# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_compound3S
_database_code_depnum_ccdc_archive 'CCDC 1488963'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H53 B K N3 O Si'
_chemical_formula_weight         585.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   11.5483(8)
_cell_length_b                   15.6266(11)
_cell_length_c                   19.1969(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3464.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6213
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      23.62

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_process_details   'Sortav (Blessing)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39016
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         26.15
_reflns_number_total             6861
_reflns_number_gt                5367
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1267P)²+2.8024P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.36(9)
_refine_ls_number_reflns         6861
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0739
_refine_ls_wR_factor_ref         0.2236
_refine_ls_wR_factor_gt          0.2044
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.16396(11) 0.15922(8) 0.17801(7) 0.0192(3) Uani 1 1 d . . .
K1 K 0.23731(11) 0.07449(9) 0.04167(7) 0.0408(4) Uani 1 1 d . . .
O1 O 0.3998(3) 0.0765(2) 0.05789(17) 0.0250(8) Uani 1 1 d . . .
N1 N 0.1627(3) 0.0679(2) 0.12662(18) 0.0138(7) Uani 1 1 d . . .
N3 N 0.1220(3) -0.0940(2) 0.1399(2) 0.0158(8) Uani 1 1 d . . .
N2 N -0.0389(3) -0.0084(2) 0.13746(19) 0.0151(8) Uani 1 1 d . . .
C4 C -0.1970(4) 0.0739(3) 0.1902(2) 0.0190(10) Uani 1 1 d . . .
C8 C -0.1380(4) 0.1028(3) 0.0701(2) 0.0138(9) Uani 1 1 d . . .
C7 C -0.2192(4) 0.1678(3) 0.0663(2) 0.0179(9) Uani 1 1 d . . .
H7 H -0.2279 0.1992 0.0243 0.022 Uiso 1 1 calc R . .
C15 C 0.2324(4) -0.1343(3) 0.1456(2) 0.0173(9) Uani 1 1 d . . .
C16 C 0.2968(4) -0.1236(3) 0.2080(2) 0.0200(10) Uani 1 1 d . . .
C3 C -0.1242(4) 0.0573(3) 0.1322(2) 0.0140(9) Uani 1 1 d . . .
C5 C -0.2780(4) 0.1414(3) 0.1839(2) 0.0223(10) Uani 1 1 d . . .
H5 H -0.3263 0.1551 0.2224 0.027 Uiso 1 1 calc R . .
C30 C 0.4762(4) 0.1051(4) 0.0017(2) 0.0306(13) Uani 1 1 d . . .
H30A H 0.5240 0.1545 0.0166 0.037 Uiso 1 1 calc R . .
H30B H 0.4314 0.1212 -0.0403 0.037 Uiso 1 1 calc R . .
C12 C -0.0674(4) 0.0787(3) 0.0048(2) 0.0198(10) Uani 1 1 d . . .
H12 H 0.0155 0.0745 0.0196 0.024 Uiso 1 1 calc R . .
C6 C -0.2883(4) 0.1875(3) 0.1234(2) 0.0224(10) Uani 1 1 d . . .
H6 H -0.3427 0.2330 0.1206 0.027 Uiso 1 1 calc R . .
C17 C 0.4007(4) -0.1667(3) 0.2148(3) 0.0249(11) Uani 1 1 d . . .
H17 H 0.4453 -0.1597 0.2560 0.030 Uiso 1 1 calc R . .
C2 C 0.0216(4) -0.1439(3) 0.1426(3) 0.0246(11) Uani 1 1 d . . .
H2 H 0.0207 -0.2047 0.1446 0.029 Uiso 1 1 calc R . .
C21 C 0.2512(4) -0.0643(4) 0.2646(2) 0.0274(12) Uani 1 1 d . . .
H21 H 0.2191 -0.0125 0.2408 0.033 Uiso 1 1 calc R . .
C14 C -0.0731(5) 0.1472(4) -0.0523(3) 0.0361(14) Uani 1 1 d . . .
H14A H -0.1521 0.1502 -0.0709 0.054 Uiso 1 1 calc R . .
H14B H -0.0193 0.1324 -0.0899 0.054 Uiso 1 1 calc R . .
H14C H -0.0516 0.2029 -0.0327 0.054 Uiso 1 1 calc R . .
C18 C 0.4410(4) -0.2205(3) 0.1620(3) 0.0290(12) Uani 1 1 d . . .
H18 H 0.5119 -0.2504 0.1676 0.035 Uiso 1 1 calc R . .
C24 C 0.2083(5) -0.1986(3) 0.0234(3) 0.0316(13) Uani 1 1 d . . .
H24 H 0.1454 -0.1547 0.0214 0.038 Uiso 1 1 calc R . .
C10 C -0.2948(5) -0.0394(5) 0.2600(4) 0.055(2) Uani 1 1 d . . .
H10A H -0.2898 -0.0733 0.3029 0.082 Uiso 1 1 calc R . .
H10B H -0.2918 -0.0777 0.2196 0.082 Uiso 1 1 calc R . .
H10C H -0.3679 -0.0075 0.2596 0.082 Uiso 1 1 calc R . .
C20 C 0.2736(4) -0.1873(3) 0.0921(3) 0.0223(10) Uani 1 1 d . . .
B1 B 0.0874(4) -0.0043(3) 0.1352(2) 0.0117(10) Uani 1 1 d . . .
C28 C 0.0913(5) 0.2522(3) 0.1355(3) 0.0381(14) Uani 1 1 d . . .
H28A H 0.1156 0.2558 0.0867 0.057 Uiso 1 1 calc R . .
H28B H 0.1129 0.3050 0.1597 0.057 Uiso 1 1 calc R . .
H28C H 0.0071 0.2447 0.1377 0.057 Uiso 1 1 calc R . .
C19 C 0.3785(4) -0.2298(3) 0.1026(3) 0.0279(11) Uani 1 1 d . . .
H19 H 0.4070 -0.2663 0.0670 0.033 Uiso 1 1 calc R . .
C13 C -0.1005(5) -0.0075(4) -0.0245(3) 0.0338(13) Uani 1 1 d . . .
H13A H -0.0964 -0.0507 0.0124 0.051 Uiso 1 1 calc R . .
H13B H -0.0470 -0.0228 -0.0621 0.051 Uiso 1 1 calc R . .
H13C H -0.1796 -0.0049 -0.0428 0.051 Uiso 1 1 calc R . .
C1 C -0.0718(4) -0.0950(3) 0.1421(3) 0.0253(11) Uani 1 1 d . . .
H1 H -0.1493 -0.1152 0.1446 0.030 Uiso 1 1 calc R . .
C11 C -0.1938(5) 0.0817(5) 0.3223(3) 0.055(2) Uani 1 1 d . . .
H11A H -0.1348 0.1263 0.3170 0.083 Uiso 1 1 calc R . .
H11B H -0.1766 0.0473 0.3637 0.083 Uiso 1 1 calc R . .
H11C H -0.2701 0.1083 0.3274 0.083 Uiso 1 1 calc R . .
C27 C 0.0911(6) 0.1418(4) 0.2631(3) 0.0441(16) Uani 1 1 d . . .
H27A H 0.0135 0.1183 0.2553 0.066 Uiso 1 1 calc R . .
H27B H 0.0848 0.1965 0.2879 0.066 Uiso 1 1 calc R . .
H27C H 0.1366 0.1015 0.2911 0.066 Uiso 1 1 calc R . .
C9 C -0.1935(4) 0.0232(4) 0.2570(3) 0.0330(14) Uani 1 1 d . . .
H9 H -0.1201 -0.0108 0.2574 0.040 Uiso 1 1 calc R . .
C23 C 0.3465(5) -0.0333(5) 0.3144(3) 0.0473(17) Uani 1 1 d . . .
H23A H 0.3781 -0.0822 0.3401 0.071 Uiso 1 1 calc R . .
H23B H 0.3138 0.0081 0.3473 0.071 Uiso 1 1 calc R . .
H23C H 0.4085 -0.0059 0.2875 0.071 Uiso 1 1 calc R . .
C26 C 0.1518(6) -0.2879(4) 0.0205(4) 0.0510(19) Uani 1 1 d . . .
H26A H 0.2111 -0.3319 0.0277 0.077 Uiso 1 1 calc R . .
H26B H 0.1153 -0.2962 -0.0251 0.077 Uiso 1 1 calc R . .
H26C H 0.0929 -0.2924 0.0571 0.077 Uiso 1 1 calc R . .
C33 C 0.4602(5) 0.0097(4) 0.0982(3) 0.0389(14) Uani 1 1 d . . .
H33A H 0.4120 -0.0426 0.1011 0.047 Uiso 1 1 calc R . .
H33B H 0.4761 0.0301 0.1461 0.047 Uiso 1 1 calc R . .
C29 C 0.3170(4) 0.1924(3) 0.1948(3) 0.0302(12) Uani 1 1 d . . .
H29A H 0.3556 0.1490 0.2234 0.045 Uiso 1 1 calc R . .
H29B H 0.3177 0.2474 0.2195 0.045 Uiso 1 1 calc R . .
H29C H 0.3581 0.1984 0.1504 0.045 Uiso 1 1 calc R . .
C22 C 0.1524(6) -0.1044(4) 0.3064(3) 0.0487(17) Uani 1 1 d . . .
H22A H 0.0913 -0.1234 0.2744 0.073 Uiso 1 1 calc R . .
H22B H 0.1207 -0.0620 0.3388 0.073 Uiso 1 1 calc R . .
H22C H 0.1818 -0.1536 0.3326 0.073 Uiso 1 1 calc R . .
C32 C 0.5706(5) -0.0090(4) 0.0613(3) 0.0383(14) Uani 1 1 d . . .
H32A H 0.5857 -0.0713 0.0598 0.046 Uiso 1 1 calc R . .
H32B H 0.6366 0.0199 0.0843 0.046 Uiso 1 1 calc R . .
C31 C 0.5509(6) 0.0267(5) -0.0118(3) 0.0490(18) Uani 1 1 d . . .
H31A H 0.6250 0.0426 -0.0342 0.059 Uiso 1 1 calc R . .
H31B H 0.5100 -0.0152 -0.0417 0.059 Uiso 1 1 calc R . .
C25 C 0.2866(6) -0.1863(4) -0.0399(3) 0.0461(16) Uani 1 1 d . . .
H25A H 0.3271 -0.1314 -0.0361 0.069 Uiso 1 1 calc R . .
H25B H 0.2395 -0.1868 -0.0824 0.069 Uiso 1 1 calc R . .
H25C H 0.3433 -0.2329 -0.0419 0.069 Uiso 1 1 calc R . .


_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
Si1 N1 1.734(4) . ?
Si1 C27 1.858(6) . ?
Si1 C28 1.866(5) . ?
Si1 C29 1.870(5) . ?
K1 N1 1.847(4) . ?
K1 O1 1.902(3) . ?
O1 C30 1.464(5) . ?
O1 C33 1.476(7) . ?
N1 B1 1.435(6) . ?
N3 C2 1.399(6) . ?
N3 C15 1.426(5) . ?
N3 B1 1.460(6) . ?
N2 C1 1.409(6) . ?
N2 C3 1.427(5) . ?
N2 B1 1.460(5) . ?
C4 C5 1.415(6) . ?
C4 C3 1.419(6) . ?
C4 C9 1.506(6) . ?
C8 C7 1.384(6) . ?
C8 C3 1.398(6) . ?
C8 C12 1.543(6) . ?
C7 C6 1.391(7) . ?
C15 C20 1.403(7) . ?
C15 C16 1.420(6) . ?
C16 C17 1.382(6) . ?
C16 C21 1.522(7) . ?
C5 C6 1.371(7) . ?
C30 C31 1.521(9) . ?
C12 C13 1.509(7) . ?
C12 C14 1.534(7) . ?
C17 C18 1.396(7) . ?
C2 C1 1.322(7) . ?
C21 C22 1.529(8) . ?
C21 C23 1.537(7) . ?
C18 C19 1.357(8) . ?
C24 C25 1.527(9) . ?
C24 C20 1.529(7) . ?
C24 C26 1.541(8) . ?
C10 C9 1.527(9) . ?
C20 C19 1.395(7) . ?
C11 C9 1.551(9) . ?
C33 C32 1.487(8) . ?
C32 C31 1.528(9) . ?

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 Si1 C27 112.1(2) . . ?
N1 Si1 C28 112.8(2) . . ?
C27 Si1 C28 107.2(3) . . ?
N1 Si1 C29 109.5(2) . . ?
C27 Si1 C29 108.5(3) . . ?
C28 Si1 C29 106.5(2) . . ?
N1 K1 O1 108.45(16) . . ?
C30 O1 C33 108.5(4) . . ?
C30 O1 K1 118.7(3) . . ?
C33 O1 K1 122.7(3) . . ?
B1 N1 Si1 125.9(3) . . ?
B1 N1 K1 115.3(3) . . ?
Si1 N1 K1 116.9(2) . . ?
C2 N3 C15 119.4(4) . . ?
C2 N3 B1 108.1(3) . . ?
C15 N3 B1 132.4(4) . . ?
C1 N2 C3 120.6(3) . . ?
C1 N2 B1 108.2(4) . . ?
C3 N2 B1 131.0(4) . . ?
C5 C4 C3 117.4(4) . . ?
C5 C4 C9 118.9(4) . . ?
C3 C4 C9 123.7(4) . . ?
C7 C8 C3 119.7(4) . . ?
C7 C8 C12 119.6(4) . . ?
C3 C8 C12 120.6(4) . . ?
C8 C7 C6 120.6(4) . . ?
C20 C15 C16 120.6(4) . . ?
C20 C15 N3 120.5(4) . . ?
C16 C15 N3 118.8(4) . . ?
C17 C16 C15 118.5(4) . . ?
C17 C16 C21 122.1(4) . . ?
C15 C16 C21 119.5(4) . . ?
C8 C3 C4 120.6(4) . . ?
C8 C3 N2 120.3(4) . . ?
C4 C3 N2 119.1(4) . . ?
C6 C5 C4 121.5(4) . . ?
O1 C30 C31 102.8(5) . . ?
C13 C12 C14 110.2(4) . . ?
C13 C12 C8 112.8(4) . . ?
C14 C12 C8 112.8(4) . . ?
C5 C6 C7 120.1(4) . . ?
C16 C17 C18 121.0(5) . . ?
C1 C2 N3 110.7(4) . . ?
C16 C21 C22 112.5(5) . . ?
C16 C21 C23 112.8(4) . . ?
C22 C21 C23 109.7(5) . . ?
C19 C18 C17 119.8(4) . . ?
C25 C24 C20 112.3(4) . . ?
C25 C24 C26 109.6(5) . . ?
C20 C24 C26 110.1(5) . . ?
C19 C20 C15 118.0(4) . . ?
C19 C20 C24 119.8(4) . . ?
C15 C20 C24 122.2(4) . . ?
N1 B1 N3 126.6(4) . . ?
N1 B1 N2 130.0(4) . . ?
N3 B1 N2 103.3(4) . . ?
C18 C19 C20 122.1(5) . . ?
C2 C1 N2 109.6(4) . . ?
C4 C9 C10 110.4(4) . . ?
C4 C9 C11 112.2(5) . . ?
C10 C9 C11 110.1(5) . . ?
O1 C33 C32 107.1(5) . . ?
C33 C32 C31 103.8(5) . . ?
C30 C31 C32 102.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.15
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.550
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.093
####################################################################### 
# 
# 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_compound1S
_database_code_depnum_ccdc_archive 'CCDC 1488964'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H59 N O3 Si Zn'
_chemical_formula_weight         779.41

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

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P-42(1)c

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

_cell_length_a                   21.1923(12)
_cell_length_b                   21.1923(12)
_cell_length_c                   18.9615(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8515.9(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9704
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3328
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_process_details   'Sortav (Blessing)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27597
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9704
_reflns_number_gt                7055
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0686P)²+5.2741P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.198(14)
_refine_ls_number_reflns         9704
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1477
_refine_ls_wR_factor_gt          0.1238
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.42910(2) 0.23495(2) 0.13881(3) 0.03147(13) Uani 1 1 d . . .
Si2 Si 0.52559(4) 0.24825(5) 0.25174(5) 0.0219(2) Uani 1 1 d . . .
N1 N 0.44726(14) 0.24282(17) 0.23471(15) 0.0235(7) Uani 1 1 d . . .
C21 C 0.37616(19) 0.42193(18) 0.3186(2) 0.0237(8) Uani 1 1 d . . .
C4 C 0.30273(16) 0.24445(18) 0.39032(17) 0.0203(7) Uani 1 1 d . . .
C46 C 0.4236(2) 0.2311(2) 0.0373(2) 0.0425(11) Uani 1 1 d . . .
H46A H 0.4416 0.1903 0.0218 0.051 Uiso 1 1 calc R . .
H46B H 0.3784 0.2310 0.0242 0.051 Uiso 1 1 calc R . .
C22 C 0.4197(2) 0.44582(18) 0.3675(2) 0.0302(9) Uani 1 1 d . . .
H22 H 0.4596 0.4258 0.3727 0.036 Uiso 1 1 calc R . .
C20 C 0.39279(18) 0.36287(17) 0.2757(2) 0.0217(8) Uani 1 1 d . . .
H20 H 0.4398 0.3619 0.2709 0.026 Uiso 1 1 calc R . .
C2 C 0.37315(17) 0.30149(18) 0.3114(2) 0.0205(8) Uani 1 1 d . . .
C25 C 0.3035(2) 0.5041(2) 0.3543(3) 0.0344(10) Uani 1 1 d . . .
H25 H 0.2635 0.5239 0.3496 0.041 Uiso 1 1 calc R . .
C5 C 0.32559(16) 0.18783(17) 0.3631(2) 0.0219(7) Uani 1 1 d . . .
H5 H 0.3091 0.1492 0.3805 0.026 Uiso 1 1 calc R . .
C7 C 0.39153(19) 0.12508(18) 0.2761(2) 0.0233(8) Uani 1 1 d . . .
H7 H 0.4385 0.1263 0.2711 0.028 Uiso 1 1 calc R . .
O11 O 0.54194(18) 0.21704(17) 0.32774(17) 0.0519(10) Uani 1 1 d . . .
C6 C 0.37228(17) 0.18640(18) 0.3110(2) 0.0212(8) Uani 1 1 d . . .
C26 C 0.3183(2) 0.45192(19) 0.3125(2) 0.0283(9) Uani 1 1 d . . .
H26 H 0.2883 0.4367 0.2794 0.034 Uiso 1 1 calc R . .
C34 C 0.55372(19) 0.2418(2) 0.39810(18) 0.0311(10) Uani 1 1 d . . .
C14 C 0.36424(18) 0.12020(17) 0.2009(2) 0.0225(8) Uani 1 1 d . . .
C1 C 0.39852(16) 0.24393(18) 0.28645(18) 0.0202(7) Uani 1 1 d . . .
C3 C 0.32675(17) 0.30037(17) 0.3634(2) 0.0222(8) Uani 1 1 d . . .
H3 H 0.3110 0.3393 0.3811 0.027 Uiso 1 1 calc R . .
C27 C 0.36534(18) 0.36715(18) 0.2010(2) 0.0226(8) Uani 1 1 d . . .
C38 C 0.5961(2) 0.1508(2) 0.1848(3) 0.0332(10) Uani 1 1 d . . .
C29 C 0.3672(2) 0.4142(2) 0.0854(2) 0.0380(11) Uani 1 1 d . . .
H29 H 0.3859 0.4426 0.0529 0.046 Uiso 1 1 calc R . .
C42 C 0.5888(2) 0.3594(2) 0.2038(2) 0.0308(9) Uani 1 1 d . . .
O3 O 0.55911(17) 0.20678(18) 0.18928(17) 0.0498(9) Uani 1 1 d . . .
C13 C 0.3195(2) 0.03331(19) 0.3104(2) 0.0313(9) Uani 1 1 d . . .
H13 H 0.2899 0.0467 0.2758 0.038 Uiso 1 1 calc R . .
C15 C 0.31091(19) 0.15469(18) 0.1807(2) 0.0238(8) Uani 1 1 d . . .
H15 H 0.2915 0.1826 0.2133 0.029 Uiso 1 1 calc R . .
C28 C 0.3915(2) 0.4087(2) 0.1528(2) 0.0311(9) Uani 1 1 d . . .
H28 H 0.4266 0.4339 0.1663 0.037 Uiso 1 1 calc R . .
C9 C 0.4187(2) 0.0452(2) 0.3691(2) 0.0367(10) Uani 1 1 d . . .
H9 H 0.4578 0.0664 0.3753 0.044 Uiso 1 1 calc R . .
C30 C 0.3157(2) 0.3783(2) 0.0653(2) 0.0330(10) Uani 1 1 d . . .
H30 H 0.2988 0.3824 0.0192 0.040 Uiso 1 1 calc R . .
C24 C 0.3469(2) 0.5270(2) 0.4024(2) 0.0370(11) Uani 1 1 d . . .
H24 H 0.3365 0.5622 0.4312 0.044 Uiso 1 1 calc R . .
C8 C 0.3761(2) 0.06643(19) 0.3188(2) 0.0263(8) Uani 1 1 d . . .
C16 C 0.2860(2) 0.1484(2) 0.1131(2) 0.0303(9) Uani 1 1 d . . .
H16 H 0.2491 0.1712 0.1004 0.036 Uiso 1 1 calc R . .
C32 C 0.31308(19) 0.33152(19) 0.1803(2) 0.0260(9) Uani 1 1 d . . .
H32 H 0.2937 0.3034 0.2127 0.031 Uiso 1 1 calc R . .
C33 C 0.25173(18) 0.24492(19) 0.44604(17) 0.0279(8) Uani 1 1 d . . .
H33A H 0.2381 0.2884 0.4547 0.042 Uiso 1 1 calc R . .
H33B H 0.2683 0.2268 0.4898 0.042 Uiso 1 1 calc R . .
H33C H 0.2157 0.2199 0.4297 0.042 Uiso 1 1 calc R . .
C12 C 0.3062(2) -0.0189(2) 0.3518(2) 0.0375(11) Uani 1 1 d . . .
H12 H 0.2675 -0.0408 0.3455 0.045 Uiso 1 1 calc R . .
C31 C 0.2892(2) 0.3372(2) 0.1118(2) 0.0320(10) Uani 1 1 d . . .
H31 H 0.2543 0.3121 0.0977 0.038 Uiso 1 1 calc R . .
C17 C 0.3146(2) 0.1093(2) 0.0642(2) 0.0336(10) Uani 1 1 d . . .
H17 H 0.2983 0.1061 0.0176 0.040 Uiso 1 1 calc R . .
C19 C 0.39192(19) 0.0804(2) 0.1522(2) 0.0307(9) Uani 1 1 d . . .
H19 H 0.4281 0.0566 0.1651 0.037 Uiso 1 1 calc R . .
C18 C 0.3673(2) 0.0749(2) 0.0842(2) 0.0377(11) Uani 1 1 d . . .
H18 H 0.3869 0.0474 0.0513 0.045 Uiso 1 1 calc R . .
C41 C 0.5975(3) 0.1346(3) 0.1058(3) 0.0629(17) Uani 1 1 d . . .
H41A H 0.5549 0.1239 0.0899 0.094 Uiso 1 1 calc R . .
H41B H 0.6256 0.0985 0.0980 0.094 Uiso 1 1 calc R . .
H41C H 0.6131 0.1710 0.0791 0.094 Uiso 1 1 calc R . .
C11 C 0.3484(3) -0.0392(2) 0.4017(3) 0.0449(12) Uani 1 1 d . . .
H11 H 0.3391 -0.0751 0.4300 0.054 Uiso 1 1 calc R . .
C39 C 0.5669(3) 0.0962(2) 0.2239(3) 0.0545(14) Uani 1 1 d . . .
H39A H 0.5618 0.1073 0.2737 0.082 Uiso 1 1 calc R . .
H39B H 0.5943 0.0591 0.2198 0.082 Uiso 1 1 calc R . .
H39C H 0.5255 0.0866 0.2035 0.082 Uiso 1 1 calc R . .
C23 C 0.4053(2) 0.4985(2) 0.4085(2) 0.0358(10) Uani 1 1 d . . .
H23 H 0.4356 0.5149 0.4406 0.043 Uiso 1 1 calc R . .
O2 O 0.5522(2) 0.31812(19) 0.2477(2) 0.0703(13) Uani 1 1 d . . .
C40 C 0.6626(2) 0.1618(3) 0.2104(3) 0.0488(13) Uani 1 1 d . . .
H40A H 0.6839 0.1917 0.1790 0.073 Uiso 1 1 calc R . .
H40B H 0.6857 0.1217 0.2105 0.073 Uiso 1 1 calc R . .
H40C H 0.6615 0.1790 0.2583 0.073 Uiso 1 1 calc R . .
C45 C 0.5726(3) 0.4247(2) 0.2283(3) 0.0518(13) Uani 1 1 d . . .
H45A H 0.5275 0.4324 0.2210 0.078 Uiso 1 1 calc R . .
H45B H 0.5971 0.4556 0.2013 0.078 Uiso 1 1 calc R . .
H45C H 0.5826 0.4288 0.2786 0.078 Uiso 1 1 calc R . .
C47 C 0.4558(3) 0.2830(3) -0.0035(3) 0.0614(16) Uani 1 1 d . . .
H47A H 0.4425 0.3241 0.0149 0.092 Uiso 1 1 calc R . .
H47B H 0.4442 0.2798 -0.0535 0.092 Uiso 1 1 calc R . .
H47C H 0.5016 0.2787 0.0013 0.092 Uiso 1 1 calc R . .
C10 C 0.4044(3) -0.0073(2) 0.4104(3) 0.0439(12) Uani 1 1 d . . .
H10 H 0.4336 -0.0212 0.4451 0.053 Uiso 1 1 calc R . .
C35 C 0.5187(3) 0.3009(3) 0.4112(3) 0.072(2) Uani 1 1 d . . .
H35A H 0.5318 0.3329 0.3769 0.107 Uiso 1 1 calc R . .
H35B H 0.5277 0.3159 0.4590 0.107 Uiso 1 1 calc R . .
H35C H 0.4733 0.2930 0.4063 0.107 Uiso 1 1 calc R . .
C43 C 0.6567(3) 0.3447(3) 0.2166(4) 0.074(2) Uani 1 1 d . . .
H43A H 0.6665 0.3511 0.2666 0.111 Uiso 1 1 calc R . .
H43B H 0.6831 0.3727 0.1879 0.111 Uiso 1 1 calc R . .
H43C H 0.6651 0.3007 0.2037 0.111 Uiso 1 1 calc R . .
C37 C 0.6236(2) 0.2501(4) 0.4042(3) 0.077(2) Uani 1 1 d . . .
H37A H 0.6447 0.2104 0.3920 0.115 Uiso 1 1 calc R . .
H37B H 0.6343 0.2618 0.4527 0.115 Uiso 1 1 calc R . .
H37C H 0.6374 0.2834 0.3719 0.115 Uiso 1 1 calc R . .
C44 C 0.5721(5) 0.3483(4) 0.1287(3) 0.108(3) Uani 1 1 d . . .
H44A H 0.5876 0.3067 0.1140 0.161 Uiso 1 1 calc R . .
H44B H 0.5916 0.3810 0.0993 0.161 Uiso 1 1 calc R . .
H44C H 0.5262 0.3499 0.1231 0.161 Uiso 1 1 calc R . .
C36 C 0.5315(4) 0.1898(3) 0.4456(4) 0.095(3) Uani 1 1 d . . .
H36A H 0.4857 0.1848 0.4406 0.142 Uiso 1 1 calc R . .
H36B H 0.5417 0.2002 0.4946 0.142 Uiso 1 1 calc R . .
H36C H 0.5525 0.1503 0.4325 0.142 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.866(3) . ?
Zn1 C46 1.929(4) . ?
Si2 O2 1.586(4) . ?
Si2 O11 1.623(3) . ?
Si2 O3 1.637(3) . ?
Si2 N1 1.695(3) . ?
N1 C1 1.425(4) . ?
C21 C26 1.385(6) . ?
C21 C22 1.403(6) . ?
C21 C20 1.534(5) . ?
C4 C3 1.387(5) . ?
C4 C5 1.393(5) . ?
C4 C33 1.511(5) . ?
C46 C47 1.508(7) . ?
C22 C23 1.396(6) . ?
C20 C2 1.524(5) . ?
C20 C27 1.534(5) . ?
C2 C3 1.393(5) . ?
C2 C1 1.414(5) . ?
C25 C24 1.383(7) . ?
C25 C26 1.395(6) . ?
C5 C6 1.400(5) . ?
C7 C6 1.514(5) . ?
C7 C8 1.519(6) . ?
C7 C14 1.543(5) . ?
O11 C34 1.455(5) . ?
C6 C1 1.418(5) . ?
C34 C35 1.477(7) . ?
C34 C37 1.495(6) . ?
C34 C36 1.499(8) . ?
C14 C19 1.381(6) . ?
C14 C15 1.400(6) . ?
C27 C28 1.384(6) . ?
C27 C32 1.397(6) . ?
C38 O3 1.425(5) . ?
C38 C39 1.508(7) . ?
C38 C40 1.509(6) . ?
C38 C41 1.537(7) . ?
C29 C28 1.382(6) . ?
C29 C30 1.384(7) . ?
C42 O2 1.435(5) . ?
C42 C44 1.487(8) . ?
C42 C43 1.491(7) . ?
C42 C45 1.500(7) . ?
C13 C12 1.386(6) . ?
C13 C8 1.398(6) . ?
C15 C16 1.392(6) . ?
C9 C8 1.388(6) . ?
C9 C10 1.395(6) . ?
C30 C31 1.360(6) . ?
C24 C23 1.382(7) . ?
C16 C17 1.383(6) . ?
C32 C31 1.397(6) . ?
C12 C11 1.373(7) . ?
C17 C18 1.388(6) . ?
C19 C18 1.395(6) . ?
C11 C10 1.374(8) . ?

