#------------------------------------------------------------------------------
#$Date: 2015-10-06 16:39:55 +0300 (Tue, 06 Oct 2015) $
#$Revision: 160549 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/14/4031490.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_4031490
loop_
_publ_author_name
'Ding, Huimin'
'Wu, Xiaojun'
'Zeller, Matthias'
'Xie, Yunpeng'
'Wang, Cheng'
_publ_section_title
;
 Controllable Synthesis of Covalent Porphyrinic Cages with Varying Sizes
 via Template-Directed Imine Condensation Reactions.
;
_journal_issue                   18
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9360
_journal_page_last               9364
_journal_paper_doi               10.1021/acs.joc.5b01781
_journal_volume                  80
_journal_year                    2015
_chemical_formula_moiety         'C112 H84 N18 Zn2, 4.782(C H Cl3)'
_chemical_formula_sum            'C117.72 H89.72 Cl17.16 N18 Zn2'
_chemical_formula_weight         2495.54
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                93.35(3)
_cell_angle_beta                 111.87(3)
_cell_angle_gamma                115.30(3)
_cell_formula_units_Z            1
_cell_length_a                   14.171(3)
_cell_length_b                   14.945(3)
_cell_length_c                   17.378(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.6
_cell_measurement_theta_min      0.42
_cell_volume                     2982.2(17)
_computing_data_collection       'HKL2000 (Z. Otwinowski and W. Minor, 1997)'
_computing_data_reduction        'HKL2000 (Z. Otwinowski and W. Minor, 1997)'
_computing_structure_refinement
;  
SHELXL-2013 (Sheldrick, 2013), 
SHELXLE Rev656 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXD / XM (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.822
_diffrn_measured_fraction_theta_max 0.708
_diffrn_measurement_device_type
; 
Beijing Synchrotron Radiation Facility, beam line station 
3W1A equipped with a MarCCD-165 detector (the monochrome 
x-ray source is produced by accelerator and selected by 
a double crystal monochromator)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.720
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_laue_measured_fraction_full 0.822
_diffrn_reflns_laue_measured_fraction_max 0.708
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55803
_diffrn_reflns_point_group_measured_fraction_full 0.822
_diffrn_reflns_point_group_measured_fraction_max 0.708
_diffrn_reflns_theta_full        25.595
_diffrn_reflns_theta_max         27.093
_diffrn_reflns_theta_min         1.581
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            rose
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             1273.8
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         8934
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0819
_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)+(0.1752P)²+3.3177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2381
_refine_ls_wR_factor_ref         0.2696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6223
_reflns_number_total             8934
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo5b01781_si_003.cif
_cod_data_source_block           32-nomerge
_cod_depositor_comments
'Adding full bibliography for 4031489--4031490.cif.'
_cod_original_cell_volume        2982.2(13)
_cod_database_code               4031490
_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.
;
_shelxl_version_number           2013-4
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 0.0806(5) 0.2199(5) 0.6088(4) 0.0562(15) Uani 1 1 d . . . . .
C2 C 0.1255(5) 0.2185(5) 0.6967(4) 0.0572(15) Uani 1 1 d . . . . .
H2 H 0.0891 0.1668 0.7194 0.069 Uiso 1 1 calc R U . . .
C3 C 0.2296(5) 0.3043(5) 0.7421(4) 0.0582(15) Uani 1 1 d . . . . .
H3 H 0.2774 0.3225 0.8006 0.070 Uiso 1 1 calc R U . . .
C4 C 0.2509(5) 0.3617(5) 0.6805(4) 0.0533(14) Uani 1 1 d . . . . .
C5 C 0.3485(5) 0.4545(5) 0.6988(4) 0.0570(15) Uani 1 1 d . . . . .
C6 C 0.3746(5) 0.5086(5) 0.6391(4) 0.0567(15) Uani 1 1 d . . . . .
N6 N -0.4422(5) -0.1198(4) 0.6133(4) 0.0675(14) Uani 1 1 d . . . . .
C7 C 0.4715(5) 0.6066(5) 0.6587(4) 0.0611(16) Uani 1 1 d . . . . .
H7 H 0.5281 0.6472 0.7135 0.073 Uiso 1 1 calc R U . . .
N7 N -0.5095(5) 0.0699(4) 0.6980(4) 0.0702(15) Uani 1 1 d . . . . .
C8 C 0.4675(5) 0.6305(5) 0.5850(4) 0.0613(16) Uani 1 1 d . . . . .
H8 H 0.5210 0.6895 0.5788 0.074 Uiso 1 1 calc R U . . .
N8 N -0.4895(5) 0.1038(5) -0.0631(3) 0.0681(14) Uani 1 1 d . . . . .
C9 C 0.3637(5) 0.5465(4) 0.5166(4) 0.0541(14) Uani 1 1 d . . . . .
N9 N -0.5599(5) 0.3207(4) -0.0788(3) 0.0667(14) Uani 1 1 d . . . . .
C10 C 0.3303(5) 0.5409(4) 0.4285(4) 0.0547(14) Uani 1 1 d . . . . .
C11 C 0.2273(5) 0.4608(5) 0.3613(4) 0.0547(14) Uani 1 1 d . . . . .
C12 C 0.1939(6) 0.4529(5) 0.2706(4) 0.0627(16) Uani 1 1 d . . . . .
H12 H 0.2364 0.4977 0.2463 0.075 Uiso 1 1 calc R U . . .
C13 C 0.0904(5) 0.3687(5) 0.2285(4) 0.0593(15) Uani 1 1 d . . . . .
H13 H 0.0478 0.3447 0.1691 0.071 Uiso 1 1 calc R U . . .
C14 C 0.0555(5) 0.3215(5) 0.2895(4) 0.0569(15) Uani 1 1 d . . . . .
C15 C -0.0469(5) 0.2336(5) 0.2726(4) 0.0543(14) Uani 1 1 d . . . . .
