#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/36/4023634.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_4023634
loop_
_publ_author_name
'Byron W. Purse'
'Sara M. Butterfield'
'Pablo Ballester'
'Alexander Shivanyuk'
'Julius Rebek, Jr.'
_publ_section_title
;
 Interaction Energies and Dynamics of Acid-Base Pairs
 Isolated in Cavitands
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6480
_journal_page_last               6488
_journal_paper_doi               10.1021/jo8008534
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C118 H120 N9 O16.5'
_chemical_formula_weight         1928.23
_chemical_name_common            cavitand
_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                91.827(3)
_cell_angle_beta                 107.458(3)
_cell_angle_gamma                114.319(3)
_cell_formula_units_Z            2
_cell_length_a                   15.501(2)
_cell_length_b                   18.249(3)
_cell_length_c                   22.303(3)
_cell_measurement_temperature    173(2)
_cell_volume                     5396.1(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.877
_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  0.0857
_diffrn_reflns_av_sigmaI/netI    0.1566
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            45346
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2046
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1287
_refine_ls_number_reflns         22927
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.2204
_refine_ls_R_factor_gt           0.1339
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1702P)²+9.6010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3283
_refine_ls_wR_factor_ref         0.3855
_reflns_number_gt                11687
_reflns_number_total             22927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8008534_si_002_1.cif
_cod_data_source_block           pb552lt
_cod_original_formula_sum        'C118 H120 N9 O16.50'
_cod_database_code               4023634
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
C1 C 0.7968(4) 0.4461(3) 0.2212(3) 0.0197(12) Uani 1 1 d . . .
H1 H 0.7524 0.4406 0.2459 0.024 Uiso 1 1 calc R . .
C1A C 0.7775(4) 0.4997(4) 0.1714(3) 0.0274(13) Uani 1 1 d . . .
H1A1 H 0.7969 0.5536 0.1937 0.033 Uiso 1 1 calc R . .
H1A2 H 0.8202 0.5059 0.1460 0.033 Uiso 1 1 calc R . .
C1B C 0.6695(5) 0.4655(5) 0.1274(4) 0.048(2) Uani 1 1 d . . .
H1B1 H 0.6514 0.4143 0.1023 0.073 Uiso 1 1 calc R . .
H1B2 H 0.6621 0.5032 0.0996 0.073 Uiso 1 1 calc R . .
H1B3 H 0.6263 0.4572 0.1522 0.073 Uiso 1 1 calc R . .
C2 C 0.7692(4) 0.3598(3) 0.1904(3) 0.0212(12) Uani 1 1 d . . .
C3 C 0.7216(4) 0.2923(3) 0.2166(2) 0.0191(11) Uani 1 1 d . . .
C4 C 0.6939(4) 0.2140(4) 0.1889(3) 0.0237(12) Uani 1 1 d . . .
H4 H 0.6614 0.1698 0.2066 0.028 Uiso 1 1 calc R . .
C5 C 0.7148(4) 0.2017(3) 0.1343(3) 0.0214(12) Uani 1 1 d . . .
C6 C 0.7613(4) 0.2664(3) 0.1054(3) 0.0209(12) Uani 1 1 d . . .
C7 C 0.7884(4) 0.3446(3) 0.1353(3) 0.0208(12) Uani 1 1 d . . .
H7 H 0.8209 0.3889 0.1177 0.025 Uiso 1 1 calc R . .
C8 C 0.7795(4) 0.2525(4) 0.0433(3) 0.0247(13) Uani 1 1 d . . .
H8 H 0.7320 0.1960 0.0224 0.030 Uiso 1 1 calc R . .
C8A C 0.7588(5) 0.3070(4) -0.0043(3) 0.0289(14) Uani 1 1 d . . .
H8A1 H 0.6932 0.3046 -0.0095 0.035 Uiso 1 1 calc R . .
H8A2 H 0.8088 0.3632 0.0131 0.035 Uiso 1 1 calc R . .
C8B C 0.7610(5) 0.2831(5) -0.0689(3) 0.0403(17) Uani 1 1 d . . .
H8B1 H 0.8269 0.2884 -0.0646 0.060 Uiso 1 1 calc R . .
H8B2 H 0.7455 0.3183 -0.0969 0.060 Uiso 1 1 calc R . .
H8B3 H 0.7121 0.2275 -0.0865 0.060 Uiso 1 1 calc R . .
C9 C 0.8853(4) 0.2578(4) 0.0595(2) 0.0224(12) Uani 1 1 d . . .
C10 C 0.9017(4) 0.1887(4) 0.0655(2) 0.0224(12) Uani 1 1 d . . .
C11 C 0.9962(4) 0.1915(4) 0.0783(3) 0.0240(12) Uani 1 1 d . . .
H11 H 1.0046 0.1439 0.0813 0.029 Uiso 1 1 calc R . .
C12 C 1.0780(4) 0.2660(3) 0.0864(2) 0.0209(12) Uani 1 1 d . . .
C13 C 1.0674(4) 0.3382(3) 0.0820(3) 0.0227(12) Uani 1 1 d . . .
C14 C 0.9696(4) 0.3313(4) 0.0683(2) 0.0240(13) Uani 1 1 d . . .
H14 H 0.9607 0.3786 0.0650 0.029 Uiso 1 1 calc R . .
C15 C 1.1584(4) 0.4200(4) 0.0899(3) 0.0246(13) Uani 1 1 d . . .
H15 H 1.2091 0.4070 0.0810 0.029 Uiso 1 1 calc R . .
C15A C 1.1352(5) 0.4741(4) 0.0417(3) 0.0333(15) Uani 1 1 d . . .
H15A H 1.0811 0.4847 0.0467 0.040 Uiso 1 1 calc R . .
H15B H 1.1944 0.5261 0.0514 0.040 Uiso 1 1 calc R . .
C15B C 1.1047(6) 0.4351(5) -0.0276(3) 0.0463(19) Uani 1 1 d . . .
H15C H 1.1591 0.4267 -0.0333 0.069 Uiso 1 1 calc R . .
H15D H 1.0897 0.4707 -0.0554 0.069 Uiso 1 1 calc R . .
H15E H 1.0461 0.3836 -0.0376 0.069 Uiso 1 1 calc R . .
C16 C 1.2037(4) 0.4618(3) 0.1597(3) 0.0212(12) Uani 1 1 d . . .
C17 C 1.2807(4) 0.4500(3) 0.2039(3) 0.0211(12) Uani 1 1 d . . .
C18 C 1.3225(4) 0.4876(3) 0.2683(3) 0.0211(12) Uani 1 1 d . . .
