#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/36/4023635.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_4023635
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            'C117.75 H118.3 N10 O16'
_chemical_formula_weight         1929.52
_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                91.5670(10)
_cell_angle_beta                 107.5670(10)
_cell_angle_gamma                114.4950(10)
_cell_formula_units_Z            2
_cell_length_a                   15.4134(11)
_cell_length_b                   18.2684(13)
_cell_length_c                   22.2011(16)
_cell_measurement_temperature    293(2)
_cell_volume                     5339.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49350
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2046
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1383
_refine_ls_number_reflns         25099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.1123
_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)+(0.1357P)²+8.3518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2793
_refine_ls_wR_factor_ref         0.3040
_reflns_number_gt                17655
_reflns_number_total             25099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8008534_si_002_2.cif
_cod_data_source_block           bp20lt
_cod_original_formula_sum        'C117.75 H118.30 N10 O16'
_cod_database_code               4023635
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 0.6591(3) 0.4199(2) 0.59001(16) 0.0229(7) Uani 1 1 d . . .
H1 H 0.7105 0.4073 0.5814 0.028 Uiso 1 1 calc R . .
C1A C 0.6363(3) 0.4741(2) 0.54227(17) 0.0301(8) Uani 1 1 d . . .
H1A1 H 0.5821 0.4848 0.5474 0.036 Uiso 1 1 calc R . .
H1A2 H 0.6962 0.5261 0.5521 0.036 Uiso 1 1 calc R . .
C1B C 0.6055(4) 0.4358(3) 0.47300(19) 0.0420(11) Uani 1 1 d . . .
H1B1 H 0.6589 0.4254 0.4675 0.063 Uiso 1 1 calc R . .
H1B2 H 0.5933 0.4726 0.4453 0.063 Uiso 1 1 calc R . .
H1B3 H 0.5447 0.3854 0.4624 0.063 Uiso 1 1 calc R . .
C2 C 0.7044(2) 0.4625(2) 0.66008(16) 0.0200(7) Uani 1 1 d . . .
C3 C 0.7810(3) 0.4503(2) 0.70378(16) 0.0199(7) Uani 1 1 d . . .
C4 C 0.8228(2) 0.4875(2) 0.76783(16) 0.0197(7) Uani 1 1 d . . .
H4 H 0.8751 0.4796 0.7964 0.024 Uiso 1 1 calc R . .
C5 C 0.7852(2) 0.53655(19) 0.78816(15) 0.0190(6) Uani 1 1 d . . .
C6 C 0.7105(3) 0.5530(2) 0.74615(17) 0.0204(7) Uani 1 1 d . . .
C7 C 0.6712(3) 0.5142(2) 0.68231(17) 0.0221(7) Uani 1 1 d . . .
H7 H 0.6205 0.5235 0.6534 0.026 Uiso 1 1 calc R R .
C8 C 0.6761(3) 0.6119(2) 0.76940(17) 0.0212(7) Uani 1 1 d . . .
H8 H 0.7325 0.6490 0.8073 0.025 Uiso 1 1 calc R R .
C8A C 0.6547(3) 0.6656(2) 0.72010(19) 0.0285(8) Uani 1 1 d . . .
H8A1 H 0.7125 0.6910 0.7059 0.034 Uiso 1 1 calc R . .
H8A2 H 0.5961 0.6314 0.6830 0.034 Uiso 1 1 calc R . .
C8B C 0.6350(4) 0.7319(3) 0.7480(2) 0.0440(11) Uani 1 1 d . . .
H8B1 H 0.5769 0.7070 0.7612 0.066 Uiso 1 1 calc R R .
H8B2 H 0.6223 0.7640 0.7160 0.066 Uiso 1 1 calc R . .
H8B3 H 0.6933 0.7665 0.7844 0.066 Uiso 1 1 calc R . .
C9 C 0.5870(3) 0.56553(19) 0.79178(17) 0.0203(7) Uani 1 1 d . . .
C10 C 0.6020(2) 0.56072(19) 0.85641(16) 0.0186(6) Uani 1 1 d . . .
C11 C 0.5221(3) 0.5191(2) 0.87751(16) 0.0200(7) Uani 1 1 d . . .
H11 H 0.5339 0.5162 0.9208 0.024 Uiso 1 1 calc R . .
C12 C 0.4244(3) 0.48180(19) 0.83362(16) 0.0190(6) Uani 1 1 d . . .
C13 C 0.4045(3) 0.48539(19) 0.76873(17) 0.0200(7) Uani 1 1 d . . .
C14 C 0.4875(3) 0.5268(2) 0.74958(16) 0.0198(7) Uani 1 1 d . . .
H14 H 0.4758 0.5286 0.7062 0.024 Uiso 1 1 calc R R .
C15 C 0.2962(3) 0.4461(2) 0.72116(16) 0.0205(7) Uani 1 1 d . . .
H15 H 0.2515 0.4403 0.7460 0.025 Uiso 1 1 calc R R .
C15A C 0.2775(3) 0.5002(2) 0.67211(19) 0.0279(8) Uani 1 1 d . . .
H15A H 0.2975 0.5538 0.6949 0.033 Uiso 1 1 calc R . .
H15B H 0.3203 0.5067 0.6464 0.033 Uiso 1 1 calc R . .
C15B C 0.1688(3) 0.4666(3) 0.6282(2) 0.0454(11) Uani 1 1 d . . .
H15C H 0.1504 0.4160 0.6022 0.068 Uiso 1 1 calc R R .
H15D H 0.1612 0.5051 0.6010 0.068 Uiso 1 1 calc R . .
H15E H 0.1255 0.4572 0.6533 0.068 Uiso 1 1 calc R . .
C16 C 0.2682(2) 0.3598(2) 0.69012(16) 0.0186(6) Uani 1 1 d . . .
C17 C 0.2216(2) 0.2929(2) 0.71688(15) 0.0183(6) Uani 1 1 d . . .
C18 C 0.1937(2) 0.2141(2) 0.68899(16) 0.0203(7) Uani 1 1 d . . .
H18 H 0.1614 0.1699 0.7070 0.024 Uiso 1 1 calc R . .
C19 C 0.2141(2) 0.2018(2) 0.63423(16) 0.0186(6) Uani 1 1 d . . .
C20 C 0.2605(2) 0.2667(2) 0.60554(15) 0.0194(6) Uani 1 1 d . . .
C21 C 0.2874(3) 0.3449(2) 0.63543(17) 0.0220(7) Uani 1 1 d . . .
H21 H 0.3200 0.3892 0.6176 0.026 Uiso 1 1 calc R R .
C22 C 0.2788(3) 0.2519(2) 0.54361(16) 0.0228(7) Uani 1 1 d . . .
H22 H 0.2306 0.1956 0.5226 0.027 Uiso 1 1 calc R R .
