#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/44/7054465.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_7054465
loop_
_publ_author_name
'Guan, Qing-Lin'
'Liu, Zhi'
'Wei, Wen-Juan'
'Xing, Yong-Heng'
'Liu, Jing'
'Zhang, Rui'
'Hou, Ya-Nan'
'Wang, Xuan'
'Bai, Feng-Ying'
_publ_section_title
;
 Synthesis, structure, spectroscopy of four novel supramolecular complexes
 and cytotoxicity study by application of multiple parallel perfused
 microbioreactors
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3258
_journal_paper_doi               10.1039/c3nj01646c
_journal_volume                  38
_journal_year                    2014
_chemical_formula_sum            'C31.5 H28.5 N7.5 O11.5 Zn'
_chemical_formula_weight         761.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.093(1)
_cell_angle_beta                 104.845(1)
_cell_angle_gamma                91.562(1)
_cell_formula_units_Z            2
_cell_length_a                   9.537(4)
_cell_length_b                   12.679(3)
_cell_length_c                   15.191(1)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      1.85
_cell_volume                     1676.3(8)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker AXS SMART APEX II CCD'
_diffrn_measurement_method       'ω 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  0.0127
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9720
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.8457
_exptl_absorpt_correction_T_min  0.6736
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         6968
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0435P)²+0.6412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                5277
_reflns_number_total             6968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj01646c2.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_cell_volume        1676.42(19)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C31.50 H28.50 N7.50 O11.50 Zn'
_cod_database_code               7054465
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn Zn 0.49939(3) 0.04833(2) 0.749563(18) 0.05096(11) Uani 1 1 d .
O1 O 0.3502(3) 0.36431(18) 0.80977(14) 0.0872(7) Uani 1 1 d .
O2 O 0.3984(2) 0.19691(15) 0.72669(11) 0.0599(5) Uani 1 1 d .
O3 O 0.6201(2) -0.03973(14) 0.84531(11) 0.0585(5) Uani 1 1 d .
O4 O 0.7161(2) -0.01771(16) 1.00064(12) 0.0767(6) Uani 1 1 d .
O5 O 1.1463(3) 0.18204(19) 1.04536(14) 0.0925(8) Uani 1 1 d D
H5B H 1.193(4) 0.129(2) 1.029(3) 0.139 Uiso 1 1 d D
O6 O 1.0803(3) 0.15518(19) 0.88989(14) 0.0941(8) Uani 1 1 d .
O7 O 0.6713(3) 0.5181(2) 0.86425(15) 0.0845(7) Uani 1 1 d .
H7A H 0.630(4) 0.532(3) 0.806(3) 0.127 Uiso 1 1 d .
O8 O 0.7534(3) 0.3826(2) 0.76640(14) 0.0979(8) Uani 1 1 d .
O9 O 0.5612(4) 0.5719(2) 0.7125(2) 0.1407(13) Uani 1 1 d .
H9 H 0.4863 0.5317 0.6771 0.211 Uiso 1 1 calc R
O10 O 1.2653(5) 0.3918(4) 0.6489(3) 0.0826(13) Uani 0.50 1 d PD
H10A H 1.2803 0.3884 0.7055 0.124 Uiso 0.50 1 d PR
O11 O 1.0557(6) 0.4511(5) 0.6683(3) 0.0988(17) Uani 0.50 1 d PD
O12 O 0.7337(5) 0.5500(5) 0.4164(3) 0.1081(19) Uani 0.50 1 d PD
O13 O 0.8186(5) 0.5708(4) 0.3002(3) 0.0854(14) Uani 0.50 1 d PD
H13D H 0.7349 0.5909 0.2814 0.128 Uiso 0.50 1 d PR
O1W O 0.7931(18) 0.5545(14) 0.6168(11) 0.122(5) Uani 0.50 1 d P
H1WA H 0.863(15) 0.544(13) 0.644(10) 0.182 Uiso 0.50 1 d P
H1WB H 0.79(2) 0.579(18) 0.608(14) 0.182 Uiso 0.50 1 d P
N1 N 0.8068(3) 0.13767(19) 0.71758(16) 0.0564(5) Uani 1 1 d .
H1 H 0.835(3) 0.193(2) 0.767(2) 0.068 Uiso 1 1 d .
N2 N 0.6830(2) 0.07126(17) 0.69510(13) 0.0502(5) Uani 1 1 d .
N3 N 0.4558(2) -0.08099(17) 0.61945(12) 0.0486(5) Uani 1 1 d .
N4 N 0.2819(2) -0.04013(18) 0.73114(14) 0.0587(5) Uani 1 1 d .
N5 N 0.1751(3) -0.0381(2) 0.77514(16) 0.0613(6) Uani 1 1 d .
H5A H 0.178(3) 0.015(3) 0.821(2) 0.074 Uiso 1 1 d .
N6 N 0.52958(19) 0.15694(15) 0.88460(12) 0.0394(4) Uani 1 1 d .
N7 N 0.8990(2) 0.31765(16) 0.91569(13) 0.0517(5) Uani 1 1 d .
N8 N 1.0000 0.5000 0.5000 0.0508(7) Uani 1 2 d SD
C1 C 1.0210(4) 0.1694(3) 0.6612(3) 0.0919(10) Uani 1 1 d .
H1B H 1.0469 0.2305 0.7209 0.138 Uiso 1 1 calc R
H1C H 1.0102 0.1978 0.6085 0.138 Uiso 1 1 calc R
H1D H 1.0964 0.1208 0.6610 0.138 Uiso 1 1 calc R
C2 C 0.8807(3) 0.1061(2) 0.6509(2) 0.0624(7) Uani 1 1 d .
C3 C 0.8001(3) 0.0127(2) 0.58139(19) 0.0635(7) Uani 1 1 d .
H3A H 0.8224 -0.0294 0.5256 0.076 Uiso 1 1 calc R
C4 C 0.6782(3) -0.0066(2) 0.61076(16) 0.0516(6) Uani 1 1 d .
C5 C 0.5538(3) -0.0932(2) 0.56864(15) 0.0519(6) Uani 1 1 d .
C6 C 0.5334(3) -0.1818(3) 0.48350(17) 0.0661(8) Uani 1 1 d .
H6A H 0.6014 -0.1896 0.4483 0.079 Uiso 1 1 calc R
C7 C 0.4113(4) -0.2571(3) 0.45246(18) 0.0800(10) Uani 1 1 d .
H7B H 0.3959 -0.3170 0.3957 0.096 Uiso 1 1 calc R
C8 C 0.3105(3) -0.2446(3) 0.50520(19) 0.0730(8) Uani 1 1 d .
