#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:21:07 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179891 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/87/7018785.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_7018785
loop_
_publ_author_name
'Kong, Ling-Wei'
'Ma, Ming-Liang'
'Wu, Liang-Chun'
'Zhao, Xiao-Li'
'Guo, Fang'
'Jiang, Biao'
'Wen, Ke'
_publ_section_title
;
 Carboxylic acid functionalized ortho-linked
 oxacalix[2]benzene[2]pyrazine: synthesis, structure, hydrogen bond and
 metal directed self-assembly.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5625
_journal_page_last               5633
_journal_paper_doi               10.1039/c2dt11283c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C49 H40 N8 O21 Zn'
_chemical_formula_weight         1142.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 109.4960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9673(7)
_cell_length_b                   20.9503(8)
_cell_length_c                   13.7307(5)
_cell_measurement_reflns_used    9301
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      2.29
_cell_volume                     4872.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            54979
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.9650
_exptl_absorpt_correction_T_min  0.7461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         8552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0479
_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)+(0.0619P)²+11.4327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                6955
_reflns_number_total             8552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11283c.txt
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               7018785
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.64237(2) 0.764594(17) 0.40126(3) 0.02070(12) Uani 1 1 d .
O9 O 0.56466(13) 0.80773(10) -0.08891(16) 0.0219(5) Uani 1 1 d .
O10 O 0.56425(15) 0.86868(12) -0.2228(2) 0.0349(6) Uani 1 1 d .
O11 O 0.09991(17) 0.88111(14) -0.1113(2) 0.0450(7) Uani 1 1 d .
O12 O 0.07563(17) 0.83938(15) -0.2675(2) 0.0473(7) Uani 1 1 d .
O13 O 0.52470(12) 0.89891(10) 0.04156(16) 0.0216(5) Uani 1 1 d .
O14 O 0.40011(14) 0.97709(11) 0.04188(19) 0.0286(5) Uani 1 1 d .
O15 O 0.34634(14) 0.76160(12) 0.10761(19) 0.0315(6) Uani 1 1 d .
O16 O 0.21098(13) 0.83140(12) 0.04841(18) 0.0291(5) Uani 1 1 d .
N5 N 0.54364(15) 0.80270(13) 0.2638(2) 0.0237(6) Uani 1 1 d .
N6 N 0.43668(15) 0.82710(13) 0.0691(2) 0.0216(6) Uani 1 1 d .
N7 N 0.2652(2) 0.97941(18) 0.1842(3) 0.0454(9) Uani 1 1 d .
N8 N 0.30059(16) 0.90682(13) 0.0389(2) 0.0239(6) Uani 1 1 d .
O1 O 1.15326(18) 0.57882(14) 0.8396(2) 0.0456(7) Uani 1 1 d .
O2 O 1.21876(15) 0.61902(13) 0.9953(2) 0.0409(7) Uani 1 1 d .
O3 O 0.70715(19) 0.59086(14) 0.9954(2) 0.0516(8) Uani 1 1 d .
O4 O 0.71996(13) 0.66609(10) 0.88767(17) 0.0233(5) Uani 1 1 d .
O5 O 1.05038(14) 0.66653(12) 0.71982(17) 0.0286(5) Uani 1 1 d .
O6 O 0.93129(14) 0.74876(12) 0.71715(19) 0.0317(6) Uani 1 1 d .
O7 O 0.84589(13) 0.52393(11) 0.67466(18) 0.0269(5) Uani 1 1 d .
O8 O 0.74097(12) 0.60173(10) 0.72171(16) 0.0208(5) Uani 1 1 d .
N1 N 0.95116(18) 0.56667(15) 0.5055(2) 0.0317(7) Uani 1 1 d .
N2 N 0.95269(15) 0.59182(13) 0.7039(2) 0.0222(6) Uani 1 1 d .
N3 N 0.73675(16) 0.72323(13) 0.5387(2) 0.0262(6) Uani 1 1 d .
N4 N 0.83602(15) 0.67694(12) 0.7263(2) 0.0206(6) Uani 1 1 d .
C1 C 1.09390(19) 0.66201(15) 0.9064(3) 0.0238(7) Uani 1 1 d .
C2 C 1.04055(19) 0.68334(16) 0.8134(2) 0.0229(7) Uani 1 1 d .
C3 C 0.98061(19) 0.72497(16) 0.8123(3) 0.0250(7) Uani 1 1 d .
C4 C 0.9724(2) 0.74565(17) 0.9037(3) 0.0297(8) Uani 1 1 d .