H18 H 1.3746 0.4799 0.2967 0.025 Uiso 1 1 calc R . .
C19 C 1.2845(4) 0.5363(3) 0.2885(2) 0.0197(12) Uani 1 1 d . . .
C20 C 1.2101(4) 0.5528(3) 0.2463(3) 0.0219(12) Uani 1 1 d . . .
C21 C 1.1712(4) 0.5138(3) 0.1824(3) 0.0225(12) Uani 1 1 d . . .
H21 H 1.1210 0.5234 0.1537 0.027 Uiso 1 1 calc R . .
C22 C 1.1758(4) 0.6124(3) 0.2694(3) 0.0224(12) Uani 1 1 d . . .
H22 H 1.2319 0.6498 0.3069 0.027 Uiso 1 1 calc R . .
C22A C 1.1540(5) 0.6657(4) 0.2200(3) 0.0293(14) Uani 1 1 d . . .
H22A H 1.2110 0.6907 0.2055 0.035 Uiso 1 1 calc R . .
H22B H 1.0954 0.6313 0.1832 0.035 Uiso 1 1 calc R . .
C22B C 1.1348(6) 0.7328(4) 0.2480(4) 0.049(2) Uani 1 1 d . . .
H22C H 1.0821 0.7086 0.2656 0.073 Uiso 1 1 calc R . .
H22D H 1.1149 0.7610 0.2150 0.073 Uiso 1 1 calc R . .
H22E H 1.1953 0.7708 0.2811 0.073 Uiso 1 1 calc R . .
C23 C 1.0870(4) 0.5660(3) 0.2923(3) 0.0210(12) Uani 1 1 d . . .
C24 C 1.1013(4) 0.5600(3) 0.3564(3) 0.0190(12) Uani 1 1 d . . .
C25 C 1.0220(4) 0.5189(3) 0.3781(3) 0.0184(11) Uani 1 1 d . . .
H25 H 1.0337 0.5167 0.4213 0.022 Uiso 1 1 calc R . .
C26 C 0.9246(4) 0.4812(3) 0.3336(3) 0.0199(12) Uani 1 1 d . . .
C27 C 0.9051(4) 0.4855(3) 0.2687(3) 0.0197(12) Uani 1 1 d . . .
C28 C 0.9877(4) 0.5267(3) 0.2498(3) 0.0210(12) Uani 1 1 d . . .
H28 H 0.9762 0.5281 0.2066 0.025 Uiso 1 1 calc R . .
C29 C 0.8254(4) 0.3682(3) 0.3723(3) 0.0200(12) Uani 1 1 d . . .
C30 C 0.8748(4) 0.3625(4) 0.4338(3) 0.0263(13) Uani 1 1 d . . .
H30 H 0.9236 0.4097 0.4626 0.032 Uiso 1 1 calc R . .
C31 C 0.8524(4) 0.2865(4) 0.4530(3) 0.0261(13) Uani 1 1 d . . .
C32 C 0.7773(5) 0.2154(4) 0.4093(3) 0.0267(13) Uani 1 1 d . . .
C33 C 0.7281(5) 0.2235(4) 0.3478(3) 0.0262(13) Uani 1 1 d . . .
H33 H 0.6779 0.1766 0.3191 0.031 Uiso 1 1 calc R . .
C34 C 0.7508(4) 0.2976(4) 0.3283(3) 0.0230(12) Uani 1 1 d . . .
C35 C 0.9995(5) 0.3256(4) 0.5532(3) 0.0294(14) Uani 1 1 d . . .
C36 C 1.0305(6) 0.3019(5) 0.6180(3) 0.0446(18) Uani 1 1 d . . .
H36A H 0.9709 0.2653 0.6266 0.054 Uiso 1 1 calc R . .
H36B H 1.0664 0.3504 0.6510 0.054 Uiso 1 1 calc R . .
C37 C 1.0979(11) 0.2600(9) 0.6195(6) 0.117(5) Uani 1 1 d . . .
H37A H 1.0574 0.2049 0.5967 0.176 Uiso 1 1 calc R . .
H37B H 1.1328 0.2597 0.6630 0.176 Uiso 1 1 calc R . .
H37C H 1.1461 0.2891 0.5996 0.176 Uiso 1 1 calc R . .
C38 C 0.7223(5) 0.1101(4) 0.4746(3) 0.0336(15) Uani 1 1 d . . .
C39 C 0.6856(7) 0.0200(4) 0.4768(4) 0.050(2) Uani 1 1 d . . .
H39A H 0.6362 -0.0112 0.4356 0.060 Uiso 1 1 calc R . .
H39B H 0.7418 0.0064 0.4849 0.060 Uiso 1 1 calc R . .
C40 C 0.6394(13) -0.0039(7) 0.5271(7) 0.139(7) Uani 1 1 d . . .
H40A H 0.6874 0.0278 0.5679 0.209 Uiso 1 1 calc R . .
H40B H 0.6200 -0.0609 0.5281 0.209 Uiso 1 1 calc R . .
H40C H 0.5809 0.0060 0.5177 0.209 Uiso 1 1 calc R . .
C41 C 0.7347(4) 0.0785(4) 0.1302(3) 0.0242(13) Uani 1 1 d . . .
C42 C 0.7136(4) 0.0347(3) 0.1779(3) 0.0256(13) Uani 1 1 d . . .
H42 H 0.6671 0.0381 0.1949 0.031 Uiso 1 1 calc R . .
C43 C 0.7614(4) -0.0147(3) 0.2008(3) 0.0268(13) Uani 1 1 d . . .
C44 C 0.8281(4) -0.0211(4) 0.1727(3) 0.0269(13) Uani 1 1 d . . .
C45 C 0.8485(5) 0.0236(4) 0.1246(3) 0.0288(14) Uani 1 1 d . . .
H45 H 0.8933 0.0194 0.1064 0.035 Uiso 1 1 calc R . .
C46 C 0.8031(4) 0.0738(3) 0.1040(3) 0.0260(13) Uani 1 1 d . . .
C47 C 0.7323(5) -0.0339(4) 0.3036(3) 0.0331(15) Uani 1 1 d . . .
C48 C 0.7219(6) -0.0920(5) 0.3512(4) 0.0478(19) Uani 1 1 d . . .
H48A H 0.7664 -0.0603 0.3933 0.057 Uiso 1 1 calc R . .
H48B H 0.6535 -0.1131 0.3514 0.057 Uiso 1 1 calc R . .
C49 C 0.7430(13) -0.1611(8) 0.3417(6) 0.124(6) Uani 1 1 d . . .
