#------------------------------------------------------------------------------
#$Date: 2021-06-04 03:56:55 +0300 (Fri, 04 Jun 2021) $
#$Revision: 265745 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/87/4518702.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_4518702
loop_
_publ_author_name
'Wang, Wenjing'
'Su, Kongzhao'
'El-Sayed, El-Sayed M'
'Yang, Miao'
'Yuan, Daqiang'
_publ_section_title
;
 Solvatomorphism Influence of Porous Organic Cage on
 C₂H₂/CO₂ Separation.
;
_journal_issue                   20
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              24042
_journal_page_last               24050
_journal_paper_doi               10.1021/acsami.1c04573
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C108 H132 N8 O16'
_chemical_formula_weight         1798.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                102.656(5)
_cell_angle_beta                 106.031(6)
_cell_angle_gamma                114.606(7)
_cell_formula_units_Z            2
_cell_length_a                   18.9644(14)
_cell_length_b                   21.3587(16)
_cell_length_c                   24.0976(14)
_cell_measurement_reflns_used    3147
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      55.2240
_cell_measurement_theta_min      3.8650
_cell_volume                     7881.4(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1234
_diffrn_reflns_av_unetI/netI     0.1970
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            51073
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.422
_diffrn_reflns_theta_max         67.422
_diffrn_reflns_theta_min         3.772
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87018
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    0.752
_exptl_crystal_description       red
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1173
_refine_ls_number_reflns         27238
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.2397
_refine_ls_R_factor_gt           0.1522
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3940
_refine_ls_wR_factor_ref         0.4761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9411
_reflns_number_total             27238
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am1c04573_si_002.cif
_cod_data_source_block           CPOC-101Alpha
_cod_depositor_comments
'Adding full bibliography for 4518702--4518709.cif.'
_cod_original_cell_volume        7881.4(11)
_cod_database_code               4518702
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N00L N 0.2357(4) 0.5018(3) 0.6006(3) 0.0491(15) Uani 1 1 d . . . . .
H00L H 0.203254 0.504094 0.569117 0.059 Uiso 1 1 calc R U . . .
O1 O 0.7725(4) 0.5214(3) 0.2369(2) 0.0578(14) Uani 1 1 d . . . . .
N1 N 0.6666(4) 0.3805(4) 0.1736(3) 0.0578(17) Uani 1 1 d . . . . .
H1 H 0.684127 0.418576 0.206196 0.069 Uiso 1 1 calc R U . . .
C1 C 0.8863(5) 0.5172(5) 0.1111(3) 0.0457(17) Uani 1 1 d . . . . .
C65 C 0.518(3) 0.993(2) 0.7832(18) 0.34(2) Uiso 1 1 d . . . . .
H65A H 0.495675 1.009029 0.811344 0.515 Uiso 1 1 d R U . . .
H65B H 0.501821 1.005124 0.747244 0.515 Uiso 1 1 d R U . . .
H65C H 0.578624 1.018291 0.803916 0.515 Uiso 1 1 d R U . . .
O2 O 0.7870(4) 0.3840(3) 0.0602(2) 0.0546(13) Uani 1 1 d . . . . .
H2N1 H 0.808211 0.380074 0.033211 0.065 Uiso 1 1 d R U . . .
N2 N 0.6609(5) 0.7692(4) 0.2337(3) 0.0605(18) Uani 1 1 d . . . . .
H2 H 0.681883 0.802340 0.218958 0.073 Uiso 1 1 calc R U . . .
C2 C 0.8214(5) 0.4531(5) 0.1075(3) 0.0490(19) Uani 1 1 d . . . . .
O3 O 0.7581(4) 0.6384(3) 0.2655(3) 0.0558(14) Uani 1 1 d . . . . .
H3N2 H 0.777489 0.610328 0.274694 0.067 Uiso 1 1 d R U . . .
N3 N 0.6463(5) 0.7535(4) -0.0860(3) 0.0627(19) Uani 1 1 d . . . . .
H3 H 0.662056 0.729436 -0.108352 0.075 Uiso 1 1 calc R U . . .
C3 C 0.7810(5) 0.4533(5) 0.1508(4) 0.054(2) Uani 1 1 d . . . . .
O4 O 0.7806(4) 0.8390(4) 0.2024(3) 0.0624(15) Uani 1 1 d . . . . .
N4 N 0.6515(5) 0.3696(5) -0.1443(3) 0.0631(19) Uani 1 1 d . . . . .
H4 H 0.673709 0.357623 -0.115159 0.076 Uiso 1 1 calc R U . . .
C4 C 0.8108(5) 0.5193(5) 0.1992(3) 0.0500(19) Uani 1 1 d . . . . .
O5 O 0.7752(4) 0.8585(3) 0.0982(2) 0.0594(15) Uani 1 1 d . . . . .
H5N2 H 0.798672 0.880581 0.138242 0.071 Uiso 1 1 d R U . . .
N5 N 0.2355(4) 0.4947(4) 0.2835(3) 0.0500(16) Uani 1 1 d . . . . .
H5 H 0.274949 0.525145 0.275869 0.060 Uiso 1 1 calc R U . . .
C5 C 0.8816(5) 0.5874(5) 0.2065(3) 0.0504(19) Uani 1 1 d . . . . .
O6 O 0.7542(4) 0.7078(4) -0.0882(2) 0.0639(16) Uani 1 1 d . . . . .
N6 N 0.7430(5) 0.7237(4) 0.4399(3) 0.0591(18) Uani 1 1 d . . . . .
H6 H 0.772350 0.752500 0.478783 0.071 Uiso 1 1 calc R U . . .
C6 C 0.9140(5) 0.5826(4) 0.1615(3) 0.0426(16) Uani 1 1 d . . . . .
H6A H 0.958047 0.626679 0.164938 0.051 Uiso 1 1 calc R U . . .
O7 O 0.7489(4) 0.5811(4) -0.1258(3) 0.0721(18) Uani 1 1 d . . . . .
H7N1 H 0.766821 0.623572 -0.129478 0.086 Uiso 1 1 d R U . . .
