# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Compound-1
_database_code_depnum_ccdc_archive 'CCDC 1897682'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2019-10-17 deposited with the CCDC.	2019-10-21 downloaded from the CCDC.
;

_audit_creation_date             2019-10-17T11:09:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C51 H75 In N4 O Si2 Zn, 2(C6 H14)'
_chemical_formula_sum            'C63 H103 In N4 O Si2 Zn'
_chemical_formula_weight         1168.86

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_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'
'-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                   19.8399(4)
_cell_length_b                   12.6437(2)
_cell_length_c                   26.0713(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.747(2)
_cell_angle_gamma                90
_cell_volume                     6463.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    119.99(10)
_cell_measurement_reflns_used    15091
_cell_measurement_theta_min      3.939
_cell_measurement_theta_max      29.123
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       rhombohedral
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.117
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2784
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
25 4 -20 0.0891
6 -5 -35 0.0989
-24 -8 -4 0.1094
-5 5 35 0.0993
26 7 -8 0.0853
-13 12 -19 0.0637
-17 14 0 0.0645
5 -6 33 0.0674
17 -14 1 0.0526
16 -12 -19 0.0725
-11 8 31 0.0937
13 -12 19 0.0559
-9 -13 24 0.0766
-6 -17 9 0.0742
0 -16 -18 0.0903
-27 4 10 0.0756
-14 -1 -28 0.1116
25 -4 10 0.0802
26 -6 -7 0.0759
-8 16 -9 0.0589
-4 13 -23 0.0604
16 12 -21 0.0782
9 16 10 0.1164


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      119.99(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1712
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0145868
_diffrn_orient_matrix_ub_12      0.0492554
_diffrn_orient_matrix_ub_13      -0.0087103
_diffrn_orient_matrix_ub_21      0.0328407
_diffrn_orient_matrix_ub_22      0.0234531
_diffrn_orient_matrix_ub_23      0.003882
_diffrn_orient_matrix_ub_31      0.0039508
_diffrn_orient_matrix_ub_32      -0.0132397
_diffrn_orient_matrix_ub_33      -0.0258237
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_number            29921
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.3181
_diffrn_reflns_theta_max         26.0222
_diffrn_reflns_theta_full        25.9661
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.9973
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_number_total             6371
_reflns_number_gt                5942
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0484P)²+11.6210P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6371
_refine_ls_number_parameters     312
_refine_ls_number_restraints     6
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0932
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.077

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
In In -0.7276 1.31 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
In In 0 0.15620(2) 0.25 0.01716(8) Uani 1 d A .
Zn Zn 0 0.35777(3) 0.25 0.03241(12) Uani 1 d . .
Si Si 0.07433(3) -0.08043(5) 0.24009(2) 0.02481(15) Uani 1 d . .
O O 0 -0.12643(18) 0.25 0.0299(5) Uani 1 d . .
N1 N 0.06475(9) 0.04895(14) 0.22038(7) 0.0193(4) Uani 1 d . .
C1 C 0.09639(12) 0.08319(19) 0.17746(9) 0.0254(5) Uani 1 d . .
C2 C 0.16366(14) 0.1229(3) 0.18568(11) 0.0394(6) Uani 1 d . .
C3 C 0.19288(18) 0.1537(3) 0.14267(14) 0.0611(11) Uani 1 d . .
H3 H 0.2382 0.1804 0.1477 0.073 Uiso 1 calc . .
C4 C 0.1576(2) 0.1462(3) 0.09285(13) 0.0632(11) Uani 1 d . .
H4 H 0.1785 0.1675 0.0641 0.076 Uiso 1 calc . .
C5 C 0.09154(16) 0.1074(3) 0.08520(11) 0.0445(7) Uani 1 d . .
H5 H 0.0672 0.103 0.051 0.053 Uiso 1 calc . .
C6 C 0.06026(13) 0.07489(19) 0.12672(9) 0.0277(5) Uani 1 d . .
C7 C 0.20351(14) 0.1337(3) 0.23990(12) 0.0457(7) Uani 1 d . .
H7 H 0.1784 0.0936 0.2641 0.055 Uiso 1 calc . .
C8 C 0.20703(16) 0.2493(3) 0.25722(14) 0.0546(9) Uani 1 d . .
H8A H 0.2306 0.254 0.293 0.082 Uiso 1 calc . .
H8B H 0.1607 0.2776 0.2553 0.082 Uiso 1 calc . .
H8C H 0.232 0.2905 0.2344 0.082 Uiso 1 calc . .
C9 C 0.27546(17) 0.0870(3) 0.24449(16) 0.0648(10) Uani 1 d . .
H9A H 0.2976 0.0906 0.2807 0.097 Uiso 1 calc . .
H9B H 0.3022 0.1275 0.2226 0.097 Uiso 1 calc . .
H9C H 0.2726 0.0131 0.2331 0.097 Uiso 1 calc . .
C10 C -0.01212(12) 0.03256(19) 0.11719(9) 0.0255(5) Uani 1 d . .
H10 H -0.0183 -0.0129 0.1475 0.031 Uiso 1 calc . .
C11 C -0.06370(15) 0.1233(2) 0.11479(11) 0.0378(6) Uani 1 d . .
H11A H -0.11 0.0942 0.1113 0.057 Uiso 1 calc . .
H11B H -0.0596 0.1684 0.0849 0.057 Uiso 1 calc . .
H11C H -0.0545 0.1652 0.1467 0.057 Uiso 1 calc . .
C12 C -0.02817(16) -0.0354(2) 0.06833(11) 0.0437(7) Uani 1 d . .
H12A H -0.073 -0.0684 0.0674 0.065 Uiso 1 calc . .
H12B H 0.0067 -0.0904 0.0687 0.065 Uiso 1 calc . .
H12C H -0.0285 0.0092 0.0376 0.065 Uiso 1 calc . .
C13 C 0.10745(17) -0.1609(2) 0.18935(11) 0.0455(8) Uani 1 d . .
H13A H 0.1514 -0.1322 0.1831 0.068 Uiso 1 calc . .
H13B H 0.0749 -0.1585 0.1571 0.068 Uiso 1 calc . .
H13C H 0.1135 -0.2344 0.2012 0.068 Uiso 1 calc . .
C14 C 0.13359(15) -0.1008(3) 0.30224(10) 0.0425(7) Uani 1 d . .
H14A H 0.18 -0.0808 0.2975 0.064 Uiso 1 calc . .
H14B H 0.1329 -0.1754 0.3123 0.064 Uiso 1 calc . .
H14C H 0.1189 -0.0569 0.3295 0.064 Uiso 1 calc . .
C18 C 0.01831(17) 0.42291(19) 0.36118(9) 0.0372(7) Uani 1 d . .
C19 C 0.08318(18) 0.4103(2) 0.38949(11) 0.0438(7) Uani 1 d . .
C20 C 0.08888(19) 0.3826(2) 0.44169(11) 0.0461(7) Uani 1 d . .
H20 H 0.1329 0.3749 0.4615 0.055 Uiso 1 calc . .
C21 C 0.03196(19) 0.3661(2) 0.46550(10) 0.0432(8) Uani 1 d . .
C22 C -0.03112(19) 0.3764(2) 0.43605(11) 0.0458(7) Uani 1 d . .
H22 H -0.0705 0.3633 0.4517 0.055 Uiso 1 calc . .
C23 C -0.03936(18) 0.4054(2) 0.38396(10) 0.0439(7) Uani 1 d . .
C24 C 0.1465(2) 0.4284(4) 0.36506(15) 0.0749(12) Uani 1 d . .
H24A H 0.187 0.414 0.3906 0.112 Uiso 1 calc . .
H24B H 0.1476 0.502 0.3534 0.112 Uiso 1 calc . .
H24C H 0.1461 0.381 0.3353 0.112 Uiso 1 calc . .
C25 C 0.0391(3) 0.3360(3) 0.52240(12) 0.0675(12) Uani 1 d . .
H25A H 0.0732 0.3816 0.5426 0.101 Uiso 1 calc . .
H25B H 0.0537 0.262 0.5267 0.101 Uiso 1 calc . .
H25C H -0.0048 0.3449 0.5346 0.101 Uiso 1 calc . .
C26 C -0.1094(2) 0.4195(4) 0.35389(15) 0.0808(13) Uani 1 d . .
H26A H -0.1435 0.4027 0.3762 0.121 Uiso 1 calc . .
H26B H -0.1152 0.372 0.3238 0.121 Uiso 1 calc . .
H26C H -0.1152 0.4929 0.342 0.121 Uiso 1 calc . .
N2 N 0.0006(8) 0.4568(8) 0.3053(4) 0.0211(18) Uani 0.56(3) d A 1
C15 C -0.0032(10) 0.5603(5) 0.2974(3) 0.027(2) Uani 0.56(3) d A 1
C17 C 0.0043(11) 0.6362(6) 0.3437(3) 0.039(3) Uani 0.56(3) d A 1
H17A H -0.0378 0.6356 0.3591 0.058 Uiso 0.56(3) calc A 1
H17B H 0.0128 0.7079 0.3319 0.058 Uiso 0.56(3) calc A 1
H17C H 0.0426 0.6137 0.3696 0.058 Uiso 0.56(3) calc A 1
N2A N 0.0249(9) 0.4572(10) 0.3113(5) 0.020(2) Uani 0.44(3) d A 2
C15A C 0.0271(10) 0.5621(7) 0.3014(4) 0.022(2) Uani 0.44(3) d A 2
C17A C 0.0392(11) 0.6363(7) 0.3471(3) 0.031(3) Uani 0.44(3) d A 2
H17D H 0.0043 0.6247 0.3694 0.046 Uiso 0.44(3) calc A 2
H17E H 0.0368 0.7096 0.3347 0.046 Uiso 0.44(3) calc A 2
H17F H 0.0844 0.6229 0.367 0.046 Uiso 0.44(3) calc A 2
C16 C 0 0.6075(3) 0.25 0.0637(14) Uani 1 d . .
H16 H 0 0.6826 0.25 0.076 Uiso 1 calc A 1



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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.

The molecule is located on a C2-axis that passes through the In-Zn bond.
 The metallacycle of the BDI unit is disordered and was modelled over two
 positions. The disorder in the gamma carbon could not be adequately 
 modelled and so the ISOR restraint was applied to obtain a more 
 satisfactory and realistic displacement ellipsoid.

 The unit cell also contains poorly defined hexane solvate molecules that
 have been treated as a diffuse contribution to the overall scattering 
 without specific atom positions by SQUEEZE/PLATON

 Details as follows:

loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.250 -0.046  0.000       425        55 ' '
   2  0.250  0.023  0.500       426        55 ' '
   3  0.750  0.002  0.000       426        55 ' '
   4  0.750 -0.028  0.500       426        55 ' '
_platon_squeeze_details

;
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
In N1 2.0947(17) . ?
In N1 2.0947(17) 2 ?
In Zn 2.5486(4) . ?
Zn N2 1.908(10) . ?
Zn N2 1.908(10) 2 ?
Zn N2A 2.035(13) 2 ?
Zn N2A 2.035(13) . ?
Si O 1.6419(10) . ?
Si N1 1.7165(19) . ?
Si C13 1.866(3) . ?
Si C14 1.869(3) . ?
O Si 1.6419(10) 2 ?
N1 C1 1.431(3) . ?
C1 C6 1.409(3) . ?
C1 C2 1.412(3) . ?
C2 C3 1.394(4) . ?
C2 C7 1.517(4) . ?
C3 C4 1.382(5) . ?
C3 H3 0.95 . ?
C4 C5 1.386(4) . ?
C4 H4 0.95 . ?
C5 C6 1.389(3) . ?
C5 H5 0.95 . ?
C6 C10 1.517(3) . ?
C7 C8 1.528(5) . ?
C7 C9 1.533(5) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C12 1.529(3) . ?
C10 C11 1.532(4) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C18 C23 1.385(4) . ?
C18 C19 1.392(5) . ?
C18 N2A 1.394(13) . ?
C18 N2 1.508(11) . ?
C19 C20 1.393(4) . ?
C19 C24 1.511(5) . ?
C20 C21 1.385(5) . ?
C20 H20 0.95 . ?
C21 C22 1.371(5) . ?
C21 C25 1.517(4) . ?
C22 C23 1.392(4) . ?
C22 H22 0.95 . ?
C23 C26 1.498(5) . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
N2 C15 1.325(12) . ?
C15 C16 1.382(7) . ?
C15 C17 1.532(10) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
N2A C15A 1.354(15) . ?
C15A C16 1.481(11) . ?
C15A C17A 1.507(13) . ?
C17A H17D 0.98 . ?
C17A H17E 0.98 . ?
C17A H17F 0.98 . ?
C16 C15 1.382(7) 2 ?
C16 C15A 1.481(11) 2 ?
C16 H16 0.95 . ?

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
N1 In N1 99.31(10) . 2 ?
N1 In Zn 130.34(5) . . ?
N1 In Zn 130.34(5) 2 . ?
N2 Zn N2 98.0(6) . 2 ?
N2A Zn N2A 103.7(7) 2 . ?
N2 Zn In 131.0(3) . . ?
N2 Zn In 131.0(3) 2 . ?
N2A Zn In 128.1(4) 2 . ?
N2A Zn In 128.1(4) . . ?
O Si N1 108.88(10) . . ?
O Si C13 109.87(13) . . ?
N1 Si C13 110.02(12) . . ?
O Si C14 106.03(11) . . ?
N1 Si C14 114.67(12) . . ?
C13 Si C14 107.24(13) . . ?
Si O Si 138.50(15) 2 . ?
C1 N1 Si 118.73(15) . . ?
C1 N1 In 117.33(14) . . ?
Si N1 In 123.55(9) . . ?
C6 C1 C2 120.2(2) . . ?
C6 C1 N1 119.4(2) . . ?
C2 C1 N1 120.4(2) . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 C7 120.2(3) . . ?
C1 C2 C7 121.3(2) . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.0(2) . . ?
C5 C6 C10 120.0(2) . . ?
C1 C6 C10 120.9(2) . . ?
C2 C7 C8 110.8(3) . . ?
C2 C7 C9 112.7(3) . . ?
C8 C7 C9 110.2(3) . . ?
C2 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 114.0(2) . . ?
C6 C10 C11 110.6(2) . . ?
C12 C10 C11 109.5(2) . . ?
C6 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
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 . . ?
Si C13 H13A 109.5 . . ?
Si C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si C14 H14A 109.5 . . ?
Si C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C23 C18 C19 120.8(2) . . ?
C23 C18 N2A 130.5(8) . . ?
C19 C18 N2A 108.7(8) . . ?
C23 C18 N2 111.9(7) . . ?
C19 C18 N2 127.3(6) . . ?
C18 C19 C20 118.6(3) . . ?
C18 C19 C24 121.4(3) . . ?
C20 C19 C24 120.1(3) . . ?
C21 C20 C19 121.7(3) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C20 118.2(3) . . ?
C22 C21 C25 120.9(3) . . ?
C20 C21 C25 121.0(3) . . ?
C21 C22 C23 122.2(3) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C18 C23 C22 118.6(3) . . ?
C18 C23 C26 121.1(3) . . ?
C22 C23 C26 120.3(3) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C15 N2 C18 115.4(7) . . ?
C15 N2 Zn 122.5(7) . . ?
C18 N2 Zn 121.2(6) . . ?
N2 C15 C16 123.8(7) . . ?
N2 C15 C17 120.0(7) . . ?
C16 C15 C17 114.9(6) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15A N2A C18 119.6(10) . . ?
C15A N2A Zn 117.8(8) . . ?
C18 N2A Zn 119.7(8) . . ?
N2A C15A C16 122.3(8) . . ?
N2A C15A C17A 117.7(9) . . ?
C16 C15A C17A 117.8(7) . . ?
C15A C17A H17D 109.5 . . ?
C15A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C15A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C15 C16 C15 128.8(6) 2 . ?
C15A C16 C15A 134.4(8) 2 . ?
C15 C16 H16 115.6 2 . ?
C15 C16 H16 115.6 . . ?


####################################################################### 
# 
# 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_Compound-6
_database_code_depnum_ccdc_archive 'CCDC 1923136'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2019-10-17 deposited with the CCDC.	2019-10-21 downloaded from the CCDC.
;

_audit_creation_date             2019-10-17T13:11:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C63 H85 In N8 O Si2 Zn'
_chemical_formula_sum            'C63 H85 In N8 O Si2 Zn'
_chemical_formula_weight         1206.75
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_Int_Tables_number      9
loop_
_symmetry_equiv_pos_as_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                   20.7935(2)
_cell_length_b                   15.08451(15)
_cell_length_c                   20.4019(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.2676(11)
_cell_angle_gamma                90
_cell_volume                     6296.75(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    119.97(10)
_cell_measurement_reflns_used    15820
_cell_measurement_theta_min      4.4
_cell_measurement_theta_max      72.031
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.125
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2536.0
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -8 -8 0.0728
3 8 -8 0.0439
-5 -9 1 0.0699
-9 -7 6 0.0783
-2 -7 9 0.0965
3 3 -13 0.0463
1 8 -8 0.0559
7 -7 5 0.1105
1 -7 -9 0.0678
-2 -5 -10 0.0842
-8 7 -3 0.1386
0 -8 -7 0.0678
-5 -8 -5 0.0933
-13 -2 3 0.1502
13 3 -2 0.0799
7 7 4 0.0996
-8 -5 10 0.0837
7 -2 -12 0.0658
1 10 3 0.0911
-9 6 8 0.0867
6 7 -7 0.0499
8 5 -10 0.0399
4 4 -12 0.0369
-7 -6 9 0.0837
-2 -10 0 0.0749
-6 8 5 0.095
5 5 9 0.1365
-1 7 10 0.1198
11 -2 5 0.1178
11 -4 3 0.1196
0 -9 4 0.0757


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.103
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      119.97(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0266912
_diffrn_orient_matrix_ub_12      0.0511648
_diffrn_orient_matrix_ub_13      -0.0644305
_diffrn_orient_matrix_ub_21      0.0700364
_diffrn_orient_matrix_ub_22      0.0280462
_diffrn_orient_matrix_ub_23      -0.00566
_diffrn_orient_matrix_ub_31      0.0071219
_diffrn_orient_matrix_ub_32      -0.0838071
_diffrn_orient_matrix_ub_33      -0.0413234
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_number            20779
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.6404
_diffrn_reflns_theta_max         72.2126
_diffrn_reflns_theta_full        66.9682
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.8378
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.868
_diffrn_reflns_point_group_measured_fraction_max 0.846
_reflns_number_total             10513
_reflns_number_gt                10368
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+2.3117P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10513
_refine_ls_number_parameters     705
_refine_ls_number_restraints     2
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0641
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 4198 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(3)
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.044

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
In In 0.26997(2) 0.75768(2) 0.11891(2) 0.02538(6) Uani 1 d . .
Zn Zn 0.16721(2) 0.47729(3) 0.04570(2) 0.03003(11) Uani 1 d . .
Si1 Si 0.29440(5) 0.96345(6) 0.12989(6) 0.0371(2) Uani 1 d . .
Si2 Si 0.38715(5) 0.84222(7) 0.22352(5) 0.0336(2) Uani 1 d . .
O O 0.36157(13) 0.90770(17) 0.15929(14) 0.0365(5) Uani 1 d . .
N1 N 0.24091(15) 0.88628(19) 0.08939(16) 0.0318(6) Uani 1 d . .
N2 N 0.32970(15) 0.76003(19) 0.21341(15) 0.0293(6) Uani 1 d . .
N3 N 0.30588(14) 0.66273(18) 0.05367(14) 0.0280(6) Uani 1 d . .
N4 N 0.27074(14) 0.58795(19) 0.04174(15) 0.0297(6) Uani 1 d . .
N5 N 0.22049(15) 0.58177(19) 0.06957(15) 0.0291(6) Uani 1 d . .
N6 N 0.20175(15) 0.65025(19) 0.10619(15) 0.0304(6) Uani 1 d . .
N7 N 0.18604(15) 0.35360(19) 0.05551(16) 0.0318(6) Uani 1 d . .
N8 N 0.09251(16) 0.4783(2) -0.02450(16) 0.0350(7) Uani 1 d . .
C1 C 0.1924(2) 0.9104(2) 0.0332(2) 0.0379(8) Uani 1 d . .
C2 C 0.1308(2) 0.9422(3) 0.0418(3) 0.0488(11) Uani 1 d . .
C3 C 0.0869(3) 0.9739(3) -0.0136(4) 0.0682(18) Uani 1 d . .
H3 H 0.0455 0.9957 -0.0075 0.082 Uiso 1 calc . .
C4 C 0.1020(3) 0.9742(4) -0.0759(3) 0.0705(17) Uani 1 d . .
H4 H 0.0719 0.9974 -0.1124 0.085 Uiso 1 calc . .
C5 C 0.1614(3) 0.9406(3) -0.0856(3) 0.0589(13) Uani 1 d . .
H5 H 0.1713 0.9392 -0.1293 0.071 Uiso 1 calc . .
C6 C 0.2070(2) 0.9086(3) -0.0324(2) 0.0437(9) Uani 1 d . .
C7 C 0.1089(2) 0.9430(3) 0.1089(3) 0.0630(14) Uani 1 d . .
H7 H 0.1423 0.9107 0.1416 0.076 Uiso 1 calc . .
C8 C 0.0426(3) 0.8971(4) 0.1063(5) 0.094(3) Uani 1 d . .
H8A H 0.0079 0.9346 0.0819 0.141 Uiso 1 calc . .
H8B H 0.0348 0.8875 0.1517 0.141 Uiso 1 calc . .
H8C H 0.0428 0.8399 0.0835 0.141 Uiso 1 calc . .
C9 C 0.1026(3) 1.0384(4) 0.1348(4) 0.0731(16) Uani 1 d . .
H9A H 0.143 1.0711 0.1335 0.11 Uiso 1 calc . .
H9B H 0.0946 1.0361 0.1807 0.11 Uiso 1 calc . .
H9C H 0.0659 1.0684 0.1065 0.11 Uiso 1 calc . .
C10 C 0.2696(3) 0.8680(3) -0.0477(2) 0.0493(10) Uani 1 d . .
H10 H 0.2993 0.8556 -0.0045 0.059 Uiso 1 calc . .
C11 C 0.2526(4) 0.7792(3) -0.0838(2) 0.0693(17) Uani 1 d . .
H11A H 0.2242 0.79 -0.1268 0.104 Uiso 1 calc . .
H11B H 0.2299 0.7409 -0.0564 0.104 Uiso 1 calc . .
H11C H 0.2929 0.7501 -0.091 0.104 Uiso 1 calc . .
C12 C 0.3062(3) 0.9275(4) -0.0897(3) 0.0701(15) Uani 1 d . .
H12A H 0.2794 0.9361 -0.1339 0.105 Uiso 1 calc . .
H12B H 0.3476 0.8994 -0.0944 0.105 Uiso 1 calc . .
H12C H 0.3149 0.9851 -0.0677 0.105 Uiso 1 calc . .
C13 C 0.2676(3) 1.0192(3) 0.2025(3) 0.0622(14) Uani 1 d . .
H13A H 0.249 0.9751 0.229 0.093 Uiso 1 calc . .
H13B H 0.2346 1.0642 0.1863 0.093 Uiso 1 calc . .
H13C H 0.3054 1.0476 0.2303 0.093 Uiso 1 calc . .
C14 C 0.3135(3) 1.0496(3) 0.0712(3) 0.0640(15) Uani 1 d . .
H14A H 0.3367 1.0988 0.0964 0.096 Uiso 1 calc . .
H14B H 0.2728 1.0716 0.0444 0.096 Uiso 1 calc . .
H14C H 0.3411 1.024 0.0418 0.096 Uiso 1 calc . .
C15 C 0.3941(3) 0.9039(3) 0.3040(2) 0.0540(12) Uani 1 d . .
H15A H 0.4244 0.9538 0.3041 0.081 Uiso 1 calc . .
H15B H 0.4107 0.864 0.3411 0.081 Uiso 1 calc . .
H15C H 0.351 0.9263 0.309 0.081 Uiso 1 calc . .
C16 C 0.4723(2) 0.8112(3) 0.2153(2) 0.0474(10) Uani 1 d . .
H16A H 0.4711 0.7731 0.1762 0.071 Uiso 1 calc . .
H16B H 0.4931 0.7793 0.2553 0.071 Uiso 1 calc . .
H16C H 0.4974 0.865 0.2101 0.071 Uiso 1 calc . .
C17 C 0.31838(19) 0.6906(2) 0.25798(17) 0.0334(7) Uani 1 d . .
C18 C 0.2729(2) 0.7030(3) 0.30061(18) 0.0383(8) Uani 1 d . .
C19 C 0.2572(2) 0.6320(3) 0.3390(2) 0.0496(10) Uani 1 d . .
H19 H 0.2257 0.6402 0.3669 0.06 Uiso 1 calc . .
C20 C 0.2866(3) 0.5502(3) 0.3369(3) 0.0558(12) Uani 1 d . .
H20 H 0.2753 0.5022 0.3628 0.067 Uiso 1 calc . .
C21 C 0.3326(2) 0.5392(3) 0.2968(3) 0.0515(11) Uani 1 d . .
H21 H 0.3534 0.4832 0.2961 0.062 Uiso 1 calc . .
C22 C 0.3498(2) 0.6074(3) 0.2572(2) 0.0391(9) Uani 1 d . .
C23 C 0.2404(2) 0.7916(3) 0.3068(2) 0.0451(9) Uani 1 d . .
H23 H 0.2593 0.8353 0.2787 0.054 Uiso 1 calc . .
C24 C 0.1663(3) 0.7880(4) 0.2818(3) 0.0662(14) Uani 1 d . .
H24A H 0.1576 0.7717 0.2346 0.099 Uiso 1 calc . .
H24B H 0.1472 0.8463 0.2874 0.099 Uiso 1 calc . .
H24C H 0.1467 0.7438 0.3075 0.099 Uiso 1 calc . .
C25 C 0.2550(4) 0.8243(4) 0.3790(3) 0.0702(16) Uani 1 d . .
H25A H 0.237 0.7823 0.4076 0.105 Uiso 1 calc . .
H25B H 0.2349 0.8826 0.3819 0.105 Uiso 1 calc . .
H25C H 0.3024 0.829 0.3937 0.105 Uiso 1 calc . .
C26 C 0.4021(2) 0.5912(3) 0.2154(2) 0.0430(9) Uani 1 d . .
H26 H 0.4041 0.6441 0.1864 0.052 Uiso 1 calc . .
C27 C 0.3880(3) 0.5095(3) 0.1707(3) 0.0593(14) Uani 1 d . .
H27A H 0.3941 0.4558 0.1981 0.089 Uiso 1 calc . .
H27B H 0.4181 0.5084 0.1388 0.089 Uiso 1 calc . .
H27C H 0.3429 0.512 0.1465 0.089 Uiso 1 calc . .
C28 C 0.4689(2) 0.5802(4) 0.2606(3) 0.0584(13) Uani 1 d . .
H28A H 0.4766 0.63 0.2919 0.088 Uiso 1 calc . .
H28B H 0.5032 0.5791 0.2334 0.088 Uiso 1 calc . .
H28C H 0.4697 0.5245 0.2855 0.088 Uiso 1 calc . .
C29 C 0.36173(17) 0.6632(2) 0.02403(17) 0.0292(7) Uani 1 d . .
C30 C 0.40559(19) 0.7335(2) 0.0379(2) 0.0343(7) Uani 1 d . .
H30 H 0.3975 0.7794 0.0673 0.041 Uiso 1 calc . .
C31 C 0.4609(2) 0.7365(3) 0.0089(2) 0.0416(9) Uani 1 d . .
H31 H 0.4908 0.7843 0.0191 0.05 Uiso 1 calc . .
C32 C 0.4735(2) 0.6708(3) -0.0347(2) 0.0438(9) Uani 1 d . .
H32 H 0.5113 0.6736 -0.0548 0.053 Uiso 1 calc . .
C33 C 0.42965(19) 0.6009(3) -0.0484(2) 0.0383(8) Uani 1 d . .
H33 H 0.4378 0.5553 -0.078 0.046 Uiso 1 calc . .
C34 C 0.37453(18) 0.5966(2) -0.01967(18) 0.0337(7) Uani 1 d . .
H34 H 0.3451 0.5483 -0.0296 0.04 Uiso 1 calc . .
C35 C 0.1508(2) 0.6245(3) 0.13894(18) 0.0346(7) Uani 1 d . .
C36 C 0.0928(2) 0.6740(4) 0.1282(3) 0.0580(12) Uani 1 d . .
H36 H 0.0883 0.723 0.0985 0.07 Uiso 1 calc . .
C37 C 0.0419(3) 0.6516(4) 0.1607(4) 0.0725(16) Uani 1 d . .
H37 H 0.0034 0.6868 0.1543 0.087 Uiso 1 calc . .
C38 C 0.0466(3) 0.5795(4) 0.2017(3) 0.0618(14) Uani 1 d . .
H38 H 0.0114 0.5646 0.2236 0.074 Uiso 1 calc . .
C39 C 0.1021(3) 0.5285(4) 0.2113(3) 0.0633(14) Uani 1 d . .
H39 H 0.1047 0.478 0.2395 0.076 Uiso 1 calc . .
C40 C 0.1551(2) 0.5501(3) 0.1802(2) 0.0456(9) Uani 1 d . .
H40 H 0.1934 0.5145 0.187 0.055 Uiso 1 calc . .
C41 C 0.15438(19) 0.2979(3) 0.0103(2) 0.0360(8) Uani 1 d . .
C42 C 0.10632(19) 0.3227(3) -0.0437(2) 0.0382(8) Uani 1 d . .
H42 H 0.0924 0.2769 -0.075 0.046 Uiso 1 calc . .
C43 C 0.07558(19) 0.4051(3) -0.05873(19) 0.0375(8) Uani 1 d . .
C44 C 0.1706(2) 0.2008(3) 0.0170(3) 0.0477(10) Uani 1 d . .
H44A H 0.2182 0.1933 0.0257 0.072 Uiso 1 calc . .
H44B H 0.1519 0.1701 -0.0243 0.072 Uiso 1 calc . .
H44C H 0.1524 0.1759 0.0541 0.072 Uiso 1 calc . .
C45 C 0.0192(2) 0.4074(3) -0.1166(2) 0.0507(11) Uani 1 d . .
H45A H -0.0215 0.4191 -0.1001 0.076 Uiso 1 calc . .
H45B H 0.0159 0.3501 -0.1397 0.076 Uiso 1 calc . .
H45C H 0.0265 0.4543 -0.1476 0.076 Uiso 1 calc . .
C46 C 0.2337(2) 0.3205(2) 0.1096(2) 0.0341(8) Uani 1 d . .
C47 C 0.2150(2) 0.2943(3) 0.1691(2) 0.0439(9) Uani 1 d . .
C48 C 0.2634(3) 0.2669(3) 0.2213(3) 0.0573(13) Uani 1 d . .
H48 H 0.2513 0.2498 0.2623 0.069 Uiso 1 calc . .
C49 C 0.3288(3) 0.2639(3) 0.2155(3) 0.0560(13) Uani 1 d . .
C50 C 0.3457(2) 0.2893(3) 0.1561(3) 0.0477(10) Uani 1 d . .
H50 H 0.3903 0.2866 0.1514 0.057 Uiso 1 calc . .
C51 C 0.2996(2) 0.3189(3) 0.1024(2) 0.0373(8) Uani 1 d . .
C52 C 0.1437(3) 0.2934(3) 0.1755(3) 0.0599(13) Uani 1 d . .
H52A H 0.1237 0.3505 0.1606 0.09 Uiso 1 calc . .
H52B H 0.14 0.2835 0.2222 0.09 Uiso 1 calc . .
H52C H 0.1211 0.2457 0.148 0.09 Uiso 1 calc . .
C53 C 0.3810(4) 0.2333(4) 0.2727(4) 0.083(2) Uani 1 d . .
H53A H 0.3602 0.2139 0.3098 0.124 Uiso 1 calc . .
H53B H 0.4109 0.2824 0.2874 0.124 Uiso 1 calc . .
H53C H 0.4054 0.1838 0.258 0.124 Uiso 1 calc . .
C54 C 0.3203(2) 0.3487(3) 0.0394(2) 0.0457(9) Uani 1 d . .
H54A H 0.3681 0.3465 0.0449 0.069 Uiso 1 calc . .
H54B H 0.3053 0.4095 0.0293 0.069 Uiso 1 calc . .
H54C H 0.3011 0.3094 0.0028 0.069 Uiso 1 calc . .
C55 C 0.05528(19) 0.5588(3) -0.03873(19) 0.0358(8) Uani 1 d . .
C56 C 0.0018(2) 0.5732(3) -0.0073(2) 0.0419(8) Uani 1 d . .
C57 C -0.0309(2) 0.6545(3) -0.0179(2) 0.0448(9) Uani 1 d . .
H57 H -0.0678 0.6648 0.0025 0.054 Uiso 1 calc . .
C58 C -0.0109(2) 0.7204(3) -0.0572(2) 0.0441(9) Uani 1 d . .
C59 C 0.0429(2) 0.7040(3) -0.0872(2) 0.0412(8) Uani 1 d . .
H59 H 0.0573 0.7488 -0.1139 0.049 Uiso 1 calc . .
C60 C 0.0762(2) 0.6236(3) -0.0792(2) 0.0394(8) Uani 1 d . .
C61 C -0.0196(2) 0.5031(3) 0.0368(2) 0.0521(11) Uani 1 d . .
H61A H -0.0425 0.4558 0.0092 0.078 Uiso 1 calc . .
H61B H -0.0489 0.5295 0.0641 0.078 Uiso 1 calc . .
H61C H 0.0189 0.4785 0.066 0.078 Uiso 1 calc . .
C62 C -0.0478(3) 0.8070(3) -0.0689(2) 0.0543(11) Uani 1 d . .
H62A H -0.0888 0.7975 -0.1002 0.081 Uiso 1 calc . .
H62B H -0.021 0.8505 -0.0876 0.081 Uiso 1 calc . .
H62C H -0.0574 0.8292 -0.0266 0.081 Uiso 1 calc . .
C63 C 0.1332(2) 0.6045(3) -0.1137(2) 0.0497(10) Uani 1 d . .
H63A H 0.138 0.653 -0.1445 0.075 Uiso 1 calc . .
H63B H 0.1253 0.5489 -0.1387 0.075 Uiso 1 calc . .
H63C H 0.1733 0.5992 -0.0804 0.075 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
In N1 2.088(3) . ?
In N2 2.099(3) . ?
In N6 2.139(3) . ?
In N3 2.176(3) . ?
Zn N7 1.910(3) . ?
Zn N8 1.916(3) . ?
Zn N5 1.938(3) . ?
Si1 O 1.649(3) . ?
Si1 N1 1.717(3) . ?
Si1 C14 1.858(5) . ?
Si1 C13 1.872(5) . ?
Si2 O 1.652(3) . ?
Si2 N2 1.708(3) . ?
Si2 C16 1.868(5) . ?
Si2 C15 1.871(5) . ?
N1 C1 1.431(5) . ?
N2 C17 1.434(5) . ?
N3 N4 1.343(4) . ?
N3 C29 1.402(5) . ?
N4 N5 1.278(4) . ?
N5 N6 1.371(4) . ?
N6 C35 1.405(5) . ?
N7 C41 1.332(5) . ?
N7 C46 1.435(5) . ?
N8 C43 1.321(5) . ?
N8 C55 1.441(5) . ?
C1 C2 1.409(6) . ?
C1 C6 1.425(7) . ?
C2 C3 1.403(7) . ?
C2 C7 1.516(8) . ?
C3 C4 1.363(11) . ?
C3 H3 0.95 . ?
C4 C5 1.381(10) . ?
C4 H4 0.95 . ?
C5 C6 1.394(6) . ?
C5 H5 0.95 . ?
C6 C10 1.520(7) . ?
C7 C8 1.535(8) . ?
C7 C9 1.547(8) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C12 1.534(7) . ?
C10 C11 1.538(7) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C18 1.407(6) . ?
C17 C22 1.415(5) . ?
C18 C19 1.398(6) . ?
C18 C23 1.513(6) . ?
C19 C20 1.382(7) . ?
C19 H19 0.95 . ?
C20 C21 1.374(8) . ?
C20 H20 0.95 . ?
C21 C22 1.394(6) . ?
C21 H21 0.95 . ?
C22 C26 1.517(7) . ?
C23 C25 1.532(6) . ?
C23 C24 1.534(7) . ?
C23 H23 1 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C27 1.529(5) . ?
C26 C28 1.534(6) . ?
C26 H26 1 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C30 1.395(5) . ?
C29 C34 1.399(5) . ?
C30 C31 1.386(6) . ?
C30 H30 0.95 . ?
C31 C32 1.387(6) . ?
C31 H31 0.95 . ?
C32 C33 1.391(6) . ?
C32 H32 0.95 . ?
C33 C34 1.379(5) . ?
C33 H33 0.95 . ?
C34 H34 0.95 . ?
C35 C40 1.396(6) . ?
C35 C36 1.402(6) . ?
C36 C37 1.387(8) . ?
C36 H36 0.95 . ?
C37 C38 1.365(9) . ?
C37 H37 0.95 . ?
C38 C39 1.371(9) . ?
C38 H38 0.95 . ?
C39 C40 1.405(7) . ?
C39 H39 0.95 . ?
C40 H40 0.95 . ?
C41 C42 1.400(6) . ?
C41 C44 1.503(6) . ?
C42 C43 1.405(6) . ?
C42 H42 0.95 . ?
C43 C45 1.509(5) . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 C47 1.396(6) . ?
C46 C51 1.404(5) . ?
C47 C48 1.392(7) . ?
C47 C52 1.512(7) . ?
C48 C49 1.387(9) . ?
C48 H48 0.95 . ?
C49 C50 1.376(8) . ?
C49 C53 1.516(7) . ?
C50 C51 1.393(6) . ?
C50 H50 0.95 . ?
C51 C54 1.495(6) . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C55 C56 1.396(6) . ?
C55 C60 1.398(6) . ?
C56 C57 1.399(6) . ?
C56 C61 1.506(6) . ?
C57 C58 1.387(6) . ?
C57 H57 0.95 . ?
C58 C59 1.390(7) . ?
C58 C62 1.511(6) . ?
C59 C60 1.391(6) . ?
C59 H59 0.95 . ?
C60 C63 1.511(6) . ?
C61 H61A 0.98 . ?
C61 H61B 0.98 . ?
C61 H61C 0.98 . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?

