#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:22:55 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179107 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/69/4306971.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_4306971
loop_
_publ_author_name
'Claude P. Gros'
'Frédéric Brisach'
'Anastasia Meristoudi'
'Enrique Espinosa'
'Roger Guilard'
'Pierre D. Harvey'
_publ_section_title
;
Modulation of the Singlet-Singlet Through-Space Energy Transfer Rates in
Cofacial Bisporphyrin and Porphyrin-Corrole Dyads
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              125
_journal_page_last               135
_journal_paper_doi               10.1021/ic0613558
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C76 H78 N8 O Zn2'
_chemical_formula_sum            'C76 H78 N8 O Zn2'
_chemical_formula_weight         1250.20
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 125.443(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.8884(2)
_cell_length_b                   14.9206(2)
_cell_length_c                   20.5194(2)
_cell_measurement_reflns_used    15142
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_measurement_wavelength     0.71073
_cell_volume                     6207.86(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28746
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.496(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         16842
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0349P)²+5.5049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                13709
_reflns_number_total             16842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0613558si20061027_033920.cif
_cod_data_source_block           cg026b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        6207.85(11)
_cod_database_code               4306971
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1A Zn 0.14243(3) 0.284558(19) 0.14933(3) 0.02447(13) Uani 1 1 d U . .
O1A O 0.0000 0.0032(3) 0.0000 0.0409(13) Uani 1 2 d S . .
N1A N 0.15495(19) 0.1527(3) 0.1706(2) 0.0265(8) Uani 1 1 d U . .
N2A N 0.1890(2) 0.3100(3) 0.2689(2) 0.0277(10) Uani 1 1 d . . .
N3A N 0.1285(2) 0.4191(3) 0.1301(3) 0.0290(10) Uani 1 1 d . . .
N4A N 0.09076(19) 0.2602(3) 0.0291(2) 0.0259(9) Uani 1 1 d . . .
C1A C 0.1395(2) 0.0811(3) 0.1158(3) 0.0271(10) Uani 1 1 d . . .
C2A C 0.1624(3) -0.0023(3) 0.1569(3) 0.0302(10) Uani 1 1 d . . .
C3A C 0.1878(3) 0.0153(4) 0.2377(3) 0.0320(11) Uani 1 1 d . . .
C4A C 0.1834(2) 0.1080(3) 0.2421(2) 0.0270(10) Uani 1 1 d . . .
C5A C 0.2106(3) 0.1552(4) 0.3162(3) 0.0310(12) Uani 1 1 d . . .
H5A H 0.2291 0.1193 0.3629 0.0472(8) Uiso 1 1 calc R . .
C6A C 0.2125(2) 0.2440(3) 0.3266(3) 0.0263(10) Uani 1 1 d . . .
C7A C 0.2448(2) 0.2915(4) 0.4061(2) 0.0317(11) Uani 1 1 d . . .
C8A C 0.2356(2) 0.3809(3) 0.3908(3) 0.0281(10) Uani 1 1 d U . .
C9A C 0.2016(2) 0.3904(4) 0.3042(3) 0.0264(10) Uani 1 1 d U . .
C10A C 0.1854(2) 0.4717(4) 0.2690(3) 0.0299(10) Uani 1 1 d . . .
H10A H 0.1975 0.5228 0.3024 0.0472(8) Uiso 1 1 calc R . .
C11A C 0.1513(2) 0.4863(3) 0.1855(3) 0.0288(11) Uani 1 1 d . . .
C12A C 0.1327(3) 0.5711(3) 0.1448(3) 0.0335(12) Uani 1 1 d DU . .
C13A C 0.0988(2) 0.5566(4) 0.0638(3) 0.0306(10) Uani 1 1 d U . .
C14A C 0.0953(3) 0.4579(3) 0.0560(3) 0.0294(11) Uani 1 1 d . . .
C15A C 0.0628(3) 0.4137(4) -0.0158(3) 0.0341(12) Uani 1 1 d . . .
H15A H 0.0408 0.4509 -0.0619 0.0472(8) Uiso 1 1 calc R . .
C16A C 0.0577(2) 0.3241(4) -0.0305(3) 0.0295(11) Uani 1 1 d . . .
C17A C 0.0204(2) 0.2850(4) -0.1054(3) 0.0288(9) Uani 1 1 d U . .
C18A C 0.0299(2) 0.1904(4) -0.0965(3) 0.0308(11) Uani 1 1 d . . .
C19A C 0.0763(3) 0.1754(3) -0.0088(3) 0.0283(10) Uani 1 1 d U . .
C20A C 0.1027(2) 0.0948(3) 0.0330(3) 0.0269(10) Uani 1 1 d U . .
C21A C 0.1688(3) -0.0931(3) 0.1293(3) 0.0391(13) Uani 1 1 d . . .
H21A H 0.2025 -0.1283 0.1757 0.0472(8) Uiso 1 1 calc R . .
H21B H 0.1815 -0.0853 0.0926 0.0472(8) Uiso 1 1 calc R . .
H21C H 0.1264 -0.1245 0.1018 0.0472(8) Uiso 1 1 calc R . .
C22A C 0.2095(3) -0.0488(4) 0.3036(3) 0.0399(12) Uani 1 1 d . . .
H22A H 0.2492 -0.0249 0.3536 0.0472(8) Uiso 1 1 calc R . .
H22B H 0.2216 -0.1063 0.2913 0.0472(8) Uiso 1 1 calc R . .
C23A C 0.1557(2) -0.0656(4) 0.3164(3) 0.0438(11) Uani 1 1 d . . .
H23A H 0.1417 -0.0084 0.3254 0.0472(8) Uiso 1 1 calc R . .
H23B H 0.1730 -0.1045 0.3631 0.0472(8) Uiso 1 1 calc R . .
H23C H 0.1180 -0.0948 0.2689 0.0472(8) Uiso 1 1 calc R . .
C24A C 0.2782(2) 0.2399(4) 0.4838(2) 0.0397(13) Uani 1 1 d . . .
H24A H 0.3011 0.2818 0.5289 0.0472(8) Uiso 1 1 calc R . .
H24B H 0.3101 0.1978 0.4876 0.0472(8) Uiso 1 1 calc R . .
H24C H 0.2450 0.2066 0.4853 0.0472(8) Uiso 1 1 calc R . .
C25A C 0.2549(2) 0.4551(3) 0.4505(3) 0.0368(11) Uani 1 1 d U . .
H25A H 0.2969 0.4394 0.5019 0.0472(8) Uiso 1 1 calc R . .
H25B H 0.2619 0.5111 0.4305 0.0472(8) Uiso 1 1 calc R . .
C26A C 0.2032(3) 0.4696(5) 0.4639(4) 0.0648(17) Uani 1 1 d U . .
H26A H 0.1610 0.4819 0.4126 0.0472(8) Uiso 1 1 calc R . .
H26B H 0.2153 0.5207 0.4999 0.0472(8) Uiso 1 1 calc R . .
