#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:55:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178924 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/53/4115308.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_4115308
loop_
_publ_author_name
'Robert B. Grossman'
'Kazuyuki Hattori'
'Sean Parkin'
'Brian O. Patrick'
'Melissa A. Varner'
_publ_section_title
;
 The Bicyclic N,N'-Diacylaminal: A New Motif for Molecular Self-Assembly
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13686
_journal_page_last               13687
_journal_paper_doi               10.1021/ja026949y
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C55 H74 N6 O18'
_chemical_formula_weight         1107.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.900(10)
_cell_angle_beta                 106.240(10)
_cell_angle_gamma                97.000(10)
_cell_formula_units_Z            2
_cell_length_a                   12.3420(10)
_cell_length_b                   15.8980(10)
_cell_length_c                   15.5260(10)
_cell_measurement_reflns_used    29613
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2780.2(4)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material
;
SHELX97-2 (Sheldrick, 1997) and local procedures
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'ω scans at fixed χ = 55°'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_sigmaI/netI    0.1339
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18740
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9926
_exptl_absorpt_correction_T_min  0.9661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       plate
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         .284
_refine_diff_density_min         -.219
_refine_diff_density_rms         .051
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         9791
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0276P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                5778
_reflns_number_total             9791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja026949y-3_s2_1.cif
_cod_data_source_block           (2a)6.(C7H8)2
_cod_original_cell_volume        2780.2(3)
_cod_database_code               4115308
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1A C 0.7133(2) 0.26325(15) 0.17439(16) 0.0152(6) Uani 1 1 d . . .
C2A C 0.7926(2) 0.30115(15) 0.27558(15) 0.0171(6) Uani 1 1 d . . .
H2A1 H 0.8089 0.3667 0.2946 0.021 Uiso 1 1 calc R . .
H2A2 H 0.8664 0.2805 0.2842 0.021 Uiso 1 1 calc R . .
C3A C 0.7232(2) 0.26489(14) 0.33132(16) 0.0186(6) Uani 1 1 d . . .
H3A1 H 0.6658 0.3012 0.3417 0.022 Uiso 1 1 calc R . .
H3A2 H 0.7748 0.2646 0.3928 0.022 Uiso 1 1 calc R . .
C4A C 0.6625(2) 0.16921(15) 0.26998(16) 0.0149(6) Uani 1 1 d . . .
O5A O 0.52847(13) 0.13107(10) 0.34668(11) 0.0216(4) Uani 1 1 d . . .
C5A C 0.5428(2) 0.15226(15) 0.27835(18) 0.0174(6) Uani 1 1 d . . .
N6A N 0.45603(17) 0.16593(11) 0.21136(13) 0.0174(5) Uani 1 1 d . . .
H6A H 0.3890 0.1659 0.2209 0.021 Uiso 1 1 calc R . .
C7A C 0.4648(2) 0.18091(15) 0.12365(17) 0.0172(6) Uani 1 1 d . . .
N8A N 0.50787(17) 0.27462(12) 0.13574(12) 0.0176(5) Uani 1 1 d . . .
H8A H 0.4556 0.3077 0.1287 0.021 Uiso 1 1 calc R . .
O9A O 0.64289(13) 0.39546(10) 0.16160(11) 0.0199(4) Uani 1 1 d . . .
C9A C 0.6174(2) 0.31608(17) 0.15623(16) 0.0170(6) Uani 1 1 d . . .
C10A C 0.6673(2) 0.16604(14) 0.16915(15) 0.0154(6) Uani 1 1 d . . .
H10A H 0.7231 0.1288 0.1544 0.019 Uiso 1 1 calc R . .
C11A C 0.5505(2) 0.12904(15) 0.09455(16) 0.0177(6) Uani 1 1 d . . .
H11E H 0.5259 0.0656 0.0882 0.021 Uiso 1 1 calc R . .
H11F H 0.5549 0.1347 0.0334 0.021 Uiso 1 1 calc R . .
O12A O 0.71583(14) 0.24962(10) 0.01728(12) 0.0233(4) Uani 1 1 d . . .
C12A C 0.7698(2) 0.26285(15) 0.09898(19) 0.0177(6) Uani 1 1 d . . .
O13A O 0.88426(14) 0.27374(10) 0.13213(11) 0.0215(4) Uani 1 1 d . . .
C13A C 0.9435(2) 0.26325(17) 0.06184(17) 0.0260(7) Uani 1 1 d . . .
H13E H 0.9355 0.3109 0.0310 0.031 Uiso 1 1 calc R . .
H13F H 0.9101 0.2056 0.0134 0.031 Uiso 1 1 calc R . .
C14A C 1.0688(2) 0.26798(16) 0.11246(17) 0.0271(7) Uani 1 1 d . . .
H14G H 1.0986 0.3225 0.1646 0.041 Uiso 1 1 calc R . .
H14H H 1.1130 0.2678 0.0689 0.041 Uiso 1 1 calc R . .
H14I H 1.0763 0.2167 0.1367 0.041 Uiso 1 1 calc R . .
O15A O 0.81351(14) 0.11782(10) 0.37028(11) 0.0220(4) Uani 1 1 d . . .
C15A C 0.7261(2) 0.10110(16) 0.30449(18) 0.0171(6) Uani 1 1 d . . .
O16A O 0.67385(13) 0.01831(10) 0.25113(10) 0.0194(4) Uani 1 1 d . . .
C16A C 0.7316(2) -0.04932(15) 0.28125(17) 0.0245(7) Uani 1 1 d . . .
H16E H 0.7452 -0.0405 0.3490 0.029 Uiso 1 1 calc R . .
H16F H 0.8071 -0.0454 0.2702 0.029 Uiso 1 1 calc R . .
C17A C 0.6564(2) -0.13801(15) 0.22639(17) 0.0314(7) Uani 1 1 d . . .
H17G H 0.5823 -0.1415 0.2381 0.047 Uiso 1 1 calc R . .
H17H H 0.6941 -0.1844 0.2456 0.047 Uiso 1 1 calc R . .
H17I H 0.6437 -0.1463 0.1594 0.047 Uiso 1 1 calc R . .
C18A C 0.34475(19) 0.15365(15) 0.05273(16) 0.0234(7) Uani 1 1 d . . .
