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

#######################################################################
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#                 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.
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#  fide research purposes only. It may contain copyright material
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data_sad_a

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H80 N4 Si, 0.04(C14 H16), 0.84(C7 H8)'
_chemical_formula_sum            'C72.45 H87.35 N4 Si'
_chemical_formula_weight         1042.30

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.646(2)
_cell_length_b                   20.372(2)
_cell_length_c                   22.809(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.89(2)
_cell_angle_gamma                90
_cell_volume                     6307.3(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9873
_cell_measurement_theta_min      2.218
_cell_measurement_theta_max      25.530

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_F_000             2256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6996
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SADABS-2012/1

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Mo Microsource'
_diffrn_measurement_device_type  'Smart APEX II Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            102837
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.343
_diffrn_reflns_theta_max         26.029
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12433
_reflns_number_gt                9816
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_reduction        'SAINT V8.30C'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XP Version 5.1'
_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²+4.0936P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00062(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12433
_refine_ls_number_parameters     850
_refine_ls_number_restraints     840
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1170
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.31336(3) 0.49861(2) 0.32296(2) 0.01727(10) Uani 1 1 d . . . . .
N1 N 0.11577(9) 0.40435(6) 0.20765(6) 0.0187(3) Uani 1 1 d . . . . .
C2 C 0.07976(11) 0.38027(8) 0.25709(7) 0.0202(3) Uani 1 1 d . . . . .
N3 N 0.13793(9) 0.41168(6) 0.30074(5) 0.0168(3) Uani 1 1 d . . . . .
C4 C 0.20897(11) 0.45408(7) 0.27987(7) 0.0178(3) Uani 1 1 d . . . . .
C5 C 0.19303(11) 0.44782(7) 0.22039(7) 0.0193(3) Uani 1 1 d . . . . .
H5 H 0.2287 0.4695 0.1924 0.023 Uiso 1 1 calc R U . . .
N6 N 0.30405(9) 0.65905(6) 0.21845(6) 0.0199(3) Uani 1 1 d . . . . .
C7 C 0.39521(12) 0.67308(8) 0.24695(7) 0.0217(3) Uani 1 1 d . . . . .
N8 N 0.41158(9) 0.61941(6) 0.28256(6) 0.0190(3) Uani 1 1 d . . . . .
C9 C 0.33367(11) 0.57282(7) 0.27724(7) 0.0185(3) Uani 1 1 d . . . . .
C10 C 0.26669(12) 0.60011(8) 0.23640(7) 0.0202(3) Uani 1 1 d . . . . .
H10 H 0.2046 0.5818 0.2225 0.024 Uiso 1 1 calc R U . . .
C11 C 0.07534(12) 0.38611(9) 0.14895(7) 0.0245(4) Uani 1 1 d . . . . .
C12 C 0.10627(14) 0.32723(9) 0.12570(8) 0.0325(4) Uani 1 1 d . . . . .
C13 C 0.06373(17) 0.31073(11) 0.06875(9) 0.0471(6) Uani 1 1 d . . . . .
H13 H 0.0824 0.2710 0.0510 0.057 Uiso 1 1 calc R U . . .
C14 C -0.00461(17) 0.35128(13) 0.03825(9) 0.0545(6) Uani 1 1 d . . . . .
H14 H -0.0323 0.3391 -0.0001 0.065 Uiso 1 1 calc R U . . .
C15 C -0.03328(16) 0.40896(13) 0.06249(9) 0.0490(6) Uani 1 1 d . . . . .
H15 H -0.0804 0.4362 0.0407 0.059 Uiso 1 1 calc R U . . .
C16 C 0.00603(13) 0.42802(11) 0.11883(8) 0.0346(4) Uani 1 1 d . . . . .
C17 C 0.18331(16) 0.28461(9) 0.15917(9) 0.0397(5) Uani 1 1 d . . . . .
H17 H 0.1844 0.2961 0.2019 0.048 Uiso 1 1 calc R U . . .
C18 C 0.1603(2) 0.21159(11) 0.15314(15) 0.0720(9) Uani 1 1 d . . . . .
H18A H 0.2068 0.1867 0.1802 0.108 Uiso 1 1 calc R U . . .
H18B H 0.1662 0.1976 0.1125 0.108 Uiso 1 1 calc R U . . .
H18C H 0.0930 0.2035 0.1628 0.108 Uiso 1 1 calc R U . . .
C19 C 0.28533(17) 0.29840(12) 0.14121(12) 0.0554(6) Uani 1 1 d . . . . .
H19A H 0.3338 0.2714 0.1649 0.083 Uiso 1 1 calc R U . . .
H19B H 0.3012 0.3449 0.1477 0.083 Uiso 1 1 calc R U . . .
H19C H 0.2868 0.2878 0.0994 0.083 Uiso 1 1 calc R U . . .
C20 C -0.02543(15) 0.49241(11) 0.14490(9) 0.0421(5) Uani 1 1 d . . . . .
H20 H 0.0012 0.4929 0.1874 0.051 Uiso 1 1 calc R U . . .
C21 C -0.13782(17) 0.49883(14) 0.14230(11) 0.0622(7) Uani 1 1 d . . . . .
H21A H -0.1546 0.5404 0.1604 0.093 Uiso 1 1 calc R U . . .
H21B H -0.1642 0.4623 0.1638 0.093 Uiso 1 1 calc R U . . .
H21C H -0.1664 0.4979 0.1011 0.093 Uiso 1 1 calc R U . . .
C23 C 0.12295(11) 0.40030(7) 0.36189(7) 0.0182(3) Uani 1 1 d . . . . .
C22 C 0.01926(18) 0.55074(12) 0.11541(10) 0.0524(6) Uani 1 1 d . . . . .
H22A H 0.0019 0.5914 0.1348 0.079 Uiso 1 1 calc R U . . .
H22B H -0.0064 0.5522 0.0737 0.079 Uiso 1 1 calc R U . . .
H22C H 0.0911 0.5461 0.1187 0.079 Uiso 1 1 calc R U . . .
C24 C 0.17393(12) 0.34853(8) 0.39176(7) 0.0210(3) Uani 1 1 d . . . . .
C25 C 0.15632(13) 0.33782(8) 0.45027(7) 0.0249(4) Uani 1 1 d . . . . .
H25 H 0.1900 0.3033 0.4719 0.030 Uiso 1 1 calc R U . . .
C26 C 0.09101(12) 0.37642(8) 0.47712(7) 0.0254(4) Uani 1 1 d . . . . .
H26 H 0.0805 0.3685 0.5170 0.031 Uiso 1 1 calc R U . . .
C27 C 0.04052(12) 0.42679(8) 0.44620(7) 0.0225(3) Uani 1 1 d . . . . .
H27 H -0.0043 0.4529 0.4653 0.027 Uiso 1 1 calc R U . . .
C28 C 0.05444(11) 0.43967(8) 0.38762(7) 0.0191(3) Uani 1 1 d . . . . .
C29 C 0.24008(13) 0.30225(8) 0.36161(8) 0.0276(4) Uani 1 1 d . . . . .
H29 H 0.2578 0.3244 0.3250 0.033 Uiso 1 1 calc R U . . .
C32 C -0.00383(12) 0.49288(8) 0.35227(7) 0.0223(3) Uani 1 1 d . . . . .
H32 H 0.0410 0.5140 0.3258 0.027 Uiso 1 1 calc R U . . .
C31 C 0.18252(16) 0.23982(9) 0.34299(10) 0.0416(5) Uani 1 1 d . . . . .
H31A H 0.2242 0.2105 0.3221 0.062 Uiso 1 1 calc R U . . .
H31B H 0.1236 0.2515 0.3169 0.062 Uiso 1 1 calc R U . . .
H31C H 0.1630 0.2175 0.3780 0.062 Uiso 1 1 calc R U . . .
C30 C 0.33633(14) 0.28625(10) 0.39981(9) 0.0380(5) Uani 1 1 d . . . . .
H30A H 0.3781 0.2588 0.3773 0.057 Uiso 1 1 calc R U . . .
H30B H 0.3213 0.2626 0.4352 0.057 Uiso 1 1 calc R U . . .
H30C H 0.3711 0.3271 0.4113 0.057 Uiso 1 1 calc R U . . .
C33 C -0.09178(13) 0.46392(9) 0.31345(8) 0.0300(4) Uani 1 1 d . . . . .
H33A H -0.1246 0.4987 0.2892 0.045 Uiso 1 1 calc R U . . .
H33B H -0.1384 0.4446 0.3385 0.045 Uiso 1 1 calc R U . . .
H33C H -0.0685 0.4299 0.2879 0.045 Uiso 1 1 calc R U . . .
C34 C -0.04207(13) 0.54629(9) 0.39090(8) 0.0295(4) Uani 1 1 d . . . . .
H34A H -0.0707 0.5820 0.3659 0.044 Uiso 1 1 calc R U . . .
H34B H 0.0125 0.5634 0.4179 0.044 Uiso 1 1 calc R U . . .
H34C H -0.0926 0.5278 0.4137 0.044 Uiso 1 1 calc R U . . .
C35 C 0.24445(12) 0.70372(8) 0.18059(7) 0.0225(3) Uani 1 1 d . . . . .
C36 C 0.24818(13) 0.70029(8) 0.11961(8) 0.0263(4) Uani 1 1 d . . . . .
C37 C 0.18459(14) 0.74169(9) 0.08489(8) 0.0334(4) Uani 1 1 d . . . . .
H37 H 0.1858 0.7417 0.0433 0.040 Uiso 1 1 calc R U . . .
C38 C 0.11973(14) 0.78278(9) 0.11010(9) 0.0370(5) Uani 1 1 d . . . . .
H38 H 0.0757 0.8095 0.0855 0.044 Uiso 1 1 calc R U . . .
C39 C 0.11829(14) 0.78532(9) 0.17038(9) 0.0353(4) Uani 1 1 d . . . . .
H39 H 0.0736 0.8139 0.1870 0.042 Uiso 1 1 calc R U . . .
C40 C 0.18208(13) 0.74610(8) 0.20722(8) 0.0282(4) Uani 1 1 d . . . . .
C41 C 0.31975(14) 0.65480(9) 0.09320(8) 0.0312(4) Uani 1 1 d . . . . .
H41 H 0.3272 0.6146 0.1185 0.037 Uiso 1 1 calc R U . . .
C42 C 0.28423(19) 0.63279(12) 0.03052(9) 0.0537(6) Uani 1 1 d . . . . .
H42A H 0.3300 0.6001 0.0174 0.081 Uiso 1 1 calc R U . . .
H42B H 0.2815 0.6708 0.0040 0.081 Uiso 1 1 calc R U . . .
H42C H 0.2184 0.6134 0.0299 0.081 Uiso 1 1 calc R U . . .
C43 C 0.42128(15) 0.68718(11) 0.09452(9) 0.0432(5) Uani 1 1 d . . . . .
H43A H 0.4679 0.6561 0.0799 0.065 Uiso 1 1 calc R U . . .
H43B H 0.4443 0.6998 0.1351 0.065 Uiso 1 1 calc R U . . .
H43C H 0.4165 0.7263 0.0694 0.065 Uiso 1 1 calc R U . . .
C44 C 0.18106(14) 0.75005(10) 0.27380(9) 0.0364(5) Uani 1 1 d . . . . .
H44 H 0.2352 0.7214 0.2924 0.044 Uiso 1 1 calc R U . . .
C45 C 0.2001(2) 0.81994(11) 0.29617(10) 0.0567(7) Uani 1 1 d . . . . .
H45A H 0.2046 0.8203 0.3393 0.085 Uiso 1 1 calc R U . . .
H45B H 0.1458 0.8484 0.2803 0.085 Uiso 1 1 calc R U . . .
H45C H 0.2620 0.8360 0.2832 0.085 Uiso 1 1 calc R U . . .
C46 C 0.08358(16) 0.72451(13) 0.29244(10) 0.0543(6) Uani 1 1 d . . . . .
H46A H 0.0855 0.7261 0.3355 0.081 Uiso 1 1 calc R U . . .
H46B H 0.0734 0.6791 0.2790 0.081 Uiso 1 1 calc R U . . .
H46C H 0.0294 0.7520 0.2748 0.081 Uiso 1 1 calc R U . . .
C56 C 0.42580(13) 0.68798(9) 0.39612(8) 0.0303(4) Uani 1 1 d . . . . .
H56 H 0.3626 0.6740 0.3735 0.036 Uiso 1 1 calc R U . . .
C55 C 0.61717(18) 0.60309(11) 0.20127(10) 0.0473(5) Uani 1 1 d . . . . .
H55A H 0.5813 0.6444 0.2046 0.071 Uiso 1 1 calc R U . . .
H55B H 0.6087 0.5879 0.1603 0.071 Uiso 1 1 calc R U . . .
H55C H 0.6873 0.6101 0.2135 0.071 Uiso 1 1 calc R U . . .
C54 C 0.63272(15) 0.48643(10) 0.23712(10) 0.0397(5) Uani 1 1 d . . . . .
H54A H 0.6105 0.4548 0.2653 0.060 Uiso 1 1 calc R U . . .
H54B H 0.7035 0.4944 0.2463 0.060 Uiso 1 1 calc R U . . .
H54C H 0.6202 0.4687 0.1971 0.060 Uiso 1 1 calc R U . . .
C53 C 0.57653(13) 0.55102(9) 0.24126(8) 0.0303(4) Uani 1 1 d . . . . .
H53 H 0.5060 0.5429 0.2266 0.036 Uiso 1 1 calc R U . . .
C52 C 0.50699(12) 0.64462(8) 0.37721(7) 0.0254(4) Uani 1 1 d . . . . .
C51 C 0.59526(13) 0.63785(9) 0.41410(8) 0.0314(4) Uani 1 1 d . . . . .
H51 H 0.6014 0.6581 0.4518 0.038 Uiso 1 1 calc R U . . .
C50 C 0.67287(14) 0.60256(9) 0.39665(9) 0.0346(4) Uani 1 1 d . . . . .
H50 H 0.7318 0.5985 0.4225 0.042 Uiso 1 1 calc R U . . .
C49 C 0.66622(13) 0.57296(9) 0.34207(9) 0.0318(4) Uani 1 1 d . . . . .
H49 H 0.7208 0.5489 0.3307 0.038 Uiso 1 1 calc R U . . .
C48 C 0.57986(12) 0.57790(8) 0.30297(8) 0.0258(4) Uani 1 1 d . . . . .
C47 C 0.50141(11) 0.61332(8) 0.32225(7) 0.0212(3) Uani 1 1 d . . . . .
C57 C 0.41339(16) 0.68113(12) 0.46191(8) 0.0443(5) Uani 1 1 d . . . . .
H57A H 0.3537 0.7044 0.4707 0.066 Uiso 1 1 calc R U . . .
H57B H 0.4708 0.7001 0.4852 0.066 Uiso 1 1 calc R U . . .
H57C H 0.4077 0.6346 0.4718 0.066 Uiso 1 1 calc R U . . .
C58 C 0.44404(15) 0.75971(10) 0.38043(10) 0.0408(5) Uani 1 1 d . . . . .
H58A H 0.3898 0.7869 0.3917 0.061 Uiso 1 1 calc R U . . .
H58B H 0.4479 0.7635 0.3379 0.061 Uiso 1 1 calc R U . . .
H58C H 0.5061 0.7746 0.4017 0.061 Uiso 1 1 calc R U . . .
C59 C 0.42063(12) 0.44060(8) 0.33185(7) 0.0217(3) Uani 1 1 d . . . . .
C60 C 0.49694(12) 0.44603(8) 0.37758(8) 0.0270(4) Uani 1 1 d . . . . .
H60 H 0.4960 0.4807 0.4053 0.032 Uiso 1 1 calc R U . . .
C61 C 0.57421(13) 0.40111(9) 0.38285(8) 0.0328(4) Uani 1 1 d . . . . .
H61 H 0.6250 0.4052 0.4144 0.039 Uiso 1 1 calc R U . . .
C62 C 0.57761(13) 0.35061(9) 0.34262(9) 0.0334(4) Uani 1 1 d . . . . .
H62 H 0.6309 0.3204 0.3464 0.040 Uiso 1 1 calc R U . . .
C63 C 0.50344(13) 0.34410(9) 0.29693(8) 0.0305(4) Uani 1 1 d . . . . .
H63 H 0.5053 0.3093 0.2693 0.037 Uiso 1 1 calc R U . . .
C64 C 0.42623(12) 0.38884(8) 0.29177(8) 0.0249(4) Uani 1 1 d . . . . .
H64 H 0.3757 0.3843 0.2601 0.030 Uiso 1 1 calc R U . . .
C65 C 0.27466(12) 0.53003(8) 0.39443(7) 0.0213(3) Uani 1 1 d . . . . .
C66 C 0.21805(12) 0.58756(8) 0.39329(7) 0.0239(4) Uani 1 1 d . . . . .
H66 H 0.2015 0.6095 0.3569 0.029 Uiso 1 1 calc R U . . .
C68 C 0.20872(14) 0.58153(9) 0.49758(8) 0.0324(4) Uani 1 1 d . . . . .
H68 H 0.1870 0.5990 0.5326 0.039 Uiso 1 1 calc R U . . .
C69 C 0.26342(14) 0.52438(9) 0.49960(8) 0.0329(4) Uani 1 1 d . . . . .
H69 H 0.2787 0.5025 0.5362 0.039 Uiso 1 1 calc R U . . .
C70 C 0.29629(13) 0.49860(8) 0.44872(7) 0.0262(4) Uani 1 1 d . . . . .
H70 H 0.3338 0.4592 0.4508 0.031 Uiso 1 1 calc R U . . .
C67 C 0.18574(13) 0.61314(9) 0.44442(8) 0.0300(4) Uani 1 1 d . . . . .
H67 H 0.1479 0.6523 0.4428 0.036 Uiso 1 1 calc R U . . .
C90 C 0.3913(3) 0.0516(2) 0.55934(17) 0.0533(9) Uani 0.688(2) 1 d D U P A 1
C91 C 0.4117(3) 0.0946(2) 0.51471(19) 0.0562(10) Uani 0.688(2) 1 d D U P A 1
H91 H 0.4777 0.1072 0.5107 0.067 Uiso 0.688(2) 1 calc R U P A 1
C92 C 0.3350(3) 0.11901(17) 0.47615(15) 0.0490(8) Uani 0.688(2) 1 d D U P A 1
H92 H 0.3490 0.1471 0.4448 0.059 Uiso 0.688(2) 1 calc R U P A 1
C93 C 0.2398(3) 0.10308(17) 0.48287(15) 0.0442(8) Uani 0.688(2) 1 d D U P A 1
H93 H 0.1875 0.1215 0.4574 0.053 Uiso 0.688(2) 1 calc R U P A 1
C94 C 0.2203(4) 0.0606(2) 0.5263(2) 0.0490(9) Uani 0.688(2) 1 d D U P A 1
H94 H 0.1542 0.0484 0.5304 0.059 Uiso 0.688(2) 1 calc R U P A 1
C95 C 0.2956(3) 0.0355(2) 0.56386(17) 0.0459(9) Uani 0.688(2) 1 d D U P A 1
H95 H 0.2807 0.0061 0.5940 0.055 Uiso 0.688(2) 1 calc R U P A 1
C96 C 0.4750(4) 0.0250(3) 0.6010(2) 0.0975(16) Uani 0.688(2) 1 d D U P A 1
H96A H 0.4594 -0.0199 0.6126 0.146 Uiso 0.688(2) 1 calc R U P A 1
H96B H 0.4842 0.0528 0.6362 0.146 Uiso 0.688(2) 1 calc R U P A 1
H96C H 0.5356 0.0247 0.5814 0.146 Uiso 0.688(2) 1 calc R U P A 1
C90' C 0.4285(11) 0.0689(7) 0.5522(6) 0.060(2) Uani 0.152(2) 1 d D U P B 2
C91' C 0.3805(12) 0.1077(8) 0.5095(7) 0.056(2) Uani 0.152(2) 1 d D U P B 2
H91' H 0.4153 0.1371 0.4869 0.068 Uiso 0.152(2) 1 calc R U P B 2
C92' C 0.2814(12) 0.1021(8) 0.5010(7) 0.054(2) Uani 0.152(2) 1 d D U P B 2
H92' H 0.2461 0.1284 0.4716 0.064 Uiso 0.152(2) 1 calc R U P B 2
C93' C 0.2301(15) 0.0603(10) 0.5331(9) 0.051(2) Uani 0.152(2) 1 d D U P B 2
H93' H 0.1604 0.0577 0.5262 0.061 Uiso 0.152(2) 1 calc R U P B 2
C94' C 0.2801(12) 0.0223(9) 0.5749(8) 0.050(2) Uani 0.152(2) 1 d D U P B 2
H94' H 0.2451 -0.0075 0.5970 0.061 Uiso 0.152(2) 1 calc R U P B 2
C95' C 0.3793(11) 0.0264(7) 0.5853(7) 0.057(2) Uani 0.152(2) 1 d D U P B 2
H95' H 0.4142 0.0003 0.6150 0.069 Uiso 0.152(2) 1 calc R U P B 2
C96' C 0.5406(11) 0.0737(10) 0.5632(9) 0.084(4) Uani 0.152(2) 1 d D U P B 2
H96D H 0.5645 0.0434 0.5948 0.126 Uiso 0.152(2) 1 calc R U P B 2
H96E H 0.5594 0.1187 0.5747 0.126 Uiso 0.152(2) 1 calc R U P B 2
H96F H 0.5698 0.0621 0.5271 0.126 Uiso 0.152(2) 1 calc R U P B 2
C90C C 0.4873(16) 0.0273(10) 0.5378(10) 0.068(2) Uani 0.0800(10) 1 d D U P C -3
C91C C 0.5714(17) -0.0080(12) 0.5526(11) 0.079(4) Uani 0.0800(10) 1 d D U P C
-3
H91C H 0.6075 -0.0021 0.5901 0.095 Uiso 0.0800(10) 1 calc R U P C -3
C92C C 0.6036(19) -0.0519(12) 0.5133(13) 0.082(5) Uani 0.0800(10) 1 d D U P C
-3
H92C H 0.6618 -0.0769 0.5229 0.098 Uiso 0.0800(10) 1 calc R U P C -3
C93C C 0.549(2) -0.0587(13) 0.4599(12) 0.080(5) Uani 0.0800(10) 1 d D U P C -3
H93C H 0.5710 -0.0889 0.4322 0.096 Uiso 0.0800(10) 1 calc R U P C -3
C94C C 0.465(2) -0.0236(14) 0.4448(11) 0.078(4) Uani 0.0800(10) 1 d D U P C -3
H94C H 0.4285 -0.0293 0.4074 0.094 Uiso 0.0800(10) 1 calc R U P C -3
C95C C 0.4344(17) 0.0198(12) 0.4845(10) 0.067(3) Uani 0.0800(10) 1 d D U P C -3
H95C H 0.3762 0.0448 0.4750 0.081 Uiso 0.0800(10) 1 calc R U P C -3
C96C C 0.450(2) 0.0760(13) 0.5804(13) 0.074(4) Uani 0.0800(10) 1 d D U P C -3
H96G H 0.3900 0.0970 0.5621 0.111 Uiso 0.0800(10) 1 calc R U P C -3
H96H H 0.5006 0.1095 0.5905 0.111 Uiso 0.0800(10) 1 calc R U P C -3
H96I H 0.4357 0.0531 0.6163 0.111 Uiso 0.0800(10) 1 calc R U P C -3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C9 1.8733(16) . ?
Si1 C59 1.8760(17) . ?
Si1 C65 1.8769(17) . ?
Si1 C4 1.8791(16) . ?
N1 C2 1.367(2) . ?
N1 C5 1.385(2) . ?
N1 C11 1.443(2) . ?
C2 N3 1.3669(19) . ?
N3 C4 1.4166(19) . ?
N3 C23 1.4490(19) . ?
C4 C5 1.358(2) . ?
N6 C7 1.373(2) . ?
N6 C10 1.383(2) . ?
N6 C35 1.4461(19) . ?
C7 N8 1.367(2) . ?
N8 C9 1.421(2) . ?
N8 C47 1.453(2) . ?
C9 C10 1.355(2) . ?
C11 C12 1.394(2) . ?
C11 C16 1.401(3) . ?
C12 C13 1.408(3) . ?
C12 C17 1.509(3) . ?
C13 C14 1.379(3) . ?
C14 C15 1.373(3) . ?
C15 C16 1.396(3) . ?
C16 C20 1.520(3) . ?
C17 C19 1.517(3) . ?
C17 C18 1.524(3) . ?
C20 C22 1.523(3) . ?
C20 C21 1.534(3) . ?
C23 C24 1.401(2) . ?
C23 C28 1.405(2) . ?
C24 C25 1.397(2) . ?
C24 C29 1.518(2) . ?
C25 C26 1.378(2) . ?
C26 C27 1.388(2) . ?
C27 C28 1.394(2) . ?
C28 C32 1.525(2) . ?
C29 C31 1.532(3) . ?
C29 C30 1.535(2) . ?
C32 C34 1.525(2) . ?
C32 C33 1.534(2) . ?
C35 C40 1.394(2) . ?
C35 C36 1.399(2) . ?
C36 C37 1.396(2) . ?
C36 C41 1.515(3) . ?
C37 C38 1.385(3) . ?
C38 C39 1.378(3) . ?
C39 C40 1.397(2) . ?
C40 C44 1.522(3) . ?
C41 C42 1.529(3) . ?
C41 C43 1.532(3) . ?
C44 C45 1.526(3) . ?
C44 C46 1.529(3) . ?
C56 C52 1.514(3) . ?
C56 C58 1.531(3) . ?
C56 C57 1.534(3) . ?
C55 C53 1.539(3) . ?
C54 C53 1.531(3) . ?
C53 C48 1.507(3) . ?
C52 C47 1.402(2) . ?
C52 C51 1.403(2) . ?
C51 C50 1.372(3) . ?
C50 C49 1.378(3) . ?
C49 C48 1.407(2) . ?
C48 C47 1.399(2) . ?
C59 C60 1.401(2) . ?
C59 C64 1.403(2) . ?
C60 C61 1.392(2) . ?
C61 C62 1.382(3) . ?
C62 C63 1.383(3) . ?
C63 C64 1.389(2) . ?
C65 C70 1.399(2) . ?
C65 C66 1.402(2) . ?
C66 C67 1.390(2) . ?
C68 C67 1.380(3) . ?
C68 C69 1.381(3) . ?
C69 C70 1.390(2) . ?
C90 C95 1.360(5) . ?
C90 C91 1.393(5) . ?
C90 C96 1.510(5) . ?
C91 C92 1.388(5) . ?
C92 C93 1.362(5) . ?
C93 C94 1.362(5) . ?
C94 C95 1.368(5) . ?
C90' C91' 1.367(13) . ?
C90' C95' 1.370(12) . ?
C90' C96' 1.528(15) . ?
C91' C92' 1.352(13) . ?
C92' C93' 1.362(13) . ?
C93' C94' 1.356(13) . ?
C94' C95' 1.353(13) . ?
C90C C95C 1.356(13) . ?
C90C C91C 1.368(13) . ?
C90C C96C 1.513(17) . ?
C91C C92C 1.370(14) . ?
C92C C93C 1.365(14) . ?
C93C C94C 1.371(14) . ?
C94C C95C 1.362(14) . ?

