#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/42/4114233.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_4114233
loop_
_publ_author_name
'Hidemitsu Uno'
'Akane Masumoto'
'Noboru Ono'
_publ_contact_author_email       uno@dpc.ehime-u.ac.jp
_publ_contact_author_fax         +81-89-927-9660
_publ_contact_author_name        'Dr Hidemitsu Uno'
_publ_contact_author_phone       +81-89-927-9670
_publ_section_title
;
 Hexagonal Columnar Porphyrin Assembly by Unique Trimeric Complexation of
 a Porphyrin Dimer with π-π Stacking: Remarkable Thermal Behavior in a
 Solid
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12082
_journal_page_last               12083
_journal_paper_doi               10.1021/ja036203f
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C94 H104 N10 O2 Zn2, C6 H6 '
_chemical_formula_sum            'C100 H110 N10 O2 Zn2'
_chemical_formula_weight         1614.79
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.477(7)
_cell_angle_beta                 85.161(7)
_cell_angle_gamma                86.061(7)
_cell_formula_units_Z            1
_cell_length_a                   10.093(2)
_cell_length_b                   12.653(2)
_cell_length_c                   16.267(3)
_cell_measurement_reflns_used    8206
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2065.1(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9725
_diffrn_measured_fraction_theta_max 0.9725
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       w
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42250
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       platelet
_exptl_crystal_F_000             856.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.14
_refine_diff_density_min         -0.91
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     534
_refine_ls_number_reflns         9204
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0088Fo² + 1.0000s(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2380
_reflns_number_gt                7872
_reflns_number_total             9205
_reflns_threshold_expression     F²>2.0s(F²)
_cod_data_source_file            ja036203fsi20030718_105938_2.cif
_cod_data_source_block           '__anti-3-Zn(anti-3-Zn/2C5H5N/PhH)'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C100 H110 N10 O2 Zn2 '
_cod_database_code               4114233
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn(1) Zn 0.01512(4) 0.20579(3) 0.76307(2) 0.02130(12) Uani 1.00 1 d .
O(1) O 0.5382(3) 0.3235(2) 0.3978(2) 0.0296(7) Uani 1.00 1 d .
N(1) N 0.1794(3) 0.2743(2) 0.7091(2) 0.0221(7) Uani 1.00 1 d .
N(2) N 0.0401(3) 0.0897(2) 0.6737(2) 0.0241(8) Uani 1.00 1 d .
N(3) N -0.1767(3) 0.1607(2) 0.7917(2) 0.0240(8) Uani 1.00 1 d .
N(4) N -0.0389(3) 0.3468(2) 0.8245(2) 0.0247(8) Uani 1.00 1 d .
N(5) N 0.0965(3) 0.1140(3) 0.8637(2) 0.0276(8) Uani 1.00 1 d .
C(1) C 0.2288(3) 0.3680(3) 0.7313(2) 0.0223(8) Uani 1.00 1 d .
C(2) C 0.3556(3) 0.3808(3) 0.6855(2) 0.0235(9) Uani 1.00 1 d .
C(3) C 0.3800(3) 0.2945(3) 0.6357(2) 0.0223(8) Uani 1.00 1 d .
C(4) C 0.2701(3) 0.2282(3) 0.6496(2) 0.0226(8) Uani 1.00 1 d .
C(5) C 0.2561(4) 0.1342(3) 0.6085(2) 0.0250(9) Uani 1.00 1 d .
C(6) C 0.1509(4) 0.0695(3) 0.6181(2) 0.0238(9) Uani 1.00 1 d .
C(7) C 0.1398(4) -0.0279(3) 0.5749(2) 0.0294(10) Uani 1.00 1 d .
C(8) C 0.0224(4) -0.0677(3) 0.6034(3) 0.0307(10) Uani 1.00 1 d .
C(9) C -0.0395(4) 0.0072(3) 0.6654(2) 0.0254(9) Uani 1.00 1 d .
C(10) C -0.1619(4) -0.0020(3) 0.7098(2) 0.0287(10) Uani 1.00 1 d .
C(11) C -0.2256(3) 0.0694(3) 0.7679(2) 0.0261(9) Uani 1.00 1 d .
C(12) C -0.3543(4) 0.0556(3) 0.8118(3) 0.0310(10) Uani 1.00 1 d .
C(13) C -0.3815(4) 0.1408(3) 0.8617(2) 0.0295(10) Uani 1.00 1 d .
C(14) C -0.2682(4) 0.2065(3) 0.8487(2) 0.0272(9) Uani 1.00 1 d .
C(15) C -0.2559(4) 0.3013(3) 0.8882(2) 0.0270(9) Uani 1.00 1 d .
C(16) C -0.1522(4) 0.3696(3) 0.8754(2) 0.0254(9) Uani 1.00 1 d .
C(17) C -0.1499(4) 0.4716(3) 0.9123(3) 0.0318(10) Uani 1.00 1 d .
C(18) C -0.0322(4) 0.5121(3) 0.8833(2) 0.0284(10) Uani 1.00 1 d .
C(19) C 0.0367(4) 0.4328(3) 0.8288(2) 0.0259(9) Uani 1.00 1 d .
C(20) C 0.1616(3) 0.4409(3) 0.7866(2) 0.0235(9) Uani 1.00 1 d .
C(21) C 0.4602(4) 0.4600(3) 0.6764(2) 0.0248(9) Uani 1.00 1 d .
C(22) C 0.4785(3) 0.4877(3) 0.5853(2) 0.0219(8) Uani 1.00 1 d .
C(23) C 0.5006(3) 0.3981(3) 0.5337(2) 0.0214(8) Uani 1.00 1 d .
