#------------------------------------------------------------------------------
#$Date: 2017-11-07 04:25:45 +0200 (Tue, 07 Nov 2017) $
#$Revision: 202870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/08/7120851.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_7120851
loop_
_publ_author_name
'Delmas, Luke C.'
'Horton, Peter N.'
'White, Andrew J. P.'
'Coles, Simon J.'
'Lickiss, Paul D.'
'Davies, Robert P.'
_publ_section_title
;
 Siloxane-based linkers in the construction of hydrogen bonded assemblies
 and porous 3D MOFs
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C7CC06022J
_journal_year                    2017
_chemical_formula_moiety         'C24 H23 N O10 Si Zn2, 3(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C33 H48 N4 O15 Si Zn2'
_chemical_formula_weight         899.58
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-08-01 deposited with the CCDC.
2017-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                112.029(5)
_cell_angle_beta                 93.340(4)
_cell_angle_gamma                105.787(3)
_cell_formula_units_Z            2
_cell_length_a                   12.2548(9)
_cell_length_b                   12.8569(9)
_cell_length_c                   14.9698(10)
_cell_measurement_reflns_used    37337
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     2069.7(3)
_computing_cell_refinement
;
Rigaku CrystalClear-SM Expert 3.1 b27
;
_computing_data_collection
;
Rigaku CrystalClear-SM Expert 3.1 b27
;
_computing_data_reduction
;
Rigaku CrystalClear-SM Expert 3.1 b27
;
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle κ goniometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40557
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         2.985
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Rigaku CrystalClear-SM Expert 3.1 b27
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       Blade
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.620
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         9473
_refine_ls_number_restraints     962
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1109P)²+4.3015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.1826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8338
_reflns_number_total             9473
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc06022j2.cif
_cod_data_source_block           IMP19
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7120851
_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.
;
_shelx_estimated_absorpt_t_min   0.736
_shelx_estimated_absorpt_t_max   0.951
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_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 0.03141(3) 1.41483(4) 0.90622(3) 0.02872(13) Uani 1 1 d . U . . .
Zn2 Zn 0.25179(3) 0.55322(3) 0.07310(2) 0.02263(12) Uani 1 1 d . U . . .
C11 C 0.4008(3) 1.0711(3) 0.7693(2) 0.0265(6) Uani 1 1 d . U . . .
C12 C 0.4676(3) 1.1745(3) 0.8494(2) 0.0258(6) Uani 1 1 d . U . . .
H12 H 0.5466 1.1856 0.8686 0.031 Uiso 1 1 calc R U . . .
C13 C 0.4201(3) 1.2608(3) 0.9011(2) 0.0265(6) Uani 1 1 d . U . . .
H13 H 0.4660 1.3294 0.9561 0.032 Uiso 1 1 calc R U . . .
C14 C 0.3049(3) 1.2466(3) 0.8721(2) 0.0266(6) Uani 1 1 d . U . . .
C15 C 0.2373(3) 1.1458(3) 0.7918(3) 0.0329(7) Uani 1 1 d . U . . .
H15 H 0.1592 1.1367 0.7713 0.039 Uiso 1 1 calc R U . . .
C16 C 0.2847(3) 1.0589(3) 0.7420(3) 0.0324(7) Uani 1 1 d . U . . .
H16 H 0.2377 0.9895 0.6883 0.039 Uiso 1 1 calc R U . . .
C17 C 0.2517(3) 1.3392(3) 0.9261(2) 0.0277(6) Uani 1 1 d . U . . .
C21 C 0.4118(3) 0.8800(3) 0.5743(2) 0.0284(7) Uani 1 1 d . U . . .
C22 C 0.3677(3) 0.9383(3) 0.5267(2) 0.0316(7) Uani 1 1 d . U . . .
H22 H 0.3595 1.0130 0.5643 0.038 Uiso 1 1 calc R U . . .
C23 C 0.3353(3) 0.8896(3) 0.4256(2) 0.0312(7) Uani 1 1 d . U . . .
H23 H 0.3038 0.9304 0.3950 0.037 Uiso 1 1 calc R U . . .
C24 C 0.3486(3) 0.7822(3) 0.3689(2) 0.0262(6) Uani 1 1 d . U . . .
C25 C 0.3935(4) 0.7222(3) 0.4145(3) 0.0352(8) Uani 1 1 d . U . . .
H25 H 0.4030 0.6484 0.3763 0.042 Uiso 1 1 calc R U . . .
C26 C 0.4247(4) 0.7710(3) 0.5163(3) 0.0370(8) Uani 1 1 d . U . . .
H26 H 0.4552 0.7297 0.5469 0.044 Uiso 1 1 calc R U . . .
C27 C 0.3126(3) 0.7297(3) 0.2597(2) 0.0251(6) Uani 1 1 d . U . . .
C31 C 0.3953(3) 0.8360(3) 0.7625(2) 0.0297(7) Uani 1 1 d . U . . .
C32 C 0.2932(4) 0.7425(4) 0.7194(3) 0.0402(9) Uani 1 1 d . U . . .
H32 H 0.2573 0.7246 0.6551 0.048 Uiso 1 1 calc R U . . .
C33 C 0.2425(4) 0.6748(4) 0.7689(3) 0.0380(8) Uani 1 1 d . U . . .
H33 H 0.1732 0.6107 0.7379 0.046 Uiso 1 1 calc R U . . .
C34 C 0.2928(3) 0.7004(3) 0.8632(2) 0.0288(7) Uani 1 1 d . U . . .
