#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/43/7104311.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_7104311
loop_
_publ_author_name
'Kuberski, Bogumił'
'Szumna, Agnieszka'
_publ_section_title
;
 A self-assembled chiral capsule with polar interior.
;
_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1959
_journal_page_last               1961
_journal_paper_doi               10.1039/b820990a
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         '(C84H100N4O16)2 (CH3NO2)10 (H2O)4.5'
_chemical_formula_sum            'C178 H239 N18 O56.5'
_chemical_formula_weight         3534.87
_chemical_name_common            'resorcin(4)arene capsule'
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.348(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.0262(11)
_cell_length_b                   18.6448(6)
_cell_length_c                   33.9434(9)
_cell_measurement_reflns_used    174687
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.63
_cell_measurement_theta_min      2.68
_cell_volume                     18489.3(10)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    X-Seed
_computing_publication_material  X-Seed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF 99'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega 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  0.0628
_diffrn_reflns_av_sigmaI/netI    0.1094
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            174687
_diffrn_reflns_theta_full        28.63
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  1.04823
_exptl_absorpt_correction_T_min  0.93362
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7540
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2262
_refine_ls_number_reflns         23415
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.089
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1091P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.1894
_reflns_number_gt                11769
_reflns_number_total             23415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820990a.txt
_cod_data_source_block           l413_c2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C2 '
_cod_original_formula_sum        'C178 H239 N18 O56.50'
_cod_database_code               7104311
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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 0.86768(15) 1.0659(3) 0.66514(14) 0.0290(11) Uani 1 1 d . . .
C2 C 0.88731(16) 1.0427(3) 0.70449(15) 0.0323(11) Uani 1 1 d . . .
C3 C 0.90143(15) 0.9711(3) 0.71294(14) 0.0311(11) Uani 1 1 d . . .
C4 C 0.89443(15) 0.9217(2) 0.68132(15) 0.0296(11) Uani 1 1 d . . .
C5 C 0.87578(15) 0.9432(3) 0.64123(14) 0.0284(10) Uani 1 1 d . . .
C6 C 0.86257(15) 1.0143(3) 0.63436(15) 0.0295(11) Uani 1 1 d . . .
H6 H 0.8494 1.0288 0.6074 0.035 Uiso 1 1 calc R . .
O7 O 0.89477(11) 1.08760(19) 0.73755(11) 0.0401(9) Uani 1 1 d . . .
H7 H 0.8855 1.1290 0.7301 0.060 Uiso 1 1 calc R . .
O8 O 0.90733(11) 0.85084(18) 0.68763(10) 0.0335(8) Uani 1 1 d . . .
H8 H 0.9193 0.8443 0.7123 0.050 Uiso 1 1 calc R . .
C9 C 0.92697(17) 0.9533(3) 0.75589(16) 0.0378(12) Uani 1 1 d . . .
H9A H 0.9420 0.9060 0.7561 0.045 Uiso 1 1 calc R . .
H9B H 0.9512 0.9896 0.7652 0.045 Uiso 1 1 calc R . .
N10 N 0.89599(14) 0.9515(2) 0.78448(12) 0.0369(10) Uani 1 1 d . . .
H10A H 0.8719 0.9213 0.7742 0.044 Uiso 1 1 calc R . .
H10B H 0.8842 0.9967 0.7860 0.044 Uiso 1 1 calc R . .
C11 C 0.91916(19) 0.9269(3) 0.82665(15) 0.0469(14) Uani 1 1 d . B .
H11 H 0.9360 0.8815 0.8241 0.056 Uiso 1 1 calc R . .
C12 C 0.8820(2) 0.9092(3) 0.84929(16) 0.0453(14) Uani 1 1 d . . .
O13 O 0.85476(15) 0.8584(3) 0.83467(13) 0.0634(12) Uani 1 1 d . . .
O14 O 0.88123(17) 0.9438(2) 0.88077(12) 0.0638(12) Uani 1 1 d . . .
C15 C 0.9548(2) 0.9835(5) 0.8480(2) 0.083(3) Uani 1 1 d . . .
H15A H 0.9727 0.9966 0.8279 0.099 Uiso 1 1 calc R A 1
H15B H 0.9369 1.0266 0.8515 0.099 Uiso 1 1 calc R A 1
C16A C 0.9873(3) 0.9746(6) 0.8851(2) 0.057(3) Uani 0.50 1 d PG B 1
C17A C 0.9912(4) 1.0196(7) 0.9183(3) 0.175(14) Uani 0.50 1 d PG B 1
H17A H 0.9719 1.0604 0.9167 0.210 Uiso 0.50 1 calc PR B 1
C18A C 1.0234(4) 1.0049(9) 0.9540(3) 0.128(10) Uani 0.50 1 d PG B 1
H18A H 1.0261 1.0357 0.9767 0.153 Uiso 0.50 1 calc PR B 1
C19A C 1.0517(3) 0.9453(9) 0.9563(3) 0.128(11) Uani 0.50 1 d PG B 1
H19A H 1.0737 0.9352 0.9806 0.154 Uiso 0.50 1 calc PR B 1
C20A C 1.0477(4) 0.9003(7) 0.9230(4) 0.160(11) Uani 0.50 1 d PG B 1
H20A H 1.0670 0.8595 0.9246 0.192 Uiso 0.50 1 calc PR B 1
C21A C 1.0155(4) 0.9149(6) 0.8874(3) 0.119(8) Uani 0.50 1 d PG B 1
H21A H 1.0128 0.8842 0.8646 0.143 Uiso 0.50 1 calc PR B 1
C16B C 1.0040(3) 0.9537(5) 0.8411(3) 0.060(3) Uiso 0.50 1 d PG B 2
C17B C 1.0211(3) 0.8842(4) 0.8427(3) 0.065(4) Uiso 0.50 1 d PG B 2
H17B H 1.0038 0.8455 0.8496 0.078 Uiso 0.50 1 calc PR B 2
C18B C 1.0636(3) 0.8713(5) 0.8342(3) 0.083(5) Uiso 0.50 1 d PG B 2
H18B H 1.0753 0.8239 0.8353 0.100 Uiso 0.50 1 calc PR B 2
C19B C 1.0889(3) 0.9280(7) 0.8241(4) 0.079(5) Uiso 0.50 1 d PG B 2
H19B H 1.1179 0.9192 0.8183 0.095 Uiso 0.50 1 calc PR B 2
C20B C 1.0718(4) 0.9975(6) 0.8225(4) 0.110(6) Uiso 0.50 1 d PG B 2
H20B H 1.0891 1.0362 0.8156 0.133 Uiso 0.50 1 calc PR B 2
C21B C 1.0294(4) 1.0103(4) 0.8310(4) 0.090(5) Uiso 0.50 1 d PG B 2
H21B H 1.0177 1.0578 0.8298 0.108 Uiso 0.50 1 calc PR B 2
C22 C 0.86991(15) 0.8894(3) 0.60705(14) 0.0298(11) Uani 1 1 d . D .
H22 H 0.8920 0.8495 0.6169 0.036 Uiso 1 1 calc R . .
C23 C 0.88086(17) 0.9179(3) 0.56760(16) 0.0417(13) Uani 1 1 d . . .
H23A H 0.8607 0.8933 0.5443 0.050 Uiso 1 1 calc R C 1
H23B H 0.8736 0.9697 0.5652 0.050 Uiso 1 1 calc R C 1
C24A C 0.9319(5) 0.9071(8) 0.5648(4) 0.053(3) Uiso 0.50 1 d P D 1
H24A H 0.9393 0.8552 0.5702 0.064 Uiso 0.50 1 calc PR D 1
C25A C 0.9649(5) 0.9496(16) 0.5976(5) 0.131(10) Uani 0.50 1 d P D 1
H25A H 0.9675 0.9987 0.5881 0.196 Uiso 0.50 1 calc PR D 1
H25B H 0.9950 0.9266 0.6034 0.196 Uiso 0.50 1 calc PR D 1
H25C H 0.9532 0.9506 0.6223 0.196 Uiso 0.50 1 calc PR D 1
C26A C 0.9393(6) 0.9232(11) 0.5245(4) 0.076(4) Uani 0.50 1 d P D 1
H26A H 0.9224 0.9668 0.5140 0.114 Uiso 0.50 1 calc PR D 1
H26B H 0.9283 0.8830 0.5062 0.114 Uiso 0.50 1 calc PR D 1
H26C H 0.9720 0.9306 0.5264 0.114 Uiso 0.50 1 calc PR D 1
C24B C 0.9299(4) 0.9474(7) 0.5733(4) 0.043(3) Uiso 0.50 1 d P D 2
H24B H 0.9372 0.9791 0.5977 0.051 Uiso 0.50 1 calc PR D 2
C25B C 0.9645(5) 0.8851(8) 0.5788(5) 0.066(4) Uiso 0.50 1 d P D 2
H25D H 0.9957 0.9042 0.5869 0.099 Uiso 1 1 calc R D 2
H25E H 0.9609 0.8589 0.5532 0.099 Uiso 1 1 calc R D 2
H25F H 0.9590 0.8524 0.5998 0.099 Uiso 1 1 calc R D 2
C26B C 0.9354(5) 0.9892(10) 0.5368(5) 0.076(5) Uani 0.50 1 d P D 2
H26D H 0.9667 1.0076 0.5414 0.114 Uiso 0.50 1 calc PR D 2
H26E H 0.9137 1.0294 0.5322 0.114 Uiso 0.50 1 calc PR D 2
H26F H 0.9292 0.9578 0.5130 0.114 Uiso 0.50 1 calc PR D 2
C31 C 0.82161(15) 0.8567(2) 0.59956(13) 0.0250(10) Uani 1 1 d . . .
C32 C 0.81377(15) 0.7925(2) 0.61795(13) 0.0255(10) Uani 1 1 d . D .
C33 C 0.77054(16) 0.7609(2) 0.61053(14) 0.0288(10) Uani 1 1 d . . .
C34 C 0.73356(15) 0.7964(2) 0.58512(14) 0.0282(10) Uani 1 1 d . D .
C35 C 0.74008(16) 0.8608(3) 0.56575(14) 0.0283(10) Uani 1 1 d . . .
C36 C 0.78406(16) 0.8897(3) 0.57372(13) 0.0278(10) Uani 1 1 d . D .
H36 H 0.7888 0.9336 0.5611 0.033 Uiso 1 1 calc R . .
O37 O 0.84769(10) 0.75497(17) 0.64353(9) 0.0310(7) Uani 1 1 d . . .
H37 H 0.8727 0.7767 0.6459 0.047 Uiso 1 1 calc R D .
O38 O 0.68999(11) 0.76861(16) 0.57744(10) 0.0354(8) Uani 1 1 d . . .
H38 H 0.6903 0.7294 0.5897 0.053 Uiso 1 1 calc R D .
C39 C 0.76731(16) 0.6887(2) 0.62853(13) 0.0281(10) Uani 1 1 d . D .
H39A H 0.7922 0.6577 0.6234 0.034 Uiso 1 1 calc R . .
H39B H 0.7378 0.6663 0.6153 0.034 Uiso 1 1 calc R . .
N40 N 0.77083(13) 0.6933(2) 0.67348(11) 0.0280(9) Uani 1 1 d . . .
H40A H 0.7957 0.7214 0.6849 0.034 Uiso 1 1 calc R D .
H40B H 0.7451 0.7159 0.6777 0.034 Uiso 1 1 calc R . .
C41 C 0.77569(16) 0.6223(3) 0.69494(14) 0.0291(10) Uani 1 1 d . D .
H41 H 0.7541 0.5882 0.6775 0.035 Uiso 1 1 calc R . .
C42 C 0.75819(18) 0.6344(3) 0.73437(15) 0.0323(11) Uani 1 1 d . . .
O43 O 0.78261(12) 0.60745(19) 0.76670(10) 0.0394(8) Uani 1 1 d . D .
O44 O 0.72255(12) 0.66834(19) 0.73063(11) 0.0399(8) Uani 1 1 d . D .
C45 C 0.82374(16) 0.5922(2) 0.69973(14) 0.0286(10) Uani 1 1 d . . .
H45A H 0.8398 0.6205 0.6826 0.034 Uiso 1 1 calc R D .
H45B H 0.8406 0.5987 0.7282 0.034 Uiso 1 1 calc R . .
C46 C 0.82565(16) 0.5140(3) 0.68874(15) 0.0305(11) Uani 1 1 d . D .
C47 C 0.8000(2) 0.4629(3) 0.7031(2) 0.0517(16) Uani 1 1 d . . .
H47 H 0.7815 0.4774 0.7209 0.062 Uiso 1 1 calc R D .
C48 C 0.8005(3) 0.3913(3) 0.6924(2) 0.0670(19) Uani 1 1 d . D .
H48 H 0.7818 0.3576 0.7020 0.080 Uiso 1 1 calc R . .
