#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:41:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179151 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/12/4311228.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_4311228
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         'C31 H67 N8 O4 P Zn2 2+, 2( Cl O4 -)'
_chemical_formula_sum            'C31 H67 Cl2 N8 O12 P Zn2'
_chemical_formula_weight         976.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 93.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.064(3)
_cell_length_b                   13.314(3)
_cell_length_c                   49.814(10)
_cell_measurement_reflns_used    64347
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.23
_cell_measurement_theta_min      1.78
_cell_volume                     8651(3)
_computing_cell_refinement       'Siemens SAINT (V. 6.31a, Siemens 2002)'
_computing_data_collection       'Proteum (Version 1.35)'
_computing_data_reduction        'Siemens SAINT (V. 6.31a, Siemens 2002)'
_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      100(2)
_diffrn_detector_area_resol_mean '5.602 pixels/mm'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker three circle diffractometer'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  'mirror system'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            64317
_diffrn_reflns_theta_full        60.23
_diffrn_reflns_theta_max         60.23
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.403
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.000328(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1350
_refine_ls_number_reflns         12679
_refine_ls_number_restraints     2606
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0325P)²+7.8895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                12375
_reflns_number_total             12679
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035491dsi20031229_084522_4.cif
_cod_data_source_block           5b
_cod_database_code               4311228
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Zn21 Zn 0.97030(2) 0.82154(2) 0.165130(5) 0.02309(8) Uani 1 1 d . . .
Zn22 Zn 0.73551(2) 0.815517(19) 0.224127(5) 0.02111(8) Uani 1 1 d . A .
N27 N 0.75006(13) 0.75542(13) 0.26437(3) 0.0268(4) Uani 1 1 d DU . .
C211 C 0.6562(2) 0.6960(2) 0.26904(5) 0.0323(6) Uani 0.921(3) 1 d PDU A 1
H21A H 0.6501 0.6423 0.2553 0.039 Uiso 0.921(3) 1 calc PR A 1
H21B H 0.5960 0.7406 0.2661 0.039 Uiso 0.921(3) 1 calc PR A 1
C212 C 0.6507(2) 0.6474(3) 0.29664(6) 0.0444(7) Uani 0.921(3) 1 d PDU A 1
H21C H 0.6992 0.5913 0.2982 0.067 Uiso 0.921(3) 1 calc PR A 1
H21D H 0.5810 0.6226 0.2988 0.067 Uiso 0.921(3) 1 calc PR A 1
H21E H 0.6683 0.6972 0.3106 0.067 Uiso 0.921(3) 1 calc PR A 1
C213 C 0.84187(19) 0.68882(19) 0.26853(5) 0.0317(6) Uani 0.921(3) 1 d PDU A 1
H21F H 0.8281 0.6250 0.2588 0.038 Uiso 0.921(3) 1 calc PR A 1
H21G H 0.8513 0.6727 0.2879 0.038 Uiso 0.921(3) 1 calc PR A 1
C214 C 0.9401(3) 0.7325(5) 0.25938(11) 0.0369(11) Uani 0.921(3) 1 d PDU A 1
H21H H 0.9278 0.7626 0.2415 0.055 Uiso 0.921(3) 1 calc PR A 1
H21I H 0.9916 0.6793 0.2585 0.055 Uiso 0.921(3) 1 calc PR A 1
H21J H 0.9650 0.7843 0.2721 0.055 Uiso 0.921(3) 1 calc PR A 1
C201 C 0.75960(19) 0.84406(18) 0.28270(5) 0.0303(6) Uani 0.921(3) 1 d PDU A 1
H20A H 0.8293 0.8727 0.2820 0.036 Uiso 0.921(3) 1 calc PR A 1
H20B H 0.7503 0.8220 0.3014 0.036 Uiso 0.921(3) 1 calc PR A 1
C202 C 0.68175(18) 0.92387(17) 0.27511(4) 0.0323(5) Uani 1 1 d DU . .
H20C H 0.6120 0.8985 0.2780 0.039 Uiso 0.921(3) 1 calc PR A 1
H20D H 0.6941 0.9837 0.2866 0.039 Uiso 0.921(3) 1 calc PR A 1
H20C H 0.7437 0.9479 0.2855 0.039 Uiso 0.079(3) 1 calc PR A 2
H20D H 0.6216 0.9579 0.2823 0.039 Uiso 0.079(3) 1 calc PR A 2
N26 N 0.68916(13) 0.95186(13) 0.24657(3) 0.0262(4) Uani 1 1 d D A .
C221 C 0.58955(16) 0.98560(16) 0.23377(4) 0.0296(5) Uani 1 1 d . . .
H22A H 0.5838 1.0594 0.2354 0.036 Uiso 1 1 calc R A .
H22B H 0.5327 0.9547 0.2432 0.036 Uiso 1 1 calc R . .
C222 C 0.58043(16) 0.95656(16) 0.20437(4) 0.0281(5) Uani 1 1 d . A .
H22C H 0.5118 0.9759 0.1967 0.034 Uiso 1 1 calc R . .
H22D H 0.6322 0.9939 0.1946 0.034 Uiso 1 1 calc R . .
N28 N 0.59562(13) 0.84659(13) 0.20045(3) 0.0242(4) Uani 1 1 d . . .
C231 C 0.50447(16) 0.79124(16) 0.20943(4) 0.0280(5) Uani 1 1 d . A .
H23A H 0.4423 0.8180 0.1996 0.034 Uiso 1 1 calc R . .
H23B H 0.4978 0.8043 0.2288 0.034 Uiso 1 1 calc R . .
C232 C 0.50914(18) 0.67861(17) 0.20499(5) 0.0322(5) Uani 1 1 d . . .
H23C H 0.4966 0.6639 0.1858 0.048 Uiso 1 1 calc R A .
H23D H 0.4567 0.6455 0.2152 0.048 Uiso 1 1 calc R . .
H23E H 0.5771 0.6536 0.2111 0.048 Uiso 1 1 calc R . .
C233 C 0.61478(16) 0.82595(17) 0.17168(4) 0.0278(5) Uani 1 1 d . A .
H23F H 0.6323 0.7540 0.1700 0.033 Uiso 1 1 calc R . .
H23G H 0.6754 0.8653 0.1669 0.033 Uiso 1 1 calc R . .
C234 C 0.52652(18) 0.84980(19) 0.15125(5) 0.0363(5) Uani 1 1 d . . .
H23H H 0.4683 0.8057 0.1544 0.054 Uiso 1 1 calc R A .
H23I H 0.5489 0.8390 0.1330 0.054 Uiso 1 1 calc R . .
H23J H 0.5057 0.9200 0.1533 0.054 Uiso 1 1 calc R . .
C203 C 0.77205(16) 1.02665(16) 0.24316(4) 0.0277(5) Uani 1 1 d D . .
H20E H 0.8239 1.0208 0.2583 0.033 Uiso 1 1 calc R A .
H20F H 0.7428 1.0952 0.2435 0.033 Uiso 1 1 calc R . .
C204 C 0.82276(15) 1.01100(15) 0.21721(4) 0.0242(4) Uani 1 1 d D A .
N22 N 0.83291(12) 0.91639(12) 0.20811(3) 0.0228(4) Uani 1 1 d . . .
N21 N 0.88297(12) 0.92170(12) 0.18455(3) 0.0231(4) Uani 1 1 d . A .
C205 C 0.86613(15) 1.07854(16) 0.20013(4) 0.0261(5) Uani 1 1 d . . .
H205 H 0.8695 1.1496 0.2018 0.031 Uiso 1 1 calc R A .
C206 C 0.90351(15) 1.01933(15) 0.18010(4) 0.0253(5) Uani 1 1 d D A .