H4A H 0.9314 0.7746 0.9026 0.036 Uiso 1 1 calc R
C5 C 1.0243(2) 0.72390(17) 0.9968(3) 0.0316(8) Uani 1 1 d .
H5A H 1.0184 0.7372 1.0599 0.038 Uiso 1 1 calc R
C6 C 1.0848(2) 0.68294(17) 0.9979(3) 0.0285(8) Uani 1 1 d .
H6A H 1.1208 0.6688 1.0622 0.034 Uiso 1 1 calc R
C7 C 0.79248(18) 0.57031(15) 0.9004(2) 0.0213(7) Uani 1 1 d .
C8 C 0.84319(19) 0.53060(16) 0.9746(3) 0.0249(7) Uani 1 1 d .
H8A H 0.8397 0.5294 1.0421 0.030 Uiso 1 1 calc R
C9 C 0.89844(19) 0.49293(17) 0.9521(3) 0.0284(8) Uani 1 1 d .
H9A H 0.9338 0.4674 1.0046 0.034 Uiso 1 1 calc R
C10 C 0.90239(19) 0.49233(16) 0.8533(3) 0.0271(7) Uani 1 1 d .
H10A H 0.9400 0.4663 0.8372 0.033 Uiso 1 1 calc R
C11 C 0.85109(18) 0.53001(15) 0.7785(3) 0.0222(7) Uani 1 1 d .
C12 C 0.79719(17) 0.56954(14) 0.8016(2) 0.0183(6) Uani 1 1 d .
C13 C 1.00136(19) 0.62056(16) 0.6638(3) 0.0236(7) Uani 1 1 d .
C14 C 1.0028(2) 0.60775(17) 0.5654(3) 0.0268(7) Uani 1 1 d .
H14A H 1.0404 0.6282 0.5410 0.032 Uiso 1 1 calc R
C15 C 0.8990(2) 0.53904(17) 0.5421(3) 0.0303(8) Uani 1 1 d .
H15A H 0.8605 0.5105 0.5000 0.036 Uiso 1 1 calc R
C16 C 0.90149(18) 0.55228(15) 0.6419(3) 0.0224(7) Uani 1 1 d .
C17 C 0.85758(19) 0.72327(16) 0.6762(3) 0.0240(7) Uani 1 1 d .
C18 C 0.8088(2) 0.74756(17) 0.5824(3) 0.0284(8) Uani 1 1 d .
H18A H 0.8267 0.7813 0.5496 0.034 Uiso 1 1 calc R
C19 C 0.71439(19) 0.67480(16) 0.5857(2) 0.0243(7) Uani 1 1 d .
H19A H 0.6638 0.6559 0.5558 0.029 Uiso 1 1 calc R
C20 C 0.76593(18) 0.65257(15) 0.6786(2) 0.0194(6) Uani 1 1 d .
C21 C 1.1578(2) 0.61592(17) 0.9085(3) 0.0308(8) Uani 1 1 d .
C22 C 0.73470(19) 0.61227(16) 0.9293(3) 0.0242(7) Uani 1 1 d .
C23 C 0.4698(2) 0.89125(16) -0.1442(3) 0.0272(8) Uani 1 1 d .
C24 C 0.46411(19) 0.91289(15) -0.0516(2) 0.0214(7) Uani 1 1 d .
C25 C 0.4013(2) 0.95052(15) -0.0510(3) 0.0243(7) Uani 1 1 d .
C26 C 0.3411(2) 0.96379(19) -0.1416(3) 0.0375(9) Uani 1 1 d .
H26A H 0.2973 0.9889 -0.1405 0.045 Uiso 1 1 calc R
C27 C 0.3446(3) 0.9406(2) -0.2336(3) 0.0552(13) Uani 1 1 d .
H27A H 0.3026 0.9487 -0.2961 0.066 Uiso 1 1 calc R
C28 C 0.4093(3) 0.9054(2) -0.2351(3) 0.0477(11) Uani 1 1 d .
H28A H 0.4123 0.8908 -0.2992 0.057 Uiso 1 1 calc R
C29 C 0.1867(2) 0.80207(17) -0.1322(3) 0.0296(8) Uani 1 1 d .
C30 C 0.2104(2) 0.76542(18) -0.2016(3) 0.0359(9) Uani 1 1 d .
H30A H 0.1791 0.7661 -0.2727 0.043 Uiso 1 1 calc R
C31 C 0.2767(2) 0.72879(19) -0.1709(3) 0.0392(9) Uani 1 1 d .