C49 C 0.8286(2) 0.3692(3) 0.6677(2) 0.0533(16) Uani 1 1 d . . .
H49 H 0.8302 0.3199 0.6610 0.064 Uiso 1 1 calc R D .
C50 C 0.8538(2) 0.4178(3) 0.65320(19) 0.0507(15) Uani 1 1 d . D .
H50 H 0.8728 0.4026 0.6360 0.061 Uiso 1 1 calc R . .
C51 C 0.85240(18) 0.4901(3) 0.66305(15) 0.0359(12) Uani 1 1 d . . .
H51 H 0.8700 0.5237 0.6520 0.043 Uiso 1 1 calc R D .
C52 C 0.70000(15) 0.8979(2) 0.53652(14) 0.0273(10) Uani 1 1 d . D .
H52 H 0.6762 0.8603 0.5272 0.033 Uiso 1 1 calc R . .
C53 C 0.71310(17) 0.9270(3) 0.49855(14) 0.0334(11) Uani 1 1 d . . .
H53A H 0.6864 0.9523 0.4817 0.040 Uiso 1 1 calc R D .
H53B H 0.7380 0.9624 0.5068 0.040 Uiso 1 1 calc R . .
C54 C 0.72866(19) 0.8691(3) 0.47295(16) 0.0475(14) Uani 1 1 d . D .
H54 H 0.7549 0.8427 0.4904 0.057 Uiso 1 1 calc R . .
C55 C 0.6914(2) 0.8158(4) 0.45622(19) 0.0630(18) Uani 1 1 d . . .
H55A H 0.6629 0.8414 0.4445 0.095 Uiso 1 1 calc R D .
H55B H 0.6867 0.7844 0.4781 0.095 Uiso 1 1 calc R . .
H55C H 0.7004 0.7869 0.4352 0.095 Uiso 1 1 calc R . .
C56 C 0.7452(2) 0.9034(4) 0.43757(19) 0.0670(19) Uani 1 1 d . . .
H56A H 0.7221 0.9370 0.4232 0.100 Uiso 1 1 calc R D .
H56B H 0.7502 0.8657 0.4189 0.100 Uiso 1 1 calc R . .
H56C H 0.7740 0.9291 0.4481 0.100 Uiso 1 1 calc R . .
C61 C 0.67790(15) 0.9554(3) 0.55884(13) 0.0260(10) Uani 1 1 d . . .
C62 C 0.64066(15) 0.9371(2) 0.57493(13) 0.0248(10) Uani 1 1 d . D .
C63 C 0.61708(15) 0.9895(2) 0.59231(13) 0.0259(10) Uani 1 1 d . . .
C64 C 0.63390(15) 1.0595(3) 0.59644(13) 0.0268(10) Uani 1 1 d . D .
C65 C 0.67013(15) 1.0789(2) 0.57986(13) 0.0257(10) Uani 1 1 d . . .
C66 C 0.69141(16) 1.0259(2) 0.56163(13) 0.0266(10) Uani 1 1 d . D .
H66 H 0.7165 1.0394 0.5506 0.032 Uiso 1 1 calc R . .
O67 O 0.62228(10) 0.86952(17) 0.57344(9) 0.0308(7) Uani 1 1 d . . .
H67 H 0.6370 0.8417 0.5617 0.046 Uiso 1 1 calc R D .
O68 O 0.61386(11) 1.11154(17) 0.61535(10) 0.0347(8) Uani 1 1 d . . .
H68 H 0.5924 1.0934 0.6240 0.052 Uiso 1 1 calc R D .
C69 C 0.57368(16) 0.9678(3) 0.60319(14) 0.0280(10) Uani 1 1 d . D .
H69A H 0.5553 0.9383 0.5811 0.034 Uiso 1 1 calc R . .
H69B H 0.5557 1.0113 0.6061 0.034 Uiso 1 1 calc R . .
N70 N 0.58250(13) 0.9257(2) 0.64210(11) 0.0297(9) Uani 1 1 d . . .
H70A H 0.6023 0.9513 0.6618 0.036 Uiso 1 1 calc R D .
H70B H 0.5968 0.8834 0.6384 0.036 Uiso 1 1 calc R . .
C71 C 0.53996(16) 0.9082(3) 0.65728(14) 0.0350(12) Uani 1 1 d D D .
H71 H 0.5266 0.9531 0.6660 0.042 Uiso 1 1 calc R E 1
C72A C 0.5540(3) 0.8561(6) 0.6935(3) 0.024(2) Uiso 0.527(9) 1 d PD D 1
O73A O 0.5230(3) 0.8216(3) 0.70445(17) 0.0230(17) Uiso 0.527(9) 1 d PD D 1
O74A O 0.5954(2) 0.8560(4) 0.7122(2) 0.042(2) Uiso 0.527(9) 1 d PD D 1
C72B C 0.5584(4) 0.8850(8) 0.7000(4) 0.036(3) Uiso 0.473(9) 1 d PD D 2
O73B O 0.5452(4) 0.8206(6) 0.7042(3) 0.053(3) Uiso 0.473(9) 1 d PD D 2
O74B O 0.5845(2) 0.9220(4) 0.7261(2) 0.039(2) Uiso 0.473(9) 1 d PD D 2
C75 C 0.50339(15) 0.8678(3) 0.62527(14) 0.0329(11) Uani 1 1 d . . .
H75A H 0.5192 0.8308 0.6127 0.039 Uiso 1 1 calc R D .
H75B H 0.4828 0.8424 0.6396 0.039 Uiso 1 1 calc R . .
C76 C 0.47403(15) 0.9118(3) 0.59176(15) 0.0303(11) Uani 1 1 d . D .
C77 C 0.46678(17) 0.8883(3) 0.55177(15) 0.0359(12) Uani 1 1 d . . .
H77 H 0.4813 0.8455 0.5461 0.043 Uiso 1 1 calc R D .
C78 C 0.43907(18) 0.9256(3) 0.52008(16) 0.0420(13) Uani 1 1 d . D .
H78 H 0.4349 0.9086 0.4931 0.050 Uiso 1 1 calc R . .
C79 C 0.41747(18) 0.9880(3) 0.52812(17) 0.0449(14) Uani 1 1 d . . .
H79 H 0.3982 1.0137 0.5066 0.054 Uiso 1 1 calc R D .
C80 C 0.42404(18) 1.0125(3) 0.56711(17) 0.0445(14) Uani 1 1 d . D .
H80 H 0.4094 1.0554 0.5724 0.053 Uiso 1 1 calc R . .
C81 C 0.45206(17) 0.9753(3) 0.59908(16) 0.0387(12) Uani 1 1 d . . .
H81 H 0.4563 0.9929 0.6259 0.046 Uiso 1 1 calc R D .
C82 C 0.68707(16) 1.1574(2) 0.58271(14) 0.0296(11) Uani 1 1 d . D .
H82 H 0.6605 1.1876 0.5857 0.036 Uiso 1 1 calc R . .
C83 C 0.70042(18) 1.1835(3) 0.54389(14) 0.0373(12) Uani 1 1 d . . .
H83A H 0.7265 1.1544 0.5397 0.045 Uiso 1 1 calc R D .
H83B H 0.7110 1.2339 0.5479 0.045 Uiso 1 1 calc R . .
C84 C 0.6610(2) 1.1793(4) 0.50498(18) 0.0606(18) Uani 1 1 d . D .
H84 H 0.6496 1.1288 0.5021 0.073 Uiso 1 1 calc R . .
C85 C 0.6212(4) 1.2276(10) 0.5098(3) 0.192(8) Uani 1 1 d . . .
H85A H 0.6310 1.2779 0.5112 0.289 Uiso 1 1 calc R D .
H85B H 0.6120 1.2149 0.5348 0.289 Uiso 1 1 calc R . .
H85C H 0.5953 1.2210 0.4866 0.289 Uiso 1 1 calc R . .
C86 C 0.6771(3) 1.1979(6) 0.4681(2) 0.101(3) Uani 1 1 d . . .
H86A H 0.7056 1.1722 0.4683 0.151 Uiso 1 1 calc R D .
H86B H 0.6825 1.2497 0.4676 0.151 Uiso 1 1 calc R . .
H86C H 0.6537 1.1841 0.4440 0.151 Uiso 1 1 calc R . .
C91 C 0.72437(15) 1.1690(2) 0.62090(14) 0.0287(10) Uani 1 1 d . . .
C92 C 0.71481(16) 1.1927(2) 0.65686(15) 0.0293(11) Uani 1 1 d . D .
C93 C 0.74925(16) 1.2029(2) 0.69221(14) 0.0281(10) Uani 1 1 d . . .
C94 C 0.79478(16) 1.1842(2) 0.69226(14) 0.0279(10) Uani 1 1 d . D .
C95 C 0.80556(15) 1.1604(2) 0.65652(14) 0.0283(10) Uani 1 1 d . . .
C96 C 0.77038(16) 1.1532(2) 0.62154(14) 0.0271(10) Uani 1 1 d . D .
H96 H 0.7779 1.1369 0.5973 0.033 Uiso 1 1 calc R . .
O97 O 0.67158(11) 1.21109(18) 0.66007(10) 0.0348(8) Uani 1 1 d . . .
H97 H 0.6532 1.2058 0.6375 0.052 Uiso 1 1 calc R D .
O98 O 0.82917(11) 1.19064(18) 0.72605(10) 0.0349(8) Uani 1 1 d . . .
H98 H 0.8184 1.2050 0.7454 0.052 Uiso 1 1 calc R D .
C99 C 0.73645(17) 1.2346(3) 0.72900(15) 0.0347(12) Uani 1 1 d . D .
H99A H 0.7644 1.2533 0.7476 0.042 Uiso 1 1 calc R . .
H99B H 0.7154 1.2755 0.7204 0.042 Uiso 1 1 calc R . .
N100 N 0.71402(14) 1.1816(2) 0.75110(12) 0.0344(9) Uani 1 1 d . . .
H10C H 0.7339 1.1441 0.7592 0.041 Uiso 1 1 calc R D .
H10D H 0.6886 1.1636 0.7334 0.041 Uiso 1 1 calc R . .
C101 C 0.6995(2) 1.2109(3) 0.78803(17) 0.0480(15) Uani 1 1 d . D .
H101 H 0.7263 1.2371 0.8048 0.058 Uiso 1 1 calc R . .
C102 C 0.6905(2) 1.1447(4) 0.81291(18) 0.0551(17) Uani 1 1 d . . .
O103 O 0.65469(14) 1.1472(3) 0.82620(12) 0.0672(13) Uani 1 1 d . D .
O104 O 0.72034(19) 1.0954(3) 0.81898(15) 0.0721(14) Uani 1 1 d . D .
C105 C 0.6612(2) 1.2616(3) 0.7783(2) 0.0641(19) Uani 1 1 d . . .
H1 H 0.6473 1.2649 0.8020 0.077 Uiso 1 1 calc R D .
H2 H 0.6377 1.2416 0.7556 0.077 Uiso 1 1 calc R . .
C106 C 0.6725(3) 1.3372(3) 0.7668(3) 0.066(2) Uani 1 1 d . D .
C107 C 0.6508(3) 1.3658(3) 0.7312(3) 0.073(2) Uani 1 1 d . . .
H107 H 0.6292 1.3378 0.7127 0.088 Uiso 1 1 calc R D .
C108 C 0.6599(3) 1.4387(4) 0.7206(3) 0.093(3) Uani 1 1 d . D .
H108 H 0.6434 1.4603 0.6963 0.112 Uiso 1 1 calc R . .
C109 C 0.6936(3) 1.4751(4) 0.7476(4) 0.087(3) Uani 1 1 d . . .
H109 H 0.7012 1.5225 0.7414 0.105 Uiso 1 1 calc R D .
C110 C 0.7151(4) 1.4459(5) 0.7815(4) 0.098(3) Uani 1 1 d . D .
H110 H 0.7388 1.4718 0.7992 0.117 Uiso 1 1 calc R . .
C111 C 0.7041(3) 1.3781(4) 0.7922(3) 0.084(3) Uani 1 1 d . . .
H111 H 0.7190 1.3594 0.8179 0.101 Uiso 1 1 calc R D .
C112 C 0.85581(16) 1.1442(3) 0.65657(15) 0.0313(11) Uani 1 1 d . D .
H112 H 0.8748 1.1720 0.6796 0.038 Uiso 1 1 calc R . .
C113 C 0.86882(16) 1.1719(3) 0.61774(16) 0.0371(12) Uani 1 1 d . . .
H11A H 0.8515 1.1441 0.5943 0.045 Uiso 1 1 calc R D .
H11B H 0.8593 1.2227 0.6135 0.045 Uiso 1 1 calc R . .
C114 C 0.91961(17) 1.1666(3) 0.61883(18) 0.0436(14) Uani 1 1 d . D .
H114 H 0.9282 1.1147 0.6190 0.052 Uiso 1 1 calc R . .