C207 C 0.95712(17) 1.04643(17) 0.15523(5) 0.0326(5) Uani 1 1 d D . .
H20G H 0.9058 1.0758 0.1421 0.039 Uiso 0.158(2) 1 calc PR A 2
H20H H 1.0078 1.0997 0.1600 0.039 Uiso 0.158(2) 1 calc PR A 2
H20G H 0.9064 1.0553 0.1399 0.039 Uiso 0.842(2) 1 calc PR A 1
H20H H 0.9951 1.1103 0.1580 0.039 Uiso 0.842(2) 1 calc PR A 1
N23 N 1.0297(2) 0.9637(2) 0.14937(5) 0.0273(6) Uani 0.842(2) 1 d PDU A 1
C271 C 1.0356(2) 0.9474(2) 0.12004(6) 0.0315(6) Uani 0.842(2) 1 d PDU A 1
H27A H 1.0971 0.9071 0.1165 0.038 Uiso 0.842(2) 1 calc PR A 1
H27B H 1.0409 1.0127 0.1107 0.038 Uiso 0.842(2) 1 calc PR A 1
C272 C 0.9394(2) 0.8922(2) 0.10958(6) 0.0308(6) Uani 0.842(2) 1 d PDU A 1
H27C H 0.8787 0.9349 0.1122 0.037 Uiso 0.842(2) 1 calc PR A 1
H27D H 0.9431 0.8802 0.0900 0.037 Uiso 0.842(2) 1 calc PR A 1
N25 N 0.9265(3) 0.7942(2) 0.12346(8) 0.0296(6) Uani 0.842(2) 1 d PDU A 1
C261 C 0.8131(3) 0.7670(3) 0.12229(12) 0.0333(10) Uani 0.842(2) 1 d PDU A 1
H26A H 0.8052 0.7023 0.1318 0.040 Uiso 0.842(2) 1 calc PR A 1
H26B H 0.7761 0.8188 0.1322 0.040 Uiso 0.842(2) 1 calc PR A 1
C262 C 0.7623(6) 0.7576(5) 0.09419(15) 0.0390(14) Uani 0.842(2) 1 d PDU A 1
H26C H 0.7675 0.8217 0.0847 0.058 Uiso 0.842(2) 1 calc PR A 1
H26D H 0.6899 0.7400 0.0955 0.058 Uiso 0.842(2) 1 calc PR A 1
H26E H 0.7966 0.7050 0.0843 0.058 Uiso 0.842(2) 1 calc PR A 1
C263 C 0.9885(3) 0.7168(3) 0.11010(6) 0.0386(7) Uani 0.842(2) 1 d PDU A 1
H26F H 1.0619 0.7355 0.1124 0.046 Uiso 0.842(2) 1 calc PR A 1
H26G H 0.9693 0.7169 0.0906 0.046 Uiso 0.842(2) 1 calc PR A 1
C264 C 0.9751(3) 0.6098(2) 0.12104(6) 0.0415(7) Uani 0.842(2) 1 d PDU A 1
H26H H 0.9818 0.6110 0.1407 0.062 Uiso 0.842(2) 1 calc PR A 1
H26I H 1.0278 0.5658 0.1142 0.062 Uiso 0.842(2) 1 calc PR A 1
H26J H 0.9071 0.5844 0.1152 0.062 Uiso 0.842(2) 1 calc PR A 1
C208 C 1.1302(2) 0.9796(2) 0.16336(7) 0.0326(7) Uani 0.842(2) 1 d PDU A 1
H20E H 1.1208 1.0124 0.1809 0.039 Uiso 0.842(2) 1 calc PR A 1
H20F H 1.1716 1.0250 0.1526 0.039 Uiso 0.842(2) 1 calc PR A 1
C209 C 1.18782(19) 0.8803(2) 0.16801(5) 0.0313(6) Uani 0.842(2) 1 d PDU A 1
H20G H 1.2100 0.8551 0.1506 0.038 Uiso 0.842(2) 1 calc PR A 1
H20H H 1.2502 0.8928 0.1798 0.038 Uiso 0.842(2) 1 calc PR A 1
N24 N 1.12488(19) 0.8014(2) 0.18060(5) 0.0281(6) Uani 0.842(2) 1 d PDU A 1
C281 C 1.1555(2) 0.6980(2) 0.17122(6) 0.0322(6) Uani 0.842(2) 1 d PDU A 1
H28A H 1.1107 0.6481 0.1795 0.039 Uiso 0.842(2) 1 calc PR A 1
H28B H 1.1412 0.6946 0.1515 0.039 Uiso 0.842(2) 1 calc PR A 1
C282 C 1.2652(2) 0.6666(2) 0.17722(6) 0.0378(7) Uani 0.842(2) 1 d PDU A 1
H28C H 1.2754 0.5986 0.1703 0.057 Uiso 0.842(2) 1 calc PR A 1
H28D H 1.2805 0.6674 0.1967 0.057 Uiso 0.842(2) 1 calc PR A 1
H28E H 1.3110 0.7134 0.1686 0.057 Uiso 0.842(2) 1 calc PR A 1
C283 C 1.1355(2) 0.8002(3) 0.21078(5) 0.0343(7) Uani 0.842(2) 1 d PDU A 1
H28F H 1.0899 0.7471 0.2173 0.041 Uiso 0.842(2) 1 calc PR A 1
H28G H 1.2068 0.7808 0.2163 0.041 Uiso 0.842(2) 1 calc PR A 1
C284 C 1.1117(2) 0.8958(2) 0.22478(7) 0.0404(7) Uani 0.842(2) 1 d PDU A 1
H28H H 1.1149 0.8846 0.2443 0.061 Uiso 0.842(2) 1 calc PR A 1
H28I H 1.0427 0.9184 0.2189 0.061 Uiso 0.842(2) 1 calc PR A 1
H28J H 1.1618 0.9473 0.2204 0.061 Uiso 0.842(2) 1 calc PR A 1
P21 P 0.84280(4) 0.63110(4) 0.192564(11) 0.02431(12) Uani 1 1 d . . .
O21 O 0.92483(11) 0.69246(10) 0.18107(3) 0.0298(3) Uani 1 1 d . A .
O22 O 0.76358(11) 0.68340(10) 0.20781(3) 0.0278(3) Uani 1 1 d . A .
O23 O 0.89109(11) 0.54940(11) 0.21247(3) 0.0306(3) Uani 1 1 d . A .
C230 C 0.96124(19) 0.47642(18) 0.20249(6) 0.0423(6) Uani 1 1 d . . .
H23K H 0.9232 0.4161 0.1967 0.063 Uiso 1 1 calc R A .
H23L H 1.0125 0.4587 0.2168 0.063 Uiso 1 1 calc R . .
H23M H 0.9956 0.5049 0.1872 0.063 Uiso 1 1 calc R . .
O24 O 0.78994(11) 0.57027(11) 0.16825(3) 0.0303(3) Uani 1 1 d . A .
C240 C 0.70927(18) 0.50059(18) 0.17436(5) 0.0397(6) Uani 1 1 d . . .
H24A H 0.7358 0.4519 0.1878 0.060 Uiso 1 1 calc R A .
H24B H 0.6855 0.4651 0.1579 0.060 Uiso 1 1 calc R . .
H24C H 0.6520 0.5376 0.1815 0.060 Uiso 1 1 calc R . .
