#------------------------------------------------------------------------------
#$Date: 2016-03-21 04:00:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178455 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/76/4027644.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4027644
loop_
_publ_author_name
'Stephen Hanessian'
'Ramkrishna Reddy Vakiti'
'Stéphane Dorich'
'Shyamapada Banerjee'
'Benoît Deschênes-Simard'
_publ_section_title
;
 Total Synthesis of Pactamycin and Pactamycate: A Detailed Account
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9458
_journal_page_last               9472
_journal_paper_doi               10.1021/jo301638z
_journal_volume                  77
_journal_year                    2012
_chemical_absolute_configuration rmad
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C43 H49 N5 O7 Si'
_chemical_formula_sum            'C43 H49 N5 O7 Si'
_chemical_formula_weight         775.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90.158(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1190(19)
_cell_length_b                   8.9169(11)
_cell_length_c                   40.931(4)
_cell_measurement_reflns_used    13432
_cell_measurement_temperature    150
_cell_measurement_theta_max      53.64
_cell_measurement_theta_min      2.92
_cell_volume                     5518.1(11)
_computing_cell_refinement       'SAINT V7.60A(Bruker AXS, 2008)'
_computing_data_collection       'APEX2  (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.60A(Bruker AXS, 2008)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.124
_diffrn_reflns_av_sigmaI/netI    0.1501
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            37981
_diffrn_reflns_theta_full        56.84
_diffrn_reflns_theta_max         56.84
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.9788
_exptl_absorpt_correction_T_min  0.6192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.934
_exptl_crystal_description       needle
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
The crystal structure has been squeezed out with PLATON to remove high
disordered THF contribution from its solvate structure.
PLATON found a total of 1592.2 A^3 solvent accessible void volume with 
contribution from 541 electrons per cell. More precisely, there is one 
void of 801 A^3 with 274 electrons contribution and one void of 790 A^3
with 268 electrons contribution estimated to contain both 6 molecules of
THF used as crystallization solvent.
Considering the solvent the physical data should be:
Formula moiety: 'C43 H49 N5 O7 Si, 3(C4 H8 O)' or 'C55 H73 N5 O8 Si'
Density: 1.157 g cm-3
Absorption coefficient: 0.817 mm-1
F000: 2176.0
;
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Friedel Pairs merged'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1067
_refine_ls_number_reflns         7739
_refine_ls_number_restraints     1770
_refine_ls_restrained_S_all      8.724
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.0847
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1294P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2250
_reflns_number_gt                3264
_reflns_number_total             7739
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo301638z_si_011.cif
_cod_data_source_block           bent67
_cod_original_cell_volume        5518.0(11)
_cod_database_code               4027644
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
O11 O 0.472(5) 1.365(7) 0.6129(14) 0.08(2) Uani 1 1 d . . .
O12 O 0.485(4) 1.126(7) 0.6239(13) 0.08(2) Uani 1 1 d D . .
O13 O 0.498(4) 0.802(6) 0.5687(14) 0.063(19) Uani 1 1 d . D .
H13B H 0.4596 0.7394 0.5742 0.094 Uiso 1 1 calc R . .
O14 O 0.478(4) 0.965(7) 0.4690(15) 0.072(19) Uani 1 1 d U D .
O15 O 0.466(4) 1.106(6) 0.5125(14) 0.058(17) Uani 1 1 d U D .
O17 O 0.102(6) 1.256(12) 0.448(2) 0.14(3) Uani 1 1 d U D .
N11 N 0.516(5) 1.211(8) 0.5735(17) 0.07(2) Uani 1 1 d U . .
H11 H 0.5200 1.2853 0.5595 0.082 Uiso 1 1 calc R . .
N12 N 0.689(6) 1.131(10) 0.582(2) 0.12(2) Uani 1 1 d DU . .
N13 N 0.769(7) 1.106(14) 0.582(3) 0.14(3) Uani 1 1 d DU . .
N14 N 0.843(7) 1.084(19) 0.580(4) 0.19(4) Uani 1 1 d DU . .
C11 C 0.539(2) 1.059(10) 0.562(2) 0.07(2) Uani 1 1 d DU D .
C12 C 0.629(5) 1.001(9) 0.5790(17) 0.09(2) Uani 1 1 d DU D .
H12G H 0.6575 0.9183 0.5662 0.113 Uiso 1 1 calc R . .
C13 C 0.602(7) 0.946(10) 0.6143(19) 0.08(3) Uani 1 1 d DU . .
H13A H 0.6312 1.0064 0.6319 0.094 Uiso 1 1 calc R A 3
C14 C 0.499(6) 0.968(9) 0.615(2) 0.06(3) Uani 1 1 d D C .
C15 C 0.470(7) 0.954(10) 0.5792(18) 0.05(2) Uani 1 1 d D . .
C16 C 0.376(7) 0.979(10) 0.573(2) 0.07(3) Uani 1 1 d . D .
H16A H 0.3408 0.9191 0.5883 0.098 Uiso 1 1 calc R . .
H16B H 0.3615 0.9497 0.5506 0.098 Uiso 1 1 calc R . .
H16C H 0.3623 1.0856 0.5761 0.098 Uiso 1 1 calc R . .
C17 C 0.547(8) 1.046(11) 0.525(2) 0.07(3) Uani 1 1 d . . .
H17A H 0.5520 0.9376 0.5192 0.086 Uiso 1 1 calc R D .
C18 C 0.626(7) 1.134(10) 0.511(2) 0.07(3) Uani 1 1 d . D .
H18A H 0.6193 1.1406 0.4868 0.108 Uiso 1 1 calc R . .
H18B H 0.6818 1.0816 0.5157 0.108 Uiso 1 1 calc R . .
H18C H 0.6282 1.2352 0.5198 0.108 Uiso 1 1 calc R . .
C110 C 0.490(7) 1.242(11) 0.602(2) 0.07(3) Uani 1 1 d U . .
C117 C 0.436(8) 1.061(10) 0.484(2) 0.06(3) Uani 1 1 d U . .
C118 C 0.350(4) 1.111(8) 0.4749(16) 0.07(3) Uani 1 1 d GU D .
C119 C 0.306(5) 1.218(8) 0.4932(14) 0.08(3) Uani 1 1 d GU . .
H11D H 0.3322 1.2575 0.5124 0.099 Uiso 1 1 calc R D .
C120 C 0.222(5) 1.266(8) 0.4834(19) 0.10(4) Uani 1 1 d GU D .
H12A H 0.1919 1.3392 0.4960 0.124 Uiso 1 1 calc R . .
C121 C 0.184(4) 1.208(9) 0.455(2) 0.10(3) Uani 1 1 d GU . .
C122 C 0.228(5) 1.101(9) 0.4370(14) 0.09(3) Uani 1 1 d GU D .
H12B H 0.2021 1.0606 0.4178 0.106 Uiso 1 1 calc R . .
C123 C 0.312(5) 1.052(7) 0.4468(15) 0.08(3) Uani 1 1 d GU . .
H12C H 0.3424 0.9789 0.4343 0.096 Uiso 1 1 calc R D .
C124 C 0.056(9) 1.20(2) 0.419(3) 0.16(7) Uani 1 1 d U . .
H12D H -0.0030 1.2499 0.4181 0.245 Uiso 1 1 calc R D .
H12E H 0.0504 1.0949 0.4195 0.245 Uiso 1 1 calc R . .
H12F H 0.0892 1.2334 0.3992 0.245 Uiso 1 1 calc R . .
O21 O -0.028(5) 0.133(8) 0.8876(13) 0.08(2) Uani 1 1 d . . .
O22 O -0.015(4) 0.371(6) 0.8753(13) 0.070(17) Uani 1 1 d DU . .
O23 O -0.004(4) 0.696(6) 0.9321(13) 0.064(19) Uani 1 1 d . E .
H23B H -0.0232 0.7603 0.9188 0.096 Uiso 1 1 calc R . .
O24 O -0.020(4) 0.532(7) 1.0318(14) 0.07(2) Uani 1 1 d U E .
O25 O -0.034(4) 0.389(6) 0.9873(12) 0.054(16) Uani 1 1 d U E .
O27 O -0.396(6) 0.233(11) 1.052(2) 0.12(3) Uani 1 1 d U E .
N21 N 0.018(5) 0.288(8) 0.9275(17) 0.06(2) Uani 1 1 d U . .
H21 H 0.0214 0.2143 0.9416 0.071 Uiso 1 1 calc R . .
N22 N 0.185(7) 0.363(12) 0.917(2) 0.11(2) Uani 1 1 d DU . .
N23 N 0.262(8) 0.390(15) 0.919(3) 0.13(3) Uani 1 1 d DU . .
N24 N 0.341(8) 0.411(19) 0.919(4) 0.18(4) Uani 1 1 d DU . .
C21 C 0.041(6) 0.441(10) 0.938(2) 0.06(2) Uani 1 1 d DU E .
C22 C 0.131(6) 0.498(12) 0.920(2) 0.09(2) Uani 1 1 d DU E .
H22A H 0.1622 0.5780 0.9331 0.110 Uiso 1 1 calc R . .
C23 C 0.100(7) 0.554(10) 0.886(2) 0.08(2) Uani 1 1 d DU . .
H23A H 0.1285 0.4942 0.8679 0.092 Uiso 1 1 calc R B 5
C24 C 0.002(7) 0.533(9) 0.885(2) 0.06(3) Uani 1 1 d DU C .
C25 C -0.030(7) 0.545(10) 0.921(2) 0.05(3) Uani 1 1 d D . .
C26 C -0.125(7) 0.521(10) 0.929(2) 0.07(3) Uani 1 1 d . E .
H26A H -0.1393 0.5691 0.9494 0.105 Uiso 1 1 calc R . .
H26B H -0.1372 0.4131 0.9301 0.105 Uiso 1 1 calc R . .
H26C H -0.1618 0.5645 0.9112 0.105 Uiso 1 1 calc R . .
C27 C 0.047(7) 0.450(10) 0.9741(19) 0.05(3) Uani 1 1 d . . .
H27A H 0.0513 0.5580 0.9805 0.064 Uiso 1 1 calc R E .
C28 C 0.126(7) 0.365(11) 0.990(2) 0.08(3) Uani 1 1 d . E .
H28A H 0.1163 0.3566 1.0132 0.119 Uiso 1 1 calc R . .
H28B H 0.1805 0.4200 0.9854 0.119 Uiso 1 1 calc R . .
H28C H 0.1296 0.2645 0.9801 0.119 Uiso 1 1 calc R . .
C210 C -0.009(7) 0.259(11) 0.897(2) 0.06(2) Uani 1 1 d U . .
C217 C -0.063(7) 0.441(10) 1.016(2) 0.06(2) Uani 1 1 d U . .
C218 C -0.150(4) 0.386(7) 1.0248(15) 0.06(2) Uani 1 1 d GU E .
C219 C -0.187(5) 0.444(7) 1.0531(14) 0.08(3) Uani 1 1 d GU . .
H21E H -0.1561 0.5163 1.0657 0.091 Uiso 1 1 calc R E .
C220 C -0.270(5) 0.395(8) 1.0630(14) 0.09(3) Uani 1 1 d GU E .
H22B H -0.2960 0.4347 1.0824 0.107 Uiso 1 1 calc R . .
C221 C -0.316(4) 0.289(9) 1.0446(18) 0.09(3) Uani 1 1 d GU . .
C222 C -0.278(5) 0.232(8) 1.0163(17) 0.09(3) Uani 1 1 d GU E .
H22C H -0.3094 0.1594 1.0037 0.112 Uiso 1 1 calc R . .
C223 C -0.195(5) 0.280(7) 1.0064(13) 0.07(3) Uani 1 1 d GU . .
H22D H -0.1695 0.2409 0.9871 0.088 Uiso 1 1 calc R E .