C22A C 0.2583(3) 0.3078(2) 0.49639(17) 0.0276(8) Uani 1 1 d . H .
H22A H 0.1921 0.3051 0.4910 0.033 Uiso 1 1 calc R A 2
H22B H 0.3088 0.3638 0.5142 0.033 Uiso 1 1 calc R A 2
C23 C 0.3849(3) 0.2580(2) 0.55910(15) 0.0207(7) Uani 1 1 d . . .
C24 C 0.4010(3) 0.1885(2) 0.56509(16) 0.0222(7) Uani 1 1 d . . .
C25 C 0.4957(3) 0.1913(2) 0.57797(16) 0.0246(7) Uani 1 1 d . . .
H25 H 0.5042 0.1439 0.5809 0.029 Uiso 1 1 calc R . .
C26 C 0.5785(3) 0.2667(2) 0.58644(15) 0.0220(7) Uani 1 1 d . . .
C27 C 0.5674(3) 0.3382(2) 0.58136(15) 0.0218(7) Uani 1 1 d . . .
C28 C 0.4703(3) 0.3320(2) 0.56861(15) 0.0225(7) Uani 1 1 d . . .
H28 H 0.4620 0.3796 0.5663 0.027 Uiso 1 1 calc R R .
C29 C 0.7248(3) 0.2588(2) 0.65418(16) 0.0236(7) Uani 1 1 d . . .
C30 C 0.7095(3) 0.1818(2) 0.66664(18) 0.0271(8) Uani 1 1 d . R .
H30 H 0.6612 0.1361 0.6358 0.033 Uiso 1 1 calc R . .
C31 C 0.7663(3) 0.1722(2) 0.72544(19) 0.0266(8) Uani 1 1 d . . .
C32 C 0.8400(3) 0.2408(2) 0.77080(17) 0.0252(7) Uani 1 1 d . Q .
C33 C 0.8575(3) 0.3184(2) 0.75685(17) 0.0251(7) Uani 1 1 d . . .
H33 H 0.9080 0.3643 0.7867 0.030 Uiso 1 1 calc R R .
C34 C 0.8004(3) 0.3277(2) 0.69911(16) 0.0218(7) Uani 1 1 d . R .
C35 C 0.6690(4) 0.0265(3) 0.7259(4) 0.078(2) Uani 1 1 d . . .
C36A C 0.6752(9) -0.0443(5) 0.7661(6) 0.052(3) Uani 0.50 1 d P R .
C36B C 0.6947(9) -0.0521(6) 0.7227(8) 0.064(3) Uani 0.50 1 d P R .
C37A C 0.6846(18) -0.0936(9) 0.6542(11) 0.110(7) Uani 0.50 1 d P . .
C37B C 0.665(3) -0.0414(12) 0.8281(11) 0.29(3) Uani 0.50 1 d P . .
C38 C 0.9563(3) 0.1943(2) 0.84334(19) 0.0293(8) Uani 1 1 d . . .
C39 C 1.0207(3) 0.2054(2) 0.9123(2) 0.0326(9) Uani 1 1 d . Q .
H39A H 1.0506 0.1676 0.9158 0.039 Uiso 1 1 calc R . .
H39B H 0.9777 0.1921 0.9384 0.039 Uiso 1 1 calc R . .
C40 C 1.1045(3) 0.2913(2) 0.9381(2) 0.0329(9) Uani 1 1 d . . .
H40A H 1.1439 0.3067 0.9104 0.049 Uiso 1 1 calc R Q .
H40B H 1.1475 0.2935 0.9804 0.049 Uiso 1 1 calc R . .
H40C H 1.0753 0.3282 0.9400 0.049 Uiso 1 1 calc R . .
C41 C 0.8089(2) 0.53844(19) 0.90076(15) 0.0186(6) Uani 1 1 d . . .
C42 C 0.7461(3) 0.5540(2) 0.92761(16) 0.0198(7) Uani 1 1 d . R .
C43 C 0.7376(3) 0.5275(2) 0.98394(16) 0.0226(7) Uani 1 1 d . . .
H43 H 0.6978 0.5398 1.0028 0.027 Uiso 1 1 calc R R .
C44 C 0.7874(3) 0.4827(2) 1.01319(16) 0.0226(7) Uani 1 1 d . O .
C45 C 0.8444(3) 0.4620(2) 0.98347(16) 0.0201(7) Uani 1 1 d . . .
C46 C 0.8564(3) 0.4915(2) 0.92792(16) 0.0213(7) Uani 1 1 d . P .
H46 H 0.8964 0.4797 0.9090 0.026 Uiso 1 1 calc R . .
C47 C 0.9006(3) 0.3530(2) 0.98151(18) 0.0240(7) Uani 1 1 d . . .
C48 C 0.9341(3) 0.3008(3) 1.0257(2) 0.0320(9) Uani 1 1 d . P .
H48A H 0.9906 0.2963 1.0182 0.038 Uiso 1 1 calc R . .
H48B H 0.9569 0.3266 1.0700 0.038 Uiso 1 1 calc R . .
C49 C 0.8482(5) 0.2171(4) 1.0145(3) 0.0676(17) Uani 1 1 d . . .
H49A H 0.7937 0.2214 1.0242 0.101 Uiso 1 1 calc R P .
H49B H 0.8715 0.1842 1.0417 0.101 Uiso 1 1 calc R . .
H49C H 0.8246 0.1921 0.9704 0.101 Uiso 1 1 calc R . .
C50 C 0.8542(3) 0.4766(3) 1.12756(18) 0.0307(8) Uani 1 1 d . . .
C51 C 0.8268(4) 0.4637(4) 1.1875(2) 0.0504(13) Uani 1 1 d . O .
H51A H 0.8406 0.5160 1.2097 0.060 Uiso 1 1 calc R . .
H51B H 0.7546 0.4286 1.1753 0.060 Uiso 1 1 calc R . .
C52 C 0.8830(5) 0.4269(5) 1.2320(3) 0.076(2) Uani 1 1 d . . .
H52A H 0.8646 0.3728 1.2119 0.114 Uiso 1 1 calc R O .
H52B H 0.8663 0.4240 1.2705 0.114 Uiso 1 1 calc R . .
H52C H 0.9547 0.4598 1.2426 0.114 Uiso 1 1 calc R . .
C53 C 0.3256(3) 0.3683(2) 0.87247(16) 0.0194(6) Uani 1 1 d . . .
C54 C 0.2513(3) 0.2981(2) 0.82906(16) 0.0212(7) Uani 1 1 d . R .
C55 C 0.2276(3) 0.2230(2) 0.84786(18) 0.0244(7) Uani 1 1 d . . .
H55 H 0.1770 0.1762 0.8190 0.029 Uiso 1 1 calc R R .