C115 C 0.9487(2) 1.2019(4) 0.6561(2) 0.0649(19) Uani 1 1 d . . .
H11C H 0.9462 1.1747 0.6803 0.097 Uiso 1 1 calc R D .
H11D H 0.9380 1.2511 0.6583 0.097 Uiso 1 1 calc R . .
H11E H 0.9807 1.2028 0.6541 0.097 Uiso 1 1 calc R . .
C116 C 0.9292(2) 1.2017(4) 0.58052(19) 0.0552(16) Uani 1 1 d . . .
H11F H 0.9621 1.2000 0.5818 0.083 Uiso 1 1 calc R D .
H11G H 0.9190 1.2518 0.5789 0.083 Uiso 1 1 calc R . .
H11H H 0.9126 1.1757 0.5565 0.083 Uiso 1 1 calc R . .
C121 C 0.77549(18) 0.8587(3) 0.95308(15) 0.0383(12) Uani 1 1 d . . .
C122 C 0.80308(18) 0.9077(3) 0.93796(14) 0.0363(12) Uani 1 1 d . . .
C123 C 0.78786(19) 0.9770(3) 0.92701(14) 0.0364(12) Uani 1 1 d . . .
C124 C 0.74254(19) 0.9961(3) 0.92928(15) 0.0389(13) Uani 1 1 d . . .
C125 C 0.71507(18) 0.9493(3) 0.94448(15) 0.0399(13) Uani 1 1 d . . .
C126 C 0.73250(18) 0.8815(3) 0.95579(14) 0.0376(12) Uani 1 1 d . . .
H126 H 0.7137 0.8487 0.9660 0.045 Uiso 1 1 calc R . .
O127 O 0.84632(12) 0.88583(19) 0.93630(10) 0.0405(9) Uani 1 1 d . . .
H127 H 0.8602 0.9200 0.9283 0.061 Uiso 1 1 calc R . .
O128 O 0.73092(13) 1.06530(19) 0.91699(12) 0.0477(10) Uani 1 1 d . . .
H128 H 0.7047 1.0746 0.9203 0.072 Uiso 1 1 calc R . .
C129 C 0.8177(2) 1.0356(3) 0.91734(14) 0.0398(13) Uani 1 1 d . . .
H12A H 0.8118 1.0802 0.9311 0.048 Uiso 1 1 calc R . .
H12B H 0.8502 1.0223 0.9279 0.048 Uiso 1 1 calc R . .
N130 N 0.80958(18) 1.0493(2) 0.87301(13) 0.0487(12) Uani 1 1 d . G .
H13A H 0.8255 1.0152 0.8622 0.058 Uiso 1 1 calc R . .
H13B H 0.7790 1.0420 0.8618 0.058 Uiso 1 1 calc R . .
C131 C 0.82201(19) 1.1200(3) 0.85983(15) 0.0393(12) Uani 1 1 d . . .
H131 H 0.7994 1.1572 0.8637 0.047 Uiso 1 1 calc R F 1
C132 C 0.82391(17) 1.1153(3) 0.81556(17) 0.0417(13) Uani 1 1 d . G .
O133 O 0.83837(18) 1.0603(2) 0.80404(12) 0.0665(13) Uani 1 1 d . . .
O134 O 0.81175(16) 1.1715(3) 0.79559(14) 0.0698(13) Uani 1 1 d . . .
C135 C 0.8729(3) 1.1395(5) 0.8862(2) 0.043(2) Uani 0.733(7) 1 d P G 1
H3 H 0.8913 1.0950 0.8910 0.051 Uiso 0.733(7) 1 calc PR G 1
H4 H 0.8877 1.1723 0.8702 0.051 Uiso 0.733(7) 1 calc PR G 1
C136 C 0.8735(2) 1.1749(3) 0.92741(12) 0.049(2) Uani 0.733(7) 1 d PG G 1
C137 C 0.8977(2) 1.1450(3) 0.96359(16) 0.065(3) Uani 0.733(7) 1 d PG G 1
H137 H 0.9156 1.1031 0.9633 0.078 Uiso 0.733(7) 1 calc PR G 1
C138 C 0.8956(3) 1.1765(4) 1.00025(13) 0.073(3) Uani 0.733(7) 1 d PG G 1
H138 H 0.9121 1.1561 1.0250 0.088 Uiso 0.733(7) 1 calc PR G 1
C139 C 0.8694(3) 1.2378(4) 1.00073(15) 0.144(9) Uani 0.733(7) 1 d PG G 1
H139 H 0.8680 1.2593 1.0258 0.172 Uiso 0.733(7) 1 calc PR G 1
C140 C 0.8453(3) 1.2677(4) 0.9646(2) 0.087(4) Uani 0.733(7) 1 d PG G 1
H140 H 0.8274 1.3096 0.9649 0.105 Uiso 0.733(7) 1 calc PR G 1
C141 C 0.8473(2) 1.2362(3) 0.92789(15) 0.063(3) Uani 0.733(7) 1 d PG G 1
H141 H 0.8308 1.2566 0.9032 0.076 Uiso 0.733(7) 1 calc PR G 1
C35B C 0.8513(8) 1.1743(12) 0.8751(6) 0.040(5) Uiso 0.267(7) 1 d P G 2
C36B C 0.8363(5) 1.2542(4) 0.8584(4) 0.066(7) Uiso 0.267(7) 1 d PG G 2
C37B C 0.8090(6) 1.3021(4) 0.8736(5) 0.17(2) Uiso 0.267(7) 1 d PG G 2
H37B H 0.7919 1.2861 0.8922 0.205 Uiso 0.267(7) 1 calc PR G 2
C38B C 0.8066(7) 1.3735(4) 0.8615(6) 0.051(6) Uiso 0.267(7) 1 d PG G 2
H38B H 0.7880 1.4063 0.8719 0.061 Uiso 0.267(7) 1 calc PR G 2
C39B C 0.8316(6) 1.3970(5) 0.8342(5) 0.7(3) Uiso 0.267(7) 1 d PG G 2
H39C H 0.8300 1.4458 0.8259 0.820 Uiso 0.267(7) 1 calc PR G 2
C40B C 0.8589(7) 1.3490(6) 0.8189(6) 0.085(13) Uiso 0.267(7) 1 d PG G 2
H40C H 0.8759 1.3650 0.8003 0.102 Uiso 0.267(7) 1 calc PR G 2
C41B C 0.8612(7) 1.2776(5) 0.8310(6) 0.145(17) Uiso 0.267(7) 1 d PG G 2
H41B H 0.8798 1.2448 0.8207 0.174 Uiso 0.267(7) 1 calc PR G 2
C142 C 0.79401(18) 0.7824(3) 0.96540(15) 0.0351(12) Uani 1 1 d G . .
H142 H 0.8281 0.7864 0.9729 0.042 Uiso 1 1 calc R . .
C143 C 0.7798(2) 0.7516(3) 1.00237(15) 0.0468(14) Uani 1 1 d . . .
H14A H 0.7462 0.7560 0.9982 0.056 Uiso 1 1 calc R . .
H14B H 0.7874 0.6998 1.0044 0.056 Uiso 1 1 calc R . .
C144 C 0.8025(2) 0.7877(4) 1.04239(16) 0.0560(17) Uani 1 1 d . . .
H144 H 0.7977 0.8407 1.0393 0.067 Uiso 1 1 calc R . .
C145 C 0.8539(3) 0.7731(9) 1.0552(3) 0.152(6) Uani 1 1 d . . .
H14C H 0.8700 0.8031 1.0393 0.228 Uiso 1 1 calc R . .
H14D H 0.8598 0.7224 1.0506 0.228 Uiso 1 1 calc R . .
H14E H 0.8650 0.7843 1.0840 0.228 Uiso 1 1 calc R . .
C146 C 0.7818(3) 0.7620(4) 1.0766(2) 0.082(2) Uani 1 1 d . . .
H14F H 0.7973 0.7855 1.1019 0.123 Uiso 1 1 calc R . .
H14G H 0.7856 0.7099 1.0796 0.123 Uiso 1 1 calc R . .
H14H H 0.7491 0.7739 1.0705 0.123 Uiso 1 1 calc R . .
C151 C 0.78233(17) 0.7334(3) 0.92856(14) 0.0330(11) Uani 1 1 d . . .
C152 C 0.81364(17) 0.7187(3) 0.90523(15) 0.0336(11) Uani 1 1 d . . .
C153 C 0.80396(16) 0.6710(3) 0.87232(13) 0.0307(11) Uani 1 1 d . . .
C154 C 0.76040(18) 0.6393(2) 0.86183(14) 0.0318(11) Uani 1 1 d . . .
C155 C 0.72809(18) 0.6518(3) 0.88497(14) 0.0333(11) Uani 1 1 d . . .
C156 C 0.73969(17) 0.6989(3) 0.91725(14) 0.0329(11) Uani 1 1 d . . .
H156 H 0.7176 0.7085 0.9326 0.039 Uiso 1 1 calc R . .
O157 O 0.85638(12) 0.7495(2) 0.91252(11) 0.0433(9) Uani 1 1 d . . .
H157 H 0.8596 0.7774 0.9324 0.065 Uiso 1 1 calc R . .
O158 O 0.74761(11) 0.59419(17) 0.82911(9) 0.0337(8) Uani 1 1 d . . .
H158 H 0.7694 0.5898 0.8176 0.050 Uiso 1 1 calc R . .
C159 C 0.84127(17) 0.6539(3) 0.85142(15) 0.0335(11) Uani 1 1 d . . .
H15C H 0.8366 0.6050 0.8397 0.040 Uiso 1 1 calc R . .
H15D H 0.8712 0.6548 0.8713 0.040 Uiso 1 1 calc R . .
N160 N 0.84156(14) 0.7084(2) 0.81767(13) 0.0389(10) Uani 1 1 d . . .
H16A H 0.8193 0.6951 0.7954 0.047 Uiso 1 1 calc R . .
H16B H 0.8331 0.7522 0.8261 0.047 Uiso 1 1 calc R . .
C161 C 0.88547(17) 0.7187(3) 0.80424(14) 0.0334(11) Uani 1 1 d . . .
H161 H 0.9058 0.7507 0.8243 0.040 Uiso 1 1 calc R . .
C162 C 0.87352(18) 0.7578(3) 0.76356(15) 0.0337(11) Uani 1 1 d . . .
O163 O 0.83484(11) 0.74885(19) 0.74161(10) 0.0362(8) Uani 1 1 d . . .
O164 O 0.90624(12) 0.7935(2) 0.75611(11) 0.0463(9) Uani 1 1 d . . .
C165 C 0.91200(18) 0.6485(3) 0.80092(16) 0.0413(13) Uani 1 1 d . . .
H5 H 0.8906 0.6076 0.7989 0.050 Uiso 1 1 calc R . .
H165 H 0.9230 0.6500 0.7756 0.050 Uiso 1 1 calc R . .
C166 C 0.9526(2) 0.6354(4) 0.83609(18) 0.0595(19) Uani 1 1 d . . .
C167 C 0.9566(3) 0.5737(5) 0.85940(19) 0.078(2) Uani 1 1 d . . .
H167 H 0.9331 0.5384 0.8538 0.094 Uiso 1 1 calc R . .
C168 C 0.9955(4) 0.5633(8) 0.8916(3) 0.118(4) Uani 1 1 d . . .
H168 H 0.9979 0.5206 0.9072 0.142 Uiso 1 1 calc R . .
C169 C 1.0291(4) 0.6122(8) 0.9004(3) 0.107(4) Uani 1 1 d . . .
H169 H 1.0546 0.6043 0.9225 0.129 Uiso 1 1 calc R . .
C170 C 1.0267(3) 0.6745(7) 0.8774(3) 0.108(4) Uani 1 1 d . . .
H170 H 1.0506 0.7091 0.8831 0.129 Uiso 1 1 calc R . .
C171 C 0.9866(2) 0.6853(5) 0.8443(2) 0.081(2) Uani 1 1 d . . .
H171 H 0.9842 0.7276 0.8284 0.097 Uiso 1 1 calc R . .
C172 C 0.68154(16) 0.6148(3) 0.87480(14) 0.0300(11) Uani 1 1 d . . .
H172 H 0.6849 0.5724 0.8577 0.036 Uiso 1 1 calc R . .
C173 C 0.66738(18) 0.5850(3) 0.91194(14) 0.0348(11) Uani 1 1 d . . .
H17C H 0.6374 0.5609 0.9030 0.042 Uiso 1 1 calc R . .
H17D H 0.6632 0.6256 0.9295 0.042 Uiso 1 1 calc R . .
C174 C 0.7014(2) 0.5319(3) 0.93707(15) 0.0399(13) Uani 1 1 d . . .
H174 H 0.7299 0.5590 0.9494 0.048 Uiso 1 1 calc R . .
C175 C 0.7145(2) 0.4717(3) 0.91246(19) 0.0583(17) Uani 1 1 d . . .