C224 C -0.445(9) 0.303(18) 1.081(3) 0.14(5) Uani 1 1 d U . .
H22E H -0.5084 0.2835 1.0788 0.211 Uiso 1 1 calc R E .
H22F H -0.4347 0.4120 1.0810 0.211 Uiso 1 1 calc R . .
H22G H -0.4228 0.2599 1.1012 0.211 Uiso 1 1 calc R . .
C19A C 0.452(8) 0.875(19) 0.6398(10) 0.07(3) Uani 0.46(3) 1 d PDU C 1
H19A H 0.3894 0.9064 0.6413 0.089 Uiso 0.46(3) 1 calc PR C 1
H19B H 0.4544 0.7678 0.6339 0.089 Uiso 0.46(3) 1 calc PR C 1
O16A O 0.496(3) 0.901(7) 0.6698(7) 0.078(18) Uani 0.46(3) 1 d PDU C 1
Si1A Si 0.46683(19) 0.8729(3) 0.70851(14) 0.080(10) Uani 0.46(3) 1 d PDU C 1
C128 C 0.3514(3) 0.9498(6) 0.7117(7) 0.08(3) Uani 0.46(3) 1 d PGDU C 1
C129 C 0.2856(8) 0.8743(16) 0.7288(10) 0.09(4) Uani 0.46(3) 1 d PGDU C 1
H22H H 0.2989 0.7826 0.7395 0.112 Uiso 0.46(3) 1 calc PR C 1
C130 C 0.2005(9) 0.9330(19) 0.7301(14) 0.10(4) Uani 0.46(3) 1 d PGDU C 1
H23C H 0.1556 0.8814 0.7417 0.126 Uiso 0.46(3) 1 calc PR C 1
C131 C 0.1812(5) 1.0672(16) 0.7143(16) 0.11(4) Uani 0.46(3) 1 d PGDU C 1
H23D H 0.1230 1.1073 0.7152 0.132 Uiso 0.46(3) 1 calc PR C 1
C132 C 0.2470(7) 1.1428(16) 0.6973(14) 0.11(4) Uani 0.46(3) 1 d PGDU C 1
H23E H 0.2337 1.2345 0.6865 0.132 Uiso 0.46(3) 1 calc PR C 1
C133 C 0.3320(7) 1.0841(13) 0.6960(9) 0.10(4) Uani 0.46(3) 1 d PGDU C 1
H23F H 0.3770 1.1357 0.6843 0.117 Uiso 0.46(3) 1 calc PR C 1
C134 C 0.4812(6) 0.6666(6) 0.7165(7) 0.07(2) Uani 0.46(3) 1 d PGDU C 1
C135 C 0.4641(17) 0.620(3) 0.7482(8) 0.08(3) Uani 0.46(3) 1 d PGDU C 1
H23G H 0.4586 0.6920 0.7652 0.099 Uiso 0.46(3) 1 calc PR C 1
C136 C 0.455(2) 0.468(3) 0.7551(13) 0.09(3) Uani 0.46(3) 1 d PGDU C 1
H23H H 0.4434 0.4364 0.7769 0.104 Uiso 0.46(3) 1 calc PR C 1
C137 C 0.4631(14) 0.3629(15) 0.7303(17) 0.09(3) Uani 0.46(3) 1 d PGDU C 1
H23I H 0.4569 0.2592 0.7350 0.108 Uiso 0.46(3) 1 calc PR C 1
C138 C 0.4802(11) 0.4095(8) 0.6985(15) 0.09(3) Uani 0.46(3) 1 d PGDU C 1
H23J H 0.4857 0.3376 0.6815 0.107 Uiso 0.46(3) 1 calc PR C 1
C139 C 0.4892(9) 0.5613(12) 0.6916(10) 0.08(3) Uani 0.46(3) 1 d PGDU C 1
H23K H 0.5009 0.5932 0.6699 0.092 Uiso 0.46(3) 1 calc PR C 1
C140 C 0.5441(11) 0.986(2) 0.7351(6) 0.09(5) Uani 0.46(3) 1 d PDU C 1
C141 C 0.538(5) 1.154(3) 0.7267(18) 0.11(9) Uani 0.46(3) 1 d PDU C 1
H24A H 0.5543 1.2136 0.7459 0.172 Uiso 0.46(3) 1 calc PR C 1
H24B H 0.4774 1.1782 0.7201 0.172 Uiso 0.46(3) 1 calc PR C 1
H24C H 0.5786 1.1766 0.7087 0.172 Uiso 0.46(3) 1 calc PR C 1
C142 C 0.521(5) 0.966(10) 0.7714(8) 0.14(11) Uani 0.46(3) 1 d PDU C 1
H24D H 0.5541 0.8810 0.7804 0.214 Uiso 0.46(3) 1 calc PR C 1
H24E H 0.4571 0.9458 0.7735 0.214 Uiso 0.46(3) 1 calc PR C 1
H24F H 0.5357 1.0572 0.7835 0.214 Uiso 0.46(3) 1 calc PR C 1
C143 C 0.640(2) 0.934(8) 0.730(2) 0.10(8) Uani 0.46(3) 1 d PDU C 1
H24G H 0.6777 0.9742 0.7475 0.149 Uiso 0.46(3) 1 calc PR C 1
H24H H 0.6614 0.9709 0.7088 0.149 Uiso 0.46(3) 1 calc PR C 1
H24I H 0.6425 0.8244 0.7303 0.149 Uiso 0.46(3) 1 calc PR C 1
C29A C -0.055(10) 0.629(18) 0.8622(9) 0.07(2) Uani 0.46(3) 1 d PDU C 1
H29A H -0.1181 0.6055 0.8651 0.084 Uiso 0.46(3) 1 calc PR C 1
H29B H -0.0455 0.7372 0.8668 0.084 Uiso 0.46(3) 1 calc PR C 1
O26A O -0.027(4) 0.594(6) 0.8302(7) 0.077(19) Uani 0.46(3) 1 d PDU C 1
Si2A Si -0.0518(2) 0.6509(6) 0.7933(2) 0.080(10) Uani 0.46(3) 1 d PDU C 1
C228 C -0.1578(6) 0.557(2) 0.7810(7) 0.08(2) Uani 0.46(3) 1 d PGDU C 1
C229 C -0.1800(13) 0.454(3) 0.8052(10) 0.08(3) Uani 0.46(3) 1 d PGDU C 1
H12H H -0.1443 0.4458 0.8242 0.095 Uiso 0.46(3) 1 calc PR C 1
C230 C -0.2544(18) 0.364(4) 0.8015(15) 0.10(4) Uani 0.46(3) 1 d PGDU C 1
H13C H -0.2695 0.2940 0.8181 0.125 Uiso 0.46(3) 1 calc PR C 1
C231 C -0.3066(16) 0.376(5) 0.7737(16) 0.12(5) Uani 0.46(3) 1 d PGDU C 1
H13D H -0.3574 0.3146 0.7712 0.146 Uiso 0.46(3) 1 calc PR C 1
C232 C -0.2844(16) 0.479(5) 0.7494(13) 0.10(4) Uani 0.46(3) 1 d PGDU C 1
H13E H -0.3201 0.4871 0.7304 0.124 Uiso 0.46(3) 1 calc PR C 1
C233 C -0.2100(14) 0.569(4) 0.7531(8) 0.09(4) Uani 0.46(3) 1 d PGDU C 1
H13F H -0.1949 0.6388 0.7365 0.107 Uiso 0.46(3) 1 calc PR C 1
C234 C 0.0368(10) 0.583(3) 0.7648(6) 0.081(19) Uani 0.46(3) 1 d PGDU C 1
C235 C 0.028(2) 0.519(6) 0.7339(7) 0.09(3) Uani 0.46(3) 1 d PGDU C 1
H13G H -0.0286 0.5016 0.7249 0.106 Uiso 0.46(3) 1 calc PR C 1
C236 C 0.104(3) 0.480(8) 0.7163(11) 0.10(3) Uani 0.46(3) 1 d PGDU C 1
H13H H 0.0978 0.4366 0.6953 0.121 Uiso 0.46(3) 1 calc PR C 1
C237 C 0.187(2) 0.506(7) 0.7295(13) 0.10(3) Uani 0.46(3) 1 d PGDU C 1
H13I H 0.2383 0.4792 0.7175 0.122 Uiso 0.46(3) 1 calc PR C 1
C238 C 0.1954(11) 0.570(5) 0.7604(13) 0.10(3) Uani 0.46(3) 1 d PGDU C 1
H13J H 0.2524 0.5870 0.7694 0.118 Uiso 0.46(3) 1 calc PR C 1
C239 C 0.1203(6) 0.608(3) 0.7780(9) 0.09(3) Uani 0.46(3) 1 d PGDU C 1
H13K H 0.1260 0.6520 0.7990 0.105 Uiso 0.46(3) 1 calc PR C 1
C240 C -0.064(3) 0.860(2) 0.7921(12) 0.08(3) Uani 0.46(3) 1 d PDU C 1
C241 C -0.146(4) 0.913(7) 0.811(2) 0.13(10) Uani 0.46(3) 1 d PDU C 1
H14A H -0.1387 0.8912 0.8341 0.201 Uiso 0.46(3) 1 calc PR C 1
H14B H -0.1984 0.8597 0.8025 0.201 Uiso 0.46(3) 1 calc PR C 1
H14C H -0.1540 1.0209 0.8076 0.201 Uiso 0.46(3) 1 calc PR C 1
C242 C -0.072(7) 0.916(8) 0.7565(15) 0.09(8) Uani 0.46(3) 1 d PDU C 1
H14D H -0.0357 1.0063 0.7536 0.133 Uiso 0.46(3) 1 calc PR C 1
H14E H -0.1338 0.9394 0.7516 0.133 Uiso 0.46(3) 1 calc PR C 1
H14F H -0.0510 0.8376 0.7415 0.133 Uiso 0.46(3) 1 calc PR C 1
C243 C 0.018(5) 0.935(7) 0.808(3) 0.06(6) Uani 0.46(3) 1 d PDU C 1
H14G H 0.0014 1.0333 0.8164 0.089 Uiso 0.46(3) 1 calc PR C 1
H14H H 0.0640 0.9484 0.7909 0.089 Uiso 0.46(3) 1 calc PR C 1
H14I H 0.0410 0.8717 0.8252 0.089 Uiso 0.46(3) 1 calc PR C 1
C19B C 0.444(8) 0.873(18) 0.6375(10) 0.07(3) Uani 0.54(3) 1 d PDU C 2
H19C H 0.3819 0.9060 0.6371 0.089 Uiso 0.54(3) 1 calc PR C 2
H19D H 0.4469 0.7660 0.6309 0.089 Uiso 0.54(3) 1 calc PR C 2
O16B O 0.481(4) 0.893(7) 0.6689(7) 0.078(18) Uani 0.54(3) 1 d PDU C 2
Si1B Si 0.4524(2) 0.8453(6) 0.7061(2) 0.080(10) Uani 0.54(3) 1 d PDU C 2
C328 C 0.5457(7) 0.905(2) 0.7337(4) 0.08(3) Uani 0.54(3) 1 d PGDU C 2
C329 C 0.5330(14) 0.946(4) 0.7661(4) 0.09(4) Uani 0.54(3) 1 d PGDU C 2
H24N H 0.4751 0.9468 0.7750 0.112 Uiso 0.54(3) 1 calc PR C 2
C330 C 0.6051(18) 0.985(5) 0.7854(6) 0.10(4) Uani 0.54(3) 1 d PGDU C 2
H24M H 0.5965 1.0131 0.8076 0.126 Uiso 0.54(3) 1 calc PR C 2
C331 C 0.6899(16) 0.983(6) 0.7723(8) 0.11(4) Uani 0.54(3) 1 d PGDU C 2
H24L H 0.7391 1.0104 0.7855 0.132 Uiso 0.54(3) 1 calc PR C 2
C332 C 0.7025(10) 0.942(6) 0.7399(8) 0.11(4) Uani 0.54(3) 1 d PGDU C 2
