# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_eh15
_database_code_depnum_ccdc_archive 'CCDC 1042314'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H114 N6 Si4 Zn4,C4 H8 O'
_chemical_formula_sum            'C70 H122 N6 O Si4 Zn4'
_chemical_formula_weight         1437.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0029 0.0015 '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 0.0057 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0101 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0679 0.0668 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2774 1.3615 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hy Hy 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   22.153(7)
_cell_length_b                   16.412(5)
_cell_length_c                   22.139(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8049(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9834
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      25.21

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_F_000             3072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.154
_shelx_estimated_absorpt_T_min   0.802
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
Checkcif reports errors on H atom treatment and for formula.
These appear to be because the checking routine does not
recognise the Hy (hydride) treatment used herein for some of the
H atoms.  
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Diamond beamline I19'
_diffrn_measurement_device_type  'Rigaku Saturn 724+ on kappa diffractometer'
_diffrn_measurement_method       'wide-frame ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53956
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.497
_diffrn_reflns_theta_max         25.511
_diffrn_reflns_theta_full        24.415
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.931
_reflns_number_total             15103
_reflns_number_gt                12203
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.857
_reflns_Friedel_fraction_max     0.869
_reflns_Friedel_fraction_full    0.889

_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'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1180P)²+0.2877P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5006 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.037(6)
_chemical_absolute_configuration .
_refine_ls_number_reflns         15103
_refine_ls_number_parameters     812
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1767
_refine_ls_wR_factor_gt          0.1666
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.051
_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 0.30984(4) 0.52355(6) 0.50237(5) 0.0322(2) Uani 1 1 d D . . . .
Zn2 Zn 0.31492(4) 0.45930(6) 0.62026(5) 0.0303(2) Uani 1 1 d D . . . .
Zn3 Zn 0.42211(4) 0.51421(7) 0.56429(6) 0.0423(3) Uani 1 1 d D . . . .
Zn4 Zn 0.35965(5) 0.36397(7) 0.52194(6) 0.0420(3) Uani 1 1 d D . . . .
H012 Hy 0.267(3) 0.523(5) 0.5726(17) 0.020 Uiso 1 1 d D U . . .
H013 Hy 0.382(2) 0.575(4) 0.509(4) 0.020 Uiso 1 1 d D U . . .
H014 Hy 0.309(4) 0.4199(19) 0.473(3) 0.020 Uiso 1 1 d D U . . .
H023 Hy 0.383(2) 0.518(5) 0.637(2) 0.020 Uiso 1 1 d D U . . .
H024 Hy 0.321(4) 0.355(3) 0.594(2) 0.020 Uiso 1 1 d D U . . .
H034 Hy 0.432(2) 0.417(3) 0.525(4) 0.020 Uiso 1 1 d D U . . .
N1 N 0.2199(3) 0.5558(4) 0.4032(4) 0.042(2) Uani 1 1 d . . . . .
N2 N 0.2818(3) 0.6546(4) 0.4064(4) 0.0375(18) Uani 1 1 d . . . . .
C1 C 0.2672(3) 0.5847(5) 0.4344(4) 0.035(2) Uani 1 1 d . . . . .
C2 C 0.2052(4) 0.6059(6) 0.3554(6) 0.053(3) Uani 1 1 d . . . . .
H2 H 0.1735 0.5980 0.3271 0.064 Uiso 1 1 calc R U . . .
C3 C 0.2444(4) 0.6678(6) 0.3569(5) 0.051(3) Uani 1 1 d . . . . .
H3 H 0.2463 0.7122 0.3295 0.061 Uiso 1 1 calc R U . . .
C4 C 0.1930(3) 0.4751(5) 0.4101(5) 0.038(2) Uani 1 1 d . . . . .
C5 C 0.2161(4) 0.4130(6) 0.3747(5) 0.041(2) Uani 1 1 d . . . . .
C6 C 0.1860(4) 0.3375(6) 0.3787(6) 0.050(3) Uani 1 1 d . . . . .
H6 H 0.1997 0.2927 0.3552 0.060 Uiso 1 1 calc R U . . .
C7 C 0.1372(4) 0.3279(6) 0.4162(5) 0.049(3) Uani 1 1 d . . . . .
H7 H 0.1175 0.2766 0.4181 0.058 Uiso 1 1 calc R U . . .
C8 C 0.1161(4) 0.3908(6) 0.4510(5) 0.046(2) Uani 1 1 d . . . . .
H8 H 0.0825 0.3820 0.4768 0.056 Uiso 1 1 calc R U . . .
C9 C 0.1432(3) 0.4679(6) 0.4494(5) 0.044(2) Uani 1 1 d . . . . .
C10 C 0.2681(4) 0.4236(6) 0.3325(5) 0.048(2) Uani 1 1 d . . . . .
H10 H 0.2909 0.4728 0.3463 0.058 Uiso 1 1 calc R U . . .
C11 C 0.3113(4) 0.3529(8) 0.3349(6) 0.059(3) Uani 1 1 d . . . . .
H11A H 0.3228 0.3424 0.3769 0.088 Uiso 1 1 calc R U . . .
H11B H 0.3475 0.3659 0.3112 0.088 Uiso 1 1 calc R U . . .
H11C H 0.2919 0.3043 0.3180 0.088 Uiso 1 1 calc R U . . .
C12 C 0.2470(6) 0.4407(8) 0.2683(6) 0.063(3) Uani 1 1 d . . . . .
H12A H 0.2237 0.3942 0.2533 0.095 Uiso 1 1 calc R U . . .
H12B H 0.2822 0.4493 0.2422 0.095 Uiso 1 1 calc R U . . .
H12C H 0.2217 0.4897 0.2680 0.095 Uiso 1 1 calc R U . . .
C13 C 0.1176(4) 0.5378(6) 0.4841(6) 0.056(3) Uani 1 1 d . . . . .
H13 H 0.1499 0.5801 0.4883 0.067 Uiso 1 1 calc R U . . .
C14 C 0.0965(7) 0.5159(9) 0.5452(8) 0.096(6) Uani 1 1 d . . . . .
H14A H 0.0651 0.4741 0.5422 0.144 Uiso 1 1 calc R U . . .
H14B H 0.0801 0.5643 0.5652 0.144 Uiso 1 1 calc R U . . .
H14C H 0.1305 0.4946 0.5689 0.144 Uiso 1 1 calc R U . . .
C15 C 0.0661(6) 0.5746(9) 0.4483(10) 0.108(7) Uani 1 1 d . . . . .
H15A H 0.0802 0.5887 0.4076 0.163 Uiso 1 1 calc R U . . .
H15B H 0.0517 0.6239 0.4687 0.163 Uiso 1 1 calc R U . . .
H15C H 0.0331 0.5351 0.4453 0.163 Uiso 1 1 calc R U . . .
C16 C 0.3325(4) 0.7093(6) 0.4173(4) 0.037(2) Uani 1 1 d . . . . .
C17 C 0.3889(3) 0.6855(6) 0.3973(4) 0.035(2) Uani 1 1 d . . . . .
C18 C 0.4336(4) 0.7443(6) 0.3977(5) 0.049(3) Uani 1 1 d . . . . .
H18 H 0.4731 0.7304 0.3844 0.059 Uiso 1 1 calc R U . . .
C19 C 0.4221(4) 0.8220(7) 0.4168(6) 0.058(3) Uani 1 1 d . . . . .
H19 H 0.4528 0.8623 0.4146 0.069 Uiso 1 1 calc R U . . .
C20 C 0.3653(5) 0.8423(6) 0.4396(5) 0.051(3) Uani 1 1 d . . . . .
H20 H 0.3583 0.8958 0.4543 0.061 Uiso 1 1 calc R U . . .
C21 C 0.3196(4) 0.7865(6) 0.4410(5) 0.042(2) Uani 1 1 d . . . . .
C22 C 0.4026(4) 0.5987(6) 0.3742(4) 0.040(2) Uani 1 1 d . . . . .
H22 H 0.3717 0.5616 0.3924 0.048 Uiso 1 1 calc R U . . .
C23 C 0.4645(4) 0.5691(7) 0.3959(5) 0.052(3) Uani 1 1 d . . . . .
H23A H 0.4681 0.5103 0.3888 0.078 Uiso 1 1 calc R U . . .
H23B H 0.4689 0.5803 0.4391 0.078 Uiso 1 1 calc R U . . .
H23C H 0.4963 0.5977 0.3735 0.078 Uiso 1 1 calc R U . . .
C24 C 0.3968(5) 0.5913(7) 0.3068(5) 0.054(3) Uani 1 1 d . . . . .
H24A H 0.4297 0.6213 0.2873 0.082 Uiso 1 1 calc R U . . .
H24B H 0.3580 0.6141 0.2939 0.082 Uiso 1 1 calc R U . . .
H24C H 0.3989 0.5337 0.2952 0.082 Uiso 1 1 calc R U . . .
C25 C 0.2594(4) 0.8086(6) 0.4710(6) 0.051(3) Uani 1 1 d . . . . .
H25 H 0.2311 0.7622 0.4637 0.061 Uiso 1 1 calc R U . . .
C26 C 0.2299(6) 0.8818(8) 0.4498(7) 0.075(4) Uani 1 1 d . . . . .
H26A H 0.1910 0.8881 0.4704 0.112 Uiso 1 1 calc R U . . .
H26B H 0.2233 0.8779 0.4061 0.112 Uiso 1 1 calc R U . . .
H26C H 0.2555 0.9292 0.4585 0.112 Uiso 1 1 calc R U . . .
C27 C 0.2691(10) 0.814(2) 0.5369(9) 0.23(2) Uani 1 1 d . . . . .
H27A H 0.3002 0.8549 0.5455 0.339 Uiso 1 1 calc R U . . .
H27B H 0.2821 0.7609 0.5523 0.339 Uiso 1 1 calc R U . . .
H27C H 0.2313 0.8299 0.5567 0.339 Uiso 1 1 calc R U . . .
N3 N 0.2532(3) 0.3915(4) 0.7352(3) 0.0301(15) Uani 1 1 d . . . . .
N4 N 0.2697(3) 0.5184(4) 0.7426(3) 0.0306(15) Uani 1 1 d . . . . .
C28 C 0.2763(3) 0.4560(5) 0.7036(4) 0.0287(18) Uani 1 1 d . . . . .
C29 C 0.2327(4) 0.4145(6) 0.7900(4) 0.036(2) Uani 1 1 d . . . . .
H29 H 0.2142 0.3806 0.8195 0.043 Uiso 1 1 calc R U . . .
C30 C 0.2434(4) 0.4950(6) 0.7948(4) 0.040(2) Uani 1 1 d . . . . .
H30 H 0.2342 0.5288 0.8284 0.048 Uiso 1 1 calc R U . . .
C31 C 0.2519(4) 0.3078(5) 0.7157(4) 0.036(2) Uani 1 1 d . . . . .
C32 C 0.1963(4) 0.2773(6) 0.6993(4) 0.035(2) Uani 1 1 d . . . . .
C33 C 0.1937(4) 0.1930(6) 0.6858(5) 0.042(2) Uani 1 1 d . . . . .
H33 H 0.1563 0.1692 0.6747 0.051 Uiso 1 1 calc R U . . .
C34 C 0.2443(4) 0.1452(6) 0.6886(4) 0.040(2) Uani 1 1 d . . . . .
H34 H 0.2414 0.0885 0.6807 0.048 Uiso 1 1 calc R U . . .
C35 C 0.2993(4) 0.1793(5) 0.7030(4) 0.0349(19) Uani 1 1 d . . . . .
H35 H 0.3341 0.1454 0.7041 0.042 Uiso 1 1 calc R U . . .
C36 C 0.3054(3) 0.2612(5) 0.7158(4) 0.0307(18) Uani 1 1 d . . . . .
C37 C 0.1408(4) 0.3294(6) 0.6922(5) 0.041(2) Uani 1 1 d . . . . .
H37 H 0.1527 0.3876 0.6982 0.050 Uiso 1 1 calc R U . . .
C38 C 0.1135(6) 0.3204(8) 0.6279(7) 0.081(4) Uani 1 1 d . . . . .
H38A H 0.1413 0.3436 0.5982 0.122 Uiso 1 1 calc R U . . .
H38B H 0.0748 0.3495 0.6261 0.122 Uiso 1 1 calc R U . . .
H38C H 0.1069 0.2626 0.6191 0.122 Uiso 1 1 calc R U . . .
C39 C 0.0932(4) 0.3077(8) 0.7393(7) 0.075(4) Uani 1 1 d . . . . .
H39A H 0.0807 0.2509 0.7337 0.113 Uiso 1 1 calc R U . . .
H39B H 0.0582 0.3436 0.7345 0.113 Uiso 1 1 calc R U . . .
H39C H 0.1102 0.3146 0.7798 0.113 Uiso 1 1 calc R U . . .
C40 C 0.3657(3) 0.2981(6) 0.7317(4) 0.038(2) Uani 1 1 d . . . . .
H40 H 0.3653 0.3552 0.7160 0.046 Uiso 1 1 calc R U . . .
C41 C 0.4168(4) 0.2550(7) 0.7001(7) 0.062(3) Uani 1 1 d . . . . .
H41A H 0.4244 0.2026 0.7199 0.094 Uiso 1 1 calc R U . . .
H41B H 0.4532 0.2887 0.7021 0.094 Uiso 1 1 calc R U . . .
H41C H 0.4059 0.2457 0.6578 0.094 Uiso 1 1 calc R U . . .
C42 C 0.3756(5) 0.3041(8) 0.7997(5) 0.061(3) Uani 1 1 d . . . . .
H42A H 0.3390 0.3251 0.8189 0.092 Uiso 1 1 calc R U . . .
H42B H 0.4094 0.3411 0.8079 0.092 Uiso 1 1 calc R U . . .
H42C H 0.3849 0.2500 0.8159 0.092 Uiso 1 1 calc R U . . .
C43 C 0.2935(4) 0.6003(5) 0.7320(4) 0.0349(19) Uani 1 1 d . . . . .
C44 C 0.2560(4) 0.6559(6) 0.7030(5) 0.043(2) Uani 1 1 d . . . . .
C45 C 0.2826(6) 0.7350(7) 0.6945(5) 0.059(3) Uani 1 1 d . . . . .
H45 H 0.2603 0.7765 0.6746 0.071 Uiso 1 1 calc R U . . .
C46 C 0.3377(6) 0.7504(7) 0.7143(7) 0.070(4) Uani 1 1 d . . . . .
H46 H 0.3534 0.8038 0.7091 0.083 Uiso 1 1 calc R U . . .
C47 C 0.3731(5) 0.6935(7) 0.7417(7) 0.069(4) Uani 1 1 d . . . . .
H47 H 0.4128 0.7074 0.7541 0.082 Uiso 1 1 calc R U . . .
C48 C 0.3515(4) 0.6156(7) 0.7516(5) 0.047(3) Uani 1 1 d . . . . .
C49 C 0.1943(5) 0.6354(7) 0.6826(6) 0.059(3) Uani 1 1 d . . . . .
H49 H 0.1924 0.5753 0.6754 0.070 Uiso 1 1 calc R U . . .
C50 C 0.1764(7) 0.6785(9) 0.6239(7) 0.093(5) Uani 1 1 d . . . . .
H50A H 0.1723 0.7371 0.6314 0.140 Uiso 1 1 calc R U . . .
H50B H 0.1378 0.6567 0.6095 0.140 Uiso 1 1 calc R U . . .
H50C H 0.2076 0.6693 0.5933 0.140 Uiso 1 1 calc R U . . .
C51 C 0.1492(5) 0.6565(9) 0.7334(8) 0.080(4) Uani 1 1 d . . . . .
H51A H 0.1631 0.6324 0.7714 0.120 Uiso 1 1 calc R U . . .
H51B H 0.1093 0.6348 0.7232 0.120 Uiso 1 1 calc R U . . .
H51C H 0.1467 0.7159 0.7378 0.120 Uiso 1 1 calc R U . . .
C52 C 0.3895(4) 0.5519(8) 0.7838(5) 0.054(3) Uani 1 1 d . . . . .
H52 H 0.3726 0.4971 0.7736 0.065 Uiso 1 1 calc R U . . .
C53 C 0.3863(5) 0.5622(11) 0.8515(6) 0.078(4) Uani 1 1 d . . . . .
H53A H 0.3986 0.6177 0.8623 0.116 Uiso 1 1 calc R U . . .
H53B H 0.4135 0.5230 0.8709 0.116 Uiso 1 1 calc R U . . .
H53C H 0.3449 0.5526 0.8652 0.116 Uiso 1 1 calc R U . . .
C54 C 0.4558(4) 0.5539(9) 0.7623(6) 0.069(4) Uani 1 1 d . . . . .
H54A H 0.4753 0.6036 0.7772 0.103 Uiso 1 1 calc R U . . .
H54B H 0.4570 0.5532 0.7181 0.103 Uiso 1 1 calc R U . . .
H54C H 0.4772 0.5061 0.7781 0.103 Uiso 1 1 calc R U . . .
N5 N 0.4992(3) 0.5660(5) 0.5813(4) 0.0424(19) Uani 1 1 d . . . . .
Si1 Si 0.50590(11) 0.66850(18) 0.58252(14) 0.0482(7) Uani 1 1 d . . . . .
Si2 Si 0.55522(11) 0.49756(19) 0.59186(15) 0.0483(7) Uani 1 1 d . . . . .
C55 C 0.4319(5) 0.7187(7) 0.5687(7) 0.070(4) Uani 1 1 d . . . . .
H55A H 0.4161 0.7015 0.5294 0.106 Uiso 1 1 calc R U . . .
H55B H 0.4372 0.7780 0.5690 0.106 Uiso 1 1 calc R U . . .
H55C H 0.4034 0.7031 0.6005 0.106 Uiso 1 1 calc R U . . .
C56 C 0.5626(6) 0.7034(9) 0.5246(7) 0.074(4) Uani 1 1 d . . . . .
H56A H 0.6018 0.6784 0.5332 0.111 Uiso 1 1 calc R U . . .
H56B H 0.5664 0.7628 0.5264 0.111 Uiso 1 1 calc R U . . .
H56C H 0.5490 0.6871 0.4843 0.111 Uiso 1 1 calc R U . . .
C57 C 0.5329(5) 0.7105(8) 0.6562(6) 0.070(3) Uani 1 1 d . . . . .
H57A H 0.5018 0.7025 0.6870 0.105 Uiso 1 1 calc R U . . .
H57B H 0.5412 0.7688 0.6517 0.105 Uiso 1 1 calc R U . . .
H57C H 0.5699 0.6822 0.6684 0.105 Uiso 1 1 calc R U . . .
C58 C 0.5293(5) 0.4116(7) 0.6407(6) 0.060(3) Uani 1 1 d . . . . .
H58A H 0.5274 0.4298 0.6828 0.091 Uiso 1 1 calc R U . . .
H58B H 0.5578 0.3661 0.6373 0.091 Uiso 1 1 calc R U . . .
H58C H 0.4892 0.3937 0.6276 0.091 Uiso 1 1 calc R U . . .
C59 C 0.5821(5) 0.4532(9) 0.5192(7) 0.074(4) Uani 1 1 d . . . . .
H59A H 0.5485 0.4253 0.4990 0.111 Uiso 1 1 calc R U . . .
H59B H 0.6145 0.4141 0.5272 0.111 Uiso 1 1 calc R U . . .
H59C H 0.5973 0.4968 0.4931 0.111 Uiso 1 1 calc R U . . .
C60 C 0.6252(5) 0.5388(8) 0.6308(8) 0.078(4) Uani 1 1 d . . . . .
H60A H 0.6402 0.5864 0.6086 0.118 Uiso 1 1 calc R U . . .
H60B H 0.6565 0.4966 0.6315 0.118 Uiso 1 1 calc R U . . .
H60C H 0.6152 0.5547 0.6722 0.118 Uiso 1 1 calc R U . . .
N6 N 0.3668(3) 0.2557(5) 0.4876(4) 0.0385(17) Uani 1 1 d . . . . .
Si3 Si 0.31053(12) 0.18756(17) 0.49635(14) 0.0449(6) Uani 1 1 d . . . . .
Si4 Si 0.43792(11) 0.23520(19) 0.46218(15) 0.0499(7) Uani 1 1 d . . . . .
C61 C 0.2423(4) 0.2375(7) 0.5296(5) 0.054(3) Uani 1 1 d . . . . .
H61A H 0.2539 0.2674 0.5661 0.080 Uiso 1 1 calc R U . . .
H61B H 0.2124 0.1958 0.5400 0.080 Uiso 1 1 calc R U . . .
H61C H 0.2249 0.2754 0.5002 0.080 Uiso 1 1 calc R U . . .
C62 C 0.2857(6) 0.1408(8) 0.4229(6) 0.065(3) Uani 1 1 d . . . . .
H62A H 0.2756 0.1841 0.3941 0.098 Uiso 1 1 calc R U . . .
H62B H 0.2501 0.1066 0.4299 0.098 Uiso 1 1 calc R U . . .
H62C H 0.3185 0.1074 0.4065 0.098 Uiso 1 1 calc R U . . .
C63 C 0.3311(7) 0.0996(7) 0.5453(6) 0.071(4) Uani 1 1 d . . . . .
H63A H 0.3553 0.0606 0.5220 0.107 Uiso 1 1 calc R U . . .
H63B H 0.2943 0.0728 0.5597 0.107 Uiso 1 1 calc R U . . .
H63C H 0.3547 0.1190 0.5799 0.107 Uiso 1 1 calc R U . . .
C64 C 0.4928(4) 0.2292(7) 0.5259(6) 0.063(3) Uani 1 1 d . . . . .
H64A H 0.4896 0.2784 0.5507 0.094 Uiso 1 1 calc R U . . .
H64B H 0.5339 0.2247 0.5098 0.094 Uiso 1 1 calc R U . . .
H64C H 0.4838 0.1812 0.5507 0.094 Uiso 1 1 calc R U . . .
C65 C 0.4439(5) 0.1347(10) 0.4209(7) 0.086(5) Uani 1 1 d . . . . .
H65A H 0.4222 0.0926 0.4435 0.129 Uiso 1 1 calc R U . . .
H65B H 0.4865 0.1193 0.4172 0.129 Uiso 1 1 calc R U . . .
H65C H 0.4262 0.1401 0.3805 0.129 Uiso 1 1 calc R U . . .
C66 C 0.4658(5) 0.3108(10) 0.4075(7) 0.079(4) Uani 1 1 d . . . . .
H66A H 0.4445 0.3041 0.3691 0.118 Uiso 1 1 calc R U . . .
H66B H 0.5092 0.3029 0.4012 0.118 Uiso 1 1 calc R U . . .
H66C H 0.4586 0.3658 0.4232 0.118 Uiso 1 1 calc R U . . .
O1 O 0.0899(5) 0.5316(7) 0.2594(6) 0.099(4) Uani 1 1 d . . . . .
C67 C 0.0624(11) 0.4718(14) 0.2914(11) 0.151(11) Uani 1 1 d . . . . .
H67A H 0.0376 0.4976 0.3233 0.181 Uiso 1 1 calc R U . . .
H67B H 0.0940 0.4392 0.3118 0.181 Uiso 1 1 calc R U . . .
C68 C 0.0263(10) 0.4198(13) 0.2596(10) 0.124(7) Uani 1 1 d . . . . .
H68A H -0.0148 0.4184 0.2769 0.149 Uiso 1 1 calc R U . . .
H68B H 0.0432 0.3639 0.2600 0.149 Uiso 1 1 calc R U . . .
C69 C 0.0251(10) 0.4528(13) 0.1968(10) 0.126(8) Uani 1 1 d . . . . .
H69A H 0.0288 0.4085 0.1667 0.151 Uiso 1 1 calc R U . . .
H69B H -0.0127 0.4833 0.1891 0.151 Uiso 1 1 calc R U . . .
C70 C 0.0782(9) 0.5074(13) 0.1949(11) 0.115(7) Uani 1 1 d . . . . .
H70A H 0.0696 0.5560 0.1699 0.138 Uiso 1 1 calc R U . . .
H70B H 0.1135 0.4787 0.1778 0.138 Uiso 1 1 calc R U . . .


