#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/27/1502718.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_1502718
loop_
_publ_author_name
'Guerrero-Martínez, Andrés'
'Avila, David'
'Martínez-Casado, Francisco J'
'Ripmeester, John A.'
'Enright, Gary D.'
'De Cola, Luisa'
'Tardajos, Gloria'
_publ_section_title
;
 Solid crystal network of self-assembled cyclodextrin and nonionic
 surfactant pseudorotaxanes.
;
_journal_issue                   35
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              11489
_journal_page_last               11495
_journal_paper_doi               10.1021/jp105808j
_journal_volume                  114
_journal_year                    2010
_chemical_formula_sum            'C98.7 H140 O96.95'
_chemical_formula_weight         2877.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                102.720(14)
_cell_angle_beta                 102.012(12)
_cell_angle_gamma                104.309(15)
_cell_formula_units_Z            1
_cell_length_a                   15.419(4)
_cell_length_b                   15.464(5)
_cell_length_c                   15.612(4)
_cell_measurement_reflns_used    4210
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      20.87
_cell_measurement_theta_min      2.71
_cell_volume                     3380.1(17)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(1)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       ' φ & ω scans'
_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  0.1685
_diffrn_reflns_av_sigmaI/netI    0.1212
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33753
_diffrn_reflns_theta_full        19.78
_diffrn_reflns_theta_max         19.78
_diffrn_reflns_theta_min         1.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.9961
_exptl_absorpt_correction_T_min  0.9846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_coef       0.0026(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1771
_refine_ls_number_reflns         6036
_refine_ls_number_restraints     2162
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.0849
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1069P)²+20.2267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1986
_refine_ls_wR_factor_ref         0.2506
_reflns_number_gt                3823
_reflns_number_total             6036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp105808j_si_001.cif
_cod_data_source_block           jr84_0m
_cod_original_cell_volume        3380.3(16)
_cod_original_formula_sum        'C98.70 H140 O96.95'
_cod_database_code               1502718
loop_
_symmetry_equiv_pos_as_xyz
'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
C111 C -0.0905(9) 0.7968(8) 0.5010(8) 0.071(2) Uani 1 1 d DU . .
H111 H -0.1489 0.8139 0.4842 0.085 Uiso 1 1 calc R . .
C112 C -0.0921(8) 0.7501(10) 0.5770(8) 0.071(2) Uani 1 1 d DU . .
H112 H -0.1494 0.6949 0.5555 0.085 Uiso 1 1 calc R . .
O112 O -0.0960(10) 0.8098(10) 0.6590(10) 0.064(4) Uani 1 1 d DU . .
H11A H -0.1352 0.7800 0.6805 0.095 Uiso 1 1 calc R . .
C113 C -0.0082(9) 0.7147(9) 0.5945(7) 0.070(3) Uani 1 1 d DU . .
H113 H 0.0501 0.7688 0.6200 0.084 Uiso 1 1 calc R . .
O113 O -0.0139(12) 0.6600(10) 0.6561(11) 0.069(4) Uani 1 1 d DU . .
H11B H 0.0020 0.6951 0.7098 0.103 Uiso 1 1 calc R . .
C114 C -0.0035(8) 0.6519(9) 0.5072(7) 0.070(2) Uani 1 1 d DU . .
H114 H -0.0586 0.5944 0.4856 0.084 Uiso 1 1 calc R . .
O114 O 0.0797(8) 0.6265(7) 0.5279(14) 0.069(2) Uani 1 1 d DU . .
C115 C -0.0037(9) 0.7009(9) 0.4327(7) 0.072(2) Uani 1 1 d DU . .
H115 H 0.0578 0.7489 0.4449 0.086 Uiso 1 1 calc R . .
O115 O -0.0774(9) 0.7405(10) 0.4227(10) 0.071(3) Uani 1 1 d DU . .
C116 C -0.0294(17) 0.6304(10) 0.3393(8) 0.076(3) Uani 1 1 d DU . .
H11C H 0.0054 0.5848 0.3433 0.091 Uiso 1 1 calc R . .
H11D H -0.0967 0.5961 0.3210 0.091 Uiso 1 1 calc R . .
O116 O -0.0086(13) 0.6741(12) 0.2721(10) 0.094(5) Uani 1 1 d DU . .
H116 H -0.0500 0.6467 0.2223 0.140 Uiso 1 1 calc R . .
C121 C 0.0742(9) 0.5306(8) 0.5014(8) 0.068(2) Uani 1 1 d DU . .
H121 H 0.0075 0.4914 0.4835 0.082 Uiso 1 1 calc R . .
C122 C 0.1278(7) 0.5111(12) 0.5839(8) 0.067(3) Uani 1 1 d DU . .
H122 H 0.1245 0.4439 0.5697 0.080 Uiso 1 1 calc R . .
O122 O 0.0853(10) 0.5339(11) 0.6543(10) 0.065(4) Uani 1 1 d DU . .
H12A H 0.0636 0.5776 0.6481 0.097 Uiso 1 1 calc R . .
C123 C 0.2288(7) 0.5726(11) 0.6123(7) 0.066(3) Uani 1 1 d DU . .
H123 H 0.2312 0.6395 0.6291 0.080 Uiso 1 1 calc R . .
O123 O 0.2837(10) 0.5545(11) 0.6871(11) 0.064(4) Uani 1 1 d DU . .
H12B H 0.2703 0.5763 0.7351 0.096 Uiso 1 1 calc R . .
C124 C 0.2699(7) 0.5524(11) 0.5325(7) 0.068(2) Uani 1 1 d DU . .
H124 H 0.2725 0.4869 0.5205 0.081 Uiso 1 1 calc R . .
O124 O 0.3623(7) 0.6137(9) 0.5561(13) 0.069(2) Uani 1 1 d DU . .
C125 C 0.2088(7) 0.5612(12) 0.4469(8) 0.068(2) Uani 1 1 d DU . .
H125 H 0.2130 0.6281 0.4540 0.081 Uiso 1 1 calc R . .
O125 O 0.1139(8) 0.5070(10) 0.4284(10) 0.068(3) Uani 1 1 d DU . .
C126 C 0.2389(14) 0.5233(8) 0.3632(10) 0.069(3) Uani 1 1 d DU . .
H12C H 0.1966 0.5275 0.3082 0.083 Uiso 1 1 calc R . .
H12D H 0.3025 0.5625 0.3694 0.083 Uiso 1 1 calc R . .
O126 O 0.2384(12) 0.4294(8) 0.3509(14) 0.069(4) Uani 1 1 d DU . .
H126 H 0.2389 0.4063 0.2970 0.104 Uiso 1 1 calc R . .
C131 C 0.4343(8) 0.5738(11) 0.5418(8) 0.072(2) Uani 1 1 d DU . .
H131 H 0.4101 0.5045 0.5275 0.086 Uiso 1 1 calc R . .
C132 C 0.5120(11) 0.6129(8) 0.6306(8) 0.072(3) Uani 1 1 d DU . .
H132 H 0.5645 0.5873 0.6236 0.087 Uiso 1 1 calc R . .
O132 O 0.4771(11) 0.5858(11) 0.7006(11) 0.066(4) Uani 1 1 d DU . .
H13A H 0.4338 0.6082 0.7073 0.099 Uiso 1 1 calc R . .
C133 C 0.5472(11) 0.7189(8) 0.6546(7) 0.074(3) Uani 1 1 d DU . .
H133 H 0.4956 0.7453 0.6638 0.089 Uiso 1 1 calc R . .
O133 O 0.6225(11) 0.7544(13) 0.7357(11) 0.078(5) Uani 1 1 d DU . .
H13B H 0.6086 0.7896 0.7762 0.117 Uiso 1 1 calc R . .
C134 C 0.5805(11) 0.7448(8) 0.5759(7) 0.075(2) Uani 1 1 d DU . .
H134 H 0.6345 0.7209 0.5718 0.090 Uiso 1 1 calc R . .
O134 O 0.6153(8) 0.8434(8) 0.6026(13) 0.073(3) Uani 1 1 d DU . .
C135 C 0.5055(10) 0.6962(8) 0.4863(7) 0.078(2) Uani 1 1 d DU . .
H135 H 0.4521 0.7213 0.4906 0.093 Uiso 1 1 calc R . .
O135 O 0.4703(12) 0.5979(8) 0.4706(11) 0.076(3) Uani 1 1 d DU . .
C136 C 0.5369(9) 0.7196(15) 0.4060(10) 0.083(3) Uani 1 1 d DU . .
H13C H 0.4884 0.6819 0.3485 0.099 Uiso 1 1 calc R . .
H13D H 0.5442 0.7861 0.4110 0.099 Uiso 1 1 calc R . .
O136 O 0.6221(10) 0.7023(15) 0.4029(15) 0.099(5) Uani 1 1 d DU . .
H136 H 0.6375 0.7156 0.3577 0.148 Uiso 1 1 calc R . .
C141 C 0.7080(9) 0.8825(9) 0.5993(7) 0.073(2) Uani 1 1 d DU . .
H141 H 0.7390 0.8328 0.5908 0.088 Uiso 1 1 calc R . .
C142 C 0.7569(11) 0.9536(8) 0.6920(8) 0.071(3) Uani 1 1 d DU . .
H142 H 0.8227 0.9823 0.6923 0.086 Uiso 1 1 calc R . .
O142 O 0.7602(12) 0.9100(11) 0.7632(11) 0.072(4) Uani 1 1 d DU . .
H14A H 0.8159 0.9213 0.7925 0.108 Uiso 1 1 calc R . .
C143 C 0.7123(12) 1.0312(8) 0.7052(7) 0.070(3) Uani 1 1 d DU . .