H18A H 0.2936 0.1884 0.0768 0.035 Uiso 1 1 calc R . .
H18B H 0.3153 0.0906 0.0417 0.035 Uiso 1 1 calc R . .
H18C H 0.3477 0.1643 -0.0062 0.035 Uiso 1 1 calc R . .
C1B C 0.2687(2) 0.51363(15) 0.11625(16) 0.0157(6) Uani 1 1 d . . .
C2B C 0.2460(2) 0.52444(15) 0.21139(16) 0.0201(6) Uani 1 1 d . . .
H2B1 H 0.1760 0.4821 0.2042 0.024 Uiso 1 1 calc R . .
H2B2 H 0.3124 0.5147 0.2585 0.024 Uiso 1 1 calc R . .
C3B C 0.2298(2) 0.61919(14) 0.24009(16) 0.0185(6) Uani 1 1 d . . .
H3B1 H 0.2479 0.6414 0.3088 0.022 Uiso 1 1 calc R . .
H3B2 H 0.1497 0.6238 0.2092 0.022 Uiso 1 1 calc R . .
C4B C 0.3154(2) 0.67082(15) 0.20672(16) 0.0160(6) Uani 1 1 d . . .
O5B O 0.45709(13) 0.72611(10) 0.35853(11) 0.0222(4) Uani 1 1 d . . .
C5B C 0.4365(2) 0.68518(15) 0.27542(18) 0.0163(6) Uani 1 1 d . . .
N6B N 0.51708(16) 0.65013(12) 0.24410(13) 0.0162(5) Uani 1 1 d . . .
H6B H 0.5855 0.6587 0.2858 0.019 Uiso 1 1 calc R . .
C7B C 0.5032(2) 0.59909(15) 0.14791(16) 0.0155(6) Uani 1 1 d . . .
N8B N 0.47049(16) 0.50362(12) 0.13651(12) 0.0167(5) Uani 1 1 d . . .
H8B H 0.5258 0.4733 0.1433 0.020 Uiso 1 1 calc R . .
O9B O 0.33820(13) 0.37939(10) 0.10479(11) 0.0249(5) Uani 1 1 d . . .
C9B C 0.3628(2) 0.45993(17) 0.11664(16) 0.0179(6) Uani 1 1 d . . .
C10B C 0.3000(2) 0.61024(14) 0.10905(16) 0.0172(6) Uani 1 1 d . . .
H10B H 0.2338 0.6218 0.0621 0.021 Uiso 1 1 calc R . .
C11B C 0.40750(19) 0.62513(15) 0.08132(16) 0.0171(6) Uani 1 1 d . . .
H11A H 0.3932 0.5888 0.0162 0.020 Uiso 1 1 calc R . .
H11B H 0.4293 0.6882 0.0847 0.020 Uiso 1 1 calc R . .
O12B O 0.06922(16) 0.43861(11) 0.03836(11) 0.0305(5) Uani 1 1 d . . .
C12B C 0.1630(2) 0.46324(16) 0.03434(19) 0.0209(7) Uani 1 1 d . . .
O13B O 0.18961(14) 0.45320(11) -0.04515(12) 0.0303(5) Uani 1 1 d . . .
C13B C 0.0989(2) 0.40961(17) -0.13371(17) 0.0298(7) Uani 1 1 d . . .
H13A H 0.0263 0.3901 -0.1220 0.036 Uiso 1 1 calc R . .
H13B H 0.1207 0.3568 -0.1679 0.036 Uiso 1 1 calc R . .
C14B C 0.0817(2) 0.47354(17) -0.19125(18) 0.0388(8) Uani 1 1 d . . .
H14A H 0.0485 0.5210 -0.1618 0.058 Uiso 1 1 calc R . .
H14B H 0.0292 0.4424 -0.2545 0.058 Uiso 1 1 calc R . .
H14C H 0.1560 0.4990 -0.1950 0.058 Uiso 1 1 calc R . .
O15B O 0.18303(15) 0.76843(10) 0.17624(11) 0.0259(5) Uani 1 1 d . . .
C15B C 0.2814(2) 0.75959(17) 0.20112(17) 0.0206(7) Uani 1 1 d . . .
O16B O 0.37264(14) 0.82565(11) 0.22825(12) 0.0306(5) Uani 1 1 d . . .
C16B C 0.3487(2) 0.91553(16) 0.23682(18) 0.0349(8) Uani 1 1 d . . .
H16A H 0.4150 0.9593 0.2847 0.042 Uiso 1 1 calc R . .
H16B H 0.2801 0.9199 0.2575 0.042 Uiso 1 1 calc R . .
C17B C 0.3279(2) 0.93592(17) 0.14573(18) 0.0434(8) Uani 1 1 d . . .
H17A H 0.3973 0.9345 0.1269 0.065 Uiso 1 1 calc R . .
H17B H 0.3095 0.9949 0.1522 0.065 Uiso 1 1 calc R . .
H17C H 0.2633 0.8918 0.0980 0.065 Uiso 1 1 calc R . .
C18B C 0.6181(2) 0.61442(15) 0.13120(17) 0.0219(7) Uani 1 1 d . . .
H18A H 0.6763 0.5978 0.1780 0.033 Uiso 1 1 calc R . .
H18B H 0.6413 0.6771 0.1363 0.033 Uiso 1 1 calc R . .
H18C H 0.6111 0.5783 0.0684 0.033 Uiso 1 1 calc R . .
C1C C 0.8922(2) 0.86081(15) 0.66828(16) 0.0160(6) Uani 1 1 d . . .
C2C C 0.8960(2) 0.76091(14) 0.64062(16) 0.0197(6) Uani 1 1 d . . .
H2C1 H 0.9476 0.7458 0.6936 0.024 Uiso 1 1 calc R . .
H2C2 H 0.8180 0.7243 0.6228 0.024 Uiso 1 1 calc R . .
C3C C 0.9417(2) 0.74510(15) 0.55770(16) 0.0180(6) Uani 1 1 d . . .
H3C1 H 0.9125 0.6834 0.5171 0.022 Uiso 1 1 calc R . .
H3C2 H 1.0270 0.7573 0.5792 0.022 Uiso 1 1 calc R . .
C4C C 0.8955(2) 0.81071(14) 0.50534(16) 0.0148(6) Uani 1 1 d . . .
