# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_nic5xpr

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H78 N4 Si4'
_chemical_formula_sum            'C72 H78 N4 Si4'
_chemical_formula_weight         1111.74

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.524(7)
_cell_length_b                   10.624(5)
_cell_length_c                   18.868(9)
_cell_angle_alpha                78.442(13)
_cell_angle_beta                 87.750(12)
_cell_angle_gamma                65.942(10)
_cell_volume                     1885.1(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5084
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      25.73

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             594
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79981
_exptl_absorpt_correction_T_max  0.99999
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(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 Smart CCD 1k'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  10
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17013
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         24.99
_reflns_number_total             6430
_reflns_number_gt                5026
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Smart
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1165P)²+0.7993P] 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         6430
_refine_ls_number_parameters     497
_refine_ls_number_restraints     324
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.2209
_refine_ls_wR_factor_gt          0.2033
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.147
_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

N2 N 0.1966(2) 0.9016(2) 0.55641(11) 0.0498(5) Uani 1 1 d . . .
N1 N 0.0934(2) 0.9524(2) 0.39913(12) 0.0509(5) Uani 1 1 d . . .
C5 C 0.3461(3) 0.8242(3) 0.45019(13) 0.0498(6) Uani 1 1 d . . .
C4 C 0.2378(2) 0.8777(3) 0.39242(13) 0.0508(6) Uani 1 1 d . . .
C14 C 0.7820(3) 0.6256(3) 0.38355(15) 0.0571(6) Uani 1 1 d . A .
C11 C 0.4974(3) 0.7541(3) 0.42789(13) 0.0505(6) Uani 1 1 d . . .
C9 C 0.2273(3) 0.8768(3) 0.63295(13) 0.0493(6) Uani 1 1 d . . .
C8 C 0.3784(3) 0.7895(3) 0.65194(14) 0.0567(6) Uani 1 1 d . . .
H8 H 0.4228 0.7592 0.6977 0.068 Uiso 1 1 calc R . .
C17 C 0.1793(3) 0.8897(3) 0.76873(13) 0.0571(6) Uani 1 1 d . . .
C6 C 0.3252(3) 0.8328(3) 0.52669(13) 0.0505(6) Uani 1 1 d . . .
C7 C 0.4388(3) 0.7634(3) 0.58655(14) 0.0559(6) Uani 1 1 d . . .
H7 H 0.5328 0.7121 0.5805 0.067 Uiso 1 1 calc R . .
C12 C 0.5476(3) 0.6168(3) 0.41050(17) 0.0624(7) Uani 1 1 d . . .
H12 H 0.4897 0.5694 0.4134 0.075 Uiso 1 1 calc R . .
C10 C 0.1275(3) 0.9274(3) 0.68668(13) 0.0516(6) Uani 1 1 d . . .
C2 C 0.1238(3) 0.9357(3) 0.27702(14) 0.0627(7) Uani 1 1 d . . .
H2 H 0.1061 0.9437 0.2281 0.075 Uiso 1 1 calc R . .
C1 C 0.0203(3) 0.9914(3) 0.32971(13) 0.0516(6) Uani 1 1 d . . .
C3 C 0.2547(3) 0.8680(3) 0.31428(15) 0.0610(7) Uani 1 1 d . . .
H3 H 0.3390 0.8239 0.2936 0.073 Uiso 1 1 calc R . .
C15 C 0.7309(3) 0.7627(3) 0.40205(17) 0.0648(7) Uani 1 1 d . . .
H15 H 0.7890 0.8098 0.3997 0.078 Uiso 1 1 calc R . .
C16 C 0.5915(3) 0.8261(3) 0.42393(16) 0.0629(7) Uani 1 1 d . . .
H16 H 0.5597 0.9143 0.4359 0.075 Uiso 1 1 calc R . .
C13 C 0.6867(3) 0.5539(3) 0.38883(17) 0.0649(7) Uani 1 1 d . . .
H13 H 0.7186 0.4650 0.3776 0.078 Uiso 1 1 calc R . .
C18 C 0.2702(3) 0.9467(4) 0.79378(16) 0.0738(8) Uani 1 1 d . . .
H18 H 0.3033 1.0023 0.7606 0.089 Uiso 1 1 calc R . .
C22 C 0.1331(4) 0.7989(4) 0.82224(16) 0.0759(9) Uani 1 1 d . . .
H22 H 0.0767 0.7598 0.8073 0.091 Uiso 1 1 calc R . .
C20 C 0.2623(4) 0.8279(4) 0.92511(16) 0.0819(10) Uani 1 1 d . B .
C19 C 0.3098(4) 0.9171(5) 0.87073(18) 0.0872(11) Uani 1 1 d . . .
H19 H 0.3665 0.9558 0.8856 0.105 Uiso 1 1 calc R . .
C21 C 0.1742(4) 0.7692(4) 0.89855(17) 0.0876(10) Uani 1 1 d . . .
H21 H 0.1434 0.7110 0.9314 0.105 Uiso 1 1 calc R . .
Si1 Si 0.97042(8) 0.54427(9) 0.35217(5) 0.0654(3) Uani 1 1 d D . .
C23 C 1.1027(15) 0.5727(15) 0.4109(7) 0.078(3) Uani 0.680(9) 1 d PDU A 1
H23A H 1.1905 0.5479 0.3882 0.116 Uiso 0.680(9) 1 calc PR A 1
H23B H 1.1155 0.5144 0.4583 0.116 Uiso 0.680(9) 1 calc PR A 1
H23C H 1.0669 0.6697 0.4149 0.116 Uiso 0.680(9) 1 calc PR A 1
C24 C 1.0204(12) 0.3431(9) 0.3595(11) 0.092(2) Uani 0.680(9) 1 d PDU A 1
H24A H 0.9871 0.3065 0.4042 0.110 Uiso 0.680(9) 1 calc PR A 1
H24B H 0.9752 0.3300 0.3195 0.110 Uiso 0.680(9) 1 calc PR A 1
C25 C 1.1811(7) 0.2594(7) 0.3582(5) 0.0950(18) Uani 0.680(9) 1 d PDU A 1
H25 H 1.2349 0.2298 0.4011 0.114 Uiso 0.680(9) 1 calc PR A 1
C26 C 1.2434(9) 0.2289(11) 0.2970(5) 0.117(3) Uani 0.680(9) 1 d PDU A 1
H26A H 1.1907 0.2579 0.2537 0.140 Uiso 0.680(9) 1 calc PR A 1
H26B H 1.3394 0.1788 0.2977 0.140 Uiso 0.680(9) 1 calc PR A 1
C27 C 0.981(2) 0.638(2) 0.2508(5) 0.0880(19) Uani 0.680(9) 1 d PDU A 1
H27A H 0.9539 0.7370 0.2490 0.106 Uiso 0.680(9) 1 calc PR A 1
H27B H 1.0772 0.5986 0.2370 0.106 Uiso 0.680(9) 1 calc PR A 1
C28 C 0.8876(12) 0.6206(13) 0.1944(6) 0.109(2) Uani 0.680(9) 1 d PDU A 1
H28 H 0.7924 0.6653 0.1999 0.130 Uiso 0.680(9) 1 calc PR A 1
C29 C 0.9213(14) 0.5540(15) 0.1409(7) 0.142(4) Uani 0.680(9) 1 d PDU A 1
H29A H 1.0146 0.5065 0.1318 0.170 Uiso 0.680(9) 1 calc PR A 1
H29B H 0.8521 0.5539 0.1118 0.170 Uiso 0.680(9) 1 calc PR A 1
C23' C 1.093(4) 0.577(4) 0.4084(18) 0.114(9) Uani 0.320(9) 1 d PDU A 2
H23D H 1.1197 0.6470 0.3803 0.171 Uiso 0.320(9) 1 calc PR A 2
H23E H 1.1739 0.4910 0.4232 0.171 Uiso 0.320(9) 1 calc PR A 2
H23F H 1.0470 0.6090 0.4504 0.171 Uiso 0.320(9) 1 calc PR A 2
C24' C 1.015(3) 0.3467(19) 0.358(2) 0.092(4) Uani 0.320(9) 1 d PDU A 2
H24C H 1.0348 0.2971 0.4077 0.111 Uiso 0.320(9) 1 calc PR A 2
H24D H 0.9353 0.3365 0.3394 0.111 Uiso 0.320(9) 1 calc PR A 2
C25' C 1.1451(12) 0.2803(14) 0.3116(10) 0.091(3) Uani 0.320(9) 1 d PDU A 2
H25' H 1.1357 0.3015 0.2613 0.109 Uiso 0.320(9) 1 calc PR A 2
C26' C 1.2652(14) 0.1962(17) 0.3437(12) 0.106(4) Uani 0.320(9) 1 d PDU A 2
H26C H 1.2748 0.1749 0.3940 0.127 Uiso 0.320(9) 1 calc PR A 2
H26D H 1.3416 0.1573 0.3164 0.127 Uiso 0.320(9) 1 calc PR A 2
C27' C 0.965(5) 0.636(5) 0.2533(11) 0.101(4) Uani 0.320(9) 1 d PDU A 2
H27C H 0.9591 0.7296 0.2533 0.121 Uiso 0.320(9) 1 calc PR A 2
H27D H 1.0539 0.5854 0.2337 0.121 Uiso 0.320(9) 1 calc PR A 2
C28' C 0.848(3) 0.652(3) 0.1995(14) 0.107(3) Uani 0.320(9) 1 d PDU A 2
H28' H 0.7581 0.7107 0.2086 0.128 Uiso 0.320(9) 1 calc PR A 2
C29' C 0.860(3) 0.594(3) 0.1435(16) 0.138(6) Uani 0.320(9) 1 d PDU A 2
H29C H 0.9477 0.5344 0.1315 0.166 Uiso 0.320(9) 1 calc PR A 2
H29D H 0.7815 0.6125 0.1156 0.166 Uiso 0.320(9) 1 calc PR A 2
Si2 Si 0.30110(14) 0.79780(18) 1.03027(5) 0.1185(5) Uani 1 1 d D . .
C30 C 0.1268(9) 0.8282(13) 1.0791(4) 0.125(3) Uani 0.512(6) 1 d PDU B 1
H30A H 0.1427 0.8185 1.1300 0.188 Uiso 0.512(6) 1 calc PR B 1
H30B H 0.0936 0.7599 1.0714 0.188 Uiso 0.512(6) 1 calc PR B 1
H30C H 0.0586 0.9211 1.0597 0.188 Uiso 0.512(6) 1 calc PR B 1
C31 C 0.415(2) 0.6000(15) 1.0718(6) 0.223(7) Uani 0.512(6) 1 d PDU B 1
H31A H 0.3968 0.5436 1.0424 0.268 Uiso 0.512(6) 1 calc PR B 1
H31B H 0.5121 0.5851 1.0664 0.268 Uiso 0.512(6) 1 calc PR B 1
C32 C 0.399(2) 0.541(2) 1.1522(6) 0.246(7) Uani 0.512(6) 1 d PDU B 1
H32 H 0.3425 0.4918 1.1534 0.295 Uiso 0.512(6) 1 calc PR B 1
C33 C 0.432(2) 0.535(2) 1.2129(6) 0.254(9) Uani 0.512(6) 1 d PDU B 1
H33A H 0.4888 0.5785 1.2217 0.305 Uiso 0.512(6) 1 calc PR B 1
H33B H 0.4010 0.4867 1.2514 0.305 Uiso 0.512(6) 1 calc PR B 1
C34 C 0.3786(13) 0.9240(15) 1.0539(7) 0.162(4) Uani 0.512(6) 1 d PDU B 1
H34A H 0.4134 0.8907 1.1040 0.194 Uiso 0.512(6) 1 calc PR B 1
H34B H 0.4578 0.9161 1.0242 0.194 Uiso 0.512(6) 1 calc PR B 1
C35 C 0.2797(17) 1.0818(18) 1.0438(9) 0.190(4) Uani 0.512(6) 1 d PDU B 1
H35 H 0.2266 1.1330 1.0013 0.228 Uiso 0.512(6) 1 calc PR B 1
C36 C 0.277(2) 1.137(2) 1.1002(11) 0.213(7) Uani 0.512(6) 1 d PDU B 1
H36A H 0.3318 1.0825 1.1417 0.256 Uiso 0.512(6) 1 calc PR B 1
H36B H 0.2203 1.2319 1.0987 0.256 Uiso 0.512(6) 1 calc PR B 1
C30' C 0.275(2) 0.6219(18) 1.0793(7) 0.243(9) Uani 0.488(6) 1 d PDU B 2
H30D H 0.3506 0.5404 1.0685 0.365 Uiso 0.488(6) 1 calc PR B 2
H30E H 0.1886 0.6262 1.0619 0.365 Uiso 0.488(6) 1 calc PR B 2
H30F H 0.2737 0.6161 1.1308 0.365 Uiso 0.488(6) 1 calc PR B 2
C31' C 0.4999(11) 0.738(2) 1.0494(6) 0.216(7) Uani 0.488(6) 1 d PDU B 2
H31C H 0.5554 0.6636 1.0243 0.259 Uiso 0.488(6) 1 calc PR B 2
H31D H 0.5277 0.8158 1.0365 0.259 Uiso 0.488(6) 1 calc PR B 2
C32' C 0.5095(18) 0.682(2) 1.1350(7) 0.258(7) Uani 0.488(6) 1 d PDU B 2
H32' H 0.4952 0.7553 1.1586 0.310 Uiso 0.488(6) 1 calc PR B 2
C33' C 0.531(3) 0.569(2) 1.1818(11) 0.298(9) Uani 0.488(6) 1 d PDU B 2
H33C H 0.5468 0.4858 1.1664 0.357 Uiso 0.488(6) 1 calc PR B 2
H33D H 0.5299 0.5696 1.2310 0.357 Uiso 0.488(6) 1 calc PR B 2
C34' C 0.1930(12) 0.9474(15) 1.0662(6) 0.165(4) Uani 0.488(6) 1 d PDU B 2
H34C H 0.0972 0.9600 1.0600 0.198 Uiso 0.488(6) 1 calc PR B 2
H34D H 0.2147 0.9250 1.1180 0.198 Uiso 0.488(6) 1 calc PR B 2
C35' C 0.2000(18) 1.088(2) 1.0361(9) 0.187(5) Uani 0.488(6) 1 d PDU B 2
H35' H 0.1980 1.1155 0.9861 0.224 Uiso 0.488(6) 1 calc PR B 2
C36' C 0.208(2) 1.172(2) 1.0751(12) 0.199(5) Uani 0.488(6) 1 d PDU B 2
H36C H 0.2107 1.1483 1.1254 0.239 Uiso 0.488(6) 1 calc PR B 2
H36D H 0.2124 1.2570 1.0527 0.239 Uiso 0.488(6) 1 calc PR B 2
H1 H 0.054(3) 0.971(3) 0.4374(19) 0.072(9) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 C6 1.407(3) . ?
N2 C9 1.440(3) . ?
N1 C4 1.413(3) . ?
N1 C1 1.442(3) . ?
N1 H1 0.84(3) . ?
C5 C4 1.460(4) . ?
C5 C6 1.467(4) . ?
C5 C11 1.540(3) . ?
C4 C3 1.497(4) . ?
C14 C15 1.443(4) . ?
C14 C13 1.477(4) . ?
C14 Si1 1.935(3) . ?
C11 C12 1.437(4) . ?
C11 C16 1.470(4) . ?
C9 C10 1.447(3) . ?
C9 C8 1.492(4) . ?
C8 C7 1.391(4) . ?
C8 H8 0.9300 . ?
C17 C18 1.459(4) . ?
C17 C22 1.463(4) . ?
C17 C10 1.579(3) . ?
C6 C7 1.517(4) . ?
C7 H7 0.9300 . ?
C12 C13 1.421(4) . ?
C12 H12 0.9300 . ?
C10 C1 1.448(4) 2_576 ?
C2 C3 1.406(4) . ?
C2 C1 1.466(4) . ?
C2 H2 0.9300 . ?
C1 C10 1.448(4) 2_576 ?
C3 H3 0.9300 . ?
C15 C16 1.426(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C13 H13 0.9300 . ?
C18 C19 1.462(4) . ?
C18 H18 0.9300 . ?
C22 C21 1.454(4) . ?
C22 H22 0.9300 . ?
C20 C21 1.461(5) . ?
C20 C19 1.468(5) . ?
C20 Si2 1.977(3) . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
Si1 C23' 1.87(3) . ?
Si1 C27' 1.916(18) . ?
Si1 C24' 1.937(17) . ?
Si1 C23 1.964(8) . ?
Si1 C24 1.958(8) . ?
Si1 C27 1.992(9) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.559(11) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.337(10) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9300 . ?
C26 H26B 0.9300 . ?
C27 C28 1.561(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.304(8) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9300 . ?
C29 H29B 0.9300 . ?
C23' H23D 0.9600 . ?
C23' H23E 0.9600 . ?
C23' H23F 0.9600 . ?
C24' C25' 1.580(16) . ?
C24' H24C 0.9700 . ?
C24' H24D 0.9700 . ?
C25' C26' 1.298(15) . ?
C25' H25' 0.9300 . ?
C26' H26C 0.9300 . ?
C26' H26D 0.9300 . ?
C27' C28' 1.559(15) . ?
C27' H27C 0.9700 . ?
C27' H27D 0.9700 . ?
C28' C29' 1.303(15) . ?
C28' H28' 0.9300 . ?
C29' H29C 0.9300 . ?
C29' H29D 0.9300 . ?
Si2 C34' 1.783(10) . ?
Si2 C31' 1.948(10) . ?
Si2 C34 1.954(10) . ?
Si2 C30 1.954(8) . ?
Si2 C31 1.957(12) . ?
Si2 C30' 2.032(14) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.554(14) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.193(14) . ?
C32 H32 0.9300 . ?
C33 H33A 0.9300 . ?
C33 H33B 0.9300 . ?
C34 C35 1.548(14) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.311(12) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9300 . ?
C36 H36B 0.9300 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
C31' C32' 1.597(12) . ?
C31' H31C 0.9700 . ?
C31' H31D 0.9700 . ?
C32' C33' 1.284(13) . ?
C32' H32' 0.9300 . ?
C33' H33C 0.9300 . ?
C33' H33D 0.9300 . ?
C34' C35' 1.516(15) . ?
C34' H34C 0.9700 . ?
C34' H34D 0.9700 . ?
C35' C36' 1.301(12) . ?
C35' H35' 0.9300 . ?
C36' H36C 0.9300 . ?
C36' H36D 0.9300 . ?

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
C6 N2 C9 105.27(19) . . ?
C4 N1 C1 110.2(2) . . ?
C4 N1 H1 126(2) . . ?
C1 N1 H1 124(2) . . ?
C4 C5 C6 126.5(2) . . ?
C4 C5 C11 116.4(2) . . ?
C6 C5 C11 117.1(2) . . ?
N1 C4 C5 126.4(2) . . ?
N1 C4 C3 105.5(2) . . ?
C5 C4 C3 128.0(2) . . ?
C15 C14 C13 118.1(2) . . ?
C15 C14 Si1 119.1(2) . . ?
C13 C14 Si1 122.8(2) . . ?
C12 C11 C16 119.4(2) . . ?
C12 C11 C5 119.8(2) . . ?
C16 C11 C5 120.8(2) . . ?
N2 C9 C10 125.9(2) . . ?
N2 C9 C8 111.6(2) . . ?
C10 C9 C8 122.5(2) . . ?
C7 C8 C9 105.3(2) . . ?
C7 C8 H8 127.4 . . ?
C9 C8 H8 127.4 . . ?
C18 C17 C22 118.2(2) . . ?
C18 C17 C10 121.6(2) . . ?
C22 C17 C10 120.1(2) . . ?
N2 C6 C5 125.5(2) . . ?
N2 C6 C7 109.5(2) . . ?
C5 C6 C7 125.0(2) . . ?
C8 C7 C6 108.4(2) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
C13 C12 C11 119.4(2) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C9 C10 C1 123.8(2) . 2_576 ?
C9 C10 C17 119.2(2) . . ?
C1 C10 C17 116.9(2) 2_576 . ?
C3 C2 C1 107.3(2) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
N1 C1 C10 127.2(2) . 2_576 ?
N1 C1 C2 107.5(2) . . ?
C10 C1 C2 125.3(2) 2_576 . ?
C2 C3 C4 109.5(2) . . ?
C2 C3 H3 125.2 . . ?
C4 C3 H3 125.2 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 121.0(2) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C12 C13 C14 122.0(2) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C21 C22 C17 120.7(3) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
C21 C20 C19 116.7(3) . . ?
C21 C20 Si2 120.2(3) . . ?
C19 C20 Si2 122.9(3) . . ?
C18 C19 C20 121.8(3) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C22 C21 C20 122.0(3) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C23' Si1 C27' 110.0(13) . . ?
C23' Si1 C24' 113.8(14) . . ?
C27' Si1 C24' 109.9(13) . . ?
C23' Si1 C14 110.6(13) . . ?
C27' Si1 C14 106.0(15) . . ?
C24' Si1 C14 106.2(6) . . ?
C23' Si1 C23 1.7(17) . . ?
C27' Si1 C23 110.3(11) . . ?
C24' Si1 C23 112.2(14) . . ?
C14 Si1 C23 112.0(5) . . ?
C23' Si1 C24 112.0(15) . . ?
C27' Si1 C24 110.7(17) . . ?
C24' Si1 C24 1.8(18) . . ?
C14 Si1 C24 107.2(3) . . ?
C23 Si1 C24 110.4(6) . . ?
C23' Si1 C27 105.8(13) . . ?
C27' Si1 C27 4.7(16) . . ?
C24' Si1 C27 110.3(15) . . ?
C14 Si1 C27 110.1(6) . . ?
C23 Si1 C27 106.1(5) . . ?
C24 Si1 C27 111.1(6) . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
C25 C24 Si1 111.5(6) . . ?
C25 C24 H24A 109.3 . . ?
Si1 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
Si1 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C24 121.7(12) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 H26A 120.0 . . ?
C25 C26 H26B 120.0 . . ?
H26A C26 H26B 120.0 . . ?
C28 C27 Si1 114.0(8) . . ?
C28 C27 H27A 108.7 . . ?
Si1 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
Si1 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C29 C28 C27 130.5(10) . . ?
C29 C28 H28 114.7 . . ?
C27 C28 H28 114.7 . . ?
C28 C29 H29A 120.0 . . ?
C28 C29 H29B 120.0 . . ?
H29A C29 H29B 120.0 . . ?
Si1 C23' H23D 109.5 . . ?
Si1 C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
Si1 C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C25' C24' Si1 110.4(12) . . ?
C25' C24' H24C 109.6 . . ?
Si1 C24' H24C 109.6 . . ?
C25' C24' H24D 109.6 . . ?
Si1 C24' H24D 109.6 . . ?
H24C C24' H24D 108.1 . . ?
C26' C25' C24' 120(2) . . ?
C26' C25' H25' 119.9 . . ?
C24' C25' H25' 119.9 . . ?
C25' C26' H26C 120.0 . . ?
C25' C26' H26D 120.0 . . ?
H26C C26' H26D 120.0 . . ?
C28' C27' Si1 119.3(19) . . ?
C28' C27' H27C 107.5 . . ?
Si1 C27' H27C 107.5 . . ?
C28' C27' H27D 107.5 . . ?
Si1 C27' H27D 107.5 . . ?
H27C C27' H27D 107.0 . . ?
C29' C28' C27' 128(2) . . ?
C29' C28' H28' 115.8 . . ?
C27' C28' H28' 115.8 . . ?
C28' C29' H29C 120.0 . . ?
C28' C29' H29D 120.0 . . ?
H29C C29' H29D 120.0 . . ?
C34' Si2 C31' 114.3(7) . . ?
C34' Si2 C34 60.1(6) . . ?
C31' Si2 C34 57.7(7) . . ?
C34' Si2 C30 52.2(6) . . ?
C31' Si2 C30 142.1(4) . . ?
C34 Si2 C30 109.5(5) . . ?
C34' Si2 C31 134.9(6) . . ?
C31' Si2 C31 60.8(7) . . ?
C34 Si2 C31 112.5(7) . . ?
C30 Si2 C31 101.8(7) . . ?
C34' Si2 C20 111.6(4) . . ?
C31' Si2 C20 109.6(3) . . ?
C34 Si2 C20 112.5(4) . . ?
C30 Si2 C20 108.2(3) . . ?
C31 Si2 C20 111.7(4) . . ?
C34' Si2 C30' 111.9(7) . . ?
C31' Si2 C30' 101.0(7) . . ?
C34 Si2 C30' 138.7(6) . . ?
C30 Si2 C30' 63.8(6) . . ?
C31 Si2 C30' 41.1(7) . . ?
C20 Si2 C30' 108.0(5) . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
C32 C31 Si2 119.0(10) . . ?
C32 C31 H31A 107.6 . . ?
Si2 C31 H31A 107.6 . . ?
C32 C31 H31B 107.6 . . ?
Si2 C31 H31B 107.6 . . ?
H31A C31 H31B 107.0 . . ?
C33 C32 C31 143(2) . . ?
C33 C32 H32 108.5 . . ?
C31 C32 H32 108.5 . . ?
C32 C33 H33A 120.0 . . ?
C32 C33 H33B 120.0 . . ?
H33A C33 H33B 120.0 . . ?
C35 C34 Si2 117.1(9) . . ?
C35 C34 H34A 108.0 . . ?
Si2 C34 H34A 108.0 . . ?
C35 C34 H34B 108.0 . . ?
Si2 C34 H34B 108.0 . . ?
H34A C34 H34B 107.3 . . ?
C36 C35 C34 114.5(15) . . ?
C36 C35 H35 122.8 . . ?
C34 C35 H35 122.8 . . ?
C35 C36 H36A 120.0 . . ?
C35 C36 H36B 120.0 . . ?
H36A C36 H36B 120.0 . . ?
Si2 C30' H30D 109.5 . . ?
Si2 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
Si2 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C32' C31' Si2 99.7(9) . . ?
C32' C31' H31C 111.8 . . ?
Si2 C31' H31C 111.8 . . ?
C32' C31' H31D 111.8 . . ?
Si2 C31' H31D 111.8 . . ?
H31C C31' H31D 109.5 . . ?
C33' C32' C31' 140(2) . . ?
C33' C32' H32' 109.8 . . ?
C31' C32' H32' 109.8 . . ?
C32' C33' H33C 120.0 . . ?
C32' C33' H33D 120.0 . . ?
H33C C33' H33D 120.0 . . ?
C35' C34' Si2 118.9(10) . . ?
C35' C34' H34C 107.6 . . ?
Si2 C34' H34C 107.6 . . ?
C35' C34' H34D 107.6 . . ?
Si2 C34' H34D 107.6 . . ?
H34C C34' H34D 107.0 . . ?
C36' C35' C34' 124.9(17) . . ?
C36' C35' H35' 117.5 . . ?
C34' C35' H35' 117.5 . . ?
C35' C36' H36C 120.0 . . ?
C35' C36' H36D 120.0 . . ?
H36C C36' H36D 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 C4 C5 178.1(2) . . . . ?
C1 N1 C4 C3 -0.9(3) . . . . ?
C6 C5 C4 N1 2.8(4) . . . . ?
C11 C5 C4 N1 -176.2(2) . . . . ?
C6 C5 C4 C3 -178.4(3) . . . . ?
C11 C5 C4 C3 2.6(4) . . . . ?
C4 C5 C11 C12 -73.4(3) . . . . ?
C6 C5 C11 C12 107.5(3) . . . . ?
C4 C5 C11 C16 106.4(3) . . . . ?
C6 C5 C11 C16 -72.7(3) . . . . ?
C6 N2 C9 C10 179.9(2) . . . . ?
C6 N2 C9 C8 -0.4(3) . . . . ?
N2 C9 C8 C7 0.7(3) . . . . ?
C10 C9 C8 C7 -179.6(2) . . . . ?
C9 N2 C6 C5 177.7(2) . . . . ?
C9 N2 C6 C7 0.0(3) . . . . ?
C4 C5 C6 N2 -3.8(4) . . . . ?
C11 C5 C6 N2 175.1(2) . . . . ?
C4 C5 C6 C7 173.6(2) . . . . ?
C11 C5 C6 C7 -7.5(4) . . . . ?
C9 C8 C7 C6 -0.7(3) . . . . ?
N2 C6 C7 C8 0.5(3) . . . . ?
C5 C6 C7 C8 -177.3(2) . . . . ?
C16 C11 C12 C13 -0.9(4) . . . . ?
C5 C11 C12 C13 179.0(3) . . . . ?
N2 C9 C10 C1 1.6(4) . . . 2_576 ?
C8 C9 C10 C1 -178.1(2) . . . 2_576 ?
N2 C9 C10 C17 179.8(2) . . . . ?
C8 C9 C10 C17 0.1(4) . . . . ?
C18 C17 C10 C9 67.6(4) . . . . ?
C22 C17 C10 C9 -114.2(3) . . . . ?
C18 C17 C10 C1 -114.1(3) . . . 2_576 ?
C22 C17 C10 C1 64.1(4) . . . 2_576 ?
C4 N1 C1 C10 -177.8(2) . . . 2_576 ?
C4 N1 C1 C2 1.2(3) . . . . ?
C3 C2 C1 N1 -1.1(3) . . . . ?
C3 C2 C1 C10 178.0(3) . . . 2_576 ?
C1 C2 C3 C4 0.5(3) . . . . ?
N1 C4 C3 C2 0.2(3) . . . . ?
C5 C4 C3 C2 -178.8(3) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
Si1 C14 C15 C16 178.7(2) . . . . ?
C14 C15 C16 C11 -0.2(5) . . . . ?
C12 C11 C16 C15 1.0(4) . . . . ?
C5 C11 C16 C15 -178.9(3) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C15 C14 C13 C12 0.8(4) . . . . ?
Si1 C14 C13 C12 -178.6(2) . . . . ?
C22 C17 C18 C19 -2.0(5) . . . . ?
C10 C17 C18 C19 176.2(3) . . . . ?
C18 C17 C22 C21 1.4(5) . . . . ?
C10 C17 C22 C21 -176.8(3) . . . . ?
C17 C18 C19 C20 1.1(5) . . . . ?
C21 C20 C19 C18 0.4(5) . . . . ?
Si2 C20 C19 C18 -175.0(3) . . . . ?
C17 C22 C21 C20 0.1(6) . . . . ?
C19 C20 C21 C22 -1.0(6) . . . . ?
Si2 C20 C21 C22 174.6(3) . . . . ?
C15 C14 Si1 C23' 41.3(12) . . . . ?
C13 C14 Si1 C23' -139.3(12) . . . . ?
C15 C14 Si1 C27' -77.9(11) . . . . ?
C13 C14 Si1 C27' 101.5(11) . . . . ?
C15 C14 Si1 C24' 165.2(14) . . . . ?
C13 C14 Si1 C24' -15.4(14) . . . . ?
C15 C14 Si1 C23 42.4(5) . . . . ?
C13 C14 Si1 C23 -138.2(5) . . . . ?
C15 C14 Si1 C24 163.7(7) . . . . ?
C13 C14 Si1 C24 -16.9(7) . . . . ?
C15 C14 Si1 C27 -75.3(5) . . . . ?
C13 C14 Si1 C27 104.0(5) . . . . ?
C23' Si1 C24 C25 -41.3(19) . . . . ?
C27' Si1 C24 C25 81.8(16) . . . . ?
C24' Si1 C24 C25 143(42) . . . . ?
C14 Si1 C24 C25 -162.9(9) . . . . ?
C23 Si1 C24 C25 -40.6(13) . . . . ?
C27 Si1 C24 C25 76.8(14) . . . . ?
Si1 C24 C25 C26 -95.4(12) . . . . ?
C23' Si1 C27 C28 179.1(16) . . . . ?
C27' Si1 C27 C28 -30(22) . . . . ?
C24' Si1 C27 C28 55.5(14) . . . . ?
C14 Si1 C27 C28 -61.3(12) . . . . ?
C23 Si1 C27 C28 177.3(11) . . . . ?
C24 Si1 C27 C28 57.3(14) . . . . ?
Si1 C27 C28 C29 -114.0(15) . . . . ?
C23' Si1 C24' C25' -75(3) . . . . ?
C27' Si1 C24' C25' 48(3) . . . . ?
C14 Si1 C24' C25' 162.7(19) . . . . ?
C23 Si1 C24' C25' -75(3) . . . . ?
C24 Si1 C24' C25' -71(39) . . . . ?
C27 Si1 C24' C25' 43(3) . . . . ?
Si1 C24' C25' C26' 106(2) . . . . ?
C23' Si1 C27' C28' -167(3) . . . . ?
C24' Si1 C27' C28' 67(4) . . . . ?
C14 Si1 C27' C28' -47(3) . . . . ?
C23 Si1 C27' C28' -169(2) . . . . ?
C24 Si1 C27' C28' 69(3) . . . . ?
C27 Si1 C27' C28' 164(26) . . . . ?
Si1 C27' C28' C29' -114(4) . . . . ?
C21 C20 Si2 C34' -99.7(6) . . . . ?
C19 C20 Si2 C34' 75.6(6) . . . . ?
C21 C20 Si2 C31' 132.7(7) . . . . ?
C19 C20 Si2 C31' -52.0(8) . . . . ?
C21 C20 Si2 C34 -165.1(5) . . . . ?
C19 C20 Si2 C34 10.2(6) . . . . ?
C21 C20 Si2 C30 -44.0(5) . . . . ?
C19 C20 Si2 C30 131.3(5) . . . . ?
C21 C20 Si2 C31 67.3(8) . . . . ?
C19 C20 Si2 C31 -117.4(8) . . . . ?
C21 C20 Si2 C30' 23.6(7) . . . . ?
C19 C20 Si2 C30' -161.1(7) . . . . ?
C34' Si2 C31 C32 12(2) . . . . ?
C31' Si2 C31 C32 108.7(17) . . . . ?
C34 Si2 C31 C32 82.0(17) . . . . ?
C30 Si2 C31 C32 -35.1(17) . . . . ?
C20 Si2 C31 C32 -150.4(14) . . . . ?
C30' Si2 C31 C32 -57.6(15) . . . . ?
Si2 C31 C32 C33 -80(3) . . . . ?
C34' Si2 C34 C35 -32.8(11) . . . . ?
C31' Si2 C34 C35 169.5(13) . . . . ?
C30 Si2 C34 C35 -50.4(12) . . . . ?
C31 Si2 C34 C35 -162.8(10) . . . . ?
C20 Si2 C34 C35 69.9(11) . . . . ?
C30' Si2 C34 C35 -122.6(13) . . . . ?
Si2 C34 C35 C36 129.2(16) . . . . ?
C34' Si2 C31' C32' 68.4(13) . . . . ?
C34 Si2 C31' C32' 89.6(12) . . . . ?
C30 Si2 C31' C32' 9.3(18) . . . . ?
C31 Si2 C31' C32' -61.0(11) . . . . ?
C20 Si2 C31' C32' -165.5(10) . . . . ?
C30' Si2 C31' C32' -51.8(12) . . . . ?
Si2 C31' C32' C33' 91(3) . . . . ?
C31' Si2 C34' C35' 65.6(12) . . . . ?
C34 Si2 C34' C35' 44.9(11) . . . . ?
C30 Si2 C34' C35' -156.2(13) . . . . ?
C31 Si2 C34' C35' 137.8(13) . . . . ?
C20 Si2 C34' C35' -59.4(12) . . . . ?
C30' Si2 C34' C35' 179.5(11) . . . . ?
Si2 C34' C35' C36' -133.7(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.047
_database_code_depnum_ccdc_archive 'CCDC 976300'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_nic1xpr

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H68 N4 Si4 Zn'
_chemical_formula_sum            'C64 H68 N4 Si4 Zn'
_chemical_formula_weight         1070.95

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           tetragonal
_symmetry_space_group_name_H-M   P4(3)
_symmetry_space_group_name_Hall  'P 4cw'


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

_cell_length_a                   17.6235(7)
_cell_length_b                   17.6235(7)
_cell_length_c                   19.6718(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6109.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9391
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      23.49

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.04

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2264
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74432
_exptl_absorpt_correction_T_max  0.99999
_exptl_absorpt_process_details   sadabs


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(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 Smart ccd 1k'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  10
_diffrn_standards_decay_%        0

_diffrn_reflns_number            46414
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10659
_reflns_number_gt                6584
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Smart
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0805P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.424(17)
_refine_ls_number_reflns         10659
_refine_ls_number_parameters     763
_refine_ls_number_restraints     214
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1441
_refine_ls_wR_factor_gt          0.1278
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.002

