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

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

data_Q1_a
_database_code_depnum_ccdc_archive 'CCDC 1541476'
_audit_update_record             
;
2017-05-18 deposited with the CCDC.
2017-08-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT360_Q1_a                
;
PROBLEM: Short C(sp3)-C(sp3) Bond C26 - C27_a .. 1.31 Ang.
RESPONSE: This is due to the disordered diaoxane solvent molecule 
that shows large thermal liberations.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        1
_chemical_name_common            ?
_chemical_melting_point          406
_chemical_formula_moiety         'C25 H49 I2 N3 O1 Si3 Zn, 0.5(C4 H8 O2)'
_chemical_formula_sum            'C27 H53 I2 N3 O2 Si3 Zn'
_chemical_formula_weight         855.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.825(2)
_cell_length_b                   9.851(2)
_cell_length_c                   19.935(5)
_cell_angle_alpha                88.975(4)
_cell_angle_beta                 86.600(4)
_cell_angle_gamma                70.447(4)
_cell_volume                     1814.9(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6076
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      25.02

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_F_000             860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    2.503
_shelx_estimated_absorpt_T_min   0.573
_shelx_estimated_absorpt_T_max   0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_T_max  0.648
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon 100 Area Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30496
_diffrn_reflns_av_unetI/netI     0.1648
_diffrn_reflns_av_R_equivalents  0.1626
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.203
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7897
_reflns_number_gt                4203
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0265P)²+7.0694P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7897
_refine_ls_number_parameters     355
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1613
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.1278
_refine_ls_wR_factor_gt          0.0973
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.011
_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 0.09600(9) 0.50408(9) 0.80489(4) 0.0184(2) Uani 1 1 d . . . . .
I1 I -0.11761(6) 0.43935(6) 0.86307(3) 0.03365(18) Uani 1 1 d . . . . .
I2 I -0.00352(6) 0.67061(6) 0.70197(3) 0.03253(17) Uani 1 1 d . . . . .
Si1 Si 0.3228(2) 0.3192(2) 0.76947(10) 0.0148(5) Uani 1 1 d . . . . .
Si2 Si 0.5948(2) 0.0523(2) 0.79273(11) 0.0230(5) Uani 1 1 d . . . . .
Si3 Si 0.4389(2) 0.2639(3) 0.90433(11) 0.0303(6) Uani 1 1 d . . . . .
N1 N 0.2769(6) 0.2253(6) 0.7004(3) 0.0142(13) Uani 1 1 d . . . . .
N2 N 0.4008(6) 0.3654(6) 0.6897(3) 0.0155(14) Uani 1 1 d . . . . .
N3 N 0.4530(6) 0.2094(6) 0.8191(3) 0.0181(14) Uani 1 1 d . . . . .
O1 O 0.1134(5) 0.6553(5) 0.8733(2) 0.0232(12) Uani 1 1 d . . . . .
C1 C 0.3309(7) 0.2975(8) 0.6552(4) 0.0173(17) Uani 1 1 d . . . . .
C2 C 0.3205(8) 0.2959(8) 0.5818(3) 0.0188(17) Uani 1 1 d . . . . .
C3 C 0.4268(9) 0.1975(8) 0.5418(4) 0.0230(19) Uani 1 1 d . . . . .
H3 H 0.5089 0.1320 0.5616 0.028 Uiso 1 1 calc R U . . .
C4 C 0.4143(9) 0.1941(8) 0.4735(4) 0.031(2) Uani 1 1 d . . . . .
H4 H 0.4876 0.1257 0.4466 0.037 Uiso 1 1 calc R U . . .
C5 C 0.2993(9) 0.2867(9) 0.4444(4) 0.031(2) Uani 1 1 d . . . . .
H5 H 0.2909 0.2818 0.3973 0.037 Uiso 1 1 calc R U . . .
C6 C 0.1945(9) 0.3878(9) 0.4825(4) 0.034(2) Uani 1 1 d . . . . .
H6 H 0.1150 0.4547 0.4616 0.041 Uiso 1 1 calc R U . . .
C7 C 0.2042(8) 0.3930(9) 0.5512(4) 0.034(2) Uani 1 1 d . . . . .
H7 H 0.1311 0.4630 0.5774 0.041 Uiso 1 1 calc R U . . .
C8 C 0.4840(8) 0.4611(9) 0.6668(4) 0.0270(19) Uani 1 1 d . U . . .
C9 C 0.6308(10) 0.3727(11) 0.6375(6) 0.061(3) Uani 1 1 d . U . . .
H9A H 0.6793 0.2988 0.6698 0.092 Uiso 1 1 calc R U . . .
H9B H 0.6886 0.4353 0.6276 0.092 Uiso 1 1 calc R U . . .
H9C H 0.6201 0.3263 0.5960 0.092 Uiso 1 1 calc R U . . .
C10 C 0.4042(11) 0.5732(11) 0.6165(6) 0.062(3) Uani 1 1 d . U . . .
H10A H 0.4066 0.5264 0.5733 0.092 Uiso 1 1 calc R U . . .
H10B H 0.4512 0.6464 0.6106 0.092 Uiso 1 1 calc R U . . .
H10C H 0.3036 0.6190 0.6332 0.092 Uiso 1 1 calc R U . . .
