
N2 Zn1 O3 C19 -176.8(4) 4_556 .
N2 Zn1 O1 C15 -124.1(3) 4_556 .
N2 Zn1 N1 C5 -116.7(3) 4_556 .
N2 Zn1 N1 C1 63.8(3) 4_556 .
N2 C12 C13 C14 0.5(6) . .
O5 C3 C4 C5 -178.7(4) . .
O5 C3 C2 C1 179.0(4) . .
O2 C15 C16 C17 166.5(4) . .
O2 C15 C16 C18 -14.1(6) . .
N1 Zn1 O3 C19 70.0(4) . .
N1 Zn1 O1 C15 9.9(3) . .
C14 O6 C8 C7 -178.7(3) . .
C14 C10 C11 N2 -1.3(7) . .
C8 O6 C14 C10 -22.8(5) . .
C8 O6 C14 C13 158.4(3) . .
C8 C7 C6 O5 170.2(3) . .
C8 C7 C6 O5 -67.1(4) 2_656 .
C21 C20 C22 C21 -1.1(6) . 7_666
C21 C20 C22 N4 176.4(5) . .
C19 C20 C22 C21 178.0(3) . 7_666
C19 C20 C22 N4 -4.5(7) . .
C17 C17 C16 C15 179.4(5) 2 .
C17 C17 C16 C18 -0.1(7) 2 .
C17 C16 C18 C18 0.1(7) . 2
C17 C16 C18 N3 176.9(6) . .
C10 C14 C13 C12 0.3(6) . .
C12 N2 C11 C10 2.0(6) . .
C15 C16 C18 C18 -179.3(4) . 2
C15 C16 C18 N3 -2.5(7) . .
C3 O5 C6 C7 -168.6(3) . .
C3 C4 C5 N1 -0.2(8) . .
C3 C2 C1 N1 -0.4(6) . .
C22 C21 C20 C19 -177.9(3) 7_666 .
C22 C21 C20 C22 1.1(6) 7_666 .
C13 C14 C10 C11 0.1(6) . .
C4 C3 C2 C1 -1.0(6) . .
C5 N1 C1 C2 1.5(6) . .
C2 C3 C4 C5 1.2(7) . .
C1 N1 C5 C4 -1.2(7) . .
C6 O5 C3 C4 176.9(4) . .
C6 O5 C3 C2 -3.1(6) . .
C6 C7 C6 O5 51.0(2) 2_656 .
C11 N2 C12 C13 -1.5(6) . .