O5C O 0.74803(13) 0.70373(10) 0.37747(11) 0.0232(4) Uani 1 1 d . . .
C5C C 0.7702(2) 0.77180(17) 0.44313(18) 0.0177(6) Uani 1 1 d . . .
N6C N 0.68703(17) 0.81291(12) 0.46259(13) 0.0195(5) Uani 1 1 d . . .
H6C H 0.6157 0.7864 0.4286 0.023 Uiso 1 1 calc R . .
C7C C 0.7011(2) 0.89599(15) 0.53320(16) 0.0163(6) Uani 1 1 d . . .
N8C N 0.69128(17) 0.87987(12) 0.62020(13) 0.0195(5) Uani 1 1 d . . .
H8C H 0.6236 0.8780 0.6288 0.023 Uiso 1 1 calc R . .
O9C O 0.76782(14) 0.85765(10) 0.76146(11) 0.0251(5) Uani 1 1 d . . .
C9C C 0.7784(2) 0.86784(15) 0.68754(19) 0.0196(6) Uani 1 1 d . . .
C10C C 0.9072(2) 0.89487(15) 0.58446(16) 0.0153(6) Uani 1 1 d . . .
H10C H 0.9865 0.9315 0.6038 0.018 Uiso 1 1 calc R . .
C11C C 0.82006(19) 0.95020(14) 0.55534(16) 0.0168(6) Uani 1 1 d . . .
H11C H 0.8334 1.0050 0.6066 0.020 Uiso 1 1 calc R . .
H11D H 0.8275 0.9669 0.4995 0.020 Uiso 1 1 calc R . .
O12C O 1.06922(15) 0.88836(11) 0.79811(12) 0.0288(5) Uani 1 1 d . . .
C12C C 0.9886(2) 0.91458(17) 0.75653(18) 0.0200(7) Uani 1 1 d . A .
O13C O 0.97451(15) 0.99825(11) 0.78018(11) 0.0324(5) Uani 1 1 d D . .
C13C C 1.0668(9) 1.0583(7) 0.8611(6) 0.028(2) Uani 0.641(4) 1 d PDU A 1
H13C H 1.1416 1.0412 0.8623 0.033 Uiso 0.641(4) 1 calc PR A 1
H13D H 1.0522 1.0547 0.9197 0.033 Uiso 0.641(4) 1 calc PR A 1
C14C C 1.0708(3) 1.1520(3) 0.8536(3) 0.0313(14) Uani 0.641(4) 1 d PDU A 1
H14D H 1.0892 1.1558 0.7970 0.047 Uiso 0.641(4) 1 calc PR A 1
H14E H 1.1301 1.1931 0.9088 0.047 Uiso 0.641(4) 1 calc PR A 1
H14F H 0.9956 1.1677 0.8502 0.047 Uiso 0.641(4) 1 calc PR A 1
C13D C 1.0453(18) 1.0566(17) 0.8737(10) 0.064(8) Uani 0.359(4) 1 d PDU A 2
H13G H 1.0353 1.1181 0.8776 0.076 Uiso 0.359(4) 1 calc PR A 2
H13H H 1.1276 1.0555 0.8820 0.076 Uiso 0.359(4) 1 calc PR A 2
C14D C 1.0140(7) 1.0297(5) 0.9526(5) 0.044(3) Uani 0.359(4) 1 d PDU . 2
H14L H 1.0323 0.9716 0.9538 0.052 Uiso 0.359(4) 1 calc PR A 2
H14J H 0.9314 1.0265 0.9424 0.052 Uiso 0.359(4) 1 calc PR A 2
H14K H 1.0581 1.0735 1.0126 0.052 Uiso 0.359(4) 1 calc PR A 2
C15C C 0.9595(2) 0.83097(17) 0.43892(17) 0.0186(6) Uani 1 1 d . . .
O15C O 0.94982(15) 0.89199(11) 0.40598(12) 0.0335(5) Uani 1 1 d . . .
O16C O 1.02669(14) 0.77343(10) 0.42266(11) 0.0247(5) Uani 1 1 d . . .
C16C C 1.0977(2) 0.78813(16) 0.36504(17) 0.0261(7) Uani 1 1 d . . .
H16C H 1.0774 0.8367 0.3380 0.031 Uiso 1 1 calc R . .
H16D H 1.0842 0.7339 0.3129 0.031 Uiso 1 1 calc R . .
C17C C 1.2232(2) 0.81193(16) 0.42522(17) 0.0288(7) Uani 1 1 d . . .
H17D H 1.2369 0.8674 0.4746 0.043 Uiso 1 1 calc R . .
H17E H 1.2719 0.8192 0.3863 0.043 Uiso 1 1 calc R . .
H17F H 1.2419 0.7646 0.4537 0.043 Uiso 1 1 calc R . .
C18C C 0.6037(2) 0.94141(15) 0.49718(16) 0.0214(7) Uani 1 1 d . . .
H18D H 0.5296 0.9023 0.4839 0.032 Uiso 1 1 calc R . .
H18E H 0.6085 0.9546 0.4397 0.032 Uiso 1 1 calc R . .
H18F H 0.6102 0.9966 0.5447 0.032 Uiso 1 1 calc R . .
C1S C 0.5434(2) 0.40915(16) 0.4309(2) 0.0288(7) Uani 1 1 d . . .
C2S C 0.5769(3) 0.45830(17) 0.37607(19) 0.0338(8) Uani 1 1 d . . .
H2S H 0.5208 0.4632 0.3223 0.041 Uiso 1 1 calc R . .
C3S C 0.6899(3) 0.49982(17) 0.3986(2) 0.0375(8) Uani 1 1 d . . .
H3S H 0.7111 0.5331 0.3605 0.045 Uiso 1 1 calc R . .
C4S C 0.7725(3) 0.49338(17) 0.4761(2) 0.0364(8) Uani 1 1 d . . .
H4S H 0.8505 0.5216 0.4912 0.044 Uiso 1 1 calc R . .
C5S C 0.7405(3) 0.44533(17) 0.53165(19) 0.0339(8) Uani 1 1 d . . .
H5S H 0.7968 0.4411 0.5856 0.041 Uiso 1 1 calc R . .
C6S C 0.6268(3) 0.40337(16) 0.50903(18) 0.0301(7) Uani 1 1 d . . .
