#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:53:24 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195108 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/21/7042190.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_7042190
loop_
_publ_author_name
'Stylianou, M.'
'Hadjiadamou, I.'
'Drouza, C.'
'Hayes, S. C.'
'Lariou, E.'
'Tantis, I.'
'Lianos, P.'
'Tsipis, A. C.'
'Keramidas, A. D.'
_publ_section_title
;
 Synthesis of new photosensitive H2BBQ(2+)[ZnCl4](2-)/[(ZnCl)2(μ-BBH)]
 complexes, through selective oxidation of H2O to H2O2.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3688
_journal_page_last               3699
_journal_paper_doi               10.1039/c6dt04643f
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C60 H80 Cl4 N12 O18 Zn4'
_chemical_formula_weight         1660.64
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-12-08 deposited with the CCDC.
2017-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                99.029(3)
_cell_angle_beta                 96.378(4)
_cell_angle_gamma                108.010(4)
_cell_formula_units_Z            2
_cell_length_a                   9.3736(4)
_cell_length_b                   15.0452(5)
_cell_length_c                   26.4220(11)
_cell_measurement_reflns_used    9176
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1140
_cell_measurement_theta_min      3.7910
_cell_volume                     3448.8(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            38552
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.627
_diffrn_reflns_theta_min         2.841
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.607
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Sun Oct 11 10:18:51 2015'
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description
;
'Sun Oct 11 10:18:51 2015'
;
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.109
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         16591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0415P)²+25.0857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12523
_reflns_number_total             16591
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04643f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7042187--7042190.cif.'
_cod_original_cell_volume        3448.8(2)
_cod_database_code               7042190
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1' Zn 0.67996(7) 0.61515(4) 0.13667(2) 0.01325(14) Uani 1 1 d . . . . .
Zn1B Zn 0.32628(7) 0.11818(4) 0.11440(2) 0.01301(14) Uani 1 1 d . . . . .
Zn1A Zn 0.66588(7) 0.35139(4) 0.39723(2) 0.01294(14) Uani 1 1 d . . . . .
Zn1 Zn 0.28864(7) 0.84773(4) 0.34955(2) 0.01318(14) Uani 1 1 d . . . . .
Cl1B Cl 0.29155(16) 0.11085(10) 0.19915(5) 0.0193(3) Uani 1 1 d . . . . .
Cl1A Cl 0.69110(16) 0.33487(10) 0.31019(5) 0.0207(3) Uani 1 1 d . . . . .
Cl1' Cl 0.69945(17) 0.61385(10) 0.04971(5) 0.0212(3) Uani 1 1 d . . . . .
Cl1 Cl 0.19119(16) 0.81384(10) 0.42328(5) 0.0200(3) Uani 1 1 d . . . . .
N1A N 0.6494(5) 0.3629(3) 0.48194(16) 0.0107(8) Uani 1 1 d . . . . .
O1 O 0.4015(4) 0.7571(3) 0.34004(14) 0.0135(7) Uani 1 1 d . . . . .
O1' O 0.6050(4) 0.7225(3) 0.15142(14) 0.0152(8) Uani 1 1 d . . . . .
N1B N 0.3572(5) 0.1347(3) 0.03206(16) 0.0111(8) Uani 1 1 d . . . . .
O1B O 0.4116(4) 0.0158(3) 0.09685(14) 0.0147(8) Uani 1 1 d . . . . .
O1A O 0.5795(4) 0.4548(3) 0.40379(14) 0.0153(8) Uani 1 1 d . . . . .
N1' N 0.6666(5) 0.6140(3) 0.22070(17) 0.0105(8) Uani 1 1 d . . . . .
N3' N 0.8981(5) 0.6163(3) 0.16467(18) 0.0139(9) Uani 1 1 d . . . . .
N1 N 0.3657(5) 0.8803(3) 0.27444(17) 0.0113(9) Uani 1 1 d . . . . .
C1A C 0.5393(6) 0.4757(4) 0.4505(2) 0.0130(10) Uani 1 1 d . . . . .
N3B N 0.5214(5) 0.2385(3) 0.12746(17) 0.0150(9) Uani 1 1 d . . . . .
N2' N 0.4903(6) 0.4942(3) 0.13222(19) 0.0186(10) Uani 1 1 d . . . . .
N3A N 0.8822(5) 0.3542(3) 0.42948(17) 0.0136(9) Uani 1 1 d . . . . .
C1 C 0.4577(6) 0.7522(4) 0.2952(2) 0.0126(10) Uani 1 1 d . . . . .
C15' C 0.9986(7) 0.6039(4) 0.1343(2) 0.0192(12) Uani 1 1 d . . . . .
H21 H 0.9761 0.6017 0.0988 0.023 Uiso 1 1 calc R U . . .
C11' C 0.9310(6) 0.6221(4) 0.2158(2) 0.0149(11) Uani 1 1 d . . . . .
N2B N 0.1110(5) 0.1176(3) 0.08250(18) 0.0173(10) Uani 1 1 d . . . . .
C3A C 0.4672(6) 0.5440(4) 0.4602(2) 0.0123(10) Uani 1 1 d . . . . .
H26 H 0.4436 0.5737 0.4337 0.015 Uiso 1 1 calc R U . . .
N2A N 0.4738(5) 0.2329(3) 0.39453(17) 0.0131(9) Uani 1 1 d . . . . .
C1' C 0.5603(6) 0.7335(4) 0.19810(19) 0.0124(10) Uani 1 1 d . . . . .
N3 N 0.0983(5) 0.8667(3) 0.30947(17) 0.0127(9) Uani 1 1 d . . . . .
C2B C 0.4331(6) 0.0675(4) 0.0152(2) 0.0114(10) Uani 1 1 d . . . . .
C3B C 0.4758(6) 0.0583(4) -0.0335(2) 0.0131(10) Uani 1 1 d . . . . .
H32 H 0.4586 0.0976 -0.0556 0.016 Uiso 1 1 calc R U . . .
C2A C 0.5695(6) 0.4320(3) 0.4917(2) 0.0115(10) Uani 1 1 d . . . . .
C9B C 0.0013(7) 0.1205(4) 0.1114(2) 0.0191(12) Uani 1 1 d . . . . .
