#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:25:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179630 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/94/4509489.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509489
loop_
_publ_author_name
'Basu, Tannistha'
'Sparkes, Hazel A.'
'Bhunia, Manas Kumar'
'Mondal, Raju'
_publ_section_title
;
 Identification of Reaction Conditions That Can Reproducibly Lead to a
 Particular Vertex Geometry: Quest for a Robust and Reproducible
 Metal-Carboxylate Noncluster-type SBU
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3488
_journal_paper_doi               10.1021/cg900195f
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C19 H30 N4 O5 Zn'
_chemical_formula_weight         459.84
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.3051(5)
_cell_length_b                   18.6004(5)
_cell_length_c                   13.0542(4)
_cell_measurement_reflns_used    9534
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.20
_cell_volume                     4444.7(2)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            65562
_diffrn_reflns_theta_full        26.15
_diffrn_reflns_theta_max         26.15
_diffrn_reflns_theta_min         1.09
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.848064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), R(int)=0.0748 before correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         8785
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0420
_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)+(0.0507P)²+2.6479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                7687
_reflns_number_total             8785
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg900195fsup2.cif
_cod_data_source_block           rm41
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2
_cod_database_code               4509489
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.02397(2) 0.22479(3) 0.50570(4) 0.02675(12) Uani 1 1 d . . .
N2 N 0.1057(2) 0.1397(2) 0.6651(3) 0.0317(9) Uani 1 1 d . . .
H2A H 0.1451 0.1628 0.6509 0.038 Uiso 1 1 calc R . .
N1 N 0.0391(2) 0.1563(2) 0.6260(3) 0.0286(9) Uani 1 1 d . . .
C7' C 0.0000 0.0000 0.7926(5) 0.0321(18) Uani 1 2 d S . .
N4 N -0.0772(2) 0.1530(2) 0.3642(3) 0.0305(9) Uani 1 1 d . . .
H4A H -0.1112 0.1823 0.3824 0.037 Uiso 1 1 calc R . .
N3 N -0.0081(2) 0.1550(2) 0.3986(3) 0.0289(9) Uani 1 1 d . . .
C7 C 0.0000 0.0000 0.2221(5) 0.0346(19) Uani 1 2 d S . .
O1 O -0.04613(17) 0.29768(18) 0.5503(3) 0.0363(8) Uani 1 1 d . . .
O2 O -0.14516(17) 0.25668(18) 0.4715(3) 0.0375(8) Uani 1 1 d . . .
C1 C -0.0063(3) 0.1071(3) 0.6661(3) 0.0299(11) Uani 1 1 d . . .
C5 C -0.0195(3) 0.0645(3) 0.2867(3) 0.0280(10) Uani 1 1 d . . .
C8 C -0.0852(3) 0.1074(3) 0.6390(4) 0.0394(12) Uani 1 1 d . . .
H8A H -0.0949 0.1459 0.5920 0.059 Uiso 1 1 calc R . .
H8B H -0.1138 0.1140 0.6999 0.059 Uiso 1 1 calc R . .
H8C H -0.0979 0.0624 0.6076 0.059 Uiso 1 1 calc R . .
C4 C 0.0267(3) 0.1016(3) 0.3534(3) 0.0296(10) Uani 1 1 d . . .
C11 C -0.1588(3) 0.0846(3) 0.2491(4) 0.0423(13) Uani 1 1 d . . .
H11A H -0.1931 0.1194 0.2744 0.063 Uiso 1 1 calc R . .
H11B H -0.1753 0.0372 0.2664 0.063 Uiso 1 1 calc R . .
H11C H -0.1550 0.0889 0.1760 0.063 Uiso 1 1 calc R . .
C2 C 0.0319(3) 0.0609(2) 0.7322(3) 0.0279(10) Uani 1 1 d . . .
C6 C -0.0861(3) 0.0976(3) 0.2962(4) 0.0330(11) Uani 1 1 d . . .
C3 C 0.1027(3) 0.0831(3) 0.7282(3) 0.0315(11) Uani 1 1 d . . .
C14 C -0.1459(3) 0.4274(3) 0.4932(4) 0.0411(11) Uani 1 1 d . . .
H14A H -0.1589 0.4115 0.4248 0.049 Uiso 1 1 calc R . .