H49A H 0.6971 -0.1954 0.3013 0.186 Uiso 1 1 calc R . .
H49B H 0.7347 -0.1920 0.3753 0.186 Uiso 1 1 calc R . .
H49C H 0.8109 -0.1418 0.3422 0.186 Uiso 1 1 calc R . .
C50 C 0.8354(5) -0.1510(4) 0.1926(4) 0.0389(16) Uani 1 1 d . . .
C51 C 0.9039(6) -0.1925(5) 0.2011(5) 0.058(2) Uani 1 1 d . . .
H51A H 0.9456 -0.1727 0.1748 0.070 Uiso 1 1 calc R . .
H51B H 0.9483 -0.1776 0.2453 0.070 Uiso 1 1 calc R . .
C52 C 0.8497(10) -0.2798(6) 0.1845(11) 0.187(10) Uani 1 1 d . . .
H52A H 0.8085 -0.2998 0.2105 0.281 Uiso 1 1 calc R . .
H52B H 0.8966 -0.3030 0.1914 0.281 Uiso 1 1 calc R . .
H52C H 0.8076 -0.2950 0.1403 0.281 Uiso 1 1 calc R . .
C53 C 1.2251(4) 0.2590(4) 0.1541(3) 0.0237(12) Uani 1 1 d . . .
C54 C 1.2097(4) 0.1822(4) 0.1670(3) 0.0285(14) Uani 1 1 d . . .
H54 H 1.1612 0.1363 0.1366 0.034 Uiso 1 1 calc R . .
C55 C 1.2671(5) 0.1727(4) 0.2262(3) 0.0288(14) Uani 1 1 d . . .
C56 C 1.3412(4) 0.2412(4) 0.2713(3) 0.0251(13) Uani 1 1 d . . .
C57 C 1.3579(4) 0.3188(4) 0.2567(3) 0.0260(13) Uani 1 1 d . . .
H57 H 1.4083 0.3649 0.2861 0.031 Uiso 1 1 calc R . .
C58 C 1.3005(4) 0.3278(3) 0.1993(3) 0.0238(12) Uani 1 1 d . . .
C59 C 1.1672(7) 0.0274(5) 0.2283(6) 0.086(4) Uani 1 1 d . . .
C60A C 1.1706(12) -0.0449(9) 0.2685(8) 0.044(4) Uani 0.50 1 d PD . .
C60B C 1.1931(13) -0.0505(9) 0.2227(9) 0.062(5) Uani 0.50 1 d PD . .
C61B C 1.186(2) -0.0912(17) 0.1573(11) 0.108(8) Uiso 0.50 1 d PD . .
C61A C 1.142(2) -0.0461(19) 0.3295(12) 0.127(10) Uiso 0.50 1 d PD . .
C62 C 1.4575(4) 0.1948(4) 0.3433(3) 0.0284(14) Uani 1 1 d . . .
C63 C 1.5210(5) 0.2054(4) 0.4117(3) 0.0339(15) Uani 1 1 d . . .
H63A H 1.5504 0.1673 0.4148 0.041 Uiso 1 1 calc R . .
H63B H 1.4781 0.1919 0.4375 0.041 Uiso 1 1 calc R . .
C64 C 1.6048(5) 0.2912(4) 0.4384(3) 0.0335(15) Uani 1 1 d . . .
H64A H 1.6435 0.3073 0.4105 0.050 Uiso 1 1 calc R . .
H64B H 1.6479 0.2924 0.4800 0.050 Uiso 1 1 calc R . .
H64C H 1.5762 0.3283 0.4416 0.050 Uiso 1 1 calc R . .
C65 C 1.3082(4) 0.5378(3) 0.4013(2) 0.0193(11) Uani 1 1 d . . .
C66 C 1.2455(4) 0.5534(3) 0.4285(3) 0.0218(12) Uani 1 1 d . . .
C67 C 1.2367(4) 0.5263(3) 0.4839(3) 0.0218(12) Uani 1 1 d . . .
H67 H 1.1962 0.5379 0.5023 0.026 Uiso 1 1 calc R . .
C68 C 1.2869(4) 0.4818(4) 0.5135(3) 0.0219(12) Uani 1 1 d . . .
C69 C 1.3435(4) 0.4610(3) 0.4829(3) 0.0199(12) Uani 1 1 d . . .
C70 C 1.3561(4) 0.4911(3) 0.4284(2) 0.0207(12) Uani 1 1 d . . .
H70 H 1.3968 0.4800 0.4098 0.025 Uiso 1 1 calc R . .
C71 C 1.4033(4) 0.3536(3) 0.4821(3) 0.0230(12) Uani 1 1 d . . .
C72 C 1.4376(5) 0.3025(4) 0.5264(3) 0.0283(14) Uani 1 1 d . . .
H72A H 1.4923 0.2965 0.5176 0.034 Uiso 1 1 calc R . .
H72B H 1.4629 0.3300 0.5703 0.034 Uiso 1 1 calc R . .
C73 C 1.3523(7) 0.2193(5) 0.5179(5) 0.072(3) Uani 1 1 d . . .
H73A H 1.3033 0.2245 0.5333 0.108 Uiso 1 1 calc R . .
H73B H 1.3780 0.1852 0.5416 0.108 Uiso 1 1 calc R . .
H73C H 1.3214 0.1950 0.4735 0.108 Uiso 1 1 calc R . .
C74 C 1.3516(5) 0.4740(4) 0.6272(3) 0.0316(14) Uani 1 1 d . . .
C75 C 1.3251(6) 0.4600(6) 0.6865(3) 0.050(2) Uani 1 1 d . . .
H75A H 1.3352 0.5116 0.7076 0.060 Uiso 1 1 calc R . .
H75B H 1.2539 0.4230 0.6739 0.060 Uiso 1 1 calc R . .
C76 C 1.3821(7) 0.4261(8) 0.7336(4) 0.081(3) Uani 1 1 d . . .
H76A H 1.3610 0.3700 0.7171 0.122 Uiso 1 1 calc R . .
H76B H 1.3693 0.4298 0.7729 0.122 Uiso 1 1 calc R . .
H76C H 1.4529 0.4568 0.7414 0.122 Uiso 1 1 calc R . .
C102 C 1.0815(14) 0.2645(12) 0.3956(9) 0.177(8) Uiso 1 1 d D . .
H10A H 1.0437 0.2491 0.4245 0.213 Uiso 1 1 calc R . .
H10B H 1.1523 0.2875 0.4217 0.213 Uiso 1 1 calc R . .
