# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_L1-H6
_database_code_depnum_ccdc_archive 'CCDC 1566035'
_audit_update_record             
;
2017-08-01 deposited with the CCDC.
2017-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H30 O13 Si2, 2(C2 H4 O2)'
_chemical_formula_sum            'C46 H38 O17 Si2'
_chemical_formula_weight         918.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.0954(9)
_cell_length_b                   17.1816(4)
_cell_length_c                   17.3736(7)
_cell_angle_alpha                93.458(3)
_cell_angle_beta                 105.795(4)
_cell_angle_gamma                104.490(3)
_cell_volume                     4708.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5553
_cell_measurement_theta_min      4.0100
_cell_measurement_theta_max      73.3800

_exptl_crystal_description       tablets
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             1912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.297
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91760
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            28020
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.514
_diffrn_reflns_theta_max         73.883
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             18029
_reflns_number_gt                10623
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 The structure of L1-H6 contains three crystallographically 
 independent molecules, based on O1, O71 and O111 respectively.
 Whilst the O1 molecule occupies a general position in the unit
 cell, both the O71 and O111 molecules sit across centres
 of symmetry. The asymmetric unit thus contains a total number
 of atoms corresponding to two molecules, but present as one 
 compete molecule and two half molecules. The C74-based C6H4COOH
 moiety in the O71 molecule, and the C134-based C6H4COOH moiety 
 in the O111 molecule, were both found to be disordered. In each
 case two orientations were identified, of ca. 89:11 and 73:27%
 occupancy respectively. The geometries of each pair of orientations
 were optimised, the thermal parameters of adjacent atoms
 were restrained to be similar, and only the non-hydrogen atoms 
 of the major occupancy orientations were refined anisotropically
 (those of the minor occupancy orientations were refined isotropically.
 The hydrogen atoms of the carboxylic acid groups could
 not be reliably located. However, 10 of the 12 unique groups are 
involved in classic carboxylic acid dimer hydrogen bonding,
 so the presence and approximate locations of their hydrogen atoms
 are clear. The 11th and 12th units are not so straightforward,
 but for simplicity both units have been presumed to be protonated.
 Consequently, the the atom list for the asymmetric unit is
 low by 12H compared to what is actually presumed to be present.
 The included solvent was found to be highly disordered, and the best
 approach to handling this diffuse electron density was found
 to be the SQUEEZE routine of PLATON. This suggested a total of 244
 electrons per unit cell, equivalent to 61 electrons per molecule.
 Before the use of SQUEEZE the nature of the solvent was unclear,
 though there were hints that favoured acetic acid (C2H4O2, 32 electrons)
 and disfavoured thf (C4H8O, 40 electrons), whilst giving no real
 guidance either way about methanol (CH4O, 18 electrons). In the
 absence of any better information, the solvent was presumed to be
 acetic acid, and 2 molecules corresponds to 64 electrons, so this
 was used as the solvent present. As a result, and combined with the
 missing hydrogen atoms of the carboxylic acid groups of the three
 independent molecules, the atom list for the asymmetric unit is
 low by [2 x 2(C2H4O2)] + 12H = C8H28O8 (and that for the unit cell low
 by C16H56O16) compared to what is actually presumed to be present.
 
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1224P)²+0.6651P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18029
_refine_ls_number_parameters     1056
_refine_ls_number_restraints     496
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0808
_refine_ls_wR_factor_ref         0.2750
_refine_ls_wR_factor_gt          0.2206
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1 O 0.20349(16) 0.72902(16) 0.16820(17) 0.0666(6) Uani 1 1 d . . . . .
Si2 Si 0.27226(6) 0.79494(5) 0.24099(6) 0.0546(2) Uani 1 1 d . . . . .
Si3 Si 0.12383(6) 0.66735(5) 0.10149(6) 0.0543(2) Uani 1 1 d . . . . .
C4 C 0.3793(2) 0.7855(2) 0.2432(2) 0.0562(7) Uani 1 1 d . . . . .
C5 C 0.3931(2) 0.7089(2) 0.2399(3) 0.0717(10) Uani 1 1 d . . . . .
H5A H 0.3487 0.6624 0.2389 0.086 Uiso 1 1 calc R U . . .
C6 C 0.4710(3) 0.7001(3) 0.2381(3) 0.0771(11) Uani 1 1 d . . . . .
H6A H 0.4800 0.6477 0.2368 0.093 Uiso 1 1 calc R U . . .
C7 C 0.5355(3) 0.7668(3) 0.2382(3) 0.0757(10) Uani 1 1 d . . . . .
C8 C 0.5240(3) 0.8414(3) 0.2443(3) 0.0841(12) Uani 1 1 d . . . . .
H8A H 0.5695 0.8877 0.2476 0.101 Uiso 1 1 calc R U . . .
C9 C 0.4449(3) 0.8514(2) 0.2460(3) 0.0739(10) Uani 1 1 d . . . . .
H9A H 0.4372 0.9043 0.2491 0.089 Uiso 1 1 calc R U . . .
C10 C 0.6172(3) 0.7540(3) 0.2312(4) 0.0873(13) Uani 1 1 d . . . . .
O11 O 0.6254(2) 0.6856(3) 0.2270(3) 0.1121(14) Uani 1 1 d . . . . .
O12 O 0.6735(3) 0.8174(3) 0.2274(4) 0.1293(18) Uani 1 1 d . . . . .
C14 C 0.2620(2) 0.8976(2) 0.2216(2) 0.0614(8) Uani 1 1 d . . . . .
C15 C 0.2408(4) 0.9175(3) 0.1446(3) 0.0855(13) Uani 1 1 d . . . . .
H15A H 0.2330 0.8785 0.1001 0.103 Uiso 1 1 calc R U . . .
C16 C 0.2305(4) 0.9935(3) 0.1308(3) 0.0981(16) Uani 1 1 d . . . . .
H16A H 0.2154 1.0059 0.0771 0.118 Uiso 1 1 calc R U . . .
C17 C 0.2420(3) 1.0509(3) 0.1941(3) 0.0809(11) Uani 1 1 d . . . . .
C18 C 0.2647(3) 1.0332(3) 0.2716(3) 0.0832(12) Uani 1 1 d . . . . .
H18A H 0.2736 1.0731 0.3157 0.100 Uiso 1 1 calc R U . . .
C19 C 0.2747(3) 0.9577(2) 0.2856(3) 0.0764(10) Uani 1 1 d . . . . .
H19A H 0.2904 0.9462 0.3396 0.092 Uiso 1 1 calc R U . . .
C20 C 0.2271(4) 1.1316(3) 0.1788(3) 0.0895(13) Uani 1 1 d . . . . .
O21 O 0.2044(4) 1.1449(2) 0.1067(3) 0.1275(17) Uani 1 1 d . . . . .
O22 O 0.2381(3) 1.1821(2) 0.2400(3) 0.1082(12) Uani 1 1 d . . . . .
C24 C 0.2494(2) 0.7742(2) 0.3379(2) 0.0588(8) Uani 1 1 d . . . . .
C25 C 0.3109(3) 0.7723(3) 0.4068(2) 0.0696(9) Uani 1 1 d . . . . .
H25A H 0.3666 0.7766 0.4043 0.084 Uiso 1 1 calc R U . . .
C26 C 0.2943(3) 0.7644(3) 0.4803(3) 0.0799(11) Uani 1 1 d . . . . .
H26A H 0.3382 0.7640 0.5275 0.096 Uiso 1 1 calc R U . . .
C27 C 0.2122(3) 0.7569(3) 0.4840(3) 0.0722(10) Uani 1 1 d . . . . .
C28 C 0.1495(3) 0.7576(3) 0.4154(3) 0.0832(12) Uani 1 1 d . . . . .
H28A H 0.0936 0.7522 0.4178 0.100 Uiso 1 1 calc R U . . .
C29 C 0.1673(3) 0.7662(3) 0.3428(3) 0.0788(11) Uani 1 1 d . . . . .
H29A H 0.1233 0.7666 0.2958 0.095 Uiso 1 1 calc R U . . .
C30 C 0.1941(3) 0.7504(3) 0.5634(3) 0.0866(13) Uani 1 1 d . . . . .
O31 O 0.2543(3) 0.7482(4) 0.6227(3) 0.1272(16) Uani 1 1 d . . . . .
O32 O 0.1211(3) 0.7480(3) 0.5661(2) 0.0991(11) Uani 1 1 d . . . . .
C34 C 0.0244(2) 0.6781(2) 0.1202(2) 0.0560(7) Uani 1 1 d . . . . .
C35 C -0.0005(3) 0.7484(2) 0.1055(3) 0.0714(10) Uani 1 1 d . . . . .
H35A H 0.0308 0.7884 0.0816 0.086 Uiso 1 1 calc R U . . .
C36 C -0.0702(3) 0.7606(3) 0.1251(3) 0.0813(12) Uani 1 1 d . . . . .
H36A H -0.0866 0.8088 0.1147 0.098 Uiso 1 1 calc R U . . .
C37 C -0.1158(3) 0.7025(3) 0.1601(3) 0.0808(12) Uani 1 1 d . . . . .
C38 C -0.0933(3) 0.6328(3) 0.1741(3) 0.0827(13) Uani 1 1 d . . . . .
H38A H -0.1255 0.5928 0.1973 0.099 Uiso 1 1 calc R U . . .
C39 C -0.0239(3) 0.6197(3) 0.1547(3) 0.0719(10) Uani 1 1 d . . . . .
H39A H -0.0087 0.5709 0.1648 0.086 Uiso 1 1 calc R U . . .
C40 C -0.1896(3) 0.7173(3) 0.1835(4) 0.0986(16) Uani 1 1 d . . . . .
O41 O -0.1976(3) 0.7872(3) 0.1869(4) 0.142(2) Uani 1 1 d . . . . .
O42 O -0.2416(2) 0.6556(2) 0.1950(3) 0.1105(13) Uani 1 1 d . . . . .
C44 C 0.1355(2) 0.5628(2) 0.1131(2) 0.0578(7) Uani 1 1 d . . . . .
C45 C 0.1486(2) 0.5369(2) 0.1889(2) 0.0641(8) Uani 1 1 d . . . . .
H45A H 0.1501 0.5720 0.2340 0.077 Uiso 1 1 calc R U . . .
C46 C 0.1595(2) 0.4605(2) 0.1994(2) 0.0648(8) Uani 1 1 d . . . . .
H46A H 0.1676 0.4431 0.2512 0.078 Uiso 1 1 calc R U . . .
C47 C 0.1586(2) 0.4089(2) 0.1331(2) 0.0658(8) Uani 1 1 d . . . . .
C48 C 0.1466(3) 0.4345(3) 0.0573(3) 0.0779(11) Uani 1 1 d . . . . .
H48A H 0.1470 0.4002 0.0125 0.093 Uiso 1 1 calc R U . . .
C49 C 0.1342(3) 0.5106(2) 0.0478(2) 0.0705(9) Uani 1 1 d . . . . .
H49A H 0.1245 0.5274 -0.0043 0.085 Uiso 1 1 calc R U . . .
C50 C 0.1719(3) 0.3274(3) 0.1449(3) 0.0797(11) Uani 1 1 d . . . . .
O51 O 0.1796(3) 0.30629(18) 0.2132(2) 0.0938(10) Uani 1 1 d . . . . .
O52 O 0.1758(3) 0.2856(2) 0.0848(2) 0.1152(15) Uani 1 1 d . . . . .
C54 C 0.1309(2) 0.6948(2) 0.0008(2) 0.0653(9) Uani 1 1 d . . . . .
C55 C 0.0618(3) 0.6864(5) -0.0649(3) 0.122(3) Uani 1 1 d . . . . .
H55A H 0.0069 0.6696 -0.0586 0.146 Uiso 1 1 calc R U . . .
C56 C 0.0695(4) 0.7015(5) -0.1403(4) 0.127(3) Uani 1 1 d . . . . .
H56A H 0.0200 0.6927 -0.1848 0.152 Uiso 1 1 calc R U . . .
C57 C 0.1457(4) 0.7284(4) -0.1512(3) 0.1010(16) Uani 1 1 d . . . . .
C58 C 0.2175(4) 0.7438(5) -0.0843(4) 0.121(2) Uani 1 1 d . . . . .
H58A H 0.2720 0.7669 -0.0898 0.145 Uiso 1 1 calc R U . . .
C59 C 0.2091(3) 0.7252(4) -0.0100(3) 0.0981(16) Uani 1 1 d . . . . .
H59A H 0.2585 0.7336 0.0346 0.118 Uiso 1 1 calc R U . . .
C60 C 0.1565(4) 0.7415(5) -0.2324(4) 0.1124(19) Uani 1 1 d . . . . .
O61 O 0.0934(3) 0.7403(4) -0.2892(3) 0.138(2) Uani 1 1 d . . . . .
O62 O 0.2327(4) 0.7550(5) -0.2366(3) 0.181(3) Uani 1 1 d . . . . .
