#------------------------------------------------------------------------------
#$Date: 2019-11-24 04:04:07 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236619 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/69/7236904.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_7236904
loop_
_publ_author_name
'Yadav, Ashok'
'Srivastava, Anant Kumar'
'Kulkarni, Priyangi'
'Divya, Pillutla'
'Steiner, Alexander'
'Praveenkumar, B.'
'Boomishankar, Ramamoorthy'
_publ_section_title
;
 Anion-induced ferroelectric polarization in a luminescent metal--organic
 cage compound
;
_journal_issue                   40
_journal_name_full               'J. Mater. Chem. C'
_journal_page_first              10624
_journal_paper_doi               10.1039/C7TC03375C
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety
'(C120 H144 N48 O12 P8 S8 Zn6 12+), 12(Cl O4 1+), 18.75(H2 O)'
_chemical_formula_sum            'C120 H181.5 Cl12 N48 O78.75 P8 S8 Zn6'
_chemical_formula_weight         4878.48
_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_Hall           'I -4bd 2c 3'
_space_group_name_H-M_alt        'I -4 3 d'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-19 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   44.497(4)
_cell_length_b                   44.497(4)
_cell_length_c                   44.497(4)
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.03
_cell_measurement_theta_min      2.24
_cell_volume                     88103(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1268
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            340879
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         4.096
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             39992
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6728
_refine_diff_density_max         1.229
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         12925
_refine_ls_number_restraints     1027
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0887
_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)+(0.1675P)²+1191.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2427
_refine_ls_wR_factor_ref         0.2870
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                9828
_reflns_number_total             12925
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7tc03375c3.cif
_cod_data_source_block           compound_2
_cod_original_cell_volume        88100(23)
_cod_original_formula_sum        'C120 H181.50 Cl12 N48 O78.75 P8 S8 Zn6'
_cod_database_code               7236904
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'
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 0.22204(3) 0.72727(3) 0.92285(3) 0.0322(4) Uani 1 1 d . . . . .
Zn2 Zn 0.22241(5) 0.87558(4) 0.77030(4) 0.0505(5) Uani 1 1 d . . . . .
P1 P 0.30330(8) 0.80330(8) 0.69670(8) 0.0372(14) Uani 1 3 d S T P . .
P2 P 0.14855(7) 0.64855(7) 0.85145(7) 0.0289(12) Uani 1 3 d S T P . .
P3 P 0.14525(9) 0.80269(8) 0.84734(8) 0.0336(8) Uani 1 1 d . . . . .
P4 P 0.29780(11) 0.80538(10) 0.85179(11) 0.0522(12) Uani 1 1 d . . . . .
S1 S 0.27811(8) 0.77811(8) 0.72189(8) 0.0445(16) Uani 1 3 d S T P . .
S2 S 0.17364(8) 0.67364(8) 0.82636(8) 0.0406(15) Uani 1 3 d S T P . .
S3 S 0.17111(10) 0.77846(9) 0.82287(9) 0.0429(9) Uani 1 1 d . . . . .
S4 S 0.27408(11) 0.77936(10) 0.82622(11) 0.0561(12) Uani 1 1 d . . . . .
O1 O 0.2209(3) 0.9228(3) 0.7691(3) 0.073(4) Uani 1 1 d . . . . .
O2 O 0.2230(3) 0.8217(2) 0.7721(2) 0.052(3) Uani 1 1 d . . . . .
O3 O 0.2208(2) 0.7275(2) 0.9709(2) 0.045(2) Uani 1 1 d . . . . .
O4 O 0.2244(2) 0.7262(2) 0.8699(2) 0.041(2) Uani 1 1 d . . . . .
N1 N 0.2850(3) 0.8283(3) 0.6758(3) 0.041(3) Uani 1 1 d . . . . .
H1 H 0.2889 0.8281 0.6564 0.049 Uiso 1 1 calc R U . . .
C11 C 0.2642(3) 0.8493(3) 0.6853(3) 0.039(3) Uani 1 1 d . . . . .
C12 C 0.2558(4) 0.8529(4) 0.7160(4) 0.049(4) Uani 1 1 d . . . . .