H8A H 0.2272 -0.2955 0.4846 0.088 Uiso 1 1 calc R
C9 C 0.3366(3) -0.1544(2) 0.58950(16) 0.0545(6) Uani 1 1 d .
C10 C 0.2397(3) -0.1304(2) 0.65299(16) 0.0521(6) Uani 1 1 d .
C11 C 0.1084(3) -0.1838(2) 0.6485(2) 0.0644(7) Uani 1 1 d .
H11A H 0.0573 -0.2488 0.6010 0.077 Uiso 1 1 calc R
C12 C 0.0687(3) -0.1223(2) 0.7277(2) 0.0620(7) Uani 1 1 d .
C13 C -0.0599(4) -0.1342(3) 0.7631(3) 0.0870(10) Uani 1 1 d .
H13A H -0.0277 -0.1316 0.8291 0.131 Uiso 1 1 calc R
H13B H -0.1176 -0.2043 0.7245 0.131 Uiso 1 1 calc R
H13C H -0.1178 -0.0743 0.7586 0.131 Uiso 1 1 calc R
C14 C 0.4024(3) 0.2727(2) 0.80233(16) 0.0566(7) Uani 1 1 d .
C15 C 0.4767(3) 0.25474(19) 0.89643(15) 0.0473(6) Uani 1 1 d .
C16 C 0.4929(3) 0.3294(2) 0.98714(17) 0.0656(8) Uani 1 1 d .
H16A H 0.4565 0.3981 0.9951 0.079 Uiso 1 1 calc R
C17 C 0.5640(3) 0.3006(2) 1.06597(17) 0.0693(8) Uani 1 1 d .
H17A H 0.5766 0.3501 1.1279 0.083 Uiso 1 1 calc R
C18 C 0.6164(3) 0.1982(2) 1.05281(16) 0.0581(7) Uani 1 1 d .
H18A H 0.6636 0.1773 1.1054 0.070 Uiso 1 1 calc R
C19 C 0.5973(2) 0.12764(19) 0.96010(15) 0.0424(5) Uani 1 1 d .
C20 C 0.6486(3) 0.0133(2) 0.93254(16) 0.0497(6) Uani 1 1 d .
C21 C 1.0731(3) 0.2017(2) 0.96969(18) 0.0572(6) Uani 1 1 d .
C22 C 0.9808(3) 0.2956(2) 0.99205(17) 0.0531(6) Uani 1 1 d .
C23 C 0.9873(3) 0.3572(2) 1.08624(18) 0.0668(8) Uani 1 1 d .
H23B H 1.0438 0.3379 1.1374 0.080 Uiso 1 1 calc R
C24 C 0.9090(4) 0.4475(3) 1.10301(19) 0.0734(9) Uani 1 1 d .
H24B H 0.9112 0.4901 1.1655 0.088 Uiso 1 1 calc R
C25 C 0.8273(3) 0.4730(2) 1.02509(19) 0.0663(8) Uani 1 1 d .
H25B H 0.7746 0.5343 1.0341 0.080 Uiso 1 1 calc R
C26 C 0.8247(3) 0.4065(2) 0.93342(17) 0.0553(6) Uani 1 1 d .
C27 C 0.7438(3) 0.4316(2) 0.84526(19) 0.0626(7) Uani 1 1 d .
C28 C 0.5455(6) 0.6845(4) 0.7163(4) 0.1326(18) Uani 1 1 d .
H28A H 0.4502 0.7014 0.7223 0.199 Uiso 1 1 calc R
H28B H 0.5574 0.6942 0.6584 0.199 Uiso 1 1 calc R
H28C H 0.6184 0.7339 0.7710 0.199 Uiso 1 1 calc R
C29 C 1.148(2) 0.439(3) 0.6286(16) 0.055(3) Uani 0.50 1 d PD
C30 C 1.1301(5) 0.4622(3) 0.5326(3) 0.0492(11) Uani 0.50 1 d PD
C31 C 1.2383(5) 0.4495(4) 0.4868(4) 0.0602(13) Uani 0.50 1 d PD
H31A H 1.3296 0.4265 0.5143 0.072 Uiso 0.50 1 d PR
C32 C 1.2155(12) 0.4725(6) 0.4020(7) 0.074(4) Uani 0.50 1 d PD
H32A H 1.2900 0.4665 0.3691 0.089 Uiso 0.50 1 d PR
C33 C 1.0844(6) 0.5076(5) 0.3667(4) 0.0598(14) Uani 0.50 1 d PD
H33A H 1.0647 0.5255 0.3081 0.072 Uiso 0.50 1 d PR
C34 C 0.9801(5) 0.5162(3) 0.4157(3) 0.0469(11) Uani 0.50 1 d PD
C35 C 0.830(2) 0.551(3) 0.3802(19) 0.062(5) Uani 0.50 1 d PD
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
N6 Zn N3 170.98(8) . .
N6 Zn N2 110.68(8) . .
N3 Zn N2 76.25(8) . .
N6 Zn O3 75.56(6) . .
N3 Zn O3 98.65(6) . .
N2 Zn O3 93.51(7) . .
N6 Zn O2 75.78(6) . .
N3 Zn O2 109.92(6) . .
N2 Zn O2 95.56(7) . .
O3 Zn O2 151.32(6) . .
N6 Zn N4 98.66(7) . .
N3 Zn N4 74.54(8) . .
N2 Zn N4 150.66(8) . .
O3 Zn N4 93.54(8) . .
O2 Zn N4 91.75(8) . .
C14 O2 Zn 113.94(14) . .
C20 O3 Zn 114.56(14) . .
C21 O5 H5B 109(3) . .
C27 O7 H7A 108(2) . .
C28 O9 H9 109.5 . .
C35 O10 O13 62.2(11) 2_766 2_766
C35 O10 C29 14(2) 2_766 .
O13 O10 C29 50.9(9) 2_766 .
C35 O10 O12 52.4(11) 2_766 2_766
O13 O10 O12 111.4(4) 2_766 2_766
C29 O10 O12 66.2(10) . 2_766
C35 O10 H10A 119.8 2_766 .
O13 O10 H10A 58.3 2_766 .
C29 O10 H10A 109.2 . .
O12 O10 H10A 152.5 2_766 .