H31A H 0.2912 0.7044 -0.2201 0.047 Uiso 1 1 calc R
C32 C 0.3228(2) 0.72738(18) -0.0677(3) 0.0356(9) Uani 1 1 d .
H32A H 0.3691 0.7019 -0.0451 0.043 Uiso 1 1 calc R
C33 C 0.3005(2) 0.76358(16) 0.0023(3) 0.0274(8) Uani 1 1 d .
C34 C 0.2328(2) 0.79964(16) -0.0275(3) 0.0258(7) Uani 1 1 d .
C35 C 0.50631(18) 0.85538(15) 0.1032(2) 0.0194(6) Uani 1 1 d .
C36 C 0.56176(18) 0.84260(15) 0.1995(2) 0.0219(7) Uani 1 1 d .
H36A H 0.6123 0.8622 0.2193 0.026 Uiso 1 1 calc R
C37 C 0.47106(19) 0.77699(16) 0.2338(3) 0.0245(7) Uani 1 1 d .
H37A H 0.4555 0.7504 0.2796 0.029 Uiso 1 1 calc R
C38 C 0.41901(18) 0.78950(15) 0.1357(3) 0.0223(7) Uani 1 1 d .
C39 C 0.3388(2) 0.96003(17) 0.0748(3) 0.0270(7) Uani 1 1 d .
C40 C 0.3209(2) 0.9978(2) 0.1458(3) 0.0400(9) Uani 1 1 d .
H40A H 0.3482 1.0369 0.1675 0.048 Uiso 1 1 calc R
C41 C 0.2291(2) 0.92388(19) 0.1534(3) 0.0352(9) Uani 1 1 d .
H41A H 0.1910 0.9087 0.1820 0.042 Uiso 1 1 calc R
C42 C 0.24747(19) 0.88856(17) 0.0798(2) 0.0253(7) Uani 1 1 d .
C43 C 0.53920(19) 0.85335(16) -0.1513(2) 0.0231(7) Uani 1 1 d .
C44 C 0.1157(2) 0.84184(18) -0.1771(3) 0.0330(8) Uani 1 1 d .
O01 O 0.61240(16) 0.81790(13) 0.5092(2) 0.0407(7) Uani 1 1 d .
H01 H 0.6331 0.8540 0.5105 0.061 Uiso 1 1 calc R
O02 O 0.67463(14) 0.71233(12) 0.2923(2) 0.0308(6) Uani 1 1 d .
H02 H 0.6413 0.6830 0.2842 0.046 Uiso 1 1 calc R
O03 O 0.97056(17) 0.55497(15) 0.3156(2) 0.0465(7) Uani 1 1 d .
H03A H 0.9622 0.5520 0.3721 0.056 Uiso 1 1 calc R
C03 C 0.9049(3) 0.5821(3) 0.2417(4) 0.0636(14) Uani 1 1 d .
H03D H 0.8615 0.5511 0.2219 0.095 Uiso 1 1 calc R
H03C H 0.9185 0.5939 0.1806 0.095 Uiso 1 1 calc R
H03B H 0.8885 0.6203 0.2705 0.095 Uiso 1 1 calc R
O04 O 0.3318(3) 0.5409(2) 1.0077(4) 0.0956(14) Uani 1 1 d .
H04D H 0.3218 0.5035 1.0218 0.115 Uiso 1 1 calc R
O05 O 0.5033(6) 0.4705(4) 0.8589(6) 0.194(3) Uani 1 1 d .
H05A H 0.4818 0.4458 0.8092 0.291 Uiso 1 1 calc R
C01 C 0.5410(2) 0.82469(16) 0.5238(4) 0.0694(16) Uani 1 1 d .
H01A H 0.5020 0.8412 0.4604 0.104 Uiso 1 1 calc R
H01B H 0.5464 0.8546 0.5806 0.104 Uiso 1 1 calc R
H01C H 0.5235 0.7831 0.5408 0.104 Uiso 1 1 calc R
C02 C 0.75033(18) 0.6853(2) 0.3069(3) 0.0514(11) Uani 1 1 d R
H02A H 0.7909 0.7184 0.3312 0.077 Uiso 1 1 calc R
H02B H 0.7516 0.6679 0.2412 0.077 Uiso 1 1 calc R
H02C H 0.7606 0.6511 0.3583 0.077 Uiso 1 1 calc R
C04 C 0.35624(19) 0.5397(3) 0.9330(3) 0.184(6) Uani 1 1 d R
H04A H 0.3596 0.5834 0.9093 0.277 Uiso 1 1 calc R
H04B H 0.3197 0.5149 0.8767 0.277 Uiso 1 1 calc R
H04C H 0.4087 0.5200 0.9541 0.277 Uiso 1 1 calc R
C05 C 0.50703(19) 0.5340(2) 0.8199(3) 0.329(15) Uani 1 1 d R
H05B H 0.5385 0.5611 0.8770 0.493 Uiso 1 1 d R
H05C H 0.4536 0.5515 0.7910 0.493 Uiso 1 1 d R
H05D H 0.5317 0.5328 0.7661 0.493 Uiso 1 1 d 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
O4 Zn1 O9 177.94(9) 4_575 4_576
O4 Zn1 N3 90.23(9) 4_575 .
