# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HPOC-101
_database_code_depnum_ccdc_archive 'CCDC 2097226'
loop_
_audit_author_name
_audit_author_address
'Kongzhao Su'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-07-18 deposited with the CCDC.	2021-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H152 N20 O28'
_chemical_formula_weight         2322.65

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   16.5803(6)
_cell_length_b                   19.1653(7)
_cell_length_c                   28.6484(10)
_cell_angle_alpha                82.336(3)
_cell_angle_beta                 74.654(3)
_cell_angle_gamma                83.677(3)
_cell_volume                     8673.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13331
_cell_measurement_theta_min      3.6980
_cell_measurement_theta_max      70.9210

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.889
_exptl_crystal_F_000             2472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_min  0.73497
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            57657
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.677
_diffrn_reflns_theta_max         72.430
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             32323
_reflns_number_gt                20413
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1333P)²+15.4675P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         32323
_refine_ls_number_parameters     1537
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0998
_refine_ls_wR_factor_ref         0.3206
_refine_ls_wR_factor_gt          0.2913
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O13 O 1.38606(17) 0.36524(15) -0.02447(10) 0.0421(6) Uani 1 1 d . . . . .
H1AD H 1.397772 0.408407 -0.026971 0.050 Uiso 1 1 d R U . . .
O4 O 0.78183(19) 0.33559(15) 0.32475(11) 0.0451(7) Uani 1 1 d . . . . .
H4A2 H 0.762435 0.365965 0.304709 0.054 Uiso 1 1 d R U . . .
O11 O 1.11812(18) 0.21361(16) -0.13107(10) 0.0439(7) Uani 1 1 d . . . . .
H1AC H 1.116369 0.244863 -0.155357 0.053 Uiso 1 1 d R U . . .
O9 O 0.82263(18) 0.19662(16) 0.09439(11) 0.0480(7) Uani 1 1 d . . . . .
H9A1 H 0.779830 0.219928 0.086638 0.058 Uiso 1 1 d R U . . .
O15 O 1.08950(18) 0.33547(16) 0.20263(11) 0.0467(7) Uani 1 1 d . . . . .
H1AF H 1.057861 0.368877 0.217143 0.056 Uiso 1 1 d R U . . .
O6 O 0.87854(19) 0.38629(17) 0.54338(11) 0.0488(7) Uani 1 1 d . . . . .
H6A1 H 0.883540 0.431033 0.539401 0.059 Uiso 1 1 d R U . . .
O12 O 1.3367(2) 0.32865(16) -0.10202(11) 0.0503(7) Uani 1 1 d . . . . .
H1AA H 1.373527 0.331939 -0.086363 0.060 Uiso 1 1 d R U . . .
O5 O 0.8656(2) 0.39457(16) 0.37870(11) 0.0499(7) Uani 1 1 d . . . . .
H5A2 H 0.861140 0.374936 0.354283 0.060 Uiso 1 1 d R U . . .
O16 O 0.85243(18) 0.24833(18) 0.17223(12) 0.0524(8) Uani 1 1 d . . . . .
H1AG H 0.829169 0.219013 0.160662 0.063 Uiso 1 1 d R U . . .
O3 O 0.5297(2) 0.21865(17) 0.36515(12) 0.0538(8) Uani 1 1 d . . . . .
H3A1 H 0.497811 0.186245 0.380892 0.065 Uiso 1 1 d R U . . .
O8 O 0.5197(2) 0.22713(19) 0.67575(12) 0.0560(8) Uani 1 1 d . . . . .
H8A2 H 0.497384 0.257353 0.696042 0.067 Uiso 1 1 d R U . . .
O23 O 1.0015(2) 0.48717(18) 0.27037(13) 0.0550(8) Uani 1 1 d . . . . .
O10 O 0.9629(2) 0.18890(18) -0.07276(11) 0.0535(8) Uani 1 1 d . . . . .
H1AB H 1.005271 0.177529 -0.095933 0.064 Uiso 1 1 d R U . . .
O2 O 0.4250(2) 0.17536(17) 0.45519(12) 0.0520(8) Uani 1 1 d . . . . .
H2A2 H 0.375327 0.196024 0.458946 0.062 Uiso 1 1 d R U . . .
O7 O 0.7737(2) 0.34204(19) 0.63202(13) 0.0582(9) Uani 1 1 d . . . . .
H7A2 H 0.825105 0.345344 0.615890 0.070 Uiso 1 1 d R U . . .
O14 O 1.2379(2) 0.38195(17) 0.14069(12) 0.0587(9) Uani 1 1 d . . . . .
H1AE H 1.208335 0.365216 0.168558 0.070 Uiso 1 1 d R U . . .
O20 O 0.3765(2) 0.35103(18) 0.76419(13) 0.0558(8) Uani 1 1 d . . . . .
O19 O 0.9006(3) 0.58482(19) 0.55111(13) 0.0647(9) Uani 1 1 d . . . . .
O18 O 0.7201(2) 0.50395(18) 0.24960(14) 0.0613(9) Uani 1 1 d . . . . .
O1 O 0.4188(2) 0.2006(2) 0.61869(14) 0.0663(10) Uani 1 1 d . . . . .
H1A1 H 0.440338 0.193603 0.643293 0.080 Uiso 1 1 d R U . . .
O21 O 1.0684(2) 0.33955(18) -0.24178(13) 0.0598(9) Uani 1 1 d . . . . .
O17 O 0.1961(3) 0.2508(2) 0.45344(14) 0.0693(10) Uani 1 1 d . . . . .
N16 N 0.8918(2) 0.44806(18) 0.25076(13) 0.0429(8) Uani 1 1 d . . . . .
H16 H 0.839094 0.452769 0.252060 0.051 Uiso 1 1 calc R U . . .
N7 N 0.6611(2) 0.37794(19) 0.28724(14) 0.0474(9) Uani 1 1 d . . . . .
N3 N 0.5366(2) 0.3386(2) 0.71121(14) 0.0483(9) Uani 1 1 d . . . . .
O22 O 1.4637(2) 0.5466(2) -0.06474(15) 0.0726(11) Uani 1 1 d . . . . .
N6 N 0.9033(2) 0.5700(2) 0.47339(15) 0.0505(9) Uani 1 1 d . . . . .
H6 H 0.908690 0.589314 0.443982 0.061 Uiso 1 1 calc R U . . .
N4 N 0.5037(2) 0.3937(2) 0.73935(14) 0.0482(9) Uani 1 1 d . . . . .
H4 H 0.534820 0.425849 0.741010 0.058 Uiso 1 1 calc R U . . .
N12 N 1.1780(2) 0.37760(19) -0.22118(13) 0.0454(8) Uani 1 1 d . . . . .
H12 H 1.214781 0.408158 -0.227364 0.054 Uiso 1 1 calc R U . . .
N8 N 0.6238(2) 0.42608(19) 0.25735(13) 0.0452(8) Uani 1 1 d . . . . .
H8 H 0.579690 0.416436 0.249775 0.054 Uiso 1 1 calc R U . . .
N13 N 1.3743(2) 0.47630(19) 0.01660(14) 0.0468(8) Uani 1 1 d . . . . .
N15 N 0.9433(2) 0.39327(19) 0.22942(13) 0.0448(8) Uani 1 1 d . . . . .
N9 N 0.7559(2) 0.24860(19) 0.02635(15) 0.0477(9) Uani 1 1 d . . . . .
N11 N 1.1754(2) 0.32442(19) -0.18323(13) 0.0464(8) Uani 1 1 d . . . . .
N14 N 1.3921(2) 0.5458(2) 0.01476(15) 0.0494(9) Uani 1 1 d . . . . .
H14 H 1.375437 0.568674 0.039891 0.059 Uiso 1 1 calc R U . . .
N5 N 0.8913(2) 0.4990(2) 0.48505(14) 0.0478(9) Uani 1 1 d . . . . .
O24 O 0.6112(3) 0.2810(2) 0.08957(16) 0.0820(13) Uani 1 1 d . . . . .
N10 N 0.6887(2) 0.28592(19) 0.01206(16) 0.0511(9) Uani 1 1 d . . . . .
H10 H 0.691416 0.299209 -0.018164 0.061 Uiso 1 1 calc R U . . .
N1 N 0.2961(3) 0.2317(2) 0.51438(16) 0.0554(10) Uani 1 1 d . . . . .
N2 N 0.2167(2) 0.2651(2) 0.52584(17) 0.0576(10) Uani 1 1 d . . . . .
H2 H 0.196628 0.280472 0.553804 0.069 Uiso 1 1 calc R U . . .
C50 C 0.9593(2) 0.1400(2) 0.07391(15) 0.0383(9) Uani 1 1 d . . . . .
C59 C 1.2493(3) 0.2697(2) 0.10812(16) 0.0407(9) Uani 1 1 d . . . . .
C70 C 1.1748(2) 0.1672(2) -0.06411(15) 0.0383(9) Uani 1 1 d . . . . .
C62 C 1.3411(2) 0.3347(2) 0.01900(15) 0.0394(9) Uani 1 1 d . . . . .
C10 C 0.6540(3) 0.2763(2) 0.34440(15) 0.0408(9) Uani 1 1 d . . . . .
C71 C 1.2335(2) 0.1715(2) -0.03806(15) 0.0385(9) Uani 1 1 d . . . . .
H71 H 1.234204 0.138206 -0.011357 0.046 Uiso 1 1 calc R U . . .
C66 C 1.2914(3) 0.2226(2) -0.04951(15) 0.0419(9) Uani 1 1 d . . . . .
C67 C 1.2864(3) 0.2742(2) -0.08819(15) 0.0406(9) Uani 1 1 d . . . . .
C54 C 0.9687(3) 0.2927(2) 0.18720(15) 0.0415(9) Uani 1 1 d . . . . .
C55 C 1.0555(3) 0.2876(2) 0.18374(15) 0.0423(9) Uani 1 1 d . . . . .
C49 C 1.0291(3) 0.1196(2) 0.03793(15) 0.0387(9) Uani 1 1 d . . . . .
H49 H 1.075010 0.095593 0.047482 0.046 Uiso 1 1 calc R U . . .
C46 C 0.8934(3) 0.1928(2) 0.01008(16) 0.0421(9) Uani 1 1 d . . . . .
C68 C 1.2277(3) 0.2728(2) -0.11595(15) 0.0410(9) Uani 1 1 d . . . . .
C11 C 0.7349(3) 0.2821(2) 0.35034(15) 0.0406(9) Uani 1 1 d . . . . .
C22 C 0.7681(3) 0.2375(2) 0.59396(15) 0.0441(9) Uani 1 1 d . . . . .
C56 C 1.0747(3) 0.1849(2) 0.14224(15) 0.0403(9) Uani 1 1 d . . . . .
H56 H 1.110427 0.149105 0.126966 0.048 Uiso 1 1 calc R U . . .
C72 C 1.1124(3) 0.1104(2) -0.05002(15) 0.0408(9) Uani 1 1 d . . . . .
H72 H 1.094187 0.106072 -0.079324 0.049 Uiso 1 1 calc R U . . .
C74 C 1.2323(3) 0.0132(2) -0.07372(17) 0.0462(10) Uani 1 1 d . . . . .
H74 H 1.271016 0.050604 -0.080758 0.055 Uiso 1 1 calc R U . . .
O27 O 0.8139(3) 1.0584(2) 0.49666(18) 0.0891(13) Uani 1 1 d . . . . .
C92 C 0.9278(3) 0.4944(2) 0.26970(15) 0.0443(10) Uani 1 1 d . . . . .
C15 C 0.8597(3) 0.2811(2) 0.42872(16) 0.0421(9) Uani 1 1 d . . . . .
C53 C 0.9369(3) 0.2404(2) 0.16768(16) 0.0433(9) Uani 1 1 d . . . . .
C58 C 1.2030(3) 0.2315(2) 0.15649(15) 0.0406(9) Uani 1 1 d . . . . .
H58 H 1.209769 0.257471 0.182290 0.049 Uiso 1 1 calc R U . . .
C45 C 0.8912(3) 0.1766(2) 0.05889(16) 0.0402(9) Uani 1 1 d . . . . .
C63 C 1.3237(2) 0.2650(2) 0.02219(15) 0.0393(9) Uani 1 1 d . . . . .
C51 C 0.9549(3) 0.1257(2) 0.12811(16) 0.0410(9) Uani 1 1 d . . . . .
H51 H 0.895185 0.126131 0.145035 0.049 Uiso 1 1 calc R U . . .
C13 C 0.7204(3) 0.1816(2) 0.40919(16) 0.0434(9) Uani 1 1 d . . . . .
H13 H 0.741999 0.150085 0.431333 0.052 Uiso 1 1 calc R U . . .
C65 C 1.3573(3) 0.2221(2) -0.02104(15) 0.0408(9) Uani 1 1 d . . . . .
H65 H 1.404417 0.246240 -0.042906 0.049 Uiso 1 1 calc R U . . .
C69 C 1.1737(3) 0.2179(2) -0.10372(15) 0.0409(9) Uani 1 1 d . . . . .
C47 C 0.9652(3) 0.1707(2) -0.02524(16) 0.0421(9) Uani 1 1 d . . . . .
C73 C 1.1550(3) 0.0371(2) -0.03596(16) 0.0431(9) Uani 1 1 d . . . . .
H73A H 1.170446 0.038656 -0.005762 0.052 Uiso 1 1 calc R U . . .
H73B H 1.114349 0.002115 -0.029929 0.052 Uiso 1 1 calc R U . . .
C93 C 0.8690(3) 0.5564(2) 0.28836(15) 0.0444(10) Uani 1 1 d . . . . .
H93A H 0.882205 0.569756 0.316832 0.053 Uiso 1 1 calc R U . . .
H93B H 0.811615 0.543227 0.297774 0.053 Uiso 1 1 calc R U . . .
C61 C 1.3118(3) 0.3741(2) 0.05949(16) 0.0416(9) Uani 1 1 d . . . . .
C20 C 0.8630(2) 0.2806(2) 0.51379(16) 0.0416(9) Uani 1 1 d . . . . .
C48 C 1.0339(3) 0.1332(2) -0.01185(15) 0.0386(9) Uani 1 1 d . . . . .
C64 C 1.2778(3) 0.2346(2) 0.06671(16) 0.0419(9) Uani 1 1 d . . . . .
H64 H 1.265343 0.187960 0.068895 0.050 Uiso 1 1 calc R U . . .
C12 C 0.7697(3) 0.2348(2) 0.38245(15) 0.0414(9) Uani 1 1 d . . . . .
C9 C 0.6077(3) 0.2214(2) 0.37222(16) 0.0439(9) Uani 1 1 d . . . . .
C94 C 1.3304(3) 0.4467(2) 0.05702(17) 0.0453(10) Uani 1 1 d . . . . .
H94 H 1.311026 0.471619 0.084085 0.054 Uiso 1 1 calc R U . . .
C105 C 0.8844(3) 0.4658(2) 0.45045(18) 0.0468(10) Uani 1 1 d . . . . .
H105 H 0.886665 0.489460 0.419656 0.056 Uiso 1 1 calc R U . . .
C107 C 0.6113(3) 0.3403(2) 0.68535(17) 0.0483(10) Uani 1 1 d . . . . .
H107 H 0.642871 0.376859 0.686652 0.058 Uiso 1 1 calc R U . . .
C103 C 0.6568(3) 0.4874(2) 0.24045(16) 0.0441(10) Uani 1 1 d . . . . .
C57 C 1.1090(3) 0.2345(2) 0.16052(15) 0.0402(9) Uani 1 1 d . . . . .
O28 O 0.0218(3) 0.3999(3) 0.62615(17) 0.0988(16) Uani 1 1 d . . . . .
C16 C 0.8649(3) 0.3543(2) 0.42214(16) 0.0420(9) Uani 1 1 d . . . . .
C91 C 0.9134(3) 0.3485(2) 0.21044(16) 0.0445(10) Uani 1 1 d . . . . .
H91 H 0.856534 0.352034 0.211606 0.053 Uiso 1 1 calc R U . . .
C102 C 0.6185(3) 0.3272(2) 0.31183(16) 0.0428(9) Uani 1 1 d . . . . .
H102 H 0.564901 0.323089 0.308694 0.051 Uiso 1 1 calc R U . . .
C60 C 1.2649(3) 0.3403(2) 0.10405(16) 0.0453(10) Uani 1 1 d . . . . .
C8 C 0.6395(3) 0.1727(2) 0.40455(16) 0.0419(9) Uani 1 1 d . . . . .
C18 C 0.8713(3) 0.3526(2) 0.50557(16) 0.0430(9) Uani 1 1 d . . . . .
C5 C 0.5810(3) 0.1200(2) 0.52346(17) 0.0463(10) Uani 1 1 d . . . . .
H5 H 0.634427 0.096954 0.518370 0.056 Uiso 1 1 calc R U . . .
C52 C 0.9896(3) 0.1859(2) 0.14558(15) 0.0404(9) Uani 1 1 d . . . . .
C17 C 0.8728(3) 0.3903(2) 0.46000(16) 0.0424(9) Uani 1 1 d . . . . .
C19 C 0.8572(2) 0.2467(2) 0.47485(16) 0.0427(9) Uani 1 1 d . . . . .
H19 H 0.851402 0.198339 0.480022 0.051 Uiso 1 1 calc R U . . .
C23 C 0.7179(3) 0.1860(2) 0.58992(17) 0.0464(10) Uani 1 1 d . . . . .
H23 H 0.740942 0.153207 0.567900 0.056 Uiso 1 1 calc R U . . .
C14 C 0.8576(3) 0.2417(2) 0.38636(15) 0.0396(9) Uani 1 1 d . . . . .
H14A H 0.884598 0.270892 0.356770 0.048 Uiso 1 1 calc R U . . .
C24 C 0.7309(3) 0.2882(2) 0.62578(17) 0.0466(10) Uani 1 1 d . . . . .
C97 C 1.2241(3) 0.3268(2) -0.15578(15) 0.0424(9) Uani 1 1 d . . . . .
H97 H 1.258032 0.364135 -0.161560 0.051 Uiso 1 1 calc R U . . .
C33 C 0.6458(3) 0.0413(2) 0.43457(18) 0.0504(11) Uani 1 1 d . . . . .
H33A H 0.689993 0.046522 0.449998 0.061 Uiso 1 1 calc R U . . .
H33B H 0.612011 0.004603 0.454302 0.061 Uiso 1 1 calc R U . . .
C104 C 0.6069(3) 0.5378(2) 0.21060(16) 0.0449(10) Uani 1 1 d . . . . .
H10O H 0.641906 0.549899 0.178172 0.054 Uiso 1 1 calc R U . . .
H10N H 0.559070 0.515355 0.207619 0.054 Uiso 1 1 calc R U . . .
C108 C 0.4228(3) 0.3959(2) 0.76378(15) 0.0432(9) Uani 1 1 d . . . . .
C25 C 0.6481(3) 0.2858(2) 0.65371(16) 0.0457(10) Uani 1 1 d . . . . .
C98 C 1.1221(3) 0.3811(2) -0.24853(16) 0.0447(10) Uani 1 1 d . . . . .
N17 N 0.1478(3) 0.3282(3) 0.32088(17) 0.0762(14) Uani 1 1 d . . . . .
C7 C 0.5899(3) 0.1117(2) 0.43414(17) 0.0447(10) Uani 1 1 d . . . . .
H7 H 0.547162 0.105194 0.417494 0.054 Uiso 1 1 calc R U . . .
C85 C 0.9945(3) 0.0527(2) 0.14244(16) 0.0432(9) Uani 1 1 d . . . . .
H85A H 0.971017 0.017605 0.129575 0.052 Uiso 1 1 calc R U . . .
H85B H 1.054217 0.051042 0.127017 0.052 Uiso 1 1 calc R U . . .
C3 C 0.4623(3) 0.1651(2) 0.49280(18) 0.0473(10) Uani 1 1 d . . . . .
C26 C 0.6008(3) 0.2307(3) 0.64936(16) 0.0475(10) Uani 1 1 d . . . . .
C27 C 0.6356(3) 0.1811(2) 0.61692(16) 0.0469(10) Uani 1 1 d . . . . .
C21 C 0.8593(3) 0.2416(2) 0.56386(17) 0.0476(10) Uani 1 1 d . . . . .
H21 H 0.885832 0.270379 0.580483 0.057 Uiso 1 1 calc R U . . .
O25 O 0.2475(3) 0.3467(3) 0.25086(17) 0.1018(16) Uani 1 1 d . . . . .
C4 C 0.5429(3) 0.1317(2) 0.48506(17) 0.0463(10) Uani 1 1 d . . . . .
C81 C 1.2413(3) 0.1548(2) 0.16579(17) 0.0470(10) Uani 1 1 d . . . . .
H81A H 1.236462 0.127864 0.140414 0.056 Uiso 1 1 calc R U . . .
H81B H 1.300475 0.155944 0.163655 0.056 Uiso 1 1 calc R U . . .
C6 C 0.5421(3) 0.1415(2) 0.56957(17) 0.0490(10) Uani 1 1 d . . . . .
C106 C 0.9066(3) 0.6086(3) 0.50901(19) 0.0511(11) Uani 1 1 d . . . . .
C2 C 0.4208(3) 0.1882(2) 0.53855(19) 0.0522(11) Uani 1 1 d . . . . .
C1 C 0.4624(3) 0.1769(3) 0.57565(18) 0.0524(11) Uani 1 1 d . . . . .
C100 C 0.1705(3) 0.2736(2) 0.49267(18) 0.0499(11) Uani 1 1 d . . . . .
C37 C 0.9102(3) 0.1708(2) 0.38563(16) 0.0452(10) Uani 1 1 d . . . . .
H37A H 0.884708 0.139613 0.414023 0.054 Uiso 1 1 calc R U . . .
H37B H 0.965679 0.178445 0.388231 0.054 Uiso 1 1 calc R U . . .
C95 C 1.4373(3) 0.5761(3) -0.0287(2) 0.0553(12) Uani 1 1 d . . . . .
C89 C 0.8221(3) 0.2330(2) -0.00582(18) 0.0486(10) Uani 1 1 d . . . . .
H89 H 0.825782 0.246569 -0.038670 0.058 Uiso 1 1 calc R U . . .
C86 C 0.9825(3) 0.0325(3) 0.19697(17) 0.0527(11) Uani 1 1 d . . . . .
H86 H 1.008868 0.067184 0.209115 0.063 Uiso 1 1 calc R U . . .
N20 N 0.4464(3) 0.2885(3) 0.2041(2) 0.0774(14) Uani 1 1 d . . . . .
C77 C 1.3922(3) 0.1474(2) -0.00578(18) 0.0504(11) Uani 1 1 d . . . . .
C28 C 0.5822(3) 0.1224(3) 0.61221(18) 0.0548(12) Uani 1 1 d . . . . .
H28 H 0.535635 0.120493 0.641614 0.066 Uiso 1 1 calc R U . . .
C75 C 1.2768(3) -0.0534(3) -0.0533(2) 0.0558(12) Uani 1 1 d . . . . .
H75A H 1.292336 -0.044029 -0.024857 0.084 Uiso 1 1 calc R U . . .
H75B H 1.326299 -0.067198 -0.077436 0.084 Uiso 1 1 calc R U . . .
H75C H 1.239832 -0.090847 -0.044728 0.084 Uiso 1 1 calc R U . . .
C99 C 0.3361(3) 0.2232(3) 0.5473(2) 0.0569(12) Uani 1 1 d . . . . .
H99 H 0.311095 0.239618 0.577354 0.068 Uiso 1 1 calc R U . . .
C101 C 0.0858(3) 0.3137(2) 0.5083(2) 0.0546(12) Uani 1 1 d . . . . .
H10L H 0.065706 0.307208 0.543451 0.066 Uiso 1 1 calc R U . . .
H10M H 0.045759 0.295743 0.494471 0.066 Uiso 1 1 calc R U . . .
C38 C 0.9197(3) 0.1335(3) 0.33972(18) 0.0552(12) Uani 1 1 d . . . . .
H38 H 0.864401 0.119863 0.339794 0.066 Uiso 1 1 calc R U . . .
C34 C 0.6857(3) 0.0174(3) 0.38457(19) 0.0561(12) Uani 1 1 d . . . . .
H34 H 0.713107 0.057338 0.363698 0.067 Uiso 1 1 calc R U . . .
O26 O 0.4982(4) 0.3656(3) 0.2384(2) 0.118(2) Uani 1 1 d . . . . .
C76 C 1.2142(3) 0.0029(3) -0.12147(18) 0.0567(12) Uani 1 1 d . . . . .
H76A H 1.179616 -0.035867 -0.116412 0.085 Uiso 1 1 calc R U . . .
H76B H 1.265992 -0.007158 -0.145025 0.085 Uiso 1 1 calc R U . . .
H76C H 1.185454 0.045100 -0.133173 0.085 Uiso 1 1 calc R U . . .
N19 N 0.8452(4) 0.9454(3) 0.5266(2) 0.0792(14) Uani 1 1 d . . . . .
N18 N -0.1084(4) 0.4397(4) 0.6671(2) 0.096(2) Uani 1 1 d . . . . .
C90 C 0.6188(3) 0.3009(3) 0.0470(2) 0.0569(13) Uani 1 1 d . . . . .
C111 C 0.1776(3) 0.3617(3) 0.2775(2) 0.0646(14) Uani 1 1 d . . . . .
H111 H 0.144035 0.398771 0.266205 0.078 Uiso 1 1 calc R U . . .
C41 C 0.9106(4) 0.1693(3) 0.5616(2) 0.0662(14) Uani 1 1 d . . . . .
C78 C 1.4655(3) 0.1471(3) 0.0189(2) 0.0646(14) Uani 1 1 d . . . . .
H78 H 1.451456 0.185455 0.039827 0.078 Uiso 1 1 calc R U . . .
C96 C 1.4486(3) 0.6544(3) -0.0271(2) 0.0669(16) Uani 1 1 d . . . . .
H96A H 1.443468 0.663300 0.006181 0.080 Uiso 1 1 calc R U . . .
H96B H 1.503725 0.666147 -0.046567 0.080 Uiso 1 1 calc R U . . .
C29 C 0.6284(4) 0.0491(3) 0.6123(2) 0.0667(14) Uani 1 1 d . . . . .
H29A H 0.595498 0.017095 0.602895 0.080 Uiso 1 1 calc R U . . .
H29B H 0.681444 0.051239 0.587838 0.080 Uiso 1 1 calc R U . . .
C39 C 0.9514(5) 0.1827(3) 0.2931(2) 0.0761(17) Uani 1 1 d . . . . .
H39A H 1.001241 0.202443 0.294629 0.114 Uiso 1 1 calc R U . . .
H39B H 0.908920 0.220097 0.289962 0.114 Uiso 1 1 calc R U . . .
H39C H 0.963776 0.156405 0.265416 0.114 Uiso 1 1 calc R U . . .
C36 C 0.6218(4) -0.0037(3) 0.3613(2) 0.0754(16) Uani 1 1 d . . . . .
H36A H 0.593748 -0.042702 0.381114 0.113 Uiso 1 1 calc R U . . .
H36B H 0.649554 -0.017436 0.329544 0.113 Uiso 1 1 calc R U . . .
H36C H 0.581548 0.035506 0.358267 0.113 Uiso 1 1 calc R U . . .
C40 C 0.9781(4) 0.0668(3) 0.3414(2) 0.0712(16) Uani 1 1 d . . . . .
H40A H 0.982850 0.043158 0.313198 0.107 Uiso 1 1 calc R U . . .
H40B H 0.955876 0.036149 0.370254 0.107 Uiso 1 1 calc R U . . .
H40C H 1.032487 0.079086 0.341838 0.107 Uiso 1 1 calc R U . . .
C82 C 1.1989(4) 0.1171(3) 0.2154(2) 0.0677(14) Uani 1 1 d . . . . .
H82 H 1.140111 0.113486 0.216101 0.081 Uiso 1 1 calc R U . . .
C87 C 1.0283(5) -0.0405(3) 0.2064(2) 0.0770(17) Uani 1 1 d . . . . .
H87A H 1.005481 -0.075345 0.193504 0.115 Uiso 1 1 calc R U . . .
H87B H 1.021042 -0.052540 0.240756 0.115 Uiso 1 1 calc R U . . .
H87C H 1.087042 -0.038903 0.190654 0.115 Uiso 1 1 calc R U . . .
C35 C 0.7533(4) -0.0434(3) 0.3869(3) 0.0796(17) Uani 1 1 d . . . . .
H35A H 0.799935 -0.026314 0.394747 0.119 Uiso 1 1 calc R U . . .
H35B H 0.771895 -0.061788 0.355961 0.119 Uiso 1 1 calc R U . . .
H35C H 0.730419 -0.080078 0.411564 0.119 Uiso 1 1 calc R U . . .
C88 C 0.8890(4) 0.0345(4) 0.2254(2) 0.0757(17) Uani 1 1 d . . . . .
H88A H 0.864991 0.082393 0.224378 0.114 Uiso 1 1 calc R U . . .
H88B H 0.884685 0.015469 0.258655 0.114 Uiso 1 1 calc R U . . .
H88C H 0.859409 0.006760 0.210870 0.114 Uiso 1 1 calc R U . . .
C120 C 0.4798(4) 0.3467(4) 0.2011(3) 0.0828(19) Uani 1 1 d . . . . .
H120 H 0.490878 0.375621 0.171773 0.099 Uiso 1 1 calc R U . . .
C117 C 0.8594(5) 1.0128(3) 0.5132(3) 0.088(2) Uani 1 1 d . . . . .
H117 H 0.909187 1.026778 0.516790 0.105 Uiso 1 1 calc R U . . .
C84 C 1.2006(5) 0.1569(4) 0.2577(2) 0.088(2) Uani 1 1 d . . . . .
H84A H 1.257667 0.160551 0.258049 0.132 Uiso 1 1 calc R U . . .
H84B H 1.171837 0.131884 0.287748 0.132 Uiso 1 1 calc R U . . .
H84C H 1.173193 0.203366 0.253922 0.132 Uiso 1 1 calc R U . . .
C83 C 1.2408(6) 0.0423(3) 0.2200(3) 0.094(2) Uani 1 1 d . . . . .
H83A H 1.230983 0.016324 0.195821 0.141 Uiso 1 1 calc R U . . .
H83B H 1.217539 0.019103 0.251826 0.141 Uiso 1 1 calc R U . . .
H83C H 1.300008 0.044398 0.215172 0.141 Uiso 1 1 calc R U . . .
C112 C -0.0484(4) 0.4442(4) 0.6297(2) 0.0816(18) Uani 1 1 d . . . . .
H112 H -0.052324 0.478467 0.604000 0.098 Uiso 1 1 calc R U . . .
C109 C 0.0631(4) 0.3454(4) 0.3485(3) 0.090(2) Uani 1 1 d . . . . .
H9N H 0.040030 0.387501 0.332922 0.135 Uiso 1 1 calc R U . . .
H9M H 0.063571 0.353136 0.380855 0.135 Uiso 1 1 calc R U . . .
H9L H 0.029388 0.307127 0.350085 0.135 Uiso 1 1 calc R U . . .
C116 C 0.8985(5) 0.8958(4) 0.5499(3) 0.089(2) Uani 1 1 d . . . . .
H11A H 0.946094 0.918590 0.551783 0.134 Uiso 1 1 calc R U . . .
H11B H 0.917326 0.856372 0.531224 0.134 Uiso 1 1 calc R U . . .
H11C H 0.867466 0.879491 0.582096 0.134 Uiso 1 1 calc R U . . .
C42 C 0.9333(5) 0.1402(5) 0.6092(3) 0.102(2) Uani 1 1 d D . . . .
H42 H 0.918835 0.180144 0.628719 0.122 Uiso 1 1 calc R U . . .
C30 C 0.6452(5) 0.0193(4) 0.6600(3) 0.0855(19) Uani 1 1 d . . . . .
H30 H 0.675452 0.052419 0.670909 0.103 Uiso 1 1 calc R U . . .
C118 C 0.4144(4) 0.2726(5) 0.1664(3) 0.106(3) Uani 1 1 d . . . . .
H11D H 0.354300 0.274140 0.176940 0.159 Uiso 1 1 calc R U . . .
H11E H 0.436299 0.226165 0.157882 0.159 Uiso 1 1 calc R U . . .
H11F H 0.430699 0.306515 0.138430 0.159 Uiso 1 1 calc R U . . .
C119 C 0.4288(4) 0.2394(5) 0.2492(3) 0.104(3) Uani 1 1 d . . . . .
H11G H 0.468747 0.243390 0.267432 0.157 Uiso 1 1 calc R U . . .
H11H H 0.432881 0.191920 0.241155 0.157 Uiso 1 1 calc R U . . .
H11I H 0.373184 0.251079 0.268485 0.157 Uiso 1 1 calc R U . . .
C80 C 1.5467(5) 0.1607(5) -0.0164(3) 0.111(3) Uani 1 1 d . . . . .
H80A H 1.587803 0.165479 0.000795 0.166 Uiso 1 1 calc R U . . .
H80B H 1.540103 0.203501 -0.037187 0.166 Uiso 1 1 calc R U . . .
H80C H 1.564714 0.122036 -0.035845 0.166 Uiso 1 1 calc R U . . .
C115 C 0.7654(7) 0.9198(4) 0.5220(4) 0.131(4) Uani 1 1 d . . . . .
H11J H 0.739190 0.893029 0.551880 0.197 Uiso 1 1 calc R U . . .
H11K H 0.778032 0.890548 0.495880 0.197 Uiso 1 1 calc R U . . .
H11L H 0.728122 0.959638 0.515250 0.197 Uiso 1 1 calc R U . . .
C114 C -0.1195(7) 0.3954(7) 0.7105(3) 0.150(5) Uani 1 1 d . . . . .
H11M H -0.068627 0.366311 0.710849 0.225 Uiso 1 1 calc R U . . .
H11N H -0.164146 0.365898 0.713267 0.225 Uiso 1 1 calc R U . . .
H11O H -0.133513 0.423239 0.737444 0.225 Uiso 1 1 calc R U . . .
C79 C 1.4743(5) 0.0779(5) 0.0517(4) 0.143(5) Uani 1 1 d . . . . .
H79A H 1.507498 0.042722 0.032311 0.214 Uiso 1 1 calc R U . . .
H79B H 1.419716 0.061938 0.067055 0.214 Uiso 1 1 calc R U . . .
H79C H 1.501223 0.085859 0.076112 0.214 Uiso 1 1 calc R U . . .
C110 C 0.1958(9) 0.2721(7) 0.3412(3) 0.188(7) Uani 1 1 d . . . . .
H11P H 0.183022 0.227879 0.333721 0.281 Uiso 1 1 calc R U . . .
H11Q H 0.182452 0.272447 0.375904 0.281 Uiso 1 1 calc R U . . .
H11R H 0.254480 0.278056 0.327750 0.281 Uiso 1 1 calc R U . . .
C113 C -0.1870(5) 0.4900(5) 0.6651(4) 0.124(4) Uani 1 1 d . . . . .
H11S H -0.176397 0.520216 0.634972 0.186 Uiso 1 1 calc R U . . .
H11T H -0.200018 0.518269 0.691832 0.186 Uiso 1 1 calc R U . . .
H11U H -0.233451 0.462867 0.667404 0.186 Uiso 1 1 calc R U . . .
C31 C 0.6975(7) -0.0506(5) 0.6544(4) 0.132(4) Uani 1 1 d . . . . .
H31A H 0.697682 -0.074644 0.685957 0.199 Uiso 1 1 calc R U . . .
H31B H 0.753977 -0.042168 0.636520 0.199 Uiso 1 1 calc R U . . .
H31C H 0.674031 -0.079277 0.637036 0.199 Uiso 1 1 calc R U . . .
C44 C 0.8802(6) 0.0871(6) 0.6375(4) 0.151(5) Uani 1 1 d D . . . .
H44A H 0.878308 0.051299 0.617481 0.226 Uiso 1 1 calc R U . . .
H44B H 0.824667 0.108354 0.649668 0.226 Uiso 1 1 calc R U . . .
H44C H 0.902349 0.066182 0.664396 0.226 Uiso 1 1 calc R U . . .
C43 C 1.0224(7) 0.1258(10) 0.6032(6) 0.280(12) Uani 1 1 d D U . . .
H43A H 1.032936 0.084353 0.624153 0.420 Uiso 1 1 calc R U . . .
H43B H 1.044787 0.165315 0.611414 0.420 Uiso 1 1 calc R U . . .
H43C H 1.048870 0.118322 0.569931 0.420 Uiso 1 1 calc R U . . .
C32 C 0.5666(6) 0.0050(8) 0.6974(4) 0.187(7) Uani 1 1 d . . . . .
H32A H 0.527217 -0.010562 0.682449 0.281 Uiso 1 1 calc R U . . .
H32B H 0.543327 0.047308 0.712066 0.281 Uiso 1 1 calc R U . . .
H32C H 0.578218 -0.031180 0.721844 0.281 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O13 C62 1.364(5) . ?
O4 C11 1.367(5) . ?
O11 C69 1.373(5) . ?
O9 C45 1.367(5) . ?
O15 C55 1.364(5) . ?
O6 C18 1.370(5) . ?
O12 C67 1.358(5) . ?
O5 C16 1.372(5) . ?
O16 C53 1.364(5) . ?
O3 C9 1.369(5) . ?
O8 C26 1.361(5) . ?
O23 C92 1.220(5) . ?
O10 C47 1.369(5) . ?
O2 C3 1.360(6) . ?
O7 C24 1.371(5) . ?
O14 C60 1.355(5) . ?
O20 C108 1.212(5) . ?
O19 C106 1.214(6) . ?
O18 C103 1.230(5) . ?
O1 C1 1.362(6) . ?
O21 C98 1.219(5) . ?
O17 C100 1.213(6) . ?
N16 C92 1.363(6) . ?
N16 N15 1.380(5) . ?
N7 C102 1.283(6) . ?
N7 N8 1.382(5) . ?
N3 C107 1.265(6) . ?
N3 N4 1.390(5) . ?
O22 C95 1.199(7) . ?
N6 C106 1.354(6) . ?
N6 N5 1.380(5) . ?
N4 C108 1.337(6) . ?
N12 C98 1.355(6) . ?
N12 N11 1.383(5) . ?
N8 C103 1.328(6) . ?
N13 C94 1.289(6) . ?
N13 N14 1.386(5) . ?
N15 C91 1.280(6) . ?
N9 C89 1.269(6) . ?
N9 N10 1.381(5) . ?
N11 C97 1.275(6) . ?
N14 C95 1.363(6) . ?
N5 C105 1.283(6) . ?
O24 C90 1.206(7) . ?
N10 C90 1.348(7) . ?
N1 C99 1.274(7) . ?
N1 N2 1.376(6) . ?
N2 C100 1.354(7) . ?
C50 C49 1.389(6) . ?
C50 C45 1.399(6) . ?
C50 C51 1.524(6) . ?
C59 C64 1.389(6) . ?
C59 C60 1.389(6) . ?
C59 C58 1.528(6) . ?
C70 C71 1.389(6) . ?
C70 C69 1.395(6) . ?
C70 C72 1.527(6) . ?
C62 C63 1.383(6) . ?
C62 C61 1.416(6) . ?
C10 C9 1.400(6) . ?
C10 C11 1.414(6) . ?
C10 C102 1.445(6) . ?
C71 C66 1.395(6) . ?
C66 C67 1.397(6) . ?
C66 C65 1.524(6) . ?
C67 C68 1.415(6) . ?
C54 C55 1.410(6) . ?
C54 C53 1.420(6) . ?
C54 C91 1.443(6) . ?
C55 C57 1.391(6) . ?
C49 C48 1.398(6) . ?
C46 C45 1.383(6) . ?
C46 C47 1.410(6) . ?
C46 C89 1.479(6) . ?
C68 C69 1.406(6) . ?
C68 C97 1.443(6) . ?
C11 C12 1.394(6) . ?
C22 C23 1.392(6) . ?
C22 C24 1.401(6) . ?
C22 C21 1.534(6) . ?
C56 C57 1.382(6) . ?
C56 C52 1.387(6) . ?
C72 C48 1.526(6) . ?
C72 C73 1.554(6) . ?
C74 C73 1.514(6) . ?
C74 C76 1.518(7) . ?
C74 C75 1.529(7) . ?
O27 C117 1.222(9) . ?
C92 C93 1.512(6) . ?
C15 C19 1.389(6) . ?
C15 C16 1.400(6) . ?
C15 C14 1.522(6) . ?
C53 C52 1.392(6) . ?
C58 C57 1.528(6) . ?
C58 C81 1.554(6) . ?
C63 C64 1.390(6) . ?
C63 C65 1.525(6) . ?
C51 C85 1.531(6) . ?
C51 C52 1.537(6) . ?
C13 C12 1.392(6) . ?
C13 C8 1.414(6) . ?
C65 C77 1.537(6) . ?
C47 C48 1.393(6) . ?
C93 C98 1.531(6) 2_765 ?
C61 C60 1.421(6) . ?
C61 C94 1.447(6) . ?
C20 C18 1.384(6) . ?
C20 C19 1.393(6) . ?
C20 C21 1.516(6) . ?
C12 C14 1.513(6) . ?
C9 C8 1.389(6) . ?
C105 C17 1.460(6) . ?
C107 C25 1.451(6) . ?
C103 C104 1.525(6) . ?
O28 C112 1.352(9) . ?
C16 C17 1.401(6) . ?
C8 C7 1.529(6) . ?
C18 C17 1.400(6) . ?
C5 C4 1.389(6) . ?
C5 C6 1.402(7) . ?
C23 C27 1.386(7) . ?
C14 C37 1.532(6) . ?
C24 C25 1.397(7) . ?
C33 C34 1.518(7) . ?
C33 C7 1.551(6) . ?
C104 C108 1.522(6) 2_666 ?
C25 C26 1.419(6) . ?
N17 C111 1.317(7) . ?
N17 C110 1.422(10) . ?
N17 C109 1.444(8) . ?
C7 C4 1.538(6) . ?
C85 C86 1.523(6) . ?
C3 C4 1.391(7) . ?
C3 C2 1.413(7) . ?
C26 C27 1.389(7) . ?
C27 C28 1.547(7) . ?
C21 C41 1.543(7) . ?
O25 C111 1.235(7) . ?
C81 C82 1.531(7) . ?
C6 C1 1.395(7) . ?
C6 C28 1.525(7) . ?
C106 C101 1.513(7) 2_666 ?
C2 C1 1.396(7) . ?
C2 C99 1.461(7) . ?
C100 C101 1.511(7) . ?
C37 C38 1.543(6) . ?
C95 C96 1.541(7) . ?
C86 C87 1.543(7) . ?
C86 C88 1.547(8) . ?
N20 C120 1.282(8) . ?
N20 C118 1.404(8) . ?
N20 C119 1.476(10) . ?
C77 C78 1.559(7) . ?
C28 C29 1.524(8) . ?
C38 C40 1.520(7) . ?
C38 C39 1.534(8) . ?
C34 C36 1.508(8) . ?
C34 C35 1.532(8) . ?
O26 C120 1.289(8) . ?
N19 C117 1.326(8) . ?
N19 C116 1.444(8) . ?
N19 C115 1.504(10) . ?
N18 C112 1.255(8) . ?
N18 C114 1.391(10) . ?
N18 C113 1.542(11) . ?
C90 C96 1.518(7) 2_765 ?
C41 C42 1.528(9) . ?
C78 C80 1.479(10) . ?
C78 C79 1.537(9) . ?
C29 C30 1.492(8) . ?
C82 C84 1.523(9) . ?
C82 C83 1.528(9) . ?
C42 C44 1.437(10) . ?
C42 C43 1.441(12) . ?
C30 C32 1.477(11) . ?
C30 C31 1.517(11) . ?