H34 H 0.0151 0.1122 0.1455 0.023 Uiso 1 1 calc R U . . .
N2 N 0.4781(5) 0.9688(3) 0.37798(17) 0.0167(10) Uani 1 1 d . . . . .
C3' C 0.5331(6) 0.6878(4) 0.2818(2) 0.0135(10) Uani 1 1 d . . . . .
H36 H 0.5502 0.6503 0.3051 0.016 Uiso 1 1 calc R U . . .
C1B C 0.4560(6) 0.0089(4) 0.04970(19) 0.0131(10) Uani 1 1 d . . . . .
C9A C 0.3704(6) 0.1862(4) 0.3516(2) 0.0181(11) Uani 1 1 d . . . . .
H38 H 0.3928 0.1994 0.3196 0.022 Uiso 1 1 calc R U . . .
C11B C 0.5684(7) 0.2708(4) 0.0851(2) 0.0168(11) Uani 1 1 d . . . . .
C13A C 1.1475(6) 0.3349(4) 0.4765(2) 0.0186(11) Uani 1 1 d . . . . .
H40 H 1.2361 0.3278 0.4922 0.022 Uiso 1 1 calc R U . . .
C2 C 0.4434(6) 0.8117(3) 0.2602(2) 0.0109(10) Uani 1 1 d . . . . .
C10B C 0.4522(7) 0.2351(4) 0.0358(2) 0.0162(11) Uani 1 1 d . . . . .
H43A H 0.3878 0.2746 0.0353 0.019 Uiso 1 1 calc R U . . .
H43B H 0.5040 0.2400 0.0060 0.019 Uiso 1 1 calc R U . . .
C10A C 0.8038(6) 0.3959(4) 0.5122(2) 0.0111(10) Uani 1 1 d . . . . .
H45A H 0.8017 0.3704 0.5437 0.013 Uiso 1 1 calc R U . . .
H45B H 0.8398 0.4650 0.5221 0.013 Uiso 1 1 calc R U . . .
C5B C 0.0906(6) 0.1276(4) 0.0330(2) 0.0156(11) Uani 1 1 d . . . . .
C12 C -0.0014(6) 0.9175(4) 0.2364(2) 0.0176(11) Uani 1 1 d . . . . .
H47 H 0.0074 0.9324 0.2038 0.021 Uiso 1 1 calc R U . . .
C12A C 1.0418(6) 0.3528(4) 0.5061(2) 0.0167(11) Uani 1 1 d . . . . .
H48 H 1.0578 0.3567 0.5419 0.020 Uiso 1 1 calc R U . . .
C3 C 0.4914(6) 0.8015(4) 0.2124(2) 0.0131(10) Uani 1 1 d . . . . .
H49 H 0.4775 0.8404 0.1896 0.016 Uiso 1 1 calc R U . . .
C5 C 0.5555(6) 1.0087(4) 0.3427(2) 0.0145(11) Uani 1 1 d . . . . .
C15B C 0.6187(7) 0.2704(4) 0.1732(2) 0.0198(12) Uani 1 1 d . . . . .
H51 H 0.5862 0.2482 0.2023 0.024 Uiso 1 1 calc R U . . .
C2' C 0.5833(6) 0.6784(4) 0.2345(2) 0.0118(10) Uani 1 1 d . . . . .
C5' C 0.4617(7) 0.4684(4) 0.1777(2) 0.0176(11) Uani 1 1 d . . . . .
C11A C 0.9117(6) 0.3646(4) 0.4814(2) 0.0128(10) Uani 1 1 d . . . . .
C9' C 0.3830(7) 0.4553(4) 0.0893(2) 0.0222(13) Uani 1 1 d . . . . .
H56 H 0.4035 0.4735 0.0581 0.027 Uiso 1 1 calc R U . . .
C10' C 0.8243(6) 0.6492(4) 0.2490(2) 0.0183(12) Uani 1 1 d . . . . .
H57A H 0.8282 0.6228 0.2801 0.022 Uiso 1 1 calc R U . . .
H57B H 0.8571 0.7182 0.2596 0.022 Uiso 1 1 calc R U . . .
C4A C 0.5634(6) 0.2658(3) 0.4880(2) 0.0123(10) Uani 1 1 d . . . . .
H58A H 0.5171 0.2699 0.5189 0.015 Uiso 1 1 calc R U . . .
H58B H 0.6327 0.2302 0.4923 0.015 Uiso 1 1 calc R U . . .
C7B C -0.1483(7) 0.1494(4) 0.0413(2) 0.0211(12) Uani 1 1 d . . . . .
H59 H -0.2348 0.1612 0.0274 0.025 Uiso 1 1 calc R U . . .
C11 C 0.1072(6) 0.8867(4) 0.2617(2) 0.0153(11) Uani 1 1 d . . . . .
C6B C -0.0372(7) 0.1456(4) 0.0117(2) 0.0209(12) Uani 1 1 d . . . . .
H61 H -0.0479 0.1550 -0.0223 0.025 Uiso 1 1 calc R U . . .
C14B C 0.7637(7) 0.3340(4) 0.1788(2) 0.0227(13) Uani 1 1 d . . . . .
H62 H 0.8286 0.3541 0.2107 0.027 Uiso 1 1 calc R U . . .
C5A C 0.4402(6) 0.2135(4) 0.4408(2) 0.0136(10) Uani 1 1 d . . . . .
C12' C 1.0636(7) 0.6092(4) 0.2384(2) 0.0202(12) Uani 1 1 d . . . . .
H64 H 1.0825 0.6101 0.2738 0.024 Uiso 1 1 calc R U . . .
C14' C 1.1345(7) 0.5943(4) 0.1541(2) 0.0220(12) Uani 1 1 d . . . . .
H65 H 1.2040 0.5874 0.1325 0.026 Uiso 1 1 calc R U . . .
C12B C 0.7114(7) 0.3365(4) 0.0881(2) 0.0212(12) Uani 1 1 d . . . . .
H66 H 0.7406 0.3594 0.0588 0.025 Uiso 1 1 calc R U . . .
