#------------------------------------------------------------------------------
#$Date: 2022-01-30 01:44:54 +0200 (Sun, 30 Jan 2022) $
#$Revision: 272349 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/93/7709393.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_7709393
loop_
_publ_author_name
'Zhao, Shu-Man'
'Qiu, Zhao-Feng'
'Xu, Zou-Hong'
'huang, ziqing'
'Zhao, Yue'
'Sun, Wei-Yin'
_publ_section_title
;
 Fluorescent Zn(II) frameworks with multicarboxylate and pyridyl N-donor
 ligands for sensing specific anions and organic molecules
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04052A
_journal_year                    2022
_chemical_formula_moiety         'C37 H26 N4 O6 Zn, H2 O1'
_chemical_formula_sum            'C37 H28 N4 O7 Zn'
_chemical_formula_weight         706.00
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-01-27
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-01-27 deposited with the CCDC.	2022-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.250(4)
_cell_angle_beta                 111.679(4)
_cell_angle_gamma                112.028(4)
_cell_formula_units_Z            2
_cell_length_a                   11.3152(13)
_cell_length_b                   12.5444(14)
_cell_length_c                   13.8181(15)
_cell_measurement_reflns_used    8463
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.19
_cell_volume                     1666.2(3)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2019)
;
_computing_data_collection       'Bruker BIS V6.2.1'
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2019)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14728
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         2.119
_diffrn_source                   TXS
_diffrn_source_type              'Rotaing Anode'
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7531
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0603P)²+2.1155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.1782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6170
_reflns_number_total             7531
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04052a2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7709393
_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.
;
_shelx_estimated_absorpt_t_max   0.925
_shelx_estimated_absorpt_t_min   0.904
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 C28-N3'
 1.42 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N3') \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O1W) \\sim Ueq, Uanis(O1W') \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 Sof(O1W')=Sof(H1WC)=Sof(H1WD)=1-FVAR(1)
 Sof(O1W)=Sof(H1WA)=Sof(H1WB)=FVAR(1)
 Fixed Sof: N3(0.43) H3A(0.43) H3B(0.43) N3'(0.07) H3'A(0.07) H3'B(0.07)
 N5(0.25) H5A(0.25) H5B(0.25) N6(0.25) H6A(0.25) H6B(0.25) H27(0.57) H28(0.93)
 H34(0.75) H37(0.75)
5.a Riding coordinates:
 N3(H3A,H3B), N5(H5A,H5B), N6(H6A,H6B), C34(H34), C37(H37), O1W(H1WA,H1WB),
 O1W'(H1WC,H1WD)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3C), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C15(H15), C17(H17), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C32(H32), C33(H33), C35(H35), C36(H36)
5.c X=CH2 refined with riding coordinates:
 N3'(H3'A,H3'B)
5.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
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
Zn1 Zn 0.70139(4) 0.84845(4) 0.56075(3) 0.03230(14) Uani 1 1 d . . . . .
O1 O -0.2886(3) 0.6660(3) -0.3773(2) 0.0543(8) Uani 1 1 d . . . . .
O2 O -0.1151(3) 0.8345(2) -0.35017(18) 0.0350(6) Uani 1 1 d . . . . .
O3 O 0.0716(4) 0.0457(2) -0.2602(2) 0.0507(7) Uani 1 1 d . . . . .
H3 H 0.027424 -0.026574 -0.280749 0.076 Uiso 1 1 calc R U . . .
O4 O 0.0531(3) 0.0022(3) -0.1089(2) 0.0508(7) Uani 1 1 d . . . . .
O5 O 0.6593(4) 0.7720(3) 0.4157(2) 0.0589(9) Uani 1 1 d . . . . .
O6 O 0.4929(4) 0.8131(4) 0.4230(2) 0.0722(11) Uani 1 1 d . . . . .
N1 N 0.2086(4) 0.5529(3) -0.0561(2) 0.0467(9) Uani 1 1 d . . . . .
N2 N 0.7850(3) 1.0245(3) 0.5485(2) 0.0335(6) Uani 1 1 d . . . . .