C29B C 1.1568(14) 0.9534(12) 0.1719(3) 0.039(3) Uani 0.158(2) 1 d PDU A 2
H29A H 1.1315 1.0037 0.1846 0.047 Uiso 0.158(2) 1 calc PR A 2
H29B H 1.2325 0.9580 0.1728 0.047 Uiso 0.158(2) 1 calc PR A 2
C266 C 1.0603(10) 0.6323(10) 0.1227(3) 0.033(3) Uani 0.158(2) 1 d PDU A 2
H26K H 1.0636 0.5613 0.1176 0.049 Uiso 0.158(2) 1 calc PR A 2
H26L H 1.0781 0.6393 0.1420 0.049 Uiso 0.158(2) 1 calc PR A 2
H26M H 1.1088 0.6709 0.1125 0.049 Uiso 0.158(2) 1 calc PR A 2
C285 C 1.1165(9) 0.8650(12) 0.2107(2) 0.023(2) Uani 0.158(2) 1 d PDU A 2
H28K H 1.0915 0.8010 0.2180 0.028 Uiso 0.158(2) 1 calc PR A 2
H28L H 1.0629 0.9162 0.2131 0.028 Uiso 0.158(2) 1 calc PR A 2
C286 C 1.2130(9) 0.8966(11) 0.2275(3) 0.031(3) Uani 0.158(2) 1 d PDU A 2
H28M H 1.1965 0.9033 0.2464 0.046 Uiso 0.158(2) 1 calc PR A 2
H28N H 1.2377 0.9611 0.2210 0.046 Uiso 0.158(2) 1 calc PR A 2
H28O H 1.2663 0.8455 0.2260 0.046 Uiso 0.158(2) 1 calc PR A 2
C287 C 1.2032(10) 0.7686(9) 0.1774(3) 0.031(2) Uani 0.158(2) 1 d PDU A 2
H28P H 1.2729 0.7937 0.1824 0.037 Uiso 0.158(2) 1 calc PR A 2
H28Q H 1.2010 0.7513 0.1580 0.037 Uiso 0.158(2) 1 calc PR A 2
N23B N 1.0099(11) 0.9664(13) 0.1418(3) 0.033(3) Uani 0.158(2) 1 d PDU A 2
N24B N 1.1278(10) 0.8515(9) 0.1814(2) 0.028(2) Uani 0.158(2) 1 d PDU A 2
N25B N 0.9310(16) 0.7777(11) 0.1244(5) 0.036(2) Uani 0.158(2) 1 d PDU A 2
C28B C 1.1192(10) 0.9801(12) 0.1453(3) 0.042(2) Uani 0.158(2) 1 d PDU A 2
H28R H 1.1534 0.9380 0.1320 0.050 Uiso 0.158(2) 1 calc PR A 2
H28S H 1.1362 1.0511 0.1417 0.050 Uiso 0.158(2) 1 calc PR A 2
C273 C 0.9794(16) 0.9522(11) 0.1134(3) 0.039(2) Uani 0.158(2) 1 d PDU A 2
H27E H 0.9107 0.9821 0.1098 0.047 Uiso 0.158(2) 1 calc PR A 2
H27F H 1.0280 0.9890 0.1025 0.047 Uiso 0.158(2) 1 calc PR A 2
C274 C 0.9763(14) 0.8476(11) 0.1049(3) 0.041(2) Uani 0.158(2) 1 d PDU A 2
H27G H 1.0470 0.8253 0.1019 0.049 Uiso 0.158(2) 1 calc PR A 2
H27H H 0.9361 0.8430 0.0875 0.049 Uiso 0.158(2) 1 calc PR A 2
C265 C 0.9537(12) 0.6710(13) 0.1166(4) 0.044(3) Uani 0.158(2) 1 d PDU A 2
H26N H 0.9057 0.6266 0.1257 0.052 Uiso 0.158(2) 1 calc PR A 2
H26O H 0.9381 0.6643 0.0970 0.052 Uiso 0.158(2) 1 calc PR A 2
C21B C 0.6717(15) 0.8146(10) 0.2790(4) 0.031(3) Uani 0.079(3) 1 d PDU A 2
H21K H 0.6021 0.7933 0.2724 0.037 Uiso 0.079(3) 1 calc PR A 2
H21L H 0.6796 0.7992 0.2984 0.037 Uiso 0.079(3) 1 calc PR A 2
C216 C 0.946(2) 0.745(7) 0.2633(12) 0.033(6) Uani 0.079(3) 1 d PDU A 2
H21M H 1.0069 0.7458 0.2758 0.049 Uiso 0.079(3) 1 calc PR A 2
H21N H 0.9492 0.8020 0.2509 0.049 Uiso 0.079(3) 1 calc PR A 2
H21O H 0.9438 0.6822 0.2531 0.049 Uiso 0.079(3) 1 calc PR A 2
C267 C 0.8159(16) 0.792(2) 0.1230(7) 0.035(3) Uani 0.158(2) 1 d PDU A 2
H26P H 0.8010 0.8591 0.1304 0.042 Uiso 0.158(2) 1 calc PR A 2
H26Q H 0.7858 0.7415 0.1348 0.042 Uiso 0.158(2) 1 calc PR A 2
C268 C 0.762(3) 0.784(3) 0.0952(9) 0.043(6) Uani 0.158(2) 1 d PDU A 2
H26R H 0.6877 0.7802 0.0970 0.065 Uiso 0.158(2) 1 calc PR A 2
H26S H 0.7852 0.7230 0.0863 0.065 Uiso 0.158(2) 1 calc PR A 2
H26T H 0.7783 0.8428 0.0845 0.065 Uiso 0.158(2) 1 calc PR A 2
C218 C 0.679(2) 0.595(2) 0.2874(5) 0.031(5) Uani 0.079(3) 1 d PDU A 2
H21P H 0.6489 0.5299 0.2829 0.046 Uiso 0.079(3) 1 calc PR A 2
H21Q H 0.6311 0.6354 0.2973 0.046 Uiso 0.079(3) 1 calc PR A 2
H21R H 0.7429 0.5860 0.2985 0.046 Uiso 0.079(3) 1 calc PR A 2
C217 C 0.7029(19) 0.6500(12) 0.2616(4) 0.026(4) Uani 0.079(3) 1 d PDU A 2
H21S H 0.6383 0.6554 0.2504 0.031 Uiso 0.079(3) 1 calc PR A 2
H21T H 0.7503 0.6074 0.2517 0.031 Uiso 0.079(3) 1 calc PR A 2
C215 C 0.8505(12) 0.754(2) 0.2791(5) 0.036(4) Uani 0.079(3) 1 d PDU A 2
H21U H 0.8507 0.6973 0.2920 0.043 Uiso 0.079(3) 1 calc PR A 2
H21V H 0.8565 0.8165 0.2899 0.043 Uiso 0.079(3) 1 calc PR A 2
C288 C 1.1845(12) 0.6729(11) 0.1934(4) 0.054(4) Uani 0.158(2) 1 d PDU A 2
H28T H 1.2369 0.6228 0.1897 0.081 Uiso 0.158(2) 1 calc PR A 2
H28U H 1.1165 0.6460 0.1882 0.081 Uiso 0.158(2) 1 calc PR A 2
H28V H 1.1883 0.6886 0.2127 0.081 Uiso 0.158(2) 1 calc PR A 2
Zn1 Zn 0.756511(19) 0.247685(19) 0.041889(5) 0.02018(8) Uani 1 1 d . . .
Zn2 Zn 0.466855(19) 0.308342(19) 0.080180(5) 0.02099(8) Uani 1 1 d . . .
N7 N 0.44608(13) 0.41528(14) 0.11131(4) 0.0306(4) Uani 1 1 d . . .
C11 C 0.45460(18) 0.36120(19) 0.13824(5) 0.0357(5) Uani 1 1 d . . .
H11A H 0.4100 0.3011 0.1368 0.043 Uiso 1 1 calc R . .
H11B H 0.5260 0.3370 0.1411 0.043 Uiso 1 1 calc R . .
C12 C 0.4281(2) 0.4177(2) 0.16297(5) 0.0459(6) Uani 1 1 d . . .