H14B H -0.0949 0.4415 0.4920 0.049 Uiso 1 1 calc R . .
C13 C -0.1549(3) 0.3653(3) 0.5665(4) 0.0406(12) Uani 1 1 d . . .
H13A H -0.2063 0.3533 0.5728 0.049 Uiso 1 1 calc R . .
H13B H -0.1369 0.3789 0.6337 0.049 Uiso 1 1 calc R . .
C16 C -0.1787(3) 0.5560(3) 0.4466(4) 0.0441(13) Uani 1 1 d . . .
H16A H -0.1282 0.5713 0.4526 0.053 Uiso 1 1 calc R . .
H16B H -0.1862 0.5397 0.3769 0.053 Uiso 1 1 calc R . .
C12 C -0.1129(3) 0.3006(3) 0.5274(3) 0.0317(11) Uani 1 1 d . . .
C17 C -0.2268(3) 0.6188(3) 0.4659(4) 0.0460(13) Uani 1 1 d . . .
H17A H -0.2196 0.6357 0.5354 0.055 Uiso 1 1 calc R . .
H17B H -0.2775 0.6042 0.4590 0.055 Uiso 1 1 calc R . .
C9 C 0.1701(3) 0.0557(3) 0.7790(5) 0.0480(14) Uani 1 1 d . . .
H9A H 0.2111 0.0845 0.7587 0.072 Uiso 1 1 calc R . .
H9B H 0.1783 0.0067 0.7590 0.072 Uiso 1 1 calc R . .
H9C H 0.1643 0.0582 0.8520 0.072 Uiso 1 1 calc R . .
C15 C -0.1917(3) 0.4923(3) 0.5203(4) 0.0442(13) Uani 1 1 d . . .
H15A H -0.1802 0.5072 0.5896 0.053 Uiso 1 1 calc R . .
H15B H -0.2429 0.4790 0.5183 0.053 Uiso 1 1 calc R . .
C10 C 0.1058(3) 0.0870(3) 0.3751(4) 0.0386(12) Uani 1 1 d . . .
H10A H 0.1237 0.1214 0.4237 0.058 Uiso 1 1 calc R . .
H10B H 0.1333 0.0907 0.3127 0.058 Uiso 1 1 calc R . .
H10C H 0.1110 0.0394 0.4027 0.058 Uiso 1 1 calc R . .
Zn2 Zn -0.27150(3) -0.01478(3) 0.01155(4) 0.03059(14) Uani 1 1 d . . .
O1A O -0.20553(19) 0.06049(19) -0.0367(3) 0.0409(9) Uani 1 1 d . . .
N1A N -0.3422(2) 0.0116(2) 0.1234(3) 0.0309(9) Uani 1 1 d . . .
N4A N -0.3557(2) -0.0974(2) -0.1445(3) 0.0365(10) Uani 1 1 d . . .
H4AA H -0.3309 -0.1350 -0.1284 0.044 Uiso 1 1 calc R . .
C2A C -0.4373(3) -0.0279(3) -0.2144(3) 0.0354(12) Uani 1 1 d . . .
C12A C -0.2057(3) 0.1266(3) -0.0128(4) 0.0380(11) Uani 1 1 d . . .
N3A N -0.3426(2) -0.0300(2) -0.1069(3) 0.0315(9) Uani 1 1 d . . .
C7B C -0.5000 0.0000 -0.2772(6) 0.049(3) Uani 1 2 d S . .
N2A N -0.3452(2) 0.0779(3) 0.1630(3) 0.0330(10) Uani 1 1 d . . .
C7A C -0.5000 0.0000 0.2981(6) 0.040(2) Uani 1 2 d S . .
O2A O -0.2494(2) 0.15449(18) 0.0484(3) 0.0412(9) Uani 1 1 d . . .
C4A C -0.3970(3) -0.0244(3) 0.1664(3) 0.0323(11) Uani 1 1 d . . .
C5A C -0.4339(3) 0.0201(3) 0.2344(3) 0.0345(11) Uani 1 1 d . . .
C1A C -0.3926(3) 0.0120(3) -0.1481(3) 0.0306(11) Uani 1 1 d . . .
C14A C -0.0722(3) 0.1588(3) -0.0112(5) 0.0483(13) Uani 1 1 d . . .