O9 Zn1 N3 89.97(9) 4_576 .
O4 Zn1 N5 92.38(9) 4_575 .
O9 Zn1 N5 87.42(9) 4_576 .
N3 Zn1 N5 177.39(10) . .
C43 O9 Zn1 127.0(2) . 4_575
C35 O13 C24 115.6(2) . .
C39 O14 C25 117.1(3) . .
C38 O15 C33 117.1(3) . .
C42 O16 C34 115.4(2) . .
C36 N5 C37 118.4(3) . .
C36 N5 Zn1 118.5(2) . .
C37 N5 Zn1 121.7(2) . .
C35 N6 C38 116.1(3) . .
C41 N7 C40 118.5(3) . .
C42 N8 C39 116.7(3) . .
C22 O4 Zn1 129.7(2) . 4_576
C13 O5 C2 116.2(2) . .
C17 O6 C3 118.0(3) . .
C16 O7 C11 119.3(2) . .
C20 O8 C12 117.5(2) . .
C14 N1 C15 118.7(3) . .
C16 N2 C13 115.6(3) . .
C18 N3 C19 118.5(3) . .
C18 N3 Zn1 125.3(2) . .
C19 N3 Zn1 115.8(2) . .
C20 N4 C17 115.2(3) . .
C2 C1 C6 118.4(3) . .
C2 C1 C21 121.0(3) . .
C6 C1 C21 120.5(3) . .
C3 C2 C1 120.6(3) . .
C3 C2 O5 119.1(3) . .
C1 C2 O5 120.2(3) . .
C4 C3 C2 120.5(3) . .
C4 C3 O6 120.6(3) . .
C2 C3 O6 118.8(3) . .
C3 C4 C5 119.5(3) . .
C3 C4 H4A 120.3 . .
C5 C4 H4A 120.3 . .
C6 C5 C4 120.1(3) . .
C6 C5 H5A 120.0 . .
C4 C5 H5A 120.0 . .
C5 C6 C1 121.0(3) . .
C5 C6 H6A 119.5 . .
C1 C6 H6A 119.5 . .
C12 C7 C8 118.0(3) . .
C12 C7 C22 122.3(3) . .
C8 C7 C22 119.7(3) . .
C9 C8 C7 121.4(3) . .
C9 C8 H8A 119.3 . .
C7 C8 H8A 119.3 . .
C8 C9 C10 120.1(3) . .
C8 C9 H9A 120.0 . .
C10 C9 H9A 120.0 . .
C11 C10 C9 119.1(3) . .
C11 C10 H10A 120.5 . .
C9 C10 H10A 120.5 . .
C10 C11 C12 121.1(3) . .
C10 C11 O7 120.4(3) . .
C12 C11 O7 118.1(3) . .
C7 C12 C11 120.3(3) . .
C7 C12 O8 120.0(3) . .
C11 C12 O8 119.1(3) . .
N2 C13 O5 118.7(3) . .
N2 C13 C14 123.2(3) . .
O5 C13 C14 118.0(3) . .
N1 C14 C13 119.5(3) . .
N1 C14 H14A 120.3 . .
C13 C14 H14A 120.3 . .
N1 C15 C16 119.4(3) . .
N1 C15 H15A 120.3 . .
C16 C15 H15A 120.3 . .
N2 C16 O7 119.4(3) . .
N2 C16 C15 123.5(3) . .
O7 C16 C15 117.1(3) . .
N4 C17 O6 119.2(3) . .
N4 C17 C18 123.2(3) . .
O6 C17 C18 117.6(3) . .
N3 C18 C17 119.6(3) . .
N3 C18 H18A 120.2 . .
C17 C18 H18A 120.2 . .
N3 C19 C20 119.0(3) . .
N3 C19 H19A 120.5 . .