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
C92 N16 N15 117.3(4) . . ?
C102 N7 N8 117.8(4) . . ?
C107 N3 N4 118.0(4) . . ?
C106 N6 N5 118.9(4) . . ?
C108 N4 N3 118.9(4) . . ?
C98 N12 N11 119.3(4) . . ?
C103 N8 N7 119.3(4) . . ?
C94 N13 N14 118.2(4) . . ?
C91 N15 N16 120.2(4) . . ?
C89 N9 N10 119.2(4) . . ?
C97 N11 N12 117.2(4) . . ?
C95 N14 N13 116.9(4) . . ?
C105 N5 N6 116.3(4) . . ?
C90 N10 N9 117.9(4) . . ?
C99 N1 N2 116.9(4) . . ?
C100 N2 N1 119.4(4) . . ?
C49 C50 C45 117.5(4) . . ?
C49 C50 C51 123.2(4) . . ?
C45 C50 C51 119.3(4) . . ?
C64 C59 C60 117.7(4) . . ?
C64 C59 C58 120.9(4) . . ?
C60 C59 C58 121.4(4) . . ?
C71 C70 C69 117.5(4) . . ?
C71 C70 C72 122.1(4) . . ?
C69 C70 C72 120.5(4) . . ?
O13 C62 C63 118.4(4) . . ?
O13 C62 C61 120.5(4) . . ?
C63 C62 C61 121.1(4) . . ?
C9 C10 C11 118.3(4) . . ?
C9 C10 C102 120.6(4) . . ?
C11 C10 C102 121.0(4) . . ?
C70 C71 C66 124.0(4) . . ?
C71 C66 C67 117.1(4) . . ?
C71 C66 C65 121.4(4) . . ?
C67 C66 C65 121.5(4) . . ?
O12 C67 C66 123.3(4) . . ?
O12 C67 C68 115.3(4) . . ?
C66 C67 C68 121.4(4) . . ?
C55 C54 C53 118.0(4) . . ?
C55 C54 C91 121.3(4) . . ?
C53 C54 C91 120.8(4) . . ?
O15 C55 C57 118.2(4) . . ?
O15 C55 C54 120.6(4) . . ?
C57 C55 C54 121.2(4) . . ?
C50 C49 C48 123.5(4) . . ?
C45 C46 C47 119.2(4) . . ?
C45 C46 C89 121.4(4) . . ?
C47 C46 C89 119.4(4) . . ?
C69 C68 C67 118.4(4) . . ?
C69 C68 C97 121.4(4) . . ?
C67 C68 C97 120.2(4) . . ?
O4 C11 C12 117.4(4) . . ?
O4 C11 C10 120.5(4) . . ?
C12 C11 C10 122.1(4) . . ?
C23 C22 C24 117.1(4) . . ?
C23 C22 C21 122.6(4) . . ?
C24 C22 C21 120.3(4) . . ?
C57 C56 C52 123.1(4) . . ?
C48 C72 C70 111.2(3) . . ?
C48 C72 C73 114.2(3) . . ?
C70 C72 C73 111.4(3) . . ?
C73 C74 C76 113.2(4) . . ?
C73 C74 C75 110.6(4) . . ?
C76 C74 C75 111.2(4) . . ?
O23 C92 N16 122.7(4) . . ?
O23 C92 C93 123.3(4) . . ?
N16 C92 C93 114.0(4) . . ?
C19 C15 C16 117.4(4) . . ?
C19 C15 C14 122.1(4) . . ?
C16 C15 C14 120.5(4) . . ?
O16 C53 C52 123.8(4) . . ?
O16 C53 C54 115.0(4) . . ?
C52 C53 C54 121.2(4) . . ?
C59 C58 C57 111.1(3) . . ?
C59 C58 C81 112.6(3) . . ?
C57 C58 C81 112.2(4) . . ?
O9 C45 C46 121.2(4) . . ?
O9 C45 C50 117.4(4) . . ?
C46 C45 C50 121.4(4) . . ?
C62 C63 C64 117.8(4) . . ?
C62 C63 C65 121.0(4) . . ?
C64 C63 C65 121.2(4) . . ?
C50 C51 C85 113.2(3) . . ?
C50 C51 C52 111.0(3) . . ?
C85 C51 C52 112.9(3) . . ?
C12 C13 C8 123.7(4) . . ?
C66 C65 C63 110.7(3) . . ?
C66 C65 C77 113.2(4) . . ?
C63 C65 C77 112.1(4) . . ?
O11 C69 C70 118.7(4) . . ?
O11 C69 C68 119.8(4) . . ?
C70 C69 C68 121.5(4) . . ?
O10 C47 C48 122.9(4) . . ?
O10 C47 C46 115.9(4) . . ?
C48 C47 C46 121.2(4) . . ?
C74 C73 C72 114.9(4) . . ?
C92 C93 C98 109.7(3) . 2_765 ?
C62 C61 C60 118.6(4) . . ?
C62 C61 C94 121.8(4) . . ?
C60 C61 C94 119.5(4) . . ?
C18 C20 C19 117.6(4) . . ?
C18 C20 C21 120.2(4) . . ?
C19 C20 C21 122.2(4) . . ?
C47 C48 C49 117.2(4) . . ?
C47 C48 C72 121.3(4) . . ?
C49 C48 C72 121.5(4) . . ?
C59 C64 C63 124.0(4) . . ?
C13 C12 C11 116.8(4) . . ?
C13 C12 C14 122.9(4) . . ?
C11 C12 C14 120.3(4) . . ?
O3 C9 C8 122.3(4) . . ?
O3 C9 C10 115.8(4) . . ?
C8 C9 C10 121.9(4) . . ?
N13 C94 C61 118.8(4) . . ?
N5 C105 C17 119.2(4) . . ?
N3 C107 C25 120.6(4) . . ?
O18 C103 N8 123.4(4) . . ?
O18 C103 C104 122.3(4) . . ?
N8 C103 C104 114.3(4) . . ?
C56 C57 C55 118.5(4) . . ?
C56 C57 C58 121.8(4) . . ?
C55 C57 C58 119.8(4) . . ?
O5 C16 C15 123.0(4) . . ?
O5 C16 C17 116.2(4) . . ?
C15 C16 C17 120.8(4) . . ?
N15 C91 C54 119.4(4) . . ?
N7 C102 C10 120.0(4) . . ?
O14 C60 C59 124.3(4) . . ?
O14 C60 C61 114.9(4) . . ?
C59 C60 C61 120.8(4) . . ?
C9 C8 C13 117.1(4) . . ?
C9 C8 C7 122.1(4) . . ?
C13 C8 C7 120.8(4) . . ?
O6 C18 C20 118.0(4) . . ?
O6 C18 C17 120.6(4) . . ?
C20 C18 C17 121.4(4) . . ?
C4 C5 C6 122.7(4) . . ?
C56 C52 C53 118.0(4) . . ?
C56 C52 C51 120.3(4) . . ?
C53 C52 C51 121.6(4) . . ?
C18 C17 C16 119.2(4) . . ?
C18 C17 C105 121.9(4) . . ?
C16 C17 C105 118.9(4) . . ?
C15 C19 C20 123.5(4) . . ?
C27 C23 C22 123.6(4) . . ?
C12 C14 C15 113.2(3) . . ?
C12 C14 C37 112.4(4) . . ?
C15 C14 C37 112.6(4) . . ?
O7 C24 C25 116.1(4) . . ?
O7 C24 C22 122.2(4) . . ?
C25 C24 C22 121.6(4) . . ?
N11 C97 C68 121.5(4) . . ?
C34 C33 C7 114.5(4) . . ?
C108 C104 C103 108.6(4) 2_666 . ?
O20 C108 N4 123.7(4) . . ?
O20 C108 C104 122.8(4) . 2_666 ?
N4 C108 C104 113.5(4) . 2_666 ?
C24 C25 C26 118.8(4) . . ?
C24 C25 C107 119.9(4) . . ?
C26 C25 C107 121.3(4) . . ?
O21 C98 N12 123.8(4) . . ?
O21 C98 C93 122.7(4) . 2_765 ?
N12 C98 C93 113.5(4) . 2_765 ?
C111 N17 C110 121.6(7) . . ?
C111 N17 C109 120.6(6) . . ?
C110 N17 C109 117.7(7) . . ?
C8 C7 C4 110.3(3) . . ?
C8 C7 C33 111.8(4) . . ?
C4 C7 C33 114.2(4) . . ?
C86 C85 C51 115.2(4) . . ?
O2 C3 C4 118.3(4) . . ?
O2 C3 C2 121.1(4) . . ?
C4 C3 C2 120.6(4) . . ?
O8 C26 C27 119.1(4) . . ?
O8 C26 C25 120.3(4) . . ?
C27 C26 C25 120.6(4) . . ?
C23 C27 C26 118.3(4) . . ?
C23 C27 C28 122.2(4) . . ?
C26 C27 C28 119.5(4) . . ?
C20 C21 C22 110.8(3) . . ?
C20 C21 C41 112.5(4) . . ?
C22 C21 C41 113.6(4) . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 C7 121.0(4) . . ?
C3 C4 C7 120.2(4) . . ?
C82 C81 C58 113.4(4) . . ?
C1 C6 C5 117.1(4) . . ?
C1 C6 C28 121.3(4) . . ?
C5 C6 C28 121.5(4) . . ?
O19 C106 N6 124.2(5) . . ?
O19 C106 C101 122.6(5) . 2_666 ?
N6 C106 C101 113.2(4) . 2_666 ?
C1 C2 C3 118.5(4) . . ?
C1 C2 C99 120.1(5) . . ?
C3 C2 C99 121.3(5) . . ?
O1 C1 C6 122.3(5) . . ?
O1 C1 C2 115.4(4) . . ?
C6 C1 C2 122.3(5) . . ?
O17 C100 N2 121.9(5) . . ?
O17 C100 C101 123.2(5) . . ?
N2 C100 C101 114.9(4) . . ?
C14 C37 C38 114.4(4) . . ?
O22 C95 N14 124.8(5) . . ?
O22 C95 C96 123.1(5) . . ?
N14 C95 C96 112.1(5) . . ?
N9 C89 C46 118.6(4) . . ?
C85 C86 C87 110.0(4) . . ?
C85 C86 C88 112.9(4) . . ?
C87 C86 C88 111.3(5) . . ?
C120 N20 C118 121.1(7) . . ?
C120 N20 C119 122.4(6) . . ?
C118 N20 C119 115.9(7) . . ?
C65 C77 C78 113.1(4) . . ?
C29 C28 C6 113.1(4) . . ?
C29 C28 C27 113.5(5) . . ?
C6 C28 C27 111.8(4) . . ?
N1 C99 C2 120.9(5) . . ?
C100 C101 C106 109.5(4) . 2_666 ?
C40 C38 C39 111.0(4) . . ?
C40 C38 C37 109.6(4) . . ?
C39 C38 C37 111.5(4) . . ?
C36 C34 C33 112.3(5) . . ?
C36 C34 C35 110.0(5) . . ?
C33 C34 C35 111.2(4) . . ?
C117 N19 C116 123.6(7) . . ?
C117 N19 C115 119.0(6) . . ?
C116 N19 C115 117.2(6) . . ?
C112 N18 C114 132.0(9) . . ?
C112 N18 C113 115.9(8) . . ?
C114 N18 C113 112.1(8) . . ?
O24 C90 N10 123.3(5) . . ?
O24 C90 C96 123.8(5) . 2_765 ?
N10 C90 C96 112.9(5) . 2_765 ?
O25 C111 N17 123.8(6) . . ?
C42 C41 C21 113.8(5) . . ?
C80 C78 C79 110.2(6) . . ?
C80 C78 C77 113.1(5) . . ?
C79 C78 C77 111.4(5) . . ?
C90 C96 C95 108.3(4) 2_765 . ?
C30 C29 C28 114.7(5) . . ?
C84 C82 C83 111.6(5) . . ?
C84 C82 C81 112.8(5) . . ?
C83 C82 C81 108.5(5) . . ?
N20 C120 O26 120.8(7) . . ?
O27 C117 N19 126.8(8) . . ?
N18 C112 O28 121.1(7) . . ?
C44 C42 C43 117.2(8) . . ?
C44 C42 C41 113.5(7) . . ?
C43 C42 C41 112.7(7) . . ?
C32 C30 C29 111.5(6) . . ?
C32 C30 C31 106.9(8) . . ?
C29 C30 C31 109.7(6) . . ?

_refine_diff_density_max         0.686
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.067



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HPOC-201
_database_code_depnum_ccdc_archive 'CCDC 2097230'
loop_
_audit_author_name
_audit_author_address
'Kongzhao Su'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-07-18 deposited with the CCDC.	2021-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C432 H470 N64 O88'
_chemical_formula_weight         7966.69

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.0202(10)
_cell_length_b                   65.6703(15)
_cell_length_c                   31.0870(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.056(3)
_cell_angle_gamma                90
_cell_volume                     64781(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    18130
_cell_measurement_theta_min      3.5720
_cell_measurement_theta_max      66.7180