H6S H 0.6059 0.3703 0.5475 0.036 Uiso 1 1 calc R . .
C7S C 0.4208(2) 0.36324(17) 0.40611(19) 0.0412(8) Uani 1 1 d . . .
H7S1 H 0.4187 0.3099 0.4273 0.062 Uiso 1 1 calc R . .
H7S2 H 0.3842 0.3467 0.3380 0.062 Uiso 1 1 calc R . .
H7S3 H 0.3793 0.4031 0.4368 0.062 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
C12A C1A C2A 116.2(2) . .
C12A C1A C9A 106.68(19) . .
C2A C1A C9A 109.65(19) . .
C12A C1A C10A 108.90(18) . .
C2A C1A C10A 102.71(18) . .
C9A C1A C10A 112.8(2) . .
C1A C2A C3A 103.26(18) . .
C1A C2A H2A1 111.1 . .
C3A C2A H2A1 111.1 . .
C1A C2A H2A2 111.1 . .
C3A C2A H2A2 111.1 . .
H2A1 C2A H2A2 109.1 . .
C2A C3A C4A 105.12(18) . .
C2A C3A H3A1 110.7 . .
C4A C3A H3A1 110.7 . .
C2A C3A H3A2 110.7 . .
C4A C3A H3A2 110.7 . .
H3A1 C3A H3A2 108.8 . .
C5A C4A C15A 107.79(19) . .
C5A C4A C3A 107.66(19) . .
C15A C4A C3A 111.4(2) . .
C5A C4A C10A 115.7(2) . .
C15A C4A C10A 109.27(19) . .
C3A C4A C10A 105.06(17) . .
O5A C5A N6A 122.7(2) . .
O5A C5A C4A 120.3(2) . .
N6A C5A C4A 117.0(2) . .
C5A N6A C7A 125.0(2) . .
C5A N6A H6A 117.5 . .
C7A N6A H6A 117.5 . .
N8A C7A N6A 111.66(18) . .
N8A C7A C18A 108.02(18) . .
N6A C7A C18A 107.67(19) . .
N8A C7A C11A 107.73(19) . .
N6A C7A C11A 107.93(19) . .
C18A C7A C11A 113.9(2) . .
C9A N8A C7A 127.9(2) . .
C9A N8A H8A 116.1 . .
C7A N8A H8A 116.1 . .
O9A C9A N8A 122.0(2) . .
O9A C9A C1A 119.4(2) . .
N8A C9A C1A 118.6(2) . .
C11A C10A C1A 111.19(18) . .
C11A C10A C4A 112.39(19) . .
C1A C10A C4A 105.43(17) . .
C11A C10A H10A 109.2 . .
C1A C10A H10A 109.2 . .
C4A C10A H10A 109.2 . .
C10A C11A C7A 108.18(19) . .
C10A C11A H11E 110.1 . .
C7A C11A H11E 110.1 . .
C10A C11A H11F 110.1 . .
C7A C11A H11F 110.1 . .
H11E C11A H11F 108.4 . .
O12A C12A O13A 124.0(2) . .
O12A C12A C1A 123.3(2) . .
O13A C12A C1A 112.6(2) . .
C12A O13A C13A 115.71(19) . .
O13A C13A C14A 107.05(19) . .
O13A C13A H13E 110.3 . .
C14A C13A H13E 110.3 . .
O13A C13A H13F 110.3 . .
C14A C13A H13F 110.3 . .
H13E C13A H13F 108.6 . .
C13A C14A H14G 109.5 . .
C13A C14A H14H 109.5 . .
H14G C14A H14H 109.5 . .
C13A C14A H14I 109.5 . .
H14G C14A H14I 109.5 . .
H14H C14A H14I 109.5 . .
O15A C15A O16A 123.1(2) . .
O15A C15A C4A 125.4(2) . .
O16A C15A C4A 111.4(2) . .
C15A O16A C16A 113.50(18) . .
O16A C16A C17A 108.35(19) . .
O16A C16A H16E 110.0 . .
C17A C16A H16E 110.0 . .
O16A C16A H16F 110.0 . .
C17A C16A H16F 110.0 . .
H16E C16A H16F 108.4 . .
C16A C17A H17G 109.5 . .
C16A C17A H17H 109.5 . .
H17G C17A H17H 109.5 . .
C16A C17A H17I 109.5 . .
H17G C17A H17I 109.5 . .
H17H C17A H17I 109.5 . .
C7A C18A H18A 109.5 . .
C7A C18A H18B 109.5 . .
H18A C18A H18B 109.5 . .
C7A C18A H18C 109.5 . .
H18A C18A H18C 109.5 . .
H18B C18A H18C 109.5 . .
C12B C1B C9B 107.8(2) . .
C12B C1B C2B 111.9(2) . .
C9B C1B C2B 107.03(19) . .
C12B C1B C10B 108.74(19) . .
C9B C1B C10B 115.4(2) . .
C2B C1B C10B 105.98(18) . .
C3B C2B C1B 104.57(18) . .
C3B C2B H2B1 110.8 . .
C1B C2B H2B1 110.8 . .
C3B C2B H2B2 110.8 . .
C1B C2B H2B2 110.8 . .
H2B1 C2B H2B2 108.9 . .
C2B C3B C4B 103.87(18) . .
C2B C3B H3B1 111.0 . .
C4B C3B H3B1 111.0 . .
C2B C3B H3B2 111.0 . .
C4B C3B H3B2 111.0 . .
H3B1 C3B H3B2 109.0 . .
C5B C4B C10B 113.1(2) . .
C5B C4B C3B 108.77(19) . .
C10B C4B C3B 103.17(18) . .
C5B C4B C15B 110.93(19) . .
C10B C4B C15B 111.20(19) . .
C3B C4B C15B 109.31(19) . .
O5B C5B N6B 121.7(2) . .
O5B C5B C4B 119.4(2) . .
N6B C5B C4B 118.8(2) . .
C5B N6B C7B 127.1(2) . .
C5B N6B H6B 116.5 . .
C7B N6B H6B 116.5 . .
N6B C7B N8B 109.86(18) . .
N6B C7B C11B 108.59(19) . .
N8B C7B C11B 108.35(19) . .
N6B C7B C18B 108.59(19) . .
N8B C7B C18B 107.33(19) . .
C11B C7B C18B 114.08(19) . .