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
N1 In N2 110.04(11) . . ?
N1 In N6 121.15(12) . . ?
N2 In N6 113.28(12) . . ?
N1 In N3 123.24(12) . . ?
N2 In N3 111.19(11) . . ?
N6 In N3 73.71(11) . . ?
N7 Zn N8 102.11(14) . . ?
N7 Zn N5 132.14(13) . . ?
N8 Zn N5 122.16(13) . . ?
O Si1 N1 105.27(14) . . ?
O Si1 C14 109.1(2) . . ?
N1 Si1 C14 111.0(2) . . ?
O Si1 C13 107.1(2) . . ?
N1 Si1 C13 115.3(2) . . ?
C14 Si1 C13 108.9(3) . . ?
O Si2 N2 102.64(14) . . ?
O Si2 C16 104.77(19) . . ?
N2 Si2 C16 117.46(18) . . ?
O Si2 C15 111.3(2) . . ?
N2 Si2 C15 114.2(2) . . ?
C16 Si2 C15 106.1(2) . . ?
Si1 O Si2 136.5(2) . . ?
C1 N1 Si1 121.1(2) . . ?
C1 N1 In 126.4(2) . . ?
Si1 N1 In 111.20(15) . . ?
C17 N2 Si2 130.1(2) . . ?
C17 N2 In 115.6(2) . . ?
Si2 N2 In 114.18(17) . . ?
N4 N3 C29 113.1(3) . . ?
N4 N3 In 115.4(2) . . ?
C29 N3 In 131.5(2) . . ?
N5 N4 N3 116.2(3) . . ?
N4 N5 N6 121.4(3) . . ?
N4 N5 Zn 115.1(2) . . ?
N6 N5 Zn 123.0(2) . . ?
N5 N6 C35 111.3(3) . . ?
N5 N6 In 113.0(2) . . ?
C35 N6 In 133.8(2) . . ?
C41 N7 C46 120.1(3) . . ?
C41 N7 Zn 118.5(3) . . ?
C46 N7 Zn 121.4(2) . . ?
C43 N8 C55 121.0(3) . . ?
C43 N8 Zn 119.5(3) . . ?
C55 N8 Zn 119.5(2) . . ?
C2 C1 C6 118.3(4) . . ?
C2 C1 N1 120.9(4) . . ?
C6 C1 N1 120.6(4) . . ?
C3 C2 C1 119.4(5) . . ?
C3 C2 C7 117.9(5) . . ?
C1 C2 C7 122.7(4) . . ?
C4 C3 C2 121.9(6) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.5(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 121.2(6) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.7(5) . . ?
C5 C6 C10 117.9(5) . . ?
C1 C6 C10 122.3(4) . . ?
C2 C7 C8 112.2(6) . . ?
C2 C7 C9 111.9(4) . . ?
C8 C7 C9 107.4(5) . . ?
C2 C7 H7 108.4 . . ?
C8 C7 H7 108.4 . . ?
C9 C7 H7 108.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 114.0(4) . . ?
C6 C10 C11 108.6(5) . . ?
C12 C10 C11 109.7(5) . . ?
C6 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
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 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 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 . . ?
C18 C17 C22 119.1(4) . . ?
C18 C17 N2 120.0(3) . . ?
C22 C17 N2 120.8(4) . . ?
C19 C18 C17 119.6(4) . . ?
C19 C18 C23 118.5(4) . . ?
C17 C18 C23 121.9(4) . . ?
C20 C19 C18 121.2(5) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C21 C20 C19 119.0(4) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 122.2(4) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C17 118.8(4) . . ?
C21 C22 C26 119.3(4) . . ?
C17 C22 C26 121.9(4) . . ?
C18 C23 C25 110.5(4) . . ?
C18 C23 C24 112.3(4) . . ?
C25 C23 C24 110.3(5) . . ?
C18 C23 H23 107.9 . . ?
C25 C23 H23 107.9 . . ?
C24 C23 H23 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C27 112.7(4) . . ?
C22 C26 C28 110.0(4) . . ?
C27 C26 C28 109.2(4) . . ?
C22 C26 H26 108.3 . . ?
C27 C26 H26 108.3 . . ?
C28 C26 H26 108.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 118.9(3) . . ?
C30 C29 N3 118.5(3) . . ?
C34 C29 N3 122.5(3) . . ?
C31 C30 C29 120.0(4) . . ?
C31 C30 H30 120 . . ?
C29 C30 H30 120 . . ?
C30 C31 C32 121.1(4) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C33 118.6(4) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
C34 C33 C32 121.0(4) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C29 120.3(3) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
C40 C35 C36 118.9(4) . . ?
C40 C35 N6 122.4(4) . . ?
C36 C35 N6 118.6(4) . . ?
C37 C36 C35 120.3(5) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C36 120.6(6) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 120.1(5) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C40 120.8(5) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C35 C40 C39 119.2(5) . . ?
C35 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
N7 C41 C42 124.9(4) . . ?
N7 C41 C44 118.4(4) . . ?
C42 C41 C44 116.8(4) . . ?
C41 C42 C43 129.9(4) . . ?
C41 C42 H42 115.1 . . ?
C43 C42 H42 115.1 . . ?
N8 C43 C42 123.8(4) . . ?
N8 C43 C45 119.4(4) . . ?
C42 C43 C45 116.8(4) . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 121.0(4) . . ?
C47 C46 N7 120.4(4) . . ?
C51 C46 N7 118.6(4) . . ?
C48 C47 C46 118.3(5) . . ?
C48 C47 C52 121.2(4) . . ?
C46 C47 C52 120.5(4) . . ?
C49 C48 C47 122.1(5) . . ?
C49 C48 H48 119 . . ?
C47 C48 H48 119 . . ?
C50 C49 C48 118.2(4) . . ?
C50 C49 C53 120.3(6) . . ?
C48 C49 C53 121.4(6) . . ?
C49 C50 C51 122.4(5) . . ?
C49 C50 H50 118.8 . . ?
C51 C50 H50 118.8 . . ?
C50 C51 C46 118.0(4) . . ?
C50 C51 C54 120.6(4) . . ?
C46 C51 C54 121.4(4) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C60 121.3(4) . . ?
C56 C55 N8 118.8(4) . . ?
C60 C55 N8 119.7(4) . . ?
C55 C56 C57 118.1(4) . . ?
C55 C56 C61 120.6(4) . . ?
C57 C56 C61 121.3(4) . . ?
C58 C57 C56 122.1(4) . . ?
C58 C57 H57 119 . . ?
C56 C57 H57 119 . . ?
C57 C58 C59 118.2(4) . . ?
C57 C58 C62 121.1(4) . . ?
C59 C58 C62 120.7(4) . . ?
C58 C59 C60 121.8(4) . . ?
C58 C59 H59 119.1 . . ?
C60 C59 H59 119.1 . . ?
C59 C60 C55 118.5(4) . . ?
C59 C60 C63 121.8(4) . . ?
C55 C60 C63 119.6(4) . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?


####################################################################### 
# 
# 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_Compound-A'
_database_code_depnum_ccdc_archive 'CCDC 1897686'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2019-10-17 deposited with the CCDC.	2019-10-21 downloaded from the CCDC.
;

_audit_creation_date             2019-10-17T15:11:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C56 H92 In2 N4 O2 Si4'
_chemical_formula_sum            'C56 H92 In2 N4 O2 Si4'
_chemical_formula_weight         1195.33

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   15.6869(2)
_cell_length_b                   12.03733(15)
_cell_length_c                   16.2305(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.6751(14)
_cell_angle_gamma                90
_cell_volume                     2977.89(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    120.01(10)
_cell_measurement_reflns_used    14310
_cell_measurement_theta_min      4.621
_cell_measurement_theta_max      73.549
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.079
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1252.0
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 0 -10 0.119
-10 1 2 0.0704
10 -2 -1 0.0798
10 0 1 0.0385
8 4 -4 0.0743
8 1 -8 0.0855
3 6 -6 0.0802
-3 -6 -5 0.1636
-6 3 -6 0.063
6 -3 6 0.0825
-8 -2 -3 0.0864
0 6 -7 0.0791
-9 0 -1 0.0337
-2 7 4 0.1677
3 -7 -3 0.1888
-6 0 -7 0.0774
-5 -7 4 0.0968
-4 -1 10 0.1347
-1 4 9 0.1452


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    7.264
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.291
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      120.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.036741
_diffrn_orient_matrix_ub_12      -0.0345803
_diffrn_orient_matrix_ub_13      0.0762605
_diffrn_orient_matrix_ub_21      -0.0894528
_diffrn_orient_matrix_ub_22      0.0509998
_diffrn_orient_matrix_ub_23      -0.0431864
_diffrn_orient_matrix_ub_31      -0.0292721
_diffrn_orient_matrix_ub_32      -0.1121774
_diffrn_orient_matrix_ub_33      -0.0431717
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_number            19907
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.5243
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_full        68.1328
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9997
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_number_total             5458
_reflns_number_gt                5300
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0268P)²+1.5527P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5458
_refine_ls_number_parameters     340
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0562
_refine_ls_wR_factor_gt          0.0558
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.071

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
In In 1.08360(2) 0.50912(2) -0.01231(2) 0.01076(5) Uani 1 d . .
Si1 Si 1.10073(3) 0.26302(4) -0.08320(4) 0.02040(12) Uani 1 d . .
Si2 Si 0.92106(3) 0.22897(4) -0.03226(3) 0.01124(10) Uani 1 d . .
O O 1.01233(8) 0.27933(11) -0.04913(9) 0.0196(3) Uani 1 d . .
N1 N 1.14988(9) 0.39198(12) -0.06782(10) 0.0141(3) Uani 1 d . .
N2 N 0.85316(9) 0.33999(12) -0.02970(9) 0.0114(3) Uani 1 d . .
C1 C 1.21543(11) 0.41741(15) -0.11357(12) 0.0145(3) Uani 1 d . .
C2 C 1.19165(12) 0.47087(16) -0.19331(12) 0.0170(4) Uani 1 d . .
C3 C 1.25532(15) 0.48958(16) -0.23847(14) 0.0225(4) Uani 1 d . .
H3 H 1.2394 0.526 -0.2918 0.027 Uiso 1 calc . .
C4 C 1.34169(13) 0.45619(18) -0.20736(14) 0.0248(4) Uani 1 d . .
H4 H 1.3842 0.4685 -0.2395 0.03 Uiso 1 calc . .
C5 C 1.36499(12) 0.40508(17) -0.12951(14) 0.0234(4) Uani 1 d . .
H5 H 1.4242 0.3828 -0.1081 0.028 Uiso 1 calc . .
C6 C 1.30389(12) 0.38495(15) -0.08103(12) 0.0172(4) Uani 1 d . .
C7 C 1.09893(14) 0.51424(17) -0.22972(13) 0.0206(4) Uani 1 d . .
H7 H 1.0589 0.4758 -0.1993 0.025 Uiso 1 calc . .
C8 C 1.09475(16) 0.63828(19) -0.21242(15) 0.0337(5) Uani 1 d . .
H8A H 1.1151 0.652 -0.1514 0.051 Uiso 1 calc . .
H8B H 1.0341 0.6642 -0.232 0.051 Uiso 1 calc . .
H8C H 1.1324 0.6784 -0.2427 0.051 Uiso 1 calc . .
C9 C 1.06458(16) 0.49165(19) -0.32485(14) 0.0286(5) Uani 1 d . .
H9A H 1.0984 0.5355 -0.3569 0.043 Uiso 1 calc . .
H9B H 1.0025 0.5126 -0.3423 0.043 Uiso 1 calc . .
H9C H 1.0709 0.4125 -0.3361 0.043 Uiso 1 calc . .
C10 C 1.33586(12) 0.33106(16) 0.00565(12) 0.0202(4) Uani 1 d . .
H10 H 1.2833 0.3132 0.028 0.024 Uiso 1 calc . .
C11 C 1.39320(15) 0.4120(2) 0.06748(15) 0.0333(5) Uani 1 d . .
H11A H 1.4448 0.432 0.0464 0.05 Uiso 1 calc . .
H11B H 1.4122 0.3768 0.1232 0.05 Uiso 1 calc . .
H11C H 1.3594 0.4792 0.0724 0.05 Uiso 1 calc . .
C12 C 1.38570(13) 0.22240(17) 0.00129(15) 0.0275(5) Uani 1 d . .
H12A H 1.3502 0.1737 -0.0418 0.041 Uiso 1 calc . .
H12B H 1.3974 0.1853 0.0566 0.041 Uiso 1 calc . .
H12C H 1.4414 0.2388 -0.0136 0.041 Uiso 1 calc . .
C15 C 0.87194(13) 0.13182(17) -0.11877(14) 0.0261(4) Uani 1 d . .
H15A H 0.8606 0.1711 -0.1732 0.039 Uiso 1 calc . .
H15B H 0.8167 0.1027 -0.1094 0.039 Uiso 1 calc . .
H15C H 0.9126 0.0702 -0.1196 0.039 Uiso 1 calc . .
C16 C 0.95502(14) 0.15308(18) 0.07013(13) 0.0272(5) Uani 1 d . .
H16A H 0.9923 0.09 0.0634 0.041 Uiso 1 calc . .
H16B H 0.9028 0.1259 0.0871 0.041 Uiso 1 calc . .
H16C H 0.9878 0.2033 0.1138 0.041 Uiso 1 calc . .
C17 C 0.76705(11) 0.34105(14) -0.08472(11) 0.0120(3) Uani 1 d . .
C18 C 0.75249(11) 0.39145(15) -0.16565(11) 0.0152(4) Uani 1 d . .
C19 C 0.66785(12) 0.39146(16) -0.21808(12) 0.0196(4) Uani 1 d . .
H19 H 0.6576 0.4266 -0.2719 0.024 Uiso 1 calc . .
C20 C 0.59878(12) 0.34138(16) -0.19313(12) 0.0201(4) Uani 1 d . .
H20 H 0.5414 0.3433 -0.2291 0.024 Uiso 1 calc . .
C21 C 0.61385(12) 0.28843(16) -0.11541(12) 0.0184(4) Uani 1 d . .
H21 H 0.5666 0.2521 -0.0992 0.022 Uiso 1 calc . .
C22 C 0.69699(11) 0.28718(15) -0.06030(11) 0.0143(3) Uani 1 d . .
C23 C 0.82684(13) 0.44556(18) -0.19658(12) 0.0214(4) Uani 1 d . .
H23 H 0.8833 0.4186 -0.1594 0.026 Uiso 1 calc . .
C24 C 0.82495(15) 0.57227(19) -0.18769(15) 0.0309(5) Uani 1 d . .
H24A H 0.7715 0.6017 -0.2254 0.046 Uiso 1 calc . .
H24B H 0.8764 0.6044 -0.2031 0.046 Uiso 1 calc . .
H24C H 0.8257 0.5917 -0.1289 0.046 Uiso 1 calc . .
C25 C 0.82658(15) 0.4130(2) -0.28790(14) 0.0325(5) Uani 1 d . .
H25A H 0.8281 0.3319 -0.2925 0.049 Uiso 1 calc . .
H25B H 0.8782 0.4448 -0.3033 0.049 Uiso 1 calc . .
H25C H 0.7732 0.4415 -0.3264 0.049 Uiso 1 calc . .
C26 C 0.71004(12) 0.22730(16) 0.02382(12) 0.0188(4) Uani 1 d . .
H26 H 0.7743 0.2283 0.0511 0.023 Uiso 1 calc . .
C27 C 0.68162(17) 0.10570(17) 0.01217(14) 0.0327(5) Uani 1 d . .
H27A H 0.6181 0.1018 -0.011 0.049 Uiso 1 calc . .
H27B H 0.6968 0.0677 0.0671 0.049 Uiso 1 calc . .
H27C H 0.7118 0.0696 -0.027 0.049 Uiso 1 calc . .
C28 C 0.66293(14) 0.28664(18) 0.08372(13) 0.0262(4) Uani 1 d . .
H28A H 0.6822 0.3643 0.0904 0.039 Uiso 1 calc . .
H28B H 0.677 0.2498 0.1391 0.039 Uiso 1 calc . .
H28C H 0.5994 0.2839 0.06 0.039 Uiso 1 calc . .
C13 C 1.0904(17) 0.2071(16) -0.1834(16) 0.047(4) Uani 0.41(3) d A 1
H13A H 1.0623 0.134 -0.1861 0.071 Uiso 0.41(3) calc A 1
H13B H 1.1487 0.199 -0.1949 0.071 Uiso 0.41(3) calc A 1
H13C H 1.0545 0.2564 -0.2257 0.071 Uiso 0.41(3) calc A 1
C14 C 1.1624(9) 0.1553(13) 0.0011(17) 0.040(4) Uani 0.41(3) d A 1
H14A H 1.1695 0.1864 0.0582 0.06 Uiso 0.41(3) calc A 1
H14B H 1.2203 0.1394 -0.0092 0.06 Uiso 0.41(3) calc A 1
H14C H 1.1283 0.0865 -0.0035 0.06 Uiso 0.41(3) calc A 1
C13A C 1.0611(9) 0.2295(10) -0.2035(6) 0.0331(19) Uani 0.59(3) d A 2
H13D H 1.0367 0.1542 -0.2106 0.05 Uiso 0.59(3) calc A 2
H13E H 1.1107 0.2345 -0.2303 0.05 Uiso 0.59(3) calc A 2
H13F H 1.0157 0.2829 -0.2301 0.05 Uiso 0.59(3) calc A 2
C14A C 1.1618(7) 0.1442(9) -0.0351(11) 0.040(2) Uani 0.59(3) d A 2
H14D H 1.1847 0.158 0.0257 0.06 Uiso 0.59(3) calc A 2
H14E H 1.2107 0.1306 -0.0617 0.06 Uiso 0.59(3) calc A 2
H14F H 1.1233 0.079 -0.0428 0.06 Uiso 0.59(3) calc A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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.

 The methyl groups of one of the SiMe2 units are disordered and were modelled
 over two positions.
;
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
In N1 2.0794(14) . ?
In N2 2.1043(14) 3_765 ?
In In 2.7537(2) 3_765 ?
Si1 O 1.6217(13) . ?
Si1 N1 1.7250(15) . ?
Si1 C13 1.731(19) . ?
Si1 C14A 1.795(11) . ?
Si1 C13A 1.946(10) . ?
Si1 C14 1.966(17) . ?
Si2 O 1.6364(13) . ?
Si2 N2 1.7156(15) . ?
Si2 C15 1.850(2) . ?
Si2 C16 1.860(2) . ?
N1 C1 1.437(2) . ?
N2 C17 1.432(2) . ?
N2 In 2.1043(14) 3_765 ?
C1 C2 1.414(3) . ?
C1 C6 1.418(2) . ?
C2 C3 1.390(3) . ?
C2 C7 1.527(3) . ?
C3 C4 1.389(3) . ?
C3 H3 0.95 . ?
C4 C5 1.375(3) . ?
C4 H4 0.95 . ?
C5 C6 1.398(3) . ?
C5 H5 0.95 . ?
C6 C10 1.522(3) . ?
C7 C8 1.524(3) . ?
C7 C9 1.535(3) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.530(3) . ?
C10 C12 1.534(3) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C22 1.411(2) . ?
C17 C18 1.416(2) . ?
C18 C19 1.397(2) . ?
C18 C23 1.521(2) . ?
C19 C20 1.382(3) . ?
C19 H19 0.95 . ?
C20 C21 1.383(3) . ?
C20 H20 0.95 . ?
C21 C22 1.396(2) . ?
C21 H21 0.95 . ?
C22 C26 1.514(2) . ?
C23 C25 1.532(3) . ?
C23 C24 1.533(3) . ?
C23 H23 1 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C27 1.529(3) . ?
C26 C28 1.530(3) . ?
C26 H26 1 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C13A H13D 0.98 . ?
C13A H13E 0.98 . ?
C13A H13F 0.98 . ?
C14A H14D 0.98 . ?
C14A H14E 0.98 . ?
C14A H14F 0.98 . ?

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
N1 In N2 118.68(6) . 3_765 ?
N1 In In 126.85(4) . 3_765 ?
N2 In In 114.46(4) 3_765 3_765 ?
O Si1 N1 103.34(7) . . ?
O Si1 C13 118.0(8) . . ?
N1 Si1 C13 115.2(6) . . ?
O Si1 C14A 111.1(5) . . ?
N1 Si1 C14A 118.7(4) . . ?
O Si1 C13A 105.7(4) . . ?
N1 Si1 C13A 111.0(3) . . ?
C14A Si1 C13A 106.4(4) . . ?
O Si1 C14 99.4(6) . . ?
N1 Si1 C14 111.3(6) . . ?
C13 Si1 C14 108.6(6) . . ?
O Si2 N2 106.76(7) . . ?
O Si2 C15 109.34(9) . . ?
N2 Si2 C15 111.18(8) . . ?
O Si2 C16 104.73(9) . . ?
N2 Si2 C16 114.16(8) . . ?
C15 Si2 C16 110.33(10) . . ?
Si1 O Si2 149.86(9) . . ?
C1 N1 Si1 117.84(12) . . ?
C1 N1 In 124.87(11) . . ?
Si1 N1 In 114.89(7) . . ?
C17 N2 Si2 119.42(11) . . ?
C17 N2 In 119.81(11) . 3_765 ?
Si2 N2 In 115.62(7) . 3_765 ?
C2 C1 C6 119.31(16) . . ?
C2 C1 N1 120.26(16) . . ?
C6 C1 N1 120.38(17) . . ?
C3 C2 C1 119.30(18) . . ?
C3 C2 C7 118.56(18) . . ?
C1 C2 C7 122.07(17) . . ?
C4 C3 C2 121.5(2) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 119.22(18) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.76(18) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 118.91(18) . . ?
C5 C6 C10 118.31(17) . . ?
C1 C6 C10 122.77(16) . . ?
C8 C7 C2 110.02(17) . . ?
C8 C7 C9 109.81(18) . . ?
C2 C7 C9 113.87(17) . . ?
C8 C7 H7 107.6 . . ?
C2 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 110.41(17) . . ?
C6 C10 C12 112.39(17) . . ?
C11 C10 C12 110.28(17) . . ?
C6 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
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 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 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 . . ?
C22 C17 C18 119.47(15) . . ?
C22 C17 N2 120.21(15) . . ?
C18 C17 N2 120.25(15) . . ?
C19 C18 C17 119.13(16) . . ?
C19 C18 C23 119.42(16) . . ?
C17 C18 C23 121.45(16) . . ?
C20 C19 C18 121.30(17) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 119.44(17) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 121.45(17) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C17 119.12(17) . . ?
C21 C22 C26 119.30(16) . . ?
C17 C22 C26 121.57(15) . . ?
C18 C23 C25 112.51(17) . . ?
C18 C23 C24 111.20(16) . . ?
C25 C23 C24 110.48(17) . . ?
C18 C23 H23 107.5 . . ?
C25 C23 H23 107.5 . . ?
C24 C23 H23 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C27 111.77(16) . . ?
C22 C26 C28 111.59(16) . . ?
C27 C26 C28 110.79(16) . . ?
C22 C26 H26 107.5 . . ?
C27 C26 H26 107.5 . . ?
C28 C26 H26 107.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C13A H13D 109.5 . . ?
Si1 C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
Si1 C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
Si1 C14A H14D 109.5 . . ?
Si1 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
Si1 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?


####################################################################### 
# 
# 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_Compound-7
_database_code_depnum_ccdc_archive 'CCDC 1923137'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2019-10-17 deposited with the CCDC.	2019-10-21 downloaded from the CCDC.
;

_audit_creation_date             2019-10-17T14:56:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C69 H97 In N10 O Si2 Zn, C7 H8'
_chemical_formula_sum            'C76 H105 In N10 O Si2 Zn'
_chemical_formula_weight         1411.06
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_Int_Tables_number      9
loop_
_symmetry_equiv_pos_as_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                   26.7677(5)
_cell_length_b                   12.29108(17)
_cell_length_c                   24.7771(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.674(2)
_cell_angle_gamma                90
_cell_volume                     7575.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    119.99(10)
_cell_measurement_reflns_used    13681
_cell_measurement_theta_min      4.024
_cell_measurement_theta_max      72.153
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            'intense orange'
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2984.0
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -8 0 0.0922
-8 0 16 0.0656
0 8 2 0.1203
5 7 -9 0.0944
-6 1 16 0.0743
16 -1 -1 0.0134
9 -7 -1 0.0619
6 0 -16 0.0693
-10 0 16 0.0653
14 5 -4 0.0701
-14 -4 5 0.0763
-6 -5 -9 0.0908
-17 0 2 0.0604
-13 -1 -5 0.0641
1 -1 -15 0.0749
-9 4 -7 0.077
-2 2 -14 0.0688
13 0 5 0.0217


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.502
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_T_max  0.957

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      119.99(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0495506
_diffrn_orient_matrix_ub_12      0.0751285
_diffrn_orient_matrix_ub_13      0.0184329
_diffrn_orient_matrix_ub_21      0.0368383
_diffrn_orient_matrix_ub_22      -0.0989414
_diffrn_orient_matrix_ub_23      0.0242187
_diffrn_orient_matrix_ub_31      0.0046344
_diffrn_orient_matrix_ub_32      -0.0169678
_diffrn_orient_matrix_ub_33      -0.0595697
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_number            22940
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.5536
_diffrn_reflns_theta_max         66.5979
_diffrn_reflns_theta_full        66.4915
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.6786
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_number_total             9157
_reflns_number_gt                8860
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0773P)²+40.7102P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9157
_refine_ls_number_parameters     802
_refine_ls_number_restraints     24
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1374
_refine_ls_wR_factor_gt          0.1358
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.312(8)
_refine_diff_density_max         1.195
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.093

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
In In 0.10215(2) 0.31211(4) 0.48840(2) 0.02639(17) Uani 1 d . .
Zn Zn -0.04250(3) 0.18865(7) 0.55380(3) 0.0081(2) Uani 1 d . .
Si1 Si 0.22114(13) 0.3038(2) 0.49204(15) 0.0365(7) Uani 1 d . .
Si2 Si 0.14093(10) 0.4724(2) 0.41079(12) 0.0342(6) Uani 1 d . .
O O 0.1900(2) 0.4172(5) 0.4650(3) 0.0372(15) Uani 1 d . .
N1 N 0.1743(3) 0.2337(5) 0.5107(4) 0.0188(16) Uani 1 d . .
N2 N 0.0874(4) 0.4059(6) 0.4175(3) 0.0254(18) Uani 1 d . .
N3 N 0.0881(3) 0.3878(5) 0.5611(3) 0.0164(15) Uani 1 d . .
N4 N 0.0505(3) 0.3494(6) 0.5754(3) 0.0219(17) Uani 1 d . .
N5 N 0.0215(3) 0.2678(6) 0.5450(4) 0.0216(17) Uani 1 d . .
N6 N 0.0357(3) 0.2313(6) 0.4987(3) 0.0196(16) Uani 1 d . .
N7 N 0.0079(3) 0.1496(6) 0.4682(3) 0.0221(17) Uani 1 d . .
N8 N -0.0309(3) 0.1122(6) 0.4840(4) 0.0224(17) Uani 1 d . .
N9 N -0.1133(4) 0.2552(6) 0.5341(4) 0.0256(18) Uani 1 d . .
N10 N -0.0315(3) 0.1006(7) 0.6233(4) 0.0284(19) Uani 1 d . .
C1 C 0.1869(4) 0.1334(6) 0.5417(4) 0.0205(19) Uani 1 d . .
C2 C 0.2039(4) 0.1308(7) 0.6026(4) 0.024(2) Uani 1 d . .
C3 C 0.2161(4) 0.0286(8) 0.6325(4) 0.031(2) Uani 1 d . .
H3 H 0.2267 0.0254 0.6735 0.037 Uiso 1 calc . .
C4 C 0.2121(4) -0.0648(8) 0.6004(5) 0.034(2) Uani 1 d . .
H4 H 0.2231 -0.132 0.6202 0.04 Uiso 1 calc . .
C5 C 0.1936(4) -0.0640(7) 0.5432(5) 0.029(2) Uani 1 d . .
H5 H 0.1891 -0.1311 0.5229 0.035 Uiso 1 calc . .
C6 C 0.1804(4) 0.0337(7) 0.5112(4) 0.024(2) Uani 1 d . .
C7 C 0.2101(4) 0.2338(9) 0.6404(5) 0.036(2) Uani 1 d . .
H7 H 0.2014 0.2991 0.6145 0.043 Uiso 1 calc . .
C8 C 0.1735(6) 0.2314(10) 0.6726(6) 0.055(4) Uani 1 d . .
H8C H 0.1857 0.176 0.7032 0.082 Uiso 1 calc . .
H8B H 0.1371 0.2138 0.6459 0.082 Uiso 1 calc . .
H8A H 0.1735 0.3027 0.6902 0.082 Uiso 1 calc . .
C9 C 0.2689(6) 0.2427(12) 0.6832(6) 0.080(5) Uani 1 d . .
H9C H 0.2776 0.1803 0.7097 0.12 Uiso 1 calc . .
H9B H 0.2736 0.3101 0.7056 0.12 Uiso 1 calc . .
H9A H 0.293 0.2432 0.6614 0.12 Uiso 1 calc . .
C10 C 0.1588(4) 0.0281(7) 0.4455(4) 0.026(2) Uani 1 d . .
H10 H 0.1576 0.1039 0.4303 0.031 Uiso 1 calc . .
C11 C 0.1026(4) -0.0166(9) 0.4222(5) 0.038(3) Uani 1 d . .
H11C H 0.0799 0.0253 0.438 0.057 Uiso 1 calc . .
H11B H 0.1032 -0.093 0.4338 0.057 Uiso 1 calc . .
H11A H 0.088 -0.0114 0.3798 0.057 Uiso 1 calc . .
C12 C 0.1954(4) -0.0416(9) 0.4221(5) 0.037(2) Uani 1 d . .
H12C H 0.1806 -0.041 0.3795 0.055 Uiso 1 calc . .
H12B H 0.1969 -0.1166 0.436 0.055 Uiso 1 calc . .
H12A H 0.2318 -0.0109 0.4361 0.055 Uiso 1 calc . .
C13 C 0.2840(5) 0.3366(10) 0.5540(5) 0.058(3) Uani 1 d . .
H13C H 0.2757 0.3833 0.5816 0.087 Uiso 1 calc . .
H13B H 0.3089 0.3746 0.5397 0.087 Uiso 1 calc . .
H13A H 0.3007 0.2691 0.5735 0.087 Uiso 1 calc . .
C14 C 0.2391(4) 0.2307(8) 0.4314(5) 0.044(2) Uani 1 d . .
H14C H 0.2662 0.2734 0.4227 0.065 Uiso 1 calc . .
H14B H 0.2067 0.2242 0.3962 0.065 Uiso 1 calc . .
H14A H 0.2534 0.1581 0.4448 0.065 Uiso 1 calc . .
C15 C 0.1454(5) 0.6236(8) 0.4220(6) 0.063(4) Uani 1 d . .
H15C H 0.1819 0.6481 0.4283 0.095 Uiso 1 calc . .
H15B H 0.1366 0.6419 0.456 0.095 Uiso 1 calc . .
H15A H 0.1198 0.6596 0.3876 0.095 Uiso 1 calc . .
C16 C 0.1509(5) 0.4503(10) 0.3422(5) 0.056(3) Uani 1 d . .
H16C H 0.1455 0.3731 0.3317 0.084 Uiso 1 calc . .
H16B H 0.1874 0.4718 0.3467 0.084 Uiso 1 calc . .
H16A H 0.1249 0.494 0.3115 0.084 Uiso 1 calc . .
C17 C 0.0331(4) 0.4339(7) 0.3783(4) 0.0212(19) Uani 1 d . .
C18 C 0.0036(5) 0.5199(7) 0.3929(5) 0.035(3) Uani 1 d . .
C19 C -0.0465(5) 0.5451(9) 0.3537(5) 0.041(3) Uani 1 d . .
H19 H -0.0663 0.6012 0.363 0.049 Uiso 1 calc . .
C20 C -0.0692(5) 0.4924(10) 0.3011(5) 0.045(3) Uani 1 d . .
H20 H -0.1031 0.5147 0.2738 0.054 Uiso 1 calc . .
C21 C -0.0426(5) 0.4087(9) 0.2894(5) 0.040(3) Uani 1 d . .
H21 H -0.0594 0.3682 0.2547 0.048 Uiso 1 calc . .
C22 C 0.0081(4) 0.3799(7) 0.3256(4) 0.028(2) Uani 1 d . .
C23 C 0.0245(4) 0.5752(7) 0.4520(5) 0.032(2) Uani 1 d . .
H23 H 0.061 0.5458 0.475 0.038 Uiso 1 calc . .
C24 C -0.0097(5) 0.5591(9) 0.4848(5) 0.038(3) Uani 1 d . .
H24C H -0.0223 0.4836 0.4804 0.057 Uiso 1 calc . .
H24B H -0.0406 0.6083 0.4702 0.057 Uiso 1 calc . .
H24A H 0.0107 0.5744 0.5259 0.057 Uiso 1 calc . .
C25 C 0.0288(7) 0.6987(8) 0.4459(6) 0.064(4) Uani 1 d . .
H25C H 0.0432 0.732 0.4845 0.097 Uiso 1 calc . .
H25B H -0.0069 0.7286 0.4241 0.097 Uiso 1 calc . .
H25A H 0.0528 0.7143 0.4251 0.097 Uiso 1 calc . .
C26 C 0.0360(6) 0.2825(10) 0.3089(5) 0.045(3) Uani 1 d . .
H26 H 0.0741 0.2791 0.337 0.054 Uiso 1 calc . .
C27 C 0.0065(7) 0.1747(10) 0.3154(6) 0.056(4) Uani 1 d . .
H27C H 0.018 0.1141 0.297 0.085 Uiso 1 calc . .
H27B H -0.0325 0.1844 0.2965 0.085 Uiso 1 calc . .
H27A H 0.0156 0.1587 0.3567 0.085 Uiso 1 calc . .
C28 C 0.0364(8) 0.2888(12) 0.2482(7) 0.078(5) Uani 1 d . .
H28C H 0.0536 0.3568 0.2438 0.117 Uiso 1 calc . .
H28B H -0.0007 0.287 0.22 0.117 Uiso 1 calc . .
H28A H 0.0564 0.2269 0.2415 0.117 Uiso 1 calc . .
C29 C 0.1159(4) 0.4775(7) 0.5940(4) 0.0217(19) Uani 1 d . .
C30 C 0.1031(4) 0.5203(8) 0.6396(4) 0.029(2) Uani 1 d . .
H30 H 0.0769 0.4863 0.6513 0.035 Uiso 1 calc . .
C31 C 0.1298(4) 0.6143(8) 0.6676(5) 0.036(2) Uani 1 d . .
H31 H 0.1211 0.6445 0.6983 0.043 Uiso 1 calc . .
C32 C 0.1684(5) 0.6641(9) 0.6516(5) 0.041(3) Uani 1 d . .
H32 H 0.1855 0.7285 0.6709 0.049 Uiso 1 calc . .
C33 C 0.1821(5) 0.6207(8) 0.6077(5) 0.040(3) Uani 1 d . .
H33 H 0.2089 0.6543 0.5968 0.048 Uiso 1 calc . .
C34 C 0.1560(4) 0.5260(8) 0.5795(5) 0.030(2) Uani 1 d . .
H34 H 0.1659 0.4947 0.5498 0.035 Uiso 1 calc . .
C35 C -0.0587(4) 0.0202(7) 0.4501(4) 0.023(2) Uani 1 d . .
C36 C -0.0963(4) -0.0280(8) 0.4696(4) 0.030(2) Uani 1 d . .
H36 H -0.1027 0.0011 0.502 0.036 Uiso 1 calc . .
C37 C -0.1235(5) -0.1174(9) 0.4413(5) 0.041(3) Uani 1 d . .
H37 H -0.1487 -0.1511 0.4547 0.049 Uiso 1 calc . .
C38 C -0.1153(5) -0.1607(9) 0.3933(5) 0.037(2) Uani 1 d . .
H38 H -0.1342 -0.2238 0.3743 0.044 Uiso 1 calc . .
C39 C -0.0796(4) -0.1104(8) 0.3740(5) 0.035(2) Uani 1 d . .
H39 H -0.0745 -0.1371 0.3404 0.041 Uiso 1 calc . .
C40 C -0.0504(4) -0.0200(7) 0.4033(4) 0.028(2) Uani 1 d . .
H40 H -0.0248 0.0132 0.3903 0.033 Uiso 1 calc . .
C41 C -0.1527(4) 0.1973(7) 0.5537(4) 0.023(2) Uiso 1 d . .
C42 C -0.1302(4) 0.1104(8) 0.5924(4) 0.036(2) Uiso 1 d . .
H42 H -0.1585 0.0676 0.5957 0.043 Uiso 1 calc . .
C43 C -0.0795(4) 0.0639(8) 0.6286(4) 0.035(2) Uiso 1 d . .
C44 C -0.2031(3) 0.2410(8) 0.5384(5) 0.047(3) Uani 1 d . .
H44C H -0.2065 0.2767 0.5723 0.071 Uiso 1 calc . .
H44B H -0.23 0.1831 0.5247 0.071 Uiso 1 calc . .
H44A H -0.2088 0.2946 0.5074 0.071 Uiso 1 calc . .
C45 C -0.0770(5) -0.0109(9) 0.6736(5) 0.053(3) Uani 1 d . .
H45C H -0.0807 0.0288 0.7062 0.08 Uiso 1 calc . .
H45B H -0.0423 -0.0489 0.6868 0.08 Uiso 1 calc . .
H45A H -0.1062 -0.0641 0.6587 0.08 Uiso 1 calc . .
C46 C -0.1301(4) 0.3552(7) 0.5011(4) 0.024(2) Uani 1 d . .
C47 C -0.1259(4) 0.4558(7) 0.5317(5) 0.027(2) Uani 1 d . .
C48 C -0.1395(4) 0.5499(8) 0.5011(5) 0.031(2) Uani 1 d . .
H48 H -0.1384 0.6163 0.5211 0.037 Uiso 1 calc . .
C49 C -0.1556(5) 0.5509(8) 0.4386(6) 0.040(3) Uani 1 d . .
H49 H -0.1632 0.6166 0.4169 0.048 Uiso 1 calc . .
C50 C -0.1594(4) 0.4499(9) 0.4123(5) 0.034(2) Uani 1 d . .
H50 H -0.1718 0.4484 0.3711 0.041 Uiso 1 calc . .
C51 C -0.1471(4) 0.3540(8) 0.4403(5) 0.031(2) Uani 1 d . .
C52 C -0.1065(4) 0.4578(8) 0.5985(5) 0.032(2) Uani 1 d . .
H52 H -0.1072 0.3818 0.6126 0.038 Uiso 1 calc . .
C53 C -0.0483(5) 0.4986(11) 0.6224(5) 0.056(4) Uani 1 d . .
H53C H -0.0464 0.5699 0.6056 0.084 Uiso 1 calc . .
H53B H -0.0254 0.447 0.6122 0.084 Uiso 1 calc . .
H53A H -0.036 0.505 0.6648 0.084 Uiso 1 calc . .
C54 C -0.1416(5) 0.5286(10) 0.6205(5) 0.048(3) Uani 1 d . .
H54C H -0.1795 0.5114 0.5989 0.071 Uiso 1 calc . .
H54B H -0.1351 0.6055 0.6147 0.071 Uiso 1 calc . .
H54A H -0.1328 0.5147 0.6619 0.071 Uiso 1 calc . .
C55 C -0.1529(5) 0.2500(10) 0.4070(5) 0.043(3) Uani 1 d . .
H55 H -0.139 0.1892 0.4354 0.052 Uiso 1 calc . .
C56 C -0.1205(6) 0.2517(11) 0.3659(6) 0.055(4) Uani 1 d . .
H56C H -0.0828 0.2694 0.3885 0.082 Uiso 1 calc . .
H56B H -0.1357 0.3066 0.3356 0.082 Uiso 1 calc . .
H56A H -0.1226 0.18 0.3479 0.082 Uiso 1 calc . .
C57 C -0.2114(6) 0.2261(14) 0.3696(9) 0.095(7) Uani 1 d . .
H57C H -0.2229 0.2737 0.3355 0.143 Uiso 1 calc . .
H57B H -0.234 0.2392 0.3923 0.143 Uiso 1 calc . .
H57A H -0.2148 0.1499 0.357 0.143 Uiso 1 calc . .
C58 C 0.0193(4) 0.0672(8) 0.6636(4) 0.029(2) Uani 1 d . .
C59 C 0.0415(4) 0.1251(8) 0.7163(4) 0.029(2) Uani 1 d . .
C60 C 0.0919(5) 0.0878(9) 0.7561(5) 0.035(2) Uani 1 d . .
H60 H 0.1079 0.1228 0.7926 0.043 Uiso 1 calc . .
C61 C 0.1186(5) -0.0007(9) 0.7420(5) 0.046(3) Uani 1 d . .
H61 H 0.1521 -0.0254 0.7692 0.055 Uiso 1 calc . .
C62 C 0.0964(5) -0.0509(8) 0.6891(5) 0.038(3) Uani 1 d . .
H62 H 0.115 -0.1094 0.6797 0.046 Uiso 1 calc . .
C63 C 0.0474(4) -0.0178(8) 0.6493(4) 0.026(2) Uani 1 d . .
C64 C 0.0165(5) 0.2233(9) 0.7303(5) 0.039(3) Uani 1 d . .
H64 H -0.0218 0.234 0.7041 0.047 Uiso 0.45(10) calc A 1
H64A H -0.0169 0.2368 0.6956 0.047 Uiso 0.55(10) calc A 2
C65 C 0.024(3) 0.207(4) 0.7966(16) 0.066(14) Uani 0.45(10) d A 1
H65A H 0.0087 0.2687 0.8097 0.099 Uiso 0.45(10) calc A 1
H65B H 0.0062 0.1396 0.8007 0.099 Uiso 0.45(10) calc A 1
H65C H 0.0627 0.2016 0.8202 0.099 Uiso 0.45(10) calc A 1
C65A C -0.002(3) 0.207(3) 0.782(3) 0.059(12) Uani 0.55(10) d A 2
H65D H -0.0185 0.2741 0.789 0.089 Uiso 0.55(10) calc A 2
H65E H -0.0292 0.1481 0.7725 0.089 Uiso 0.55(10) calc A 2
H65F H 0.0284 0.187 0.8168 0.089 Uiso 0.55(10) calc A 2
C66 C 0.0503(7) 0.3221(8) 0.7367(7) 0.063(4) Uani 1 d . .
H66C H 0.0606 0.3292 0.7028 0.094 Uiso 1 calc . .
H66B H 0.0827 0.3158 0.7719 0.094 Uiso 1 calc . .
H66A H 0.0299 0.3865 0.7397 0.094 Uiso 1 calc . .
C67 C 0.0237(4) -0.0752(7) 0.5913(4) 0.026(2) Uani 1 d . .
H67 H -0.0091 -0.0328 0.568 0.031 Uiso 1 calc . .
C68 C 0.0046(6) -0.1899(8) 0.5945(5) 0.056(4) Uani 1 d . .
H68C H -0.017 -0.191 0.619 0.083 Uiso 1 calc . .
H68B H 0.0358 -0.2379 0.6113 0.083 Uiso 1 calc . .
H68A H -0.0173 -0.2152 0.5554 0.083 Uiso 1 calc . .
C69 C 0.0636(6) -0.0647(13) 0.5580(5) 0.062(4) Uani 1 d . .
H69C H 0.0982 -0.0975 0.5814 0.092 Uiso 1 calc . .
H69B H 0.0689 0.0124 0.5514 0.092 Uiso 1 calc . .
H69A H 0.0485 -0.1023 0.5206 0.092 Uiso 1 calc . .
C70 C 0.2873(5) -0.3484(10) 0.7602(5) 0.055(3) Uiso 1 d . .
C71 C 0.2598(7) -0.2904(13) 0.7900(7) 0.086(5) Uiso 1 d . .
H71 H 0.2396 -0.3296 0.8081 0.103 Uiso 1 calc . .
C72 C 0.2616(7) -0.1770(12) 0.7936(7) 0.075(4) Uiso 1 d . .
H72 H 0.2438 -0.1365 0.8138 0.09 Uiso 1 calc . .
C73 C 0.2896(5) -0.1319(11) 0.7669(6) 0.065(3) Uiso 1 d . .
H73 H 0.2932 -0.055 0.7693 0.078 Uiso 1 calc . .
C74 C 0.3140(7) -0.1846(13) 0.7359(8) 0.088(5) Uiso 1 d . .
H74 H 0.3315 -0.1427 0.7159 0.106 Uiso 1 calc . .
C75 C 0.3149(7) -0.2957(14) 0.7316(8) 0.088(5) Uiso 1 d . .
H75 H 0.3331 -0.3326 0.7106 0.106 Uiso 1 calc . .
C76 C 0.2853(11) -0.4676(16) 0.7566(11) 0.138(8) Uiso 1 d . .
H76F H 0.2644 -0.4957 0.7788 0.206 Uiso 0.5 calc . .
H76E H 0.2682 -0.4899 0.7159 0.206 Uiso 0.5 calc . .
H76D H 0.3219 -0.4969 0.7728 0.206 Uiso 0.5 calc . .
H76C H 0.3053 -0.4927 0.7329 0.206 Uiso 0.5 calc . .
H76B H 0.3015 -0.4984 0.7957 0.206 Uiso 0.5 calc . .
H76A H 0.2478 -0.4914 0.7389 0.206 Uiso 0.5 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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.

