#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/97/7019739.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_7019739
loop_
_publ_author_name
'Nicholson, Brian K.'
'Clark, Christopher J.'
'Telfer, Shane G.'
'Groutso, Tania'
_publ_section_title
;
 Isopolyoxometalates derived from arylstibonic acids with
 "reverse-Keggin ion" structures based on [M(RSb)(12)O(28)]
 cores, M = Co(ii) or Zn(ii).
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9964
_journal_page_last               9970
_journal_paper_doi               10.1039/c2dt30341h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
;
'2(C10 H16 N), C72 H48 Br1.40 Cl14.46 O28 Sb12 Sr0.14
Zn4.86, 7(C2 H3 N), H2 O'
;
_chemical_formula_sum
'C108 H106 Br1.4 Cl14.46 N10 O29 Sb12 Sr0.14 Zn4.86'
_chemical_formula_weight         4423.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 92.5970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.2930(2)
_cell_length_b                   25.0465(4)
_cell_length_c                   19.1113(3)
_cell_measurement_reflns_used    9531
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     7312.80(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            170500
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    3.720
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4228
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_platon_squeeze_details
;
;
_refine_diff_density_max         2.001
_refine_diff_density_min         -1.609
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         17961
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0728P)²+36.2801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1415
_reflns_number_gt                13560
_reflns_number_total             17961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30341h.txt
_cod_data_source_block           p_cl4_sq
_cod_original_sg_symbol_H-M      'P 2(1)/m'
_cod_original_formula_sum
'C108 H106 Br1.40 Cl14.46 N10 O29 Sb12 Sr0.14 Zn4.86'
_cod_database_code               7019739
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-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
Sb1 Sb 0.98738(4) 0.2500 0.50338(4) 0.02541(13) Uani 0.97 2 d SP . 1
Sb2 Sb 0.83398(4) 0.2500 0.38969(4) 0.02469(13) Uani 0.97 2 d SP . 1
Sb3 Sb 1.16318(3) 0.313693(16) 0.47738(3) 0.02421(10) Uani 0.97 1 d P . 1
Sb4 Sb 1.18141(3) 0.375183(15) 0.33737(3) 0.02330(10) Uani 0.97 1 d P . 1
Sb5 Sb 1.20468(3) 0.312120(16) 0.19507(3) 0.02528(10) Uani 0.97 1 d P . 1
Sb6 Sb 1.02708(3) 0.375786(16) 0.22001(3) 0.02495(10) Uani 0.97 1 d P . 1
Sb7 Sb 0.85479(3) 0.313541(16) 0.24630(3) 0.02519(10) Uani 0.97 1 d P . 1
Zn1 Zn 1.05673(6) 0.2500 0.32057(5) 0.02351(19) Uani 1 2 d S . 1
Zn2 Zn 0.96423(4) 0.36943(3) 0.39929(4) 0.02778(16) Uani 1 1 d D . 1
Zn3 Zn 1.29615(6) 0.2500 0.35109(5) 0.0247(2) Uani 0.96 2 d SPD . 1
Zn4 Zn 1.00596(7) 0.2500 0.13228(6) 0.0314(2) Uani 0.90 2 d SPD . 1
Cl1 Cl 0.7387(5) 0.2500 0.7743(3) 0.160(3) Uani 1 2 d S A 1
Cl2 Cl 0.5156(3) 0.2500 0.6120(3) 0.1095(17) Uani 1 2 d S B 1
Cl3 Cl 1.40778(15) 0.48784(9) 0.65585(13) 0.0645(6) Uani 1 1 d . . 1
Cl4 Cl 1.41606(19) 0.57503(10) 0.46626(18) 0.0889(9) Uani 1 1 d . . 1
Cl5 Cl 1.48382(18) 0.36611(12) -0.04608(14) 0.0789(8) Uani 1 1 d . . 1
Cl6 Cl 0.8490(3) 0.57187(14) 0.03223(19) 0.1242(14) Uani 1 1 d . . 1
Cl7 Cl 0.60926(16) 0.49510(10) 0.08156(12) 0.0695(7) Uani 1 1 d . . 1
Cl21 Cl 0.9117(19) 0.4440(8) 0.4439(13) 0.0482(13) Uani 0.56 1 d PD . 1
Br21 Br 0.9032(9) 0.4400(4) 0.4554(6) 0.0482(13) Uani 0.44 1 d PD . 1
Cl31 Cl 1.4410(16) 0.2500 0.366(4) 0.049(3) Uani 0.56 2 d SPD . 1
Br31 Br 1.4438(9) 0.2500 0.375(2) 0.049(3) Uani 0.40 2 d SPD . 1
Cl41 Cl 1.0079(2) 0.2500 0.0166(2) 0.0452(8) Uani 0.78 2 d SPD . 1
Br41 Br 0.9755(7) 0.2500 0.0156(7) 0.0452(8) Uani 0.12 2 d SPD . 1
O1 O 0.7888(3) 0.30846(16) 0.3307(2) 0.0314(9) Uani 1 1 d . . 1
O2 O 0.9195(3) 0.30063(16) 0.4385(2) 0.0287(9) Uani 1 1 d . . 1
O3 O 1.0631(3) 0.30866(16) 0.5361(2) 0.0298(9) Uani 1 1 d . . 1
O4 O 0.9251(4) 0.2500 0.3030(3) 0.0206(11) Uani 0.95 2 d SP . 1
O5 O 1.0859(3) 0.2500 0.4249(3) 0.0223(11) Uani 0.96 2 d SP . 1
O6 O 1.2247(4) 0.2500 0.5120(3) 0.0295(13) Uani 1 2 d S . 1
O7 O 0.8060(4) 0.2500 0.1996(3) 0.0324(13) Uani 1 2 d S . 1
O8 O 1.0956(3) 0.36456(15) 0.4128(2) 0.0269(8) Uani 1 1 d . . 1
O9 O 0.9398(3) 0.36435(16) 0.2946(2) 0.0278(9) Uani 1 1 d . . 1
O10 O 1.2347(3) 0.31341(15) 0.3911(2) 0.0242(8) Uani 1 1 d . . 1
O11 O 0.9557(3) 0.31366(16) 0.1807(2) 0.0308(9) Uani 1 1 d . . 1
O12 O 1.1073(2) 0.31559(15) 0.2769(2) 0.0202(8) Uani 0.97 1 d P . 1
O13 O 1.0974(3) 0.42009(15) 0.2847(2) 0.0300(9) Uani 1 1 d . . 1
O14 O 1.1364(4) 0.2500 0.1553(3) 0.0315(13) Uani 1 2 d S . 1
O15 O 1.2584(4) 0.2500 0.2492(3) 0.0284(12) Uani 1 2 d S . 1
O16 O 1.2602(3) 0.36201(16) 0.2614(2) 0.0293(9) Uani 1 1 d . . 1
O17 O 1.1176(3) 0.36150(17) 0.1539(2) 0.0305(9) Uani 1 1 d . . 1
C11 C 0.9062(7) 0.2500 0.5889(6) 0.044(2) Uani 1 2 d S . .