N3 N 1.1914(9) 1.3947(7) 0.5632(8) 0.056(2) Uani 0.43 1 d . . P A 1
H3A H 1.168614 1.327381 0.582168 0.067 Uiso 0.43 1 d R U P A 1
H3B H 1.273174 1.434231 0.567998 0.067 Uiso 0.43 1 d R U P A 1
N3' N 0.733(3) 1.407(4) 0.498(4) 0.048(11) Uani 0.07 1 d D U P B 2
H3'A H 0.698791 1.341828 0.520264 0.057 Uiso 0.07 1 calc R U P B 2
H3'B H 0.685647 1.451611 0.480303 0.057 Uiso 0.07 1 calc R U P B 2
N4 N 0.6308(3) 0.8648(3) 0.6735(2) 0.0373(7) Uani 1 1 d . . . . .
N5 N 0.5941(16) 0.8273(13) 1.0234(11) 0.050(4) Uani 0.25 1 d . . P C 1
H5A H 0.598801 0.794138 1.078258 0.060 Uiso 0.25 1 d R U P C 1
H5B H 0.607781 0.799588 0.973398 0.060 Uiso 0.25 1 d R U P C 1
N6 N 0.3674(18) 1.0320(16) 0.7911(11) 0.061(4) Uani 0.25 1 d . . P D 2
H6A H 0.304352 1.058867 0.777078 0.074 Uiso 0.25 1 d R U P D 2
H6B H 0.381362 1.005447 0.740728 0.074 Uiso 0.25 1 d R U P D 2
C1 C -0.1617(4) 0.7287(3) -0.3351(3) 0.0363(8) Uani 1 1 d . . . . .
C2 C -0.0620(4) 0.6835(3) -0.2653(3) 0.0334(7) Uani 1 1 d . . . . .
C3 C 0.1666(4) 0.7130(3) -0.1385(3) 0.0418(9) Uani 1 1 d . . . . .
H3C H 0.261102 0.763724 -0.098838 0.050 Uiso 1 1 calc R U . . .
C4 C -0.1087(4) 0.5660(3) -0.2563(3) 0.0399(8) Uani 1 1 d . . . . .
H4 H -0.203016 0.515344 -0.296724 0.048 Uiso 1 1 calc R U . . .
C5 C 0.0769(4) 0.7554(3) -0.2060(3) 0.0388(8) Uani 1 1 d . . . . .
H5 H 0.110588 0.835552 -0.212321 0.047 Uiso 1 1 calc R U . . .
C6 C 0.1190(4) 0.5965(3) -0.1285(3) 0.0398(9) Uani 1 1 d . . . . .
C7 C -0.0199(4) 0.5224(3) -0.1894(3) 0.0431(9) Uani 1 1 d . . . . .
H7 H -0.052867 0.441773 -0.184591 0.052 Uiso 1 1 calc R U . . .
C8 C 0.0790(4) 0.0725(4) -0.1644(3) 0.0416(9) Uani 1 1 d . . . . .
C9 C 0.1205(4) 0.2000(3) -0.1347(3) 0.0416(9) Uani 1 1 d . . . . .
C10 C 0.1537(4) 0.2782(4) -0.2005(3) 0.0445(9) Uani 1 1 d . . . . .
H10 H 0.155515 0.251822 -0.264283 0.053 Uiso 1 1 calc R U . . .
C11 C 0.1523(5) 0.3556(4) -0.0130(3) 0.0500(11) Uani 1 1 d . . . . .
H11 H 0.153592 0.382544 0.051890 0.060 Uiso 1 1 calc R U . . .
C12 C 0.1822(5) 0.4326(3) -0.0797(3) 0.0453(10) Uani 1 1 d . . . . .
C13 C 0.1845(5) 0.3949(4) -0.1735(3) 0.0486(10) Uani 1 1 d . . . . .
H13 H 0.206939 0.448706 -0.218723 0.058 Uiso 1 1 calc R U . . .
C14 C 0.1202(5) 0.2383(4) -0.0406(3) 0.0482(10) Uani 1 1 d . . . . .