 The two halves of the molecule are very similar as dictated by the large Ar
 groups. The exception is the ligand backbone (Me2Si-O-SiMe vs. MeC-C(H)-CMe).
 As such there is a minor component to the structure in which the orientation
 of the Zn(BDI) and In(NON) ligands are reversed, which can not be adequately
 described with a disordered model. As such the TWIN command was employed and
 the structure was solved and refined in the Cc (not C2/c) space group. As a 
 consequence of this model, the C-C-C backbone of the BDI ligand was refined
 with isotropic C-atoms to prevent them from going NPD.
 The toluene solvate was also modelled with isotropic C-atoms.

;
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
In N2 2.015(8) . ?
In N1 2.044(7) . ?
In N6 2.134(7) . ?
In N3 2.179(7) . ?
Zn N9 1.954(8) . ?
Zn N10 1.962(9) . ?
Zn N5 2.050(7) . ?
Zn N8 2.090(8) . ?
Si1 O 1.634(7) . ?
Si1 N1 1.720(7) . ?
Si1 C13 1.856(12) . ?
Si1 C14 1.958(11) . ?
Si2 O 1.640(7) . ?
Si2 N2 1.710(8) . ?
Si2 C16 1.835(11) . ?
Si2 C15 1.876(10) . ?
N1 C1 1.426(11) . ?
N2 C17 1.459(13) . ?
N3 N4 1.276(10) . ?
N3 C29 1.409(11) . ?
N4 N5 1.321(11) . ?
N5 N6 1.408(7) . ?
N6 N7 1.311(11) . ?
N7 N8 1.319(11) . ?
N8 C35 1.442(11) . ?
N9 C46 1.454(12) . ?
N9 C41 1.493(12) . ?
N10 C43 1.414(13) . ?
N10 C58 1.418(13) . ?
C1 C2 1.405(13) . ?
C1 C6 1.417(12) . ?
C2 C3 1.433(12) . ?
C2 C7 1.546(14) . ?
C3 C4 1.377(14) . ?
C3 H3 0.95 . ?
C4 C5 1.319(15) . ?
C4 H4 0.95 . ?
C5 C6 1.410(13) . ?
C5 H5 0.95 . ?
C6 C10 1.514(13) . ?
C7 C8 1.474(17) . ?
C7 C9 1.543(17) . ?
C7 H7 1 . ?
C8 H8C 0.98 . ?
C8 H8B 0.98 . ?
C8 H8A 0.98 . ?
C9 H9C 0.98 . ?
C9 H9B 0.98 . ?
C9 H9A 0.98 . ?
C10 C11 1.502(14) . ?
C10 C12 1.567(13) . ?
C10 H10 1 . ?
C11 H11C 0.98 . ?
C11 H11B 0.98 . ?
C11 H11A 0.98 . ?
C12 H12C 0.98 . ?
C12 H12B 0.98 . ?
C12 H12A 0.98 . ?
C13 H13C 0.98 . ?
C13 H13B 0.98 . ?
C13 H13A 0.98 . ?
C14 H14C 0.98 . ?
C14 H14B 0.98 . ?
C14 H14A 0.98 . ?
C15 H15C 0.98 . ?
C15 H15B 0.98 . ?
C15 H15A 0.98 . ?
C16 H16C 0.98 . ?
C16 H16B 0.98 . ?
C16 H16A 0.98 . ?
C17 C22 1.394(13) . ?
C17 C18 1.444(13) . ?
C18 C19 1.370(16) . ?
C18 C23 1.521(15) . ?
C19 C20 1.378(15) . ?
C19 H19 0.95 . ?
C20 C21 1.344(16) . ?
C20 H20 0.95 . ?
C21 C22 1.368(16) . ?
C21 H21 0.95 . ?
C22 C26 1.547(15) . ?
C23 C24 1.442(15) . ?
C23 C25 1.534(12) . ?
C23 H23 1 . ?
C24 H24C 0.98 . ?
C24 H24B 0.98 . ?
C24 H24A 0.98 . ?
C25 H25C 0.98 . ?
C25 H25B 0.98 . ?
C25 H25A 0.98 . ?
C26 C28 1.510(18) . ?
C26 C27 1.581(17) . ?
C26 H26 1 . ?
C27 H27C 0.98 . ?
C27 H27B 0.98 . ?
C27 H27A 0.98 . ?
C28 H28C 0.98 . ?
C28 H28B 0.98 . ?
C28 H28A 0.98 . ?
C29 C34 1.384(13) . ?
C29 C30 1.401(13) . ?
C30 C31 1.400(13) . ?
C30 H30 0.95 . ?
C31 C32 1.378(16) . ?
C31 H31 0.95 . ?
C32 C33 1.378(17) . ?
C32 H32 0.95 . ?
C33 C34 1.404(14) . ?
C33 H33 0.95 . ?
C34 H34 0.95 . ?
C35 C40 1.351(13) . ?
C35 C36 1.399(14) . ?
C36 C37 1.360(14) . ?
C36 H36 0.95 . ?
C37 C38 1.394(16) . ?
C37 H37 0.95 . ?
C38 C39 1.364(15) . ?
C38 H38 0.95 . ?
C39 C40 1.397(13) . ?
C39 H39 0.95 . ?
C40 H40 0.95 . ?
C41 C44 1.369(11) . ?
C41 C42 1.413(14) . ?
C42 C43 1.439(14) . ?
C42 H42 0.95 . ?
C43 C45 1.428(13) . ?
C44 H44C 0.98 . ?
C44 H44B 0.98 . ?
C44 H44A 0.98 . ?
C45 H45C 0.98 . ?
C45 H45B 0.98 . ?
C45 H45A 0.98 . ?
C46 C51 1.404(15) . ?
C46 C47 1.432(13) . ?
C47 C48 1.357(13) . ?
C47 C52 1.541(15) . ?
C48 C49 1.445(17) . ?
C48 H48 0.95 . ?
C49 C50 1.388(15) . ?
C49 H49 0.95 . ?
C50 C51 1.344(14) . ?
C50 H50 0.95 . ?
C51 C55 1.498(15) . ?
C52 C54 1.522(15) . ?
C52 C53 1.532(16) . ?
C52 H52 1 . ?
C53 H53C 0.98 . ?
C53 H53B 0.98 . ?
C53 H53A 0.98 . ?
C54 H54C 0.98 . ?
C54 H54B 0.98 . ?
C54 H54A 0.98 . ?
C55 C57 1.524(18) . ?
C55 C56 1.562(16) . ?
C55 H55 1 . ?
C56 H56C 0.98 . ?
C56 H56B 0.98 . ?
C56 H56A 0.98 . ?
C57 H57C 0.98 . ?
C57 H57B 0.98 . ?
C57 H57A 0.98 . ?
C58 C63 1.407(14) . ?
C58 C59 1.411(14) . ?
C59 C60 1.421(15) . ?
C59 C64 1.483(14) . ?
C60 C61 1.415(16) . ?
C60 H60 0.95 . ?
C61 C62 1.370(17) . ?
C61 H61 0.95 . ?
C62 C63 1.379(15) . ?
C62 H62 0.95 . ?
C63 C67 1.514(12) . ?
C64 C66 1.488(17) . ?
C64 C65A 1.55(4) . ?
C64 C65 1.59(4) . ?
C64 H64 1 . ?
C64 H64A 1 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C65A H65D 0.98 . ?
C65A H65E 0.98 . ?
C65A H65F 0.98 . ?
C66 H66C 0.98 . ?
C66 H66B 0.98 . ?
C66 H66A 0.98 . ?
C67 C68 1.511(13) . ?
C67 C69 1.578(16) . ?
C67 H67 1 . ?
C68 H68C 0.98 . ?
C68 H68B 0.98 . ?
C68 H68A 0.98 . ?
C69 H69C 0.98 . ?
C69 H69B 0.98 . ?
C69 H69A 0.98 . ?
C70 C75 1.36(2) . ?
C70 C71 1.41(2) . ?
C70 C76 1.47(2) . ?
C71 C72 1.40(2) . ?
C71 H71 0.95 . ?
C72 C73 1.29(2) . ?
C72 H72 0.95 . ?
C73 C74 1.34(2) . ?
C73 H73 0.95 . ?
C74 C75 1.37(2) . ?
C74 H74 0.95 . ?
C75 H75 0.95 . ?
C76 H76F 0.98 . ?
C76 H76E 0.98 . ?
C76 H76D 0.98 . ?
C76 H76C 0.98 . ?
C76 H76B 0.98 . ?
C76 H76A 0.98 . ?

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 In N1 111.6(3) . . ?
N2 In N6 117.9(3) . . ?
N1 In N6 119.6(3) . . ?
N2 In N3 116.0(3) . . ?
N1 In N3 114.3(3) . . ?
N6 In N3 72.2(3) . . ?
N9 Zn N10 105.5(3) . . ?
N9 Zn N5 123.1(3) . . ?
N10 Zn N5 119.6(3) . . ?
N9 Zn N8 114.1(3) . . ?
N10 Zn N8 117.3(3) . . ?
N5 Zn N8 74.9(3) . . ?
O Si1 N1 103.0(4) . . ?
O Si1 C13 108.9(5) . . ?
N1 Si1 C13 114.5(5) . . ?
O Si1 C14 108.0(4) . . ?
N1 Si1 C14 112.8(4) . . ?
C13 Si1 C14 109.3(5) . . ?
O Si2 N2 99.8(4) . . ?
O Si2 C16 110.6(4) . . ?
N2 Si2 C16 115.6(5) . . ?
O Si2 C15 107.5(5) . . ?
N2 Si2 C15 117.9(5) . . ?
C16 Si2 C15 105.2(6) . . ?
Si1 O Si2 145.2(5) . . ?
C1 N1 Si1 121.9(6) . . ?
C1 N1 In 124.4(5) . . ?
Si1 N1 In 113.6(4) . . ?
C17 N2 Si2 119.1(6) . . ?
C17 N2 In 122.8(6) . . ?
Si2 N2 In 117.1(5) . . ?
N4 N3 C29 115.6(7) . . ?
N4 N3 In 117.8(5) . . ?
C29 N3 In 126.6(6) . . ?
N3 N4 N5 118.7(7) . . ?
N4 N5 N6 115.3(6) . . ?
N4 N5 Zn 129.6(6) . . ?
N6 N5 Zn 115.0(4) . . ?
N7 N6 N5 116.6(6) . . ?
N7 N6 In 127.5(6) . . ?
N5 N6 In 115.9(4) . . ?
N6 N7 N8 115.9(7) . . ?
N7 N8 C35 113.2(8) . . ?
N7 N8 Zn 117.5(6) . . ?
C35 N8 Zn 129.2(6) . . ?
C46 N9 C41 118.6(8) . . ?
C46 N9 Zn 124.3(6) . . ?
C41 N9 Zn 117.1(5) . . ?
C43 N10 C58 120.8(8) . . ?
C43 N10 Zn 114.2(7) . . ?
C58 N10 Zn 124.9(6) . . ?
C2 C1 C6 118.8(8) . . ?
C2 C1 N1 121.1(8) . . ?
C6 C1 N1 120.1(9) . . ?
C1 C2 C3 119.7(8) . . ?
C1 C2 C7 123.5(8) . . ?
C3 C2 C7 116.8(9) . . ?
C4 C3 C2 118.6(9) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C5 C4 C3 122.2(9) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 121.8(9) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 118.7(9) . . ?
C5 C6 C10 118.9(8) . . ?
C1 C6 C10 122.4(9) . . ?
C8 C7 C9 110.1(12) . . ?
C8 C7 C2 111.6(10) . . ?
C9 C7 C2 109.2(9) . . ?
C8 C7 H7 108.7 . . ?
C9 C7 H7 108.7 . . ?
C2 C7 H7 108.7 . . ?
C7 C8 H8C 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8C C8 H8B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
H8C C8 H8A 109.5 . . ?
H8B C8 H8A 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9C C9 H9B 109.5 . . ?
C7 C9 H9A 109.5 . . ?
H9C C9 H9A 109.5 . . ?
H9B C9 H9A 109.5 . . ?
C11 C10 C6 111.1(9) . . ?
C11 C10 C12 109.4(8) . . ?
C6 C10 C12 112.3(8) . . ?
C11 C10 H10 107.9 . . ?
C6 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C10 C11 H11C 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11C C11 H11B 109.5 . . ?
C10 C11 H11A 109.5 . . ?
H11C C11 H11A 109.5 . . ?
H11B C11 H11A 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12C C12 H12B 109.5 . . ?
C10 C12 H12A 109.5 . . ?
H12C C12 H12A 109.5 . . ?
H12B C12 H12A 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13C C13 H13B 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15C C15 H15B 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16C C16 H16B 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
H16C C16 H16A 109.5 . . ?
H16B C16 H16A 109.5 . . ?
C22 C17 C18 117.7(9) . . ?
C22 C17 N2 121.8(8) . . ?
C18 C17 N2 120.5(8) . . ?
C19 C18 C17 118.0(10) . . ?
C19 C18 C23 119.8(10) . . ?
C17 C18 C23 121.9(10) . . ?
C18 C19 C20 122.7(11) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C21 C20 C19 118.7(11) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C20 C21 C22 122.2(11) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C17 120.6(9) . . ?
C21 C22 C26 119.0(10) . . ?
C17 C22 C26 120.4(10) . . ?
C24 C23 C18 113.4(10) . . ?
C24 C23 C25 106.1(9) . . ?
C18 C23 C25 111.1(9) . . ?
C24 C23 H23 108.7 . . ?
C18 C23 H23 108.7 . . ?
C25 C23 H23 108.7 . . ?
C23 C24 H24C 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24C C24 H24B 109.5 . . ?
C23 C24 H24A 109.5 . . ?
H24C C24 H24A 109.5 . . ?
H24B C24 H24A 109.5 . . ?
C23 C25 H25C 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25C C25 H25B 109.5 . . ?
C23 C25 H25A 109.5 . . ?
H25C C25 H25A 109.5 . . ?
H25B C25 H25A 109.5 . . ?
C28 C26 C22 114.1(11) . . ?
C28 C26 C27 109.4(11) . . ?
C22 C26 C27 108.2(11) . . ?
C28 C26 H26 108.4 . . ?
C22 C26 H26 108.4 . . ?
C27 C26 H26 108.4 . . ?
C26 C27 H27C 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27C C27 H27B 109.5 . . ?
C26 C27 H27A 109.5 . . ?
H27C C27 H27A 109.5 . . ?
H27B C27 H27A 109.5 . . ?
C26 C28 H28C 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28C C28 H28B 109.5 . . ?
C26 C28 H28A 109.5 . . ?
H28C C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
C34 C29 C30 119.5(9) . . ?
C34 C29 N3 118.8(9) . . ?
C30 C29 N3 121.7(8) . . ?
C31 C30 C29 118.5(9) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C32 C31 C30 121.6(10) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C33 C32 C31 120.1(10) . . ?
C33 C32 H32 120 . . ?
C31 C32 H32 120 . . ?
C32 C33 C34 119.0(11) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C29 C34 C33 121.2(10) . . ?
C29 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C40 C35 C36 120.5(9) . . ?
C40 C35 N8 125.0(9) . . ?
C36 C35 N8 114.4(8) . . ?
C37 C36 C35 118.7(10) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C36 C37 C38 121.7(11) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C39 C38 C37 118.6(10) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C38 C39 C40 120.5(10) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C39 120.0(9) . . ?
C35 C40 H40 120 . . ?
C39 C40 H40 120 . . ?
C44 C41 C42 127.8(10) . . ?
C44 C41 N9 117.7(8) . . ?
C42 C41 N9 113.9(8) . . ?
C41 C42 C43 142.2(10) . . ?
C41 C42 H42 108.9 . . ?
C43 C42 H42 108.9 . . ?
N10 C43 C45 119.6(9) . . ?
N10 C43 C42 119.8(9) . . ?
C45 C43 C42 120.3(10) . . ?
C41 C44 H44C 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44C C44 H44B 109.5 . . ?
C41 C44 H44A 109.5 . . ?
H44C C44 H44A 109.5 . . ?
H44B C44 H44A 109.5 . . ?
C43 C45 H45C 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45C C45 H45B 109.5 . . ?
C43 C45 H45A 109.5 . . ?
H45C C45 H45A 109.5 . . ?
H45B C45 H45A 109.5 . . ?
C51 C46 C47 120.6(9) . . ?
C51 C46 N9 120.4(8) . . ?
C47 C46 N9 119.0(9) . . ?
C48 C47 C46 119.2(10) . . ?
C48 C47 C52 120.1(9) . . ?
C46 C47 C52 120.8(8) . . ?
C47 C48 C49 121.2(10) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
C50 C49 C48 115.8(10) . . ?
C50 C49 H49 122.1 . . ?
C48 C49 H49 122.1 . . ?
C51 C50 C49 125.5(11) . . ?
C51 C50 H50 117.2 . . ?
C49 C50 H50 117.2 . . ?
C50 C51 C46 117.6(9) . . ?
C50 C51 C55 120.6(11) . . ?
C46 C51 C55 121.8(9) . . ?
C54 C52 C53 110.4(9) . . ?
C54 C52 C47 112.7(9) . . ?
C53 C52 C47 108.2(9) . . ?
C54 C52 H52 108.5 . . ?
C53 C52 H52 108.5 . . ?
C47 C52 H52 108.5 . . ?
C52 C53 H53C 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53C C53 H53B 109.5 . . ?
C52 C53 H53A 109.5 . . ?
H53C C53 H53A 109.5 . . ?
H53B C53 H53A 109.5 . . ?
C52 C54 H54C 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54C C54 H54B 109.5 . . ?
C52 C54 H54A 109.5 . . ?
H54C C54 H54A 109.5 . . ?
H54B C54 H54A 109.5 . . ?
C51 C55 C57 112.0(10) . . ?
C51 C55 C56 112.2(10) . . ?
C57 C55 C56 107.4(12) . . ?
C51 C55 H55 108.4 . . ?
C57 C55 H55 108.4 . . ?
C56 C55 H55 108.4 . . ?
C55 C56 H56C 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56C C56 H56B 109.5 . . ?
C55 C56 H56A 109.5 . . ?
H56C C56 H56A 109.5 . . ?
H56B C56 H56A 109.5 . . ?
C55 C57 H57C 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57C C57 H57B 109.5 . . ?
C55 C57 H57A 109.5 . . ?
H57C C57 H57A 109.5 . . ?
H57B C57 H57A 109.5 . . ?
C63 C58 C59 121.8(10) . . ?
C63 C58 N10 120.0(9) . . ?
C59 C58 N10 118.1(9) . . ?
C58 C59 C60 116.5(9) . . ?
C58 C59 C64 123.7(10) . . ?
C60 C59 C64 119.7(10) . . ?
C61 C60 C59 120.9(10) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C62 C61 C60 120.2(11) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C61 C62 C63 120.9(10) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C62 C63 C58 119.6(9) . . ?
C62 C63 C67 119.7(9) . . ?
C58 C63 C67 120.6(9) . . ?
C59 C64 C66 112.3(11) . . ?
C59 C64 C65A 113.5(17) . . ?
C66 C64 C65A 113(2) . . ?
C59 C64 C65 104(2) . . ?
C66 C64 C65 99(3) . . ?
C59 C64 H64 113.5 . . ?
C66 C64 H64 113.5 . . ?
C65 C64 H64 113.5 . . ?
C59 C64 H64A 105.7 . . ?
C66 C64 H64A 105.7 . . ?
C65A C64 H64A 105.7 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C65A H65D 109.5 . . ?
C64 C65A H65E 109.5 . . ?
H65D C65A H65E 109.5 . . ?
C64 C65A H65F 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C64 C66 H66C 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66C C66 H66B 109.5 . . ?
C64 C66 H66A 109.5 . . ?
H66C C66 H66A 109.5 . . ?
H66B C66 H66A 109.5 . . ?
C68 C67 C63 114.6(8) . . ?
C68 C67 C69 114.3(10) . . ?
C63 C67 C69 109.2(9) . . ?
C68 C67 H67 106 . . ?
C63 C67 H67 106 . . ?
C69 C67 H67 106 . . ?
C67 C68 H68C 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68C C68 H68B 109.5 . . ?
C67 C68 H68A 109.5 . . ?
H68C C68 H68A 109.5 . . ?
H68B C68 H68A 109.5 . . ?
C67 C69 H69C 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69C C69 H69B 109.5 . . ?
C67 C69 H69A 109.5 . . ?
H69C C69 H69A 109.5 . . ?
H69B C69 H69A 109.5 . . ?
C75 C70 C71 121.3(14) . . ?
C75 C70 C76 117.4(15) . . ?
C71 C70 C76 121.3(14) . . ?
C72 C71 C70 121.6(16) . . ?
C72 C71 H71 119.2 . . ?
C70 C71 H71 119.2 . . ?
C73 C72 C71 114.1(16) . . ?
C73 C72 H72 123 . . ?
C71 C72 H72 123 . . ?
C72 C73 C74 125.5(15) . . ?
C72 C73 H73 117.2 . . ?
C74 C73 H73 117.2 . . ?
C73 C74 C75 123.4(18) . . ?
C73 C74 H74 118.3 . . ?
C75 C74 H74 118.3 . . ?
C70 C75 C74 114.0(17) . . ?
C70 C75 H75 123 . . ?
C74 C75 H75 123 . . ?
C70 C76 H76F 109.5 . . ?
C70 C76 H76E 109.5 . . ?
H76F C76 H76E 109.5 . . ?
C70 C76 H76D 109.5 . . ?
H76F C76 H76D 109.5 . . ?
H76E C76 H76D 109.5 . . ?
C70 C76 H76C 109.5 . . ?
H76F C76 H76C 141.1 . . ?
H76E C76 H76C 56.3 . . ?
H76D C76 H76C 56.3 . . ?
C70 C76 H76B 109.5 . . ?
H76F C76 H76B 56.3 . . ?
H76E C76 H76B 141.1 . . ?
H76D C76 H76B 56.3 . . ?
H76C C76 H76B 109.5 . . ?
C70 C76 H76A 109.5 . . ?
H76F C76 H76A 56.3 . . ?
H76E C76 H76A 56.3 . . ?
H76D C76 H76A 141.1 . . ?
H76C C76 H76A 109.5 . . ?
H76B C76 H76A 109.5 . . ?


####################################################################### 
# 
# 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_Compound-3
_database_code_depnum_ccdc_archive 'CCDC 1897683'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2019-10-17 deposited with the CCDC.	2019-10-21 downloaded from the CCDC.
;

_audit_creation_date             2019-10-17T12:34:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         '2(C51 H75 Cd In N4 O Si2), 4(C7 H8)'
_chemical_formula_sum            'C130 H182 Cd2 In2 N8 O2 Si4'
_chemical_formula_weight         2455.66

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
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                   19.4689(4)
_cell_length_b                   25.8520(6)
_cell_length_c                   26.1441(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.516(2)
_cell_angle_gamma                90
_cell_volume                     13045.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120.00(10)
_cell_measurement_reflns_used    19998
_cell_measurement_theta_min      3.426
_cell_measurement_theta_max      29.005
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.165
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5136
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 12 -35 0.1577
-26 -11 -2 0.1237
-23 -17 16 0.125
19 -24 -13 0.0841
6 -6 -36 0.1513
19 -8 -29 0.1388
7 28 -22 0.1443
15 29 -13 0.1475
-14 30 13 0.0825
-7 29 21 0.0775
-21 12 24 0.0995
12 2 31 0.1088
-20 -3 -22 0.1521
-21 -22 -6 0.1507
-16 -30 6 0.1516
0 -28 24 0.1245
15 -10 26 0.1157
-21 18 -13 0.1558
14 -31 -7 0.0655
-26 10 3 0.0968
-16 -5 -26 0.1577
11 14 -32 0.1528
26 10 -5 0.1404
-26 -6 -7 0.1297
14 -25 -22 0.1007
-3 1 -36 0.1566
-20 2 -22 0.1485


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      120.00(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0071439
_diffrn_orient_matrix_ub_12      -0.0265577
_diffrn_orient_matrix_ub_13      0.0035623
_diffrn_orient_matrix_ub_21      -0.022791
_diffrn_orient_matrix_ub_22      0.0067326
_diffrn_orient_matrix_ub_23      0.0180072
_diffrn_orient_matrix_ub_31      -0.0279429
_diffrn_orient_matrix_ub_32      0.0013121
_diffrn_orient_matrix_ub_33      -0.0202929
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_number            71152
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.2411
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.2956
_diffrn_measured_fraction_theta_full 0.9969
_diffrn_measured_fraction_theta_max 0.9969
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_number_total             23835
_reflns_number_gt                17491
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²+42.1219P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         23835
_refine_ls_number_parameters     1275
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1086
_refine_ls_wR_factor_gt          0.0952
_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
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.086