C12 C 0.9021(13) 0.2890(8) 0.6324(10) 0.055(4) Uani 0.50 1 d P . -2
C12A C 0.8564(11) 0.3003(6) 0.6002(9) 0.043(3) Uani 0.50 1 d P . -3
C13 C 0.8483(17) 0.2890(11) 0.6901(13) 0.078(7) Uani 0.50 1 d P . -2
C13A C 0.8027(14) 0.3023(8) 0.6561(12) 0.059(5) Uani 0.50 1 d P . -3
C14 C 0.8030(12) 0.2500 0.7018(8) 0.091(5) Uani 1 2 d S . .
C21 C 0.7340(6) 0.2500 0.4622(5) 0.035(2) Uani 1 2 d S . .
C22 C 0.7278(10) 0.2959(6) 0.5063(8) 0.043(3) Uani 0.50 1 d P . -2
C22A C 0.6764(12) 0.2907(7) 0.4649(10) 0.054(4) Uani 0.50 1 d P . -3
C23 C 0.6609(12) 0.2963(7) 0.5537(10) 0.055(4) Uani 0.50 1 d P . -2
C23A C 0.6076(14) 0.2871(7) 0.5111(12) 0.066(5) Uani 0.50 1 d P . -3
C24 C 0.6017(8) 0.2500 0.5544(8) 0.068(4) Uani 1 2 d S . .
C31 C 1.2392(4) 0.3689(2) 0.5360(4) 0.0332(14) Uani 1 1 d . . 1
C32 C 1.2094(4) 0.4207(3) 0.5467(4) 0.0375(15) Uani 1 1 d . . 1
H32 H 1.1533 0.4312 0.5281 0.045 Uiso 1 1 calc R . 1
C33 C 1.2617(5) 0.4571(3) 0.5846(4) 0.0401(15) Uani 1 1 d . . 1
H33 H 1.2417 0.4925 0.5915 0.048 Uiso 1 1 calc R . 1
C34 C 1.3415(5) 0.4416(3) 0.6116(4) 0.0443(17) Uani 1 1 d . . 1
C35 C 1.3727(5) 0.3901(3) 0.6025(4) 0.0444(17) Uani 1 1 d . . 1
H35 H 1.4287 0.3801 0.6216 0.053 Uiso 1 1 calc R . 1
C36 C 1.3210(4) 0.3531(3) 0.5648(4) 0.0364(14) Uani 1 1 d . . 1
H36 H 1.3410 0.3175 0.5589 0.044 Uiso 1 1 calc R . 1
C41 C 1.2555(4) 0.4380(2) 0.3821(4) 0.0354(14) Uani 1 1 d . . 1
C42 C 1.2159(4) 0.4871(3) 0.3936(4) 0.0391(15) Uani 1 1 d . . 1
H42 H 1.1550 0.4916 0.3836 0.047 Uiso 1 1 calc R . 1
C43 C 1.2658(5) 0.5289(3) 0.4195(4) 0.0465(17) Uani 1 1 d . . 1
H43 H 1.2396 0.5627 0.4270 0.056 Uiso 1 1 calc R . 1
C44 C 1.3531(5) 0.5215(3) 0.4345(5) 0.0502(19) Uani 1 1 d . . 1
C45 C 1.3923(5) 0.4729(3) 0.4273(5) 0.055(2) Uani 1 1 d . . 1
H45 H 1.4524 0.4683 0.4407 0.066 Uiso 1 1 calc R . 1
C46 C 1.3440(4) 0.4307(3) 0.4005(4) 0.0423(16) Uani 1 1 d . . 1
H46 H 1.3706 0.3969 0.3945 0.051 Uiso 1 1 calc R . 1
C51 C 1.2961(4) 0.3227(3) 0.1176(3) 0.0344(14) Uani 1 1 d . . 1
C52 C 1.3796(5) 0.3392(3) 0.1379(4) 0.0474(18) Uani 1 1 d . . 1
H52 H 1.3971 0.3412 0.1861 0.057 Uiso 1 1 calc R . 1
C53 C 1.4380(5) 0.3528(4) 0.0871(4) 0.053(2) Uani 1 1 d . . 1
H53 H 1.4951 0.3653 0.1002 0.064 Uiso 1 1 calc R . 1
C54 C 1.4120(6) 0.3480(4) 0.0183(4) 0.057(2) Uani 1 1 d . . 1
C55 C 1.3285(6) 0.3310(4) -0.0035(4) 0.059(2) Uani 1 1 d . . 1
H55 H 1.3120 0.3278 -0.0518 0.071 Uiso 1 1 calc R . 1
C56 C 1.2711(5) 0.3192(3) 0.0473(4) 0.0496(18) Uani 1 1 d . . 1
H56 H 1.2131 0.3084 0.0340 0.059 Uiso 1 1 calc R . 1
C61 C 0.9675(4) 0.4385(3) 0.1620(4) 0.0344(14) Uani 1 1 d . . 1
C62 C 0.9408(7) 0.4299(4) 0.0929(4) 0.063(2) Uani 1 1 d . . 1
H62 H 0.9476 0.3956 0.0726 0.076 Uiso 1 1 calc R . 1
C63 C 0.9041(8) 0.4711(4) 0.0529(5) 0.084(4) Uani 1 1 d . . 1
H63 H 0.8853 0.4652 0.0055 0.101 Uiso 1 1 calc R . 1
C64 C 0.8954(6) 0.5200(4) 0.0822(5) 0.070(3) Uani 1 1 d . . 1
C65 C 0.9239(8) 0.5300(4) 0.1503(6) 0.083(3) Uani 1 1 d . . 1
H65 H 0.9183 0.5646 0.1699 0.099 Uiso 1 1 calc R . 1
C66 C 0.9608(7) 0.4889(3) 0.1897(5) 0.063(2) Uani 1 1 d . . 1
H66 H 0.9817 0.4956 0.2365 0.076 Uiso 1 1 calc R . 1
C71 C 0.7747(4) 0.3710(3) 0.1942(3) 0.0317(13) Uani 1 1 d . . 1
C72 C 0.7619(6) 0.4198(3) 0.2248(4) 0.060(2) Uani 1 1 d . . 1
H72 H 0.7881 0.4272 0.2698 0.073 Uiso 1 1 calc R . 1
C73 C 0.7111(7) 0.4581(4) 0.1905(5) 0.071(3) Uani 1 1 d . . 1
H73 H 0.7027 0.4920 0.2115 0.085 Uiso 1 1 calc R . 1
C74 C 0.6723(5) 0.4465(3) 0.1247(4) 0.0483(19) Uani 1 1 d . . 1
C75 C 0.6875(5) 0.3992(4) 0.0939(4) 0.054(2) Uani 1 1 d . . 1
