#------------------------------------------------------------------------------
#$Date: 2018-09-09 06:13:30 +0300 (Sun, 09 Sep 2018) $
#$Revision: 210622 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/36/7113614.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_7113614
loop_
_publ_author_name
'Mizukami, Shin'
'Houjou, Hirohiko'
'Nagawa, Yoshinobu'
'Kanesato, Masatoshi'
_publ_section_title
;
 First helical zinc(II) complex with a salen ligand
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   10
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1148
_journal_page_last               1149
_journal_paper_doi               10.1039/b301099f
_journal_year                    2003
_chemical_formula_moiety         'C48 H60 N4 O4 Zn2 '
_chemical_formula_sum            'C48 H60 N4 O4 Zn2'
_chemical_formula_weight         887.79
_chemical_melting_point          ?
_chemical_name_common            'A dizinc complex of tBu-salen'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.9037(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3432(3)
_cell_length_b                   16.2924(3)
_cell_length_c                   24.4065(6)
_cell_measurement_reflns_used    42627
_cell_measurement_temperature    193.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     4509.95(18)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    DirectMethod
_diffrn_measured_fraction_theta_full 0.9911
_diffrn_measured_fraction_theta_max 0.9911
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            40713
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_preparation       acetonitrile
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6954
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.0048
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.03000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                6474
_reflns_number_total             10256
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_duplicate_entry             7103641
_cod_data_source_file            b301099f.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4510.0(2)
_cod_original_formula_sum        'C48 H60 N4 O4 Zn2 '
_cod_database_code               7113614
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
Zn(1) Zn 0.56211(3) 0.14031(2) 0.13927(2) 0.02762(10) Uani 1.00 d
Zn(2) Zn 0.57548(3) -0.03326(2) 0.24472(2) 0.0312(1) Uani 1.00 d
O(1) O 0.4576(2) 0.2322(1) 0.13587(8) 0.0316(6) Uani 1.00 d
O(2) O 0.5288(2) -0.1343(1) 0.21194(9) 0.0339(6) Uani 1.00 d
O(3) O 0.6642(2) 0.1162(1) 0.08034(9) 0.0320(6) Uani 1.00 d
O(4) O 0.6336(2) -0.0369(1) 0.31863(9) 0.0392(7) Uani 1.00 d
N(1) N 0.6408(2) 0.1712(1) 0.2102(1) 0.0280(7) Uani 1.00 d
N(2) N 0.7150(2) -0.0125(2) 0.1975(1) 0.0282(7) Uani 1.00 d
N(3) N 0.4670(2) 0.0371(2) 0.13460(10) 0.0269(7) Uani 1.00 d
N(4) N 0.4474(2) 0.0476(1) 0.2587(1) 0.0285(7) Uani 1.00 d
C(1) C 0.7412(3) 0.1279(2) 0.2369(1) 0.0361(10) Uani 1.00 d
C(2) C 0.7929(3) 0.0601(2) 0.2020(1) 0.0357(10) Uani 1.00 d
C(3) C 0.6027(3) 0.2339(2) 0.2369(1) 0.0304(9) Uani 1.00 d
