 
data_LQQ(1)
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C44 H60 N5 O8 Si' 
_chemical_formula_weight          815.06 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0311   0.0180 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Si'  'Si'   0.2541   0.3302 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            triclinic 
_symmetry_space_group_name_H-M    P-1
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    12.6657(8) 
_cell_length_b                    13.5105(9) 
_cell_length_c                    15.0507(9) 
_cell_angle_alpha                 102.063(4) 
_cell_angle_beta                  110.663(4) 
_cell_angle_gamma                 96.127(5) 
_cell_volume                      2310.3(3) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     123(2) 
_cell_measurement_reflns_used     8057 
_cell_measurement_theta_min       6.52 
_cell_measurement_theta_max       71.87  
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.1 
_exptl_crystal_size_mid           0.1
_exptl_crystal_size_min           0.1
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.172 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              874 
_exptl_absorpt_coefficient_mu     0.888 
_exptl_absorpt_correction_type    numerical
_exptl_absorpt_correction_T_min   0.8524
_exptl_absorpt_correction_T_max   1.0000 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 'CrystalClear (Rigaku/MSC Inc., 2006)' was used for absorption correction
; 
 
_diffrn_ambient_temperature       123(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'rotating anode' 
_diffrn_detector                  'curved image-plate'
_diffrn_measurement_device        'quarter Χ-circle diffractometer' 
_diffrn_measurement_device_type   'Rigaku R-Axis Rapid' 
_diffrn_measurement_method        'phi or omega oscillation scans' 
_diffrn_detector_area_resol_mean  10 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             33089 
_diffrn_reflns_av_R_equivalents   0.0264 
_diffrn_reflns_av_sigmaI/netI     0.0221 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          6.52 
_diffrn_reflns_theta_max          71.87 
_reflns_number_total              8057 
_reflns_number_gt                 6896 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'CrystalClear (Rigaku/MSC Inc., 2006)' 
_computing_cell_refinement        'CrystalClear (Rigaku/MSC Inc., 2006)' 
_computing_data_reduction         'CrystalClear (Rigaku/MSC Inc., 2006)' 
_computing_structure_solution     'SUPERFLIP (Palatinus, 2006)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'WinGX publication routines (Farrugia, 1999)'
_computing_publication_material   'WinGX publication routines (Farrugia, 1999)' 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.1014P)²+0.7541P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0000
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          8057 
_refine_ls_number_parameters      543 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0673 
_refine_ls_R_factor_gt            0.0619 
_refine_ls_wR_factor_ref          0.1700 
_refine_ls_wR_factor_gt           0.1626 
_refine_ls_goodness_of_fit_ref    1.106 
_refine_ls_restrained_S_all       1.106 
_refine_ls_shift/su_max           0.049
_refine_ls_shift/su_mean          0.028 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Si01 Si 0.78802(5) 0.76545(5) 0.27861(4) 0.04186(18) Uani 1 1 d . . . 
O5 O 1.28818(12) -0.06522(11) 0.22437(10) 0.0390(3) Uani 1 1 d . . . 
O6 O 0.94405(12) 0.24034(12) -0.10706(10) 0.0407(4) Uani 1 1 d . . . 
N3 N 1.03621(13) 0.11346(12) 0.18989(11) 0.0314(4) Uani 1 1 d . . . 
O1 O 0.94599(13) 0.60541(11) 0.32049(10) 0.0376(3) Uani 1 1 d . . . 
O3 O 0.76909(13) 0.48697(12) 0.54054(10) 0.0443(4) Uani 1 1 d . . . 
O2 O 0.96744(13) 0.46106(11) 0.22901(10) 0.0402(3) Uani 1 1 d . . . 
N1 N 0.91865(13) 0.35416(13) 0.35090(11) 0.0316(4) Uani 1 1 d . . . 
N4 N 0.97633(14) 0.20323(13) 0.04048(11) 0.0335(4) Uani 1 1 d . . . 