C10 C 0.2336(6) 0.8690(4) 0.2352(2) 0.0146(11) Uani 1 1 d . . . . .
H68A H 0.1979 0.8050 0.2142 0.018 Uiso 1 1 calc R U . . .
H68B H 0.2631 0.9139 0.2125 0.018 Uiso 1 1 calc R U . . .
C8' C 0.2432(7) 0.3891(4) 0.0901(3) 0.0307(15) Uani 1 1 d . . . . .
H69 H 0.1702 0.3634 0.0601 0.037 Uiso 1 1 calc R U . . .
C6' C 0.3250(7) 0.4015(4) 0.1807(3) 0.0273(14) Uani 1 1 d . . . . .
H70 H 0.3073 0.3832 0.2121 0.033 Uiso 1 1 calc R U . . .
C8 C 0.6907(7) 1.0564(4) 0.4446(2) 0.0237(13) Uani 1 1 d . . . . .
H71 H 0.7342 1.0719 0.4796 0.028 Uiso 1 1 calc R U . . .
C14 C -0.1334(6) 0.9018(4) 0.3083(2) 0.0186(11) Uani 1 1 d . . . . .
H72 H -0.2152 0.9048 0.3246 0.022 Uiso 1 1 calc R U . . .
C14A C 1.1189(7) 0.3280(4) 0.4237(2) 0.0204(12) Uani 1 1 d . . . . .
H73 H 1.1889 0.3174 0.4032 0.024 Uiso 1 1 calc R U . . .
C4B C 0.2075(7) 0.1136(4) 0.0001(2) 0.0192(12) Uani 1 1 d . . . . .
H74A H 0.1730 0.0481 -0.0190 0.023 Uiso 1 1 calc R U . . .
H74B H 0.2168 0.1549 -0.0249 0.023 Uiso 1 1 calc R U . . .
C8A C 0.2317(7) 0.1193(4) 0.3530(2) 0.0217(12) Uani 1 1 d . . . . .
H75 H 0.1625 0.0881 0.3226 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4707(6) 0.9799(4) 0.2872(2) 0.0157(11) Uani 1 1 d . . . . .
H76A H 0.4131 1.0223 0.2819 0.019 Uiso 1 1 calc R U . . .
H76B H 0.5439 0.9876 0.2636 0.019 Uiso 1 1 calc R U . . .
C8B C -0.1293(7) 0.1354(4) 0.0921(2) 0.0220(12) Uani 1 1 d . . . . .
H77 H -0.2037 0.1362 0.1125 0.026 Uiso 1 1 calc R U . . .
C15 C -0.0206(6) 0.8733(4) 0.3318(2) 0.0186(11) Uani 1 1 d . . . . .
H78 H -0.0273 0.8582 0.3644 0.022 Uiso 1 1 calc R U . . .
C6A C 0.3043(7) 0.1474(4) 0.4453(2) 0.0187(11) Uani 1 1 d . . . . .
H79 H 0.2843 0.1349 0.4776 0.022 Uiso 1 1 calc R U . . .
C13' C 1.1654(7) 0.5951(4) 0.2068(2) 0.0211(12) Uani 1 1 d . . . . .
H80 H 1.2543 0.5861 0.2208 0.025 Uiso 1 1 calc R U . . .
C6 C 0.7014(7) 1.0732(4) 0.3561(2) 0.0199(12) Uani 1 1 d . . . . .
H81 H 0.7528 1.1001 0.3312 0.024 Uiso 1 1 calc R U . . .
C15A C 0.9851(6) 0.3370(4) 0.4012(2) 0.0190(12) Uani 1 1 d . . . . .
H82 H 0.9655 0.3310 0.3653 0.023 Uiso 1 1 calc R U . . .
C7A C 0.1982(7) 0.0997(4) 0.4005(3) 0.0247(13) Uani 1 1 d . . . . .
H84 H 0.1058 0.0552 0.4026 0.030 Uiso 1 1 calc R U . . .
C9 C 0.5460(7) 0.9925(4) 0.4282(2) 0.0206(12) Uani 1 1 d . . . . .
H85 H 0.4929 0.9646 0.4525 0.025 Uiso 1 1 calc R U . . .
C4' C 0.5880(7) 0.5141(4) 0.2238(2) 0.0168(11) Uani 1 1 d . . . . .
H86A H 0.5462 0.5122 0.2558 0.020 Uiso 1 1 calc R U . . .
H86B H 0.6596 0.4794 0.2239 0.020 Uiso 1 1 calc R U . . .
C13B C 0.8103(7) 0.3676(4) 0.1348(3) 0.0238(13) Uani 1 1 d . . . . .
H87 H 0.9075 0.4107 0.1371 0.029 Uiso 1 1 calc R U . . .
C7 C 0.7702(7) 1.0971(4) 0.4088(3) 0.0238(13) Uani 1 1 d . . . . .
H88 H 0.8687 1.1401 0.4192 0.029 Uiso 1 1 calc R U . . .
C13 C -0.1227(6) 0.9257(4) 0.2599(2) 0.0189(12) Uani 1 1 d . . . . .
H89 H -0.1955 0.9469 0.2437 0.023 Uiso 1 1 calc R U . . .
C7' C 0.2150(8) 0.3621(4) 0.1367(3) 0.0334(16) Uani 1 1 d . . . . .
H90 H 0.1222 0.3176 0.1383 0.040 Uiso 1 1 calc R U . . .
