#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/47/1504790.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_1504790
loop_
_publ_author_name
'Wezenberg, Sander J.'
'Escudero-Adán, Eduardo C'
'Benet-Buchholz, Jordi'
'Kleij, Arjan W.'
_publ_contact_author
;
    Dr. Benet-Buchholz, Jordi
    Institute of Chemical Research of Catalonia (ICIQ)    
    X-ray Diffraction Unit
    Avgda. Paīsos Catalans 16
    E-43007 Tarragona, Spain
;
_publ_section_title
;
 Colorimetric discrimination between important alkaloid nuclei mediated by
 a bis-salphen chromophore.
;
_journal_issue                   15
_journal_name_full               'Organic letters'
_journal_page_first              3311
_journal_page_last               3314
_journal_paper_doi               10.1021/ol801167r
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C49 H52 N3 O2 Zn'
_chemical_formula_weight         780.31
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 110.731(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.0378(11)
_cell_length_b                   10.0623(6)
_cell_length_c                   19.4193(10)
_cell_measurement_reflns_used    6031
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.19
_cell_measurement_theta_min      3.34
_cell_volume                     4210.2(4)
_computing_cell_refinement       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_collection       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_reduction        'SAINT+ Version 7.06A Bruker-Nonius, 2004'
_computing_molecular_graphics    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_publication_material  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_refinement  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_solution    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            49365
_diffrn_reflns_theta_full        39.34
_diffrn_reflns_theta_max         39.34
_diffrn_reflns_theta_min         2.65
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           90
_diffrn_source_power             50
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.793610
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2.1 2003 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.836
_refine_diff_density_min         -1.686
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         12717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0547P)²+12.8567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.1849
_reflns_number_gt                9673
_reflns_number_total             12717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol801167r-file005.cif
_cod_data_source_block           compound_2_12_awk264c2m
_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      C2/m
_cod_database_code               1504790
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'
'-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
C1 C 0.93244(13) 1.0000 0.22783(14) 0.0320(8) Uani 1 2 d S
N1 N 0.91564(13) 1.0761(3) 0.37249(14) 0.0135(4) Uani 0.50 1 d P
O1 O 0.87458(8) 1.0000 0.21976(10) 0.0213(4) Uani 1 2 d S
Zn1 Zn 0.836361(12) 1.0000 0.296055(14) 0.01070(6) Uani 1 2 d S
C2 C 0.95172(11) 1.0000 0.16518(13) 0.0175(4) Uani 1 2 d S
N2 N 0.80111(12) 1.0768(3) 0.37253(13) 0.0121(4) Uani 0.50 1 d P
O2 O 0.75339(9) 1.0000 0.21981(10) 0.0325(6) Uani 1 2 d S
C3 C 1.01414(12) 1.0000 0.17650(14) 0.0209(5) Uani 1 2 d S
H3A H 1.0257 1.0000 0.1341 0.025 Uiso 1 2 calc SR
C4 C 1.06194(15) 1.0000 0.24510(18) 0.0551(16) Uani 1 2 d S
C5 C 1.04383(15) 1.0504(4) 0.30390(19) 0.0171(6) Uani 0.50 1 d P
H5A H 1.0745 1.0872 0.3472 0.021 Uiso 0.50 1 d PR
C6 C 0.98052(14) 1.0460(4) 0.29781(17) 0.0141(5) Uani 0.50 1 d P
C7 C 0.96898(15) 1.0794(4) 0.36346(17) 0.0154(5) Uani 0.50 1 d P
H7A H 1.0041 1.1069 0.4050 0.018 Uiso 0.50 1 d PR
C8 C 0.90275(13) 1.0000 0.08731(13) 0.0236(5) Uani 1 2 d S
C9 C 0.86179(13) 0.8764(4) 0.07525(14) 0.0425(7) Uani 1 1 d .
H9A H 0.8422 0.8733 0.1125 0.064 Uiso 1 1 calc R
H9B H 0.8873 0.7968 0.0794 0.064 Uiso 1 1 calc R
H9C H 0.8296 0.8799 0.0261 0.064 Uiso 1 1 calc R
C10 C 0.93219(18) 1.0000 0.02794(18) 0.0539(15) Uani 1 2 d S
H10A H 0.8993 1.0000 -0.0207 0.081 Uiso 1 2 d SR
H10B H 0.9580 0.9205 0.0332 0.081 Uiso 0.50 1 d PR
C11 C 1.12950(16) 1.0000 0.2495(2) 0.0627(19) Uani 1 2 d S
C12 C 1.17419(19) 1.0640(6) 0.3271(3) 0.0309(9) Uani 0.50 1 d P
H12A H 1.2164 1.0635 0.3291 0.046 Uiso 0.50 1 d PR
H12B H 1.1615 1.1537 0.3310 0.046 Uiso 0.50 1 d PR
H12C H 1.1709 1.0122 0.3671 0.046 Uiso 0.50 1 d PR
C13 C 1.14158(16) 1.1199(5) 0.2108(3) 0.0887(18) Uani 1 1 d .
H13A H 1.1190 1.1114 0.1577 0.133 Uiso 1 1 calc R
H13B H 1.1862 1.1270 0.2202 0.133 Uiso 1 1 calc R
H13C H 1.1275 1.1998 0.2291 0.133 Uiso 1 1 calc R
C17 C 0.90872(14) 1.1190(3) 0.43867(15) 0.0132(5) Uani 0.50 1 d P
C18 C 0.95720(16) 1.1620(4) 0.50147(18) 0.0192(6) Uani 0.50 1 d P
H18A H 0.9985 1.1632 0.5015 0.023 Uiso 0.50 1 calc PR
C19 C 0.94566(18) 1.2030(4) 0.56376(18) 0.0215(7) Uani 0.50 1 d P
H19A H 0.9790 1.2307 0.6064 0.026 Uiso 0.50 1 calc PR
C20 C 0.88539(18) 1.2036(4) 0.56376(18) 0.0198(6) Uani 0.50 1 d P
H20A H 0.8775 1.2332 0.6066 0.024 Uiso 0.50 1 d PR
C21 C 0.83621(16) 1.1625(4) 0.50161(17) 0.0171(6) Uani 0.50 1 d P
H21A H 0.7951 1.1639 0.5019 0.021 Uiso 0.50 1 calc PR
C22 C 0.84711(14) 1.1189(3) 0.43838(15) 0.0121(5) Uani 0.50 1 d P
C23 C 0.74256(14) 1.0710(4) 0.36386(16) 0.0147(5) Uani 0.50 1 d P
H23A H 0.7318 1.0901 0.4063 0.018 Uiso 0.50 1 d PR
C24 C 0.69251(15) 1.0390(3) 0.29733(16) 0.0138(5) Uani 0.50 1 d P
C25 C 0.63278(15) 1.0342(4) 0.30182(17) 0.0179(6) Uani 0.50 1 d P
H25A H 0.6281 1.0547 0.3479 0.021 Uiso 0.50 1 d PR
C26 C 0.57983(11) 1.0000 0.24155(14) 0.0232(5) Uani 1 2 d S
C27 C 0.58801(11) 1.0000 0.17305(13) 0.0198(4) Uani 1 2 d S
H27A H 0.5517 1.0000 0.1300 0.024 Uiso 1 2 calc SR
C28 C 0.64448(11) 1.0000 0.16351(13) 0.0183(4) Uani 1 2 d S
C29 C 0.70003(12) 1.0000 0.22744(13) 0.0283(7) Uani 1 2 d S
C30 C 0.51444(12) 1.0000 0.24366(15) 0.0250(6) Uani 1 2 d S
C31 C 0.47973(14) 0.8773(4) 0.2034(3) 0.0581(10) Uani 1 1 d .
H31A H 0.4376 0.8770 0.2047 0.087 Uiso 1 1 calc R
H31B H 0.5017 0.7970 0.2275 0.087 Uiso 1 1 calc R
H31C H 0.4776 0.8792 0.1521 0.087 Uiso 1 1 calc R
C32 C 0.51405(18) 1.0000 0.3213(2) 0.104(4) Uani 1 2 d S
H32A H 0.5363 1.0783 0.3477 0.156 Uiso 0.50 1 d PR
H32C H 0.4710 1.0000 0.3196 0.156 Uiso 1 2 d SR
C33 C 0.64882(13) 1.0000 0.08635(14) 0.0343(8) Uani 1 2 d S
C34 C 0.58479(17) 1.0000 0.0254(2) 0.081(3) Uani 1 2 d S
H34A H 0.5615 0.9212 0.0302 0.121 Uiso 0.50 1 d PR
H34B H 0.5900 1.0000 -0.0226 0.121 Uiso 1 2 d SR
C35 C 0.68314(17) 1.1246(5) 0.07617(18) 0.0604(11) Uani 1 1 d .
