#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/12/4311227.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_4311227
loop_
_publ_author_name
'Bernhard Bauer-Siebenlist'
'Franc Meyer'
'Etelka Farkas'
'Denis Vidovic'
'Jose Antonio Cuesta-Seijo'
'Regine Herbst-Irmer'
'Hans Pritzkow'
_publ_contact_author_address
; Institut für Anorganische Chemie
  Georg August Universität Göttingen
  Tammannstraße 4
  D-37077 Göttingen
  Germany
;
_publ_contact_author_email       franc.meyer@chemie.uni-goettingen.de
_publ_contact_author_fax         49(551)393063
_publ_contact_author_name        'Prof. Dr. Franc Meyer'
_publ_contact_author_phone       49(551)393012
_publ_section_title
;
 Correlation of Structure and Function in Oligonuclear Zinc(II) Model
 Phosphatases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4189
_journal_page_last               4202
_journal_paper_doi               10.1021/ic035491d
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C29 H58 N8 O Zn2 2+, 2( Cl O4 -)'
_chemical_formula_sum            'C29 H58 Cl2 N8 O9 Zn2'
_chemical_formula_weight         864.47
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.7800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5207(4)
_cell_length_b                   12.1629(5)
_cell_length_c                   16.0064(7)
_cell_measurement_reflns_used    19758
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      32.03
_cell_measurement_theta_min      1.29
_cell_volume                     1826.59(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'WinRayGL (Soltek, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19758
_diffrn_reflns_theta_full        32.03
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    1.521
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         10986
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0254P)²+0.1673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                9608
_reflns_number_total             10986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035491dsi20031229_084522_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4311227
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
Zn1 Zn 0.97519(3) 0.80546(2) 0.796389(17) 0.01989(6) Uani 1 1 d . . .
Zn2 Zn 0.83888(3) 1.03487(2) 0.682890(17) 0.01802(6) Uani 1 1 d . . .
Cl1 Cl 0.26579(8) 0.92966(7) 0.56087(5) 0.03364(16) Uani 1 1 d . . .
Cl2 Cl 1.48981(8) 0.43896(7) 0.88265(4) 0.03548(16) Uani 1 1 d . . .
O1 O 0.9736(2) 0.90618(16) 0.69747(12) 0.0218(4) Uani 1 1 d . . .
O2 O 0.2823(3) 1.0355(3) 0.6006(2) 0.0639(9) Uani 1 1 d . . .
O3 O 0.1178(3) 0.8979(2) 0.55081(17) 0.0477(6) Uani 1 1 d . . .
O4 O 0.3072(2) 0.9343(2) 0.47891(14) 0.0363(5) Uani 1 1 d . . .
O5 O 0.3515(3) 0.8499(3) 0.61145(17) 0.0638(9) Uani 1 1 d . . .
O6 O 1.4927(3) 0.4565(3) 0.79533(16) 0.0586(8) Uani 1 1 d . A .
O7 O 1.3435(4) 0.4250(4) 0.8931(2) 0.0649(15) Uani 0.860(11) 1 d P A 1
O8 O 1.5400(6) 0.5357(4) 0.9315(3) 0.0603(11) Uani 0.860(11) 1 d P A 1
O9 O 1.5744(8) 0.3492(5) 0.9120(3) 0.093(3) Uani 0.860(11) 1 d P A 1
O7A O 1.403(3) 0.353(2) 0.9071(16) 0.067(9) Uiso 0.140(11) 1 d P A 2
O8A O 1.478(4) 0.523(3) 0.925(2) 0.075(10) Uiso 0.140(11) 1 d P A 2
O9A O 1.639(3) 0.405(3) 0.912(2) 0.080(10) Uiso 0.140(11) 1 d P A 2
N1 N 0.8361(3) 0.9031(2) 0.83495(14) 0.0255(5) Uani 1 1 d . . .
N2 N 0.7663(2) 0.9807(2) 0.78313(14) 0.0248(5) Uani 1 1 d . . .