C(4) C 0.5059(3) 0.2884(2) 0.2241(1) 0.0295(9) Uani 1.00 d
C(5) C 0.4371(3) 0.2855(2) 0.1745(1) 0.0275(8) Uani 1.00 d
C(6) C 0.3426(3) 0.3431(2) 0.1676(1) 0.0300(9) Uani 1.00 d
C(7) C 0.3248(3) 0.3999(2) 0.2086(1) 0.042(1) Uani 1.00 d
C(8) C 0.3931(3) 0.4040(2) 0.2563(2) 0.048(1) Uani 1.00 d
C(9) C 0.4824(3) 0.3487(2) 0.2640(1) 0.041(1) Uani 1.00 d
C(10) C 0.2627(3) 0.3397(2) 0.1161(1) 0.0337(9) Uani 1.00 d
C(11) C 0.1994(3) 0.2572(2) 0.1128(1) 0.045(1) Uani 1.00 d
C(12) C 0.3364(3) 0.3529(2) 0.0641(1) 0.047(1) Uani 1.00 d
C(13) C 0.1679(3) 0.4067(2) 0.1167(2) 0.052(1) Uani 1.00 d
C(14) C 0.7492(3) -0.0699(2) 0.1649(1) 0.0277(8) Uani 1.00 d
C(15) C 0.6988(3) -0.1495(2) 0.1552(1) 0.0263(8) Uani 1.00 d
C(16) C 0.5915(3) -0.1788(2) 0.1785(1) 0.0263(8) Uani 1.00 d
C(17) C 0.5496(3) -0.2584(2) 0.1637(1) 0.0329(9) Uani 1.00 d
C(18) C 0.6178(3) -0.3046(2) 0.1286(2) 0.045(1) Uani 1.00 d
C(19) C 0.7232(3) -0.2765(2) 0.1062(1) 0.045(1) Uani 1.00 d
C(20) C 0.7617(3) -0.1999(2) 0.1191(1) 0.0339(9) Uani 1.00 d
C(21) C 0.4333(3) -0.2923(2) 0.1867(1) 0.039(1) Uani 1.00 d
C(22) C 0.3302(3) -0.2372(2) 0.1703(2) 0.059(1) Uani 1.00 d
C(23) C 0.4398(3) -0.2968(3) 0.2494(2) 0.057(1) Uani 1.00 d
C(24) C 0.4065(4) -0.3788(3) 0.1659(2) 0.079(2) Uani 1.00 d
C(25) C 0.3592(3) 0.0238(2) 0.1657(1) 0.0334(9) Uani 1.00 d
C(26) C 0.3571(3) 0.0735(2) 0.2183(1) 0.0324(9) Uani 1.00 d
C(27) C 0.4937(3) -0.0182(2) 0.0987(1) 0.0282(9) Uani 1.00 d
C(28) C 0.5878(3) -0.0181(2) 0.0599(1) 0.0270(8) Uani 1.00 d
C(29) C 0.6664(3) 0.0485(2) 0.0511(1) 0.0281(9) Uani 1.00 d
C(30) C 0.7525(3) 0.0418(2) 0.0087(1) 0.0324(9) Uani 1.00 d
C(31) C 0.7580(3) -0.0317(2) -0.0197(1) 0.041(1) Uani 1.00 d
C(32) C 0.6824(3) -0.0976(2) -0.0107(1) 0.040(1) Uani 1.00 d
C(33) C 0.5967(3) -0.0901(2) 0.0279(1) 0.0344(10) Uani 1.00 d
C(34) C 0.8335(3) 0.1143(2) -0.0042(1) 0.045(1) Uani 1.00 d
C(35) C 0.9123(3) 0.1356(3) 0.0456(2) 0.057(1) Uani 1.00 d
C(36) C 0.7580(4) 0.1885(2) -0.0204(2) 0.054(1) Uani 1.00 d
C(37) C 0.9143(4) 0.0960(3) -0.0528(2) 0.080(2) Uani 1.00 d
C(38) C 0.4439(3) 0.0835(2) 0.3061(1) 0.0296(9) Uani 1.00 d
C(39) C 0.5123(3) 0.0690(2) 0.3552(1) 0.0295(9) Uani 1.00 d
C(40) C 0.6009(3) 0.0073(2) 0.3603(1) 0.0293(9) Uani 1.00 d
C(41) C 0.6561(3) -0.0067(2) 0.4125(1) 0.0311(9) Uani 1.00 d
C(42) C 0.6188(3) 0.0403(2) 0.4560(1) 0.0360(10) Uani 1.00 d
C(43) C 0.5318(3) 0.1013(2) 0.4512(1) 0.040(1) Uani 1.00 d
C(44) C 0.4804(3) 0.1155(2) 0.4016(1) 0.0346(10) Uani 1.00 d
C(45) C 0.7515(3) -0.0731(2) 0.4188(1) 0.037(1) Uani 1.00 d
C(46) C 0.7991(4) -0.0790(2) 0.4782(2) 0.055(1) Uani 1.00 d
C(47) C 0.7013(4) -0.1575(2) 0.4035(2) 0.055(1) Uani 1.00 d
C(48) C 0.8572(3) -0.0528(2) 0.3826(2) 0.052(1) Uani 1.00 d
H(1) H 0.6477 0.2461 0.2717 0.0368 Uiso 1.00 calc
H(2) H 0.2608 0.4411 0.2027 0.0497 Uiso 1.00 calc
H(3) H 0.3752 0.4447 0.2847 0.0612 Uiso 1.00 calc
H(4) H 0.5322 0.3499 0.2986 0.0454 Uiso 1.00 calc
H(5) H 0.8191 -0.0569 0.1439 0.0309 Uiso 1.00 calc
H(6) H 0.5870 -0.3585 0.1182 0.0559 Uiso 1.00 calc
H(7) H 0.7702 -0.3108 0.0834 0.0502 Uiso 1.00 calc
H(8) H 0.8337 -0.1788 0.1023 0.0403 Uiso 1.00 calc
