#------------------------------------------------------------------------------
#$Date: 2017-06-05 03:38:40 +0300 (Mon, 05 Jun 2017) $
#$Revision: 197466 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/25/4032512.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_4032512
loop_
_publ_author_name
'Schoepff, Laetitia'
'Kocher, Lucas'
'Durot, Stéphanie'
'Heitz, Valérie'
_publ_section_title
;
 Chemically Induced Breathing of Flexible Porphyrinic Covalent Cages.
;
_journal_issue                   11
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5845
_journal_page_last               5851
_journal_paper_doi               10.1021/acs.joc.7b00698
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C150.5 H146.5 Cl19.5 N34 O8 Zn2'
_chemical_formula_weight         3381.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                112.842(7)
_cell_angle_beta                 105.020(7)
_cell_angle_gamma                95.223(6)
_cell_formula_units_Z            1
_cell_length_a                   13.230(3)
_cell_length_b                   18.199(4)
_cell_length_c                   21.746(7)
_cell_measurement_reflns_used    9531
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.76
_cell_measurement_theta_min      2.22
_cell_volume                     4551(2)
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    Sir2011
_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 0.990
_diffrn_measured_fraction_theta_max 0.988
_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 with MicroMount'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            108822
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.227
_diffrn_reflns_theta_min         1.073
_diffrn_source                   'Rotating anode X-ray tube'
_diffrn_source_current           70
_diffrn_source_power             50
_diffrn_source_size              '0.3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       Block
_exptl_crystal_F_000             1743
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.315
_refine_diff_density_min         -1.782
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.389
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1216
_refine_ls_number_reflns         31818
_refine_ls_number_restraints     241
_refine_ls_restrained_S_all      2.527
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.1146
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3334
_refine_ls_wR_factor_ref         0.3505
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23284
_reflns_number_total             31818
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo7b00698_si_002.cif
_cod_data_source_block           Strg03
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4032512.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C150.50 H146.50 Cl19.50 N34 O8 Zn2'
_cod_database_code               4032512
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.793
_shelx_estimated_absorpt_t_max   0.888
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1827(3) 0.37659(17) 0.64931(17) 0.0278(6) Uani 1 1 d . . . . .
C2 C 0.1616(3) 0.39199(19) 0.71419(19) 0.0367(8) Uani 1 1 d . . . . .
H2 H 0.1278 0.3528 0.7254 0.044 Uiso 1 1 calc R U . . .
C3 C 0.1987(3) 0.4728(2) 0.75651(19) 0.0357(8) Uani 1 1 d . . . . .
H3 H 0.1956 0.5010 0.8028 0.043 Uiso 1 1 calc R U . . .
C4 C 0.2437(3) 0.50756(17) 0.71782(16) 0.0260(6) Uani 1 1 d . . . . .
C5 C 0.2917(3) 0.58961(16) 0.74342(16) 0.0255(6) Uani 1 1 d . . . . .
C6 C 0.2957(3) 0.64632(17) 0.81616(17) 0.0287(6) Uani 1 1 d . . . . .
C7 C 0.3557(4) 0.6400(2) 0.87476(19) 0.0435(9) Uani 1 1 d . . . . .
H7 H 0.3992 0.6006 0.8699 0.052 Uiso 1 1 calc R U . . .
C8 C 0.3535(4) 0.6908(2) 0.9415(2) 0.0467(10) Uani 1 1 d . . . . .
H8 H 0.3941 0.6848 0.9817 0.056 Uiso 1 1 calc R U . . .
C9 C 0.2925(3) 0.7501(2) 0.94970(19) 0.0369(8) Uani 1 1 d . . . . .
C10 C 0.2337(3) 0.7575(2) 0.8912(2) 0.0394(8) Uani 1 1 d . . . . .
H10 H 0.1917 0.7978 0.8962 0.047 Uiso 1 1 calc R U . . .
C11 C 0.2350(3) 0.7064(2) 0.82481(19) 0.0357(7) Uani 1 1 d . . . . .
H11 H 0.1941 0.7124 0.7847 0.043 Uiso 1 1 calc R U . . .
C12 C 0.2899(4) 0.8055(2) 1.0222(2) 0.0459(10) Uani 1 1 d . . . . .
H12A H 0.2239 0.8274 1.0173 0.055 Uiso 1 1 calc R U . . .
H12B H 0.2879 0.7734 1.0498 0.055 Uiso 1 1 calc R U . . .
C13 C 0.3858(3) 0.9524(2) 1.07294(18) 0.0394(8) Uani 1 1 d . . . . .
H13 H 0.3275 0.9753 1.0584 0.047 Uiso 1 1 calc R U . . .
C14 C 0.4905(3) 0.9918(2) 1.11154(18) 0.0401(9) Uani 1 1 d . . . . .
C15 C 0.5409(4) 1.0808(2) 1.1449(2) 0.0469(10) Uani 1 1 d . . . . .
H15A H 0.5649 1.1012 1.1968 0.056 Uiso 1 1 calc R U . . .
H15B H 0.6045 1.0890 1.1305 0.056 Uiso 1 1 calc R U . . .
C16 C 0.4670(4) 1.1277(3) 1.0598(2) 0.0508(11) Uani 1 1 d . . . . .
H16A H 0.4587 1.0718 1.0237 0.061 Uiso 1 1 calc R U . . .
H16B H 0.5357 1.1610 1.0662 0.061 Uiso 1 1 calc R U . . .
C17 C 0.3356(2) 0.62382(16) 0.70595(16) 0.0248(6) Uani 1 1 d . . . . .
C18 C 0.3926(3) 0.70676(17) 0.73474(17) 0.0286(6) Uani 1 1 d . . . . .
H18 H 0.4092 0.7466 0.7819 0.034 Uiso 1 1 calc R U . . .
C19 C 0.4180(3) 0.71757(17) 0.68255(17) 0.0280(6) Uani 1 1 d . . . . .
H19 H 0.4553 0.7668 0.6858 0.034 Uiso 1 1 calc R U . . .
C20 C 0.3782(2) 0.64051(16) 0.62024(16) 0.0229(5) Uani 1 1 d . . . . .
C21 C 0.3890(2) 0.62724(17) 0.55456(16) 0.0233(5) Uani 1 1 d . . . . .
C22 C 0.4275(3) 0.70057(17) 0.54572(16) 0.0257(6) Uani 1 1 d . . . . .
C23 C 0.3699(3) 0.7620(2) 0.5560(2) 0.0371(8) Uani 1 1 d . . . . .
H23 H 0.3053 0.7552 0.5666 0.044 Uiso 1 1 calc R U . . .
C24 C 0.4049(4) 0.8327(2) 0.5512(2) 0.0468(10) Uani 1 1 d . . . . .
H24 H 0.3634 0.8733 0.5565 0.056 Uiso 1 1 calc R U . . .
C25 C 0.5015(4) 0.8439(2) 0.53854(19) 0.0419(9) Uani 1 1 d . . . . .
C26 C 0.5582(3) 0.7813(2) 0.5260(2) 0.0384(8) Uani 1 1 d . . . . .
H26 H 0.6227 0.7880 0.5153 0.046 Uiso 1 1 calc R U . . .
C27 C 0.5206(3) 0.7098(2) 0.52899(19) 0.0307(6) Uani 1 1 d . . . . .
H27 H 0.5586 0.6670 0.5196 0.037 Uiso 1 1 calc R U . . .