C29 O11 O13 53.7(5) . 2_766
C29 O11 C34 67.3(4) . 2_766
O13 O11 C34 120.1(4) 2_766 2_766
C29 O11 C35 6(3) . 2_766
O13 O11 C35 56.4(4) 2_766 2_766
C34 O11 C35 63.8(4) 2_766 2_766
C29 O11 C33 123.7(5) . 2_766
O13 O11 C33 172.3(6) 2_766 2_766
C34 O11 C33 56.5(3) 2_766 2_766
C35 O11 C33 120.2(5) 2_766 2_766
C35 O12 C30 63.1(7) . 2_766
C35 O12 O10 57.0(7) . 2_766
C30 O12 O10 114.2(4) 2_766 2_766
C35 O12 C31 121.3(9) . 2_766
C30 O12 C31 58.8(3) 2_766 2_766
O10 O12 C31 149.4(6) 2_766 2_766
C35 O12 C29 5(2) . 2_766
C30 O12 C29 65.3(4) 2_766 2_766
O10 O12 C29 53.2(5) 2_766 2_766
C31 O12 C29 122.8(7) 2_766 2_766
C29 O13 O11 60.1(11) 2_766 2_766
C29 O13 O10 66.5(11) 2_766 2_766
O11 O13 O10 124.5(4) 2_766 2_766
C29 O13 C35 12(3) 2_766 .
O11 O13 C35 70.3(9) 2_766 .
O10 O13 C35 58.8(10) 2_766 .
C29 O13 H13D 119.0 2_766 .
O11 O13 H13D 175.6 2_766 .
O10 O13 H13D 53.5 2_766 .
C35 O13 H13D 109.3 . .
C33 O1W C31 106.1(10) 2_766 2_766
C33 O1W H1WA 25(10) 2_766 .
C31 O1W H1WA 123(10) 2_766 .
C33 O1W H1WB 131(10) 2_766 .
C31 O1W H1WB 54(10) 2_766 .
H1WA O1W H1WB 123(10) . .
N2 N1 C2 112.8(2) . .
N2 N1 H1 124(2) . .
C2 N1 H1 123(2) . .
N1 N2 C4 104.8(2) . .
N1 N2 Zn 141.48(15) . .
C4 N2 Zn 113.66(18) . .
C9 N3 C5 120.6(2) . .
C9 N3 Zn 120.64(15) . .
C5 N3 Zn 118.70(18) . .
C10 N4 N5 104.1(2) . .
C10 N4 Zn 113.77(17) . .
N5 N4 Zn 141.99(17) . .
C12 N5 N4 113.2(2) . .
C12 N5 H5A 128(2) . .
N4 N5 H5A 118(2) . .
C15 N6 C19 120.97(18) . .
C15 N6 Zn 119.47(14) . .
C19 N6 Zn 119.52(14) . .
C22 N7 C26 117.0(2) . .
N8 N8 C34 64(10) 2_766 2_766
N8 N8 C30 15(10) 2_766 .
C34 N8 C30 65.0(3) 2_766 .
N8 N8 C34 116(10) 2_766 .
C34 N8 C34 180.000(1) 2_766 .
C30 N8 C34 115.0(3) . .
N8 N8 C30 165(10) 2_766 2_766
C34 N8 C30 115.0(3) 2_766 2_766
C30 N8 C30 180.0(2) . 2_766
C34 N8 C30 65.0(3) . 2_766
C2 C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C2 C1 H1D 109.5 . .
H1B C1 H1D 109.5 . .
H1C C1 H1D 109.5 . .
N1 C2 C3 106.0(3) . .
N1 C2 C1 121.7(3) . .
C3 C2 C1 132.4(3) . .
C2 C3 C4 106.1(2) . .
C2 C3 H3A 127.0 . .
C4 C3 H3A 127.0 . .
N2 C4 C3 110.2(2) . .
N2 C4 C5 117.2(2) . .
C3 C4 C5 132.5(2) . .
N3 C5 C6 121.0(3) . .
N3 C5 C4 114.1(2) . .
C6 C5 C4 124.9(2) . .
C7 C6 C5 118.6(3) . .
C7 C6 H6A 120.7 . .
C5 C6 H6A 120.7 . .
C6 C7 C8 120.3(3) . .
C6 C7 H7B 119.9 . .
C8 C7 H7B 119.9 . .
C7 C8 C9 118.5(3) . .
C7 C8 H8A 120.8 . .
C9 C8 H8A 120.8 . .
N3 C9 C8 121.1(3) . .
N3 C9 C10 114.4(2) . .
C8 C9 C10 124.6(3) . .
N4 C10 C11 110.8(2) . .
N4 C10 C9 116.5(2) . .
C11 C10 C9 132.7(2) . .
C12 C11 C10 106.4(3) . .
C12 C11 H11A 126.8 . .
C10 C11 H11A 126.8 . .
N5 C12 C11 105.6(3) . .
N5 C12 C13 121.6(3) . .
C11 C12 C13 132.8(3) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O2 C14 O1 126.8(2) . .
O2 C14 C15 117.45(19) . .
O1 C14 C15 115.7(2) . .
N6 C15 C16 120.9(2) . .
N6 C15 C14 113.31(18) . .
C16 C15 C14 125.8(2) . .
C15 C16 C17 118.7(2) . .
C15 C16 H16A 120.6 . .
C17 C16 H16A 120.6 . .
C16 C17 C18 119.8(2) . .
C16 C17 H17A 120.1 . .
C18 C17 H17A 120.1 . .
C19 C18 C17 118.5(2) . .
C19 C18 H18A 120.8 . .
C17 C18 H18A 120.8 . .
N6 C19 C18 121.1(2) . .
N6 C19 C20 113.41(18) . .
C18 C19 C20 125.54(19) . .
O3 C20 O4 126.8(2) . .
O3 C20 C19 116.93(18) . .
O4 C20 C19 116.3(2) . .
O6 C21 O5 124.8(2) . .
O6 C21 C22 122.3(2) . .
O5 C21 C22 112.8(2) . .
N7 C22 C23 123.1(2) . .
N7 C22 C21 115.5(2) . .
C23 C22 C21 121.3(2) . .
C24 C23 C22 119.1(2) . .
C24 C23 H23B 120.5 . .
C22 C23 H23B 120.5 . .
C25 C24 C23 118.4(2) . .
C25 C24 H24B 120.8 . .
C23 C24 H24B 120.8 . .
C24 C25 C26 119.0(2) . .
C24 C25 H25B 120.5 . .
C26 C25 H25B 120.5 . .
N7 C26 C25 123.3(2) . .
N7 C26 C27 114.3(2) . .
C25 C26 C27 122.3(2) . .
O8 C27 O7 123.4(3) . .
O8 C27 C26 123.2(2) . .
O7 C27 C26 113.2(2) . .
O9 C28 H28A 109.5 . .
