#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:50:23 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191598 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/13/7041316.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_7041316
loop_
_publ_author_name
'Nicasio, Antonio I.'
'Montilla, Francisco'
'Álvarez, Eleuterio'
'Colodrero, Rosario P.'
'Galindo, Agustín'
_publ_section_title
;
 Synthesis and structural characterization of homochiral 2D coordination
 polymers of zinc and copper with conformationally flexible ditopic
 imidazolium-based dicarboxylate ligands.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              471
_journal_page_last               482
_journal_paper_doi               10.1039/c6dt03712g
_journal_volume                  46
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C42 H38 N4 O8 Zn, 2(C3 H7 N O), H2 O'
_chemical_formula_sum            'C48 H54 N6 O11 Zn'
_chemical_formula_weight         956.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-07-13 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   10.5395(2)
_cell_length_b                   10.5395(2)
_cell_length_c                   36.9255(11)
_cell_measurement_reflns_used    9090
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.67
_cell_measurement_theta_min      3.87
_cell_volume                     3552.20(14)
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            39974
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.10
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.7998
_exptl_absorpt_correction_T_min  0.7587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1506
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         8447
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0369
_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)+(0.0685P)²+1.0685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                8362
_reflns_number_total             8447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03712g2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041314--7041318.cif.
;
_cod_database_code               7041316
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
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
Zn1 Zn 0.47038(4) 0.51675(4) 0.649744(11) 0.03968(10) Uani 1 1 d .
O1 O 0.3481(3) 0.3211(3) 0.67069(9) 0.0557(7) Uani 1 1 d .
O2 O 0.1603(3) 0.1061(3) 0.68233(10) 0.0634(8) Uani 1 1 d .
O3 O 0.5956(3) 0.4490(3) 0.62808(11) 0.0692(9) Uani 1 1 d .
O4 O 0.7804(4) 0.4192(4) 0.61696(11) 0.0728(10) Uani 1 1 d .
O5 O 0.4009(3) 0.5885(3) 0.61072(8) 0.0552(7) Uani 1 1 d .
O6 O 0.2352(4) 0.5951(4) 0.64681(9) 0.0662(8) Uani 1 1 d .
O7 O 0.5386(3) 0.6594(3) 0.68864(8) 0.0573(7) Uani 1 1 d .
O8 O 0.7038(4) 0.8291(3) 0.65183(10) 0.0718(9) Uani 1 1 d .
N1 N -0.0099(3) 0.2295(3) 0.69777(7) 0.0314(5) Uani 1 1 d .
N2 N -0.2306(3) 0.0498(3) 0.69972(7) 0.0374(6) Uani 1 1 d .
N3 N 0.1734(3) 0.7510(3) 0.59855(7) 0.0368(6) Uani 1 1 d .
N4 N -0.0475(3) 0.7125(3) 0.60096(7) 0.0332(5) Uani 1 1 d .
C1 C 0.2223(3) 0.2404(3) 0.68302(9) 0.0364(6) Uani 1 1 d .
C2 C 0.1497(3) 0.3163(3) 0.70281(8) 0.0344(6) Uani 1 1 d .
H2 H 0.1864 0.4158 0.6921 0.041 Uiso 1 1 calc R
C3 C 0.1924(4) 0.3332(4) 0.74321(9) 0.0389(7) Uani 1 1 d .
H3A H 0.1511 0.2345 0.7541 0.047 Uiso 1 1 calc R
H3B H 0.3004 0.3819 0.7451 0.047 Uiso 1 1 calc R
C4 C 0.1398(4) 0.4208(4) 0.76488(8) 0.0403(7) Uani 1 1 d .
C5 C -0.0030(4) 0.3549(5) 0.77810(9) 0.0476(8) Uani 1 1 d .
H5 H -0.0678 0.2534 0.7741 0.057 Uiso 1 1 calc R
C6 C -0.0510(5) 0.4367(6) 0.79701(12) 0.0607(11) Uani 1 1 d .