H143 H 0.6464 1.0043 0.7057 0.085 Uiso 1 1 calc R . .
O143 O 0.7620(10) 1.0984(10) 0.7904(10) 0.067(4) Uani 1 1 d DU . .
H14B H 0.7425 1.0812 0.8322 0.100 Uiso 1 1 calc R . .
C144 C 0.7122(10) 1.0745(8) 0.6264(7) 0.072(2) Uani 1 1 d DU . .
H144 H 0.7772 1.1103 0.6301 0.087 Uiso 1 1 calc R . .
O144 O 0.6591(9) 1.1363(7) 0.6440(13) 0.073(3) Uani 1 1 d DU . .
C145 C 0.6691(11) 0.9982(8) 0.5360(8) 0.077(2) Uani 1 1 d DU . .
H145 H 0.6003 0.9738 0.5265 0.092 Uiso 1 1 calc R . .
O145 O 0.7064(11) 0.9226(9) 0.5257(11) 0.077(3) Uani 1 1 d DU . .
C146 C 0.6872(9) 1.0338(16) 0.4559(10) 0.079(3) Uani 1 1 d DU . .
H14C H 0.6535 0.9841 0.3979 0.094 Uiso 1 1 calc R . .
H14D H 0.6632 1.0874 0.4548 0.094 Uiso 1 1 calc R . .
O146 O 0.7838(9) 1.0617(13) 0.4625(15) 0.087(5) Uani 1 1 d DU . .
H146 H 0.7915 1.0456 0.4103 0.131 Uiso 1 1 calc R . .
C151 C 0.6926(11) 1.2283(8) 0.6375(8) 0.075(2) Uani 1 1 d DU . .
H151 H 0.7588 1.2380 0.6361 0.090 Uiso 1 1 calc R . .
C152 C 0.6955(7) 1.2959(12) 0.7257(8) 0.074(3) Uani 1 1 d DU . .
H152 H 0.7316 1.3599 0.7273 0.089 Uiso 1 1 calc R . .
O152 O 0.7410(11) 1.2742(11) 0.8033(11) 0.074(4) Uani 1 1 d DU . .
H15A H 0.7617 1.3221 0.8484 0.110 Uiso 1 1 calc R . .
C153 C 0.5966(8) 1.2955(13) 0.7264(7) 0.072(3) Uani 1 1 d DU . .
H153 H 0.5645 1.2319 0.7291 0.087 Uiso 1 1 calc R . .
O153 O 0.5964(12) 1.3581(10) 0.8081(10) 0.073(5) Uani 1 1 d DU . .
H15B H 0.6184 1.3413 0.8533 0.109 Uiso 1 1 calc R . .
C154 C 0.5458(7) 1.3026(11) 0.6350(7) 0.073(2) Uani 1 1 d DU . .
H154 H 0.5712 1.3660 0.6281 0.088 Uiso 1 1 calc R . .
O154 O 0.4511(7) 1.2842(8) 0.6347(14) 0.069(2) Uani 1 1 d DU . .
C155 C 0.5508(8) 1.2277(10) 0.5567(7) 0.080(2) Uani 1 1 d DU . .
H155 H 0.5242 1.1645 0.5635 0.096 Uiso 1 1 calc R . .
O155 O 0.6459(8) 1.2434(11) 0.5564(10) 0.076(3) Uani 1 1 d DU . .
C156 C 0.4999(17) 1.2350(9) 0.4655(9) 0.088(3) Uani 1 1 d DU . .
H15C H 0.5141 1.1944 0.4153 0.105 Uiso 1 1 calc R . .
H15D H 0.4319 1.2137 0.4571 0.105 Uiso 1 1 calc R . .
O156 O 0.5282(15) 1.3290(10) 0.4627(15) 0.113(6) Uani 1 1 d DU . .
H156 H 0.5865 1.3509 0.4819 0.170 Uiso 1 1 calc R . .
C161 C 0.4106(8) 1.3568(10) 0.6303(8) 0.067(2) Uani 1 1 d DU . .
H161 H 0.4604 1.4154 0.6373 0.080 Uiso 1 1 calc R . .
C162 C 0.3642(8) 1.3726(10) 0.7065(8) 0.066(3) Uani 1 1 d DU . .
H162 H 0.3375 1.4248 0.7024 0.079 Uiso 1 1 calc R . .
O162 O 0.4311(11) 1.4000(13) 0.7927(10) 0.079(5) Uani 1 1 d DU . .
H16A H 0.4130 1.4318 0.8322 0.119 Uiso 1 1 calc R . .
C163 C 0.2845(8) 1.2864(11) 0.6944(7) 0.065(3) Uani 1 1 d DU . .
H163 H 0.3103 1.2335 0.6975 0.079 Uiso 1 1 calc R . .
O163 O 0.2453(10) 1.3048(11) 0.7683(10) 0.067(4) Uani 1 1 d DU . .
H16B H 0.2882 1.3302 0.8173 0.100 Uiso 1 1 calc R . .
C164 C 0.2165(8) 1.2621(9) 0.6001(7) 0.063(2) Uani 1 1 d DU . .
H164 H 0.1811 1.3078 0.5956 0.076 Uiso 1 1 calc R . .
O164 O 0.1571(7) 1.1703(8) 0.5843(13) 0.063(2) Uani 1 1 d DU . .
C165 C 0.2678(9) 1.2508(11) 0.5272(7) 0.067(2) Uani 1 1 d DU . .
H165 H 0.2919 1.1966 0.5282 0.080 Uiso 1 1 calc R . .
O165 O 0.3446(9) 1.3311(9) 0.5439(9) 0.066(3) Uani 1 1 d DU . .
C166 C 0.2084(11) 1.2346(11) 0.4316(9) 0.068(3) Uani 1 1 d DU . .
H16C H 0.2478 1.2339 0.3890 0.082 Uiso 1 1 calc R . .
H16D H 0.1600 1.1732 0.4121 0.082 Uiso 1 1 calc R . .
O166 O 0.1652(11) 1.3053(10) 0.4279(15) 0.078(5) Uani 1 1 d DU . .
H166 H 0.1679 1.3343 0.4812 0.117 Uiso 1 1 calc R . .
C171 C 0.0608(8) 1.1607(10) 0.5578(8) 0.066(2) Uani 1 1 d DU . .
H171 H 0.0519 1.2216 0.5534 0.079 Uiso 1 1 calc R . .
C172 C 0.0159(13) 1.1286(7) 0.6276(8) 0.066(3) Uani 1 1 d DU . .
H172 H -0.0502 1.1291 0.6101 0.079 Uiso 1 1 calc R . .
O172 O 0.0582(11) 1.1907(10) 0.7165(9) 0.067(4) Uani 1 1 d DU . .
H17A H 0.0620 1.2454 0.7147 0.100 Uiso 1 1 calc R . .
C173 C 0.0126(13) 1.0294(7) 0.6251(7) 0.066(3) Uani 1 1 d DU . .
H173 H 0.0796 1.0316 0.6393 0.079 Uiso 1 1 calc R . .
O173 O -0.0186(11) 0.9980(11) 0.6952(10) 0.070(4) Uani 1 1 d DU . .
H17B H 0.0271 1.0106 0.7409 0.105 Uiso 1 1 calc R . .
C174 C -0.0298(11) 0.9633(7) 0.5294(7) 0.067(2) Uani 1 1 d DU . .
H174 H -0.0982 0.9538 0.5079 0.081 Uiso 1 1 calc R . .
O174 O -0.0114(9) 0.8782(7) 0.5345(13) 0.067(2) Uani 1 1 d DU . .
C175 C 0.0212(12) 0.9997(8) 0.4649(8) 0.070(2) Uani 1 1 d DU . .
H175 H 0.0877 1.0008 0.4823 0.084 Uiso 1 1 calc R . .
O175 O 0.0152(11) 1.0914(8) 0.4731(10) 0.067(3) Uani 1 1 d DU . .
C176 C -0.0261(9) 0.9445(16) 0.3662(9) 0.079(3) Uani 1 1 d DU . .
H17C H 0.0119 0.9695 0.3282 0.094 Uiso 1 1 calc R . .
H17D H -0.0264 0.8792 0.3594 0.094 Uiso 1 1 calc R . .
O176 O -0.1183(10) 0.9440(14) 0.3310(17) 0.098(5) Uani 1 1 d DU . .
H176 H -0.1223 0.9619 0.2837 0.146 Uiso 1 1 calc R . .
C211 C -0.0269(8) -0.0581(8) 0.0045(8) 0.063(2) Uani 1 1 d DU . .
H211 H -0.0876 -0.1065 -0.0060 0.076 Uiso 1 1 calc R . .
C212 C -0.0311(10) -0.0106(9) -0.0707(8) 0.062(3) Uani 1 1 d DU . .
H212 H -0.0797 0.0216 -0.0680 0.074 Uiso 1 1 calc R . .
O212 O -0.0604(11) -0.0778(10) -0.1575(10) 0.064(4) Uani 1 1 d DU . .
H21A H -0.0641 -0.0509 -0.1987 0.097 Uiso 1 1 calc R . .
C213 C 0.0606(11) 0.0637(8) -0.0533(7) 0.062(3) Uani 1 1 d DU . .
H213 H 0.1099 0.0323 -0.0562 0.075 Uiso 1 1 calc R . .
O213 O 0.0558(11) 0.1103(11) -0.1222(10) 0.067(4) Uani 1 1 d DU . .
H21B H 0.0750 0.1681 -0.0976 0.100 Uiso 1 1 calc R . .
C214 C 0.0876(9) 0.1317(8) 0.0410(7) 0.061(2) Uani 1 1 d DU . .
H214 H 0.0414 0.1670 0.0418 0.073 Uiso 1 1 calc R . .