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.31 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In -0.00727(2) 0.07557(2) 0.25099(2) 0.01558(7) Uani 1 d . .
In2 In 0.49083(2) 0.32422(2) 0.24697(2) 0.01492(7) Uani 1 d . .
Cd1 Cd -0.01287(2) 0.17784(2) 0.24979(2) 0.01863(7) Uani 1 d . .
Cd2 Cd 0.48409(2) 0.42632(2) 0.24703(2) 0.01822(7) Uani 1 d . .
Si1 Si 0.07547(6) -0.03585(4) 0.24892(5) 0.0257(3) Uani 1 d . .
Si2 Si -0.08061(6) -0.04132(4) 0.25911(4) 0.0212(2) Uani 1 d . .
Si3 Si 0.58388(5) 0.21835(4) 0.23181(4) 0.0211(2) Uani 1 d . .
Si4 Si 0.43544(5) 0.20350(4) 0.25813(4) 0.0192(2) Uani 1 d . .
O1 O -0.00127(14) -0.05992(10) 0.25334(11) 0.0272(7) Uani 1 d . .
O2 O 0.51408(14) 0.18933(10) 0.24629(11) 0.0243(6) Uani 1 d . .
N1 N 0.06624(15) 0.02645(12) 0.22645(12) 0.0191(7) Uani 1 d . .
N2 N -0.07704(15) 0.02299(12) 0.27555(12) 0.0185(7) Uani 1 d . .
N3 N -0.00780(18) 0.23648(12) 0.30892(11) 0.0225(7) Uani 1 d . .
N4 N -0.02161(18) 0.23580(12) 0.18945(11) 0.0226(7) Uani 1 d . .
N5 N 0.56141(15) 0.27984(12) 0.21267(12) 0.0185(7) Uani 1 d . .
N6 N 0.43310(15) 0.26684(11) 0.27763(11) 0.0168(7) Uani 1 d . .
N7 N 0.49525(16) 0.48324(12) 0.30794(11) 0.0198(7) Uani 1 d . .
N8 N 0.46282(17) 0.48525(12) 0.18869(12) 0.0215(7) Uani 1 d . .
C1 C 0.1019(2) 0.04364(15) 0.18493(16) 0.0232(9) Uani 1 d . .
C2 C 0.1688(2) 0.06492(17) 0.19531(17) 0.0297(10) Uani 1 d . .
C3 C 0.2022(2) 0.08038(19) 0.1534(2) 0.0419(12) Uani 1 d . .
H3 H 0.2475 0.0946 0.1598 0.05 Uiso 1 calc . .
C4 C 0.1708(3) 0.0754(2) 0.1036(2) 0.0460(13) Uani 1 d . .
H4 H 0.1945 0.086 0.0758 0.055 Uiso 1 calc . .
C5 C 0.1048(3) 0.05505(19) 0.09388(18) 0.0402(12) Uani 1 d . .
H5 H 0.0832 0.0522 0.0592 0.048 Uiso 1 calc . .
C6 C 0.0693(2) 0.03862(16) 0.13365(16) 0.0283(10) Uani 1 d . .
C7 C 0.2042(2) 0.07245(18) 0.24982(18) 0.0348(11) Uani 1 d . .
H7 H 0.1759 0.0541 0.2734 0.042 Uiso 1 calc . .
C8 C 0.2060(2) 0.12972(19) 0.26448(19) 0.0403(12) Uani 1 d . .
H8C H 0.1586 0.1433 0.2609 0.06 Uiso 1 calc . .
H8B H 0.2329 0.1489 0.2416 0.06 Uiso 1 calc . .
H8A H 0.2275 0.1337 0.3003 0.06 Uiso 1 calc . .
C9 C 0.2773(2) 0.0494(2) 0.2585(2) 0.0517(14) Uani 1 d . .
H9C H 0.3073 0.0683 0.2377 0.078 Uiso 1 calc . .
H9B H 0.2754 0.0129 0.2482 0.078 Uiso 1 calc . .
H9A H 0.2959 0.0522 0.2951 0.078 Uiso 1 calc . .
C10 C -0.0030(2) 0.01705(17) 0.12180(16) 0.0312(10) Uani 1 d . .
H10 H -0.0129 -0.0027 0.1529 0.037 Uiso 1 calc . .
C11 C -0.0566(2) 0.0605(2) 0.11310(19) 0.0434(12) Uani 1 d . .
H11C H -0.0498 0.0798 0.0819 0.065 Uiso 1 calc . .
H11B H -0.051 0.084 0.1428 0.065 Uiso 1 calc . .
H11A H -0.1033 0.0457 0.1091 0.065 Uiso 1 calc . .
C12 C -0.0120(3) -0.0205(2) 0.0760(2) 0.0607(16) Uani 1 d . .
H12C H 0.0227 -0.0481 0.0819 0.091 Uiso 1 calc . .
H12B H -0.0058 -0.0017 0.0443 0.091 Uiso 1 calc . .
H12A H -0.0585 -0.0355 0.0725 0.091 Uiso 1 calc . .
C13 C 0.1188(2) -0.07526(17) 0.2032(2) 0.0411(12) Uani 1 d . .
H13C H 0.0905 -0.0752 0.1693 0.062 Uiso 1 calc . .
H13B H 0.1242 -0.1108 0.216 0.062 Uiso 1 calc . .
H13A H 0.1645 -0.0606 0.2002 0.062 Uiso 1 calc . .
C14 C 0.1246(3) -0.04009(19) 0.3151(2) 0.0481(14) Uani 1 d . .
H14C H 0.1247 -0.076 0.3272 0.072 Uiso 1 calc . .
H14B H 0.1026 -0.0179 0.3386 0.072 Uiso 1 calc . .
H14A H 0.1724 -0.0286 0.3142 0.072 Uiso 1 calc . .
C15 C -0.1333(2) -0.05682(17) 0.19593(16) 0.0335(10) Uani 1 d . .
H15C H -0.1275 -0.0934 0.1878 0.05 Uiso 1 calc . .
H15B H -0.1177 -0.0354 0.1688 0.05 Uiso 1 calc . .
H15A H -0.1822 -0.0497 0.1981 0.05 Uiso 1 calc . .
C16 C -0.1170(2) -0.08072(17) 0.30891(17) 0.0330(10) Uani 1 d . .
H16C H -0.0856 -0.0792 0.3414 0.049 Uiso 1 calc . .
H16B H -0.1221 -0.1167 0.2972 0.049 Uiso 1 calc . .
H16A H -0.1624 -0.0669 0.3143 0.049 Uiso 1 calc . .
C17 C -0.1307(4) 0.0466(3) 0.3009(3) 0.0208(16) Uani 0.726(9) d A 1
C18 C -0.1908(3) 0.0683(3) 0.2741(4) 0.0259(16) Uani 0.726(9) d A 1
C19 C -0.2392(4) 0.0925(3) 0.3008(4) 0.047(2) Uani 0.726(9) d A 1
H19 H -0.2798 0.107 0.2822 0.056 Uiso 0.726(9) calc A 1
C20 C -0.2288(4) 0.0956(4) 0.3539(4) 0.056(3) Uani 0.726(9) d A 1
H20 H -0.2617 0.1129 0.3717 0.067 Uiso 0.726(9) calc A 1
C21 C -0.1705(6) 0.0736(4) 0.3815(4) 0.052(3) Uani 0.726(9) d A 1
H21 H -0.164 0.0754 0.4181 0.063 Uiso 0.726(9) calc A 1
C22 C -0.1214(4) 0.0487(3) 0.3558(3) 0.0293(17) Uani 0.726(9) d A 1
C23 C -0.2037(3) 0.0679(2) 0.2155(3) 0.0288(16) Uani 0.726(9) d A 1
H23 H -0.1666 0.0463 0.2032 0.035 Uiso 0.726(9) calc A 1
C24 C -0.1988(4) 0.1219(3) 0.1926(3) 0.044(2) Uani 0.726(9) d A 1
H24A H -0.2075 0.1198 0.1549 0.066 Uiso 0.726(9) calc A 1
H24B H -0.2335 0.1445 0.2051 0.066 Uiso 0.726(9) calc A 1
H24C H -0.1524 0.136 0.2031 0.066 Uiso 0.726(9) calc A 1
C25 C -0.2733(3) 0.0429(3) 0.1954(3) 0.047(2) Uani 0.726(9) d A 1
H25A H -0.2798 0.0434 0.1575 0.071 Uiso 0.726(9) calc A 1
H25B H -0.2738 0.0071 0.2075 0.071 Uiso 0.726(9) calc A 1
H25C H -0.3109 0.0623 0.2081 0.071 Uiso 0.726(9) calc A 1
C26 C -0.0576(5) 0.0260(3) 0.3866(3) 0.0395(19) Uani 0.726(9) d A 1
H26 H -0.0378 0.0004 0.3639 0.047 Uiso 0.726(9) calc A 1
C27 C -0.0018(5) 0.0676(3) 0.4013(3) 0.061(3) Uani 0.726(9) d A 1
H27A H 0.0388 0.0516 0.4213 0.092 Uiso 0.726(9) calc A 1
H27B H 0.0115 0.0831 0.3699 0.092 Uiso 0.726(9) calc A 1
H27C H -0.0204 0.0944 0.4222 0.092 Uiso 0.726(9) calc A 1
C28 C -0.0744(6) -0.0037(4) 0.4345(3) 0.081(3) Uani 0.726(9) d A 1
H28A H -0.0315 -0.0177 0.4532 0.121 Uiso 0.726(9) calc A 1
H28B H -0.096 0.0199 0.457 0.121 Uiso 0.726(9) calc A 1
H28C H -0.1063 -0.0321 0.4237 0.121 Uiso 0.726(9) calc A 1
C17A C -0.1142(10) 0.0395(8) 0.3154(8) 0.012(5) Uiso 0.274(9) d A 2
C18A C -0.1781(13) 0.0621(9) 0.2971(9) 0.031(6) Uiso 0.274(9) d A 2
C19A C -0.2214(11) 0.0820(8) 0.3338(10) 0.032(5) Uiso 0.274(9) d A 2
H19A H -0.2654 0.0971 0.3228 0.038 Uiso 0.274(9) calc A 2
C20A C -0.1967(16) 0.0779(12) 0.3832(13) 0.042(8) Uiso 0.274(9) d A 2
H20A H -0.225 0.0897 0.4078 0.05 Uiso 0.274(9) calc A 2
C21A C -0.1322(11) 0.0577(8) 0.4016(8) 0.039(5) Uiso 0.274(9) d A 2
H21A H -0.1169 0.0573 0.4376 0.047 Uiso 0.274(9) calc A 2
C22A C -0.0907(13) 0.0383(8) 0.3682(9) 0.026(5) Uiso 0.274(9) d A 2
C23A C -0.2050(9) 0.0671(7) 0.2433(10) 0.022(4) Uiso 0.274(9) d A 2
H23A H -0.1736 0.0475 0.223 0.026 Uiso 0.274(9) calc A 2
C24A C -0.2076(10) 0.1252(8) 0.2236(8) 0.041(5) Uiso 0.274(9) d A 2
H24D H -0.2263 0.1261 0.1869 0.061 Uiso 0.274(9) calc A 2
H24E H -0.2373 0.1456 0.2434 0.061 Uiso 0.274(9) calc A 2
H24F H -0.1607 0.1397 0.2283 0.061 Uiso 0.274(9) calc A 2
C25A C -0.2808(11) 0.0441(9) 0.2294(9) 0.054(6) Uiso 0.274(9) d A 2
H25D H -0.2961 0.0487 0.1924 0.081 Uiso 0.274(9) calc A 2
H25E H -0.2804 0.0071 0.2379 0.081 Uiso 0.274(9) calc A 2
H25F H -0.3127 0.0622 0.2493 0.081 Uiso 0.274(9) calc A 2
C26A C -0.0201(10) 0.0155(7) 0.3845(6) 0.024(4) Uiso 0.274(9) d A 2
H26A H -0.0065 -0.0059 0.3556 0.029 Uiso 0.274(9) calc A 2
C27A C 0.0344(11) 0.0595(9) 0.3975(8) 0.044(6) Uiso 0.274(9) d A 2
H27D H 0.0801 0.0442 0.408 0.066 Uiso 0.274(9) calc A 2
H27E H 0.0361 0.0812 0.3669 0.066 Uiso 0.274(9) calc A 2
H27F H 0.0212 0.0808 0.4257 0.066 Uiso 0.274(9) calc A 2
C28A C -0.0199(12) -0.0191(9) 0.4333(8) 0.052(6) Uiso 0.274(9) d A 2
H28D H 0.0266 -0.0334 0.443 0.078 Uiso 0.274(9) calc A 2
H28E H -0.033 0.0018 0.4617 0.078 Uiso 0.274(9) calc A 2
H28F H -0.0532 -0.0474 0.4257 0.078 Uiso 0.274(9) calc A 2
C29 C -0.0061(2) 0.28678(15) 0.29855(14) 0.0239(9) Uani 1 d . .
C30 C -0.0098(2) 0.30789(17) 0.24898(14) 0.0286(10) Uani 1 d . .
H30 H -0.0065 0.3445 0.2488 0.034 Uiso 1 calc . .
C31 C -0.0172(2) 0.28618(15) 0.19994(14) 0.0256(9) Uani 1 d . .
C32 C -0.0004(3) 0.32478(16) 0.34314(15) 0.0326(11) Uani 1 d . .
H32C H 0.0379 0.3145 0.3693 0.049 Uiso 1 calc . .
H32B H -0.0438 0.3248 0.3584 0.049 Uiso 1 calc . .
H32A H 0.0083 0.3595 0.3305 0.049 Uiso 1 calc . .
C33 C -0.0188(3) 0.32365(15) 0.15508(15) 0.0351(11) Uani 1 d . .
H33C H -0.0617 0.3187 0.1314 0.053 Uiso 1 calc . .
H33B H 0.0211 0.3172 0.1367 0.053 Uiso 1 calc . .
H33A H -0.0169 0.3592 0.1682 0.053 Uiso 1 calc . .
C34 C -0.0054(2) 0.22030(15) 0.36161(14) 0.0215(9) Uani 1 d . .
C35 C -0.0679(2) 0.21150(16) 0.38163(15) 0.0281(9) Uani 1 d . .
C36 C -0.0645(2) 0.19652(18) 0.43308(16) 0.0333(10) Uani 1 d . .
H36 H -0.1064 0.1906 0.447 0.04 Uiso 1 calc . .
C37 C -0.0026(3) 0.19002(17) 0.46452(15) 0.0331(11) Uani 1 d . .
C38 C 0.0585(2) 0.19862(17) 0.44349(15) 0.0321(10) Uani 1 d . .
H38 H 0.1016 0.1943 0.4647 0.039 Uiso 1 calc . .
C39 C 0.0581(2) 0.21340(16) 0.39211(15) 0.0279(9) Uani 1 d . .
C40 C -0.1369(2) 0.2180(2) 0.34846(18) 0.0440(12) Uani 1 d . .
H40C H -0.1744 0.2135 0.3697 0.066 Uiso 1 calc . .
H40B H -0.1415 0.1921 0.3209 0.066 Uiso 1 calc . .
H40A H -0.1397 0.2528 0.3333 0.066 Uiso 1 calc . .
C41 C -0.0003(3) 0.1743(2) 0.52029(16) 0.0478(14) Uani 1 d . .
H41C H -0.0217 0.1402 0.5222 0.072 Uiso 1 calc . .
H41B H -0.0257 0.1997 0.5384 0.072 Uiso 1 calc . .
H41A H 0.048 0.1728 0.5365 0.072 Uiso 1 calc . .
C42 C 0.1252(2) 0.2216(2) 0.37003(18) 0.0436(12) Uani 1 d . .
H42C H 0.1262 0.2568 0.3561 0.065 Uiso 1 calc . .
H42B H 0.1286 0.1965 0.3424 0.065 Uiso 1 calc . .
H42A H 0.1644 0.217 0.3973 0.065 Uiso 1 calc . .
C43 C -0.0284(2) 0.21901(14) 0.13692(14) 0.0209(8) Uani 1 d . .
C44 C -0.0932(2) 0.21677(16) 0.10736(15) 0.0260(9) Uani 1 d . .
C45 C -0.0978(2) 0.19869(17) 0.05657(16) 0.0310(10) Uani 1 d . .
H45 H -0.142 0.1971 0.0363 0.037 Uiso 1 calc . .
C46 C -0.0402(2) 0.18317(16) 0.03496(15) 0.0293(10) Uani 1 d . .
C47 C 0.0235(2) 0.18561(16) 0.06521(15) 0.0287(10) Uani 1 d . .
H47 H 0.0637 0.1752 0.0508 0.034 Uiso 1 calc . .
C48 C 0.0306(2) 0.20286(16) 0.11599(15) 0.0252(9) Uani 1 d . .
C49 C -0.1581(2) 0.2343(2) 0.12818(19) 0.0434(12) Uani 1 d . .
H49C H -0.1609 0.2721 0.1269 0.065 Uiso 1 calc . .
H49B H -0.1567 0.2227 0.164 0.065 Uiso 1 calc . .
H49A H -0.1987 0.2194 0.1072 0.065 Uiso 1 calc . .
C50 C -0.0458(3) 0.1639(2) -0.02008(17) 0.0472(13) Uani 1 d . .
H50A H 0.0004 0.1548 -0.0283 0.071 Uiso 0.5 calc . .
H50B H -0.0758 0.1333 -0.024 0.071 Uiso 0.5 calc . .
H50C H -0.0657 0.1911 -0.0436 0.071 Uiso 0.5 calc . .
H50D H -0.0944 0.1647 -0.0356 0.071 Uiso 0.5 calc . .
H50E H -0.0183 0.1861 -0.0399 0.071 Uiso 0.5 calc . .
H50F H -0.0284 0.1283 -0.0203 0.071 Uiso 0.5 calc . .
C51 C 0.1010(2) 0.2050(2) 0.14732(18) 0.0439(13) Uani 1 d . .
H51C H 0.1104 0.2404 0.1598 0.066 Uiso 1 calc . .
H51B H 0.1363 0.1947 0.1258 0.066 Uiso 1 calc . .
H51A H 0.1024 0.1815 0.1768 0.066 Uiso 1 calc . .
C52 C 0.5899(2) 0.30485(15) 0.17137(15) 0.0230(9) Uani 1 d . .
C53 C 0.5536(2) 0.30181(17) 0.12073(16) 0.0306(10) Uani 1 d . .
C54 C 0.5809(3) 0.3274(2) 0.08104(18) 0.0448(13) Uani 1 d . .
H54 H 0.5571 0.3258 0.047 0.054 Uiso 1 calc . .
C55 C 0.6417(3) 0.3551(2) 0.0903(2) 0.0526(15) Uani 1 d . .
H55 H 0.659 0.3727 0.0627 0.063 Uiso 1 calc . .
C56 C 0.6770(3) 0.35731(19) 0.1387(2) 0.0446(13) Uani 1 d . .
H56 H 0.7193 0.376 0.1443 0.054 Uiso 1 calc . .
C57 C 0.6524(2) 0.33261(17) 0.18019(17) 0.0309(10) Uani 1 d . .
C58 C 0.4857(2) 0.27283(18) 0.11033(16) 0.0332(10) Uani 1 d . .
H58 H 0.4846 0.247 0.1387 0.04 Uiso 1 calc . .
C59 C 0.4243(2) 0.30979(19) 0.11230(18) 0.0407(12) Uani 1 d . .
H59A H 0.4289 0.3271 0.1459 0.061 Uiso 1 calc . .
H59B H 0.3809 0.2901 0.1073 0.061 Uiso 1 calc . .
H59C H 0.4239 0.3357 0.0849 0.061 Uiso 1 calc . .
C60 C 0.4758(3) 0.2432(2) 0.05913(19) 0.0562(15) Uani 1 d . .
H60A H 0.4726 0.2678 0.0304 0.084 Uiso 1 calc . .
H60B H 0.4331 0.2228 0.0567 0.084 Uiso 1 calc . .
H60C H 0.5154 0.2201 0.0575 0.084 Uiso 1 calc . .
C61 C 0.6922(2) 0.33741(17) 0.23355(18) 0.0325(10) Uani 1 d . .
H61 H 0.6667 0.3169 0.2575 0.039 Uiso 1 calc . .
C62 C 0.6943(2) 0.39350(19) 0.2521(2) 0.0443(13) Uani 1 d . .
H62A H 0.7195 0.4146 0.2296 0.066 Uiso 1 calc . .
H62B H 0.7179 0.3952 0.2876 0.066 Uiso 1 calc . .
H62C H 0.6469 0.4066 0.2511 0.066 Uiso 1 calc . .
C63 C 0.7652(2) 0.31473(19) 0.2366(2) 0.0455(13) Uani 1 d . .
H63A H 0.7625 0.2793 0.2231 0.068 Uiso 1 calc . .
H63B H 0.7868 0.3144 0.2726 0.068 Uiso 1 calc . .
H63C H 0.793 0.336 0.216 0.068 Uiso 1 calc . .
C64 C 0.6190(2) 0.18406(17) 0.17832(17) 0.0320(10) Uani 1 d . .
H64A H 0.6337 0.1492 0.1896 0.048 Uiso 1 calc . .
H64B H 0.6588 0.2032 0.1687 0.048 Uiso 1 calc . .
H64C H 0.5831 0.1817 0.1485 0.048 Uiso 1 calc . .
C65 C 0.6485(2) 0.21418(17) 0.29127(17) 0.0327(10) Uani 1 d . .
H65A H 0.6342 0.2371 0.3179 0.049 Uiso 1 calc . .
H65B H 0.6941 0.2248 0.2831 0.049 Uiso 1 calc . .
H65C H 0.6509 0.1785 0.304 0.049 Uiso 1 calc . .
C66 C 0.4113(2) 0.15950(16) 0.30930(17) 0.0305(10) Uani 1 d . .
H66A H 0.4158 0.1235 0.2985 0.046 Uiso 1 calc . .
H66B H 0.3633 0.1662 0.3149 0.046 Uiso 1 calc . .
H66C H 0.4422 0.1656 0.3414 0.046 Uiso 1 calc . .
C67 C 0.3774(2) 0.18928(17) 0.19703(17) 0.0322(10) Uani 1 d . .
H67A H 0.3873 0.2136 0.1702 0.048 Uiso 1 calc . .
H67B H 0.3289 0.193 0.2029 0.048 Uiso 1 calc . .
H67C H 0.3855 0.1538 0.186 0.048 Uiso 1 calc . .
C68 C 0.4007(2) 0.28094(14) 0.32167(14) 0.0200(8) Uani 1 d . .
C69 C 0.3302(2) 0.29568(16) 0.31553(16) 0.0265(9) Uani 1 d . .
C70 C 0.3003(2) 0.30871(18) 0.35938(18) 0.0373(11) Uani 1 d . .
H70 H 0.2528 0.3182 0.3558 0.045 Uiso 1 calc . .
C71 C 0.3378(3) 0.3082(2) 0.40766(18) 0.0439(13) Uani 1 d . .
H71 H 0.3163 0.3172 0.437 0.053 Uiso 1 calc . .
C72 C 0.4068(3) 0.29458(19) 0.41315(17) 0.0397(12) Uani 1 d . .
H72 H 0.4328 0.2949 0.4465 0.048 Uiso 1 calc . .
C73 C 0.4390(2) 0.28038(17) 0.37110(16) 0.0279(9) Uani 1 d . .
C74 C 0.2886(2) 0.29907(18) 0.26272(18) 0.0340(11) Uani 1 d . .
H74 H 0.3116 0.2763 0.2391 0.041 Uiso 1 calc . .
C75 C 0.2136(3) 0.2810(2) 0.2607(2) 0.0569(16) Uani 1 d . .
H75A H 0.2127 0.2463 0.2758 0.085 Uiso 1 calc . .
H75B H 0.1918 0.2799 0.2247 0.085 Uiso 1 calc . .
H75C H 0.1882 0.3051 0.2803 0.085 Uiso 1 calc . .
C76 C 0.2894(2) 0.3540(2) 0.2419(2) 0.0456(13) Uani 1 d . .
H76A H 0.2663 0.3772 0.2639 0.068 Uiso 1 calc . .
H76B H 0.2649 0.355 0.2067 0.068 Uiso 1 calc . .
H76C H 0.3374 0.3653 0.2417 0.068 Uiso 1 calc . .
C77 C 0.5154(2) 0.26642(18) 0.37864(16) 0.0324(10) Uani 1 d . .
H77 H 0.5251 0.2474 0.3471 0.039 Uiso 1 calc . .
C78 C 0.5364(3) 0.2308(2) 0.4249(2) 0.0581(16) Uani 1 d . .
H78A H 0.5354 0.2503 0.4569 0.087 Uiso 1 calc . .
H78B H 0.5833 0.2176 0.4235 0.087 Uiso 1 calc . .
H78C H 0.5039 0.2018 0.4238 0.087 Uiso 1 calc . .
C79 C 0.5603(2) 0.3151(2) 0.38276(19) 0.0432(12) Uani 1 d . .
H79A H 0.5478 0.3367 0.3522 0.065 Uiso 1 calc . .
H79B H 0.6092 0.3053 0.385 0.065 Uiso 1 calc . .
H79C H 0.5527 0.3345 0.4137 0.065 Uiso 1 calc . .
C80 C 0.4846(2) 0.53349(14) 0.29872(14) 0.0198(8) Uani 1 d . .
C81 C 0.4678(2) 0.55593(16) 0.24995(14) 0.0223(9) Uani 1 d . .
H81 H 0.462 0.5924 0.2509 0.027 Uiso 1 calc . .
C82 C 0.4579(2) 0.53513(15) 0.20003(14) 0.0205(8) Uani 1 d . .
C83 C 0.4889(2) 0.57030(16) 0.34408(15) 0.0297(10) Uani 1 d . .
H83A H 0.4486 0.5653 0.3624 0.045 Uiso 1 calc . .
H83B H 0.4896 0.606 0.3316 0.045 Uiso 1 calc . .
H83C H 0.5314 0.5634 0.3676 0.045 Uiso 1 calc . .
C84 C 0.4388(2) 0.57316(15) 0.15646(15) 0.0291(10) Uani 1 d . .
H84A H 0.4721 0.5703 0.1315 0.044 Uiso 1 calc . .
H84B H 0.4399 0.6084 0.1704 0.044 Uiso 1 calc . .
H84C H 0.3922 0.5654 0.1393 0.044 Uiso 1 calc . .
C85 C 0.5114(2) 0.46630(14) 0.36047(14) 0.0210(9) Uani 1 d . .
C86 C 0.4585(2) 0.44654(16) 0.38630(15) 0.0249(9) Uani 1 d . .
C87 C 0.4745(2) 0.43221(17) 0.43795(16) 0.0313(10) Uani 1 d . .
H87 H 0.4387 0.4191 0.4558 0.038 Uiso 1 calc . .
C88 C 0.5408(3) 0.43651(18) 0.46378(16) 0.0347(11) Uani 1 d . .
C89 C 0.5928(2) 0.45420(17) 0.43685(16) 0.0321(10) Uani 1 d . .
H89 H 0.6388 0.4563 0.454 0.038 Uiso 1 calc . .
C90 C 0.5795(2) 0.46897(16) 0.38529(15) 0.0260(9) Uani 1 d . .
C91 C 0.3860(2) 0.4406(2) 0.35956(18) 0.0413(12) Uani 1 d . .
H91A H 0.3718 0.4725 0.3408 0.062 Uiso 1 calc . .
H91B H 0.3546 0.4337 0.3852 0.062 Uiso 1 calc . .
H91C H 0.3842 0.4117 0.3352 0.062 Uiso 1 calc . .
C92 C 0.5553(3) 0.4221(2) 0.52057(18) 0.0583(16) Uani 1 d . .
H92A H 0.5172 0.4344 0.5385 0.087 Uiso 1 calc . .
H92B H 0.5987 0.4383 0.5358 0.087 Uiso 1 calc . .
H92C H 0.5593 0.3845 0.524 0.087 Uiso 1 calc . .
C93 C 0.6373(2) 0.48828(19) 0.35711(17) 0.0374(11) Uani 1 d . .
H93A H 0.6814 0.4859 0.3799 0.056 Uiso 1 calc . .
H93B H 0.6285 0.5244 0.3469 0.056 Uiso 1 calc . .
H93C H 0.6396 0.4671 0.3263 0.056 Uiso 1 calc . .
C94 C 0.4558(2) 0.47001(14) 0.13566(14) 0.0230(9) Uani 1 d . .
C95 C 0.3910(2) 0.45488(16) 0.10997(16) 0.0302(10) Uani 1 d . .
C96 C 0.3873(3) 0.43825(17) 0.05904(17) 0.0363(11) Uani 1 d . .
H96 H 0.3437 0.4278 0.0415 0.044 Uiso 1 calc . .
C97 C 0.4447(3) 0.43636(17) 0.03314(16) 0.0393(12) Uani 1 d . .
C98 C 0.5081(3) 0.45191(18) 0.05910(16) 0.0362(11) Uani 1 d . .
H98 H 0.5479 0.4513 0.0416 0.043 Uiso 1 calc . .
C99 C 0.5149(2) 0.46842(16) 0.11031(15) 0.0286(10) Uani 1 d . .
C100 C 0.3272(2) 0.4561(2) 0.13687(18) 0.0405(12) Uani 1 d . .
H10A H 0.2874 0.4433 0.1134 0.061 Uiso 1 calc . .
H10B H 0.3182 0.4917 0.1471 0.061 Uiso 1 calc . .
H10C H 0.3343 0.4341 0.1676 0.061 Uiso 1 calc . .
C101 C 0.4394(3) 0.4168(2) -0.02200(18) 0.0586(17) Uani 1 d . .
H10D H 0.4817 0.426 -0.0366 0.088 Uiso 1 calc . .
H10E H 0.3993 0.4327 -0.0426 0.088 Uiso 1 calc . .
H10F H 0.434 0.3791 -0.0223 0.088 Uiso 1 calc . .
C102 C 0.5843(2) 0.4851(2) 0.13774(18) 0.0402(12) Uani 1 d . .
H10G H 0.6195 0.4816 0.1144 0.06 Uiso 1 calc . .
H10H H 0.5968 0.4633 0.1682 0.06 Uiso 1 calc . .
H10I H 0.5818 0.5213 0.1484 0.06 Uiso 1 calc . .
C1A C 0.7668(3) 0.37821(19) 0.43941(17) 0.109(3) Uiso 1 d . .
C2A C 0.7973(3) 0.4269(2) 0.44254(18) 0.082(2) Uiso 1 d . .
H2A H 0.8167 0.4405 0.4138 0.099 Uiso 1 calc . .
C3A C 0.7996(3) 0.45564(16) 0.4876(2) 0.091(2) Uiso 1 d . .
H3A H 0.8205 0.4889 0.4898 0.109 Uiso 1 calc . .
C4A C 0.7713(3) 0.4357(2) 0.52963(17) 0.129(3) Uiso 1 d . .
H4A H 0.7728 0.4554 0.5605 0.155 Uiso 1 calc . .
C5A C 0.7407(3) 0.3871(2) 0.52649(17) 0.122(3) Uiso 1 d . .
H5A H 0.7213 0.3734 0.5552 0.147 Uiso 1 calc . .
C6A C 0.7384(2) 0.35829(16) 0.4814(2) 0.0723(18) Uiso 1 d . .
H6A H 0.7175 0.325 0.4792 0.087 Uiso 1 calc . .
C7A C 0.7678(7) 0.3531(5) 0.3973(5) 0.180(5) Uiso 1 d . .
H7A1 H 0.7448 0.3197 0.3997 0.269 Uiso 0.5 calc . .
H7A2 H 0.7434 0.373 0.3686 0.269 Uiso 0.5 calc . .
H7A3 H 0.8159 0.3476 0.3913 0.269 Uiso 0.5 calc . .
H7A4 H 0.7912 0.3738 0.3734 0.269 Uiso 0.5 calc . .
H7A5 H 0.7927 0.3205 0.4045 0.269 Uiso 0.5 calc . .
H7A6 H 0.7202 0.3459 0.3817 0.269 Uiso 0.5 calc . .
C1B C 0.2572(3) 0.6486(3) 0.0107(2) 0.0609(16) Uiso 1 d . .
C2B C 0.2079(4) 0.6253(3) -0.0217(3) 0.0729(19) Uiso 1 d . .
H2B H 0.17 0.6448 -0.0382 0.087 Uiso 1 calc . .
C3B C 0.2125(4) 0.5712(3) -0.0314(3) 0.088(2) Uiso 1 d . .
H3B H 0.1778 0.5544 -0.0545 0.105 Uiso 1 calc . .
C4B C 0.2663(4) 0.5445(3) -0.0076(3) 0.0744(19) Uiso 1 d . .
H4B H 0.2684 0.5083 -0.0136 0.089 Uiso 1 calc . .
C5B C 0.3184(3) 0.5672(2) 0.0251(2) 0.0633(16) Uiso 1 d . .
H5B H 0.3569 0.5476 0.0405 0.076 Uiso 1 calc . .
C6B C 0.3132(3) 0.6192(2) 0.0349(2) 0.0584(15) Uiso 1 d . .
H6B H 0.3479 0.6356 0.0583 0.07 Uiso 1 calc . .
C7B C 0.2580(4) 0.7048(3) 0.0211(3) 0.092(2) Uiso 1 d . .
H7B1 H 0.2986 0.7133 0.046 0.138 Uiso 0.5 calc . .
H7B2 H 0.2603 0.7237 -0.0111 0.138 Uiso 0.5 calc . .
H7B3 H 0.2157 0.7145 0.0354 0.138 Uiso 0.5 calc . .
H7B4 H 0.2179 0.721 0.0009 0.138 Uiso 0.5 calc . .
H7B5 H 0.2561 0.7107 0.0579 0.138 Uiso 0.5 calc . .
H7B6 H 0.3007 0.7198 0.0115 0.138 Uiso 0.5 calc . .
C1C C 0.2216(3) 0.3897(2) -0.04336(19) 0.048(2) Uiso 0.644(8) d B 1
C2C C 0.1868(3) 0.4036(2) -0.0023(2) 0.059(3) Uiso 0.644(8) d B 1
H2C H 0.1584 0.4336 -0.0047 0.071 Uiso 0.644(8) calc B 1
C3C C 0.1937(3) 0.3737(2) 0.0423(2) 0.064(3) Uiso 0.644(8) d B 1
H3C H 0.1699 0.3832 0.0703 0.077 Uiso 0.644(8) calc B 1
C4C C 0.2353(3) 0.3298(2) 0.0457(2) 0.063(3) Uiso 0.644(8) d B 1
H4C H 0.24 0.3093 0.0762 0.076 Uiso 0.644(8) calc B 1
C5C C 0.2701(3) 0.31587(19) 0.0046(2) 0.049(2) Uiso 0.644(8) d B 1
H5C H 0.2986 0.2859 0.007 0.058 Uiso 0.644(8) calc B 1
C6C C 0.2633(3) 0.3458(2) -0.0399(2) 0.055(3) Uiso 0.644(8) d B 1
H6C H 0.2871 0.3363 -0.068 0.067 Uiso 0.644(8) calc B 1
C7C C 0.2132(11) 0.4182(9) -0.0923(8) 0.202(10) Uiso 0.644(8) d B 1
H7C1 H 0.2419 0.4024 -0.116 0.303 Uiso 0.322(4) calc B 1
H7C2 H 0.1644 0.4172 -0.1075 0.303 Uiso 0.322(4) calc B 1
H7C3 H 0.2274 0.4543 -0.0859 0.303 Uiso 0.322(4) calc B 1
H7C4 H 0.1806 0.4468 -0.0903 0.303 Uiso 0.322(4) calc B 1
H7C5 H 0.2581 0.432 -0.0988 0.303 Uiso 0.322(4) calc B 1
H7C6 H 0.1951 0.3949 -0.1204 0.303 Uiso 0.322(4) calc B 1
C1D C 0.2388(6) 0.3435(5) 0.0101(4) 0.066(5) Uiso 0.356(8) d B 2
C2D C 0.2846(6) 0.3132(4) -0.0134(5) 0.063(5) Uiso 0.356(8) d B 2
H2D H 0.303 0.2824 0.0029 0.075 Uiso 0.356(8) calc B 2
C3D C 0.3035(6) 0.3278(4) -0.0608(4) 0.065(5) Uiso 0.356(8) d B 2
H3D H 0.3348 0.3071 -0.0769 0.077 Uiso 0.356(8) calc B 2
C4D C 0.2765(7) 0.3728(5) -0.0846(4) 0.077(6) Uiso 0.356(8) d B 2
H4D H 0.2894 0.3829 -0.117 0.092 Uiso 0.356(8) calc B 2
C5D C 0.2307(7) 0.4032(4) -0.0611(5) 0.088(7) Uiso 0.356(8) d B 2
H5D H 0.2123 0.4339 -0.0774 0.105 Uiso 0.356(8) calc B 2
C6D C 0.2119(6) 0.3885(4) -0.0137(5) 0.057(5) Uiso 0.356(8) d B 2
H6D H 0.1806 0.4093 0.0024 0.069 Uiso 0.356(8) calc B 2
C7D C 0.2125(13) 0.3350(10) 0.0665(9) 0.105(8) Uiso 0.356(8) d B 2
H7D1 H 0.1802 0.3627 0.0727 0.158 Uiso 0.178(4) calc B 2
H7D2 H 0.1891 0.3015 0.067 0.158 Uiso 0.178(4) calc B 2
H7D3 H 0.2525 0.3357 0.0935 0.158 Uiso 0.178(4) calc B 2
H7D4 H 0.2343 0.3039 0.0828 0.158 Uiso 0.178(4) calc B 2
H7D5 H 0.2255 0.365 0.0885 0.158 Uiso 0.178(4) calc B 2
H7D6 H 0.162 0.3309 0.062 0.158 Uiso 0.178(4) calc B 2
C1X C 0.2949(3) 0.3780(3) 0.5235(3) 0.043(3) Uiso 0.544(9) d C 1
C2X C 0.2573(4) 0.3330(2) 0.5286(3) 0.042(3) Uiso 0.544(9) d C 1
H2X H 0.2728 0.3087 0.5549 0.051 Uiso 0.544(9) calc C 1
C3X C 0.1969(4) 0.3235(3) 0.4953(4) 0.089(5) Uiso 0.544(9) d C 1
H3X H 0.1712 0.2928 0.4988 0.107 Uiso 0.544(9) calc C 1
C4X C 0.1742(4) 0.3590(4) 0.4568(4) 0.104(7) Uiso 0.544(9) d C 1
H4X H 0.133 0.3526 0.4341 0.125 Uiso 0.544(9) calc C 1
C5X C 0.2118(5) 0.4040(4) 0.4517(3) 0.083(4) Uiso 0.544(9) d C 1
H5X H 0.1963 0.4283 0.4255 0.1 Uiso 0.544(9) calc C 1
C6X C 0.2722(4) 0.4135(2) 0.4851(3) 0.059(4) Uiso 0.544(9) d C 1
H6X H 0.2979 0.4442 0.4816 0.071 Uiso 0.544(9) calc C 1
C7X C 0.3580(6) 0.3930(5) 0.5544(4) 0.062(3) Uiso 0.544(9) d C 1
H7X1 H 0.3733 0.4265 0.5424 0.092 Uiso 0.272(5) calc C 1
H7X2 H 0.3502 0.3959 0.5906 0.092 Uiso 0.272(5) calc C 1
H7X3 H 0.3938 0.3669 0.5513 0.092 Uiso 0.272(5) calc C 1
H7X4 H 0.3715 0.3663 0.5804 0.092 Uiso 0.272(5) calc C 1
H7X5 H 0.3947 0.3969 0.5323 0.092 Uiso 0.272(5) calc C 1
H7X6 H 0.3511 0.4259 0.5715 0.092 Uiso 0.272(5) calc C 1
C1Y C 0.2105(4) 0.3628(3) 0.4803(3) 0.051(3) Uiso 0.456(9) d C 2
C2Y C 0.2530(5) 0.4059(3) 0.4801(3) 0.040(3) Uiso 0.456(9) d C 2
H2Y H 0.2422 0.4323 0.455 0.048 Uiso 0.456(9) calc C 2
C3Y C 0.3114(4) 0.4105(3) 0.5166(4) 0.071(4) Uiso 0.456(9) d C 2
H3Y H 0.3405 0.44 0.5164 0.085 Uiso 0.456(9) calc C 2
C4Y C 0.3273(4) 0.3719(4) 0.5533(3) 0.067(4) Uiso 0.456(9) d C 2
H4Y H 0.3672 0.3751 0.5782 0.08 Uiso 0.456(9) calc C 2
C5Y C 0.2847(5) 0.3288(3) 0.5535(3) 0.057(4) Uiso 0.456(9) d C 2
H5Y H 0.2955 0.3024 0.5786 0.069 Uiso 0.456(9) calc C 2
C6Y C 0.2263(4) 0.3242(3) 0.5170(3) 0.048(3) Uiso 0.456(9) d C 2
H6Y H 0.1972 0.2947 0.5172 0.058 Uiso 0.456(9) calc C 2
C7Y C 0.1524(14) 0.3504(10) 0.4503(9) 0.129(9) Uiso 0.456(9) d C 2
H7Y1 H 0.1356 0.317 0.4611 0.194 Uiso 0.228(5) calc C 2
H7Y2 H 0.1173 0.377 0.4533 0.194 Uiso 0.228(5) calc C 2
H7Y3 H 0.1615 0.3482 0.4144 0.194 Uiso 0.228(5) calc C 2
H7Y4 H 0.1407 0.3779 0.4248 0.194 Uiso 0.228(5) calc C 2
H7Y5 H 0.159 0.3178 0.4326 0.194 Uiso 0.228(5) calc C 2
H7Y6 H 0.1147 0.3466 0.4715 0.194 Uiso 0.228(5) calc C 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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.

 One of the Ar groups of the NON-ligand is disordered and was modelled over
 two positions. The lower occupancy orientation was refined with isotropic
 carbon atoms.
 The 4 toluene solvate molecules were poorly resolved. Two of them were 
 modelled over two orientations. All but one of the aromatic rings were 
 refined as fixed bodies using the AFIX66 command and the carbon atoms
 of all four were refined isotropically.

;
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
In1 N1 2.077(3) . ?
In1 N2 2.081(3) . ?
In1 Cd1 2.6461(4) . ?
In2 N5 2.081(3) . ?
In2 N6 2.084(3) . ?
In2 Cd2 2.6427(4) . ?
Cd1 N3 2.158(3) . ?
Cd1 N4 2.166(3) . ?
Cd2 N8 2.157(3) . ?
Cd2 N7 2.158(3) . ?
Si1 O1 1.637(3) . ?
Si1 N1 1.716(3) . ?
Si1 C13 1.854(5) . ?
Si1 C14 1.868(5) . ?
Si2 O1 1.643(3) . ?
Si2 N2 1.717(3) . ?
Si2 C16 1.864(4) . ?
Si2 C15 1.870(4) . ?
Si3 O2 1.639(3) . ?
Si3 N5 1.706(3) . ?
Si3 C64 1.860(4) . ?
Si3 C65 1.870(4) . ?
Si4 O2 1.643(3) . ?
Si4 N6 1.717(3) . ?
Si4 C66 1.862(4) . ?
Si4 C67 1.869(4) . ?
N1 C1 1.433(5) . ?
N2 C17A 1.41(2) . ?
N2 C17 1.445(8) . ?
N3 C29 1.329(5) . ?
N3 C34 1.434(5) . ?
N4 C31 1.331(5) . ?
N4 C43 1.430(5) . ?
N5 C52 1.431(5) . ?
N6 C68 1.431(5) . ?
N7 C80 1.333(5) . ?
N7 C85 1.437(5) . ?
N8 C82 1.329(5) . ?
N8 C94 1.431(5) . ?
C1 C2 1.408(5) . ?
C1 C6 1.412(6) . ?
C2 C3 1.402(6) . ?
C2 C7 1.512(6) . ?
C3 C4 1.371(7) . ?
C3 H3 0.95 . ?
C4 C5 1.381(7) . ?
C4 H4 0.95 . ?
C5 C6 1.388(6) . ?
C5 H5 0.95 . ?
C6 C10 1.508(6) . ?
C7 C8 1.529(6) . ?
C7 C9 1.532(6) . ?
C7 H7 1 . ?
C8 H8C 0.98 . ?
C8 H8B 0.98 . ?
C8 H8A 0.98 . ?
C9 H9C 0.98 . ?
C9 H9B 0.98 . ?
C9 H9A 0.98 . ?
C10 C11 1.531(6) . ?
C10 C12 1.533(6) . ?
C10 H10 1 . ?
C11 H11C 0.98 . ?
C11 H11B 0.98 . ?
C11 H11A 0.98 . ?
C12 H12C 0.98 . ?
C12 H12B 0.98 . ?
C12 H12A 0.98 . ?
C13 H13C 0.98 . ?
C13 H13B 0.98 . ?
C13 H13A 0.98 . ?
C14 H14C 0.98 . ?
C14 H14B 0.98 . ?
C14 H14A 0.98 . ?
C15 H15C 0.98 . ?
C15 H15B 0.98 . ?
C15 H15A 0.98 . ?
C16 H16C 0.98 . ?
C16 H16B 0.98 . ?
C16 H16A 0.98 . ?
C17 C18 1.400(11) . ?
C17 C22 1.423(10) . ?
C18 C19 1.390(9) . ?
C18 C23 1.520(10) . ?
C19 C20 1.380(12) . ?
C19 H19 0.95 . ?
C20 C21 1.384(15) . ?
C20 H20 0.95 . ?
C21 C22 1.395(12) . ?
C21 H21 0.95 . ?
C22 C26 1.510(10) . ?
C23 C24 1.526(9) . ?
C23 C25 1.531(8) . ?
C23 H23 1 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C28 1.538(10) . ?
C26 C27 1.541(10) . ?
C26 H26 1 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C17A C22A 1.40(3) . ?
C17A C18A 1.40(3) . ?
C18A C23A 1.44(3) . ?
C18A C19A 1.45(3) . ?
C19A C20A 1.32(4) . ?
C19A H19A 0.95 . ?
C20A C21A 1.39(3) . ?
C20A H20A 0.95 . ?
C21A C22A 1.36(3) . ?
C21A H21A 0.95 . ?
C22A C26A 1.50(3) . ?
C23A C24A 1.59(3) . ?
C23A C25A 1.59(3) . ?
C23A H23A 1 . ?
C24A H24D 0.98 . ?
C24A H24E 0.98 . ?
C24A H24F 0.98 . ?
C25A H25D 0.98 . ?
C25A H25E 0.98 . ?
C25A H25F 0.98 . ?
C26A C28A 1.56(3) . ?
C26A C27A 1.56(3) . ?
C26A H26A 1 . ?
C27A H27D 0.98 . ?
C27A H27E 0.98 . ?
C27A H27F 0.98 . ?
C28A H28D 0.98 . ?
C28A H28E 0.98 . ?
C28A H28F 0.98 . ?
C29 C30 1.399(5) . ?
C29 C32 1.517(5) . ?
C30 C31 1.390(5) . ?
C30 H30 0.95 . ?
C31 C33 1.518(5) . ?
C32 H32C 0.98 . ?
C32 H32B 0.98 . ?
C32 H32A 0.98 . ?
C33 H33C 0.98 . ?
C33 H33B 0.98 . ?
C33 H33A 0.98 . ?
C34 C39 1.392(6) . ?
C34 C35 1.406(6) . ?
C35 C36 1.393(6) . ?
C35 C40 1.510(6) . ?
C36 C37 1.377(6) . ?
C36 H36 0.95 . ?
C37 C38 1.391(6) . ?
C37 C41 1.509(6) . ?
C38 C39 1.396(6) . ?
C38 H38 0.95 . ?
C39 C42 1.511(6) . ?
C40 H40C 0.98 . ?
C40 H40B 0.98 . ?
C40 H40A 0.98 . ?
C41 H41C 0.98 . ?
C41 H41B 0.98 . ?
C41 H41A 0.98 . ?
C42 H42C 0.98 . ?
C42 H42B 0.98 . ?
C42 H42A 0.98 . ?
C43 C44 1.391(6) . ?
C43 C48 1.400(6) . ?
C44 C45 1.399(6) . ?
C44 C49 1.508(6) . ?
C45 C46 1.380(6) . ?
C45 H45 0.95 . ?
C46 C47 1.383(6) . ?
C46 C50 1.513(6) . ?
C47 C48 1.390(5) . ?
C47 H47 0.95 . ?
C48 C51 1.503(6) . ?
C49 H49C 0.98 . ?
C49 H49B 0.98 . ?
C49 H49A 0.98 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C50 H50D 0.98 . ?
C50 H50E 0.98 . ?
C50 H50F 0.98 . ?
C51 H51C 0.98 . ?
C51 H51B 0.98 . ?
C51 H51A 0.98 . ?
C52 C57 1.406(6) . ?
C52 C53 1.419(6) . ?
C53 C54 1.394(6) . ?
C53 C58 1.513(6) . ?
C54 C55 1.376(7) . ?
C54 H54 0.95 . ?
C55 C56 1.361(7) . ?
C55 H55 0.95 . ?
C56 C57 1.397(6) . ?
C56 H56 0.95 . ?
C57 C61 1.510(6) . ?
C58 C60 1.532(6) . ?
C58 C59 1.536(6) . ?
C58 H58 1 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C61 C62 1.528(6) . ?
C61 C63 1.530(6) . ?
C61 H61 1 . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
C67 H67A 0.98 . ?
C67 H67B 0.98 . ?
C67 H67C 0.98 . ?
C68 C73 1.405(6) . ?
C68 C69 1.414(5) . ?
C69 C70 1.393(6) . ?
C69 C74 1.509(6) . ?
C70 C71 1.372(7) . ?
C70 H70 0.95 . ?
C71 C72 1.379(7) . ?
C71 H71 0.95 . ?
C72 C73 1.384(6) . ?
C72 H72 0.95 . ?
C73 C77 1.519(6) . ?
C74 C76 1.522(7) . ?
C74 C75 1.528(6) . ?
C74 H74 1 . ?
C75 H75A 0.98 . ?
C75 H75B 0.98 . ?
C75 H75C 0.98 . ?
C76 H76A 0.98 . ?
C76 H76B 0.98 . ?
C76 H76C 0.98 . ?
C77 C79 1.528(7) . ?
C77 C78 1.532(6) . ?
C77 H77 1 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C79 H79A 0.98 . ?
C79 H79B 0.98 . ?
C79 H79C 0.98 . ?
C80 C81 1.400(5) . ?
C80 C83 1.514(5) . ?
C81 C82 1.401(5) . ?
C81 H81 0.95 . ?
C82 C84 1.514(5) . ?
C83 H83A 0.98 . ?
C83 H83B 0.98 . ?
C83 H83C 0.98 . ?
C84 H84A 0.98 . ?
C84 H84B 0.98 . ?
C84 H84C 0.98 . ?
C85 C90 1.399(6) . ?
C85 C86 1.399(6) . ?
C86 C87 1.396(6) . ?
C86 C91 1.498(6) . ?
C87 C88 1.381(6) . ?
C87 H87 0.95 . ?
C88 C89 1.384(6) . ?
C88 C92 1.521(6) . ?
C89 C90 1.392(6) . ?
C89 H89 0.95 . ?
C90 C93 1.510(6) . ?
C91 H91A 0.98 . ?
C91 H91B 0.98 . ?
C91 H91C 0.98 . ?
C92 H92A 0.98 . ?
C92 H92B 0.98 . ?
C92 H92C 0.98 . ?
C93 H93A 0.98 . ?
C93 H93B 0.98 . ?
C93 H93C 0.98 . ?
C94 C99 1.402(6) . ?
C94 C95 1.404(6) . ?
C95 C96 1.392(6) . ?
C95 C100 1.507(6) . ?
C96 C97 1.382(7) . ?
C96 H96 0.95 . ?
C97 C98 1.388(7) . ?
C97 C101 1.518(6) . ?
C98 C99 1.395(6) . ?
C98 H98 0.95 . ?
C99 C102 1.508(6) . ?
C100 H10A 0.98 . ?
C100 H10B 0.98 . ?
C100 H10C 0.98 . ?
C101 H10D 0.98 . ?
C101 H10E 0.98 . ?
C101 H10F 0.98 . ?
C102 H10G 0.98 . ?
C102 H10H 0.98 . ?
C102 H10I 0.98 . ?
C1A C7A 1.280(12) . ?
C1A C2A 1.39 . ?
C1A C6A 1.39 . ?
C2A C3A 1.39 . ?
C2A H2A 0.95 . ?
C3A C4A 1.39 . ?
C3A H3A 0.95 . ?
C4A C5A 1.39 . ?
C4A H4A 0.95 . ?
C5A C6A 1.39 . ?
C5A H5A 0.95 . ?
C6A H6A 0.95 . ?
C7A H7A1 0.98 . ?
C7A H7A2 0.98 . ?
C7A H7A3 0.98 . ?
C7A H7A4 0.98 . ?
C7A H7A5 0.98 . ?
C7A H7A6 0.98 . ?
C1B C2B 1.336(8) . ?
C1B C6B 1.410(8) . ?
C1B C7B 1.478(9) . ?
C2B C3B 1.426(9) . ?
C2B H2B 0.95 . ?
C3B C4B 1.339(9) . ?
C3B H3B 0.95 . ?
C4B C5B 1.370(8) . ?
C4B H4B 0.95 . ?
C5B C6B 1.374(8) . ?
C5B H5B 0.95 . ?
C6B H6B 0.95 . ?
C7B H7B1 0.98 . ?
C7B H7B2 0.98 . ?
C7B H7B3 0.98 . ?
C7B H7B4 0.98 . ?
C7B H7B5 0.98 . ?
C7B H7B6 0.98 . ?
C1C C2C 1.39 . ?
C1C C6C 1.39 . ?
C1C C7C 1.47(2) . ?
C2C C3C 1.39 . ?
C2C H2C 0.95 . ?
C3C C4C 1.39 . ?
C3C H3C 0.95 . ?
C4C C5C 1.39 . ?
C4C H4C 0.95 . ?
C5C C6C 1.39 . ?
C5C H5C 0.95 . ?
C6C H6C 0.95 . ?
C7C H7C1 0.98 . ?
C7C H7C2 0.98 . ?
C7C H7C3 0.98 . ?
C7C H7C4 0.98 . ?
C7C H7C5 0.98 . ?
C7C H7C6 0.98 . ?
C1D C2D 1.39 . ?
C1D C6D 1.39 . ?
C1D C7D 1.64(3) . ?
C2D C3D 1.39 . ?
C2D H2D 0.95 . ?
C3D C4D 1.39 . ?
C3D H3D 0.95 . ?
C4D C5D 1.39 . ?
C4D H4D 0.95 . ?
C5D C6D 1.39 . ?
C5D H5D 0.95 . ?
C6D H6D 0.95 . ?
C7D H7D1 0.98 . ?
C7D H7D2 0.98 . ?
C7D H7D3 0.98 . ?
C7D H7D4 0.98 . ?
C7D H7D5 0.98 . ?
C7D H7D6 0.98 . ?
C1X C2X 1.39 . ?
C1X C6X 1.39 . ?
C1X C7X 1.433(12) . ?
C2X C3X 1.39 . ?
C2X H2X 0.95 . ?
C3X C4X 1.39 . ?
C3X H3X 0.95 . ?
C4X C5X 1.39 . ?
C4X H4X 0.95 . ?
C5X C6X 1.39 . ?
C5X H5X 0.95 . ?
C6X H6X 0.95 . ?
C7X H7X1 0.98 . ?
C7X H7X2 0.98 . ?
C7X H7X3 0.98 . ?
C7X H7X4 0.98 . ?
C7X H7X5 0.98 . ?
C7X H7X6 0.98 . ?
C1Y C7Y 1.33(3) . ?
C1Y C2Y 1.39 . ?
C1Y C6Y 1.39 . ?
C2Y C3Y 1.39 . ?
C2Y H2Y 0.95 . ?
C3Y C4Y 1.39 . ?
C3Y H3Y 0.95 . ?
C4Y C5Y 1.39 . ?
C4Y H4Y 0.95 . ?
C5Y C6Y 1.39 . ?
C5Y H5Y 0.95 . ?
C6Y H6Y 0.95 . ?
C7Y H7Y1 0.98 . ?
C7Y H7Y2 0.98 . ?
C7Y H7Y3 0.98 . ?
C7Y H7Y4 0.98 . ?
C7Y H7Y5 0.98 . ?
C7Y H7Y6 0.98 . ?