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
C9 Si1 C59 114.22(7) . . ?
C9 Si1 C65 106.21(7) . . ?
C59 Si1 C65 114.01(7) . . ?
C9 Si1 C4 104.24(7) . . ?
C59 Si1 C4 107.08(7) . . ?
C65 Si1 C4 110.68(7) . . ?
C2 N1 C5 112.75(13) . . ?
C2 N1 C11 122.52(13) . . ?
C5 N1 C11 124.72(13) . . ?
N1 C2 N3 101.65(13) . . ?
C2 N3 C4 114.01(13) . . ?
C2 N3 C23 119.83(13) . . ?
C4 N3 C23 126.15(12) . . ?
C5 C4 N3 103.50(13) . . ?
C5 C4 Si1 127.08(12) . . ?
N3 C4 Si1 128.82(11) . . ?
C4 C5 N1 108.07(14) . . ?
C7 N6 C10 112.59(13) . . ?
C7 N6 C35 125.34(13) . . ?
C10 N6 C35 121.43(13) . . ?
N8 C7 N6 101.53(13) . . ?
C7 N8 C9 114.10(13) . . ?
C7 N8 C47 120.98(13) . . ?
C9 N8 C47 124.91(12) . . ?
C10 C9 N8 103.33(13) . . ?
C10 C9 Si1 125.85(12) . . ?
N8 C9 Si1 130.06(11) . . ?
C9 C10 N6 108.45(14) . . ?
C12 C11 C16 123.60(16) . . ?
C12 C11 N1 118.18(15) . . ?
C16 C11 N1 118.20(15) . . ?
C11 C12 C13 116.36(19) . . ?
C11 C12 C17 121.67(16) . . ?
C13 C12 C17 121.95(18) . . ?
C14 C13 C12 121.0(2) . . ?
C15 C14 C13 121.02(19) . . ?
C14 C15 C16 120.7(2) . . ?
C15 C16 C11 117.27(19) . . ?
C15 C16 C20 120.20(18) . . ?
C11 C16 C20 122.53(16) . . ?
C12 C17 C19 111.58(17) . . ?
C12 C17 C18 112.9(2) . . ?
C19 C17 C18 110.06(18) . . ?
C16 C20 C22 111.01(17) . . ?
C16 C20 C21 112.3(2) . . ?
C22 C20 C21 111.12(18) . . ?
C24 C23 C28 123.03(14) . . ?
C24 C23 N3 118.45(14) . . ?
C28 C23 N3 118.44(14) . . ?
C25 C24 C23 117.16(15) . . ?
C25 C24 C29 120.28(15) . . ?
C23 C24 C29 122.42(14) . . ?
C26 C25 C24 121.18(15) . . ?
C25 C26 C27 120.41(15) . . ?
C26 C27 C28 121.13(15) . . ?
C27 C28 C23 117.07(14) . . ?
C27 C28 C32 121.70(14) . . ?
C23 C28 C32 121.21(14) . . ?
C24 C29 C31 109.24(14) . . ?
C24 C29 C30 112.89(15) . . ?
C31 C29 C30 111.45(15) . . ?
C28 C32 C34 113.11(14) . . ?
C28 C32 C33 111.48(13) . . ?
C34 C32 C33 108.30(14) . . ?
C40 C35 C36 123.38(15) . . ?
C40 C35 N6 117.42(15) . . ?
C36 C35 N6 119.13(15) . . ?
C37 C36 C35 116.73(17) . . ?
C37 C36 C41 122.16(16) . . ?
C35 C36 C41 121.10(15) . . ?
C38 C37 C36 121.06(18) . . ?
C39 C38 C37 120.79(17) . . ?
C38 C39 C40 120.46(18) . . ?
C35 C40 C39 117.54(17) . . ?
C35 C40 C44 122.40(15) . . ?
C39 C40 C44 120.06(17) . . ?
C36 C41 C42 113.31(16) . . ?
C36 C41 C43 110.33(15) . . ?
C42 C41 C43 110.12(17) . . ?
C40 C44 C45 111.36(17) . . ?
C40 C44 C46 110.90(17) . . ?
C45 C44 C46 110.35(19) . . ?
C52 C56 C58 110.42(15) . . ?
C52 C56 C57 112.53(16) . . ?
C58 C56 C57 110.64(16) . . ?
C48 C53 C54 113.76(16) . . ?
C48 C53 C55 108.97(16) . . ?
C54 C53 C55 110.04(16) . . ?
C47 C52 C51 117.14(16) . . ?
C47 C52 C56 123.10(15) . . ?
C51 C52 C56 119.64(16) . . ?
C50 C51 C52 121.19(18) . . ?
C51 C50 C49 120.67(17) . . ?
C50 C49 C48 120.98(17) . . ?
C47 C48 C49 117.13(16) . . ?
C47 C48 C53 122.04(15) . . ?
C49 C48 C53 120.62(16) . . ?
C48 C47 C52 122.87(15) . . ?
C48 C47 N8 118.18(15) . . ?
C52 C47 N8 118.92(14) . . ?
C60 C59 C64 117.29(15) . . ?
C60 C59 Si1 122.89(13) . . ?
C64 C59 Si1 119.81(12) . . ?
C61 C60 C59 120.74(17) . . ?
C62 C61 C60 120.58(17) . . ?
C61 C62 C63 120.00(17) . . ?
C62 C63 C64 119.41(17) . . ?
C63 C64 C59 121.99(16) . . ?
C70 C65 C66 117.70(15) . . ?
C70 C65 Si1 124.07(13) . . ?
C66 C65 Si1 118.20(12) . . ?
C67 C66 C65 121.29(16) . . ?
C67 C68 C69 119.73(17) . . ?
C68 C69 C70 120.69(17) . . ?
C69 C70 C65 120.63(17) . . ?
C68 C67 C66 119.95(17) . . ?
C95 C90 C91 118.2(3) . . ?
C95 C90 C96 122.4(4) . . ?
C91 C90 C96 119.4(4) . . ?
C92 C91 C90 119.6(4) . . ?
C93 C92 C91 120.6(3) . . ?
C94 C93 C92 119.6(4) . . ?
C93 C94 C95 120.1(4) . . ?
C90 C95 C94 121.9(4) . . ?
C91' C90' C95' 122.2(13) . . ?
C91' C90' C96' 118.6(13) . . ?
C95' C90' C96' 119.2(13) . . ?
C92' C91' C90' 116.9(13) . . ?
C91' C92' C93' 122.5(14) . . ?
C94' C93' C92' 119.0(15) . . ?
C95' C94' C93' 120.7(14) . . ?
C94' C95' C90' 118.7(13) . . ?
C95C C90C C91C 121.2(15) . . ?
C95C C90C C96C 117.8(17) . . ?
C91C C90C C96C 121.0(17) . . ?
C90C C91C C92C 120.0(16) . . ?
C93C C92C C91C 118.0(17) . . ?
C92C C93C C94C 122.3(17) . . ?
C95C C94C C93C 118.7(17) . . ?
C90C C95C C94C 119.9(16) . . ?