O1W O 0.2604(5) -0.1621(3) 0.10931(18) 0.0281(10) Uani 1 1 d . . . A 15
O2W O 0.7492(5) 0.8936(3) 0.12808(17) 0.0260(9) Uani 1 1 d . . . B 14
O11W O 0.3678(5) 0.7007(3) 0.06812(17) 0.0283(10) Uani 1 1 d . . . C 13
O5W O 0.7316(5) 0.6229(3) 0.37699(18) 0.0298(10) Uani 1 1 d . . . D 12
O10W O 0.6514(5) 0.0321(3) 0.17615(17) 0.0278(10) Uani 1 1 d . . . E 11
O4W O 0.2514(5) 0.5788(3) 0.35561(18) 0.0302(10) Uani 1 1 d . . . F 10
O6W O 0.328(3) 0.411(3) 0.3219(6) 0.029(5) Uiso 0.43(8) 1 d . . P G 9
O9W O 0.8308(6) 0.1756(3) 0.25809(18) 0.0330(11) Uani 1 1 d . . . H 8
O3W O 0.6615(5) 0.7826(3) 0.41554(17) 0.0312(11) Uani 1 1 d . . . I 7
O12W O 0.9630(5) 0.8132(4) 0.1075(2) 0.0350(11) Uani 1 1 d . . . J 6
O13W O 0.8430(6) 0.4620(3) -0.0070(2) 0.0366(12) Uani 1 1 d . . . K 5
O14W O -0.0553(5) 0.9179(3) 0.46120(19) 0.0348(11) Uani 1 1 d . . . L 4
O7W O 0.1412(6) 0.2579(4) 0.2593(2) 0.0419(13) Uani 1 1 d . . . M 3
O8W O 0.9483(6) 0.5451(4) 0.3529(2) 0.0415(13) Uani 1 1 d . . . N 2
O1P O 0.3537(18) 0.4382(17) 0.3192(4) 0.029(4) Uiso 0.66(8) 1 d . . P . .
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'
Cl Cl 0.1484 0.1585 '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
O1' Zn1' N3' 125.25(17) . .
O1' Zn1' N2' 104.67(17) . .
N3' Zn1' N2' 120.37(18) . .
O1' Zn1' N1' 82.13(15) . .
N3' Zn1' N1' 78.90(16) . .
N2' Zn1' N1' 77.87(17) . .
O1' Zn1' Cl1' 99.56(12) . .
N3' Zn1' Cl1' 99.49(13) . .
N2' Zn1' Cl1' 102.30(14) . .
N1' Zn1' Cl1' 178.16(11) . .
O1B Zn1B N3B 101.02(17) . .
O1B Zn1B N2B 125.77(17) . .
N3B Zn1B N2B 122.88(18) . .
O1B Zn1B N1B 81.79(15) . .
N3B Zn1B N1B 78.29(17) . .
N2B Zn1B N1B 78.20(17) . .
O1B Zn1B Cl1B 101.95(11) . .
N3B Zn1B Cl1B 100.15(13) . .
N2B Zn1B Cl1B 99.97(14) . .
N1B Zn1B Cl1B 176.19(11) . .
O1A Zn1A N2A 101.48(17) . .
O1A Zn1A N3A 128.69(17) . .
N2A Zn1A N3A 120.45(17) . .
O1A Zn1A N1A 82.75(15) . .
N2A Zn1A N1A 79.00(16) . .
N3A Zn1A N1A 78.14(16) . .
O1A Zn1A Cl1A 100.09(11) . .
N2A Zn1A Cl1A 101.06(13) . .
N3A Zn1A Cl1A 99.40(13) . .
N1A Zn1A Cl1A 177.06(12) . .
O1 Zn1 N2 96.26(17) . .
O1 Zn1 N3 136.62(16) . .
N2 Zn1 N3 116.98(18) . .
O1 Zn1 N1 82.41(14) . .
N2 Zn1 N1 79.57(17) . .
N3 Zn1 N1 77.53(16) . .
O1 Zn1 Cl1 100.61(11) . .
N2 Zn1 Cl1 103.27(14) . .
N3 Zn1 Cl1 98.03(13) . .
N1 Zn1 Cl1 175.51(12) . .
C2A N1A C10A 113.0(4) . .
C2A N1A C4A 114.1(4) . .
C10A N1A C4A 110.8(4) . .
C2A N1A Zn1A 103.7(3) . .
C10A N1A Zn1A 108.7(3) . .
C4A N1A Zn1A 106.0(3) . .
C1 O1 Zn1 114.4(3) . .
C1' O1' Zn1' 114.1(3) . .
C2B N1B C4B 112.9(4) . .
C2B N1B C10B 112.9(4) . .
C4B N1B C10B 110.7(4) . .
C2B N1B Zn1B 104.4(3) . .
C4B N1B Zn1B 109.2(3) . .
C10B N1B Zn1B 106.3(3) . .
C1B O1B Zn1B 114.9(3) . .
C1A O1A Zn1A 114.1(3) . .
C2' N1' C10' 112.6(4) . .
C2' N1' C4' 114.4(4) . .
C10' N1' C4' 111.7(4) . .
C2' N1' Zn1' 103.9(3) . .
C10' N1' Zn1' 106.8(3) . .
C4' N1' Zn1' 106.6(3) . .
C11' N3' C15' 119.5(5) . .
C11' N3' Zn1' 116.2(4) . .
C15' N3' Zn1' 124.1(4) . .
C2 N1 C10 112.9(4) . .
C2 N1 C4 112.4(4) . .
C10 N1 C4 111.1(4) . .
C2 N1 Zn1 103.8(3) . .
C10 N1 Zn1 110.1(3) . .
C4 N1 Zn1 106.1(3) . .
O1A C1A C3A 121.1(5) . .
O1A C1A C2A 122.0(5) . .
C3A C1A C2A 116.9(5) . .
C11B N3B C15B 118.6(5) . .
C11B N3B Zn1B 117.0(4) . .
C15B N3B Zn1B 122.6(4) . .
C9' N2' C5' 119.4(5) . .
C9' N2' Zn1' 122.8(4) . .
C5' N2' Zn1' 116.3(4) . .
C11A N3A C15A 118.9(5) . .
C11A N3A Zn1A 116.8(3) . .
C15A N3A Zn1A 124.0(4) . .
O1 C1 C3' 120.9(5) . .
O1 C1 C2 121.9(4) . .
C3' C1 C2 117.2(5) . .
N3' C15' C14' 121.9(5) . .
N3' C15' H21 119.0 . .
C14' C15' H21 119.0 . .
N3' C11' C12' 121.8(5) . .
N3' C11' C10' 117.2(5) . .
C12' C11' C10' 120.8(5) . .
C5B N2B C9B 119.3(5) . .
C5B N2B Zn1B 117.3(4) . .
C9B N2B Zn1B 122.8(4) . .
C2A C3A C1A 121.3(5) 2_666 .
C2A C3A H26 119.4 2_666 .
