#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:36:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180441 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/10/7211015.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_7211015
loop_
_publ_author_name
'Zhang, Muwei'
'Chen, Ying-Pin'
'Zhou, Hong-Cai'
_publ_section_title
;
 Structural design of porous coordination networks from tetrahedral
 building units
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9544
_journal_paper_doi               10.1039/c3ce41105b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'Zn5O2H (C28 H16 O8 Si)2 (C5H9NO)4 (C3H7NO)2'
_chemical_formula_sum            'C82 H84 N6 O24 Si2 Zn5'
_chemical_formula_weight         1920.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.988(2)
_cell_angle_beta                 113.7350(10)
_cell_angle_gamma                100.298(2)
_cell_formula_units_Z            1
_cell_length_a                   13.9350(16)
_cell_length_b                   14.196(3)
_cell_length_c                   14.6708(17)
_cell_measurement_reflns_used    7012
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.3067
_cell_measurement_theta_min      2.2655
_cell_volume                     2368.8(6)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24912
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  0.6888
_exptl_absorpt_correction_T_min  0.6157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocky
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         2.606
_refine_diff_density_min         -1.566
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         9284
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2562
_refine_ls_wR_factor_ref         0.2693
_reflns_number_gt                6544
_reflns_number_total             9284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41105b.txt
_cod_data_source_block           pcn513_alertkiller_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2368.9(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7211015
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.5000 1.0000 0.5000 0.0243(2) Uani 1 2 d S
Zn2 Zn 0.52875(6) 1.20329(6) 0.44345(6) 0.0358(2) Uani 1 1 d .
Zn3 Zn 0.30330(7) 0.99584(5) 0.26420(7) 0.0406(3) Uani 1 1 d .
Si1 Si 0.23617(12) 1.36569(12) 0.88000(12) 0.0244(3) Uani 1 1 d .
O1 O -0.3143(4) 1.2195(4) 0.5134(4) 0.0441(11) Uani 1 1 d .
O2 O -0.3362(3) 1.1227(3) 0.6050(4) 0.0371(10) Uani 1 1 d .
O3 O 0.3123(4) 1.1105(4) 1.2139(4) 0.0510(13) Uani 1 1 d .
O4 O 0.4751(3) 1.2443(3) 1.3211(4) 0.0371(10) Uani 1 1 d .
O5 O 0.2704(3) 1.8642(3) 1.1488(3) 0.0354(10) Uani 1 1 d .
O6 O 0.4477(3) 1.9072(3) 1.1778(4) 0.0384(10) Uani 1 1 d .
O7 O 0.4651(3) 1.2434(3) 0.5395(3) 0.0323(9) Uani 1 1 d .
O8 O 0.4270(3) 1.0951(3) 0.5626(3) 0.0334(9) Uani 1 1 d .
C1 C -0.2775(5) 1.1843(5) 0.5872(5) 0.0348(14) Uani 1 1 d .
C2 C -0.1540(5) 1.2242(5) 0.6572(5) 0.0374(14) Uani 1 1 d .
C3 C -0.0832(5) 1.2505(6) 0.6158(5) 0.0452(17) Uani 1 1 d .
H3A H -0.1143 1.2412 0.5415 0.054 Uiso 1 1 calc R
C4 C 0.0325(5) 1.2902(6) 0.6830(5) 0.0406(16) Uani 1 1 d .
H4A H 0.0792 1.3085 0.6540 0.049 Uiso 1 1 calc R
C5 C 0.0806(4) 1.3036(4) 0.7912(4) 0.0255(11) Uani 1 1 d .
C6 C 0.0088(5) 1.2796(4) 0.8337(5) 0.0307(13) Uani 1 1 d .
H6A H 0.0398 1.2923 0.9089 0.037 Uiso 1 1 calc R
C7 C -0.1051(5) 1.2382(5) 0.7668(5) 0.0317(13) Uani 1 1 d .
H7A H -0.1517 1.2186 0.7954 0.038 Uiso 1 1 calc R
C8 C 0.3839(5) 1.1938(5) 1.2355(5) 0.0319(13) Uani 1 1 d .
C9 C 0.3511(5) 1.2370(5) 1.1497(5) 0.0292(12) Uani 1 1 d .
C10 C 0.4095(5) 1.3402(5) 1.1743(5) 0.0344(13) Uani 1 1 d .