H4 H 0.9562 0.2149 0.0900 0.040 Uiso 1 1 calc R . . 
O4 O 0.99882(14) 0.01709(12) 0.37940(11) 0.0440(4) Uani 1 1 d . . . 
N2 N 0.94772(15) 0.15971(13) 0.33090(12) 0.0357(4) Uani 1 1 d . . . 
H2 H 0.9488 0.1939 0.2889 0.043 Uiso 1 1 calc R . . 
O7 O 0.62593(14) 0.18668(14) -0.02511(12) 0.0560(5) Uani 1 1 d . . . 
C013 C 0.90518(16) 0.45067(16) 0.36072(13) 0.0326(4) Uani 1 1 d . . . 
C014 C 1.09201(16) 0.09740(15) 0.12674(13) 0.0307(4) Uani 1 1 d . . . 
C015 C 0.94397(16) 0.50473(16) 0.29640(13) 0.0337(4) Uani 1 1 d . . . 
C016 C 1.06036(16) 0.06357(15) 0.25885(13) 0.0323(4) Uani 1 1 d . . . 
O8 O 0.68058(12) 0.26796(15) 0.13660(11) 0.0539(5) Uani 1 1 d . . . 
N5 N 0.80103(14) 0.29222(14) 0.06315(12) 0.0375(4) Uani 1 1 d . . . 
H5 H 0.8529 0.3189 0.1213 0.045 Uiso 1 1 calc R . . 
C019 C 0.99857(17) 0.07671(16) 0.32878(14) 0.0343(4) Uani 1 1 d . . . 
C020 C 1.14096(17) -0.00136(16) 0.27440(14) 0.0351(4) Uani 1 1 d . . . 
H020 H 1.1521 -0.0361 0.3232 0.042 Uiso 1 1 calc R . . 
C021 C 0.81750(17) 0.44841(17) 0.47732(13) 0.0365(5) Uani 1 1 d . . . 
C022 C 1.06208(16) 0.14398(15) 0.04662(13) 0.0325(4) Uani 1 1 d . . . 
C023 C 1.22903(17) 0.01922(16) 0.06706(14) 0.0344(4) Uani 1 1 d . . . 
H023 H 1.2843 -0.0218 0.0732 0.041 Uiso 1 1 calc R . . 
C024 C 0.88055(16) 0.30102(16) 0.40485(13) 0.0323(4) Uani 1 1 d . . . 
C025 C 0.93581(19) 0.76571(17) 0.27568(16) 0.0405(5) Uani 1 1 d . . . 
H02A H 0.9414 0.8000 0.2265 0.049 Uiso 1 1 calc R . . 
H02B H 0.9921 0.8069 0.3390 0.049 Uiso 1 1 calc R . . 
C026 C 1.19785(17) 0.06446(17) -0.00841(14) 0.0374(5) Uani 1 1 d . . . 
H026 H 1.2322 0.0535 -0.0540 0.045 Uiso 1 1 calc R . . 
C027 C 0.89339(17) 0.19589(16) 0.39430(14) 0.0349(4) Uani 1 1 d . . . 
C028 C 1.20263(16) -0.01195(16) 0.21536(14) 0.0335(4) Uani 1 1 d . . . 
C029 C 1.11487(17) 0.12748(17) -0.01938(14) 0.0364(5) Uani 1 1 d . . . 
H029 H 1.0957 0.1580 -0.0714 0.044 Uiso 1 1 calc R . . 
C030 C 0.85604(17) 0.50193(17) 0.42299(14) 0.0358(4) Uani 1 1 d . . . 
H030 H 0.8498 0.5706 0.4273 0.043 Uiso 1 1 calc R . . 
C031 C 0.92164(16) 0.24407(16) -0.03367(13) 0.0338(4) Uani 1 1 d . . . 
C032 C 1.17666(16) 0.03518(15) 0.13604(13) 0.0316(4) Uani 1 1 d . . . 
