#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/42/1504285.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_1504285
loop_
_publ_author_name
'Maeda, Chihiro'
'Shinokubo, Hiroshi'
'Osuka, Atsuhiro'
_publ_section_title
;
 meso,meso'-Bis(5-azaindol-2-yl)-appended meso-meso-linked Zn(II)
 diporphyrin: a discrete fluorescent assembly.
;
_journal_issue                   22
_journal_name_full               'Organic letters'
_journal_page_first              5322
_journal_page_last               5325
_journal_paper_doi               10.1021/ol902294r
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C71 H80 N6 Zn, 4(C4 H8 O)'
_chemical_formula_sum            'C87 H112 N6 O4 Zn'
_chemical_formula_weight         1371.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 115.729(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5956(13)
_cell_length_b                   34.837(3)
_cell_length_c                   14.5206(11)
_cell_measurement_reflns_used    8569
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.22
_cell_volume                     7562.7(11)
_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      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0879
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38986
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  0.9813
_exptl_absorpt_correction_T_min  0.8946
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.375
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         13314
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0937
_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)+(0.1240P)²+21.9949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2320
_refine_ls_wR_factor_ref         0.2504
_reflns_number_gt                9442
_reflns_number_total             13314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol902294r_si_002.cif
_cod_data_source_block           90402c2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        7562.7(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1504285
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6217(3) 0.83125(14) 0.2201(4) 0.0205(11) Uani 1 1 d . . .
C2 C 0.6527(3) 0.79399(15) 0.2085(4) 0.0274(12) Uani 1 1 d . . .
H2 H 0.7107 0.7838 0.2478 0.033 Uiso 1 1 calc R . .
C3 C 0.5849(3) 0.77601(15) 0.1319(4) 0.0275(12) Uani 1 1 d . . .
H3 H 0.5862 0.7511 0.1062 0.033 Uiso 1 1 calc R . .
C4 C 0.5100(3) 0.80199(14) 0.0965(4) 0.0224(11) Uani 1 1 d . . .
C5 C 0.4239(3) 0.79330(15) 0.0203(4) 0.0239(11) Uani 1 1 d . . .
C6 C 0.3475(3) 0.81661(15) -0.0082(4) 0.0233(11) Uani 1 1 d . . .
C7 C 0.2611(3) 0.80849(15) -0.0929(4) 0.0253(12) Uani 1 1 d . . .
H7 H 0.2460 0.7867 -0.1366 0.030 Uiso 1 1 calc R . .
C8 C 0.2074(3) 0.83756(15) -0.0973(4) 0.0239(11) Uani 1 1 d . . .
H8 H 0.1462 0.8402 -0.1443 0.029 Uiso 1 1 calc R . .
C9 C 0.2593(3) 0.86429(15) -0.0174(4) 0.0220(11) Uani 1 1 d . . .
C10 C 0.2291(3) 0.89996(15) -0.0022(4) 0.0206(11) Uani 1 1 d . . .
C11 C 0.2818(3) 0.92833(14) 0.0643(4) 0.0200(11) Uani 1 1 d . . .
C12 C 0.2529(3) 0.96689(14) 0.0650(4) 0.0231(11) Uani 1 1 d . . .
H12 H 0.1939 0.9764 0.0270 0.028 Uiso 1 1 calc R . .
C13 C 0.3242(3) 0.98731(15) 0.1292(4) 0.0239(11) Uani 1 1 d . . .
H13 H 0.3253 1.0139 0.1439 0.029 Uiso 1 1 calc R . .
C14 C 0.3982(3) 0.96103(14) 0.1713(4) 0.0189(10) Uani 1 1 d . . .
C15 C 0.4858(3) 0.97168(14) 0.2395(4) 0.0196(11) Uani 1 1 d . . .
C16 C 0.5598(3) 0.94666(13) 0.2747(4) 0.0167(10) Uani 1 1 d . . .
C17 C 0.6480(3) 0.95682(15) 0.3489(4) 0.0229(11) Uani 1 1 d . . .
H17 H 0.6669 0.9813 0.3797 0.027 Uiso 1 1 calc R . .
C18 C 0.6989(3) 0.92489(15) 0.3666(4) 0.0256(12) Uani 1 1 d . . .
H18 H 0.7602 0.9226 0.4133 0.031 Uiso 1 1 calc R . .
C19 C 0.6431(3) 0.89514(14) 0.3017(4) 0.0192(10) Uani 1 1 d . . .
C20 C 0.6723(3) 0.85844(14) 0.2925(4) 0.0198(11) Uani 1 1 d . . .
C21 C 0.1337(3) 0.91082(14) -0.0675(4) 0.0222(11) Uani 1 1 d . . .
C22 C 0.0717(3) 0.90890(15) -0.0293(4) 0.0250(12) Uani 1 1 d . . .
H22 H 0.0886 0.8985 0.0371 0.030 Uiso 1 1 calc R . .
C23 C -0.0159(3) 0.92181(17) -0.0855(4) 0.0306(13) Uani 1 1 d . A .
C24 C -0.0378(3) 0.93623(16) -0.1831(4) 0.0305(13) Uani 1 1 d . . .
H24 H -0.0972 0.9449 -0.2230 0.037 Uiso 1 1 calc R . .
C25 C 0.0232(3) 0.93847(15) -0.2245(4) 0.0256(12) Uani 1 1 d . . .
C26 C 0.1093(3) 0.92535(15) -0.1658(4) 0.0240(11) Uani 1 1 d . . .
H26 H 0.1523 0.9262 -0.1926 0.029 Uiso 1 1 calc R . .
C27 C 0.5009(3) 1.01281(14) 0.2697(4) 0.0207(11) Uani 1 1 d . . .
C28 C 0.4653(3) 1.02993(14) 0.3290(4) 0.0221(11) Uani 1 1 d . . .
H28 H 0.4330 1.0147 0.3558 0.027 Uiso 1 1 calc R . .
C29 C 0.4756(3) 1.06917(15) 0.3507(4) 0.0224(11) Uani 1 1 d . . .
C30 C 0.5233(4) 1.09037(15) 0.3098(4) 0.0286(12) Uani 1 1 d . . .
H30 H 0.5315 1.1171 0.3245 0.034 Uiso 1 1 calc R . .
C31 C 0.5593(4) 1.07436(16) 0.2488(4) 0.0307(13) Uani 1 1 d . . .
C32 C 0.5485(3) 1.03516(15) 0.2303(4) 0.0297(13) Uani 1 1 d . . .
H32 H 0.5740 1.0233 0.1901 0.036 Uiso 1 1 calc R . .
C33 C 0.7659(3) 0.84724(14) 0.3665(4) 0.0234(11) Uani 1 1 d . . .
C34 C 0.7812(3) 0.83339(15) 0.4618(4) 0.0292(13) Uani 1 1 d . . .
H34 H 0.7326 0.8304 0.4791 0.035 Uiso 1 1 calc R . .
C35 C 0.8679(4) 0.82375(16) 0.5331(4) 0.0345(14) Uani 1 1 d . . .
C36 C 0.9368(4) 0.82900(17) 0.5061(5) 0.0369(14) Uani 1 1 d . . .
H36 H 0.9956 0.8222 0.5540 0.044 Uiso 1 1 calc R . .
C37 C 0.9247(4) 0.84383(18) 0.4118(5) 0.0370(14) Uani 1 1 d . . .
C38 C 0.8370(4) 0.85226(17) 0.3417(4) 0.0320(13) Uani 1 1 d . . .
H38 H 0.8260 0.8616 0.2758 0.038 Uiso 1 1 calc R . .
C39 C -0.0838(4) 0.9211(2) -0.0394(5) 0.052(2) Uani 1 1 d D . .