C9B N8B C7B 124.7(2) . .
C9B N8B H8B 117.7 . .
C7B N8B H8B 117.7 . .
O9B C9B N8B 122.9(2) . .
O9B C9B C1B 119.0(2) . .
N8B C9B C1B 117.9(2) . .
C11B C10B C4B 111.72(19) . .
C11B C10B C1B 112.6(2) . .
C4B C10B C1B 104.63(18) . .
C11B C10B H10B 109.3 . .
C4B C10B H10B 109.3 . .
C1B C10B H10B 109.3 . .
C7B C11B C10B 108.21(19) . .
C7B C11B H11A 110.1 . .
C10B C11B H11A 110.1 . .
C7B C11B H11B 110.1 . .
C10B C11B H11B 110.1 . .
H11A C11B H11B 108.4 . .
O12B C12B O13B 124.9(2) . .
O12B C12B C1B 126.2(2) . .
O13B C12B C1B 108.9(2) . .
C12B O13B C13B 118.35(19) . .
O13B C13B C14B 108.9(2) . .
O13B C13B H13A 109.9 . .
C14B C13B H13A 109.9 . .
O13B C13B H13B 109.9 . .
C14B C13B H13B 109.9 . .
H13A C13B H13B 108.3 . .
C13B C14B H14A 109.5 . .
C13B C14B H14B 109.5 . .
H14A C14B H14B 109.5 . .
C13B C14B H14C 109.5 . .
H14A C14B H14C 109.5 . .
H14B C14B H14C 109.5 . .
O15B C15B O16B 124.0(2) . .
O15B C15B C4B 123.3(2) . .
O16B C15B C4B 112.7(2) . .
C15B O16B C16B 116.6(2) . .
O16B C16B C17B 110.7(2) . .
O16B C16B H16A 109.5 . .
C17B C16B H16A 109.5 . .
O16B C16B H16B 109.5 . .
C17B C16B H16B 109.5 . .
H16A C16B H16B 108.1 . .
C16B C17B H17A 109.5 . .
C16B C17B H17B 109.5 . .
H17A C17B H17B 109.5 . .
C16B C17B H17C 109.5 . .
H17A C17B H17C 109.5 . .
H17B C17B H17C 109.5 . .
C7B C18B H18A 109.5 . .
C7B C18B H18B 109.5 . .
H18A C18B H18B 109.5 . .
C7B C18B H18C 109.5 . .
H18A C18B H18C 109.5 . .
H18B C18B H18C 109.5 . .
C12C C1C C9C 107.4(2) . .
C12C C1C C2C 113.3(2) . .
C9C C1C C2C 106.95(18) . .
C12C C1C C10C 108.28(19) . .
C9C C1C C10C 115.4(2) . .
C2C C1C C10C 105.73(18) . .
C3C C2C C1C 106.10(18) . .
C3C C2C H2C1 110.5 . .
C1C C2C H2C1 110.5 . .
C3C C2C H2C2 110.5 . .
C1C C2C H2C2 110.5 . .
H2C1 C2C H2C2 108.7 . .
C2C C3C C4C 104.07(19) . .
C2C C3C H3C1 110.9 . .
C4C C3C H3C1 110.9 . .
C2C C3C H3C2 110.9 . .
C4C C3C H3C2 110.9 . .
H3C1 C3C H3C2 109.0 . .
C15C C4C C5C 105.21(19) . .
C15C C4C C3C 114.6(2) . .
C5C C4C C3C 109.59(19) . .
C15C C4C C10C 111.06(18) . .
C5C C4C C10C 112.6(2) . .
C3C C4C C10C 103.92(18) . .
O5C C5C N6C 121.9(2) . .
O5C C5C C4C 119.6(2) . .
N6C C5C C4C 118.5(2) . .
C5C N6C C7C 127.7(2) . .
C5C N6C H6C 116.1 . .
C7C N6C H6C 116.1 . .
N6C C7C N8C 110.74(18) . .
N6C C7C C11C 108.93(19) . .
N8C C7C C11C 107.79(19) . .
N6C C7C C18C 108.25(19) . .
N8C C7C C18C 107.07(19) . .
C11C C7C C18C 114.07(19) . .
C9C N8C C7C 124.5(2) . .
C9C N8C H8C 117.7 . .
C7C N8C H8C 117.7 . .
O9C C9C N8C 122.6(2) . .
O9C C9C C1C 119.3(2) . .
N8C C9C C1C 117.9(2) . .
C11C C10C C4C 112.66(19) . .
C11C C10C C1C 111.83(19) . .
C4C C10C C1C 105.28(18) . .
C11C C10C H10C 109.0 . .
C4C C10C H10C 109.0 . .
C1C C10C H10C 109.0 . .
C7C C11C C10C 108.12(19) . .
C7C C11C H11C 110.1 . .
C10C C11C H11C 110.1 . .
C7C C11C H11D 110.1 . .
C10C C11C H11D 110.1 . .
H11C C11C H11D 108.4 . .
O12C C12C O13C 123.9(2) . .
O12C C12C C1C 126.1(2) . .
O13C C12C C1C 109.9(2) . .
C12C O13C C13C 115.0(5) . .
C12C O13C C13D 118.1(11) . .
C13C O13C C13D 14.6(13) . .
O13C C13C C14C 108.8(6) . .
O13C C13C H13C 109.9 . .
C14C C13C H13C 109.9 . .
O13C C13C H13D 109.9 . .
C14C C13C H13D 109.9 . .
H13C C13C H13D 108.3 . .
O13C C13D C14D 112.7(14) . .
O13C C13D H13G 109.0 . .
C14D C13D H13G 109.0 . .
O13C C13D H13H 109.0 . .
C14D C13D H13H 109.0 . .
H13G C13D H13H 107.8 . .
C13D C14D C14D 167.4(12) . 2_777
C13D C14D H14L 109.5 . .
C14D C14D H14L 58.0 2_777 .
C13D C14D H14J 109.5 . .
C14D C14D H14J 77.3 2_777 .
H14L C14D H14J 109.5 . .
C13D C14D H14K 109.5 . .
C14D C14D H14K 76.9 2_777 .
H14L C14D H14K 109.5 . .
H14J C14D H14K 109.5 . .
O15C C15C O16C 124.6(2) . .