C28 C 0.5445(6) 0.9248(3) 0.5420(2) 0.0657(17) Uani 1 1 d . . . . .
H28A H 0.4888 0.9577 0.5453 0.079 Uiso 1 1 calc R U . . .
H28B H 0.6069 0.9542 0.5853 0.079 Uiso 1 1 calc R U . . .
C29 C 0.5266(5) 0.8696(3) 0.4125(2) 0.0566(13) Uani 1 1 d . . . . .
H29 H 0.4619 0.8294 0.3914 0.068 Uiso 1 1 calc R U . . .
C30 C 0.5923(6) 0.8929(4) 0.3809(3) 0.0739(18) Uani 1 1 d . . . . .
C31 C 0.5822(7) 0.8600(5) 0.3040(3) 0.0821(19) Uani 1 1 d . . . . .
H31A H 0.6480 0.8834 0.2985 0.098 Uiso 1 1 calc R U . . .
H31B H 0.5735 0.7999 0.2840 0.098 Uiso 1 1 calc R U . . .
C32 C 0.5099(6) 0.9636(4) 0.2809(3) 0.0686(15) Uani 1 1 d . . . . .
H32A H 0.5320 0.9988 0.3321 0.082 Uiso 1 1 calc R U . . .
H32B H 0.5671 0.9769 0.2628 0.082 Uiso 1 1 calc R U . . .
C33 C 0.4124(6) 0.9780(4) 0.2462(3) 0.0743(19) Uani 1 1 d . . . . .
H33A H 0.3843 0.9354 0.1970 0.089 Uiso 1 1 calc R U . . .
H33B H 0.4273 1.0314 0.2445 0.089 Uiso 1 1 calc R U . . .
C34 C 0.2302(6) 0.9893(5) 0.2429(4) 0.086(2) Uani 1 1 d . . . . .
H34A H 0.1997 0.9436 0.1953 0.103 Uiso 1 1 calc R U . . .
H34B H 0.2414 1.0407 0.2376 0.103 Uiso 1 1 calc R U . . .
C35 C 0.3629(2) 0.55053(16) 0.49649(16) 0.0231(5) Uani 1 1 d . . . . .
C36 C 0.3718(3) 0.53728(18) 0.42856(17) 0.0289(6) Uani 1 1 d . . . . .
H36 H 0.4000 0.5775 0.4162 0.035 Uiso 1 1 calc R U . . .
C37 C 0.3325(3) 0.45669(19) 0.38543(17) 0.0289(6) Uani 1 1 d . . . . .
H37 H 0.3285 0.4294 0.3374 0.035 Uiso 1 1 calc R U . . .
C38 C 0.2982(2) 0.42098(17) 0.42734(16) 0.0239(5) Uani 1 1 d . . . . .
C39 C 0.2460(2) 0.33900(17) 0.40129(16) 0.0256(6) Uani 1 1 d . . . . .
C40 C 0.2191(3) 0.28541(18) 0.32485(17) 0.0286(6) Uani 1 1 d . . . . .
C41 C 0.2964(3) 0.2593(2) 0.29321(18) 0.0312(7) Uani 1 1 d . . . . .
H41 H 0.3702 0.2806 0.3196 0.037 Uiso 1 1 calc R U . . .
C42 C 0.2659(3) 0.2024(2) 0.22331(19) 0.0353(7) Uani 1 1 d . . . . .
H42 H 0.3193 0.1853 0.2023 0.042 Uiso 1 1 calc R U . . .
C43 C 0.1601(3) 0.1708(2) 0.18445(19) 0.0414(9) Uani 1 1 d . . . . .
C44 C 0.0821(3) 0.1995(3) 0.2146(2) 0.0502(11) Uani 1 1 d . . . . .
H44 H 0.0084 0.1799 0.1873 0.060 Uiso 1 1 calc R U . . .
C45 C 0.1116(3) 0.2559(2) 0.28379(19) 0.0432(9) Uani 1 1 d . . . . .
H45 H 0.0579 0.2750 0.3038 0.052 Uiso 1 1 calc R U . . .
C46 C 0.1305(4) 0.1063(3) 0.1098(2) 0.0559(13) Uani 1 1 d . . . . .
H46A H 0.1491 0.1312 0.0800 0.067 Uiso 1 1 calc R U . . .
H46B H 0.1725 0.0637 0.1088 0.067 Uiso 1 1 calc R U . . .
C47 C -0.0376(4) 0.0146(3) 0.0951(2) 0.0491(10) Uani 1 1 d . . . . .
H47 H -0.0089 -0.0114 0.1240 0.059 Uiso 1 1 calc R U . . .
C48 C -0.1424(4) 0.0051(3) 0.05919(19) 0.0455(10) Uani 1 1 d . . . . .
C49 C -0.2409(4) -0.0474(3) 0.0509(2) 0.0586(13) Uani 1 1 d . . . . .
H49A H -0.2271 -0.0693 0.0867 0.070 Uiso 1 1 calc R U . . .
H49B H -0.2974 -0.0156 0.0570 0.070 Uiso 1 1 calc R U . . .
C50 C -0.3762(4) -0.1640(3) -0.0363(2) 0.0505(11) Uani 1 1 d . . . . .
H50A H -0.3811 -0.1725 0.0052 0.061 Uiso 1 1 calc R U . . .
H50B H -0.3819 -0.2180 -0.0745 0.061 Uiso 1 1 calc R U . . .
C51 C 0.2117(2) 0.30334(16) 0.44056(16) 0.0256(6) Uani 1 1 d . . . . .
C52 C 0.1670(3) 0.21759(17) 0.41470(19) 0.0328(7) Uani 1 1 d . . . . .
H52 H 0.1565 0.1763 0.3690 0.039 Uiso 1 1 calc R U . . .
C53 C 0.1432(3) 0.20725(17) 0.4674(2) 0.0329(7) Uani 1 1 d . . . . .
H53 H 0.1124 0.1570 0.4657 0.040 Uiso 1 1 calc R U . . .
C54 C 0.1727(3) 0.28609(17) 0.52749(17) 0.0278(6) Uani 1 1 d . . . . .
C55 C 0.1545(3) 0.30101(17) 0.59099(18) 0.0289(6) Uani 1 1 d . . . . .
C56 C 0.0997(3) 0.22928(18) 0.59528(19) 0.0335(7) Uani 1 1 d . . . . .
C57 C -0.0099(4) 0.1992(3) 0.5619(3) 0.0562(13) Uani 1 1 d . . . . .
H57 H -0.0506 0.2281 0.5402 0.067 Uiso 1 1 calc R U . . .
C58 C -0.0608(4) 0.1279(3) 0.5598(3) 0.0580(13) Uani 1 1 d . . . . .
H58 H -0.1360 0.1086 0.5375 0.070 Uiso 1 1 calc R U . . .
C59 C -0.0015(4) 0.0851(2) 0.5902(2) 0.0511(11) Uani 1 1 d . . . . .
C60 C 0.1025(6) 0.1150(4) 0.6234(5) 0.109(3) Uani 1 1 d . . . . .
H60 H 0.1432 0.0862 0.6453 0.131 Uiso 1 1 calc R U . . .
C61 C 0.1533(5) 0.1875(3) 0.6269(4) 0.095(3) Uani 1 1 d . . . . .
H61 H 0.2276 0.2080 0.6523 0.114 Uiso 1 1 calc DR U . . .