H14C H -0.0754 0.1692 0.0614 0.058 Uiso 1 1 calc R . .
H14D H -0.0588 0.1086 -0.0188 0.058 Uiso 1 1 calc R . .
C6A C -0.4005(3) 0.0854(3) 0.2303(3) 0.0354(12) Uani 1 1 d . . .
C3A C -0.4118(3) -0.0973(3) -0.2095(4) 0.0396(13) Uani 1 1 d . . .
C11A C -0.4143(3) 0.1559(3) 0.2811(4) 0.0493(15) Uani 1 1 d . . .
H11D H -0.3787 0.1903 0.2584 0.074 Uiso 1 1 calc R . .
H11E H -0.4109 0.1503 0.3540 0.074 Uiso 1 1 calc R . .
H11F H -0.4624 0.1726 0.2635 0.074 Uiso 1 1 calc R . .
C9A C -0.4364(4) -0.1660(3) -0.2598(5) 0.0580(17) Uani 1 1 d . . .
H9AA H -0.4052 -0.2047 -0.2387 0.087 Uiso 1 1 calc R . .
H9AB H -0.4339 -0.1608 -0.3329 0.087 Uiso 1 1 calc R . .
H9AC H -0.4858 -0.1763 -0.2400 0.087 Uiso 1 1 calc R . .
C8A C -0.3967(3) 0.0898(3) -0.1231(4) 0.0411(12) Uani 1 1 d . . .
H8AA H -0.3582 0.1020 -0.0762 0.062 Uiso 1 1 calc R . .
H8AB H -0.4431 0.1002 -0.0923 0.062 Uiso 1 1 calc R . .
H8AC H -0.3913 0.1175 -0.1847 0.062 Uiso 1 1 calc R . .
C10A C -0.4118(3) -0.1016(3) 0.1380(4) 0.0456(13) Uani 1 1 d . . .
H10D H -0.3762 -0.1173 0.0888 0.068 Uiso 1 1 calc R . .
H10E H -0.4598 -0.1054 0.1088 0.068 Uiso 1 1 calc R . .
H10F H -0.4088 -0.1311 0.1981 0.068 Uiso 1 1 calc R . .
C13A C -0.1473(3) 0.1716(3) -0.0615(5) 0.0526(15) Uani 1 1 d . . .
H13C H -0.1601 0.2220 -0.0552 0.063 Uiso 1 1 calc R . .
H13D H -0.1443 0.1602 -0.1338 0.063 Uiso 1 1 calc R . .
C18 C -0.2110(3) 0.6801(3) 0.3911(4) 0.0444(13) Uani 1 1 d . . .
H18A H -0.2161 0.6626 0.3215 0.053 Uiso 1 1 calc R . .
H18B H -0.2466 0.7181 0.4012 0.053 Uiso 1 1 calc R . .
C15A C -0.0140(3) 0.2052(4) -0.0589(5) 0.0588(17) Uani 1 1 d . . .
H15C H -0.0238 0.2551 -0.0418 0.071 Uiso 1 1 calc R . .
H15D H -0.0168 0.2006 -0.1328 0.071 Uiso 1 1 calc R . .
C16A C 0.0634(3) 0.1864(4) -0.0243(5) 0.0599(17) Uani 1 1 d . . .
H16C H 0.0729 0.1366 -0.0417 0.072 Uiso 1 1 calc R . .
H16D H 0.0976 0.2158 -0.0625 0.072 Uiso 1 1 calc R . .
C17A C 0.0776(3) 0.1964(3) 0.0865(4) 0.0474(14) Uani 1 1 d . . .
H17C H 0.0521 0.1594 0.1247 0.057 Uiso 1 1 calc R . .
H17D H 0.0583 0.2426 0.1078 0.057 Uiso 1 1 calc R . .
C18A C 0.1596(3) 0.1930(3) 0.1119(5) 0.0445(13) Uani 1 1 d . . .
H18C H 0.1850 0.2302 0.0739 0.053 Uiso 1 1 calc R . .
H18D H 0.1664 0.2025 0.1843 0.053 Uiso 1 1 calc R . .
C19A C 0.1928(3) 0.1207(3) 0.0860(4) 0.0438(14) Uani 1 1 d . . .
O3A O 0.2408(2) 0.1169(2) 0.0184(3) 0.0536(10) Uani 1 1 d . . .