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
N1 In1 N2 101.53(12) . . ?
N1 In1 Cd1 129.52(8) . . ?
N2 In1 Cd1 128.94(8) . . ?
N5 In2 N6 101.13(12) . . ?
N5 In2 Cd2 125.91(8) . . ?
N6 In2 Cd2 132.96(8) . . ?
N3 Cd1 N4 91.58(12) . . ?
N3 Cd1 In1 134.06(8) . . ?
N4 Cd1 In1 134.35(8) . . ?
N8 Cd2 N7 91.81(12) . . ?
N8 Cd2 In2 135.23(8) . . ?
N7 Cd2 In2 132.94(8) . . ?
O1 Si1 N1 108.98(15) . . ?
O1 Si1 C13 109.44(18) . . ?
N1 Si1 C13 109.35(19) . . ?
O1 Si1 C14 105.9(2) . . ?
N1 Si1 C14 113.0(2) . . ?
C13 Si1 C14 110.1(2) . . ?
O1 Si2 N2 107.37(15) . . ?
O1 Si2 C16 110.58(18) . . ?
N2 Si2 C16 111.17(18) . . ?
O1 Si2 C15 105.63(18) . . ?
N2 Si2 C15 115.36(18) . . ?
C16 Si2 C15 106.6(2) . . ?
O2 Si3 N5 107.79(15) . . ?
O2 Si3 C64 110.68(17) . . ?
N5 Si3 C64 109.20(18) . . ?
O2 Si3 C65 105.62(18) . . ?
N5 Si3 C65 114.60(18) . . ?
C64 Si3 C65 108.9(2) . . ?
O2 Si4 N6 109.28(15) . . ?
O2 Si4 C66 109.12(17) . . ?
N6 Si4 C66 110.50(18) . . ?
O2 Si4 C67 105.64(18) . . ?
N6 Si4 C67 113.87(18) . . ?
C66 Si4 C67 108.2(2) . . ?
Si1 O1 Si2 140.63(18) . . ?
Si3 O2 Si4 139.70(18) . . ?
C1 N1 Si1 120.7(3) . . ?
C1 N1 In1 117.8(2) . . ?
Si1 N1 In1 120.92(17) . . ?
C17A N2 Si2 118.0(8) . . ?
C17 N2 Si2 121.1(3) . . ?
C17A N2 In1 116.7(8) . . ?
C17 N2 In1 114.0(3) . . ?
Si2 N2 In1 124.19(16) . . ?
C29 N3 C34 118.9(3) . . ?
C29 N3 Cd1 122.7(2) . . ?
C34 N3 Cd1 118.4(2) . . ?
C31 N4 C43 119.3(3) . . ?
C31 N4 Cd1 122.0(2) . . ?
C43 N4 Cd1 118.6(2) . . ?
C52 N5 Si3 122.2(2) . . ?
C52 N5 In2 114.8(2) . . ?
Si3 N5 In2 123.07(17) . . ?
C68 N6 Si4 120.9(2) . . ?
C68 N6 In2 116.4(2) . . ?
Si4 N6 In2 121.88(16) . . ?
C80 N7 C85 118.6(3) . . ?
C80 N7 Cd2 122.2(2) . . ?
C85 N7 Cd2 119.1(2) . . ?
C82 N8 C94 118.9(3) . . ?
C82 N8 Cd2 122.7(3) . . ?
C94 N8 Cd2 118.4(2) . . ?
C2 C1 C6 120.5(4) . . ?
C2 C1 N1 120.2(4) . . ?
C6 C1 N1 119.3(3) . . ?
C3 C2 C1 118.2(4) . . ?
C3 C2 C7 119.9(4) . . ?
C1 C2 C7 121.9(4) . . ?
C4 C3 C2 121.4(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 121.4(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 118.5(4) . . ?
C5 C6 C10 120.1(4) . . ?
C1 C6 C10 121.3(4) . . ?
C2 C7 C8 110.7(4) . . ?
C2 C7 C9 112.9(4) . . ?
C8 C7 C9 110.5(4) . . ?
C2 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
C9 C7 H7 107.5 . . ?
C7 C8 H8C 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8C C8 H8B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
H8C C8 H8A 109.5 . . ?
H8B C8 H8A 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9C C9 H9B 109.5 . . ?
C7 C9 H9A 109.5 . . ?
H9C C9 H9A 109.5 . . ?
H9B C9 H9A 109.5 . . ?
C6 C10 C11 111.0(4) . . ?
C6 C10 C12 113.7(4) . . ?
C11 C10 C12 110.1(4) . . ?
C6 C10 H10 107.2 . . ?
C11 C10 H10 107.2 . . ?
C12 C10 H10 107.2 . . ?
C10 C11 H11C 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11C C11 H11B 109.5 . . ?
C10 C11 H11A 109.5 . . ?
H11C C11 H11A 109.5 . . ?
H11B C11 H11A 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12C C12 H12B 109.5 . . ?
C10 C12 H12A 109.5 . . ?
H12C C12 H12A 109.5 . . ?
H12B C12 H12A 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13C C13 H13B 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15C C15 H15B 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16C C16 H16B 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
H16C C16 H16A 109.5 . . ?
H16B C16 H16A 109.5 . . ?
C18 C17 C22 118.4(7) . . ?
C18 C17 N2 123.2(6) . . ?
C22 C17 N2 118.3(7) . . ?
C19 C18 C17 120.4(9) . . ?
C19 C18 C23 118.3(8) . . ?
C17 C18 C23 121.2(6) . . ?
C20 C19 C18 120.7(8) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 120.2(8) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 120.4(9) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 119.9(8) . . ?
C21 C22 C26 119.4(7) . . ?
C17 C22 C26 120.7(7) . . ?
C18 C23 C24 112.3(6) . . ?
C18 C23 C25 111.9(6) . . ?
C24 C23 C25 110.4(5) . . ?
C18 C23 H23 107.3 . . ?
C24 C23 H23 107.3 . . ?
C25 C23 H23 107.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C28 112.4(7) . . ?
C22 C26 C27 111.4(6) . . ?
C28 C26 C27 111.3(7) . . ?
C22 C26 H26 107.1 . . ?
C28 C26 H26 107.1 . . ?
C27 C26 H26 107.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22A C17A C18A 121(2) . . ?
C22A C17A N2 126.2(16) . . ?
C18A C17A N2 113.0(16) . . ?
C17A C18A C23A 124(2) . . ?
C17A C18A C19A 119(2) . . ?
C23A C18A C19A 116(2) . . ?
C20A C19A C18A 117(2) . . ?
C20A C19A H19A 121.7 . . ?
C18A C19A H19A 121.7 . . ?
C19A C20A C21A 124(3) . . ?
C19A C20A H20A 117.8 . . ?
C21A C20A H20A 117.8 . . ?
C22A C21A C20A 120(2) . . ?
C22A C21A H21A 119.9 . . ?
C20A C21A H21A 119.9 . . ?
C21A C22A C17A 119(2) . . ?
C21A C22A C26A 124(2) . . ?
C17A C22A C26A 117.2(17) . . ?
C18A C23A C24A 113.2(18) . . ?
C18A C23A C25A 113.5(19) . . ?
C24A C23A C25A 107.0(16) . . ?
C18A C23A H23A 107.6 . . ?
C24A C23A H23A 107.6 . . ?
C25A C23A H23A 107.6 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23A C25A H25D 109.5 . . ?
C23A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C23A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C22A C26A C28A 111.2(16) . . ?
C22A C26A C27A 110.2(16) . . ?
C28A C26A C27A 108.1(15) . . ?
C22A C26A H26A 109.1 . . ?
C28A C26A H26A 109.1 . . ?
C27A C26A H26A 109.1 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
N3 C29 C30 124.8(4) . . ?
N3 C29 C32 118.5(3) . . ?
C30 C29 C32 116.7(4) . . ?
C31 C30 C29 133.1(4) . . ?
C31 C30 H30 113.4 . . ?
C29 C30 H30 113.4 . . ?
N4 C31 C30 125.5(4) . . ?
N4 C31 C33 118.1(3) . . ?
C30 C31 C33 116.4(4) . . ?
C29 C32 H32C 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32C C32 H32B 109.5 . . ?
C29 C32 H32A 109.5 . . ?
H32C C32 H32A 109.5 . . ?
H32B C32 H32A 109.5 . . ?
C31 C33 H33C 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33C C33 H33B 109.5 . . ?
C31 C33 H33A 109.5 . . ?
H33C C33 H33A 109.5 . . ?
H33B C33 H33A 109.5 . . ?
C39 C34 C35 120.9(4) . . ?
C39 C34 N3 120.2(4) . . ?
C35 C34 N3 118.9(4) . . ?
C36 C35 C34 118.0(4) . . ?
C36 C35 C40 120.8(4) . . ?
C34 C35 C40 121.1(4) . . ?
C37 C36 C35 122.6(4) . . ?
C37 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C36 C37 C38 118.1(4) . . ?
C36 C37 C41 121.5(4) . . ?
C38 C37 C41 120.4(4) . . ?
C37 C38 C39 121.8(4) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C34 C39 C38 118.6(4) . . ?
C34 C39 C42 120.7(4) . . ?
C38 C39 C42 120.7(4) . . ?
C35 C40 H40C 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40C C40 H40B 109.5 . . ?
C35 C40 H40A 109.5 . . ?
H40C C40 H40A 109.5 . . ?
H40B C40 H40A 109.5 . . ?
C37 C41 H41C 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41C C41 H41B 109.5 . . ?
C37 C41 H41A 109.5 . . ?
H41C C41 H41A 109.5 . . ?
H41B C41 H41A 109.5 . . ?
C39 C42 H42C 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42C C42 H42B 109.5 . . ?
C39 C42 H42A 109.5 . . ?
H42C C42 H42A 109.5 . . ?
H42B C42 H42A 109.5 . . ?
C44 C43 C48 120.1(3) . . ?
C44 C43 N4 120.7(4) . . ?
C48 C43 N4 119.2(4) . . ?
C43 C44 C45 118.8(4) . . ?
C43 C44 C49 121.8(4) . . ?
C45 C44 C49 119.3(4) . . ?
C46 C45 C44 122.1(4) . . ?
C46 C45 H45 119 . . ?
C44 C45 H45 119 . . ?
C45 C46 C47 118.0(4) . . ?
C45 C46 C50 121.6(4) . . ?
C47 C46 C50 120.4(4) . . ?
C46 C47 C48 122.0(4) . . ?
C46 C47 H47 119 . . ?
C48 C47 H47 119 . . ?
C47 C48 C43 119.0(4) . . ?
C47 C48 C51 120.2(4) . . ?
C43 C48 C51 120.9(4) . . ?
C44 C49 H49C 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49C C49 H49B 109.5 . . ?
C44 C49 H49A 109.5 . . ?
H49C C49 H49A 109.5 . . ?
H49B C49 H49A 109.5 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C50 H50D 109.5 . . ?
H50A C50 H50D 141.1 . . ?
H50B C50 H50D 56.3 . . ?
H50C C50 H50D 56.3 . . ?
C46 C50 H50E 109.5 . . ?
H50A C50 H50E 56.3 . . ?
H50B C50 H50E 141.1 . . ?
H50C C50 H50E 56.3 . . ?
H50D C50 H50E 109.5 . . ?
C46 C50 H50F 109.5 . . ?
H50A C50 H50F 56.3 . . ?
H50B C50 H50F 56.3 . . ?
H50C C50 H50F 141.1 . . ?
H50D C50 H50F 109.5 . . ?
H50E C50 H50F 109.5 . . ?
C48 C51 H51C 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51C C51 H51B 109.5 . . ?
C48 C51 H51A 109.5 . . ?
H51C C51 H51A 109.5 . . ?
H51B C51 H51A 109.5 . . ?
C57 C52 C53 119.7(4) . . ?
C57 C52 N5 121.3(4) . . ?
C53 C52 N5 118.9(4) . . ?
C54 C53 C52 118.4(4) . . ?
C54 C53 C58 120.7(4) . . ?
C52 C53 C58 120.8(4) . . ?
C55 C54 C53 121.3(5) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C56 C55 C54 120.2(5) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C57 121.3(5) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 H56 119.3 . . ?
C56 C57 C52 118.9(4) . . ?
C56 C57 C61 119.6(4) . . ?
C52 C57 C61 121.5(4) . . ?
C53 C58 C60 114.3(4) . . ?
C53 C58 C59 110.6(4) . . ?
C60 C58 C59 109.3(4) . . ?
C53 C58 H58 107.5 . . ?
C60 C58 H58 107.5 . . ?
C59 C58 H58 107.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 C62 111.1(4) . . ?
C57 C61 C63 112.2(4) . . ?
C62 C61 C63 111.1(4) . . ?
C57 C61 H61 107.4 . . ?
C62 C61 H61 107.4 . . ?
C63 C61 H61 107.4 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 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 . . ?
Si3 C64 H64A 109.5 . . ?
Si3 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
Si3 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si3 C65 H65A 109.5 . . ?
Si3 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
Si3 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si4 C66 H66A 109.5 . . ?
Si4 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
Si4 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si4 C67 H67A 109.5 . . ?
Si4 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
Si4 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C73 C68 C69 119.8(4) . . ?
C73 C68 N6 120.1(3) . . ?
C69 C68 N6 120.1(3) . . ?
C70 C69 C68 118.4(4) . . ?
C70 C69 C74 120.5(4) . . ?
C68 C69 C74 121.1(4) . . ?
C71 C70 C69 121.8(4) . . ?
C71 C70 H70 119.1 . . ?
C69 C70 H70 119.1 . . ?
C70 C71 C72 119.4(4) . . ?
C70 C71 H71 120.3 . . ?
C72 C71 H71 120.3 . . ?
C71 C72 C73 121.4(4) . . ?
C71 C72 H72 119.3 . . ?
C73 C72 H72 119.3 . . ?
C72 C73 C68 119.1(4) . . ?
C72 C73 C77 119.8(4) . . ?
C68 C73 C77 121.0(4) . . ?
C69 C74 C76 110.6(4) . . ?
C69 C74 C75 114.2(4) . . ?
C76 C74 C75 109.1(4) . . ?
C69 C74 H74 107.6 . . ?
C76 C74 H74 107.6 . . ?
C75 C74 H74 107.6 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C73 C77 C79 110.8(4) . . ?
C73 C77 C78 113.6(4) . . ?
C79 C77 C78 110.4(4) . . ?
C73 C77 H77 107.2 . . ?
C79 C77 H77 107.2 . . ?
C78 C77 H77 107.2 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N7 C80 C81 125.5(3) . . ?
N7 C80 C83 118.7(3) . . ?
C81 C80 C83 115.8(3) . . ?
C80 C81 C82 132.6(4) . . ?
C80 C81 H81 113.7 . . ?
C82 C81 H81 113.7 . . ?
N8 C82 C81 125.1(3) . . ?
N8 C82 C84 118.7(3) . . ?
C81 C82 C84 116.2(3) . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C90 C85 C86 120.4(4) . . ?
C90 C85 N7 120.2(4) . . ?
C86 C85 N7 119.3(3) . . ?
C87 C86 C85 118.6(4) . . ?
C87 C86 C91 120.1(4) . . ?
C85 C86 C91 121.3(4) . . ?
C88 C87 C86 121.9(4) . . ?
C88 C87 H87 119.1 . . ?
C86 C87 H87 119.1 . . ?
C87 C88 C89 118.5(4) . . ?
C87 C88 C92 120.0(4) . . ?
C89 C88 C92 121.5(4) . . ?
C88 C89 C90 121.8(4) . . ?
C88 C89 H89 119.1 . . ?
C90 C89 H89 119.1 . . ?
C89 C90 C85 118.7(4) . . ?
C89 C90 C93 120.5(4) . . ?
C85 C90 C93 120.8(4) . . ?
C86 C91 H91A 109.5 . . ?
C86 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C86 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C88 C92 H92A 109.5 . . ?
C88 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C88 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C99 C94 C95 120.5(4) . . ?
C99 C94 N8 119.1(4) . . ?
C95 C94 N8 120.4(4) . . ?
C96 C95 C94 118.4(4) . . ?
C96 C95 C100 120.6(4) . . ?
C94 C95 C100 121.0(4) . . ?
C97 C96 C95 122.3(4) . . ?
C97 C96 H96 118.8 . . ?
C95 C96 H96 118.8 . . ?
C96 C97 C98 118.4(4) . . ?
C96 C97 C101 121.2(5) . . ?
C98 C97 C101 120.4(5) . . ?
C97 C98 C99 121.6(4) . . ?
C97 C98 H98 119.2 . . ?
C99 C98 H98 119.2 . . ?
C98 C99 C94 118.9(4) . . ?
C98 C99 C102 120.7(4) . . ?
C94 C99 C102 120.5(4) . . ?
C95 C100 H10A 109.5 . . ?
C95 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C95 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C97 C101 H10D 109.5 . . ?
C97 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C97 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C99 C102 H10G 109.5 . . ?
C99 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C99 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C7A C1A C2A 117.0(7) . . ?
C7A C1A C6A 123.0(7) . . ?
C2A C1A C6A 120 . . ?
C3A C2A C1A 120 . . ?
C3A C2A H2A 120 . . ?
C1A C2A H2A 120 . . ?
C2A C3A C4A 120 . . ?
C2A C3A H3A 120 . . ?
C4A C3A H3A 120 . . ?
C3A C4A C5A 120 . . ?
C3A C4A H4A 120 . . ?
C5A C4A H4A 120 . . ?
C6A C5A C4A 120 . . ?
C6A C5A H5A 120 . . ?
C4A C5A H5A 120 . . ?
C5A C6A C1A 120 . . ?
C5A C6A H6A 120 . . ?
C1A C6A H6A 120 . . ?
C1A C7A H7A1 109.5 . . ?
C1A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C1A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C1A C7A H7A4 109.5 . . ?
H7A1 C7A H7A4 141.1 . . ?
H7A2 C7A H7A4 56.3 . . ?
H7A3 C7A H7A4 56.3 . . ?
C1A C7A H7A5 109.5 . . ?
H7A1 C7A H7A5 56.3 . . ?
H7A2 C7A H7A5 141.1 . . ?
H7A3 C7A H7A5 56.3 . . ?
H7A4 C7A H7A5 109.5 . . ?
C1A C7A H7A6 109.5 . . ?
H7A1 C7A H7A6 56.3 . . ?
H7A2 C7A H7A6 56.3 . . ?
H7A3 C7A H7A6 141.1 . . ?
H7A4 C7A H7A6 109.5 . . ?
H7A5 C7A H7A6 109.5 . . ?
C2B C1B C6B 119.5(6) . . ?
C2B C1B C7B 123.3(6) . . ?
C6B C1B C7B 117.2(6) . . ?
C1B C2B C3B 119.9(7) . . ?
C1B C2B H2B 120.1 . . ?
C3B C2B H2B 120.1 . . ?
C4B C3B C2B 119.0(7) . . ?
C4B C3B H3B 120.5 . . ?
C2B C3B H3B 120.5 . . ?
C3B C4B C5B 122.7(7) . . ?
C3B C4B H4B 118.7 . . ?
C5B C4B H4B 118.7 . . ?
C4B C5B C6B 118.0(6) . . ?
C4B C5B H5B 121 . . ?
C6B C5B H5B 121 . . ?
C5B C6B C1B 120.9(6) . . ?
C5B C6B H6B 119.5 . . ?
C1B C6B H6B 119.5 . . ?
C1B C7B H7B1 109.5 . . ?
C1B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C1B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C1B C7B H7B4 109.5 . . ?
H7B1 C7B H7B4 141.1 . . ?
H7B2 C7B H7B4 56.3 . . ?
H7B3 C7B H7B4 56.3 . . ?
C1B C7B H7B5 109.5 . . ?
H7B1 C7B H7B5 56.3 . . ?
H7B2 C7B H7B5 141.1 . . ?
H7B3 C7B H7B5 56.3 . . ?
H7B4 C7B H7B5 109.5 . . ?
C1B C7B H7B6 109.5 . . ?
H7B1 C7B H7B6 56.3 . . ?
H7B2 C7B H7B6 56.3 . . ?
H7B3 C7B H7B6 141.1 . . ?
H7B4 C7B H7B6 109.5 . . ?
H7B5 C7B H7B6 109.5 . . ?
C2C C1C C6C 120 . . ?
C2C C1C C7C 122.2(9) . . ?
C6C C1C C7C 117.8(9) . . ?
C3C C2C C1C 120 . . ?
C3C C2C H2C 120 . . ?
C1C C2C H2C 120 . . ?
C2C C3C C4C 120 . . ?
C2C C3C H3C 120 . . ?
C4C C3C H3C 120 . . ?
C5C C4C C3C 120 . . ?
C5C C4C H4C 120 . . ?
C3C C4C H4C 120 . . ?
C4C C5C C6C 120 . . ?
C4C C5C H5C 120 . . ?
C6C C5C H5C 120 . . ?
C5C C6C C1C 120 . . ?
C5C C6C H6C 120 . . ?
C1C C6C H6C 120 . . ?
C1C C7C H7C1 109.5 . . ?
C1C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
C1C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
C1C C7C H7C4 109.5 . . ?
H7C1 C7C H7C4 141.1 . . ?
H7C2 C7C H7C4 56.3 . . ?
H7C3 C7C H7C4 56.3 . . ?
C1C C7C H7C5 109.5 . . ?
H7C1 C7C H7C5 56.3 . . ?
H7C2 C7C H7C5 141.1 . . ?
H7C3 C7C H7C5 56.3 . . ?
H7C4 C7C H7C5 109.5 . . ?
C1C C7C H7C6 109.5 . . ?
H7C1 C7C H7C6 56.3 . . ?
H7C2 C7C H7C6 56.3 . . ?
H7C3 C7C H7C6 141.1 . . ?
H7C4 C7C H7C6 109.5 . . ?
H7C5 C7C H7C6 109.5 . . ?
C2D C1D C6D 120 . . ?
C2D C1D C7D 128.1(11) . . ?
C6D C1D C7D 111.9(11) . . ?
C1D C2D C3D 120 . . ?
C1D C2D H2D 120 . . ?
C3D C2D H2D 120 . . ?
C2D C3D C4D 120 . . ?
C2D C3D H3D 120 . . ?
C4D C3D H3D 120 . . ?
C5D C4D C3D 120 . . ?
C5D C4D H4D 120 . . ?
C3D C4D H4D 120 . . ?
C4D C5D C6D 120 . . ?
C4D C5D H5D 120 . . ?
C6D C5D H5D 120 . . ?
C5D C6D C1D 120 . . ?
C5D C6D H6D 120 . . ?
C1D C6D H6D 120 . . ?
C1D C7D H7D1 109.5 . . ?
C1D C7D H7D2 109.5 . . ?
H7D1 C7D H7D2 109.5 . . ?
C1D C7D H7D3 109.5 . . ?
H7D1 C7D H7D3 109.5 . . ?
H7D2 C7D H7D3 109.5 . . ?
C1D C7D H7D4 109.5 . . ?
H7D1 C7D H7D4 141.1 . . ?
H7D2 C7D H7D4 56.3 . . ?
H7D3 C7D H7D4 56.3 . . ?
C1D C7D H7D5 109.5 . . ?
H7D1 C7D H7D5 56.3 . . ?
H7D2 C7D H7D5 141.1 . . ?
H7D3 C7D H7D5 56.3 . . ?
H7D4 C7D H7D5 109.5 . . ?
C1D C7D H7D6 109.5 . . ?
H7D1 C7D H7D6 56.3 . . ?
H7D2 C7D H7D6 56.3 . . ?
H7D3 C7D H7D6 141.1 . . ?
H7D4 C7D H7D6 109.5 . . ?
H7D5 C7D H7D6 109.5 . . ?
C2X C1X C6X 120 . . ?
C2X C1X C7X 126.6(7) . . ?
C6X C1X C7X 113.4(7) . . ?
C1X C2X C3X 120 . . ?
C1X C2X H2X 120 . . ?
C3X C2X H2X 120 . . ?
C4X C3X C2X 120 . . ?
C4X C3X H3X 120 . . ?
C2X C3X H3X 120 . . ?
C3X C4X C5X 120 . . ?
C3X C4X H4X 120 . . ?
C5X C4X H4X 120 . . ?
C6X C5X C4X 120 . . ?
C6X C5X H5X 120 . . ?
C4X C5X H5X 120 . . ?
C5X C6X C1X 120 . . ?
C5X C6X H6X 120 . . ?
C1X C6X H6X 120 . . ?
C1X C7X H7X1 109.5 . . ?
C1X C7X H7X2 109.5 . . ?
H7X1 C7X H7X2 109.5 . . ?
C1X C7X H7X3 109.5 . . ?
H7X1 C7X H7X3 109.5 . . ?
H7X2 C7X H7X3 109.5 . . ?
C1X C7X H7X4 109.5 . . ?
H7X1 C7X H7X4 141.1 . . ?
H7X2 C7X H7X4 56.3 . . ?
H7X3 C7X H7X4 56.3 . . ?
C1X C7X H7X5 109.5 . . ?
H7X1 C7X H7X5 56.3 . . ?
H7X2 C7X H7X5 141.1 . . ?
H7X3 C7X H7X5 56.3 . . ?
H7X4 C7X H7X5 109.5 . . ?
C1X C7X H7X6 109.5 . . ?
H7X1 C7X H7X6 56.3 . . ?
H7X2 C7X H7X6 56.3 . . ?
H7X3 C7X H7X6 141.1 . . ?
H7X4 C7X H7X6 109.5 . . ?
H7X5 C7X H7X6 109.5 . . ?
C7Y C1Y C2Y 130.7(12) . . ?
C7Y C1Y C6Y 109.3(12) . . ?
C2Y C1Y C6Y 120 . . ?
C3Y C2Y C1Y 120 . . ?
C3Y C2Y H2Y 120 . . ?
C1Y C2Y H2Y 120 . . ?
C4Y C3Y C2Y 120 . . ?
C4Y C3Y H3Y 120 . . ?
C2Y C3Y H3Y 120 . . ?
C3Y C4Y C5Y 120 . . ?
C3Y C4Y H4Y 120 . . ?
C5Y C4Y H4Y 120 . . ?
C6Y C5Y C4Y 120 . . ?
C6Y C5Y H5Y 120 . . ?
C4Y C5Y H5Y 120 . . ?
C5Y C6Y C1Y 120 . . ?
C5Y C6Y H6Y 120 . . ?
C1Y C6Y H6Y 120 . . ?
C1Y C7Y H7Y1 109.5 . . ?
C1Y C7Y H7Y2 109.5 . . ?
H7Y1 C7Y H7Y2 109.5 . . ?
C1Y C7Y H7Y3 109.5 . . ?
H7Y1 C7Y H7Y3 109.5 . . ?
H7Y2 C7Y H7Y3 109.5 . . ?
C1Y C7Y H7Y4 109.5 . . ?
H7Y1 C7Y H7Y4 141.1 . . ?
H7Y2 C7Y H7Y4 56.3 . . ?
H7Y3 C7Y H7Y4 56.3 . . ?
C1Y C7Y H7Y5 109.5 . . ?
H7Y1 C7Y H7Y5 56.3 . . ?
H7Y2 C7Y H7Y5 141.1 . . ?
H7Y3 C7Y H7Y5 56.3 . . ?
H7Y4 C7Y H7Y5 109.5 . . ?
C1Y C7Y H7Y6 109.5 . . ?
H7Y1 C7Y H7Y6 56.3 . . ?
H7Y2 C7Y H7Y6 56.3 . . ?
H7Y3 C7Y H7Y6 141.1 . . ?
H7Y4 C7Y H7Y6 109.5 . . ?
H7Y5 C7Y H7Y6 109.5 . . ?


####################################################################### 
# 
# 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_Compound-2
_database_code_depnum_ccdc_archive 'CCDC 1923135'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2019-10-17 deposited with the CCDC.	2019-10-21 downloaded from the CCDC.
;

_audit_creation_date             2019-10-17T12:25:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C57 H87 In N4 O Si2 Zn, C7 H8'
_chemical_formula_sum            'C64 H95 In N4 O Si2 Zn'
_chemical_formula_weight         1172.8
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
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                   11.89718(19)
_cell_length_b                   14.8480(2)
_cell_length_c                   35.2391(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6224.97(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    120.00(10)
_cell_measurement_reflns_used    17174
_cell_measurement_theta_min      4.769
_cell_measurement_theta_max      73.436
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2488.0
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 3 -18 0.0817
0 1 -23 0.0464
7 -4 0 0.0944
-7 4 2 0.0996
0 9 4 0.0328
0 -10 -3 0.0332
7 3 2 0.0969
0 -6 19 0.0327
4 6 -12 0.0715
-7 -4 2 0.1118
-6 1 -13 0.0961
2 6 -17 0.0513
4 -2 -18 0.0825
0 6 18 0.034
-3 -2 -21 0.0675
2 9 -8 0.0374
2 -6 16 0.0527
0 -8 12 0.035
0 0 23 0.0312
1 9 10 0.0267


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.125
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      120.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0169002
_diffrn_orient_matrix_ub_12      0.0914144
_diffrn_orient_matrix_ub_13      0.0199577
_diffrn_orient_matrix_ub_21      0.1059886
_diffrn_orient_matrix_ub_22      0.0368725
_diffrn_orient_matrix_ub_23      -0.0196955
_diffrn_orient_matrix_ub_31      -0.072217
_diffrn_orient_matrix_ub_32      0.0326984
_diffrn_orient_matrix_ub_33      -0.0335346
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_number            28052
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         3.7153
_diffrn_reflns_theta_max         68.2445
_diffrn_reflns_theta_full        68.1328
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9709
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_number_total             11059
_reflns_number_gt                10805
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0321P)²+2.7525P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11059
_refine_ls_number_parameters     682
_refine_ls_number_restraints     48
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0669
_refine_ls_wR_factor_gt          0.0664
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.483(4)
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.057

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
In In 0.82003(2) 0.89634(2) 0.11900(2) 0.01144(6) Uani 1 d . .
Zn Zn 0.68801(4) 1.03231(3) 0.12316(2) 0.01194(10) Uani 1 d . .
Si1 Si 0.84862(8) 0.69602(7) 0.08573(3) 0.01329(19) Uani 1 d . .
Si2 Si 1.06976(8) 0.79137(7) 0.10121(3) 0.01322(19) Uani 1 d . .
O O 0.9847(2) 0.70823(19) 0.09091(7) 0.0185(5) Uani 1 d . .
N1 N 0.7819(2) 0.7576(2) 0.12010(9) 0.0135(6) Uani 1 d . .
N2 N 0.9918(2) 0.8888(2) 0.10535(8) 0.0132(6) Uani 1 d . .
N3 N 0.6069(2) 1.1007(2) 0.08388(8) 0.0136(6) Uani 1 d . .
N4 N 0.6160(3) 1.0857(2) 0.16780(8) 0.0138(6) Uani 1 d . .
C1 C 0.7008(3) 0.7196(2) 0.14502(9) 0.0135(7) Uani 1 d . .
C2 C 0.5843(3) 0.7346(3) 0.13958(10) 0.0182(8) Uani 1 d . .
C3 C 0.5076(3) 0.6940(3) 0.16398(11) 0.0224(9) Uani 1 d . .
H3 H 0.4296 0.7051 0.1605 0.027 Uiso 1 calc . .
C4 C 0.5420(4) 0.6381(3) 0.19310(11) 0.0245(9) Uani 1 d . .
H4 H 0.4882 0.6097 0.209 0.029 Uiso 1 calc . .
C5 C 0.6553(3) 0.6241(3) 0.19870(11) 0.0222(9) Uani 1 d . .
H5 H 0.679 0.5864 0.219 0.027 Uiso 1 calc . .
C6 C 0.7359(3) 0.6636(3) 0.17546(11) 0.0178(8) Uani 1 d . .
C7 C 0.5400(3) 0.7895(3) 0.10646(11) 0.0185(8) Uani 1 d . .
H7 H 0.6062 0.8176 0.0935 0.022 Uiso 1 calc . .
C8 C 0.4624(3) 0.8658(3) 0.11908(13) 0.0264(8) Uani 1 d . .
H8A H 0.5039 0.9073 0.1355 0.04 Uiso 1 calc . .
H8B H 0.3985 0.8406 0.1331 0.04 Uiso 1 calc . .
H8C H 0.4348 0.8983 0.0967 0.04 Uiso 1 calc . .
C9 C 0.4821(4) 0.7286(3) 0.07765(12) 0.0288(10) Uani 1 d . .
H9A H 0.4164 0.7002 0.0894 0.043 Uiso 1 calc . .
H9B H 0.5346 0.6819 0.0692 0.043 Uiso 1 calc . .
H9C H 0.4579 0.7645 0.0558 0.043 Uiso 1 calc . .
C10 C 0.8599(3) 0.6500(3) 0.18435(11) 0.0229(9) Uani 1 d . .
H10 H 0.9034 0.6648 0.1609 0.027 Uiso 1 calc . .
C11 C 0.8979(4) 0.7142(4) 0.21536(13) 0.0382(12) Uani 1 d . .
H11A H 0.8517 0.705 0.2381 0.057 Uiso 1 calc . .
H11B H 0.8895 0.7764 0.2065 0.057 Uiso 1 calc . .
H11C H 0.9769 0.7026 0.2215 0.057 Uiso 1 calc . .
C12 C 0.8889(4) 0.5528(4) 0.19550(14) 0.0391(12) Uani 1 d . .
H12A H 0.8546 0.5387 0.2201 0.059 Uiso 1 calc . .
H12B H 0.9707 0.5462 0.1973 0.059 Uiso 1 calc . .
H12C H 0.8599 0.5113 0.1762 0.059 Uiso 1 calc . .
C13 C 0.8133(4) 0.7404(3) 0.03766(10) 0.0248(8) Uani 1 d . .
H13A H 0.8549 0.7064 0.0184 0.037 Uiso 1 calc . .
H13B H 0.8339 0.8042 0.0362 0.037 Uiso 1 calc . .
H13C H 0.7324 0.7338 0.0332 0.037 Uiso 1 calc . .
C14 C 0.8129(4) 0.5738(3) 0.08860(11) 0.0225(8) Uani 1 d . .
H14A H 0.8363 0.55 0.1133 0.034 Uiso 1 calc . .
H14B H 0.852 0.5411 0.0684 0.034 Uiso 1 calc . .
H14C H 0.7315 0.566 0.0856 0.034 Uiso 1 calc . .
C15 C 1.1788(4) 0.7991(3) 0.06352(10) 0.0228(8) Uani 1 d . .
H15A H 1.1424 0.8015 0.0386 0.034 Uiso 1 calc . .
H15B H 1.2279 0.7462 0.0648 0.034 Uiso 1 calc . .
H15C H 1.2237 0.8537 0.0673 0.034 Uiso 1 calc . .
C16 C 1.1451(3) 0.7579(3) 0.14543(11) 0.0227(8) Uani 1 d . .
H16A H 1.1835 0.7003 0.1413 0.034 Uiso 1 calc . .
H16B H 1.0909 0.7515 0.1662 0.034 Uiso 1 calc . .
H16C H 1.2005 0.8042 0.152 0.034 Uiso 1 calc . .
C17 C 1.0440(3) 0.9747(3) 0.10370(10) 0.0152(7) Uani 1 d . .
C18 C 1.0593(3) 1.0193(3) 0.06845(11) 0.0194(8) Uani 1 d . .
C19 C 1.1024(4) 1.1058(4) 0.06773(12) 0.0301(9) Uani 1 d . .
H19 H 1.1116 1.1355 0.044 0.036 Uiso 1 calc . .
C20 C 1.1327(4) 1.1504(3) 0.10097(15) 0.0335(11) Uani 1 d . .
H20 H 1.1611 1.2101 0.1 0.04 Uiso 1 calc . .
C21 C 1.1209(4) 1.1068(3) 0.13521(12) 0.0279(9) Uani 1 d . .
H21 H 1.142 1.137 0.1579 0.033 Uiso 1 calc . .
C22 C 1.0786(3) 1.0191(3) 0.13733(11) 0.0189(8) Uani 1 d . .
C23 C 1.0224(3) 0.9743(3) 0.03152(10) 0.0211(8) Uani 1 d . .
H23 H 1.0153 0.9083 0.0366 0.025 Uiso 1 calc . .
C24 C 0.9074(4) 1.0081(4) 0.01891(14) 0.0372(12) Uani 1 d . .
H24A H 0.912 1.0725 0.013 0.056 Uiso 1 calc . .
H24B H 0.8529 0.9987 0.0394 0.056 Uiso 1 calc . .
H24C H 0.8834 0.9749 -0.0037 0.056 Uiso 1 calc . .
C25 C 1.1092(4) 0.9860(4) -0.00034(12) 0.0360(12) Uani 1 d . .
H25A H 1.1826 0.9643 0.0084 0.054 Uiso 1 calc . .
H25B H 1.1148 1.0499 -0.0071 0.054 Uiso 1 calc . .
H25C H 1.0855 0.9514 -0.0226 0.054 Uiso 1 calc . .
C26 C 1.0699(4) 0.9746(3) 0.17623(10) 0.0218(8) Uani 1 d . .
H26 H 1.0463 0.9107 0.1722 0.026 Uiso 1 calc . .
C27 C 0.9823(4) 1.0191(4) 0.20172(12) 0.0307(10) Uani 1 d . .
H27A H 0.9087 1.0172 0.1892 0.046 Uiso 1 calc . .
H27B H 1.0035 1.0819 0.2063 0.046 Uiso 1 calc . .
H27C H 0.9783 0.9868 0.2259 0.046 Uiso 1 calc . .
C28 C 1.1854(4) 0.9731(3) 0.19628(12) 0.0310(9) Uani 1 d . .
H28A H 1.2072 1.0347 0.203 0.047 Uiso 1 calc . .
H28B H 1.2418 0.9473 0.1792 0.047 Uiso 1 calc . .
H28C H 1.1804 0.9364 0.2193 0.047 Uiso 1 calc . .
C29 C 0.5091(3) 1.1394(3) 0.09284(11) 0.0157(7) Uani 1 d . .
C30 C 0.4637(3) 1.1419(3) 0.12946(10) 0.0174(8) Uani 1 d . .
H30 H 0.3861 1.1566 0.1309 0.021 Uiso 1 calc . .
C31 C 0.5162(3) 1.1260(3) 0.16414(10) 0.0165(8) Uani 1 d . .
C32 C 0.4415(3) 1.1906(3) 0.06330(11) 0.0220(8) Uani 1 d . .
H32A H 0.4587 1.1669 0.038 0.033 Uiso 1 calc . .
H32B H 0.4611 1.2547 0.0644 0.033 Uiso 1 calc . .
H32C H 0.3611 1.1832 0.0685 0.033 Uiso 1 calc . .
C33 C 0.4558(4) 1.1617(3) 0.19877(11) 0.0261(9) Uani 1 d . .
H33A H 0.4778 1.2245 0.2031 0.039 Uiso 1 calc . .
H33B H 0.476 1.1253 0.2209 0.039 Uiso 1 calc . .
H33C H 0.3744 1.1585 0.1947 0.039 Uiso 1 calc . .
C34 C 0.6485(3) 1.1169(3) 0.04573(10) 0.0159(7) Uani 1 d . .
C35 C 0.6173(3) 1.0575(3) 0.01653(10) 0.0174(8) Uani 1 d . .
C36 C 0.6459(3) 1.0820(3) -0.02061(11) 0.0239(9) Uani 1 d . .
H36 H 0.6245 1.0438 -0.041 0.029 Uiso 1 calc . .
C37 C 0.7041(4) 1.1598(3) -0.02825(11) 0.0267(9) Uani 1 d . .
H37 H 0.7188 1.1767 -0.0538 0.032 Uiso 1 calc . .
C38 C 0.7412(4) 1.2135(3) 0.00135(12) 0.0247(9) Uani 1 d . .
H38 H 0.7846 1.2656 -0.0041 0.03 Uiso 1 calc . .
C39 C 0.7162(3) 1.1925(3) 0.03891(11) 0.0192(8) Uani 1 d . .
C40 C 0.5565(3) 0.9699(3) 0.02413(10) 0.0193(8) Uani 1 d . .
H40 H 0.5762 0.9505 0.0505 0.023 Uiso 1 calc . .
C41 C 0.5936(4) 0.8950(3) -0.00282(11) 0.0272(9) Uani 1 d . .
H41A H 0.6759 0.8926 -0.0036 0.041 Uiso 1 calc . .
H41B H 0.5645 0.9073 -0.0283 0.041 Uiso 1 calc . .
H41C H 0.5642 0.8372 0.0062 0.041 Uiso 1 calc . .
C42 C 0.4275(4) 0.9799(3) 0.02230(13) 0.0269(9) Uani 1 d . .
H42A H 0.4064 1.0089 -0.0016 0.04 Uiso 1 calc . .
H42B H 0.4017 1.0169 0.0436 0.04 Uiso 1 calc . .
H42C H 0.3925 0.9203 0.0238 0.04 Uiso 1 calc . .
C43 C 0.7643(4) 1.2490(3) 0.07115(12) 0.0220(8) Uani 1 d . .
H43 H 0.777 1.2075 0.0931 0.026 Uiso 1 calc . .
C44 C 0.8799(5) 1.2914(4) 0.06093(17) 0.0456(13) Uani 1 d . .
H44A H 0.9168 1.3127 0.0841 0.068 Uiso 1 calc . .
H44B H 0.8684 1.3422 0.0436 0.068 Uiso 1 calc . .
H44C H 0.9273 1.2461 0.0486 0.068 Uiso 1 calc . .
C45 C 0.6870(5) 1.3228(3) 0.08477(14) 0.0395(11) Uani 1 d . .
H45A H 0.6194 1.296 0.0959 0.059 Uiso 1 calc . .
H45B H 0.6658 1.3611 0.0633 0.059 Uiso 1 calc . .
H45C H 0.7257 1.3591 0.1039 0.059 Uiso 1 calc . .
C46 C 0.6711(3) 1.0921(3) 0.20418(9) 0.0152(7) Uani 1 d . .
C47 C 0.6671(3) 1.0190(3) 0.22947(10) 0.0152(7) Uani 1 d . .
C48 C 0.7191(4) 1.0294(3) 0.26489(10) 0.0212(8) Uani 1 d . .
H48 H 0.7176 0.981 0.2825 0.025 Uiso 1 calc . .
C49 C 0.7723(3) 1.1084(3) 0.27471(10) 0.0249(8) Uani 1 d . .
H49 H 0.8052 1.1146 0.2991 0.03 Uiso 1 calc . .
C50 C 0.7779(4) 1.1784(3) 0.24925(11) 0.0235(9) Uani 1 d . .
H50 H 0.8159 1.2321 0.2562 0.028 Uiso 1 calc . .
C51 C 0.7287(4) 1.1721(3) 0.21331(11) 0.0203(8) Uani 1 d . .
C52 C 0.6103(4) 0.9311(3) 0.21893(11) 0.0204(8) Uani 1 d . .
H52 H 0.6295 0.9187 0.1918 0.024 Uiso 1 calc . .
C53 C 0.6521(5) 0.8517(4) 0.24183(16) 0.0435(13) Uani 1 d . .
H53A H 0.6289 0.8587 0.2684 0.065 Uiso 1 calc . .
H53B H 0.7343 0.849 0.2404 0.065 Uiso 1 calc . .
H53C H 0.6202 0.796 0.2315 0.065 Uiso 1 calc . .
C54 C 0.4823(4) 0.9354(4) 0.22144(15) 0.0390(12) Uani 1 d . .
H54A H 0.46 0.9496 0.2475 0.059 Uiso 1 calc . .
H54B H 0.4505 0.877 0.2141 0.059 Uiso 1 calc . .
H54C H 0.4542 0.9822 0.2043 0.059 Uiso 1 calc . .
C55 C 0.7418(4) 1.2487(3) 0.18522(12) 0.0249(9) Uani 1 d . .
H55 H 0.698 1.2321 0.162 0.03 Uiso 1 calc . .
C56 C 0.8632(5) 1.2591(5) 0.17333(18) 0.0540(18) Uani 1 d . .
H56A H 0.8903 1.2023 0.1626 0.081 Uiso 1 calc . .
H56B H 0.9088 1.2751 0.1955 0.081 Uiso 1 calc . .
H56C H 0.8691 1.3068 0.1542 0.081 Uiso 1 calc . .
C57 C 0.6926(7) 1.3376(3) 0.20036(16) 0.0523(16) Uani 1 d . .
H57A H 0.6995 1.3844 0.1809 0.078 Uiso 1 calc . .
H57B H 0.7339 1.3561 0.2231 0.078 Uiso 1 calc . .
H57C H 0.6131 1.329 0.2067 0.078 Uiso 1 calc . .
C58 C 1.3390(6) 0.4533(4) 0.12277(16) 0.0482(13) Uani 1 d . .
C59 C 1.2540(5) 0.5121(4) 0.11365(16) 0.0432(13) Uani 1 d . .
H59 H 1.272 0.5649 0.0997 0.052 Uiso 1 calc . .
C60 C 1.1454(6) 0.4978(5) 0.1238(2) 0.0578(16) Uani 1 d . .
H60 H 1.0886 0.5398 0.1171 0.069 Uiso 1 calc . .
C61 C 1.1193(8) 0.4209(6) 0.1440(2) 0.086(3) Uani 1 d . .
H61 H 1.0439 0.4088 0.1513 0.103 Uiso 1 calc . .
C62 C 1.2060(11) 0.3608(5) 0.15352(19) 0.088(3) Uani 1 d . .
H62 H 1.1892 0.308 0.1676 0.105 Uiso 1 calc . .
C63 C 1.3127(9) 0.3775(4) 0.14284(15) 0.0649(19) Uani 1 d . .
H63 H 1.3704 0.336 0.1493 0.078 Uiso 1 calc . .
C64 C 1.4590(7) 0.4718(6) 0.1103(3) 0.090(3) Uani 1 d . .
H64A H 1.4671 0.4573 0.0833 0.134 Uiso 1 calc . .
H64B H 1.5107 0.4345 0.1252 0.134 Uiso 1 calc . .
H64C H 1.4766 0.5355 0.1144 0.134 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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.