_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 Zn2 2.8172(16) . ?
Zn1 Zn3 2.8442(15) . ?
Zn1 Zn4 2.8748(16) . ?
Zn1 H012 1.82(3) . ?
Zn1 H013 1.81(3) . ?
Zn1 H014 1.82(3) . ?
Zn1 C1 2.040(8) . ?
Zn2 Zn3 2.8261(15) . ?
Zn2 Zn4 2.8580(17) . ?
Zn2 H012 1.82(3) . ?
Zn2 H023 1.83(3) . ?
Zn2 H024 1.82(3) . ?
Zn2 C28 2.035(9) . ?
Zn3 Zn4 2.9789(16) . ?
Zn3 H013 1.81(3) . ?
Zn3 H023 1.82(3) . ?
Zn3 H034 1.83(3) . ?
Zn3 N5 1.944(6) . ?
Zn4 H014 1.81(3) . ?
Zn4 H024 1.82(3) . ?
Zn4 H034 1.83(3) . ?
Zn4 N6 1.939(7) . ?
N1 C1 1.342(11) . ?
N1 C2 1.379(13) . ?
N1 C4 1.460(10) . ?
N2 C1 1.345(11) . ?
N2 C3 1.390(12) . ?
N2 C16 1.458(10) . ?
C2 H2 0.950 . ?
C2 C3 1.337(13) . ?
C3 H3 0.950 . ?
C4 C5 1.383(14) . ?
C4 C9 1.410(14) . ?
C5 C6 1.410(13) . ?
C5 C10 1.494(13) . ?
C6 H6 0.950 . ?
C6 C7 1.373(15) . ?
C7 H7 0.950 . ?
C7 C8 1.370(15) . ?
C8 H8 0.950 . ?
C8 C9 1.401(13) . ?
C9 C13 1.491(15) . ?
C10 H10 1.000 . ?
C10 C11 1.505(16) . ?
C10 C12 1.523(17) . ?
C11 H11A 0.980 . ?
C11 H11B 0.980 . ?
C11 H11C 0.980 . ?
C12 H12A 0.980 . ?
C12 H12B 0.980 . ?
C12 H12C 0.980 . ?
C13 H13 1.000 . ?
C13 C14 1.48(2) . ?
C13 C15 1.516(16) . ?
C14 H14A 0.980 . ?
C14 H14B 0.980 . ?
C14 H14C 0.980 . ?
C15 H15A 0.980 . ?
C15 H15B 0.980 . ?
C15 H15C 0.980 . ?
C16 C17 1.382(12) . ?
C16 C21 1.401(14) . ?
C17 C18 1.382(12) . ?
C17 C22 1.544(14) . ?
C18 H18 0.950 . ?
C18 C19 1.369(16) . ?
C19 H19 0.950 . ?
C19 C20 1.396(15) . ?
C20 H20 0.950 . ?
C20 C21 1.364(13) . ?
C21 C25 1.534(13) . ?
C22 H22 1.000 . ?
C22 C23 1.533(12) . ?
C22 C24 1.504(16) . ?
C23 H23A 0.980 . ?
C23 H23B 0.980 . ?
C23 H23C 0.980 . ?
C24 H24A 0.980 . ?
C24 H24B 0.980 . ?
C24 H24C 0.980 . ?
C25 H25 1.000 . ?
C25 C26 1.447(15) . ?
C25 C27 1.48(3) . ?
C26 H26A 0.980 . ?
C26 H26B 0.980 . ?
C26 H26C 0.980 . ?
C27 H27A 0.980 . ?
C27 H27B 0.980 . ?
C27 H27C 0.980 . ?
N3 C28 1.368(11) . ?
N3 C29 1.351(12) . ?
N3 C31 1.440(11) . ?
N4 C28 1.346(11) . ?
N4 C30 1.351(12) . ?
N4 C43 1.464(11) . ?
C29 H29 0.950 . ?
C29 C30 1.345(14) . ?
C30 H30 0.950 . ?
C31 C32 1.378(12) . ?
C31 C36 1.410(11) . ?
C32 C33 1.417(14) . ?
C32 C37 1.505(12) . ?
C33 H33 0.950 . ?
C33 C34 1.368(14) . ?
C34 H34 0.950 . ?
C34 C35 1.378(13) . ?
C35 H35 0.950 . ?
C35 C36 1.381(13) . ?
C36 C40 1.509(11) . ?
C37 H37 1.000 . ?
C37 C38 1.554(16) . ?
C37 C39 1.524(15) . ?
C38 H38A 0.980 . ?
C38 H38B 0.980 . ?
C38 H38C 0.980 . ?
C39 H39A 0.980 . ?
C39 H39B 0.980 . ?
C39 H39C 0.980 . ?
C40 H40 1.000 . ?
C40 C41 1.506(13) . ?
C40 C42 1.523(16) . ?
C41 H41A 0.980 . ?
C41 H41B 0.980 . ?
C41 H41C 0.980 . ?
C42 H42A 0.980 . ?
C42 H42B 0.980 . ?
C42 H42C 0.980 . ?
C43 C44 1.390(13) . ?
C43 C48 1.381(12) . ?
C44 C45 1.437(15) . ?
C44 C49 1.480(14) . ?
C45 H45 0.950 . ?
C45 C46 1.321(18) . ?
C46 H46 0.950 . ?
C46 C47 1.362(19) . ?
C47 H47 0.950 . ?
C47 C48 1.382(16) . ?
C48 C52 1.520(16) . ?
C49 H49 1.000 . ?
C49 C50 1.53(2) . ?
C49 C51 1.54(2) . ?
C50 H50A 0.980 . ?
C50 H50B 0.980 . ?
C50 H50C 0.980 . ?
C51 H51A 0.980 . ?
C51 H51B 0.980 . ?
C51 H51C 0.980 . ?
C52 H52 1.000 . ?
C52 C53 1.511(18) . ?
C52 C54 1.543(14) . ?
C53 H53A 0.980 . ?
C53 H53B 0.980 . ?
C53 H53C 0.980 . ?
C54 H54A 0.980 . ?
C54 H54B 0.980 . ?
C54 H54C 0.980 . ?
N5 Si1 1.690(8) . ?
N5 Si2 1.689(7) . ?
Si1 C55 1.860(10) . ?
Si1 C56 1.883(14) . ?
Si1 C57 1.868(13) . ?
Si2 C58 1.867(12) . ?
Si2 C59 1.864(15) . ?
Si2 C60 1.899(11) . ?
C55 H55A 0.980 . ?
C55 H55B 0.980 . ?
C55 H55C 0.980 . ?
C56 H56A 0.980 . ?
C56 H56B 0.980 . ?
C56 H56C 0.980 . ?
C57 H57A 0.980 . ?
C57 H57B 0.980 . ?
C57 H57C 0.980 . ?
C58 H58A 0.980 . ?
C58 H58B 0.980 . ?
C58 H58C 0.980 . ?
C59 H59A 0.980 . ?
C59 H59B 0.980 . ?
C59 H59C 0.980 . ?
C60 H60A 0.980 . ?
C60 H60B 0.980 . ?
C60 H60C 0.980 . ?
N6 Si3 1.685(8) . ?
N6 Si4 1.707(7) . ?
Si3 C61 1.870(10) . ?
Si3 C62 1.880(12) . ?
Si3 C63 1.862(13) . ?
Si4 C64 1.865(11) . ?
Si4 C65 1.890(14) . ?
Si4 C66 1.840(15) . ?
C61 H61A 0.980 . ?
C61 H61B 0.980 . ?
C61 H61C 0.980 . ?
C62 H62A 0.980 . ?
C62 H62B 0.980 . ?
C62 H62C 0.980 . ?
C63 H63A 0.980 . ?
C63 H63B 0.980 . ?
C63 H63C 0.980 . ?
C64 H64A 0.980 . ?
C64 H64B 0.980 . ?
C64 H64C 0.980 . ?
C65 H65A 0.980 . ?
C65 H65B 0.980 . ?
C65 H65C 0.980 . ?
C66 H66A 0.980 . ?
C66 H66B 0.980 . ?
C66 H66C 0.980 . ?
O1 C67 1.36(2) . ?
O1 C70 1.51(3) . ?
C67 H67A 0.990 . ?
C67 H67B 0.990 . ?
C67 C68 1.37(2) . ?
C68 H68A 0.990 . ?
C68 H68B 0.990 . ?
C68 C69 1.49(3) . ?
C69 H69A 0.990 . ?
C69 H69B 0.990 . ?
C69 C70 1.48(3) . ?
C70 H70A 0.990 . ?
C70 H70B 0.990 . ?