H35A H 0.6858 1.1239 0.0269 0.091 Uiso 1 1 calc R
H35B H 0.7251 1.1256 0.1133 0.091 Uiso 1 1 calc R
H35C H 0.6605 1.2039 0.0818 0.091 Uiso 1 1 calc R
N3 N 0.83709(16) 0.7883(3) 0.30476(15) 0.0178(5) Uani 0.50 1 d P
C37 C 0.84854(16) 0.7059(4) 0.36517(17) 0.0154(5) Uani 0.50 1 d P
C38 C 0.8623(2) 0.7653(4) 0.43503(19) 0.0216(7) Uani 0.50 1 d P
H38A H 0.8646 0.8603 0.4398 0.026 Uiso 0.50 1 d PR
C39 C 0.8723(3) 0.6867(5) 0.4964(2) 0.0317(10) Uani 0.50 1 d P
H39A H 0.8812 0.7273 0.5438 0.038 Uiso 0.50 1 d PR
C40 C 0.8699(3) 0.5484(5) 0.4896(2) 0.0428(14) Uani 0.50 1 d P
H40A H 0.8764 0.5000 0.5313 0.051 Uiso 1 2 d SR
C41 C 0.8581(2) 0.5000 0.42242(17) 0.0371(8) Uani 1 2 d S
H41A H 0.8574 0.4048 0.4188 0.045 Uiso 0.50 1 d PR
C42 C 0.84644(17) 0.5655(4) 0.35829(18) 0.0177(6) Uani 0.50 1 d P
C43 C 0.83048(11) 0.5000 0.28542(12) 0.0162(4) Uani 1 2 d S
C44 C 0.8268(2) 0.3699(4) 0.2711(2) 0.0220(7) Uani 0.50 1 d P
H44A H 0.8366 0.3080 0.3112 0.026 Uiso 0.50 1 d PR
C45 C 0.80906(19) 0.3227(4) 0.2002(2) 0.0220(6) Uani 0.50 1 d P
H45A H 0.8066 0.2286 0.1917 0.026 Uiso 0.50 1 d PR
C46 C 0.7946(2) 0.4115(5) 0.1405(2) 0.0177(7) Uani 0.50 1 d P
H46A H 0.7820 0.3776 0.0912 0.021 Uiso 0.50 1 d PR
C47 C 0.7985(2) 0.5446(5) 0.1526(2) 0.0200(8) Uani 0.50 1 d P
H47A H 0.7893 0.6051 0.1119 0.024 Uiso 0.50 1 d PR
C48 C 0.81621(16) 0.5949(4) 0.22541(17) 0.0153(5) Uani 0.50 1 d P
C49 C 0.8211(2) 0.7344(4) 0.23935(18) 0.0216(7) Uani 0.50 1 d P
H49A H 0.8118 0.7929 0.1978 0.026 Uiso 0.50 1 d PR
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
O1 C1 C2 121.0(2) . .
O1 C1 C6 121.0(2) . 6_575
C2 C1 C6 114.8(2) . 6_575
O1 C1 C6 121.0(2) . .
C2 C1 C6 114.8(2) . .
C6 C1 C6 36.2(3) 6_575 .
C7 N1 C17 122.0(3) . .
C7 N1 N1 91.4(2) . 6_575
C17 N1 N1 107.70(19) . 6_575
C7 N1 Zn1 123.6(2) . .
C17 N1 Zn1 114.4(2) . .
N1 N1 Zn1 68.07(8) 6_575 .
C1 O1 Zn1 128.84(16) . .
O2 Zn1 O1 90.45(8) . .
O2 Zn1 N1 157.99(8) . .
O1 Zn1 N1 91.36(9) . .
O2 Zn1 N1 157.99(8) . 6_575
O1 Zn1 N1 91.36(9) . 6_575
N1 Zn1 N1 43.87(17) . 6_575
O2 Zn1 N2 90.95(9) . 6_575
O1 Zn1 N2 158.12(8) . 6_575
N1 Zn1 N2 95.44(10) . 6_575
N1 Zn1 N2 79.46(10) 6_575 6_575
O2 Zn1 N2 90.95(9) . .
O1 Zn1 N2 158.12(8) . .
N1 Zn1 N2 79.46(10) . .
N1 Zn1 N2 95.44(10) 6_575 .
N2 Zn1 N2 43.66(16) 6_575 .
O2 Zn1 N3 92.18(9) . 6_575
O1 Zn1 N3 93.81(8) . 6_575
N1 Zn1 N3 65.81(12) . 6_575
N1 Zn1 N3 109.58(12) 6_575 6_575
N2 Zn1 N3 107.95(11) 6_575 6_575
N2 Zn1 N3 64.33(11) . 6_575
O2 Zn1 N3 92.18(9) . .
O1 Zn1 N3 93.81(8) . .
N1 Zn1 N3 109.58(12) . .
N1 Zn1 N3 65.81(12) 6_575 .
N2 Zn1 N3 64.33(11) 6_575 .
N2 Zn1 N3 107.95(11) . .
N3 Zn1 N3 171.20(15) 6_575 .
C3 C2 C1 119.0(2) . .
C3 C2 C8 121.3(2) . .
C1 C2 C8 119.7(2) . .
C23 N2 C22 123.0(3) . .
C23 N2 N2 87.5(2) . 6_575
C22 N2 N2 107.53(18) . 6_575
C23 N2 Zn1 122.8(2) . .
C22 N2 Zn1 113.7(2) . .
N2 N2 Zn1 68.17(8) 6_575 .
C29 O2 Zn1 128.89(17) . .
C2 C3 C4 125.4(2) . .
C3 C4 C5 113.9(3) . 6_575
C3 C4 C5 113.9(3) . .
C5 C4 C5 41.2(3) 6_575 .
C3 C4 C11 119.8(3) . .
C5 C4 C11 122.1(3) 6_575 .
C5 C4 C11 122.1(3) . .
C5 C5 C6 88.2(2) 6_575 .
C5 C5 C4 69.38(16) 6_575 .
C6 C5 C4 120.0(3) . .
C5 C5 C6 55.68(17) 6_575 6_575
C6 C5 C6 32.6(3) . 6_575
C4 C5 C6 102.9(3) . 6_575
C6 C6 C5 91.8(2) 6_575 .
C6 C6 C7 103.5(2) 6_575 .
C5 C6 C7 115.3(3) . .
C6 C6 C1 71.89(14) 6_575 .
C5 C6 C1 119.6(3) . .
C7 C6 C1 124.9(3) . .
C6 C6 C5 55.68(17) 6_575 6_575
C5 C6 C5 36.1(3) . 6_575
C7 C6 C5 119.4(3) . 6_575
C1 C6 C5 103.0(2) . 6_575
C6 C6 C7 47.80(15) 6_575 6_575
C5 C6 C7 110.6(3) . 6_575
C7 C6 C7 55.7(3) . 6_575
C1 C6 C7 99.9(2) . 6_575
C5 C6 C7 84.0(2) 6_575 6_575
N1 C7 C6 126.6(3) . .
N1 C7 C7 88.6(2) . 6_575
C6 C7 C7 76.5(2) . 6_575
N1 C7 C6 116.2(3) . 6_575
C6 C7 C6 28.7(2) . 6_575
C7 C7 C6 47.80(14) 6_575 6_575
C9 C8 C9 108.9(3) . 6_575
C9 C8 C10 107.38(17) . .
C9 C8 C10 107.38(17) 6_575 .
C9 C8 C2 110.49(16) . .
C9 C8 C2 110.49(16) 6_575 .
C10 C8 C2 112.0(2) . .
C13 C11 C13 107.2(4) 6_575 .
C13 C11 C4 109.8(2) 6_575 .
C13 C11 C4 109.8(2) . .
C13 C11 C12 127.9(3) 6_575 .
C13 C11 C12 88.7(3) . .
C4 C11 C12 110.5(3) . .
C13 C11 C12 88.7(3) 6_575 6_575
C13 C11 C12 127.9(3) . 6_575
C4 C11 C12 110.5(3) . 6_575
C12 C11 C12 46.6(4) . 6_575
C12 C12 C11 66.7(2) 6_575 .
C18 C17 N1 125.0(3) . .
C18 C17 C22 119.5(3) . .
N1 C17 C22 115.5(3) . .