_exptl_crystal_description       block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.817
_exptl_crystal_F_000             16856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          1.5
_exptl_crystal_size_mid          1.4
_exptl_crystal_size_min          1.3
_exptl_absorpt_coefficient_mu    0.475
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.84045
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            123881
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -74
_diffrn_reflns_limit_k_max       78
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.642
_diffrn_reflns_theta_max         69.325
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             58156
_reflns_number_gt                33238
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         58156
_refine_ls_number_parameters     2668
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.1045
_refine_ls_wR_factor_ref         0.3764
_refine_ls_wR_factor_gt          0.3288
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_restrained_S_all      1.255
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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
O29 O -0.16572(9) 0.27289(5) 0.10148(8) 0.0576(7) Uani 1 1 d . . . . .
H29Z H -0.163816 0.275248 0.129180 0.069 Uiso 1 1 d R U . . .
O33 O 0.01152(9) 0.29464(4) 0.50604(9) 0.0582(7) Uani 1 1 d . . . . .
H33Z H -0.010657 0.294359 0.483639 0.070 Uiso 1 1 d R U . . .
O14 O 0.32875(9) 0.28308(4) 0.10419(9) 0.0589(7) Uani 1 1 d . . . . .
H14Z H 0.333048 0.285206 0.132390 0.071 Uiso 1 1 d R U . . .
O17 O 0.52939(9) 0.30713(4) 0.51452(9) 0.0581(7) Uani 1 1 d . . . . .
H17Z H 0.506238 0.307000 0.493326 0.070 Uiso 1 1 d R U . . .
O35 O 0.11827(9) 0.38123(4) 0.59325(9) 0.0583(7) Uani 1 1 d . . . . .
H35Z H 0.098207 0.389966 0.585321 0.070 Uiso 1 1 d R U . . .
O32 O 0.08961(9) 0.26622(5) 0.41251(8) 0.0625(7) Uani 1 1 d . . . . .
H32Z H 0.111982 0.261033 0.407984 0.075 Uiso 1 1 d R U . . .
O18 O 0.59950(10) 0.27530(5) 0.41759(10) 0.0697(8) Uani 1 1 d . . . . .
H18Z H 0.621186 0.269625 0.412539 0.084 Uiso 1 1 d R U . . .
O13 O 0.23186(10) 0.33789(5) 0.07657(9) 0.0671(8) Uani 1 1 d . . . . .
H13Z H 0.214009 0.345797 0.058939 0.081 Uiso 1 1 d R U . . .
O34 O 0.01697(9) 0.32830(4) 0.55706(10) 0.0626(7) Uani 1 1 d . . . . .
H34Z H 0.010008 0.315654 0.554346 0.075 Uiso 1 1 d R U . . .
O19 O 0.19231(11) 0.39161(4) 0.57151(10) 0.0667(8) Uani 1 1 d . . . . .
H19Z H 0.177350 0.391785 0.590201 0.080 Uiso 1 1 d R U . . .
O41 O -0.28121(11) 0.20968(5) 0.12269(10) 0.0699(8) Uani 1 1 d . . . . .
O12 O 0.20463(10) 0.37077(4) 0.02047(9) 0.0608(7) Uani 1 1 d . . . . .
H12Z H 0.201964 0.382073 0.033400 0.073 Uiso 1 1 d R U . . .
O31 O -0.09365(10) 0.29641(5) 0.43803(9) 0.0674(8) Uani 1 1 d . . . . .
O28 O -0.26379(10) 0.32753(5) 0.06103(9) 0.0652(8) Uani 1 1 d . . . . .
H28Z H -0.281057 0.335032 0.041703 0.078 Uiso 1 1 d R U . . .
O36 O 0.04490(11) 0.42868(5) 0.56163(11) 0.0717(8) Uani 1 1 d . . . . .
O20 O 0.28394(10) 0.35916(5) 0.49774(10) 0.0668(8) Uani 1 1 d . . . . .
H20Z H 0.287043 0.370631 0.485669 0.080 Uiso 1 1 d R U . . .
O26 O -0.08111(11) 0.52385(5) 0.09601(10) 0.0721(8) Uani 1 1 d . . . . .
H26Z H -0.104722 0.528160 0.099162 0.086 Uiso 1 1 d R U . . .
O38 O 0.24946(11) 0.29909(5) 0.87788(11) 0.0754(9) Uani 1 1 d . . . . .
O25 O 0.06874(11) 0.52693(5) 0.12788(11) 0.0724(9) Uani 1 1 d . . . . .
H25Z H 0.068446 0.516832 0.110200 0.087 Uiso 1 1 d R U . . .
O1 O 0.63762(11) 0.39388(4) 0.57975(10) 0.0699(8) Uani 1 1 d . . . . .
H1Z H 0.617027 0.402307 0.571099 0.084 Uiso 1 1 d R U . . .
O30 O -0.15029(11) 0.27189(6) 0.23130(10) 0.0758(9) Uani 1 1 d . . . . .
O11 O 0.28825(12) 0.40453(5) -0.06052(11) 0.0748(9) Uani 1 1 d . . . . .
H11Z H 0.302305 0.404817 -0.080051 0.090 Uiso 1 1 d R U . . .
O24 O 0.13338(12) 0.52495(5) 0.20664(11) 0.0772(9) Uani 1 1 d . . . . .
H24Z H 0.123867 0.528994 0.179387 0.093 Uiso 1 1 d R U . . .
N24 N 0.03842(12) 0.38811(5) 0.56792(11) 0.0588(9) Uani 1 1 d . . . . .
O23 O 0.14289(12) 0.52913(5) 0.36180(11) 0.0796(10) Uani 1 1 d . . . . .
H23Z H 0.160165 0.519044 0.367230 0.095 Uiso 1 1 d R U . . .
O7 O 0.36040(12) 0.54507(6) 0.29283(11) 0.0795(9) Uani 1 1 d . . . . .
H7Z H 0.369333 0.549849 0.319537 0.095 Uiso 1 1 d R U . . .
N23 N 0.00400(12) 0.40062(5) 0.55514(11) 0.0591(9) Uani 1 1 d . . . . .
H23 H -0.021062 0.395722 0.549684 0.071 Uiso 1 1 calc R U . . .
O16 O 0.42141(11) 0.31183(6) 0.44480(10) 0.0808(10) Uani 1 1 d . . . . .
O2 O 0.53678(11) 0.34070(5) 0.56540(12) 0.0828(10) Uani 1 1 d . . . . .
H2Z H 0.530024 0.328048 0.565404 0.099 Uiso 1 1 d R U . . .
N11 N 0.45789(11) 0.30078(6) 0.39780(10) 0.0629(9) Uani 1 1 d . . . . .
H11 H 0.458236 0.297535 0.371099 0.076 Uiso 1 1 calc R U . . .
O6 O 0.42869(13) 0.54277(6) 0.36474(11) 0.0817(10) Uani 1 1 d . . . . .
H6Z H 0.428557 0.531703 0.379502 0.098 Uiso 1 1 d R U . . .
O10 O 0.17224(12) 0.41576(6) 0.08255(13) 0.0819(10) Uani 1 1 d . . . . .
N12 N 0.49315(12) 0.29901(6) 0.43341(11) 0.0616(9) Uani 1 1 d . . . . .
O15 O 0.36181(12) 0.28406(6) 0.23924(11) 0.0839(10) Uani 1 1 d . . . . .
N19 N -0.18995(12) 0.29424(6) 0.15916(11) 0.0619(9) Uani 1 1 d . . . . .
N22 N -0.02144(11) 0.28634(6) 0.42549(10) 0.0592(9) Uani 1 1 d . . . . .
N21 N -0.05664(11) 0.28751(6) 0.39030(10) 0.0607(9) Uani 1 1 d . . . . .
H21 H -0.056215 0.284555 0.363478 0.073 Uiso 1 1 calc R U . . .
O8 O 0.35749(12) 0.54370(7) 0.13975(11) 0.0898(11) Uani 1 1 d . . . . .
H8Z H 0.339716 0.533834 0.135476 0.108 Uiso 1 1 d R U . . .
N8 N 0.22182(12) 0.40863(5) 0.02889(12) 0.0625(9) Uani 1 1 d . . . . .
N9 N 0.31262(12) 0.30415(6) 0.16712(11) 0.0630(9) Uani 1 1 d . . . . .
N20 N -0.18808(12) 0.30017(7) 0.20242(10) 0.0657(10) Uani 1 1 d . . . . .
H20 H -0.199646 0.311285 0.207645 0.079 Uiso 1 1 calc R U . . .
N29 N -0.24574(13) 0.23328(6) 0.17355(12) 0.0675(10) Uani 1 1 d . . . . .
O42 O -0.06849(13) 0.37806(5) 0.51840(16) 0.0980(13) Uani 1 1 d . . . . .
N10 N 0.31864(12) 0.31059(6) 0.21089(11) 0.0654(10) Uani 1 1 d . . . . .
H10 H 0.306845 0.321565 0.216550 0.078 Uiso 1 1 calc R U . . .
O3 O 0.55585(15) 0.43959(6) 0.53064(14) 0.0968(12) Uani 1 1 d . . . . .
N18 N 0.02357(14) 0.48536(6) 0.04637(13) 0.0725(11) Uani 1 1 d . . . . .
H18 H 0.000842 0.478556 0.035150 0.087 Uiso 1 1 calc R U . . .
N27 N 0.11997(16) 0.30883(7) 0.73407(14) 0.0768(11) Uani 1 1 d . . . . .
N7 N 0.22056(13) 0.42731(5) 0.04881(13) 0.0653(9) Uani 1 1 d . . . . .
H7 H 0.234947 0.437392 0.043212 0.078 Uiso 1 1 calc R U . . .
C167 C 0.08427(12) 0.28815(5) 0.53688(12) 0.0485(9) Uani 1 1 d . . . . .
C67 C 0.29380(12) 0.29169(6) 0.02884(12) 0.0502(9) Uani 1 1 d . . . . .
C168 C 0.08054(13) 0.29649(6) 0.58192(12) 0.0499(9) Uani 1 1 d . . . . .
C166 C 0.12154(12) 0.28118(6) 0.53069(12) 0.0489(9) Uani 1 1 d . . . . .
H166 H 0.145607 0.281881 0.554774 0.059 Uiso 1 1 calc R U . . .
C177 C 0.14154(13) 0.34711(6) 0.60518(12) 0.0503(9) Uani 1 1 d . . . . .
C103 C 0.22933(13) 0.33889(6) 0.57453(12) 0.0512(9) Uani 1 1 d . . . . .
H103 H 0.225861 0.326435 0.587286 0.061 Uiso 1 1 calc R U . . .
O39 O 0.18308(15) 0.29248(7) 0.74607(13) 0.0995(12) Uani 1 1 d . . . . .
C163 C 0.04899(12) 0.28789(6) 0.50041(12) 0.0511(9) Uani 1 1 d . . . . .
N26 N 0.20991(15) 0.27094(6) 0.85069(13) 0.0785(12) Uani 1 1 d . . . . .
C165 C 0.12543(12) 0.27318(6) 0.49078(11) 0.0470(8) Uani 1 1 d . . . . .
N17 N 0.02432(15) 0.50193(6) 0.07336(13) 0.0715(11) Uani 1 1 d . . . . .
C178 C 0.13164(12) 0.32654(6) 0.60125(11) 0.0490(9) Uani 1 1 d . . . . .
H178 H 0.153457 0.317132 0.609577 0.059 Uiso 1 1 calc R U . . .
C176 C 0.10868(13) 0.36107(6) 0.59187(12) 0.0508(9) Uani 1 1 d . . . . .
C82 C 0.56523(13) 0.29945(6) 0.50681(12) 0.0525(9) Uani 1 1 d . . . . .
C187 C 0.18721(13) 0.35481(6) 0.62265(12) 0.0517(9) Uani 1 1 d . . . . .
C147 C -0.22169(12) 0.29257(6) -0.00796(12) 0.0504(9) Uani 1 1 d . . . . .
H147 H -0.223636 0.290058 -0.037903 0.060 Uiso 1 1 calc R U . . .
C146 C -0.19423(13) 0.28041(6) 0.02447(12) 0.0516(9) Uani 1 1 d . . . . .
C174 C 0.05801(13) 0.33362(6) 0.57313(12) 0.0532(9) Uani 1 1 d . . . . .
C66 C 0.26457(12) 0.30386(6) -0.00094(13) 0.0513(9) Uani 1 1 d . . . . .
H66 H 0.259557 0.301575 -0.031491 0.062 Uiso 1 1 calc R U . . .
C7 C 0.65211(13) 0.33963(6) 0.59841(12) 0.0531(10) Uani 1 1 d . . . . .
H7A H 0.674137 0.330313 0.606214 0.064 Uiso 1 1 calc R U . . .
N13 N 0.26566(14) 0.39666(6) 0.48837(15) 0.0738(11) Uani 1 1 d . . . . .
C192 C 0.20916(13) 0.35586(6) 0.58595(12) 0.0520(9) Uani 1 1 d . . . . .
C173 C 0.09039(12) 0.31932(6) 0.58534(11) 0.0489(9) Uani 1 1 d . . . . .
C86 C 0.60221(13) 0.29995(6) 0.54262(12) 0.0518(9) Uani 1 1 d . . . . .
C181 C -0.02961(15) 0.43266(6) 0.53225(13) 0.0563(10) Uani 1 1 d . . . . .
C102 C 0.25428(13) 0.33950(6) 0.54526(12) 0.0527(9) Uani 1 1 d . . . . .
C81 C 0.56487(13) 0.29138(6) 0.46510(14) 0.0571(10) Uani 1 1 d . . . . .
N2 N 0.52061(16) 0.41175(6) 0.54306(14) 0.0848(13) Uani 1 1 d . . . . .
H2 H 0.496848 0.406469 0.543301 0.102 Uiso 1 1 calc R U . . .
C56 C 0.23064(13) 0.35180(6) -0.03087(13) 0.0539(10) Uani 1 1 d . . . . .
C169 C 0.10678(13) 0.28446(6) 0.62225(12) 0.0530(9) Uani 1 1 d . . . . .
H16A H 0.136224 0.285610 0.622860 0.064 Uiso 1 1 calc R U . . .
H16B H 0.103562 0.290835 0.649253 0.064 Uiso 1 1 calc R U . . .
N1 N 0.55673(15) 0.40027(6) 0.55583(13) 0.0802(13) Uani 1 1 d . . . . .
C175 C 0.06662(14) 0.35462(6) 0.57728(12) 0.0543(10) Uani 1 1 d . . . . .
C84 C 0.63960(12) 0.28383(6) 0.49317(13) 0.0516(9) Uani 1 1 d . . . . .
C83 C 0.60234(13) 0.28351(6) 0.45894(13) 0.0559(10) Uani 1 1 d . . . . .
O21 O 0.32349(15) 0.40307(6) 0.44668(18) 0.1093(15) Uani 1 1 d . . . . .
C164 C 0.08952(13) 0.27362(6) 0.45396(11) 0.0519(9) Uani 1 1 d . . . . .
C85 C 0.63856(13) 0.29264(6) 0.53392(13) 0.0553(10) Uani 1 1 d . . . . .
H85 H 0.663745 0.293647 0.556475 0.066 Uiso 1 1 calc R U . . .
O27 O 0.09314(13) 0.49066(6) 0.05243(17) 0.1070(15) Uani 1 1 d . . . . .
C104 C 0.21188(13) 0.37404(6) 0.56391(13) 0.0567(10) Uani 1 1 d . . . . .
C158 C -0.13235(13) 0.28992(7) 0.31775(13) 0.0570(10) Uani 1 1 d . . . . .
H158 H -0.111955 0.281054 0.313205 0.068 Uiso 1 1 calc R U . . .
C145 C -0.16691(13) 0.26382(6) 0.01309(12) 0.0516(9) Uani 1 1 d . . . . .
C151 C -0.19176(12) 0.28477(6) 0.06921(12) 0.0527(9) Uani 1 1 d . . . . .
N5 N 0.31402(15) 0.51950(7) 0.17284(15) 0.0808(12) Uani 1 1 d . . . . .
C68 C 0.30074(12) 0.29512(6) 0.07401(12) 0.0518(9) Uani 1 1 d . . . . .
C148 C -0.24605(13) 0.30807(6) 0.00198(13) 0.0530(9) Uani 1 1 d . . . . .
C88 C 0.70607(13) 0.26355(6) 0.52888(13) 0.0531(9) Uani 1 1 d . . . . .
H88A H 0.731305 0.257992 0.523173 0.064 Uiso 1 1 calc R U . . .
H88B H 0.714856 0.273183 0.553346 0.064 Uiso 1 1 calc R U . . .
C180 C 0.01012(16) 0.42080(6) 0.55126(13) 0.0603(11) Uani 1 1 d . . . . .
C87 C 0.68056(13) 0.27512(6) 0.48649(13) 0.0520(9) Uani 1 1 d . . . . .
C59 C 0.25395(13) 0.35155(6) -0.06239(13) 0.0544(10) Uani 1 1 d . . . . .
H59 H 0.257239 0.339196 -0.075647 0.065 Uiso 1 1 calc R U . . .
O5 O 0.57665(15) 0.53710(8) 0.39500(13) 0.1109(15) Uani 1 1 d . . . . .
H5Z H 0.600852 0.541367 0.393538 0.133 Uiso 1 1 d R U . . .
C144 C -0.18943(13) 0.25178(6) -0.02950(12) 0.0545(10) Uani 1 1 d . . . . .
H14A H -0.214491 0.245535 -0.024799 0.065 Uiso 1 1 calc R U . . .
H14B H -0.198557 0.261326 -0.054093 0.065 Uiso 1 1 calc R U . . .
C162 C 0.05112(13) 0.28093(6) 0.45810(12) 0.0524(9) Uani 1 1 d . . . . .
C6 C 0.66173(14) 0.35995(6) 0.59795(12) 0.0567(10) Uani 1 1 d . . . . .
C150 C -0.21505(12) 0.30063(7) 0.08110(12) 0.0537(9) Uani 1 1 d . . . . .
C154 C -0.16623(13) 0.29576(7) 0.28179(13) 0.0610(11) Uani 1 1 d . . . . .
C70 C 0.28051(13) 0.31086(6) 0.08995(13) 0.0547(10) Uani 1 1 d . . . . .
C69 C 0.25084(13) 0.32286(6) 0.05874(13) 0.0550(10) Uani 1 1 d . . . . .
C126 C 0.08154(15) 0.55860(6) 0.26799(13) 0.0602(11) Uani 1 1 d . . . . .
H126 H 0.061909 0.569108 0.262914 0.072 Uiso 1 1 calc R U . . .
C134 C -0.00383(15) 0.55886(6) 0.16548(13) 0.0612(11) Uani 1 1 d . . . . .
H134 H -0.002760 0.570029 0.184156 0.073 Uiso 1 1 calc R U . . .
C65 C 0.24241(13) 0.31943(6) 0.01341(13) 0.0530(9) Uani 1 1 d . . . . .
N14 N 0.26829(14) 0.41455(6) 0.46660(15) 0.0773(11) Uani 1 1 d . . . . .
H14 H 0.251570 0.424534 0.467135 0.093 Uiso 1 1 calc R U . . .
C133 C 0.03392(14) 0.55126(6) 0.16090(13) 0.0569(10) Uani 1 1 d . . . . .
C149 C -0.24179(13) 0.31229(7) 0.04729(13) 0.0550(10) Uani 1 1 d . . . . .
C58 C 0.27223(14) 0.36867(6) -0.07477(13) 0.0544(10) Uani 1 1 d . . . . .
C78 C 0.38476(13) 0.31078(7) 0.36773(13) 0.0557(10) Uani 1 1 d . . . . .
C60 C 0.20990(13) 0.33264(6) -0.01949(13) 0.0549(10) Uani 1 1 d . . . . .
C179 C 0.03170(14) 0.36880(6) 0.56433(13) 0.0574(10) Uani 1 1 d . . . . .
H179 H 0.004337 0.363921 0.553387 0.069 Uiso 1 1 calc R U . . .
C159 C -0.12933(13) 0.29746(7) 0.36046(12) 0.0558(10) Uani 1 1 d . . . . .
C93 C 0.63127(14) 0.29799(6) 0.62694(14) 0.0583(10) Uani 1 1 d . . . . .
H93A H 0.623151 0.283754 0.625059 0.070 Uiso 1 1 calc R U . . .
H93B H 0.659713 0.298700 0.623956 0.070 Uiso 1 1 calc R U . . .
C101 C 0.27661(13) 0.32055(6) 0.53434(13) 0.0544(9) Uani 1 1 d . . . . .
N6 N 0.28380(15) 0.50485(7) 0.16889(15) 0.0807(12) Uani 1 1 d . . . . .
H6 H 0.273356 0.502281 0.190766 0.097 Uiso 1 1 calc R U . . .
C160 C -0.09230(14) 0.29356(7) 0.39979(13) 0.0567(10) Uani 1 1 d . . . . .
C8 C 0.61035(14) 0.33218(6) 0.58760(12) 0.0553(10) Uani 1 1 d . . . . .
C188 C 0.21231(14) 0.34222(6) 0.66326(13) 0.0563(10) Uani 1 1 d . . . . .
H18A H 0.198760 0.343637 0.687083 0.068 Uiso 1 1 calc R U . . .
H18B H 0.210709 0.327971 0.654707 0.068 Uiso 1 1 calc R U . . .
C35 C 0.41871(14) 0.57469(7) 0.23067(14) 0.0614(11) Uani 1 1 d . . . . .
H35 H 0.439293 0.584750 0.235293 0.074 Uiso 1 1 calc R U . . .
C5 C 0.70708(15) 0.36774(6) 0.61280(13) 0.0581(10) Uani 1 1 d . . . . .
C142 C -0.16337(14) 0.23533(6) -0.04322(13) 0.0587(10) Uani 1 1 d . . . . .
C186 C -0.02591(14) 0.45032(6) 0.50919(14) 0.0590(10) Uani 1 1 d . . . . .
H186 H 0.000354 0.454516 0.507009 0.071 Uiso 1 1 calc R U . . .
C55 C 0.22706(14) 0.37025(6) -0.01058(13) 0.0555(10) Uani 1 1 d . . . . .
C80 C 0.52693(14) 0.29205(7) 0.42709(14) 0.0615(11) Uani 1 1 d . . . . .
H80 H 0.527585 0.287478 0.398975 0.074 Uiso 1 1 calc R U . . .
C33 C 0.40550(15) 0.56808(7) 0.26747(14) 0.0623(11) Uani 1 1 d . . . . .
C137 C 0.03178(15) 0.53433(6) 0.13246(13) 0.0591(11) Uani 1 1 d . . . . .
C100 C 0.29675(14) 0.30784(7) 0.57614(12) 0.0565(10) Uani 1 1 d . . . . .
H10A H 0.306499 0.295056 0.566935 0.068 Uiso 1 1 calc R U . . .
H10B H 0.275432 0.304708 0.591238 0.068 Uiso 1 1 calc R U . . .
C92 C 0.60191(13) 0.30926(6) 0.58731(13) 0.0557(10) Uani 1 1 d . . . . .
C105 C 0.25874(13) 0.35798(6) 0.52601(13) 0.0564(10) Uani 1 1 d . . . . .
C135 C -0.04343(15) 0.55080(6) 0.14378(13) 0.0602(11) Uani 1 1 d . . . . .
C138 C -0.00720(15) 0.52540(6) 0.11089(14) 0.0599(11) Uani 1 1 d . . . . .
C161 C 0.01418(14) 0.28093(7) 0.41953(13) 0.0565(10) Uani 1 1 d . . . . .
H161 H 0.016182 0.277128 0.391371 0.068 Uiso 1 1 calc R U . . .
C2 C 0.77938(15) 0.36320(7) 0.67051(14) 0.0627(11) Uani 1 1 d . . . . .
C79 C 0.42245(14) 0.30787(7) 0.40666(13) 0.0593(10) Uani 1 1 d . . . . .
N16 N 0.18486(15) 0.50371(7) 0.33028(16) 0.0825(12) Uani 1 1 d . . . . .
C170 C 0.09614(15) 0.26194(6) 0.62365(13) 0.0596(10) Uani 1 1 d . . . . .
N3 N 0.47404(18) 0.49655(8) 0.43717(16) 0.0927(15) Uani 1 1 d . . . . .
H3 H 0.498092 0.491329 0.450602 0.111 Uiso 1 1 calc R U . . .
C61 C 0.18504(14) 0.32123(6) -0.06161(13) 0.0572(10) Uani 1 1 d . . . . .
H61A H 0.173251 0.308952 -0.052595 0.069 Uiso 1 1 calc R U . . .
H61B H 0.204326 0.317149 -0.078567 0.069 Uiso 1 1 calc R U . . .
C189 C 0.25859(14) 0.34800(7) 0.68165(14) 0.0607(11) Uani 1 1 d . . . . .
N25 N 0.40770(14) 0.36249(8) 0.50499(16) 0.0844(12) Uani 1 1 d . . . . .
C152 C -0.21174(13) 0.30563(7) 0.12739(12) 0.0589(10) Uani 1 1 d . . . . .
H152 H -0.225374 0.317078 0.134142 0.071 Uiso 1 1 calc R U . . .
C89 C 0.68149(14) 0.24602(7) 0.54358(15) 0.0624(11) Uani 1 1 d . . . . .
C10 C 0.62840(16) 0.37353(6) 0.58336(14) 0.0647(12) Uani 1 1 d . . . . .
C9 C 0.57846(16) 0.34619(7) 0.57579(14) 0.0669(12) Uani 1 1 d . . . . .
C11 C 0.58617(15) 0.36712(7) 0.57301(14) 0.0641(12) Uani 1 1 d . . . . .