C56 C 0.2778(3) 0.2160(2) 0.90913(17) 0.0243(7) Uani 1 1 d . D .
C57 C 0.3525(3) 0.2864(2) 0.95272(17) 0.0237(7) Uani 1 1 d . . .
C58 C 0.3751(3) 0.3623(2) 0.93395(17) 0.0222(7) Uani 1 1 d . N .
H58 H 0.4240 0.4094 0.9631 0.027 Uiso 1 1 calc R . .
C59 C 0.4982(3) 0.3260(2) 1.05345(18) 0.0281(8) Uani 1 1 d . . .
C60 C 0.5292(4) 0.3042(3) 1.1194(2) 0.0397(10) Uani 1 1 d . C .
H60A H 0.4692 0.2659 1.1272 0.048 Uiso 1 1 calc R B 1
H60B H 0.5618 0.3531 1.1518 0.048 Uiso 1 1 calc R B 1
C61 C 0.6022(7) 0.2661(5) 1.1245(4) 0.075(3) Uani 0.766(13) 1 d P C 1
H61A H 0.5653 0.2115 1.1004 0.112 Uiso 0.766(13) 1 calc PR C 1
H61B H 0.6333 0.2647 1.1687 0.112 Uiso 0.766(13) 1 calc PR C 1
H61C H 0.6538 0.2983 1.1076 0.112 Uiso 0.766(13) 1 calc PR C 1
C64A C 0.4382(9) 0.2230(6) 1.1305(10) 0.051(7) Uiso 0.234(13) 1 d PR C 2
C62 C 0.2213(3) 0.1105(2) 0.9742(2) 0.0330(9) Uani 1 1 d . D 2
C63 C 0.1824(4) 0.0200(3) 0.9753(2) 0.0482(12) Uani 1 1 d . D 2
H63A H 0.1316 -0.0101 0.9339 0.058 Uiso 1 1 calc R D 2
H63B H 0.2380 0.0054 0.9824 0.058 Uiso 1 1 calc R D 2
C64 C 0.1367(9) -0.0040(4) 1.0269(5) 0.135(4) Uani 1 1 d . D 2
H64A H 0.1837 0.0308 1.0671 0.203 Uiso 1 1 calc R D 2
H64B H 0.1226 -0.0598 1.0305 0.203 Uiso 1 1 calc R D 2
H64C H 0.0748 0.0015 1.0161 0.203 Uiso 1 1 calc R D 2
C65 C 0.2336(3) 0.0789(2) 0.62990(17) 0.0217(7) Uani 1 1 d . E 2
C66 C 0.3023(3) 0.0737(2) 0.60314(17) 0.0231(7) Uani 1 1 d . E 2
C67 C 0.3479(3) 0.0238(2) 0.62365(18) 0.0252(7) Uani 1 1 d . E 2
H67 H 0.3922 0.0194 0.6048 0.030 Uiso 1 1 calc R E 2
C68 C 0.3286(3) -0.0201(2) 0.67206(19) 0.0270(8) Uani 1 1 d . E 2
C69 C 0.2621(3) -0.0131(2) 0.70023(18) 0.0261(7) Uani 1 1 d . E 2
C70 C 0.2138(3) 0.0355(2) 0.67817(18) 0.0249(7) Uani 1 1 d . E 2
H70 H 0.1679 0.0389 0.6960 0.030 Uiso 1 1 calc R E 2
C71 C 0.2347(3) -0.0314(2) 0.8044(2) 0.0316(8) Uani 1 1 d . E 2
C72 C 0.2225(4) -0.0902(3) 0.8516(2) 0.0461(11) Uani 1 1 d . E 2
H72A H 0.2678 -0.0595 0.8940 0.055 Uiso 1 1 calc R E 2
H72B H 0.1537 -0.1106 0.8519 0.055 Uiso 1 1 calc R E 2
C73 C 0.2422(8) -0.1622(5) 0.8403(4) 0.097(3) Uani 1 1 d . E 2
H73A H 0.1952 -0.1955 0.7996 0.145 Uiso 1 1 calc R E 2
H73B H 0.2337 -0.1938 0.8738 0.145 Uiso 1 1 calc R E 2
H73C H 0.3104 -0.1435 0.8404 0.145 Uiso 1 1 calc R E 2
C74 C 0.3343(4) -0.1509(3) 0.6915(2) 0.0368(9) Uani 1 1 d . E 2
C75 C 0.4036(4) -0.1922(3) 0.6997(3) 0.0541(13) Uani 1 1 d . E 2
H75A H 0.4476 -0.1702 0.6748 0.065 Uiso 1 1 calc R E 2
H75B H 0.4462 -0.1799 0.7445 0.065 Uiso 1 1 calc R E 2
C76 C 0.3467(7) -0.2810(4) 0.6792(8) 0.198(8) Uani 1 1 d . E 2
H76A H 0.3057 -0.3034 0.7053 0.297 Uiso 1 1 calc R E 2
H76B H 0.3934 -0.3043 0.6839 0.297 Uiso 1 1 calc R E 2
H76C H 0.3039 -0.2934 0.6351 0.297 Uiso 1 1 calc R E 2
C100 C 0.4792(7) 0.2905(8) 0.7742(8) 0.189(7) Uani 1 1 d . F 2
H10A H 0.4660 0.2929 0.7289 0.227 Uiso 1 1 calc R F 2
H10B H 0.4407 0.3138 0.7881 0.227 Uiso 1 1 calc R F 2
C101 C 0.4366(7) 0.2025(7) 0.7805(6) 0.151(5) Uani 1 1 d . F 2
H10C H 0.3792 0.1886 0.7950 0.181 Uiso 1 1 calc R F 2
H10D H 0.4130 0.1686 0.7391 0.181 Uiso 1 1 calc R F 2
C102 C 0.5720(8) 0.3303(5) 0.8711(4) 0.109(3) Uani 1 1 d . F 2
H10E H 0.6338 0.3730 0.9017 0.130 Uiso 1 1 calc R F 2
H10F H 0.5148 0.3370 0.8754 0.130 Uiso 1 1 calc R F 2
C103 C 0.5643(15) 0.2561(8) 0.8836(6) 0.219(9) Uani 1 1 d . F 2
H10G H 0.5260 0.2397 0.9124 0.263 Uiso 1 1 calc R F 2
H10H H 0.6321 0.2622 0.9064 0.263 Uiso 1 1 calc R F 2
C104 C 0.6111(7) 0.2222(6) 0.8166(6) 0.117(3) Uani 1 1 d . F 2
H10I H 0.6636 0.2279 0.8564 0.140 Uiso 1 1 calc R F 2
H10J H 0.6096 0.1835 0.7850 0.140 Uiso 1 1 calc R F 2