C18 C17 C38 97.5(3) . 6_575
N1 C17 C38 118.7(3) . 6_575
C22 C17 C38 48.2(2) . 6_575
C19 C18 C17 120.7(3) . .
C19 C18 C18 121.4(3) . 2_756
C17 C18 C18 117.9(3) . 2_756
C20 C19 C18 120.0(3) . .
C19 C20 C21 120.3(3) . .
C19 C20 C39 84.5(3) . 6_575
C21 C20 C39 69.5(3) . 6_575
C20 C21 C22 120.4(3) . .
C20 C21 C39 62.3(3) . 6_575
C22 C21 C39 89.1(3) . 6_575
C20 C21 C38 97.4(3) . 6_575
C22 C21 C38 43.7(2) . 6_575
C39 C21 C38 46.2(2) 6_575 6_575
C38 C22 N2 112.0(3) 6_575 .
C38 C22 C21 83.8(3) 6_575 .
N2 C22 C21 125.3(3) . .
C38 C22 C17 72.3(3) 6_575 .
N2 C22 C17 115.8(3) . .
C21 C22 C17 118.9(3) . .
N2 C23 C23 92.5(2) . 6_575
N2 C23 C24 126.5(3) . .
C23 C23 C24 77.0(2) 6_575 .
N2 C23 C24 119.8(3) . 6_575
C23 C23 C24 51.54(16) 6_575 6_575
C24 C23 C24 25.5(2) . 6_575
C24 C24 C25 88.0(2) 6_575 .
C24 C24 C23 103.0(2) 6_575 .
C25 C24 C23 116.4(3) . .
C24 C24 C29 74.62(13) 6_575 .
C25 C24 C29 118.7(3) . .
C23 C24 C29 124.7(3) . .
C24 C24 C25 62.41(18) 6_575 6_575
C25 C24 C25 25.6(3) . 6_575
C23 C24 C25 119.4(3) . 6_575
C29 C24 C25 108.2(2) . 6_575
C24 C24 C23 51.54(15) 6_575 6_575
C25 C24 C23 109.2(2) . 6_575
C23 C24 C23 51.5(3) . 6_575
C29 C24 C23 104.1(2) . 6_575
C25 C24 C23 91.3(2) 6_575 6_575
C25 C25 C26 75.81(15) 6_575 .
C25 C25 C24 92.0(2) 6_575 .
C26 C25 C24 122.5(3) . .
C25 C25 C24 62.41(18) 6_575 6_575
C26 C25 C24 110.8(3) . 6_575
C24 C25 C24 29.6(3) . 6_575
C25 C26 C25 28.4(3) 6_575 .
C25 C26 C27 114.9(2) 6_575 .
C25 C26 C27 114.9(2) . .
C25 C26 C30 123.7(2) 6_575 .
C25 C26 C30 123.7(2) . .
C27 C26 C30 119.4(2) . .
C28 C27 C26 125.2(2) . .
C27 C28 C29 118.7(2) . .
C27 C28 C33 121.4(2) . .
C29 C28 C33 119.9(2) . .
O2 C29 C28 119.7(2) . .
O2 C29 C24 122.1(2) . 6_575
C28 C29 C24 115.8(2) . 6_575
O2 C29 C24 122.1(2) . .
C28 C29 C24 115.8(2) . .
C24 C29 C24 30.8(3) 6_575 .
C32 C30 C26 112.5(2) . .
C32 C30 C31 108.9(2) . .
C26 C30 C31 109.28(17) . .
C32 C30 C31 108.9(2) . 6_575
C26 C30 C31 109.28(17) . 6_575
C31 C30 C31 107.9(4) . 6_575
C34 C33 C35 107.48(19) . .
C34 C33 C35 107.48(19) . 6_575
C35 C33 C35 109.8(4) . 6_575
C34 C33 C28 112.2(3) . .
C35 C33 C28 109.91(19) . .
C35 C33 C28 109.91(19) 6_575 .
C49 N3 C37 118.6(3) . .
C49 N3 C44 44.6(2) . 6_565
C37 N3 C44 74.0(2) . 6_565
C49 N3 Zn1 110.2(2) . .
C37 N3 Zn1 131.2(2) . .
C44 N3 Zn1 154.7(2) 6_565 .
N3 C37 C38 118.1(3) . .
N3 C37 C42 121.8(3) . .
C38 C37 C42 120.0(3) . .
N3 C37 C44 60.8(2) . 6_565
C38 C37 C44 177.5(3) . 6_565
C42 C37 C44 61.0(2) . 6_565
C22 C38 C39 117.6(4) 6_575 .
C22 C38 C37 118.8(3) 6_575 .
C39 C38 C37 120.0(4) . .
C22 C38 C17 59.5(3) 6_575 6_575
C39 C38 C17 118.9(4) . 6_575
C37 C38 C17 106.0(3) . 6_575
C22 C38 C21 52.5(2) 6_575 6_575
C39 C38 C21 66.4(3) . 6_575
C37 C38 C21 149.4(4) . 6_575
C17 C38 C21 93.7(3) 6_575 6_575
C38 C39 C40 120.0(4) . .
C38 C39 C20 103.2(4) . 6_575
C40 C39 C20 136.8(4) . 6_575
C38 C39 C21 67.4(3) . 6_575
C40 C39 C21 149.9(5) . 6_575
C20 C39 C21 48.2(2) 6_575 6_575
C40 C40 C41 68.5(2) 6_565 .
C40 C40 C39 174.9(3) 6_565 .
C41 C40 C39 116.5(4) . .
C40 C41 C40 43.1(4) . 6_565
C40 C41 C42 172.3(3) . 6_565
C40 C41 C42 129.2(3) 6_565 6_565
C40 C41 C42 129.2(3) . .
C40 C41 C42 172.3(3) 6_565 .
C42 C41 C42 58.5(3) 6_565 .
C42 C42 C41 60.77(17) 6_565 .
C42 C42 C37 174.95(19) 6_565 .
C41 C42 C37 114.2(3) . .
C42 C42 C43 63.65(14) 6_565 .
C41 C42 C43 124.4(3) . .
C37 C42 C43 121.4(3) . .
C42 C42 C44 112.25(17) 6_565 6_565
C41 C42 C44 172.5(3) . 6_565
C37 C42 C44 72.8(2) . 6_565
C43 C42 C44 48.60(16) . 6_565
C44 C43 C44 157.4(4) . 6_565
C44 C43 C48 37.6(2) . 6_565
C44 C43 C48 119.9(3) 6_565 6_565
C44 C43 C48 119.9(3) . .
C44 C43 C48 37.6(2) 6_565 .
C48 C43 C48 82.3(3) 6_565 .
C44 C43 C42 127.6(2) . .
C44 C43 C42 74.9(2) 6_565 .
C48 C43 C42 165.2(2) 6_565 .
C48 C43 C42 112.50(19) . .
C44 C43 C42 74.9(2) . 6_565
C44 C43 C42 127.6(2) 6_565 6_565
C48 C43 C42 112.50(19) 6_565 6_565
C48 C43 C42 165.2(2) . 6_565
C42 C43 C42 52.7(3) . 6_565
C48 C44 C49 84.1(4) 6_565 6_565
C48 C44 C43 78.2(4) 6_565 .
C49 C44 C43 162.2(4) 6_565 .
C48 C44 C45 43.3(3) 6_565 .
C49 C44 C45 40.9(3) 6_565 .
C43 C44 C45 121.5(3) . .
C48 C44 N3 134.0(4) 6_565 6_565
C49 C44 N3 49.9(2) 6_565 6_565
C43 C44 N3 147.7(3) . 6_565
C45 C44 N3 90.8(3) . 6_565
C48 C44 C42 134.7(4) 6_565 6_565
C49 C44 C42 141.2(3) 6_565 6_565
C43 C44 C42 56.5(2) . 6_565
C45 C44 C42 177.4(4) . 6_565
N3 C44 C42 91.3(2) 6_565 6_565
C48 C44 C37 179.1(5) 6_565 6_565
C49 C44 C37 95.0(3) 6_565 6_565
C43 C44 C37 102.7(3) . 6_565
C45 C44 C37 135.8(3) . 6_565
N3 C44 C37 45.12(16) 6_565 6_565
C42 C44 C37 46.21(19) 6_565 6_565
C49 C45 C48 100.1(5) 6_565 6_565
C49 C45 C44 59.3(3) 6_565 .
C48 C45 C44 41.0(3) 6_565 .
C49 C45 C46 176.3(6) 6_565 .
C48 C45 C46 79.5(4) 6_565 .
C44 C45 C46 120.4(4) . .