C57 C 0.26964(16) 0.38684(6) -0.05230(14) 0.0627(11) Uani 1 1 d . . . . .
C127 C 0.09274(15) 0.55091(6) 0.23149(13) 0.0584(10) Uani 1 1 d . . . . .
C4 C 0.73385(14) 0.35576(6) 0.65290(13) 0.0577(10) Uani 1 1 d . . . . .
H4A H 0.720484 0.356496 0.676991 0.069 Uiso 1 1 calc R U . . .
H4B H 0.734216 0.341565 0.644365 0.069 Uiso 1 1 calc R U . . .
C153 C -0.16705(14) 0.28761(8) 0.23665(14) 0.0631(11) Uani 1 1 d . . . . .
C74 C 0.38227(13) 0.30423(7) 0.32447(13) 0.0567(10) Uani 1 1 d . . . . .
H74 H 0.404919 0.297481 0.318596 0.068 Uiso 1 1 calc R U . . .
C77 C 0.35081(14) 0.32043(7) 0.37645(15) 0.0638(11) Uani 1 1 d . . . . .
H77 H 0.352416 0.324505 0.405528 0.077 Uiso 1 1 calc R U . . .
C128 C 0.07608(15) 0.55996(7) 0.18484(14) 0.0623(11) Uani 1 1 d . . . . .
C136 C -0.04428(15) 0.53371(7) 0.11749(13) 0.0624(11) Uani 1 1 d . . . . .
C205 C -0.27347(16) 0.21805(7) 0.15925(15) 0.0667(11) Uani 1 1 d . . . . .
H205 H -0.288116 0.213464 0.178984 0.080 Uiso 1 1 calc R U . . .
O4 O 0.40420(15) 0.49585(7) 0.42236(18) 0.1214(17) Uani 1 1 d . . . . .
C106 C 0.23672(14) 0.37554(7) 0.53413(14) 0.0591(10) Uani 1 1 d . . . . .
C120 C 0.09758(14) 0.55171(6) 0.31195(14) 0.0601(10) Uani 1 1 d . . . . .
O40 O -0.00947(17) 0.30381(8) 0.67356(19) 0.1224(16) Uani 1 1 d . . . . .
C71 C 0.28879(14) 0.31583(7) 0.13706(13) 0.0589(10) Uani 1 1 d . . . . .
H71 H 0.276939 0.327446 0.145676 0.071 Uiso 1 1 calc R U . . .
C99 C 0.33440(15) 0.31859(8) 0.60980(14) 0.0676(12) Uani 1 1 d . . . . .
C54 C 0.24693(14) 0.38802(6) -0.02043(13) 0.0579(10) Uani 1 1 d . . . . .
C121 C 0.08395(15) 0.56056(7) 0.35120(13) 0.0607(11) Uani 1 1 d . . . . .
N15 N 0.21348(15) 0.48808(7) 0.33651(17) 0.0841(13) Uani 1 1 d . . . . .
H15 H 0.218758 0.482188 0.313951 0.101 Uiso 1 1 calc R U . . .
C129 C 0.07558(16) 0.58369(6) 0.18632(13) 0.0627(11) Uani 1 1 d . . . . .
H12A H 0.065161 0.588724 0.155913 0.075 Uiso 1 1 calc R U . . .
H12B H 0.055748 0.587919 0.202501 0.075 Uiso 1 1 calc R U . . .
C182 C -0.06842(15) 0.42665(7) 0.53635(14) 0.0597(10) Uani 1 1 d . . . . .
H182 H -0.070628 0.414939 0.552378 0.072 Uiso 1 1 calc R U . . .
C62 C 0.14910(15) 0.33379(7) -0.09223(15) 0.0656(12) Uani 1 1 d . . . . .
O37 O 0.44956(15) 0.38604(7) 0.54770(16) 0.1081(14) Uani 1 1 d . . . . .
C73 C 0.34589(14) 0.30779(7) 0.29013(14) 0.0600(10) Uani 1 1 d . . . . .
C117 C 0.13748(16) 0.52665(7) 0.28372(16) 0.0680(12) Uani 1 1 d . . . . .
C94 C 0.63186(16) 0.30587(7) 0.67333(14) 0.0653(11) Uani 1 1 d . . . . .
N4 N 0.47154(19) 0.51404(8) 0.41105(15) 0.0894(14) Uani 1 1 d . . . . .
C25 C 0.50293(17) 0.57600(8) 0.33388(14) 0.0719(13) Uani 1 1 d . . . . .
H25 H 0.502815 0.587979 0.317877 0.086 Uiso 1 1 calc R U . . .
O43 O -0.05513(16) 0.46504(9) 0.02697(18) 0.1191(16) Uani 1 1 d . . . . .
C38 C 0.40279(15) 0.56705(8) 0.18781(14) 0.0681(12) Uani 1 1 d . . . . .
C27 C 0.46462(17) 0.56824(8) 0.33702(14) 0.0678(12) Uani 1 1 d . . . . .
C72 C 0.34361(15) 0.29926(8) 0.24500(14) 0.0655(12) Uani 1 1 d . . . . .
C75 C 0.31252(15) 0.31792(8) 0.29953(15) 0.0681(12) Uani 1 1 d . . . . .
H75 H 0.288412 0.320580 0.276394 0.082 Uiso 1 1 calc R U . . .
C122 C 0.08025(16) 0.58426(7) 0.34823(15) 0.0646(11) Uani 1 1 d . . . . .
H12C H 0.059542 0.587855 0.320489 0.078 Uiso 1 1 calc R U . . .
H12D H 0.069888 0.589108 0.372692 0.078 Uiso 1 1 calc R U . . .
C28 C 0.42254(15) 0.57776(7) 0.31394(14) 0.0641(11) Uani 1 1 d . . . . .
C119 C 0.12632(15) 0.53583(7) 0.31866(15) 0.0659(11) Uani 1 1 d . . . . .
C183 C -0.10440(16) 0.43808(7) 0.51651(16) 0.0669(11) Uani 1 1 d . . . . .
H183 H -0.130609 0.433951 0.518949 0.080 Uiso 1 1 calc R U . . .
C139 C -0.00990(18) 0.50804(7) 0.08127(15) 0.0675(12) Uani 1 1 d . . . . .
H139 H -0.035469 0.501578 0.068491 0.081 Uiso 1 1 calc R U . . .
C52 C 0.19647(15) 0.42957(7) 0.07716(17) 0.0677(12) Uani 1 1 d . . . . .
C1 C 0.80453(16) 0.34890(7) 0.70669(15) 0.0693(12) Uani 1 1 d . . . . .
H1A H 0.793472 0.349409 0.732168 0.104 Uiso 1 1 calc R U . . .
H1B H 0.833553 0.353020 0.715465 0.104 Uiso 1 1 calc R U . . .
H1C H 0.802415 0.335243 0.695245 0.104 Uiso 1 1 calc R U . . .
C130 C 0.11759(17) 0.59373(7) 0.20774(15) 0.0702(13) Uani 1 1 d . . . . .
C53 C 0.24380(15) 0.40731(7) 0.00081(15) 0.0619(11) Uani 1 1 d . . . . .
H53 H 0.257652 0.418715 -0.005843 0.074 Uiso 1 1 calc R U . . .
C76 C 0.31419(14) 0.32415(7) 0.34242(15) 0.0644(11) Uani 1 1 d . . . . .
H76 H 0.291346 0.330682 0.348396 0.077 Uiso 1 1 calc R U . . .
C36 C 0.35920(16) 0.54400(8) 0.21735(15) 0.0676(12) Uani 1 1 d . . . . .
N30 N -0.10492(16) 0.36394(7) 0.4525(2) 0.0984(16) Uani 1 1 d . . . . .
C118 C 0.12057(16) 0.53445(7) 0.23941(16) 0.0671(12) Uani 1 1 d . . . . .
C24 C 0.46551(17) 0.55031(8) 0.36113(15) 0.0704(13) Uani 1 1 d . . . . .
C34 C 0.37560(15) 0.55258(7) 0.25982(15) 0.0632(11) Uani 1 1 d . . . . .
C157 C -0.16013(14) 0.31003(8) 0.36788(14) 0.0645(11) Uani 1 1 d . . . . .
H157 H -0.158687 0.314338 0.396761 0.077 Uiso 1 1 calc R U . . .
C107 C 0.23957(16) 0.39485(7) 0.51221(16) 0.0675(12) Uani 1 1 d . . . . .
H107 H 0.222709 0.405775 0.515380 0.081 Uiso 1 1 calc R U . . .
C185 C -0.06200(15) 0.46183(7) 0.48916(15) 0.0655(12) Uani 1 1 d . . . . .
O9 O 0.28872(19) 0.49576(9) 0.10122(18) 0.136(2) Uani 1 1 d . . . . .
C12 C 0.55083(19) 0.38098(8) 0.55967(15) 0.0807(16) Uani 1 1 d . . . . .
H12 H 0.523519 0.375943 0.553791 0.097 Uiso 1 1 calc R U . . .
C29 C 0.42393(17) 0.60117(7) 0.31112(16) 0.0750(14) Uani 1 1 d . . . . .
H29 H 0.448575 0.608506 0.323093 0.090 Uiso 1 1 calc R U . . .
C3 C 0.78126(17) 0.38507(7) 0.68837(16) 0.0722(13) Uani 1 1 d . . . . .
H3A H 0.769227 0.385491 0.713154 0.108 Uiso 1 1 calc R U . . .
H3B H 0.765641 0.393908 0.665053 0.108 Uiso 1 1 calc R U . . .
H3C H 0.810074 0.389476 0.698065 0.108 Uiso 1 1 calc R U . . .
C51 C 0.19840(16) 0.44955(7) 0.10011(16) 0.0669(12) Uani 1 1 d . . . . .
C26 C 0.54204(17) 0.56648(9) 0.35395(15) 0.0762(14) Uani 1 1 d . . . . .
C172 C 0.12460(18) 0.25235(8) 0.66586(16) 0.0761(14) Uani 1 1 d . . . . .
H17A H 0.152265 0.258196 0.672047 0.114 Uiso 1 1 calc R U . . .
H17B H 0.126307 0.237931 0.661547 0.114 Uiso 1 1 calc R U . . .
H17C H 0.113182 0.254870 0.690602 0.114 Uiso 1 1 calc R U . . .
C123 C 0.12152(17) 0.59527(8) 0.35005(15) 0.0734(13) Uani 1 1 d . . . . .
C143 C -0.15297(18) 0.21791(7) -0.00885(16) 0.0720(12) Uani 1 1 d . . . . .
H9 H -0.178536 0.212888 -0.003704 0.108 Uiso 1 1 calc R U . . .
H13 H -0.134643 0.222863 0.018766 0.108 Uiso 1 1 calc R U . . .
H14C H -0.139233 0.207095 -0.020154 0.108 Uiso 1 1 calc R U . . .
C199 C 0.1582(2) 0.30611(9) 0.72982(18) 0.0799(15) Uani 1 1 d . . . . .
H199 H 0.167319 0.315642 0.712463 0.096 Uiso 1 1 calc R U . . .
C184 C -0.10076(16) 0.45543(7) 0.49344(16) 0.0671(12) Uani 1 1 d . . . . .
H184 H -0.124725 0.463067 0.480376 0.080 Uiso 1 1 calc R U . . .
C63 C 0.12912(17) 0.32208(8) -0.13440(17) 0.0798(15) Uani 1 1 d . . . . .
H63A H 0.149959 0.319189 -0.149813 0.120 Uiso 1 1 calc R U . . .
H63B H 0.106865 0.330038 -0.153378 0.120 Uiso 1 1 calc R U . . .
H63C H 0.117784 0.309530 -0.126891 0.120 Uiso 1 1 calc R U . . .
C44 C 0.32838(17) 0.52815(7) 0.21118(18) 0.0719(12) Uani 1 1 d . . . . .
H44 H 0.318618 0.524048 0.235156 0.086 Uiso 1 1 calc R U . . .
N28 N -0.04575(16) 0.28665(9) 0.6108(2) 0.1026(16) Uani 1 1 d . . . . .
C190 C 0.27940(16) 0.33399(8) 0.72089(15) 0.0733(13) Uani 1 1 d . . . . .
H19A H 0.269259 0.337330 0.746135 0.110 Uiso 1 1 calc R U . . .
H19B H 0.309411 0.335785 0.728732 0.110 Uiso 1 1 calc R U . . .
H19C H 0.272586 0.320086 0.712405 0.110 Uiso 1 1 calc R U . . .
C50 C 0.23169(16) 0.46271(7) 0.10350(17) 0.0689(12) Uani 1 1 d . . . . .
H50 H 0.252570 0.459514 0.089758 0.083 Uiso 1 1 calc R U . . .
C30 C 0.38239(17) 0.61161(8) 0.28745(17) 0.0764(14) Uani 1 1 d . . . . .
C155 C -0.19581(16) 0.30904(9) 0.28970(15) 0.0785(15) Uani 1 1 d . . . . .
H155 H -0.218049 0.313255 0.265842 0.094 Uiso 1 1 calc R U . . .
C196 C 0.23692(19) 0.28600(8) 0.84949(17) 0.0788(14) Uani 1 1 d . . . . .
H196 H 0.247155 0.286520 0.824482 0.095 Uiso 1 1 calc R U . . .
C141 C -0.18582(18) 0.22724(7) -0.08919(15) 0.0730(13) Uani 1 1 d . . . . .
H14D H -0.211759 0.220889 -0.088300 0.109 Uiso 1 1 calc R U . . .
H14E H -0.168220 0.217425 -0.098189 0.109 Uiso 1 1 calc R U . . .
H14F H -0.191724 0.238280 -0.110257 0.109 Uiso 1 1 calc R U . . .
C37 C 0.37300(17) 0.55142(8) 0.18162(15) 0.0721(13) Uani 1 1 d . . . . .
C140 C 0.06143(18) 0.48015(8) 0.03813(18) 0.0773(14) Uani 1 1 d . . . . .
C14 C 0.4810(2) 0.44180(8) 0.51416(18) 0.0832(16) Uani 1 1 d . . . . .
C39 C 0.41603(19) 0.57576(10) 0.14876(15) 0.0859(17) Uani 1 1 d . . . . .
C90 C 0.67092(19) 0.22926(8) 0.50847(19) 0.0822(15) Uani 1 1 d . . . . .
H90A H 0.696523 0.223522 0.504845 0.123 Uiso 1 1 calc R U . . .
H90B H 0.654672 0.234846 0.480477 0.123 Uiso 1 1 calc R U . . .
H90C H 0.654909 0.218819 0.517920 0.123 Uiso 1 1 calc R U . . .
C91 C 0.7072(2) 0.23739(8) 0.58799(19) 0.0855(15) Uani 1 1 d . . . . .
H91A H 0.692369 0.226132 0.596256 0.128 Uiso 1 1 calc R U . . .
H91B H 0.711460 0.247760 0.610577 0.128 Uiso 1 1 calc R U . . .
H91C H 0.733975 0.232828 0.585257 0.128 Uiso 1 1 calc R U . . .
C114 C 0.26496(18) 0.46591(8) 0.38245(18) 0.0789(14) Uani 1 1 d . . . . .
C191 C 0.26465(16) 0.37002(7) 0.69457(16) 0.0718(12) Uani 1 1 d . . . . .
H19D H 0.251878 0.372793 0.718194 0.108 Uiso 1 1 calc R U . . .
H19E H 0.251707 0.378359 0.669106 0.108 Uiso 1 1 calc R U . . .
H19F H 0.294225 0.373018 0.704665 0.108 Uiso 1 1 calc R U . . .
C13 C 0.5222(2) 0.43124(8) 0.53017(19) 0.0857(17) Uani 1 1 d . . . . .
C197 C 0.19087(19) 0.26928(8) 0.88660(19) 0.0823(15) Uani 1 1 d . . . . .
H19G H 0.202341 0.279507 0.908673 0.123 Uiso 1 1 calc R U . . .
H19H H 0.196510 0.256034 0.899975 0.123 Uiso 1 1 calc R U . . .
H19I H 0.160983 0.271184 0.875270 0.123 Uiso 1 1 calc R U . . .
C116 C 0.16759(17) 0.50984(8) 0.29058(19) 0.0782(14) Uani 1 1 d . . . . .
H116 H 0.174053 0.503723 0.266322 0.094 Uiso 1 1 calc R U . . .
C131 C 0.1123(2) 0.61699(7) 0.20504(16) 0.0788(14) Uani 1 1 d . . . . .
H13A H 0.104421 0.621161 0.174249 0.118 Uiso 1 1 calc R U . . .
H13B H 0.138371 0.623372 0.220558 0.118 Uiso 1 1 calc R U . . .
H13C H 0.090673 0.620954 0.218644 0.118 Uiso 1 1 calc R U . . .
C96 C 0.65855(19) 0.29192(9) 0.70910(17) 0.0844(16) Uani 1 1 d . . . . .
H96A H 0.657248 0.296416 0.738065 0.127 Uiso 1 1 calc R U . . .
H96B H 0.687244 0.292277 0.707774 0.127 Uiso 1 1 calc R U . . .
H96C H 0.648013 0.278244 0.704038 0.127 Uiso 1 1 calc R U . . .
C46 C 0.23407(19) 0.48081(8) 0.12753(18) 0.0775(14) Uani 1 1 d . . . . .
C207 C -0.22141(17) 0.24130(8) 0.14552(17) 0.0755(13) Uani 1 1 d . . . . .
H20A H -0.192270 0.241986 0.162243 0.113 Uiso 1 1 calc R U . . .
H20B H -0.231330 0.254706 0.135559 0.113 Uiso 1 1 calc R U . . .
H20C H -0.224405 0.232574 0.120064 0.113 Uiso 1 1 calc R U . . .
C156 C -0.19320(16) 0.31623(9) 0.33228(15) 0.0777(14) Uani 1 1 d . . . . .
H156 H -0.213490 0.325142 0.336889 0.093 Uiso 1 1 calc R U . . .
C49 C 0.16615(18) 0.45492(8) 0.11788(17) 0.0769(13) Uani 1 1 d . . . . .
H49 H 0.143463 0.446118 0.114849 0.092 Uiso 1 1 calc R U . . .
C208 C -0.09663(18) 0.37835(8) 0.4831(2) 0.0865(16) Uani 1 1 d . . . . .
H208 H -0.113757 0.389838 0.477486 0.104 Uiso 1 1 calc R U . . .
C108 C 0.29790(17) 0.41604(8) 0.44432(19) 0.0764(14) Uani 1 1 d . . . . .
C32 C 0.34527(18) 0.60402(9) 0.30303(17) 0.0812(15) Uani 1 1 d . . . . .
H32A H 0.351148 0.605920 0.334786 0.122 Uiso 1 1 calc R U . . .
H32B H 0.340800 0.589816 0.296050 0.122 Uiso 1 1 calc R U . . .
H32C H 0.320432 0.611545 0.288095 0.122 Uiso 1 1 calc R U . . .
C22 C 0.5036(2) 0.53990(9) 0.38121(16) 0.0851(17) Uani 1 1 d . . . . .
C23 C 0.54166(19) 0.54828(10) 0.37614(16) 0.0833(16) Uani 1 1 d . . . . .
C109 C 0.29615(17) 0.43477(7) 0.41674(18) 0.0729(13) Uani 1 1 d . . . . .
C21 C 0.5047(2) 0.52137(11) 0.40652(18) 0.0927(18) Uani 1 1 d . . . . .
H21A H 0.530260 0.514944 0.419415 0.111 Uiso 1 1 calc R U . . .
C31 C 0.3871(2) 0.63448(9) 0.2933(2) 0.099(2) Uani 1 1 d . . . . .
H31A H 0.393395 0.637821 0.324492 0.149 Uiso 1 1 calc R U . . .
H31B H 0.361325 0.641009 0.277306 0.149 Uiso 1 1 calc R U . . .
H31C H 0.409628 0.639103 0.281709 0.149 Uiso 1 1 calc R U . . .
C98 C 0.3477(2) 0.30585(10) 0.65247(19) 0.0990(19) Uani 1 1 d . . . . .
H98A H 0.358519 0.292985 0.645931 0.148 Uiso 1 1 calc R U . . .
H98B H 0.323837 0.303611 0.663776 0.148 Uiso 1 1 calc R U . . .
H98C H 0.369245 0.312935 0.674518 0.148 Uiso 1 1 calc R U . . .
C19 C 0.48018(19) 0.45926(8) 0.48879(19) 0.0852(16) Uani 1 1 d . . . . .
H19 H 0.505125 0.464251 0.484468 0.102 Uiso 1 1 calc R U . . .
C193 C 0.4161(2) 0.38063(10) 0.5172(2) 0.0908(16) Uani 1 1 d . . . . .
H193 H 0.397136 0.390715 0.503395 0.109 Uiso 1 1 calc R U . . .
C132 C 0.15185(19) 0.58725(8) 0.1871(2) 0.0856(16) Uani 1 1 d . . . . .
H13D H 0.155294 0.572740 0.189483 0.128 Uiso 1 1 calc R U . . .
H13E H 0.177827 0.593768 0.202487 0.128 Uiso 1 1 calc R U . . .
H13F H 0.144217 0.591112 0.156081 0.128 Uiso 1 1 calc R U . . .
C95 C 0.58755(19) 0.30766(9) 0.67892(18) 0.0864(16) Uani 1 1 d . . . . .
H95A H 0.571755 0.317465 0.657998 0.130 Uiso 1 1 calc R U . . .
H95B H 0.589232 0.311990 0.708860 0.130 Uiso 1 1 calc R U . . .
H95C H 0.573768 0.294668 0.673414 0.130 Uiso 1 1 calc R U . . .
O22 O 0.2240(3) 0.48915(11) 0.4123(2) 0.175(3) Uani 1 1 d . . . . .
C171 C 0.05062(17) 0.25852(9) 0.6220(2) 0.0827(15) Uani 1 1 d . . . . .
H17D H 0.044285 0.265620 0.646310 0.124 Uiso 1 1 calc R U . . .
H17E H 0.045671 0.244218 0.624427 0.124 Uiso 1 1 calc R U . . .
H17F H 0.032904 0.263542 0.594091 0.124 Uiso 1 1 calc R U . . .
C97 C 0.37059(17) 0.32186(11) 0.5896(2) 0.0932(18) Uani 1 1 d . . . . .
H97A H 0.393404 0.328436 0.611082 0.140 Uiso 1 1 calc R U . . .
H97B H 0.361421 0.330278 0.563448 0.140 Uiso 1 1 calc R U . . .
H97C H 0.379930 0.308955 0.581425 0.140 Uiso 1 1 calc R U . . .
C45 C 0.2707(2) 0.49455(9) 0.1302(2) 0.0890(17) Uani 1 1 d . . . . .
C47 C 0.20063(19) 0.48609(9) 0.14532(18) 0.0805(14) Uani 1 1 d . . . . .
H47 H 0.201499 0.498342 0.160551 0.097 Uiso 1 1 calc R U . . .
C40 C 0.41550(18) 0.59960(11) 0.14898(19) 0.0943(19) Uani 1 1 d . . . . .
H40A H 0.435387 0.604412 0.176225 0.113 Uiso 1 1 calc R U . . .
H40B H 0.424821 0.604531 0.123886 0.113 Uiso 1 1 calc R U . . .
C48 C 0.16691(19) 0.47335(9) 0.1404(2) 0.0862(15) Uani 1 1 d . . . . .
H48 H 0.144740 0.476935 0.151943 0.103 Uiso 1 1 calc R U . . .
C110 C 0.26692(18) 0.45005(8) 0.41250(19) 0.0807(15) Uani 1 1 d . . . . .
H110 H 0.248175 0.449767 0.429991 0.097 Uiso 1 1 calc R U . . .
C125 C 0.1113(2) 0.61767(8) 0.3389(2) 0.0889(16) Uani 1 1 d . . . . .
H1 H 0.094625 0.622861 0.357275 0.133 Uiso 1 1 calc R U . . .
H4 H 0.095873 0.618926 0.307919 0.133 Uiso 1 1 calc R U . . .
H5 H 0.137048 0.625299 0.344414 0.133 Uiso 1 1 calc R U . . .
N31 N -0.1087(2) 0.44652(11) -0.0201(2) 0.1169(19) Uani 1 1 d . . . . .
C18 C 0.4421(2) 0.46950(8) 0.4696(2) 0.0898(17) Uani 1 1 d . . . . .
C64 C 0.11746(18) 0.34028(9) -0.0693(2) 0.0915(18) Uani 1 1 d . . . . .
H64A H 0.092840 0.345310 -0.090958 0.137 Uiso 1 1 calc R U . . .
H64B H 0.129149 0.350859 -0.048166 0.137 Uiso 1 1 calc R U . . .
H64C H 0.109889 0.328876 -0.053779 0.137 Uiso 1 1 calc R U . . .
C206 C -0.2430(2) 0.24299(10) 0.21609(18) 0.0960(18) Uani 1 1 d . . . . .
H20D H -0.253743 0.256628 0.211011 0.144 Uiso 1 1 calc R U . . .
H20E H -0.214160 0.243345 0.233742 0.144 Uiso 1 1 calc R U . . .
H20F H -0.259427 0.235413 0.231721 0.144 Uiso 1 1 calc R U . . .
C202 C -0.02384(19) 0.30213(11) 0.6332(3) 0.0964(18) Uani 1 1 d . . . . .
H202 H -0.018901 0.312960 0.616085 0.116 Uiso 1 1 calc R U . . .
C201 C 0.0942(2) 0.32548(10) 0.7119(2) 0.0968(18) Uani 1 1 d . . . . .
H20G H 0.092732 0.335686 0.733509 0.145 Uiso 1 1 calc R U . . .
H20H H 0.066400 0.320601 0.697399 0.145 Uiso 1 1 calc R U . . .
H20I H 0.106408 0.331266 0.689977 0.145 Uiso 1 1 calc R U . . .
C20 C 0.4388(2) 0.48817(10) 0.4409(2) 0.098(2) Uani 1 1 d . . . . .
C113 C 0.2949(2) 0.46733(9) 0.3600(2) 0.0888(16) Uani 1 1 d . . . . .
H113 H 0.294128 0.477858 0.339806 0.107 Uiso 1 1 calc R U . . .
C124 C 0.1532(2) 0.59344(14) 0.3962(2) 0.120(3) Uani 1 1 d . . . . .
H8 H 0.176933 0.602100 0.397549 0.180 Uiso 1 1 calc R U . . .
H12E H 0.162530 0.579574 0.401221 0.180 Uiso 1 1 calc R U . . .