C20 C19 H19A 120.5 . .
N4 C20 O8 119.1(3) . .
N4 C20 C19 124.3(3) . .
O8 C20 C19 116.5(3) . .
O1 C21 O2 123.8(4) . .
O1 C21 C1 123.5(3) . .
O2 C21 C1 112.7(3) . .
O3 C22 O4 125.4(3) . .
O3 C22 C7 117.0(3) . .
O4 C22 C7 117.6(3) . .
C24 C23 C28 118.7(3) . .
C24 C23 C43 123.2(3) . .
C28 C23 C43 118.2(3) . .
C25 C24 C23 120.3(3) . .
C25 C24 O13 120.0(3) . .
C23 C24 O13 119.6(3) . .
C26 C25 C24 120.5(3) . .
C26 C25 O14 119.8(3) . .
C24 C25 O14 119.7(3) . .
C27 C26 C25 119.7(3) . .
C27 C26 H26A 120.2 . .
C25 C26 H26A 120.2 . .
C26 C27 C28 119.9(4) . .
C26 C27 H27A 120.0 . .
C28 C27 H27A 120.0 . .
C27 C28 C23 120.8(4) . .
C27 C28 H28A 119.6 . .
C23 C28 H28A 119.6 . .
C30 C29 C34 118.0(3) . .
C30 C29 C44 116.3(3) . .
C34 C29 C44 125.6(3) . .
C31 C30 C29 122.3(4) . .
C31 C30 H30A 118.9 . .
C29 C30 H30A 118.9 . .
C30 C31 C32 119.5(4) . .
C30 C31 H31A 120.3 . .
C32 C31 H31A 120.3 . .
C31 C32 C33 119.2(4) . .
C31 C32 H32A 120.4 . .
C33 C32 H32A 120.4 . .
C34 C33 C32 121.8(3) . .
C34 C33 O15 118.6(3) . .
C32 C33 O15 119.5(3) . .
C33 C34 O16 118.8(3) . .
C33 C34 C29 119.2(3) . .
O16 C34 C29 122.0(3) . .
N6 C35 O13 118.6(3) . .
N6 C35 C36 123.0(3) . .
O13 C35 C36 118.4(3) . .
N5 C36 C35 119.7(3) . .
N5 C36 H36A 120.2 . .
C35 C36 H36A 120.2 . .
N5 C37 C38 119.6(3) . .
N5 C37 H37A 120.2 . .
C38 C37 H37A 120.2 . .
N6 C38 O15 119.2(3) . .
N6 C38 C37 123.0(3) . .
O15 C38 C37 117.8(3) . .
N8 C39 O14 118.3(3) . .
N8 C39 C40 122.5(3) . .
O14 C39 C40 119.2(3) . .
N7 C40 C39 119.9(4) . .
N7 C40 H40A 120.0 . .
C39 C40 H40A 120.0 . .
N7 C41 C42 119.4(3) . .
N7 C41 H41A 120.3 . .
C42 C41 H41A 120.3 . .
N8 C42 O16 117.5(3) . .
N8 C42 C41 122.9(3) . .
O16 C42 C41 119.7(3) . .
O10 C43 O9 125.6(3) . .
O10 C43 C23 115.9(3) . .
O9 C43 C23 118.4(3) . .
O12 C44 O11 122.5(4) . .
O12 C44 C29 122.7(4) . .
O11 C44 C29 114.8(3) . .
C01 O01 H01 109.5 . .
C02 O02 H02 109.5 . .
C03 O03 H03A 109.5 . .
O03 C03 H03D 109.5 . .
O03 C03 H03C 109.5 . .
H03D C03 H03C 109.5 . .
O03 C03 H03B 109.5 . .
H03D C03 H03B 109.5 . .
H03C C03 H03B 109.5 . .
C04 O04 H04D 109.5 . .
C05 O05 H05A 109.5 . .
O01 C01 H01A 109.5 . .
O01 C01 H01B 109.5 . .
H01A C01 H01B 109.5 . .
O01 C01 H01C 109.5 . .
H01A C01 H01C 109.5 . .
H01B C01 H01C 109.5 . .
O02 C02 H02A 109.5 . .
O02 C02 H02B 109.5 . .
H02A C02 H02B 109.5 . .
O02 C02 H02C 109.5 . .
H02A C02 H02C 109.5 . .
H02B C02 H02C 109.5 . .
O04 C04 H04A 109.5 . .
O04 C04 H04B 109.5 . .
H04A C04 H04B 109.5 . .