C49 C45 C47 161.6(5) 6_565 6_565
C48 C45 C47 61.9(3) 6_565 6_565
C44 C45 C47 102.8(3) . 6_565
C46 C45 C47 17.56(19) . 6_565
C47 C46 C47 17.2(6) 6_565 .
C47 C46 C45 102.9(10) 6_565 .
C47 C46 C45 120.1(4) . .
C47 C46 C48 65.9(9) 6_565 6_565
C47 C46 C48 83.1(3) . 6_565
C45 C46 C48 37.0(2) . 6_565
C47 C46 C46 26.6(9) 6_565 6_565
C47 C46 C46 9.3(3) . 6_565
C45 C46 C46 129.4(3) . 6_565
C48 C46 C46 92.4(2) 6_565 6_565
C46 C47 C47 153.4(9) 6_565 6_565
C46 C47 C46 144.1(11) 6_565 .
C47 C47 C46 9.3(3) 6_565 .
C46 C47 C48 95.5(10) 6_565 .
C47 C47 C48 110.9(2) 6_565 .
C46 C47 C48 120.2(4) . .
C46 C47 C45 59.5(9) 6_565 6_565
C47 C47 C45 146.9(2) 6_565 6_565
C46 C47 C45 156.2(4) . 6_565
C48 C47 C45 36.1(2) . 6_565
C46 C47 C48 162.9(10) 6_565 6_565
C47 C47 C48 43.34(17) 6_565 6_565
C46 C47 C48 52.6(2) . 6_565
C48 C47 C48 67.6(3) . 6_565
C45 C47 C48 103.6(3) 6_565 6_565
C44 C48 C45 95.7(5) 6_565 6_565
C44 C48 C47 177.7(5) 6_565 .
C45 C48 C47 82.0(4) 6_565 .
C44 C48 C49 56.8(3) 6_565 .
C45 C48 C49 39.1(3) 6_565 .
C47 C48 C49 121.0(3) . .
C44 C48 C43 64.2(3) 6_565 .
C45 C48 C43 159.9(4) 6_565 .
C47 C48 C43 118.0(3) . .
C49 C48 C43 121.0(3) . .
C44 C48 C46 159.3(5) 6_565 6_565
C45 C48 C46 63.5(3) 6_565 6_565
C47 C48 C46 18.5(2) . 6_565
C49 C48 C46 102.6(3) . 6_565
C43 C48 C46 136.4(3) . 6_565
C44 C48 C48 113.1(3) 6_565 6_565
C45 C48 C48 151.1(3) 6_565 6_565
C47 C48 C48 69.1(2) . 6_565
C49 C48 C48 169.75(19) . 6_565
C43 C48 C48 48.86(15) . 6_565
C46 C48 C48 87.6(2) 6_565 6_565
C44 C48 C47 156.4(4) 6_565 6_565
C45 C48 C47 107.8(4) 6_565 6_565
C47 C48 C47 25.8(3) . 6_565
C49 C48 C47 146.8(3) . 6_565
C43 C48 C47 92.2(2) . 6_565
C46 C48 C47 44.3(3) 6_565 6_565
C48 C48 C47 43.34(17) 6_565 6_565
C45 C49 C44 79.8(4) 6_565 6_565
C45 C49 N3 165.0(5) 6_565 .
C44 C49 N3 85.5(3) 6_565 .
C45 C49 C48 40.8(3) 6_565 .
C44 C49 C48 39.1(2) 6_565 .
N3 C49 C48 124.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.286(3) .
C1 C2 1.436(3) .
C1 C6 1.491(4) 6_575
C1 C6 1.491(4) .
N1 C7 1.302(4) .
N1 C17 1.417(4) .
N1 N1 1.532(6) 6_575
N1 Zn1 2.051(3) .
O1 Zn1 1.9734(18) .
Zn1 O2 1.960(2) .
Zn1 N1 2.051(3) 6_575
Zn1 N2 2.077(3) 6_575
Zn1 N2 2.077(3) .
Zn1 N3 2.136(3) 6_575
Zn1 N3 2.136(3) .
C2 C3 1.376(3) .
C2 C8 1.533(4) .
N2 C23 1.300(4) .
N2 C22 1.407(4) .
N2 N2 1.545(6) 6_575
O2 C29 1.289(3) .
C3 C4 1.396(4) .
C4 C5 1.439(4) 6_575
C4 C5 1.439(4) .
C4 C11 1.528(4) .
C5 C5 1.014(8) 6_575
C5 C6 1.422(4) .
C5 C6 1.721(5) 6_575
C6 C6 0.927(7) 6_575
C6 C7 1.431(4) .
C6 C5 1.721(5) 6_575
C6 C7 1.878(5) 6_575
C7 C7 1.597(7) 6_575
C7 C6 1.878(5) 6_575
C8 C9 1.528(3) .
C8 C9 1.528(3) 6_575
C8 C10 1.531(4) .
C11 C13 1.499(6) 6_575
C11 C13 1.499(6) .
C11 C12 1.628(6) .
C11 C12 1.628(6) 6_575
C12 C12 1.287(12) 6_575
C17 C18 1.399(5) .
C17 C22 1.417(4) .
C17 C38 1.567(5) 6_575
C18 C19 1.390(5) .
C18 C18 1.993(7) 2_756
C19 C20 1.388(5) .
C20 C21 1.394(5) .
C20 C39 1.656(6) 6_575
C21 C22 1.408(4) .
C21 C39 1.751(6) 6_575
C21 C38 1.763(5) 6_575
C22 C38 1.225(5) 6_575
C23 C23 1.430(8) 6_575
C23 C24 1.431(4) .
C23 C24 1.781(5) 6_575
C24 C24 0.785(7) 6_575
C24 C25 1.410(5) .
C24 C29 1.481(4) .
C24 C25 1.590(5) 6_575
C24 C23 1.781(5) 6_575
C25 C25 0.687(8) 6_575
C25 C26 1.402(4) .
C25 C24 1.590(5) 6_575
C26 C25 1.402(4) 6_575
C26 C27 1.408(4) .
C26 C30 1.521(4) .
C27 C28 1.378(3) .
C28 C29 1.433(3) .
C28 C33 1.536(4) .
C29 C24 1.481(4) 6_575
C30 C32 1.511(5) .
C30 C31 1.527(4) .
C30 C31 1.527(4) 6_575
C33 C34 1.530(4) .
C33 C35 1.532(4) .
C33 C35 1.532(4) 6_575
N3 C49 1.308(4) .
N3 C37 1.383(4) .
N3 C44 1.705(5) 6_565
C37 C38 1.412(5) .
C37 C42 1.419(5) .
C37 C44 1.877(5) 6_565
C38 C22 1.225(5) 6_575
C38 C39 1.379(5) .
C38 C17 1.567(5) 6_575
C38 C21 1.763(5) 6_575
C39 C40 1.397(7) .
C39 C20 1.656(6) 6_575
C39 C21 1.751(6) 6_575
C40 C40 0.975(10) 6_565
C40 C41 1.327(6) .
C41 C40 1.327(6) 6_565
C41 C42 1.349(4) 6_565
C41 C42 1.349(4) .
C42 C42 1.317(7) 6_565
C42 C43 1.484(4) .
C42 C44 1.719(5) 6_565
C43 C44 1.335(4) .
C43 C44 1.335(4) 6_565
C43 C48 1.452(4) 6_565
C43 C48 1.452(4) .
C43 C42 1.484(4) 6_565
C44 C48 0.904(5) 6_565
C44 C49 1.200(5) 6_565
C44 C45 1.373(5) .
C44 N3 1.705(5) 6_565
C44 C42 1.719(5) 6_565
C44 C37 1.877(5) 6_565
C45 C49 0.914(5) 6_565
C45 C48 0.946(5) 6_565
C45 C46 1.408(6) .
C45 C47 1.592(6) 6_565
C46 C47 0.493(5) 6_565
C46 C47 1.358(9) .
C46 C48 1.546(5) 6_565
C46 C46 1.781(10) 6_565
C47 C46 0.493(5) 6_565
C47 C47 0.898(11) 6_565
C47 C48 1.418(6) .
C47 C45 1.592(6) 6_565
C47 C48 1.931(6) 6_565
C48 C44 0.904(5) 6_565
C48 C45 0.946(5) 6_565
C48 C49 1.426(5) .
C48 C46 1.546(5) 6_565
C48 C48 1.910(7) 6_565
C48 C47 1.931(6) 6_565
C49 C45 0.914(5) 6_565
C49 C44 1.200(5) 6_565
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
C2 C1 O1 Zn1 180.0 . .