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 N3 0.68(16) . . . . ?
C11 N1 C2 N3 -178.64(13) . . . . ?
N1 C2 N3 C4 -0.31(16) . . . . ?
N1 C2 N3 C23 179.24(12) . . . . ?
C2 N3 C4 C5 -0.16(17) . . . . ?
C23 N3 C4 C5 -179.67(14) . . . . ?
C2 N3 C4 Si1 -171.69(12) . . . . ?
C23 N3 C4 Si1 8.8(2) . . . . ?
C9 Si1 C4 C5 37.78(16) . . . . ?
C59 Si1 C4 C5 -83.60(15) . . . . ?
C65 Si1 C4 C5 151.58(14) . . . . ?
C9 Si1 C4 N3 -152.57(13) . . . . ?
C59 Si1 C4 N3 86.06(14) . . . . ?
C65 Si1 C4 N3 -38.76(15) . . . . ?
N3 C4 C5 N1 0.56(16) . . . . ?
Si1 C4 C5 N1 172.29(11) . . . . ?
C2 N1 C5 C4 -0.83(18) . . . . ?
C11 N1 C5 C4 178.48(14) . . . . ?
C10 N6 C7 N8 0.60(17) . . . . ?
C35 N6 C7 N8 171.45(14) . . . . ?
N6 C7 N8 C9 -0.20(17) . . . . ?
N6 C7 N8 C47 -179.35(13) . . . . ?
C7 N8 C9 C10 -0.26(18) . . . . ?
C47 N8 C9 C10 178.85(14) . . . . ?
C7 N8 C9 Si1 -170.55(12) . . . . ?
C47 N8 C9 Si1 8.6(2) . . . . ?
C59 Si1 C9 C10 138.79(14) . . . . ?
C65 Si1 C9 C10 -94.67(15) . . . . ?
C4 Si1 C9 C10 22.28(16) . . . . ?
C59 Si1 C9 N8 -52.90(16) . . . . ?
C65 Si1 C9 N8 73.65(15) . . . . ?
C4 Si1 C9 N8 -169.41(14) . . . . ?
N8 C9 C10 N6 0.62(17) . . . . ?
Si1 C9 C10 N6 171.45(11) . . . . ?
C7 N6 C10 C9 -0.81(19) . . . . ?
C35 N6 C10 C9 -172.07(14) . . . . ?
C2 N1 C11 C12 -82.2(2) . . . . ?
C5 N1 C11 C12 98.52(19) . . . . ?
C2 N1 C11 C16 96.76(19) . . . . ?
C5 N1 C11 C16 -82.5(2) . . . . ?
C16 C11 C12 C13 0.0(3) . . . . ?
N1 C11 C12 C13 178.91(16) . . . . ?
C16 C11 C12 C17 178.25(18) . . . . ?
N1 C11 C12 C17 -2.8(3) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C17 C12 C13 C14 -178.2(2) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C14 C15 C16 C11 0.1(3) . . . . ?
C14 C15 C16 C20 179.3(2) . . . . ?
C12 C11 C16 C15 -0.1(3) . . . . ?
N1 C11 C16 C15 -179.02(17) . . . . ?
C12 C11 C16 C20 -179.18(18) . . . . ?
N1 C11 C16 C20 1.9(3) . . . . ?
C11 C12 C17 C19 -95.2(2) . . . . ?
C13 C12 C17 C19 83.0(2) . . . . ?
C11 C12 C17 C18 140.2(2) . . . . ?
C13 C12 C17 C18 -41.6(3) . . . . ?
C15 C16 C20 C22 -73.0(2) . . . . ?
C11 C16 C20 C22 106.1(2) . . . . ?
C15 C16 C20 C21 52.1(3) . . . . ?
C11 C16 C20 C21 -128.8(2) . . . . ?
C2 N3 C23 C24 89.02(18) . . . . ?
C4 N3 C23 C24 -91.49(18) . . . . ?
C2 N3 C23 C28 -87.97(18) . . . . ?
C4 N3 C23 C28 91.52(18) . . . . ?
C28 C23 C24 C25 -1.8(2) . . . . ?
N3 C23 C24 C25 -178.59(14) . . . . ?
C28 C23 C24 C29 173.85(15) . . . . ?
N3 C23 C24 C29 -3.0(2) . . . . ?
C23 C24 C25 C26 0.4(2) . . . . ?
C29 C24 C25 C26 -175.29(15) . . . . ?
C24 C25 C26 C27 0.5(3) . . . . ?
C25 C26 C27 C28 -0.1(2) . . . . ?
C26 C27 C28 C23 -1.2(2) . . . . ?
C26 C27 C28 C32 177.27(15) . . . . ?
C24 C23 C28 C27 2.1(2) . . . . ?
N3 C23 C28 C27 178.96(13) . . . . ?
C24 C23 C28 C32 -176.32(14) . . . . ?
N3 C23 C28 C32 0.5(2) . . . . ?
C25 C24 C29 C31 78.4(2) . . . . ?
C23 C24 C29 C31 -97.11(19) . . . . ?
C25 C24 C29 C30 -46.2(2) . . . . ?
C23 C24 C29 C30 138.30(16) . . . . ?
C27 C28 C32 C34 24.1(2) . . . . ?
C23 C28 C32 C34 -157.50(14) . . . . ?
C27 C28 C32 C33 -98.20(17) . . . . ?
C23 C28 C32 C33 80.18(18) . . . . ?
C7 N6 C35 C40 -87.0(2) . . . . ?
C10 N6 C35 C40 83.06(19) . . . . ?
C7 N6 C35 C36 96.12(19) . . . . ?
C10 N6 C35 C36 -93.79(19) . . . . ?
C40 C35 C36 C37 -0.6(2) . . . . ?
N6 C35 C36 C37 176.09(15) . . . . ?
C40 C35 C36 C41 178.05(16) . . . . ?
N6 C35 C36 C41 -5.3(2) . . . . ?
C35 C36 C37 C38 -1.5(3) . . . . ?
C41 C36 C37 C38 179.92(17) . . . . ?
C36 C37 C38 C39 1.9(3) . . . . ?
C37 C38 C39 C40 -0.3(3) . . . . ?
C36 C35 C40 C39 2.1(3) . . . . ?
N6 C35 C40 C39 -174.62(15) . . . . ?
C36 C35 C40 C44 -178.56(17) . . . . ?
N6 C35 C40 C44 4.7(2) . . . . ?
C38 C39 C40 C35 -1.6(3) . . . . ?
C38 C39 C40 C44 179.03(18) . . . . ?
C37 C36 C41 C42 -28.6(3) . . . . ?
C35 C36 C41 C42 152.84(18) . . . . ?
C37 C36 C41 C43 95.4(2) . . . . ?
C35 C36 C41 C43 -83.2(2) . . . . ?
C35 C40 C44 C45 123.83(19) . . . . ?
C39 C40 C44 C45 -56.8(2) . . . . ?
C35 C40 C44 C46 -112.9(2) . . . . ?
C39 C40 C44 C46 66.5(2) . . . . ?
C58 C56 C52 C47 -92.18(19) . . . . ?
C57 C56 C52 C47 143.65(16) . . . . ?
C58 C56 C52 C51 83.7(2) . . . . ?
C57 C56 C52 C51 -40.4(2) . . . . ?
C47 C52 C51 C50 0.6(2) . . . . ?
C56 C52 C51 C50 -175.55(16) . . . . ?
C52 C51 C50 C49 0.3(3) . . . . ?
C51 C50 C49 C48 -0.2(3) . . . . ?
C50 C49 C48 C47 -0.7(2) . . . . ?
C50 C49 C48 C53 174.07(16) . . . . ?
C54 C53 C48 C47 -147.37(16) . . . . ?
C55 C53 C48 C47 89.5(2) . . . . ?
C54 C53 C48 C49 38.1(2) . . . . ?
C55 C53 C48 C49 -85.1(2) . . . . ?
C49 C48 C47 C52 1.7(2) . . . . ?
C53 C48 C47 C52 -173.03(15) . . . . ?
C49 C48 C47 N8 179.70(14) . . . . ?
C53 C48 C47 N8 5.0(2) . . . . ?
C51 C52 C47 C48 -1.6(2) . . . . ?
C56 C52 C47 C48 174.38(16) . . . . ?
C51 C52 C47 N8 -179.63(14) . . . . ?
C56 C52 C47 N8 -3.6(2) . . . . ?
C7 N8 C47 C48 -95.04(18) . . . . ?
C9 N8 C47 C48 85.90(19) . . . . ?
C7 N8 C47 C52 83.05(19) . . . . ?
C9 N8 C47 C52 -96.00(18) . . . . ?
C9 Si1 C59 C60 89.03(15) . . . . ?
C65 Si1 C59 C60 -33.35(16) . . . . ?
C4 Si1 C59 C60 -156.11(14) . . . . ?
C9 Si1 C59 C64 -91.36(14) . . . . ?
C65 Si1 C59 C64 146.26(13) . . . . ?
C4 Si1 C59 C64 23.50(15) . . . . ?
C64 C59 C60 C61 -0.7(2) . . . . ?
Si1 C59 C60 C61 178.97(13) . . . . ?
C59 C60 C61 C62 0.7(3) . . . . ?
C60 C61 C62 C63 -0.5(3) . . . . ?
C61 C62 C63 C64 0.4(3) . . . . ?
C62 C63 C64 C59 -0.4(3) . . . . ?
C60 C59 C64 C63 0.5(2) . . . . ?
Si1 C59 C64 C63 -179.13(13) . . . . ?
C9 Si1 C65 C70 -148.24(14) . . . . ?
C59 Si1 C65 C70 -21.58(16) . . . . ?
C4 Si1 C65 C70 99.20(15) . . . . ?
C9 Si1 C65 C66 33.72(14) . . . . ?
C59 Si1 C65 C66 160.39(12) . . . . ?
C4 Si1 C65 C66 -78.83(14) . . . . ?
C70 C65 C66 C67 1.0(2) . . . . ?
Si1 C65 C66 C67 179.15(13) . . . . ?
C67 C68 C69 C70 0.5(3) . . . . ?
C68 C69 C70 C65 0.0(3) . . . . ?
C66 C65 C70 C69 -0.8(2) . . . . ?
Si1 C65 C70 C69 -178.80(13) . . . . ?
C69 C68 C67 C66 -0.3(3) . . . . ?
C65 C66 C67 C68 -0.5(3) . . . . ?
C95 C90 C91 C92 -0.7(6) . . . . ?
C96 C90 C91 C92 179.8(4) . . . . ?
C90 C91 C92 C93 2.3(6) . . . . ?
C91 C92 C93 C94 -2.8(6) . . . . ?
C92 C93 C94 C95 1.8(6) . . . . ?
C91 C90 C95 C94 -0.3(6) . . . . ?
C96 C90 C95 C94 179.2(4) . . . . ?
C93 C94 C95 C90 -0.2(6) . . . . ?
C95' C90' C91' C92' -0.3(3) . . . . ?
C96' C90' C91' C92' -180.0(3) . . . . ?
C90' C91' C92' C93' 0.1(3) . . . . ?
C91' C92' C93' C94' -0.4(7) . . . . ?
C92' C93' C94' C95' 0.9(9) . . . . ?
C93' C94' C95' C90' -1.1(9) . . . . ?
C91' C90' C95' C94' 0.7(7) . . . . ?
C96' C90' C95' C94' -179.6(5) . . . . ?
C95C C90C C91C C92C 0.0(3) . . . . ?
C96C C90C C91C C92C 179.9(3) . . . . ?
C90C C91C C92C C93C 0.1(3) . . . . ?
C91C C92C C93C C94C -0.2(7) . . . . ?
C92C C93C C94C C95C 0.2(9) . . . . ?
C91C C90C C95C C94C 0.1(7) . . . . ?
C96C C90C C95C C94C -179.9(5) . . . . ?
C93C C94C C95C C90C -0.2(9) . . . . ?

_refine_diff_density_max         0.343
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.041

_shelxl_version_number           2013-4



_database_code_depnum_ccdc_archive 'CCDC 982101'
#######################################################################
#
#                 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_p21c_a

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H45 Cl2 Cu N2 Si, c7 H8'
_chemical_formula_sum            'C46 H53 Cl2 Cu N2 Si'
_chemical_formula_weight         796.43

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   11.380(2)
_cell_length_b                   15.471(2)
_cell_length_c                   24.676(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.03(2)
_cell_angle_gamma                90
_cell_volume                     4301.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9857
_cell_measurement_theta_min      2.236
_cell_measurement_theta_max      26.144

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.692
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6856
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS-2012/1

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode'
_diffrn_measurement_device_type  'bruker smart apexII ultra'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97304
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.558
_diffrn_reflns_theta_max         26.378
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8799
_reflns_number_gt                7517
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_reduction        'SAINT V7.68A'
_computing_structure_solution    'SHELXS-13 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+2.5658P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8799
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0740
_refine_ls_wR_factor_gt          0.0697
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.63729(2) 0.92858(2) 0.64294(2) 0.01729(6) Uani 1 1 d . . . . .
Si1 Si 1.00997(4) 0.68437(3) 0.60838(2) 0.01797(10) Uani 1 1 d . . . . .
Cl1 Cl 0.93382(4) 0.57623(3) 0.63685(2) 0.02994(10) Uani 1 1 d . . . . .
N1 N 0.80955(11) 0.89434(8) 0.56626(5) 0.0156(3) Uani 1 1 d . . . . .
Cl2 Cl 0.51937(3) 0.99239(3) 0.68821(2) 0.02388(9) Uani 1 1 d . . . . .
C2 C 0.75363(13) 0.87143(10) 0.60938(6) 0.0159(3) Uani 1 1 d . . . . .
N3 N 0.80935(11) 0.79750(8) 0.62804(5) 0.0150(3) Uani 1 1 d . . . . .
C5 C 0.89717(13) 0.83610(10) 0.55867(6) 0.0172(3) Uani 1 1 d . . . . .
H5 H 0.9475 0.8391 0.5311 0.021 Uiso 1 1 calc R U . . .
C4 C 0.89925(13) 0.77346(10) 0.59744(6) 0.0166(3) Uani 1 1 d . . . . .
C6 C 0.78314(13) 0.97037(10) 0.53269(6) 0.0162(3) Uani 1 1 d . . . . .
C7 C 0.83201(14) 1.04902(10) 0.55228(7) 0.0193(3) Uani 1 1 d . . . . .
C8 C 0.80938(14) 1.12084(11) 0.51810(7) 0.0221(3) Uani 1 1 d . . . . .
H8 H 0.8403 1.1757 0.5300 0.026 Uiso 1 1 calc R U . . .
C10 C 0.69451(15) 1.03384(11) 0.44888(7) 0.0224(3) Uani 1 1 d . . . . .
H10 H 0.6487 1.0296 0.4137 0.027 Uiso 1 1 calc R U . . .
C9 C 0.74223(15) 1.11281(11) 0.46696(7) 0.0229(4) Uani 1 1 d . . . . .
H9 H 0.7288 1.1621 0.4440 0.028 Uiso 1 1 calc R U . . .
C13 C 1.02896(17) 1.09234(14) 0.60450(8) 0.0367(5) Uani 1 1 d . . . . .
H13A H 1.0757 1.0931 0.6410 0.055 Uiso 1 1 calc R U . . .
H13B H 1.0231 1.1511 0.5896 0.055 Uiso 1 1 calc R U . . .
H13C H 1.0678 1.0549 0.5803 0.055 Uiso 1 1 calc R U . . .
C11 C 0.71309(14) 0.96036(10) 0.48179(6) 0.0189(3) Uani 1 1 d . . . . .
C12 C 0.90474(15) 1.05794(11) 0.60850(7) 0.0232(4) Uani 1 1 d . . . . .
H12 H 0.9135 0.9990 0.6252 0.028 Uiso 1 1 calc R U . . .
C14 C 0.84053(18) 1.11471(13) 0.64566(8) 0.0354(4) Uani 1 1 d . . . . .
H14A H 0.8855 1.1155 0.6825 0.053 Uiso 1 1 calc R U . . .
H14B H 0.7610 1.0914 0.6472 0.053 Uiso 1 1 calc R U . . .
H14C H 0.8339 1.1737 0.6311 0.053 Uiso 1 1 calc R U . . .
C15 C 0.65247(15) 0.87519(11) 0.46425(7) 0.0217(3) Uani 1 1 d . . . . .
H15 H 0.6892 0.8290 0.4895 0.026 Uiso 1 1 calc R U . . .
C16 C 0.52163(18) 0.88115(14) 0.47069(10) 0.0433(5) Uani 1 1 d . . . . .
H16A H 0.4834 0.8252 0.4619 0.065 Uiso 1 1 calc R U . . .
H16B H 0.4833 0.9254 0.4458 0.065 Uiso 1 1 calc R U . . .
H16C H 0.5139 0.8967 0.5085 0.065 Uiso 1 1 calc R U . . .
C17 C 0.66738(18) 0.84931(13) 0.40602(8) 0.0337(4) Uani 1 1 d . . . . .
H17A H 0.6288 0.7934 0.3973 0.051 Uiso 1 1 calc R U . . .
H17B H 0.7521 0.8447 0.4029 0.051 Uiso 1 1 calc R U . . .
H17C H 0.6309 0.8932 0.3804 0.051 Uiso 1 1 calc R U . . .
C30 C 1.14112(14) 0.71317(11) 0.65828(6) 0.0195(3) Uani 1 1 d . . . . .
C29 C 0.87454(17) 0.91928(12) 0.75845(8) 0.0337(4) Uani 1 1 d . . . . .
H29A H 0.8082 0.9396 0.7319 0.050 Uiso 1 1 calc R U . . .
H29B H 0.9369 0.9634 0.7632 0.050 Uiso 1 1 calc R U . . .
H29C H 0.8466 0.9083 0.7936 0.050 Uiso 1 1 calc R U . . .
C28 C 1.03051(16) 0.80485(13) 0.77794(7) 0.0314(4) Uani 1 1 d . . . . .
H28A H 1.0611 0.7508 0.7646 0.047 Uiso 1 1 calc R U . . .
H28B H 1.0054 0.7950 0.8139 0.047 Uiso 1 1 calc R U . . .
H28C H 1.0929 0.8489 0.7812 0.047 Uiso 1 1 calc R U . . .
C27 C 0.92428(15) 0.83574(11) 0.73759(7) 0.0229(4) Uani 1 1 d . . . . .
H27 H 0.9537 0.8492 0.7022 0.027 Uiso 1 1 calc R U . . .
C26 C 0.60695(18) 0.57752(12) 0.58877(8) 0.0317(4) Uani 1 1 d . . . . .
H26A H 0.6857 0.5506 0.5937 0.048 Uiso 1 1 calc R U . . .
H26B H 0.5704 0.5710 0.5506 0.048 Uiso 1 1 calc R U . . .
H26C H 0.5570 0.5494 0.6129 0.048 Uiso 1 1 calc R U . . .
C25 C 0.49680(17) 0.71686(13) 0.59483(8) 0.0341(4) Uani 1 1 d . . . . .
H25A H 0.5058 0.7787 0.6028 0.051 Uiso 1 1 calc R U . . .
H25B H 0.4468 0.6906 0.6196 0.051 Uiso 1 1 calc R U . . .
H25C H 0.4596 0.7089 0.5569 0.051 Uiso 1 1 calc R U . . .
C24 C 0.61910(15) 0.67360(11) 0.60296(7) 0.0227(3) Uani 1 1 d . . . . .
H24 H 0.6682 0.7011 0.5771 0.027 Uiso 1 1 calc R U . . .
C23 C 0.82801(15) 0.76737(11) 0.72609(7) 0.0217(3) Uani 1 1 d . . . . .
C22 C 0.78682(17) 0.72178(12) 0.76845(7) 0.0304(4) Uani 1 1 d . . . . .
H22 H 0.8212 0.7324 0.8052 0.036 Uiso 1 1 calc R U . . .
C21 C 0.69677(18) 0.66143(13) 0.75796(7) 0.0344(4) Uani 1 1 d . . . . .
H21 H 0.6707 0.6309 0.7875 0.041 Uiso 1 1 calc R U . . .
C20 C 0.64433(16) 0.64515(12) 0.70501(7) 0.0281(4) Uani 1 1 d . . . . .
H20 H 0.5828 0.6034 0.6985 0.034 Uiso 1 1 calc R U . . .
C19 C 0.68063(15) 0.68920(10) 0.66103(7) 0.0208(3) Uani 1 1 d . . . . .
C18 C 0.77242(14) 0.74947(10) 0.67317(6) 0.0177(3) Uani 1 1 d . . . . .
C31 C 1.18748(15) 0.79701(11) 0.65889(7) 0.0228(3) Uani 1 1 d . . . . .
H31 H 1.1454 0.8406 0.6370 0.027 Uiso 1 1 calc R U . . .
C32 C 1.29404(16) 0.81757(12) 0.69097(7) 0.0287(4) Uani 1 1 d . . . . .
H32 H 1.3246 0.8747 0.6909 0.034 Uiso 1 1 calc R U . . .
C33 C 1.35543(16) 0.75448(13) 0.72306(7) 0.0303(4) Uani 1 1 d . . . . .
H33 H 1.4291 0.7681 0.7444 0.036 Uiso 1 1 calc R U . . .
C34 C 1.31007(16) 0.67159(13) 0.72416(7) 0.0297(4) Uani 1 1 d . . . . .
H34 H 1.3516 0.6288 0.7469 0.036 Uiso 1 1 calc R U . . .
C35 C 1.20400(15) 0.65121(11) 0.69203(7) 0.0238(4) Uani 1 1 d . . . . .
H35 H 1.1734 0.5942 0.6929 0.029 Uiso 1 1 calc R U . . .
C36 C 1.05395(15) 0.66048(10) 0.54002(7) 0.0222(3) Uani 1 1 d . . . . .
C37 C 1.17300(15) 0.64663(11) 0.53445(7) 0.0236(4) Uani 1 1 d . . . . .
H37 H 1.2321 0.6517 0.5655 0.028 Uiso 1 1 calc R U . . .
C38 C 1.20606(17) 0.62548(12) 0.48387(8) 0.0298(4) Uani 1 1 d . . . . .
H38 H 1.2872 0.6155 0.4807 0.036 Uiso 1 1 calc R U . . .
C39 C 1.12134(18) 0.61899(13) 0.43836(8) 0.0352(4) Uani 1 1 d . . . . .
H39 H 1.1442 0.6047 0.4039 0.042 Uiso 1 1 calc R U . . .
C40 C 1.00331(18) 0.63313(14) 0.44274(8) 0.0391(5) Uani 1 1 d . . . . .
H40 H 0.9451 0.6290 0.4112 0.047 Uiso 1 1 calc R U . . .
C41 C 0.96970(17) 0.65336(13) 0.49311(8) 0.0323(4) Uani 1 1 d . . . . .
H41 H 0.8882 0.6625 0.4959 0.039 Uiso 1 1 calc R U . . .
C42 C 0.51549(16) 0.35894(11) 0.62301(7) 0.0266(4) Uani 1 1 d . . . . .
C43 C 0.44891(17) 0.37047(12) 0.57163(7) 0.0293(4) Uani 1 1 d . . . . .
H43 H 0.4733 0.3432 0.5405 0.035 Uiso 1 1 calc R U . . .
C44 C 0.34782(17) 0.42112(12) 0.56542(8) 0.0335(4) Uani 1 1 d . . . . .
H44 H 0.3036 0.4285 0.5301 0.040 Uiso 1 1 calc R U . . .
C45 C 0.31062(18) 0.46118(13) 0.61016(9) 0.0359(4) Uani 1 1 d . . . . .
H45 H 0.2403 0.4950 0.6059 0.043 Uiso 1 1 calc R U . . .
C46 C 0.37734(18) 0.45132(12) 0.66133(8) 0.0335(4) Uani 1 1 d . . . . .
H46 H 0.3532 0.4791 0.6923 0.040 Uiso 1 1 calc R U . . .
C47 C 0.47853(17) 0.40131(12) 0.66741(7) 0.0288(4) Uani 1 1 d . . . . .
H47 H 0.5239 0.3957 0.7026 0.035 Uiso 1 1 calc R U . . .
C48 C 0.62327(17) 0.30078(14) 0.63064(8) 0.0371(5) Uani 1 1 d . . . . .
H48A H 0.6854 0.3271 0.6570 0.056 Uiso 1 1 calc R U . . .
H48B H 0.6527 0.2931 0.5955 0.056 Uiso 1 1 calc R U . . .
H48C H 0.6016 0.2444 0.6444 0.056 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C2 1.8779(16) . ?
Cu1 Cl2 2.1076(5) . ?
Si1 C30 1.8516(17) . ?
Si1 C4 1.8615(16) . ?
Si1 C36 1.8623(17) . ?
Si1 Cl1 2.0527(6) . ?
N1 C2 1.3610(19) . ?
N1 C5 1.376(2) . ?
N1 C6 1.4458(19) . ?
C2 N3 1.357(2) . ?
N3 C4 1.4039(19) . ?
N3 C18 1.4491(19) . ?
C5 C4 1.360(2) . ?
C6 C7 1.396(2) . ?
C6 C11 1.399(2) . ?
C7 C8 1.397(2) . ?
C7 C12 1.519(2) . ?
C8 C9 1.387(2) . ?
C10 C9 1.385(2) . ?
C10 C11 1.396(2) . ?
C13 C12 1.527(2) . ?
C11 C15 1.522(2) . ?
C12 C14 1.527(2) . ?
C15 C16 1.522(3) . ?
C15 C17 1.524(2) . ?
C30 C35 1.399(2) . ?
C30 C31 1.400(2) . ?
C29 C27 1.529(2) . ?
C28 C27 1.531(2) . ?
C27 C23 1.521(2) . ?
C26 C24 1.529(2) . ?
C25 C24 1.532(2) . ?
C24 C19 1.524(2) . ?
C23 C22 1.395(2) . ?
C23 C18 1.397(2) . ?
C22 C21 1.384(3) . ?
C21 C20 1.382(3) . ?
C20 C19 1.392(2) . ?
C19 C18 1.401(2) . ?
C31 C32 1.389(2) . ?
C32 C33 1.383(3) . ?
C33 C34 1.384(3) . ?
C34 C35 1.385(3) . ?
C36 C37 1.397(2) . ?
C36 C41 1.400(2) . ?
C37 C38 1.392(2) . ?
C38 C39 1.378(3) . ?
C39 C40 1.380(3) . ?
C40 C41 1.387(3) . ?
C42 C47 1.391(3) . ?
C42 C43 1.395(3) . ?
C42 C48 1.512(3) . ?
C43 C44 1.383(3) . ?
C44 C45 1.383(3) . ?
C45 C46 1.388(3) . ?
C46 C47 1.378(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Cu1 Cl2 174.02(5) . . ?
C30 Si1 C4 112.62(7) . . ?
C30 Si1 C36 110.88(8) . . ?
C4 Si1 C36 106.12(7) . . ?
C30 Si1 Cl1 107.95(6) . . ?
C4 Si1 Cl1 110.09(5) . . ?
C36 Si1 Cl1 109.14(6) . . ?
C2 N1 C5 111.26(13) . . ?
C2 N1 C6 125.27(13) . . ?
C5 N1 C6 123.46(13) . . ?
N3 C2 N1 103.73(13) . . ?
N3 C2 Cu1 124.90(11) . . ?
N1 C2 Cu1 131.12(12) . . ?
C2 N3 C4 112.46(12) . . ?
C2 N3 C18 121.41(13) . . ?
C4 N3 C18 126.07(13) . . ?
C4 C5 N1 108.23(13) . . ?
C5 C4 N3 104.31(13) . . ?
C5 C4 Si1 125.08(12) . . ?
N3 C4 Si1 130.35(11) . . ?
C7 C6 C11 123.84(14) . . ?
C7 C6 N1 118.03(14) . . ?
C11 C6 N1 118.10(14) . . ?
C6 C7 C8 116.97(15) . . ?
C6 C7 C12 122.36(14) . . ?
C8 C7 C12 120.66(15) . . ?
C9 C8 C7 120.65(15) . . ?
C9 C10 C11 120.68(15) . . ?
C10 C9 C8 120.90(15) . . ?
C10 C11 C6 116.94(15) . . ?
C10 C11 C15 120.93(14) . . ?
C6 C11 C15 122.00(14) . . ?
C7 C12 C13 111.34(14) . . ?
C7 C12 C14 110.80(14) . . ?
C13 C12 C14 111.31(15) . . ?
C11 C15 C16 109.21(14) . . ?
C11 C15 C17 112.94(14) . . ?
C16 C15 C17 110.71(16) . . ?
C35 C30 C31 117.89(15) . . ?
C35 C30 Si1 121.92(13) . . ?
C31 C30 Si1 119.85(12) . . ?
C23 C27 C29 111.09(14) . . ?
C23 C27 C28 112.77(15) . . ?
C29 C27 C28 109.91(14) . . ?
C19 C24 C26 112.61(14) . . ?
C19 C24 C25 110.10(14) . . ?
C26 C24 C25 110.08(15) . . ?
C22 C23 C18 116.39(16) . . ?
C22 C23 C27 121.36(15) . . ?
C18 C23 C27 122.19(14) . . ?
C21 C22 C23 121.23(16) . . ?
C20 C21 C22 120.69(16) . . ?
C21 C20 C19 120.80(17) . . ?
C20 C19 C18 116.92(15) . . ?
C20 C19 C24 120.54(15) . . ?
C18 C19 C24 122.51(14) . . ?
C23 C18 C19 123.96(15) . . ?
C23 C18 N3 118.34(14) . . ?
C19 C18 N3 117.68(14) . . ?
C32 C31 C30 121.06(16) . . ?
C33 C32 C31 119.70(17) . . ?
C32 C33 C34 120.34(17) . . ?
C33 C34 C35 119.83(17) . . ?
C34 C35 C30 121.15(17) . . ?
C37 C36 C41 117.90(16) . . ?
C37 C36 Si1 120.43(13) . . ?
C41 C36 Si1 121.65(13) . . ?
C38 C37 C36 120.76(17) . . ?
C39 C38 C37 120.14(17) . . ?
C38 C39 C40 120.17(17) . . ?
C39 C40 C41 119.96(18) . . ?
C40 C41 C36 121.07(18) . . ?
C47 C42 C43 118.04(17) . . ?
C47 C42 C48 120.76(16) . . ?
C43 C42 C48 121.19(17) . . ?
C44 C43 C42 120.75(18) . . ?
C43 C44 C45 120.54(18) . . ?
C44 C45 C46 119.17(18) . . ?
C47 C46 C45 120.22(18) . . ?
C46 C47 C42 121.25(18) . . ?