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
Zn2 Zn1 Zn3 59.89(4) . . ?
Zn2 Zn1 Zn4 60.27(4) . . ?
Zn2 Zn1 H012 39.4(12) . . ?
Zn2 Zn1 H013 93.6(19) . . ?
Zn2 Zn1 H014 89(2) . . ?
Zn2 Zn1 C1 152.3(2) . . ?
Zn3 Zn1 Zn4 62.78(4) . . ?
Zn3 Zn1 H012 93(2) . . ?
Zn3 Zn1 H013 38.3(12) . . ?
Zn3 Zn1 H014 97.5(16) . . ?
Zn3 Zn1 C1 141.9(2) . . ?
Zn4 Zn1 H012 93.6(19) . . ?
Zn4 Zn1 H013 94(2) . . ?
Zn4 Zn1 H014 37.4(12) . . ?
Zn4 Zn1 C1 137.5(3) . . ?
H012 Zn1 H013 113(4) . . ?
H012 Zn1 H014 107(4) . . ?
H012 Zn1 C1 113.1(12) . . ?
H013 Zn1 H014 118(4) . . ?
H013 Zn1 C1 103.9(13) . . ?
H014 Zn1 C1 101.2(15) . . ?
Zn1 Zn2 Zn3 60.53(4) . . ?
Zn1 Zn2 Zn4 60.87(4) . . ?
Zn1 Zn2 H012 39.3(12) . . ?
Zn1 Zn2 H023 91(2) . . ?
Zn1 Zn2 H024 93.5(19) . . ?
Zn1 Zn2 C28 146.5(2) . . ?
Zn3 Zn2 Zn4 63.21(4) . . ?
Zn3 Zn2 H012 93(2) . . ?
Zn3 Zn2 H023 39.0(12) . . ?
Zn3 Zn2 H024 95.7(19) . . ?
Zn3 Zn2 C28 139.4(2) . . ?
Zn4 Zn2 H012 94.2(19) . . ?
Zn4 Zn2 H023 98.7(17) . . ?
Zn4 Zn2 H024 38.2(12) . . ?
Zn4 Zn2 C28 145.3(2) . . ?
H012 Zn2 H023 107(4) . . ?
H012 Zn2 H024 113(4) . . ?
H012 Zn2 C28 107.2(12) . . ?
H023 Zn2 H024 120(4) . . ?
H023 Zn2 C28 100.6(12) . . ?
H024 Zn2 C28 107.1(13) . . ?
Zn1 Zn3 Zn2 59.58(4) . . ?
Zn1 Zn3 Zn4 59.11(4) . . ?
Zn1 Zn3 H013 38.2(12) . . ?
Zn1 Zn3 H023 90(2) . . ?
Zn1 Zn3 H034 86(2) . . ?
Zn1 Zn3 N5 146.9(2) . . ?
Zn2 Zn3 Zn4 58.92(4) . . ?
Zn2 Zn3 H013 93.3(18) . . ?
Zn2 Zn3 H023 39.3(12) . . ?
Zn2 Zn3 H034 91.8(18) . . ?
Zn2 Zn3 N5 142.4(3) . . ?
Zn4 Zn3 H013 91(2) . . ?
Zn4 Zn3 H023 94.8(17) . . ?
Zn4 Zn3 H034 35.4(13) . . ?
Zn4 Zn3 N5 146.2(2) . . ?
H013 Zn3 H023 110(4) . . ?
H013 Zn3 H034 102(5) . . ?
H013 Zn3 N5 108.9(13) . . ?
H023 Zn3 H034 120(4) . . ?
H023 Zn3 N5 103.4(13) . . ?
H034 Zn3 N5 111.5(14) . . ?
Zn1 Zn4 Zn2 58.87(4) . . ?
Zn1 Zn4 Zn3 58.11(4) . . ?
Zn1 Zn4 H014 37.7(13) . . ?
Zn1 Zn4 H024 91.7(19) . . ?
Zn1 Zn4 H034 85(2) . . ?
Zn1 Zn4 N6 143.8(2) . . ?
Zn2 Zn4 Zn3 57.87(4) . . ?
Zn2 Zn4 H014 88(2) . . ?
Zn2 Zn4 H024 38.2(12) . . ?
Zn2 Zn4 H034 90.8(18) . . ?
Zn2 Zn4 N6 145.9(2) . . ?
Zn3 Zn4 H014 93.2(16) . . ?
Zn3 Zn4 H024 90.7(19) . . ?
Zn3 Zn4 H034 35.4(13) . . ?
Zn3 Zn4 N6 147.6(2) . . ?
H014 Zn4 H024 106(4) . . ?
H014 Zn4 H034 109(4) . . ?
H014 Zn4 N6 106.4(13) . . ?
H024 Zn4 H034 115(4) . . ?
H024 Zn4 N6 107.8(13) . . ?
H034 Zn4 N6 112.4(13) . . ?
Zn1 H012 Zn2 101(2) . . ?
Zn1 H013 Zn3 104(2) . . ?
Zn1 H014 Zn4 105(2) . . ?
Zn2 H023 Zn3 102(2) . . ?
Zn2 H024 Zn4 104(2) . . ?
Zn3 H034 Zn4 109(3) . . ?
C1 N1 C2 111.7(7) . . ?
C1 N1 C4 125.8(7) . . ?
C2 N1 C4 121.7(8) . . ?
C1 N2 C3 110.7(7) . . ?
C1 N2 C16 129.4(7) . . ?
C3 N2 C16 119.6(7) . . ?
Zn1 C1 N1 124.6(6) . . ?
Zn1 C1 N2 130.4(6) . . ?
N1 C1 N2 104.6(7) . . ?
N1 C2 H2 126.9 . . ?
N1 C2 C3 106.3(8) . . ?
H2 C2 C3 126.9 . . ?
N2 C3 C2 106.8(8) . . ?
N2 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
N1 C4 C5 117.2(8) . . ?
N1 C4 C9 117.4(8) . . ?
C5 C4 C9 125.2(8) . . ?
C4 C5 C6 116.0(9) . . ?
C4 C5 C10 123.6(8) . . ?
C6 C5 C10 120.3(9) . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.6(10) . . ?
H6 C6 C7 119.7 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.5(9) . . ?
H7 C7 C8 119.2 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.4(9) . . ?
H8 C8 C9 119.3 . . ?
C4 C9 C8 115.2(9) . . ?
C4 C9 C13 123.4(8) . . ?
C8 C9 C13 121.3(9) . . ?
C5 C10 H10 106.9 . . ?
C5 C10 C11 112.3(9) . . ?
C5 C10 C12 111.7(8) . . ?
H10 C10 C11 106.9 . . ?
H10 C10 C12 106.9 . . ?
C11 C10 C12 111.7(10) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 108.1 . . ?
C9 C13 C14 113.8(10) . . ?
C9 C13 C15 108.9(11) . . ?
H13 C13 C14 108.1 . . ?
H13 C13 C15 108.1 . . ?
C14 C13 C15 109.8(12) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C17 118.0(9) . . ?
N2 C16 C21 117.5(7) . . ?
C17 C16 C21 124.0(8) . . ?
C16 C17 C18 116.6(9) . . ?
C16 C17 C22 122.9(7) . . ?
C18 C17 C22 120.4(8) . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.3(9) . . ?
H18 C18 C19 119.4 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.1(8) . . ?
H19 C19 C20 120.0 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.2(10) . . ?
H20 C20 C21 119.4 . . ?
C16 C21 C20 116.6(9) . . ?
C16 C21 C25 123.6(8) . . ?
C20 C21 C25 119.7(10) . . ?
C17 C22 H22 107.1 . . ?
C17 C22 C23 111.4(8) . . ?
C17 C22 C24 112.7(8) . . ?
H22 C22 C23 107.1 . . ?
H22 C22 C24 107.1 . . ?
C23 C22 C24 111.2(8) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.2 . . ?
C21 C25 C26 116.6(9) . . ?
C21 C25 C27 108.5(10) . . ?
H25 C25 C26 107.2 . . ?
H25 C25 C27 107.2 . . ?
C26 C25 C27 109.6(15) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 N3 C29 111.6(8) . . ?
C28 N3 C31 126.4(7) . . ?
C29 N3 C31 122.0(7) . . ?
C28 N4 C30 112.3(7) . . ?
C28 N4 C43 123.9(7) . . ?
C30 N4 C43 123.6(8) . . ?
Zn2 C28 N3 129.9(6) . . ?
Zn2 C28 N4 127.3(6) . . ?
N3 C28 N4 102.7(7) . . ?
N3 C29 H29 126.7 . . ?
N3 C29 C30 106.6(8) . . ?
H29 C29 C30 126.7 . . ?
N4 C30 C29 106.7(8) . . ?
N4 C30 H30 126.6 . . ?
C29 C30 H30 126.6 . . ?
N3 C31 C32 116.3(7) . . ?
N3 C31 C36 120.0(7) . . ?
C32 C31 C36 123.7(8) . . ?
C31 C32 C33 116.5(8) . . ?
C31 C32 C37 123.4(8) . . ?
C33 C32 C37 120.0(8) . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.1(8) . . ?
H33 C33 C34 119.4 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(9) . . ?
H34 C34 C35 119.9 . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.9(8) . . ?
H35 C35 C36 119.1 . . ?
C31 C36 C35 116.5(7) . . ?
C31 C36 C40 121.8(8) . . ?
C35 C36 C40 121.7(7) . . ?
C32 C37 H37 108.3 . . ?
C32 C37 C38 111.1(9) . . ?
C32 C37 C39 111.2(8) . . ?
H37 C37 C38 108.3 . . ?
H37 C37 C39 108.3 . . ?
C38 C37 C39 109.5(9) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40 106.6 . . ?
C36 C40 C41 111.6(8) . . ?
C36 C40 C42 112.6(7) . . ?
H40 C40 C41 106.6 . . ?
H40 C40 C42 106.6 . . ?
C41 C40 C42 112.4(9) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C43 C44 117.6(7) . . ?
N4 C43 C48 116.9(8) . . ?
C44 C43 C48 125.6(9) . . ?
C43 C44 C45 114.1(9) . . ?
C43 C44 C49 122.9(9) . . ?
C45 C44 C49 123.0(9) . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.6(11) . . ?
H45 C45 C46 119.7 . . ?
C45 C46 H46 118.4 . . ?
C45 C46 C47 123.2(11) . . ?
H46 C46 C47 118.4 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.4(10) . . ?
H47 C47 C48 119.8 . . ?
C43 C48 C47 116.1(10) . . ?
C43 C48 C52 122.6(10) . . ?
C47 C48 C52 121.3(9) . . ?
C44 C49 H49 108.1 . . ?
C44 C49 C50 113.1(12) . . ?
C44 C49 C51 108.9(10) . . ?
H49 C49 C50 108.1 . . ?
H49 C49 C51 108.1 . . ?
C50 C49 C51 110.3(10) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52 107.8 . . ?
C48 C52 C53 111.2(10) . . ?
C48 C52 C54 111.6(10) . . ?
H52 C52 C53 107.8 . . ?
H52 C52 C54 107.8 . . ?
C53 C52 C54 110.3(9) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Zn3 N5 Si1 121.0(4) . . ?
Zn3 N5 Si2 112.4(4) . . ?
Si1 N5 Si2 126.5(4) . . ?
N5 Si1 C55 111.2(4) . . ?
N5 Si1 C56 110.5(6) . . ?
N5 Si1 C57 114.2(5) . . ?
C55 Si1 C56 109.9(7) . . ?
C55 Si1 C57 105.2(6) . . ?
C56 Si1 C57 105.5(6) . . ?
N5 Si2 C58 110.9(5) . . ?
N5 Si2 C59 112.0(5) . . ?
N5 Si2 C60 115.2(5) . . ?
C58 Si2 C59 107.6(6) . . ?
C58 Si2 C60 104.9(6) . . ?
C59 Si2 C60 105.7(7) . . ?
Si1 C55 H55A 109.5 . . ?
Si1 C55 H55B 109.5 . . ?
Si1 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si1 C56 H56A 109.5 . . ?
Si1 C56 H56B 109.5 . . ?
Si1 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si1 C57 H57A 109.5 . . ?
Si1 C57 H57B 109.5 . . ?
Si1 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si2 C58 H58A 109.5 . . ?
Si2 C58 H58B 109.5 . . ?
Si2 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si2 C59 H59A 109.5 . . ?
Si2 C59 H59B 109.5 . . ?
Si2 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si2 C60 H60A 109.5 . . ?
Si2 C60 H60B 109.5 . . ?
Si2 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Zn4 N6 Si3 120.2(4) . . ?
Zn4 N6 Si4 112.6(4) . . ?
Si3 N6 Si4 126.1(5) . . ?
N6 Si3 C61 110.6(4) . . ?
N6 Si3 C62 112.8(5) . . ?
N6 Si3 C63 113.6(5) . . ?
C61 Si3 C62 106.5(6) . . ?
C61 Si3 C63 108.0(6) . . ?
C62 Si3 C63 105.0(6) . . ?
N6 Si4 C64 111.3(5) . . ?
N6 Si4 C65 113.3(5) . . ?
N6 Si4 C66 113.2(5) . . ?
C64 Si4 C65 105.9(6) . . ?
C64 Si4 C66 108.3(6) . . ?
C65 Si4 C66 104.3(7) . . ?
Si3 C61 H61A 109.5 . . ?
Si3 C61 H61B 109.5 . . ?
Si3 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si3 C62 H62A 109.5 . . ?
Si3 C62 H62B 109.5 . . ?
Si3 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si3 C63 H63A 109.5 . . ?
Si3 C63 H63B 109.5 . . ?
Si3 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si4 C64 H64A 109.5 . . ?
Si4 C64 H64B 109.5 . . ?
Si4 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si4 C65 H65A 109.5 . . ?
Si4 C65 H65B 109.5 . . ?
Si4 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si4 C66 H66A 109.5 . . ?
Si4 C66 H66B 109.5 . . ?
Si4 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 O1 C70 103.1(14) . . ?
O1 C67 H67A 108.2 . . ?
O1 C67 H67B 108.2 . . ?
O1 C67 C68 116.5(19) . . ?
H67A C67 H67B 107.3 . . ?
H67A C67 C68 108.2 . . ?
H67B C67 C68 108.2 . . ?
C67 C68 H68A 110.7 . . ?
C67 C68 H68B 110.7 . . ?
C67 C68 C69 105.4(15) . . ?
H68A C68 H68B 108.8 . . ?
H68A C68 C69 110.7 . . ?
H68B C68 C69 110.7 . . ?
C68 C69 H69A 111.1 . . ?
C68 C69 H69B 111.1 . . ?
C68 C69 C70 103.4(15) . . ?
H69A C69 H69B 109.0 . . ?
H69A C69 C70 111.1 . . ?
H69B C69 C70 111.1 . . ?
O1 C70 C69 105.7(17) . . ?
O1 C70 H70A 110.6 . . ?
O1 C70 H70B 110.6 . . ?
C69 C70 H70A 110.6 . . ?
C69 C70 H70B 110.6 . . ?
H70A C70 H70B 108.7 . . ?