O04 C04 H04C 109.5 . .
H04A C04 H04C 109.5 . .
H04B C04 H04C 109.5 . .
O05 C05 H05B 108.9 . .
O05 C05 H05C 109.5 . .
H05B C05 H05C 109.5 . .
O05 C05 H05D 110.0 . .
H05B C05 H05D 109.4 . .
H05C C05 H05D 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 2.064(2) 4_575
Zn1 O9 2.095(2) 4_576
Zn1 N3 2.247(3) .
Zn1 N5 2.261(3) .
Zn1 O01 2.063(3) .
Zn1 O02 2.083(3) .
O9 C43 1.263(4) .
O9 Zn1 2.095(2) 4_575
O10 C43 1.251(4) .
O11 C44 1.321(5) .
O12 C44 1.210(5) .
O13 C35 1.358(4) .
O13 C24 1.406(4) .
O14 C39 1.370(4) .
O14 C25 1.398(4) .
O15 C38 1.364(4) .
O15 C33 1.405(4) .
O16 C42 1.364(4) .
O16 C34 1.398(4) .
N5 C36 1.333(4) .
N5 C37 1.342(4) .
N6 C35 1.321(4) .
N6 C38 1.323(4) .
N7 C41 1.330(5) .
N7 C40 1.335(5) .
N8 C42 1.316(4) .
N8 C39 1.316(4) .
O1 C21 1.206(5) .
O2 C21 1.324(5) .
O3 C22 1.252(4) .
O4 C22 1.252(4) .
O4 Zn1 2.064(2) 4_576
O5 C13 1.358(4) .
O5 C2 1.399(4) .
O6 C17 1.363(4) .
O6 C3 1.403(4) .
O7 C16 1.362(4) .
O7 C11 1.403(4) .
O8 C20 1.365(4) .
O8 C12 1.392(4) .
N1 C14 1.330(5) .
N1 C15 1.335(5) .
N2 C16 1.317(4) .
N2 C13 1.324(4) .
N3 C18 1.334(4) .
N3 C19 1.334(4) .
N4 C20 1.313(4) .
N4 C17 1.320(4) .
C1 C2 1.390(5) .
C1 C6 1.392(5) .
C1 C21 1.493(5) .
C2 C3 1.382(5) .
C3 C4 1.381(5) .
C4 C5 1.385(5) .
C4 H4A 0.9500 .
C5 C6 1.380(5) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 C12 1.388(4) .
C7 C8 1.393(5) .
C7 C22 1.511(4) .
C8 C9 1.381(5) .
C8 H8A 0.9500 .
C9 C10 1.382(5) .
C9 H9A 0.9500 .
C10 C11 1.377(5) .
C10 H10A 0.9500 .
C11 C12 1.389(4) .
C13 C14 1.385(5) .
C14 H14A 0.9500 .
C15 C16 1.383(5) .
C15 H15A 0.9500 .
C17 C18 1.390(5) .
C18 H18A 0.9500 .
C19 C20 1.384(4) .
C19 H19A 0.9500 .
C23 C24 1.386(5) .
C23 C28 1.387(5) .
C23 C43 1.508(5) .
C24 C25 1.378(5) .
C25 C26 1.378(5) .
C26 C27 1.375(6) .
C26 H26A 0.9500 .
C27 C28 1.381(6) .
C27 H27A 0.9500 .
C28 H28A 0.9500 .
C29 C30 1.396(5) .
C29 C34 1.401(5) .
C29 C44 1.475(5) .
C30 C31 1.360(6) .
C30 H30A 0.9500 .
C31 C32 1.383(6) .
C31 H31A 0.9500 .
C32 C33 1.384(5) .
C32 H32A 0.9500 .
C33 C34 1.373(5) .
C35 C36 1.390(4) .
C36 H36A 0.9500 .
C37 C38 1.384(5) .
C37 H37A 0.9500 .
C39 C40 1.374(5) .
C40 H40A 0.9500 .
C41 C42 1.379(5) .
C41 H41A 0.9500 .
O01 C01 1.370(4) .
O01 H01 0.8400 .
O02 C02 1.424(4) .
O02 H02 0.8400 .
O03 C03 1.396(6) .
O03 H03A 0.8400 .
C03 H03D 0.9800 .
C03 H03C 0.9800 .
C03 H03B 0.9800 .
O04 C04 1.244(5) .
O04 H04D 0.8400 .
O05 C05 1.445(10) .
O05 H05A 0.8400 .
C01 H01A 0.9800 .