C033 C 0.78604(18) 0.28152(18) 0.51842(15) 0.0407(5) Uani 1 1 d . . . 
H033 H 0.7506 0.3089 0.5599 0.049 Uiso 1 1 calc R . . 
C034 C 0.9685(2) 0.66196(17) 0.25387(15) 0.0403(5) Uani 1 1 d . . . 
H03A H 0.9234 0.6240 0.1859 0.048 Uiso 1 1 calc R . . 
H03B H 1.0493 0.6708 0.2641 0.048 Uiso 1 1 calc R . . 
C035 C 0.82731(17) 0.34348(17) 0.46838(13) 0.0355(5) Uani 1 1 d . . . 
C036 C 0.7985(2) 0.18148(18) 0.50560(16) 0.0441(5) Uani 1 1 d . . . 
H036 H 0.7701 0.1408 0.5381 0.053 Uiso 1 1 calc R . . 
C037 C 0.69536(18) 0.24342(18) 0.05132(15) 0.0414(5) Uani 1 1 d . . . 
C038 C 0.82581(17) 0.29902(17) -0.02265(14) 0.0375(5) Uani 1 1 d . . . 
H038 H 0.7556 0.2649 -0.0805 0.045 Uiso 1 1 calc R . . 
C039 C 0.85322(19) 0.13764(17) 0.44451(15) 0.0409(5) Uani 1 1 d . . . 
H039 H 0.8621 0.0694 0.4382 0.049 Uiso 1 1 calc R . . 
C040 C 1.31756(18) -0.11770(19) 0.30050(15) 0.0412(5) Uani 1 1 d . . . 
H04A H 1.2602 -0.1799 0.2822 0.049 Uiso 1 1 calc R . . 
H04B H 1.3205 -0.0735 0.3614 0.049 Uiso 1 1 calc R . . 
C041 C 0.8047(2) 0.7973(2) 0.41032(16) 0.0505(6) Uani 1 1 d . . . 
H04C H 0.8448 0.8674 0.4423 0.076 Uiso 1 1 calc R . . 
H04D H 0.8478 0.7517 0.4426 0.076 Uiso 1 1 calc R . . 
H04E H 0.7301 0.7890 0.4137 0.076 Uiso 1 1 calc R . . 
C042 C 0.7236(2) 0.8644(2) 0.21875(17) 0.0543(6) Uani 1 1 d . . . 
H04F H 0.6460 0.8605 0.2149 0.081 Uiso 1 1 calc R . . 
H04G H 0.7237 0.8516 0.1536 0.081 Uiso 1 1 calc R . . 
H04H H 0.7680 0.9319 0.2569 0.081 Uiso 1 1 calc R . . 
C043 C 1.43421(19) -0.1449(2) 0.31398(16) 0.0465(6) Uani 1 1 d . . . 
H043 H 1.4319 -0.1810 0.2495 0.056 Uiso 1 1 calc R . . 
C044 C 0.85280(18) 0.41001(17) -0.02664(15) 0.0410(5) Uani 1 1 d . . . 
H04I H 0.8687 0.4095 -0.0852 0.049 Uiso 1 1 calc R . . 
H04J H 0.9224 0.4455 0.0299 0.049 Uiso 1 1 calc R . . 
C045 C 0.7544(2) 0.59236(18) 0.55172(17) 0.0458(5) Uani 1 1 d . A . 
H04K H 0.7064 0.6016 0.4888 0.055 Uiso 1 1 calc R . . 
H04L H 0.8285 0.6382 0.5751 0.055 Uiso 1 1 calc R . . 
C046 C 1.5271(2) -0.0484(2) 0.3552(2) 0.0630(7) Uani 1 1 d . . . 
H04M H 1.5302 -0.0119 0.4183 0.094 Uiso 1 1 calc R . . 
H04N H 1.5101 -0.0049 0.3111 0.094 Uiso 1 1 calc R . . 