H75 H 0.6633 0.3922 0.0481 0.065 Uiso 1 1 calc R . 1
C76 C 0.7382(5) 0.3607(3) 0.1286(4) 0.052(2) Uani 1 1 d . . 1
H76 H 0.7477 0.3272 0.1070 0.062 Uiso 1 1 calc R . 1
N1 N 0.3094(5) 0.5124(3) 0.1747(5) 0.071(2) Uani 1 1 d . C 1
C1 C 0.3639(9) 0.5119(5) 0.1131(6) 0.094(4) Uani 1 1 d . C 1
H1A H 0.3278 0.5211 0.0712 0.142 Uiso 1 1 calc R C 1
H1B H 0.3888 0.4762 0.1075 0.142 Uiso 1 1 calc R C 1
H1C H 0.4113 0.5380 0.1197 0.142 Uiso 1 1 calc R C 1
C2 C 0.3615(8) 0.4861(5) 0.2353(6) 0.095(4) Uani 1 1 d . C 1
H2A H 0.3775 0.4497 0.2221 0.142 Uiso 1 1 calc R C 1
H2B H 0.3257 0.4849 0.2766 0.142 Uiso 1 1 calc R C 1
H2C H 0.4147 0.5069 0.2463 0.142 Uiso 1 1 calc R C 1
C3 C 0.2298(8) 0.4795(5) 0.1625(7) 0.094(4) Uani 1 1 d . C 1
H3A H 0.1984 0.4770 0.2060 0.141 Uiso 1 1 calc R C 1
H3B H 0.2465 0.4436 0.1475 0.141 Uiso 1 1 calc R C 1
H3C H 0.1918 0.4961 0.1260 0.141 Uiso 1 1 calc R C 1
C4 C 0.2909(8) 0.5697(5) 0.2029(6) 0.083(3) Uani 1 1 d . C 1
H4A H 0.2510 0.5672 0.2421 0.099 Uiso 1 1 calc R C 1
H4B H 0.3464 0.5860 0.2209 0.099 Uiso 1 1 calc R C 1
C5 C 0.2500(7) 0.6046(5) 0.1459(5) 0.071(3) Uani 1 1 d . C 1
C6 C 0.3061(8) 0.6389(4) 0.1116(6) 0.078(3) Uani 1 1 d . C 1
H6 H 0.3672 0.6386 0.1231 0.094 Uiso 1 1 calc R C 1
C7 C 0.2694(8) 0.6753(4) 0.0576(6) 0.073(3) Uani 1 1 d . C 1
H7 H 0.3059 0.6991 0.0336 0.088 Uiso 1 1 calc R C 1
C8 C 0.1815(9) 0.6738(6) 0.0432(7) 0.097(4) Uani 1 1 d . C 1
H8 H 0.1583 0.6970 0.0076 0.117 Uiso 1 1 calc R C 1
C9 C 0.1198(9) 0.6394(5) 0.0782(7) 0.095(4) Uani 1 1 d . C 1
H9 H 0.0587 0.6396 0.0669 0.113 Uiso 1 1 calc R C 1
C10 C 0.1586(8) 0.6055(6) 0.1305(7) 0.094(4) Uani 1 1 d . C 1
H10 H 0.1220 0.5827 0.1560 0.113 Uiso 1 1 calc R C 1
N2 N 0.4945(8) 0.3859(7) 0.7776(6) 0.128(5) Uani 1 1 d . D 1
C2A C 0.4210(10) 0.3867(5) 0.7830(6) 0.086(3) Uani 1 1 d . D 1
C2B C 0.3216(9) 0.3834(6) 0.7913(7) 0.108(4) Uani 1 1 d . D 1
H2B1 H 0.2911 0.4006 0.7511 0.162 Uiso 1 1 calc R D 1
H2B2 H 0.3065 0.4017 0.8345 0.162 Uiso 1 1 calc R D 1
H2B3 H 0.3038 0.3459 0.7936 0.162 Uiso 1 1 calc R D 1
N3 N 0.3493(14) 0.2500 0.8233(13) 0.140(7) Uani 1 2 d S E 1
C3A C 0.4334(18) 0.2500 0.8342(15) 0.128(8) Uani 1 2 d S E 1
C3B C 0.5262(13) 0.2500 0.8349(18) 0.151(11) Uani 1 2 d S E 1
H3B1 H 0.5431 0.2795 0.8019 0.226 Uiso 0.50 1 d P F 1
H3B2 H 0.5440 0.2161 0.8116 0.226 Uiso 0.50 1 d P G 1
H3B3 H 0.5503 0.2543 0.8788 0.226 Uiso 0.50 1 d P H 1
N4 N 0.5992(9) 0.2500 0.0584(9) 0.083(4) Uani 1 2 d S I 1
C4A C 0.5877(10) 0.2500 0.1197(11) 0.076(4) Uani 1 2 d S I 1
C4B C 0.5791(10) 0.2500 0.1928(9) 0.083(4) Uani 1 2 d S I 1
H4B1 H 0.5255 0.2309 0.2040 0.125 Uiso 0.50 1 calc PR I 1
H4B2 H 0.5759 0.2869 0.2096 0.125 Uiso 0.50 1 calc PR I 1
H4B3 H 0.6298 0.2322 0.2156 0.125 Uiso 0.50 1 calc PR I 1
N5 N 0.5128(11) 0.4053(10) 0.2424(11) 0.183(11) Uani 1 1 d U J 1
C5A C 0.5471(11) 0.3873(8) 0.2891(15) 0.139(10) Uani 1 1 d U J 1
C5B C 0.5948(10) 0.3640(6) 0.3530(13) 0.161(10) Uani 1 1 d U J 1
H5B1 H 0.5602 0.3349 0.3718 0.241 Uiso 1 1 calc R J 1
H5B2 H 0.6035 0.3918 0.3888 0.241 Uiso 1 1 calc R J 1
H5B3 H 0.6519 0.3503 0.3400 0.241 Uiso 1 1 calc R J 1
N6 N 0.8907(6) 0.4198(4) 0.7078(6) 0.089(3) Uani 1 1 d . K 1
C6A C 0.9516(7) 0.4215(4) 0.6741(6) 0.075(3) Uani 1 1 d . K 1
C6B C 1.0262(9) 0.4240(5) 0.6330(7) 0.099(4) Uani 1 1 d . K 1
H6B1 H 1.0192 0.3989 0.5938 0.148 Uiso 1 1 calc R K 1
H6B2 H 1.0784 0.4146 0.6619 0.148 Uiso 1 1 calc R K 1
H6B3 H 1.0325 0.4603 0.6147 0.148 Uiso 1 1 calc R K 1
OW1 O 0.1796(14) 0.2500 0.6860(11) 0.173(7) Uiso 1 2 d S . .