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 0.77821(3) 0.76602(3) 0.14837(5) 0.04304(14) Uani 1 1 d . . .
N1 N 0.7265(2) 0.86950(19) 0.1528(3) 0.0391(10) Uani 1 1 d . . .
C1 C 0.6503(3) 0.8843(3) 0.1528(3) 0.0410(12) Uani 1 1 d . . .
C2 C 0.6382(3) 0.9642(3) 0.1527(3) 0.0505(13) Uani 1 1 d . . .
H2 H 0.5915 0.9888 0.1517 0.061 Uiso 1 1 calc R . .
C3 C 0.7072(3) 0.9976(3) 0.1542(3) 0.0528(14) Uani 1 1 d . . .
H3 H 0.7169 1.0494 0.1556 0.063 Uiso 1 1 calc R . .
C4 C 0.7629(3) 0.9379(2) 0.1531(3) 0.0391(11) Uani 1 1 d . . .
C5 C 0.8411(3) 0.9501(3) 0.1529(3) 0.0415(13) Uani 1 1 d . . .
N2 N 0.8822(2) 0.8170(2) 0.1465(3) 0.0423(10) Uani 1 1 d . . .
C6 C 0.8970(2) 0.8930(2) 0.1508(3) 0.0394(11) Uani 1 1 d . . .
C7 C 0.9763(2) 0.9042(3) 0.1533(4) 0.0529(14) Uani 1 1 d . . .
H7 H 1.0007 0.9509 0.1563 0.063 Uiso 1 1 calc R . .
C8 C 1.0101(2) 0.8375(3) 0.1508(4) 0.0538(13) Uani 1 1 d . . .
H8 H 1.0621 0.8283 0.1524 0.065 Uiso 1 1 calc R . .
C9 C 0.9510(2) 0.7816(3) 0.1453(3) 0.0419(11) Uani 1 1 d . . .
C10 C 0.9627(3) 0.7032(3) 0.1437(3) 0.0423(13) Uani 1 1 d . . .
N3 N 0.8291(2) 0.6621(2) 0.1477(3) 0.0418(10) Uani 1 1 d . . .
C11 C 0.9052(3) 0.6479(3) 0.1440(3) 0.0431(11) Uani 1 1 d . . .
C12 C 0.9173(3) 0.5682(3) 0.1402(4) 0.0587(16) Uani 1 1 d . . .
H12 H 0.9641 0.5441 0.1376 0.070 Uiso 1 1 calc R . .
C13 C 0.8494(3) 0.5340(3) 0.1410(4) 0.0549(15) Uani 1 1 d . . .
H13 H 0.8404 0.4820 0.1389 0.066 Uiso 1 1 calc R . .
C14 C 0.7930(3) 0.5934(3) 0.1457(4) 0.0447(12) Uani 1 1 d . . .
C15 C 0.7150(3) 0.5813(3) 0.1456(3) 0.0464(13) Uani 1 1 d . . .
N4 N 0.6751(2) 0.71610(19) 0.1478(3) 0.0430(9) Uani 1 1 d . . .
C16 C 0.6603(3) 0.6394(3) 0.1467(3) 0.0443(12) Uani 1 1 d . . .
C17 C 0.5800(3) 0.6263(3) 0.1462(4) 0.0534(14) Uani 1 1 d . . .
H17 H 0.5559 0.5793 0.1450 0.064 Uiso 1 1 calc R . .
C18 C 0.5460(3) 0.6945(3) 0.1479(4) 0.0510(13) Uani 1 1 d . . .
H18 H 0.4940 0.7036 0.1488 0.061 Uiso 1 1 calc R . .
C19 C 0.6057(3) 0.7513(3) 0.1479(3) 0.0441(12) Uani 1 1 d . . .
C20 C 0.5925(3) 0.8291(3) 0.1497(3) 0.0417(11) Uani 1 1 d . . .
C21 C 0.8670(2) 1.0315(2) 0.1561(3) 0.0395(11) Uani 1 1 d . . .
C22 C 0.8681(4) 1.0709(3) 0.2140(3) 0.0587(17) Uani 1 1 d . . .
H22 H 0.8549 1.0468 0.2544 0.070 Uiso 1 1 calc R . .
C23 C 0.8886(4) 1.1474(3) 0.2154(3) 0.0619(17) Uani 1 1 d . . .
H23 H 0.8886 1.1734 0.2565 0.074 Uiso 1 1 calc R . .
C24 C 0.9089(3) 1.1852(3) 0.1563(3) 0.0468(13) Uani 1 1 d . . .
C25 C 0.9093(4) 1.1440(3) 0.0985(3) 0.073(2) Uani 1 1 d . . .
H25 H 0.9222 1.1676 0.0578 0.087 Uiso 1 1 calc R . .
C26 C 0.8910(4) 1.0675(4) 0.0980(3) 0.070(2) Uani 1 1 d . . .
H26 H 0.8951 1.0401 0.0577 0.084 Uiso 1 1 calc R . .
Si1 Si 0.93116(9) 1.29002(8) 0.15941(9) 0.0532(4) Uani 1 1 d . . .
C27 C 0.8670(4) 1.3366(4) 0.2212(3) 0.088(2) Uani 1 1 d D . .
H27A H 0.8726 1.3130 0.2649 0.132 Uiso 1 1 calc R . .
H27B H 0.8155 1.3316 0.2061 0.132 Uiso 1 1 calc R . .
H27C H 0.8798 1.3895 0.2246 0.132 Uiso 1 1 calc R . .
C28 C 0.9180(4) 1.3322(4) 0.0749(3) 0.083(2) Uani 1 1 d D . .
H28A H 0.9297 1.3854 0.0768 0.125 Uiso 1 1 calc R . .
H28B H 0.8663 1.3256 0.0607 0.125 Uiso 1 1 calc R . .
H28C H 0.9511 1.3077 0.0430 0.125 Uiso 1 1 calc R . .
C29 C 1.0306(4) 1.3032(4) 0.1878(5) 0.125(3) Uani 1 1 d DU . .
H29A H 1.0364 1.2815 0.2328 0.150 Uiso 1 1 calc R . .
H29B H 1.0640 1.2758 0.1573 0.150 Uiso 1 1 calc R . .
C30 C 1.0544(5) 1.3837(5) 0.1899(5) 0.131(3) Uani 1 1 d DU . .
H30 H 1.0305 1.4127 0.2231 0.157 Uiso 1 1 calc R . .
C31 C 1.1002(5) 1.4181(6) 0.1553(6) 0.162(4) Uani 1 1 d DU . .
H31A H 1.1265 1.3931 0.1210 0.195 Uiso 1 1 calc R . .
H31B H 1.1088 1.4694 0.1631 0.195 Uiso 1 1 calc R . .
C32 C 1.0441(2) 0.6763(3) 0.1433(3) 0.0438(12) Uani 1 1 d . . .
C33 C 1.0862(3) 0.6783(4) 0.0857(3) 0.0610(18) Uani 1 1 d . . .
H33 H 1.0645 0.6944 0.0451 0.073 Uiso 1 1 calc R . .
C34 C 1.1630(3) 0.6558(4) 0.0874(3) 0.0601(17) Uani 1 1 d . . .
H34 H 1.1909 0.6563 0.0473 0.072 Uiso 1 1 calc R . .
C35 C 1.1974(3) 0.6336(3) 0.1451(3) 0.0526(13) Uani 1 1 d . A .
C36 C 1.1527(4) 0.6295(4) 0.2025(3) 0.0729(19) Uani 1 1 d . . .
H36 H 1.1743 0.6133 0.2431 0.088 Uiso 1 1 calc R . .
C37 C 1.0764(4) 0.6489(4) 0.2017(3) 0.070(2) Uani 1 1 d . . .
H37 H 1.0472 0.6432 0.2407 0.084 Uiso 1 1 calc R . .
Si2 Si 1.30170(8) 0.60972(9) 0.15003(12) 0.0655(4) Uani 1 1 d D . .
C38 C 1.353(3) 0.640(4) 0.230(2) 0.126(9) Uani 0.361(18) 1 d PDU A 1
H38A H 1.3793 0.5977 0.2489 0.190 Uiso 0.361(18) 1 calc PR A 1
H38B H 1.3175 0.6601 0.2618 0.190 Uiso 0.361(18) 1 calc PR A 1
H38C H 1.3896 0.6792 0.2183 0.190 Uiso 0.361(18) 1 calc PR A 1
C39 C 1.343(2) 0.667(2) 0.079(2) 0.097(8) Uani 0.361(18) 1 d PDU A 1
H39A H 1.3931 0.6488 0.0686 0.146 Uiso 0.361(18) 1 calc PR A 1
H39B H 1.3461 0.7194 0.0925 0.146 Uiso 0.361(18) 1 calc PR A 1
H39C H 1.3115 0.6628 0.0395 0.146 Uiso 0.361(18) 1 calc PR A 1
C40 C 1.3141(14) 0.5118(16) 0.127(2) 0.165(5) Uani 0.361(18) 1 d PDU A 1
H40A H 1.2896 0.4809 0.1610 0.199 Uiso 0.361(18) 1 calc PR A 1
H40B H 1.2870 0.5035 0.0843 0.199 Uiso 0.361(18) 1 calc PR A 1
C41 C 1.3953(13) 0.4821(16) 0.117(2) 0.166(5) Uani 0.361(18) 1 d PDU A 1
H41 H 1.4258 0.5041 0.0842 0.200 Uiso 0.361(18) 1 calc PR A 1
C42 C 1.4196(15) 0.4339(15) 0.150(3) 0.171(6) Uani 0.361(18) 1 d PDU A 1
H42A H 1.3899 0.4112 0.1831 0.206 Uiso 0.361(18) 1 calc PR A 1
H42B H 1.4691 0.4174 0.1426 0.206 Uiso 0.361(18) 1 calc PR A 1
C38' C 1.3389(16) 0.6586(18) 0.2260(11) 0.123(7) Uani 0.639(18) 1 d PDU A 2
H38D H 1.3112 0.6424 0.2654 0.185 Uiso 0.639(18) 1 calc PR A 2
H38E H 1.3333 0.7125 0.2205 0.185 Uiso 0.639(18) 1 calc PR A 2
H38F H 1.3917 0.6465 0.2317 0.185 Uiso 0.639(18) 1 calc PR A 2
C39' C 1.3530(13) 0.6355(13) 0.0731(11) 0.099(7) Uani 0.639(18) 1 d PDU A 2
H39D H 1.3998 0.6076 0.0711 0.148 Uiso 0.639(18) 1 calc PR A 2
H39E H 1.3637 0.6889 0.0736 0.148 Uiso 0.639(18) 1 calc PR A 2
H39F H 1.3226 0.6235 0.0340 0.148 Uiso 0.639(18) 1 calc PR A 2
C40' C 1.3105(8) 0.5014(9) 0.1572(16) 0.166(5) Uani 0.639(18) 1 d PDU A 2
H40C H 1.2729 0.4819 0.1888 0.199 Uiso 0.639(18) 1 calc PR A 2
H40D H 1.3020 0.4780 0.1132 0.199 Uiso 0.639(18) 1 calc PR A 2
C41' C 1.3884(8) 0.4834(9) 0.1821(14) 0.168(5) Uani 0.639(18) 1 d PDU A 2
H41' H 1.3922 0.4976 0.2275 0.202 Uiso 0.639(18) 1 calc PR A 2
C42' C 1.4447(7) 0.4584(9) 0.1651(16) 0.168(5) Uani 0.639(18) 1 d PDU A 2
H42C H 1.4507 0.4412 0.1208 0.202 Uiso 0.639(18) 1 calc PR A 2
H42D H 1.4849 0.4552 0.1956 0.202 Uiso 0.639(18) 1 calc PR A 2
C43 C 0.6880(3) 0.5003(3) 0.1433(4) 0.0494(14) Uani 1 1 d . . .
C44 C 0.6799(5) 0.4626(4) 0.0840(4) 0.094(3) Uani 1 1 d . . .
H44 H 0.6872 0.4881 0.0431 0.113 Uiso 1 1 calc R . .
C45 C 0.6608(5) 0.3861(4) 0.0834(4) 0.088(3) Uani 1 1 d . . .
H45 H 0.6563 0.3616 0.0417 0.106 Uiso 1 1 calc R . .
C46 C 0.6482(3) 0.3453(3) 0.1418(4) 0.0539(14) Uani 1 1 d . B .
C47 C 0.6540(4) 0.3855(4) 0.2015(4) 0.0663(18) Uani 1 1 d . . .
H47 H 0.6438 0.3612 0.2425 0.080 Uiso 1 1 calc R . .
C48 C 0.6747(4) 0.4614(3) 0.2023(3) 0.0579(16) Uani 1 1 d . . .
H48 H 0.6796 0.4864 0.2437 0.069 Uiso 1 1 calc R . .
Si3 Si 0.62645(9) 0.24115(8) 0.14036(11) 0.0634(5) Uani 1 1 d D . .
C49 C 0.6599(19) 0.196(2) 0.2194(10) 0.085(6) Uani 0.722(11) 1 d PDU B 1
H49A H 0.6438 0.1443 0.2205 0.127 Uiso 0.722(11) 1 calc PR B 1
H49B H 0.6391 0.2228 0.2577 0.127 Uiso 0.722(11) 1 calc PR B 1
H49C H 0.7143 0.1986 0.2212 0.127 Uiso 0.722(11) 1 calc PR B 1
C50 C 0.687(2) 0.1953(17) 0.0726(8) 0.113(7) Uani 0.722(11) 1 d PDU B 1
H50A H 0.7365 0.1860 0.0903 0.169 Uiso 0.722(11) 1 calc PR B 1
H50B H 0.6899 0.2285 0.0340 0.169 Uiso 0.722(11) 1 calc PR B 1
H50C H 0.6639 0.1481 0.0591 0.169 Uiso 0.722(11) 1 calc PR B 1
C51 C 0.5205(7) 0.2290(11) 0.1256(12) 0.130(3) Uani 0.722(11) 1 d PDU B 1
H51A H 0.4931 0.2503 0.1639 0.156 Uiso 0.722(11) 1 calc PR B 1
H51B H 0.5059 0.2572 0.0853 0.156 Uiso 0.722(11) 1 calc PR B 1
C52 C 0.4980(7) 0.1485(7) 0.1170(8) 0.130(3) Uani 0.722(11) 1 d PDU B 1
H52 H 0.5215 0.1272 0.0792 0.156 Uiso 0.722(11) 1 calc PR B 1
C53 C 0.4592(6) 0.1044(6) 0.1442(10) 0.134(4) Uani 0.722(11) 1 d PDU B 1
H53A H 0.4322 0.1183 0.1829 0.161 Uiso 0.722(11) 1 calc PR B 1
H53B H 0.4552 0.0553 0.1273 0.161 Uiso 0.722(11) 1 calc PR B 1
C49' C 0.641(6) 0.200(7) 0.226(3) 0.085(8) Uani 0.278(11) 1 d PDU B 2
H49D H 0.6605 0.1489 0.2210 0.127 Uiso 0.278(11) 1 calc PR B 2
H49E H 0.5936 0.1981 0.2495 0.127 Uiso 0.278(11) 1 calc PR B 2
H49F H 0.6767 0.2299 0.2505 0.127 Uiso 0.278(11) 1 calc PR B 2
C50' C 0.669(6) 0.207(5) 0.059(2) 0.111(9) Uani 0.278(11) 1 d PDU B 2
H50D H 0.7153 0.2343 0.0497 0.167 Uiso 0.278(11) 1 calc PR B 2
H50E H 0.6343 0.2143 0.0222 0.167 Uiso 0.278(11) 1 calc PR B 2
H50F H 0.6809 0.1535 0.0627 0.167 Uiso 0.278(11) 1 calc PR B 2
C51' C 0.5254(14) 0.232(3) 0.115(3) 0.130(3) Uani 0.278(11) 1 d PDU B 2
H51C H 0.5062 0.2828 0.1082 0.156 Uiso 0.278(11) 1 calc PR B 2
H51D H 0.5247 0.2072 0.0710 0.156 Uiso 0.278(11) 1 calc PR B 2
C52' C 0.4666(15) 0.1898(15) 0.1602(19) 0.132(3) Uani 0.278(11) 1 d PDU B 2
H52' H 0.4207 0.2130 0.1708 0.159 Uiso 0.278(11) 1 calc PR B 2
C53' C 0.4809(19) 0.1239(16) 0.183(2) 0.133(4) Uani 0.278(11) 1 d PDU B 2
H53C H 0.5268 0.1006 0.1720 0.160 Uiso 0.278(11) 1 calc PR B 2
H53D H 0.4456 0.0989 0.2095 0.160 Uiso 0.278(11) 1 calc PR B 2
C54 C 0.5128(3) 0.8556(3) 0.1473(4) 0.0464(13) Uani 1 1 d . . .
C55 C 0.4746(4) 0.8763(4) 0.2055(3) 0.077(2) Uani 1 1 d . . .
H55 H 0.4996 0.8754 0.2471 0.092 Uiso 1 1 calc R . .
C56 C 0.3988(4) 0.8985(4) 0.2025(4) 0.077(2) Uani 1 1 d . . .
H56 H 0.3750 0.9139 0.2424 0.092 Uiso 1 1 calc R . .
C57 C 0.3581(3) 0.8986(3) 0.1433(4) 0.0518(13) Uani 1 1 d . . .
C58 C 0.3964(4) 0.8789(4) 0.0854(3) 0.0653(19) Uani 1 1 d . . .
H58 H 0.3713 0.8792 0.0438 0.078 Uiso 1 1 calc R . .
C59 C 0.4739(4) 0.8580(4) 0.0881(3) 0.0693(19) Uani 1 1 d . . .
H59 H 0.4988 0.8455 0.0479 0.083 Uiso 1 1 calc R . .
Si4 Si 0.25360(8) 0.92219(10) 0.14170(11) 0.0625(5) Uani 1 1 d . . .
C60 C 0.2094(4) 0.8703(5) 0.0695(4) 0.095(2) Uani 1 1 d D . .
H60A H 0.2157 0.8167 0.0760 0.142 Uiso 1 1 calc R . .
H60B H 0.2334 0.8852 0.0278 0.142 Uiso 1 1 calc R . .
H60C H 0.1563 0.8822 0.0674 0.142 Uiso 1 1 calc R . .
C61 C 0.2093(4) 0.8969(5) 0.2228(4) 0.100(3) Uani 1 1 d D . .
H61A H 0.1590 0.9178 0.2246 0.149 Uiso 1 1 calc R . .
H61B H 0.2390 0.9170 0.2595 0.149 Uiso 1 1 calc R . .
H61C H 0.2066 0.8427 0.2267 0.149 Uiso 1 1 calc R . .
C62 C 0.2425(4) 1.0274(4) 0.1262(5) 0.123(3) Uani 1 1 d DU . .
H62A H 0.2649 1.0545 0.1641 0.148 Uiso 1 1 calc R . .
H62B H 0.2709 1.0408 0.0857 0.148 Uiso 1 1 calc R . .
C63 C 0.1635(5) 1.0537(6) 0.1177(6) 0.138(3) Uani 1 1 d DU . .
H63 H 0.1413 1.0350 0.0782 0.166 Uiso 1 1 calc R . .
C64 C 0.1226(6) 1.0918(6) 0.1483(7) 0.179(4) Uani 1 1 d DU . .
H64A H 0.1386 1.1138 0.1889 0.215 Uiso 1 1 calc R . .
H64B H 0.0737 1.1007 0.1325 0.215 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 N4 2.019(3) . ?
Zn1 N3 2.039(4) . ?
Zn1 N1 2.040(3) . ?
Zn1 N2 2.041(4) . ?
N1 C4 1.366(5) . ?
N1 C1 1.368(5) . ?
C1 C20 1.411(6) . ?
C1 C2 1.424(6) . ?
C2 C3 1.351(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.438(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(6) . ?
C5 C6 1.408(6) . ?
C5 C21 1.506(6) . ?
N2 C9 1.365(5) . ?
N2 C6 1.367(5) . ?
C6 C7 1.413(6) . ?
C7 C8 1.320(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.438(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.397(6) . ?
C10 C11 1.405(6) . ?
C10 C32 1.511(6) . ?
N3 C11 1.366(5) . ?
N3 C14 1.369(5) . ?
C11 C12 1.422(6) . ?
C12 C13 1.339(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.448(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.391(6) . ?
C15 C16 1.406(6) . ?
C15 C43 1.505(6) . ?
N4 C19 1.370(5) . ?
N4 C16 1.377(5) . ?
C16 C17 1.435(6) . ?
C17 C18 1.343(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.453(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(6) . ?
C20 C54 1.481(6) . ?
C21 C22 1.335(8) . ?
C21 C26 1.374(8) . ?
C22 C23 1.397(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.350(8) . ?
C24 Si1 1.889(5) . ?
C25 C26 1.386(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
Si1 C28 1.836(7) . ?
Si1 C27 1.852(6) . ?
Si1 C29 1.854(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.479(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.217(10) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9300 . ?
C31 H31B 0.9300 . ?
C32 C33 1.353(8) . ?
C32 C37 1.370(8) . ?
C33 C34 1.412(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.344(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(8) . ?
C35 Si2 1.888(5) . ?
C36 C37 1.386(8) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
Si2 C40 1.80(3) . ?
Si2 C39' 1.821(12) . ?
Si2 C38' 1.846(13) . ?
Si2 C39 1.873(17) . ?
Si2 C38 1.889(18) . ?
Si2 C40' 1.921(16) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.534(18) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.15(2) . ?
C41 H41 0.9300 . ?
C42 H42A 0.9300 . ?
C42 H42B 0.9300 . ?
C38' H38D 0.9600 . ?
C38' H38E 0.9600 . ?
C38' H38F 0.9600 . ?
C39' H39D 0.9600 . ?
C39' H39E 0.9600 . ?
C39' H39F 0.9600 . ?
C40' C41' 1.492(15) . ?
C40' H40C 0.9700 . ?
C40' H40D 0.9700 . ?
C41' C42' 1.136(19) . ?
C41' H41' 0.9300 . ?
C42' H42C 0.9300 . ?
C42' H42D 0.9300 . ?
C43 C44 1.350(9) . ?
C43 C48 1.369(9) . ?
C44 C45 1.388(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.374(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.377(9) . ?
C46 Si3 1.875(5) . ?
C47 C48 1.386(8) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
Si3 C49 1.840(11) . ?
Si3 C49' 1.85(2) . ?
Si3 C51' 1.857(19) . ?
Si3 C50' 1.88(2) . ?
Si3 C50 1.884(12) . ?
Si3 C51 1.902(11) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.483(18) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.166(13) . ?
C52 H52 0.9300 . ?
C53 H53A 0.9300 . ?
C53 H53B 0.9300 . ?
C49' H49D 0.9600 . ?
C49' H49E 0.9600 . ?
C49' H49F 0.9600 . ?
C50' H50D 0.9600 . ?
C50' H50E 0.9600 . ?
C50' H50F 0.9600 . ?
C51' C52' 1.552(19) . ?
C51' H51C 0.9700 . ?
C51' H51D 0.9700 . ?
C52' C53' 1.266(19) . ?
C52' H52' 0.9300 . ?
C53' H53C 0.9300 . ?
C53' H53D 0.9300 . ?
C54 C59 1.352(9) . ?
C54 C55 1.377(9) . ?
C55 C56 1.393(8) . ?
C55 H55 0.9300 . ?
C56 C57 1.369(9) . ?
C56 H56 0.9300 . ?
C57 C58 1.369(8) . ?
C57 Si4 1.888(5) . ?
C58 C59 1.415(8) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
Si4 C61 1.831(7) . ?
Si4 C60 1.861(7) . ?
Si4 C62 1.889(7) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C63 1.476(9) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.155(10) . ?
C63 H63 0.9300 . ?
C64 H64A 0.9300 . ?
C64 H64B 0.9300 . ?

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
N4 Zn1 N3 90.27(16) . . ?
N4 Zn1 N1 89.31(15) . . ?
N3 Zn1 N1 177.9(3) . . ?
N4 Zn1 N2 178.6(3) . . ?
N3 Zn1 N2 90.03(16) . . ?
N1 Zn1 N2 90.43(17) . . ?
C4 N1 C1 107.0(4) . . ?
C4 N1 Zn1 125.5(3) . . ?
C1 N1 Zn1 127.5(3) . . ?
N1 C1 C20 125.3(4) . . ?
N1 C1 C2 109.6(4) . . ?
C20 C1 C2 125.0(4) . . ?
C3 C2 C1 107.1(4) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 107.2(4) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
N1 C4 C5 126.8(4) . . ?
N1 C4 C3 108.9(4) . . ?
C5 C4 C3 124.2(4) . . ?
C4 C5 C6 125.6(5) . . ?
C4 C5 C21 116.4(4) . . ?
C6 C5 C21 118.0(4) . . ?
C9 N2 C6 106.2(4) . . ?
C9 N2 Zn1 126.6(3) . . ?
C6 N2 Zn1 127.0(3) . . ?
N2 C6 C5 124.6(4) . . ?
N2 C6 C7 109.2(4) . . ?
C5 C6 C7 126.2(4) . . ?
C8 C7 C6 108.7(4) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
C7 C8 C9 106.6(4) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 H8 126.7 . . ?
N2 C9 C10 125.8(4) . . ?
N2 C9 C8 109.2(4) . . ?
C10 C9 C8 124.9(4) . . ?
C9 C10 C11 125.4(5) . . ?
C9 C10 C32 116.8(4) . . ?
C11 C10 C32 117.8(4) . . ?
C11 N3 C14 107.1(4) . . ?
C11 N3 Zn1 126.6(3) . . ?
C14 N3 Zn1 126.1(3) . . ?
N3 C11 C10 125.5(4) . . ?
N3 C11 C12 109.2(4) . . ?
C10 C11 C12 125.2(5) . . ?
C13 C12 C11 108.2(4) . . ?
C13 C12 H12 125.9 . . ?
C11 C12 H12 125.9 . . ?
C12 C13 C14 106.7(4) . . ?
C12 C13 H13 126.6 . . ?
C14 C13 H13 126.6 . . ?
N3 C14 C15 126.6(4) . . ?
N3 C14 C13 108.8(4) . . ?
C15 C14 C13 124.6(5) . . ?
C14 C15 C16 124.4(5) . . ?
C14 C15 C43 117.2(4) . . ?
C16 C15 C43 118.4(4) . . ?
C19 N4 C16 106.0(3) . . ?
C19 N4 Zn1 127.3(3) . . ?
C16 N4 Zn1 126.7(3) . . ?
N4 C16 C15 125.9(4) . . ?
N4 C16 C17 110.2(4) . . ?
C15 C16 C17 124.0(5) . . ?
C18 C17 C16 107.2(4) . . ?
C18 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
C17 C18 C19 107.1(4) . . ?
C17 C18 H18 126.5 . . ?
C19 C18 H18 126.5 . . ?
N4 C19 C20 126.6(4) . . ?
N4 C19 C18 109.5(4) . . ?
C20 C19 C18 123.9(4) . . ?
C19 C20 C1 124.0(4) . . ?
C19 C20 C54 118.0(4) . . ?
C1 C20 C54 118.0(4) . . ?
C22 C21 C26 117.7(5) . . ?
C22 C21 C5 122.4(6) . . ?
C26 C21 C5 119.9(6) . . ?
C21 C22 C23 121.5(5) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 121.0(5) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 116.7(5) . . ?
C25 C24 Si1 123.5(5) . . ?
C23 C24 Si1 119.8(5) . . ?
C24 C25 C26 121.9(6) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C21 C26 C25 121.0(5) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 Si1 C27 109.7(3) . . ?
C28 Si1 C29 110.0(4) . . ?
C27 Si1 C29 108.9(4) . . ?
C28 Si1 C24 109.9(3) . . ?
C27 Si1 C24 109.1(3) . . ?
C29 Si1 C24 109.2(3) . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Si1 113.4(6) . . ?
C30 C29 H29A 108.9 . . ?
Si1 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
Si1 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C31 C30 C29 130.5(12) . . ?
C31 C30 H30 114.8 . . ?
C29 C30 H30 114.8 . . ?
C30 C31 H31A 120.0 . . ?
C30 C31 H31B 120.0 . . ?
H31A C31 H31B 120.0 . . ?
C33 C32 C37 118.9(5) . . ?
C33 C32 C10 121.1(6) . . ?
C37 C32 C10 120.0(6) . . ?
C32 C33 C34 119.9(5) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 122.3(5) . . ?
C35 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C34 C35 C36 116.6(5) . . ?
C34 C35 Si2 123.2(5) . . ?
C36 C35 Si2 120.2(5) . . ?
C35 C36 C37 122.1(6) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C32 C37 C36 120.0(6) . . ?
C32 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C40 Si2 C39' 88.0(15) . . ?
C40 Si2 C38' 128(2) . . ?
C39' Si2 C38' 112.4(9) . . ?
C40 Si2 C39 106.2(14) . . ?
C39' Si2 C39 18.5(15) . . ?
C38' Si2 C39 102(3) . . ?
C40 Si2 C35 108.6(9) . . ?
C39' Si2 C35 112.7(8) . . ?
C38' Si2 C35 106.5(9) . . ?
C39 Si2 C35 102.8(14) . . ?
C40 Si2 C38 115.4(16) . . ?
C39' Si2 C38 112(3) . . ?
C38' Si2 C38 13(3) . . ?
C39 Si2 C38 105.9(16) . . ?
C35 Si2 C38 116.6(19) . . ?
C40 Si2 C40' 19.3(18) . . ?
C39' Si2 C40' 105.6(9) . . ?
C38' Si2 C40' 112.1(10) . . ?
C39 Si2 C40' 124.1(15) . . ?
C35 Si2 C40' 107.7(5) . . ?
C38 Si2 C40' 101(2) . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
C41 C40 Si2 118(2) . . ?
C41 C40 H40A 107.8 . . ?
Si2 C40 H40A 107.8 . . ?
C41 C40 H40B 107.8 . . ?
Si2 C40 H40B 107.8 . . ?
H40A C40 H40B 107.1 . . ?
C42 C41 C40 122(3) . . ?
C42 C41 H41 118.8 . . ?
C40 C41 H41 118.8 . . ?
C41 C42 H42A 120.0 . . ?
C41 C42 H42B 120.0 . . ?
H42A C42 H42B 120.0 . . ?
Si2 C38' H38D 109.5 . . ?
Si2 C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
Si2 C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
Si2 C39' H39D 109.5 . . ?
Si2 C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
Si2 C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C41' C40' Si2 108.1(12) . . ?
C41' C40' H40C 110.1 . . ?
Si2 C40' H40C 110.1 . . ?
C41' C40' H40D 110.1 . . ?
Si2 C40' H40D 110.1 . . ?
H40C C40' H40D 108.4 . . ?
C42' C41' C40' 142(3) . . ?
C42' C41' H41' 108.9 . . ?
C40' C41' H41' 108.9 . . ?
C41' C42' H42C 120.0 . . ?
C41' C42' H42D 120.0 . . ?
H42C C42' H42D 120.0 . . ?
C44 C43 C48 117.9(5) . . ?
C44 C43 C15 121.9(6) . . ?
C48 C43 C15 120.2(6) . . ?
C43 C44 C45 120.8(6) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C46 C45 C44 122.7(6) . . ?
C46 C45 H45 118.6 . . ?
C44 C45 H45 118.6 . . ?
C45 C46 C47 115.6(5) . . ?
C45 C46 Si3 122.3(5) . . ?
C47 C46 Si3 122.2(5) . . ?
C46 C47 C48 121.7(6) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C43 C48 C47 121.3(6) . . ?
C43 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C49 Si3 C49' 11(4) . . ?
C49 Si3 C51' 119.7(16) . . ?
C49' Si3 C51' 110(4) . . ?
C49 Si3 C46 110.0(15) . . ?
C49' Si3 C46 110(4) . . ?
C51' Si3 C46 106.7(17) . . ?
C49 Si3 C50' 117(2) . . ?
C49' Si3 C50' 126(4) . . ?
C51' Si3 C50' 97(4) . . ?
C46 Si3 C50' 104(3) . . ?
C49 Si3 C50 103.5(12) . . ?
C49' Si3 C50 113(3) . . ?
C51' Si3 C50 108(2) . . ?
C46 Si3 C50 108.4(12) . . ?
C50' Si3 C50 14(3) . . ?
C49 Si3 C51 113.3(13) . . ?
C49' Si3 C51 103(3) . . ?
C51' Si3 C51 7(2) . . ?
C46 Si3 C51 108.3(6) . . ?
C50' Si3 C51 103(4) . . ?
C50 Si3 C51 113.3(15) . . ?
Si3 C49 H49A 109.5 . . ?
Si3 C49 H49B 109.5 . . ?
Si3 C49 H49C 109.5 . . ?
Si3 C50 H50A 109.5 . . ?
Si3 C50 H50B 109.5 . . ?
Si3 C50 H50C 109.4 . . ?
C52 C51 Si3 112.8(12) . . ?
C52 C51 H51A 109.0 . . ?
Si3 C51 H51A 109.0 . . ?
C52 C51 H51B 109.0 . . ?
Si3 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C53 C52 C51 137.9(18) . . ?
C53 C52 H52 111.0 . . ?
C51 C52 H52 111.0 . . ?
C52 C53 H53A 120.0 . . ?
C52 C53 H53B 120.0 . . ?
H53A C53 H53B 120.0 . . ?
Si3 C49' H49D 109.4 . . ?
Si3 C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
Si3 C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
Si3 C50' H50D 109.2 . . ?
Si3 C50' H50E 109.7 . . ?
H50D C50' H50E 109.5 . . ?
Si3 C50' H50F 109.6 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
C52' C51' Si3 122(2) . . ?
C52' C51' H51C 106.8 . . ?
Si3 C51' H51C 106.8 . . ?
C52' C51' H51D 106.8 . . ?
Si3 C51' H51D 106.8 . . ?
H51C C51' H51D 106.7 . . ?
C53' C52' C51' 120(3) . . ?
C53' C52' H52' 119.9 . . ?
C51' C52' H52' 119.9 . . ?
C52' C53' H53C 120.0 . . ?
C52' C53' H53D 120.0 . . ?
H53C C53' H53D 120.0 . . ?
C59 C54 C55 117.4(5) . . ?
C59 C54 C20 121.2(6) . . ?
C55 C54 C20 121.3(6) . . ?
C54 C55 C56 120.5(6) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C57 C56 C55 122.7(6) . . ?
C57 C56 H56 118.7 . . ?
C55 C56 H56 118.7 . . ?
C56 C57 C58 116.7(5) . . ?
C56 C57 Si4 121.7(5) . . ?
C58 C57 Si4 121.6(5) . . ?
C57 C58 C59 120.7(6) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 H58 119.6 . . ?
C54 C59 C58 122.0(6) . . ?
C54 C59 H59 119.0 . . ?
C58 C59 H59 119.0 . . ?
C61 Si4 C60 111.6(3) . . ?
C61 Si4 C57 110.4(3) . . ?
C60 Si4 C57 108.2(3) . . ?
C61 Si4 C62 109.5(4) . . ?
C60 Si4 C62 108.4(4) . . ?
C57 Si4 C62 108.7(3) . . ?
Si4 C60 H60A 109.5 . . ?
Si4 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Si4 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si4 C61 H61A 109.5 . . ?
Si4 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
Si4 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 Si4 115.1(6) . . ?
C63 C62 H62A 108.5 . . ?
Si4 C62 H62A 108.5 . . ?
C63 C62 H62B 108.5 . . ?
Si4 C62 H62B 108.5 . . ?
H62A C62 H62B 107.5 . . ?
C64 C63 C62 135.3(13) . . ?
C64 C63 H63 112.3 . . ?
C62 C63 H63 112.3 . . ?
C63 C64 H64A 120.0 . . ?
C63 C64 H64B 120.0 . . ?
H64A C64 H64B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Zn1 N1 C4 -178.2(4) . . . . ?
N3 Zn1 N1 C4 103(4) . . . . ?
N2 Zn1 N1 C4 0.4(6) . . . . ?
N4 Zn1 N1 C1 -1.6(6) . . . . ?
N3 Zn1 N1 C1 -80(4) . . . . ?
N2 Zn1 N1 C1 177.1(5) . . . . ?
C4 N1 C1 C20 177.3(6) . . . . ?
Zn1 N1 C1 C20 0.1(9) . . . . ?
C4 N1 C1 C2 0.3(7) . . . . ?
Zn1 N1 C1 C2 -176.8(4) . . . . ?
N1 C1 C2 C3 -1.3(8) . . . . ?
C20 C1 C2 C3 -178.3(7) . . . . ?
C1 C2 C3 C4 1.7(8) . . . . ?
C1 N1 C4 C5 -179.6(6) . . . . ?
Zn1 N1 C4 C5 -2.4(9) . . . . ?
C1 N1 C4 C3 0.7(7) . . . . ?
Zn1 N1 C4 C3 177.9(4) . . . . ?
C2 C3 C4 N1 -1.6(7) . . . . ?
C2 C3 C4 C5 178.7(6) . . . . ?
N1 C4 C5 C6 1.3(11) . . . . ?
C3 C4 C5 C6 -179.0(6) . . . . ?
N1 C4 C5 C21 -177.7(5) . . . . ?
C3 C4 C5 C21 2.0(10) . . . . ?
N4 Zn1 N2 C9 -103(6) . . . . ?
N3 Zn1 N2 C9 0.1(6) . . . . ?
N1 Zn1 N2 C9 178.0(5) . . . . ?
N4 Zn1 N2 C6 82(7) . . . . ?
N3 Zn1 N2 C6 -175.1(5) . . . . ?
N1 Zn1 N2 C6 2.8(6) . . . . ?
C9 N2 C6 C5 179.5(6) . . . . ?
Zn1 N2 C6 C5 -4.5(9) . . . . ?
C9 N2 C6 C7 -0.8(7) . . . . ?
Zn1 N2 C6 C7 175.1(4) . . . . ?
C4 C5 C6 N2 2.4(10) . . . . ?
C21 C5 C6 N2 -178.6(6) . . . . ?
C4 C5 C6 C7 -177.2(6) . . . . ?
C21 C5 C6 C7 1.8(9) . . . . ?
N2 C6 C7 C8 -0.2(8) . . . . ?
C5 C6 C7 C8 179.4(7) . . . . ?
C6 C7 C8 C9 1.1(8) . . . . ?
C6 N2 C9 C10 177.4(6) . . . . ?
Zn1 N2 C9 C10 1.5(10) . . . . ?
C6 N2 C9 C8 1.5(7) . . . . ?
Zn1 N2 C9 C8 -174.5(5) . . . . ?
C7 C8 C9 N2 -1.7(8) . . . . ?
C7 C8 C9 C10 -177.6(7) . . . . ?
N2 C9 C10 C11 -1.0(11) . . . . ?
C8 C9 C10 C11 174.3(6) . . . . ?
N2 C9 C10 C32 -179.4(6) . . . . ?
C8 C9 C10 C32 -4.1(10) . . . . ?
N4 Zn1 N3 C11 176.2(5) . . . . ?
N1 Zn1 N3 C11 -105(4) . . . . ?
N2 Zn1 N3 C11 -2.5(6) . . . . ?
N4 Zn1 N3 C14 1.5(6) . . . . ?
N1 Zn1 N3 C14 80(4) . . . . ?
N2 Zn1 N3 C14 -177.2(5) . . . . ?
C14 N3 C11 C10 179.2(6) . . . . ?
Zn1 N3 C11 C10 3.6(9) . . . . ?
C14 N3 C11 C12 -0.5(7) . . . . ?
Zn1 N3 C11 C12 -176.1(4) . . . . ?
C9 C10 C11 N3 -1.8(11) . . . . ?
C32 C10 C11 N3 176.6(6) . . . . ?
C9 C10 C11 C12 177.9(7) . . . . ?
C32 C10 C11 C12 -3.7(10) . . . . ?
N3 C11 C12 C13 0.5(8) . . . . ?
C10 C11 C12 C13 -179.3(7) . . . . ?
C11 C12 C13 C14 -0.2(8) . . . . ?
C11 N3 C14 C15 -177.5(7) . . . . ?
Zn1 N3 C14 C15 -1.9(10) . . . . ?
C11 N3 C14 C13 0.4(7) . . . . ?
Zn1 N3 C14 C13 176.0(5) . . . . ?
C12 C13 C14 N3 -0.1(8) . . . . ?
C12 C13 C14 C15 177.8(7) . . . . ?
N3 C14 C15 C16 1.0(12) . . . . ?
C13 C14 C15 C16 -176.6(6) . . . . ?
N3 C14 C15 C43 -180.0(6) . . . . ?
C13 C14 C15 C43 2.5(11) . . . . ?
N3 Zn1 N4 C19 -179.9(5) . . . . ?
N1 Zn1 N4 C19 2.2(6) . . . . ?
N2 Zn1 N4 C19 -77(6) . . . . ?
N3 Zn1 N4 C16 -0.5(6) . . . . ?
N1 Zn1 N4 C16 -178.5(5) . . . . ?
N2 Zn1 N4 C16 102(6) . . . . ?
C19 N4 C16 C15 179.4(6) . . . . ?
Zn1 N4 C16 C15 -0.1(9) . . . . ?
C19 N4 C16 C17 -0.2(7) . . . . ?
Zn1 N4 C16 C17 -179.7(4) . . . . ?
C14 C15 C16 N4 0.1(11) . . . . ?
C43 C15 C16 N4 -179.0(6) . . . . ?
C14 C15 C16 C17 179.6(7) . . . . ?
C43 C15 C16 C17 0.6(10) . . . . ?
N4 C16 C17 C18 -0.7(8) . . . . ?
C15 C16 C17 C18 179.7(7) . . . . ?
C16 C17 C18 C19 1.2(8) . . . . ?
C16 N4 C19 C20 179.1(7) . . . . ?
Zn1 N4 C19 C20 -1.4(10) . . . . ?
C16 N4 C19 C18 0.9(7) . . . . ?
Zn1 N4 C19 C18 -179.6(5) . . . . ?
C17 C18 C19 N4 -1.4(8) . . . . ?
C17 C18 C19 C20 -179.6(7) . . . . ?
N4 C19 C20 C1 -0.9(12) . . . . ?
C18 C19 C20 C1 177.1(6) . . . . ?
N4 C19 C20 C54 178.2(6) . . . . ?
C18 C19 C20 C54 -3.9(11) . . . . ?
N1 C1 C20 C19 1.5(11) . . . . ?
C2 C1 C20 C19 178.0(7) . . . . ?
N1 C1 C20 C54 -177.5(6) . . . . ?
C2 C1 C20 C54 -1.0(10) . . . . ?
C4 C5 C21 C22 78.8(8) . . . . ?
C6 C5 C21 C22 -100.3(7) . . . . ?
C4 C5 C21 C26 -101.7(7) . . . . ?
C6 C5 C21 C26 79.2(7) . . . . ?
C26 C21 C22 C23 3.7(9) . . . . ?
C5 C21 C22 C23 -176.7(5) . . . . ?
C21 C22 C23 C24 -0.3(10) . . . . ?
C22 C23 C24 C25 -1.4(9) . . . . ?
C22 C23 C24 Si1 176.7(5) . . . . ?
C23 C24 C25 C26 -0.5(10) . . . . ?
Si1 C24 C25 C26 -178.6(6) . . . . ?
C22 C21 C26 C25 -5.6(10) . . . . ?
C5 C21 C26 C25 174.8(6) . . . . ?
C24 C25 C26 C21 4.1(12) . . . . ?
C25 C24 Si1 C28 20.9(6) . . . . ?
C23 C24 Si1 C28 -157.1(5) . . . . ?
C25 C24 Si1 C27 141.2(6) . . . . ?
C23 C24 Si1 C27 -36.8(6) . . . . ?
C25 C24 Si1 C29 -99.8(6) . . . . ?
C23 C24 Si1 C29 82.2(6) . . . . ?
C28 Si1 C29 C30 57.6(8) . . . . ?
C27 Si1 C29 C30 -62.6(8) . . . . ?
C24 Si1 C29 C30 178.3(7) . . . . ?
Si1 C29 C30 C31 -112.1(11) . . . . ?
C9 C10 C32 C33 -78.0(8) . . . . ?
C11 C10 C32 C33 103.4(7) . . . . ?
C9 C10 C32 C37 102.3(7) . . . . ?
C11 C10 C32 C37 -76.2(8) . . . . ?
C37 C32 C33 C34 -3.0(9) . . . . ?
C10 C32 C33 C34 177.3(5) . . . . ?
C32 C33 C34 C35 -1.5(10) . . . . ?
C33 C34 C35 C36 3.7(9) . . . . ?
C33 C34 C35 Si2 -175.7(5) . . . . ?
C34 C35 C36 C37 -1.4(10) . . . . ?
Si2 C35 C36 C37 177.9(6) . . . . ?
C33 C32 C37 C36 5.2(10) . . . . ?
C10 C32 C37 C36 -175.2(6) . . . . ?
C35 C36 C37 C32 -3.0(11) . . . . ?
C34 C35 Si2 C40 -85.9(16) . . . . ?
C36 C35 Si2 C40 94.8(16) . . . . ?
C34 C35 Si2 C39' 9.9(11) . . . . ?
C36 C35 Si2 C39' -169.4(10) . . . . ?
C34 C35 Si2 C38' 133.5(13) . . . . ?
C36 C35 Si2 C38' -45.8(13) . . . . ?
C34 C35 Si2 C39 26.4(17) . . . . ?
C36 C35 Si2 C39 -152.9(16) . . . . ?
C34 C35 Si2 C38 142(2) . . . . ?
C36 C35 Si2 C38 -38(2) . . . . ?
C34 C35 Si2 C40' -106.1(11) . . . . ?
C36 C35 Si2 C40' 74.6(11) . . . . ?
C39' Si2 C40 C41 59(3) . . . . ?
C38' Si2 C40 C41 -59(4) . . . . ?
C39 Si2 C40 C41 62(3) . . . . ?
C35 Si2 C40 C41 172(2) . . . . ?
C38 Si2 C40 C41 -55(3) . . . . ?
C40' Si2 C40 C41 -98(5) . . . . ?
Si2 C40 C41 C42 119(4) . . . . ?
C40 Si2 C40' C41' 101(4) . . . . ?
C39' Si2 C40' C41' 76.4(18) . . . . ?
C38' Si2 C40' C41' -46(2) . . . . ?
C39 Si2 C40' C41' 77(3) . . . . ?
C35 Si2 C40' C41' -163.0(14) . . . . ?
C38 Si2 C40' C41' -40(3) . . . . ?
Si2 C40' C41' C42' -109(3) . . . . ?
C14 C15 C43 C44 -85.4(9) . . . . ?
C16 C15 C43 C44 93.7(8) . . . . ?
C14 C15 C43 C48 91.2(8) . . . . ?
C16 C15 C43 C48 -89.7(7) . . . . ?
C48 C43 C44 C45 -1.9(11) . . . . ?
C15 C43 C44 C45 174.8(7) . . . . ?
C43 C44 C45 C46 0.9(14) . . . . ?
C44 C45 C46 C47 1.5(11) . . . . ?
C44 C45 C46 Si3 -177.4(7) . . . . ?
C45 C46 C47 C48 -2.9(9) . . . . ?
Si3 C46 C47 C48 176.0(5) . . . . ?
C44 C43 C48 C47 0.5(9) . . . . ?
C15 C43 C48 C47 -176.3(6) . . . . ?
C46 C47 C48 C43 2.0(11) . . . . ?
C45 C46 Si3 C49 151.3(11) . . . . ?
C47 C46 Si3 C49 -27.5(11) . . . . ?
C45 C46 Si3 C49' 163(3) . . . . ?
C47 C46 Si3 C49' -16(3) . . . . ?
C45 C46 Si3 C51' -77.4(19) . . . . ?
C47 C46 Si3 C51' 103.7(19) . . . . ?
C45 C46 Si3 C50' 25(3) . . . . ?
C47 C46 Si3 C50' -154(3) . . . . ?
C45 C46 Si3 C50 38.9(12) . . . . ?
C47 C46 Si3 C50 -140.0(12) . . . . ?
C45 C46 Si3 C51 -84.4(10) . . . . ?
C47 C46 Si3 C51 96.7(9) . . . . ?
C49 Si3 C51 C52 -63(2) . . . . ?
C49' Si3 C51 C52 -69(4) . . . . ?
C51' Si3 C51 C52 97(22) . . . . ?
C46 Si3 C51 C52 174.5(14) . . . . ?
C50' Si3 C51 C52 64(3) . . . . ?
C50 Si3 C51 C52 54.3(19) . . . . ?
Si3 C51 C52 C53 118(2) . . . . ?
C49 Si3 C51' C52' 2(6) . . . . ?
C49' Si3 C51' C52' -3(7) . . . . ?
C46 Si3 C51' C52' -123(4) . . . . ?
C50' Si3 C51' C52' 129(5) . . . . ?
C50 Si3 C51' C52' 121(4) . . . . ?
C51 Si3 C51' C52' -19(17) . . . . ?
Si3 C51' C52' C53' -50(6) . . . . ?
C19 C20 C54 C59 -78.6(8) . . . . ?
C1 C20 C54 C59 100.5(7) . . . . ?
C19 C20 C54 C55 99.2(8) . . . . ?
C1 C20 C54 C55 -81.7(8) . . . . ?
C59 C54 C55 C56 0.1(10) . . . . ?
C20 C54 C55 C56 -177.7(6) . . . . ?
C54 C55 C56 C57 2.2(12) . . . . ?
C55 C56 C57 C58 -2.8(10) . . . . ?
C55 C56 C57 Si4 175.5(6) . . . . ?
C56 C57 C58 C59 1.3(9) . . . . ?
Si4 C57 C58 C59 -177.0(5) . . . . ?
C55 C54 C59 C58 -1.6(9) . . . . ?
C20 C54 C59 C58 176.2(6) . . . . ?
C57 C58 C59 C54 1.0(11) . . . . ?
C56 C57 Si4 C61 -28.3(6) . . . . ?
C58 C57 Si4 C61 149.9(5) . . . . ?
C56 C57 Si4 C60 -150.7(6) . . . . ?
C58 C57 Si4 C60 27.6(6) . . . . ?
C56 C57 Si4 C62 91.8(7) . . . . ?
C58 C57 Si4 C62 -90.0(6) . . . . ?
C61 Si4 C62 C63 -64.4(8) . . . . ?
C60 Si4 C62 C63 57.6(8) . . . . ?
C57 Si4 C62 C63 175.0(7) . . . . ?
Si4 C62 C63 C64 113.2(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.053
_database_code_depnum_ccdc_archive 'CCDC 976301'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_zak5xpr