H24K H 0.7604 0.9413 0.7310 0.132 Uiso 0.54(3) 1 calc PR C 2
C333 C 0.6304(5) 0.903(4) 0.7206(6) 0.10(4) Uani 0.54(3) 1 d PGDU C 2
H24J H 0.6390 0.8749 0.6984 0.117 Uiso 0.54(3) 1 calc PR C 2
C334 C 0.3495(9) 0.952(3) 0.7170(5) 0.07(2) Uani 0.54(3) 1 d PGDU C 2
C335 C 0.2957(9) 0.908(5) 0.7428(5) 0.08(3) Uani 0.54(3) 1 d PGDU C 2
H25J H 0.3113 0.8240 0.7558 0.099 Uiso 0.54(3) 1 calc PR C 2
C336 C 0.2191(14) 0.989(7) 0.7497(8) 0.09(3) Uani 0.54(3) 1 d PGDU C 2
H26D H 0.1824 0.9588 0.7673 0.104 Uiso 0.54(3) 1 calc PR C 2
C337 C 0.196(2) 1.112(7) 0.7308(11) 0.09(3) Uani 0.54(3) 1 d PGDU C 2
H26E H 0.1440 1.1669 0.7355 0.108 Uiso 0.54(3) 1 calc PR C 2
C338 C 0.250(2) 1.156(5) 0.7050(11) 0.09(3) Uani 0.54(3) 1 d PGDU C 2
H26F H 0.2346 1.2401 0.6920 0.107 Uiso 0.54(3) 1 calc PR C 2
C339 C 0.3267(19) 1.076(3) 0.6981(8) 0.08(3) Uani 0.54(3) 1 d PGDU C 2
H26G H 0.3635 1.1053 0.6805 0.092 Uiso 0.54(3) 1 calc PR C 2
C340 C 0.435(3) 0.637(2) 0.7086(12) 0.07(4) Uani 0.54(3) 1 d PDU C 2
C341 C 0.347(4) 0.591(8) 0.692(2) 0.10(7) Uani 0.54(3) 1 d PDU C 2
H25A H 0.3355 0.4845 0.6968 0.147 Uiso 0.54(3) 1 calc PR C 2
H25B H 0.3505 0.6069 0.6688 0.147 Uiso 0.54(3) 1 calc PR C 2
H25C H 0.2987 0.6514 0.7014 0.147 Uiso 0.54(3) 1 calc PR C 2
C342 C 0.433(7) 0.584(8) 0.7444(15) 0.08(6) Uani 0.54(3) 1 d PDU C 2
H25D H 0.4936 0.5845 0.7533 0.122 Uiso 0.54(3) 1 calc PR C 2
H25E H 0.4089 0.4827 0.7455 0.122 Uiso 0.54(3) 1 calc PR C 2
H25F H 0.3963 0.6525 0.7573 0.122 Uiso 0.54(3) 1 calc PR C 2
C343 C 0.511(5) 0.555(7) 0.691(2) 0.07(6) Uani 0.54(3) 1 d PDU C 2
H25G H 0.5025 0.4461 0.6934 0.108 Uiso 0.54(3) 1 calc PR C 2
H25H H 0.5673 0.5842 0.7006 0.108 Uiso 0.54(3) 1 calc PR C 2
H25I H 0.5099 0.5808 0.6677 0.108 Uiso 0.54(3) 1 calc PR C 2
C29B C -0.053(7) 0.621(18) 0.8608(11) 0.07(2) Uani 0.54(3) 1 d PDU C 2
H29C H -0.1132 0.5767 0.8586 0.084 Uiso 0.54(3) 1 calc PR C 2
H29D H -0.0593 0.7272 0.8675 0.084 Uiso 0.54(3) 1 calc PR C 2
O26B O -0.006(4) 0.609(7) 0.8313(7) 0.077(19) Uani 0.54(3) 1 d PDU C 2
Si2B Si -0.0319(2) 0.6303(3) 0.7923(3) 0.080(10) Uani 0.54(3) 1 d PDU C 2
C428 C -0.0249(13) 0.8373(6) 0.7841(7) 0.08(2) Uani 0.54(3) 1 d PGDU C 2
C429 C -0.014(2) 0.9433(12) 0.8087(9) 0.08(3) Uani 0.54(3) 1 d PGDU C 2
H14N H -0.0024 0.9120 0.8304 0.095 Uiso 0.54(3) 1 calc PR C 2
C430 C -0.021(3) 1.0952(8) 0.8014(14) 0.10(4) Uani 0.54(3) 1 d PGDU C 2
H14M H -0.0140 1.1677 0.8182 0.125 Uiso 0.54(3) 1 calc PR C 2
C431 C -0.039(3) 1.1410(14) 0.7696(15) 0.12(5) Uani 0.54(3) 1 d PGDU C 2
H14L H -0.0434 1.2448 0.7646 0.146 Uiso 0.54(3) 1 calc PR C 2
C432 C -0.049(3) 1.035(3) 0.7450(12) 0.10(4) Uani 0.54(3) 1 d PGDU C 2
H14K H -0.0611 1.0662 0.7232 0.124 Uiso 0.54(3) 1 calc PR C 2
C433 C -0.042(3) 0.883(2) 0.7522(8) 0.09(4) Uani 0.54(3) 1 d PGDU C 2
H14J H -0.0495 0.8106 0.7354 0.107 Uiso 0.54(3) 1 calc PR C 2
C434 C -0.1456(6) 0.549(2) 0.7863(9) 0.081(19) Uani 0.54(3) 1 d PGDU C 2
C435 C -0.2157(11) 0.625(3) 0.7717(13) 0.09(3) Uani 0.54(3) 1 d PGDU C 2
H16G H -0.2074 0.7243 0.7637 0.106 Uiso 0.54(3) 1 calc PR C 2
C436 C -0.2977(13) 0.556(5) 0.7688(19) 0.10(3) Uani 0.54(3) 1 d PGDU C 2
H16F H -0.3456 0.6080 0.7588 0.121 Uiso 0.54(3) 1 calc PR C 2
C437 C -0.3097(14) 0.411(5) 0.780(2) 0.10(3) Uani 0.54(3) 1 d PGDU C 2
H16E H -0.3658 0.3640 0.7785 0.122 Uiso 0.54(3) 1 calc PR C 2
C438 C -0.2397(17) 0.335(3) 0.7950(17) 0.10(3) Uani 0.54(3) 1 d PGDU C 2
H16D H -0.2479 0.2363 0.8030 0.118 Uiso 0.54(3) 1 calc PR C 2
C439 C -0.1576(14) 0.404(2) 0.7979(11) 0.09(3) Uani 0.54(3) 1 d PGDU C 2
H15J H -0.1097 0.3525 0.8079 0.105 Uiso 0.54(3) 1 calc PR C 2
C440 C 0.052(2) 0.527(4) 0.7669(11) 0.08(3) Uani 0.54(3) 1 d PDU C 2
C441 C 0.042(7) 0.356(5) 0.771(3) 0.16(11) Uani 0.54(3) 1 d PDU C 2
H15D H 0.0796 0.3209 0.7885 0.243 Uiso 0.54(3) 1 calc PR C 2
H15E H 0.0594 0.3071 0.7502 0.243 Uiso 0.54(3) 1 calc PR C 2
H15F H -0.0200 0.3325 0.7754 0.243 Uiso 0.54(3) 1 calc PR C 2
C442 C 0.042(7) 0.568(13) 0.7306(12) 0.11(8) Uani 0.54(3) 1 d PDU C 2
H15G H 0.0924 0.5286 0.7183 0.159 Uiso 0.54(3) 1 calc PR C 2
H15H H 0.0396 0.6772 0.7282 0.159 Uiso 0.54(3) 1 calc PR C 2
H15I H -0.0129 0.5239 0.7220 0.159 Uiso 0.54(3) 1 calc PR C 2
C443 C 0.146(3) 0.571(12) 0.778(2) 0.07(6) Uani 0.54(3) 1 d PDU C 2
H15A H 0.1895 0.5294 0.7626 0.112 Uiso 0.54(3) 1 calc PR C 2
H15B H 0.1576 0.5301 0.7998 0.112 Uiso 0.54(3) 1 calc PR C 2
H15C H 0.1517 0.6801 0.7785 0.112 Uiso 0.54(3) 1 calc PR C 2
N15A N 0.623(8) 0.788(11) 0.617(3) 0.08(3) Uani 0.64(7) 1 d PDU D 3
H15W H 0.5904 0.7233 0.6060 0.094 Uiso 0.64(7) 1 calc PR D 3
C111 C 0.695(7) 0.735(9) 0.636(3) 0.09(2) Uani 0.64(7) 1 d PGDU D 3
C112 C 0.697(6) 0.583(9) 0.644(3) 0.09(2) Uani 0.64(7) 1 d PGDU D 3
H11A H 0.6523 0.5176 0.6359 0.112 Uiso 0.64(7) 1 calc PR D 3
C113 C 0.766(7) 0.528(8) 0.663(3) 0.10(3) Uani 0.64(7) 1 d PGDU D 3
C114 C 0.831(6) 0.624(11) 0.674(3) 0.11(3) Uani 0.64(7) 1 d PGDU D 3
H11B H 0.8782 0.5858 0.6873 0.127 Uiso 0.64(7) 1 calc PR D 3
C115 C 0.829(7) 0.775(10) 0.666(3) 0.10(3) Uani 0.64(7) 1 d PGDU D 3
H11C H 0.8740 0.8406 0.6737 0.123 Uiso 0.64(7) 1 calc PR D 3
C116 C 0.761(8) 0.830(8) 0.647(3) 0.09(2) Uani 0.64(7) 1 d PGDU D 3
H11E H 0.7590 0.9339 0.6412 0.111 Uiso 0.64(7) 1 calc PR D 3
C125 C 0.761(2) 0.379(4) 0.6752(17) 0.12(3) Uani 0.64(7) 1 d PDU D 3
C126 C 0.830(6) 0.303(14) 0.696(3) 0.14(5) Uani 0.64(7) 1 d PDU D 3
H12L H 0.8798 0.2729 0.6823 0.213 Uiso 0.64(7) 1 calc PR D 3
H12M H 0.8042 0.2147 0.7064 0.213 Uiso 0.64(7) 1 calc PR D 3
H12N H 0.8506 0.3733 0.7128 0.213 Uiso 0.64(7) 1 calc PR D 3
C127 C 0.701(6) 0.273(10) 0.669(3) 0.13(5) Uani 0.64(7) 1 d PDU D 3
H12I H 0.6538 0.2930 0.6541 0.200 Uiso 0.64(7) 1 calc PR D 3
H12J H 0.7062 0.1768 0.6787 0.200 Uiso 0.64(7) 1 calc PR D 3
N15B N 0.621(11) 0.797(17) 0.627(6) 0.08(3) Uani 0.36(7) 1 d PDU D 4
H15X H 0.5788 0.7289 0.6266 0.094 Uiso 0.36(7) 1 calc PR D 4
C311 C 0.706(10) 0.760(13) 0.639(5) 0.09(2) Uani 0.36(7) 1 d PGDU D 4
C312 C 0.728(9) 0.609(12) 0.643(5) 0.09(2) Uani 0.36(7) 1 d PGDU D 4
H31A H 0.6861 0.5335 0.6375 0.112 Uiso 0.36(7) 1 calc PR D 4
C313 C 0.811(9) 0.570(10) 0.654(5) 0.10(3) Uani 0.36(7) 1 d PGDU D 4
C314 C 0.872(9) 0.680(13) 0.662(5) 0.11(3) Uani 0.36(7) 1 d PGDU D 4
H31B H 0.9293 0.6533 0.6701 0.127 Uiso 0.36(7) 1 calc PR D 4
C315 C 0.850(11) 0.831(12) 0.659(5) 0.10(3) Uani 0.36(7) 1 d PGDU D 4
H31C H 0.8918 0.9064 0.6641 0.123 Uiso 0.36(7) 1 calc PR D 4