H12F H 0.140015 0.597483 0.418763 0.180 Uiso 1 1 calc R U . . .
C15 C 0.4435(2) 0.43479(9) 0.5214(2) 0.0930(19) Uani 1 1 d . . . . .
H15A H 0.443790 0.423181 0.538581 0.112 Uiso 1 1 calc R U . . .
C111 C 0.3261(2) 0.43641(10) 0.3943(2) 0.0959(19) Uani 1 1 d . . . . .
H111 H 0.346461 0.426326 0.396926 0.115 Uiso 1 1 calc R U . . .
C16 C 0.4063(2) 0.44484(9) 0.5033(2) 0.102(2) Uani 1 1 d . . . . .
H16 H 0.381626 0.440075 0.508591 0.122 Uiso 1 1 calc R U . . .
C200 C 0.1006(3) 0.29437(12) 0.7575(2) 0.110(2) Uani 1 1 d . . . . .
H20J H 0.119776 0.283341 0.768413 0.166 Uiso 1 1 calc R U . . .
H20K H 0.075221 0.289153 0.737326 0.166 Uiso 1 1 calc R U . . .
H20L H 0.093986 0.301017 0.782183 0.166 Uiso 1 1 calc R U . . .
C17 C 0.4053(2) 0.46217(10) 0.4772(2) 0.108(2) Uani 1 1 d . . . . .
H17 H 0.379916 0.468833 0.464834 0.129 Uiso 1 1 calc R U . . .
C210 C -0.1398(2) 0.36594(11) 0.4114(2) 0.108(2) Uani 1 1 d . . . . .
H21B H -0.155563 0.378047 0.413001 0.161 Uiso 1 1 calc R U . . .
H21C H -0.157912 0.354281 0.408220 0.161 Uiso 1 1 calc R U . . .
H21D H -0.128605 0.366783 0.385997 0.161 Uiso 1 1 calc R U . . .
C198 C 0.1991(3) 0.25503(10) 0.8173(2) 0.109(2) Uani 1 1 d . . . . .
H19J H 0.208649 0.258768 0.791892 0.164 Uiso 1 1 calc R U . . .
H19K H 0.169072 0.253214 0.808076 0.164 Uiso 1 1 calc R U . . .
H19L H 0.212372 0.242532 0.829759 0.164 Uiso 1 1 calc R U . . .
C195 C 0.3735(2) 0.35765(10) 0.4685(3) 0.106(2) Uani 1 1 d . . . . .
H19M H 0.358938 0.346093 0.475871 0.159 Uiso 1 1 calc R U . . .
H19N H 0.383548 0.354467 0.443114 0.159 Uiso 1 1 calc R U . . .
H19O H 0.354686 0.369058 0.461562 0.159 Uiso 1 1 calc R U . . .
C211 C -0.0832(2) 0.46323(12) -0.0098(3) 0.110(2) Uani 1 1 d . . . . .
H211 H -0.086716 0.473686 -0.030690 0.132 Uiso 1 1 calc R U . . .
C41 C 0.3735(2) 0.60826(14) 0.1461(3) 0.119(3) Uani 1 1 d . . . . .
C115 C 0.2335(2) 0.48201(10) 0.3793(2) 0.0949(18) Uani 1 1 d . . . . .
C084 C -0.0258(3) 0.23552(12) 0.4240(4) 0.135(3) Uani 1 1 d . . . . .
H084 H -0.041526 0.240479 0.442352 0.162 Uiso 1 1 calc R U . . .
O44 O -0.0437(3) 0.23467(12) 0.3851(3) 0.175(3) Uani 1 1 d . . . . .
C194 C 0.4376(2) 0.34543(10) 0.5233(3) 0.1015(19) Uani 1 1 d . . . . .
H19P H 0.458230 0.344536 0.506951 0.152 Uiso 1 1 calc R U . . .
H19Q H 0.422207 0.332855 0.520493 0.152 Uiso 1 1 calc R U . . .
H19R H 0.451373 0.347951 0.554354 0.152 Uiso 1 1 calc R U . . .
C203 C -0.0551(3) 0.26974(13) 0.6351(4) 0.136(3) Uani 1 1 d . . . . .
H20M H -0.049188 0.273234 0.666218 0.204 Uiso 1 1 calc R U . . .
H20N H -0.038147 0.258301 0.631768 0.204 Uiso 1 1 calc R U . . .
H20O H -0.084400 0.266271 0.623705 0.204 Uiso 1 1 calc R U . . .
N32 N 0.0109(4) 0.23063(18) 0.4430(4) 0.244(8) Uani 1 1 d . . . . .
C112 C 0.3260(2) 0.45314(11) 0.3677(3) 0.111(2) Uani 1 1 d . . . . .
H112 H 0.347828 0.454799 0.354526 0.133 Uiso 1 1 calc R U . . .
C204 C -0.0616(3) 0.28696(18) 0.5629(3) 0.156(4) Uani 1 1 d . . . . .
H20P H -0.090744 0.290883 0.554556 0.234 Uiso 1 1 calc R U . . .
H20Q H -0.058915 0.273642 0.551221 0.234 Uiso 1 1 calc R U . . .
H20R H -0.045735 0.296558 0.550791 0.234 Uiso 1 1 calc R U . . .
C209 C -0.0806(3) 0.34522(12) 0.4606(3) 0.139(3) Uani 1 1 d . . . . .
H20S H -0.067674 0.343071 0.436898 0.209 Uiso 1 1 calc R U . . .
H20T H -0.098949 0.333996 0.461716 0.209 Uiso 1 1 calc R U . . .
H20U H -0.059216 0.346214 0.488621 0.209 Uiso 1 1 calc R U . . .
C43 C 0.3774(3) 0.63095(16) 0.1578(5) 0.189(6) Uani 1 1 d . . . . .
H43A H 0.383427 0.638404 0.133767 0.283 Uiso 1 1 calc R U . . .
H43B H 0.399814 0.632931 0.184728 0.283 Uiso 1 1 calc R U . . .
H43C H 0.351409 0.635737 0.162350 0.283 Uiso 1 1 calc R U . . .
C212 C -0.1048(4) 0.42767(16) 0.0071(4) 0.156(4) Uani 1 1 d . . . . .
H21E H -0.094109 0.416854 -0.007469 0.235 Uiso 1 1 calc R U . . .
H21F H -0.131916 0.423932 0.010238 0.235 Uiso 1 1 calc R U . . .
H21G H -0.085709 0.430026 0.036173 0.235 Uiso 1 1 calc R U . . .
C08Q C 0.0340(3) 0.23146(19) 0.4864(4) 0.187(6) Uani 1 1 d . . . . .
H08A H 0.017378 0.237394 0.504035 0.280 Uiso 1 1 calc R U . . .
H08B H 0.058652 0.239630 0.488851 0.280 Uiso 1 1 calc R U . . .
H08C H 0.042318 0.217946 0.496969 0.280 Uiso 1 1 calc R U . . .
C213 C -0.1375(3) 0.44456(19) -0.0643(3) 0.160(4) Uani 1 1 d . . . . .
H21H H -0.137740 0.456994 -0.080644 0.240 Uiso 1 1 calc R U . . .
H21I H -0.165348 0.441831 -0.061869 0.240 Uiso 1 1 calc R U . . .
H21J H -0.128600 0.433552 -0.079886 0.240 Uiso 1 1 calc R U . . .
C42 C 0.3430(4) 0.6057(3) 0.1009(4) 0.274(10) Uani 1 1 d . . . . .
H42A H 0.333394 0.618844 0.088712 0.410 Uiso 1 1 calc R U . . .
H42B H 0.319409 0.597755 0.103431 0.410 Uiso 1 1 calc R U . . .
H42C H 0.356723 0.598894 0.081431 0.410 Uiso 1 1 calc R U . . .
C300 C 0.0379(6) 0.2175(3) 0.4170(10) 0.343(18) Uani 1 1 d . . . . .
H30A H 0.022532 0.216333 0.385956 0.515 Uiso 1 1 d R U . . .
H30B H 0.043010 0.204211 0.430056 0.515 Uiso 1 1 d R U . . .
H30C H 0.064247 0.224236 0.419452 0.515 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O29 C151 1.370(5) . ?
O29 H29Z 0.8600 . ?
O33 C163 1.370(5) . ?
O33 H33Z 0.8600 . ?
O14 C68 1.371(4) . ?
O14 H14Z 0.8599 . ?
O17 C82 1.367(5) . ?
O17 H17Z 0.8601 . ?
O35 C176 1.359(5) . ?
O35 H35Z 0.8594 . ?
O32 C164 1.378(5) . ?
O32 H32Z 0.8597 . ?
O18 C83 1.373(5) . ?
O18 H18Z 0.8596 . ?
O13 C69 1.366(5) . ?
O13 H13Z 0.8596 . ?
O34 C174 1.354(5) . ?
O34 H34Z 0.8598 . ?
O19 C104 1.375(5) . ?
O19 H19Z 0.8605 . ?
O41 C205 1.224(5) . ?
O12 C55 1.370(5) . ?
O12 H12Z 0.8600 . ?
O31 C160 1.216(5) . ?
O28 C149 1.372(5) . ?
O28 H28Z 0.8598 . ?
O36 C180 1.219(6) . ?
O20 C105 1.369(5) . ?
O20 H20Z 0.8602 . ?
O26 C136 1.376(6) . ?
O26 H26Z 0.8601 . ?
O38 C196 1.220(6) . ?
O25 C137 1.357(6) . ?
O25 H25Z 0.8598 . ?
O1 C10 1.382(5) . ?
O1 H1Z 0.8602 . ?
O30 C153 1.204(6) . ?
O11 C57 1.371(5) . ?
O11 H11Z 0.8602 . ?
O24 C118 1.358(6) . ?
O24 H24Z 0.8599 . ?
N24 C179 1.287(5) . ?
N24 N23 1.369(5) . ?
O23 C119 1.373(5) . ?
O23 H23Z 0.8599 . ?
O7 C34 1.354(6) . ?
O7 H7Z 0.8599 . ?
N23 C180 1.351(5) . ?
N23 H23 0.8600 . ?
O16 C79 1.223(5) . ?
O2 C9 1.372(6) . ?
O2 H2Z 0.8602 . ?
N11 C79 1.357(6) . ?
N11 N12 1.372(4) . ?
N11 H11 0.8600 . ?
O6 C24 1.346(7) . ?
O6 H6Z 0.8603 . ?
O10 C52 1.251(6) . ?
N12 C80 1.270(6) . ?
O15 C72 1.204(6) . ?
N19 C152 1.288(6) . ?
N19 N20 1.385(5) . ?
N22 C161 1.290(6) . ?
N22 N21 1.360(4) . ?
N21 C160 1.350(6) . ?
N21 H21 0.8600 . ?
O8 C37 1.358(5) . ?
O8 H8Z 0.8596 . ?
N8 C53 1.283(6) . ?
N8 N7 1.380(5) . ?
N9 C71 1.294(5) . ?
N9 N10 1.386(5) . ?
N20 C153 1.373(6) . ?
N20 H20 0.8600 . ?
N29 C205 1.346(6) . ?
N29 C207 1.438(7) . ?
N29 C206 1.448(7) . ?
O42 C208 1.226(7) . ?
N10 C72 1.369(6) . ?
N10 H10 0.8600 . ?
O3 C13 1.235(8) . ?
N18 N17 1.370(5) . ?
N18 C140 1.387(7) . ?
N18 H18 0.8600 . ?
N27 C199 1.316(8) . ?
N27 C201 1.438(8) . ?
N27 C200 1.448(8) . ?
N7 C52 1.349(7) . ?
N7 H7 0.8600 . ?
C167 C166 1.375(6) . ?
C167 C163 1.383(5) . ?
C167 C168 1.540(5) . ?
C67 C68 1.377(6) . ?
C67 C66 1.390(5) . ?
C67 C87 1.533(6) 2_655 ?
C168 C173 1.531(5) . ?
C168 C169 1.532(5) . ?
C166 C165 1.386(5) . ?
C166 H166 0.9300 . ?
C177 C178 1.387(5) . ?
C177 C176 1.393(6) . ?
C177 C187 1.540(6) . ?
C103 C102 1.387(6) . ?
C103 C192 1.394(6) . ?
C103 H103 0.9300 . ?
O39 C199 1.226(7) . ?
C163 C162 1.412(6) . ?
N26 C196 1.339(7) . ?
N26 C197 1.428(7) . ?
N26 C198 1.447(7) . ?
C165 C164 1.402(5) . ?
C165 C145 1.536(6) 2 ?
N17 C139 1.285(7) . ?
C178 C173 1.397(6) . ?
C178 H178 0.9300 . ?
C176 C175 1.402(6) . ?
C82 C81 1.397(6) . ?
C82 C86 1.407(5) . ?
C187 C192 1.513(6) . ?
C187 C188 1.545(5) . ?
C147 C148 1.384(6) . ?
C147 C146 1.404(5) . ?
C147 H147 0.9300 . ?
C146 C151 1.400(6) . ?
C146 C145 1.517(6) . ?
C174 C173 1.394(6) . ?
C174 C175 1.407(6) . ?
C66 C65 1.400(6) . ?
C66 H66 0.9300 . ?
C7 C6 1.372(6) . ?
C7 C8 1.413(6) . ?
C7 H7A 0.9300 . ?
N13 C107 1.288(7) . ?
N13 N14 1.371(5) . ?
C192 C104 1.391(6) . ?
C86 C85 1.387(6) . ?
C86 C92 1.520(6) . ?
C181 C182 1.380(7) . ?
C181 C186 1.387(6) . ?
C181 C180 1.500(6) . ?
C102 C105 1.379(6) . ?
C102 C101 1.532(6) . ?
C81 C83 1.402(6) . ?
C81 C80 1.466(5) . ?
N2 C13 1.346(7) . ?
N2 N1 1.374(6) . ?
N2 H2 0.8600 . ?
C56 C55 1.386(6) . ?
C56 C59 1.404(6) . ?
C56 C60 1.521(6) . ?
C169 C170 1.524(6) . ?
C169 H16A 0.9700 . ?
C169 H16B 0.9700 . ?
N1 C12 1.292(7) . ?
C175 C179 1.450(6) . ?
C84 C83 1.387(5) . ?
C84 C85 1.402(6) . ?
C84 C87 1.535(6) . ?
O21 C108 1.188(6) . ?
C164 C162 1.395(6) . ?
C85 H85 0.9300 . ?
O27 C140 1.230(6) . ?
C104 C106 1.400(7) . ?
C158 C159 1.395(6) . ?
C158 C154 1.399(6) . ?
C158 H158 0.9300 . ?
C145 C144 1.545(5) . ?
C151 C150 1.403(6) . ?
N5 C44 1.286(6) . ?
N5 N6 1.367(6) . ?
C68 C70 1.394(6) . ?
C148 C149 1.404(6) . ?
C148 C101 1.528(6) 2 ?
C88 C89 1.549(6) . ?
C88 C87 1.552(5) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C59 C58 1.380(6) . ?
C59 H59 0.9300 . ?
O5 C23 1.358(6) . ?
O5 H5Z 0.8598 . ?
C144 C142 1.514(6) . ?
C144 H14A 0.9700 . ?
C144 H14B 0.9700 . ?
C162 C161 1.455(5) . ?
C6 C10 1.392(6) . ?
C6 C5 1.528(7) . ?
C150 C149 1.399(6) . ?
C150 C152 1.450(5) . ?
C154 C155 1.381(7) . ?
C154 C153 1.495(6) . ?
C70 C69 1.413(5) . ?
C70 C71 1.451(6) . ?
C69 C65 1.377(6) . ?
C126 C127 1.383(6) . ?
C126 C120 1.397(6) . ?
C126 H126 0.9300 . ?
C134 C133 1.386(7) . ?
C134 C135 1.399(6) . ?
C134 H134 0.9300 . ?
C65 C60 1.531(5) . ?
N14 C108 1.349(7) . ?
N14 H14 0.8600 . ?
C133 C137 1.410(6) . ?
C133 C128 1.499(6) . ?
C58 C57 1.397(6) . ?
C58 C5 1.522(6) 2_655 ?
C78 C77 1.378(7) . ?
C78 C74 1.392(6) . ?
C78 C79 1.489(5) . ?
C60 C61 1.535(5) . ?
C179 H179 0.9300 . ?
C159 C157 1.378(6) . ?
C159 C160 1.493(5) . ?
C93 C94 1.527(6) . ?
C93 C92 1.531(5) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C101 C100 1.533(5) . ?
N6 C45 1.344(7) . ?
N6 H6 0.8600 . ?
C8 C9 1.370(6) . ?
C8 C92 1.530(6) . ?
C188 C189 1.524(6) . ?
C188 H18A 0.9700 . ?
C188 H18B 0.9700 . ?
C35 C38 1.384(6) . ?
C35 C33 1.401(7) . ?
C35 H35 0.9300 . ?
C5 C4 1.531(5) . ?
C142 C141 1.513(6) . ?
C142 C143 1.538(6) . ?
C186 C185 1.403(6) . ?
C186 H186 0.9300 . ?
C55 C54 1.413(6) . ?
C80 H80 0.9300 . ?
C33 C34 1.392(7) . ?
C33 C28 1.536(6) . ?
C137 C138 1.404(6) . ?
C100 C99 1.556(6) . ?
C100 H10A 0.9700 . ?
C100 H10B 0.9700 . ?
C105 C106 1.422(6) . ?
C135 C136 1.384(6) . ?
C135 C121 1.530(7) 2 ?
C138 C136 1.407(7) . ?
C138 C139 1.453(6) . ?
C161 H161 0.9300 . ?
C2 C1 1.523(6) . ?
C2 C4 1.531(7) . ?
C2 C3 1.534(6) . ?
N16 C116 1.273(7) . ?
N16 N15 1.372(6) . ?
C170 C171 1.506(7) . ?
C170 C172 1.523(6) . ?
N3 C20 1.322(9) . ?
N3 N4 1.395(7) . ?
N3 H3 0.8600 . ?
C61 C62 1.539(6) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C189 C191 1.500(6) . ?
C189 C190 1.530(6) . ?
N25 C193 1.257(7) . ?
N25 C195 1.397(8) . ?
N25 C194 1.497(8) . ?
C152 H152 0.9300 . ?
C89 C91 1.516(7) . ?
C89 C90 1.521(7) . ?
C10 C11 1.406(7) . ?
C9 C11 1.405(7) . ?
C11 C12 1.447(7) . ?
C57 C54 1.400(7) . ?
C127 C118 1.396(6) . ?
C127 C128 1.522(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C74 C73 1.388(6) . ?
C74 H74 0.9300 . ?
C77 C76 1.391(6) . ?
C77 H77 0.9300 . ?
C128 C129 1.559(6) . ?
C205 H205 0.9300 . ?
O4 C20 1.235(7) . ?
C106 C107 1.455(6) . ?
C120 C119 1.386(7) . ?
C120 C121 1.527(7) . ?
O40 C202 1.217(8) . ?
C71 H71 0.9300 . ?
C99 C97 1.511(8) . ?
C99 C98 1.527(7) . ?
C54 C53 1.446(6) . ?
C121 C122 1.562(6) . ?
N15 C115 1.372(8) . ?
N15 H15 0.8600 . ?
C129 C130 1.514(7) . ?
C129 H12A 0.9700 . ?
C129 H12B 0.9700 . ?
C182 C183 1.397(7) . ?
C182 H182 0.9300 . ?
C62 C64 1.482(8) . ?
C62 C63 1.506(7) . ?
O37 C193 1.292(8) . ?
C73 C75 1.385(7) . ?
C73 C72 1.493(6) . ?
C117 C119 1.379(7) . ?
C117 C118 1.430(6) . ?
C117 C116 1.461(7) . ?
C94 C96 1.520(7) . ?
C94 C95 1.525(8) . ?
N4 C21 1.239(8) . ?
C25 C27 1.392(8) . ?
C25 C26 1.415(7) . ?
C25 H25 0.9300 . ?
O43 C211 1.263(8) . ?
C38 C37 1.398(7) . ?
C38 C39 1.512(7) . ?
C27 C24 1.392(7) . ?
C27 C28 1.511(6) . ?
C75 C76 1.381(7) . ?
C75 H75 0.9300 . ?
C122 C123 1.530(7) . ?
C122 H12C 0.9700 . ?
C122 H12D 0.9700 . ?
C28 C29 1.541(7) . ?
C183 C184 1.369(6) . ?
C183 H183 0.9300 . ?
C139 H139 0.9300 . ?
C52 C51 1.487(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C130 C132 1.509(8) . ?
C130 C131 1.537(7) . ?
C53 H53 0.9300 . ?
C76 H76 0.9300 . ?
C36 C37 1.399(7) . ?
C36 C34 1.399(6) . ?
C36 C44 1.431(7) . ?
N30 C208 1.317(8) . ?
N30 C209 1.451(9) . ?
N30 C210 1.471(8) . ?
C24 C22 1.416(7) . ?
C157 C156 1.384(6) . ?
C157 H157 0.9300 . ?
C107 H107 0.9300 . ?
C185 C184 1.388(7) . ?
C185 C140 1.476(6) 2 ?
O9 C45 1.210(7) . ?
C12 H12 0.9300 . ?
C29 C30 1.528(7) . ?
C29 H29 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C51 C49 1.374(7) . ?
C51 C50 1.379(7) . ?
C26 C23 1.382(8) . ?
C26 C39 1.536(9) 2_655 ?
C172 H17A 0.9600 . ?
C172 H17B 0.9600 . ?
C172 H17C 0.9600 . ?
C123 C125 1.528(8) . ?
C123 C124 1.528(7) . ?
C143 H9 0.9600 . ?
C143 H13 0.9600 . ?
C143 H14C 0.9600 . ?
C199 H199 0.9300 . ?
C184 H184 0.9300 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C44 H44 0.9300 . ?
N28 C202 1.328(8) . ?
N28 C203 1.425(11) . ?
N28 C204 1.437(11) . ?
C190 H19A 0.9600 . ?
C190 H19B 0.9600 . ?
C190 H19C 0.9600 . ?
C50 C46 1.394(7) . ?
C50 H50 0.9300 . ?
C30 C31 1.516(8) . ?
C30 C32 1.521(9) . ?
C155 C156 1.385(7) . ?
C155 H155 0.9300 . ?
C196 H196 0.9300 . ?
C141 H14D 0.9600 . ?
C141 H14E 0.9600 . ?
C141 H14F 0.9600 . ?
C14 C19 1.388(8) . ?
C14 C15 1.396(10) . ?
C14 C13 1.484(8) . ?
C39 C40 1.566(9) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C114 C113 1.362(8) . ?
C114 C110 1.389(7) . ?
C114 C115 1.466(8) . ?
C191 H19D 0.9600 . ?
C191 H19E 0.9600 . ?
C191 H19F 0.9600 . ?
C197 H19G 0.9600 . ?
C197 H19H 0.9600 . ?
C197 H19I 0.9600 . ?
C116 H116 0.9300 . ?
C131 H13A 0.9600 . ?
C131 H13B 0.9600 . ?
C131 H13C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C46 C47 1.408(8) . ?
C46 C45 1.494(8) . ?
C207 H20A 0.9600 . ?
C207 H20B 0.9600 . ?
C207 H20C 0.9600 . ?
C156 H156 0.9300 . ?
C49 C48 1.396(8) . ?
C49 H49 0.9300 . ?
C208 H208 0.9300 . ?
C108 C109 1.491(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C22 C23 1.421(9) . ?
C22 C21 1.444(9) . ?
C109 C111 1.365(8) . ?
C109 C110 1.373(7) . ?
C21 H21A 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C19 C18 1.405(8) . ?
C19 H19 0.9300 . ?
C193 H193 0.9300 . ?
C132 H13D 0.9600 . ?
C132 H13E 0.9600 . ?
C132 H13F 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
O22 C115 1.244(8) . ?
C171 H17D 0.9600 . ?
C171 H17E 0.9600 . ?
C171 H17F 0.9600 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C47 C48 1.367(8) . ?
C47 H47 0.9300 . ?
C40 C41 1.480(10) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C48 H48 0.9300 . ?
C110 H110 0.9300 . ?
C125 H1 0.9600 . ?
C125 H4 0.9600 . ?
C125 H5 0.9600 . ?
N31 C211 1.366(10) . ?
N31 C213 1.445(10) . ?
N31 C212 1.485(12) . ?
C18 C17 1.387(10) . ?
C18 C20 1.502(9) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C206 H20D 0.9600 . ?
C206 H20E 0.9600 . ?
C206 H20F 0.9600 . ?
C202 H202 0.9300 . ?
C201 H20G 0.9600 . ?
C201 H20H 0.9600 . ?
C201 H20I 0.9600 . ?
C113 C112 1.356(9) . ?
C113 H113 0.9300 . ?
C124 H8 0.9600 . ?
C124 H12E 0.9600 . ?
C124 H12F 0.9600 . ?
C15 C16 1.370(9) . ?
C15 H15A 0.9300 . ?
C111 C112 1.374(8) . ?
C111 H111 0.9300 . ?
C16 C17 1.393(10) . ?
C16 H16 0.9300 . ?
C200 H20J 0.9600 . ?
C200 H20K 0.9600 . ?
C200 H20L 0.9600 . ?
C17 H17 0.9300 . ?
C210 H21B 0.9600 . ?
C210 H21C 0.9600 . ?
C210 H21D 0.9600 . ?
C198 H19J 0.9600 . ?
C198 H19K 0.9600 . ?
C198 H19L 0.9600 . ?
C195 H19M 0.9600 . ?
C195 H19N 0.9600 . ?
C195 H19O 0.9600 . ?
C211 H211 0.9300 . ?
C41 C42 1.495(13) . ?
C41 C43 1.531(14) . ?
C084 O44 1.190(10) . ?
C084 N32 1.237(14) . ?
C084 H084 0.9300 . ?
C194 H19P 0.9600 . ?
C194 H19Q 0.9600 . ?
C194 H19R 0.9600 . ?
C203 H20M 0.9600 . ?
C203 H20N 0.9600 . ?
C203 H20O 0.9600 . ?
N32 C08Q 1.355(14) . ?
N32 C300 1.61(3) . ?
C112 H112 0.9300 . ?
C204 H20P 0.9600 . ?
C204 H20Q 0.9600 . ?
C204 H20R 0.9600 . ?
C209 H20S 0.9600 . ?
C209 H20T 0.9600 . ?
C209 H20U 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C212 H21E 0.9600 . ?
C212 H21F 0.9600 . ?
C212 H21G 0.9600 . ?
C08Q H08A 0.9600 . ?
C08Q H08B 0.9600 . ?
C08Q H08C 0.9600 . ?
C213 H21H 0.9600 . ?
C213 H21I 0.9600 . ?
C213 H21J 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C300 H30A 0.9600 . ?
C300 H30B 0.9600 . ?
C300 H30C 0.9600 . ?