C105 C 0.6398(9) 0.2979(7) 0.7963(6) 0.138(4) Uani 1 1 d . F 2
H10K H 0.6339 0.2904 0.7515 0.165 Uiso 1 1 calc R F 2
H10L H 0.7102 0.3336 0.8212 0.165 Uiso 1 1 calc R F 2
C201 C 0.9698(4) 0.2196(3) 0.5416(2) 0.0489(12) Uani 1 1 d . G 2
H201 H 0.9858 0.2730 0.5350 0.059 Uiso 1 1 calc R G 2
C202 C 0.9592(4) 0.1625(4) 0.4936(2) 0.0497(12) Uani 1 1 d . G 2
C203 C 0.9380(4) 0.0846(3) 0.5054(3) 0.0522(13) Uani 1 1 d . G 2
H203 H 0.9314 0.0461 0.4740 0.063 Uiso 1 1 calc R G 2
C204 C 0.9261(4) 0.0616(3) 0.5618(3) 0.0513(13) Uani 1 1 d . G 2
C205 C 0.9353(3) 0.1201(3) 0.6088(2) 0.0470(11) Uani 1 1 d . G 2
H205 H 0.9267 0.1052 0.6471 0.056 Uiso 1 1 calc R G 2
C206 C 0.9568(3) 0.1983(3) 0.5994(2) 0.0411(10) Uani 1 1 d . G 2
C207 C 0.9676(4) 0.2622(3) 0.6494(2) 0.0486(12) Uani 1 1 d . G 2
H20A H 0.9079 0.2710 0.6366 0.073 Uiso 1 1 calc R G 2
H20B H 1.0260 0.3123 0.6534 0.073 Uiso 1 1 calc R G 2
H20C H 0.9757 0.2437 0.6899 0.073 Uiso 1 1 calc R G 2
C208 C 0.9072(5) -0.0235(4) 0.5729(3) 0.0719(18) Uani 1 1 d . G 2
H20D H 0.8867 -0.0579 0.5328 0.108 Uiso 1 1 calc R G 2
H20E H 0.8545 -0.0446 0.5912 0.108 Uiso 1 1 calc R G 2
H20F H 0.9684 -0.0225 0.6018 0.108 Uiso 1 1 calc R G 2
C209 C 0.9696(5) 0.1847(4) 0.4302(3) 0.0664(16) Uani 1 1 d . G 2
H20G H 1.0077 0.1605 0.4178 0.100 Uiso 1 1 calc R G 2
H20H H 1.0044 0.2430 0.4346 0.100 Uiso 1 1 calc R G 2
H20I H 0.9034 0.1646 0.3981 0.100 Uiso 1 1 calc R G 2
C22B C 0.2612(4) 0.2838(3) 0.43105(19) 0.0402(10) Uani 1 1 d . H 2
H22C H 0.3275 0.2888 0.4358 0.060 Uiso 1 1 calc R H 2
H22D H 0.2462 0.3191 0.4028 0.060 Uiso 1 1 calc R H 2
H22E H 0.2116 0.2283 0.4133 0.060 Uiso 1 1 calc R H 2
C301 C 0.0626(3) 0.2388(2) 0.19324(19) 0.0310(8) Uani 1 1 d . I 2
H301 H 0.0715 0.2888 0.1807 0.037 Uiso 1 1 calc R I 2
C302 C 0.0728(3) 0.1825(2) 0.15630(19) 0.0304(8) Uani 1 1 d . I 2
C303 C 0.0578(3) 0.1076(3) 0.1754(2) 0.0340(9) Uani 1 1 d . I 2
H303 H 0.0642 0.0694 0.1508 0.041 Uiso 1 1 calc R I 2
C304 C 0.0336(3) 0.0882(3) 0.2300(2) 0.0364(9) Uani 1 1 d . I 2
C305 C 0.0257(3) 0.1466(3) 0.2664(2) 0.0365(9) Uani 1 1 d . I 2
H305 H 0.0109 0.1351 0.3037 0.044 Uiso 1 1 calc R I 2
C306 C 0.0395(3) 0.2220(3) 0.2485(2) 0.0344(9) Uani 1 1 d . I 2
C307 C 0.0314(4) 0.2858(3) 0.2891(3) 0.0505(12) Uani 1 1 d . I 2
H30A H 0.0949 0.3159 0.3235 0.076 Uiso 1 1 calc R I 2
H30B H -0.0213 0.2591 0.3066 0.076 Uiso 1 1 calc R I 2
H30C H 0.0156 0.3226 0.2629 0.076 Uiso 1 1 calc R I 2
C308 C 0.0160(5) 0.0065(3) 0.2486(3) 0.0593(15) Uani 1 1 d . I 2
H30D H -0.0530 -0.0223 0.2472 0.089 Uiso 1 1 calc R I 2
H30E H 0.0613 0.0138 0.2914 0.089 Uiso 1 1 calc R I 2
H30F H 0.0283 -0.0244 0.2193 0.089 Uiso 1 1 calc R I 2
C309 C 0.0988(4) 0.2014(3) 0.0963(2) 0.0436(11) Uani 1 1 d . I 2
H30G H 0.0387 0.1735 0.0592 0.065 Uiso 1 1 calc R I 2
H30H H 0.1486 0.1835 0.0948 0.065 Uiso 1 1 calc R I 2
H30I H 0.1256 0.2592 0.0968 0.065 Uiso 1 1 calc R I 2
C401 C 0.4370(7) -0.0282(6) 0.4944(3) 0.102(3) Uani 1 1 d . . 2
C402 C 0.3729(11) 0.0018(9) 0.4579(5) 0.071(4) Uani 0.50 1 d P J 2
C403 C 0.4299(12) 0.0744(12) 0.4389(6) 0.090(5) Uani 0.50 1 d P J 2
C404 C 0.5286(11) 0.1074(12) 0.4532(8) 0.100(7) Uani 0.50 1 d P . 2
C405 C 0.5932(12) 0.0936(8) 0.4810(6) 0.064(3) Uani 0.50 1 d P . 2
C406 C 0.6938(10) 0.1283(10) 0.4958(7) 0.092(5) Uani 0.50 1 d P K 2
C407 C 0.367(2) 0.1187(17) 0.4010(9) 0.153(11) Uani 0.50 1 d P . 2
C501 C 0.0553(12) 0.4559(12) 0.4079(5) 0.096(6) Uani 0.50 1 d P L 2
C502 C 0.0190(6) 0.4740(6) 0.4570(3) 0.091(3) Uani 1 1 d . . 2
C503 C 0.1097(11) 0.5667(10) 0.4680(6) 0.071(4) Uani 0.50 1 d P M 2
C504 C 0.0256(12) 0.5297(11) 0.4986(9) 0.085(6) Uani 0.50 1 d P . 2