C35 C 0.3958(4) 0.7908(4) 0.9059(3) 0.0425(9) Uani 1 1 d . U . . .
H35 H 0.4328 0.8065 0.9692 0.051 Uiso 1 1 calc R U . . .
C36 C 0.4457(4) 0.8588(4) 0.8570(3) 0.0428(9) Uani 1 1 d . U . . .
H36 H 0.5156 0.9221 0.8882 0.051 Uiso 1 1 calc R U . . .
C37 C 0.2381(3) 0.6269(3) 0.9164(2) 0.0267(6) Uani 1 1 d . U . . .
O1 O 0.5980(2) 0.9865(2) 0.74320(18) 0.0312(5) Uani 1 1 d . U . . .
H1 H 0.6279 1.0544 0.7449 0.047 Uiso 1 1 calc R U . . .
O11 O 0.1561(2) 1.3311(3) 0.8859(2) 0.0421(7) Uani 1 1 d . U . . .
O12 O 0.3080(2) 1.4181(2) 1.00864(17) 0.0301(5) Uani 1 1 d . U . . .
O21 O 0.3182(2) 0.6264(2) 0.21298(17) 0.0278(5) Uani 1 1 d . U . . .
O22 O 0.2793(2) 0.7890(2) 0.22034(17) 0.0273(5) Uani 1 1 d . U . . .
O31 O 0.1405(2) 0.5537(3) 0.8794(2) 0.0392(6) Uani 1 1 d . U . . .
O32 O 0.2983(2) 0.6462(2) 0.99710(17) 0.0308(5) Uani 1 1 d . U . . .
Si1 Si 0.45788(8) 0.94569(8) 0.71048(6) 0.0263(2) Uani 1 1 d . U . . .
O41 O -0.0847(2) 1.2629(2) 0.9116(2) 0.0360(6) Uani 1 1 d . U . . .
H41A H -0.0574 1.2011 0.8911 0.054 Uiso 1 1 d R U . . .
H41B H -0.1532 1.2410 0.8730 0.054 Uiso 1 1 d R U . . .
O42 O 0.0851(2) 0.4937(2) 0.05975(17) 0.0278(5) Uani 1 1 d . U . . .
H42 H 0.0659 0.4301 0.0848 0.033 Uiso 1 1 calc R U . . .
C51 C -0.0276(16) 1.2303(13) 0.6968(9) 0.055(3) Uiso 0.308(3) 1 d D U P A 1
H51 H -0.0192 1.1765 0.7241 0.066 Uiso 0.308(3) 1 calc R U P A 1
C52 C -0.0841(16) 1.0747(17) 0.5364(17) 0.154(10) Uiso 0.308(3) 1 d D U P A 1
H52A H -0.0799 1.0255 0.5724 0.231 Uiso 0.308(3) 1 calc R U P A 1
H52B H -0.0405 1.0567 0.4828 0.231 Uiso 0.308(3) 1 calc R U P A 1
H52C H -0.1649 1.0581 0.5095 0.231 Uiso 0.308(3) 1 calc R U P A 1
C53 C -0.065(3) 1.267(2) 0.5530(18) 0.131(7) Uiso 0.308(3) 1 d D U P A 1
H53A H -0.0871 1.2216 0.4819 0.196 Uiso 0.308(3) 1 calc R U P A 1
H53B H 0.0039 1.3351 0.5674 0.196 Uiso 0.308(3) 1 calc R U P A 1
H53C H -0.1279 1.2938 0.5793 0.196 Uiso 0.308(3) 1 calc R U P A 1
N51 N -0.0385(18) 1.1909(15) 0.5983(10) 0.092(4) Uiso 0.308(3) 1 d D U P A 1
O51 O -0.0274(12) 1.3263(12) 0.7540(8) 0.027(2) Uiso 0.308(3) 1 d D U P A 1
C54 C -0.044(2) 1.3695(19) 0.6869(12) 0.076(3) Uiso 0.261(3) 1 d D U P A 2
H54 H -0.0621 1.4406 0.7185 0.091 Uiso 0.261(3) 1 calc R U P A 2
C55 C -0.031(4) 1.239(3) 0.5262(19) 0.138(8) Uiso 0.261(3) 1 d D U P A 2
H55A H -0.0482 1.2312 0.4589 0.207 Uiso 0.261(3) 1 calc R U P A 2
H55B H -0.0782 1.1670 0.5318 0.207 Uiso 0.261(3) 1 calc R U P A 2
H55C H 0.0507 1.2486 0.5429 0.207 Uiso 0.261(3) 1 calc R U P A 2
C56 C -0.094(3) 1.4003(19) 0.542(2) 0.148(11) Uiso 0.261(3) 1 d D U P A 2
H56A H -0.0405 1.4178 0.4995 0.221 Uiso 0.261(3) 1 calc R U P A 2
H56B H -0.0976 1.4745 0.5916 0.221 Uiso 0.261(3) 1 calc R U P A 2
H56C H -0.1712 1.3536 0.5021 0.221 Uiso 0.261(3) 1 calc R U P A 2
N54 N -0.056(2) 1.334(2) 0.5887(12) 0.098(5) Uiso 0.261(3) 1 d D U P A 2
O54 O -0.0161(17) 1.3300(19) 0.7432(12) 0.039(3) Uiso 0.261(3) 1 d D U P A 2
C57 C -0.0222(12) 1.2714(10) 0.7006(8) 0.055(2) Uiso 0.431(3) 1 d D U P A 3