N3 N 0.9554(3) 0.7529(2) 0.94302(15) 0.0274(5) Uani 1 1 d . . .
N4 N 1.1849(2) 0.7512(2) 0.83932(14) 0.0245(5) Uani 1 1 d . . .
N5 N 0.9197(3) 0.6356(2) 0.78040(15) 0.0261(5) Uani 1 1 d . . .
N6 N 0.6681(2) 1.16894(19) 0.71144(14) 0.0211(4) Uani 1 1 d . . .
N7 N 0.7406(2) 1.06981(19) 0.55785(14) 0.0223(4) Uani 1 1 d . . .
N8 N 0.9585(2) 1.18163(19) 0.67841(14) 0.0211(4) Uani 1 1 d . . .
C1 C 0.6791(3) 1.0364(3) 0.82538(15) 0.0224(4) Uani 1 1 d . . .
C2 C 0.6918(3) 0.9940(2) 0.90716(17) 0.0235(5) Uani 1 1 d . . .
C3 C 0.7914(3) 0.9091(2) 0.90954(16) 0.0227(5) Uani 1 1 d . . .
C4 C 0.8523(4) 0.8251(3) 0.97515(19) 0.0315(6) Uani 1 1 d . . .
C5 C 1.1056(3) 0.7742(3) 0.98109(18) 0.0317(6) Uani 1 1 d . . .
C6 C 1.2123(3) 0.7239(3) 0.93153(19) 0.0307(6) Uani 1 1 d . . .
C7 C 1.1842(3) 0.6505(3) 0.7866(2) 0.0293(6) Uani 1 1 d . . .
C8 C 1.0594(3) 0.5764(3) 0.7932(2) 0.0323(6) Uani 1 1 d . . .
C9 C 0.8395(4) 0.6056(3) 0.8494(2) 0.0323(6) Uani 1 1 d . . .
C10 C 0.9161(4) 0.6366(3) 0.9385(2) 0.0325(6) Uani 1 1 d . . .
C11 C 1.2919(3) 0.8309(2) 0.8155(2) 0.0286(6) Uani 1 1 d . . .
C12 C 1.2857(4) 0.9381(3) 0.8628(2) 0.0346(7) Uani 1 1 d . . .
C13 C 1.4430(3) 0.7859(3) 0.8260(3) 0.0427(8) Uani 1 1 d . . .
H13A H 1.4822 0.7792 0.8865 0.050(4) Uiso 1 1 calc R . .
H13B H 1.5024 0.8361 0.7992 0.050(4) Uiso 1 1 calc R . .
H13C H 1.4416 0.7135 0.7991 0.050(4) Uiso 1 1 calc R . .
C14 C 0.8320(3) 0.6049(3) 0.6957(2) 0.0318(6) Uani 1 1 d . . .
C15 C 0.9108(4) 0.6331(3) 0.6232(2) 0.0362(7) Uani 1 1 d . . .
C16 C 0.6865(3) 0.6606(3) 0.6843(2) 0.0383(7) Uani 1 1 d . . .
H16A H 0.6263 0.6234 0.7195 0.050(4) Uiso 1 1 calc R . .
H16B H 0.6412 0.6564 0.6246 0.050(4) Uiso 1 1 calc R . .
H16C H 0.6983 0.7379 0.7014 0.050(4) Uiso 1 1 calc R . .
C17 C 0.5891(3) 1.1227(2) 0.77464(19) 0.0245(5) Uani 1 1 d . . .
C18 C 0.5818(3) 1.1946(3) 0.62842(18) 0.0259(5) Uani 1 1 d . . .
C19 C 0.5911(3) 1.1046(3) 0.56360(18) 0.0271(6) Uani 1 1 d . . .
C20 C 0.8236(3) 1.1642(2) 0.53113(18) 0.0251(5) Uani 1 1 d . . .
C21 C 0.9692(3) 1.1764(2) 0.58648(18) 0.0249(5) Uani 1 1 d . . .