 The molecule is a racemic twin and was refined with the TWIN command, giving
 a BASF of 0.48

;
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
In N2 2.103(3) . ?
In N1 2.109(3) . ?
In Zn 2.5622(5) . ?
Zn N4 1.958(3) . ?
Zn N3 1.969(3) . ?
Si1 O 1.639(3) . ?
Si1 N1 1.713(3) . ?
Si1 C13 1.866(4) . ?
Si1 C14 1.867(4) . ?
Si2 O 1.637(3) . ?
Si2 N2 1.724(3) . ?
Si2 C15 1.860(4) . ?
Si2 C16 1.865(4) . ?
N1 C1 1.422(4) . ?
N2 C17 1.420(5) . ?
N3 C29 1.336(5) . ?
N3 C34 1.453(4) . ?
N4 C31 1.337(5) . ?
N4 C46 1.443(4) . ?
C1 C2 1.416(5) . ?
C1 C6 1.420(5) . ?
C2 C3 1.391(6) . ?
C2 C7 1.518(5) . ?
C3 C4 1.382(6) . ?
C3 H3 0.95 . ?
C4 C5 1.378(6) . ?
C4 H4 0.95 . ?
C5 C6 1.391(6) . ?
C5 H5 0.95 . ?
C6 C10 1.522(5) . ?
C7 C9 1.525(6) . ?
C7 C8 1.527(6) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.519(7) . ?
C10 C12 1.535(7) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C22 1.417(5) . ?
C17 C18 1.420(5) . ?
C18 C19 1.384(7) . ?
C18 C23 1.527(6) . ?
C19 C20 1.392(7) . ?
C19 H19 0.95 . ?
C20 C21 1.376(7) . ?
C20 H20 0.95 . ?
C21 C22 1.398(6) . ?
C21 H21 0.95 . ?
C22 C26 1.526(5) . ?
C23 C24 1.523(6) . ?
C23 C25 1.535(5) . ?
C23 H23 1 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C27 1.527(6) . ?
C26 C28 1.544(6) . ?
C26 H26 1 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C30 1.399(5) . ?
C29 C32 1.519(5) . ?
C30 C31 1.393(5) . ?
C30 H30 0.95 . ?
C31 C33 1.512(5) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 C39 1.401(6) . ?
C34 C35 1.405(5) . ?
C35 C36 1.400(5) . ?
C35 C40 1.513(6) . ?
C36 C37 1.373(6) . ?
C36 H36 0.95 . ?
C37 C38 1.385(7) . ?
C37 H37 0.95 . ?
C38 C39 1.392(5) . ?
C38 H38 0.95 . ?
C39 C43 1.524(6) . ?
C40 C41 1.527(6) . ?
C40 C42 1.543(6) . ?
C40 H40 1 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 C45 1.508(7) . ?
C43 C44 1.555(6) . ?
C43 H43 1 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 C47 1.405(5) . ?
C46 C51 1.410(6) . ?
C47 C48 1.402(5) . ?
C47 C52 1.515(5) . ?
C48 C49 1.377(7) . ?
C48 H48 0.95 . ?
C49 C50 1.374(7) . ?
C49 H49 0.95 . ?
C50 C51 1.398(6) . ?
C50 H50 0.95 . ?
C51 C55 1.515(6) . ?
C52 C53 1.513(6) . ?
C52 C54 1.526(7) . ?
C52 H52 1 . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C55 C56 1.512(7) . ?
C55 C57 1.540(7) . ?
C55 H55 1 . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
C58 C63 1.365(9) . ?
C58 C59 1.374(8) . ?
C58 C64 1.519(11) . ?
C59 C60 1.356(9) . ?
C59 H59 0.95 . ?
C60 C61 1.381(12) . ?
C60 H60 0.95 . ?
C61 C62 1.404(14) . ?
C61 H61 0.95 . ?
C62 C63 1.347(13) . ?
C62 H62 0.95 . ?
C63 H63 0.95 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?

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 In N1 99.27(12) . . ?
N2 In Zn 130.62(9) . . ?
N1 In Zn 129.53(8) . . ?
N4 Zn N3 98.16(13) . . ?
N4 Zn In 129.25(9) . . ?
N3 Zn In 131.79(9) . . ?
O Si1 N1 108.64(14) . . ?
O Si1 C13 106.55(18) . . ?
N1 Si1 C13 110.43(17) . . ?
O Si1 C14 109.06(18) . . ?
N1 Si1 C14 112.05(17) . . ?
C13 Si1 C14 109.94(19) . . ?
O Si2 N2 108.57(15) . . ?
O Si2 C15 108.64(17) . . ?
N2 Si2 C15 112.58(17) . . ?
O Si2 C16 106.33(18) . . ?
N2 Si2 C16 114.30(17) . . ?
C15 Si2 C16 106.11(19) . . ?
Si2 O Si1 135.96(18) . . ?
C1 N1 Si1 122.6(2) . . ?
C1 N1 In 123.1(2) . . ?
Si1 N1 In 114.13(15) . . ?
C17 N2 Si2 121.0(2) . . ?
C17 N2 In 112.8(2) . . ?
Si2 N2 In 125.95(18) . . ?
C29 N3 C34 116.4(3) . . ?
C29 N3 Zn 118.8(2) . . ?
C34 N3 Zn 124.7(2) . . ?
C31 N4 C46 117.3(3) . . ?
C31 N4 Zn 119.5(2) . . ?
C46 N4 Zn 122.8(2) . . ?
C2 C1 C6 118.8(3) . . ?
C2 C1 N1 121.2(3) . . ?
C6 C1 N1 120.0(3) . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 C7 118.7(3) . . ?
C1 C2 C7 121.9(3) . . ?
C4 C3 C2 121.7(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 119.3(4) . . ?
C5 C6 C10 119.4(3) . . ?
C1 C6 C10 121.2(4) . . ?
C2 C7 C9 110.5(4) . . ?
C2 C7 C8 112.6(3) . . ?
C9 C7 C8 111.1(3) . . ?
C2 C7 H7 107.5 . . ?
C9 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C6 110.7(4) . . ?
C11 C10 C12 109.9(4) . . ?
C6 C10 C12 113.3(4) . . ?
C11 C10 H10 107.6 . . ?
C6 C10 H10 107.6 . . ?
C12 C10 H10 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 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 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 . . ?
C22 C17 C18 118.5(4) . . ?
C22 C17 N2 120.7(3) . . ?
C18 C17 N2 120.7(3) . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 C23 119.8(4) . . ?
C17 C18 C23 120.3(4) . . ?
C18 C19 C20 121.4(4) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 119.2(4) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 121.4(4) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C17 119.6(4) . . ?
C21 C22 C26 118.4(4) . . ?
C17 C22 C26 122.0(4) . . ?
C24 C23 C18 111.2(4) . . ?
C24 C23 C25 110.7(4) . . ?
C18 C23 C25 112.4(4) . . ?
C24 C23 H23 107.4 . . ?
C18 C23 H23 107.4 . . ?
C25 C23 H23 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C27 112.8(4) . . ?
C22 C26 C28 111.0(3) . . ?
C27 C26 C28 110.2(3) . . ?
C22 C26 H26 107.6 . . ?
C27 C26 H26 107.6 . . ?
C28 C26 H26 107.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 124.4(3) . . ?
N3 C29 C32 121.0(3) . . ?
C30 C29 C32 114.5(3) . . ?
C31 C30 C29 129.2(4) . . ?
C31 C30 H30 115.4 . . ?
C29 C30 H30 115.4 . . ?
N4 C31 C30 124.0(3) . . ?
N4 C31 C33 120.1(3) . . ?
C30 C31 C33 115.8(4) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 121.9(3) . . ?
C39 C34 N3 119.1(3) . . ?
C35 C34 N3 118.9(3) . . ?
C36 C35 C34 117.2(4) . . ?
C36 C35 C40 120.3(4) . . ?
C34 C35 C40 122.5(3) . . ?
C37 C36 C35 121.6(4) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C36 C37 C38 119.8(4) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C37 C38 C39 121.3(4) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C38 C39 C34 117.7(4) . . ?
C38 C39 C43 120.4(4) . . ?
C34 C39 C43 121.9(3) . . ?
C35 C40 C41 112.2(3) . . ?
C35 C40 C42 112.6(4) . . ?
C41 C40 C42 109.4(3) . . ?
C35 C40 H40 107.5 . . ?
C41 C40 H40 107.5 . . ?
C42 C40 H40 107.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C43 C39 114.1(4) . . ?
C45 C43 C44 108.6(4) . . ?
C39 C43 C44 112.5(4) . . ?
C45 C43 H43 107.1 . . ?
C39 C43 H43 107.1 . . ?
C44 C43 H43 107.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 121.5(3) . . ?
C47 C46 N4 119.8(3) . . ?
C51 C46 N4 118.6(3) . . ?
C48 C47 C46 117.7(4) . . ?
C48 C47 C52 120.7(4) . . ?
C46 C47 C52 121.6(3) . . ?
C49 C48 C47 121.4(4) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C50 C49 C48 120.1(3) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C49 C50 C51 121.4(4) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.3 . . ?
C50 C51 C46 117.8(4) . . ?
C50 C51 C55 120.0(4) . . ?
C46 C51 C55 122.2(3) . . ?
C53 C52 C47 113.2(4) . . ?
C53 C52 C54 109.2(4) . . ?
C47 C52 C54 113.3(4) . . ?
C53 C52 H52 106.9 . . ?
C47 C52 H52 106.9 . . ?
C54 C52 H52 106.9 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C51 110.8(4) . . ?
C56 C55 C57 111.8(5) . . ?
C51 C55 C57 112.2(4) . . ?
C56 C55 H55 107.2 . . ?
C51 C55 H55 107.2 . . ?
C57 C55 H55 107.2 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C63 C58 C59 118.5(7) . . ?
C63 C58 C64 120.9(7) . . ?
C59 C58 C64 120.6(6) . . ?
C60 C59 C58 122.7(6) . . ?
C60 C59 H59 118.7 . . ?
C58 C59 H59 118.7 . . ?
C59 C60 C61 118.6(7) . . ?
C59 C60 H60 120.7 . . ?
C61 C60 H60 120.7 . . ?
C60 C61 C62 118.9(7) . . ?
C60 C61 H61 120.6 . . ?
C62 C61 H61 120.6 . . ?
C63 C62 C61 120.6(7) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C62 C63 C58 120.8(7) . . ?
C62 C63 H63 119.6 . . ?
C58 C63 H63 119.6 . . ?
C58 C64 H64A 109.5 . . ?
C58 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C58 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?


####################################################################### 
# 
# 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_Compound-4
_database_code_depnum_ccdc_archive 'CCDC 1897684'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2019-10-17 deposited with the CCDC.	2019-10-21 downloaded from the CCDC.
;

_audit_creation_date             2019-10-17T12:38:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C60 H86 In N7 O Si2 Zn'
_chemical_formula_sum            'C60 H86 In N7 O Si2 Zn'
_chemical_formula_weight         1157.72

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
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'
'-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                   20.3308(5)
_cell_length_b                   18.3808(3)
_cell_length_c                   32.6320(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12194.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    119.99(10)
_cell_measurement_reflns_used    10804
_cell_measurement_theta_min      4.35
_cell_measurement_theta_max      73.162
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.071
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4880.0
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 -9 -6 0.057
4 -10 -8 0.0559
-10 -7 -7 0.03
4 11 6 0.0804
2 0 -21 0.0409
-3 -9 -13 0.0507
-4 -4 19 0.0228
5 10 -9 0.0757
4 5 -18 0.0556
-2 1 21 0.0315
7 -2 17 0.0367
7 5 16 0.0407
-7 -2 -17 0.0502
12 -2 -7 0.0741
9 9 5 0.0535
5 10 8 0.0675
13 -1 6 0.0625
-10 -6 9 0.0281
-13 2 -5 0.1115
-4 11 5 0.1266
7 7 -12 0.0569
6 10 -3 0.0654
-1 6 18 0.0623
4 2 20 0.0285


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.201
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      119.99(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.010774
_diffrn_orient_matrix_ub_12      0.0384312
_diffrn_orient_matrix_ub_13      -0.0414329
_diffrn_orient_matrix_ub_21      -0.0722536
_diffrn_orient_matrix_ub_22      0.014443
_diffrn_orient_matrix_ub_23      0.0116123
_diffrn_orient_matrix_ub_31      0.0200297
_diffrn_orient_matrix_ub_32      0.0730429
_diffrn_orient_matrix_ub_33      0.019498
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_number            47949
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.5132
_diffrn_reflns_theta_max         66.6006
_diffrn_reflns_theta_full        66.4915
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_number_total             10755
_reflns_number_gt                7988
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0551P)²+32.1014P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10755
_refine_ls_number_parameters     690
_refine_ls_number_restraints     2
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1394
_refine_ls_wR_factor_gt          0.1234
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.693
_refine_diff_density_min         -1.647
_refine_diff_density_rms         0.083

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
In In 0.10180(2) 0.25829(2) 0.36424(2) 0.02851(10) Uani 1 d . .
Zn Zn -0.09422(3) 0.23516(3) 0.36864(2) 0.03879(16) Uani 1 d . .
Si2 Si 0.17980(9) 0.12023(9) 0.39782(5) 0.0381(5) Uani 0.802(4) d A 1
O1 O 0.1756(4) 0.1209(3) 0.34766(16) 0.0657(18) Uani 0.802(4) d A 1
C14 C 0.2809(5) 0.1707(7) 0.2937(5) 0.135(7) Uani 0.802(4) d A 1
H14A H 0.2882 0.1961 0.2677 0.203 Uiso 0.802(4) calc A 1
H14B H 0.302 0.1979 0.316 0.203 Uiso 0.802(4) calc A 1
H14C H 0.3 0.1218 0.2922 0.203 Uiso 0.802(4) calc A 1
C15 C 0.1326(4) 0.0368(4) 0.4132(4) 0.088(3) Uani 0.802(4) d A 1
H15A H 0.1327 0.0323 0.4431 0.132 Uiso 0.802(4) calc A 1
H15B H 0.0872 0.0408 0.4034 0.132 Uiso 0.802(4) calc A 1
H15C H 0.1533 -0.0063 0.4011 0.132 Uiso 0.802(4) calc A 1
C16 C 0.2623(4) 0.1068(6) 0.4175(4) 0.077(3) Uani 0.802(4) d A 1
H16A H 0.2612 0.107 0.4476 0.115 Uiso 0.802(4) calc A 1
H16B H 0.2795 0.06 0.4078 0.115 Uiso 0.802(4) calc A 1
H16C H 0.2909 0.1462 0.4079 0.115 Uiso 0.802(4) calc A 1
Si2A Si 0.2334(3) 0.1628(3) 0.3871(2) 0.0331(18) Uiso 0.198(4) d A 2
O1A O 0.2185(7) 0.1394(7) 0.3476(4) 0.013(3) Uiso 0.198(4) d A 2
C14A C 0.2672(11) 0.1835(17) 0.2710(8) 0.040(7) Uiso 0.198(4) d A 2
H14D H 0.2529 0.1987 0.2436 0.06 Uiso 0.198(4) calc A 2
H14E H 0.2931 0.2225 0.2836 0.06 Uiso 0.198(4) calc A 2
H14F H 0.2943 0.1396 0.2687 0.06 Uiso 0.198(4) calc A 2
C15A C 0.240(3) 0.085(3) 0.4292(18) 0.090(18) Uiso 0.198(4) d A 2
H15D H 0.2504 0.1069 0.4558 0.134 Uiso 0.198(4) calc A 2
H15E H 0.1976 0.0595 0.4311 0.134 Uiso 0.198(4) calc A 2
H15F H 0.2744 0.0507 0.4214 0.134 Uiso 0.198(4) calc A 2
C16A C 0.3115(11) 0.2135(12) 0.3780(7) 0.031(5) Uiso 0.198(4) d A 2
H16D H 0.3277 0.2332 0.4041 0.046 Uiso 0.198(4) calc A 2
H16E H 0.3444 0.1804 0.3665 0.046 Uiso 0.198(4) calc A 2
H16F H 0.3034 0.2534 0.3588 0.046 Uiso 0.198(4) calc A 2
Si1 Si 0.19326(9) 0.16385(8) 0.30353(5) 0.0557(4) Uani 1 d . .
C13 C 0.1543(4) 0.0974(4) 0.2671(3) 0.087(3) Uani 1 d . .
H13A H 0.1421 0.1226 0.2418 0.131 Uiso 1 calc . .
H13B H 0.1855 0.0584 0.2609 0.131 Uiso 1 calc . .
H13C H 0.1148 0.0766 0.2798 0.131 Uiso 1 calc . .
N1 N 0.1522(2) 0.2440(2) 0.30881(12) 0.0365(9) Uani 1 d . .
N2 N 0.1452(3) 0.2022(2) 0.41161(15) 0.0558(13) Uani 1 d . .
N3 N 0.05279(19) 0.3655(2) 0.37758(13) 0.0369(9) Uani 1 d . .
N4 N -0.00592(19) 0.3379(2) 0.37621(13) 0.0368(9) Uani 1 d . .
N5 N -0.00556(18) 0.2688(2) 0.36691(13) 0.0349(9) Uani 1 d . .
N6 N -0.1401(2) 0.1445(2) 0.36095(14) 0.0430(10) Uani 1 d . .
N7 N -0.1678(2) 0.3017(2) 0.37303(14) 0.0427(10) Uani 1 d . .
C1 C 0.1527(2) 0.3010(2) 0.27875(15) 0.0345(10) Uani 1 d . .
C2 C 0.1058(2) 0.3026(2) 0.24723(16) 0.0378(11) Uani 1 d . .
C3 C 0.1062(3) 0.3600(3) 0.21950(16) 0.0448(12) Uani 1 d . .
H3 H 0.074 0.3612 0.1984 0.054 Uiso 1 calc . .
C4 C 0.1523(3) 0.4155(3) 0.22170(18) 0.0524(14) Uani 1 d . .
H4 H 0.152 0.454 0.2023 0.063 Uiso 1 calc . .
C5 C 0.1988(3) 0.4136(3) 0.25261(18) 0.0514(14) Uani 1 d . .
H5 H 0.2305 0.4514 0.2542 0.062 Uiso 1 calc . .
C6 C 0.2002(3) 0.3580(3) 0.28136(17) 0.0426(11) Uani 1 d . .
C7 C 0.0526(3) 0.2459(3) 0.24282(16) 0.0428(11) Uani 1 d . .
H7 H 0.0607 0.2075 0.2639 0.051 Uiso 1 calc . .
C8 C 0.0538(4) 0.2091(3) 0.2003(2) 0.0640(17) Uani 1 d . .
H8A H 0.0441 0.2453 0.1791 0.096 Uiso 1 calc . .
H8B H 0.0207 0.1703 0.1994 0.096 Uiso 1 calc . .
H8C H 0.0975 0.1883 0.1954 0.096 Uiso 1 calc . .
C9 C -0.0145(3) 0.2799(3) 0.2518(2) 0.0583(16) Uani 1 d . .
H9A H -0.0144 0.3006 0.2795 0.087 Uiso 1 calc . .
H9B H -0.0487 0.2425 0.2498 0.087 Uiso 1 calc . .
H9C H -0.0234 0.3185 0.2318 0.087 Uiso 1 calc . .
C10 C 0.2492(3) 0.3622(4) 0.31635(18) 0.0541(14) Uani 1 d . .
H10 H 0.2459 0.3156 0.3321 0.065 Uiso 1 calc . .
C11 C 0.2320(4) 0.4240(4) 0.3458(2) 0.078(2) Uani 1 d . .
H11A H 0.2326 0.4704 0.3309 0.118 Uiso 1 calc . .
H11B H 0.2643 0.4255 0.368 0.118 Uiso 1 calc . .
H11C H 0.188 0.4159 0.3572 0.118 Uiso 1 calc . .
C12 C 0.3201(3) 0.3691(5) 0.3011(2) 0.074(2) Uani 1 d . .
H12A H 0.3291 0.3306 0.281 0.111 Uiso 1 calc . .
H12B H 0.3504 0.3642 0.3242 0.111 Uiso 1 calc . .
H12C H 0.3262 0.4167 0.2881 0.111 Uiso 1 calc . .
C17 C 0.1392(3) 0.2190(3) 0.45443(16) 0.0461(13) Uani 1 d . .
C18 C 0.0849(3) 0.1919(3) 0.47757(18) 0.0521(14) Uani 1 d . .
C19 C 0.0830(3) 0.2039(3) 0.5193(2) 0.0548(15) Uani 1 d . .
H19 H 0.0474 0.1851 0.5349 0.066 Uiso 1 calc . .
C20 C 0.1310(3) 0.2422(3) 0.53833(17) 0.0477(12) Uani 1 d . .
H20 H 0.1304 0.2472 0.5673 0.057 Uiso 1 calc . .
C21 C 0.1805(3) 0.2738(3) 0.51606(17) 0.0453(12) Uani 1 d . .
H21 H 0.212 0.3027 0.53 0.054 Uiso 1 calc . .
C22 C 0.1866(3) 0.2653(3) 0.47394(15) 0.0418(11) Uani 1 d . .
C23 C 0.0242(4) 0.1530(3) 0.4587(2) 0.0647(18) Uani 1 d . .
H23 H 0.0332 0.1431 0.4291 0.078 Uiso 1 calc . .
C24 C -0.0364(3) 0.2013(5) 0.4619(2) 0.081(2) Uani 1 d . .
H24A H -0.0477 0.2083 0.4908 0.122 Uiso 1 calc . .
H24B H -0.0734 0.178 0.4477 0.122 Uiso 1 calc . .
H24C H -0.0273 0.2485 0.4493 0.122 Uiso 1 calc . .
C25 C 0.0111(5) 0.0804(4) 0.4805(3) 0.105(3) Uani 1 d . .
H25A H 0.0041 0.0892 0.5098 0.157 Uiso 1 calc . .
H25B H 0.0491 0.0482 0.4769 0.157 Uiso 1 calc . .
H25C H -0.028 0.0574 0.4688 0.157 Uiso 1 calc . .
C26 C 0.2374(3) 0.3077(4) 0.4510(2) 0.0654(18) Uani 1 d . .
H26 H 0.2365 0.2928 0.4215 0.079 Uiso 1 calc . .
C27 C 0.2224(4) 0.3895(4) 0.4540(3) 0.089(3) Uani 1 d . .
H27A H 0.1805 0.3998 0.4404 0.133 Uiso 1 calc . .
H27B H 0.2576 0.4171 0.4406 0.133 Uiso 1 calc . .
H27C H 0.2196 0.4036 0.4829 0.133 Uiso 1 calc . .
C28 C 0.3077(3) 0.2945(5) 0.4684(2) 0.079(2) Uani 1 d . .
H28A H 0.3101 0.3133 0.4965 0.118 Uiso 1 calc . .
H28B H 0.34 0.3197 0.4513 0.118 Uiso 1 calc . .
H28C H 0.3171 0.2422 0.4685 0.118 Uiso 1 calc . .
C29 C 0.0546(3) 0.4400(3) 0.3894(2) 0.0470(14) Uani 1 d . .
C30 C 0.0574(3) 0.4932(3) 0.3598(2) 0.0562(16) Uani 1 d . .
C31 C 0.0601(3) 0.5664(3) 0.3716(3) 0.073(2) Uani 1 d . .
H31 H 0.0629 0.6037 0.3515 0.088 Uiso 1 calc . .
C32 C 0.0585(3) 0.5844(4) 0.4137(3) 0.078(2) Uani 1 d . .
C33 C 0.0555(3) 0.5310(4) 0.4419(3) 0.072(2) Uani 1 d . .
H33 H 0.0555 0.5438 0.4701 0.086 Uiso 1 calc . .
C34 C 0.0524(3) 0.4586(3) 0.4314(2) 0.0576(16) Uani 1 d . .
C35 C 0.0556(3) 0.4738(3) 0.3145(2) 0.069(2) Uani 1 d . .
H35A H 0.0887 0.4363 0.3088 0.104 Uiso 1 calc . .
H35B H 0.0652 0.5172 0.2981 0.104 Uiso 1 calc . .
H35C H 0.0119 0.4553 0.3074 0.104 Uiso 1 calc . .
C36 C 0.0520(7) 0.6604(6) 0.4348(5) 0.038(5) Uiso 0.43(3) d B 1
H36A H 0.0084 0.6647 0.4475 0.057 Uiso 0.43(3) calc B 1
H36B H 0.0574 0.6988 0.4142 0.057 Uiso 0.43(3) calc B 1
H36C H 0.086 0.6654 0.4559 0.057 Uiso 0.43(3) calc B 1
C36A C 0.0646(8) 0.6687(6) 0.4159(7) 0.074(5) Uiso 0.57(3) d B 2
H36D H 0.0206 0.6903 0.4173 0.111 Uiso 0.57(3) calc B 2
H36E H 0.0874 0.6866 0.3915 0.111 Uiso 0.57(3) calc B 2
H36F H 0.0896 0.6823 0.4404 0.111 Uiso 0.57(3) calc B 2
C37 C 0.0429(3) 0.4016(4) 0.4636(2) 0.0658(18) Uani 1 d . .
H37A H 0.0534 0.4219 0.4905 0.099 Uiso 1 calc . .
H37B H 0.0719 0.3602 0.4579 0.099 Uiso 1 calc . .
H37C H -0.003 0.3852 0.4633 0.099 Uiso 1 calc . .
C38 C -0.2039(3) 0.1467(3) 0.35040(18) 0.0490(13) Uani 1 d . .
C39 C -0.2438(3) 0.2081(3) 0.35243(18) 0.0483(13) Uani 1 d . .
H39 H -0.2881 0.2009 0.3441 0.058 Uiso 1 calc . .
C40 C -0.2282(3) 0.2793(3) 0.36501(17) 0.0466(12) Uani 1 d . .
C41 C -0.2348(3) 0.0779(3) 0.3339(2) 0.0613(17) Uani 1 d . .
H41A H -0.2084 0.0594 0.3111 0.092 Uiso 1 calc . .
H41B H -0.2795 0.0884 0.3244 0.092 Uiso 1 calc . .
H41C H -0.2366 0.0412 0.3557 0.092 Uiso 1 calc . .
C42 C -0.2843(3) 0.3329(3) 0.3674(2) 0.0557(15) Uani 1 d . .
H42A H -0.2871 0.3526 0.3953 0.083 Uiso 1 calc . .
H42B H -0.3256 0.3082 0.3606 0.083 Uiso 1 calc . .
H42C H -0.2767 0.3726 0.348 0.083 Uiso 1 calc . .
C43 C -0.1066(3) 0.0766(3) 0.36514(17) 0.0419(11) Uani 1 d . .
C44 C -0.1201(3) 0.0314(3) 0.39839(17) 0.0435(12) Uani 1 d . .
C45 C -0.0845(3) -0.0326(3) 0.40280(17) 0.0466(12) Uani 1 d . .
H45 H -0.0942 -0.0642 0.4251 0.056 Uiso 1 calc . .
C46 C -0.0351(3) -0.0516(3) 0.37541(17) 0.0451(12) Uani 1 d . .
C47 C -0.0225(3) -0.0056(3) 0.34262(17) 0.0448(12) Uani 1 d . .
H47 H 0.0112 -0.018 0.3237 0.054 Uiso 1 calc . .
C48 C -0.0579(3) 0.0581(3) 0.33676(16) 0.0416(12) Uani 1 d . .
C49 C -0.1716(3) 0.0490(3) 0.4304(2) 0.0592(16) Uani 1 d . .
H49A H -0.2146 0.0313 0.4211 0.089 Uiso 1 calc . .
H49B H -0.1735 0.1017 0.4344 0.089 Uiso 1 calc . .
H49C H -0.1599 0.0252 0.4563 0.089 Uiso 1 calc . .
C50 C 0.0050(4) -0.1202(3) 0.3814(2) 0.0602(16) Uani 1 d . .
H50A H 0.0354 -0.1135 0.4044 0.09 Uiso 1 calc . .
H50B H 0.0301 -0.1304 0.3564 0.09 Uiso 1 calc . .
H50C H -0.0245 -0.161 0.3872 0.09 Uiso 1 calc . .
C51 C -0.0443(3) 0.1056(3) 0.29971(18) 0.0523(14) Uani 1 d . .
H51A H -0.0858 0.1165 0.2857 0.078 Uiso 1 calc . .
H51B H -0.0148 0.0799 0.2809 0.078 Uiso 1 calc . .
H51C H -0.0236 0.1511 0.3086 0.078 Uiso 1 calc . .
C52 C -0.1563(2) 0.3773(3) 0.38261(17) 0.0414(12) Uani 1 d . .
C53 C -0.1392(2) 0.4248(3) 0.35036(16) 0.0402(11) Uani 1 d . .
C54 C -0.1226(3) 0.4956(3) 0.35984(18) 0.0458(12) Uani 1 d . .
H54 H -0.1095 0.5276 0.3385 0.055 Uiso 1 calc . .
C55 C -0.1247(3) 0.5209(3) 0.3998(2) 0.0501(14) Uani 1 d . .
C56 C -0.1414(3) 0.4741(3) 0.43065(19) 0.0532(15) Uani 1 d . .
H56 H -0.1425 0.4915 0.4581 0.064 Uiso 1 calc . .
C57 C -0.1568(3) 0.4013(3) 0.42300(17) 0.0479(13) Uani 1 d . .
C58 C -0.1382(3) 0.3980(3) 0.30677(17) 0.0491(13) Uani 1 d . .
H58A H -0.1259 0.438 0.2885 0.074 Uiso 1 calc . .
H58B H -0.182 0.38 0.2993 0.074 Uiso 1 calc . .
H58C H -0.1062 0.3585 0.3042 0.074 Uiso 1 calc . .
C59 C -0.1111(4) 0.6005(3) 0.4084(2) 0.0661(18) Uani 1 d . .
H59A H -0.1512 0.6289 0.4037 0.099 Uiso 1 calc . .
H59B H -0.0763 0.6178 0.39 0.099 Uiso 1 calc . .
H59C H -0.097 0.6063 0.4369 0.099 Uiso 1 calc . .
C60 C -0.1730(3) 0.3509(4) 0.45819(19) 0.0636(17) Uani 1 d . .
H60A H -0.2189 0.335 0.4559 0.095 Uiso 1 calc . .
H60B H -0.1668 0.3767 0.4842 0.095 Uiso 1 calc . .
H60C H -0.144 0.3084 0.4573 0.095 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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.

 There is poorly defined disorder in the NON_backbone. This was modelled over 2 
 positions (for 1 x SiMe2 + the O-atom + 1 x Me) with the minor component
 refined with isotropic atoms. 

;
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
In N2 2.057(5) . ?
In N1 2.095(4) . ?
In N5 2.193(4) . ?
In N3 2.250(4) . ?
Zn N5 1.906(4) . ?
Zn N6 1.925(4) . ?
Zn N7 1.937(4) . ?
Si2 O1 1.639(5) . ?
Si2 N2 1.723(5) . ?
Si2 C16 1.814(8) . ?
Si2 C15 1.877(8) . ?
O1 Si1 1.680(6) . ?
C14 Si1 1.815(9) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
Si2A O1A 1.393(15) . ?
Si2A C16A 1.86(2) . ?
Si2A C15A 1.98(5) . ?
Si2A N2 2.094(8) . ?
O1A Si1 1.591(13) . ?
C14A Si1 1.876(17) . ?
C14A H14D 0.98 . ?
C14A H14E 0.98 . ?
C14A H14F 0.98 . ?
C15A H15D 0.98 . ?
C15A H15E 0.98 . ?
C15A H15F 0.98 . ?
C16A H16D 0.98 . ?
C16A H16E 0.98 . ?
C16A H16F 0.98 . ?
Si1 N1 1.702(4) . ?
Si1 C13 1.879(7) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
N1 C1 1.436(6) . ?
N2 C17 1.436(7) . ?
N3 N4 1.297(6) . ?
N3 C29 1.424(6) . ?
N4 N5 1.307(5) . ?
N6 C38 1.343(7) . ?
N6 C43 1.430(7) . ?
N7 C40 1.322(7) . ?
N7 C52 1.444(7) . ?
C1 C2 1.403(7) . ?
C1 C6 1.426(7) . ?
C2 C3 1.389(7) . ?
C2 C7 1.509(7) . ?
C3 C4 1.388(8) . ?
C3 H3 0.95 . ?
C4 C5 1.382(8) . ?
C4 H4 0.95 . ?
C5 C6 1.389(7) . ?
C5 H5 0.95 . ?
C6 C10 1.517(8) . ?
C7 C9 1.528(8) . ?
C7 C8 1.545(8) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.528(9) . ?
C10 C12 1.531(8) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C17 C18 1.428(9) . ?
C17 C22 1.434(7) . ?
C18 C19 1.381(9) . ?
C18 C23 1.553(9) . ?
C19 C20 1.355(8) . ?
C19 H19 0.95 . ?
C20 C21 1.370(8) . ?
C20 H20 0.95 . ?
C21 C22 1.389(7) . ?
C21 H21 0.95 . ?
C22 C26 1.496(8) . ?
C23 C24 1.522(10) . ?
C23 C25 1.536(9) . ?
C23 H23 1 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C27 1.536(10) . ?
C26 C28 1.557(9) . ?
C26 H26 1 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C30 1.377(9) . ?
C29 C34 1.414(9) . ?
C30 C31 1.401(8) . ?
C30 C35 1.521(10) . ?
C31 C32 1.412(12) . ?
C31 H31 0.95 . ?
C32 C33 1.347(11) . ?
C32 C36A 1.557(12) . ?
C32 C36 1.564(11) . ?
C33 C34 1.375(8) . ?
C33 H33 0.95 . ?
C34 C37 1.495(9) . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C36A H36D 0.98 . ?
C36A H36E 0.98 . ?
C36A H36F 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 C39 1.391(8) . ?
C38 C41 1.512(7) . ?
C39 C40 1.407(8) . ?
C39 H39 0.95 . ?
C40 C42 1.510(8) . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 C44 1.395(7) . ?
C43 C48 1.398(7) . ?
C44 C45 1.389(8) . ?
C44 C49 1.512(8) . ?
C45 C46 1.389(8) . ?
C45 H45 0.95 . ?
C46 C47 1.388(8) . ?
C46 C50 1.513(8) . ?
C47 C48 1.386(7) . ?
C47 H47 0.95 . ?
C48 C51 1.517(7) . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C52 C57 1.390(7) . ?
C52 C53 1.411(8) . ?
C53 C54 1.378(7) . ?
C53 C58 1.506(7) . ?
C54 C55 1.386(8) . ?
C54 H54 0.95 . ?
C55 C56 1.367(9) . ?
C55 C59 1.515(7) . ?
C56 C57 1.396(8) . ?
C56 H56 0.95 . ?
C57 C60 1.512(8) . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?

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 In N1 112.10(18) . . ?
N2 In N5 116.16(19) . . ?
N1 In N5 122.14(16) . . ?
N2 In N3 118.90(17) . . ?
N1 In N3 119.56(15) . . ?
N5 In N3 58.32(14) . . ?
N5 Zn N6 137.27(18) . . ?
N5 Zn N7 121.85(18) . . ?
N6 Zn N7 100.46(18) . . ?
O1 Si2 N2 103.5(2) . . ?
O1 Si2 C16 113.8(5) . . ?
N2 Si2 C16 113.8(4) . . ?
O1 Si2 C15 104.3(5) . . ?
N2 Si2 C15 115.8(3) . . ?
C16 Si2 C15 105.5(5) . . ?
Si2 O1 Si1 148.0(4) . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 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 . . ?
O1A Si2A C16A 101.2(10) . . ?
O1A Si2A C15A 115.6(18) . . ?
C16A Si2A C15A 114.4(18) . . ?
O1A Si2A N2 105.8(7) . . ?
C16A Si2A N2 128.2(8) . . ?
C15A Si2A N2 92.3(17) . . ?
Si2A O1A Si1 145.0(10) . . ?
Si1 C14A H14D 109.5 . . ?
Si1 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
Si1 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
Si2A C15A H15D 109.5 . . ?
Si2A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
Si2A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
Si2A C16A H16D 109.5 . . ?
Si2A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
Si2A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
O1A Si1 N1 108.1(5) . . ?
O1 Si1 N1 102.4(2) . . ?
O1 Si1 C14 113.1(6) . . ?
N1 Si1 C14 116.1(4) . . ?
O1A Si1 C14A 108.0(10) . . ?
N1 Si1 C14A 106.5(10) . . ?
O1A Si1 C13 121.6(5) . . ?
O1 Si1 C13 98.4(4) . . ?
N1 Si1 C13 114.8(3) . . ?
C14 Si1 C13 110.4(6) . . ?
C14A Si1 C13 96.0(10) . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 N1 Si1 124.0(3) . . ?
C1 N1 In 120.1(3) . . ?
Si1 N1 In 115.8(2) . . ?
C17 N2 Si2 118.4(4) . . ?
C17 N2 In 126.0(3) . . ?
Si2 N2 In 114.7(2) . . ?
C17 N2 Si2A 121.2(4) . . ?
In N2 Si2A 104.7(3) . . ?
N4 N3 C29 114.1(4) . . ?
N4 N3 In 93.4(3) . . ?
C29 N3 In 152.1(3) . . ?
N3 N4 N5 112.5(4) . . ?
N4 N5 Zn 107.6(3) . . ?
N4 N5 In 95.7(3) . . ?
Zn N5 In 156.1(2) . . ?
C38 N6 C43 120.8(4) . . ?
C38 N6 Zn 118.4(4) . . ?
C43 N6 Zn 120.8(3) . . ?
C40 N7 C52 119.5(5) . . ?
C40 N7 Zn 120.4(4) . . ?
C52 N7 Zn 119.9(3) . . ?
C2 C1 C6 119.2(4) . . ?
C2 C1 N1 120.7(4) . . ?
C6 C1 N1 120.0(5) . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 C7 117.8(5) . . ?
C1 C2 C7 122.9(4) . . ?
C4 C3 C2 121.9(5) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 121.7(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.1(5) . . ?
C5 C6 C10 119.0(5) . . ?
C1 C6 C10 121.8(5) . . ?
C2 C7 C9 109.9(4) . . ?
C2 C7 C8 112.1(5) . . ?
C9 C7 C8 111.5(5) . . ?
C2 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 111.1(5) . . ?
C6 C10 C12 112.2(5) . . ?
C11 C10 C12 111.0(6) . . ?
C6 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
C12 C10 H10 107.4 . . ?
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 . . ?
C18 C17 C22 119.4(5) . . ?
C18 C17 N2 120.3(5) . . ?
C22 C17 N2 120.2(6) . . ?
C19 C18 C17 119.2(5) . . ?
C19 C18 C23 116.3(6) . . ?
C17 C18 C23 124.4(5) . . ?
C20 C19 C18 121.0(6) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 120.4(5) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 122.9(5) . . ?
C20 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C21 C22 C17 116.5(5) . . ?
C21 C22 C26 120.0(5) . . ?
C17 C22 C26 123.4(5) . . ?
C24 C23 C25 109.5(7) . . ?
C24 C23 C18 110.3(6) . . ?
C25 C23 C18 110.7(6) . . ?
C24 C23 H23 108.8 . . ?
C25 C23 H23 108.8 . . ?
C18 C23 H23 108.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C27 109.9(6) . . ?
C22 C26 C28 111.6(6) . . ?
C27 C26 C28 108.1(6) . . ?
C22 C26 H26 109.1 . . ?
C27 C26 H26 109.1 . . ?
C28 C26 H26 109.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 120.8(5) . . ?
C30 C29 N3 119.5(6) . . ?
C34 C29 N3 119.7(5) . . ?
C29 C30 C31 119.3(7) . . ?
C29 C30 C35 121.0(5) . . ?
C31 C30 C35 119.6(7) . . ?
C30 C31 C32 119.5(7) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C33 C32 C31 119.7(6) . . ?
C33 C32 C36A 134.2(11) . . ?
C31 C32 C36A 106.0(11) . . ?
C33 C32 C36 110.2(9) . . ?
C31 C32 C36 129.7(9) . . ?
C32 C33 C34 122.4(8) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
C33 C34 C29 118.3(7) . . ?
C33 C34 C37 120.6(7) . . ?
C29 C34 C37 120.9(5) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C36A H36D 109.5 . . ?
C32 C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C32 C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C38 C39 125.1(5) . . ?
N6 C38 C41 117.9(5) . . ?
C39 C38 C41 116.9(5) . . ?
C38 C39 C40 129.5(5) . . ?
C38 C39 H39 115.3 . . ?
C40 C39 H39 115.3 . . ?
N7 C40 C39 123.8(5) . . ?
N7 C40 C42 119.3(5) . . ?
C39 C40 C42 116.8(5) . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 120.7(5) . . ?
C44 C43 N6 120.0(5) . . ?
C48 C43 N6 119.2(5) . . ?
C45 C44 C43 118.8(5) . . ?
C45 C44 C49 118.0(5) . . ?
C43 C44 C49 123.1(5) . . ?
C44 C45 C46 121.5(5) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 H45 119.2 . . ?
C47 C46 C45 118.5(5) . . ?
C47 C46 C50 120.5(5) . . ?
C45 C46 C50 121.1(5) . . ?
C48 C47 C46 121.7(5) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C47 C48 C43 118.8(5) . . ?
C47 C48 C51 120.1(5) . . ?
C43 C48 C51 121.1(5) . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C57 C52 C53 120.9(5) . . ?
C57 C52 N7 120.6(5) . . ?
C53 C52 N7 118.3(5) . . ?
C54 C53 C52 118.5(5) . . ?
C54 C53 C58 121.2(5) . . ?
C52 C53 C58 120.3(5) . . ?
C53 C54 C55 121.4(6) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 H54 119.3 . . ?
C56 C55 C54 119.3(5) . . ?
C56 C55 C59 121.2(6) . . ?
C54 C55 C59 119.5(6) . . ?
C55 C56 C57 121.8(6) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 H56 119.1 . . ?
C52 C57 C56 118.2(6) . . ?
C52 C57 C60 121.8(5) . . ?
C56 C57 C60 120.0(5) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?