C316 C 0.767(12) 0.870(10) 0.647(5) 0.09(2) Uani 0.36(7) 1 d PGDU D 4
H31D H 0.7514 0.9730 0.6448 0.111 Uiso 0.36(7) 1 calc PR D 4
C325 C 0.831(2) 0.416(4) 0.660(3) 0.12(3) Uani 0.36(7) 1 d PDU D 4
C326 C 0.918(5) 0.352(17) 0.671(5) 0.14(5) Uani 0.36(7) 1 d PDU D 4
H32D H 0.9280 0.3763 0.6937 0.213 Uiso 0.36(7) 1 calc PR D 4
H32E H 0.9657 0.3950 0.6574 0.213 Uiso 0.36(7) 1 calc PR D 4
H32F H 0.9171 0.2430 0.6678 0.213 Uiso 0.36(7) 1 calc PR D 4
C327 C 0.778(8) 0.299(11) 0.655(5) 0.13(5) Uani 0.36(7) 1 d PDU D 4
H32A H 0.7188 0.3138 0.6479 0.200 Uiso 0.36(7) 1 calc PR D 4
H32B H 0.7983 0.2005 0.6599 0.200 Uiso 0.36(7) 1 calc PR D 4
N25A N 0.122(9) 0.710(12) 0.883(4) 0.081(17) Uani 0.57(7) 1 d PDU E 5
H15Y H 0.0900 0.7757 0.8937 0.097 Uiso 0.57(7) 1 calc PR E 5
C211 C 0.193(7) 0.765(10) 0.864(3) 0.087(14) Uani 0.57(7) 1 d PGDU E 5
C212 C 0.195(7) 0.917(9) 0.856(3) 0.088(17) Uani 0.57(7) 1 d PGDU E 5
H21A H 0.1503 0.9815 0.8639 0.106 Uiso 0.57(7) 1 calc PR E 5
C213 C 0.264(7) 0.974(8) 0.837(3) 0.095(17) Uani 0.57(7) 1 d PGDU E 5
C214 C 0.330(7) 0.880(11) 0.826(3) 0.093(18) Uani 0.57(7) 1 d PGDU E 5
H21B H 0.3766 0.9191 0.8128 0.112 Uiso 0.57(7) 1 calc PR E 5
C215 C 0.328(7) 0.728(10) 0.833(3) 0.092(19) Uani 0.57(7) 1 d PGDU E 5
H21C H 0.3729 0.6632 0.8254 0.111 Uiso 0.57(7) 1 calc PR E 5
C216 C 0.259(8) 0.670(8) 0.852(3) 0.089(17) Uani 0.57(7) 1 d PGDU E 5
H21D H 0.2579 0.5664 0.8572 0.107 Uiso 0.57(7) 1 calc PR E 5
C225 C 0.258(2) 1.123(4) 0.8249(18) 0.10(2) Uani 0.57(7) 1 d PDU E 5
C226 C 0.326(6) 1.200(14) 0.804(3) 0.12(3) Uani 0.57(7) 1 d PDU E 5
H22L H 0.2985 1.2845 0.7928 0.178 Uiso 0.57(7) 1 calc PR E 5
H22M H 0.3505 1.1294 0.7885 0.178 Uiso 0.57(7) 1 calc PR E 5
H22N H 0.3737 1.2381 0.8184 0.178 Uiso 0.57(7) 1 calc PR E 5
C227 C 0.197(6) 1.227(10) 0.832(3) 0.11(3) Uani 0.57(7) 1 d PDU E 5
H22I H 0.1507 1.2049 0.8464 0.167 Uiso 0.57(7) 1 calc PR E 5
H22J H 0.2009 1.3231 0.8218 0.167 Uiso 0.57(7) 1 calc PR E 5
N25B N 0.120(11) 0.706(15) 0.876(5) 0.081(17) Uani 0.43(7) 1 d PDU E 6
H15Z H 0.0812 0.7770 0.8794 0.097 Uiso 0.43(7) 1 calc PR E 6
C411 C 0.204(8) 0.741(12) 0.862(4) 0.087(14) Uani 0.43(7) 1 d PGDU E 6
C412 C 0.225(7) 0.891(10) 0.857(4) 0.088(17) Uani 0.43(7) 1 d PGDU E 6
H41A H 0.1835 0.9674 0.8617 0.106 Uiso 0.43(7) 1 calc PR E 6
C413 C 0.308(8) 0.929(10) 0.844(4) 0.095(17) Uani 0.43(7) 1 d PGDU E 6
C414 C 0.369(7) 0.817(12) 0.837(4) 0.093(18) Uani 0.43(7) 1 d PGDU E 6
H41B H 0.4252 0.8433 0.8287 0.112 Uiso 0.43(7) 1 calc PR E 6
C415 C 0.347(9) 0.668(11) 0.842(4) 0.092(19) Uani 0.43(7) 1 d PGDU E 6
H41C H 0.3891 0.5914 0.8375 0.111 Uiso 0.43(7) 1 calc PR E 6
C416 C 0.265(10) 0.630(9) 0.855(4) 0.089(17) Uani 0.43(7) 1 d PGDU E 6
H41D H 0.2501 0.5274 0.8583 0.107 Uiso 0.43(7) 1 calc PR E 6
C425 C 0.327(2) 1.082(4) 0.838(2) 0.10(2) Uani 0.43(7) 1 d PDU E 6
C426 C 0.412(5) 1.147(16) 0.826(4) 0.12(3) Uani 0.43(7) 1 d PDU E 6
H42D H 0.4616 1.0876 0.8337 0.178 Uiso 0.43(7) 1 calc PR E 6
H42E H 0.4176 1.2509 0.8333 0.178 Uiso 0.43(7) 1 calc PR E 6
H42F H 0.4110 1.1455 0.8017 0.178 Uiso 0.43(7) 1 calc PR E 6
C427 C 0.273(7) 1.199(10) 0.843(4) 0.11(3) Uani 0.43(7) 1 d PDU E 6
H42A H 0.2153 1.1834 0.8515 0.167 Uiso 0.43(7) 1 calc PR E 6
H42B H 0.2928 1.2976 0.8382 0.167 Uiso 0.43(7) 1 calc PR E 6
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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C110 O12 C14 123(7) y
C15 O13 H13B 109.5 ?
C117 O15 C17 120(7) y
C121 O17 C124 122(10) y
C110 N11 C11 125(7) y
C110 N11 H11 117.5 ?
C11 N11 H11 117.5 ?
N13 N12 C12 117(10) y
N14 N13 N12 176(10) y
N11 C11 C17 114(7) y
N11 C11 C15 104(6) y
C17 C11 C15 118(7) y
N11 C11 C12 110(6) y
C17 C11 C12 109(6) y
C15 C11 C12 100(6) y
N12 C12 C13 109(7) y
N12 C12 C11 107(7) y
C13 C12 C11 105(6) y
N12 C12 H12G 111.4 ?
C13 C12 H12G 111.4 ?
C11 C12 H12G 111.4 ?
N15A C13 C14 110(9) y
N15B C13 C14 108(10) y
N15A C13 C12 107(8) y
N15B C13 C12 123(10) y
C14 C13 C12 104(6) y
N15A C13 H13A 111.8 ?
N15B C13 H13A 98.6 ?
C14 C13 H13A 111.8 ?
C12 C13 H13A 111.8 ?
O12 C14 C19A 106(9) y
O12 C14 C19B 107(8) y
O12 C14 C15 106(6) y
C19A C14 C15 118(7) y
C19B C14 C15 112(7) y
O12 C14 C13 105(7) y
C19A C14 C13 114(8) y
C19B C14 C13 119(8) y
C15 C14 C13 106(7) y
C16 C15 O13 112(7) y
C16 C15 C14 116(7) y
O13 C15 C14 106(7) y
C16 C15 C11 118(7) y
O13 C15 C11 103(6) y
C14 C15 C11 101(7) y
C15 C16 H16A 109.5 ?
C15 C16 H16B 109.5 ?
H16A C16 H16B 109.5 ?
C15 C16 H16C 109.5 ?
H16A C16 H16C 109.5 ?
H16B C16 H16C 109.5 ?
O15 C17 C11 105(7) y
O15 C17 C18 109(8) y
C11 C17 C18 115(8) y
O15 C17 H17A 109.3 ?
C11 C17 H17A 108 ?
C18 C17 H17A 109.3 ?
C17 C18 H18A 109.5 ?
C17 C18 H18B 111 ?
H18A C18 H18B 108 ?
C17 C18 H18C 111 ?
H18A C18 H18C 108 ?
H18B C18 H18C 109.5 ?
O11 C110 N11 127(8) y
O11 C110 O12 116(8) y
N11 C110 O12 117(9) y
O14 C117 O15 118(10) y
O14 C117 C118 125(9) y
O15 C117 C118 116(9) y
C119 C118 C123 120 y
C119 C118 C117 121(7) y
C123 C118 C117 118(7) y
C118 C119 C120 120 y
C118 C119 H11D 120 ?
C120 C119 H11D 120 ?
C121 C120 C119 120 y
C121 C120 H12A 120 ?
C119 C120 H12A 120 ?
O17 C121 C122 123(8) y
O17 C121 C120 117(8) y
C122 C121 C120 120 y
C123 C122 C121 120 y
C123 C122 H12B 120 ?
C121 C122 H12B 120 ?
C122 C123 C118 120 y
C122 C123 H12C 120 ?
C118 C123 H12C 120 ?
O17 C124 H12D 108 ?
O17 C124 H12E 111 ?
H12D C124 H12E 111 ?
O17 C124 H12F 109.5 ?
H12D C124 H12F 107 ?
H12E C124 H12F 111 ?
C210 O22 C24 121(6) y
C25 O23 H23B 109.5 ?
C217 O25 C27 119(7) y
C221 O27 C224 117(10) y
C210 N21 C21 122(7) y
C210 N21 H21 118.9 ?
C21 N21 H21 118.9 ?
N23 N22 C22 112(10) y
N22 N23 N24 175(10) y
C27 C21 N21 111(7) y
C27 C21 C25 117(8) y
N21 C21 C25 104(7) y
C27 C21 C22 112(7) y
N21 C21 C22 111(8) y
C25 C21 C22 101(7) y
N22 C22 C23 110(8) y
N22 C22 C21 105(8) y
C23 C22 C21 105(7) y
N22 C22 H22A 112.3 ?
C23 C22 H22A 112.3 ?
C21 C22 H22A 112.3 ?
N25A C23 C24 110(9) y
N25B C23 C24 109(10) y
N25A C23 C22 108(10) y
N25B C23 C22 118(10) y
C24 C23 C22 106(7) y
N25A C23 H23A 110.9 ?
N25B C23 H23A 101 ?
C24 C23 H23A 110.9 ?
C22 C23 H23A 110.9 ?
C23 C24 C29B 120(8) y
C23 C24 O22 107(7) y
C29B C24 O22 103(9) y
C23 C24 C29A 120(9) y
O22 C24 C29A 106(9) y
C23 C24 C25 107(7) y
C29B C24 C25 114(7) y
O22 C24 C25 105(6) y
C29A C24 C25 111(7) y
O23 C25 C26 109(7) y
O23 C25 C24 105(6) y
C26 C25 C24 120(8) y
O23 C25 C21 102(7) y
C26 C25 C21 119(7) y
C24 C25 C21 99(7) y
C25 C26 H26A 109.5 ?