C505 C 0.1287(10) 0.6257(10) 0.5131(6) 0.069(4) Uani 0.50 1 d P M 2
C506 C 0.2151(12) 0.7122(11) 0.5224(9) 0.102(6) Uani 0.50 1 d P M 2
C507 C 0.0696(9) 0.6132(8) 0.5525(6) 0.063(3) Uani 0.50 1 d P . 2
N1 N 0.2495(3) 0.13518(19) 0.92366(15) 0.0293(7) Uani 1 1 d . D 2
H1A H 0.2506 0.0996 0.8981 0.035 Uiso 1 1 calc R D 2
N2 N 0.4012(3) 0.28007(19) 1.01615(14) 0.0272(7) Uani 1 1 d . N 2
H2 H 0.3645 0.2426 1.0326 0.033 Uiso 1 1 calc R N 2
N3 N 0.7764(2) 0.4594(2) 1.07212(14) 0.0268(7) Uani 1 1 d . O 2
H3 H 0.7158 0.4322 1.0725 0.032 Uiso 1 1 calc R O 2
N4 N 0.8885(2) 0.41178(18) 1.01170(14) 0.0232(6) Uani 1 1 d . P 2
H4A H 0.9104 0.4193 1.0530 0.028 Uiso 1 1 calc R P 2
N5 N 0.8985(2) 0.23535(19) 0.83234(15) 0.0275(7) Uani 1 1 d . Q 2
H5 H 0.8972 0.2601 0.8653 0.033 Uiso 1 1 calc R Q 2
N6 N 0.7551(3) 0.0940(2) 0.73858(19) 0.0385(9) Uani 1 1 d . R 2
H6 H 0.8102 0.0898 0.7568 0.046 Uiso 1 1 calc R R 2
N7 N 0.3801(3) -0.0697(2) 0.69049(17) 0.0327(7) Uani 1 1 d . E 2
H7A H 0.4452 -0.0464 0.7019 0.039 Uiso 1 1 calc R E 2
N8 N 0.2436(3) -0.0578(2) 0.75008(17) 0.0321(7) Uani 1 1 d . E 2
H8A H 0.2374 -0.1068 0.7452 0.039 Uiso 1 1 calc R E 2
N10 N 0.5737(7) 0.3374(5) 0.8041(5) 0.129(3) Uani 1 1 d . F 2
N11 N 0.5154(9) 0.1871(5) 0.8267(6) 0.140(3) Uani 1 1 d . F 2
O2 O 0.82290(18) 0.40438(15) 0.68192(12) 0.0228(5) Uani 1 1 d . R 2
O3 O 0.83251(18) 0.57911(14) 0.85153(11) 0.0209(5) Uani 1 1 d . R 2
O4 O 0.70031(18) 0.60300(14) 0.90140(11) 0.0214(5) Uani 1 1 d . R 2
O5 O 0.34315(18) 0.44507(14) 0.85601(11) 0.0204(5) Uani 1 1 d . R 2
O6 O 0.19431(18) 0.30551(14) 0.76958(11) 0.0214(5) Uani 1 1 d . R 2
O7 O 0.17875(18) 0.12142(14) 0.60343(12) 0.0232(5) Uani 1 1 d . E 2
O8 O 0.31610(19) 0.11220(15) 0.55119(12) 0.0245(5) Uani 1 1 d . E 2
O9 O 0.5848(3) 0.0221(2) 0.6989(3) 0.0890(17) Uani 1 1 d . R 2
O10 O 0.9575(2) 0.15192(18) 0.79998(14) 0.0365(7) Uani 1 1 d . Q 2
O11 O 0.8812(2) 0.34002(17) 0.92352(13) 0.0331(6) Uani 1 1 d . P 2
O12 O 0.9426(2) 0.50138(19) 1.12988(12) 0.0342(6) Uani 1 1 d . O 2
O13 O 0.5600(2) 0.38081(18) 1.03627(13) 0.0329(6) Uani 1 1 d . N 2
O14 O 0.2275(3) 0.15770(19) 1.01780(16) 0.0443(8) Uani 1 1 d . D 2
O15 O 0.2355(2) 0.03507(17) 0.81567(14) 0.0383(7) Uani 1 1 d . E 2
O16 O 0.2453(3) -0.18833(18) 0.68653(18) 0.0465(8) Uani 1 1 d . E 2
O1 O 0.67320(19) 0.26898(15) 0.59438(11) 0.0248(5) Uani 1 1 d . R 2
CZ1 C 0.475(2) 0.0593(16) 0.9860(13) 0.147(8) Uiso 0.50 1 d P S 2
CZ2 C 0.5000 0.0000 1.0000 0.195(18) Uiso 0.50 2 d SP . 2
CZ3 C 0.4935(17) 0.0239(14) 0.8402(11) 0.126(7) Uiso 0.50 1 d P T 2
CZ4 C 0.441(2) 0.0368(19) 1.0434(15) 0.178(11) Uiso 0.50 1 d P S 2
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
C27 C1 C2 109.7(3) . . ?
C27 C1 C1A 113.3(3) . . ?
C2 C1 C1A 113.4(3) . . ?
C1B C1A C1 112.9(3) . . ?
C3 C2 C7 117.7(3) . . ?
C3 C2 C1 120.5(3) . . ?
C7 C2 C1 121.9(3) . . ?
C2 C3 C4 121.7(3) . . ?
C2 C3 O2 119.2(3) . . ?
C4 C3 O2 118.9(3) . . ?
C5 C4 C3 118.6(3) . . ?
C4 C5 C6 122.3(3) . . ?
C4 C5 O3 118.6(3) . . ?
C6 C5 O3 118.6(3) . . ?
C5 C6 C7 116.7(3) . . ?
C5 C6 C8 120.8(3) . . ?
C7 C6 C8 122.4(3) . . ?
C2 C7 C6 123.0(3) . . ?
C6 C8 C9 109.9(3) . . ?
C6 C8 C8A 113.2(3) . . ?
C9 C8 C8A 113.1(3) . . ?
C8B C8A C8 112.0(3) . . ?
C14 C9 C10 116.7(3) . . ?
C14 C9 C8 122.2(3) . . ?
C10 C9 C8 121.0(3) . . ?
C11 C10 C9 121.8(3) . . ?
C11 C10 O4 119.2(3) . . ?
C9 C10 O4 118.9(3) . . ?
C10 C11 C12 119.3(3) . . ?
C11 C12 C13 121.6(3) . . ?
C11 C12 O5 118.9(3) . . ?
C13 C12 O5 119.4(3) . . ?
C12 C13 C14 117.1(3) . . ?
C12 C13 C15 121.0(3) . . ?
C14 C13 C15 121.9(3) . . ?
C9 C14 C13 123.6(3) . . ?