O9 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O9 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C35 C29 O13 123(7) 2_766 2_766
C35 C29 O11 151(10) 2_766 .
O13 C29 O11 66.2(12) 2_766 .
C35 C29 O10 75(5) 2_766 .
O13 C29 O10 62.6(5) 2_766 .
O11 C29 O10 126.7(12) . .
C35 C29 C34 97(3) 2_766 2_766
O13 C29 C34 130(2) 2_766 2_766
O11 C29 C34 64.5(9) . 2_766
O10 C29 C34 167.4(19) . 2_766
C35 C29 O12 17(9) 2_766 2_766
O13 C29 O12 116.6(14) 2_766 2_766
O11 C29 O12 168(3) . 2_766
O10 C29 O12 60.5(9) . 2_766
C34 C29 O12 109.7(10) 2_766 2_766
C35 C29 C30 47(5) 2_766 .
O13 C29 C30 170(3) 2_766 .
O11 C29 C30 122.1(9) . .
O10 C29 C30 110.5(16) . .
C34 C29 C30 57.8(4) 2_766 .
O12 C29 C30 53.9(7) 2_766 .
C35 C30 N8 121.9(10) 2_766 .
C35 C30 O12 51.7(10) 2_766 2_766
N8 C30 O12 165.4(4) . 2_766
C35 C30 C31 113.8(10) 2_766 .
N8 C30 C31 123.7(4) . .
O12 C30 C31 62.5(3) 2_766 .
C35 C30 N8 121.9(10) 2_766 2_766
N8 C30 N8 0.0 . 2_766
O12 C30 N8 165.4(4) 2_766 2_766
C31 C30 N8 123.7(4) . 2_766
C35 C30 C34 66.1(9) 2_766 2_766
N8 C30 C34 56.0(2) . 2_766
O12 C30 C34 116.7(4) 2_766 2_766
C31 C30 C34 175.9(3) . 2_766
N8 C30 C34 56.0(2) 2_766 2_766
C35 C30 C29 10(2) 2_766 .
N8 C30 C29 114.1(8) . .
O12 C30 C29 60.8(8) 2_766 .
C31 C30 C29 122.1(8) . .
N8 C30 C29 114.1(8) 2_766 .
C34 C30 C29 58.2(8) 2_766 .
C30 C31 C32 119.1(6) . .
C30 C31 O12 58.7(3) . 2_766
C32 C31 O12 168.2(4) . 2_766
C30 C31 O1W 121.0(7) . 2_766
C32 C31 O1W 13.4(7) . 2_766
O12 C31 O1W 178.3(9) 2_766 2_766
C30 C31 H31A 120.6 . .
C32 C31 H31A 120.3 . .
O12 C31 H31A 62.9 2_766 .
O1W C31 H31A 117.0 2_766 .
O1W C32 C33 93(3) 2_766 .
O1W C32 C31 105(3) 2_766 .
C33 C32 C31 118.2(10) . .
O1W C32 H32A 73.7 2_766 .
C33 C32 H32A 120.6 . .
C31 C32 H32A 121.2 . .
C32 C33 C34 119.4(6) . .
C32 C33 O1W 14.5(9) . 2_766
C34 C33 O1W 122.8(7) . 2_766
C32 C33 O11 178.0(5) . 2_766
C34 C33 O11 59.7(3) . 2_766
O1W C33 O11 167.5(9) 2_766 2_766
C32 C33 H33A 120.8 . .
C34 C33 H33A 119.8 . .
O1W C33 H33A 115.4 2_766 .
O11 C33 H33A 60.2 2_766 .
N8 C34 N8 0.0 2_766 .
N8 C34 C33 124.4(4) 2_766 .
N8 C34 C33 124.4(4) . .
N8 C34 O11 169.8(4) 2_766 2_766
N8 C34 O11 169.8(4) . 2_766
C33 C34 O11 63.8(3) . 2_766
N8 C34 C30 59.0(2) 2_766 2_766
N8 C34 C30 59.0(2) . 2_766
C33 C34 C30 173.7(4) . 2_766
O11 C34 C30 112.2(4) 2_766 2_766
N8 C34 C29 123.0(9) 2_766 2_766
N8 C34 C29 123.0(9) . 2_766
C33 C34 C29 112.1(9) . 2_766
O11 C34 C29 48.3(9) 2_766 2_766
C30 C34 C29 64.1(9) 2_766 2_766
N8 C34 C35 112.6(8) 2_766 .
N8 C34 C35 112.6(8) . .
C33 C34 C35 123.0(8) . .
O11 C34 C35 59.3(8) 2_766 .
C30 C34 C35 53.7(8) 2_766 .
C29 C34 C35 11.8(18) 2_766 .
C29 C35 O12 158(10) 2_766 .
C29 C35 O10 91(5) 2_766 2_766
O12 C35 O10 70.6(11) . 2_766
C29 C35 O13 45(5) 2_766 .
O12 C35 O13 125.3(12) . .
O10 C35 O13 59.0(5) 2_766 .
C29 C35 C30 123(7) 2_766 2_766
O12 C35 C30 65.3(10) . 2_766
O10 C35 C30 128(2) 2_766 2_766
O13 C35 C30 169(2) . 2_766
C29 C35 O11 23(9) 2_766 2_766
O12 C35 O11 177(3) . 2_766
O10 C35 O11 108.9(12) 2_766 2_766
O13 C35 O11 53.3(9) . 2_766
C30 C35 O11 116.3(12) 2_766 2_766
C29 C35 C34 71(4) 2_766 .
O12 C35 C34 124.3(9) . .
O10 C35 C34 160(3) 2_766 .
O13 C35 C34 110.0(16) . .
C30 C35 C34 60.3(5) 2_766 .
O11 C35 C34 56.9(8) 2_766 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn N6 2.0269(17) .
Zn N3 2.0729(18) .
Zn N2 2.168(2) .
Zn O3 2.2155(15) .
Zn O2 2.2206(16) .
Zn N4 2.241(2) .
O1 C14 1.260(3) .
O2 C14 1.239(3) .
O3 C20 1.238(3) .
O4 C20 1.251(3) .
O5 C21 1.283(3) .
O5 H5B 0.828(10) .
O6 C21 1.193(3) .
O7 C27 1.308(3) .
O7 H7A 0.94(4) .
O8 C27 1.194(3) .
O9 C28 1.424(4) .
O9 H9 0.8200 .
O10 C35 1.252(14) 2_766
O10 O13 1.254(5) 2_766
O10 C29 1.296(15) .