H12 H 0.2655 0.8410 0.7308 0.059 Uiso 1 1 calc R U . . .
N13 N 0.2348(3) 0.8723(3) 0.7246(3) 0.050(3) Uani 1 1 d . . . . .
C14 C 0.2213(4) 0.8897(5) 0.7041(4) 0.061(5) Uani 1 1 d . . . . .
H14 H 0.2059 0.9032 0.7102 0.073 Uiso 1 1 calc R U . . .
C15 C 0.2296(4) 0.8882(5) 0.6741(4) 0.061(5) Uani 1 1 d . . . . .
H15 H 0.2207 0.9016 0.6601 0.073 Uiso 1 1 calc R U . . .
C16 C 0.2502(4) 0.8678(4) 0.6642(4) 0.052(4) Uani 1 1 d . . . . .
H16 H 0.2550 0.8663 0.6435 0.063 Uiso 1 1 calc R U . . .
N2 N 0.1667(2) 0.6289(2) 0.8770(2) 0.029(2) Uani 1 1 d . . . . .
H2 H 0.1633 0.6094 0.8771 0.035 Uiso 1 1 calc R U . . .
C21 C 0.1870(3) 0.6394(3) 0.8986(3) 0.030(3) Uani 1 1 d . . . . .
C22 C 0.1931(3) 0.6697(3) 0.9021(4) 0.038(3) Uani 1 1 d . . . . .
H22 H 0.1826 0.6836 0.8899 0.045 Uiso 1 1 calc R U . . .
N23 N 0.2134(2) 0.6806(3) 0.9221(3) 0.036(3) Uani 1 1 d . . . . .
C24 C 0.2275(3) 0.6609(3) 0.9393(4) 0.043(3) Uani 1 1 d . . . . .
H24 H 0.2417 0.6682 0.9535 0.051 Uiso 1 1 calc R U . . .
C25 C 0.2227(3) 0.6305(3) 0.9380(4) 0.043(3) Uani 1 1 d . . . . .
H25 H 0.2337 0.6173 0.9506 0.051 Uiso 1 1 calc R U . . .
C26 C 0.2015(3) 0.6192(3) 0.9177(4) 0.043(3) Uani 1 1 d . . . . .
H26 H 0.1971 0.5983 0.9169 0.052 Uiso 1 1 calc R U . . .
N3 N 0.1258(3) 0.7838(3) 0.8732(2) 0.035(3) Uani 1 1 d . . . . .
H3 H 0.1062 0.7862 0.8724 0.042 Uiso 1 1 calc R U . . .
C31 C 0.1359(3) 0.7652(3) 0.8954(3) 0.035(3) Uani 1 1 d . . . . .
C32 C 0.1655(3) 0.7559(3) 0.8970(3) 0.036(3) Uani 1 1 d . . . . .
H32 H 0.1794 0.7634 0.8826 0.043 Uiso 1 1 calc R U . . .
N33 N 0.1756(3) 0.7362(2) 0.9188(2) 0.033(3) Uani 1 1 d . . . . .
C34 C 0.1562(3) 0.7263(3) 0.9390(3) 0.036(3) Uani 1 1 d . . . . .
H34 H 0.1631 0.7129 0.9542 0.043 Uiso 1 1 calc R U . . .
C35 C 0.1264(4) 0.7345(4) 0.9389(3) 0.043(4) Uani 1 1 d . . . . .
H35 H 0.1130 0.7264 0.9534 0.052 Uiso 1 1 calc R U . . .
C36 C 0.1161(4) 0.7547(3) 0.9175(4) 0.045(4) Uani 1 1 d . . . . .
H36 H 0.0958 0.7613 0.9179 0.054 Uiso 1 1 calc R U . . .
N4 N 0.1624(3) 0.8290(3) 0.8669(3) 0.042(3) Uani 1 1 d . . . . .
H4 H 0.1591 0.8290 0.8864 0.050 Uiso 1 1 calc R U . . .
C41 C 0.1819(4) 0.8517(3) 0.8562(3) 0.042(3) Uani 1 1 d . . . . .