C103 C 1.0651(9) 0.3280(8) 0.3689(6) 0.100(4) Uiso 1 1 d D . .
H10C H 1.1257 0.3792 0.3857 0.120 Uiso 1 1 calc R . .
H10D H 1.0112 0.3337 0.3789 0.120 Uiso 1 1 calc R . .
C104 C 1.1239(12) 0.2208(10) 0.3218(8) 0.139(6) Uiso 1 1 d D . .
H10E H 1.1920 0.2370 0.3509 0.167 Uiso 1 1 calc R . .
H10F H 1.1084 0.1754 0.2901 0.167 Uiso 1 1 calc R . .
C105 C 1.1248(11) 0.2824(10) 0.2919(8) 0.152(6) Uiso 1 1 d D . .
H10G H 1.1164 0.2677 0.2476 0.182 Uiso 1 1 calc R . .
H10H H 1.1895 0.3297 0.3114 0.182 Uiso 1 1 calc R . .
C106 C 1.0356(12) 0.3052(11) 0.2950(8) 0.177(8) Uiso 1 1 d D . .
H106 H 1.0248 0.3454 0.2694 0.213 Uiso 1 1 calc R . .
C200 C 0.4384(5) 0.0853(5) 0.0052(4) 0.050(2) Uani 1 1 d . . .
H200 H 0.4330 0.0470 -0.0259 0.060 Uiso 1 1 calc R . .
C201 C 0.4249(5) 0.0617(5) 0.0614(4) 0.0449(19) Uani 1 1 d . . .
C202 C 0.4347(5) 0.1205(5) 0.1090(4) 0.0453(18) Uani 1 1 d . . .
H202 H 0.4260 0.1058 0.1471 0.054 Uiso 1 1 calc R . .
C203 C 0.4569(5) 0.1986(5) 0.0993(3) 0.0413(18) Uani 1 1 d . . .
C204 C 0.4714(5) 0.2207(5) 0.0418(3) 0.0429(18) Uani 1 1 d . . .
H204 H 0.4892 0.2746 0.0361 0.051 Uiso 1 1 calc R . .
C205 C 0.4597(5) 0.1639(5) -0.0064(4) 0.049(2) Uani 1 1 d . . .
C206 C 0.4707(6) 0.1873(6) -0.0701(4) 0.064(2) Uani 1 1 d . . .
H20A H 0.5030 0.1591 -0.0848 0.096 Uiso 1 1 calc R . .
H20B H 0.5109 0.2452 -0.0642 0.096 Uiso 1 1 calc R . .
H20C H 0.4053 0.1722 -0.1012 0.096 Uiso 1 1 calc R . .
C207 C 0.4060(7) -0.0234(5) 0.0731(5) 0.070(3) Uani 1 1 d . . .
H20D H 0.3879 -0.0580 0.0337 0.105 Uiso 1 1 calc R . .
H20E H 0.3520 -0.0445 0.0900 0.105 Uiso 1 1 calc R . .
H20F H 0.4659 -0.0220 0.1032 0.105 Uiso 1 1 calc R . .
C208 C 0.4673(5) 0.2622(4) 0.1494(3) 0.0425(17) Uani 1 1 d . . .
H20G H 0.4031 0.2623 0.1421 0.064 Uiso 1 1 calc R . .
H20H H 0.5151 0.3151 0.1469 0.064 Uiso 1 1 calc R . .
H20I H 0.4904 0.2498 0.1910 0.064 Uiso 1 1 calc R . .
C300 C 0.5578(5) 0.1078(4) 0.6746(3) 0.0339(15) Uani 1 1 d . . .
H300 H 0.5650 0.0698 0.6502 0.041 Uiso 1 1 calc R . .
C301 C 0.5327(5) 0.0874(4) 0.7289(3) 0.0374(16) Uani 1 1 d . . .
C302 C 0.5260(5) 0.1468(4) 0.7662(3) 0.0349(15) Uani 1 1 d . . .
H302 H 0.5119 0.1358 0.8036 0.042 Uiso 1 1 calc R . .
C303 C 0.5403(5) 0.2222(4) 0.7481(3) 0.0313(14) Uani 1 1 d . . .
C304 C 0.5635(4) 0.2381(4) 0.6935(3) 0.0297(14) Uani 1 1 d . . .
H304 H 0.5735 0.2886 0.6817 0.036 Uiso 1 1 calc R . .
C305 C 0.5725(5) 0.1822(4) 0.6555(3) 0.0302(14) Uani 1 1 d . . .
C306 C 0.5987(6) 0.2009(5) 0.5960(3) 0.0430(17) Uani 1 1 d . . .
H30A H 0.5390 0.1734 0.5590 0.065 Uiso 1 1 calc R . .
H30B H 0.6477 0.1822 0.5944 0.065 Uiso 1 1 calc R . .
H30C H 0.6260 0.2587 0.5967 0.065 Uiso 1 1 calc R . .
C307 C 0.5330(6) 0.2856(4) 0.7892(4) 0.0466(19) Uani 1 1 d . . .
H30D H 0.5684 0.3388 0.7803 0.070 Uiso 1 1 calc R . .
H30E H 0.5625 0.2845 0.8334 0.070 Uiso 1 1 calc R . .
H30F H 0.4634 0.2736 0.7798 0.070 Uiso 1 1 calc R . .
C308 C 0.5150(7) 0.0048(5) 0.7479(4) 0.060(2) Uani 1 1 d . . .
H30G H 0.5187 -0.0290 0.7159 0.089 Uiso 1 1 calc R . .
H30H H 0.4495 -0.0208 0.7518 0.089 Uiso 1 1 calc R . .
H30I H 0.5655 0.0120 0.7881 0.089 Uiso 1 1 calc R . .
C400 C 0.6066(17) 0.5653(19) -0.0313(10) 0.194(10) Uani 1 1 d . . .
C401 C 0.6313(15) 0.6294(14) 0.0167(9) 0.064(5) Uani 0.50 1 d P . .
C402 C 0.5686(13) 0.6124(13) 0.0520(9) 0.062(5) Uani 0.50 1 d P . .
C403 C 0.4833(9) 0.5282(9) 0.0431(5) 0.084(4) Uani 1 1 d . . .
C406 C 0.4449(17) 0.5450(17) 0.0918(7) 0.094(9) Uani 0.50 1 d P . .
C407 C 0.7139(16) 0.7126(17) 0.0221(13) 0.102(9) Uani 0.50 1 d P . .
N1 N 0.9012(4) 0.2794(3) 0.5160(2) 0.0298(12) Uani 1 1 d . . .