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
Zn3 Zn1 H012 Zn2 -32(4) . . . . ?
Zn4 Zn1 H012 Zn2 31(4) . . . . ?
H013 Zn1 H012 Zn2 -66(5) . . . . ?
H014 Zn1 H012 Zn2 66(5) . . . . ?
C1 Zn1 H012 Zn2 177(3) . . . . ?
Zn3 Zn2 H012 Zn1 33(4) . . . . ?
Zn4 Zn2 H012 Zn1 -31(4) . . . . ?
H023 Zn2 H012 Zn1 70(5) . . . . ?
H024 Zn2 H012 Zn1 -65(5) . . . . ?
C28 Zn2 H012 Zn1 177(3) . . . . ?
Zn2 Zn1 H013 Zn3 27(4) . . . . ?
Zn4 Zn1 H013 Zn3 -34(4) . . . . ?
H012 Zn1 H013 Zn3 62(5) . . . . ?
H014 Zn1 H013 Zn3 -64(6) . . . . ?
C1 Zn1 H013 Zn3 -175(3) . . . . ?
Zn2 Zn3 H013 Zn1 -27(4) . . . . ?
Zn4 Zn3 H013 Zn1 32(4) . . . . ?
H023 Zn3 H013 Zn1 -63(5) . . . . ?
H034 Zn3 H013 Zn1 66(5) . . . . ?
N5 Zn3 H013 Zn1 -176(3) . . . . ?
Zn2 Zn4 H014 Zn1 38(4) . . . . ?
Zn3 Zn4 H014 Zn1 -20(4) . . . . ?
H024 Zn4 H014 Zn1 72(5) . . . . ?
H034 Zn4 H014 Zn1 -53(5) . . . . ?
N6 Zn4 H014 Zn1 -174(3) . . . . ?
Zn2 Zn1 H014 Zn4 -38(4) . . . . ?
Zn3 Zn1 H014 Zn4 21(5) . . . . ?
H012 Zn1 H014 Zn4 -74(5) . . . . ?
H013 Zn1 H014 Zn4 55(6) . . . . ?
C1 Zn1 H014 Zn4 168(4) . . . . ?
Zn1 Zn3 H023 Zn2 36(4) . . . . ?
Zn4 Zn3 H023 Zn2 -23(4) . . . . ?
H013 Zn3 H023 Zn2 70(5) . . . . ?
H034 Zn3 H023 Zn2 -49(6) . . . . ?
N5 Zn3 H023 Zn2 -174(3) . . . . ?
Zn1 Zn2 H023 Zn3 -36(4) . . . . ?
Zn4 Zn2 H023 Zn3 24(4) . . . . ?
H012 Zn2 H023 Zn3 -73(5) . . . . ?
H024 Zn2 H023 Zn3 58(6) . . . . ?
C28 Zn2 H023 Zn3 175(3) . . . . ?
Zn1 Zn2 H024 Zn4 30(4) . . . . ?
Zn3 Zn2 H024 Zn4 -31(4) . . . . ?
H012 Zn2 H024 Zn4 65(5) . . . . ?
H023 Zn2 H024 Zn4 -63(6) . . . . ?
C28 Zn2 H024 Zn4 -177(3) . . . . ?
Zn1 Zn4 H024 Zn2 -29(4) . . . . ?
Zn3 Zn4 H024 Zn2 29(4) . . . . ?
H014 Zn4 H024 Zn2 -65(5) . . . . ?
H034 Zn4 H024 Zn2 56(6) . . . . ?
N6 Zn4 H024 Zn2 -178(3) . . . . ?
Zn1 Zn4 H034 Zn3 38(5) . . . . ?
Zn2 Zn4 H034 Zn3 -20(5) . . . . ?
H014 Zn4 H034 Zn3 68(6) . . . . ?
H024 Zn4 H034 Zn3 -51(6) . . . . ?
N6 Zn4 H034 Zn3 -175(3) . . . . ?
Zn1 Zn3 H034 Zn4 -39(5) . . . . ?
Zn2 Zn3 H034 Zn4 21(5) . . . . ?
H013 Zn3 H034 Zn4 -73(6) . . . . ?
H023 Zn3 H034 Zn4 49(7) . . . . ?
N5 Zn3 H034 Zn4 170(4) . . . . ?
C2 N1 C1 Zn1 -172.6(8) . . . . ?
C2 N1 C1 N2 0.8(11) . . . . ?
C4 N1 C1 Zn1 -3.2(14) . . . . ?
C4 N1 C1 N2 170.3(9) . . . . ?
C3 N2 C1 Zn1 171.6(8) . . . . ?
C3 N2 C1 N1 -1.3(11) . . . . ?
C16 N2 C1 Zn1 -1.7(15) . . . . ?
C16 N2 C1 N1 -174.6(9) . . . . ?
C1 N1 C2 C3 0.0(13) . . . . ?
C4 N1 C2 C3 -169.9(10) . . . . ?
N1 C2 C3 N2 -0.9(13) . . . . ?
C1 N2 C3 C2 1.4(13) . . . . ?
C16 N2 C3 C2 175.4(9) . . . . ?
C1 N1 C4 C5 -89.8(12) . . . . ?
C1 N1 C4 C9 94.2(11) . . . . ?
C2 N1 C4 C5 78.7(11) . . . . ?
C2 N1 C4 C9 -97.3(12) . . . . ?
N1 C4 C5 C6 -174.9(8) . . . . ?
N1 C4 C5 C10 2.8(14) . . . . ?
C9 C4 C5 C6 0.8(14) . . . . ?
C9 C4 C5 C10 178.5(9) . . . . ?
C4 C5 C6 C7 -0.4(14) . . . . ?
C10 C5 C6 C7 -178.3(10) . . . . ?
C5 C6 C7 C8 -0.2(16) . . . . ?
C6 C7 C8 C9 0.6(16) . . . . ?
C7 C8 C9 C4 -0.3(14) . . . . ?
C7 C8 C9 C13 175.7(10) . . . . ?
N1 C4 C9 C8 175.3(8) . . . . ?
N1 C4 C9 C13 -0.6(14) . . . . ?
C5 C4 C9 C8 -0.4(14) . . . . ?
C5 C4 C9 C13 -176.3(10) . . . . ?
C4 C5 C10 C11 138.0(10) . . . . ?
C4 C5 C10 C12 -95.6(12) . . . . ?
C6 C5 C10 C11 -44.3(13) . . . . ?
C6 C5 C10 C12 82.1(12) . . . . ?
C4 C9 C13 C14 -143.2(11) . . . . ?
C4 C9 C13 C15 94.0(13) . . . . ?
C8 C9 C13 C14 41.2(14) . . . . ?
C8 C9 C13 C15 -81.6(14) . . . . ?
C1 N2 C16 C17 75.3(13) . . . . ?
C1 N2 C16 C21 -111.9(11) . . . . ?
C3 N2 C16 C17 -97.5(11) . . . . ?
C3 N2 C16 C21 75.3(12) . . . . ?
N2 C16 C17 C18 168.0(8) . . . . ?
N2 C16 C17 C22 -10.8(13) . . . . ?
C21 C16 C17 C18 -4.3(14) . . . . ?
C21 C16 C17 C22 177.0(9) . . . . ?
C16 C17 C18 C19 -0.2(15) . . . . ?
C22 C17 C18 C19 178.6(10) . . . . ?
C17 C18 C19 C20 3.5(18) . . . . ?
C18 C19 C20 C21 -2.7(18) . . . . ?
C19 C20 C21 C16 -1.4(16) . . . . ?
C19 C20 C21 C25 174.9(10) . . . . ?
N2 C16 C21 C20 -167.3(9) . . . . ?
N2 C16 C21 C25 16.5(14) . . . . ?
C17 C16 C21 C20 5.0(14) . . . . ?
C17 C16 C21 C25 -171.2(9) . . . . ?
C16 C17 C22 C23 -140.3(9) . . . . ?
C16 C17 C22 C24 93.9(10) . . . . ?
C18 C17 C22 C23 40.9(12) . . . . ?
C18 C17 C22 C24 -84.8(11) . . . . ?
C16 C21 C25 C26 -129.5(12) . . . . ?
C16 C21 C25 C27 106.1(19) . . . . ?
C20 C21 C25 C26 54.4(16) . . . . ?
C20 C21 C25 C27 -70(2) . . . . ?
C30 N4 C28 Zn2 -178.5(5) . . . . ?
C30 N4 C28 N3 -0.9(8) . . . . ?
C43 N4 C28 Zn2 -4.0(10) . . . . ?
C43 N4 C28 N3 173.6(7) . . . . ?
C29 N3 C28 Zn2 178.7(6) . . . . ?
C29 N3 C28 N4 1.1(8) . . . . ?
C31 N3 C28 Zn2 1.0(11) . . . . ?
C31 N3 C28 N4 -176.5(7) . . . . ?
C28 N3 C29 C30 -1.0(9) . . . . ?
C31 N3 C29 C30 176.8(7) . . . . ?
N3 C29 C30 N4 0.4(9) . . . . ?
C28 N4 C30 C29 0.3(9) . . . . ?
C43 N4 C30 C29 -174.2(7) . . . . ?
C28 N3 C31 C32 -107.5(9) . . . . ?
C28 N3 C31 C36 74.1(11) . . . . ?
C29 N3 C31 C32 75.0(10) . . . . ?
C29 N3 C31 C36 -103.3(9) . . . . ?
N3 C31 C32 C33 -173.9(8) . . . . ?
N3 C31 C32 C37 9.1(13) . . . . ?
C36 C31 C32 C33 4.4(14) . . . . ?
C36 C31 C32 C37 -172.6(9) . . . . ?
C31 C32 C33 C34 -0.7(14) . . . . ?
C37 C32 C33 C34 176.4(9) . . . . ?
C32 C33 C34 C35 -1.9(15) . . . . ?
C33 C34 C35 C36 1.0(15) . . . . ?
C34 C35 C36 C31 2.4(13) . . . . ?
C34 C35 C36 C40 179.8(9) . . . . ?
N3 C31 C36 C35 173.0(8) . . . . ?
N3 C31 C36 C40 -4.3(13) . . . . ?
C32 C31 C36 C35 -5.2(13) . . . . ?
C32 C31 C36 C40 177.4(9) . . . . ?
C31 C32 C37 C38 123.3(11) . . . . ?
C31 C32 C37 C39 -114.5(11) . . . . ?
C33 C32 C37 C38 -53.5(12) . . . . ?
C33 C32 C37 C39 68.7(13) . . . . ?
C31 C36 C40 C41 -151.0(9) . . . . ?
C31 C36 C40 C42 81.5(11) . . . . ?
C35 C36 C40 C41 31.8(13) . . . . ?
C35 C36 C40 C42 -95.7(11) . . . . ?
C28 N4 C43 C44 90.8(10) . . . . ?
C28 N4 C43 C48 -88.9(10) . . . . ?
C30 N4 C43 C44 -95.3(10) . . . . ?
C30 N4 C43 C48 85.0(10) . . . . ?
N4 C43 C44 C45 179.8(8) . . . . ?
N4 C43 C44 C49 -0.3(15) . . . . ?
C48 C43 C44 C45 -0.5(14) . . . . ?
C48 C43 C44 C49 179.4(10) . . . . ?
C43 C44 C45 C46 -0.8(15) . . . . ?
C49 C44 C45 C46 179.2(12) . . . . ?
C44 C45 C46 C47 2.0(19) . . . . ?
C45 C46 C47 C48 -2(2) . . . . ?
N4 C43 C48 C47 -179.5(9) . . . . ?
N4 C43 C48 C52 -1.1(13) . . . . ?
C44 C43 C48 C47 0.8(15) . . . . ?
C44 C43 C48 C52 179.2(9) . . . . ?
C46 C47 C48 C43 0.2(17) . . . . ?
C46 C47 C48 C52 -178.1(11) . . . . ?
C43 C44 C49 C50 -145.5(10) . . . . ?
C43 C44 C49 C51 91.5(12) . . . . ?
C45 C44 C49 C50 34.5(15) . . . . ?
C45 C44 C49 C51 -88.6(13) . . . . ?
C43 C48 C52 C53 -96.8(12) . . . . ?
C43 C48 C52 C54 139.5(10) . . . . ?
C47 C48 C52 C53 81.4(13) . . . . ?
C47 C48 C52 C54 -42.2(14) . . . . ?
Zn3 N5 Si1 C55 1.9(8) . . . . ?
Zn3 N5 Si1 C56 -120.4(6) . . . . ?
Zn3 N5 Si1 C57 120.8(6) . . . . ?
Si2 N5 Si1 C55 -179.9(7) . . . . ?
Si2 N5 Si1 C56 57.8(8) . . . . ?
Si2 N5 Si1 C57 -61.0(8) . . . . ?
Zn3 N5 Si2 C58 -43.7(6) . . . . ?
Zn3 N5 Si2 C59 76.5(6) . . . . ?
Zn3 N5 Si2 C60 -162.7(7) . . . . ?
Si1 N5 Si2 C58 138.0(7) . . . . ?
Si1 N5 Si2 C59 -101.8(8) . . . . ?
Si1 N5 Si2 C60 19.0(10) . . . . ?
Zn4 N6 Si3 C61 9.3(7) . . . . ?
Zn4 N6 Si3 C62 128.4(6) . . . . ?
Zn4 N6 Si3 C63 -112.4(6) . . . . ?
Si4 N6 Si3 C61 176.7(6) . . . . ?
Si4 N6 Si3 C62 -64.2(8) . . . . ?
Si4 N6 Si3 C63 55.1(8) . . . . ?
Zn4 N6 Si4 C64 67.1(6) . . . . ?
Zn4 N6 Si4 C65 -173.7(6) . . . . ?
Zn4 N6 Si4 C66 -55.2(7) . . . . ?
Si3 N6 Si4 C64 -101.2(7) . . . . ?
Si3 N6 Si4 C65 18.0(9) . . . . ?
Si3 N6 Si4 C66 136.6(7) . . . . ?
C70 O1 C67 C68 -10(3) . . . . ?
O1 C67 C68 C69 -5(3) . . . . ?
C67 C68 C69 C70 18(3) . . . . ?
C68 C69 C70 O1 -24(2) . . . . ?
C67 O1 C70 C69 21(2) . . . . ?

_refine_diff_density_max         2.740
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.118

_shelxl_version_number           2014-3
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_ar1402
_database_code_depnum_ccdc_archive 'CCDC 1042315'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H60 N4 O0.50 Si4 Zn'
_chemical_formula_sum            'C33 H60 N4 O0.50 Si4 Zn'
_chemical_formula_weight         698.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 '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'
O O 0.0106 0.0060 '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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.938(2)
_cell_length_b                   18.8738(14)
_cell_length_c                   21.985(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.304(15)
_cell_angle_gamma                90.00
_cell_volume                     7938.4(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7679
_cell_measurement_theta_min      2.8417
_cell_measurement_theta_max      27.7541

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3008
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_min  0.85770
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            69144
_diffrn_reflns_av_R_equivalents  0.1095
_diffrn_reflns_av_sigmaI/netI    0.1371
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         27.00
_reflns_number_total             16583
_reflns_number_gt                8990
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
The solvent of crystallisation THF molecule and both HMDS ligands
of one of the crystallographically unique Zn complexes were modelled
as disordered. To obtain suitable geometric features it was
necessary to restrain the Si-C, C-C and O-C bond lengths of these
disordered groups. Disorder in the HMDS ligands was refined
with anisotropic non-H atoms and by constraining the sum
of sof factors to be one. After several trail calculations, the sof
of the solvent THF molecule were set to 0.5. The atoms of the THF
solvent could only be refined isotropically.