C11 C 0.5014(14) 0.5372(14) 0.7295(6) 0.087(4) Uani 1 1 d . U . . .
H11A H 0.4067 0.5808 0.7532 0.130 Uiso 1 1 calc R U . . .
H11B H 0.5426 0.6125 0.7169 0.130 Uiso 1 1 calc R U . . .
H11C H 0.5662 0.4674 0.7590 0.130 Uiso 1 1 calc R U . . .
C12 C 0.1748(8) 0.1439(8) 0.6935(4) 0.0185(17) Uani 1 1 d . . . . .
C13 C 0.0264(8) 0.2439(8) 0.6756(4) 0.027(2) Uani 1 1 d . . . . .
H13A H -0.0125 0.3173 0.7108 0.041 Uiso 1 1 calc R U . . .
H13B H -0.0388 0.1881 0.6721 0.041 Uiso 1 1 calc R U . . .
H13C H 0.0347 0.2909 0.6326 0.041 Uiso 1 1 calc R U . . .
C14 C 0.2320(9) 0.0225(9) 0.6426(4) 0.032(2) Uani 1 1 d . . . . .
H14A H 0.2378 0.0628 0.5977 0.048 Uiso 1 1 calc R U . . .
H14B H 0.1667 -0.0341 0.6431 0.048 Uiso 1 1 calc R U . . .
H14C H 0.3285 -0.0398 0.6542 0.048 Uiso 1 1 calc R U . . .
C15 C 0.1622(8) 0.0802(8) 0.7629(4) 0.0267(19) Uani 1 1 d . . . . .
H15A H 0.2574 0.0154 0.7748 0.040 Uiso 1 1 calc R U . . .
H15B H 0.0947 0.0261 0.7625 0.040 Uiso 1 1 calc R U . . .
H15C H 0.1262 0.1581 0.7961 0.040 Uiso 1 1 calc R U . . .
C16 C 0.6002(9) 0.0119(9) 0.7023(4) 0.036(2) Uani 1 1 d . . . . .
H16A H 0.5100 -0.0029 0.6918 0.053 Uiso 1 1 calc R U . . .
H16B H 0.6821 -0.0756 0.6912 0.053 Uiso 1 1 calc R U . . .
H16C H 0.6114 0.0927 0.6758 0.053 Uiso 1 1 calc R U . . .
C17 C 0.5730(10) -0.1070(9) 0.8385(5) 0.046(3) Uani 1 1 d . . . . .
H17A H 0.4877 -0.1256 0.8235 0.069 Uiso 1 1 calc R U . . .
H17B H 0.5608 -0.0875 0.8869 0.069 Uiso 1 1 calc R U . . .
H17C H 0.6592 -0.1916 0.8291 0.069 Uiso 1 1 calc R U . . .
C18 C 0.7727(9) 0.0704(9) 0.8066(5) 0.038(2) Uani 1 1 d . . . . .
H18A H 0.7650 0.1720 0.8031 0.058 Uiso 1 1 calc R U . . .
H18B H 0.8446 0.0143 0.7725 0.058 Uiso 1 1 calc R U . . .
H18C H 0.8025 0.0343 0.8514 0.058 Uiso 1 1 calc R U . . .
C19 C 0.2745(9) 0.2479(11) 0.9467(4) 0.047(3) Uani 1 1 d . . . . .
H19A H 0.1897 0.3110 0.9247 0.071 Uiso 1 1 calc R U . . .
H19B H 0.2691 0.2761 0.9939 0.071 Uiso 1 1 calc R U . . .
H19C H 0.2768 0.1479 0.9440 0.071 Uiso 1 1 calc R U . . .
C20 C 0.5944(9) 0.1542(12) 0.9541(5) 0.057(3) Uani 1 1 d . . . . .
H20A H 0.6109 0.0515 0.9474 0.086 Uiso 1 1 calc R U . . .
H20B H 0.5718 0.1779 1.0019 0.086 Uiso 1 1 calc R U . . .
H20C H 0.6817 0.1759 0.9391 0.086 Uiso 1 1 calc R U . . .
C21 C 0.4441(10) 0.4498(10) 0.9093(4) 0.048(3) Uani 1 1 d . . . . .
H21A H 0.5393 0.4512 0.8923 0.072 Uiso 1 1 calc R U . . .
H21B H 0.4266 0.4825 0.9561 0.072 Uiso 1 1 calc R U . . .
H21C H 0.3692 0.5141 0.8820 0.072 Uiso 1 1 calc R U . . .
C22 C 0.1481(10) 0.7811(9) 0.8521(4) 0.038(2) Uani 1 1 d . . . . .
H22A H 0.0837 0.8333 0.8169 0.045 Uiso 1 1 calc R U . . .
H22B H 0.2495 0.7530 0.8337 0.045 Uiso 1 1 calc R U . . .
C23 C 0.1275(10) 0.8734(10) 0.9122(4) 0.041(2) Uani 1 1 d . . . . .
H23A H 0.0792 0.9760 0.9009 0.049 Uiso 1 1 calc R U . . .
H23B H 0.2215 0.8626 0.9311 0.049 Uiso 1 1 calc R U . . .
C24 C 0.0339(13) 0.8209(11) 0.9608(5) 0.063(3) Uani 1 1 d . . . . .