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 Zn1 C46 171.13(19) . . ?
O2 Si2 O11 110.4(2) . . ?
O2 Si2 O3 108.2(2) . . ?
O11 Si2 O3 109.33(18) . . ?
O2 Si2 N1 113.7(2) . . ?
O11 Si2 N1 110.52(19) . . ?
O3 Si2 N1 104.52(17) . . ?
C1 N1 Si2 125.3(2) . . ?
C1 N1 Zn1 121.5(2) . . ?
Si2 N1 Zn1 113.18(16) . . ?
C26 C21 C22 118.2(4) . . ?
C26 C21 C20 122.2(3) . . ?
C22 C21 C20 119.6(4) . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 C33 120.9(3) . . ?
C5 C4 C33 120.9(3) . . ?
C47 C46 Zn1 117.0(4) . . ?
C23 C22 C21 120.8(4) . . ?
C2 C20 C21 113.5(3) . . ?
C2 C20 C27 110.9(3) . . ?
C21 C20 C27 110.8(3) . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 C20 121.4(3) . . ?
C1 C2 C20 118.9(3) . . ?
C24 C25 C26 120.2(4) . . ?
C4 C5 C6 121.7(3) . . ?
C6 C7 C8 114.3(3) . . ?
C6 C7 C14 111.1(3) . . ?
C8 C7 C14 110.9(3) . . ?
C34 O11 Si2 134.7(3) . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 C7 121.2(3) . . ?
C1 C6 C7 119.3(3) . . ?
C21 C26 C25 121.0(4) . . ?
O11 C34 C35 111.9(4) . . ?
O11 C34 C37 106.5(4) . . ?
C35 C34 C37 112.6(5) . . ?
O11 C34 C36 103.4(5) . . ?
C35 C34 C36 111.4(5) . . ?
C37 C34 C36 110.6(6) . . ?
C19 C14 C15 118.6(4) . . ?
C19 C14 C7 120.0(3) . . ?
C15 C14 C7 121.4(3) . . ?
C2 C1 C6 118.9(3) . . ?
C2 C1 N1 121.3(3) . . ?
C6 C1 N1 119.7(3) . . ?
C4 C3 C2 122.3(3) . . ?
C28 C27 C32 118.4(4) . . ?
C28 C27 C20 119.7(3) . . ?
C32 C27 C20 121.9(3) . . ?
O3 C38 C39 112.5(4) . . ?
O3 C38 C40 111.5(4) . . ?
C39 C38 C40 110.1(4) . . ?
O3 C38 C41 104.8(4) . . ?
C39 C38 C41 108.4(5) . . ?
C40 C38 C41 109.3(4) . . ?
C28 C29 C30 120.1(4) . . ?
O2 C42 C44 109.3(5) . . ?
O2 C42 C43 107.5(5) . . ?
C44 C42 C43 110.6(6) . . ?
O2 C42 C45 105.0(4) . . ?
C44 C42 C45 112.8(5) . . ?
C43 C42 C45 111.3(4) . . ?
C38 O3 Si2 136.8(3) . . ?
C12 C13 C8 120.7(4) . . ?
C16 C15 C14 120.6(4) . . ?
C29 C28 C27 121.0(4) . . ?
C8 C9 C10 120.2(4) . . ?
C31 C30 C29 119.9(4) . . ?
C23 C24 C25 119.8(4) . . ?
C9 C8 C13 118.3(4) . . ?
C9 C8 C7 119.4(4) . . ?
C13 C8 C7 122.3(4) . . ?
C17 C16 C15 120.6(4) . . ?
C27 C32 C31 120.1(4) . . ?
C11 C12 C13 120.6(4) . . ?
C30 C31 C32 120.5(4) . . ?
C16 C17 C18 118.9(4) . . ?
C14 C19 C18 120.7(4) . . ?
C17 C18 C19 120.7(4) . . ?
C12 C11 C10 119.4(4) . . ?
C24 C23 C22 120.0(4) . . ?
C42 O2 Si2 142.2(3) . . ?
C11 C10 C9 120.8(5) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.070
####################################################################### 
# 
# 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_compound4S
_database_code_depnum_ccdc_archive 'CCDC 1488965'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H53 B Br N3 O Si Zn'
_chemical_formula_weight         691.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   15.203(3)
_cell_length_b                   11.974(2)
_cell_length_c                   19.965(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.30(3)
_cell_angle_gamma                90.00
_cell_volume                     3576.1(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8212
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_absorpt_coefficient_mu    1.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_process_details   'Sortav (Blessing)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42912
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         27.50
_reflns_number_total             8212
_reflns_number_gt                6441
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0299P)²+1.9714P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8212
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0676
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.170119(16) 0.295491(19) 0.252818(12) 0.02106(7) Uani 1 1 d . . .
N3 N 0.35748(10) 0.39111(13) 0.22746(8) 0.0165(3) Uani 1 1 d . . .
B1 B 0.27801(14) 0.44563(18) 0.19185(11) 0.0149(4) Uani 1 1 d . . .
Br1 Br 0.128128(15) 0.115416(18) 0.269617(12) 0.02953(7) Uani 1 1 d . . .
N2 N 0.31372(10) 0.54298(13) 0.16271(8) 0.0152(3) Uani 1 1 d . . .
C1 C 0.40733(13) 0.54148(17) 0.18123(10) 0.0210(4) Uani 1 1 d . . .
H1 H 0.4465 0.5963 0.1685 0.025 Uiso 1 1 calc R . .
C2 C 0.43296(13) 0.45195(17) 0.21917(10) 0.0208(4) Uani 1 1 d . . .
H2 H 0.4930 0.4326 0.2376 0.025 Uiso 1 1 calc R . .
C16 C 0.35197(13) 0.18829(17) 0.22224(10) 0.0191(4) Uani 1 1 d . . .
C19 C 0.38285(14) 0.17791(19) 0.36408(11) 0.0255(5) Uani 1 1 d . . .
H19 H 0.3935 0.1733 0.4124 0.031 Uiso 1 1 calc R . .
C3 C 0.27213(13) 0.63971(16) 0.12883(10) 0.0173(4) Uani 1 1 d . . .
C12 C 0.24543(15) 0.70784(18) 0.24392(11) 0.0255(5) Uani 1 1 d . . .
H12 H 0.2423 0.6260 0.2532 0.031 Uiso 1 1 calc R . .
C8 C 0.23882(13) 0.72182(16) 0.16784(11) 0.0216(4) Uani 1 1 d . . .
C15 C 0.36260(12) 0.28617(16) 0.26148(10) 0.0171(4) Uani 1 1 d . . .
C17 C 0.35639(13) 0.08658(17) 0.25620(11) 0.0231(5) Uani 1 1 d . . .
H17 H 0.3491 0.0192 0.2307 0.028 Uiso 1 1 calc R . .
C11 C 0.23572(15) 0.5362(2) -0.04865(11) 0.0313(5) Uani 1 1 d . . .
H11A H 0.1763 0.5237 -0.0375 0.047 Uiso 1 1 calc R . .
H11B H 0.2550 0.4689 -0.0699 0.047 Uiso 1 1 calc R . .
H11C H 0.2333 0.5992 -0.0803 0.047 Uiso 1 1 calc R . .
C20 C 0.37936(13) 0.28275(17) 0.33275(10) 0.0215(4) Uani 1 1 d . . .
C28 C 0.05900(14) 0.55468(18) 0.09627(12) 0.0279(5) Uani 1 1 d . . .
H28A H 0.0550 0.6006 0.1362 0.042 Uiso 1 1 calc R . .
H28B H -0.0001 0.5493 0.0673 0.042 Uiso 1 1 calc R . .
H28C H 0.1010 0.5891 0.0705 0.042 Uiso 1 1 calc R . .
C23 C 0.28678(15) 0.09536(18) 0.11048(12) 0.0288(5) Uani 1 1 d . . .
H23A H 0.3222 0.0269 0.1194 0.043 Uiso 1 1 calc R . .
H23B H 0.2730 0.1091 0.0613 0.043 Uiso 1 1 calc R . .
H23C H 0.2310 0.0870 0.1281 0.043 Uiso 1 1 calc R . .
C21 C 0.33966(14) 0.19326(17) 0.14561(10) 0.0223(4) Uani 1 1 d . . .
H21 H 0.3057 0.2630 0.1305 0.027 Uiso 1 1 calc R . .
C4 C 0.26765(13) 0.65153(17) 0.05881(10) 0.0218(4) Uani 1 1 d . . .
C18 C 0.37120(14) 0.08193(18) 0.32634(12) 0.0259(5) Uani 1 1 d . . .
H18 H 0.3733 0.0116 0.3486 0.031 Uiso 1 1 calc R . .
C7 C 0.20134(15) 0.81695(17) 0.13476(12) 0.0282(5) Uani 1 1 d . . .
H7 H 0.1783 0.8737 0.1601 0.034 Uiso 1 1 calc R . .
C9 C 0.30221(14) 0.56239(19) 0.01653(11) 0.0261(5) Uani 1 1 d . . .
H9 H 0.3112 0.4926 0.0444 0.031 Uiso 1 1 calc R . .
C5 C 0.22973(15) 0.74895(19) 0.02821(12) 0.0297(5) Uani 1 1 d . . .
H5 H 0.2264 0.7593 -0.0193 0.036 Uiso 1 1 calc R . .
C24 C 0.39920(16) 0.38725(19) 0.37525(11) 0.0307(5) Uani 1 1 d . . .
H24 H 0.3873 0.4532 0.3442 0.037 Uiso 1 1 calc R . .
C6 C 0.19702(16) 0.83037(19) 0.06566(12) 0.0317(5) Uani 1 1 d . . .
H6 H 0.1713 0.8962 0.0438 0.038 Uiso 1 1 calc R . .
C29 C 0.00153(15) 0.3467(2) 0.15367(14) 0.0389(6) Uani 1 1 d . . .
H29A H 0.0164 0.2696 0.1679 0.058 Uiso 1 1 calc R . .
H29B H -0.0500 0.3468 0.1164 0.058 Uiso 1 1 calc R . .
H29C H -0.0131 0.3890 0.1922 0.058 Uiso 1 1 calc R . .
C27 C 0.12207(18) 0.3289(2) 0.05055(12) 0.0393(6) Uani 1 1 d . . .
H27A H 0.1756 0.3582 0.0355 0.059 Uiso 1 1 calc R . .
H27B H 0.0709 0.3341 0.0131 0.059 Uiso 1 1 calc R . .
H27C H 0.1319 0.2507 0.0642 0.059 Uiso 1 1 calc R . .
Si1 Si 0.09902(4) 0.41247(5) 0.12427(3) 0.01965(12) Uani 1 1 d . . .
N1 N 0.18904(10) 0.40704(13) 0.18979(8) 0.0162(3) Uani 1 1 d . . .
O1 O 0.12479(11) 0.37650(12) 0.33145(8) 0.0319(4) Uani 1 1 d . . .
C22 C 0.43111(16) 0.2022(2) 0.12416(12) 0.0371(6) Uani 1 1 d . . .
H22A H 0.4613 0.2702 0.1435 0.056 Uiso 1 1 calc R . .
H22B H 0.4232 0.2051 0.0744 0.056 Uiso 1 1 calc R . .
H22C H 0.4674 0.1369 0.1409 0.056 Uiso 1 1 calc R . .
C26 C 0.34080(19) 0.3979(3) 0.42922(13) 0.0486(7) Uani 1 1 d . . .
H26A H 0.2777 0.3963 0.4074 0.073 Uiso 1 1 calc R . .
H26B H 0.3539 0.4687 0.4536 0.073 Uiso 1 1 calc R . .
H26C H 0.3531 0.3357 0.4614 0.073 Uiso 1 1 calc R . .
C14 C 0.16982(17) 0.7636(2) 0.27155(13) 0.0363(6) Uani 1 1 d . . .
H14A H 0.1752 0.8448 0.2681 0.054 Uiso 1 1 calc R . .
H14B H 0.1730 0.7426 0.3194 0.054 Uiso 1 1 calc R . .
H14C H 0.1124 0.7393 0.2451 0.054 Uiso 1 1 calc R . .
C10 C 0.39235(16) 0.5954(2) -0.00124(13) 0.0408(6) Uani 1 1 d . . .
H10A H 0.3853 0.6635 -0.0289 0.061 Uiso 1 1 calc R . .
H10B H 0.4142 0.5349 -0.0270 0.061 Uiso 1 1 calc R . .
H10C H 0.4354 0.6089 0.0407 0.061 Uiso 1 1 calc R . .
C13 C 0.33514(18) 0.7496(2) 0.28179(13) 0.0417(6) Uani 1 1 d . . .
H13A H 0.3400 0.8301 0.2744 0.063 Uiso 1 1 calc R . .
H13B H 0.3835 0.7107 0.2648 0.063 Uiso 1 1 calc R . .
H13C H 0.3398 0.7348 0.3306 0.063 Uiso 1 1 calc R . .
C25 C 0.49779(18) 0.3896(2) 0.40845(15) 0.0474(7) Uani 1 1 d . . .
H25A H 0.5113 0.4606 0.4326 0.071 Uiso 1 1 calc R . .
H25B H 0.5349 0.3823 0.3733 0.071 Uiso 1 1 calc R . .
H25C H 0.5104 0.3276 0.4408 0.071 Uiso 1 1 calc R . .
C33 C 0.0848(2) 0.3231(2) 0.38404(13) 0.0439(7) Uani 1 1 d . . .
H33A H 0.1261 0.2671 0.4090 0.053 Uiso 1 1 calc R . .
H33B H 0.0283 0.2854 0.3639 0.053 Uiso 1 1 calc R . .
C30 C 0.1103(2) 0.4962(2) 0.33303(13) 0.0410(6) Uani 1 1 d . . .
H30A H 0.0807 0.5236 0.2878 0.049 Uiso 1 1 calc R . .
H30B H 0.1678 0.5361 0.3465 0.049 Uiso 1 1 calc R . .
C32 C 0.0676(2) 0.4145(2) 0.43020(14) 0.0491(7) Uani 1 1 d . . .
H32A H 0.0148 0.3975 0.4512 0.059 Uiso 1 1 calc R . .
H32B H 0.1200 0.4265 0.4667 0.059 Uiso 1 1 calc R . .
C31 C 0.0510(2) 0.5135(3) 0.38520(15) 0.0612(9) Uani 1 1 d . . .
H31A H 0.0671 0.5832 0.4113 0.073 Uiso 1 1 calc R . .
H31B H -0.0127 0.5175 0.3631 0.073 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.8921(16) . ?
Zn1 O1 2.0658(16) . ?
Zn1 Br1 2.2904(5) . ?
N3 C2 1.394(2) . ?
N3 C15 1.424(2) . ?
N3 B1 1.444(3) . ?
B1 N1 1.423(3) . ?
B1 N2 1.451(3) . ?
N2 C1 1.405(2) . ?
N2 C3 1.430(2) . ?
C1 C2 1.330(3) . ?
C16 C17 1.390(3) . ?
C16 C15 1.403(3) . ?
C16 C21 1.509(3) . ?
C19 C18 1.368(3) . ?
C19 C20 1.399(3) . ?
C3 C4 1.395(3) . ?
C3 C8 1.404(3) . ?
C12 C8 1.514(3) . ?
C12 C14 1.516(3) . ?
C12 C13 1.521(3) . ?
C8 C7 1.387(3) . ?
C15 C20 1.400(3) . ?
C17 C18 1.379(3) . ?
C11 C9 1.531(3) . ?
C20 C24 1.512(3) . ?
C28 Si1 1.860(2) . ?
C23 C21 1.520(3) . ?
C21 C22 1.530(3) . ?
C4 C5 1.393(3) . ?
C4 C9 1.512(3) . ?
C7 C6 1.379(3) . ?
C9 C10 1.528(3) . ?
C5 C6 1.375(3) . ?
C24 C26 1.519(4) . ?
C24 C25 1.527(3) . ?
C29 Si1 1.864(2) . ?
C27 Si1 1.864(2) . ?
Si1 N1 1.7172(17) . ?
O1 C30 1.451(3) . ?
O1 C33 1.452(3) . ?
C33 C32 1.484(4) . ?
C30 C31 1.509(4) . ?
C32 C31 1.482(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 O1 106.56(7) . . ?
N1 Zn1 Br1 147.30(5) . . ?
O1 Zn1 Br1 101.02(4) . . ?
C2 N3 C15 122.82(16) . . ?
C2 N3 B1 109.84(16) . . ?
C15 N3 B1 127.12(16) . . ?
N1 B1 N3 125.09(18) . . ?
N1 B1 N2 132.16(18) . . ?
N3 B1 N2 102.75(16) . . ?
C1 N2 C3 118.43(15) . . ?
C1 N2 B1 108.56(15) . . ?
C3 N2 B1 132.43(16) . . ?
C2 C1 N2 109.88(17) . . ?
C1 C2 N3 108.98(17) . . ?
C17 C16 C15 117.96(19) . . ?
C17 C16 C21 121.05(19) . . ?
C15 C16 C21 120.95(18) . . ?
C18 C19 C20 121.1(2) . . ?
C4 C3 C8 121.81(18) . . ?
C4 C3 N2 119.63(18) . . ?
C8 C3 N2 118.54(17) . . ?
C8 C12 C14 113.44(19) . . ?
C8 C12 C13 110.82(19) . . ?
C14 C12 C13 110.21(19) . . ?
C7 C8 C3 118.0(2) . . ?
C7 C8 C12 121.11(19) . . ?
C3 C8 C12 120.89(18) . . ?
C20 C15 C16 121.66(18) . . ?
C20 C15 N3 119.66(17) . . ?
C16 C15 N3 118.67(17) . . ?
C18 C17 C16 121.0(2) . . ?
C19 C20 C15 117.76(19) . . ?
C19 C20 C24 120.25(19) . . ?
C15 C20 C24 121.87(18) . . ?
C16 C21 C23 113.38(18) . . ?
C16 C21 C22 109.41(18) . . ?
C23 C21 C22 110.91(18) . . ?
C5 C4 C3 117.8(2) . . ?
C5 C4 C9 120.28(19) . . ?
C3 C4 C9 121.90(18) . . ?
C19 C18 C17 120.5(2) . . ?
C6 C7 C8 120.9(2) . . ?
C4 C9 C10 111.28(19) . . ?
C4 C9 C11 112.12(18) . . ?
C10 C9 C11 109.81(19) . . ?
C6 C5 C4 121.1(2) . . ?
C20 C24 C26 112.6(2) . . ?
C20 C24 C25 109.9(2) . . ?
C26 C24 C25 110.1(2) . . ?
C5 C6 C7 120.3(2) . . ?
N1 Si1 C28 115.90(9) . . ?
N1 Si1 C29 108.33(10) . . ?
C28 Si1 C29 104.22(11) . . ?
N1 Si1 C27 110.15(10) . . ?
C28 Si1 C27 110.58(11) . . ?
C29 Si1 C27 107.12(13) . . ?
B1 N1 Si1 129.33(14) . . ?
B1 N1 Zn1 117.82(13) . . ?
Si1 N1 Zn1 109.76(8) . . ?
C30 O1 C33 109.53(18) . . ?
C30 O1 Zn1 123.56(13) . . ?
C33 O1 Zn1 125.62(14) . . ?
O1 C33 C32 105.5(2) . . ?
O1 C30 C31 105.2(2) . . ?
C31 C32 C33 104.1(2) . . ?
C32 C31 C30 104.5(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.063
####################################################################### 
# 
# 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_compound5S
_database_code_depnum_ccdc_archive 'CCDC 1488966'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H98 N2 O2 Si2 Zn2'
_chemical_formula_weight         1354.56