C25 C26 H26B 109.5 ?
H26A C26 H26B 111 ?
C25 C26 H26C 109.5 ?
H26A C26 H26C 109.5 ?
H26B C26 H26C 108 ?
O25 C27 C21 108(7) y
O25 C27 C28 108(7) y
C21 C27 C28 115(8) y
O25 C27 H27A 108.4 ?
C21 C27 H27A 108.4 ?
C28 C27 H27A 108.4 ?
C27 C28 H28A 109.5 ?
C27 C28 H28B 109.5 ?
H28A C28 H28B 111 ?
C27 C28 H28C 108 ?
H28A C28 H28C 109.5 ?
H28B C28 H28C 109.5 ?
O21 C210 N21 124(8) y
O21 C210 O22 116(8) y
N21 C210 O22 120(8) y
O24 C217 O25 121(9) y
O24 C217 C218 126(9) y
O25 C217 C218 113(8) y
C219 C218 C223 120 y
C219 C218 C217 117(6) y
C223 C218 C217 123(6) y
C220 C219 C218 120 y
C220 C219 H21E 120 ?
C218 C219 H21E 120 ?
C219 C220 C221 120 y
C219 C220 H22B 120 ?
C221 C220 H22B 120 ?
O27 C221 C222 115(7) y
O27 C221 C220 125(7) y
C222 C221 C220 120 y
C223 C222 C221 120 y
C223 C222 H22C 120 ?
C221 C222 H22C 120 ?
C222 C223 C218 120 y
C222 C223 H22D 120 ?
C218 C223 H22D 120 ?
O27 C224 H22E 109.5 ?
O27 C224 H22F 109.5 ?
H22E C224 H22F 109.5 ?
O27 C224 H22G 109.5 ?
H22E C224 H22G 109.5 ?
H22F C224 H22G 109.5 ?
O16A C19A C14 106(7) y
O16A C19A H19A 110.4 ?
C14 C19A H19A 110.4 ?
O16A C19A H19B 110.4 ?
C14 C19A H19B 110.4 ?
H19A C19A H19B 108.6 ?
C19A O16A SI1A 133(4) y
O16A SI1A C134 106(2) y
O16A SI1A C128 105(2) y
C134 SI1A C128 116.87(8) y
O16A SI1A C140 107.6(19) y
C134 SI1A C140 110.6(1) y
C128 SI1A C140 109.7(8) y
C129 C128 C133 120 y
C129 C128 SI1A 121.57(7) y
C133 C128 SI1A 118.42(7) y
C128 C129 C130 120 y
C128 C129 H22H 120 ?
C130 C129 H22H 120 ?
C131 C130 C129 120 y
C131 C130 H23C 120 ?
C129 C130 H23C 120 ?
C130 C131 C132 120 y
C130 C131 H23D 120 ?
C132 C131 H23D 120 ?
C133 C132 C131 120 y
C133 C132 H23E 120 ?
C131 C132 H23E 120 ?
C132 C133 C128 120 y
C132 C133 H23F 120 ?
C128 C133 H23F 120 ?
C135 C134 C139 120 y
C135 C134 SI1A 115.63(16) y
C139 C134 SI1A 122.96(17) y
C136 C135 C134 120 y
C136 C135 H23G 120 ?
C134 C135 H23G 120 ?
C135 C136 C137 120 y
C135 C136 H23H 120 ?
C137 C136 H23H 120 ?
C138 C137 C136 120 y
C138 C137 H23I 120 ?
C136 C137 H23I 120 ?
C139 C138 C137 120 y
C139 C138 H23J 120 ?
C137 C138 H23J 120 ?
C138 C139 C134 120 y
C138 C139 H23K 120 ?
C134 C139 H23K 120 ?
C141 C140 C142 109(3) y
C141 C140 C143 108(3) y
C142 C140 C143 109(3) y
C141 C140 SI1A 111(2) y
C142 C140 SI1A 110(2) y
C143 C140 SI1A 110(2) y
O26A C29A C24 106(7) y
O26A C29A H29A 110.5 ?
C24 C29A H29A 110.5 ?
O26A C29A H29B 110.5 ?
C24 C29A H29B 110.5 ?
H29A C29A H29B 108.7 ?
C29A O26A SI2A 136(4) y
O26A SI2A C240 111(2) y
O26A SI2A C228 108(2) y
C240 SI2A C228 110.9(13) y
O26A SI2A C234 108(2) y
C240 SI2A C234 111.8(14) y
C228 SI2A C234 107.25(6) y
C229 C228 C233 120.00(6) y
C229 C228 SI2A 108.01(18) y
C233 C228 SI2A 131.92(18) y
C230 C229 C228 120 y
C230 C229 H12H 120 ?
C228 C229 H12H 120 ?
C229 C230 C231 120 y
C229 C230 H13C 120 ?
C231 C230 H13C 120 ?
C232 C231 C230 120.00(6) y
C232 C231 H13D 120 ?
C230 C231 H13D 120 ?
C233 C232 C231 120 y
C233 C232 H13E 120 ?
C231 C232 H13E 120 ?
C232 C233 C228 120 y
C232 C233 H13F 120 ?
C228 C233 H13F 120 ?
C235 C234 C239 120 y
C235 C234 SI2A 129.30(8) y
C239 C234 SI2A 110.68(7) y
C234 C235 C236 120.00(5) y
C234 C235 H13G 120 ?
C236 C235 H13G 120 ?
C235 C236 C237 120 y
C235 C236 H13H 120 ?
C237 C236 H13H 120 ?
C238 C237 C236 120.00(6) y
C238 C237 H13I 120 ?
C236 C237 H13I 120 ?
C237 C238 C239 120 y
C237 C238 H13J 120 ?
C239 C238 H13J 120 ?
C238 C239 C234 120 y
C238 C239 H13K 120 ?
C234 C239 H13K 120 ?
C241 C240 C243 108(3) y
C241 C240 C242 108(3) y
C243 C240 C242 108(3) y
C241 C240 SI2A 112(3) y
C243 C240 SI2A 110(3) y
C242 C240 SI2A 111(3) y
O16B C19B C14 106(6) y
O16B C19B H19C 110.5 ?
C14 C19B H19C 110.5 ?
O16B C19B H19D 110.5 ?
C14 C19B H19D 110.5 ?
H19C C19B H19D 108.7 ?
C19B O16B SI1B 135(4) y
O16B SI1B C340 110(2) y
O16B SI1B C334 108(2) y
C340 SI1B C334 111.8(14) y
O16B SI1B C328 106.5(19) y
C340 SI1B C328 110.6(13) y
C334 SI1B C328 109.62(7) y
C329 C328 C333 120 y
C329 C328 SI1B 122.82(11) y
C333 C328 SI1B 117.17(10) y
C328 C329 C330 120 y
C328 C329 H24N 120 ?
C330 C329 H24N 120 ?
C329 C330 C331 120 y
C329 C330 H24M 120 ?
C331 C330 H24M 120 ?
C332 C331 C330 120.00(7) y
C332 C331 H24L 120 ?
C330 C331 H24L 120 ?
C331 C332 C333 120 y
C331 C332 H24K 120 ?
C333 C332 H24K 120 ?
C332 C333 C328 120 y
C332 C333 H24J 120 ?
C328 C333 H24J 120 ?
C335 C334 C339 120 y
C335 C334 SI1B 121.74(17) y
C339 C334 SI1B 118.25(17) y
C334 C335 C336 120 y
C334 C335 H25J 120 ?
C336 C335 H25J 120 ?
C335 C336 C337 120 y
C335 C336 H26D 120 ?
C337 C336 H26D 120 ?
C336 C337 C338 120 y
C336 C337 H26E 120 ?
C338 C337 H26E 120 ?
C339 C338 C337 120 y
C339 C338 H26F 120 ?
C337 C338 H26F 120 ?
C338 C339 C334 120 y
C338 C339 H26G 120 ?
C334 C339 H26G 120 ?
C341 C340 C343 108(3) y
C341 C340 C342 108(4) y
C343 C340 C342 108(3) y
C341 C340 SI1B 111(3) y
C343 C340 SI1B 110(3) y
C342 C340 SI1B 111(3) y
C340 C341 H25A 109.5 ?
C340 C341 H25B 109.5 ?
H25A C341 H25B 109.5 ?
C340 C341 H25C 109.5 ?
H25A C341 H25C 108 ?
H25B C341 H25C 109.5 ?
C340 C342 H25D 109.5 ?
C340 C342 H25E 109.5 ?
H25D C342 H25E 109.5 ?
C340 C342 H25F 109.5 ?
H25D C342 H25F 109.5 ?
H25E C342 H25F 109.5 ?
C340 C343 H25G 109.5 ?
C340 C343 H25H 109.5 ?
H25G C343 H25H 109.5 ?
C340 C343 H25I 109.5 ?
H25G C343 H25I 109.5 ?
H25H C343 H25I 109.5 ?
O26B C29B C24 104(6) y
O26B C29B H29C 111 ?
C24 C29B H29C 111 ?
O26B C29B H29D 111 ?
C24 C29B H29D 111 ?
H29C C29B H29D 109 ?
C29B O26B SI2B 134(4) y
O26B SI2B C428 106(2) y
O26B SI2B C434 107(2) y
C428 SI2B C434 113.93(7) y
O26B SI2B C440 108(2) y
C428 SI2B C440 110(14) y
C434 SI2B C440 111(14) y
C429 C428 C433 120 y
C429 C428 SI2B 123.01(16) y
C433 C428 SI2B 116.48(15) y
C430 C429 C428 120 y
C430 C429 H14N 120 ?
C428 C429 H14N 120 ?
C429 C430 C431 120 y
C429 C430 H14M 120 ?
C431 C430 H14M 120 ?
C432 C431 C430 120 y
C432 C431 H14L 120 ?
C430 C431 H14L 120 ?
C431 C432 C433 120 y
C431 C432 H14K 120 ?
C433 C432 H14K 120 ?
C432 C433 C428 120 y
C432 C433 H14J 120 ?
C428 C433 H14J 120 ?
C435 C434 C439 120 y
C435 C434 SI2B 124.40(6) y
C439 C434 SI2B 115.59(5) y
C436 C435 C434 120 y
C436 C435 H16G 120 ?
C434 C435 H16G 120 ?
C435 C436 C437 120 y
C435 C436 H16F 120 ?
C437 C436 H16F 120 ?
C436 C437 C438 120 y
C436 C437 H16E 120 ?
C438 C437 H16E 120 ?
C439 C438 C437 120 y
C439 C438 H16D 120 ?
C437 C438 H16D 120 ?
C438 C439 C434 120 y
C438 C439 H15J 120 ?
C434 C439 H15J 120 ?
C441 C440 C442 108(4) y
C441 C440 C443 108(4) y
C442 C440 C443 108(4) y
C441 C440 SI2B 111(3) y
C442 C440 SI2B 111(3) y
C443 C440 SI2B 110(3) y
C440 C441 H15D 109.5 ?
C440 C441 H15E 108 ?
H15D C441 H15E 109.5 ?
C440 C441 H15F 109.5 ?
H15D C441 H15F 111 ?
H15E C441 H15F 109.5 ?
C440 C442 H15G 109.5 ?
C440 C442 H15H 109.5 ?
H15G C442 H15H 109.5 ?
C440 C442 H15I 109.5 ?
H15G C442 H15I 109.5 ?
H15H C442 H15I 109.5 ?
C440 C443 H15A 109.5 ?
C440 C443 H15B 109.5 ?
H15A C443 H15B 109.5 ?
C440 C443 H15C 109.5 ?
H15A C443 H15C 109.5 ?
H15B C443 H15C 109.5 ?
C111 N15A C13 123(9) y
C111 N15A H15W 118.7 ?