C62 C -0.0545(5) 0.0034(3) 0.5816(3) 0.0666(16) Uani 1 1 d . . . . .
H62A H -0.1210 -0.0184 0.5406 0.080 Uiso 1 1 calc R U . . .
H62B H -0.0061 -0.0349 0.5712 0.080 Uiso 1 1 calc R U . . .
C63 C -0.1678(6) 0.0172(4) 0.6553(3) 0.0748(17) Uani 1 1 d . . . . .
H63 H -0.2278 0.0290 0.6286 0.090 Uiso 1 1 calc R U . . .
C64 C -0.1558(6) 0.0078(4) 0.7172(3) 0.0666(15) Uani 1 1 d . . . . .
N17 N 0.094(10) 0.487(7) 0.524(6) 0.0228(7) Uani 0.5 1 d . . P . .
N17' N -0.094(10) 0.513(7) 0.475(6) 0.0228(7) Uani 0.5 1 d . . P . .
C65 C 0.0470(6) 0.5213(5) 0.5792(3) 0.0333(14) Uani 0.5 1 d . . P A -1
H65A H 0.0947 0.5736 0.6158 0.050 Uiso 0.5 1 calc R U P A -1
H65B H 0.0406 0.4835 0.6014 0.050 Uiso 0.5 1 calc R U P A -1
C66 C 0.0167(5) 0.4055(3) 0.4696(4) 0.0318(14) Uani 0.5 1 d . . P A -1
H66A H 0.0457 0.3797 0.4305 0.048 Uiso 0.5 1 calc R U P A -1
H66B H 0.0102 0.3678 0.4918 0.048 Uiso 0.5 1 calc R U P A -1
C67 C 0.0990(5) 0.5363(4) 0.4866(4) 0.0325(14) Uani 0.5 1 d . . P A -1
H67A H 0.1259 0.5081 0.4470 0.049 Uiso 0.5 1 calc R U P A -1
H67B H 0.1498 0.5891 0.5184 0.049 Uiso 0.5 1 calc R U P A -1
C65' C -0.0124(5) 0.5520(4) 0.4576(4) 0.0316(13) Uani 0.5 1 d . . P A -1
H65C H -0.0091 0.6115 0.4775 0.038 Uiso 0.5 1 calc R U P A -1
H65D H -0.0324 0.5312 0.4058 0.038 Uiso 0.5 1 calc R U P A -1
C66' C -0.0635(5) 0.5361(4) 0.5504(3) 0.0309(13) Uani 0.5 1 d . . P A -1
H66C H -0.1174 0.5044 0.5600 0.037 Uiso 0.5 1 calc R U P A -1
H66D H -0.0634 0.5947 0.5751 0.037 Uiso 0.5 1 calc R U P A -1
C67' C -0.0932(5) 0.4208(3) 0.4407(4) 0.0304(13) Uani 0.5 1 d . . P A -1
H67C H -0.1477 0.3897 0.4503 0.036 Uiso 0.5 1 calc R U P A -1
H67D H -0.1122 0.4014 0.3891 0.036 Uiso 0.5 1 calc R U P A -1
N1 N 0.2330(2) 0.44808(14) 0.65271(14) 0.0244(5) Uani 1 1 d . . . . .
N2 N 0.3847(3) 0.87422(19) 1.06057(16) 0.0399(7) Uani 1 1 d . . . . .
N3 N 0.4797(4) 0.8635(2) 1.08866(19) 0.0483(9) Uani 1 1 d . . . . .
N4 N 0.5470(3) 0.9363(2) 1.12064(18) 0.0500(9) Uani 1 1 d . . . . .
N5 N 0.3302(2) 0.58433(14) 0.63644(13) 0.0238(5) Uani 1 1 d . . . . .
N6 N 0.5773(3) 0.9184(2) 0.48122(19) 0.0435(8) Uani 1 1 d . . . . .
N7 N 0.6649(4) 0.9707(3) 0.4912(3) 0.0638(12) Uani 1 1 d . . . . .
N8 N 0.6756(5) 0.9541(3) 0.4309(3) 0.0751(15) Uani 1 1 d . . . . .
N9 N 0.3195(2) 0.47853(14) 0.49474(13) 0.0225(5) Uani 1 1 d . . . . .
N10 N 0.0156(3) 0.0684(2) 0.08104(16) 0.0436(8) Uani 1 1 d . . . . .
N11 N -0.0501(3) 0.0926(2) 0.03946(19) 0.0486(9) Uani 1 1 d . . . . .
N12 N -0.1480(3) 0.0539(2) 0.02508(19) 0.0498(9) Uani 1 1 d . . . . .
N13 N 0.2167(2) 0.34303(14) 0.50944(14) 0.0251(5) Uani 1 1 d . . . . .
N14 N -0.0809(4) 0.0063(3) 0.6429(2) 0.0601(11) Uani 1 1 d . . . . .
N15 N -0.0185(4) -0.0124(3) 0.6902(2) 0.0643(12) Uani 1 1 d . . . . .
N16 N -0.0613(4) -0.0061(3) 0.7394(3) 0.0662(12) Uani 1 1 d . . . . .
O1 O 0.4675(3) 1.12561(16) 1.12475(14) 0.0456(7) Uani 1 1 d . . . . .
O2 O 0.4949(4) 0.8801(3) 0.2686(2) 0.0750(12) Uani 1 1 d . . . . .
O3 O 0.3313(4) 0.9781(3) 0.2794(2) 0.0711(11) Uani 1 1 d . . . . .
O4 O -0.2748(3) -0.11288(19) -0.01852(15) 0.0514(8) Uani 1 1 d . . . . .
Zn1 Zn 0.25267(3) 0.46684(2) 0.56764(2) 0.02038(11) Uani 1 1 d . . . . .