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 N3 -0.02(16) . . . . ?
C6 N1 C2 N3 -179.13(13) . . . . ?
C5 N1 C2 Cu1 174.40(12) . . . . ?
C6 N1 C2 Cu1 -4.7(2) . . . . ?
N1 C2 N3 C4 -0.02(16) . . . . ?
Cu1 C2 N3 C4 -174.90(11) . . . . ?
N1 C2 N3 C18 -177.41(13) . . . . ?
Cu1 C2 N3 C18 7.7(2) . . . . ?
C2 N1 C5 C4 0.05(18) . . . . ?
C6 N1 C5 C4 179.18(14) . . . . ?
N1 C5 C4 N3 -0.06(16) . . . . ?
N1 C5 C4 Si1 -174.78(11) . . . . ?
C2 N3 C4 C5 0.05(17) . . . . ?
C18 N3 C4 C5 177.29(14) . . . . ?
C2 N3 C4 Si1 174.38(12) . . . . ?
C18 N3 C4 Si1 -8.4(2) . . . . ?
C30 Si1 C4 C5 90.65(15) . . . . ?
C36 Si1 C4 C5 -30.85(16) . . . . ?
Cl1 Si1 C4 C5 -148.83(13) . . . . ?
C30 Si1 C4 N3 -82.63(15) . . . . ?
C36 Si1 C4 N3 155.87(14) . . . . ?
Cl1 Si1 C4 N3 37.89(15) . . . . ?
C2 N1 C6 C7 81.39(19) . . . . ?
C5 N1 C6 C7 -97.62(18) . . . . ?
C2 N1 C6 C11 -100.49(18) . . . . ?
C5 N1 C6 C11 80.50(19) . . . . ?
C11 C6 C7 C8 -0.6(2) . . . . ?
N1 C6 C7 C8 177.35(13) . . . . ?
C11 C6 C7 C12 178.19(15) . . . . ?
N1 C6 C7 C12 -3.8(2) . . . . ?
C6 C7 C8 C9 -0.6(2) . . . . ?
C12 C7 C8 C9 -179.49(15) . . . . ?
C11 C10 C9 C8 -0.1(2) . . . . ?
C7 C8 C9 C10 1.0(2) . . . . ?
C9 C10 C11 C6 -1.1(2) . . . . ?
C9 C10 C11 C15 174.80(15) . . . . ?
C7 C6 C11 C10 1.5(2) . . . . ?
N1 C6 C11 C10 -176.47(14) . . . . ?
C7 C6 C11 C15 -174.37(15) . . . . ?
N1 C6 C11 C15 7.6(2) . . . . ?
C6 C7 C12 C13 121.79(17) . . . . ?
C8 C7 C12 C13 -59.4(2) . . . . ?
C6 C7 C12 C14 -113.76(18) . . . . ?
C8 C7 C12 C14 65.0(2) . . . . ?
C10 C11 C15 C16 -73.6(2) . . . . ?
C6 C11 C15 C16 102.13(19) . . . . ?
C10 C11 C15 C17 50.1(2) . . . . ?
C6 C11 C15 C17 -134.21(17) . . . . ?
C4 Si1 C30 C35 148.73(13) . . . . ?
C36 Si1 C30 C35 -92.52(14) . . . . ?
Cl1 Si1 C30 C35 26.98(15) . . . . ?
C4 Si1 C30 C31 -38.15(15) . . . . ?
C36 Si1 C30 C31 80.59(14) . . . . ?
Cl1 Si1 C30 C31 -159.90(12) . . . . ?
C29 C27 C23 C22 -76.1(2) . . . . ?
C28 C27 C23 C22 47.8(2) . . . . ?
C29 C27 C23 C18 100.96(19) . . . . ?
C28 C27 C23 C18 -135.14(16) . . . . ?
C18 C23 C22 C21 0.8(3) . . . . ?
C27 C23 C22 C21 178.07(17) . . . . ?
C23 C22 C21 C20 -0.5(3) . . . . ?
C22 C21 C20 C19 -0.2(3) . . . . ?
C21 C20 C19 C18 0.5(3) . . . . ?
C21 C20 C19 C24 -177.52(17) . . . . ?
C26 C24 C19 C20 -49.2(2) . . . . ?
C25 C24 C19 C20 74.1(2) . . . . ?
C26 C24 C19 C18 132.93(17) . . . . ?
C25 C24 C19 C18 -103.82(18) . . . . ?
C22 C23 C18 C19 -0.5(2) . . . . ?
C27 C23 C18 C19 -177.70(15) . . . . ?
C22 C23 C18 N3 177.82(15) . . . . ?
C27 C23 C18 N3 0.6(2) . . . . ?
C20 C19 C18 C23 -0.2(2) . . . . ?
C24 C19 C18 C23 177.81(15) . . . . ?
C20 C19 C18 N3 -178.49(14) . . . . ?
C24 C19 C18 N3 -0.5(2) . . . . ?
C2 N3 C18 C23 -92.43(18) . . . . ?
C4 N3 C18 C23 90.56(19) . . . . ?
C2 N3 C18 C19 85.99(18) . . . . ?
C4 N3 C18 C19 -91.02(19) . . . . ?
C35 C30 C31 C32 1.5(2) . . . . ?
Si1 C30 C31 C32 -171.86(13) . . . . ?
C30 C31 C32 C33 -0.2(3) . . . . ?
C31 C32 C33 C34 -1.3(3) . . . . ?
C32 C33 C34 C35 1.5(3) . . . . ?
C33 C34 C35 C30 -0.1(3) . . . . ?
C31 C30 C35 C34 -1.4(2) . . . . ?
Si1 C30 C35 C34 171.88(13) . . . . ?
C30 Si1 C36 C37 14.27(16) . . . . ?
C4 Si1 C36 C37 136.87(14) . . . . ?
Cl1 Si1 C36 C37 -104.51(13) . . . . ?
C30 Si1 C36 C41 -167.56(14) . . . . ?
C4 Si1 C36 C41 -44.96(16) . . . . ?
Cl1 Si1 C36 C41 73.65(15) . . . . ?
C41 C36 C37 C38 -0.7(3) . . . . ?
Si1 C36 C37 C38 177.52(13) . . . . ?
C36 C37 C38 C39 0.8(3) . . . . ?
C37 C38 C39 C40 -0.2(3) . . . . ?
C38 C39 C40 C41 -0.4(3) . . . . ?
C39 C40 C41 C36 0.5(3) . . . . ?
C37 C36 C41 C40 0.1(3) . . . . ?
Si1 C36 C41 C40 -178.15(16) . . . . ?
C47 C42 C43 C44 -1.3(3) . . . . ?
C48 C42 C43 C44 177.46(18) . . . . ?
C42 C43 C44 C45 -0.2(3) . . . . ?
C43 C44 C45 C46 1.3(3) . . . . ?
C44 C45 C46 C47 -0.8(3) . . . . ?
C45 C46 C47 C42 -0.8(3) . . . . ?
C43 C42 C47 C46 1.8(3) . . . . ?
C48 C42 C47 C46 -177.00(18) . . . . ?

_refine_diff_density_max         0.367
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.047

_shelxl_version_number           2013-4



_database_code_depnum_ccdc_archive 'CCDC 982102'
#######################################################################
#
#                 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
#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_p-1

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H45 Cl N2 Si, C7 H8'
_chemical_formula_sum            'C46 H53 Cl N2 Si'
_chemical_formula_weight         697.44

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'

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

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

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

_cell_length_a                   10.900(2)
_cell_length_b                   11.162(2)
_cell_length_c                   18.612(3)
_cell_angle_alpha                78.13(2)
_cell_angle_beta                 79.30(3)
_cell_angle_gamma                65.94(2)
_cell_volume                     2010.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2.2315
_cell_measurement_theta_max      27.139

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_F_000             748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.158
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6865
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS-2012/1

