#------------------------------------------------------------------------------
#$Date: 2021-10-06 17:54:49 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269691 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/33/7243391.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_7243391
loop_
_publ_author_name
'Ejarque, Daniel'
'Calvet, Teresa'
'Font-Bardia, Mercè'
'Pons, Josefina'
_publ_section_title
;
 Steric crowding of a series of pyridine based ligands influencing the
 photophysical properties of Zn(II) complexes
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              6199
_journal_page_last               6213
_journal_paper_doi               10.1039/D1CE00833A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C44 H37 N5 O6 Zn, 4(C H4 O)'
_chemical_formula_sum            'C48 H53 N5 O10 Zn'
_chemical_formula_weight         925.32
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-14 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                108.449(4)
_cell_angle_beta                 96.437(4)
_cell_angle_gamma                102.812(4)
_cell_formula_units_Z            2
_cell_length_a                   11.8153(9)
_cell_length_b                   12.2801(11)
_cell_length_c                   17.4928(16)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.37
_cell_volume                     2301.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            66736
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.665
_diffrn_reflns_theta_min         1.982
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       prims
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.396
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         14116
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0631
_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)+(0.0824P)²+2.6829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9664
_reflns_number_total             14116
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00833a2.cif
_cod_data_source_block           C20ZB73_0m_a
_cod_depositor_comments
'Adding full bibliography for 7243387--7243392.cif.'
_cod_original_cell_volume        2301.7(3)
_cod_database_code               7243391
_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.
;
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 0.33212(3) 0.67687(3) 0.37657(2) 0.02191(10) Uani 1 1 d . . . . .
O1 O 0.18055(17) 0.54971(19) 0.34066(12) 0.0277(4) Uani 1 1 d . . . . .
O2 O 0.18008(16) 0.57235(17) 0.47159(11) 0.0222(4) Uani 1 1 d . . . . .
O3 O 0.13518(19) 0.2822(2) 0.40900(15) 0.0332(5) Uani 1 1 d . . . . .
O4 O 0.32726(18) 0.6682(2) 0.26100(12) 0.0283(4) Uani 1 1 d . . . . .
O5 O 0.51327(18) 0.7804(2) 0.29397(12) 0.0305(5) Uani 1 1 d . . . . .
O6 O 0.2715(2) 0.6588(2) 0.00359(14) 0.0371(5) Uani 1 1 d . . . . .
N1 N -0.01261(19) 0.3717(2) 0.42677(14) 0.0206(4) Uani 1 1 d . . . . .
H1 H -0.074211 0.379586 0.449838 0.025 Uiso 1 1 calc R U . . .
N2 N 0.3252(2) 0.5855(2) 0.10210(15) 0.0281(5) Uani 1 1 d . . . . .
H2N H 0.307257 0.523449 0.117737 0.034 Uiso 1 1 calc R U . . .
N3 N 0.4523(2) 0.5666(2) 0.37876(14) 0.0248(5) Uani 1 1 d . . . . .
N4 N 0.45077(19) 0.7683(2) 0.48567(13) 0.0207(4) Uani 1 1 d . . . . .
N5 N 0.2771(2) 0.8366(2) 0.42752(14) 0.0245(5) Uani 1 1 d . . . . .
C1 C 0.1351(2) 0.5238(2) 0.39764(17) 0.0214(5) Uani 1 1 d . . . . .
C2 C 0.0169(2) 0.4305(2) 0.37074(16) 0.0216(5) Uani 1 1 d . . . . .
C3 C -0.0552(2) 0.4107(3) 0.29968(17) 0.0237(5) Uani 1 1 d . . . . .
H3 H -0.028069 0.463214 0.271662 0.028 Uiso 1 1 calc R U . . .
C4 C -0.1688(2) 0.3216(3) 0.25824(17) 0.0249(6) Uani 1 1 d . . . . .
C5 C -0.2282(3) 0.2378(3) 0.28973(18) 0.0309(7) Uani 1 1 d . . . . .
H5 H -0.196738 0.238961 0.342477 0.037 Uiso 1 1 calc R U . . .