####################################################################### 
# 
# 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_Compound-5
_database_code_depnum_ccdc_archive 'CCDC 1897685'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2019-10-17 deposited with the CCDC.	2019-10-21 downloaded from the CCDC.
;

_audit_creation_date             2019-10-17T12:48:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         '2(C60 H86 In N5 O Si2 Zn), C7 H8'
_chemical_formula_sum            'C127 H180 In2 N10 O2 Si4 Zn2'
_chemical_formula_weight         2351.54

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5692(4)
_cell_length_b                   22.2174(6)
_cell_length_c                   22.6207(5)
_cell_angle_alpha                71.488(2)
_cell_angle_beta                 81.192(2)
_cell_angle_gamma                88.206(2)
_cell_volume                     6389.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    119.99(10)
_cell_measurement_reflns_used    20685
_cell_measurement_theta_min      4.035
_cell_measurement_theta_max      73.312
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2384.0
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -2 -14 0.0391
0 14 8 0.0399
3 -14 -4 0.0343
-1 -13 -9 0.0332
-3 -12 -11 0.0408
-3 -3 11 0.0397
0 -3 13 0.0324
5 -2 12 0.0493
8 2 -4 0.0716
3 5 14 0.0433
-1 9 14 0.0332
-4 10 11 0.0399
2 -13 2 0.0306
2 14 3 0.0361
-2 13 -2 0.0391
-2 -14 -3 0.0342
3 7 -8 0.0415
-1 6 -11 0.043
-5 4 -11 0.0596
5 -10 -9 0.0462
1 -9 -13 0.036
-3 -5 -14 0.0472
-7 -7 0 0.0646
-3 -8 7 0.035
0 -8 9 0.0274


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.017
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      119.99(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0074661
_diffrn_orient_matrix_ub_12      0.0686456
_diffrn_orient_matrix_ub_13      0.0011796
_diffrn_orient_matrix_ub_21      0.0833173
_diffrn_orient_matrix_ub_22      0.0149393
_diffrn_orient_matrix_ub_23      -0.0573746
_diffrn_orient_matrix_ub_31      -0.0787802
_diffrn_orient_matrix_ub_32      0.0203351
_diffrn_orient_matrix_ub_33      -0.0445574
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.1313
_diffrn_reflns_number            108217
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.6246
_diffrn_reflns_theta_max         68.2487
_diffrn_reflns_theta_full        68.1328
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9998
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_number_total             23410
_reflns_number_gt                18176
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         23410
_refine_ls_number_parameters     1318
_refine_ls_number_restraints     85
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1304
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   0.824
_refine_ls_restrained_S_all      0.823
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.077

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.07710(2) -0.26448(2) 0.31866(2) 0.02497(7) Uani 1 d . .
In2 In 0.40044(2) 0.24610(2) 0.16916(2) 0.02363(7) Uani 1 d . .
Zn1 Zn -0.06744(4) -0.22442(2) 0.19595(2) 0.02600(11) Uani 1 d . .
Zn2 Zn 0.42478(3) 0.12160(2) 0.30749(2) 0.02256(10) Uani 1 d . .
Si1 Si 0.00138(8) -0.35912(5) 0.45625(5) 0.0335(2) Uani 1 d . .
Si2 Si 0.22650(8) -0.32201(5) 0.42356(5) 0.0326(2) Uani 1 d . .
Si3 Si 0.39156(9) 0.21619(5) 0.04064(5) 0.0328(2) Uani 1 d . .
Si4 Si 0.31813(9) 0.34845(5) 0.04605(5) 0.0322(2) Uani 1 d . .
O1 O 0.1187(2) -0.35169(15) 0.46370(13) 0.0396(7) Uani 1 d . .
O2 O 0.3513(2) 0.28942(14) 0.01925(13) 0.0393(7) Uani 1 d . .
N1 N -0.0296(2) -0.29162(15) 0.39918(15) 0.0302(6) Uani 1 d . .
N2 N 0.2149(2) -0.29750(16) 0.34472(15) 0.0298(6) Uani 1 d . .
N3 N 0.0513(2) -0.22356(16) 0.22986(15) 0.0305(7) Uani 1 d . .
N4 N -0.1262(2) -0.28187(15) 0.16093(15) 0.0285(6) Uani 1 d . .
N5 N -0.1629(2) -0.15484(15) 0.17597(15) 0.0296(6) Uani 1 d . .
N6 N 0.4624(2) 0.20746(15) 0.09947(14) 0.0267(6) Uani 1 d . .
N7 N 0.3119(2) 0.32094(13) 0.12643(14) 0.0253(6) Uani 1 d . .
N8 N 0.4092(3) 0.20731(15) 0.26193(14) 0.0304(7) Uani 1 d . .
N9 N 0.5451(2) 0.08626(15) 0.34353(14) 0.0257(6) Uani 1 d . .
N10 N 0.3432(2) 0.04427(14) 0.34212(14) 0.0240(6) Uani 1 d . .
C1 C -0.1153(3) -0.25575(19) 0.41047(18) 0.0315(8) Uani 1 d . .
C2 C -0.2105(3) -0.2746(2) 0.40407(18) 0.0335(8) Uani 1 d . .
C3 C -0.2950(3) -0.2433(2) 0.4224(2) 0.0409(9) Uani 1 d . .
H3 H -0.3592 -0.2567 0.4191 0.049 Uiso 1 calc . .
C4 C -0.2867(4) -0.1936(2) 0.4453(2) 0.0432(10) Uani 1 d . .
H4 H -0.3447 -0.1736 0.4589 0.052 Uiso 1 calc . .
C5 C -0.1933(4) -0.1729(2) 0.4483(2) 0.0426(10) Uani 1 d . .
H5 H -0.1878 -0.1376 0.4627 0.051 Uiso 1 calc . .
C6 C -0.1070(3) -0.2026(2) 0.43082(19) 0.0358(8) Uani 1 d . .
C7 C -0.2260(3) -0.3284(2) 0.3786(2) 0.0396(9) Uani 1 d . .
H7 H -0.1588 -0.3434 0.3649 0.048 Uiso 1 calc . .
C8 C -0.2834(4) -0.3850(3) 0.4280(3) 0.0587(13) Uani 1 d . .
H8C H -0.3517 -0.3725 0.4396 0.088 Uiso 1 calc . .
H8B H -0.2501 -0.3988 0.4655 0.088 Uiso 1 calc . .
H8A H -0.2853 -0.42 0.4105 0.088 Uiso 1 calc . .
C9 C -0.2791(4) -0.3050(3) 0.3206(3) 0.0504(12) Uani 1 d . .
H9C H -0.2388 -0.2713 0.2877 0.076 Uiso 1 calc . .
H9B H -0.3444 -0.2884 0.3323 0.076 Uiso 1 calc . .
H9A H -0.2882 -0.3403 0.3047 0.076 Uiso 1 calc . .
C10 C -0.0070(3) -0.1764(2) 0.4354(2) 0.0430(10) Uani 1 d . .
H10 H 0.0457 -0.1943 0.4101 0.052 Uiso 1 calc . .
C11 C 0.0149(4) -0.1978(3) 0.5028(2) 0.0535(12) Uani 1 d . .
H11C H 0.0211 -0.2441 0.5175 0.08 Uiso 1 calc . .
H11B H -0.0397 -0.1853 0.53 0.08 Uiso 1 calc . .
H11A H 0.0774 -0.1779 0.5044 0.08 Uiso 1 calc . .
C12 C 0.0015(4) -0.1040(2) 0.4074(2) 0.0515(12) Uani 1 d . .
H12C H -0.0402 -0.0847 0.4356 0.077 Uiso 1 calc . .
H12B H -0.021 -0.0905 0.3661 0.077 Uiso 1 calc . .
H12A H 0.0712 -0.0905 0.4026 0.077 Uiso 1 calc . .
C13 C -0.0085(4) -0.4305(2) 0.4302(2) 0.0454(10) Uani 1 d . .
H13C H 0.0328 -0.4644 0.4529 0.068 Uiso 1 calc . .
H13B H 0.0146 -0.4192 0.3848 0.068 Uiso 1 calc . .
H13A H -0.0782 -0.4453 0.4393 0.068 Uiso 1 calc . .
C14 C -0.0780(4) -0.3708(2) 0.5344(2) 0.0473(11) Uani 1 d . .
H14C H -0.0698 -0.3341 0.5484 0.071 Uiso 1 calc . .
H14B H -0.0576 -0.4092 0.5653 0.071 Uiso 1 calc . .
H14A H -0.1481 -0.3752 0.5304 0.071 Uiso 1 calc . .
C15 C 0.3256(4) -0.3831(3) 0.4418(2) 0.0480(11) Uani 1 d . .
H15C H 0.2997 -0.4244 0.4433 0.072 Uiso 1 calc . .
H15B H 0.3449 -0.3863 0.4826 0.072 Uiso 1 calc . .
H15A H 0.3839 -0.3707 0.4088 0.072 Uiso 1 calc . .
C16 C 0.2579(4) -0.2557(3) 0.4515(2) 0.0480(11) Uani 1 d . .
H16C H 0.2442 -0.2691 0.4977 0.072 Uiso 1 calc . .
H16B H 0.2173 -0.2189 0.4341 0.072 Uiso 1 calc . .
H16A H 0.3287 -0.2442 0.4374 0.072 Uiso 1 calc . .
C17 C 0.2917(3) -0.3060(2) 0.29690(19) 0.0328(8) Uani 1 d . .
C18 C 0.2927(3) -0.3629(2) 0.2809(2) 0.0378(9) Uani 1 d . .
C19 C 0.3623(4) -0.3683(2) 0.2312(2) 0.0488(11) Uani 1 d . .
H19 H 0.3623 -0.4059 0.2197 0.059 Uiso 1 calc . .
C20 C 0.4310(4) -0.3213(3) 0.1983(3) 0.0593(14) Uani 1 d . .
H20 H 0.4773 -0.3258 0.164 0.071 Uiso 1 calc . .
C21 C 0.4320(4) -0.2668(3) 0.2159(3) 0.0560(13) Uani 1 d . .
H21 H 0.4805 -0.2345 0.1936 0.067 Uiso 1 calc . .
C22 C 0.3640(3) -0.2583(2) 0.2651(2) 0.0391(9) Uani 1 d . .
C23 C 0.2195(3) -0.4174(2) 0.3149(2) 0.0423(10) Uani 1 d . .
H23 H 0.1808 -0.4077 0.3521 0.051 Uiso 1 calc . .
C24 C 0.2712(4) -0.4807(2) 0.3396(3) 0.0549(12) Uani 1 d . .
H24C H 0.3173 -0.4768 0.3676 0.082 Uiso 1 calc . .
H24B H 0.3085 -0.4919 0.304 0.082 Uiso 1 calc . .
H24A H 0.2211 -0.5139 0.3629 0.082 Uiso 1 calc . .
C25 C 0.1458(4) -0.4219(3) 0.2718(3) 0.0496(11) Uani 1 d . .
H25C H 0.1825 -0.4259 0.2324 0.074 Uiso 1 calc . .
H25B H 0.1057 -0.3835 0.2623 0.074 Uiso 1 calc . .
H25A H 0.1019 -0.4591 0.2928 0.074 Uiso 1 calc . .
C26 C 0.3724(3) -0.1994(2) 0.2837(2) 0.0436(10) Uani 1 d . .
H26 H 0.3128 -0.1981 0.3153 0.052 Uiso 1 calc . .
C27 C 0.4664(4) -0.2028(3) 0.3150(3) 0.0594(14) Uani 1 d . .
H27C H 0.5254 -0.2061 0.2853 0.089 Uiso 1 calc . .
H27B H 0.4614 -0.2401 0.3528 0.089 Uiso 1 calc . .
H27A H 0.4722 -0.1644 0.3267 0.089 Uiso 1 calc . .
C28 C 0.3752(4) -0.1389(2) 0.2277(3) 0.0575(13) Uani 1 d . .
H28C H 0.3178 -0.1388 0.2061 0.086 Uiso 1 calc . .
H28B H 0.437 -0.1371 0.1983 0.086 Uiso 1 calc . .
H28A H 0.3727 -0.1019 0.2425 0.086 Uiso 1 calc . .
C29 C 0.1180(3) -0.17664(19) 0.18623(17) 0.0288(7) Uani 1 d . .
C30 C 0.1260(3) -0.11548(19) 0.19190(18) 0.0311(8) Uani 1 d . .
C31 C 0.1795(3) -0.0676(2) 0.1425(2) 0.0373(9) Uani 1 d . .
H31 H 0.183 -0.0263 0.1462 0.045 Uiso 1 calc . .
C32 C 0.2271(4) -0.0781(2) 0.0887(2) 0.0412(10) Uani 1 d . .
C33 C 0.2273(3) -0.1403(2) 0.08676(19) 0.0386(9) Uani 1 d . .
H33 H 0.2655 -0.1493 0.0518 0.046 Uiso 1 calc . .
C34 C 0.1743(3) -0.1890(2) 0.13352(18) 0.0329(8) Uani 1 d . .
C35 C 0.0810(3) -0.1023(2) 0.2510(2) 0.0373(9) Uani 1 d . .
H35C H 0.0812 -0.0564 0.2436 0.056 Uiso 1 calc . .
H35B H 0.12 -0.123 0.2847 0.056 Uiso 1 calc . .
H35A H 0.0122 -0.1188 0.2634 0.056 Uiso 1 calc . .
C36 C 0.2764(5) -0.0246(3) 0.0337(2) 0.0561(13) Uani 1 d . .
H36C H 0.2768 0.0139 0.0458 0.084 Uiso 1 calc . .
H36B H 0.2394 -0.0171 -0.0019 0.084 Uiso 1 calc . .
H36A H 0.3451 -0.0359 0.0213 0.084 Uiso 1 calc . .
C37 C 0.1794(4) -0.2557(2) 0.1298(2) 0.0437(10) Uani 1 d . .
H37C H 0.2131 -0.2828 0.1638 0.066 Uiso 1 calc . .
H37B H 0.2166 -0.2553 0.089 0.066 Uiso 1 calc . .
H37A H 0.1116 -0.2723 0.1343 0.066 Uiso 1 calc . .
C38 C -0.2207(3) -0.2741(2) 0.14975(19) 0.0323(8) Uani 1 d . .
C39 C -0.2783(3) -0.2216(2) 0.1525(2) 0.0342(8) Uani 1 d . .
H39 H -0.347 -0.2253 0.1502 0.041 Uiso 1 calc . .
C40 C -0.2486(3) -0.16409(19) 0.15821(19) 0.0330(8) Uani 1 d . .
C41 C -0.2688(3) -0.3239(2) 0.1303(2) 0.0413(10) Uani 1 d . .
H41C H -0.2523 -0.3662 0.1565 0.062 Uiso 1 calc . .
H41B H -0.244 -0.3187 0.0859 0.062 Uiso 1 calc . .
H41A H -0.3414 -0.319 0.1359 0.062 Uiso 1 calc . .
C42 C -0.3199(3) -0.1094(2) 0.1411(2) 0.0422(10) Uani 1 d . .
H42C H -0.287 -0.0748 0.1053 0.063 Uiso 1 calc . .
H42B H -0.3393 -0.0942 0.1774 0.063 Uiso 1 calc . .
H42A H -0.3795 -0.1239 0.1295 0.063 Uiso 1 calc . .
C43 C -0.0697(3) -0.33006(19) 0.14137(19) 0.0318(8) Uani 1 d . .
C44 C -0.0578(3) -0.3895(2) 0.1850(2) 0.0354(8) Uani 1 d . .
C45 C -0.0038(3) -0.4350(2) 0.1634(2) 0.0420(10) Uani 1 d . .
H45 H 0.0048 -0.4755 0.1928 0.05 Uiso 1 calc . .
C46 C 0.0372(3) -0.4235(2) 0.1013(2) 0.0441(10) Uani 1 d . .
C47 C 0.0247(3) -0.3631(2) 0.0587(2) 0.0439(10) Uani 1 d . .
H47 H 0.0525 -0.3543 0.0156 0.053 Uiso 1 calc . .
C48 C -0.0277(3) -0.3158(2) 0.0781(2) 0.0368(9) Uani 1 d . .
C49 C -0.1041(3) -0.4042(2) 0.2527(2) 0.0397(9) Uani 1 d . .
H49C H -0.1769 -0.4052 0.2558 0.06 Uiso 1 calc . .
H49B H -0.084 -0.3715 0.2692 0.06 Uiso 1 calc . .
H49A H -0.0815 -0.4457 0.2773 0.06 Uiso 1 calc . .
C50 C 0.0919(5) -0.4736(3) 0.0780(3) 0.0666(17) Uani 1 d . .
H50C H 0.0439 -0.4992 0.0674 0.1 Uiso 1 calc . .
H50B H 0.1272 -0.501 0.111 0.1 Uiso 1 calc . .
H50A H 0.14 -0.4532 0.0403 0.1 Uiso 1 calc . .
C51 C -0.0367(4) -0.2510(3) 0.0311(2) 0.0507(12) Uani 1 d . .
H51C H -0.1073 -0.2419 0.0281 0.076 Uiso 1 calc . .
H51B H -0.0011 -0.25 -0.0104 0.076 Uiso 1 calc . .
H51A H -0.0076 -0.2189 0.045 0.076 Uiso 1 calc . .
C52 C -0.1359(3) -0.09190(19) 0.17254(19) 0.0328(8) Uani 1 d . .
C53 C -0.0740(3) -0.0550(2) 0.11903(19) 0.0361(9) Uani 1 d . .
C54 C -0.0449(4) 0.0056(2) 0.1161(2) 0.0442(10) Uani 1 d . .
H54 H -0.0035 0.0312 0.0794 0.053 Uiso 1 calc . .
C55 C -0.0753(4) 0.0294(2) 0.1659(2) 0.0412(10) Uani 1 d . .
C56 C -0.1360(4) -0.0084(2) 0.2185(2) 0.0443(11) Uani 1 d . .
H56 H -0.1576 0.0076 0.2525 0.053 Uiso 1 calc . .
C57 C -0.1664(3) -0.0693(2) 0.2233(2) 0.0376(9) Uani 1 d . .
C58 C -0.0359(4) -0.0811(2) 0.0663(2) 0.0468(11) Uani 1 d . .
H58C H -0.0924 -0.0944 0.0508 0.07 Uiso 1 calc . .
H58B H 0.0061 -0.1177 0.0818 0.07 Uiso 1 calc . .
H58A H 0.0034 -0.0482 0.0319 0.07 Uiso 1 calc . .
C59 C -0.0392(4) 0.0948(2) 0.1614(3) 0.0535(13) Uani 1 d . .
H59C H -0.069 0.1271 0.1287 0.08 Uiso 1 calc . .
H59B H 0.0336 0.0976 0.1506 0.08 Uiso 1 calc . .
H59A H -0.0589 0.1021 0.2021 0.08 Uiso 1 calc . .
C60 C -0.2294(4) -0.1098(2) 0.2827(2) 0.0484(11) Uani 1 d . .
H60C H -0.1939 -0.1488 0.3011 0.073 Uiso 1 calc . .
H60B H -0.2928 -0.1208 0.2726 0.073 Uiso 1 calc . .
H60A H -0.2425 -0.0862 0.313 0.073 Uiso 1 calc . .
C61 C 0.5624(3) 0.18371(18) 0.09461(16) 0.0259(7) Uani 1 d . .
C62 C 0.5779(3) 0.11778(18) 0.11167(16) 0.0269(7) Uani 1 d . .
C63 C 0.6741(3) 0.0957(2) 0.10090(18) 0.0330(8) Uani 1 d . .
H63 H 0.6847 0.0513 0.1122 0.04 Uiso 1 calc . .
C64 C 0.7547(3) 0.1375(2) 0.07394(19) 0.0364(9) Uani 1 d . .
H64 H 0.8195 0.122 0.0653 0.044 Uiso 1 calc . .
C65 C 0.7393(3) 0.2015(2) 0.06004(19) 0.0381(9) Uani 1 d . .
H65 H 0.7948 0.2299 0.0428 0.046 Uiso 1 calc . .
C66 C 0.6448(3) 0.2262(2) 0.07033(18) 0.0342(8) Uani 1 d . .
C67 C 0.4943(3) 0.06957(18) 0.14259(18) 0.0308(8) Uani 1 d . .
H67 H 0.4321 0.0934 0.1492 0.037 Uiso 1 calc . .
C68 C 0.4756(4) 0.0295(2) 0.1010(2) 0.0430(10) Uani 1 d . .
H68C H 0.5339 0.0035 0.0959 0.064 Uiso 1 calc . .
H68B H 0.4641 0.0577 0.0596 0.064 Uiso 1 calc . .
H68A H 0.4169 0.0019 0.1211 0.064 Uiso 1 calc . .
C69 C 0.5126(3) 0.02645(19) 0.20669(18) 0.0355(8) Uani 1 d . .
H69C H 0.512 0.0515 0.2355 0.053 Uiso 1 calc . .
H69B H 0.5776 0.0064 0.2026 0.053 Uiso 1 calc . .
H69A H 0.46 -0.0064 0.2235 0.053 Uiso 1 calc . .
C70 C 0.6347(4) 0.2980(2) 0.0527(2) 0.0531(13) Uani 1 d . .
H70 H 0.5684 0.3067 0.0743 0.064 Uiso 1 calc . .
C71 C 0.6361(6) 0.3281(3) -0.0177(3) 0.086(3) Uani 1 d . .
H71C H 0.5753 0.3157 -0.0297 0.128 Uiso 1 calc . .
H71B H 0.6945 0.3136 -0.0405 0.128 Uiso 1 calc . .
H71A H 0.6394 0.3744 -0.0285 0.128 Uiso 1 calc . .
C72 C 0.7143(6) 0.3297(3) 0.0738(4) 0.091(3) Uani 1 d . .
H72C H 0.7776 0.3315 0.0459 0.137 Uiso 1 calc . .
H72B H 0.7225 0.3051 0.1172 0.137 Uiso 1 calc . .
H72A H 0.694 0.3728 0.0721 0.137 Uiso 1 calc . .
C73 C 0.2762(4) 0.1646(2) 0.0692(2) 0.0486(11) Uani 1 d . .
H73C H 0.2327 0.1757 0.0367 0.073 Uiso 1 calc . .
H73B H 0.2409 0.1712 0.1078 0.073 Uiso 1 calc . .
H73A H 0.2948 0.12 0.0782 0.073 Uiso 1 calc . .
C74 C 0.4658(4) 0.1991(3) -0.0285(2) 0.0532(14) Uani 1 d . .
H74C H 0.5285 0.2237 -0.0409 0.08 Uiso 1 calc . .
H74B H 0.4276 0.2109 -0.0638 0.08 Uiso 1 calc . .
H74A H 0.4803 0.1537 -0.0172 0.08 Uiso 1 calc . .
C75 C 0.1951(4) 0.3782(2) 0.0224(2) 0.0464(11) Uani 1 d . .
H75C H 0.1482 0.3424 0.033 0.07 Uiso 1 calc . .
H75B H 0.2037 0.4001 -0.0232 0.07 Uiso 1 calc . .
H75A H 0.1688 0.4079 0.0448 0.07 Uiso 1 calc . .
C76 C 0.4128(5) 0.4130(3) 0.0057(3) 0.0616(15) Uani 1 d . .
H76C H 0.4307 0.4152 -0.0386 0.092 Uiso 1 calc . .
H76B H 0.4724 0.4042 0.0264 0.092 Uiso 1 calc . .
H76A H 0.3851 0.4536 0.0081 0.092 Uiso 1 calc . .
C77 C 0.2435(3) 0.34649(17) 0.16747(16) 0.0257(7) Uani 1 d . .
C78 C 0.1466(3) 0.32062(18) 0.18894(19) 0.0329(8) Uani 1 d . .
C79 C 0.0826(4) 0.3435(2) 0.2308(2) 0.0496(12) Uani 1 d . .
H79 H 0.0169 0.3261 0.2453 0.059 Uiso 1 calc . .
C80 C 0.1130(4) 0.3911(3) 0.2517(3) 0.0568(14) Uani 1 d . .
H80 H 0.0692 0.4052 0.2815 0.068 Uiso 1 calc . .
C81 C 0.2064(4) 0.4178(2) 0.2293(2) 0.0460(11) Uani 1 d . .
H81 H 0.2264 0.4514 0.2427 0.055 Uiso 1 calc . .
C82 C 0.2729(3) 0.39645(18) 0.18701(19) 0.0317(8) Uani 1 d . .
C83 C 0.1106(3) 0.2672(2) 0.1689(2) 0.0372(9) Uani 1 d . .
H83 H 0.1577 0.2648 0.1312 0.045 Uiso 1 calc . .
C84 C 0.0051(4) 0.2772(3) 0.1506(3) 0.0555(13) Uani 1 d . .
H84C H 0.0028 0.3185 0.1181 0.083 Uiso 1 calc . .
H84B H -0.0433 0.2762 0.1879 0.083 Uiso 1 calc . .
H84A H -0.0113 0.2434 0.1344 0.083 Uiso 1 calc . .
C85 C 0.1134(4) 0.2040(2) 0.2212(2) 0.0479(11) Uani 1 d . .
H85C H 0.0684 0.2053 0.259 0.072 Uiso 1 calc . .
H85B H 0.1815 0.1964 0.2309 0.072 Uiso 1 calc . .
H85A H 0.0921 0.1697 0.2072 0.072 Uiso 1 calc . .
C86 C 0.3728(4) 0.4298(2) 0.1630(3) 0.0455(11) Uani 1 d . .
H86 H 0.4139 0.4063 0.1373 0.055 Uiso 1 calc . .
C87 C 0.3620(4) 0.4973(2) 0.1208(4) 0.072(2) Uani 1 d . .
H87C H 0.3209 0.5211 0.1448 0.108 Uiso 1 calc . .
H87B H 0.3301 0.4966 0.085 0.108 Uiso 1 calc . .
H87A H 0.4281 0.5177 0.1053 0.108 Uiso 1 calc . .
C88 C 0.4285(5) 0.4299(4) 0.2170(4) 0.086(3) Uani 1 d . .
H88C H 0.4311 0.3864 0.2457 0.128 Uiso 1 calc . .
H88B H 0.3935 0.4567 0.2402 0.128 Uiso 1 calc . .
H88A H 0.4965 0.4466 0.1998 0.128 Uiso 1 calc . .
C98 C 0.5571(3) 0.02415(19) 0.36578(16) 0.0282(7) Uani 1 d . .
C99 C 0.4848(3) -0.02147(17) 0.37103(17) 0.0276(7) Uani 1 d . .
H99 H 0.507 -0.0639 0.3799 0.033 Uiso 1 calc . .
C100 C 0.3838(3) -0.01257(18) 0.36493(17) 0.0277(7) Uani 1 d . .
C101 C 0.6541(3) -0.0005(2) 0.3890(2) 0.0375(9) Uani 1 d . .
H10C H 0.6648 0.0163 0.4227 0.056 Uiso 1 calc . .
H10B H 0.7094 0.0132 0.354 0.056 Uiso 1 calc . .
H10A H 0.6509 -0.047 0.4052 0.056 Uiso 1 calc . .
C102 C 0.3178(3) -0.07159(19) 0.3859(2) 0.0353(8) Uani 1 d . .
H10F H 0.279 -0.0708 0.3525 0.053 Uiso 1 calc . .
H10E H 0.2724 -0.0728 0.4243 0.053 Uiso 1 calc . .
H10D H 0.3594 -0.1093 0.3943 0.053 Uiso 1 calc . .
C103 C 0.6221(3) 0.12746(18) 0.34720(17) 0.0273(7) Uani 1 d . .
C104 C 0.6176(3) 0.1464(2) 0.40097(18) 0.0327(8) Uani 1 d . .
C105 C 0.6920(4) 0.1868(2) 0.4031(2) 0.0419(10) Uani 1 d . .
H105 H 0.6899 0.1997 0.4395 0.05 Uiso 1 calc . .
C106 C 0.7693(4) 0.2089(2) 0.3536(2) 0.0426(10) Uani 1 d . .
C107 C 0.7706(3) 0.1909(2) 0.3007(2) 0.0403(9) Uani 1 d . .
H107 H 0.8226 0.2066 0.2662 0.048 Uiso 1 calc . .
C108 C 0.6980(3) 0.1503(2) 0.29628(18) 0.0327(8) Uani 1 d . .
C109 C 0.5321(4) 0.1246(3) 0.4544(2) 0.0475(11) Uani 1 d . .
H10I H 0.4699 0.1427 0.44 0.071 Uiso 1 calc . .
H10H H 0.5442 0.1386 0.4896 0.071 Uiso 1 calc . .
H10G H 0.5266 0.0781 0.4684 0.071 Uiso 1 calc . .
C110 C 0.8489(5) 0.2533(3) 0.3567(3) 0.0649(16) Uani 1 d . .
H11F H 0.8509 0.2925 0.3209 0.097 Uiso 1 calc . .
H11E H 0.9138 0.2328 0.3551 0.097 Uiso 1 calc . .
H11D H 0.8335 0.2635 0.3962 0.097 Uiso 1 calc . .
C111 C 0.7010(3) 0.1312(2) 0.23794(19) 0.0364(9) Uani 1 d . .
H11I H 0.6401 0.1452 0.2194 0.055 Uiso 1 calc . .
H11H H 0.7053 0.0849 0.2491 0.055 Uiso 1 calc . .
H11G H 0.7593 0.1511 0.2073 0.055 Uiso 1 calc . .
C112 C 0.2354(3) 0.04695(17) 0.35261(17) 0.0256(7) Uani 1 d . .
C113 C 0.1806(3) 0.04979(17) 0.30466(17) 0.0282(7) Uani 1 d . .
C114 C 0.0776(3) 0.05279(19) 0.3169(2) 0.0343(8) Uani 1 d . .
H114 H 0.0393 0.0527 0.2851 0.041 Uiso 1 calc . .
C115 C 0.0292(3) 0.0559(2) 0.3741(2) 0.0387(9) Uani 1 d . .
C116 C 0.0851(3) 0.0533(2) 0.4210(2) 0.0382(9) Uani 1 d . .
H116 H 0.052 0.0546 0.4608 0.046 Uiso 1 calc . .
C117 C 0.1885(3) 0.0489(2) 0.41152(19) 0.0323(8) Uani 1 d . .
C118 C 0.2320(3) 0.0482(2) 0.24167(18) 0.0348(8) Uani 1 d . .
H11L H 0.1838 0.0567 0.212 0.052 Uiso 1 calc . .
H11K H 0.2607 0.0063 0.246 0.052 Uiso 1 calc . .
H11J H 0.2853 0.0807 0.2257 0.052 Uiso 1 calc . .
C119 C -0.0839(3) 0.0607(3) 0.3861(3) 0.0567(13) Uani 1 d . .
H11O H -0.1147 0.0196 0.3914 0.085 Uiso 1 calc . .
H11N H -0.1062 0.0931 0.3501 0.085 Uiso 1 calc . .
H11M H -0.1036 0.0725 0.4244 0.085 Uiso 1 calc . .
C120 C 0.2482(3) 0.0456(3) 0.4630(2) 0.0436(10) Uani 1 d . .
H12F H 0.2961 0.0812 0.4489 0.065 Uiso 1 calc . .
H12E H 0.2842 0.0055 0.4733 0.065 Uiso 1 calc . .
H12D H 0.2033 0.0478 0.5006 0.065 Uiso 1 calc . .
C89 C 0.4304(5) 0.2474(2) 0.2985(2) 0.0282(13) Uani 0.800(18) d A 1
C90 C 0.3607(5) 0.2473(2) 0.3505(2) 0.0391(15) Uani 0.800(18) d A 1
C91 C 0.3822(6) 0.2787(2) 0.39137(18) 0.049(2) Uani 0.800(18) d A 1
H91 H 0.3345 0.2786 0.4269 0.059 Uiso 0.800(18) calc A 1
C92 C 0.4734(6) 0.3102(2) 0.38037(17) 0.052(2) Uani 0.800(18) d A 1
C93 C 0.5431(5) 0.3103(2) 0.32845(19) 0.0422(16) Uani 0.800(18) d A 1
H93 H 0.6054 0.3318 0.3209 0.051 Uiso 0.800(18) calc A 1
C94 C 0.5216(4) 0.2789(2) 0.28754(18) 0.0360(13) Uani 0.800(18) d A 1
C95 C 0.2582(8) 0.2185(5) 0.3613(4) 0.052(2) Uani 0.800(18) d A 1
H95A H 0.2534 0.1981 0.3292 0.077 Uiso 0.400(9) calc A 1
H95B H 0.2461 0.1868 0.4033 0.077 Uiso 0.400(9) calc A 1
H95C H 0.2084 0.2518 0.3583 0.077 Uiso 0.400(9) calc A 1
H95D H 0.2185 0.2264 0.398 0.077 Uiso 0.400(9) calc A 1
H95E H 0.2258 0.2376 0.3239 0.077 Uiso 0.400(9) calc A 1
H95F H 0.2635 0.1726 0.3689 0.077 Uiso 0.400(9) calc A 1
C96 C 0.5007(12) 0.3418(5) 0.4273(4) 0.092(5) Uani 0.800(18) d A 1
H96A H 0.4441 0.3378 0.461 0.138 Uiso 0.400(9) calc A 1
H96B H 0.5587 0.321 0.4456 0.138 Uiso 0.400(9) calc A 1
H96C H 0.5165 0.3869 0.4053 0.138 Uiso 0.400(9) calc A 1
H96D H 0.5688 0.3593 0.4135 0.138 Uiso 0.400(9) calc A 1
H96E H 0.4542 0.3761 0.429 0.138 Uiso 0.400(9) calc A 1
H96F H 0.4964 0.3102 0.4693 0.138 Uiso 0.400(9) calc A 1
C97 C 0.5880(6) 0.2894(4) 0.2257(5) 0.0425(18) Uani 0.800(18) d A 1
H97A H 0.563 0.2641 0.2025 0.064 Uiso 0.400(9) calc A 1
H97B H 0.5887 0.3345 0.2009 0.064 Uiso 0.400(9) calc A 1
H97C H 0.6559 0.2765 0.2333 0.064 Uiso 0.400(9) calc A 1
H97D H 0.6421 0.3193 0.2219 0.064 Uiso 0.400(9) calc A 1
H97E H 0.6164 0.2489 0.2236 0.064 Uiso 0.400(9) calc A 1
H97F H 0.5491 0.3069 0.1912 0.064 Uiso 0.400(9) calc A 1
C89A C 0.4083(17) 0.2494(13) 0.2984(12) 0.041(7) Uiso 0.200(18) d A 2
C90A C 0.3303(14) 0.2511(10) 0.3454(11) 0.025(5) Uiso 0.200(18) d A 2
C91A C 0.3388(17) 0.2884(10) 0.3835(9) 0.046(6) Uiso 0.200(18) d A 2
H91A H 0.2855 0.2896 0.4156 0.055 Uiso 0.200(18) calc A 2
C92A C 0.425(2) 0.3240(11) 0.3745(11) 0.056(6) Uiso 0.200(18) d A 2
C93A C 0.5035(18) 0.3223(12) 0.3275(11) 0.053(6) Uiso 0.200(18) d A 2
H93A H 0.5627 0.3467 0.3214 0.063 Uiso 0.200(18) calc A 2
C94A C 0.4949(16) 0.2850(14) 0.2895(10) 0.042(6) Uiso 0.200(18) d A 2
C95A C 0.233(2) 0.2278(17) 0.3469(17) 0.040(8) Uiso 0.200(18) d A 2
H95G H 0.1888 0.233 0.3832 0.06 Uiso 0.100(9) calc A 2
H95H H 0.2078 0.2516 0.308 0.06 Uiso 0.100(9) calc A 2
H95I H 0.2366 0.1827 0.3503 0.06 Uiso 0.100(9) calc A 2
H95J H 0.2333 0.2119 0.3111 0.06 Uiso 0.100(9) calc A 2
H95K H 0.2144 0.1933 0.3864 0.06 Uiso 0.100(9) calc A 2
H95L H 0.1855 0.2622 0.344 0.06 Uiso 0.100(9) calc A 2
C96A C 0.436(3) 0.3622(19) 0.4212(18) 0.070(9) Uiso 0.200(18) d A 2
H96G H 0.3744 0.3581 0.4509 0.106 Uiso 0.100(9) calc A 2
H96H H 0.4917 0.3452 0.4445 0.106 Uiso 0.100(9) calc A 2
H96I H 0.4499 0.4071 0.3972 0.106 Uiso 0.100(9) calc A 2
H96J H 0.5029 0.3822 0.4108 0.106 Uiso 0.100(9) calc A 2
H96K H 0.3857 0.3951 0.4172 0.106 Uiso 0.100(9) calc A 2
H96L H 0.4274 0.3332 0.4646 0.106 Uiso 0.100(9) calc A 2
C97A C 0.583(4) 0.293(4) 0.239(3) 0.081(16) Uiso 0.200(18) d A 2
H97G H 0.5738 0.2655 0.2138 0.122 Uiso 0.100(9) calc A 2
H97H H 0.5897 0.337 0.2125 0.122 Uiso 0.100(9) calc A 2
H97I H 0.6433 0.2801 0.2589 0.122 Uiso 0.100(9) calc A 2
H97J H 0.6307 0.3229 0.243 0.122 Uiso 0.100(9) calc A 2
H97K H 0.6148 0.2514 0.2443 0.122 Uiso 0.100(9) calc A 2
H97L H 0.5613 0.3083 0.1979 0.122 Uiso 0.100(9) calc A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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.

One of the mes-groups of the bridging imidi ligand is disordered and was
 modelled over two positions. Both components were contained as rigid bodies
 using AFIX66 and the atoms of the lower occupancy part were left isotropic.