C(24) C 0.5063(3) 0.2938(3) 0.5799(2) 0.0245(9) Uani 1.00 1 d .
C(25) C 0.6204(4) 0.2993(3) 0.6382(3) 0.0329(10) Uani 1.00 1 d .
C(26) C 0.5937(4) 0.3969(3) 0.6958(2) 0.0319(10) Uani 1.00 1 d .
C(27) C 0.5201(3) 0.4111(3) 0.4486(2) 0.0226(8) Uani 1.00 1 d .
C(28) C 0.2442(5) -0.0759(3) 0.5116(3) 0.0404(12) Uani 1.00 1 d .
C(29) C -0.0349(5) -0.1684(3) 0.5796(3) 0.0386(12) Uani 1.00 1 d .
C(30) C -0.0296(6) -0.2585(4) 0.6435(4) 0.043(2) Uani 0.84 1 d P
C(31) C 0.1115(7) -0.3011(5) 0.6596(4) 0.051(2) Uani 0.84 1 d P
C(32) C 0.1821(6) -0.2367(5) 0.7165(4) 0.065(2) Uani 1.00 1 d .
C(33) C -0.4400(4) -0.0340(3) 0.7999(3) 0.0384(12) Uani 1.00 1 d .
C(34) C -0.5256(5) -0.0154(4) 0.7273(4) 0.051(2) Uani 1.00 1 d .
C(35) C -0.5029(4) 0.1675(4) 0.9190(3) 0.0367(11) Uani 1.00 1 d .
C(36) C -0.6002(4) 0.2476(4) 0.8809(3) 0.0457(13) Uani 1.00 1 d .
C(37) C -0.2564(4) 0.5231(4) 0.9731(3) 0.0387(12) Uani 1.00 1 d .
C(38) C -0.3877(6) 0.5605(6) 0.9345(4) 0.037(2) Uani 0.63 1 d P
C(39) C -0.3744(7) 0.6489(6) 0.8724(5) 0.047(2) Uani 0.63 1 d P
C(40) C -0.5167(6) 0.6804(5) 0.8477(4) 0.068(2) Uani 1.00 1 d .
C(41) C 0.0178(5) 0.6176(4) 0.9013(3) 0.0416(12) Uani 1.00 1 d .
C(42) C 0.4130(5) 0.2853(4) 0.3809(3) 0.050(1) Uani 1.00 1 d .
C(43) C 0.1512(4) 0.0162(3) 0.8521(3) 0.0352(11) Uani 1.00 1 d .
C(44) C 0.1974(5) -0.0453(4) 0.9161(4) 0.051(2) Uani 1.00 1 d .
C(45) C 0.1874(5) -0.0049(5) 0.9947(3) 0.053(2) Uani 1.00 1 d .
C(46) C 0.1319(5) 0.0969(5) 1.0069(3) 0.050(2) Uani 1.00 1 d .
C(47) C 0.0876(5) 0.1531(4) 0.9398(3) 0.0376(11) Uani 1.00 1 d .
C(48) C 0.0357(5) 0.5648(4) 0.4349(3) 0.046(1) Uani 1.00 1 d .
C(49) C 0.1337(4) 0.5099(4) 0.4757(3) 0.0421(12) Uani 1.00 1 d .
C(50) C 0.0960(4) 0.4446(4) 0.5411(3) 0.0426(13) Uani 1.00 1 d .
C(51) C 0.049(3) -0.266(2) 0.607(2) 0.059(11) Uiso 0.16 1 d P
C(52) C 0.039(3) -0.272(3) 0.701(2) 0.071(13) Uiso 0.16 1 d P
C(53) C -0.341(2) 0.6152(13) 0.9392(10) 0.062(5) Uiso 0.37 1 d P
C(54) C -0.426(1) 0.5783(11) 0.8715(9) 0.055(5) Uiso 0.37 1 d P
H(1) H 0.3258 0.1122 0.5701 0.0299 Uiso 1.00 1 c .
H(2) H -0.2062 -0.0621 0.6999 0.0344 Uiso 1.00 1 c .
H(3) H -0.3243 0.3221 0.9279 0.0324 Uiso 1.00 1 c .
H(4) H 0.2049 0.5015 0.7964 0.0282 Uiso 1.00 1 c .
H(5) H 0.4385 0.5223 0.7116 0.0298 Uiso 1.00 1 c .
H(6) H 0.5186 0.2324 0.5431 0.0294 Uiso 1.00 1 c .
H(7) H 0.6252 0.2346 0.6718 0.0395 Uiso 1.00 1 c .
H(8) H 0.7052 0.3050 0.6050 0.0395 Uiso 1.00 1 c .
H(9) H 0.6676 0.4432 0.6868 0.0383 Uiso 1.00 1 c .
H(10) H 0.5865 0.3730 0.7534 0.0383 Uiso 1.00 1 c .
H(11) H 0.2751 -0.1449 0.5299 0.0485 Uiso 1.00 1 c .
H(12) H 0.2062 -0.0819 0.4599 0.0485 Uiso 1.00 1 c .
H(13) H 0.3176 -0.0314 0.5049 0.0485 Uiso 1.00 1 c .
H(14) H -0.1276 -0.1519 0.5699 0.0463 Uiso 1.00 1 c .
H(15) H 0.0140 -0.1938 0.5289 0.0463 Uiso 1.00 1 c .
H(16) H -0.0744 -0.2324 0.6952 0.0515 Uiso 1.00 1 c .
H(17) H -0.0764 -0.3165 0.6239 0.0515 Uiso 1.00 1 c .
H(18) H 0.1059 -0.3715 0.6832 0.0607 Uiso 1.00 1 c .