C42 C 0.1905(4) 0.8539(4) 0.8261(3) 0.045(4) Uani 1 1 d . . . . .
H42 H 0.1823 0.8401 0.8121 0.054 Uiso 1 1 calc R U . . .
N43 N 0.2096(3) 0.8743(3) 0.8163(3) 0.052(4) Uani 1 1 d . . . . .
C44 C 0.2217(5) 0.8935(4) 0.8352(4) 0.061(5) Uani 1 1 d . . . . .
H44 H 0.2355 0.9080 0.8279 0.073 Uiso 1 1 calc R U . . .
C45 C 0.2150(6) 0.8930(4) 0.8655(4) 0.074(6) Uani 1 1 d . . . . .
H45 H 0.2242 0.9068 0.8789 0.088 Uiso 1 1 calc R U . . .
C46 C 0.1945(5) 0.8723(4) 0.8761(4) 0.059(5) Uani 1 1 d . . . . .
H46 H 0.1891 0.8720 0.8967 0.071 Uiso 1 1 calc R U . . .
N5 N 0.1183(3) 0.8213(3) 0.8294(3) 0.044(3) Uani 1 1 d . . . . .
H5 H 0.1163 0.8404 0.8341 0.053 Uiso 1 1 calc R U . . .
C51 C 0.3104(3) 0.6920(3) 0.9011(3) 0.037(3) Uani 1 1 d . . . . .
C52 C 0.2801(3) 0.6989(4) 0.9029(4) 0.045(4) Uani 1 1 d . . . . .
H52 H 0.2667 0.6891 0.8895 0.054 Uiso 1 1 calc R U . . .
N53 N 0.2689(2) 0.7184(3) 0.9223(3) 0.034(3) Uani 1 1 d . . . . .
C54 C 0.2883(3) 0.7328(4) 0.9410(4) 0.045(4) Uani 1 1 d . . . . .
H54 H 0.2806 0.7475 0.9544 0.053 Uiso 1 1 calc R U . . .
C55 C 0.3188(4) 0.7270(4) 0.9413(4) 0.052(4) Uani 1 1 d . . . . .
H55 H 0.3317 0.7373 0.9548 0.062 Uiso 1 1 calc R U . . .
C56 C 0.3298(3) 0.7062(3) 0.9217(4) 0.040(3) Uani 1 1 d . . . . .
H56 H 0.3506 0.7012 0.9220 0.049 Uiso 1 1 calc R U . . .
N6 N 0.2791(4) 0.8248(3) 0.8767(4) 0.060(4) Uani 1 1 d . . . . .
H6 H 0.2831 0.8441 0.8772 0.072 Uiso 1 1 calc R U . . .
C61 C 0.2579(4) 0.8148(3) 0.8971(4) 0.052(4) Uani 1 1 d . . . . .
C62 C 0.2509(4) 0.7840(3) 0.9006(4) 0.045(4) Uani 1 1 d . . . . .
H62 H 0.2612 0.7697 0.8886 0.055 Uiso 1 1 calc R U . . .
N63 N 0.2303(3) 0.7744(3) 0.9203(3) 0.038(3) Uani 1 1 d . . . . .
C64 C 0.2150(4) 0.7937(4) 0.9370(3) 0.050(4) Uani 1 1 d . . . . .
H64 H 0.2001 0.7863 0.9504 0.060 Uiso 1 1 calc R U . . .
C65 C 0.2202(6) 0.8243(4) 0.9355(4) 0.068(6) Uani 1 1 d . . . . .
H65 H 0.2085 0.8380 0.9470 0.081 Uiso 1 1 calc R U . . .
C66 C 0.2433(5) 0.8347(4) 0.9163(4) 0.064(5) Uani 1 1 d . . . . .
H66 H 0.2489 0.8553 0.9166 0.076 Uiso 1 1 calc R U . . .
N7 N 0.3179(3) 0.8311(3) 0.8338(4) 0.057(4) Uani 1 1 d . . . . .
H7 H 0.3370 0.8319 0.8386 0.068 Uiso 1 1 calc R U . . .
C71 C 0.3084(4) 0.8516(4) 0.8121(4) 0.053(4) Uani 1 1 d . . . . .