H57 H -0.0178 1.2133 0.7241 0.066 Uiso 0.431(3) 1 calc R U P A 3
C58 C -0.016(2) 1.1370(15) 0.5422(14) 0.135(7) Uiso 0.431(3) 1 d D U P A 3
H58A H -0.0498 1.0784 0.5683 0.202 Uiso 0.431(3) 1 calc R U P A 3
H58B H 0.0643 1.1412 0.5374 0.202 Uiso 0.431(3) 1 calc R U P A 3
H58C H -0.0598 1.1136 0.4770 0.202 Uiso 0.431(3) 1 calc R U P A 3
C59 C 0.065(2) 1.3394(18) 0.5876(17) 0.160(8) Uiso 0.431(3) 1 d D U P A 3
H59A H 0.1028 1.3033 0.5333 0.240 Uiso 0.431(3) 1 calc R U P A 3
H59B H 0.1237 1.3878 0.6472 0.240 Uiso 0.431(3) 1 calc R U P A 3
H59C H 0.0271 1.3895 0.5715 0.240 Uiso 0.431(3) 1 calc R U P A 3
N57 N -0.0203(12) 1.2459(12) 0.6036(8) 0.091(3) Uiso 0.431(3) 1 d D U P A 3
O57 O -0.0293(6) 1.3644(7) 0.7584(5) 0.0332(16) Uiso 0.431(3) 1 d D U P A 3
C61 C 0.1213(13) 1.0215(13) 0.9445(12) 0.032(3) Uiso 0.212(6) 1 d D U P B 1
H61 H 0.0954 1.0849 0.9447 0.039 Uiso 0.212(6) 1 calc R U P B 1
C62 C 0.2499(17) 1.1613(14) 1.0897(13) 0.046(5) Uiso 0.212(6) 1 d D U P B 1
H62A H 0.3314 1.2036 1.0951 0.069 Uiso 0.212(6) 1 calc R U P B 1
H62B H 0.2386 1.1472 1.1489 0.069 Uiso 0.212(6) 1 calc R U P B 1
H62C H 0.2028 1.2091 1.0822 0.069 Uiso 0.212(6) 1 calc R U P B 1
C63 C 0.259(2) 0.9665(19) 1.023(2) 0.112(10) Uiso 0.212(6) 1 d D U P B 1
H63A H 0.2079 0.8879 0.9790 0.168 Uiso 0.212(6) 1 calc R U P B 1
H63B H 0.2604 0.9747 1.0912 0.168 Uiso 0.212(6) 1 calc R U P B 1
H63C H 0.3373 0.9761 1.0086 0.168 Uiso 0.212(6) 1 calc R U P B 1
N61 N 0.2179(15) 1.0562(13) 1.0104(12) 0.060(4) Uiso 0.212(6) 1 d D U P B 1
O61 O 0.0614(19) 0.9257(16) 0.8853(16) 0.093(6) Uiso 0.212(6) 1 d D U P B 1
C64 C 0.0730(5) 1.1122(5) 0.9622(4) 0.0474(13) Uiso 0.788(6) 1 d D U P B 2
H64 H 0.0851 1.1892 1.0112 0.057 Uiso 0.788(6) 1 calc R U P B 2
C65 C 0.2344(9) 1.1016(10) 1.0516(8) 0.100(3) Uiso 0.788(6) 1 d D U P B 2
H65A H 0.3055 1.0956 1.0264 0.150 Uiso 0.788(6) 1 calc R U P B 2
H65B H 0.2186 1.0565 1.0923 0.150 Uiso 0.788(6) 1 calc R U P B 2
H65C H 0.2435 1.1848 1.0912 0.150 Uiso 0.788(6) 1 calc R U P B 2
C66 C 0.1369(9) 0.9409(7) 0.9037(7) 0.089(3) Uiso 0.788(6) 1 d D U P B 2
H66A H 0.1081 0.8818 0.9304 0.134 Uiso 0.788(6) 1 calc R U P B 2
H66B H 0.2131 0.9401 0.8876 0.134 Uiso 0.788(6) 1 calc R U P B 2
H66C H 0.0836 0.9221 0.8443 0.134 Uiso 0.788(6) 1 calc R U P B 2
N64 N 0.1454(5) 1.0572(5) 0.9757(5) 0.0587(14) Uiso 0.788(6) 1 d D U P B 2
O64 O -0.0077(3) 1.0762(3) 0.8944(3) 0.0468(10) Uiso 0.788(6) 1 d D U P B 2
C71 C 0.4093(16) 0.4721(16) 0.6183(10) 0.126(4) Uiso 0.564(8) 1 d D U P C 1
H71 H 0.4157 0.5444 0.6123 0.151 Uiso 0.564(8) 1 calc R U P C 1
C72 C 0.4175(15) 0.4449(16) 0.7675(12) 0.120(5) Uiso 0.564(8) 1 d D U P C 1
H72A H 0.4239 0.5040 0.8338 0.180 Uiso 0.564(8) 1 calc R U P C 1
H72B H 0.4612 0.3923 0.7701 0.180 Uiso 0.564(8) 1 calc R U P C 1
H72C H 0.3363 0.3984 0.7403 0.180 Uiso 0.564(8) 1 calc R U P C 1
C73 C 0.5698(15) 0.5926(17) 0.7558(15) 0.170(8) Uiso 0.564(8) 1 d D U P C 1
H73A H 0.6138 0.6027 0.7053 0.255 Uiso 0.564(8) 1 calc R U P C 1