C6 C -0.3327(3) 0.1536(3) 0.2439(2) 0.0344(7) Uani 1 1 d . . . . .
H6 H -0.372306 0.097795 0.265992 0.041 Uiso 1 1 calc R U . . .
C7 C -0.3804(3) 0.1493(3) 0.16670(18) 0.0296(6) Uani 1 1 d . . . . .
H7 H -0.451756 0.090688 0.135835 0.036 Uiso 1 1 calc R U . . .
C8 C -0.3233(3) 0.2311(3) 0.13494(18) 0.0295(6) Uani 1 1 d . . . . .
H8 H -0.355188 0.228936 0.082002 0.035 Uiso 1 1 calc R U . . .
C9 C -0.2186(2) 0.3167(3) 0.18075(18) 0.0266(6) Uani 1 1 d . . . . .
H9 H -0.180423 0.373046 0.158615 0.032 Uiso 1 1 calc R U . . .
C10 C 0.0544(2) 0.3033(3) 0.44455(18) 0.0255(6) Uani 1 1 d . . . . .
C11 C 0.0219(3) 0.2537(3) 0.5098(2) 0.0377(7) Uani 1 1 d . . . . .
H11A H 0.001375 0.166395 0.486998 0.056 Uiso 1 1 calc R U . . .
H11B H -0.046096 0.279014 0.529058 0.056 Uiso 1 1 calc R U . . .
H11C H 0.089306 0.283428 0.556027 0.056 Uiso 1 1 calc R U . . .
C12 C 0.4234(2) 0.7133(3) 0.24247(16) 0.0239(5) Uani 1 1 d . . . . .
C13 C 0.4225(2) 0.6807(3) 0.15130(16) 0.0247(6) Uani 1 1 d . . . . .
C14 C 0.5108(3) 0.7447(3) 0.12807(17) 0.0270(6) Uani 1 1 d . . . . .
H14 H 0.564136 0.807974 0.172897 0.032 Uiso 1 1 calc R U . . .
C15 C 0.5422(3) 0.7377(3) 0.04879(18) 0.0263(6) Uani 1 1 d . . . . .
C16 C 0.6189(3) 0.8395(3) 0.0450(2) 0.0336(7) Uani 1 1 d . . . . .
H16 H 0.646578 0.909260 0.092899 0.040 Uiso 1 1 calc R U . . .
C17 C 0.6556(3) 0.8401(4) -0.0280(2) 0.0414(8) Uani 1 1 d . . . . .
H17 H 0.705632 0.910795 -0.030121 0.050 Uiso 1 1 calc R U . . .
C18 C 0.6193(3) 0.7386(4) -0.0968(2) 0.0381(8) Uani 1 1 d . . . . .
H18 H 0.645350 0.738717 -0.146246 0.046 Uiso 1 1 calc R U . . .
C19 C 0.5452(3) 0.6367(3) -0.09424(19) 0.0351(7) Uani 1 1 d . . . . .
H19 H 0.521024 0.566426 -0.141832 0.042 Uiso 1 1 calc R U . . .
C20 C 0.5054(3) 0.6358(3) -0.02274(19) 0.0311(6) Uani 1 1 d . . . . .
H20 H 0.452726 0.565411 -0.022223 0.037 Uiso 1 1 calc R U . . .
C21 C 0.2555(3) 0.5800(3) 0.03220(19) 0.0344(7) Uani 1 1 d . . . . .
C22 C 0.1567(4) 0.4663(4) -0.0065(2) 0.0499(10) Uani 1 1 d . . . . .
H22A H 0.106493 0.471192 -0.053117 0.075 Uiso 1 1 calc R U . . .
H22B H 0.109165 0.455049 0.034275 0.075 Uiso 1 1 calc R U . . .
H22C H 0.190325 0.398605 -0.025710 0.075 Uiso 1 1 calc R U . . .
C23 C 0.4506(3) 0.4649(3) 0.31900(18) 0.0290(6) Uani 1 1 d . . . . .