H04O H 1.6001 -0.0672 0.3622 0.094 Uiso 1 1 calc R . . 
C047 C 0.7580(2) 0.47205(19) -0.0278(2) 0.0532(6) Uani 1 1 d . . . 
H047 H 0.7453 0.4763 0.0334 0.064 Uiso 1 1 calc R . . 
C048 C 0.7977(2) 0.5803(2) -0.0311(2) 0.0608(7) Uani 1 1 d . . . 
H04P H 0.8069 0.5778 -0.0921 0.091 Uiso 1 1 calc R . . 
H04Q H 0.8699 0.6108 0.0228 0.091 Uiso 1 1 calc R . . 
H04R H 0.7414 0.6211 -0.0262 0.091 Uiso 1 1 calc R . . 
C049 C 0.6893(2) 0.6381(2) 0.2094(2) 0.0662(7) Uani 1 1 d . . . 
H04S H 0.6160 0.6400 0.2142 0.099 Uiso 1 1 calc R . . 
H04T H 0.7217 0.5850 0.2369 0.099 Uiso 1 1 calc R . . 
H04U H 0.6796 0.6238 0.1414 0.099 Uiso 1 1 calc R . . 
C050 C 0.6983(2) 0.6173(2) 0.62494(19) 0.0580(7) Uani 1 1 d . . . 
C051 C 1.4564(2) -0.2182(3) 0.3803(2) 0.0724(9) Uani 1 1 d . . . 
H05A H 1.4641 -0.1825 0.4451 0.109 Uiso 1 1 calc R . . 
H05B H 1.5260 -0.2423 0.3837 0.109 Uiso 1 1 calc R . . 
H05C H 1.3931 -0.2760 0.3536 0.109 Uiso 1 1 calc R . . 
C052 C 0.6730(3) 0.7246(2) 0.6315(3) 0.0886(11) Uani 1 1 d . A . 
H05D H 0.6248 0.7288 0.5674 0.133 Uiso 1 1 calc R . . 
H05E H 0.7439 0.7738 0.6554 0.133 Uiso 1 1 calc R . . 
H05F H 0.6344 0.7395 0.6758 0.133 Uiso 1 1 calc R . . 
C053 C 0.5708(2) 0.2254(3) 0.14106(18) 0.0656(8) Uani 1 1 d . . . 
C054 C 0.4730(2) 0.2607(3) 0.0722(2) 0.0798(10) Uani 1 1 d . . . 
H05G H 0.4913 0.3343 0.0842 0.120 Uiso 1 1 calc R . . 
H05H H 0.4042 0.2419 0.0830 0.120 Uiso 1 1 calc R . . 
H05I H 0.4612 0.2284 0.0053 0.120 Uiso 1 1 calc R . . 
C055 C 0.6456(3) 0.4220(3) -0.1137(3) 0.0966(13) Uani 1 1 d . . . 
H05J H 0.5905 0.4659 -0.1147 0.145 Uiso 1 1 calc R . . 
H05K H 0.6168 0.3565 -0.1068 0.145 Uiso 1 1 calc R . . 
H05L H 0.6579 0.4119 -0.1740 0.145 Uiso 1 1 calc R . . 
C056 C 0.7682(4) 0.6148(4) 0.7193(3) 0.0777(13) Uani 0.75 1 d P A . 
H05M H 0.7290 0.6313 0.7630 0.117 Uiso 0.75 1 calc PR . . 
H05N H 0.8386 0.6644 0.7423 0.117 Uiso 0.75 1 calc PR . . 
H05O H 0.7852 0.5470 0.7178 0.117 Uiso 0.75 1 calc PR . . 
C057 C 0.5888(3) 0.2716(5) 0.2461(2) 0.145(2) Uani 1 1 d . . . 
H05P H 0.6526 0.2494 0.2888 0.218 Uiso 1 1 calc R . . 
H05Q H 0.5206 0.2495 0.2566 0.218 Uiso 1 1 calc R . . 