Sr1 Sr 0.9886(6) 0.2500 0.0771(5) 0.038(2) Uiso 0.10 2 d SP L 6
Sr2 Sr 1.368(2) 0.2500 0.3533(17) 0.060(7) Uiso 0.04 2 d SP M 6
Sb1A Sb 0.9807(17) 0.2500 0.4725(15) 0.035(7) Uiso 0.03 2 d SP . 5
Sb2A Sb 0.8310(15) 0.2500 0.3569(14) 0.030(6) Uiso 0.03 2 d SP . 5
Sb3A Sb 1.1629(13) 0.3159(8) 0.4470(12) 0.041(5) Uiso 0.03 1 d P . 5
Sb4A Sb 1.1908(14) 0.3731(8) 0.3058(12) 0.046(6) Uiso 0.03 1 d P . 5
Sb5A Sb 1.2164(13) 0.3111(8) 0.1633(12) 0.044(5) Uiso 0.03 1 d P . 5
Sb6A Sb 1.0386(12) 0.3742(7) 0.1887(11) 0.036(5) Uiso 0.03 1 d P . 5
Sb7A Sb 0.8666(10) 0.3138(6) 0.2141(9) 0.025(3) Uiso 0.03 1 d P . 5
O4A O 1.1839 0.2500 0.3373 0.030 Uiso 0.05 2 d SP N 5
O5A O 1.0303 0.2500 0.2198 0.030 Uiso 0.04 2 d SP O 5
O12A O 1.0055 0.3131 0.3636 0.030 Uiso 0.03 1 d P P 5
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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
O3 Sb1 O3 97.4(2) . 4_565
O3 Sb1 O2 160.95(18) . 4_565
O3 Sb1 O2 90.26(17) 4_565 4_565
O3 Sb1 O2 90.26(17) . .
O3 Sb1 O2 160.95(18) 4_565 .
O2 Sb1 O2 77.5(2) 4_565 .
O3 Sb1 C11 96.5(2) . .
O3 Sb1 C11 96.5(2) 4_565 .
O2 Sb1 C11 99.9(3) 4_565 .
O2 Sb1 C11 99.9(3) . .
O3 Sb1 O5 78.58(16) . .
O3 Sb1 O5 78.58(16) 4_565 .
O2 Sb1 O5 85.96(16) 4_565 .
O2 Sb1 O5 85.96(16) . .
C11 Sb1 O5 172.5(3) . .
O3 Sb1 Sb2 129.58(13) . .
O3 Sb1 Sb2 129.58(13) 4_565 .
O2 Sb1 Sb2 39.37(11) 4_565 .
O2 Sb1 Sb2 39.37(11) . .
C11 Sb1 Sb2 95.1(3) . .
O5 Sb1 Sb2 92.40(15) . .
O3 Sb1 Sb3 35.09(12) . .
O3 Sb1 Sb3 86.25(12) 4_565 .
O2 Sb1 Sb3 129.11(12) 4_565 .
O2 Sb1 Sb3 90.21(11) . .
C11 Sb1 Sb3 131.0(2) . .
O5 Sb1 Sb3 43.61(10) . .
Sb2 Sb1 Sb3 120.27(3) . .
O3 Sb1 Sb3 86.25(12) . 4_565
O3 Sb1 Sb3 35.09(12) 4_565 4_565
O2 Sb1 Sb3 90.21(11) 4_565 4_565
O2 Sb1 Sb3 129.11(12) . 4_565
C11 Sb1 Sb3 131.0(2) . 4_565
O5 Sb1 Sb3 43.61(10) . 4_565
Sb2 Sb1 Sb3 120.27(3) . 4_565
Sb3 Sb1 Sb3 60.129(18) . 4_565
O1 Sb2 O1 97.0(3) 4_565 .
O1 Sb2 O2 160.27(17) 4_565 .
O1 Sb2 O2 90.04(17) . .
O1 Sb2 O2 90.04(17) 4_565 4_565
O1 Sb2 O2 160.27(17) . 4_565
O2 Sb2 O2 77.8(2) . 4_565
O1 Sb2 C21 97.5(2) 4_565 .
O1 Sb2 C21 97.5(2) . .
O2 Sb2 C21 99.8(2) . .
O2 Sb2 C21 99.8(2) 4_565 .
O1 Sb2 O4 77.68(16) 4_565 .
O1 Sb2 O4 77.68(16) . .
O2 Sb2 O4 85.94(16) . .
O2 Sb2 O4 85.94(16) 4_565 .
C21 Sb2 O4 172.6(3) . .
O1 Sb2 Sb1 129.46(13) 4_565 .
O1 Sb2 Sb1 129.46(13) . .
O2 Sb2 Sb1 39.51(12) . .
O2 Sb2 Sb1 39.51(12) 4_565 .
C21 Sb2 Sb1 95.0(3) . .
O4 Sb2 Sb1 92.40(14) . .
O1 Sb2 Sb7 34.85(13) 4_565 4_565
O1 Sb2 Sb7 85.71(13) . 4_565
O2 Sb2 Sb7 128.39(12) . 4_565
O2 Sb2 Sb7 89.78(12) 4_565 4_565
C21 Sb2 Sb7 131.8(2) . 4_565
O4 Sb2 Sb7 42.93(10) . 4_565
Sb1 Sb2 Sb7 119.686(19) . 4_565
O1 Sb2 Sb7 85.71(13) 4_565 .
O1 Sb2 Sb7 34.85(13) . .
O2 Sb2 Sb7 89.78(12) . .
O2 Sb2 Sb7 128.39(12) 4_565 .
C21 Sb2 Sb7 131.8(2) . .
O4 Sb2 Sb7 42.93(10) . .
Sb1 Sb2 Sb7 119.686(19) . .
Sb7 Sb2 Sb7 59.70(2) 4_565 .
O3 Sb3 O6 97.6(2) . .
O3 Sb3 O10 160.28(17) . .
O6 Sb3 O10 90.2(2) . .
O3 Sb3 O8 89.94(17) . .
O6 Sb3 O8 161.01(19) . .
O10 Sb3 O8 77.58(16) . .
O3 Sb3 C31 99.6(2) . .
O6 Sb3 C31 96.4(2) . .
O10 Sb3 C31 97.5(2) . .
O8 Sb3 C31 99.6(2) . .
O3 Sb3 O5 78.18(19) . .
O6 Sb3 O5 78.62(17) . .
O10 Sb3 O5 85.67(19) . .
O8 Sb3 O5 85.94(15) . .
C31 Sb3 O5 174.1(2) . .
O3 Sb3 Sb4 129.24(13) . .
O6 Sb3 Sb4 129.45(19) . .
O10 Sb3 Sb4 39.33(11) . .
O8 Sb3 Sb4 39.40(12) . .
C31 Sb3 Sb4 93.66(19) . .
O5 Sb3 Sb4 91.94(14) . .
O3 Sb3 Sb1 35.35(12) . .
O6 Sb3 Sb1 86.27(16) . .
O10 Sb3 Sb1 128.16(11) . .
O8 Sb3 Sb1 89.94(11) . .
C31 Sb3 Sb1 134.30(19) . .
O5 Sb3 Sb1 42.96(15) . .
Sb4 Sb3 Sb1 119.44(2) . .