H1A H 0.8649 0.2421 0.5325 0.036 Uiso 1 1 calc R . .
N2 N 0.7499(4) 0.1353(3) 0.4241(2) 0.0314(12) Uani 1 1 d . . .
H2 H 0.7510 0.0997 0.3985 0.038 Uiso 1 1 calc R . .
N3 N 0.7428(4) -0.0587(3) 0.2502(3) 0.0338(13) Uani 1 1 d . . .
H3 H 0.7376 -0.1075 0.2454 0.041 Uiso 1 1 calc R . .
N4 N 0.8801(4) -0.0698(3) 0.1917(3) 0.0349(13) Uani 1 1 d . . .
H4 H 0.9448 -0.0459 0.2035 0.042 Uiso 1 1 calc R . .
N5 N 1.2545(4) 0.0945(3) 0.2400(3) 0.0451(16) Uani 1 1 d . . .
H5 H 1.3087 0.0894 0.2578 0.054 Uiso 1 1 calc R . .
N6 N 1.4004(4) 0.2362(3) 0.3323(2) 0.0262(11) Uani 1 1 d . . .
H6 H 1.4000 0.2618 0.3652 0.031 Uiso 1 1 calc R . .
N7 N 1.3886(4) 0.4119(3) 0.5121(2) 0.0229(10) Uani 1 1 d . . .
H7 H 1.4091 0.4194 0.5532 0.028 Uiso 1 1 calc R . .
N8 N 1.2754(4) 0.4576(3) 0.5721(2) 0.0271(11) Uani 1 1 d . . .
H8A H 1.2150 0.4304 0.5721 0.032 Uiso 1 1 calc R . .
N9 N 1.0589(15) 0.1911(12) 0.3568(9) 0.198(7) Uiso 1 1 d . . .
O1 O 0.8436(3) 0.4450(2) 0.35570(18) 0.0211(8) Uani 1 1 d . . .
O2 O 0.6946(3) 0.3055(2) 0.26935(18) 0.0235(9) Uani 1 1 d . . .
O3 O 0.6791(3) 0.1208(2) 0.10323(19) 0.0257(9) Uani 1 1 d . . .
O4 O 0.8169(3) 0.1120(2) 0.05151(19) 0.0256(9) Uani 1 1 d . . .
O5 O 1.1731(3) 0.2692(2) 0.09462(18) 0.0254(9) Uani 1 1 d . . .
O6 O 1.3224(3) 0.4047(2) 0.18173(18) 0.0238(9) Uani 1 1 d . . .
O7 O 1.3321(3) 0.5790(2) 0.35182(17) 0.0206(8) Uani 1 1 d . . .
O8 O 1.2001(3) 0.6030(2) 0.40168(18) 0.0224(9) Uani 1 1 d . . .
O9 O 1.0605(3) 0.3812(3) 0.5358(2) 0.0351(11) Uani 1 1 d . . .
O10 O 0.7284(4) 0.1581(3) 0.5181(2) 0.0462(13) Uani 1 1 d . . .
O11 O 0.7335(4) 0.0340(3) 0.3153(2) 0.0410(12) Uani 1 1 d . . .
O13 O 0.7460(4) -0.1889(3) 0.1871(3) 0.0452(13) Uani 1 1 d . . .
O14 O 1.0833(4) 0.0243(3) 0.2013(4) 0.087(3) Uani 1 1 d . . .
O15 O 1.4570(3) 0.1518(3) 0.2996(2) 0.0383(12) Uani 1 1 d . . .
O16 O 1.3841(3) 0.3412(3) 0.4242(2) 0.0320(10) Uani 1 1 d . . .
O17 O 1.4411(3) 0.5001(3) 0.63049(19) 0.0336(11) Uani 1 1 d . . .
OX1 O 0.931(2) 0.0313(19) 0.5251(15) 0.120(10) Uiso 0.30 1 d P . .
OX2 O 1.048(3) 0.087(3) 0.469(2) 0.110(13) Uiso 0.20 1 d P . .
C500 C 0.9398(8) -0.0237(7) -0.0072(5) 0.084(3) Uiso 1 1 d . . .
C501 C 0.9083(12) -0.0933(10) 0.0179(7) 0.125(5) Uiso 1 1 d . . .
C502 C 1.1227(14) -0.0027(11) 0.0420(9) 0.061(5) Uiso 0.50 1 d P . .
C503 C 0.8033(15) -0.1330(12) 0.0058(9) 0.067(5) Uiso 0.50 1 d P . .
C410 C 0.9759(14) -0.1112(11) 0.0523(8) 0.059(4) Uiso 0.50 1 d P . .
C504 C 0.5233(16) 0.5292(12) -0.0008(11) 0.069(5) Uiso 0.50 1 d P . .
C505 C 1.0752(17) -0.0718(14) 0.0628(10) 0.080(6) Uiso 0.50 1 d P . .
C506 C 1.135(2) -0.1166(19) 0.1031(16) 0.126(10) Uiso 0.50 1 d P . .
C10A C 0.9650(14) 0.1663(13) 0.3124(9) 0.187(8) Uiso 1 1 d D . .
H10I H 0.9531 0.1205 0.2826 0.224 Uiso 1 1 calc R . .
H10J H 0.9170 0.1452 0.3345 0.224 Uiso 1 1 calc R . .
C10B C 0.9421(12) 0.2160(10) 0.2792(9) 0.172(7) Uiso 1 1 d D . .
H10K H 0.8866 0.2210 0.2876 0.207 Uiso 1 1 calc R . .
H10L H 0.9196 0.1939 0.2342 0.207 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
C2 C1 C27 110.3(4) . . ?
C2 C1 C1A 112.6(4) . . ?
C27 C1 C1A 112.7(4) . . ?
C1B C1A C1 113.8(5) . . ?
C7 C2 C3 117.4(5) . . ?
C7 C2 C1 122.2(5) . . ?
C3 C2 C1 120.4(5) . . ?
C4 C3 C2 121.6(5) . . ?
C4 C3 O2 119.8(5) . . ?
C2 C3 O2 118.4(5) . . ?
C3 C4 C5 119.1(5) . . ?
C4 C5 C6 122.2(5) . . ?
C4 C5 O3 118.8(5) . . ?
C6 C5 O3 118.7(5) . . ?
C7 C6 C5 116.6(5) . . ?
C7 C6 C8 121.2(5) . . ?
C5 C6 C8 122.2(5) . . ?
C6 C7 C2 123.1(5) . . ?
C6 C8 C9 108.9(4) . . ?
C6 C8 C8A 114.6(5) . . ?