C13 N15A H15W 118.7 ?
C112 C111 C116 120.00(5) y
C112 C111 N15A 119(6) y
C116 C111 N15A 121(6) y
C113 C112 C111 120.00(15) y
C113 C112 H11A 120 ?
C111 C112 H11A 120 ?
C112 C113 C114 120.0(1) y
C112 C113 C125 120(6) y
C114 C113 C125 120(5) y
C115 C114 C113 120.00(6) y
C115 C114 H11B 120 ?
C113 C114 H11B 120 ?
C116 C115 C114 120.00(17) y
C116 C115 H11C 120 ?
C114 C115 H11C 120 ?
C115 C116 C111 120.00(11) y
C115 C116 H11E 120 ?
C111 C116 H11E 120 ?
C127 C125 C113 129(7) y
C127 C125 C126 105(5) y
C113 C125 C126 126(6) y
C125 C127 H12I 120 ?
C125 C127 H12J 120 ?
H12I C127 H12J 120 ?
C311 N15B C13 121(10) y
C311 N15B H15X 119.3 ?
C13 N15B H15X 119.3 ?
C312 C311 C316 120.00(11) y
C312 C311 N15B 119(7) y
C316 C311 N15B 121(7) y
C311 C312 C313 120.0(2) y
C311 C312 H31A 120 ?
C313 C312 H31A 120 ?
C314 C313 C312 120.00(12) y
C314 C313 C325 121(7) y
C312 C313 C325 119(6) y
C313 C314 C315 120.00(11) y
C313 C314 H31B 120 ?
C315 C314 H31B 120 ?
C314 C315 C316 120.0(2) y
C314 C315 H31C 120 ?
C316 C315 H31C 120 ?
C315 C316 C311 120.00(16) y
C315 C316 H31D 120 ?
C311 C316 H31D 120 ?
C327 C325 C313 127(7) y
C327 C325 C326 106(6) y
C313 C325 C326 127(8) y
C325 C327 H32A 120 ?
C325 C327 H32B 120 ?
H32A C327 H32B 120 ?
C211 N25A C23 124(10) y
C211 N25A H15Y 118.2 ?
C23 N25A H15Y 118.2 ?
C212 C211 C216 120.00(12) y
C212 C211 N25A 118(6) y
C216 C211 N25A 122(6) y
C213 C212 C211 120.00(6) y
C213 C212 H21A 120 ?
C211 C212 H21A 120 ?
C212 C213 C214 120.00(12) y
C212 C213 C225 120(6) y
C214 C213 C225 119(6) y
C215 C214 C213 120.00(11) y
C215 C214 H21B 120 ?
C213 C214 H21B 120 ?
C214 C215 C216 120.00(9) y
C214 C215 H21C 120 ?
C216 C215 H21C 120 ?
C215 C216 C211 120.0(1) y
C215 C216 H21D 120 ?
C211 C216 H21D 120 ?
C227 C225 C213 128(7) y
C227 C225 C226 106(5) y
C213 C225 C226 126(7) y
C225 C227 H22I 120 ?
C225 C227 H22J 120 ?
H22I C227 H22J 120 ?
C411 N25B C23 121(10) y
C411 N25B H15Z 119.6 ?
C23 N25B H15Z 119.6 ?
C412 C411 C416 120.00(13) y
C412 C411 N25B 119(6) y
C416 C411 N25B 121(7) y
C413 C412 C411 120.00(8) y
C413 C412 H41A 120 ?
C411 C412 H41A 120 ?
C412 C413 C414 120.00(17) y
C412 C413 C425 119(6) y
C414 C413 C425 121(6) y
C413 C414 C415 120.00(15) y
C413 C414 H41B 120 ?
C415 C414 H41B 120 ?
C416 C415 C414 120.00(7) y
C416 C415 H41C 120 ?
C414 C415 H41C 120 ?
C415 C416 C411 120.00(15) y
C415 C416 H41D 120 ?
C411 C416 H41D 120 ?
C427 C425 C413 127(7) y
C427 C425 C426 106(6) y
C413 C425 C426 127(7) y
C425 C427 H42A 120 ?
C425 C427 H42B 120 ?
H42A C427 H42B 120 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O11 C110 1.22(10) y
O12 C110 1.37(10) y
O12 C14 1.47(10) y
O13 C15 1.48(10) y
O13 H13b 0.84 ?
O14 C117 1.23(10) y
O15 C117 1.32(10) y
O15 C17 1.44(11) y
O17 C121 1.34(11) y
O17 C124 1.44(14) y
N11 C110 1.26(10) y
N11 C11 1.48(11) y
N11 H11 0.88 ?
N12 N13 1.23(7) y
N12 C12 1.47(8) y
N13 N14 1.14(15) y
C11 C17 1.50(11) y
C11 C15 1.57(11) y
C11 C12 1.63(8) y
C12 C13 1.58(9) y
C12 H12g 1 ?
C13 N15a 1.45(11) y
C13 N15b 1.45(14) y
C13 C14 1.56(12) y
C13 H13a 1 ?
C14 C19a 1.50(11) y
C14 C19b 1.51(11) y
C14 C15 1.52(12) y
C15 C16 1.46(11) y
C16 H16a 0.98 ?
C16 H16b 0.98 ?
C16 H16c 0.98 ?
C17 C18 1.56(13) y
C17 H17a 1 ?
C18 H18a 1 ?
C18 H18b 0.98 ?
C18 H18c 0.98 ?
C117 C118 1.41(12) y
C118 C119 1.39 y
C118 C123 1.39 y
C119 C120 1.39 y
C119 H11d 0.95 ?
C120 C121 1.39 y
C120 H12a 0.95 ?
C121 C122 1.38 y
C122 C123 1.40 y
C122 H12b 0.95 ?
C123 H12c 0.95 ?
C124 H12d 1 ?
C124 H12e 0.94 ?
C124 H12f 1 ?
O21 C210 1.23(10) y
O22 C210 1.35(10) y
O22 C24 1.52(10) y
O23 C25 1.48(10) y
O23 H23b 0.84 ?
O24 C217 1.21(10) y
O25 C217 1.35(10) y
O25 C27 1.44(10) y
O27 C221 1.35(10) y
O27 C224 1.53(14) y
N21 C210 1.32(10) y
N21 C21 1.48(11) y
N21 H21 0.88 ?
N22 N23 1.18(10) y
N22 C22 1.46(12) y
N23 N24 1.21(11) y
C21 C27 1.47(11) y
C21 C25 1.59(13) y
C21 C22 1.63(8) y
C22 C23 1.58(9) y
C22 H22a 1 ?
C23 N25a 1.44(12) y
C23 N25b 1.44(13) y
C23 C24 1.49(12) y
C23 H23a 1 ?
C24 C29b 1.52(11) y
C24 C29a 1.53(11) y
C24 C25 1.55(12) y
C25 C26 1.48(12) y
C26 H26a 0.96 ?
C26 H26b 0.98 ?
C26 H26c 0.98 ?
C27 C28 1.54(13) y
C27 H27a 1 ?
C28 H28a 0.96 ?
C28 H28b 0.98 ?
C28 H28c 0.98 ?
C217 C218 1.45(11) y
C218 C219 1.39 y
C218 C223 1.39 y
C219 C220 1.39 y
C219 H21e 0.95 ?
C220 C221 1.39 y
C220 H22b 0.95 ?
C221 C222 1.39 y
C222 C223 1.39 y
C222 H22c 0.95 ?
C223 H22d 0.95 ?
C224 H22e 0.98 ?
C224 H22f 0.98 ?
C224 H22g 0.98 ?
C19a O16a 1.42(3) y
C19a H19a 0.99 ?
C19a H19b 0.99 ?
O16a Si1a 1.66(2) y
Si1a C134 1.8801(11) y
Si1a C128 1.8806(11) y
Si1a C140 1.8890(11) y
C128 C129 1.39 y
C128 C133 1.39 y
C129 C130 1.39 y
C129 H22h 0.95 ?
C130 C131 1.39 y
C130 H23c 0.95 ?
C131 C132 1.39 y
C131 H23d 0.95 ?
C132 C133 1.39 y
C132 H23e 0.95 ?
C133 H23f 0.95 ?
C134 C135 1.39 y
C134 C139 1.39 y
C135 C136 1.39 y
C135 H23g 0.95 ?
C136 C137 1.39 y
C136 H23h 0.95 ?
C137 C138 1.39 y
C137 H23i 0.95 ?
C138 C139 1.39 y
C138 H23j 0.95 ?
C139 H23k 0.95 ?
C140 C141 1.54(3) y
C140 C142 1.54(3) y
C140 C143 1.54(3) y
C141 H24a 0.98 ?
C141 H24b 0.98 ?
C141 H24c 0.98 ?
C142 H24d 0.98 ?
C142 H24e 0.98 ?
C142 H24f 0.98 ?
C143 H24g 0.98 ?
C143 H24h 0.98 ?
C143 H24i 0.98 ?
C29a O26a 1.41(3) y
C29a H29a 0.99 ?
C29a H29b 0.99 ?
O26a Si2a 1.63(2) y
Si2a C240 1.87(2) y
Si2a C228 1.8790(11) y
Si2a C234 1.8805(11) y
C228 C229 1.39 y
C228 C233 1.39 y
C229 C230 1.39 y
C229 H12h 0.95 ?
C230 C231 1.39 y
C230 H13c 0.95 ?
C231 C232 1.39 y
C231 H13d 0.95 ?
C232 C233 1.39 y
C232 H13e 0.95 ?
C233 H13f 0.95 ?
C234 C235 1.39 y
C234 C239 1.39 y
C235 C236 1.40 y
C235 H13g 0.95 ?
C236 C237 1.39 y
C236 H13h 0.95 ?
C237 C238 1.39 y
C237 H13i 0.95 ?
C238 C239 1.39 y
C238 H13j 0.95 ?
C239 H13k 0.95 ?
C240 C241 1.54(4) y
C240 C243 1.54(4) y
C240 C242 1.54(4) y
C241 H14a 0.98 ?
C241 H14b 0.98 ?
C241 H14c 0.98 ?
C242 H14d 0.98 ?
C242 H14e 0.98 ?
C242 H14f 0.98 ?
C243 H14g 0.98 ?
C243 H14h 1 ?
C243 H14i 0.98 ?
C19b O16b 1.41(3) y
C19b H19c 0.99 ?
C19b H19d 0.99 ?
O16b Si1b 1.64(2) y
Si1b C340 1.88(2) y
Si1b C334 1.8780(11) y
Si1b C328 1.8783(11) y
C328 C329 1.39 y
C328 C333 1.39 y
C329 C330 1.39 y
C329 H24n 0.95 ?
C330 C331 1.39 y
C330 H24m 0.95 ?
C331 C332 1.39 y
C331 H24l 0.95 ?
C332 C333 1.39 y
C332 H24k 0.95 ?
C333 H24j 0.95 ?
C334 C335 1.39 y
C334 C339 1.39 y
C335 C336 1.39 y
C335 H25j 0.95 ?
C336 C337 1.39 y
C336 H26d 0.95 ?
C337 C338 1.39 y
C337 H26e 0.95 ?
C338 C339 1.39 y
C338 H26f 0.95 ?
C339 H26g 0.95 ?
C340 C341 1.54(4) y
C340 C343 1.54(4) y
C340 C342 1.54(4) y
C341 H25a 0.98 ?
C341 H25b 0.96 ?
C341 H25c 0.98 ?
C342 H25d 0.98 ?
C342 H25e 0.98 ?
C342 H25f 0.98 ?
C343 H25g 0.98 ?
C343 H25h 0.98 ?
C343 H25i 0.98 ?
C29b O26b 1.41(3) y
C29b H29c 0.99 ?
C29b H29d 0.99 ?