H14 H 0.098180 0.184698 0.004845 0.058 Uiso 1 1 calc R U . . .
C15 C 0.2547(4) 0.6828(3) 0.0979(3) 0.0399(8) Uani 1 1 d . . . . .
H15 H 0.173563 0.695757 0.059931 0.048 Uiso 1 1 calc R U . . .
C16 C 0.2922(4) 0.6115(3) 0.0491(3) 0.0396(9) Uani 1 1 d . . . . .
C17 C 0.3363(4) 0.7349(3) 0.2024(3) 0.0400(8) Uani 1 1 d . . . . .
H17 H 0.310096 0.783409 0.235642 0.048 Uiso 1 1 calc R U . . .
C18 C 0.4550(4) 0.7177(3) 0.2590(3) 0.0389(8) Uani 1 1 d . . . . .
C19 C 0.4118(5) 0.5951(4) 0.1051(3) 0.0512(11) Uani 1 1 d . . . . .
H19 H 0.438426 0.547272 0.071618 0.061 Uiso 1 1 calc R U . . .
C20 C 0.4929(5) 0.6473(4) 0.2090(3) 0.0513(11) Uani 1 1 d . . . . .
H20 H 0.574810 0.635234 0.246619 0.062 Uiso 1 1 calc R U . . .
C21 C 0.5399(5) 0.7711(3) 0.3731(3) 0.0460(10) Uani 1 1 d . . . . .
C22 C 0.8967(4) 1.2600(3) 0.5273(3) 0.0354(8) Uani 1 1 d . . . . .
C23 C 0.7619(4) 1.1062(3) 0.5926(3) 0.0410(9) Uani 1 1 d . . . . .
H23 H 0.706112 1.082665 0.632271 0.049 Uiso 1 1 calc R U . . .
C24 C 0.9203(5) 1.1745(4) 0.4815(3) 0.0471(10) Uani 1 1 d . . . . .
H24 H 0.976238 1.195493 0.441921 0.057 Uiso 1 1 calc R U . . .
C25 C 0.8143(4) 1.2216(4) 0.5836(3) 0.0416(9) Uani 1 1 d . . . . .
H25 H 0.794017 1.275442 0.616169 0.050 Uiso 1 1 calc R U . . .
C26 C 0.8630(5) 1.0602(4) 0.4935(3) 0.0452(9) Uani 1 1 d . . . . .
H26 H 0.880014 1.004026 0.460817 0.054 Uiso 1 1 calc R U . . .
C27 C 1.0879(4) 1.4407(4) 0.5246(3) 0.0430(9) Uani 1 1 d . . . . .
H27 H 1.148499 1.401486 0.541496 0.052 Uiso 0.57 1 calc R U P A 2
C28 C 0.8640(4) 1.4422(4) 0.4891(3) 0.0430(9) Uani 1 1 d D . . . .
H28 H 0.770543 1.402619 0.481901 0.052 Uiso 0.93 1 calc R U P B 1
C29 C 0.9512(4) 1.3829(3) 0.5131(3) 0.0372(8) Uani 1 1 d . . . . .
C30 C 0.5602(4) 0.9262(4) 0.8335(3) 0.0398(8) Uani 1 1 d . . . . .
C31 C 0.5269(4) 0.9625(4) 0.9180(3) 0.0424(9) Uani 1 1 d . . . . .
C32 C 0.6894(4) 0.9255(4) 0.8556(3) 0.0438(9) Uani 1 1 d . . . . .
H32 H 0.757022 0.946713 0.926275 0.053 Uiso 1 1 calc R U . . .
C33 C 0.5057(5) 0.8658(5) 0.6525(3) 0.0590(13) Uani 1 1 d . . . . .
H33 H 0.439913 0.844811 0.581206 0.071 Uiso 1 1 calc R U . . .
C34 C 0.4581(5) 1.0364(5) 0.9043(3) 0.0540(11) Uani 1 1 d . . . . .
H34 H 0.428486 1.059919 0.839116 0.065 Uiso 0.75 1 d R U P D 1
C35 C 0.7201(4) 0.8941(4) 0.7755(3) 0.0443(9) Uani 1 1 d . . . . .