C9 C8 C8A 113.1(5) . . ?
C8B C8A C8 113.4(5) . . ?
C10 C9 C14 116.5(5) . . ?
C10 C9 C8 121.4(5) . . ?
C14 C9 C8 122.2(5) . . ?
C11 C10 C9 122.5(5) . . ?
C11 C10 O4 119.1(5) . . ?
C9 C10 O4 118.0(5) . . ?
C10 C11 C12 119.0(5) . . ?
C11 C12 C13 121.6(5) . . ?
C11 C12 O5 119.8(5) . . ?
C13 C12 O5 118.4(5) . . ?
C12 C13 C14 116.7(5) . . ?
C12 C13 C15 121.0(5) . . ?
C14 C13 C15 122.3(5) . . ?
C9 C14 C13 123.7(6) . . ?
C16 C15 C13 108.8(4) . . ?
C16 C15 C15A 114.5(5) . . ?
C13 C15 C15A 113.5(5) . . ?
C15B C15A C15 113.0(6) . . ?
C21 C16 C17 116.8(5) . . ?
C21 C16 C15 121.6(5) . . ?
C17 C16 C15 121.6(5) . . ?
O6 C17 C16 118.5(5) . . ?
O6 C17 C18 119.1(5) . . ?
C16 C17 C18 122.2(5) . . ?
C19 C18 C17 118.3(5) . . ?
C18 C19 C20 122.2(5) . . ?
C18 C19 O7 118.0(5) . . ?
C20 C19 O7 119.2(5) . . ?
C19 C20 C21 116.9(5) . . ?
C19 C20 C22 120.7(5) . . ?
C21 C20 C22 122.4(5) . . ?
C16 C21 C20 123.5(5) . . ?
C20 C22 C23 109.8(4) . . ?
C20 C22 C22A 113.2(5) . . ?
C23 C22 C22A 113.2(5) . . ?
C22B C22A C22 111.8(5) . . ?
C24 C23 C28 116.5(5) . . ?
C24 C23 C22 121.8(5) . . ?
C28 C23 C22 121.7(5) . . ?
C25 C24 C23 122.7(5) . . ?
C25 C24 O8 118.8(5) . . ?
C23 C24 O8 118.4(5) . . ?
C24 C25 C26 118.3(5) . . ?
C25 C26 C27 121.8(5) . . ?
C25 C26 O1 118.6(5) . . ?
C27 C26 O1 119.2(5) . . ?
C28 C27 C26 117.1(5) . . ?
C28 C27 C1 122.2(5) . . ?
C26 C27 C1 120.7(5) . . ?
C27 C28 C23 123.5(5) . . ?
C30 C29 O1 119.8(5) . . ?
C30 C29 C34 120.4(5) . . ?
O1 C29 C34 119.6(5) . . ?
C29 C30 C31 120.9(6) . . ?
C30 C31 C32 119.0(5) . . ?
C30 C31 N1 121.7(5) . . ?
C32 C31 N1 119.2(5) . . ?
C33 C32 C31 118.6(6) . . ?
C33 C32 N2 118.2(6) . . ?
C31 C32 N2 123.2(5) . . ?
C34 C33 C32 122.7(6) . . ?
C33 C34 O2 121.9(5) . . ?
C33 C34 C29 118.4(5) . . ?
O2 C34 C29 119.3(5) . . ?
O9 C35 N1 123.7(6) . . ?
O9 C35 C36 121.7(6) . . ?
N1 C35 C36 114.6(6) . . ?
C35 C36 C37 110.1(7) . . ?
O10 C38 N2 122.4(6) . . ?
O10 C38 C39 120.8(6) . . ?
N2 C38 C39 116.7(6) . . ?
C40 C39 C38 112.4(7) . . ?
C46 C41 C42 120.4(5) . . ?
C46 C41 O3 119.1(5) . . ?
C42 C41 O3 120.2(5) . . ?
C41 C42 C43 120.8(6) . . ?
C44 C43 C42 118.4(6) . . ?
C44 C43 N3 119.6(5) . . ?
C42 C43 N3 122.0(6) . . ?
C43 C44 C45 120.0(5) . . ?
C43 C44 N4 123.2(6) . . ?
C45 C44 N4 116.8(5) . . ?
C46 C45 C44 120.9(6) . . ?
C45 C46 C41 119.5(6) . . ?
C45 C46 O4 120.1(5) . . ?
C41 C46 O4 120.0(5) . . ?
O11 C47 N3 122.7(6) . . ?
O11 C47 C48 120.9(6) . . ?
N3 C47 C48 116.3(6) . . ?
C49 C48 C47 118.2(7) . . ?
O13 C50 N4 123.2(6) . . ?
O13 C50 C51 121.8(6) . . ?
N4 C50 C51 115.0(6) . . ?
C52 C51 C50 112.9(8) . . ?
C54 C53 O5 120.9(5) . . ?
C54 C53 C58 119.4(5) . . ?
O5 C53 C58 119.5(5) . . ?
C53 C54 C55 120.4(5) . . ?
C56 C55 N5 118.4(6) . . ?
C56 C55 C54 120.1(6) . . ?
N5 C55 C54 121.5(6) . . ?
C55 C56 C57 118.8(6) . . ?
C55 C56 N6 123.1(6) . . ?
C57 C56 N6 118.1(5) . . ?
C58 C57 C56 120.9(5) . . ?
C57 C58 C53 120.4(5) . . ?
C57 C58 O6 121.3(5) . . ?
C53 C58 O6 117.9(5) . . ?
O14 C59 N5 124.0(7) . . ?
O14 C59 C60A 116.7(9) . . ?
N5 C59 C60A 117.1(8) . . ?
O14 C59 C60B 123.7(9) . . ?
N5 C59 C60B 106.0(9) . . ?
C60A C59 C60B 42.7(8) . . ?
C60B C60A C61A 173.9(19) . . ?
C60B C60A C59 69.1(12) . . ?
C61A C60A C59 116.9(16) . . ?
C60A C60B C61B 157.3(19) . . ?
C60A C60B C59 68.1(12) . . ?
C61B C60B C59 121.8(16) . . ?
C506 C61B C60B 144(3) . . ?
O15 C62 N6 121.5(6) . . ?
O15 C62 C63 122.5(5) . . ?
N6 C62 C63 116.0(5) . . ?
C62 C63 C64 113.3(5) . . ?
C70 C65 C66 120.1(5) . . ?
C70 C65 O7 120.7(5) . . ?
C66 C65 O7 118.7(5) . . ?
C67 C66 C65 119.4(5) . . ?