H26C H 0.1989 0.4158 0.4880 0.0472(8) Uiso 1 1 calc R . .
C27A C 0.1477(3) 0.6608(3) 0.1879(3) 0.0541(15) Uani 1 1 d DU . .
H27A H 0.1940 0.6609 0.2356 0.0472(8) Uiso 1 1 calc R . .
H27B H 0.1428 0.7094 0.1519 0.0472(8) Uiso 1 1 calc R . .
C28A C 0.1033(3) 0.6796(5) 0.2133(4) 0.0793(19) Uani 1 1 d DU . .
H28A H 0.0575 0.6670 0.1689 0.0472(8) Uiso 1 1 calc R . .
H28B H 0.1074 0.7427 0.2288 0.0472(8) Uiso 1 1 calc R . .
H28C H 0.1159 0.6414 0.2590 0.0472(8) Uiso 1 1 calc R . .
C29A C 0.0715(3) 0.6238(4) -0.0007(3) 0.0444(14) Uani 1 1 d . . .
H29A H 0.0879 0.6834 0.0226 0.0472(8) Uiso 1 1 calc R . .
H29B H 0.0232 0.6233 -0.0319 0.0472(8) Uiso 1 1 calc R . .
H29C H 0.0851 0.6094 -0.0357 0.0472(8) Uiso 1 1 calc R . .
C30A C -0.0212(2) 0.3353(4) -0.1843(3) 0.0385(12) Uani 1 1 d U . .
H30A H -0.0541 0.2940 -0.2266 0.0472(8) Uiso 1 1 calc R . .
H30B H -0.0453 0.3845 -0.1792 0.0472(8) Uiso 1 1 calc R . .
C31A C 0.0204(3) 0.3726(5) -0.2070(3) 0.0555(15) Uani 1 1 d U . .
H31A H 0.0568 0.4066 -0.1620 0.0472(8) Uiso 1 1 calc R . .
H31B H -0.0061 0.4125 -0.2531 0.0472(8) Uiso 1 1 calc R . .
H31C H 0.0382 0.3237 -0.2210 0.0472(8) Uiso 1 1 calc R . .
C32A C -0.0018(3) 0.1236(4) -0.1627(3) 0.0425(13) Uani 1 1 d . . .
H32A H -0.0283 0.1549 -0.2141 0.0472(8) Uiso 1 1 calc R . .
H32B H -0.0303 0.0840 -0.1571 0.0472(8) Uiso 1 1 calc R . .
H32C H 0.0323 0.0880 -0.1604 0.0472(8) Uiso 1 1 calc R . .
C33A C 0.0826(2) 0.0106(3) -0.0171(3) 0.0278(10) Uani 1 1 d . . .
C34A C 0.1162(2) -0.0202(4) -0.0488(3) 0.0369(12) Uani 1 1 d . . .
H34A H 0.1514 0.0143 -0.0416 0.0472(8) Uiso 1 1 calc R . .
C35A C 0.0988(2) -0.1002(3) -0.0906(3) 0.0356(11) Uani 1 1 d . . .
H35A H 0.1213 -0.1207 -0.1126 0.0472(8) Uiso 1 1 calc R . .
C36A C 0.0481(2) -0.1496(4) -0.0995(3) 0.0355(11) Uani 1 1 d U . .
H36A H 0.0367 -0.2057 -0.1264 0.0472(8) Uiso 1 1 calc R . .
C37A C 0.0128(2) -0.1189(4) -0.0695(3) 0.0345(11) Uani 1 1 d U . .
H37A H -0.0232 -0.1519 -0.0773 0.0472(8) Uiso 1 1 calc R . .
C38A C 0.0331(2) -0.0375(3) -0.0277(3) 0.0282(10) Uani 1 1 d . . .
Zn1B Zn 0.35752(3) 0.343351(18) 0.35081(3) 0.02421(13) Uani 1 1 d U . .
O1B O 0.5000 0.6246(4) 0.5000 0.0455(14) Uani 1 2 d S . .
N1B N 0.4081(2) 0.3688(3) 0.4698(2) 0.0272(10) Uani 1 1 d . . .
N2B N 0.3713(2) 0.2087(3) 0.3712(3) 0.0253(9) Uani 1 1 d . . .
N3B N 0.31083(18) 0.3194(3) 0.2309(2) 0.0244(9) Uani 1 1 d . . .
N4B N 0.3450(2) 0.4794(3) 0.3312(2) 0.0246(8) Uani 1 1 d U . .
C1B C 0.4237(2) 0.4474(3) 0.5084(3) 0.0257(10) Uani 1 1 d . . .
C2B C 0.4699(2) 0.4341(4) 0.5952(3) 0.0320(11) Uani 1 1 d . . .
C3B C 0.4803(2) 0.3489(4) 0.6083(3) 0.0331(10) Uani 1 1 d . . .
C4B C 0.4410(3) 0.3044(3) 0.5276(3) 0.0285(11) Uani 1 1 d . . .
C5B C 0.4391(3) 0.2102(4) 0.5171(3) 0.0293(11) Uani 1 1 d . . .
H5B H 0.4640 0.1748 0.5642 0.0472(8) Uiso 1 1 calc R . .
C6B C 0.4039(2) 0.1644(3) 0.4440(3) 0.0288(10) Uani 1 1 d . . .
C7B C 0.4013(3) 0.0707(4) 0.4321(3) 0.0369(12) Uani 1 1 d . . .
C8B C 0.3677(3) 0.0526(3) 0.3542(3) 0.0346(12) Uani 1 1 d U . .
C9B C 0.3496(2) 0.1414(4) 0.3156(3) 0.0306(11) Uani 1 1 d U . .
C10B C 0.3159(2) 0.1538(4) 0.2367(3) 0.0310(11) Uani 1 1 d . . .
H10B H 0.3022 0.1006 0.2055 0.0472(8) Uiso 1 1 calc R . .
C11B C 0.2972(3) 0.2366(3) 0.1920(3) 0.0294(11) Uani 1 1 d . . .
C12B C 0.2625(2) 0.2509(4) 0.1082(3) 0.0323(11) Uani 1 1 d U . .
C13B C 0.2565(2) 0.3407(4) 0.0956(2) 0.0270(9) Uani 1 1 d DU . .
C14B C 0.2847(2) 0.3797(3) 0.1692(3) 0.0269(10) Uani 1 1 d . . .
C15B C 0.2902(3) 0.4738(4) 0.1855(3) 0.0277(11) Uani 1 1 d . . .
H15B H 0.2740 0.5121 0.1407 0.0472(8) Uiso 1 1 calc R . .
C16B C 0.3153(2) 0.5153(3) 0.2558(3) 0.0291(11) Uani 1 1 d . . .
C17B C 0.3122(2) 0.6130(3) 0.2656(3) 0.0296(11) Uani 1 1 d . . .
C18B C 0.3344(2) 0.6303(3) 0.3397(3) 0.0311(11) Uani 1 1 d . . .
C19B C 0.3590(2) 0.5428(3) 0.3846(3) 0.0251(10) Uani 1 1 d . . .