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C64 H70 N4 Si4), C H2 Cl2'
_chemical_formula_sum            'C257 H282 Cl2 N16 Si16'
_chemical_formula_weight         4115.33

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P4(3)
_symmetry_space_group_name_Hall  'P 4cw'

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

_cell_length_a                   17.654(8)
_cell_length_b                   17.654(8)
_cell_length_c                   19.697(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6139(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    4812
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      24.13

_exptl_crystal_description       block
_exptl_crystal_colour            brown-violett
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2194
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.552885
_exptl_absorpt_correction_T_max  0.99999
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      183(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 Smart CCD 1k'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  10
_diffrn_standards_decay_%        0
_diffrn_reflns_number            25129
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_sigmaI/netI    0.1025
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10766
_reflns_number_gt                6065
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Smart
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0639P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.45(16)
_refine_ls_number_reflns         10766
_refine_ls_number_parameters     745
_refine_ls_number_restraints     179
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1434
_refine_ls_wR_factor_gt          0.1231
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_restrained_S_all      0.905
_refine_ls_shift/su_max          0.019
_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
N1 N 0.81509(17) 0.11961(18) 0.1546(2) 0.0312(9) Uani 1 1 d . . .
H1N H 0.7935 0.1643 0.1507 0.037 Uiso 1 1 calc R . .
N2 N 0.65942(17) 0.17412(18) 0.15438(19) 0.0329(9) Uani 1 1 d . . .
N3 N 0.71292(16) 0.33193(17) 0.15416(18) 0.0319(8) Uani 1 1 d . . .
H3N H 0.7346 0.2871 0.1554 0.038 Uiso 1 1 calc R . .
N4 N 0.86799(17) 0.27757(17) 0.16126(18) 0.0308(9) Uani 1 1 d . . .
C1 C 0.9485(2) 0.1611(2) 0.1624(2) 0.0300(10) Uani 1 1 d . . .
C2 C 0.8911(2) 0.1064(2) 0.1606(2) 0.0302(10) Uani 1 1 d . . .
C3 C 0.9033(2) 0.0255(2) 0.1658(2) 0.0378(11) Uani 1 1 d . . .
H3 H 0.9506 0.0005 0.1704 0.045 Uiso 1 1 calc R . .
C4 C 0.8338(2) -0.0078(2) 0.1627(2) 0.0365(11) Uani 1 1 d . . .
H4 H 0.8239 -0.0607 0.1647 0.044 Uiso 1 1 calc R . .
C5 C 0.7782(2) 0.0510(2) 0.1557(2) 0.0309(10) Uani 1 1 d . . .
C6 C 0.7001(2) 0.0395(2) 0.1518(2) 0.0326(10) Uani 1 1 d . . .
C7 C 0.6447(2) 0.0972(2) 0.1507(2) 0.0344(10) Uani 1 1 d . . .
C8 C 0.5633(2) 0.0854(2) 0.1466(3) 0.0409(11) Uani 1 1 d . . .
H8 H 0.5378 0.0381 0.1442 0.049 Uiso 1 1 calc R . .
C9 C 0.5309(2) 0.1551(2) 0.1469(3) 0.0408(11) Uani 1 1 d . . .
H9 H 0.4782 0.1654 0.1442 0.049 Uiso 1 1 calc R . .
C10 C 0.5901(2) 0.2106(2) 0.1518(2) 0.0335(10) Uani 1 1 d . . .
C11 C 0.5786(2) 0.2898(2) 0.1520(2) 0.0320(10) Uani 1 1 d . . .
C12 C 0.6366(2) 0.3451(2) 0.1518(2) 0.0318(10) Uani 1 1 d . . .
C13 C 0.6242(2) 0.4254(2) 0.1523(3) 0.0397(11) Uani 1 1 d . . .
H13 H 0.5764 0.4500 0.1519 0.048 Uiso 1 1 calc R . .
C14 C 0.6929(2) 0.4603(2) 0.1535(3) 0.0386(11) Uani 1 1 d . . .
H14 H 0.7019 0.5133 0.1537 0.046 Uiso 1 1 calc R . .
C15 C 0.7501(2) 0.4003(2) 0.1544(2) 0.0328(10) Uani 1 1 d . . .
C16 C 0.8282(2) 0.4126(2) 0.1568(2) 0.0306(10) Uani 1 1 d . . .
C17 C 0.8832(2) 0.3548(2) 0.1593(2) 0.0317(11) Uani 1 1 d . . .
C18 C 0.9644(2) 0.3661(2) 0.1598(2) 0.0369(11) Uani 1 1 d . . .
H18 H 0.9899 0.4135 0.1595 0.044 Uiso 1 1 calc R . .
C19 C 0.9971(2) 0.2970(2) 0.1609(2) 0.0370(11) Uani 1 1 d . . .
H19 H 1.0499 0.2868 0.1609 0.044 Uiso 1 1 calc R . .
C20 C 0.9365(2) 0.2410(2) 0.1621(2) 0.0302(10) Uani 1 1 d . . .
Si1 Si 1.29028(6) 0.07308(7) 0.16853(7) 0.0376(3) Uani 1 1 d . . .
Si2 Si 0.60634(7) -0.30097(7) 0.15516(9) 0.0555(4) Uani 1 1 d . . .
Si3 Si 0.23690(7) 0.37726(7) 0.14633(8) 0.0445(3) Uani 1 1 d . . .
Si4 Si 0.92381(7) 0.75279(7) 0.14871(8) 0.0445(3) Uani 1 1 d . . .
C21 C 1.0295(2) 0.1353(2) 0.1654(2) 0.0303(10) Uani 1 1 d . . .
C22 C 1.0654(3) 0.1074(3) 0.1074(2) 0.0482(13) Uani 1 1 d . . .
H22 H 1.0370 0.1004 0.0669 0.058 Uiso 1 1 calc R . .
C23 C 1.1424(2) 0.0898(3) 0.1081(2) 0.0486(13) Uani 1 1 d . . .
H23 H 1.1659 0.0733 0.0673 0.058 Uiso 1 1 calc R . .
C24 C 1.1858(2) 0.0955(2) 0.1670(2) 0.0317(10) Uani 1 1 d . . .
C25 C 1.1488(2) 0.1204(2) 0.2254(2) 0.0410(11) Uani 1 1 d . . .
H25 H 1.1764 0.1243 0.2667 0.049 Uiso 1 1 calc R . .
C26 C 1.0714(2) 0.1399(2) 0.2248(2) 0.0405(12) Uani 1 1 d . . .
H26 H 1.0476 0.1563 0.2655 0.049 Uiso 1 1 calc R . .
C27 C 0.6726(2) -0.0420(2) 0.1514(2) 0.0330(10) Uani 1 1 d . . .
C28 C 0.6455(3) -0.0751(3) 0.2095(3) 0.0510(13) Uani 1 1 d . A .
H28 H 0.6404 -0.0458 0.2497 0.061 Uiso 1 1 calc R . .
C29 C 0.6252(3) -0.1518(3) 0.2101(3) 0.0538(14) Uani 1 1 d . . .
H29 H 0.6074 -0.1739 0.2511 0.065 Uiso 1 1 calc R A .
C30 C 0.6305(2) -0.1969(2) 0.1518(3) 0.0413(11) Uani 1 1 d . A .
C31 C 0.6549(3) -0.1607(3) 0.0940(2) 0.0480(13) Uani 1 1 d . . .
H31 H 0.6570 -0.1887 0.0529 0.058 Uiso 1 1 calc R A .
C32 C 0.6766(3) -0.0849(3) 0.0931(3) 0.0466(13) Uani 1 1 d . A .
H32 H 0.6942 -0.0627 0.0521 0.056 Uiso 1 1 calc R . .
C33 C 0.4977(2) 0.3169(2) 0.1501(2) 0.0324(10) Uani 1 1 d . . .
C34 C 0.4595(3) 0.3251(3) 0.0902(3) 0.0666(16) Uani 1 1 d . . .
H34 H 0.4857 0.3175 0.0486 0.080 Uiso 1 1 calc R . .
C35 C 0.3827(3) 0.3446(3) 0.0889(3) 0.0656(17) Uani 1 1 d . . .
H35 H 0.3579 0.3504 0.0464 0.079 Uiso 1 1 calc R . .
C36 C 0.3411(2) 0.3557(2) 0.1493(2) 0.0383(10) Uani 1 1 d . . .
C37 C 0.3818(3) 0.3488(3) 0.2091(3) 0.0496(14) Uani 1 1 d . . .
H37 H 0.3566 0.3579 0.2510 0.059 Uiso 1 1 calc R . .
C38 C 0.4583(2) 0.3292(3) 0.2106(2) 0.0465(12) Uani 1 1 d . . .
H38 H 0.4837 0.3243 0.2529 0.056 Uiso 1 1 calc R . .
C39 C 0.8558(2) 0.4931(2) 0.1543(3) 0.0351(11) Uani 1 1 d . . .
C40 C 0.8533(3) 0.5338(3) 0.0945(2) 0.0502(13) Uani 1 1 d . . .
H40 H 0.8366 0.5097 0.0541 0.060 Uiso 1 1 calc R . .
C41 C 0.8752(3) 0.6108(3) 0.0926(3) 0.0484(13) Uani 1 1 d . . .
H41 H 0.8739 0.6373 0.0507 0.058 Uiso 1 1 calc R . .
C42 C 0.8989(2) 0.6487(2) 0.1510(2) 0.0381(10) Uani 1 1 d . . .
C43 C 0.9020(3) 0.6058(3) 0.2101(3) 0.0541(14) Uani 1 1 d . . .
H43 H 0.9199 0.6292 0.2505 0.065 Uiso 1 1 calc R . .
C44 C 0.8802(3) 0.5299(2) 0.2127(3) 0.0493(13) Uani 1 1 d . . .
H44 H 0.8820 0.5033 0.2546 0.059 Uiso 1 1 calc R . .
C45 C 1.3381(3) 0.1381(3) 0.2297(3) 0.0608(15) Uani 1 1 d . . .
H45A H 1.3317 0.1906 0.2146 0.091 Uiso 1 1 calc R . .
H45B H 1.3922 0.1259 0.2319 0.091 Uiso 1 1 calc R . .
H45C H 1.3155 0.1320 0.2748 0.091 Uiso 1 1 calc R . .
C46 C 1.3313(3) 0.0860(3) 0.0816(2) 0.0529(13) Uani 1 1 d . . .
H46A H 1.3062 0.0515 0.0498 0.079 Uiso 1 1 calc R . .
H46B H 1.3857 0.0749 0.0828 0.079 Uiso 1 1 calc R . .
H46C H 1.3236 0.1384 0.0668 0.079 Uiso 1 1 calc R . .
C47 C 1.3045(3) -0.0281(3) 0.1967(3) 0.0622(16) Uani 1 1 d . . .
H47A H 1.2820 -0.0347 0.2424 0.075 Uiso 1 1 calc R . .
H47B H 1.2772 -0.0621 0.1651 0.075 Uiso 1 1 calc R . .
C48 C 1.3859(3) -0.0511(3) 0.1992(3) 0.0745(18) Uani 1 1 d . . .
H48 H 1.4161 -0.0289 0.2339 0.089 Uiso 1 1 calc R . .
C49 C 1.4202(4) -0.0993(4) 0.1578(4) 0.109(3) Uani 1 1 d . . .
H49A H 1.3925 -0.1230 0.1223 0.131 Uiso 1 1 calc R . .
H49B H 1.4725 -0.1103 0.1636 0.131 Uiso 1 1 calc R . .
C50 C 0.6486(5) -0.3432(3) 0.2326(3) 0.141(4) Uani 1 1 d . A .
H50A H 0.6478 -0.3986 0.2288 0.212 Uiso 1 1 calc R . .
H50B H 0.6192 -0.3276 0.2724 0.212 Uiso 1 1 calc R . .
H50C H 0.7010 -0.3258 0.2374 0.212 Uiso 1 1 calc R . .
C51 C 0.6440(4) -0.3487(3) 0.0805(3) 0.091(2) Uani 1 1 d . A .
H51A H 0.6265 -0.4014 0.0798 0.136 Uiso 1 1 calc R . .
H51B H 0.6995 -0.3477 0.0819 0.136 Uiso 1 1 calc R . .
H51C H 0.6264 -0.3227 0.0394 0.136 Uiso 1 1 calc R . .
C52 C 0.4997(15) -0.3121(12) 0.134(2) 0.064(4) Uani 0.259(4) 1 d PDU A 1
H52A H 0.4697 -0.2866 0.1698 0.077 Uiso 0.259(4) 1 calc PR A 1
H52B H 0.4891 -0.2861 0.0906 0.077 Uiso 0.259(4) 1 calc PR A 1
C53 C 0.4744(14) -0.3924(12) 0.1286(16) 0.066(3) Uani 0.259(4) 1 d PDU A 1
H53 H 0.4744 -0.4120 0.0837 0.079 Uiso 0.259(4) 1 calc PR A 1
C54 C 0.451(2) -0.4422(17) 0.1767(17) 0.072(5) Uani 0.259(4) 1 d PDU A 1
H54A H 0.4497 -0.4273 0.2230 0.086 Uiso 0.259(4) 1 calc PR A 1
H54B H 0.4370 -0.4921 0.1641 0.086 Uiso 0.259(4) 1 calc PR A 1
C52' C 0.5068(19) -0.3144(18) 0.1026(18) 0.063(4) Uani 0.198(9) 1 d PU A 2
H52C H 0.4650 -0.2903 0.1283 0.076 Uiso 0.198(9) 1 calc PR A 2
H52D H 0.5109 -0.2887 0.0581 0.076 Uiso 0.198(9) 1 calc PR A 2
C53' C 0.4884(17) -0.3980(16) 0.0914(18) 0.064(4) Uani 0.198(9) 1 d PU A 2
H53' H 0.5056 -0.4173 0.0491 0.077 Uiso 0.198(9) 1 calc PR A 2
C54' C 0.457(2) -0.443(2) 0.125(2) 0.067(5) Uani 0.198(9) 1 d PU A 2
H54C H 0.4382 -0.4285 0.1682 0.080 Uiso 0.198(9) 1 calc PR A 2
H54D H 0.4512 -0.4930 0.1091 0.080 Uiso 0.198(9) 1 calc PR A 2
C52" C 0.5028(6) -0.3105(5) 0.1802(7) 0.061(3) Uani 0.543(9) 1 d PDU A 3
H52E H 0.4935 -0.2802 0.2217 0.073 Uiso 0.543(9) 1 calc PR A 3
H52F H 0.4708 -0.2895 0.1435 0.073 Uiso 0.543(9) 1 calc PR A 3
C53" C 0.4803(5) -0.3902(5) 0.1931(6) 0.064(3) Uani 0.543(9) 1 d PDU A 3
H53" H 0.4965 -0.4120 0.2347 0.077 Uiso 0.543(9) 1 calc PR A 3
C54" C 0.4390(9) -0.4348(10) 0.1514(8) 0.067(4) Uani 0.543(9) 1 d PDU A 3
H54E H 0.4214 -0.4156 0.1092 0.080 Uiso 0.543(9) 1 calc PR A 3
H54F H 0.4275 -0.4854 0.1643 0.080 Uiso 0.543(9) 1 calc PR A 3
C55 C 0.1934(3) 0.3207(3) 0.0772(3) 0.0718(16) Uani 1 1 d . . .
H55A H 0.1937 0.2670 0.0898 0.108 Uiso 1 1 calc R . .
H55B H 0.2224 0.3277 0.0353 0.108 Uiso 1 1 calc R . .
H55C H 0.1411 0.3374 0.0701 0.108 Uiso 1 1 calc R . .
C56 C 0.1924(3) 0.3542(3) 0.2290(3) 0.0604(14) Uani 1 1 d . . .
H56A H 0.1392 0.3700 0.2284 0.091 Uiso 1 1 calc R . .
H56B H 0.2192 0.3809 0.2654 0.091 Uiso 1 1 calc R . .
H56C H 0.1953 0.2994 0.2369 0.091 Uiso 1 1 calc R . .
C57 C 0.2243(3) 0.4821(3) 0.1281(4) 0.087(2) Uani 1 1 d . . .
H57A H 0.2476 0.5115 0.1655 0.105 Uiso 1 1 calc R . .
H57B H 0.2517 0.4948 0.0858 0.105 Uiso 1 1 calc R . .
C58 C 0.1446(4) 0.5053(4) 0.1209(5) 0.110(3) Uani 1 1 d . . .
H58 H 0.1224 0.4852 0.0808 0.132 Uiso 1 1 calc R . .
C59 C 0.1016(4) 0.5420(4) 0.1517(5) 0.130(4) Uani 1 1 d . . .
H59A H 0.1168 0.5654 0.1929 0.156 Uiso 1 1 calc R . .
H59B H 0.0513 0.5485 0.1354 0.156 Uiso 1 1 calc R . .
C60 C 0.8683(3) 0.7990(3) 0.0806(3) 0.0625(15) Uani 1 1 d . . .
H60A H 0.8148 0.8012 0.0939 0.094 Uiso 1 1 calc R . .
H60B H 0.8733 0.7698 0.0385 0.094 Uiso 1 1 calc R . .
H60C H 0.8874 0.8505 0.0733 0.094 Uiso 1 1 calc R . .
C61 C 0.9047(3) 0.7967(3) 0.2330(3) 0.0615(15) Uani 1 1 d . . .
H61A H 0.9252 0.8483 0.2338 0.092 Uiso 1 1 calc R . .
H61B H 0.9288 0.7665 0.2687 0.092 Uiso 1 1 calc R . .
H61C H 0.8499 0.7985 0.2409 0.092 Uiso 1 1 calc R . .
C62 C 1.0286(3) 0.7637(3) 0.1293(3) 0.081(2) Uani 1 1 d . . .
H62A H 1.0582 0.7393 0.1660 0.097 Uiso 1 1 calc R . .
H62B H 1.0402 0.7368 0.0865 0.097 Uiso 1 1 calc R . .
C63 C 1.0528(3) 0.8438(3) 0.1229(3) 0.080(2) Uani 1 1 d . . .
H63 H 1.0329 0.8708 0.0852 0.096 Uiso 1 1 calc R . .
C64 C 1.0967(4) 0.8805(4) 0.1616(4) 0.110(3) Uani 1 1 d . . .
H64A H 1.1184 0.8565 0.2001 0.132 Uiso 1 1 calc R . .
H64B H 1.1081 0.9320 0.1520 0.132 Uiso 1 1 calc R . .
Cl1 Cl 1.2336(6) 0.6900(6) 0.1929(8) 0.186(5) Uani 0.25 1 d PDU . .
Cl2 Cl 1.3070(7) 0.7723(6) 0.0938(8) 0.204(5) Uani 0.25 1 d PDU . .
C1C C 1.220(2) 0.761(4) 0.132(4) 0.140(8) Uani 0.0647(9) 1 d PDU A 1
H1C1 H 1.1812 0.7448 0.0985 0.168 Uiso 0.0647(9) 1 calc PR A 1
H1C2 H 1.2029 0.8083 0.1538 0.168 Uiso 0.0647(9) 1 calc PR A 1
C1C' C 1.2300(16) 0.7143(18) 0.1086(13) 0.140(8) Uani 0.1853(9) 1 d PDU A 2
H1C3 H 1.1822 0.7413 0.0983 0.168 Uiso 0.1853(9) 1 calc PR A 2
H1C4 H 1.2327 0.6684 0.0797 0.168 Uiso 0.1853(9) 1 calc PR A 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
N1 C2 1.368(4) . ?
N1 C5 1.376(4) . ?
N1 H1N 0.8800 . ?
N2 C10 1.384(5) . ?
N2 C7 1.385(5) . ?
N3 C12 1.369(4) . ?
N3 C15 1.374(5) . ?
N3 H3N 0.8800 . ?
N4 C20 1.371(4) . ?
N4 C17 1.390(5) . ?
C1 C2 1.399(6) . ?
C1 C20 1.427(5) . ?
C1 C21 1.502(5) . ?
C2 C3 1.448(5) . ?
C3 C4 1.361(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.436(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(5) . ?
C6 C7 1.413(6) . ?
C6 C27 1.520(5) . ?
C7 C8 1.454(5) . ?
C8 C9 1.357(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.435(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.414(5) . ?
C11 C12 1.414(5) . ?
C11 C33 1.505(5) . ?
C12 C13 1.435(5) . ?
C13 C14 1.359(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.464(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(5) . ?
C16 C17 1.411(5) . ?
C16 C39 1.503(5) . ?
C17 C18 1.447(5) . ?
C18 C19 1.350(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.457(5) . ?
C19 H19 0.9500 . ?
Si1 C45 1.866(5) . ?
Si1 C46 1.873(5) . ?
Si1 C24 1.886(4) . ?
Si1 C47 1.887(5) . ?
Si2 C51 1.822(6) . ?
Si2 C50 1.854(7) . ?
Si2 C30 1.888(4) . ?
Si2 C52" 1.901(10) . ?
Si2 C52 1.94(3) . ?
Si2 C52' 2.05(3) . ?
Si3 C56 1.853(5) . ?
Si3 C55 1.855(5) . ?
Si3 C36 1.879(4) . ?
Si3 C57 1.899(5) . ?
Si4 C60 1.851(5) . ?
Si4 C61 1.864(5) . ?
Si4 C42 1.890(4) . ?
Si4 C62 1.898(5) . ?
C21 C26 1.386(6) . ?
C21 C22 1.396(6) . ?
C22 C23 1.396(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(6) . ?
C25 C26 1.410(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.372(6) . ?
C27 C32 1.378(6) . ?
C28 C29 1.401(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.401(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(6) . ?
C31 C32 1.392(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.368(6) . ?
C33 C38 1.396(6) . ?
C34 C35 1.400(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.413(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(6) . ?
C37 C38 1.395(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.380(6) . ?
C39 C44 1.390(6) . ?
C40 C41 1.415(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.395(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.390(7) . ?
C43 C44 1.395(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.495(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.326(9) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9500 . ?
C49 H49B 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.490(18) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.35(2) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9500 . ?
C54 H54B 0.9500 . ?
C52' C53' 1.53(4) . ?
C52' H52C 0.9900 . ?
C52' H52D 0.9900 . ?
C53' C54' 1.16(4) . ?
C53' H53' 0.9500 . ?
C54' H54C 0.9500 . ?
C54' H54D 0.9500 . ?
C52" C53" 1.484(11) . ?
C52" H52E 0.9900 . ?
C52" H52F 0.9900 . ?
C53" C54" 1.351(15) . ?
C53" H53" 0.9500 . ?
C54" H54E 0.9500 . ?
C54" H54F 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.472(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.168(9) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9500 . ?
C59 H59B 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.482(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.265(8) . ?
C63 H63 0.9500 . ?
C64 H64A 0.9500 . ?
C64 H64B 0.9500 . ?
Cl1 C1C' 1.717(19) . ?
Cl1 C1C 1.75(2) . ?
Cl2 C1C' 1.728(18) . ?
Cl2 C1C 1.73(2) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
C1C' H1C3 0.9900 . ?
C1C' H1C4 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C5 108.3(3) . . ?
C2 N1 H1N 125.9 . . ?
C5 N1 H1N 125.9 . . ?
C10 N2 C7 106.7(3) . . ?
C12 N3 C15 108.8(3) . . ?
C12 N3 H3N 125.6 . . ?
C15 N3 H3N 125.6 . . ?
C20 N4 C17 107.0(3) . . ?
C2 C1 C20 125.0(4) . . ?
C2 C1 C21 118.7(4) . . ?
C20 C1 C21 116.2(3) . . ?
N1 C2 C1 126.5(4) . . ?
N1 C2 C3 108.6(3) . . ?
C1 C2 C3 124.9(4) . . ?
C4 C3 C2 106.9(4) . . ?
C4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
C3 C4 C5 107.9(4) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
N1 C5 C6 126.5(4) . . ?
N1 C5 C4 108.4(3) . . ?
C6 C5 C4 125.2(4) . . ?
C5 C6 C7 125.6(4) . . ?
C5 C6 C27 117.0(3) . . ?
C7 C6 C27 117.4(3) . . ?
N2 C7 C6 125.1(4) . . ?
N2 C7 C8 109.2(3) . . ?
C6 C7 C8 125.6(4) . . ?
C9 C8 C7 106.6(4) . . ?
C9 C8 H8 126.7 . . ?
C7 C8 H8 126.7 . . ?
C8 C9 C10 108.2(4) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
N2 C10 C11 125.9(3) . . ?
N2 C10 C9 109.2(4) . . ?
C11 C10 C9 124.8(4) . . ?
C12 C11 C10 125.4(4) . . ?
C12 C11 C33 117.9(3) . . ?
C10 C11 C33 116.7(3) . . ?
N3 C12 C11 126.5(3) . . ?
N3 C12 C13 108.5(3) . . ?
C11 C12 C13 124.9(4) . . ?
C14 C13 C12 108.2(4) . . ?
C14 C13 H13 125.9 . . ?
C12 C13 H13 125.9 . . ?
C13 C14 C15 106.8(4) . . ?
C13 C14 H14 126.6 . . ?
C15 C14 H14 126.6 . . ?
N3 C15 C16 127.6(4) . . ?
N3 C15 C14 107.8(3) . . ?
C16 C15 C14 124.7(4) . . ?
C15 C16 C17 124.6(4) . . ?
C15 C16 C39 117.9(3) . . ?
C17 C16 C39 117.5(3) . . ?
N4 C17 C16 125.3(4) . . ?
N4 C17 C18 109.1(3) . . ?
C16 C17 C18 125.6(4) . . ?
C19 C18 C17 107.4(3) . . ?
C19 C18 H18 126.3 . . ?
C17 C18 H18 126.3 . . ?
C18 C19 C20 107.4(4) . . ?
C18 C19 H19 126.3 . . ?
C20 C19 H19 126.3 . . ?
N4 C20 C1 126.6(3) . . ?
N4 C20 C19 109.2(3) . . ?
C1 C20 C19 124.2(4) . . ?
C45 Si1 C46 109.9(2) . . ?
C45 Si1 C24 108.8(2) . . ?
C46 Si1 C24 109.8(2) . . ?
C45 Si1 C47 109.4(3) . . ?
C46 Si1 C47 109.4(2) . . ?
C24 Si1 C47 109.49(19) . . ?
C51 Si2 C50 109.4(3) . . ?
C51 Si2 C30 109.8(2) . . ?
C50 Si2 C30 109.3(3) . . ?
C51 Si2 C52" 121.4(4) . . ?
C50 Si2 C52" 97.9(5) . . ?
C30 Si2 C52" 108.2(3) . . ?
C51 Si2 C52 97.7(11) . . ?
C50 Si2 C52 121.8(10) . . ?
C30 Si2 C52 108.1(7) . . ?
C52" Si2 C52 27.5(10) . . ?
C51 Si2 C52' 81.5(10) . . ?
C50 Si2 C52' 135.4(10) . . ?
C30 Si2 C52' 106.7(9) . . ?
C52" Si2 C52' 45.4(9) . . ?
C52 Si2 C52' 17.9(12) . . ?
C56 Si3 C55 110.5(2) . . ?
C56 Si3 C36 110.0(2) . . ?
C55 Si3 C36 108.6(2) . . ?
C56 Si3 C57 109.3(3) . . ?
C55 Si3 C57 109.8(3) . . ?
C36 Si3 C57 108.6(2) . . ?
C60 Si4 C61 111.5(2) . . ?
C60 Si4 C42 108.8(2) . . ?
C61 Si4 C42 109.9(2) . . ?
C60 Si4 C62 109.0(3) . . ?
C61 Si4 C62 108.3(3) . . ?
C42 Si4 C62 109.3(2) . . ?
C26 C21 C22 118.1(4) . . ?
C26 C21 C1 121.5(4) . . ?
C22 C21 C1 120.4(4) . . ?
C23 C22 C21 120.8(4) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 121.9(4) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C25 116.8(4) . . ?
C23 C24 Si1 122.4(3) . . ?
C25 C24 Si1 120.8(3) . . ?
C24 C25 C26 121.6(4) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C25 120.6(4) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C32 118.7(4) . . ?
C28 C27 C6 120.7(4) . . ?
C32 C27 C6 120.6(4) . . ?
C27 C28 C29 120.5(4) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 121.7(4) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C31 C30 C29 115.9(4) . . ?
C31 C30 Si2 123.6(4) . . ?
C29 C30 Si2 120.6(4) . . ?
C30 C31 C32 123.0(4) . . ?
C30 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
C27 C32 C31 120.2(4) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C38 118.3(4) . . ?
C34 C33 C11 121.5(4) . . ?
C38 C33 C11 120.1(4) . . ?
C33 C34 C35 121.3(5) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C36 121.5(5) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C37 C36 C35 115.8(4) . . ?
C37 C36 Si3 123.5(4) . . ?
C35 C36 Si3 120.7(4) . . ?
C36 C37 C38 122.8(5) . . ?
C36 C37 H37 118.6 . . ?
C38 C37 H37 118.6 . . ?
C37 C38 C33 120.3(4) . . ?
C37 C38 H38 119.9 . . ?
C33 C38 H38 119.9 . . ?
C40 C39 C44 118.2(4) . . ?
C40 C39 C16 120.7(4) . . ?
C44 C39 C16 121.0(4) . . ?
C39 C40 C41 120.9(4) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C40 121.4(4) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C43 C42 C41 116.2(4) . . ?
C43 C42 Si4 122.7(4) . . ?
C41 C42 Si4 121.1(4) . . ?
C42 C43 C44 122.9(5) . . ?
C42 C43 H43 118.6 . . ?
C44 C43 H43 118.6 . . ?
C39 C44 C43 120.3(5) . . ?
C39 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
Si1 C45 H45A 109.5 . . ?
Si1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si1 C46 H46A 109.5 . . ?
Si1 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si1 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 Si1 113.2(3) . . ?
C48 C47 H47A 108.9 . . ?
Si1 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
Si1 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C49 C48 C47 126.4(7) . . ?
C49 C48 H48 116.8 . . ?
C47 C48 H48 116.8 . . ?
C48 C49 H49A 120.0 . . ?
C48 C49 H49B 120.0 . . ?
H49A C49 H49B 120.0 . . ?
Si2 C50 H50A 109.5 . . ?
Si2 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si2 C51 H51A 109.5 . . ?
Si2 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si2 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 Si2 113.8(18) . . ?
C53 C52 H52A 108.8 . . ?
Si2 C52 H52A 108.8 . . ?
C53 C52 H52B 108.8 . . ?
Si2 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
C54 C53 C52 131(2) . . ?
C54 C53 H53 114.4 . . ?
C52 C53 H53 114.4 . . ?
C53 C54 H54A 120.0 . . ?
C53 C54 H54B 120.0 . . ?
H54A C54 H54B 120.0 . . ?
C53' C52' Si2 111(2) . . ?
C53' C52' H52C 109.3 . . ?
Si2 C52' H52C 109.3 . . ?
C53' C52' H52D 109.3 . . ?
Si2 C52' H52D 109.3 . . ?
H52C C52' H52D 108.0 . . ?
C54' C53' C52' 132(4) . . ?
C54' C53' H53' 113.9 . . ?
C52' C53' H53' 113.9 . . ?
C53' C54' H54C 120.0 . . ?
C53' C54' H54D 120.0 . . ?
H54C C54' H54D 120.0 . . ?
C53" C52" Si2 112.7(7) . . ?
C53" C52" H52E 109.1 . . ?
Si2 C52" H52E 109.1 . . ?
C53" C52" H52F 109.1 . . ?
Si2 C52" H52F 109.1 . . ?
H52E C52" H52F 107.8 . . ?
C54" C53" C52" 126.4(12) . . ?
C54" C53" H53" 116.8 . . ?
C52" C53" H53" 116.8 . . ?
C53" C54" H54E 120.0 . . ?
C53" C54" H54F 120.0 . . ?
H54E C54" H54F 120.0 . . ?
Si3 C55 H55A 109.5 . . ?
Si3 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si3 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si3 C56 H56A 109.5 . . ?
Si3 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si3 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 Si3 113.7(4) . . ?
C58 C57 H57A 108.8 . . ?
Si3 C57 H57A 108.8 . . ?
C58 C57 H57B 108.8 . . ?
Si3 C57 H57B 108.8 . . ?
H57A C57 H57B 107.7 . . ?
C59 C58 C57 136.6(10) . . ?
C59 C58 H58 111.7 . . ?
C57 C58 H58 111.7 . . ?
C58 C59 H59A 120.0 . . ?
C58 C59 H59B 120.0 . . ?
H59A C59 H59B 120.0 . . ?
Si4 C60 H60A 109.5 . . ?
Si4 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Si4 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si4 C61 H61A 109.5 . . ?
Si4 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
Si4 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 Si4 113.3(4) . . ?
C63 C62 H62A 108.9 . . ?
Si4 C62 H62A 108.9 . . ?
C63 C62 H62B 108.9 . . ?
Si4 C62 H62B 108.9 . . ?
H62A C62 H62B 107.7 . . ?
C64 C63 C62 127.8(7) . . ?
C64 C63 H63 116.1 . . ?
C62 C63 H63 116.1 . . ?
C63 C64 H64A 120.0 . . ?
C63 C64 H64B 120.0 . . ?
H64A C64 H64B 120.0 . . ?
C1C' Cl1 C1C 32(3) . . ?
C1C' Cl2 C1C 32(3) . . ?
Cl2 C1C Cl1 105.1(16) . . ?
Cl2 C1C H1C1 110.7 . . ?
Cl1 C1C H1C1 110.7 . . ?
Cl2 C1C H1C2 110.7 . . ?
Cl1 C1C H1C2 110.7 . . ?
H1C1 C1C H1C2 108.8 . . ?
Cl1 C1C' Cl2 106.4(15) . . ?
Cl1 C1C' H1C3 110.5 . . ?
Cl2 C1C' H1C3 110.5 . . ?
Cl1 C1C' H1C4 110.5 . . ?
Cl2 C1C' H1C4 110.5 . . ?
H1C3 C1C' H1C4 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C2 C1 -179.3(4) . . . . ?
C5 N1 C2 C3 0.0(5) . . . . ?
C20 C1 C2 N1 3.8(7) . . . . ?
C21 C1 C2 N1 -176.7(4) . . . . ?
C20 C1 C2 C3 -175.4(4) . . . . ?
C21 C1 C2 C3 4.1(6) . . . . ?
N1 C2 C3 C4 0.0(5) . . . . ?
C1 C2 C3 C4 179.4(4) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C2 N1 C5 C6 179.1(4) . . . . ?
C2 N1 C5 C4 -0.1(5) . . . . ?
C3 C4 C5 N1 0.1(5) . . . . ?
C3 C4 C5 C6 -179.1(4) . . . . ?
N1 C5 C6 C7 -4.6(8) . . . . ?
C4 C5 C6 C7 174.4(4) . . . . ?
N1 C5 C6 C27 177.8(4) . . . . ?
C4 C5 C6 C27 -3.2(7) . . . . ?
C10 N2 C7 C6 -179.9(4) . . . . ?
C10 N2 C7 C8 -0.7(5) . . . . ?
C5 C6 C7 N2 -1.0(8) . . . . ?
C27 C6 C7 N2 176.5(4) . . . . ?
C5 C6 C7 C8 180.0(4) . . . . ?
C27 C6 C7 C8 -2.5(7) . . . . ?
N2 C7 C8 C9 0.8(5) . . . . ?
C6 C7 C8 C9 180.0(5) . . . . ?
C7 C8 C9 C10 -0.6(6) . . . . ?
C7 N2 C10 C11 -178.0(4) . . . . ?
C7 N2 C10 C9 0.4(5) . . . . ?
C8 C9 C10 N2 0.2(6) . . . . ?
C8 C9 C10 C11 178.6(5) . . . . ?
N2 C10 C11 C12 3.1(7) . . . . ?
C9 C10 C11 C12 -175.0(5) . . . . ?
N2 C10 C11 C33 -179.0(4) . . . . ?
C9 C10 C11 C33 2.9(7) . . . . ?
C15 N3 C12 C11 -178.7(4) . . . . ?
C15 N3 C12 C13 -1.6(5) . . . . ?
C10 C11 C12 N3 -3.0(7) . . . . ?
C33 C11 C12 N3 179.1(4) . . . . ?
C10 C11 C12 C13 -179.7(5) . . . . ?
C33 C11 C12 C13 2.4(7) . . . . ?
N3 C12 C13 C14 1.3(5) . . . . ?
C11 C12 C13 C14 178.5(5) . . . . ?
C12 C13 C14 C15 -0.5(6) . . . . ?
C12 N3 C15 C16 179.6(5) . . . . ?
C12 N3 C15 C14 1.3(5) . . . . ?
C13 C14 C15 N3 -0.4(5) . . . . ?
C13 C14 C15 C16 -178.9(5) . . . . ?
N3 C15 C16 C17 0.3(8) . . . . ?
C14 C15 C16 C17 178.4(5) . . . . ?
N3 C15 C16 C39 178.1(4) . . . . ?
C14 C15 C16 C39 -3.8(7) . . . . ?
C20 N4 C17 C16 178.9(4) . . . . ?
C20 N4 C17 C18 -0.7(5) . . . . ?
C15 C16 C17 N4 -1.5(7) . . . . ?
C39 C16 C17 N4 -179.4(4) . . . . ?
C15 C16 C17 C18 178.0(4) . . . . ?
C39 C16 C17 C18 0.2(7) . . . . ?
N4 C17 C18 C19 0.9(5) . . . . ?
C16 C17 C18 C19 -178.7(4) . . . . ?
C17 C18 C19 C20 -0.8(5) . . . . ?
C17 N4 C20 C1 -178.4(4) . . . . ?
C17 N4 C20 C19 0.2(5) . . . . ?
C2 C1 C20 N4 1.3(7) . . . . ?
C21 C1 C20 N4 -178.3(4) . . . . ?
C2 C1 C20 C19 -177.2(4) . . . . ?
C21 C1 C20 C19 3.3(6) . . . . ?
C18 C19 C20 N4 0.4(5) . . . . ?
C18 C19 C20 C1 179.0(4) . . . . ?
C2 C1 C21 C26 -105.2(5) . . . . ?
C20 C1 C21 C26 74.4(5) . . . . ?
C2 C1 C21 C22 76.3(5) . . . . ?
C20 C1 C21 C22 -104.1(5) . . . . ?
C26 C21 C22 C23 -4.4(7) . . . . ?
C1 C21 C22 C23 174.2(4) . . . . ?
C21 C22 C23 C24 3.1(7) . . . . ?
C22 C23 C24 C25 -0.4(7) . . . . ?
C22 C23 C24 Si1 -179.2(4) . . . . ?
C45 Si1 C24 C23 145.4(4) . . . . ?
C46 Si1 C24 C23 25.1(4) . . . . ?
C47 Si1 C24 C23 -95.0(4) . . . . ?
C45 Si1 C24 C25 -33.3(4) . . . . ?
C46 Si1 C24 C25 -153.6(3) . . . . ?
C47 Si1 C24 C25 86.3(4) . . . . ?
C23 C24 C25 C26 -0.9(6) . . . . ?
Si1 C24 C25 C26 177.9(3) . . . . ?
C22 C21 C26 C25 3.1(6) . . . . ?
C1 C21 C26 C25 -175.5(4) . . . . ?
C24 C25 C26 C21 -0.5(6) . . . . ?
C5 C6 C27 C28 99.6(5) . . . . ?
C7 C6 C27 C28 -78.1(6) . . . . ?
C5 C6 C27 C32 -78.3(5) . . . . ?
C7 C6 C27 C32 103.9(5) . . . . ?
C32 C27 C28 C29 2.5(7) . . . . ?
C6 C27 C28 C29 -175.4(4) . . . . ?
C27 C28 C29 C30 -1.1(8) . . . . ?
C28 C29 C30 C31 -1.5(7) . . . . ?
C28 C29 C30 Si2 177.6(4) . . . . ?
C51 Si2 C30 C31 15.4(5) . . . . ?
C50 Si2 C30 C31 135.3(5) . . . . ?
C52" Si2 C30 C31 -119.1(6) . . . . ?
C52 Si2 C30 C31 -90.2(12) . . . . ?
C52' Si2 C30 C31 -71.4(11) . . . . ?
C51 Si2 C30 C29 -163.7(4) . . . . ?
C50 Si2 C30 C29 -43.7(5) . . . . ?
C52" Si2 C30 C29 61.9(6) . . . . ?
C52 Si2 C30 C29 90.8(12) . . . . ?
C52' Si2 C30 C29 109.5(11) . . . . ?
C29 C30 C31 C32 2.8(7) . . . . ?
Si2 C30 C31 C32 -176.3(4) . . . . ?
C28 C27 C32 C31 -1.3(7) . . . . ?
C6 C27 C32 C31 176.6(4) . . . . ?
C30 C31 C32 C27 -1.5(7) . . . . ?
C12 C11 C33 C34 92.7(6) . . . . ?
C10 C11 C33 C34 -85.4(6) . . . . ?
C12 C11 C33 C38 -91.7(5) . . . . ?
C10 C11 C33 C38 90.3(5) . . . . ?
C38 C33 C34 C35 -0.7(8) . . . . ?
C11 C33 C34 C35 175.0(5) . . . . ?
C33 C34 C35 C36 -0.7(9) . . . . ?
C34 C35 C36 C37 2.3(7) . . . . ?
C34 C35 C36 Si3 -177.1(4) . . . . ?
C56 Si3 C36 C37 -20.0(4) . . . . ?
C55 Si3 C36 C37 -141.2(4) . . . . ?
C57 Si3 C36 C37 99.5(4) . . . . ?
C56 Si3 C36 C35 159.3(4) . . . . ?
C55 Si3 C36 C35 38.1(5) . . . . ?
C57 Si3 C36 C35 -81.2(5) . . . . ?
C35 C36 C37 C38 -2.5(7) . . . . ?
Si3 C36 C37 C38 176.8(4) . . . . ?
C36 C37 C38 C33 1.2(7) . . . . ?
C34 C33 C38 C37 0.5(7) . . . . ?
C11 C33 C38 C37 -175.2(4) . . . . ?
C15 C16 C39 C40 -73.3(6) . . . . ?
C17 C16 C39 C40 104.7(5) . . . . ?
C15 C16 C39 C44 102.7(5) . . . . ?
C17 C16 C39 C44 -79.3(6) . . . . ?
C44 C39 C40 C41 0.3(7) . . . . ?
C16 C39 C40 C41 176.4(4) . . . . ?
C39 C40 C41 C42 -1.1(7) . . . . ?
C40 C41 C42 C43 2.2(7) . . . . ?
C40 C41 C42 Si4 -177.2(3) . . . . ?
C60 Si4 C42 C43 -150.7(4) . . . . ?
C61 Si4 C42 C43 -28.3(5) . . . . ?
C62 Si4 C42 C43 90.4(4) . . . . ?
C60 Si4 C42 C41 28.7(4) . . . . ?
C61 Si4 C42 C41 151.0(4) . . . . ?
C62 Si4 C42 C41 -90.2(4) . . . . ?
C41 C42 C43 C44 -2.6(7) . . . . ?
Si4 C42 C43 C44 176.8(4) . . . . ?
C40 C39 C44 C43 -0.6(7) . . . . ?
C16 C39 C44 C43 -176.7(4) . . . . ?
C42 C43 C44 C39 1.8(7) . . . . ?
C45 Si1 C47 C48 -61.0(5) . . . . ?
C46 Si1 C47 C48 59.5(5) . . . . ?
C24 Si1 C47 C48 179.8(4) . . . . ?
Si1 C47 C48 C49 -110.1(6) . . . . ?
C51 Si2 C52 C53 60.8(19) . . . . ?
C50 Si2 C52 C53 -58(2) . . . . ?
C30 Si2 C52 C53 174.6(16) . . . . ?
C52" Si2 C52 C53 -91(2) . . . . ?
C52' Si2 C52 C53 86(5) . . . . ?
Si2 C52 C53 C54 85(4) . . . . ?
C51 Si2 C52' C53' 62(2) . . . . ?
C50 Si2 C52' C53' -47(3) . . . . ?
C30 Si2 C52' C53' 170.3(19) . . . . ?
C52" Si2 C52' C53' -90(2) . . . . ?
C52 Si2 C52' C53' -93(5) . . . . ?
Si2 C52' C53' C54' 86(4) . . . . ?
C51 Si2 C52" C53" 59.2(10) . . . . ?
C50 Si2 C52" C53" -59.3(9) . . . . ?
C30 Si2 C52" C53" -172.6(8) . . . . ?
C52 Si2 C52" C53" 93.0(17) . . . . ?
C52' Si2 C52" C53" 91.6(16) . . . . ?
Si2 C52" C53" C54" -104.3(13) . . . . ?
C56 Si3 C57 C58 -63.0(6) . . . . ?
C55 Si3 C57 C58 58.3(6) . . . . ?
C36 Si3 C57 C58 176.9(5) . . . . ?
Si3 C57 C58 C59 111.2(10) . . . . ?
C60 Si4 C62 C63 58.2(5) . . . . ?
C61 Si4 C62 C63 -63.3(5) . . . . ?
C42 Si4 C62 C63 177.0(5) . . . . ?
Si4 C62 C63 C64 113.2(7) . . . . ?
C1C' Cl2 C1C Cl1 66(3) . . . . ?
C1C' Cl1 C1C Cl2 -67(3) . . . . ?
C1C Cl1 C1C' Cl2 68(3) . . . . ?
C1C Cl2 C1C' Cl1 -69(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.043
_database_code_depnum_ccdc_archive 'CCDC 976302'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_zak8