C16 C -0.0781(5) 0.1863(5) 0.3338(4) 0.0563(15) Uani 1 1 d . . . . .
C17 C -0.1833(5) 0.0926(5) 0.3137(4) 0.0615(16) Uani 1 1 d . . . . .
H17 H -0.2437 0.0557 0.2592 0.074 Uiso 1 1 calc R U . . .
C18 C -0.1787(5) 0.0680(5) 0.3880(4) 0.0593(15) Uani 1 1 d . . . . .
H18 H -0.2352 0.0116 0.3943 0.071 Uiso 1 1 calc R U . . .
C19 C -0.0694(5) 0.1458(5) 0.4557(4) 0.0554(15) Uani 1 1 d . . . . .
C20 C -0.0261(5) 0.1460(5) 0.5433(4) 0.0548(14) Uani 1 1 d . . . . .
C21 C -0.1003(5) 0.0562(5) 0.5664(4) 0.0566(15) Uani 1 1 d . . . . .
C22 C -0.2057(5) 0.0409(5) 0.5630(4) 0.0594(15) Uani 1 1 d . . . . .
H22 H -0.2320 0.0868 0.5448 0.071 Uiso 1 1 calc R U . . .
C23 C -0.2737(5) -0.0424(5) 0.5867(4) 0.0595(16) Uani 1 1 d . . . . .
C24 C -0.2328(5) -0.1102(5) 0.6143(4) 0.0620(16) Uani 1 1 d . . . . .
H24 H -0.2762 -0.1653 0.6308 0.074 Uiso 1 1 calc R U . . .
C25 C -0.1303(6) -0.0965(5) 0.6173(4) 0.0660(17) Uani 1 1 d . . . . .
H25 H -0.1049 -0.1431 0.6348 0.079 Uiso 1 1 calc R U . . .
C26 C -0.0630(5) -0.0140(5) 0.5945(4) 0.0624(16) Uani 1 1 d . . . . .
H26 H 0.0077 -0.0051 0.5980 0.075 Uiso 1 1 calc R U . . .
C27 C 0.4413(5) 0.5025(5) 0.7900(4) 0.0564(15) Uani 1 1 d . . . . .
C28 C 0.4207(5) 0.5423(5) 0.8530(4) 0.0587(15) Uani 1 1 d . . . . .
H28 H 0.3485 0.5382 0.8386 0.070 Uiso 1 1 calc R U . . .
C29 C 0.5075(5) 0.5884(5) 0.9381(4) 0.0605(16) Uani 1 1 d . . . . .
C30 C 0.6158(6) 0.5939(6) 0.9598(4) 0.0700(18) Uani 1 1 d . . . . .
H30 H 0.6735 0.6233 1.0160 0.084 Uiso 1 1 calc R U . . .
C31 C 0.6364(6) 0.5547(6) 0.8959(4) 0.0694(18) Uani 1 1 d . . . . .
H31 H 0.7085 0.5591 0.9097 0.083 Uiso 1 1 calc R U . . .
C32 C 0.5490(5) 0.5091(5) 0.8118(4) 0.0653(17) Uani 1 1 d . . . . .
H32 H 0.5631 0.4829 0.7700 0.078 Uiso 1 1 calc R U . . .
C33 C 0.4129(5) 0.6253(5) 0.4051(4) 0.0560(15) Uani 1 1 d . . . . .
C34 C 0.3851(5) 0.6961(5) 0.3683(4) 0.0601(16) Uani 1 1 d . . . . .
H34 H 0.3124 0.6901 0.3550 0.072 Uiso 1 1 calc R U . . .
C35 C 0.4653(5) 0.7762(5) 0.3513(4) 0.0607(16) Uani 1 1 d . . . . .
C36 C 0.5740(6) 0.7825(5) 0.3703(4) 0.0634(17) Uani 1 1 d . . . . .
H36 H 0.6278 0.8340 0.3576 0.076 Uiso 1 1 calc R U . . .
C37 C 0.6004(5) 0.7139(5) 0.4067(4) 0.0588(15) Uani 1 1 d . . . . .
H37 H 0.6729 0.7194 0.4198 0.071 Uiso 1 1 calc R U . . .
C38 C 0.5217(5) 0.6356(5) 0.4248(4) 0.0583(15) Uani 1 1 d . . . . .
H38 H 0.5418 0.5894 0.4503 0.070 Uiso 1 1 calc R U . . .
C39 C -0.1309(5) 0.1809(5) 0.1792(4) 0.0599(15) Uani 1 1 d . . . . .
C40 C -0.2364(5) 0.1827(5) 0.1416(4) 0.0601(16) Uani 1 1 d . . . . .
H40 H -0.2567 0.2150 0.1750 0.072 Uiso 1 1 calc R U . . .
C41 C -0.3100(6) 0.1370(5) 0.0558(4) 0.0651(17) Uani 1 1 d . . . . .
C42 C -0.2796(6) 0.0866(6) 0.0059(4) 0.0724(19) Uani 1 1 d . . . . .
H42 H -0.3296 0.0543 -0.0519 0.087 Uiso 1 1 calc R U . . .
C43 C -0.1777(6) 0.0849(6) 0.0420(5) 0.077(2) Uani 1 1 d . . . . .
H43 H -0.1572 0.0532 0.0083 0.093 Uiso 1 1 calc R U . . .
C44 C -0.1034(6) 0.1304(5) 0.1292(4) 0.0676(18) Uani 1 1 d . . . . .
H44 H -0.0350 0.1267 0.1537 0.081 Uiso 1 1 calc R U . . .
C45 C -0.3842(6) -0.0578(5) 0.5804(4) 0.0651(17) Uani 1 1 d . . . . .
H45 H -0.4152 -0.0198 0.5504 0.078 Uiso 1 1 calc R U . . .
C46 C -0.5558(6) -0.1319(6) 0.6008(5) 0.0733(18) Uani 1 1 d . . . . .
H46A H -0.6164 -0.2014 0.5684 0.088 Uiso 1 1 calc R U . . .