C22 C 0.8799(3) 1.2826(2) 0.69775(19) 0.0255(5) Uani 1 1 d . . .
C23 C 0.7611(3) 1.2585(2) 0.74801(18) 0.0248(5) Uani 1 1 d . . .
C24 C 0.7406(3) 0.9752(3) 0.49632(18) 0.0277(6) Uani 1 1 d . . .
C25 C 0.6551(4) 0.9986(3) 0.40832(19) 0.0370(7) Uani 1 1 d . . .
C26 C 0.6930(4) 0.8698(3) 0.5317(2) 0.0337(7) Uani 1 1 d . . .
C27 C 1.1029(3) 1.1727(2) 0.73300(18) 0.0254(5) Uani 1 1 d . . .
C28 C 1.2089(3) 1.2585(3) 0.7139(2) 0.0394(7) Uani 1 1 d . . .
H28A H 1.2245 1.2499 0.6552 0.050(4) Uiso 1 1 calc R . .
H28B H 1.2994 1.2489 0.7526 0.050(4) Uiso 1 1 calc R . .
H28C H 1.1711 1.3322 0.7213 0.050(4) Uiso 1 1 calc R . .
C29 C 1.0900(3) 1.1769(3) 0.8265(2) 0.0333(7) Uani 1 1 d . . .
H1O H 1.026(5) 0.902(4) 0.668(3) 0.055(14) Uiso 1 1 d . . .
H2 H 0.641(3) 1.013(3) 0.952(2) 0.026(8) Uiso 1 1 d . . .
H4A H 0.779(3) 0.781(3) 0.992(2) 0.026(8) Uiso 1 1 d . . .
H4B H 0.892(4) 0.865(3) 1.021(2) 0.034(9) Uiso 1 1 d . . .
H5A H 1.117(3) 0.860(3) 0.988(2) 0.023(8) Uiso 1 1 d . . .
H5B H 1.128(4) 0.753(4) 1.033(3) 0.048(11) Uiso 1 1 d . . .
H6A H 1.204(3) 0.644(3) 0.941(2) 0.027(8) Uiso 1 1 d . . .
H6B H 1.306(5) 0.747(4) 0.961(3) 0.058(13) Uiso 1 1 d . . .
H7A H 1.179(4) 0.667(3) 0.744(3) 0.033(11) Uiso 1 1 d . . .
H7B H 1.272(5) 0.616(4) 0.819(3) 0.059(13) Uiso 1 1 d . . .
H8A H 1.075(3) 0.535(3) 0.853(2) 0.027(8) Uiso 1 1 d . . .
H8B H 1.057(4) 0.529(3) 0.764(2) 0.034(10) Uiso 1 1 d . . .
H9A H 0.819(4) 0.532(4) 0.864(3) 0.058 Uiso 1 1 d . . .
H9B H 0.752(6) 0.648(5) 0.858(3) 0.082(16) Uiso 1 1 d . . .
H10A H 0.991(4) 0.587(3) 0.956(2) 0.032(9) Uiso 1 1 d . . .
H10B H 0.851(3) 0.624(3) 0.974(2) 0.024(8) Uiso 1 1 d . . .
H11 H 1.262(4) 0.858(4) 0.770(3) 0.057(13) Uiso 1 1 d . . .
H12A H 1.189(4) 0.968(3) 0.870(2) 0.026(8) Uiso 1 1 d . . .
H12B H 1.340(5) 0.999(4) 0.855(3) 0.058(13) Uiso 1 1 d . . .
H12C H 1.336(5) 0.936(4) 0.935(3) 0.074(15) Uiso 1 1 d . . .
H14 H 0.832(6) 0.525(6) 0.7235 0.101(19) Uiso 1 1 d . . .
H15A H 0.930(4) 0.722(3) 0.636(2) 0.035(9) Uiso 1 1 d . . .
H15B H 1.010(4) 0.589(4) 0.639(3) 0.047(11) Uiso 1 1 d . . .