H35 H 0.809074 0.893102 0.792994 0.053 Uiso 1 1 calc R U . . .
C36 C 0.4677(5) 0.8955(5) 0.7288(3) 0.0634(15) Uani 1 1 d . . . . .
H36 H 0.377690 0.894976 0.709579 0.076 Uiso 1 1 calc R U . . .
C37 C 0.5678(5) 0.9253(5) 1.0156(3) 0.0532(12) Uani 1 1 d . . . . .
H37 H 0.611365 0.873943 1.025909 0.064 Uiso 0.75 1 d R U P C 2
O1W O 0.4473(18) 0.5287(14) 0.6087(18) 0.213(8) Uani 0.590(17) 1 d . U P E 2
H1WA H 0.351371 0.512608 0.567416 0.319 Uiso 0.590(17) 1 d R U P E 2
H1WB H 0.469371 0.468199 0.587206 0.319 Uiso 0.590(17) 1 d R U P E 2
O1W' O 0.4292(12) 0.5480(11) 0.5162(13) 0.100(6) Uani 0.410(17) 1 d . U P E 1
H1WC H 0.341873 0.543800 0.465212 0.150 Uiso 0.410(17) 1 d R U P E 1
H1WD H 0.455143 0.492950 0.490252 0.150 Uiso 0.410(17) 1 d R U P E 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
O2 Zn1 O1 56.89(10) 1_656 1_656 ?
O2 Zn1 O6 159.75(11) 1_656 . ?
O2 Zn1 N2 98.04(11) 1_656 . ?
O5 Zn1 O1 86.85(12) . 1_656 ?
O5 Zn1 O2 101.27(11) . 1_656 ?
O5 Zn1 O6 59.72(12) . . ?
O5 Zn1 N2 100.97(13) . . ?
O5 Zn1 N4 148.06(15) . . ?
O6 Zn1 O1 111.45(13) . 1_656 ?
N2 Zn1 O1 154.88(11) . 1_656 ?
N2 Zn1 O6 92.89(14) . . ?
N4 Zn1 O1 86.81(12) . 1_656 ?
N4 Zn1 O2 101.28(11) . 1_656 ?
N4 Zn1 O6 93.98(12) . . ?
N4 Zn1 N2 97.95(12) . . ?
C1 O1 Zn1 82.3(2) . 1_454 ?
C1 O2 Zn1 100.5(2) . 1_454 ?
C8 O3 H3 109.5 . . ?
C21 O5 Zn1 95.4(3) . . ?
C21 O6 Zn1 83.5(3) . . ?
C6 N1 C12 117.9(3) . . ?
C6 N1 C16 121.0(3) . . ?
C16 N1 C12 118.3(3) . . ?
C23 N2 Zn1 123.1(3) . . ?
C26 N2 Zn1 120.2(2) . . ?
C26 N2 C23 116.7(3) . . ?
H3A N3 H3B 121.8 . . ?
C27 N3 H3A 118.3 . . ?
C27 N3 H3B 119.9 . . ?
H3'A N3' H3'B 120.0 . . ?
C28 N3' H3'A 120.0 . . ?
C28 N3' H3'B 120.0 . . ?
C33 N4 Zn1 123.9(3) . . ?
C33 N4 C35 116.3(3) . . ?
C35 N4 Zn1 119.0(3) . . ?
H5A N5 H5B 120.0 . . ?
C37 N5 H5A 120.7 . . ?
C37 N5 H5B 119.3 . . ?
H6A N6 H6B 120.0 . . ?
C34 N6 H6A 120.1 . . ?
C34 N6 H6B 119.9 . . ?
O1 C1 O2 120.1(3) . . ?
O1 C1 C2 121.1(4) . . ?
O2 C1 C2 118.8(3) . . ?
C4 C2 C1 119.4(3) . . ?
C4 C2 C5 118.4(3) . . ?
C5 C2 C1 122.2(3) . . ?
C5 C3 H3C 120.1 . . ?
C5 C3 C6 119.9(4) . . ?