H46B H -0.5724 -0.0853 0.5687 0.088 Uiso 1 1 calc R U . . .
C47 C -0.5537(7) -0.1092(6) 0.6875(5) 0.078(2) Uani 1 1 d . . . . .
H47A H -0.6319 -0.1268 0.6789 0.094 Uiso 1 1 calc R U . . .
H47B H -0.5313 -0.1531 0.7202 0.094 Uiso 1 1 calc R U . . .
C48 C -0.4738(7) -0.0008(6) 0.7392(5) 0.077(2) Uani 1 1 d . . . . .
H48A H -0.4723 0.0054 0.7955 0.092 Uiso 1 1 calc R U . . .
H48B H -0.3956 0.0182 0.7468 0.092 Uiso 1 1 calc R U . . .
C49 C -0.4361(6) 0.1477(5) 0.6862(4) 0.0687(18) Uani 1 1 d . . . . .
H49 H -0.3617 0.1567 0.7017 0.082 Uiso 1 1 calc R U . . .
C50 C -0.4225(6) 0.1389(5) 0.0173(4) 0.0660(17) Uani 1 1 d . . . . .
H50 H -0.4441 0.1665 0.0528 0.079 Uiso 1 1 calc R U . . .
C51 C -0.5987(6) 0.1073(6) -0.0951(4) 0.0694(18) Uani 1 1 d . . . . .
H51A H -0.6018 0.1428 -0.0483 0.083 Uiso 1 1 calc R U . . .
H51B H -0.6634 0.0380 -0.1166 0.083 Uiso 1 1 calc R U . . .
C52 C -0.6097(6) 0.1609(5) -0.1653(4) 0.0682(17) Uani 1 1 d . . . . .
H52A H -0.6890 0.1487 -0.1932 0.082 Uiso 1 1 calc R U . . .
H52B H -0.5948 0.1314 -0.2077 0.082 Uiso 1 1 calc R U . . .
C53 C -0.5284(6) 0.2751(5) -0.1352(4) 0.0655(17) Uani 1 1 d . . . . .
H53A H -0.4487 0.2890 -0.1044 0.079 Uiso 1 1 calc R U . . .
H53B H -0.5348 0.3043 -0.1841 0.079 Uiso 1 1 calc R U . . .
C54 C -0.4829(6) 0.3679(5) -0.0017(4) 0.0653(17) Uani 1 1 d . . . . .
H54 H -0.4092 0.3750 0.0148 0.078 Uiso 1 1 calc R U . . .
C55 C 0.1109(14) 0.5423(14) 0.524(2) 0.071(7) Uani 0.54(5) 1 d . U P A 1
H55 H 0.1908 0.5761 0.5416 0.085 Uiso 0.54(5) 1 calc R U P A 1
C56 C 0.0578(13) 0.6001(14) 0.527(3) 0.074(8) Uani 0.54(5) 1 d . U P A 1
H56 H 0.1023 0.6711 0.5461 0.088 Uiso 0.54(5) 1 calc R U P A 1
C55B C -0.051(2) 0.419(2) 0.4347(15) 0.061(6) Uani 0.46(5) 1 d . U P A 2
H55B H -0.0872 0.3630 0.3878 0.073 Uiso 0.46(5) 1 calc R U P A 2
C56B C -0.1069(19) 0.4746(19) 0.4388(16) 0.059(5) Uani 0.46(5) 1 d . U P A 2
H56B H -0.1810 0.4543 0.3962 0.071 Uiso 0.46(5) 1 calc R U P A 2
C57 C 0.2674(9) 1.1348(7) 0.1960(8) 0.100(4) Uani 0.610(5) 1 d D . P B 1
H57 H 0.3244 1.1435 0.2534 0.120 Uiso 0.610(5) 1 calc R U P B 1
Cl1 Cl 0.2169(3) 1.2241(3) 0.2064(2) 0.0722(10) Uani 0.610(5) 1 d D . P B 1
Cl2 Cl 0.1565(3) 1.0081(3) 0.1610(2) 0.0943(13) Uani 0.610(5) 1 d D . P B 1
Cl3 Cl 0.3400(6) 1.1676(7) 0.1337(5) 0.0823(18) Uani 0.610(5) 1 d D . P B 1
C57B C 0.2499(12) 1.2132(12) 0.0862(9) 0.100(4) Uani 0.268(4) 1 d D U P C 2
H57B H 0.3002 1.2817 0.0841 0.120 Uiso 0.268(4) 1 calc R U P C 2
Cl1B Cl 0.2070(14) 1.2302(17) 0.1685(10) 0.224(10) Uani 0.268(4) 1 d D U P C 2
Cl2B Cl 0.1318(17) 1.1528(19) -0.0149(9) 0.315(14) Uani 0.268(4) 1 d D U P C 2
Cl3B Cl 0.3328(12) 1.1538(16) 0.1162(13) 0.099(5) Uani 0.268(4) 1 d D U P C 2
C58 C 0.1748(15) 0.6763(13) 0.0476(8) 0.128(6) Uani 0.616(6) 1 d D . P D 1
H58 H 0.2408 0.7423 0.0562 0.154 Uiso 0.616(6) 1 calc R U P D 1
Cl4 Cl 0.0570(7) 0.6983(5) 0.0324(5) 0.130(2) Uani 0.616(6) 1 d D . P D 1
Cl5 Cl 0.1460(4) 0.5957(3) -0.0407(2) 0.1059(15) Uani 0.616(6) 1 d D . P D 1
Cl6 Cl 0.2165(4) 0.6346(4) 0.1398(2) 0.1085(16) Uani 0.616(6) 1 d D . P D 1
C58B C 0.111(3) 0.629(3) 0.031(3) 0.128(6) Uani 0.098(6) 1 d D U P E -2
H58B H 0.1339 0.6465 -0.0150 0.154 Uiso 0.098(6) 1 calc R U P E -2
Cl4B Cl 0.230(3) 0.711(3) 0.130(2) 0.156(12) Uani 0.098(6) 1 d D U P E -2