C1A C3A H26 119.4 . .
C9A N2A C5A 118.3(5) . .
C9A N2A Zn1A 124.5(4) . .
C5A N2A Zn1A 116.2(3) . .
O1' C1' C3 120.9(5) . .
O1' C1' C2' 121.6(5) . .
C3 C1' C2' 117.4(5) . .
C15 N3 C11 119.0(5) . .
C15 N3 Zn1 122.8(4) . .
C11 N3 Zn1 117.4(4) . .
C3B C2B C1B 121.2(5) . .
C3B C2B N1B 121.9(5) . .
C1B C2B N1B 116.9(4) . .
C2B C3B C1B 121.1(5) . 2_655
C2B C3B H32 119.5 . .
C1B C3B H32 119.5 2_655 .
C3A C2A C1A 121.8(5) 2_666 .
C3A C2A N1A 121.3(5) 2_666 .
C1A C2A N1A 116.8(4) . .
N2B C9B C8B 122.2(6) . .
N2B C9B H34 118.9 . .
C8B C9B H34 118.9 . .
C5 N2 C9 118.8(5) . .
C5 N2 Zn1 116.9(4) . .
C9 N2 Zn1 122.1(4) . .
C2' C3' C1 121.3(5) . .
C2' C3' H36 119.4 . .
C1 C3' H36 119.4 . .
O1B C1B C3B 120.6(5) . 2_655
O1B C1B C2B 121.7(5) . .
C3B C1B C2B 117.7(5) 2_655 .
N2A C9A C8A 122.7(6) . .
N2A C9A H38 118.7 . .
C8A C9A H38 118.7 . .
N3B C11B C12B 121.5(5) . .
N3B C11B C10B 115.8(5) . .
C12B C11B C10B 122.6(5) . .
C14A C13A C12A 118.9(5) . .
C14A C13A H40 120.6 . .
C12A C13A H40 120.6 . .
C3 C2 C1 121.5(5) . .
C3 C2 N1 121.1(5) . .
C1 C2 N1 117.3(4) . .
N1B C10B C11B 110.9(4) . .
N1B C10B H43A 109.5 . .
C11B C10B H43A 109.5 . .
N1B C10B H43B 109.5 . .
C11B C10B H43B 109.5 . .
H43A C10B H43B 108.1 . .
N1A C10A C11A 111.2(4) . .
N1A C10A H45A 109.4 . .
C11A C10A H45A 109.4 . .
N1A C10A H45B 109.4 . .
C11A C10A H45B 109.4 . .
H45A C10A H45B 108.0 . .
N2B C5B C6B 121.1(5) . .
N2B C5B C4B 117.9(5) . .
C6B C5B C4B 120.9(5) . .
C13 C12 C11 119.8(5) . .
C13 C12 H47 120.1 . .
C11 C12 H47 120.1 . .
C11A C12A C13A 119.1(5) . .
C11A C12A H48 120.5 . .
C13A C12A H48 120.5 . .
C2 C3 C1' 120.9(5) . .
C2 C3 H49 119.5 . .
C1' C3 H49 119.5 . .
N2 C5 C6 122.4(5) . .
N2 C5 C4 115.7(5) . .
C6 C5 C4 121.9(5) . .
N3B C15B C14B 123.0(6) . .
N3B C15B H51 118.5 . .
C14B C15B H51 118.5 . .
C3' C2' C1' 121.5(5) . .
C3' C2' N1' 121.9(5) . .
C1' C2' N1' 116.5(4) . .
N2' C5' C6' 121.0(6) . .
N2' C5' C4' 116.3(5) . .
C6' C5' C4' 122.7(6) . .
N3A C11A C12A 121.5(5) . .
N3A C11A C10A 117.3(5) . .
C12A C11A C10A 121.1(5) . .
N2' C9' C8' 122.1(6) . .
N2' C9' H56 118.9 . .
C8' C9' H56 118.9 . .
N1' C10' C11' 111.4(4) . .
N1' C10' H57A 109.3 . .
C11' C10' H57A 109.3 . .
N1' C10' H57B 109.3 . .
C11' C10' H57B 109.3 . .
H57A C10' H57B 108.0 . .
N1A C4A C5A 111.0(4) . .
N1A C4A H58A 109.4 . .
C5A C4A H58A 109.4 . .
N1A C4A H58B 109.4 . .
C5A C4A H58B 109.4 . .
H58A C4A H58B 108.0 . .
C6B C7B C8B 119.0(5) . .
C6B C7B H59 120.5 . .
C8B C7B H59 120.5 . .
N3 C11 C12 121.0(5) . .
N3 C11 C10 117.8(5) . .
C12 C11 C10 121.1(5) . .
C7B C6B C5B 119.6(6) . .
C7B C6B H61 120.2 . .
C5B C6B H61 120.2 . .
C15B C14B C13B 117.8(6) . .
C15B C14B H62 121.1 . .
C13B C14B H62 121.1 . .
N2A C5A C6A 122.2(5) . .
N2A C5A C4A 116.1(5) . .
C6A C5A C4A 121.6(5) . .
C13' C12' C11' 118.2(6) . .
C13' C12' H64 120.9 . .
C11' C12' H64 120.9 . .
C15' C14' C13' 118.7(5) . .
C15' C14' H65 120.7 . .
C13' C14' H65 120.7 . .
C13B C12B C11B 119.3(6) . .
C13B C12B H66 120.3 . .
C11B C12B H66 120.3 . .
N1 C10 C11 110.0(4) . .
N1 C10 H68A 109.7 . .
C11 C10 H68A 109.7 . .
N1 C10 H68B 109.7 . .
C11 C10 H68B 109.7 . .
H68A C10 H68B 108.2 . .
C7' C8' C9' 118.2(6) . .
C7' C8' H69 120.9 . .
C9' C8' H69 120.9 . .
C7' C6' C5' 119.4(6) . .
C7' C6' H70 120.3 . .
C5' C6' H70 120.3 . .
C7 C8 C9 119.2(6) . .
C7 C8 H71 120.4 . .
C9 C8 H71 120.4 . .
C15 C14 C13 118.8(5) . .
C15 C14 H72 120.6 . .