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.390(3)
_cell_length_b                   14.317(3)
_cell_length_c                   20.067(4)
_cell_angle_alpha                80.79(3)
_cell_angle_beta                 79.66(3)
_cell_angle_gamma                71.54(3)
_cell_volume                     3567.7(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13231
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      25.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   XDS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71090
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            50036
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         25.50
_reflns_number_total             13231
_reflns_number_gt                11931
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Blu-Ice (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0499P)²+3.0885P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13231
_refine_ls_number_parameters     849
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.855399(19) 0.800651(17) 0.752368(12) 0.01775(7) Uani 1 1 d . . .
Zn2 Zn 1.036443(18) 0.615807(16) 0.731463(11) 0.01592(7) Uani 1 1 d . . .
O2 O 0.92378(12) 0.67338(11) 0.80306(8) 0.0238(3) Uani 1 1 d D . .
N2 N 1.16461(13) 0.51194(12) 0.72225(8) 0.0128(3) Uani 1 1 d . . .
N1 N 0.72991(13) 0.90893(12) 0.76201(8) 0.0136(3) Uani 1 1 d . . .
C55 C 1.08549(17) 0.59365(16) 0.93130(11) 0.0204(4) Uani 1 1 d . . .
H55 H 1.0582 0.6279 0.8907 0.024 Uiso 1 1 calc R . .
C34 C 0.53358(16) 1.01490(15) 0.84965(11) 0.0204(4) Uani 1 1 d . . .
H34 H 0.5871 1.0405 0.8638 0.024 Uiso 1 1 calc R . .
C40 C 0.65482(16) 0.78370(15) 0.87398(10) 0.0180(4) Uani 1 1 d . . .
H40 H 0.7022 0.7297 0.8467 0.022 Uiso 1 1 calc R . .
C80 C 1.40914(17) 0.32156(15) 0.67976(11) 0.0214(4) Uani 1 1 d . . .
H80A H 1.4476 0.2591 0.6606 0.032 Uiso 1 1 calc R . .
H80B H 1.3601 0.3091 0.7203 0.032 Uiso 1 1 calc R . .
H80C H 1.4600 0.3498 0.6924 0.032 Uiso 1 1 calc R . .
C8 C 0.91288(16) 0.95128(14) 0.83525(10) 0.0163(4) Uani 1 1 d . . .
C81 C 1.42006(18) 0.40034(16) 0.55833(11) 0.0239(5) Uani 1 1 d . . .
H81A H 1.4719 0.4333 0.5632 0.036 Uiso 1 1 calc R . .
H81B H 1.3778 0.4381 0.5224 0.036 Uiso 1 1 calc R . .
H81C H 1.4576 0.3332 0.5462 0.036 Uiso 1 1 calc R . .
C35 C 0.47420(18) 1.09702(16) 0.79920(13) 0.0278(5) Uani 1 1 d . . .
H35A H 0.4243 1.0736 0.7810 0.042 Uiso 1 1 calc R . .
H35B H 0.5254 1.1142 0.7617 0.042 Uiso 1 1 calc R . .
H35C H 0.4350 1.1556 0.8227 0.042 Uiso 1 1 calc R . .
C79 C 1.34587(16) 0.39471(15) 0.62640(10) 0.0166(4) Uani 1 1 d . . .
H79 H 1.2914 0.3652 0.6180 0.020 Uiso 1 1 calc R . .
C50 C 1.18474(16) 0.52222(14) 0.92691(10) 0.0150(4) Uani 1 1 d . . .
C82 C 1.20567(16) 0.60975(15) 0.58630(10) 0.0173(4) Uani 1 1 d . . .
H82 H 1.1501 0.6653 0.6083 0.021 Uiso 1 1 calc R . .
C5 C 0.70350(16) 1.14415(15) 0.64359(10) 0.0164(4) Uani 1 1 d . . .
H5 H 0.6854 1.1697 0.5992 0.020 Uiso 1 1 calc R . .
C4 C 0.72240(15) 1.20625(14) 0.68314(10) 0.0158(4) Uani 1 1 d . . .
C37 C 0.52356(16) 0.87183(15) 0.75413(10) 0.0178(4) Uani 1 1 d . . .
H37 H 0.5188 0.9248 0.7147 0.021 Uiso 1 1 calc R . .
C43 C 1.16638(15) 0.42755(14) 0.77173(9) 0.0128(4) Uani 1 1 d . . .
C48 C 1.12690(15) 0.35180(14) 0.75834(9) 0.0127(4) Uani 1 1 d . . .
C49 C 1.24420(15) 0.49329(14) 0.85729(10) 0.0141(4) Uani 1 1 d . . .
H49 H 1.2256 0.5538 0.8239 0.017 Uiso 1 1 calc R . .
C14 C 0.79639(16) 1.10445(14) 0.88447(10) 0.0154(4) Uani 1 1 d . . .
C1 C 0.73483(15) 1.00573(14) 0.73346(10) 0.0141(4) Uani 1 1 d . . .
C45 C 1.20444(15) 0.33039(14) 0.88037(10) 0.0151(4) Uani 1 1 d . . .
H45 H 1.2313 0.3231 0.9222 0.018 Uiso 1 1 calc R . .
C56 C 1.36434(16) 0.46289(15) 0.85722(10) 0.0170(4) Uani 1 1 d . . .
C47 C 1.12798(15) 0.26936(14) 0.80547(10) 0.0147(4) Uani 1 1 d . . .
H47 H 1.1009 0.2202 0.7953 0.018 Uiso 1 1 calc R . .
C83 C 1.27999(18) 0.65713(17) 0.53434(11) 0.0243(5) Uani 1 1 d . . .
H83A H 1.3352 0.6054 0.5106 0.036 Uiso 1 1 calc R . .
H83B H 1.3133 0.6915 0.5581 0.036 Uiso 1 1 calc R . .
H83C H 1.2388 0.7047 0.5011 0.036 Uiso 1 1 calc R . .
C75 C 1.00605(17) 0.22382(15) 0.67558(10) 0.0185(4) Uani 1 1 d . . .
H75 H 0.9366 0.2662 0.6879 0.022 Uiso 1 1 calc R . .
C76 C 1.36450(16) 0.57065(15) 0.69079(10) 0.0176(4) Uani 1 1 d . . .
H76 H 1.3812 0.5287 0.7346 0.021 Uiso 1 1 calc R . .
C70 C 1.09327(16) 0.25775(14) 0.67266(9) 0.0155(4) Uani 1 1 d . . .
C15 C 0.71589(17) 1.12946(17) 0.93845(11) 0.0220(4) Uani 1 1 d . . .
H15 H 0.6634 1.0956 0.9491 0.026 Uiso 1 1 calc R . .
C63 C 1.08341(15) 0.35984(14) 0.69160(10) 0.0139(4) Uani 1 1 d . . .
H63 H 1.1300 0.3889 0.6552 0.017 Uiso 1 1 calc R . .
C44 C 1.20429(15) 0.41548(14) 0.83496(10) 0.0131(4) Uani 1 1 d . . .
C3 C 0.75349(15) 1.16526(14) 0.74673(10) 0.0145(4) Uani 1 1 d . . .
H3 H 0.7697 1.2058 0.7738 0.017 Uiso 1 1 calc R . .
C7 C 0.80114(15) 1.02494(14) 0.84113(10) 0.0147(4) Uani 1 1 d . . .
H7 H 0.7520 0.9875 0.8668 0.018 Uiso 1 1 calc R . .
C61 C 1.43126(17) 0.36852(16) 0.84627(11) 0.0214(4) Uani 1 1 d . . .
H61 H 1.4020 0.3194 0.8387 0.026 Uiso 1 1 calc R . .
C46 C 1.16720(15) 0.25621(14) 0.86698(10) 0.0151(4) Uani 1 1 d . . .
C84 C 1.14715(19) 0.56077(17) 0.54985(11) 0.0249(5) Uani 1 1 d . . .
H84A H 1.1214 0.6052 0.5100 0.037 Uiso 1 1 calc R . .
H84B H 1.0867 0.5477 0.5811 0.037 Uiso 1 1 calc R . .
H84C H 1.1960 0.4982 0.5351 0.037 Uiso 1 1 calc R . .
C2 C 0.76174(15) 1.06684(14) 0.77208(9) 0.0134(4) Uani 1 1 d . . .
Si1 Si 0.61189(4) 0.89650(4) 0.80985(3) 0.01299(11) Uani 1 1 d . . .
Si2 Si 1.26976(4) 0.52002(4) 0.65794(3) 0.01287(11) Uani 1 1 d . . .
C6 C 0.71007(15) 1.04561(14) 0.66667(10) 0.0141(4) Uani 1 1 d . . .
C21 C 0.69569(16) 0.97991(14) 0.61846(10) 0.0153(4) Uani 1 1 d . . .
H21 H 0.6575 0.9339 0.6463 0.018 Uiso 1 1 calc R . .
C28 C 0.62701(16) 1.04006(14) 0.56369(10) 0.0150(4) Uani 1 1 d . . .
C18 C 0.86782(17) 1.22958(16) 0.90890(11) 0.0208(4) Uani 1 1 d . . .
H18 H 0.9200 1.2637 0.8983 0.025 Uiso 1 1 calc R . .
C77 C 1.30791(18) 0.67562(15) 0.71041(12) 0.0239(5) Uani 1 1 d . . .
H77A H 1.3524 0.6951 0.7362 0.036 Uiso 1 1 calc R . .
H77B H 1.2397 0.6770 0.7386 0.036 Uiso 1 1 calc R . .
H77C H 1.2954 0.7219 0.6690 0.036 Uiso 1 1 calc R . .
C74 C 1.01890(18) 0.12861(16) 0.66070(11) 0.0240(5) Uani 1 1 d . . .
H74 H 0.9583 0.1069 0.6626 0.029 Uiso 1 1 calc R . .
C19 C 0.87345(16) 1.15461(15) 0.87117(10) 0.0182(4) Uani 1 1 d . . .
H19 H 0.9308 1.1369 0.8355 0.022 Uiso 1 1 calc R . .
C33 C 0.51710(17) 1.07317(15) 0.58017(10) 0.0185(4) Uani 1 1 d . . .
H33 H 0.4853 1.0568 0.6250 0.022 Uiso 1 1 calc R . .
C22 C 0.80223(16) 0.91617(14) 0.58546(10) 0.0171(4) Uani 1 1 d . . .
C41 C 0.72322(18) 0.79745(16) 0.92330(11) 0.0232(5) Uani 1 1 d . . .
H41A H 0.6803 0.8488 0.9524 0.035 Uiso 1 1 calc R . .
H41B H 0.7838 0.8175 0.8972 0.035 Uiso 1 1 calc R . .
H41C H 0.7492 0.7349 0.9518 0.035 Uiso 1 1 calc R . .
C23 C 0.89477(18) 0.94262(16) 0.57691(11) 0.0233(5) Uani 1 1 d . . .
H23 H 0.8948 0.9990 0.5963 0.028 Uiso 1 1 calc R . .
C51 C 1.22443(18) 0.47637(15) 0.98733(11) 0.0207(4) Uani 1 1 d . . .
H51 H 1.2932 0.4296 0.9857 0.025 Uiso 1 1 calc R . .
C24 C 0.98842(19) 0.88795(18) 0.54028(12) 0.0294(5) Uani 1 1 d . . .
H24 H 1.0513 0.9072 0.5350 0.035 Uiso 1 1 calc R . .
C73 C 1.11947(19) 0.06548(16) 0.64308(11) 0.0255(5) Uani 1 1 d . . .
H73 H 1.1283 0.0006 0.6329 0.031 Uiso 1 1 calc R . .
C64 C 0.97086(16) 0.42977(14) 0.69062(10) 0.0156(4) Uani 1 1 d . . .
C27 C 0.80489(18) 0.83167(16) 0.55783(12) 0.0242(5) Uani 1 1 d . . .
H27 H 0.7426 0.8112 0.5642 0.029 Uiso 1 1 calc R . .
C53 C 1.06447(18) 0.56698(16) 1.05377(11) 0.0228(5) Uani 1 1 d . . .
H53 H 1.0228 0.5806 1.0967 0.027 Uiso 1 1 calc R . .
C52 C 1.16424(19) 0.49848(16) 1.05029(11) 0.0237(5) Uani 1 1 d . . .
H52 H 1.1921 0.4662 1.0911 0.028 Uiso 1 1 calc R . .
C72 C 1.20733(18) 0.09822(16) 0.64056(12) 0.0249(5) Uani 1 1 d . . .
H72 H 1.2767 0.0552 0.6289 0.030 Uiso 1 1 calc R . .
C65 C 0.93193(18) 0.46181(16) 0.62782(11) 0.0226(4) Uani 1 1 d . . .
H65 H 0.9769 0.4413 0.5872 0.027 Uiso 1 1 calc R . .
C54 C 1.02614(17) 0.61541(16) 0.99402(11) 0.0229(4) Uani 1 1 d . . .
H54 H 0.9585 0.6640 0.9959 0.027 Uiso 1 1 calc R . .
C17 C 0.78590(18) 1.25480(16) 0.96216(11) 0.0241(5) Uani 1 1 d . . .
H17 H 0.7813 1.3066 0.9879 0.029 Uiso 1 1 calc R . .
C69 C 0.90335(18) 0.46111(17) 0.74876(12) 0.0243(5) Uani 1 1 d . . .
H69 H 0.9277 0.4407 0.7919 0.029 Uiso 1 1 calc R . .
C78 C 1.47315(17) 0.56706(17) 0.64793(12) 0.0260(5) Uani 1 1 d . . .
H78A H 1.4622 0.6066 0.6038 0.039 Uiso 1 1 calc R . .
H78B H 1.5129 0.4983 0.6407 0.039 Uiso 1 1 calc R . .
H78C H 1.5135 0.5940 0.6721 0.039 Uiso 1 1 calc R . .
C25 C 0.9893(2) 0.80605(18) 0.51188(12) 0.0323(6) Uani 1 1 d . . .
H25 H 1.0523 0.7695 0.4862 0.039 Uiso 1 1 calc R . .
C71 C 1.19472(17) 0.19308(16) 0.65496(10) 0.0197(4) Uani 1 1 d . . .
H71 H 1.2556 0.2146 0.6528 0.024 Uiso 1 1 calc R . .
C26 C 0.8975(2) 0.77726(17) 0.52112(13) 0.0318(5) Uani 1 1 d . . .
H26 H 0.8980 0.7203 0.5023 0.038 Uiso 1 1 calc R . .
C42 C 0.56581(19) 0.74300(18) 0.91453(12) 0.0285(5) Uani 1 1 d . . .
H42A H 0.5972 0.6790 0.9400 0.043 Uiso 1 1 calc R . .
H42B H 0.5222 0.7342 0.8830 0.043 Uiso 1 1 calc R . .
H42C H 0.5212 0.7898 0.9464 0.043 Uiso 1 1 calc R . .
C38 C 0.57787(18) 0.77441(16) 0.72311(11) 0.0223(4) Uani 1 1 d . . .
H38A H 0.5841 0.7189 0.7593 0.033 Uiso 1 1 calc R . .
H38B H 0.6489 0.7743 0.7000 0.033 Uiso 1 1 calc R . .
H38C H 0.5355 0.7675 0.6901 0.033 Uiso 1 1 calc R . .
C39 C 0.40757(17) 0.87783(17) 0.78392(12) 0.0249(5) Uani 1 1 d . . .
H39A H 0.3694 0.8734 0.7478 0.037 Uiso 1 1 calc R . .
H39B H 0.3730 0.9410 0.8030 0.037 Uiso 1 1 calc R . .
H39C H 0.4065 0.8230 0.8199 0.037 Uiso 1 1 calc R . .
C62 C 1.16770(17) 0.16511(15) 0.91683(10) 0.0197(4) Uani 1 1 d . . .
H62A H 1.2076 0.1634 0.9537 0.029 Uiso 1 1 calc R . .
H62B H 1.2013 0.1057 0.8932 0.029 Uiso 1 1 calc R . .
H62C H 1.0944 0.1671 0.9359 0.029 Uiso 1 1 calc R . .
C31 C 0.49837(18) 1.15466(15) 0.46666(11) 0.0212(4) Uani 1 1 d . . .
H31 H 0.4547 1.1939 0.4338 0.025 Uiso 1 1 calc R . .
C13 C 0.97428(17) 0.92472(15) 0.77400(11) 0.0201(4) Uani 1 1 d . . .
H13 H 0.9457 0.9504 0.7325 0.024 Uiso 1 1 calc R . .
C30 C 0.60693(18) 1.12221(15) 0.44938(10) 0.0205(4) Uani 1 1 d . . .
H30 H 0.6382 1.1389 0.4045 0.025 Uiso 1 1 calc R . .
C20 C 0.71157(18) 1.31352(15) 0.65838(11) 0.0218(4) Uani 1 1 d . . .
H20A H 0.7790 1.3194 0.6324 0.033 Uiso 1 1 calc R . .
H20B H 0.6932 1.3517 0.6975 0.033 Uiso 1 1 calc R . .
H20C H 0.6554 1.3392 0.6291 0.033 Uiso 1 1 calc R . .
C29 C 0.67133(17) 1.06487(15) 0.49756(10) 0.0181(4) Uani 1 1 d . . .
H29 H 0.7462 1.0425 0.4851 0.022 Uiso 1 1 calc R . .
C32 C 0.45294(17) 1.13008(16) 0.53185(11) 0.0224(4) Uani 1 1 d . . .
H32 H 0.3779 1.1519 0.5438 0.027 Uiso 1 1 calc R . .
C9 C 0.95592(18) 0.91049(16) 0.89562(11) 0.0227(4) Uani 1 1 d . . .
H9 H 0.9141 0.9261 0.9382 0.027 Uiso 1 1 calc R . .
C67 C 0.76313(18) 0.55258(17) 0.68281(14) 0.0305(5) Uani 1 1 d . . .
H67 H 0.6924 0.5940 0.6803 0.037 Uiso 1 1 calc R . .
C12 C 1.07788(18) 0.86043(17) 0.77260(12) 0.0263(5) Uani 1 1 d . . .
H12 H 1.1191 0.8427 0.7303 0.032 Uiso 1 1 calc R . .
C11 C 1.12035(19) 0.82275(17) 0.83245(13) 0.0296(5) Uani 1 1 d . . .
H11 H 1.1911 0.7801 0.8315 0.036 Uiso 1 1 calc R . .
C66 C 0.82956(19) 0.52248(16) 0.62404(13) 0.0273(5) Uani 1 1 d . . .
H66 H 0.8047 0.5436 0.5811 0.033 Uiso 1 1 calc R . .
C57 C 1.41044(19) 0.53296(17) 0.86842(13) 0.0280(5) Uani 1 1 d . . .
H57 H 1.3666 0.5978 0.8766 0.034 Uiso 1 1 calc R . .
C60 C 1.54018(19) 0.34489(18) 0.84621(13) 0.0312(5) Uani 1 1 d . . .
H60 H 1.5843 0.2798 0.8390 0.037 Uiso 1 1 calc R . .
C68 C 0.79967(19) 0.52246(19) 0.74474(13) 0.0325(6) Uani 1 1 d . . .
H68 H 0.7542 0.5435 0.7851 0.039 Uiso 1 1 calc R . .
C10 C 1.0587(2) 0.84775(17) 0.89423(12) 0.0291(5) Uani 1 1 d . . .
H10 H 1.0873 0.8216 0.9357 0.035 Uiso 1 1 calc R . .
C16 C 0.71103(18) 1.20391(18) 0.97745(11) 0.0272(5) Uani 1 1 d . . .
H16 H 0.6560 1.2196 1.0146 0.033 Uiso 1 1 calc R . .
C36 C 0.45725(19) 0.99968(19) 0.91453(12) 0.0293(5) Uani 1 1 d . . .
H36A H 0.4217 1.0633 0.9328 0.044 Uiso 1 1 calc R . .
H36B H 0.4974 0.9531 0.9486 0.044 Uiso 1 1 calc R . .
H36C H 0.4039 0.9730 0.9036 0.044 Uiso 1 1 calc R . .
C58 C 1.5195(2) 0.5089(2) 0.86779(15) 0.0395(6) Uani 1 1 d . . .
H58 H 1.5495 0.5577 0.8752 0.047 Uiso 1 1 calc R . .
C59 C 1.5848(2) 0.4150(2) 0.85651(15) 0.0379(6) Uani 1 1 d . . .
H59 H 1.6594 0.3989 0.8559 0.045 Uiso 1 1 calc R . .
O1 O 0.96714(14) 0.74003(13) 0.68357(8) 0.0324(4) Uani 1 1 d D . .
H2 H 0.914(3) 0.651(2) 0.8440(6) 0.049 Uiso 1 1 d D . .
H1 H 0.963(3) 0.757(2) 0.6420(6) 0.049 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.8957(18) . ?
Zn1 O1 1.9280(18) . ?
Zn1 O2 1.9693(17) . ?
Zn2 N2 1.8838(17) . ?
Zn2 O1 1.9173(17) . ?
Zn2 O2 1.9577(17) . ?
N2 C43 1.433(2) . ?
N2 Si2 1.7504(17) . ?
N1 C1 1.429(3) . ?
N1 Si1 1.7405(18) . ?
C55 C54 1.386(3) . ?
C55 C50 1.395(3) . ?
C34 C35 1.535(3) . ?
C34 C36 1.536(3) . ?
C34 Si1 1.902(2) . ?
C40 C41 1.536(3) . ?
C40 C42 1.537(3) . ?
C40 Si1 1.899(2) . ?
C80 C79 1.538(3) . ?
C8 C13 1.386(3) . ?
C8 C9 1.397(3) . ?
C8 C7 1.530(3) . ?
C81 C79 1.545(3) . ?
C79 Si2 1.906(2) . ?
C50 C51 1.393(3) . ?
C50 C49 1.528(3) . ?
C82 C84 1.536(3) . ?
C82 C83 1.538(3) . ?
C82 Si2 1.899(2) . ?
C5 C4 1.387(3) . ?
C5 C6 1.393(3) . ?
C4 C3 1.394(3) . ?
C4 C20 1.506(3) . ?
C37 C38 1.528(3) . ?
C37 C39 1.541(3) . ?
C37 Si1 1.908(2) . ?
C43 C44 1.415(3) . ?
C43 C48 1.427(3) . ?
C48 C47 1.387(3) . ?
C48 C63 1.528(3) . ?
C49 C56 1.527(3) . ?
C49 C44 1.533(3) . ?
C14 C15 1.387(3) . ?
C14 C19 1.400(3) . ?
C14 C7 1.519(3) . ?
C1 C2 1.419(3) . ?
C1 C6 1.424(3) . ?
C45 C46 1.387(3) . ?
C45 C44 1.399(3) . ?
C56 C61 1.391(3) . ?
C56 C57 1.397(3) . ?
C47 C46 1.390(3) . ?
C75 C70 1.389(3) . ?
C75 C74 1.393(3) . ?
C76 C77 1.533(3) . ?
C76 C78 1.542(3) . ?
C76 Si2 1.899(2) . ?
C70 C71 1.401(3) . ?
C70 C63 1.528(3) . ?
C15 C16 1.399(3) . ?
C63 C64 1.524(3) . ?
C3 C2 1.396(3) . ?
C7 C2 1.534(3) . ?
C61 C60 1.389(3) . ?
C46 C62 1.510(3) . ?
C6 C21 1.527(3) . ?
C21 C22 1.528(3) . ?
C21 C28 1.534(3) . ?
C28 C33 1.391(3) . ?
C28 C29 1.393(3) . ?
C18 C19 1.385(3) . ?
C18 C17 1.388(3) . ?
C74 C73 1.384(3) . ?
C33 C32 1.395(3) . ?
C22 C23 1.381(3) . ?
C22 C27 1.397(3) . ?
C23 C24 1.399(3) . ?
C51 C52 1.395(3) . ?
C24 C25 1.379(4) . ?
C73 C72 1.388(3) . ?
C64 C69 1.383(3) . ?
C64 C65 1.403(3) . ?
C27 C26 1.389(3) . ?
C53 C52 1.382(3) . ?
C53 C54 1.383(3) . ?
C72 C71 1.385(3) . ?
C65 C66 1.379(3) . ?
C17 C16 1.382(3) . ?
C69 C68 1.397(3) . ?
C25 C26 1.390(4) . ?
C31 C30 1.375(3) . ?
C31 C32 1.381(3) . ?
C13 C12 1.399(3) . ?
C30 C29 1.396(3) . ?
C9 C10 1.383(3) . ?
C67 C68 1.372(4) . ?
C67 C66 1.382(4) . ?
C12 C11 1.378(3) . ?
C11 C10 1.391(4) . ?
C57 C58 1.388(3) . ?
C60 C59 1.377(4) . ?
C58 C59 1.381(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 O1 140.77(7) . . ?
N1 Zn1 O2 139.21(7) . . ?
O1 Zn1 O2 78.77(7) . . ?
N2 Zn2 O1 139.47(7) . . ?
N2 Zn2 O2 139.29(7) . . ?
O1 Zn2 O2 79.31(7) . . ?
Zn2 O2 Zn1 99.50(7) . . ?
C43 N2 Si2 124.28(13) . . ?
C43 N2 Zn2 113.83(12) . . ?
Si2 N2 Zn2 121.89(9) . . ?
C1 N1 Si1 118.70(13) . . ?
C1 N1 Zn1 118.61(13) . . ?
Si1 N1 Zn1 122.49(9) . . ?
C54 C55 C50 121.0(2) . . ?
C35 C34 C36 110.03(18) . . ?
C35 C34 Si1 113.26(15) . . ?
C36 C34 Si1 114.24(16) . . ?
C41 C40 C42 109.53(18) . . ?
C41 C40 Si1 113.18(14) . . ?
C42 C40 Si1 116.11(15) . . ?
C13 C8 C9 118.44(19) . . ?
C13 C8 C7 124.09(18) . . ?
C9 C8 C7 117.46(18) . . ?
C80 C79 C81 109.35(17) . . ?
C80 C79 Si2 112.97(14) . . ?
C81 C79 Si2 114.38(14) . . ?
C51 C50 C55 118.07(19) . . ?
C51 C50 C49 122.01(18) . . ?
C55 C50 C49 119.87(18) . . ?
C84 C82 C83 110.52(17) . . ?
C84 C82 Si2 110.49(14) . . ?
C83 C82 Si2 115.78(15) . . ?
C4 C5 C6 122.30(18) . . ?
C5 C4 C3 117.43(18) . . ?
C5 C4 C20 121.71(18) . . ?
C3 C4 C20 120.85(18) . . ?
C38 C37 C39 110.02(17) . . ?
C38 C37 Si1 110.91(15) . . ?
C39 C37 Si1 118.78(15) . . ?
C44 C43 C48 117.27(17) . . ?
C44 C43 N2 123.13(17) . . ?
C48 C43 N2 119.59(17) . . ?
C47 C48 C43 120.58(17) . . ?
C47 C48 C63 118.91(17) . . ?
C43 C48 C63 120.51(17) . . ?
C56 C49 C50 111.00(16) . . ?
C56 C49 C44 114.36(16) . . ?
C50 C49 C44 109.97(16) . . ?
C15 C14 C19 117.97(19) . . ?
C15 C14 C7 121.12(18) . . ?
C19 C14 C7 120.91(18) . . ?
C2 C1 C6 117.57(17) . . ?
C2 C1 N1 120.61(17) . . ?
C6 C1 N1 121.80(17) . . ?
C46 C45 C44 122.95(18) . . ?
C61 C56 C57 117.7(2) . . ?
C61 C56 C49 123.42(18) . . ?
C57 C56 C49 118.88(18) . . ?
C48 C47 C46 122.32(18) . . ?
C70 C75 C74 121.0(2) . . ?
C77 C76 C78 109.89(17) . . ?
C77 C76 Si2 110.55(14) . . ?
C78 C76 Si2 119.15(15) . . ?
C75 C70 C71 118.08(18) . . ?
C75 C70 C63 122.83(18) . . ?
C71 C70 C63 119.00(18) . . ?
C14 C15 C16 120.8(2) . . ?
C64 C63 C48 113.51(16) . . ?
C64 C63 C70 111.92(16) . . ?
C48 C63 C70 111.41(16) . . ?
C45 C44 C43 119.74(18) . . ?
C45 C44 C49 117.50(17) . . ?
C43 C44 C49 122.75(17) . . ?
C4 C3 C2 122.44(18) . . ?
C14 C7 C8 109.37(16) . . ?
C14 C7 C2 113.42(16) . . ?
C8 C7 C2 113.50(16) . . ?
C60 C61 C56 121.1(2) . . ?
C45 C46 C47 117.10(18) . . ?
C45 C46 C62 122.11(18) . . ?
C47 C46 C62 120.79(18) . . ?
C3 C2 C1 119.80(17) . . ?
C3 C2 C7 119.86(17) . . ?
C1 C2 C7 120.33(17) . . ?
N1 Si1 C40 104.71(9) . . ?
N1 Si1 C34 110.57(9) . . ?
C40 Si1 C34 114.26(10) . . ?
N1 Si1 C37 111.06(9) . . ?
C40 Si1 C37 109.01(9) . . ?
C34 Si1 C37 107.26(10) . . ?
N2 Si2 C76 109.77(9) . . ?
N2 Si2 C82 105.36(9) . . ?
C76 Si2 C82 110.22(9) . . ?
N2 Si2 C79 111.90(9) . . ?
C76 Si2 C79 109.33(9) . . ?
C82 Si2 C79 110.21(9) . . ?
C5 C6 C1 120.13(18) . . ?
C5 C6 C21 119.26(17) . . ?
C1 C6 C21 120.54(17) . . ?
C6 C21 C22 111.92(16) . . ?
C6 C21 C28 112.11(16) . . ?
C22 C21 C28 110.42(16) . . ?
C33 C28 C29 118.24(19) . . ?
C33 C28 C21 119.69(18) . . ?
C29 C28 C21 122.05(18) . . ?
C19 C18 C17 120.0(2) . . ?
C73 C74 C75 120.4(2) . . ?
C18 C19 C14 121.4(2) . . ?
C28 C33 C32 120.90(19) . . ?
C23 C22 C27 118.3(2) . . ?
C23 C22 C21 122.75(18) . . ?
C27 C22 C21 118.78(19) . . ?
C22 C23 C24 121.2(2) . . ?
C50 C51 C52 120.6(2) . . ?
C25 C24 C23 119.9(2) . . ?
C74 C73 C72 119.1(2) . . ?
C69 C64 C65 117.90(19) . . ?
C69 C64 C63 123.44(18) . . ?
C65 C64 C63 118.62(18) . . ?
C26 C27 C22 120.8(2) . . ?
C52 C53 C54 119.1(2) . . ?
C53 C52 C51 120.5(2) . . ?
C71 C72 C73 120.5(2) . . ?
C66 C65 C64 121.2(2) . . ?
C53 C54 C55 120.6(2) . . ?
C16 C17 C18 119.4(2) . . ?
C64 C69 C68 120.7(2) . . ?
C24 C25 C26 119.6(2) . . ?
C72 C71 C70 120.8(2) . . ?
C27 C26 C25 120.1(2) . . ?
C30 C31 C32 119.8(2) . . ?
C8 C13 C12 120.7(2) . . ?
C31 C30 C29 120.2(2) . . ?
C28 C29 C30 120.7(2) . . ?
C31 C32 C33 120.0(2) . . ?
C10 C9 C8 120.8(2) . . ?
C68 C67 C66 119.8(2) . . ?
C11 C12 C13 120.2(2) . . ?
C12 C11 C10 119.4(2) . . ?
C65 C66 C67 120.0(2) . . ?
C58 C57 C56 120.8(2) . . ?
C59 C60 C61 120.6(2) . . ?
C67 C68 C69 120.4(2) . . ?
C9 C10 C11 120.3(2) . . ?
C17 C16 C15 120.4(2) . . ?
C59 C58 C57 120.7(2) . . ?
C60 C59 C58 119.1(2) . . ?
Zn2 O1 Zn1 102.42(8) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.741
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.069
####################################################################### 
# 
# 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_compound6
_database_code_depnum_ccdc_archive 'CCDC 1488967'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H48.98 Br0.02 N Si Zn'
_chemical_formula_weight         662.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0869(4)
_cell_length_b                   15.8901(5)
_cell_length_c                   17.1769(5)
_cell_angle_alpha                72.1010(10)
_cell_angle_beta                 81.4480(10)
_cell_angle_gamma                81.0360(10)
_cell_volume                     3593.29(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9809
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      26.09