H17E H 0.6869 0.4452 0.8991 0.087 Uiso 1 1 calc R . .
H17F H 0.7357 0.4392 0.9303 0.087 Uiso 1 1 calc R . .
H17G H 0.7293 0.4914 0.8920 0.087 Uiso 1 1 calc R . .
C176 C 0.6822(2) 0.5028(3) 0.97107(17) 0.0557(16) Uani 1 1 d . . .
H17H H 0.6534 0.4776 0.9598 0.083 Uiso 1 1 calc R . .
H17I H 0.6764 0.5425 0.9881 0.083 Uiso 1 1 calc R . .
H17J H 0.7042 0.4695 0.9874 0.083 Uiso 1 1 calc R . .
C181 C 0.64460(16) 0.6620(3) 0.84886(14) 0.0296(10) Uani 1 1 d . . .
C182 C 0.63566(16) 0.6570(3) 0.80647(14) 0.0308(11) Uani 1 1 d . . .
C183 C 0.60062(16) 0.6965(3) 0.78188(13) 0.0290(10) Uani 1 1 d . . .
C184 C 0.57527(16) 0.7455(3) 0.79919(14) 0.0328(11) Uani 1 1 d . . .
C185 C 0.58399(16) 0.7519(3) 0.84172(14) 0.0308(11) Uani 1 1 d . . .
C186 C 0.61774(17) 0.7103(3) 0.86458(14) 0.0309(11) Uani 1 1 d . . .
H186 H 0.6233 0.7145 0.8932 0.037 Uiso 1 1 calc R . .
O187 O 0.65889(11) 0.61117(18) 0.78703(10) 0.0353(8) Uani 1 1 d . . .
H187 H 0.6792 0.5897 0.8042 0.053 Uiso 1 1 calc R . .
O188 O 0.54095(11) 0.78598(19) 0.77699(10) 0.0382(8) Uani 1 1 d . . .
H188 H 0.5378 0.7766 0.7523 0.057 Uiso 1 1 calc R . .
C189 C 0.58908(16) 0.6773(3) 0.73754(13) 0.0322(11) Uani 1 1 d . . .
H18C H 0.5860 0.6246 0.7347 0.039 Uiso 1 1 calc R . .
H18D H 0.5592 0.6990 0.7245 0.039 Uiso 1 1 calc R . .
N190 N 0.62463(14) 0.7027(2) 0.71605(11) 0.0362(10) Uani 1 1 d . I .
H19C H 0.6531 0.6904 0.7313 0.043 Uiso 1 1 calc R . .
H19D H 0.6234 0.7519 0.7145 0.043 Uiso 1 1 calc R . .
C191 C 0.61966(17) 0.6729(4) 0.67413(14) 0.0457(14) Uani 1 1 d D . .
H191 H 0.6326 0.6234 0.6745 0.055 Uiso 1 1 calc R H 1
C192 C 0.6465(3) 0.7284(4) 0.65332(19) 0.0261(15) Uiso 0.711(6) 1 d P I 1
O193 O 0.67239(15) 0.6983(3) 0.63340(15) 0.0309(12) Uiso 0.711(6) 1 d P I 1
O194 O 0.64122(16) 0.7945(3) 0.65643(14) 0.0376(14) Uani 0.711(6) 1 d P I 1
C195 C 0.57047(17) 0.6768(3) 0.64963(14) 0.0353(11) Uani 1 1 d . I .
H195 H 0.5516 0.6432 0.6614 0.042 Uiso 1 1 calc R . .
H9 H 0.5586 0.7258 0.6518 0.042 Uiso 1 1 calc R . .
C196 C 0.56533(16) 0.6586(3) 0.60515(15) 0.0384(13) Uani 1 1 d . . .
C197 C 0.5574(2) 0.5894(4) 0.59165(18) 0.0554(16) Uani 1 1 d . I .
H197 H 0.5558 0.5519 0.6102 0.066 Uiso 1 1 calc R . .
C198 C 0.5518(3) 0.5745(5) 0.5508(2) 0.083(3) Uani 1 1 d . . .
H198 H 0.5464 0.5266 0.5414 0.099 Uiso 1 1 calc R I .
C199 C 0.5541(3) 0.6293(6) 0.5236(2) 0.088(3) Uani 1 1 d . I .
H199 H 0.5498 0.6187 0.4956 0.105 Uiso 1 1 calc R . .
C200 C 0.5622(2) 0.6975(5) 0.53657(19) 0.072(2) Uani 1 1 d . . .
H200 H 0.5641 0.7346 0.5178 0.087 Uiso 1 1 calc R I .
C201 C 0.56792(18) 0.7132(4) 0.57719(16) 0.0493(15) Uani 1 1 d . I .
H201 H 0.5736 0.7613 0.5863 0.059 Uiso 1 1 calc R . .
C202 C 0.55467(18) 0.8037(3) 0.85967(15) 0.0367(12) Uani 1 1 d . . .
H202 H 0.5258 0.8105 0.8384 0.044 Uiso 1 1 calc R . .
C203 C 0.5402(2) 0.7744(3) 0.89645(16) 0.0445(14) Uani 1 1 d . . .
H20C H 0.5679 0.7662 0.9183 0.053 Uiso 1 1 calc R . .
H20D H 0.5252 0.7273 0.8894 0.053 Uiso 1 1 calc R . .
C204 C 0.5068(3) 0.8244(5) 0.9130(2) 0.076(2) Uani 1 1 d . . .
H204 H 0.5238 0.8679 0.9255 0.091 Uiso 1 1 calc R . .
C205 C 0.4659(3) 0.8473(5) 0.8820(3) 0.090(3) Uani 1 1 d . . .
H20E H 0.4456 0.8752 0.8949 0.135 Uiso 1 1 calc R . .
H20F H 0.4496 0.8049 0.8689 0.135 Uiso 1 1 calc R . .
H20G H 0.4755 0.8769 0.8616 0.135 Uiso 1 1 calc R . .
C206 C 0.4909(4) 0.7813(7) 0.9460(3) 0.148(6) Uani 1 1 d . . .
H20H H 0.4908 0.7300 0.9395 0.222 Uiso 1 1 calc R . .
H20I H 0.4600 0.7964 0.9471 0.222 Uiso 1 1 calc R . .
H20J H 0.5120 0.7900 0.9722 0.222 Uiso 1 1 calc R . .
C211 C 0.57708(17) 0.8773(3) 0.86662(15) 0.0337(11) Uani 1 1 d . . .
C212 C 0.56601(16) 0.9321(3) 0.83776(15) 0.0348(12) Uani 1 1 d . . .
C213 C 0.58454(17) 1.0000(3) 0.84395(15) 0.0349(12) Uani 1 1 d . . .
C214 C 0.61837(18) 1.0148(3) 0.88009(16) 0.0412(13) Uani 1 1 d . . .
C215 C 0.63128(18) 0.9603(3) 0.90984(15) 0.0369(12) Uani 1 1 d . . .
C216 C 0.60952(18) 0.8942(3) 0.90167(15) 0.0367(12) Uani 1 1 d . . .
H216 H 0.6175 0.8578 0.9216 0.044 Uiso 1 1 calc R . .
O217 O 0.53463(11) 0.92218(19) 0.80135(10) 0.0375(8) Uani 1 1 d . . .
H217 H 0.5246 0.8800 0.8000 0.056 Uiso 1 1 calc R . .
O218 O 0.63896(12) 1.08023(19) 0.88698(11) 0.0454(9) Uani 1 1 d . . .
H218 H 0.6282 1.1077 0.8675 0.068 Uiso 1 1 calc R . .
C219 C 0.56567(18) 1.0571(3) 0.81329(17) 0.0403(13) Uani 1 1 d . . .
H21C H 0.5323 1.0500 0.8033 0.048 Uiso 1 1 calc R . .
H21D H 0.5706 1.1048 0.8264 0.048 Uiso 1 1 calc R . .
N220 N 0.58816(14) 1.0549(3) 0.77826(14) 0.0436(11) Uani 1 1 d . . .
H22A H 0.5976 1.0085 0.7757 0.052 Uiso 1 1 calc R . .
H22B H 0.6140 1.0830 0.7847 0.052 Uiso 1 1 calc R . .
C221 C 0.56075(17) 1.0783(3) 0.73776(15) 0.0344(11) Uani 1 1 d . . .
H221 H 0.5372 1.0412 0.7267 0.041 Uiso 1 1 calc R . .
C222 C 0.59485(17) 1.0841(3) 0.71029(16) 0.0350(12) Uani 1 1 d . . .
O223 O 0.58086(14) 1.0622(2) 0.67434(13) 0.0574(11) Uani 1 1 d . . .
O224 O 0.63176(13) 1.1133(2) 0.72553(12) 0.0515(10) Uani 1 1 d . . .
C225 C 0.53699(18) 1.1513(3) 0.74010(15) 0.0361(12) Uani 1 1 d . . .
H10 H 0.5161 1.1474 0.7587 0.043 Uiso 1 1 calc R . .
H12 H 0.5603 1.1882 0.7510 0.043 Uiso 1 1 calc R . .
C226 C 0.51016(19) 1.1735(3) 0.69847(16) 0.0406(12) Uani 1 1 d . . .
C227 C 0.46521(19) 1.1520(3) 0.68438(16) 0.0436(13) Uani 1 1 d . . .
H227 H 0.4504 1.1251 0.7014 0.052 Uiso 1 1 calc R . .
C228 C 0.4417(2) 1.1700(3) 0.64522(19) 0.0522(15) Uani 1 1 d . . .
H228 H 0.4107 1.1556 0.6358 0.063 Uiso 1 1 calc R . .
C229 C 0.4621(3) 1.2071(4) 0.6209(2) 0.078(2) Uani 1 1 d . . .
H229 H 0.4456 1.2184 0.5942 0.094 Uiso 1 1 calc R . .
C230 C 0.5071(3) 1.2294(5) 0.6339(2) 0.085(2) Uani 1 1 d . . .
H230 H 0.5216 1.2558 0.6164 0.102 Uiso 1 1 calc R . .
C231 C 0.5307(3) 1.2123(4) 0.6729(2) 0.070(2) Uani 1 1 d . . .
H231 H 0.5615 1.2277 0.6822 0.084 Uiso 1 1 calc R . .
C232 C 0.66715(19) 0.9752(3) 0.94780(16) 0.0431(13) Uani 1 1 d . . .
H232 H 0.6692 1.0286 0.9503 0.052 Uiso 1 1 calc R . .
C233 C 0.6538(2) 0.9485(3) 0.98612(16) 0.0505(15) Uani 1 1 d . . .
H13 H 0.6448 0.8974 0.9823 0.061 Uiso 1 1 calc R . .
H14 H 0.6810 0.9512 1.0090 0.061 Uiso 1 1 calc R . .
C234 C 0.6154(3) 0.9896(4) 0.9972(2) 0.078(2) Uani 1 1 d . . .
H234 H 0.5896 0.9932 0.9727 0.094 Uiso 1 1 calc R . .
C235 C 0.5985(4) 0.9490(6) 1.0305(3) 0.110(3) Uani 1 1 d . . .
H23C H 0.6224 0.9494 1.0556 0.165 Uiso 1 1 calc R . .
H23D H 0.5912 0.8994 1.0219 0.165 Uiso 1 1 calc R . .
H23E H 0.5710 0.9726 1.0352 0.165 Uiso 1 1 calc R . .
C236 C 0.6314(5) 1.0679(5) 1.0117(4) 0.138(5) Uani 1 1 d . . .
H23F H 0.6303 1.0986 0.9880 0.207 Uiso 1 1 calc R . .
H23G H 0.6629 1.0663 1.0282 0.207 Uiso 1 1 calc R . .
H23H H 0.6111 1.0873 1.0279 0.207 Uiso 1 1 calc R . .