H15C H 0.849(4) 0.615(3) 0.576(2) 0.030(9) Uiso 1 1 d . . .
H17A H 0.566(3) 1.181(3) 0.811(2) 0.022(8) Uiso 1 1 d . . .
H17B H 0.521(4) 1.091(4) 0.759(3) 0.044(12) Uiso 1 1 d . . .
H18A H 0.620(4) 1.259(3) 0.618(2) 0.032(9) Uiso 1 1 d . . .
H18B H 0.484(4) 1.208(3) 0.637(2) 0.037(10) Uiso 1 1 d . . .
H19A H 0.547(3) 1.043(3) 0.584(2) 0.032(8) Uiso 1 1 d . . .
H19B H 0.536(4) 1.133(3) 0.513(2) 0.033(9) Uiso 1 1 d . . .
H20A H 0.837(4) 1.152(3) 0.479(2) 0.029(9) Uiso 1 1 d . . .
H20B H 0.767(3) 1.233(3) 0.533(2) 0.025(8) Uiso 1 1 d . . .
H21A H 1.011(4) 1.242(3) 0.573(2) 0.029(9) Uiso 1 1 d . . .
H21B H 1.028(4) 1.119(3) 0.592(2) 0.032(9) Uiso 1 1 d . . .
H22A H 0.953(3) 1.335(3) 0.737(2) 0.025(8) Uiso 1 1 d . . .
H22B H 0.852(3) 1.314(3) 0.659(2) 0.023(8) Uiso 1 1 d . . .
H23A H 0.713(3) 1.321(3) 0.7557(18) 0.015(7) Uiso 1 1 d . . .
H23B H 0.803(3) 1.248(3) 0.8117(19) 0.017(7) Uiso 1 1 d . . .
H24 H 0.837(4) 0.973(3) 0.490(2) 0.035(9) Uiso 1 1 d . . .
H25A H 0.553(4) 0.989(3) 0.398(3) 0.051(12) Uiso 1 1 d . . .
H25B H 0.670(5) 0.947(4) 0.351(3) 0.076(15) Uiso 1 1 d . . .
H25C H 0.672(4) 1.072(4) 0.383(2) 0.042(11) Uiso 1 1 d . . .
H26A H 0.706(3) 0.802(3) 0.495(2) 0.025(7) Uiso 1 1 d . . .
H26B H 0.598(4) 0.876(3) 0.530(2) 0.045(11) Uiso 1 1 d . . .
H26C H 0.753(3) 0.856(3) 0.598(2) 0.024(8) Uiso 1 1 d . . .
H27 H 1.143(3) 1.101(3) 0.727(2) 0.019(7) Uiso 1 1 d . . .
H29A H 1.182(3) 1.161(3) 0.865(2) 0.019(7) Uiso 1 1 d . . .
H29B H 1.035(4) 1.116(3) 0.844(2) 0.043(11) Uiso 1 1 d . . .
H29C H 1.064(4) 1.242(4) 0.853(3) 0.052(12) Uiso 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'
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
_geom_angle_publ_flag
N1 Zn1 O1 87.89(9) . . ?
N1 Zn1 N4 138.03(10) . . ?
O1 Zn1 N4 109.27(9) . . ?
N1 Zn1 N5 117.27(10) . . ?
O1 Zn1 N5 121.93(9) . . ?
N4 Zn1 N5 86.41(9) . . ?
N1 Zn1 N3 72.07(9) . . ?
O1 Zn1 N3 156.79(8) . . ?
N4 Zn1 N3 80.20(8) . . ?
N5 Zn1 N3 78.84(9) . . ?
N2 Zn2 O1 87.13(9) . . ?
N2 Zn2 N7 133.09(9) . . ?
O1 Zn2 N7 116.06(8) . . ?
N2 Zn2 N8 125.02(10) . . ?
O1 Zn2 N8 108.83(8) . . ?
N7 Zn2 N8 87.28(9) . . ?