H23 H 0.388821 0.434056 0.271795 0.035 Uiso 1 1 calc R U . . .
C24 C 0.5342(3) 0.4032(3) 0.32294(19) 0.0328(7) Uani 1 1 d . . . . .
H24 H 0.530897 0.332421 0.279068 0.039 Uiso 1 1 calc R U . . .
C25 C 0.6230(3) 0.4470(3) 0.39239(18) 0.0299(6) Uani 1 1 d . . . . .
H25 H 0.681033 0.405787 0.397209 0.036 Uiso 1 1 calc R U . . .
C26 C 0.6265(3) 0.5512(3) 0.45460(18) 0.0263(6) Uani 1 1 d . . . . .
H26 H 0.687020 0.582630 0.502554 0.032 Uiso 1 1 calc R U . . .
C27 C 0.5397(2) 0.6093(3) 0.44588(16) 0.0230(5) Uani 1 1 d . . . . .
C28 C 0.5360(2) 0.7228(2) 0.50854(16) 0.0216(5) Uani 1 1 d . . . . .
C29 C 0.6114(2) 0.7779(3) 0.58479(17) 0.0239(5) Uani 1 1 d . . . . .
H29 H 0.670763 0.743506 0.600156 0.029 Uiso 1 1 calc R U . . .
C30 C 0.5994(2) 0.8844(3) 0.63878(16) 0.0227(5) Uani 1 1 d . . . . .
C31 C 0.5129(2) 0.9327(3) 0.61234(16) 0.0222(5) Uani 1 1 d . . . . .
H31 H 0.504826 1.006902 0.646452 0.027 Uiso 1 1 calc R U . . .
C32 C 0.4388(2) 0.8719(3) 0.53597(16) 0.0216(5) Uani 1 1 d . . . . .
C33 C 0.3414(2) 0.9118(3) 0.50160(16) 0.0220(5) Uani 1 1 d . . . . .
C34 C 0.3179(2) 1.0188(3) 0.54158(18) 0.0276(6) Uani 1 1 d . . . . .
H34 H 0.363986 1.070512 0.593806 0.033 Uiso 1 1 calc R U . . .
C35 C 0.2260(3) 1.0494(3) 0.5043(2) 0.0303(6) Uani 1 1 d . . . . .
H35 H 0.209026 1.122861 0.530440 0.036 Uiso 1 1 calc R U . . .
C36 C 0.1594(3) 0.9721(3) 0.4288(2) 0.0313(7) Uani 1 1 d . . . . .
H36 H 0.095572 0.990770 0.402259 0.038 Uiso 1 1 calc R U . . .
C37 C 0.1881(2) 0.8670(3) 0.39283(18) 0.0294(6) Uani 1 1 d . . . . .
H37 H 0.142434 0.813722 0.340890 0.035 Uiso 1 1 calc R U . . .
C38 C 0.6748(2) 0.9426(3) 0.72223(17) 0.0247(6) Uani 1 1 d . . . . .
C39 C 0.6400(2) 1.0219(3) 0.78547(17) 0.0267(6) Uani 1 1 d . . . . .
H39 H 0.567331 1.040416 0.774622 0.032 Uiso 1 1 calc R U . . .
C40 C 0.7092(3) 1.0744(3) 0.86395(19) 0.0313(6) Uani 1 1 d . . . . .
H40 H 0.682486 1.127023 0.906149 0.038 Uiso 1 1 calc R U . . .
C41 C 0.8166(3) 1.0511(3) 0.88166(19) 0.0341(7) Uani 1 1 d . . . . .
C42 C 0.8527(3) 0.9736(3) 0.8188(2) 0.0369(7) Uani 1 1 d . . . . .
H42 H 0.926656 0.957548 0.829620 0.044 Uiso 1 1 calc R U . . .
C43 C 0.7830(3) 0.9186(3) 0.7399(2) 0.0333(7) Uani 1 1 d . . . . .
H43 H 0.809112 0.864618 0.698174 0.040 Uiso 1 1 calc R U . . .