O26b Si2b 1.65(2) y
Si2b C428 1.8792(11) y
Si2b C434 1.8804(11) y
Si2b C440 1.89(2) y
C428 C429 1.39 y
C428 C433 1.39 y
C429 C430 1.39 y
C429 H14n 0.95 ?
C430 C431 1.39 y
C430 H14m 0.95 ?
C431 C432 1.39 y
C431 H14l 0.95 ?
C432 C433 1.39 y
C432 H14k 0.95 ?
C433 H14j 0.95 ?
C434 C435 1.39 y
C434 C439 1.39 y
C435 C436 1.39 y
C435 H16g 0.95 ?
C436 C437 1.39 y
C436 H16f 0.95 ?
C437 C438 1.39 y
C437 H16e 0.95 ?
C438 C439 1.39 y
C438 H16d 0.95 ?
C439 H15j 0.95 ?
C440 C441 1.54(4) y
C440 C442 1.54(4) y
C440 C443 1.54(4) y
C441 H15d 0.98 ?
C441 H15e 0.98 ?
C441 H15f 0.98 ?
C442 H15g 0.98 ?
C442 H15h 0.98 ?
C442 H15i 0.98 ?
C443 H15a 0.98 ?
C443 H15b 0.98 ?
C443 H15c 0.98 ?
N15a C111 1.41(9) y
N15a H15w 0.88 ?
C111 C112 1.39 y
C111 C116 1.3900(16) y
C112 C113 1.38 y
C112 H11a 0.95 ?
C113 C114 1.3800(17) y
C113 C125 1.42(7) y
C114 C115 1.3900(13) y
C114 H11b 0.95 ?
C115 C116 1.38 y
C115 H11c 0.95 ?
C116 H11e 0.95 ?
C125 C127 1.335(11) y
C125 C126 1.500(11) y
C126 H12l 0.98 ?
C126 H12m 0.98 ?
C126 H12n 0.98 ?
C127 H12i 0.95 ?
C127 H12j 0.95 ?
N15b C311 1.42(11) y
N15b H15x 0.88 ?
C311 C312 1.39 y
C311 C316 1.390(3) y
C312 C313 1.38 y
C312 H31a 0.95 ?
C313 C314 1.390(2) y
C313 C325 1.42(8) y
C314 C315 1.3900(13) y
C314 H31b 0.95 ?
C315 C316 1.3900(12) y
C315 H31c 0.95 ?
C316 H31d 0.95 ?
C325 C327 1.335(11) y
C325 C326 1.500(11) y
C326 H32d 0.98 ?
C326 H32e 0.98 ?
C326 H32f 0.98 ?
C327 H32a 0.95 ?
C327 H32b 0.95 ?
N25a C211 1.42(10) y
N25a H15y 0.88 ?
C211 C212 1.3900(14) y
C211 C216 1.39 y
C212 C213 1.3900(14) y
C212 H21a 0.95 ?
C213 C214 1.38 y
C213 C225 1.42(7) y
C214 C215 1.3900(16) y
C214 H21b 0.95 ?
C215 C216 1.4000(16) y
C215 H21c 0.95 ?
C216 H21d 0.95 ?
C225 C227 1.335(11) y
C225 C226 1.500(11) y
C226 H22l 0.98 ?
C226 H22m 0.98 ?
C226 H22n 0.98 ?
C227 H22i 0.95 ?
C227 H22j 0.95 ?
N25b C411 1.43(10) y
N25b H15z 0.88 ?
C411 C412 1.3900(18) y
C411 C416 1.39 y
C412 C413 1.4000(16) y
C412 H41a 0.95 ?
C413 C414 1.39 y
C413 C425 1.42(8) y
C414 C415 1.390(2) y
C414 H41b 0.95 ?
C415 C416 1.3900(18) y
C415 H41c 0.95 ?
C416 H41d 0.95 ?
C425 C427 1.335(11) y
C425 C426 1.500(11) y
C426 H42d 0.98 ?
C426 H42e 0.98 ?
C426 H42f 0.98 ?
C427 H42a 0.95 ?
C427 H42b 0.95 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N11 H11 O14 0.88 1.98 2.86(10) 174 2_656
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_publ_flag
C110 N11 C11 C17 167(9) y
C110 N11 C11 C15 37(11) y
C110 N11 C11 C12 -69(10) y
N13 N12 C12 C13 94(11) y
N13 N12 C12 C11 -152(9) y
N11 C11 C12 N12 -37(8) y
C17 C11 C12 N12 89(8) y
C15 C11 C12 N12 -147(7) y
N11 C11 C12 C13 79(7) y
C17 C11 C12 C13 -154(7) y
C15 C11 C12 C13 -30(8) y
N12 C12 C13 N15A -126(9) y
C11 C12 C13 N15A 119(9) y
N12 C12 C13 N15B -120(12) y
C11 C12 C13 N15B 125(12) y
N12 C12 C13 C14 118(7) y
C11 C12 C13 C14 3(8) y
C110 O12 C14 C19A -157(8) y
C110 O12 C14 C19B -151(8) y
C110 O12 C14 C15 -30(11) y
C110 O12 C14 C13 82(10) y
N15A C13 C14 O12 160(8) y
N15B C13 C14 O12 143(12) y
C12 C13 C14 O12 -85(7) y
N15A C13 C14 C19A 44(11) y
N15B C13 C14 C19A 27(14) y
C12 C13 C14 C19A 159(8) y
N15A C13 C14 C19B 40(11) y
N15B C13 C14 C19B 23(15) y
C12 C13 C14 C19B 155(8) y
N15A C13 C14 C15 -87(9) y
N15B C13 C14 C15 -105(12) y
C12 C13 C14 C15 27(8) y
O12 C14 C15 C16 -65(9) y
C19A C14 C15 C16 54(12) y
C19B C14 C15 C16 52(11) y
C13 C14 C15 C16 -176(7) y
O12 C14 C15 O13 171(6) y
C19A C14 C15 O13 -70(12) y
C19B C14 C15 O13 -72(11) y
C13 C14 C15 O13 59(8) y
O12 C14 C15 C11 64(8) y
C19A C14 C15 C11 -177(10) y
C19B C14 C15 C11 -179(9) y
C13 C14 C15 C11 -48(7) y
N11 C11 C15 C16 60(9) y
C17 C11 C15 C16 -68(10) y
C12 C11 C15 C16 174(7) y
N11 C11 C15 O13 -177(6) y
C17 C11 C15 O13 56(9) y
C12 C11 C15 O13 -62(7) y
N11 C11 C15 C14 -68(7) y
C17 C11 C15 C14 165(7) y
C12 C11 C15 C14 47(8) y
C117 O15 C17 C11 -154(7) y
C117 O15 C17 C18 83(9) y
N11 C11 C17 O15 -53(9) y
C15 C11 C17 O15 70(9) y
C12 C11 C17 O15 -177(6) y
N11 C11 C17 C18 67(9) y
C15 C11 C17 C18 -170(8) y
C12 C11 C17 C18 -58(10) y
C11 N11 C110 O11 179(9) y
C11 N11 C110 O12 1(14) y
C14 O12 C110 O11 176(9) y
C14 O12 C110 N11 -6(14) y
C17 O15 C117 O14 2(12) y
C17 O15 C117 C118 172(7) y
O14 C117 C118 C119 178(7) y
O15 C117 C118 C119 9(9) y
O14 C117 C118 C123 -3(11) y
O15 C117 C118 C123 -172(5) y
C123 C118 C119 C120 0.61 y
C117 C118 C119 C120 178(7) y
C118 C119 C120 C121 -1.22 y
C124 O17 C121 C122 -3(15) y
C124 O17 C121 C120 -179(10) y
C119 C120 C121 O17 178(7) y
C119 C120 C121 C122 1.55 y
O17 C121 C122 C123 -178(8) y
C120 C121 C122 C123 -1.25 y
C121 C122 C123 C118 0 y
C119 C118 C123 C122 0 y
C117 C118 C123 C122 -178(6) y
C210 N21 C21 C27 166(8) y
C210 N21 C21 C25 39(10) y
C210 N21 C21 C22 -68(11) y
N23 N22 C22 C23 100(11) y
N23 N22 C22 C21 -148(9) y
C27 C21 C22 N22 90(9) y
N21 C21 C22 N22 -34(9) y
C25 C21 C22 N22 -144(8) y
C27 C21 C22 C23 -154(8) y
N21 C21 C22 C23 81(9) y
C25 C21 C22 C23 -28(9) y
N22 C22 C23 N25A -128(10) y
C21 C22 C23 N25A 119(10) y
N22 C22 C23 N25B -124(11) y
C21 C22 C23 N25B 124(11) y
N22 C22 C23 C24 114(9) y
C21 C22 C23 C24 1(10) y
N25A C23 C24 C29B 43(13) y
N25B C23 C24 C29B 32(14) y
C22 C23 C24 C29B 160(9) y
N25A C23 C24 O22 159(9) y
N25B C23 C24 O22 148(11) y
C22 C23 C24 O22 -84(8) y
N25A C23 C24 C29A 39(13) y
N25B C23 C24 C29A 28(14) y
C22 C23 C24 C29A 156(8) y
N25A C23 C24 C25 -89(10) y
N25B C23 C24 C25 -100(12) y
C22 C23 C24 C25 28(9) y
C210 O22 C24 C23 81(9) y
C210 O22 C24 C29B -152(8) y
C210 O22 C24 C29A -150(8) y
C210 O22 C24 C25 -33(11) y
C23 C24 C25 O23 60(8) y
C29B C24 C25 O23 -75(11) y
O22 C24 C25 O23 173(6) y
C29A C24 C25 O23 -73(11) y
C23 C24 C25 C26 -177(8) y
C29B C24 C25 C26 48(12) y
O22 C24 C25 C26 -64(10) y
C29A C24 C25 C26 51(12) y
C23 C24 C25 C21 -46(8) y
C29B C24 C25 C21 179(9) y
O22 C24 C25 C21 68(8) y
C29A C24 C25 C21 -178(10) y
C27 C21 C25 O23 58(9) y
N21 C21 C25 O23 -180(6) y
C22 C21 C25 O23 -65(8) y
C27 C21 C25 C26 -62(10) y
N21 C21 C25 C26 61(9) y
C22 C21 C25 C26 175(8) y
C27 C21 C25 C24 166(7) y
N21 C21 C25 C24 -72(7) y
C22 C21 C25 C24 43(8) y
C217 O25 C27 C21 -151(7) y
C217 O25 C27 C28 83(9) y
N21 C21 C27 O25 -52(9) y
C25 C21 C27 O25 67(9) y
C22 C21 C27 O25 -177(7) y
N21 C21 C27 C28 69(10) y
C25 C21 C27 C28 -172(8) y
C22 C21 C27 C28 -56(11) y
C21 N21 C210 O21 179(9) y
C21 N21 C210 O22 0(13) y
C24 O22 C210 O21 177(8) y
C24 O22 C210 N21 -5(13) y
C27 O25 C217 O24 -3(12) y
C27 O25 C217 C218 172(6) y
O24 C217 C218 C219 0(11) y
O25 C217 C218 C219 -175(5) y
O24 C217 C218 C223 -179(7) y
O25 C217 C218 C223 6(9) y
C223 C218 C219 C220 0 y
C217 C218 C219 C220 -179(6) y
C218 C219 C220 C221 0 y
C224 O27 C221 C222 -174(8) y
C224 O27 C221 C220 7(12) y
C219 C220 C221 O27 179(8) y
C219 C220 C221 C222 0 y
O27 C221 C222 C223 -179(7) y
C220 C221 C222 C223 0 y
C221 C222 C223 C218 0 y
C219 C218 C223 C222 0 y
C217 C218 C223 C222 179(7) y
O12 C14 C19A O16A -65(12) y
C15 C14 C19A O16A 176(9) y
C13 C14 C19A O16A 51(13) y
C14 C19A O16A SI1A 162(6) y
C19A O16A SI1A C134 78(11) y
C19A O16A SI1A C128 -46(11) y
C19A O16A SI1A C140 -163(11) y
O16A SI1A C128 C129 138(2) y
C134 SI1A C128 C129 19.9(4) y
C140 SI1A C128 C129 -107(13) y