H24A H 0.0591 0.8292 1.0075 0.075 Uiso 1 1 calc R U . . .
H24B H -0.0695 0.8777 0.9565 0.075 Uiso 1 1 calc R U . . .
C25 C 0.0622(11) 0.6712(10) 0.9433(4) 0.049(3) Uani 1 1 d . . . . .
H25A H 0.1363 0.6070 0.9718 0.058 Uiso 1 1 calc R U . . .
H25B H -0.0273 0.6463 0.9499 0.058 Uiso 1 1 calc R U . . .
O2 O 0.062(2) 0.8655(17) 0.5111(7) 0.179(6) Uani 1 1 d D . . . .
C26 C -0.0737(19) 0.9640(19) 0.5444(9) 0.105(6) Uani 1 1 d D . . . .
H26D H -0.1280 0.9009 0.5616 0.126 Uiso 1 1 calc R U . . .
H26E H -0.0429 1.0013 0.5845 0.126 Uiso 1 1 calc R U . . .
C27 C 0.1704(19) 0.924(2) 0.4813(9) 0.134(7) Uani 1 1 d D . . . .
H27D H 0.2264 0.9512 0.5154 0.161 Uiso 1 1 calc R U . . .
H27E H 0.2364 0.8604 0.4468 0.161 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 O1 2.092(5) . ?
Zn1 Si1 2.434(2) . ?
Zn1 I1 2.5955(11) . ?
Zn1 I2 2.6269(11) . ?
Si1 N3 1.724(6) . ?
Si1 N1 1.831(6) . ?
Si1 N2 1.840(6) . ?
Si1 C1 2.285(7) . ?
Si2 N3 1.764(6) . ?
Si2 C16 1.848(8) . ?
Si2 C18 1.852(9) . ?
Si2 C17 1.868(9) . ?
Si3 N3 1.774(6) . ?
Si3 C19 1.830(9) . ?
Si3 C21 1.854(10) . ?
Si3 C20 1.877(8) . ?
N1 C1 1.331(9) . ?
N1 C12 1.493(9) . ?
N2 C1 1.331(9) . ?
N2 C8 1.490(9) . ?
O1 C22 1.441(9) . ?
O1 C25 1.448(9) . ?
C1 C2 1.473(10) . ?
C2 C3 1.385(10) . ?
C2 C7 1.388(10) . ?
C3 C4 1.377(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.347(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(11) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.502(12) . ?
C8 C11 1.516(13) . ?
C8 C10 1.521(11) . ?
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 C14 1.517(10) . ?
C12 C13 1.520(10) . ?
C12 C15 1.525(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
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 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.479(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.499(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.451(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
O2 C27 1.469(14) . ?
O2 C26 1.485(14) . ?
C26 C27 1.31(2) 2_576 ?
C26 H26D 0.9900 . ?
C26 H26E 0.9900 . ?
C27 C26 1.31(2) 2_576 ?
C27 H27D 0.9900 . ?
C27 H27E 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
O1 Zn1 Si1 115.33(15) . . ?
O1 Zn1 I1 100.10(14) . . ?
Si1 Zn1 I1 121.70(6) . . ?
O1 Zn1 I2 100.79(14) . . ?
Si1 Zn1 I2 109.01(6) . . ?
I1 Zn1 I2 107.69(4) . . ?
N3 Si1 N1 114.2(3) . . ?
N3 Si1 N2 112.3(3) . . ?
N1 Si1 N2 70.8(3) . . ?
N3 Si1 C1 123.4(3) . . ?
N1 Si1 C1 35.6(2) . . ?
N2 Si1 C1 35.6(2) . . ?
N3 Si1 Zn1 128.2(2) . . ?
N1 Si1 Zn1 104.66(19) . . ?
N2 Si1 Zn1 111.98(19) . . ?
C1 Si1 Zn1 108.20(19) . . ?
N3 Si2 C16 114.1(3) . . ?
N3 Si2 C18 110.6(3) . . ?
C16 Si2 C18 105.2(4) . . ?
N3 Si2 C17 109.5(4) . . ?
C16 Si2 C17 106.2(4) . . ?
C18 Si2 C17 111.1(4) . . ?
N3 Si3 C19 110.2(4) . . ?
N3 Si3 C21 110.1(4) . . ?
C19 Si3 C21 111.8(4) . . ?
N3 Si3 C20 113.8(4) . . ?
C19 Si3 C20 106.8(4) . . ?
C21 Si3 C20 104.0(5) . . ?
C1 N1 C12 130.8(6) . . ?
C1 N1 Si1 91.2(4) . . ?
C12 N1 Si1 134.8(5) . . ?
C1 N2 C8 130.9(6) . . ?
C1 N2 Si1 90.8(4) . . ?
C8 N2 Si1 137.4(5) . . ?
Si1 N3 Si2 126.1(3) . . ?
Si1 N3 Si3 115.2(3) . . ?
Si2 N3 Si3 118.7(3) . . ?
C22 O1 C25 109.2(6) . . ?
C22 O1 Zn1 122.3(4) . . ?
C25 O1 Zn1 127.0(5) . . ?
N2 C1 N1 105.9(6) . . ?
N2 C1 C2 127.5(7) . . ?
N1 C1 C2 126.5(7) . . ?
N2 C1 Si1 53.6(4) . . ?