C44 C 0.8943(3) 1.1119(4) 0.9664(2) 0.0452(9) Uani 1 1 d . . . . .
H44A H 0.971983 1.156102 0.962273 0.068 Uiso 1 1 calc R U . . .
H44B H 0.904182 1.051708 0.990448 0.068 Uiso 1 1 calc R U . . .
H44C H 0.857192 1.167317 1.001500 0.068 Uiso 1 1 calc R U . . .
O1W O 0.1928(2) 0.4174(2) 0.18073(15) 0.0406(6) Uani 1 1 d . . . . .
H1W H 0.182(3) 0.463(3) 0.235(3) 0.061 Uiso 1 1 calc R U . . .
C1W C 0.1064(3) 0.3077(3) 0.1490(2) 0.0468(9) Uani 1 1 d . . . . .
H1WA H 0.028868 0.320656 0.135435 0.070 Uiso 1 1 calc R U . . .
H1WB H 0.104416 0.268805 0.190057 0.070 Uiso 1 1 calc R U . . .
H1WC H 0.125350 0.256700 0.099257 0.070 Uiso 1 1 calc R U . . .
O2W O 0.0547(3) 0.6215(3) 0.1996(2) 0.0738(10) Uani 1 1 d . . . . .
H2WO H 0.107594 0.586009 0.190822 0.089 Uiso 1 1 calc R U . . .
C2W C 0.0753(4) 0.7165(4) 0.1712(3) 0.0568(11) Uani 1 1 d . . . . .
H2WA H 0.079931 0.686969 0.112895 0.085 Uiso 1 1 calc R U . . .
H2WB H 0.150148 0.774963 0.202738 0.085 Uiso 1 1 calc R U . . .
H2WC H 0.010478 0.754313 0.177773 0.085 Uiso 1 1 calc R U . . .
O3W O 0.9108(3) 0.9264(5) 0.3181(3) 0.118(2) Uani 1 1 d D . . . .
H3WO H 0.853679 0.871738 0.318189 0.142 Uiso 1 1 calc R U . . .
C3W C 0.8711(6) 0.9916(6) 0.2773(5) 0.110(3) Uani 1 1 d D . . . .
H3WA H 0.835477 0.940383 0.220219 0.165 Uiso 1 1 calc R U . . .
H3WB H 0.937391 1.056445 0.278265 0.165 Uiso 1 1 calc R U . . .
H3WC H 0.811558 1.025206 0.303782 0.165 Uiso 1 1 calc R U . . .
O4W O 0.7338(2) 0.7349(3) 0.3071(2) 0.0595(8) Uani 1 1 d . . . . .
H4WO H 0.668287 0.747625 0.295058 0.071 Uiso 1 1 calc R U . . .
C4W C 0.7420(4) 0.6313(4) 0.2465(3) 0.0647(12) Uani 1 1 d . . . . .
H4WA H 0.713655 0.632231 0.191982 0.097 Uiso 1 1 calc R U . . .
H4WB H 0.693293 0.560800 0.253785 0.097 Uiso 1 1 calc R U . . .
H4WC H 0.824634 0.628478 0.251642 0.097 Uiso 1 1 calc R U . . .
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
O1 Zn1 O4 89.32(8) . . ?
O1 Zn1 N4 135.13(8) . . ?
O4 Zn1 N4 135.37(9) . . ?
O1 Zn1 N5 102.71(9) . . ?
O4 Zn1 N5 101.06(9) . . ?
N4 Zn1 N5 76.41(9) . . ?
O1 Zn1 N3 98.57(9) . . ?
O4 Zn1 N3 97.21(9) . . ?
N4 Zn1 N3 75.65(9) . . ?
N5 Zn1 N3 151.97(9) . . ?
C1 O1 Zn1 116.09(17) . . ?
C12 O4 Zn1 117.45(17) . . ?
C10 N1 C2 119.8(2) . . ?
C10 N1 H1 120.1 . . ?
C2 N1 H1 120.1 . . ?
C21 N2 C13 126.4(3) . . ?
C21 N2 H2N 116.8 . . ?