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode'
_diffrn_measurement_device_type  'BRUKER SMART APEXII ULTRA'
_diffrn_measurement_method       omega-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55303
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.125
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9200
_reflns_number_gt                7403
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_reduction        'SAINT V7.68A'
_computing_structure_solution    'SHELXS-13 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+1.2273P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9200
_refine_ls_number_parameters     523
_refine_ls_number_restraints     459
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.0965
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.38885(4) 0.08397(4) 0.06675(2) 0.02505(10) Uani 1 1 d . . . . .
Si1 Si 0.31086(4) 0.07746(4) 0.17708(2) 0.01803(10) Uani 1 1 d . . . . .
N1 N -0.07322(12) 0.20533(12) 0.13325(7) 0.0182(3) Uani 1 1 d . . . . .
C5 C 0.06452(15) 0.15597(15) 0.11256(8) 0.0196(3) Uani 1 1 d . . . . .
H5 H 0.1084 0.1309 0.0658 0.024 Uiso 1 1 calc R U . . .
N3 N 0.01747(12) 0.19704(12) 0.22602(7) 0.0178(3) Uani 1 1 d . . . . .
C4 C 0.12587(14) 0.14972(15) 0.17100(8) 0.0184(3) Uani 1 1 d . . . . .
C2 C -0.10764(15) 0.23280(15) 0.20458(8) 0.0197(3) Uani 1 1 d . . . . .
C6 C -0.16856(14) 0.21319(15) 0.08613(8) 0.0191(3) Uani 1 1 d . . . . .
C8 C -0.31335(16) 0.33256(16) -0.00786(9) 0.0249(3) Uani 1 1 d . . . . .
H8 H -0.3551 0.4112 -0.0404 0.030 Uiso 1 1 calc R U . . .
C7 C -0.22480(15) 0.33066(15) 0.03829(8) 0.0212(3) Uani 1 1 d . . . . .
C10 C -0.28299(15) 0.10717(16) 0.04079(8) 0.0227(3) Uani 1 1 d . . . . .
H10 H -0.3027 0.0318 0.0407 0.027 Uiso 1 1 calc R U . . .
C9 C -0.34119(16) 0.22209(17) -0.00694(9) 0.0253(3) Uani 1 1 d . . . . .
H9 H -0.4007 0.2250 -0.0393 0.030 Uiso 1 1 calc R U . . .
C11 C -0.19588(15) 0.10020(15) 0.08906(8) 0.0197(3) Uani 1 1 d . . . . .
C12 C -0.19363(17) 0.45208(16) 0.03708(9) 0.0260(3) Uani 1 1 d . . . . .
H12 H -0.1125 0.4225 0.0640 0.031 Uiso 1 1 calc R U . . .
C13 C -0.1582(2) 0.5127(2) -0.04140(11) 0.0434(5) Uani 1 1 d . . . . .
H13A H -0.1333 0.5869 -0.0393 0.065 Uiso 1 1 calc R U . . .
H13B H -0.2366 0.5449 -0.0690 0.065 Uiso 1 1 calc R U . . .
H13C H -0.0820 0.4453 -0.0662 0.065 Uiso 1 1 calc R U . . .
C14 C -0.3096(2) 0.5537(2) 0.07861(14) 0.0486(5) Uani 1 1 d . . . . .
H14A H -0.2878 0.6312 0.0772 0.073 Uiso 1 1 calc R U . . .
H14B H -0.3234 0.5144 0.1301 0.073 Uiso 1 1 calc R U . . .
H14C H -0.3923 0.5811 0.0553 0.073 Uiso 1 1 calc R U . . .
C15 C -0.13415(15) -0.02654(15) 0.14172(8) 0.0223(3) Uani 1 1 d . . . . .
H15 H -0.0801 -0.0094 0.1734 0.027 Uiso 1 1 calc R U . . .
C16 C -0.03817(19) -0.13956(18) 0.09936(10) 0.0365(4) Uani 1 1 d . . . . .
H16A H 0.0081 -0.2169 0.1344 0.055 Uiso 1 1 calc R U . . .
H16B H 0.0289 -0.1113 0.0659 0.055 Uiso 1 1 calc R U . . .
H16C H -0.0899 -0.1630 0.0707 0.055 Uiso 1 1 calc R U . . .
C17 C -0.24337(17) -0.06559(17) 0.19248(9) 0.0300(4) Uani 1 1 d . . . . .
H17A H -0.2006 -0.1455 0.2269 0.045 Uiso 1 1 calc R U . . .
H17B H -0.2978 -0.0833 0.1627 0.045 Uiso 1 1 calc R U . . .
H17C H -0.3018 0.0070 0.2204 0.045 Uiso 1 1 calc R U . . .
C30 C 0.36612(15) -0.10089(15) 0.21783(8) 0.0205(3) Uani 1 1 d . . . . .
C29 C 0.11211(19) 0.51271(18) 0.26077(11) 0.0350(4) Uani 1 1 d . . . . .
H29A H 0.2064 0.4511 0.2635 0.053 Uiso 1 1 calc R U . . .
H29B H 0.0782 0.5559 0.3053 0.053 Uiso 1 1 calc R U . . .
H29C H 0.1068 0.5801 0.2171 0.053 Uiso 1 1 calc R U . . .
C28 C -0.1235(2) 0.52746(19) 0.25725(13) 0.0427(5) Uani 1 1 d . . . . .
H28A H -0.1762 0.4770 0.2522 0.064 Uiso 1 1 calc R U . . .
H28B H -0.1359 0.6011 0.2165 0.064 Uiso 1 1 calc R U . . .
H28C H -0.1544 0.5625 0.3044 0.064 Uiso 1 1 calc R U . . .
C27 C 0.02635(17) 0.43649(16) 0.25514(9) 0.0271(3) Uani 1 1 d . . . . .
H27 H 0.0552 0.4040 0.2061 0.033 Uiso 1 1 calc R U . . .
C26 C 0.12577(17) -0.16166(17) 0.37613(9) 0.0290(4) Uani 1 1 d . . . . .
H26A H 0.2199 -0.1691 0.3657 0.044 Uiso 1 1 calc R U . . .
H26B H 0.1176 -0.2350 0.3588 0.044 Uiso 1 1 calc R U . . .
H26C H 0.0982 -0.1654 0.4295 0.044 Uiso 1 1 calc R U . . .
C25 C -0.11437(17) -0.01203(18) 0.35455(9) 0.0294(4) Uani 1 1 d . . . . .
H25A H -0.1703 0.0698 0.3257 0.044 Uiso 1 1 calc R U . . .
H25B H -0.1420 -0.0067 0.4074 0.044 Uiso 1 1 calc R U . . .
H25C H -0.1260 -0.0878 0.3423 0.044 Uiso 1 1 calc R U . . .
C24 C 0.03479(16) -0.02992(16) 0.33626(8) 0.0231(3) Uani 1 1 d . . . . .
H24 H 0.0593 -0.0327 0.2819 0.028 Uiso 1 1 calc R U . . .
C23 C 0.04535(15) 0.31670(16) 0.31409(9) 0.0226(3) Uani 1 1 d . . . . .
C22 C 0.06956(17) 0.31645(17) 0.38507(9) 0.0278(4) Uani 1 1 d . . . . .
H22 H 0.0739 0.3933 0.3970 0.033 Uiso 1 1 calc R U . . .
C21 C 0.08741(17) 0.20603(18) 0.43834(9) 0.0291(4) Uani 1 1 d . . . . .
H21 H 0.1056 0.2071 0.4861 0.035 Uiso 1 1 calc R U . . .
C20 C 0.07891(16) 0.09410(17) 0.42246(9) 0.0259(3) Uani 1 1 d . . . . .
H20 H 0.0912 0.0191 0.4597 0.031 Uiso 1 1 calc R U . . .
C19 C 0.05256(15) 0.08948(16) 0.35274(8) 0.0210(3) Uani 1 1 d . . . . .
C18 C 0.03746(14) 0.20181(15) 0.29963(8) 0.0196(3) Uani 1 1 d . . . . .
C31 C 0.31237(16) -0.18106(16) 0.19614(9) 0.0251(3) Uani 1 1 d . . . . .
H31 H 0.2446 -0.1424 0.1634 0.030 Uiso 1 1 calc R U . . .
C32 C 0.35676(19) -0.31575(18) 0.22182(10) 0.0322(4) Uani 1 1 d . . . . .
H32 H 0.3211 -0.3692 0.2058 0.039 Uiso 1 1 calc R U . . .
C33 C 0.45328(19) -0.37228(17) 0.27091(10) 0.0340(4) Uani 1 1 d . . . . .
H33 H 0.4827 -0.4644 0.2891 0.041 Uiso 1 1 calc R U . . .
C34 C 0.50699(17) -0.29514(17) 0.29350(10) 0.0301(4) Uani 1 1 d . . . . .
H34 H 0.5728 -0.3342 0.3274 0.036 Uiso 1 1 calc R U . . .
C35 C 0.46493(16) -0.16102(16) 0.26669(9) 0.0238(3) Uani 1 1 d . . . . .
H35 H 0.5037 -0.1091 0.2817 0.029 Uiso 1 1 calc R U . . .
C36 C 0.38073(14) 0.16682(15) 0.22137(8) 0.0194(3) Uani 1 1 d . . . . .
C38 C 0.51840(16) 0.29422(16) 0.21412(10) 0.0276(4) Uani 1 1 d . . . . .
H38 H 0.5658 0.3460 0.1852 0.033 Uiso 1 1 calc R U . . .
C37 C 0.45104(16) 0.24370(15) 0.17988(9) 0.0236(3) Uani 1 1 d . . . . .
H37 H 0.4526 0.2614 0.1276 0.028 Uiso 1 1 calc R U . . .
C39 C 0.51695(17) 0.26966(16) 0.29003(10) 0.0289(4) Uani 1 1 d . . . . .
H39 H 0.5662 0.3016 0.3130 0.035 Uiso 1 1 calc R U . . .
C40 C 0.44379(17) 0.19847(16) 0.33268(9) 0.0265(3) Uani 1 1 d . . . . .
H40 H 0.4395 0.1848 0.3850 0.032 Uiso 1 1 calc R U . . .
C41 C 0.37676(15) 0.14716(15) 0.29847(8) 0.0219(3) Uani 1 1 d . . . . .
H41 H 0.3273 0.0978 0.3279 0.026 Uiso 1 1 calc R U . . .
C42 C 0.3580(4) 0.3790(3) 0.5012(2) 0.0380(8) Uani 0.770(4) 1 d D U P A 1
C43 C 0.3224(4) 0.2758(5) 0.5432(4) 0.0376(9) Uani 0.770(4) 1 d D U P A 1
H43 H 0.2301 0.2928 0.5607 0.045 Uiso 0.770(4) 1 calc R U P A 1
C44 C 0.4184(5) 0.1506(5) 0.5594(4) 0.0389(9) Uani 0.770(4) 1 d D U P A 1
H44 H 0.3921 0.0822 0.5879 0.047 Uiso 0.770(4) 1 calc R U P A 1
C45 C 0.5523(3) 0.1244(3) 0.53467(19) 0.0381(7) Uani 0.770(4) 1 d D U P A 1
H45 H 0.6185 0.0378 0.5457 0.046 Uiso 0.770(4) 1 calc R U P A 1
C46 C 0.5905(3) 0.2243(3) 0.49361(16) 0.0358(7) Uani 0.770(4) 1 d D U P A 1
H46 H 0.6832 0.2065 0.4768 0.043 Uiso 0.770(4) 1 calc R U P A 1
C47 C 0.4935(4) 0.3508(4) 0.47681(16) 0.0340(7) Uani 0.770(4) 1 d D U P A 1
H47 H 0.5205 0.4187 0.4483 0.041 Uiso 0.770(4) 1 calc R U P A 1
C48 C 0.2526(3) 0.5155(3) 0.4816(2) 0.0610(10) Uani 0.770(4) 1 d D U P A 1
H48A H 0.2911 0.5649 0.4406 0.091 Uiso 0.770(4) 1 calc R U P A 1
H48B H 0.2236 0.5626 0.5246 0.091 Uiso 0.770(4) 1 calc R U P A 1
H48C H 0.1746 0.5077 0.4670 0.091 Uiso 0.770(4) 1 calc R U P A 1
C42' C 0.5374(13) 0.2932(13) 0.4813(6) 0.045(3) Uani 0.230(4) 1 d D U P A 2
C43' C 0.4208(13) 0.4040(12) 0.4726(6) 0.048(3) Uani 0.230(4) 1 d D U P A 2
H43' H 0.4256 0.4825 0.4429 0.058 Uiso 0.230(4) 1 calc R U P A 2
C44' C 0.2977(13) 0.4038(14) 0.5058(7) 0.053(3) Uani 0.230(4) 1 d D U P A 2
H44' H 0.2185 0.4816 0.4984 0.064 Uiso 0.230(4) 1 calc R U P A 2
C45' C 0.2877(18) 0.2924(19) 0.5496(14) 0.057(4) Uani 0.230(4) 1 d D U P A 2
H45' H 0.2030 0.2928 0.5743 0.069 Uiso 0.230(4) 1 calc R U P A 2
C46' C 0.4038(19) 0.1806(19) 0.5567(15) 0.060(4) Uani 0.230(4) 1 d D U P A 2
H46' H 0.3978 0.1017 0.5851 0.072 Uiso 0.230(4) 1 calc R U P A 2
C47' C 0.5300(16) 0.1784(12) 0.5237(8) 0.057(3) Uani 0.230(4) 1 d D U P A 2
H47' H 0.6091 0.1001 0.5301 0.069 Uiso 0.230(4) 1 calc R U P A 2
C48' C 0.6717(11) 0.2994(11) 0.4426(6) 0.065(3) Uani 0.230(4) 1 d D U P A 2
H48D H 0.7141 0.2314 0.4098 0.098 Uiso 0.230(4) 1 calc R U P A 2
H48E H 0.7318 0.2837 0.4796 0.098 Uiso 0.230(4) 1 calc R U P A 2
H48F H 0.6552 0.3872 0.4134 0.098 Uiso 0.230(4) 1 calc R U P 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
Cl1 Si1 2.0701(8) . ?
Si1 C36 1.8561(16) . ?
Si1 C4 1.8575(15) . ?
Si1 C30 1.8632(17) . ?
N1 C2 1.3732(19) . ?
N1 C5 1.3799(19) . ?
N1 C6 1.4455(18) . ?
C5 C4 1.355(2) . ?
N3 C2 1.3678(19) . ?
N3 C4 1.4100(19) . ?
N3 C18 1.4414(18) . ?
C6 C11 1.398(2) . ?
C6 C7 1.398(2) . ?
C8 C9 1.381(2) . ?
C8 C7 1.398(2) . ?
C7 C12 1.521(2) . ?
C10 C9 1.383(2) . ?
C10 C11 1.394(2) . ?
C11 C15 1.521(2) . ?
C12 C14 1.520(3) . ?
C12 C13 1.529(2) . ?
C15 C16 1.528(2) . ?
C15 C17 1.528(2) . ?
C30 C35 1.400(2) . ?
C30 C31 1.404(2) . ?
C29 C27 1.526(2) . ?
C28 C27 1.530(2) . ?
C27 C23 1.513(2) . ?
C26 C24 1.527(2) . ?
C25 C24 1.535(2) . ?
C24 C19 1.519(2) . ?
C23 C22 1.394(2) . ?
C23 C18 1.402(2) . ?
C22 C21 1.383(2) . ?
C21 C20 1.383(2) . ?
C20 C19 1.395(2) . ?
C19 C18 1.400(2) . ?
C31 C32 1.386(2) . ?
C32 C33 1.385(3) . ?
C33 C34 1.383(3) . ?
C34 C35 1.385(2) . ?
C36 C37 1.401(2) . ?
C36 C41 1.401(2) . ?
C38 C39 1.381(2) . ?
C38 C37 1.387(2) . ?
C39 C40 1.385(2) . ?
C40 C41 1.390(2) . ?
C42 C47 1.385(5) . ?
C42 C43 1.403(5) . ?
C42 C48 1.508(4) . ?
C43 C44 1.375(5) . ?
C44 C45 1.373(5) . ?
C45 C46 1.382(4) . ?
C46 C47 1.390(4) . ?
C42' C43' 1.372(11) . ?
C42' C47' 1.385(11) . ?
C42' C48' 1.529(13) . ?
C43' C44' 1.370(11) . ?
C44' C45' 1.372(12) . ?
C45' C46' 1.373(12) . ?
C46' C47' 1.391(13) . ?

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
C36 Si1 C4 117.75(7) . . ?
C36 Si1 C30 111.32(7) . . ?
C4 Si1 C30 110.22(7) . . ?
C36 Si1 Cl1 107.78(5) . . ?
C4 Si1 Cl1 101.93(6) . . ?
C30 Si1 Cl1 106.88(6) . . ?
C2 N1 C5 113.29(12) . . ?
C2 N1 C6 124.26(12) . . ?
C5 N1 C6 122.15(12) . . ?
C4 C5 N1 107.69(13) . . ?
C2 N3 C4 114.39(12) . . ?
C2 N3 C18 122.93(12) . . ?
C4 N3 C18 122.63(12) . . ?
C5 C4 N3 103.82(12) . . ?
C5 C4 Si1 126.29(12) . . ?
N3 C4 Si1 129.58(11) . . ?
N3 C2 N1 100.80(12) . . ?
C11 C6 C7 123.37(14) . . ?
C11 C6 N1 117.76(13) . . ?
C7 C6 N1 118.83(13) . . ?
C9 C8 C7 121.13(15) . . ?
C8 C7 C6 116.92(14) . . ?
C8 C7 C12 121.16(14) . . ?
C6 C7 C12 121.91(13) . . ?
C9 C10 C11 121.06(15) . . ?
C8 C9 C10 120.38(14) . . ?
C10 C11 C6 117.13(14) . . ?
C10 C11 C15 120.27(14) . . ?
C6 C11 C15 122.60(13) . . ?
C14 C12 C7 110.61(14) . . ?
C14 C12 C13 111.57(16) . . ?
C7 C12 C13 112.37(15) . . ?
C11 C15 C16 111.02(13) . . ?
C11 C15 C17 111.37(13) . . ?
C16 C15 C17 110.84(14) . . ?
C35 C30 C31 117.95(15) . . ?
C35 C30 Si1 122.76(12) . . ?
C31 C30 Si1 119.21(12) . . ?
C23 C27 C29 113.19(14) . . ?
C23 C27 C28 109.94(15) . . ?
C29 C27 C28 110.94(14) . . ?
C19 C24 C26 113.45(13) . . ?
C19 C24 C25 109.70(13) . . ?
C26 C24 C25 110.78(13) . . ?
C22 C23 C18 117.27(15) . . ?
C22 C23 C27 121.58(14) . . ?
C18 C23 C27 121.15(14) . . ?
C21 C22 C23 120.99(15) . . ?
C20 C21 C22 120.41(15) . . ?
C21 C20 C19 121.12(15) . . ?
C20 C19 C18 117.12(14) . . ?
C20 C19 C24 121.40(14) . . ?
C18 C19 C24 121.43(13) . . ?
C19 C18 C23 123.07(14) . . ?
C19 C18 N3 118.26(13) . . ?
C23 C18 N3 118.64(13) . . ?
C32 C31 C30 120.95(15) . . ?
C33 C32 C31 119.87(16) . . ?
C34 C33 C32 120.23(16) . . ?
C33 C34 C35 120.02(16) . . ?
C34 C35 C30 120.96(15) . . ?
C37 C36 C41 117.76(14) . . ?
C37 C36 Si1 121.94(12) . . ?
C41 C36 Si1 119.95(12) . . ?
C39 C38 C37 120.34(15) . . ?
C38 C37 C36 120.82(15) . . ?
C38 C39 C40 120.08(15) . . ?
C39 C40 C41 119.65(15) . . ?
C40 C41 C36 121.26(15) . . ?
C47 C42 C43 117.8(3) . . ?
C47 C42 C48 120.7(4) . . ?
C43 C42 C48 121.4(4) . . ?
C44 C43 C42 121.3(4) . . ?
C45 C44 C43 120.1(4) . . ?
C44 C45 C46 119.9(3) . . ?
C45 C46 C47 120.1(3) . . ?
C42 C47 C46 120.8(3) . . ?
C43' C42' C47' 119.2(11) . . ?
C43' C42' C48' 118.9(11) . . ?
C47' C42' C48' 121.8(12) . . ?
C44' C43' C42' 121.4(11) . . ?
C43' C44' C45' 120.7(11) . . ?
C44' C45' C46' 117.9(13) . . ?
C45' C46' C47' 122.5(14) . . ?
C42' C47' C46' 118.3(11) . . ?

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
C2 N1 C5 C4 -0.12(18) . . . . ?
C6 N1 C5 C4 -174.07(13) . . . . ?
N1 C5 C4 N3 0.23(16) . . . . ?
N1 C5 C4 Si1 174.42(11) . . . . ?
C2 N3 C4 C5 -0.29(17) . . . . ?
C18 N3 C4 C5 177.16(13) . . . . ?
C2 N3 C4 Si1 -174.21(11) . . . . ?
C18 N3 C4 Si1 3.2(2) . . . . ?
C36 Si1 C4 C5 139.34(14) . . . . ?
C30 Si1 C4 C5 -91.49(15) . . . . ?
Cl1 Si1 C4 C5 21.71(15) . . . . ?
C36 Si1 C4 N3 -47.99(16) . . . . ?
C30 Si1 C4 N3 81.17(15) . . . . ?
Cl1 Si1 C4 N3 -165.63(12) . . . . ?
C4 N3 C2 N1 0.21(16) . . . . ?
C18 N3 C2 N1 -177.23(13) . . . . ?
C5 N1 C2 N3 -0.05(16) . . . . ?
C6 N1 C2 N3 173.75(13) . . . . ?
C2 N1 C6 C11 -88.44(18) . . . . ?
C5 N1 C6 C11 84.84(18) . . . . ?
C2 N1 C6 C7 93.85(18) . . . . ?
C5 N1 C6 C7 -92.88(18) . . . . ?
C9 C8 C7 C6 -1.3(2) . . . . ?
C9 C8 C7 C12 179.74(15) . . . . ?
C11 C6 C7 C8 0.5(2) . . . . ?
N1 C6 C7 C8 178.12(13) . . . . ?
C11 C6 C7 C12 179.49(14) . . . . ?
N1 C6 C7 C12 -2.9(2) . . . . ?
C7 C8 C9 C10 0.9(2) . . . . ?
C11 C10 C9 C8 0.3(2) . . . . ?
C9 C10 C11 C6 -1.0(2) . . . . ?
C9 C10 C11 C15 179.31(14) . . . . ?
C7 C6 C11 C10 0.6(2) . . . . ?
N1 C6 C11 C10 -177.01(13) . . . . ?
C7 C6 C11 C15 -179.74(14) . . . . ?
N1 C6 C11 C15 2.7(2) . . . . ?
C8 C7 C12 C14 77.3(2) . . . . ?
C6 C7 C12 C14 -101.65(19) . . . . ?
C8 C7 C12 C13 -48.2(2) . . . . ?
C6 C7 C12 C13 132.94(17) . . . . ?
C10 C11 C15 C16 65.63(19) . . . . ?
C6 C11 C15 C16 -114.01(17) . . . . ?
C10 C11 C15 C17 -58.40(19) . . . . ?
C6 C11 C15 C17 121.95(16) . . . . ?
C36 Si1 C30 C35 -9.57(15) . . . . ?
C4 Si1 C30 C35 -142.13(13) . . . . ?
Cl1 Si1 C30 C35 107.88(13) . . . . ?
C36 Si1 C30 C31 173.84(12) . . . . ?
C4 Si1 C30 C31 41.28(14) . . . . ?
Cl1 Si1 C30 C31 -68.71(13) . . . . ?
C29 C27 C23 C22 34.2(2) . . . . ?
C28 C27 C23 C22 -90.43(19) . . . . ?
C29 C27 C23 C18 -146.61(16) . . . . ?
C28 C27 C23 C18 88.71(18) . . . . ?
C18 C23 C22 C21 1.1(2) . . . . ?
C27 C23 C22 C21 -179.68(15) . . . . ?
C23 C22 C21 C20 -1.3(3) . . . . ?
C22 C21 C20 C19 0.1(3) . . . . ?
C21 C20 C19 C18 1.0(2) . . . . ?
C21 C20 C19 C24 -176.31(15) . . . . ?
C26 C24 C19 C20 -35.6(2) . . . . ?
C25 C24 C19 C20 88.87(18) . . . . ?
C26 C24 C19 C18 147.17(15) . . . . ?
C25 C24 C19 C18 -88.35(17) . . . . ?
C20 C19 C18 C23 -1.1(2) . . . . ?
C24 C19 C18 C23 176.21(14) . . . . ?
C20 C19 C18 N3 176.70(13) . . . . ?
C24 C19 C18 N3 -6.0(2) . . . . ?
C22 C23 C18 C19 0.1(2) . . . . ?
C27 C23 C18 C19 -179.12(14) . . . . ?
C22 C23 C18 N3 -177.76(13) . . . . ?
C27 C23 C18 N3 3.1(2) . . . . ?
C2 N3 C18 C19 89.24(18) . . . . ?
C4 N3 C18 C19 -88.00(18) . . . . ?
C2 N3 C18 C23 -92.83(18) . . . . ?
C4 N3 C18 C23 89.92(17) . . . . ?
C35 C30 C31 C32 -0.6(2) . . . . ?
Si1 C30 C31 C32 176.16(13) . . . . ?
C30 C31 C32 C33 1.5(3) . . . . ?
C31 C32 C33 C34 -1.0(3) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
C33 C34 C35 C30 1.3(3) . . . . ?
C31 C30 C35 C34 -0.8(2) . . . . ?
Si1 C30 C35 C34 -177.44(13) . . . . ?
C4 Si1 C36 C37 -103.40(14) . . . . ?
C30 Si1 C36 C37 127.96(13) . . . . ?
Cl1 Si1 C36 C37 11.06(14) . . . . ?
C4 Si1 C36 C41 83.50(14) . . . . ?
C30 Si1 C36 C41 -45.14(14) . . . . ?
Cl1 Si1 C36 C41 -162.04(11) . . . . ?
C39 C38 C37 C36 -0.1(2) . . . . ?
C41 C36 C37 C38 2.3(2) . . . . ?
Si1 C36 C37 C38 -170.91(12) . . . . ?
C37 C38 C39 C40 -2.4(2) . . . . ?
C38 C39 C40 C41 2.8(2) . . . . ?
C39 C40 C41 C36 -0.5(2) . . . . ?
C37 C36 C41 C40 -2.0(2) . . . . ?
Si1 C36 C41 C40 171.37(12) . . . . ?
C47 C42 C43 C44 -0.3(7) . . . . ?
C48 C42 C43 C44 178.4(5) . . . . ?
C42 C43 C44 C45 0.2(8) . . . . ?
C43 C44 C45 C46 0.3(8) . . . . ?
C44 C45 C46 C47 -0.6(6) . . . . ?
C43 C42 C47 C46 0.0(5) . . . . ?
C48 C42 C47 C46 -178.7(3) . . . . ?
C45 C46 C47 C42 0.4(5) . . . . ?
C47' C42' C43' C44' 0.9(14) . . . . ?
C48' C42' C43' C44' 179.8(10) . . . . ?
C42' C43' C44' C45' 0.7(16) . . . . ?
C43' C44' C45' C46' -2(3) . . . . ?
C44' C45' C46' C47' 3(3) . . . . ?
C43' C42' C47' C46' -1(2) . . . . ?
C48' C42' C47' C46' -179.6(17) . . . . ?
C45' C46' C47' C42' -1(3) . . . . ?