H6 H -0.1493 0.3917 0.8053 0.073 Uiso 1 1 calc R
C7 C 0.0447(6) 0.5844(6) 0.80380(13) 0.0729(13) Uani 1 1 d .
H7 H 0.0121 0.6407 0.8167 0.087 Uiso 1 1 calc R
C8 C 0.1875(7) 0.6486(6) 0.79161(15) 0.0774(14) Uani 1 1 d .
H8 H 0.2549 0.7484 0.7970 0.093 Uiso 1 1 calc R
C9 C 0.2321(5) 0.5665(5) 0.77147(12) 0.0597(10) Uani 1 1 d .
H9 H 0.3289 0.6127 0.7620 0.072 Uiso 1 1 calc R
C10 C -0.0958(3) 0.0979(4) 0.71163(8) 0.0348(6) Uani 1 1 d .
H10 H -0.0658 0.0467 0.7274 0.042 Uiso 1 1 calc R
C11 C -0.2302(4) 0.1528(5) 0.67687(10) 0.0442(8) Uani 1 1 d .
H11 H -0.3122 0.1454 0.6643 0.053 Uiso 1 1 calc R
C12 C -0.0919(4) 0.2662(4) 0.67566(8) 0.0387(7) Uani 1 1 d .
H12 H -0.0576 0.3541 0.6622 0.046 Uiso 1 1 calc R
C13 C -0.3545(4) -0.0981(4) 0.70790(10) 0.0431(7) Uani 1 1 d .
H13 H -0.3328 -0.1298 0.7315 0.052 Uiso 1 1 calc R
C14 C -0.4972(4) -0.0936(5) 0.71267(11) 0.0520(9) Uani 1 1 d .
H14A H -0.5168 -0.0553 0.6902 0.062 Uiso 1 1 calc R
H14B H -0.5793 -0.1948 0.7163 0.062 Uiso 1 1 calc R
C15 C -0.4934(4) -0.0002(5) 0.74417(10) 0.0495(8) Uani 1 1 d .
C16 C -0.5309(9) 0.1047(10) 0.74024(14) 0.096(2) Uani 1 1 d .
H16 H -0.5603 0.1194 0.7170 0.116 Uiso 1 1 calc R
C17 C -0.5278(11) 0.1921(11) 0.76919(19) 0.123(3) Uani 1 1 d .
H17 H -0.5465 0.2702 0.7651 0.147 Uiso 1 1 calc R
C18 C -0.4978(7) 0.1644(9) 0.80319(16) 0.093(2) Uani 1 1 d .
H18 H -0.5040 0.2164 0.8235 0.112 Uiso 1 1 calc R
C19 C -0.4598(7) 0.0629(8) 0.80719(15) 0.0847(16) Uani 1 1 d .
H19 H -0.4344 0.0463 0.8307 0.102 Uiso 1 1 calc R
C20 C -0.4555(6) -0.0203(6) 0.77862(13) 0.0723(12) Uani 1 1 d .
H20 H -0.4264 -0.0911 0.7828 0.087 Uiso 1 1 calc R
C21 C 0.7198(4) 0.4916(4) 0.61562(9) 0.0396(7) Uani 1 1 d .
C22 C 0.7933(3) 0.6405(3) 0.59604(8) 0.0353(6) Uani 1 1 d .
H22 H 0.7570 0.7035 0.6068 0.042 Uiso 1 1 calc R
C23 C 0.7511(4) 0.6154(4) 0.55538(9) 0.0422(7) Uani 1 1 d .
H23A H 0.7892 0.5549 0.5447 0.051 Uiso 1 1 calc R
H23B H 0.6429 0.5596 0.5533 0.051 Uiso 1 1 calc R
C24 C 0.8086(4) 0.7544(4) 0.53401(8) 0.0415(7) Uani 1 1 d .
C25 C 0.9448(4) 0.8187(5) 0.51695(10) 0.0512(8) Uani 1 1 d .