C20B C 0.3973(2) 0.5302(3) 0.4689(3) 0.0266(10) Uani 1 1 d . . .
C21B C 0.5048(2) 0.5040(4) 0.6614(3) 0.0386(12) Uani 1 1 d . . .
H21D H 0.5415 0.4758 0.7106 0.0472(8) Uiso 1 1 calc R . .
H21E H 0.4736 0.5293 0.6709 0.0472(8) Uiso 1 1 calc R . .
H21F H 0.5219 0.5518 0.6454 0.0472(8) Uiso 1 1 calc R . .
C22B C 0.5206(2) 0.2934(4) 0.6836(2) 0.0381(12) Uani 1 1 d . . .
H22C H 0.5531 0.3327 0.7284 0.0472(8) Uiso 1 1 calc R . .
H22D H 0.5453 0.2475 0.6762 0.0472(8) Uiso 1 1 calc R . .
C23B C 0.4775(2) 0.2457(4) 0.7063(3) 0.0390(10) Uani 1 1 d . . .
H23D H 0.4518 0.2906 0.7122 0.0472(8) Uiso 1 1 calc R . .
H23E H 0.5063 0.2134 0.7569 0.0472(8) Uiso 1 1 calc R . .
H23F H 0.4475 0.2032 0.6641 0.0472(8) Uiso 1 1 calc R . .
C24B C 0.4315(3) 0.0051(3) 0.5034(4) 0.0407(13) Uani 1 1 d . . .
H24D H 0.4375 -0.0538 0.4873 0.0472(8) Uiso 1 1 calc R . .
H24E H 0.4018 -0.0006 0.5200 0.0472(8) Uiso 1 1 calc R . .
H24F H 0.4743 0.0280 0.5482 0.0472(8) Uiso 1 1 calc R . .
C25B C 0.3520(2) -0.0337(3) 0.3126(3) 0.0370(12) Uani 1 1 d . . .
H25C H 0.3062 -0.0315 0.2637 0.0472(8) Uiso 1 1 calc R . .
H25D H 0.3540 -0.0813 0.3476 0.0472(8) Uiso 1 1 calc R . .
C26B C 0.3972(2) -0.0580(3) 0.2895(3) 0.0439(11) Uani 1 1 d . . .
H26D H 0.4011 -0.0072 0.2621 0.0472(8) Uiso 1 1 calc R . .
H26E H 0.3794 -0.1099 0.2535 0.0472(8) Uiso 1 1 calc R . .
H26F H 0.4409 -0.0729 0.3376 0.0472(8) Uiso 1 1 calc R . .
C27B C 0.2435(2) 0.1771(4) 0.0495(3) 0.0398(12) Uani 1 1 d . . .
H27C H 0.2036 0.1953 -0.0030 0.0472(8) Uiso 1 1 calc R . .
H27D H 0.2323 0.1232 0.0674 0.0472(8) Uiso 1 1 calc R . .
C28B C 0.2988(2) 0.1532(4) 0.0395(3) 0.0452(12) Uani 1 1 d . . .
H28D H 0.3137 0.2077 0.0278 0.0472(8) Uiso 1 1 calc R . .
H28E H 0.2819 0.1106 -0.0047 0.0472(8) Uiso 1 1 calc R . .
H28F H 0.3359 0.1261 0.0890 0.0472(8) Uiso 1 1 calc R . .
C29B C 0.2221(2) 0.3832(4) 0.0141(2) 0.0380(12) Uani 1 1 d D . .
H29D H 0.2500 0.3777 -0.0051 0.0472(8) Uiso 1 1 calc R . .
H29E H 0.2140 0.4467 0.0176 0.0472(8) Uiso 1 1 calc R . .
H29F H 0.1800 0.3527 -0.0232 0.0472(8) Uiso 1 1 calc R . .
C30B C 0.2899(3) 0.6801(4) 0.1976(3) 0.0423(13) Uani 1 1 d U . .
H30C H 0.2504 0.6565 0.1472 0.0472(8) Uiso 1 1 calc R . .
H30D H 0.2776 0.7375 0.2101 0.0472(8) Uiso 1 1 calc R . .
C31B C 0.3447(3) 0.6968(4) 0.1866(3) 0.0663(17) Uani 1 1 d U . .
H31D H 0.3860 0.7096 0.2386 0.0472(8) Uiso 1 1 calc R . .
H31E H 0.3329 0.7481 0.1508 0.0472(8) Uiso 1 1 calc R . .
H31F H 0.3504 0.6435 0.1633 0.0472(8) Uiso 1 1 calc R . .
C32B C 0.3303(3) 0.7211(3) 0.3696(3) 0.0400(13) Uani 1 1 d . . .
H32D H 0.3096 0.7641 0.3253 0.0472(8) Uiso 1 1 calc R . .
H32E H 0.3748 0.7417 0.4120 0.0472(8) Uiso 1 1 calc R . .
H32F H 0.3039 0.7162 0.3908 0.0472(8) Uiso 1 1 calc R . .
C33B C 0.4154(2) 0.6138(3) 0.5167(3) 0.0279(10) Uani 1 1 d . . .
C34B C 0.3849(2) 0.6460(4) 0.5506(3) 0.0374(11) Uani 1 1 d . . .
H34B H 0.3508 0.6122 0.5465 0.0472(8) Uiso 1 1 calc R . .
C35B C 0.4038(3) 0.7280(4) 0.5908(3) 0.0509(15) Uani 1 1 d . . .
H35B H 0.3817 0.7499 0.6129 0.0472(8) Uiso 1 1 calc R . .
C36B C 0.4544(2) 0.7778(4) 0.5991(3) 0.0439(13) Uani 1 1 d . . .
H36B H 0.4663 0.8338 0.6260 0.0472(8) Uiso 1 1 calc R . .
C37B C 0.4868(3) 0.7471(4) 0.5689(3) 0.0364(11) Uani 1 1 d . . .
H37B H 0.5222 0.7809 0.5760 0.0472(8) Uiso 1 1 calc R . .
C38B C 0.4690(2) 0.6674(4) 0.5283(3) 0.0294(10) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
_geom_angle_publ_flag
N1A Zn1A N3A 177.99(17) . . ?
N1A Zn1A N4A 89.88(16) . . ?
N3A Zn1A N4A 91.38(18) . . ?
N1A Zn1A N2A 90.73(16) . . ?
N3A Zn1A N2A 87.92(18) . . ?
N4A Zn1A N2A 176.64(16) . . ?
C38A O1A C38A 127.9(6) . 2 ?
C4A N1A C1A 102.3(4) . . ?
C4A N1A Zn1A 128.9(3) . . ?
C1A N1A Zn1A 128.8(3) . . ?
C9A N2A C6A 108.9(4) . . ?
C9A N2A Zn1A 127.2(3) . . ?
C6A N2A Zn1A 123.9(3) . . ?
C11A N3A C14A 107.8(4) . . ?
C11A N3A Zn1A 128.3(4) . . ?