H73B H 0.6135 0.5706 0.7988 0.255 Uiso 0.564(8) 1 calc R U P C 1
H73C H 0.5562 0.6670 0.7945 0.255 Uiso 0.564(8) 1 calc R U P C 1
N71 N 0.4608(11) 0.5006(12) 0.7097(9) 0.113(4) Uiso 0.564(8) 1 d D U P C 1
O71 O 0.3590(14) 0.3944(14) 0.5412(10) 0.173(6) Uiso 0.564(8) 1 d D U P C 1
C74 C 0.457(2) 0.5274(18) 0.6453(13) 0.126(5) Uiso 0.436(8) 1 d D U P C 2
H74 H 0.5210 0.5936 0.6858 0.152 Uiso 0.436(8) 1 calc R U P C 2
C75 C 0.337(2) 0.3463(16) 0.6572(17) 0.144(7) Uiso 0.436(8) 1 d D U P C 2
H75A H 0.3212 0.3261 0.7131 0.215 Uiso 0.436(8) 1 calc R U P C 2
H75B H 0.3690 0.2890 0.6123 0.215 Uiso 0.436(8) 1 calc R U P C 2
H75C H 0.2657 0.3443 0.6228 0.215 Uiso 0.436(8) 1 calc R U P C 2
C76 C 0.4653(16) 0.5006(15) 0.7931(10) 0.085(4) Uiso 0.436(8) 1 d D U P C 2
H76A H 0.5198 0.4595 0.8000 0.127 Uiso 0.436(8) 1 calc R U P C 2
H76B H 0.4044 0.4868 0.8309 0.127 Uiso 0.436(8) 1 calc R U P C 2
H76C H 0.5060 0.5856 0.8176 0.127 Uiso 0.436(8) 1 calc R U P C 2
N74 N 0.4138(15) 0.4551(13) 0.6893(10) 0.102(4) Uiso 0.436(8) 1 d D U P C 2
O74 O 0.432(2) 0.527(3) 0.5662(15) 0.227(9) Uiso 0.436(8) 1 d D U P C 2
C81 C -0.1054(9) 0.5737(8) 0.7542(6) 0.069(2) Uiso 0.601(3) 1 d D U P D 1
H81 H -0.1185 0.4941 0.7462 0.082 Uiso 0.601(3) 1 calc R U P D 1
C82 C -0.0788(18) 0.7003(12) 0.6711(13) 0.153(6) Uiso 0.601(3) 1 d D U P D 1
H82A H -0.1382 0.7173 0.6373 0.229 Uiso 0.601(3) 1 calc R U P D 1
H82B H -0.0131 0.7016 0.6368 0.229 Uiso 0.601(3) 1 calc R U P D 1
H82C H -0.0533 0.7603 0.7386 0.229 Uiso 0.601(3) 1 calc R U P D 1
C83 C -0.1391(17) 0.4976(12) 0.5755(9) 0.139(6) Uiso 0.601(3) 1 d D U P D 1
H83A H -0.0658 0.4826 0.5644 0.208 Uiso 0.601(3) 1 calc R U P D 1
H83B H -0.1656 0.5219 0.5257 0.208 Uiso 0.601(3) 1 calc R U P D 1
H83C H -0.1967 0.4251 0.5711 0.208 Uiso 0.601(3) 1 calc R U P D 1
N81 N -0.1234(9) 0.5908(8) 0.6720(6) 0.088(2) Uiso 0.601(3) 1 d D U P D 1
O81 O -0.0740(9) 0.6495(9) 0.8387(6) 0.096(3) Uiso 0.601(3) 1 d D U P D 1
C84 C -0.163(3) 0.614(2) 0.7515(14) 0.101(4) Uiso 0.232(3) 1 d D U P E 2
H84 H -0.2051 0.5325 0.7157 0.121 Uiso 0.232(3) 1 calc R U P E 2
C85 C -0.134(3) 0.803(2) 0.747(2) 0.185(13) Uiso 0.232(3) 1 d D U P E 2
H85A H -0.0877 0.8308 0.8118 0.277 Uiso 0.232(3) 1 calc R U P E 2
H85B H -0.2028 0.8290 0.7541 0.277 Uiso 0.232(3) 1 calc R U P E 2
H85C H -0.0887 0.8364 0.7068 0.277 Uiso 0.232(3) 1 calc R U P E 2
C86 C -0.244(4) 0.637(3) 0.610(2) 0.128(8) Uiso 0.232(3) 1 d D U P E 2
H86A H -0.3238 0.6085 0.6177 0.192 Uiso 0.232(3) 1 calc R U P E 2
H86B H -0.2240 0.5714 0.5619 0.192 Uiso 0.232(3) 1 calc R U P E 2
H86C H -0.2355 0.6999 0.5861 0.192 Uiso 0.232(3) 1 calc R U P E 2
N84 N -0.167(3) 0.683(2) 0.7031(15) 0.119(5) Uiso 0.232(3) 1 d D U P E 2
O84 O -0.1143(11) 0.6392(10) 0.8340(8) 0.028(2) Uiso 0.232(3) 1 d D U P E 2
C87 C -0.232(4) 0.567(3) 0.721(2) 0.094(5) Uiso 0.167(3) 1 d D U P F 3
H87 H -0.2016 0.5058 0.7168 0.113 Uiso 0.167(3) 1 calc R U P F 3