H12A H 0.4752 0.4746 0.1658 0.069 Uiso 1 1 calc R . .
H12B H 0.4343 0.3729 0.1786 0.069 Uiso 1 1 calc R . .
H12C H 0.3576 0.4426 0.1607 0.069 Uiso 1 1 calc R . .
C13 C 0.53135(17) 0.48873(17) 0.10820(5) 0.0329(5) Uani 1 1 d . . .
H13A H 0.5371 0.5006 0.0887 0.040 Uiso 1 1 calc R . .
H13B H 0.5959 0.4562 0.1150 0.040 Uiso 1 1 calc R . .
C14 C 0.5253(2) 0.59088(19) 0.12183(6) 0.0460(6) Uani 1 1 d . . .
H14A H 0.4666 0.6284 0.1139 0.069 Uiso 1 1 calc R . .
H14B H 0.5885 0.6285 0.1193 0.069 Uiso 1 1 calc R . .
H14C H 0.5170 0.5814 0.1411 0.069 Uiso 1 1 calc R . .
C1 C 0.34299(17) 0.46011(18) 0.10654(5) 0.0368(5) Uani 1 1 d . . .
H1A H 0.3373 0.5209 0.1178 0.044 Uiso 1 1 calc R . .
H1B H 0.2902 0.4115 0.1117 0.044 Uiso 1 1 calc R . .
C2 C 0.32444(19) 0.48792(18) 0.07720(5) 0.0392(6) Uani 1 1 d . . .
H2A H 0.2534 0.5129 0.0740 0.047 Uiso 1 1 calc R . .
H2B H 0.3719 0.5424 0.0726 0.047 Uiso 1 1 calc R . .
N6 N 0.34059(13) 0.39906(14) 0.05977(4) 0.0302(4) Uani 1 1 d . . .
C21 C 0.25188(16) 0.33063(18) 0.05912(5) 0.0346(5) Uani 1 1 d . . .
H21K H 0.1991 0.3543 0.0455 0.042 Uiso 1 1 calc R . .
H21L H 0.2214 0.3306 0.0769 0.042 Uiso 1 1 calc R . .
C22 C 0.28412(17) 0.22667(19) 0.05233(5) 0.0335(5) Uani 1 1 d . . .
H22E H 0.3137 0.2268 0.0345 0.040 Uiso 1 1 calc R . .
H22F H 0.2233 0.1822 0.0513 0.040 Uiso 1 1 calc R . .
N8 N 0.36232(13) 0.18618(13) 0.07301(4) 0.0277(4) Uani 1 1 d . . .
C31 C 0.30805(17) 0.14957(18) 0.09667(5) 0.0337(5) Uani 1 1 d . . .
H31A H 0.2549 0.1006 0.0904 0.040 Uiso 1 1 calc R . .
H31B H 0.2728 0.2070 0.1048 0.040 Uiso 1 1 calc R . .
C32 C 0.37741(18) 0.10065(19) 0.11799(5) 0.0381(6) Uani 1 1 d . . .
H32A H 0.3976 0.0340 0.1118 0.057 Uiso 1 1 calc R . .
H32B H 0.3411 0.0940 0.1346 0.057 Uiso 1 1 calc R . .
H32C H 0.4387 0.1421 0.1214 0.057 Uiso 1 1 calc R . .
C33 C 0.42258(18) 0.10545(17) 0.06068(5) 0.0348(5) Uani 1 1 d . . .
H33A H 0.4741 0.0804 0.0744 0.042 Uiso 1 1 calc R . .
H33B H 0.4604 0.1354 0.0460 0.042 Uiso 1 1 calc R . .
C34 C 0.3623(2) 0.0168(2) 0.04947(6) 0.0580(8) Uani 1 1 d . . .
H34A H 0.3245 -0.0141 0.0638 0.087 Uiso 1 1 calc R . .
H34B H 0.4095 -0.0326 0.0424 0.087 Uiso 1 1 calc R . .
H34C H 0.3140 0.0395 0.0350 0.087 Uiso 1 1 calc R . .
C3 C 0.37054(16) 0.42495(18) 0.03229(5) 0.0334(5) Uani 1 1 d . . .
H3A H 0.3861 0.4976 0.0315 0.040 Uiso 1 1 calc R . .
H3B H 0.3123 0.4110 0.0192 0.040 Uiso 1 1 calc R . .
C4 C 0.46262(15) 0.36602(16) 0.02455(4) 0.0266(5) Uani 1 1 d . . .
N2 N 0.52963(12) 0.33212(12) 0.04398(3) 0.0223(4) Uani 1 1 d . . .
N1 N 0.60701(12) 0.28293(13) 0.03149(3) 0.0221(4) Uani 1 1 d . . .
C5 C 0.49503(16) 0.34094(17) -0.00057(4) 0.0299(5) Uani 1 1 d . . .
H5 H 0.4624 0.3559 -0.0176 0.036 Uiso 1 1 calc R . .
C6 C 0.58574(16) 0.28904(16) 0.00477(4) 0.0256(5) Uani 1 1 d . . .
C7 C 0.65639(17) 0.23716(18) -0.01359(4) 0.0309(5) Uani 1 1 d . . .
H7A H 0.6373 0.1654 -0.0154 0.037 Uiso 1 1 calc R . .
H7B H 0.6498 0.2681 -0.0317 0.037 Uiso 1 1 calc R . .
N3 N 0.76372(13) 0.24594(13) -0.00254(3) 0.0267(4) Uani 1 1 d . . .
C71 C 0.82737(17) 0.15906(17) -0.00977(4) 0.0306(5) Uani 1 1 d . . .
H71A H 0.9008 0.1779 -0.0082 0.037 Uiso 1 1 calc R . .
H71B H 0.8099 0.1391 -0.0286 0.037 Uiso 1 1 calc R . .
C72 C 0.80849(17) 0.07172(17) 0.00884(4) 0.0303(5) Uani 1 1 d . . .
H72A H 0.7373 0.0475 0.0055 0.036 Uiso 1 1 calc R . .
H72B H 0.8554 0.0159 0.0049 0.036 Uiso 1 1 calc R . .
N5 N 0.82492(13) 0.10091(13) 0.03759(3) 0.0251(4) Uani 1 1 d . . .
C61 C 0.93617(16) 0.11488(17) 0.04563(4) 0.0277(5) Uani 1 1 d . . .
H61A H 0.9416 0.1376 0.0646 0.033 Uiso 1 1 calc R . .
H61B H 0.9629 0.1697 0.0346 0.033 Uiso 1 1 calc R . .
C62 C 1.00570(17) 0.02372(17) 0.04311(4) 0.0316(5) Uani 1 1 d . . .
H62A H 0.9819 -0.0309 0.0544 0.047 Uiso 1 1 calc R . .
H62B H 1.0761 0.0418 0.0490 0.047 Uiso 1 1 calc R . .
H62C H 1.0038 0.0017 0.0243 0.047 Uiso 1 1 calc R . .
C63 C 0.78206(17) 0.02250(16) 0.05509(4) 0.0298(5) Uani 1 1 d . . .
H63A H 0.8022 0.0382 0.0741 0.036 Uiso 1 1 calc R . .
H63B H 0.8128 -0.0431 0.0508 0.036 Uiso 1 1 calc R . .
C64 C 0.66628(18) 0.01333(19) 0.05208(5) 0.0386(6) Uani 1 1 d . . .
H64A H 0.6354 0.0803 0.0527 0.058 Uiso 1 1 calc R . .
H64B H 0.6420 -0.0276 0.0668 0.058 Uiso 1 1 calc R . .
H64C H 0.6466 -0.0187 0.0348 0.058 Uiso 1 1 calc R . .