O15C C15C C4C 123.4(2) . .
O16C C15C C4C 112.0(2) . .
C15C O16C C16C 117.66(19) . .
O16C C16C C17C 108.89(19) . .
O16C C16C H16C 109.9 . .
C17C C16C H16C 109.9 . .
O16C C16C H16D 109.9 . .
C17C C16C H16D 109.9 . .
H16C C16C H16D 108.3 . .
C16C C17C H17D 109.5 . .
C16C C17C H17E 109.5 . .
H17D C17C H17E 109.5 . .
C16C C17C H17F 109.5 . .
H17D C17C H17F 109.5 . .
H17E C17C H17F 109.5 . .
C7C C18C H18D 109.5 . .
C7C C18C H18E 109.5 . .
H18D C18C H18E 109.5 . .
C7C C18C H18F 109.5 . .
H18D C18C H18F 109.5 . .
H18E C18C H18F 109.5 . .
C6S C1S C2S 118.3(3) . .
C6S C1S C7S 120.6(3) . .
C2S C1S C7S 121.1(3) . .
C3S C2S C1S 121.0(3) . .
C3S C2S H2S 119.5 . .
C1S C2S H2S 119.5 . .
C4S C3S C2S 120.4(3) . .
C4S C3S H3S 119.8 . .
C2S C3S H3S 119.8 . .
C3S C4S C5S 119.3(3) . .
C3S C4S H4S 120.4 . .
C5S C4S H4S 120.4 . .
C4S C5S C6S 120.4(3) . .
C4S C5S H5S 119.8 . .
C6S C5S H5S 119.8 . .
C1S C6S C5S 120.6(3) . .
C1S C6S H6S 119.7 . .
C5S C6S H6S 119.7 . .
C1S C7S H7S1 109.5 . .
C1S C7S H7S2 109.5 . .
H7S1 C7S H7S2 109.5 . .
C1S C7S H7S3 109.5 . .
H7S1 C7S H7S3 109.5 . .
H7S2 C7S H7S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C12A 1.520(3) .
C1A C2A 1.527(3) .
C1A C9A 1.535(3) .
C1A C10A 1.555(3) .
C2A C3A 1.533(3) .
C2A H2A1 0.9900 .
C2A H2A2 0.9900 .
C3A C4A 1.552(3) .
C3A H3A1 0.9900 .
C3A H3A2 0.9900 .
C4A C5A 1.517(3) .
C4A C15A 1.525(3) .
C4A C10A 1.572(3) .
O5A C5A 1.238(3) .
C5A N6A 1.348(3) .
N6A C7A 1.468(3) .
N6A H6A 0.8800 .
C7A N8A 1.468(3) .
C7A C18A 1.515(3) .
C7A C11A 1.518(3) .
N8A C9A 1.343(3) .
N8A H8A 0.8800 .
O9A C9A 1.240(3) .
C10A C11A 1.515(3) .
C10A H10A 1.0000 .
C11A H11E 0.9900 .
C11A H11F 0.9900 .
O12A C12A 1.209(3) .
C12A O13A 1.335(3) .
O13A C13A 1.463(3) .
C13A C14A 1.510(3) .
C13A H13E 0.9900 .
C13A H13F 0.9900 .
C14A H14G 0.9800 .
C14A H14H 0.9800 .
C14A H14I 0.9800 .
O15A C15A 1.209(3) .
C15A O16A 1.344(3) .
O16A C16A 1.458(2) .
C16A C17A 1.496(3) .
C16A H16E 0.9900 .
C16A H16F 0.9900 .
C17A H17G 0.9800 .
C17A H17H 0.9800 .
C17A H17I 0.9800 .
C18A H18A 0.9800 .
C18A H18B 0.9800 .
C18A H18C 0.9800 .
C1B C12B 1.513(3) .
C1B C9B 1.523(3) .
C1B C2B 1.552(3) .
C1B C10B 1.576(3) .
C2B C3B 1.519(3) .
C2B H2B1 0.9900 .
C2B H2B2 0.9900 .
C3B C4B 1.535(3) .
C3B H3B1 0.9900 .
C3B H3B2 0.9900 .
C4B C5B 1.527(3) .
C4B C10B 1.535(3) .
C4B C15B 1.535(3) .
O5B C5B 1.235(3) .
C5B N6B 1.346(3) .
N6B C7B 1.469(3) .
N6B H6B 0.8800 .
C7B N8B 1.476(3) .
C7B C11B 1.509(3) .
C7B C18B 1.513(3) .
N8B C9B 1.337(3) .
N8B H8B 0.8800 .
O9B C9B 1.235(2) .
C10B C11B 1.515(3) .
C10B H10B 1.0000 .
C11B H11A 0.9900 .
C11B H11B 0.9900 .
O12B C12B 1.199(3) .
C12B O13B 1.342(3) .
O13B C13B 1.455(3) .
C13B C14B 1.503(3) .
C13B H13A 0.9900 .
C13B H13B 0.9900 .
C14B H14A 0.9800 .
C14B H14B 0.9800 .
C14B H14C 0.9800 .
O15B C15B 1.204(3) .
C15B O16B 1.335(3) .
O16B C16B 1.476(3) .
C16B C17B 1.486(3) .
C16B H16A 0.9900 .
C16B H16B 0.9900 .
C17B H17A 0.9800 .
C17B H17B 0.9800 .
C17B H17C 0.9800 .
C18B H18A 0.9800 .
C18B H18B 0.9800 .
C18B H18C 0.9800 .
C1C C12C 1.517(3) .
C1C C9C 1.527(3) .
C1C C2C 1.553(3) .
C1C C10C 1.571(3) .
C2C C3C 1.524(3) .
C2C H2C1 0.9900 .
C2C H2C2 0.9900 .
C3C C4C 1.539(3) .
C3C H3C1 0.9900 .
C3C H3C2 0.9900 .
C4C C15C 1.531(3) .
C4C C5C 1.534(3) .
C4C C10C 1.544(3) .
O5C C5C 1.236(3) .
C5C N6C 1.347(3) .
N6C C7C 1.455(3) .
N6C H6C 0.8800 .
C7C N8C 1.468(3) .
C7C C11C 1.511(3) .
C7C C18C 1.520(3) .
N8C C9C 1.343(3) .
N8C H8C 0.8800 .