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1411
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_process_details   'Sortav (Blessing)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48757
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         25.50
_reflns_number_total             13370
_reflns_number_gt                11652
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 The hydride ligand was refined isotropically with the Zn-H distance 
 constrained to 1.50 ang. using the DFIX command of Shlexl.
 2 crystallographically independent molecules were refined in the asymmetric
 unit. The hydride site of one was found to be partially occupied with a
 bromide ligand the occupancy of the latter was refined to be 2%.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0582P)²+4.2042P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13370
_refine_ls_number_parameters     838
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1140
_refine_ls_wR_factor_gt          0.1100
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.45529(2) 0.738968(18) 0.801396(16) 0.02042(8) Uani 1 1 d D . .
Zn2 Zn 1.00392(2) 0.039851(19) 0.680912(18) 0.02437(9) Uani 1 1 d D . .
Si2 Si 0.91805(4) 0.23879(4) 0.60895(4) 0.01415(13) Uani 1 1 d . . .
Si1 Si 0.50869(4) 0.73276(4) 0.61878(4) 0.01463(13) Uani 1 1 d . . .
N1 N 0.50468(13) 0.67919(12) 0.72343(11) 0.0124(4) Uani 1 1 d . . .
N2 N 0.92556(13) 0.14334(12) 0.69185(11) 0.0133(4) Uani 1 1 d . B .
C6 C 0.47988(15) 0.52003(14) 0.76732(12) 0.0123(4) Uani 1 1 d . . .
C14 C 0.79643(16) 0.60100(14) 0.79863(14) 0.0161(5) Uani 1 1 d . . .
C2 C 0.63086(15) 0.56268(14) 0.78641(12) 0.0119(4) Uani 1 1 d . . .
C43 C 0.87069(15) 0.13271(13) 0.77034(13) 0.0118(4) Uani 1 1 d . . .
C5 C 0.51779(16) 0.43115(14) 0.79565(13) 0.0142(4) Uani 1 1 d . . .
H5 H 0.4791 0.3862 0.7984 0.017 Uiso 1 1 calc R . .
C8 C 0.64396(15) 0.67939(14) 0.85441(13) 0.0142(4) Uani 1 1 d . . .
C50 C 0.77996(16) -0.00549(15) 0.70907(14) 0.0148(4) Uani 1 1 d . B .
C56 C 0.62466(16) 0.09853(15) 0.72810(13) 0.0154(4) Uani 1 1 d . B .
C3 C 0.66471(15) 0.47316(14) 0.81708(13) 0.0132(4) Uani 1 1 d . . .
H3 H 0.7266 0.4573 0.8365 0.016 Uiso 1 1 calc R . .
C7 C 0.68981(15) 0.63511(14) 0.78847(13) 0.0127(4) Uani 1 1 d . A .
H7 H 0.6876 0.6820 0.7342 0.015 Uiso 1 1 calc R . .
C63 C 1.01940(15) 0.14958(14) 0.82785(13) 0.0138(4) Uani 1 1 d . . .
H63 H 1.0327 0.1953 0.7739 0.017 Uiso 1 1 calc R B .
C48 C 0.91181(15) 0.13926(14) 0.83821(13) 0.0121(4) Uani 1 1 d . B .
C70 C 1.05035(16) 0.18292(15) 0.89357(14) 0.0152(4) Uani 1 1 d . B .
C45 C 0.72534(15) 0.09433(14) 0.86221(13) 0.0135(4) Uani 1 1 d . . .
H45 H 0.6618 0.0779 0.8703 0.016 Uiso 1 1 calc R B .
C1 C 0.53890(15) 0.58763(14) 0.75744(12) 0.0114(4) Uani 1 1 d . . .
C21 C 0.37304(16) 0.54668(14) 0.75435(13) 0.0145(4) Uani 1 1 d . . .
H21 H 0.3698 0.5968 0.7023 0.017 Uiso 1 1 calc R . .
C44 C 0.77634(15) 0.10805(13) 0.78435(13) 0.0118(4) Uani 1 1 d . B .
C28 C 0.32229(16) 0.47320(15) 0.74410(14) 0.0162(5) Uani 1 1 d . . .
C82 C 1.03728(17) 0.28767(15) 0.58823(15) 0.0195(5) Uani 1 1 d . B .
H82 H 1.0483 0.2951 0.6418 0.023 Uiso 1 1 calc R . .
C46 C 0.76380(15) 0.10372(14) 0.92842(13) 0.0140(4) Uani 1 1 d . B .
C49 C 0.73508(15) 0.08650(14) 0.71644(13) 0.0131(4) Uani 1 1 d . . .
H49 H 0.7553 0.1311 0.6635 0.016 Uiso 1 1 calc R B .
C9 C 0.65794(17) 0.76716(15) 0.84619(14) 0.0186(5) Uani 1 1 d . A 1
H9 H 0.6908 0.8010 0.7968 0.022 Uiso 1 1 calc R . .
C64 C 1.07833(15) 0.06199(15) 0.82134(13) 0.0148(4) Uani 1 1 d . B .
C51 C 0.83727(17) -0.06442(15) 0.76653(15) 0.0197(5) Uani 1 1 d . . .
H51 H 0.8466 -0.0491 0.8139 0.024 Uiso 1 1 calc R B .
C4 C 0.61012(16) 0.40593(14) 0.82009(13) 0.0143(4) Uani 1 1 d . . .
C47 C 0.85811(16) 0.12547(14) 0.91510(13) 0.0141(4) Uani 1 1 d . . .
H47 H 0.8866 0.1311 0.9598 0.017 Uiso 1 1 calc R B .
C13 C 0.59317(17) 0.63267(16) 0.92687(14) 0.0189(5) Uani 1 1 d . A .
H13 H 0.5817 0.5734 0.9334 0.023 Uiso 1 1 calc R . .
C22 C 0.31747(16) 0.58241(14) 0.82392(14) 0.0162(5) Uani 1 1 d . . .
C69 C 1.04581(17) -0.02004(15) 0.86344(14) 0.0180(5) Uani 1 1 d . . .
H69 H 0.9851 -0.0219 0.8961 0.022 Uiso 1 1 calc R B .
C75 C 1.01363(17) 0.26799(16) 0.89893(15) 0.0212(5) Uani 1 1 d . . .
H75 H 0.9687 0.3038 0.8625 0.025 Uiso 1 1 calc R B .
C15 C 0.83434(18) 0.58248(17) 0.87305(16) 0.0253(5) Uani 1 1 d . . .
H15 H 0.7939 0.5921 0.9197 0.030 Uiso 1 1 calc R . .
C61 C 0.57635(18) 0.18492(17) 0.71051(16) 0.0231(5) Uani 1 1 d . . .
H61 H 0.6122 0.2343 0.6864 0.028 Uiso 1 1 calc R B .
C62 C 0.70501(17) 0.09080(17) 1.01126(14) 0.0215(5) Uani 1 1 d . . .
H62A H 0.7467 0.0598 1.0548 0.032 Uiso 1 1 calc R B .
H62B H 0.6528 0.0552 1.0147 0.032 Uiso 1 1 calc R . .
H62C H 0.6774 0.1490 1.0181 0.032 Uiso 1 1 calc R . .
C57 C 0.57051(17) 0.02758(17) 0.76175(15) 0.0225(5) Uani 1 1 d . . .
H57 H 0.6018 -0.0316 0.7725 0.027 Uiso 1 1 calc R B .
C23 C 0.35589(18) 0.57335(16) 0.89638(15) 0.0208(5) Uani 1 1 d . . .
H23 H 0.4194 0.5441 0.9041 0.025 Uiso 1 1 calc R . .
C10 C 0.62443(19) 0.80536(16) 0.90914(16) 0.0250(5) Uani 1 1 d . . .
H10 H 0.6353 0.8647 0.9028 0.030 Uiso 1 1 calc R A 1
C67 C 1.18920(19) -0.09765(18) 0.81106(16) 0.0266(6) Uani 1 1 d . . .
H67 H 1.2266 -0.1517 0.8073 0.032 Uiso 1 1 calc R B .
C65 C 1.16802(17) 0.06240(17) 0.77413(15) 0.0211(5) Uani 1 1 d . . .
H65 H 1.1919 0.1175 0.7450 0.025 Uiso 1 1 calc R B .
C33 C 0.28994(17) 0.40531(16) 0.81130(15) 0.0193(5) Uani 1 1 d . . .
H33 H 0.2995 0.4043 0.8652 0.023 Uiso 1 1 calc R . .
C32 C 0.24393(18) 0.33901(17) 0.80078(17) 0.0247(5) Uani 1 1 d . . .
H32 H 0.2239 0.2922 0.8472 0.030 Uiso 1 1 calc R . .
C20 C 0.64918(17) 0.30922(15) 0.85204(15) 0.0195(5) Uani 1 1 d . . .
H20A H 0.6563 0.2948 0.9107 0.029 Uiso 1 1 calc R . .
H20B H 0.7123 0.2981 0.8219 0.029 Uiso 1 1 calc R . .
H20C H 0.6043 0.2718 0.8443 0.029 Uiso 1 1 calc R . .
C19 C 0.85791(17) 0.58605(16) 0.73185(16) 0.0222(5) Uani 1 1 d . . .
H19 H 0.8334 0.5988 0.6803 0.027 Uiso 1 1 calc R . .
C68 C 1.10061(18) -0.09931(16) 0.85849(15) 0.0229(5) Uani 1 1 d . B .
H68 H 1.0772 -0.1546 0.8877 0.027 Uiso 1 1 calc R . .
C71 C 1.11638(17) 0.13262(16) 0.94761(14) 0.0201(5) Uani 1 1 d . . .
H71 H 1.1421 0.0744 0.9453 0.024 Uiso 1 1 calc R B .
C79 C 0.88937(19) 0.21134(18) 0.51509(15) 0.0267(6) Uani 1 1 d . B .
H79 H 0.8181 0.2084 0.5228 0.032 Uiso 1 1 calc R . .
C11 C 0.5752(2) 0.75754(18) 0.98122(15) 0.0269(6) Uani 1 1 d . A .
H11 H 0.5527 0.7837 1.0244 0.032 Uiso 1 1 calc R . .
C76 C 0.81716(17) 0.32007(16) 0.63941(15) 0.0222(5) Uani 1 1 d . B .
H76 H 0.7690 0.2825 0.6775 0.027 Uiso 1 1 calc R . .
C74 C 1.04186(18) 0.30101(17) 0.95682(16) 0.0258(5) Uani 1 1 d . B .
H74 H 1.0153 0.3587 0.9602 0.031 Uiso 1 1 calc R . .
C34 C 0.38206(18) 0.76975(16) 0.58642(15) 0.0223(5) Uani 1 1 d . . .
H34 H 0.3566 0.7148 0.5854 0.027 Uiso 1 1 calc R . .
C66 C 1.22294(18) -0.01696(18) 0.76917(17) 0.0270(6) Uani 1 1 d . B .
H66 H 1.2839 -0.0156 0.7368 0.032 Uiso 1 1 calc R . .
C55 C 0.76749(17) -0.03090(17) 0.64043(15) 0.0225(5) Uani 1 1 d . . .
H55 H 0.7286 0.0079 0.6002 0.027 Uiso 1 1 calc R B .
C73 C 1.10834(19) 0.25064(18) 1.00967(16) 0.0275(6) Uani 1 1 d . . .
H73 H 1.1283 0.2738 1.0486 0.033 Uiso 1 1 calc R B .
C29 C 0.3055(2) 0.47423(19) 0.66631(16) 0.0285(6) Uani 1 1 d . . .
H29 H 0.3267 0.5201 0.6196 0.034 Uiso 1 1 calc R . .
C12 C 0.55907(19) 0.67120(17) 0.98973(15) 0.0254(5) Uani 1 1 d . . .
H12 H 0.5246 0.6383 1.0386 0.031 Uiso 1 1 calc R A .
C72 C 1.14536(19) 0.16633(18) 1.00512(15) 0.0260(6) Uani 1 1 d . B .
H72 H 1.1908 0.1311 1.0414 0.031 Uiso 1 1 calc R . .
C37 C 0.57792(18) 0.83298(17) 0.59720(16) 0.0263(6) Uani 1 1 d . . .
H37 H 0.6358 0.8106 0.6284 0.032 Uiso 1 1 calc R . .
C27 C 0.22317(17) 0.62411(16) 0.81535(17) 0.0249(5) Uani 1 1 d . . .
H27 H 0.1950 0.6305 0.7666 0.030 Uiso 1 1 calc R . .
C84 C 1.12495(18) 0.22563(18) 0.56635(18) 0.0305(6) Uani 1 1 d . . .
H84A H 1.1227 0.2213 0.5110 0.046 Uiso 1 1 calc R B .
H84B H 1.1238 0.1664 0.6061 0.046 Uiso 1 1 calc R . .
H84C H 1.1845 0.2496 0.5679 0.046 Uiso 1 1 calc R . .
C31 C 0.22724(19) 0.34113(19) 0.72284(18) 0.0320(6) Uani 1 1 d . . .
H31 H 0.1949 0.2964 0.7155 0.038 Uiso 1 1 calc R . .
C83 C 1.0397(2) 0.38090(17) 0.52595(17) 0.0298(6) Uani 1 1 d . . .
H83A H 1.0960 0.4069 0.5317 0.045 Uiso 1 1 calc R B .
H83B H 0.9806 0.4191 0.5366 0.045 Uiso 1 1 calc R . .
H83C H 1.0441 0.3760 0.4700 0.045 Uiso 1 1 calc R . .
C58 C 0.47063(19) 0.0422(2) 0.78001(19) 0.0349(7) Uani 1 1 d . B .
H58 H 0.4344 -0.0069 0.8040 0.042 Uiso 1 1 calc R . .
C24 C 0.3026(2) 0.60651(18) 0.95801(16) 0.0284(6) Uani 1 1 d . . .
H24 H 0.3303 0.6007 1.0068 0.034 Uiso 1 1 calc R . .
C18 C 0.95451(18) 0.55279(17) 0.73898(18) 0.0286(6) Uani 1 1 d . . .
H18 H 0.9952 0.5425 0.6927 0.034 Uiso 1 1 calc R . .
C26 C 0.17006(19) 0.65628(18) 0.87693(19) 0.0311(6) Uani 1 1 d . . .
H26 H 0.1060 0.6844 0.8701 0.037 Uiso 1 1 calc R . .
C54 C 0.81111(19) -0.11176(18) 0.63032(17) 0.0282(6) Uani 1 1 d . B .
H54 H 0.8015 -0.1280 0.5835 0.034 Uiso 1 1 calc R . .
C52 C 0.88130(18) -0.14563(16) 0.75573(17) 0.0265(6) Uani 1 1 d . B .
H52 H 0.9203 -0.1849 0.7956 0.032 Uiso 1 1 calc R . .
C25 C 0.2095(2) 0.64782(18) 0.94812(18) 0.0311(6) Uani 1 1 d . . .
H25 H 0.1730 0.6702 0.9901 0.037 Uiso 1 1 calc R . .
C78 C 0.8503(2) 0.37213(18) 0.69017(19) 0.0332(6) Uani 1 1 d . . .
H78A H 0.8990 0.4097 0.6563 0.050 Uiso 1 1 calc R B .
H78B H 0.8784 0.3303 0.7383 0.050 Uiso 1 1 calc R . .
H78C H 0.7948 0.4097 0.7083 0.050 Uiso 1 1 calc R . .
C53 C 0.86853(18) -0.16911(17) 0.68784(18) 0.0279(6) Uani 1 1 d . . .
H53 H 0.8988 -0.2243 0.6804 0.033 Uiso 1 1 calc R B .
C30 C 0.2578(2) 0.4085(2) 0.65611(18) 0.0390(7) Uani 1 1 d . . .
H30 H 0.2462 0.4103 0.6025 0.047 Uiso 1 1 calc R . .
C16 C 0.9315(2) 0.54980(19) 0.8797(2) 0.0357(7) Uani 1 1 d . . .
H16 H 0.9567 0.5378 0.9308 0.043 Uiso 1 1 calc R . .
C35 C 0.30953(19) 0.80939(19) 0.64536(19) 0.0334(6) Uani 1 1 d . . .
H35A H 0.3297 0.8651 0.6469 0.050 Uiso 1 1 calc R . .
H35B H 0.3072 0.7671 0.7007 0.050 Uiso 1 1 calc R . .
H35C H 0.2453 0.8213 0.6262 0.050 Uiso 1 1 calc R . .
C39 C 0.6179(2) 0.87308(19) 0.50735(17) 0.0344(7) Uani 1 1 d . . .
H39A H 0.5642 0.8953 0.4733 0.052 Uiso 1 1 calc R . .
H39B H 0.6608 0.8272 0.4879 0.052 Uiso 1 1 calc R . .
H39C H 0.6542 0.9223 0.5035 0.052 Uiso 1 1 calc R . .
C40 C 0.5769(2) 0.66295(18) 0.55268(16) 0.0298(6) Uani 1 1 d . . .
H40 H 0.5834 0.7047 0.4957 0.036 Uiso 1 1 calc R . .
C17 C 0.99133(19) 0.53475(18) 0.8132(2) 0.0326(6) Uani 1 1 d . . .
H17 H 1.0574 0.5122 0.8184 0.039 Uiso 1 1 calc R . .
C60 C 0.47728(19) 0.1995(2) 0.7277(2) 0.0351(7) Uani 1 1 d . B .
H60 H 0.4454 0.2586 0.7152 0.042 Uiso 1 1 calc R . .
C41 C 0.6802(2) 0.62873(19) 0.57300(17) 0.0332(6) Uani 1 1 d . . .
H41A H 0.6792 0.5821 0.6259 0.050 Uiso 1 1 calc R . .
H41B H 0.7121 0.6779 0.5763 0.050 Uiso 1 1 calc R . .
H41C H 0.7157 0.6041 0.5298 0.050 Uiso 1 1 calc R . .
C59 C 0.42444(19) 0.1280(2) 0.7632(2) 0.0403(7) Uani 1 1 d . . .
H59 H 0.3564 0.1380 0.7760 0.048 Uiso 1 1 calc R B .
C80 C 0.9093(2) 0.2838(2) 0.43280(16) 0.0404(7) Uani 1 1 d . . .
H80A H 0.9792 0.2853 0.4190 0.061 Uiso 1 1 calc R B .
H80B H 0.8788 0.3419 0.4380 0.061 Uiso 1 1 calc R . .
H80C H 0.8825 0.2702 0.3892 0.061 Uiso 1 1 calc R . .
C42 C 0.5278(2) 0.5883(2) 0.54582(19) 0.0384(7) Uani 1 1 d . . .
H42A H 0.5686 0.5586 0.5083 0.058 Uiso 1 1 calc R . .
H42B H 0.4653 0.6123 0.5245 0.058 Uiso 1 1 calc R . .
H42C H 0.5176 0.5452 0.6003 0.058 Uiso 1 1 calc R . .
C77 C 0.7606(2) 0.3833(2) 0.5701(2) 0.0423(8) Uani 1 1 d . . .
H77A H 0.7056 0.4169 0.5937 0.064 Uiso 1 1 calc R B .
H77B H 0.7371 0.3487 0.5401 0.064 Uiso 1 1 calc R . .
H77C H 0.8031 0.4248 0.5322 0.064 Uiso 1 1 calc R . .
C38 C 0.5228(2) 0.90750(18) 0.63062(18) 0.0354(7) Uani 1 1 d . . .
H38A H 0.5662 0.9516 0.6264 0.053 Uiso 1 1 calc R . .
H38B H 0.4983 0.8825 0.6884 0.053 Uiso 1 1 calc R . .
H38C H 0.4684 0.9362 0.5985 0.053 Uiso 1 1 calc R . .
C36 C 0.3817(2) 0.8330(2) 0.49854(18) 0.0432(8) Uani 1 1 d . . .
H36A H 0.3170 0.8411 0.4808 0.065 Uiso 1 1 calc R . .
H36B H 0.4287 0.8075 0.4613 0.065 Uiso 1 1 calc R . .
H36C H 0.3991 0.8907 0.4974 0.065 Uiso 1 1 calc R . .
C81 C 0.9360(2) 0.1213(2) 0.50593(17) 0.0381(7) Uani 1 1 d . . .
H81A H 0.9190 0.1140 0.4553 0.057 Uiso 1 1 calc R B .
H81B H 0.9126 0.0738 0.5533 0.057 Uiso 1 1 calc R . .
H81C H 1.0064 0.1183 0.5033 0.057 Uiso 1 1 calc R . .
H2 H 1.065(2) -0.0396(16) 0.663(2) 0.040(9) Uiso 0.9587(17) 1 d PD B 1
H1 H 0.4099(15) 0.8006(12) 0.8535(12) 0.007(5) Uiso 1 1 d D . .
Br1 Br 1.1098(6) -0.0338(5) 0.6210(5) 0.042(3) Uiso 0.0413(17) 1 d P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.8652(18) . ?
Zn1 H1 1.531(8) . ?
Zn2 N2 1.8762(18) . ?
Zn2 Br1 2.096(9) . ?
Zn2 H2 1.502(8) . ?
Si2 N2 1.7340(18) . ?
Si2 C76 1.893(2) . ?
Si2 C82 1.900(2) . ?
Si2 C79 1.906(3) . ?
Si1 N1 1.7329(18) . ?
Si1 C40 1.887(3) . ?
Si1 C34 1.898(2) . ?
Si1 C37 1.907(3) . ?
N1 C1 1.426(3) . ?
N2 C43 1.426(3) . ?
C6 C5 1.391(3) . ?
C6 C1 1.414(3) . ?
C6 C21 1.529(3) . ?
C14 C15 1.389(3) . ?
C14 C19 1.389(3) . ?
C14 C7 1.532(3) . ?
C2 C3 1.390(3) . ?
C2 C1 1.412(3) . ?
C2 C7 1.532(3) . ?
C43 C44 1.410(3) . ?
C43 C48 1.414(3) . ?
C5 C4 1.388(3) . ?
C5 H5 0.9500 . ?
C8 C13 1.395(3) . ?
C8 C9 1.400(3) . ?
C8 C7 1.525(3) . ?
C50 C51 1.391(3) . ?
C50 C55 1.400(3) . ?
C50 C49 1.534(3) . ?
C56 C57 1.387(3) . ?
C56 C61 1.398(3) . ?
C56 C49 1.528(3) . ?
C3 C4 1.395(3) . ?
C3 H3 0.9500 . ?
C7 H7 1.0000 . ?
C63 C70 1.527(3) . ?
C63 C48 1.528(3) . ?
C63 C64 1.532(3) . ?
C63 H63 1.0000 . ?
C48 C47 1.393(3) . ?
C70 C71 1.391(3) . ?
C70 C75 1.396(3) . ?
C45 C46 1.386(3) . ?
C45 C44 1.391(3) . ?
C45 H45 0.9500 . ?
C21 C28 1.526(3) . ?
C21 C22 1.537(3) . ?
C21 H21 1.0000 . ?
C44 C49 1.525(3) . ?
C28 C29 1.386(3) . ?
C28 C33 1.391(3) . ?
C82 C84 1.532(3) . ?
C82 C83 1.540(3) . ?
C82 H82 1.0000 . ?
C46 C47 1.393(3) . ?
C46 C62 1.509(3) . ?
C49 H49 1.0000 . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C64 C69 1.393(3) . ?
C64 C65 1.396(3) . ?
C51 C52 1.396(3) . ?
C51 H51 0.9500 . ?
C4 C20 1.508(3) . ?
C47 H47 0.9500 . ?
C13 C12 1.390(3) . ?
C13 H13 0.9500 . ?
C22 C23 1.389(3) . ?
C22 C27 1.396(3) . ?
C69 C68 1.390(3) . ?
C69 H69 0.9500 . ?
C75 C74 1.388(3) . ?
C75 H75 0.9500 . ?
C15 C16 1.395(4) . ?
C15 H15 0.9500 . ?
C61 C60 1.381(4) . ?
C61 H61 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C57 C58 1.394(4) . ?
C57 H57 0.9500 . ?
C23 C24 1.395(3) . ?
C23 H23 0.9500 . ?
C10 C11 1.386(4) . ?
C10 H10 0.9500 . ?
C67 C66 1.382(4) . ?
C67 C68 1.384(4) . ?
C67 H67 0.9500 . ?
C65 C66 1.392(4) . ?
C65 H65 0.9500 . ?
C33 C32 1.388(3) . ?
C33 H33 0.9500 . ?
C32 C31 1.383(4) . ?
C32 H32 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 C18 1.390(3) . ?
C19 H19 0.9500 . ?
C68 H68 0.9500 . ?
C71 C72 1.394(3) . ?
C71 H71 0.9500 . ?
C79 C81 1.522(4) . ?
C79 C80 1.544(4) . ?
C79 H79 1.0000 . ?
C11 C12 1.385(4) . ?
C11 H11 0.9500 . ?
C76 C78 1.532(4) . ?
C76 C77 1.536(4) . ?
C76 H76 1.0000 . ?
C74 C73 1.384(4) . ?
C74 H74 0.9500 . ?
C34 C35 1.533(4) . ?
C34 C36 1.535(3) . ?
C34 H34 1.0000 . ?
C66 H66 0.9500 . ?
C55 C54 1.385(4) . ?
C55 H55 0.9500 . ?
C73 C72 1.381(4) . ?
C73 H73 0.9500 . ?
C29 C30 1.392(4) . ?
C29 H29 0.9500 . ?
C12 H12 0.9500 . ?
C72 H72 0.9500 . ?
C37 C38 1.528(4) . ?
C37 C39 1.534(4) . ?
C37 H37 1.0000 . ?
C27 C26 1.385(4) . ?
C27 H27 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C31 C30 1.374(4) . ?
C31 H31 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C58 C59 1.379(4) . ?
C58 H58 0.9500 . ?
C24 C25 1.382(4) . ?
C24 H24 0.9500 . ?
C18 C17 1.380(4) . ?
C18 H18 0.9500 . ?
C26 C25 1.378(4) . ?
C26 H26 0.9500 . ?
C54 C53 1.384(4) . ?
C54 H54 0.9500 . ?
C52 C53 1.372(4) . ?
C52 H52 0.9500 . ?
C25 H25 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C53 H53 0.9500 . ?
C30 H30 0.9500 . ?
C16 C17 1.374(4) . ?
C16 H16 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.505(4) . ?
C40 C41 1.524(4) . ?
C40 H40 1.0000 . ?
C17 H17 0.9500 . ?
C60 C59 1.386(4) . ?
C60 H60 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C59 H59 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
Br1 H2 0.87(3) . ?