C40 C -0.054(2) 0.9005(8) 0.058(2) 0.029(5) Uani 0.463(17) 1 d PU A 1
H40A H -0.0206 0.8774 0.0562 0.043 Uiso 0.463(17) 1 calc PR A 1
H40B H -0.1060 0.8930 0.0690 0.043 Uiso 0.463(17) 1 calc PR A 1
H40C H -0.0150 0.9172 0.1141 0.043 Uiso 0.463(17) 1 calc PR A 1
C41 C -0.1602(10) 0.8928(7) -0.1105(11) 0.095(11) Uani 0.463(17) 1 d PD A 1
H41A H -0.1352 0.8670 -0.1063 0.143 Uiso 0.463(17) 1 calc PR A 1
H41B H -0.1847 0.9018 -0.1814 0.143 Uiso 0.463(17) 1 calc PR A 1
H41C H -0.2079 0.8920 -0.0880 0.143 Uiso 0.463(17) 1 calc PR A 1
C42 C -0.1328(13) 0.9535(6) -0.0586(18) 0.069(8) Uani 0.463(17) 1 d P A 1
H42A H -0.1751 0.9515 -0.0283 0.104 Uiso 0.463(17) 1 calc PR A 1
H42B H -0.1658 0.9571 -0.1327 0.104 Uiso 0.463(17) 1 calc PR A 1
H42C H -0.0931 0.9755 -0.0289 0.104 Uiso 0.463(17) 1 calc PR A 1
C40B C -0.0551(9) 0.9580(4) 0.0343(11) 0.064(5) Uani 0.537(17) 1 d PD A 2
H40D H -0.0610 0.9812 -0.0064 0.096 Uiso 0.537(17) 1 calc PR A 2
H40E H 0.0071 0.9552 0.0852 0.096 Uiso 0.537(17) 1 calc PR A 2
H40F H -0.0940 0.9601 0.0691 0.096 Uiso 0.537(17) 1 calc PR A 2
C41B C -0.1775(9) 0.9300(5) -0.1128(13) 0.054(4) Uani 0.537(17) 1 d P A 2
H41D H -0.1775 0.9494 -0.1615 0.081 Uiso 0.537(17) 1 calc PR A 2
H41E H -0.2102 0.9397 -0.0754 0.081 Uiso 0.537(17) 1 calc PR A 2
H41F H -0.2065 0.9066 -0.1498 0.081 Uiso 0.537(17) 1 calc PR A 2
C42B C -0.069(2) 0.8906(9) 0.030(3) 0.078(10) Uani 0.537(17) 1 d P A 2
H42D H -0.0041 0.8872 0.0706 0.117 Uiso 0.537(17) 1 calc PR A 2
H42E H -0.0943 0.8669 -0.0084 0.117 Uiso 0.537(17) 1 calc PR A 2
H42F H -0.0969 0.8963 0.0749 0.117 Uiso 0.537(17) 1 calc PR A 2
C43 C -0.0032(4) 0.95659(17) -0.3298(4) 0.0322(13) Uani 1 1 d . . .
C44 C -0.0849(5) 0.9386(3) -0.4094(5) 0.086(3) Uani 1 1 d . . .
H44A H -0.1331 0.9394 -0.3875 0.130 Uiso 1 1 calc R . .
H44B H -0.0722 0.9119 -0.4193 0.130 Uiso 1 1 calc R . .
H44C H -0.1034 0.9527 -0.4738 0.130 Uiso 1 1 calc R . .
C45 C -0.0221(7) 0.9994(2) -0.3222(6) 0.082(3) Uani 1 1 d . . .
H45A H 0.0313 1.0116 -0.2698 0.123 Uiso 1 1 calc R . .
H45B H -0.0721 1.0020 -0.3038 0.123 Uiso 1 1 calc R . .
H45C H -0.0375 1.0118 -0.3883 0.123 Uiso 1 1 calc R . .
C46 C 0.0722(5) 0.9559(3) -0.3628(6) 0.076(3) Uani 1 1 d . . .
H46A H 0.1254 0.9682 -0.3101 0.114 Uiso 1 1 calc R . .
H46B H 0.0536 0.9699 -0.4274 0.114 Uiso 1 1 calc R . .
H46C H 0.0862 0.9293 -0.3721 0.114 Uiso 1 1 calc R . .
C47 C 0.4368(4) 1.08737(16) 0.4191(4) 0.0307(13) Uani 1 1 d . . .
C48 C 0.4936(4) 1.07401(19) 0.5284(5) 0.0426(15) Uani 1 1 d . . .
H48A H 0.5556 1.0825 0.5503 0.064 Uiso 1 1 calc R . .
H48B H 0.4919 1.0459 0.5314 0.064 Uiso 1 1 calc R . .
H48C H 0.4701 1.0850 0.5739 0.064 Uiso 1 1 calc R . .
C49 C 0.3411(4) 1.0741(2) 0.3873(5) 0.056(2) Uani 1 1 d . . .
H49A H 0.3176 1.0860 0.4319 0.084 Uiso 1 1 calc R . .
H49B H 0.3399 1.0461 0.3931 0.084 Uiso 1 1 calc R . .
H49C H 0.3040 1.0818 0.3163 0.084 Uiso 1 1 calc R . .
C50 C 0.4406(5) 1.13128(18) 0.4189(6) 0.0519(18) Uani 1 1 d . . .
H50A H 0.5025 1.1396 0.4396 0.078 Uiso 1 1 calc R . .
H50B H 0.4190 1.1415 0.4670 0.078 Uiso 1 1 calc R . .
H50C H 0.4029 1.1409 0.3501 0.078 Uiso 1 1 calc R . .
C51 C 0.6104(4) 1.09939(17) 0.2035(6) 0.0443(16) Uani 1 1 d . . .
C52 C 0.6989(5) 1.1102(2) 0.2884(7) 0.069(2) Uani 1 1 d . . .
H52A H 0.6892 1.1236 0.3421 0.104 Uiso 1 1 calc R . .
H52B H 0.7311 1.1271 0.2618 0.104 Uiso 1 1 calc R . .
H52C H 0.7343 1.0870 0.3170 0.104 Uiso 1 1 calc R . .
C53 C 0.6243(7) 1.0785(2) 0.1201(8) 0.078(3) Uani 1 1 d . . .
H53A H 0.5661 1.0717 0.0647 0.117 Uiso 1 1 calc R . .
H53B H 0.6590 1.0550 0.1482 0.117 Uiso 1 1 calc R . .
H53C H 0.6569 1.0951 0.0934 0.117 Uiso 1 1 calc R . .
C54 C 0.5568(4) 1.13576(17) 0.1558(5) 0.0438(16) Uani 1 1 d . . .
H54A H 0.4990 1.1287 0.1002 0.066 Uiso 1 1 calc R . .
H54B H 0.5901 1.1518 0.1288 0.066 Uiso 1 1 calc R . .
H54C H 0.5468 1.1501 0.2080 0.066 Uiso 1 1 calc R . .
C55 C 0.8852(5) 0.8085(2) 0.6389(5) 0.0515(18) Uani 1 1 d . . .
C56 C 0.8065(6) 0.7934(3) 0.6464(6) 0.085(3) Uani 1 1 d . . .
H56A H 0.7774 0.7743 0.5925 0.128 Uiso 1 1 calc R . .
H56B H 0.7647 0.8144 0.6382 0.128 Uiso 1 1 calc R . .
H56C H 0.8244 0.7814 0.7134 0.128 Uiso 1 1 calc R . .
C57 C 0.9354(9) 0.8368(4) 0.7161(6) 0.140(6) Uani 1 1 d . . .
H57A H 0.9873 0.8452 0.7058 0.210 Uiso 1 1 calc R . .
H57B H 0.9559 0.8254 0.7842 0.210 Uiso 1 1 calc R . .
H57C H 0.8970 0.8589 0.7103 0.210 Uiso 1 1 calc R . .
C58 C 0.9519(9) 0.7732(4) 0.6641(10) 0.142(6) Uani 1 1 d . . .
H58A H 1.0070 0.7815 0.6608 0.213 Uiso 1 1 calc R . .
H58B H 0.9237 0.7527 0.6142 0.213 Uiso 1 1 calc R . .