C14A N3A Zn1A 123.8(4) . . ?
C16A N4A C19A 107.3(4) . . ?
C16A N4A Zn1A 125.4(3) . . ?
C19A N4A Zn1A 127.0(3) . . ?
C20A C1A C2A 127.0(4) . . ?
C20A C1A N1A 122.1(4) . . ?
C2A C1A N1A 110.8(4) . . ?
C3A C2A C1A 106.6(4) . . ?
C3A C2A C21A 122.1(5) . . ?
C1A C2A C21A 130.9(4) . . ?
C4A C3A C2A 105.1(5) . . ?
C4A C3A C22A 125.7(5) . . ?
C2A C3A C22A 129.1(5) . . ?
N1A C4A C3A 115.1(4) . . ?
N1A C4A C5A 121.7(5) . . ?
C3A C4A C5A 123.1(5) . . ?
C6A C5A C4A 127.1(5) . . ?
C6A C5A H5A 116.5 . . ?
C4A C5A H5A 116.5 . . ?
C5A C6A N2A 127.6(5) . . ?
C5A C6A C7A 125.7(5) . . ?
N2A C6A C7A 106.6(4) . . ?
C8A C7A C6A 107.4(4) . . ?
C8A C7A C24A 131.2(5) . . ?
C6A C7A C24A 121.4(5) . . ?
C7A C8A C9A 106.0(4) . . ?
C7A C8A C25A 127.0(5) . . ?
C9A C8A C25A 127.0(4) . . ?
N2A C9A C10A 127.6(4) . . ?
N2A C9A C8A 111.0(4) . . ?
C10A C9A C8A 121.3(5) . . ?
C9A C10A C11A 124.6(5) . . ?
C9A C10A H10A 117.7 . . ?
C11A C10A H10A 117.7 . . ?
N3A C11A C10A 124.1(5) . . ?
N3A C11A C12A 108.9(4) . . ?
C10A C11A C12A 127.0(5) . . ?
C13A C12A C11A 109.2(4) . . ?
C13A C12A C27A 127.6(5) . . ?
C11A C12A C27A 123.2(4) . . ?
C12A C13A C29A 128.1(5) . . ?
C12A C13A C14A 104.1(5) . . ?
C29A C13A C14A 127.8(5) . . ?
N3A C14A C15A 126.2(5) . . ?
N3A C14A C13A 109.9(5) . . ?
C15A C14A C13A 123.8(5) . . ?
C16A C15A C14A 129.2(5) . . ?
C16A C15A H15A 115.4 . . ?
C14A C15A H15A 115.4 . . ?
C15A C16A C17A 125.2(5) . . ?
C15A C16A N4A 123.3(5) . . ?
C17A C16A N4A 111.4(5) . . ?
C16A C17A C18A 108.7(5) . . ?
C16A C17A C30A 125.5(5) . . ?
C18A C17A C30A 125.8(5) . . ?
C17A C18A C19A 105.0(4) . . ?
C17A C18A C32A 125.8(5) . . ?
C19A C18A C32A 129.2(5) . . ?
C20A C19A N4A 123.4(4) . . ?
C20A C19A C18A 129.1(4) . . ?
N4A C19A C18A 107.5(4) . . ?
C19A C20A C1A 127.9(4) . . ?
C19A C20A C33A 116.3(4) . . ?
C1A C20A C33A 115.4(4) . . ?
C2A C21A H21A 109.5 . . ?
C2A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C2A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C3A C22A C23A 111.9(4) . . ?
C3A C22A H22A 109.2 . . ?
C23A C22A H22A 109.2 . . ?
C3A C22A H22B 109.2 . . ?
C23A C22A H22B 109.2 . . ?
H22A C22A H22B 107.9 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C7A C24A H24A 109.5 . . ?
C7A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C7A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C26A C25A C8A 110.8(4) . . ?
C26A C25A H25A 109.5 . . ?
C8A C25A H25A 109.5 . . ?
C26A C25A H25B 109.5 . . ?
C8A C25A H25B 109.5 . . ?
H25A C25A H25B 108.1 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C28A C27A C12A 112.6(5) . . ?
C28A C27A H27A 109.1 . . ?
C12A C27A H27A 109.1 . . ?
C28A C27A H27B 109.1 . . ?
C12A C27A H27B 109.1 . . ?
H27A C27A H27B 107.8 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C13A C29A H29A 109.5 . . ?
C13A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C13A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C31A C30A C17A 110.8(4) . . ?
C31A C30A H30A 109.5 . . ?
C17A C30A H30A 109.5 . . ?
C31A C30A H30B 109.5 . . ?
C17A C30A H30B 109.5 . . ?
H30A C30A H30B 108.1 . . ?
C30A C31A H31A 109.5 . . ?
C30A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C30A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C18A C32A H32A 109.5 . . ?
C18A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C18A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C38A C33A C34A 119.5(4) . . ?
C38A C33A C20A 118.0(4) . . ?
C34A C33A C20A 122.4(4) . . ?
C35A C34A C33A 120.8(5) . . ?
C35A C34A H34A 119.6 . . ?
C33A C34A H34A 119.6 . . ?
C36A C35A C34A 118.4(4) . . ?
C36A C35A H35A 120.8 . . ?
C34A C35A H35A 120.8 . . ?
C35A C36A C37A 121.6(5) . . ?
C35A C36A H36A 119.2 . . ?
C37A C36A H36A 119.2 . . ?
C38A C37A C36A 117.0(5) . . ?
C38A C37A H37A 121.5 . . ?
C36A C37A H37A 121.5 . . ?
C33A C38A O1A 114.3(4) . . ?
C33A C38A C37A 122.6(5) . . ?
O1A C38A C37A 122.9(5) . . ?
N1B Zn1B N2B 91.35(18) . . ?
N1B Zn1B N3B 176.93(16) . . ?
N2B Zn1B N3B 89.18(17) . . ?
N1B Zn1B N4B 88.21(17) . . ?
N2B Zn1B N4B 179.2(2) . . ?
N3B Zn1B N4B 91.22(16) . . ?
C38B O1B C38B 124.2(6) . 2_656 ?
C1B N1B C4B 106.2(4) . . ?
C1B N1B Zn1B 129.7(3) . . ?
C4B N1B Zn1B 123.6(3) . . ?
C9B N2B C6B 104.4(4) . . ?
C9B N2B Zn1B 127.7(4) . . ?
C6B N2B Zn1B 127.9(3) . . ?
C14B N3B C11B 102.9(4) . . ?
C14B N3B Zn1B 128.9(3) . . ?
C11B N3B Zn1B 128.1(3) . . ?
C19B N4B C16B 111.2(4) . . ?
C19B N4B Zn1B 127.0(3) . . ?
C16B N4B Zn1B 121.6(3) . . ?
N1B C1B C20B 123.2(4) . . ?
N1B C1B C2B 110.6(4) . . ?
C20B C1B C2B 126.2(5) . . ?
C3B C2B C1B 107.8(4) . . ?
C3B C2B C21B 123.1(5) . . ?