H05R H 0.6047 0.3455 0.2601 0.218 Uiso 1 1 calc R . . 
C058 C 0.5547(4) 0.1097(4) 0.1198(4) 0.1215(17) Uani 1 1 d . . . 
H05S H 0.5388 0.0807 0.0514 0.182 Uiso 1 1 calc R . . 
H05T H 0.4914 0.0834 0.1348 0.182 Uiso 1 1 calc R . . 
H05U H 0.6235 0.0912 0.1595 0.182 Uiso 1 1 calc R . . 
C200 C 0.5964(9) 0.5402(7) 0.6112(8) 0.058(3) Uani 0.25 1 d P A 1 
H20A H 0.5372 0.5320 0.5476 0.086 Uiso 0.25 1 calc PR A 1 
H20B H 0.5678 0.5638 0.6614 0.086 Uiso 0.25 1 calc PR A 1 
H20C H 0.6186 0.4750 0.6157 0.086 Uiso 0.25 1 calc PR A 1 
 
 
_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 
Si01 C042 1.865(2) . ? 
Si01 C049 1.866(3) . ? 
Si01 C041 1.868(2) . ? 
Si01 C025 1.888(2) . ? 
O5 C028 1.347(2) . ? 
O5 C040 1.431(2) . ? 
O6 C031 1.226(2) . ? 
N3 C016 1.318(2) . ? 
N3 C014 1.368(2) . ? 
O1 C015 1.327(2) . ? 
O1 C034 1.465(2) . ? 
O3 C021 1.351(2) . ? 
O3 C045 1.438(3) . ? 
O2 C015 1.211(2) . ? 
N1 C013 1.317(3) . ? 
N1 C024 1.362(2) . ? 
N4 C031 1.350(2) . ? 
N4 C022 1.405(2) . ? 
O4 C019 1.219(2) . ? 
N2 C019 1.352(2) . ? 
N2 C027 1.401(2) . ? 
O7 C037 1.207(3) . ? 
C013 C030 1.406(2) . ? 
C013 C015 1.505(3) . ? 
C014 C032 1.418(3) . ? 
C014 C022 1.428(3) . ? 
C016 C020 1.405(3) . ? 
C016 C019 1.512(2) . ? 
O8 C037 1.341(2) . ? 
O8 C053 1.476(3) . ? 
N5 C037 1.361(3) . ? 
N5 C038 1.451(2) . ? 
C020 C028 1.371(3) . ? 
C021 C030 1.372(3) . ? 
C021 C035 1.419(3) . ? 
C022 C029 1.375(3) . ? 
C023 C026 1.358(3) . ? 
C023 C032 1.410(2) . ? 
C024 C035 1.417(2) . ? 
C024 C027 1.429(3) . ? 
C025 C034 1.507(3) . ? 
C026 C029 1.409(3) . ? 
C027 C039 1.372(3) . ? 
C028 C032 1.423(3) . ? 
C031 C038 1.528(3) . ? 
C033 C036 1.359(3) . ? 
C033 C035 1.410(3) . ? 
C036 C039 1.409(3) . ? 
C038 C044 1.520(3) . ? 
C040 C043 1.515(3) . ? 
C043 C046 1.512(4) . ? 
C043 C051 1.527(3) . ? 
C044 C047 1.533(3) . ? 
C045 C050 1.510(3) . ? 
C047 C055 1.512(4) . ? 
C047 C048 1.512(4) . ? 
C050 C056 1.394(5) . ? 
C050 C200 1.493(10) . ? 
C050 C052 1.509(4) . ? 
C053 C057 1.498(4) . ? 
C053 C054 1.505(4) . ? 
C053 C058 1.505(6) . ? 
 
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 
C042 Si01 C049 107.44(13) . . ? 
C042 Si01 C041 110.36(11) . . ? 
C049 Si01 C041 110.39(13) . . ? 
C042 Si01 C025 109.13(11) . . ? 