C6 C1 O1 Zn1 21.25(17) 6_575 .
C6 C1 O1 Zn1 -21.25(17) . .
C1 O1 Zn1 O2 180.0 . .
C1 O1 Zn1 N1 21.94(8) . .
C1 O1 Zn1 N1 -21.94(8) . 6_575
C1 O1 Zn1 N2 -86.3(2) . 6_575
C1 O1 Zn1 N2 86.3(2) . .
C1 O1 Zn1 N3 87.79(9) . 6_575
C1 O1 Zn1 N3 -87.79(9) . .
C7 N1 Zn1 O2 -108.7(3) . .
C17 N1 Zn1 O2 74.7(3) . .
N1 N1 Zn1 O2 174.9(3) 6_575 .
C7 N1 Zn1 O1 -14.2(3) . .
C17 N1 Zn1 O1 169.2(2) . .
N1 N1 Zn1 O1 -90.55(4) 6_575 .
C7 N1 Zn1 N1 76.4(3) . 6_575
C17 N1 Zn1 N1 -100.2(2) . 6_575
C7 N1 Zn1 N2 145.0(3) . 6_575
C17 N1 Zn1 N2 -31.6(2) . 6_575
N1 N1 Zn1 N2 68.63(9) 6_575 6_575
C7 N1 Zn1 N2 -174.2(3) . .
C17 N1 Zn1 N2 9.2(2) . .
N1 N1 Zn1 N2 109.44(8) 6_575 .
C7 N1 Zn1 N3 -107.7(3) . 6_575
C17 N1 Zn1 N3 75.7(2) . 6_575
N1 N1 Zn1 N3 175.89(9) 6_575 6_575
C7 N1 Zn1 N3 80.4(3) . .
C17 N1 Zn1 N3 -96.2(2) . .
N1 N1 Zn1 N3 3.98(9) 6_575 .
O1 C1 C2 C3 180.0 . .
C6 C1 C2 C3 -20.02(16) 6_575 .
C6 C1 C2 C3 20.02(16) . .
O1 C1 C2 C8 0.0 . .
C6 C1 C2 C8 159.98(16) 6_575 .
C6 C1 C2 C8 -159.98(16) . .
O2 Zn1 N2 C23 18.7(3) . .
O1 Zn1 N2 C23 112.3(3) . .
N1 Zn1 N2 C23 178.8(3) . .
N1 Zn1 N2 C23 -140.2(3) 6_575 .
N2 Zn1 N2 C23 -71.7(3) 6_575 .
N3 Zn1 N2 C23 110.7(3) 6_575 .
N3 Zn1 N2 C23 -73.9(3) . .
O2 Zn1 N2 C22 -169.4(2) . .
O1 Zn1 N2 C22 -75.8(3) . .
N1 Zn1 N2 C22 -9.3(2) . .
N1 Zn1 N2 C22 31.7(2) 6_575 .
N2 Zn1 N2 C22 100.3(2) 6_575 .
N3 Zn1 N2 C22 -77.4(2) 6_575 .
N3 Zn1 N2 C22 98.1(2) . .
O2 Zn1 N2 N2 90.38(4) . 6_575
O1 Zn1 N2 N2 -176.1(2) . 6_575
N1 Zn1 N2 N2 -109.56(9) . 6_575
N1 Zn1 N2 N2 -68.53(9) 6_575 6_575
N3 Zn1 N2 N2 -177.66(10) 6_575 6_575
N3 Zn1 N2 N2 -2.22(9) . 6_575
O1 Zn1 O2 C29 180.0 . .
N1 Zn1 O2 C29 -85.3(2) . .
N1 Zn1 O2 C29 85.3(2) 6_575 .
N2 Zn1 O2 C29 21.83(8) 6_575 .
N2 Zn1 O2 C29 -21.83(8) . .
N3 Zn1 O2 C29 -86.17(8) 6_575 .
N3 Zn1 O2 C29 86.17(8) . .
C1 C2 C3 C4 0.0 . .
C8 C2 C3 C4 180.0 . .
C2 C3 C4 C5 22.65(19) . 6_575
C2 C3 C4 C5 -22.65(19) . .
C2 C3 C4 C11 180.0 . .
C3 C4 C5 C5 99.59(14) . 6_575
C11 C4 C5 C5 -103.65(19) . 6_575
C3 C4 C5 C6 24.4(4) . .
C5 C4 C5 C6 -75.2(3) 6_575 .
C11 C4 C5 C6 -178.9(2) . .
C3 C4 C5 C6 54.4(3) . 6_575
C5 C4 C5 C6 -45.2(2) 6_575 6_575
C11 C4 C5 C6 -148.86(17) . 6_575
C5 C5 C6 C6 0.0 6_575 6_575
C4 C5 C6 C6 64.9(3) . 6_575
C5 C5 C6 C7 105.9(3) 6_575 .
C4 C5 C6 C7 170.8(3) . .
C6 C5 C6 C7 105.9(3) 6_575 .
C5 C5 C6 C1 -70.1(2) 6_575 .
C4 C5 C6 C1 -5.2(5) . .
C6 C5 C6 C1 -70.1(2) 6_575 .
C4 C5 C6 C5 64.9(3) . 6_575
C6 C5 C6 C5 0.0 6_575 6_575
C5 C5 C6 C7 45.1(2) 6_575 6_575
C4 C5 C6 C7 109.9(3) . 6_575
C6 C5 C6 C7 45.1(2) 6_575 6_575
O1 C1 C6 C6 101.32(14) . 6_575
C2 C1 C6 C6 -98.69(12) . 6_575
O1 C1 C6 C5 -177.2(2) . .
C2 C1 C6 C5 -17.3(4) . .
C6 C1 C6 C5 81.4(3) 6_575 .
O1 C1 C6 C7 7.2(4) . .
C2 C1 C6 C7 167.2(3) . .
C6 C1 C6 C7 -94.1(3) 6_575 .
O1 C1 C6 C5 148.12(16) . 6_575
C2 C1 C6 C5 -51.9(2) . 6_575
C6 C1 C6 C5 46.8(2) 6_575 6_575
O1 C1 C6 C7 62.1(2) . 6_575
C2 C1 C6 C7 -137.93(15) . 6_575
C6 C1 C6 C7 -39.24(19) 6_575 6_575
C17 N1 C7 C6 -176.1(3) . .
N1 N1 C7 C6 71.9(4) 6_575 .
Zn1 N1 C7 C6 7.5(5) . .
C17 N1 C7 C7 112.0(3) . 6_575
N1 N1 C7 C7 0.0 6_575 6_575
Zn1 N1 C7 C7 -64.4(2) . 6_575
C17 N1 C7 C6 152.4(3) . 6_575
N1 N1 C7 C6 40.4(2) 6_575 6_575
Zn1 N1 C7 C6 -24.0(4) . 6_575
C6 C6 C7 N1 -77.8(4) 6_575 .
C5 C6 C7 N1 -176.4(4) . .
C1 C6 C7 N1 -0.6(6) . .
C5 C6 C7 N1 -135.8(4) 6_575 .
C7 C6 C7 N1 -77.8(4) 6_575 .
C6 C6 C7 C7 0.000(2) 6_575 6_575
C5 C6 C7 C7 -98.6(3) . 6_575
C1 C6 C7 C7 77.2(3) . 6_575
C5 C6 C7 C7 -58.0(3) 6_575 6_575
C5 C6 C7 C6 -98.6(3) . 6_575
C1 C6 C7 C6 77.2(3) . 6_575
C5 C6 C7 C6 -58.0(3) 6_575 6_575
C7 C6 C7 C6 0.000(3) 6_575 6_575
C3 C2 C8 C9 119.68(18) . .
C1 C2 C8 C9 -60.32(18) . .
C3 C2 C8 C9 -119.68(18) . 6_575
C1 C2 C8 C9 60.32(18) . 6_575
C3 C2 C8 C10 0.0 . .
C1 C2 C8 C10 180.0 . .
C3 C4 C11 C13 -58.8(3) . 6_575
C5 C4 C11 C13 96.6(4) 6_575 6_575
C5 C4 C11 C13 145.7(3) . 6_575
C3 C4 C11 C13 58.8(3) . .
C5 C4 C11 C13 -145.7(3) 6_575 .
C5 C4 C11 C13 -96.6(4) . .
C3 C4 C11 C12 155.0(2) . .
C5 C4 C11 C12 -49.5(3) 6_575 .
C5 C4 C11 C12 -0.4(3) . .