C13 C14 H72 120.6 . .
C13A C14A C15A 119.3(5) . .
C13A C14A H73 120.3 . .
C15A C14A H73 120.3 . .
N1B C4B C5B 111.8(4) . .
N1B C4B H74A 109.3 . .
C5B C4B H74A 109.3 . .
N1B C4B H74B 109.3 . .
C5B C4B H74B 109.3 . .
H74A C4B H74B 107.9 . .
C7A C8A C9A 118.7(5) . .
C7A C8A H75 120.7 . .
C9A C8A H75 120.7 . .
N1 C4 C5 112.7(4) . .
N1 C4 H76A 109.1 . .
C5 C4 H76A 109.1 . .
N1 C4 H76B 109.1 . .
C5 C4 H76B 109.1 . .
H76A C4 H76B 107.8 . .
C9B C8B C7B 118.7(5) . .
C9B C8B H77 120.7 . .
C7B C8B H77 120.7 . .
N3 C15 C14 122.6(5) . .
N3 C15 H78 118.7 . .
C14 C15 H78 118.7 . .
C5A C6A C7A 118.9(6) . .
C5A C6A H79 120.6 . .
C7A C6A H79 120.6 . .
C12' C13' C14' 119.7(5) . .
C12' C13' H80 120.2 . .
C14' C13' H80 120.2 . .
C5 C6 C7 118.0(6) . .
C5 C6 H81 121.0 . .
C7 C6 H81 121.0 . .
N3A C15A C14A 122.3(5) . .
N3A C15A H82 118.9 . .
C14A C15A H82 118.9 . .
C8A C7A C6A 119.2(6) . .
C8A C7A H84 120.4 . .
C6A C7A H84 120.4 . .
N2 C9 C8 122.3(6) . .
N2 C9 H85 118.9 . .
C8 C9 H85 118.9 . .
N1' C4' C5' 109.2(4) . .
N1' C4' H86A 109.8 . .
C5' C4' H86A 109.8 . .
N1' C4' H86B 109.8 . .
C5' C4' H86B 109.8 . .
H86A C4' H86B 108.3 . .
C12B C13B C14B 119.7(6) . .
C12B C13B H87 120.1 . .
C14B C13B H87 120.1 . .
C8 C7 C6 119.4(6) . .
C8 C7 H88 120.3 . .
C6 C7 H88 120.3 . .
C12 C13 C14 118.6(5) . .
C12 C13 H89 120.7 . .
C14 C13 H89 120.7 . .
C6' C7' C8' 119.8(6) . .
C6' C7' H90 120.1 . .
C8' C7' H90 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1' O1' 1.955(4) .
Zn1' N3' 2.089(5) .
Zn1' N2' 2.090(5) .
Zn1' N1' 2.240(4) .
Zn1' Cl1' 2.3227(14) .
Zn1B O1B 1.961(4) .
Zn1B N3B 2.088(5) .
Zn1B N2B 2.095(5) .
Zn1B N1B 2.268(4) .
Zn1B Cl1B 2.3131(14) .
Zn1A O1A 1.957(4) .
Zn1A N2A 2.091(5) .
Zn1A N3A 2.096(5) .
Zn1A N1A 2.244(4) .
Zn1A Cl1A 2.3203(14) .
Zn1 O1 1.971(4) .
Zn1 N2 2.076(5) .
Zn1 N3 2.092(4) .
Zn1 N1 2.259(4) .
Zn1 Cl1 2.3041(15) .
N1A C2A 1.465(6) .
N1A C10A 1.468(6) .
N1A C4A 1.478(6) .
O1 C1 1.350(6) .
O1' C1' 1.348(6) .
N1B C2B 1.449(6) .
N1B C4B 1.469(7) .
N1B C10B 1.479(7) .
O1B C1B 1.356(6) .
O1A C1A 1.348(6) .
N1' C2' 1.451(6) .
N1' C10' 1.473(7) .
N1' C4' 1.474(7) .
N3' C11' 1.334(7) .
N3' C15' 1.341(7) .
N1 C2 1.463(6) .
N1 C10 1.472(7) .
N1 C4 1.478(7) .
C1A C3A 1.401(7) .
C1A C2A 1.403(7) .
N3B C11B 1.352(7) .
N3B C15B 1.352(7) .
N2' C9' 1.348(7) .
N2' C5' 1.349(7) .
N3A C11A 1.343(7) .
N3A C15A 1.344(7) .
C1 C3' 1.391(7) .
C1 C2 1.408(7) .
C15' C14' 1.381(8) .
C15' H21 0.9300 .
C11' C12' 1.401(8) .
C11' C10' 1.507(8) .
N2B C5B 1.339(7) .
N2B C9B 1.355(7) .
C3A C2A 1.376(7) 2_666
C3A H26 0.9300 .
N2A C9A 1.343(7) .
N2A C5A 1.350(7) .
C1' C3 1.395(7) .
C1' C2' 1.404(7) .
N3 C15 1.340(7) .
N3 C11 1.349(7) .
C2B C3B 1.388(7) .
C2B C1B 1.408(7) .
C3B C1B 1.392(7) 2_655
C3B H32 0.9300 .
C2A C3A 1.376(7) 2_666
C9B C8B 1.370(8) .
C9B H34 0.9300 .
N2 C5 1.346(7) .
N2 C9 1.347(7) .
C3' C2' 1.386(7) .
C3' H36 0.9300 .
C1B C3B 1.392(7) 2_655
C9A C8A 1.385(8) .
C9A H38 0.9300 .
C11B C12B 1.383(8) .
C11B C10B 1.509(8) .
C13A C14A 1.373(8) .
C13A C12A 1.392(8) .
C13A H40 0.9300 .
C2 C3 1.389(7) .
C10B H43A 0.9700 .
C10B H43B 0.9700 .
C10A C11A 1.504(7) .
C10A H45A 0.9700 .
C10A H45B 0.9700 .
C5B C6B 1.387(8) .
C5B C4B 1.515(8) .
C12 C13 1.383(8) .
C12 C11 1.390(7) .
C12 H47 0.9300 .
C12A C11A 1.392(7) .
C12A H48 0.9300 .
C3 H49 0.9300 .