O4A O 0.1717(3) 0.0652(3) 0.1278(5) 0.092(2) Uani 1 1 d . . .
C19 C -0.1358(3) 0.7099(3) 0.4055(4) 0.0360(12) Uani 1 1 d . . .
O4 O -0.12210(16) 0.73661(17) 0.4934(3) 0.0362(7) Uani 1 1 d . . .
O3 O -0.0912(3) 0.7090(3) 0.3365(3) 0.0729(15) Uani 1 1 d . . .
H22A H -0.319(3) 0.110(3) 0.139(4) 0.039(16) Uiso 1 1 d . . .
H7B H -0.036(2) 0.014(2) 0.835(3) 0.012(10) Uiso 1 1 d . . .
H7A H 0.040(3) 0.009(3) 0.182(3) 0.023(12) Uiso 1 1 d . . .
H7C H -0.505(3) 0.044(3) 0.330(4) 0.038(16) Uiso 1 1 d . . .
H7D H -0.485(3) 0.037(3) -0.314(4) 0.042(16) Uiso 1 1 d . . .
O2W O -0.2366(3) 0.2827(2) 0.1406(4) 0.0832(16) Uani 1 1 d D A 1
H2WA H -0.2218 0.2737 0.1814 0.125 Uiso 1 1 d D B 1
H2WB H -0.2313 0.2303 0.0851 0.125 Uiso 1 1 d D C 1
O1W O -0.2687 0.2788 0.3569 0.102 Uani 1 1 d . D 2
H1WA H -0.2429 0.2707 0.3874 0.154 Uiso 1 1 d . E 2
H1WB H -0.2665 0.2654 0.3075 0.154 Uiso 1 1 d . F 2
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
O4 Zn1 O1 112.05(14) 2_565 . y
O4 Zn1 N3 117.04(15) 2_565 . y
O1 Zn1 N3 117.81(15) . . y
O4 Zn1 N1 99.70(15) 2_565 . y
O1 Zn1 N1 107.03(15) . . y
N3 Zn1 N1 99.98(16) . . y
C3 N2 N1 112.0(4) . . ?
C3 N2 H2A 124.0 . . ?
N1 N2 H2A 124.0 . . ?
C1 N1 N2 104.7(4) . . ?
C1 N1 Zn1 129.9(3) . . ?
N2 N1 Zn1 123.6(3) . . ?
C2 C7' C2 116.5(6) 2 . ?
C2 C7' H7B 105(3) 2 . ?
C2 C7' H7B 113(3) . . ?
N3 N4 C6 110.4(4) . . ?
N3 N4 H4A 124.8 . . ?
C6 N4 H4A 124.8 . . ?
C4 N3 N4 106.5(4) . . ?
C4 N3 Zn1 131.4(3) . . ?
N4 N3 Zn1 121.9(3) . . ?
C5 C7 C5 112.1(5) . 2 ?
C5 C7 H7A 111(3) . . ?
C5 C7 H7A 106(3) 2 . ?
C12 O1 Zn1 126.6(3) . . ?
N1 C1 C2 110.4(4) . . ?
N1 C1 C8 120.4(5) . . ?
C2 C1 C8 129.2(5) . . ?
C6 C5 C4 105.0(4) . . ?
C6 C5 C7 128.2(4) . . ?
C4 C5 C7 126.7(4) . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C4 C5 111.1(5) . . ?
N3 C4 C10 121.2(4) . . ?
C5 C4 C10 127.7(5) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C2 C1 105.3(4) . . ?
C3 C2 C7' 128.3(4) . . ?
C1 C2 C7' 126.3(4) . . ?
N4 C6 C5 107.0(4) . . ?
N4 C6 C11 119.8(5) . . ?
C5 C6 C11 133.2(5) . . ?
N2 C3 C2 107.5(4) . . ?
N2 C3 C9 120.7(5) . . ?
C2 C3 C9 131.8(5) . . ?
C13 C14 C15 113.7(5) . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C14 C13 C12 109.8(4) . . ?
C14 C13 H13A 109.7 . . ?
C12 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C17 C16 C15 114.1(4) . . ?
C17 C16 H16A 108.7 . . ?
C15 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C15 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
O2 C12 O1 124.9(4) . . ?
O2 C12 C13 118.5(4) . . ?