C3 C4 C11 C12 -155.0(2) . 6_575
C5 C4 C11 C12 0.4(3) 6_575 6_575
C5 C4 C11 C12 49.5(3) . 6_575
C13 C11 C12 C12 -39.1(3) 6_575 6_575
C13 C11 C12 C12 -150.1(2) . 6_575
C4 C11 C12 C12 99.24(16) . 6_575
C7 N1 C17 C18 -3.3(5) . .
N1 N1 C17 C18 100.0(3) 6_575 .
Zn1 N1 C17 C18 173.4(3) . .
C7 N1 C17 C22 175.5(3) . .
N1 N1 C17 C22 -81.2(3) 6_575 .
Zn1 N1 C17 C22 -7.8(4) . .
C7 N1 C17 C38 121.1(4) . 6_575
N1 N1 C17 C38 -135.6(3) 6_575 6_575
Zn1 N1 C17 C38 -62.3(4) . 6_575
N1 C17 C18 C19 179.6(4) . .
C22 C17 C18 C19 0.8(6) . .
C38 C17 C18 C19 46.5(5) 6_575 .
N1 C17 C18 C18 -0.6(4) . 2_756
C22 C17 C18 C18 -179.3(2) . 2_756
C38 C17 C18 C18 -133.6(2) 6_575 2_756
C17 C18 C19 C20 -1.0(6) . .
C18 C18 C19 C20 179.1(3) 2_756 .
C18 C19 C20 C21 0.3(6) . .
C18 C19 C20 C39 -62.0(4) . 6_575
C19 C20 C21 C22 0.5(6) . .
C39 C20 C21 C22 70.8(4) 6_575 .
C19 C20 C21 C39 -70.3(4) . 6_575
C19 C20 C21 C38 -39.2(5) . 6_575
C39 C20 C21 C38 31.1(3) 6_575 6_575
C23 N2 C22 C38 -99.8(4) . 6_575
N2 N2 C22 C38 161.6(3) 6_575 6_575
Zn1 N2 C22 C38 88.3(3) . 6_575
C23 N2 C22 C21 -1.6(5) . .
N2 N2 C22 C21 -100.2(3) 6_575 .
Zn1 N2 C22 C21 -173.5(3) . .
C23 N2 C22 C17 179.9(3) . .
N2 N2 C22 C17 81.3(3) 6_575 .
Zn1 N2 C22 C17 8.0(4) . .
C20 C21 C22 C38 -66.6(4) . 6_575
C39 C21 C22 C38 -9.8(3) 6_575 6_575
C20 C21 C22 N2 -179.2(3) . .
C39 C21 C22 N2 -122.4(4) 6_575 .
C38 C21 C22 N2 -112.7(4) 6_575 .
C20 C21 C22 C17 -0.7(5) . .
C39 C21 C22 C17 56.0(4) 6_575 .
C38 C21 C22 C17 65.8(3) 6_575 .
C18 C17 C22 C38 72.2(4) . 6_575
N1 C17 C22 C38 -106.6(3) . 6_575
C18 C17 C22 N2 178.7(3) . .
N1 C17 C22 N2 -0.2(4) . .
C38 C17 C22 N2 106.5(3) 6_575 .
C18 C17 C22 C21 0.1(5) . .
N1 C17 C22 C21 -178.8(3) . .
C38 C17 C22 C21 -72.2(3) 6_575 .
C22 N2 C23 C23 -109.3(3) . 6_575
N2 N2 C23 C23 0.0 6_575 6_575
Zn1 N2 C23 C23 61.9(2) . 6_575
C22 N2 C23 C24 175.0(3) . .
N2 N2 C23 C24 -75.7(4) 6_575 .
Zn1 N2 C23 C24 -13.8(5) . .
C22 N2 C23 C24 -155.5(3) . 6_575
N2 N2 C23 C24 -46.2(2) 6_575 6_575
Zn1 N2 C23 C24 15.7(4) . 6_575
N2 C23 C24 C24 83.4(4) . 6_575
C23 C23 C24 C24 0.000(2) 6_575 6_575
N2 C23 C24 C25 177.7(3) . .
C23 C23 C24 C25 94.3(3) 6_575 .
C24 C23 C24 C25 94.3(3) 6_575 .
N2 C23 C24 C29 3.3(6) . .
C23 C23 C24 C29 -80.1(3) 6_575 .
C24 C23 C24 C29 -80.1(3) 6_575 .
N2 C23 C24 C25 148.9(4) . 6_575
C23 C23 C24 C25 65.5(3) 6_575 6_575
C24 C23 C24 C25 65.5(3) 6_575 6_575
N2 C23 C24 C23 83.4(4) . 6_575
C24 C23 C24 C23 0.000(2) 6_575 6_575
C24 C24 C25 C25 0.000(1) 6_575 6_575
C23 C24 C25 C25 -103.5(3) . 6_575
C29 C24 C25 C25 71.2(2) . 6_575
C23 C24 C25 C25 -47.8(2) 6_575 6_575
C24 C24 C25 C26 -74.4(3) 6_575 .
C23 C24 C25 C26 -178.0(3) . .
C29 C24 C25 C26 -3.2(5) . .
C25 C24 C25 C26 -74.4(3) 6_575 .
C23 C24 C25 C26 -122.3(3) 6_575 .
C23 C24 C25 C24 -103.5(3) . 6_575
C29 C24 C25 C24 71.2(2) . 6_575
C25 C24 C25 C24 0.000(1) 6_575 6_575
C23 C24 C25 C24 -47.8(2) 6_575 6_575
C24 C25 C26 C25 83.2(3) . 6_575
C24 C25 C26 C25 52.6(2) 6_575 6_575
C25 C25 C26 C27 -96.74(10) 6_575 .
C24 C25 C26 C27 -13.5(4) . .
C24 C25 C26 C27 -44.1(3) 6_575 .
C25 C25 C26 C30 99.70(14) 6_575 .
C24 C25 C26 C30 -177.1(2) . .
C24 C25 C26 C30 152.34(17) 6_575 .
C25 C26 C27 C28 -15.68(17) 6_575 .
C25 C26 C27 C28 15.68(17) . .
C30 C26 C27 C28 180.0 . .
C26 C27 C28 C29 0.0 . .
C26 C27 C28 C33 180.0 . .
Zn1 O2 C29 C28 180.0 . .
Zn1 O2 C29 C24 -18.24(16) . 6_575
Zn1 O2 C29 C24 18.24(16) . .
C27 C28 C29 O2 180.0 . .
C33 C28 C29 O2 0.0 . .
C27 C28 C29 C24 17.14(16) . 6_575
C33 C28 C29 C24 -162.86(16) . 6_575
C27 C28 C29 C24 -17.14(16) . .
C33 C28 C29 C24 162.86(16) . .
C24 C24 C29 O2 -99.93(12) 6_575 .
C25 C24 C29 O2 -178.9(2) . .
C23 C24 C29 O2 -4.6(4) . .
C25 C24 C29 O2 -153.36(18) 6_575 .
C23 C24 C29 O2 -57.2(2) 6_575 .
C24 C24 C29 C28 97.65(11) 6_575 .
C25 C24 C29 C28 18.7(3) . .
C23 C24 C29 C28 -167.0(3) . .
C25 C24 C29 C28 44.2(3) 6_575 .
C23 C24 C29 C28 140.39(16) 6_575 .
C25 C24 C29 C24 -78.9(3) . 6_575
C23 C24 C29 C24 95.4(3) . 6_575
C25 C24 C29 C24 -53.4(2) 6_575 6_575
C23 C24 C29 C24 42.7(2) 6_575 6_575
C25 C26 C30 C32 17.13(19) 6_575 .
C25 C26 C30 C32 -17.13(19) . .
C27 C26 C30 C32 180.0 . .
C25 C26 C30 C31 -104.0(3) 6_575 .
C25 C26 C30 C31 -138.2(3) . .
C27 C26 C30 C31 58.9(2) . .
C25 C26 C30 C31 138.2(3) 6_575 6_575
C25 C26 C30 C31 104.0(3) . 6_575
C27 C26 C30 C31 -58.9(2) . 6_575
C27 C28 C33 C34 0.0 . .
C29 C28 C33 C34 180.0 . .
C27 C28 C33 C35 119.5(2) . .
C29 C28 C33 C35 -60.5(2) . .
C27 C28 C33 C35 -119.5(2) . 6_575
C29 C28 C33 C35 60.5(2) . 6_575
O2 Zn1 N3 C49 49.4(3) . .
O1 Zn1 N3 C49 -41.2(3) . .