N1 C1 Si1 53.2(3) . . ?
C2 C1 Si1 173.8(5) . . ?
C3 C2 C7 118.4(7) . . ?
C3 C2 C1 120.8(7) . . ?
C7 C2 C1 120.8(7) . . ?
C4 C3 C2 120.4(7) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 120.8(7) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.1(8) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 120.3(8) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C2 120.0(7) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
N2 C8 C9 110.2(7) . . ?
N2 C8 C11 105.5(7) . . ?
C9 C8 C11 109.2(8) . . ?
N2 C8 C10 112.3(6) . . ?
C9 C8 C10 110.5(8) . . ?
C11 C8 C10 109.0(8) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C14 112.4(6) . . ?
N1 C12 C13 111.1(6) . . ?
C14 C12 C13 110.4(6) . . ?
N1 C12 C15 104.8(6) . . ?
C14 C12 C15 109.1(6) . . ?
C13 C12 C15 108.9(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 C23 107.0(7) . . ?
O1 C22 H22A 110.3 . . ?
C23 C22 H22A 110.3 . . ?
O1 C22 H22B 110.3 . . ?
C23 C22 H22B 110.3 . . ?
H22A C22 H22B 108.6 . . ?
C22 C23 C24 104.6(7) . . ?
C22 C23 H23A 110.8 . . ?
C24 C23 H23A 110.8 . . ?
C22 C23 H23B 110.8 . . ?
C24 C23 H23B 110.8 . . ?
H23A C23 H23B 108.9 . . ?
C25 C24 C23 105.7(8) . . ?
C25 C24 H24A 110.6 . . ?
C23 C24 H24A 110.6 . . ?
C25 C24 H24B 110.6 . . ?
C23 C24 H24B 110.6 . . ?
H24A C24 H24B 108.7 . . ?
O1 C25 C24 106.5(7) . . ?
O1 C25 H25A 110.4 . . ?
C24 C25 H25A 110.4 . . ?
O1 C25 H25B 110.4 . . ?
C24 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
C27 O2 C26 119.6(15) . . ?
C27 C26 O2 128.1(19) 2_576 . ?
C27 C26 H26D 105.3 2_576 . ?
O2 C26 H26D 105.3 . . ?
C27 C26 H26E 105.3 2_576 . ?
O2 C26 H26E 105.3 . . ?
H26D C26 H26E 106.0 . . ?
C26 C27 O2 93.5(15) 2_576 . ?
C26 C27 H27D 113.0 2_576 . ?
O2 C27 H27D 113.0 . . ?
C26 C27 H27E 113.0 2_576 . ?
O2 C27 H27E 113.0 . . ?
H27D C27 H27E 110.4 . . ?

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
N3 Si1 N1 C1 -114.2(4) . . . . ?
N2 Si1 N1 C1 -7.7(4) . . . . ?
Zn1 Si1 N1 C1 100.9(4) . . . . ?
N3 Si1 N1 C12 85.6(7) . . . . ?
N2 Si1 N1 C12 -167.9(7) . . . . ?
C1 Si1 N1 C12 -160.2(9) . . . . ?
Zn1 Si1 N1 C12 -59.3(6) . . . . ?
N3 Si1 N2 C1 116.7(4) . . . . ?
N1 Si1 N2 C1 7.7(4) . . . . ?
Zn1 Si1 N2 C1 -90.8(4) . . . . ?
N3 Si1 N2 C8 -74.1(7) . . . . ?
N1 Si1 N2 C8 176.9(7) . . . . ?
C1 Si1 N2 C8 169.2(9) . . . . ?
Zn1 Si1 N2 C8 78.3(7) . . . . ?
N1 Si1 N3 Si2 30.2(5) . . . . ?
N2 Si1 N3 Si2 -47.9(5) . . . . ?
C1 Si1 N3 Si2 -9.3(6) . . . . ?
Zn1 Si1 N3 Si2 165.1(3) . . . . ?
N1 Si1 N3 Si3 -149.9(3) . . . . ?
N2 Si1 N3 Si3 132.0(3) . . . . ?
C1 Si1 N3 Si3 170.6(3) . . . . ?
Zn1 Si1 N3 Si3 -14.9(5) . . . . ?
C16 Si2 N3 Si1 2.0(6) . . . . ?
C18 Si2 N3 Si1 120.3(5) . . . . ?
C17 Si2 N3 Si1 -116.9(5) . . . . ?
C16 Si2 N3 Si3 -178.0(4) . . . . ?
C18 Si2 N3 Si3 -59.6(5) . . . . ?
C17 Si2 N3 Si3 63.2(5) . . . . ?
C19 Si3 N3 Si1 66.8(5) . . . . ?
C21 Si3 N3 Si1 -57.0(5) . . . . ?
C20 Si3 N3 Si1 -173.3(5) . . . . ?
C19 Si3 N3 Si2 -113.3(5) . . . . ?
C21 Si3 N3 Si2 122.9(4) . . . . ?
C20 Si3 N3 Si2 6.6(6) . . . . ?
C8 N2 C1 N1 179.3(6) . . . . ?
Si1 N2 C1 N1 -10.4(5) . . . . ?
C8 N2 C1 C2 2.0(12) . . . . ?
Si1 N2 C1 C2 172.4(7) . . . . ?