H(9) H 0.4439 -0.0673 0.0980 0.0347 Uiso 1.00 calc
H(10) H 0.8175 -0.0379 -0.0476 0.0479 Uiso 1.00 calc
H(11) H 0.6893 -0.1490 -0.0317 0.0486 Uiso 1.00 calc
H(12) H 0.5436 -0.1356 0.0348 0.0386 Uiso 1.00 calc
H(13) H 0.3864 0.1272 0.3087 0.0372 Uiso 1.00 calc
H(14) H 0.6522 0.0295 0.4920 0.0453 Uiso 1.00 calc
H(15) H 0.5072 0.1329 0.4828 0.0488 Uiso 1.00 calc
H(16) H 0.4208 0.1592 0.3974 0.0396 Uiso 1.00 calc
H(17) H 0.7995 0.1667 0.2473 0.0427 Uiso 1.00 calc
H(18) H 0.7122 0.1029 0.2708 0.0427 Uiso 1.00 calc
H(19) H 0.8674 0.0449 0.2170 0.0454 Uiso 1.00 calc
H(20) H 0.8045 0.0830 0.1662 0.0454 Uiso 1.00 calc
H(21) H 0.2901 0.0370 0.1432 0.0396 Uiso 1.00 calc
H(22) H 0.3509 -0.0337 0.1755 0.0396 Uiso 1.00 calc
H(23) H 0.2788 0.0692 0.2347 0.0364 Uiso 1.00 calc
H(24) H 0.3665 0.1307 0.2090 0.0364 Uiso 1.00 calc
H(25) H 0.1516 0.2493 0.1441 0.0496 Uiso 1.00 calc
H(26) H 0.1517 0.2530 0.0806 0.0496 Uiso 1.00 calc
H(27) H 0.2567 0.2130 0.1122 0.0496 Uiso 1.00 calc
H(28) H 0.3954 0.3108 0.0610 0.0537 Uiso 1.00 calc
H(29) H 0.2856 0.3475 0.0314 0.0537 Uiso 1.00 calc
H(30) H 0.3719 0.4045 0.0633 0.0537 Uiso 1.00 calc
H(31) H 0.2048 0.4593 0.1181 0.0572 Uiso 1.00 calc
H(32) H 0.1209 0.4036 0.0838 0.0572 Uiso 1.00 calc
H(33) H 0.1196 0.3997 0.1473 0.0572 Uiso 1.00 calc
H(34) H 0.3462 -0.1841 0.1865 0.0675 Uiso 1.00 calc
H(35) H 0.3266 -0.2325 0.1324 0.0675 Uiso 1.00 calc
H(36) H 0.2602 -0.2581 0.1848 0.0675 Uiso 1.00 calc
H(37) H 0.3640 -0.3188 0.2635 0.0656 Uiso 1.00 calc
H(38) H 0.4990 -0.3332 0.2611 0.0656 Uiso 1.00 calc
H(39) H 0.4496 -0.2446 0.2650 0.0656 Uiso 1.00 calc
H(40) H 0.3332 -0.3992 0.1823 0.0857 Uiso 1.00 calc
H(41) H 0.3939 -0.3794 0.1273 0.0857 Uiso 1.00 calc
H(42) H 0.4672 -0.4151 0.1759 0.0857 Uiso 1.00 calc
H(43) H 0.9588 0.0905 0.0562 0.0649 Uiso 1.00 calc
H(44) H 0.9625 0.1817 0.0379 0.0649 Uiso 1.00 calc
H(45) H 0.8636 0.1515 0.0762 0.0649 Uiso 1.00 calc
H(46) H 0.8100 0.2347 -0.0283 0.0603 Uiso 1.00 calc
H(47) H 0.7141 0.1761 -0.0520 0.0603 Uiso 1.00 calc
H(48) H 0.7094 0.2037 0.0087 0.0603 Uiso 1.00 calc
H(49) H 0.9651 0.0515 -0.0469 0.0874 Uiso 1.00 calc
H(50) H 0.8681 0.0858 -0.0861 0.0874 Uiso 1.00 calc
H(51) H 0.9641 0.1439 -0.0620 0.0874 Uiso 1.00 calc
H(52) H 0.7338 -0.0919 0.5028 0.0695 Uiso 1.00 calc
H(53) H 0.8562 -0.1199 0.4824 0.0695 Uiso 1.00 calc
H(54) H 0.8296 -0.0272 0.4896 0.0695 Uiso 1.00 calc
H(55) H 0.6382 -0.1729 0.4292 0.0601 Uiso 1.00 calc
H(56) H 0.6708 -0.1609 0.3682 0.0601 Uiso 1.00 calc
H(57) H 0.7609 -0.2002 0.4088 0.0601 Uiso 1.00 calc
H(58) H 0.9154 -0.0963 0.3865 0.0598 Uiso 1.00 calc
H(59) H 0.8331 -0.0510 0.3451 0.0598 Uiso 1.00 calc
H(60) H 0.8909 -0.0032 0.3935 0.0598 Uiso 1.00 calc
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 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Zn Zn 0.284 1.430
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) Zn(1) O(3) 120.91(9) 1_555 1_555 yes
O(1) Zn(1) N(1) 96.21(9) 1_555 1_555 yes
O(1) Zn(1) N(3) 108.83(9) 1_555 1_555 yes
O(3) Zn(1) N(1) 115.99(10) 1_555 1_555 yes
O(3) Zn(1) N(3) 96.76(9) 1_555 1_555 yes