O16A SI1A C128 C133 -41(2) y
C134 SI1A C128 C133 -158.80(19) y
C140 SI1A C128 C133 74.3(13) y
C133 C128 C129 C130 0 y
SI1A C128 C129 C130 -178.64(19) y
C128 C129 C130 C131 0 y
C129 C130 C131 C132 0 y
C130 C131 C132 C133 0 y
C131 C132 C133 C128 0 y
C129 C128 C133 C132 0 y
SI1A C128 C133 C132 178.69(18) y
O16A SI1A C134 C135 177(2) y
C128 SI1A C134 C135 -66.0(3) y
C140 SI1A C134 C135 60.5(11) y
O16A SI1A C134 C139 -17(2) y
C128 SI1A C134 C139 100.4(3) y
C140 SI1A C134 C139 -133.1(11) y
C139 C134 C135 C136 0 y
SI1A C134 C135 C136 166.83(9) y
C134 C135 C136 C137 0 y
C135 C136 C137 C138 0 y
C136 C137 C138 C139 0 y
C137 C138 C139 C134 0 y
C135 C134 C139 C138 0 y
SI1A C134 C139 C138 -165.83(6) y
O16A SI1A C140 C141 60(4) y
C134 SI1A C140 C141 175(3) y
C128 SI1A C140 C141 -54(3) y
O16A SI1A C140 C142 180(4) y
C134 SI1A C140 C142 -64(4) y
C128 SI1A C140 C142 66(4) y
O16A SI1A C140 C143 -60(4) y
C134 SI1A C140 C143 55(4) y
C128 SI1A C140 C143 -174(4) y
C23 C24 C29A O26A 62(15) y
C29B C24 C29A O26A -28(10) y
O22 C24 C29A O26A -58(13) y
C25 C24 C29A O26A -172(10) y
C24 C29A O26A SI2A -177(7) y
C29A O26A SI2A C240 42(13) y
C29A O26A SI2A C228 -80(13) y
C29A O26A SI2A C234 165(13) y
O26A SI2A C228 C229 -6(2) y
C240 SI2A C228 C229 -127.4(18) y
C234 SI2A C228 C229 110.2(2) y
O26A SI2A C228 C233 177(2) y
C240 SI2A C228 C233 55.5(18) y
C234 SI2A C228 C233 -66.8(3) y
C233 C228 C229 C230 0 y
SI2A C228 C229 C230 -177.45(8) y
C228 C229 C230 C231 0 y
C229 C230 C231 C232 0 y
C230 C231 C232 C233 0 y
C231 C232 C233 C228 0 y
C229 C228 C233 C232 0 y
SI2A C228 C233 C232 176.75(11) y
O26A SI2A C234 C235 136(2) y
C240 SI2A C234 C235 -101.2(17) y
C228 SI2A C234 C235 20.6(4) y
O26A SI2A C234 C239 -45(2) y
C240 SI2A C234 C239 77(17) y
C228 SI2A C234 C239 -161.24(19) y
C239 C234 C235 C236 0 y
SI2A C234 C235 C236 178.0(2) y
C234 C235 C236 C237 0 y
C235 C236 C237 C238 0 y
C236 C237 C238 C239 0 y
C237 C238 C239 C234 0 y
C235 C234 C239 C238 0 y
SI2A C234 C239 C238 -178.36(19) y
O26A SI2A C240 C241 -69(5) y
C228 SI2A C240 C241 50(4) y
C234 SI2A C240 C241 170(4) y
O26A SI2A C240 C243 51(5) y
C228 SI2A C240 C243 171(4) y
C234 SI2A C240 C243 -70(4) y
O26A SI2A C240 C242 171(5) y
C228 SI2A C240 C242 -70(4) y
C234 SI2A C240 C242 50(4) y
O12 C14 C19B O16B -66(12) y
C15 C14 C19B O16B 178(9) y
C13 C14 C19B O16B 53(13) y
C14 C19B O16B SI1B 171(6) y
C19B O16B SI1B C340 56(12) y
C19B O16B SI1B C334 -66(12) y
C19B O16B SI1B C328 176(11) y
O16B SI1B C328 C329 151(2) y
C340 SI1B C328 C329 -90(17) y
C334 SI1B C328 C329 33.8(3) y
O16B SI1B C328 C333 -31(2) y
C340 SI1B C328 C333 88.6(16) y
C334 SI1B C328 C333 -147.71(17) y
C333 C328 C329 C330 0 y
SI1B C328 C329 C330 178.48(18) y
C328 C329 C330 C331 0 y
C329 C330 C331 C332 0 y
C330 C331 C332 C333 0 y
C331 C332 C333 C328 0 y
C329 C328 C333 C332 0 y
SI1B C328 C333 C332 -178.57(17) y
O16B SI1B C334 C335 162(2) y
C340 SI1B C334 C335 41.2(16) y
C328 SI1B C334 C335 -81.8(3) y
O16B SI1B C334 C339 -16(2) y
C340 SI1B C334 C339 -137.5(16) y
C328 SI1B C334 C339 99.5(2) y
C339 C334 C335 C336 0 y
SI1B C334 C335 C336 -178.68(6) y
C334 C335 C336 C337 0 y
C335 C336 C337 C338 0 y
C336 C337 C338 C339 0.00(5) y
C337 C338 C339 C334 0 y
C335 C334 C339 C338 0.00(5) y
SI1B C334 C339 C338 178.72(6) y
O16B SI1B C340 C341 -75(4) y
C334 SI1B C340 C341 45(4) y
C328 SI1B C340 C341 167(4) y
O16B SI1B C340 C343 45(5) y
C334 SI1B C340 C343 165(4) y
C328 SI1B C340 C343 -73(4) y
O16B SI1B C340 C342 164(5) y
C334 SI1B C340 C342 -75(4) y
C328 SI1B C340 C342 47(4) y
C23 C24 C29B O26B 44(14) y
O22 C24 C29B O26B -74(11) y
C29A C24 C29B O26B 137(10) y
C25 C24 C29B O26B 173(9) y
C24 C29B O26B SI2B 160(6) y
C29B O26B SI2B C428 83(11) y
C29B O26B SI2B C434 -39(12) y
C29B O26B SI2B C440 -159(11) y
O26B SI2B C428 C429 -10(2) y
C434 SI2B C428 C429 108.1(2) y
C440 SI2B C428 C429 -126.5(18) y
O26B SI2B C428 C433 179(2) y
C434 SI2B C428 C433 -63.7(3) y
C440 SI2B C428 C433 61.7(18) y
C433 C428 C429 C430 0 y
SI2B C428 C429 C430 -171.55(8) y
C428 C429 C430 C431 0 y
C429 C430 C431 C432 0 y
C430 C431 C432 C433 0 y
C431 C432 C433 C428 0 y
C429 C428 C433 C432 0 y
SI2B C428 C433 C432 172.09(10) y
O26B SI2B C434 C435 128(2) y
C428 SI2B C434 C435 10.8(4) y
C440 SI2B C434 C435 -114(18) y
O26B SI2B C434 C439 -51(2) y
C428 SI2B C434 C439 -168.28(18) y
C440 SI2B C434 C439 66.9(18) y
C439 C434 C435 C436 0 y
SI2B C434 C435 C436 -179.0(2) y
C434 C435 C436 C437 0 y
C435 C436 C437 C438 1.57 y
C436 C437 C438 C439 -1.58 y
C437 C438 C439 C434 0 y
C435 C434 C439 C438 0 y
SI2B C434 C439 C438 179.13(19) y
O26B SI2B C440 C441 70(5) y
C428 SI2B C440 C441 -174(5) y
C434 SI2B C440 C441 -47(5) y
O26B SI2B C440 C442 -169(5) y
C428 SI2B C440 C442 -54(5) y
C434 SI2B C440 C442 73(5) y
O26B SI2B C440 C443 -50(5) y
C428 SI2B C440 C443 66(5) y
C434 SI2B C440 C443 -167(5) y
N15B C13 N15A C111 -55(31) y
C14 C13 N15A C111 -141(11) y
C12 C13 N15A C111 107(12) y
C13 N15A C111 C112 163(9) y
C13 N15A C111 C116 -15(16) y
C116 C111 C112 C113 0 y
N15A C111 C112 C113 -178(11) y
C111 C112 C113 C114 0 y
C111 C112 C113 C125 171(10) y
C112 C113 C114 C115 0 y
C125 C113 C114 C115 -171(10) y
C113 C114 C115 C116 0 y
C114 C115 C116 C111 0 y
C112 C111 C116 C115 0.00(6) y
N15A C111 C116 C115 178(11) y
C112 C113 C125 C127 6(11) y
C114 C113 C125 C127 177(7) y
C112 C113 C125 C126 179(7) y
C114 C113 C125 C126 -10(11) y
C14 C13 N15B C311 -160(17) y
C12 C13 N15B C311 80(22) y
C13 N15B C311 C312 -163(15) y
C13 N15B C311 C316 17(27) y
C316 C311 C312 C313 -1.81 y
N15B C311 C312 C313 178(18) y
C311 C312 C313 C314 1.82 y
C311 C312 C313 C325 176(15) y
C312 C313 C314 C315 0.00(6) y
C325 C313 C314 C315 -176(16) y
C313 C314 C315 C316 -1.82 y
C314 C315 C316 C311 1.82 y
C312 C311 C316 C315 0.00(8) y
N15B C311 C316 C315 180(19) y
C314 C313 C325 C327 175(10) y
C312 C313 C325 C327 3(16) y
C314 C313 C325 C326 -7(16) y
C312 C313 C325 C326 177(9) y
C24 C23 N25A C211 -139(14) y
C22 C23 N25A C211 106(15) y
C23 N25A C211 C212 164(11) y
C23 N25A C211 C216 -14(20) y
C216 C211 C212 C213 -1.97(6) y
N25A C211 C212 C213 -180(13) y
C211 C212 C213 C214 0 y
C211 C212 C213 C225 169(11) y
C212 C213 C214 C215 1.32(6) y
C225 C213 C214 C215 -169(11) y
C213 C214 C215 C216 -1.24(5) y
C214 C215 C216 C211 0.00(5) y
C212 C211 C216 C215 2.04(8) y
N25A C211 C216 C215 180(13) y
C212 C213 C225 C227 7(12) y
C214 C213 C225 C227 177(7) y
C212 C213 C225 C226 180(7) y
C214 C213 C225 C226 -11(11) y
C24 C23 N25B C411 -154(16) y
C22 C23 N25B C411 85(20) y
C23 N25B C411 C412 -173(14) y
C23 N25B C411 C416 6(24) y
C416 C411 C412 C413 1.56(6) y
N25B C411 C412 C413 177(16) y
C411 C412 C413 C414 -1.53 y
C411 C412 C413 C425 178(13) y
C412 C413 C414 C415 1.77(5) y
C425 C413 C414 C415 -178(13) y
C413 C414 C415 C416 -2(5) y
C414 C415 C416 C411 2(5) y
C412 C411 C416 C415 -1.84(7) y
N25B C411 C416 C415 -177(17) y
C412 C413 C425 C427 0(14) y
C414 C413 C425 C427 178(9) y
C412 C413 C425 C426 179(8) y
C414 C413 C425 C426 -3(14) y
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.014 0.000 801 274 '6(C4 H8 O)'
2 1.000 -0.045 0.500 790 268 '6(C4 H8 O)'