H(19) H 0.1646 -0.3054 0.6071 0.0607 Uiso 1.00 1 c .
H(20) H 0.2700 -0.2689 0.7216 0.0779 Uiso 1.00 1 c .
H(21) H 0.1884 -0.1663 0.6947 0.0779 Uiso 1.00 1 c .
H(22) H 0.1333 -0.2336 0.7698 0.0779 Uiso 1.00 1 c .
H(23) H -0.3831 -0.0983 0.7899 0.0461 Uiso 1.00 1 c .
H(24) H -0.4983 -0.0424 0.8497 0.0461 Uiso 1.00 1 c .
H(25) H -0.5904 0.0426 0.7397 0.0608 Uiso 1.00 1 c .
H(26) H -0.4698 0.0010 0.6788 0.0608 Uiso 1.00 1 c .
H(27) H -0.5704 -0.0782 0.7179 0.0608 Uiso 1.00 1 c .
H(28) H -0.5475 0.1032 0.9321 0.0440 Uiso 1.00 1 c .
H(29) H -0.4757 0.1972 0.9692 0.0440 Uiso 1.00 1 c .
H(30) H -0.5516 0.2930 0.8436 0.0548 Uiso 1.00 1 c .
H(31) H -0.6612 0.2107 0.8514 0.0548 Uiso 1.00 1 c .
H(32) H -0.6489 0.2894 0.9238 0.0548 Uiso 1.00 1 c .
H(33) H -0.2775 0.4722 1.0164 0.0464 Uiso 1.00 1 c .
H(34) H -0.2208 0.5842 0.9967 0.0464 Uiso 1.00 1 c .
H(35) H -0.4195 0.5003 0.9074 0.0447 Uiso 1.00 1 c .
H(36) H -0.4528 0.5846 0.9788 0.0447 Uiso 1.00 1 c .
H(37) H -0.3374 0.7089 0.8967 0.0567 Uiso 1.00 1 c .
H(38) H -0.3171 0.6248 0.8244 0.0567 Uiso 1.00 1 c .
H(39) H -0.5754 0.6947 0.8964 0.0818 Uiso 1.00 1 c .
H(40) H -0.5149 0.7427 0.8135 0.0818 Uiso 1.00 1 c .
H(41) H -0.5480 0.6234 0.8177 0.0818 Uiso 1.00 1 c .
H(42) H 0.0228 0.6244 0.9596 0.0499 Uiso 1.00 1 c .
H(43) H 0.1048 0.6229 0.8734 0.0499 Uiso 1.00 1 c .
H(44) H -0.0421 0.6730 0.8823 0.0499 Uiso 1.00 1 c .
H(45) H 0.3620 0.3397 0.3535 0.0603 Uiso 1.00 1 c .
H(46) H 0.4283 0.2241 0.3460 0.0603 Uiso 1.00 1 c .
H(47) H 0.3649 0.2665 0.4317 0.0603 Uiso 1.00 1 c .
H(48) H 0.1586 -0.0121 0.7992 0.0422 Uiso 1.00 1 c .
H(49) H 0.2350 -0.1136 0.9059 0.0615 Uiso 1.00 1 c .
H(50) H 0.2172 -0.0451 1.0385 0.0637 Uiso 1.00 1 c .
H(51) H 0.1243 0.1272 1.0590 0.0596 Uiso 1.00 1 c .
H(52) H 0.0498 0.2216 0.9484 0.0451 Uiso 1.00 1 c .
H(53) H 0.0596 0.6087 0.3907 0.0557 Uiso 1.00 1 c .
H(54) H 0.2233 0.5166 0.4595 0.0505 Uiso 1.00 1 c .
H(55) H 0.1609 0.4068 0.5689 0.0511 Uiso 1.00 1 c .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.284 1.430
;
International Tables for Crystallography
(1992, 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_publ_flag
N(1) Zn(1) N(2) 89.3(1) yes
N(1) Zn(1) N(3) 163.7(1) yes
N(1) Zn(1) N(4) 88.5(1) yes
N(1) Zn(1) N(5) 102.6(1) yes
N(2) Zn(1) N(3) 88.6(1) yes
N(2) Zn(1) N(4) 162.4(1) yes
N(2) Zn(1) N(5) 98.2(1) yes
N(3) Zn(1) N(4) 88.6(1) yes
N(3) Zn(1) N(5) 93.7(1) yes
N(4) Zn(1) N(5) 99.3(1) yes
C(27) O(1) C(42) 111.1(3) yes
C(1) N(1) C(4) 107.0(3) yes
C(1) N(1) Zn(1) 127.1(2) yes
C(4) N(1) Zn(1) 125.5(2) yes
C(6) N(2) C(9) 105.7(3) yes
C(6) N(2) Zn(1) 126.8(2) yes
C(9) N(2) Zn(1) 126.9(2) yes
C(11) N(3) C(14) 107.0(3) yes
C(11) N(3) Zn(1) 125.9(2) yes
C(14) N(3) Zn(1) 126.2(3) yes
C(16) N(4) C(19) 105.8(3) yes
C(16) N(4) Zn(1) 126.8(3) yes
C(19) N(4) Zn(1) 127.2(2) yes
C(43) N(5) C(47) 117.8(4) yes
C(43) N(5) Zn(1) 121.5(3) yes
C(47) N(5) Zn(1) 120.6(3) yes
C(2) C(1) C(20) 126.0(3) yes
C(2) C(1) N(1) 109.6(3) yes
C(20) C(1) N(1) 124.3(3) yes
C(3) C(2) C(21) 114.8(3) yes
C(3) C(2) C(1) 106.3(3) yes
C(21) C(2) C(1) 138.8(3) yes