O71 O 0.0000 0.0000 0.5000 0.1059(16) Uani 1 2 d S . P A .
Si72 Si 0.08773(9) 0.04788(9) 0.48475(10) 0.0892(4) Uani 1 1 d D . . . .
C74 C 0.1167(3) 0.1593(2) 0.5276(3) 0.0839(15) Uani 0.888(9) 1 d DG U P A 1
C75 C 0.0556(2) 0.1975(3) 0.5341(4) 0.0969(18) Uani 0.888(9) 1 d DG U P A 1
H75A H -0.0026 0.1682 0.5157 0.116 Uiso 0.888(9) 1 calc R U P A 1
C76 C 0.0797(3) 0.2786(3) 0.5675(4) 0.1012(19) Uani 0.888(9) 1 d DG U P A 1
H76A H 0.0379 0.3047 0.5719 0.121 Uiso 0.888(9) 1 calc R U P A 1
C77 C 0.1648(3) 0.32145(18) 0.5944(3) 0.0910(15) Uani 0.888(9) 1 d DG U P A 1
C78 C 0.2259(2) 0.2833(2) 0.5879(3) 0.0904(16) Uani 0.888(9) 1 d DG U P A 1
H78A H 0.2841 0.3126 0.6063 0.108 Uiso 0.888(9) 1 calc R U P A 1
C79 C 0.2018(3) 0.2022(2) 0.5545(3) 0.0878(15) Uani 0.888(9) 1 d DG U P A 1
H79A H 0.2436 0.1761 0.5500 0.105 Uiso 0.888(9) 1 calc R U P A 1
C80 C 0.1898(5) 0.4132(5) 0.6324(5) 0.1032(18) Uani 0.888(9) 1 d D U P A 1
O81 O 0.1316(5) 0.4402(3) 0.6391(4) 0.1280(18) Uani 0.888(9) 1 d D U P A 1
O82 O 0.2638(4) 0.4483(3) 0.6448(3) 0.1208(18) Uani 0.888(9) 1 d D U P A 1
C74' C 0.128(3) 0.1567(15) 0.538(3) 0.093(6) Uiso 0.112(9) 1 d DG U P A 2
C75' C 0.057(3) 0.186(2) 0.516(3) 0.092(6) Uiso 0.112(9) 1 d DG U P A 2
H75B H 0.0043 0.1510 0.4849 0.110 Uiso 0.112(9) 1 calc R U P A 2
C76' C 0.065(2) 0.267(3) 0.540(3) 0.094(6) Uiso 0.112(9) 1 d DG U P A 2
H76B H 0.0165 0.2870 0.5253 0.112 Uiso 0.112(9) 1 calc R U P A 2
C77' C 0.142(2) 0.3183(16) 0.586(3) 0.100(5) Uiso 0.112(9) 1 d DG U P A 2
C78' C 0.213(2) 0.2889(16) 0.608(3) 0.092(6) Uiso 0.112(9) 1 d DG U P A 2
H78B H 0.2662 0.3241 0.6390 0.111 Uiso 0.112(9) 1 calc R U P A 2
C79' C 0.206(3) 0.2081(18) 0.584(3) 0.093(6) Uiso 0.112(9) 1 d DG U P A 2
H79B H 0.2540 0.1881 0.5986 0.112 Uiso 0.112(9) 1 calc R U P A 2
C80' C 0.141(3) 0.4004(18) 0.631(2) 0.117(5) Uiso 0.112(9) 1 d D U P A 2
O81' O 0.073(3) 0.408(3) 0.636(3) 0.138(9) Uiso 0.112(9) 1 d D U P A 2
O82' O 0.208(3) 0.451(2) 0.657(3) 0.118(6) Uiso 0.112(9) 1 d D U P A 2
C84 C 0.1722(4) 0.0033(3) 0.5394(4) 0.0967(14) Uani 1 1 d . . . . .
C85 C 0.1710(6) -0.0151(5) 0.6157(5) 0.134(2) Uani 1 1 d . . . . .
H85A H 0.1258 -0.0092 0.6353 0.161 Uiso 1 1 calc R U . . .
C86 C 0.2347(7) -0.0416(6) 0.6630(6) 0.161(3) Uani 1 1 d . . . . .
H86A H 0.2325 -0.0559 0.7145 0.194 Uiso 1 1 calc R U . . .
C87 C 0.3030(5) -0.0479(4) 0.6355(6) 0.131(3) Uani 1 1 d . . . . .
C88 C 0.3033(5) -0.0309(4) 0.5594(6) 0.128(2) Uani 1 1 d . . . . .
H88A H 0.3475 -0.0377 0.5387 0.154 Uiso 1 1 calc R U . . .
C89 C 0.2395(4) -0.0045(4) 0.5141(5) 0.115(2) Uani 1 1 d . . . . .
H89A H 0.2416 0.0092 0.4624 0.138 Uiso 1 1 calc R U . . .
C90 C 0.3726(9) -0.0740(7) 0.6915(8) 0.170(4) Uani 1 1 d . . . . .
O91 O 0.3728(7) -0.0829(6) 0.7648(6) 0.237(5) Uani 1 1 d . . . . .
O92 O 0.4262(5) -0.0823(6) 0.6700(7) 0.199(4) Uani 1 1 d . . . . .
C94 C 0.0726(3) 0.0391(3) 0.3730(4) 0.0916(14) Uani 1 1 d . . . . .
C95 C 0.0577(5) 0.1031(4) 0.3307(4) 0.1130(19) Uani 1 1 d . . . . .
H95A H 0.0600 0.1530 0.3594 0.136 Uiso 1 1 calc R U . . .
C96 C 0.0392(5) 0.0945(4) 0.2465(4) 0.121(2) Uani 1 1 d . . . . .
H96A H 0.0304 0.1389 0.2186 0.145 Uiso 1 1 calc R U . . .
C97 C 0.0338(4) 0.0211(3) 0.2032(4) 0.0980(15) Uani 1 1 d . . . . .
C98 C 0.0488(4) -0.0416(3) 0.2452(4) 0.1000(15) Uani 1 1 d . . . . .
H98A H 0.0469 -0.0913 0.2167 0.120 Uiso 1 1 calc R U . . .
C99 C 0.0666(4) -0.0334(3) 0.3289(4) 0.0980(15) Uani 1 1 d . . . . .
H99A H 0.0748 -0.0783 0.3563 0.118 Uiso 1 1 calc R U . . .
C100 C 0.0147(4) 0.0102(3) 0.1135(4) 0.1001(16) Uani 1 1 d . . . . .
O101 O 0.0053(4) 0.0751(3) 0.0801(3) 0.1353(18) Uani 1 1 d . . . . .
O102 O 0.0124(3) -0.0530(3) 0.0767(3) 0.1148(13) Uani 1 1 d . . . . .
O111 O 0.5000 0.5000 0.5000 0.0640(8) Uani 1 2 d S . P B .
Si12 Si 0.42525(6) 0.43700(5) 0.42943(5) 0.0525(2) Uani 1 1 d D . . . .
C114 C 0.4425(2) 0.4587(2) 0.3306(2) 0.0566(7) Uani 1 1 d . . . . .
C115 C 0.5238(3) 0.4817(3) 0.3228(3) 0.0744(10) Uani 1 1 d . . . . .
H11A H 0.5712 0.4903 0.3694 0.089 Uiso 1 1 calc R U . . .
C116 C 0.5369(3) 0.4921(3) 0.2487(3) 0.0821(11) Uani 1 1 d . . . . .
H11B H 0.5927 0.5076 0.2443 0.098 Uiso 1 1 calc R U . . .
C117 C 0.4688(3) 0.4799(3) 0.1818(3) 0.0826(12) Uani 1 1 d . . . . .
C118 C 0.3886(3) 0.4613(5) 0.1888(3) 0.107(2) Uani 1 1 d . . . . .
H11C H 0.3415 0.4549 0.1424 0.128 Uiso 1 1 calc R U . . .
C119 C 0.3762(3) 0.4517(4) 0.2632(3) 0.0854(13) Uani 1 1 d . . . . .
H11D H 0.3203 0.4400 0.2676 0.102 Uiso 1 1 calc R U . . .
C120 C 0.4831(4) 0.4891(5) 0.1020(3) 0.1066(18) Uani 1 1 d . . . . .
O121 O 0.5571(3) 0.5112(4) 0.0979(2) 0.1337(18) Uani 1 1 d . . . . .
O122 O 0.4197(3) 0.4737(5) 0.0412(3) 0.186(3) Uani 1 1 d . . . . .
C124 C 0.4316(2) 0.33197(19) 0.4457(2) 0.0559(7) Uani 1 1 d . . . . .
C125 C 0.4274(4) 0.2759(3) 0.3821(3) 0.0847(13) Uani 1 1 d . . . . .
H12A H 0.4181 0.2907 0.3292 0.102 Uiso 1 1 calc R U . . .
C126 C 0.4363(4) 0.1992(3) 0.3942(3) 0.0918(15) Uani 1 1 d . . . . .
H12B H 0.4313 0.1614 0.3497 0.110 Uiso 1 1 calc R U . . .
C127 C 0.4526(3) 0.1778(2) 0.4719(2) 0.0665(9) Uani 1 1 d . . . . .
C128 C 0.4570(3) 0.2321(2) 0.5361(2) 0.0691(9) Uani 1 1 d . . . . .
H12C H 0.4671 0.2173 0.5890 0.083 Uiso 1 1 calc R U . . .
C129 C 0.4465(3) 0.3087(2) 0.5228(2) 0.0674(9) Uani 1 1 d . . . . .
H12D H 0.4496 0.3458 0.5672 0.081 Uiso 1 1 calc R U . . .
C130 C 0.4689(3) 0.0965(2) 0.4863(3) 0.0693(9) Uani 1 1 d . . . . .
O131 O 0.4513(3) 0.0460(2) 0.4254(2) 0.1217(16) Uani 1 1 d . . . . .
O132 O 0.4999(3) 0.08549(17) 0.5553(2) 0.0929(10) Uani 1 1 d . . . . .
C134 C 0.3229(2) 0.4522(3) 0.4354(3) 0.0515(11) Uani 0.730(6) 1 d DG U P B 1
C135 C 0.2509(3) 0.3869(2) 0.4176(3) 0.0602(14) Uani 0.730(6) 1 d DG U P B 1
H13A H 0.2531 0.3341 0.4005 0.072 Uiso 0.730(6) 1 calc R U P B 1
C136 C 0.1756(2) 0.3987(2) 0.4250(3) 0.0684(14) Uani 0.730(6) 1 d DG U P B 1
H13B H 0.1263 0.3541 0.4129 0.082 Uiso 0.730(6) 1 calc R U P B 1
C137 C 0.1723(2) 0.4759(2) 0.4502(3) 0.0706(13) Uani 0.730(6) 1 d DG U P B 1
C138 C 0.2444(3) 0.54125(19) 0.4679(4) 0.0807(16) Uani 0.730(6) 1 d DG U P B 1
H13C H 0.2422 0.5940 0.4851 0.097 Uiso 0.730(6) 1 calc R U P B 1
C139 C 0.3197(2) 0.5294(2) 0.4605(3) 0.0762(16) Uani 0.730(6) 1 d DG U P B 1
H13D H 0.3689 0.5741 0.4726 0.091 Uiso 0.730(6) 1 calc R U P B 1
C140 C 0.0942(4) 0.4887(4) 0.4668(5) 0.0852(17) Uani 0.730(6) 1 d D U P B 1
O141 O 0.0303(3) 0.4290(3) 0.4519(4) 0.0984(16) Uani 0.730(6) 1 d D U P B 1
O142 O 0.0970(3) 0.5588(3) 0.4949(4) 0.1038(17) Uani 0.730(6) 1 d D U P B 1
C34' C 0.3102(7) 0.4444(10) 0.4209(12) 0.073(5) Uiso 0.270(6) 1 d DG U P B 2
C35' C 0.2407(10) 0.3771(7) 0.4074(14) 0.078(4) Uiso 0.270(6) 1 d DG U P B 2
H35B H 0.2474 0.3240 0.4021 0.094 Uiso 0.270(6) 1 calc R U P B 2
C36' C 0.1613(8) 0.3875(6) 0.4017(11) 0.075(4) Uiso 0.270(6) 1 d DG U P B 2
H36B H 0.1138 0.3415 0.3925 0.090 Uiso 0.270(6) 1 calc R U P B 2
C37' C 0.1514(5) 0.4652(7) 0.4095(9) 0.085(4) Uiso 0.270(6) 1 d DG U P B 2
C38' C 0.2209(7) 0.5325(6) 0.4229(8) 0.072(3) Uiso 0.270(6) 1 d DG U P B 2
H38B H 0.2142 0.5856 0.4282 0.086 Uiso 0.270(6) 1 calc R U P B 2
C39' C 0.3003(5) 0.5221(8) 0.4286(8) 0.055(3) Uiso 0.270(6) 1 d DG U P B 2
H39B H 0.3478 0.5681 0.4378 0.067 Uiso 0.270(6) 1 calc R U P B 2
C40' C 0.0609(10) 0.4751(10) 0.4009(11) 0.095(4) Uiso 0.270(6) 1 d D U P B 2
O41' O 0.0094(13) 0.4099(12) 0.4005(15) 0.147(6) Uiso 0.270(6) 1 d D U P B 2
O42' O 0.0543(12) 0.5380(10) 0.4063(12) 0.128(5) Uiso 0.270(6) 1 d D U P B 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 Si3 1.610(3) . ?