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H76 N4 O4 Si4 Zn, 2(C4 H8 O)'

_chemical_formula_sum            'C72 H92 N4 O6 Si4 Zn'
_chemical_formula_weight         1287.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'


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

_cell_length_a                   13.168(2)
_cell_length_b                   13.595(2)
_cell_length_c                   20.215(4)
_cell_angle_alpha                75.817(15)
_cell_angle_beta                 76.980(16)
_cell_angle_gamma                80.566(14)
_cell_volume                     3395.5(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9438
_cell_measurement_theta_min      3.68
_cell_measurement_theta_max      60.12


_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1372
_exptl_absorpt_coefficient_mu    1.603
_exptl_absorpt_correction_T_min  0.75213
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  10
_diffrn_standards_decay_%        0

_diffrn_reflns_number            25781
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.38
_diffrn_reflns_theta_max         60.47
_reflns_number_total             9976
_reflns_number_gt                7969
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1226P)²+4.4578P] 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         9976
_refine_ls_number_parameters     837
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.2008
_refine_ls_wR_factor_gt          0.1871
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.101
_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
C1 C 0.7361(3) 0.9463(3) 0.7118(2) 0.0312(9) Uani 1 1 d . . .
C2 C 0.8361(3) 0.9064(3) 0.7264(2) 0.0296(9) Uani 1 1 d . . .
C3 C 0.8951(3) 0.9528(3) 0.7577(2) 0.0295(9) Uani 1 1 d . . .
C4 C 0.9911(3) 0.9057(3) 0.7812(2) 0.0342(9) Uani 1 1 d . . .
H4 H 1.0262 0.8420 0.7762 0.041 Uiso 1 1 calc R . .
C5 C 1.0203(3) 0.9713(3) 0.8117(2) 0.0326(9) Uani 1 1 d . . .
H5 H 1.0790 0.9610 0.8320 0.039 Uiso 1 1 calc R . .
C6 C 0.9439(3) 1.0603(3) 0.8071(2) 0.0280(8) Uani 1 1 d . . .
C7 C 0.9442(3) 1.1442(3) 0.8362(2) 0.0295(9) Uani 1 1 d . . .
C8 C 0.8669(3) 1.2279(3) 0.8374(2) 0.0292(9) Uani 1 1 d . . .
C9 C 0.8688(3) 1.3142(3) 0.8670(2) 0.0332(9) Uani 1 1 d . . .
H9 H 0.9218 1.3244 0.8873 0.040 Uiso 1 1 calc R . .
C10 C 0.7798(3) 1.3769(3) 0.8597(2) 0.0334(9) Uani 1 1 d . . .
H10 H 0.7602 1.4388 0.8736 0.040 Uiso 1 1 calc R . .
C11 C 0.7201(3) 1.3297(3) 0.8262(2) 0.0304(9) Uani 1 1 d . . .
C12 C 0.6188(3) 1.3684(3) 0.8139(2) 0.0320(9) Uani 1 1 d . . .
C13 C 0.5595(3) 1.3206(3) 0.7845(2) 0.0327(9) Uani 1 1 d . . .
C14 C 0.4549(3) 1.3601(3) 0.7718(2) 0.0391(10) Uani 1 1 d . . .
H14 H 0.4152 1.4188 0.7835 0.047 Uiso 1 1 calc R . .
C15 C 0.4259(3) 1.2959(4) 0.7399(2) 0.0412(11) Uani 1 1 d . . .
H15 H 0.3628 1.3025 0.7249 0.049 Uiso 1 1 calc R . .
C16 C 0.5109(3) 1.2151(3) 0.7332(2) 0.0322(9) Uani 1 1 d . . .
C17 C 0.5118(3) 1.1323(3) 0.7024(2) 0.0341(9) Uani 1 1 d . . .
C18 C 0.5908(3) 1.0495(3) 0.6997(2) 0.0319(9) Uani 1 1 d . . .
C19 C 0.5909(3) 0.9659(4) 0.6672(2) 0.0397(10) Uani 1 1 d . . .
H19 H 0.5393 0.9575 0.6450 0.048 Uiso 1 1 calc R . .
C20 C 0.6791(3) 0.9023(4) 0.6751(2) 0.0387(10) Uani 1 1 d . . .
H20 H 0.6996 0.8415 0.6598 0.046 Uiso 1 1 calc R . .
C21 C 0.8869(3) 0.8078(3) 0.7065(2) 0.0313(9) Uani 1 1 d . . .
C22 C 0.8446(3) 0.7159(3) 0.7357(2) 0.0369(10) Uani 1 1 d . . .
H22 H 0.7802 0.7153 0.7663 0.044 Uiso 1 1 calc R . .
C23 C 0.8979(4) 0.6251(3) 0.7196(2) 0.0409(10) Uani 1 1 d . . .
H23 H 0.8684 0.5647 0.7404 0.049 Uiso 1 1 calc R . .
C24 C 0.9934(3) 0.6213(3) 0.6738(2) 0.0358(10) Uani 1 1 d . . .
C25 C 1.0339(3) 0.7142(3) 0.6433(2) 0.0357(10) Uani 1 1 d . . .
H25 H 1.0972 0.7150 0.6115 0.043 Uiso 1 1 calc R . .
C26 C 0.9820(3) 0.8049(3) 0.6591(2) 0.0334(9) Uani 1 1 d . . .
H26 H 1.0111 0.8654 0.6378 0.040 Uiso 1 1 calc R . .
C27 C 0.9835(7) 0.4208(6) 0.6340(6) 0.127(4) Uani 1 1 d . . .
H27A H 0.9234 0.4091 0.6707 0.191 Uiso 1 1 calc R . .
H27B H 1.0216 0.3564 0.6271 0.191 Uiso 1 1 calc R . .
H27C H 0.9610 0.4578 0.5919 0.191 Uiso 1 1 calc R . .
C28 C 1.1869(6) 0.5190(5) 0.5882(4) 0.086(2) Uani 1 1 d . . .
H28A H 1.1653 0.5576 0.5461 0.129 Uiso 1 1 calc R . .
H28B H 1.2243 0.4547 0.5806 0.129 Uiso 1 1 calc R . .
H28C H 1.2317 0.5564 0.6017 0.129 Uiso 1 1 calc R . .
C29 C 1.1078(5) 0.4243(5) 0.7403(3) 0.0665(16) Uani 1 1 d . . .
H29A H 1.0449 0.4031 0.7727 0.080 Uiso 1 1 calc R . .
H29B H 1.1526 0.3629 0.7315 0.080 Uiso 1 1 calc R . .
C30 C 1.1630(5) 0.4781(4) 0.7747(3) 0.0669(16) Uani 1 1 d . D .
H30A H 1.1245 0.5449 0.7763 0.080 Uiso 1 1 calc R . .
H30B H 1.2318 0.4885 0.7461 0.080 Uiso 1 1 calc R . .
C31 C 1.1770(5) 0.4246(5) 0.8478(3) 0.0662(16) Uani 1 1 d . . .
H31A H 1.1089 0.4122 0.8769 0.079 Uiso 1 1 calc R A 1
H31B H 1.2187 0.3590 0.8467 0.079 Uiso 1 1 calc R A 1
C32 C 1.0334(3) 1.1403(3) 0.8723(2) 0.0294(9) Uani 1 1 d . . .
C33 C 1.1351(3) 1.1491(4) 0.8354(2) 0.0402(10) Uani 1 1 d . . .
H33 H 1.1488 1.1595 0.7872 0.048 Uiso 1 1 calc R . .
C34 C 1.2168(3) 1.1426(4) 0.8702(2) 0.0417(11) Uani 1 1 d . . .
H34 H 1.2846 1.1481 0.8446 0.050 Uiso 1 1 calc R . .
C35 C 1.1997(3) 1.1280(3) 0.9422(2) 0.0324(9) Uani 1 1 d . . .
C36 C 1.0980(3) 1.1158(3) 0.9782(2) 0.0355(9) Uani 1 1 d . . .
H36 H 1.0846 1.1029 1.0266 0.043 Uiso 1 1 calc R . .
C37 C 1.0159(3) 1.1222(3) 0.9443(2) 0.0373(10) Uani 1 1 d . . .
H37 H 0.9485 1.1144 0.9701 0.045 Uiso 1 1 calc R . .
C38 C 1.4382(3) 1.0991(4) 0.9318(2) 0.0444(11) Uani 1 1 d . . .
H38A H 1.4421 1.0332 0.9215 0.067 Uiso 1 1 calc R . .
H38B H 1.4940 1.0995 0.9552 0.067 Uiso 1 1 calc R . .
H38C H 1.4448 1.1503 0.8894 0.067 Uiso 1 1 calc R . .
C39 C 1.2904(4) 1.0314(4) 1.0732(2) 0.0402(10) Uani 1 1 d . . .
H39A H 1.2933 0.9647 1.0643 0.060 Uiso 1 1 calc R . .
H39B H 1.2234 1.0485 1.1009 0.060 Uiso 1 1 calc R . .
H39C H 1.3449 1.0317 1.0977 0.060 Uiso 1 1 calc R . .
C40 C 1.3030(4) 1.2566(4) 1.0082(3) 0.0446(11) Uani 1 1 d . . .
H40A H 1.3646 1.2581 1.0265 0.054 Uiso 1 1 calc R . .
H40B H 1.3066 1.3069 0.9647 0.054 Uiso 1 1 calc R . .
C41 C 1.2087(6) 1.2879(5) 1.0578(4) 0.089(2) Uani 1 1 d . E .
H41A H 1.2062 1.2390 1.1019 0.107 Uiso 1 1 calc R . .
H41B H 1.1468 1.2845 1.0403 0.107 Uiso 1 1 calc R . .
C42 C 1.2032(5) 1.3934(4) 1.0709(3) 0.0590(14) Uani 1 1 d . . .
H42A H 1.2425 1.3885 1.1070 0.071 Uiso 1 1 calc R B 1
H42B H 1.2384 1.4359 1.0288 0.071 Uiso 1 1 calc R B 1
C43 C 0.5691(3) 1.4649(3) 0.8369(2) 0.0351(9) Uani 1 1 d . . .
C44 C 0.4929(4) 1.4631(4) 0.8963(3) 0.0451(11) Uani 1 1 d . . .
H44 H 0.4744 1.4006 0.9236 0.054 Uiso 1 1 calc R . .
C45 C 0.4436(4) 1.5520(4) 0.9161(2) 0.0467(12) Uani 1 1 d . . .
H45 H 0.3941 1.5473 0.9573 0.056 Uiso 1 1 calc R . .
C46 C 0.4652(3) 1.6483(3) 0.8767(2) 0.0389(10) Uani 1 1 d . . .
C47 C 0.5454(4) 1.6492(4) 0.8186(3) 0.0502(12) Uani 1 1 d . . .
H47 H 0.5647 1.7116 0.7916 0.060 Uiso 1 1 calc R . .
C48 C 0.5977(4) 1.5598(4) 0.7995(3) 0.0459(11) Uani 1 1 d . . .
H48 H 0.6527 1.5636 0.7613 0.055 Uiso 1 1 calc R . .
C49 C 0.4440(7) 1.8812(4) 0.8393(3) 0.084(2) Uani 1 1 d . . .
H49A H 0.4474 1.8783 0.7919 0.125 Uiso 1 1 calc R . .
H49B H 0.5135 1.8809 0.8468 0.125 Uiso 1 1 calc R . .
H49C H 0.4016 1.9425 0.8488 0.125 Uiso 1 1 calc R . .
C50 C 0.3795(4) 1.7731(4) 0.9898(3) 0.0523(12) Uani 1 1 d . . .
H50A H 0.3499 1.7143 1.0202 0.078 Uiso 1 1 calc R . .
H50B H 0.3366 1.8340 0.9998 0.078 Uiso 1 1 calc R . .
H50C H 0.4491 1.7735 0.9968 0.078 Uiso 1 1 calc R . .
C51 C 0.2472(5) 1.7690(5) 0.8869(4) 0.075(2) Uani 1 1 d . . .
H51A H 0.2086 1.8351 0.8911 0.090 Uiso 1 1 calc R . .
H51B H 0.2494 1.7607 0.8402 0.090 Uiso 1 1 calc R . .
C52 C 0.1887(5) 1.6873(9) 0.9381(4) 0.114(4) Uani 1 1 d . F .
H52A H 0.1879 1.6957 0.9845 0.137 Uiso 1 1 calc R . .
H52B H 0.2282 1.6217 0.9336 0.137 Uiso 1 1 calc R . .
C53 C 0.0761(5) 1.6833(7) 0.9324(4) 0.095(3) Uani 1 1 d . . .
H53A H 0.0707 1.6980 0.8838 0.114 Uiso 1 1 calc R C 1
H53B H 0.0297 1.7347 0.9540 0.114 Uiso 1 1 calc R C 1
C62 C 0.0227(3) 1.1476(3) 0.5968(2) 0.0327(9) Uani 1 1 d . . .
H62A H 0.0119 1.0790 0.6234 0.039 Uiso 1 1 calc R . .
H62B H 0.0174 1.1908 0.6294 0.039 Uiso 1 1 calc R . .
C60 C 0.1817(4) 1.0293(4) 0.5033(3) 0.0511(12) Uani 1 1 d . . .
H60A H 0.1762 0.9694 0.5402 0.077 Uiso 1 1 calc R . .
H60B H 0.2509 1.0259 0.4751 0.077 Uiso 1 1 calc R . .
H60C H 0.1308 1.0331 0.4752 0.077 Uiso 1 1 calc R . .
C61 C 0.1677(4) 1.2619(4) 0.4700(2) 0.0426(11) Uani 1 1 d . . .
H61A H 0.2371 1.2592 0.4422 0.064 Uiso 1 1 calc R . .
H61B H 0.1538 1.3214 0.4896 0.064 Uiso 1 1 calc R . .
H61C H 0.1174 1.2651 0.4415 0.064 Uiso 1 1 calc R . .
C54 C 0.4206(2) 1.1371(3) 0.66609(15) 0.0373(10) Uani 1 1 d GU . .
C55 C 0.4230(3) 1.1999(3) 0.60028(17) 0.096(2) Uani 1 1 d GU . .
H55 H 0.4779 1.2395 0.5802 0.116 Uiso 1 1 calc R . .
C56 C 0.3435(3) 1.2033(3) 0.56446(15) 0.0931(19) Uani 1 1 d GU . .
H56 H 0.3451 1.2453 0.5204 0.112 Uiso 1 1 calc R . .
C57 C 0.2616(2) 1.1440(3) 0.59446(15) 0.0383(10) Uani 1 1 d GU . .
C58 C 0.2591(3) 1.0813(3) 0.66027(17) 0.0931(19) Uani 1 1 d GU . .
H58 H 0.2043 1.0416 0.6803 0.112 Uiso 1 1 calc R . .
C59 C 0.3387(3) 1.0779(3) 0.69609(15) 0.096(2) Uani 1 1 d GU . .
H59 H 0.3371 1.0359 0.7401 0.116 Uiso 1 1 calc R . .
C65 C 0.6196(6) 1.4056(5) 0.5738(3) 0.0765(18) Uani 1 1 d . . .
H65A H 0.5774 1.3589 0.6094 0.092 Uiso 1 1 calc R . .
H65B H 0.6314 1.3839 0.5301 0.092 Uiso 1 1 calc R . .
O5 O 0.7169(4) 1.4082(3) 0.5928(2) 0.0734(12) Uani 1 1 d . . .
C67 C 0.7096(5) 1.4939(5) 0.6230(4) 0.084(2) Uani 1 1 d . . .
H67A H 0.7620 1.5384 0.5965 0.100 Uiso 1 1 calc R . .
H67B H 0.7213 1.4715 0.6704 0.100 Uiso 1 1 calc R . .
C68 C 0.5999(6) 1.5504(5) 0.6222(4) 0.086(2) Uani 1 1 d . . .
H68A H 0.5538 1.5320 0.6669 0.103 Uiso 1 1 calc R . .
H68B H 0.6016 1.6238 0.6103 0.103 Uiso 1 1 calc R . .
C69 C 0.5650(6) 1.5147(6) 0.5665(4) 0.088(2) Uani 1 1 d . . .
H69A H 0.5883 1.5560 0.5207 0.106 Uiso 1 1 calc R . .
H69B H 0.4893 1.5160 0.5753 0.106 Uiso 1 1 calc R . .
N1 N 0.6805(2) 1.0351(3) 0.72650(16) 0.0290(7) Uani 1 1 d . . .
N2 N 0.8686(2) 1.0472(2) 0.77392(17) 0.0282(7) Uani 1 1 d . . .
N3 N 0.7755(2) 1.2402(2) 0.81210(16) 0.0276(7) Uani 1 1 d . . .
N4 N 0.5906(2) 1.2320(3) 0.76089(17) 0.0299(7) Uani 1 1 d . . .
O1 O 1.2232(6) 0.4793(6) 0.8749(4) 0.070(3) Uani 0.540(11) 1 d P D 1
H1 H 1.1871 0.5341 0.8769 0.104 Uiso 0.540(11) 1 calc PR D 1
O1' O 1.0837(9) 0.4143(9) 0.8972(6) 0.098(4) Uani 0.460(11) 1 d P D 2
H1A H 1.0524 0.4710 0.8997 0.147 Uiso 0.460(11) 1 calc PR D 2
O2 O 1.0983(6) 1.4456(6) 1.0914(4) 0.064(3) Uani 0.500(10) 1 d P E 1
H2 H 1.0645 1.4520 1.0609 0.097 Uiso 0.500(10) 1 calc PR E 1
O2' O 1.1648(6) 1.4545(6) 1.0176(4) 0.064(3) Uani 0.500(10) 1 d P E 2
H2A H 1.1066 1.4399 1.0180 0.096 Uiso 0.500(10) 1 calc PR E 2
O3 O 0.0410(6) 1.5709(7) 0.9705(4) 0.070(3) Uani 0.499(10) 1 d P F 1
H3 H -0.0195 1.5691 0.9671 0.105 Uiso 0.499(10) 1 calc PR F 1
O3' O 0.0826(6) 1.6589(6) 0.8715(4) 0.064(3) Uani 0.501(10) 1 d P F 2
H3A H 0.1179 1.6033 0.8711 0.096 Uiso 0.501(10) 1 calc PR F 2
Si1 Si 1.06977(11) 0.49624(10) 0.65797(7) 0.0453(3) Uani 1 1 d . . .
Si2 Si 1.30935(8) 1.12702(9) 0.98910(6) 0.0331(3) Uani 1 1 d . . .
Si3 Si 0.38481(11) 1.76812(10) 0.89835(7) 0.0442(3) Uani 1 1 d . . .
Si4 Si 0.15723(8) 1.14542(9) 0.54128(6) 0.0318(3) Uani 1 1 d . . .
Zn1 Zn 0.73733(4) 1.14806(4) 0.75633(3) 0.02704(18) Uani 1 1 d . . .
O6 O 0.2882(9) 0.7617(15) 0.5895(6) 0.120(7) Uani 0.470(13) 1 d PD G 1
C72 C 0.4392(15) 0.837(2) 0.5841(8) 0.147(13) Uani 0.470(13) 1 d PD G 1
H72A H 0.4187 0.9101 0.5753 0.176 Uiso 0.470(13) 1 calc PR G 1
H72B H 0.5149 0.8237 0.5718 0.176 Uiso 0.470(13) 1 calc PR G 1
C70 C 0.2936(15) 0.754(2) 0.6603(6) 0.143(11) Uani 0.470(13) 1 d PD G 1
H70A H 0.2885 0.6844 0.6865 0.171 Uiso 0.470(13) 1 calc PR G 1
H70B H 0.2368 0.7984 0.6815 0.171 Uiso 0.470(13) 1 calc PR G 1
C73 C 0.3856(8) 0.7855(15) 0.5450(7) 0.093(6) Uani 0.470(13) 1 d PD G 1
H73A H 0.3738 0.8309 0.5016 0.112 Uiso 0.470(13) 1 calc PR G 1
H73B H 0.4283 0.7237 0.5349 0.112 Uiso 0.470(13) 1 calc PR G 1
C71 C 0.3988(14) 0.7865(14) 0.6591(8) 0.116(8) Uani 0.470(13) 1 d PD G 1
H71A H 0.4470 0.7277 0.6747 0.139 Uiso 0.470(13) 1 calc PR G 1
H71B H 0.3908 0.8342 0.6891 0.139 Uiso 0.470(13) 1 calc PR G 1
O6' O 0.3336(10) 0.6737(8) 0.6357(6) 0.120(5) Uani 0.530(13) 1 d PD G 2
C72' C 0.3901(14) 0.8369(8) 0.6063(10) 0.102(7) Uani 0.530(13) 1 d PD G 2
H72C H 0.3785 0.9052 0.5782 0.122 Uiso 0.530(13) 1 calc PR G 2
H72D H 0.4634 0.8210 0.6099 0.122 Uiso 0.530(13) 1 calc PR G 2
C70' C 0.325(2) 0.7083(10) 0.6980(6) 0.143(10) Uani 0.530(13) 1 d PD G 2
H70C H 0.3867 0.6809 0.7187 0.172 Uiso 0.530(13) 1 calc PR G 2
H70D H 0.2634 0.6869 0.7314 0.172 Uiso 0.530(13) 1 calc PR G 2
C73' C 0.353(3) 0.7579(14) 0.5784(6) 0.20(2) Uani 0.530(13) 1 d PD G 2
H73C H 0.2899 0.7855 0.5603 0.245 Uiso 0.530(13) 1 calc PR G 2
H73D H 0.4070 0.7367 0.5415 0.245 Uiso 0.530(13) 1 calc PR G 2
C71' C 0.318(3) 0.8238(10) 0.6770(9) 0.22(2) Uani 0.530(13) 1 d PD G 2
H71C H 0.2468 0.8542 0.6737 0.270 Uiso 0.530(13) 1 calc PR G 2
H71D H 0.3433 0.8523 0.7089 0.270 Uiso 0.530(13) 1 calc PR G 2
C63 C -0.0635(3) 1.1871(3) 0.5538(2) 0.0330(9) Uani 1 1 d . . .
H63A H -0.0604 1.2594 0.5340 0.040 Uiso 1 1 calc R . .
H63B H -0.0500 1.1523 0.5155 0.040 Uiso 1 1 calc R . .
C64 C -0.1724(3) 1.1717(3) 0.5952(2) 0.0359(9) Uani 1 1 d . . .
H64A H -0.2228 1.1970 0.5648 0.043 Uiso 1 1 calc R . .
H64B H -0.1769 1.0993 0.6135 0.043 Uiso 1 1 calc R . .
O4 O -0.1986(2) 1.2240(2) 0.65198(14) 0.0331(6) Uani 1 1 d . . .
H4A H -0.2264 1.1861 0.6873 0.050 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

C1 N1 1.368(5) . ?
C1 C2 1.405(6) . ?
C1 C20 1.445(6) . ?
C2 C3 1.408(6) . ?
C2 C21 1.502(6) . ?
C3 N2 1.373(5) . ?
C3 C4 1.446(6) . ?
C4 C5 1.346(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.440(6) . ?
C5 H5 0.9300 . ?
C6 N2 1.370(5) . ?
C6 C7 1.406(6) . ?
C7 C8 1.398(6) . ?
C7 C32 1.504(5) . ?
C8 N3 1.381(5) . ?
C8 C9 1.447(6) . ?
C9 C10 1.345(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.450(6) . ?
C10 H10 0.9300 . ?
C11 N3 1.371(5) . ?
C11 C12 1.404(6) . ?
C12 C13 1.398(6) . ?
C12 C43 1.498(6) . ?
C13 N4 1.371(5) . ?
C13 C14 1.449(6) . ?
C14 C15 1.350(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.442(6) . ?
C15 H15 0.9300 . ?
C16 N4 1.369(5) . ?
C16 C17 1.409(6) . ?
C17 C18 1.405(6) . ?
C17 C54 1.528(4) . ?
C18 N1 1.375(5) . ?
C18 C19 1.445(6) . ?
C19 C20 1.345(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.392(6) . ?
C21 C26 1.396(6) . ?
C22 C23 1.390(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.397(6) . ?
C24 Si1 1.888(4) . ?
C25 C26 1.382(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 Si1 1.858(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 Si1 1.851(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.482(9) . ?
C29 Si1 1.843(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.516(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 O1 1.312(10) . ?
C31 O1' 1.401(13) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.386(6) . ?
C32 C37 1.388(6) . ?
C33 C34 1.393(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.391(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.388(6) . ?
C35 Si2 1.894(4) . ?
C36 C37 1.386(6) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 Si2 1.866(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 Si2 1.865(5) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.485(8) . ?
C40 Si2 1.878(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.507(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 O2' 1.331(9) . ?
C42 O2 1.465(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.378(6) . ?
C43 C48 1.389(6) . ?
C44 C45 1.380(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.393(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.391(7) . ?
C46 Si3 1.882(4) . ?
C47 C48 1.391(7) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 Si3 1.862(6) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 Si3 1.851(5) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.502(11) . ?
C51 Si3 1.876(6) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.523(9) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 O3' 1.332(11) . ?
C53 O3 1.625(12) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C62 C63 1.533(6) . ?
C62 Si4 1.871(4) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C60 Si4 1.871(5) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 Si4 1.861(5) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C54 C55 1.3900 . ?
C54 C59 1.3900 . ?
C55 C56 1.3900 . ?
C55 H55 0.9300 . ?
C56 C57 1.3900 . ?
C56 H56 0.9300 . ?
C57 C58 1.3900 . ?
C57 Si4 1.921(2) . ?
C58 C59 1.3900 . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C65 O5 1.427(8) . ?
C65 C69 1.525(9) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
O5 C67 1.423(8) . ?
C67 C68 1.523(9) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 C69 1.512(11) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
N1 Zn1 2.077(3) . ?
N2 Zn1 2.063(3) . ?
N3 Zn1 2.061(3) . ?
N4 Zn1 2.071(3) . ?
O1 H1 0.8200 . ?
O1' H1A 0.8200 . ?
O2 H2 0.8200 . ?
O2' H2A 0.8200 . ?
O3 H3 0.8200 . ?
O3' H3A 0.8200 . ?
Zn1 O4 2.155(3) 1_655 ?
O6 C73 1.425(2) . ?
O6 C70 1.425(2) . ?
C72 C73 1.515(2) . ?
C72 C71 1.515(2) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C70 C71 1.515(2) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
O6' C70' 1.424(2) . ?
O6' C73' 1.425(2) . ?
C72' C73' 1.515(2) . ?
C72' C71' 1.515(2) . ?
C72' H72C 0.9700 . ?
C72' H72D 0.9700 . ?
C70' C71' 1.515(2) . ?
C70' H70C 0.9700 . ?
C70' H70D 0.9700 . ?
C73' H73C 0.9700 . ?
C73' H73D 0.9700 . ?
C71' H71C 0.9700 . ?
C71' H71D 0.9700 . ?
C63 C64 1.507(6) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 O4 1.444(5) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
O4 H4A 0.8200 . ?