N(1) Zn(1) N(3) 119.60(10) 1_555 1_555 yes
O(2) Zn(2) O(4) 117.36(9) 1_555 1_555 yes
O(2) Zn(2) N(2) 96.95(9) 1_555 1_555 yes
O(2) Zn(2) N(4) 116.46(10) 1_555 1_555 yes
O(4) Zn(2) N(2) 106.54(10) 1_555 1_555 yes
O(4) Zn(2) N(4) 95.72(10) 1_555 1_555 yes
N(2) Zn(2) N(4) 124.9(1) 1_555 1_555 yes
Zn(1) O(1) C(5) 127.3(2) 1_555 1_555 yes
Zn(2) O(2) C(16) 126.2(2) 1_555 1_555 yes
Zn(1) O(3) C(29) 126.9(2) 1_555 1_555 yes
Zn(2) O(4) C(40) 128.3(2) 1_555 1_555 yes
Zn(1) N(1) C(1) 126.2(2) 1_555 1_555 yes
Zn(1) N(1) C(3) 119.3(2) 1_555 1_555 yes
C(1) N(1) C(3) 114.6(3) 1_555 1_555 yes
Zn(2) N(2) C(2) 124.7(2) 1_555 1_555 yes
Zn(2) N(2) C(14) 118.8(2) 1_555 1_555 yes
C(2) N(2) C(14) 116.1(3) 1_555 1_555 yes
Zn(1) N(3) C(25) 123.2(2) 1_555 1_555 yes
Zn(1) N(3) C(27) 119.4(2) 1_555 1_555 yes
C(25) N(3) C(27) 117.0(3) 1_555 1_555 yes
Zn(2) N(4) C(26) 125.1(2) 1_555 1_555 yes
Zn(2) N(4) C(38) 118.9(2) 1_555 1_555 yes
C(26) N(4) C(38) 115.9(3) 1_555 1_555 yes
N(1) C(1) C(2) 113.7(3) 1_555 1_555 yes
N(2) C(2) C(1) 112.8(3) 1_555 1_555 yes
N(1) C(3) C(4) 129.6(3) 1_555 1_555 yes
C(3) C(4) C(5) 124.5(3) 1_555 1_555 yes
C(3) C(4) C(9) 115.5(3) 1_555 1_555 yes
C(5) C(4) C(9) 120.0(3) 1_555 1_555 yes
O(1) C(5) C(4) 122.2(3) 1_555 1_555 yes
O(1) C(5) C(6) 119.4(3) 1_555 1_555 yes
C(4) C(5) C(6) 118.4(3) 1_555 1_555 yes
C(5) C(6) C(7) 118.1(3) 1_555 1_555 yes
C(5) C(6) C(10) 120.2(3) 1_555 1_555 yes
C(7) C(6) C(10) 121.7(3) 1_555 1_555 yes
C(6) C(7) C(8) 123.6(3) 1_555 1_555 yes
C(7) C(8) C(9) 119.0(3) 1_555 1_555 yes
C(4) C(9) C(8) 120.8(3) 1_555 1_555 yes
C(6) C(10) C(11) 110.1(3) 1_555 1_555 yes
C(6) C(10) C(12) 110.3(3) 1_555 1_555 yes
C(6) C(10) C(13) 111.8(3) 1_555 1_555 yes
C(11) C(10) C(12) 109.9(3) 1_555 1_555 yes
C(11) C(10) C(13) 107.3(3) 1_555 1_555 yes
C(12) C(10) C(13) 107.3(3) 1_555 1_555 yes
N(2) C(14) C(15) 129.2(3) 1_555 1_555 yes
C(14) C(15) C(16) 125.0(3) 1_555 1_555 yes
C(14) C(15) C(20) 115.2(3) 1_555 1_555 yes
C(16) C(15) C(20) 119.7(3) 1_555 1_555 yes
O(2) C(16) C(15) 122.4(3) 1_555 1_555 yes
O(2) C(16) C(17) 118.6(3) 1_555 1_555 yes
C(15) C(16) C(17) 119.0(3) 1_555 1_555 yes
C(16) C(17) C(18) 117.6(3) 1_555 1_555 yes
C(16) C(17) C(21) 121.2(3) 1_555 1_555 yes
C(18) C(17) C(21) 121.2(3) 1_555 1_555 yes
C(17) C(18) C(19) 123.5(3) 1_555 1_555 yes
C(18) C(19) C(20) 119.0(3) 1_555 1_555 yes
C(15) C(20) C(19) 121.2(3) 1_555 1_555 yes
C(17) C(21) C(22) 110.5(3) 1_555 1_555 yes
C(17) C(21) C(23) 110.6(3) 1_555 1_555 yes
C(17) C(21) C(24) 112.1(3) 1_555 1_555 yes
C(22) C(21) C(23) 108.4(3) 1_555 1_555 yes
C(22) C(21) C(24) 108.0(3) 1_555 1_555 yes
C(23) C(21) C(24) 107.1(3) 1_555 1_555 yes
N(3) C(25) C(26) 112.6(3) 1_555 1_555 yes
N(4) C(26) C(25) 113.2(3) 1_555 1_555 yes
N(3) C(27) C(28) 128.9(3) 1_555 1_555 yes
C(27) C(28) C(29) 125.0(3) 1_555 1_555 yes
C(27) C(28) C(33) 114.9(3) 1_555 1_555 yes
C(29) C(28) C(33) 120.1(3) 1_555 1_555 yes
O(3) C(29) C(28) 122.8(3) 1_555 1_555 yes
O(3) C(29) C(30) 118.3(3) 1_555 1_555 yes
C(28) C(29) C(30) 118.9(3) 1_555 1_555 yes
C(29) C(30) C(31) 117.6(3) 1_555 1_555 yes