C6 C3 H3C 120.1 . . ?
C2 C4 H4 119.6 . . ?
C7 C4 C2 120.7(4) . . ?
C7 C4 H4 119.6 . . ?
C2 C5 H5 119.3 . . ?
C3 C5 C2 121.5(3) . . ?
C3 C5 H5 119.3 . . ?
C3 C6 N1 120.5(4) . . ?
C3 C6 C7 119.3(3) . . ?
C7 C6 N1 120.2(3) . . ?
C4 C7 C6 120.2(4) . . ?
C4 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
O3 C8 C9 112.4(4) . . ?
O4 C8 O3 123.7(4) . . ?
O4 C8 C9 123.8(4) . . ?
C10 C9 C8 121.4(4) . . ?
C10 C9 C14 120.2(4) . . ?
C14 C9 C8 118.3(4) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C13 120.1(4) . . ?
C13 C10 H10 119.9 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C14 120.0(4) . . ?
C14 C11 H11 120.0 . . ?
C11 C12 N1 121.3(4) . . ?
C11 C12 C13 120.5(4) . . ?
C13 C12 N1 118.1(4) . . ?
C10 C13 C12 119.4(4) . . ?
C10 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C9 C14 C11 119.7(4) . . ?
C9 C14 H14 120.2 . . ?
C11 C14 H14 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C15 H15 120.2 . . ?
C17 C15 C16 119.7(3) . . ?
C15 C16 N1 121.3(3) . . ?
C19 C16 N1 119.3(3) . . ?
C19 C16 C15 119.4(3) . . ?
C15 C17 H17 119.4 . . ?
C18 C17 C15 121.2(3) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C20 118.8(3) . . ?
C17 C18 C21 120.8(4) . . ?
C20 C18 C21 120.4(4) . . ?
C16 C19 H19 119.6 . . ?
C20 C19 C16 120.9(4) . . ?
C20 C19 H19 119.6 . . ?
C18 C20 H20 119.9 . . ?
C19 C20 C18 120.1(4) . . ?
C19 C20 H20 119.9 . . ?
O5 C21 C18 118.4(4) . . ?
O6 C21 O5 121.3(4) . . ?
O6 C21 C18 120.4(4) . . ?
C24 C22 C29 122.4(4) . . ?
C25 C22 C24 115.9(4) . . ?
C25 C22 C29 121.7(3) . . ?
N2 C23 H23 118.2 . . ?
N2 C23 C25 123.5(4) . . ?
C25 C23 H23 118.2 . . ?
C22 C24 H24 119.8 . . ?
C26 C24 C22 120.4(4) . . ?
C26 C24 H24 119.8 . . ?
C22 C25 H25 119.9 . . ?
C23 C25 C22 120.3(4) . . ?
C23 C25 H25 119.9 . . ?
N2 C26 C24 123.2(4) . . ?
N2 C26 H26 118.4 . . ?
C24 C26 H26 118.4 . . ?
C28 C27 N3 115.7(5) 2_786 . ?
C28 C27 H27 120.3 2_786 . ?
C29 C27 N3 124.4(5) . . ?
C29 C27 H27 120.3 . . ?
C29 C27 C28 119.4(4) . 2_786 ?
C27 C28 N3' 110(2) 2_786 . ?
C27 C28 H28 119.5 2_786 . ?
C29 C28 N3' 127(2) . . ?
C29 C28 C27 121.1(4) . 2_786 ?
C29 C28 H28 119.5 . . ?
C27 C29 C22 121.1(3) . . ?
C27 C29 C28 119.5(4) . . ?
C28 C29 C22 119.4(4) . . ?
C32 C30 C31 120.7(3) . . ?
C36 C30 C31 122.5(4) . . ?
C36 C30 C32 116.7(4) . . ?
C34 C31 C30 121.3(4) . . ?
C34 C31 C37 118.5(4) . . ?
C37 C31 C30 120.1(4) . . ?
C30 C32 H32 120.0 . . ?
C35 C32 C30 120.0(3) . . ?
C35 C32 H32 120.0 . . ?