O3 Sb3 Sb3 86.28(12) . 4_565
O6 Sb3 Sb3 35.19(13) . 4_565
O10 Sb3 Sb3 89.80(10) . 4_565
O8 Sb3 Sb3 128.99(11) . 4_565
C31 Sb3 Sb3 131.23(18) . 4_565
O5 Sb3 Sb3 43.53(10) . 4_565
Sb4 Sb3 Sb3 119.675(11) . 4_565
Sb1 Sb3 Sb3 59.936(9) . 4_565
O13 Sb4 O16 97.34(18) . .
O13 Sb4 O10 161.70(16) . .
O16 Sb4 O10 89.98(17) . .
O13 Sb4 O8 90.58(17) . .
O16 Sb4 O8 162.50(16) . .
O10 Sb4 O8 78.17(16) . .
O13 Sb4 C41 96.2(2) . .
O16 Sb4 C41 95.1(2) . .
O10 Sb4 C41 99.8(2) . .
O8 Sb4 C41 99.5(2) . .
O13 Sb4 O12 78.83(15) . .
O16 Sb4 O12 79.28(15) . .
O10 Sb4 O12 86.13(15) . .
O8 Sb4 O12 87.03(15) . .
C41 Sb4 O12 171.9(2) . .
O13 Sb4 Sb3 130.25(13) . .
O16 Sb4 Sb3 129.57(12) . .
O10 Sb4 Sb3 39.60(11) . .
O8 Sb4 Sb3 39.73(11) . .
C41 Sb4 Sb3 95.08(19) . .
O12 Sb4 Sb3 92.99(10) . .
O13 Sb4 Sb5 86.65(13) . .
O16 Sb4 Sb5 35.39(12) . .
O10 Sb4 Sb5 89.75(11) . .
O8 Sb4 Sb5 130.51(11) . .
C41 Sb4 Sb5 129.9(2) . .
O12 Sb4 Sb5 43.98(10) . .
Sb3 Sb4 Sb5 120.515(16) . .
O13 Sb4 Sb6 35.30(12) . .
O16 Sb4 Sb6 86.56(12) . .
O10 Sb4 Sb6 129.40(11) . .
O8 Sb4 Sb6 91.06(12) . .
C41 Sb4 Sb6 130.78(18) . .
O12 Sb4 Sb6 43.66(10) . .
Sb3 Sb4 Sb6 121.077(17) . .
Sb5 Sb4 Sb6 60.491(15) . .
O16 Sb5 O17 97.17(18) . .
O16 Sb5 O14 161.7(2) . .
O17 Sb5 O14 90.28(18) . .
O16 Sb5 O15 90.30(18) . .
O17 Sb5 O15 161.0(2) . .
O14 Sb5 O15 77.85(19) . .
O16 Sb5 C51 95.4(2) . .
O17 Sb5 C51 95.8(2) . .
O14 Sb5 C51 100.5(3) . .
O15 Sb5 C51 100.9(2) . .
O16 Sb5 O12 78.55(16) . .
O17 Sb5 O12 77.95(16) . .
O14 Sb5 O12 86.7(2) . .
O15 Sb5 O12 86.53(19) . .
C51 Sb5 O12 170.5(2) . .
O16 Sb5 Sb5 129.91(12) . 4_565
O17 Sb5 Sb5 129.21(13) . 4_565
O14 Sb5 Sb5 39.08(13) . 4_565
O15 Sb5 Sb5 39.71(13) . 4_565
C51 Sb5 Sb5 97.25(18) . 4_565
O12 Sb5 Sb5 92.25(10) . 4_565
O16 Sb5 Sb4 35.55(12) . .
O17 Sb5 Sb4 85.94(13) . .
O14 Sb5 Sb4 129.31(18) . .
O15 Sb5 Sb4 90.18(15) . .
C51 Sb5 Sb4 130.14(19) . .
O12 Sb5 Sb4 43.09(10) . .
Sb5 Sb5 Sb4 119.793(11) 4_565 .
O16 Sb5 Sb6 86.05(12) . .
O17 Sb5 Sb6 34.79(13) . .
O14 Sb5 Sb6 90.70(14) . .
O15 Sb5 Sb6 129.38(17) . .
C51 Sb5 Sb6 129.70(17) . .
O12 Sb5 Sb6 43.29(10) . .
Sb5 Sb5 Sb6 119.850(10) 4_565 .
Sb4 Sb5 Sb6 59.796(14) . .
O13 Sb6 O17 97.36(18) . .
O13 Sb6 O9 89.79(17) . .
O17 Sb6 O9 160.77(17) . .
O13 Sb6 O11 161.01(18) . .
O17 Sb6 O11 90.31(18) . .
O9 Sb6 O11 77.89(17) . .
O13 Sb6 C61 97.0(2) . .
O17 Sb6 C61 95.7(2) . .
O9 Sb6 C61 101.2(2) . .
O11 Sb6 C61 99.5(2) . .
O13 Sb6 O12 78.31(15) . .
O17 Sb6 O12 78.37(16) . .
O9 Sb6 O12 85.70(15) . .
O11 Sb6 O12 86.33(15) . .
C61 Sb6 O12 171.8(2) . .
O13 Sb6 Sb7 128.90(13) . .
O17 Sb6 Sb7 129.95(13) . .
O9 Sb6 Sb7 39.20(11) . .
O11 Sb6 Sb7 39.76(12) . .
C61 Sb6 Sb7 96.27(17) . .
O12 Sb6 Sb7 91.94(10) . .
O13 Sb6 Sb4 35.40(12) . .
O17 Sb6 Sb4 85.99(12) . .
O9 Sb6 Sb4 89.68(12) . .
O11 Sb6 Sb4 128.89(12) . .
C61 Sb6 Sb4 131.62(19) . .
O12 Sb6 Sb4 43.03(10) . .
Sb7 Sb6 Sb4 119.26(2) . .
O13 Sb6 Sb5 86.03(12) . .
O17 Sb6 Sb5 34.95(12) . .
O9 Sb6 Sb5 128.83(12) . .
O11 Sb6 Sb5 90.51(12) . .
C61 Sb6 Sb5 129.96(18) . .
O12 Sb6 Sb5 43.54(10) . .
Sb7 Sb6 Sb5 120.184(16) . .
Sb4 Sb6 Sb5 59.713(14) . .
O1 Sb7 O7 97.1(2) . .
O1 Sb7 O9 90.54(18) . .
O7 Sb7 O9 161.56(19) . .
O1 Sb7 O11 161.57(17) . .
O7 Sb7 O11 90.3(2) . .
O9 Sb7 O11 77.83(17) . .
O1 Sb7 C71 97.1(2) . .
O7 Sb7 C71 97.9(2) . .
O9 Sb7 C71 97.7(2) . .
O11 Sb7 C71 98.6(2) . .
O1 Sb7 O4 78.61(19) . .
O7 Sb7 O4 78.61(17) . .
O9 Sb7 O4 86.54(15) . .
O11 Sb7 O4 86.36(19) . .
C71 Sb7 O4 174.0(2) . .
O1 Sb7 Sb6 129.75(13) . .
O7 Sb7 Sb6 129.82(19) . .
O9 Sb7 Sb6 39.28(12) . .
O11 Sb7 Sb6 39.63(12) . .