C01 H01B 0.9800 .
C01 H01C 0.9800 .
C02 H02A 0.9800 .
C02 H02B 0.9800 .
C02 H02C 0.9800 .
C04 H04A 0.9800 .
C04 H04B 0.9800 .
C04 H04C 0.9800 .
C05 H05B 0.9797 .
C05 H05C 0.9799 .
C05 H05D 0.9802 .
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
O4 Zn1 N5 C36 16.3(2) 4_575
O9 Zn1 N5 C36 -161.6(2) 4_576
N3 Zn1 N5 C36 -163(2) .
O4 Zn1 N5 C37 -177.3(3) 4_575
O9 Zn1 N5 C37 4.7(3) 4_576
N3 Zn1 N5 C37 3(2) .
O4 Zn1 N3 C18 3.9(3) 4_575
O9 Zn1 N3 C18 -178.1(3) 4_576
N5 Zn1 N3 C18 -176(2) .
O4 Zn1 N3 C19 176.0(2) 4_575
O9 Zn1 N3 C19 -6.1(2) 4_576
N5 Zn1 N3 C19 -4(2) .
C6 C1 C2 C3 0.8(5) .
C21 C1 C2 C3 178.6(3) .
C6 C1 C2 O5 176.1(3) .
C21 C1 C2 O5 -6.0(5) .
C13 O5 C2 C3 -80.5(4) .
C13 O5 C2 C1 104.1(3) .
C1 C2 C3 C4 -0.5(5) .
O5 C2 C3 C4 -175.9(3) .
C1 C2 C3 O6 175.7(3) .
O5 C2 C3 O6 0.3(4) .
C17 O6 C3 C4 -80.5(4) .
C17 O6 C3 C2 103.3(4) .
C2 C3 C4 C5 -0.6(5) .
O6 C3 C4 C5 -176.8(3) .
C3 C4 C5 C6 1.4(5) .
C4 C5 C6 C1 -1.1(5) .
C2 C1 C6 C5 0.0(5) .
C21 C1 C6 C5 -177.8(3) .
C12 C7 C8 C9 2.0(5) .
C22 C7 C8 C9 -178.1(3) .
C7 C8 C9 C10 -2.4(5) .
C8 C9 C10 C11 0.5(5) .
C9 C10 C11 C12 1.6(5) .
C9 C10 C11 O7 -171.0(3) .
C16 O7 C11 C10 -79.8(4) .
C16 O7 C11 C12 107.3(3) .
C8 C7 C12 C11 0.1(5) .
C22 C7 C12 C11 -179.8(3) .
C8 C7 C12 O8 171.4(3) .
C22 C7 C12 O8 -8.5(4) .
C10 C11 C12 C7 -2.0(5) .
O7 C11 C12 C7 170.9(3) .
C10 C11 C12 O8 -173.3(3) .
O7 C11 C12 O8 -0.5(4) .
C20 O8 C12 C7 114.6(3) .
C20 O8 C12 C11 -74.0(4) .
C16 N2 C13 O5 173.6(3) .
C16 N2 C13 C14 -3.9(5) .
C2 O5 C13 N2 -5.0(4) .
C2 O5 C13 C14 172.6(3) .
C15 N1 C14 C13 0.2(5) .
N2 C13 C14 N1 2.9(5) .
O5 C13 C14 N1 -174.7(3) .
C14 N1 C15 C16 -1.9(5) .
C13 N2 C16 O7 -175.7(3) .
C13 N2 C16 C15 2.1(5) .
C11 O7 C16 N2 -9.1(4) .
C11 O7 C16 C15 172.9(3) .
N1 C15 C16 N2 0.8(5) .
N1 C15 C16 O7 178.6(3) .
C20 N4 C17 O6 -176.2(3) .
C20 N4 C17 C18 3.3(5) .
C3 O6 C17 N4 -1.1(5) .
C3 O6 C17 C18 179.4(3) .
C19 N3 C18 C17 -1.7(5) .
Zn1 N3 C18 C17 170.2(2) .
N4 C17 C18 N3 -0.7(5) .
O6 C17 C18 N3 178.8(3) .
C18 N3 C19 C20 1.3(5) .
Zn1 N3 C19 C20 -171.3(2) .
C17 N4 C20 O8 175.9(3) .
C17 N4 C20 C19 -3.8(5) .
C12 O8 C20 N4 -13.8(4) .
C12 O8 C20 C19 165.9(3) .
N3 C19 C20 N4 1.6(5) .
N3 C19 C20 O8 -178.1(3) .