N2 Zn2 N6 74.28(9) . . ?
O1 Zn2 N6 160.97(8) . . ?
N7 Zn2 N6 80.65(8) . . ?
N8 Zn2 N6 79.63(8) . . ?
O5 Cl1 O2 110.5(2) . . ?
O5 Cl1 O4 109.05(16) . . ?
O2 Cl1 O4 110.14(17) . . ?
O5 Cl1 O3 109.5(2) . . ?
O2 Cl1 O3 108.73(15) . . ?
O4 Cl1 O3 108.87(15) . . ?
O8A Cl2 O9 124.0(16) . . ?
O8A Cl2 O6 115.8(17) . . ?
O9 Cl2 O6 110.1(2) . . ?
O8A Cl2 O7A 110.1(19) . . ?
O9 Cl2 O7A 70.2(12) . . ?
O6 Cl2 O7A 119.2(10) . . ?
O8A Cl2 O7 81.8(17) . . ?
O9 Cl2 O7 112.6(4) . . ?
O6 Cl2 O7 108.2(2) . . ?
O7A Cl2 O7 42.8(12) . . ?
O8A Cl2 O8 24.2(16) . . ?
O9 Cl2 O8 109.7(3) . . ?
O6 Cl2 O8 110.5(2) . . ?
O7A Cl2 O8 126.9(10) . . ?
O7 Cl2 O8 105.6(3) . . ?
O8A Cl2 O9A 103(2) . . ?
O9 Cl2 O9A 37.0(13) . . ?
O6 Cl2 O9A 100.2(13) . . ?
O7A Cl2 O9A 106.1(17) . . ?
O7 Cl2 O9A 145.7(14) . . ?
O8 Cl2 O9A 81.1(15) . . ?
Zn1 O1 Zn2 119.17(10) . . ?
Zn1 O1 H1O 123(4) . . ?
Zn2 O1 H1O 117(4) . . ?
C3 N1 N2 108.2(2) . . ?
C3 N1 Zn1 130.58(19) . . ?
N2 N1 Zn1 121.21(17) . . ?
C1 N2 N1 109.0(2) . . ?
C1 N2 Zn2 125.18(19) . . ?
N1 N2 Zn2 122.01(17) . . ?
C10 N3 C4 114.5(3) . . ?
C10 N3 C5 114.3(2) . . ?
C4 N3 C5 114.0(3) . . ?
C10 N3 Zn1 105.27(18) . . ?
C4 N3 Zn1 109.89(17) . . ?
C5 N3 Zn1 96.99(16) . . ?
C7 N4 C6 111.2(2) . . ?
C7 N4 C11 109.0(2) . . ?
C6 N4 C11 112.5(2) . . ?
C7 N4 Zn1 99.27(17) . . ?
C6 N4 Zn1 112.93(18) . . ?
C11 N4 Zn1 111.18(17) . . ?
C9 N5 C8 109.6(2) . . ?
C9 N5 C14 109.2(2) . . ?
C8 N5 C14 110.3(2) . . ?
C9 N5 Zn1 107.19(18) . . ?
C8 N5 Zn1 104.63(18) . . ?
C14 N5 Zn1 115.71(19) . . ?
C23 N6 C17 110.8(2) . . ?
C23 N6 C18 114.2(2) . . ?
C17 N6 C18 115.4(2) . . ?
C23 N6 Zn2 101.47(15) . . ?
C17 N6 Zn2 108.28(16) . . ?
C18 N6 Zn2 105.33(16) . . ?
C20 N7 C19 110.7(2) . . ?
C20 N7 C24 109.8(2) . . ?
C19 N7 C24 111.0(2) . . ?
C20 N7 Zn2 104.80(16) . . ?
C19 N7 Zn2 105.76(16) . . ?
C24 N7 Zn2 114.58(17) . . ?
C21 N8 C22 111.0(2) . . ?
C21 N8 C27 111.2(2) . . ?
C22 N8 C27 112.3(2) . . ?