N7 N 0.7507(4) 0.7337(3) 0.7637(3) 0.0472(15) Uani 1 1 d . . . . .
H7 H 0.712767 0.731745 0.777328 0.057 Uiso 1 1 calc R U . . .
C7 C 0.9160(5) 0.6584(4) 0.2611(3) 0.0502(19) Uani 1 1 d . . . . .
H7A H 0.898657 0.644040 0.293190 0.060 Uiso 1 1 calc R U . . .
O8 O 0.7753(4) 0.4079(3) -0.0414(2) 0.0522(13) Uani 1 1 d . . . . .
C8M C 0.2468(7) 0.3887(5) 0.5790(5) 0.069(3) Uani 1 1 d . . . . .
H8C H 0.226265 0.378606 0.534655 0.083 Uiso 1 1 calc R U . . .
H8CD H 0.308429 0.419786 0.597537 0.083 Uiso 1 1 calc R U . . .
C8 C 1.0159(6) 0.7050(5) 0.2909(4) 0.058(2) Uani 1 1 d . . . . .
H8A H 1.034754 0.720030 0.259973 0.069 Uiso 1 1 calc R U . . .
H8B H 1.035012 0.749925 0.325534 0.069 Uiso 1 1 calc R U . . .
O9 O 0.4635(3) 0.6805(3) 0.7227(2) 0.0534(13) Uani 1 1 d . . . . .
H9N1 H 0.516178 0.719224 0.753460 0.064 Uiso 1 1 d R U . . .
C9 C 1.0576(5) 0.6625(5) 0.3144(3) 0.0523(19) Uani 1 1 d . . . . .
H9 H 1.033772 0.615046 0.280059 0.063 Uiso 1 1 calc R U . . .
O10 O 0.2109(3) 0.5796(3) 0.5387(2) 0.0455(12) Uani 1 1 d . . . . .
C10 C 1.1521(5) 0.7080(6) 0.3312(4) 0.066(2) Uani 1 1 d . . . . .
H10A H 1.177792 0.752455 0.367558 0.099 Uiso 1 1 calc R U . . .
H10B H 1.160259 0.721208 0.296930 0.099 Uiso 1 1 calc R U . . .
H10C H 1.178237 0.679104 0.339755 0.099 Uiso 1 1 calc R U . . .
O11 O 0.1785(4) 0.5628(3) 0.4246(2) 0.0537(13) Uani 1 1 d . . . . .
H11N H 0.163934 0.573427 0.454536 0.064 Uiso 1 1 d R U . . .
C11 C 1.0440(7) 0.6458(7) 0.3703(5) 0.092(3) Uani 1 1 d . . . . .
H11A H 1.086176 0.688076 0.408127 0.137 Uiso 1 1 calc R U . . .
H11B H 1.049200 0.603192 0.371383 0.137 Uiso 1 1 calc R U . . .
H11C H 0.988236 0.635623 0.366436 0.137 Uiso 1 1 calc R U . . .
O12 O 0.3554(3) 0.6317(3) 0.3171(2) 0.0478(12) Uani 1 1 d . . . . .
C12 C 0.8787(5) 0.7055(5) 0.2435(3) 0.0512(19) Uani 1 1 d . . . . .
O13 O 0.5160(4) 0.6986(3) 0.3472(2) 0.0567(14) Uani 1 1 d . . . . .
H13A H 0.464995 0.687269 0.325364 0.068 Uiso 1 1 d R U . . .
C13 C 0.8044(6) 0.6941(5) 0.2481(4) 0.057(2) Uani 1 1 d . . . . .
O14 O 0.7636(3) 0.8198(3) 0.5361(2) 0.0512(12) Uani 1 1 d . . . . .
C14 C 0.7679(7) 0.7387(6) 0.2346(4) 0.067(2) Uani 1 1 d . . . . .
O15 O 0.8030(3) 0.8424(3) 0.6519(2) 0.0509(13) Uani 1 1 d . . . . .
H15A H 0.818695 0.865517 0.628560 0.061 Uiso 1 1 d R U . . .
C15 C 0.8091(6) 0.7953(5) 0.2137(4) 0.056(2) Uani 1 1 d . . . . .
O16 O 0.6258(3) 0.7595(3) 0.7568(2) 0.0517(13) Uani 1 1 d . . . . .
C16 C 0.8866(5) 0.8048(4) 0.2054(3) 0.0498(19) Uani 1 1 d . . . . .
C17 C 0.9155(5) 0.7597(4) 0.2202(3) 0.0483(18) Uani 1 1 d . . . . .
H17 H 0.963851 0.765170 0.214370 0.058 Uiso 1 1 calc R U . . .
C18 C 0.9241(6) 0.8598(4) 0.1767(4) 0.054(2) Uani 1 1 d . . . . .
H18 H 0.911334 0.899345 0.188998 0.065 Uiso 1 1 calc R U . . .
C19 C 1.0214(5) 0.8971(5) 0.2020(4) 0.056(2) Uani 1 1 d . . . . .
H19A H 1.036403 0.859126 0.192116 0.067 Uiso 1 1 calc R U . . .
H19B H 1.045736 0.921379 0.247110 0.067 Uiso 1 1 calc R U . . .
C20 C 1.0603(7) 0.9552(5) 0.1746(5) 0.083(3) Uani 1 1 d . . . . .
H20 H 1.033002 0.930055 0.128977 0.100 Uiso 1 1 calc R U . . .
C21 C 1.1593(7) 0.9825(7) 0.1968(6) 0.096(3) Uani 1 1 d . . . . .
H21A H 1.183514 1.015532 0.177352 0.144 Uiso 1 1 calc R U . . .
H21B H 1.166181 0.940114 0.184941 0.144 Uiso 1 1 calc R U . . .
H21C H 1.187877 1.008167 0.241363 0.144 Uiso 1 1 calc R U . . .
C22 C 1.0523(9) 1.0217(7) 0.1906(7) 0.107(4) Uani 1 1 d . . . . .
H22A H 0.993253 1.007219 0.173184 0.161 Uiso 1 1 calc R U . . .