C13 C15 C16 110.5(3) . . ?
C13 C15 C15A 112.4(3) . . ?
C16 C15 C15A 113.2(3) . . ?
C15B C15A C15 113.7(3) . . ?
C21 C16 C17 117.5(3) . . ?
C21 C16 C15 122.3(3) . . ?
C17 C16 C15 120.2(3) . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 O6 119.7(3) . . ?
C16 C17 O6 118.8(3) . . ?
C19 C18 C17 119.4(3) . . ?
C18 C19 C20 121.5(3) . . ?
C18 C19 O7 119.1(3) . . ?
C20 C19 O7 119.2(3) . . ?
C19 C20 C21 117.0(3) . . ?
C19 C20 C22 120.9(3) . . ?
C21 C20 C22 122.1(3) . . ?
C16 C21 C20 123.3(3) . . ?
C23 C22 C20 109.8(3) . . ?
C23 C22 C22A 112.6(3) . . ?
C20 C22 C22A 112.9(3) . . ?
C22B C22A C22 112.3(3) . . ?
C24 C23 C28 116.6(3) . . ?
C24 C23 C22 120.7(3) . . ?
C28 C23 C22 122.7(3) . . ?
C25 C24 C23 122.4(3) . . ?
C25 C24 O8 119.0(3) . . ?
C23 C24 O8 118.3(3) . . ?
C24 C25 C26 118.6(3) . . ?
C27 C26 C25 121.7(3) . . ?
C27 C26 O1 119.3(3) . . ?
C25 C26 O1 118.7(3) . . ?
C26 C27 C28 117.3(3) . . ?
C26 C27 C1 120.7(3) . . ?
C28 C27 C1 122.0(3) . . ?
C27 C28 C23 123.3(3) . . ?
C30 C29 O1 120.4(3) . . ?
C30 C29 C34 120.1(3) . . ?
O1 C29 C34 119.1(3) . . ?
C29 C30 C31 120.1(3) . . ?
C32 C31 C30 119.7(3) . . ?
C32 C31 N6 118.8(3) . . ?
C30 C31 N6 121.4(3) . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 N5 117.7(3) . . ?
C31 C32 N5 122.6(3) . . ?
C34 C33 C32 120.5(3) . . ?
C33 C34 O2 121.2(3) . . ?
C33 C34 C29 119.7(3) . . ?
O2 C34 C29 118.8(3) . . ?
O9 C35 N6 124.3(5) . . ?
O9 C35 C36A 117.2(6) . . ?
N6 C35 C36A 116.0(6) . . ?
O9 C35 C36B 123.0(6) . . ?
N6 C35 C36B 107.8(6) . . ?
C36A C35 C36B 40.0(6) . . ?
C37B C36A C35 118.7(14) . . ?
C37A C36B C35 118.9(11) . . ?
C407 C37A C36B 146(2) 2_656 . ?
O10 C38 N5 122.5(4) . . ?
O10 C38 C39 121.8(3) . . ?
N5 C38 C39 115.6(3) . . ?
C38 C39 C40 112.9(3) . . ?
C46 C41 O3 120.8(3) . . ?
C46 C41 C42 120.1(3) . . ?
O3 C41 C42 118.5(3) . . ?
C43 C42 C41 119.5(3) . . ?
C43 C42 O4 119.9(3) . . ?
C41 C42 O4 120.3(3) . . ?
C42 C43 C44 121.2(3) . . ?
C43 C44 C45 119.1(3) . . ?
C43 C44 N3 117.6(3) . . ?
C45 C44 N3 123.3(3) . . ?
C46 C45 C44 119.5(3) . . ?
C46 C45 N4 122.3(3) . . ?
C44 C45 N4 118.2(3) . . ?
C41 C46 C45 120.2(3) . . ?
O11 C47 N4 123.6(3) . . ?
O11 C47 C48 122.6(3) . . ?
N4 C47 C48 113.7(3) . . ?
C49 C48 C47 110.6(4) . . ?
O12 C50 N3 122.6(3) . . ?
O12 C50 C51 121.1(4) . . ?
N3 C50 C51 116.3(4) . . ?
C52 C51 C50 113.4(4) . . ?
C58 C53 C54 119.9(3) . . ?
C58 C53 O5 119.8(3) . . ?
C54 C53 O5 120.0(3) . . ?
C55 C54 C53 119.6(3) . . ?
C55 C54 O6 120.7(3) . . ?
C53 C54 O6 119.3(3) . . ?
C54 C55 C56 121.0(3) . . ?
C55 C56 C57 119.4(3) . . ?
C55 C56 N1 116.9(3) . . ?
C57 C56 N1 123.7(3) . . ?
C58 C57 C56 119.4(3) . . ?
C58 C57 N2 120.8(3) . . ?
C56 C57 N2 119.7(3) . . ?
C53 C58 C57 120.6(3) . . ?
O13 C59 N2 123.9(4) . . ?
O13 C59 C60 120.9(4) . . ?
N2 C59 C60 115.2(4) . . ?
C59 C60 C61 110.7(4) . . ?
C59 C60 C64A 113.3(8) . . ?
C61 C60 C64A 95.8(5) . . ?
O14 C62 N1 123.2(4) . . ?
O14 C62 C63 121.2(4) . . ?
N1 C62 C63 115.6(4) . . ?
C64 C63 C62 111.9(5) . . ?
C70 C65 O7 120.7(3) . . ?
C70 C65 C66 119.8(3) . . ?
O7 C65 C66 119.2(3) . . ?
C67 C66 O8 120.2(3) . . ?
C67 C66 C65 119.8(3) . . ?
O8 C66 C65 119.6(3) . . ?
C66 C67 C68 121.0(3) . . ?
C67 C68 C69 119.3(3) . . ?
C67 C68 N7 117.0(3) . . ?
C69 C68 N7 123.8(4) . . ?
C70 C69 C68 119.7(3) . . ?
C70 C69 N8 121.5(3) . . ?
C68 C69 N8 118.8(3) . . ?
C65 C70 C69 120.4(3) . . ?
O15 C71 N8 123.4(4) . . ?
O15 C71 C72 121.1(4) . . ?
N8 C71 C72 115.5(4) . . ?
C73 C72 C71 117.5(4) . . ?
O16 C74 N7 123.6(4) . . ?
O16 C74 C75 122.2(4) . . ?
N7 C74 C75 114.2(4) . . ?
C76 C75 C74 112.2(5) . . ?
N10 C100 C101 119.4(9) . . ?
N11 C101 C100 109.5(7) . . ?
C103 C102 N10 109.5(9) . . ?
C102 C103 N11 117.4(11) . . ?
C102 C103 C104 101.7(11) . . ?
N11 C103 C104 45.2(6) . . ?
C105 C104 N11 117.4(9) . . ?