C21 N8 Zn2 97.12(16) . . ?
C22 N8 Zn2 113.09(16) . . ?
C27 N8 Zn2 111.24(17) . . ?
N2 C1 C2 108.9(2) . . ?
N2 C1 C17 115.2(2) . . ?
C2 C1 C17 135.8(2) . . ?
C1 C2 C3 104.4(2) . . ?
C1 C2 H2 129.9(19) . . ?
C3 C2 H2 125.6(19) . . ?
N1 C3 C2 109.4(2) . . ?
N1 C3 C4 116.3(2) . . ?
C2 C3 C4 134.2(2) . . ?
N3 C4 C3 111.1(2) . . ?
N3 C4 H4A 109(2) . . ?
C3 C4 H4A 111(2) . . ?
N3 C4 H4B 113(2) . . ?
C3 C4 H4B 105(2) . . ?
H4A C4 H4B 107(3) . . ?
N3 C5 C6 113.6(2) . . ?
N3 C5 H5A 107.1(18) . . ?
C6 C5 H5A 112.4(18) . . ?
N3 C5 H5B 114(3) . . ?
C6 C5 H5B 108(3) . . ?
H5A C5 H5B 101(3) . . ?
N4 C6 C5 114.0(2) . . ?
N4 C6 H6A 112(2) . . ?
C5 C6 H6A 104(2) . . ?
N4 C6 H6B 114(3) . . ?
C5 C6 H6B 106(3) . . ?
H6A C6 H6B 107(3) . . ?
N4 C7 C8 112.3(3) . . ?
N4 C7 H7A 108(3) . . ?
C8 C7 H7A 108(3) . . ?
N4 C7 H7B 98(3) . . ?
C8 C7 H7B 108(3) . . ?
H7A C7 H7B 122(4) . . ?
N5 C8 C7 113.3(3) . . ?
N5 C8 H8A 109.2(17) . . ?
C7 C8 H8A 110.6(18) . . ?
N5 C8 H8B 111(3) . . ?
C7 C8 H8B 111(3) . . ?
H8A C8 H8B 101(3) . . ?
N5 C9 C10 114.0(2) . . ?
N5 C9 H9A 125(3) . . ?
C10 C9 H9A 95(3) . . ?
N5 C9 H9B 121(3) . . ?
C10 C9 H9B 91(3) . . ?
H9A C9 H9B 103(4) . . ?
N3 C10 C9 111.2(2) . . ?
N3 C10 H10A 115(2) . . ?
C9 C10 H10A 110(2) . . ?
N3 C10 H10B 109(2) . . ?
C9 C10 H10B 105(2) . . ?
H10A C10 H10B 105(3) . . ?
N4 C11 C12 110.1(2) . . ?
N4 C11 C13 114.2(3) . . ?
C12 C11 C13 111.8(3) . . ?
N4 C11 H11 110(3) . . ?
C12 C11 H11 93(3) . . ?
C13 C11 H11 115(3) . . ?
C11 C12 H12A 119(2) . . ?
C11 C12 H12B 123(3) . . ?
H12A C12 H12B 105(3) . . ?
C11 C12 H12C 116(3) . . ?
H12A C12 H12C 97(3) . . ?
H12B C12 H12C 90(4) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 C15 111.0(2) . . ?
N5 C14 C16 110.4(3) . . ?
C15 C14 C16 111.3(3) . . ?
N5 C14 H14 83.8(18) . . ?
C15 C14 H14 124(2) . . ?
C16 C14 H14 113(3) . . ?
C14 C15 H15A 99.5(18) . . ?
C14 C15 H15B 104(2) . . ?
H15A C15 H15B 109(3) . . ?
C14 C15 H15C 105(2) . . ?
H15A C15 H15C 117(3) . . ?
H15B C15 H15C 119(3) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C17 C1 109.1(2) . . ?
N6 C17 H17A 108.9(19) . . ?
C1 C17 H17A 111.0(19) . . ?