C5 C6 1.379(8) .
C5 C4 1.517(7) .
C15B C14B 1.376(8) .
C15B H51 0.9300 .
C5' C6' 1.383(8) .
C5' C4' 1.507(8) .
C9' C8' 1.384(9) .
C9' H56 0.9300 .
C10' H57A 0.9700 .
C10' H57B 0.9700 .
C4A C5A 1.522(7) .
C4A H58A 0.9700 .
C4A H58B 0.9700 .
C7B C6B 1.379(8) .
C7B C8B 1.392(9) .
C7B H59 0.9300 .
C11 C10 1.511(7) .
C6B H61 0.9300 .
C14B C13B 1.398(9) .
C14B H62 0.9300 .
C5A C6A 1.383(8) .
C12' C13' 1.378(8) .
C12' H64 0.9300 .
C14' C13' 1.390(9) .
C14' H65 0.9300 .
C12B C13B 1.378(9) .
C12B H66 0.9300 .
C10 H68A 0.9700 .
C10 H68B 0.9700 .
C8' C7' 1.382(11) .
C8' H69 0.9300 .
C6' C7' 1.381(10) .
C6' H70 0.9300 .
C8 C7 1.372(9) .
C8 C9 1.373(8) .
C8 H71 0.9300 .
C14 C15 1.380(8) .
C14 C13 1.387(8) .
C14 H72 0.9300 .
C14A C15A 1.382(8) .
C14A H73 0.9300 .
C4B H74A 0.9700 .
C4B H74B 0.9700 .
C8A C7A 1.382(9) .
C8A H75 0.9300 .
C4 H76A 0.9700 .
C4 H76B 0.9700 .
C8B H77 0.9300 .
C15 H78 0.9300 .
C6A C7A 1.390(8) .
C6A H79 0.9300 .
C13' H80 0.9300 .
C6 C7 1.408(9) .
C6 H81 0.9300 .
C15A H82 0.9300 .
C7A H84 0.9300 .
C9 H85 0.9300 .
C4' H86A 0.9700 .
C4' H86B 0.9700 .
C13B H87 0.9300 .
C7 H88 0.9300 .
C13 H89 0.9300 .
C7' H90 0.9300 .
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_4
Zn1A O1A C1A C3A -176.0(4) .
Zn1A O1A C1A C2A 5.1(6) .
Zn1 O1 C1 C3' -176.6(4) .
Zn1 O1 C1 C2 3.6(6) .
C11' N3' C15' C14' 1.8(8) .
Zn1' N3' C15' C14' -172.4(4) .
C15' N3' C11' C12' -4.4(8) .
Zn1' N3' C11' C12' 170.2(4) .
C15' N3' C11' C10' 171.9(5) .
Zn1' N3' C11' C10' -13.4(6) .
O1A C1A C3A C2A -177.8(5) 2_666
C2A C1A C3A C2A 1.1(8) 2_666
Zn1' O1' C1' C3 -174.2(4) .
Zn1' O1' C1' C2' 6.9(6) .
C4B N1B C2B C3B 63.2(6) .
C10B N1B C2B C3B -63.2(6) .
Zn1B N1B C2B C3B -178.2(4) .
C4B N1B C2B C1B -114.2(5) .
C10B N1B C2B C1B 119.3(5) .
Zn1B N1B C2B C1B 4.3(5) .
C1B C2B C3B C1B -0.5(9) 2_655
N1B C2B C3B C1B -177.8(5) 2_655
O1A C1A C2A C3A 177.7(5) 2_666
C3A C1A C2A C3A -1.2(8) 2_666
O1A C1A C2A N1A 0.9(7) .
C3A C1A C2A N1A -178.0(4) .
C10A N1A C2A C3A -64.7(6) 2_666
C4A N1A C2A C3A 63.0(6) 2_666
Zn1A N1A C2A C3A 177.8(4) 2_666
C10A N1A C2A C1A 112.2(5) .
C4A N1A C2A C1A -120.1(5) .
Zn1A N1A C2A C1A -5.3(5) .
C5B N2B C9B C8B -1.4(8) .
Zn1B N2B C9B C8B 169.4(4) .
O1 C1 C3' C2' 176.2(5) .
C2 C1 C3' C2' -4.0(8) .
Zn1B O1B C1B C3B 177.4(4) 2_655
Zn1B O1B C1B C2B -3.7(6) .
C3B C2B C1B O1B -178.5(5) .
N1B C2B C1B O1B -1.0(7) .
C3B C2B C1B C3B 0.5(9) 2_655
N1B C2B C1B C3B 177.9(4) 2_655
C5A N2A C9A C8A -0.2(8) .
Zn1A N2A C9A C8A -168.2(4) .
C15B N3B C11B C12B -1.3(8) .
Zn1B N3B C11B C12B -166.3(4) .
C15B N3B C11B C10B -177.9(5) .
Zn1B N3B C11B C10B 17.2(6) .
O1 C1 C2 C3 -175.1(5) .
C3' C1 C2 C3 5.1(8) .
O1 C1 C2 N1 0.5(7) .
C3' C1 C2 N1 -179.3(4) .
C10 N1 C2 C3 52.9(6) .
C4 N1 C2 C3 -73.7(6) .
Zn1 N1 C2 C3 172.1(4) .
C10 N1 C2 C1 -122.7(5) .
C4 N1 C2 C1 110.6(5) .
Zn1 N1 C2 C1 -3.6(5) .
C2B N1B C10B C11B -78.6(5) .
C4B N1B C10B C11B 153.7(4) .
Zn1B N1B C10B C11B 35.3(5) .
N3B C11B C10B N1B -36.6(6) .
C12B C11B C10B N1B 146.8(5) .
C2A N1A C10A C11A -143.6(4) .
C4A N1A C10A C11A 87.0(5) .
Zn1A N1A C10A C11A -29.1(5) .
C9B N2B C5B C6B 3.2(8) .
Zn1B N2B C5B C6B -168.0(4) .
C9B N2B C5B C4B -173.6(5) .
Zn1B N2B C5B C4B 15.1(6) .
C14A C13A C12A C11A -1.1(8) .
C1 C2 C3 C1' -2.1(8) .