H58C H 0.9661 0.7637 0.7330 0.213 Uiso 1 1 calc R . .
C59 C 1.0028(4) 0.8530(2) 0.3835(6) 0.0496(18) Uani 1 1 d . . .
C60 C 0.9979(5) 0.8952(2) 0.3489(7) 0.069(2) Uani 1 1 d . . .
H60A H 1.0033 0.9122 0.4049 0.103 Uiso 1 1 calc R . .
H60B H 0.9405 0.8997 0.2897 0.103 Uiso 1 1 calc R . .
H60C H 1.0468 0.9003 0.3299 0.103 Uiso 1 1 calc R . .
C61 C 1.0940(4) 0.8475(2) 0.4744(6) 0.0537(19) Uani 1 1 d . . .
H61A H 1.0987 0.8642 0.5307 0.081 Uiso 1 1 calc R . .
H61B H 1.1414 0.8539 0.4540 0.081 Uiso 1 1 calc R . .
H61C H 1.1005 0.8206 0.4970 0.081 Uiso 1 1 calc R . .
C62 C 0.9946(5) 0.8278(3) 0.2964(6) 0.070(2) Uani 1 1 d . . .
H62A H 0.9358 0.8316 0.2388 0.106 Uiso 1 1 calc R . .
H62B H 1.0010 0.8008 0.3182 0.106 Uiso 1 1 calc R . .
H62C H 1.0415 0.8343 0.2753 0.106 Uiso 1 1 calc R . .
C63 C 0.4161(3) 0.75779(15) -0.0388(4) 0.0238(11) Uani 1 1 d . . .
C64 C 0.4603(3) 0.74992(15) -0.0959(4) 0.0284(13) Uani 1 1 d . . .
H64 H 0.5016 0.7663 -0.1061 0.034 Uiso 1 1 calc R . .
C65 C 0.4337(3) 0.71282(14) -0.1379(4) 0.0217(11) Uani 1 1 d . . .
C66 C 0.3716(3) 0.69929(15) -0.1037(4) 0.0252(12) Uani 1 1 d . . .
C67 C 0.3316(4) 0.66365(15) -0.1351(4) 0.0301(13) Uani 1 1 d . . .
H67 H 0.2882 0.6542 -0.1145 0.036 Uiso 1 1 calc R . .
C68 C 0.3580(3) 0.64273(15) -0.1974(4) 0.0262(12) Uani 1 1 d . . .
H68 H 0.3309 0.6183 -0.2198 0.031 Uiso 1 1 calc R . .
C69 C 0.4558(3) 0.68928(14) -0.1996(4) 0.0246(12) Uani 1 1 d . . .
H69 H 0.4984 0.6981 -0.2223 0.029 Uiso 1 1 calc R . .
C70 C 0.3107(4) 0.72272(17) 0.0165(5) 0.0357(14) Uani 1 1 d . . .
H70A H 0.2619 0.7039 -0.0173 0.043 Uiso 1 1 calc R . .
H70B H 0.2832 0.7476 0.0200 0.043 Uiso 1 1 calc R . .
C71 C 0.3693(6) 0.7092(2) 0.1229(6) 0.071(3) Uani 1 1 d . . .
H71A H 0.3334 0.7064 0.1612 0.107 Uiso 1 1 calc R . .
H71B H 0.4170 0.7280 0.1573 0.107 Uiso 1 1 calc R . .
H71C H 0.3958 0.6844 0.1199 0.107 Uiso 1 1 calc R . .
Zn1 Zn 0.44671(3) 0.876070(15) 0.16073(4) 0.01731(18) Uani 1 1 d . . .
N1 N 0.5340(3) 0.83520(11) 0.1500(3) 0.0189(9) Uani 1 1 d . . .
N2 N 0.3445(3) 0.85053(11) 0.0353(3) 0.0209(9) Uani 1 1 d . . .
N3 N 0.3711(2) 0.92523(11) 0.1316(3) 0.0187(9) Uani 1 1 d . . .
N4 N 0.5583(2) 0.90905(11) 0.2472(3) 0.0179(9) Uani 1 1 d . . .
N5 N 0.3600(3) 0.72733(12) -0.0439(3) 0.0255(10) Uani 1 1 d . . .
N6 N 0.4193(3) 0.65416(11) -0.2292(3) 0.0183(9) Uani 1 1 d . . .
C1S C 0.1925(4) 0.9360(2) 0.2792(5) 0.0490(17) Uani 1 1 d . . .
H1S1 H 0.1317 0.9463 0.2597 0.059 Uiso 1 1 calc R . .
H1S2 H 0.1952 0.9246 0.2182 0.059 Uiso 1 1 calc R . .
C2S C 0.2595(5) 0.9657(2) 0.3234(5) 0.0545(18) Uani 1 1 d . . .
H2S1 H 0.2368 0.9907 0.2898 0.065 Uiso 1 1 calc R . .
H2S2 H 0.3146 0.9591 0.3165 0.065 Uiso 1 1 calc R . .
C3S C 0.2769(5) 0.9670(2) 0.4326(6) 0.061(2) Uani 1 1 d . . .
H3S1 H 0.3411 0.9715 0.4771 0.074 Uiso 1 1 calc R . .
H3S2 H 0.2414 0.9875 0.4447 0.074 Uiso 1 1 calc R . .
C4S C 0.2489(5) 0.9289(3) 0.4518(6) 0.074(3) Uani 1 1 d . . .
H4S1 H 0.3004 0.9151 0.5047 0.089 Uiso 1 1 calc R . .
H4S2 H 0.2018 0.9315 0.4760 0.089 Uiso 1 1 calc R . .
C5S C 0.0748(5) 0.7635(2) 0.0004(6) 0.063(2) Uani 1 1 d . . .
H5S1 H 0.0171 0.7496 -0.0281 0.076 Uiso 1 1 calc R . .
H5S2 H 0.0971 0.7651 -0.0526 0.076 Uiso 1 1 calc R . .
C6S C 0.0646(5) 0.8024(2) 0.0359(6) 0.059(2) Uani 1 1 d . . .
H6S1 H 0.0534 0.8218 -0.0181 0.070 Uiso 1 1 calc R . .
H6S2 H 0.0147 0.8030 0.0560 0.070 Uiso 1 1 calc R . .
C7S C 0.1514(6) 0.8093(2) 0.1254(6) 0.063(2) Uani 1 1 d . . .
H7S1 H 0.1960 0.8197 0.1037 0.076 Uiso 1 1 calc R . .
H7S2 H 0.1444 0.8276 0.1737 0.076 Uiso 1 1 calc R . .
C8S C 0.1780(5) 0.7711(2) 0.1720(6) 0.069(2) Uani 1 1 d . . .
H8S1 H 0.2440 0.7686 0.2050 0.083 Uiso 1 1 calc R . .
H8S2 H 0.1557 0.7668 0.2242 0.083 Uiso 1 1 calc R . .
C9S C 0.2239(5) 0.4444(3) 0.3345(7) 0.068(2) Uani 1 1 d . . .
H9S1 H 0.1615 0.4522 0.3162 0.082 Uiso 1 1 calc R . .
H9S2 H 0.2254 0.4298 0.2767 0.082 Uiso 1 1 calc R . .
C10S C 0.2833(5) 0.4786(2) 0.3586(6) 0.0564(19) Uani 1 1 d . . .
H10A H 0.2618 0.4994 0.3887 0.068 Uiso 1 1 calc R . .
H10B H 0.2872 0.4884 0.2966 0.068 Uiso 1 1 calc R . .
C11S C 0.3729(5) 0.4633(2) 0.4354(5) 0.0534(18) Uani 1 1 d . . .
H11A H 0.3987 0.4800 0.4964 0.064 Uiso 1 1 calc R . .
H11B H 0.4156 0.4615 0.4047 0.064 Uiso 1 1 calc R . .