C72 C 0.2783(4) 0.8542(4) 0.8036(4) 0.054(4) Uani 1 1 d . . . . .
H72 H 0.2640 0.8416 0.8133 0.065 Uiso 1 1 calc R U . . .
N73 N 0.2685(4) 0.8734(3) 0.7827(3) 0.053(4) Uani 1 1 d . . . . .
C74 C 0.2890(4) 0.8921(4) 0.7693(4) 0.051(4) Uani 1 1 d . . . . .
H74 H 0.2826 0.9056 0.7541 0.061 Uiso 1 1 calc R U . . .
C75 C 0.3193(5) 0.8914(4) 0.7776(4) 0.063(5) Uani 1 1 d . . . . .
H75 H 0.3331 0.9053 0.7690 0.075 Uiso 1 1 calc R U . . .
C76 C 0.3292(5) 0.8706(4) 0.7984(4) 0.062(5) Uani 1 1 d . . . . .
H76 H 0.3499 0.8693 0.8034 0.074 Uiso 1 1 calc R U . . .
N8 N 0.3238(4) 0.7884(3) 0.8724(4) 0.063(4) Uani 1 1 d . . . . .
H8 H 0.3233 0.7922 0.8918 0.075 Uiso 1 1 calc R U . . .
C81 C 0.1373(4) 0.8463(5) 0.7311(4) 0.061(5) Uani 1 1 d . . . . .
C82 C 0.1663(5) 0.8492(4) 0.7393(4) 0.064(5) Uani 1 1 d . . . . .
H82 H 0.1806 0.8353 0.7316 0.077 Uiso 1 1 calc R U . . .
N83 N 0.1760(3) 0.8712(3) 0.7580(3) 0.055(4) Uani 1 1 d . . . . .
C84 C 0.1543(5) 0.8902(4) 0.7690(4) 0.065(6) Uani 1 1 d . . . . .
H84 H 0.1600 0.9049 0.7834 0.079 Uiso 1 1 calc R U . . .
C85 C 0.1264(6) 0.8890(5) 0.7604(6) 0.081(7) Uani 1 1 d . . . . .
H85 H 0.1129 0.9037 0.7679 0.097 Uiso 1 1 calc R U . . .
C86 C 0.1152(5) 0.8671(4) 0.7409(5) 0.071(6) Uani 1 1 d . . . . .
H86 H 0.0948 0.8662 0.7348 0.085 Uiso 1 1 calc R U . . .
Cl1 Cl 0.24695(8) 0.91001(8) 0.58877(9) 0.0443(8) Uani 1 1 d D U . . .
O11 O 0.2625(2) 0.8825(2) 0.5840(3) 0.052(3) Uani 1 1 d D U . . .
O12 O 0.2474(3) 0.9285(3) 0.5628(3) 0.058(3) Uani 1 1 d D U . . .
O13 O 0.2165(2) 0.9039(3) 0.5974(3) 0.055(3) Uani 1 1 d D U . . .
O14 O 0.2616(3) 0.9258(3) 0.6130(3) 0.060(3) Uani 1 1 d D U . . .
Cl2 Cl 0.29295(15) 0.95586(17) 0.70688(15) 0.0928(18) Uani 1 1 d D U . . .
O21 O 0.2671(4) 0.9567(5) 0.7253(4) 0.130(7) Uani 1 1 d D U . . .
O22 O 0.3161(3) 0.9395(3) 0.7194(3) 0.074(4) Uani 1 1 d D U . . .
O23 O 0.2872(5) 0.9387(5) 0.6799(4) 0.123(6) Uani 1 1 d D U . . .
O24 O 0.3024(5) 0.9852(4) 0.6985(5) 0.122(6) Uani 1 1 d D U . . .