N1 Zn1 N3 C49 -134.0(3) . .
N1 Zn1 N3 C49 -131.0(3) 6_575 .
N2 Zn1 N3 C49 139.4(3) 6_575 .
N2 Zn1 N3 C49 141.1(3) . .
N3 Zn1 N3 C49 169.0(10) 6_575 .
O2 Zn1 N3 C37 -127.5(3) . .
O1 Zn1 N3 C37 141.9(3) . .
N1 Zn1 N3 C37 49.1(4) . .
N1 Zn1 N3 C37 52.1(3) 6_575 .
N2 Zn1 N3 C37 -37.5(3) 6_575 .
N2 Zn1 N3 C37 -35.8(4) . .
N3 Zn1 N3 C37 -7.9(15) 6_575 .
O2 Zn1 N3 C44 47.1(6) . 6_565
O1 Zn1 N3 C44 -43.5(6) . 6_565
N1 Zn1 N3 C44 -136.3(6) . 6_565
N1 Zn1 N3 C44 -133.2(6) 6_575 6_565
N2 Zn1 N3 C44 137.1(6) 6_575 6_565
N2 Zn1 N3 C44 138.8(6) . 6_565
N3 Zn1 N3 C44 166.7(8) 6_575 6_565
C49 N3 C37 C38 -176.4(4) . .
C44 N3 C37 C38 -177.4(4) 6_565 .
Zn1 N3 C37 C38 0.3(5) . .
C49 N3 C37 C42 3.3(6) . .
C44 N3 C37 C42 2.3(4) 6_565 .
Zn1 N3 C37 C42 179.9(3) . .
C49 N3 C37 C44 1.0(3) . 6_565
Zn1 N3 C37 C44 177.6(4) . 6_565
N3 C37 C38 C22 20.1(6) . 6_575
C42 C37 C38 C22 -159.6(4) . 6_575
C44 C37 C38 C22 -46(8) 6_565 6_575
N3 C37 C38 C39 178.3(4) . .
C42 C37 C38 C39 -1.4(6) . .
C44 C37 C38 C39 112(7) 6_565 .
N3 C37 C38 C17 -43.5(4) . 6_575
C42 C37 C38 C17 136.9(3) . 6_575
C44 C37 C38 C17 -109(8) 6_565 6_575
N3 C37 C38 C21 84.4(7) . 6_575
C42 C37 C38 C21 -95.2(7) . 6_575
C44 C37 C38 C21 18(8) 6_565 6_575
C22 C38 C39 C40 159.5(5) 6_575 .
C37 C38 C39 C40 1.0(8) . .
C17 C38 C39 C40 -131.9(6) 6_575 .
C21 C38 C39 C40 147.3(6) 6_575 .
C22 C38 C39 C20 -20.8(6) 6_575 6_575
C37 C38 C39 C20 -179.2(4) . 6_575
C17 C38 C39 C20 47.8(5) 6_575 6_575
C21 C38 C39 C20 -32.9(3) 6_575 6_575
C22 C38 C39 C21 12.2(4) 6_575 6_575
C37 C38 C39 C21 -146.3(4) . 6_575
C17 C38 C39 C21 80.7(4) 6_575 6_575
C38 C39 C40 C40 167(4) . 6_565
C20 C39 C40 C40 -12(5) 6_575 6_565
C21 C39 C40 C40 -97(4) 6_575 6_565
C38 C39 C40 C41 0.4(9) . .
C20 C39 C40 C41 -179.2(5) 6_575 .
C21 C39 C40 C41 96.7(9) 6_575 .
C39 C40 C41 C40 178.7(5) . 6_565
C40 C40 C41 C42 3(4) 6_565 6_565
C39 C40 C41 C42 -178(100) . 6_565
C40 C40 C41 C42 179.5(7) 6_565 .
C39 C40 C41 C42 -1.8(10) . .
C40 C41 C42 C42 -179.5(7) . 6_565
C40 C41 C42 C42 -177(100) 6_565 6_565
C40 C41 C42 C37 1.4(8) . .
C40 C41 C42 C37 4(4) 6_565 .
C42 C41 C42 C37 -179.1(2) 6_565 .
C40 C41 C42 C43 -176.6(5) . .
C40 C41 C42 C43 -174(4) 6_565 .
C42 C41 C42 C43 2.9(5) 6_565 .
C40 C41 C42 C44 -157(3) . 6_565
C40 C41 C42 C44 -154(3) 6_565 6_565
C42 C41 C42 C44 23(3) 6_565 6_565
N3 C37 C42 C42 172(2) . 6_565
C38 C37 C42 C42 -8(3) . 6_565
C44 C37 C42 C42 174(2) 6_565 6_565
N3 C37 C42 C41 -179.4(4) . .
C38 C37 C42 C41 0.3(6) . .
C44 C37 C42 C41 -177.1(4) 6_565 .
N3 C37 C42 C43 -1.3(6) . .
C38 C37 C42 C43 178.3(3) . .
C44 C37 C42 C43 1.0(3) 6_565 .
N3 C37 C42 C44 -2.3(4) . 6_565
C38 C37 C42 C44 177.4(4) . 6_565
C42 C42 C43 C44 0.7(3) 6_565 .
C41 C42 C43 C44 -2.1(6) . .
C37 C42 C43 C44 -179.9(4) . .
C44 C42 C43 C44 -178.7(5) 6_565 .
C42 C42 C43 C44 179.4(2) 6_565 6_565
C41 C42 C43 C44 176.6(5) . 6_565
C37 C42 C43 C44 -1.2(4) . 6_565
C42 C42 C43 C48 4.0(10) 6_565 6_565
C41 C42 C43 C48 1.2(13) . 6_565
C37 C42 C43 C48 -176.7(9) . 6_565
C44 C42 C43 C48 -175.4(11) 6_565 6_565
C42 C42 C43 C48 178.9(3) 6_565 .
C41 C42 C43 C48 176.1(4) . .
C37 C42 C43 C48 -1.7(5) . .
C44 C42 C43 C48 -0.5(3) 6_565 .
C41 C42 C43 C42 -2.8(5) . 6_565
C37 C42 C43 C42 179.4(3) . 6_565
C44 C42 C43 C42 -179.4(2) 6_565 6_565
C44 C43 C44 C48 1.9(13) 6_565 6_565
C48 C43 C44 C48 0.6(4) . 6_565
C42 C43 C44 C48 178.6(4) . 6_565
C42 C43 C44 C48 179.2(4) 6_565 6_565
C44 C43 C44 C49 9(3) 6_565 6_565
C48 C43 C44 C49 7.2(13) 6_565 6_565
C48 C43 C44 C49 7.7(17) . 6_565
C42 C43 C44 C49 -174.2(14) . 6_565
C42 C43 C44 C49 -173.6(15) 6_565 6_565
C44 C43 C44 C45 0.7(14) 6_565 .
C48 C43 C44 C45 -1.2(3) 6_565 .
C48 C43 C44 C45 -0.6(6) . .
C42 C43 C44 C45 177.5(4) . .
C42 C43 C44 C45 178.0(5) 6_565 .
C44 C43 C44 N3 177.7(6) 6_565 6_565
C48 C43 C44 N3 175.8(9) 6_565 6_565
C48 C43 C44 N3 176.4(5) . 6_565
C42 C43 C44 N3 -5.6(9) . 6_565
C42 C43 C44 N3 -5.0(6) 6_565 6_565
C44 C43 C44 C42 -177.3(11) 6_565 6_565
C48 C43 C44 C42 -179.2(4) 6_565 6_565
C48 C43 C44 C42 -178.7(3) . 6_565
C42 C43 C44 C42 -0.6(2) . 6_565
C44 C43 C44 C37 -178.1(9) 6_565 6_565
C48 C43 C44 C37 180.0(5) 6_565 6_565
C48 C43 C44 C37 -179.5(2) . 6_565
C42 C43 C44 C37 -1.4(5) . 6_565
C42 C43 C44 C37 -0.8(3) 6_565 6_565
C48 C44 C45 C49 174.4(7) 6_565 6_565
C43 C44 C45 C49 176.1(6) . 6_565
N3 C44 C45 C49 -2.3(4) 6_565 6_565
C42 C44 C45 C49 -145(9) 6_565 6_565
C37 C44 C45 C49 -5.5(6) 6_565 6_565
C49 C44 C45 C48 -174.4(7) 6_565 6_565
C43 C44 C45 C48 1.7(5) . 6_565
N3 C44 C45 C48 -176.7(5) 6_565 6_565
C42 C44 C45 C48 40(9) 6_565 6_565
C37 C44 C45 C48 -179.9(7) 6_565 6_565
C48 C44 C45 C46 -1.3(5) 6_565 .