C1B C2B C21B 129.0(5) . . ?
C2B C3B C4B 106.4(5) . . ?
C2B C3B C22B 133.2(5) . . ?
C4B C3B C22B 120.4(5) . . ?
N1B C4B C5B 127.8(5) . . ?
N1B C4B C3B 109.0(4) . . ?
C5B C4B C3B 123.3(5) . . ?
C6B C5B C4B 126.3(5) . . ?
C6B C5B H5B 116.8 . . ?
C4B C5B H5B 116.8 . . ?
N2B C6B C5B 122.2(5) . . ?
N2B C6B C7B 110.3(5) . . ?
C5B C6B C7B 127.3(5) . . ?
C8B C7B C6B 110.0(5) . . ?
C8B C7B C24B 129.0(5) . . ?
C6B C7B C24B 121.0(5) . . ?
C7B C8B C25B 130.3(5) . . ?
C7B C8B C9B 104.3(5) . . ?
C25B C8B C9B 125.5(4) . . ?
C10B C9B N2B 125.0(5) . . ?
C10B C9B C8B 123.9(5) . . ?
N2B C9B C8B 111.1(4) . . ?
C9B C10B C11B 129.2(5) . . ?
C9B C10B H10B 115.4 . . ?
C11B C10B H10B 115.4 . . ?
N3B C11B C12B 109.4(4) . . ?
N3B C11B C10B 120.6(4) . . ?
C12B C11B C10B 129.9(5) . . ?
C13B C12B C11B 107.6(4) . . ?
C13B C12B C27B 128.7(5) . . ?
C11B C12B C27B 123.4(5) . . ?
C12B C13B C14B 106.2(4) . . ?
C12B C13B C29B 123.8(5) . . ?
C14B C13B C29B 130.0(5) . . ?
N3B C14B C13B 113.9(4) . . ?
N3B C14B C15B 119.8(5) . . ?
C13B C14B C15B 126.3(5) . . ?
C16B C15B C14B 128.6(5) . . ?
C16B C15B H15B 115.7 . . ?
C14B C15B H15B 115.7 . . ?
C15B C16B N4B 129.7(5) . . ?
C15B C16B C17B 124.7(5) . . ?
N4B C16B C17B 105.5(4) . . ?
C18B C17B C16B 109.4(4) . . ?
C18B C17B C30B 127.8(5) . . ?
C16B C17B C30B 122.7(5) . . ?
C17B C18B C19B 106.7(4) . . ?
C17B C18B C32B 124.4(5) . . ?
C19B C18B C32B 128.7(5) . . ?
N4B C19B C20B 125.3(4) . . ?
N4B C19B C18B 107.0(4) . . ?
C20B C19B C18B 127.3(4) . . ?
C1B C20B C19B 125.1(4) . . ?
C1B C20B C33B 119.5(4) . . ?
C19B C20B C33B 115.1(4) . . ?
C2B C21B H21D 109.5 . . ?
C2B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C2B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C3B C22B C23B 113.0(4) . . ?
C3B C22B H22C 109.0 . . ?
C23B C22B H22C 109.0 . . ?
C3B C22B H22D 109.0 . . ?
C23B C22B H22D 109.0 . . ?
H22C C22B H22D 107.8 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C7B C24B H24D 109.5 . . ?
C7B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C7B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C8B C25B C26B 113.6(4) . . ?
C8B C25B H25C 108.8 . . ?
C26B C25B H25C 108.8 . . ?
C8B C25B H25D 108.8 . . ?
C26B C25B H25D 108.8 . . ?
H25C C25B H25D 107.7 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C12B C27B C28B 112.9(4) . . ?
C12B C27B H27C 109.0 . . ?
C28B C27B H27C 109.0 . . ?
C12B C27B H27D 109.0 . . ?
C28B C27B H27D 109.0 . . ?
H27C C27B H27D 107.8 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C13B C29B H29D 109.5 . . ?
C13B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C13B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C31B C30B C17B 110.9(4) . . ?
C31B C30B H30C 109.5 . . ?
C17B C30B H30C 109.5 . . ?
C31B C30B H30D 109.5 . . ?
C17B C30B H30D 109.5 . . ?
H30C C30B H30D 108.0 . . ?
C30B C31B H31D 109.5 . . ?
C30B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C30B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C18B C32B H32D 109.5 . . ?
C18B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C18B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C34B C33B C38B 116.6(5) . . ?
C34B C33B C20B 125.4(4) . . ?
C38B C33B C20B 118.0(4) . . ?
C33B C34B C35B 120.6(5) . . ?
C33B C34B H34B 119.7 . . ?
C35B C34B H34B 119.7 . . ?
C36B C35B C34B 120.8(5) . . ?
C36B C35B H35B 119.6 . . ?
C34B C35B H35B 119.6 . . ?
C37B C36B C35B 120.3(5) . . ?
C37B C36B H36B 119.9 . . ?
C35B C36B H36B 119.9 . . ?
C36B C37B C38B 120.4(5) . . ?
C36B C37B H37B 119.8 . . ?
C38B C37B H37B 119.8 . . ?
O1B C38B C37B 127.0(5) . . ?
O1B C38B C33B 111.4(4) . . ?
C37B C38B C33B 121.3(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1A N1A 2.001(5) . ?
Zn1A N3A 2.037(5) . ?
Zn1A N4A 2.047(4) . ?
Zn1A N2A 2.051(4) . ?
O1A C38A 1.383(5) . ?
O1A C38A 1.383(5) 2 ?
N1A C4A 1.376(6) . ?
N1A C1A 1.432(6) . ?
N2A C9A 1.342(6) . ?
N2A C6A 1.383(6) . ?
N3A C11A 1.367(7) . ?
N3A C14A 1.368(7) . ?
N4A C16A 1.383(6) . ?
N4A C19A 1.419(6) . ?
C1A C20A 1.401(7) . ?
C1A C2A 1.423(7) . ?
C2A C3A 1.415(6) . ?
C2A C21A 1.511(7) . ?
C3A C4A 1.395(7) . ?
C3A C22A 1.479(7) . ?
C4A C5A 1.441(7) . ?
C5A C6A 1.338(7) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.513(6) . ?
C7A C8A 1.358(7) . ?
C7A C24A 1.514(5) . ?
C8A C9A 1.466(6) . ?
C8A C25A 1.509(6) . ?
C9A C10A 1.349(8) . ?
C10A C11A 1.419(7) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.438(7) . ?
C12A C13A 1.377(7) . ?
C12A C27A 1.526(4) . ?
C13A C29A 1.476(7) . ?
C13A C14A 1.479(7) . ?
C14A C15A 1.371(8) . ?
C15A C16A 1.360(8) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.381(7) . ?
C17A C18A 1.426(8) . ?
C17A C30A 1.520(7) . ?
C18A C19A 1.488(7) . ?
C18A C32A 1.488(7) . ?
C19A C20A 1.400(7) . ?