C1S C 0.1329(6) 0.8550(6) 0.6742(4) 0.043(2) Uani 0.5 1 d D . P B 1
H1S H 0.0594 0.8649 0.6587 0.052 Uiso 0.5 1 calc R U P B 1
Cl1S Cl 0.1273(2) 0.74818(15) 0.62957(18) 0.0614(7) Uani 0.5 1 d D . P B 1
Cl2S Cl 0.2187(3) 0.90885(16) 0.6492(3) 0.0832(12) Uani 0.5 1 d D . P B 1
Cl3S Cl 0.1724(3) 0.8870(2) 0.76440(14) 0.0785(9) Uani 0.5 1 d D . P B 1
C1S' C 0.1411(7) 0.8861(5) 0.6827(3) 0.043(2) Uani 0.5 1 d D . P C 2
H1S' H 0.0659 0.8903 0.6817 0.052 Uiso 0.5 1 d R U P C 2
Cl1' Cl 0.1571(2) 0.78513(17) 0.6692(2) 0.0666(8) Uani 0.5 1 d D . P C 2
Cl2' Cl 0.1661(4) 0.9035(3) 0.61366(19) 0.0767(11) Uani 0.5 1 d D . P C 2
Cl3' Cl 0.2289(2) 0.95734(17) 0.76278(13) 0.0687(7) Uani 0.5 1 d D . P C 2
C1T C 0.1195(11) 0.5519(7) 0.2912(6) 0.066(3) Uani 0.5 1 d . . P D 1
H1T H 0.1937 0.5441 0.2924 0.079 Uiso 0.5 1 calc R U P D 1
Cl1T Cl 0.0550(5) 0.4449(4) 0.2801(3) 0.1122(16) Uani 0.5 1 d . . P D 1
Cl2T Cl 0.0794(7) 0.5544(7) 0.2188(4) 0.189(3) Uani 0.5 1 d . . P D 1
Cl3T Cl 0.1440(4) 0.6189(3) 0.3695(2) 0.1041(12) Uani 0.5 1 d . . P D 1
C1E C 0.2042(7) 0.3122(6) 0.0978(5) 0.065(2) Uani 0.5 1 d DG U P E 2
H1EA H 0.2451 0.3153 0.1436 0.078 Uiso 0.5 1 calc R U P E 2
H1EB H 0.2410 0.3542 0.0887 0.078 Uiso 0.5 1 calc R U P E 2
H1EC H 0.1982 0.2582 0.0607 0.078 Uiso 0.5 1 calc R U P E 2
C2E C 0.0915(6) 0.3264(6) 0.0983(4) 0.079(3) Uani 0.5 1 d DG U P E 2
H2EA H 0.0405 0.2763 0.0875 0.095 Uiso 0.5 1 calc R U P E 2
H2EB H 0.0609 0.3526 0.0676 0.095 Uiso 0.5 1 calc R U P E 2
C3E C 0.1323(6) 0.3857(5) 0.1774(3) 0.080(2) Uani 0.5 1 d DG U P E 2
H3E1 H 0.1725 0.3593 0.2051 0.097 Uiso 0.5 1 calc R U P E 2
H3E2 H 0.1810 0.4354 0.1852 0.097 Uiso 0.5 1 calc R U P E 2
C4E C 0.0356(7) 0.4088(6) 0.2015(4) 0.077(2) Uani 0.5 1 d DG U P E 2
H4E1 H -0.0028 0.3621 0.2051 0.093 Uiso 0.5 1 calc R U P E 2
H4E2 H -0.0146 0.4212 0.1661 0.093 Uiso 0.5 1 calc R U P E 2
C5E C 0.0721(10) 0.4837(8) 0.2734(5) 0.097(5) Uani 0.5 1 d DG U P E 2
H5E1 H 0.0311 0.4758 0.3028 0.146 Uiso 0.5 1 calc R U P E 2
H5E2 H 0.0600 0.5326 0.2665 0.146 Uiso 0.5 1 calc R U P E 2
H5E3 H 0.1486 0.4903 0.2969 0.146 Uiso 0.5 1 calc R U P E 2
C1U C 0.5178(7) 0.5636(9) 0.2757(4) 0.143(5) Uani 1 1 d . . . . .
H1U H 0.5737 0.5348 0.2904 0.171 Uiso 1 1 calc R U . . .
Cl1U Cl 0.5313(2) 0.64932(16) 0.35086(13) 0.1145(7) Uani 1 1 d . . . . .
Cl2U Cl 0.3990(4) 0.4958(3) 0.24494(18) 0.1919(19) Uani 1 1 d . . . . .
Cl3U Cl 0.5486(3) 0.5853(3) 0.2146(2) 0.1847(17) Uani 1 1 d . . . . .
C1V C 0.2762(13) 0.7804(8) 0.2529(9) 0.038(3) Uani 0.25 1 d . U P F 1
H1V H 0.3358 0.8298 0.2746 0.045 Uiso 0.25 1 d R U P F 1
Cl1V Cl 0.3246(6) 0.6981(4) 0.2270(6) 0.108(3) Uani 0.25 1 d . . P F 1
Cl2V Cl 0.1667(5) 0.7693(4) 0.1628(3) 0.0698(15) Uani 0.25 1 d . . P F 1
Cl3V Cl 0.2126(8) 0.7851(4) 0.3071(4) 0.095(2) Uani 0.25 1 d . . P F 1
C1W C 0.347(3) 0.252(2) 0.8799(16) 0.142(6) Uani 0.25 1 d D U P G 2
H1WA H 0.4150 0.2328 0.8814 0.170 Uiso 0.25 1 calc R U P G 2
Cl1W Cl 0.2359(19) 0.1612(11) 0.8312(9) 0.168(7) Uani 0.25 1 d D U P G 2
Cl2W Cl 0.3331(10) 0.3057(6) 0.8240(4) 0.126(4) Uani 0.25 1 d D U P G 2
Cl3W Cl 0.3566(10) 0.3149(6) 0.9665(4) 0.123(3) Uani 0.25 1 d D U P G 2
C1W' C 0.137(3) 0.169(2) 0.8216(17) 0.121(5) Uani 0.25 1 d D U P H 1
H1WB H 0.1122 0.1087 0.7925 0.145 Uiso 0.25 1 calc R U P H 1
Cl1B Cl 0.0510(13) 0.2178(8) 0.7745(6) 0.160(5) Uani 0.25 1 d D U P H 1
Cl2B Cl 0.1004(7) 0.1920(5) 0.9009(4) 0.094(2) Uani 0.25 1 d D U P H 1
Cl3B Cl 0.2733(13) 0.1932(10) 0.8352(9) 0.140(4) Uani 0.25 1 d D U P H 1
C1M C 0.4972(12) 0.3092(10) 0.8810(7) 0.054(3) Uani 0.25 1 d D U P I 3
H1M1 H 0.5018 0.3050 0.9252 0.081 Uiso 0.25 1 calc R U P I 3
H1M2 H 0.5579 0.3507 0.8890 0.081 Uiso 0.25 1 calc R U P I 3
H1M3 H 0.4993 0.2563 0.8456 0.081 Uiso 0.25 1 calc R U P I 3
C2M C 0.3916(12) 0.3334(7) 0.8547(12) 0.080(4) Uani 0.25 1 d D U P I 3
H2M1 H 0.4012 0.3717 0.8334 0.096 Uiso 0.25 1 calc R U P I 3
H2M2 H 0.3607 0.3579 0.8930 0.096 Uiso 0.25 1 calc R U P I 3
C3M C 0.3229(13) 0.2491(10) 0.7991(7) 0.079(4) Uani 0.25 1 d D U P I 3
H3M1 H 0.2905 0.2518 0.7538 0.095 Uiso 0.25 1 calc DR U P I 3
H3M2 H 0.3683 0.2082 0.7914 0.095 Uiso 0.25 1 calc R U P I 3
C4M C 0.2344(16) 0.2240(9) 0.8255(13) 0.081(4) Uani 0.25 1 d D U P I 3
H4M1 H 0.1694 0.2429 0.8085 0.098 Uiso 0.25 1 calc R U P I 3
H4M2 H 0.2587 0.2500 0.8776 0.098 Uiso 0.25 1 calc R U P I 3
C5M C 0.208(2) 0.1305(9) 0.7982(12) 0.060(4) Uani 0.25 1 d D U P I 3
H5M1 H 0.2228 0.1050 0.7537 0.090 Uiso 0.25 1 calc R U P I 3
H5M2 H 0.1316 0.1120 0.7905 0.090 Uiso 0.25 1 calc R U P I 3
H5M3 H 0.2514 0.1149 0.8331 0.090 Uiso 0.25 1 calc R U P I 3
C1N C 0.2014(16) 0.5584(13) 0.9603(13) 0.085(5) Uani 0.25 1 d D U P J 4
H1N1 H 0.1243 0.5405 0.9351 0.128 Uiso 0.25 1 calc R U P J 4
H1N2 H 0.2317 0.6021 0.9503 0.128 Uiso 0.25 1 calc R U P J 4
H1N3 H 0.2138 0.5787 1.0111 0.128 Uiso 0.25 1 calc R U P J 4
C2N C 0.2558(18) 0.4859(13) 0.9359(12) 0.112(5) Uani 0.25 1 d D U P J 4
H2N1 H 0.2644 0.4743 0.8894 0.134 Uiso 0.25 1 calc R U P J 4
H2N2 H 0.2158 0.4359 0.9341 0.134 Uiso 0.25 1 calc R U P J 4
C3N C 0.3648(16) 0.5195(10) 0.9954(12) 0.111(5) Uani 0.25 1 d D U P J 4
H3N1 H 0.4077 0.5639 0.9913 0.133 Uiso 0.25 1 calc R U P J 4
H3N2 H 0.3534 0.5421 1.0418 0.133 Uiso 0.25 1 calc R U P J 4
C4N C 0.4246(16) 0.4497(14) 0.9890(14) 0.112(5) Uani 0.25 1 d D U P J 4
H4N1 H 0.5017 0.4726 1.0157 0.135 Uiso 0.25 1 calc R U P J 4
H4N2 H 0.4173 0.4170 0.9390 0.135 Uiso 0.25 1 calc R U P J 4
C5N C 0.378(2) 0.3948(14) 1.0183(14) 0.094(5) Uani 0.25 1 d D U P J 4
H5N1 H 0.3090 0.4071 1.0236 0.141 Uiso 0.25 1 calc R U P J 4
H5N2 H 0.4277 0.4051 1.0642 0.141 Uiso 0.25 1 calc R U P J 4
H5N3 H 0.3667 0.3374 0.9856 0.141 Uiso 0.25 1 calc R U P J 4
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'
Cl Cl 0.1484 0.1585 '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 C55 125.0(3) .