C(4) C(3) C(24) 136.6(3) yes
C(4) C(3) C(2) 108.3(3) yes
C(24) C(3) C(2) 115.0(3) yes
C(5) C(4) N(1) 125.6(3) yes
C(5) C(4) C(3) 125.7(3) yes
N(1) C(4) C(3) 108.8(3) yes
C(6) C(5) H(1) 116.1 no
C(6) C(5) C(4) 127.7(3) yes
H(1) C(5) C(4) 116.1 no
C(7) C(6) N(2) 110.1(3) yes
C(7) C(6) C(5) 126.3(3) yes
N(2) C(6) C(5) 123.5(3) yes
C(8) C(7) C(28) 127.8(4) yes
C(8) C(7) C(6) 107.6(3) yes
C(28) C(7) C(6) 124.5(4) yes
C(9) C(8) C(29) 125.1(3) yes
C(9) C(8) C(7) 106.1(3) yes
C(29) C(8) C(7) 128.8(4) yes
C(10) C(9) N(2) 124.0(3) yes
C(10) C(9) C(8) 125.5(3) yes
N(2) C(9) C(8) 110.5(3) yes
C(11) C(10) H(2) 116.5 no
C(11) C(10) C(9) 127.0(4) yes
H(2) C(10) C(9) 116.5 no
C(12) C(11) N(3) 110.3(3) yes
C(12) C(11) C(10) 124.3(4) yes
N(3) C(11) C(10) 125.5(3) yes
C(13) C(12) C(33) 128.1(3) yes
C(13) C(12) C(11) 106.4(3) yes
C(33) C(12) C(11) 125.4(4) yes
C(14) C(13) C(35) 124.7(4) yes
C(14) C(13) C(12) 106.6(3) yes
C(35) C(13) C(12) 128.7(4) yes
C(15) C(14) N(3) 125.1(3) yes
C(15) C(14) C(13) 125.3(3) yes
N(3) C(14) C(13) 109.7(3) yes
C(16) C(15) H(3) 116.2 no
C(16) C(15) C(14) 127.5(3) yes
H(3) C(15) C(14) 116.2 no
C(17) C(16) N(4) 110.9(3) yes
C(17) C(16) C(15) 125.4(3) yes
N(4) C(16) C(15) 123.7(3) yes
C(18) C(17) C(37) 127.0(4) yes
C(18) C(17) C(16) 106.9(3) yes
C(37) C(17) C(16) 126.1(4) yes
C(19) C(18) C(41) 125.3(3) yes
C(19) C(18) C(17) 106.2(3) yes
C(41) C(18) C(17) 128.5(4) yes
C(20) C(19) N(4) 124.3(3) yes
C(20) C(19) C(18) 125.5(3) yes
N(4) C(19) C(18) 110.2(3) yes
H(4) C(20) C(1) 116.4 no
H(4) C(20) C(19) 116.4 no
C(1) C(20) C(19) 127.2(3) yes
C(22) C(21) C(26) 105.2(3) yes
C(22) C(21) H(5) 113.0 no
C(22) C(21) C(2) 106.7(3) yes
C(26) C(21) H(5) 113.0 no
C(26) C(21) C(2) 105.4(3) yes
H(5) C(21) C(2) 113.0 no
C(23) C(22) C(21) 113.4(3) yes
C(24) C(23) C(27) 126.1(3) yes
C(24) C(23) C(22) 113.9(3) yes
C(27) C(23) C(22) 119.9(3) yes
C(25) C(24) H(6) 112.9 no
C(25) C(24) C(3) 105.5(3) yes
C(25) C(24) C(23) 106.0(3) yes
H(6) C(24) C(3) 112.9 no
H(6) C(24) C(23) 112.9 no
C(3) C(24) C(23) 106.0(3) yes
C(26) C(25) H(7) 109.3 no
C(26) C(25) H(8) 109.3 no
C(26) C(25) C(24) 110.3(3) yes
H(7) C(25) H(8) 109.5 no
H(7) C(25) C(24) 109.3 no
H(8) C(25) C(24) 109.3 no
H(9) C(26) H(10) 109.5 no
H(9) C(26) C(21) 109.4 no
H(9) C(26) C(25) 109.4 no
H(10) C(26) C(21) 109.4 no
H(10) C(26) C(25) 109.4 no
C(21) C(26) C(25) 109.9(3) yes
O(1) C(27) C(23) 120.0(3) yes
H(11) C(28) H(12) 109.5 no
H(11) C(28) H(13) 109.5 no
H(11) C(28) C(7) 109.5 no
H(12) C(28) H(13) 109.5 no
H(12) C(28) C(7) 109.5 no
H(13) C(28) C(7) 109.5 no
C(30) C(29) H(14) 107.9 no
C(30) C(29) H(15) 107.9 no
C(30) C(29) C(8) 115.7(4) yes
C(51) C(29) C(8) 111(1) yes
H(14) C(29) H(15) 109.5 no
H(14) C(29) C(8) 107.9 no
H(15) C(29) C(8) 107.9 no
C(31) C(30) H(16) 108.3 no
C(31) C(30) H(17) 108.2 no
C(31) C(30) C(29) 114.3(5) yes
H(16) C(30) H(17) 109.4 no
H(16) C(30) C(29) 108.3 no
H(17) C(30) C(29) 108.3 no
C(32) C(31) H(18) 107.9 no
C(32) C(31) H(19) 107.8 no
C(32) C(31) C(30) 115.9(5) yes
H(18) C(31) H(19) 109.5 no
H(18) C(31) C(30) 107.9 no
H(19) C(31) C(30) 107.9 no