H25 H 1.0037 0.7740 0.5188 0.061 Uiso 1 1 calc R
C26 C 0.9956(5) 0.9491(5) 0.49710(11) 0.0601(11) Uani 1 1 d .
H26 H 1.0895 0.9929 0.4860 0.072 Uiso 1 1 calc R
C27 C 0.9110(6) 1.0134(5) 0.49364(11) 0.0645(11) Uani 1 1 d .
H27 H 0.9460 1.1018 0.4803 0.077 Uiso 1 1 calc R
C28 C 0.7745(6) 0.9485(6) 0.50968(12) 0.0666(12) Uani 1 1 d .
H28 H 0.7150 0.9922 0.5072 0.080 Uiso 1 1 calc R
C29 C 0.7234(5) 0.8198(5) 0.52937(11) 0.0553(9) Uani 1 1 d .
H29 H 0.6284 0.7758 0.5399 0.066 Uiso 1 1 calc R
C30 C 0.3091(4) 0.6282(4) 0.61933(9) 0.0430(7) Uani 1 1 d .
C31 C 0.2943(4) 0.7239(4) 0.59003(10) 0.0417(7) Uani 1 1 d .
H31 H 0.2689 0.6675 0.5668 0.050 Uiso 1 1 calc R
C32 C 0.4374(4) 0.8670(4) 0.58384(10) 0.0473(8) Uani 1 1 d .
H32A H 0.4602 0.9292 0.6057 0.057 Uiso 1 1 calc R
H32B H 0.5176 0.8450 0.5805 0.057 Uiso 1 1 calc R
C33 C 0.4322(4) 0.9519(4) 0.55119(10) 0.0471(8) Uani 1 1 d .
C34 C 0.3863(5) 0.8859(5) 0.51766(13) 0.0616(10) Uani 1 1 d .
H34 H 0.3577 0.7856 0.5147 0.074 Uiso 1 1 calc R
C35 C 0.3820(6) 0.9680(6) 0.48771(12) 0.0700(12) Uani 1 1 d .
H35 H 0.3504 0.9222 0.4647 0.084 Uiso 1 1 calc R
C36 C 0.4226(7) 1.1106(6) 0.49163(12) 0.0756(14) Uani 1 1 d .
H36 H 0.4199 1.1656 0.4716 0.091 Uiso 1 1 calc R
C37 C 0.4670(10) 1.1740(6) 0.52433(15) 0.102(2) Uani 1 1 d .
H37 H 0.4966 1.2746 0.5272 0.123 Uiso 1 1 calc R
C38 C 0.4703(7) 1.0956(6) 0.55374(12) 0.0822(17) Uani 1 1 d .
H38 H 0.5000 1.1432 0.5766 0.099 Uiso 1 1 calc R
C39 C 0.0375(4) 0.6640(4) 0.58730(8) 0.0356(6) Uani 1 1 d .
H39 H 0.0058 0.5809 0.5720 0.043 Uiso 1 1 calc R
C40 C 0.0374(4) 0.8326(4) 0.62235(9) 0.0406(7) Uani 1 1 d .
H40 H 0.0049 0.8879 0.6358 0.049 Uiso 1 1 calc R
C41 C 0.1759(4) 0.8568(4) 0.62064(11) 0.0445(8) Uani 1 1 d .
H41 H 0.2593 0.9328 0.6325 0.053 Uiso 1 1 calc R
C42 C 0.6299(4) 0.7908(4) 0.67934(11) 0.0489(8) Uani 1 1 d .
C43 C 0.9513(8) 0.7909(7) 0.73258(14) 0.0840(17) Uani 1 1 d .
H43 H 1.0490 0.8693 0.7299 0.101 Uiso 1 1 calc R
C44 C 0.7750(8) 0.5416(7) 0.72097(15) 0.0882(17) Uani 1 1 d .