C67 C66 O8 121.0(5) . . ?
C65 C66 O8 119.4(5) . . ?
C66 C67 C68 121.7(5) . . ?
C67 C68 C69 118.3(5) . . ?
C67 C68 N8 118.0(5) . . ?
C69 C68 N8 123.7(5) . . ?
C70 C69 N7 122.9(5) . . ?
C70 C69 C68 120.1(5) . . ?
N7 C69 C68 116.9(5) . . ?
C69 C70 C65 120.1(5) . . ?
O16 C71 N7 122.8(5) . . ?
O16 C71 C72 123.6(5) . . ?
N7 C71 C72 113.5(5) . . ?
C73 C72 C71 111.0(6) . . ?
O17 C74 N8 123.0(6) . . ?
O17 C74 C75 119.9(6) . . ?
N8 C74 C75 117.1(6) . . ?
C76 C75 C74 116.4(6) . . ?
C103 C102 N9 121.6(18) . . ?
C102 C103 C106 106.9(14) . . ?
C105 C104 N9 119.7(17) . . ?
C104 C105 C106 111.1(15) . . ?
C103 C106 C10B 101.7(12) . . ?
C103 C106 C105 100.6(12) . . ?
C10B C106 C105 101.4(12) . . ?
C201 C200 C205 122.6(7) . . ?
C200 C201 C202 118.6(8) . . ?
C200 C201 C207 120.8(8) . . ?
C202 C201 C207 120.5(8) . . ?
C203 C202 C201 120.2(7) . . ?
C202 C203 C204 119.6(7) . . ?
C202 C203 C208 121.1(7) . . ?
C204 C203 C208 119.3(7) . . ?
C205 C204 C203 121.4(8) . . ?
C200 C205 C204 117.5(8) . . ?
C200 C205 C206 121.2(8) . . ?
C204 C205 C206 121.2(8) . . ?
C305 C300 C301 122.8(6) . . ?
C300 C301 C302 117.5(6) . . ?
C300 C301 C308 121.7(6) . . ?
C302 C301 C308 120.8(7) . . ?
C303 C302 C301 120.9(6) . . ?
C304 C303 C302 118.7(6) . . ?
C304 C303 C307 121.3(6) . . ?
C302 C303 C307 120.0(6) . . ?
C303 C304 C305 122.8(6) . . ?
C304 C305 C300 117.2(6) . . ?
C304 C305 C306 122.2(6) . . ?
C300 C305 C306 120.6(6) . . ?
C401 C400 C504 76.1(16) . . ?
C401 C400 C403 125.0(18) . 2_665 ?
C504 C400 C403 49.2(12) . 2_665 ?
C402 C401 C400 115(2) . . ?
C402 C401 C407 124(2) . . ?
C400 C401 C407 120.1(19) . . ?
C402 C401 C504 59.7(14) . . ?
C400 C401 C504 55.7(15) . . ?
C407 C401 C504 172.4(16) . . ?
C401 C402 C403 122.3(19) . . ?
C401 C402 C504 74.0(16) . . ?
C403 C402 C504 48.6(11) . . ?
C504 C403 C504 45.5(16) . 2_665 ?
C504 C403 C406 168.1(19) . . ?
C504 C403 C406 145.7(19) 2_665 . ?
C504 C403 C402 70.8(12) . . ?
C504 C403 C402 115.2(15) 2_665 . ?
C406 C403 C402 98.8(16) . . ?
C504 C403 C400 106.4(16) . 2_665 ?
C504 C403 C400 61.8(13) 2_665 2_665 ?
C406 C403 C400 84.1(15) . 2_665 ?
C402 C403 C400 176.9(14) . 2_665 ?
C35 N1 C31 126.9(5) . . ?
C38 N2 C32 126.0(5) . . ?
C47 N3 C43 128.1(5) . . ?
C50 N4 C44 125.1(5) . . ?
C59 N5 C55 127.2(6) . . ?
C62 N6 C56 126.0(5) . . ?
C71 N7 C69 126.9(5) . . ?
C74 N8 C68 125.1(5) . . ?
C10A N9 C104 103.9(16) . . ?
C10A N9 C102 107.0(16) . . ?
C104 N9 C102 101.2(16) . . ?
C29 O1 C26 116.5(4) . . ?
C34 O2 C3 117.0(4) . . ?
C41 O3 C5 116.5(4) . . ?
C46 O4 C10 116.2(4) . . ?
C53 O5 C12 116.7(4) . . ?
C17 O6 C58 116.3(4) . . ?
C19 O7 C65 119.1(4) . . ?
C66 O8 C24 115.0(4) . . ?
C502 C500 C501 122.9(14) 2_755 . ?
C502 C500 C500 121.8(15) 2_755 2_755 ?
C501 C500 C500 115.3(13) . 2_755 ?
C410 C501 C500 117.1(16) . . ?
C410 C501 C503 128.1(18) . . ?
C500 C501 C503 114.6(15) . . ?
C500 C502 C505 112.7(18) 2_755 . ?
C501 C410 C505 126.4(19) . . ?
C504 C504 C403 69(2) 2_665 . ?
C504 C504 C403 66(2) 2_665 2_665 ?
C403 C504 C403 134.5(16) . 2_665 ?
C504 C504 C400 133(4) 2_665 . ?
C403 C504 C400 154(2) . . ?
C403 C504 C400 69.0(16) 2_665 . ?
C504 C504 C402 128(3) 2_665 . ?
C403 C504 C402 60.6(13) . . ?
C403 C504 C402 161.8(19) 2_665 . ?
C400 C504 C402 94.5(17) . . ?
C504 C504 C401 163(3) 2_665 . ?
C403 C504 C401 106.7(16) . . ?
C403 C504 C401 116.8(17) 2_665 . ?
C400 C504 C401 48.1(12) . . ?
C402 C504 C401 46.3(9) . . ?
C410 C505 C502 127(2) . . ?
C410 C505 C506 112(2) . . ?
C502 C505 C506 121(2) . . ?
C61B C506 C505 122(3) . . ?
C10B C10A N9 121(2) . . ?
C10A C10B C106 112.4(17) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.529(8) . ?
C1 C27 1.532(7) . ?
C1 C1A 1.545(8) . ?
C1A C1B 1.507(9) . ?
C2 C7 1.393(8) . ?
C2 C3 1.400(8) . ?
C3 C4 1.373(8) . ?
C3 O2 1.408(6) . ?
C4 C5 1.385(8) . ?
C5 C6 1.397(8) . ?
C5 O3 1.414(7) . ?
C6 C7 1.392(8) . ?