_refine_diff_density_max         0.354
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.046

_shelxl_version_number           2013-4



_database_code_depnum_ccdc_archive 'CCDC 982103'
#######################################################################
#
#                 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.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_pna21

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H80 Cl2 Cu2 N4 Si, 3(C H2 Cl2)'
_chemical_formula_sum            'C69 H86 Cl8 Cu2 N4 Si'
_chemical_formula_weight         1410.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   24.735(3)
_cell_length_b                   11.999(2)
_cell_length_c                   23.789(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7060.5(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      2.365
_cell_measurement_theta_max      26.328

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             2944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.114
_exptl_absorpt_coefficient_mu    0.964
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6803
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS-2012/1

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode'
_diffrn_measurement_device_type  'BRUKER SMART APEXII ULTRA'
_diffrn_measurement_method       omega-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            226192
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.647
_diffrn_reflns_theta_max         26.347
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14390
_reflns_number_gt                13722
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT v7.68A'
_computing_data_reduction        'SAINT v7.68A'
_computing_structure_solution    'SHELXS-13 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+8.3246P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.188(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14390
_refine_ls_number_parameters     1003
_refine_ls_number_restraints     2847
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0955
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.44214(3) 0.74405(13) 0.27756(7) 0.01361(18) Uani 1 1 d . U . . .
C2 C 0.53198(18) 0.7665(4) 0.4231(2) 0.0140(9) Uani 1 1 d . U . . .
Cu1 Cu 0.55260(2) 0.80192(5) 0.49788(2) 0.01629(13) Uani 1 1 d . U . . .
N1 N 0.56372(16) 0.7032(3) 0.38897(18) 0.0155(8) Uani 1 1 d . U . . .
N3 N 0.48821(14) 0.7907(3) 0.39155(17) 0.0123(7) Uani 1 1 d . U . . .
C4 C 0.4919(2) 0.7441(4) 0.33777(19) 0.0145(9) Uani 1 1 d . U . . .
C5 C 0.5399(2) 0.6906(4) 0.3375(2) 0.0185(9) Uani 1 1 d . U . . .
H5 H 0.5547 0.6508 0.3066 0.022 Uiso 1 1 calc R U . . .
Cl1 Cl 0.58249(5) 0.83537(11) 0.57930(6) 0.0259(3) Uani 1 1 d . U . . .
C7 C 0.53084(17) 0.7232(4) 0.1304(2) 0.0139(8) Uani 1 1 d . U . . .
C9 C 0.49161(19) 0.7401(4) 0.21775(19) 0.0151(9) Uani 1 1 d . U . . .
C10 C 0.54028(19) 0.7919(4) 0.2183(2) 0.0188(9) Uani 1 1 d . U . . .
H10 H 0.5557 0.8305 0.2493 0.023 Uiso 1 1 calc R U . . .
Cu2 Cu 0.54955(2) 0.69393(4) 0.05547(2) 0.01500(13) Uani 1 1 d . U . . .
N6 N 0.56368(15) 0.7789(3) 0.16593(17) 0.0153(7) Uani 1 1 d . U . . .
Cl2 Cl 0.57967(5) 0.66676(10) -0.02661(5) 0.0233(3) Uani 1 1 d . U . . .
N8 N 0.48681(15) 0.6990(3) 0.16266(17) 0.0126(7) Uani 1 1 d . U . . .
C23 C 0.44414(17) 0.8581(4) 0.4119(2) 0.0132(9) Uani 1 1 d D U . . .
C24 C 0.44735(18) 0.9748(4) 0.4039(2) 0.0193(10) Uani 1 1 d D U . . .
C25 C 0.40510(19) 1.0381(4) 0.4261(3) 0.0255(11) Uani 1 1 d D U . . .
H25 H 0.4058 1.1168 0.4220 0.031 Uiso 1 1 calc R U . . .
C26 C 0.3622(2) 0.9888(4) 0.4542(3) 0.0291(12) Uani 1 1 d D U . . .
H26 H 0.3344 1.0341 0.4696 0.035 Uiso 1 1 calc R U . . .
C27 C 0.35944(19) 0.8741(4) 0.4599(2) 0.0219(10) Uani 1 1 d D U . . .
H27 H 0.3295 0.8411 0.4785 0.026 Uiso 1 1 calc R U . . .
C28 C 0.40078(17) 0.8060(3) 0.4382(2) 0.0139(9) Uani 1 1 d D U . . .
C32 C 0.39899(17) 0.6811(4) 0.4483(2) 0.0150(9) Uani 1 1 d D U . . .
H32 H 0.4266 0.6456 0.4234 0.018 Uiso 1 1 calc R U . . .
C33 C 0.34412(19) 0.6300(4) 0.4344(2) 0.0200(10) Uani 1 1 d D U . . .
H33A H 0.3471 0.5486 0.4347 0.030 Uiso 1 1 calc R U . . .
H33B H 0.3325 0.6550 0.3970 0.030 Uiso 1 1 calc R U . . .
H33C H 0.3175 0.6536 0.4625 0.030 Uiso 1 1 calc R U . . .
C34 C 0.4139(2) 0.6550(5) 0.5093(2) 0.0272(12) Uani 1 1 d D U . . .
H34A H 0.4150 0.5741 0.5147 0.041 Uiso 1 1 calc R U . . .
H34B H 0.3868 0.6875 0.5345 0.041 Uiso 1 1 calc R U . . .
H34C H 0.4495 0.6867 0.5178 0.041 Uiso 1 1 calc R U . . .
C29 C 0.4950(2) 1.0299(4) 0.3753(2) 0.0232(10) Uani 1 1 d D U . . .
H29 H 0.5111 0.9755 0.3482 0.028 Uiso 1 1 calc R U . . .
C30 C 0.4799(3) 1.1357(4) 0.3429(3) 0.0360(14) Uani 1 1 d D U . . .
H30A H 0.5113 1.1621 0.3217 0.054 Uiso 1 1 calc R U . . .
H30B H 0.4683 1.1935 0.3695 0.054 Uiso 1 1 calc R U . . .
H30C H 0.4503 1.1192 0.3168 0.054 Uiso 1 1 calc R U . . .
C31 C 0.5381(2) 1.0606(5) 0.4186(3) 0.0335(13) Uani 1 1 d D U . . .
H31A H 0.5697 1.0915 0.3994 0.050 Uiso 1 1 calc R U . . .
H31B H 0.5487 0.9938 0.4396 0.050 Uiso 1 1 calc R U . . .
H31C H 0.5234 1.1162 0.4447 0.050 Uiso 1 1 calc R U . . .
C11 C 0.61551(17) 0.6575(4) 0.4030(2) 0.0181(9) Uani 1 1 d D U . . .
C13 C 0.6682(2) 0.5026(5) 0.4315(3) 0.0348(13) Uani 1 1 d D U . . .
H13 H 0.6712 0.4278 0.4443 0.042 Uiso 1 1 calc R U . . .
C14 C 0.7143(2) 0.5648(5) 0.4241(3) 0.0373(14) Uani 1 1 d D U . . .
H14 H 0.7486 0.5313 0.4303 0.045 Uiso 1 1 calc R U . . .
C15 C 0.7117(2) 0.6739(5) 0.4080(3) 0.0337(13) Uani 1 1 d D U . . .
H15 H 0.7440 0.7162 0.4048 0.040 Uiso 1 1 calc R U . . .
C16 C 0.6620(2) 0.7237(4) 0.3963(2) 0.0271(10) Uani 1 1 d D U . . .
C20 C 0.6595(6) 0.8456(8) 0.3800(5) 0.038(2) Uani 0.761(9) 1 d D U P A 1
H20 H 0.6206 0.8629 0.3725 0.045 Uiso 0.761(9) 1 calc R U P A 1
C21 C 0.6905(8) 0.8727(14) 0.3256(6) 0.082(4) Uani 0.761(9) 1 d D U P A 1
H21A H 0.6915 0.9537 0.3202 0.123 Uiso 0.761(9) 1 calc R U P A 1
H21B H 0.6722 0.8378 0.2936 0.123 Uiso 0.761(9) 1 calc R U P A 1
H21C H 0.7275 0.8441 0.3284 0.123 Uiso 0.761(9) 1 calc R U P A 1
C22 C 0.6772(6) 0.9216(10) 0.4284(6) 0.049(3) Uani 0.761(9) 1 d D U P A 1
H22A H 0.6742 0.9996 0.4167 0.073 Uiso 0.761(9) 1 calc R U P A 1
H22B H 0.7148 0.9051 0.4384 0.073 Uiso 0.761(9) 1 calc R U P A 1
H22C H 0.6539 0.9086 0.4611 0.073 Uiso 0.761(9) 1 calc R U P A 1
C12 C 0.61764(19) 0.5467(4) 0.4206(2) 0.0242(10) Uani 1 1 d D U . . .
C17 C 0.5650(3) 0.4815(6) 0.4339(3) 0.0228(15) Uani 0.761(9) 1 d D U P A 1
H17 H 0.5356 0.5140 0.4101 0.027 Uiso 0.761(9) 1 calc R U P A 1
C18 C 0.5685(3) 0.3570(6) 0.4200(3) 0.0357(18) Uani 0.761(9) 1 d D U P A 1
H18A H 0.5340 0.3209 0.4290 0.054 Uiso 0.761(9) 1 calc R U P A 1
H18B H 0.5974 0.3227 0.4421 0.054 Uiso 0.761(9) 1 calc R U P A 1
H18C H 0.5762 0.3476 0.3798 0.054 Uiso 0.761(9) 1 calc R U P A 1
C19 C 0.5480(3) 0.4957(6) 0.4949(3) 0.0306(17) Uani 0.761(9) 1 d D U P A 1
H19A H 0.5124 0.4618 0.5006 0.046 Uiso 0.761(9) 1 calc R U P A 1
H19B H 0.5462 0.5753 0.5040 0.046 Uiso 0.761(9) 1 calc R U P A 1
H19C H 0.5745 0.4593 0.5194 0.046 Uiso 0.761(9) 1 calc R U P A 1
C47 C 0.44099(17) 0.6345(4) 0.1425(2) 0.0126(8) Uani 1 1 d D U . . .
C48 C 0.44173(18) 0.5192(4) 0.1499(2) 0.0170(9) Uani 1 1 d D U . . .
C49 C 0.39806(19) 0.4597(4) 0.1287(3) 0.0270(11) Uani 1 1 d D U . . .
H49 H 0.3971 0.3810 0.1329 0.032 Uiso 1 1 calc R U . . .
C50 C 0.35604(19) 0.5135(4) 0.1017(3) 0.0296(12) Uani 1 1 d D U . . .
H50 H 0.3269 0.4713 0.0867 0.036 Uiso 1 1 calc R U . . .
C51 C 0.35606(18) 0.6277(4) 0.0963(2) 0.0221(10) Uani 1 1 d D U . . .
H51 H 0.3263 0.6633 0.0785 0.026 Uiso 1 1 calc R U . . .
C52 C 0.39857(18) 0.6918(4) 0.1162(2) 0.0161(9) Uani 1 1 d D U . . .
C56 C 0.39951(19) 0.8174(4) 0.1073(2) 0.0156(9) Uani 1 1 d D U . . .
H56 H 0.4274 0.8492 0.1332 0.019 Uiso 1 1 calc R U . . .
C57 C 0.4166(2) 0.8450(4) 0.0473(2) 0.0265(11) Uani 1 1 d D U . . .
H57A H 0.4178 0.9260 0.0425 0.040 Uiso 1 1 calc R U . . .
H57B H 0.3904 0.8131 0.0208 0.040 Uiso 1 1 calc R U . . .
H57C H 0.4525 0.8135 0.0399 0.040 Uiso 1 1 calc R U . . .
C58 C 0.34518(19) 0.8733(4) 0.1212(2) 0.0210(10) Uani 1 1 d D U . . .
H58A H 0.3481 0.9538 0.1149 0.032 Uiso 1 1 calc R U . . .
H58B H 0.3360 0.8592 0.1606 0.032 Uiso 1 1 calc R U . . .
H58C H 0.3169 0.8426 0.0969 0.032 Uiso 1 1 calc R U . . .
C53 C 0.4887(2) 0.4599(4) 0.1781(2) 0.0215(10) Uani 1 1 d D U . . .
H53 H 0.5059 0.5125 0.2054 0.026 Uiso 1 1 calc R U . . .
C54 C 0.5311(2) 0.4269(5) 0.1338(2) 0.0274(12) Uani 1 1 d D U . . .
H54A H 0.5620 0.3917 0.1524 0.041 Uiso 1 1 calc R U . . .
H54B H 0.5432 0.4936 0.1136 0.041 Uiso 1 1 calc R U . . .
H54C H 0.5150 0.3743 0.1071 0.041 Uiso 1 1 calc R U . . .
C55 C 0.4706(2) 0.3552(4) 0.2105(2) 0.0307(12) Uani 1 1 d D U . . .
H55A H 0.4994 0.3322 0.2364 0.046 Uiso 1 1 calc R U . . .
H55B H 0.4633 0.2948 0.1838 0.046 Uiso 1 1 calc R U . . .
H55C H 0.4378 0.3719 0.2319 0.046 Uiso 1 1 calc R U . . .
C35 C 0.61551(18) 0.8283(4) 0.1514(2) 0.0190(9) Uani 1 1 d D U . . .
C36 C 0.61625(19) 0.9408(4) 0.1384(3) 0.0270(11) Uani 1 1 d D U . . .
C37 C 0.6649(5) 0.9889(13) 0.1200(6) 0.031(3) Uani 0.575(12) 1 d D U P B 1
H37 H 0.6659 1.0640 0.1074 0.037 Uiso 0.575(12) 1 calc R U P B 1
C38 C 0.7111(5) 0.9250(13) 0.1206(7) 0.035(3) Uani 0.575(12) 1 d D U P B 1
H38 H 0.7448 0.9579 0.1108 0.042 Uiso 0.575(12) 1 calc R U P B 1
C39 C 0.7092(5) 0.8140(13) 0.1351(7) 0.034(3) Uani 0.575(12) 1 d D U P B 1
H39 H 0.7415 0.7713 0.1332 0.041 Uiso 0.575(12) 1 calc R U P B 1
C40 C 0.6610(2) 0.7612(4) 0.1528(3) 0.0294(11) Uani 1 1 d D U . . .
C44 C 0.6610(6) 0.6329(9) 0.1589(6) 0.030(2) Uani 0.575(12) 1 d D U P B 1
H44 H 0.6241 0.6095 0.1714 0.036 Uiso 0.575(12) 1 calc R U P B 1
C45 C 0.7018(4) 0.5980(9) 0.2049(4) 0.035(2) Uani 0.575(12) 1 d D U P B 1
H45A H 0.6984 0.5179 0.2122 0.053 Uiso 0.575(12) 1 calc R U P B 1
H45B H 0.6944 0.6395 0.2395 0.053 Uiso 0.575(12) 1 calc R U P B 1
H45C H 0.7387 0.6144 0.1921 0.053 Uiso 0.575(12) 1 calc R U P B 1
C46 C 0.6739(8) 0.5711(12) 0.1047(5) 0.031(3) Uani 0.575(12) 1 d D U P B 1