H10A H 0.4733 1.3836 1.2443 0.041 Uiso 1 1 calc R
C11 C 0.3731(5) 1.3782(5) 1.0950(5) 0.0302(13) Uani 1 1 d .
H11A H 0.4109 1.4493 1.1127 0.036 Uiso 1 1 calc R
C12 C 0.2821(5) 1.3150(5) 0.9893(5) 0.0314(13) Uani 1 1 d .
C13 C 0.2272(5) 1.2123(5) 0.9675(5) 0.0346(14) Uani 1 1 d .
H13A H 0.1662 1.1672 0.8962 0.042 Uiso 1 1 calc R
C14 C 0.2590(6) 1.1742(5) 1.0469(5) 0.0415(15) Uani 1 1 d .
H14A H 0.2178 1.1048 1.0310 0.050 Uiso 1 1 calc R
C15 C 0.3518(5) 1.8424(5) 1.1353(5) 0.0312(13) Uani 1 1 d .
C16 C 0.3235(5) 1.7295(5) 1.0656(5) 0.0301(12) Uani 1 1 d .
C17 C 0.4057(5) 1.6933(5) 1.0523(5) 0.0301(13) Uani 1 1 d .
H17A H 0.4785 1.7419 1.0822 0.036 Uiso 1 1 calc R
C18 C 0.3809(5) 1.5850(5) 0.9947(5) 0.0304(13) Uani 1 1 d .
H18A H 0.4383 1.5607 0.9888 0.036 Uiso 1 1 calc R
C19 C 0.2725(5) 1.5117(4) 0.9455(4) 0.0268(12) Uani 1 1 d .
C20 C 0.1909(5) 1.5504(5) 0.9554(5) 0.0338(14) Uani 1 1 d .
H20A H 0.1164 1.5030 0.9207 0.041 Uiso 1 1 calc R
C21 C 0.2163(5) 1.6579(5) 1.0154(5) 0.0338(14) Uani 1 1 d .
H21A H 0.1591 1.6822 1.0219 0.041 Uiso 1 1 calc R
C22 C 0.4293(5) 1.1880(5) 0.5788(5) 0.0303(13) Uani 1 1 d .
C23 C 0.3828(5) 1.2350(5) 0.6510(5) 0.0291(12) Uani 1 1 d .
C24 C 0.3934(5) 1.3414(4) 0.6860(5) 0.0296(12) Uani 1 1 d .
H24A H 0.4291 1.3853 0.6631 0.036 Uiso 1 1 calc R
C25 C 0.3512(5) 1.3832(5) 0.7550(5) 0.0309(13) Uani 1 1 d .
H25A H 0.3579 1.4555 0.7779 0.037 Uiso 1 1 calc R
C26 C 0.2995(4) 1.3207(4) 0.7909(5) 0.0266(12) Uani 1 1 d .
C27 C 0.2899(5) 1.2135(5) 0.7535(5) 0.0348(14) Uani 1 1 d .
H27A H 0.2546 1.1689 0.7761 0.042 Uiso 1 1 calc R
C28 C 0.3305(5) 1.1724(5) 0.6853(5) 0.0344(14) Uani 1 1 d .
H28A H 0.3226 1.0998 0.6612 0.041 Uiso 1 1 calc R
O1S O 0.4642(3) 1.0449(3) 0.3744(3) 0.0309(9) Uani 1 1 d .
O41S O 0.2048(5) 1.0199(6) 0.3236(6) 0.0747(19) Uani 1 1 d .
O51S O -0.0206(8) 1.3599(8) 0.4723(10) 0.162(2) Uani 1 1 d D
N41S N 0.1129(6) 1.0977(7) 0.3951(6) 0.076(2) Uani 1 1 d .
C41S C 0.1856(8) 1.0958(8) 0.3541(7) 0.069(2) Uani 1 1 d .
H41A H 0.2207 1.1576 0.3508 0.082 Uiso 1 1 calc R
C42S C 0.1013(10) 1.1982(8) 0.4305(9) 0.087(3) Uani 1 1 d .
H42A H 0.1454 1.2462 0.4145 0.131 Uiso 1 1 calc R
H42B H 0.1281 1.2271 0.5097 0.131 Uiso 1 1 calc R
H42C H 0.0224 1.1905 0.3915 0.131 Uiso 1 1 calc R
C43S C 0.0523(10) 1.0173(11) 0.4172(17) 0.162(8) Uani 1 1 d .