Cl5B Cl -0.007(3) 0.645(4) 0.013(3) 0.150(13) Uani 0.098(6) 1 d D U P E -2
Cl6B Cl 0.084(5) 0.504(3) 0.031(4) 0.23(2) Uani 0.098(6) 1 d D U P E -2
C59 C 0.0027(15) 0.6271(13) 0.2978(10) 0.108(7) Uani 0.608(7) 1 d D . P F 1
H59 H -0.0516 0.6442 0.3085 0.130 Uiso 0.608(7) 1 calc R U P F 1
Cl7 Cl 0.1190(4) 0.6563(4) 0.3973(4) 0.128(2) Uani 0.608(7) 1 d D . P F 1
Cl8 Cl -0.0700(11) 0.4991(9) 0.2489(6) 0.207(5) Uani 0.608(7) 1 d D . P F 1
Cl9 Cl 0.0546(8) 0.7050(8) 0.2368(6) 0.226(5) Uani 0.608(7) 1 d D . P F 1
C59B C -0.0548(17) 0.5911(14) 0.2709(11) 0.092(9) Uani 0.392(7) 1 d D . P F 2
H59B H -0.1015 0.6094 0.2913 0.111 Uiso 0.392(7) 1 calc R U P F 2
Cl7B Cl 0.0920(7) 0.6826(7) 0.3326(7) 0.124(3) Uani 0.392(7) 1 d D . P F 2
Cl8B Cl -0.0823(10) 0.4707(7) 0.2800(7) 0.116(3) Uani 0.392(7) 1 d D . P F 2
Cl9B Cl -0.0943(9) 0.5962(8) 0.1646(5) 0.143(4) Uani 0.392(7) 1 d D . P F 2
C60 C -0.0267(16) 0.875(2) 0.0868(14) 0.169(11) Uani 0.268(4) 1 d D U P C 3
H60 H -0.0086 0.9303 0.0579 0.203 Uiso 0.268(4) 1 calc R U P C 3
Cl10 Cl 0.0970(10) 0.9119(14) 0.1862(8) 0.191(7) Uani 0.268(4) 1 d D U P C 3
Cl11 Cl -0.1482(9) 0.8536(9) 0.0983(7) 0.125(4) Uani 0.268(4) 1 d D U P C 3
Cl12 Cl -0.0567(11) 0.7653(12) 0.0219(8) 0.175(6) Uani 0.268(4) 1 d D U P C 3
N1 N 0.1579(4) 0.3081(4) 0.5991(3) 0.0531(12) Uani 1 1 d . . . . .
N2 N 0.3071(4) 0.4735(4) 0.5507(3) 0.0549(12) Uani 1 1 d . . . . .
N3 N 0.1440(4) 0.3806(4) 0.3724(3) 0.0558(12) Uani 1 1 d . . . . .
N4 N -0.0111(4) 0.2182(4) 0.4212(3) 0.0524(12) Uani 1 1 d . . . . .
N5 N 0.0552(4) 0.4436(4) 0.4968(3) 0.0557(12) Uani 1 1 d . U . . .
Zn1 Zn 0.14000(5) 0.35442(5) 0.48699(4) 0.0516(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 -0.00202 0.00167
'WCromer program, Cromer Liberman method with Kissel-Pratt correction'
H H 0.0000 0.0000
'WCromer program, Cromer Liberman method with Kissel-Pratt correction'
CL CL 0.12640 0.16392
'WCromer program, Cromer Liberman method with Kissel-Pratt correction'
N N -0.00305 0.00342
'WCromer program, Cromer Liberman method with Kissel-Pratt correction'
ZN Zn 0.25353 1.47140
'WCromer program, Cromer Liberman method with Kissel-Pratt correction'
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
N1 C1 C20 125.2(5) . .
N1 C1 C2 109.0(5) . .
C20 C1 C2 125.8(6) . .
C3 C2 C1 109.4(6) . .
C3 C2 H2 125.3 . .
C1 C2 H2 125.3 . .
C2 C3 C4 105.8(5) . .
C2 C3 H3 127.1 . .
C4 C3 H3 127.1 . .
C5 C4 N1 125.1(5) . .
C5 C4 C3 125.5(5) . .
N1 C4 C3 109.3(5) . .
C4 C5 C6 126.6(6) . .
C4 C5 C27 118.7(6) . .
C6 C5 C27 114.7(6) . .
N2 C6 C5 124.5(6) . .
N2 C6 C7 109.2(5) . .
C5 C6 C7 126.3(6) . .
C45 N6 C46 120.0(6) . .
C8 C7 C6 108.4(6) . .
C8 C7 H7 125.8 . .
C6 C7 H7 125.8 . .
C49 N7 C48 119.8(6) . .
C7 C8 C9 106.7(6) . .
C7 C8 H8 126.7 . .
C9 C8 H8 126.7 . .
C50 N8 C51 118.1(6) . .
N2 C9 C10 126.1(5) . .
N2 C9 C8 109.7(5) . .
C10 C9 C8 124.2(6) . .
C54 N9 C53 117.4(6) . .
C9 C10 C11 124.6(6) . .
C9 C10 C33 117.0(5) . .
C11 C10 C33 118.3(5) . .
N3 C11 C10 125.0(6) . .
N3 C11 C12 110.0(5) . .
C10 C11 C12 125.0(6) . .
C13 C12 C11 106.6(6) . .
C13 C12 H12 126.7 . .
C11 C12 H12 126.7 . .
C12 C13 C14 109.0(6) . .
C12 C13 H13 125.5 . .
C14 C13 H13 125.5 . .
C15 C14 N3 124.6(6) . .
C15 C14 C13 127.4(6) . .
N3 C14 C13 108.0(5) . .
C14 C15 C16 126.5(5) . .
C14 C15 C39 116.5(5) . .
C16 C15 C39 116.9(5) . .