Cl3 Cl 0.3083(2) 0.9106(2) 0.8722(2) 0.066(3) Uiso 0.574(19) 1 d D U P A 1
O31 O 0.3160(5) 0.9265(4) 0.8990(4) 0.053(6) Uiso 0.574(19) 1 d D U P A 1
O32 O 0.3362(5) 0.8964(7) 0.8664(7) 0.115(11) Uiso 0.574(19) 1 d D U P A 1
O33 O 0.2855(4) 0.8894(4) 0.8748(5) 0.059(6) Uiso 0.574(19) 1 d D U P A 1
O34 O 0.3002(8) 0.9290(7) 0.8471(6) 0.129(13) Uiso 0.574(19) 1 d D U P A 1
Cl3' Cl 0.2950(5) 0.9159(5) 0.8838(5) 0.117(7) Uiso 0.426(19) 1 d D U P A 2
O31' O 0.2929(10) 0.8903(7) 0.9014(9) 0.109(14) Uiso 0.426(19) 1 d D U P A 2
O32' O 0.3265(7) 0.9232(13) 0.8837(13) 0.17(3) Uiso 0.426(19) 1 d D U P A 2
O33' O 0.2844(13) 0.9118(13) 0.8540(8) 0.16(2) Uiso 0.426(19) 1 d D U P A 2
O34' O 0.2788(13) 0.9398(10) 0.8974(13) 0.19(3) Uiso 0.426(19) 1 d D U P A 2
Cl4 Cl 0.1410(2) 0.9067(2) 0.6621(2) 0.064(3) Uiso 0.55(2) 1 d D U P B 1
O41 O 0.1512(10) 0.9057(11) 0.6317(5) 0.170(19) Uiso 0.55(2) 1 d D U P B 1
O42 O 0.1486(10) 0.8784(6) 0.6751(9) 0.132(17) Uiso 0.55(2) 1 d D U P B 1
O43 O 0.1585(10) 0.9288(9) 0.6774(11) 0.22(3) Uiso 0.55(2) 1 d D U P B 1
O44 O 0.1098(5) 0.9134(10) 0.6639(10) 0.148(16) Uiso 0.55(2) 1 d D U P B 1
Cl4' Cl 0.1302(4) 0.8951(4) 0.6598(3) 0.093(5) Uiso 0.45(2) 1 d D U P B 2
O41' O 0.1310(5) 0.9161(5) 0.6365(5) 0.043(6) Uiso 0.45(2) 1 d D U P B 2
O42' O 0.1581(5) 0.8858(7) 0.6720(6) 0.058(8) Uiso 0.45(2) 1 d D U P B 2
O43' O 0.1162(10) 0.8676(7) 0.6511(10) 0.15(2) Uiso 0.45(2) 1 d D U P B 2
O44' O 0.1112(11) 0.9074(12) 0.6827(10) 0.23(3) Uiso 0.45(2) 1 d D U P B 2
O1W O 0.3082(2) 0.8355(2) 0.6152(2) 0.043(2) Uani 1 1 d . . . . .
O2W O 0.3169(2) 0.8950(2) 0.6326(2) 0.044(2) Uani 1 1 d . . . . .
O3W O 0.2500 0.7722(4) 1.0000 0.066(5) Uani 1 2 d S T P . .
O4W O 0.0644(3) 0.8055(4) 0.8857(4) 0.098(6) Uani 1 1 d . . . . .
O5W O 0.2500 0.8750 1.0000 0.086(9) Uani 1 4 d S T P . .
O6W O 0.2168(5) 0.9304(5) 0.9421(5) 0.044(5) Uiso 0.5 1 d . . P C 1
O6W' O 0.1834(6) 0.9414(6) 0.9197(6) 0.064(6) Uiso 0.5 1 d . . P D 2
O7W O 0.2629(8) 0.9619(7) 0.7954(10) 0.110(11) Uani 0.5 1 d . U P . .
O8W O 0.3319(10) 0.9724(8) 0.7677(8) 0.105(11) Uani 0.5 1 d . U P . .
O9W O 0.3924(10) 0.7219(9) 0.9718(9) 0.115(12) Uani 0.5 1 d . U 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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
N33 Zn1 N23 90.3(4) . .
N33 Zn1 N53 174.5(5) . .
N23 Zn1 N53 89.8(4) . .
N33 Zn1 N63 88.8(5) . .
N23 Zn1 N63 176.1(5) . .
N53 Zn1 N63 90.8(5) . .