C(29) C(30) C(34) 120.2(3) 1_555 1_555 yes
C(31) C(30) C(34) 122.2(3) 1_555 1_555 yes
C(30) C(31) C(32) 123.7(3) 1_555 1_555 yes
C(31) C(32) C(33) 118.9(3) 1_555 1_555 yes
C(28) C(33) C(32) 120.7(3) 1_555 1_555 yes
C(30) C(34) C(35) 110.9(3) 1_555 1_555 yes
C(30) C(34) C(36) 109.1(3) 1_555 1_555 yes
C(30) C(34) C(37) 111.9(3) 1_555 1_555 yes
C(35) C(34) C(36) 110.1(3) 1_555 1_555 yes
C(35) C(34) C(37) 107.9(3) 1_555 1_555 yes
C(36) C(34) C(37) 106.9(3) 1_555 1_555 yes
N(4) C(38) C(39) 130.2(3) 1_555 1_555 yes
C(38) C(39) C(40) 124.0(3) 1_555 1_555 yes
C(38) C(39) C(44) 115.9(3) 1_555 1_555 yes
C(40) C(39) C(44) 119.9(3) 1_555 1_555 yes
O(4) C(40) C(39) 122.1(3) 1_555 1_555 yes
O(4) C(40) C(41) 118.8(3) 1_555 1_555 yes
C(39) C(40) C(41) 119.1(3) 1_555 1_555 yes
C(40) C(41) C(42) 117.5(3) 1_555 1_555 yes
C(40) C(41) C(45) 119.9(3) 1_555 1_555 yes
C(42) C(41) C(45) 122.6(3) 1_555 1_555 yes
C(41) C(42) C(43) 123.5(3) 1_555 1_555 yes
C(42) C(43) C(44) 119.2(3) 1_555 1_555 yes
C(39) C(44) C(43) 120.7(3) 1_555 1_555 yes
C(41) C(45) C(46) 111.9(3) 1_555 1_555 yes
C(41) C(45) C(47) 110.5(3) 1_555 1_555 yes
C(41) C(45) C(48) 110.3(3) 1_555 1_555 yes
C(46) C(45) C(47) 107.3(3) 1_555 1_555 yes
C(46) C(45) C(48) 106.7(3) 1_555 1_555 yes
C(47) C(45) C(48) 110.1(3) 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn(1) O(1) 1.912(2) yes
Zn(1) O(3) 1.902(2) yes
Zn(1) N(1) 2.000(2) yes
Zn(1) N(3) 2.000(3) yes
Zn(2) O(2) 1.902(2) yes
Zn(2) O(4) 1.911(2) yes
Zn(2) N(2) 2.001(3) yes
Zn(2) N(4) 1.995(2) yes
O(1) C(5) 1.306(3) yes
O(2) C(16) 1.310(3) yes
O(3) C(29) 1.314(3) yes
O(4) C(40) 1.304(3) yes
N(1) C(1) 1.482(4) yes
N(1) C(3) 1.289(4) yes
N(2) C(2) 1.480(4) yes
N(2) C(14) 1.291(4) yes
N(3) C(25) 1.466(4) yes
N(3) C(27) 1.296(4) yes
N(4) C(26) 1.474(4) yes
N(4) C(38) 1.296(4) yes
C(1) C(2) 1.519(4) yes
C(3) C(4) 1.443(4) yes
C(4) C(5) 1.429(4) yes
C(4) C(9) 1.411(4) yes
C(5) C(6) 1.433(4) yes
C(6) C(7) 1.380(4) yes
C(6) C(10) 1.540(4) yes
C(7) C(8) 1.390(5) yes
C(8) C(9) 1.366(5) yes
C(10) C(11) 1.526(5) yes
C(10) C(12) 1.544(4) yes
C(10) C(13) 1.533(4) yes
C(14) C(15) 1.435(4) yes
C(15) C(16) 1.434(4) yes
C(15) C(20) 1.407(4) yes
C(16) C(17) 1.425(4) yes
C(17) C(18) 1.386(4) yes
C(17) C(21) 1.544(4) yes
C(18) C(19) 1.400(5) yes
C(19) C(20) 1.356(5) yes
C(21) C(22) 1.523(5) yes
C(21) C(23) 1.533(5) yes
C(21) C(24) 1.527(5) yes
C(25) C(26) 1.516(4) yes
C(27) C(28) 1.439(4) yes
C(28) C(29) 1.422(4) yes
C(28) C(33) 1.413(4) yes
C(29) C(30) 1.439(4) yes
C(30) C(31) 1.384(4) yes
C(30) C(34) 1.533(5) yes
C(31) C(32) 1.394(5) yes
C(32) C(33) 1.371(5) yes
C(34) C(35) 1.536(5) yes
C(34) C(36) 1.530(5) yes
C(34) C(37) 1.540(5) yes
C(38) C(39) 1.438(4) yes
C(39) C(40) 1.425(4) yes
C(39) C(44) 1.415(4) yes
C(40) C(41) 1.431(4) yes
C(41) C(42) 1.379(4) yes
C(41) C(45) 1.536(4) yes
C(42) C(43) 1.405(5) yes
C(43) C(44) 1.354(4) yes
C(45) C(46) 1.542(5) yes
C(45) C(47) 1.532(5) yes
C(45) C(48) 1.536(5) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
N(3) C(32) 3.581(4) 3_655
C(13) C(39) 3.418(5) 2_555
C(13) C(40) 3.515(5) 2_555