C88 C -0.328(3) 0.636(3) 0.619(3) 0.081(9) Uiso 0.167(3) 1 d D U P F 3
H88A H -0.4103 0.5992 0.6167 0.122 Uiso 0.167(3) 1 calc R U P F 3
H88B H -0.3168 0.6437 0.5576 0.122 Uiso 0.167(3) 1 calc R U P F 3
H88C H -0.3006 0.7143 0.6737 0.122 Uiso 0.167(3) 1 calc R U P F 3
C89 C -0.203(4) 0.529(4) 0.555(3) 0.123(10) Uiso 0.167(3) 1 d D U P F 3
H89A H -0.1501 0.4930 0.5745 0.185 Uiso 0.167(3) 1 calc R U P F 3
H89B H -0.1598 0.5970 0.5435 0.185 Uiso 0.167(3) 1 calc R U P F 3
H89C H -0.2571 0.4702 0.4952 0.185 Uiso 0.167(3) 1 calc R U P F 3
N87 N -0.268(3) 0.567(3) 0.6333(18) 0.110(5) Uiso 0.167(3) 1 d D U P F 3
O87 O -0.233(4) 0.634(3) 0.8031(19) 0.123(7) Uiso 0.167(3) 1 d D U P F 3
O101 O -0.2706(13) 0.8464(13) 0.6542(12) 0.123(4) Uiso 0.497(3) 1 d . U P G 1
O111 O -0.045(2) 0.930(2) 0.6970(19) 0.109(5) Uiso 0.273(3) 1 d . U P H 1
O102 O -0.230(7) 0.946(7) 0.575(6) 0.087(9) Uiso 0.067(3) 1 d . U P I 2
O112 O -0.067(2) 1.060(2) 0.6949(19) 0.116(5) Uiso 0.265(3) 1 d . U P J 2
O103 O -0.2646(9) 0.8665(9) 0.6053(8) 0.074(3) Uiso 0.435(3) 1 d . U P K 3
O113 O -0.0430(10) 0.9827(12) 0.6867(9) 0.088(3) Uiso 0.461(3) 1 d . U P L 3
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'
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'
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
O42 Zn1 O11 174.53(10) 2_576 .
O42 Zn1 O57 88.7(2) 2_576 .
O11 Zn1 O57 96.6(2) . .
O42 Zn1 O51 98.3(4) 2_576 .
O11 Zn1 O51 87.1(4) . .
O42 Zn1 O31 89.81(11) 2_576 1_565
O11 Zn1 O31 90.07(12) . 1_565
O57 Zn1 O31 78.6(2) . 1_565
O51 Zn1 O31 87.5(4) . 1_565
O42 Zn1 O42 82.43(10) 2_576 1_566
O11 Zn1 O42 92.15(10) . 1_566
O57 Zn1 O42 169.7(2) . 1_566
O51 Zn1 O42 176.4(4) . 1_566
O31 Zn1 O42 96.07(10) 1_565 1_566
O42 Zn1 O41 91.87(10) 2_576 .
O11 Zn1 O41 89.00(12) . .
O57 Zn1 O41 93.6(2) . .
O51 Zn1 O41 84.5(4) . .
O31 Zn1 O41 171.98(11) 1_565 .
O42 Zn1 O41 91.92(10) 1_566 .
O42 Zn1 O54 100.4(5) 2_576 .
O11 Zn1 O54 85.0(5) . .
O31 Zn1 O54 82.9(5) 1_565 .
O42 Zn1 O54 176.9(5) 1_566 .
O41 Zn1 O54 89.1(5) . .
O42 Zn1 Zn1 41.87(7) 2_576 2_587
O11 Zn1 Zn1 132.70(8) . 2_587
O57 Zn1 Zn1 130.4(2) . 2_587
O51 Zn1 Zn1 140.1(4) . 2_587
O31 Zn1 Zn1 93.96(9) 1_565 2_587
O42 Zn1 Zn1 40.56(7) 1_566 2_587
O41 Zn1 Zn1 92.52(8) . 2_587
O54 Zn1 Zn1 142.3(5) . 2_587
O42 Zn1 Zn2 107.74(7) 2_576 1_566
O11 Zn1 Zn2 67.13(8) . 1_566
O57 Zn1 Zn2 143.9(2) . 1_566
O51 Zn1 Zn2 144.8(4) . 1_566
O31 Zn1 Zn2 69.84(7) 1_565 1_566
O42 Zn1 Zn2 37.07(6) 1_566 1_566
O41 Zn1 Zn2 116.95(7) . 1_566
O54 Zn1 Zn2 140.2(5) . 1_566
Zn1 Zn1 Zn2 70.281(16) 2_587 1_566
O32 Zn2 O42 112.30(10) 1_554 .
O32 Zn2 O21 117.49(10) 1_554 .
O42 Zn2 O21 108.01(10) . .
O32 Zn2 O12 101.62(11) 1_554 1_544
O42 Zn2 O12 108.53(10) . 1_544
O21 Zn2 O12 108.38(10) . 1_544
O32 Zn2 Zn1 84.44(7) 1_554 1_544
O42 Zn2 Zn1 40.83(7) . 1_544
O21 Zn2 Zn1 148.81(7) . 1_544
O12 Zn2 Zn1 86.54(7) 1_544 1_544
C12 C11 C16 117.7(3) . .
C12 C11 Si1 121.4(3) . .
C16 C11 Si1 120.5(2) . .
C13 C12 C11 121.2(3) . .
C13 C12 H12 119.4 . .
C11 C12 H12 119.4 . .