 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0263P)²+4.4057P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16583
_refine_ls_number_parameters     854
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.0700
_refine_ls_wR_factor_ref         0.1250
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.40131(2) 0.26885(2) 0.51928(2) 0.01733(12) Uani 1 1 d . . .
Zn2 Zn -0.09722(2) 0.22582(3) 0.52003(3) 0.02299(13) Uani 1 1 d . B .
Si1 Si 0.32183(6) 0.36714(6) 0.38727(6) 0.0245(3) Uani 1 1 d . . .
Si2 Si 0.24183(6) 0.25268(7) 0.41292(7) 0.0261(3) Uani 1 1 d . . .
Si3 Si 0.46779(6) 0.14806(6) 0.47638(6) 0.0242(3) Uani 1 1 d . . .
Si4 Si 0.55197(6) 0.28069(7) 0.52722(7) 0.0300(3) Uani 1 1 d . . .
Si5 Si -0.24306(7) 0.23365(7) 0.38428(7) 0.0362(3) Uani 1 1 d . B .
Si8 Si -0.01804(6) 0.33810(8) 0.48056(7) 0.0326(3) Uani 1 1 d . B .
O1 O 0.6836(5) 0.0418(5) 0.7157(5) 0.060(3) Uiso 0.50 1 d PD A 1
N1 N 0.31437(16) 0.30371(17) 0.43888(16) 0.0204(8) Uani 1 1 d . . .
N2 N 0.48020(16) 0.23160(17) 0.51065(17) 0.0207(8) Uani 1 1 d . . .
N3 N 0.42267(18) 0.21951(18) 0.66706(18) 0.0263(9) Uani 1 1 d . . .
N4 N 0.41302(18) 0.33203(18) 0.65369(18) 0.0282(9) Uani 1 1 d . . .
N5 N -0.17128(17) 0.18334(18) 0.43427(18) 0.0262(9) Uani 1 1 d . . .
N6 N -0.01093(17) 0.2629(2) 0.52669(18) 0.0328(10) Uani 1 1 d . . .
N7 N -0.11142(19) 0.29161(18) 0.64476(18) 0.0275(9) Uani 1 1 d . B .
N8 N -0.12257(18) 0.17943(18) 0.64214(18) 0.0249(9) Uani 1 1 d . B .
C1 C 0.3760(2) 0.3363(2) 0.3475(2) 0.0321(12) Uani 1 1 d . . .
H1A H 0.4198 0.3158 0.3838 0.048 Uiso 1 1 calc R . .
H1B H 0.3864 0.3767 0.3260 0.048 Uiso 1 1 calc R . .
H1C H 0.3500 0.3004 0.3118 0.048 Uiso 1 1 calc R . .
C2 C 0.2365(2) 0.3948(3) 0.3100(2) 0.0433(14) Uani 1 1 d . . .
H2A H 0.2074 0.4185 0.3264 0.065 Uiso 1 1 calc R . .
H2B H 0.2119 0.3529 0.2828 0.065 Uiso 1 1 calc R . .
H2C H 0.2456 0.4274 0.2808 0.065 Uiso 1 1 calc R . .
C3 C 0.3598(2) 0.4513(2) 0.4366(2) 0.0373(12) Uani 1 1 d . . .
H3A H 0.4043 0.4410 0.4785 0.056 Uiso 1 1 calc R . .
H3B H 0.3273 0.4722 0.4501 0.056 Uiso 1 1 calc R . .
H3C H 0.3676 0.4847 0.4070 0.056 Uiso 1 1 calc R . .
C4 C 0.1583(2) 0.3031(2) 0.3852(3) 0.0421(14) Uani 1 1 d . . .
H4A H 0.1466 0.3303 0.3429 0.063 Uiso 1 1 calc R . .
H4B H 0.1643 0.3355 0.4226 0.063 Uiso 1 1 calc R . .
H4C H 0.1204 0.2697 0.3757 0.063 Uiso 1 1 calc R . .
C5 C 0.2240(2) 0.1936(2) 0.3374(2) 0.0386(13) Uani 1 1 d . . .
H5A H 0.2667 0.1677 0.3475 0.058 Uiso 1 1 calc R . .
H5B H 0.2091 0.2224 0.2954 0.058 Uiso 1 1 calc R . .
H5C H 0.1870 0.1598 0.3298 0.058 Uiso 1 1 calc R . .
C6 C 0.2515(2) 0.1968(2) 0.4877(2) 0.0304(11) Uani 1 1 d . . .
H6A H 0.2941 0.1681 0.5053 0.046 Uiso 1 1 calc R . .
H6B H 0.2109 0.1655 0.4719 0.046 Uiso 1 1 calc R . .
H6C H 0.2547 0.2275 0.5251 0.046 Uiso 1 1 calc R . .
C7 C 0.4418(2) 0.1463(3) 0.3817(2) 0.0412(13) Uani 1 1 d . . .
H7A H 0.3986 0.1735 0.3552 0.062 Uiso 1 1 calc R . .
H7B H 0.4341 0.0972 0.3652 0.062 Uiso 1 1 calc R . .
H7C H 0.4790 0.1674 0.3752 0.062 Uiso 1 1 calc R . .
C8 C 0.5481(2) 0.0914(2) 0.5220(2) 0.0340(12) Uani 1 1 d . . .
H8A H 0.5592 0.0837 0.5704 0.051 Uiso 1 1 calc R . .
H8B H 0.5874 0.1152 0.5213 0.051 Uiso 1 1 calc R . .
H8C H 0.5396 0.0456 0.4981 0.051 Uiso 1 1 calc R . .
C9 C 0.3949(2) 0.1015(2) 0.4800(2) 0.0303(11) Uani 1 1 d . . .
H9A H 0.3514 0.1280 0.4529 0.045 Uiso 1 1 calc R . .
H9B H 0.4052 0.0980 0.5286 0.045 Uiso 1 1 calc R . .
H9C H 0.3896 0.0538 0.4604 0.045 Uiso 1 1 calc R . .
C10 C 0.5825(2) 0.2652(3) 0.4621(3) 0.0430(14) Uani 1 1 d . . .
H10A H 0.5451 0.2777 0.4153 0.065 Uiso 1 1 calc R . .
H10B H 0.5948 0.2152 0.4629 0.065 Uiso 1 1 calc R . .
H10C H 0.6236 0.2947 0.4740 0.065 Uiso 1 1 calc R . .
C11 C 0.5348(2) 0.3774(2) 0.5242(3) 0.0438(14) Uani 1 1 d . . .
H11A H 0.5161 0.3886 0.5554 0.066 Uiso 1 1 calc R . .
H11B H 0.5008 0.3912 0.4764 0.066 Uiso 1 1 calc R . .
H11C H 0.5785 0.4035 0.5391 0.066 Uiso 1 1 calc R . .
C12 C 0.6312(2) 0.2639(3) 0.6143(3) 0.0481(14) Uani 1 1 d . . .
H12A H 0.6207 0.2759 0.6515 0.072 Uiso 1 1 calc R . .
H12B H 0.6701 0.2932 0.6188 0.072 Uiso 1 1 calc R . .
H12C H 0.6442 0.2137 0.6179 0.072 Uiso 1 1 calc R . .
C13 C 0.4126(2) 0.2715(2) 0.6198(2) 0.0214(10) Uani 1 1 d . . .
C14 C 0.4289(3) 0.2480(2) 0.7273(2) 0.0402(13) Uani 1 1 d . . .
H14A H 0.4362 0.2222 0.7674 0.048 Uiso 1 1 calc R . .
C15 C 0.4228(3) 0.3185(3) 0.7197(2) 0.0425(14) Uani 1 1 d . . .
H15A H 0.4247 0.3522 0.7528 0.051 Uiso 1 1 calc R . .
C16 C 0.4283(2) 0.1439(2) 0.6596(2) 0.0248(11) Uani 1 1 d . . .
C17 C 0.4925(2) 0.1169(2) 0.6708(2) 0.0281(11) Uani 1 1 d . . .
C18 C 0.4982(3) 0.0446(2) 0.6655(2) 0.0348(12) Uani 1 1 d . . .
H18A H 0.5410 0.0251 0.6724 0.042 Uiso 1 1 calc R . .
C19 C 0.4425(3) 0.0003(3) 0.6503(3) 0.0415(13) Uani 1 1 d . . .
H19A H 0.4465 -0.0491 0.6451 0.050 Uiso 1 1 calc R . .
C20 C 0.3812(3) 0.0280(2) 0.6428(3) 0.0413(13) Uani 1 1 d . . .
H20A H 0.3435 -0.0032 0.6331 0.050 Uiso 1 1 calc R . .
C21 C 0.3727(2) 0.1000(2) 0.6489(2) 0.0323(12) Uani 1 1 d . . .
C22 C 0.5536(2) 0.1658(2) 0.6889(2) 0.0406(13) Uani 1 1 d . . .
H22A H 0.5953 0.1377 0.7001 0.061 Uiso 1 1 calc R . .
H22B H 0.5622 0.1949 0.7292 0.061 Uiso 1 1 calc R . .
H22C H 0.5429 0.1967 0.6490 0.061 Uiso 1 1 calc R . .
C23 C 0.3067(2) 0.1275(2) 0.6461(3) 0.0411(13) Uani 1 1 d . . .
H23A H 0.2660 0.1090 0.6044 0.062 Uiso 1 1 calc R . .
H23B H 0.3065 0.1793 0.6445 0.062 Uiso 1 1 calc R . .
H23C H 0.3050 0.1118 0.6878 0.062 Uiso 1 1 calc R . .
C24 C 0.4065(2) 0.4048(2) 0.6301(2) 0.0225(10) Uani 1 1 d . . .
C25 C 0.3403(2) 0.4352(2) 0.5965(2) 0.0261(11) Uani 1 1 d . . .
C26 C 0.3363(2) 0.5071(2) 0.5832(2) 0.0339(12) Uani 1 1 d . . .
H26A H 0.2919 0.5296 0.5609 0.041 Uiso 1 1 calc R . .
C27 C 0.3953(3) 0.5467(2) 0.6014(2) 0.0375(13) Uani 1 1 d . . .
H27A H 0.3914 0.5960 0.5915 0.045 Uiso 1 1 calc R . .
C28 C 0.4606(3) 0.5148(2) 0.6344(2) 0.0366(12) Uani 1 1 d . . .
H28A H 0.5011 0.5424 0.6463 0.044 Uiso 1 1 calc R . .
C29 C 0.4675(2) 0.4433(2) 0.6501(2) 0.0282(11) Uani 1 1 d . . .
C30 C 0.2751(2) 0.3921(2) 0.5753(3) 0.0402(13) Uani 1 1 d . . .
H30A H 0.2811 0.3630 0.6147 0.060 Uiso 1 1 calc R . .
H30B H 0.2668 0.3613 0.5361 0.060 Uiso 1 1 calc R . .
H30C H 0.2352 0.4239 0.5612 0.060 Uiso 1 1 calc R . .
C31 C 0.5387(2) 0.4093(3) 0.6906(2) 0.0461(14) Uani 1 1 d . . .
H31A H 0.5383 0.3630 0.6701 0.069 Uiso 1 1 calc R . .
H31B H 0.5501 0.4029 0.7393 0.069 Uiso 1 1 calc R . .
H31C H 0.5739 0.4398 0.6887 0.069 Uiso 1 1 calc R . .
C41 C -0.2551(2) 0.3009(2) 0.4394(3) 0.0432(14) Uani 1 1 d . . .
H41A H -0.2116 0.3276 0.4661 0.065 Uiso 1 1 calc R B .
H41B H -0.2673 0.2771 0.4715 0.065 Uiso 1 1 calc R . .
H41C H -0.2928 0.3334 0.4095 0.065 Uiso 1 1 calc R . .
C42 C -0.2393(3) 0.2799(3) 0.3106(2) 0.0557(16) Uani 1 1 d . . .
H42A H -0.1941 0.3038 0.3284 0.084 Uiso 1 1 calc R B .
H42B H -0.2770 0.3150 0.2898 0.084 Uiso 1 1 calc R . .
H42C H -0.2449 0.2451 0.2752 0.084 Uiso 1 1 calc R . .
C43 C -0.3283(3) 0.1835(3) 0.3429(3) 0.075(2) Uani 1 1 d . . .
H43A H -0.3311 0.1543 0.3783 0.112 Uiso 1 1 calc R B .
H43B H -0.3308 0.1531 0.3057 0.112 Uiso 1 1 calc R . .
H43C H -0.3673 0.2172 0.3234 0.112 Uiso 1 1 calc R . .
Si6 Si -0.1413(3) 0.1059(4) 0.4140(3) 0.0292(12) Uani 0.536(4) 1 d PD B 1
Si7 Si 0.0684(4) 0.2209(3) 0.5647(4) 0.0314(12) Uani 0.549(4) 1 d PD B 1
C44 C -0.1154(7) 0.1170(12) 0.3450(6) 0.047(3) Uani 0.536(4) 1 d PD B 1
H44A H -0.1567 0.1287 0.3005 0.070 Uiso 0.536(4) 1 calc PR B 1
H44B H -0.0948 0.0728 0.3400 0.070 Uiso 0.536(4) 1 calc PR B 1
H44C H -0.0810 0.1553 0.3583 0.070 Uiso 0.536(4) 1 calc PR B 1
C45 C -0.0694(4) 0.0615(4) 0.4914(4) 0.037(2) Uani 0.536(4) 1 d PD B 1
H45A H -0.0283 0.0924 0.5122 0.055 Uiso 0.536(4) 1 calc PR B 1
H45B H -0.0575 0.0167 0.4771 0.055 Uiso 0.536(4) 1 calc PR B 1
H45C H -0.0846 0.0519 0.5258 0.055 Uiso 0.536(4) 1 calc PR B 1
C46 C -0.2122(5) 0.0374(5) 0.3776(6) 0.052(3) Uani 0.536(4) 1 d PD B 1
H46A H -0.2323 0.0323 0.4086 0.078 Uiso 0.536(4) 1 calc PR B 1
H46B H -0.1927 -0.0081 0.3740 0.078 Uiso 0.536(4) 1 calc PR B 1
H46C H -0.2488 0.0522 0.3312 0.078 Uiso 0.536(4) 1 calc PR B 1
C47 C 0.0804(16) 0.1673(12) 0.4995(15) 0.042(5) Uani 0.549(4) 1 d PD B 1
H47A H 0.0391 0.1374 0.4729 0.063 Uiso 0.549(4) 1 calc PR B 1
H47B H 0.1219 0.1373 0.5239 0.063 Uiso 0.549(4) 1 calc PR B 1
H47C H 0.0863 0.1992 0.4676 0.063 Uiso 0.549(4) 1 calc PR B 1
C48 C 0.0719(4) 0.1597(5) 0.6334(4) 0.043(3) Uani 0.549(4) 1 d PD B 1
H48A H 0.0787 0.1873 0.6740 0.065 Uiso 0.549(4) 1 calc PR B 1
H48B H 0.1109 0.1265 0.6474 0.065 Uiso 0.549(4) 1 calc PR B 1
H48C H 0.0280 0.1332 0.6147 0.065 Uiso 0.549(4) 1 calc PR B 1
C49 C 0.1510(4) 0.2727(5) 0.6099(5) 0.054(3) Uani 0.549(4) 1 d PD B 1
H49A H 0.1581 0.2988 0.5754 0.082 Uiso 0.549(4) 1 calc PR B 1
H49B H 0.1903 0.2404 0.6358 0.082 Uiso 0.549(4) 1 calc PR B 1
H49C H 0.1480 0.3063 0.6424 0.082 Uiso 0.549(4) 1 calc PR B 1
C50 C -0.0977(2) 0.3895(2) 0.4612(2) 0.0342(12) Uani 1 1 d . . .
H50A H -0.0976 0.4003 0.5048 0.051 Uiso 1 1 calc R B .
H50B H -0.1393 0.3616 0.4308 0.051 Uiso 1 1 calc R . .
H50C H -0.0983 0.4338 0.4377 0.051 Uiso 1 1 calc R . .
C51 C -0.0254(2) 0.3216(3) 0.3929(2) 0.0397(13) Uani 1 1 d . . .
H51A H 0.0183 0.3012 0.3992 0.060 Uiso 1 1 calc R B .
H51B H -0.0346 0.3665 0.3675 0.060 Uiso 1 1 calc R . .
H51C H -0.0640 0.2886 0.3663 0.060 Uiso 1 1 calc R . .
C52 C 0.0572(3) 0.4009(3) 0.5277(3) 0.070(2) Uani 1 1 d . . .
H52A H 0.0629 0.4116 0.5738 0.106 Uiso 1 1 calc R B .
H52B H 0.0478 0.4448 0.5008 0.106 Uiso 1 1 calc R . .
H52C H 0.1001 0.3790 0.5330 0.106 Uiso 1 1 calc R . .
C53 C -0.1111(2) 0.2334(2) 0.6080(2) 0.0221(10) Uani 1 1 d . . .
C54 C -0.1233(3) 0.2738(3) 0.6988(2) 0.0419(13) Uani 1 1 d . . .
H54A H -0.1262 0.3055 0.7308 0.050 Uiso 1 1 calc R B .
C55 C -0.1299(3) 0.2032(3) 0.6975(2) 0.0423(14) Uani 1 1 d . B .
H55A H -0.1380 0.1751 0.7287 0.051 Uiso 1 1 calc R . .
C56 C -0.1032(2) 0.3653(2) 0.6311(2) 0.0262(11) Uani 1 1 d . . .
C57 C -0.0359(2) 0.3907(2) 0.6524(2) 0.0305(11) Uani 1 1 d . B .
C58 C -0.0298(2) 0.4617(2) 0.6406(2) 0.0350(12) Uani 1 1 d . . .
H58A H 0.0150 0.4805 0.6536 0.042 Uiso 1 1 calc R B .
C59 C -0.0874(2) 0.5058(2) 0.6103(2) 0.0343(12) Uani 1 1 d . B .
H59A H -0.0819 0.5540 0.6015 0.041 Uiso 1 1 calc R . .
C60 C -0.1523(2) 0.4802(2) 0.5930(2) 0.0309(12) Uani 1 1 d . . .
H60A H -0.1915 0.5111 0.5731 0.037 Uiso 1 1 calc R B .
C61 C -0.1615(2) 0.4095(2) 0.6043(2) 0.0283(11) Uani 1 1 d . B .
C62 C 0.0270(2) 0.3434(3) 0.6876(2) 0.0422(13) Uani 1 1 d . . .
H62A H 0.0696 0.3721 0.7055 0.063 Uiso 1 1 calc R B .
H62B H 0.0262 0.3088 0.6539 0.063 Uiso 1 1 calc R . .
H62C H 0.0263 0.3184 0.7263 0.063 Uiso 1 1 calc R . .
C63 C -0.2324(2) 0.3840(2) 0.5907(3) 0.0406(13) Uani 1 1 d . . .
H63A H -0.2364 0.3329 0.5813 0.061 Uiso 1 1 calc R B .
H63B H -0.2690 0.4090 0.5503 0.061 Uiso 1 1 calc R . .
H63C H -0.2376 0.3934 0.6317 0.061 Uiso 1 1 calc R . .
C64 C -0.1213(2) 0.1037(2) 0.6303(2) 0.0253(11) Uani 1 1 d . . .
C65 C -0.1828(2) 0.0707(3) 0.5821(2) 0.0296(11) Uani 1 1 d . B .
C66 C -0.1807(3) -0.0026(3) 0.5765(3) 0.0405(13) Uani 1 1 d . . .
H66A H -0.2216 -0.0275 0.5444 0.049 Uiso 1 1 calc R B .
C67 C -0.1199(3) -0.0394(3) 0.6173(3) 0.0412(13) Uani 1 1 d . B .
H67A H -0.1193 -0.0894 0.6123 0.049 Uiso 1 1 calc R . .
C68 C -0.0603(3) -0.0058(2) 0.6648(3) 0.0363(13) Uani 1 1 d . . .
H68A H -0.0191 -0.0324 0.6922 0.044 Uiso 1 1 calc R B .
C69 C -0.0597(2) 0.0680(2) 0.6735(2) 0.0289(11) Uani 1 1 d . B .
C70 C -0.2488(2) 0.1125(3) 0.5377(3) 0.0451(14) Uani 1 1 d . . .
H70A H -0.2574 0.1451 0.5673 0.068 Uiso 1 1 calc R B .
H70B H -0.2884 0.0799 0.5143 0.068 Uiso 1 1 calc R . .
H70C H -0.2434 0.1396 0.5026 0.068 Uiso 1 1 calc R . .
C71 C 0.0038(2) 0.1047(3) 0.7290(2) 0.0456(14) Uani 1 1 d . . .
H71A H 0.0091 0.1508 0.7116 0.068 Uiso 1 1 calc R B .
H71B H 0.0453 0.0756 0.7415 0.068 Uiso 1 1 calc R . .
H71C H -0.0016 0.1118 0.7703 0.068 Uiso 1 1 calc R . .
C96 C 0.7176(5) 0.0048(7) 0.7793(6) 0.054(4) Uiso 0.50 1 d PD A 1
H96A H 0.6870 -0.0326 0.7813 0.065 Uiso 0.50 1 calc PR A 1
H96B H 0.7316 0.0374 0.8193 0.065 Uiso 0.50 1 calc PR A 1
C97 C 0.7818(6) -0.0275(7) 0.7794(8) 0.059(2) Uiso 0.50 1 d PD A 1
H97A H 0.7699 -0.0701 0.7495 0.070 Uiso 0.50 1 calc PR A 1
H97B H 0.8195 -0.0388 0.8271 0.070 Uiso 0.50 1 calc PR A 1
C98 C 0.8001(6) 0.0376(7) 0.7473(7) 0.064(5) Uiso 0.50 1 d PD A 1
H98A H 0.8180 0.0781 0.7800 0.076 Uiso 0.50 1 calc PR A 1
H98B H 0.8339 0.0253 0.7314 0.076 Uiso 0.50 1 calc PR A 1
C99 C 0.7282(6) 0.0515(10) 0.6873(7) 0.051(5) Uiso 0.50 1 d PD A 1
H99A H 0.7245 0.1003 0.6695 0.062 Uiso 0.50 1 calc PR A 1
H99B H 0.7168 0.0177 0.6488 0.062 Uiso 0.50 1 calc PR A 1
Si6A Si -0.1632(4) 0.1107(5) 0.3928(4) 0.0292(12) Uani 0.46 1 d PD B 2
Si7A Si 0.0556(5) 0.1983(4) 0.5601(5) 0.0314(12) Uani 0.45 1 d PD B 2
C44A C -0.0883(8) 0.1240(14) 0.3759(8) 0.047(3) Uani 0.46 1 d PD B 2
H44D H -0.1002 0.1611 0.3407 0.070 Uiso 0.464(4) 1 calc PR B 2
H44E H -0.0787 0.0796 0.3590 0.070 Uiso 0.464(4) 1 calc PR B 2
H44F H -0.0468 0.1383 0.4193 0.070 Uiso 0.464(4) 1 calc PR B 2
C45A C -0.1488(7) 0.0291(5) 0.4457(6) 0.055(4) Uani 0.464(4) 1 d PD B 2
H45D H -0.1137 0.0386 0.4942 0.083 Uiso 0.464(4) 1 calc PR B 2
H45E H -0.1323 -0.0091 0.4271 0.083 Uiso 0.464(4) 1 calc PR B 2
H45F H -0.1928 0.0150 0.4435 0.083 Uiso 0.464(4) 1 calc PR B 2
C46A C -0.2375(5) 0.0869(6) 0.3040(5) 0.061(4) Uani 0.464(4) 1 d PD B 2
H46D H -0.2779 0.0718 0.3084 0.091 Uiso 0.464(4) 1 calc PR B 2
H46E H -0.2230 0.0482 0.2842 0.091 Uiso 0.464(4) 1 calc PR B 2
H46F H -0.2502 0.1283 0.2733 0.091 Uiso 0.464(4) 1 calc PR B 2
C47A C 0.0973(19) 0.1873(15) 0.5037(19) 0.055(8) Uani 0.451(4) 1 d PD B 2
H47D H 0.0619 0.1721 0.4570 0.083 Uiso 0.451(4) 1 calc PR B 2
H47E H 0.1343 0.1514 0.5242 0.083 Uiso 0.451(4) 1 calc PR B 2
H47F H 0.1174 0.2325 0.5005 0.083 Uiso 0.451(4) 1 calc PR B 2
C48A C 0.0284(5) 0.1081(5) 0.5729(6) 0.044(3) Uani 0.451(4) 1 d PD B 2
H48D H -0.0046 0.1126 0.5906 0.066 Uiso 0.451(4) 1 calc PR B 2
H48E H 0.0696 0.0816 0.6065 0.066 Uiso 0.451(4) 1 calc PR B 2
H48F H 0.0059 0.0829 0.5282 0.066 Uiso 0.451(4) 1 calc PR B 2
C49A C 0.1268(5) 0.2271(7) 0.6479(5) 0.055(4) Uani 0.451(4) 1 d PD B 2
H49D H 0.1407 0.2758 0.6450 0.082 Uiso 0.451(4) 1 calc PR B 2
H49E H 0.1671 0.1955 0.6631 0.082 Uiso 0.451(4) 1 calc PR B 2
H49F H 0.1097 0.2251 0.6816 0.082 Uiso 0.451(4) 1 calc PR B 2
O1A O 0.6761(5) 0.0159(6) 0.7008(5) 0.071(3) Uiso 0.50 1 d PD C 2
C96A C 0.7035(6) -0.0253(8) 0.7612(7) 0.085(5) Uiso 0.50 1 d PD C 2
H96C H 0.6852 -0.0742 0.7488 0.102 Uiso 0.50 1 calc PR C 2
H96D H 0.6881 -0.0058 0.7932 0.102 Uiso 0.50 1 calc PR C 2
C97A C 0.7812(6) -0.0272(8) 0.7973(7) 0.059(2) Uiso 0.50 1 d PD C 2
H97C H 0.7981 -0.0768 0.8051 0.070 Uiso 0.50 1 calc PR C 2
H97D H 0.8009 -0.0032 0.8431 0.070 Uiso 0.50 1 calc PR C 2
C98A C 0.8038(6) 0.0113(7) 0.7501(6) 0.040(3) Uiso 0.50 1 d PD C 2
H98C H 0.8339 0.0526 0.7739 0.048 Uiso 0.50 1 calc PR C 2
H98D H 0.8286 -0.0210 0.7339 0.048 Uiso 0.50 1 calc PR C 2
C99A C 0.7329(6) 0.0342(9) 0.6898(8) 0.059(6) Uiso 0.50 1 d PD C 2
H99C H 0.7332 0.0861 0.6838 0.071 Uiso 0.50 1 calc PR C 2
H99D H 0.7259 0.0115 0.6462 0.071 Uiso 0.50 1 calc PR C 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
Zn1 N2 1.962(3) . ?
Zn1 N1 1.973(3) . ?
Zn1 C13 2.101(4) . ?
Zn2 N6 1.955(3) . ?
Zn2 N5 1.959(3) . ?
Zn2 C53 2.105(4) . ?
Si1 N1 1.712(3) . ?
Si1 C3 1.873(4) . ?
Si1 C1 1.879(4) . ?
Si1 C2 1.884(4) . ?
Si2 N1 1.702(3) . ?
Si2 C5 1.875(4) . ?
Si2 C6 1.877(4) . ?
Si2 C4 1.883(4) . ?
Si3 N2 1.711(3) . ?
Si3 C9 1.862(4) . ?
Si3 C7 1.870(4) . ?
Si3 C8 1.878(4) . ?
Si4 N2 1.705(3) . ?
Si4 C11 1.859(5) . ?
Si4 C10 1.878(4) . ?
Si4 C12 1.878(5) . ?
Si5 N5 1.702(4) . ?
Si5 C41 1.860(5) . ?
Si5 C42 1.876(5) . ?
Si5 C43 1.886(5) . ?
Si8 N6 1.707(4) . ?
Si8 C50 1.858(4) . ?
Si8 C52 1.878(5) . ?
Si8 C51 1.879(4) . ?
O1 C99 1.406(8) . ?
O1 C96 1.407(8) . ?
N3 C13 1.366(5) . ?
N3 C14 1.373(5) . ?
N3 C16 1.448(5) . ?
N4 C13 1.361(5) . ?
N4 C15 1.384(5) . ?
N4 C24 1.451(5) . ?
N5 Si6A 1.704(12) . ?
N5 Si6 1.749(10) . ?
N6 Si7 1.712(9) . ?
N6 Si7A 1.762(12) . ?
N7 C53 1.365(5) . ?
N7 C54 1.376(5) . ?
N7 C56 1.454(5) . ?
N8 C53 1.360(5) . ?
N8 C55 1.379(5) . ?
N8 C64 1.456(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C15 1.340(6) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C21 1.396(6) . ?
C16 C17 1.402(6) . ?
C17 C18 1.380(6) . ?
C17 C22 1.513(6) . ?
C18 C19 1.380(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.375(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.387(6) . ?
C20 H20A 0.9500 . ?
C21 C23 1.511(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.390(6) . ?
C24 C29 1.392(6) . ?
C25 C26 1.382(6) . ?
C25 C30 1.508(6) . ?
C26 C27 1.373(6) . ?
C26 H26A 0.9500 . ?
C27 C28 1.386(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.382(6) . ?
C28 H28A 0.9500 . ?
C29 C31 1.510(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
Si6 C45 1.860(7) . ?
Si6 C46 1.875(8) . ?
Si6 C44 1.873(8) . ?
Si7 C49 1.862(7) . ?
Si7 C48 1.872(7) . ?
Si7 C47 1.875(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C54 C55 1.339(6) . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
C56 C61 1.393(6) . ?
C56 C57 1.397(6) . ?
C57 C58 1.383(6) . ?
C57 C62 1.502(6) . ?
C58 C59 1.381(6) . ?
C58 H58A 0.9500 . ?
C59 C60 1.371(6) . ?
C59 H59A 0.9500 . ?
C60 C61 1.389(6) . ?
C60 H60A 0.9500 . ?
C61 C63 1.511(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C69 1.389(6) . ?
C64 C65 1.391(6) . ?
C65 C66 1.393(6) . ?
C65 C70 1.512(6) . ?
C66 C67 1.377(6) . ?
C66 H66A 0.9500 . ?
C67 C68 1.366(6) . ?
C67 H67A 0.9500 . ?
C68 C69 1.403(6) . ?
C68 H68A 0.9500 . ?
C69 C71 1.498(6) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C96 C97 1.533(9) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.566(9) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.502(9) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
Si6A C45A 1.861(8) . ?
Si6A C44A 1.868(9) . ?
Si6A C46A 1.885(8) . ?
Si7A C48A 1.871(8) . ?
Si7A C49A 1.873(8) . ?
Si7A C47A 1.877(9) . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
O1A C96A 1.396(8) . ?
O1A C99A 1.423(8) . ?
C96A C97A 1.487(9) . ?
C96A H96C 0.9900 . ?
C96A H96D 0.9900 . ?
C97A C98A 1.535(9) . ?
C97A H97C 0.9900 . ?
C97A H97D 0.9900 . ?
C98A C99A 1.531(9) . ?
C98A H98C 0.9900 . ?
C98A H98D 0.9900 . ?
C99A H99C 0.9900 . ?
C99A H99D 0.9900 . ?