H22B H 1.082628 1.055313 0.173806 0.161 Uiso 1 1 calc R U . . .
H22C H 1.075865 1.045944 0.235189 0.161 Uiso 1 1 calc R U . . .
C23 C 0.8809(5) 0.8236(4) 0.1060(3) 0.0523(19) Uani 1 1 d . . . . .
C24 C 0.8050(6) 0.8205(5) 0.0710(4) 0.054(2) Uani 1 1 d . . . . .
C25 C 0.7644(6) 0.7834(5) 0.0063(4) 0.061(2) Uani 1 1 d . . . . .
C26 C 0.7942(5) 0.7455(4) -0.0272(3) 0.0519(19) Uani 1 1 d . . . . .
C27 C 0.8704(6) 0.7468(5) 0.0075(4) 0.062(2) Uani 1 1 d . . . . .
C28 C 0.9071(5) 0.7825(4) 0.0715(3) 0.0499(19) Uani 1 1 d . . . . .
H28 H 0.953115 0.779174 0.093864 0.060 Uiso 1 1 calc R U . . .
C29 C 0.9055(7) 0.7052(5) -0.0263(4) 0.064(2) Uani 1 1 d . . . . .
H29 H 0.885068 0.702541 -0.069274 0.077 Uiso 1 1 calc R U . . .
C30 C 1.0042(7) 0.7498(6) -0.0003(5) 0.078(3) Uiso 1 1 d D . . . .
H30 H 1.040972 0.733469 0.015406 0.094 Uiso 1 1 calc R U . . .
C34 C 0.8718(6) 0.6289(5) -0.0315(4) 0.058(2) Uani 1 1 d . . . . .
C35 C 0.7952(6) 0.5719(5) -0.0795(4) 0.060(2) Uani 1 1 d . . . . .
C36 C 0.7658(5) 0.4955(5) -0.0842(4) 0.054(2) Uani 1 1 d . . . . .
C37 C 0.8073(5) 0.4781(5) -0.0376(3) 0.0493(19) Uani 1 1 d . . . . .
C38 C 0.8859(5) 0.5373(5) 0.0140(4) 0.0528(19) Uani 1 1 d . . . . .
C39 C 0.9143(5) 0.6108(5) 0.0162(4) 0.0483(18) Uani 1 1 d . . . . .
H39 H 0.963183 0.649573 0.050455 0.058 Uiso 1 1 calc R U . . .
C40 C 0.9267(5) 0.5167(5) 0.0654(4) 0.0525(19) Uani 1 1 d . . . . .
H40 H 0.913967 0.465695 0.046019 0.063 Uiso 1 1 calc R U . . .
C41 C 1.0270(5) 0.5693(6) 0.0976(4) 0.064(2) Uani 1 1 d . . . . .
H41A H 1.049484 0.562815 0.066595 0.077 Uiso 1 1 calc R U . . .
H41B H 1.040639 0.620729 0.112402 0.077 Uiso 1 1 calc R U . . .
C42 C 1.0702(5) 0.5547(5) 0.1516(4) 0.063(2) Uani 1 1 d . . . . .
H42 H 1.047672 0.561607 0.182978 0.075 Uiso 1 1 calc R U . . .
C43 C 1.1685(6) 0.6142(7) 0.1813(5) 0.081(3) Uani 1 1 d . . . . .
H43A H 1.195817 0.596729 0.158982 0.122 Uiso 1 1 calc R U . . .
H43B H 1.193256 0.621328 0.224308 0.122 Uiso 1 1 calc R U . . .
H43C H 1.176180 0.660560 0.178531 0.122 Uiso 1 1 calc R U . . .
C44 C 1.0507(7) 0.4720(6) 0.1284(4) 0.072(3) Uani 1 1 d . . . . .
H44A H 1.036093 0.453955 0.084345 0.108 Uiso 1 1 calc R U . . .
H44B H 1.003850 0.441270 0.136430 0.108 Uiso 1 1 calc R U . . .
H44C H 1.100086 0.470287 0.150262 0.108 Uiso 1 1 calc R U . . .
C45 C 0.7086(5) 0.3866(5) 0.1386(3) 0.0475(18) Uani 1 1 d . . . . .
H45 H 0.689700 0.344836 0.103943 0.057 Uiso 1 1 calc R U . . .
C46 C 0.5886(6) 0.3090(6) 0.1583(4) 0.067(2) Uani 1 1 d . . . . .
H46A H 0.590415 0.298919 0.195826 0.080 Uiso 1 1 calc R U . . .
H46B H 0.585859 0.268300 0.128559 0.080 Uiso 1 1 calc R U . . .
C47 C 0.5103(5) 0.3156(5) 0.1304(4) 0.060(2) Uani 1 1 d . . . . .
H47A H 0.513751 0.357091 0.159632 0.073 Uiso 1 1 calc R U . . .
H47B H 0.507518 0.324163 0.092158 0.073 Uiso 1 1 calc R U . . .
C48 C 0.6990(6) 0.7302(5) 0.2451(4) 0.060(2) Uani 1 1 d . . . . .
H48 H 0.676402 0.694721 0.261431 0.072 Uiso 1 1 calc R U . . .
C49 C 0.5853(6) 0.7590(6) 0.2450(4) 0.069(2) Uani 1 1 d . . . . .
H49A H 0.583941 0.804933 0.252884 0.083 Uiso 1 1 calc R U . . .
H49B H 0.587266 0.746098 0.281338 0.083 Uiso 1 1 calc R U . . .
C50 C 0.6912(6) 0.7872(5) -0.0250(3) 0.055(2) Uani 1 1 d . . . . .
H50 H 0.674650 0.814535 -0.001540 0.066 Uiso 1 1 calc R U . . .
C51 C 0.5681(6) 0.7565(5) -0.1168(4) 0.057(2) Uani 1 1 d . . . . .
C52 C 0.6892(6) 0.4394(6) -0.1372(4) 0.059(2) Uani 1 1 d . . . . .
H52 H 0.665114 0.453249 -0.167949 0.071 Uiso 1 1 calc R U . . .