C(27) C(32) 3.468(4) 3_655
C(27) C(31) 3.516(4) 3_655
C(28) C(33) 3.456(4) 3_655
C(28) C(28) 3.560(6) 3_655
C(29) C(33) 3.593(4) 3_655
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn(1) O(1) C(5) C(4) 9.3(4) 1_555 1_555 1_555 1_555 yes
Zn(1) O(1) C(5) C(6) -170.4(2) 1_555 1_555 1_555 1_555 yes
Zn(1) O(3) C(29) C(28) 0.8(4) 1_555 1_555 1_555 1_555 yes
Zn(1) O(3) C(29) C(30) -178.9(2) 1_555 1_555 1_555 1_555 yes
Zn(1) N(1) C(1) C(2) 6.8(4) 1_555 1_555 1_555 1_555 yes
Zn(1) N(1) C(3) C(4) 1.1(5) 1_555 1_555 1_555 1_555 yes
Zn(1) N(3) C(25) C(26) -26.5(3) 1_555 1_555 1_555 1_555 yes
Zn(1) N(3) C(27) C(28) 1.3(4) 1_555 1_555 1_555 1_555 yes
Zn(2) O(2) C(16) C(15) -10.1(4) 1_555 1_555 1_555 1_555 yes
Zn(2) O(2) C(16) C(17) 171.4(2) 1_555 1_555 1_555 1_555 yes
Zn(2) O(4) C(40) C(39) -0.8(4) 1_555 1_555 1_555 1_555 yes
Zn(2) O(4) C(40) C(41) 179.3(2) 1_555 1_555 1_555 1_555 yes
Zn(2) N(2) C(2) C(1) -13.5(4) 1_555 1_555 1_555 1_555 yes
Zn(2) N(2) C(14) C(15) 2.1(4) 1_555 1_555 1_555 1_555 yes
Zn(2) N(4) C(26) C(25) 8.0(4) 1_555 1_555 1_555 1_555 yes
Zn(2) N(4) C(38) C(39) -7.5(4) 1_555 1_555 1_555 1_555 yes
O(1) Zn(1) O(3) C(29) -120.0(2) 1_555 1_555 1_555 1_555 yes
O(1) Zn(1) N(1) C(1) -175.6(2) 1_555 1_555 1_555 1_555 yes
O(1) Zn(1) N(1) C(3) 5.1(2) 1_555 1_555 1_555 1_555 yes
O(1) Zn(1) N(3) C(25) -44.9(2) 1_555 1_555 1_555 1_555 yes
O(1) Zn(1) N(3) C(27) 128.1(2) 1_555 1_555 1_555 1_555 yes
O(1) C(5) C(4) C(3) -0.4(5) 1_555 1_555 1_555 1_555 yes
O(1) C(5) C(4) C(9) 178.2(3) 1_555 1_555 1_555 1_555 yes
O(1) C(5) C(6) C(7) -178.5(3) 1_555 1_555 1_555 1_555 yes
O(1) C(5) C(6) C(10) 2.4(4) 1_555 1_555 1_555 1_555 yes
O(2) Zn(2) O(4) C(40) -129.2(3) 1_555 1_555 1_555 1_555 yes
O(2) Zn(2) N(2) C(2) 179.5(2) 1_555 1_555 1_555 1_555 yes
O(2) Zn(2) N(2) C(14) -8.9(2) 1_555 1_555 1_555 1_555 yes
O(2) Zn(2) N(4) C(26) -49.5(3) 1_555 1_555 1_555 1_555 yes
O(2) Zn(2) N(4) C(38) 133.3(2) 1_555 1_555 1_555 1_555 yes
O(2) C(16) C(15) C(14) -0.6(5) 1_555 1_555 1_555 1_555 yes
O(2) C(16) C(15) C(20) -179.5(3) 1_555 1_555 1_555 1_555 yes
O(2) C(16) C(17) C(18) -179.5(3) 1_555 1_555 1_555 1_555 yes
O(2) C(16) C(17) C(21) -0.3(4) 1_555 1_555 1_555 1_555 yes
O(3) Zn(1) O(1) C(5) -135.8(2) 1_555 1_555 1_555 1_555 yes
O(3) Zn(1) N(1) C(1) -46.7(3) 1_555 1_555 1_555 1_555 yes
O(3) Zn(1) N(1) C(3) 134.0(2) 1_555 1_555 1_555 1_555 yes
O(3) Zn(1) N(3) C(25) -170.8(2) 1_555 1_555 1_555 1_555 yes
O(3) Zn(1) N(3) C(27) 2.1(2) 1_555 1_555 1_555 1_555 yes
O(3) C(29) C(28) C(27) 3.7(5) 1_555 1_555 1_555 1_555 yes
O(3) C(29) C(28) C(33) -178.3(3) 1_555 1_555 1_555 1_555 yes
O(3) C(29) C(30) C(31) 176.4(3) 1_555 1_555 1_555 1_555 yes
O(3) C(29) C(30) C(34) -3.9(4) 1_555 1_555 1_555 1_555 yes
O(4) Zn(2) O(2) C(16) -99.4(2) 1_555 1_555 1_555 1_555 yes
O(4) Zn(2) N(2) C(2) -59.2(2) 1_555 1_555 1_555 1_555 yes
O(4) Zn(2) N(2) C(14) 112.4(2) 1_555 1_555 1_555 1_555 yes
O(4) Zn(2) N(4) C(26) -173.9(2) 1_555 1_555 1_555 1_555 yes
O(4) Zn(2) N(4) C(38) 8.9(2) 1_555 1_555 1_555 1_555 yes
O(4) C(40) C(39) C(38) 5.7(5) 1_555 1_555 1_555 1_555 yes