O10 O12 1.409(6) 2_766
O10 H10A 0.8500 .
O11 C29 1.18(2) .
O11 O13 1.245(6) 2_766
O11 C34 1.425(5) 2_766
O11 C35 1.46(2) 2_766
O11 C33 1.480(6) 2_766
O12 C35 1.18(2) .
O12 C30 1.371(6) 2_766
O12 O10 1.409(6) 2_766
O12 C31 1.424(6) 2_766
O12 C29 1.48(2) 2_766
O13 C29 1.096(13) 2_766
O13 O11 1.245(6) 2_766
O13 O10 1.254(5) 2_766
O13 C35 1.294(15) .
O13 H13D 0.8500 .
O1W C33 1.439(15) 2_766
O1W C31 1.508(16) 2_766
O1W H1WA 0.73(13) .
O1W H1WB 0.38(18) .
N1 N2 1.335(3) .
N1 C2 1.345(3) .
N1 H1 0.83(3) .
N2 C4 1.342(3) .
N3 C9 1.334(3) .
N3 C5 1.340(3) .
N4 C10 1.330(3) .
N4 N5 1.350(3) .
N5 C12 1.333(4) .
N5 H5A 0.80(3) .
N6 C15 1.329(3) .
N6 C19 1.330(2) .
N7 C22 1.335(3) .
N7 C26 1.341(3) .
N8 N8 0.0000 2_766
N8 C34 1.327(4) 2_766
N8 C30 1.371(4) .
N8 C34 1.327(4) .
N8 C30 1.371(4) 2_766
C1 C2 1.489(4) .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C1 H1D 0.9600 .
C2 C3 1.366(4) .
C3 C4 1.389(4) .
C3 H3A 0.9300 .
C4 C5 1.458(4) .
C5 C6 1.388(3) .
C6 C7 1.368(4) .
C6 H6A 0.9300 .
C7 C8 1.384(4) .
C7 H7B 0.9300 .
C8 C9 1.386(3) .
C8 H8A 0.9300 .
C9 C10 1.472(3) .
C10 C11 1.383(4) .
C11 C12 1.366(4) .
C11 H11A 0.9300 .
C12 C13 1.482(4) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.513(3) .
C15 C16 1.375(3) .
C16 C17 1.377(3) .
C16 H16A 0.9300 .
C17 C18 1.379(3) .
C17 H17A 0.9300 .
C18 C19 1.376(3) .
C18 H18A 0.9300 .
C19 C20 1.511(3) .
C21 C22 1.505(3) .
C22 C23 1.385(3) .
C23 C24 1.377(4) .
C23 H23B 0.9300 .
C24 C25 1.376(4) .
C24 H24B 0.9300 .
C25 C26 1.380(3) .
C25 H25B 0.9300 .
C26 C27 1.496(3) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 C35 0.32(5) 2_766
C29 O13 1.096(13) 2_766
C29 C34 1.456(12) 2_766
C29 O12 1.48(2) 2_766
C29 C30 1.541(14) .
C30 C35 1.346(16) 2_766
C30 O12 1.371(6) 2_766
C30 C31 1.372(6) .
C30 N8 1.371(4) 2_766
C30 C34 1.450(7) 2_766
C31 C32 1.373(8) .
C31 O12 1.424(6) 2_766
C31 O1W 1.508(16) 2_766
C31 H31A 0.9599 .
C32 O1W 0.36(2) 2_766
C32 C33 1.373(8) .
C32 H32A 0.9600 .
C33 C34 1.375(6) .
C33 O1W 1.439(15) 2_766
C33 O11 1.481(6) 2_766
C33 H33A 0.9600 .
C34 N8 1.327(4) 2_766
C34 O11 1.425(5) 2_766
C34 C30 1.450(7) 2_766
C34 C29 1.456(12) 2_766
C34 C35 1.526(15) .
C35 C29 0.32(5) 2_766
C35 O10 1.252(14) 2_766
C35 C30 1.346(16) 2_766
C35 O11 1.46(2) 2_766
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
_geom_hbond_site_symmetry_A
N1 H1 N7 0.83(3) 2.24(3) 3.051(3) 167(3) .
N1 H1 O8 0.83(3) 2.55(3) 3.051(3) 120(2) .
N5 H5A O6 0.80(3) 2.13(3) 2.853(3) 150(3) 1_455
N5 H5A O4 0.80(3) 2.63(3) 3.135(3) 123(3) 2_657
O5 H5B O4 0.828(10) 1.676(11) 2.503(3) 178(5) 2_757
O7 H7A O9 0.94(4) 1.65(4) 2.581(3) 173(4) .
O9 H9 O12 0.82 2.22 3.032(7) 170.1 2_666
O9 H9 O10 0.82 2.58 3.316(6) 150.8 1_455
O10 H10A O1 0.85 1.68 2.507(4) 163.9 1_655
O13 H13D O1 0.85 1.68 2.368(4) 135.6 2_666
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
N6 Zn O2 C14 -1.88(19) . .
N3 Zn O2 C14 170.79(19) . .
N2 Zn O2 C14 -111.8(2) . .
O3 Zn O2 C14 -4.0(3) . .
N4 Zn O2 C14 96.6(2) . .
N6 Zn O3 C20 0.57(18) . .
N3 Zn O3 C20 -172.36(19) . .
N2 Zn O3 C20 111.03(19) . .
O2 Zn O3 C20 2.7(3) . .
N4 Zn O3 C20 -97.47(19) . .
C2 N1 N2 C4 0.5(3) . .
C2 N1 N2 Zn 178.89(19) . .
N6 Zn N2 N1 -5.8(3) . .
N3 Zn N2 N1 -179.8(3) . .
O3 Zn N2 N1 -81.7(2) . .
O2 Zn N2 N1 71.1(2) . .
N4 Zn N2 N1 174.7(2) . .
N6 Zn N2 C4 172.51(14) . .
N3 Zn N2 C4 -1.43(15) . .
O3 Zn N2 C4 96.62(15) . .
O2 Zn N2 C4 -110.62(15) . .
N4 Zn N2 C4 -7.0(2) . .
N6 Zn N3 C9 38.1(5) . .
N2 Zn N3 C9 179.03(18) . .
O3 Zn N3 C9 87.51(17) . .
O2 Zn N3 C9 -89.98(18) . .
N4 Zn N3 C9 -3.80(17) . .
N6 Zn N3 C5 -138.2(4) . .
N2 Zn N3 C5 2.79(15) . .
O3 Zn N3 C5 -88.73(16) . .
O2 Zn N3 C5 93.79(16) . .
N4 Zn N3 C5 179.97(17) . .