C8 C 0.80899(17) 0.34284(18) -0.01012(4) 0.0322(5) Uani 1 1 d . . .
H8A H 0.7544 0.3943 -0.0122 0.039 Uiso 1 1 calc R . .
H8B H 0.8408 0.3357 -0.0276 0.039 Uiso 1 1 calc R . .
C9 C 0.88942(17) 0.37665(17) 0.01113(4) 0.0307(5) Uani 1 1 d . . .
H9A H 0.9481 0.3295 0.0115 0.037 Uiso 1 1 calc R . .
H9B H 0.9150 0.4439 0.0063 0.037 Uiso 1 1 calc R . .
N4 N 0.84774(13) 0.38102(13) 0.03841(3) 0.0250(4) Uani 1 1 d . . .
C81 C 0.77865(17) 0.47031(16) 0.03957(5) 0.0313(5) Uani 1 1 d . . .
H81A H 0.7200 0.4610 0.0263 0.038 Uiso 1 1 calc R . .
H81B H 0.8167 0.5306 0.0342 0.038 Uiso 1 1 calc R . .
C82 C 0.73779(17) 0.48884(17) 0.06692(5) 0.0347(5) Uani 1 1 d . . .
H82A H 0.7043 0.4278 0.0731 0.052 Uiso 1 1 calc R . .
H82B H 0.6880 0.5439 0.0657 0.052 Uiso 1 1 calc R . .
H82C H 0.7946 0.5068 0.0797 0.052 Uiso 1 1 calc R . .
C83 C 0.93475(15) 0.38717(16) 0.05920(4) 0.0274(5) Uani 1 1 d . . .
H83A H 0.9773 0.3261 0.0578 0.033 Uiso 1 1 calc R . .
H83B H 0.9061 0.3866 0.0772 0.033 Uiso 1 1 calc R . .
C84 C 1.00400(17) 0.47848(18) 0.05745(5) 0.0361(5) Uani 1 1 d . . .
H84A H 1.0372 0.4776 0.0403 0.054 Uiso 1 1 calc R . .
H84B H 1.0565 0.4769 0.0723 0.054 Uiso 1 1 calc R . .
H84C H 0.9630 0.5398 0.0586 0.054 Uiso 1 1 calc R . .
P1 P 0.69831(4) 0.22863(4) 0.104656(10) 0.02074(12) Uani 1 1 d . . .
O1 O 0.76722(10) 0.23534(10) 0.08181(3) 0.0228(3) Uani 1 1 d . . .
O2 O 0.58532(10) 0.23554(11) 0.09896(3) 0.0253(3) Uani 1 1 d . . .
O3 O 0.72694(11) 0.31206(11) 0.12626(3) 0.0284(3) Uani 1 1 d . . .
C30 C 0.83233(17) 0.31810(19) 0.13723(5) 0.0345(5) Uani 1 1 d . . .
H30A H 0.8385 0.2828 0.1545 0.052 Uiso 1 1 calc R . .
H30B H 0.8515 0.3887 0.1399 0.052 Uiso 1 1 calc R . .
H30C H 0.8780 0.2868 0.1247 0.052 Uiso 1 1 calc R . .
O4 O 0.72698(10) 0.12493(11) 0.11888(3) 0.0274(3) Uani 1 1 d . . .
C40 C 0.67270(18) 0.0959(2) 0.14217(5) 0.0449(7) Uani 1 1 d . . .
H40A H 0.6726 0.1521 0.1549 0.067 Uiso 1 1 calc R . .
H40B H 0.7068 0.0379 0.1508 0.067 Uiso 1 1 calc R . .
H40C H 0.6019 0.0781 0.1366 0.067 Uiso 1 1 calc R . .
Cl1 Cl 0.85754(4) 0.75370(4) 0.015821(10) 0.02808(12) Uani 1 1 d D . .
O5 O 0.75359(14) 0.7733(2) 0.02049(4) 0.0681(6) Uani 1 1 d D . .
O6 O 0.86541(16) 0.65853(13) 0.00274(4) 0.0513(5) Uani 1 1 d D . .
O7 O 0.91854(15) 0.75318(17) 0.04039(4) 0.0583(5) Uani 1 1 d D . .
O8 O 0.89599(14) 0.82842(13) -0.00176(4) 0.0453(4) Uani 1 1 d D . .
Cl2 Cl 0.2883(3) 0.7765(3) 0.09362(8) 0.0290(6) Uani 0.645(8) 1 d PDU B 1
O9 O 0.3852(3) 0.7587(4) 0.08205(9) 0.0530(12) Uani 0.645(8) 1 d PDU B 1
O10 O 0.2710(4) 0.7009(3) 0.11322(9) 0.0597(14) Uani 0.645(8) 1 d PDU B 1
O11 O 0.2110(3) 0.7768(6) 0.07323(8) 0.0871(19) Uani 0.645(8) 1 d PDU B 1
O12 O 0.2902(5) 0.8703(3) 0.10689(10) 0.0766(17) Uani 0.645(8) 1 d PDU B 1
Cl2B Cl 0.2970(6) 0.7897(6) 0.09206(17) 0.0543(19) Uani 0.355(8) 1 d PDU B 2
O9B O 0.2481(8) 0.7186(5) 0.07446(13) 0.060(2) Uani 0.355(8) 1 d PDU B 2
O10B O 0.3974(6) 0.8135(9) 0.08499(18) 0.064(2) Uani 0.355(8) 1 d PDU B 2
O11B O 0.2358(6) 0.8776(5) 0.0904(2) 0.077(3) Uani 0.355(8) 1 d PDU B 2
O12B O 0.2944(8) 0.7540(11) 0.11890(14) 0.088(3) Uani 0.355(8) 1 d PDU B 2
Cl3 Cl 0.6477(4) 0.2890(5) 0.22157(11) 0.0347(9) Uani 0.61(3) 1 d PDU C 1
O13 O 0.6465(9) 0.2425(9) 0.24768(16) 0.0445(18) Uani 0.61(3) 1 d PDU C 1
O14 O 0.7530(6) 0.3067(10) 0.2172(2) 0.0453(18) Uani 0.61(3) 1 d PDU C 1
O15 O 0.5867(10) 0.3780(8) 0.2204(3) 0.051(2) Uani 0.61(3) 1 d PDU C 1
O16 O 0.6046(7) 0.2181(6) 0.20186(15) 0.0522(19) Uani 0.61(3) 1 d PDU C 1
Cl3B Cl 0.6367(9) 0.2849(8) 0.2179(3) 0.0499(16) Uani 0.39(3) 1 d PDU C 2
O13B O 0.6002(17) 0.3850(12) 0.2229(5) 0.065(4) Uani 0.39(3) 1 d PDU C 2
O14B O 0.5833(13) 0.2380(13) 0.1960(4) 0.090(4) Uani 0.39(3) 1 d PDU C 2
O15B O 0.7414(11) 0.2934(17) 0.2107(4) 0.058(3) Uani 0.39(3) 1 d PDU C 2
O16B O 0.6246(15) 0.2297(13) 0.2421(4) 0.049(3) Uani 0.39(3) 1 d PDU C 2
Cl4 Cl 0.12251(8) 0.33008(10) 0.14734(2) 0.0294(3) Uani 0.851(4) 1 d PDU D 1
O17 O 0.2093(3) 0.2644(6) 0.15016(17) 0.0458(15) Uani 0.851(4) 1 d PDU D 1
O18 O 0.0432(6) 0.2949(5) 0.16386(11) 0.0360(12) Uani 0.851(4) 1 d PDU D 1
O19 O 0.15277(16) 0.42964(15) 0.15617(5) 0.0480(6) Uani 0.851(4) 1 d PDU D 1
O20 O 0.08546(18) 0.3354(2) 0.11960(4) 0.0551(7) Uani 0.851(4) 1 d PDU D 1
Cl4B Cl 0.1127(5) 0.2954(6) 0.13956(15) 0.0343(15) Uani 0.149(4) 1 d PDU D 2
O17B O 0.2181(16) 0.271(3) 0.1471(10) 0.034(4) Uani 0.149(4) 1 d PDU D 2
O18B O 0.057(3) 0.288(3) 0.1635(6) 0.033(5) Uani 0.149(4) 1 d PDU D 2
O19B O 0.1105(13) 0.3959(9) 0.1305(4) 0.075(4) Uani 0.149(4) 1 d PDU D 2
O20B O 0.0731(8) 0.2288(10) 0.1203(2) 0.053(3) Uani 0.149(4) 1 d PDU D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O21 Zn21 N21 100.83(7) . . y
O21 Zn21 N24 92.55(8) . . y
N21 Zn21 N24 117.03(8) . . y
O21 Zn21 N25B 94.6(4) . . y
N21 Zn21 N25B 121.1(5) . . y
N24 Zn21 N25B 118.6(5) . . ?