O1 C12 C13 116.5(5) . . ?
C16 C17 C18 111.5(5) . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C15 C16 112.5(4) . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1A Zn2 O3A 121.72(17) . 2 y
O1A Zn2 N1A 117.20(17) . . y
O3A Zn2 N1A 112.52(18) 2 . y
O1A Zn2 N3A 104.45(16) . . y
O3A Zn2 N3A 94.71(15) 2 . y
N1A Zn2 N3A 100.00(15) . . y
C12A O1A Zn2 127.8(3) . . ?
C4A N1A N2A 105.6(4) . . ?
C4A N1A Zn2 132.0(3) . . ?
N2A N1A Zn2 122.1(3) . . ?
C3A N4A N3A 111.2(4) . . ?
C3A N4A H4AA 124.4 . . ?
N3A N4A H4AA 124.4 . . ?
C3A C2A C1A 105.7(5) . . ?
C3A C2A C7B 127.5(4) . . ?
C1A C2A C7B 126.8(5) . . ?
O2A C12A O1A 124.4(5) . . ?
O2A C12A C13A 119.9(5) . . ?
O1A C12A C13A 115.8(5) . . ?
C1A N3A N4A 106.0(4) . . ?
C1A N3A Zn2 132.0(3) . . ?
N4A N3A Zn2 120.7(3) . . ?
C2A C7B C2A 113.9(6) 2_455 . ?
C2A C7B H7D 105(4) 2_455 . ?
C2A C7B H7D 109(4) . . ?
N1A N2A C6A 112.2(5) . . ?
N1A N2A H22A 120(4) . . ?
C6A N2A H22A 127(4) . . ?
C5A C7A C5A 113.3(6) 2_455 . ?
C5A C7A H7C 112(4) 2_455 . ?
C5A C7A H7C 97(3) . . ?
N1A C4A C5A 109.7(5) . . ?
N1A C4A C10A 120.7(4) . . ?
C5A C4A C10A 129.6(5) . . ?
C6A C5A C4A 106.8(4) . . ?
C6A C5A C7A 126.9(4) . . ?
C4A C5A C7A 126.3(5) . . ?
N3A C1A C2A 110.0(5) . . ?
N3A C1A C8A 121.6(4) . . ?
C2A C1A C8A 128.4(5) . . ?
C15A C14A C13A 111.4(5) . . ?
C15A C14A H14C 109.3 . . ?
C13A C14A H14C 109.3 . . ?
C15A C14A H14D 109.3 . . ?
C13A C14A H14D 109.3 . . ?
H14C C14A H14D 108.0 . . ?
N2A C6A C5A 105.7(5) . . ?
N2A C6A C11A 120.6(5) . . ?
C5A C6A C11A 133.8(5) . . ?
N4A C3A C2A 107.1(4) . . ?
N4A C3A C9A 120.4(5) . . ?
C2A C3A C9A 132.5(6) . . ?
C6A C11A H11D 109.5 . . ?
C6A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C6A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C3A C9A H9AA 109.5 . . ?
C3A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C3A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C1A C8A H8AA 109.5 . . ?
C1A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C1A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C4A C10A H10D 109.5 . . ?
C4A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C4A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C12A C13A C14A 111.6(5) . . ?
C12A C13A H13C 109.3 . . ?
C14A C13A H13C 109.3 . . ?
C12A C13A H13D 109.3 . . ?
C14A C13A H13D 109.3 . . ?
H13C C13A H13D 108.0 . . ?
C19 C18 C17 111.8(4) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C14A C15A C16A 113.7(5) . . ?
C14A C15A H15C 108.8 . . ?
C16A C15A H15C 108.8 . . ?
C14A C15A H15D 108.8 . . ?
C16A C15A H15D 108.8 . . ?
H15C C15A H15D 107.7 . . ?
C17A C16A C15A 115.0(6) . . ?
C17A C16A H16C 108.5 . . ?
C15A C16A H16C 108.5 . . ?
C17A C16A H16D 108.5 . . ?
C15A C16A H16D 108.5 . . ?
H16C C16A H16D 107.5 . . ?
C16A C17A C18A 112.1(5) . . ?
C16A C17A H17C 109.2 . . ?
C18A C17A H17C 109.2 . . ?
C16A C17A H17D 109.2 . . ?