O1 Si2 1.617(3) . ?
Si2 C14 1.857(3) . ?
Si2 C24 1.864(3) . ?
Si2 C4 1.868(3) . ?
Si3 C54 1.865(4) . ?
Si3 C34 1.866(3) . ?
Si3 C44 1.873(3) . ?
C4 C9 1.367(5) . ?
C4 C5 1.395(5) . ?
C5 C6 1.386(5) . ?
C6 C7 1.376(6) . ?
C7 C8 1.346(6) . ?
C7 C10 1.503(5) . ?
C8 C9 1.413(6) . ?
C10 O11 1.217(6) . ?
C10 O12 1.280(6) . ?
C14 C15 1.375(6) . ?
C14 C19 1.403(6) . ?
C15 C16 1.387(6) . ?
C16 C17 1.370(7) . ?
C17 C18 1.370(7) . ?
C17 C20 1.497(6) . ?
C18 C19 1.377(6) . ?
C20 O21 1.261(7) . ?
C20 O22 1.271(7) . ?
C24 C25 1.370(6) . ?
C24 C29 1.403(5) . ?
C25 C26 1.389(6) . ?
C26 C27 1.397(6) . ?
C27 C28 1.370(7) . ?
C27 C30 1.499(6) . ?
C28 C29 1.383(6) . ?
C30 O31 1.253(7) . ?
C30 O32 1.253(6) . ?
C34 C35 1.393(5) . ?
C34 C39 1.404(5) . ?
C35 C36 1.386(5) . ?
C36 C37 1.384(6) . ?
C37 C38 1.363(6) . ?
C37 C40 1.499(6) . ?
C38 C39 1.383(5) . ?
C40 O41 1.243(6) . ?
C40 O42 1.267(6) . ?
C44 C49 1.394(5) . ?
C44 C45 1.395(5) . ?
C45 C46 1.387(5) . ?
C46 C47 1.405(6) . ?
C47 C48 1.391(6) . ?
C47 C50 1.491(5) . ?
C48 C49 1.389(6) . ?
C50 O51 1.244(6) . ?
C50 O52 1.257(6) . ?
C54 C55 1.372(6) . ?
C54 C59 1.376(6) . ?
C55 C56 1.385(7) . ?
C56 C57 1.338(8) . ?
C57 C58 1.397(9) . ?
C57 C60 1.495(7) . ?
C58 C59 1.385(7) . ?
C60 O61 1.242(8) . ?
C60 O62 1.288(8) . ?
O71 Si72 1.6191(13) . ?
O71 Si72 1.6191(13) 2_556 ?
Si72 C84 1.862(6) . ?
Si72 C94 1.879(6) . ?
Si72 C74 1.902(3) . ?
Si72 C74' 1.905(17) . ?
C74 C75 1.3900 . ?
C74 C79 1.3900 . ?
C75 C76 1.3900 . ?
C76 C77 1.3900 . ?
C77 C78 1.3900 . ?
C77 C80 1.578(8) . ?
C78 C79 1.3900 . ?
C80 O82 1.209(9) . ?
C80 O81 1.228(9) . ?
C74' C75' 1.3900 . ?
C74' C79' 1.3900 . ?
C75' C76' 1.3900 . ?
C76' C77' 1.3900 . ?
C77' C78' 1.3900 . ?
C77' C80' 1.580(18) . ?
C78' C79' 1.3900 . ?
C80' O82' 1.20(2) . ?
C80' O81' 1.24(2) . ?
C84 C89 1.371(8) . ?
C84 C85 1.386(10) . ?
C85 C86 1.369(11) . ?
C86 C87 1.402(13) . ?
C87 C88 1.372(12) . ?
C87 C90 1.502(15) . ?
C88 C89 1.355(9) . ?
C90 O92 1.116(16) . ?
C90 O91 1.290(15) . ?
C94 C99 1.389(8) . ?
C94 C95 1.397(8) . ?
C95 C96 1.401(10) . ?
C96 C97 1.399(8) . ?
C97 C98 1.374(8) . ?
C97 C100 1.493(9) . ?
C98 C99 1.392(9) . ?
C100 O102 1.213(7) . ?
C100 O101 1.312(7) . ?
O111 Si12 1.6133(9) 2_666 ?
O111 Si12 1.6133(9) . ?
Si12 C134 1.861(3) . ?
Si12 C114 1.862(3) . ?
Si12 C124 1.868(3) . ?
Si12 C34' 1.970(9) . ?
C114 C119 1.366(6) . ?
C114 C115 1.394(5) . ?
C115 C116 1.381(6) . ?
C116 C117 1.365(7) . ?
C117 C118 1.368(7) . ?
C117 C120 1.482(6) . ?
C118 C119 1.379(6) . ?
C120 O121 1.249(7) . ?
C120 O122 1.249(7) . ?
C124 C125 1.396(5) . ?
C124 C129 1.396(5) . ?
C125 C126 1.387(6) . ?
C126 C127 1.394(6) . ?
C127 C128 1.383(6) . ?
C127 C130 1.512(5) . ?
C128 C129 1.396(5) . ?
C130 O132 1.219(5) . ?
C130 O131 1.244(5) . ?
C134 C135 1.3900 . ?
C134 C139 1.3900 . ?
C135 C136 1.3900 . ?
C136 C137 1.3900 . ?
C137 C138 1.3900 . ?
C137 C140 1.505(6) . ?
C138 C139 1.3900 . ?
C140 O141 1.250(8) . ?
C140 O142 1.257(8) . ?
C34' C35' 1.3900 . ?
C34' C39' 1.3900 . ?
C35' C36' 1.3900 . ?
C36' C37' 1.3900 . ?
C37' C38' 1.3900 . ?
C37' C40' 1.567(14) . ?
C38' C39' 1.3900 . ?
C40' O42' 1.115(16) . ?
C40' O41' 1.238(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si3 O1 Si2 170.76(18) . . ?
O1 Si2 C14 108.51(16) . . ?
O1 Si2 C24 109.16(16) . . ?
C14 Si2 C24 108.73(15) . . ?
O1 Si2 C4 107.59(15) . . ?
C14 Si2 C4 111.49(16) . . ?
C24 Si2 C4 111.30(16) . . ?
O1 Si3 C54 106.78(17) . . ?
O1 Si3 C34 108.89(15) . . ?
C54 Si3 C34 111.99(15) . . ?
O1 Si3 C44 106.65(15) . . ?
C54 Si3 C44 110.95(17) . . ?
C34 Si3 C44 111.30(15) . . ?
C9 C4 C5 118.3(3) . . ?
C9 C4 Si2 122.1(3) . . ?
C5 C4 Si2 119.5(3) . . ?
C6 C5 C4 120.5(4) . . ?
C7 C6 C5 120.4(4) . . ?
C8 C7 C6 119.6(4) . . ?
C8 C7 C10 121.8(4) . . ?
C6 C7 C10 118.6(4) . . ?
C7 C8 C9 120.6(4) . . ?
C4 C9 C8 120.4(4) . . ?
O11 C10 O12 124.1(4) . . ?
O11 C10 C7 119.7(4) . . ?
O12 C10 C7 116.2(4) . . ?
C15 C14 C19 117.4(3) . . ?
C15 C14 Si2 121.8(3) . . ?
C19 C14 Si2 120.8(3) . . ?
C14 C15 C16 121.2(4) . . ?
C17 C16 C15 120.4(5) . . ?
C16 C17 C18 119.6(4) . . ?
C16 C17 C20 120.3(4) . . ?
C18 C17 C20 120.1(4) . . ?
C17 C18 C19 120.2(4) . . ?
C18 C19 C14 121.1(4) . . ?
O21 C20 O22 124.4(4) . . ?
O21 C20 C17 118.2(5) . . ?
O22 C20 C17 117.3(5) . . ?
C25 C24 C29 117.9(3) . . ?
C25 C24 Si2 122.8(3) . . ?
C29 C24 Si2 119.1(3) . . ?
C24 C25 C26 122.0(4) . . ?
C25 C26 C27 119.1(4) . . ?
C28 C27 C26 119.8(4) . . ?
C28 C27 C30 120.7(4) . . ?
C26 C27 C30 119.4(4) . . ?
C27 C28 C29 120.4(4) . . ?
C28 C29 C24 120.8(4) . . ?
O31 C30 O32 124.8(4) . . ?
O31 C30 C27 116.8(4) . . ?
O32 C30 C27 118.4(4) . . ?
C35 C34 C39 118.0(3) . . ?
C35 C34 Si3 119.8(2) . . ?
C39 C34 Si3 122.0(3) . . ?
C36 C35 C34 120.9(3) . . ?
C37 C36 C35 119.8(4) . . ?
C38 C37 C36 120.3(4) . . ?
C38 C37 C40 120.2(4) . . ?
C36 C37 C40 119.5(4) . . ?
C37 C38 C39 120.5(4) . . ?
C38 C39 C34 120.5(4) . . ?
O41 C40 O42 124.8(4) . . ?
O41 C40 C37 118.7(5) . . ?
O42 C40 C37 116.4(4) . . ?
C49 C44 C45 118.7(3) . . ?
C49 C44 Si3 121.5(3) . . ?
C45 C44 Si3 119.8(3) . . ?
C46 C45 C44 120.9(4) . . ?
C45 C46 C47 119.6(3) . . ?
C48 C47 C46 120.0(3) . . ?
C48 C47 C50 120.5(4) . . ?
C46 C47 C50 119.5(4) . . ?
C49 C48 C47 119.5(4) . . ?
C48 C49 C44 121.3(4) . . ?
O51 C50 O52 124.9(4) . . ?
O51 C50 C47 118.1(4) . . ?
O52 C50 C47 117.1(4) . . ?
C55 C54 C59 116.7(4) . . ?
C55 C54 Si3 123.8(3) . . ?
C59 C54 Si3 119.5(3) . . ?
C54 C55 C56 122.2(5) . . ?
C57 C56 C55 120.9(5) . . ?
C56 C57 C58 118.6(5) . . ?
C56 C57 C60 122.3(6) . . ?
C58 C57 C60 119.1(5) . . ?
C59 C58 C57 119.9(5) . . ?
C54 C59 C58 121.5(5) . . ?
O61 C60 O62 125.4(5) . . ?
O61 C60 C57 118.9(5) . . ?
O62 C60 C57 115.7(6) . . ?
Si72 O71 Si72 180.0 . 2_556 ?
O71 Si72 C84 108.03(18) . . ?
O71 Si72 C94 108.78(18) . . ?
C84 Si72 C94 112.6(3) . . ?
O71 Si72 C74 109.46(18) . . ?
C84 Si72 C74 108.7(3) . . ?
C94 Si72 C74 109.2(3) . . ?
O71 Si72 C74' 111.7(18) . . ?
C84 Si72 C74' 101.5(16) . . ?
C94 Si72 C74' 113.9(18) . . ?
C75 C74 C79 120.0 . . ?
C75 C74 Si72 121.9(3) . . ?
C79 C74 Si72 118.1(3) . . ?
C76 C75 C74 120.0 . . ?
C77 C76 C75 120.0 . . ?
C76 C77 C78 120.0 . . ?
C76 C77 C80 118.6(4) . . ?
C78 C77 C80 121.4(4) . . ?
C79 C78 C77 120.0 . . ?
C78 C79 C74 120.0 . . ?
O82 C80 O81 129.3(8) . . ?
O82 C80 C77 113.9(6) . . ?
O81 C80 C77 116.4(7) . . ?
C75' C74' C79' 120.0 . . ?
C75' C74' Si72 104(3) . . ?
C79' C74' Si72 136(3) . . ?
C76' C75' C74' 120.0 . . ?
C75' C76' C77' 120.0 . . ?
C78' C77' C76' 120.0 . . ?
C78' C77' C80' 121.1(18) . . ?
C76' C77' C80' 116.7(18) . . ?
C77' C78' C79' 120.0 . . ?
C78' C79' C74' 120.0 . . ?
O82' C80' O81' 125(3) . . ?
O82' C80' C77' 116(3) . . ?
O81' C80' C77' 119(3) . . ?
C89 C84 C85 117.9(7) . . ?
C89 C84 Si72 125.5(5) . . ?
C85 C84 Si72 116.3(5) . . ?
C86 C85 C84 120.4(8) . . ?
C85 C86 C87 120.1(9) . . ?
C88 C87 C86 119.3(8) . . ?