N6 Zn N4 C10 -170.38(17) . .
N3 Zn N4 C10 3.55(16) . .
N2 Zn N4 C10 9.1(3) . .
O3 Zn N4 C10 -94.46(17) . .
O2 Zn N4 C10 113.75(17) . .
N6 Zn N4 N5 5.1(3) . .
N3 Zn N4 N5 179.0(3) . .
N2 Zn N4 N5 -175.4(2) . .
O3 Zn N4 N5 81.0(3) . .
O2 Zn N4 N5 -70.8(3) . .
C10 N4 N5 C12 -0.4(3) . .
Zn N4 N5 C12 -176.1(2) . .
N3 Zn N6 C15 -128.1(4) . .
N2 Zn N6 C15 92.72(18) . .
O3 Zn N6 C15 -178.97(19) . .
O2 Zn N6 C15 2.09(17) . .
N4 Zn N6 C15 -87.52(19) . .
N3 Zn N6 C19 49.4(5) . .
N2 Zn N6 C19 -89.74(18) . .
O3 Zn N6 C19 -1.44(17) . .
O2 Zn N6 C19 179.62(18) . .
N4 Zn N6 C19 90.01(18) . .
N2 N1 C2 C3 -0.6(3) . .
N2 N1 C2 C1 179.3(2) . .
N1 C2 C3 C4 0.4(3) . .
C1 C2 C3 C4 -179.4(3) . .
N1 N2 C4 C3 -0.2(3) . .
Zn N2 C4 C3 -179.12(15) . .
N1 N2 C4 C5 179.00(19) . .
Zn N2 C4 C5 0.1(2) . .
C2 C3 C4 N2 -0.1(3) . .
C2 C3 C4 C5 -179.2(2) . .
C9 N3 C5 C6 0.5(3) . .
Zn N3 C5 C6 176.72(17) . .
C9 N3 C5 C4 -179.82(19) . .
Zn N3 C5 C4 -3.6(2) . .
N2 C4 C5 N3 2.2(3) . .
C3 C4 C5 N3 -178.8(2) . .
N2 C4 C5 C6 -178.1(2) . .
C3 C4 C5 C6 0.9(4) . .
N3 C5 C6 C7 -0.4(4) . .
C4 C5 C6 C7 180.0(2) . .
C5 C6 C7 C8 0.1(4) . .
C6 C7 C8 C9 0.0(5) . .
C5 N3 C9 C8 -0.3(3) . .
Zn N3 C9 C8 -176.49(19) . .
C5 N3 C9 C10 179.61(19) . .
Zn N3 C9 C10 3.4(3) . .
C7 C8 C9 N3 0.1(4) . .
C7 C8 C9 C10 -179.9(3) . .
N5 N4 C10 C11 0.0(3) . .
Zn N4 C10 C11 177.11(17) . .
N5 N4 C10 C9 179.9(2) . .
Zn N4 C10 C9 -3.0(3) . .
N3 C9 C10 N4 0.0(3) . .
C8 C9 C10 N4 179.9(2) . .
N3 C9 C10 C11 179.8(3) . .
C8 C9 C10 C11 -0.2(4) . .
N4 C10 C11 C12 0.4(3) . .
C9 C10 C11 C12 -179.5(2) . .
N4 N5 C12 C11 0.6(3) . .
N4 N5 C12 C13 -179.0(2) . .
C10 C11 C12 N5 -0.6(3) . .
C10 C11 C12 C13 178.9(3) . .
Zn O2 C14 O1 -178.2(3) . .
Zn O2 C14 C15 1.4(3) . .
C19 N6 C15 C16 1.3(4) . .
Zn N6 C15 C16 178.8(2) . .
C19 N6 C15 C14 -179.5(2) . .
Zn N6 C15 C14 -2.0(3) . .
O2 C14 C15 N6 0.2(4) . .
O1 C14 C15 N6 179.9(2) . .
O2 C14 C15 C16 179.4(3) . .
O1 C14 C15 C16 -1.0(4) . .
N6 C15 C16 C17 -0.6(4) . .
C14 C15 C16 C17 -179.7(3) . .
C15 C16 C17 C18 -0.4(5) . .
C16 C17 C18 C19 0.7(5) . .
C15 N6 C19 C18 -0.9(4) . .
Zn N6 C19 C18 -178.38(19) . .
C15 N6 C19 C20 179.5(2) . .
Zn N6 C19 C20 2.0(3) . .
C17 C18 C19 N6 -0.1(4) . .
C17 C18 C19 C20 179.5(3) . .
Zn O3 C20 O4 -179.6(2) . .
Zn O3 C20 C19 0.3(3) . .
N6 C19 C20 O3 -1.4(3) . .
C18 C19 C20 O3 179.0(3) . .
N6 C19 C20 O4 178.4(2) . .
C18 C19 C20 O4 -1.2(4) . .
C26 N7 C22 C23 2.3(4) . .
C26 N7 C22 C21 -174.7(2) . .
O6 C21 C22 N7 4.9(4) . .
O5 C21 C22 N7 -178.2(3) . .
O6 C21 C22 C23 -172.2(3) . .
O5 C21 C22 C23 4.7(4) . .
N7 C22 C23 C24 -1.7(5) . .
C21 C22 C23 C24 175.2(3) . .
C22 C23 C24 C25 -0.2(5) . .
C23 C24 C25 C26 1.2(5) . .
C22 N7 C26 C25 -1.2(4) . .
C22 N7 C26 C27 175.8(2) . .
C24 C25 C26 N7 -0.5(5) . .
C24 C25 C26 C27 -177.3(3) . .
N7 C26 C27 O8 -5.7(5) . .
C25 C26 C27 O8 171.4(3) . .
N7 C26 C27 O7 179.5(3) . .
C25 C26 C27 O7 -3.4(4) . .
O13 O11 C29 C35 -115(19) 2_766 2_766
C34 O11 C29 C35 54(18) 2_766 2_766
C33 O11 C29 C35 56(19) 2_766 2_766
C34 O11 C29 O13 170(2) 2_766 2_766
C35 O11 C29 O13 115(19) 2_766 2_766
C33 O11 C29 O13 171.1(7) 2_766 2_766
O13 O11 C29 O10 17(2) 2_766 .
C34 O11 C29 O10 -173(4) 2_766 .
C35 O11 C29 O10 133(21) 2_766 .
C33 O11 C29 O10 -171(2) 2_766 .