H44A H 0.7073 0.5717 0.7305 0.132 Uiso 1 1 calc R
H44B H 0.7755 0.4678 0.7371 0.132 Uiso 1 1 calc R
H44C H 0.7433 0.4998 0.6967 0.132 Uiso 1 1 calc R
C45 C 1.0227(9) 0.6360(8) 0.70089(16) 0.094(2) Uani 1 1 d .
H45A H 1.1217 0.7214 0.7012 0.141 Uiso 1 1 calc R
H45B H 0.9905 0.6085 0.6758 0.141 Uiso 1 1 calc R
H45C H 1.0230 0.5539 0.7133 0.141 Uiso 1 1 calc R
C46 C -0.0109(10) 0.3112(7) 0.56714(17) 0.095(2) Uani 1 1 d .
H46 H -0.1070 0.2875 0.5741 0.114 Uiso 1 1 calc R
O9 O 0.8667(4) 0.8215(4) 0.74920(8) 0.0677(8) Uani 1 1 d .
N5 N 0.9251(6) 0.6710(5) 0.71895(10) 0.0707(11) Uani 1 1 d .
C47 C -0.0511(15) 0.0948(9) 0.5970(2) 0.146(4) Uani 1 1 d U
H47A H -0.0025 0.1032 0.6202 0.218 Uiso 1 1 calc R
H47B H -0.0582 0.0117 0.5834 0.218 Uiso 1 1 calc R
H47C H -0.1496 0.0792 0.6013 0.218 Uiso 1 1 calc R
O10 O 0.0600(6) 0.4245(4) 0.54932(10) 0.0967(14) Uani 1 1 d .
N6 N 0.0307(8) 0.2242(6) 0.57698(14) 0.0987(17) Uani 1 1 d U
C48 C 0.1685(13) 0.2531(12) 0.5694(3) 0.144(3) Uani 1 1 d U
H48A H 0.2165 0.3388 0.5534 0.216 Uiso 1 1 calc R
H48B H 0.1642 0.1683 0.5572 0.216 Uiso 1 1 calc R
H48C H 0.2245 0.2733 0.5919 0.216 Uiso 1 1 calc R
O11 O 0.4744(4) 0.1483(3) 0.64707(7) 0.0506(6) Uani 1 1 d D
H11A H 0.420(4) 0.175(5) 0.6586(11) 0.061 Uiso 1 1 d D
H11B H 0.542(4) 0.226(4) 0.6357(12) 0.061 Uiso 1 1 d D
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
O5 Zn1 O7 108.37(12) . .
O5 Zn1 O3 107.12(14) . .
O7 Zn1 O3 121.94(16) . .
O5 Zn1 O1 121.73(14) . .
O7 Zn1 O1 108.46(13) . .
O3 Zn1 O1 89.23(10) . .
C1 O1 Zn1 140.8(2) . .
C21 O3 Zn1 143.3(3) . .
C30 O5 Zn1 116.2(2) . .
C42 O7 Zn1 115.4(3) . .
C10 N1 C12 109.1(3) . .
C10 N1 C2 125.0(3) . .
C12 N1 C2 125.7(3) . .
C10 N2 C11 108.9(3) . .
C10 N2 C13 123.3(3) . .
C11 N2 C13 127.6(3) . .
C39 N3 C41 108.9(3) . .
C39 N3 C31 122.7(3) . .
C41 N3 C31 128.2(3) . .
C39 N4 C40 108.5(3) . .
C39 N4 C22 124.7(3) . 1_455
C40 N4 C22 126.6(3) . 1_455
O2 C1 O1 123.4(3) . .
O2 C1 C2 119.5(3) . .
O1 C1 C2 116.9(3) . .
N1 C2 C1 109.1(2) . .
N1 C2 C3 111.8(2) . .
C1 C2 C3 109.1(3) . .
N1 C2 H2 108.9 . .
C1 C2 H2 108.9 . .
C3 C2 H2 108.9 . .
C4 C3 C2 113.9(3) . .
C4 C3 H3A 108.8 . .