C88 C87 C90 123.1(10) . . ?
C86 C87 C90 117.6(11) . . ?
C89 C88 C87 119.1(8) . . ?
C88 C89 C84 123.1(7) . . ?
O92 C90 O91 120.3(15) . . ?
O92 C90 C87 119.0(14) . . ?
O91 C90 C87 120.6(14) . . ?
C99 C94 C95 118.0(6) . . ?
C99 C94 Si72 121.4(4) . . ?
C95 C94 Si72 120.2(4) . . ?
C94 C95 C96 120.6(6) . . ?
C97 C96 C95 120.5(6) . . ?
C98 C97 C96 118.5(6) . . ?
C98 C97 C100 119.7(5) . . ?
C96 C97 C100 121.7(5) . . ?
C97 C98 C99 121.1(5) . . ?
C94 C99 C98 121.2(5) . . ?
O102 C100 O101 124.2(6) . . ?
O102 C100 C97 121.2(5) . . ?
O101 C100 C97 114.5(5) . . ?
Si12 O111 Si12 180.0 2_666 . ?
O111 Si12 C134 107.71(17) . . ?
O111 Si12 C114 108.23(12) . . ?
C134 Si12 C114 111.2(2) . . ?
O111 Si12 C124 108.19(12) . . ?
C134 Si12 C124 111.79(18) . . ?
C114 Si12 C124 109.63(15) . . ?
O111 Si12 C34' 115.3(5) . . ?
C114 Si12 C34' 105.7(6) . . ?
C124 Si12 C34' 109.7(5) . . ?
C119 C114 C115 117.6(3) . . ?
C119 C114 Si12 121.4(3) . . ?
C115 C114 Si12 121.0(3) . . ?
C116 C115 C114 121.3(4) . . ?
C117 C116 C115 119.3(4) . . ?
C116 C117 C118 120.2(4) . . ?
C116 C117 C120 119.1(4) . . ?
C118 C117 C120 120.7(5) . . ?
C117 C118 C119 120.0(4) . . ?
C114 C119 C118 121.3(4) . . ?
O121 C120 O122 122.7(5) . . ?
O121 C120 C117 119.4(5) . . ?
O122 C120 C117 117.9(5) . . ?
C125 C124 C129 117.7(3) . . ?
C125 C124 Si12 121.1(3) . . ?
C129 C124 Si12 121.1(3) . . ?
C126 C125 C124 121.5(4) . . ?
C125 C126 C127 119.7(4) . . ?
C128 C127 C126 119.9(3) . . ?
C128 C127 C130 120.3(3) . . ?
C126 C127 C130 119.8(4) . . ?
C127 C128 C129 119.8(4) . . ?
C128 C129 C124 121.3(3) . . ?
O132 C130 O131 124.6(4) . . ?
O132 C130 C127 118.7(4) . . ?
O131 C130 C127 116.7(4) . . ?
C135 C134 C139 120.0 . . ?
C135 C134 Si12 120.6(2) . . ?
C139 C134 Si12 119.3(2) . . ?
C136 C135 C134 120.0 . . ?
C135 C136 C137 120.0 . . ?
C136 C137 C138 120.0 . . ?
C136 C137 C140 120.8(3) . . ?
C138 C137 C140 118.9(3) . . ?
C139 C138 C137 120.0 . . ?
C138 C139 C134 120.0 . . ?
O141 C140 O142 123.9(5) . . ?
O141 C140 C137 118.2(5) . . ?
O142 C140 C137 117.9(5) . . ?
C35' C34' C39' 120.0 . . ?
C35' C34' Si12 123.5(8) . . ?
C39' C34' Si12 116.5(8) . . ?
C34' C35' C36' 120.0 . . ?
C37' C36' C35' 120.0 . . ?
C36' C37' C38' 120.0 . . ?
C36' C37' C40' 118.9(9) . . ?
C38' C37' C40' 121.1(9) . . ?
C39' C38' C37' 120.0 . . ?
C38' C39' C34' 120.0 . . ?
O42' C40' O41' 129.4(19) . . ?
O42' C40' C37' 117.7(15) . . ?
O41' C40' C37' 112.0(15) . . ?

_refine_diff_density_max         0.657
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.058


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_IMP19
_database_code_depnum_ccdc_archive 'CCDC 1566037'
_audit_update_record             
;
2017-08-01 deposited with the CCDC.
2017-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013

#Dr. Robert Davies / A. Zammit
#Refcode:- AZ-13a

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2548(9)
_cell_length_b                   12.8569(9)
_cell_length_c                   14.9698(10)
_cell_angle_alpha                112.029(5)
_cell_angle_beta                 93.340(4)
_cell_angle_gamma                105.787(3)
_cell_volume                     2069.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    37337
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Blade
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.257
_shelx_estimated_absorpt_T_min   0.736
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_process_details   
;
Rigaku CrystalClear-SM Expert 3.1 b27
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_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_reflns_number            40557
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.985
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9473
_reflns_number_gt                8338
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
Rigaku CrystalClear-SM Expert 3.1 b27
;
_computing_cell_refinement       
;
Rigaku CrystalClear-SM Expert 3.1 b27
;
_computing_data_reduction        
;
Rigaku CrystalClear-SM Expert 3.1 b27
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX (Farrugia, 1998)'

_refine_special_details          
;
 The internal solvent water and DMF are highly disordered. They are modelled
 over 2 or 3 different sites, with all these atoms left isotropic. For the
 DMF geometrical restraints (SAME) have been used and for all displacement 
 restraints (RIGU and SIMU) have ben used. Due to the disorder, it was not 
 possible to locate the hydrogen atoms of the water molecules, however they have
 been included in the formula.
 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1109P)²+4.3015P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9473
_refine_ls_number_parameters     538
_refine_ls_number_restraints     962
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1826
_refine_ls_wR_factor_gt          0.1758
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
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_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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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) . . . . ?

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

_refine_diff_density_max         1.620
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.119

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_IMP18
_database_code_depnum_ccdc_archive 'CCDC 1566036'
_audit_update_record             
;
2017-08-01 deposited with the CCDC.
2017-09-21 downloaded from the CCDC.
;
_audit_creation_date             2017-07-10
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.07.04 svn.r3439 for OlexSys, GUI svn.r5361)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H24 O16 Si2 Zn3, 7(C3 H7 N O)'
_chemical_formula_sum            'C63 H73 N7 O23 Si2 Zn3'
_chemical_formula_weight         1548.57
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H24 Si2O13Zn3 (C3H7NO)4'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           26
_space_group_name_H-M_alt        'P m c 21'
_space_group_name_Hall           'P 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, z'
'x, -y, z+1/2'

_cell_length_a                   13.2462(5)
_cell_length_b                   27.7134(10)
_cell_length_c                   24.5341(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9006.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21610
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4670
_cell_measurement_theta_min      2.2010
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            72588
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.537
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00  73.00   1.00  120.00    --  -17.00  18.00-120.00  151
  2  ω    -87.00  22.00   1.00  120.00    --  -17.00 -72.00 -90.00  109
  3  ω    -87.00 -17.00   1.00  120.00    --  -17.00 -72.00  60.00   70
  4  ω    -75.00  -7.00   1.00  120.00    --  -17.00 -72.00-180.00   68
  5  ω    -66.00 -34.00   1.00  120.00    --  -17.00 -72.00   0.00   32
;
_diffrn_measurement_device       'four-circle κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ equipped with HF Varimax confocal mirrors and an AFC12 goniometer and HG Saturn 724+ detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0534660000
_diffrn_orient_matrix_UB_12      -0.0001032000
_diffrn_orient_matrix_UB_13      -0.0012353000
_diffrn_orient_matrix_UB_21      0.0005404000
_diffrn_orient_matrix_UB_22      -0.0248237000
_diffrn_orient_matrix_UB_23      -0.0069787000
_diffrn_orient_matrix_UB_31      -0.0022253000
_diffrn_orient_matrix_UB_32      -0.0062067000
_diffrn_orient_matrix_UB_33      0.0280530000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                10870
_reflns_number_total             16230
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.099
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     950
_refine_ls_number_reflns         16230
_refine_ls_number_restraints     2450
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0870
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1788P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2269
_refine_ls_wR_factor_ref         0.2552
_refine_special_details          
;Solvent masking was applied. 
 Various geometrical (FLAT, SADI, SAME) and displacement (RIGU, SIMU, DELU) restraints were employed, along with geometrical (AFIX for benzene rings) and displacement (EADP for a few overlapping atoms) constriants.  
 Lower symmetry settings were also investigated, but all retained the observed disorder thus stayed with the given space group
 Refined as a 2-component inversion twin.,SQUEEZE
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.51(3)
 0.49(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C38-C42 \\sim C40-C42 \\sim C31-C35 \\sim C33-C35 \\sim C3-C7 \\sim C5-C7
 with sigma of 0.02
 C3-C7 \\sim C5-C7 \\sim C24-C28 \\sim C26-C28 \\sim C17-C21 \\sim C19-C21
\\sim C10-C14 \\sim C12-C14
 with sigma of 0.02
 C138-C142 \\sim C140-C142 \\sim C131-C135 \\sim C133-C135 \\sim C103-C107
\\sim C105-C107
 with sigma of 0.02
 C124-C128 \\sim C126-C128 \\sim C117-C121 \\sim C119-C121 \\sim C110-C114
\\sim C112-C114
 with sigma of 0.02
4. Restrained planarity
 C1, C2, C3, C4, C5, C6, C7, Si1
 with sigma of 0.01
 C8, C9, C10, C11, C12, C13, C14, Si1
 with sigma of 0.01
 C15, C16, C17, C18, C19, C20, C21, Si1
 with sigma of 0.01
 C22, C23, C24, C25, C26, C27, C28, Si2
 with sigma of 0.01
 C29, C30, C31, C32, C33, C34, C35, Si2
 with sigma of 0.01
 C36, C37, C38, C39, C40, C41, C42, Si2
 with sigma of 0.01
 C101, C102, C103, C104, C105, C106, C107, Si11
 with sigma of 0.01
 C108, C109, C110, C111, C112, C113, C114, Si11
 with sigma of 0.01
 C115, C116, C117, C118, C119, C120, C121, Si11
 with sigma of 0.01
 C122, C123, C124, C125, C126, C127, C128, Si12
 with sigma of 0.01
 C129, C130, C131, C132, C133, C134, C135, Si12
 with sigma of 0.01
 C136, C137, C138, C139, C140, C141, C142, Si12
 with sigma of 0.01
5. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04
Uanis(O9) = Uanis(O13)
Uanis(O104) = Uanis(O105)
7. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
8. Same fragment restrains
{C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17,
C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29, C30, C31, C32, C33,
C34, C35, C36, C37, C38, C39, C40, C41, C42, O1, O2, O3, O4, O5, O6, O7, O8,
O9, O10, O11, O12, O13, Si1, Si2} sigma for 1-2: 0.02, 1-3: 0.04
as
{C101, C102, C103, C104, C105, C106, C107, C108, C109, C110, C111, C112, C113,
C114, C115, C116, C117, C118, C119, C120, C121, C122, C123, C124, C125, C126,
C127, C128, C129, C130, C131, C132, C133, C134, C135, C136, C137, C138, C139,
C140, C141, C142, O101, O102, O103, O104, O105, O106, O107, O108, O109, O110,
O111, O112, O113, Si11, Si12}
9. Others
 Fixed Sof: Zn11(0.5) Zn12(0.5) O51(0.5) O52(0.5) C1(0.5) C2(0.5) H2(0.5)
 C3(0.5) H3(0.5) C4(0.5) C5(0.5) H5(0.5) C6(0.5) H6(0.5) C7(0.5) C8(0.5)
 C9(0.5) H9(0.5) C10(0.5) H10(0.5) C11(0.5) C12(0.5) H12(0.5) C13(0.5) H13(0.5)
 C14(0.5) C15(0.5) C16(0.5) H16(0.5) C17(0.5) H17(0.5) C18(0.5) C19(0.5)
 H19(0.5) C20(0.5) H20(0.5) C21(0.5) C22(0.5) C23(0.5) H23(0.5) C24(0.5)
 H24(0.5) C25(0.5) C26(0.5) H26(0.5) C27(0.5) H27(0.5) C28(0.5) C29(0.5)
 C30(0.5) H30(0.5) C31(0.5) H31(0.5) C32(0.5) C33(0.5) H33(0.5) C34(0.5)
 H34(0.5) C35(0.5) C36(0.5) C37(0.5) H37(0.5) C38(0.5) H38(0.5) C39(0.5)
 C40(0.5) H40(0.5) C41(0.5) H41(0.5) C42(0.5) O1(0.5) O2(0.5) O3(0.5) O4(0.5)
 O5(0.5) O6(0.5) O7(0.5) O8(0.5) O9(0.5) O10(0.5) O11(0.5) O12(0.5) O13(0.5)
 Si1(0.5) Si2(0.5) C101(0.5) C102(0.5) H102(0.5) C103(0.5) H103(0.5) C104(0.5)
 C105(0.5) H105(0.5) C106(0.5) H106(0.5) C107(0.5) C108(0.5) C109(0.5)
 H109(0.5) C110(0.5) H110(0.5) C111(0.5) C112(0.5) H112(0.5) C113(0.5)
 H113(0.5) C114(0.5) C115(0.5) C116(0.5) H116(0.5) C117(0.5) H117(0.5)
 C118(0.5) C119(0.5) H119(0.5) C120(0.5) H120(0.5) C121(0.5) C122(0.5)
 C123(0.5) H123(0.5) C124(0.5) H124(0.5) C125(0.5) C126(0.5) H126(0.5)
 C127(0.5) H127(0.5) C128(0.5) C129(0.5) C130(0.5) H130(0.5) C131(0.5)
 H131(0.5) C132(0.5) C133(0.5) H133(0.5) C134(0.5) H134(0.5) C135(0.5)
 C136(0.5) C137(0.5) H137(0.5) C138(0.5) H138(0.5) C139(0.5) C140(0.5)
 H140(0.5) C141(0.5) H141(0.5) C142(0.5) O101(0.5) O102(0.5) O103(0.5)
 O104(0.5) O105(0.5) O106(0.5) O107(0.5) O108(0.5) O109(0.5) O110(0.5)
 O111(0.5) O112(0.5) O113(0.5) Si11(0.5) Si12(0.5)
10.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26), C27(H27),
  C30(H30), C31(H31), C33(H33), C34(H34), C37(H37), C38(H38), C40(H40),
 C41(H41), C102(H102), C103(H103), C105(H105), C106(H106), C109(H109),
 C110(H110), C112(H112), C113(H113), C116(H116), C117(H117), C119(H119),
 C120(H120), C123(H123), C124(H124), C126(H126), C127(H127), C130(H130),
 C131(H131), C133(H133), C134(H134), C137(H137), C138(H138), C140(H140),
 C141(H141)
10.b Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C8(C9,C10,C11,C12,C13), C15(C16,C17,C18,C19,C20), C22(C23,
 C24,C25,C26,C27), C29(C30,C31,C32,C33,C34), C36(C37,C38,C39,C40,C41),
 C101(C102,C103,C104,C105,C106), C108(C109,C110,C111,C112,C113), C115(C116,C117,
 C118,C119,C120), C122(C123,C124,C125,C126,C127), C129(C130,C131,C132,C133,
 C134), C136(C137,C138,C139,C140,C141)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
O41 O 0.0000 0.5582(4) 0.2843(6) 0.102(4) Uani 1 2 d S TU P . .