C049 Si01 C025 111.70(11) . . ? 
C041 Si01 C025 107.83(10) . . ? 
C028 O5 C040 118.36(14) . . ? 
C016 N3 C014 116.67(16) . . ? 
C015 O1 C034 115.57(14) . . ? 
C021 O3 C045 118.15(17) . . ? 
C013 N1 C024 116.66(16) . . ? 
C031 N4 C022 127.98(15) . . ? 
C019 N2 C027 126.84(16) . . ? 
N1 C013 C030 124.86(18) . . ? 
N1 C013 C015 114.67(16) . . ? 
C030 C013 C015 120.45(18) . . ? 
N3 C014 C032 123.10(17) . . ? 
N3 C014 C022 118.42(16) . . ? 
C032 C014 C022 118.47(16) . . ? 
O2 C015 O1 124.06(18) . . ? 
O2 C015 C013 123.94(19) . . ? 
O1 C015 C013 111.97(15) . . ? 
N3 C016 C020 125.39(17) . . ? 
N3 C016 C019 118.61(16) . . ? 
C020 C016 C019 116.00(16) . . ? 
C037 O8 C053 119.59(17) . . ? 
C037 N5 C038 119.76(17) . . ? 
O4 C019 N2 124.66(17) . . ? 
O4 C019 C016 120.95(17) . . ? 
N2 C019 C016 114.37(16) . . ? 
C028 C020 C016 117.95(18) . . ? 
O3 C021 C030 125.48(19) . . ? 
O3 C021 C035 115.21(18) . . ? 
C030 C021 C035 119.31(17) . . ? 
C029 C022 N4 124.43(17) . . ? 
C029 C022 C014 119.81(17) . . ? 
N4 C022 C014 115.74(15) . . ? 
C026 C023 C032 119.26(17) . . ? 
N1 C024 C035 123.69(18) . . ? 
N1 C024 C027 117.40(16) . . ? 
C035 C024 C027 118.89(18) . . ? 
C034 C025 Si01 116.64(16) . . ? 
C023 C026 C029 121.73(17) . . ? 
C039 C027 N2 124.52(18) . . ? 
C039 C027 C024 119.92(17) . . ? 
N2 C027 C024 115.57(17) . . ? 
O5 C028 C020 125.71(17) . . ? 
O5 C028 C032 114.70(16) . . ? 
C020 C028 C032 119.59(17) . . ? 
C022 C029 C026 120.20(18) . . ? 
C021 C030 C013 118.53(19) . . ? 
O6 C031 N4 124.80(17) . . ? 
O6 C031 C038 119.08(17) . . ? 
N4 C031 C038 116.12(16) . . ? 
C023 C032 C014 120.52(17) . . ? 
C023 C032 C028 122.40(17) . . ? 
C014 C032 C028 117.05(16) . . ? 
C036 C033 C035 119.49(17) . . ? 
O1 C034 C025 107.84(15) . . ? 
C033 C035 C024 119.93(19) . . ? 
C033 C035 C021 123.15(17) . . ? 
C024 C035 C021 116.92(18) . . ? 
C033 C036 C039 121.9(2) . . ? 
O7 C037 O8 125.6(2) . . ? 
O7 C037 N5 124.49(19) . . ? 
O8 C037 N5 109.91(18) . . ? 
N5 C038 C044 112.31(16) . . ? 
N5 C038 C031 114.36(16) . . ? 
C044 C038 C031 109.28(17) . . ? 
C027 C039 C036 119.8(2) . . ? 
O5 C040 C043 107.80(16) . . ? 
C046 C043 C040 110.8(2) . . ? 
C046 C043 C051 112.3(2) . . ? 
C040 C043 C051 108.34(18) . . ? 
C038 C044 C047 115.45(19) . . ? 
O3 C045 C050 108.42(19) . . ? 
C055 C047 C048 110.2(2) . . ? 