N6 C17 H17B 118(3) . . ?
C1 C17 H17B 102(3) . . ?
H17A C17 H17B 108(4) . . ?
N6 C18 C19 112.0(2) . . ?
N6 C18 H18A 100(2) . . ?
C19 C18 H18A 116(2) . . ?
N6 C18 H18B 108(2) . . ?
C19 C18 H18B 113(2) . . ?
H18A C18 H18B 108(3) . . ?
N7 C19 C18 114.2(2) . . ?
N7 C19 H19A 106(2) . . ?
C18 C19 H19A 104(2) . . ?
N7 C19 H19B 116(2) . . ?
C18 C19 H19B 104(2) . . ?
H19A C19 H19B 112(3) . . ?
N7 C20 C21 112.4(2) . . ?
N7 C20 H20A 108(2) . . ?
C21 C20 H20A 108(2) . . ?
N7 C20 H20B 108.7(19) . . ?
C21 C20 H20B 110.4(19) . . ?
H20A C20 H20B 109(3) . . ?
N8 C21 C20 111.7(2) . . ?
N8 C21 H21A 107(2) . . ?
C20 C21 H21A 109(2) . . ?
N8 C21 H21B 95(2) . . ?
C20 C21 H21B 119(2) . . ?
H21A C21 H21B 114(3) . . ?
N8 C22 C23 113.2(2) . . ?
N8 C22 H22A 108.0(17) . . ?
C23 C22 H22A 106.2(17) . . ?
N8 C22 H22B 112(3) . . ?
C23 C22 H22B 111(2) . . ?
H22A C22 H22B 106(3) . . ?
N6 C23 C22 112.6(2) . . ?
N6 C23 H23A 113.2(18) . . ?
C22 C23 H23A 110.3(19) . . ?
N6 C23 H23B 114.1(17) . . ?
C22 C23 H23B 110.4(16) . . ?
H23A C23 H23B 95(2) . . ?
C26 C24 N7 111.7(2) . . ?
C26 C24 C25 111.0(3) . . ?
N7 C24 C25 113.5(3) . . ?
C26 C24 H24 112(2) . . ?
N7 C24 H24 101(2) . . ?
C25 C24 H24 107(2) . . ?
C24 C25 H25A 120(2) . . ?
C24 C25 H25B 121(3) . . ?
H25A C25 H25B 93(3) . . ?
C24 C25 H25C 116(2) . . ?
H25A C25 H25C 106(3) . . ?
H25B C25 H25C 97(3) . . ?
C24 C26 H26A 113.1(18) . . ?
C24 C26 H26B 106(3) . . ?
H26A C26 H26B 106(3) . . ?
C24 C26 H26C 110.2(17) . . ?
H26A C26 H26C 109(2) . . ?
H26B C26 H26C 113(3) . . ?
N8 C27 C28 114.0(3) . . ?
N8 C27 C29 110.5(2) . . ?
C28 C27 C29 110.0(3) . . ?
N8 C27 H27 110.1(19) . . ?
C28 C27 H27 108.1(18) . . ?
C29 C27 H27 103.6(19) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 112.8(18) . . ?
C27 C29 H29B 113(2) . . ?
H29A C29 H29B 98(3) . . ?
C27 C29 H29C 123(3) . . ?
H29A C29 H29C 99(3) . . ?
H29B C29 H29C 108(3) . . ?
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
Zn1 N1 1.955(2) . ?
Zn1 O1 2.000(2) . ?
Zn1 N4 2.104(2) . ?
Zn1 N5 2.137(2) . ?
Zn1 N3 2.470(2) . ?
Zn2 N2 1.965(2) . ?
Zn2 O1 2.0118(19) . ?
Zn2 N7 2.104(2) . ?
Zn2 N8 2.125(2) . ?
Zn2 N6 2.401(2) . ?
Cl1 O5 1.428(3) . ?
Cl1 O2 1.433(3) . ?
Cl1 O4 1.434(2) . ?