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 C1 C2 125.6(4) . . ?
N1 C1 C20 109.6(4) . . ?
C2 C1 C20 124.8(4) . . ?
C1 C2 C3 125.0(4) . . ?
C1 C2 C21 119.0(3) . . ?
C3 C2 C21 116.0(3) . . ?
N2 C3 C2 125.9(4) . . ?
N2 C3 C4 109.1(3) . . ?
C2 C3 C4 124.9(4) . . ?
C5 C4 C3 107.2(4) . . ?
C5 C4 H4 126.4 . . ?
C3 C4 H4 126.4 . . ?
C4 C5 C6 107.4(3) . . ?
C4 C5 H5 126.3 . . ?
C6 C5 H5 126.3 . . ?
N2 C6 C7 126.0(3) . . ?
N2 C6 C5 109.4(3) . . ?
C7 C6 C5 124.5(3) . . ?
C8 C7 C6 125.9(4) . . ?
C8 C7 C32 117.4(3) . . ?
C6 C7 C32 116.6(3) . . ?
N3 C8 C7 125.4(4) . . ?
N3 C8 C9 109.2(3) . . ?
C7 C8 C9 125.3(4) . . ?
C10 C9 C8 107.5(4) . . ?
C10 C9 H9 126.3 . . ?
C8 C9 H9 126.3 . . ?
C9 C10 C11 107.1(4) . . ?
C9 C10 H10 126.4 . . ?
C11 C10 H10 126.4 . . ?
N3 C11 C12 126.0(4) . . ?
N3 C11 C10 109.6(3) . . ?
C12 C11 C10 124.4(4) . . ?
C13 C12 C11 124.4(4) . . ?
C13 C12 C43 117.7(4) . . ?
C11 C12 C43 117.8(4) . . ?
N4 C13 C12 126.5(4) . . ?
N4 C13 C14 108.9(4) . . ?
C12 C13 C14 124.6(4) . . ?
C15 C14 C13 107.2(4) . . ?
C15 C14 H14 126.4 . . ?
C13 C14 H14 126.4 . . ?
C14 C15 C16 107.3(4) . . ?
C14 C15 H15 126.3 . . ?
C16 C15 H15 126.3 . . ?
N4 C16 C17 125.5(4) . . ?
N4 C16 C15 109.2(4) . . ?
C17 C16 C15 125.2(4) . . ?
C18 C17 C16 125.9(4) . . ?
C18 C17 C54 117.9(4) . . ?
C16 C17 C54 116.1(4) . . ?
N1 C18 C17 125.9(4) . . ?
N1 C18 C19 109.0(4) . . ?
C17 C18 C19 125.1(4) . . ?
C20 C19 C18 107.6(4) . . ?
C20 C19 H19 126.2 . . ?
C18 C19 H19 126.2 . . ?
C19 C20 C1 107.0(4) . . ?
C19 C20 H20 126.5 . . ?
C1 C20 H20 126.5 . . ?
C22 C21 C26 117.4(4) . . ?
C22 C21 C2 122.3(4) . . ?
C26 C21 C2 120.3(4) . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 122.4(4) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C23 C24 C25 116.6(4) . . ?
C23 C24 Si1 121.8(3) . . ?
C25 C24 Si1 121.4(3) . . ?
C26 C25 C24 121.5(4) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C21 121.5(4) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Si1 116.8(4) . . ?
C30 C29 H29A 108.1 . . ?
Si1 C29 H29A 108.1 . . ?
C30 C29 H29B 108.1 . . ?
Si1 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
C29 C30 C31 115.8(5) . . ?
C29 C30 H30A 108.3 . . ?
C31 C30 H30A 108.3 . . ?
C29 C30 H30B 108.3 . . ?
C31 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
O1 C31 O1' 100.0(7) . . ?
O1 C31 C30 111.4(6) . . ?
O1' C31 C30 115.0(7) . . ?
O1 C31 H31A 109.3 . . ?
O1' C31 H31A 9.4 . . ?
C30 C31 H31A 109.3 . . ?
O1 C31 H31B 109.3 . . ?
O1' C31 H31B 111.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C33 C32 C37 118.5(4) . . ?
C33 C32 C7 121.4(4) . . ?
C37 C32 C7 120.0(4) . . ?
C32 C33 C34 120.4(4) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 121.8(4) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C36 C35 C34 116.9(4) . . ?
C36 C35 Si2 121.4(3) . . ?
C34 C35 Si2 121.8(3) . . ?
C37 C36 C35 122.0(4) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C32 120.5(4) . . ?
C36 C37 H37 119.8 . . ?
C32 C37 H37 119.8 . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 Si2 116.0(4) . . ?
C41 C40 H40A 108.3 . . ?
Si2 C40 H40A 108.3 . . ?
C41 C40 H40B 108.3 . . ?
Si2 C40 H40B 108.3 . . ?
H40A C40 H40B 107.4 . . ?
C40 C41 C42 115.3(5) . . ?
C40 C41 H41A 108.4 . . ?
C42 C41 H41A 108.4 . . ?
C40 C41 H41B 108.4 . . ?
C42 C41 H41B 108.4 . . ?
H41A C41 H41B 107.5 . . ?
O2' C42 O2 66.5(5) . . ?
O2' C42 C41 103.8(6) . . ?
O2 C42 C41 116.9(6) . . ?
O2' C42 H42A 145.8 . . ?
O2 C42 H42A 108.1 . . ?
C41 C42 H42A 108.1 . . ?
O2' C42 H42B 49.7 . . ?
O2 C42 H42B 108.1 . . ?
C41 C42 H42B 108.1 . . ?
H42A C42 H42B 107.3 . . ?
C44 C43 C48 117.1(4) . . ?
C44 C43 C12 121.2(4) . . ?
C48 C43 C12 121.7(4) . . ?
C43 C44 C45 121.5(4) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C44 C45 C46 122.4(4) . . ?
C44 C45 H45 118.8 . . ?
C46 C45 H45 118.8 . . ?
C47 C46 C45 115.5(4) . . ?
C47 C46 Si3 122.8(4) . . ?
C45 C46 Si3 121.6(3) . . ?
C46 C47 C48 122.2(4) . . ?
C46 C47 H47 118.9 . . ?
C48 C47 H47 118.9 . . ?
C43 C48 C47 120.9(4) . . ?
C43 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
Si3 C49 H49A 109.5 . . ?
Si3 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si3 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si3 C50 H50A 109.5 . . ?
Si3 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si3 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 Si3 114.2(4) . . ?
C52 C51 H51A 108.7 . . ?
Si3 C51 H51A 108.7 . . ?
C52 C51 H51B 108.7 . . ?
Si3 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
C51 C52 C53 117.3(6) . . ?
C51 C52 H52A 108.0 . . ?
C53 C52 H52A 108.0 . . ?
C51 C52 H52B 108.0 . . ?
C53 C52 H52B 108.0 . . ?
H52A C52 H52B 107.2 . . ?
O3' C53 C52 105.7(7) . . ?
O3' C53 O3 88.3(7) . . ?
C52 C53 O3 109.9(7) . . ?
O3' C53 H53A 25.7 . . ?
C52 C53 H53A 109.7 . . ?
O3 C53 H53A 109.7 . . ?
O3' C53 H53B 130.9 . . ?
C52 C53 H53B 109.7 . . ?
O3 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C63 C62 Si4 112.4(3) . . ?
C63 C62 H62A 109.1 . . ?
Si4 C62 H62A 109.1 . . ?
C63 C62 H62B 109.1 . . ?
Si4 C62 H62B 109.1 . . ?
H62A C62 H62B 107.9 . . ?
Si4 C60 H60A 109.5 . . ?
Si4 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Si4 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si4 C61 H61A 109.5 . . ?
Si4 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
Si4 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C55 C54 C59 120.0 . . ?
C55 C54 C17 118.3(2) . . ?
C59 C54 C17 121.7(2) . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C58 120.0 . . ?
C56 C57 Si4 118.70(16) . . ?
C58 C57 Si4 121.22(16) . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C54 120.0 . . ?
C58 C59 H59 120.0 . . ?
C54 C59 H59 120.0 . . ?
O5 C65 C69 105.6(6) . . ?
O5 C65 H65A 110.6 . . ?
C69 C65 H65A 110.6 . . ?
O5 C65 H65B 110.6 . . ?
C69 C65 H65B 110.6 . . ?
H65A C65 H65B 108.8 . . ?
C67 O5 C65 109.6(5) . . ?
O5 C67 C68 107.4(6) . . ?
O5 C67 H67A 110.2 . . ?
C68 C67 H67A 110.2 . . ?
O5 C67 H67B 110.2 . . ?
C68 C67 H67B 110.2 . . ?
H67A C67 H67B 108.5 . . ?
C69 C68 C67 103.2(6) . . ?
C69 C68 H68A 111.1 . . ?
C67 C68 H68A 111.1 . . ?
C69 C68 H68B 111.1 . . ?
C67 C68 H68B 111.1 . . ?
H68A C68 H68B 109.1 . . ?
C68 C69 C65 101.9(6) . . ?
C68 C69 H69A 111.4 . . ?
C65 C69 H69A 111.4 . . ?
C68 C69 H69B 111.4 . . ?
C65 C69 H69B 111.4 . . ?
H69A C69 H69B 109.3 . . ?
C1 N1 C18 106.9(3) . . ?
C1 N1 Zn1 126.5(3) . . ?
C18 N1 Zn1 124.4(3) . . ?
C6 N2 C3 106.9(3) . . ?
C6 N2 Zn1 126.1(3) . . ?
C3 N2 Zn1 126.9(3) . . ?
C11 N3 C8 106.6(3) . . ?
C11 N3 Zn1 127.0(3) . . ?
C8 N3 Zn1 126.2(3) . . ?
C16 N4 C13 107.3(3) . . ?
C16 N4 Zn1 125.6(3) . . ?
C13 N4 Zn1 126.7(3) . . ?
C31 O1 H1 109.5 . . ?
C31 O1' H1A 109.5 . . ?
C42 O2 H2 109.5 . . ?
C42 O2' H2A 109.5 . . ?
C53 O3 H3 109.5 . . ?
C53 O3' H3A 109.5 . . ?
C29 Si1 C28 110.9(3) . . ?
C29 Si1 C27 108.0(4) . . ?
C28 Si1 C27 110.3(4) . . ?
C29 Si1 C24 107.7(2) . . ?
C28 Si1 C24 110.6(3) . . ?
C27 Si1 C24 109.3(3) . . ?
C39 Si2 C38 112.3(2) . . ?
C39 Si2 C40 108.5(2) . . ?
C38 Si2 C40 108.8(2) . . ?
C39 Si2 C35 109.1(2) . . ?
C38 Si2 C35 109.2(2) . . ?
C40 Si2 C35 108.9(2) . . ?
C50 Si3 C49 109.4(3) . . ?
C50 Si3 C51 107.9(3) . . ?
C49 Si3 C51 110.4(4) . . ?
C50 Si3 C46 111.2(2) . . ?
C49 Si3 C46 109.1(3) . . ?
C51 Si3 C46 108.8(2) . . ?
C61 Si4 C62 110.8(2) . . ?
C61 Si4 C60 109.6(2) . . ?
C62 Si4 C60 107.8(2) . . ?
C61 Si4 C57 106.62(17) . . ?
C62 Si4 C57 111.11(17) . . ?
C60 Si4 C57 110.9(2) . . ?
N3 Zn1 N2 89.93(13) . . ?
N3 Zn1 N4 88.36(13) . . ?
N2 Zn1 N4 167.02(13) . . ?
N3 Zn1 N1 164.62(13) . . ?
N2 Zn1 N1 88.61(13) . . ?
N4 Zn1 N1 89.63(13) . . ?
N3 Zn1 O4 100.24(12) . 1_655 ?
N2 Zn1 O4 97.24(12) . 1_655 ?
N4 Zn1 O4 95.73(12) . 1_655 ?
N1 Zn1 O4 95.13(12) . 1_655 ?
C73 O6 C70 110.6(6) . . ?
C73 C72 C71 102.0(8) . . ?
C73 C72 H72A 111.4 . . ?
C71 C72 H72A 111.4 . . ?
C73 C72 H72B 111.4 . . ?
C71 C72 H72B 111.4 . . ?
H72A C72 H72B 109.2 . . ?
O6 C70 C71 106.1(2) . . ?
O6 C70 H70A 110.5 . . ?
C71 C70 H70A 110.5 . . ?
O6 C70 H70B 110.5 . . ?
C71 C70 H70B 110.5 . . ?
H70A C70 H70B 108.7 . . ?
O6 C73 C72 106.1(2) . . ?
O6 C73 H73A 110.5 . . ?
C72 C73 H73A 110.5 . . ?
O6 C73 H73B 110.5 . . ?
C72 C73 H73B 110.5 . . ?
H73A C73 H73B 108.7 . . ?
C70 C71 C72 105.8(4) . . ?
C70 C71 H71A 110.6 . . ?
C72 C71 H71A 110.6 . . ?
C70 C71 H71B 110.6 . . ?
C72 C71 H71B 110.6 . . ?
H71A C71 H71B 108.7 . . ?
C70' O6' C73' 108.0(8) . . ?
C73' C72' C71' 99.0(11) . . ?
C73' C72' H72C 112.0 . . ?
C71' C72' H72C 112.0 . . ?
C73' C72' H72D 112.0 . . ?
C71' C72' H72D 112.0 . . ?
H72C C72' H72D 109.6 . . ?
O6' C70' C71' 106.1(2) . . ?
O6' C70' H70C 110.5 . . ?
C71' C70' H70C 110.5 . . ?
O6' C70' H70D 110.5 . . ?
C71' C70' H70D 110.5 . . ?
H70C C70' H70D 108.7 . . ?
O6' C73' C72' 106.1(2) . . ?
O6' C73' H73C 110.5 . . ?
C72' C73' H73C 110.5 . . ?
O6' C73' H73D 110.5 . . ?
C72' C73' H73D 110.5 . . ?
H73C C73' H73D 108.7 . . ?
C72' C71' C70' 100.2(11) . . ?
C72' C71' H71C 111.7 . . ?
C70' C71' H71C 111.7 . . ?
C72' C71' H71D 111.7 . . ?
C70' C71' H71D 111.7 . . ?
H71C C71' H71D 109.5 . . ?
C64 C63 C62 113.5(3) . . ?
C64 C63 H63A 108.9 . . ?
C62 C63 H63A 108.9 . . ?
C64 C63 H63B 108.9 . . ?
C62 C63 H63B 108.9 . . ?
H63A C63 H63B 107.7 . . ?
O4 C64 C63 111.7(3) . . ?
O4 C64 H64A 109.3 . . ?
C63 C64 H64A 109.3 . . ?
O4 C64 H64B 109.3 . . ?
C63 C64 H64B 109.3 . . ?
H64A C64 H64B 107.9 . . ?
C64 O4 H4A 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.9(6) . . . . ?
C20 C1 C2 C3 175.2(4) . . . . ?
N1 C1 C2 C21 -179.6(4) . . . . ?
C20 C1 C2 C21 -3.5(6) . . . . ?
C1 C2 C3 N2 -5.4(6) . . . . ?
C21 C2 C3 N2 173.4(4) . . . . ?
C1 C2 C3 C4 171.2(4) . . . . ?
C21 C2 C3 C4 -10.0(6) . . . . ?
N2 C3 C4 C5 0.7(5) . . . . ?
C2 C3 C4 C5 -176.4(4) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
C4 C5 C6 N2 0.3(5) . . . . ?
C4 C5 C6 C7 176.7(4) . . . . ?
N2 C6 C7 C8 1.2(7) . . . . ?
C5 C6 C7 C8 -174.7(4) . . . . ?
N2 C6 C7 C32 177.9(4) . . . . ?
C5 C6 C7 C32 2.1(6) . . . . ?
C6 C7 C8 N3 2.3(7) . . . . ?
C32 C7 C8 N3 -174.4(4) . . . . ?
C6 C7 C8 C9 -179.4(4) . . . . ?
C32 C7 C8 C9 3.9(6) . . . . ?
N3 C8 C9 C10 0.2(5) . . . . ?
C7 C8 C9 C10 -178.3(4) . . . . ?
C8 C9 C10 C11 0.8(5) . . . . ?
C9 C10 C11 N3 -1.6(5) . . . . ?
C9 C10 C11 C12 175.4(4) . . . . ?
N3 C11 C12 C13 -0.6(6) . . . . ?
C10 C11 C12 C13 -177.0(4) . . . . ?
N3 C11 C12 C43 176.5(4) . . . . ?
C10 C11 C12 C43 0.1(6) . . . . ?
C11 C12 C13 N4 -2.5(7) . . . . ?
C43 C12 C13 N4 -179.6(4) . . . . ?
C11 C12 C13 C14 179.9(4) . . . . ?
C43 C12 C13 C14 2.8(6) . . . . ?
N4 C13 C14 C15 -1.0(5) . . . . ?
C12 C13 C14 C15 176.9(4) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
C14 C15 C16 N4 -0.3(5) . . . . ?
C14 C15 C16 C17 -179.9(4) . . . . ?
N4 C16 C17 C18 5.1(7) . . . . ?
C15 C16 C17 C18 -175.4(4) . . . . ?
N4 C16 C17 C54 -171.9(3) . . . . ?
C15 C16 C17 C54 7.6(6) . . . . ?
C16 C17 C18 N1 0.0(7) . . . . ?
C54 C17 C18 N1 176.9(3) . . . . ?
C16 C17 C18 C19 -179.3(4) . . . . ?
C54 C17 C18 C19 -2.4(6) . . . . ?
N1 C18 C19 C20 0.4(5) . . . . ?
C17 C18 C19 C20 179.8(4) . . . . ?
C18 C19 C20 C1 -0.8(5) . . . . ?
N1 C1 C20 C19 0.9(5) . . . . ?
C2 C1 C20 C19 -175.7(4) . . . . ?
C1 C2 C21 C22 -63.9(5) . . . . ?
C3 C2 C21 C22 117.3(4) . . . . ?
C1 C2 C21 C26 118.7(4) . . . . ?
C3 C2 C21 C26 -60.1(5) . . . . ?
C26 C21 C22 C23 2.1(6) . . . . ?
C2 C21 C22 C23 -175.4(4) . . . . ?
C21 C22 C23 C24 -0.8(7) . . . . ?
C22 C23 C24 C25 -0.8(6) . . . . ?
C22 C23 C24 Si1 175.1(3) . . . . ?
C23 C24 C25 C26 1.2(6) . . . . ?
Si1 C24 C25 C26 -174.7(3) . . . . ?
C24 C25 C26 C21 0.1(6) . . . . ?
C22 C21 C26 C25 -1.8(6) . . . . ?
C2 C21 C26 C25 175.8(4) . . . . ?
Si1 C29 C30 C31 170.0(4) . . . . ?
C29 C30 C31 O1 -177.8(6) . . . . ?
C29 C30 C31 O1' -64.9(9) . . . . ?
C8 C7 C32 C33 -113.2(5) . . . . ?
C6 C7 C32 C33 69.8(5) . . . . ?
C8 C7 C32 C37 70.2(5) . . . . ?
C6 C7 C32 C37 -106.9(5) . . . . ?
C37 C32 C33 C34 -1.6(7) . . . . ?
C7 C32 C33 C34 -178.3(4) . . . . ?
C32 C33 C34 C35 -0.6(7) . . . . ?
C33 C34 C35 C36 2.7(7) . . . . ?
C33 C34 C35 Si2 -176.2(4) . . . . ?
C34 C35 C36 C37 -2.8(6) . . . . ?
Si2 C35 C36 C37 176.2(3) . . . . ?
C35 C36 C37 C32 0.7(7) . . . . ?
C33 C32 C37 C36 1.5(6) . . . . ?
C7 C32 C37 C36 178.3(4) . . . . ?
Si2 C40 C41 C42 -178.2(5) . . . . ?
C40 C41 C42 O2' 82.6(8) . . . . ?
C40 C41 C42 O2 153.0(7) . . . . ?
C13 C12 C43 C44 74.4(5) . . . . ?
C11 C12 C43 C44 -102.9(5) . . . . ?
C13 C12 C43 C48 -105.9(5) . . . . ?
C11 C12 C43 C48 76.8(5) . . . . ?
C48 C43 C44 C45 3.0(7) . . . . ?
C12 C43 C44 C45 -177.2(4) . . . . ?
C43 C44 C45 C46 1.9(8) . . . . ?
C44 C45 C46 C47 -4.5(7) . . . . ?
C44 C45 C46 Si3 171.8(4) . . . . ?
C45 C46 C47 C48 2.5(7) . . . . ?
Si3 C46 C47 C48 -173.9(4) . . . . ?
C44 C43 C48 C47 -5.1(7) . . . . ?
C12 C43 C48 C47 175.2(4) . . . . ?
C46 C47 C48 C43 2.4(8) . . . . ?
Si3 C51 C52 C53 179.7(6) . . . . ?
C51 C52 C53 O3' 65.5(11) . . . . ?
C51 C52 C53 O3 159.4(7) . . . . ?
C18 C17 C54 C55 -99.0(4) . . . . ?
C16 C17 C54 C55 78.2(4) . . . . ?
C18 C17 C54 C59 78.5(4) . . . . ?
C16 C17 C54 C59 -104.3(4) . . . . ?
C59 C54 C55 C56 0.0 . . . . ?
C17 C54 C55 C56 177.6(4) . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C55 C56 C57 Si4 -176.7(3) . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
Si4 C57 C58 C59 176.6(3) . . . . ?
C57 C58 C59 C54 0.0 . . . . ?
C55 C54 C59 C58 0.0 . . . . ?
C17 C54 C59 C58 -177.5(4) . . . . ?
C69 C65 O5 C67 22.1(7) . . . . ?
C65 O5 C67 C68 -0.7(7) . . . . ?
O5 C67 C68 C69 -20.9(7) . . . . ?
C67 C68 C69 C65 32.7(7) . . . . ?
O5 C65 C69 C68 -34.2(7) . . . . ?
C2 C1 N1 C18 176.0(4) . . . . ?
C20 C1 N1 C18 -0.6(4) . . . . ?
C2 C1 N1 Zn1 12.4(6) . . . . ?
C20 C1 N1 Zn1 -164.2(3) . . . . ?
C17 C18 N1 C1 -179.2(4) . . . . ?
C19 C18 N1 C1 0.2(4) . . . . ?
C17 C18 N1 Zn1 -15.2(6) . . . . ?
C19 C18 N1 Zn1 164.2(3) . . . . ?
C7 C6 N2 C3 -176.2(4) . . . . ?
C5 C6 N2 C3 0.2(4) . . . . ?
C7 C6 N2 Zn1 1.2(6) . . . . ?
C5 C6 N2 Zn1 177.5(3) . . . . ?
C2 C3 N2 C6 176.6(4) . . . . ?
C4 C3 N2 C6 -0.5(4) . . . . ?
C2 C3 N2 Zn1 -0.8(6) . . . . ?
C4 C3 N2 Zn1 -177.8(3) . . . . ?
C12 C11 N3 C8 -175.2(4) . . . . ?
C10 C11 N3 C8 1.7(4) . . . . ?
C12 C11 N3 Zn1 9.8(6) . . . . ?
C10 C11 N3 Zn1 -173.3(3) . . . . ?
C7 C8 N3 C11 177.4(4) . . . . ?
C9 C8 N3 C11 -1.2(4) . . . . ?
C7 C8 N3 Zn1 -7.6(6) . . . . ?
C9 C8 N3 Zn1 173.8(3) . . . . ?
C17 C16 N4 C13 179.2(4) . . . . ?
C15 C16 N4 C13 -0.3(4) . . . . ?
C17 C16 N4 Zn1 6.1(6) . . . . ?
C15 C16 N4 Zn1 -173.4(3) . . . . ?
C12 C13 N4 C16 -177.1(4) . . . . ?
C14 C13 N4 C16 0.8(4) . . . . ?
C12 C13 N4 Zn1 -4.1(6) . . . . ?
C14 C13 N4 Zn1 173.8(3) . . . . ?
C30 C29 Si1 C28 68.5(5) . . . . ?
C30 C29 Si1 C27 -170.6(5) . . . . ?
C30 C29 Si1 C24 -52.7(5) . . . . ?
C23 C24 Si1 C29 -63.9(4) . . . . ?
C25 C24 Si1 C29 111.8(4) . . . . ?
C23 C24 Si1 C28 174.7(4) . . . . ?
C25 C24 Si1 C28 -9.5(5) . . . . ?
C23 C24 Si1 C27 53.1(5) . . . . ?
C25 C24 Si1 C27 -131.1(5) . . . . ?
C41 C40 Si2 C39 -53.1(5) . . . . ?
C41 C40 Si2 C38 -175.4(5) . . . . ?
C41 C40 Si2 C35 65.6(5) . . . . ?
C36 C35 Si2 C39 37.1(4) . . . . ?
C34 C35 Si2 C39 -143.9(4) . . . . ?
C36 C35 Si2 C38 160.2(4) . . . . ?
C34 C35 Si2 C38 -20.9(4) . . . . ?
C36 C35 Si2 C40 -81.1(4) . . . . ?
C34 C35 Si2 C40 97.8(4) . . . . ?
C52 C51 Si3 C50 -53.8(6) . . . . ?
C52 C51 Si3 C49 -173.3(5) . . . . ?
C52 C51 Si3 C46 67.0(6) . . . . ?
C47 C46 Si3 C50 -129.6(4) . . . . ?
C45 C46 Si3 C50 54.3(5) . . . . ?
C47 C46 Si3 C49 -8.8(5) . . . . ?
C45 C46 Si3 C49 175.1(4) . . . . ?
C47 C46 Si3 C51 111.7(5) . . . . ?
C45 C46 Si3 C51 -64.4(5) . . . . ?
C63 C62 Si4 C61 40.9(4) . . . . ?
C63 C62 Si4 C60 -79.1(3) . . . . ?
C63 C62 Si4 C57 159.2(3) . . . . ?
C56 C57 Si4 C61 -18.5(3) . . . . ?
C58 C57 Si4 C61 164.8(3) . . . . ?
C56 C57 Si4 C62 -139.4(3) . . . . ?
C58 C57 Si4 C62 44.0(3) . . . . ?
C56 C57 Si4 C60 100.8(3) . . . . ?
C58 C57 Si4 C60 -75.9(3) . . . . ?
C11 N3 Zn1 N2 -178.7(3) . . . . ?
C8 N3 Zn1 N2 7.3(3) . . . . ?
C11 N3 Zn1 N4 -11.6(3) . . . . ?
C8 N3 Zn1 N4 174.4(3) . . . . ?
C11 N3 Zn1 N1 -94.2(5) . . . . ?
C8 N3 Zn1 N1 91.8(5) . . . . ?
C11 N3 Zn1 O4 84.0(3) . . . 1_655 ?
C8 N3 Zn1 O4 -90.0(3) . . . 1_655 ?
C6 N2 Zn1 N3 -4.3(3) . . . . ?
C3 N2 Zn1 N3 172.6(3) . . . . ?
C6 N2 Zn1 N4 -86.7(6) . . . . ?
C3 N2 Zn1 N4 90.2(6) . . . . ?
C6 N2 Zn1 N1 -169.0(3) . . . . ?
C3 N2 Zn1 N1 7.9(3) . . . . ?
C6 N2 Zn1 O4 96.0(3) . . . 1_655 ?
C3 N2 Zn1 O4 -87.1(3) . . . 1_655 ?
C16 N4 Zn1 N3 -179.3(3) . . . . ?
C13 N4 Zn1 N3 8.9(3) . . . . ?
C16 N4 Zn1 N2 -96.7(6) . . . . ?
C13 N4 Zn1 N2 91.5(6) . . . . ?
C16 N4 Zn1 N1 -14.6(3) . . . . ?
C13 N4 Zn1 N1 173.6(3) . . . . ?
C16 N4 Zn1 O4 80.5(3) . . . 1_655 ?
C13 N4 Zn1 O4 -91.2(3) . . . 1_655 ?
C1 N1 Zn1 N3 -98.0(5) . . . . ?
C18 N1 Zn1 N3 101.1(5) . . . . ?
C1 N1 Zn1 N2 -13.3(3) . . . . ?
C18 N1 Zn1 N2 -174.2(3) . . . . ?
C1 N1 Zn1 N4 179.5(3) . . . . ?
C18 N1 Zn1 N4 18.7(3) . . . . ?
C1 N1 Zn1 O4 83.8(3) . . . 1_655 ?
C18 N1 Zn1 O4 -77.0(3) . . . 1_655 ?
C73 O6 C70 C71 6(3) . . . . ?
C70 O6 C73 C72 -24(3) . . . . ?
C71 C72 C73 O6 31(2) . . . . ?
O6 C70 C71 C72 14(3) . . . . ?
C73 C72 C71 C70 -27(2) . . . . ?
C73' O6' C70' C71' 12(3) . . . . ?
C70' O6' C73' C72' 17(3) . . . . ?
C71' C72' C73' O6' -38(3) . . . . ?
C73' C72' C71' C70' 44(2) . . . . ?
O6' C70' C71' C72' -36(3) . . . . ?
Si4 C62 C63 C64 169.4(3) . . . . ?
C62 C63 C64 O4 60.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        60.47
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         1.794
_refine_diff_density_min         -1.695
_refine_diff_density_rms         0.083
_database_code_depnum_ccdc_archive 'CCDC 976303'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_zak6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C176 H206 N4 Si16), 6(C2 H6 O), C2 H5, H O'
_chemical_formula_sum            'C366 H454 N8 O7 Si32'
_chemical_formula_weight         5976.28

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'
O O 0.0106 0.0060 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   15.0021(10)
_cell_length_b                   25.14080(10)
_cell_length_c                   28.4875(11)
_cell_angle_alpha                111.449(8)
_cell_angle_beta                 90.029(4)
_cell_angle_gamma                107.324(4)
_cell_volume                     9474.1(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    205
_cell_measurement_reflns_used    69157
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      24.91


_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3210
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78137
_exptl_absorpt_correction_T_max  0.99999
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      205
_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 Smart ccd 1k'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  50
_diffrn_standards_decay_%        0
_diffrn_reflns_number            71422
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0946
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         25.00
_reflns_number_total             30684
_reflns_number_gt                17175
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Smart
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 Crystals made availabe of that were tiny needles only and were thus measured
 at lower temperature. Due to very long exposure times the selected crystal did
 however start to "ice", making it impossible to get reliable data above a data
 completness of ca. 92 %. Furthermore, the ratio between unique and observed
 reflections is with ca. 60 % comparatively low.
 For that reasons several atoms are alerted by the checkcif procedure as having
 large ADP max/min ratio etc. Most probably these alerts appear due to less
 sufficient data completeness and/or unresolved disorder.
 Furthermore, a large remaining unrefined electron density peak (Q1) of ca.
 1.9 e/A3 is alerted, whereby the unrefined electron density peak comprise
 0.9 e/A3 only. The position of the Q1 peak ca. 2 A away from the EtOH oxygen
 atom O5 indicates this solvent molecule as disordered, although all trials to
 refine it disordered gave unreliable results.
 
;

_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)+(0.1684P)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         30684
_refine_ls_number_parameters     1973
_refine_ls_number_restraints     384
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.0857
_refine_ls_wR_factor_ref         0.2776
_refine_ls_wR_factor_gt          0.2552
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.002