C105 C104 C103 93.6(8) . . ?
N11 C104 C103 48.5(8) . . ?
C104 C105 N10 111.0(7) . . ?
C202 C201 C206 121.5(5) . . ?
C203 C202 C201 117.9(5) . . ?
C203 C202 C209 120.6(5) . . ?
C201 C202 C209 121.6(5) . . ?
C204 C203 C202 122.4(5) . . ?
C203 C204 C205 118.4(5) . . ?
C203 C204 C208 119.9(5) . . ?
C205 C204 C208 121.7(5) . . ?
C206 C205 C204 121.2(5) . . ?
C205 C206 C201 118.6(5) . . ?
C205 C206 C207 122.1(5) . . ?
C201 C206 C207 119.3(5) . . ?
C302 C301 C306 121.3(4) . . ?
C301 C302 C303 118.4(4) . . ?
C301 C302 C309 121.1(4) . . ?
C303 C302 C309 120.5(4) . . ?
C304 C303 C302 122.0(4) . . ?
C303 C304 C305 118.0(4) . . ?
C303 C304 C308 120.8(4) . . ?
C305 C304 C308 121.3(4) . . ?
C304 C305 C306 121.6(4) . . ?
C301 C306 C305 118.6(4) . . ?
C301 C306 C307 120.3(4) . . ?
C305 C306 C307 121.1(4) . . ?
C405 C401 C402 124.2(13) 2_656 . ?
C405 C401 C401 120.7(12) 2_656 2_656 ?
C402 C401 C401 115.1(12) . 2_656 ?
C405 C401 C404 31.1(8) 2_656 2_656 ?
C402 C401 C404 155.2(11) . 2_656 ?
C401 C401 C404 89.7(8) 2_656 2_656 ?
C401 C402 C403 110.0(13) . . ?
C404 C403 C402 124.5(19) . . ?
C404 C403 C407 120(2) . . ?
C402 C403 C407 115.2(17) . . ?
C405 C404 C403 137(2) . . ?
C405 C404 C401 36.1(11) . 2_656 ?
C403 C404 C401 100.7(15) . 2_656 ?
C404 C405 C401 112.8(17) . 2_656 ?
C404 C405 C406 136.2(19) . . ?
C401 C405 C406 110.9(17) 2_656 . ?
C37A C407 C403 121(2) 2_656 . ?
C504 C502 C504 47.1(14) . 2_566 ?
C504 C502 C501 147.0(14) . . ?
C504 C502 C501 165.7(15) 2_566 . ?
C504 C502 C507 115.4(11) . 2_566 ?
C504 C502 C507 69.2(10) 2_566 2_566 ?
C501 C502 C507 97.3(11) . 2_566 ?
C504 C502 C503 62.7(10) . . ?
C504 C502 C503 109.0(12) 2_566 . ?
C501 C502 C503 84.6(10) . . ?
C507 C502 C503 177.9(9) 2_566 . ?
C505 C503 C504 74.1(12) . . ?
C505 C503 C502 122.0(11) . . ?
C504 C503 C502 48.1(9) . . ?
C504 C504 C502 69(2) 2_566 . ?
C504 C504 C502 64(2) 2_566 2_566 ?
C502 C504 C502 132.9(14) . 2_566 ?
C504 C504 C503 137(3) 2_566 . ?
C502 C504 C503 69.2(13) . . ?
C502 C504 C503 156.1(18) 2_566 . ?
C504 C504 C507 125(3) 2_566 . ?
C502 C504 C507 163.0(14) . . ?
C502 C504 C507 61.5(11) 2_566 . ?
C503 C504 C507 95.2(12) . . ?
C504 C504 C505 165(2) 2_566 . ?
C502 C504 C505 115.8(14) . . ?
C502 C504 C505 109.8(16) 2_566 . ?
C503 C504 C505 46.8(8) . . ?
C507 C504 C505 48.4(8) . . ?
C503 C505 C507 121.8(15) . . ?
C503 C505 C506 120.6(12) . . ?
C507 C505 C506 117.6(14) . . ?
C503 C505 C504 59.1(12) . . ?
C507 C505 C504 62.7(11) . . ?
C506 C505 C504 176.1(11) . . ?
C505 C507 C502 118.0(12) . 2_566 ?
C505 C507 C504 68.9(11) . . ?
C502 C507 C504 49.3(8) 2_566 . ?
C62 N1 C56 125.1(3) . . ?
C59 N2 C57 127.2(3) . . ?
C50 N3 C44 124.9(3) . . ?
C47 N4 C45 127.7(3) . . ?
C38 N5 C32 125.5(3) . . ?
C35 N6 C31 127.1(4) . . ?
C74 N7 C68 125.2(3) . . ?
C71 N8 C69 126.9(3) . . ?
C100 N10 C102 97.2(10) . . ?
C100 N10 C105 111.6(11) . . ?
C102 N10 C105 104.6(8) . . ?
C104 N11 C101 113.3(9) . . ?
C104 N11 C103 86.3(11) . . ?
C101 N11 C103 105.3(9) . . ?
C34 O2 C3 116.9(2) . . ?
C41 O3 C5 119.3(2) . . ?
C42 O4 C10 115.1(2) . . ?
C53 O5 C12 116.2(2) . . ?
C54 O6 C17 117.2(2) . . ?
C65 O7 C19 117.3(2) . . ?
C66 O8 C24 116.5(3) . . ?
C29 O1 C26 116.2(3) . . ?
CZ2 CZ1 CZ4 78.2(18) . . ?
CZ1 CZ2 CZ1 180(2) 2_657 . ?
CZ1 CZ2 CZ4 56.2(14) 2_657 2_657 ?
CZ1 CZ2 CZ4 123.8(14) . 2_657 ?
CZ1 CZ2 CZ4 123.8(14) 2_657 . ?
CZ1 CZ2 CZ4 56.2(14) . . ?
CZ4 CZ2 CZ4 180.0(16) 2_657 . ?
CZ1 CZ4 CZ2 45.7(13) . . ?
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 C27 1.527(5) . ?
C1 C2 1.530(5) . ?
C1 C1A 1.532(5) . ?
C1A C1B 1.518(5) . ?
C2 C3 1.387(5) . ?
C2 C7 1.388(5) . ?
C3 C4 1.389(5) . ?
C3 O2 1.404(4) . ?
C4 C5 1.382(5) . ?
C5 C6 1.393(5) . ?
C5 O3 1.402(4) . ?
C6 C7 1.396(5) . ?
C6 C8 1.522(5) . ?
C8 C9 1.524(5) . ?
C8 C8A 1.542(5) . ?
C8A C8B 1.524(6) . ?
C9 C14 1.388(5) . ?
C9 C10 1.394(5) . ?
C10 C11 1.381(5) . ?