N1 C1 C2 109.6(3) .
C55 C1 C2 125.4(3) .
C3 C2 C1 107.4(3) .
C2 C3 C4 106.7(3) .
N1 C4 C5 125.4(3) .
N1 C4 C3 109.9(3) .
C5 C4 C3 124.7(3) .
C4 C5 C17 125.0(3) .
C4 C5 C6 118.0(3) .
C17 C5 C6 117.1(2) .
C7 C6 C11 118.7(3) .
C7 C6 C5 121.8(3) .
C11 C6 C5 119.5(3) .
C6 C7 C8 120.6(4) .
C9 C8 C7 120.4(4) .
C10 C9 C8 119.1(3) .
C10 C9 C12 120.3(4) .
C8 C9 C12 120.6(4) .
C9 C10 C11 120.5(4) .
C10 C11 C6 120.7(4) .
N2 C12 C9 111.5(3) .
N2 C13 C14 104.0(4) .
N4 C14 C13 108.7(4) .
N4 C14 C15 121.5(4) .
C13 C14 C15 129.7(4) .
O1 C15 C14 110.9(4) .
O1 C16 C50 108.8(4) 2_566
N5 C17 C5 126.1(2) .
N5 C17 C18 109.5(3) .
C5 C17 C18 124.5(3) .
C19 C18 C17 107.1(3) .
C18 C19 C20 107.5(3) .
N5 C20 C21 126.4(2) .
N5 C20 C19 108.9(3) .
C21 C20 C19 124.7(3) .
C20 C21 C35 124.9(3) .
C20 C21 C22 116.8(2) .
C35 C21 C22 118.3(3) .
C27 C22 C23 119.4(3) .
C27 C22 C21 121.5(3) .
C23 C22 C21 119.0(3) .
C24 C23 C22 121.1(4) .
C23 C24 C25 119.4(4) .
C24 C25 C26 119.8(3) .
C24 C25 C28 118.6(4) .
C26 C25 C28 121.6(5) .
C27 C26 C25 120.2(4) .
C26 C27 C22 120.0(3) .
N6 C28 C25 113.4(3) .
N6 C29 C30 102.2(5) .
N8 C30 C29 109.4(5) .
N8 C30 C31 121.4(6) .
C29 C30 C31 129.1(6) .
O2 C31 C30 109.6(6) .
C33 C32 O2 109.1(5) .
C32 C33 O3 113.8(5) .
O3 C34 C64 109.7(5) 2_566
N9 C35 C21 125.2(3) .
N9 C35 C36 109.9(2) .
C21 C35 C36 124.8(3) .
C37 C36 C35 107.4(3) .
C36 C37 C38 105.9(3) .
N9 C38 C39 125.0(3) .
N9 C38 C37 110.6(3) .
C39 C38 C37 124.4(3) .
C51 C39 C38 125.4(3) .
C51 C39 C40 115.7(3) .
C38 C39 C40 118.8(3) .
C45 C40 C41 118.3(3) .
C45 C40 C39 118.6(3) .
C41 C40 C39 122.9(3) .
C42 C41 C40 120.4(3) .
C43 C42 C41 120.8(3) .
C42 C43 C44 119.2(3) .
C42 C43 C46 119.1(4) .
C44 C43 C46 121.6(4) .
C45 C44 C43 120.2(4) .
C44 C45 C40 120.9(3) .
N10 C46 C43 111.5(3) .
N10 C47 C48 104.9(4) .
N12 C48 C47 108.2(4) .
N12 C48 C49 119.6(5) .
C47 C48 C49 132.2(5) .
O4 C49 C48 107.7(3) .
O4 C50 C16 111.8(4) 2_566
N13 C51 C39 125.9(3) .
N13 C51 C52 109.4(3) .
C39 C51 C52 124.7(3) .
C53 C52 C51 107.0(3) .
C52 C53 C54 108.0(3) .
N13 C54 C55 126.6(3) .
N13 C54 C53 108.3(3) .
C55 C54 C53 125.1(3) .
C54 C55 C1 125.6(3) .
C54 C55 C56 115.7(3) .
C1 C55 C56 118.6(3) .
C61 C56 C57 117.2(4) .
C61 C56 C55 122.4(4) .
C57 C56 C55 120.3(3) .
C58 C57 C56 121.2(5) .
C59 C58 C57 119.5(5) .
C60 C59 C58 119.1(4) .
C60 C59 C62 121.2(5) .
C58 C59 C62 119.6(5) .
C59 C60 C61 121.4(5) .
C56 C61 C60 121.6(5) .
N14 C62 C59 113.5(4) .
N14 C63 C64 104.2(6) .
N16 C64 C63 110.0(6) .
N16 C64 C34 119.5(5) 2_566
C63 C64 C34 130.4(7) 2_566
C65 N17 C67 112(8) .
C65 N17 C66 107(9) .
C67 N17 C66 105(7) .
C65 N17 Zn1 110(7) .
C67 N17 Zn1 111(8) .
C66 N17 Zn1 111(7) .
C65' N17' C66' 111(6) .
C65' N17' C67' 105(8) .
C66' N17' C67' 106(9) .
C65' N17' Zn1 112(8) 2_566
C66' N17' Zn1 112(8) 2_566
C67' N17' Zn1 110(5) 2_566
N17 C65 C66' 111(5) .
C67' C66 N17 110(5) .
N17 C67 C65' 111(5) .
N17' C65' C67 112(5) .
N17' C66' C65 112(5) .
C66 C67' N17' 111(4) .
C4 N1 C1 106.4(3) .
C4 N1 Zn1 126.16(19) .
C1 N1 Zn1 125.7(2) .