O301 O 0.7218(4) 1.0205(6) 0.7277(3) 0.120(3) Uiso 0.738(8) 1 d P J 1
O302 O 0.6797(2) 0.9528(4) 0.6829(2) 0.094(3) Uani 0.738(8) 1 d P J 1
N303 N 0.7149(3) 0.9863(5) 0.6937(2) 0.072(3) Uani 0.738(8) 1 d P J 1
C304 C 0.7515(3) 0.9810(8) 0.6701(3) 0.078(4) Uani 0.738(8) 1 d P J 1
H30A H 0.7777 1.0109 0.6829 0.117 Uiso 0.738(8) 1 calc PR J 1
H30B H 0.7392 0.9976 0.6423 0.117 Uiso 0.738(8) 1 calc PR J 1
H30C H 0.7615 0.9310 0.6696 0.117 Uiso 0.738(8) 1 calc PR J 1
O305 O 0.8036(8) 0.9130(13) 0.7348(6) 0.081(8) Uiso 0.262(8) 1 d PG J 2
O306 O 0.7504(13) 0.8443(17) 0.7019(11) 0.19(3) Uiso 0.262(8) 1 d PG J 2
N307 N 0.7735(7) 0.8989(11) 0.7049(6) 0.079(7) Uiso 0.262(8) 1 d PG J 2
C308 C 0.7643(14) 0.9502(19) 0.6708(9) 0.108(18) Uiso 0.262(8) 1 d PG J 2
H30D H 0.7514 0.9245 0.6456 0.163 Uiso 0.262(8) 1 calc PR J 2
H30E H 0.7929 0.9736 0.6688 0.163 Uiso 0.262(8) 1 calc PR J 2
H30F H 0.7424 0.9865 0.6754 0.163 Uiso 0.262(8) 1 calc PR J 2
O309 O 0.7334(4) 0.8237(6) 0.7010(3) 0.095(3) Uani 0.738(8) 1 d P J 1
O310 O 0.8058(2) 0.8994(4) 0.7531(2) 0.070(2) Uani 0.738(8) 1 d P J 1
O311 O 0.7537(6) 1.0451(9) 0.7443(5) 0.053(5) Uiso 0.262(8) 1 d P J 2
O312 O 0.7540(4) 0.8012(4) 0.8055(3) 0.143(3) Uani 1 1 d . . .
O313 O 0.7526(3) 0.9170(5) 0.8134(3) 0.083(3) Uiso 0.630(12) 1 d P K 2
N314 N 0.7361(4) 0.8573(7) 0.8174(3) 0.080(3) Uiso 0.630(12) 1 d P K 2
C315 C 0.7026(3) 0.8503(4) 0.8439(2) 0.0629(18) Uani 0.630(12) 1 d P K 2
H31D H 0.7193 0.8485 0.8723 0.094 Uiso 0.630(12) 1 calc PR K 2
H31E H 0.6848 0.8062 0.8370 0.094 Uiso 0.630(12) 1 calc PR K 2
H31F H 0.6820 0.8917 0.8397 0.094 Uiso 0.630(12) 1 calc PR K 2
N316 N 0.7147(8) 0.8148(11) 0.8027(6) 0.073(6) Uiso 0.370(12) 1 d P K 1
O317 O 0.6882(6) 0.8061(9) 0.7758(6) 0.089(6) Uiso 0.370(12) 1 d P K 1
C316 C 0.7026(3) 0.8503(4) 0.8439(2) 0.0629(18) Uani 0.370(12) 1 d P K 1
H31G H 0.7301 0.8495 0.8661 0.094 Uiso 0.370(12) 1 calc PR K 1
H31H H 0.6783 0.8224 0.8515 0.094 Uiso 0.370(12) 1 calc PR K 1
H31I H 0.6924 0.9000 0.8383 0.094 Uiso 0.370(12) 1 calc PR K 1
O318 O 0.7545(5) 0.9828(8) 0.8153(4) 0.075(5) Uiso 0.370(12) 1 d P K 1
O319 O 0.6456(3) 0.9492(4) 0.7681(3) 0.127(2) Uani 1 1 d . . .
O320 O 0.6655(12) 0.832(2) 0.7551(10) 0.314(15) Uiso 0.630(12) 1 d P K 2
O321 O 0.4461(2) 1.0179(4) 0.75515(17) 0.101(2) Uani 1 1 d . . .
O322 O 0.46761(16) 0.9641(3) 0.70759(15) 0.0785(15) Uani 1 1 d . . .
N323 N 0.45064(17) 0.9631(4) 0.73646(17) 0.0607(15) Uani 1 1 d . . .
C324 C 0.4351(3) 0.8942(6) 0.7489(3) 0.104(3) Uani 1 1 d . . .
H31A H 0.4520 0.8553 0.7394 0.155 Uiso 1 1 calc R . .
H31B H 0.4023 0.8886 0.7372 0.155 Uiso 1 1 calc R . .
H31C H 0.4408 0.8925 0.7785 0.155 Uiso 1 1 calc R . .
O325 O 0.5210(8) 1.0929(12) 0.5312(6) 0.074(6) Uiso 0.25 1 d PG . 1
O326 O 0.4973(13) 1.2017(12) 0.5217(9) 0.120(10) Uiso 0.25 1 d PG . 1
N327 N 0.5009(7) 1.1407(11) 0.5096(6) 0.47(11) Uiso 0.25 1 d PG . 1
C328 C 0.4800(11) 1.1244(17) 0.4667(6) 0.061(8) Uiso 0.25 1 d PG . 1
H32A H 0.5036 1.1252 0.4510 0.091 Uiso 0.25 1 calc PR . 1
H32B H 0.4566 1.1604 0.4558 0.091 Uiso 0.25 1 calc PR . 1
H32C H 0.4658 1.0768 0.4647 0.091 Uiso 0.25 1 calc PR . 1
O35D O 0.5018(8) 1.2595(13) 0.5263(7) 0.099(7) Uiso 0.25 1 d PG . 2
O36D O 0.4978(17) 1.1459(14) 0.5155(13) 0.164(19) Uiso 0.25 1 d PG . 2
N37D N 0.5072(11) 1.2067(15) 0.5067(8) 0.127(16) Uiso 0.25 1 d PG . 2
C38D C 0.526(4) 1.217(3) 0.470(2) 0.37(9) Uiso 0.25 1 d PG . 2
H38A H 0.5008 1.2237 0.4466 0.555 Uiso 0.25 1 calc PR . 2
H38C H 0.5434 1.1738 0.4664 0.555 Uiso 0.25 1 calc PR . 2
H38D H 0.5461 1.2585 0.4741 0.555 Uiso 0.25 1 calc PR . 2
O327 O 0.8233(6) 1.3943(10) 0.8623(7) 0.184(7) Uiso 0.733(7) 1 d P G 1
O328 O 0.8549(5) 1.4613(6) 0.8322(6) 0.230(10) Uani 0.733(7) 1 d P G 1
N329 N 0.8389(4) 1.4046(6) 0.8369(4) 0.093(3) Uani 0.733(7) 1 d P G 1
C330 C 0.8393(4) 1.3450(6) 0.8089(4) 0.082(4) Uani 0.733(7) 1 d P G 1
H33A H 0.8080 1.3268 0.7991 0.124 Uiso 0.733(7) 1 calc PR G 1
H33B H 0.8589 1.3066 0.8229 0.124 Uiso 0.733(7) 1 calc PR G 1
H33C H 0.8510 1.3618 0.7858 0.124 Uiso 0.733(7) 1 calc PR G 1
O329 O 0.5951(6) 1.2993(9) 0.5914(5) 0.236(8) Uiso 0.711(6) 1 d PG I 1
O330 O 0.5912(6) 1.3907(9) 0.6290(5) 0.216(7) Uiso 0.711(6) 1 d PG I 1
N331 N 0.6092(4) 1.3572(9) 0.6058(4) 0.238(10) Uiso 0.711(6) 1 d PG I 1
C332 C 0.6500(11) 1.3886(19) 0.5950(12) 0.46(4) Uiso 0.711(6) 1 d PG I 1
H33D H 0.6482 1.4410 0.5958 0.696 Uiso 0.711(6) 1 calc PR I 1
H33E H 0.6512 1.3732 0.5676 0.696 Uiso 0.711(6) 1 calc PR I 1
H33F H 0.6777 1.3723 0.6143 0.696 Uiso 0.711(6) 1 calc PR I 1
C12B C 0.6580(5) 0.6624(9) 0.6532(4) 0.030(4) Uiso 0.289(6) 1 d PD I 2
O13B O 0.6713(4) 0.6077(7) 0.6393(4) 0.044(4) Uiso 0.289(6) 1 d PD I 2
O14B O 0.6706(4) 0.7249(6) 0.6501(4) 0.027(3) Uiso 0.289(6) 1 d PD I 2
O333 O 0.6414(9) 1.4524(13) 0.5707(6) 0.165(12) Uiso 0.289(6) 1 d PG I 2
O334 O 0.6863(9) 1.4888(10) 0.6258(7) 0.148(11) Uiso 0.289(6) 1 d PG I 2
N335 N 0.6647(5) 1.4417(8) 0.6046(5) 0.110(9) Uiso 0.289(6) 1 d PG I 2
C336 C 0.6670(7) 1.3680(9) 0.6213(6) 0.053(6) Uiso 0.289(6) 1 d PG I 2
H33G H 0.6687 1.3335 0.5999 0.080 Uiso 0.289(6) 1 calc PR I 2
H33H H 0.6397 1.3585 0.6315 0.080 Uiso 0.289(6) 1 calc PR I 2
H33I H 0.6943 1.3633 0.6434 0.080 Uiso 0.289(6) 1 calc PR I 2
O337 O 0.6765(10) 1.5503(18) 0.6192(9) 0.308(12) Uiso 0.711(6) 1 d P I 1
O338 O 0.7985(5) 1.0775(6) 0.5235(3) 0.067(5) Uiso 0.596(11) 1 d P L 1
O339 O 0.7587(3) 1.0920(5) 0.4629(3) 0.087(3) Uiso 0.596(11) 1 d P L 1
N340 N 0.7954(4) 1.0919(5) 0.4882(3) 0.061(3) Uiso 0.596(11) 1 d P L 1
C341 C 0.8329(6) 1.1089(10) 0.4687(4) 0.079(4) Uiso 0.596(11) 1 d P L 1
H34A H 0.8391 1.1605 0.4707 0.119 Uiso 0.596(11) 1 calc PR L 1
H34B H 0.8243 1.0948 0.4401 0.119 Uiso 0.596(11) 1 calc PR L 1
H34C H 0.8605 1.0826 0.4822 0.119 Uiso 0.596(11) 1 calc PR L 1
O342 O 0.8346(5) 1.0095(7) 0.4856(4) 0.093(5) Uiso 0.404(11) 1 d PG L 2
O343 O 0.8079(8) 1.0753(11) 0.5268(6) 0.105(12) Uiso 0.404(11) 1 d PG L 2
N344 N 0.8211(4) 1.0669(7) 0.4956(4) 0.088(6) Uiso 0.404(11) 1 d PG L 2
C345 C 0.8205(11) 1.1296(9) 0.4688(8) 0.139(15) Uiso 0.404(11) 1 d PG L 2
H34D H 0.8146 1.1136 0.4406 0.209 Uiso 0.404(11) 1 calc PR L 2
H34E H 0.8502 1.1539 0.4759 0.209 Uiso 0.404(11) 1 calc PR L 2
H34F H 0.7964 1.1629 0.4721 0.209 Uiso 0.404(11) 1 calc PR L 2
O346 O 0.9293(3) 1.2391(5) 0.7801(3) 0.142(3) Uani 1 1 d . . .
O347 O 0.9515(4) 1.1682(6) 0.8334(3) 0.171(4) Uani 1 1 d . . .
N348 N 0.9520(3) 1.1900(5) 0.7992(4) 0.113(3) Uani 1 1 d . . .
C349 C 0.9842(3) 1.1521(6) 0.7800(3) 0.112(3) Uani 1 1 d . . .
H32D H 0.9716 1.1051 0.7704 0.169 Uiso 1 1 calc R . .
H32E H 1.0134 1.1457 0.7997 0.169 Uiso 1 1 calc R . .
H32F H 0.9891 1.1803 0.7570 0.169 Uiso 1 1 calc R . .
O350 O 1.0123(3) 1.0220(6) 0.7247(3) 0.154(3) Uani 1 1 d . . .
O351 O 1.0465(6) 1.0110(5) 0.6828(4) 0.266(9) Uani 1 1 d . . .
N352 N 1.0270(3) 0.9861(4) 0.7021(3) 0.098(2) Uani 1 1 d . . .
C353 C 1.0196(3) 0.9055(5) 0.6991(4) 0.113(4) Uani 1 1 d . . .
H35D H 1.0281 0.8842 0.7262 0.169 Uiso 1 1 calc R . .
H35E H 1.0386 0.8848 0.6820 0.169 Uiso 1 1 calc R . .
H35F H 0.9873 0.8954 0.6870 0.169 Uiso 1 1 calc R . .