O214 O 0.1766(8) 0.1965(7) 0.0555(14) 0.064(2) Uani 1 1 d DU . .
C215 C 0.0835(10) 0.0808(9) 0.1139(7) 0.065(2) Uani 1 1 d DU . .
H215 H 0.1357 0.0531 0.1219 0.078 Uiso 1 1 calc R . .
O215 O -0.0033(9) 0.0098(9) 0.0902(9) 0.064(2) Uani 1 1 d DU . .
C216 C 0.0904(10) 0.1484(12) 0.2040(9) 0.066(3) Uani 1 1 d DU . .
H21C H 0.0889 0.1141 0.2506 0.079 Uiso 1 1 calc R . .
H21D H 0.1516 0.1971 0.2239 0.079 Uiso 1 1 calc R . .
O216 O 0.0200(10) 0.1930(11) 0.2030(15) 0.071(4) Uani 1 1 d DU . .
H216 H 0.0038 0.2019 0.1516 0.107 Uiso 1 1 calc R . .
C221 C 0.1906(10) 0.2943(8) 0.0852(8) 0.066(2) Uani 1 1 d DU . .
H221 H 0.1294 0.3046 0.0870 0.079 Uiso 1 1 calc R . .
C222 C 0.2230(7) 0.3315(13) 0.0110(8) 0.066(3) Uani 1 1 d DU . .
H222 H 0.2283 0.3993 0.0264 0.079 Uiso 1 1 calc R . .
O222 O 0.1551(11) 0.2869(12) -0.0742(10) 0.074(5) Uani 1 1 d DU . .
H22A H 0.1701 0.3124 -0.1135 0.111 Uiso 1 1 calc R . .
C223 C 0.3196(7) 0.3236(11) 0.0135(7) 0.065(3) Uani 1 1 d DU . .
H223 H 0.3158 0.2566 -0.0079 0.078 Uiso 1 1 calc R . .
O223 O 0.3493(11) 0.3707(11) -0.0487(11) 0.069(4) Uani 1 1 d DU . .
H22B H 0.3906 0.3512 -0.0665 0.103 Uiso 1 1 calc R . .
C224 C 0.3847(6) 0.3671(12) 0.1092(7) 0.067(2) Uani 1 1 d DU . .
H224 H 0.3903 0.4349 0.1251 0.080 Uiso 1 1 calc R . .
O224 O 0.4744(7) 0.3612(8) 0.1056(13) 0.066(2) Uani 1 1 d DU . .
C225 C 0.3452(7) 0.3294(13) 0.1794(8) 0.072(2) Uani 1 1 d DU . .
H225 H 0.3437 0.2628 0.1677 0.087 Uiso 1 1 calc R . .
O225 O 0.2528(8) 0.3327(11) 0.1742(10) 0.068(3) Uani 1 1 d DU . .
C226 C 0.4075(16) 0.3819(10) 0.2755(9) 0.082(3) Uani 1 1 d DU . .
H22C H 0.3803 0.3599 0.3219 0.098 Uiso 1 1 calc R . .
H22D H 0.4704 0.3747 0.2832 0.098 Uiso 1 1 calc R . .
O226 O 0.4105(16) 0.4757(11) 0.2820(18) 0.113(6) Uani 1 1 d DU . .
H226 H 0.3912 0.4809 0.2295 0.169 Uiso 1 1 calc R . .
C231 C 0.5527(8) 0.4419(10) 0.1451(8) 0.067(2) Uani 1 1 d DU . .
H231 H 0.5311 0.4980 0.1593 0.081 Uiso 1 1 calc R . .
C232 C 0.6029(9) 0.4470(9) 0.0717(8) 0.065(3) Uani 1 1 d DU . .
H232 H 0.6595 0.5029 0.0972 0.078 Uiso 1 1 calc R . .
O232 O 0.5453(10) 0.4601(10) -0.0046(11) 0.069(4) Uani 1 1 d DU . .
H23A H 0.5309 0.4130 -0.0498 0.103 Uiso 1 1 calc R . .
C233 C 0.6354(9) 0.3615(9) 0.0481(7) 0.063(3) Uani 1 1 d DU . .
H233 H 0.5803 0.3042 0.0206 0.076 Uiso 1 1 calc R . .
O233 O 0.6907(10) 0.3705(10) -0.0139(11) 0.060(4) Uani 1 1 d DU . .
H23B H 0.6566 0.3661 -0.0653 0.089 Uiso 1 1 calc R . .
C234 C 0.6960(9) 0.3544(8) 0.1354(7) 0.063(2) Uani 1 1 d DU . .
H234 H 0.7567 0.4055 0.1573 0.076 Uiso 1 1 calc R . .
O234 O 0.7107(7) 0.2658(8) 0.1120(14) 0.060(2) Uani 1 1 d DU . .
C235 C 0.6438(9) 0.3592(10) 0.2084(8) 0.067(2) Uani 1 1 d DU . .
H235 H 0.5883 0.3021 0.1854 0.080 Uiso 1 1 calc R . .
O235 O 0.6086(10) 0.4358(9) 0.2266(10) 0.066(3) Uani 1 1 d DU . .
C236 C 0.7021(12) 0.3521(11) 0.2965(9) 0.071(3) Uani 1 1 d DU . .
H23C H 0.6610 0.3348 0.3350 0.085 Uiso 1 1 calc R . .
H23D H 0.7306 0.3019 0.2817 0.085 Uiso 1 1 calc R . .
O236 O 0.7737(12) 0.4368(10) 0.3468(14) 0.086(5) Uani 1 1 d DU . .
H236 H 0.8067 0.4288 0.3927 0.129 Uiso 1 1 calc R . .
C241 C 0.8038(8) 0.2611(9) 0.1347(7) 0.058(2) Uani 1 1 d DU . .
H241 H 0.8487 0.3252 0.1518 0.070 Uiso 1 1 calc R . .
C242 C 0.8117(12) 0.2032(7) 0.0465(8) 0.058(3) Uani 1 1 d DU . .
H242 H 0.8775 0.2019 0.0612 0.070 Uiso 1 1 calc R . .
O242 O 0.8030(10) 0.2424(10) -0.0278(10) 0.058(4) Uani 1 1 d DU . .
H24A H 0.8551 0.2594 -0.0377 0.087 Uiso 1 1 calc R . .
C243 C 0.7534(11) 0.1018(7) 0.0233(7) 0.059(3) Uani 1 1 d DU . .
H243 H 0.6858 0.0969 0.0069 0.071 Uiso 1 1 calc R . .
O243 O 0.7730(10) 0.0465(10) -0.0509(11) 0.061(4) Uani 1 1 d DU . .
H24B H 0.7616 0.0664 -0.0966 0.091 Uiso 1 1 calc R . .
C244 C 0.7768(10) 0.0658(7) 0.1059(7) 0.057(2) Uani 1 1 d DU . .
H244 H 0.8416 0.0615 0.1190 0.068 Uiso 1 1 calc R . .
O244 O 0.7096(8) -0.0228(6) 0.0827(13) 0.056(2) Uani 1 1 d DU . .
C245 C 0.7616(11) 0.1284(7) 0.1873(7) 0.056(2) Uani 1 1 d DU . .
H245 H 0.6949 0.1266 0.1754 0.068 Uiso 1 1 calc R . .
O245 O 0.8209(9) 0.2215(8) 0.2082(10) 0.055(2) Uani 1 1 d DU . .
C246 C 0.7935(8) 0.1059(14) 0.2757(9) 0.059(3) Uani 1 1 d DU . .
H24C H 0.7901 0.1539 0.3275 0.070 Uiso 1 1 calc R . .
H24D H 0.7522 0.0448 0.2739 0.070 Uiso 1 1 calc R . .
O246 O 0.8864(8) 0.1030(10) 0.2883(14) 0.059(4) Uani 1 1 d DU . .
H246 H 0.9189 0.1370 0.3406 0.089 Uiso 1 1 calc R . .
C251 C 0.7483(10) -0.0957(8) 0.0933(8) 0.060(2) Uani 1 1 d DU . .
H251 H 0.8178 -0.0709 0.1120 0.072 Uiso 1 1 calc R . .
C252 C 0.7148(8) -0.1718(11) 0.0033(8) 0.061(3) Uani 1 1 d DU . .
H252 H 0.7453 -0.2205 0.0116 0.074 Uiso 1 1 calc R . .
O252 O 0.7411(10) -0.1387(10) -0.0680(10) 0.056(4) Uani 1 1 d DU . .
H25A H 0.7522 -0.1809 -0.1040 0.085 Uiso 1 1 calc R . .
C253 C 0.6102(8) -0.2181(11) -0.0241(7) 0.066(3) Uani 1 1 d DU . .
H253 H 0.5794 -0.1703 -0.0356 0.079 Uiso 1 1 calc R . .
O253 O 0.5805(12) -0.2924(10) -0.1064(10) 0.067(4) Uani 1 1 d DU . .
H25B H 0.5783 -0.2706 -0.1512 0.101 Uiso 1 1 calc R . .
C254 C 0.5825(8) -0.2489(10) 0.0549(7) 0.068(2) Uani 1 1 d DU . .
H254 H 0.6071 -0.3010 0.0649 0.081 Uiso 1 1 calc R . .
O254 O 0.4837(8) -0.2784(8) 0.0329(14) 0.068(2) Uani 1 1 d DU . .
C255 C 0.6193(8) -0.1673(11) 0.1412(8) 0.069(2) Uani 1 1 d DU . .
H255 H 0.5898 -0.1173 0.1354 0.082 Uiso 1 1 calc R . .
O255 O 0.7176(8) -0.1334(11) 0.1604(11) 0.065(3) Uani 1 1 d DU . .