H(20) C(32) H(21) 109.5 no
H(20) C(32) H(22) 109.5 no
H(20) C(32) C(31) 109.5 no
H(21) C(32) H(22) 109.5 no
H(21) C(32) C(31) 109.5 no
H(22) C(32) C(31) 109.4 no
C(34) C(33) H(23) 108.7 no
C(34) C(33) H(24) 108.7 no
C(34) C(33) C(12) 112.5(4) yes
H(23) C(33) H(24) 109.5 no
H(23) C(33) C(12) 108.7 no
H(24) C(33) C(12) 108.7 no
H(25) C(34) H(26) 109.5 no
H(25) C(34) H(27) 109.5 no
H(25) C(34) C(33) 109.5 no
H(26) C(34) H(27) 109.5 no
H(26) C(34) C(33) 109.5 no
H(27) C(34) C(33) 109.5 no
C(36) C(35) H(28) 108.9 no
C(36) C(35) H(29) 108.9 no
C(36) C(35) C(13) 111.9(4) yes
H(28) C(35) H(29) 109.5 no
H(28) C(35) C(13) 108.9 no
H(29) C(35) C(13) 108.9 no
H(30) C(36) H(31) 109.5 no
H(30) C(36) H(32) 109.5 no
H(30) C(36) C(35) 109.5 no
H(31) C(36) H(32) 109.5 no
H(31) C(36) C(35) 109.5 no
H(32) C(36) C(35) 109.5 no
C(38) C(37) H(33) 108.3(4) no
C(38) C(37) H(34) 108.3(4) no
C(38) C(37) C(17) 114.2(4) yes
C(53) C(37) C(17) 115.5(7) yes
H(33) C(37) H(34) 109.5 no
H(33) C(37) C(17) 108.3 no
H(34) C(37) C(17) 108.3 no
C(39) C(38) H(35) 108.1 no
C(39) C(38) H(36) 108.1 no
C(39) C(38) C(37) 114.8(5) yes
H(35) C(38) H(36) 109.5 no
H(35) C(38) C(37) 108.1 no
H(36) C(38) C(37) 108.1 no
C(40) C(39) H(37) 110.2 no
C(40) C(39) H(38) 110.2 no
C(40) C(39) C(38) 106.5(6) yes
H(37) C(39) H(38) 109.5 no
H(37) C(39) C(38) 110.2 no
H(38) C(39) C(38) 110.2 no
H(39) C(40) H(40) 109.5 no
H(39) C(40) H(41) 109.5 no
H(39) C(40) C(39) 109.5 no
H(40) C(40) H(41) 109.5 no
H(40) C(40) C(39) 109.5 no
H(41) C(40) C(39) 109.4 no
H(42) C(41) H(43) 109.5 no
H(42) C(41) H(44) 109.5 no
H(42) C(41) C(18) 109.5 no
H(43) C(41) H(44) 109.5 no
H(43) C(41) C(18) 109.5 no
H(44) C(41) C(18) 109.5 no
H(45) C(42) H(46) 109.5 no
H(45) C(42) H(47) 109.5 no
H(45) C(42) O(1) 109.4 no
H(46) C(42) H(47) 109.5 no
H(46) C(42) O(1) 109.5 no
H(47) C(42) O(1) 109.5 no
C(44) C(43) H(48) 118.9 no
C(44) C(43) N(5) 122.3(4) yes
H(48) C(43) N(5) 118.9 no
C(45) C(44) H(49) 120.1 no
C(45) C(44) C(43) 119.7(5) yes
H(49) C(44) C(43) 120.1 no
C(46) C(45) H(50) 120.9 no
C(46) C(45) C(44) 118.2(5) yes
H(50) C(45) C(44) 120.9 no
C(47) C(46) H(51) 120.6 no
C(47) C(46) C(45) 118.7(5) yes
H(51) C(46) C(45) 120.6 no
H(52) C(47) N(5) 118.3 no
H(52) C(47) C(46) 118.3 no
N(5) C(47) C(46) 123.3(4) yes
C(49) C(48) H(53) 119.7 no
C(50) C(49) H(54) 120.6 no
C(50) C(49) C(48) 118.8(4) yes
H(54) C(49) C(48) 120.6 no
H(55) C(50) C(49) 119.7 no
C(52) C(51) C(29) 109(2) yes
C(32) C(52) C(51) 99(2) yes
C(54) C(53) C(37) 111(1) yes
C(40) C(54) C(53) 105(1) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn(1) N(1) 2.052(3) yes
Zn(1) N(2) 2.063(3) yes
Zn(1) N(3) 2.070(3) yes
Zn(1) N(4) 2.070(3) yes
Zn(1) N(5) 2.183(3) yes
O(1) C(27) 1.383(4) yes
O(1) C(42) 1.432(6) yes
N(1) C(1) 1.380(5) yes
N(1) C(4) 1.380(4) yes
N(2) C(6) 1.389(4) yes
N(2) C(9) 1.376(5) yes
N(3) C(11) 1.359(5) yes
N(3) C(14) 1.357(4) yes
N(4) C(16) 1.370(4) yes
N(4) C(19) 1.377(5) yes
N(5) C(43) 1.329(5) yes
N(5) C(47) 1.331(5) yes
C(1) C(2) 1.444(5) yes
C(1) C(20) 1.395(5) yes
C(2) C(3) 1.361(5) yes
C(2) C(21) 1.503(5) yes
C(3) C(4) 1.437(5) yes