N33 Zn1 O3 93.4(4) . .
N23 Zn1 O3 90.8(4) . .
N53 Zn1 O3 92.2(4) . .
N63 Zn1 O3 93.0(4) . .
N33 Zn1 O4 87.8(4) . .
N23 Zn1 O4 88.4(4) . .
N53 Zn1 O4 86.7(4) . .
N63 Zn1 O4 87.7(4) . .
O3 Zn1 O4 178.6(4) . .
O1 Zn2 N13 93.0(5) . .
O1 Zn2 N73 94.8(6) . .
N13 Zn2 N73 89.7(5) . .
O1 Zn2 N43 92.5(5) . .
N13 Zn2 N43 174.5(5) . .
N73 Zn2 N43 90.4(6) . .
O1 Zn2 N83 93.1(6) . .
N13 Zn2 N83 90.0(5) . .
N73 Zn2 N83 172.1(5) . .
N43 Zn2 N83 89.1(6) . .
O1 Zn2 O2 178.8(5) . .
N13 Zn2 O2 87.7(5) . .
N73 Zn2 O2 86.3(5) . .
N43 Zn2 O2 86.8(4) . .
N83 Zn2 O2 85.9(5) . .
N1 P1 N1 103.2(5) . 11_466
N1 P1 N1 103.2(5) . 8_656
N1 P1 N1 103.2(5) 11_466 8_656
N1 P1 S1 115.2(4) . .
N1 P1 S1 115.2(4) 11_466 .
N1 P1 S1 115.2(4) 8_656 .
N2 P2 N2 103.5(5) 11_466 8_656
N2 P2 N2 103.5(5) 11_466 .
N2 P2 N2 103.5(5) 8_656 .
N2 P2 S2 114.9(4) 11_466 .
N2 P2 S2 114.9(4) 8_656 .
N2 P2 S2 114.9(4) . .
N4 P3 N5 103.5(7) . .
N4 P3 N3 103.6(6) . .
N5 P3 N3 102.0(7) . .
N4 P3 S3 114.9(5) . .
N5 P3 S3 116.1(5) . .
N3 P3 S3 114.9(5) . .
N6 P4 N8 102.8(9) . .
N6 P4 N7 103.7(8) . .
N8 P4 N7 101.9(8) . .
N6 P4 S4 115.9(6) . .
N8 P4 S4 115.6(6) . .
N7 P4 S4 115.0(6) . .
C11 N1 P1 127.4(10) . .
N1 C11 C16 119.3(14) . .
N1 C11 C12 123.2(14) . .
C16 C11 C12 117.5(14) . .
N13 C12 C11 122.3(15) . .
C12 N13 C14 119.7(15) . .
C12 N13 Zn2 120.4(11) . .
C14 N13 Zn2 119.9(11) . .
N13 C14 C15 120.4(16) . .
C16 C15 C14 121.6(15) . .
C15 C16 C11 118.3(15) . .
C21 N2 P2 127.7(9) . .
C22 C21 C26 117.8(13) . .
C22 C21 N2 122.2(12) . .
C26 C21 N2 120.0(12) . .
N23 C22 C21 123.6(13) . .
C24 N23 C22 117.4(13) . .
C24 N23 Zn1 123.8(10) . .
C22 N23 Zn1 118.8(9) . .
N23 C24 C25 123.7(15) . .
C24 C25 C26 119.2(14) . .
C21 C26 C25 118.3(14) . .
C31 N3 P3 129.3(10) . .
N3 C31 C32 122.1(12) . .
N3 C31 C36 120.2(13) . .
C32 C31 C36 117.7(14) . .
N33 C32 C31 122.3(13) . .
C34 N33 C32 118.6(12) . .
C34 N33 Zn1 121.1(9) . .
C32 N33 Zn1 119.8(9) . .
N33 C34 C35 122.5(13) . .
C34 C35 C36 119.7(14) . .
C35 C36 C31 119.1(15) . .
C41 N4 P3 127.9(10) . .
C46 C41 C42 116.9(15) . .
C46 C41 N4 120.2(13) . .
C42 C41 N4 122.9(14) . .
N43 C42 C41 123.0(15) . .