C256 C 0.6095(13) -0.1984(11) 0.2252(10) 0.074(3) Uani 1 1 d DU . .
H25C H 0.6443 -0.1455 0.2804 0.088 Uiso 1 1 calc R . .
H25D H 0.5430 -0.2154 0.2243 0.088 Uiso 1 1 calc R . .
O256 O 0.6424(14) -0.2752(11) 0.2316(17) 0.094(5) Uani 1 1 d DU . .
H256 H 0.6506 -0.2994 0.1814 0.140 Uiso 1 1 calc R . .
C261 C 0.4352(9) -0.3703(9) 0.0310(7) 0.069(2) Uani 1 1 d DU . .
H261 H 0.4819 -0.4047 0.0398 0.083 Uiso 1 1 calc R . .
C262 C 0.3650(7) -0.4210(11) -0.0618(8) 0.070(3) Uani 1 1 d DU . .
H262 H 0.3343 -0.4863 -0.0625 0.083 Uiso 1 1 calc R . .
O262 O 0.4150(10) -0.4237(12) -0.1292(11) 0.068(4) Uani 1 1 d DU . .
H26A H 0.3774 -0.4509 -0.1813 0.102 Uiso 1 1 calc R . .
C263 C 0.2909(8) -0.3721(12) -0.0761(7) 0.069(3) Uani 1 1 d DU . .
H263 H 0.3206 -0.3081 -0.0793 0.083 Uiso 1 1 calc R . .
O263 O 0.2188(10) -0.4217(11) -0.1579(10) 0.066(4) Uani 1 1 d DU . .
H26B H 0.2247 -0.3938 -0.1979 0.099 Uiso 1 1 calc R . .
C264 C 0.2478(7) -0.3648(11) 0.0036(7) 0.070(2) Uani 1 1 d DU . .
H264 H 0.2120 -0.4292 0.0009 0.084 Uiso 1 1 calc R . .
O264 O 0.1846(7) -0.3116(9) -0.0022(14) 0.071(3) Uani 1 1 d DU . .
C265 C 0.3226(8) -0.3239(12) 0.0946(8) 0.073(2) Uani 1 1 d DU . .
H265 H 0.3530 -0.2571 0.1001 0.088 Uiso 1 1 calc R . .
O265 O 0.3942(9) -0.3674(10) 0.1045(10) 0.070(3) Uani 1 1 d DU . .
C266 C 0.2785(15) -0.3259(9) 0.1732(10) 0.080(3) Uani 1 1 d DU . .
H26C H 0.3262 -0.2927 0.2324 0.096 Uiso 1 1 calc R . .
H26D H 0.2295 -0.2947 0.1678 0.096 Uiso 1 1 calc R . .
O266 O 0.2391(15) -0.4205(10) 0.1690(17) 0.100(5) Uani 1 1 d DU . .
H266 H 0.2301 -0.4237 0.2196 0.149 Uiso 1 1 calc R . .
C271 C 0.0912(8) -0.3530(10) -0.0026(8) 0.070(2) Uani 1 1 d DU . .
H271 H 0.0803 -0.4197 -0.0034 0.084 Uiso 1 1 calc R . .
C272 C 0.0333(11) -0.3456(8) -0.0901(8) 0.067(3) Uani 1 1 d DU . .
H272 H -0.0331 -0.3756 -0.0933 0.080 Uiso 1 1 calc R . .
O272 O 0.0490(10) -0.3958(11) -0.1700(10) 0.062(4) Uani 1 1 d DU . .
H27A H 0.0351 -0.4526 -0.1730 0.093 Uiso 1 1 calc R . .
C273 C 0.0422(11) -0.2451(8) -0.0869(7) 0.067(3) Uani 1 1 d DU . .
H273 H 0.1068 -0.2131 -0.0875 0.080 Uiso 1 1 calc R . .
O273 O -0.0224(10) -0.2396(12) -0.1634(11) 0.070(4) Uani 1 1 d DU . .
H27B H 0.0024 -0.1946 -0.1812 0.104 Uiso 1 1 calc R . .
C274 C 0.0236(11) -0.1948(7) -0.0007(7) 0.066(2) Uani 1 1 d DU . .
H274 H -0.0437 -0.2197 -0.0040 0.079 Uiso 1 1 calc R . .
O274 O 0.0452(9) -0.0995(7) 0.0007(14) 0.063(2) Uani 1 1 d DU . .
C275 C 0.0835(11) -0.2063(8) 0.0835(8) 0.070(2) Uani 1 1 d DU . .
H275 H 0.1508 -0.1746 0.0917 0.084 Uiso 1 1 calc R . .
O275 O 0.0673(11) -0.3035(8) 0.0717(11) 0.071(3) Uani 1 1 d DU . .
C276 C 0.0546(14) -0.1673(17) 0.1677(8) 0.078(3) Uani 1 1 d DU . .
H27C H 0.0547 -0.1027 0.1703 0.093 Uiso 1 1 calc R . .
H27D H -0.0102 -0.2044 0.1601 0.093 Uiso 1 1 calc R . .
O276 O 0.1108(13) -0.1663(13) 0.2524(12) 0.095(5) Uani 1 1 d DU . .
H276 H 0.0775 -0.1755 0.2878 0.142 Uiso 1 1 calc R . .
O301 O 0.9800(18) 0.2970(18) 0.4072(17) 0.109(8) Uiso 1 1 d . A 1
O302 O 0.8419(19) 0.6652(19) 1.084(2) 0.123(10) Uiso 1 1 d . B 1
O303 O 0.6567(16) 0.5688(16) 0.9141(16) 0.104(7) Uiso 1 1 d . C 1
O304 O 0.030(2) 0.526(2) 0.1416(19) 0.136(10) Uiso 1 1 d . D 1
O305 O 0.922(2) 0.418(2) 0.8504(19) 0.112(11) Uiso 0.80 1 d P E 1
O306 O 0.928(2) 0.213(2) 0.793(2) 0.094(9) Uiso 0.80 1 d P F 1
O307 O 0.035(2) 0.387(3) 0.267(3) 0.121(13) Uiso 0.80 1 d P D 1
O308 O 0.804(2) 0.410(2) 0.495(2) 0.100(10) Uiso 0.80 1 d P G 1
O309 O 0.866(2) 0.253(2) 0.508(2) 0.122(12) Uiso 0.80 1 d P H 1
O310 O 0.877(3) 0.497(3) 0.732(3) 0.138(14) Uiso 0.80 1 d P I 1
O311 O 0.096(2) 0.403(2) 0.832(2) 0.091(10) Uiso 0.80 1 d P J 1
O312 O 0.065(2) 0.459(3) 0.116(3) 0.117(12) Uiso 0.80 1 d P D 1
O313 O 0.009(2) 0.369(2) 0.652(3) 0.097(11) Uiso 0.80 1 d P K 1
O314 O 0.816(2) 0.738(2) 0.236(2) 0.111(10) Uiso 0.80 1 d P L 1
O315 O 0.876(2) 0.493(2) 0.001(2) 0.101(9) Uiso 0.80 1 d P M 1
O316 O 0.037(2) 0.374(2) 0.217(3) 0.083(9) Uiso 0.80 1 d P D 1
O317 O 0.932(2) 0.212(3) 0.848(3) 0.087(11) Uiso 0.60 1 d P F 1
O318 O 0.825(3) 0.415(3) 0.544(3) 0.083(12) Uiso 0.60 1 d P G 1
O319 O 0.106(2) 0.417(2) 0.881(3) 0.077(12) Uiso 0.60 1 d P J 1
O320 O 0.722(3) 0.542(3) 0.731(3) 0.124(15) Uiso 0.60 1 d P C 1
O321 O 0.693(3) 0.581(4) 0.457(3) 0.116(17) Uiso 0.50 1 d P N 1
O322 O 0.857(4) 0.493(4) 0.681(4) 0.110(19) Uiso 0.50 1 d P I 1
O323 O 0.946(4) 0.724(4) 1.134(4) 0.132(19) Uiso 0.50 1 d P B 1
O324 O 0.626(4) 0.558(4) 0.812(3) 0.120(17) Uiso 0.50 1 d P C 1
O325 O 0.826(3) 0.655(3) 1.028(3) 0.078(13) Uiso 0.50 1 d P B 1
O326 O 0.732(4) 0.543(4) 0.795(5) 0.12(2) Uiso 0.40 1 d P C 1
O327 O 0.000(4) 0.324(4) -0.005(4) 0.089(18) Uiso 0.40 1 d P D 1
O328 O 0.038(6) 0.378(5) 0.705(6) 0.13(3) Uiso 0.40 1 d P K 1
O329 O -0.013(5) 0.379(5) 0.690(6) 0.11(3) Uiso 0.40 1 d P K 1
O330 O 0.045(5) 0.434(5) 0.056(5) 0.12(2) Uiso 0.40 1 d P D 1
O331 O 0.792(6) 0.555(6) 0.628(6) 0.12(3) Uiso 0.30 1 d P I 1
O332 O 0.758(6) 0.582(6) 0.325(8) 0.11(2) Uiso 0.30 1 d P O 1
O333 O 0.635(6) 0.521(6) 0.501(6) 0.12(3) Uiso 0.30 1 d P N 1
O334 O 0.754(6) 0.476(6) 0.624(5) 0.10(3) Uiso 0.30 1 d P I 1
O335 O 0.018(5) 0.381(5) 0.586(6) 0.10(2) Uiso 0.30 1 d P K 1
O336 O -0.055(5) 0.414(5) 0.328(6) 0.082(18) Uiso 0.30 1 d P P 1
O337 O 0.040(7) 0.374(7) 0.161(8) 0.13(4) Uiso 0.30 1 d P D 1
O338 O 0.895(5) 0.542(6) 0.067(6) 0.10(2) Uiso 0.30 1 d P M 1
O501 O 0.252(2) 0.872(2) 0.584(2) 0.070 Uiso 0.50(3) 1 d P Q 2