H43A H 0.0027 1.0439 0.4418 0.243 Uiso 1 1 calc R
H43B H 0.1066 1.0035 0.4745 0.243 Uiso 1 1 calc R
H43C H 0.0080 0.9517 0.3498 0.243 Uiso 1 1 calc R
N51S N -0.1325(6) 1.3942(6) 0.3407(8) 0.162(2) Uani 1 1 d D
C53S C -0.2505(8) 1.4543(9) 0.3913(10) 0.162(2) Uani 1 1 d D
H53A H -0.2424 1.5299 0.4205 0.194 Uiso 1 1 calc R
H53B H -0.3291 1.4108 0.3618 0.194 Uiso 1 1 calc R
C51S C -0.0983(7) 1.3909(6) 0.4379(8) 0.162(2) Uani 1 1 d D
C52S C -0.1726(10) 1.4300(9) 0.4792(8) 0.162(2) Uani 1 1 d D
H52A H -0.2148 1.3750 0.4908 0.194 Uiso 1 1 calc R
H52B H -0.1281 1.4941 0.5495 0.194 Uiso 1 1 calc R
C54S C -0.2171(8) 1.4281(8) 0.3039(8) 0.162(2) Uani 1 1 d D
H54A H -0.2803 1.3725 0.2336 0.194 Uiso 1 1 calc R
H54B H -0.1935 1.4915 0.2923 0.194 Uiso 1 1 calc R
C55S C -0.0825(11) 1.3628(10) 0.2719(10) 0.162(2) Uani 1 1 d D
H55A H -0.1211 1.3715 0.2042 0.243 Uiso 1 1 calc R
H55B H -0.0891 1.2886 0.2535 0.243 Uiso 1 1 calc R
H55C H -0.0033 1.4070 0.3115 0.243 Uiso 1 1 calc R
C61S C -0.3330(7) 1.1049(5) 0.1693(9) 0.190(3) Uani 1 1 d D
N61S N -0.2600(7) 1.0863(6) 0.1356(8) 0.190(3) Uani 1 1 d D
C62S C -0.2942(10) 1.0929(9) 0.2749(9) 0.190(3) Uani 1 1 d D
H62A H -0.3521 1.0359 0.2689 0.228 Uiso 1 1 calc R
H62B H -0.2770 1.1595 0.3361 0.228 Uiso 1 1 calc R
C63S C -0.1909(10) 1.0655(10) 0.2933(10) 0.190(3) Uani 1 1 d D
H63A H -0.2006 0.9957 0.2959 0.228 Uiso 1 1 calc R
H63B H -0.1254 1.1193 0.3630 0.228 Uiso 1 1 calc R
C64S C -0.1758(8) 1.0632(8) 0.1971(10) 0.190(3) Uani 1 1 d D
H64A H -0.1031 1.1159 0.2221 0.228 Uiso 1 1 calc R
H64B H -0.1783 0.9924 0.1550 0.228 Uiso 1 1 calc R
C65S C -0.2671(12) 1.0900(11) 0.0355(10) 0.190(3) Uani 1 1 d D
H65A H -0.3327 1.1078 -0.0014 0.285 Uiso 1 1 calc R
H65B H -0.2742 1.0208 -0.0133 0.285 Uiso 1 1 calc R
H65C H -0.1994 1.1437 0.0535 0.285 Uiso 1 1 calc R
O61S O -0.4165(11) 1.1276(8) 0.1202(11) 0.190(3) Uani 1 1 d D
H1S H 0.481(5) 1.013(5) 0.317(6) 0.037(18) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
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
O1S Zn1 O1S 179.999(1) . 2_676
O1S Zn1 O8 91.00(16) . .
O1S Zn1 O8 89.00(16) 2_676 .
O1S Zn1 O8 89.00(16) . 2_676
O1S Zn1 O8 91.00(16) 2_676 2_676
O8 Zn1 O8 179.999(1) . 2_676
O1S Zn1 O2 93.64(17) . 1_655
O1S Zn1 O2 86.36(17) 2_676 1_655
O8 Zn1 O2 91.79(17) . 1_655
O8 Zn1 O2 88.21(17) 2_676 1_655
O1S Zn1 O2 86.36(17) . 2_576
O1S Zn1 O2 93.64(17) 2_676 2_576
O8 Zn1 O2 88.21(17) . 2_576
O8 Zn1 O2 91.79(17) 2_676 2_576
O2 Zn1 O2 180.000(1) 1_655 2_576
O1 Zn2 O7 116.86(18) 1_655 .