C44 N43 C42 119.9(14) . .
C44 N43 Zn2 119.4(11) . .
C42 N43 Zn2 120.7(11) . .
N43 C44 C45 121.8(16) . .
C46 C45 C44 119.0(17) . .
C45 C46 C41 119.4(16) . .
C51 N5 P3 127.7(11) 8_656 .
N5 C51 C52 122.2(13) 11_466 .
N5 C51 C56 120.3(13) 11_466 .
C52 C51 C56 117.3(14) . .
N53 C52 C51 123.5(13) . .
C52 N53 C54 117.8(13) . .
C52 N53 Zn1 120.1(9) . .
C54 N53 Zn1 122.0(10) . .
N53 C54 C55 123.1(16) . .
C56 C55 C54 118.2(15) . .
C55 C56 C51 120.0(14) . .
C61 N6 P4 128.7(11) . .
N6 C61 C66 121.3(14) . .
N6 C61 C62 122.2(16) . .
C66 C61 C62 116.4(16) . .
N63 C62 C61 122.2(16) . .
C64 N63 C62 120.8(13) . .
C64 N63 Zn1 121.3(10) . .
C62 N63 Zn1 117.8(10) . .
N63 C64 C65 121.6(17) . .
C64 C65 C66 118.3(18) . .
C61 C66 C65 120.2(15) . .
C71 N7 P4 128.6(13) . .
N7 C71 C76 120.0(18) . .
N7 C71 C72 122.1(14) . .
C76 C71 C72 117.9(17) . .
N73 C72 C71 123.6(15) . .
C72 N73 C74 118.3(16) . .
C72 N73 Zn2 121.6(12) . .
C74 N73 Zn2 120.0(12) . .
N73 C74 C75 120.8(16) . .
C76 C75 C74 119.9(16) . .
C75 C76 C71 119(2) . .
C81 N8 P4 128.0(14) 11_466 .
C82 C81 N8 122.1(19) . 8_656
C82 C81 C86 121(2) . .
N8 C81 C86 117(2) 8_656 .
C81 C82 N83 122.6(19) . .
C82 N83 C84 116.2(18) . .
C82 N83 Zn2 121.8(13) . .
C84 N83 Zn2 122.0(15) . .
C85 C84 N83 123(2) . .
C84 C85 C86 123(2) . .
C85 C86 C81 114(2) . .
O12 Cl1 O11 111.9(7) . .
O12 Cl1 O13 110.0(7) . .
O11 Cl1 O13 109.5(7) . .
O12 Cl1 O14 108.5(8) . .
O11 Cl1 O14 108.2(7) . .
O13 Cl1 O14 108.7(7) . .
O22 Cl2 O21 112.7(11) . .
O22 Cl2 O24 111.7(11) . .
O21 Cl2 O24 111.6(14) . .
O22 Cl2 O23 101.0(11) . .
O21 Cl2 O23 110.6(13) . .
O24 Cl2 O23 108.7(12) . .
O33 Cl3 O32 110.4(16) . .
O33 Cl3 O31 116.3(13) . .
O32 Cl3 O31 99.3(15) . .
O33 Cl3 O34 105.7(16) . .
O32 Cl3 O34 109.5(19) . .
O31 Cl3 O34 115.4(17) . .
O31' Cl3' O33' 114(2) . .
O31' Cl3' O34' 110(2) . .
O33' Cl3' O34' 109(2) . .
O31' Cl3' O32' 105(2) . .
O33' Cl3' O32' 111(3) . .
O34' Cl3' O32' 109(3) . .
O44 Cl4 O41 112(2) . .
O44 Cl4 O43 111(2) . .
O41 Cl4 O43 107(2) . .
O44 Cl4 O42 113(2) . .
O41 Cl4 O42 106(2) . .
O43 Cl4 O42 106(2) . .
O41' Cl4' O42' 117.4(19) . .
O41' Cl4' O43' 112(2) . .
O42' Cl4' O43' 104(2) . .
O41' Cl4' O44' 107(2) . .
O42' Cl4' O44' 111(2) . .
O43' Cl4' O44' 105(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N33 2.114(12) .