C12S C 0.3515(5) 0.4236(2) 0.4632(7) 0.065(2) Uani 1 1 d . . .
H12A H 0.3738 0.4033 0.4323 0.078 Uiso 1 1 calc R . .
H12B H 0.3796 0.4201 0.5383 0.078 Uiso 1 1 calc R . .
C13S C 0.2375(7) 0.3201(3) 0.4645(9) 0.093(3) Uani 1 1 d . . .
H13A H 0.2393 0.3062 0.4059 0.112 Uiso 1 1 calc R . .
H13B H 0.2178 0.3467 0.4419 0.112 Uiso 1 1 calc R . .
C14S C 0.3213(6) 0.3212(3) 0.5415(9) 0.100(3) Uani 1 1 d . . .
H14A H 0.3314 0.3449 0.5827 0.120 Uiso 1 1 calc R . .
H14B H 0.3672 0.3192 0.5155 0.120 Uiso 1 1 calc R . .
C15S C 0.3206(7) 0.2841(4) 0.6053(13) 0.150(6) Uani 1 1 d . . .
H15A H 0.3367 0.2606 0.5787 0.180 Uiso 1 1 calc R . .
H15B H 0.3611 0.2870 0.6789 0.180 Uiso 1 1 calc R . .
C16S C 0.2281(8) 0.2839(4) 0.5870(9) 0.109(4) Uani 1 1 d . . .
H16A H 0.2213 0.2976 0.6430 0.131 Uiso 1 1 calc R . .
H16B H 0.2076 0.2571 0.5855 0.131 Uiso 1 1 calc R . .
O1 O 0.2159(3) 0.90871(14) 0.3594(5) 0.0615(14) Uani 1 1 d . . .
O2 O 0.1396(4) 0.74425(15) 0.0913(5) 0.0806(18) Uani 1 1 d . . .
O3 O 0.2574(4) 0.42191(17) 0.4236(5) 0.084(2) Uani 1 1 d . . .
O4 O 0.1742(5) 0.3024(2) 0.4908(7) 0.116(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'
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_3
N1 C1 C20 126.1(4) .
N1 C1 C2 108.8(4) .
C20 C1 C2 125.1(4) .
C3 C2 C1 107.8(4) .
C3 C2 H2 126.1 .
C1 C2 H2 126.1 .
C2 C3 C4 106.6(5) .
C2 C3 H3 126.7 .
C4 C3 H3 126.7 .
N1 C4 C5 125.4(4) .
N1 C4 C3 109.8(4) .
C5 C4 C3 124.7(5) .
C6 C5 C4 125.7(5) .
C6 C5 C63 118.1(4) .
C4 C5 C63 116.0(4) .
N2 C6 C5 125.3(5) .
N2 C6 C7 110.0(4) .
C5 C6 C7 124.6(5) .
C8 C7 C6 106.6(5) .
C8 C7 H7 126.7 .
C6 C7 H7 126.7 .
C7 C8 C9 107.3(4) .
C7 C8 H8 126.3 .
C9 C8 H8 126.3 .
N2 C9 C10 125.4(4) .
N2 C9 C8 109.5(4) .
C10 C9 C8 124.9(4) .
C9 C10 C11 125.6(4) .
C9 C10 C21 118.6(4) .
C11 C10 C21 115.6(4) .
N3 C11 C10 126.4(4) .
N3 C11 C12 109.3(4) .
C10 C11 C12 124.1(4) .
C13 C12 C11 107.7(4) .
C13 C12 H12 126.1 .
C11 C12 H12 126.1 .
C12 C13 C14 106.8(5) .
C12 C13 H13 126.6 .
C14 C13 H13 126.6 .
N3 C14 C15 126.0(4) .
N3 C14 C13 109.8(4) .
C15 C14 C13 124.2(5) .
C14 C15 C16 124.3(5) .
C14 C15 C27 116.9(4) .
C16 C15 C27 118.7(4) .
N4 C16 C15 125.8(4) .
N4 C16 C17 109.8(4) .
C15 C16 C17 124.4(4) .
C18 C17 C16 106.8(4) .
C18 C17 H17 126.6 .
C16 C17 H17 126.6 .
C17 C18 C19 107.2(4) .
C17 C18 H18 126.4 .
C19 C18 H18 126.4 .
N4 C19 C20 125.6(4) .
N4 C19 C18 109.4(4) .
C20 C19 C18 124.9(4) .
C1 C20 C19 125.1(4) .
C1 C20 C33 117.3(4) .
C19 C20 C33 117.6(4) .
C22 C21 C26 119.8(4) .
C22 C21 C10 120.4(4) .
C26 C21 C10 119.7(4) .
C21 C22 C23 121.5(5) .
C21 C22 H22 119.2 .
C23 C22 H22 119.2 .
C24 C23 C22 117.1(5) .
C24 C23 C39 122.0(5) .
C22 C23 C39 120.9(5) .
C25 C24 C23 123.0(5) .
C25 C24 H24 118.5 .
C23 C24 H24 118.5 .
C26 C25 C24 117.9(5) .
C26 C25 C43 121.4(5) .
C24 C25 C43 120.7(4) .
C25 C26 C21 120.7(5) .
C25 C26 H26 119.6 .
C21 C26 H26 119.6 .
C28 C27 C32 119.2(5) .
C28 C27 C15 122.6(4) .
C32 C27 C15 118.0(5) .
C27 C28 C29 121.5(5) .
C27 C28 H28 119.2 .
C29 C28 H28 119.2 .
C30 C29 C28 117.4(5) .
C30 C29 C47 122.2(5) .
C28 C29 C47 120.3(5) .
C31 C30 C29 122.9(5) .
C31 C30 H30 118.6 .
C29 C30 H30 118.6 .
C30 C31 C32 117.7(5) .
C30 C31 C51 120.9(5) .
C32 C31 C51 121.4(5) .
C31 C32 C27 121.2(5) .
C31 C32 H32 119.4 .
C27 C32 H32 119.4 .
C34 C33 C38 119.8(5) .
C34 C33 C20 119.3(5) .
C38 C33 C20 120.8(5) .
C33 C34 C35 120.5(5) .
C33 C34 H34 119.8 .
C35 C34 H34 119.8 .
C36 C35 C34 118.2(5) .
C36 C35 C55 121.1(5) .
C34 C35 C55 120.7(6) .
C35 C36 C37 123.2(5) .
C35 C36 H36 118.4 .
C37 C36 H36 118.4 .
C36 C37 C38 117.0(5) .
C36 C37 C59 123.7(5) .
C38 C37 C59 119.2(6) .
C33 C38 C37 121.2(5) .
C33 C38 H38 119.4 .
C37 C38 H38 119.4 .
C42 C39 C42B 133.2(15) .
C42 C39 C40 122.1(15) .
C42B C39 C40 20.3(18) .
C42 C39 C41B 47.8(11) .
C42B C39 C41B 118.3(15) .
C40 C39 C41B 127.0(15) .
C42 C39 C23 112.8(8) .
C42B C39 C23 112.5(13) .
C40 C39 C23 114.9(14) .
C41B C39 C23 114.9(7) .
C42 C39 C41 98.4(15) .
C42B C39 C41 80.7(15) .
C40 C39 C41 99.3(12) .
C41B C39 C41 51.0(11) .
C23 C39 C41 104.8(7) .
C42 C39 C40B 56.4(12) .
C42B C39 C40B 102.7(15) .
C40 C39 C40B 82.6(11) .
C41B C39 C40B 103.1(10) .
C23 C39 C40B 102.5(6) .
C41 C39 C40B 148.7(10) .
C39 C40 H40A 109.5 .
C39 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
C39 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C39 C41 H41A 109.5 .
C39 C41 H41B 109.5 .
H41A C41 H41B 109.5 .
C39 C41 H41C 109.5 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
C39 C42 H42A 109.5 .
C39 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
C39 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
C39 C40B H40D 109.5 .
C39 C40B H40E 109.5 .
H40D C40B H40E 109.5 .