O42 O 0.0000 0.3094(4) 0.2497(5) 0.085(3) Uani 1 2 d S TU P . .
O43 O 0.2466(6) 0.2503(4) 0.7830(6) 0.130(4) Uani 1 1 d . U . . .
Zn1 Zn 0.0000 0.48374(5) 0.27676(6) 0.0543(4) Uani 1 2 d S TU P . .
Zn2 Zn 0.0000 0.37706(6) 0.26648(7) 0.0611(5) Uani 1 2 d S TU P B .
Zn3 Zn 0.38648(11) 0.25035(5) 0.78771(6) 0.0749(4) Uani 1 1 d . U . . .
Zn11 Zn 0.0546(4) -0.01661(15) 0.79680(18) 0.1341(16) Uani 0.5 1 d . U . A -1
Zn12 Zn 0.0550(4) -0.12191(16) 0.8088(2) 0.1472(19) Uani 0.5 1 d . U . A -1
O51 O 0.0498(19) 0.0507(8) 0.7824(12) 0.181(11) Uani 0.5 1 d . U . A -1
O52 O 0.0353(10) -0.1981(6) 0.8358(8) 0.098(5) Uani 0.5 1 d . U . A -1
C1 C 0.3853(7) 0.4279(5) 0.4550(4) 0.058(4) Uani 0.5 1 d D U . B -1
C2 C 0.3116(9) 0.4636(4) 0.4549(5) 0.064(4) Uani 0.5 1 d DG U . B -1
H2 H 0.3176 0.4905 0.4787 0.077 Uiso 0.5 1 calc R . . B -1
C3 C 0.2292(9) 0.4600(5) 0.4201(6) 0.074(5) Uani 0.5 1 d DG U . B -1
H3 H 0.1789 0.4844 0.4201 0.089 Uiso 0.5 1 calc R . . B -1
C4 C 0.2205(8) 0.4206(5) 0.3853(4) 0.066(5) Uani 0.5 1 d DG U . B -1
C5 C 0.2941(11) 0.3849(4) 0.3854(5) 0.073(5) Uani 0.5 1 d DG U . B -1
H5 H 0.2881 0.3580 0.3616 0.087 Uiso 0.5 1 calc R . . B -1
C6 C 0.3765(9) 0.3885(5) 0.4202(5) 0.078(5) Uani 0.5 1 d DG U . B -1
H6 H 0.4268 0.3641 0.4202 0.094 Uiso 0.5 1 calc R . . B -1
C7 C 0.1332(13) 0.4150(8) 0.3465(7) 0.077(5) Uani 0.5 1 d D U . B -1
C8 C 0.4931(16) 0.3898(2) 0.5597(2) 0.053(3) Uani 0.5 1 d D U . B -1
C9 C 0.4062(14) 0.3681(5) 0.5799(6) 0.042(4) Uani 0.5 1 d DG U . B -1
H9 H 0.3434 0.3730 0.5621 0.050 Uiso 0.5 1 calc R . . B -1
C10 C 0.4113(14) 0.3392(5) 0.6261(6) 0.044(4) Uani 0.5 1 d DG U . B -1
H10 H 0.3519 0.3244 0.6399 0.052 Uiso 0.5 1 calc R . . B -1
C11 C 0.5033(16) 0.3320(3) 0.6522(3) 0.058(3) Uani 0.5 1 d DG U . B -1
C12 C 0.5902(14) 0.3537(6) 0.6320(7) 0.054(5) Uani 0.5 1 d DG U . B -1
H12 H 0.6531 0.3488 0.6498 0.065 Uiso 0.5 1 calc R . . B -1
C13 C 0.5851(14) 0.3826(5) 0.5857(7) 0.068(7) Uani 0.5 1 d DG U . B -1
H13 H 0.6445 0.3975 0.5719 0.082 Uiso 0.5 1 calc R . . B -1
C14 C 0.509(2) 0.3019(4) 0.7014(4) 0.066(4) Uani 0.5 1 d D U . B -1
C15 C 0.6090(6) 0.4251(5) 0.4517(3) 0.059(5) Uani 0.5 1 d D U . B -1
C16 C 0.6603(9) 0.3824(4) 0.4406(5) 0.056(4) Uani 0.5 1 d DG U . B -1
H16 H 0.6395 0.3531 0.4573 0.067 Uiso 0.5 1 calc R . . B -1
C17 C 0.7421(8) 0.3826(4) 0.4052(5) 0.057(4) Uani 0.5 1 d DG U . B -1
H17 H 0.7772 0.3535 0.3976 0.069 Uiso 0.5 1 calc R . . B -1
C18 C 0.7727(7) 0.4255(4) 0.3807(4) 0.060(5) Uani 0.5 1 d DG U . B -1
C19 C 0.7214(9) 0.4681(4) 0.3918(5) 0.061(4) Uani 0.5 1 d DG U . B -1
H19 H 0.7423 0.4974 0.3751 0.073 Uiso 0.5 1 calc R . . B -1
C20 C 0.6396(9) 0.4679(4) 0.4273(5) 0.067(4) Uani 0.5 1 d DG U . B -1
H20 H 0.6045 0.4971 0.4349 0.081 Uiso 0.5 1 calc R . . B -1
C21 C 0.8591(11) 0.4277(7) 0.3422(6) 0.053(4) Uani 0.5 1 d D U . B -1
C22 C 0.3925(8) 0.5475(5) 0.5927(3) 0.061(4) Uani 0.5 1 d D U . B -1
C23 C 0.3601(10) 0.5072(4) 0.6215(5) 0.068(5) Uani 0.5 1 d DG U . B -1
H23 H 0.3929 0.4770 0.6165 0.082 Uiso 0.5 1 calc R . . B -1
C24 C 0.2798(10) 0.5110(4) 0.6577(5) 0.066(5) Uani 0.5 1 d DG U . B -1
H24 H 0.2576 0.4835 0.6774 0.079 Uiso 0.5 1 calc R . . B -1
C25 C 0.2318(8) 0.5552(5) 0.6650(5) 0.072(5) Uani 0.5 1 d DG U . B -1
C26 C 0.2642(9) 0.5955(4) 0.6362(5) 0.052(4) Uani 0.5 1 d DG U . B -1
H26 H 0.2314 0.6256 0.6412 0.062 Uiso 0.5 1 calc R . . B -1
C27 C 0.3446(9) 0.5916(4) 0.6000(5) 0.046(4) Uani 0.5 1 d DG U . B -1
H27 H 0.3667 0.6191 0.5803 0.055 Uiso 0.5 1 calc R . . B -1
C28 C 0.1450(13) 0.5590(8) 0.7044(7) 0.078(5) Uani 0.5 1 d D U . B -1
C29 C 0.494(2) 0.5803(2) 0.4868(2) 0.060(3) Uani 0.5 1 d D U . B -1
C30 C 0.4008(19) 0.5915(7) 0.4646(7) 0.060(5) Uani 0.5 1 d DG U . B -1
H30 H 0.3412 0.5779 0.4796 0.072 Uiso 0.5 1 calc R . . B -1
C31 C 0.3944(12) 0.6227(7) 0.4203(7) 0.048(4) Uani 0.5 1 d DG U . B -1
H31 H 0.3303 0.6304 0.4051 0.058 Uiso 0.5 1 calc R . . B -1
C32 C 0.4815(10) 0.6426(3) 0.3982(3) 0.038(4) Uani 0.5 1 d DG U . B -1
C33 C 0.5752(10) 0.6314(8) 0.4204(7) 0.060(6) Uani 0.5 1 d DG U . B -1
H33 H 0.6348 0.6451 0.4054 0.072 Uiso 0.5 1 calc R . . B -1
C34 C 0.5817(17) 0.6003(8) 0.4647(7) 0.066(6) Uani 0.5 1 d DG U . B -1
H34 H 0.6457 0.5926 0.4799 0.080 Uiso 0.5 1 calc R . . B -1
C35 C 0.4762(9) 0.6763(4) 0.3515(5) 0.045(4) Uani 0.5 1 d D U . B -1
C36 C 0.6158(8) 0.5455(6) 0.5904(4) 0.064(4) Uani 0.5 1 d D U . B -1
C37 C 0.6841(11) 0.5081(5) 0.5985(6) 0.091(6) Uani 0.5 1 d DG U . B -1
H37 H 0.6738 0.4779 0.5812 0.109 Uiso 0.5 1 calc R . . B -1
C38 C 0.7674(10) 0.5150(6) 0.6321(7) 0.093(6) Uani 0.5 1 d DG U . B -1
H38 H 0.8141 0.4894 0.6377 0.112 Uiso 0.5 1 calc R . . B -1
C39 C 0.7825(9) 0.5592(6) 0.6575(6) 0.087(6) Uani 0.5 1 d DG U . B -1
C40 C 0.7142(13) 0.5966(5) 0.6493(8) 0.098(7) Uani 0.5 1 d DG U . B -1
H40 H 0.7244 0.6269 0.6667 0.117 Uiso 0.5 1 calc R . . B -1
C41 C 0.6308(11) 0.5898(6) 0.6158(7) 0.087(7) Uani 0.5 1 d DG U . B -1
H41 H 0.5842 0.6153 0.6102 0.105 Uiso 0.5 1 calc R . . B -1
C42 C 0.8737(14) 0.5659(9) 0.6941(9) 0.084(6) Uani 0.5 1 d D U . B -1
O1 O 0.4854(16) 0.4832(3) 0.5239(4) 0.053(4) Uani 0.5 1 d D U . B -1
O2 O 0.1216(10) 0.4654(5) 0.3187(5) 0.060(3) Uani 0.5 1 d D U . B -1
O3 O 0.0795(11) 0.3809(6) 0.3293(7) 0.061(3) Uani 0.5 1 d D U . B -1
O4 O 0.405(2) 0.2996(10) 0.7246(13) 0.072(5) Uani 0.5 1 d D U . B -1
O5 O 0.5756(19) 0.2858(8) 0.7214(12) 0.060(5) Uani 0.5 1 d D U . B -1
O6 O 0.8743(10) 0.3801(6) 0.3247(7) 0.064(4) Uani 0.5 1 d D U . B -1
O7 O 0.9209(11) 0.4597(6) 0.3452(7) 0.070(4) Uani 0.5 1 d D U . B -1
O8 O 0.1291(15) 0.5256(7) 0.7361(7) 0.086(5) Uani 0.5 1 d D U . B -1
O9 O 0.1113(13) 0.6029(9) 0.7178(11) 0.059(4) Uani 0.5 1 d D U . B -1
O10 O 0.3889(11) 0.6925(7) 0.3355(7) 0.064(5) Uani 0.5 1 d D U . B -1
O11 O 0.5676(10) 0.6923(6) 0.3346(7) 0.058(5) Uani 0.5 1 d D U . B -1
O12 O 0.9088(15) 0.5248(8) 0.7112(8) 0.093(5) Uani 0.5 1 d D U . B -1
O13 O 0.8963(13) 0.6051(9) 0.7032(12) 0.059(4) Uani 0.5 1 d D U . B -1
Si1 Si 0.4955(13) 0.42981(15) 0.49900(15) 0.0517(12) Uani 0.5 1 d D U . B -1
Si2 Si 0.5004(16) 0.53851(15) 0.54613(14) 0.0570(10) Uani 0.5 1 d D U . B -1
C101 C 0.4464(12) -0.0738(7) 0.6214(7) 0.141(6) Uani 0.5 1 d D U . A -1
C102 C 0.3629(16) -0.0444(7) 0.6129(7) 0.150(8) Uani 0.5 1 d DG U . A -1
H102 H 0.3620 -0.0226 0.5831 0.179 Uiso 0.5 1 calc R . . A -1
C103 C 0.2807(14) -0.0470(7) 0.6480(8) 0.158(8) Uani 0.5 1 d DG U . A -1
H103 H 0.2236 -0.0269 0.6421 0.190 Uiso 0.5 1 calc R . . A -1
C104 C 0.2820(13) -0.0790(6) 0.6916(7) 0.160(8) Uani 0.5 1 d DG U . A -1
C105 C 0.3655(16) -0.1084(7) 0.7002(8) 0.172(9) Uani 0.5 1 d DG U . A -1
H105 H 0.3664 -0.1302 0.7300 0.207 Uiso 0.5 1 calc R . . A -1
C106 C 0.4477(13) -0.1058(7) 0.6651(9) 0.171(9) Uani 0.5 1 d DG U . A -1
H106 H 0.5048 -0.1259 0.6709 0.205 Uiso 0.5 1 calc R . . A -1
C107 C 0.1945(18) -0.0826(9) 0.7304(10) 0.147(7) Uani 0.5 1 d D U . A -1