C49 C44 C45 C46 -175.7(6) 6_565 .
C43 C44 C45 C46 0.4(7) . .
N3 C44 C45 C46 -178.0(4) 6_565 .
C42 C44 C45 C46 39(9) 6_565 .
C37 C44 C45 C46 178.8(4) 6_565 .
C48 C44 C45 C47 -0.7(4) 6_565 6_565
C49 C44 C45 C47 -175.1(6) 6_565 6_565
C43 C44 C45 C47 1.0(5) . 6_565
N3 C44 C45 C47 -177.4(3) 6_565 6_565
C42 C44 C45 C47 40(9) 6_565 6_565
C37 C44 C45 C47 179.4(4) 6_565 6_565
C49 C45 C46 C47 -82(8) 6_565 6_565
C48 C45 C46 C47 1.1(10) 6_565 6_565
C44 C45 C46 C47 2.0(12) . 6_565
C49 C45 C46 C47 -84(8) 6_565 .
C48 C45 C46 C47 -0.4(6) 6_565 .
C44 C45 C46 C47 0.4(7) . .
C47 C45 C46 C47 -1.6(5) 6_565 .
C49 C45 C46 C48 -84(8) 6_565 6_565
C44 C45 C46 C48 0.9(3) . 6_565
C47 C45 C46 C48 -1.1(10) 6_565 6_565
C49 C45 C46 C46 -85(8) 6_565 6_565
C48 C45 C46 C46 -1.5(4) 6_565 6_565
C44 C45 C46 C46 -0.6(6) . 6_565
C47 C45 C46 C46 -2.7(9) 6_565 6_565
C47 C46 C47 C46 180.00(3) 6_565 6_565
C45 C46 C47 C46 -174.8(17) . 6_565
C48 C46 C47 C46 -175(2) 6_565 6_565
C45 C46 C47 C47 5.2(17) . 6_565
C48 C46 C47 C47 5(2) 6_565 6_565
C46 C46 C47 C47 180.00(3) 6_565 6_565
C47 C46 C47 C48 -6(3) 6_565 .
C45 C46 C47 C48 -1.0(8) . .
C48 C46 C47 C48 -1.2(5) 6_565 .
C46 C46 C47 C48 174(3) 6_565 .
C47 C46 C47 C45 -10(3) 6_565 6_565
C45 C46 C47 C45 -4.7(16) . 6_565
C48 C46 C47 C45 -4.9(13) 6_565 6_565
C46 C46 C47 C45 170(3) 6_565 6_565
C47 C46 C47 C48 -5(2) 6_565 6_565
C45 C46 C47 C48 0.3(4) . 6_565
C46 C46 C47 C48 175(2) 6_565 6_565
C46 C47 C48 C44 18(13) 6_565 6_565
C47 C47 C48 C44 -160(13) 6_565 6_565
C46 C47 C48 C44 -159(13) . 6_565
C45 C47 C48 C44 19(13) 6_565 6_565
C48 C47 C48 C44 -160(13) 6_565 6_565
C46 C47 C48 C45 -1.1(10) 6_565 6_565
C47 C47 C48 C45 -178.5(3) 6_565 6_565
C46 C47 C48 C45 -177.5(6) . 6_565
C48 C47 C48 C45 -178.5(3) 6_565 6_565
C46 C47 C48 C49 -4.1(11) 6_565 .
C47 C47 C48 C49 178.4(3) 6_565 .
C46 C47 C48 C49 179.5(5) . .
C45 C47 C48 C49 -3.0(4) 6_565 .
C48 C47 C48 C49 178.4(3) 6_565 .
C46 C47 C48 C43 177.1(9) 6_565 .
C47 C47 C48 C43 -0.3(4) 6_565 .
C46 C47 C48 C43 0.7(7) . .
C45 C47 C48 C43 178.2(5) 6_565 .
C48 C47 C48 C43 -0.3(4) 6_565 .
C47 C47 C48 C46 -177.4(10) 6_565 6_565
C46 C47 C48 C46 -176.4(15) . 6_565
C45 C47 C48 C46 1.1(10) 6_565 6_565
C48 C47 C48 C46 -177.4(10) 6_565 6_565
C46 C47 C48 C48 177.4(10) 6_565 6_565
C47 C47 C48 C48 0.000(3) 6_565 6_565
C46 C47 C48 C48 1.1(4) . 6_565
C45 C47 C48 C48 178.5(3) 6_565 6_565
C46 C47 C48 C47 177.4(10) 6_565 6_565
C46 C47 C48 C47 1.1(4) . 6_565
C45 C47 C48 C47 178.5(3) 6_565 6_565
C48 C47 C48 C47 0.000(3) 6_565 6_565
C44 C43 C48 C44 179.2(6) . 6_565
C48 C43 C48 C44 179.5(3) 6_565 6_565
C42 C43 C48 C44 0.8(4) . 6_565
C42 C43 C48 C44 4.2(12) 6_565 6_565
C44 C43 C48 C45 174.9(12) . 6_565
C44 C43 C48 C45 -4.3(12) 6_565 6_565
C48 C43 C48 C45 175.2(12) 6_565 6_565
C42 C43 C48 C45 -3.4(14) . 6_565
C42 C43 C48 C45 0(2) 6_565 6_565
C44 C43 C48 C47 0.1(5) . .
C44 C43 C48 C47 -179.1(6) 6_565 .
C48 C43 C48 C47 0.4(4) 6_565 .
C42 C43 C48 C47 -178.3(3) . .
C42 C43 C48 C47 -174.9(10) 6_565 .
C44 C43 C48 C49 -178.7(4) . .
C44 C43 C48 C49 2.2(4) 6_565 .
C48 C43 C48 C49 -178.3(2) 6_565 .
C42 C43 C48 C49 3.0(5) . .
C42 C43 C48 C49 6.4(13) 6_565 .
C44 C43 C48 C46 1.4(6) . 6_565
C44 C43 C48 C46 -177.8(6) 6_565 6_565
C48 C43 C48 C46 1.7(5) 6_565 6_565
C42 C43 C48 C46 -176.9(4) . 6_565
C42 C43 C48 C46 -173.5(9) 6_565 6_565
C44 C43 C48 C48 -0.3(2) . 6_565
C44 C43 C48 C48 -179.5(3) 6_565 6_565
C42 C43 C48 C48 -178.7(3) . 6_565
C42 C43 C48 C48 -175.3(12) 6_565 6_565
C44 C43 C48 C47 -0.1(4) . 6_565
C44 C43 C48 C47 -179.2(4) 6_565 6_565
C48 C43 C48 C47 0.3(3) 6_565 6_565
C42 C43 C48 C47 -178.4(3) . 6_565
C42 C43 C48 C47 -175.0(10) 6_565 6_565
C37 N3 C49 C45 10(2) . 6_565
C44 N3 C49 C45 11(2) 6_565 6_565
Zn1 N3 C49 C45 -167(2) . 6_565
C37 N3 C49 C44 -1.3(5) . 6_565
Zn1 N3 C49 C44 -178.6(3) . 6_565
C37 N3 C49 C48 -2.0(6) . .
C44 N3 C49 C48 -0.7(3) 6_565 .
Zn1 N3 C49 C48 -179.3(3) . .
C44 C48 C49 C45 -174.2(7) 6_565 6_565
C47 C48 C49 C45 4.8(6) . 6_565
C43 C48 C49 C45 -176.5(6) . 6_565
C46 C48 C49 C45 3.4(5) 6_565 6_565
C48 C48 C49 C45 176.5(13) 6_565 6_565
C47 C48 C49 C45 6.0(7) 6_565 6_565
C45 C48 C49 C44 174.2(7) 6_565 6_565
C47 C48 C49 C44 179.0(6) . 6_565
C43 C48 C49 C44 -2.3(4) . 6_565
C46 C48 C49 C44 177.6(5) 6_565 6_565
C48 C48 C49 C44 -9.3(13) 6_565 6_565
C47 C48 C49 C44 -179.8(7) 6_565 6_565
C44 C48 C49 N3 1.1(5) 6_565 .
C45 C48 C49 N3 175.3(7) 6_565 .
C47 C48 C49 N3 -180.0(4) . .
C43 C48 C49 N3 -1.3(6) . .
C46 C48 C49 N3 178.7(4) 6_565 .
C48 C48 C49 N3 -8.3(16) 6_565 .
C47 C48 C49 N3 -178.7(4) 6_565 .