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
C151 O29 H29Z 119.2 . . ?
C163 O33 H33Z 119.1 . . ?
C68 O14 H14Z 119.6 . . ?
C82 O17 H17Z 119.4 . . ?
C176 O35 H35Z 119.1 . . ?
C164 O32 H32Z 121.1 . . ?
C83 O18 H18Z 119.8 . . ?
C69 O13 H13Z 119.2 . . ?
C174 O34 H34Z 119.9 . . ?
C104 O19 H19Z 120.8 . . ?
C55 O12 H12Z 119.7 . . ?
C149 O28 H28Z 120.4 . . ?
C105 O20 H20Z 119.7 . . ?
C136 O26 H26Z 119.8 . . ?
C137 O25 H25Z 119.5 . . ?
C10 O1 H1Z 118.4 . . ?
C57 O11 H11Z 120.5 . . ?
C118 O24 H24Z 119.5 . . ?
C179 N24 N23 117.2(4) . . ?
C119 O23 H23Z 120.1 . . ?
C34 O7 H7Z 119.9 . . ?
C180 N23 N24 118.8(4) . . ?
C180 N23 H23 120.6 . . ?
N24 N23 H23 120.6 . . ?
C9 O2 H2Z 119.8 . . ?
C79 N11 N12 116.9(3) . . ?
C79 N11 H11 121.6 . . ?
N12 N11 H11 121.6 . . ?
C24 O6 H6Z 119.6 . . ?
C80 N12 N11 119.4(4) . . ?
C152 N19 N20 116.6(4) . . ?
C161 N22 N21 120.7(4) . . ?
C160 N21 N22 116.3(3) . . ?
C160 N21 H21 121.8 . . ?
N22 N21 H21 121.8 . . ?
C37 O8 H8Z 119.3 . . ?
C53 N8 N7 117.3(4) . . ?
C71 N9 N10 114.9(4) . . ?
C153 N20 N19 117.5(4) . . ?
C153 N20 H20 121.3 . . ?
N19 N20 H20 121.3 . . ?
C205 N29 C207 121.0(4) . . ?
C205 N29 C206 119.5(5) . . ?
C207 N29 C206 119.2(4) . . ?
C72 N10 N9 119.1(4) . . ?
C72 N10 H10 120.4 . . ?
N9 N10 H10 120.4 . . ?
N17 N18 C140 116.4(4) . . ?
N17 N18 H18 121.8 . . ?
C140 N18 H18 121.8 . . ?
C199 N27 C201 120.7(5) . . ?
C199 N27 C200 122.0(6) . . ?
C201 N27 C200 117.1(6) . . ?
C52 N7 N8 119.1(4) . . ?
C52 N7 H7 120.4 . . ?
N8 N7 H7 120.4 . . ?
C166 C167 C163 117.7(4) . . ?
C166 C167 C168 123.0(3) . . ?
C163 C167 C168 119.2(4) . . ?
C68 C67 C66 118.3(4) . . ?
C68 C67 C87 118.8(3) . 2_655 ?
C66 C67 C87 122.8(4) . 2_655 ?
C173 C168 C169 112.8(3) . . ?
C173 C168 C167 110.0(3) . . ?
C169 C168 C167 113.0(3) . . ?
C167 C166 C165 124.0(3) . . ?
C167 C166 H166 118.0 . . ?
C165 C166 H166 118.0 . . ?
C178 C177 C176 118.0(4) . . ?
C178 C177 C187 122.3(3) . . ?
C176 C177 C187 119.7(3) . . ?
C102 C103 C192 123.8(4) . . ?
C102 C103 H103 118.1 . . ?
C192 C103 H103 118.1 . . ?
O33 C163 C167 118.5(4) . . ?
O33 C163 C162 120.2(3) . . ?
C167 C163 C162 121.3(4) . . ?
C196 N26 C197 121.3(4) . . ?
C196 N26 C198 123.2(5) . . ?
C197 N26 C198 115.5(5) . . ?
C166 C165 C164 117.2(4) . . ?
C166 C165 C145 121.8(3) . 2 ?
C164 C165 C145 121.0(3) . 2 ?
C139 N17 N18 119.8(4) . . ?
C177 C178 C173 123.0(4) . . ?
C177 C178 H178 118.5 . . ?
C173 C178 H178 118.5 . . ?
O35 C176 C177 118.4(4) . . ?
O35 C176 C175 120.4(3) . . ?
C177 C176 C175 121.2(4) . . ?
O17 C82 C81 121.1(3) . . ?
O17 C82 C86 117.2(3) . . ?
C81 C82 C86 121.7(4) . . ?
C192 C187 C177 112.1(3) . . ?
C192 C187 C188 112.3(3) . . ?
C177 C187 C188 111.4(3) . . ?
C148 C147 C146 123.9(4) . . ?
C148 C147 H147 118.0 . . ?
C146 C147 H147 118.0 . . ?
C151 C146 C147 116.4(4) . . ?
C151 C146 C145 120.2(3) . . ?
C147 C146 C145 123.3(3) . . ?
O34 C174 C173 122.7(4) . . ?
O34 C174 C175 116.3(3) . . ?
C173 C174 C175 121.0(4) . . ?
C67 C66 C65 122.4(4) . . ?
C67 C66 H66 118.8 . . ?
C65 C66 H66 118.8 . . ?
C6 C7 C8 123.2(4) . . ?
C6 C7 H7A 118.4 . . ?
C8 C7 H7A 118.4 . . ?
C107 N13 N14 120.5(4) . . ?
C104 C192 C103 117.4(4) . . ?
C104 C192 C187 121.4(4) . . ?
C103 C192 C187 121.2(4) . . ?
C174 C173 C178 117.8(4) . . ?
C174 C173 C168 120.5(4) . . ?
C178 C173 C168 121.6(3) . . ?
C85 C86 C82 116.5(4) . . ?
C85 C86 C92 122.8(3) . . ?
C82 C86 C92 120.6(4) . . ?
C182 C181 C186 120.3(4) . . ?
C182 C181 C180 123.3(4) . . ?
C186 C181 C180 116.5(4) . . ?
C105 C102 C103 117.7(4) . . ?
C105 C102 C101 120.2(4) . . ?
C103 C102 C101 122.1(4) . . ?
C82 C81 C83 119.0(3) . . ?
C82 C81 C80 121.5(4) . . ?
C83 C81 C80 119.4(4) . . ?
C13 N2 N1 120.4(6) . . ?
C13 N2 H2 119.8 . . ?
N1 N2 H2 119.8 . . ?
C55 C56 C59 117.4(4) . . ?
C55 C56 C60 121.1(4) . . ?
C59 C56 C60 121.5(4) . . ?
C170 C169 C168 116.2(3) . . ?
C170 C169 H16A 108.2 . . ?
C168 C169 H16A 108.2 . . ?
C170 C169 H16B 108.2 . . ?
C168 C169 H16B 108.2 . . ?
H16A C169 H16B 107.4 . . ?
C12 N1 N2 115.1(5) . . ?
C176 C175 C174 118.9(4) . . ?
C176 C175 C179 122.5(4) . . ?
C174 C175 C179 118.6(4) . . ?
C83 C84 C85 117.5(4) . . ?
C83 C84 C87 121.2(4) . . ?
C85 C84 C87 121.3(3) . . ?
O18 C83 C84 122.8(4) . . ?
O18 C83 C81 116.0(3) . . ?
C84 C83 C81 121.2(4) . . ?
O32 C164 C162 116.4(3) . . ?
O32 C164 C165 122.4(4) . . ?
C162 C164 C165 121.1(4) . . ?
C86 C85 C84 123.9(3) . . ?
C86 C85 H85 118.0 . . ?
C84 C85 H85 118.0 . . ?
O19 C104 C192 122.5(4) . . ?
O19 C104 C106 116.3(4) . . ?
C192 C104 C106 121.0(4) . . ?
C159 C158 C154 119.6(4) . . ?
C159 C158 H158 120.2 . . ?
C154 C158 H158 120.2 . . ?
C146 C145 C165 109.4(3) . 2 ?
C146 C145 C144 113.0(3) . . ?
C165 C145 C144 111.5(3) 2 . ?
O29 C151 C146 117.6(4) . . ?
O29 C151 C150 120.6(3) . . ?
C146 C151 C150 121.9(4) . . ?
C44 N5 N6 117.8(5) . . ?
O14 C68 C67 119.6(4) . . ?
O14 C68 C70 118.9(3) . . ?
C67 C68 C70 121.5(3) . . ?
C147 C148 C149 117.8(4) . . ?
C147 C148 C101 122.4(3) . 2 ?
C149 C148 C101 119.9(4) . 2 ?
C89 C88 C87 114.1(3) . . ?
C89 C88 H88A 108.7 . . ?
C87 C88 H88A 108.7 . . ?
C89 C88 H88B 108.7 . . ?
C87 C88 H88B 108.7 . . ?
H88A C88 H88B 107.6 . . ?
O36 C180 N23 123.1(4) . . ?
O36 C180 C181 122.8(4) . . ?
N23 C180 C181 114.1(4) . . ?
C67 C87 C84 111.1(3) 2_655 . ?
C67 C87 C88 113.2(3) 2_655 . ?
C84 C87 C88 111.0(3) . . ?
C58 C59 C56 123.5(4) . . ?
C58 C59 H59 118.3 . . ?
C56 C59 H59 118.3 . . ?
C23 O5 H5Z 119.6 . . ?
C142 C144 C145 115.5(3) . . ?
C142 C144 H14A 108.4 . . ?
C145 C144 H14A 108.4 . . ?
C142 C144 H14B 108.4 . . ?
C145 C144 H14B 108.4 . . ?
H14A C144 H14B 107.5 . . ?
C164 C162 C163 118.6(3) . . ?
C164 C162 C161 120.0(4) . . ?
C163 C162 C161 121.4(4) . . ?
C7 C6 C10 117.5(4) . . ?
C7 C6 C5 122.2(4) . . ?
C10 C6 C5 120.3(4) . . ?
C149 C150 C151 119.1(4) . . ?
C149 C150 C152 118.7(4) . . ?
C151 C150 C152 122.2(4) . . ?
C155 C154 C158 118.6(4) . . ?
C155 C154 C153 124.3(4) . . ?
C158 C154 C153 117.0(4) . . ?
C68 C70 C69 118.6(4) . . ?
C68 C70 C71 123.4(4) . . ?
C69 C70 C71 118.0(4) . . ?
O13 C69 C65 123.2(3) . . ?
O13 C69 C70 115.7(4) . . ?
C65 C69 C70 121.1(4) . . ?
C127 C126 C120 124.7(4) . . ?
C127 C126 H126 117.6 . . ?
C120 C126 H126 117.6 . . ?
C133 C134 C135 124.1(4) . . ?
C133 C134 H134 117.9 . . ?
C135 C134 H134 117.9 . . ?
C69 C65 C66 118.0(4) . . ?
C69 C65 C60 119.8(4) . . ?
C66 C65 C60 122.2(3) . . ?
C108 N14 N13 118.0(4) . . ?
C108 N14 H14 121.0 . . ?
N13 N14 H14 121.0 . . ?
C134 C133 C137 117.3(4) . . ?
C134 C133 C128 123.3(4) . . ?
C137 C133 C128 119.4(4) . . ?
O28 C149 C150 116.3(3) . . ?
O28 C149 C148 122.8(4) . . ?
C150 C149 C148 120.8(4) . . ?
C59 C58 C57 117.7(4) . . ?
C59 C58 C5 120.6(4) . 2_655 ?
C57 C58 C5 121.7(4) . 2_655 ?
C77 C78 C74 119.9(4) . . ?
C77 C78 C79 116.2(4) . . ?
C74 C78 C79 123.9(4) . . ?
C56 C60 C65 110.3(3) . . ?
C56 C60 C61 112.0(3) . . ?
C65 C60 C61 113.9(3) . . ?
N24 C179 C175 120.3(4) . . ?
N24 C179 H179 119.9 . . ?
C175 C179 H179 119.9 . . ?
C157 C159 C158 120.7(4) . . ?
C157 C159 C160 116.2(4) . . ?
C158 C159 C160 123.0(4) . . ?
C94 C93 C92 115.8(4) . . ?
C94 C93 H93A 108.3 . . ?
C92 C93 H93A 108.3 . . ?
C94 C93 H93B 108.3 . . ?
C92 C93 H93B 108.3 . . ?
H93A C93 H93B 107.4 . . ?
C148 C101 C102 109.8(3) 2 . ?
C148 C101 C100 112.2(3) 2 . ?
C102 C101 C100 112.2(3) . . ?
C45 N6 N5 118.7(5) . . ?
C45 N6 H6 120.7 . . ?
N5 N6 H6 120.7 . . ?
O31 C160 N21 121.9(4) . . ?
O31 C160 C159 122.1(4) . . ?
N21 C160 C159 116.0(4) . . ?
C9 C8 C7 117.3(4) . . ?
C9 C8 C92 122.3(4) . . ?
C7 C8 C92 120.4(3) . . ?
C189 C188 C187 115.4(4) . . ?
C189 C188 H18A 108.4 . . ?
C187 C188 H18A 108.4 . . ?
C189 C188 H18B 108.4 . . ?
C187 C188 H18B 108.4 . . ?
H18A C188 H18B 107.5 . . ?
C38 C35 C33 123.5(4) . . ?
C38 C35 H35 118.2 . . ?
C33 C35 H35 118.2 . . ?
C58 C5 C6 113.1(3) 2_655 . ?
C58 C5 C4 111.8(4) 2_655 . ?
C6 C5 C4 111.7(3) . . ?
C141 C142 C144 110.4(4) . . ?
C141 C142 C143 110.6(4) . . ?
C144 C142 C143 111.7(4) . . ?
C181 C186 C185 119.6(4) . . ?
C181 C186 H186 120.2 . . ?
C185 C186 H186 120.2 . . ?
O12 C55 C56 118.2(4) . . ?
O12 C55 C54 120.4(4) . . ?
C56 C55 C54 121.3(4) . . ?
N12 C80 C81 118.5(4) . . ?
N12 C80 H80 120.7 . . ?
C81 C80 H80 120.7 . . ?
C34 C33 C35 117.0(4) . . ?
C34 C33 C28 121.4(4) . . ?
C35 C33 C28 121.6(4) . . ?
O25 C137 C138 122.2(4) . . ?
O25 C137 C133 117.2(4) . . ?
C138 C137 C133 120.6(4) . . ?
C101 C100 C99 113.7(4) . . ?
C101 C100 H10A 108.8 . . ?
C99 C100 H10A 108.8 . . ?
C101 C100 H10B 108.8 . . ?
C99 C100 H10B 108.8 . . ?
H10A C100 H10B 107.7 . . ?
C86 C92 C8 110.7(3) . . ?
C86 C92 C93 112.2(3) . . ?
C8 C92 C93 113.4(3) . . ?
O20 C105 C102 119.0(4) . . ?
O20 C105 C106 120.0(4) . . ?
C102 C105 C106 121.0(4) . . ?
C136 C135 C134 117.1(4) . . ?
C136 C135 C121 121.6(4) . 2 ?
C134 C135 C121 121.3(4) . 2 ?
C137 C138 C136 119.2(4) . . ?
C137 C138 C139 121.2(4) . . ?
C136 C138 C139 119.6(4) . . ?
N22 C161 C162 118.1(4) . . ?
N22 C161 H161 120.9 . . ?
C162 C161 H161 120.9 . . ?
C1 C2 C4 110.4(4) . . ?
C1 C2 C3 110.5(4) . . ?
C4 C2 C3 111.5(4) . . ?
O16 C79 N11 121.8(4) . . ?
O16 C79 C78 121.3(4) . . ?
N11 C79 C78 116.9(4) . . ?
C116 N16 N15 118.7(5) . . ?
C171 C170 C172 109.9(4) . . ?
C171 C170 C169 112.3(4) . . ?
C172 C170 C169 109.5(3) . . ?
C20 N3 N4 118.8(5) . . ?
C20 N3 H3 120.6 . . ?
N4 N3 H3 120.6 . . ?
C60 C61 C62 113.9(3) . . ?
C60 C61 H61A 108.8 . . ?
C62 C61 H61A 108.8 . . ?
C60 C61 H61B 108.8 . . ?
C62 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
C191 C189 C188 112.7(4) . . ?
C191 C189 C190 111.7(4) . . ?
C188 C189 C190 109.4(4) . . ?
C193 N25 C195 121.4(6) . . ?
C193 N25 C194 121.8(5) . . ?
C195 N25 C194 115.9(5) . . ?
N19 C152 C150 120.2(4) . . ?
N19 C152 H152 119.9 . . ?
C150 C152 H152 119.9 . . ?
C91 C89 C90 110.0(4) . . ?
C91 C89 C88 109.8(4) . . ?
C90 C89 C88 111.2(4) . . ?
O1 C10 C6 118.3(4) . . ?
O1 C10 C11 119.8(4) . . ?
C6 C10 C11 121.9(4) . . ?
C8 C9 O2 122.2(4) . . ?
C8 C9 C11 122.3(5) . . ?
O2 C9 C11 115.5(4) . . ?
C9 C11 C10 117.6(4) . . ?
C9 C11 C12 119.2(5) . . ?
C10 C11 C12 123.2(5) . . ?
O11 C57 C58 122.5(4) . . ?
O11 C57 C54 116.1(4) . . ?
C58 C57 C54 121.3(4) . . ?
C126 C127 C118 116.8(4) . . ?
C126 C127 C128 122.1(4) . . ?
C118 C127 C128 121.2(4) . . ?
C2 C4 C5 114.6(4) . . ?
C2 C4 H4A 108.6 . . ?
C5 C4 H4A 108.6 . . ?
C2 C4 H4B 108.6 . . ?
C5 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
O30 C153 N20 124.1(4) . . ?
O30 C153 C154 123.2(4) . . ?
N20 C153 C154 112.7(4) . . ?
C73 C74 C78 119.9(4) . . ?
C73 C74 H74 120.1 . . ?
C78 C74 H74 120.1 . . ?
C78 C77 C76 121.0(4) . . ?
C78 C77 H77 119.5 . . ?
C76 C77 H77 119.5 . . ?
C133 C128 C127 111.4(4) . . ?
C133 C128 C129 112.3(4) . . ?
C127 C128 C129 111.5(3) . . ?
O26 C136 C135 122.6(5) . . ?
O26 C136 C138 115.8(4) . . ?
C135 C136 C138 121.6(4) . . ?
O41 C205 N29 126.1(5) . . ?
O41 C205 H205 117.0 . . ?
N29 C205 H205 117.0 . . ?
C104 C106 C105 118.8(4) . . ?
C104 C106 C107 119.8(4) . . ?
C105 C106 C107 121.4(4) . . ?
C119 C120 C126 116.7(4) . . ?
C119 C120 C121 120.5(4) . . ?
C126 C120 C121 122.8(4) . . ?
N9 C71 C70 120.2(4) . . ?
N9 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
C97 C99 C98 111.6(5) . . ?
C97 C99 C100 111.2(4) . . ?
C98 C99 C100 108.7(4) . . ?
C57 C54 C55 118.6(4) . . ?
C57 C54 C53 119.4(4) . . ?
C55 C54 C53 121.9(4) . . ?
C120 C121 C135 112.4(4) . 2 ?
C120 C121 C122 111.6(4) . . ?
C135 C121 C122 111.5(4) 2 . ?
C115 N15 N16 118.9(5) . . ?
C115 N15 H15 120.6 . . ?
N16 N15 H15 120.6 . . ?
C130 C129 C128 115.6(4) . . ?
C130 C129 H12A 108.4 . . ?
C128 C129 H12A 108.4 . . ?
C130 C129 H12B 108.4 . . ?
C128 C129 H12B 108.4 . . ?
H12A C129 H12B 107.4 . . ?
C181 C182 C183 120.2(4) . . ?
C181 C182 H182 119.9 . . ?
C183 C182 H182 119.9 . . ?
C64 C62 C63 111.6(4) . . ?
C64 C62 C61 112.5(4) . . ?
C63 C62 C61 110.0(4) . . ?
C75 C73 C74 119.2(4) . . ?
C75 C73 C72 122.8(4) . . ?
C74 C73 C72 117.9(4) . . ?
C119 C117 C118 118.9(4) . . ?
C119 C117 C116 122.3(4) . . ?
C118 C117 C116 118.7(5) . . ?
C96 C94 C95 110.1(5) . . ?
C96 C94 C93 109.9(4) . . ?
C95 C94 C93 111.8(4) . . ?
C21 N4 N3 118.3(5) . . ?
C27 C25 C26 122.9(5) . . ?
C27 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C35 C38 C37 117.7(4) . . ?
C35 C38 C39 121.2(4) . . ?
C37 C38 C39 121.1(4) . . ?
C24 C27 C25 117.6(4) . . ?
C24 C27 C28 119.0(5) . . ?
C25 C27 C28 123.3(5) . . ?
O15 C72 N10 123.6(4) . . ?
O15 C72 C73 123.6(4) . . ?
N10 C72 C73 112.8(4) . . ?
C76 C75 C73 121.6(4) . . ?
C76 C75 H75 119.2 . . ?
C73 C75 H75 119.2 . . ?
C123 C122 C121 114.5(4) . . ?
C123 C122 H12C 108.6 . . ?
C121 C122 H12C 108.6 . . ?
C123 C122 H12D 108.6 . . ?
C121 C122 H12D 108.6 . . ?
H12C C122 H12D 107.6 . . ?
C27 C28 C33 108.9(4) . . ?
C27 C28 C29 113.7(4) . . ?
C33 C28 C29 111.6(4) . . ?
O23 C119 C117 120.5(4) . . ?
O23 C119 C120 117.3(4) . . ?
C117 C119 C120 122.1(4) . . ?
C184 C183 C182 119.5(5) . . ?
C184 C183 H183 120.3 . . ?
C182 C183 H183 120.3 . . ?
N17 C139 C138 117.6(4) . . ?
N17 C139 H139 121.2 . . ?
C138 C139 H139 121.2 . . ?
O10 C52 N7 121.5(4) . . ?
O10 C52 C51 121.3(5) . . ?
N7 C52 C51 117.1(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C132 C130 C129 113.2(4) . . ?
C132 C130 C131 110.2(4) . . ?
C129 C130 C131 109.4(4) . . ?
N8 C53 C54 119.7(4) . . ?
N8 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C75 C76 C77 118.5(5) . . ?
C75 C76 H76 120.8 . . ?
C77 C76 H76 120.8 . . ?
C37 C36 C34 118.9(4) . . ?
C37 C36 C44 121.5(4) . . ?
C34 C36 C44 119.6(5) . . ?
C208 N30 C209 119.3(6) . . ?
C208 N30 C210 121.4(5) . . ?
C209 N30 C210 119.3(6) . . ?
O24 C118 C127 123.3(4) . . ?
O24 C118 C117 116.0(4) . . ?
C127 C118 C117 120.7(5) . . ?
O6 C24 C27 118.1(4) . . ?
O6 C24 C22 119.9(5) . . ?
C27 C24 C22 122.0(6) . . ?
O7 C34 C33 122.1(4) . . ?
O7 C34 C36 116.2(4) . . ?
C33 C34 C36 121.8(4) . . ?
C159 C157 C156 119.9(4) . . ?
C159 C157 H157 120.1 . . ?
C156 C157 H157 120.1 . . ?
N13 C107 C106 119.4(4) . . ?
N13 C107 H107 120.3 . . ?
C106 C107 H107 120.3 . . ?
C184 C185 C186 119.1(4) . . ?
C184 C185 C140 117.4(4) . 2 ?
C186 C185 C140 123.4(5) . 2 ?
N1 C12 C11 120.8(5) . . ?
N1 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C30 C29 C28 116.0(4) . . ?
C30 C29 H29 122.0 . . ?
C28 C29 H29 122.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C49 C51 C50 119.9(5) . . ?
C49 C51 C52 118.9(4) . . ?
C50 C51 C52 121.2(5) . . ?
C23 C26 C25 118.0(6) . . ?
C23 C26 C39 120.2(5) . 2_655 ?
C25 C26 C39 121.8(5) . 2_655 ?
C170 C172 H17A 109.5 . . ?
C170 C172 H17B 109.5 . . ?
H17A C172 H17B 109.5 . . ?
C170 C172 H17C 109.5 . . ?
H17A C172 H17C 109.5 . . ?
H17B C172 H17C 109.5 . . ?
C125 C123 C124 109.9(5) . . ?
C125 C123 C122 108.0(5) . . ?
C124 C123 C122 111.7(4) . . ?
C142 C143 H9 109.5 . . ?
C142 C143 H13 109.5 . . ?
H9 C143 H13 109.5 . . ?
C142 C143 H14C 109.5 . . ?
H9 C143 H14C 109.5 . . ?
H13 C143 H14C 109.5 . . ?
O39 C199 N27 127.6(6) . . ?
O39 C199 H199 116.2 . . ?
N27 C199 H199 116.2 . . ?
C183 C184 C185 121.3(4) . . ?
C183 C184 H184 119.4 . . ?
C185 C184 H184 119.4 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N5 C44 C36 120.8(5) . . ?
N5 C44 H44 119.6 . . ?
C36 C44 H44 119.6 . . ?
C202 N28 C203 119.1(7) . . ?
C202 N28 C204 121.5(8) . . ?
C203 N28 C204 119.4(7) . . ?
C189 C190 H19A 109.5 . . ?
C189 C190 H19B 109.5 . . ?
H19A C190 H19B 109.5 . . ?
C189 C190 H19C 109.5 . . ?
H19A C190 H19C 109.5 . . ?
H19B C190 H19C 109.5 . . ?
C51 C50 C46 120.0(5) . . ?
C51 C50 H50 120.0 . . ?
C46 C50 H50 120.0 . . ?
C31 C30 C32 110.6(5) . . ?
C31 C30 C29 109.7(4) . . ?
C32 C30 C29 113.3(4) . . ?
C154 C155 C156 121.7(4) . . ?
C154 C155 H155 119.2 . . ?
C156 C155 H155 119.2 . . ?
O38 C196 N26 126.6(5) . . ?
O38 C196 H196 116.7 . . ?
N26 C196 H196 116.7 . . ?
C142 C141 H14D 109.5 . . ?
C142 C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
C142 C141 H14F 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
O8 C37 C38 118.1(5) . . ?
O8 C37 C36 120.8(4) . . ?
C38 C37 C36 121.2(4) . . ?
O27 C140 N18 121.0(5) . . ?
O27 C140 C185 121.4(5) . 2 ?
N18 C140 C185 117.6(4) . 2 ?
C19 C14 C15 119.0(5) . . ?
C19 C14 C13 116.7(7) . . ?
C15 C14 C13 124.3(6) . . ?
C38 C39 C26 111.1(4) . 2_655 ?
C38 C39 C40 111.6(5) . . ?
C26 C39 C40 114.1(5) 2_655 . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C113 C114 C110 119.4(5) . . ?
C113 C114 C115 121.2(5) . . ?
C110 C114 C115 119.1(5) . . ?
C189 C191 H19D 109.5 . . ?
C189 C191 H19E 109.5 . . ?
H19D C191 H19E 109.5 . . ?
C189 C191 H19F 109.5 . . ?
H19D C191 H19F 109.5 . . ?
H19E C191 H19F 109.5 . . ?
O3 C13 N2 121.8(5) . . ?
O3 C13 C14 122.3(5) . . ?
N2 C13 C14 115.8(6) . . ?
N26 C197 H19G 109.5 . . ?
N26 C197 H19H 109.5 . . ?
H19G C197 H19H 109.5 . . ?
N26 C197 H19I 109.5 . . ?
H19G C197 H19I 109.5 . . ?
H19H C197 H19I 109.5 . . ?
N16 C116 C117 119.0(5) . . ?
N16 C116 H116 120.5 . . ?
C117 C116 H116 120.5 . . ?
C130 C131 H13A 109.5 . . ?
C130 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C130 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C50 C46 C47 119.1(5) . . ?
C50 C46 C45 118.0(5) . . ?
C47 C46 C45 122.8(5) . . ?
N29 C207 H20A 109.5 . . ?
N29 C207 H20B 109.5 . . ?
H20A C207 H20B 109.5 . . ?
N29 C207 H20C 109.5 . . ?
H20A C207 H20C 109.5 . . ?
H20B C207 H20C 109.5 . . ?
C157 C156 C155 119.4(5) . . ?
C157 C156 H156 120.3 . . ?
C155 C156 H156 120.3 . . ?
C51 C49 C48 121.0(5) . . ?
C51 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
O42 C208 N30 126.2(5) . . ?
O42 C208 H208 116.9 . . ?
N30 C208 H208 116.9 . . ?
O21 C108 N14 121.4(5) . . ?
O21 C108 C109 122.7(5) . . ?
N14 C108 C109 115.9(4) . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C24 C22 C23 118.0(5) . . ?
C24 C22 C21 122.2(6) . . ?
C23 C22 C21 119.8(5) . . ?
O5 C23 C26 124.0(6) . . ?
O5 C23 C22 114.6(5) . . ?
C26 C23 C22 121.4(5) . . ?
C111 C109 C110 118.9(5) . . ?
C111 C109 C108 116.2(5) . . ?
C110 C109 C108 124.9(5) . . ?
N4 C21 C22 120.0(6) . . ?
N4 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C99 C98 H98A 109.5 . . ?
C99 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C99 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C14 C19 C18 120.8(6) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
N25 C193 O37 123.6(6) . . ?
N25 C193 H193 118.2 . . ?
O37 C193 H193 118.2 . . ?
C130 C132 H13D 109.5 . . ?
C130 C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C130 C132 H13F 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C170 C171 H17D 109.5 . . ?
C170 C171 H17E 109.5 . . ?
H17D C171 H17E 109.5 . . ?
C170 C171 H17F 109.5 . . ?
H17D C171 H17F 109.5 . . ?
H17E C171 H17F 109.5 . . ?
C99 C97 H97A 109.5 . . ?
C99 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C99 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
O9 C45 N6 122.1(5) . . ?
O9 C45 C46 123.7(5) . . ?
N6 C45 C46 114.1(5) . . ?
C48 C47 C46 120.6(5) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C41 C40 C39 113.3(6) . . ?
C41 C40 H40A 108.9 . . ?
C39 C40 H40A 108.9 . . ?
C41 C40 H40B 108.9 . . ?
C39 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C47 C48 C49 119.2(5) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C109 C110 C114 120.9(5) . . ?
C109 C110 H110 119.6 . . ?
C114 C110 H110 119.6 . . ?
C123 C125 H1 109.5 . . ?
C123 C125 H4 109.5 . . ?
H1 C125 H4 109.5 . . ?
C123 C125 H5 109.5 . . ?
H1 C125 H5 109.5 . . ?
H4 C125 H5 109.5 . . ?
C211 N31 C213 119.7(8) . . ?
C211 N31 C212 125.8(8) . . ?
C213 N31 C212 113.5(8) . . ?
C17 C18 C19 119.0(6) . . ?
C17 C18 C20 117.5(5) . . ?
C19 C18 C20 123.6(7) . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N29 C206 H20D 109.5 . . ?
N29 C206 H20E 109.5 . . ?
H20D C206 H20E 109.5 . . ?
N29 C206 H20F 109.5 . . ?
H20D C206 H20F 109.5 . . ?
H20E C206 H20F 109.5 . . ?
O40 C202 N28 127.7(8) . . ?
O40 C202 H202 116.2 . . ?
N28 C202 H202 116.2 . . ?
N27 C201 H20G 109.5 . . ?
N27 C201 H20H 109.5 . . ?
H20G C201 H20H 109.5 . . ?
N27 C201 H20I 109.5 . . ?
H20G C201 H20I 109.5 . . ?
H20H C201 H20I 109.5 . . ?
O4 C20 N3 120.8(6) . . ?
O4 C20 C18 121.1(7) . . ?
N3 C20 C18 118.1(5) . . ?
C112 C113 C114 118.9(5) . . ?
C112 C113 H113 120.5 . . ?
C114 C113 H113 120.5 . . ?
C123 C124 H8 109.5 . . ?
C123 C124 H12E 109.5 . . ?
H8 C124 H12E 109.5 . . ?
C123 C124 H12F 109.5 . . ?
H8 C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
C16 C15 C14 120.6(6) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C109 C111 C112 119.2(5) . . ?
C109 C111 H111 120.4 . . ?
C112 C111 H111 120.4 . . ?
C15 C16 C17 120.4(8) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
N27 C200 H20J 109.5 . . ?
N27 C200 H20K 109.5 . . ?
H20J C200 H20K 109.5 . . ?
N27 C200 H20L 109.5 . . ?
H20J C200 H20L 109.5 . . ?
H20K C200 H20L 109.5 . . ?
C18 C17 C16 120.2(6) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
N30 C210 H21B 109.5 . . ?
N30 C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
N30 C210 H21D 109.5 . . ?
H21B C210 H21D 109.5 . . ?
H21C C210 H21D 109.5 . . ?
N26 C198 H19J 109.5 . . ?
N26 C198 H19K 109.5 . . ?
H19J C198 H19K 109.5 . . ?
N26 C198 H19L 109.5 . . ?
H19J C198 H19L 109.5 . . ?
H19K C198 H19L 109.5 . . ?
N25 C195 H19M 109.5 . . ?
N25 C195 H19N 109.5 . . ?
H19M C195 H19N 109.5 . . ?
N25 C195 H19O 109.5 . . ?
H19M C195 H19O 109.5 . . ?
H19N C195 H19O 109.5 . . ?
O43 C211 N31 122.6(8) . . ?
O43 C211 H211 118.7 . . ?
N31 C211 H211 118.7 . . ?
C40 C41 C42 112.9(9) . . ?
C40 C41 C43 110.1(7) . . ?
C42 C41 C43 108.9(9) . . ?
O22 C115 N15 121.8(6) . . ?
O22 C115 C114 123.5(6) . . ?
N15 C115 C114 114.6(6) . . ?
O44 C084 N32 128.1(15) . . ?
O44 C084 H084 115.9 . . ?
N32 C084 H084 115.9 . . ?
N25 C194 H19P 109.5 . . ?
N25 C194 H19Q 109.5 . . ?
H19P C194 H19Q 109.5 . . ?
N25 C194 H19R 109.5 . . ?
H19P C194 H19R 109.5 . . ?
H19Q C194 H19R 109.5 . . ?
N28 C203 H20M 109.5 . . ?
N28 C203 H20N 109.5 . . ?
H20M C203 H20N 109.5 . . ?
N28 C203 H20O 109.5 . . ?
H20M C203 H20O 109.5 . . ?
H20N C203 H20O 109.5 . . ?
C084 N32 C08Q 132.3(19) . . ?
C084 N32 C300 120.4(15) . . ?
C08Q N32 C300 106.6(14) . . ?
C113 C112 C111 122.2(6) . . ?
C113 C112 H112 118.9 . . ?
C111 C112 H112 118.9 . . ?
N28 C204 H20P 109.5 . . ?
N28 C204 H20Q 109.5 . . ?
H20P C204 H20Q 109.5 . . ?
N28 C204 H20R 109.5 . . ?
H20P C204 H20R 109.5 . . ?
H20Q C204 H20R 109.5 . . ?
N30 C209 H20S 109.5 . . ?
N30 C209 H20T 109.5 . . ?
H20S C209 H20T 109.5 . . ?
N30 C209 H20U 109.5 . . ?
H20S C209 H20U 109.5 . . ?
H20T C209 H20U 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N31 C212 H21E 109.5 . . ?
N31 C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
N31 C212 H21G 109.5 . . ?
H21E C212 H21G 109.5 . . ?
H21F C212 H21G 109.5 . . ?
N32 C08Q H08A 109.5 . . ?
N32 C08Q H08B 109.5 . . ?
H08A C08Q H08B 109.5 . . ?
N32 C08Q H08C 109.5 . . ?
H08A C08Q H08C 109.5 . . ?
H08B C08Q H08C 109.5 . . ?
N31 C213 H21H 109.5 . . ?
N31 C213 H21I 109.5 . . ?
H21H C213 H21I 109.5 . . ?
N31 C213 H21J 109.5 . . ?
H21H C213 H21J 109.5 . . ?
H21I C213 H21J 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N32 C300 H30A 109.7 . . ?
N32 C300 H30B 109.4 . . ?
H30A C300 H30B 109.5 . . ?
N32 C300 H30C 109.3 . . ?
H30A C300 H30C 109.5 . . ?
H30B C300 H30C 109.5 . . ?