O13 O11 C29 C34 -170(2) 2_766 2_766
C35 O11 C29 C34 -54(17) 2_766 2_766
C33 O11 C29 C34 1.6(19) 2_766 2_766
O13 O11 C29 O12 -107(8) 2_766 2_766
C34 O11 C29 O12 63(6) 2_766 2_766
C35 O11 C29 O12 9(12) 2_766 2_766
C33 O11 C29 O12 64(8) 2_766 2_766
O13 O11 C29 C30 -173(4) 2_766 .
C34 O11 C29 C30 -4(2) 2_766 .
C35 O11 C29 C30 -58(16) 2_766 .
C33 O11 C29 C30 -2(4) 2_766 .
O13 O10 C29 C35 140(14) 2_766 2_766
O12 O10 C29 C35 -10(12) 2_766 2_766
C35 O10 C29 O13 -140(14) 2_766 2_766
O12 O10 C29 O13 -151(2) 2_766 2_766
C35 O10 C29 O11 -158(16) 2_766 .
O13 O10 C29 O11 -18(2) 2_766 .
O12 O10 C29 O11 -169(4) 2_766 .
C35 O10 C29 C34 52(7) 2_766 2_766
O13 O10 C29 C34 -168(14) 2_766 2_766
O12 O10 C29 C34 41(12) 2_766 2_766
C35 O10 C29 O12 10(12) 2_766 2_766
O13 O10 C29 O12 151(2) 2_766 2_766
C35 O10 C29 C30 31(10) 2_766 .
O13 O10 C29 C30 172(3) 2_766 .
O12 O10 C29 C30 21.1(14) 2_766 .
N8 N8 C30 C35 -88(46) 2_766 2_766
C34 N8 C30 C35 -4.4(19) 2_766 2_766
C34 N8 C30 C35 175.6(19) . 2_766
C30 N8 C30 C35 -10(33) 2_766 2_766
N8 N8 C30 O12 -148(10) 2_766 2_766
C34 N8 C30 O12 -64.0(16) 2_766 2_766
C34 N8 C30 O12 116.0(16) . 2_766
C30 N8 C30 O12 -70(32) 2_766 2_766
N8 N8 C30 C31 101(9) 2_766 .
C34 N8 C30 C31 -175.1(4) 2_766 .
C34 N8 C30 C31 4.9(4) . .
C30 N8 C30 C31 179(100) 2_766 .
C34 N8 C30 N8 84(100) 2_766 2_766
C34 N8 C30 N8 -96(100) . 2_766
C30 N8 C30 N8 78(100) 2_766 2_766
N8 N8 C30 C34 -84(9) 2_766 2_766
C34 N8 C30 C34 180.000(3) . 2_766
C30 N8 C30 C34 -6(32) 2_766 2_766
N8 N8 C30 C29 -82(43) 2_766 .
C34 N8 C30 C29 2.4(15) 2_766 .
C34 N8 C30 C29 -177.6(15) . .
C30 N8 C30 C29 -4(33) 2_766 .
O13 C29 C30 C35 2(3) 2_766 2_766
O11 C29 C30 C35 146(18) . 2_766
O10 C29 C30 C35 -43(13) . 2_766
C34 C29 C30 C35 142(16) 2_766 2_766
O12 C29 C30 C35 -21(14) 2_766 2_766
C35 C29 C30 N8 -144(14) 2_766 .
O13 C29 C30 N8 -142(15) 2_766 .
O11 C29 C30 N8 2(4) . .
O10 C29 C30 N8 172.5(16) . .
C34 C29 C30 N8 -2.3(15) 2_766 .
O12 C29 C30 N8 -164.6(5) 2_766 .
C35 C29 C30 O12 21(14) 2_766 2_766
O13 C29 C30 O12 23(15) 2_766 2_766
O11 C29 C30 O12 166(4) . 2_766
O10 C29 C30 O12 -22.8(15) . 2_766
C34 C29 C30 O12 162.3(16) 2_766 2_766
C35 C29 C30 C31 34(16) 2_766 .
O13 C29 C30 C31 36(16) 2_766 .
O11 C29 C30 C31 179(2) . .
O10 C29 C30 C31 -10(3) . .
C34 C29 C30 C31 175.2(4) 2_766 .
O12 C29 C30 C31 12.9(16) 2_766 .
C35 C29 C30 N8 -144(14) 2_766 2_766
O13 C29 C30 N8 -142(15) 2_766 2_766
O11 C29 C30 N8 2(4) . 2_766
O10 C29 C30 N8 172.5(16) . 2_766
C34 C29 C30 N8 -2.3(15) 2_766 2_766
O12 C29 C30 N8 -164.6(5) 2_766 2_766
C35 C29 C30 C34 -142(16) 2_766 2_766
O13 C29 C30 C34 -140(16) 2_766 2_766
O11 C29 C30 C34 4(2) . 2_766
O10 C29 C30 C34 175(3) . 2_766
O12 C29 C30 C34 -162.3(16) 2_766 2_766
C35 C30 C31 C32 -173.4(17) 2_766 .
N8 C30 C31 C32 -2.0(2) . .
O12 C30 C31 C32 -166.6(4) 2_766 .
N8 C30 C31 C32 -2.0(2) 2_766 .
C34 C30 C31 C32 -87(6) 2_766 .
C29 C30 C31 C32 -179.3(16) . .
C35 C30 C31 O12 -6.8(17) 2_766 2_766
N8 C30 C31 O12 164.6(5) . 2_766
N8 C30 C31 O12 164.6(5) 2_766 2_766
C34 C30 C31 O12 80(6) 2_766 2_766
C29 C30 C31 O12 -12.7(16) . 2_766
C35 C30 C31 O1W 171.3(19) 2_766 2_766
N8 C30 C31 O1W -17.3(10) . 2_766
O12 C30 C31 O1W 178.1(10) 2_766 2_766
N8 C30 C31 O1W -17.3(10) 2_766 2_766
C34 C30 C31 O1W -102(6) 2_766 2_766
C29 C30 C31 O1W 165.4(18) . 2_766
C30 C31 C32 O1W -102(4) . 2_766
O12 C31 C32 O1W -178(3) 2_766 2_766
C30 C31 C32 C33 0.1(3) . .
O12 C31 C32 C33 -76(3) 2_766 .
O1W C31 C32 C33 102(4) 2_766 .
O1W C32 C33 C34 108(4) 2_766 .
C31 C32 C33 C34 -1.4(5) . .
C31 C32 C33 O1W -109(4) . 2_766
O1W C32 C33 O11 171(15) 2_766 2_766
C31 C32 C33 O11 62(17) . 2_766
C34 N8 C34 N8 13(100) 2_766 2_766
C30 N8 C34 N8 17(63) . 2_766
C30 N8 C34 N8 -163(100) 2_766 2_766
N8 N8 C34 C33 -23(3) 2_766 .