C(3) C(24) 1.501(5) yes
C(4) C(5) 1.391(5) yes
C(5) C(6) 1.382(5) yes
C(5) H(1) 0.930 no
C(6) C(7) 1.440(5) yes
C(7) C(8) 1.363(6) yes
C(7) C(28) 1.509(6) yes
C(8) C(9) 1.460(5) yes
C(8) C(29) 1.502(6) yes
C(9) C(10) 1.389(5) yes
C(10) C(11) 1.399(5) yes
C(10) H(2) 0.930 no
C(11) C(12) 1.449(5) yes
C(12) C(13) 1.354(6) yes
C(12) C(33) 1.496(6) yes
C(13) C(14) 1.460(5) yes
C(13) C(35) 1.497(5) yes
C(14) C(15) 1.384(5) yes
C(15) C(16) 1.405(5) yes
C(15) H(3) 0.930 no
C(16) C(17) 1.430(6) yes
C(17) C(18) 1.372(6) yes
C(17) C(37) 1.515(6) yes
C(18) C(19) 1.447(5) yes
C(18) C(41) 1.499(6) yes
C(19) C(20) 1.393(5) yes
C(20) H(4) 0.930 no
C(21) C(22) 1.518(5) yes
C(21) C(26) 1.572(5) yes
C(21) H(5) 0.980 no
C(22) C(23) 1.410(5) yes
C(23) C(24) 1.512(5) yes
C(23) C(27) 1.392(5) yes
C(24) C(25) 1.558(5) yes
C(24) H(6) 0.980 no
C(25) C(26) 1.552(6) yes
C(25) H(7) 0.980 no
C(25) H(8) 0.980 no
C(26) H(9) 0.980 no
C(26) H(10) 0.980 no
C(28) H(11) 0.960 no
C(28) H(12) 0.960 no
C(28) H(13) 0.960 no
C(29) C(30) 1.537(7) yes
C(29) C(51) 1.53(3) yes
C(29) H(14) 0.970 no
C(29) H(15) 0.970 no
C(30) C(31) 1.530(9) yes
C(30) C(51) 0.96 yes
C(30) C(52) 1.22(3) yes
C(30) H(16) 0.970 no
C(30) H(17) 0.970 no
C(31) C(32) 1.494(9) yes
C(31) C(51) 1.18(3) yes
C(31) C(52) 1.00(3) yes
C(31) H(18) 0.970 no
C(31) H(19) 0.970 no
C(32) C(52) 1.58(3) yes
C(32) H(20) 0.960 no
C(32) H(21) 0.960 no
C(32) H(22) 0.960 no
C(33) C(34) 1.527(7) yes
C(33) H(23) 0.970 no
C(33) H(24) 0.970 no
C(34) H(25) 0.960 no
C(34) H(26) 0.960 no
C(34) H(27) 0.960 no
C(35) C(36) 1.526(6) yes
C(35) H(28) 0.970 no
C(35) H(29) 0.970 no
C(36) H(30) 0.960 no
C(36) H(31) 0.960 no
C(36) H(32) 0.960 no
C(37) C(38) 1.556(8) yes
C(37) C(53) 1.53(2) yes
C(37) H(33) 0.970 no
C(37) H(34) 0.970 no
C(38) C(39) 1.51(1) yes
C(38) C(53) 0.87(2) yes
C(38) C(54) 1.14(2) yes
C(38) H(35) 0.970 no
C(38) H(36) 0.970 no
C(39) C(40) 1.55(1) yes
C(39) C(53) 1.23(2) yes
C(39) C(54) 1.06(2) yes
C(39) H(37) 0.970 no
C(39) H(38) 0.970 no
C(40) C(54) 1.60(2) yes
C(40) H(39) 0.960 no
C(40) H(40) 0.960 no
C(40) H(41) 0.960 no
C(41) H(42) 0.960 no
C(41) H(43) 0.960 no
C(41) H(44) 0.960 no
C(42) H(45) 0.960 no
C(42) H(46) 0.960 no
C(42) H(47) 0.960 no
C(43) C(44) 1.388(7) yes
C(43) H(48) 0.930 no
C(44) C(45) 1.375(8) yes
C(44) H(49) 0.930 no
C(45) C(46) 1.377(8) yes
C(45) H(50) 0.930 no
C(46) C(47) 1.385(7) yes
C(46) H(51) 0.930 no
C(47) H(52) 0.930 no
C(48) C(49) 1.382(7) yes
C(48) H(53) 0.930 no
C(49) C(50) 1.385(7) yes
C(49) H(54) 0.930 no
C(50) H(55) 0.930 no
C(51) C(52) 1.54(4) yes
C(53) C(54) 1.54(2) yes
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_publ_flag
N(2) Zn(1) N(1) C(1) 175.6(3) yes
N(2) Zn(1) N(1) C(4) -12.6(3) yes
N(3) Zn(1) N(1) C(1) 92.9(4) yes
N(3) Zn(1) N(1) C(4) -95.3(4) yes
N(4) Zn(1) N(1) C(1) 13.0(3) yes
N(4) Zn(1) N(1) C(4) -175.2(3) yes
N(5) Zn(1) N(1) C(1) -86.2(3) yes
N(5) Zn(1) N(1) C(4) 85.6(3) yes
N(1) Zn(1) N(2) C(6) 12.3(3) yes
N(1) Zn(1) N(2) C(9) -178.5(3) yes
N(3) Zn(1) N(2) C(6) 176.1(3) yes
N(3) Zn(1) N(2) C(9) -14.7(3) yes
N(4) Zn(1) N(2) C(6) 95.3(4) yes