O502 O 0.481(3) 1.001(3) 1.144(3) 0.070 Uiso 0.48(4) 1 d P . 2
O503 O 0.466(3) 1.000(3) 1.078(4) 0.070 Uiso 0.46(4) 1 d P . 2
O504 O 0.376(2) 0.908(3) 1.377(3) 0.070 Uiso 0.51(4) 1 d P . 2
O505 O 0.394(3) 0.914(3) 1.450(4) 0.070 Uiso 0.45(4) 1 d P . 2
O506 O 0.399(3) 0.932(3) 0.519(4) 0.070 Uiso 0.46(4) 1 d P . 2
O507 O 0.370(3) 0.894(3) 1.313(4) 0.070 Uiso 0.40(4) 1 d P . 2
O508 O 0.389(3) 0.935(3) 0.580(4) 0.070 Uiso 0.41(4) 1 d P . 2
O509 O 0.508(3) 1.032(3) 0.828(4) 0.070 Uiso 0.39(4) 1 d P . 2
C510 C 0.370(4) 1.005(4) 1.226(5) 0.070 Uiso 0.55(6) 1 d P . 2
C511 C 0.377(4) 1.015(4) 1.097(5) 0.070 Uiso 0.51(6) 1 d P . 2
C512 C 0.247(7) 1.034(7) 0.840(8) 0.070 Uiso 0.29(6) 1 d P . 2
C513 C 0.369(5) 0.917(5) 0.783(5) 0.070 Uiso 0.40(6) 1 d P . 2
C514 C 0.376(5) 0.907(5) 0.716(7) 0.070 Uiso 0.39(6) 1 d P . 2
C515 C 0.334(4) 1.016(4) 0.493(4) 0.070 Uiso 0.47(5) 1 d P . 2
C516 C 0.338(5) 1.012(4) 1.039(5) 0.070 Uiso 0.46(6) 1 d P . 2
C517 C 0.381(6) 1.011(6) 1.162(8) 0.070 Uiso 0.36(6) 1 d P . 2
C518 C 0.419(4) 0.849(4) 0.823(4) 0.070 Uiso 0.51(5) 1 d P . 2
C519 C 0.352(6) 0.983(7) 0.690(6) 0.070 Uiso 0.34(6) 1 d P . 2
C520 C 0.293(5) 0.921(5) 1.303(5) 0.070 Uiso 0.40(5) 1 d P . 2
C521 C 0.373(5) 1.038(5) 0.659(5) 0.070 Uiso 0.40(6) 1 d P . 2
C522 C 0.396(10) 1.026(10) 0.944(9) 0.070 Uiso 0.22(6) 1 d P . 2
C523 C 0.495(6) 1.055(6) 0.959(7) 0.070 Uiso 0.32(6) 1 d P . 2
C524 C 0.373(5) 1.091(5) 1.001(5) 0.070 Uiso 0.45(6) 1 d P . 2
C525 C 0.178(5) 0.920(5) 0.788(5) 0.070 Uiso 0.41(5) 1 d P . 2
C526 C 0.466(5) 0.900(5) 1.295(5) 0.070 Uiso 0.38(5) 1 d P . 2
C527 C 0.469(4) 0.983(4) 1.007(5) 0.070 Uiso 0.51(6) 1 d P . 2
C528 C 0.500(3) 1.032(4) 1.226(4) 0.070 Uiso 0.57(5) 1 d P . 2
C529 C 0.502(4) 1.023(4) 0.766(5) 0.070 Uiso 0.46(6) 1 d P . 2
C530 C 0.443(9) 1.103(9) 1.227(9) 0.070 Uiso 0.22(5) 1 d P . 2
C531 C 0.383(7) 0.927(7) 0.652(8) 0.070 Uiso 0.32(6) 1 d P . 2
C532 C 0.350(7) 0.801(7) 0.782(7) 0.070 Uiso 0.30(6) 1 d P . 2
C533 C 0.285(8) 0.102(8) 0.330(9) 0.070 Uiso 0.23(5) 1 d P R 2
C534 C 0.322(5) 1.086(5) 0.927(5) 0.070 Uiso 0.42(6) 1 d P . 2
C535 C 0.211(4) 0.013(4) 0.343(4) 0.070 Uiso 0.55(5) 1 d P R 2
C536 C 0.234(4) 0.821(5) 0.778(4) 0.070 Uiso 0.47(6) 1 d P . 2
C537 C 0.238(5) 0.879(5) 0.451(5) 0.070 Uiso 0.42(6) 1 d P S 2
C538 C 0.350(7) 0.990(7) 1.279(7) 0.070 Uiso 0.29(6) 1 d P . 2
C539 C 0.503(6) 1.083(6) 1.167(5) 0.070 Uiso 0.37(6) 1 d P . 2
C540 C 0.359(6) 0.985(7) 0.777(6) 0.070 Uiso 0.33(6) 1 d P . 2
C541 C 0.293(7) 0.974(7) 0.890(7) 0.070 Uiso 0.30(5) 1 d P . 2
C542 C 0.503(5) 1.059(5) 0.903(7) 0.070 Uiso 0.40(6) 1 d P . 2
C543 C 0.400(6) 0.856(6) 0.913(6) 0.070 Uiso 0.34(6) 1 d P . 2
C544 C 0.248(6) 1.013(6) 0.774(8) 0.070 Uiso 0.35(6) 1 d P . 2
C545 C 0.262(7) 0.967(8) 0.716(8) 0.070 Uiso 0.28(6) 1 d P . 2
C546 C 0.386(5) 0.871(5) 0.984(6) 0.070 Uiso 0.38(6) 1 d P . 2
C547 C 0.239(6) 0.875(7) 0.752(6) 0.070 Uiso 0.32(6) 1 d P . 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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O115 C111 O174 106.1(13) . .
O115 C111 C112 112.3(12) . .
O174 C111 C112 107.2(12) . .
O112 C112 C111 112.6(13) . .
O112 C112 C113 111.1(11) . .
C111 C112 C113 109.8(10) . .
O113 C113 C114 105.9(12) . .
O113 C113 C112 111.3(13) . .
C114 C113 C112 111.1(8) . .
O114 C114 C113 107.7(11) . .
O114 C114 C115 110.5(12) . .
C113 C114 C115 111.1(9) . .
C121 O114 C114 119.0(11) . .
O115 C115 C114 110.9(12) . .
O115 C115 C116 101.7(13) . .
C114 C115 C116 110.5(10) . .
C115 O115 C111 119.7(13) . .
O116 C116 C115 111.6(11) . .
O125 C121 O114 113.4(14) . .
O125 C121 C122 108.2(12) . .
O114 C121 C122 106.9(12) . .
O122 C122 C121 106.4(13) . .
O122 C122 C123 110.1(11) . .
C121 C122 C123 109.3(10) . .
O123 C123 C124 107.6(13) . .
O123 C123 C122 112.0(12) . .
C124 C123 C122 108.8(9) . .
O124 C124 C125 111.6(12) . .
O124 C124 C123 109.3(11) . .
C125 C124 C123 110.5(9) . .
C124 O124 C131 117.9(12) . .
O125 C125 C124 111.7(12) . .
O125 C125 C126 105.3(13) . .
C124 C125 C126 110.6(11) . .
C121 O125 C125 113.5(12) . .
O126 C126 C125 112.9(15) . .
O135 C131 O124 112.1(15) . .
O135 C131 C132 108.7(12) . .
O124 C131 C132 106.6(12) . .
O132 C132 C131 108.7(13) . .
O132 C132 C133 110.0(12) . .
C131 C132 C133 110.1(10) . .
O133 C133 C134 109.6(13) . .
O133 C133 C132 109.5(12) . .
C134 C133 C132 108.1(9) . .
O134 C134 C135 118.3(12) . .
O134 C134 C133 106.0(12) . .
C135 C134 C133 110.5(10) . .
C134 O134 C141 116.2(12) . .
O135 C135 C134 113.2(12) . .
O135 C135 C136 111.4(13) . .
C134 C135 C136 111.9(10) . .
C131 O135 C135 112.8(13) . .
O136 C136 C135 111.7(13) . .
O145 C141 O134 109.8(14) . .
O145 C141 C142 112.9(12) . .
O134 C141 C142 105.1(11) . .
O142 C142 C141 111.0(12) . .
O142 C142 C143 113.2(13) . .
C141 C142 C143 110.4(10) . .
O143 C143 C142 109.0(12) . .
O143 C143 C144 111.3(12) . .
C142 C143 C144 109.8(10) . .
O144 C144 C145 114.1(12) . .
O144 C144 C143 101.9(12) . .
C145 C144 C143 109.5(9) . .
C144 O144 C151 118.4(13) . .
O145 C145 C144 115.9(12) . .
O145 C145 C146 101.3(14) . .
C144 C145 C146 111.7(11) . .
C145 O145 C141 113.0(14) . .
O146 C146 C145 111.1(15) . .
O155 C151 O144 114.5(13) . .
O155 C151 C152 115.0(13) . .
O144 C151 C152 107.9(12) . .
O152 C152 C151 111.3(13) . .
O152 C152 C153 111.5(13) . .
C151 C152 C153 109.4(9) . .
O153 C153 C154 118.8(14) . .
O153 C153 C152 111.2(11) . .
C154 C153 C152 109.2(9) . .
O154 C154 C155 107.3(11) . .
O154 C154 C153 105.6(12) . .