N4 C16 C15 126.0(6) . .
N4 C16 C17 108.9(5) . .
C15 C16 C17 125.0(6) . .
C18 C17 C16 107.8(5) . .
C18 C17 H17 126.1 . .
C16 C17 H17 126.1 . .
C17 C18 C19 107.0(6) . .
C17 C18 H18 126.5 . .
C19 C18 H18 126.5 . .
N4 C19 C20 125.0(5) . .
N4 C19 C18 109.3(5) . .
C20 C19 C18 125.7(6) . .
C1 C20 C19 125.9(6) . .
C1 C20 C21 117.7(5) . .
C19 C20 C21 116.4(5) . .
C22 C21 C26 117.9(6) . .
C22 C21 C20 121.8(6) . .
C26 C21 C20 120.3(5) . .
C21 C22 C23 121.5(6) . .
C21 C22 H22 119.3 . .
C23 C22 H22 119.3 . .
C24 C23 C22 118.5(6) . .
C24 C23 C45 121.3(6) . .
C22 C23 C45 120.2(6) . .
C25 C24 C23 120.6(6) . .
C25 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
C24 C25 C26 120.9(6) . .
C24 C25 H25 119.6 . .
C26 C25 H25 119.6 . .
C25 C26 C21 120.6(6) . .
C25 C26 H26 119.7 . .
C21 C26 H26 119.7 . .
C32 C27 C28 119.4(6) . .
C32 C27 C5 120.0(5) . .
C28 C27 C5 120.6(5) . .
C27 C28 C29 120.8(6) . .
C27 C28 H28 119.6 . .
C29 C28 H28 119.6 . .
C30 C29 C28 119.5(6) . .
C30 C29 C54 121.6(6) . 2_566
C28 C29 C54 118.9(6) . 2_566
C29 C30 C31 119.4(6) . .
C29 C30 H30 120.3 . .
C31 C30 H30 120.3 . .
C32 C31 C30 120.2(6) . .
C32 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
C27 C32 C31 120.7(6) . .
C27 C32 H32 119.7 . .
C31 C32 H32 119.7 . .
C38 C33 C34 119.0(6) . .
C38 C33 C10 119.0(6) . .
C34 C33 C10 121.9(5) . .
C33 C34 C35 120.6(6) . .
C33 C34 H34 119.7 . .
C35 C34 H34 119.7 . .
C34 C35 C36 118.6(6) . .
C34 C35 C49 120.3(6) . 2_566
C36 C35 C49 121.0(6) . 2_566
C37 C36 C35 120.2(6) . .
C37 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
C36 C37 C38 121.2(6) . .
C36 C37 H37 119.4 . .
C38 C37 H37 119.4 . .
C37 C38 C33 120.4(6) . .
C37 C38 H38 119.8 . .
C33 C38 H38 119.8 . .
C44 C39 C40 118.9(6) . .
C44 C39 C15 119.6(6) . .
C40 C39 C15 121.5(5) . .
C41 C40 C39 120.6(6) . .
C41 C40 H40 119.7 . .
C39 C40 H40 119.7 . .
C40 C41 C42 119.3(6) . .
C40 C41 C50 119.7(6) . .
C42 C41 C50 121.0(6) . .
C43 C42 C41 120.2(6) . .
C43 C42 H42 119.9 . .
C41 C42 H42 119.9 . .
C42 C43 C44 120.6(6) . .
C42 C43 H43 119.7 . .
C44 C43 H43 119.7 . .
C39 C44 C43 120.3(6) . .
C39 C44 H44 119.8 . .
C43 C44 H44 119.8 . .
N6 C45 C23 124.4(6) . .
N6 C45 H45 117.8 . .
C23 C45 H45 117.8 . .
N6 C46 C47 109.1(6) . .
N6 C46 H46A 109.9 . .
C47 C46 H46A 109.9 . .
N6 C46 H46B 109.9 . .
C47 C46 H46B 109.9 . .
H46A C46 H46B 108.3 . .
C48 C47 C46 114.9(6) . .
C48 C47 H47A 108.6 . .
C46 C47 H47A 108.6 . .
C48 C47 H47B 108.6 . .
C46 C47 H47B 108.6 . .
H47A C47 H47B 107.5 . .
N7 C48 C47 111.9(6) . .
N7 C48 H48A 109.2 . .
C47 C48 H48A 109.2 . .
N7 C48 H48B 109.2 . .
C47 C48 H48B 109.2 . .
H48A C48 H48B 107.9 . .
N7 C49 C35 122.3(6) . 2_566
N7 C49 H49 118.9 . .
C35 C49 H49 118.9 2_566 .
N8 C50 C41 121.7(6) . .
N8 C50 H50 119.1 . .
C41 C50 H50 119.1 . .
N8 C51 C52 111.2(6) . .
N8 C51 H51A 109.4 . .
C52 C51 H51A 109.4 . .
N8 C51 H51B 109.4 . .
C52 C51 H51B 109.4 . .
H51A C51 H51B 108.0 . .
C51 C52 C53 114.1(6) . .
C51 C52 H52A 108.7 . .
C53 C52 H52A 108.7 . .
C51 C52 H52B 108.7 . .
C53 C52 H52B 108.7 . .
H52A C52 H52B 107.6 . .
N9 C53 C52 108.5(5) . .
N9 C53 H53A 110.0 . .
C52 C53 H53A 110.0 . .
N9 C53 H53B 110.0 . .
C52 C53 H53B 110.0 . .
H53A C53 H53B 108.4 . .
N9 C54 C29 121.9(6) . 2_566
N9 C54 H54 119.0 . .
C29 C54 H54 119.0 2_566 .
N5 C55 C56 123.3(14) . .
N5 C55 H55 118.4 . .
C56 C55 H55 118.4 . .
N5 C56 C55 121.1(14) 2_566 .
N5 C56 H56 119.4 2_566 .
C55 C56 H56 119.4 . .
N5 C55B C56B 121.8(16) . .