_refine_diff_density_max         0.507
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.062



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HPOC-102
_database_code_depnum_ccdc_archive 'CCDC 2097227'
loop_
_audit_author_name
_audit_author_address
'Kongzhao Su'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-07-18 deposited with the CCDC.	2021-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C136 H194 N24 O32'
_chemical_formula_weight         2677.14

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   15.5943(8)
_cell_length_b                   18.0748(9)
_cell_length_c                   19.3687(8)
_cell_angle_alpha                114.995(5)
_cell_angle_beta                 95.009(4)
_cell_angle_gamma                112.025(5)
_cell_volume                     4386.3(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8188
_cell_measurement_theta_min      4.7250
_cell_measurement_theta_max      72.0320

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.013
_exptl_crystal_F_000             1434
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.598
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.35041
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            28900
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.816
_diffrn_reflns_theta_max         72.302
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             16575
_reflns_number_gt                12674
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16575
_refine_ls_number_parameters     880
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.1067
_refine_ls_wR_factor_ref         0.3326
_refine_ls_wR_factor_gt          0.3005
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_restrained_S_all      1.264
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
O5 O 0.30180(15) 0.50177(14) 0.78728(12) 0.0292(4) Uani 1 1 d . . . . .
H5AA H 0.259544 0.451556 0.746277 0.035 Uiso 1 1 d R U . . .
O7 O 0.69762(16) 0.41490(14) 0.78139(13) 0.0326(5) Uani 1 1 d . . . . .
H7AA H 0.703667 0.376407 0.739364 0.039 Uiso 1 1 d R U . . .
O3A O 0.42935(16) 0.08074(15) 0.19796(13) 0.0322(5) Uani 1 1 d . . . . .
H3AA H 0.467295 0.085367 0.236209 0.039 Uiso 1 1 d R U . . .
O1 O 0.02712(16) 0.17063(16) 0.20908(14) 0.0344(5) Uani 1 1 d . . . . .
H1AA H 0.013955 0.165429 0.249503 0.041 Uiso 1 1 d R U . . .
O6 O 0.51031(16) 0.36420(15) 0.77941(13) 0.0353(5) Uani 1 1 d . . . . .
H6AA H 0.562917 0.364702 0.797682 0.042 Uiso 1 1 d R U . . .
O2 O 0.25329(16) 0.05432(16) 0.21689(13) 0.0340(5) Uani 1 1 d . . . . .
H2AA H 0.293683 0.035495 0.198230 0.041 Uiso 1 1 d R U . . .
O13 O -0.27223(18) -0.18987(16) 0.05707(13) 0.0384(5) Uani 1 1 d . . . . .
O11 O -0.07076(18) 0.15387(17) 0.38609(15) 0.0390(5) Uani 1 1 d . . . . .
O4 O 0.68390(16) 0.34329(16) 0.21550(15) 0.0384(5) Uani 1 1 d . . . . .
H4AA H 0.708494 0.382092 0.199431 0.046 Uiso 1 1 d R U . . .
O8 O 0.94209(18) 0.66319(16) 0.77268(14) 0.0401(5) Uani 1 1 d . . . . .
H8AA H 0.979933 0.720589 0.791885 0.048 Uiso 1 1 d R U . . .
O12 O 0.06920(18) 0.27344(16) 0.59658(15) 0.0412(6) Uani 1 1 d . . . . .
O17 O 0.27853(19) 0.12591(18) 0.60633(15) 0.0439(6) Uani 1 1 d . . . . .
O18 O 0.1018(2) -0.03283(19) 0.36683(16) 0.0469(6) Uani 1 1 d . . . . .
O10 O 0.54354(19) 0.05606(18) 0.36001(15) 0.0438(6) Uani 1 1 d . . . . .
N3 N 0.19289(19) 0.24345(17) 0.62414(15) 0.0314(5) Uani 1 1 d . . . . .
H3 H 0.213271 0.202678 0.610413 0.038 Uiso 1 1 calc R U . . .
N4 N 0.25362(19) 0.33195(17) 0.68461(14) 0.0298(5) Uani 1 1 d . . . . .
O9 O 0.6856(2) 0.20494(18) 0.58506(16) 0.0522(7) Uani 1 1 d . . . . .
N2 N 0.04891(19) 0.11148(19) 0.37795(15) 0.0305(5) Uani 1 1 d . . . . .
H2 H 0.086083 0.096551 0.398750 0.037 Uiso 1 1 calc R U . . .
N5 N 0.59494(19) 0.16542(18) 0.29689(15) 0.0303(5) Uani 1 1 d . . . . .
N6 N 0.6611(2) 0.16993(19) 0.35134(16) 0.0321(5) Uani 1 1 d . . . . .
H6 H 0.720763 0.210050 0.368287 0.039 Uiso 1 1 calc R U . . .
N8 N 0.7806(2) 0.39251(19) 0.67044(16) 0.0345(6) Uani 1 1 d . . . . .
N1 N 0.0612(2) 0.1240(2) 0.31299(15) 0.0332(6) Uani 1 1 d . . . . .
N13 N 0.3968(2) 0.0988(2) 0.55652(18) 0.0415(6) Uani 1 1 d . . . . .
N7 N 0.7958(2) 0.3405(2) 0.60139(16) 0.0367(6) Uani 1 1 d . . . . .
H7 H 0.836412 0.367147 0.581970 0.044 Uiso 1 1 calc R U . . .
C46 C 0.1026(2) 0.2200(2) 0.58645(16) 0.0286(6) Uani 1 1 d . . . . .
C19 C 0.5432(2) 0.59501(19) 0.91470(16) 0.0254(5) Uani 1 1 d . . . . .
H19 H 0.589195 0.649921 0.958299 0.030 Uiso 1 1 calc R U . . .
C1 C 0.1429(2) 0.1134(2) 0.21362(17) 0.0280(6) Uani 1 1 d . . . . .
C4 C 0.1800(2) 0.12710(19) 0.08176(16) 0.0255(6) Uani 1 1 d . . . . .
H4 H 0.193761 0.133095 0.038102 0.031 Uiso 1 1 calc R U . . .
C6 C 0.2100(2) 0.0868(2) 0.18007(17) 0.0269(6) Uani 1 1 d . . . . .
C45 C 0.3373(2) 0.3447(2) 0.71569(17) 0.0291(6) Uani 1 1 d . . . . .
H45 H 0.353813 0.297002 0.694297 0.035 Uiso 1 1 calc R U . . .
C15 C 0.3878(2) 0.5080(2) 0.81860(16) 0.0259(6) Uani 1 1 d . . . . .
N14 N 0.1705(3) -0.1255(2) 0.30863(18) 0.0453(7) Uani 1 1 d . . . . .
C49 C -0.0231(2) 0.12337(19) 0.40784(16) 0.0263(6) Uani 1 1 d . . . . .
C20 C 0.6629(2) 0.52991(19) 0.91687(16) 0.0259(6) Uani 1 1 d . . . . .
H20 H 0.652584 0.467373 0.901160 0.031 Uiso 1 1 calc R U . . .
C3 C 0.1135(2) 0.15513(19) 0.11259(16) 0.0249(5) Uani 1 1 d . . . . .
C16 C 0.4074(2) 0.43208(19) 0.78365(16) 0.0262(6) Uani 1 1 d . . . . .
C25 C 0.8673(2) 0.69738(19) 0.87948(16) 0.0249(5) Uani 1 1 d . . . . .
C21 C 0.7385(2) 0.56704(19) 0.87980(16) 0.0252(5) Uani 1 1 d . . . . .
C5 C 0.2271(2) 0.09067(19) 0.11215(17) 0.0254(5) Uani 1 1 d . . . . .
C14 C 0.4550(2) 0.59003(19) 0.88512(16) 0.0259(6) Uani 1 1 d . . . . .
C2 C 0.0940(2) 0.1454(2) 0.17845(17) 0.0283(6) Uani 1 1 d . . . . .
C47 C 0.0440(2) 0.11680(19) 0.53085(16) 0.0266(6) Uani 1 1 d . . . . .
H47A H 0.085274 0.093326 0.504015 0.032 Uiso 1 1 calc R U . . .
H47B H 0.022306 0.087213 0.562109 0.032 Uiso 1 1 calc R U . . .
C18 C 0.5659(2) 0.52196(19) 0.88234(16) 0.0255(5) Uani 1 1 d . . . . .
C48 C -0.0431(2) 0.0927(2) 0.46899(16) 0.0261(6) Uani 1 1 d . . . . .
H48A H -0.081938 0.026552 0.440758 0.031 Uiso 1 1 calc R U . . .
H48B H -0.082014 0.119055 0.496743 0.031 Uiso 1 1 calc R U . . .
C26 C 0.7963(2) 0.66083(19) 0.91067(15) 0.0232(5) Uani 1 1 d . . . . .
H26 H 0.786655 0.701368 0.954777 0.028 Uiso 1 1 calc R U . . .
C31 C 0.9331(2) 0.80096(19) 0.91920(16) 0.0251(6) Uani 1 1 d . . . . .
H31 H 0.992394 0.808875 0.903231 0.030 Uiso 1 1 calc R U . . .
C24 C 0.8768(2) 0.6360(2) 0.81052(17) 0.0291(6) Uani 1 1 d . . . . .
C9 C 0.4352(2) 0.19634(19) 0.08299(16) 0.0256(6) Uani 1 1 d . . . . .
H9 H 0.393272 0.191336 0.042208 0.031 Uiso 1 1 calc R U . . .
C7 C 0.2963(2) 0.05770(19) 0.07373(16) 0.0260(6) Uani 1 1 d . . . . .
H7A H 0.295339 0.010331 0.086322 0.031 Uiso 1 1 calc R U . . .
C40 C 0.4323(2) 0.67084(19) 0.92129(17) 0.0259(6) Uani 1 1 d . . . . .
H40 H 0.361656 0.645722 0.906474 0.031 Uiso 1 1 calc R U . . .
C10 C 0.5302(2) 0.26626(19) 0.11389(17) 0.0257(6) Uani 1 1 d . . . . .
C13 C 0.4625(2) 0.1432(2) 0.17184(17) 0.0275(6) Uani 1 1 d . . . . .
C22 C 0.7527(2) 0.5074(2) 0.81251(17) 0.0264(6) Uani 1 1 d . . . . .
C17 C 0.4965(2) 0.4405(2) 0.81581(16) 0.0273(6) Uani 1 1 d . . . . .
C50 C 0.1266(2) 0.1067(2) 0.28442(18) 0.0304(6) Uani 1 1 d . . . . .
H50 H 0.163917 0.089665 0.308769 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3999(2) 0.13369(19) 0.11000(17) 0.0261(6) Uani 1 1 d . . . . .
C35 C 0.6969(2) 0.58373(19) 1.00845(16) 0.0260(6) Uani 1 1 d . . . . .
H35A H 0.709114 0.646544 1.026036 0.031 Uiso 1 1 calc R U . . .
H35B H 0.645064 0.557277 1.027976 0.031 Uiso 1 1 calc R U . . .
C34 C 0.7877(2) 0.5845(2) 1.04561(18) 0.0305(6) Uani 1 1 d . . . . .
H34 H 0.838458 0.608202 1.023191 0.037 Uiso 1 1 calc R U . . .
C12 C 0.5579(2) 0.2142(2) 0.20769(17) 0.0277(6) Uani 1 1 d . . . . .
C30 C 0.9631(2) 0.8474(2) 1.01077(17) 0.0274(6) Uani 1 1 d . . . . .
H30A H 1.008544 0.911485 1.032368 0.033 Uiso 1 1 calc R U . . .
H30B H 0.906373 0.845241 1.028488 0.033 Uiso 1 1 calc R U . . .
C23 C 0.8199(2) 0.5404(2) 0.77584(17) 0.0289(6) Uani 1 1 d . . . . .
C51 C 0.6249(2) 0.2229(2) 0.27105(18) 0.0296(6) Uani 1 1 d . . . . .
H51 H 0.688285 0.269257 0.292671 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5897(2) 0.2759(2) 0.17809(18) 0.0277(6) Uani 1 1 d . . . . .
C29 C 1.0094(2) 0.8044(2) 1.04502(17) 0.0290(6) Uani 1 1 d . . . . .
H29 H 0.963579 0.739345 1.021689 0.035 Uiso 1 1 calc R U . . .
C39 C 0.4696(2) 0.7240(2) 1.01372(17) 0.0284(6) Uani 1 1 d . . . . .
H39A H 0.445846 0.680501 1.032702 0.034 Uiso 1 1 calc R U . . .
H39B H 0.539621 0.751040 1.029680 0.034 Uiso 1 1 calc R U . . .
C56 C 0.8311(2) 0.4798(2) 0.70314(18) 0.0337(7) Uani 1 1 d . . . . .
H56 H 0.875298 0.504306 0.679967 0.040 Uiso 1 1 calc R U . . .
C71 C 0.3100(3) 0.0954(2) 0.5505(2) 0.0399(7) Uani 1 1 d . . . . .
H71 H 0.269291 0.067317 0.499449 0.048 Uiso 1 1 calc R U . . .
C38 C 0.4401(2) 0.8003(2) 1.0551(2) 0.0359(7) Uani 1 1 d . . . . .
H38 H 0.459261 0.841159 1.032367 0.043 Uiso 1 1 calc R U . . .
C52 C 0.6291(2) 0.1084(2) 0.37806(17) 0.0317(6) Uani 1 1 d . . . . .
C55 C 0.7472(2) 0.2474(2) 0.56352(17) 0.0325(6) Uani 1 1 d . . . . .
C44 C 0.2616(2) 0.0110(2) -0.01824(17) 0.0318(6) Uani 1 1 d . . . . .
H44A H 0.197146 -0.039329 -0.036908 0.038 Uiso 1 1 calc R U . . .
H44B H 0.256193 0.055058 -0.032157 0.038 Uiso 1 1 calc R U . . .
N9 N -0.2368(3) -0.1470(3) 0.18864(19) 0.0649(11) Uani 1 1 d . . . . .
C74 C 0.1645(3) -0.0468(3) 0.3381(2) 0.0408(7) Uani 1 1 d . . . . .
H74 H 0.212445 0.001875 0.336678 0.049 Uiso 1 1 calc R U . . .
C54 C 0.7845(3) 0.2038(3) 0.49530(18) 0.0400(8) Uani 1 1 d . . . . .
H54A H 0.839294 0.198185 0.515961 0.048 Uiso 1 1 calc R U . . .
H54B H 0.807061 0.243920 0.472845 0.048 Uiso 1 1 calc R U . . .
C27 C 1.0277(3) 0.8490(3) 1.1350(2) 0.0424(8) Uani 1 1 d . . . . .
H27A H 1.077680 0.911113 1.159783 0.064 Uiso 1 1 calc R U . . .
H27B H 1.047645 0.815346 1.154409 0.064 Uiso 1 1 calc R U . . .
H27C H 0.969381 0.848590 1.147535 0.064 Uiso 1 1 calc R U . . .
N11 N 1.0821(3) 0.5414(3) 0.7497(3) 0.0644(10) Uani 1 1 d . . . . .
C32 C 0.8230(3) 0.6483(2) 1.1353(2) 0.0414(8) Uani 1 1 d . . . . .
H32A H 0.773717 0.627406 1.158539 0.062 Uiso 1 1 calc R U . . .
H32B H 0.837099 0.709333 1.146522 0.062 Uiso 1 1 calc R U . . .
H32C H 0.880516 0.648237 1.157519 0.062 Uiso 1 1 calc R U . . .
C33 C 0.7723(3) 0.4883(2) 1.0270(2) 0.0418(8) Uani 1 1 d . . . . .
H33A H 0.828743 0.492897 1.056300 0.063 Uiso 1 1 calc R U . . .
H33B H 0.761333 0.451514 0.970983 0.063 Uiso 1 1 calc R U . . .
H33C H 0.717250 0.460396 1.042112 0.063 Uiso 1 1 calc R U . . .
C53 C 0.7087(3) 0.1098(2) 0.42962(18) 0.0391(8) Uani 1 1 d . . . . .
H53A H 0.741229 0.080274 0.395525 0.047 Uiso 1 1 calc R U . . .
H53B H 0.679355 0.073186 0.453867 0.047 Uiso 1 1 calc R U . . .
H53 H 0.711254 0.056254 0.421644 0.047 Uiso 1 1 calc R U . . .
C28 C 1.1030(3) 0.8101(3) 1.0247(2) 0.0417(8) Uani 1 1 d . . . . .
H28A H 1.088959 0.772273 0.968365 0.063 Uiso 1 1 calc R U . . .
H28B H 1.133258 0.789079 1.052587 0.063 Uiso 1 1 calc R U . . .
H28C H 1.145816 0.872520 1.040357 0.063 Uiso 1 1 calc R U . . .
C57 C -0.2229(3) -0.1389(3) 0.1251(2) 0.0508(9) Uani 1 1 d . . . . .
H57 H -0.168172 -0.087261 0.134378 0.061 Uiso 1 1 calc R U . . .
C70 C 0.4653(3) 0.1402(3) 0.6335(3) 0.0503(9) Uani 1 1 d . . . . .
H70A H 0.447648 0.180144 0.674021 0.075 Uiso 1 1 calc R U . . .
H70B H 0.529043 0.174867 0.632903 0.075 Uiso 1 1 calc R U . . .
H70C H 0.464594 0.092955 0.644517 0.075 Uiso 1 1 calc R U . . .
C36 C 0.4938(4) 0.8564(3) 1.1437(2) 0.0615(12) Uani 1 1 d . . . . .
H36A H 0.474231 0.903246 1.169367 0.092 Uiso 1 1 calc R U . . .
H36B H 0.562152 0.884277 1.151077 0.092 Uiso 1 1 calc R U . . .
H36C H 0.478753 0.816910 1.166689 0.092 Uiso 1 1 calc R U . . .
C37 C 0.3321(3) 0.7642(3) 1.0437(3) 0.0551(10) Uani 1 1 d . . . . .
H37A H 0.311695 0.723802 1.065512 0.083 Uiso 1 1 calc R U . . .
H37B H 0.298376 0.731269 0.987924 0.083 Uiso 1 1 calc R U . . .
H37C H 0.317880 0.814623 1.070560 0.083 Uiso 1 1 calc R U . . .
C69 C 0.4247(4) 0.0579(4) 0.4862(3) 0.0634(12) Uani 1 1 d . . . . .
H69A H 0.429515 0.004897 0.482070 0.095 Uiso 1 1 calc R U . . .
H69B H 0.486138 0.101667 0.489841 0.095 Uiso 1 1 calc R U . . .
H69C H 0.376871 0.040069 0.439919 0.095 Uiso 1 1 calc R U . . .
C72 C 0.2464(4) -0.1365(4) 0.2749(3) 0.0647(12) Uani 1 1 d . . . . .
H72A H 0.285794 -0.081855 0.273673 0.097 Uiso 1 1 calc R U . . .
H72B H 0.218513 -0.187716 0.221662 0.097 Uiso 1 1 calc R U . . .
H72C H 0.285617 -0.147428 0.306815 0.097 Uiso 1 1 calc R U . . .
C73 C 0.0967(4) -0.2059(3) 0.3058(3) 0.0587(11) Uani 1 1 d . . . . .
H73A H 0.058826 -0.187902 0.339833 0.088 Uiso 1 1 d R U . . .
H73B H 0.127038 -0.234780 0.323572 0.088 Uiso 1 1 d R U . . .
H73C H 0.055588 -0.248306 0.252105 0.088 Uiso 1 1 d R U . . .
C43 C 0.3239(3) -0.0260(3) -0.0632(3) 0.0541(10) Uani 1 1 d . . . . .
H43 H 0.387369 0.026000 -0.047096 0.065 Uiso 1 1 calc R U . . .
C58 C -0.3236(3) -0.2245(3) 0.1809(3) 0.0548(10) Uani 1 1 d . . . . .
H58A H -0.365593 -0.259196 0.127387 0.082 Uiso 1 1 calc R U . . .
H58B H -0.357025 -0.201419 0.217271 0.082 Uiso 1 1 calc R U . . .
H58C H -0.304478 -0.263391 0.193093 0.082 Uiso 1 1 calc R U . . .
O15 O 1.0792(4) 0.5729(4) 0.6494(3) 0.1075(16) Uani 1 1 d . . . . .
C63 C 1.0447(5) 0.4480(4) 0.7220(5) 0.111(3) Uani 1 1 d . . . . .
H63A H 0.986484 0.415835 0.678878 0.167 Uiso 1 1 calc R U . . .
H63B H 1.030441 0.435640 0.764385 0.167 Uiso 1 1 calc R U . . .
H63C H 1.091234 0.427714 0.703643 0.167 Uiso 1 1 calc R U . . .
C41 C 0.2793(5) -0.0685(5) -0.1536(3) 0.0826(18) Uani 1 1 d . . . . .
H41A H 0.227066 -0.128797 -0.174071 0.124 Uiso 1 1 calc R U . . .
H41B H 0.327900 -0.072491 -0.180230 0.124 Uiso 1 1 calc R U . . .
H41C H 0.255373 -0.030650 -0.162778 0.124 Uiso 1 1 calc R U . . .
C64 C 1.1103(5) 0.5974(5) 0.8322(5) 0.103(3) Uani 1 1 d . . . . .
H64A H 1.054132 0.587070 0.850873 0.154 Uiso 1 1 calc R U . . .
H64B H 1.143072 0.660534 0.845524 0.154 Uiso 1 1 calc R U . . .
H64C H 1.153034 0.583047 0.857072 0.154 Uiso 1 1 calc R U . . .
C42 C 0.3392(6) -0.0930(5) -0.0443(4) 0.0822(17) Uani 1 1 d . . . . .
H42A H 0.372581 -0.063009 0.011320 0.123 Uiso 1 1 calc R U . . .
H42B H 0.377038 -0.116074 -0.075453 0.123 Uiso 1 1 calc R U . . .
H42C H 0.277660 -0.143002 -0.056513 0.123 Uiso 1 1 calc R U . . .
C59 C -0.1695(6) -0.0900(5) 0.2665(3) 0.109(3) Uani 1 1 d . . . . .
H59A H -0.149605 -0.126476 0.281813 0.163 Uiso 1 1 calc R U . . .
H59B H -0.199608 -0.062217 0.303636 0.163 Uiso 1 1 calc R U . . .
H59C H -0.114009 -0.043010 0.266322 0.163 Uiso 1 1 calc R U . . .
C65 C 1.0991(4) 0.6003(6) 0.7194(5) 0.0882(18) Uani 1 1 d . . . . .
H65 H 1.126748 0.663123 0.754381 0.106 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O5 C15 1.367(4) . ?
O7 C22 1.369(4) . ?
O3A C13 1.374(4) . ?
O1 C2 1.373(4) . ?
O6 C17 1.368(4) . ?
O2 C6 1.371(3) . ?
O13 C57 1.201(5) . ?
O11 C49 1.218(4) . ?
O4 C11 1.376(4) . ?
O8 C24 1.368(4) . ?
O12 C46 1.215(4) . ?
O17 C71 1.227(4) . ?
O18 C74 1.220(5) . ?
O10 C52 1.221(4) . ?
N3 C46 1.345(4) . ?
N3 N4 1.384(4) . ?
N4 C45 1.280(4) . ?
O9 C55 1.214(4) . ?
N2 C49 1.353(4) . ?
N2 N1 1.386(3) . ?
N5 C51 1.291(4) . ?
N5 N6 1.362(4) . ?
N6 C52 1.367(4) . ?
N8 C56 1.284(4) . ?
N8 N7 1.375(4) . ?
N1 C50 1.278(4) . ?
N13 C71 1.324(5) . ?
N13 C69 1.443(5) . ?
N13 C70 1.450(5) . ?
N7 C55 1.360(4) . ?
C46 C47 1.525(4) . ?
C19 C14 1.397(4) . ?
C19 C18 1.398(4) . ?
C1 C2 1.397(4) . ?
C1 C6 1.406(4) . ?
C1 C50 1.463(4) . ?
C4 C3 1.391(4) . ?
C4 C5 1.391(4) . ?
C6 C5 1.390(4) . ?
C45 C16 1.455(4) . ?
C15 C14 1.393(4) . ?
C15 C16 1.413(4) . ?
N14 C74 1.335(5) . ?
N14 C72 1.439(6) . ?
N14 C73 1.452(6) . ?
C49 C48 1.516(4) . ?
C20 C21 1.522(4) . ?
C20 C18 1.528(4) . ?
C20 C35 1.538(4) . ?
C3 C2 1.402(4) . ?
C3 C31 1.517(4) 2_666 ?
C16 C17 1.398(4) . ?
C25 C26 1.391(4) . ?
C25 C24 1.393(4) . ?
C25 C31 1.534(4) . ?
C21 C26 1.395(4) . ?
C21 C22 1.397(4) . ?
C5 C7 1.523(4) . ?
C14 C40 1.522(4) . ?
C47 C48 1.517(4) . ?
C18 C17 1.400(4) . ?
C31 C30 1.540(4) . ?
C24 C23 1.411(4) . ?
C9 C8 1.394(4) . ?
C9 C10 1.397(4) . ?
C7 C8 1.521(4) . ?
C7 C44 1.548(4) . ?
C40 C10 1.524(4) 2_666 ?
C40 C39 1.553(4) . ?
C10 C11 1.390(4) . ?
C13 C8 1.383(4) . ?
C13 C12 1.406(4) . ?
C22 C23 1.407(4) . ?
C35 C34 1.524(4) . ?
C34 C32 1.522(4) . ?
C34 C33 1.534(5) . ?
C12 C11 1.412(4) . ?
C12 C51 1.452(4) . ?
C30 C29 1.530(4) . ?
C23 C56 1.448(4) . ?
C29 C28 1.523(5) . ?
C29 C27 1.524(4) . ?
C39 C38 1.537(4) . ?
C38 C37 1.516(5) . ?
C38 C36 1.522(5) . ?
C52 C53 1.510(4) . ?
C55 C54 1.517(4) . ?
C44 C43 1.514(5) . ?
N9 C57 1.326(6) . ?
N9 C59 1.426(6) . ?
N9 C58 1.478(6) . ?
C54 C53 1.519(5) . ?
N11 C65 1.376(8) . ?
N11 C63 1.385(8) . ?
N11 C64 1.397(9) . ?
C43 C42 1.496(7) . ?
C43 C41 1.546(7) . ?
O15 C65 1.194(8) . ?

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
C46 N3 N4 121.2(3) . . ?
C45 N4 N3 114.7(3) . . ?
C49 N2 N1 118.3(2) . . ?
C51 N5 N6 117.9(3) . . ?
N5 N6 C52 117.6(3) . . ?
C56 N8 N7 116.3(3) . . ?
C50 N1 N2 115.6(3) . . ?
C71 N13 C69 120.8(4) . . ?
C71 N13 C70 121.3(3) . . ?
C69 N13 C70 117.9(3) . . ?
C55 N7 N8 120.5(3) . . ?
O12 C46 N3 124.8(3) . . ?
O12 C46 C47 123.0(3) . . ?
N3 C46 C47 112.1(3) . . ?
C14 C19 C18 123.6(3) . . ?
C2 C1 C6 119.2(3) . . ?
C2 C1 C50 122.0(3) . . ?
C6 C1 C50 118.8(3) . . ?
C3 C4 C5 124.1(3) . . ?
O2 C6 C5 123.2(3) . . ?
O2 C6 C1 115.7(2) . . ?
C5 C6 C1 121.1(3) . . ?
N4 C45 C16 121.7(3) . . ?
O5 C15 C14 118.7(3) . . ?
O5 C15 C16 120.1(3) . . ?
C14 C15 C16 121.2(3) . . ?
C74 N14 C72 122.5(4) . . ?
C74 N14 C73 120.7(4) . . ?
C72 N14 C73 116.8(4) . . ?
O11 C49 N2 123.2(3) . . ?
O11 C49 C48 121.7(3) . . ?
N2 C49 C48 115.1(2) . . ?
C21 C20 C18 111.0(2) . . ?
C21 C20 C35 113.1(2) . . ?
C18 C20 C35 112.5(2) . . ?
C4 C3 C2 116.8(3) . . ?
C4 C3 C31 122.9(2) . 2_666 ?
C2 C3 C31 120.3(3) . 2_666 ?
C17 C16 C15 119.1(3) . . ?
C17 C16 C45 118.6(3) . . ?
C15 C16 C45 122.3(3) . . ?
C26 C25 C24 117.3(3) . . ?
C26 C25 C31 121.6(2) . . ?
C24 C25 C31 121.1(3) . . ?
C26 C21 C22 117.1(3) . . ?
C26 C21 C20 122.3(2) . . ?
C22 C21 C20 120.6(3) . . ?
C6 C5 C4 117.4(3) . . ?
C6 C5 C7 121.0(3) . . ?
C4 C5 C7 121.6(2) . . ?
C15 C14 C19 117.4(3) . . ?
C15 C14 C40 120.1(3) . . ?
C19 C14 C40 122.5(2) . . ?
O1 C2 C1 120.6(3) . . ?
O1 C2 C3 118.1(3) . . ?
C1 C2 C3 121.3(3) . . ?
C48 C47 C46 112.3(2) . . ?
C19 C18 C17 117.4(3) . . ?
C19 C18 C20 122.0(2) . . ?
C17 C18 C20 120.6(3) . . ?
C49 C48 C47 116.9(2) . . ?
C25 C26 C21 124.0(3) . . ?
C3 C31 C25 110.3(2) 2_666 . ?
C3 C31 C30 113.1(2) 2_666 . ?
C25 C31 C30 112.4(2) . . ?
O8 C24 C25 123.2(3) . . ?
O8 C24 C23 115.4(3) . . ?
C25 C24 C23 121.4(3) . . ?
C8 C9 C10 123.5(3) . . ?
C8 C7 C5 111.7(2) . . ?
C8 C7 C44 113.2(2) . . ?
C5 C7 C44 112.0(2) . . ?
C14 C40 C10 111.0(2) . 2_666 ?
C14 C40 C39 112.2(2) . . ?
C10 C40 C39 112.0(2) 2_666 . ?
C11 C10 C9 117.1(3) . . ?
C11 C10 C40 121.1(3) . 2_666 ?
C9 C10 C40 121.8(3) . 2_666 ?
O3A C13 C8 118.2(3) . . ?
O3A C13 C12 120.0(3) . . ?
C8 C13 C12 121.8(3) . . ?
O7 C22 C21 118.4(3) . . ?
O7 C22 C23 120.2(3) . . ?
C21 C22 C23 121.4(3) . . ?
O6 C17 C16 116.0(2) . . ?
O6 C17 C18 122.7(3) . . ?
C16 C17 C18 121.3(3) . . ?
N1 C50 C1 120.4(3) . . ?
C13 C8 C9 117.6(3) . . ?
C13 C8 C7 120.7(3) . . ?
C9 C8 C7 121.7(3) . . ?
C34 C35 C20 114.2(2) . . ?
C32 C34 C35 110.7(3) . . ?
C32 C34 C33 109.9(3) . . ?
C35 C34 C33 112.4(3) . . ?
C13 C12 C11 118.2(3) . . ?
C13 C12 C51 122.0(3) . . ?
C11 C12 C51 119.7(3) . . ?
C29 C30 C31 114.6(2) . . ?
C22 C23 C24 118.6(3) . . ?
C22 C23 C56 122.2(3) . . ?
C24 C23 C56 119.1(3) . . ?
N5 C51 C12 119.0(3) . . ?
O4 C11 C10 123.1(3) . . ?
O4 C11 C12 115.2(3) . . ?
C10 C11 C12 121.7(3) . . ?
C28 C29 C27 110.0(3) . . ?
C28 C29 C30 112.5(3) . . ?
C27 C29 C30 110.6(3) . . ?
C38 C39 C40 115.3(3) . . ?
N8 C56 C23 120.5(3) . . ?
O17 C71 N13 125.9(3) . . ?
C37 C38 C36 109.4(3) . . ?
C37 C38 C39 113.1(3) . . ?
C36 C38 C39 109.9(3) . . ?
O10 C52 N6 122.2(3) . . ?
O10 C52 C53 123.6(3) . . ?
N6 C52 C53 114.2(3) . . ?
O9 C55 N7 123.6(3) . . ?
O9 C55 C54 124.5(3) . . ?
N7 C55 C54 111.7(3) . . ?
C43 C44 C7 116.8(3) . . ?
C57 N9 C59 125.3(5) . . ?
C57 N9 C58 120.3(3) . . ?
C59 N9 C58 114.2(4) . . ?
O18 C74 N14 126.0(4) . . ?
C55 C54 C53 113.3(3) . . ?
C65 N11 C63 138.8(7) . . ?
C65 N11 C64 105.1(6) . . ?
C63 N11 C64 116.1(6) . . ?
C52 C53 C54 116.0(3) . . ?
O13 C57 N9 128.0(4) . . ?
C42 C43 C44 112.5(4) . . ?
C42 C43 C41 111.4(4) . . ?
C44 C43 C41 109.7(4) . . ?
O15 C65 N11 121.6(8) . . ?

_refine_diff_density_max         2.043
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.135



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HPOC-103
_database_code_depnum_ccdc_archive 'CCDC 2097228'
loop_
_audit_author_name
_audit_author_address
'Kongzhao Su'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-07-18 deposited with the CCDC.	2021-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C152 H228 N28 O36'
_chemical_formula_weight         3023.61

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   17.5086(10)
_cell_length_b                   17.6121(9)
_cell_length_c                   19.7087(11)
_cell_angle_alpha                95.171(4)
_cell_angle_beta                 107.534(5)
_cell_angle_gamma                119.643(6)
_cell_volume                     4822.4(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7765
_cell_measurement_theta_min      4.3830
_cell_measurement_theta_max      68.1710