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
N2 Zn1 N1 123.00(13) . . ?
N2 Zn1 C13 117.07(14) . . ?
N1 Zn1 C13 119.94(14) . . ?
N6 Zn2 N5 122.34(14) . . ?
N6 Zn2 C53 118.51(15) . . ?
N5 Zn2 C53 119.15(15) . . ?
N1 Si1 C3 111.65(19) . . ?
N1 Si1 C1 112.31(18) . . ?
C3 Si1 C1 109.2(2) . . ?
N1 Si1 C2 114.57(19) . . ?
C3 Si1 C2 104.5(2) . . ?
C1 Si1 C2 104.0(2) . . ?
N1 Si2 C5 112.88(19) . . ?
N1 Si2 C6 109.75(18) . . ?
C5 Si2 C6 109.1(2) . . ?
N1 Si2 C4 115.16(19) . . ?
C5 Si2 C4 105.4(2) . . ?
C6 Si2 C4 104.0(2) . . ?
N2 Si3 C9 111.80(17) . . ?
N2 Si3 C7 113.7(2) . . ?
C9 Si3 C7 103.8(2) . . ?
N2 Si3 C8 112.61(19) . . ?
C9 Si3 C8 108.0(2) . . ?
C7 Si3 C8 106.3(2) . . ?
N2 Si4 C11 112.11(19) . . ?
N2 Si4 C10 112.9(2) . . ?
C11 Si4 C10 105.5(2) . . ?
N2 Si4 C12 115.02(19) . . ?
C11 Si4 C12 105.8(2) . . ?
C10 Si4 C12 104.7(2) . . ?
N5 Si5 C41 110.0(2) . . ?
N5 Si5 C42 113.5(2) . . ?
C41 Si5 C42 108.9(2) . . ?
N5 Si5 C43 114.7(2) . . ?
C41 Si5 C43 103.4(3) . . ?
C42 Si5 C43 105.6(2) . . ?
N6 Si8 C50 111.88(18) . . ?
N6 Si8 C52 113.4(2) . . ?
C50 Si8 C52 105.7(2) . . ?
N6 Si8 C51 114.1(2) . . ?
C50 Si8 C51 104.6(2) . . ?
C52 Si8 C51 106.4(2) . . ?
C99 O1 C96 111.1(10) . . ?
Si2 N1 Si1 123.4(2) . . ?
Si2 N1 Zn1 116.54(18) . . ?
Si1 N1 Zn1 117.57(17) . . ?
Si4 N2 Si3 121.74(18) . . ?
Si4 N2 Zn1 123.42(19) . . ?
Si3 N2 Zn1 114.53(17) . . ?
C13 N3 C14 110.8(4) . . ?
C13 N3 C16 127.7(3) . . ?
C14 N3 C16 121.4(3) . . ?
C13 N4 C15 112.0(4) . . ?
C13 N4 C24 128.8(4) . . ?
C15 N4 C24 119.2(4) . . ?
Si6A N5 Si5 114.2(3) . . ?
Si5 N5 Si6 130.3(3) . . ?
Si6A N5 Zn2 126.1(3) . . ?
Si5 N5 Zn2 117.56(19) . . ?
Si6 N5 Zn2 110.4(2) . . ?
Si8 N6 Si7 116.8(3) . . ?
Si8 N6 Si7A 129.7(3) . . ?
Si8 N6 Zn2 116.72(18) . . ?
Si7 N6 Zn2 125.9(3) . . ?
Si7A N6 Zn2 111.0(3) . . ?
C53 N7 C54 111.9(4) . . ?
C53 N7 C56 127.6(3) . . ?
C54 N7 C56 120.5(4) . . ?
C53 N8 C55 112.1(4) . . ?
C53 N8 C64 127.7(3) . . ?
C55 N8 C64 119.9(4) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 N3 103.4(3) . . ?
N4 C13 Zn1 124.1(3) . . ?
N3 C13 Zn1 132.4(3) . . ?
C15 C14 N3 108.2(4) . . ?
C15 C14 H14A 125.9 . . ?
N3 C14 H14A 125.9 . . ?
C14 C15 N4 105.6(4) . . ?
C14 C15 H15A 127.2 . . ?
N4 C15 H15A 127.2 . . ?
C21 C16 C17 122.2(4) . . ?
C21 C16 N3 119.2(4) . . ?
C17 C16 N3 118.2(4) . . ?
C18 C17 C16 118.0(4) . . ?
C18 C17 C22 121.4(4) . . ?
C16 C17 C22 120.6(4) . . ?
C19 C18 C17 120.8(4) . . ?
C19 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C20 C19 C18 119.9(4) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C19 C20 C21 121.9(5) . . ?
C19 C20 H20A 119.0 . . ?
C21 C20 H20A 119.0 . . ?
C20 C21 C16 116.8(4) . . ?
C20 C21 C23 120.2(4) . . ?
C16 C21 C23 122.9(4) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 123.1(4) . . ?
C25 C24 N4 118.4(4) . . ?
C29 C24 N4 118.0(4) . . ?
C26 C25 C24 117.4(4) . . ?
C26 C25 C30 120.8(4) . . ?
C24 C25 C30 121.8(4) . . ?
C27 C26 C25 121.3(4) . . ?
C27 C26 H26A 119.4 . . ?
C25 C26 H26A 119.4 . . ?
C26 C27 C28 120.1(4) . . ?
C26 C27 H27A 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C29 C28 C27 120.9(4) . . ?
C29 C28 H28A 119.5 . . ?
C27 C28 H28A 119.5 . . ?
C28 C29 C24 117.3(4) . . ?
C28 C29 C31 121.2(4) . . ?
C24 C29 C31 121.5(4) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si5 C41 H41A 109.5 . . ?
Si5 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si5 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si5 C42 H42A 109.5 . . ?
Si5 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si5 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si5 C43 H43A 109.5 . . ?
Si5 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si5 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N5 Si6 C45 113.5(5) . . ?
N5 Si6 C46 110.3(5) . . ?
C45 Si6 C46 103.6(6) . . ?
N5 Si6 C44 114.5(8) . . ?
C45 Si6 C44 109.6(7) . . ?
C46 Si6 C44 104.5(7) . . ?
N6 Si7 C49 120.6(5) . . ?
N6 Si7 C48 108.1(5) . . ?
C49 Si7 C48 104.4(6) . . ?
N6 Si7 C47 111.4(12) . . ?
C49 Si7 C47 103.1(9) . . ?
C48 Si7 C47 108.5(10) . . ?
Si8 C50 H50A 109.5 . . ?
Si8 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si8 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si8 C51 H51A 109.5 . . ?
Si8 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si8 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si8 C52 H52A 109.5 . . ?
Si8 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si8 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N8 C53 N7 102.7(3) . . ?
N8 C53 Zn2 127.2(3) . . ?
N7 C53 Zn2 130.1(3) . . ?
C55 C54 N7 106.9(4) . . ?
C55 C54 H54A 126.6 . . ?
N7 C54 H54A 126.6 . . ?
C54 C55 N8 106.5(4) . . ?
C54 C55 H55A 126.8 . . ?
N8 C55 H55A 126.8 . . ?
C61 C56 C57 122.6(4) . . ?
C61 C56 N7 118.6(4) . . ?
C57 C56 N7 118.4(4) . . ?
C58 C57 C56 116.8(4) . . ?
C58 C57 C62 121.6(4) . . ?
C56 C57 C62 121.6(4) . . ?
C59 C58 C57 121.7(4) . . ?
C59 C58 H58A 119.1 . . ?
C57 C58 H58A 119.1 . . ?
C60 C59 C58 120.1(4) . . ?
C60 C59 H59A 120.0 . . ?
C58 C59 H59A 120.0 . . ?
C59 C60 C61 120.8(4) . . ?
C59 C60 H60A 119.6 . . ?
C61 C60 H60A 119.6 . . ?
C60 C61 C56 117.8(4) . . ?
C60 C61 C63 119.7(4) . . ?
C56 C61 C63 122.4(4) . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C69 C64 C65 124.2(4) . . ?
C69 C64 N8 116.9(4) . . ?
C65 C64 N8 118.6(4) . . ?
C64 C65 C66 116.7(4) . . ?
C64 C65 C70 121.7(4) . . ?
C66 C65 C70 121.6(4) . . ?
C67 C66 C65 120.5(5) . . ?
C67 C66 H66A 119.7 . . ?
C65 C66 H66A 119.7 . . ?
C68 C67 C66 121.5(5) . . ?
C68 C67 H67A 119.2 . . ?
C66 C67 H67A 119.2 . . ?
C67 C68 C69 120.5(5) . . ?
C67 C68 H68A 119.8 . . ?
C69 C68 H68A 119.8 . . ?
C64 C69 C68 116.5(4) . . ?
C64 C69 C71 122.5(4) . . ?
C68 C69 C71 120.9(4) . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O1 C96 C97 103.8(9) . . ?
O1 C96 H96A 111.0 . . ?
C97 C96 H96A 111.0 . . ?
O1 C96 H96B 111.0 . . ?
C97 C96 H96B 111.0 . . ?
H96A C96 H96B 109.0 . . ?
C96 C97 C98 97.1(9) . . ?
C96 C97 H97A 112.3 . . ?
C98 C97 H97A 112.3 . . ?
C96 C97 H97B 112.3 . . ?
C98 C97 H97B 112.3 . . ?
H97A C97 H97B 109.9 . . ?
C99 C98 C97 98.2(10) . . ?
C99 C98 H98A 112.1 . . ?
C97 C98 H98A 112.1 . . ?
C99 C98 H98B 112.1 . . ?
C97 C98 H98B 112.1 . . ?
H98A C98 H98B 109.8 . . ?
O1 C99 C98 104.3(10) . . ?
O1 C99 H99A 110.9 . . ?
C98 C99 H99A 110.9 . . ?
O1 C99 H99B 110.9 . . ?
C98 C99 H99B 110.9 . . ?
H99A C99 H99B 108.9 . . ?
N5 Si6A C45A 111.2(6) . . ?
N5 Si6A C44A 109.3(8) . . ?
C45A Si6A C44A 109.8(10) . . ?
N5 Si6A C46A 118.8(6) . . ?
C45A Si6A C46A 104.2(7) . . ?
C44A Si6A C46A 103.1(7) . . ?
N6 Si7A C48A 115.6(6) . . ?
N6 Si7A C49A 109.4(6) . . ?
C48A Si7A C49A 106.0(7) . . ?
N6 Si7A C47A 111.9(14) . . ?
C48A Si7A C47A 107.0(10) . . ?
C49A Si7A C47A 106.5(13) . . ?
Si6A C44A H44D 109.5 . . ?
Si6A C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
Si6A C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
Si6A C45A H45D 109.5 . . ?
Si6A C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
Si6A C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
Si6A C46A H46D 109.5 . . ?
Si6A C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
Si6A C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
Si7A C47A H47D 109.5 . . ?
Si7A C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
Si7A C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
Si7A C48A H48D 109.5 . . ?
Si7A C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
Si7A C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
Si7A C49A H49D 109.5 . . ?
Si7A C49A H49E 109.5 . . ?
H49D C49A H49E 109.5 . . ?
Si7A C49A H49F 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C96A O1A C99A 106.9(10) . . ?
O1A C96A C97A 111.7(10) . . ?
O1A C96A H96C 109.3 . . ?
C97A C96A H96C 109.3 . . ?
O1A C96A H96D 109.3 . . ?
C97A C96A H96D 109.3 . . ?
H96C C96A H96D 107.9 . . ?
C96A C97A C98A 106.9(10) . . ?
C96A C97A H97C 110.3 . . ?
C98A C97A H97C 110.3 . . ?
C96A C97A H97D 110.3 . . ?
C98A C97A H97D 110.3 . . ?
H97C C97A H97D 108.6 . . ?
C99A C98A C97A 101.1(9) . . ?
C99A C98A H98C 111.6 . . ?
C97A C98A H98C 111.6 . . ?
C99A C98A H98D 111.6 . . ?
C97A C98A H98D 111.6 . . ?
H98C C98A H98D 109.4 . . ?
O1A C99A C98A 112.8(10) . . ?
O1A C99A H99C 109.0 . . ?
C98A C99A H99C 109.0 . . ?
O1A C99A H99D 109.0 . . ?
C98A C99A H99D 109.0 . . ?
H99C C99A H99D 107.8 . . ?