N(4) Zn(1) N(2) C(9) -95.5(4) yes
N(5) Zn(1) N(2) C(6) -90.4(3) yes
N(5) Zn(1) N(2) C(9) 78.9(3) yes
N(1) Zn(1) N(3) C(11) 97.6(4) yes
N(1) Zn(1) N(3) C(14) -95.0(4) yes
N(2) Zn(1) N(3) C(11) 14.9(3) yes
N(2) Zn(1) N(3) C(14) -177.7(3) yes
N(4) Zn(1) N(3) C(11) 177.5(3) yes
N(4) Zn(1) N(3) C(14) -15.1(3) yes
N(5) Zn(1) N(3) C(11) -83.3(3) yes
N(5) Zn(1) N(3) C(14) 84.1(3) yes
N(1) Zn(1) N(4) C(16) 176.6(3) yes
N(1) Zn(1) N(4) C(19) -10.0(3) yes
N(2) Zn(1) N(4) C(16) 93.4(4) yes
N(2) Zn(1) N(4) C(19) -93.2(4) yes
N(3) Zn(1) N(4) C(16) 12.6(3) yes
N(3) Zn(1) N(4) C(19) -174.0(3) yes
N(5) Zn(1) N(4) C(16) -80.9(3) yes
N(5) Zn(1) N(4) C(19) 92.5(3) yes
N(1) Zn(1) N(5) C(43) -86.2(3) yes
N(1) Zn(1) N(5) C(47) 96.7(3) yes
N(2) Zn(1) N(5) C(43) 5.0(3) yes
N(2) Zn(1) N(5) C(47) -172.2(3) yes
N(3) Zn(1) N(5) C(43) 94.0(3) yes
N(3) Zn(1) N(5) C(47) -83.1(3) yes
N(4) Zn(1) N(5) C(43) -176.8(3) yes
N(4) Zn(1) N(5) C(47) 6.1(3) yes
C(42) O(1) C(27) C(23) 83.6(4) yes
Zn(1) N(1) C(1) C(2) 172.1(3) yes
Zn(1) N(1) C(1) C(20) -10.9(5) yes
C(4) N(1) C(1) C(2) -0.9(4) yes
C(4) N(1) C(1) C(20) 176.1(3) yes
Zn(1) N(1) C(4) C(3) -172.2(3) yes
Zn(1) N(1) C(4) C(5) 9.2(5) yes
C(1) N(1) C(4) C(3) 1.0(4) yes
C(1) N(1) C(4) C(5) -177.7(3) yes
Zn(1) N(2) C(6) C(5) -8.0(5) yes
Zn(1) N(2) C(6) C(7) 170.7(3) yes
C(9) N(2) C(6) C(5) -179.1(3) yes
C(9) N(2) C(6) C(7) -0.4(4) yes
Zn(1) N(2) C(9) C(8) -170.7(3) yes
Zn(1) N(2) C(9) C(10) 9.7(5) yes
C(6) N(2) C(9) C(8) 0.4(4) yes
C(6) N(2) C(9) C(10) -179.2(3) yes
Zn(1) N(3) C(11) C(10) -10.5(6) yes
Zn(1) N(3) C(11) C(12) 169.2(3) yes
C(14) N(3) C(11) C(10) -179.9(3) yes
C(14) N(3) C(11) C(12) -0.2(4) yes
Zn(1) N(3) C(14) C(13) -169.5(3) yes
Zn(1) N(3) C(14) C(15) 10.8(5) yes
C(11) N(3) C(14) C(13) -0.1(4) yes
C(11) N(3) C(14) C(15) -179.9(3) yes
Zn(1) N(4) C(16) C(15) -5.5(5) yes
Zn(1) N(4) C(16) C(17) 175.0(3) yes
C(19) N(4) C(16) C(15) 180.0(3) yes
C(19) N(4) C(16) C(17) 0.5(4) yes
Zn(1) N(4) C(19) C(18) -175.2(3) yes
Zn(1) N(4) C(19) C(20) 4.6(5) yes
C(16) N(4) C(19) C(18) -0.7(4) yes
C(16) N(4) C(19) C(20) 179.1(3) yes
Zn(1) N(5) C(43) C(44) -176.7(4) yes
C(47) N(5) C(43) C(44) 0.5(6) yes
Zn(1) N(5) C(47) C(46) 177.0(4) yes
C(43) N(5) C(47) C(46) -0.2(6) yes
N(1) C(1) C(2) C(3) 0.5(4) yes
N(1) C(1) C(2) C(21) 178.4(4) yes
C(20) C(1) C(2) C(3) -176.4(3) yes
C(20) C(1) C(2) C(21) 1.5(7) yes
N(1) C(1) C(20) C(19) 0.4(6) yes
C(2) C(1) C(20) C(19) 176.9(4) yes
C(1) C(2) C(3) C(4) 0.2(4) yes
C(1) C(2) C(3) C(24) 177.9(3) yes
C(21) C(2) C(3) C(4) -178.3(3) yes
C(21) C(2) C(3) C(24) -0.6(5) yes
C(1) C(2) C(21) C(22) -124.4(5) yes
C(1) C(2) C(21) C(26) 124.1(5) yes
C(3) C(2) C(21) C(22) 53.4(4) yes
C(3) C(2) C(21) C(26) -58.1(4) yes
C(2) C(3) C(4) N(1) -0.7(4) yes
C(2) C(3) C(4) C(5) 177.9(3) yes
C(24) C(3) C(4) N(1) -177.8(4) yes
C(24) C(3) C(4) C(5) 0.9(7) yes
C(2) C(3) C(24) C(23) -53.2(4) yes
C(2) C(3) C(24) C(25) 59.0(4) yes
C(4) C(3) C(24) C(23) 123.7(4) yes
C(4) C(3) C(24) C(25) -124.1(4) yes
N(1) C(4) C(5) C(6) 0.5(6) yes
C(3) C(4) C(5) C(6) -178.0(4) yes
C(4) C(5) C(6) N(2) -1.1(6) yes