O(4) C(40) C(39) C(44) -179.8(3) 1_555 1_555 1_555 1_555 yes
O(4) C(40) C(41) C(42) -179.2(3) 1_555 1_555 1_555 1_555 yes
O(4) C(40) C(41) C(45) -0.2(4) 1_555 1_555 1_555 1_555 yes
N(1) Zn(1) O(1) C(5) -10.5(3) 1_555 1_555 1_555 1_555 yes
N(1) Zn(1) O(3) C(29) 124.4(2) 1_555 1_555 1_555 1_555 yes
N(1) Zn(1) N(3) C(25) 64.1(2) 1_555 1_555 1_555 1_555 yes
N(1) Zn(1) N(3) C(27) -123.0(2) 1_555 1_555 1_555 1_555 yes
N(1) C(1) C(2) N(2) -72.0(4) 1_555 1_555 1_555 1_555 yes
N(1) C(3) C(4) C(5) -5.2(5) 1_555 1_555 1_555 1_555 yes
N(1) C(3) C(4) C(9) 176.2(3) 1_555 1_555 1_555 1_555 yes
N(2) Zn(2) O(2) C(16) 13.3(2) 1_555 1_555 1_555 1_555 yes
N(2) Zn(2) O(4) C(40) 123.6(3) 1_555 1_555 1_555 1_555 yes
N(2) Zn(2) N(4) C(26) 71.3(3) 1_555 1_555 1_555 1_555 yes
N(2) Zn(2) N(4) C(38) -105.9(2) 1_555 1_555 1_555 1_555 yes
N(2) C(14) C(15) C(16) 4.7(5) 1_555 1_555 1_555 1_555 yes
N(2) C(14) C(15) C(20) -176.4(3) 1_555 1_555 1_555 1_555 yes
N(3) Zn(1) O(1) C(5) 113.7(2) 1_555 1_555 1_555 1_555 yes
N(3) Zn(1) O(3) C(29) -3.2(2) 1_555 1_555 1_555 1_555 yes
N(3) Zn(1) N(1) C(1) 68.6(3) 1_555 1_555 1_555 1_555 yes
N(3) Zn(1) N(1) C(3) -110.7(2) 1_555 1_555 1_555 1_555 yes
N(3) C(25) C(26) N(4) -66.5(3) 1_555 1_555 1_555 1_555 yes
N(3) C(27) C(28) C(29) -4.9(5) 1_555 1_555 1_555 1_555 yes
N(3) C(27) C(28) C(33) 177.0(3) 1_555 1_555 1_555 1_555 yes
N(4) Zn(2) O(2) C(16) 148.0(2) 1_555 1_555 1_555 1_555 yes
N(4) Zn(2) O(4) C(40) -5.4(3) 1_555 1_555 1_555 1_555 yes
N(4) Zn(2) N(2) C(2) 50.3(3) 1_555 1_555 1_555 1_555 yes
N(4) Zn(2) N(2) C(14) -138.1(2) 1_555 1_555 1_555 1_555 yes
N(4) C(38) C(39) C(40) -0.8(5) 1_555 1_555 1_555 1_555 yes
N(4) C(38) C(39) C(44) -175.6(3) 1_555 1_555 1_555 1_555 yes
C(1) N(1) C(3) C(4) -178.3(3) 1_555 1_555 1_555 1_555 yes
C(1) C(2) N(2) C(14) 174.6(3) 1_555 1_555 1_555 1_555 yes
C(2) N(2) C(14) C(15) 174.5(3) 1_555 1_555 1_555 1_555 yes
C(2) C(1) N(1) C(3) -173.8(3) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(6) 179.3(3) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(9) C(8) 179.8(3) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(6) C(7) 1.8(5) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(6) C(10) -177.3(3) 1_555 1_555 1_555 1_555 yes
C(4) C(9) C(8) C(7) 0.3(6) 1_555 1_555 1_555 1_555 yes
C(5) C(4) C(9) C(8) 1.0(5) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(7) C(8) -0.4(5) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(10) C(11) 61.1(4) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(10) C(12) -60.3(4) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(10) C(13) -179.7(3) 1_555 1_555 1_555 1_555 yes
C(6) C(5) C(4) C(9) -2.1(5) 1_555 1_555 1_555 1_555 yes
C(6) C(7) C(8) C(9) -0.6(6) 1_555 1_555 1_555 1_555 yes
C(7) C(6) C(10) C(11) -117.9(3) 1_555 1_555 1_555 1_555 yes
C(7) C(6) C(10) C(12) 120.7(3) 1_555 1_555 1_555 1_555 yes
C(7) C(6) C(10) C(13) 1.3(5) 1_555 1_555 1_555 1_555 yes
C(8) C(7) C(6) C(10) 178.6(3) 1_555 1_555 1_555 1_555 yes
C(14) C(15) C(16) C(17) 177.9(3) 1_555 1_555 1_555 1_555 yes
C(14) C(15) C(20) C(19) -179.7(3) 1_555 1_555 1_555 1_555 yes