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
C5 Si2 N1 Si1 63.8(3) . . . . ?
C6 Si2 N1 Si1 -174.3(2) . . . . ?
C4 Si2 N1 Si1 -57.3(3) . . . . ?
C5 Si2 N1 Zn1 -97.8(2) . . . . ?
C6 Si2 N1 Zn1 24.1(2) . . . . ?
C4 Si2 N1 Zn1 141.0(2) . . . . ?
C3 Si1 N1 Si2 135.0(2) . . . . ?
C1 Si1 N1 Si2 -102.0(3) . . . . ?
C2 Si1 N1 Si2 16.4(3) . . . . ?
C3 Si1 N1 Zn1 -63.5(2) . . . . ?
C1 Si1 N1 Zn1 59.5(2) . . . . ?
C2 Si1 N1 Zn1 177.9(2) . . . . ?
N2 Zn1 N1 Si2 109.1(2) . . . . ?
C13 Zn1 N1 Si2 -71.4(2) . . . . ?
N2 Zn1 N1 Si1 -53.6(2) . . . . ?
C13 Zn1 N1 Si1 125.8(2) . . . . ?
C11 Si4 N2 Si3 153.6(2) . . . . ?
C10 Si4 N2 Si3 34.6(3) . . . . ?
C12 Si4 N2 Si3 -85.5(3) . . . . ?
C11 Si4 N2 Zn1 -19.6(3) . . . . ?
C10 Si4 N2 Zn1 -138.6(2) . . . . ?
C12 Si4 N2 Zn1 101.4(3) . . . . ?
C9 Si3 N2 Si4 169.0(2) . . . . ?
C7 Si3 N2 Si4 -73.8(3) . . . . ?
C8 Si3 N2 Si4 47.2(3) . . . . ?
C9 Si3 N2 Zn1 -17.3(3) . . . . ?
C7 Si3 N2 Zn1 99.9(2) . . . . ?
C8 Si3 N2 Zn1 -139.08(19) . . . . ?
N1 Zn1 N2 Si4 98.0(2) . . . . ?
C13 Zn1 N2 Si4 -81.5(2) . . . . ?
N1 Zn1 N2 Si3 -75.7(2) . . . . ?
C13 Zn1 N2 Si3 104.9(2) . . . . ?
C41 Si5 N5 Si6A 169.5(4) . . . . ?
C42 Si5 N5 Si6A -68.1(5) . . . . ?
C43 Si5 N5 Si6A 53.5(5) . . . . ?
C41 Si5 N5 Si6 170.4(4) . . . . ?
C42 Si5 N5 Si6 -67.2(5) . . . . ?
C43 Si5 N5 Si6 54.4(5) . . . . ?
C41 Si5 N5 Zn2 -26.0(3) . . . . ?
C42 Si5 N5 Zn2 96.3(2) . . . . ?
C43 Si5 N5 Zn2 -142.1(3) . . . . ?
N6 Zn2 N5 Si6A 60.2(5) . . . . ?
C53 Zn2 N5 Si6A -120.7(5) . . . . ?
N6 Zn2 N5 Si5 -102.1(2) . . . . ?
C53 Zn2 N5 Si5 76.9(2) . . . . ?
N6 Zn2 N5 Si6 64.5(4) . . . . ?
C53 Zn2 N5 Si6 -116.4(3) . . . . ?
C50 Si8 N6 Si7 -165.9(4) . . . . ?
C52 Si8 N6 Si7 -46.4(4) . . . . ?
C51 Si8 N6 Si7 75.6(4) . . . . ?
C50 Si8 N6 Si7A -177.6(4) . . . . ?
C52 Si8 N6 Si7A -58.2(5) . . . . ?
C51 Si8 N6 Si7A 63.8(5) . . . . ?
C50 Si8 N6 Zn2 22.5(3) . . . . ?
C52 Si8 N6 Zn2 142.0(2) . . . . ?
C51 Si8 N6 Zn2 -96.0(2) . . . . ?
N5 Zn2 N6 Si8 69.6(3) . . . . ?
C53 Zn2 N6 Si8 -109.5(2) . . . . ?
N5 Zn2 N6 Si7 -101.2(4) . . . . ?
C53 Zn2 N6 Si7 79.7(4) . . . . ?
N5 Zn2 N6 Si7A -94.0(4) . . . . ?
C53 Zn2 N6 Si7A 87.0(4) . . . . ?
C15 N4 C13 N3 -0.2(5) . . . . ?
C24 N4 C13 N3 178.2(4) . . . . ?
C15 N4 C13 Zn1 -178.7(3) . . . . ?
C24 N4 C13 Zn1 -0.3(6) . . . . ?
C14 N3 C13 N4 0.0(5) . . . . ?
C16 N3 C13 N4 -178.6(4) . . . . ?
C14 N3 C13 Zn1 178.3(3) . . . . ?
C16 N3 C13 Zn1 -0.3(6) . . . . ?
N2 Zn1 C13 N4 116.5(3) . . . . ?
N1 Zn1 C13 N4 -63.0(4) . . . . ?
N2 Zn1 C13 N3 -61.6(4) . . . . ?
N1 Zn1 C13 N3 118.9(4) . . . . ?
C13 N3 C14 C15 0.1(6) . . . . ?
C16 N3 C14 C15 178.8(4) . . . . ?
N3 C14 C15 N4 -0.2(6) . . . . ?
C13 N4 C15 C14 0.3(6) . . . . ?
C24 N4 C15 C14 -178.3(4) . . . . ?
C13 N3 C16 C21 -106.6(5) . . . . ?
C14 N3 C16 C21 74.9(6) . . . . ?
C13 N3 C16 C17 80.1(5) . . . . ?
C14 N3 C16 C17 -98.4(5) . . . . ?
C21 C16 C17 C18 5.2(6) . . . . ?
N3 C16 C17 C18 178.2(4) . . . . ?
C21 C16 C17 C22 -174.2(4) . . . . ?
N3 C16 C17 C22 -1.2(6) . . . . ?
C16 C17 C18 C19 -0.7(7) . . . . ?
C22 C17 C18 C19 178.7(4) . . . . ?
C17 C18 C19 C20 -2.3(7) . . . . ?
C18 C19 C20 C21 1.0(8) . . . . ?
C19 C20 C21 C16 3.2(7) . . . . ?
C19 C20 C21 C23 -175.0(4) . . . . ?
C17 C16 C21 C20 -6.4(7) . . . . ?
N3 C16 C21 C20 -179.3(4) . . . . ?
C17 C16 C21 C23 171.8(4) . . . . ?
N3 C16 C21 C23 -1.2(6) . . . . ?
C13 N4 C24 C25 92.6(5) . . . . ?
C15 N4 C24 C25 -89.0(5) . . . . ?
C13 N4 C24 C29 -95.4(5) . . . . ?
C15 N4 C24 C29 83.0(5) . . . . ?
C29 C24 C25 C26 -0.3(6) . . . . ?
N4 C24 C25 C26 171.3(4) . . . . ?
C29 C24 C25 C30 179.8(4) . . . . ?
N4 C24 C25 C30 -8.7(6) . . . . ?
C24 C25 C26 C27 1.0(7) . . . . ?
C30 C25 C26 C27 -179.1(4) . . . . ?
C25 C26 C27 C28 -0.5(7) . . . . ?
C26 C27 C28 C29 -0.8(7) . . . . ?
C27 C28 C29 C24 1.5(7) . . . . ?
C27 C28 C29 C31 -175.5(4) . . . . ?
C25 C24 C29 C28 -1.0(6) . . . . ?
N4 C24 C29 C28 -172.5(4) . . . . ?
C25 C24 C29 C31 176.1(4) . . . . ?
N4 C24 C29 C31 4.5(6) . . . . ?
Si6A N5 Si6 C45 -166(3) . . . . ?
Si5 N5 Si6 C45 -168.9(4) . . . . ?
Zn2 N5 Si6 C45 26.6(6) . . . . ?
Si6A N5 Si6 C46 -50.3(19) . . . . ?
Si5 N5 Si6 C46 -53.2(7) . . . . ?
Zn2 N5 Si6 C46 142.3(4) . . . . ?
Si6A N5 Si6 C44 67(2) . . . . ?
Si5 N5 Si6 C44 64.2(6) . . . . ?
Zn2 N5 Si6 C44 -100.2(5) . . . . ?
Si8 N6 Si7 C49 42.5(7) . . . . ?
Si7A N6 Si7 C49 -172(3) . . . . ?
Zn2 N6 Si7 C49 -146.8(5) . . . . ?
Si8 N6 Si7 C48 162.2(4) . . . . ?
Si7A N6 Si7 C48 -52.0(19) . . . . ?
Zn2 N6 Si7 C48 -27.0(6) . . . . ?
Si8 N6 Si7 C47 -78.6(7) . . . . ?
Si7A N6 Si7 C47 67(2) . . . . ?
Zn2 N6 Si7 C47 92.2(7) . . . . ?
C55 N8 C53 N7 0.2(5) . . . . ?
C64 N8 C53 N7 -173.8(4) . . . . ?
C55 N8 C53 Zn2 -179.6(3) . . . . ?
C64 N8 C53 Zn2 6.3(6) . . . . ?
C54 N7 C53 N8 -0.6(5) . . . . ?
C56 N7 C53 N8 -178.5(4) . . . . ?
C54 N7 C53 Zn2 179.2(3) . . . . ?
C56 N7 C53 Zn2 1.3(6) . . . . ?
N6 Zn2 C53 N8 -122.1(4) . . . . ?
N5 Zn2 C53 N8 58.8(4) . . . . ?
N6 Zn2 C53 N7 58.2(4) . . . . ?
N5 Zn2 C53 N7 -120.9(4) . . . . ?
C53 N7 C54 C55 0.8(6) . . . . ?
C56 N7 C54 C55 178.8(4) . . . . ?
N7 C54 C55 N8 -0.6(6) . . . . ?
C53 N8 C55 C54 0.2(6) . . . . ?
C64 N8 C55 C54 174.8(4) . . . . ?
C53 N7 C56 C61 107.3(5) . . . . ?
C54 N7 C56 C61 -70.3(6) . . . . ?
C53 N7 C56 C57 -79.5(6) . . . . ?
C54 N7 C56 C57 102.8(5) . . . . ?
C61 C56 C57 C58 -5.0(6) . . . . ?
N7 C56 C57 C58 -177.9(4) . . . . ?
C61 C56 C57 C62 173.9(4) . . . . ?
N7 C56 C57 C62 1.0(6) . . . . ?
C56 C57 C58 C59 1.1(7) . . . . ?
C62 C57 C58 C59 -177.8(4) . . . . ?
C57 C58 C59 C60 2.0(7) . . . . ?
C58 C59 C60 C61 -1.3(7) . . . . ?
C59 C60 C61 C56 -2.4(6) . . . . ?
C59 C60 C61 C63 174.6(4) . . . . ?
C57 C56 C61 C60 5.7(6) . . . . ?
N7 C56 C61 C60 178.5(4) . . . . ?
C57 C56 C61 C63 -171.3(4) . . . . ?
N7 C56 C61 C63 1.6(6) . . . . ?
C53 N8 C64 C69 96.9(5) . . . . ?
C55 N8 C64 C69 -76.7(5) . . . . ?
C53 N8 C64 C65 -89.5(5) . . . . ?
C55 N8 C64 C65 96.8(5) . . . . ?
C69 C64 C65 C66 -1.7(6) . . . . ?
N8 C64 C65 C66 -174.8(4) . . . . ?
C69 C64 C65 C70 178.4(4) . . . . ?
N8 C64 C65 C70 5.3(6) . . . . ?
C64 C65 C66 C67 -0.2(7) . . . . ?
C70 C65 C66 C67 179.7(4) . . . . ?
C65 C66 C67 C68 1.0(7) . . . . ?
C66 C67 C68 C69 0.2(7) . . . . ?
C65 C64 C69 C68 2.7(6) . . . . ?
N8 C64 C69 C68 175.9(4) . . . . ?
C65 C64 C69 C71 -174.6(4) . . . . ?
N8 C64 C69 C71 -1.4(6) . . . . ?
C67 C68 C69 C64 -1.9(6) . . . . ?
C67 C68 C69 C71 175.5(4) . . . . ?
C99 O1 C96 C97 -15.9(16) . . . . ?
O1 C96 C97 C98 39.8(13) . . . . ?
C96 C97 C98 C99 -48.0(13) . . . . ?
C96 O1 C99 C98 -16.7(17) . . . . ?
C97 C98 C99 O1 40.9(15) . . . . ?
Si5 N5 Si6A C45A -129.2(5) . . . . ?
Si6 N5 Si6A C45A 53.3(19) . . . . ?
Zn2 N5 Si6A C45A 67.9(7) . . . . ?
Si5 N5 Si6A C44A 109.5(7) . . . . ?
Si6 N5 Si6A C44A -68(2) . . . . ?
Zn2 N5 Si6A C44A -53.4(8) . . . . ?
Si5 N5 Si6A C46A -8.3(8) . . . . ?
Si6 N5 Si6A C46A 174(3) . . . . ?
Zn2 N5 Si6A C46A -171.2(6) . . . . ?
Si8 N6 Si7A C48A -154.7(5) . . . . ?
Si7 N6 Si7A C48A 165(3) . . . . ?
Zn2 N6 Si7A C48A 6.0(8) . . . . ?
Si8 N6 Si7A C49A 85.8(7) . . . . ?
Si7 N6 Si7A C49A 45.1(19) . . . . ?
Zn2 N6 Si7A C49A -113.4(5) . . . . ?
Si8 N6 Si7A C47A -31.9(10) . . . . ?
Si7 N6 Si7A C47A -73(2) . . . . ?
Zn2 N6 Si7A C47A 128.8(9) . . . . ?
C99A O1A C96A C97A 7.9(18) . . . . ?
O1A C96A C97A C98A -6.1(18) . . . . ?
C96A C97A C98A C99A 1.8(16) . . . . ?
C96A O1A C99A C98A -6.8(18) . . . . ?
C97A C98A C99A O1A 3.0(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.086
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_srar1404
_database_code_depnum_ccdc_archive 'CCDC 1042316'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H55 N3 Si2 Zn'
_chemical_formula_sum            'C33 H55 N3 Si2 Zn'
_chemical_formula_weight         615.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.9943(5)
_cell_length_b                   13.8275(5)
_cell_length_c                   21.8642(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3626.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5143
_cell_measurement_theta_min      3.2642
_cell_measurement_theta_max      28.2019