C(4) C(5) C(6) C(7) -179.5(4) yes
N(2) C(6) C(7) C(8) 0.3(4) yes
N(2) C(6) C(7) C(28) -178.1(4) yes
C(5) C(6) C(7) C(8) 178.9(4) yes
C(5) C(6) C(7) C(28) 0.5(6) yes
C(6) C(7) C(8) C(9) -0.1(4) yes
C(6) C(7) C(8) C(29) -178.7(4) yes
C(28) C(7) C(8) C(9) 178.3(4) yes
C(28) C(7) C(8) C(29) -0.4(7) yes
C(7) C(8) C(9) N(2) -0.2(4) yes
C(7) C(8) C(9) C(10) 179.3(4) yes
C(29) C(8) C(9) N(2) 178.5(4) yes
C(29) C(8) C(9) C(10) -1.9(6) yes
C(7) C(8) C(29) C(30) 105.8(5) yes
C(7) C(8) C(29) C(51) 66(1) yes
C(9) C(8) C(29) C(30) -72.6(5) yes
C(9) C(8) C(29) C(51) -111(1) yes
N(2) C(9) C(10) C(11) 1.4(6) yes
C(8) C(9) C(10) C(11) -178.1(4) yes
C(9) C(10) C(11) N(3) -0.9(7) yes
C(9) C(10) C(11) C(12) 179.5(4) yes
N(3) C(11) C(12) C(13) 0.5(5) yes
N(3) C(11) C(12) C(33) 178.0(4) yes
C(10) C(11) C(12) C(13) -179.9(4) yes
C(10) C(11) C(12) C(33) -2.3(6) yes
C(11) C(12) C(13) C(14) -0.5(4) yes
C(11) C(12) C(13) C(35) 178.5(4) yes
C(33) C(12) C(13) C(14) -178.0(4) yes
C(33) C(12) C(13) C(35) 1.0(7) yes
C(11) C(12) C(33) C(34) -83.6(5) yes
C(13) C(12) C(33) C(34) 93.4(5) yes
C(12) C(13) C(14) N(3) 0.4(4) yes
C(12) C(13) C(14) C(15) -179.8(4) yes
C(35) C(13) C(14) N(3) -178.6(3) yes
C(35) C(13) C(14) C(15) 1.1(6) yes
C(12) C(13) C(35) C(36) -99.0(5) yes
C(14) C(13) C(35) C(36) 79.9(5) yes
N(3) C(14) C(15) C(16) 2.7(7) yes
C(13) C(14) C(15) C(16) -177.0(4) yes
C(14) C(15) C(16) N(4) -5.6(6) yes
C(14) C(15) C(16) C(17) 173.8(4) yes
N(4) C(16) C(17) C(18) -0.1(5) yes
N(4) C(16) C(17) C(37) -178.9(4) yes
C(15) C(16) C(17) C(18) -179.6(4) yes
C(15) C(16) C(17) C(37) 1.7(6) yes
C(16) C(17) C(18) C(19) -0.3(4) yes
C(16) C(17) C(18) C(41) 178.5(4) yes
C(37) C(17) C(18) C(19) 178.4(4) yes
C(37) C(17) C(18) C(41) -2.7(7) yes
C(16) C(17) C(37) C(38) -71.4(6) yes
C(16) C(17) C(37) C(53) -107.6(8) yes
C(18) C(17) C(37) C(38) 110.0(5) yes
C(18) C(17) C(37) C(53) 73.9(9) yes
C(17) C(18) C(19) N(4) 0.7(4) yes
C(17) C(18) C(19) C(20) -179.2(4) yes
C(41) C(18) C(19) N(4) -178.2(3) yes
C(41) C(18) C(19) C(20) 1.9(6) yes
N(4) C(19) C(20) C(1) 2.8(6) yes
C(18) C(19) C(20) C(1) -177.3(4) yes
C(2) C(21) C(22) C(23) -51.1(4) yes
C(26) C(21) C(22) C(23) 60.5(4) yes
C(2) C(21) C(26) C(25) 55.7(4) yes
C(22) C(21) C(26) C(25) -56.8(4) yes
C(21) C(22) C(23) C(24) -2.1(4) yes
C(21) C(22) C(23) C(27) -179.5(3) yes
C(22) C(23) C(24) C(3) 54.0(4) yes
C(22) C(23) C(24) C(25) -57.8(4) yes
C(27) C(23) C(24) C(3) -128.8(3) yes
C(27) C(23) C(24) C(25) 119.4(4) yes
C(22) C(23) C(27) O(1) -178.3(3) yes
C(24) C(23) C(27) O(1) 4.6(5) yes
C(3) C(24) C(25) C(26) -55.2(4) yes
C(23) C(24) C(25) C(26) 56.9(4) yes
C(24) C(25) C(26) C(21) -0.4(4) yes
C(8) C(29) C(30) C(31) -64.5(6) yes
C(8) C(29) C(51) C(52) 66(2) yes
C(29) C(30) C(31) C(32) 80.0(7) yes
C(17) C(37) C(38) C(39) -65.7(7) yes
C(17) C(37) C(53) C(54) 64(1) yes
C(37) C(38) C(39) C(40) -175.2(6) yes
N(5) C(43) C(44) C(45) -0.1(7) yes
C(43) C(44) C(45) C(46) -0.5(8) yes
C(44) C(45) C(46) C(47) 0.7(8) yes
C(45) C(46) C(47) N(5) -0.4(8) yes
C(29) C(51) C(52) C(32) -106(2) yes
C(37) C(53) C(54) C(40) 175(1) yes