C18A C17A H17D 109.2 . . ?
H17C C17A H17D 107.9 . . ?
C19A C18A C17A 112.3(5) . . ?
C19A C18A H18C 109.1 . . ?
C17A C18A H18C 109.1 . . ?
C19A C18A H18D 109.1 . . ?
C17A C18A H18D 109.1 . . ?
H18C C18A H18D 107.9 . . ?
O4A C19A O3A 119.2(5) . . ?
O4A C19A C18A 121.4(5) . . ?
O3A C19A C18A 119.4(5) . . ?
C19A O3A Zn2 106.6(4) . 2 ?
O3 C19 O4 122.6(5) . . ?
O3 C19 C18 121.4(5) . . ?
O4 C19 C18 116.0(4) . . ?
C19 O4 Zn1 113.6(3) . 2_565 ?
H2WA O2W H2WB 105.0 . . ?
H1WA O1W H1WB 117.2 . . ?
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 O4 1.941(3) 2_565 y
Zn1 O1 1.955(3) . y
Zn1 N3 1.996(4) . y
Zn1 N1 2.041(4) . y
N2 C3 1.339(6) . ?
N2 N1 1.356(5) . ?
N2 H2A 0.8600 . ?
N1 C1 1.343(6) . ?
C7' C2 1.498(6) 2 ?
C7' C2 1.498(6) . ?
C7' H7B 0.91(4) . ?
N4 N3 1.344(5) . ?
N4 C6 1.370(6) . ?
N4 H4A 0.8600 . ?
N3 C4 1.318(6) . ?
C7 C5 1.508(6) . ?
C7 C5 1.508(6) 2 ?
C7 H7A 0.91(5) . ?
O1 C12 1.259(5) . ?
O2 C12 1.244(6) . ?
C1 C2 1.404(7) . ?
C1 C8 1.488(7) . ?
C5 C6 1.371(7) . ?
C5 C4 1.397(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C4 C10 1.501(7) . ?
C11 C6 1.486(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C2 C3 1.362(7) . ?
C3 C9 1.490(7) . ?
C14 C13 1.509(7) . ?
C14 C15 1.511(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C13 C12 1.518(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C16 C17 1.484(7) . ?
C16 C15 1.545(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.528(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
Zn2 O1A 1.953(3) . y
Zn2 O3A 1.983(3) 2 y
Zn2 N1A 2.011(4) . y
Zn2 N3A 2.041(4) . y
O1A C12A 1.269(6) . ?
N1A C4A 1.330(6) . ?
N1A N2A 1.340(6) . ?
N4A C3A 1.333(7) . ?
N4A N3A 1.368(6) . ?
N4A H4AA 0.8600 . ?
C2A C3A 1.373(8) . ?
C2A C1A 1.405(7) . ?
C2A C7B 1.503(7) . ?
C12A O2A 1.244(6) . ?
C12A C13A 1.501(7) . ?
N3A C1A 1.318(6) . ?
C7B C2A 1.503(7) 2_455 ?
C7B H7D 0.88(5) . ?
N2A C6A 1.348(6) . ?
N2A H22A 0.82(6) . ?
C7A C5A 1.515(6) 2_455 ?
C7A C5A 1.515(6) . ?
C7A H7C 0.92(5) . ?
C4A C5A 1.389(7) . ?
C4A C10A 1.507(7) . ?
C5A C6A 1.361(8) . ?
C1A C8A 1.484(7) . ?
C14A C15A 1.507(8) . ?
C14A C13A 1.541(8) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C6A C11A 1.491(8) . ?
C3A C9A 1.506(7) . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C18 C19 1.496(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C15A C16A 1.528(8) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C16A C17A 1.480(9) . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C17A C18A 1.539(8) . ?
C17A H17C 0.9700 . ?
C17A H17D 0.9700 . ?
C18A C19A 1.514(8) . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
C19A O4A 1.230(7) . ?
C19A O3A 1.247(6) . ?
O3A Zn2 1.983(3) 2 ?
C19 O3 1.216(6) . ?
C19 O4 1.276(6) . ?
O4 Zn1 1.941(3) 2_565 ?
O2W H2WA 0.6210 . ?
O2W H2WB 1.2187 . ?
O1W H1WA 0.6363 . ?
O1W H1WB 0.6926 . ?