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 Zn1 H1 170.8(8) . . ?
N2 Zn2 Br1 154.8(2) . . ?
N2 Zn2 H2 174.1(13) . . ?
Br1 Zn2 H2 20.8(14) . . ?
N2 Si2 C76 107.34(10) . . ?
N2 Si2 C82 108.31(10) . . ?
C76 Si2 C82 109.74(11) . . ?
N2 Si2 C79 110.15(11) . . ?
C76 Si2 C79 109.73(12) . . ?
C82 Si2 C79 111.46(11) . . ?
N1 Si1 C40 113.77(11) . . ?
N1 Si1 C34 110.82(10) . . ?
C40 Si1 C34 108.42(12) . . ?
N1 Si1 C37 107.25(10) . . ?
C40 Si1 C37 105.90(13) . . ?
C34 Si1 C37 110.57(11) . . ?
C1 N1 Si1 123.89(14) . . ?
C1 N1 Zn1 114.40(13) . . ?
Si1 N1 Zn1 121.71(10) . . ?
C43 N2 Si2 125.30(14) . . ?
C43 N2 Zn2 114.00(13) . . ?
Si2 N2 Zn2 120.56(10) . . ?
C5 C6 C1 119.5(2) . . ?
C5 C6 C21 121.46(19) . . ?
C1 C6 C21 118.79(19) . . ?
C15 C14 C19 118.1(2) . . ?
C15 C14 C7 122.4(2) . . ?
C19 C14 C7 119.4(2) . . ?
C3 C2 C1 120.05(19) . . ?
C3 C2 C7 120.56(19) . . ?
C1 C2 C7 119.29(18) . . ?
C44 C43 C48 117.80(19) . . ?
C44 C43 N2 120.85(19) . . ?
C48 C43 N2 121.15(19) . . ?
C4 C5 C6 122.3(2) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C13 C8 C9 117.9(2) . . ?
C13 C8 C7 121.7(2) . . ?
C9 C8 C7 120.3(2) . . ?
C51 C50 C55 117.6(2) . . ?
C51 C50 C49 122.5(2) . . ?
C55 C50 C49 119.8(2) . . ?
C57 C56 C61 118.4(2) . . ?
C57 C56 C49 122.7(2) . . ?
C61 C56 C49 118.6(2) . . ?
C2 C3 C4 121.7(2) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C8 C7 C14 111.32(18) . . ?
C8 C7 C2 110.90(17) . . ?
C14 C7 C2 112.93(17) . . ?
C8 C7 H7 107.1 . . ?
C14 C7 H7 107.1 . . ?
C2 C7 H7 107.1 . . ?
C70 C63 C48 114.13(18) . . ?
C70 C63 C64 112.54(18) . . ?
C48 C63 C64 109.09(17) . . ?
C70 C63 H63 106.9 . . ?
C48 C63 H63 106.9 . . ?
C64 C63 H63 106.9 . . ?
C47 C48 C43 120.27(19) . . ?
C47 C48 C63 120.86(19) . . ?
C43 C48 C63 118.40(19) . . ?
C71 C70 C75 118.0(2) . . ?
C71 C70 C63 122.5(2) . . ?
C75 C70 C63 119.4(2) . . ?
C46 C45 C44 122.5(2) . . ?
C46 C45 H45 118.8 . . ?
C44 C45 H45 118.8 . . ?
C2 C1 C6 118.29(19) . . ?
C2 C1 N1 120.55(18) . . ?
C6 C1 N1 121.06(19) . . ?
C28 C21 C6 114.50(18) . . ?
C28 C21 C22 109.95(18) . . ?
C6 C21 C22 111.01(17) . . ?
C28 C21 H21 107.0 . . ?
C6 C21 H21 107.0 . . ?
C22 C21 H21 107.0 . . ?
C45 C44 C43 120.11(19) . . ?
C45 C44 C49 120.08(19) . . ?
C43 C44 C49 119.47(19) . . ?
C29 C28 C33 118.3(2) . . ?
C29 C28 C21 119.9(2) . . ?
C33 C28 C21 121.8(2) . . ?
C84 C82 C83 109.3(2) . . ?
C84 C82 Si2 114.18(17) . . ?
C83 C82 Si2 116.25(17) . . ?
C84 C82 H82 105.3 . . ?
C83 C82 H82 105.3 . . ?
Si2 C82 H82 105.3 . . ?
C45 C46 C47 117.4(2) . . ?
C45 C46 C62 120.8(2) . . ?
C47 C46 C62 121.8(2) . . ?
C44 C49 C56 110.97(17) . . ?
C44 C49 C50 110.46(17) . . ?
C56 C49 C50 114.29(18) . . ?
C44 C49 H49 106.9 . . ?
C56 C49 H49 106.9 . . ?
C50 C49 H49 106.9 . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C69 C64 C65 118.0(2) . . ?
C69 C64 C63 121.5(2) . . ?
C65 C64 C63 120.4(2) . . ?
C50 C51 C52 121.1(2) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C5 C4 C3 117.7(2) . . ?
C5 C4 C20 121.4(2) . . ?
C3 C4 C20 120.8(2) . . ?
C46 C47 C48 121.9(2) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 H47 119.0 . . ?
C12 C13 C8 121.2(2) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
C23 C22 C27 118.0(2) . . ?
C23 C22 C21 123.0(2) . . ?
C27 C22 C21 119.0(2) . . ?
C68 C69 C64 121.2(2) . . ?
C68 C69 H69 119.4 . . ?
C64 C69 H69 119.4 . . ?
C74 C75 C70 120.9(2) . . ?
C74 C75 H75 119.6 . . ?
C70 C75 H75 119.6 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C60 C61 C56 120.9(2) . . ?
C60 C61 H61 119.5 . . ?
C56 C61 H61 119.5 . . ?
C46 C62 H62A 109.5 . . ?
C46 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C46 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C56 C57 C58 120.7(2) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C22 C23 C24 121.0(2) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C66 C67 C68 119.7(2) . . ?
C66 C67 H67 120.2 . . ?
C68 C67 H67 120.2 . . ?
C66 C65 C64 120.8(2) . . ?
C66 C65 H65 119.6 . . ?
C64 C65 H65 119.6 . . ?
C32 C33 C28 121.0(2) . . ?
C32 C33 H33 119.5 . . ?
C28 C33 H33 119.5 . . ?
C31 C32 C33 120.0(2) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C4 C20 H20A 109.5 . . ?
C4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C19 C18 121.3(2) . . ?
C14 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C67 C68 C69 120.0(2) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C70 C71 C72 121.0(2) . . ?
C70 C71 H71 119.5 . . ?
C72 C71 H71 119.5 . . ?
C81 C79 C80 109.0(2) . . ?
C81 C79 Si2 115.28(19) . . ?
C80 C79 Si2 114.25(19) . . ?
C81 C79 H79 105.8 . . ?
C80 C79 H79 105.8 . . ?
Si2 C79 H79 105.8 . . ?
C12 C11 C10 119.4(2) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C78 C76 C77 110.6(2) . . ?
C78 C76 Si2 112.33(18) . . ?
C77 C76 Si2 116.62(19) . . ?
C78 C76 H76 105.4 . . ?
C77 C76 H76 105.4 . . ?
Si2 C76 H76 105.4 . . ?
C73 C74 C75 120.6(2) . . ?
C73 C74 H74 119.7 . . ?
C75 C74 H74 119.7 . . ?
C35 C34 C36 109.9(2) . . ?
C35 C34 Si1 115.50(17) . . ?
C36 C34 Si1 112.51(18) . . ?
C35 C34 H34 106.1 . . ?
C36 C34 H34 106.1 . . ?
Si1 C34 H34 106.1 . . ?
C67 C66 C65 120.3(2) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C54 C55 C50 120.9(2) . . ?
C54 C55 H55 119.5 . . ?
C50 C55 H55 119.5 . . ?
C72 C73 C74 119.3(2) . . ?
C72 C73 H73 120.4 . . ?
C74 C73 H73 120.4 . . ?
C28 C29 C30 120.5(2) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C11 C12 C13 120.1(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C73 C72 C71 120.3(2) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C38 C37 C39 109.1(2) . . ?
C38 C37 Si1 113.77(18) . . ?
C39 C37 Si1 116.2(2) . . ?
C38 C37 H37 105.6 . . ?
C39 C37 H37 105.6 . . ?
Si1 C37 H37 105.6 . . ?
C26 C27 C22 120.9(2) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
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 . . ?
C30 C31 C32 119.4(2) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C59 C58 C57 120.0(3) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C25 C26 C27 120.5(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C53 C54 C55 120.6(2) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C53 C52 C51 120.4(2) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C26 C25 C24 119.5(2) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C52 C53 C54 119.4(2) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C31 C30 C29 120.7(3) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C41 109.9(2) . . ?
C42 C40 Si1 116.8(2) . . ?
C41 C40 Si1 113.50(19) . . ?
C42 C40 H40 105.1 . . ?
C41 C40 H40 105.1 . . ?
Si1 C40 H40 105.1 . . ?
C16 C17 C18 119.3(2) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C61 C60 C59 120.0(3) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
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 . . ?
C58 C59 C60 120.0(2) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 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 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
Zn2 Br1 H2 37.7(15) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.036
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.068
####################################################################### 
# 
# 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_compound2S
_database_code_depnum_ccdc_archive 'CCDC 1488968'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H54 Br N O3 Si Zn'
_chemical_formula_weight         830.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I4(1)/a

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   20.9835(10)
_cell_length_b                   20.9835(10)
_cell_length_c                   37.613(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     16561.1(17)
_cell_formula_units_Z            16
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7690
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      25.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6944
_exptl_absorpt_coefficient_mu    1.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_process_details   'Sortav (Blessing)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20894
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_sigmaI/netI    0.1145
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         25.50
_reflns_number_total             7690
_reflns_number_gt                4824
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0472P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7690
_refine_ls_number_parameters     479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1364
_refine_ls_wR_factor_gt          0.1136
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.42985(3) 0.52421(3) 0.696805(14) 0.02704(17) Uani 1 1 d . . .
Si1 Si 0.52484(5) 0.50498(6) 0.75339(3) 0.0153(3) Uani 1 1 d . . .
N1 N 0.44643(16) 0.49863(16) 0.74337(9) 0.0156(8) Uani 1 1 d . . .
C15 C 0.3108(2) 0.4110(2) 0.71430(12) 0.0199(11) Uani 1 1 d . . .
H15 H 0.2884 0.4357 0.7314 0.024 Uiso 1 1 calc R . .
C2 C 0.37083(19) 0.55577(19) 0.78127(11) 0.0147(10) Uani 1 1 d . . .
C17 C 0.3214(2) 0.3740(2) 0.65417(13) 0.0263(12) Uani 1 1 d . . .
H17 H 0.3074 0.3737 0.6301 0.032 Uiso 1 1 calc R . .
C9 C 0.4170(2) 0.2939(2) 0.80772(12) 0.0200(11) Uani 1 1 d . . .
H9 H 0.4579 0.3130 0.8099 0.024 Uiso 1 1 calc R . .
C32 C 0.3168(2) 0.5877(2) 0.71303(12) 0.0183(10) Uani 1 1 d . . .
H32 H 0.2990 0.5553 0.7276 0.022 Uiso 1 1 calc R . .
C6 C 0.36928(18) 0.44090(19) 0.78091(11) 0.0127(9) Uani 1 1 d . . .
C7 C 0.3900(2) 0.37871(19) 0.76275(11) 0.0149(10) Uani 1 1 d . . .
H7 H 0.4375 0.3799 0.7610 0.018 Uiso 1 1 calc R . .
C13 C 0.3137(2) 0.2901(2) 0.78089(12) 0.0212(11) Uani 1 1 d . . .
H13 H 0.2834 0.3064 0.7645 0.025 Uiso 1 1 calc R . .
C20 C 0.3928(2) 0.61843(19) 0.76424(11) 0.0159(10) Uani 1 1 d . . .
H20 H 0.4404 0.6168 0.7627 0.019 Uiso 1 1 calc R . .
C14 C 0.36424(19) 0.37708(19) 0.72454(12) 0.0164(10) Uani 1 1 d . . .
C5 C 0.32193(19) 0.44210(19) 0.80658(11) 0.0144(10) Uani 1 1 d . . .
H5 H 0.3052 0.4029 0.8151 0.017 Uiso 1 1 calc R . .
C27 C 0.3675(2) 0.62467(19) 0.72618(12) 0.0183(10) Uani 1 1 d . . .
C19 C 0.3949(2) 0.3404(2) 0.69885(12) 0.0233(11) Uani 1 1 d . . .
H19 H 0.4311 0.3159 0.7054 0.028 Uiso 1 1 calc R . .
C18 C 0.3740(2) 0.3389(2) 0.66454(12) 0.0281(12) Uani 1 1 d . . .
H18 H 0.3958 0.3134 0.6476 0.034 Uiso 1 1 calc R . .
C8 C 0.3728(2) 0.31937(19) 0.78403(12) 0.0170(10) Uani 1 1 d . . .
C16 C 0.2898(2) 0.4093(2) 0.67942(13) 0.0249(11) Uani 1 1 d . . .
H16 H 0.2530 0.4329 0.6728 0.030 Uiso 1 1 calc R . .
C1 C 0.39639(18) 0.4988(2) 0.76892(11) 0.0138(10) Uani 1 1 d . . .
C31 C 0.2922(2) 0.5974(2) 0.67929(13) 0.0238(11) Uani 1 1 d . . .
H31 H 0.2580 0.5718 0.6710 0.029 Uiso 1 1 calc R . .
C28 C 0.3922(2) 0.6711(2) 0.70316(12) 0.0224(11) Uani 1 1 d . . .
H28 H 0.4270 0.6965 0.7109 0.027 Uiso 1 1 calc R . .
C4 C 0.29806(19) 0.49887(19) 0.82036(11) 0.0141(10) Uani 1 1 d . . .
C30 C 0.3173(2) 0.6443(2) 0.65783(12) 0.0249(11) Uani 1 1 d . . .
H30 H 0.3001 0.6514 0.6348 0.030 Uiso 1 1 calc R . .
C3 C 0.32272(19) 0.5552(2) 0.80694(11) 0.0149(10) Uani 1 1 d . . .
H3 H 0.3064 0.5946 0.8154 0.018 Uiso 1 1 calc R . .
C22 C 0.3177(2) 0.7086(2) 0.78196(12) 0.0218(11) Uani 1 1 d . . .
H22 H 0.2889 0.6952 0.7640 0.026 Uiso 1 1 calc R . .
C33 C 0.24557(19) 0.4994(2) 0.84770(12) 0.0176(10) Uani 1 1 d . . .
H33A H 0.2045 0.4926 0.8359 0.026 Uiso 1 1 calc R . .
H33B H 0.2452 0.5407 0.8599 0.026 Uiso 1 1 calc R . .
H33C H 0.2529 0.4653 0.8650 0.026 Uiso 1 1 calc R . .
C29 C 0.3678(2) 0.6809(2) 0.66989(13) 0.0271(12) Uani 1 1 d . . .
H29 H 0.3855 0.7129 0.6550 0.033 Uiso 1 1 calc R . .
C21 C 0.3756(2) 0.67688(19) 0.78611(12) 0.0175(10) Uani 1 1 d . . .
C12 C 0.2983(2) 0.2372(2) 0.80143(13) 0.0252(11) Uani 1 1 d . . .
H12 H 0.2576 0.2179 0.7993 0.030 Uiso 1 1 calc R . .
C26 C 0.4171(2) 0.6990(2) 0.81165(12) 0.0264(12) Uani 1 1 d . . .
H26 H 0.4572 0.6786 0.8146 0.032 Uiso 1 1 calc R . .
C11 C 0.3429(2) 0.2129(2) 0.82501(13) 0.0302(12) Uani 1 1 d . . .
H11 H 0.3328 0.1766 0.8390 0.036 Uiso 1 1 calc R . .
C10 C 0.4020(2) 0.2412(2) 0.82816(13) 0.0264(12) Uani 1 1 d . . .
H10 H 0.4324 0.2245 0.8444 0.032 Uiso 1 1 calc R . .
C25 C 0.4018(2) 0.7502(2) 0.83307(13) 0.0295(12) Uani 1 1 d . . .
H25 H 0.4312 0.7646 0.8505 0.035 Uiso 1 1 calc R . .
C23 C 0.3018(2) 0.7595(2) 0.80369(13) 0.0268(12) Uani 1 1 d . . .
H23 H 0.2617 0.7799 0.8009 0.032 Uiso 1 1 calc R . .
C24 C 0.3436(2) 0.7806(2) 0.82920(13) 0.0294(12) Uani 1 1 d . . .
H24 H 0.3327 0.8156 0.8440 0.035 Uiso 1 1 calc R . .
Br1 Br 0.43892(2) 0.52523(3) 0.637491(13) 0.03275(17) Uani 1 1 d . . .
O2 O 0.54961(16) 0.55650(15) 0.72384(8) 0.0344(9) Uani 1 1 d . . .
O1 O 0.53580(14) 0.53307(14) 0.79319(8) 0.0249(8) Uani 1 1 d . . .
O3 O 0.56456(16) 0.43994(16) 0.75090(9) 0.0384(9) Uani 1 1 d . . .
C34 C 0.5508(2) 0.5048(2) 0.82688(12) 0.0261(12) Uani 1 1 d . . .
C38 C 0.5942(2) 0.6094(2) 0.72464(12) 0.0228(11) Uani 1 1 d . . .
C42 C 0.5912(2) 0.3973(2) 0.72474(12) 0.0216(11) Uani 1 1 d . . .
C45 C 0.5713(2) 0.3310(2) 0.73531(15) 0.0387(14) Uani 1 1 d . . .
H45A H 0.5865 0.3219 0.7594 0.058 Uiso 1 1 calc R . .
H45B H 0.5898 0.3001 0.7187 0.058 Uiso 1 1 calc R . .
H45C H 0.5248 0.3277 0.7347 0.058 Uiso 1 1 calc R . .
C35 C 0.5117(3) 0.4462(3) 0.83296(14) 0.0490(16) Uani 1 1 d . . .
H35A H 0.4664 0.4576 0.8336 0.073 Uiso 1 1 calc R . .
H35B H 0.5238 0.4267 0.8557 0.073 Uiso 1 1 calc R . .
H35C H 0.5192 0.4158 0.8136 0.073 Uiso 1 1 calc R . .
C39 C 0.5683(2) 0.6613(2) 0.74730(14) 0.0332(13) Uani 1 1 d . . .
H39A H 0.5263 0.6741 0.7384 0.050 Uiso 1 1 calc R . .
H39B H 0.5973 0.6979 0.7466 0.050 Uiso 1 1 calc R . .
H39C H 0.5642 0.6461 0.7718 0.050 Uiso 1 1 calc R . .
C43 C 0.6623(2) 0.4038(2) 0.72702(15) 0.0368(13) Uani 1 1 d . . .
H43A H 0.6747 0.4472 0.7204 0.055 Uiso 1 1 calc R . .
H43B H 0.6824 0.3734 0.7107 0.055 Uiso 1 1 calc R . .
H43C H 0.6763 0.3950 0.7514 0.055 Uiso 1 1 calc R . .
C40 C 0.6583(2) 0.5866(3) 0.73836(17) 0.0460(16) Uani 1 1 d . . .
H40A H 0.6533 0.5699 0.7625 0.069 Uiso 1 1 calc R . .
H40B H 0.6884 0.6223 0.7386 0.069 Uiso 1 1 calc R . .
H40C H 0.6746 0.5528 0.7228 0.069 Uiso 1 1 calc R . .
C44 C 0.5672(3) 0.4143(3) 0.68780(13) 0.0397(14) Uani 1 1 d . . .
H44A H 0.5208 0.4092 0.6869 0.059 Uiso 1 1 calc R . .
H44B H 0.5870 0.3860 0.6702 0.059 Uiso 1 1 calc R . .
H44C H 0.5783 0.4586 0.6824 0.059 Uiso 1 1 calc R . .
C37 C 0.6203(2) 0.4884(3) 0.82797(15) 0.0552(17) Uani 1 1 d . . .
H37A H 0.6296 0.4560 0.8099 0.083 Uiso 1 1 calc R . .
H37B H 0.6312 0.4718 0.8516 0.083 Uiso 1 1 calc R . .
H37C H 0.6456 0.5267 0.8231 0.083 Uiso 1 1 calc R . .
C41 C 0.5998(3) 0.6312(3) 0.68616(14) 0.0482(16) Uani 1 1 d . . .
H41A H 0.6177 0.5967 0.6717 0.072 Uiso 1 1 calc R . .
H41B H 0.6278 0.6685 0.6849 0.072 Uiso 1 1 calc R . .
H41C H 0.5575 0.6425 0.6771 0.072 Uiso 1 1 calc R . .
C36 C 0.5363(3) 0.5549(3) 0.85426(14) 0.0566(17) Uani 1 1 d . . .
H36A H 0.5614 0.5932 0.8493 0.085 Uiso 1 1 calc R . .
H36B H 0.5471 0.5387 0.8779 0.085 Uiso 1 1 calc R . .
H36C H 0.4908 0.5655 0.8534 0.085 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.864(3) . ?
Zn1 Br1 2.2392(7) . ?
Si1 O3 1.602(3) . ?
Si1 O1 1.625(3) . ?
Si1 O2 1.635(3) . ?
Si1 N1 1.693(4) . ?
N1 C1 1.423(5) . ?
C15 C14 1.382(6) . ?
C15 C16 1.385(6) . ?
C2 C1 1.390(6) . ?
C2 C3 1.397(6) . ?
C2 C20 1.534(6) . ?
C17 C16 1.375(6) . ?
C17 C18 1.384(6) . ?
C9 C10 1.384(6) . ?
C9 C8 1.393(6) . ?
C32 C31 1.385(6) . ?
C32 C27 1.406(6) . ?
C6 C5 1.386(6) . ?
C6 C1 1.416(6) . ?
C6 C7 1.536(6) . ?
C7 C8 1.524(6) . ?
C7 C14 1.536(6) . ?
C13 C8 1.388(6) . ?
C13 C12 1.390(6) . ?
C20 C21 1.521(6) . ?
C20 C27 1.533(6) . ?
C14 C19 1.393(6) . ?
C5 C4 1.392(6) . ?
C27 C28 1.404(6) . ?
C19 C18 1.363(6) . ?
C31 C30 1.376(6) . ?
C28 C29 1.368(6) . ?
C4 C3 1.385(6) . ?
C4 C33 1.507(6) . ?
C30 C29 1.384(7) . ?
C22 C23 1.385(6) . ?
C22 C21 1.393(6) . ?
C21 C26 1.378(6) . ?
C12 C11 1.387(7) . ?
C26 C25 1.379(6) . ?
C11 C10 1.379(6) . ?
C25 C24 1.386(7) . ?
C23 C24 1.373(7) . ?
O2 C38 1.452(5) . ?
O1 C34 1.434(5) . ?
O3 C42 1.442(5) . ?
C34 C35 1.497(7) . ?
C34 C37 1.499(7) . ?
C34 C36 1.503(7) . ?
C38 C39 1.487(6) . ?
C38 C40 1.518(7) . ?
C38 C41 1.523(6) . ?
C42 C43 1.502(6) . ?
C42 C45 1.506(6) . ?
C42 C44 1.521(7) . ?

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 Zn1 Br1 157.34(11) . . ?
O3 Si1 O1 106.81(18) . . ?
O3 Si1 O2 110.99(19) . . ?
O1 Si1 O2 109.95(17) . . ?
O3 Si1 N1 115.19(19) . . ?
O1 Si1 N1 111.78(17) . . ?
O2 Si1 N1 102.10(18) . . ?
C1 N1 Si1 124.5(3) . . ?
C1 N1 Zn1 119.7(3) . . ?
Si1 N1 Zn1 111.57(18) . . ?
C14 C15 C16 120.6(4) . . ?
C1 C2 C3 120.2(4) . . ?
C1 C2 C20 118.8(4) . . ?
C3 C2 C20 120.9(4) . . ?
C16 C17 C18 118.5(4) . . ?
C10 C9 C8 120.7(4) . . ?
C31 C32 C27 121.6(4) . . ?
C5 C6 C1 119.6(4) . . ?
C5 C6 C7 121.9(4) . . ?
C1 C6 C7 118.3(4) . . ?
C8 C7 C14 113.0(3) . . ?
C8 C7 C6 113.2(3) . . ?
C14 C7 C6 109.6(3) . . ?
C8 C13 C12 120.9(4) . . ?
C21 C20 C27 110.7(3) . . ?
C21 C20 C2 113.2(3) . . ?
C27 C20 C2 111.0(3) . . ?
C15 C14 C19 117.8(4) . . ?
C15 C14 C7 122.3(4) . . ?
C19 C14 C7 119.9(4) . . ?
C6 C5 C4 122.2(4) . . ?
C28 C27 C32 116.5(4) . . ?
C28 C27 C20 120.5(4) . . ?
C32 C27 C20 123.0(4) . . ?
C18 C19 C14 121.4(4) . . ?
C19 C18 C17 120.7(4) . . ?
C13 C8 C9 118.7(4) . . ?
C13 C8 C7 121.9(4) . . ?
C9 C8 C7 119.4(4) . . ?
C17 C16 C15 121.0(4) . . ?
C2 C1 C6 118.5(4) . . ?
C2 C1 N1 120.9(4) . . ?
C6 C1 N1 120.6(4) . . ?
C30 C31 C32 120.0(4) . . ?
C29 C28 C27 121.9(4) . . ?
C3 C4 C5 117.4(4) . . ?
C3 C4 C33 121.0(4) . . ?
C5 C4 C33 121.6(4) . . ?
C31 C30 C29 119.8(4) . . ?
C4 C3 C2 122.0(4) . . ?
C23 C22 C21 120.8(4) . . ?
C28 C29 C30 120.3(4) . . ?
C26 C21 C22 117.9(4) . . ?
C26 C21 C20 119.9(4) . . ?
C22 C21 C20 122.1(4) . . ?
C11 C12 C13 119.5(4) . . ?
C21 C26 C25 121.5(5) . . ?
C10 C11 C12 120.2(4) . . ?
C11 C10 C9 120.1(4) . . ?
C26 C25 C24 120.1(5) . . ?
C24 C23 C22 120.5(5) . . ?
C23 C24 C25 119.1(4) . . ?
C38 O2 Si1 134.1(3) . . ?
C34 O1 Si1 134.0(3) . . ?
C42 O3 Si1 140.3(3) . . ?
O1 C34 C35 110.8(4) . . ?
O1 C34 C37 109.5(4) . . ?
C35 C34 C37 109.9(5) . . ?
O1 C34 C36 105.8(4) . . ?
C35 C34 C36 111.0(4) . . ?
C37 C34 C36 109.9(5) . . ?
O2 C38 C39 109.7(4) . . ?
O2 C38 C40 109.7(4) . . ?
C39 C38 C40 111.1(4) . . ?
O2 C38 C41 105.1(4) . . ?
C39 C38 C41 110.6(4) . . ?
C40 C38 C41 110.5(4) . . ?
O3 C42 C43 106.9(4) . . ?
O3 C42 C45 106.6(4) . . ?
C43 C42 C45 110.1(4) . . ?
O3 C42 C44 110.5(4) . . ?
C43 C42 C44 111.1(4) . . ?
C45 C42 C44 111.5(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.094
####################################################################### 
# 
# 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_compound6S
_database_code_depnum_ccdc_archive 'CCDC 1488969'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55.75 H62 N O2 Si Zn'
_chemical_formula_weight         871.52