C2 C1 C21 O1 -25.8(5) .
C6 C1 C21 O1 152.0(4) .
C2 C1 C21 O2 156.0(3) .
C6 C1 C21 O2 -26.2(4) .
Zn1 O4 C22 O3 -4.8(5) 4_576
Zn1 O4 C22 C7 177.3(2) 4_576
C12 C7 C22 O3 146.7(3) .
C8 C7 C22 O3 -33.2(5) .
C12 C7 C22 O4 -35.2(5) .
C8 C7 C22 O4 144.9(3) .
C28 C23 C24 C25 -3.3(5) .
C43 C23 C24 C25 176.1(3) .
C28 C23 C24 O13 179.8(3) .
C43 C23 C24 O13 -0.7(5) .
C35 O13 C24 C25 74.7(4) .
C35 O13 C24 C23 -108.4(3) .
C23 C24 C25 C26 4.1(5) .
O13 C24 C25 C26 -179.1(3) .
C23 C24 C25 O14 -173.9(3) .
O13 C24 C25 O14 3.0(4) .
C39 O14 C25 C26 62.9(4) .
C39 O14 C25 C24 -119.1(3) .
C24 C25 C26 C27 -1.6(6) .
O14 C25 C26 C27 176.3(4) .
C25 C26 C27 C28 -1.6(7) .
C26 C27 C28 C23 2.3(8) .
C24 C23 C28 C27 0.2(7) .
C43 C23 C28 C27 -179.3(4) .
C34 C29 C30 C31 -1.0(5) .
C44 C29 C30 C31 177.1(3) .
C29 C30 C31 C32 0.0(6) .
C30 C31 C32 C33 -0.3(6) .
C31 C32 C33 C34 1.7(5) .
C31 C32 C33 O15 178.9(3) .
C38 O15 C33 C34 -112.6(3) .
C38 O15 C33 C32 70.1(4) .
C32 C33 C34 O16 175.4(3) .
O15 C33 C34 O16 -1.8(4) .
C32 C33 C34 C29 -2.8(5) .
O15 C33 C34 C29 180.0(3) .
C42 O16 C34 C33 82.6(4) .
C42 O16 C34 C29 -99.2(4) .
C30 C29 C34 C33 2.4(5) .
C44 C29 C34 C33 -175.6(3) .
C30 C29 C34 O16 -175.8(3) .
C44 C29 C34 O16 6.3(5) .
C38 N6 C35 O13 -174.2(3) .
C38 N6 C35 C36 5.9(5) .
C24 O13 C35 N6 4.3(4) .
C24 O13 C35 C36 -175.8(3) .
C37 N5 C36 C35 -1.3(5) .
Zn1 N5 C36 C35 165.5(2) .
N6 C35 C36 N5 -3.7(5) .
O13 C35 C36 N5 176.4(3) .
C36 N5 C37 C38 3.6(5) .
Zn1 N5 C37 C38 -162.7(2) .
C35 N6 C38 O15 176.4(3) .
C35 N6 C38 C37 -3.4(5) .
C33 O15 C38 N6 13.1(5) .
C33 O15 C38 C37 -167.1(3) .
N5 C37 C38 N6 -1.3(5) .
N5 C37 C38 O15 178.9(3) .
C42 N8 C39 O14 173.3(3) .
C42 N8 C39 C40 -4.7(5) .
C25 O14 C39 N8 21.3(4) .
C25 O14 C39 C40 -160.5(3) .
C41 N7 C40 C39 1.1(6) .
N8 C39 C40 N7 2.9(6) .
O14 C39 C40 N7 -175.1(4) .
C40 N7 C41 C42 -3.0(6) .
C39 N8 C42 O16 -175.8(3) .
C39 N8 C42 C41 2.8(5) .
C34 O16 C42 N8 -2.2(4) .
C34 O16 C42 C41 179.2(3) .
N7 C41 C42 N8 1.1(6) .
N7 C41 C42 O16 179.6(3) .
Zn1 O9 C43 O10 -10.5(5) 4_575
Zn1 O9 C43 C23 166.0(2) 4_575
C24 C23 C43 O10 -137.3(3) .
C28 C23 C43 O10 42.1(5) .
C24 C23 C43 O9 45.8(5) .
C28 C23 C43 O9 -134.8(4) .
C30 C29 C44 O12 6.1(5) .
C34 C29 C44 O12 -175.9(4) .
C30 C29 C44 O11 -172.9(3) .
C34 C29 C44 O11 5.2(5) .