C53 C 0.5763(6) 0.3120(6) -0.1969(4) 0.071(3) Uani 1 1 d . . . . .
H53A H 0.575834 0.265319 -0.203339 0.085 Uiso 1 1 calc R U . . .
H53B H 0.575811 0.323170 -0.233804 0.085 Uiso 1 1 calc R U . . .
C54 C 0.4944(6) 0.3033(6) -0.1875(4) 0.068(2) Uani 1 1 d . . . . .
H54A H 0.494329 0.291701 -0.150776 0.081 Uiso 1 1 calc R U . . .
H54B H 0.494435 0.349767 -0.181129 0.081 Uiso 1 1 calc R U . . .
C55 C 0.7370(5) 0.8406(4) 0.6650(4) 0.0471(18) Uani 1 1 d . . . . .
C56 C 0.7166(5) 0.8046(4) 0.7070(3) 0.0457(17) Uani 1 1 d . . . . .
C57 C 0.6482(5) 0.7979(4) 0.7231(3) 0.0395(15) Uani 1 1 d . . . . .
C58 C 0.6040(5) 0.8331(4) 0.6995(3) 0.0441(17) Uani 1 1 d . . . . .
C59 C 0.6252(5) 0.8660(4) 0.6603(3) 0.0439(17) Uani 1 1 d . . . . .
H59 H 0.593070 0.885691 0.643495 0.053 Uiso 1 1 calc R U . . .
C60 C 0.6919(4) 0.8730(4) 0.6428(3) 0.0433(17) Uani 1 1 d . . . . .
C61 C 0.5312(5) 0.8275(4) 0.7172(3) 0.0421(16) Uani 1 1 d . . . . .
H61 H 0.542008 0.817720 0.755597 0.051 Uiso 1 1 calc R U . . .
C62 C 0.5282(5) 0.9017(5) 0.7344(4) 0.0543(19) Uani 1 1 d . U . . .
H62 H 0.561467 0.941259 0.725587 0.065 Uiso 1 1 calc R U . . .
C63 C 0.4759(11) 0.9072(8) 0.7625(7) 0.114(4) Uani 1 1 d . U . . .
H63 H 0.414157 0.876430 0.737761 0.137 Uiso 1 1 calc R U . . .
C64 C 0.5128(18) 0.9121(17) 0.8325(13) 0.242(13) Uiso 1 1 d . . . . .
H64A H 0.502553 0.944731 0.859185 0.362 Uiso 1 1 d R U . . .
H64B H 0.573092 0.932537 0.845650 0.362 Uiso 1 1 d R U . . .
H64C H 0.487837 0.864033 0.835020 0.362 Uiso 1 1 d R U . . .
C66 C 0.4476(5) 0.7632(4) 0.6713(3) 0.0461(17) Uani 1 1 d . . . . .
C67 C 0.4163(5) 0.6937(4) 0.6752(3) 0.0446(17) Uani 1 1 d . . . . .
C68 C 0.3362(5) 0.6315(4) 0.6335(3) 0.0389(15) Uani 1 1 d . . . . .
C69 C 0.2851(5) 0.6379(4) 0.5799(3) 0.0435(17) Uani 1 1 d . . . . .
C70 C 0.3166(4) 0.7075(4) 0.5741(3) 0.0389(15) Uani 1 1 d . . . . .
C71 C 0.3946(5) 0.7661(4) 0.6185(3) 0.0419(16) Uani 1 1 d . . . . .
H71 H 0.414256 0.811311 0.613351 0.050 Uiso 1 1 calc R U . . .
C72 C 0.2658(5) 0.7153(4) 0.5184(3) 0.0433(16) Uani 1 1 d . . . . .
H72 H 0.206202 0.678476 0.506417 0.052 Uiso 1 1 calc R U . . .
C73 C 0.2696(5) 0.7900(4) 0.5312(3) 0.0482(18) Uani 1 1 d . . . . .
H73A H 0.327547 0.828269 0.542317 0.058 Uiso 1 1 calc R U . . .
H73B H 0.233565 0.788241 0.492732 0.058 Uiso 1 1 calc R U . . .
C74 C 0.2431(6) 0.8136(5) 0.5816(4) 0.063(2) Uani 1 1 d . . . . .
H74 H 0.285593 0.822224 0.620973 0.076 Uiso 1 1 calc R U . . .
C75 C 0.1582(7) 0.7551(6) 0.5748(5) 0.084(3) Uani 1 1 d . . . . .
H75A H 0.115035 0.741508 0.534954 0.126 Uiso 1 1 calc R U . . .
H75B H 0.144520 0.774527 0.607499 0.126 Uiso 1 1 calc R U . . .
H75C H 0.161009 0.711939 0.577474 0.126 Uiso 1 1 calc R U . . .
C76 C 0.2468(9) 0.8863(7) 0.5883(6) 0.095(4) Uani 1 1 d . . . . .
H76A H 0.304162 0.924288 0.599528 0.142 Uiso 1 1 calc R U . . .
H76B H 0.228799 0.899498 0.620361 0.142 Uiso 1 1 calc R U . . .
H76C H 0.209803 0.881815 0.549432 0.142 Uiso 1 1 calc R U . . .
C77 C 0.2850(4) 0.6908(4) 0.4625(3) 0.0369(15) Uani 1 1 d . . . . .
C78 C 0.2425(5) 0.6179(4) 0.4196(3) 0.0442(17) Uani 1 1 d . . . . .
C79 C 0.2626(5) 0.5977(4) 0.3702(3) 0.0419(16) Uani 1 1 d . . . . .
C80 C 0.3323(5) 0.6540(4) 0.3621(3) 0.0449(18) Uani 1 1 d . . . . .
C81 C 0.3745(5) 0.7262(4) 0.4031(3) 0.0404(16) Uani 1 1 d . . . . .
C82 C 0.3518(4) 0.7430(4) 0.4524(3) 0.0441(17) Uani 1 1 d . . . . .
H82 H 0.382775 0.792149 0.480823 0.053 Uiso 1 1 calc R U . . .