N3 N2 C13 112.2(3) .
N3 N2 C12 121.5(4) .
C13 N2 C12 126.3(4) .
N2 N3 N4 107.3(4) .
N3 N4 C14 107.8(4) .
C20 N5 C17 106.9(2) .
C20 N5 Zn1 126.0(2) .
C17 N5 Zn1 126.8(2) .
N7 N6 C29 112.1(4) .
N7 N6 C28 119.0(4) .
C29 N6 C28 128.7(4) .
N8 N7 N6 107.2(5) .
N7 N8 C30 108.9(5) .
C35 N9 C38 106.2(3) .
C35 N9 Zn1 125.47(19) .
C38 N9 Zn1 125.4(2) .
N11 N10 C47 111.3(4) .
N11 N10 C46 119.6(4) .
C47 N10 C46 128.8(4) .
N12 N11 N10 107.7(4) .
N11 N12 C48 107.9(4) .
C51 N13 C54 107.2(2) .
C51 N13 Zn1 125.8(2) .
C54 N13 Zn1 125.7(2) .
C63 N14 N15 110.6(5) .
C63 N14 C62 127.0(6) .
N15 N14 C62 122.0(6) .
N16 N15 N14 109.8(5) .
C64 N16 N15 105.0(5) .
C15 O1 C16 112.1(3) .
C31 O2 C32 114.4(5) .
C33 O3 C34 114.3(5) .
C50 O4 C49 113.5(3) .
N5 Zn1 N13 163.74(11) .
N5 Zn1 N9 89.08(10) .
N13 Zn1 N9 88.53(10) .
N5 Zn1 N1 88.31(10) .
N13 Zn1 N1 88.96(10) .
N9 Zn1 N1 161.81(10) .
N5 Zn1 N17 100(3) .
N13 Zn1 N17 96(3) .
N9 Zn1 N17 98(4) .
N1 Zn1 N17 100(4) .
N5 Zn1 N17' 100(3) 2_566
N13 Zn1 N17' 97(3) 2_566
N9 Zn1 N17' 98(4) 2_566
N1 Zn1 N17' 100(4) 2_566
N17 Zn1 N17' 0(7) 2_566
Cl3S C1S Cl2S 112.0(5) .
Cl3S C1S Cl1S 111.0(4) .
Cl2S C1S Cl1S 109.0(4) .
Cl3' C1S' Cl2' 110.3(5) .
Cl3' C1S' Cl1' 110.8(5) .
Cl2' C1S' Cl1' 107.7(4) .
Cl2T C1T Cl3T 132.5(9) .
Cl2T C1T Cl1T 107.6(7) .
Cl3T C1T Cl1T 111.0(7) .
C1E C2E C3E 92.7 .
C4E C3E C2E 108.8 .
C3E C4E C5E 110.6 .
Cl3U C1U Cl2U 113.8(5) .
Cl3U C1U Cl1U 112.8(9) .
Cl2U C1U Cl1U 113.5(6) .
Cl3V C1V Cl1V 114.0(10) .
Cl3V C1V Cl2V 106.8(9) .
Cl1V C1V Cl2V 103.4(9) .
Cl3W C1W Cl2W 113.2(18) .
Cl3W C1W Cl1W 117.2(18) .
Cl2W C1W Cl1W 104.7(16) .
Cl3B C1W' Cl2B 115.1(19) .
Cl3B C1W' Cl1B 116.3(17) .
Cl2B C1W' Cl1B 104.1(15) .
C1M C2M C3M 100.2(2) .
C4M C3M C2M 108.8(2) .
C3M C4M C5M 109.8(2) .
C1N C2N C3N 100.2(2) .
C4N C3N C2N 108.8(2) .
C3N C4N C5N 109.7(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.372(4) .
C1 C55 1.395(4) .
C1 C2 1.435(5) .
C2 C3 1.354(4) .
C3 C4 1.438(5) .
C4 N1 1.369(4) .
C4 C5 1.394(4) .
C5 C17 1.400(5) .
C5 C6 1.500(4) .
C6 C7 1.369(5) .
C6 C11 1.399(5) .
C7 C8 1.396(5) .
C8 C9 1.390(6) .
C9 C10 1.371(6) .
C9 C12 1.518(5) .
C10 C11 1.387(5) .
C12 N2 1.482(5) .
C13 N2 1.340(5) .
C13 C14 1.374(6) .
C14 N4 1.354(6) .
C14 C15 1.495(5) .
C15 O1 1.415(6) .
C16 O1 1.426(5) .
C16 C50 1.492(8) 2_566
C17 N5 1.378(4) .
C17 C18 1.433(4) .
C18 C19 1.341(5) .
C19 C20 1.449(4) .
C20 N5 1.360(4) .
C20 C21 1.401(4) .
C21 C35 1.407(4) .
C21 C22 1.485(4) .
C22 C27 1.385(5) .
C22 C23 1.390(5) .
C23 C24 1.379(5) .
C24 C25 1.388(7) .
C25 C26 1.398(6) .
C25 C28 1.496(5) .
C26 C27 1.383(5) .
C28 N6 1.461(6) .
C29 N6 1.346(6) .
C29 C30 1.370(8) .
C30 N8 1.361(9) .
C30 C31 1.504(8) .
C31 O2 1.377(9) .
C32 C33 1.419(10) .
C32 O2 1.421(7) .
C33 O3 1.440(7) .
C34 O3 1.443(9) .
C34 C64 1.463(9) 2_566
C35 N9 1.364(4) .
C35 C36 1.440(5) .
C36 C37 1.357(4) .
C37 C38 1.442(5) .
C38 N9 1.366(4) .
C38 C39 1.406(4) .
C39 C51 1.391(5) .
C39 C40 1.487(4) .
C40 C45 1.392(5) .
C40 C41 1.394(5) .
C41 C42 1.389(5) .
C42 C43 1.367(5) .
C43 C44 1.397(5) .
C43 C46 1.508(5) .
C44 C45 1.376(5) .
C46 N10 1.469(6) .
C47 N10 1.329(6) .
C47 C48 1.360(7) .
C48 N12 1.358(6) .
C48 C49 1.470(6) .
C49 O4 1.434(5) .
C50 O4 1.428(5) .
C50 C16 1.492(8) 2_566
C51 N13 1.368(4) .
C51 C52 1.442(4) .
C52 C53 1.339(5) .
C53 C54 1.448(4) .
C54 N13 1.375(4) .
C54 C55 1.390(5) .
C55 C56 1.481(4) .
C56 C61 1.344(6) .
C56 C57 1.389(6) .
C57 C58 1.385(6) .
C58 C59 1.379(7) .
C59 C60 1.324(8) .
C59 C62 1.504(5) .
C60 C61 1.390(6) .
C62 N14 1.447(7) .
C63 N14 1.263(8) .
C63 C64 1.392(8) .
C64 N16 1.303(8) .
C64 C34 1.463(9) 2_566
N17 N17' 0.0(3) 2_566
N17 C65 1.44(14) .
N17 C67 1.44(15) .
N17 C66 1.54(9) .
N17 Zn1 2.20(13) .
N17' N17 0.0(3) 2_566
N17' C65' 1.45(15) .
N17' C66' 1.45(13) .
N17' C67' 1.54(11) .
N17' Zn1 2.20(13) 2_566
C65 C66' 1.527(9) .
C66 C67' 1.524(9) .
C67 C65' 1.544(9) .