C6 C8 1.526(8) . ?
C8 C9 1.530(8) . ?
C8 C8A 1.534(8) . ?
C8A C8B 1.506(9) . ?
C9 C10 1.389(8) . ?
C9 C14 1.390(8) . ?
C10 C11 1.384(8) . ?
C10 O4 1.413(7) . ?
C11 C12 1.384(8) . ?
C12 C13 1.397(8) . ?
C12 O5 1.406(7) . ?
C13 C14 1.403(8) . ?
C13 C15 1.533(8) . ?
C15 C16 1.526(8) . ?
C15 C15A 1.543(8) . ?
C15A C15B 1.528(9) . ?
C16 C21 1.389(8) . ?
C16 C17 1.400(8) . ?
C17 O6 1.398(7) . ?
C17 C18 1.402(8) . ?
C18 C19 1.381(8) . ?
C19 C20 1.400(8) . ?
C19 O7 1.406(6) . ?
C20 C21 1.402(8) . ?
C20 C22 1.528(8) . ?
C22 C23 1.538(8) . ?
C22 C22A 1.547(8) . ?
C22A C22B 1.530(9) . ?
C23 C24 1.393(8) . ?
C23 C28 1.398(8) . ?
C24 C25 1.389(8) . ?
C24 O8 1.419(6) . ?
C25 C26 1.392(7) . ?
C26 C27 1.399(8) . ?
C26 O1 1.402(6) . ?
C27 C28 1.390(8) . ?
C29 C30 1.387(8) . ?
C29 O1 1.396(6) . ?
C29 C34 1.404(8) . ?
C30 C31 1.400(8) . ?
C31 C32 1.409(8) . ?
C31 N1 1.420(7) . ?
C32 C33 1.400(8) . ?
C32 N2 1.424(8) . ?
C33 C34 1.371(8) . ?
C34 O2 1.392(7) . ?
C35 O9 1.236(8) . ?
C35 N1 1.364(8) . ?
C35 C36 1.518(9) . ?
C36 C37 1.522(14) . ?
C38 O10 1.242(8) . ?
C38 N2 1.350(8) . ?
C38 C39 1.511(9) . ?
C39 C40 1.489(13) . ?
C41 C46 1.383(8) . ?
C41 C42 1.387(8) . ?
C41 O3 1.402(7) . ?
C42 C43 1.407(8) . ?
C43 C44 1.397(8) . ?
C43 N3 1.414(8) . ?
C44 C45 1.400(9) . ?
C44 N4 1.424(8) . ?
C45 C46 1.383(8) . ?
C46 O4 1.408(7) . ?
C47 O11 1.249(8) . ?
C47 N3 1.339(8) . ?
C47 C48 1.519(9) . ?
C48 C49 1.452(13) . ?
C50 O13 1.232(8) . ?
C50 N4 1.357(8) . ?
C50 C51 1.512(9) . ?
C51 C52 1.433(13) . ?
C53 C54 1.376(8) . ?
C53 O5 1.393(7) . ?
C53 C58 1.401(8) . ?
C54 C55 1.416(9) . ?
C55 C56 1.392(8) . ?
C55 N5 1.416(8) . ?
C56 C57 1.398(8) . ?
C56 N6 1.424(7) . ?
C57 C58 1.382(8) . ?
C58 O6 1.401(7) . ?
C59 O14 1.235(9) . ?
C59 N5 1.342(10) . ?
C59 C60A 1.627(17) . ?
C59 C60B 1.638(17) . ?
C60A C60B 1.19(2) . ?
C60A C61A 1.549(18) . ?
C60B C61B 1.568(18) . ?
C61B C506 1.18(3) . ?
C62 O15 1.228(7) . ?
C62 N6 1.359(7) . ?
C62 C63 1.502(9) . ?
C63 C64 1.515(9) . ?
C65 C70 1.388(8) . ?
C65 C66 1.402(7) . ?
C65 O7 1.410(7) . ?
C66 C67 1.371(8) . ?
C66 O8 1.406(6) . ?
C67 C68 1.395(8) . ?
C68 C69 1.413(7) . ?
C68 N8 1.432(7) . ?
C69 C70 1.385(8) . ?
C69 N7 1.413(7) . ?
C71 O16 1.225(7) . ?
C71 N7 1.369(7) . ?
C71 C72 1.512(8) . ?
C72 C73 1.506(10) . ?
C74 O17 1.244(7) . ?
C74 N8 1.345(8) . ?
C74 C75 1.497(9) . ?
C75 C76 1.484(11) . ?
C102 C103 1.40(2) . ?
C102 N9 1.42(2) . ?
C103 C106 1.564(15) . ?
C104 C105 1.323(19) . ?
C104 N9 1.40(2) . ?
C105 C106 1.620(15) . ?
C106 C10B 1.610(16) . ?
C200 C201 1.384(11) . ?
C200 C205 1.384(11) . ?
C201 C202 1.415(10) . ?
C201 C207 1.504(11) . ?
C202 C203 1.363(11) . ?
C203 C204 1.411(10) . ?
C203 C208 1.508(10) . ?
C204 C205 1.387(10) . ?
C205 C206 1.535(11) . ?
C300 C305 1.386(9) . ?
C300 C301 1.395(10) . ?
C301 C302 1.403(9) . ?
C301 C308 1.514(9) . ?
C302 C303 1.394(9) . ?
C303 C304 1.377(9) . ?
C303 C307 1.514(9) . ?
C304 C305 1.382(9) . ?
C305 C306 1.510(9) . ?
C400 C401 1.40(3) . ?
C400 C504 1.56(3) . ?
C400 C403 1.65(3) 2_665 ?
C401 C402 1.38(2) . ?
C401 C407 1.50(3) . ?
C401 C504 1.83(3) . ?
C402 C403 1.52(2) . ?
C402 C504 1.64(3) . ?
C403 C504 1.30(2) . ?
C403 C504 1.34(3) 2_665 ?
C403 C406 1.464(19) . ?
C403 C400 1.65(3) 2_665 ?
N9 C10A 1.37(2) . ?
C500 C502 1.31(2) 2_755 ?
C500 C501 1.366(17) . ?
C500 C500 1.62(2) 2_755 ?
C501 C410 1.27(2) . ?
C501 C503 1.41(2) . ?
C502 C500 1.31(2) 2_755 ?
C502 C505 1.35(3) . ?
C410 C505 1.34(3) . ?
C504 C504 1.02(4) 2_665 ?
C504 C403 1.34(3) 2_665 ?
C505 C506 1.59(4) . ?
C10A C10B 1.28(2) . ?