O354 O 1.0467(7) 0.8753(12) 0.7922(6) 0.168(7) Uiso 0.50 1 d P M 1
O355 O 1.1078(6) 0.8589(10) 0.8437(5) 0.136(5) Uiso 0.50 1 d P M 1
N356 N 1.0833(9) 0.8920(14) 0.8150(8) 0.144(7) Uiso 0.50 1 d P M 1
C357 C 1.0992(7) 0.9682(11) 0.8109(6) 0.097(5) Uiso 0.50 1 d P M 1
H35A H 1.1216 0.9685 0.7940 0.145 Uiso 0.50 1 calc PR M 1
H35B H 1.1134 0.9872 0.8378 0.145 Uiso 0.50 1 calc PR M 1
H35C H 1.0729 0.9980 0.7983 0.145 Uiso 0.50 1 calc PR M 1
O359 O 0.9544(6) 0.8242(6) 0.9663(3) 0.075(6) Uiso 0.271(11) 1 d PG N 2
O361 O 0.9557(5) 0.8056(7) 0.9042(3) 0.065(6) Uiso 0.271(11) 1 d PG N 2
N362 N 0.9564(3) 0.7842(4) 0.9384(3) 0.020(4) Uiso 0.271(11) 1 d PG N 2
C363 C 0.9600(6) 0.7061(5) 0.9460(4) 0.030(5) Uiso 0.271(11) 1 d PG N 2
H36A H 0.9493 0.6949 0.9704 0.045 Uiso 0.271(11) 1 calc PR N 2
H36B H 0.9920 0.6911 0.9498 0.045 Uiso 0.271(11) 1 calc PR N 2
H36C H 0.9412 0.6805 0.9228 0.045 Uiso 0.271(11) 1 calc PR N 2
O366 O 0.8979(8) 1.243(2) 0.9904(9) 0.42(6) Uiso 0.267(7) 1 d PG G 2
O367 O 0.8520(6) 1.2488(9) 1.0304(4) 0.067(5) Uiso 0.267(7) 1 d PG G 2
N368 N 0.8615(5) 1.2293(9) 0.9989(4) 0.041(6) Uiso 0.267(7) 1 d PG G 2
C369 C 0.8271(7) 1.1871(12) 0.9699(5) 0.062(7) Uiso 0.267(7) 1 d PG G 2
H36D H 0.8370 1.1815 0.9445 0.092 Uiso 0.267(7) 1 calc PR G 2
H36E H 0.7976 1.2122 0.9645 0.092 Uiso 0.267(7) 1 calc PR G 2
H36F H 0.8237 1.1398 0.9814 0.092 Uiso 0.267(7) 1 calc PR G 2
O370 O 0.9571(6) 0.6832(7) 0.9610(5) 0.213(7) Uiso 0.729(11) 1 d PG N 1
O371 O 0.9378(5) 0.7657(7) 0.9981(4) 0.187(6) Uiso 0.729(11) 1 d PG N 1
N373 N 0.9522(3) 0.7461(6) 0.9690(3) 0.158(6) Uiso 0.729(11) 1 d PG N 1
C374 C 0.9645(10) 0.8018(10) 0.9422(7) 0.264(17) Uiso 0.729(11) 1 d PG N 1
H37A H 0.9972 0.7981 0.9426 0.396 Uiso 0.729(11) 1 calc PR N 1
H37C H 0.9581 0.8493 0.9519 0.396 Uiso 0.729(11) 1 calc PR N 1
H37D H 0.9464 0.7947 0.9145 0.396 Uiso 0.729(11) 1 calc PR N 1
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'
N N 0.0061 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
_geom_angle_publ_flag
C6 C1 C2 116.7(4) . . ?
C6 C1 C112 122.5(4) . . ?
C2 C1 C112 120.7(4) . . ?
O7 C2 C1 122.9(4) . . ?
O7 C2 C3 115.2(4) . . ?
C1 C2 C3 121.9(4) . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 C9 123.3(4) . . ?
C2 C3 C9 117.6(4) . . ?
O8 C4 C3 121.7(4) . . ?
O8 C4 C5 117.3(4) . . ?
C3 C4 C5 120.9(4) . . ?
C6 C5 C4 118.0(4) . . ?
C6 C5 C22 121.8(4) . . ?
C4 C5 C22 120.2(4) . . ?
C5 C6 C1 123.5(4) . . ?
N10 C9 C3 112.1(4) . . ?
C9 N10 C11 113.8(4) . . ?
N10 C11 C12 108.1(4) . . ?
N10 C11 C15 110.5(5) . . ?
C12 C11 C15 114.6(5) . . ?
O14 C12 O13 125.4(6) . . ?
O14 C12 C11 118.4(5) . . ?
O13 C12 C11 116.2(5) . . ?
C16A C15 C11 126.4(9) . . ?
C16A C15 C16B 68.3(6) . . ?
C11 C15 C16B 104.4(6) . . ?
C17A C16A C21A 120.0 . . ?
C17A C16A C15 124.4(7) . . ?
C21A C16A C15 115.6(7) . . ?
C16A C17A C18A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C20A C21A C16A 120.0 . . ?
C17B C16B C21B 120.0 . . ?
C17B C16B C15 130.1(7) . . ?
C21B C16B C15 109.8(7) . . ?
C16B C17B C18B 120.0 . . ?
C19B C18B C17B 120.0 . . ?
C18B C19B C20B 120.0 . . ?
C19B C20B C21B 120.0 . . ?
C20B C21B C16B 120.0 . . ?
C5 C22 C31 109.1(4) . . ?
C5 C22 C23 115.2(4) . . ?
C31 C22 C23 111.9(4) . . ?
C24A C23 C22 114.4(6) . . ?
C24A C23 C24B 30.2(5) . . ?
C22 C23 C24B 113.8(6) . . ?
C26A C24A C23 112.9(11) . . ?
C26A C24A C25A 111.1(13) . . ?
C23 C24A C25A 111.6(12) . . ?
C26B C24B C23 111.4(9) . . ?
C26B C24B C25B 107.0(11) . . ?
C23 C24B C25B 110.1(10) . . ?
C32 C31 C36 117.5(4) . . ?
C32 C31 C22 121.0(4) . . ?
C36 C31 C22 121.4(4) . . ?
O37 C32 C31 123.0(4) . . ?
O37 C32 C33 115.1(4) . . ?
C31 C32 C33 121.9(4) . . ?
C32 C33 C34 118.9(4) . . ?
C32 C33 C39 117.0(4) . . ?
C34 C33 C39 124.0(4) . . ?
O38 C34 C35 117.6(4) . . ?
O38 C34 C33 121.5(4) . . ?
C35 C34 C33 120.9(4) . . ?
C36 C35 C34 117.9(4) . . ?
C36 C35 C52 121.2(4) . . ?
C34 C35 C52 120.9(4) . . ?
C35 C36 C31 122.8(4) . . ?
C33 C39 N40 111.5(4) . . ?
C41 N40 C39 114.6(3) . . ?
N40 C41 C45 111.2(4) . . ?
N40 C41 C42 105.9(4) . . ?
C45 C41 C42 117.4(4) . . ?
O44 C42 O43 127.5(5) . . ?
O44 C42 C41 116.4(4) . . ?
O43 C42 C41 116.1(4) . . ?
C46 C45 C41 114.8(4) . . ?
C51 C46 C47 116.9(5) . . ?
C51 C46 C45 121.6(4) . . ?
C47 C46 C45 121.5(4) . . ?
C46 C47 C48 122.1(5) . . ?
C49 C48 C47 119.4(6) . . ?
C50 C49 C48 119.6(5) . . ?
C49 C50 C51 121.0(6) . . ?
C46 C51 C50 120.9(5) . . ?
C53 C52 C35 112.8(4) . . ?
C53 C52 C61 112.9(4) . . ?
C35 C52 C61 110.9(4) . . ?
C54 C53 C52 113.7(4) . . ?
C55 C54 C53 112.5(5) . . ?
C55 C54 C56 109.0(5) . . ?
C53 C54 C56 110.4(5) . . ?
C66 C61 C62 117.3(4) . . ?
C66 C61 C52 122.9(4) . . ?
C62 C61 C52 119.7(4) . . ?
O67 C62 C61 124.2(4) . . ?
O67 C62 C63 114.5(4) . . ?
C61 C62 C63 121.2(4) . . ?
C64 C63 C62 119.0(4) . . ?
C64 C63 C69 123.1(4) . . ?
C62 C63 C69 117.8(4) . . ?
O68 C64 C65 118.4(4) . . ?
O68 C64 C63 121.3(4) . . ?
C65 C64 C63 120.3(4) . . ?
C64 C65 C66 118.6(4) . . ?
C64 C65 C82 120.0(4) . . ?
C66 C65 C82 121.4(4) . . ?
C61 C66 C65 123.4(4) . . ?
C63 C69 N70 111.8(4) . . ?
C69 N70 C71 114.7(3) . . ?
C72B C71 N70 103.9(5) . . ?
C72B C71 C75 125.7(7) . . ?
N70 C71 C75 112.4(4) . . ?
C72B C71 C72A 22.2(5) . . ?
N70 C71 C72A 107.9(5) . . ?
C75 C71 C72A 105.7(5) . . ?
O74A C72A O73A 124.3(10) . . ?
O74A C72A C71 117.2(9) . . ?
O73A C72A C71 118.2(7) . . ?
O74B C72B O73B 126.7(11) . . ?
O74B C72B C71 124.2(11) . . ?
O73B C72B C71 109.0(11) . . ?
C76 C75 C71 117.4(4) . . ?
C77 C76 C81 117.6(4) . . ?
C77 C76 C75 119.6(5) . . ?
C81 C76 C75 122.7(5) . . ?
C78 C77 C76 121.9(5) . . ?
C77 C78 C79 119.5(5) . . ?
C80 C79 C78 119.9(5) . . ?
C79 C80 C81 120.8(5) . . ?
C80 C81 C76 120.4(5) . . ?
C91 C82 C83 113.4(4) . . ?
C91 C82 C65 110.8(4) . . ?
C83 C82 C65 113.1(4) . . ?
C82 C83 C84 114.3(4) . . ?
C86 C84 C85 111.5(7) . . ?
C86 C84 C83 111.9(5) . . ?
C85 C84 C83 109.7(7) . . ?
C92 C91 C96 117.0(4) . . ?
C92 C91 C82 122.2(4) . . ?
C96 C91 C82 120.7(4) . . ?
O97 C92 C91 122.8(4) . . ?
O97 C92 C93 115.0(4) . . ?
C91 C92 C93 122.2(4) . . ?
C92 C93 C94 119.3(4) . . ?
C92 C93 C99 118.8(4) . . ?
C94 C93 C99 121.8(4) . . ?
O98 C94 C95 118.5(4) . . ?
O98 C94 C93 121.8(4) . . ?
C95 C94 C93 119.7(4) . . ?
C94 C95 C96 119.0(4) . . ?
C94 C95 C112 119.0(4) . . ?
C96 C95 C112 122.0(4) . . ?
C95 C96 C91 122.5(4) . . ?
N100 C99 C93 112.8(4) . . ?
C99 N100 C101 115.2(4) . . ?
C105 C101 N100 113.8(5) . . ?
C105 C101 C102 114.1(5) . . ?
N100 C101 C102 106.4(4) . . ?
O103 C102 O104 126.9(6) . . ?
O103 C102 C101 115.8(6) . . ?
O104 C102 C101 117.3(5) . . ?
C101 C105 C106 116.5(5) . . ?
C107 C106 C111 117.9(7) . . ?
C107 C106 C105 120.6(7) . . ?
C111 C106 C105 121.5(8) . . ?
C106 C107 C108 121.1(8) . . ?
C109 C108 C107 116.7(10) . . ?
C110 C109 C108 121.4(8) . . ?
C109 C110 C111 121.0(10) . . ?
C106 C111 C110 121.7(10) . . ?
C1 C112 C113 113.0(4) . . ?
C1 C112 C95 112.1(4) . . ?
C113 C112 C95 111.9(4) . . ?
C114 C113 C112 114.0(4) . . ?
C115 C114 C113 111.9(5) . . ?
C115 C114 C116 109.7(5) . . ?
C113 C114 C116 109.5(4) . . ?
C126 C121 C122 117.5(5) . . ?
C126 C121 C142 123.2(5) . . ?
C122 C121 C142 119.3(5) . . ?
O127 C122 C123 121.3(5) . . ?
O127 C122 C121 117.6(4) . . ?
C123 C122 C121 121.0(5) . . ?
C122 C123 C124 118.4(5) . . ?
C122 C123 C129 124.0(5) . . ?
C124 C123 C129 117.2(5) . . ?
C125 C124 O128 125.1(5) . . ?
C125 C124 C123 121.5(5) . . ?
O128 C124 C123 113.4(5) . . ?
C124 C125 C126 117.3(5) . . ?
C124 C125 C232 118.5(5) . . ?
C126 C125 C232 124.1(5) . . ?
C121 C126 C125 124.1(5) . . ?
N130 C129 C123 112.3(4) . . ?
C131 N130 C129 117.9(4) . . ?
C35B C131 N130 137.6(11) . . ?
C35B C131 C132 104.7(10) . . ?
N130 C131 C132 108.6(4) . . ?
C35B C131 C135 35.1(10) . . ?
N130 C131 C135 107.8(5) . . ?
C132 C131 C135 108.2(5) . . ?
O133 C132 O134 127.8(6) . . ?
O133 C132 C131 117.8(5) . . ?
O134 C132 C131 114.3(5) . . ?
C136 C135 C131 114.2(6) . . ?
C137 C136 C141 120.0 . . ?
C137 C136 C135 121.7(5) . . ?
C141 C136 C135 118.3(5) . . ?
C138 C137 C136 120.0 . . ?
C137 C138 C139 120.0 . . ?