O21 Zn21 N25 99.72(9) . . y
N21 Zn21 N25 116.30(10) . . y
N24 Zn21 N25 121.43(12) . . y
N25B Zn21 N25 6.2(5) . . ?
O21 Zn21 N24B 107.5(3) . . y
N21 Zn21 N24B 104.0(3) . . y
N24 Zn21 N24B 17.6(3) . . ?
N25B Zn21 N24B 124.5(6) . . y
N25 Zn21 N24B 125.3(3) . . ?
O21 Zn21 N23 176.17(8) . . y
N21 Zn21 N23 79.91(8) . . y
N24 Zn21 N23 83.80(9) . . y
N25B Zn21 N23 88.1(4) . . y
N25 Zn21 N23 83.21(10) . . y
N24B Zn21 N23 68.7(3) . . y
O21 Zn21 N23B 172.7(3) . . y
N21 Zn21 N23B 80.8(3) . . y
N24 Zn21 N23B 93.0(3) . . ?
N25B Zn21 N23B 78.6(5) . . y
N25 Zn21 N23B 73.3(3) . . ?
N24B Zn21 N23B 78.8(4) . . y
N23 Zn21 N23B 10.9(3) . . ?
O22 Zn22 N22 106.87(7) . . y
O22 Zn22 N27 92.47(6) . . y
N22 Zn22 N27 125.61(7) . . y
O22 Zn22 N28 96.69(6) . . y
N22 Zn22 N28 100.80(7) . . y
N27 Zn22 N28 127.36(7) . . y
O22 Zn22 N26 171.48(6) . . y
N22 Zn22 N26 81.56(7) . . y
N27 Zn22 N26 81.29(7) . . y
N28 Zn22 N26 82.69(7) . . y
C215 N27 C211 129.5(11) . . ?
C215 N27 C201 70.2(11) . . ?
C211 N27 C201 111.47(18) . . ?
C215 N27 C213 40.2(11) . . ?
C211 N27 C213 108.91(18) . . ?
C201 N27 C213 110.15(18) . . ?
C215 N27 C21B 112.1(13) . . ?
C211 N27 C21B 67.4(7) . . ?
C201 N27 C21B 47.8(8) . . ?
C213 N27 C21B 143.3(9) . . ?
C215 N27 C217 112.1(13) . . ?
C211 N27 C217 36.7(10) . . ?
C201 N27 C217 142.7(8) . . ?
C213 N27 C217 77.6(10) . . ?
C21B N27 C217 103.9(11) . . ?
C215 N27 Zn22 120.0(11) . . ?
C211 N27 Zn22 108.17(13) . . ?
C201 N27 Zn22 105.98(13) . . ?
C213 N27 Zn22 112.15(14) . . ?
C21B N27 Zn22 103.1(8) . . ?
C217 N27 Zn22 104.0(7) . . ?
N27 C211 C212 116.6(2) . . ?
N27 C213 C214 114.8(3) . . ?
N27 C201 C202 111.86(18) . . ?
C21B C202 N26 112.6(8) . . ?
C21B C202 C201 48.2(8) . . ?
N26 C202 C201 109.89(18) . . ?
C202 N26 C221 112.71(17) . . ?
C202 N26 C203 111.44(17) . . ?
C221 N26 C203 111.98(16) . . ?
C202 N26 Zn22 108.10(13) . . ?
C221 N26 Zn22 106.63(12) . . ?
C203 N26 Zn22 105.52(12) . . ?
N26 C221 C222 110.97(17) . . ?
N28 C222 C221 111.95(17) . . ?
C231 N28 C222 109.38(16) . . ?
C231 N28 C233 112.10(16) . . ?
C222 N28 C233 109.69(16) . . ?
C231 N28 Zn22 114.05(13) . . ?
C222 N28 Zn22 103.36(12) . . ?
C233 N28 Zn22 107.87(12) . . ?
N28 C231 C232 113.94(18) . . ?
N28 C233 C234 116.12(18) . . ?
N26 C203 C204 111.38(17) . . ?
N22 C204 C205 110.50(18) . . ?
N22 C204 C203 118.43(18) . . ?
C205 C204 C203 131.05(19) . . ?
C204 N22 N21 107.38(16) . . ?
C204 N22 Zn22 114.09(13) . . ?
N21 N22 Zn22 134.63(13) . . ?
C206 N21 N22 107.36(16) . . ?
C206 N21 Zn21 115.57(13) . . ?
N22 N21 Zn21 132.63(12) . . ?
C204 C205 C206 104.30(18) . . ?
N21 C206 C205 110.45(18) . . ?
N21 C206 C207 118.30(19) . . ?
C205 C206 C207 131.22(19) . . ?
N23B C207 N23 17.3(5) . . ?
N23B C207 C206 117.3(8) . . ?
N23 C207 C206 108.4(2) . . ?
C208 N23 C271 113.3(2) . . ?
C208 N23 C207 111.2(2) . . ?
C271 N23 C207 111.7(2) . . ?
C208 N23 Zn21 106.1(2) . . ?
C271 N23 Zn21 105.26(19) . . ?
C207 N23 Zn21 108.85(17) . . ?
N23 C271 C272 108.7(2) . . ?
N25 C272 C271 112.1(2) . . ?
C272 N25 C263 108.6(3) . . ?
C272 N25 C261 109.0(3) . . ?
C263 N25 C261 111.7(3) . . ?
C272 N25 Zn21 105.6(2) . . ?
C263 N25 Zn21 115.1(2) . . ?
C261 N25 Zn21 106.4(3) . . ?
C262 C261 N25 115.4(4) . . ?
N25 C263 C264 114.0(3) . . ?
N23 C208 C209 111.5(2) . . ?
N24 C209 C208 113.2(2) . . ?
C209 N24 C283 113.9(2) . . ?
C209 N24 C281 110.4(2) . . ?
C283 N24 C281 106.7(2) . . ?
C209 N24 Zn21 106.94(16) . . ?
C283 N24 Zn21 113.25(17) . . ?
C281 N24 Zn21 105.28(16) . . ?
C282 C281 N24 117.1(2) . . ?
C284 C283 N24 116.7(3) . . ?
O21 P21 O22 118.38(9) . . y
O21 P21 O23 110.41(9) . . y
O22 P21 O23 105.45(8) . . y
O21 P21 O24 106.24(9) . . y
O22 P21 O24 110.07(8) . . y
O23 P21 O24 105.65(8) . . y
P21 O21 Zn21 149.58(10) . . ?
P21 O22 Zn22 140.71(9) . . ?
C230 O23 P21 119.14(15) . . ?