C2 C3 H3A 108.8 . .
C4 C3 H3B 108.8 . .
C2 C3 H3B 108.8 . .
H3A C3 H3B 107.7 . .
C9 C4 C5 118.8(3) . .
C9 C4 C3 120.4(3) . .
C5 C4 C3 120.9(3) . .
C6 C5 C4 120.4(4) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C5 C6 C7 120.0(4) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C8 C7 C6 119.5(4) . .
C8 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
C7 C8 C9 119.6(5) . .
C7 C8 H8 120.2 . .
C9 C8 H8 120.2 . .
C4 C9 C8 121.6(4) . .
C4 C9 H9 119.2 . .
C8 C9 H9 119.2 . .
N2 C10 N1 108.3(3) . .
N2 C10 H10 125.8 . .
N1 C10 H10 125.8 . .
C12 C11 N2 107.2(3) . .
C12 C11 H11 126.4 . .
N2 C11 H11 126.4 . .
C11 C12 N1 106.5(3) . .
C11 C12 H12 126.7 . .
N1 C12 H12 126.7 . .
N2 C13 C42 111.6(3) . 1_445
N2 C13 C14 110.6(3) . .
C42 C13 C14 111.8(3) 1_445 .
N2 C13 H13 107.5 . .
C42 C13 H13 107.5 1_445 .
C14 C13 H13 107.5 . .
C15 C14 C13 113.6(3) . .
C15 C14 H14A 108.8 . .
C13 C14 H14A 108.8 . .
C15 C14 H14B 108.9 . .
C13 C14 H14B 108.8 . .
H14A C14 H14B 107.7 . .
C16 C15 C20 116.6(5) . .
C16 C15 C14 121.7(4) . .
C20 C15 C14 121.7(4) . .
C15 C16 C17 122.3(5) . .
C15 C16 H16 118.8 . .
C17 C16 H16 118.8 . .
C18 C17 C16 119.6(6) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C19 C18 C17 118.2(6) . .
C19 C18 H18 120.9 . .
C17 C18 H18 120.9 . .
C18 C19 C20 123.0(5) . .
C18 C19 H19 118.5 . .
C20 C19 H19 118.5 . .
C15 C20 C19 120.1(5) . .
C15 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
O4 C21 O3 123.2(3) . .
O4 C21 C22 120.3(3) . .
O3 C21 C22 116.4(3) . .
N4 C22 C21 109.4(3) 1_655 .
N4 C22 C23 111.4(2) 1_655 .
C21 C22 C23 109.0(3) . .
N4 C22 H22 109.0 1_655 .
C21 C22 H22 109.0 . .
C23 C22 H22 109.0 . .
C24 C23 C22 113.7(3) . .
C24 C23 H23A 108.8 . .
C22 C23 H23A 108.8 . .
C24 C23 H23B 108.8 . .
C22 C23 H23B 108.8 . .
H23A C23 H23B 107.7 . .
C29 C24 C25 117.9(4) . .
C29 C24 C23 120.3(3) . .
C25 C24 C23 121.8(3) . .
C24 C25 C26 120.4(4) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C27 C26 C25 120.6(4) . .
C27 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
C26 C27 C28 119.3(4) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
C27 C28 C29 120.5(4) . .
C27 C28 H28 119.7 . .
C29 C28 H28 119.7 . .
C28 C29 C24 121.2(4) . .
C28 C29 H29 119.4 . .
C24 C29 H29 119.4 . .
O6 C30 O5 126.6(3) . .
O6 C30 C31 120.9(3) . .
O5 C30 C31 112.5(3) . .
N3 C31 C32 111.4(3) . .
N3 C31 C30 111.0(3) . .
C32 C31 C30 112.3(3) . .
N3 C31 H31 107.3 . .
C32 C31 H31 107.3 . .
C30 C31 H31 107.3 . .
C33 C32 C31 113.1(3) . .
C33 C32 H32A 109.0 . .