C140 C139 C138 120.0 . . ?
C139 C140 C141 120.0 . . ?
C140 C141 C136 120.0 . . ?
C131 C35B C36B 116.5(17) . . ?
C37B C36B C41B 120.0 . . ?
C37B C36B C35B 126.9(9) . . ?
C41B C36B C35B 112.0(9) . . ?
C38B C37B C36B 120.0 . . ?
C37B C38B C39B 120.0 . . ?
C40B C39B C38B 120.0 . . ?
C39B C40B C41B 120.0 . . ?
C40B C41B C36B 120.0 . . ?
C151 C142 C143 113.2(4) . . ?
C151 C142 C121 109.2(4) . . ?
C143 C142 C121 114.6(4) . . ?
C144 C143 C142 114.4(5) . . ?
C146 C144 C145 106.9(7) . . ?
C146 C144 C143 111.4(6) . . ?
C145 C144 C143 112.8(6) . . ?
C152 C151 C156 116.6(4) . . ?
C152 C151 C142 121.9(5) . . ?
C156 C151 C142 121.4(5) . . ?
O157 C152 C151 122.7(5) . . ?
O157 C152 C153 114.9(4) . . ?
C151 C152 C153 122.4(5) . . ?
C152 C153 C154 118.5(4) . . ?
C152 C153 C159 118.3(4) . . ?
C154 C153 C159 123.2(4) . . ?
O158 C154 C155 117.0(4) . . ?
O158 C154 C153 122.1(4) . . ?
C155 C154 C153 120.8(4) . . ?
C156 C155 C154 118.0(5) . . ?
C156 C155 C172 121.1(4) . . ?
C154 C155 C172 120.9(4) . . ?
C155 C156 C151 123.6(5) . . ?
C153 C159 N160 110.3(4) . . ?
C161 N160 C159 117.9(4) . . ?
N160 C161 C162 107.2(4) . . ?
N160 C161 C165 114.6(4) . . ?
C162 C161 C165 110.7(4) . . ?
O163 C162 O164 128.1(5) . . ?
O163 C162 C161 118.1(5) . . ?
O164 C162 C161 113.7(4) . . ?
C166 C165 C161 114.4(5) . . ?
C171 C166 C167 119.3(7) . . ?
C171 C166 C165 118.6(7) . . ?
C167 C166 C165 122.0(7) . . ?
C166 C167 C168 120.0(10) . . ?
C169 C168 C167 121.6(12) . . ?
C168 C169 C170 120.1(10) . . ?
C169 C170 C171 118.3(10) . . ?
C166 C171 C170 120.6(10) . . ?
C155 C172 C173 113.2(4) . . ?
C155 C172 C181 112.0(4) . . ?
C173 C172 C181 112.5(4) . . ?
C172 C173 C174 114.7(4) . . ?
C176 C174 C175 110.6(5) . . ?
C176 C174 C173 109.6(5) . . ?
C175 C174 C173 113.5(4) . . ?
C186 C181 C182 116.4(4) . . ?
C186 C181 C172 124.0(4) . . ?
C182 C181 C172 119.6(4) . . ?
O187 C182 C183 116.1(4) . . ?
O187 C182 C181 122.6(4) . . ?
C183 C182 C181 121.2(4) . . ?
C182 C183 C184 120.1(4) . . ?
C182 C183 C189 116.2(4) . . ?
C184 C183 C189 123.4(4) . . ?
O188 C184 C183 123.1(4) . . ?
O188 C184 C185 117.3(4) . . ?
C183 C184 C185 119.5(4) . . ?
C186 C185 C184 118.1(4) . . ?
C186 C185 C202 123.6(4) . . ?
C184 C185 C202 118.3(4) . . ?
C185 C186 C181 124.6(4) . . ?
N190 C189 C183 112.7(4) . . ?
C189 N190 C191 114.7(4) . . ?
N190 C191 C12B 125.3(7) . . ?
N190 C191 C195 111.8(4) . . ?
C12B C191 C195 120.2(6) . . ?
N190 C191 C192 103.5(5) . . ?
C12B C191 C192 49.0(7) . . ?
C195 C191 C192 104.9(5) . . ?
O194 C192 O193 125.9(7) . . ?
O194 C192 C191 121.4(6) . . ?
O193 C192 C191 112.8(6) . . ?
C196 C195 C191 113.3(4) . . ?
C197 C196 C201 119.2(5) . . ?
C197 C196 C195 120.8(5) . . ?
C201 C196 C195 119.9(5) . . ?
C196 C197 C198 119.7(6) . . ?
C197 C198 C199 120.3(7) . . ?
C200 C199 C198 120.5(6) . . ?
C199 C200 C201 119.9(7) . . ?
C200 C201 C196 120.4(7) . . ?
C203 C202 C211 113.5(4) . . ?
C203 C202 C185 113.7(4) . . ?
C211 C202 C185 110.9(4) . . ?
C202 C203 C204 114.1(5) . . ?
C205 C204 C206 108.8(8) . . ?
C205 C204 C203 114.3(6) . . ?
C206 C204 C203 106.3(6) . . ?
C216 C211 C212 116.2(5) . . ?
C216 C211 C202 122.3(4) . . ?
C212 C211 C202 121.5(5) . . ?
C213 C212 O217 115.2(4) . . ?
C213 C212 C211 122.7(5) . . ?
O217 C212 C211 122.1(5) . . ?
C212 C213 C214 119.3(5) . . ?
C212 C213 C219 118.0(5) . . ?
C214 C213 C219 122.6(5) . . ?
O218 C214 C215 118.6(5) . . ?
O218 C214 C213 121.6(5) . . ?
C215 C214 C213 119.8(5) . . ?
C216 C215 C214 116.9(5) . . ?
C216 C215 C232 123.0(5) . . ?
C214 C215 C232 120.1(5) . . ?
C215 C216 C211 125.1(5) . . ?
N220 C219 C213 111.3(4) . . ?
C219 N220 C221 117.9(4) . . ?
N220 C221 C222 106.0(4) . . ?
N220 C221 C225 111.9(4) . . ?
C222 C221 C225 110.4(4) . . ?
O224 C222 O223 127.8(5) . . ?
O224 C222 C221 115.8(5) . . ?
O223 C222 C221 116.3(4) . . ?
C226 C225 C221 110.2(4) . . ?
C231 C226 C227 118.5(5) . . ?
C231 C226 C225 120.8(5) . . ?
C227 C226 C225 120.7(5) . . ?
C226 C227 C228 119.9(6) . . ?
C229 C228 C227 120.9(6) . . ?
C228 C229 C230 120.8(6) . . ?
C229 C230 C231 118.8(7) . . ?
C226 C231 C230 121.1(7) . . ?
C215 C232 C233 113.1(5) . . ?
C215 C232 C125 112.0(4) . . ?
C233 C232 C125 113.0(4) . . ?
C234 C233 C232 114.4(5) . . ?
C233 C234 C235 109.6(7) . . ?
C233 C234 C236 110.7(7) . . ?
C235 C234 C236 110.6(8) . . ?
O302 N303 O301 118.2(10) . . ?
O302 N303 C304 119.9(9) . . ?
O301 N303 C304 121.5(10) . . ?
O305 N307 O306 123.2 . . ?
O305 N307 C308 118.7 . . ?
O306 N307 C308 118.1 . . ?
N316 O312 N314 51.0(10) . . ?
O313 N314 O312 119.5(10) . . ?
O313 N314 C315 118.8(10) . . ?
O312 N314 C315 120.4(10) . . ?
O317 N316 O312 124(2) . . ?
O322 N323 O321 121.8(7) . . ?
O322 N323 C324 118.1(7) . . ?
O321 N323 C324 120.1(7) . . ?
C328 O325 N327 47(4) 2_656 . ?
C328 O325 N327 63(3) 2_656 2_656 ?
N327 O325 N327 19.3(12) . 2_656 ?
N327 O326 O326 68.72(14) . 2_656 ?
N327 O326 N327 22.6(11) . 2_656 ?
O326 O326 N327 46.7(11) 2_656 2_656 ?
N327 O326 C328 35.1(14) . 2_656 ?
O326 O326 C328 96.0(19) 2_656 2_656 ?
N327 O326 C328 55.6(6) 2_656 2_656 ?
N327 N327 C328 141(5) 2_656 2_656 ?
N327 N327 O325 122(2) 2_656 . ?
C328 N327 O325 28.1(9) 2_656 . ?
N327 N327 O326 110.3(6) 2_656 . ?
C328 N327 O326 95.6(11) 2_656 . ?
O325 N327 O326 123.2 . . ?
N327 N327 C328 23(4) 2_656 . ?
C328 N327 C328 145.8(14) 2_656 . ?
O325 N327 C328 118.7 . . ?
O326 N327 C328 118.1 . . ?
N327 N327 O326 47.1(18) 2_656 2_656 ?
C328 N327 O326 136(3) 2_656 2_656 ?
O325 N327 O326 148(3) . 2_656 ?
O326 N327 O326 64.6(19) . 2_656 ?
C328 N327 O326 63.6(18) . 2_656 ?
N327 N327 O325 39(2) 2_656 2_656 ?
C328 N327 O325 126.8(14) 2_656 2_656 ?
O325 N327 O325 98.9(14) . 2_656 ?
O326 N327 O325 137.3(15) . 2_656 ?
C328 N327 O325 21.0(13) . 2_656 ?
O326 N327 O325 83.9(19) 2_656 2_656 ?
C38D O35D N37D 72(3) 2_656 . ?
C38D O35D N37D 66.9(16) 2_656 2_656 ?
N37D O35D N37D 21(3) . 2_656 ?
C38D O35D O35D 103(4) 2_656 2_656 ?
N37D O35D O35D 55.4(13) . 2_656 ?
N37D O35D O35D 43.2(15) 2_656 2_656 ?
O36D O36D N37D 71.2(14) 2_656 . ?
O36D O36D N37D 59(2) 2_656 2_656 ?
N37D O36D N37D 24(3) . 2_656 ?
O36D O36D C38D 116(3) 2_656 2_656 ?
N37D O36D C38D 57.4(14) . 2_656 ?
N37D O36D C38D 58.8(7) 2_656 2_656 ?
N37D N37D O35D 106(5) 2_656 . ?
N37D N37D O36D 91(4) 2_656 . ?
O35D N37D O36D 123.2 . . ?
N37D N37D O36D 65(4) 2_656 2_656 ?
O35D N37D O36D 166(6) . 2_656 ?
O36D N37D O36D 50(3) . 2_656 ?
N37D N37D C38D 86(6) 2_656 2_656 ?
O35D N37D C38D 52.7(19) . 2_656 ?
O36D N37D C38D 75.7(4) . 2_656 ?
O36D N37D C38D 114(4) 2_656 2_656 ?
N37D N37D O35D 53(3) 2_656 2_656 ?
O35D N37D O35D 81(2) . 2_656 ?
O36D N37D O35D 143(3) . 2_656 ?
O36D N37D O35D 99(3) 2_656 2_656 ?
C38D N37D O35D 108(2) 2_656 2_656 ?
N37D N37D C38D 72(10) 2_656 . ?
O35D N37D C38D 118.7 . . ?
O36D N37D C38D 118.1 . . ?
O36D N37D C38D 70(4) 2_656 . ?
C38D N37D C38D 154(4) 2_656 . ?
O35D N37D C38D 47(3) 2_656 . ?
O327 N329 O328 121(2) . . ?
O327 N329 C330 116.8(15) . . ?
O328 N329 C330 121.7(16) . . ?
O329 N331 O330 123.2 . . ?
O329 N331 C332 118.7 . . ?
O330 N331 C332 118.1 . . ?
O13B C12B O14B 127.9(16) . . ?
O13B C12B C191 130.2(14) . . ?
O14B C12B C191 101.7(13) . . ?
O333 N335 O334 123.2 . . ?
O333 N335 C336 118.7 . . ?
O334 N335 C336 118.1 . . ?
O338 N340 O339 122.8(12) . . ?
O338 N340 C341 127.1(13) . . ?
O339 N340 C341 110.0(10) . . ?
O342 N344 O343 123.2 . . ?
O342 N344 C345 118.7 . . ?
O343 N344 C345 118.1 . . ?
O347 N348 O346 127.9(11) . . ?
O347 N348 C349 114.4(11) . . ?
O346 N348 C349 117.7(11) . . ?
O351 N352 O350 119.3(10) . . ?
O351 N352 C353 118.3(10) . . ?
O350 N352 C353 122.4(9) . . ?
O355 N356 O354 130(3) . . ?
O355 N356 C357 113(2) . . ?
O354 N356 C357 116(2) . . ?
O359 N362 O361 123.2 . . ?
O359 N362 C363 118.7 . . ?
O361 N362 C363 118.1 . . ?
O366 N368 O367 123.2 . . ?
O366 N368 C369 118.7 . . ?
O367 N368 C369 118.1 . . ?