C055 C047 C044 112.2(2) . . ? 
C048 C047 C044 109.2(2) . . ? 
C056 C050 C200 98.0(6) . . ? 
C056 C050 C052 107.5(3) . . ? 
C200 C050 C052 112.1(4) . . ? 
C056 C050 C045 112.6(3) . . ? 
C200 C050 C045 116.6(4) . . ? 
C052 C050 C045 109.3(2) . . ? 
O8 C053 C057 102.8(2) . . ? 
O8 C053 C054 110.1(2) . . ? 
C057 C053 C054 110.8(3) . . ? 
O8 C053 C058 109.7(2) . . ? 
C057 C053 C058 110.2(4) . . ? 
C054 C053 C058 112.8(3) . . ? 
 
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 
C024 N1 C013 C030 0.7(3) . . . . ? 
C024 N1 C013 C015 -177.51(16) . . . . ? 
C016 N3 C014 C032 -3.3(3) . . . . ? 
C016 N3 C014 C022 175.47(18) . . . . ? 
C034 O1 C015 O2 5.6(3) . . . . ? 
C034 O1 C015 C013 -172.52(16) . . . . ? 
N1 C013 C015 O2 12.1(3) . . . . ? 
C030 C013 C015 O2 -166.20(19) . . . . ? 
N1 C013 C015 O1 -169.80(16) . . . . ? 
C030 C013 C015 O1 11.9(3) . . . . ? 
C014 N3 C016 C020 2.3(3) . . . . ? 
C014 N3 C016 C019 -178.46(17) . . . . ? 
C027 N2 C019 O4 4.3(3) . . . . ? 
C027 N2 C019 C016 -174.10(18) . . . . ? 
N3 C016 C019 O4 164.33(19) . . . . ? 
C020 C016 C019 O4 -16.3(3) . . . . ? 
N3 C016 C019 N2 -17.2(3) . . . . ? 
C020 C016 C019 N2 162.11(18) . . . . ? 
N3 C016 C020 C028 2.1(3) . . . . ? 
C019 C016 C020 C028 -177.23(18) . . . . ? 
C045 O3 C021 C030 1.0(3) . . . . ? 
C045 O3 C021 C035 -178.80(18) . . . . ? 
C031 N4 C022 C029 8.0(3) . . . . ? 
C031 N4 C022 C014 -170.64(19) . . . . ? 
N3 C014 C022 C029 -178.60(18) . . . . ? 
C032 C014 C022 C029 0.3(3) . . . . ? 
N3 C014 C022 N4 0.1(3) . . . . ? 
C032 C014 C022 N4 178.95(17) . . . . ? 
C013 N1 C024 C035 0.8(3) . . . . ? 
C013 N1 C024 C027 179.36(16) . . . . ? 
C042 Si01 C025 C034 -139.98(16) . . . . ? 
C049 Si01 C025 C034 -21.3(2) . . . . ? 
C041 Si01 C025 C034 100.13(17) . . . . ? 
C032 C023 C026 C029 0.3(3) . . . . ? 
C019 N2 C027 C039 -20.1(3) . . . . ? 
C019 N2 C027 C024 160.06(19) . . . . ? 
N1 C024 C027 C039 -177.94(18) . . . . ? 
C035 C024 C027 C039 0.7(3) . . . . ? 
N1 C024 C027 N2 1.9(3) . . . . ? 
C035 C024 C027 N2 -179.47(17) . . . . ? 
C040 O5 C028 C020 1.3(3) . . . . ? 
C040 O5 C028 C032 -178.15(18) . . . . ? 
C016 C020 C028 O5 175.31(19) . . . . ? 
C016 C020 C028 C032 -5.3(3) . . . . ? 
N4 C022 C029 C026 -178.27(19) . . . . ? 
C014 C022 C029 C026 0.3(3) . . . . ? 
C023 C026 C029 C022 -0.6(3) . . . . ? 
O3 C021 C030 C013 179.62(18) . . . . ? 