N5 C55B H55B 119.1 . .
C56B C55B H55B 119.1 . .
N5 C56B C55B 120.2(18) 2_566 .
N5 C56B H56B 119.9 2_566 .
C55B C56B H56B 119.9 . .
Cl3 C57 Cl2 114.4(6) . .
Cl3 C57 Cl1 108.9(7) . .
Cl2 C57 Cl1 112.3(6) . .
Cl3 C57 H57 107.0 . .
Cl2 C57 H57 107.0 . .
Cl1 C57 H57 107.0 . .
Cl3B C57B Cl2B 114.4(6) . .
Cl3B C57B Cl1B 108.9(7) . .
Cl2B C57B Cl1B 112.3(6) . .
Cl3B C57B H57B 106.9 . .
Cl2B C57B H57B 106.9 . .
Cl1B C57B H57B 106.9 . .
Cl5 C58 Cl6 112.2(8) . .
Cl5 C58 Cl4 111.4(9) . .
Cl6 C58 Cl4 111.5(8) . .
Cl5 C58 H58 107.1 . .
Cl6 C58 H58 107.1 . .
Cl4 C58 H58 107.1 . .
Cl5B C58B Cl6B 114(2) . .
Cl5B C58B Cl4B 111(2) . .
Cl6B C58B Cl4B 108(2) . .
Cl5B C58B H58B 107.9 . .
Cl6B C58B H58B 107.9 . .
Cl4B C58B H58B 107.9 . .
Cl8 C59 Cl9 113.9(10) . .
Cl8 C59 Cl7 110.8(9) . .
Cl9 C59 Cl7 108.9(10) . .
Cl8 C59 H59 107.7 . .
Cl9 C59 H59 107.7 . .
Cl7 C59 H59 107.7 . .
Cl8B C59B Cl9B 111.1(12) . .
Cl8B C59B Cl7B 112.5(12) . .
Cl9B C59B Cl7B 108.8(12) . .
Cl8B C59B H59B 108.1 . .
Cl9B C59B H59B 108.1 . .
Cl7B C59B H59B 108.1 . .
Cl11 C60 Cl12 108.3(14) . .
Cl11 C60 Cl10 113.3(14) . .
Cl12 C60 Cl10 110.0(14) . .
Cl11 C60 H60 108.4 . .
Cl12 C60 H60 108.4 . .
Cl10 C60 H60 108.4 . .
C1 N1 C4 106.5(5) . .
C1 N1 Zn1 127.1(4) . .
C4 N1 Zn1 126.4(4) . .
C9 N2 C6 106.0(5) . .
C9 N2 Zn1 126.2(4) . .
C6 N2 Zn1 126.5(4) . .
C11 N3 C14 106.3(5) . .
C11 N3 Zn1 127.6(4) . .
C14 N3 Zn1 126.0(4) . .
C16 N4 C19 107.0(5) . .
C16 N4 Zn1 125.8(4) . .
C19 N4 Zn1 127.0(4) . .
C55 N5 C56 115.6(10) . 2_566
C56B N5 C55B 117.9(12) 2_566 .
C55 N5 Zn1 122.6(8) . .
C56 N5 Zn1 121.8(8) 2_566 .
C56B N5 Zn1 121.5(10) 2_566 .
C55B N5 Zn1 120.5(8) . .
N2 Zn1 N4 168.39(18) . .
N2 Zn1 N1 89.31(19) . .
N4 Zn1 N1 89.02(19) . .
N2 Zn1 N3 88.6(2) . .
N4 Zn1 N3 90.1(2) . .
N1 Zn1 N3 165.35(19) . .
N2 Zn1 N5 96.14(19) . .
N4 Zn1 N5 95.47(19) . .
N1 Zn1 N5 98.75(19) . .
N3 Zn1 N5 95.89(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.376(8) .
C1 C20 1.395(8) .
C1 C2 1.425(8) .
C2 C3 1.357(9) .
C2 H2 0.9300 .
C3 C4 1.448(9) .
C3 H3 0.9300 .
C4 C5 1.386(9) .
C4 N1 1.399(7) .
C5 C6 1.413(9) .
C5 C27 1.505(8) .
C6 N2 1.391(8) .
C6 C7 1.421(9) .
N6 C45 1.274(8) .
N6 C46 1.470(8) .
C7 C8 1.337(9) .
C7 H7 0.9300 .
N7 C49 1.276(8) .
N7 C48 1.469(9) .
C8 C9 1.448(8) .
C8 H8 0.9300 .
N8 C50 1.277(8) .
N8 C51 1.461(8) .
C9 N2 1.366(8) .
C9 C10 1.410(9) .
N9 C54 1.275(8) .
N9 C53 1.459(8) .
C10 C11 1.415(8) .
C10 C33 1.510(9) .
C11 N3 1.362(8) .
C11 C12 1.448(9) .
C12 C13 1.337(9) .
C12 H12 0.9300 .
C13 C14 1.430(9) .
C13 H13 0.9300 .
C14 C15 1.388(9) .
C14 N3 1.408(8) .
C15 C16 1.414(9) .
C15 C39 1.511(8) .
C16 N4 1.374(8) .
C16 C17 1.441(9) .
C17 C18 1.348(9) .
C17 H17 0.9300 .
C18 C19 1.441(8) .
C18 H18 0.9300 .
C19 N4 1.377(8) .
C19 C20 1.414(9) .
C20 C21 1.496(9) .
C21 C22 1.389(8) .
C21 C26 1.399(9) .
C22 C23 1.405(9) .
C22 H22 0.9300 .
C23 C24 1.394(9) .
C23 C45 1.442(9) .
C24 C25 1.358(9) .
C24 H24 0.9300 .
C25 C26 1.385(9) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C32 1.385(8) .
C27 C28 1.396(8) .
C28 C29 1.405(8) .
C28 H28 0.9300 .
C29 C30 1.400(9) .
C29 C54 1.472(9) 2_566
C30 C31 1.405(9) .