C13 N2 H2N 116.8 . . ?
C23 N3 C27 118.1(3) . . ?
C23 N3 Zn1 126.6(2) . . ?
C27 N3 Zn1 115.26(19) . . ?
C28 N4 C32 120.1(2) . . ?
C28 N4 Zn1 120.39(19) . . ?
C32 N4 Zn1 119.47(18) . . ?
C37 N5 C33 118.4(3) . . ?
C37 N5 Zn1 126.6(2) . . ?
C33 N5 Zn1 115.01(19) . . ?
O2 C1 O1 124.0(2) . . ?
O2 C1 C2 119.7(2) . . ?
O1 C1 C2 116.2(2) . . ?
C3 C2 N1 123.9(2) . . ?
C3 C2 C1 120.6(2) . . ?
N1 C2 C1 115.5(2) . . ?
C2 C3 C4 130.8(3) . . ?
C2 C3 H3 114.6 . . ?
C4 C3 H3 114.6 . . ?
C9 C4 C5 117.8(3) . . ?
C9 C4 C3 117.5(3) . . ?
C5 C4 C3 124.6(3) . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C6 119.3(3) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 119.9(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C4 C9 C8 121.5(3) . . ?
C4 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
O3 C10 N1 122.2(3) . . ?
O3 C10 C11 122.3(3) . . ?
N1 C10 C11 115.5(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 O4 123.9(3) . . ?
O5 C12 C13 120.7(2) . . ?
O4 C12 C13 115.4(2) . . ?
C14 C13 N2 128.9(3) . . ?
C14 C13 C12 117.8(2) . . ?
N2 C13 C12 113.3(2) . . ?
C13 C14 C15 133.7(3) . . ?
C13 C14 H14 113.2 . . ?
C15 C14 H14 113.2 . . ?
C16 C15 C20 117.7(3) . . ?
C16 C15 C14 117.0(3) . . ?
C20 C15 C14 125.2(3) . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C15 120.7(3) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
O6 C21 N2 123.4(3) . . ?
O6 C21 C22 122.8(3) . . ?
N2 C21 C22 113.8(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 123.2(3) . . ?
N3 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
C23 C24 C25 118.4(3) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C26 C25 C24 119.5(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 118.9(3) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
N3 C27 C26 121.9(3) . . ?
N3 C27 C28 114.7(3) . . ?
C26 C27 C28 123.4(2) . . ?
N4 C28 C29 121.6(3) . . ?
N4 C28 C27 113.9(2) . . ?
C29 C28 C27 124.5(3) . . ?
C28 C29 C30 119.4(3) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 118.0(2) . . ?
C31 C30 C38 121.2(3) . . ?
C29 C30 C38 120.8(3) . . ?
C32 C31 C30 119.7(3) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
N4 C32 C31 121.2(3) . . ?
N4 C32 C33 113.8(2) . . ?
C31 C32 C33 125.0(3) . . ?
N5 C33 C34 121.7(3) . . ?
N5 C33 C32 115.2(3) . . ?
C34 C33 C32 123.1(2) . . ?
C33 C34 C35 119.0(3) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C34 119.3(3) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C37 C36 C35 118.2(3) . . ?
C37 C36 H36 120.9 . . ?
C35 C36 H36 120.9 . . ?
N5 C37 C36 123.2(3) . . ?
N5 C37 H37 118.4 . . ?
C36 C37 H37 118.4 . . ?
C39 C38 C43 117.9(3) . . ?
C39 C38 C30 121.4(3) . . ?
C43 C38 C30 120.8(3) . . ?
C40 C39 C38 121.4(3) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C41 C40 C39 120.9(3) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C42 118.0(3) . . ?
C40 C41 C44 120.9(3) . . ?
C42 C41 C44 121.0(3) . . ?
C41 C42 C43 121.7(3) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C42 C43 C38 120.1(3) . . ?
C42 C43 H43 119.9 . . ?
C38 C43 H43 119.9 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C1W O1W H1W 109.5 . . ?
O1W C1W H1WA 109.5 . . ?