C12 C13 C14 119.8(3) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C15 C14 C13 120.2(3) . .
C15 C14 C17 118.9(3) . .
C13 C14 C17 120.9(3) . .
C16 C15 C14 119.6(3) . .
C16 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
C15 C16 C11 121.5(3) . .
C15 C16 H16 119.3 . .
C11 C16 H16 119.3 . .
O11 C17 O12 126.0(3) . .
O11 C17 C14 116.9(3) . .
O12 C17 C14 117.1(3) . .
C22 C21 C26 117.7(3) . .
C22 C21 Si1 121.9(3) . .
C26 C21 Si1 120.4(3) . .
C23 C22 C21 121.5(3) . .
C23 C22 H22 119.3 . .
C21 C22 H22 119.3 . .
C24 C23 C22 120.5(3) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C23 C24 C25 119.4(3) . .
C23 C24 C27 120.2(3) . .
C25 C24 C27 120.4(3) . .
C24 C25 C26 119.9(3) . .
C24 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
C25 C26 C21 121.1(3) . .
C25 C26 H26 119.4 . .
C21 C26 H26 119.4 . .
O22 C27 O21 124.3(3) . .
O22 C27 C24 118.9(3) . .
O21 C27 C24 116.8(3) . .
C32 C31 C36 117.5(3) . .
C32 C31 Si1 124.2(3) . .
C36 C31 Si1 117.6(3) . .
C31 C32 C33 121.2(3) . .
C31 C32 H32 119.4 . .
C33 C32 H32 119.4 . .
C34 C33 C32 120.3(4) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C35 C34 C33 119.2(3) . .
C35 C34 C37 120.5(3) . .
C33 C34 C37 120.2(3) . .
C34 C35 C36 120.5(3) . .
C34 C35 H35 119.8 . .
C36 C35 H35 119.8 . .
C35 C36 C31 121.3(4) . .
C35 C36 H36 119.4 . .
C31 C36 H36 119.4 . .
O31 C37 O32 125.8(3) . .
O31 C37 C34 118.5(3) . .
O32 C37 C34 115.7(3) . .
Si1 O1 H1 109.5 . .
C17 O11 Zn1 141.5(2) . .
C17 O12 Zn2 118.2(2) . 1_566
C27 O21 Zn2 115.3(2) . .
C37 O31 Zn1 136.3(2) . 1_545
C37 O32 Zn2 123.2(2) . 1_556
O1 Si1 C11 111.40(15) . .
O1 Si1 C31 106.26(15) . .
C11 Si1 C31 105.30(15) . .
O1 Si1 C21 112.24(15) . .
C11 Si1 C21 110.35(15) . .
C31 Si1 C21 111.01(15) . .
Zn1 O41 H41A 111.4 . .
Zn1 O41 H41B 111.0 . .
H41A O41 H41B 107.5 . .
Zn2 O42 Zn1 129.58(13) . 2_576
Zn2 O42 Zn1 102.10(10) . 1_544
Zn1 O42 Zn1 97.57(10) 2_576 1_544
Zn2 O42 H42 108.4 . .
Zn1 O42 H42 108.4 2_576 .
Zn1 O42 H42 108.4 1_544 .
O51 C51 N51 127.3(12) . .
O51 C51 H51 116.3 . .
N51 C51 H51 116.4 . .
N51 C52 H52A 109.5 . .
N51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
N51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
N51 C53 H53A 109.5 . .
N51 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
N51 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C51 N51 C52 123.2(13) . .
C51 N51 C53 117.6(11) . .
C52 N51 C53 110.9(12) . .
C51 O51 Zn1 130.7(11) . .
O54 C54 N54 133.6(15) . .
O54 C54 H54 113.2 . .
N54 C54 H54 113.2 . .
N54 C55 H55A 109.5 . .
N54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
N54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
N54 C56 H56A 109.5 . .
N54 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
N54 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C54 N54 C55 125.5(12) . .
C54 N54 C56 120.5(11) . .
C55 N54 C56 114.0(11) . .
C54 O54 Zn1 129.6(15) . .
O57 C57 N57 123.5(10) . .
O57 C57 H57 118.2 . .
N57 C57 H57 118.2 . .
N57 C58 H58A 109.5 . .
N57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
N57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
N57 C59 H59A 109.5 . .
N57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
N57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C57 N57 C58 120.0(11) . .
C57 N57 C59 112.8(11) . .
C58 N57 C59 109.7(11) . .
C57 O57 Zn1 117.5(7) . .
O61 C61 N61 132.5(14) . .
O61 C61 H61 113.8 . .
N61 C61 H61 113.8 . .
N61 C62 H62A 109.5 . .
N61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
N61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
N61 C63 H63A 109.5 . .
N61 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
N61 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C61 N61 C62 121.3(12) . .
C61 N61 C63 118.7(11) . .
C62 N61 C63 114.6(11) . .
O64 C64 N64 128.2(6) . .
O64 C64 H64 115.9 . .
N64 C64 H64 115.9 . .
N64 C65 H65A 109.5 . .
N64 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
N64 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
N64 C66 H66A 109.5 . .
N64 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
N64 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C64 N64 C65 125.9(7) . .
C64 N64 C66 120.4(6) . .
C65 N64 C66 113.7(7) . .
O71 C71 N71 146.5(18) . .
O71 C71 H71 106.7 . .
N71 C71 H71 106.7 . .
N71 C72 H72A 109.5 . .
N71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
N71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
N71 C73 H73A 109.5 . .