C30 H30 0.9300 .
C31 C32 1.396(9) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C38 1.384(8) .
C33 C34 1.389(9) .
C34 C35 1.393(9) .
C34 H34 0.9300 .
C35 C36 1.409(9) .
C35 C49 1.476(10) 2_566
C36 C37 1.348(9) .
C36 H36 0.9300 .
C37 C38 1.378(9) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C44 1.380(9) .
C39 C40 1.404(8) .
C40 C41 1.376(9) .
C40 H40 0.9300 .
C41 C42 1.407(9) .
C41 C50 1.496(9) .
C42 C43 1.355(10) .
C42 H42 0.9300 .
C43 C44 1.395(9) .
C43 H43 0.9300 .
C44 H44 0.9300 .
C45 H45 0.9300 .
C46 C47 1.511(10) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C48 1.490(11) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C35 1.476(10) 2_566
C49 H49 0.9300 .
C50 H50 0.9300 .
C51 C52 1.494(9) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.510(9) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 C29 1.472(9) 2_566
C54 H54 0.9300 .
C55 N5 1.292(17) .
C55 C56 1.378(19) .
C55 H55 0.9300 .
C56 N5 1.321(15) 2_566
C56 H56 0.9300 .
C55B N5 1.353(19) .
C55B C56B 1.39(2) .
C55B H55B 0.9300 .
C56B N5 1.322(19) 2_566
C56B H56B 0.9300 .
C57 Cl3 1.712(12) .
C57 Cl2 1.742(10) .
C57 Cl1 1.793(11) .
C57 H57 0.9800 .
C57B Cl3B 1.712(12) .
C57B Cl2B 1.742(10) .
C57B Cl1B 1.792(11) .
C57B H57B 0.9800 .
C58 Cl5 1.694(14) .
C58 Cl6 1.740(13) .
C58 Cl4 1.766(14) .
C58 H58 0.9800 .
C58B Cl5B 1.707(19) .
C58B Cl6B 1.728(18) .
C58B Cl4B 1.771(19) .
C58B H58B 0.9800 .
C59 Cl8 1.708(15) .
C59 Cl9 1.736(14) .
C59 Cl7 1.753(15) .
C59 H59 0.9800 .
C59B Cl8B 1.701(17) .
C59B Cl9B 1.736(16) .
C59B Cl7B 1.756(16) .
C59B H59B 0.9800 .
C60 Cl11 1.703(18) .
C60 Cl12 1.726(18) .
C60 Cl10 1.780(18) .
C60 H60 0.9800 .
N1 Zn1 2.069(5) .
N2 Zn1 2.053(5) .
N3 Zn1 2.069(5) .
N4 Zn1 2.053(5) .
N5 C56 1.321(15) 2_566
N5 C56B 1.322(19) 2_566
N5 Zn1 2.178(5) .
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 0.0(7) . .
C20 C1 C2 C3 -178.0(6) . .
C1 C2 C3 C4 0.0(7) . .
C2 C3 C4 C5 -179.2(6) . .
C2 C3 C4 N1 0.0(7) . .
N1 C4 C5 C6 -3.4(10) . .
C3 C4 C5 C6 175.7(6) . .
N1 C4 C5 C27 -179.9(5) . .
C3 C4 C5 C27 -0.9(9) . .
C4 C5 C6 N2 -3.2(10) . .
C27 C5 C6 N2 173.5(5) . .
C4 C5 C6 C7 176.1(6) . .
C27 C5 C6 C7 -7.2(9) . .
N2 C6 C7 C8 -2.3(7) . .
C5 C6 C7 C8 178.3(6) . .
C6 C7 C8 C9 1.4(7) . .
C7 C8 C9 N2 0.0(7) . .
C7 C8 C9 C10 -177.8(6) . .
N2 C9 C10 C11 4.7(9) . .
C8 C9 C10 C11 -177.9(6) . .
N2 C9 C10 C33 -173.5(5) . .
C8 C9 C10 C33 3.9(8) . .
C9 C10 C11 N3 2.9(9) . .
C33 C10 C11 N3 -179.0(5) . .
C9 C10 C11 C12 -178.1(6) . .
C33 C10 C11 C12 0.1(9) . .
N3 C11 C12 C13 0.8(7) . .
C10 C11 C12 C13 -178.4(6) . .
C11 C12 C13 C14 -0.1(7) . .
C12 C13 C14 C15 178.9(6) . .
C12 C13 C14 N3 -0.6(7) . .
N3 C14 C15 C16 -2.8(10) . .
C13 C14 C15 C16 177.8(6) . .
N3 C14 C15 C39 -179.8(5) . .
C13 C14 C15 C39 0.8(9) . .
C14 C15 C16 N4 -1.3(10) . .
C39 C15 C16 N4 175.8(5) . .
C14 C15 C16 C17 -177.3(6) . .
C39 C15 C16 C17 -0.3(9) . .
N4 C16 C17 C18 -0.8(7) . .
C15 C16 C17 C18 175.8(6) . .
C16 C17 C18 C19 -0.6(7) . .
C17 C18 C19 N4 1.8(7) . .
C17 C18 C19 C20 -175.7(6) . .
N1 C1 C20 C19 4.1(10) . .
C2 C1 C20 C19 -178.1(6) . .
N1 C1 C20 C21 -178.5(5) . .
C2 C1 C20 C21 -0.7(9) . .
N4 C19 C20 C1 1.4(10) . .
C18 C19 C20 C1 178.6(6) . .
N4 C19 C20 C21 -176.0(5) . .
C18 C19 C20 C21 1.1(9) . .
C1 C20 C21 C22 112.8(7) . .
C19 C20 C21 C22 -69.5(8) . .
C1 C20 C21 C26 -65.4(8) . .
C19 C20 C21 C26 112.2(6) . .
C26 C21 C22 C23 -0.3(9) . .
C20 C21 C22 C23 -178.5(6) . .