C8 N2 C1 Si1 -170.3(8) . . . . ?
C12 N1 C1 N2 172.0(6) . . . . ?
Si1 N1 C1 N2 10.4(5) . . . . ?
C12 N1 C1 C2 -10.7(12) . . . . ?
Si1 N1 C1 C2 -172.3(7) . . . . ?
C12 N1 C1 Si1 161.5(8) . . . . ?
N2 C1 C2 C3 85.6(10) . . . . ?
N1 C1 C2 C3 -91.1(9) . . . . ?
N2 C1 C2 C7 -94.2(10) . . . . ?
N1 C1 C2 C7 89.1(10) . . . . ?
C7 C2 C3 C4 -1.9(12) . . . . ?
C1 C2 C3 C4 178.2(7) . . . . ?
C2 C3 C4 C5 0.5(12) . . . . ?
C3 C4 C5 C6 1.4(13) . . . . ?
C4 C5 C6 C7 -1.7(13) . . . . ?
C5 C6 C7 C2 0.2(13) . . . . ?
C3 C2 C7 C6 1.6(12) . . . . ?
C1 C2 C7 C6 -178.6(8) . . . . ?
C1 N2 C8 C9 -77.6(10) . . . . ?
Si1 N2 C8 C9 116.7(8) . . . . ?
C1 N2 C8 C11 164.6(8) . . . . ?
Si1 N2 C8 C11 -1.1(11) . . . . ?
C1 N2 C8 C10 46.0(11) . . . . ?
Si1 N2 C8 C10 -119.7(8) . . . . ?
C1 N1 C12 C14 59.0(10) . . . . ?
Si1 N1 C12 C14 -147.5(6) . . . . ?
C1 N1 C12 C13 -65.3(9) . . . . ?
Si1 N1 C12 C13 88.2(8) . . . . ?
C1 N1 C12 C15 177.2(7) . . . . ?
Si1 N1 C12 C15 -29.3(9) . . . . ?
C25 O1 C22 C23 4.0(10) . . . . ?
Zn1 O1 C22 C23 171.0(5) . . . . ?
O1 C22 C23 C24 -18.6(10) . . . . ?
C22 C23 C24 C25 26.5(11) . . . . ?
C22 O1 C25 C24 12.9(10) . . . . ?
Zn1 O1 C25 C24 -153.3(7) . . . . ?
C23 C24 C25 O1 -24.4(11) . . . . ?
C27 O2 C26 C27 58(3) . . . 2_576 ?
C26 O2 C27 C26 -42(2) . . . 2_576 ?

_refine_diff_density_max         0.821
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.188


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Hygroscopic,Heat-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_mo_SAN222_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1541454'
_audit_update_record             
;
2017-03-31 deposited with the CCDC.
2017-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H82 I4 N6 Si6 Zn2'
_chemical_formula_sum            'C42 H82 I4 N6 Si6 Zn2'
_chemical_formula_weight         1478.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.0979(4)
_cell_length_b                   15.3333(6)
_cell_length_c                   17.7409(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.1100(10)
_cell_angle_gamma                90
_cell_volume                     3018.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9206
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      30.52

_exptl_crystal_description       NIDDLE
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    2.992
_shelx_estimated_absorpt_T_min   0.462
_shelx_estimated_absorpt_T_max   0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58512
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.524
_diffrn_reflns_theta_max         30.524
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             9165
_reflns_number_gt                8966
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0089P)²+1.6331P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9165
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0140
_refine_ls_R_factor_gt           0.0136
_refine_ls_wR_factor_ref         0.0325
_refine_ls_wR_factor_gt          0.0323
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.006
_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
I1 I 0.40308(2) 0.40403(2) 0.53705(2) 0.01239(2) Uani 1 1 d . . . . .
I2 I 0.23505(2) 0.59850(2) 0.38771(2) 0.01652(2) Uani 1 1 d . . . . .
Zn1 Zn 0.36432(2) 0.57633(2) 0.50865(2) 0.01076(2) Uani 1 1 d . . . . .
Si1 Si 0.32669(2) 0.67612(2) 0.61044(2) 0.00920(5) Uani 1 1 d . . . . .
Si3 Si 0.07361(2) 0.61148(2) 0.63910(2) 0.01224(5) Uani 1 1 d . . . . .
Si2 Si 0.17868(3) 0.74945(2) 0.74190(2) 0.01473(5) Uani 1 1 d . . . . .
N3 N 0.19886(7) 0.67947(6) 0.66329(5) 0.01183(14) Uani 1 1 d . . . . .
N2 N 0.38132(7) 0.78378(5) 0.58024(5) 0.01126(14) Uani 1 1 d . . . . .
N1 N 0.46621(7) 0.70173(5) 0.66355(5) 0.01095(14) Uani 1 1 d . . . . .
C21 C 0.11688(10) 0.50909(7) 0.59065(6) 0.01809(19) Uani 1 1 d . . . . .
H21A H 0.1394 0.5223 0.5387 0.027 Uiso 1 1 calc R U . . .
H21B H 0.0486 0.4686 0.5902 0.027 Uiso 1 1 calc R U . . .
H21C H 0.1855 0.4824 0.6175 0.027 Uiso 1 1 calc R U . . .
C17 C 0.28486(11) 0.84360(8) 0.74574(7) 0.0229(2) Uani 1 1 d . . . . .