C39 C40B H40F 109.5 .
H40D C40B H40F 109.5 .
H40E C40B H40F 109.5 .
C39 C41B H41D 109.5 .
C39 C41B H41E 109.5 .
H41D C41B H41E 109.5 .
C39 C41B H41F 109.5 .
H41D C41B H41F 109.5 .
H41E C41B H41F 109.5 .
C39 C42B H42D 109.5 .
C39 C42B H42E 109.5 .
H42D C42B H42E 109.5 .
C39 C42B H42F 109.5 .
H42D C42B H42F 109.5 .
H42E C42B H42F 109.5 .
C44 C43 C46 110.3(6) .
C44 C43 C25 111.8(5) .
C46 C43 C25 112.9(5) .
C44 C43 C45 108.6(7) .
C46 C43 C45 105.0(7) .
C25 C43 C45 107.9(5) .
C43 C44 H44A 109.5 .
C43 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C43 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C43 C45 H45A 109.5 .
C43 C45 H45B 109.5 .
H45A C45 H45B 109.5 .
C43 C45 H45C 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
C43 C46 H46A 109.5 .
C43 C46 H46B 109.5 .
H46A C46 H46B 109.5 .
C43 C46 H46C 109.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
C49 C47 C48 108.5(5) .
C49 C47 C50 110.0(5) .
C48 C47 C50 107.4(5) .
C49 C47 C29 110.8(5) .
C48 C47 C29 107.6(5) .
C50 C47 C29 112.4(5) .
C47 C48 H48A 109.5 .
C47 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
C47 C48 H48C 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
C47 C49 H49A 109.5 .
C47 C49 H49B 109.5 .
H49A C49 H49B 109.5 .
C47 C49 H49C 109.5 .
H49A C49 H49C 109.5 .
H49B C49 H49C 109.5 .
C47 C50 H50A 109.5 .
C47 C50 H50B 109.5 .
H50A C50 H50B 109.5 .
C47 C50 H50C 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
C52 C51 C53 110.1(7) .
C52 C51 C54 109.5(6) .
C53 C51 C54 107.3(6) .
C52 C51 C31 108.3(6) .
C53 C51 C31 111.7(5) .
C54 C51 C31 109.9(5) .
C51 C52 H52A 109.5 .
C51 C52 H52B 109.5 .
H52A C52 H52B 109.5 .
C51 C52 H52C 109.5 .
H52A C52 H52C 109.5 .
H52B C52 H52C 109.5 .
C51 C53 H53A 109.5 .
C51 C53 H53B 109.5 .
H53A C53 H53B 109.5 .
C51 C53 H53C 109.5 .
H53A C53 H53C 109.5 .
H53B C53 H53C 109.5 .
C51 C54 H54A 109.5 .
C51 C54 H54B 109.5 .
H54A C54 H54B 109.5 .
C51 C54 H54C 109.5 .
H54A C54 H54C 109.5 .
H54B C54 H54C 109.5 .
C57 C55 C56 114.9(9) .
C57 C55 C35 109.4(6) .
C56 C55 C35 114.6(5) .
C57 C55 C58 103.8(9) .
C56 C55 C58 105.2(8) .
C35 C55 C58 108.0(7) .
C55 C56 H56A 109.5 .
C55 C56 H56B 109.5 .
H56A C56 H56B 109.5 .
C55 C56 H56C 109.5 .
H56A C56 H56C 109.5 .
H56B C56 H56C 109.5 .
C55 C57 H57A 109.5 .
C55 C57 H57B 109.5 .
H57A C57 H57B 109.5 .
C55 C57 H57C 109.5 .
H57A C57 H57C 109.5 .
H57B C57 H57C 109.5 .
C55 C58 H58A 109.5 .
C55 C58 H58B 109.5 .
H58A C58 H58B 109.5 .
C55 C58 H58C 109.5 .
H58A C58 H58C 109.5 .
H58B C58 H58C 109.5 .
C62 C59 C61 110.3(6) .
C62 C59 C60 108.2(7) .
C61 C59 C60 107.2(6) .
C62 C59 C37 108.7(6) .
C61 C59 C37 111.9(6) .
C60 C59 C37 110.6(5) .
C59 C60 H60A 109.5 .
C59 C60 H60B 109.5 .
H60A C60 H60B 109.5 .
C59 C60 H60C 109.5 .
H60A C60 H60C 109.5 .
H60B C60 H60C 109.5 .
C59 C61 H61A 109.5 .
C59 C61 H61B 109.5 .
H61A C61 H61B 109.5 .
C59 C61 H61C 109.5 .
H61A C61 H61C 109.5 .
H61B C61 H61C 109.5 .
C59 C62 H62A 109.5 .
C59 C62 H62B 109.5 .
H62A C62 H62B 109.5 .
C59 C62 H62C 109.5 .
H62A C62 H62C 109.5 .
H62B C62 H62C 109.5 .
C64 C63 N5 109.9(4) .
C64 C63 C5 126.3(5) .
N5 C63 C5 123.8(5) .
C63 C64 C65 107.3(5) .
C63 C64 H64 126.3 .
C65 C64 H64 126.3 .
C69 C65 C66 118.3(5) .
C69 C65 C64 134.6(5) .
C66 C65 C64 107.2(4) .
N5 C66 C67 131.6(5) .
N5 C66 C65 108.1(4) .
C67 C66 C65 120.3(5) .
C68 C67 C66 116.5(5) .
C68 C67 H67 121.7 .
C66 C67 H67 121.7 .
N6 C68 C67 125.0(5) .
N6 C68 H68 117.5 .
C67 C68 H68 117.5 .
N6 C69 C65 122.4(5) .
N6 C69 H69 118.8 .
C65 C69 H69 118.8 .
N5 C70 C71 112.1(5) .
N5 C70 H70A 109.2 .
C71 C70 H70A 109.2 .
N5 C70 H70B 109.2 .
C71 C70 H70B 109.2 .
H70A C70 H70B 107.9 .
C70 C71 H71A 109.5 .
C70 C71 H71B 109.5 .
H71A C71 H71B 109.5 .
C70 C71 H71C 109.5 .
H71A C71 H71C 109.5 .
H71B C71 H71C 109.5 .
N3 Zn1 N2 89.04(15) .
N3 Zn1 N4 88.17(15) .
N2 Zn1 N4 160.63(16) .
N3 Zn1 N1 159.33(16) .
N2 Zn1 N1 88.36(15) .
N4 Zn1 N1 87.52(15) .
N3 Zn1 N6 104.88(15) 4_576
N2 Zn1 N6 95.01(16) 4_576
N4 Zn1 N6 104.24(15) 4_576
N1 Zn1 N6 95.78(15) 4_576
C4 N1 C1 107.0(4) .
C4 N1 Zn1 125.9(3) .
C1 N1 Zn1 124.1(3) .
C6 N2 C9 106.5(4) .
C6 N2 Zn1 127.1(3) .
C9 N2 Zn1 126.4(3) .
C14 N3 C11 106.4(4) .
C14 N3 Zn1 127.9(3) .
C11 N3 Zn1 125.6(3) .
C16 N4 C19 106.6(4) .
C16 N4 Zn1 127.3(3) .
C19 N4 Zn1 125.2(3) .
C66 N5 C63 107.5(4) .
C66 N5 C70 125.2(4) .
C63 N5 C70 126.4(4) .
C68 N6 C69 117.5(4) .
C68 N6 Zn1 123.5(3) 4_575
C69 N6 Zn1 118.4(3) 4_575
O1 C1S C2S 103.3(6) .
O1 C1S H1S1 111.1 .
C2S C1S H1S1 111.1 .
O1 C1S H1S2 111.1 .
C2S C1S H1S2 111.1 .
H1S1 C1S H1S2 109.1 .
C1S C2S C3S 104.6(6) .
C1S C2S H2S1 110.8 .
C3S C2S H2S1 110.8 .
C1S C2S H2S2 110.8 .