N71 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
N71 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C71 N71 C72 124.0(11) . .
C71 N71 C73 122.8(11) . .
C72 N71 C73 113.2(10) . .
O74 C74 N74 134.3(17) . .
O74 C74 H74 112.9 . .
N74 C74 H74 112.9 . .
N74 C75 H75A 109.5 . .
N74 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
N74 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
N74 C76 H76A 109.5 . .
N74 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
N74 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C75 N74 C74 133.5(12) . .
C75 N74 C76 112.2(10) . .
C74 N74 C76 114.3(10) . .
O81 C81 N81 127.3(9) . .
O81 C81 H81 116.4 . .
N81 C81 H81 116.4 . .
N81 C82 H82A 109.5 . .
N81 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
N81 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
N81 C83 H83A 109.5 . .
N81 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
N81 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C81 N81 C82 120.9(9) . .
C81 N81 C83 121.9(9) . .
C82 N81 C83 111.2(9) . .
O84 C84 N84 130.5(16) . .
O84 C84 H84 114.7 . .
N84 C84 H84 114.7 . .
N84 C85 H85A 109.5 . .
N84 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
N84 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
N84 C86 H86A 109.5 . .
N84 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
N84 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C84 N84 C85 123.7(14) . .
C84 N84 C86 121.2(13) . .
C85 N84 C86 111.7(12) . .
O87 C87 N87 130.1(17) . .
O87 C87 H87 114.9 . .
N87 C87 H87 114.9 . .
N87 C88 H88A 109.5 . .
N87 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
N87 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
N87 C89 H89A 109.5 . .
N87 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
N87 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C87 N87 C88 125.5(14) . .
C87 N87 C89 117.7(14) . .
C88 N87 C89 112.4(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O42 2.056(2) 2_576
Zn1 O11 2.071(3) .
Zn1 O57 2.084(7) .
Zn1 O51 2.103(11) .
Zn1 O31 2.106(3) 1_565
Zn1 O42 2.111(2) 1_566
Zn1 O41 2.114(3) .
Zn1 O54 2.230(16) .
Zn1 Zn1 3.1351(8) 2_587
Zn1 Zn2 3.1568(6) 1_566
Zn2 O32 1.943(2) 1_554
Zn2 O42 1.946(2) .
Zn2 O21 1.960(2) .
Zn2 O12 1.973(2) 1_544
Zn2 Zn1 3.1567(6) 1_544
C11 C12 1.404(4) .
C11 C16 1.407(5) .
C11 Si1 1.867(3) .
C12 C13 1.389(5) .
C12 H12 0.9500 .
C13 C14 1.394(5) .
C13 H13 0.9500 .
C14 C15 1.394(5) .
C14 C17 1.503(5) .
C15 C16 1.385(5) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 O11 1.245(4) .
C17 O12 1.269(4) .
C21 C22 1.391(5) .
C21 C26 1.402(5) .
C21 Si1 1.872(3) .
C22 C23 1.387(5) .
C22 H22 0.9500 .
C23 C24 1.384(5) .
C23 H23 0.9500 .
C24 C25 1.394(5) .
C24 C27 1.500(4) .
C25 C26 1.396(5) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 O22 1.254(4) .
C27 O21 1.271(4) .
C31 C32 1.390(5) .
C31 C36 1.400(5) .
C31 Si1 1.867(3) .
C32 C33 1.391(5) .
C32 H32 0.9500 .
C33 C34 1.385(5) .
C33 H33 0.9500 .
C34 C35 1.380(5) .
C34 C37 1.503(5) .
C35 C36 1.384(5) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 O31 1.241(4) .
C37 O32 1.279(4) .
O1 Si1 1.638(3) .
O1 H1 0.8400 .
O12 Zn2 1.973(2) 1_566
O31 Zn1 2.106(3) 1_545
O32 Zn2 1.943(2) 1_556
O41 H41A 0.9004 .
O41 H41B 0.8999 .
O42 Zn1 2.056(2) 2_576
O42 Zn1 2.111(2) 1_544
O42 H42 1.0000 .
C51 O51 1.209(9) .
C51 N51 1.353(9) .
C51 H51 0.9500 .
C52 N51 1.360(11) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 N51 1.466(10) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 O54 1.213(9) .
C54 N54 1.351(9) .
C54 H54 0.9500 .
C55 N54 1.357(11) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 N54 1.442(10) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 O57 1.213(8) .
C57 N57 1.367(8) .
C57 H57 0.9500 .
C58 N57 1.374(10) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 N57 1.472(10) .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C61 O61 1.206(9) .
C61 N61 1.350(9) .
C61 H61 0.9500 .
C62 N61 1.357(10) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 N61 1.449(10) .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 O64 1.226(6) .
C64 N64 1.325(6) .
C64 H64 0.9500 .
C65 N64 1.356(9) .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 N64 1.450(8) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C71 O71 1.194(9) .
C71 N71 1.343(8) .
C71 H71 0.9500 .
C72 N71 1.361(10) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 N71 1.443(10) .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 O74 1.203(9) .
C74 N74 1.345(9) .
C74 H74 0.9500 .
C75 N74 1.341(10) .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 N74 1.469(10) .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C81 O81 1.229(8) .
C81 N81 1.345(8) .
C81 H81 0.9500 .
C82 N81 1.370(10) .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 N81 1.451(9) .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 O84 1.224(9) .
C84 N84 1.349(9) .
C84 H84 0.9500 .