O1 Zn2 O4 116.71(19) 1_655 1_554
O7 Zn2 O4 113.50(18) . 1_554
O1 Zn2 O1S 98.26(19) 1_655 .
O7 Zn2 O1S 102.89(17) . .
O4 Zn2 O1S 105.40(18) 1_554 .
O5 Zn3 O41S 122.9(3) 1_544 .
O5 Zn3 O1S 107.33(18) 1_544 .
O41S Zn3 O1S 115.5(2) . .
O5 Zn3 O3 109.9(2) 1_544 1_554
O41S Zn3 O3 100.2(3) . 1_554
O1S Zn3 O3 97.49(18) . 1_554
C19 Si1 C5 108.3(2) . .
C19 Si1 C26 114.5(3) . .
C5 Si1 C26 107.3(2) . .
C19 Si1 C12 109.7(3) . .
C5 Si1 C12 108.8(3) . .
C26 Si1 C12 108.0(3) . .
C1 O1 Zn2 118.9(4) . 1_455
C1 O2 Zn1 132.6(4) . 1_455
C8 O3 Zn3 139.0(4) . 1_556
C8 O4 Zn2 123.9(4) . 1_556
C15 O5 Zn3 118.9(4) . 1_566
C22 O7 Zn2 126.8(4) . .
C22 O8 Zn1 134.8(4) . .
O2 C1 O1 125.9(6) . .
O2 C1 C2 118.8(6) . .
O1 C1 C2 115.3(6) . .
C7 C2 C3 118.2(6) . .
C7 C2 C1 120.9(5) . .
C3 C2 C1 120.9(6) . .
C4 C3 C2 120.4(6) . .
C4 C3 H3A 119.8 . .
C2 C3 H3A 119.8 . .
C5 C4 C3 121.2(6) . .
C5 C4 H4A 119.4 . .
C3 C4 H4A 119.4 . .
C4 C5 C6 118.2(5) . .
C4 C5 Si1 119.2(4) . .
C6 C5 Si1 122.3(4) . .
C7 C6 C5 120.4(5) . .
C7 C6 H6A 119.8 . .
C5 C6 H6A 119.8 . .
C6 C7 C2 121.4(6) . .
C6 C7 H7A 119.3 . .
C2 C7 H7A 119.3 . .
O4 C8 O3 126.1(6) . .
O4 C8 C9 118.3(5) . .
O3 C8 C9 115.6(5) . .
C14 C9 C10 120.0(6) . .
C14 C9 C8 119.1(6) . .
C10 C9 C8 120.9(5) . .
C11 C10 C9 118.9(6) . .
C11 C10 H10A 120.6 . .
C9 C10 H10A 120.6 . .
C10 C11 C12 122.1(6) . .
C10 C11 H11A 119.0 . .
C12 C11 H11A 119.0 . .
C13 C12 C11 117.3(6) . .
C13 C12 Si1 120.8(5) . .
C11 C12 Si1 121.9(5) . .
C14 C13 C12 121.6(6) . .
C14 C13 H13A 119.2 . .
C12 C13 H13A 119.2 . .
C13 C14 C9 120.0(6) . .
C13 C14 H14A 120.0 . .
C9 C14 H14A 120.0 . .
O6 C15 O5 125.1(6) . .
O6 C15 C16 120.6(5) . .
O5 C15 C16 114.3(5) . .
C21 C16 C17 118.8(5) . .
C21 C16 C15 120.8(5) . .
C17 C16 C15 120.3(5) . .
C16 C17 C18 120.0(5) . .
C16 C17 H17A 120.0 . .
C18 C17 H17A 120.0 . .
C17 C18 C19 121.3(5) . .
C17 C18 H18A 119.4 . .
C19 C18 H18A 119.4 . .
C20 C19 C18 117.6(5) . .
C20 C19 Si1 118.3(4) . .
C18 C19 Si1 123.8(4) . .
C19 C20 C21 121.1(5) . .
C19 C20 H20A 119.4 . .
C21 C20 H20A 119.4 . .
C16 C21 C20 121.1(5) . .
C16 C21 H21A 119.5 . .
C20 C21 H21A 119.5 . .
O7 C22 O8 126.2(5) . .