N1 C2 C3 C1' -177.5(5) .
O1' C1' C3 C2 179.1(5) .
C2' C1' C3 C2 -2.0(8) .
C9 N2 C5 C6 -0.3(8) .
Zn1 N2 C5 C6 -163.5(4) .
C9 N2 C5 C4 -178.9(5) .
Zn1 N2 C5 C4 17.9(6) .
C11B N3B C15B C14B -0.1(8) .
Zn1B N3B C15B C14B 163.9(4) .
C1 C3' C2' C1' 0.0(8) .
C1 C3' C2' N1' 177.8(5) .
O1' C1' C2' C3' -178.0(5) .
C3 C1' C2' C3' 3.1(8) .
O1' C1' C2' N1' 4.0(7) .
C3 C1' C2' N1' -174.9(4) .
C10' N1' C2' C3' -73.5(6) .
C4' N1' C2' C3' 55.4(7) .
Zn1' N1' C2' C3' 171.3(4) .
C10' N1' C2' C1' 104.5(5) .
C4' N1' C2' C1' -126.7(5) .
Zn1' N1' C2' C1' -10.8(5) .
C9' N2' C5' C6' 1.1(8) .
Zn1' N2' C5' C6' 167.6(4) .
C9' N2' C5' C4' 179.3(5) .
Zn1' N2' C5' C4' -14.2(6) .
C15A N3A C11A C12A -3.6(8) .
Zn1A N3A C11A C12A 170.0(4) .
C15A N3A C11A C10A 172.5(5) .
Zn1A N3A C11A C10A -13.9(6) .
C13A C12A C11A N3A 3.6(8) .
C13A C12A C11A C10A -172.4(5) .
N1A C10A C11A N3A 29.8(6) .
N1A C10A C11A C12A -154.1(5) .
C5' N2' C9' C8' -0.1(8) .
Zn1' N2' C9' C8' -165.7(4) .
C2' N1' C10' C11' -145.5(5) .
C4' N1' C10' C11' 84.3(6) .
Zn1' N1' C10' C11' -32.0(5) .
N3' C11' C10' N1' 32.0(7) .
C12' C11' C10' N1' -151.6(5) .
C2A N1A C4A C5A 77.6(5) .
C10A N1A C4A C5A -153.6(4) .
Zn1A N1A C4A C5A -35.9(4) .
C15 N3 C11 C12 2.5(7) .
Zn1 N3 C11 C12 -168.1(4) .
C15 N3 C11 C10 -173.9(5) .
Zn1 N3 C11 C10 15.5(6) .
C13 C12 C11 N3 -1.5(8) .
C13 C12 C11 C10 174.8(5) .
C8B C7B C6B C5B 0.2(8) .
N2B C5B C6B C7B -2.7(8) .
C4B C5B C6B C7B 174.1(5) .
N3B C15B C14B C13B 0.8(9) .
C9A N2A C5A C6A 0.5(7) .
Zn1A N2A C5A C6A 169.5(4) .
C9A N2A C5A C4A 178.0(4) .
Zn1A N2A C5A C4A -13.0(6) .
N1A C4A C5A N2A 34.5(6) .
N1A C4A C5A C6A -147.9(5) .
N3' C11' C12' C13' 3.4(8) .
C10' C11' C12' C13' -172.8(5) .
N3' C15' C14' C13' 1.7(8) .
N3B C11B C12B C13B 2.1(8) .
C10B C11B C12B C13B 178.4(5) .
C2 N1 C10 C11 142.7(4) .
C4 N1 C10 C11 -90.0(5) .
Zn1 N1 C10 C11 27.2(5) .
N3 C11 C10 N1 -29.2(6) .
C12 C11 C10 N1 154.4(5) .
N2' C9' C8' C7' -0.5(9) .
N2' C5' C6' C7' -1.4(8) .
C4' C5' C6' C7' -179.5(5) .
C12A C13A C14A C15A -1.2(8) .
C2B N1B C4B C5B 139.2(5) .
C10B N1B C4B C5B -93.2(5) .
Zn1B N1B C4B C5B 23.5(5) .
N2B C5B C4B N1B -26.6(7) .
C6B C5B C4B N1B 156.5(5) .
N2A C9A C8A C7A 0.1(8) .
C2 N1 C4 C5 -82.7(5) .
C10 N1 C4 C5 149.6(4) .
Zn1 N1 C4 C5 30.0(5) .
N2 C5 C4 N1 -33.6(6) .
C6 C5 C4 N1 147.8(5) .
N2B C9B C8B C7B -1.0(8) .
C6B C7B C8B C9B 1.5(8) .
C11 N3 C15 C14 -1.3(8) .
Zn1 N3 C15 C14 168.7(4) .
C13 C14 C15 N3 -0.9(8) .
N2A C5A C6A C7A -0.6(8) .
C4A C5A C6A C7A -177.9(5) .
C11' C12' C13' C14' 0.2(8) .
C15' C14' C13' C12' -2.6(8) .
N2 C5 C6 C7 0.2(8) .
C4 C5 C6 C7 178.7(5) .
C11A N3A C15A C14A 1.2(8) .
Zn1A N3A C15A C14A -171.9(4) .
C13A C14A C15A N3A 1.2(9) .
C9A C8A C7A C6A -0.2(8) .
C5A C6A C7A C8A 0.4(8) .
C5 N2 C9 C8 0.5(8) .
Zn1 N2 C9 C8 162.8(4) .
C7 C8 C9 N2 -0.6(9) .
C2' N1' C4' C5' 75.6(5) .
C10' N1' C4' C5' -155.0(4) .
Zn1' N1' C4' C5' -38.7(5) .
N2' C5' C4' N1' 36.9(6) .
C6' C5' C4' N1' -144.9(5) .
C11B C12B C13B C14B -1.4(8) .
C15B C14B C13B C12B 0.0(8) .
C9 C8 C7 C6 0.5(8) .
C5 C6 C7 C8 -0.3(8) .
C11 C12 C13 C14 -0.8(8) .
C15 C14 C13 C12 1.9(8) .
C5' C6' C7' C8' 0.7(9) .
C9' C8' C7' C6' 0.2(9) .