C20A C33A 1.513(7) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A C23A 1.526(7) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C26A 1.480(7) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A C28A 1.497(4) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A C31A 1.470(7) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A C38A 1.331(7) . ?
C33A C34A 1.402(6) . ?
C34A C35A 1.385(7) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.380(6) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.410(6) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.401(7) . ?
C37A H37A 0.9500 . ?
Zn1B N1B 2.031(4) . ?
Zn1B N2B 2.040(4) . ?
Zn1B N3B 2.053(4) . ?
Zn1B N4B 2.058(4) . ?
O1B C38B 1.363(5) . ?
O1B C38B 1.363(5) 2_656 ?
N1B C1B 1.341(6) . ?
N1B C4B 1.368(6) . ?
N2B C9B 1.375(7) . ?
N2B C6B 1.386(6) . ?
N3B C14B 1.372(6) . ?
N3B C11B 1.402(6) . ?
N4B C19B 1.332(6) . ?
N4B C16B 1.378(6) . ?
C1B C20B 1.413(7) . ?
C1B C2B 1.470(7) . ?
C2B C3B 1.293(9) . ?
C2B C21B 1.523(7) . ?
C3B C4B 1.503(6) . ?
C3B C22B 1.511(7) . ?
C4B C5B 1.419(7) . ?
C5B C6B 1.400(7) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.415(8) . ?
C7B C8B 1.333(7) . ?
C7B C24B 1.546(7) . ?
C8B C25B 1.467(5) . ?
C8B C9B 1.474(7) . ?
C9B C10B 1.336(7) . ?
C10B C11B 1.446(8) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.422(7) . ?
C12B C13B 1.357(8) . ?
C12B C27B 1.492(7) . ?
C13B C14B 1.372(7) . ?
C13B C29B 1.506(3) . ?
C14B C15B 1.432(7) . ?
C15B C16B 1.345(7) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.479(6) . ?
C17B C18B 1.309(7) . ?
C17B C30B 1.536(6) . ?
C18B C19B 1.508(6) . ?
C18B C32B 1.514(7) . ?
C19B C20B 1.421(6) . ?
C20B C33B 1.487(7) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B C23B 1.566(6) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B C26B 1.499(4) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B C28B 1.547(6) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B C31B 1.529(8) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B C34B 1.380(6) . ?
C33B C38B 1.450(6) . ?
C34B C35B 1.396(8) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.384(7) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.350(7) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.370(7) . ?
C37B H37B 0.9500 . ?
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
N4A Zn1A N1A C4A -175.0(4) . . . . ?
N2A Zn1A N1A C4A 1.7(4) . . . . ?
N4A Zn1A N1A C1A 8.4(4) . . . . ?
N2A Zn1A N1A C1A -174.9(4) . . . . ?
N1A Zn1A N2A C9A 178.6(5) . . . . ?
N3A Zn1A N2A C9A -2.9(5) . . . . ?
N1A Zn1A N2A C6A -1.7(4) . . . . ?
N3A Zn1A N2A C6A 176.8(4) . . . . ?
N4A Zn1A N3A C11A -178.3(4) . . . . ?
N2A Zn1A N3A C11A 5.0(4) . . . . ?
N4A Zn1A N3A C14A -1.0(4) . . . . ?
N2A Zn1A N3A C14A -177.7(4) . . . . ?
N1A Zn1A N4A C16A 173.0(4) . . . . ?
N3A Zn1A N4A C16A -5.4(4) . . . . ?
N1A Zn1A N4A C19A 0.1(4) . . . . ?
N3A Zn1A N4A C19A -178.4(4) . . . . ?
C4A N1A C1A C20A 172.8(4) . . . . ?
Zn1A N1A C1A C20A -9.9(7) . . . . ?
C4A N1A C1A C2A -3.3(5) . . . . ?
Zn1A N1A C1A C2A 174.0(4) . . . . ?
C20A C1A C2A C3A -171.0(4) . . . . ?
N1A C1A C2A C3A 4.9(6) . . . . ?
C20A C1A C2A C21A 15.9(9) . . . . ?
N1A C1A C2A C21A -168.2(5) . . . . ?
C1A C2A C3A C4A -4.3(6) . . . . ?
C21A C2A C3A C4A 169.5(5) . . . . ?
C1A C2A C3A C22A 170.9(5) . . . . ?
C21A C2A C3A C22A -15.2(9) . . . . ?
C1A N1A C4A C3A 0.5(6) . . . . ?
Zn1A N1A C4A C3A -176.8(4) . . . . ?
C1A N1A C4A C5A 176.3(5) . . . . ?
Zn1A N1A C4A C5A -1.0(7) . . . . ?
C2A C3A C4A N1A 2.5(7) . . . . ?
C22A C3A C4A N1A -173.0(5) . . . . ?
C2A C3A C4A C5A -173.2(5) . . . . ?
C22A C3A C4A C5A 11.3(10) . . . . ?
N1A C4A C5A C6A -0.2(9) . . . . ?
C3A C4A C5A C6A 175.2(6) . . . . ?
C4A C5A C6A N2A 0.1(10) . . . . ?
C4A C5A C6A C7A -176.5(5) . . . . ?
C9A N2A C6A C5A -179.0(6) . . . . ?
Zn1A N2A C6A C5A 1.3(8) . . . . ?
C9A N2A C6A C7A -1.9(6) . . . . ?
Zn1A N2A C6A C7A 178.3(3) . . . . ?
C5A C6A C7A C8A -179.6(6) . . . . ?
N2A C6A C7A C8A 3.2(6) . . . . ?
C5A C6A C7A C24A -0.9(8) . . . . ?
N2A C6A C7A C24A -178.1(4) . . . . ?
C6A C7A C8A C9A -3.1(6) . . . . ?
C24A C7A C8A C9A 178.4(5) . . . . ?
C6A C7A C8A C25A 175.6(4) . . . . ?
C24A C7A C8A C25A -2.9(11) . . . . ?
C6A N2A C9A C10A -178.3(5) . . . . ?
Zn1A N2A C9A C10A 1.4(8) . . . . ?
C6A N2A C9A C8A 0.0(6) . . . . ?
Zn1A N2A C9A C8A 179.8(3) . . . . ?
C7A C8A C9A N2A 2.1(6) . . . . ?
C25A C8A C9A N2A -176.6(5) . . . . ?
C7A C8A C9A C10A -179.5(5) . . . . ?
C25A C8A C9A C10A 1.8(8) . . . . ?
N2A C9A C10A C11A -0.5(9) . . . . ?
C8A C9A C10A C11A -178.6(5) . . . . ?
C14A N3A C11A C10A 176.6(5) . . . . ?
Zn1A N3A C11A C10A -5.8(7) . . . . ?
C14A N3A C11A C12A -1.0(6) . . . . ?
Zn1A N3A C11A C12A 176.6(4) . . . . ?
C9A C10A C11A N3A 2.7(8) . . . . ?
C9A C10A C11A C12A 179.9(5) . . . . ?
N3A C11A C12A C13A -0.7(6) . . . . ?