C108 C 0.5491(15) -0.1097(3) 0.5157(4) 0.147(7) Uani 0.5 1 d D U . A -1
C109 C 0.4564(12) -0.1251(6) 0.4957(6) 0.139(8) Uani 0.5 1 d DG U . A -1
H109 H 0.3959 -0.1162 0.5138 0.167 Uiso 0.5 1 calc R . . A -1
C110 C 0.4523(11) -0.1535(6) 0.4490(7) 0.123(7) Uani 0.5 1 d DG U . A -1
H110 H 0.3889 -0.1640 0.4353 0.147 Uiso 0.5 1 calc R . . A -1
C111 C 0.5409(13) -0.1665(4) 0.4224(4) 0.108(6) Uani 0.5 1 d DG U . A -1
C112 C 0.6336(11) -0.1511(7) 0.4425(7) 0.137(8) Uani 0.5 1 d DG U . A -1
H112 H 0.6941 -0.1600 0.4243 0.164 Uiso 0.5 1 calc R . . A -1
C113 C 0.6377(12) -0.1227(7) 0.4891(7) 0.152(9) Uani 0.5 1 d DG U . A -1
H113 H 0.7011 -0.1122 0.5028 0.182 Uiso 0.5 1 calc R . . A -1
C114 C 0.539(2) -0.1970(6) 0.3721(7) 0.119(8) Uani 0.5 1 d D U . A -1
C115 C 0.6679(11) -0.0780(7) 0.6251(5) 0.137(6) Uani 0.5 1 d D U . A -1
C116 C 0.6953(15) -0.0354(6) 0.6511(8) 0.148(8) Uani 0.5 1 d DG U . A -1
H116 H 0.6587 -0.0065 0.6442 0.178 Uiso 0.5 1 calc R . . A -1
C117 C 0.7764(17) -0.0349(5) 0.6871(9) 0.162(8) Uani 0.5 1 d DG U . A -1
H117 H 0.7951 -0.0058 0.7048 0.195 Uiso 0.5 1 calc R . . A -1
C118 C 0.8299(13) -0.0771(6) 0.6972(7) 0.168(8) Uani 0.5 1 d DG U . A -1
C119 C 0.8025(15) -0.1197(5) 0.6712(8) 0.147(7) Uani 0.5 1 d DG U . A -1
H119 H 0.8391 -0.1486 0.6781 0.177 Uiso 0.5 1 calc R . . A -1
C120 C 0.7215(14) -0.1202(6) 0.6352(7) 0.130(6) Uani 0.5 1 d DG U . A -1
H120 H 0.7028 -0.1493 0.6175 0.157 Uiso 0.5 1 calc R . . A -1
C121 C 0.9163(19) -0.0767(9) 0.7358(10) 0.182(10) Uani 0.5 1 d D U . A -1
C122 C 0.6683(10) 0.0453(7) 0.4859(4) 0.144(6) Uani 0.5 1 d D U . A -1
C123 C 0.6900(13) 0.0899(6) 0.4628(8) 0.144(8) Uani 0.5 1 d DG U . A -1
H123 H 0.6461 0.1165 0.4688 0.173 Uiso 0.5 1 calc R . . A -1
C124 C 0.7760(15) 0.0956(5) 0.4310(8) 0.142(8) Uani 0.5 1 d DG U . A -1
H124 H 0.7909 0.1261 0.4152 0.171 Uiso 0.5 1 calc R . . A -1
C125 C 0.8403(12) 0.0567(6) 0.4223(6) 0.147(8) Uani 0.5 1 d DG U . A -1
C126 C 0.8185(14) 0.0121(6) 0.4453(9) 0.158(9) Uani 0.5 1 d DG U . A -1
H126 H 0.8624 -0.0145 0.4393 0.190 Uiso 0.5 1 calc R . . A -1
C127 C 0.7325(15) 0.0064(6) 0.4771(8) 0.154(8) Uani 0.5 1 d DG U . A -1
H127 H 0.7176 -0.0241 0.4929 0.185 Uiso 0.5 1 calc R . . A -1
C128 C 0.9333(17) 0.0617(8) 0.3879(9) 0.140(8) Uani 0.5 1 d D U . A -1
C129 C 0.4453(11) 0.0527(10) 0.4793(6) 0.176(7) Uani 0.5 1 d D U . A -1
C130 C 0.4078(17) 0.0125(8) 0.4521(10) 0.194(10) Uani 0.5 1 d DG U . A -1
H130 H 0.4364 -0.0185 0.4587 0.233 Uiso 0.5 1 calc R . . A -1
C131 C 0.3287(19) 0.0174(8) 0.4154(11) 0.209(10) Uani 0.5 1 d DG U . A -1
H131 H 0.3031 -0.0100 0.3968 0.251 Uiso 0.5 1 calc R . . A -1
C132 C 0.2869(15) 0.0627(9) 0.4058(8) 0.210(10) Uani 0.5 1 d DG U . A -1
C133 C 0.324(2) 0.1029(7) 0.4329(11) 0.224(11) Uani 0.5 1 d DG U . A -1
H133 H 0.2957 0.1338 0.4264 0.269 Uiso 0.5 1 calc R . . A -1
C134 C 0.4035(19) 0.0979(9) 0.4697(10) 0.204(10) Uani 0.5 1 d DG U . A -1
H134 H 0.4290 0.1254 0.4882 0.245 Uiso 0.5 1 calc R . . A -1
C135 C 0.202(2) 0.0650(11) 0.3659(11) 0.198(10) Uani 0.5 1 d D U . A -1
C136 C 0.5463(13) 0.0826(3) 0.5873(4) 0.128(6) Uani 0.5 1 d D U . A -1
C137 C 0.4534(11) 0.0896(5) 0.6125(6) 0.118(7) Uani 0.5 1 d DG U . A -1
H137 H 0.3956 0.0728 0.5998 0.141 Uiso 0.5 1 calc R . . A -1
C138 C 0.4453(10) 0.1214(6) 0.6561(7) 0.108(6) Uani 0.5 1 d DG U . A -1
H138 H 0.3818 0.1262 0.6733 0.130 Uiso 0.5 1 calc R . . A -1
C139 C 0.5300(12) 0.1461(4) 0.6746(5) 0.107(6) Uani 0.5 1 d DG U . A -1
C140 C 0.6228(11) 0.1390(6) 0.6494(7) 0.126(8) Uani 0.5 1 d DG U . A -1
H140 H 0.6807 0.1559 0.6620 0.151 Uiso 0.5 1 calc R . . A -1
C141 C 0.6310(11) 0.1073(6) 0.6057(7) 0.128(7) Uani 0.5 1 d DG U . A -1
H141 H 0.6944 0.1025 0.5885 0.153 Uiso 0.5 1 calc R . . A -1
C142 C 0.5252(18) 0.1817(6) 0.7225(7) 0.102(6) Uani 0.5 1 d D U . A -1
O101 O 0.5532(15) -0.0187(5) 0.5509(7) 0.132(5) Uani 0.5 1 d D U . A -1
O102 O 0.134(2) -0.0370(8) 0.7357(10) 0.148(6) Uani 0.5 1 d D U . A -1
O103 O 0.1766(16) -0.1203(7) 0.7546(9) 0.127(6) Uani 0.5 1 d D U . A -1
O104 O 0.435(2) -0.2003(10) 0.3522(10) 0.128(6) Uani 0.5 1 d D U . A -1
O105 O 0.607(3) -0.2140(9) 0.3538(10) 0.128(6) Uani 0.5 1 d D U . A -1
O106 O 0.950(2) -0.0315(8) 0.7496(14) 0.198(12) Uani 0.5 1 d D U . A -1
O107 O 0.927(3) -0.1153(9) 0.7576(13) 0.235(14) Uani 0.5 1 d D U . A -1
O108 O 0.9405(17) 0.0992(7) 0.3630(8) 0.119(6) Uani 0.5 1 d D U . A -1
O109 O 0.9702(18) 0.0216(5) 0.3660(6) 0.122(9) Uani 0.5 1 d D U . A -1
O110 O 0.176(2) 0.0242(9) 0.3431(9) 0.168(9) Uani 0.5 1 d D U . A -1
O111 O 0.162(2) 0.1079(10) 0.3578(13) 0.195(10) Uani 0.5 1 d D U . A -1
O112 O 0.4346(19) 0.1918(8) 0.7387(10) 0.098(6) Uani 0.5 1 d D U . A -1
O113 O 0.6034(18) 0.1965(10) 0.7354(12) 0.133(10) Uani 0.5 1 d D U . A -1
Si11 Si 0.5545(8) -0.0717(3) 0.5773(4) 0.136(3) Uani 0.5 1 d D U . A -1
Si12 Si 0.5532(7) 0.0386(3) 0.5275(4) 0.131(3) Uani 0.5 1 d D U . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O41 Zn1 2.073(11) . ?
O42 Zn2 1.921(10) . ?
O43 Zn3 1.857(8) . ?
Zn1 Zn2 2.967(2) . ?
Zn1 O2 1.978(14) . ?
Zn2 O3 1.869(17) . ?
Zn3 Zn3 3.007(3) 3_655 ?
Zn3 O4 2.08(3) . ?
Zn3 O112 2.12(2) . ?
Zn11 Zn12 2.933(6) . ?
Zn11 O51 1.90(2) . ?
Zn11 O102 1.92(2) . ?
Zn12 O52 2.228(17) . ?
Zn12 O103 2.089(19) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 Si1 1.817(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 C7 1.506(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C7 O2 1.56(2) . ?
C7 O3 1.25(2) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C8 Si1 1.856(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C11 C14 1.471(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C14 O4 1.49(3) . ?
C14 O5 1.10(3) . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C15 Si1 1.904(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C18 C21 1.487(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C21 O6 1.40(2) . ?
C21 O7 1.21(2) . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C22 Si2 1.845(17) . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C25 C28 1.506(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C28 O8 1.23(2) . ?
C28 O9 1.34(2) . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C29 Si2 1.863(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C32 C35 1.479(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C35 O10 1.302(18) . ?
C35 O11 1.36(2) . ?
C36 C37 1.3900 . ?
C36 C41 1.3900 . ?
C36 Si2 1.885(18) . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C39 C42 1.518(14) . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C42 O12 1.30(2) . ?
C42 O13 1.15(3) . ?
O1 Si1 1.606(10) . ?
O1 Si2 1.639(11) . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C101 Si11 1.796(14) . ?
C102 H102 0.9500 . ?
C102 C103 1.3900 . ?
C103 H103 0.9500 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C104 C107 1.503(17) . ?
C105 H105 0.9500 . ?