O1W C1W H1WB 109.5 . . ?
H1WA C1W H1WB 109.5 . . ?
O1W C1W H1WC 109.5 . . ?
H1WA C1W H1WC 109.5 . . ?
H1WB C1W H1WC 109.5 . . ?
C2W O2W H2WO 109.5 . . ?
O2W C2W H2WA 109.5 . . ?
O2W C2W H2WB 109.5 . . ?
H2WA C2W H2WB 109.5 . . ?
O2W C2W H2WC 109.5 . . ?
H2WA C2W H2WC 109.5 . . ?
H2WB C2W H2WC 109.5 . . ?
C3W O3W H3WO 109.5 . . ?
O3W C3W H3WA 109.5 . . ?
O3W C3W H3WB 109.5 . . ?
H3WA C3W H3WB 109.5 . . ?
O3W C3W H3WC 109.5 . . ?
H3WA C3W H3WC 109.5 . . ?
H3WB C3W H3WC 109.5 . . ?
C4W O4W H4WO 109.5 . . ?
O4W C4W H4WA 109.5 . . ?
O4W C4W H4WB 109.5 . . ?
H4WA C4W H4WB 109.5 . . ?
O4W C4W H4WC 109.5 . . ?
H4WA C4W H4WC 109.5 . . ?
H4WB C4W H4WC 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 1.9815(19) . ?
Zn1 O4 1.984(2) . ?
Zn1 N4 2.053(2) . ?
Zn1 N5 2.157(3) . ?
Zn1 N3 2.174(3) . ?
O1 C1 1.276(3) . ?
O2 C1 1.236(3) . ?
O3 C10 1.228(4) . ?
O4 C12 1.272(3) . ?
O5 C12 1.243(3) . ?
O6 C21 1.213(4) . ?
N1 C10 1.353(4) . ?
N1 C2 1.420(3) . ?
N1 H1 0.8800 . ?
N2 C21 1.369(4) . ?
N2 C13 1.405(4) . ?
N2 H2N 0.8800 . ?
N3 C23 1.346(4) . ?
N3 C27 1.348(3) . ?
N4 C28 1.337(3) . ?
N4 C32 1.346(4) . ?
N5 C37 1.337(4) . ?
N5 C33 1.349(3) . ?
C1 C2 1.512(4) . ?
C2 C3 1.345(4) . ?
C3 C4 1.467(4) . ?
C3 H3 0.9500 . ?
C4 C9 1.393(4) . ?
C4 C5 1.407(4) . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.502(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.515(4) . ?
C13 C14 1.343(4) . ?
C14 C15 1.457(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(4) . ?
C15 C20 1.402(4) . ?
C16 C17 1.397(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.507(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.379(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.488(4) . ?
C28 C29 1.388(4) . ?
C29 C30 1.398(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.396(4) . ?
C30 C38 1.484(4) . ?
C31 C32 1.388(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.486(4) . ?
C33 C34 1.384(4) . ?
C34 C35 1.386(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(5) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.392(4) . ?
C38 C43 1.398(4) . ?
C39 C40 1.387(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(5) . ?
C41 C44 1.513(4) . ?
C42 C43 1.395(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O1W C1W 1.398(4) . ?
O1W H1W 0.98(5) . ?
C1W H1WA 0.9800 . ?
C1W H1WB 0.9800 . ?
C1W H1WC 0.9800 . ?
O2W C2W 1.391(5) . ?
O2W H2WO 0.8400 . ?
C2W H2WA 0.9800 . ?
C2W H2WB 0.9800 . ?
C2W H2WC 0.9800 . ?
O3W C3W 1.350(6) . ?
O3W H3WO 0.8400 . ?
C3W H3WA 0.9800 . ?
C3W H3WB 0.9800 . ?
C3W H3WC 0.9800 . ?
O4W C4W 1.406(6) . ?
O4W H4WO 0.8400 . ?
C4W H4WA 0.9800 . ?
C4W H4WB 0.9800 . ?
C4W H4WC 0.9800 . ?