Zn1 N23 2.114(12) .
Zn1 N53 2.121(12) .
Zn1 N63 2.131(12) .
Zn1 O3 2.140(10) .
Zn1 O4 2.357(9) .
Zn2 O1 2.105(12) .
Zn2 N13 2.112(14) .
Zn2 N73 2.126(16) .
Zn2 N43 2.126(13) .
Zn2 N83 2.146(17) .
Zn2 O2 2.400(10) .
P1 N1 1.664(13) .
P1 N1 1.664(13) 11_466
P1 N1 1.664(13) 8_656
P1 S1 1.942(9) .
P2 N2 1.647(11) 11_466
P2 N2 1.647(11) 8_656
P2 N2 1.647(11) .
P2 S2 1.934(8) .
P3 N4 1.648(12) .
P3 N5 1.661(13) .
P3 N3 1.667(11) .
P3 S3 1.916(6) .
P4 N6 1.632(17) .
P4 N8 1.656(16) .
P4 N7 1.658(13) .
P4 S4 1.936(7) .
N1 C11 1.38(2) .
C11 C16 1.39(2) .
C11 C12 1.42(2) .
C12 N13 1.33(2) .
N13 C14 1.34(2) .
C14 C15 1.39(2) .
C15 C16 1.36(2) .
N2 C21 1.399(17) .
C21 C22 1.382(19) .
C21 C26 1.40(2) .
C22 N23 1.356(19) .
N23 C24 1.322(19) .
C24 C25 1.37(2) .
C25 C26 1.40(2) .
N3 C31 1.368(19) .
C31 C32 1.38(2) .
C31 C36 1.40(2) .
C32 N33 1.381(17) .
N33 C34 1.324(18) .
C34 C35 1.37(2) .
C35 C36 1.39(2) .
N4 C41 1.411(19) .
C41 C46 1.39(2) .
C41 C42 1.40(2) .
C42 N43 1.32(2) .
N43 C44 1.31(2) .
C44 C45 1.38(3) .
C45 C46 1.38(3) .
N5 C51 1.37(2) 8_656
C51 N5 1.37(2) 11_466
C51 C52 1.39(2) .
C51 C56 1.41(2) .
C52 N53 1.32(2) .
N53 C54 1.360(19) .
C54 C55 1.38(2) .
C55 C56 1.37(2) .
N6 C61 1.38(2) .
C61 C66 1.39(3) .
C61 C62 1.41(2) .
C62 N63 1.34(2) .
N63 C64 1.32(2) .
C64 C65 1.38(2) .
C65 C66 1.41(3) .
N7 C71 1.39(2) .
C71 C76 1.39(2) .
C71 C72 1.40(3) .
C72 N73 1.34(2) .
N73 C74 1.37(2) .
C74 C75 1.40(3) .
C75 C76 1.38(3) .
N8 C81 1.39(3) 11_466
C81 C82 1.35(3) .
C81 N8 1.39(3) 8_656
C81 C86 1.42(3) .
C82 N83 1.36(3) .
N83 C84 1.37(2) .
C84 C85 1.30(3) .
C85 C86 1.40(3) .
Cl1 O12 1.418(10) .
Cl1 O11 1.422(10) .
Cl1 O13 1.434(10) .
Cl1 O14 1.444(11) .
Cl2 O22 1.379(12) .
Cl2 O21 1.412(14) .
Cl2 O24 1.423(14) .
Cl2 O23 1.445(15) .
Cl3 O33 1.392(15) .
Cl3 O32 1.419(18) .
Cl3 O31 1.427(15) .
Cl3 O34 1.433(17) .
Cl3' O31' 1.382(19) .
Cl3' O33' 1.420(19) .
Cl3' O34' 1.421(19) .
Cl3' O32' 1.44(2) .
Cl4 O44 1.424(18) .
Cl4 O41 1.425(19) .
Cl4 O43 1.427(19) .
Cl4 O42 1.427(18) .
Cl4' O41' 1.398(16) .
Cl4' O42' 1.416(17) .
Cl4' O43' 1.429(19) .
Cl4' O44' 1.436(19) .