C10 O4 1.401(4) . ?
C11 C12 1.382(5) . ?
C12 C13 1.389(5) . ?
C12 O5 1.401(4) . ?
C13 C14 1.391(5) . ?
C13 C15 1.522(5) . ?
C15 C16 1.532(5) . ?
C15 C15A 1.533(5) . ?
C15A C15B 1.504(6) . ?
C16 C21 1.379(5) . ?
C16 C17 1.389(5) . ?
C17 C18 1.384(5) . ?
C17 O6 1.400(4) . ?
C18 C19 1.380(5) . ?
C19 C20 1.391(5) . ?
C19 O7 1.406(4) . ?
C20 C21 1.394(5) . ?
C20 C22 1.523(5) . ?
C22 C23 1.521(5) . ?
C22 C22A 1.538(5) . ?
C22A C22B 1.523(6) . ?
C23 C24 1.394(5) . ?
C23 C28 1.395(5) . ?
C24 C25 1.378(5) . ?
C24 O8 1.404(4) . ?
C25 C26 1.395(5) . ?
C26 C27 1.389(5) . ?
C26 O1 1.400(4) . ?
C27 C28 1.390(5) . ?
C29 C30 1.377(5) . ?
C29 O1 1.389(4) . ?
C29 C34 1.397(5) . ?
C30 C31 1.397(5) . ?
C31 C32 1.392(5) . ?
C31 N6 1.416(5) . ?
C32 C33 1.390(5) . ?
C32 N5 1.425(5) . ?
C33 C34 1.379(5) . ?
C34 O2 1.390(4) . ?
C35 O9 1.221(6) . ?
C35 N6 1.326(6) . ?
C35 C36A 1.612(11) . ?
C35 C36B 1.645(12) . ?
C36A C37B 1.43(4) . ?
C36B C37A 1.62(2) . ?
C37A C407 1.19(3) 2_656 ?
C38 O10 1.229(5) . ?
C38 N5 1.358(5) . ?
C38 C39 1.507(6) . ?
C39 C40 1.510(6) . ?
C41 C46 1.384(5) . ?
C41 O3 1.393(4) . ?
C41 C42 1.393(5) . ?
C42 C43 1.376(5) . ?
C42 O4 1.394(4) . ?
C43 C44 1.388(5) . ?
C44 C45 1.403(5) . ?
C44 N3 1.423(4) . ?
C45 C46 1.392(5) . ?
C45 N4 1.409(4) . ?
C47 O11 1.223(4) . ?
C47 N4 1.355(5) . ?
C47 C48 1.515(5) . ?
C48 C49 1.502(7) . ?
C50 O12 1.229(5) . ?
C50 N3 1.351(5) . ?
C50 C51 1.509(6) . ?
C51 C52 1.478(7) . ?
C53 C58 1.381(5) . ?
C53 C54 1.390(5) . ?
C53 O5 1.395(4) . ?
C54 C55 1.379(5) . ?
C54 O6 1.393(4) . ?
C55 C56 1.386(5) . ?
C56 C57 1.395(5) . ?
C56 N1 1.432(5) . ?
C57 C58 1.392(5) . ?
C57 N2 1.415(5) . ?
C59 O13 1.226(5) . ?
C59 N2 1.342(5) . ?
C59 C60 1.516(5) . ?
C60 C61 1.530(9) . ?
C60 C64A 1.653(10) . ?
C62 O14 1.232(5) . ?
C62 N1 1.347(5) . ?
C62 C63 1.510(6) . ?
C63 C64 1.504(9) . ?
C65 C70 1.383(5) . ?
C65 O7 1.391(4) . ?
C65 C66 1.393(5) . ?
C66 C67 1.376(5) . ?
C66 O8 1.392(4) . ?
C67 C68 1.389(5) . ?
C68 C69 1.396(5) . ?
C68 N7 1.428(5) . ?
C69 C70 1.392(5) . ?
C69 N8 1.421(5) . ?
C71 O15 1.228(5) . ?
C71 N8 1.352(5) . ?
C71 C72 1.516(6) . ?
C72 C73 1.498(7) . ?
C74 O16 1.220(5) . ?
C74 N7 1.357(5) . ?
C74 C75 1.516(6) . ?
C75 C76 1.465(8) . ?
C100 N10 1.284(12) . ?
C100 C101 1.493(15) . ?
C101 N11 1.468(13) . ?
C102 C103 1.355(14) . ?
C102 N10 1.505(12) . ?
C103 N11 1.517(15) . ?
C103 C104 2.020(19) . ?
C104 C105 1.401(12) . ?
C104 N11 1.436(12) . ?
C105 N10 1.515(12) . ?
C201 C202 1.393(7) . ?
C201 C206 1.398(7) . ?
C202 C203 1.373(8) . ?
C202 C209 1.511(8) . ?
C203 C204 1.372(8) . ?
C204 C205 1.404(7) . ?
C204 C208 1.501(8) . ?
C205 C206 1.364(7) . ?
C206 C207 1.509(6) . ?
C301 C302 1.386(6) . ?
C301 C306 1.386(6) . ?
C302 C303 1.390(6) . ?
C302 C309 1.513(6) . ?
C303 C304 1.386(6) . ?
C304 C305 1.387(6) . ?
C304 C308 1.496(6) . ?
C305 C306 1.394(6) . ?
C306 C307 1.521(6) . ?
C401 C405 1.293(16) 2_656 ?
C401 C402 1.386(15) . ?
C401 C401 1.71(2) 2_656 ?
C401 C404 2.02(3) 2_656 ?
C402 C403 1.41(2) . ?
C403 C404 1.31(2) . ?
C403 C407 1.58(3) . ?
C404 C405 1.13(2) . ?
C404 C401 2.02(3) 2_656 ?
C405 C401 1.293(16) 2_656 ?
C405 C406 1.335(19) . ?
C407 C37A 1.19(3) 2_656 ?
C501 C502 1.454(13) . ?
C502 C504 1.31(2) . ?
C502 C504 1.35(2) 2_566 ?
C502 C507 1.566(16) 2_566 ?
C502 C503 1.641(18) . ?
C503 C505 1.324(19) . ?
C503 C504 1.56(2) . ?
C504 C504 1.06(3) 2_566 ?
C504 C502 1.35(2) 2_566 ?
C504 C507 1.66(3) . ?
C504 C505 1.75(2) . ?
C505 C507 1.402(15) . ?
C505 C506 1.54(2) . ?
C507 C502 1.566(16) 2_566 ?
CZ1 CZ2 1.31(3) . ?
CZ1 CZ4 1.52(3) . ?
CZ2 CZ1 1.31(3) 2_657 ?
CZ2 CZ4 1.79(3) 2_657 ?
CZ2 CZ4 1.79(3) . ?