C035 C021 C030 C013 -0.6(3) . . . . ? 
N1 C013 C030 C021 -0.8(3) . . . . ? 
C015 C013 C030 C021 177.33(17) . . . . ? 
C022 N4 C031 O6 -4.5(3) . . . . ? 
C022 N4 C031 C038 175.92(19) . . . . ? 
C026 C023 C032 C014 0.2(3) . . . . ? 
C026 C023 C032 C028 178.23(19) . . . . ? 
N3 C014 C032 C023 178.28(18) . . . . ? 
C022 C014 C032 C023 -0.5(3) . . . . ? 
N3 C014 C032 C028 0.2(3) . . . . ? 
C022 C014 C032 C028 -178.63(18) . . . . ? 
O5 C028 C032 C023 5.6(3) . . . . ? 
C020 C028 C032 C023 -173.81(19) . . . . ? 
O5 C028 C032 C014 -176.30(17) . . . . ? 
C020 C028 C032 C014 4.2(3) . . . . ? 
C015 O1 C034 C025 164.72(17) . . . . ? 
Si01 C025 C034 O1 -50.9(2) . . . . ? 
C036 C033 C035 C024 0.4(3) . . . . ? 
C036 C033 C035 C021 179.8(2) . . . . ? 
N1 C024 C035 C033 177.35(18) . . . . ? 
C027 C024 C035 C033 -1.2(3) . . . . ? 
N1 C024 C035 C021 -2.1(3) . . . . ? 
C027 C024 C035 C021 179.37(17) . . . . ? 
O3 C021 C035 C033 2.3(3) . . . . ? 
C030 C021 C035 C033 -177.49(19) . . . . ? 
O3 C021 C035 C024 -178.30(17) . . . . ? 
C030 C021 C035 C024 1.9(3) . . . . ? 
C035 C033 C036 C039 0.9(3) . . . . ? 
C053 O8 C037 O7 -1.1(4) . . . . ? 
C053 O8 C037 N5 178.9(2) . . . . ? 
C038 N5 C037 O7 15.5(3) . . . . ? 
C038 N5 C037 O8 -164.44(18) . . . . ? 
C037 N5 C038 C044 117.5(2) . . . . ? 
C037 N5 C038 C031 -117.2(2) . . . . ? 
O6 C031 C038 N5 175.71(18) . . . . ? 
N4 C031 C038 N5 -4.7(3) . . . . ? 
O6 C031 C038 C044 -57.4(2) . . . . ? 
N4 C031 C038 C044 122.18(19) . . . . ? 
N2 C027 C039 C036 -179.2(2) . . . . ? 
C024 C027 C039 C036 0.6(3) . . . . ? 
C033 C036 C039 C027 -1.4(3) . . . . ? 
C028 O5 C040 C043 -164.24(18) . . . . ? 
O5 C040 C043 C046 67.1(2) . . . . ? 
O5 C040 C043 C051 -169.3(2) . . . . ? 
N5 C038 C044 C047 -58.3(2) . . . . ? 
C031 C038 C044 C047 173.64(18) . . . . ? 
C021 O3 C045 C050 179.58(19) . . . . ? 
C038 C044 C047 C055 -57.9(3) . . . . ? 
C038 C044 C047 C048 179.63(19) . . . . ? 
O3 C045 C050 C056 65.3(3) . . . . ? 
O3 C045 C050 C200 -46.9(6) . . . . ? 
O3 C045 C050 C052 -175.3(2) . . . . ? 
C037 O8 C053 C057 -179.3(3) . . . . ? 
C037 O8 C053 C054 -61.2(3) . . . . ? 
C037 O8 C053 C058 63.5(3) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.887 
_diffrn_reflns_theta_full              71.87 
_diffrn_measured_fraction_theta_full   0.887 
_refine_diff_density_max    0.678 
_refine_diff_density_min   -0.345 
_refine_diff_density_rms    0.110 