C83 C 0.4477(5) 0.7850(4) 0.3946(3) 0.0410(16) Uani 1 1 d . . . . .
H83 H 0.436891 0.764355 0.350565 0.049 Uiso 1 1 calc R U . . .
C84 C 0.4464(5) 0.8597(4) 0.4044(3) 0.0446(17) Uani 1 1 d . . . . .
H84A H 0.391562 0.848489 0.375639 0.054 Uiso 1 1 calc R U . . .
H84B H 0.451399 0.879704 0.446488 0.054 Uiso 1 1 calc R U . . .
C85 C 0.5022(6) 0.9866(5) 0.4006(4) 0.062(2) Uani 1 1 d . . . . .
H85A H 0.451228 0.972167 0.365894 0.094 Uiso 1 1 calc R U . . .
H85B H 0.549935 1.027231 0.400566 0.094 Uiso 1 1 calc R U . . .
H85C H 0.496404 1.001795 0.438899 0.094 Uiso 1 1 calc R U . . .
C86 C 0.5164(6) 0.9199(5) 0.3951(4) 0.057(2) Uani 1 1 d . . . . .
H86 H 0.572193 0.936292 0.427202 0.069 Uiso 1 1 calc R U . . .
C87 C 0.5127(9) 0.8877(6) 0.3308(6) 0.098(4) Uani 1 1 d . . . . .
H87A H 0.456142 0.866761 0.299657 0.146 Uiso 1 1 calc R U . . .
H87B H 0.527210 0.849537 0.329261 0.146 Uiso 1 1 calc R U . . .
H87C H 0.552373 0.926525 0.322738 0.146 Uiso 1 1 calc R U . . .
C88 C 0.5318(5) 0.7949(4) 0.4312(3) 0.0483(18) Uani 1 1 d . . . . .
C89 C 0.5624(5) 0.7530(5) 0.4061(3) 0.0506(19) Uani 1 1 d . . . . .
C90 C 0.6419(5) 0.7620(4) 0.4408(3) 0.0469(18) Uani 1 1 d . . . . .
C91 C 0.6925(5) 0.8141(4) 0.5042(4) 0.0459(17) Uani 1 1 d . . . . .
C92 C 0.6599(5) 0.8572(4) 0.5310(3) 0.0404(16) Uani 1 1 d . . . . .
C93 C 0.5820(5) 0.8446(4) 0.4945(3) 0.0413(16) Uani 1 1 d . . . . .
H93 H 0.560326 0.870968 0.512820 0.050 Uiso 1 1 calc R U . . .
C94 C 0.7130(5) 0.9115(4) 0.5978(3) 0.0397(15) Uani 1 1 d . . . . .
H94 H 0.772316 0.926237 0.605627 0.048 Uiso 1 1 calc R U . . .
C95 C 0.7091(6) 0.9837(4) 0.6100(4) 0.0517(19) Uani 1 1 d . . . . .
H95A H 0.650250 0.970385 0.599812 0.062 Uiso 1 1 calc R U . . .
H95B H 0.741235 1.014081 0.654288 0.062 Uiso 1 1 calc R U . . .
C96 C 0.7420(6) 1.0304(5) 0.5748(4) 0.059(2) Uani 1 1 d . . . . .
H96 H 0.722931 0.996936 0.532058 0.070 Uiso 1 1 calc R U . . .
C97 C 0.8409(7) 1.0711(6) 0.6065(6) 0.097(4) Uani 1 1 d . . . . .
H97A H 0.863544 1.084240 0.577112 0.145 Uiso 1 1 calc R U . . .
H97B H 0.858013 1.038696 0.620272 0.145 Uiso 1 1 calc R U . . .
H97C H 0.862159 1.115405 0.641821 0.145 Uiso 1 1 calc R U . . .
C98 C 0.7054(8) 1.0808(6) 0.5715(5) 0.083(3) Uani 1 1 d . . . . .
H98A H 0.644361 1.051426 0.553599 0.125 Uiso 1 1 calc R U . . .
H98B H 0.723259 1.107401 0.546039 0.125 Uiso 1 1 calc R U . . .
H98C H 0.725416 1.115697 0.612849 0.125 Uiso 1 1 calc R U . . .
C99 C 0.6724(6) 0.7191(5) 0.4124(4) 0.054(2) Uani 1 1 d . . . . .
H99 H 0.638563 0.685658 0.371141 0.065 Uiso 1 1 calc R U . . .
C100 C 0.7782(5) 0.6842(4) 0.4112(4) 0.0525(19) Uani 1 1 d . . . . .
H10D H 0.839847 0.715014 0.429374 0.063 Uiso 1 1 calc R U . . .
H10E H 0.757322 0.673984 0.366795 0.063 Uiso 1 1 calc R U . . .
C101 C 0.7657(5) 0.7700(4) 0.7265(3) 0.0488(18) Uani 1 1 d . . . . .
H101 H 0.807925 0.773493 0.712755 0.059 Uiso 1 1 calc R U . . .
C102 C 0.7976(6) 0.6971(5) 0.7817(4) 0.057(2) Uani 1 1 d . . . . .
H10F H 0.803255 0.697914 0.823178 0.069 Uiso 1 1 calc R U . . .
H10G H 0.854474 0.725009 0.783895 0.069 Uiso 1 1 calc R U . . .
C103 C 0.7568(5) 0.6190(4) 0.7383(4) 0.0530(19) Uani 1 1 d . . . . .
H10H H 0.747701 0.617861 0.696373 0.064 Uiso 1 1 calc R U . . .
H10I H 0.701463 0.590356 0.738281 0.064 Uiso 1 1 calc R U . . .
C104 C 0.8086(6) 0.5823(4) 0.7547(4) 0.056(2) Uani 1 1 d . . . . .
H10J H 0.861372 0.607438 0.750228 0.067 Uiso 1 1 calc R U . . .
H10K H 0.822901 0.587942 0.798083 0.067 Uiso 1 1 calc R U . . .
C105 C 0.3091(6) 0.5620(5) 0.6401(4) 0.054(2) Uani 1 1 d . . . . .