C105 C106 1.3900 . ?
C106 H106 0.9500 . ?
C107 O102 1.50(3) . ?
C107 O103 1.22(2) . ?
C108 C109 1.3900 . ?
C108 C113 1.3900 . ?
C108 Si11 1.844(11) . ?
C109 H109 0.9500 . ?
C109 C110 1.3900 . ?
C110 H110 0.9500 . ?
C110 C111 1.3900 . ?
C111 C112 1.3900 . ?
C111 C114 1.498(15) . ?
C112 H112 0.9500 . ?
C112 C113 1.3900 . ?
C113 H113 0.9500 . ?
C114 O104 1.46(3) . ?
C114 O105 1.11(3) . ?
C115 C116 1.3900 . ?
C115 C120 1.3900 . ?
C115 Si11 1.914(16) . ?
C116 H116 0.9500 . ?
C116 C117 1.3900 . ?
C117 H117 0.9500 . ?
C117 C118 1.3900 . ?
C118 C119 1.3900 . ?
C118 C121 1.485(17) . ?
C119 H119 0.9500 . ?
C119 C120 1.3900 . ?
C120 H120 0.9500 . ?
C121 O106 1.37(3) . ?
C121 O107 1.20(3) . ?
C122 C123 1.3900 . ?
C122 C127 1.3900 . ?
C122 Si12 1.844(14) . ?
C123 H123 0.9500 . ?
C123 C124 1.3900 . ?
C124 H124 0.9500 . ?
C124 C125 1.3900 . ?
C125 C126 1.3900 . ?
C125 C128 1.499(17) . ?
C126 H126 0.9500 . ?
C126 C127 1.3900 . ?
C127 H127 0.9500 . ?
C128 O108 1.21(2) . ?
C128 O109 1.33(2) . ?
C129 C130 1.3900 . ?
C129 C134 1.3900 . ?
C129 Si12 1.897(16) . ?
C130 H130 0.9500 . ?
C130 C131 1.3900 . ?
C131 H131 0.9500 . ?
C131 C132 1.3900 . ?
C132 C133 1.3900 . ?
C132 C135 1.493(17) . ?
C133 H133 0.9500 . ?
C133 C134 1.3900 . ?
C134 H134 0.9500 . ?
C135 O110 1.31(3) . ?
C135 O111 1.32(3) . ?
C136 C137 1.3900 . ?
C136 C141 1.3900 . ?
C136 Si12 1.910(12) . ?
C137 H137 0.9500 . ?
C137 C138 1.3900 . ?
C138 H138 0.9500 . ?
C138 C139 1.3900 . ?
C139 C140 1.3900 . ?
C139 C142 1.537(15) . ?
C140 H140 0.9500 . ?
C140 C141 1.3900 . ?
C141 H141 0.9500 . ?
C142 O112 1.29(2) . ?
C142 O113 1.16(3) . ?
O101 Si11 1.607(16) . ?
O101 Si12 1.687(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O41 Zn1 Zn2 179.8(4) . . ?
O2 Zn1 O41 102.1(5) . . ?
O2 Zn1 Zn2 77.8(4) . . ?
O42 Zn2 Zn1 172.5(3) . . ?
O3 Zn2 O42 103.4(6) . . ?
O3 Zn2 Zn1 82.7(5) . . ?
O43 Zn3 Zn3 176.4(4) . 3_655 ?
O43 Zn3 O4 94.2(9) . . ?
O43 Zn3 O112 105.3(8) . . ?
O4 Zn3 Zn3 83.2(8) . 3_655 ?
O4 Zn3 O112 92.5(10) . . ?
O112 Zn3 Zn3 72.5(7) . 3_655 ?
O51 Zn11 Zn12 174.7(10) . . ?
O51 Zn11 O102 99.3(10) . . ?
O102 Zn11 Zn12 77.5(7) . . ?
O52 Zn12 Zn11 166.5(5) . . ?
O103 Zn12 Zn11 85.2(6) . . ?
O103 Zn12 O52 107.4(7) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 Si1 122.9(8) . . ?
C6 C1 Si1 117.1(8) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C7 122.3(9) . . ?
C5 C4 C7 117.7(9) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C4 C7 O2 105.0(11) . . ?
O3 C7 C4 136.6(15) . . ?
O3 C7 O2 118.0(15) . . ?
C9 C8 C13 120.0 . . ?
C9 C8 Si1 124.0(12) . . ?
C13 C8 Si1 116.0(12) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C14 120.2(10) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 C14 119.8(10) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C11 C14 O4 107.0(17) . . ?
O5 C14 C11 129(2) . . ?
O5 C14 O4 123.5(13) . . ?
C16 C15 C20 120.0 . . ?
C16 C15 Si1 124.3(6) . . ?
C20 C15 Si1 115.7(6) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 C21 122.2(8) . . ?
C19 C18 C21 117.8(8) . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
O6 C21 C18 105.5(12) . . ?
O7 C21 C18 120.8(13) . . ?
O7 C21 O6 127.8(15) . . ?
C23 C22 C27 120.0 . . ?
C23 C22 Si2 116.5(7) . . ?
C27 C22 Si2 123.5(7) . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C28 119.7(8) . . ?
C26 C25 C24 120.0 . . ?
C26 C25 C28 120.3(8) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C22 C27 H27 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27 120.0 . . ?
O8 C28 C25 118.9(15) . . ?
O8 C28 O9 118.2(19) . . ?
O9 C28 C25 118.6(17) . . ?
C30 C29 C34 120.0 . . ?
C30 C29 Si2 118.9(15) . . ?
C34 C29 Si2 121.1(15) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C35 120.8(7) . . ?
C33 C32 C31 120.0 . . ?
C33 C32 C35 119.2(7) . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34 120.0 . . ?
O10 C35 C32 119.7(12) . . ?
O10 C35 O11 126.0(13) . . ?
O11 C35 C32 113.6(11) . . ?
C37 C36 C41 120.0 . . ?
C37 C36 Si2 122.3(9) . . ?
C41 C36 Si2 117.7(9) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C42 119.1(9) . . ?
C40 C39 C38 120.0 . . ?
C40 C39 C42 120.9(9) . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C36 C41 H41 120.0 . . ?
C40 C41 C36 120.0 . . ?
C40 C41 H41 120.0 . . ?
O12 C42 C39 111.7(15) . . ?
O13 C42 C39 116(2) . . ?
O13 C42 O12 132(2) . . ?
Si1 O1 Si2 167.9(17) . . ?
C7 O2 Zn1 122.5(10) . . ?
C7 O3 Zn2 129.9(14) . . ?
C14 O4 Zn3 115.0(16) . . ?
C1 Si1 C8 116.4(9) . . ?
C1 Si1 C15 105.7(4) . . ?
C8 Si1 C15 117.5(8) . . ?
O1 Si1 C1 100.7(10) . . ?
O1 Si1 C8 104.1(4) . . ?
O1 Si1 C15 111.2(9) . . ?
C22 Si2 C29 111.6(10) . . ?
C22 Si2 C36 104.9(4) . . ?
C29 Si2 C36 114.9(11) . . ?
O1 Si2 C22 103.8(11) . . ?
O1 Si2 C29 108.4(5) . . ?
O1 Si2 C36 112.7(11) . . ?
C102 C101 C106 120.0 . . ?
C102 C101 Si11 121.7(13) . . ?
C106 C101 Si11 118.3(13) . . ?
C101 C102 H102 120.0 . . ?
C101 C102 C103 120.0 . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 C105 120.0 . . ?
C103 C104 C107 121.5(10) . . ?
C105 C104 C107 118.5(10) . . ?
C104 C105 H105 120.0 . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C101 C106 H106 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 H106 120.0 . . ?
O102 C107 C104 114.0(15) . . ?
O103 C107 C104 121.0(18) . . ?
O103 C107 O102 125.0(19) . . ?
C109 C108 C113 120.0 . . ?
C109 C108 Si11 120.0(10) . . ?
C113 C108 Si11 120.0(10) . . ?
C108 C109 H109 120.0 . . ?
C108 C109 C110 120.0 . . ?
C110 C109 H109 120.0 . . ?
C109 C110 H110 120.0 . . ?
C111 C110 C109 120.0 . . ?
C111 C110 H110 120.0 . . ?
C110 C111 C112 120.0 . . ?
C110 C111 C114 121.3(9) . . ?
C112 C111 C114 118.7(9) . . ?
C111 C112 H112 120.0 . . ?
C111 C112 C113 120.0 . . ?
C113 C112 H112 120.0 . . ?
C108 C113 H113 120.0 . . ?
C112 C113 C108 120.0 . . ?
C112 C113 H113 120.0 . . ?
O104 C114 C111 109.1(15) . . ?
O105 C114 C111 124(2) . . ?
O105 C114 O104 126.9(19) . . ?
C116 C115 C120 120.0 . . ?
C116 C115 Si11 114.1(10) . . ?
C120 C115 Si11 125.9(10) . . ?
C115 C116 H116 120.0 . . ?
C115 C116 C117 120.0 . . ?
C117 C116 H116 120.0 . . ?
C116 C117 H117 120.0 . . ?
C116 C117 C118 120.0 . . ?
C118 C117 H117 120.0 . . ?
C117 C118 C121 120.0(9) . . ?
C119 C118 C117 120.0 . . ?
C119 C118 C121 120.0(9) . . ?
C118 C119 H119 120.0 . . ?
C118 C119 C120 120.0 . . ?
C120 C119 H119 120.0 . . ?
C115 C120 H120 120.0 . . ?
C119 C120 C115 120.0 . . ?
C119 C120 H120 120.0 . . ?
O106 C121 C118 115(2) . . ?
O107 C121 C118 112(2) . . ?
O107 C121 O106 131(3) . . ?
C123 C122 C127 120.0 . . ?
C123 C122 Si12 119.1(11) . . ?
C127 C122 Si12 120.9(11) . . ?
C122 C123 H123 120.0 . . ?
C124 C123 C122 120.0 . . ?
C124 C123 H123 120.0 . . ?
C123 C124 H124 120.0 . . ?
C123 C124 C125 120.0 . . ?
C125 C124 H124 120.0 . . ?
C124 C125 C126 120.0 . . ?
C124 C125 C128 121.3(9) . . ?
C126 C125 C128 118.7(9) . . ?
C125 C126 H126 120.0 . . ?
C127 C126 C125 120.0 . . ?
C127 C126 H126 120.0 . . ?
C122 C127 H127 120.0 . . ?
C126 C127 C122 120.0 . . ?
C126 C127 H127 120.0 . . ?
O108 C128 C125 115.3(17) . . ?
O108 C128 O109 119.1(18) . . ?
O109 C128 C125 116.9(16) . . ?
C130 C129 C134 120.0 . . ?
C130 C129 Si12 113.7(15) . . ?
C134 C129 Si12 126.3(15) . . ?
C129 C130 H130 120.0 . . ?
C129 C130 C131 120.0 . . ?
C131 C130 H130 120.0 . . ?
C130 C131 H131 120.0 . . ?
C132 C131 C130 120.0 . . ?
C132 C131 H131 120.0 . . ?
C131 C132 C133 120.0 . . ?
C131 C132 C135 116.7(10) . . ?
C133 C132 C135 123.3(10) . . ?
C132 C133 H133 120.0 . . ?
C134 C133 C132 120.0 . . ?
C134 C133 H133 120.0 . . ?
C129 C134 H134 120.0 . . ?
C133 C134 C129 120.0 . . ?
C133 C134 H134 120.0 . . ?
O110 C135 C132 116(2) . . ?
O110 C135 O111 127(2) . . ?
O111 C135 C132 116(2) . . ?
C137 C136 C141 120.0 . . ?
C137 C136 Si12 118.3(9) . . ?
C141 C136 Si12 121.7(9) . . ?
C136 C137 H137 120.0 . . ?
C138 C137 C136 120.0 . . ?
C138 C137 H137 120.0 . . ?
C137 C138 H138 120.0 . . ?
C137 C138 C139 120.0 . . ?
C139 C138 H138 120.0 . . ?
C138 C139 C140 120.0 . . ?
C138 C139 C142 122.2(9) . . ?
C140 C139 C142 117.8(9) . . ?
C139 C140 H140 120.0 . . ?
C141 C140 C139 120.0 . . ?
C141 C140 H140 120.0 . . ?
C136 C141 H141 120.0 . . ?
C140 C141 C136 120.0 . . ?
C140 C141 H141 120.0 . . ?
O112 C142 C139 114.3(16) . . ?
O113 C142 C139 113.6(17) . . ?
O113 C142 O112 131.9(18) . . ?
Si11 O101 Si12 176.0(12) . . ?
C107 O102 Zn11 127.5(17) . . ?
C107 O103 Zn12 118.4(16) . . ?
C142 O112 Zn3 128.3(17) . . ?
C101 Si11 C108 116.4(7) . . ?
C101 Si11 C115 104.7(7) . . ?
C108 Si11 C115 118.8(8) . . ?