C3S C2S H2S2 110.8 .
H2S1 C2S H2S2 108.9 .
C4S C3S C2S 104.1(6) .
C4S C3S H3S1 110.9 .
C2S C3S H3S1 110.9 .
C4S C3S H3S2 110.9 .
C2S C3S H3S2 110.9 .
H3S1 C3S H3S2 109.0 .
O1 C4S C3S 107.1(6) .
O1 C4S H4S1 110.3 .
C3S C4S H4S1 110.3 .
O1 C4S H4S2 110.3 .
C3S C4S H4S2 110.3 .
H4S1 C4S H4S2 108.5 .
O2 C5S C6S 104.8(6) .
O2 C5S H5S1 110.8 .
C6S C5S H5S1 110.8 .
O2 C5S H5S2 110.8 .
C6S C5S H5S2 110.8 .
H5S1 C5S H5S2 108.9 .
C7S C6S C5S 103.9(6) .
C7S C6S H6S1 111.0 .
C5S C6S H6S1 111.0 .
C7S C6S H6S2 111.0 .
C5S C6S H6S2 111.0 .
H6S1 C6S H6S2 109.0 .
C8S C7S C6S 103.7(6) .
C8S C7S H7S1 111.0 .
C6S C7S H7S1 111.0 .
C8S C7S H7S2 111.0 .
C6S C7S H7S2 111.0 .
H7S1 C7S H7S2 109.0 .
O2 C8S C7S 106.2(6) .
O2 C8S H8S1 110.5 .
C7S C8S H8S1 110.5 .
O2 C8S H8S2 110.5 .
C7S C8S H8S2 110.5 .
H8S1 C8S H8S2 108.7 .
O3 C9S C10S 105.8(7) .
O3 C9S H9S1 110.6 .
C10S C9S H9S1 110.6 .
O3 C9S H9S2 110.6 .
C10S C9S H9S2 110.6 .
H9S1 C9S H9S2 108.7 .
C9S C10S C11S 103.3(6) .
C9S C10S H10A 111.1 .
C11S C10S H10A 111.1 .
C9S C10S H10B 111.1 .
C11S C10S H10B 111.1 .
H10A C10S H10B 109.1 .
C10S C11S C12S 104.3(6) .
C10S C11S H11A 110.9 .
C12S C11S H11A 110.9 .
C10S C11S H11B 110.9 .
C12S C11S H11B 110.9 .
H11A C11S H11B 108.9 .
O3 C12S C11S 105.8(6) .
O3 C12S H12A 110.6 .
C11S C12S H12A 110.6 .
O3 C12S H12B 110.6 .
C11S C12S H12B 110.6 .
H12A C12S H12B 108.7 .
C14S C13S O4 114.1(10) .
C14S C13S H13A 108.7 .
O4 C13S H13A 108.7 .
C14S C13S H13B 108.7 .
O4 C13S H13B 108.7 .
H13A C13S H13B 107.6 .
C13S C14S C15S 101.2(9) .
C13S C14S H14A 111.5 .
C15S C14S H14A 111.5 .
C13S C14S H14B 111.5 .
C15S C14S H14B 111.5 .
H14A C14S H14B 109.4 .
C16S C15S C14S 99.9(8) .
C16S C15S H15A 111.8 .
C14S C15S H15A 111.8 .
C16S C15S H15B 111.8 .
C14S C15S H15B 111.8 .
H15A C15S H15B 109.5 .
C15S C16S O4 109.9(10) .
C15S C16S H16A 109.7 .
O4 C16S H16A 109.7 .
C15S C16S H16B 109.7 .
O4 C16S H16B 109.7 .
H16A C16S H16B 108.2 .
C4S O1 C1S 107.7(6) .
C8S O2 C5S 109.7(6) .
C9S O3 C12S 106.1(6) .
C13S O4 C16S 103.7(8) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.374(6) .
C1 C20 1.393(7) .
C1 C2 1.433(7) .
C2 C3 1.344(7) .
C2 H2 0.9500 .
C3 C4 1.441(7) .
C3 H3 0.9500 .
C4 N1 1.354(6) .
C4 C5 1.408(7) .
C5 C6 1.408(7) .
C5 C63 1.479(7) .
C6 N2 1.351(6) .
C6 C7 1.455(7) .
C7 C8 1.333(7) .
C7 H7 0.9500 .
C8 C9 1.445(7) .
C8 H8 0.9500 .
C9 N2 1.369(6) .
C9 C10 1.393(7) .
C10 C11 1.393(7) .
C10 C21 1.499(6) .
C11 N3 1.380(6) .
C11 C12 1.428(7) .
C12 C13 1.348(7) .
C12 H12 0.9500 .
C13 C14 1.438(7) .
C13 H13 0.9500 .
C14 N3 1.365(6) .
C14 C15 1.408(7) .
C15 C16 1.409(7) .
C15 C27 1.488(7) .
C16 N4 1.367(6) .
C16 C17 1.434(7) .
C17 C18 1.353(7) .
C17 H17 0.9500 .
C18 C19 1.436(7) .
C18 H18 0.9500 .
C19 N4 1.369(6) .
C19 C20 1.395(7) .
C20 C33 1.507(7) .
C21 C22 1.366(7) .
C21 C26 1.399(7) .
C22 C23 1.398(7) .
C22 H22 0.9500 .
C23 C24 1.395(8) .
C23 C39 1.539(8) .
C24 C25 1.386(8) .
C24 H24 0.9500 .
C25 C26 1.385(7) .
C25 C43 1.532(7) .
C26 H26 0.9500 .
C27 C28 1.374(7) .
C27 C32 1.396(7) .
C28 C29 1.397(7) .
C28 H28 0.9500 .
C29 C30 1.389(7) .
C29 C47 1.537(7) .
C30 C31 1.383(8) .
C30 H30 0.9500 .
C31 C32 1.388(8) .
C31 C51 1.548(8) .
C32 H32 0.9500 .
C33 C34 1.381(7) .
C33 C38 1.386(8) .
C34 C35 1.400(7) .
C34 H34 0.9500 .
C35 C36 1.371(9) .
C35 C55 1.532(9) .
C36 C37 1.394(9) .
C36 H36 0.9500 .
C37 C38 1.398(7) .
C37 C59 1.554(9) .
C38 H38 0.9500 .
C39 C42 1.348(17) .
C39 C42B 1.41(3) .
C39 C40 1.47(3) .
C39 C41B 1.487(15) .
C39 C41 1.585(9) .
C39 C40B 1.606(9) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C40B H40D 0.9800 .
C40B H40E 0.9800 .
C40B H40F 0.9800 .
C41B H41D 0.9800 .
C41B H41E 0.9800 .
C41B H41F 0.9800 .
C42B H42D 0.9800 .
C42B H42E 0.9800 .
C42B H42F 0.9800 .
C43 C44 1.485(9) .
C43 C46 1.522(9) .
C43 C45 1.538(10) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C49 1.520(8) .
C47 C48 1.525(8) .
C47 C50 1.531(8) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C52 1.499(10) .
C51 C53 1.515(10) .
C51 C54 1.531(9) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 C57 1.454(12) .
C55 C56 1.454(11) .
C55 C58 1.585(12) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C62 1.498(10) .
C59 C61 1.529(9) .
C59 C60 1.542(10) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C64 1.353(7) .
C63 N5 1.393(7) .
C64 C65 1.415(7) .
C64 H64 0.9500 .
C65 C69 1.378(7) .
C65 C66 1.405(7) .
C66 N5 1.375(7) .
C66 C67 1.388(7) .
C67 C68 1.373(8) .
C67 H67 0.9500 .
C68 N6 1.347(7) .
C68 H68 0.9500 .
C69 N6 1.350(6) .
C69 H69 0.9500 .
C70 N5 1.445(7) .
C70 C71 1.500(9) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
Zn1 N3 2.056(4) .
Zn1 N2 2.074(4) .
Zn1 N4 2.075(4) .