H105 H 0.344404 0.558757 0.673450 0.065 Uiso 1 1 calc R U . . .
C106 C 0.2081(6) 0.4304(5) 0.6097(4) 0.059(2) Uani 1 1 d . . . . .
H10L H 0.146411 0.400188 0.590400 0.070 Uiso 1 1 calc R U . . .
H10M H 0.227597 0.439769 0.653898 0.070 Uiso 1 1 calc R U . . .
C107 C 0.2194(6) 0.5226(5) 0.3305(3) 0.055(2) Uani 1 1 d . . . . .
H107 H 0.175585 0.489195 0.337603 0.066 Uiso 1 1 calc R U . . .
C33 C 0.9925(14) 0.8200(13) -0.0716(8) 0.182(8) Uiso 1 1 d D . . . .
H33A H 1.023165 0.808704 -0.094032 0.273 Uiso 1 1 calc R U . . .
H33B H 0.998468 0.867436 -0.069597 0.273 Uiso 1 1 calc R U . . .
H33C H 0.933336 0.782114 -0.092717 0.273 Uiso 1 1 calc R U . . .
C32 C 1.1252(12) 0.8650(13) 0.0267(10) 0.194(9) Uiso 1 1 d D . . . .
H32A H 1.145589 0.831924 0.015680 0.291 Uiso 1 1 calc R U . . .
H32B H 1.143247 0.884191 0.071195 0.291 Uiso 1 1 calc R U . . .
H32C H 1.147848 0.905541 0.013536 0.291 Uiso 1 1 calc R U . . .
C31 C 1.0286(11) 0.8229(8) -0.0053(8) 0.155(7) Uiso 1 1 d D . . . .
H31 H 1.008257 0.847769 0.019978 0.186 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C105 N00L C106 121.1(7) . . ?
C45 N1 C46 121.5(7) . . ?
C2 C1 C6 115.4(6) . . ?
C2 C1 C40 121.8(7) . . ?
C6 C1 C40 122.8(7) . . ?
C48 N2 C49 123.9(8) . . ?
C1 C2 O2 122.2(6) . . ?
C1 C2 C3 122.1(7) . . ?
O2 C2 C3 115.6(7) . . ?
C50 N3 C51 120.9(7) . . ?
C4 C3 C45 122.4(8) . . ?
C4 C3 C2 119.8(8) . . ?
C45 C3 C2 117.6(7) . . ?
C52 N4 C53 124.3(8) . . ?
O1 C4 C3 120.7(7) . . ?
O1 C4 C5 119.3(7) . . ?
C3 C4 C5 120.0(7) . . ?
C107 N5 C104 123.9(8) . 2_666 ?
C6 C5 C4 116.3(7) . . ?
C6 C5 C7 124.1(7) . . ?
C4 C5 C7 119.6(7) . . ?
C99 N6 C100 125.3(8) . . ?
C5 C6 C1 126.3(7) . . ?
C101 N7 C102 120.7(7) . . ?
C5 C7 C12 112.1(6) . . ?
C5 C7 C8 111.8(7) . . ?
C12 C7 C8 110.8(7) . . ?
C100 C8M C106 110.0(7) 2_666 . ?
C9 C8 C7 113.4(7) . . ?
C10 C9 C11 109.8(7) . . ?
C10 C9 C8 107.9(7) . . ?
C11 C9 C8 114.3(8) . . ?
C13 C12 C17 117.0(7) . . ?
C13 C12 C7 119.9(8) . . ?
C17 C12 C7 123.0(7) . . ?
C12 C13 O3 122.9(7) . . ?
C12 C13 C14 122.4(9) . . ?
O3 C13 C14 114.7(8) . . ?
C48 C14 C15 120.7(8) . . ?
C48 C14 C13 120.5(9) . . ?
C15 C14 C13 118.6(9) . . ?
O4 C15 C14 121.6(8) . . ?
O4 C15 C16 119.5(7) . . ?
C14 C15 C16 118.9(7) . . ?
C17 C16 C15 117.0(7) . . ?
C17 C16 C18 124.9(8) . . ?
C15 C16 C18 117.9(7) . . ?
C16 C17 C12 125.8(8) . . ?
C23 C18 C16 110.9(7) . . ?
C23 C18 C19 112.7(7) . . ?
C16 C18 C19 112.3(7) . . ?
C18 C19 C20 112.6(7) . . ?
C22 C20 C19 117.1(11) . . ?
C22 C20 C21 107.8(9) . . ?
C19 C20 C21 108.4(8) . . ?
C28 C23 C24 115.4(7) . . ?
C28 C23 C18 121.8(7) . . ?
C24 C23 C18 122.3(7) . . ?
O5 C24 C25 118.0(7) . . ?
O5 C24 C23 120.8(7) . . ?
C25 C24 C23 120.8(8) . . ?
C24 C25 C26 122.3(8) . . ?
C24 C25 C50 116.6(8) . . ?
C26 C25 C50 121.1(7) . . ?
O6 C26 C25 122.7(7) . . ?
O6 C26 C27 119.4(7) . . ?
C25 C26 C27 117.9(7) . . ?
C28 C27 C26 117.7(8) . . ?
C28 C27 C29 121.7(7) . . ?
C26 C27 C29 120.4(7) . . ?
C27 C28 C23 125.5(7) . . ?
C34 C29 C27 114.1(8) . . ?
C34 C29 C30 113.1(8) . . ?
C27 C29 C30 112.5(8) . . ?
C31 C30 C29 107.0(10) . . ?
C35 C34 C39 117.8(8) . . ?
C35 C34 C29 121.8(8) . . ?
C39 C34 C29 120.3(8) . . ?
O7 C35 C34 123.9(9) . . ?
O7 C35 C36 116.2(8) . . ?
C34 C35 C36 119.6(7) . . ?
C37 C36 C52 121.6(8) . . ?
C37 C36 C35 122.1(8) . . ?
C52 C36 C35 116.2(7) . . ?
O8 C37 C36 120.5(7) . . ?
O8 C37 C38 120.6(7) . . ?