H17A H 0.3675 0.8221 0.7526 0.034 Uiso 1 1 calc R U . . .
H17B H 0.2646 0.8816 0.7881 0.034 Uiso 1 1 calc R U . . .
H17C H 0.2784 0.8767 0.6986 0.034 Uiso 1 1 calc R U . . .
C16 C 0.20138(11) 0.68682(8) 0.83168(6) 0.0219(2) Uani 1 1 d . . . . .
H16A H 0.1273 0.6552 0.8433 0.033 Uiso 1 1 calc R U . . .
H16B H 0.2211 0.7273 0.8728 0.033 Uiso 1 1 calc R U . . .
H16C H 0.2676 0.6452 0.8259 0.033 Uiso 1 1 calc R U . . .
C20 C -0.03403(10) 0.67047(8) 0.57553(7) 0.0208(2) Uani 1 1 d . . . . .
H20A H -0.0596 0.7246 0.5998 0.031 Uiso 1 1 calc R U . . .
H20B H -0.1046 0.6336 0.5653 0.031 Uiso 1 1 calc R U . . .
H20C H 0.0054 0.6843 0.5281 0.031 Uiso 1 1 calc R U . . .
C12 C 0.34458(9) 0.85149(7) 0.52454(6) 0.01447(17) Uani 1 1 d . . . . .
C6 C 0.67161(9) 0.81829(7) 0.55555(6) 0.01511(18) Uani 1 1 d . . . . .
H6 H 0.6526 0.7785 0.5160 0.018 Uiso 1 1 calc R U . . .
C18 C 0.02642(11) 0.80155(8) 0.73840(7) 0.0246(2) Uani 1 1 d . . . . .
H18A H 0.0200 0.8396 0.6941 0.037 Uiso 1 1 calc R U . . .
H18B H 0.0152 0.8361 0.7842 0.037 Uiso 1 1 calc R U . . .
H18C H -0.0357 0.7562 0.7350 0.037 Uiso 1 1 calc R U . . .
C9 C 0.49738(10) 0.56113(7) 0.72029(7) 0.0195(2) Uani 1 1 d . . . . .
H9A H 0.4129 0.5648 0.7350 0.029 Uiso 1 1 calc R U . . .
H9B H 0.5432 0.5277 0.7582 0.029 Uiso 1 1 calc R U . . .
H9C H 0.5024 0.5320 0.6713 0.029 Uiso 1 1 calc R U . . .
C7 C 0.48369(9) 0.77260(6) 0.62045(5) 0.01108(16) Uani 1 1 d . . . . .
C14 C 0.40534(11) 0.83672(8) 0.44869(6) 0.0218(2) Uani 1 1 d . . . . .
H14A H 0.4925 0.8453 0.4548 0.033 Uiso 1 1 calc R U . . .
H14B H 0.3731 0.8783 0.4115 0.033 Uiso 1 1 calc R U . . .
H14C H 0.3893 0.7771 0.4313 0.033 Uiso 1 1 calc R U . . .
C1 C 0.59509(9) 0.82632(6) 0.61663(6) 0.01225(16) Uani 1 1 d . . . . .
C5 C 0.77560(9) 0.86852(7) 0.55258(6) 0.01706(19) Uani 1 1 d . . . . .
H5 H 0.8280 0.8628 0.5111 0.020 Uiso 1 1 calc R U . . .
C4 C 0.80316(10) 0.92721(7) 0.61016(6) 0.01825(19) Uani 1 1 d . . . . .
H4 H 0.8740 0.9619 0.6079 0.022 Uiso 1 1 calc R U . . .
C8 C 0.54991(9) 0.65299(6) 0.71464(5) 0.01300(17) Uani 1 1 d . . . . .
C11 C 0.67768(9) 0.64806(8) 0.68467(7) 0.0195(2) Uani 1 1 d . . . . .
H11A H 0.6749 0.6274 0.6324 0.029 Uiso 1 1 calc R U . . .
H11B H 0.7256 0.6076 0.7157 0.029 Uiso 1 1 calc R U . . .
H11C H 0.7146 0.7061 0.6867 0.029 Uiso 1 1 calc R U . . .
C15 C 0.20810(10) 0.84118(8) 0.51402(7) 0.0219(2) Uani 1 1 d . . . . .
H15A H 0.1900 0.7828 0.4943 0.033 Uiso 1 1 calc R U . . .
H15B H 0.1779 0.8852 0.4783 0.033 Uiso 1 1 calc R U . . .
H15C H 0.1691 0.8489 0.5626 0.033 Uiso 1 1 calc R U . . .
C2 C 0.62299(10) 0.88465(7) 0.67451(6) 0.01644(18) Uani 1 1 d . . . . .
H2 H 0.5712 0.8900 0.7163 0.020 Uiso 1 1 calc R U . . .
C13 C 0.37363(12) 0.94317(7) 0.55391(7) 0.0227(2) Uani 1 1 d . . . . .
H13A H 0.3346 0.9521 0.6024 0.034 Uiso 1 1 calc R U . . .
H13B H 0.3438 0.9866 0.5175 0.034 Uiso 1 1 calc R U . . .
H13C H 0.4611 0.9495 0.5606 0.034 Uiso 1 1 calc R U . . .