Zn1 N1 2.085(4) .
Zn1 N6 2.122(4) 4_576
N6 Zn1 2.122(4) 4_575
C1S O1 1.421(8) .
C1S C2S 1.447(10) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
C2S C3S 1.483(10) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C3S C4S 1.473(12) .
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
C4S O1 1.399(10) .
C4S H4S1 0.9900 .
C4S H4S2 0.9900 .
C5S O2 1.453(9) .
C5S C6S 1.486(10) .
C5S H5S1 0.9900 .
C5S H5S2 0.9900 .
C6S C7S 1.482(10) .
C6S H6S1 0.9900 .
C6S H6S2 0.9900 .
C7S C8S 1.474(11) .
C7S H7S1 0.9900 .
C7S H7S2 0.9900 .
C8S O2 1.415(9) .
C8S H8S1 0.9900 .
C8S H8S2 0.9900 .
C9S O3 1.403(10) .
C9S C10S 1.488(11) .
C9S H9S1 0.9900 .
C9S H9S2 0.9900 .
C10S C11S 1.515(10) .
C10S H10A 0.9900 .
C10S H10B 0.9900 .
C11S C12S 1.525(11) .
C11S H11A 0.9900 .
C11S H11B 0.9900 .
C12S O3 1.413(9) .
C12S H12A 0.9900 .
C12S H12B 0.9900 .
C13S C14S 1.354(13) .
C13S O4 1.408(11) .
C13S H13A 0.9900 .
C13S H13B 0.9900 .
C14S C15S 1.593(15) .
C14S H14A 0.9900 .
C14S H14B 0.9900 .
C15S C16S 1.440(14) .
C15S H15A 0.9900 .
C15S H15B 0.9900 .
C16S O4 1.442(12) .
C16S H16A 0.9900 .
C16S H16B 0.9900 .
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
N1 C1 C2 C3 0.6(6) . .
C20 C1 C2 C3 179.3(5) . .
C1 C2 C3 C4 -1.2(6) . .
C2 C3 C4 N1 1.4(6) . .
C2 C3 C4 C5 -176.3(5) . .
N1 C4 C5 C6 -4.2(9) . .
C3 C4 C5 C6 173.1(5) . .
N1 C4 C5 C63 171.2(5) . .
C3 C4 C5 C63 -11.6(8) . .
C4 C5 C6 N2 -2.0(9) . .
C63 C5 C6 N2 -177.3(5) . .
C4 C5 C6 C7 174.5(5) . .
C63 C5 C6 C7 -0.8(8) . .
N2 C6 C7 C8 -1.1(6) . .
C5 C6 C7 C8 -178.1(5) . .
C6 C7 C8 C9 1.0(6) . .
C7 C8 C9 N2 -0.6(6) . .
C7 C8 C9 C10 174.5(5) . .
N2 C9 C10 C11 4.3(8) . .
C8 C9 C10 C11 -170.0(5) . .
N2 C9 C10 C21 179.3(5) . .
C8 C9 C10 C21 5.0(8) . .
C9 C10 C11 N3 -4.9(8) . .
C21 C10 C11 N3 180.0(4) . .
C9 C10 C11 C12 168.3(5) . .
C21 C10 C11 C12 -6.9(7) . .
N3 C11 C12 C13 2.0(6) . .
C10 C11 C12 C13 -172.2(5) . .
C11 C12 C13 C14 -1.4(6) . .
C12 C13 C14 N3 0.4(6) . .
C12 C13 C14 C15 177.8(5) . .
N3 C14 C15 C16 2.0(8) . .
C13 C14 C15 C16 -174.9(5) . .
N3 C14 C15 C27 177.6(4) . .
C13 C14 C15 C27 0.7(7) . .
C14 C15 C16 N4 1.2(8) . .
C27 C15 C16 N4 -174.3(4) . .
C14 C15 C16 C17 -176.0(5) . .
C27 C15 C16 C17 8.5(7) . .
N4 C16 C17 C18 -0.8(6) . .
C15 C16 C17 C18 176.8(5) . .
C16 C17 C18 C19 1.4(6) . .
C17 C18 C19 N4 -1.5(6) . .
C17 C18 C19 C20 175.6(5) . .
N1 C1 C20 C19 -3.7(8) . .
C2 C1 C20 C19 177.9(5) . .
N1 C1 C20 C33 176.3(5) . .
C2 C1 C20 C33 -2.1(8) . .
N4 C19 C20 C1 5.7(8) . .
C18 C19 C20 C1 -170.9(5) . .
N4 C19 C20 C33 -174.3(5) . .
C18 C19 C20 C33 9.1(7) . .
C9 C10 C21 C22 102.5(6) . .
C11 C10 C21 C22 -82.0(6) . .
C9 C10 C21 C26 -81.6(6) . .
C11 C10 C21 C26 93.9(6) . .
C26 C21 C22 C23 -1.2(8) . .
C10 C21 C22 C23 174.7(5) . .
C21 C22 C23 C24 1.0(8) . .
C21 C22 C23 C39 -177.2(5) . .
C22 C23 C24 C25 -0.7(9) . .
C39 C23 C24 C25 177.4(6) . .
C23 C24 C25 C26 0.6(8) . .
C23 C24 C25 C43 -176.6(5) . .
C24 C25 C26 C21 -0.8(8) . .
C43 C25 C26 C21 176.4(5) . .
C22 C21 C26 C25 1.1(8) . .
C10 C21 C26 C25 -174.8(5) . .
C14 C15 C27 C28 67.9(6) . .
C16 C15 C27 C28 -116.2(5) . .
C14 C15 C27 C32 -107.9(5) . .
C16 C15 C27 C32 68.0(6) . .
C32 C27 C28 C29 0.0(7) . .
C15 C27 C28 C29 -175.7(5) . .
C27 C28 C29 C30 0.1(7) . .
C27 C28 C29 C47 -178.7(5) . .
C28 C29 C30 C31 0.7(8) . .
C47 C29 C30 C31 179.5(5) . .
C29 C30 C31 C32 -1.6(8) . .
C29 C30 C31 C51 178.9(5) . .
C30 C31 C32 C27 1.7(8) . .
C51 C31 C32 C27 -178.8(5) . .
C28 C27 C32 C31 -1.0(8) . .
C15 C27 C32 C31 175.0(5) . .
C1 C20 C33 C34 -96.1(6) . .
C19 C20 C33 C34 83.9(6) . .
C1 C20 C33 C38 86.8(6) . .
C19 C20 C33 C38 -93.2(6) . .
C38 C33 C34 C35 -1.1(8) . .
C20 C33 C34 C35 -178.3(5) . .
C33 C34 C35 C36 1.0(8) . .
C33 C34 C35 C55 179.9(5) . .
C34 C35 C36 C37 0.7(9) . .
C55 C35 C36 C37 -178.1(6) . .
C35 C36 C37 C38 -2.2(9) . .
C35 C36 C37 C59 174.8(6) . .
C34 C33 C38 C37 -0.5(8) . .
C20 C33 C38 C37 176.6(5) . .
C36 C37 C38 C33 2.1(8) . .
C59 C37 C38 C33 -175.1(5) . .
C24 C23 C39 C42 -41.6(15) . .
C22 C23 C39 C42 136.5(14) . .
C24 C23 C39 C42B 150.2(16) . .
C22 C23 C39 C42B -31.7(17) . .
C24 C23 C39 C40 172.3(11) . .
C22 C23 C39 C40 -9.6(13) . .
C24 C23 C39 C41B 10.9(12) . .
C22 C23 C39 C41B -171.0(9) . .
C24 C23 C39 C41 64.4(11) . .
C22 C23 C39 C41 -117.6(11) . .
C24 C23 C39 C40B -100.1(8) . .
C22 C23 C39 C40B 77.9(9) . .
C26 C25 C43 C44 128.7(7) . .
C24 C25 C43 C44 -54.1(8) . .
C26 C25 C43 C46 3.6(8) . .