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

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

_cell_length_a                   27.289(6)
_cell_length_b                   12.855(3)
_cell_length_c                   28.084(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9852(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18296
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      25.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3708
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_process_details   XDS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71090
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            68711
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25.50
_reflns_number_total             18296
_reflns_number_gt                14416
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Blu-Ice (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 One phenyl group was found to be disordered over two sites.
 this disorder was successfully modelled with the major set refined 
 as anisotropic and the minor set refined as isotropic.
 Two isopropyl groups were found to be disordered over two sites.
 this disorder was successfully modelled with the major set refined 
 as anisotropic and the minor set refined as isotropic.
 Two molecules of pentane of crystallisation were refined isotropically
 in the crystal lattice with the atomic occupancies of one set at 1.0 and
 the other set as 0.5.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0736P)²+4.2244P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0069(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.009(9)
_refine_ls_number_reflns         18296
_refine_ls_number_parameters     1132
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1377
_refine_ls_wR_factor_gt          0.1250
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.904250(18) 0.81215(4) 0.694537(19) 0.02932(13) Uani 1 1 d . . .
Zn1 Zn 0.879372(18) 0.84958(4) 0.591632(19) 0.02838(12) Uani 1 1 d . . .
Si2 Si 1.01462(5) 0.82705(10) 0.71417(5) 0.0343(3) Uani 1 1 d . . .
Si1 Si 0.96526(5) 0.93631(10) 0.52939(5) 0.0309(3) Uani 1 1 d . . .
O1 O 0.89825(12) 0.7345(2) 0.63414(11) 0.0329(7) Uani 1 1 d . . .
O2 O 0.87893(12) 0.9235(2) 0.65342(11) 0.0324(7) Uani 1 1 d . . .
O3 O 0.80320(12) 0.8258(2) 0.58379(12) 0.0393(8) Uani 1 1 d . . .
O4 O 0.84009(12) 0.7688(3) 0.73179(11) 0.0382(8) Uani 1 1 d . B .
N1 N 0.90545(13) 0.8943(3) 0.53180(13) 0.0277(8) Uani 1 1 d . . .
N2 N 0.95741(14) 0.8099(3) 0.73870(13) 0.0303(8) Uani 1 1 d . . .
C86 C 0.81105(19) 1.1613(4) 0.6912(2) 0.0441(12) Uani 1 1 d . . .
H86 H 0.8353 1.2131 0.6859 0.053 Uiso 1 1 calc R . .
C40 C 0.94938(17) 0.6770(3) 0.80223(16) 0.0301(10) Uani 1 1 d . . .
C57 C 0.88225(18) 0.5078(4) 0.74586(17) 0.0349(10) Uani 1 1 d . . .
H57 H 0.8764 0.5666 0.7262 0.042 Uiso 1 1 calc R . .
C90 C 0.78638(17) 0.9831(4) 0.68997(19) 0.0405(11) Uani 1 1 d . . .
H90 H 0.7931 0.9119 0.6837 0.049 Uiso 1 1 calc R . .
C77 C 0.90587(19) 0.6295(4) 0.62441(18) 0.0370(11) Uani 1 1 d . . .
H77A H 0.9281 0.6005 0.6489 0.044 Uiso 1 1 calc R . .
H77B H 0.9225 0.6233 0.5932 0.044 Uiso 1 1 calc R . .
C7 C 0.88327(17) 0.7019(3) 0.48133(17) 0.0317(10) Uani 1 1 d . . .
H7 H 0.8864 0.7042 0.5168 0.038 Uiso 1 1 calc R . .
C36 C 0.97591(18) 1.0624(4) 0.56186(18) 0.0381(11) Uani 1 1 d . . .
H36A H 0.9617 1.1198 0.5436 0.057 Uiso 1 1 calc R . .
H36B H 1.0112 1.0738 0.5656 0.057 Uiso 1 1 calc R . .
H36C H 0.9604 1.0591 0.5933 0.057 Uiso 1 1 calc R . .
C8 C 0.93362(18) 0.6789(3) 0.46168(17) 0.0319(10) Uani 1 1 d . . .
C61 C 0.92866(18) 0.9721(3) 0.80515(17) 0.0342(10) Uani 1 1 d . . .
H61 H 0.9183 0.9707 0.7710 0.041 Uiso 1 1 calc R . .
C14 C 0.84692(17) 0.6128(3) 0.46950(17) 0.0326(10) Uani 1 1 d . . .
C6 C 0.84953(18) 0.9918(4) 0.47811(16) 0.0337(10) Uani 1 1 d . . .
C52 C 0.92636(17) 0.5003(3) 0.77103(16) 0.0310(10) Uani 1 1 d . . .
C9 C 0.96595(19) 0.6150(4) 0.48668(19) 0.0398(12) Uani 1 1 d . . .
H9 H 0.9566 0.5880 0.5168 0.048 Uiso 1 1 calc R . .
C45 C 0.96345(18) 0.5885(4) 0.76818(17) 0.0332(10) Uani 1 1 d . . .
H45 H 0.9618 0.6173 0.7351 0.040 Uiso 1 1 calc R . .
C63 C 1.01478(19) 1.0094(4) 0.83691(19) 0.0402(12) Uani 1 1 d . . .
H63 H 1.0122 0.9510 0.8575 0.048 Uiso 1 1 calc R . .
C44 C 0.93392(17) 0.8583(3) 0.82062(16) 0.0310(10) Uani 1 1 d . . .
C2 C 0.86184(16) 0.8057(3) 0.46590(15) 0.0289(9) Uani 1 1 d D . .
C69 C 0.8977(2) 1.0814(4) 0.87473(18) 0.0397(12) Uani 1 1 d . . .
H69 H 0.9302 1.0853 0.8865 0.048 Uiso 1 1 calc R . .
C58 C 0.9144(5) 0.6961(8) 0.9334(2) 0.058(5) Uani 0.83(3) 1 d PD A 3
H58 H 0.9426 0.6512 0.9430 0.070 Uiso 0.83(3) 1 calc PR A 3
C81 C 0.7753(2) 0.4414(4) 0.6224(2) 0.0495(14) Uani 1 1 d . . .
H81 H 0.7467 0.3992 0.6221 0.059 Uiso 1 1 calc R . .
C73 C 0.8410(2) 1.0283(4) 0.8153(2) 0.0462(13) Uani 1 1 d . . .
H73 H 0.8340 0.9950 0.7859 0.055 Uiso 1 1 calc R . .
C99 C 0.7784(3) 0.7366(11) 0.7901(3) 0.036(5) Uani 0.531(17) 1 d PD B 5
C98 C 0.82781(18) 0.7605(4) 0.77306(18) 0.0369(11) Uiso 1 1 d . . .
H98 H 0.8525 0.7705 0.7965 0.044 Uiso 1 1 calc R B 5
C39 C 0.94770(16) 0.7817(3) 0.78658(15) 0.0270(9) Uani 1 1 d . . .
C64 C 1.0570(2) 1.0697(4) 0.8377(2) 0.0485(13) Uani 1 1 d . . .
H64 H 1.0829 1.0521 0.8589 0.058 Uiso 1 1 calc R . .
C33 C 0.9400(2) 1.3348(4) 0.4373(2) 0.0528(14) Uani 1 1 d . . .
H33 H 0.9589 1.3885 0.4230 0.063 Uiso 1 1 calc R . .
C13 C 0.94890(19) 0.7181(4) 0.41775(18) 0.0384(11) Uani 1 1 d . . .
H13 H 0.9276 0.7616 0.3999 0.046 Uiso 1 1 calc R . .
C3 C 0.82953(17) 0.8115(4) 0.42705(16) 0.0349(10) Uani 1 1 d D C .
H3 H 0.8226 0.7495 0.4099 0.042 Uiso 1 1 calc R . .
C32 C 0.9219(2) 1.3469(5) 0.4835(2) 0.0540(15) Uani 1 1 d . . .
H32 H 0.9280 1.4093 0.5007 0.065 Uiso 1 1 calc R . .
C41 C 0.9387(2) 0.6524(4) 0.84950(17) 0.0366(11) Uani 1 1 d . A .
H41 H 0.9399 0.5817 0.8592 0.044 Uiso 1 1 calc R . .
C74 C 1.0125(2) 0.9478(4) 0.67789(19) 0.0447(13) Uani 1 1 d . . .
H74A H 0.9824 0.9487 0.6589 0.067 Uiso 1 1 calc R . .
H74B H 1.0410 0.9500 0.6566 0.067 Uiso 1 1 calc R . .
H74C H 1.0131 1.0085 0.6990 0.067 Uiso 1 1 calc R . .
C29 C 0.7799(2) 1.2076(4) 0.49962(19) 0.0436(12) Uani 1 1 d . . .
H29 H 0.7935 1.2397 0.4721 0.052 Uiso 1 1 calc R . .
C78 C 0.85934(18) 0.5647(4) 0.62325(17) 0.0343(10) Uani 1 1 d . . .
C30 C 0.88521(19) 1.1759(4) 0.48031(17) 0.0377(11) Uani 1 1 d . . .
C10 C 1.0115(2) 0.5903(4) 0.4682(2) 0.0452(13) Uani 1 1 d . . .
H10 H 1.0325 0.5448 0.4853 0.054 Uiso 1 1 calc R . .
C84 C 0.87258(17) 1.0294(4) 0.66362(17) 0.0334(10) Uani 1 1 d . . .
H84A H 0.8792 1.0701 0.6344 0.040 Uiso 1 1 calc R . .
H84B H 0.8970 1.0504 0.6878 0.040 Uiso 1 1 calc R . .
C54 C 0.8983(2) 0.3355(4) 0.80264(19) 0.0405(12) Uani 1 1 d . . .
H54 H 0.9041 0.2764 0.8221 0.049 Uiso 1 1 calc R . .
C53 C 0.9335(2) 0.4129(4) 0.79877(18) 0.0388(11) Uani 1 1 d . . .
H53 H 0.9635 0.4056 0.8157 0.047 Uiso 1 1 calc R . .
C26 C 0.7406(2) 1.1197(4) 0.5800(2) 0.0492(14) Uani 1 1 d . . .
H26 H 0.7277 1.0896 0.6083 0.059 Uiso 1 1 calc R . .
C55 C 0.85498(19) 0.3451(4) 0.77803(18) 0.0385(11) Uani 1 1 d . . .
H55 H 0.8305 0.2930 0.7808 0.046 Uiso 1 1 calc R . .
C4 C 0.80711(17) 0.9036(4) 0.41245(15) 0.0422(12) Uani 1 1 d D . .
C87 C 0.7656(2) 1.1900(5) 0.7080(2) 0.0548(15) Uani 1 1 d . . .
H87 H 0.7587 1.2613 0.7138 0.066 Uiso 1 1 calc R . .
C18 C 0.8109(2) 0.4892(4) 0.4154(2) 0.0439(12) Uani 1 1 d . . .
H18 H 0.8113 0.4556 0.3853 0.053 Uiso 1 1 calc R . .
C19 C 0.84754(19) 0.5609(4) 0.42692(18) 0.0387(11) Uani 1 1 d . . .
H19 H 0.8732 0.5738 0.4049 0.046 Uiso 1 1 calc R . .
C23 C 0.8557(2) 1.0919(3) 0.50577(17) 0.0363(11) Uani 1 1 d . . .
H23 H 0.8749 1.0734 0.5349 0.044 Uiso 1 1 calc R . .
C65 C 1.0620(2) 1.1546(4) 0.8081(2) 0.0532(15) Uani 1 1 d . . .
H65 H 1.0912 1.1948 0.8084 0.064 Uiso 1 1 calc R . .
C68 C 0.88861(18) 1.0293(4) 0.83211(17) 0.0349(11) Uani 1 1 d . . .
C85 C 0.82192(18) 1.0573(4) 0.68169(16) 0.0355(11) Uani 1 1 d . . .
C15 C 0.81063(19) 0.5882(4) 0.50247(18) 0.0400(12) Uani 1 1 d . . .
H15 H 0.8105 0.6205 0.5329 0.048 Uiso 1 1 calc R . .
C62 C 0.97677(19) 1.0333(4) 0.80681(17) 0.0355(11) Uani 1 1 d . . .
C37 C 1.00374(19) 0.8354(4) 0.5585(2) 0.0414(12) Uani 1 1 d . . .
H37A H 0.9880 0.8129 0.5882 0.062 Uiso 1 1 calc R . .
H37B H 1.0361 0.8645 0.5657 0.062 Uiso 1 1 calc R . .
H37C H 1.0074 0.7757 0.5371 0.062 Uiso 1 1 calc R . .
C43 C 0.9243(2) 0.8294(4) 0.86694(17) 0.0385(12) Uani 1 1 d . A .
H43 H 0.9155 0.8819 0.8891 0.046 Uiso 1 1 calc R . .
C42 C 0.9267(2) 0.7276(4) 0.88264(15) 0.0364(11) Uani 1 1 d D . .
C24 C 0.8067(2) 1.1316(4) 0.52350(18) 0.0382(11) Uani 1 1 d . . .
C79 C 0.8152(2) 0.6038(4) 0.63988(18) 0.0400(12) Uani 1 1 d . . .
H79 H 0.8137 0.6730 0.6517 0.048 Uiso 1 1 calc R . .
C82 C 0.8192(2) 0.4026(4) 0.6058(2) 0.0576(16) Uani 1 1 d . . .
H82 H 0.8208 0.3333 0.5941 0.069 Uiso 1 1 calc R . .
C12 C 0.9952(2) 0.6941(4) 0.4000(2) 0.0466(13) Uani 1 1 d . . .
H12 H 1.0050 0.7215 0.3701 0.056 Uiso 1 1 calc R . .
C27 C 0.7137(2) 1.1924(4) 0.5556(2) 0.0530(14) Uani 1 1 d . . .
H27 H 0.6818 1.2114 0.5661 0.064 Uiso 1 1 calc R . .
C66 C 1.0235(2) 1.1806(4) 0.7779(2) 0.0506(14) Uani 1 1 d . . .
H66 H 1.0262 1.2395 0.7576 0.061 Uiso 1 1 calc R . .
C35 C 0.9026(2) 1.1654(4) 0.4339(2) 0.0504(14) Uani 1 1 d . . .
H35 H 0.8955 1.1040 0.4164 0.060 Uiso 1 1 calc R . .
C80 C 0.7730(2) 0.5427(4) 0.6395(2) 0.0490(14) Uani 1 1 d . . .
H80 H 0.7428 0.5701 0.6509 0.059 Uiso 1 1 calc R . .
C20A C 0.7721(3) 0.9165(11) 0.3708(3) 0.051(8) Uiso 0.377(16) 1 d PD C 2
H20A H 0.7789 0.9868 0.3570 0.061 Uiso 0.377(16) 1 calc PR C 2
C25 C 0.7862(2) 1.0899(4) 0.56413(19) 0.0452(13) Uani 1 1 d . . .
H25 H 0.8040 1.0391 0.5816 0.054 Uiso 1 1 calc R . .
C34 C 0.9303(3) 1.2444(4) 0.4127(2) 0.0569(16) Uani 1 1 d . . .
H34 H 0.9424 1.2357 0.3813 0.068 Uiso 1 1 calc R . .
C5 C 0.8174(2) 0.9918(4) 0.43938(18) 0.0424(12) Uani 1 1 d . C .
H5 H 0.8017 1.0552 0.4310 0.051 Uiso 1 1 calc R . .
C17 C 0.77471(19) 0.4674(4) 0.44720(19) 0.0418(12) Uani 1 1 d . . .
H17 H 0.7497 0.4189 0.4394 0.050 Uiso 1 1 calc R . .
C89 C 0.7404(2) 1.0125(5) 0.7075(2) 0.0543(15) Uani 1 1 d . . .
H89 H 0.7160 0.9613 0.7134 0.065 Uiso 1 1 calc R . .
C67 C 0.9816(2) 1.1211(4) 0.7772(2) 0.0456(13) Uani 1 1 d . . .
H67 H 0.9555 1.1396 0.7565 0.055 Uiso 1 1 calc R . .
C31 C 0.8954(2) 1.2682(4) 0.5039(2) 0.0494(14) Uani 1 1 d . . .
H31 H 0.8836 1.2771 0.5355 0.059 Uiso 1 1 calc R . .
C38 C 0.9873(2) 0.9567(5) 0.46745(19) 0.0494(14) Uani 1 1 d . . .
H38A H 0.9907 0.8893 0.4515 0.074 Uiso 1 1 calc R . .
H38B H 1.0192 0.9918 0.4682 0.074 Uiso 1 1 calc R . .
H38C H 0.9637 0.9998 0.4501 0.074 Uiso 1 1 calc R . .
C83 C 0.8604(2) 0.4631(4) 0.60605(19) 0.0481(13) Uani 1 1 d . . .
H83 H 0.8903 0.4353 0.5943 0.058 Uiso 1 1 calc R . .
C1 C 0.87336(17) 0.8985(3) 0.49178(15) 0.0292(9) Uani 1 1 d . . .
C56 C 0.84715(19) 0.4313(4) 0.74915(18) 0.0403(12) Uani 1 1 d . . .
H56 H 0.8175 0.4374 0.7316 0.048 Uiso 1 1 calc R . .
C92 C 0.72179(15) 0.8272(3) 0.55636(17) 0.0445(13) Uani 1 1 d D . .
C51 C 1.0362(2) 0.4796(4) 0.7425(2) 0.0459(13) Uani 1 1 d . . .
H51 H 1.0173 0.4574 0.7160 0.055 Uiso 1 1 calc R . .
C46 C 1.01584(18) 0.5500(3) 0.77582(18) 0.0353(11) Uani 1 1 d . . .
C75 C 1.0324(2) 0.7189(4) 0.67246(19) 0.0438(12) Uani 1 1 d . . .
H75A H 1.0400 0.6563 0.6909 0.066 Uiso 1 1 calc R . .
H75B H 1.0612 0.7398 0.6540 0.066 Uiso 1 1 calc R . .
H75C H 1.0051 0.7043 0.6507 0.066 Uiso 1 1 calc R . .
C50 C 1.0832(2) 0.4432(5) 0.7481(2) 0.0538(15) Uani 1 1 d . . .
H50 H 1.0962 0.3955 0.7256 0.065 Uiso 1 1 calc R . .
C28 C 0.7338(2) 1.2372(4) 0.5154(2) 0.0511(14) Uani 1 1 d . . .
H28 H 0.7159 1.2886 0.4985 0.061 Uiso 1 1 calc R . .
C93 C 0.70126(18) 0.8209(4) 0.6016(2) 0.084(2) Uani 1 1 d D D 3
H93 H 0.7218 0.8179 0.6289 0.101 Uiso 1 1 calc R D 3
C11 C 1.0268(2) 0.6313(4) 0.4250(2) 0.0474(13) Uani 1 1 d . . .
H11 H 1.0585 0.6162 0.4130 0.057 Uiso 1 1 calc R . .
C100 C 0.7626(4) 0.7587(11) 0.8358(3) 0.042(4) Uani 0.531(17) 1 d PD B 5
H100 H 0.7851 0.7862 0.8584 0.051 Uiso 0.531(17) 1 calc PR B 5
C16 C 0.7748(2) 0.5166(4) 0.4908(2) 0.0486(13) Uani 1 1 d . . .
H16 H 0.7498 0.5010 0.5133 0.058 Uiso 1 1 calc R . .
C88 C 0.7304(2) 1.1167(5) 0.7164(2) 0.0555(15) Uani 1 1 d . . .
H88 H 0.6992 1.1369 0.7283 0.067 Uiso 1 1 calc R . .
C91 C 0.77447(18) 0.8337(4) 0.5508(2) 0.0431(12) Uani 1 1 d . D .
H91 H 0.7873 0.8446 0.5198 0.052 Uiso 1 1 calc R . .
C76 C 1.0640(2) 0.8340(5) 0.7592(2) 0.0529(14) Uani 1 1 d . . .
H76A H 1.0590 0.8953 0.7794 0.079 Uiso 1 1 calc R . .
H76B H 1.0958 0.8391 0.7432 0.079 Uiso 1 1 calc R . .
H76C H 1.0633 0.7711 0.7790 0.079 Uiso 1 1 calc R . .
C71 C 0.8125(3) 1.1245(5) 0.8833(2) 0.0580(16) Uani 1 1 d . . .
H71 H 0.7867 1.1561 0.9008 0.070 Uiso 1 1 calc R . .
C101 C 0.7140(4) 0.7409(8) 0.8491(3) 0.032(3) Uani 0.531(17) 1 d PD B 5
H101 H 0.7032 0.7560 0.8805 0.039 Uiso 0.531(17) 1 calc PR B 5
C70 C 0.8600(3) 1.1277(4) 0.9002(2) 0.0532(15) Uani 1 1 d . . .
H70 H 0.8668 1.1617 0.9295 0.064 Uiso 1 1 calc R . .
C47 C 1.0449(2) 0.5807(4) 0.81338(19) 0.0449(13) Uani 1 1 d . . .
H47 H 1.0322 0.6281 0.8362 0.054 Uiso 1 1 calc R . .
C60 C 0.8706(3) 0.6232(11) 0.9363(3) 0.059(3) Uani 0.83(3) 1 d PD A 3
H60A H 0.8673 0.5972 0.9689 0.089 Uiso 0.83(3) 1 calc PR A 3
H60B H 0.8756 0.5645 0.9145 0.089 Uiso 0.83(3) 1 calc PR A 3
H60C H 0.8408 0.6608 0.9272 0.089 Uiso 0.83(3) 1 calc PR A 3
C72 C 0.8028(2) 1.0755(5) 0.8409(3) 0.0600(17) Uani 1 1 d . . .
H72 H 0.7703 1.0734 0.8288 0.072 Uiso 1 1 calc R . .
C97 C 0.69178(18) 0.8327(5) 0.5167(2) 0.074(2) Uani 1 1 d D D 3
H97 H 0.7059 0.8387 0.4859 0.088 Uiso 1 1 calc R D 3
C59 C 0.9162(8) 0.7848(7) 0.9688(3) 0.094(6) Uani 0.83(3) 1 d PD A 3
H59A H 0.9495 0.8134 0.9699 0.140 Uiso 0.83(3) 1 calc PR A 3
H59B H 0.9072 0.7592 1.0005 0.140 Uiso 0.83(3) 1 calc PR A 3
H59C H 0.8932 0.8393 0.9590 0.140 Uiso 0.83(3) 1 calc PR A 3
C21A C 0.7193(3) 0.9163(17) 0.3851(5) 0.069(8) Uiso 0.377(16) 1 d PD C 2
H21A H 0.7086 0.8447 0.3909 0.104 Uiso 0.377(16) 1 calc PR C 2
H21B H 0.6995 0.9468 0.3595 0.104 Uiso 0.377(16) 1 calc PR C 2
H21C H 0.7152 0.9574 0.4142 0.104 Uiso 0.377(16) 1 calc PR C 2
C49 C 1.1120(2) 0.4746(5) 0.7863(2) 0.0569(16) Uani 1 1 d . . .
H49 H 1.1445 0.4492 0.7899 0.068 Uiso 1 1 calc R . .
C48 C 1.0924(2) 0.5433(5) 0.8185(2) 0.0505(14) Uani 1 1 d . . .
H48 H 1.1117 0.5657 0.8447 0.061 Uiso 1 1 calc R . .
C96 C 0.64096(18) 0.8294(5) 0.5218(2) 0.082(2) Uani 1 1 d D D 3
H96 H 0.6204 0.8317 0.4945 0.098 Uiso 1 1 calc R D 3
C95 C 0.62066(19) 0.8228(5) 0.5670(2) 0.083(2) Uani 1 1 d D D 3
H95 H 0.5861 0.8208 0.5707 0.100 Uiso 1 1 calc R D 3
C94 C 0.6507(2) 0.8190(5) 0.6068(2) 0.100(3) Uani 1 1 d DU D 3
H94 H 0.6366 0.8152 0.6377 0.120 Uiso 1 1 calc R D 3
C108 C 0.6403(3) 0.5305(6) 0.5895(2) 0.100(3) Uiso 1 1 d D . .
H10A H 0.6742 0.5561 0.5942 0.120 Uiso 1 1 calc R . .
H10B H 0.6176 0.5843 0.6018 0.120 Uiso 1 1 calc R . .
C109 C 0.6310(3) 0.5157(7) 0.5360(2) 0.104(3) Uiso 1 1 d D . .
H10C H 0.6392 0.4442 0.5268 0.156 Uiso 1 1 calc R . .
H10D H 0.6514 0.5645 0.5179 0.156 Uiso 1 1 calc R . .
H10E H 0.5963 0.5290 0.5290 0.156 Uiso 1 1 calc R . .
C107 C 0.6336(2) 0.4333(5) 0.6174(2) 0.079(2) Uiso 1 1 d D . .
H10F H 0.6561 0.3796 0.6047 0.094 Uiso 1 1 calc R . .
H10G H 0.5996 0.4080 0.6126 0.094 Uiso 1 1 calc R . .
C106 C 0.6428(3) 0.4453(6) 0.6704(2) 0.092(2) Uiso 1 1 d D . .
H10H H 0.6767 0.4703 0.6753 0.110 Uiso 1 1 calc R . .
H10I H 0.6203 0.4989 0.6832 0.110 Uiso 1 1 calc R . .
C114 C 0.4559(3) 1.2204(8) 0.6583(4) 0.044(2) Uiso 0.50 1 d PD . .
H11A H 0.4314 1.2149 0.6330 0.066 Uiso 0.50 1 calc PR . .
H11B H 0.4550 1.2906 0.6719 0.066 Uiso 0.50 1 calc PR . .
H11C H 0.4487 1.1693 0.6833 0.066 Uiso 0.50 1 calc PR . .
C105 C 0.6357(4) 0.3464(7) 0.6978(3) 0.140(4) Uiso 1 1 d D . .
H10J H 0.6009 0.3375 0.7052 0.209 Uiso 1 1 calc R . .
H10K H 0.6546 0.3496 0.7274 0.209 Uiso 1 1 calc R . .
H10L H 0.6471 0.2874 0.6786 0.209 Uiso 1 1 calc R . .
C113 C 0.5078(4) 1.1989(8) 0.6373(4) 0.061(3) Uiso 0.50 1 d PD . .
H11D H 0.5171 1.2563 0.6156 0.074 Uiso 0.50 1 calc PR . .
H11E H 0.5321 1.1964 0.6635 0.074 Uiso 0.50 1 calc PR . .
C112 C 0.5088(4) 1.0979(9) 0.6105(5) 0.083(4) Uiso 0.50 1 d PD . .
H11F H 0.4817 1.0978 0.5871 0.099 Uiso 0.50 1 calc PR . .
H11G H 0.5029 1.0404 0.6332 0.099 Uiso 0.50 1 calc PR . .
C111 C 0.5561(4) 1.0773(11) 0.5846(4) 0.084(4) Uiso 0.50 1 d PD . .
H11H H 0.5524 1.0125 0.5659 0.101 Uiso 0.50 1 calc PR . .
H11I H 0.5618 1.1348 0.5618 0.101 Uiso 0.50 1 calc PR . .
C102 C 0.6817(3) 0.7008(10) 0.8157(3) 0.070(5) Uani 0.531(17) 1 d PD B 5
H102 H 0.6485 0.6886 0.8243 0.084 Uiso 0.531(17) 1 calc PR B 5
C104 C 0.7455(3) 0.6961(12) 0.7567(3) 0.058(4) Uani 0.531(17) 1 d PD B 5
H104 H 0.7560 0.6810 0.7252 0.069 Uiso 0.531(17) 1 calc PR B 5
C103 C 0.6974(3) 0.6784(13) 0.7700(3) 0.074(5) Uani 0.531(17) 1 d PDU B 5
H103 H 0.6750 0.6504 0.7476 0.089 Uiso 0.531(17) 1 calc PR B 5
C03A C 0.6919(3) 0.7520(13) 0.7747(5) 0.077(5) Uiso 0.469(17) 1 d PD B 6
H03A H 0.6653 0.7535 0.7529 0.092 Uiso 0.469(17) 1 calc PR B 6
C04A C 0.7402(3) 0.7562(11) 0.7585(4) 0.050(4) Uiso 0.469(17) 1 d PD B 6
H04A H 0.7459 0.7614 0.7253 0.060 Uiso 0.469(17) 1 calc PR B 6
C02A C 0.6836(5) 0.7455(13) 0.8237(5) 0.084(7) Uiso 0.469(17) 1 d PD B 6
H02A H 0.6511 0.7431 0.8358 0.101 Uiso 0.469(17) 1 calc PR B 6
C01A C 0.7234(7) 0.7424(17) 0.8546(4) 0.092(9) Uiso 0.469(17) 1 d PD B 6
H01A H 0.7184 0.7376 0.8880 0.111 Uiso 0.469(17) 1 calc PR B 6
C00A C 0.7708(6) 0.7465(17) 0.8359(6) 0.071(7) Uiso 0.469(17) 1 d PD B 6
H00A H 0.7983 0.7446 0.8566 0.086 Uiso 0.469(17) 1 calc PR B 6
C22A C 0.7832(4) 0.8380(10) 0.3316(3) 0.035(4) Uiso 0.377(16) 1 d PD C 2
H22A H 0.7739 0.7682 0.3424 0.053 Uiso 0.377(16) 1 calc PR C 2
H22B H 0.8183 0.8393 0.3243 0.053 Uiso 0.377(16) 1 calc PR C 2
H22C H 0.7645 0.8559 0.3030 0.053 Uiso 0.377(16) 1 calc PR C 2
C22 C 0.7966(4) 0.9288(16) 0.3245(2) 0.120(8) Uani 0.623(16) 1 d PD C 1
H22D H 0.7821 0.9933 0.3124 0.179 Uiso 0.623(16) 1 calc PR C 1
H22E H 0.7919 0.8731 0.3011 0.179 Uiso 0.623(16) 1 calc PR C 1
H22F H 0.8318 0.9393 0.3299 0.179 Uiso 0.623(16) 1 calc PR C 1
C20 C 0.7726(2) 0.8995(9) 0.3701(2) 0.074(7) Uani 0.623(16) 1 d PD C 1
H20 H 0.7627 0.8250 0.3666 0.089 Uiso 0.623(16) 1 calc PR C 1
C21 C 0.7257(3) 0.9594(10) 0.3790(3) 0.055(3) Uani 0.623(16) 1 d PD C 1
H21D H 0.7336 1.0311 0.3880 0.082 Uiso 0.623(16) 1 calc PR C 1
H21E H 0.7072 0.9262 0.4048 0.082 Uiso 0.623(16) 1 calc PR C 1
H21F H 0.7058 0.9598 0.3499 0.082 Uiso 0.623(16) 1 calc PR C 1
C59A C 0.947(2) 0.765(4) 0.9691(17) 0.067(15) Uiso 0.17(3) 1 d PD A 4
H59D H 0.9452 0.8363 0.9565 0.100 Uiso 0.17(3) 1 calc PR A 4
H59E H 0.9815 0.7457 0.9733 0.100 Uiso 0.17(3) 1 calc PR A 4
H59F H 0.9302 0.7619 0.9998 0.100 Uiso 0.17(3) 1 calc PR A 4
C58A C 0.9227(13) 0.690(3) 0.9341(6) 0.027(13) Uiso 0.17(3) 1 d PD A 4
H58A H 0.9389 0.6208 0.9369 0.032 Uiso 0.17(3) 1 calc PR A 4
C60A C 0.8676(12) 0.676(4) 0.9417(13) 0.039(10) Uiso 0.17(3) 1 d PD A 4
H60D H 0.8524 0.6542 0.9118 0.059 Uiso 0.17(3) 1 calc PR A 4
H60E H 0.8532 0.7426 0.9519 0.059 Uiso 0.17(3) 1 calc PR A 4
H60F H 0.8620 0.6235 0.9662 0.059 Uiso 0.17(3) 1 calc PR A 4
C99A C 0.7774(4) 0.7534(12) 0.7869(5) 0.027(5) Uiso 0.469(17) 1 d PD B 6
C110 C 0.6001(4) 1.0670(18) 0.6157(7) 0.115(7) Uiso 0.50 1 d PD . .
H11J H 0.6143 1.1360 0.6215 0.172 Uiso 0.50 1 calc PR . .
H11K H 0.6245 1.0228 0.5999 0.172 Uiso 0.50 1 calc PR . .
H11L H 0.5906 1.0355 0.6461 0.172 Uiso 0.50 1 calc PR . .