C71 Sb7 Sb6 93.43(17) . .
O4 Sb7 Sb6 92.50(13) . .
O1 Sb7 Sb7 86.25(12) . 4_565
O7 Sb7 Sb7 35.55(14) . 4_565
O9 Sb7 Sb7 129.20(11) . 4_565
O11 Sb7 Sb7 90.08(12) . 4_565
C71 Sb7 Sb7 132.98(17) . 4_565
O4 Sb7 Sb7 43.16(10) . 4_565
Sb6 Sb7 Sb7 119.962(10) . 4_565
O1 Sb7 Sb2 35.03(12) . .
O7 Sb7 Sb2 86.29(17) . .
O9 Sb7 Sb2 90.51(12) . .
O11 Sb7 Sb2 129.60(12) . .
C71 Sb7 Sb2 131.74(17) . .
O4 Sb7 Sb2 43.69(15) . .
Sb6 Sb7 Sb2 120.268(19) . .
Sb7 Sb7 Sb2 60.148(11) 4_565 .
O12 Zn1 O12 109.4(2) . 4_565
O12 Zn1 O5 109.67(14) . .
O12 Zn1 O5 109.67(14) 4_565 .
O12 Zn1 O4 109.20(14) . .
O12 Zn1 O4 109.20(14) 4_565 .
O5 Zn1 O4 109.6(2) . .
O2 Zn2 O8 104.71(16) . .
O2 Zn2 O9 105.33(17) . .
O8 Zn2 O9 105.12(17) . .
O2 Zn2 Cl21 116.3(5) . .
O8 Zn2 Cl21 112.2(8) . .
O9 Zn2 Cl21 112.3(7) . .
O2 Zn2 Br21 109.5(2) . .
O8 Zn2 Br21 114.3(4) . .
O9 Zn2 Br21 116.8(4) . .
Cl21 Zn2 Br21 6.9(7) . .
O15 Zn3 O10 104.47(15) . .
O15 Zn3 O10 104.47(15) . 4_565
O10 Zn3 O10 104.2(2) . 4_565
O15 Zn3 Cl31 111(2) . .
O10 Zn3 Cl31 115.6(10) . .
O10 Zn3 Cl31 115.6(10) 4_565 .
O15 Zn3 Br31 115.8(11) . .
O10 Zn3 Br31 113.4(6) . .
O10 Zn3 Br31 113.4(6) 4_565 .
Cl31 Zn3 Br31 4(3) . .
O11 Zn4 O11 104.7(3) . 4_565
O11 Zn4 O14 107.05(16) . .
O11 Zn4 O14 107.05(16) 4_565 .
O11 Zn4 Cl41 118.82(14) . .
O11 Zn4 Cl41 118.82(14) 4_565 .
O14 Zn4 Cl41 99.2(2) . .
O11 Zn4 Br41 112.8(2) . .
O11 Zn4 Br41 112.8(2) 4_565 .
O14 Zn4 Br41 111.9(3) . .
Cl41 Zn4 Br41 12.7(3) . .
Sb7 O1 Sb2 110.12(19) . .
Zn2 O2 Sb2 126.1(2) . .
Zn2 O2 Sb1 126.2(2) . .
Sb2 O2 Sb1 101.12(18) . .
Sb3 O3 Sb1 109.56(19) . .
Zn1 O4 Sb7 123.10(17) . 4_565
Zn1 O4 Sb7 123.10(17) . .
Sb7 O4 Sb7 93.7(2) 4_565 .
Zn1 O4 Sb2 122.1(3) . .
Sb7 O4 Sb2 93.38(18) 4_565 .
Sb7 O4 Sb2 93.38(18) . .
Zn1 O5 Sb1 123.5(3) . .
Zn1 O5 Sb3 122.64(18) . .
Sb1 O5 Sb3 93.43(19) . .
Zn1 O5 Sb3 122.64(18) . 4_565
Sb1 O5 Sb3 93.43(19) . 4_565
Sb3 O5 Sb3 92.9(2) . 4_565
Sb3 O6 Sb3 109.6(3) 4_565 .
Sb7 O7 Sb7 108.9(3) . 4_565
Sb4 O8 Zn2 125.4(2) . .
Sb4 O8 Sb3 100.86(17) . .
Zn2 O8 Sb3 126.4(2) . .
Sb7 O9 Sb6 101.53(19) . .
Sb7 O9 Zn2 125.4(2) . .
Sb6 O9 Zn2 126.3(2) . .
Sb4 O10 Zn3 126.8(2) . .
Sb4 O10 Sb3 101.06(17) . .
Zn3 O10 Sb3 126.29(19) . .
Zn4 O11 Sb6 124.6(2) . .
Zn4 O11 Sb7 126.8(2) . .
Sb6 O11 Sb7 100.61(19) . .
Zn1 O12 Sb4 122.76(19) . .
Zn1 O12 Sb6 123.26(18) . .
Sb4 O12 Sb6 93.32(14) . .
Zn1 O12 Sb5 123.02(18) . .
Sb4 O12 Sb5 92.93(14) . .
Sb6 O12 Sb5 93.17(14) . .
Sb6 O13 Sb4 109.29(19) . .
Sb5 O14 Sb5 101.8(3) . 4_565
Sb5 O14 Zn4 125.04(16) . .
Sb5 O14 Zn4 125.04(16) 4_565 .
Zn3 O15 Sb5 126.09(16) . 4_565
Zn3 O15 Sb5 126.09(16) . .
Sb5 O15 Sb5 100.6(3) 4_565 .
Sb5 O16 Sb4 109.07(19) . .
Sb6 O17 Sb5 110.3(2) . .
C12 C11 C12 98.8(19) . 4_565
C12 C11 C12A 120.5(12) . 4_565
C12 C11 C12A 39.3(10) 4_565 4_565
C12 C11 C12A 39.3(10) . .
C12 C11 C12A 120.5(12) 4_565 .
C12A C11 C12A 115.1(14) 4_565 .
C12 C11 Sb1 123.5(9) . .
C12 C11 Sb1 123.5(9) 4_565 .
C12A C11 Sb1 115.9(8) 4_565 .
C12A C11 Sb1 115.9(8) . .
C12 C11 Sb1A 127.0(9) . .
C12 C11 Sb1A 127.0(9) 4_565 .
C12A C11 Sb1A 112.2(8) 4_565 .
C12A C11 Sb1A 112.2(8) . .
Sb1 C11 Sb1A 9.7(6) . .
C11 C12 C13 123.7(17) . .
C13A C12A C11 118.0(16) . .
C14 C13 C12 119.9(19) . .
C12A C13A C14 114.4(16) . .
C13 C14 C13 106(3) . 4_565
C13 C14 C13A 123.4(13) . 4_565
C13 C14 C13A 38.9(14) 4_565 4_565
C13 C14 C13A 38.9(14) . .
C13 C14 C13A 123.4(13) 4_565 .
C13A C14 C13A 112.6(17) 4_565 .
C13 C14 Cl1 119.4(12) . .