C10A C11A C12A C13A -178.2(5) . . . . ?
N3A C11A C12A C27A 177.5(5) . . . . ?
C10A C11A C12A C27A -0.1(8) . . . . ?
C11A C12A C13A C29A -178.7(5) . . . . ?
C27A C12A C13A C29A 3.2(9) . . . . ?
C11A C12A C13A C14A 1.9(6) . . . . ?
C27A C12A C13A C14A -176.1(5) . . . . ?
C11A N3A C14A C15A -177.5(5) . . . . ?
Zn1A N3A C14A C15A 4.8(8) . . . . ?
C11A N3A C14A C13A 2.2(6) . . . . ?
Zn1A N3A C14A C13A -175.5(3) . . . . ?
C12A C13A C14A N3A -2.6(6) . . . . ?
C29A C13A C14A N3A 178.0(5) . . . . ?
C12A C13A C14A C15A 177.2(5) . . . . ?
C29A C13A C14A C15A -2.2(10) . . . . ?
N3A C14A C15A C16A -2.4(11) . . . . ?
C13A C14A C15A C16A 177.9(6) . . . . ?
C14A C15A C16A C17A 175.7(5) . . . . ?
C14A C15A C16A N4A -5.2(10) . . . . ?
C19A N4A C16A C15A -176.9(5) . . . . ?
Zn1A N4A C16A C15A 9.0(7) . . . . ?
C19A N4A C16A C17A 2.4(5) . . . . ?
Zn1A N4A C16A C17A -171.8(3) . . . . ?
C15A C16A C17A C18A 177.5(5) . . . . ?
N4A C16A C17A C18A -1.8(6) . . . . ?
C15A C16A C17A C30A 0.3(8) . . . . ?
N4A C16A C17A C30A -178.9(4) . . . . ?
C16A C17A C18A C19A 0.4(5) . . . . ?
C30A C17A C18A C19A 177.6(4) . . . . ?
C16A C17A C18A C32A 179.6(4) . . . . ?
C30A C17A C18A C32A -3.3(8) . . . . ?
C16A N4A C19A C20A 178.4(5) . . . . ?
Zn1A N4A C19A C20A -7.6(7) . . . . ?
C16A N4A C19A C18A -2.0(5) . . . . ?
Zn1A N4A C19A C18A 172.0(3) . . . . ?
C17A C18A C19A C20A -179.4(5) . . . . ?
C32A C18A C19A C20A 1.5(9) . . . . ?
C17A C18A C19A N4A 1.0(5) . . . . ?
C32A C18A C19A N4A -178.2(5) . . . . ?
N4A C19A C20A C1A 8.6(8) . . . . ?
C18A C19A C20A C1A -170.9(5) . . . . ?
N4A C19A C20A C33A -179.3(5) . . . . ?
C18A C19A C20A C33A 1.1(7) . . . . ?
C2A C1A C20A C19A 175.8(5) . . . . ?
N1A C1A C20A C19A 0.3(8) . . . . ?
C2A C1A C20A C33A 3.7(7) . . . . ?
N1A C1A C20A C33A -171.8(4) . . . . ?
C4A C3A C22A C23A 76.7(7) . . . . ?
C2A C3A C22A C23A -97.7(6) . . . . ?
C7A C8A C25A C26A -85.1(7) . . . . ?
C9A C8A C25A C26A 93.4(6) . . . . ?
C13A C12A C27A C28A 102.3(6) . . . . ?
C11A C12A C27A C28A -75.4(7) . . . . ?
C16A C17A C30A C31A 78.2(6) . . . . ?
C18A C17A C30A C31A -98.5(6) . . . . ?
C19A C20A C33A C38A -96.8(6) . . . . ?
C1A C20A C33A C38A 76.3(6) . . . . ?
C19A C20A C33A C34A 86.4(6) . . . . ?
C1A C20A C33A C34A -100.5(6) . . . . ?
C38A C33A C34A C35A -0.5(8) . . . . ?
C20A C33A C34A C35A 176.3(5) . . . . ?
C33A C34A C35A C36A -0.7(8) . . . . ?
C34A C35A C36A C37A 2.2(8) . . . . ?
C35A C36A C37A C38A -2.3(7) . . . . ?
C34A C33A C38A O1A -174.5(4) . . . . ?
C20A C33A C38A O1A 8.6(7) . . . . ?
C34A C33A C38A C37A 0.3(8) . . . . ?
C20A C33A C38A C37A -176.7(4) . . . . ?
C38A O1A C38A C33A -151.6(5) 2 . . . ?
C38A O1A C38A C37A 33.6(4) 2 . . . ?
C36A C37A C38A C33A 1.1(7) . . . . ?
C36A C37A C38A O1A 175.4(4) . . . . ?
N2B Zn1B N1B C1B 177.6(4) . . . . ?
N4B Zn1B N1B C1B -1.8(4) . . . . ?
N2B Zn1B N1B C4B 6.8(4) . . . . ?
N4B Zn1B N1B C4B -172.6(4) . . . . ?
N1B Zn1B N2B C9B 179.9(4) . . . . ?
N3B Zn1B N2B C9B -3.1(4) . . . . ?
N1B Zn1B N2B C6B 0.6(5) . . . . ?
N3B Zn1B N2B C6B 177.6(4) . . . . ?
N2B Zn1B N3B C14B -178.8(4) . . . . ?
N4B Zn1B N3B C14B 0.6(4) . . . . ?
N2B Zn1B N3B C11B 2.0(4) . . . . ?
N4B Zn1B N3B C11B -178.6(4) . . . . ?
N1B Zn1B N4B C19B -9.6(4) . . . . ?
N3B Zn1B N4B C19B 173.5(4) . . . . ?
N1B Zn1B N4B C16B 175.2(4) . . . . ?
N3B Zn1B N4B C16B -1.8(4) . . . . ?
C4B N1B C1B C20B -177.7(5) . . . . ?
Zn1B N1B C1B C20B 10.3(7) . . . . ?
C4B N1B C1B C2B 1.3(5) . . . . ?
Zn1B N1B C1B C2B -170.7(3) . . . . ?
N1B C1B C2B C3B -1.7(6) . . . . ?
C20B C1B C2B C3B 177.2(5) . . . . ?
N1B C1B C2B C21B 174.8(5) . . . . ?
C20B C1B C2B C21B -6.3(8) . . . . ?
C1B C2B C3B C4B 1.2(6) . . . . ?
C21B C2B C3B C4B -175.5(4) . . . . ?
C1B C2B C3B C22B -177.9(5) . . . . ?
C21B C2B C3B C22B 5.4(10) . . . . ?
C1B N1B C4B C5B 178.2(6) . . . . ?
Zn1B N1B C4B C5B -9.2(8) . . . . ?
C1B N1B C4B C3B -0.5(5) . . . . ?
Zn1B N1B C4B C3B 172.1(3) . . . . ?
C2B C3B C4B N1B -0.5(6) . . . . ?
C22B C3B C4B N1B 178.7(4) . . . . ?