C10 C 0.55231(11) 0.69602(8) 0.79274(6) 0.0212(2) Uani 1 1 d . . . . .
H10A H 0.5821 0.7559 0.7885 0.032 Uiso 1 1 calc R U . . .
H10B H 0.6057 0.6629 0.8268 0.032 Uiso 1 1 calc R U . . .
H10C H 0.4707 0.6967 0.8128 0.032 Uiso 1 1 calc R U . . .
C3 C 0.72697(10) 0.93506(7) 0.67095(6) 0.0196(2) Uani 1 1 d . . . . .
H3 H 0.7459 0.9751 0.7103 0.023 Uiso 1 1 calc R U . . .
C19 C -0.00174(10) 0.57276(8) 0.72640(6) 0.0199(2) Uani 1 1 d . . . . .
H19A H 0.0554 0.5384 0.7569 0.030 Uiso 1 1 calc R U . . .
H19B H -0.0714 0.5365 0.7124 0.030 Uiso 1 1 calc R U . . .
H19C H -0.0287 0.6231 0.7556 0.030 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
I1 Zn1 2.72225(15) . ?
I1 Zn1 2.73727(15) 3_666 ?
I2 Zn1 2.58023(16) . ?
Zn1 Si1 2.4096(3) . ?
Zn1 I1 2.73730(15) 3_666 ?
Si1 N3 1.7163(8) . ?
Si1 N1 1.8393(9) . ?
Si1 N2 1.8418(9) . ?
Si1 C7 2.2900(10) . ?
Si3 N3 1.7833(9) . ?
Si3 C21 1.8574(11) . ?
Si3 C20 1.8613(12) . ?
Si3 C19 1.8711(11) . ?
Si2 N3 1.7773(9) . ?
Si2 C17 1.8639(12) . ?
Si2 C18 1.8691(12) . ?
Si2 C16 1.8726(12) . ?
N2 C7 1.3408(13) . ?
N2 C12 1.4851(13) . ?
N1 C7 1.3449(12) . ?
N1 C8 1.4866(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C12 C15 1.5307(15) . ?
C12 C13 1.5313(15) . ?
C12 C14 1.5336(15) . ?
C6 C5 1.3893(14) . ?
C6 C1 1.3952(14) . ?
C6 H6 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C9 C8 1.5285(15) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7 C1 1.4881(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C1 C2 1.3920(14) . ?
C5 C4 1.3910(16) . ?
C5 H5 0.9500 . ?
C4 C3 1.3885(16) . ?
C4 H4 0.9500 . ?
C8 C11 1.5258(14) . ?
C8 C10 1.5344(15) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C2 C3 1.3914(15) . ?
C2 H2 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C3 H3 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
Zn1 I1 Zn1 89.138(4) . 3_666 ?
Si1 Zn1 I2 115.971(8) . . ?
Si1 Zn1 I1 120.442(8) . . ?
I2 Zn1 I1 111.409(5) . . ?
Si1 Zn1 I1 109.284(8) . 3_666 ?
I2 Zn1 I1 104.569(5) . 3_666 ?
I1 Zn1 I1 90.861(4) . 3_666 ?
N3 Si1 N1 114.22(4) . . ?
N3 Si1 N2 114.35(4) . . ?
N1 Si1 N2 71.28(4) . . ?
N3 Si1 C7 125.03(4) . . ?
N1 Si1 C7 35.96(3) . . ?
N2 Si1 C7 35.84(4) . . ?
N3 Si1 Zn1 125.84(3) . . ?
N1 Si1 Zn1 111.29(3) . . ?
N2 Si1 Zn1 106.76(3) . . ?
C7 Si1 Zn1 109.01(3) . . ?
N3 Si3 C21 113.46(4) . . ?
N3 Si3 C20 110.48(5) . . ?
C21 Si3 C20 107.41(5) . . ?
N3 Si3 C19 110.18(5) . . ?
C21 Si3 C19 103.80(5) . . ?
C20 Si3 C19 111.33(5) . . ?
N3 Si2 C17 114.02(5) . . ?
N3 Si2 C18 111.07(5) . . ?
C17 Si2 C18 103.93(6) . . ?
N3 Si2 C16 109.93(5) . . ?
C17 Si2 C16 106.95(6) . . ?
C18 Si2 C16 110.74(6) . . ?
Si1 N3 Si2 124.39(5) . . ?
Si1 N3 Si3 119.98(5) . . ?
Si2 N3 Si3 115.62(5) . . ?
C7 N2 C12 131.48(8) . . ?
C7 N2 Si1 90.63(6) . . ?
C12 N2 Si1 137.10(7) . . ?
C7 N1 C8 131.10(8) . . ?
C7 N1 Si1 90.60(6) . . ?
C8 N1 Si1 135.63(7) . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C12 C15 105.50(8) . . ?
N2 C12 C13 111.23(9) . . ?
C15 C12 C13 109.73(9) . . ?
N2 C12 C14 111.16(8) . . ?
C15 C12 C14 109.19(9) . . ?
C13 C12 C14 109.93(9) . . ?
C5 C6 C1 119.94(10) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C7 N1 106.00(8) . . ?
N2 C7 C1 126.95(9) . . ?
N1 C7 C1 127.03(9) . . ?
N2 C7 Si1 53.53(5) . . ?