C31 C32 H32A 109.0 . .
C33 C32 H32B 109.0 . .
C31 C32 H32B 109.0 . .
H32A C32 H32B 107.8 . .
C38 C33 C34 117.1(4) . .
C38 C33 C32 121.5(4) . .
C34 C33 C32 121.4(4) . .
C33 C34 C35 120.1(4) . .
C33 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
C36 C35 C34 120.4(4) . .
C36 C35 H35 119.8 . .
C34 C35 H35 119.8 . .
C37 C36 C35 119.2(5) . .
C37 C36 H36 120.4 . .
C35 C36 H36 120.4 . .
C36 C37 C38 121.2(5) . .
C36 C37 H37 119.4 . .
C38 C37 H37 119.4 . .
C33 C38 C37 122.1(5) . .
C33 C38 H38 119.0 . .
C37 C38 H38 119.0 . .
N3 C39 N4 108.5(3) . .
N3 C39 H39 125.7 . .
N4 C39 H39 125.7 . .
C41 C40 N4 106.9(3) . .
C41 C40 H40 126.5 . .
N4 C40 H40 126.5 . .
C40 C41 N3 107.1(3) . .
C40 C41 H41 126.4 . .
N3 C41 H41 126.4 . .
O8 C42 O7 126.4(4) . .
O8 C42 C13 121.2(3) . 1_665
O7 C42 C13 112.4(3) . 1_665
O9 C43 N5 129.0(7) . .
O9 C43 H43 115.5 . .
N5 C43 H43 115.5 . .
N5 C44 H44A 109.5 . .
N5 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
N5 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N5 C45 H45A 109.5 . .
N5 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
N5 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O10 C46 N6 126.8(9) . .
O10 C46 H46 116.6 . .
N6 C46 H46 116.6 . .
C43 N5 C45 128.8(7) . .
C43 N5 C44 120.0(5) . .
C45 N5 C44 111.2(5) . .
N6 C47 H47A 109.5 . .
N6 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
N6 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C46 N6 C48 120.2(9) . .
C46 N6 C47 126.5(9) . .
C48 N6 C47 113.3(8) . .
N6 C48 H48A 109.5 . .
N6 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
N6 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
H11A O11 H11B 107(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.934(3) .
Zn1 O7 1.939(3) .
Zn1 O3 1.958(3) .
Zn1 O1 1.963(3) .
O1 C1 1.250(4) .
O2 C1 1.227(4) .
O3 C21 1.241(4) .
O4 C21 1.217(5) .
O5 C30 1.272(5) .
O6 C30 1.219(5) .
O7 C42 1.277(5) .
O8 C42 1.219(5) .
N1 C10 1.323(4) .
N1 C12 1.377(4) .
N1 C2 1.470(4) .
N2 C10 1.323(4) .
N2 C11 1.373(5) .
N2 C13 1.480(4) .
N3 C39 1.324(5) .
N3 C41 1.371(5) .
N3 C31 1.472(4) .
N4 C39 1.333(4) .
N4 C40 1.376(4) .
N4 C22 1.467(4) 1_455
C1 C2 1.540(4) .
C2 C3 1.542(4) .
C2 H2 1.0000 .
C3 C4 1.520(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C9 1.368(6) .
C4 C5 1.393(5) .
C5 C6 1.386(6) .
C5 H5 0.9500 .
C6 C7 1.391(8) .
C6 H6 0.9500 .
C7 C8 1.381(8) .
C7 H7 0.9500 .
C8 C9 1.388(7) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.347(6) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C42 1.522(6) 1_445
C13 C14 1.538(5) .
C13 H13 1.0000 .
C14 C15 1.511(6) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.355(7) .
C15 C20 1.381(6) .
C16 C17 1.401(10) .
C16 H16 0.9500 .
C17 C18 1.362(9) .
C17 H17 0.9500 .
C18 C19 1.324(10) .
C18 H18 0.9500 .
C19 C20 1.387(8) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.539(4) .