C85 N84 1.360(11) .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C86 N84 1.453(10) .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C87 O87 1.216(10) .
C87 N87 1.350(9) .
C87 H87 0.9500 .
C88 N87 1.360(11) .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 N87 1.456(11) .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O22 0.84 1.88 2.693(3) 164.0 2_676
O41 H41A O64 0.90 1.88 2.741(5) 159.0 .
O41 H41B O22 0.90 1.87 2.762(3) 169.0 2_576
O42 H42 O81 1.00 1.81 2.777(10) 160.3 2_566
O42 H42 O84 1.00 1.91 2.807(11) 148.2 2_566
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_4
C16 C11 C12 C13 1.1(5) .
Si1 C11 C12 C13 -171.4(2) .
C11 C12 C13 C14 -1.5(5) .
C12 C13 C14 C15 0.4(5) .
C12 C13 C14 C17 -179.4(3) .
C13 C14 C15 C16 1.1(5) .
C17 C14 C15 C16 -179.1(3) .
C14 C15 C16 C11 -1.5(6) .
C12 C11 C16 C15 0.4(5) .
Si1 C11 C16 C15 172.9(3) .
C15 C14 C17 O11 -12.5(5) .
C13 C14 C17 O11 167.2(3) .
C15 C14 C17 O12 167.2(3) .
C13 C14 C17 O12 -13.0(5) .
C26 C21 C22 C23 1.2(6) .
Si1 C21 C22 C23 179.0(3) .
C21 C22 C23 C24 -1.4(6) .
C22 C23 C24 C25 0.8(6) .
C22 C23 C24 C27 179.6(3) .
C23 C24 C25 C26 -0.1(6) .
C27 C24 C25 C26 -178.8(4) .
C24 C25 C26 C21 -0.1(6) .
C22 C21 C26 C25 -0.5(6) .
Si1 C21 C26 C25 -178.3(3) .
C23 C24 C27 O22 5.7(5) .
C25 C24 C27 O22 -175.6(3) .
C23 C24 C27 O21 -174.3(3) .
C25 C24 C27 O21 4.5(5) .
C36 C31 C32 C33 0.5(6) .
Si1 C31 C32 C33 -170.3(3) .
C31 C32 C33 C34 0.8(7) .
C32 C33 C34 C35 -2.5(6) .
C32 C33 C34 C37 -179.8(4) .
C33 C34 C35 C36 3.0(7) .
C37 C34 C35 C36 -179.7(4) .
C34 C35 C36 C31 -1.8(7) .
C32 C31 C36 C35 0.0(7) .
Si1 C31 C36 C35 171.4(4) .
C35 C34 C37 O31 173.6(4) .
C33 C34 C37 O31 -9.2(5) .
C35 C34 C37 O32 -6.6(5) .
C33 C34 C37 O32 170.6(3) .
O12 C17 O11 Zn1 1.0(7) .
C14 C17 O11 Zn1 -179.3(3) .
O11 C17 O12 Zn2 -8.7(5) 1_566
C14 C17 O12 Zn2 171.6(2) 1_566
O22 C27 O21 Zn2 -7.6(4) .
C24 C27 O21 Zn2 172.3(2) .
O32 C37 O31 Zn1 -9.5(6) 1_545
C34 C37 O31 Zn1 170.3(3) 1_545
O31 C37 O32 Zn2 5.2(5) 1_556
C34 C37 O32 Zn2 -174.6(2) 1_556
C12 C11 Si1 O1 -15.3(3) .
C16 C11 Si1 O1 172.4(3) .
C12 C11 Si1 C31 99.4(3) .
C16 C11 Si1 C31 -72.9(3) .
C12 C11 Si1 C21 -140.7(3) .
C16 C11 Si1 C21 47.0(3) .
C32 C31 Si1 O1 -149.0(3) .
C36 C31 Si1 O1 40.3(4) .
C32 C31 Si1 C11 92.8(4) .
C36 C31 Si1 C11 -78.0(4) .
C32 C31 Si1 C21 -26.7(4) .
C36 C31 Si1 C21 162.5(3) .
C22 C21 Si1 O1 -110.0(3) .
C26 C21 Si1 O1 67.8(3) .
C22 C21 Si1 C11 14.9(4) .
C26 C21 Si1 C11 -167.3(3) .
C22 C21 Si1 C31 131.3(3) .
C26 C21 Si1 C31 -51.0(4) .
O51 C51 N51 C52 -152(2) .
O51 C51 N51 C53 -7(3) .
N51 C51 O51 Zn1 -161.4(15) .
O54 C54 N54 C55 -3(6) .
O54 C54 N54 C56 178(3) .
N54 C54 O54 Zn1 167(3) .
O57 C57 N57 C58 -177.8(16) .
O57 C57 N57 C59 51(2) .
N57 C57 O57 Zn1 -156.8(11) .
O61 C61 N61 C62 -158(3) .
O61 C61 N61 C63 -6(4) .
O64 C64 N64 C65 179.2(9) .
O64 C64 N64 C66 1.9(11) .
O71 C71 N71 C72 -42(5) .
O71 C71 N71 C73 136(3) .
O74 C74 N74 C75 11(6) .
O74 C74 N74 C76 -173(3) .
O81 C81 N81 C82 18(2) .
O81 C81 N81 C83 168.1(14) .
O84 C84 N84 C85 -14(6) .
O84 C84 N84 C86 -172(4) .
O87 C87 N87 C88 -9(8) .
O87 C87 N87 C89 145(6) .