_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
Zn2 N2 1.909(4) . ?
Zn2 O2 1.964(3) . ?
Zn2 O1 1.975(3) . ?
Zn2 O4 2.114(3) . ?
Zn1 N1 1.913(4) . ?
Zn1 O1 1.970(3) . ?
Zn1 O2 1.978(3) . ?
Zn1 O3 2.112(3) . ?
Si2 N2 1.720(4) . ?
Si2 C76 1.851(6) . ?
Si2 C74 1.858(5) . ?
Si2 C75 1.881(5) . ?
Si1 N1 1.721(4) . ?
Si1 C37 1.859(5) . ?
Si1 C38 1.859(5) . ?
Si1 C36 1.882(5) . ?
O1 C77 1.392(6) . ?
O2 C84 1.403(5) . ?
O3 C91 1.218(6) . ?
O4 C98 1.211(6) . ?
N1 C1 1.426(6) . ?
N2 C39 1.418(5) . ?
C86 C87 1.378(8) . ?
C86 C85 1.396(6) . ?
C40 C41 1.395(6) . ?
C40 C39 1.417(6) . ?
C40 C45 1.534(6) . ?
C57 C56 1.376(7) . ?
C57 C52 1.399(7) . ?
C90 C85 1.380(7) . ?
C90 C89 1.401(7) . ?
C77 C78 1.519(7) . ?
C7 C8 1.510(7) . ?
C7 C2 1.520(6) . ?
C7 C14 1.551(6) . ?
C8 C9 1.395(7) . ?
C8 C13 1.397(7) . ?
C61 C68 1.519(7) . ?
C61 C62 1.531(7) . ?
C61 C44 1.533(6) . ?
C14 C19 1.369(7) . ?
C14 C15 1.392(7) . ?
C6 C5 1.398(7) . ?
C6 C1 1.418(6) . ?
C6 C23 1.513(6) . ?
C52 C53 1.381(6) . ?
C52 C45 1.522(6) . ?
C9 C10 1.384(8) . ?
C45 C46 1.528(7) . ?
C63 C62 1.373(7) . ?
C63 C64 1.389(8) . ?
C44 C43 1.378(7) . ?
C44 C39 1.422(6) . ?
C2 C3 1.405(6) . ?
C2 C1 1.431(6) . ?
C69 C70 1.388(8) . ?
C69 C68 1.394(7) . ?
C58 C59 1.513(7) . ?
C58 C60 1.519(7) . ?
C58 C42 1.521(6) . ?
C81 C82 1.378(9) . ?
C81 C80 1.389(8) . ?
C73 C68 1.382(7) . ?
C73 C72 1.403(8) . ?
C99 C100 1.384(7) . ?
C99 C104 1.398(7) . ?
C99 C98 1.464(9) . ?
C98 C99A 1.433(13) . ?
C64 C65 1.379(8) . ?
C33 C34 1.378(8) . ?
C33 C32 1.397(9) . ?
C13 C12 1.392(7) . ?
C3 C4 1.394(7) . ?
C32 C31 1.370(8) . ?
C41 C42 1.382(7) . ?
C29 C28 1.389(8) . ?
C29 C24 1.391(7) . ?
C78 C79 1.387(7) . ?
C78 C83 1.393(7) . ?
C30 C31 1.387(7) . ?
C30 C35 1.393(8) . ?
C30 C23 1.525(7) . ?
C10 C11 1.387(8) . ?
C84 C85 1.515(7) . ?
C54 C55 1.376(7) . ?
C54 C53 1.387(7) . ?
C26 C27 1.373(8) . ?
C26 C25 1.376(8) . ?
C55 C56 1.390(7) . ?
C4 C5 1.392(7) . ?
C4 C20 1.518(6) . ?
C4 C20A 1.518(8) . ?
C87 C88 1.366(9) . ?
C18 C17 1.360(7) . ?
C18 C19 1.397(7) . ?
C23 C24 1.517(7) . ?
C65 C66 1.392(9) . ?
C15 C16 1.383(7) . ?
C62 C67 1.408(7) . ?
C43 C42 1.382(7) . ?
C42 C58A 1.528(8) . ?
C24 C25 1.379(7) . ?
C79 C80 1.394(7) . ?
C82 C83 1.369(8) . ?
C12 C11 1.376(8) . ?
C27 C28 1.381(9) . ?
C66 C67 1.377(8) . ?
C35 C34 1.398(8) . ?
C20A C21A 1.497(7) . ?
C20A C22A 1.524(8) . ?
C17 C16 1.379(8) . ?
C89 C88 1.389(8) . ?
C92 C97 1.385(6) . ?
C92 C93 1.392(6) . ?
C92 C91 1.448(6) . ?
C51 C50 1.374(8) . ?
C51 C46 1.415(7) . ?
C46 C47 1.377(7) . ?
C50 C49 1.389(8) . ?
C93 C94 1.388(6) . ?
C100 C101 1.397(6) . ?
C71 C72 1.373(9) . ?
C71 C70 1.380(9) . ?
C101 C102 1.387(7) . ?
C47 C48 1.391(8) . ?
C97 C96 1.395(6) . ?
C49 C48 1.374(8) . ?
C96 C95 1.388(6) . ?
C95 C94 1.386(6) . ?
C108 C107 1.486(6) . ?
C108 C109 1.537(7) . ?
C107 C106 1.518(6) . ?
C106 C105 1.499(7) . ?
C114 C113 1.559(7) . ?
C113 C112 1.500(7) . ?
C112 C111 1.504(7) . ?
C111 C110 1.492(8) . ?
C102 C103 1.383(6) . ?
C104 C103 1.383(6) . ?
C03A C04A 1.396(7) . ?
C03A C02A 1.396(7) . ?
C04A C99A 1.290(18) . ?
C02A C01A 1.390(7) . ?
C01A C00A 1.395(7) . ?
C00A C99A 1.392(8) . ?
C22 C20 1.488(7) . ?
C20 C21 1.514(7) . ?
C59A C58A 1.528(8) . ?
C58A C60A 1.527(8) . ?

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 Zn2 O2 131.31(15) . . ?
N2 Zn2 O1 127.85(15) . . ?
O2 Zn2 O1 80.46(13) . . ?
N2 Zn2 O4 107.69(14) . . ?
O2 Zn2 O4 101.05(13) . . ?
O1 Zn2 O4 102.89(13) . . ?
N1 Zn1 O1 131.36(15) . . ?
N1 Zn1 O2 128.94(14) . . ?
O1 Zn1 O2 80.24(13) . . ?
N1 Zn1 O3 108.54(14) . . ?
O1 Zn1 O3 102.24(13) . . ?
O2 Zn1 O3 98.91(13) . . ?
N2 Si2 C76 113.1(2) . . ?
N2 Si2 C74 107.4(2) . . ?
C76 Si2 C74 110.9(3) . . ?
N2 Si2 C75 112.9(2) . . ?
C76 Si2 C75 105.9(3) . . ?
C74 Si2 C75 106.5(2) . . ?
N1 Si1 C37 107.4(2) . . ?
N1 Si1 C38 112.9(2) . . ?
C37 Si1 C38 109.1(3) . . ?
N1 Si1 C36 113.4(2) . . ?
C37 Si1 C36 107.4(2) . . ?
C38 Si1 C36 106.4(2) . . ?
C77 O1 Zn1 130.4(3) . . ?
C77 O1 Zn2 130.2(3) . . ?
Zn1 O1 Zn2 99.36(14) . . ?
C84 O2 Zn2 129.1(3) . . ?
C84 O2 Zn1 130.2(3) . . ?
Zn2 O2 Zn1 99.42(14) . . ?
C91 O3 Zn1 134.5(3) . . ?
C98 O4 Zn2 136.5(3) . . ?
C1 N1 Si1 122.7(3) . . ?
C1 N1 Zn1 118.4(3) . . ?
Si1 N1 Zn1 118.8(2) . . ?
C39 N2 Si2 125.6(3) . . ?
C39 N2 Zn2 118.6(3) . . ?
Si2 N2 Zn2 115.3(2) . . ?
C87 C86 C85 120.9(5) . . ?
C41 C40 C39 120.2(4) . . ?
C41 C40 C45 118.5(4) . . ?
C39 C40 C45 121.3(4) . . ?
C56 C57 C52 121.1(4) . . ?
C85 C90 C89 120.2(5) . . ?
O1 C77 C78 114.2(4) . . ?
C8 C7 C2 114.7(4) . . ?
C8 C7 C14 111.0(4) . . ?
C2 C7 C14 110.0(4) . . ?
C9 C8 C13 117.9(5) . . ?
C9 C8 C7 120.5(4) . . ?
C13 C8 C7 121.6(4) . . ?
C68 C61 C62 110.7(4) . . ?
C68 C61 C44 112.8(4) . . ?
C62 C61 C44 113.7(4) . . ?
C19 C14 C15 118.6(4) . . ?
C19 C14 C7 122.6(4) . . ?
C15 C14 C7 118.7(4) . . ?
C5 C6 C1 119.9(4) . . ?
C5 C6 C23 118.0(4) . . ?
C1 C6 C23 122.0(4) . . ?
C53 C52 C57 117.6(4) . . ?
C53 C52 C45 122.8(4) . . ?
C57 C52 C45 119.6(4) . . ?
C10 C9 C8 121.0(5) . . ?
C52 C45 C46 111.9(4) . . ?
C52 C45 C40 110.7(4) . . ?
C46 C45 C40 112.8(4) . . ?
C62 C63 C64 120.8(5) . . ?
C43 C44 C39 119.9(4) . . ?
C43 C44 C61 120.5(4) . . ?
C39 C44 C61 119.6(4) . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 C7 120.6(4) . . ?
C1 C2 C7 120.1(4) . . ?
C70 C69 C68 121.2(6) . . ?
C59 C58 C60 117.2(9) . . ?
C59 C58 C42 114.1(6) . . ?
C60 C58 C42 112.7(6) . . ?
C82 C81 C80 119.7(5) . . ?
C68 C73 C72 121.3(5) . . ?
C100 C99 C104 119.9(6) . . ?
C100 C99 C98 123.1(7) . . ?
C104 C99 C98 116.8(7) . . ?
O4 C98 C99A 122.0(7) . . ?
O4 C98 C99 125.8(5) . . ?
C99A C98 C99 9.3(10) . . ?
C40 C39 N2 122.1(4) . . ?
C40 C39 C44 117.2(4) . . ?
N2 C39 C44 120.7(4) . . ?
C65 C64 C63 120.9(6) . . ?
C34 C33 C32 119.4(5) . . ?
C12 C13 C8 120.5(5) . . ?
C4 C3 C2 123.3(4) . . ?
C31 C32 C33 119.5(5) . . ?
C42 C41 C40 122.2(4) . . ?
C28 C29 C24 120.9(5) . . ?
C79 C78 C83 118.4(5) . . ?
C79 C78 C77 121.4(4) . . ?
C83 C78 C77 120.3(5) . . ?
C31 C30 C35 117.5(5) . . ?
C31 C30 C23 119.1(5) . . ?
C35 C30 C23 123.3(5) . . ?
C9 C10 C11 120.7(5) . . ?
O2 C84 C85 114.2(4) . . ?
C55 C54 C53 119.5(5) . . ?
C52 C53 C54 122.0(5) . . ?
C27 C26 C25 120.8(5) . . ?
C54 C55 C56 119.8(5) . . ?
C5 C4 C3 116.3(4) . . ?
C5 C4 C20 125.3(6) . . ?
C3 C4 C20 118.3(6) . . ?
C5 C4 C20A 117.1(6) . . ?
C3 C4 C20A 126.6(6) . . ?
C20 C4 C20A 8.3(8) . . ?
C88 C87 C86 120.6(5) . . ?
C17 C18 C19 120.3(5) . . ?
C14 C19 C18 120.9(5) . . ?
C6 C23 C24 110.9(4) . . ?
C6 C23 C30 114.9(4) . . ?
C24 C23 C30 112.4(4) . . ?
C64 C65 C66 118.9(5) . . ?
C73 C68 C69 117.7(5) . . ?
C73 C68 C61 120.1(4) . . ?
C69 C68 C61 122.2(5) . . ?
C90 C85 C86 118.7(5) . . ?
C90 C85 C84 122.3(4) . . ?
C86 C85 C84 119.0(4) . . ?
C16 C15 C14 119.8(5) . . ?
C63 C62 C67 118.2(5) . . ?
C63 C62 C61 123.5(4) . . ?
C67 C62 C61 118.3(5) . . ?
C44 C43 C42 123.2(4) . . ?
C41 C42 C43 117.3(4) . . ?
C41 C42 C58 119.9(6) . . ?
C43 C42 C58 122.7(6) . . ?
C41 C42 C58A 115.8(19) . . ?
C43 C42 C58A 126.6(18) . . ?
C58 C42 C58A 9.0(18) . . ?
C25 C24 C29 117.4(5) . . ?
C25 C24 C23 119.9(4) . . ?
C29 C24 C23 122.7(5) . . ?
C78 C79 C80 120.7(5) . . ?
C83 C82 C81 120.5(5) . . ?
C11 C12 C13 121.1(5) . . ?
C26 C27 C28 118.6(6) . . ?
C67 C66 C65 120.2(5) . . ?
C30 C35 C34 120.7(5) . . ?
C81 C80 C79 119.6(6) . . ?
C21A C20A C4 113.5(7) . . ?
C21A C20A C22A 112.5(7) . . ?
C4 C20A C22A 111.0(7) . . ?
C26 C25 C24 121.8(5) . . ?
C33 C34 C35 120.3(6) . . ?
C4 C5 C6 123.3(4) . . ?
C18 C17 C16 119.2(5) . . ?
C88 C89 C90 120.0(5) . . ?
C66 C67 C62 121.0(5) . . ?
C32 C31 C30 122.5(5) . . ?
C82 C83 C78 121.2(6) . . ?
C6 C1 N1 121.8(4) . . ?
C6 C1 C2 117.8(4) . . ?
N1 C1 C2 120.3(4) . . ?
C57 C56 C55 120.1(5) . . ?
C97 C92 C93 120.0(4) . . ?
C97 C92 C91 119.8(5) . . ?
C93 C92 C91 120.1(4) . . ?
C50 C51 C46 120.6(5) . . ?
C47 C46 C51 117.6(5) . . ?
C47 C46 C45 123.6(4) . . ?
C51 C46 C45 118.8(4) . . ?
C51 C50 C49 121.2(6) . . ?
C27 C28 C29 120.5(5) . . ?
C94 C93 C92 119.8(5) . . ?
C12 C11 C10 118.8(5) . . ?
C99 C100 C101 120.7(6) . . ?
C17 C16 C15 121.1(5) . . ?
C87 C88 C89 119.7(5) . . ?
O3 C91 C92 123.5(5) . . ?
C72 C71 C70 119.6(6) . . ?
C102 C101 C100 118.9(5) . . ?
C71 C70 C69 120.3(6) . . ?
C46 C47 C48 121.1(5) . . ?
C71 C72 C73 119.9(6) . . ?
C92 C97 C96 120.2(5) . . ?
C48 C49 C50 118.3(5) . . ?
C49 C48 C47 121.1(5) . . ?
C95 C96 C97 119.5(4) . . ?
C94 C95 C96 120.2(4) . . ?
C95 C94 C93 120.2(5) . . ?
C107 C108 C109 113.0(6) . . ?
C108 C107 C106 114.2(5) . . ?
C105 C106 C107 113.3(6) . . ?
C112 C113 C114 111.1(7) . . ?
C113 C112 C111 114.2(7) . . ?
C110 C111 C112 115.1(8) . . ?
C103 C102 C101 120.5(5) . . ?
C103 C104 C99 119.2(6) . . ?
C102 C103 C104 120.8(5) . . ?
C04A C03A C02A 118.4(7) . . ?
C99A C04A C03A 122.8(10) . . ?
C01A C02A C03A 119.3(7) . . ?
C02A C01A C00A 119.3(6) . . ?
C99A C00A C01A 119.5(8) . . ?
C22 C20 C21 112.7(7) . . ?
C22 C20 C4 113.0(6) . . ?
C21 C20 C4 112.3(6) . . ?
C60A C58A C59A 114(3) . . ?
C60A C58A C42 104(2) . . ?
C59A C58A C42 112(3) . . ?
C04A C99A C00A 120.7(10) . . ?
C04A C99A C98 125.9(12) . . ?
C00A C99A C98 113.3(12) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.070
####################################################################### 
# 
# 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_compound7
_database_code_depnum_ccdc_archive 'CCDC 1488970'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H53 N Si Zn'
_chemical_formula_weight         689.33

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   18.699(4)
_cell_length_b                   10.648(2)
_cell_length_c                   37.755(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7517(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6982
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      25.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2944
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_process_details   XDS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71090
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51283
_diffrn_reflns_av_R_equivalents  0.1145
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         25.50
_reflns_number_total             6982
_reflns_number_gt                5011
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Blu-Ice (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
 The positional and ADP parameters for the hydride ligand were refined 
 isotropically.
 The silyl isopropyl groups were found to be disordered over two sites.
 this disorder was successfully modelled with the major set refined 
 as anisotropic and the minor set refined as isotropic.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1006P)²+18.6450P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6982
_refine_ls_number_parameters     451
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0711
_refine_ls_wR_factor_ref         0.2061
_refine_ls_wR_factor_gt          0.1865
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.63209(3) 0.32364(6) 0.377027(16) 0.0402(2) Uani 1 1 d . . .
Si1 Si 0.55472(7) 0.46808(12) 0.31566(3) 0.0263(3) Uani 1 1 d D . .
N1 N 0.55172(18) 0.4002(3) 0.35712(9) 0.0199(7) Uani 1 1 d . A .
C6 C 0.4770(2) 0.4792(4) 0.40646(11) 0.0204(8) Uani 1 1 d . A .
C5 C 0.4142(2) 0.4728(4) 0.42594(11) 0.0229(9) Uani 1 1 d . . .
H5 H 0.4076 0.5301 0.4450 0.028 Uiso 1 1 calc R . .
C24 C 0.5046(2) 0.6860(4) 0.43716(11) 0.0223(9) Uani 1 1 d . A .
C30 C 0.6015(2) 0.5215(4) 0.42971(11) 0.0225(9) Uani 1 1 d . A .
C1 C 0.4888(2) 0.3933(4) 0.37853(11) 0.0214(8) Uani 1 1 d . . .
C2 C 0.4378(2) 0.2964(4) 0.37313(11) 0.0218(8) Uani 1 1 d . A .
C7 C 0.4553(2) 0.1883(4) 0.34784(11) 0.0219(9) Uani 1 1 d . . .
H7 H 0.4745 0.2269 0.3257 0.026 Uiso 1 1 calc R A .
C23 C 0.5336(2) 0.5792(4) 0.41437(11) 0.0216(9) Uani 1 1 d . . .
H23 H 0.5472 0.6171 0.3911 0.026 Uiso 1 1 calc R A .
C14 C 0.5138(2) 0.1037(4) 0.36262(12) 0.0275(10) Uani 1 1 d . A .
C3 C 0.3749(2) 0.2962(4) 0.39271(12) 0.0242(9) Uani 1 1 d . . .
H3 H 0.3404 0.2327 0.3882 0.029 Uiso 1 1 calc R A .
C4 C 0.3605(2) 0.3861(4) 0.41875(11) 0.0244(9) Uani 1 1 d . A .
C31 C 0.6675(2) 0.5775(4) 0.42349(12) 0.0269(9) Uani 1 1 d . . .
H31 H 0.6700 0.6505 0.4091 0.032 Uiso 1 1 calc R A .
C8 C 0.3883(2) 0.1150(4) 0.33745(11) 0.0244(9) Uani 1 1 d . A .
C9 C 0.3393(2) 0.1702(4) 0.31424(12) 0.0292(10) Uani 1 1 d . . .
H9 H 0.3503 0.2491 0.3038 0.035 Uiso 1 1 calc R A .
C35 C 0.5995(2) 0.4143(4) 0.45119(12) 0.0270(9) Uani 1 1 d . . .
H35 H 0.5550 0.3745 0.4559 0.032 Uiso 1 1 calc R A .
C25 C 0.4545(2) 0.7676(4) 0.42293(12) 0.0284(10) Uani 1 1 d . . .
H25 H 0.4402 0.7568 0.3990 0.034 Uiso 1 1 calc R A .
C13 C 0.3720(3) -0.0015(4) 0.35130(12) 0.0313(10) Uani 1 1 d . . .
H13 H 0.4050 -0.0418 0.3667 0.038 Uiso 1 1 calc R A .
C29 C 0.5251(2) 0.7042(4) 0.47223(12) 0.0281(10) Uani 1 1 d . . .
H29 H 0.5595 0.6499 0.4827 0.034 Uiso 1 1 calc R A .
C20 C 0.2900(2) 0.3861(4) 0.43852(12) 0.0291(10) Uani 1 1 d . . .
H20 H 0.2561 0.3304 0.4254 0.035 Uiso 1 1 calc R A .
C32 C 0.7295(2) 0.5288(5) 0.43797(12) 0.0309(10) Uani 1 1 d . A .
H32 H 0.7741 0.5687 0.4336 0.037 Uiso 1 1 calc R . .
C33 C 0.7270(3) 0.4220(5) 0.45885(13) 0.0345(11) Uani 1 1 d . . .
H33 H 0.7698 0.3877 0.4684 0.041 Uiso 1 1 calc R A .
C27 C 0.4453(3) 0.8812(4) 0.47733(13) 0.0328(11) Uani 1 1 d . . .
H27 H 0.4250 0.9471 0.4910 0.039 Uiso 1 1 calc R A .
C15 C 0.5280(2) 0.0953(4) 0.39886(13) 0.0301(10) Uani 1 1 d . . .
H15 H 0.5020 0.1462 0.4150 0.036 Uiso 1 1 calc R A .
C28 C 0.4956(3) 0.8013(4) 0.49206(12) 0.0340(11) Uani 1 1 d . A .
H28 H 0.5102 0.8130 0.5159 0.041 Uiso 1 1 calc R . .
C34 C 0.6620(3) 0.3653(5) 0.46577(13) 0.0332(11) Uani 1 1 d . A .
H34 H 0.6599 0.2930 0.4805 0.040 Uiso 1 1 calc R . .
C26 C 0.4249(3) 0.8637(4) 0.44239(13) 0.0322(10) Uani 1 1 d . A .
H26 H 0.3905 0.9179 0.4319 0.039 Uiso 1 1 calc R . .
C42 C 0.5869(3) 0.3484(4) 0.28190(12) 0.0315(10) Uani 1 1 d . A .
H42 H 0.5461 0.2890 0.2784 0.038 Uiso 1 1 calc R . .
C21 C 0.2574(2) 0.5175(5) 0.43982(14) 0.0365(11) Uani 1 1 d . A .
H21A H 0.2905 0.5749 0.4518 0.055 Uiso 1 1 calc R . .
H21B H 0.2121 0.5148 0.4529 0.055 Uiso 1 1 calc R . .
H21C H 0.2486 0.5473 0.4156 0.055 Uiso 1 1 calc R . .
C19 C 0.5530(3) 0.0287(5) 0.34025(16) 0.0466(14) Uani 1 1 d . . .
H19 H 0.5437 0.0316 0.3155 0.056 Uiso 1 1 calc R A .
C10 C 0.2750(3) 0.1119(5) 0.30610(14) 0.0406(12) Uani 1 1 d . A .
H10 H 0.2418 0.1511 0.2906 0.049 Uiso 1 1 calc R . .
C12 C 0.3075(3) -0.0608(5) 0.34293(14) 0.0429(13) Uani 1 1 d . A .
H12 H 0.2970 -0.1411 0.3526 0.051 Uiso 1 1 calc R . .
C16 C 0.5795(3) 0.0137(5) 0.41149(15) 0.0397(12) Uani 1 1 d . A .
H16 H 0.5876 0.0075 0.4363 0.048 Uiso 1 1 calc R . .
C11 C 0.2596(3) -0.0044(5) 0.32094(15) 0.0434(13) Uani 1 1 d . . .
H11 H 0.2155 -0.0446 0.3157 0.052 Uiso 1 1 calc R A .
C22 C 0.2991(3) 0.3325(5) 0.47572(13) 0.0374(12) Uani 1 1 d . A .
H22A H 0.3222 0.2501 0.4743 0.056 Uiso 1 1 calc R . .
H22B H 0.2521 0.3237 0.4869 0.056 Uiso 1 1 calc R . .
H22C H 0.3289 0.3894 0.4898 0.056 Uiso 1 1 calc R . .
C36 C 0.6159(3) 0.6093(5) 0.31702(14) 0.0465(15) Uani 1 1 d . A .
H36 H 0.5985 0.6615 0.3373 0.056 Uiso 1 1 calc R . .
C17 C 0.6190(3) -0.0581(5) 0.38876(17) 0.0454(14) Uani 1 1 d . . .
H17 H 0.6553 -0.1123 0.3976 0.054 Uiso 1 1 calc R A .
C18 C 0.6058(3) -0.0513(5) 0.35286(17) 0.0534(16) Uani 1 1 d . A .
H18 H 0.6328 -0.1011 0.3368 0.064 Uiso 1 1 calc R . .
C40 C 0.4328(4) 0.6301(6) 0.32477(15) 0.0324(16) Uani 0.804(11) 1 d PD A 1
H40A H 0.4597 0.7027 0.3160 0.049 Uiso 0.804(11) 1 calc PR A 1
H40B H 0.4411 0.6203 0.3502 0.049 Uiso 0.804(11) 1 calc PR A 1
H40C H 0.3816 0.6433 0.3205 0.049 Uiso 0.804(11) 1 calc PR A 1
C39 C 0.4576(3) 0.5111(5) 0.30530(13) 0.0297(15) Uani 0.804(11) 1 d PD A 1
H39 H 0.4281 0.4411 0.3152 0.036 Uiso 0.804(11) 1 calc PR A 1
C44 C 0.6034(4) 0.4014(6) 0.24533(15) 0.0605(19) Uani 1 1 d . . .
H44A H 0.6476 0.4506 0.2463 0.091 Uiso 1 1 calc R A .
H44B H 0.5639 0.4555 0.2377 0.091 Uiso 1 1 calc R . .
H44C H 0.6092 0.3322 0.2285 0.091 Uiso 1 1 calc R . .
C37 C 0.6933(4) 0.5764(7) 0.32598(17) 0.064(2) Uani 1 1 d . . .
H37A H 0.7147 0.5301 0.3062 0.096 Uiso 1 1 calc R A .
H37B H 0.6944 0.5242 0.3474 0.096 Uiso 1 1 calc R . .
H37C H 0.7204 0.6538 0.3301 0.096 Uiso 1 1 calc R . .
C43 C 0.6495(3) 0.2680(6) 0.29455(19) 0.0599(18) Uani 1 1 d . . .
H43A H 0.6610 0.2051 0.2765 0.090 Uiso 1 1 calc R A .
H43B H 0.6364 0.2255 0.3166 0.090 Uiso 1 1 calc R . .
H43C H 0.6913 0.3216 0.2987 0.090 Uiso 1 1 calc R . .
C38 C 0.6113(5) 0.6947(6) 0.28434(15) 0.071(2) Uani 1 1 d . . .
H38A H 0.6483 0.7598 0.2859 0.107 Uiso 1 1 calc R A .
H38B H 0.5641 0.7343 0.2834 0.107 Uiso 1 1 calc R . .
H38C H 0.6188 0.6446 0.2629 0.107 Uiso 1 1 calc R . .
C41 C 0.4373(4) 0.5195(6) 0.26593(14) 0.0417(19) Uani 0.804(11) 1 d PD A 1
H41A H 0.3861 0.5372 0.2638 0.063 Uiso 0.804(11) 1 calc PR A 1
H41B H 0.4482 0.4395 0.2543 0.063 Uiso 0.804(11) 1 calc PR A 1
H41C H 0.4647 0.5870 0.2547 0.063 Uiso 0.804(11) 1 calc PR A 1
C41A C 0.4196(11) 0.4798(19) 0.2904(6) 0.028(6) Uiso 0.196(11) 1 d PD A 2
H41D H 0.4048 0.4376 0.3123 0.042 Uiso 0.196(11) 1 calc PR A 2
H41E H 0.4362 0.4172 0.2733 0.042 Uiso 0.196(11) 1 calc PR A 2
H41F H 0.3788 0.5258 0.2805 0.042 Uiso 0.196(11) 1 calc PR A 2
C39A C 0.4805(7) 0.5722(15) 0.2986(5) 0.025(6) Uiso 0.196(11) 1 d PD A 2
H39A H 0.4958 0.6172 0.2766 0.030 Uiso 0.196(11) 1 calc PR A 2
C40A C 0.4549(14) 0.666(2) 0.3269(7) 0.026(7) Uiso 0.196(11) 1 d PD A 2
H40D H 0.4288 0.7348 0.3154 0.039 Uiso 0.196(11) 1 calc PR A 2
H40E H 0.4964 0.7004 0.3395 0.039 Uiso 0.196(11) 1 calc PR A 2
H40F H 0.4234 0.6233 0.3437 0.039 Uiso 0.196(11) 1 calc PR A 2
H1 H 0.700(3) 0.255(5) 0.3844(12) 0.033(13) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.868(3) . ?
Zn1 H1 1.50(5) . ?
Si1 N1 1.725(4) . ?
Si1 C39A 1.889(8) . ?
Si1 C36 1.890(5) . ?
Si1 C42 1.900(5) . ?
Si1 C39 1.913(5) . ?
N1 C1 1.430(5) . ?
C6 C5 1.387(6) . ?
C6 C1 1.413(6) . ?
C6 C23 1.532(5) . ?
C5 C4 1.391(6) . ?
C5 H5 0.9500 . ?
C24 C25 1.386(6) . ?
C24 C29 1.392(6) . ?
C24 C23 1.526(6) . ?
C30 C31 1.391(6) . ?
C30 C35 1.401(6) . ?
C30 C23 1.525(6) . ?
C1 C2 1.419(6) . ?
C2 C3 1.389(6) . ?
C2 C7 1.531(5) . ?
C7 C14 1.525(6) . ?
C7 C8 1.527(6) . ?
C7 H7 1.0000 . ?
C23 H23 1.0000 . ?
C14 C19 1.373(7) . ?
C14 C15 1.397(7) . ?
C3 C4 1.398(6) . ?
C3 H3 0.9500 . ?
C4 C20 1.515(6) . ?
C31 C32 1.384(6) . ?
C31 H31 0.9500 . ?
C8 C13 1.381(6) . ?
C8 C9 1.397(6) . ?
C9 C10 1.388(7) . ?
C9 H9 0.9500 . ?
C35 C34 1.393(6) . ?
C35 H35 0.9500 . ?
C25 C26 1.376(6) . ?
C25 H25 0.9500 . ?
C13 C12 1.398(7) . ?
C13 H13 0.9500 . ?
C29 C28 1.391(6) . ?
C29 H29 0.9500 . ?
C20 C22 1.526(7) . ?
C20 C21 1.527(7) . ?
C20 H20 1.0000 . ?
C32 C33 1.385(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(7) . ?
C33 H33 0.9500 . ?
C27 C28 1.385(7) . ?
C27 C26 1.386(7) . ?
C27 H27 0.9500 . ?
C15 C16 1.382(7) . ?
C15 H15 0.9500 . ?
C28 H28 0.9500 . ?
C34 H34 0.9500 . ?
C26 H26 0.9500 . ?
C42 C44 1.523(7) . ?
C42 C43 1.528(8) . ?
C42 H42 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19 C18 1.388(8) . ?
C19 H19 0.9500 . ?
C10 C11 1.389(8) . ?
C10 H10 0.9500 . ?
C12 C11 1.361(8) . ?
C12 H12 0.9500 . ?
C16 C17 1.366(8) . ?
C16 H16 0.9500 . ?
C11 H11 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C36 C37 1.527(10) . ?
C36 C38 1.535(8) . ?
C36 H36 1.0000 . ?
C17 C18 1.380(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C40 C39 1.537(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C39 C41 1.536(6) . ?
C39 H39 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41A C39A 1.537(8) . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C39A C40A 1.538(8) . ?
C39A H39A 1.0000 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 H1 166.9(18) . . ?
N1 Si1 C39A 122.1(6) . . ?
N1 Si1 C36 109.2(2) . . ?
C39A Si1 C36 89.2(6) . . ?
N1 Si1 C42 109.77(19) . . ?
C39A Si1 C42 113.4(6) . . ?
C36 Si1 C42 111.1(2) . . ?
N1 Si1 C39 104.8(2) . . ?
C39A Si1 C39 24.9(6) . . ?
C36 Si1 C39 112.9(3) . . ?
C42 Si1 C39 108.9(2) . . ?
C1 N1 Si1 124.1(3) . . ?
C1 N1 Zn1 114.4(3) . . ?
Si1 N1 Zn1 121.46(19) . . ?
C5 C6 C1 119.8(4) . . ?
C5 C6 C23 121.0(4) . . ?
C1 C6 C23 119.2(4) . . ?
C6 C5 C4 122.7(4) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C25 C24 C29 117.9(4) . . ?
C25 C24 C23 119.3(4) . . ?
C29 C24 C23 122.8(4) . . ?
C31 C30 C35 118.1(4) . . ?
C31 C30 C23 120.1(4) . . ?
C35 C30 C23 121.8(4) . . ?
C6 C1 C2 118.2(4) . . ?
C6 C1 N1 121.2(4) . . ?
C2 C1 N1 120.6(4) . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 C7 120.8(4) . . ?
C1 C2 C7 119.5(4) . . ?
C14 C7 C8 112.4(3) . . ?
C14 C7 C2 111.7(3) . . ?
C8 C7 C2 111.7(3) . . ?
C14 C7 H7 106.9 . . ?
C8 C7 H7 106.9 . . ?
C2 C7 H7 106.9 . . ?
C30 C23 C24 112.5(3) . . ?
C30 C23 C6 111.7(3) . . ?
C24 C23 C6 112.5(3) . . ?
C30 C23 H23 106.6 . . ?
C24 C23 H23 106.6 . . ?
C6 C23 H23 106.6 . . ?
C19 C14 C15 117.6(4) . . ?
C19 C14 C7 120.1(4) . . ?
C15 C14 C7 122.2(4) . . ?
C2 C3 C4 122.4(4) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C5 C4 C3 116.9(4) . . ?
C5 C4 C20 122.2(4) . . ?
C3 C4 C20 120.9(4) . . ?
C32 C31 C30 121.1(4) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C13 C8 C9 118.1(4) . . ?
C13 C8 C7 122.9(4) . . ?
C9 C8 C7 118.9(4) . . ?
C10 C9 C8 121.3(5) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C34 C35 C30 120.8(4) . . ?
C34 C35 H35 119.6 . . ?
C30 C35 H35 119.6 . . ?
C26 C25 C24 122.1(4) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C8 C13 C12 120.7(5) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C28 C29 C24 120.4(4) . . ?
C28 C29 H29 119.8 . . ?
C24 C29 H29 119.8 . . ?
C4 C20 C22 110.9(4) . . ?
C4 C20 C21 111.3(4) . . ?
C22 C20 C21 111.0(4) . . ?
C4 C20 H20 107.9 . . ?
C22 C20 H20 107.9 . . ?
C21 C20 H20 107.9 . . ?
C31 C32 C33 120.3(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C28 C27 C26 119.1(4) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C16 C15 C14 120.7(5) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C27 C28 C29 120.7(4) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C33 C34 C35 120.0(4) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C25 C26 C27 119.8(4) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C44 C42 C43 109.6(5) . . ?
C44 C42 Si1 115.1(4) . . ?
C43 C42 Si1 114.1(4) . . ?
C44 C42 H42 105.7 . . ?
C43 C42 H42 105.7 . . ?
Si1 C42 H42 105.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C19 C18 121.7(5) . . ?
C14 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C9 C10 C11 119.2(5) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C11 C12 C13 120.4(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C17 C16 C15 120.8(5) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C12 C11 C10 120.3(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C37 C36 C38 111.5(5) . . ?
C37 C36 Si1 113.4(4) . . ?
C38 C36 Si1 114.6(4) . . ?
C37 C36 H36 105.5 . . ?
C38 C36 H36 105.5 . . ?
Si1 C36 H36 105.5 . . ?
C16 C17 C18 119.4(5) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 119.8(5) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C41 C39 C40 109.9(4) . . ?
C41 C39 Si1 116.5(4) . . ?
C40 C39 Si1 112.7(4) . . ?
C41 C39 H39 105.6 . . ?
C40 C39 H39 105.6 . . ?
Si1 C39 H39 105.6 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39A C41A H41D 109.5 . . ?
C39A C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C39A C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C41A C39A C40A 109.0(7) . . ?
C41A C39A Si1 103.7(13) . . ?
C40A C39A Si1 112.0(15) . . ?
C41A C39A H39A 110.6 . . ?
C40A C39A H39A 110.6 . . ?
Si1 C39A H39A 110.6 . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.474
_refine_diff_density_min         -1.561
_refine_diff_density_rms         0.096
####################################################################### 
# 
# 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_compound5
_database_code_depnum_ccdc_archive 'CCDC 1488971'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H41 N Si Zn'
_chemical_formula_weight         605.18