N1 Zn1 2.081(3) .
N2 N3 1.315(6) .
N3 N4 1.335(5) .
N5 Zn1 2.045(2) .
N6 N7 1.343(6) .
N7 N8 1.276(6) .
N9 Zn1 2.072(3) .
N10 N11 1.318(6) .
N11 N12 1.313(6) .
N13 Zn1 2.045(2) .
N14 N15 1.318(7) .
N15 N16 1.307(7) .
Zn1 N17' 2.20(13) 2_566
C1S Cl3S 1.728(7) .
C1S Cl2S 1.753(8) .
C1S Cl1S 1.789(10) .
C1S' Cl3' 1.728(7) .
C1S' Cl2' 1.752(7) .
C1S' Cl1' 1.787(10) .
C1T Cl2T 1.545(14) .
C1T Cl3T 1.587(12) .
C1T Cl1T 1.950(13) .
C1E C2E 1.5385 .
C2E C3E 1.5449 .
C3E C4E 1.5362 .
C4E C5E 1.5403 .
C1U Cl3U 1.657(13) .
C1U Cl2U 1.703(12) .
C1U Cl1U 1.719(10) .
C1V Cl3V 1.599(17) .
C1V Cl1V 1.637(17) .
C1V Cl2V 2.037(18) .
C1W Cl3W 1.74(3) .
C1W Cl2W 1.81(3) .
C1W Cl1W 1.85(4) .
C1W' Cl3B 1.74(3) .
C1W' Cl2B 1.81(3) .
C1W' Cl1B 1.85(4) .
C1M C2M 1.5386(19) .
C2M C3M 1.5428(19) .
C3M C4M 1.5366(19) .
C4M C5M 1.5403(19) .
C1N C2N 1.5387(19) .
C2N C3N 1.5434(19) .
C3N C4N 1.5368(19) .
C4N C5N 1.5402(19) .
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 0.3(5) . .
C55 C1 C2 C3 -178.4(4) . .
C1 C2 C3 C4 -0.4(5) . .
C2 C3 C4 N1 0.3(4) . .
C2 C3 C4 C5 -179.2(3) . .
N1 C4 C5 C17 0.6(5) . .
C3 C4 C5 C17 -179.9(3) . .
N1 C4 C5 C6 179.6(3) . .
C3 C4 C5 C6 -0.9(5) . .
C4 C5 C6 C7 66.6(5) . .
C17 C5 C6 C7 -114.3(4) . .
C4 C5 C6 C11 -112.1(4) . .
C17 C5 C6 C11 67.0(4) . .
C11 C6 C7 C8 2.0(6) . .
C5 C6 C7 C8 -176.7(4) . .
C6 C7 C8 C9 -1.7(7) . .
C7 C8 C9 C10 0.6(6) . .
C7 C8 C9 C12 180.0(4) . .
C8 C9 C10 C11 0.0(6) . .
C12 C9 C10 C11 -179.3(3) . .
C9 C10 C11 C6 0.4(6) . .
C7 C6 C11 C10 -1.4(6) . .
C5 C6 C11 C10 177.3(3) . .
C10 C9 C12 N2 -99.4(5) . .
C8 C9 C12 N2 81.3(5) . .
N2 C13 C14 N4 -0.1(4) . .
N2 C13 C14 C15 -175.8(4) . .
N4 C14 C15 O1 177.0(3) . .
C13 C14 C15 O1 -7.7(6) . .
C4 C5 C17 N5 6.1(5) . .
C6 C5 C17 N5 -172.9(3) . .
C4 C5 C17 C18 -174.6(3) . .
C6 C5 C17 C18 6.4(5) . .
N5 C17 C18 C19 1.9(4) . .
C5 C17 C18 C19 -177.5(3) . .
C17 C18 C19 C20 -0.8(4) . .
C18 C19 C20 N5 -0.6(4) . .
C18 C19 C20 C21 179.9(3) . .
N5 C20 C21 C35 -8.1(5) . .
C19 C20 C21 C35 171.4(3) . .
N5 C20 C21 C22 169.9(3) . .
C19 C20 C21 C22 -10.7(5) . .
C20 C21 C22 C27 120.6(3) . .
C35 C21 C22 C27 -61.4(4) . .
C20 C21 C22 C23 -58.0(4) . .
C35 C21 C22 C23 120.1(3) . .
C27 C22 C23 C24 -1.3(6) . .
C21 C22 C23 C24 177.4(4) . .
C22 C23 C24 C25 -2.5(6) . .
C23 C24 C25 C26 4.5(6) . .
C23 C24 C25 C28 -172.8(4) . .
C24 C25 C26 C27 -2.7(6) . .
C28 C25 C26 C27 174.5(4) . .
C25 C26 C27 C22 -1.1(5) . .
C23 C22 C27 C26 3.1(5) . .
C21 C22 C27 C26 -175.5(3) . .
C24 C25 C28 N6 -131.1(5) . .
C26 C25 C28 N6 51.6(7) . .
N6 C29 C30 N8 -1.2(7) . .
N6 C29 C30 C31 178.3(7) . .
N8 C30 C31 O2 -112.3(8) . .
C29 C30 C31 O2 68.2(10) . .
O2 C32 C33 O3 72.7(6) . .
C20 C21 C35 N9 2.8(5) . .
C22 C21 C35 N9 -175.1(3) . .
C20 C21 C35 C36 178.5(3) . .
C22 C21 C35 C36 0.6(5) . .
N9 C35 C36 C37 0.5(4) . .
C21 C35 C36 C37 -175.8(3) . .
C35 C36 C37 C38 0.8(4) . .
C36 C37 C38 N9 -1.8(4) . .
C36 C37 C38 C39 175.7(3) . .
N9 C38 C39 C51 -2.5(5) . .
C37 C38 C39 C51 -179.6(3) . .
N9 C38 C39 C40 174.1(3) . .
C37 C38 C39 C40 -3.0(5) . .
C51 C39 C40 C45 63.2(4) . .
C38 C39 C40 C45 -113.7(4) . .
C51 C39 C40 C41 -112.8(4) . .
C38 C39 C40 C41 70.2(4) . .
C45 C40 C41 C42 -2.9(6) . .
C39 C40 C41 C42 173.1(3) . .
C40 C41 C42 C43 -0.3(6) . .
C41 C42 C43 C44 3.3(7) . .
C41 C42 C43 C46 -177.1(4) . .
C42 C43 C44 C45 -3.2(8) . .
C46 C43 C44 C45 177.2(5) . .
C43 C44 C45 C40 -0.1(8) . .
C41 C40 C45 C44 3.1(7) . .
C39 C40 C45 C44 -173.1(4) . .
C42 C43 C46 N10 169.0(4) . .
C44 C43 C46 N10 -11.4(7) . .
N10 C47 C48 N12 -0.3(4) . .
N10 C47 C48 C49 177.7(4) . .
N12 C48 C49 O4 72.9(6) . .
C47 C48 C49 O4 -105.0(5) . .
C38 C39 C51 N13 4.5(5) . .
C40 C39 C51 N13 -172.2(3) . .
C38 C39 C51 C52 -174.2(3) . .
C40 C39 C51 C52 9.1(5) . .
N13 C51 C52 C53 1.6(4) . .
C39 C51 C52 C53 -179.5(3) . .
C51 C52 C53 C54 -0.2(4) . .
C52 C53 C54 N13 -1.3(4) . .