O9C C9C 1.237(3) .
C10C C11C 1.511(3) .
C10C H10C 1.0000 .
C11C H11C 0.9900 .
C11C H11D 0.9900 .
O12C C12C 1.205(3) .
C12C O13C 1.339(3) .
O13C C13C 1.465(8) .
O13C C13D 1.476(13) .
C13C C14C 1.518(13) .
C13C H13C 0.9900 .
C13C H13D 0.9900 .
C14C H14D 0.9800 .
C14C H14E 0.9800 .
C14C H14F 0.9800 .
C13D C14D 1.52(2) .
C13D H13G 0.9900 .
C13D H13H 0.9900 .
C14D C14D 2.011(15) 2_777
C14D H14L 0.9800 .
C14D H14J 0.9800 .
C14D H14K 0.9800 .
C15C O15C 1.204(3) .
C15C O16C 1.334(3) .
O16C C16C 1.454(3) .
C16C C17C 1.514(3) .
C16C H16C 0.9900 .
C16C H16D 0.9900 .
C17C H17D 0.9800 .
C17C H17E 0.9800 .
C17C H17F 0.9800 .
C18C H18D 0.9800 .
C18C H18E 0.9800 .
C18C H18F 0.9800 .
C1S C6S 1.385(3) .
C1S C2S 1.395(3) .
C1S C7S 1.497(3) .
C2S C3S 1.377(3) .
C2S H2S 0.9500 .
C3S C4S 1.376(4) .
C3S H3S 0.9500 .
C4S C5S 1.385(3) .
C4S H4S 0.9500 .
C5S C6S 1.386(3) .
C5S H5S 0.9500 .
C6S H6S 0.9500 .
C7S H7S1 0.9800 .
C7S H7S2 0.9800 .
C7S H7S3 0.9800 .
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_4
C12A C1A C2A C3A -161.77(19) .
C9A C1A C2A C3A 77.2(2) .
C10A C1A C2A C3A -43.0(2) .
C1A C2A C3A C4A 38.2(2) .
C2A C3A C4A C5A -141.81(19) .
C2A C3A C4A C15A 100.2(2) .
C2A C3A C4A C10A -18.0(2) .
C15A C4A C5A O5A 38.9(3) .
C3A C4A C5A O5A -81.4(3) .
C10A C4A C5A O5A 161.5(2) .
C15A C4A C5A N6A -144.5(2) .
C3A C4A C5A N6A 95.2(2) .
C10A C4A C5A N6A -21.9(3) .
O5A C5A N6A C7A -172.5(2) .
C4A C5A N6A C7A 11.0(3) .
C5A N6A C7A N8A -86.0(3) .
C5A N6A C7A C18A 155.6(2) .
C5A N6A C7A C11A 32.3(3) .
N6A C7A N8A C9A 93.1(3) .
C18A C7A N8A C9A -148.7(2) .
C11A C7A N8A C9A -25.3(3) .
C7A N8A C9A O9A 177.5(2) .
C7A N8A C9A C1A -3.1(3) .
C12A C1A C9A O9A -63.0(3) .
C2A C1A C9A O9A 63.7(3) .
C10A C1A C9A O9A 177.5(2) .
C12A C1A C9A N8A 117.6(2) .
C2A C1A C9A N8A -115.7(2) .
C10A C1A C9A N8A -1.9(3) .
C12A C1A C10A C11A -82.6(2) .
C2A C1A C10A C11A 153.62(19) .
C9A C1A C10A C11A 35.6(3) .
C12A C1A C10A C4A 155.3(2) .
C2A C1A C10A C4A 31.6(2) .
C9A C1A C10A C4A -86.4(2) .
C5A C4A C10A C11A -11.1(3) .
C15A C4A C10A C11A 110.7(2) .
C3A C4A C10A C11A -129.6(2) .
C5A C4A C10A C1A 110.2(2) .
C15A C4A C10A C1A -128.0(2) .
C3A C4A C10A C1A -8.4(2) .
C1A C10A C11A C7A -64.9(2) .
C4A C10A C11A C7A 53.0(2) .
N8A C7A C11A C10A 57.5(2) .
N6A C7A C11A C10A -63.2(2) .
C18A C7A C11A C10A 177.26(18) .
C2A C1A C12A O12A -166.7(2) .
C9A C1A C12A O12A -44.1(3) .
C10A C1A C12A O12A 78.0(3) .
C2A C1A C12A O13A 16.8(3) .
C9A C1A C12A O13A 139.4(2) .
C10A C1A C12A O13A -98.5(2) .
O12A C12A O13A C13A -3.7(3) .
C1A C12A O13A C13A 172.79(18) .
C12A O13A C13A C14A -173.81(18) .
C5A C4A C15A O15A -118.8(3) .
C3A C4A C15A O15A -0.8(3) .
C10A C4A C15A O15A 114.8(3) .
C5A C4A C15A O16A 62.4(2) .
C3A C4A C15A O16A -179.72(18) .
C10A C4A C15A O16A -64.1(2) .
O15A C15A O16A C16A 1.0(3) .
C4A C15A O16A C16A 179.90(18) .
C15A O16A C16A C17A 171.46(19) .
C12B C1B C2B C3B -102.3(2) .
C9B C1B C2B C3B 139.78(19) .
C10B C1B C2B C3B 16.1(2) .
C1B C2B C3B C4B -36.3(2) .
C2B C3B C4B C5B -77.4(2) .
C2B C3B C4B C10B 43.0(2) .
C2B C3B C4B C15B 161.34(19) .
C10B C4B C5B O5B -173.6(2) .
C3B C4B C5B O5B -59.6(3) .
C15B C4B C5B O5B 60.7(3) .
C10B C4B C5B N6B 4.2(3) .
C3B C4B C5B N6B 118.2(2) .
C15B C4B C5B N6B -121.5(2) .
O5B C5B N6B C7B 179.0(2) .
C4B C5B N6B C7B 1.2(3) .
C5B N6B C7B N8B -92.8(3) .
C5B N6B C7B C11B 25.5(3) .
C5B N6B C7B C18B 150.1(2) .
N6B C7B N8B C9B 84.2(3) .
C11B C7B N8B C9B -34.3(3) .
C18B C7B N8B C9B -157.9(2) .
C7B N8B C9B O9B 177.7(2) .