C(15) C(16) C(17) C(18) 2.0(5) 1_555 1_555 1_555 1_555 yes
C(15) C(16) C(17) C(21) -178.8(3) 1_555 1_555 1_555 1_555 yes
C(15) C(20) C(19) C(18) 1.3(5) 1_555 1_555 1_555 1_555 yes
C(16) C(15) C(20) C(19) -0.7(5) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(18) C(19) -1.5(6) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(21) C(22) 60.1(4) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(21) C(23) -60.0(4) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(21) C(24) -179.4(3) 1_555 1_555 1_555 1_555 yes
C(17) C(16) C(15) C(20) -1.0(4) 1_555 1_555 1_555 1_555 yes
C(17) C(18) C(19) C(20) -0.2(6) 1_555 1_555 1_555 1_555 yes
C(18) C(17) C(21) C(22) -120.8(4) 1_555 1_555 1_555 1_555 yes
C(18) C(17) C(21) C(23) 119.2(4) 1_555 1_555 1_555 1_555 yes
C(18) C(17) C(21) C(24) -0.3(5) 1_555 1_555 1_555 1_555 yes
C(19) C(18) C(17) C(21) 179.4(3) 1_555 1_555 1_555 1_555 yes
C(25) N(3) C(27) C(28) 174.7(3) 1_555 1_555 1_555 1_555 yes
C(25) C(26) N(4) C(38) -174.8(3) 1_555 1_555 1_555 1_555 yes
C(26) N(4) C(38) C(39) 175.1(3) 1_555 1_555 1_555 1_555 yes
C(26) C(25) N(3) C(27) 160.4(3) 1_555 1_555 1_555 1_555 yes
C(27) C(28) C(29) C(30) -176.6(3) 1_555 1_555 1_555 1_555 yes
C(27) C(28) C(33) C(32) 179.7(3) 1_555 1_555 1_555 1_555 yes
C(28) C(29) C(30) C(31) -3.3(4) 1_555 1_555 1_555 1_555 yes
C(28) C(29) C(30) C(34) 176.3(3) 1_555 1_555 1_555 1_555 yes
C(28) C(33) C(32) C(31) -2.5(5) 1_555 1_555 1_555 1_555 yes
C(29) C(28) C(33) C(32) 1.6(5) 1_555 1_555 1_555 1_555 yes
C(29) C(30) C(31) C(32) 2.5(5) 1_555 1_555 1_555 1_555 yes
C(29) C(30) C(34) C(35) 62.5(4) 1_555 1_555 1_555 1_555 yes
C(29) C(30) C(34) C(36) -58.9(4) 1_555 1_555 1_555 1_555 yes
C(29) C(30) C(34) C(37) -176.9(3) 1_555 1_555 1_555 1_555 yes
C(30) C(29) C(28) C(33) 1.4(4) 1_555 1_555 1_555 1_555 yes
C(30) C(31) C(32) C(33) 0.4(5) 1_555 1_555 1_555 1_555 yes
C(31) C(30) C(34) C(35) -117.9(4) 1_555 1_555 1_555 1_555 yes
C(31) C(30) C(34) C(36) 120.8(3) 1_555 1_555 1_555 1_555 yes
C(31) C(30) C(34) C(37) 2.7(5) 1_555 1_555 1_555 1_555 yes
C(32) C(31) C(30) C(34) -177.1(3) 1_555 1_555 1_555 1_555 yes
C(38) C(39) C(40) C(41) -174.3(3) 1_555 1_555 1_555 1_555 yes
C(38) C(39) C(44) C(43) 173.9(3) 1_555 1_555 1_555 1_555 yes
C(39) C(40) C(41) C(42) 0.8(4) 1_555 1_555 1_555 1_555 yes
C(39) C(40) C(41) C(45) 179.8(3) 1_555 1_555 1_555 1_555 yes
C(39) C(44) C(43) C(42) 0.8(5) 1_555 1_555 1_555 1_555 yes
C(40) C(39) C(44) C(43) -1.0(5) 1_555 1_555 1_555 1_555 yes
C(40) C(41) C(42) C(43) -1.1(5) 1_555 1_555 1_555 1_555 yes
C(40) C(41) C(45) C(46) -179.6(3) 1_555 1_555 1_555 1_555 yes
C(40) C(41) C(45) C(47) -60.2(4) 1_555 1_555 1_555 1_555 yes
C(40) C(41) C(45) C(48) 61.7(4) 1_555 1_555 1_555 1_555 yes
C(41) C(40) C(39) C(44) 0.2(4) 1_555 1_555 1_555 1_555 yes
C(41) C(42) C(43) C(44) 0.3(5) 1_555 1_555 1_555 1_555 yes
C(42) C(41) C(45) C(46) -0.7(4) 1_555 1_555 1_555 1_555 yes
C(42) C(41) C(45) C(47) 118.8(3) 1_555 1_555 1_555 1_555 yes
C(42) C(41) C(45) C(48) -119.3(3) 1_555 1_555 1_555 1_555 yes
C(43) C(42) C(41) C(45) 180.0(3) 1_555 1_555 1_555 1_555 yes