N1 C7 Si1 53.43(5) . . ?
C1 C7 Si1 170.25(7) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C2 C1 C6 119.97(9) . . ?
C2 C1 C7 119.68(9) . . ?
C6 C1 C7 120.35(9) . . ?
C6 C5 C4 120.12(10) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C3 C4 C5 119.86(10) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C8 C11 112.73(8) . . ?
N1 C8 C9 105.58(8) . . ?
C11 C8 C9 109.60(9) . . ?
N1 C8 C10 109.51(8) . . ?
C11 C8 C10 109.63(9) . . ?
C9 C8 C10 109.69(9) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C3 C2 C1 119.75(10) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C3 C2 120.35(10) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
N1 Si1 N3 Si2 31.01(7) . . . . ?
N2 Si1 N3 Si2 -48.47(7) . . . . ?
C7 Si1 N3 Si2 -8.77(8) . . . . ?
Zn1 Si1 N3 Si2 175.71(4) . . . . ?
N1 Si1 N3 Si3 -150.51(5) . . . . ?
N2 Si1 N3 Si3 130.01(5) . . . . ?
C7 Si1 N3 Si3 169.70(4) . . . . ?
Zn1 Si1 N3 Si3 -5.82(7) . . . . ?
C17 Si2 N3 Si1 18.35(8) . . . . ?
C18 Si2 N3 Si1 135.36(7) . . . . ?
C16 Si2 N3 Si1 -101.73(7) . . . . ?
C17 Si2 N3 Si3 -160.19(6) . . . . ?
C18 Si2 N3 Si3 -43.18(7) . . . . ?
C16 Si2 N3 Si3 79.73(6) . . . . ?
C21 Si3 N3 Si1 28.11(7) . . . . ?
C20 Si3 N3 Si1 -92.57(7) . . . . ?
C19 Si3 N3 Si1 143.99(6) . . . . ?
C21 Si3 N3 Si2 -153.29(5) . . . . ?
C20 Si3 N3 Si2 86.04(6) . . . . ?
C19 Si3 N3 Si2 -37.40(7) . . . . ?
N3 Si1 N2 C7 116.71(6) . . . . ?
N1 Si1 N2 C7 7.92(5) . . . . ?
Zn1 Si1 N2 C7 -99.44(5) . . . . ?
N3 Si1 N2 C12 -73.26(10) . . . . ?
N1 Si1 N2 C12 177.95(11) . . . . ?
C7 Si1 N2 C12 170.03(13) . . . . ?
Zn1 Si1 N2 C12 70.59(10) . . . . ?
N3 Si1 N1 C7 -116.85(6) . . . . ?
N2 Si1 N1 C7 -7.89(5) . . . . ?
Zn1 Si1 N1 C7 93.33(5) . . . . ?
N3 Si1 N1 C8 81.17(10) . . . . ?
N2 Si1 N1 C8 -169.87(10) . . . . ?
C7 Si1 N1 C8 -161.98(12) . . . . ?
Zn1 Si1 N1 C8 -68.65(9) . . . . ?
C7 N2 C12 C15 -166.15(10) . . . . ?
Si1 N2 C12 C15 27.21(13) . . . . ?
C7 N2 C12 C13 -47.24(14) . . . . ?
Si1 N2 C12 C13 146.13(9) . . . . ?
C7 N2 C12 C14 75.62(13) . . . . ?
Si1 N2 C12 C14 -91.02(11) . . . . ?
C12 N2 C7 N1 178.36(9) . . . . ?
Si1 N2 C7 N1 -10.70(7) . . . . ?
C12 N2 C7 C1 -3.10(16) . . . . ?
Si1 N2 C7 C1 167.84(9) . . . . ?
C12 N2 C7 Si1 -170.95(12) . . . . ?
C8 N1 C7 N2 174.03(9) . . . . ?
Si1 N1 C7 N2 10.71(7) . . . . ?
C8 N1 C7 C1 -4.51(16) . . . . ?
Si1 N1 C7 C1 -167.83(9) . . . . ?
C8 N1 C7 Si1 163.32(11) . . . . ?
C5 C6 C1 C2 0.02(15) . . . . ?
C5 C6 C1 C7 -179.80(9) . . . . ?
N2 C7 C1 C2 105.60(12) . . . . ?
N1 C7 C1 C2 -76.15(13) . . . . ?
N2 C7 C1 C6 -74.58(13) . . . . ?
N1 C7 C1 C6 103.66(12) . . . . ?
C1 C6 C5 C4 -0.42(16) . . . . ?
C6 C5 C4 C3 0.48(17) . . . . ?
C7 N1 C8 C11 -36.68(14) . . . . ?
Si1 N1 C8 C11 119.09(10) . . . . ?
C7 N1 C8 C9 -156.31(10) . . . . ?
Si1 N1 C8 C9 -0.55(13) . . . . ?
C7 N1 C8 C10 85.66(12) . . . . ?
Si1 N1 C8 C10 -118.58(9) . . . . ?
C6 C1 C2 C3 0.32(16) . . . . ?
C7 C1 C2 C3 -179.86(10) . . . . ?
C5 C4 C3 C2 -0.14(17) . . . . ?
C1 C2 C3 C4 -0.26(17) . . . . ?

_refine_diff_density_max         0.433
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.079


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