C13 C14 Cl1 119.4(12) 4_565 .
C13A C14 Cl1 117.1(9) 4_565 .
C13A C14 Cl1 117.1(9) . .
C22A C21 C22A 98.1(16) 4_565 .
C22A C21 C22 121.5(11) 4_565 .
C22A C21 C22 46.4(9) . .
C22A C21 C22 46.4(9) 4_565 4_565
C22A C21 C22 121.5(11) . 4_565
C22 C21 C22 106.8(14) . 4_565
C22A C21 Sb2 121.3(8) 4_565 .
C22A C21 Sb2 121.3(8) . .
C22 C21 Sb2 117.1(7) . .
C22 C21 Sb2 117.1(7) 4_565 .
C22A C21 Sb2A 115.7(9) 4_565 .
C22A C21 Sb2A 115.7(9) . .
C22 C21 Sb2A 121.4(8) . .
C22 C21 Sb2A 121.4(8) 4_565 .
Sb2 C21 Sb2A 10.9(6) . .
C23 C22 C21 117.2(15) . .
C21 C22A C23A 118.9(15) . .
C22 C23 C24 118.0(15) . .
C24 C23A C22A 122.7(17) . .
C23A C24 C23A 96(2) 4_565 .
C23A C24 C23 121.2(13) 4_565 .
C23A C24 C23 49.2(12) . .
C23A C24 C23 49.2(12) 4_565 4_565
C23A C24 C23 121.2(13) . 4_565
C23 C24 C23 104.0(14) . 4_565
C23A C24 Cl2 119.6(10) 4_565 .
C23A C24 Cl2 119.6(10) . .
C23 C24 Cl2 119.0(9) . .
C23 C24 Cl2 119.0(9) 4_565 .
C32 C31 C36 119.8(6) . .
C32 C31 Sb3 121.0(5) . .
C36 C31 Sb3 119.2(5) . .
C31 C32 C33 120.1(6) . .
C34 C33 C32 119.7(6) . .
C33 C34 C35 121.6(6) . .
C33 C34 Cl3 119.4(6) . .
C35 C34 Cl3 119.0(6) . .
C34 C35 C36 119.5(7) . .
C35 C36 C31 119.3(6) . .
C42 C41 C46 120.0(6) . .
C42 C41 Sb4 119.7(5) . .
C46 C41 Sb4 120.3(5) . .
C43 C42 C41 119.4(6) . .
C44 C43 C42 119.6(7) . .
C43 C44 C45 121.9(7) . .
C43 C44 Cl4 119.3(6) . .
C45 C44 Cl4 118.8(6) . .
C44 C45 C46 119.4(7) . .
C45 C46 C41 119.5(7) . .
C52 C51 C56 120.2(7) . .
C52 C51 Sb5 118.5(5) . .
C56 C51 Sb5 120.9(5) . .
C51 C52 C53 119.5(7) . .
C54 C53 C52 118.9(8) . .
C53 C54 C55 122.7(7) . .
C53 C54 Cl5 119.5(7) . .
C55 C54 Cl5 117.8(7) . .
C56 C55 C54 117.6(8) . .
C55 C56 C51 121.1(8) . .
C66 C61 C62 119.1(7) . .
C66 C61 Sb6 121.3(5) . .
C62 C61 Sb6 119.3(5) . .
C61 C62 C63 120.3(8) . .
C64 C63 C62 119.3(9) . .
C63 C64 C65 121.5(8) . .
C63 C64 Cl6 119.4(8) . .
C65 C64 Cl6 119.1(8) . .
C64 C65 C66 119.0(9) . .
C61 C66 C65 120.7(8) . .
C76 C71 C72 119.7(7) . .
C76 C71 Sb7 120.5(5) . .
C72 C71 Sb7 119.8(5) . .
C71 C72 C73 120.3(8) . .
C72 C73 C74 119.3(8) . .
C75 C74 C73 120.1(7) . .
C75 C74 Cl7 120.7(6) . .
C73 C74 Cl7 119.0(6) . .
C74 C75 C76 120.3(7) . .
C71 C76 C75 120.2(7) . .
C1 N1 C3 111.1(10) . .
C1 N1 C2 108.0(9) . .
C3 N1 C2 106.1(8) . .
C1 N1 C4 113.7(8) . .
C3 N1 C4 113.9(9) . .
C2 N1 C4 103.4(9) . .
C5 C4 N1 111.1(9) . .
C6 C5 C10 120.9(11) . .
C6 C5 C4 116.8(10) . .
C10 C5 C4 122.2(10) . .
C5 C6 C7 119.2(11) . .
C8 C7 C6 117.9(11) . .
C7 C8 C9 125.1(11) . .
C10 C9 C8 114.7(12) . .
C5 C10 C9 122.2(12) . .
N2 C2A C2B 175.9(16) . .
N3 C3A C3B 171(3) . .
N4 C4A C4B 176.9(17) . .
N5 C5A C5B 178.7(19) . .
N6 C6A C6B 179.5(13) . .
C11 Sb1A Sb2A 106.0(10) . .
C11 Sb1A Sb3A 123.0(9) . .
Sb2A Sb1A Sb3A 119.7(9) . .
C11 Sb1A Sb3A 123.0(9) . 4_565
Sb2A Sb1A Sb3A 119.7(9) . 4_565
Sb3A Sb1A Sb3A 60.1(8) . 4_565
C21 Sb2A Sb1A 82.9(9) . .
C21 Sb2A Sb7A 142.4(6) . 4_565
Sb1A Sb2A Sb7A 117.0(8) . 4_565
C21 Sb2A Sb7A 142.4(6) . .
Sb1A Sb2A Sb7A 117.0(8) . .
Sb7A Sb2A Sb7A 59.3(7) 4_565 .
Sb4A Sb3A Sb1A 120.7(9) . .
Sb4A Sb3A Sb3A 117.5(6) . 4_565
Sb1A Sb3A Sb3A 59.9(4) . 4_565
Sb3A Sb4A Sb6A 119.7(8) . .
Sb3A Sb4A Sb5A 123.2(9) . .
Sb6A Sb4A Sb5A 60.8(6) . .
Sb5A Sb5A Sb4A 119.3(5) 4_565 .
Sb5A Sb5A Sb6A 119.6(5) 4_565 .
Sb4A Sb5A Sb6A 59.3(6) . .
Sb7A Sb6A Sb4A 119.4(8) . .
Sb7A Sb6A Sb5A 121.1(7) . .
Sb4A Sb6A Sb5A 59.9(6) . .
Sb6A Sb7A Sb7A 119.3(4) . 4_565
Sb6A Sb7A Sb2A 123.5(7) . .
Sb7A Sb7A Sb2A 60.4(4) 4_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 O3 1.955(4) .
Sb1 O3 1.955(4) 4_565
Sb1 O2 2.026(4) 4_565
Sb1 O2 2.026(4) .
Sb1 C11 2.097(11) .
Sb1 O5 2.174(6) .
Sb1 Sb2 3.1245(10) .
Sb1 Sb3 3.1844(7) .