C24 C25 C43 C46 -179.2(6) . .
C26 C25 C43 C45 -112.0(7) . .
C24 C25 C43 C45 65.2(7) . .
C30 C29 C47 C49 134.6(6) . .
C28 C29 C47 C49 -46.6(7) . .
C30 C29 C47 C48 -107.0(6) . .
C28 C29 C47 C48 71.8(6) . .
C30 C29 C47 C50 11.1(8) . .
C28 C29 C47 C50 -170.1(5) . .
C30 C31 C51 C52 72.2(7) . .
C32 C31 C51 C52 -107.2(7) . .
C30 C31 C51 C53 -166.3(6) . .
C32 C31 C51 C53 14.2(9) . .
C30 C31 C51 C54 -47.4(8) . .
C32 C31 C51 C54 133.1(6) . .
C36 C35 C55 C57 67.3(10) . .
C34 C35 C55 C57 -111.6(9) . .
C36 C35 C55 C56 -162.0(7) . .
C34 C35 C55 C56 19.2(10) . .
C36 C35 C55 C58 -45.1(9) . .
C34 C35 C55 C58 136.1(8) . .
C36 C37 C59 C62 116.7(7) . .
C38 C37 C59 C62 -66.3(8) . .
C36 C37 C59 C61 -5.3(9) . .
C38 C37 C59 C61 171.7(6) . .
C36 C37 C59 C60 -124.7(7) . .
C38 C37 C59 C60 52.3(8) . .
C6 C5 C63 C64 116.4(6) . .
C4 C5 C63 C64 -59.3(7) . .
C6 C5 C63 N5 -62.8(7) . .
C4 C5 C63 N5 121.4(5) . .
N5 C63 C64 C65 -1.3(6) . .
C5 C63 C64 C65 179.3(5) . .
C63 C64 C65 C69 -178.8(6) . .
C63 C64 C65 C66 0.4(6) . .
C69 C65 C66 N5 -180.0(4) . .
C64 C65 C66 N5 0.6(6) . .
C69 C65 C66 C67 -2.4(7) . .
C64 C65 C66 C67 178.3(5) . .
N5 C66 C67 C68 178.7(5) . .
C65 C66 C67 C68 1.8(8) . .
C66 C67 C68 N6 0.3(8) . .
C66 C65 C69 N6 0.8(8) . .
C64 C65 C69 N6 -180.0(5) . .
C5 C4 N1 C1 176.7(5) . .
C3 C4 N1 C1 -1.0(6) . .
C5 C4 N1 Zn1 15.9(7) . .
C3 C4 N1 Zn1 -161.7(3) . .
C20 C1 N1 C4 -178.4(5) . .
C2 C1 N1 C4 0.2(6) . .
C20 C1 N1 Zn1 -17.2(7) . .
C2 C1 N1 Zn1 161.4(3) . .
N3 Zn1 N1 C4 -99.0(6) . .
N2 Zn1 N1 C4 -16.1(4) . .
N4 Zn1 N1 C4 -177.1(4) . .
N6 Zn1 N1 C4 78.8(4) 4_576 .
N3 Zn1 N1 C1 103.4(5) . .
N2 Zn1 N1 C1 -173.7(4) . .
N4 Zn1 N1 C1 25.2(4) . .
N6 Zn1 N1 C1 -78.9(4) 4_576 .
C5 C6 N2 C9 177.7(5) . .
C7 C6 N2 C9 0.7(6) . .
C5 C6 N2 Zn1 -4.5(7) . .
C7 C6 N2 Zn1 178.6(3) . .
C10 C9 N2 C6 -175.1(5) . .
C8 C9 N2 C6 -0.1(6) . .
C10 C9 N2 Zn1 7.0(7) . .
C8 C9 N2 Zn1 -178.0(3) . .
N3 Zn1 N2 C6 170.3(4) . .
N4 Zn1 N2 C6 88.5(6) . .
N1 Zn1 N2 C6 10.8(4) . .
N6 Zn1 N2 C6 -84.9(4) 4_576 .
N3 Zn1 N2 C9 -12.3(4) . .
N4 Zn1 N2 C9 -94.0(6) . .
N1 Zn1 N2 C9 -171.8(4) . .
N6 Zn1 N2 C9 92.6(4) 4_576 .
C15 C14 N3 C11 -176.5(4) . .
C13 C14 N3 C11 0.8(5) . .
C15 C14 N3 Zn1 1.7(7) . .
C13 C14 N3 Zn1 179.0(3) . .
C10 C11 N3 C14 172.3(5) . .
C12 C11 N3 C14 -1.7(5) . .
C10 C11 N3 Zn1 -6.0(7) . .
C12 C11 N3 Zn1 -180.0(3) . .
N2 Zn1 N3 C14 -166.2(4) . .
N4 Zn1 N3 C14 -5.4(4) . .
N1 Zn1 N3 C14 -83.4(6) . .
N6 Zn1 N3 C14 98.8(4) 4_576 .
N2 Zn1 N3 C11 11.7(4) . .
N4 Zn1 N3 C11 172.5(4) . .
N1 Zn1 N3 C11 94.5(6) . .
N6 Zn1 N3 C11 -83.2(4) 4_576 .
C15 C16 N4 C19 -177.7(4) . .
C17 C16 N4 C19 -0.1(5) . .
C15 C16 N4 Zn1 -7.8(7) . .
C17 C16 N4 Zn1 169.8(3) . .
C20 C19 N4 C16 -176.1(5) . .
C18 C19 N4 C16 1.0(5) . .
C20 C19 N4 Zn1 13.7(7) . .
C18 C19 N4 Zn1 -169.2(3) . .
N3 Zn1 N4 C16 8.2(4) . .
N2 Zn1 N4 C16 90.1(6) . .
N1 Zn1 N4 C16 168.0(4) . .
N6 Zn1 N4 C16 -96.7(4) 4_576 .
N3 Zn1 N4 C19 176.4(4) . .
N2 Zn1 N4 C19 -101.7(6) . .
N1 Zn1 N4 C19 -23.8(4) . .
N6 Zn1 N4 C19 71.5(4) 4_576 .
C67 C66 N5 C63 -178.7(5) . .
C65 C66 N5 C63 -1.4(5) . .
C67 C66 N5 C70 11.4(9) . .
C65 C66 N5 C70 -171.4(5) . .
C64 C63 N5 C66 1.7(6) . .
C5 C63 N5 C66 -178.9(5) . .
C64 C63 N5 C70 171.5(5) . .
C5 C63 N5 C70 -9.1(8) . .
C71 C70 N5 C66 90.3(7) . .
C71 C70 N5 C63 -77.7(7) . .
C67 C68 N6 C69 -1.8(8) . .
C67 C68 N6 Zn1 -172.5(4) . 4_575
C65 C69 N6 C68 1.2(7) . .
C65 C69 N6 Zn1 172.3(4) . 4_575
O1 C1S C2S C3S -35.2(7) . .
C1S C2S C3S C4S 22.8(8) . .
C2S C3S C4S O1 -1.8(8) . .
O2 C5S C6S C7S 27.2(8) . .
C5S C6S C7S C8S -34.2(9) . .
C6S C7S C8S O2 28.7(9) . .
O3 C9S C10S C11S 30.6(7) . .
C9S C10S C11S C12S -10.6(7) . .
C10S C11S C12S O3 -12.4(8) . .
O4 C13S C14S C15S 28.5(13) . .
C13S C14S C15S C16S -32.4(14) . .
C14S C15S C16S O4 26.9(15) . .
C3S C4S O1 C1S -20.7(8) . .
C2S C1S O1 C4S 35.1(7) . .
C7S C8S O2 C5S -11.9(10) . .
C6S C5S O2 C8S -9.7(9) . .
C10S C9S O3 C12S -40.1(8) . .
C11S C12S O3 C9S 32.4(8) . .
C14S C13S O4 C16S -12.5(13) . .
C15S C16S O4 C13S -11.8(14) . .