C22 N4 1.467(4) 1_655
C22 C23 1.550(5) .
C22 H22 1.0000 .
C23 C24 1.499(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C29 1.390(5) .
C24 C25 1.395(5) .
C25 C26 1.406(6) .
C25 H25 0.9500 .
C26 C27 1.370(7) .
C26 H26 0.9500 .
C27 C28 1.381(7) .
C27 H27 0.9500 .
C28 C29 1.388(6) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C31 1.539(5) .
C31 C32 1.525(5) .
C31 H31 1.0000 .
C32 C33 1.519(5) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C38 1.362(7) .
C33 C34 1.384(6) .
C34 C35 1.418(7) .
C34 H34 0.9500 .
C35 C36 1.349(8) .
C35 H35 0.9500 .
C36 C37 1.346(8) .
C36 H36 0.9500 .
C37 C38 1.375(8) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C41 1.351(6) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 C13 1.522(6) 1_665
C43 O9 1.250(7) .
C43 N5 1.256(7) .
C43 H43 0.9500 .
C44 N5 1.487(9) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 N5 1.420(7) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 O10 1.235(8) .
C46 N6 1.251(9) .
C46 H46 0.9500 .
C47 N6 1.405(11) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
N6 C48 1.356(12) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
O11 H11A 0.867(19) .
O11 H11B 0.879(19) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O11 H11A O1 0.867(19) 2.08(3) 2.878(4) 153(4)
O11 H11B O3 0.879(19) 2.14(4) 2.850(4) 138(4)
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
O5 Zn1 O1 C1 -49.3(5) . .
O7 Zn1 O1 C1 77.3(5) . .
O3 Zn1 O1 C1 -159.1(4) . .
O5 Zn1 O3 C21 78.3(6) . .
O7 Zn1 O3 C21 -47.2(6) . .
O1 Zn1 O3 C21 -158.6(5) . .
O7 Zn1 O5 C30 -51.4(3) . .
O3 Zn1 O5 C30 175.3(3) . .
O1 Zn1 O5 C30 75.3(3) . .
O5 Zn1 O7 C42 -51.6(3) . .
O3 Zn1 O7 C42 73.3(3) . .
O1 Zn1 O7 C42 174.3(3) . .
Zn1 O1 C1 O2 152.5(4) . .
Zn1 O1 C1 C2 -32.8(6) . .
C10 N1 C2 C1 67.8(4) . .
C12 N1 C2 C1 -106.5(3) . .
C10 N1 C2 C3 -52.9(4) . .
C12 N1 C2 C3 132.8(3) . .
O2 C1 C2 N1 -36.0(4) . .
O1 C1 C2 N1 149.2(3) . .
O2 C1 C2 C3 86.4(4) . .
O1 C1 C2 C3 -88.4(4) . .
N1 C2 C3 C4 -65.1(3) . .
C1 C2 C3 C4 174.1(3) . .
C2 C3 C4 C9 -97.2(4) . .
C2 C3 C4 C5 82.2(4) . .
C9 C4 C5 C6 1.1(6) . .
C3 C4 C5 C6 -178.3(3) . .
C4 C5 C6 C7 -1.9(7) . .
C5 C6 C7 C8 -0.1(8) . .
C6 C7 C8 C9 2.6(9) . .
C5 C4 C9 C8 1.5(7) . .
C3 C4 C9 C8 -179.1(4) . .
C7 C8 C9 C4 -3.4(8) . .
C11 N2 C10 N1 1.3(4) . .
C13 N2 C10 N1 176.1(3) . .
C12 N1 C10 N2 -1.1(3) . .
C2 N1 C10 N2 -176.2(3) . .
C10 N2 C11 C12 -1.1(4) . .
C13 N2 C11 C12 -175.5(3) . .
N2 C11 C12 N1 0.4(4) . .
C10 N1 C12 C11 0.5(4) . .
C2 N1 C12 C11 175.5(3) . .