Cl1 O3 1.443(2) . ?
Cl2 O8A 1.24(4) . ?
Cl2 O9 1.390(4) . ?
Cl2 O6 1.419(3) . ?
Cl2 O7A 1.44(3) . ?
Cl2 O7 1.441(4) . ?
Cl2 O8 1.448(4) . ?
Cl2 O9A 1.48(3) . ?
O1 H1O 0.75(4) . ?
N1 C3 1.336(3) . ?
N1 N2 1.353(3) . ?
N2 C1 1.341(3) . ?
N3 C10 1.462(4) . ?
N3 C4 1.473(4) . ?
N3 C5 1.479(4) . ?
N4 C7 1.485(4) . ?
N4 C6 1.492(4) . ?
N4 C11 1.502(4) . ?
N5 C9 1.490(4) . ?
N5 C8 1.496(4) . ?
N5 C14 1.513(4) . ?
N6 C23 1.462(4) . ?
N6 C17 1.471(4) . ?
N6 C18 1.472(3) . ?
N7 C20 1.497(4) . ?
N7 C19 1.502(4) . ?
N7 C24 1.515(4) . ?
N8 C21 1.494(4) . ?
N8 C22 1.498(3) . ?
N8 C27 1.502(3) . ?
C1 C2 1.393(4) . ?
C1 C17 1.504(4) . ?
C2 C3 1.399(4) . ?
C2 H2 0.96(3) . ?
C3 C4 1.508(4) . ?
C4 H4A 0.95(3) . ?
C4 H4B 0.91(4) . ?
C5 C6 1.520(5) . ?
C5 H5A 1.05(3) . ?
C5 H5B 0.86(4) . ?
C6 H6A 0.99(4) . ?
C6 H6B 0.98(5) . ?
C7 C8 1.510(5) . ?
C7 H7A 0.70(4) . ?
C7 H7B 1.00(5) . ?
C8 H8A 1.07(3) . ?
C8 H8B 0.74(4) . ?
C9 C10 1.535(5) . ?
C9 H9A 0.96(5) . ?
C9 H9B 1.01(5) . ?
C10 H10A 0.94(4) . ?
C10 H10B 0.92(3) . ?
C11 C12 1.514(5) . ?
C11 C13 1.521(4) . ?
C11 H11 0.81(5) . ?
C12 H12A 1.02(3) . ?
C12 H12B 0.92(5) . ?
C12 H12C 1.17(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.524(5) . ?
C14 C16 1.526(5) . ?
C14 H14 1.07(6) . ?
C15 H15A 1.11(4) . ?
C15 H15B 1.08(4) . ?
C15 H15C 0.91(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.97(3) . ?
C17 H17B 0.76(4) . ?
C18 C19 1.521(4) . ?
C18 H18A 0.89(4) . ?
C18 H18B 0.97(4) . ?
C19 H19A 0.95(4) . ?
C19 H19B 0.96(4) . ?
C20 C21 1.520(4) . ?
C20 H20A 0.87(4) . ?
C20 H20B 1.00(3) . ?
C21 H21A 0.94(4) . ?
C21 H21B 0.89(4) . ?
C22 C23 1.523(4) . ?
C22 H22A 1.07(3) . ?
C22 H22B 0.74(3) . ?
C23 H23A 0.91(3) . ?
C23 H23B 1.04(3) . ?
C24 C26 1.502(5) . ?
C24 C25 1.529(4) . ?
C24 H24 0.94(4) . ?
C25 H25A 0.96(4) . ?
C25 H25B 1.13(5) . ?
C25 H25C 1.01(4) . ?
C26 H26A 1.03(4) . ?
C26 H26B 0.90(4) . ?
C26 H26C 1.13(3) . ?
C27 C28 1.519(4) . ?
C27 C29 1.523(4) . ?
C27 H27 0.97(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 1.00(3) . ?
C29 H29B 0.98(4) . ?
C29 H29C 0.95(4) . ?