C155 C154 C153 110.9(10) . .
C154 O154 C161 117.6(12) . .
O155 C155 C154 108.5(11) . .
O155 C155 C156 106.1(14) . .
C154 C155 C156 110.7(11) . .
C151 O155 C155 106.7(13) . .
O156 C156 C155 109.8(12) . .
O165 C161 O154 108.6(13) . .
O165 C161 C162 110.6(11) . .
O154 C161 C162 109.8(13) . .
O162 C162 C161 110.1(13) . .
O162 C162 C163 112.5(12) . .
C161 C162 C163 110.3(10) . .
O163 C163 C162 107.7(11) . .
O163 C163 C164 114.6(12) . .
C162 C163 C164 108.7(9) . .
O164 C164 C165 103.4(12) . .
O164 C164 C163 105.8(11) . .
C165 C164 C163 109.7(9) . .
C171 O164 C164 114.3(11) . .
O165 C165 C166 106.0(12) . .
O165 C165 C164 111.6(12) . .
C166 C165 C164 114.1(11) . .
C161 O165 C165 114.7(12) . .
O166 C166 C165 111.0(14) . .
O164 C171 O175 111.0(13) . .
O164 C171 C172 109.4(14) . .
O175 C171 C172 106.6(11) . .
O172 C172 C171 111.9(12) . .
O172 C172 C173 112.1(12) . .
C171 C172 C173 111.8(11) . .
O173 C173 C174 116.0(12) . .
O173 C173 C172 115.1(12) . .
C174 C173 C172 112.1(9) . .
O174 C174 C173 105.7(11) . .
O174 C174 C175 107.0(12) . .
C173 C174 C175 109.5(9) . .
C111 O174 C174 115.7(11) . .
O175 C175 C176 106.4(14) . .
O175 C175 C174 105.9(12) . .
C176 C175 C174 112.1(11) . .
C171 O175 C175 118.6(13) . .
O176 C176 C175 116.3(17) . .
O274 C211 O215 109.8(12) . .
O274 C211 C212 105.4(12) . .
O215 C211 C212 109.3(11) . .
O212 C212 C211 110.2(12) . .
O212 C212 C213 114.2(12) . .
C211 C212 C213 110.4(9) . .
O213 C213 C212 110.4(12) . .
O213 C213 C214 111.3(12) . .
C212 C213 C214 110.9(9) . .
O214 C214 C213 108.4(11) . .
O214 C214 C215 113.7(12) . .
C213 C214 C215 111.2(9) . .
C214 O214 C221 120.4(12) . .
O215 C215 C214 111.0(11) . .
O215 C215 C216 106.4(12) . .
C214 C215 C216 109.8(11) . .
C211 O215 C215 115.8(12) . .
O216 C216 C215 116.1(14) . .
O225 C221 O214 109.7(14) . .
O225 C221 C222 115.8(12) . .
O214 C221 C222 104.8(13) . .
O222 C222 C223 115.1(13) . .
O222 C222 C221 109.9(12) . .
C223 C222 C221 109.0(10) . .
O223 C223 C224 111.6(12) . .
O223 C223 C222 105.3(12) . .
C224 C223 C222 110.8(9) . .
O224 C224 C223 107.8(11) . .
O224 C224 C225 116.8(13) . .
C223 C224 C225 112.3(9) . .
C231 O224 C224 119.3(12) . .
O225 C225 C224 113.0(13) . .
O225 C225 C226 109.3(14) . .
C224 C225 C226 110.7(11) . .
C221 O225 C225 114.3(13) . .
O226 C226 C225 103.1(15) . .
O224 C231 O235 110.5(14) . .
O224 C231 C232 105.0(11) . .
O235 C231 C232 113.1(12) . .
O232 C232 C231 109.8(12) . .
O232 C232 C233 113.6(11) . .
C231 C232 C233 110.3(10) . .
O233 C233 C232 110.4(11) . .
O233 C233 C234 107.9(11) . .
C232 C233 C234 108.7(8) . .
O234 C234 C235 110.0(12) . .
O234 C234 C233 105.9(11) . .
C235 C234 C233 109.3(9) . .
C234 O234 C241 118.7(10) . .
O235 C235 C236 110.5(12) . .
O235 C235 C234 116.6(12) . .
C236 C235 C234 110.7(10) . .
C231 O235 C235 110.9(13) . .
O236 C236 C235 112.4(14) . .
O245 C241 O234 111.8(13) . .
O245 C241 C242 112.8(12) . .
O234 C241 C242 103.9(12) . .
O242 C242 C241 115.8(12) . .
O242 C242 C243 114.8(11) . .
C241 C242 C243 111.6(10) . .
O243 C243 C242 110.6(11) . .
O243 C243 C244 108.5(13) . .
C242 C243 C244 109.3(8) . .
O244 C244 C245 107.9(11) . .
O244 C244 C243 104.8(11) . .
C245 C244 C243 108.8(9) . .
C244 O244 C251 114.0(11) . .
O245 C245 C246 100.9(12) . .
O245 C245 C244 110.6(11) . .
C246 C245 C244 113.3(11) . .
C241 O245 C245 112.6(12) . .
O246 C246 C245 109.5(14) . .
O255 C251 O244 109.4(14) . .
O255 C251 C252 108.7(11) . .
O244 C251 C252 109.0(12) . .
O252 C252 C251 112.1(13) . .
O252 C252 C253 109.9(11) . .
C251 C252 C253 112.1(10) . .
O253 C253 C252 111.5(12) . .
O253 C253 C254 112.8(13) . .
C252 C253 C254 109.3(9) . .
O254 C254 C255 108.0(11) . .
O254 C254 C253 107.9(12) . .
C255 C254 C253 110.1(10) . .
C254 O254 C261 119.8(12) . .
O255 C255 C256 101.0(13) . .
O255 C255 C254 108.4(11) . .
C256 C255 C254 111.8(11) . .
C251 O255 C255 113.9(13) . .
O256 C256 C255 113.6(17) . .
O265 C261 O254 110.1(14) . .
O265 C261 C262 113.0(12) . .
O254 C261 C262 110.3(12) . .
O262 C262 C261 107.7(11) . .
O262 C262 C263 113.7(13) . .
C261 C262 C263 109.1(10) . .
O263 C263 C264 108.3(12) . .
O263 C263 C262 111.3(12) . .
C264 C263 C262 109.8(9) . .
O264 C264 C265 110.3(12) . .
O264 C264 C263 111.9(13) . .
C265 C264 C263 111.1(9) . .
C271 O264 C264 118.9(12) . .
O265 C265 C264 114.9(12) . .
O265 C265 C266 109.5(14) . .
C264 C265 C266 110.3(10) . .
C261 O265 C265 111.6(14) . .
O266 C266 C265 107.9(16) . .
O275 C271 O264 112.2(13) . .
O275 C271 C272 108.4(13) . .
O264 C271 C272 103.9(12) . .
O272 C272 C271 113.5(13) . .
O272 C272 C273 112.8(12) . .
C271 C272 C273 111.6(9) . .
O273 C273 C272 111.0(12) . .
O273 C273 C274 108.1(13) . .
C272 C273 C274 110.8(9) . .
O274 C274 C275 110.9(12) . .
O274 C274 C273 105.8(12) . .
C275 C274 C273 111.0(10) . .
C211 O274 C274 116.6(12) . .
O275 C275 C274 107.8(11) . .
O275 C275 C276 107.5(15) . .
C274 C275 C276 110.3(10) . .
C271 O275 C275 116.6(14) . .
O276 C276 C275 115.9(16) . .
O325 O302 O323 115(5) . .
O316 O307 O337 7(5) . .
O330 O312 O304 112(7) . .
O330 O312 O337 106(7) . .
O304 O312 O337 115(5) . .
O329 O313 O328 59(8) . .
O329 O313 O335 147(10) . .
O328 O313 O335 143(9) . .
O307 O316 O337 167(10) . .
O310 O322 O334 131(8) . .
O310 O322 O331 131(8) . .
O334 O322 O331 42(4) . .
O303 O324 O326 94(4) . .
O320 O326 O324 100(6) . .
O329 O328 O313 56(9) . .
O313 O329 O328 65(9) . .
O313 O329 O335 20(6) . .
O328 O329 O335 81(10) . .
O312 O330 O327 131(8) . .
O334 O331 O322 60(6) . .
O331 O334 O322 78(6) . .
O313 O335 O329 13(4) . .
O316 O337 O312 130(10) . .
O316 O337 O307 6(5) . .
O312 O337 O307 124(6) . .
O503 O502 C539 90(6) . .
O503 O502 C528 158(6) . .
C539 O502 C528 68(5) . .
O503 O502 C517 98(6) . .
C539 O502 C517 83(6) . .
C528 O502 C517 76(5) . .
O503 O502 C511 62(4) . .
C539 O502 C511 81(5) . .
C528 O502 C511 108(4) . .
C517 O502 C511 36(4) . .
O502 O503 C527 158(7) . .
O502 O503 C511 82(5) . .
C527 O503 C511 118(6) . .
O502 O503 C539 50(4) . .
C527 O503 C539 140(6) . .
C511 O503 C539 77(5) . .
O507 O504 O505 167(6) . .
O507 O504 C520 55(4) . .
O505 O504 C520 137(5) . .
O506 O505 O504 163(6) 1_556 .
O508 O506 O505 165(6) . 1_554
O508 O506 C515 96(5) . .
O505 O506 C515 86(4) 1_554 .
O504 O507 C520 89(6) . .
O504 O507 C526 110(6) . .
C520 O507 C526 150(6) . .
O504 O507 C538 107(6) . .
C520 O507 C538 51(5) . .
C526 O507 C538 100(5) . .