 The unit cell also contains a poorly defined toluene solvate molecule that
 have been treated as a diffuse contribution to the overall scattering 
 without specific atom positions by SQUEEZE/PLATON

 Details as follows:

loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.500  0.500  0.500       640       154 ' '
_platon_squeeze_details

;
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
In1 N3 2.005(3) . ?
In1 N1 2.080(3) . ?
In1 N2 2.088(3) . ?
In2 N8 2.020(3) . ?
In2 N6 2.083(3) . ?
In2 N7 2.086(3) . ?
Zn1 N3 1.890(3) . ?
Zn1 N4 1.947(3) . ?
Zn1 N5 1.971(3) . ?
Zn2 N8 1.878(3) . ?
Zn2 N10 1.947(3) . ?
Zn2 N9 1.967(3) . ?
Si1 O1 1.645(3) . ?
Si1 N1 1.729(3) . ?
Si1 C14 1.869(4) . ?
Si1 C13 1.874(5) . ?
Si2 O1 1.634(3) . ?
Si2 N2 1.722(3) . ?
Si2 C16 1.861(5) . ?
Si2 C15 1.877(5) . ?
Si3 O2 1.644(3) . ?
Si3 N6 1.717(3) . ?
Si3 C74 1.865(4) . ?
Si3 C73 1.874(6) . ?
Si4 O2 1.635(3) . ?
Si4 N7 1.714(3) . ?
Si4 C76 1.861(6) . ?
Si4 C75 1.869(5) . ?
N1 C1 1.427(5) . ?
N2 C17 1.436(5) . ?
N3 C29 1.419(5) . ?
N4 C38 1.341(5) . ?
N4 C43 1.441(5) . ?
N5 C40 1.329(5) . ?
N5 C52 1.432(5) . ?
N6 C61 1.441(5) . ?
N7 C77 1.444(4) . ?
N8 C89A 1.429(15) . ?
N8 C89 1.456(4) . ?
N9 C98 1.324(5) . ?
N9 C103 1.440(5) . ?
N10 C100 1.339(5) . ?
N10 C112 1.448(5) . ?
C1 C6 1.411(6) . ?
C1 C2 1.412(6) . ?
C2 C3 1.399(6) . ?
C2 C7 1.516(6) . ?
C3 C4 1.375(7) . ?
C3 H3 0.95 . ?
C4 C5 1.380(7) . ?
C4 H4 0.95 . ?
C5 C6 1.392(6) . ?
C5 H5 0.95 . ?
C6 C10 1.523(6) . ?
C7 C8 1.530(7) . ?
C7 C9 1.531(7) . ?
C7 H7 1 . ?
C8 H8C 0.98 . ?
C8 H8B 0.98 . ?
C8 H8A 0.98 . ?
C9 H9C 0.98 . ?
C9 H9B 0.98 . ?
C9 H9A 0.98 . ?
C10 C11 1.521(7) . ?
C10 C12 1.531(7) . ?
C10 H10 1 . ?
C11 H11C 0.98 . ?
C11 H11B 0.98 . ?
C11 H11A 0.98 . ?
C12 H12C 0.98 . ?
C12 H12B 0.98 . ?
C12 H12A 0.98 . ?
C13 H13C 0.98 . ?
C13 H13B 0.98 . ?
C13 H13A 0.98 . ?
C14 H14C 0.98 . ?
C14 H14B 0.98 . ?
C14 H14A 0.98 . ?
C15 H15C 0.98 . ?
C15 H15B 0.98 . ?
C15 H15A 0.98 . ?
C16 H16C 0.98 . ?
C16 H16B 0.98 . ?
C16 H16A 0.98 . ?
C17 C22 1.402(6) . ?
C17 C18 1.422(6) . ?
C18 C19 1.386(6) . ?
C18 C23 1.515(7) . ?
C19 C20 1.368(8) . ?
C19 H19 0.95 . ?
C20 C21 1.389(8) . ?
C20 H20 0.95 . ?
C21 C22 1.392(7) . ?
C21 H21 0.95 . ?
C22 C26 1.510(6) . ?
C23 C25 1.526(6) . ?
C23 C24 1.530(7) . ?
C23 H23 1 . ?
C24 H24C 0.98 . ?
C24 H24B 0.98 . ?
C24 H24A 0.98 . ?
C25 H25C 0.98 . ?
C25 H25B 0.98 . ?
C25 H25A 0.98 . ?
C26 C28 1.523(7) . ?
C26 C27 1.538(7) . ?
C26 H26 1 . ?
C27 H27C 0.98 . ?
C27 H27B 0.98 . ?
C27 H27A 0.98 . ?
C28 H28C 0.98 . ?
C28 H28B 0.98 . ?
C28 H28A 0.98 . ?
C29 C34 1.413(5) . ?
C29 C30 1.414(6) . ?
C30 C31 1.398(6) . ?
C30 C35 1.495(5) . ?
C31 C32 1.373(6) . ?
C31 H31 0.95 . ?
C32 C33 1.394(7) . ?
C32 C36 1.505(6) . ?
C33 C34 1.377(6) . ?
C33 H33 0.95 . ?
C34 C37 1.510(6) . ?
C35 H35C 0.98 . ?
C35 H35B 0.98 . ?
C35 H35A 0.98 . ?
C36 H36C 0.98 . ?
C36 H36B 0.98 . ?
C36 H36A 0.98 . ?
C37 H37C 0.98 . ?
C37 H37B 0.98 . ?
C37 H37A 0.98 . ?
C38 C39 1.396(6) . ?
C38 C41 1.511(5) . ?
C39 C40 1.400(6) . ?
C39 H39 0.95 . ?
C40 C42 1.518(5) . ?
C41 H41C 0.98 . ?
C41 H41B 0.98 . ?
C41 H41A 0.98 . ?
C42 H42C 0.98 . ?
C42 H42B 0.98 . ?
C42 H42A 0.98 . ?
C43 C48 1.396(6) . ?
C43 C44 1.397(6) . ?
C44 C45 1.399(6) . ?
C44 C49 1.497(6) . ?
C45 C46 1.374(7) . ?
C45 H45 0.95 . ?
C46 C47 1.404(7) . ?
C46 C50 1.507(6) . ?
C47 C48 1.397(6) . ?
C47 H47 0.95 . ?
C48 C51 1.509(7) . ?
C49 H49C 0.98 . ?
C49 H49B 0.98 . ?
C49 H49A 0.98 . ?
C50 H50C 0.98 . ?
C50 H50B 0.98 . ?
C50 H50A 0.98 . ?
C51 H51C 0.98 . ?
C51 H51B 0.98 . ?
C51 H51A 0.98 . ?
C52 C53 1.394(6) . ?
C52 C57 1.396(6) . ?
C53 C54 1.395(6) . ?
C53 C58 1.502(6) . ?
C54 C55 1.393(7) . ?
C54 H54 0.95 . ?
C55 C56 1.381(7) . ?
C55 C59 1.518(6) . ?
C56 C57 1.393(6) . ?
C56 H56 0.95 . ?
C57 C60 1.510(7) . ?
C58 H58C 0.98 . ?
C58 H58B 0.98 . ?
C58 H58A 0.98 . ?
C59 H59C 0.98 . ?
C59 H59B 0.98 . ?
C59 H59A 0.98 . ?
C60 H60C 0.98 . ?
C60 H60B 0.98 . ?
C60 H60A 0.98 . ?
C61 C62 1.409(5) . ?
C61 C66 1.412(6) . ?
C62 C63 1.394(5) . ?
C62 C67 1.509(6) . ?
C63 C64 1.389(6) . ?
C63 H63 0.95 . ?
C64 C65 1.371(7) . ?
C64 H64 0.95 . ?
C65 C66 1.395(6) . ?
C65 H65 0.95 . ?
C66 C70 1.522(6) . ?
C67 C69 1.515(5) . ?
C67 C68 1.535(5) . ?
C67 H67 1 . ?
C68 H68C 0.98 . ?
C68 H68B 0.98 . ?
C68 H68A 0.98 . ?
C69 H69C 0.98 . ?
C69 H69B 0.98 . ?
C69 H69A 0.98 . ?
C70 C71 1.517(8) . ?
C70 C72 1.520(9) . ?
C70 H70 1 . ?
C71 H71C 0.98 . ?
C71 H71B 0.98 . ?
C71 H71A 0.98 . ?
C72 H72C 0.98 . ?
C72 H72B 0.98 . ?
C72 H72A 0.98 . ?
C73 H73C 0.98 . ?
C73 H73B 0.98 . ?
C73 H73A 0.98 . ?
C74 H74C 0.98 . ?
C74 H74B 0.98 . ?
C74 H74A 0.98 . ?
C75 H75C 0.98 . ?
C75 H75B 0.98 . ?
C75 H75A 0.98 . ?
C76 H76C 0.98 . ?
C76 H76B 0.98 . ?
C76 H76A 0.98 . ?
C77 C78 1.403(6) . ?
C77 C82 1.407(5) . ?
C78 C79 1.391(6) . ?
C78 C83 1.516(6) . ?
C79 C80 1.386(8) . ?
C79 H79 0.95 . ?
C80 C81 1.370(8) . ?
C80 H80 0.95 . ?
C81 C82 1.397(6) . ?
C81 H81 0.95 . ?
C82 C86 1.504(6) . ?
C83 C85 1.524(6) . ?
C83 C84 1.541(6) . ?
C83 H83 1 . ?
C84 H84C 0.98 . ?
C84 H84B 0.98 . ?
C84 H84A 0.98 . ?
C85 H85C 0.98 . ?
C85 H85B 0.98 . ?
C85 H85A 0.98 . ?
C86 C87 1.517(7) . ?
C86 C88 1.532(8) . ?
C86 H86 1 . ?
C87 H87C 0.98 . ?
C87 H87B 0.98 . ?
C87 H87A 0.98 . ?
C88 H88C 0.98 . ?
C88 H88B 0.98 . ?
C88 H88A 0.98 . ?
C98 C99 1.398(6) . ?
C98 C101 1.513(5) . ?
C99 C100 1.400(5) . ?
C99 H99 0.95 . ?
C100 C102 1.515(5) . ?
C101 H10C 0.98 . ?
C101 H10B 0.98 . ?
C101 H10A 0.98 . ?
C102 H10F 0.98 . ?
C102 H10E 0.98 . ?
C102 H10D 0.98 . ?
C103 C108 1.394(6) . ?
C103 C104 1.400(5) . ?
C104 C105 1.389(6) . ?
C104 C109 1.509(6) . ?
C105 C106 1.386(7) . ?
C105 H105 0.95 . ?
C106 C107 1.374(6) . ?
C106 C110 1.510(6) . ?
C107 C108 1.391(6) . ?
C107 H107 0.95 . ?
C108 C111 1.504(5) . ?
C109 H10I 0.98 . ?
C109 H10H 0.98 . ?
C109 H10G 0.98 . ?
C110 H11F 0.98 . ?
C110 H11E 0.98 . ?
C110 H11D 0.98 . ?
C111 H11I 0.98 . ?
C111 H11H 0.98 . ?
C111 H11G 0.98 . ?
C112 C113 1.391(5) . ?
C112 C117 1.399(5) . ?
C113 C114 1.387(6) . ?
C113 C118 1.498(5) . ?
C114 C115 1.378(7) . ?
C114 H114 0.95 . ?
C115 C116 1.383(6) . ?
C115 C119 1.524(6) . ?
C116 C117 1.393(6) . ?
C116 H116 0.95 . ?
C117 C120 1.499(5) . ?
C118 H11L 0.98 . ?
C118 H11K 0.98 . ?
C118 H11J 0.98 . ?
C119 H11O 0.98 . ?
C119 H11N 0.98 . ?
C119 H11M 0.98 . ?
C120 H12F 0.98 . ?
C120 H12E 0.98 . ?
C120 H12D 0.98 . ?
C89 C90 1.39 . ?
C89 C94 1.39 . ?
C90 C91 1.39 . ?
C90 C95 1.501(9) . ?
C91 C92 1.39 . ?
C91 H91 0.95 . ?
C92 C93 1.39 . ?
C92 C96 1.540(7) . ?
C93 C94 1.39 . ?
C93 H93 0.95 . ?
C94 C97 1.498(8) . ?
C95 H95A 0.98 . ?
C95 H95B 0.98 . ?
C95 H95C 0.98 . ?
C95 H95D 0.98 . ?
C95 H95E 0.98 . ?
C95 H95F 0.98 . ?
C96 H96A 0.98 . ?
C96 H96B 0.98 . ?
C96 H96C 0.98 . ?
C96 H96D 0.98 . ?
C96 H96E 0.98 . ?
C96 H96F 0.98 . ?
C97 H97A 0.98 . ?
C97 H97B 0.98 . ?
C97 H97C 0.98 . ?
C97 H97D 0.98 . ?
C97 H97E 0.98 . ?
C97 H97F 0.98 . ?
C89A C90A 1.39 . ?
C89A C94A 1.39 . ?
C90A C91A 1.39 . ?
C90A C95A 1.42(3) . ?
C91A C92A 1.39 . ?
C91A H91A 0.95 . ?
C92A C93A 1.39 . ?
C92A C96A 1.58(4) . ?
C93A C94A 1.39 . ?
C93A H93A 0.95 . ?
C94A C97A 1.49(2) . ?
C95A H95G 0.98 . ?
C95A H95H 0.98 . ?
C95A H95I 0.98 . ?
C95A H95J 0.98 . ?
C95A H95K 0.98 . ?
C95A H95L 0.98 . ?
C96A H96G 0.98 . ?
C96A H96H 0.98 . ?
C96A H96I 0.98 . ?
C96A H96J 0.98 . ?
C96A H96K 0.98 . ?
C96A H96L 0.98 . ?
C97A H97G 0.98 . ?
C97A H97H 0.98 . ?
C97A H97I 0.98 . ?
C97A H97J 0.98 . ?
C97A H97K 0.98 . ?
C97A H97L 0.98 . ?

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 In1 N1 126.43(13) . . ?
N3 In1 N2 125.21(13) . . ?
N1 In1 N2 107.95(13) . . ?
N8 In2 N6 124.66(12) . . ?
N8 In2 N7 128.03(13) . . ?
N6 In2 N7 106.60(11) . . ?
N3 Zn1 N4 134.63(14) . . ?
N3 Zn1 N5 126.53(14) . . ?
N4 Zn1 N5 98.42(13) . . ?
N8 Zn2 N10 137.94(14) . . ?
N8 Zn2 N9 124.87(14) . . ?
N10 Zn2 N9 96.94(13) . . ?
O1 Si1 N1 107.99(16) . . ?
O1 Si1 C14 108.9(2) . . ?
N1 Si1 C14 112.2(2) . . ?
O1 Si1 C13 107.3(2) . . ?
N1 Si1 C13 110.10(19) . . ?
C14 Si1 C13 110.2(2) . . ?
O1 Si2 N2 107.84(16) . . ?
O1 Si2 C16 106.9(2) . . ?
N2 Si2 C16 112.9(2) . . ?
O1 Si2 C15 109.9(2) . . ?
N2 Si2 C15 111.66(19) . . ?
C16 Si2 C15 107.4(2) . . ?
O2 Si3 N6 108.53(16) . . ?
O2 Si3 C74 109.97(19) . . ?
N6 Si3 C74 111.0(2) . . ?
O2 Si3 C73 105.3(2) . . ?
N6 Si3 C73 111.78(19) . . ?
C74 Si3 C73 110.2(3) . . ?
O2 Si4 N7 107.66(14) . . ?
O2 Si4 C76 106.4(2) . . ?
N7 Si4 C76 114.0(2) . . ?
O2 Si4 C75 109.17(19) . . ?
N7 Si4 C75 111.61(18) . . ?
C76 Si4 C75 107.8(3) . . ?
Si2 O1 Si1 142.33(19) . . ?
Si4 O2 Si3 142.56(18) . . ?
C1 N1 Si1 121.7(3) . . ?
C1 N1 In1 124.6(2) . . ?
Si1 N1 In1 113.34(17) . . ?
C17 N2 Si2 122.9(3) . . ?
C17 N2 In1 118.1(2) . . ?
Si2 N2 In1 118.52(17) . . ?
C29 N3 Zn1 109.3(2) . . ?
C29 N3 In1 120.7(2) . . ?
Zn1 N3 In1 128.70(18) . . ?
C38 N4 C43 117.5(3) . . ?
C38 N4 Zn1 119.7(3) . . ?
C43 N4 Zn1 122.6(2) . . ?
C40 N5 C52 118.8(3) . . ?
C40 N5 Zn1 120.1(3) . . ?
C52 N5 Zn1 120.5(3) . . ?
C61 N6 Si3 121.2(2) . . ?
C61 N6 In2 123.8(2) . . ?
Si3 N6 In2 114.43(16) . . ?
C77 N7 Si4 122.1(2) . . ?
C77 N7 In2 117.2(2) . . ?
Si4 N7 In2 120.75(16) . . ?
C89A N8 Zn2 114.0(12) . . ?
C89 N8 Zn2 109.9(3) . . ?
C89A N8 In2 117.6(12) . . ?
C89 N8 In2 120.1(3) . . ?
Zn2 N8 In2 128.30(16) . . ?
C98 N9 C103 118.1(3) . . ?
C98 N9 Zn2 121.2(3) . . ?
C103 N9 Zn2 120.7(2) . . ?
C100 N10 C112 117.0(3) . . ?
C100 N10 Zn2 121.5(2) . . ?
C112 N10 Zn2 120.9(2) . . ?
C6 C1 C2 119.0(4) . . ?
C6 C1 N1 120.5(4) . . ?
C2 C1 N1 120.5(4) . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 C7 117.8(4) . . ?
C1 C2 C7 122.7(4) . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 121.7(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 119.1(4) . . ?
C5 C6 C10 118.2(4) . . ?
C1 C6 C10 122.7(4) . . ?
C2 C7 C8 112.8(4) . . ?
C2 C7 C9 110.6(4) . . ?
C8 C7 C9 110.0(4) . . ?
C2 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
C7 C8 H8C 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8C C8 H8B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
H8C C8 H8A 109.5 . . ?
H8B C8 H8A 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9C C9 H9B 109.5 . . ?
C7 C9 H9A 109.5 . . ?
H9C C9 H9A 109.5 . . ?
H9B C9 H9A 109.5 . . ?
C11 C10 C6 111.7(4) . . ?
C11 C10 C12 110.4(4) . . ?
C6 C10 C12 112.8(4) . . ?
C11 C10 H10 107.2 . . ?
C6 C10 H10 107.2 . . ?
C12 C10 H10 107.2 . . ?
C10 C11 H11C 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11C C11 H11B 109.5 . . ?
C10 C11 H11A 109.5 . . ?
H11C C11 H11A 109.5 . . ?
H11B C11 H11A 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12C C12 H12B 109.5 . . ?
C10 C12 H12A 109.5 . . ?
H12C C12 H12A 109.5 . . ?
H12B C12 H12A 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13C C13 H13B 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15C C15 H15B 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16C C16 H16B 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
H16C C16 H16A 109.5 . . ?
H16B C16 H16A 109.5 . . ?
C22 C17 C18 119.9(4) . . ?
C22 C17 N2 120.8(4) . . ?
C18 C17 N2 119.3(4) . . ?
C19 C18 C17 118.6(4) . . ?
C19 C18 C23 118.6(4) . . ?
C17 C18 C23 122.7(4) . . ?
C20 C19 C18 122.1(5) . . ?
C20 C19 H19 119 . . ?
C18 C19 H19 119 . . ?
C19 C20 C21 118.9(4) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C20 C21 C22 121.9(5) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C17 118.5(4) . . ?
C21 C22 C26 119.1(4) . . ?
C17 C22 C26 122.4(4) . . ?
C18 C23 C25 109.9(4) . . ?
C18 C23 C24 112.6(4) . . ?
C25 C23 C24 111.0(4) . . ?
C18 C23 H23 107.7 . . ?
C25 C23 H23 107.7 . . ?
C24 C23 H23 107.7 . . ?
C23 C24 H24C 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24C C24 H24B 109.5 . . ?
C23 C24 H24A 109.5 . . ?
H24C C24 H24A 109.5 . . ?
H24B C24 H24A 109.5 . . ?
C23 C25 H25C 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25C C25 H25B 109.5 . . ?
C23 C25 H25A 109.5 . . ?
H25C C25 H25A 109.5 . . ?
H25B C25 H25A 109.5 . . ?
C22 C26 C28 112.2(4) . . ?
C22 C26 C27 109.4(4) . . ?
C28 C26 C27 110.2(4) . . ?
C22 C26 H26 108.3 . . ?
C28 C26 H26 108.3 . . ?
C27 C26 H26 108.3 . . ?
C26 C27 H27C 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27C C27 H27B 109.5 . . ?
C26 C27 H27A 109.5 . . ?
H27C C27 H27A 109.5 . . ?
H27B C27 H27A 109.5 . . ?
C26 C28 H28C 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28C C28 H28B 109.5 . . ?
C26 C28 H28A 109.5 . . ?
H28C C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
C34 C29 C30 118.1(4) . . ?
C34 C29 N3 120.3(4) . . ?
C30 C29 N3 121.5(3) . . ?
C31 C30 C29 119.5(4) . . ?
C31 C30 C35 119.8(4) . . ?
C29 C30 C35 120.7(4) . . ?
C32 C31 C30 122.2(4) . . ?
C32 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
C31 C32 C33 117.5(4) . . ?
C31 C32 C36 121.2(4) . . ?
C33 C32 C36 121.3(4) . . ?
C34 C33 C32 122.6(4) . . ?
C34 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C33 C34 C29 119.6(4) . . ?
C33 C34 C37 120.3(4) . . ?
C29 C34 C37 120.0(4) . . ?
C30 C35 H35C 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35C C35 H35B 109.5 . . ?
C30 C35 H35A 109.5 . . ?
H35C C35 H35A 109.5 . . ?
H35B C35 H35A 109.5 . . ?
C32 C36 H36C 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36C C36 H36B 109.5 . . ?
C32 C36 H36A 109.5 . . ?
H36C C36 H36A 109.5 . . ?
H36B C36 H36A 109.5 . . ?
C34 C37 H37C 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37C C37 H37B 109.5 . . ?
C34 C37 H37A 109.5 . . ?
H37C C37 H37A 109.5 . . ?
H37B C37 H37A 109.5 . . ?
N4 C38 C39 124.6(4) . . ?
N4 C38 C41 118.8(4) . . ?
C39 C38 C41 116.6(3) . . ?
C38 C39 C40 129.0(4) . . ?
C38 C39 H39 115.5 . . ?
C40 C39 H39 115.5 . . ?
N5 C40 C39 124.3(4) . . ?
N5 C40 C42 119.4(4) . . ?
C39 C40 C42 116.2(4) . . ?
C38 C41 H41C 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41C C41 H41B 109.5 . . ?
C38 C41 H41A 109.5 . . ?
H41C C41 H41A 109.5 . . ?
H41B C41 H41A 109.5 . . ?
C40 C42 H42C 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42C C42 H42B 109.5 . . ?
C40 C42 H42A 109.5 . . ?
H42C C42 H42A 109.5 . . ?
H42B C42 H42A 109.5 . . ?
C48 C43 C44 121.2(4) . . ?
C48 C43 N4 118.4(4) . . ?
C44 C43 N4 120.4(4) . . ?
C43 C44 C45 118.1(4) . . ?
C43 C44 C49 120.6(4) . . ?
C45 C44 C49 121.3(4) . . ?
C46 C45 C44 122.7(4) . . ?
C46 C45 H45 118.7 . . ?
C44 C45 H45 118.7 . . ?
C45 C46 C47 117.9(4) . . ?
C45 C46 C50 122.3(5) . . ?
C47 C46 C50 119.8(5) . . ?
C48 C47 C46 121.7(4) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C43 C48 C47 118.4(4) . . ?
C43 C48 C51 121.6(4) . . ?
C47 C48 C51 120.0(4) . . ?
C44 C49 H49C 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49C C49 H49B 109.5 . . ?
C44 C49 H49A 109.5 . . ?
H49C C49 H49A 109.5 . . ?
H49B C49 H49A 109.5 . . ?
C46 C50 H50C 109.5 . . ?
C46 C50 H50B 109.5 . . ?
H50C C50 H50B 109.5 . . ?
C46 C50 H50A 109.5 . . ?
H50C C50 H50A 109.5 . . ?
H50B C50 H50A 109.5 . . ?
C48 C51 H51C 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51C C51 H51B 109.5 . . ?
C48 C51 H51A 109.5 . . ?
H51C C51 H51A 109.5 . . ?
H51B C51 H51A 109.5 . . ?
C53 C52 C57 120.7(4) . . ?
C53 C52 N5 118.7(4) . . ?
C57 C52 N5 120.6(4) . . ?
C52 C53 C54 119.1(4) . . ?
C52 C53 C58 120.6(4) . . ?
C54 C53 C58 120.3(4) . . ?
C55 C54 C53 121.1(5) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C56 C55 C54 118.5(4) . . ?
C56 C55 C59 122.1(5) . . ?
C54 C55 C59 119.3(5) . . ?
C55 C56 C57 122.0(4) . . ?
C55 C56 H56 119 . . ?
C57 C56 H56 119 . . ?
C56 C57 C52 118.5(4) . . ?
C56 C57 C60 120.2(4) . . ?
C52 C57 C60 121.3(4) . . ?
C53 C58 H58C 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58C C58 H58B 109.5 . . ?
C53 C58 H58A 109.5 . . ?
H58C C58 H58A 109.5 . . ?
H58B C58 H58A 109.5 . . ?
C55 C59 H59C 109.5 . . ?
C55 C59 H59B 109.5 . . ?
H59C C59 H59B 109.5 . . ?
C55 C59 H59A 109.5 . . ?
H59C C59 H59A 109.5 . . ?
H59B C59 H59A 109.5 . . ?
C57 C60 H60C 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60C C60 H60B 109.5 . . ?
C57 C60 H60A 109.5 . . ?
H60C C60 H60A 109.5 . . ?
H60B C60 H60A 109.5 . . ?
C62 C61 C66 119.7(3) . . ?
C62 C61 N6 119.9(3) . . ?
C66 C61 N6 120.3(3) . . ?
C63 C62 C61 119.2(4) . . ?
C63 C62 C67 118.2(3) . . ?
C61 C62 C67 122.6(3) . . ?
C64 C63 C62 121.2(4) . . ?
C64 C63 H63 119.4 . . ?
C62 C63 H63 119.4 . . ?
C65 C64 C63 119.0(4) . . ?
C65 C64 H64 120.5 . . ?
C63 C64 H64 120.5 . . ?
C64 C65 C66 122.3(4) . . ?
C64 C65 H65 118.9 . . ?
C66 C65 H65 118.9 . . ?
C65 C66 C61 118.4(4) . . ?
C65 C66 C70 118.6(4) . . ?
C61 C66 C70 123.0(4) . . ?
C62 C67 C69 111.9(3) . . ?
C62 C67 C68 112.3(3) . . ?
C69 C67 C68 109.8(3) . . ?
C62 C67 H67 107.5 . . ?
C69 C67 H67 107.5 . . ?
C68 C67 H67 107.5 . . ?
C67 C68 H68C 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68C C68 H68B 109.5 . . ?
C67 C68 H68A 109.5 . . ?
H68C C68 H68A 109.5 . . ?
H68B C68 H68A 109.5 . . ?
C67 C69 H69C 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69C C69 H69B 109.5 . . ?
C67 C69 H69A 109.5 . . ?
H69C C69 H69A 109.5 . . ?
H69B C69 H69A 109.5 . . ?
C71 C70 C72 109.4(5) . . ?
C71 C70 C66 111.3(4) . . ?
C72 C70 C66 113.2(6) . . ?
C71 C70 H70 107.6 . . ?
C72 C70 H70 107.6 . . ?
C66 C70 H70 107.6 . . ?
C70 C71 H71C 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71C C71 H71B 109.5 . . ?
C70 C71 H71A 109.5 . . ?
H71C C71 H71A 109.5 . . ?
H71B C71 H71A 109.5 . . ?
C70 C72 H72C 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72C C72 H72B 109.5 . . ?
C70 C72 H72A 109.5 . . ?
H72C C72 H72A 109.5 . . ?
H72B C72 H72A 109.5 . . ?
Si3 C73 H73C 109.5 . . ?
Si3 C73 H73B 109.5 . . ?
H73C C73 H73B 109.5 . . ?
Si3 C73 H73A 109.5 . . ?
H73C C73 H73A 109.5 . . ?
H73B C73 H73A 109.5 . . ?
Si3 C74 H74C 109.5 . . ?
Si3 C74 H74B 109.5 . . ?
H74C C74 H74B 109.5 . . ?
Si3 C74 H74A 109.5 . . ?
H74C C74 H74A 109.5 . . ?
H74B C74 H74A 109.5 . . ?
Si4 C75 H75C 109.5 . . ?
Si4 C75 H75B 109.5 . . ?
H75C C75 H75B 109.5 . . ?
Si4 C75 H75A 109.5 . . ?
H75C C75 H75A 109.5 . . ?
H75B C75 H75A 109.5 . . ?
Si4 C76 H76C 109.5 . . ?
Si4 C76 H76B 109.5 . . ?
H76C C76 H76B 109.5 . . ?
Si4 C76 H76A 109.5 . . ?
H76C C76 H76A 109.5 . . ?
H76B C76 H76A 109.5 . . ?
C78 C77 C82 119.4(3) . . ?
C78 C77 N7 119.6(3) . . ?
C82 C77 N7 121.0(3) . . ?
C79 C78 C77 119.3(4) . . ?
C79 C78 C83 119.0(4) . . ?
C77 C78 C83 121.7(3) . . ?
C80 C79 C78 121.2(5) . . ?
C80 C79 H79 119.4 . . ?
C78 C79 H79 119.4 . . ?
C81 C80 C79 119.6(4) . . ?
C81 C80 H80 120.2 . . ?
C79 C80 H80 120.2 . . ?
C80 C81 C82 121.0(4) . . ?
C80 C81 H81 119.5 . . ?
C82 C81 H81 119.5 . . ?
C81 C82 C77 119.4(4) . . ?
C81 C82 C86 117.6(4) . . ?
C77 C82 C86 123.0(4) . . ?
C78 C83 C85 110.2(4) . . ?
C78 C83 C84 113.3(4) . . ?
C85 C83 C84 109.6(4) . . ?
C78 C83 H83 107.9 . . ?
C85 C83 H83 107.9 . . ?
C84 C83 H83 107.9 . . ?
C83 C84 H84C 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84C C84 H84B 109.5 . . ?
C83 C84 H84A 109.5 . . ?
H84C C84 H84A 109.5 . . ?
H84B C84 H84A 109.5 . . ?
C83 C85 H85C 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85C C85 H85B 109.5 . . ?
C83 C85 H85A 109.5 . . ?
H85C C85 H85A 109.5 . . ?
H85B C85 H85A 109.5 . . ?
C82 C86 C87 111.1(4) . . ?
C82 C86 C88 111.9(5) . . ?
C87 C86 C88 110.1(5) . . ?
C82 C86 H86 107.9 . . ?
C87 C86 H86 107.9 . . ?
C88 C86 H86 107.9 . . ?
C86 C87 H87C 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87C C87 H87B 109.5 . . ?
C86 C87 H87A 109.5 . . ?
H87C C87 H87A 109.5 . . ?
H87B C87 H87A 109.5 . . ?
C86 C88 H88C 109.5 . . ?
C86 C88 H88B 109.5 . . ?
H88C C88 H88B 109.5 . . ?
C86 C88 H88A 109.5 . . ?
H88C C88 H88A 109.5 . . ?
H88B C88 H88A 109.5 . . ?
N9 C98 C99 124.5(3) . . ?
N9 C98 C101 119.0(4) . . ?
C99 C98 C101 116.5(4) . . ?
C98 C99 C100 128.3(4) . . ?
C98 C99 H99 115.8 . . ?
C100 C99 H99 115.8 . . ?
N10 C100 C99 124.0(3) . . ?
N10 C100 C102 119.0(3) . . ?
C99 C100 C102 116.9(3) . . ?
C98 C101 H10C 109.5 . . ?
C98 C101 H10B 109.5 . . ?
H10C C101 H10B 109.5 . . ?
C98 C101 H10A 109.5 . . ?
H10C C101 H10A 109.5 . . ?
H10B C101 H10A 109.5 . . ?
C100 C102 H10F 109.5 . . ?
C100 C102 H10E 109.5 . . ?
H10F C102 H10E 109.5 . . ?
C100 C102 H10D 109.5 . . ?
H10F C102 H10D 109.5 . . ?
H10E C102 H10D 109.5 . . ?
C108 C103 C104 120.6(4) . . ?
C108 C103 N9 119.9(3) . . ?
C104 C103 N9 119.5(3) . . ?
C105 C104 C103 118.5(4) . . ?
C105 C104 C109 121.0(4) . . ?
C103 C104 C109 120.5(4) . . ?
C106 C105 C104 121.7(4) . . ?
C106 C105 H105 119.1 . . ?
C104 C105 H105 119.1 . . ?
C107 C106 C105 118.6(4) . . ?
C107 C106 C110 120.6(4) . . ?
C105 C106 C110 120.8(4) . . ?
C106 C107 C108 121.9(4) . . ?
C106 C107 H107 119.1 . . ?
C108 C107 H107 119.1 . . ?
C107 C108 C103 118.7(4) . . ?
C107 C108 C111 121.0(4) . . ?
C103 C108 C111 120.4(4) . . ?
C104 C109 H10I 109.5 . . ?
C104 C109 H10H 109.5 . . ?
H10I C109 H10H 109.5 . . ?
C104 C109 H10G 109.5 . . ?
H10I C109 H10G 109.5 . . ?
H10H C109 H10G 109.5 . . ?
C106 C110 H11F 109.5 . . ?
C106 C110 H11E 109.5 . . ?
H11F C110 H11E 109.5 . . ?
C106 C110 H11D 109.5 . . ?
H11F C110 H11D 109.5 . . ?
H11E C110 H11D 109.5 . . ?
C108 C111 H11I 109.5 . . ?
C108 C111 H11H 109.5 . . ?
H11I C111 H11H 109.5 . . ?
C108 C111 H11G 109.5 . . ?
H11I C111 H11G 109.5 . . ?
H11H C111 H11G 109.5 . . ?
C113 C112 C117 121.1(3) . . ?
C113 C112 N10 120.8(3) . . ?
C117 C112 N10 118.1(3) . . ?
C114 C113 C112 118.5(4) . . ?
C114 C113 C118 121.0(3) . . ?
C112 C113 C118 120.4(3) . . ?
C115 C114 C113 121.8(4) . . ?
C115 C114 H114 119.1 . . ?
C113 C114 H114 119.1 . . ?
C114 C115 C116 118.8(4) . . ?
C114 C115 C119 120.9(4) . . ?
C116 C115 C119 120.3(4) . . ?
C115 C116 C117 121.6(4) . . ?
C115 C116 H116 119.2 . . ?
C117 C116 H116 119.2 . . ?
C116 C117 C112 118.1(4) . . ?
C116 C117 C120 121.2(4) . . ?
C112 C117 C120 120.8(4) . . ?
C113 C118 H11L 109.5 . . ?
C113 C118 H11K 109.5 . . ?
H11L C118 H11K 109.5 . . ?
C113 C118 H11J 109.5 . . ?
H11L C118 H11J 109.5 . . ?
H11K C118 H11J 109.5 . . ?
C115 C119 H11O 109.5 . . ?
C115 C119 H11N 109.5 . . ?
H11O C119 H11N 109.5 . . ?
C115 C119 H11M 109.5 . . ?
H11O C119 H11M 109.5 . . ?
H11N C119 H11M 109.5 . . ?
C117 C120 H12F 109.5 . . ?
C117 C120 H12E 109.5 . . ?
H12F C120 H12E 109.5 . . ?
C117 C120 H12D 109.5 . . ?
H12F C120 H12D 109.5 . . ?
H12E C120 H12D 109.5 . . ?
C90 C89 C94 120 . . ?
C90 C89 N8 117.5(3) . . ?
C94 C89 N8 122.0(3) . . ?
C91 C90 C89 120 . . ?
C91 C90 C95 118.1(4) . . ?
C89 C90 C95 121.7(4) . . ?
C90 C91 C92 120 . . ?
C90 C91 H91 120 . . ?
C92 C91 H91 120 . . ?
C93 C92 C91 120 . . ?
C93 C92 C96 119.3(5) . . ?
C91 C92 C96 120.6(5) . . ?
C92 C93 C94 120 . . ?
C92 C93 H93 120 . . ?
C94 C93 H93 120 . . ?
C93 C94 C89 120 . . ?
C93 C94 C97 119.4(4) . . ?
C89 C94 C97 119.6(4) . . ?
C90 C95 H95A 109.5 . . ?
C90 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C90 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C90 C95 H95D 109.5 . . ?
H95A C95 H95D 141.1 . . ?
H95B C95 H95D 56.3 . . ?
H95C C95 H95D 56.3 . . ?
C90 C95 H95E 109.5 . . ?
H95A C95 H95E 56.3 . . ?
H95B C95 H95E 141.1 . . ?
H95C C95 H95E 56.3 . . ?
H95D C95 H95E 109.5 . . ?
C90 C95 H95F 109.5 . . ?
H95A C95 H95F 56.3 . . ?
H95B C95 H95F 56.3 . . ?
H95C C95 H95F 141.1 . . ?
H95D C95 H95F 109.5 . . ?
H95E C95 H95F 109.5 . . ?
C92 C96 H96A 109.5 . . ?
C92 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C92 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C92 C96 H96D 109.5 . . ?
H96A C96 H96D 141.1 . . ?
H96B C96 H96D 56.3 . . ?
H96C C96 H96D 56.3 . . ?
C92 C96 H96E 109.5 . . ?
H96A C96 H96E 56.3 . . ?
H96B C96 H96E 141.1 . . ?
H96C C96 H96E 56.3 . . ?
H96D C96 H96E 109.5 . . ?
C92 C96 H96F 109.5 . . ?
H96A C96 H96F 56.3 . . ?
H96B C96 H96F 56.3 . . ?
H96C C96 H96F 141.1 . . ?
H96D C96 H96F 109.5 . . ?
H96E C96 H96F 109.5 . . ?
C94 C97 H97A 109.5 . . ?
C94 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C94 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C94 C97 H97D 109.5 . . ?
H97A C97 H97D 141.1 . . ?
H97B C97 H97D 56.3 . . ?
H97C C97 H97D 56.3 . . ?
C94 C97 H97E 109.5 . . ?
H97A C97 H97E 56.3 . . ?
H97B C97 H97E 141.1 . . ?
H97C C97 H97E 56.3 . . ?
H97D C97 H97E 109.5 . . ?
C94 C97 H97F 109.5 . . ?
H97A C97 H97F 56.3 . . ?
H97B C97 H97F 56.3 . . ?
H97C C97 H97F 141.1 . . ?
H97D C97 H97F 109.5 . . ?
H97E C97 H97F 109.5 . . ?
C90A C89A C94A 120 . . ?
C90A C89A N8 123.1(15) . . ?
C94A C89A N8 116.6(15) . . ?
C89A C90A C91A 120 . . ?
C89A C90A C95A 121(2) . . ?
C91A C90A C95A 117(2) . . ?
C90A C91A C92A 120 . . ?
C90A C91A H91A 120 . . ?
C92A C91A H91A 120 . . ?
C93A C92A C91A 120 . . ?
C93A C92A C96A 120.8(19) . . ?
C91A C92A C96A 119.1(19) . . ?
C94A C93A C92A 120 . . ?
C94A C93A H93A 120 . . ?
C92A C93A H93A 120 . . ?
C93A C94A C89A 120 . . ?
C93A C94A C97A 112(3) . . ?
C89A C94A C97A 128(3) . . ?
C90A C95A H95G 109.5 . . ?
C90A C95A H95H 109.5 . . ?
H95G C95A H95H 109.5 . . ?
C90A C95A H95I 109.5 . . ?
H95G C95A H95I 109.5 . . ?
H95H C95A H95I 109.5 . . ?
C90A C95A H95J 109.5 . . ?
H95G C95A H95J 141.1 . . ?
H95H C95A H95J 56.3 . . ?
H95I C95A H95J 56.3 . . ?
C90A C95A H95K 109.5 . . ?
H95G C95A H95K 56.3 . . ?
H95H C95A H95K 141.1 . . ?
H95I C95A H95K 56.3 . . ?
H95J C95A H95K 109.5 . . ?
C90A C95A H95L 109.5 . . ?
H95G C95A H95L 56.3 . . ?
H95H C95A H95L 56.3 . . ?
H95I C95A H95L 141.1 . . ?
H95J C95A H95L 109.5 . . ?
H95K C95A H95L 109.5 . . ?
C92A C96A H96G 109.5 . . ?
C92A C96A H96H 109.5 . . ?
H96G C96A H96H 109.5 . . ?
C92A C96A H96I 109.5 . . ?
H96G C96A H96I 109.5 . . ?
H96H C96A H96I 109.5 . . ?
C92A C96A H96J 109.5 . . ?
H96G C96A H96J 141.1 . . ?
H96H C96A H96J 56.3 . . ?
H96I C96A H96J 56.3 . . ?
C92A C96A H96K 109.5 . . ?
H96G C96A H96K 56.3 . . ?
H96H C96A H96K 141.1 . . ?
H96I C96A H96K 56.3 . . ?
H96J C96A H96K 109.5 . . ?
C92A C96A H96L 109.5 . . ?
H96G C96A H96L 56.3 . . ?
H96H C96A H96L 56.3 . . ?
H96I C96A H96L 141.1 . . ?
H96J C96A H96L 109.5 . . ?
H96K C96A H96L 109.5 . . ?
C94A C97A H97G 109.5 . . ?
C94A C97A H97H 109.5 . . ?
H97G C97A H97H 109.5 . . ?
C94A C97A H97I 109.5 . . ?
H97G C97A H97I 109.5 . . ?
H97H C97A H97I 109.5 . . ?
C94A C97A H97J 109.5 . . ?
H97G C97A H97J 141.1 . . ?
H97H C97A H97J 56.3 . . ?
H97I C97A H97J 56.3 . . ?
C94A C97A H97K 109.5 . . ?
H97G C97A H97K 56.3 . . ?
H97H C97A H97K 141.1 . . ?
H97I C97A H97K 56.3 . . ?
H97J C97A H97K 109.5 . . ?
C94A C97A H97L 109.5 . . ?
H97G C97A H97L 56.3 . . ?
H97H C97A H97L 56.3 . . ?
H97I C97A H97L 141.1 . . ?
H97J C97A H97L 109.5 . . ?
H97K C97A H97L 109.5 . . ?