C36 C37 C38 118.8(8) . . ?
C39 C38 C37 117.6(7) . . ?
C39 C38 C40 124.8(8) . . ?
C37 C38 C40 117.2(8) . . ?
C38 C39 C34 123.6(8) . . ?
C1 C40 C38 109.3(6) . . ?
C1 C40 C41 112.9(7) . . ?
C38 C40 C41 111.4(7) . . ?
C42 C41 C40 113.7(7) . . ?
C41 C42 C44 109.8(8) . . ?
C41 C42 C43 107.8(8) . . ?
C44 C42 C43 113.1(8) . . ?
N1 C45 C3 123.0(8) . . ?
N1 C46 C47 108.7(8) . . ?
C51 C47 C46 108.2(7) 2_665 . ?
N2 C48 C14 124.4(9) . . ?
N2 C49 C54 108.9(7) . 2_665 ?
N3 C50 C25 122.5(8) . . ?
N3 C51 C47 109.4(7) . 2_665 ?
N4 C52 C36 122.6(8) . . ?
N4 C53 C54 111.2(7) . . ?
C49 C54 C53 109.8(7) 2_665 . ?
O15 C55 C60 124.4(6) . . ?
O15 C55 C56 116.5(6) . . ?
C60 C55 C56 119.1(7) . . ?
C57 C56 C55 121.6(6) . . ?
C57 C56 C101 122.9(6) . . ?
C55 C56 C101 115.2(7) . . ?
O16 C57 C56 120.8(6) . . ?
O16 C57 C58 122.1(7) . . ?
C56 C57 C58 117.1(6) . . ?
C59 C58 C57 119.0(7) . . ?
C59 C58 C61 123.0(6) . . ?
C57 C58 C61 117.8(6) . . ?
C58 C59 C60 125.3(7) . . ?
C55 C60 C59 117.6(6) . . ?
C55 C60 C94 119.6(6) . . ?
C59 C60 C94 122.7(6) . . ?
C66 C61 C58 113.0(6) . . ?
C66 C61 C62 111.8(6) . . ?
C58 C61 C62 114.7(6) . . ?
C63 C62 C61 119.2(8) . . ?
C62 C63 C65 95.1(18) . . ?
C62 C63 C64 109.7(16) . . ?
C65 C63 C64 93.2(19) . . ?
C67 C66 C71 114.6(7) . . ?
C67 C66 C61 122.1(6) . . ?
C71 C66 C61 123.2(7) . . ?
C66 C67 C68 123.9(7) . . ?
C66 C67 O9 121.5(7) . . ?
C68 C67 O9 114.6(6) . . ?
C67 C68 C105 120.5(7) . . ?
C67 C68 C69 118.7(6) . . ?
C105 C68 C69 120.5(7) . . ?
O10 C69 C70 121.7(6) . . ?
O10 C69 C68 120.0(6) . . ?
C70 C69 C68 118.3(7) . . ?
C71 C70 C69 118.9(6) . . ?
C71 C70 C72 121.7(6) . . ?
C69 C70 C72 119.4(6) . . ?
C70 C71 C66 125.5(7) . . ?
C70 C72 C73 115.3(6) . . ?
C70 C72 C77 110.5(6) . . ?
C73 C72 C77 114.0(6) . . ?
C74 C73 C72 116.5(6) . . ?
C76 C74 C73 111.4(8) . . ?
C76 C74 C75 111.6(9) . . ?
C73 C74 C75 114.1(8) . . ?
C78 C77 C82 115.0(6) . . ?
C78 C77 C72 124.3(6) . . ?
C82 C77 C72 120.7(6) . . ?
O11 C78 C79 116.6(7) . . ?
O11 C78 C77 120.8(6) . . ?
C79 C78 C77 122.6(7) . . ?
C78 C79 C107 119.3(7) . . ?
C78 C79 C80 120.0(6) . . ?
C107 C79 C80 120.6(7) . . ?
O12 C80 C81 122.6(7) . . ?
O12 C80 C79 118.6(6) . . ?
C81 C80 C79 118.7(6) . . ?
C80 C81 C82 118.6(7) . . ?
C80 C81 C83 118.5(6) . . ?
C82 C81 C83 122.8(6) . . ?
C81 C82 C77 125.0(7) . . ?
C88 C83 C81 112.1(6) . . ?
C88 C83 C84 114.3(6) . . ?
C81 C83 C84 112.5(6) . . ?
C86 C84 C83 115.0(6) . . ?
C87 C86 C84 109.0(8) . . ?
C87 C86 C85 110.3(7) . . ?
C84 C86 C85 108.9(7) . . ?
C89 C88 C93 116.4(7) . . ?
C89 C88 C83 121.4(7) . . ?
C93 C88 C83 122.1(7) . . ?
O13 C89 C88 121.7(7) . . ?
O13 C89 C90 116.6(7) . . ?
C88 C89 C90 121.6(7) . . ?
C89 C90 C99 119.9(7) . . ?
C89 C90 C91 120.7(7) . . ?
C99 C90 C91 119.4(7) . . ?
O14 C91 C90 120.1(7) . . ?
O14 C91 C92 122.1(7) . . ?
C90 C91 C92 117.8(7) . . ?
C93 C92 C91 117.9(7) . . ?
C93 C92 C94 124.6(6) . . ?
C91 C92 C94 117.5(6) . . ?
C92 C93 C88 125.5(7) . . ?
C92 C94 C60 110.7(6) . . ?
C92 C94 C95 113.0(6) . . ?
C60 C94 C95 113.5(6) . . ?
C96 C95 C94 116.5(7) . . ?
C95 C96 C98 110.4(7) . . ?
C95 C96 C97 107.1(7) . . ?
C98 C96 C97 115.1(8) . . ?
N6 C99 C90 124.1(8) . . ?
N6 C100 C8M 110.4(6) . 2_666 ?
N7 C101 C56 120.4(7) . . ?
N7 C102 C103 113.5(7) . . ?
C102 C103 C104 113.6(7) . . ?
N5 C104 C103 112.7(7) 2_666 . ?