C34 N8 C34 C33 -10(100) 2_766 .
C30 N8 C34 C33 -6.3(5) . .
C30 N8 C34 C33 173.7(5) 2_766 .
N8 N8 C34 O11 -165(5) 2_766 2_766
C34 N8 C34 O11 -153(100) 2_766 2_766
C30 N8 C34 O11 -149(2) . 2_766
C30 N8 C34 O11 31(2) 2_766 2_766
N8 N8 C34 C30 163(2) 2_766 2_766
C34 N8 C34 C30 176(100) 2_766 2_766
C30 N8 C34 C30 180.000(3) . 2_766
N8 N8 C34 C29 166(15) 2_766 2_766
C34 N8 C34 C29 179(100) 2_766 2_766
C30 N8 C34 C29 -177.3(17) . 2_766
C30 N8 C34 C29 2.7(17) 2_766 2_766
N8 N8 C34 C35 160(15) 2_766 .
C34 N8 C34 C35 172(100) 2_766 .
C30 N8 C34 C35 176.4(15) . .
C30 N8 C34 C35 -3.6(15) 2_766 .
C32 C33 C34 N8 4.8(6) . 2_766
O1W C33 C34 N8 21.3(12) 2_766 2_766
O11 C33 C34 N8 -173.1(5) 2_766 2_766
C32 C33 C34 N8 4.8(6) . .
O1W C33 C34 N8 21.3(12) 2_766 .
O11 C33 C34 N8 -173.1(5) 2_766 .
C32 C33 C34 O11 177.9(5) . 2_766
O1W C33 C34 O11 -165.6(11) 2_766 2_766
C32 C33 C34 C30 126(4) . 2_766
O1W C33 C34 C30 142(4) 2_766 2_766
O11 C33 C34 C30 -52(4) 2_766 2_766
C32 C33 C34 C29 176.6(16) . 2_766
O1W C33 C34 C29 -166.8(18) 2_766 2_766
O11 C33 C34 C29 -1.3(16) 2_766 2_766
C32 C33 C34 C35 -178.2(17) . .
O1W C33 C34 C35 -162(2) 2_766 .
O11 C33 C34 C35 3.9(17) 2_766 .
C30 O12 C35 C29 -118(28) 2_766 2_766
O10 O12 C35 C29 33(26) 2_766 2_766
C31 O12 C35 C29 -110(26) 2_766 2_766
C30 O12 C35 O10 -152(2) 2_766 2_766
C31 O12 C35 O10 -143.7(7) 2_766 2_766
C29 O12 C35 O10 -33(26) 2_766 2_766
C30 O12 C35 O13 -175(4) 2_766 .
O10 O12 C35 O13 -23(2) 2_766 .
C31 O12 C35 O13 -167(2) 2_766 .
C29 O12 C35 O13 -57(24) 2_766 .
O10 O12 C35 C30 152(2) 2_766 2_766
C31 O12 C35 C30 7.9(19) 2_766 2_766
C29 O12 C35 C30 118(28) 2_766 2_766
C30 O12 C35 O11 130(36) 2_766 2_766
O10 O12 C35 O11 -79(34) 2_766 2_766
C31 O12 C35 O11 138(34) 2_766 2_766
C29 O12 C35 O11 -112(22) 2_766 2_766
C30 O12 C35 C34 13(2) 2_766 .
O10 O12 C35 C34 164(4) 2_766 .
C31 O12 C35 C34 21(4) 2_766 .
C29 O12 C35 C34 131(30) 2_766 .
O11 O13 C35 C29 29(14) 2_766 2_766
O10 O13 C35 C29 -128(16) 2_766 2_766
C29 O13 C35 O12 154(18) 2_766 .
O11 O13 C35 O12 -177(4) 2_766 .
O10 O13 C35 O12 26(2) 2_766 .
C29 O13 C35 O10 128(16) 2_766 2_766
O11 O13 C35 O10 156.9(16) 2_766 2_766
C29 O13 C35 C30 -2(2) 2_766 2_766
O11 O13 C35 C30 27(14) 2_766 2_766
O10 O13 C35 C30 -130(15) 2_766 2_766
C29 O13 C35 O11 -29(14) 2_766 2_766
O10 O13 C35 O11 -156.9(16) 2_766 2_766
C29 O13 C35 C34 -33(13) 2_766 .
O11 O13 C35 C34 -4.0(16) 2_766 .
O10 O13 C35 C34 -161(3) 2_766 .
N8 C34 C35 C29 153(12) 2_766 2_766
N8 C34 C35 C29 153(12) . 2_766
C33 C34 C35 C29 -24(14) . 2_766
O11 C34 C35 C29 -20(12) 2_766 2_766
C30 C34 C35 C29 149(14) 2_766 2_766
N8 C34 C35 O12 -9(4) 2_766 .
N8 C34 C35 O12 -9(4) . .
C33 C34 C35 O12 173(2) . .
O11 C34 C35 O12 177(4) 2_766 .
C30 C34 C35 O12 -13(2) 2_766 .
C29 C34 C35 O12 -163(16) 2_766 .
N8 C34 C35 O10 123(7) 2_766 2_766
N8 C34 C35 O10 123(7) . 2_766
C33 C34 C35 O10 -54(8) . 2_766
O11 C34 C35 O10 -50(6) 2_766 2_766
C30 C34 C35 O10 120(8) 2_766 2_766
C29 C34 C35 O10 -30(7) 2_766 2_766
N8 C34 C35 O13 177.1(17) 2_766 .
N8 C34 C35 O13 177.1(17) . .
C33 C34 C35 O13 0(3) . .
O11 C34 C35 O13 3.8(15) 2_766 .
C30 C34 C35 O13 173(3) 2_766 .
C29 C34 C35 O13 24(11) 2_766 .
N8 C34 C35 C30 3.8(16) 2_766 2_766
N8 C34 C35 C30 3.8(16) . 2_766
C33 C34 C35 C30 -173.5(5) . 2_766
O11 C34 C35 C30 -169.4(19) 2_766 2_766
C29 C34 C35 C30 -149(14) 2_766 2_766
N8 C34 C35 O11 173.2(5) 2_766 2_766
N8 C34 C35 O11 173.2(5) . 2_766
C33 C34 C35 O11 -4.1(18) . 2_766
C30 C34 C35 O11 169.4(19) 2_766 2_766
C29 C34 C35 O11 20(12) 2_766 2_766