N4 C33 H33 118.3 . . ?
N4 C33 C36 123.4(4) . . ?
C36 C33 H33 118.3 . . ?
C31 C34 N6 114.5(7) . . ?
C31 C34 H34 119.1 . . ?
C37 C34 N6 119.6(7) 2_677 . ?
C37 C34 C31 121.7(4) 2_677 . ?
C37 C34 H34 119.2 2_677 . ?
N4 C35 C32 123.5(4) . . ?
N4 C35 H35 118.3 . . ?
C32 C35 H35 118.3 . . ?
C30 C36 H36 119.9 . . ?
C33 C36 C30 120.1(4) . . ?
C33 C36 H36 119.9 . . ?
N5 C37 C31 120.3(7) . . ?
N5 C37 C34 117.1(7) . 2_677 ?
C31 C37 H37 120.1 . . ?
C34 C37 C31 119.8(4) 2_677 . ?
C34 C37 H37 120.1 2_677 . ?
H1WA O1W H1WB 109.5 . . ?
H1WC O1W' H1WD 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 O1 2.474(3) 1_656 ?
Zn1 O2 2.060(2) 1_656 ?
Zn1 O5 2.025(3) . ?
Zn1 O6 2.297(3) . ?
Zn1 N2 2.087(3) . ?
Zn1 N4 2.036(3) . ?
O1 C1 1.245(5) . ?
O2 C1 1.282(5) . ?
O3 H3 0.8400 . ?
O3 C8 1.329(5) . ?
O4 C8 1.196(5) . ?
O5 C21 1.254(6) . ?
O6 C21 1.230(5) . ?
N1 C6 1.414(5) . ?
N1 C12 1.434(5) . ?
N1 C16 1.415(4) . ?
N2 C23 1.344(5) . ?
N2 C26 1.325(5) . ?
N3 H3A 0.8577 . ?
N3 H3B 0.8469 . ?
N3 C27 1.428(8) . ?
N3' H3'A 0.8800 . ?
N3' H3'B 0.8800 . ?
N3' C28 1.436(19) . ?
N4 C33 1.341(5) . ?
N4 C35 1.344(5) . ?
N5 H5A 0.8602 . ?
N5 H5B 0.8598 . ?
N5 C37 1.365(13) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N6 C34 1.507(14) . ?
C1 C2 1.485(5) . ?
C2 C4 1.390(5) . ?
C2 C5 1.390(5) . ?
C3 H3C 0.9500 . ?
C3 C5 1.376(5) . ?
C3 C6 1.382(5) . ?
C4 H4 0.9500 . ?
C4 C7 1.377(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.401(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.496(5) . ?
C9 C10 1.383(6) . ?
C9 C14 1.385(6) . ?
C10 H10 0.9500 . ?
C10 C13 1.386(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(6) . ?
C11 C14 1.391(5) . ?
C12 C13 1.391(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.388(5) . ?
C15 C17 1.384(5) . ?
C16 C19 1.381(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(5) . ?
C18 C20 1.392(6) . ?
C18 C21 1.498(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(5) . ?
C20 H20 0.9500 . ?
C22 C24 1.398(5) . ?
C22 C25 1.381(6) . ?
C22 C29 1.475(5) . ?
C23 H23 0.9500 . ?
C23 C25 1.369(6) . ?
C24 H24 0.9500 . ?
C24 C26 1.373(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.403(6) 2_786 ?
C27 C29 1.386(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(5) . ?
C30 C31 1.469(5) . ?
C30 C32 1.383(5) . ?
C30 C36 1.383(5) . ?
C31 C34 1.391(6) . ?
C31 C37 1.399(5) . ?
C32 H32 0.9500 . ?
C32 C35 1.373(5) . ?
C33 H33 0.9500 . ?
C33 C36 1.374(6) . ?
C34 H34 0.9299 . ?
C34 C37 1.373(6) 2_677 ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9296 . ?
O1W H1WA 0.9599 . ?
O1W H1WB 0.9601 . ?
O1W' H1WC 0.9599 . ?
O1W' H1WD 0.9596 . ?