O370 N373 O371 123.2 . . ?
O370 N373 C374 118.7 . . ?
O371 N373 C374 118.1 . . ?
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 C6 1.401(7) . ?
C1 C2 1.398(7) . ?
C1 C112 1.516(7) . ?
C2 O7 1.377(6) . ?
C2 C3 1.409(7) . ?
C3 C4 1.393(7) . ?
C3 C9 1.519(7) . ?
C4 O8 1.380(6) . ?
C4 C5 1.405(7) . ?
C5 C6 1.388(7) . ?
C5 C22 1.513(7) . ?
C9 N10 1.492(7) . ?
N10 C11 1.511(6) . ?
C11 C12 1.530(8) . ?
C11 C15 1.558(10) . ?
C12 O14 1.253(7) . ?
C12 O13 1.274(7) . ?
C15 C16A 1.413(9) . ?
C15 C16B 1.646(10) . ?
C16A C17A 1.3900 . ?
C16A C21A 1.3900 . ?
C17A C18A 1.3900 . ?
C18A C19A 1.3900 . ?
C19A C20A 1.3900 . ?
C20A C21A 1.3900 . ?
C16B C17B 1.3900 . ?
C16B C21B 1.3900 . ?
C17B C18B 1.3900 . ?
C18B C19B 1.3900 . ?
C19B C20B 1.3900 . ?
C20B C21B 1.3900 . ?
C22 C31 1.539(6) . ?
C22 C23 1.545(7) . ?
C23 C24A 1.570(15) . ?
C23 C24B 1.542(13) . ?
C24A C26A 1.467(18) . ?
C24A C25A 1.53(2) . ?
C24B C26B 1.504(17) . ?
C24B C25B 1.541(19) . ?
C31 C32 1.396(6) . ?
C31 C36 1.401(6) . ?
C32 O37 1.368(5) . ?
C32 C33 1.394(6) . ?
C33 C34 1.404(7) . ?
C33 C39 1.492(7) . ?
C34 O38 1.375(5) . ?
C34 C35 1.405(7) . ?
C35 C36 1.393(6) . ?
C35 C52 1.536(6) . ?
C39 N40 1.507(6) . ?
N40 C41 1.501(6) . ?
C41 C45 1.522(7) . ?
C41 C42 1.563(7) . ?
C42 O44 1.224(6) . ?
C42 O43 1.274(6) . ?
C45 C46 1.510(7) . ?
C46 C51 1.388(7) . ?
C46 C47 1.382(7) . ?
C47 C48 1.385(9) . ?
C48 C49 1.384(9) . ?
C49 C50 1.344(9) . ?
C50 C51 1.392(8) . ?
C52 C53 1.530(7) . ?
C52 C61 1.548(7) . ?
C53 C54 1.524(7) . ?
C54 C55 1.506(9) . ?
C54 C56 1.540(9) . ?
C61 C66 1.372(7) . ?
C61 C62 1.395(6) . ?
C62 O67 1.372(5) . ?
C62 C63 1.413(7) . ?
C63 C64 1.395(7) . ?
C63 C69 1.490(6) . ?
C64 O68 1.376(6) . ?
C64 C65 1.383(6) . ?
C65 C66 1.396(7) . ?
C65 C82 1.545(6) . ?
C69 N70 1.507(6) . ?
N70 C71 1.519(6) . ?
C71 C72B 1.491(13) . ?
C71 C75 1.550(7) . ?
C71 C72A 1.547(12) . ?
C72A O74A 1.259(11) . ?
C72A O73A 1.257(13) . ?
C72B O74B 1.248(15) . ?
C72B O73B 1.282(17) . ?
C75 C76 1.510(7) . ?
C76 C77 1.395(7) . ?
C76 C81 1.404(7) . ?
C77 C78 1.386(7) . ?
C78 C79 1.390(8) . ?
C79 C80 1.371(8) . ?
C80 C81 1.395(7) . ?
C82 C91 1.520(7) . ?
C82 C83 1.542(7) . ?
C83 C84 1.558(8) . ?
C84 C86 1.483(9) . ?
C84 C85 1.535(14) . ?
C91 C92 1.389(7) . ?
C91 C96 1.408(6) . ?
C92 O97 1.371(5) . ?
C92 C93 1.404(7) . ?
C93 C94 1.410(7) . ?
C93 C99 1.510(7) . ?
C94 O98 1.360(6) . ?
C94 C95 1.398(7) . ?
C95 C96 1.402(6) . ?
C95 C112 1.539(7) . ?
C99 N100 1.492(6) . ?
N100 C101 1.520(6) . ?
C101 C105 1.467(9) . ?
C101 C102 1.554(9) . ?
C102 O103 1.259(7) . ?
C102 O104 1.267(8) . ?
C105 C106 1.520(9) . ?
C106 C107 1.343(11) . ?
C106 C111 1.359(11) . ?
C107 C108 1.448(11) . ?
C108 C109 1.376(13) . ?
C109 C110 1.302(13) . ?
C110 C111 1.375(12) . ?
C112 C113 1.547(7) . ?
C113 C114 1.520(7) . ?
C114 C115 1.513(9) . ?
C114 C116 1.542(8) . ?
C121 C126 1.382(7) . ?
C121 C122 1.408(8) . ?
C121 C142 1.549(7) . ?
C122 O127 1.374(6) . ?
C122 C123 1.392(7) . ?
C123 C124 1.426(8) . ?
C123 C129 1.496(8) . ?
C124 C125 1.380(8) . ?
C124 O128 1.376(6) . ?
C125 C126 1.389(7) . ?
C125 C232 1.546(8) . ?
C129 N130 1.490(7) . ?
N130 C131 1.469(7) . ?
C131 C35B 1.36(2) . ?
C131 C132 1.520(8) . ?
C131 C135 1.623(9) . ?
C132 O133 1.213(7) . ?
C132 O134 1.257(7) . ?
C135 C136 1.542(8) . ?
C136 C137 1.3900 . ?
C136 C141 1.3900 . ?
C137 C138 1.3900 . ?
C138 C139 1.3900 . ?
C139 C140 1.3900 . ?
C140 C141 1.3900 . ?
C35B C36B 1.62(3) . ?
C36B C37B 1.3900 . ?
C36B C41B 1.3900 . ?
C37B C38B 1.3900 . ?
C38B C39B 1.3900 . ?
C39B C40B 1.3900 . ?
C40B C41B 1.3900 . ?
C142 C151 1.523(7) . ?
C142 C143 1.528(8) . ?
C143 C144 1.528(8) . ?
C144 C146 1.517(10) . ?
C144 C145 1.530(11) . ?
C151 C152 1.389(7) . ?
C151 C156 1.404(7) . ?
C152 O157 1.376(6) . ?
C152 C153 1.404(7) . ?
C153 C154 1.404(7) . ?
C153 C159 1.492(7) . ?
C154 O158 1.376(6) . ?
C154 C155 1.401(7) . ?
C155 C156 1.385(7) . ?
C155 C172 1.526(7) . ?
C159 N160 1.534(6) . ?
N160 C161 1.503(6) . ?
C161 C162 1.529(7) . ?
C161 C165 1.549(7) . ?
C162 O163 1.238(6) . ?
C162 O164 1.260(6) . ?
C165 C166 1.517(8) . ?
C166 C171 1.361(11) . ?
C166 C167 1.385(11) . ?
C167 C168 1.418(12) . ?
C168 C169 1.341(16) . ?
C169 C170 1.394(16) . ?
C170 C171 1.458(11) . ?
C172 C173 1.525(7) . ?
C172 C181 1.527(6) . ?
C173 C174 1.533(7) . ?
C174 C176 1.506(8) . ?
C174 C175 1.505(8) . ?
C181 C186 1.394(7) . ?
C181 C182 1.404(6) . ?
C182 O187 1.365(6) . ?
C182 C183 1.393(7) . ?
C183 C184 1.403(7) . ?
C183 C189 1.507(6) . ?
C184 O188 1.356(6) . ?
C184 C185 1.412(7) . ?
C185 C186 1.367(7) . ?
C185 C202 1.526(7) . ?
C189 N190 1.501(6) . ?
N190 C191 1.502(6) . ?
C191 C12B 1.497(17) . ?
C191 C195 1.520(7) . ?
C191 C192 1.576(9) . ?
C192 O194 1.250(8) . ?
C192 O193 1.272(9) . ?
C195 C196 1.520(7) . ?
C196 C197 1.371(8) . ?
C196 C201 1.407(8) . ?
C197 C198 1.385(9) . ?
C198 C199 1.391(12) . ?
C199 C200 1.350(12) . ?
C200 C201 1.381(9) . ?
C202 C203 1.516(7) . ?
C202 C211 1.523(7) . ?
C203 C204 1.567(9) . ?
C204 C205 1.482(11) . ?
C204 C206 1.541(11) . ?
C211 C216 1.388(7) . ?
C211 C212 1.400(7) . ?
C212 C213 1.381(8) . ?
C212 O217 1.382(6) . ?
C213 C214 1.427(8) . ?
C213 C219 1.504(7) . ?
C214 O218 1.364(7) . ?
C214 C215 1.421(7) . ?
C215 C216 1.393(8) . ?
C215 C232 1.502(8) . ?
C219 N220 1.497(7) . ?
N220 C221 1.496(7) . ?
C221 C222 1.539(7) . ?
C221 C225 1.547(7) . ?
C222 O224 1.236(6) . ?
C222 O223 1.263(6) . ?
C225 C226 1.513(7) . ?
C226 C231 1.379(8) . ?
C226 C227 1.383(8) . ?
C227 C228 1.394(8) . ?
C228 C229 1.331(10) . ?
C229 C230 1.384(11) . ?
C230 C231 1.387(10) . ?
C232 C233 1.530(8) . ?
C233 C234 1.502(10) . ?
C234 C235 1.543(12) . ?
C234 C236 1.580(13) . ?
O301 N303 1.293(12) . ?
O302 N303 1.211(10) . ?
N303 C304 1.507(13) . ?
O305 N307 1.2198 . ?
O306 N307 1.2227 . ?
N307 C308 1.4792 . ?
O312 N316 1.187(19) . ?
O312 N314 1.283(13) . ?
O313 N314 1.238(14) . ?
N314 C315 1.500(12) . ?
N316 O317 1.08(2) . ?
O321 N323 1.228(8) . ?
O322 N323 1.205(7) . ?
N323 C324 1.461(10) . ?
O325 C328 0.593(7) 2_656 ?
O325 N327 1.2197 . ?
O325 N327 1.65(4) 2_656 ?
O326 N327 1.2227 . ?
O326 O326 1.52(7) 2_656 ?
O326 N327 1.57(3) 2_656 ?
O326 C328 1.605(18) 2_656 ?
N327 N327 0.64(4) 2_656 ?
N327 C328 0.93(4) 2_656 ?
N327 C328 1.4792 . ?
N327 O326 1.57(5) 2_656 ?
N327 O325 1.65(3) 2_656 ?
O35D C38D 1.18(4) 2_656 ?
O35D N37D 1.2197 . ?
O35D N37D 1.47(3) 2_656 ?
O35D O35D 1.76(5) 2_656 ?
O36D O36D 1.09(8) 2_656 ?
O36D N37D 1.2228 . ?
O36D N37D 1.35(3) 2_656 ?
O36D C38D 1.62(3) 2_656 ?
N37D N37D 0.55(6) 2_656 ?
N37D O36D 1.35(4) 2_656 ?
N37D C38D 1.41(5) 2_656 ?
N37D O35D 1.47(3) 2_656 ?
N37D C38D 1.4792 . ?
O327 N329 1.09(2) . ?
O328 N329 1.188(15) . ?
N329 C330 1.463(18) . ?
O329 N331 1.2198 . ?
O330 N331 1.2228 . ?
N331 C332 1.4792 . ?
C12B O13B 1.23(2) . ?
C12B O14B 1.24(2) . ?
O333 N335 1.2198 . ?
O334 N335 1.2227 . ?
N335 C336 1.4792 . ?
O338 N340 1.211(13) . ?
O339 N340 1.231(12) . ?
N340 C341 1.466(17) . ?
O342 N344 1.2198 . ?
O343 N344 1.2227 . ?
N344 C345 1.4792 . ?
O346 N348 1.232(11) . ?
O347 N348 1.233(12) . ?
N348 C349 1.467(13) . ?
O350 N352 1.177(10) . ?
O351 N352 1.081(10) . ?
N352 C353 1.519(12) . ?
O354 N356 1.23(3) . ?
O355 N356 1.24(3) . ?
N356 C357 1.51(3) . ?
O359 N362 1.2197 . ?
O361 N362 1.2227 . ?
N362 C363 1.4792 . ?
O366 N368 1.2199 . ?
O367 N368 1.2227 . ?
N368 C369 1.4792 . ?
O370 N373 1.2199 . ?
O371 N373 1.2227 . ?
N373 C374 1.4792 . ?