O7 C22 C23 117.8(5) . .
O8 C22 C23 116.0(5) . .
C28 C23 C24 119.3(5) . .
C28 C23 C22 119.5(5) . .
C24 C23 C22 121.2(5) . .
C23 C24 C25 119.7(6) . .
C23 C24 H24A 120.1 . .
C25 C24 H24A 120.1 . .
C26 C25 C24 121.3(5) . .
C26 C25 H25A 119.4 . .
C24 C25 H25A 119.4 . .
C25 C26 C27 117.4(5) . .
C25 C26 Si1 125.6(4) . .
C27 C26 Si1 117.0(4) . .
C28 C27 C26 121.3(6) . .
C28 C27 H27A 119.3 . .
C26 C27 H27A 119.3 . .
C27 C28 C23 120.9(6) . .
C27 C28 H28A 119.5 . .
C23 C28 H28A 119.5 . .
Zn3 O1S Zn2 110.02(18) . .
Zn3 O1S Zn1 116.1(2) . .
Zn2 O1S Zn1 106.57(19) . .
Zn3 O1S H1S 90(4) . .
Zn2 O1S H1S 113(4) . .
Zn1 O1S H1S 120(4) . .
C41S O41S Zn3 129.3(8) . .
C41S N41S C42S 112.8(9) . .
C41S N41S C43S 131.8(9) . .
C42S N41S C43S 115.2(9) . .
O41S C41S N41S 120.7(9) . .
O41S C41S H41A 119.7 . .
N41S C41S H41A 119.7 . .
N41S C42S H42A 109.5 . .
N41S C42S H42B 109.5 . .
H42A C42S H42B 109.5 . .
N41S C42S H42C 109.5 . .
H42A C42S H42C 109.5 . .
H42B C42S H42C 109.5 . .
N41S C43S H43A 109.5 . .
N41S C43S H43B 109.5 . .
H43A C43S H43B 109.5 . .
N41S C43S H43C 109.5 . .
H43A C43S H43C 109.5 . .
H43B C43S H43C 109.5 . .
C54S N51S C51S 118.6(5) . .
C54S N51S C55S 117.8(6) . .
C51S N51S C55S 123.6(3) . .
C52S C53S C54S 105.23(18) . .
C52S C53S H53A 110.7 . .
C54S C53S H53A 110.7 . .
C52S C53S H53B 110.7 . .
C54S C53S H53B 110.7 . .
H53A C53S H53B 108.8 . .
O51S C51S N51S 118.9(10) . .
O51S C51S C52S 135.5(10) . .
N51S C51S C52S 105.5(4) . .
C53S C52S C51S 105.19(18) . .
C53S C52S H52A 110.7 . .
C51S C52S H52A 110.7 . .
C53S C52S H52B 110.7 . .
C51S C52S H52B 110.7 . .
H52A C52S H52B 108.8 . .
N51S C54S C53S 105.5(4) . .
N51S C54S H54A 110.6 . .
C53S C54S H54A 110.6 . .
N51S C54S H54B 110.6 . .
C53S C54S H54B 110.6 . .
H54A C54S H54B 108.8 . .
N51S C55S H55A 109.5 . .
N51S C55S H55B 109.5 . .
H55A C55S H55B 109.5 . .
N51S C55S H55C 109.5 . .
H55A C55S H55C 109.5 . .
H55B C55S H55C 109.5 . .
O61S C61S N61S 125.6(11) . .
O61S C61S C62S 128.6(11) . .
N61S C61S C62S 105.7(4) . .
C61S N61S C64S 118.3(5) . .
C61S N61S C65S 123.6(3) . .
C64S N61S C65S 118.1(6) . .
C61S C62S C63S 105.18(19) . .
C61S C62S H62A 110.7 . .
C63S C62S H62A 110.7 . .
C61S C62S H62B 110.7 . .
C63S C62S H62B 110.7 . .
H62A C62S H62B 108.8 . .
C62S C63S C64S 105.12(18) . .
C62S C63S H63A 110.7 . .
C64S C63S H63A 110.7 . .
C62S C63S H63B 110.7 . .
C64S C63S H63B 110.7 . .
H63A C63S H63B 108.8 . .
N61S C64S C63S 105.7(4) . .
N61S C64S H64A 110.6 . .
C63S C64S H64A 110.6 . .
N61S C64S H64B 110.6 . .