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
C1 C 1.0972(3) -0.0646(2) -0.08751(17) 0.0253(11) Uani 1 1 d . . .
C2 C 1.1184(4) -0.1204(2) -0.11175(18) 0.0321(12) Uani 1 1 d . . .
H2 H 1.1465 -0.1313 -0.1414 0.039 Uiso 1 1 calc R . .
C3 C 1.0895(4) -0.1534(2) -0.08313(18) 0.0295(12) Uani 1 1 d . . .
H3 H 1.0952 -0.1910 -0.0888 0.035 Uiso 1 1 calc R . .
C4 C 1.0476(3) -0.1187(2) -0.04170(17) 0.0239(11) Uani 1 1 d . . .
C5 C 1.0016(3) -0.1406(2) -0.00602(17) 0.0225(10) Uani 1 1 d . . .
C6 C 0.9515(3) -0.1108(2) 0.03050(17) 0.0225(10) Uani 1 1 d . . .
C7 C 0.9037(3) -0.1314(2) 0.06700(17) 0.0241(11) Uani 1 1 d . . .
H7 H 0.8969 -0.1682 0.0696 0.029 Uiso 1 1 calc R . .
C8 C 0.8700(3) -0.0879(2) 0.09725(18) 0.0268(11) Uani 1 1 d . . .
H8 H 0.8350 -0.0902 0.1238 0.032 Uiso 1 1 calc R . .
C9 C 0.8971(3) -0.0380(2) 0.08148(17) 0.0243(11) Uani 1 1 d . . .
C10 C 1.0041(3) -0.2005(2) -0.00815(17) 0.0242(11) Uani 1 1 d . . .
C11 C 0.9217(4) -0.2501(2) -0.02219(19) 0.0296(12) Uani 1 1 d . . .
H11 H 0.8652 -0.2464 -0.0317 0.035 Uiso 1 1 calc R . .
C12 C 0.9238(4) -0.3049(2) -0.02207(19) 0.0322(12) Uani 1 1 d . . .
H12 H 0.8680 -0.3370 -0.0309 0.039 Uiso 1 1 calc R . .
C12A C 0.7177(13) 0.6128(8) 0.7613(5) 0.102(4) Uani 0.521(11) 1 d PDU A 1
H12A H 0.7244 0.5957 0.7845 0.122 Uiso 0.521(11) 1 calc PR A 1
H12B H 0.7217 0.6532 0.7728 0.122 Uiso 0.521(11) 1 calc PR A 1
C12B C 0.7062(14) 0.5393(8) 0.7261(7) 0.102(4) Uani 0.479(11) 1 d PDU A 2
H12C H 0.7164 0.5442 0.7599 0.122 Uiso 0.479(11) 1 calc PR A 2
H12D H 0.6979 0.5020 0.7002 0.122 Uiso 0.479(11) 1 calc PR A 2
C13 C 1.0070(4) -0.3132(2) -0.00915(17) 0.0253(11) Uani 1 1 d . . .
C14 C 1.0905(4) -0.2629(2) 0.00352(18) 0.0294(12) Uani 1 1 d . . .
H14 H 1.1476 -0.2668 0.0117 0.035 Uiso 1 1 calc R . .
C15 C 1.0879(3) -0.2081(2) 0.00382(17) 0.0257(11) Uani 1 1 d . . .
H15 H 1.1435 -0.1758 0.0122 0.031 Uiso 1 1 calc R . .
C16 C 1.0224(4) -0.3753(2) 0.06438(18) 0.0281(11) Uani 1 1 d . . .
C17 C 0.9577(4) -0.4114(2) 0.08477(19) 0.0337(12) Uani 1 1 d . . .
H17 H 0.9076 -0.4431 0.0631 0.040 Uiso 1 1 calc R . .
C18 C 0.9655(4) -0.4015(2) 0.1359(2) 0.0381(13) Uani 1 1 d . . .
H18 H 0.9201 -0.4265 0.1475 0.046 Uiso 1 1 calc R . .
C19 C 1.0396(4) -0.3551(2) 0.1709(2) 0.0386(13) Uani 1 1 d . . .
C20 C 1.1063(4) -0.3189(2) 0.1506(2) 0.0386(13) Uani 1 1 d . . .
H20 H 1.1572 -0.2879 0.1722 0.046 Uiso 1 1 calc R . .
C21 C 1.0983(4) -0.3283(2) 0.0993(2) 0.0341(12) Uani 1 1 d . . .
H21 H 1.1435 -0.3033 0.0877 0.041 Uiso 1 1 calc R . .
C22 C 1.0741(6) -0.2582(4) 0.2780(3) 0.091(3) Uani 1 1 d . . .
H22A H 1.1281 -0.2344 0.2684 0.136 Uiso 1 1 calc R . .
H22B H 1.0845 -0.2498 0.3136 0.136 Uiso 1 1 calc R . .
H22C H 1.0197 -0.2483 0.2713 0.136 Uiso 1 1 calc R . .
C23 C 0.9504(6) -0.3906(4) 0.2565(3) 0.090(3) Uani 1 1 d . . .
H23A H 0.9438 -0.4320 0.2363 0.136 Uiso 1 1 calc R . .
H23B H 0.8947 -0.3821 0.2495 0.136 Uiso 1 1 calc R . .
H23C H 0.9593 -0.3838 0.2919 0.136 Uiso 1 1 calc R . .
C24 C 1.1635(5) -0.3567(4) 0.2555(2) 0.069(2) Uani 1 1 d D . .
H24A H 1.1524 -0.3998 0.2392 0.083 Uiso 1 1 calc R B 1
H24B H 1.2150 -0.3367 0.2410 0.083 Uiso 1 1 calc R B 1
C25 C 1.1927(13) -0.3368(15) 0.3118(5) 0.103(8) Uani 0.75(5) 1 d PD C 1
H25 H 1.2242 -0.2959 0.3295 0.124 Uiso 0.75(5) 1 calc PR C 1
C26 C 1.1792(17) -0.369(2) 0.3366(10) 0.239(19) Uani 0.75(5) 1 d PD C 1
H26A H 1.1480 -0.4102 0.3207 0.287 Uiso 0.75(5) 1 calc PR C 1
H26B H 1.2001 -0.3521 0.3712 0.287 Uiso 0.75(5) 1 calc PR C 1
C25' C 1.181(4) -0.353(2) 0.3088(10) 0.09(2) Uani 0.25(5) 1 d PD C 2
H25' H 1.1910 -0.3143 0.3324 0.111 Uiso 0.25(5) 1 calc PR C 2
C26' C 1.185(4) -0.3875(14) 0.3302(12) 0.049(14) Uani 0.25(5) 1 d PD C 2
H26C H 1.1765 -0.4280 0.3111 0.059 Uiso 0.25(5) 1 calc PR C 2
H26D H 1.1977 -0.3728 0.3654 0.059 Uiso 0.25(5) 1 calc PR C 2
C27 C 0.8966(4) -0.4471(2) -0.03867(19) 0.0310(12) Uani 1 1 d . . .
C28 C 0.8100(4) -0.4448(2) -0.0215(2) 0.0366(13) Uani 1 1 d . . .
H28 H 0.8088 -0.4128 0.0079 0.044 Uiso 1 1 calc R . .
C29 C 0.7254(4) -0.4891(2) -0.0472(2) 0.0398(14) Uani 1 1 d . . .
H29 H 0.6690 -0.4857 -0.0351 0.048 Uiso 1 1 calc R . .
C30 C 0.7243(4) -0.5388(2) -0.0913(2) 0.0404(14) Uani 1 1 d . . .
C31 C 0.8123(4) -0.5404(2) -0.1083(2) 0.0397(14) Uani 1 1 d . . .
H31 H 0.8145 -0.5725 -0.1374 0.048 Uiso 1 1 calc R . .
C32 C 0.8954(4) -0.4956(2) -0.0827(2) 0.0356(13) Uani 1 1 d . . .
H32 H 0.9518 -0.4980 -0.0953 0.043 Uiso 1 1 calc R . .
C33 C 0.5237(5) -0.6030(3) -0.0777(3) 0.067(2) Uani 1 1 d . . .
H33A H 0.5111 -0.5653 -0.0648 0.100 Uiso 1 1 calc R . .
H33B H 0.5486 -0.6098 -0.0502 0.100 Uiso 1 1 calc R . .
H33C H 0.4665 -0.6351 -0.0944 0.100 Uiso 1 1 calc R . .
C34 C 0.6365(5) -0.6738(3) -0.1494(3) 0.0587(18) Uani 1 1 d . . .
H34A H 0.6816 -0.6721 -0.1731 0.088 Uiso 1 1 calc R . .
H34B H 0.5795 -0.7061 -0.1663 0.088 Uiso 1 1 calc R . .
H34C H 0.6615 -0.6807 -0.1219 0.088 Uiso 1 1 calc R . .
C35 C 0.5597(6) -0.5870(4) -0.1774(3) 0.081(2) Uani 1 1 d D . .
H35A H 0.5003 -0.6187 -0.1926 0.097 Uiso 1 1 calc R D 1
H35B H 0.5466 -0.5491 -0.1634 0.097 Uiso 1 1 calc R D 1
C36 C 0.6207(16) -0.5850(13) -0.2177(7) 0.095(8) Uani 0.57(2) 1 d PD E 1
H36 H 0.6211 -0.6224 -0.2406 0.114 Uiso 0.57(2) 1 calc PR E 1
C37 C 0.6722(17) -0.5405(9) -0.2259(8) 0.150(10) Uani 0.57(2) 1 d PD E 1
H37A H 0.6754 -0.5016 -0.2046 0.180 Uiso 0.57(2) 1 calc PR E 1
H37B H 0.7071 -0.5464 -0.2532 0.180 Uiso 0.57(2) 1 calc PR E 1
C36' C 0.625(2) -0.5780(14) -0.2145(8) 0.077(7) Uani 0.43(2) 1 d PD E 2
H36' H 0.6828 -0.5471 -0.2039 0.092 Uiso 0.43(2) 1 calc PR E 2
C37' C 0.6034(15) -0.6123(8) -0.2606(7) 0.077(7) Uani 0.43(2) 1 d PD E 2
H37C H 0.5460 -0.6432 -0.2712 0.092 Uiso 0.43(2) 1 calc PR E 2
H37D H 0.6444 -0.6069 -0.2842 0.092 Uiso 0.43(2) 1 calc PR E 2
C38 C 1.1142(4) -0.4031(2) -0.03541(19) 0.0304(12) Uani 1 1 d . . .
C39 C 1.1803(4) -0.4200(2) -0.01326(19) 0.0319(12) Uani 1 1 d . . .
H39 H 1.1726 -0.4224 0.0184 0.038 Uiso 1 1 calc R . .
C40 C 1.2552(4) -0.4330(2) -0.0370(2) 0.0380(13) Uani 1 1 d . . .
H40 H 1.2968 -0.4438 -0.0209 0.046 Uiso 1 1 calc R . .
C41 C 1.2712(4) -0.4303(2) -0.0852(2) 0.0427(14) Uani 1 1 d . . .
C42 C 1.2047(5) -0.4145(3) -0.1074(2) 0.0502(16) Uani 1 1 d . . .
H42 H 1.2113 -0.4130 -0.1394 0.060 Uiso 1 1 calc R . .
C43 C 1.1297(4) -0.4011(3) -0.0832(2) 0.0409(14) Uani 1 1 d . . .
H43 H 1.0881 -0.3903 -0.0993 0.049 Uiso 1 1 calc R . .
C44 C 1.4425(6) -0.4700(4) -0.0775(4) 0.096(3) Uani 1 1 d . . .
H44A H 1.4645 -0.4375 -0.0449 0.144 Uiso 1 1 calc R . .
H44B H 1.4953 -0.4787 -0.0939 0.144 Uiso 1 1 calc R . .
H44C H 1.4030 -0.5052 -0.0729 0.144 Uiso 1 1 calc R . .
C45 C 1.3321(7) -0.5104(4) -0.1801(3) 0.113(4) Uani 1 1 d . . .
H45A H 1.2969 -0.4988 -0.2007 0.170 Uiso 1 1 calc R . .
H45B H 1.2925 -0.5457 -0.1759 0.170 Uiso 1 1 calc R . .
H45C H 1.3850 -0.5189 -0.1965 0.170 Uiso 1 1 calc R . .
C46 C 1.4536(6) -0.3791(4) -0.1246(4) 0.106(3) Uani 1 1 d DU . .
H46A H 1.4211 -0.3698 -0.1485 0.128 Uiso 1 1 calc R . .
H46B H 1.4666 -0.3454 -0.0921 0.128 Uiso 1 1 calc R . .
C47 C 1.5489(9) -0.3857(5) -0.1434(6) 0.154(5) Uani 1 1 d DU . .
H47 H 1.5457 -0.4069 -0.1782 0.185 Uiso 1 1 calc R . .
C48 C 1.6355(10) -0.3654(8) -0.1171(8) 0.245(10) Uani 1 1 d DU . .
H48A H 1.6444 -0.3438 -0.0822 0.294 Uiso 1 1 calc R . .
H48B H 1.6861 -0.3731 -0.1340 0.294 Uiso 1 1 calc R . .
C49 C 0.8826(3) 0.0175(2) 0.10582(17) 0.0257(11) Uani 1 1 d . . .
C50 C 0.8483(4) 0.0288(2) 0.15664(18) 0.0281(11) Uani 1 1 d . . .
C51 C 0.7650(4) 0.0414(2) 0.16790(19) 0.0359(13) Uani 1 1 d . . .
H51 H 0.7251 0.0400 0.1422 0.043 Uiso 1 1 calc R . .
C52 C 0.7401(4) 0.0563(3) 0.2174(2) 0.0398(14) Uani 1 1 d . . .
H52 H 0.6849 0.0658 0.2241 0.048 Uiso 1 1 calc R . .
C53 C 0.7965(4) 0.0572(2) 0.25662(19) 0.0325(12) Uani 1 1 d . . .
C54 C 0.8796(4) 0.0432(2) 0.24461(19) 0.0350(13) Uani 1 1 d . . .
H54 H 0.9185 0.0432 0.2701 0.042 Uiso 1 1 calc R . .
C55 C 0.9054(4) 0.0293(2) 0.19623(19) 0.0320(12) Uani 1 1 d . . .
H55 H 0.9610 0.0203 0.1897 0.038 Uiso 1 1 calc R . .
C56 C 0.7010(4) 0.0031(2) 0.33151(18) 0.0309(12) Uani 1 1 d . . .
C57 C 0.6371(3) -0.0003(2) 0.36644(19) 0.0304(12) Uani 1 1 d . . .
H57 H 0.6207 0.0337 0.3848 0.036 Uiso 1 1 calc R . .
C58 C 0.5972(4) -0.0532(2) 0.3747(2) 0.0365(13) Uani 1 1 d . . .
H58 H 0.5539 -0.0538 0.3980 0.044 Uiso 1 1 calc R . .
C59 C 0.6204(4) -0.1057(2) 0.3486(2) 0.0352(13) Uani 1 1 d . . .
C60 C 0.6878(5) -0.1004(3) 0.3155(2) 0.0602(19) Uani 1 1 d . . .
H60 H 0.7075 -0.1334 0.2986 0.072 Uiso 1 1 calc R . .
C61 C 0.7262(6) -0.0487(3) 0.3066(3) 0.064(2) Uani 1 1 d . . .
H61 H 0.7700 -0.0481 0.2836 0.077 Uiso 1 1 calc R . .
C62 C 0.5900(6) -0.1595(3) 0.4314(3) 0.069(2) Uani 1 1 d . . .
H62A H 0.5613 -0.1299 0.4501 0.104 Uiso 1 1 calc R . .
H62B H 0.6564 -0.1440 0.4423 0.104 Uiso 1 1 calc R . .
H62C H 0.5630 -0.1957 0.4376 0.104 Uiso 1 1 calc R . .
C63 C 0.6248(6) -0.2336(3) 0.3256(3) 0.077(2) Uani 1 1 d . . .
H63A H 0.6917 -0.2172 0.3352 0.116 Uiso 1 1 calc R . .
H63B H 0.6111 -0.2439 0.2899 0.116 Uiso 1 1 calc R . .
H63C H 0.6005 -0.2691 0.3332 0.116 Uiso 1 1 calc R . .
C64 C 0.4381(5) -0.2033(3) 0.3465(3) 0.0646(19) Uani 1 1 d . . .
H64A H 0.4116 -0.2374 0.3562 0.077 Uiso 1 1 calc R . .
H64B H 0.4138 -0.1714 0.3664 0.077 Uiso 1 1 calc R . .
C65 C 0.4068(6) -0.2218(3) 0.2913(3) 0.074(2) Uani 1 1 d . . .
H65 H 0.4124 -0.2582 0.2694 0.089 Uiso 1 1 calc R . .
C66 C 0.3721(6) -0.1919(3) 0.2703(3) 0.091(3) Uani 1 1 d . . .
H66A H 0.3650 -0.1552 0.2905 0.109 Uiso 1 1 calc R . .
H66B H 0.3548 -0.2077 0.2354 0.109 Uiso 1 1 calc R . .
C67 C 0.6914(4) 0.1281(2) 0.33525(18) 0.0274(11) Uani 1 1 d . . .
C68 C 0.5999(4) 0.1082(2) 0.30974(18) 0.0287(12) Uani 1 1 d . . .
H68 H 0.5732 0.0681 0.2880 0.034 Uiso 1 1 calc R . .
C69 C 0.5490(4) 0.1484(2) 0.31678(19) 0.0310(12) Uani 1 1 d . . .
H69 H 0.4883 0.1341 0.3000 0.037 Uiso 1 1 calc R . .
C70 C 0.5869(4) 0.2098(2) 0.34847(19) 0.0305(12) Uani 1 1 d . . .
C71 C 0.6781(4) 0.2283(2) 0.37303(19) 0.0329(12) Uani 1 1 d . . .
H71 H 0.7053 0.2684 0.3948 0.039 Uiso 1 1 calc R . .
C72 C 0.7291(4) 0.1887(2) 0.36585(19) 0.0287(11) Uani 1 1 d . . .
H72 H 0.7903 0.2033 0.3820 0.034 Uiso 1 1 calc R . .
C73 C 0.4007(5) 0.2287(3) 0.3265(3) 0.074(2) Uani 1 1 d . . .
H73A H 0.3676 0.1940 0.3336 0.112 Uiso 1 1 calc R . .
H73B H 0.4069 0.2166 0.2909 0.112 Uiso 1 1 calc R . .
H73C H 0.3664 0.2570 0.3358 0.112 Uiso 1 1 calc R . .
C74 C 0.5064(6) 0.2885(4) 0.4370(3) 0.079(2) Uani 1 1 d . . .
H74A H 0.4701 0.2538 0.4433 0.119 Uiso 1 1 calc R . .
H74B H 0.4753 0.3185 0.4471 0.119 Uiso 1 1 calc R . .
H74C H 0.5677 0.3047 0.4561 0.119 Uiso 1 1 calc R . .
C75 C 0.5897(5) 0.3325(3) 0.3525(3) 0.068(2) Uani 1 1 d . . .
H75A H 0.5545 0.3605 0.3583 0.082 Uiso 1 1 calc R . .
H75B H 0.6475 0.3526 0.3758 0.082 Uiso 1 1 calc R . .
C76 C 0.6125(6) 0.3124(3) 0.2974(3) 0.074(2) Uani 1 1 d . . .
H76 H 0.6585 0.2936 0.2904 0.089 Uiso 1 1 calc R . .
C77 C 0.5751(6) 0.3186(4) 0.2591(4) 0.094(3) Uani 1 1 d . . .
H77A H 0.5287 0.3371 0.2637 0.113 Uiso 1 1 calc R . .
H77B H 0.5949 0.3046 0.2272 0.113 Uiso 1 1 calc R . .
C78 C 0.8773(4) 0.1140(2) 0.36850(18) 0.0295(12) Uani 1 1 d . . .
C79 C 0.9472(4) 0.1643(2) 0.3666(2) 0.0347(13) Uani 1 1 d . . .
H79 H 0.9370 0.1802 0.3431 0.042 Uiso 1 1 calc R . .
C80 C 1.0304(4) 0.1908(3) 0.3984(2) 0.0410(14) Uani 1 1 d . . .
H80 H 1.0743 0.2245 0.3962 0.049 Uiso 1 1 calc R . .
C81 C 1.0513(4) 0.1684(3) 0.4342(2) 0.0420(14) Uani 1 1 d . . .
C82 C 0.9811(4) 0.1191(3) 0.4367(2) 0.0500(16) Uani 1 1 d . . .
H82 H 0.9910 0.1038 0.4608 0.060 Uiso 1 1 calc R . .
C83 C 0.8973(4) 0.0921(3) 0.4049(2) 0.0398(14) Uani 1 1 d . . .
H83 H 0.8531 0.0587 0.4075 0.048 Uiso 1 1 calc R . .
C84 C 1.2354(5) 0.2748(3) 0.4724(3) 0.076(2) Uani 1 1 d . . .
H84A H 1.2447 0.2699 0.4379 0.115 Uiso 1 1 calc R . .
H84B H 1.2953 0.2907 0.4927 0.115 Uiso 1 1 calc R . .
H84C H 1.2001 0.3022 0.4853 0.115 Uiso 1 1 calc R . .
C85 C 1.2387(6) 0.1462(4) 0.4493(3) 0.090(3) Uani 1 1 d . . .
H85A H 1.2047 0.1079 0.4505 0.135 Uiso 1 1 calc R . .
H85B H 1.2985 0.1623 0.4698 0.135 Uiso 1 1 calc R . .
H85C H 1.2483 0.1413 0.4149 0.135 Uiso 1 1 calc R . .
C86 C 1.1494(5) 0.2077(3) 0.5415(3) 0.066(2) Uani 1 1 d . . .
H86A H 1.1158 0.1682 0.5414 0.079 Uiso 1 1 calc R . .
H86B H 1.2099 0.2221 0.5617 0.079 Uiso 1 1 calc R . .
C87 C 1.0949(5) 0.2498(4) 0.5661(3) 0.0638(19) Uani 1 1 d . . .
H87 H 1.1244 0.2905 0.5731 0.077 Uiso 1 1 calc R . .
C88 C 1.0097(5) 0.2347(4) 0.5786(3) 0.072(2) Uani 1 1 d . . .
H88A H 0.9773 0.1945 0.5724 0.087 Uiso 1 1 calc R . .
H88B H 0.9817 0.2642 0.5938 0.087 Uiso 1 1 calc R . .
C101 C 0.6620(3) 0.0645(2) 0.58758(17) 0.0261(11) Uani 1 1 d . . .
C102 C 0.7388(4) 0.1206(2) 0.61216(18) 0.0307(12) Uani 1 1 d . . .
H102 H 0.7775 0.1316 0.6420 0.037 Uiso 1 1 calc R . .
C103 C 0.7434(3) 0.1536(2) 0.58348(18) 0.0296(12) Uani 1 1 d . . .
H103 H 0.7870 0.1911 0.5890 0.035 Uiso 1 1 calc R . .
C104 C 0.6660(3) 0.1187(2) 0.54189(17) 0.0228(10) Uani 1 1 d . . .
C105 C 0.6419(3) 0.1408(2) 0.50630(17) 0.0232(10) Uani 1 1 d . . .
C106 C 0.5621(3) 0.11072(19) 0.46942(16) 0.0210(10) Uani 1 1 d . . .
C107 C 0.5352(3) 0.1319(2) 0.43349(17) 0.0244(11) Uani 1 1 d . . .
H107 H 0.5652 0.1689 0.4314 0.029 Uiso 1 1 calc R . .
C108 C 0.4576(3) 0.0882(2) 0.40251(18) 0.0254(11) Uani 1 1 d . . .
H108 H 0.4249 0.0904 0.3759 0.030 Uiso 1 1 calc R . .
C109 C 0.4358(3) 0.0381(2) 0.41860(17) 0.0218(10) Uani 1 1 d . . .
C110 C 0.7040(3) 0.2002(2) 0.50825(17) 0.0235(11) Uani 1 1 d . . .
C111 C 0.6711(4) 0.2506(2) 0.52216(19) 0.0303(12) Uani 1 1 d . . .
H111 H 0.6106 0.2468 0.5312 0.036 Uiso 1 1 calc R . .
C112 C 0.7283(4) 0.3053(2) 0.52239(19) 0.0319(12) Uani 1 1 d . . .
H112 H 0.7051 0.3377 0.5317 0.038 Uiso 1 1 calc R . .
C113 C 0.8202(3) 0.3135(2) 0.50903(17) 0.0261(11) Uani 1 1 d . . .
C114 C 0.8536(4) 0.2628(2) 0.49633(18) 0.0289(11) Uani 1 1 d . . .
H114 H 0.9147 0.2667 0.4883 0.035 Uiso 1 1 calc R . .
C115 C 0.7954(3) 0.2077(2) 0.49582(17) 0.0261(11) Uani 1 1 d . . .
H115 H 0.8182 0.1752 0.4870 0.031 Uiso 1 1 calc R . .
C116 C 0.8443(4) 0.4469(2) 0.53887(19) 0.0290(12) Uani 1 1 d . . .
C117 C 0.7548(4) 0.4447(2) 0.5216(2) 0.0361(13) Uani 1 1 d . . .
H117 H 0.7215 0.4129 0.4921 0.043 Uiso 1 1 calc R . .
C118 C 0.7147(4) 0.4891(2) 0.5474(2) 0.0386(13) Uani 1 1 d . . .
H118 H 0.6548 0.4856 0.5353 0.046 Uiso 1 1 calc R . .
C119 C 0.7629(4) 0.5388(2) 0.5914(2) 0.0354(13) Uani 1 1 d . A .
C120 C 0.8520(4) 0.5405(2) 0.6083(2) 0.0376(13) Uani 1 1 d . . .
H120 H 0.8859 0.5727 0.6374 0.045 Uiso 1 1 calc R . .
C121 C 0.8912(4) 0.4959(2) 0.58292(19) 0.0333(12) Uani 1 1 d . . .
H121 H 0.9503 0.4988 0.5957 0.040 Uiso 1 1 calc R . .
C122 C 0.8106(5) 0.6740(3) 0.6489(3) 0.0562(17) Uani 1 1 d . A .
H12E H 0.7860 0.7064 0.6657 0.084 Uiso 1 1 calc R . .
H12F H 0.8418 0.6806 0.6211 0.084 Uiso 1 1 calc R . .
H12G H 0.8547 0.6726 0.6725 0.084 Uiso 1 1 calc R . .
C123 C 0.6268(5) 0.6028(3) 0.5764(3) 0.0622(19) Uani 1 1 d . A .
H12H H 0.5763 0.5653 0.5636 0.093 Uiso 1 1 calc R . .
H12I H 0.6590 0.6090 0.5488 0.093 Uiso 1 1 calc R . .
H12J H 0.6020 0.6353 0.5926 0.093 Uiso 1 1 calc R . .
C124 C 0.6456(5) 0.5868(4) 0.6772(3) 0.078(2) Uani 1 1 d DU A .
H12K H 0.6202 0.6195 0.6934 0.094 Uiso 1 1 calc R . .
H12L H 0.5930 0.5498 0.6628 0.094 Uiso 1 1 calc R . .
C125 C 0.7036(6) 0.5822(4) 0.7158(3) 0.087(2) Uani 1 1 d DU . .
H125 H 0.7329 0.5527 0.7045 0.104 Uiso 1 1 calc R A 1
C127 C 1.0179(3) 0.4032(2) 0.53518(18) 0.0283(11) Uani 1 1 d . . .
C128 C 1.0308(4) 0.4009(2) 0.5833(2) 0.0404(14) Uani 1 1 d . . .
H128 H 0.9784 0.3900 0.5993 0.048 Uiso 1 1 calc R . .
C129 C 1.1194(4) 0.4145(3) 0.6071(2) 0.0476(16) Uani 1 1 d . . .
H129 H 1.1249 0.4127 0.6390 0.057 Uiso 1 1 calc R . .
C130 C 1.2010(4) 0.4308(2) 0.5852(2) 0.0405(14) Uani 1 1 d . . .
C131 C 1.1878(4) 0.4329(2) 0.5368(2) 0.0380(13) Uani 1 1 d . . .
H131 H 1.2401 0.4432 0.5205 0.046 Uiso 1 1 calc R . .
C132 C 1.0995(4) 0.4199(2) 0.51307(19) 0.0311(12) Uani 1 1 d . . .
H132 H 1.0940 0.4224 0.4815 0.037 Uiso 1 1 calc R . .
C133 C 1.3421(7) 0.5102(4) 0.6806(3) 0.108(3) Uani 1 1 d . . .
H13A H 1.2952 0.4982 0.7009 0.161 Uiso 1 1 calc R . .
H13B H 1.3378 0.5457 0.6766 0.161 Uiso 1 1 calc R . .
H13C H 1.4034 0.5187 0.6971 0.161 Uiso 1 1 calc R . .
C134 C 1.4127(5) 0.4703(4) 0.5771(3) 0.092(3) Uani 1 1 d . . .
H13D H 1.4019 0.4380 0.5445 0.138 Uiso 1 1 calc R . .
H13E H 1.4742 0.4787 0.5933 0.138 Uiso 1 1 calc R . .
H13F H 1.4085 0.5057 0.5730 0.138 Uiso 1 1 calc R . .
C135 C 1.3327(6) 0.3782(4) 0.6239(4) 0.102(3) Uani 1 1 d D . .
H13G H 1.2897 0.3681 0.6471 0.123 Uiso 1 1 calc R . .
H13H H 1.3135 0.3449 0.5911 0.123 Uiso 1 1 calc R . .
C136 C 1.4338(8) 0.3855(5) 0.6439(6) 0.151(6) Uani 1 1 d D . .
H136 H 1.4506 0.4054 0.6789 0.181 Uiso 1 1 calc R . .
C137 C 1.5011(10) 0.3665(8) 0.6171(8) 0.256(13) Uani 1 1 d D . .
H13I H 1.4888 0.3463 0.5820 0.308 Uiso 1 1 calc R . .
H13J H 1.5593 0.3738 0.6338 0.308 Uiso 1 1 calc R . .
C138 C 0.8978(3) 0.3750(2) 0.43550(18) 0.0272(11) Uani 1 1 d . . .
C139 C 0.8690(4) 0.4116(2) 0.4156(2) 0.0334(12) Uani 1 1 d . . .
H139 H 0.8513 0.4436 0.4375 0.040 Uiso 1 1 calc R . .
C140 C 0.8661(4) 0.4012(2) 0.3639(2) 0.0374(13) Uani 1 1 d . . .
H140 H 0.8445 0.4256 0.3521 0.045 Uiso 1 1 calc R . .
C141 C 0.8949(4) 0.3550(2) 0.3292(2) 0.0363(13) Uani 1 1 d . . .
C142 C 0.9251(4) 0.3194(2) 0.3501(2) 0.0383(13) Uani 1 1 d . . .
H142 H 0.9451 0.2883 0.3286 0.046 Uiso 1 1 calc R . .
C143 C 0.9263(4) 0.3285(2) 0.40078(19) 0.0342(12) Uani 1 1 d . . .
H143 H 0.9465 0.3034 0.4123 0.041 Uiso 1 1 calc R . .
C144 C 0.8411(7) 0.3896(4) 0.2428(3) 0.090(3) Uani 1 1 d . . .
H14A H 0.8753 0.4310 0.2630 0.135 Uiso 1 1 calc R . .
H14B H 0.7767 0.3810 0.2495 0.135 Uiso 1 1 calc R . .
H14C H 0.8437 0.3825 0.2075 0.135 Uiso 1 1 calc R . .
C145 C 0.8319(6) 0.2588(4) 0.2219(3) 0.090(3) Uani 1 1 d . . .
H14D H 0.8615 0.2347 0.2316 0.134 Uiso 1 1 calc R . .
H14E H 0.8344 0.2506 0.1864 0.134 Uiso 1 1 calc R . .
H14F H 0.7674 0.2490 0.2284 0.134 Uiso 1 1 calc R . .
C146 C 1.0194(5) 0.3573(4) 0.2447(2) 0.069(2) Uani 1 1 d D . .
H14G H 1.0517 0.4000 0.2631 0.082 Uiso 1 1 calc R . .
H14H H 1.0500 0.3354 0.2574 0.082 Uiso 1 1 calc R . .
C147 C 1.0318(6) 0.3420(5) 0.1888(3) 0.106(3) Uani 1 1 d D . .
H147 H 1.0183 0.3012 0.1688 0.127 Uiso 1 1 calc R . .
C148 C 1.0581(8) 0.3777(8) 0.1663(4) 0.186(8) Uani 1 1 d D . .
H14I H 1.0726 0.4191 0.1843 0.224 Uiso 1 1 calc R . .
H14J H 1.0631 0.3628 0.1316 0.224 Uiso 1 1 calc R . .
C149 C 0.3649(3) -0.0176(2) 0.39411(18) 0.0276(11) Uani 1 1 d . . .
C150 C 0.3190(3) -0.0286(2) 0.34340(18) 0.0277(11) Uani 1 1 d . . .
C151 C 0.3760(4) -0.0291(2) 0.30418(19) 0.0330(12) Uani 1 1 d . . .
H151 H 0.4406 -0.0201 0.3110 0.040 Uiso 1 1 calc R . .
C152 C 0.3366(4) -0.0431(2) 0.25522(19) 0.0329(12) Uani 1 1 d . . .
H152 H 0.3754 -0.0431 0.2298 0.039 Uiso 1 1 calc R . .
C153 C 0.2394(4) -0.0573(2) 0.24352(18) 0.0302(12) Uani 1 1 d . . .
C154 C 0.1845(4) -0.0563(3) 0.2826(2) 0.0409(14) Uani 1 1 d . . .
H154 H 0.1198 -0.0659 0.2757 0.049 Uiso 1 1 calc R . .
C155 C 0.2230(4) -0.0414(2) 0.3321(2) 0.0365(13) Uani 1 1 d . . .
H155 H 0.1842 -0.0401 0.3577 0.044 Uiso 1 1 calc R . .
C156 C 0.2637(3) -0.1135(2) 0.13202(18) 0.0302(12) Uani 1 1 d . . .
C157 C 0.3043(4) -0.0929(3) 0.0946(2) 0.0410(14) Uani 1 1 d . . .
H157 H 0.2915 -0.0606 0.0909 0.049 Uiso 1 1 calc R . .
C158 C 0.3623(4) -0.1191(3) 0.0635(2) 0.0487(16) Uani 1 1 d . . .
H158 H 0.3885 -0.1031 0.0400 0.058 Uiso 1 1 calc R . .
C159 C 0.3835(4) -0.1685(3) 0.0654(2) 0.0440(14) Uani 1 1 d . . .
C160 C 0.3398(4) -0.1906(3) 0.1017(2) 0.0413(14) Uani 1 1 d . . .
H160 H 0.3500 -0.2244 0.1039 0.050 Uiso 1 1 calc R . .
C161 C 0.2830(4) -0.1643(2) 0.1337(2) 0.0363(13) Uani 1 1 d . . .
H161 H 0.2568 -0.1805 0.1570 0.044 Uiso 1 1 calc R . .
C162 C 0.5912(5) -0.1465(4) 0.0495(4) 0.098(3) Uani 1 1 d . . .