O101 Si11 C101 105.3(11) . . ?
O101 Si11 C108 101.0(7) . . ?
O101 Si11 C115 109.8(9) . . ?
C122 Si12 C129 104.9(6) . . ?
C122 Si12 C136 113.6(7) . . ?
C129 Si12 C136 108.1(9) . . ?
O101 Si12 C122 106.5(10) . . ?
O101 Si12 C129 113.9(11) . . ?
O101 Si12 C136 109.8(7) . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O42 Zn2 O3 C7 151.7(18) . . . . ?
Zn1 Zn2 O3 C7 -23.9(18) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C1 Si1 C8 103.2(8) . . . . ?
C2 C1 Si1 C15 -124.3(7) . . . . ?
C2 C1 Si1 O1 -8.5(8) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C7 -179.7(4) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C7 O2 46.4(13) . . . . ?
C3 C4 C7 O3 -142(2) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C7 O2 Zn1 -165.5(8) . . . . ?
C4 C7 O3 Zn2 -159.5(12) . . . . ?
C5 C4 C7 O2 -133.3(12) . . . . ?
C5 C4 C7 O3 38(2) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C1 Si1 C8 -76.9(7) . . . . ?
C6 C1 Si1 C15 55.5(7) . . . . ?
C6 C1 Si1 O1 171.3(8) . . . . ?
C7 C4 C5 C6 179.7(4) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C9 C8 Si1 C1 -15.7(10) . . . . ?
C9 C8 Si1 C15 -142.5(10) . . . . ?
C9 C8 Si1 O1 94.1(14) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C14 179.4(4) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 C14 O4 -20.6(18) . . . . ?
C10 C11 C14 O5 165(2) . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C11 C14 O4 Zn3 170.8(14) . . . . ?
C12 C11 C14 O4 158.9(17) . . . . ?
C12 C11 C14 O5 -16(2) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C13 C8 Si1 C1 165.2(10) . . . . ?
C13 C8 Si1 C15 38.4(9) . . . . ?
C13 C8 Si1 O1 -85.0(14) . . . . ?
C14 C11 C12 C13 -179.4(4) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C16 C17 C18 C21 -179.5(4) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 C18 C21 O6 18.6(12) . . . . ?
C17 C18 C21 O7 -136.2(17) . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C19 C18 C21 O6 -160.9(11) . . . . ?
C19 C18 C21 O7 44.3(18) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C21 C18 C19 C20 179.5(4) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C23 C22 Si2 C29 150.0(9) . . . . ?
C23 C22 Si2 C36 -85.0(7) . . . . ?
C23 C22 Si2 O1 33.5(9) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 C28 -179.9(4) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C24 C25 C28 O8 12.4(19) . . . . ?
C24 C25 C28 O9 168.7(14) . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C26 C25 C28 O8 -167.4(18) . . . . ?
C26 C25 C28 O9 -11.2(16) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C27 C22 Si2 C29 -30.4(9) . . . . ?
C27 C22 Si2 C36 94.5(7) . . . . ?
C27 C22 Si2 O1 -147.0(9) . . . . ?
C28 C25 C26 C27 179.9(4) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
C30 C29 Si2 C22 -36.4(13) . . . . ?
C30 C29 Si2 C36 -155.6(13) . . . . ?
C30 C29 Si2 O1 77.3(17) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C30 C31 C32 C35 -179.4(4) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C32 C35 O10 9.4(17) . . . . ?
C31 C32 C35 O11 -179.7(15) . . . . ?
C32 C33 C34 C29 0.0 . . . . ?
C33 C32 C35 O10 -170.0(16) . . . . ?
C33 C32 C35 O11 1.0(16) . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
C34 C29 Si2 C22 143.6(13) . . . . ?
C34 C29 Si2 C36 24.3(13) . . . . ?
C34 C29 Si2 O1 -102.7(17) . . . . ?
C35 C32 C33 C34 179.4(4) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C36 C41 C40 0.0 . . . . ?
C37 C36 Si2 C22 117.5(8) . . . . ?
C37 C36 Si2 C29 -119.6(10) . . . . ?
C37 C36 Si2 O1 5.3(11) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C37 C38 C39 C42 179.8(4) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C38 C39 C42 O12 -21.1(18) . . . . ?
C38 C39 C42 O13 162(2) . . . . ?
C39 C40 C41 C36 0.0 . . . . ?
C40 C39 C42 O12 158.7(17) . . . . ?
C40 C39 C42 O13 -19(2) . . . . ?
C41 C36 C37 C38 0.0 . . . . ?
C41 C36 Si2 C22 -61.7(8) . . . . ?
C41 C36 Si2 C29 61.1(10) . . . . ?
C41 C36 Si2 O1 -174.0(11) . . . . ?
C42 C39 C40 C41 -179.8(4) . . . . ?
O2 C7 O3 Zn2 11(3) . . . . ?
O3 C7 O2 Zn1 21(2) . . . . ?
O5 C14 O4 Zn3 -14(2) . . . . ?
Si1 C1 C2 C3 179.8(3) . . . . ?
Si1 C1 C6 C5 -179.8(3) . . . . ?
Si1 C8 C9 C10 -179.1(3) . . . . ?
Si1 C8 C13 C12 179.1(3) . . . . ?
Si1 C15 C16 C17 179.6(3) . . . . ?
Si1 C15 C20 C19 -179.6(3) . . . . ?
Si1 O1 Si2 C22 -160(4) . . . . ?
Si1 O1 Si2 C29 81(4) . . . . ?
Si1 O1 Si2 C36 -47(4) . . . . ?
Si2 C22 C23 C24 179.6(3) . . . . ?
Si2 C22 C27 C26 -179.5(3) . . . . ?
Si2 C29 C30 C31 179.9(3) . . . . ?
Si2 C29 C34 C33 -179.9(3) . . . . ?
Si2 C36 C37 C38 -179.2(3) . . . . ?
Si2 C36 C41 C40 179.3(3) . . . . ?
Si2 O1 Si1 C1 -133(4) . . . . ?
Si2 O1 Si1 C8 106(4) . . . . ?
Si2 O1 Si1 C15 -22(4) . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C101 C106 C105 0.0 . . . . ?
C102 C101 Si11 C108 -86.0(11) . . . . ?
C102 C101 Si11 C115 140.7(11) . . . . ?
C102 C101 Si11 O101 24.9(12) . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C102 C103 C104 C107 179.9(4) . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C103 C104 C107 O102 -28(2) . . . . ?
C103 C104 C107 O103 152(2) . . . . ?
C104 C105 C106 C101 0.0 . . . . ?
C104 C107 O102 Zn11 -154.0(16) . . . . ?
C104 C107 O103 Zn12 178.9(10) . . . . ?
C105 C104 C107 O102 152(2) . . . . ?
C105 C104 C107 O103 -28(2) . . . . ?
C106 C101 C102 C103 0.0 . . . . ?
C106 C101 Si11 C108 94.2(11) . . . . ?
C106 C101 Si11 C115 -39.1(11) . . . . ?
C106 C101 Si11 O101 -154.9(11) . . . . ?
C107 C104 C105 C106 -179.9(4) . . . . ?
C108 C109 C110 C111 0.0 . . . . ?
C109 C108 C113 C112 0.0 . . . . ?
C109 C108 Si11 C101 21.1(14) . . . . ?
C109 C108 Si11 C115 147.7(10) . . . . ?
C109 C108 Si11 O101 -92.2(12) . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C109 C110 C111 C114 -179.9(4) . . . . ?
C110 C111 C112 C113 0.0 . . . . ?
C110 C111 C114 O104 11.8(19) . . . . ?
C110 C111 C114 O105 -168(2) . . . . ?
C111 C112 C113 C108 0.0 . . . . ?
C112 C111 C114 O104 -168.1(18) . . . . ?
C112 C111 C114 O105 12(3) . . . . ?
C113 C108 C109 C110 0.0 . . . . ?
C113 C108 Si11 C101 -159.2(13) . . . . ?
C113 C108 Si11 C115 -32.6(10) . . . . ?
C113 C108 Si11 O101 87.4(12) . . . . ?
C114 C111 C112 C113 179.9(4) . . . . ?
C115 C116 C117 C118 0.0 . . . . ?
C116 C115 C120 C119 0.0 . . . . ?
C116 C117 C118 C119 0.0 . . . . ?
C116 C117 C118 C121 -179.8(4) . . . . ?
C117 C118 C119 C120 0.0 . . . . ?
C117 C118 C121 O106 -14(2) . . . . ?
C117 C118 C121 O107 151(3) . . . . ?
C118 C119 C120 C115 0.0 . . . . ?
C119 C118 C121 O106 167(2) . . . . ?
C119 C118 C121 O107 -29(3) . . . . ?
C120 C115 C116 C117 0.0 . . . . ?
C121 C118 C119 C120 179.8(4) . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C123 C122 C127 C126 0.0 . . . . ?
C123 C122 Si12 C129 61.3(13) . . . . ?
C123 C122 Si12 C136 -56.6(10) . . . . ?
C123 C122 Si12 O101 -177.6(11) . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
C123 C124 C125 C128 179.7(4) . . . . ?
C124 C125 C126 C127 0.0 . . . . ?
C124 C125 C128 O108 -10(2) . . . . ?
C124 C125 C128 O109 -157(2) . . . . ?
C125 C126 C127 C122 0.0 . . . . ?
C126 C125 C128 O108 170(2) . . . . ?
C126 C125 C128 O109 23(2) . . . . ?
C127 C122 C123 C124 0.0 . . . . ?
C127 C122 Si12 C129 -118.3(13) . . . . ?
C127 C122 Si12 C136 123.8(10) . . . . ?
C127 C122 Si12 O101 2.8(11) . . . . ?
C128 C125 C126 C127 -179.7(4) . . . . ?
C129 C130 C131 C132 0.0 . . . . ?
C130 C129 C134 C133 0.0 . . . . ?
C130 C129 Si12 C122 90.4(13) . . . . ?
C130 C129 Si12 C136 -148.0(12) . . . . ?
C130 C129 Si12 O101 -25.6(13) . . . . ?
C130 C131 C132 C133 0.0 . . . . ?
C130 C131 C132 C135 -179.8(4) . . . . ?
C131 C132 C133 C134 0.0 . . . . ?
C131 C132 C135 O110 -1(2) . . . . ?
C131 C132 C135 O111 179(3) . . . . ?
C132 C133 C134 C129 0.0 . . . . ?
C133 C132 C135 O110 179(2) . . . . ?
C133 C132 C135 O111 -1(3) . . . . ?
C134 C129 C130 C131 0.0 . . . . ?
C134 C129 Si12 C122 -89.4(13) . . . . ?
C134 C129 Si12 C136 32.1(12) . . . . ?
C134 C129 Si12 O101 154.5(13) . . . . ?
C135 C132 C133 C134 179.8(4) . . . . ?
C136 C137 C138 C139 0.0 . . . . ?
C137 C136 C141 C140 0.0 . . . . ?
C137 C138 C139 C140 0.0 . . . . ?
C137 C138 C139 C142 179.8(4) . . . . ?
C138 C139 C140 C141 0.0 . . . . ?
C138 C139 C142 O112 -9.5(19) . . . . ?
C138 C139 C142 O113 175(2) . . . . ?
C139 C140 C141 C136 0.0 . . . . ?
C139 C142 O112 Zn3 -162.9(13) . . . . ?
C140 C139 C142 O112 170.3(18) . . . . ?
C140 C139 C142 O113 -6(2) . . . . ?
C141 C136 C137 C138 0.0 . . . . ?
C142 C139 C140 C141 -179.8(4) . . . . ?
O102 C107 O103 Zn12 -1(4) . . . . ?
O103 C107 O102 Zn11 26(4) . . . . ?
O113 C142 O112 Zn3 12(4) . . . . ?
Si11 C101 C102 C103 -179.8(3) . . . . ?
Si11 C101 C106 C105 179.9(3) . . . . ?
Si11 C108 C109 C110 179.7(3) . . . . ?
Si11 C108 C113 C112 -179.7(3) . . . . ?
Si11 C115 C116 C117 179.8(3) . . . . ?
Si11 C115 C120 C119 -179.7(3) . . . . ?
Si12 C122 C123 C124 -179.6(3) . . . . ?
Si12 C122 C127 C126 179.6(3) . . . . ?
Si12 C129 C130 C131 -179.9(3) . . . . ?
Si12 C129 C134 C133 179.9(3) . . . . ?
Si12 C136 C137 C138 180.0(3) . . . . ?
Si12 C136 C141 C140 -180.0(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.709 -0.125 -0.406 5224.1 2223.7 7(C3H7NO)

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.578
_oxdiff_exptl_absorpt_empirical_full_min 0.760
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(3)
2 0.49(3)

_vrf_CHEMW03_IMP18               
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: 
Difference in weight due to 7 highly disordered DMF molecules calculated 
in the asymmetric unit but not possible to accurately locate.
;