C63S C64S H64B 110.6 . .
H64A C64S H64B 108.7 . .
N61S C65S H65A 109.5 . .
N61S C65S H65B 109.5 . .
H65A C65S H65B 109.5 . .
N61S C65S H65C 109.5 . .
H65A C65S H65C 109.5 . .
H65B C65S H65C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1S 2.037(4) .
Zn1 O1S 2.037(4) 2_676
Zn1 O8 2.044(4) .
Zn1 O8 2.044(4) 2_676
Zn1 O2 2.170(4) 1_655
Zn1 O2 2.170(4) 2_576
Zn2 O1 1.939(4) 1_655
Zn2 O7 1.946(4) .
Zn2 O4 1.960(4) 1_554
Zn2 O1S 2.007(4) .
Zn3 O5 1.919(4) 1_544
Zn3 O41S 1.925(5) .
Zn3 O1S 1.989(4) .
Zn3 O3 1.988(5) 1_554
Si1 C19 1.865(6) .
Si1 C5 1.873(5) .
Si1 C26 1.874(6) .
Si1 C12 1.884(6) .
O1 C1 1.289(8) .
O1 Zn2 1.939(4) 1_455
O2 C1 1.248(7) .
O2 Zn1 2.170(4) 1_455
O3 C8 1.260(7) .
O3 Zn3 1.988(5) 1_556
O4 C8 1.241(7) .
O4 Zn2 1.960(4) 1_556
O5 C15 1.300(7) .
O5 Zn3 1.919(4) 1_566
O6 C15 1.247(7) .
O7 C22 1.254(7) .
O8 C22 1.258(7) .
C1 C2 1.486(9) .
C2 C7 1.400(9) .
C2 C3 1.406(9) .
C3 C4 1.393(9) .
C3 H3A 0.9500 .
C4 C5 1.385(8) .
C4 H4A 0.9500 .
C5 C6 1.420(8) .
C6 C7 1.373(8) .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 C9 1.511(8) .
C9 C14 1.385(9) .
C9 C10 1.397(9) .
C10 C11 1.383(8) .
C10 H10A 0.9500 .
C11 C12 1.403(8) .
C11 H11A 0.9500 .
C12 C13 1.389(9) .
C13 C14 1.381(9) .
C13 H13A 0.9500 .
C14 H14A 0.9500 .
C15 C16 1.485(8) .
C16 C21 1.384(8) .
C16 C17 1.394(8) .
C17 C18 1.403(8) .
C17 H17A 0.9500 .
C18 C19 1.407(8) .
C18 H18A 0.9500 .
C19 C20 1.388(8) .
C20 C21 1.399(8) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
C22 C23 1.502(8) .
C23 C28 1.384(9) .
C23 C24 1.395(8) .
C24 C25 1.397(8) .
C24 H24A 0.9500 .
C25 C26 1.396(8) .
C25 H25A 0.9500 .
C26 C27 1.409(8) .
C27 C28 1.369(8) .
C27 H27A 0.9500 .
C28 H28A 0.9500 .
O1S H1S 0.96(7) .
O41S C41S 1.156(10) .
O51S C51S 1.221(12) .
N41S C41S 1.371(12) .
N41S C42S 1.422(12) .
N41S C43S 1.492(14) .
C41S H41A 0.9500 .
C42S H42A 0.9800 .
C42S H42B 0.9800 .
C42S H42C 0.9800 .
C43S H43A 0.9800 .
C43S H43B 0.9800 .
C43S H43C 0.9800 .
N51S C54S 1.328(2) .
N51S C51S 1.329(2) .
N51S C55S 1.450(2) .
C53S C52S 1.498(2) .
C53S C54S 1.499(2) .
C53S H53A 0.9900 .
C53S H53B 0.9900 .
C51S C52S 1.499(2) .
C52S H52A 0.9900 .
C52S H52B 0.9900 .
C54S H54A 0.9900 .
C54S H54B 0.9900 .
C55S H55A 0.9800 .
C55S H55B 0.9800 .
C55S H55C 0.9800 .
C61S O61S 1.257(14) .
C61S N61S 1.329(2) .
C61S C62S 1.498(2) .
N61S C64S 1.330(2) .
N61S C65S 1.450(2) .
C62S C63S 1.499(2) .
C62S H62A 0.9900 .
C62S H62B 0.9900 .
C63S C64S 1.500(2) .