H16A H 0.5949 -0.1083 0.0482 0.146 Uiso 1 1 calc R . .
H16B H 0.6347 -0.1626 0.0288 0.146 Uiso 1 1 calc R . .
H16C H 0.6068 -0.1411 0.0840 0.146 Uiso 1 1 calc R . .
C163 C 0.4601(6) -0.2744(3) 0.0276(3) 0.078(2) Uani 1 1 d . . .
H16D H 0.4748 -0.2695 0.0620 0.117 Uiso 1 1 calc R . .
H16E H 0.5035 -0.2907 0.0069 0.117 Uiso 1 1 calc R . .
H16F H 0.3971 -0.3015 0.0149 0.117 Uiso 1 1 calc R . .
C164 C 0.4413(6) -0.2074(4) -0.0408(3) 0.070(2) Uani 1 1 d . . .
H16G H 0.4467 -0.1679 -0.0406 0.084 Uiso 1 1 calc R . .
H16H H 0.4874 -0.2216 -0.0612 0.084 Uiso 1 1 calc R . .
C165 C 0.3450(6) -0.2496(4) -0.0652(3) 0.067(2) Uani 1 1 d . . .
H165 H 0.3337 -0.2902 -0.0716 0.081 Uiso 1 1 calc R . .
C166 C 0.2740(6) -0.2343(4) -0.0785(3) 0.075(2) Uani 1 1 d . . .
H16I H 0.2821 -0.1942 -0.0729 0.090 Uiso 1 1 calc R . .
H16J H 0.2164 -0.2638 -0.0935 0.090 Uiso 1 1 calc R . .
C167 C 0.0635(3) -0.1281(2) 0.16484(17) 0.0253(11) Uani 1 1 d . . .
C168 C -0.0082(4) -0.1088(2) 0.18983(18) 0.0278(11) Uani 1 1 d . . .
H168 H 0.0052 -0.0685 0.2112 0.033 Uiso 1 1 calc R . .
C169 C -0.0989(4) -0.1482(2) 0.18365(19) 0.0317(12) Uani 1 1 d . . .
H169 H -0.1448 -0.1339 0.2009 0.038 Uiso 1 1 calc R . .
C170 C -0.1223(4) -0.2096(2) 0.15161(19) 0.0308(12) Uani 1 1 d . . .
C171 C -0.0496(4) -0.2285(2) 0.12720(19) 0.0328(12) Uani 1 1 d . . .
H171 H -0.0623 -0.2687 0.1058 0.039 Uiso 1 1 calc R . .
C172 C 0.0410(3) -0.1887(2) 0.13412(18) 0.0283(11) Uani 1 1 d . . .
H172 H 0.0876 -0.2031 0.1177 0.034 Uiso 1 1 calc R . .
C173 C -0.3278(5) -0.2290(3) 0.1737(3) 0.071(2) Uani 1 1 d . . .
H17A H -0.3264 -0.1942 0.1667 0.107 Uiso 1 1 calc R . .
H17B H -0.3096 -0.2170 0.2093 0.107 Uiso 1 1 calc R . .
H17C H -0.3903 -0.2573 0.1643 0.107 Uiso 1 1 calc R . .
C174 C -0.2816(5) -0.2888(4) 0.0635(3) 0.083(3) Uani 1 1 d . . .
H17D H -0.2386 -0.3073 0.0444 0.125 Uiso 1 1 calc R . .
H17E H -0.2797 -0.2539 0.0566 0.125 Uiso 1 1 calc R . .
H17F H -0.3441 -0.3171 0.0538 0.125 Uiso 1 1 calc R . .
C175 C -0.2430(5) -0.3325(3) 0.1477(3) 0.067(2) Uani 1 1 d . . .
H17G H -0.3065 -0.3600 0.1426 0.080 Uiso 1 1 calc R . .
H17H H -0.2065 -0.3533 0.1240 0.080 Uiso 1 1 calc R . .
C176 C -0.1991(6) -0.3126(3) 0.2017(3) 0.075(2) Uani 1 1 d . . .
H176 H -0.1342 -0.2944 0.2081 0.090 Uiso 1 1 calc R . .
C177 C -0.2427(7) -0.3181(4) 0.2415(4) 0.098(3) Uani 1 1 d . . .
H17I H -0.3076 -0.3359 0.2375 0.118 Uiso 1 1 calc R . .
H17J H -0.2081 -0.3040 0.2731 0.118 Uiso 1 1 calc R . .
C178 C 0.1976(4) -0.0034(2) 0.16849(19) 0.0325(12) Uani 1 1 d . . .
C179 C 0.1367(4) 0.0000(2) 0.1335(2) 0.0330(12) Uani 1 1 d . . .
H179 H 0.0861 -0.0339 0.1151 0.040 Uiso 1 1 calc R . .
C180 C 0.1500(4) 0.0531(2) 0.1255(2) 0.0388(14) Uani 1 1 d . . .
H180 H 0.1069 0.0538 0.1024 0.047 Uiso 1 1 calc R . .
C181 C 0.2255(4) 0.1053(2) 0.1507(2) 0.0366(13) Uani 1 1 d . . .
C182 C 0.2876(5) 0.1001(3) 0.1843(3) 0.063(2) Uani 1 1 d . . .
H182 H 0.3398 0.1334 0.2016 0.076 Uiso 1 1 calc R . .
C183 C 0.2752(5) 0.0483(3) 0.1928(3) 0.066(2) Uani 1 1 d . . .
H183 H 0.3192 0.0474 0.2152 0.079 Uiso 1 1 calc R . .
C184 C 0.3581(5) 0.2335(3) 0.1737(3) 0.078(3) Uani 1 1 d . . .
H18A H 0.4087 0.2173 0.1640 0.117 Uiso 1 1 calc R . .
H18B H 0.3553 0.2439 0.2095 0.117 Uiso 1 1 calc R . .
H18C H 0.3687 0.2690 0.1662 0.117 Uiso 1 1 calc R . .
C185 C 0.2498(5) 0.1596(3) 0.0687(3) 0.069(2) Uani 1 1 d . . .
H18D H 0.1917 0.1301 0.0499 0.103 Uiso 1 1 calc R . .
H18E H 0.3009 0.1443 0.0580 0.103 Uiso 1 1 calc R . .
H18F H 0.2591 0.1959 0.0627 0.103 Uiso 1 1 calc R . .
C186 C 0.1414(5) 0.2030(3) 0.1539(3) 0.068(2) Uani 1 1 d . . .
H18G H 0.1487 0.2373 0.1444 0.082 Uiso 1 1 calc R . .
H18H H 0.0853 0.1711 0.1338 0.082 Uiso 1 1 calc R . .
C187 C 0.1277(6) 0.2209(3) 0.2085(3) 0.074(2) Uani 1 1 d . . .
H187 H 0.1702 0.2570 0.2307 0.089 Uiso 1 1 calc R . .
C188 C 0.0631(6) 0.1919(3) 0.2289(3) 0.084(3) Uani 1 1 d . . .
H18I H 0.0187 0.1556 0.2085 0.101 Uiso 1 1 calc R . .
H18J H 0.0614 0.2076 0.2638 0.101 Uiso 1 1 calc R . .
N1 N 1.0543(3) -0.06459(17) -0.04486(14) 0.0233(9) Uani 1 1 d . . .
N2 N 0.9447(3) -0.05440(16) 0.03990(14) 0.0222(9) Uani 1 1 d . . .
H2N H 0.9667 -0.0328 0.0225 0.027 Uiso 1 1 calc R . .
N3 N 0.6187(3) 0.06439(17) 0.54484(13) 0.0215(9) Uani 1 1 d . . .
N4 N 0.4994(3) 0.05435(16) 0.46019(14) 0.0223(9) Uani 1 1 d . . .
H4N H 0.4999 0.0328 0.4776 0.027 Uiso 1 1 calc R . .
Si1 Si 1.01072(10) -0.38554(6) -0.00442(5) 0.0282(3) Uani 1 1 d . . .
Si2 Si 1.05465(14) -0.34009(9) 0.24065(6) 0.0573(5) Uani 1 1 d D C .
Si3 Si 0.61084(12) -0.60057(8) -0.12384(7) 0.0474(4) Uani 1 1 d D E .
Si4 Si 1.37425(15) -0.44819(8) -0.11731(7) 0.0582(5) Uani 1 1 d DU . .
Si5 Si 0.76466(10) 0.07561(6) 0.32326(5) 0.0276(3) Uani 1 1 d . . .
Si6 Si 0.56894(12) -0.17650(7) 0.36183(7) 0.0440(4) Uani 1 1 d . . .
Si7 Si 0.51914(12) 0.26470(7) 0.36360(7) 0.0446(4) Uani 1 1 d . . .
Si8 Si 1.16899(13) 0.20004(9) 0.47456(8) 0.0584(5) Uani 1 1 d . . .
Si9 Si 0.89609(10) 0.38551(6) 0.50427(5) 0.0279(3) Uani 1 1 d . . .
Si10 Si 0.71184(13) 0.60078(8) 0.62403(7) 0.0474(4) Uani 1 1 d D . .
Si11 Si 1.32269(13) 0.44815(9) 0.61706(7) 0.0573(5) Uani 1 1 d . . .
Si12 Si 0.89422(15) 0.33987(9) 0.25937(6) 0.0572(5) Uani 1 1 d . . .
Si13 Si 0.18899(10) -0.07563(6) 0.17666(5) 0.0277(3) Uani 1 1 d . . .
Si14 Si 0.46923(14) -0.19995(9) 0.02544(8) 0.0592(5) Uani 1 1 d . . .
Si15 Si -0.24518(11) -0.26461(7) 0.13660(7) 0.0448(4) Uani 1 1 d . . .
Si16 Si 0.24523(12) 0.17637(7) 0.13800(7) 0.0448(4) Uani 1 1 d . . .
O1 O 0.0068(6) -0.0387(4) 0.3671(3) 0.145(3) Uani 1 1 d DU . .
H1 H 0.0107 -0.0094 0.3598 0.217 Uiso 1 1 calc R . .
O2 O 0.5470(5) 0.0382(4) 0.1334(3) 0.056(2) Uani 0.50 1 d PDU . .
H2A H 0.5164 0.0081 0.1382 0.084 Uiso 0.50 1 calc PR . .
C4O C 0.5698(11) 0.1386(7) 0.1583(8) 0.100(6) Uani 0.50 1 d PDU . .
H4O1 H 0.5459 0.1684 0.1813 0.149 Uiso 0.50 1 calc PR . .
H4O2 H 0.5579 0.1358 0.1243 0.149 Uiso 0.50 1 calc PR . .
H4O3 H 0.6363 0.1498 0.1675 0.149 Uiso 0.50 1 calc PR . .
C3O C 0.5249(14) 0.0824(8) 0.1612(8) 0.102(6) Uani 0.50 1 d PDU . .
H3O1 H 0.5363 0.0867 0.1961 0.122 Uiso 0.50 1 calc PR . .
H3O2 H 0.4577 0.0731 0.1535 0.122 Uiso 0.50 1 calc PR . .
O4 O 1.0586(7) 0.0447(6) 0.3216(5) 0.105(5) Uani 0.50 1 d PDU . .
H4 H 1.0712 0.0172 0.3260 0.158 Uiso 0.50 1 calc PR . .
C7O C 1.1322(8) 0.0744(5) 0.3004(5) 0.059(3) Uani 0.50 1 d PDU . .
H7O1 H 1.1887 0.0858 0.3232 0.070 Uiso 0.50 1 calc PR . .
H7O2 H 1.1380 0.0434 0.2692 0.070 Uiso 0.50 1 calc PR . .
C8O C 1.1394(14) 0.1220(8) 0.2889(7) 0.105(6) Uani 0.50 1 d PDU . .
H8O1 H 1.1984 0.1333 0.2761 0.157 Uiso 0.50 1 calc PR . .
H8O2 H 1.1364 0.1550 0.3188 0.157 Uiso 0.50 1 calc PR . .
H8O3 H 1.0887 0.1121 0.2634 0.157 Uiso 0.50 1 calc PR . .
O3 O 0.5164(6) -0.0446(6) 0.1787(5) 0.108(5) Uani 0.50 1 d PDU . .
H3A H 0.5572 -0.0172 0.1745 0.161 Uiso 0.50 1 calc PR . .
C2O C -0.0701(12) -0.1400(7) 0.3444(7) 0.205(7) Uani 1 1 d DU . .
H2O1 H -0.1179 -0.1742 0.3205 0.307 Uiso 1 1 calc R . .
H2O2 H -0.0862 -0.1336 0.3782 0.307 Uiso 1 1 calc R . .
H2O3 H -0.0108 -0.1474 0.3416 0.307 Uiso 1 1 calc R . .
C1O C -0.0635(11) -0.0887(8) 0.3341(8) 0.240(9) Uani 1 1 d DU . .
H1O1 H -0.0501 -0.0959 0.2994 0.288 Uiso 1 1 calc R . .
H1O2 H -0.1233 -0.0809 0.3373 0.288 Uiso 1 1 calc R . .
C5O C 0.5594(8) -0.0750(6) 0.2008(5) 0.057(3) Uani 0.50 1 d PDU . .
H5O1 H 0.6023 -0.0889 0.1775 0.068 Uiso 0.50 1 calc PR . .
H5O2 H 0.5985 -0.0439 0.2313 0.068 Uiso 0.50 1 calc PR . .
O5 O 0.8183(12) 0.0097(7) 0.5061(7) 0.163(7) Uani 0.50 1 d PDU . .
H5 H 0.8489 0.0108 0.5305 0.244 Uiso 0.50 1 calc PR . .
C9O C 0.8357(9) -0.0311(7) 0.4615(6) 0.081(4) Uani 0.50 1 d PDU . .
H9O1 H 0.7988 -0.0334 0.4325 0.097 Uiso 0.50 1 calc PR . .
H9O2 H 0.8180 -0.0710 0.4627 0.097 Uiso 0.50 1 calc PR . .
C6O C 0.5154(14) -0.1213(8) 0.2141(8) 0.119(7) Uani 0.50 1 d PDU . .
H6O1 H 0.5613 -0.1334 0.2276 0.179 Uiso 0.50 1 calc PR . .
H6O2 H 0.4780 -0.1546 0.1848 0.179 Uiso 0.50 1 calc PR . .
H6O3 H 0.4755 -0.1092 0.2394 0.179 Uiso 0.50 1 calc PR . .
C10O C 0.9388(10) -0.0104(8) 0.4563(7) 0.095(6) Uani 0.50 1 d PDU . .
H10A H 0.9516 -0.0385 0.4258 0.142 Uiso 0.50 1 calc PR . .
H10B H 0.9749 -0.0082 0.4852 0.142 Uiso 0.50 1 calc PR . .
H10C H 0.9556 0.0287 0.4546 0.142 Uiso 0.50 1 calc PR . .
O6 O 0.3000(7) -0.0009(6) 0.0061(5) 0.098(3) Uani 0.50 1 d PDU . .
H6 H 0.3273 0.0016 0.0321 0.147 Uiso 0.50 1 calc PR F 1
C11O C 0.3414(12) -0.0222(11) -0.0313(8) 0.072(5) Uani 0.315(7) 1 d PDU G 1
H11A H 0.3062 -0.0273 -0.0621 0.087 Uiso 0.315(7) 1 calc PR G 1
H11B H 0.3414 -0.0617 -0.0339 0.087 Uiso 0.315(7) 1 calc PR G 1
C12O C 0.4365(13) 0.0145(14) -0.0284(11) 0.098(3) Uani 0.315(7) 1 d PDU G 1
H12M H 0.4617 -0.0028 -0.0592 0.147 Uiso 0.315(7) 1 calc PR G 1
H12N H 0.4737 0.0163 -0.0001 0.147 Uiso 0.315(7) 1 calc PR G 1
H12O H 0.4377 0.0544 -0.0240 0.147 Uiso 0.315(7) 1 calc PR G 1
C11' C 0.3758(18) 0.0381(13) 0.0417(13) 0.072(5) Uani 0.185(7) 1 d PDU G 2
H11C H 0.3551 0.0508 0.0751 0.087 Uiso 0.185(7) 1 calc PR G 2
H11D H 0.4033 0.0737 0.0341 0.087 Uiso 0.185(7) 1 calc PR G 2
C12' C 0.4495(14) 0.0076(9) 0.0419(8) 0.072(5) Uani 0.185(7) 1 d PDU G 2
H12P H 0.5052 0.0367 0.0637 0.087 Uiso 0.185(7) 1 calc PR G 2
H12Q H 0.4647 -0.0091 0.0080 0.087 Uiso 0.185(7) 1 calc PR G 2
H12R H 0.4251 -0.0241 0.0542 0.087 Uiso 0.185(7) 1 calc PR G 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
C1 N1 1.375(6) . ?
C1 C49 1.415(6) 2_755 ?
C1 C2 1.449(7) . ?
C2 C3 1.350(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.457(7) . ?
C3 H3 0.9300 . ?
C4 N1 1.369(6) . ?
C4 C5 1.414(6) . ?
C5 C6 1.405(6) . ?
C5 C10 1.496(6) . ?
C6 N2 1.378(6) . ?
C6 C7 1.427(6) . ?
C7 C8 1.353(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.433(6) . ?
C8 H8 0.9300 . ?
C9 N2 1.379(6) . ?
C9 C49 1.397(7) . ?
C10 C15 1.388(7) . ?
C10 C11 1.401(7) . ?
C11 C12 1.387(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.397(7) . ?
C12 H12 0.9300 . ?
C12A C125 1.220(13) . ?
C12A H12A 0.9300 . ?
C12A H12B 0.9300 . ?
C12B C125 1.227(14) . ?
C12B H12C 0.9300 . ?
C12B H12D 0.9300 . ?
C13 C14 1.421(7) . ?
C13 Si1 1.889(5) . ?
C14 C15 1.386(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.402(7) . ?
C16 C21 1.421(7) . ?
C16 Si1 1.882(5) . ?
C17 C18 1.385(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.402(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.417(8) . ?
C19 Si2 1.882(6) . ?
C20 C21 1.390(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 Si2 1.870(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 Si2 1.871(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25' 1.507(18) . ?
C24 C25 1.515(13) . ?
C24 Si2 1.886(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.231(17) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9300 . ?
C26 H26B 0.9300 . ?
C25' C26' 1.241(19) . ?
C25' H25' 0.9300 . ?
C26' H26C 0.9300 . ?
C26' H26D 0.9300 . ?
C27 C32 1.388(7) . ?
C27 C28 1.398(7) . ?
C27 Si1 1.895(5) . ?
C28 C29 1.397(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.406(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.415(8) . ?
C30 Si3 1.881(6) . ?
C31 C32 1.385(7) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 Si3 1.858(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 Si3 1.873(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.473(15) . ?
C35 C36' 1.478(18) . ?
C35 Si3 1.890(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.258(17) . ?
C36 H36 0.9300 . ?
C37 H37A 0.9300 . ?
C37 H37B 0.9300 . ?
C36' C37' 1.256(19) . ?
C36' H36' 0.9300 . ?
C37' H37C 0.9300 . ?
C37' H37D 0.9300 . ?
C38 C43 1.397(7) . ?
C38 C39 1.417(7) . ?
C38 Si1 1.874(5) . ?
C39 C40 1.373(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.418(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.403(8) . ?
C41 Si4 1.882(6) . ?
C42 C43 1.383(8) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 Si4 1.851(8) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 Si4 1.847(9) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.561(11) . ?
C46 Si4 1.874(7) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.354(15) . ?
C47 H47 0.9300 . ?
C48 H48A 0.9300 . ?
C48 H48B 0.9300 . ?
C49 C1 1.415(6) 2_755 ?
C49 C50 1.493(7) . ?
C50 C51 1.389(7) . ?
C50 C55 1.409(7) . ?
C51 C52 1.401(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.391(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.404(7) . ?
C53 Si5 1.881(5) . ?
C54 C55 1.379(7) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C57 1.389(7) . ?
C56 C61 1.402(8) . ?
C56 Si5 1.888(5) . ?
C57 C58 1.392(7) . ?
C57 H57 0.9300 . ?
C58 C59 1.406(7) . ?
C58 H58 0.9300 . ?
C59 C60 1.393(8) . ?
C59 Si6 1.891(5) . ?
C60 C61 1.369(8) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 Si6 1.874(7) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 Si6 1.860(7) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C65 1.497(10) . ?
C64 Si6 1.869(7) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.323(10) . ?
C65 H65 0.9300 . ?
C66 H66A 0.9300 . ?
C66 H66B 0.9300 . ?
C67 C72 1.385(7) . ?
C67 C68 1.409(7) . ?
C67 Si5 1.898(5) . ?
C68 C69 1.398(7) . ?
C68 H68 0.9300 . ?
C69 C70 1.407(7) . ?
C69 H69 0.9300 . ?
C70 C71 1.400(7) . ?
C70 Si7 1.878(5) . ?
C71 C72 1.387(7) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 Si7 1.853(7) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 Si7 1.979(8) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 C76 1.538(11) . ?
C75 Si7 1.855(7) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 C77 1.306(11) . ?
C76 H76 0.9300 . ?
C77 H77A 0.9300 . ?
C77 H77B 0.9300 . ?
C78 C79 1.400(7) . ?
C78 C83 1.409(7) . ?
C78 Si5 1.888(5) . ?
C79 C80 1.373(8) . ?
C79 H79 0.9300 . ?
C80 C81 1.407(8) . ?
C80 H80 0.9300 . ?
C81 C82 1.391(8) . ?
C81 Si8 1.888(6) . ?
C82 C83 1.380(8) . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
C84 Si8 1.871(7) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 Si8 1.890(8) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 C87 1.501(10) . ?
C86 Si8 1.877(7) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 C88 1.309(9) . ?
C87 H87 0.9300 . ?
C88 H88A 0.9300 . ?
C88 H88B 0.9300 . ?
C101 N3 1.379(6) . ?
C101 C149 1.411(6) 2_656 ?
C101 C102 1.455(7) . ?
C102 C103 1.350(7) . ?
C102 H102 0.9300 . ?
C103 C104 1.468(6) . ?
C103 H103 0.9300 . ?
C104 N3 1.372(6) . ?
C104 C105 1.413(6) . ?
C105 C106 1.410(6) . ?
C105 C110 1.489(6) . ?
C106 N4 1.377(6) . ?
C106 C107 1.420(6) . ?
C107 C108 1.367(6) . ?
C107 H107 0.9300 . ?
C108 C109 1.441(6) . ?
C108 H108 0.9300 . ?
C109 N4 1.377(6) . ?
C109 C149 1.407(6) . ?
C110 C115 1.391(7) . ?
C110 C111 1.417(7) . ?
C111 C112 1.386(7) . ?
C111 H111 0.9300 . ?
C112 C113 1.406(7) . ?
C112 H112 0.9300 . ?
C113 C114 1.430(7) . ?
C113 Si9 1.884(5) . ?
C114 C115 1.396(6) . ?
C114 H114 0.9300 . ?
C115 H115 0.9300 . ?
C116 C121 1.393(7) . ?
C116 C117 1.410(7) . ?
C116 Si9 1.886(5) . ?
C117 C118 1.396(8) . ?
C117 H117 0.9300 . ?
C118 C119 1.403(8) . ?
C118 H118 0.9300 . ?
C119 C120 1.404(8) . ?
C119 Si10 1.879(6) . ?
C120 C121 1.388(7) . ?
C120 H120 0.9300 . ?
C121 H121 0.9300 . ?
C122 Si10 1.873(7) . ?
C122 H12E 0.9600 . ?
C122 H12F 0.9600 . ?
C122 H12G 0.9600 . ?
C123 Si10 1.886(7) . ?
C123 H12H 0.9600 . ?
C123 H12I 0.9600 . ?
C123 H12J 0.9600 . ?
C124 C125 1.461(9) . ?
C124 Si10 1.894(6) . ?
C124 H12K 0.9700 . ?
C124 H12L 0.9700 . ?
C125 H125 0.9300 . ?
C127 C132 1.400(7) . ?
C127 C128 1.407(7) . ?
C127 Si9 1.882(5) . ?
C128 C129 1.380(8) . ?
C128 H128 0.9300 . ?
C129 C130 1.397(8) . ?
C129 H129 0.9300 . ?
C130 C131 1.414(7) . ?
C130 Si11 1.893(6) . ?
C131 C132 1.378(7) . ?
C131 H131 0.9300 . ?
C132 H132 0.9300 . ?
C133 Si11 1.859(9) . ?
C133 H13A 0.9600 . ?
C133 H13B 0.9600 . ?
C133 H13C 0.9600 . ?
C134 Si11 1.855(8) . ?
C134 H13D 0.9600 . ?
C134 H13E 0.9600 . ?
C134 H13F 0.9600 . ?
C135 C136 1.556(11) . ?
C135 Si11 1.888(8) . ?
C135 H13G 0.9700 . ?
C135 H13H 0.9700 . ?
C136 C137 1.360(15) . ?
C136 H136 0.9300 . ?
C137 H13I 0.9300 . ?
C137 H13J 0.9300 . ?
C138 C139 1.404(7) . ?
C138 C143 1.407(7) . ?
C138 Si9 1.880(5) . ?
C139 C140 1.397(7) . ?
C139 H139 0.9300 . ?
C140 C141 1.404(8) . ?
C140 H140 0.9300 . ?
C141 C142 1.411(7) . ?
C141 Si12 1.882(5) . ?
C142 C143 1.377(7) . ?
C142 H142 0.9300 . ?
C143 H143 0.9300 . ?
C144 Si12 1.856(8) . ?
C144 H14A 0.9600 . ?
C144 H14B 0.9600 . ?
C144 H14C 0.9600 . ?
C145 Si12 1.856(8) . ?
C145 H14D 0.9600 . ?
C145 H14E 0.9600 . ?
C145 H14F 0.9600 . ?
C146 C147 1.521(9) . ?
C146 Si12 1.881(8) . ?
C146 H14G 0.9700 . ?
C146 H14H 0.9700 . ?
C147 C148 1.259(12) . ?
C147 H147 0.9300 . ?
C148 H14I 0.9300 . ?
C148 H14J 0.9300 . ?
C149 C101 1.411(6) 2_656 ?
C149 C150 1.493(7) . ?
C150 C155 1.389(7) . ?
C150 C151 1.405(7) . ?
C151 C152 1.391(7) . ?
C151 H151 0.9300 . ?
C152 C153 1.403(7) . ?
C152 H152 0.9300 . ?
C153 C154 1.383(7) . ?
C153 Si13 1.887(5) . ?
C154 C155 1.396(7) . ?
C154 H154 0.9300 . ?
C155 H155 0.9300 . ?
C156 C161 1.408(7) . ?
C156 C157 1.411(7) . ?
C156 Si13 1.879(5) . ?
C157 C158 1.376(8) . ?
C157 H157 0.9300 . ?
C158 C159 1.389(8) . ?
C158 H158 0.9300 . ?
C159 C160 1.417(8) . ?
C159 Si14 1.877(6) . ?
C160 C161 1.375(8) . ?
C160 H160 0.9300 . ?
C161 H161 0.9300 . ?
C162 Si14 1.867(8) . ?
C162 H16A 0.9600 . ?
C162 H16B 0.9600 . ?
C162 H16C 0.9600 . ?
C163 Si14 1.859(7) . ?
C163 H16D 0.9600 . ?
C163 H16E 0.9600 . ?
C163 H16F 0.9600 . ?
C164 C165 1.497(10) . ?
C164 Si14 1.862(7) . ?
C164 H16G 0.9700 . ?
C164 H16H 0.9700 . ?
C165 C166 1.333(10) . ?
C165 H165 0.9300 . ?
C166 H16I 0.9300 . ?
C166 H16J 0.9300 . ?
C167 C172 1.386(7) . ?
C167 C168 1.399(7) . ?
C167 Si13 1.895(5) . ?
C168 C169 1.392(7) . ?
C168 H168 0.9300 . ?
C169 C170 1.409(7) . ?
C169 H169 0.9300 . ?
C170 C171 1.403(7) . ?
C170 Si15 1.881(5) . ?
C171 C172 1.390(7) . ?
C171 H171 0.9300 . ?
C172 H172 0.9300 . ?
C173 Si15 1.851(7) . ?
C173 H17A 0.9600 . ?
C173 H17B 0.9600 . ?
C173 H17C 0.9600 . ?
C174 Si15 1.971(8) . ?
C174 H17D 0.9600 . ?
C174 H17E 0.9600 . ?
C174 H17F 0.9600 . ?
C175 C176 1.514(10) . ?
C175 Si15 1.856(7) . ?
C175 H17G 0.9700 . ?
C175 H17H 0.9700 . ?
C176 C177 1.338(11) . ?
C176 H176 0.9300 . ?
C177 H17I 0.9300 . ?
C177 H17J 0.9300 . ?
C178 C179 1.395(7) . ?
C178 C183 1.401(8) . ?
C178 Si13 1.880(5) . ?
C179 C180 1.391(7) . ?
C179 H179 0.9300 . ?
C180 C181 1.395(7) . ?
C180 H180 0.9300 . ?
C181 C182 1.401(8) . ?
C181 Si16 1.890(5) . ?
C182 C183 1.369(8) . ?
C182 H182 0.9300 . ?
C183 H183 0.9300 . ?
C184 Si16 1.857(6) . ?
C184 H18A 0.9600 . ?
C184 H18B 0.9600 . ?
C184 H18C 0.9600 . ?
C185 Si16 1.867(7) . ?
C185 H18D 0.9600 . ?
C185 H18E 0.9600 . ?
C185 H18F 0.9600 . ?
C186 C187 1.485(10) . ?
C186 Si16 1.866(7) . ?
C186 H18G 0.9700 . ?
C186 H18H 0.9700 . ?
C187 C188 1.303(10) . ?
C187 H187 0.9300 . ?
C188 H18I 0.9300 . ?
C188 H18J 0.9300 . ?
N2 H2N 0.8600 . ?
N4 H4N 0.8600 . ?
O1 C1O 1.388(13) . ?
O1 H1 0.8200 . ?
O2 C3O 1.244(19) . ?
O2 H2A 0.8200 . ?
C4O C3O 1.403(16) . ?
C4O H4O1 0.9600 . ?
C4O H4O2 0.9600 . ?
C4O H4O3 0.9600 . ?
C3O H3O1 0.9700 . ?
C3O H3O2 0.9700 . ?
O4 C7O 1.407(13) . ?
O4 H4 0.8200 . ?
C7O C8O 1.326(14) . ?
C7O H7O1 0.9700 . ?
C7O H7O2 0.9700 . ?
C8O H8O1 0.9600 . ?
C8O H8O2 0.9600 . ?
C8O H8O3 0.9600 . ?
O3 C5O 1.430(13) . ?
O3 H3A 0.8200 . ?
C2O C1O 1.401(15) . ?
C2O H2O1 0.9600 . ?
C2O H2O2 0.9600 . ?
C2O H2O3 0.9600 . ?
C1O H1O1 0.9700 . ?
C1O H1O2 0.9700 . ?
C5O C6O 1.342(15) . ?
C5O H5O1 0.9700 . ?
C5O H5O2 0.9700 . ?
O5 C9O 1.393(15) . ?
O5 H5 0.8200 . ?
C9O C10O 1.503(14) . ?
C9O H9O1 0.9700 . ?
C9O H9O2 0.9700 . ?
C6O H6O1 0.9600 . ?
C6O H6O2 0.9600 . ?
C6O H6O3 0.9600 . ?
C10O H10A 0.9600 . ?
C10O H10B 0.9600 . ?
C10O H10C 0.9600 . ?
O6 C11O 1.261(16) . ?
O6 C11' 1.375(18) . ?
O6 H6 0.8200 . ?
C11O C12O 1.432(17) . ?
C11O H11A 0.9700 . ?
C11O H11B 0.9700 . ?
C12O H12M 0.9600 . ?
C12O H12N 0.9600 . ?
C12O H12O 0.9600 . ?
C11' C12' 1.523(18) . ?
C11' H11C 0.9700 . ?
C11' H11D 0.9700 . ?
C12' H12P 0.9600 . ?
C12' H12Q 0.9600 . ?
C12' H12R 0.9600 . ?