N00L C105 C68 122.3(7) . . ?
N00L C106 C8M 108.5(6) . . ?
N5 C107 C79 125.7(8) . . ?
C30 C31 C32 103.4(14) . . ?
C30 C31 C33 115.2(15) . . ?
C32 C31 C33 114.3(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
N00L C105 1.319(11) . ?
N00L C106 1.480(10) . ?
O1 C4 1.313(10) . ?
N1 C45 1.301(10) . ?
N1 C46 1.492(12) . ?
C1 C2 1.371(12) . ?
C1 C6 1.413(11) . ?
C1 C40 1.505(11) . ?
C65 C63 1.56(4) . ?
O2 C2 1.398(9) . ?
N2 C48 1.337(11) . ?
N2 C49 1.468(11) . ?
C2 C3 1.456(11) . ?
O3 C13 1.384(11) . ?
N3 C50 1.317(10) . ?
N3 C51 1.498(11) . ?
C3 C4 1.384(12) . ?
C3 C45 1.403(12) . ?
O4 C15 1.299(9) . ?
N4 C52 1.304(12) . ?
N4 C53 1.418(12) . ?
C4 C5 1.443(12) . ?
O5 C24 1.327(9) . ?
N5 C107 1.335(10) . ?
N5 C104 1.420(10) 2_666 ?
C5 C6 1.391(11) . ?
C5 C7 1.511(11) . ?
O6 C26 1.320(9) . ?
N6 C99 1.271(10) . ?
N6 C100 1.451(10) . ?
O7 C35 1.325(9) . ?
N7 C101 1.321(9) . ?
N7 C102 1.451(10) . ?
C7 C12 1.518(11) . ?
C7 C8 1.568(12) . ?
O8 C37 1.334(10) . ?
C8M C100 1.519(11) 2_666 ?
C8M C106 1.561(12) . ?
C8 C9 1.533(11) . ?
O9 C67 1.406(8) . ?
C9 C10 1.516(12) . ?
C9 C11 1.527(13) . ?
O10 C69 1.321(9) . ?
O11 C78 1.350(9) . ?
O12 C80 1.344(9) . ?
C12 C13 1.367(12) . ?
C12 C17 1.405(12) . ?
O13 C89 1.370(10) . ?
C13 C14 1.434(12) . ?
O14 C91 1.294(9) . ?
C14 C48 1.345(13) . ?
C14 C15 1.422(14) . ?
O15 C55 1.360(9) . ?
C15 C16 1.474(12) . ?
O16 C57 1.307(8) . ?
C16 C17 1.354(10) . ?
C16 C18 1.515(11) . ?
C18 C23 1.514(11) . ?
C18 C19 1.534(12) . ?
C19 C20 1.544(13) . ?
C20 C22 1.470(16) . ?
C20 C21 1.597(16) . ?
C23 C28 1.408(11) . ?
C23 C24 1.418(11) . ?
C24 C25 1.392(11) . ?
C25 C26 1.405(12) . ?
C25 C50 1.430(12) . ?
C26 C27 1.441(11) . ?
C27 C28 1.377(11) . ?
C27 C29 1.539(12) . ?
C29 C34 1.441(13) . ?
C29 C30 1.552(15) . ?
C30 C31 1.475(9) . ?
C34 C35 1.383(13) . ?
C34 C39 1.437(11) . ?
C35 C36 1.453(13) . ?
C36 C37 1.398(11) . ?
C36 C52 1.426(12) . ?
C37 C38 1.444(11) . ?
C38 C39 1.415(12) . ?
C38 C40 1.523(11) . ?
C40 C41 1.583(11) . ?
C41 C42 1.504(12) . ?
C42 C44 1.574(14) . ?
C42 C43 1.579(13) . ?
C46 C47 1.529(12) . ?
C47 C51 1.515(12) 2_665 ?
C49 C54 1.528(13) 2_665 ?
C53 C54 1.572(13) . ?
C55 C60 1.379(10) . ?
C55 C56 1.441(11) . ?
C56 C57 1.413(10) . ?
C56 C101 1.455(10) . ?
C57 C58 1.429(10) . ?
C58 C59 1.346(10) . ?
C58 C61 1.520(10) . ?
C59 C60 1.401(10) . ?
C60 C94 1.539(9) . ?
C61 C66 1.474(11) . ?
C61 C62 1.575(11) . ?
C62 C63 1.377(16) . ?
C63 C64 1.60(3) . ?
C66 C67 1.387(11) . ?
C66 C71 1.420(10) . ?
C67 C68 1.405(11) . ?
C68 C105 1.416(10) . ?
C68 C69 1.456(10) . ?
C69 C70 1.409(10) . ?
C70 C71 1.377(10) . ?
C70 C72 1.509(9) . ?
C72 C73 1.525(10) . ?
C72 C77 1.530(10) . ?
C73 C74 1.504(12) . ?
C74 C76 1.495(14) . ?
C74 C75 1.506(14) . ?
C77 C78 1.390(10) . ?
C77 C82 1.421(10) . ?
C78 C79 1.382(10) . ?
C79 C107 1.400(11) . ?
C79 C80 1.468(11) . ?
C80 C81 1.363(10) . ?
C81 C82 1.398(10) . ?
C81 C83 1.537(10) . ?
C83 C88 1.492(10) . ?
C83 C84 1.575(10) . ?
C84 C86 1.529(11) . ?
C85 C86 1.541(11) . ?
C86 C87 1.521(13) . ?
C88 C89 1.375(10) . ?
C88 C93 1.416(10) . ?
C89 C90 1.415(10) . ?
C90 C99 1.424(11) . ?
C90 C91 1.431(11) . ?
C91 C92 1.442(10) . ?
C92 C93 1.369(10) . ?
C92 C94 1.505(10) . ?
C94 C95 1.543(10) . ?
C95 C96 1.499(12) . ?
C96 C98 1.507(13) . ?
C96 C97 1.555(14) . ?
C102 C103 1.479(12) . ?
C103 C104 1.516(10) . ?
C33 C31 1.531(9) . ?
C32 C31 1.518(10) . ?