Sb1 Sb3 3.1844(7) 4_565
Sb2 O1 1.954(4) 4_565
Sb2 O1 1.954(4) .
Sb2 O2 2.020(4) .
Sb2 O2 2.020(4) 4_565
Sb2 C21 2.109(9) .
Sb2 O4 2.212(6) .
Sb2 Sb7 3.1973(9) 4_565
Sb2 Sb7 3.1973(9) .
Sb3 O3 1.943(4) .
Sb3 O6 1.952(3) .
Sb3 O10 2.021(4) .
Sb3 O8 2.025(4) .
Sb3 C31 2.097(6) .
Sb3 O5 2.200(4) .
Sb3 Sb4 3.1108(7) .
Sb3 Sb3 3.1906(8) 4_565
Sb4 O13 1.953(4) .
Sb4 O16 1.955(4) .
Sb4 O10 2.009(4) .
Sb4 O8 2.011(4) .
Sb4 C41 2.099(6) .
Sb4 O12 2.175(4) .
Sb4 Sb5 3.1789(7) .
Sb4 Sb6 3.1816(6) .
Sb5 O16 1.948(4) .
Sb5 O17 1.956(4) .
Sb5 O14 2.004(4) .
Sb5 O15 2.023(4) .
Sb5 C51 2.099(7) .
Sb5 O12 2.210(4) .
Sb5 Sb5 3.1118(8) 4_565
Sb5 Sb6 3.2038(6) .
Sb6 O13 1.948(4) .
Sb6 O17 1.949(4) .
Sb6 O9 2.017(4) .
Sb6 O11 2.026(4) .
Sb6 C61 2.105(6) .
Sb6 O12 2.200(4) .
Sb6 Sb7 3.1217(6) .
Sb7 O1 1.946(5) .
Sb7 O7 1.956(3) .
Sb7 O9 2.013(4) .
Sb7 O11 2.031(4) .
Sb7 C71 2.109(6) .
Sb7 O4 2.182(4) .
Sb7 Sb7 3.1830(8) 4_565
Zn1 O12 2.012(4) .
Zn1 O12 2.012(4) 4_565
Zn1 O5 2.023(6) .
Zn1 O4 2.025(6) .
Zn2 O2 2.011(4) .
Zn2 O8 2.017(4) .
Zn2 O9 2.023(4) .
Zn2 Cl21 2.218(19) .
Zn2 Br21 2.288(9) .
Zn3 O15 2.005(6) .
Zn3 O10 2.013(4) .
Zn3 O10 2.013(4) 4_565
Zn3 Cl31 2.22(2) .
Zn3 Br31 2.284(13) .
Zn4 O11 2.014(4) .
Zn4 O11 2.014(4) 4_565
Zn4 O14 2.023(6) .
Zn4 Cl41 2.212(5) .
Zn4 Br41 2.257(13) .
Cl1 C14 1.735(12) .
Cl2 C24 1.756(12) .
Cl3 C34 1.733(7) .
Cl4 C44 1.744(7) .
Cl5 C54 1.746(8) .
Cl6 C64 1.745(8) .
Cl7 C74 1.738(7) .
O4 Sb7 2.182(4) 4_565
O5 Sb3 2.200(4) 4_565
O6 Sb3 1.952(3) 4_565
O7 Sb7 1.956(3) 4_565
O14 Sb5 2.004(4) 4_565
O15 Sb5 2.023(4) 4_565
C11 C12 1.286(18) .
C11 C12 1.286(18) 4_565
C11 C12A 1.492(17) 4_565
C11 C12A 1.492(17) .
C11 Sb1A 2.55(3) .
C12 C13 1.41(3) .
C12A C13A 1.38(2) .
C13 C14 1.22(2) .
C13A C14 1.57(2) .
C14 C13 1.22(2) 4_565
C14 C13A 1.57(2) 4_565
C21 C22A 1.348(17) 4_565
C21 C22A 1.348(17) .
C21 C22 1.432(16) .
C21 C22 1.432(16) 4_565
C21 Sb2A 2.55(3) .
C22 C23 1.40(2) .
C22A C23A 1.41(2) .
C23 C24 1.47(2) .
C23A C24 1.25(2) .
C24 C23A 1.25(2) 4_565
C24 C23 1.47(2) 4_565
C31 C32 1.393(9) .
C31 C36 1.401(9) .
C32 C33 1.395(9) .
C33 C34 1.359(10) .
C34 C35 1.391(10) .
C35 C36 1.396(9) .
C41 C42 1.391(9) .
C41 C46 1.394(9) .
C42 C43 1.375(9) .
C43 C44 1.365(11) .
C44 C45 1.366(11) .
C45 C46 1.376(10) .
C51 C52 1.380(10) .
C51 C56 1.384(10) .
C52 C53 1.391(10) .
C53 C54 1.361(12) .
C54 C55 1.391(13) .
C55 C56 1.371(11) .
C61 C66 1.376(10) .
C61 C62 1.382(11) .
C62 C63 1.388(11) .
C63 C64 1.355(15) .
C64 C65 1.377(15) .
C65 C66 1.380(11) .
C71 C76 1.372(10) .
C71 C72 1.374(10) .
C72 C73 1.381(11) .
C73 C74 1.397(12) .
C74 C75 1.347(12) .
C75 C76 1.387(10) .
N1 C1 1.472(14) .
N1 C3 1.480(13) .
N1 C2 1.525(13) .
N1 C4 1.562(14) .
C4 C5 1.510(15) .
C5 C6 1.398(14) .
C5 C10 1.415(14) .
C6 C7 1.469(15) .
C7 C8 1.361(17) .
C8 C9 1.462(18) .
C9 C10 1.420(16) .
N2 C2A 1.134(16) .
C2A C2B 1.537(19) .
N3 C3A 1.29(3) .
C3A C3B 1.42(3) .
N4 C4A 1.19(2) .
C4A C4B 1.41(2) .
N5 C5A 1.11(3) .
C5A C5B 1.51(3) .
N6 C6A 1.156(14) .
C6A C6B 1.415(16) .
Sb1A Sb2A 3.11(4) .
Sb1A Sb3A 3.29(3) .
Sb1A Sb3A 3.29(3) 4_565
Sb2A Sb7A 3.23(3) 4_565
Sb2A Sb7A 3.23(3) .
Sb3A Sb4A 3.10(3) .
Sb3A Sb3A 3.30(4) 4_565
Sb4A Sb6A 3.15(3) .
Sb4A Sb5A 3.17(3) .
Sb5A Sb5A 3.06(4) 4_565
Sb5A Sb6A 3.20(3) .
Sb6A Sb7A 3.09(2) .
Sb7A Sb7A 3.20(3) 4_565
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.080 0.750 0.172 152 35 ' '
2 0.080 0.250 0.828 152 35 ' '
3 0.382 0.655 0.308 11 1 ' '
4 0.382 0.845 0.308 11 1 ' '
5 0.618 0.155 0.692 11 1 ' '
6 0.618 0.345 0.692 11 1 ' '