C240 O24 P21 117.29(14) . . ?
C28B C29B N24B 116.0(13) . . ?
N24B C285 C286 116.6(10) . . ?
N24B C287 C288 114.6(11) . . ?
C28B N23B C207 110.2(12) . . ?
C28B N23B C273 110.2(15) . . ?
C207 N23B C273 115.5(11) . . ?
C28B N23B Zn21 107.0(10) . . ?
C207 N23B Zn21 104.8(9) . . ?
C273 N23B Zn21 108.7(10) . . ?
C285 N24B C29B 104.0(11) . . ?
C285 N24B C287 108.9(10) . . ?
C29B N24B C287 116.5(13) . . ?
C285 N24B Zn21 104.0(8) . . ?
C29B N24B Zn21 107.2(8) . . ?
C287 N24B Zn21 115.0(8) . . ?
C274 N25B C265 109.2(16) . . ?
C274 N25B C267 108.7(15) . . ?
C265 N25B C267 108.5(15) . . ?
C274 N25B Zn21 111.3(11) . . ?
C265 N25B Zn21 117.4(13) . . ?
C267 N25B Zn21 101.3(17) . . ?
C29B C28B N23B 111.4(13) . . ?
C274 C273 N23B 114.1(13) . . ?
C273 C274 N25B 114.4(13) . . ?
C266 C265 N25B 117.8(14) . . ?
C202 C21B N27 112.6(10) . . ?
N25B C267 C268 116(2) . . ?
C218 C217 N27 117.4(16) . . ?
N27 C215 C216 119(2) . . ?
O1 Zn1 N1 106.52(7) . . y
O1 Zn1 N4 98.06(6) . . y
N1 Zn1 N4 108.39(7) . . y
O1 Zn1 N5 91.02(6) . . y
N1 Zn1 N5 125.13(7) . . y
N4 Zn1 N5 120.24(7) . . y
O1 Zn1 N3 171.63(6) . . y
N1 Zn1 N3 80.97(7) . . y
N4 Zn1 N3 82.75(7) . . y
N5 Zn1 N3 81.45(6) . . y
O2 Zn2 N2 98.55(6) . . y
O2 Zn2 N7 96.26(7) . . y
N2 Zn2 N7 127.63(7) . . y
O2 Zn2 N8 100.28(7) . . y
N2 Zn2 N8 104.70(7) . . y
N7 Zn2 N8 121.50(7) . . y
O2 Zn2 N6 176.17(7) . . y
N2 Zn2 N6 80.67(7) . . y
N7 Zn2 N6 81.37(7) . . y
N8 Zn2 N6 83.53(7) . . y
C1 N7 C13 113.31(18) . . ?
C1 N7 C11 110.71(17) . . ?
C13 N7 C11 112.46(18) . . ?
C1 N7 Zn2 107.69(14) . . ?
C13 N7 Zn2 103.61(13) . . ?
C11 N7 Zn2 108.61(14) . . ?
C12 C11 N7 118.5(2) . . ?
N7 C13 C14 118.66(19) . . ?
N7 C1 C2 110.43(18) . . ?
N6 C2 C1 110.39(19) . . ?
C21 N6 C3 111.76(18) . . ?
C21 N6 C2 111.54(18) . . ?
C3 N6 C2 113.97(18) . . ?
C21 N6 Zn2 103.58(13) . . ?
C3 N6 Zn2 108.55(12) . . ?
C2 N6 Zn2 106.73(13) . . ?
N6 C21 C22 110.32(18) . . ?
C21 C22 N8 111.46(18) . . ?
C33 N8 C31 112.14(18) . . ?
C33 N8 C22 109.28(17) . . ?
C31 N8 C22 108.82(17) . . ?
C33 N8 Zn2 105.72(13) . . ?
C31 N8 Zn2 116.34(14) . . ?
C22 N8 Zn2 104.10(13) . . ?
N8 C31 C32 113.90(19) . . ?
N8 C33 C34 116.2(2) . . ?
N6 C3 C4 111.75(17) . . ?
N2 C4 C5 110.46(18) . . ?
N2 C4 C3 119.21(19) . . ?
C5 C4 C3 130.30(19) . . ?
C4 N2 N1 107.36(16) . . ?
C4 N2 Zn2 114.13(13) . . ?
N1 N2 Zn2 131.50(13) . . ?
C6 N1 N2 107.49(16) . . ?
C6 N1 Zn1 113.91(13) . . ?
N2 N1 Zn1 134.97(13) . . ?
C4 C5 C6 104.39(19) . . ?
N1 C6 C5 110.31(19) . . ?
N1 C6 C7 118.27(18) . . ?
C5 C6 C7 131.34(19) . . ?
N3 C7 C6 109.77(17) . . ?
C8 N3 C71 112.46(17) . . ?
C8 N3 C7 110.98(17) . . ?
C71 N3 C7 112.37(17) . . ?
C8 N3 Zn1 106.57(13) . . ?
C71 N3 Zn1 107.83(12) . . ?
C7 N3 Zn1 106.21(12) . . ?
N3 C71 C72 109.74(17) . . ?
N5 C72 C71 111.63(18) . . ?
C72 N5 C63 109.97(17) . . ?
C72 N5 C61 112.06(16) . . ?
C63 N5 C61 108.76(16) . . ?
C72 N5 Zn1 107.03(12) . . ?
C63 N5 Zn1 113.84(12) . . ?
C61 N5 Zn1 105.15(12) . . ?
N5 C61 C62 116.92(18) . . ?
N5 C63 C64 113.84(18) . . ?
N3 C8 C9 110.64(17) . . ?
N4 C9 C8 111.89(17) . . ?
C9 N4 C81 108.53(16) . . ?
C9 N4 C83 109.29(16) . . ?
C81 N4 C83 111.49(17) . . ?
C9 N4 Zn1 105.85(13) . . ?
C81 N4 Zn1 108.34(12) . . ?
C83 N4 Zn1 113.10(12) . . ?
N4 C81 C82 114.14(18) . . ?
N4 C83 C84 115.81(18) . . ?
O2 P1 O1 118.96(8) . . y
O2 P1 O3 106.32(8) . . y
O1 P1 O3 110.36(8) . . y
O2 P1 O4 110.20(8) . . y
O1 P1 O4 104.78(8) . . y
O3 P1 O4 105.48(8) . . y
P1 O1 Zn1 138.95(9) . . ?
P1 O2 Zn2 147.80(9) . . ?
C30 O3 P1 118.61(13) . . ?
C40 O4 P1 118.46(14) . . ?
O5 Cl1 O7 110.88(13) . . ?
O5 Cl1 O6 109.41(13) . . ?
O7 Cl1 O6 109.64(13) . . ?
O5 Cl1 O8 110.13(13) . . ?
O7 Cl1 O8 109.28(12) . . ?
O6 Cl1 O8 107.43(11) . . ?
O11 Cl2 O12 109.4(4) . . ?
O11 Cl2 O10 111.4(4) . . ?
O12 Cl2 O10 107.6(3) . . ?
O11 Cl2 O9 109.1(4) . . ?
O12 Cl2 O9 109.9(4) . . ?
O10 Cl2 O9 109.5(3) . . ?
O10B Cl2B O11B 109.2(7) . . ?
O10B Cl2B O9B 112.8(8) . . ?
O11B Cl2B O9B 106.4(7) . . ?
O10B Cl2B O12B 112.4(8) . . ?
O11B Cl2B O12B 106.7(8) . . ?
O9B Cl2B O12B 109.0(7) . . ?
O14 Cl3 O15 113.4(8) . . ?
O14 Cl3 O13 105.5(7) . . ?
O15 Cl3 O13 111.2(8) . . ?
O14 Cl3 O16 110.2(5) . . ?