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9787(14)
_cell_length_b                   11.6997(14)
_cell_length_c                   14.992(2)
_cell_angle_alpha                88.800(3)
_cell_angle_beta                 85.337(4)
_cell_angle_gamma                72.292(3)
_cell_volume                     1661.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2473
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      22.10

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             640
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_process_details   'Sortav (Blessing)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21733
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_sigmaI/netI    0.1080
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         25.50
_reflns_number_total             6161
_reflns_number_gt                3742
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
 The hydride ligand was refined isotropically with the Zn-H distance 
 constrained to 1.45 ang. using the DFIX command of Shlexl.
 The silyl methyl groups were found to be disordered over two sites.
 this disorder was successfully modelled with the major set refined 
 as anisotropic and the minor set refined as isotropic.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0680P)²+2.1178P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6161
_refine_ls_number_parameters     395
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1691
_refine_ls_wR_factor_gt          0.1462
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.74976(7) 0.39847(5) 0.31050(4) 0.0371(2) Uani 1 1 d D . .
Si1 Si 0.59672(14) 0.28615(12) 0.18580(9) 0.0303(4) Uani 1 1 d D . .
N1 N 0.7434(4) 0.2711(3) 0.2430(2) 0.0199(8) Uani 1 1 d . A .
C3 C 1.1015(5) 0.0552(4) 0.1873(3) 0.0206(10) Uani 1 1 d . . .
H3 H 1.1801 0.0473 0.1450 0.025 Uiso 1 1 calc R . .
C6 C 0.8717(4) 0.0795(4) 0.3103(3) 0.0178(10) Uani 1 1 d . A .
C2 C 0.9827(5) 0.1542(4) 0.1818(3) 0.0181(10) Uani 1 1 d . A .
C5 C 0.9944(5) -0.0182(4) 0.3135(3) 0.0202(10) Uani 1 1 d . . .
H5 H 0.9989 -0.0766 0.3590 0.024 Uiso 1 1 calc R . .
C23 C 0.7505(5) 0.0982(4) 0.3830(3) 0.0214(10) Uani 1 1 d . . .
H23 H 0.6616 0.1280 0.3518 0.026 Uiso 1 1 calc R . .
C8 C 1.0879(5) 0.2164(4) 0.0373(3) 0.0205(10) Uani 1 1 d . . .
C30 C 0.7457(5) -0.0171(4) 0.4288(3) 0.0233(11) Uani 1 1 d . . .
C24 C 0.7498(5) 0.1978(4) 0.4467(3) 0.0214(10) Uani 1 1 d . . .
C9 C 1.0610(5) 0.1446(4) -0.0270(3) 0.0227(11) Uani 1 1 d . . .
H9 H 0.9755 0.1242 -0.0203 0.027 Uiso 1 1 calc R . .
C35 C 0.7575(5) -0.0367(4) 0.5202(3) 0.0275(11) Uani 1 1 d . . .
H35 H 0.7702 0.0238 0.5569 0.033 Uiso 1 1 calc R . .
C7 C 0.9811(5) 0.2570(4) 0.1180(3) 0.0197(10) Uani 1 1 d . . .
H7 H 0.8855 0.2838 0.0945 0.024 Uiso 1 1 calc R . .
C1 C 0.8640(4) 0.1659(4) 0.2436(3) 0.0179(10) Uani 1 1 d . . .
C20 C 1.2395(5) -0.1422(4) 0.2542(3) 0.0271(11) Uani 1 1 d . . .
H20 H 1.2301 -0.1843 0.3120 0.032 Uiso 1 1 calc R . .
C14 C 0.9975(5) 0.3636(4) 0.1671(3) 0.0231(11) Uani 1 1 d . . .
C4 C 1.1095(5) -0.0316(4) 0.2516(3) 0.0195(10) Uani 1 1 d . . .
C25 C 0.8694(5) 0.2243(4) 0.4657(3) 0.0257(11) Uani 1 1 d . . .
H25 H 0.9578 0.1787 0.4376 0.031 Uiso 1 1 calc R . .
C28 C 0.6158(5) 0.3572(5) 0.5476(3) 0.0344(13) Uani 1 1 d . . .
H28 H 0.5275 0.4029 0.5757 0.041 Uiso 1 1 calc R . .
C15 C 1.0554(5) 0.3534(4) 0.2491(3) 0.0305(12) Uani 1 1 d . . .
H15 H 1.0880 0.2766 0.2759 0.037 Uiso 1 1 calc R . .
C29 C 0.6216(5) 0.2665(4) 0.4891(3) 0.0309(12) Uani 1 1 d . . .
H29 H 0.5370 0.2502 0.4774 0.037 Uiso 1 1 calc R . .
C10 C 1.1548(5) 0.1018(4) -0.1005(3) 0.0293(12) Uani 1 1 d . . .
H10 H 1.1342 0.0528 -0.1439 0.035 Uiso 1 1 calc R . .
C31 C 0.7275(5) -0.1087(4) 0.3785(3) 0.0333(12) Uani 1 1 d . . .
H31 H 0.7178 -0.0966 0.3162 0.040 Uiso 1 1 calc R . .
C27 C 0.7366(6) 0.3820(4) 0.5654(3) 0.0352(13) Uani 1 1 d . . .
H27 H 0.7320 0.4448 0.6058 0.042 Uiso 1 1 calc R . .
C26 C 0.8652(5) 0.3156(4) 0.5246(3) 0.0312(12) Uani 1 1 d . . .
H26 H 0.9495 0.3322 0.5366 0.037 Uiso 1 1 calc R . .
C21 C 1.3773(5) -0.1122(5) 0.2511(4) 0.0370(13) Uani 1 1 d . . .
H21A H 1.4557 -0.1862 0.2557 0.055 Uiso 1 1 calc R . .
H21B H 1.3746 -0.0588 0.3012 0.055 Uiso 1 1 calc R . .
H21C H 1.3906 -0.0720 0.1946 0.055 Uiso 1 1 calc R . .
C16 C 1.0665(6) 0.4518(5) 0.2924(4) 0.0422(14) Uani 1 1 d . . .
H16 H 1.1063 0.4421 0.3485 0.051 Uiso 1 1 calc R . .
C13 C 1.2115(5) 0.2470(5) 0.0258(3) 0.0376(13) Uani 1 1 d . . .
H13 H 1.2317 0.2971 0.0685 0.045 Uiso 1 1 calc R . .
C34 C 0.7507(5) -0.1445(5) 0.5578(4) 0.0405(14) Uani 1 1 d . . .
H34 H 0.7569 -0.1563 0.6204 0.049 Uiso 1 1 calc R . .
C22 C 1.2437(6) -0.2279(4) 0.1798(4) 0.0482(16) Uani 1 1 d . . .
H22A H 1.2532 -0.1893 0.1220 0.072 Uiso 1 1 calc R . .
H22B H 1.1563 -0.2500 0.1844 0.072 Uiso 1 1 calc R . .
H22C H 1.3244 -0.3002 0.1845 0.072 Uiso 1 1 calc R . .
C17 C 1.0211(6) 0.5639(5) 0.2557(4) 0.0454(15) Uani 1 1 d . . .
H17 H 1.0290 0.6319 0.2859 0.054 Uiso 1 1 calc R . .
C11 C 1.2789(5) 0.1314(5) -0.1098(3) 0.0390(14) Uani 1 1 d . . .
H11 H 1.3456 0.1010 -0.1591 0.047 Uiso 1 1 calc R . .
C19 C 0.9509(6) 0.4777(4) 0.1319(3) 0.0373(14) Uani 1 1 d . . .
H19 H 0.9086 0.4886 0.0766 0.045 Uiso 1 1 calc R . .
C33 C 0.7352(5) -0.2338(5) 0.5061(4) 0.0431(15) Uani 1 1 d . . .
H33 H 0.7330 -0.3077 0.5327 0.052 Uiso 1 1 calc R . .
C18 C 0.9644(7) 0.5759(5) 0.1750(4) 0.0469(16) Uani 1 1 d . . .
H18 H 0.9338 0.6529 0.1482 0.056 Uiso 1 1 calc R . .
C32 C 0.7227(6) -0.2170(5) 0.4155(4) 0.0417(14) Uani 1 1 d . . .
H32 H 0.7111 -0.2784 0.3792 0.050 Uiso 1 1 calc R . .
C12 C 1.3066(6) 0.2046(6) -0.0481(4) 0.0488(16) Uani 1 1 d . . .
H12 H 1.3911 0.2264 -0.0559 0.059 Uiso 1 1 calc R . .
C36 C 0.6407(7) 0.2385(7) 0.0676(4) 0.049(2) Uani 0.804(11) 1 d P A 1
H36A H 0.6532 0.3057 0.0314 0.073 Uiso 0.80 1 calc PR A 1
H36B H 0.5639 0.2131 0.0462 0.073 Uiso 0.80 1 calc PR A 1
H36C H 0.7282 0.1713 0.0626 0.073 Uiso 0.80 1 calc PR A 1
C37 C 0.4822(8) 0.1936(8) 0.2327(6) 0.053(3) Uani 0.804(11) 1 d P A 1
H37A H 0.5364 0.1083 0.2293 0.080 Uiso 0.80 1 calc PR A 1
H37B H 0.3996 0.2083 0.1980 0.080 Uiso 0.80 1 calc PR A 1
H37C H 0.4512 0.2162 0.2954 0.080 Uiso 0.80 1 calc PR A 1
C38 C 0.4910(9) 0.4453(7) 0.1948(7) 0.070(3) Uani 0.804(11) 1 d P A 1
H38A H 0.4629 0.4666 0.2579 0.105 Uiso 0.80 1 calc PR A 1
H38B H 0.4066 0.4588 0.1620 0.105 Uiso 0.80 1 calc PR A 1
H38C H 0.5474 0.4953 0.1693 0.105 Uiso 0.80 1 calc PR A 1
C38A C 0.444(2) 0.390(3) 0.253(2) 0.059(11) Uiso 0.196(11) 1 d PD A 2
H38D H 0.4324 0.3546 0.3118 0.089 Uiso 0.20 1 calc PR A 2
H38E H 0.3583 0.4028 0.2219 0.089 Uiso 0.20 1 calc PR A 2
H38F H 0.4621 0.4669 0.2607 0.089 Uiso 0.20 1 calc PR A 2
C37A C 0.543(5) 0.152(3) 0.163(4) 0.106(17) Uiso 0.196(11) 1 d PD A 2
H37D H 0.6098 0.1017 0.1177 0.159 Uiso 0.20 1 calc PR A 2
H37E H 0.4482 0.1768 0.1419 0.159 Uiso 0.20 1 calc PR A 2
H37F H 0.5424 0.1055 0.2186 0.159 Uiso 0.20 1 calc PR A 2
C36A C 0.592(5) 0.378(3) 0.0823(17) 0.097(16) Uiso 0.196(11) 1 d PD A 2
H36D H 0.6441 0.4351 0.0892 0.146 Uiso 0.20 1 calc PR A 2
H36E H 0.4934 0.4213 0.0722 0.146 Uiso 0.20 1 calc PR A 2
H36F H 0.6348 0.3249 0.0312 0.146 Uiso 0.20 1 calc PR A 2
H1 H 0.735(5) 0.509(2) 0.358(3) 0.038(14) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.838(3) . ?
Zn1 H1 1.459(8) . ?
Si1 N1 1.717(4) . ?
Si1 C38 1.842(7) . ?
Si1 C36 1.846(7) . ?
Si1 C37A 1.855(8) . ?
Si1 C36A 1.862(8) . ?
Si1 C38A 1.866(8) . ?
Si1 C37 1.887(7) . ?
N1 C1 1.437(5) . ?
C3 C4 1.376(6) . ?
C3 C2 1.389(6) . ?
C3 H3 0.9500 . ?
C6 C1 1.396(6) . ?
C6 C5 1.401(6) . ?
C6 C23 1.529(6) . ?
C2 C1 1.417(6) . ?
C2 C7 1.518(6) . ?
C5 C4 1.388(6) . ?
C5 H5 0.9500 . ?
C23 C30 1.512(6) . ?
C23 C24 1.520(6) . ?
C23 H23 1.0000 . ?
C8 C13 1.383(6) . ?
C8 C9 1.385(6) . ?
C8 C7 1.527(6) . ?
C30 C31 1.387(6) . ?
C30 C35 1.393(6) . ?
C24 C25 1.373(6) . ?
C24 C29 1.396(6) . ?
C9 C10 1.384(6) . ?
C9 H9 0.9500 . ?
C35 C34 1.389(7) . ?
C35 H35 0.9500 . ?
C7 C14 1.518(6) . ?
C7 H7 1.0000 . ?
C20 C22 1.505(7) . ?
C20 C21 1.516(7) . ?
C20 C4 1.531(6) . ?
C20 H20 1.0000 . ?
C14 C19 1.382(6) . ?
C14 C15 1.389(6) . ?
C25 C26 1.389(6) . ?
C25 H25 0.9500 . ?
C28 C27 1.371(7) . ?
C28 C29 1.376(7) . ?
C28 H28 0.9500 . ?
C15 C16 1.370(7) . ?
C15 H15 0.9500 . ?
C29 H29 0.9500 . ?
C10 C11 1.381(7) . ?
C10 H10 0.9500 . ?
C31 C32 1.386(7) . ?
C31 H31 0.9500 . ?
C27 C26 1.383(7) . ?
C27 H27 0.9500 . ?
C26 H26 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C16 C17 1.370(7) . ?
C16 H16 0.9500 . ?
C13 C12 1.393(7) . ?
C13 H13 0.9500 . ?
C34 C33 1.367(8) . ?
C34 H34 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C17 C18 1.364(7) . ?
C17 H17 0.9500 . ?
C11 C12 1.372(8) . ?
C11 H11 0.9500 . ?
C19 C18 1.377(7) . ?
C19 H19 0.9500 . ?
C33 C32 1.379(8) . ?
C33 H33 0.9500 . ?
C18 H18 0.9500 . ?
C32 H32 0.9500 . ?
C12 H12 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 H1 171.3(18) . . ?
N1 Si1 C38 106.4(3) . . ?
N1 Si1 C36 112.9(2) . . ?
C38 Si1 C36 111.1(4) . . ?
N1 Si1 C37A 119.6(15) . . ?
C38 Si1 C37A 130.2(16) . . ?
C36 Si1 C37A 68.7(17) . . ?
N1 Si1 C36A 113.5(14) . . ?
C38 Si1 C36A 63.3(14) . . ?
C36 Si1 C36A 50.0(14) . . ?
C37A Si1 C36A 110(2) . . ?
N1 Si1 C38A 106.7(11) . . ?
C38 Si1 C38A 38.5(11) . . ?
C36 Si1 C38A 136.8(11) . . ?
C37A Si1 C38A 106(2) . . ?
C36A Si1 C38A 98.8(18) . . ?
N1 Si1 C37 114.0(3) . . ?
C38 Si1 C37 107.8(4) . . ?
C36 Si1 C37 104.5(4) . . ?
C37A Si1 C37 37.2(16) . . ?
C36A Si1 C37 132.1(14) . . ?
C38A Si1 C37 73.1(12) . . ?
C1 N1 Si1 125.6(3) . . ?
C1 N1 Zn1 115.9(3) . . ?
Si1 N1 Zn1 118.51(19) . . ?
C4 C3 C2 122.4(4) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C1 C6 C5 119.7(4) . . ?
C1 C6 C23 119.2(4) . . ?
C5 C6 C23 120.9(4) . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 C7 122.0(4) . . ?
C1 C2 C7 118.5(4) . . ?
C4 C5 C6 121.5(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C30 C23 C24 114.3(4) . . ?
C30 C23 C6 113.0(3) . . ?
C24 C23 C6 110.5(3) . . ?
C30 C23 H23 106.1 . . ?
C24 C23 H23 106.1 . . ?
C6 C23 H23 106.1 . . ?
C13 C8 C9 118.3(4) . . ?
C13 C8 C7 122.9(4) . . ?
C9 C8 C7 118.8(4) . . ?
C31 C30 C35 117.4(4) . . ?
C31 C30 C23 119.3(4) . . ?
C35 C30 C23 123.4(4) . . ?
C25 C24 C29 117.5(4) . . ?
C25 C24 C23 123.5(4) . . ?
C29 C24 C23 119.0(4) . . ?
C10 C9 C8 122.0(4) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C34 C35 C30 120.2(5) . . ?
C34 C35 H35 119.9 . . ?
C30 C35 H35 119.9 . . ?
C14 C7 C2 111.0(4) . . ?
C14 C7 C8 113.3(4) . . ?
C2 C7 C8 111.8(3) . . ?
C14 C7 H7 106.8 . . ?
C2 C7 H7 106.8 . . ?
C8 C7 H7 106.8 . . ?
C6 C1 C2 118.9(4) . . ?
C6 C1 N1 120.5(4) . . ?
C2 C1 N1 120.3(4) . . ?
C22 C20 C21 110.3(4) . . ?
C22 C20 C4 110.5(4) . . ?
C21 C20 C4 113.5(4) . . ?
C22 C20 H20 107.4 . . ?
C21 C20 H20 107.4 . . ?
C4 C20 H20 107.4 . . ?
C19 C14 C15 116.6(4) . . ?
C19 C14 C7 120.4(4) . . ?
C15 C14 C7 122.9(4) . . ?
C3 C4 C5 118.2(4) . . ?
C3 C4 C20 121.4(4) . . ?
C5 C4 C20 120.4(4) . . ?
C24 C25 C26 122.1(4) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C27 C28 C29 120.4(5) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C16 C15 C14 121.4(5) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C28 C29 C24 121.1(5) . . ?
C28 C29 H29 119.5 . . ?
C24 C29 H29 119.5 . . ?
C11 C10 C9 118.8(5) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C32 C31 C30 122.6(5) . . ?
C32 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
C28 C27 C26 120.0(5) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C26 C25 119.0(5) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C16 C15 120.9(5) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C8 C13 C12 120.3(5) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C33 C34 C35 121.0(5) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C17 C16 118.6(5) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C12 C11 C10 120.4(5) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C18 C19 C14 121.6(5) . . ?
C18 C19 H19 119.2 . . ?
C14 C19 H19 119.2 . . ?
C34 C33 C32 120.2(5) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C17 C18 C19 120.7(5) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C33 C32 C31 118.6(5) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C11 C12 C13 120.3(5) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
Si1 C38A H38D 109.5 . . ?
Si1 C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
Si1 C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
Si1 C37A H37D 109.5 . . ?
Si1 C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
Si1 C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
Si1 C36A H36D 109.5 . . ?
Si1 C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
Si1 C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.082