C52 C53 C54 C55 176.1(3) . .
N13 C54 C55 C1 -3.3(6) . .
C53 C54 C55 C1 179.8(3) . .
N13 C54 C55 C56 176.4(3) . .
C53 C54 C55 C56 -0.5(5) . .
N1 C1 C55 C54 0.0(6) . .
C2 C1 C55 C54 178.6(4) . .
N1 C1 C55 C56 -179.6(3) . .
C2 C1 C55 C56 -1.1(5) . .
C54 C55 C56 C61 99.3(6) . .
C1 C55 C56 C61 -81.0(6) . .
C54 C55 C56 C57 -76.3(5) . .
C1 C55 C56 C57 103.4(5) . .
C61 C56 C57 C58 -1.8(8) . .
C55 C56 C57 C58 173.9(4) . .
C56 C57 C58 C59 -1.1(8) . .
C57 C58 C59 C60 2.6(9) . .
C57 C58 C59 C62 -173.8(5) . .
C58 C59 C60 C61 -1.3(13) . .
C62 C59 C60 C61 175.1(8) . .
C57 C56 C61 C60 3.2(11) . .
C55 C56 C61 C60 -172.4(7) . .
C59 C60 C61 C56 -1.8(15) . .
C60 C59 C62 N14 81.9(9) . .
C58 C59 C62 N14 -101.8(6) . .
N14 C63 C64 N16 1.5(7) . .
N14 C63 C64 C34 -177.9(7) . 2_566
N17' N17 C65 C66' 131(100) 2_566 .
C67 N17 C65 C66' 55(7) . .
C66 N17 C65 C66' -60(9) . .
Zn1 N17 C65 C66' 180(3) . .
N17' N17 C66 C67' 63(100) 2_566 .
C65 N17 C66 C67' 59(9) . .
C67 N17 C66 C67' -60(8) . .
Zn1 N17 C66 C67' 180(4) . .
N17' N17 C67 C65' -71(100) 2_566 .
C65 N17 C67 C65' -54(7) . .
C66 N17 C67 C65' 61(8) . .
Zn1 N17 C67 C65' -179(3) . .
N17 N17' C65' C67 92(100) 2_566 .
C66' N17' C65' C67 54(9) . .
C67' N17' C65' C67 -60(7) . .
Zn1 N17' C65' C67 -179(3) 2_566 .
N17 C67 C65' N17' -0.7(8) . .
N17 N17' C66' C65 -157(100) 2_566 .
C65' N17' C66' C65 -54(9) . .
C67' N17' C66' C65 60(8) . .
Zn1 N17' C66' C65 180(4) 2_566 .
N17 C65 C66' N17' -0.5(8) . .
N17 C66 C67' N17' 0.1(8) . .
N17 N17' C67' C66 -85(100) 2_566 .
C65' N17' C67' C66 60(8) . .
C66' N17' C67' C66 -58(8) . .
Zn1 N17' C67' C66 180(4) 2_566 .
C5 C4 N1 C1 179.3(3) . .
C3 C4 N1 C1 -0.2(4) . .
C5 C4 N1 Zn1 -14.8(5) . .
C3 C4 N1 Zn1 165.7(2) . .
C55 C1 N1 C4 178.6(3) . .
C2 C1 N1 C4 -0.1(4) . .
C55 C1 N1 Zn1 12.7(5) . .
C2 C1 N1 Zn1 -166.0(3) . .
C14 C13 N2 N3 0.2(4) . .
C14 C13 N2 C12 178.3(3) . .
C9 C12 N2 N3 -75.3(5) . .
C9 C12 N2 C13 106.8(5) . .
C13 N2 N3 N4 -0.3(4) . .
C12 N2 N3 N4 -178.5(3) . .
N2 N3 N4 C14 0.3(4) . .
C13 C14 N4 N3 -0.1(4) . .
C15 C14 N4 N3 176.1(3) . .
C21 C20 N5 C17 -178.7(3) . .
C19 C20 N5 C17 1.8(3) . .
C21 C20 N5 Zn1 -4.0(4) . .
C19 C20 N5 Zn1 176.5(2) . .
C5 C17 N5 C20 177.1(3) . .
C18 C17 N5 C20 -2.3(4) . .
C5 C17 N5 Zn1 2.5(5) . .
C18 C17 N5 Zn1 -176.9(2) . .
C30 C29 N6 N7 2.8(6) . .
C30 C29 N6 C28 177.5(5) . .
C25 C28 N6 N7 -142.5(5) . .
C25 C28 N6 C29 43.1(8) . .
C29 N6 N7 N8 -3.4(6) . .
C28 N6 N7 N8 -178.7(5) . .
N6 N7 N8 C30 2.5(7) . .
C29 C30 N8 N7 -0.8(8) . .
C31 C30 N8 N7 179.7(6) . .
C21 C35 N9 C38 174.7(3) . .
C36 C35 N9 C38 -1.6(3) . .
C21 C35 N9 Zn1 13.4(4) . .
C36 C35 N9 Zn1 -162.9(2) . .
C39 C38 N9 C35 -175.4(3) . .
C37 C38 N9 C35 2.1(3) . .
C39 C38 N9 Zn1 -14.1(4) . .
C37 C38 N9 Zn1 163.4(2) . .
C48 C47 N10 N11 0.6(4) . .
C48 C47 N10 C46 175.0(4) . .
C43 C46 N10 N11 99.3(5) . .
C43 C46 N10 C47 -74.7(6) . .
C47 N10 N11 N12 -0.7(4) . .
C46 N10 N11 N12 -175.6(3) . .
N10 N11 N12 C48 0.4(4) . .
C47 C48 N12 N11 -0.1(4) . .
C49 C48 N12 N11 -178.4(4) . .
C39 C51 N13 C54 178.8(3) . .
C52 C51 N13 C54 -2.4(4) . .
C39 C51 N13 Zn1 10.6(5) . .
C52 C51 N13 Zn1 -170.6(2) . .
C55 C54 N13 C51 -175.0(3) . .
C53 C54 N13 C51 2.2(4) . .
C55 C54 N13 Zn1 -6.8(5) . .
C53 C54 N13 Zn1 170.4(2) . .
C64 C63 N14 N15 2.7(7) . .
C64 C63 N14 C62 175.1(5) . .
C59 C62 N14 C63 91.0(7) . .
C59 C62 N14 N15 -97.4(6) . .
C63 N14 N15 N16 -6.2(6) . .
C62 N14 N15 N16 -179.0(4) . .
C63 C64 N16 N15 -5.1(7) . .
C34 C64 N16 N15 174.4(6) 2_566 .
N14 N15 N16 C64 6.8(6) . .
C14 C15 O1 C16 -85.9(4) . .
C50 C16 O1 C15 171.0(3) 2_566 .
C30 C31 O2 C32 73.9(7) . .
C33 C32 O2 C31 -175.5(5) . .
C32 C33 O3 C34 -177.4(6) . .
C64 C34 O3 C33 -177.4(5) 2_566 .
C16 C50 O4 C49 81.2(5) 2_566 .
C48 C49 O4 C50 -173.9(4) . .
C1E C2E C3E C4E -174.5 . .
C2E C3E C4E C5E -165.3 . .
C1M C2M C3M C4M 111.2(18) . .
C2M C3M C4M C5M -148.2(19) . .
C1N C2N C3N C4N 169.2(18) . .
C2N C3N C4N C5N -78(3) . .