C21 C22 C23 C24 0.3(9) . .
C21 C22 C23 C45 -178.4(6) . .
C22 C23 C24 C25 -0.7(10) . .
C45 C23 C24 C25 177.9(6) . .
C23 C24 C25 C26 1.2(10) . .
C24 C25 C26 C21 -1.2(10) . .
C22 C21 C26 C25 0.7(9) . .
C20 C21 C26 C25 179.0(6) . .
C4 C5 C27 C32 111.6(7) . .
C6 C5 C27 C32 -65.4(8) . .
C4 C5 C27 C28 -69.5(8) . .
C6 C5 C27 C28 113.6(7) . .
C32 C27 C28 C29 -0.2(10) . .
C5 C27 C28 C29 -179.2(6) . .
C27 C28 C29 C30 -0.4(10) . .
C27 C28 C29 C54 178.1(6) . 2_566
C28 C29 C30 C31 1.0(11) . .
C54 C29 C30 C31 -177.5(7) 2_566 .
C29 C30 C31 C32 -1.1(11) . .
C28 C27 C32 C31 0.2(10) . .
C5 C27 C32 C31 179.1(6) . .
C30 C31 C32 C27 0.5(11) . .
C9 C10 C33 C38 64.5(7) . .
C11 C10 C33 C38 -113.8(6) . .
C9 C10 C33 C34 -112.2(7) . .
C11 C10 C33 C34 69.5(8) . .
C38 C33 C34 C35 0.2(9) . .
C10 C33 C34 C35 176.9(6) . .
C33 C34 C35 C36 1.4(9) . .
C33 C34 C35 C49 -178.8(6) . 2_566
C34 C35 C36 C37 -2.1(9) . .
C49 C35 C36 C37 178.2(6) 2_566 .
C35 C36 C37 C38 1.1(9) . .
C36 C37 C38 C33 0.6(9) . .
C34 C33 C38 C37 -1.2(9) . .
C10 C33 C38 C37 -178.0(5) . .
C14 C15 C39 C44 70.5(8) . .
C16 C15 C39 C44 -106.9(7) . .
C14 C15 C39 C40 -109.0(7) . .
C16 C15 C39 C40 73.6(8) . .
C44 C39 C40 C41 -1.6(10) . .
C15 C39 C40 C41 177.9(6) . .
C39 C40 C41 C42 1.1(10) . .
C39 C40 C41 C50 179.4(6) . .
C40 C41 C42 C43 -1.3(11) . .
C50 C41 C42 C43 -179.5(7) . .
C41 C42 C43 C44 1.8(12) . .
C40 C39 C44 C43 2.1(11) . .
C15 C39 C44 C43 -177.4(7) . .
C42 C43 C44 C39 -2.3(12) . .
C46 N6 C45 C23 -178.1(6) . .
C24 C23 C45 N6 13.6(11) . .
C22 C23 C45 N6 -167.8(6) . .
C45 N6 C46 C47 -123.2(7) . .
N6 C46 C47 C48 66.4(8) . .
C49 N7 C48 C47 -127.8(7) . .
C46 C47 C48 N7 64.3(8) . .
C48 N7 C49 C35 -177.3(6) . 2_566
C51 N8 C50 C41 179.0(6) . .
C40 C41 C50 N8 175.1(7) . .
C42 C41 C50 N8 -6.7(11) . .
C50 N8 C51 C52 125.5(7) . .
N8 C51 C52 C53 -71.0(7) . .
C54 N9 C53 C52 119.4(7) . .
C51 C52 C53 N9 -64.8(7) . .
C53 N9 C54 C29 -176.4(6) . 2_566
N5 C55 C56 N5 1(3) . 2_566
N5 C55B C56B N5 2(3) . 2_566
C20 C1 N1 C4 178.0(6) . .
C2 C1 N1 C4 0.0(6) . .
C20 C1 N1 Zn1 -1.0(8) . .
C2 C1 N1 Zn1 -179.0(4) . .
C5 C4 N1 C1 179.2(5) . .
C3 C4 N1 C1 0.0(6) . .
C5 C4 N1 Zn1 -1.8(8) . .
C3 C4 N1 Zn1 179.0(4) . .
C10 C9 N2 C6 176.3(5) . .
C8 C9 N2 C6 -1.4(6) . .
C10 C9 N2 Zn1 -16.2(8) . .
C8 C9 N2 Zn1 166.0(4) . .
C5 C6 N2 C9 -178.4(5) . .
C7 C6 N2 C9 2.2(6) . .
C5 C6 N2 Zn1 14.3(8) . .
C7 C6 N2 Zn1 -165.2(4) . .
C10 C11 N3 C14 178.0(5) . .
C12 C11 N3 C14 -1.1(6) . .
C10 C11 N3 Zn1 2.2(8) . .
C12 C11 N3 Zn1 -177.0(4) . .
C15 C14 N3 C11 -178.4(6) . .
C13 C14 N3 C11 1.1(6) . .
C15 C14 N3 Zn1 -2.5(8) . .
C13 C14 N3 Zn1 177.0(4) . .
C15 C16 N4 C19 -174.7(6) . .
C17 C16 N4 C19 1.9(6) . .
C15 C16 N4 Zn1 10.1(8) . .
C17 C16 N4 Zn1 -173.4(4) . .
C20 C19 N4 C16 175.3(6) . .
C18 C19 N4 C16 -2.3(6) . .
C20 C19 N4 Zn1 -9.6(8) . .
C18 C19 N4 Zn1 172.9(4) . .
C56 C55 N5 C56 -1(3) . 2_566
C56 C55 N5 C56B -84(3) . 2_566
C56 C55 N5 C55B 33(2) . .
C56 C55 N5 Zn1 177.2(13) . .
C56B C55B N5 C55 -35(2) . .
C56B C55B N5 C56 78(2) . 2_566
C56B C55B N5 C56B -2(3) . 2_566
C56B C55B N5 Zn1 -179.6(12) . .