C10 N2 C13 C42 -90.4(4) . 1_445
C11 N2 C13 C42 83.3(4) . 1_445
C10 N2 C13 C14 144.4(3) . .
C11 N2 C13 C14 -41.9(5) . .
N2 C13 C14 C15 -62.8(4) . .
C42 C13 C14 C15 172.2(3) 1_445 .
C13 C14 C15 C16 129.0(5) . .
C13 C14 C15 C20 -52.8(5) . .
C20 C15 C16 C17 1.8(11) . .
C14 C15 C16 C17 -180.0(7) . .
C15 C16 C17 C18 -5.5(14) . .
C16 C17 C18 C19 5.8(13) . .
C17 C18 C19 C20 -2.9(12) . .
C16 C15 C20 C19 1.3(8) . .
C14 C15 C20 C19 -177.0(5) . .
C18 C19 C20 C15 -0.7(10) . .
Zn1 O3 C21 O4 150.2(4) . .
Zn1 O3 C21 C22 -33.0(7) . .
O4 C21 C22 N4 -34.5(5) . 1_655
O3 C21 C22 N4 148.6(3) . 1_655
O4 C21 C22 C23 87.5(4) . .
O3 C21 C22 C23 -89.4(4) . .
N4 C22 C23 C24 -63.1(4) 1_655 .
C21 C22 C23 C24 176.1(3) . .
C22 C23 C24 C29 -92.5(4) . .
C22 C23 C24 C25 90.4(4) . .
C29 C24 C25 C26 2.7(6) . .
C23 C24 C25 C26 180.0(4) . .
C24 C25 C26 C27 -1.3(7) . .
C25 C26 C27 C28 -0.4(7) . .
C26 C27 C28 C29 0.5(7) . .
C27 C28 C29 C24 1.1(7) . .
C25 C24 C29 C28 -2.7(6) . .
C23 C24 C29 C28 -180.0(4) . .
Zn1 O5 C30 O6 -18.5(6) . .
Zn1 O5 C30 C31 163.1(2) . .
C39 N3 C31 C32 143.9(3) . .
C41 N3 C31 C32 -41.6(5) . .
C39 N3 C31 C30 -90.2(4) . .
C41 N3 C31 C30 84.3(4) . .
O6 C30 C31 N3 -6.2(5) . .
O5 C30 C31 N3 172.2(3) . .
O6 C30 C31 C32 119.2(4) . .
O5 C30 C31 C32 -62.4(4) . .
N3 C31 C32 C33 -63.8(4) . .
C30 C31 C32 C33 171.0(3) . .
C31 C32 C33 C38 127.7(5) . .
C31 C32 C33 C34 -51.3(5) . .
C38 C33 C34 C35 0.7(7) . .
C32 C33 C34 C35 179.7(4) . .
C33 C34 C35 C36 0.1(8) . .
C34 C35 C36 C37 -0.1(10) . .
C35 C36 C37 C38 -0.6(12) . .
C34 C33 C38 C37 -1.4(9) . .
C32 C33 C38 C37 179.5(6) . .
C36 C37 C38 C33 1.5(12) . .
C41 N3 C39 N4 1.2(4) . .
C31 N3 C39 N4 176.6(3) . .
C40 N4 C39 N3 -1.5(3) . .
C22 N4 C39 N3 -176.8(3) 1_455 .
C39 N4 C40 C41 1.2(4) . .
C22 N4 C40 C41 176.4(3) 1_455 .
N4 C40 C41 N3 -0.4(4) . .
C39 N3 C41 C40 -0.5(4) . .
C31 N3 C41 C40 -175.5(3) . .
Zn1 O7 C42 O8 -19.3(6) . .
Zn1 O7 C42 C13 163.7(2) . 1_665
O9 C43 N5 C45 -178.2(5) . .
O9 C43 N5 C44 1.2(8) . .
O10 C46 N6 C48 2.6(10) . .
O10 C46 N6 C47 -179.4(6) . .