C63S H63A 0.9900 .
C63S H63B 0.9900 .
C64S H64A 0.9900 .
C64S H64B 0.9900 .
C65S H65A 0.9800 .
C65S H65B 0.9800 .
C65S H65C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O1 Zn2 O7 C22 -83.0(5) 1_655
O4 Zn2 O7 C22 136.7(5) 1_554
O1S Zn2 O7 C22 23.3(5) .
O1S Zn1 O8 C22 -44.0(5) .
O1S Zn1 O8 C22 136.0(5) 2_676
O8 Zn1 O8 C22 -113(67) 2_676
O2 Zn1 O8 C22 49.6(5) 1_655
O2 Zn1 O8 C22 -130.4(5) 2_576
Zn1 O2 C1 O1 28.7(9) 1_455
Zn1 O2 C1 C2 -152.6(4) 1_455
Zn2 O1 C1 O2 14.4(8) 1_455
Zn2 O1 C1 C2 -164.3(4) 1_455
O2 C1 C2 C7 -30.6(9) .
O1 C1 C2 C7 148.2(6) .
O2 C1 C2 C3 150.4(6) .
O1 C1 C2 C3 -30.8(9) .
C7 C2 C3 C4 -0.5(11) .
C1 C2 C3 C4 178.5(7) .
C2 C3 C4 C5 0.8(11) .
C3 C4 C5 C6 -2.4(10) .
C3 C4 C5 Si1 -175.9(6) .
C19 Si1 C5 C4 88.4(5) .
C26 Si1 C5 C4 -35.7(6) .
C12 Si1 C5 C4 -152.3(5) .
C19 Si1 C5 C6 -84.8(5) .
C26 Si1 C5 C6 151.1(5) .
C12 Si1 C5 C6 34.4(6) .
C4 C5 C6 C7 3.9(9) .
Si1 C5 C6 C7 177.2(4) .
C5 C6 C7 C2 -3.8(9) .
C3 C2 C7 C6 2.1(10) .
C1 C2 C7 C6 -176.9(6) .
Zn2 O4 C8 O3 0.5(9) 1_556
Zn2 O4 C8 C9 177.5(4) 1_556
Zn3 O3 C8 O4 -18.7(12) 1_556
Zn3 O3 C8 C9 164.2(5) 1_556
O4 C8 C9 C14 169.6(6) .
O3 C8 C9 C14 -13.0(8) .
O4 C8 C9 C10 -12.8(9) .
O3 C8 C9 C10 164.5(6) .
C14 C9 C10 C11 0.8(9) .
C8 C9 C10 C11 -176.8(5) .
C9 C10 C11 C12 -2.7(9) .
C10 C11 C12 C13 1.7(9) .
C10 C11 C12 Si1 -177.7(5) .
C19 Si1 C12 C13 152.3(5) .
C5 Si1 C12 C13 34.0(6) .
C26 Si1 C12 C13 -82.2(5) .
C19 Si1 C12 C11 -28.3(5) .
C5 Si1 C12 C11 -146.6(5) .
C26 Si1 C12 C11 97.2(5) .
C11 C12 C13 C14 1.2(9) .
Si1 C12 C13 C14 -179.3(5) .
C12 C13 C14 C9 -3.1(10) .
C10 C9 C14 C13 2.1(10) .
C8 C9 C14 C13 179.7(6) .
Zn3 O5 C15 O6 -13.7(8) 1_566
Zn3 O5 C15 C16 164.5(4) 1_566
O6 C15 C16 C21 -177.9(6) .
O5 C15 C16 C21 3.8(8) .
O6 C15 C16 C17 4.0(9) .
O5 C15 C16 C17 -174.3(5) .
C21 C16 C17 C18 -4.0(9) .
C15 C16 C17 C18 174.1(5) .
C16 C17 C18 C19 2.8(9) .
C17 C18 C19 C20 0.4(8) .
C17 C18 C19 Si1 -173.6(4) .
C5 Si1 C19 C20 22.7(5) .
C26 Si1 C19 C20 142.4(5) .
C12 Si1 C19 C20 -96.0(5) .
C5 Si1 C19 C18 -163.4(5) .
C26 Si1 C19 C18 -43.7(6) .
C12 Si1 C19 C18 77.9(5) .
C18 C19 C20 C21 -2.2(9) .
Si1 C19 C20 C21 172.1(5) .