O15 Cl3 O16 108.5(6) . . ?
O13 Cl3 O16 108.0(5) . . ?
O14B Cl3B O16B 110.6(9) . . ?
O14B Cl3B O15B 106.1(9) . . ?
O16B Cl3B O15B 113.9(11) . . ?
O14B Cl3B O13B 112.8(11) . . ?
O16B Cl3B O13B 106.1(12) . . ?
O15B Cl3B O13B 107.4(12) . . ?
O17 Cl4 O18 109.7(4) . . ?
O17 Cl4 O20 110.2(4) . . ?
O18 Cl4 O20 110.5(3) . . ?
O17 Cl4 O19 109.2(3) . . ?
O18 Cl4 O19 108.6(3) . . ?
O20 Cl4 O19 108.60(18) . . ?
O20B Cl4B O19B 112.7(11) . . ?
O20B Cl4B O18B 110.0(17) . . ?
O19B Cl4B O18B 109.2(18) . . ?
O20B Cl4B O17B 110.6(17) . . ?
O19B Cl4B O17B 107.2(17) . . ?
O18B Cl4B O17B 106.9(18) . . ?
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
Zn21 O21 1.9974(15) . y
Zn21 N21 2.0345(17) . y
Zn21 N24 2.138(3) . y
Zn21 N25B 2.15(2) . y
Zn21 N25 2.153(4) . y
Zn21 N24B 2.205(12) . y
Zn21 N23 2.207(3) . y
Zn21 N23B 2.32(2) . y
Zn22 O22 1.9804(14) . y
Zn22 N22 2.0425(17) . y
Zn22 N27 2.1568(18) . y
Zn22 N28 2.1593(18) . y
Zn22 N26 2.2332(18) . y
N27 C215 1.468(13) . ?
N27 C211 1.489(3) . ?
N27 C201 1.493(3) . ?
N27 C213 1.497(3) . ?
N27 C21B 1.510(14) . ?
N27 C217 1.536(13) . ?
C211 C212 1.525(3) . ?
C213 C214 1.503(5) . ?
C201 C202 1.504(3) . ?
C202 C21B 1.474(13) . ?
C202 N26 1.478(3) . ?
N26 C221 1.486(3) . ?
N26 C203 1.488(3) . ?
C221 C222 1.513(3) . ?
C222 N28 1.492(3) . ?
N28 C231 1.490(3) . ?
N28 C233 1.494(3) . ?
C231 C232 1.517(3) . ?
C233 C234 1.528(3) . ?
C203 C204 1.500(3) . ?
C204 N22 1.348(3) . ?
C204 C205 1.381(3) . ?
N22 N21 1.377(2) . y
N21 C206 1.348(3) . ?
C205 C206 1.382(3) . ?
C206 C207 1.501(3) . ?
C207 N23B 1.451(13) . ?
C207 N23 1.493(4) . ?
N23 C208 1.467(4) . ?
N23 C271 1.483(4) . ?
C271 C272 1.523(4) . ?
C272 N25 1.490(4) . ?
N25 C263 1.491(4) . ?
N25 C261 1.523(4) . ?
C261 C262 1.521(5) . ?
C263 C264 1.538(4) . ?
C208 C209 1.533(4) . ?
C209 N24 1.493(4) . ?
N24 C283 1.502(3) . ?
N24 C281 1.514(4) . ?
C281 C282 1.507(4) . ?
C283 C284 1.493(4) . ?
P21 O21 1.4872(16) . y
P21 O22 1.4902(16) . y
P21 O23 1.5794(15) . y
P21 O24 1.5832(15) . y
O23 C230 1.443(3) . ?
O24 C240 1.449(3) . ?
C29B C28B 1.436(13) . ?
C29B N24B 1.492(14) . ?
C266 C265 1.500(13) . ?
C285 N24B 1.483(12) . ?
C285 C286 1.533(12) . ?
C287 N24B 1.501(12) . ?
C287 C288 1.532(13) . ?
N23B C28B 1.440(13) . ?
N23B C273 1.461(13) . ?
N25B C274 1.492(15) . ?
N25B C265 1.506(14) . ?
N25B C267 1.512(14) . ?
C273 C274 1.456(14) . ?
C216 C215 1.517(16) . ?
C267 C268 1.520(15) . ?
C218 C217 1.520(15) . ?
Zn1 O1 1.9925(14) . y
Zn1 N1 2.0470(17) . y
Zn1 N4 2.1505(18) . y
Zn1 N5 2.1644(18) . y
Zn1 N3 2.2207(18) . y
Zn2 O2 2.0122(15) . y
Zn2 N2 2.0468(17) . y
Zn2 N7 2.1335(18) . y
Zn2 N8 2.1409(18) . y
Zn2 N6 2.2421(18) . y
N7 C1 1.480(3) . ?
N7 C13 1.497(3) . ?
N7 C11 1.521(3) . ?
C11 C12 1.500(3) . ?
C13 C14 1.524(3) . ?
C1 C2 1.514(4) . ?
C2 N6 1.490(3) . ?
N6 C21 1.473(3) . ?
N6 C3 1.485(3) . ?
C21 C22 1.491(3) . ?
C22 N8 1.509(3) . ?
N8 C33 1.485(3) . ?
N8 C31 1.491(3) . ?
C31 C32 1.505(3) . ?
C33 C34 1.508(3) . ?
C3 C4 1.504(3) . ?
C4 N2 1.346(3) . ?
C4 C5 1.384(3) . ?
N2 N1 1.381(2) . y
N1 C6 1.347(3) . ?
C5 C6 1.385(3) . ?
C6 C7 1.503(3) . ?
C7 N3 1.482(3) . ?
N3 C8 1.477(3) . ?
N3 C71 1.481(3) . ?
C71 C72 1.516(3) . ?
C72 N5 1.488(3) . ?
N5 C63 1.489(3) . ?
N5 C61 1.497(3) . ?
C61 C62 1.525(3) . ?
C63 C64 1.516(3) . ?
C8 C9 1.518(3) . ?
C9 N4 1.493(3) . ?
N4 C81 1.496(3) . ?
N4 C83 1.497(3) . ?
C81 C82 1.511(3) . ?
C83 C84 1.521(3) . ?
P1 O2 1.4903(15) . y
P1 O1 1.4925(15) . y
P1 O3 1.5772(15) . y
P1 O4 1.5871(15) . y
O3 C30 1.455(3) . ?
O4 C40 1.445(3) . ?
Cl1 O5 1.4148(19) . ?
Cl1 O7 1.4227(19) . ?
Cl1 O6 1.4311(18) . ?
Cl1 O8 1.4346(17) . ?
Cl2 O11 1.392(5) . ?
Cl2 O12 1.413(5) . ?
Cl2 O10 1.429(5) . ?
Cl2 O9 1.439(5) . ?
Cl2B O10B 1.413(10) . ?
Cl2B O11B 1.417(9) . ?
Cl2B O9B 1.417(9) . ?
Cl2B O12B 1.420(9) . ?
Cl3 O14 1.426(7) . ?
Cl3 O15 1.427(8) . ?
Cl3 O13 1.441(7) . ?
Cl3 O16 1.452(6) . ?
Cl3B O14B 1.409(10) . ?
Cl3B O16B 1.424(10) . ?
Cl3B O15B 1.438(10) . ?
Cl3B O13B 1.443(11) . ?
Cl4 O17 1.433(4) . ?
Cl4 O18 1.437(4) . ?
Cl4 O20 1.440(2) . ?
Cl4 O19 1.445(2) . ?
Cl4B O20B 1.385(11) . ?
Cl4B O19B 1.411(11) . ?
Cl4B O18B 1.435(13) . ?
Cl4B O17B 1.444(13) . ?