C7B N8B C9B C1B -7.1(3) .
C12B C1B C9B O9B -45.0(3) .
C2B C1B C9B O9B 75.5(3) .
C10B C1B C9B O9B -166.8(2) .
C12B C1B C9B N8B 139.6(2) .
C2B C1B C9B N8B -99.9(2) .
C10B C1B C9B N8B 17.8(3) .
C5B C4B C10B C11B -36.8(3) .
C3B C4B C10B C11B -154.17(19) .
C15B C4B C10B C11B 88.8(2) .
C5B C4B C10B C1B 85.3(2) .
C3B C4B C10B C1B -32.1(2) .
C15B C4B C10B C1B -149.1(2) .
C12B C1B C10B C11B -108.0(2) .
C9B C1B C10B C11B 13.3(3) .
C2B C1B C10B C11B 131.6(2) .
C12B C1B C10B C4B 130.5(2) .
C9B C1B C10B C4B -108.2(2) .
C2B C1B C10B C4B 10.0(2) .
N6B C7B C11B C10B -56.2(2) .
N8B C7B C11B C10B 63.1(2) .
C18B C7B C11B C10B -177.40(18) .
C4B C10B C11B C7B 64.2(2) .
C1B C10B C11B C7B -53.2(2) .
C9B C1B C12B O12B 122.3(3) .
C2B C1B C12B O12B 4.8(3) .
C10B C1B C12B O12B -111.9(3) .
C9B C1B C12B O13B -60.1(2) .
C2B C1B C12B O13B -177.58(18) .
C10B C1B C12B O13B 65.7(2) .
O12B C12B O13B C13B 0.2(4) .
C1B C12B O13B C13B -177.39(19) .
C12B O13B C13B C14B 118.1(2) .
C5B C4B C15B O15B -156.7(2) .
C10B C4B C15B O15B 76.5(3) .
C3B C4B C15B O15B -36.7(3) .
C5B C4B C15B O16B 22.3(3) .
C10B C4B C15B O16B -104.5(2) .
C3B C4B C15B O16B 142.2(2) .
O15B C15B O16B C16B 6.5(4) .
C4B C15B O16B C16B -172.43(19) .
C15B O16B C16B C17B -87.6(3) .
C12C C1C C2C C3C -104.7(2) .
C9C C1C C2C C3C 137.1(2) .
C10C C1C C2C C3C 13.7(2) .
C1C C2C C3C C4C -32.8(2) .
C2C C3C C4C C15C 160.67(19) .
C2C C3C C4C C5C -81.3(2) .
C2C C3C C4C C10C 39.3(2) .
C15C C4C C5C O5C 59.6(3) .
C3C C4C C5C O5C -64.1(3) .
C10C C4C C5C O5C -179.3(2) .
C15C C4C C5C N6C -121.0(2) .
C3C C4C C5C N6C 115.3(2) .
C10C C4C C5C N6C 0.1(3) .
O5C C5C N6C C7C -175.6(2) .
C4C C5C N6C C7C 5.0(3) .
C5C N6C C7C N8C -94.7(3) .
C5C N6C C7C C11C 23.7(3) .
C5C N6C C7C C18C 148.2(2) .
N6C C7C N8C C9C 84.6(3) .
C11C C7C N8C C9C -34.5(3) .
C18C C7C N8C C9C -157.6(2) .
C7C N8C C9C O9C 177.3(2) .
C7C N8C C9C C1C -6.7(3) .
C12C C1C C9C O9C -46.3(3) .
C2C C1C C9C O9C 75.6(3) .
C10C C1C C9C O9C -167.2(2) .
C12C C1C C9C N8C 137.5(2) .
C2C C1C C9C N8C -100.6(2) .
C10C C1C C9C N8C 16.7(3) .
C15C C4C C10C C11C 83.7(2) .
C5C C4C C10C C11C -34.1(3) .
C3C C4C C10C C11C -152.60(19) .
C15C C4C C10C C1C -154.2(2) .
C5C C4C C10C C1C 88.1(2) .
C3C C4C C10C C1C -30.5(2) .
C12C C1C C10C C11C -105.2(2) .
C9C C1C C10C C11C 15.2(3) .
C2C C1C C10C C11C 133.2(2) .
C12C C1C C10C C4C 132.2(2) .
C9C C1C C10C C4C -107.4(2) .
C2C C1C C10C C4C 10.5(2) .
N6C C7C C11C C10C -55.5(2) .
N8C C7C C11C C10C 64.7(2) .
C18C C7C C11C C10C -176.59(19) .
C4C C10C C11C C7C 63.0(2) .
C1C C10C C11C C7C -55.4(2) .
C9C C1C C12C O12C 125.8(3) .
C2C C1C C12C O12C 7.9(3) .
C10C C1C C12C O12C -109.0(3) .
C9C C1C C12C O13C -57.2(2) .
C2C C1C C12C O13C -175.04(18) .
C10C C1C C12C O13C 68.0(2) .
O12C C12C O13C C13C 1.1(7) .
C1C C12C O13C C13C -176.1(6) .
O12C C12C O13C C13D -14.9(11) .
C1C C12C O13C C13D 168.0(10) .
C12C O13C C13C C14C 154.5(5) .
C13D O13C C13C C14C -100(6) .
C12C O13C C13D C14D -67.9(18) .
C13C O13C C13D C14D -149(7) .
O13C C13D C14D C14D 66(5) 2_777
C5C C4C C15C O15C 73.8(3) .
C3C C4C C15C O15C -165.7(2) .
C10C C4C C15C O15C -48.3(3) .
C5C C4C C15C O16C -106.4(2) .
C3C C4C C15C O16C 14.1(3) .
C10C C4C C15C O16C 131.4(2) .
O15C C15C O16C C16C 3.4(3) .
C4C C15C O16C C16C -176.43(18) .
C15C O16C C16C C17C 112.7(2) .
C6S C1S C2S C3S 0.2(4) .
C7S C1S C2S C3S -179.4(2) .
C1S C2S C3S C4S 0.1(4) .
C2S C3S C4S C5S -0.6(4) .
C3S C4S C5S C6S 0.7(4) .
C2S C1S C6S C5S -0.1(4) .
C7S C1S C6S C5S 179.5(2) .
C4S C5S C6S C1S -0.3(4) .