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 C1 C49 125.4(4) . 2_755 ?
N1 C1 C2 110.3(4) . . ?
C49 C1 C2 124.4(4) 2_755 . ?
C3 C2 C1 106.9(4) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C2 C3 C4 106.7(4) . . ?
C2 C3 H3 126.7 . . ?
C4 C3 H3 126.7 . . ?
N1 C4 C5 126.0(4) . . ?
N1 C4 C3 110.2(4) . . ?
C5 C4 C3 123.7(4) . . ?
C6 C5 C4 124.5(4) . . ?
C6 C5 C10 117.7(4) . . ?
C4 C5 C10 117.8(4) . . ?
N2 C6 C5 126.2(4) . . ?
N2 C6 C7 107.2(4) . . ?
C5 C6 C7 126.4(4) . . ?
C8 C7 C6 108.0(4) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
C7 C8 C9 108.6(4) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 H8 125.7 . . ?
N2 C9 C49 127.3(4) . . ?
N2 C9 C8 106.6(4) . . ?
C49 C9 C8 126.0(4) . . ?
C15 C10 C11 118.5(4) . . ?
C15 C10 C5 120.9(4) . . ?
C11 C10 C5 120.6(4) . . ?
C12 C11 C10 120.4(5) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 122.0(5) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C125 C12A H12A 120.0 . . ?
C125 C12A H12B 120.0 . . ?
H12A C12A H12B 120.0 . . ?
C125 C12B H12C 120.0 . . ?
C125 C12B H12D 120.0 . . ?
H12C C12B H12D 120.0 . . ?
C12 C13 C14 116.8(4) . . ?
C12 C13 Si1 122.9(4) . . ?
C14 C13 Si1 120.1(4) . . ?
C15 C14 C13 120.9(5) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C10 121.2(5) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C17 C16 C21 115.9(5) . . ?
C17 C16 Si1 123.4(4) . . ?
C21 C16 Si1 120.7(4) . . ?
C18 C17 C16 122.5(5) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C17 C18 C19 122.2(5) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C20 115.8(5) . . ?
C18 C19 Si2 124.1(4) . . ?
C20 C19 Si2 120.1(4) . . ?
C21 C20 C19 122.2(5) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C16 121.4(5) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25' C24 C25 14(2) . . ?
C25' C24 Si2 116(2) . . ?
C25 C24 Si2 114.0(8) . . ?
C25' C24 H24A 95.4 . . ?
C25 C24 H24A 108.8 . . ?
Si2 C24 H24A 108.8 . . ?
C25' C24 H24B 119.0 . . ?
C25 C24 H24B 108.7 . . ?
Si2 C24 H24B 108.8 . . ?
H24A C24 H24B 107.6 . . ?
C26 C25 C24 126.9(19) . . ?
C26 C25 H25 116.5 . . ?
C24 C25 H25 116.6 . . ?
C25 C26 H26A 120.0 . . ?
C25 C26 H26B 120.0 . . ?
H26A C26 H26B 120.0 . . ?
C26' C25' C24 138(4) . . ?
C26' C25' H25' 110.9 . . ?
C24 C25' H25' 110.9 . . ?
C25' C26' H26C 120.0 . . ?
C25' C26' H26D 120.0 . . ?
H26C C26' H26D 120.0 . . ?
C32 C27 C28 117.2(5) . . ?
C32 C27 Si1 121.3(4) . . ?
C28 C27 Si1 121.5(4) . . ?
C29 C28 C27 122.0(5) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C30 120.8(5) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C31 116.6(5) . . ?
C29 C30 Si3 120.8(5) . . ?
C31 C30 Si3 122.5(4) . . ?
C32 C31 C30 121.6(5) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C27 121.8(5) . . ?
C31 C32 H32 119.1 . . ?
C27 C32 H32 119.1 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si3 C34 H34A 109.5 . . ?
Si3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C36' 6(2) . . ?
C36 C35 Si3 114.6(13) . . ?
C36' C35 Si3 114.2(13) . . ?
C36 C35 H35A 108.6 . . ?
C36' C35 H35A 113.9 . . ?
Si3 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C36' C35 H35B 103.4 . . ?
Si3 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C37 C36 C35 130(2) . . ?
C37 C36 H36 115.0 . . ?
C35 C36 H36 115.0 . . ?
C36 C37 H37A 120.0 . . ?
C36 C37 H37B 120.0 . . ?
H37A C37 H37B 120.0 . . ?
C37' C36' C35 120(2) . . ?
C37' C36' H36' 120.2 . . ?
C35 C36' H36' 120.2 . . ?
C36' C37' H37C 120.0 . . ?
C36' C37' H37D 120.0 . . ?
H37C C37' H37D 120.0 . . ?
C43 C38 C39 115.7(5) . . ?
C43 C38 Si1 120.9(4) . . ?
C39 C38 Si1 123.4(4) . . ?
C40 C39 C38 122.2(5) . . ?
C40 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
C39 C40 C41 122.0(5) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C42 C41 C40 115.7(5) . . ?
C42 C41 Si4 122.8(4) . . ?
C40 C41 Si4 121.5(4) . . ?
C43 C42 C41 122.2(5) . . ?
C43 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C42 C43 C38 122.4(5) . . ?
C42 C43 H43 118.8 . . ?
C38 C43 H43 118.8 . . ?
Si4 C44 H44A 109.5 . . ?
Si4 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si4 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si4 C45 H45A 109.5 . . ?
Si4 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si4 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 Si4 113.6(6) . . ?
C47 C46 H46A 108.8 . . ?
Si4 C46 H46A 108.8 . . ?
C47 C46 H46B 108.8 . . ?
Si4 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C48 C47 C46 130.2(13) . . ?
C48 C47 H47 114.9 . . ?
C46 C47 H47 114.9 . . ?
C47 C48 H48A 120.0 . . ?
C47 C48 H48B 120.0 . . ?
H48A C48 H48B 120.0 . . ?
C9 C49 C1 125.3(4) . 2_755 ?
C9 C49 C50 116.6(4) . . ?
C1 C49 C50 118.0(4) 2_755 . ?
C51 C50 C55 117.8(4) . . ?
C51 C50 C49 123.7(4) . . ?
C55 C50 C49 118.4(4) . . ?
C50 C51 C52 121.1(5) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C53 C52 C51 121.3(5) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C52 C53 C54 117.1(5) . . ?
C52 C53 Si5 122.6(4) . . ?
C54 C53 Si5 120.2(4) . . ?
C55 C54 C53 122.0(5) . . ?
C55 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
C54 C55 C50 120.6(5) . . ?
C54 C55 H55 119.7 . . ?
C50 C55 H55 119.7 . . ?
C57 C56 C61 116.4(5) . . ?
C57 C56 Si5 123.1(4) . . ?
C61 C56 Si5 120.0(4) . . ?
C56 C57 C58 121.8(5) . . ?
C56 C57 H57 119.1 . . ?
C58 C57 H57 119.1 . . ?
C57 C58 C59 121.7(5) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 H58 119.2 . . ?
C60 C59 C58 115.4(5) . . ?
C60 C59 Si6 123.2(4) . . ?
C58 C59 Si6 121.3(4) . . ?
C61 C60 C59 123.1(5) . . ?
C61 C60 H60 118.4 . . ?
C59 C60 H60 118.4 . . ?
C60 C61 C56 121.5(6) . . ?
C60 C61 H61 119.3 . . ?
C56 C61 H61 119.3 . . ?
Si6 C62 H62A 109.5 . . ?
Si6 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
Si6 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si6 C63 H63A 109.5 . . ?
Si6 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
Si6 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 Si6 113.0(5) . . ?
C65 C64 H64A 109.0 . . ?
Si6 C64 H64A 109.0 . . ?
C65 C64 H64B 109.0 . . ?
Si6 C64 H64B 109.0 . . ?
H64A C64 H64B 107.8 . . ?
C66 C65 C64 127.2(7) . . ?
C66 C65 H65 116.4 . . ?
C64 C65 H65 116.4 . . ?
C65 C66 H66A 120.0 . . ?
C65 C66 H66B 120.0 . . ?
H66A C66 H66B 120.0 . . ?
C72 C67 C68 117.5(4) . . ?
C72 C67 Si5 120.9(4) . . ?
C68 C67 Si5 121.3(4) . . ?
C69 C68 C67 120.6(5) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C68 C69 C70 121.9(5) . . ?
C68 C69 H69 119.1 . . ?
C70 C69 H69 119.1 . . ?
C71 C70 C69 116.3(5) . . ?
C71 C70 Si7 119.5(4) . . ?
C69 C70 Si7 124.0(4) . . ?
C72 C71 C70 122.0(5) . . ?
C72 C71 H71 119.0 . . ?
C70 C71 H71 119.0 . . ?
C67 C72 C71 121.7(5) . . ?
C67 C72 H72 119.1 . . ?
C71 C72 H72 119.1 . . ?
Si7 C73 H73A 109.5 . . ?
Si7 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
Si7 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si7 C74 H74A 109.5 . . ?
Si7 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
Si7 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 Si7 108.5(5) . . ?
C76 C75 H75A 110.0 . . ?
Si7 C75 H75A 110.0 . . ?
C76 C75 H75B 110.0 . . ?
Si7 C75 H75B 110.0 . . ?
H75A C75 H75B 108.4 . . ?
C77 C76 C75 127.9(9) . . ?
C77 C76 H76 116.1 . . ?
C75 C76 H76 116.1 . . ?
C76 C77 H77A 120.0 . . ?
C76 C77 H77B 120.0 . . ?
H77A C77 H77B 120.0 . . ?
C79 C78 C83 116.1(5) . . ?
C79 C78 Si5 122.2(4) . . ?
C83 C78 Si5 121.6(4) . . ?
C80 C79 C78 122.0(5) . . ?
C80 C79 H79 119.0 . . ?
C78 C79 H79 119.0 . . ?
C79 C80 C81 122.0(5) . . ?
C79 C80 H80 119.0 . . ?
C81 C80 H80 119.0 . . ?
C82 C81 C80 115.9(5) . . ?
C82 C81 Si8 121.2(4) . . ?
C80 C81 Si8 122.7(4) . . ?
C83 C82 C81 122.4(5) . . ?
C83 C82 H82 118.8 . . ?
C81 C82 H82 118.8 . . ?
C82 C83 C78 121.5(5) . . ?
C82 C83 H83 119.3 . . ?
C78 C83 H83 119.3 . . ?
Si8 C84 H84A 109.5 . . ?
Si8 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
Si8 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
Si8 C85 H85A 109.5 . . ?
Si8 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
Si8 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C87 C86 Si8 113.7(5) . . ?
C87 C86 H86A 108.8 . . ?
Si8 C86 H86A 108.8 . . ?
C87 C86 H86B 108.8 . . ?
Si8 C86 H86B 108.8 . . ?
H86A C86 H86B 107.7 . . ?
C88 C87 C86 126.3(8) . . ?
C88 C87 H87 116.9 . . ?
C86 C87 H87 116.9 . . ?
C87 C88 H88A 120.0 . . ?
C87 C88 H88B 120.0 . . ?
H88A C88 H88B 120.0 . . ?
N3 C101 C149 125.2(4) . 2_656 ?
N3 C101 C102 110.5(4) . . ?
C149 C101 C102 124.3(4) 2_656 . ?
C103 C102 C101 107.0(4) . . ?
C103 C102 H102 126.5 . . ?
C101 C102 H102 126.5 . . ?
C102 C103 C104 106.5(4) . . ?
C102 C103 H103 126.8 . . ?
C104 C103 H103 126.8 . . ?
N3 C104 C105 126.0(4) . . ?
N3 C104 C103 110.3(4) . . ?
C105 C104 C103 123.5(4) . . ?
C106 C105 C104 124.5(4) . . ?
C106 C105 C110 117.5(4) . . ?
C104 C105 C110 118.0(4) . . ?
N4 C106 C105 125.9(4) . . ?
N4 C106 C107 108.1(4) . . ?
C105 C106 C107 126.0(4) . . ?
C108 C107 C106 108.0(4) . . ?
C108 C107 H107 126.0 . . ?
C106 C107 H107 126.0 . . ?
C107 C108 C109 107.6(4) . . ?
C107 C108 H108 126.2 . . ?
C109 C108 H108 126.2 . . ?
N4 C109 C149 127.3(4) . . ?
N4 C109 C108 107.4(4) . . ?
C149 C109 C108 125.3(4) . . ?
C115 C110 C111 118.2(4) . . ?
C115 C110 C105 121.0(4) . . ?
C111 C110 C105 120.8(4) . . ?
C112 C111 C110 120.5(5) . . ?
C112 C111 H111 119.8 . . ?
C110 C111 H111 119.8 . . ?
C111 C112 C113 122.1(5) . . ?
C111 C112 H112 118.9 . . ?
C113 C112 H112 118.9 . . ?
C112 C113 C114 116.9(4) . . ?
C112 C113 Si9 123.0(4) . . ?
C114 C113 Si9 120.0(4) . . ?
C115 C114 C113 120.6(5) . . ?
C115 C114 H114 119.7 . . ?
C113 C114 H114 119.7 . . ?
C110 C115 C114 121.6(5) . . ?
C110 C115 H115 119.2 . . ?
C114 C115 H115 119.2 . . ?
C121 C116 C117 116.5(5) . . ?
C121 C116 Si9 122.3(4) . . ?
C117 C116 Si9 121.2(4) . . ?
C118 C117 C116 121.8(5) . . ?
C118 C117 H117 119.1 . . ?
C116 C117 H117 119.1 . . ?
C117 C118 C119 121.3(5) . . ?
C117 C118 H118 119.3 . . ?
C119 C118 H118 119.3 . . ?
C118 C119 C120 116.4(5) . . ?
C118 C119 Si10 121.3(4) . . ?
C120 C119 Si10 122.3(4) . . ?
C121 C120 C119 122.2(5) . . ?
C121 C120 H120 118.9 . . ?
C119 C120 H120 118.9 . . ?
C120 C121 C116 121.7(5) . . ?
C120 C121 H121 119.1 . . ?
C116 C121 H121 119.1 . . ?
Si10 C122 H12E 109.5 . . ?
Si10 C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
Si10 C122 H12G 109.5 . . ?
H12E C122 H12G 109.5 . . ?
H12F C122 H12G 109.5 . . ?
Si10 C123 H12H 109.5 . . ?
Si10 C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
Si10 C123 H12J 109.5 . . ?
H12H C123 H12J 109.5 . . ?
H12I C123 H12J 109.5 . . ?
C125 C124 Si10 113.5(6) . . ?
C125 C124 H12K 108.9 . . ?
Si10 C124 H12K 108.9 . . ?
C125 C124 H12L 108.9 . . ?
Si10 C124 H12L 108.9 . . ?
H12K C124 H12L 107.7 . . ?
C12A C125 C12B 88.2(13) . . ?
C12A C125 C124 127.0(12) . . ?
C12B C125 C124 132.4(13) . . ?
C12A C125 H125 116.5 . . ?
C12B C125 H125 43.9 . . ?
C124 C125 H125 116.5 . . ?
C132 C127 C128 116.5(5) . . ?
C132 C127 Si9 123.3(4) . . ?
C128 C127 Si9 120.2(4) . . ?
C129 C128 C127 121.5(5) . . ?
C129 C128 H128 119.3 . . ?
C127 C128 H128 119.3 . . ?
C128 C129 C130 122.4(5) . . ?
C128 C129 H129 118.8 . . ?
C130 C129 H129 118.8 . . ?
C129 C130 C131 116.0(5) . . ?
C129 C130 Si11 122.7(4) . . ?
C131 C130 Si11 121.3(4) . . ?
C132 C131 C130 121.8(5) . . ?
C132 C131 H131 119.1 . . ?
C130 C131 H131 119.1 . . ?
C131 C132 C127 121.9(5) . . ?
C131 C132 H132 119.0 . . ?
C127 C132 H132 119.0 . . ?
Si11 C133 H13A 109.5 . . ?
Si11 C133 H13B 109.5 . . ?
H13A C133 H13B 109.5 . . ?
Si11 C133 H13C 109.5 . . ?
H13A C133 H13C 109.5 . . ?
H13B C133 H13C 109.5 . . ?
Si11 C134 H13D 109.5 . . ?
Si11 C134 H13E 109.5 . . ?
H13D C134 H13E 109.5 . . ?
Si11 C134 H13F 109.5 . . ?
H13D C134 H13F 109.5 . . ?
H13E C134 H13F 109.5 . . ?
C136 C135 Si11 113.2(6) . . ?
C136 C135 H13G 108.9 . . ?
Si11 C135 H13G 108.9 . . ?
C136 C135 H13H 108.9 . . ?
Si11 C135 H13H 108.9 . . ?
H13G C135 H13H 107.7 . . ?
C137 C136 C135 128.5(13) . . ?
C137 C136 H136 115.7 . . ?
C135 C136 H136 115.7 . . ?
C136 C137 H13I 120.0 . . ?
C136 C137 H13J 120.0 . . ?
H13I C137 H13J 120.0 . . ?
C139 C138 C143 116.4(4) . . ?
C139 C138 Si9 122.5(4) . . ?
C143 C138 Si9 121.2(4) . . ?
C140 C139 C138 121.7(5) . . ?
C140 C139 H139 119.2 . . ?
C138 C139 H139 119.2 . . ?
C139 C140 C141 122.1(5) . . ?
C139 C140 H140 118.9 . . ?
C141 C140 H140 118.9 . . ?
C140 C141 C142 115.2(5) . . ?
C140 C141 Si12 123.8(4) . . ?
C142 C141 Si12 121.0(4) . . ?
C143 C142 C141 123.1(5) . . ?
C143 C142 H142 118.4 . . ?
C141 C142 H142 118.4 . . ?
C142 C143 C138 121.4(5) . . ?
C142 C143 H143 119.3 . . ?
C138 C143 H143 119.3 . . ?
Si12 C144 H14A 109.5 . . ?
Si12 C144 H14B 109.5 . . ?
H14A C144 H14B 109.5 . . ?
Si12 C144 H14C 109.5 . . ?
H14A C144 H14C 109.5 . . ?
H14B C144 H14C 109.5 . . ?
Si12 C145 H14D 109.5 . . ?
Si12 C145 H14E 109.5 . . ?
H14D C145 H14E 109.5 . . ?
Si12 C145 H14F 109.5 . . ?
H14D C145 H14F 109.5 . . ?
H14E C145 H14F 109.5 . . ?
C147 C146 Si12 115.6(5) . . ?
C147 C146 H14G 108.4 . . ?
Si12 C146 H14G 108.4 . . ?
C147 C146 H14H 108.4 . . ?
Si12 C146 H14H 108.4 . . ?
H14G C146 H14H 107.4 . . ?
C148 C147 C146 128.0(11) . . ?
C148 C147 H147 116.0 . . ?
C146 C147 H147 116.0 . . ?
C147 C148 H14I 120.0 . . ?
C147 C148 H14J 120.0 . . ?
H14I C148 H14J 120.0 . . ?
C109 C149 C101 125.2(4) . 2_656 ?
C109 C149 C150 116.5(4) . . ?
C101 C149 C150 118.2(4) 2_656 . ?
C155 C150 C151 118.3(4) . . ?
C155 C150 C149 123.8(4) . . ?
C151 C150 C149 117.8(4) . . ?
C152 C151 C150 120.6(5) . . ?
C152 C151 H151 119.7 . . ?
C150 C151 H151 119.7 . . ?
C151 C152 C153 121.2(5) . . ?
C151 C152 H152 119.4 . . ?
C153 C152 H152 119.4 . . ?
C154 C153 C152 117.4(4) . . ?
C154 C153 Si13 122.8(4) . . ?
C152 C153 Si13 119.8(4) . . ?
C153 C154 C155 122.2(5) . . ?
C153 C154 H154 118.9 . . ?
C155 C154 H154 118.9 . . ?
C150 C155 C154 120.3(5) . . ?
C150 C155 H155 119.9 . . ?
C154 C155 H155 119.9 . . ?
C161 C156 C157 115.5(5) . . ?
C161 C156 Si13 122.3(4) . . ?
C157 C156 Si13 122.3(4) . . ?
C158 C157 C156 122.1(5) . . ?
C158 C157 H157 119.0 . . ?
C156 C157 H157 119.0 . . ?
C157 C158 C159 123.0(5) . . ?
C157 C158 H158 118.5 . . ?
C159 C158 H158 118.5 . . ?
C158 C159 C160 114.9(5) . . ?
C158 C159 Si14 121.9(4) . . ?
C160 C159 Si14 123.2(4) . . ?
C161 C160 C159 122.9(5) . . ?
C161 C160 H160 118.5 . . ?
C159 C160 H160 118.5 . . ?
C160 C161 C156 121.6(5) . . ?
C160 C161 H161 119.2 . . ?
C156 C161 H161 119.2 . . ?
Si14 C162 H16A 109.5 . . ?
Si14 C162 H16B 109.5 . . ?
H16A C162 H16B 109.5 . . ?
Si14 C162 H16C 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
Si14 C163 H16D 109.5 . . ?
Si14 C163 H16E 109.5 . . ?
H16D C163 H16E 109.5 . . ?
Si14 C163 H16F 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C165 C164 Si14 113.7(5) . . ?
C165 C164 H16G 108.8 . . ?
Si14 C164 H16G 108.8 . . ?
C165 C164 H16H 108.8 . . ?
Si14 C164 H16H 108.8 . . ?
H16G C164 H16H 107.7 . . ?
C166 C165 C164 126.0(8) . . ?
C166 C165 H165 117.0 . . ?
C164 C165 H165 117.0 . . ?
C165 C166 H16I 120.0 . . ?
C165 C166 H16J 120.0 . . ?
H16I C166 H16J 120.0 . . ?
C172 C167 C168 117.2(4) . . ?
C172 C167 Si13 120.7(4) . . ?
C168 C167 Si13 121.8(4) . . ?
C169 C168 C167 121.8(5) . . ?
C169 C168 H168 119.1 . . ?
C167 C168 H168 119.1 . . ?
C168 C169 C170 121.0(5) . . ?
C168 C169 H169 119.5 . . ?
C170 C169 H169 119.5 . . ?
C171 C170 C169 116.6(5) . . ?
C171 C170 Si15 119.4(4) . . ?
C169 C170 Si15 123.8(4) . . ?
C172 C171 C170 121.8(5) . . ?
C172 C171 H171 119.1 . . ?
C170 C171 H171 119.1 . . ?
C167 C172 C171 121.6(5) . . ?
C167 C172 H172 119.2 . . ?
C171 C172 H172 119.2 . . ?
Si15 C173 H17A 109.5 . . ?
Si15 C173 H17B 109.5 . . ?
H17A C173 H17B 109.5 . . ?
Si15 C173 H17C 109.5 . . ?
H17A C173 H17C 109.5 . . ?
H17B C173 H17C 109.5 . . ?
Si15 C174 H17D 109.5 . . ?
Si15 C174 H17E 109.5 . . ?
H17D C174 H17E 109.5 . . ?
Si15 C174 H17F 109.5 . . ?
H17D C174 H17F 109.5 . . ?
H17E C174 H17F 109.5 . . ?
C176 C175 Si15 108.4(5) . . ?
C176 C175 H17G 110.0 . . ?
Si15 C175 H17G 110.0 . . ?
C176 C175 H17H 110.0 . . ?
Si15 C175 H17H 110.0 . . ?
H17G C175 H17H 108.4 . . ?
C177 C176 C175 127.7(8) . . ?
C177 C176 H176 116.2 . . ?
C175 C176 H176 116.2 . . ?
C176 C177 H17I 120.0 . . ?
C176 C177 H17J 120.0 . . ?
H17I C177 H17J 120.0 . . ?
C179 C178 C183 116.2(5) . . ?
C179 C178 Si13 123.1(4) . . ?
C183 C178 Si13 120.1(4) . . ?
C180 C179 C178 121.4(5) . . ?
C180 C179 H179 119.3 . . ?
C178 C179 H179 119.3 . . ?
C179 C180 C181 122.5(5) . . ?
C179 C180 H180 118.7 . . ?
C181 C180 H180 118.7 . . ?
C180 C181 C182 115.0(5) . . ?
C180 C181 Si16 122.2(4) . . ?
C182 C181 Si16 122.7(4) . . ?
C183 C182 C181 123.1(6) . . ?
C183 C182 H182 118.4 . . ?
C181 C182 H182 118.4 . . ?
C182 C183 C178 121.6(6) . . ?
C182 C183 H183 119.2 . . ?
C178 C183 H183 119.2 . . ?
Si16 C184 H18A 109.5 . . ?
Si16 C184 H18B 109.5 . . ?
H18A C184 H18B 109.5 . . ?
Si16 C184 H18C 109.5 . . ?
H18A C184 H18C 109.5 . . ?
H18B C184 H18C 109.5 . . ?
Si16 C185 H18D 109.5 . . ?
Si16 C185 H18E 109.5 . . ?
H18D C185 H18E 109.5 . . ?
Si16 C185 H18F 109.5 . . ?
H18D C185 H18F 109.5 . . ?
H18E C185 H18F 109.5 . . ?
C187 C186 Si16 113.9(6) . . ?
C187 C186 H18G 108.8 . . ?
Si16 C186 H18G 108.8 . . ?
C187 C186 H18H 108.8 . . ?
Si16 C186 H18H 108.8 . . ?
H18G C186 H18H 107.7 . . ?
C188 C187 C186 127.6(8) . . ?
C188 C187 H187 116.2 . . ?
C186 C187 H187 116.2 . . ?
C187 C188 H18I 120.0 . . ?
C187 C188 H18J 120.0 . . ?
H18I C188 H18J 120.0 . . ?
C4 N1 C1 105.9(4) . . ?
C6 N2 C9 109.5(4) . . ?
C6 N2 H2N 125.3 . . ?
C9 N2 H2N 125.3 . . ?
C104 N3 C101 105.7(4) . . ?
C109 N4 C106 108.9(4) . . ?
C109 N4 H4N 125.5 . . ?
C106 N4 H4N 125.5 . . ?
C38 Si1 C16 111.1(2) . . ?
C38 Si1 C13 107.3(2) . . ?
C16 Si1 C13 109.5(2) . . ?
C38 Si1 C27 111.1(2) . . ?
C16 Si1 C27 109.6(2) . . ?
C13 Si1 C27 108.1(2) . . ?
C23 Si2 C22 113.0(4) . . ?
C23 Si2 C19 109.7(3) . . ?
C22 Si2 C19 109.0(3) . . ?
C23 Si2 C24 108.9(4) . . ?
C22 Si2 C24 107.4(4) . . ?
C19 Si2 C24 108.8(3) . . ?
C33 Si3 C34 110.0(3) . . ?
C33 Si3 C30 109.9(3) . . ?
C34 Si3 C30 108.0(3) . . ?
C33 Si3 C35 108.3(4) . . ?
C34 Si3 C35 109.9(3) . . ?
C30 Si3 C35 110.7(3) . . ?
C45 Si4 C44 109.8(5) . . ?
C45 Si4 C46 110.3(5) . . ?
C44 Si4 C46 108.0(5) . . ?
C45 Si4 C41 109.8(4) . . ?
C44 Si4 C41 109.9(3) . . ?
C46 Si4 C41 109.1(3) . . ?
C53 Si5 C78 108.1(2) . . ?
C53 Si5 C56 109.0(2) . . ?
C78 Si5 C56 108.0(2) . . ?
C53 Si5 C67 108.8(2) . . ?
C78 Si5 C67 110.1(2) . . ?
C56 Si5 C67 112.7(2) . . ?
C63 Si6 C64 113.4(4) . . ?
C63 Si6 C62 109.5(4) . . ?
C64 Si6 C62 104.9(3) . . ?
C63 Si6 C59 109.2(3) . . ?
C64 Si6 C59 109.3(3) . . ?
C62 Si6 C59 110.4(3) . . ?
C73 Si7 C75 113.1(4) . . ?
C73 Si7 C70 110.8(3) . . ?
C75 Si7 C70 108.6(3) . . ?
C73 Si7 C74 109.5(4) . . ?
C75 Si7 C74 108.5(4) . . ?
C70 Si7 C74 106.1(3) . . ?
C84 Si8 C86 110.8(4) . . ?
C84 Si8 C81 109.6(3) . . ?
C86 Si8 C81 109.0(3) . . ?
C84 Si8 C85 109.4(4) . . ?
C86 Si8 C85 108.5(4) . . ?
C81 Si8 C85 109.4(3) . . ?
C138 Si9 C127 110.7(2) . . ?
C138 Si9 C113 109.4(2) . . ?
C127 Si9 C113 107.5(2) . . ?
C138 Si9 C116 110.3(2) . . ?
C127 Si9 C116 110.8(2) . . ?
C113 Si9 C116 108.0(2) . . ?
C122 Si10 C119 108.1(3) . . ?
C122 Si10 C123 109.5(3) . . ?
C119 Si10 C123 109.0(3) . . ?
C122 Si10 C124 111.1(3) . . ?
C119 Si10 C124 110.8(3) . . ?
C123 Si10 C124 108.4(3) . . ?
C134 Si11 C133 110.2(4) . . ?
C134 Si11 C135 108.1(5) . . ?
C133 Si11 C135 110.2(5) . . ?
C134 Si11 C130 109.8(3) . . ?
C133 Si11 C130 109.3(4) . . ?
C135 Si11 C130 109.2(3) . . ?
C144 Si12 C145 112.2(4) . . ?
C144 Si12 C146 108.0(4) . . ?
C145 Si12 C146 108.1(4) . . ?
C144 Si12 C141 110.5(3) . . ?
C145 Si12 C141 109.4(3) . . ?
C146 Si12 C141 108.5(3) . . ?
C156 Si13 C178 108.0(2) . . ?
C156 Si13 C153 107.7(2) . . ?
C178 Si13 C153 109.1(2) . . ?
C156 Si13 C167 110.6(2) . . ?
C178 Si13 C167 112.8(2) . . ?
C153 Si13 C167 108.6(2) . . ?
C163 Si14 C164 110.9(4) . . ?
C163 Si14 C162 110.4(4) . . ?
C164 Si14 C162 107.9(4) . . ?
C163 Si14 C159 109.3(3) . . ?
C164 Si14 C159 108.5(3) . . ?
C162 Si14 C159 109.8(4) . . ?
C173 Si15 C175 112.6(4) . . ?
C173 Si15 C170 111.1(3) . . ?
C175 Si15 C170 109.0(3) . . ?
C173 Si15 C174 109.7(4) . . ?
C175 Si15 C174 108.2(4) . . ?
C170 Si15 C174 106.1(3) . . ?
C184 Si16 C186 113.3(4) . . ?
C184 Si16 C185 108.9(4) . . ?
C186 Si16 C185 105.6(3) . . ?
C184 Si16 C181 110.0(3) . . ?
C186 Si16 C181 108.8(3) . . ?
C185 Si16 C181 110.2(3) . . ?
C1O O1 H1 109.5 . . ?
C3O O2 H2A 109.5 . . ?
C3O C4O H4O1 109.5 . . ?
C3O C4O H4O2 109.5 . . ?
H4O1 C4O H4O2 109.5 . . ?
C3O C4O H4O3 109.5 . . ?
H4O1 C4O H4O3 109.5 . . ?
H4O2 C4O H4O3 109.5 . . ?
O2 C3O C4O 118.0(18) . . ?
O2 C3O H3O1 107.8 . . ?
C4O C3O H3O1 107.8 . . ?
O2 C3O H3O2 107.8 . . ?
C4O C3O H3O2 107.8 . . ?
H3O1 C3O H3O2 107.1 . . ?
C7O O4 H4 109.5 . . ?
C8O C7O O4 127.9(12) . . ?
C8O C7O H7O1 105.3 . . ?
O4 C7O H7O1 105.3 . . ?
C8O C7O H7O2 105.3 . . ?
O4 C7O H7O2 105.3 . . ?
H7O1 C7O H7O2 106.0 . . ?
C7O C8O H8O1 109.5 . . ?
C7O C8O H8O2 109.5 . . ?
H8O1 C8O H8O2 109.5 . . ?
C7O C8O H8O3 109.5 . . ?
H8O1 C8O H8O3 109.5 . . ?
H8O2 C8O H8O3 109.5 . . ?
C5O O3 H3A 109.5 . . ?
C1O C2O H2O1 109.5 . . ?
C1O C2O H2O2 109.5 . . ?
H2O1 C2O H2O2 109.5 . . ?
C1O C2O H2O3 109.5 . . ?
H2O1 C2O H2O3 109.5 . . ?
H2O2 C2O H2O3 109.5 . . ?
O1 C1O C2O 111.1(16) . . ?
O1 C1O H1O1 109.4 . . ?
C2O C1O H1O1 109.4 . . ?
O1 C1O H1O2 109.4 . . ?
C2O C1O H1O2 109.4 . . ?
H1O1 C1O H1O2 108.0 . . ?
C6O C5O O3 126.9(12) . . ?
C6O C5O H5O1 105.6 . . ?
O3 C5O H5O1 105.6 . . ?
C6O C5O H5O2 105.6 . . ?
O3 C5O H5O2 105.6 . . ?
H5O1 C5O H5O2 106.1 . . ?
C9O O5 H5 109.5 . . ?
O5 C9O C10O 108.9(12) . . ?
O5 C9O H9O1 109.9 . . ?
C10O C9O H9O1 109.9 . . ?
O5 C9O H9O2 109.9 . . ?
C10O C9O H9O2 109.9 . . ?
H9O1 C9O H9O2 108.3 . . ?
C5O C6O H6O1 109.5 . . ?
C5O C6O H6O2 109.5 . . ?
H6O1 C6O H6O2 109.5 . . ?
C5O C6O H6O3 109.5 . . ?
H6O1 C6O H6O3 109.5 . . ?
H6O2 C6O H6O3 109.5 . . ?
C9O C10O H10A 109.5 . . ?
C9O C10O H10B 109.5 . . ?
H10A C10O H10B 109.5 . . ?
C9O C10O H10C 109.5 . . ?
H10A C10O H10C 109.5 . . ?
H10B C10O H10C 109.5 . . ?
C11O O6 C11' 100.5(19) . . ?
C11O O6 H6 109.5 . . ?
C11' O6 H6 41.1 . . ?
O6 C11O C12O 114(2) . . ?
O6 C11O H11A 108.8 . . ?
C12O C11O H11A 108.7 . . ?
O6 C11O H11B 108.7 . . ?
C12O C11O H11B 108.7 . . ?
H11A C11O H11B 107.6 . . ?
C11O C12O H12M 109.5 . . ?
C11O C12O H12N 109.5 . . ?
H12M C12O H12N 109.5 . . ?
C11O C12O H12O 109.4 . . ?
H12M C12O H12O 109.5 . . ?
H12N C12O H12O 109.5 . . ?
O6 C11' C12' 110.4(19) . . ?
O6 C11' H11C 109.5 . . ?
C12' C11' H11C 109.6 . . ?
O6 C11' H11D 109.6 . . ?
C12' C11' H11D 109.6 . . ?
H11C C11' H11D 108.1 . . ?
C11' C12' H12P 109.5 . . ?
C11' C12' H12Q 109.5 . . ?
H12P C12' H12Q 109.5 . . ?
C11' C12' H12R 109.5 . . ?
H12P C12' H12R 109.5 . . ?
H12Q C12' H12R 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -1.0(6) . . . . ?
C49 C1 C2 C3 179.6(5) 2_755 . . . ?
C1 C2 C3 C4 1.7(6) . . . . ?
C2 C3 C4 N1 -1.8(6) . . . . ?
C2 C3 C4 C5 174.2(5) . . . . ?
N1 C4 C5 C6 3.1(8) . . . . ?
C3 C4 C5 C6 -172.3(4) . . . . ?
N1 C4 C5 C10 -178.6(4) . . . . ?
C3 C4 C5 C10 6.0(7) . . . . ?
C4 C5 C6 N2 -4.9(7) . . . . ?
C10 C5 C6 N2 176.8(4) . . . . ?
C4 C5 C6 C7 179.7(5) . . . . ?
C10 C5 C6 C7 1.4(7) . . . . ?
N2 C6 C7 C8 -0.3(5) . . . . ?
C5 C6 C7 C8 175.8(4) . . . . ?
C6 C7 C8 C9 -1.2(5) . . . . ?
C7 C8 C9 N2 2.2(5) . . . . ?
C7 C8 C9 C49 -174.3(5) . . . . ?
C6 C5 C10 C15 -114.5(5) . . . . ?
C4 C5 C10 C15 67.1(6) . . . . ?
C6 C5 C10 C11 65.4(6) . . . . ?
C4 C5 C10 C11 -113.0(5) . . . . ?
C15 C10 C11 C12 2.5(7) . . . . ?
C5 C10 C11 C12 -177.3(4) . . . . ?
C10 C11 C12 C13 -1.3(8) . . . . ?
C11 C12 C13 C14 -0.6(7) . . . . ?
C11 C12 C13 Si1 175.8(4) . . . . ?
C12 C13 C14 C15 1.2(7) . . . . ?
Si1 C13 C14 C15 -175.3(4) . . . . ?
C13 C14 C15 C10 0.1(7) . . . . ?
C11 C10 C15 C14 -1.9(7) . . . . ?
C5 C10 C15 C14 177.9(4) . . . . ?
C21 C16 C17 C18 1.3(7) . . . . ?
Si1 C16 C17 C18 -177.3(4) . . . . ?
C16 C17 C18 C19 -0.9(8) . . . . ?
C17 C18 C19 C20 -0.2(8) . . . . ?
C17 C18 C19 Si2 -179.2(4) . . . . ?
C18 C19 C20 C21 0.9(8) . . . . ?
Si2 C19 C20 C21 179.9(4) . . . . ?
C19 C20 C21 C16 -0.5(8) . . . . ?
C17 C16 C21 C20 -0.6(7) . . . . ?
Si1 C16 C21 C20 178.0(4) . . . . ?
C25' C24 C25 C26 1(9) . . . . ?
Si2 C24 C25 C26 102(2) . . . . ?
C25 C24 C25' C26' -158(16) . . . . ?
Si2 C24 C25' C26' 116(7) . . . . ?
C32 C27 C28 C29 0.0(7) . . . . ?
Si1 C27 C28 C29 178.3(4) . . . . ?
C27 C28 C29 C30 1.2(8) . . . . ?
C28 C29 C30 C31 -1.3(8) . . . . ?
C28 C29 C30 Si3 176.6(4) . . . . ?
C29 C30 C31 C32 0.3(8) . . . . ?
Si3 C30 C31 C32 -177.6(4) . . . . ?
C30 C31 C32 C27 0.8(8) . . . . ?
C28 C27 C32 C31 -1.0(7) . . . . ?
Si1 C27 C32 C31 -179.3(4) . . . . ?
C36' C35 C36 C37 -14(20) . . . . ?
Si3 C35 C36 C37 -102(3) . . . . ?
C36 C35 C36' C37' 28(20) . . . . ?
Si3 C35 C36' C37' 122(2) . . . . ?
C43 C38 C39 C40 0.7(7) . . . . ?
Si1 C38 C39 C40 179.6(4) . . . . ?
C38 C39 C40 C41 -0.1(8) . . . . ?
C39 C40 C41 C42 -0.9(8) . . . . ?
C39 C40 C41 Si4 180.0(4) . . . . ?
C40 C41 C42 C43 1.4(9) . . . . ?
Si4 C41 C42 C43 -179.5(5) . . . . ?
C41 C42 C43 C38 -0.9(9) . . . . ?
C39 C38 C43 C42 -0.2(8) . . . . ?
Si1 C38 C43 C42 -179.2(5) . . . . ?
Si4 C46 C47 C48 -100.7(14) . . . . ?
N2 C9 C49 C1 9.7(8) . . . 2_755 ?
C8 C9 C49 C1 -174.4(5) . . . 2_755 ?
N2 C9 C49 C50 -166.5(5) . . . . ?
C8 C9 C49 C50 9.4(7) . . . . ?
C9 C49 C50 C51 -121.5(5) . . . . ?
C1 C49 C50 C51 62.0(7) 2_755 . . . ?
C9 C49 C50 C55 61.5(6) . . . . ?
C1 C49 C50 C55 -115.0(5) 2_755 . . . ?
C55 C50 C51 C52 2.2(8) . . . . ?
C49 C50 C51 C52 -174.9(5) . . . . ?
C50 C51 C52 C53 -1.9(8) . . . . ?
C51 C52 C53 C54 0.6(8) . . . . ?
C51 C52 C53 Si5 -178.9(4) . . . . ?
C52 C53 C54 C55 0.4(8) . . . . ?
Si5 C53 C54 C55 179.9(4) . . . . ?
C53 C54 C55 C50 -0.1(8) . . . . ?
C51 C50 C55 C54 -1.2(7) . . . . ?
C49 C50 C55 C54 176.0(5) . . . . ?
C61 C56 C57 C58 -2.7(8) . . . . ?
Si5 C56 C57 C58 -174.6(4) . . . . ?
C56 C57 C58 C59 1.0(8) . . . . ?
C57 C58 C59 C60 1.8(8) . . . . ?
C57 C58 C59 Si6 177.8(4) . . . . ?
C58 C59 C60 C61 -2.9(10) . . . . ?
Si6 C59 C60 C61 -178.8(6) . . . . ?
C59 C60 C61 C56 1.2(12) . . . . ?
C57 C56 C61 C60 1.7(10) . . . . ?
Si5 C56 C61 C60 173.8(6) . . . . ?
Si6 C64 C65 C66 -106.0(9) . . . . ?
C72 C67 C68 C69 -2.0(7) . . . . ?
Si5 C67 C68 C69 -176.3(4) . . . . ?
C67 C68 C69 C70 1.2(7) . . . . ?
C68 C69 C70 C71 -0.7(7) . . . . ?
C68 C69 C70 Si7 -175.0(4) . . . . ?
C69 C70 C71 C72 1.2(7) . . . . ?
Si7 C70 C71 C72 175.7(4) . . . . ?
C68 C67 C72 C71 2.6(7) . . . . ?
Si5 C67 C72 C71 176.8(4) . . . . ?
C70 C71 C72 C67 -2.2(8) . . . . ?
Si7 C75 C76 C77 105.2(8) . . . . ?
C83 C78 C79 C80 -0.1(8) . . . . ?
Si5 C78 C79 C80 -177.6(4) . . . . ?
C78 C79 C80 C81 1.2(9) . . . . ?
C79 C80 C81 C82 -2.3(9) . . . . ?
C79 C80 C81 Si8 174.9(4) . . . . ?
C80 C81 C82 C83 2.4(9) . . . . ?
Si8 C81 C82 C83 -174.7(5) . . . . ?
C81 C82 C83 C78 -1.5(10) . . . . ?
C79 C78 C83 C82 0.3(8) . . . . ?
Si5 C78 C83 C82 177.8(5) . . . . ?
Si8 C86 C87 C88 112.0(7) . . . . ?
N3 C101 C102 C103 -1.6(6) . . . . ?
C149 C101 C102 C103 179.6(5) 2_656 . . . ?
C101 C102 C103 C104 2.4(6) . . . . ?
C102 C103 C104 N3 -2.6(6) . . . . ?
C102 C103 C104 C105 173.9(5) . . . . ?
N3 C104 C105 C106 3.0(8) . . . . ?
C103 C104 C105 C106 -173.0(4) . . . . ?
N3 C104 C105 C110 -178.1(4) . . . . ?
C103 C104 C105 C110 5.9(7) . . . . ?
C104 C105 C106 N4 -4.5(7) . . . . ?
C110 C105 C106 N4 176.6(4) . . . . ?
C104 C105 C106 C107 179.3(5) . . . . ?
C110 C105 C106 C107 0.3(7) . . . . ?
N4 C106 C107 C108 -0.7(5) . . . . ?
C105 C106 C107 C108 176.1(4) . . . . ?
C106 C107 C108 C109 -0.8(5) . . . . ?
C107 C108 C109 N4 2.1(5) . . . . ?
C107 C108 C109 C149 -175.1(5) . . . . ?
C106 C105 C110 C115 -113.5(5) . . . . ?
C104 C105 C110 C115 67.5(6) . . . . ?
C106 C105 C110 C111 65.6(6) . . . . ?
C104 C105 C110 C111 -113.4(5) . . . . ?
C115 C110 C111 C112 1.1(7) . . . . ?
C105 C110 C111 C112 -178.0(4) . . . . ?
C110 C111 C112 C113 0.1(8) . . . . ?
C111 C112 C113 C114 -1.6(7) . . . . ?
C111 C112 C113 Si9 175.3(4) . . . . ?
C112 C113 C114 C115 2.1(7) . . . . ?
Si9 C113 C114 C115 -174.9(4) . . . . ?
C111 C110 C115 C114 -0.7(7) . . . . ?
C105 C110 C115 C114 178.5(4) . . . . ?
C113 C114 C115 C110 -1.0(7) . . . . ?
C121 C116 C117 C118 -0.6(7) . . . . ?
Si9 C116 C117 C118 178.5(4) . . . . ?
C116 C117 C118 C119 1.5(8) . . . . ?
C117 C118 C119 C120 -1.4(7) . . . . ?
C117 C118 C119 Si10 176.4(4) . . . . ?
C118 C119 C120 C121 0.5(8) . . . . ?
Si10 C119 C120 C121 -177.4(4) . . . . ?
C119 C120 C121 C116 0.5(8) . . . . ?
C117 C116 C121 C120 -0.4(7) . . . . ?
Si9 C116 C121 C120 -179.5(4) . . . . ?
Si10 C124 C125 C12A 122.9(13) . . . . ?
Si10 C124 C125 C12B -107.7(15) . . . . ?
C132 C127 C128 C129 -0.1(8) . . . . ?
Si9 C127 C128 C129 -179.0(4) . . . . ?
C127 C128 C129 C130 -0.4(9) . . . . ?
C128 C129 C130 C131 0.2(9) . . . . ?
C128 C129 C130 Si11 -178.8(5) . . . . ?
C129 C130 C131 C132 0.5(8) . . . . ?
Si11 C130 C131 C132 179.5(4) . . . . ?
C130 C131 C132 C127 -1.0(8) . . . . ?
C128 C127 C132 C131 0.8(7) . . . . ?
Si9 C127 C132 C131 179.7(4) . . . . ?
Si11 C135 C136 C137 -99.3(14) . . . . ?
C143 C138 C139 C140 1.9(7) . . . . ?
Si9 C138 C139 C140 -176.7(4) . . . . ?
C138 C139 C140 C141 -2.2(8) . . . . ?
C139 C140 C141 C142 1.0(8) . . . . ?
C139 C140 C141 Si12 -179.0(4) . . . . ?
C140 C141 C142 C143 0.3(8) . . . . ?
Si12 C141 C142 C143 -179.6(4) . . . . ?
C141 C142 C143 C138 -0.5(8) . . . . ?
C139 C138 C143 C142 -0.5(7) . . . . ?
Si9 C138 C143 C142 178.0(4) . . . . ?
Si12 C146 C147 C148 105.9(10) . . . . ?
N4 C109 C149 C101 9.3(8) . . . 2_656 ?
C108 C109 C149 C101 -174.0(5) . . . 2_656 ?
N4 C109 C149 C150 -167.0(5) . . . . ?
C108 C109 C149 C150 9.7(7) . . . . ?
C109 C149 C150 C155 -122.1(5) . . . . ?
C101 C149 C150 C155 61.3(7) 2_656 . . . ?
C109 C149 C150 C151 61.5(6) . . . . ?
C101 C149 C150 C151 -115.1(5) 2_656 . . . ?
C155 C150 C151 C152 -1.0(7) . . . . ?
C149 C150 C151 C152 175.6(5) . . . . ?
C150 C151 C152 C153 -0.3(8) . . . . ?
C151 C152 C153 C154 0.5(8) . . . . ?
C151 C152 C153 Si13 179.7(4) . . . . ?
C152 C153 C154 C155 0.6(8) . . . . ?
Si13 C153 C154 C155 -178.6(4) . . . . ?
C151 C150 C155 C154 2.0(8) . . . . ?
C149 C150 C155 C154 -174.4(5) . . . . ?
C153 C154 C155 C150 -1.9(8) . . . . ?
C161 C156 C157 C158 -2.8(8) . . . . ?
Si13 C156 C157 C158 177.1(5) . . . . ?
C156 C157 C158 C159 1.6(10) . . . . ?
C157 C158 C159 C160 0.8(9) . . . . ?
C157 C158 C159 Si14 -175.8(5) . . . . ?
C158 C159 C160 C161 -1.9(9) . . . . ?
Si14 C159 C160 C161 174.6(4) . . . . ?
C159 C160 C161 C156 0.7(9) . . . . ?
C157 C156 C161 C160 1.6(8) . . . . ?
Si13 C156 C161 C160 -178.3(4) . . . . ?
Si14 C164 C165 C166 113.5(7) . . . . ?
C172 C167 C168 C169 -1.1(7) . . . . ?
Si13 C167 C168 C169 -175.8(4) . . . . ?
C167 C168 C169 C170 -0.2(7) . . . . ?
C168 C169 C170 C171 0.8(7) . . . . ?
C168 C169 C170 Si15 -174.5(4) . . . . ?
C169 C170 C171 C172 -0.1(7) . . . . ?
Si15 C170 C171 C172 175.4(4) . . . . ?
C168 C167 C172 C171 1.7(7) . . . . ?
Si13 C167 C172 C171 176.5(4) . . . . ?
C170 C171 C172 C167 -1.2(8) . . . . ?
Si15 C175 C176 C177 105.1(8) . . . . ?
C183 C178 C179 C180 -3.3(8) . . . . ?
Si13 C178 C179 C180 -174.5(4) . . . . ?
C178 C179 C180 C181 1.5(9) . . . . ?
C179 C180 C181 C182 0.8(9) . . . . ?
C179 C180 C181 Si16 178.0(4) . . . . ?
C180 C181 C182 C183 -1.2(11) . . . . ?
Si16 C181 C182 C183 -178.3(6) . . . . ?
C181 C182 C183 C178 -0.7(12) . . . . ?
C179 C178 C183 C182 3.0(10) . . . . ?
Si13 C178 C183 C182 174.4(6) . . . . ?
Si16 C186 C187 C188 -107.2(9) . . . . ?
C5 C4 N1 C1 -174.7(5) . . . . ?
C3 C4 N1 C1 1.2(5) . . . . ?
C49 C1 N1 C4 179.2(5) 2_755 . . . ?
C2 C1 N1 C4 -0.1(5) . . . . ?
C5 C6 N2 C9 -174.4(4) . . . . ?
C7 C6 N2 C9 1.7(5) . . . . ?
C49 C9 N2 C6 174.1(5) . . . . ?
C8 C9 N2 C6 -2.4(5) . . . . ?
C105 C104 N3 C101 -174.9(5) . . . . ?
C103 C104 N3 C101 1.5(5) . . . . ?
C149 C101 N3 C104 178.8(5) 2_656 . . . ?
C102 C101 N3 C104 0.0(5) . . . . ?
C149 C109 N4 C106 174.6(5) . . . . ?
C108 C109 N4 C106 -2.6(5) . . . . ?
C105 C106 N4 C109 -174.7(4) . . . . ?
C107 C106 N4 C109 2.1(5) . . . . ?
C43 C38 Si1 C16 -167.6(4) . . . . ?
C39 C38 Si1 C16 13.5(5) . . . . ?
C43 C38 Si1 C13 -48.0(5) . . . . ?
C39 C38 Si1 C13 133.2(4) . . . . ?
C43 C38 Si1 C27 70.0(5) . . . . ?
C39 C38 Si1 C27 -108.8(4) . . . . ?
C17 C16 Si1 C38 -119.5(4) . . . . ?
C21 C16 Si1 C38 62.0(4) . . . . ?
C17 C16 Si1 C13 122.1(4) . . . . ?
C21 C16 Si1 C13 -56.3(5) . . . . ?
C17 C16 Si1 C27 3.7(5) . . . . ?
C21 C16 Si1 C27 -174.7(4) . . . . ?
C12 C13 Si1 C38 137.1(4) . . . . ?
C14 C13 Si1 C38 -46.6(4) . . . . ?
C12 C13 Si1 C16 -102.2(4) . . . . ?
C14 C13 Si1 C16 74.1(4) . . . . ?
C12 C13 Si1 C27 17.2(5) . . . . ?
C14 C13 Si1 C27 -166.5(4) . . . . ?
C32 C27 Si1 C38 -3.7(5) . . . . ?
C28 C27 Si1 C38 178.0(4) . . . . ?
C32 C27 Si1 C16 -126.9(4) . . . . ?
C28 C27 Si1 C16 54.8(5) . . . . ?
C32 C27 Si1 C13 113.8(4) . . . . ?
C28 C27 Si1 C13 -64.5(4) . . . . ?
C18 C19 Si2 C23 -5.9(6) . . . . ?
C20 C19 Si2 C23 175.1(5) . . . . ?
C18 C19 Si2 C22 -130.1(5) . . . . ?
C20 C19 Si2 C22 50.9(6) . . . . ?
C18 C19 Si2 C24 113.1(5) . . . . ?
C20 C19 Si2 C24 -65.9(5) . . . . ?
C25' C24 Si2 C23 -54(2) . . . . ?
C25 C24 Si2 C23 -70.0(14) . . . . ?
C25' C24 Si2 C22 68(2) . . . . ?
C25 C24 Si2 C22 52.7(14) . . . . ?
C25' C24 Si2 C19 -174(2) . . . . ?
C25 C24 Si2 C19 170.5(14) . . . . ?
C29 C30 Si3 C33 -24.3(5) . . . . ?
C31 C30 Si3 C33 153.5(5) . . . . ?
C29 C30 Si3 C34 -144.3(5) . . . . ?
C31 C30 Si3 C34 33.5(5) . . . . ?
C29 C30 Si3 C35 95.3(5) . . . . ?
C31 C30 Si3 C35 -86.9(5) . . . . ?
C36 C35 Si3 C33 -179.0(12) . . . . ?
C36' C35 Si3 C33 174.2(14) . . . . ?
C36 C35 Si3 C34 -58.7(13) . . . . ?
C36' C35 Si3 C34 -65.5(14) . . . . ?
C36 C35 Si3 C30 60.5(13) . . . . ?
C36' C35 Si3 C30 53.7(14) . . . . ?
C47 C46 Si4 C45 -67.8(10) . . . . ?
C47 C46 Si4 C44 52.1(10) . . . . ?
C47 C46 Si4 C41 171.5(8) . . . . ?
C42 C41 Si4 C45 -56.8(6) . . . . ?
C40 C41 Si4 C45 122.3(6) . . . . ?
C42 C41 Si4 C44 -177.6(6) . . . . ?
C40 C41 Si4 C44 1.5(6) . . . . ?
C42 C41 Si4 C46 64.2(7) . . . . ?
C40 C41 Si4 C46 -116.7(6) . . . . ?
C52 C53 Si5 C78 -148.4(4) . . . . ?
C54 C53 Si5 C78 32.1(5) . . . . ?
C52 C53 Si5 C56 94.4(5) . . . . ?
C54 C53 Si5 C56 -85.1(5) . . . . ?
C52 C53 Si5 C67 -28.8(5) . . . . ?
C54 C53 Si5 C67 151.7(4) . . . . ?
C79 C78 Si5 C53 52.5(5) . . . . ?
C83 C78 Si5 C53 -124.8(4) . . . . ?
C79 C78 Si5 C56 170.4(4) . . . . ?
C83 C78 Si5 C56 -7.0(5) . . . . ?
C79 C78 Si5 C67 -66.2(4) . . . . ?
C83 C78 Si5 C67 116.4(4) . . . . ?
C57 C56 Si5 C53 -153.7(4) . . . . ?
C61 C56 Si5 C53 34.8(6) . . . . ?
C57 C56 Si5 C78 89.1(5) . . . . ?
C61 C56 Si5 C78 -82.4(5) . . . . ?
C57 C56 Si5 C67 -32.7(5) . . . . ?
C61 C56 Si5 C67 155.7(5) . . . . ?
C72 C67 Si5 C53 -106.2(4) . . . . ?
C68 C67 Si5 C53 67.8(4) . . . . ?
C72 C67 Si5 C78 12.1(5) . . . . ?
C68 C67 Si5 C78 -173.9(4) . . . . ?
C72 C67 Si5 C56 132.7(4) . . . . ?
C68 C67 Si5 C56 -53.3(4) . . . . ?
C65 C64 Si6 C63 -58.2(6) . . . . ?
C65 C64 Si6 C62 -177.7(5) . . . . ?
C65 C64 Si6 C59 63.9(6) . . . . ?
C60 C59 Si6 C63 1.6(7) . . . . ?
C58 C59 Si6 C63 -174.1(5) . . . . ?
C60 C59 Si6 C64 -123.0(6) . . . . ?
C58 C59 Si6 C64 61.3(5) . . . . ?
C60 C59 Si6 C62 122.1(6) . . . . ?
C58 C59 Si6 C62 -53.6(5) . . . . ?
C76 C75 Si7 C73 -66.9(6) . . . . ?
C76 C75 Si7 C70 56.4(6) . . . . ?
C76 C75 Si7 C74 171.4(5) . . . . ?
C71 C70 Si7 C73 -179.5(5) . . . . ?
C69 C70 Si7 C73 -5.4(5) . . . . ?
C71 C70 Si7 C75 55.7(5) . . . . ?
C69 C70 Si7 C75 -130.2(5) . . . . ?
C71 C70 Si7 C74 -60.8(5) . . . . ?
C69 C70 Si7 C74 113.3(5) . . . . ?
C87 C86 Si8 C84 59.5(6) . . . . ?
C87 C86 Si8 C81 -61.3(6) . . . . ?
C87 C86 Si8 C85 179.7(5) . . . . ?
C82 C81 Si8 C84 -167.7(5) . . . . ?
C80 C81 Si8 C84 15.3(6) . . . . ?
C82 C81 Si8 C86 -46.2(6) . . . . ?
C80 C81 Si8 C86 136.8(5) . . . . ?
C82 C81 Si8 C85 72.3(6) . . . . ?
C80 C81 Si8 C85 -104.7(6) . . . . ?
C139 C138 Si9 C127 -119.5(4) . . . . ?
C143 C138 Si9 C127 62.0(4) . . . . ?
C139 C138 Si9 C113 122.2(4) . . . . ?
C143 C138 Si9 C113 -56.3(5) . . . . ?
C139 C138 Si9 C116 3.6(5) . . . . ?
C143 C138 Si9 C116 -174.9(4) . . . . ?
C132 C127 Si9 C138 13.9(5) . . . . ?
C128 C127 Si9 C138 -167.3(4) . . . . ?
C132 C127 Si9 C113 133.3(4) . . . . ?
C128 C127 Si9 C113 -47.8(5) . . . . ?
C132 C127 Si9 C116 -108.9(4) . . . . ?
C128 C127 Si9 C116 70.0(4) . . . . ?
C112 C113 Si9 C138 -102.9(4) . . . . ?
C114 C113 Si9 C138 73.9(4) . . . . ?
C112 C113 Si9 C127 136.8(4) . . . . ?
C114 C113 Si9 C127 -46.4(4) . . . . ?
C112 C113 Si9 C116 17.2(5) . . . . ?
C114 C113 Si9 C116 -166.0(4) . . . . ?
C121 C116 Si9 C138 -126.3(4) . . . . ?
C117 C116 Si9 C138 54.6(4) . . . . ?
C121 C116 Si9 C127 -3.4(5) . . . . ?
C117 C116 Si9 C127 177.6(4) . . . . ?
C121 C116 Si9 C113 114.2(4) . . . . ?
C117 C116 Si9 C113 -64.9(4) . . . . ?
C118 C119 Si10 C122 -143.6(5) . . . . ?
C120 C119 Si10 C122 34.1(5) . . . . ?
C118 C119 Si10 C123 -24.7(5) . . . . ?
C120 C119 Si10 C123 153.0(4) . . . . ?
C118 C119 Si10 C124 94.4(5) . . . . ?
C120 C119 Si10 C124 -87.9(5) . . . . ?
C125 C124 Si10 C122 -61.7(7) . . . . ?
C125 C124 Si10 C119 58.4(7) . . . . ?
C125 C124 Si10 C123 178.0(6) . . . . ?
C136 C135 Si11 C134 53.7(10) . . . . ?
C136 C135 Si11 C133 -66.8(10) . . . . ?
C136 C135 Si11 C130 173.2(8) . . . . ?
C129 C130 Si11 C134 -178.2(6) . . . . ?
C131 C130 Si11 C134 2.9(6) . . . . ?
C129 C130 Si11 C133 -57.2(6) . . . . ?
C131 C130 Si11 C133 123.9(6) . . . . ?
C129 C130 Si11 C135 63.4(7) . . . . ?
C131 C130 Si11 C135 -115.6(6) . . . . ?
C147 C146 Si12 C144 -65.7(7) . . . . ?
C147 C146 Si12 C145 56.0(7) . . . . ?
C147 C146 Si12 C141 174.5(6) . . . . ?
C140 C141 Si12 C144 -5.0(6) . . . . ?
C142 C141 Si12 C144 175.0(5) . . . . ?
C140 C141 Si12 C145 -129.0(5) . . . . ?
C142 C141 Si12 C145 50.9(6) . . . . ?
C140 C141 Si12 C146 113.3(5) . . . . ?
C142 C141 Si12 C146 -66.7(5) . . . . ?
C161 C156 Si13 C178 171.0(4) . . . . ?
C157 C156 Si13 C178 -8.9(5) . . . . ?
C161 C156 Si13 C153 53.3(5) . . . . ?
C157 C156 Si13 C153 -126.6(4) . . . . ?
C161 C156 Si13 C167 -65.2(5) . . . . ?
C157 C156 Si13 C167 114.9(4) . . . . ?
C179 C178 Si13 C156 89.8(5) . . . . ?
C183 C178 Si13 C156 -81.1(5) . . . . ?
C179 C178 Si13 C153 -153.5(4) . . . . ?
C183 C178 Si13 C153 35.7(6) . . . . ?
C179 C178 Si13 C167 -32.7(5) . . . . ?
C183 C178 Si13 C167 156.4(5) . . . . ?
C154 C153 Si13 C156 -148.7(4) . . . . ?
C152 C153 Si13 C156 32.1(5) . . . . ?
C154 C153 Si13 C178 94.3(5) . . . . ?
C152 C153 Si13 C178 -84.9(5) . . . . ?
C154 C153 Si13 C167 -29.0(5) . . . . ?
C152 C153 Si13 C167 151.9(4) . . . . ?
C172 C167 Si13 C156 11.6(4) . . . . ?
C168 C167 Si13 C156 -173.9(4) . . . . ?
C172 C167 Si13 C178 132.6(4) . . . . ?
C168 C167 Si13 C178 -52.9(4) . . . . ?
C172 C167 Si13 C153 -106.3(4) . . . . ?
C168 C167 Si13 C153 68.1(4) . . . . ?
C165 C164 Si14 C163 58.5(6) . . . . ?
C165 C164 Si14 C162 179.6(6) . . . . ?
C165 C164 Si14 C159 -61.6(6) . . . . ?
C158 C159 Si14 C163 -167.8(6) . . . . ?
C160 C159 Si14 C163 15.9(6) . . . . ?
C158 C159 Si14 C164 -46.7(6) . . . . ?
C160 C159 Si14 C164 137.0(5) . . . . ?
C158 C159 Si14 C162 71.0(6) . . . . ?
C160 C159 Si14 C162 -105.4(6) . . . . ?
C176 C175 Si15 C173 -68.2(6) . . . . ?
C176 C175 Si15 C170 55.4(6) . . . . ?
C176 C175 Si15 C174 170.3(5) . . . . ?
C171 C170 Si15 C173 179.9(5) . . . . ?
C169 C170 Si15 C173 -5.0(5) . . . . ?
C171 C170 Si15 C175 55.3(5) . . . . ?
C169 C170 Si15 C175 -129.5(5) . . . . ?
C171 C170 Si15 C174 -60.9(5) . . . . ?
C169 C170 Si15 C174 114.2(5) . . . . ?
C187 C186 Si16 C184 -58.8(6) . . . . ?
C187 C186 Si16 C185 -177.9(5) . . . . ?
C187 C186 Si16 C181 63.8(6) . . . . ?
C180 C181 Si16 C184 -174.5(5) . . . . ?
C182 C181 Si16 C184 2.4(7) . . . . ?
C180 C181 Si16 C186 60.8(6) . . . . ?
C182 C181 Si16 C186 -122.2(6) . . . . ?
C180 C181 Si16 C185 -54.5(6) . . . . ?
C182 C181 Si16 C185 122.4(6) . . . . ?
C11' O6 C11O C12O -20(3) . . . . ?
C11O O6 C11' C12' -46(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.920
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.920
_refine_diff_density_max         1.907
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.093
_database_code_depnum_ccdc_archive 'CCDC 976304'