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_min  0.94066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction, Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13071
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.27
_diffrn_reflns_theta_max         28.26
_reflns_number_total             7050
_reflns_number_gt                5999
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0259P)²+0.5653P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.017(9)
_refine_ls_number_reflns         7050
_refine_ls_number_parameters     378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.0760
_refine_ls_wR_factor_gt          0.0700
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.38702(3) 0.93760(2) 0.168453(15) 0.02104(9) Uani 1 1 d . . .
Si1 Si 0.16900(7) 0.83169(6) 0.20303(4) 0.0248(2) Uani 1 1 d . . .
Si2 Si 0.21413(8) 0.88160(6) 0.07006(4) 0.0254(2) Uani 1 1 d . . .
N1 N 0.51233(19) 1.12372(17) 0.12460(10) 0.0180(5) Uani 1 1 d . . .
N2 N 0.42435(19) 1.14372(15) 0.20873(10) 0.0168(5) Uani 1 1 d . . .
N3 N 0.2445(2) 0.88439(17) 0.14604(10) 0.0237(6) Uani 1 1 d . . .
C1 C 0.4341(2) 1.08192(18) 0.16045(12) 0.0174(6) Uani 1 1 d . . .
C2 C 0.5527(3) 1.2082(2) 0.15114(13) 0.0222(7) Uani 1 1 d . . .
C3 C 0.4973(3) 1.2210(2) 0.20346(14) 0.0220(7) Uani 1 1 d . . .
C4 C 0.5485(2) 1.08831(19) 0.06545(12) 0.0203(7) Uani 1 1 d . . .
C5 C 0.6373(3) 1.0232(2) 0.06326(13) 0.0250(7) Uani 1 1 d . . .
C6 C 0.6718(3) 0.9933(2) 0.00554(14) 0.0352(8) Uani 1 1 d . . .
H6A H 0.7325 0.9495 0.0020 0.042 Uiso 1 1 calc R . .
C7 C 0.6194(3) 1.0263(2) -0.04653(14) 0.0404(9) Uani 1 1 d . . .
H7A H 0.6442 1.0043 -0.0854 0.048 Uiso 1 1 calc R . .
C8 C 0.5321(3) 1.0903(2) -0.04327(14) 0.0350(9) Uani 1 1 d . . .
H8A H 0.4981 1.1126 -0.0799 0.042 Uiso 1 1 calc R . .
C9 C 0.4925(3) 1.1230(2) 0.01311(13) 0.0274(7) Uani 1 1 d . . .
C10 C 0.6961(3) 0.9891(2) 0.12084(14) 0.0291(8) Uani 1 1 d . . .
H10A H 0.6445 1.0005 0.1560 0.035 Uiso 1 1 calc R . .
C11 C 0.8014(3) 1.0487(3) 0.13220(16) 0.0436(9) Uani 1 1 d . . .
H11A H 0.7818 1.1174 0.1348 0.065 Uiso 1 1 calc R . .
H11B H 0.8539 1.0388 0.0984 0.065 Uiso 1 1 calc R . .
H11C H 0.8361 1.0281 0.1706 0.065 Uiso 1 1 calc R . .
C12 C 0.7235(3) 0.8805(2) 0.11941(17) 0.0436(10) Uani 1 1 d . . .
H12A H 0.7517 0.8604 0.1595 0.065 Uiso 1 1 calc R . .
H12B H 0.7804 0.8682 0.0882 0.065 Uiso 1 1 calc R . .
H12C H 0.6559 0.8438 0.1096 0.065 Uiso 1 1 calc R . .
C13 C 0.3962(3) 1.1940(2) 0.01732(13) 0.0329(8) Uani 1 1 d . . .
H13A H 0.3584 1.1831 0.0575 0.039 Uiso 1 1 calc R . .
C14 C 0.3090(3) 1.1800(3) -0.03271(16) 0.0514(11) Uani 1 1 d . . .
H14A H 0.2846 1.1123 -0.0331 0.077 Uiso 1 1 calc R . .
H14B H 0.3416 1.1964 -0.0725 0.077 Uiso 1 1 calc R . .
H14C H 0.2450 1.2221 -0.0247 0.077 Uiso 1 1 calc R . .
C15 C 0.4372(3) 1.2988(2) 0.01632(15) 0.0411(9) Uani 1 1 d . . .
H15A H 0.4895 1.3092 0.0501 0.062 Uiso 1 1 calc R . .
H15B H 0.3735 1.3427 0.0208 0.062 Uiso 1 1 calc R . .
H15C H 0.4750 1.3117 -0.0226 0.062 Uiso 1 1 calc R . .
C16 C 0.3420(2) 1.13426(19) 0.25683(12) 0.0174(6) Uani 1 1 d . . .
C17 C 0.2302(3) 1.1537(2) 0.24247(12) 0.0198(6) Uani 1 1 d . . .
C18 C 0.1531(3) 1.1452(2) 0.28921(13) 0.0272(7) Uani 1 1 d . . .
H18A H 0.0766 1.1569 0.2809 0.033 Uiso 1 1 calc R . .
C19 C 0.1854(3) 1.1200(2) 0.34767(13) 0.0304(8) Uani 1 1 d . . .
H19A H 0.1310 1.1149 0.3791 0.036 Uiso 1 1 calc R . .
C20 C 0.2962(3) 1.1022(2) 0.36085(13) 0.0286(8) Uani 1 1 d . . .
H20A H 0.3170 1.0854 0.4014 0.034 Uiso 1 1 calc R . .
C21 C 0.3779(3) 1.10839(19) 0.31589(11) 0.0224(7) Uani 1 1 d . . .
C22 C 0.4980(2) 1.0874(2) 0.33157(14) 0.0250(7) Uani 1 1 d . . .
H22A H 0.5435 1.0975 0.2938 0.030 Uiso 1 1 calc R . .
C23 C 0.5422(3) 1.1553(3) 0.38073(16) 0.0397(9) Uani 1 1 d . . .
H23A H 0.5350 1.2224 0.3668 0.060 Uiso 1 1 calc R . .
H23B H 0.6208 1.1408 0.3887 0.060 Uiso 1 1 calc R . .
H23C H 0.4991 1.1465 0.4184 0.060 Uiso 1 1 calc R . .
C24 C 0.5133(3) 0.9824(2) 0.35182(16) 0.0450(10) Uani 1 1 d . . .
H24A H 0.4848 0.9391 0.3200 0.068 Uiso 1 1 calc R . .
H24B H 0.4723 0.9715 0.3899 0.068 Uiso 1 1 calc R . .
H24C H 0.5927 0.9695 0.3585 0.068 Uiso 1 1 calc R . .
C25 C 0.1962(3) 1.1874(2) 0.17864(13) 0.0259(7) Uani 1 1 d . . .
H25A H 0.2393 1.1480 0.1484 0.031 Uiso 1 1 calc R . .
C26 C 0.0720(2) 1.1723(2) 0.16505(15) 0.0330(8) Uani 1 1 d . . .
H26A H 0.0516 1.1051 0.1740 0.049 Uiso 1 1 calc R . .
H26B H 0.0575 1.1862 0.1218 0.049 Uiso 1 1 calc R . .
H26C H 0.0276 1.2159 0.1907 0.049 Uiso 1 1 calc R . .
C27 C 0.2280(3) 1.2936(2) 0.16873(17) 0.0406(9) Uani 1 1 d . . .
H27A H 0.3080 1.3020 0.1762 0.061 Uiso 1 1 calc R . .
H27B H 0.1857 1.3344 0.1971 0.061 Uiso 1 1 calc R . .
H27C H 0.2108 1.3124 0.1266 0.061 Uiso 1 1 calc R . .
C30 C 0.2241(3) 0.8689(2) 0.27918(13) 0.0364(9) Uani 1 1 d . . .
H30A H 0.2174 0.9392 0.2836 0.055 Uiso 1 1 calc R . .
H30B H 0.3027 0.8502 0.2824 0.055 Uiso 1 1 calc R . .
H30C H 0.1813 0.8368 0.3115 0.055 Uiso 1 1 calc R . .
C31 C 0.0192(3) 0.8703(3) 0.20027(16) 0.0396(9) Uani 1 1 d . . .
H31A H 0.0139 0.9395 0.2096 0.059 Uiso 1 1 calc R . .
H31B H -0.0237 0.8334 0.2304 0.059 Uiso 1 1 calc R . .
H31C H -0.0108 0.8583 0.1593 0.059 Uiso 1 1 calc R . .
C32 C 0.1755(3) 0.6956(2) 0.20249(15) 0.0387(9) Uani 1 1 d . . .
H32A H 0.2534 0.6747 0.2056 0.058 Uiso 1 1 calc R . .
H32B H 0.1433 0.6712 0.1643 0.058 Uiso 1 1 calc R . .
H32C H 0.1333 0.6701 0.2373 0.058 Uiso 1 1 calc R . .
C33 C 0.1279(3) 0.9880(2) 0.04587(14) 0.0387(9) Uani 1 1 d . . .
H33A H 0.1693 1.0479 0.0537 0.058 Uiso 1 1 calc R . .
H33B H 0.0581 0.9888 0.0691 0.058 Uiso 1 1 calc R . .
H33C H 0.1112 0.9831 0.0021 0.058 Uiso 1 1 calc R . .
C34 C 0.1350(3) 0.7713(2) 0.04550(15) 0.0453(10) Uani 1 1 d . . .
H34A H 0.1762 0.7133 0.0577 0.068 Uiso 1 1 calc R . .
H34B H 0.1259 0.7720 0.0010 0.068 Uiso 1 1 calc R . .
H34C H 0.0614 0.7711 0.0650 0.068 Uiso 1 1 calc R . .
C35 C 0.3470(3) 0.8823(3) 0.02508(13) 0.0397(9) Uani 1 1 d . . .
H35A H 0.3913 0.9392 0.0363 0.060 Uiso 1 1 calc R . .
H35B H 0.3298 0.8846 -0.0187 0.060 Uiso 1 1 calc R . .
H35C H 0.3896 0.8235 0.0341 0.060 Uiso 1 1 calc R . .
H1A H 0.485(3) 0.882(2) 0.1961(13) 0.047(10) Uiso 1 1 d . . .
H2A H 0.611(3) 1.244(2) 0.1320(12) 0.026(8) Uiso 1 1 d . . .
H3A H 0.499(3) 1.266(2) 0.2312(12) 0.024(9) Uiso 1 1 d . . .


_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 N3 1.925(2) . ?
Zn1 C1 2.081(3) . ?
Zn1 H1A 1.53(3) . ?
Si1 N3 1.704(2) . ?
Si1 C30 1.864(3) . ?
Si1 C31 1.875(3) . ?
Si1 C32 1.883(3) . ?
Si2 N3 1.701(2) . ?
Si2 C35 1.873(3) . ?
Si2 C34 1.875(3) . ?
Si2 C33 1.875(3) . ?
N1 C1 1.352(3) . ?
N1 C2 1.391(3) . ?
N1 C4 1.449(3) . ?
N2 C1 1.363(3) . ?
N2 C3 1.386(4) . ?
N2 C16 1.448(3) . ?
C2 C3 1.335(4) . ?
C2 H2A 0.95(3) . ?
C3 H3A 0.87(3) . ?
C4 C5 1.395(4) . ?
C4 C9 1.411(4) . ?
C5 C6 1.391(4) . ?
C5 C10 1.518(4) . ?
C6 C7 1.378(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.373(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.396(4) . ?
C8 H8A 0.9500 . ?
C9 C13 1.518(5) . ?
C10 C11 1.528(4) . ?
C10 C12 1.537(4) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.526(5) . ?
C13 C15 1.531(4) . ?
C13 H13A 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.404(4) . ?
C16 C21 1.407(4) . ?
C17 C18 1.383(4) . ?
C17 C25 1.527(4) . ?
C18 C19 1.380(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.382(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.390(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.509(4) . ?
C22 C23 1.523(4) . ?
C22 C24 1.528(4) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.533(4) . ?
C25 C27 1.533(4) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
N3 Zn1 C1 125.87(10) . . ?
N3 Zn1 H1A 126.2(11) . . ?
C1 Zn1 H1A 107.9(11) . . ?
N3 Si1 C30 110.29(14) . . ?
N3 Si1 C31 111.32(14) . . ?
C30 Si1 C31 106.87(16) . . ?
N3 Si1 C32 113.61(14) . . ?
C30 Si1 C32 105.46(15) . . ?
C31 Si1 C32 108.92(15) . . ?
N3 Si2 C35 109.31(13) . . ?
N3 Si2 C34 113.99(14) . . ?
C35 Si2 C34 106.55(17) . . ?
N3 Si2 C33 112.06(13) . . ?
C35 Si2 C33 108.50(16) . . ?
C34 Si2 C33 106.15(16) . . ?
C1 N1 C2 111.0(2) . . ?
C1 N1 C4 125.5(2) . . ?
C2 N1 C4 123.5(2) . . ?
C1 N2 C3 111.4(2) . . ?
C1 N2 C16 124.3(2) . . ?
C3 N2 C16 124.1(2) . . ?
Si2 N3 Si1 126.22(14) . . ?
Si2 N3 Zn1 116.58(13) . . ?
Si1 N3 Zn1 116.69(12) . . ?
N1 C1 N2 103.9(2) . . ?
N1 C1 Zn1 130.29(19) . . ?
N2 C1 Zn1 120.85(18) . . ?
C3 C2 N1 107.2(3) . . ?
C3 C2 H2A 132.4(16) . . ?
N1 C2 H2A 120.4(16) . . ?
C2 C3 N2 106.4(3) . . ?
C2 C3 H3A 133(2) . . ?
N2 C3 H3A 120(2) . . ?
C5 C4 C9 123.7(3) . . ?
C5 C4 N1 118.5(3) . . ?
C9 C4 N1 117.8(3) . . ?
C6 C5 C4 116.8(3) . . ?
C6 C5 C10 121.4(3) . . ?
C4 C5 C10 121.8(3) . . ?
C7 C6 C5 121.0(3) . . ?
C7 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
C8 C7 C6 121.2(3) . . ?
C8 C7 H7A 119.4 . . ?
C6 C7 H7A 119.4 . . ?
C7 C8 C9 120.9(3) . . ?
C7 C8 H8A 119.5 . . ?
C9 C8 H8A 119.5 . . ?
C8 C9 C4 116.3(3) . . ?
C8 C9 C13 121.4(3) . . ?
C4 C9 C13 122.2(3) . . ?
C5 C10 C11 110.6(3) . . ?
C5 C10 C12 112.7(3) . . ?
C11 C10 C12 110.7(3) . . ?
C5 C10 H10A 107.6 . . ?
C11 C10 H10A 107.6 . . ?
C12 C10 H10A 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 113.3(3) . . ?
C9 C13 C15 111.5(3) . . ?
C14 C13 C15 109.3(3) . . ?
C9 C13 H13A 107.5 . . ?
C14 C13 H13A 107.5 . . ?
C15 C13 H13A 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 123.1(3) . . ?
C17 C16 N2 118.1(2) . . ?
C21 C16 N2 118.8(3) . . ?
C18 C17 C16 117.2(3) . . ?
C18 C17 C25 121.5(3) . . ?
C16 C17 C25 121.2(3) . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 H19A 119.7 . . ?
C20 C19 H19A 119.7 . . ?
C19 C20 C21 121.3(3) . . ?
C19 C20 H20A 119.4 . . ?
C21 C20 H20A 119.4 . . ?
C20 C21 C16 116.7(3) . . ?
C20 C21 C22 120.0(2) . . ?
C16 C21 C22 123.3(3) . . ?
C21 C22 C23 112.0(2) . . ?
C21 C22 C24 111.3(3) . . ?
C23 C22 C24 109.8(3) . . ?
C21 C22 H22A 107.9 . . ?
C23 C22 H22A 107.9 . . ?
C24 C22 H22A 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 C26 113.3(3) . . ?
C17 C25 C27 110.8(3) . . ?
C26 C25 C27 110.2(3) . . ?
C17 C25 H25A 107.4 . . ?
C26 C25 H25A 107.4 . . ?
C27 C25 H25A 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

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
C35 Si2 N3 Si1 -147.62(19) . . . . ?
C34 Si2 N3 Si1 -28.5(2) . . . . ?
C33 Si2 N3 Si1 92.1(2) . . . . ?
C35 Si2 N3 Zn1 23.8(2) . . . . ?
C34 Si2 N3 Zn1 142.91(17) . . . . ?
C33 Si2 N3 Zn1 -96.50(18) . . . . ?
C30 Si1 N3 Si2 -172.17(18) . . . . ?
C31 Si1 N3 Si2 -53.7(2) . . . . ?
C32 Si1 N3 Si2 69.7(2) . . . . ?
C30 Si1 N3 Zn1 16.4(2) . . . . ?
C31 Si1 N3 Zn1 134.85(16) . . . . ?
C32 Si1 N3 Zn1 -101.74(18) . . . . ?
C1 Zn1 N3 Si2 68.59(19) . . . . ?
C1 Zn1 N3 Si1 -119.13(15) . . . . ?
C2 N1 C1 N2 1.8(3) . . . . ?
C4 N1 C1 N2 -176.5(2) . . . . ?
C2 N1 C1 Zn1 -152.7(2) . . . . ?
C4 N1 C1 Zn1 29.0(4) . . . . ?
C3 N2 C1 N1 -1.4(3) . . . . ?
C16 N2 C1 N1 173.8(2) . . . . ?
C3 N2 C1 Zn1 156.04(19) . . . . ?
C16 N2 C1 Zn1 -28.7(3) . . . . ?
N3 Zn1 C1 N1 -114.2(2) . . . . ?
N3 Zn1 C1 N2 95.0(2) . . . . ?
C1 N1 C2 C3 -1.5(3) . . . . ?
C4 N1 C2 C3 176.8(3) . . . . ?
N1 C2 C3 N2 0.6(3) . . . . ?
C1 N2 C3 C2 0.5(3) . . . . ?
C16 N2 C3 C2 -174.7(2) . . . . ?
C1 N1 C4 C5 -89.8(3) . . . . ?
C2 N1 C4 C5 92.1(3) . . . . ?
C1 N1 C4 C9 91.1(3) . . . . ?
C2 N1 C4 C9 -87.0(3) . . . . ?
C9 C4 C5 C6 1.0(4) . . . . ?
N1 C4 C5 C6 -178.0(3) . . . . ?
C9 C4 C5 C10 179.0(3) . . . . ?
N1 C4 C5 C10 0.0(4) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C10 C5 C6 C7 -178.6(3) . . . . ?
C5 C6 C7 C8 0.5(5) . . . . ?
C6 C7 C8 C9 -0.9(5) . . . . ?
C7 C8 C9 C4 1.2(5) . . . . ?
C7 C8 C9 C13 179.8(3) . . . . ?
C5 C4 C9 C8 -1.4(4) . . . . ?
N1 C4 C9 C8 177.7(3) . . . . ?
C5 C4 C9 C13 -179.9(3) . . . . ?
N1 C4 C9 C13 -0.9(4) . . . . ?
C6 C5 C10 C11 81.3(4) . . . . ?
C4 C5 C10 C11 -96.7(3) . . . . ?
C6 C5 C10 C12 -43.2(4) . . . . ?
C4 C5 C10 C12 138.9(3) . . . . ?
C8 C9 C13 C14 34.3(4) . . . . ?
C4 C9 C13 C14 -147.2(3) . . . . ?
C8 C9 C13 C15 -89.6(4) . . . . ?
C4 C9 C13 C15 88.9(3) . . . . ?
C1 N2 C16 C17 -71.0(3) . . . . ?
C3 N2 C16 C17 103.7(3) . . . . ?
C1 N2 C16 C21 110.5(3) . . . . ?
C3 N2 C16 C21 -74.8(3) . . . . ?
C21 C16 C17 C18 -0.9(4) . . . . ?
N2 C16 C17 C18 -179.4(2) . . . . ?
C21 C16 C17 C25 176.3(3) . . . . ?
N2 C16 C17 C25 -2.1(4) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C25 C17 C18 C19 -176.3(3) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C19 C20 C21 C16 0.4(4) . . . . ?
C19 C20 C21 C22 -179.3(3) . . . . ?
C17 C16 C21 C20 0.3(4) . . . . ?
N2 C16 C21 C20 178.7(2) . . . . ?
C17 C16 C21 C22 180.0(3) . . . . ?
N2 C16 C21 C22 -1.6(4) . . . . ?
C20 C21 C22 C23 -59.9(4) . . . . ?
C16 C21 C22 C23 120.4(3) . . . . ?
C20 C21 C22 C24 63.5(4) . . . . ?
C16 C21 C22 C24 -116.3(3) . . . . ?
C18 C17 C25 C26 -22.3(4) . . . . ?
C16 C17 C25 C26 160.6(3) . . . . ?
C18 C17 C25 C27 102.1(3) . . . . ?
C16 C17 C25 C27 -75.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.893
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.061


#===END
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