O506 O508 C531 170(8) . .
O506 O508 C521 125(6) . .
C531 O508 C521 64(6) . .
C529 O509 C542 164(9) . .
C538 C510 C517 169(10) . .
C538 C510 C530 127(9) . .
C517 C510 C530 63(7) . .
C538 C510 C528 121(8) . .
C517 C510 C528 66(6) . .
C530 C510 C528 51(5) . .
C516 C511 C517 146(10) . .
C516 C511 O503 106(8) . .
C517 C511 O503 106(8) . .
C516 C511 O502 142(8) . .
C517 C511 O502 70(7) . .
O503 C511 O502 36(3) . .
C516 C511 C539 135(8) . .
C517 C511 C539 75(7) . .
O503 C511 C539 52(4) . .
O502 C511 C539 38(3) . .
C544 C512 C534 133(10) . .
C544 C512 C541 106(10) . .
C534 C512 C541 64(6) . .
C544 C512 C525 69(8) . .
C534 C512 C525 136(8) . .
C541 C512 C525 73(6) . .
C514 C513 C540 85(9) . .
C514 C513 C518 104(8) . .
C540 C513 C518 156(8) . .
C514 C513 C532 96(8) . .
C540 C513 C532 164(8) . .
C518 C513 C532 38(4) . .
C514 C513 C547 98(7) . .
C540 C513 C547 85(7) . .
C518 C513 C547 115(6) . .
C532 C513 C547 79(6) . .
C514 C513 C519 45(6) . .
C540 C513 C519 41(6) . .
C518 C513 C519 147(6) . .
C532 C513 C519 136(6) . .
C547 C513 C519 85(5) . .
C513 C514 C531 156(10) . .
C513 C514 C519 103(9) . .
C531 C514 C519 54(7) . .
C513 C514 C540 50(6) . .
C531 C514 C540 107(9) . .
C519 C514 C540 54(6) . .
C511 C516 C524 115(7) . .
C511 C516 C522 117(8) . .
C524 C516 C522 45(5) . .
C511 C516 C517 17(5) . .
C524 C516 C517 125(5) . .
C522 C516 C517 134(6) . .
C511 C517 C510 169(10) . .
C511 C517 C530 108(10) . .
C510 C517 C530 78(9) . .
C511 C517 O502 74(7) . .
C510 C517 O502 117(8) . .
C530 C517 O502 83(7) . .
C511 C517 C528 111(8) . .
C510 C517 C528 81(7) . .
C530 C517 C528 55(6) . .
O502 C517 C528 40(3) . .
C511 C517 C516 16(5) . .
C510 C517 C516 152(8) . .
C530 C517 C516 115(8) . .
O502 C517 C516 90(6) . .
C528 C517 C516 127(7) . .
C511 C517 C539 74(7) . .
C510 C517 C539 116(8) . .
C530 C517 C539 50(6) . .
O502 C517 C539 38(3) . .
C528 C517 C539 42(3) . .
C516 C517 C539 89(6) . .
C532 C518 C543 96(8) . .
C532 C518 C513 77(7) . .
C543 C518 C513 104(6) . .
C521 C519 C531 100(10) . .
C521 C519 C540 131(10) . .
C531 C519 C540 114(10) . .
C521 C519 C514 144(10) . .
C531 C519 C514 50(7) . .
C540 C519 C514 65(7) . .
C521 C519 C545 120(10) . .
C531 C519 C545 129(10) . .
C540 C519 C545 65(7) . .
C514 C519 C545 96(8) . .
C521 C519 C513 154(8) . .
C531 C519 C513 82(9) . .
C540 C519 C513 34(5) . .
C514 C519 C513 32(4) . .
C545 C519 C513 76(7) . .
O507 C520 C538 80(7) . .
O507 C520 O504 36(3) . .
C538 C520 O504 96(6) . .
C519 C521 C531 42(7) . .
C519 C521 O508 77(7) . .
C531 C521 O508 37(4) . .
C524 C522 C523 108(10) . .
C524 C522 C541 93(10) . .
C523 C522 C541 157(10) . .
C524 C522 C534 47(6) . .
C523 C522 C534 129(10) . .
C541 C522 C534 60(7) . .
C524 C522 C527 109(9) . .
C523 C522 C527 57(7) . .
C541 C522 C527 127(10) . .
C534 C522 C527 155(10) . .
C524 C522 C542 120(9) . .
C523 C522 C542 28(5) . .
C541 C522 C542 131(10) . .
C534 C522 C542 116(9) . .
C527 C522 C542 79(7) . .
C524 C522 C516 52(6) . .
C523 C522 C516 123(10) . .
C541 C522 C516 78(8) . .
C534 C522 C516 80(7) . .
C527 C522 C516 79(7) . .
C542 C522 C516 151(9) . .
C542 C523 C522 104(10) . .
C542 C523 C527 140(10) . .
C522 C523 C527 71(8) . .
C534 C524 C522 80(8) . .
C534 C524 C516 113(6) . .
C522 C524 C516 83(8) . .
C547 C525 C544 83(7) . .
C547 C525 C512 104(7) . .
C544 C525 C512 35(4) . .
C547 C525 C536 30(4) . .
C544 C525 C536 109(6) . .
C512 C525 C536 120(6) . .
C547 C525 C541 79(6) . .
C544 C525 C541 69(5) . .
C512 C525 C541 49(5) . .
C536 C525 C541 77(4) . .
C547 C525 C545 54(6) . .
C544 C525 C545 34(4) . .
C512 C525 C545 67(5) . .
C536 C525 C545 84(5) . .
C541 C525 C545 83(5) . .
O503 C527 C523 124(7) . .
O503 C527 C522 111(7) . .
C523 C527 C522 53(6) . .
O503 C527 C546 90(5) . .
C523 C527 C546 139(6) . .
C522 C527 C546 95(6) . .
O502 C528 C539 55(4) . .
O502 C528 C530 98(7) . .
C539 C528 C530 61(7) . .
O502 C528 C517 64(5) . .
C539 C528 C517 74(5) . .
C530 C528 C517 52(6) . .
O502 C528 C510 94(4) . .
C539 C528 C510 102(5) . .
C530 C528 C510 55(6) . .
C517 C528 C510 33(4) . .
C539 C530 C517 80(8) . .
C539 C530 C528 52(6) . .
C517 C530 C528 72(7) . .
C539 C530 C510 110(9) . .
C517 C530 C510 39(5) . .
C528 C530 C510 74(7) . .
C514 C531 O508 171(10) . .
C514 C531 C519 76(10) . .
O508 C531 C519 113(10) . .
C514 C531 C521 111(9) . .
O508 C531 C521 78(7) . .
C519 C531 C521 38(6) . .
C518 C532 C513 65(6) . .
C518 C532 C536 128(9) . .
C513 C532 C536 75(5) . .
C518 C532 C543 49(6) . .
C513 C532 C543 83(6) . .
C536 C532 C543 95(6) . .
C524 C534 C512 153(8) . .
C524 C534 C541 94(7) . .
C512 C534 C541 60(6) . .
C524 C534 C522 53(6) . .
C512 C534 C522 109(8) . .
C541 C534 C522 56(6) . .
C547 C536 C532 103(8) . .
C547 C536 C525 46(7) . .
C532 C536 C525 141(5) . .
C510 C538 C520 143(10) . .
C510 C538 O507 120(10) . .
C520 C538 O507 49(5) . .
O502 C539 C528 56(5) . .
O502 C539 C530 102(8) . .
C528 C539 C530 67(7) . .
O502 C539 O503 40(4) . .
C528 C539 O503 97(6) . .
C530 C539 O503 121(7) . .
O502 C539 C517 59(5) . .
C528 C539 C517 64(5) . .
C530 C539 C517 50(6) . .
O503 C539 C517 72(5) . .
O502 C539 C511 61(4) . .
C528 C539 C511 91(5) . .
C530 C539 C511 73(6) . .
O503 C539 C511 50(3) . .
C517 C539 C511 31(3) . .
C513 C540 C519 106(9) . .
C513 C540 C514 45(6) . .
C519 C540 C514 61(7) . .
C513 C540 C545 109(8) . .
C519 C540 C545 64(7) . .
C514 C540 C545 93(7) . .
C513 C540 C544 123(8) . .
C519 C540 C544 93(8) . .
C514 C540 C544 129(7) . .
C545 C540 C544 37(5) . .
C512 C541 C522 112(9) . .
C512 C541 C534 56(6) . .
C522 C541 C534 63(7) . .
C512 C541 C525 57(5) . .
C522 C541 C525 161(9) . .
C534 C541 C525 113(7) . .
C523 C542 O509 157(10) . .
C523 C542 C522 47(8) . .
O509 C542 C522 126(7) . .
C546 C543 C518 174(9) . .
C546 C543 C532 148(8) . .
C518 C543 C532 34(4) . .
C512 C544 C545 153(10) . .
C512 C544 C525 76(9) . .
C545 C544 C525 90(9) . .
C512 C544 C540 107(10) . .
C545 C544 C540 55(7) . .
C525 C544 C540 104(6) . .
C544 C545 C519 126(10) . .
C544 C545 C540 89(9) . .
C519 C545 C540 52(6) . .
C544 C545 C547 95(10) . .
C519 C545 C547 112(9) . .
C540 C545 C547 83(7) . .
C544 C545 C525 56(7) . .
C519 C545 C525 153(9) . .
C540 C545 C525 104(7) . .
C547 C545 C525 45(5) . .
C543 C546 C527 85(7) . .
C536 C547 C525 103(9) . .
C536 C547 C545 172(10) . .
C525 C547 C545 81(7) . .
C536 C547 C513 96(8) . .
C525 C547 C513 128(7) . .