C2B C3B C4B C5B -179.3(5) . . . . ?
C22B C3B C4B C5B 0.0(8) . . . . ?
N1B C4B C5B C6B 1.9(10) . . . . ?
C3B C4B C5B C6B -179.6(5) . . . . ?
C9B N2B C6B C5B 173.7(5) . . . . ?
Zn1B N2B C6B C5B -6.9(8) . . . . ?
C9B N2B C6B C7B -0.5(6) . . . . ?
Zn1B N2B C6B C7B 178.9(4) . . . . ?
C4B C5B C6B N2B 6.8(9) . . . . ?
C4B C5B C6B C7B 180.0(6) . . . . ?
N2B C6B C7B C8B -0.5(7) . . . . ?
C5B C6B C7B C8B -174.4(5) . . . . ?
N2B C6B C7B C24B -177.4(4) . . . . ?
C5B C6B C7B C24B 8.7(9) . . . . ?
C6B C7B C8B C25B 179.9(5) . . . . ?
C24B C7B C8B C25B -3.6(10) . . . . ?
C6B C7B C8B C9B 1.3(7) . . . . ?
C24B C7B C8B C9B 177.8(5) . . . . ?
C6B N2B C9B C10B -179.2(5) . . . . ?
Zn1B N2B C9B C10B 1.4(8) . . . . ?
C6B N2B C9B C8B 1.3(6) . . . . ?
Zn1B N2B C9B C8B -178.1(4) . . . . ?
C7B C8B C9B C10B 178.9(5) . . . . ?
C25B C8B C9B C10B 0.2(9) . . . . ?
C7B C8B C9B N2B -1.6(6) . . . . ?
C25B C8B C9B N2B 179.6(5) . . . . ?
N2B C9B C10B C11B 3.1(9) . . . . ?
C8B C9B C10B C11B -177.5(5) . . . . ?
C14B N3B C11B C12B -0.9(5) . . . . ?
Zn1B N3B C11B C12B 178.4(3) . . . . ?
C14B N3B C11B C10B -178.6(5) . . . . ?
Zn1B N3B C11B C10B 0.8(7) . . . . ?
C9B C10B C11B N3B -4.2(9) . . . . ?
C9B C10B C11B C12B 178.7(5) . . . . ?
N3B C11B C12B C13B 1.9(6) . . . . ?
C10B C11B C12B C13B 179.3(5) . . . . ?
N3B C11B C12B C27B 176.6(5) . . . . ?
C10B C11B C12B C27B -6.1(9) . . . . ?
C11B C12B C13B C14B -2.0(6) . . . . ?
C27B C12B C13B C14B -176.3(5) . . . . ?
C11B C12B C13B C29B -179.7(4) . . . . ?
C27B C12B C13B C29B 6.0(9) . . . . ?
C11B N3B C14B C13B -0.3(5) . . . . ?
Zn1B N3B C14B C13B -179.7(3) . . . . ?
C11B N3B C14B C15B -178.6(5) . . . . ?
Zn1B N3B C14B C15B 2.1(7) . . . . ?
C12B C13B C14B N3B 1.5(6) . . . . ?
C29B C13B C14B N3B 179.0(4) . . . . ?
C12B C13B C14B C15B 179.6(5) . . . . ?
C29B C13B C14B C15B -2.9(8) . . . . ?
N3B C14B C15B C16B -4.5(9) . . . . ?
C13B C14B C15B C16B 177.5(5) . . . . ?
C14B C15B C16B N4B 3.3(10) . . . . ?
C14B C15B C16B C17B -172.7(6) . . . . ?
C19B N4B C16B C15B -175.5(6) . . . . ?
Zn1B N4B C16B C15B 0.4(7) . . . . ?
C19B N4B C16B C17B 1.1(6) . . . . ?
Zn1B N4B C16B C17B 177.0(3) . . . . ?
C15B C16B C17B C18B 173.0(5) . . . . ?
N4B C16B C17B C18B -3.8(6) . . . . ?
C15B C16B C17B C30B -10.5(9) . . . . ?
N4B C16B C17B C30B 172.7(4) . . . . ?
C16B C17B C18B C19B 4.7(6) . . . . ?
C30B C17B C18B C19B -171.6(5) . . . . ?
C16B C17B C18B C32B -171.4(5) . . . . ?
C30B C17B C18B C32B 12.4(9) . . . . ?
C16B N4B C19B C20B -171.2(4) . . . . ?
Zn1B N4B C19B C20B 13.1(7) . . . . ?
C16B N4B C19B C18B 1.6(5) . . . . ?
Zn1B N4B C19B C18B -174.0(3) . . . . ?
C17B C18B C19B N4B -4.1(6) . . . . ?
C32B C18B C19B N4B 171.8(5) . . . . ?
C17B C18B C19B C20B 168.6(5) . . . . ?
C32B C18B C19B C20B -15.6(9) . . . . ?
N1B C1B C20B C19B -9.2(8) . . . . ?
C2B C1B C20B C19B 172.0(5) . . . . ?
N1B C1B C20B C33B 177.8(5) . . . . ?
C2B C1B C20B C33B -1.0(7) . . . . ?
N4B C19B C20B C1B -3.1(8) . . . . ?
C18B C19B C20B C1B -174.5(5) . . . . ?
N4B C19B C20B C33B 170.2(4) . . . . ?
C18B C19B C20B C33B -1.2(7) . . . . ?
C2B C3B C22B C23B 103.1(7) . . . . ?
C4B C3B C22B C23B -76.0(6) . . . . ?
C7B C8B C25B C26B -98.6(7) . . . . ?
C9B C8B C25B C26B 79.8(7) . . . . ?
C13B C12B C27B C28B 87.4(7) . . . . ?
C11B C12B C27B C28B -86.1(6) . . . . ?
C18B C17B C30B C31B 98.6(6) . . . . ?
C16B C17B C30B C31B -77.2(7) . . . . ?
C1B C20B C33B C34B -85.0(6) . . . . ?
C19B C20B C33B C34B 101.3(6) . . . . ?
C1B C20B C33B C38B 95.8(6) . . . . ?
C19B C20B C33B C38B -77.9(6) . . . . ?
C38B C33B C34B C35B 2.5(7) . . . . ?
C20B C33B C34B C35B -176.6(5) . . . . ?
C33B C34B C35B C36B -1.3(8) . . . . ?
C34B C35B C36B C37B -0.8(9) . . . . ?
C35B C36B C37B C38B 1.6(8) . . . . ?
C38B O1B C38B C37B -33.8(4) 2_656 . . . ?
C38B O1B C38B C33B 151.3(4) 2_656 . . . ?
C36B C37B C38B O1B -174.6(5) . . . . ?
C36B C37B C38B C33B -0.2(8) . . . . ?
C34B C33B C38B O1B 173.3(4) . . . . ?
C20B C33B C38B O1B -7.5(6) . . . . ?
C34B C33B C38B C37B -1.8(7) . . . . ?
C20B C33B C38B C37B 177.4(4) . . . . ?