H46A H 0.6710 0.4906 0.1111 0.046 Uiso 0.575(12) 1 calc R U P B 1
H46B H 0.7108 0.5893 0.0927 0.046 Uiso 0.575(12) 1 calc R U P B 1
H46C H 0.6483 0.5935 0.0754 0.046 Uiso 0.575(12) 1 calc R U P B 1
C41 C 0.5658(6) 1.0125(11) 0.1416(5) 0.031(2) Uani 0.575(12) 1 d D U P B 1
H41 H 0.5333 0.9631 0.1424 0.037 Uiso 0.575(12) 1 calc R U P B 1
C42 C 0.5655(5) 1.0869(9) 0.1940(6) 0.046(3) Uani 0.575(12) 1 d D U P B 1
H42A H 0.5319 1.1303 0.1949 0.069 Uiso 0.575(12) 1 calc R U P B 1
H42B H 0.5965 1.1377 0.1928 0.069 Uiso 0.575(12) 1 calc R U P B 1
H42C H 0.5677 1.0403 0.2277 0.069 Uiso 0.575(12) 1 calc R U P B 1
C43 C 0.5637(5) 1.0847(11) 0.0892(6) 0.055(3) Uani 0.575(12) 1 d D U P B 1
H43A H 0.5292 1.1249 0.0880 0.083 Uiso 0.575(12) 1 calc R U P B 1
H43B H 0.5669 1.0375 0.0557 0.083 Uiso 0.575(12) 1 calc R U P B 1
H43C H 0.5935 1.1384 0.0899 0.083 Uiso 0.575(12) 1 calc R U P B 1
C37' C 0.6686(6) 0.9878(17) 0.1373(8) 0.028(3) Uani 0.425(12) 1 d D U P B 2
H37' H 0.6720 1.0666 0.1353 0.033 Uiso 0.425(12) 1 calc R U P B 2
C38' C 0.7148(7) 0.9241(16) 0.1389(8) 0.029(3) Uani 0.425(12) 1 d D U P B 2
H38' H 0.7491 0.9569 0.1322 0.035 Uiso 0.425(12) 1 calc R U P B 2
C39' C 0.7106(7) 0.8132(17) 0.1504(10) 0.031(3) Uani 0.425(12) 1 d D U P B 2
H39' H 0.7425 0.7710 0.1570 0.037 Uiso 0.425(12) 1 calc R U P B 2
C44' C 0.6565(10) 0.6400(12) 0.1728(8) 0.035(3) Uani 0.425(12) 1 d D U P B 2
H44' H 0.6176 0.6235 0.1805 0.042 Uiso 0.425(12) 1 calc R U P B 2
C45' C 0.6883(11) 0.623(2) 0.2268(9) 0.068(5) Uani 0.425(12) 1 d D U P B 2
H45D H 0.6849 0.5451 0.2389 0.102 Uiso 0.425(12) 1 calc R U P B 2
H45E H 0.6739 0.6720 0.2561 0.102 Uiso 0.425(12) 1 calc R U P B 2
H45F H 0.7264 0.6403 0.2202 0.102 Uiso 0.425(12) 1 calc R U P B 2
C46' C 0.6752(12) 0.5658(18) 0.1248(9) 0.042(4) Uani 0.425(12) 1 d D U P B 2
H46D H 0.6724 0.4875 0.1362 0.063 Uiso 0.425(12) 1 calc R U P B 2
H46E H 0.7128 0.5833 0.1155 0.063 Uiso 0.425(12) 1 calc R U P B 2
H46F H 0.6523 0.5788 0.0918 0.063 Uiso 0.425(12) 1 calc R U P B 2
C41' C 0.5644(7) 1.0068(15) 0.1267(8) 0.033(3) Uani 0.425(12) 1 d D U P B 2
H41' H 0.5348 0.9657 0.1464 0.040 Uiso 0.425(12) 1 calc R U P B 2
C42' C 0.5657(8) 1.1228(13) 0.1530(9) 0.060(4) Uani 0.425(12) 1 d D U P B 2
H42D H 0.5311 1.1604 0.1463 0.090 Uiso 0.425(12) 1 calc R U P B 2
H42E H 0.5950 1.1664 0.1361 0.090 Uiso 0.425(12) 1 calc R U P B 2
H42F H 0.5718 1.1162 0.1936 0.090 Uiso 0.425(12) 1 calc R U P B 2
C43' C 0.5476(6) 1.0118(14) 0.0648(6) 0.044(4) Uani 0.425(12) 1 d D U P B 2
H43D H 0.5128 1.0501 0.0615 0.066 Uiso 0.425(12) 1 calc R U P B 2
H43E H 0.5444 0.9360 0.0499 0.066 Uiso 0.425(12) 1 calc R U P B 2
H43F H 0.5751 1.0526 0.0433 0.066 Uiso 0.425(12) 1 calc R U P B 2
C17' C 0.5686(9) 0.4742(19) 0.4125(9) 0.028(3) Uani 0.239(9) 1 d D U P A 2
H17' H 0.5353 0.5210 0.4148 0.033 Uiso 0.239(9) 1 calc R U P A 2
C18' C 0.5687(12) 0.410(2) 0.3570(10) 0.044(6) Uani 0.239(9) 1 d D U P A 2
H18D H 0.5349 0.3677 0.3534 0.065 Uiso 0.239(9) 1 calc R U P A 2
H18E H 0.5993 0.3576 0.3565 0.065 Uiso 0.239(9) 1 calc R U P A 2
H18F H 0.5721 0.4619 0.3256 0.065 Uiso 0.239(9) 1 calc R U P A 2
C19' C 0.5703(11) 0.395(2) 0.4623(10) 0.043(5) Uani 0.239(9) 1 d D U P A 2
H19D H 0.5338 0.3668 0.4700 0.064 Uiso 0.239(9) 1 calc R U P A 2
H19E H 0.5839 0.4343 0.4955 0.064 Uiso 0.239(9) 1 calc R U P A 2
H19F H 0.5943 0.3320 0.4537 0.064 Uiso 0.239(9) 1 calc R U P A 2
C20' C 0.657(2) 0.8402(19) 0.3721(14) 0.036(3) Uani 0.239(9) 1 d D U P A 2
H20' H 0.6178 0.8596 0.3715 0.043 Uiso 0.239(9) 1 calc R U P A 2
C21' C 0.6779(18) 0.848(3) 0.3116(12) 0.048(5) Uani 0.239(9) 1 d D U P A 2
H21D H 0.6736 0.9241 0.2978 0.072 Uiso 0.239(9) 1 calc R U P A 2
H21E H 0.6573 0.7966 0.2877 0.072 Uiso 0.239(9) 1 calc R U P A 2
H21F H 0.7163 0.8273 0.3107 0.072 Uiso 0.239(9) 1 calc R U P A 2
C22' C 0.6853(18) 0.924(3) 0.4101(13) 0.034(5) Uani 0.239(9) 1 d D U P A 2
H22D H 0.6811 0.9994 0.3943 0.050 Uiso 0.239(9) 1 calc R U P A 2
H22E H 0.7238 0.9060 0.4127 0.050 Uiso 0.239(9) 1 calc R U P A 2
H22F H 0.6691 0.9221 0.4476 0.050 Uiso 0.239(9) 1 calc R U P A 2
C59 C 0.39815(18) 0.6191(4) 0.2836(2) 0.0174(9) Uani 1 1 d . U . . .
C60 C 0.4119(2) 0.5275(4) 0.3180(2) 0.0192(10) Uani 1 1 d . U . . .
H60 H 0.4450 0.5284 0.3381 0.023 Uiso 1 1 calc R U . . .
C61 C 0.3780(2) 0.4368(4) 0.3230(2) 0.0242(10) Uani 1 1 d . U . . .
H61 H 0.3877 0.3764 0.3468 0.029 Uiso 1 1 calc R U . . .
C62 C 0.3298(2) 0.4339(5) 0.2932(2) 0.0292(11) Uani 1 1 d . U . . .
H62 H 0.3066 0.3711 0.2964 0.035 Uiso 1 1 calc R U . . .
C63 C 0.3154(2) 0.5208(5) 0.2591(2) 0.0265(11) Uani 1 1 d . U . . .
H63 H 0.2825 0.5179 0.2386 0.032 Uiso 1 1 calc R U . . .
C64 C 0.34898(19) 0.6136(5) 0.2544(2) 0.0225(10) Uani 1 1 d . U . . .
H64 H 0.3384 0.6740 0.2310 0.027 Uiso 1 1 calc R U . . .
C65 C 0.40011(18) 0.8728(4) 0.2715(2) 0.0163(9) Uani 1 1 d . U . . .
C66 C 0.3504(2) 0.8815(5) 0.2998(2) 0.0241(11) Uani 1 1 d . U . . .
H66 H 0.3382 0.8216 0.3227 0.029 Uiso 1 1 calc R U . . .
C67 C 0.3190(2) 0.9766(5) 0.2947(3) 0.0312(12) Uani 1 1 d . U . . .
H67 H 0.2859 0.9822 0.3149 0.037 Uiso 1 1 calc R U . . .
C68 C 0.3353(2) 1.0630(5) 0.2607(3) 0.0300(12) Uani 1 1 d . U . . .
H68 H 0.3130 1.1271 0.2567 0.036 Uiso 1 1 calc R U . . .
C69 C 0.3842(2) 1.0569(4) 0.2323(2) 0.0277(11) Uani 1 1 d . U . . .
H69 H 0.3957 1.1167 0.2090 0.033 Uiso 1 1 calc R U . . .
C70 C 0.4161(2) 0.9624(4) 0.2382(2) 0.0194(10) Uani 1 1 d . U . . .
H70 H 0.4497 0.9587 0.2190 0.023 Uiso 1 1 calc R U . . .
C1A C 0.6720(4) 0.3336(8) 0.3016(4) 0.047(2) Uani 0.683(6) 1 d D U P C 1
H1AA H 0.7047 0.3558 0.2804 0.056 Uiso 0.683(6) 1 calc R U P C 1
H1AB H 0.6744 0.3672 0.3395 0.056 Uiso 0.683(6) 1 calc R U P C 1
ClA1 Cl 0.67047(15) 0.1876(3) 0.30784(17) 0.0749(11) Uani 0.683(6) 1 d D U P C
1
ClA2 Cl 0.61354(11) 0.3860(3) 0.26656(12) 0.0742(11) Uani 0.683(6) 1 d D U P C
1
C1F C 0.6667(19) 0.154(2) 0.244(2) 0.171(9) Uani 0.317(6) 1 d D U P C 2
H1FA H 0.6612 0.1300 0.2044 0.206 Uiso 0.317(6) 1 calc R U P C 2
H1FB H 0.7011 0.1218 0.2576 0.206 Uiso 0.317(6) 1 calc R U P C 2
ClF1 Cl 0.6114(9) 0.1084(19) 0.2868(10) 0.233(7) Uani 0.317(6) 1 d D U P C 2
ClF2 Cl 0.6688(8) 0.3035(15) 0.2480(9) 0.182(5) Uani 0.317(6) 1 d D U P C 2
C1B C 0.2215(8) 0.6962(12) 0.6154(5) 0.051(3) Uani 0.693(8) 1 d D U P D 1
H1BA H 0.1821 0.6995 0.6223 0.061 Uiso 0.693(8) 1 calc R U P D 1
H1BB H 0.2319 0.6167 0.6124 0.061 Uiso 0.693(8) 1 calc R U P D 1
ClB1 Cl 0.23595(16) 0.7636(3) 0.55128(17) 0.0667(11) Uani 0.693(8) 1 d D U P D
1
ClB2 Cl 0.2554(2) 0.7559(4) 0.67224(16) 0.0805(15) Uani 0.693(8) 1 d D U P D 1
C1C C 0.2190(19) 0.678(3) 0.6226(14) 0.049(4) Uani 0.307(8) 1 d D U P D 2
H1CA H 0.1825 0.6634 0.6073 0.059 Uiso 0.307(8) 1 calc R U P D 2
H1CB H 0.2318 0.6105 0.6421 0.059 Uiso 0.307(8) 1 calc R U P D 2
ClC1 Cl 0.2159(5) 0.7891(6) 0.6702(3) 0.064(3) Uani 0.307(8) 1 d D U P D 2
ClC2 Cl 0.2636(5) 0.7112(9) 0.5670(4) 0.091(3) Uani 0.307(8) 1 d D U P D 2
C1D C 0.2808(7) 0.3205(12) 0.4312(4) 0.0340(18) Uani 0.717(5) 1 d D U P E 1
H1DA H 0.2736 0.3875 0.4080 0.041 Uiso 0.717(5) 1 calc R U P E 1
H1DB H 0.3145 0.3338 0.4527 0.041 Uiso 0.717(5) 1 calc R U P E 1
ClD1 Cl 0.28991(9) 0.20581(14) 0.38715(9) 0.0299(5) Uani 0.717(5) 1 d D U P E 1
ClD2 Cl 0.22651(11) 0.3005(2) 0.47890(11) 0.0540(8) Uani 0.717(5) 1 d D U P E 1
C1E C 0.279(2) 0.312(3) 0.4398(9) 0.047(3) Uani 0.283(5) 1 d D U P E 2
H1EA H 0.3181 0.3149 0.4337 0.056 Uiso 0.283(5) 1 calc R U P E 2
H1EB H 0.2648 0.3892 0.4425 0.056 Uiso 0.283(5) 1 calc R U P E 2
ClE1 Cl 0.2640(5) 0.2387(8) 0.5019(4) 0.084(3) Uani 0.283(5) 1 d D U P E 2
ClE2 Cl 0.2469(6) 0.2418(9) 0.3830(5) 0.103(4) Uani 0.283(5) 1 d D U P E 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
Si1 C59 1.858(5) . ?
Si1 C65 1.868(5) . ?
Si1 C9 1.877(5) . ?
Si1 C4 1.888(5) . ?
C2 N3 1.350(6) . ?
C2 N1 1.362(6) . ?
C2 Cu1 1.898(5) . ?
Cu1 Cl1 2.1116(15) . ?
N1 C5 1.367(7) . ?
N1 C11 1.433(6) . ?
N3 C4 1.399(6) . ?
N3 C23 1.440(6) . ?
C4 C5 1.350(7) . ?
C7 N6 1.349(6) . ?
C7 N8 1.363(6) . ?
C7 Cu2 1.875(5) . ?
C9 C10 1.355(7) . ?
C9 N8 1.405(6) . ?
C10 N6 1.383(7) . ?
Cu2 Cl2 2.1152(14) . ?
N6 C35 1.454(6) . ?
N8 C47 1.454(6) . ?
C23 C28 1.391(6) . ?
C23 C24 1.416(6) . ?
C24 C25 1.395(7) . ?
C24 C29 1.513(6) . ?
C25 C26 1.386(7) . ?
C26 C27 1.385(6) . ?
C27 C28 1.406(6) . ?
C28 C32 1.518(6) . ?
C32 C33 1.526(6) . ?
C32 C34 1.531(7) . ?
C29 C31 1.528(7) . ?
C29 C30 1.531(7) . ?
C11 C12 1.395(7) . ?
C11 C16 1.407(6) . ?
C13 C14 1.374(7) . ?
C13 C12 1.383(6) . ?
C14 C15 1.366(8) . ?
C15 C16 1.395(7) . ?
C16 C20 1.514(10) . ?
C16 C20' 1.52(2) . ?
C20 C22 1.532(12) . ?
C20 C21 1.539(12) . ?
C12 C17' 1.504(17) . ?
C12 C17 1.552(8) . ?
C17 C19 1.520(9) . ?
C17 C18 1.534(9) . ?
C47 C48 1.395(6) . ?
C47 C52 1.401(6) . ?
C48 C49 1.390(7) . ?
C48 C53 1.519(6) . ?
C49 C50 1.382(7) . ?
C50 C51 1.376(7) . ?
C51 C52 1.386(6) . ?
C52 C56 1.522(6) . ?
C56 C57 1.525(7) . ?
C56 C58 1.538(6) . ?
C53 C55 1.539(6) . ?
C53 C54 1.540(6) . ?
C35 C36 1.384(6) . ?
C35 C40 1.384(6) . ?
C36 C37 1.405(11) . ?
C36 C37' 1.412(14) . ?
C36 C41 1.517(11) . ?
C36 C41' 1.533(14) . ?
C37 C38 1.376(13) . ?
C38 C39 1.377(13) . ?
C39 C40 1.414(12) . ?
C40 C39' 1.378(15) . ?
C40 C44' 1.534(15) . ?
C40 C44 1.546(11) . ?
C44 C46 1.521(13) . ?
C44 C45 1.548(13) . ?
C41 C43 1.520(13) . ?
C41 C42 1.533(13) . ?
C37' C38' 1.375(15) . ?
C38' C39' 1.362(16) . ?
C44' C46' 1.519(16) . ?
C44' C45' 1.519(17) . ?
C41' C42' 1.527(17) . ?
C41' C43' 1.530(16) . ?
C17' C19' 1.521(18) . ?
C17' C18' 1.532(18) . ?
C20' C22' 1.52(2) . ?
C20' C21' 1.53(2) . ?
C59 C64 1.402(7) . ?
C59 C60 1.412(7) . ?
C60 C61 1.378(7) . ?
C61 C62 1.390(8) . ?
C62 C63 1.367(8) . ?
C63 C64 1.393(7) . ?
C65 C70 1.393(7) . ?
C65 C66 1.406(7) . ?
C66 C67 1.386(8) . ?
C67 C68 1.375(9) . ?
C68 C69 1.388(8) . ?
C69 C70 1.389(7) . ?
C1A ClA1 1.758(9) . ?
C1A ClA2 1.784(8) . ?
C1F ClF1 1.79(2) . ?
C1F ClF2 1.80(2) . ?
C1B ClB2 1.746(14) . ?
C1B ClB1 1.762(12) . ?
C1C ClC1 1.75(2) . ?
C1C ClC2 1.77(2) . ?
C1D ClD1 1.744(13) . ?
C1D ClD2 1.775(12) . ?
C1E ClE1 1.76(2) . ?
C1E ClE2 1.77(2) . ?