C545 C547 C513 76(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C111 O115 1.419(10) .
C111 O174 1.425(10) .
C111 C112 1.521(10) .
C112 O112 1.426(10) .
C112 C113 1.521(10) .
C113 O113 1.417(10) .
C113 C114 1.516(9) .
C114 O114 1.428(10) .
C114 C115 1.521(10) .
O114 C121 1.425(10) .
C115 O115 1.416(10) .
C115 C116 1.521(10) .
C116 O116 1.417(10) .
C121 O125 1.423(10) .
C121 C122 1.512(10) .
C122 O122 1.416(10) .
C122 C123 1.523(9) .
C123 O123 1.417(10) .
C123 C124 1.520(10) .
C124 O124 1.423(9) .
C124 C125 1.520(10) .
O124 C131 1.429(10) .
C125 O125 1.428(10) .
C125 C126 1.522(10) .
C126 O126 1.419(10) .
C131 O135 1.422(10) .
C131 C132 1.517(10) .
C132 O132 1.413(10) .
C132 C133 1.526(10) .
C133 O133 1.421(10) .
C133 C134 1.520(10) .
C134 O134 1.419(10) .
C134 C135 1.514(10) .
O134 C141 1.425(10) .
C135 O135 1.427(10) .
C135 C136 1.517(10) .
C136 O136 1.413(10) .
C141 O145 1.420(10) .
C141 C142 1.519(9) .
C142 O142 1.419(10) .
C142 C143 1.521(10) .
C143 O143 1.419(10) .
C143 C144 1.524(10) .
C144 O144 1.423(10) .
C144 C145 1.522(9) .
O144 C151 1.423(10) .
C145 O145 1.418(10) .
C145 C146 1.523(10) .
C146 O146 1.418(10) .
C151 O155 1.417(10) .
C151 C152 1.520(10) .
C152 O152 1.420(10) .
C152 C153 1.525(9) .
C153 O153 1.422(10) .
C153 C154 1.520(10) .
C154 O154 1.416(10) .
C154 C155 1.517(10) .
O154 C161 1.420(10) .
C155 O155 1.427(10) .
C155 C156 1.518(10) .
C156 O156 1.424(10) .
C161 O165 1.417(10) .
C161 C162 1.517(10) .
C162 O162 1.417(10) .
C162 C163 1.519(10) .
C163 O163 1.417(10) .
C163 C164 1.525(9) .
C164 O164 1.421(10) .
C164 C165 1.519(10) .
O164 C171 1.417(10) .
C165 O165 1.419(10) .
C165 C166 1.510(10) .
C166 O166 1.420(10) .
C171 O175 1.417(10) .
C171 C172 1.514(10) .
C172 O172 1.414(10) .
C172 C173 1.515(10) .
C173 O173 1.415(10) .
C173 C174 1.514(9) .
C174 O174 1.428(10) .
C174 C175 1.520(10) .
C175 O175 1.423(10) .
C175 C176 1.510(10) .
C176 O176 1.411(10) .
C211 O274 1.418(10) .
C211 O215 1.420(10) .
C211 C212 1.514(10) .
C212 O212 1.419(10) .
C212 C213 1.514(10) .
C213 O213 1.419(10) .
C213 C214 1.515(9) .
C214 O214 1.424(9) .
C214 C215 1.522(10) .
O214 C221 1.427(10) .
C215 O215 1.423(10) .
C215 C216 1.523(10) .
C216 O216 1.421(10) .
C221 O225 1.416(10) .
C221 C222 1.521(10) .
C222 O222 1.414(10) .
C222 C223 1.517(10) .
C223 O223 1.419(10) .
C223 C224 1.514(9) .
C224 O224 1.420(10) .
C224 C225 1.516(10) .
O224 C231 1.416(10) .
C225 O225 1.424(10) .
C225 C226 1.520(10) .
C226 O226 1.420(10) .
C231 O235 1.416(10) .
C231 C232 1.516(10) .
C232 O232 1.415(10) .
C232 C233 1.525(10) .
C233 O233 1.424(10) .
C233 C234 1.526(9) .
C234 O234 1.426(10) .
C234 C235 1.525(10) .
O234 C241 1.428(10) .
C235 O235 1.418(10) .
C235 C236 1.521(10) .
C236 O236 1.423(10) .
C241 O245 1.424(10) .
C241 C242 1.514(10) .
C242 O242 1.419(10) .
C242 C243 1.521(9) .
C243 O243 1.414(10) .
C243 C244 1.526(10) .
C244 O244 1.416(9) .
C244 C245 1.517(10) .
O244 C251 1.423(10) .
C245 O245 1.426(10) .
C245 C246 1.510(10) .
C246 O246 1.417(10) .
C251 O255 1.416(10) .
C251 C252 1.515(10) .
C252 O252 1.414(10) .
C252 C253 1.518(9) .
C253 O253 1.423(10) .
C253 C254 1.519(10) .
C254 O254 1.421(10) .
C254 C255 1.519(10) .
O254 C261 1.424(10) .
C255 O255 1.418(10) .
C255 C256 1.516(10) .
C256 O256 1.417(10) .
C261 O265 1.418(10) .
C261 C262 1.521(9) .
C262 O262 1.428(10) .
C262 C263 1.523(10) .
C263 O263 1.419(10) .
C263 C264 1.523(9) .
C264 O264 1.424(10) .
C264 C265 1.520(9) .
O264 C271 1.421(10) .
C265 O265 1.427(10) .
C265 C266 1.525(10) .
C266 O266 1.421(10) .
C271 O275 1.413(10) .
C271 C272 1.513(10) .
C272 O272 1.419(10) .
C272 C273 1.515(10) .
C273 O273 1.421(10) .
C273 C274 1.519(10) .
C274 O274 1.422(10) .
C274 C275 1.514(10) .
C275 O275 1.425(10) .
C275 C276 1.522(10) .
C276 O276 1.417(10) .
O302 O325 0.83(5) .
O302 O323 1.57(6) .
O303 O324 1.53(5) .
O304 O312 1.30(4) .
O306 O317 0.86(4) .
O307 O316 0.77(5) .
O307 O337 1.65(12) .
O308 O318 0.74(4) .
O310 O322 0.77(6) .
O311 O319 0.71(5) .
O312 O330 0.89(7) .
O312 O337 1.63(11) .
O313 O329 0.76(8) .
O313 O328 0.83(8) .
O313 O335 1.11(8) .
O315 O338 1.07(8) .
O316 O337 0.89(11) .
O320 O326 0.97(8) .
O321 O333 1.51(10) .
O322 O334 1.58(9) .
O322 O331 1.77(11) .
O324 O326 1.76(9) .
O327 O330 1.64(8) .
O328 O329 0.78(10) .
O329 O335 1.80(12) .
O331 O334 1.20(10) .
O502 O503 1.01(6) .
O502 C539 1.19(8) .
O502 C528 1.20(6) .
O502 C517 1.66(10) .
O502 C511 1.70(8) .
O503 C527 1.08(7) .
O503 C511 1.52(8) .
O503 C539 1.56(9) .
O504 O507 0.95(6) .
O504 O505 1.09(6) .
O504 C520 1.62(9) .
O505 O506 1.03(6) 1_556
O506 O508 0.99(6) .
O506 O505 1.03(6) 1_554
O506 C515 1.88(8) .
O507 C520 1.33(9) .
O507 C526 1.55(9) .
O507 C538 1.75(12) .
O508 C531 1.18(12) .
O508 C521 1.90(9) .
O509 C529 0.92(8) .
O509 C542 1.19(10) .
C510 C538 0.99(10) .
C510 C517 1.06(11) .
C510 C530 1.65(15) .
C510 C528 1.94(8) .
C511 C516 0.96(8) .
C511 C517 1.03(11) .
C511 C539 1.92(10) .
C512 C544 1.01(12) .
C512 C534 1.49(12) .
C512 C541 1.55(14) .
C512 C525 1.73(12) .
C513 C514 1.05(10) .
C513 C540 1.13(11) .
C513 C518 1.61(10) .
C513 C532 1.73(13) .
C513 C547 1.87(12) .
C513 C519 1.95(13) .
C514 C531 1.13(12) .
C514 C519 1.42(13) .
C514 C540 1.47(12) .
C516 C524 1.51(9) .
C516 C522 1.91(16) .
C516 C517 1.91(14) .
C517 C530 1.50(15) .
C517 C528 1.80(10) .
C517 C539 1.92(12) .
C518 C532 1.10(10) .
C518 C543 1.48(11) .
C519 C521 1.09(11) .
C519 C531 1.19(13) .
C519 C540 1.32(11) .
C519 C545 1.50(15) .
C520 C538 1.37(13) .
C521 C531 1.75(13) .
C522 C524 1.36(15) .
C522 C523 1.43(16) .
C522 C541 1.55(16) .
C522 C534 1.67(17) .
C522 C527 1.69(16) .
C522 C542 1.88(17) .
C523 C542 0.92(11) .
C523 C527 1.49(12) .
C524 C534 1.23(9) .
C525 C547 1.44(12) .
C525 C544 1.66(11) .
C525 C536 1.93(10) .
C525 C541 1.97(12) .
C525 C545 1.99(14) .
C527 C546 1.80(9) .
C528 C539 1.34(9) .
C528 C530 1.56(15) .
C530 C539 1.49(16) .
C532 C536 1.87(12) .
C532 C543 1.94(14) .
C533 C535 1.63(14) .
C534 C541 1.62(12) .
C536 C547 0.99(10) .
C540 C545 1.51(13) .
C540 C544 1.86(13) .
C543 C546 1.17(11) .
C544 C545 1.11(13) .
C545 C547 1.63(15) .