C17 C16 C21 C20 2.2(9) .
C15 C16 C21 C20 -175.9(6) .
C19 C20 C21 C16 1.0(10) .
Zn2 O7 C22 O8 -0.6(8) .
Zn2 O7 C22 C23 -179.6(4) .
Zn1 O8 C22 O7 14.4(9) .
Zn1 O8 C22 C23 -166.5(4) .
O7 C22 C23 C28 172.4(5) .
O8 C22 C23 C28 -6.8(8) .
O7 C22 C23 C24 -9.0(8) .
O8 C22 C23 C24 171.9(5) .
C28 C23 C24 C25 0.0(9) .
C22 C23 C24 C25 -178.7(5) .
C23 C24 C25 C26 0.7(9) .
C24 C25 C26 C27 -1.0(8) .
C24 C25 C26 Si1 -178.2(4) .
C19 Si1 C26 C25 -12.5(6) .
C5 Si1 C26 C25 107.7(5) .
C12 Si1 C26 C25 -135.1(5) .
C19 Si1 C26 C27 170.1(4) .
C5 Si1 C26 C27 -69.6(5) .
C12 Si1 C26 C27 47.6(5) .
C25 C26 C27 C28 0.5(9) .
Si1 C26 C27 C28 178.0(5) .
C26 C27 C28 C23 0.2(9) .
C24 C23 C28 C27 -0.4(9) .
C22 C23 C28 C27 178.2(5) .
O5 Zn3 O1S Zn2 146.8(2) 1_544
O41S Zn3 O1S Zn2 -72.0(3) .
O3 Zn3 O1S Zn2 33.2(2) 1_554
O5 Zn3 O1S Zn1 -92.1(2) 1_544
O41S Zn3 O1S Zn1 49.1(3) .
O3 Zn3 O1S Zn1 154.3(2) 1_554
O1 Zn2 O1S Zn3 -166.4(2) 1_655
O7 Zn2 O1S Zn3 73.5(2) .
O4 Zn2 O1S Zn3 -45.7(2) 1_554
O1 Zn2 O1S Zn1 66.9(2) 1_655
O7 Zn2 O1S Zn1 -53.2(2) .
O4 Zn2 O1S Zn1 -172.35(17) 1_554
O1S Zn1 O1S Zn3 134(27) 2_676
O8 Zn1 O1S Zn3 -68.5(2) .
O8 Zn1 O1S Zn3 111.5(2) 2_676
O2 Zn1 O1S Zn3 -160.3(2) 1_655
O2 Zn1 O1S Zn3 19.7(2) 2_576
O1S Zn1 O1S Zn2 -103(27) 2_676
O8 Zn1 O1S Zn2 54.45(19) .
O8 Zn1 O1S Zn2 -125.55(19) 2_676
O2 Zn1 O1S Zn2 -37.40(19) 1_655
O2 Zn1 O1S Zn2 142.60(19) 2_576
O5 Zn3 O41S C41S -144.0(8) 1_544
O1S Zn3 O41S C41S 81.4(8) .
O3 Zn3 O41S C41S -22.1(9) 1_554
Zn3 O41S C41S N41S -179.4(6) .
C42S N41S C41S O41S 178.9(9) .
C43S N41S C41S O41S 4.7(17) .
C54S N51S C51S O51S 180.00(4) .
C55S N51S C51S O51S 0.00(4) .
C54S N51S C51S C52S 0.00(5) .
C55S N51S C51S C52S 180.00(4) .
C54S C53S C52S C51S -0.1(13) .
O51S C51S C52S C53S 180.00(3) .
N51S C51S C52S C53S 0.00(5) .
C51S N51S C54S C53S -0.01(6) .
C55S N51S C54S C53S 180.00(5) .
C52S C53S C54S N51S 0.1(13) .
O61S C61S N61S C64S 180.00(4) .
C62S C61S N61S C64S 0.00(5) .
O61S C61S N61S C65S 0.1(18) .
C62S C61S N61S C65S -179.9(11) .
O61S C61S C62S C63S 180.00(3) .
N61S C61S C62S C63S -0.01(6) .
C61S C62S C63S C64S 0.01(7) .
C61S N61S C64S C63S 0.00(6) .
C65S N61S C64S C63S 179.9(11) .
C62S C63S C64S N61S -0.01(7) .
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
1 0.000 -0.009 -0.004 3708.2 1027.6