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
C59 Si1 C65 110.34(15) . . ?
C59 Si1 C9 114.9(2) . . ?
C65 Si1 C9 109.0(2) . . ?
C59 Si1 C4 108.9(2) . . ?
C65 Si1 C4 114.9(2) . . ?
C9 Si1 C4 98.63(14) . . ?
N3 C2 N1 104.5(4) . . ?
N3 C2 Cu1 133.6(4) . . ?
N1 C2 Cu1 121.9(3) . . ?
C2 Cu1 Cl1 174.84(15) . . ?
C2 N1 C5 110.4(4) . . ?
C2 N1 C11 126.1(4) . . ?
C5 N1 C11 123.5(4) . . ?
C2 N3 C4 111.8(4) . . ?
C2 N3 C23 122.8(4) . . ?
C4 N3 C23 125.5(4) . . ?
C5 C4 N3 104.6(4) . . ?
C5 C4 Si1 124.7(4) . . ?
N3 C4 Si1 130.6(4) . . ?
C4 C5 N1 108.8(4) . . ?
N6 C7 N8 103.5(4) . . ?
N6 C7 Cu2 122.7(3) . . ?
N8 C7 Cu2 133.8(3) . . ?
C10 C9 N8 104.2(4) . . ?
C10 C9 Si1 124.1(4) . . ?
N8 C9 Si1 131.3(3) . . ?
C9 C10 N6 108.2(4) . . ?
C7 Cu2 Cl2 173.46(14) . . ?
C7 N6 C10 111.6(4) . . ?
C7 N6 C35 125.7(4) . . ?
C10 N6 C35 122.5(4) . . ?
C7 N8 C9 112.5(4) . . ?
C7 N8 C47 123.4(4) . . ?
C9 N8 C47 124.1(4) . . ?
C28 C23 C24 123.2(4) . . ?
C28 C23 N3 118.9(4) . . ?
C24 C23 N3 117.9(4) . . ?
C25 C24 C23 116.5(4) . . ?
C25 C24 C29 121.1(4) . . ?
C23 C24 C29 122.4(4) . . ?
C26 C25 C24 121.6(4) . . ?
C27 C26 C25 120.5(5) . . ?
C26 C27 C28 120.4(5) . . ?
C23 C28 C27 117.7(4) . . ?
C23 C28 C32 122.5(4) . . ?
C27 C28 C32 119.6(4) . . ?
C28 C32 C33 112.9(4) . . ?
C28 C32 C34 110.1(4) . . ?
C33 C32 C34 109.7(4) . . ?
C24 C29 C31 110.2(4) . . ?
C24 C29 C30 113.5(5) . . ?
C31 C29 C30 108.0(4) . . ?
C12 C11 C16 122.8(4) . . ?
C12 C11 N1 117.9(4) . . ?
C16 C11 N1 119.3(4) . . ?
C14 C13 C12 121.3(5) . . ?
C15 C14 C13 121.2(5) . . ?
C14 C15 C16 120.5(5) . . ?
C15 C16 C11 117.1(5) . . ?
C15 C16 C20 120.1(7) . . ?
C11 C16 C20 122.7(7) . . ?
C15 C16 C20' 123(2) . . ?
C11 C16 C20' 119.8(19) . . ?
C16 C20 C22 111.7(8) . . ?
C16 C20 C21 113.6(10) . . ?
C22 C20 C21 111.3(10) . . ?
C13 C12 C11 117.1(4) . . ?
C13 C12 C17' 122.1(11) . . ?
C11 C12 C17' 118.9(10) . . ?
C13 C12 C17 121.9(5) . . ?
C11 C12 C17 120.6(5) . . ?
C19 C17 C18 109.4(6) . . ?
C19 C17 C12 111.7(5) . . ?
C18 C17 C12 113.5(6) . . ?
C48 C47 C52 123.6(4) . . ?
C48 C47 N8 118.4(4) . . ?
C52 C47 N8 118.1(4) . . ?
C49 C48 C47 117.0(4) . . ?
C49 C48 C53 120.9(4) . . ?
C47 C48 C53 122.1(4) . . ?
C50 C49 C48 120.9(5) . . ?
C51 C50 C49 120.5(5) . . ?
C50 C51 C52 121.4(5) . . ?
C51 C52 C47 116.7(4) . . ?
C51 C52 C56 120.9(4) . . ?
C47 C52 C56 122.4(4) . . ?
C52 C56 C57 110.5(4) . . ?
C52 C56 C58 112.9(4) . . ?
C57 C56 C58 110.4(4) . . ?
C48 C53 C55 112.4(4) . . ?
C48 C53 C54 109.8(4) . . ?
C55 C53 C54 109.3(4) . . ?
C36 C35 C40 124.2(4) . . ?
C36 C35 N6 117.5(4) . . ?
C40 C35 N6 118.3(4) . . ?
C35 C36 C37 118.8(7) . . ?
C35 C36 C37' 113.9(9) . . ?
C35 C36 C41 122.1(7) . . ?
C37 C36 C41 119.1(9) . . ?
C35 C36 C41' 122.2(9) . . ?
C37' C36 C41' 123.8(12) . . ?
C38 C37 C36 118.6(11) . . ?
C37 C38 C39 120.9(12) . . ?
C38 C39 C40 122.5(12) . . ?
C39' C40 C35 117.4(10) . . ?
C35 C40 C39 114.7(8) . . ?
C39' C40 C44' 120.4(12) . . ?
C35 C40 C44' 120.0(10) . . ?
C35 C40 C44 125.5(7) . . ?
C39 C40 C44 118.3(9) . . ?
C46 C44 C40 114.0(10) . . ?
C46 C44 C45 109.2(9) . . ?
C40 C44 C45 109.6(9) . . ?
C36 C41 C43 108.1(9) . . ?
C36 C41 C42 112.1(10) . . ?
C43 C41 C42 109.6(11) . . ?
C38' C37' C36 122.6(14) . . ?
C39' C38' C37' 119.1(15) . . ?
C38' C39' C40 121.1(15) . . ?
C46' C44' C45' 113.5(16) . . ?
C46' C44' C40 107.5(14) . . ?
C45' C44' C40 110.7(15) . . ?
C42' C41' C43' 111.4(15) . . ?
C42' C41' C36 112.3(13) . . ?
C43' C41' C36 114.9(12) . . ?
C12 C17' C19' 104.0(16) . . ?
C12 C17' C18' 113.7(17) . . ?
C19' C17' C18' 110.8(19) . . ?
C16 C20' C22' 110(2) . . ?
C16 C20' C21' 113(2) . . ?
C22' C20' C21' 111(2) . . ?
C64 C59 C60 117.3(4) . . ?
C64 C59 Si1 120.5(4) . . ?
C60 C59 Si1 122.2(4) . . ?
C61 C60 C59 121.3(5) . . ?
C60 C61 C62 119.8(5) . . ?
C63 C62 C61 120.4(5) . . ?
C62 C63 C64 120.3(5) . . ?
C63 C64 C59 120.9(5) . . ?
C70 C65 C66 117.6(5) . . ?
C70 C65 Si1 121.6(4) . . ?
C66 C65 Si1 120.8(4) . . ?
C67 C66 C65 120.6(5) . . ?
C68 C67 C66 120.6(5) . . ?
C67 C68 C69 120.2(5) . . ?
C68 C69 C70 119.2(5) . . ?
C69 C70 C65 121.8(5) . . ?
ClA1 C1A ClA2 111.9(5) . . ?
ClF1 C1F ClF2 107.2(18) . . ?
ClB2 C1B ClB1 112.6(7) . . ?
ClC1 C1C ClC2 110.2(14) . . ?
ClD1 C1D ClD2 112.0(6) . . ?
ClE1 C1E ClE2 108.3(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 C2 N1 C5 0.8(5) . . . . ?
Cu1 C2 N1 C5 -179.6(3) . . . . ?
N3 C2 N1 C11 179.2(4) . . . . ?
Cu1 C2 N1 C11 -1.3(6) . . . . ?
N1 C2 N3 C4 -0.3(5) . . . . ?
Cu1 C2 N3 C4 -179.8(3) . . . . ?
N1 C2 N3 C23 -179.5(4) . . . . ?
Cu1 C2 N3 C23 1.1(7) . . . . ?
C2 N3 C4 C5 -0.3(5) . . . . ?
C23 N3 C4 C5 178.8(4) . . . . ?
C2 N3 C4 Si1 176.7(3) . . . . ?
C23 N3 C4 Si1 -4.2(6) . . . . ?
C59 Si1 C4 C5 86.2(5) . . . . ?
C65 Si1 C4 C5 -149.5(4) . . . . ?
C9 Si1 C4 C5 -33.9(5) . . . . ?
C59 Si1 C4 N3 -90.3(4) . . . . ?
C65 Si1 C4 N3 34.0(5) . . . . ?
C9 Si1 C4 N3 149.7(4) . . . . ?
N3 C4 C5 N1 0.8(5) . . . . ?
Si1 C4 C5 N1 -176.4(3) . . . . ?
C2 N1 C5 C4 -1.0(5) . . . . ?
C11 N1 C5 C4 -179.4(4) . . . . ?
C59 Si1 C9 C10 -150.5(4) . . . . ?
C65 Si1 C9 C10 85.1(5) . . . . ?
C4 Si1 C9 C10 -35.0(5) . . . . ?
C59 Si1 C9 N8 37.8(5) . . . . ?
C65 Si1 C9 N8 -86.5(5) . . . . ?
C4 Si1 C9 N8 153.3(4) . . . . ?
N8 C9 C10 N6 -1.5(5) . . . . ?
Si1 C9 C10 N6 -175.1(3) . . . . ?
N8 C7 N6 C10 -1.6(5) . . . . ?
Cu2 C7 N6 C10 178.6(3) . . . . ?
N8 C7 N6 C35 -176.9(4) . . . . ?
Cu2 C7 N6 C35 3.3(7) . . . . ?
C9 C10 N6 C7 2.1(6) . . . . ?
C9 C10 N6 C35 177.6(4) . . . . ?
N6 C7 N8 C9 0.6(5) . . . . ?
Cu2 C7 N8 C9 -179.7(4) . . . . ?
N6 C7 N8 C47 -177.4(4) . . . . ?
Cu2 C7 N8 C47 2.3(7) . . . . ?
C10 C9 N8 C7 0.6(5) . . . . ?
Si1 C9 N8 C7 173.5(4) . . . . ?
C10 C9 N8 C47 178.6(4) . . . . ?
Si1 C9 N8 C47 -8.5(7) . . . . ?
C2 N3 C23 C28 -90.7(5) . . . . ?
C4 N3 C23 C28 90.2(6) . . . . ?
C2 N3 C23 C24 89.1(6) . . . . ?
C4 N3 C23 C24 -89.9(6) . . . . ?
C28 C23 C24 C25 2.5(7) . . . . ?
N3 C23 C24 C25 -177.4(5) . . . . ?
C28 C23 C24 C29 179.8(5) . . . . ?
N3 C23 C24 C29 -0.1(7) . . . . ?
C23 C24 C25 C26 -0.4(8) . . . . ?
C29 C24 C25 C26 -177.8(5) . . . . ?
C24 C25 C26 C27 -1.4(9) . . . . ?
C25 C26 C27 C28 1.2(9) . . . . ?
C24 C23 C28 C27 -2.6(7) . . . . ?
N3 C23 C28 C27 177.3(4) . . . . ?
C24 C23 C28 C32 -177.7(4) . . . . ?
N3 C23 C28 C32 2.2(7) . . . . ?
C26 C27 C28 C23 0.7(8) . . . . ?
C26 C27 C28 C32 175.9(5) . . . . ?
C23 C28 C32 C33 -136.1(5) . . . . ?
C27 C28 C32 C33 48.9(6) . . . . ?
C23 C28 C32 C34 100.9(5) . . . . ?
C27 C28 C32 C34 -74.1(6) . . . . ?
C25 C24 C29 C31 87.0(6) . . . . ?
C23 C24 C29 C31 -90.2(6) . . . . ?
C25 C24 C29 C30 -34.3(7) . . . . ?
C23 C24 C29 C30 148.5(5) . . . . ?
C2 N1 C11 C12 97.9(6) . . . . ?
C5 N1 C11 C12 -83.9(6) . . . . ?
C2 N1 C11 C16 -84.7(6) . . . . ?
C5 N1 C11 C16 93.4(6) . . . . ?
C12 C13 C14 C15 2.8(10) . . . . ?
C13 C14 C15 C16 -2.7(10) . . . . ?
C14 C15 C16 C11 1.3(9) . . . . ?
C14 C15 C16 C20 178.4(8) . . . . ?
C14 C15 C16 C20' -172.9(17) . . . . ?
C12 C11 C16 C15 0.1(8) . . . . ?
N1 C11 C16 C15 -177.1(5) . . . . ?
C12 C11 C16 C20 -176.9(7) . . . . ?
N1 C11 C16 C20 5.9(10) . . . . ?
C12 C11 C16 C20' 174.5(17) . . . . ?
N1 C11 C16 C20' -2.7(17) . . . . ?
C15 C16 C20 C22 -65.6(13) . . . . ?
C11 C16 C20 C22 111.4(10) . . . . ?
C20' C16 C20 C22 -178(19) . . . . ?
C15 C16 C20 C21 61.3(13) . . . . ?
C11 C16 C20 C21 -121.7(11) . . . . ?
C20' C16 C20 C21 -51(18) . . . . ?
C14 C13 C12 C11 -1.3(9) . . . . ?
C14 C13 C12 C17' 162.6(11) . . . . ?
C14 C13 C12 C17 -174.2(6) . . . . ?
C16 C11 C12 C13 -0.1(8) . . . . ?
N1 C11 C12 C13 177.1(5) . . . . ?
C16 C11 C12 C17' -164.5(11) . . . . ?
N1 C11 C12 C17' 12.7(12) . . . . ?
C16 C11 C12 C17 172.9(6) . . . . ?
N1 C11 C12 C17 -9.9(8) . . . . ?
C13 C12 C17 C19 84.0(8) . . . . ?
C11 C12 C17 C19 -88.6(7) . . . . ?
C17' C12 C17 C19 -179(4) . . . . ?
C13 C12 C17 C18 -40.2(9) . . . . ?
C11 C12 C17 C18 147.1(6) . . . . ?
C17' C12 C17 C18 57(3) . . . . ?
C7 N8 C47 C48 90.8(6) . . . . ?
C9 N8 C47 C48 -87.0(6) . . . . ?
C7 N8 C47 C52 -88.8(5) . . . . ?
C9 N8 C47 C52 93.4(5) . . . . ?
C52 C47 C48 C49 1.4(7) . . . . ?
N8 C47 C48 C49 -178.2(5) . . . . ?
C52 C47 C48 C53 179.4(5) . . . . ?
N8 C47 C48 C53 -0.2(7) . . . . ?
C47 C48 C49 C50 -0.1(8) . . . . ?
C53 C48 C49 C50 -178.2(5) . . . . ?
C48 C49 C50 C51 -1.4(9) . . . . ?
C49 C50 C51 C52 1.8(9) . . . . ?
C50 C51 C52 C47 -0.6(8) . . . . ?
C50 C51 C52 C56 176.8(5) . . . . ?
C48 C47 C52 C51 -1.0(7) . . . . ?
N8 C47 C52 C51 178.6(4) . . . . ?
C48 C47 C52 C56 -178.4(5) . . . . ?
N8 C47 C52 C56 1.2(7) . . . . ?
C51 C52 C56 C57 -77.9(6) . . . . ?
C47 C52 C56 C57 99.4(6) . . . . ?
C51 C52 C56 C58 46.3(6) . . . . ?
C47 C52 C56 C58 -136.5(5) . . . . ?
C49 C48 C53 C55 -33.7(7) . . . . ?
C47 C48 C53 C55 148.3(5) . . . . ?
C49 C48 C53 C54 88.2(6) . . . . ?
C47 C48 C53 C54 -89.8(6) . . . . ?
C7 N6 C35 C36 96.5(6) . . . . ?
C10 N6 C35 C36 -78.3(6) . . . . ?
C7 N6 C35 C40 -85.1(7) . . . . ?
C10 N6 C35 C40 100.1(6) . . . . ?
C40 C35 C36 C37 6.5(11) . . . . ?
N6 C35 C36 C37 -175.1(8) . . . . ?
C40 C35 C36 C37' -11.9(12) . . . . ?
N6 C35 C36 C37' 166.4(10) . . . . ?
C40 C35 C36 C41 -175.5(8) . . . . ?
N6 C35 C36 C41 2.9(9) . . . . ?
C40 C35 C36 C41' 168.4(9) . . . . ?
N6 C35 C36 C41' -13.3(11) . . . . ?
C35 C36 C37 C38 -5.9(15) . . . . ?
C37' C36 C37 C38 72(5) . . . . ?
C41 C36 C37 C38 176.0(11) . . . . ?
C41' C36 C37 C38 -168.8(12) . . . . ?
C36 C37 C38 C39 4(2) . . . . ?
C37 C38 C39 C40 -3(2) . . . . ?
C36 C35 C40 C39' 11.5(14) . . . . ?
N6 C35 C40 C39' -166.9(12) . . . . ?
C36 C35 C40 C39 -5.0(12) . . . . ?
N6 C35 C40 C39 176.7(9) . . . . ?
C36 C35 C40 C44' 174.6(10) . . . . ?
N6 C35 C40 C44' -3.8(12) . . . . ?
C36 C35 C40 C44 -170.9(8) . . . . ?
N6 C35 C40 C44 10.7(10) . . . . ?
C38 C39 C40 C39' -101(6) . . . . ?
C38 C39 C40 C35 3.2(18) . . . . ?
C38 C39 C40 C44' -176.3(14) . . . . ?
C38 C39 C40 C44 170.3(12) . . . . ?
C39' C40 C44 C46 -76.9(17) . . . . ?
C35 C40 C44 C46 105.5(11) . . . . ?
C39 C40 C44 C46 -59.9(15) . . . . ?
C44' C40 C44 C46 175(7) . . . . ?
C39' C40 C44 C45 45.9(16) . . . . ?
C35 C40 C44 C45 -131.7(9) . . . . ?
C39 C40 C44 C45 62.8(14) . . . . ?
C44' C40 C44 C45 -62(6) . . . . ?
C35 C36 C41 C43 -135.4(10) . . . . ?
C37 C36 C41 C43 42.6(15) . . . . ?
C37' C36 C41 C43 62.3(15) . . . . ?
C41' C36 C41 C43 -40(5) . . . . ?
C35 C36 C41 C42 103.7(12) . . . . ?
C37 C36 C41 C42 -78.3(13) . . . . ?
C37' C36 C41 C42 -58.6(15) . . . . ?
C41' C36 C41 C42 -161(7) . . . . ?
C35 C36 C37' C38' 11.0(19) . . . . ?
C37 C36 C37' C38' -99(5) . . . . ?
C41 C36 C37' C38' 174.6(13) . . . . ?
C41' C36 C37' C38' -169.3(14) . . . . ?
C36 C37' C38' C39' -10(3) . . . . ?
C37' C38' C39' C40 9(3) . . . . ?
C35 C40 C39' C38' -9(2) . . . . ?
C39 C40 C39' C38' 74(6) . . . . ?
C44' C40 C39' C38' -172.5(16) . . . . ?
C44 C40 C39' C38' 172.7(15) . . . . ?
C39' C40 C44' C46' -77(2) . . . . ?
C35 C40 C44' C46' 120.6(15) . . . . ?
C39 C40 C44' C46' -60(2) . . . . ?
C44 C40 C44' C46' 2(5) . . . . ?
C39' C40 C44' C45' 48(2) . . . . ?
C35 C40 C44' C45' -115.0(16) . . . . ?
C39 C40 C44' C45' 65(2) . . . . ?
C44 C40 C44' C45' 127(7) . . . . ?
C35 C36 C41' C42' 139.4(13) . . . . ?
C37 C36 C41' C42' -58.3(18) . . . . ?
C37' C36 C41' C42' -40(2) . . . . ?
C41 C36 C41' C42' 46(5) . . . . ?
C35 C36 C41' C43' -91.9(17) . . . . ?
C37 C36 C41' C43' 70.4(18) . . . . ?
C37' C36 C41' C43' 88.4(18) . . . . ?
C41 C36 C41' C43' 174(7) . . . . ?
C13 C12 C17' C19' 49(2) . . . . ?
C11 C12 C17' C19' -147.3(15) . . . . ?
C17 C12 C17' C19' -47(3) . . . . ?
C13 C12 C17' C18' -71(2) . . . . ?
C11 C12 C17' C18' 92(2) . . . . ?
C17 C12 C17' C18' -167(5) . . . . ?
C15 C16 C20' C22' -57(3) . . . . ?
C11 C16 C20' C22' 129(2) . . . . ?
C20 C16 C20' C22' 15(16) . . . . ?
C15 C16 C20' C21' 68(3) . . . . ?
C11 C16 C20' C21' -106(3) . . . . ?
C20 C16 C20' C21' 140(20) . . . . ?
C65 Si1 C59 C64 35.5(5) . . . . ?
C9 Si1 C59 C64 -88.2(4) . . . . ?
C4 Si1 C59 C64 162.4(4) . . . . ?
C65 Si1 C59 C60 -143.4(3) . . . . ?
C9 Si1 C59 C60 93.0(5) . . . . ?
C4 Si1 C59 C60 -16.5(5) . . . . ?
C64 C59 C60 C61 -0.5(7) . . . . ?
Si1 C59 C60 C61 178.4(4) . . . . ?
C59 C60 C61 C62 0.9(8) . . . . ?
C60 C61 C62 C63 -0.4(8) . . . . ?
C61 C62 C63 C64 -0.5(9) . . . . ?
C62 C63 C64 C59 0.9(8) . . . . ?
C60 C59 C64 C63 -0.4(8) . . . . ?
Si1 C59 C64 C63 -179.3(4) . . . . ?
C59 Si1 C65 C70 -144.6(3) . . . . ?
C9 Si1 C65 C70 -17.6(5) . . . . ?
C4 Si1 C65 C70 91.9(4) . . . . ?
C59 Si1 C65 C66 34.1(5) . . . . ?
C9 Si1 C65 C66 161.1(4) . . . . ?
C4 Si1 C65 C66 -89.4(4) . . . . ?
C70 C65 C66 C67 -0.5(8) . . . . ?
Si1 C65 C66 C67 -179.2(4) . . . . ?
C65 C66 C67 C68 1.7(9) . . . . ?
C66 C67 C68 C69 -1.6(9) . . . . ?
C67 C68 C69 C70 0.5(8) . . . . ?
C68 C69 C70 C65 0.7(8) . . . . ?
C66 C65 C70 C69 -0.7(7) . . . . ?
Si1 C65 C70 C69 178.0(4) . . . . ?

_refine_diff_density_max         0.824
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.064

_shelxl_version_number           2013-4



_database_code_depnum_ccdc_archive 'CCDC 982104'