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.614
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.80884
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            33627
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.077
_diffrn_reflns_theta_max         69.292
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             17278
_reflns_number_gt                11983
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0005(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         17278
_refine_ls_number_parameters     1003
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.1175
_refine_ls_wR_factor_ref         0.3932
_refine_ls_wR_factor_gt          0.3635
_refine_ls_goodness_of_fit_ref   1.421
_refine_ls_restrained_S_all      1.421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O5A O 0.7714(2) 0.4208(2) 0.08452(17) 0.0359(7) Uani 1 1 d . . . . .
H5AA H 0.827137 0.470477 0.099791 0.043 Uiso 1 1 d R U . . .
O3A O 0.6533(2) 0.0288(2) 0.20293(19) 0.0394(7) Uani 1 1 d . . . . .
H3AA H 0.708417 0.035768 0.220440 0.047 Uiso 1 1 d R U . . .
O1A O 0.4599(2) 0.1509(2) 0.41792(17) 0.0386(7) Uani 1 1 d . . . . .
H1AA H 0.490628 0.149333 0.460463 0.046 Uiso 1 1 d R U . . .
O7A O 0.5742(2) 0.53921(19) 0.29742(17) 0.0362(7) Uani 1 1 d . . . . .
H7AA H 0.606594 0.581564 0.338951 0.043 Uiso 1 1 d R U . . .
O2A O 0.5733(2) 0.0022(2) 0.30381(18) 0.0406(7) Uani 1 1 d . . . . .
H2AA H 0.576188 -0.022375 0.265749 0.049 Uiso 1 1 d R U . . .
O4A O 0.7801(2) 0.2747(2) 0.09971(18) 0.0414(8) Uani 1 1 d . . . . .
H4AA H 0.775179 0.310271 0.074065 0.050 Uiso 1 1 d R U . . .
O6A O 0.6711(2) 0.57591(19) 0.20822(19) 0.0398(7) Uani 1 1 d . . . . .
H6AA H 0.628674 0.578950 0.219360 0.048 Uiso 1 1 d R U . . .
O8A O 0.4696(3) 0.3119(2) 0.42283(18) 0.0431(8) Uani 1 1 d . . . . .
H8AA H 0.438407 0.256251 0.423832 0.052 Uiso 1 1 d R U . . .
O17 O 0.6836(3) -0.1211(2) -0.0542(2) 0.0519(9) Uani 1 1 d . . . . .
N1 N 0.5714(3) 0.1084(3) 0.4918(2) 0.0371(8) Uani 1 1 d . . . . .
O41 O 0.7947(4) 0.1243(5) 0.5762(3) 0.0980(17) Uani 1 1 d . . . . .
N5 N 0.8822(3) 0.5867(2) 0.1612(2) 0.0356(8) Uani 1 1 d . . . . .
O11 O 1.0389(3) 0.6116(2) 0.1417(2) 0.0574(10) Uani 1 1 d . . . . .
O12 O 0.7415(3) 0.7542(2) 0.4504(2) 0.0543(9) Uani 1 1 d . . . . .
O14 O 0.9533(3) 0.7970(3) 0.2678(2) 0.0596(10) Uani 1 1 d . . . . .
N2 N 0.6258(3) 0.1082(3) 0.5575(2) 0.0408(9) Uani 1 1 d . . . . .
H2 H 0.660021 0.085909 0.558604 0.049 Uiso 1 1 calc R U . . .
N6 N 0.9695(3) 0.6690(2) 0.1901(2) 0.0375(8) Uani 1 1 d . . . . .
H6 H 0.976215 0.716134 0.215139 0.045 Uiso 1 1 calc R U . . .
N7 N 0.6260(3) 0.5777(2) 0.4360(2) 0.0375(8) Uani 1 1 d . . . . .
N8 N 0.6766(3) 0.6425(3) 0.5030(2) 0.0417(9) Uani 1 1 d . . . . .
H8 H 0.671192 0.628249 0.542629 0.050 Uiso 1 1 calc R U . . .
O9 O 0.5763(3) 0.1736(3) 0.6236(2) 0.0660(11) Uani 1 1 d . . . . .
C6 C 0.4702(3) 0.0419(3) 0.2259(2) 0.0285(8) Uani 1 1 d . . . . .
O15 O 0.6517(4) 0.5519(3) 0.6111(2) 0.0697(12) Uani 1 1 d . . . . .
C19 C 0.5433(3) 0.3376(3) 0.0987(2) 0.0299(8) Uani 1 1 d . . . . .
H19 H 0.484227 0.282823 0.083579 0.036 Uiso 1 1 calc R U . . .
N3 N 0.8281(3) 0.1219(3) 0.2220(3) 0.0475(10) Uani 1 1 d . . . . .
C17 C 0.7215(3) 0.4989(3) 0.1487(2) 0.0309(9) Uani 1 1 d . . . . .
N10 N 0.9139(3) 0.8563(3) 0.3478(2) 0.0449(9) Uani 1 1 d . . . . .
C2 C 0.5193(3) 0.0766(3) 0.3606(2) 0.0308(9) Uani 1 1 d . . . . .
C8 C 0.5496(3) 0.0700(3) 0.1356(2) 0.0293(8) Uani 1 1 d . . . . .
C4 C 0.4136(3) 0.1195(3) 0.2874(2) 0.0304(9) Uani 1 1 d . . . . .
C20 C 0.5575(3) 0.4155(3) 0.1406(2) 0.0295(8) Uani 1 1 d . . . . .
C18 C 0.6482(3) 0.4958(3) 0.1661(2) 0.0305(9) Uani 1 1 d . . . . .
C3 C 0.4645(3) 0.1158(3) 0.3554(2) 0.0314(9) Uani 1 1 d . . . . .
C22 C 0.4715(3) 0.3835(3) 0.2264(2) 0.0295(8) Uani 1 1 d . . . . .
C21 C 0.4763(3) 0.4126(3) 0.1569(2) 0.0299(9) Uani 1 1 d . . . . .
H21 H 0.492493 0.475457 0.167573 0.036 Uiso 1 1 calc R U . . .
C1 C 0.5211(3) 0.0404(3) 0.2943(2) 0.0318(9) Uani 1 1 d . . . . .
C14 C 0.5936(3) 0.2520(3) 0.0302(2) 0.0294(8) Uani 1 1 d . . . . .
H14 H 0.641244 0.272981 0.008255 0.035 Uiso 1 1 calc R U . . .
C5 C 0.4197(3) 0.0837(3) 0.2249(2) 0.0296(8) Uani 1 1 d . . . . .
H5 H 0.388173 0.087777 0.179459 0.035 Uiso 1 1 calc R U . . .
C27 C 0.4155(3) 0.2642(3) 0.2891(2) 0.0310(9) Uani 1 1 d . . . . .
C9 C 0.6398(3) 0.0830(3) 0.1625(2) 0.0328(9) Uani 1 1 d . . . . .
O10 O 0.8747(4) 0.0254(3) 0.3027(3) 0.0747(13) Uani 1 1 d . . . . .
C23 C 0.4190(3) 0.2915(3) 0.2251(2) 0.0300(8) Uani 1 1 d . . . . .
H23 H 0.385091 0.246848 0.179673 0.036 Uiso 1 1 calc R U . . .
C16 C 0.7021(3) 0.4195(3) 0.1037(2) 0.0300(8) Uani 1 1 d . . . . .
C34 C 0.2860(3) -0.1224(3) 0.1009(3) 0.0360(9) Uani 1 1 d . . . . .
H34 H 0.285944 -0.096171 0.146903 0.043 Uiso 1 1 calc R U . . .
C26 C 0.4676(3) 0.3314(3) 0.3566(2) 0.0338(9) Uani 1 1 d . . . . .
C24 C 0.5220(3) 0.4486(3) 0.2952(2) 0.0323(9) Uani 1 1 d . . . . .
C12 C 0.5385(3) 0.1262(3) 0.0933(2) 0.0306(9) Uani 1 1 d . . . . .
H12 H 0.478471 0.117682 0.074183 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7008(3) 0.2074(3) 0.1084(2) 0.0326(9) Uani 1 1 d . . . . .
C41 C 0.3786(3) 0.3553(3) 0.0892(2) 0.0327(9) Uani 1 1 d . . . . .
H41A H 0.361006 0.292655 0.076426 0.039 Uiso 1 1 calc R U . . .
H41B H 0.330242 0.355478 0.103341 0.039 Uiso 1 1 calc R U . . .
C13 C 0.6107(3) 0.1936(3) 0.0779(2) 0.0289(8) Uani 1 1 d . . . . .
C45 C 0.5752(3) 0.0764(3) 0.4322(3) 0.0368(10) Uani 1 1 d . . . . .
H45 H 0.613468 0.053460 0.434929 0.044 Uiso 1 1 calc R U . . .
C15 C 0.6122(3) 0.3377(3) 0.0785(2) 0.0287(8) Uani 1 1 d . . . . .
C10 C 0.7168(3) 0.1525(3) 0.1500(2) 0.0337(9) Uani 1 1 d . . . . .
C7 C 0.4693(3) -0.0007(3) 0.1538(2) 0.0321(9) Uani 1 1 d . . . . .
H7 H 0.482228 -0.047766 0.162974 0.038 Uiso 1 1 calc R U . . .
C25 C 0.5213(3) 0.4243(3) 0.3611(2) 0.0332(9) Uani 1 1 d . . . . .
C48 C 0.8128(3) 0.1718(3) 0.1831(3) 0.0411(10) Uani 1 1 d . . . . .
H48 H 0.863104 0.219987 0.176360 0.049 Uiso 1 1 calc R U . . .
C52 C 0.8155(3) 0.5840(3) 0.1774(2) 0.0346(9) Uani 1 1 d . . . . .
H52 H 0.826958 0.635711 0.207103 0.042 Uiso 1 1 calc R U . . .
C56 C 0.5744(3) 0.4931(3) 0.4333(3) 0.0366(10) Uani 1 1 d . . . . .
H56 H 0.571038 0.476280 0.476210 0.044 Uiso 1 1 calc R U . . .
C33 C 0.3713(3) -0.0479(3) 0.0885(2) 0.0353(9) Uani 1 1 d . . . . .
H33A H 0.358775 -0.001788 0.076846 0.042 Uiso 1 1 calc R U . . .
H33B H 0.375074 -0.074827 0.045438 0.042 Uiso 1 1 calc R U . . .
C37 C 0.4951(3) 0.1984(3) -0.0343(2) 0.0330(9) Uani 1 1 d . . . . .
H37A H 0.488261 0.146376 -0.063584 0.040 Uiso 1 1 calc R U . . .
H37B H 0.446499 0.174874 -0.014000 0.040 Uiso 1 1 calc R U . . .
C46 C 0.6255(4) 0.1440(3) 0.6222(3) 0.0451(12) Uani 1 1 d . . . . .
C28 C 0.3565(3) 0.1626(3) 0.2839(2) 0.0317(9) Uani 1 1 d . . . . .
H28 H 0.342356 0.159629 0.328410 0.038 Uiso 1 1 calc R U . . .
C57 C 0.7369(3) 0.7317(3) 0.5052(3) 0.0418(11) Uani 1 1 d . . . . .
C53 C 1.0446(3) 0.6751(3) 0.1788(3) 0.0394(10) Uani 1 1 d . . . . .
H53 H 1.060953 0.656165 0.223344 0.047 Uiso 1 1 calc R U . . .
N4 N 0.9189(3) 0.1413(4) 0.2512(3) 0.0568(12) Uani 1 1 d . . . . .
H4 H 0.965211 0.186870 0.245605 0.068 Uiso 1 1 calc R U . . .
C38 C 0.4753(4) 0.2520(3) -0.0860(3) 0.0427(11) Uani 1 1 d . . . . .
H38 H 0.487449 0.306833 -0.055166 0.051 Uiso 1 1 calc R U . . .
N14 N 0.6859(4) -0.0907(4) 0.4119(3) 0.0659(14) Uani 1 1 d . . . . .
C54 C 1.1364(3) 0.7679(3) 0.2161(3) 0.0419(11) Uani 1 1 d . . . . .
H54A H 1.124142 0.809032 0.239621 0.050 Uiso 1 1 calc R U . . .
H54B H 1.159408 0.791975 0.178977 0.050 Uiso 1 1 calc R U . . .
C30 C 0.1957(3) 0.0097(3) 0.2160(3) 0.0429(11) Uani 1 1 d . . . . .
H30 H 0.229347 -0.020535 0.212898 0.052 Uiso 1 1 calc R U . . .
C29 C 0.2591(3) 0.1083(3) 0.2173(3) 0.0394(10) Uani 1 1 d . . . . .
H29A H 0.225568 0.138394 0.218294 0.047 Uiso 1 1 calc R U . . .
H29B H 0.269934 0.108895 0.171841 0.047 Uiso 1 1 calc R U . . .
C42 C 0.3780(4) 0.3892(3) 0.0203(3) 0.0413(10) Uani 1 1 d . . . . .
H42 H 0.426982 0.388779 0.006255 0.050 Uiso 1 1 calc R U . . .
N11 N 0.6243(4) 0.4713(4) 0.6933(3) 0.0670(14) Uani 1 1 d . . . . .
C35 C 0.2927(4) -0.2042(3) 0.1096(3) 0.0454(11) Uani 1 1 d . . . . .
H35A H 0.239523 -0.247794 0.119351 0.068 Uiso 1 1 calc R U . . .
H35B H 0.351586 -0.184479 0.150192 0.068 Uiso 1 1 calc R U . . .
H35C H 0.291334 -0.232022 0.064627 0.068 Uiso 1 1 calc R U . . .
C47 C 0.6928(4) 0.1427(3) 0.6898(3) 0.0478(12) Uani 1 1 d . . . . .
H47A H 0.705733 0.097379 0.675838 0.057 Uiso 1 1 calc R U . . .
H47B H 0.663414 0.126140 0.725176 0.057 Uiso 1 1 calc R U . . .
C55 C 1.2131(3) 0.7632(3) 0.2742(3) 0.0424(11) Uani 1 1 d . . . . .
H55A H 1.223980 0.720652 0.251001 0.051 Uiso 1 1 calc R U . . .
H55B H 1.190974 0.741008 0.312205 0.051 Uiso 1 1 calc R U . . .
N13 N 0.8256(4) -0.0689(5) 0.0384(3) 0.0833(19) Uani 1 1 d . . . . .
C62 C 0.9740(4) 0.8453(3) 0.3280(3) 0.0459(11) Uani 1 1 d . . . . .
H62 H 1.037296 0.876511 0.362208 0.055 Uiso 1 1 calc R U . . .
C36 C 0.1924(4) -0.1518(4) 0.0370(3) 0.0556(13) Uani 1 1 d . . . . .
H36A H 0.190137 -0.099174 0.031880 0.083 Uiso 1 1 calc R U . . .
H36B H 0.139057 -0.193956 0.047313 0.083 Uiso 1 1 calc R U . . .
H36C H 0.189388 -0.180662 -0.008313 0.083 Uiso 1 1 calc R U . . .
C39 C 0.5421(5) 0.2829(5) -0.1269(3) 0.0615(15) Uani 1 1 d . . . . .
H39A H 0.531312 0.230402 -0.158067 0.092 Uiso 1 1 calc R U . . .
H39B H 0.607537 0.319103 -0.091448 0.092 Uiso 1 1 calc R U . . .
H39C H 0.529562 0.318630 -0.157015 0.092 Uiso 1 1 calc R U . . .
C40 C 0.3712(5) 0.1972(4) -0.1402(3) 0.0620(15) Uani 1 1 d . . . . .
H40A H 0.359870 0.233175 -0.170698 0.093 Uiso 1 1 calc R U . . .
H40B H 0.330718 0.181048 -0.113245 0.093 Uiso 1 1 calc R U . . .
H40C H 0.357102 0.142784 -0.171165 0.093 Uiso 1 1 calc R U . . .
C43 C 0.4019(4) 0.4866(3) 0.0363(3) 0.0556(14) Uani 1 1 d . . . . .
H43A H 0.399224 0.505579 -0.008115 0.083 Uiso 1 1 calc R U . . .
H43B H 0.465250 0.526683 0.074504 0.083 Uiso 1 1 calc R U . . .
H43C H 0.356416 0.488927 0.052455 0.083 Uiso 1 1 calc R U . . .
C64 C 0.9443(4) 0.9179(3) 0.4190(3) 0.0501(12) Uani 1 1 d . . . . .
H64A H 1.009009 0.938698 0.449822 0.075 Uiso 1 1 calc R U . . .
H64B H 0.902852 0.886280 0.443144 0.075 Uiso 1 1 calc R U . . .
H64C H 0.941129 0.969378 0.410675 0.075 Uiso 1 1 calc R U . . .
C44 C 0.2818(4) 0.3260(4) -0.0438(3) 0.0564(14) Uani 1 1 d . . . . .
H44A H 0.234088 0.331414 -0.033710 0.085 Uiso 1 1 calc R U . . .
H44B H 0.264810 0.264181 -0.049829 0.085 Uiso 1 1 calc R U . . .
H44C H 0.285264 0.342059 -0.088504 0.085 Uiso 1 1 calc R U . . .
C49 C 0.9342(4) 0.0847(4) 0.2902(3) 0.0507(12) Uani 1 1 d . . . . .
C58 C 0.7954(4) 0.7949(4) 0.5814(3) 0.0553(13) Uani 1 1 d . . . . .
H58A H 0.766863 0.767138 0.614957 0.066 Uiso 1 1 calc R U . . .
H58B H 0.796735 0.850679 0.582245 0.066 Uiso 1 1 calc R U . . .
C71 C 0.7408(4) -0.0788(4) 0.0077(4) 0.0605(15) Uani 1 1 d . . . . .
H71 H 0.725070 -0.049819 0.037567 0.073 Uiso 1 1 calc R U . . .
C65 C 0.6630(5) 0.5482(5) 0.6742(4) 0.0603(15) Uani 1 1 d . . . . .
H65 H 0.701619 0.603001 0.711977 0.072 Uiso 1 1 calc R U . . .
C51 C 1.0992(4) 0.1821(4) 0.3917(3) 0.0544(13) Uani 1 1 d . . . . .
H51A H 1.072745 0.159582 0.427617 0.065 Uiso 1 1 calc R U . . .
H51B H 1.100012 0.237044 0.388106 0.065 Uiso 1 1 calc R U . . .
C63 C 0.8145(4) 0.8118(4) 0.2978(3) 0.0578(14) Uani 1 1 d . . . . .
H63A H 0.803255 0.856479 0.281628 0.087 Uiso 1 1 calc R U . . .
H63B H 0.774145 0.781273 0.323029 0.087 Uiso 1 1 calc R U . . .
H63C H 0.800271 0.767973 0.255403 0.087 Uiso 1 1 calc R U . . .
C31 C 0.1762(5) 0.0028(4) 0.2866(4) 0.073(2) Uani 1 1 d . . . . .
H31A H 0.149515 0.037614 0.293715 0.109 Uiso 1 1 calc R U . . .
H31B H 0.235161 0.026368 0.328591 0.109 Uiso 1 1 calc R U . . .
H31C H 0.131747 -0.059925 0.281823 0.109 Uiso 1 1 calc R U . . .
C50 C 1.0371(4) 0.1111(4) 0.3169(3) 0.0525(13) Uani 1 1 d . . . . .
H50A H 1.038586 0.057178 0.320354 0.063 Uiso 1 1 calc R U . . .
H50B H 1.062923 0.134596 0.280929 0.063 Uiso 1 1 calc R U . . .
C32 C 0.1026(4) -0.0390(4) 0.1471(5) 0.076(2) Uani 1 1 d . . . . .
H32A H 0.067615 -0.011377 0.149500 0.114 Uiso 1 1 calc R U . . .
H32B H 0.064776 -0.102130 0.144750 0.114 Uiso 1 1 calc R U . . .
H32C H 0.116652 -0.034144 0.103641 0.114 Uiso 1 1 calc R U . . .
C73 C 0.8589(5) -0.1082(5) -0.0043(4) 0.0680(17) Uani 1 1 d . . . . .
H73A H 0.871044 -0.148996 0.018812 0.102 Uiso 1 1 calc R U . . .
H73B H 0.916849 -0.060316 -0.006029 0.102 Uiso 1 1 calc R U . . .
H73C H 0.810672 -0.141228 -0.053950 0.102 Uiso 1 1 calc R U . . .
C76 C 0.6240(5) -0.1517(5) 0.3370(4) 0.0688(17) Uani 1 1 d . . . . .
H76A H 0.653386 -0.127346 0.303570 0.103 Uiso 1 1 calc R U . . .
H76B H 0.563342 -0.157668 0.322222 0.103 Uiso 1 1 calc R U . . .
H76C H 0.614298 -0.210539 0.335829 0.103 Uiso 1 1 calc R U . . .
O18 O 0.8304(4) 0.0261(6) 0.4901(5) 0.152(4) Uani 1 1 d . . . . .
N12 N 1.0686(5) 0.3982(5) 0.0569(4) 0.094(2) Uani 1 1 d . . . . .
O13 O 0.9293(6) 0.3086(6) 0.6108(5) 0.138(3) Uani 1 1 d . . . . .
C75 C 0.6470(6) -0.1141(6) 0.4677(4) 0.079(2) Uani 1 1 d . . . . .
H75A H 0.636611 -0.171665 0.473026 0.119 Uiso 1 1 calc R U . . .
H75B H 0.587230 -0.118220 0.452784 0.119 Uiso 1 1 calc R U . . .
H75C H 0.691406 -0.067736 0.514354 0.119 Uiso 1 1 calc R U . . .
C66 C 0.5594(7) 0.3819(6) 0.6344(6) 0.097(3) Uani 1 1 d . . . . .
H66A H 0.557761 0.391593 0.586994 0.145 Uiso 1 1 calc R U . . .
H66B H 0.495992 0.353191 0.633596 0.145 Uiso 1 1 calc R U . . .
H66C H 0.582825 0.343284 0.644809 0.145 Uiso 1 1 calc R U . . .
C74 C 0.7714(6) -0.0253(7) 0.4274(6) 0.105(3) Uani 1 1 d . . . . .
H74 H 0.790932 -0.015410 0.388279 0.126 Uiso 1 1 calc R U . . .
C67 C 0.6379(7) 0.4713(8) 0.7684(5) 0.099(3) Uani 1 1 d . . . . .
H67A H 0.680113 0.532913 0.800202 0.148 Uiso 1 1 calc R U . . .
H67B H 0.665643 0.436944 0.782943 0.148 Uiso 1 1 calc R U . . .
H67C H 0.577246 0.444020 0.772585 0.148 Uiso 1 1 calc R U . . .
C70 C 0.9849(8) 0.4027(6) 0.0481(6) 0.102(3) Uani 1 1 d . . . . .
H70A H 0.940557 0.352608 0.060745 0.153 Uiso 1 1 calc R U . . .
H70B H 0.954243 0.399218 -0.002551 0.153 Uiso 1 1 calc R U . . .
H70C H 1.004976 0.459188 0.080292 0.153 Uiso 1 1 calc R U . . .
C68 C 1.0754(7) 0.3331(7) 0.0824(6) 0.104(3) Uani 1 1 d . . . . .
H68 H 1.024960 0.289757 0.092334 0.125 Uiso 1 1 calc R U . . .
O16 O 1.1473(8) 0.3276(10) 0.0935(7) 0.193(5) Uani 1 1 d . . . . .
N9 N 1.0420(8) 0.3169(7) 0.5712(6) 0.120(3) Uani 1 1 d . . . . .
C72 C 0.8841(9) -0.0263(13) 0.1179(7) 0.198(9) Uani 1 1 d . . . . .
H72A H 0.854262 -0.004308 0.140182 0.297 Uiso 1 1 calc R U . . .
H72B H 0.946603 0.023795 0.125534 0.297 Uiso 1 1 calc R U . . .
H72C H 0.889817 -0.070383 0.140408 0.297 Uiso 1 1 calc R U . . .
C61 C 1.1407(10) 0.3467(10) 0.5913(9) 0.152(5) Uani 1 1 d . . . . .
H61A H 1.180170 0.396029 0.636518 0.228 Uiso 1 1 calc R U . . .
H61B H 1.160142 0.367106 0.552301 0.228 Uiso 1 1 calc R U . . .
H61C H 1.147676 0.296928 0.598441 0.228 Uiso 1 1 calc R U . . .
C60 C 0.9845(12) 0.2629(12) 0.4926(8) 0.159(5) Uani 1 1 d . . . . .
H60A H 0.928945 0.265907 0.474221 0.239 Uiso 1 1 calc R U . . .
H60B H 0.964707 0.200564 0.488103 0.239 Uiso 1 1 calc R U . . .
H60C H 1.022348 0.287081 0.464181 0.239 Uiso 1 1 calc R U . . .
C69 C 1.1369(8) 0.4646(11) 0.0374(7) 0.149(6) Uani 1 1 d . . . . .
H69A H 1.156386 0.523825 0.064013 0.223 Uiso 1 1 calc R U . . .
H69B H 1.110186 0.455987 -0.015025 0.223 Uiso 1 1 calc R U . . .
H69C H 1.191498 0.459846 0.049838 0.223 Uiso 1 1 calc R U . . .
C59 C 1.0087(9) 0.3339(9) 0.6174(8) 0.130(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O5A C16 1.366(5) . ?
O3A C9 1.359(5) . ?
O1A C3 1.371(5) . ?
O7A C24 1.381(5) . ?
O2A C1 1.360(5) . ?
O4A C11 1.383(5) . ?
O6A C18 1.367(5) . ?
O8A C26 1.374(5) . ?
O17 C71 1.187(7) . ?
N1 C45 1.290(6) . ?
N1 N2 1.358(5) . ?
N5 C52 1.281(6) . ?
N5 N6 1.378(5) . ?
O11 C53 1.221(6) . ?
O12 C57 1.196(6) . ?
O14 C62 1.231(6) . ?
N2 C46 1.373(7) . ?
N6 C53 1.355(6) . ?
N7 C56 1.290(6) . ?
N7 N8 1.361(5) . ?
N8 C57 1.379(6) . ?
O9 C46 1.212(7) . ?
C6 C1 1.385(6) . ?
C6 C5 1.401(6) . ?
C6 C7 1.537(6) . ?
O15 C65 1.212(7) . ?
C19 C15 1.377(6) . ?
C19 C20 1.401(6) . ?
N3 C48 1.290(6) . ?
N3 N4 1.361(6) . ?
C17 C18 1.402(6) . ?
C17 C16 1.408(6) . ?
C17 C52 1.456(6) . ?
N10 C62 1.317(7) . ?
N10 C63 1.446(7) . ?
N10 C64 1.461(6) . ?
C2 C1 1.418(6) . ?
C2 C3 1.418(6) . ?
C2 C45 1.457(6) . ?
C8 C9 1.394(6) . ?
C8 C12 1.399(6) . ?
C8 C7 1.520(6) . ?
C4 C5 1.390(6) . ?
C4 C3 1.395(6) . ?
C4 C28 1.516(6) . ?
C20 C18 1.395(6) . ?
C20 C21 1.528(6) . ?
C22 C24 1.389(6) . ?
C22 C23 1.406(6) . ?
C22 C21 1.517(6) . ?
C21 C41 1.548(6) . ?
C14 C37 1.528(6) . ?
C14 C13 1.531(5) . ?
C14 C15 1.536(6) . ?
C27 C26 1.386(6) . ?
C27 C23 1.398(6) . ?
C27 C28 1.534(6) . ?
C9 C10 1.414(6) . ?
O10 C49 1.167(7) . ?
C16 C15 1.400(6) . ?
C34 C35 1.523(6) . ?
C34 C36 1.530(7) . ?
C34 C33 1.533(6) . ?
C26 C25 1.403(6) . ?
C24 C25 1.405(6) . ?
C12 C13 1.382(6) . ?
C11 C13 1.390(6) . ?
C11 C10 1.399(6) . ?
C41 C42 1.532(6) . ?
C10 C48 1.449(6) . ?
C7 C33 1.535(6) . ?
C25 C56 1.460(6) . ?
C37 C38 1.527(6) . ?
C46 C47 1.499(7) . ?
C28 C29 1.535(6) . ?
C57 C58 1.479(7) . ?
C53 C54 1.506(6) . ?
N4 C49 1.390(7) . ?
C38 C40 1.515(8) . ?
C38 C39 1.529(8) . ?
N14 C74 1.272(11) . ?
N14 C75 1.449(8) . ?
N14 C76 1.450(9) . ?
C54 C55 1.523(7) . ?
C30 C32 1.520(8) . ?
C30 C29 1.521(6) . ?
C30 C31 1.531(8) . ?
C42 C44 1.510(7) . ?
C42 C43 1.527(7) . ?
N11 C65 1.332(8) . ?
N11 C67 1.426(9) . ?
N11 C66 1.492(11) . ?
C47 C55 1.532(7) 2_766 ?
N13 C71 1.336(8) . ?
N13 C73 1.456(9) . ?
N13 C72 1.459(11) . ?
C49 C50 1.515(7) . ?
C58 C51 1.575(8) 2_766 ?
C51 C50 1.508(8) . ?
O18 C74 1.233(10) . ?
N12 C68 1.336(12) . ?
N12 C69 1.385(12) . ?
N12 C70 1.466(12) . ?
O13 C59 1.190(13) . ?
C68 O16 1.265(12) . ?
N9 C59 1.303(14) . ?
N9 C61 1.440(15) . ?
N9 C60 1.472(16) . ?

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
C45 N1 N2 117.7(4) . . ?
C52 N5 N6 116.4(4) . . ?
N1 N2 C46 119.2(4) . . ?
C53 N6 N5 119.3(4) . . ?
C56 N7 N8 119.1(4) . . ?
N7 N8 C57 117.9(4) . . ?
C1 C6 C5 117.5(4) . . ?
C1 C6 C7 121.3(4) . . ?
C5 C6 C7 121.2(4) . . ?
C15 C19 C20 123.5(4) . . ?
C48 N3 N4 117.9(4) . . ?
C18 C17 C16 119.1(4) . . ?
C18 C17 C52 119.3(4) . . ?
C16 C17 C52 121.7(4) . . ?
C62 N10 C63 121.3(5) . . ?
C62 N10 C64 122.4(5) . . ?
C63 N10 C64 116.2(4) . . ?
C1 C2 C3 118.2(4) . . ?
C1 C2 C45 120.5(4) . . ?
C3 C2 C45 121.3(4) . . ?
C9 C8 C12 116.7(4) . . ?
C9 C8 C7 120.6(4) . . ?
C12 C8 C7 122.7(4) . . ?
C5 C4 C3 116.8(4) . . ?
C5 C4 C28 122.7(4) . . ?
C3 C4 C28 120.4(4) . . ?
C18 C20 C19 117.4(4) . . ?
C18 C20 C21 121.4(4) . . ?
C19 C20 C21 121.2(4) . . ?
O6A C18 C20 122.9(4) . . ?
O6A C18 C17 116.0(4) . . ?
C20 C18 C17 121.2(4) . . ?
O1A C3 C4 118.0(4) . . ?
O1A C3 C2 120.2(4) . . ?
C4 C3 C2 121.8(4) . . ?
C24 C22 C23 117.1(4) . . ?
C24 C22 C21 120.2(4) . . ?
C23 C22 C21 122.7(4) . . ?
C22 C21 C20 111.1(3) . . ?
C22 C21 C41 112.7(3) . . ?
C20 C21 C41 112.8(3) . . ?
O2A C1 C6 123.9(4) . . ?
O2A C1 C2 114.6(4) . . ?
C6 C1 C2 121.4(4) . . ?
C37 C14 C13 112.9(3) . . ?
C37 C14 C15 112.2(3) . . ?
C13 C14 C15 110.8(3) . . ?
C4 C5 C6 124.2(4) . . ?
C26 C27 C23 117.9(4) . . ?
C26 C27 C28 121.8(4) . . ?
C23 C27 C28 120.4(4) . . ?
O3A C9 C8 118.7(4) . . ?
O3A C9 C10 120.2(4) . . ?
C8 C9 C10 121.1(4) . . ?
C27 C23 C22 123.0(4) . . ?
O5A C16 C15 118.7(4) . . ?
O5A C16 C17 120.5(4) . . ?
C15 C16 C17 120.8(4) . . ?
C35 C34 C36 110.8(4) . . ?
C35 C34 C33 112.4(4) . . ?
C36 C34 C33 109.7(4) . . ?
O8A C26 C27 122.5(4) . . ?
O8A C26 C25 115.9(4) . . ?
C27 C26 C25 121.6(4) . . ?
O7A C24 C22 117.8(4) . . ?
O7A C24 C25 120.2(4) . . ?
C22 C24 C25 121.9(4) . . ?
C13 C12 C8 124.5(4) . . ?
O4A C11 C13 123.2(4) . . ?
O4A C11 C10 115.3(4) . . ?
C13 C11 C10 121.4(4) . . ?
C42 C41 C21 114.2(4) . . ?
C12 C13 C11 117.3(4) . . ?
C12 C13 C14 122.0(4) . . ?
C11 C13 C14 120.8(4) . . ?
N1 C45 C2 119.6(4) . . ?
C19 C15 C16 118.0(4) . . ?
C19 C15 C14 122.5(4) . . ?
C16 C15 C14 119.5(4) . . ?
C11 C10 C9 119.0(4) . . ?
C11 C10 C48 119.4(4) . . ?
C9 C10 C48 121.5(4) . . ?
C8 C7 C33 112.0(3) . . ?
C8 C7 C6 110.6(3) . . ?
C33 C7 C6 112.6(3) . . ?
C26 C25 C24 118.6(4) . . ?
C26 C25 C56 119.8(4) . . ?
C24 C25 C56 121.6(4) . . ?
N3 C48 C10 119.7(4) . . ?
N5 C52 C17 119.1(4) . . ?
N7 C56 C25 118.4(4) . . ?
C34 C33 C7 115.8(4) . . ?
C38 C37 C14 115.4(4) . . ?
O9 C46 N2 123.0(5) . . ?
O9 C46 C47 124.5(5) . . ?
N2 C46 C47 112.5(5) . . ?
C4 C28 C27 112.0(3) . . ?
C4 C28 C29 112.5(4) . . ?
C27 C28 C29 113.2(3) . . ?
O12 C57 N8 122.4(4) . . ?
O12 C57 C58 124.1(5) . . ?
N8 C57 C58 113.4(4) . . ?
O11 C53 N6 123.5(4) . . ?
O11 C53 C54 122.8(4) . . ?
N6 C53 C54 113.6(4) . . ?
N3 N4 C49 117.7(4) . . ?
C40 C38 C37 111.0(4) . . ?
C40 C38 C39 111.0(5) . . ?
C37 C38 C39 111.9(4) . . ?
C74 N14 C75 122.9(7) . . ?
C74 N14 C76 121.0(6) . . ?
C75 N14 C76 115.9(6) . . ?
C53 C54 C55 111.2(4) . . ?
C32 C30 C29 109.8(4) . . ?
C32 C30 C31 111.0(5) . . ?
C29 C30 C31 112.1(4) . . ?
C30 C29 C28 113.7(4) . . ?
C44 C42 C43 110.5(4) . . ?
C44 C42 C41 110.2(4) . . ?
C43 C42 C41 111.1(4) . . ?
C65 N11 C67 122.2(7) . . ?
C65 N11 C66 119.6(6) . . ?
C67 N11 C66 118.1(7) . . ?
C46 C47 C55 110.2(4) . 2_766 ?
C54 C55 C47 111.0(4) . 2_766 ?
C71 N13 C73 121.4(6) . . ?
C71 N13 C72 121.2(7) . . ?
C73 N13 C72 117.1(7) . . ?
O14 C62 N10 125.2(5) . . ?
O10 C49 N4 123.4(5) . . ?
O10 C49 C50 124.1(5) . . ?
N4 C49 C50 112.5(5) . . ?
C57 C58 C51 110.4(5) . 2_766 ?
O17 C71 N13 126.1(6) . . ?
O15 C65 N11 124.7(7) . . ?
C50 C51 C58 110.4(4) . 2_766 ?
C51 C50 C49 112.0(5) . . ?
C68 N12 C69 124.2(10) . . ?
C68 N12 C70 120.1(8) . . ?
C69 N12 C70 115.7(9) . . ?
O18 C74 N14 125.1(9) . . ?
O16 C68 N12 122.9(10) . . ?
C59 N9 C61 124.1(13) . . ?
C59 N9 C60 125.3(12) . . ?
C61 N9 C60 110.5(10) . . ?
O13 C59 N9 131.8(15) . . ?

_refine_diff_density_max         0.886
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.100



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HPOC-301
_database_code_depnum_ccdc_archive 'CCDC 2097231'
loop_
_audit_author_name
_audit_author_address
'Kongzhao Su'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-07-18 deposited with the CCDC.	2021-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C256 H252 N32 O48'
_chemical_formula_weight         4544.88

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   56.553(2)
_cell_length_b                   15.3485(7)
_cell_length_c                   60.220(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.851(6)
_cell_angle_gamma                90
_cell_volume                     47040(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6822
_cell_measurement_theta_min      3.8460
_cell_measurement_theta_max      60.3790

_exptl_crystal_description       rhombus
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.642
_exptl_crystal_F_000             9584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          1.5
_exptl_crystal_size_mid          1.3
_exptl_crystal_size_min          1.3
_exptl_absorpt_coefficient_mu    0.368
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.83985
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            108538
_diffrn_reflns_av_unetI/netI     0.1223
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_theta_min         3.582
_diffrn_reflns_theta_max         64.211
_diffrn_reflns_theta_full        64.211
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.959
_reflns_number_total             37637
_reflns_number_gt                15047
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         37637
_refine_ls_number_parameters     1527
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2017
_refine_ls_R_factor_gt           0.1279
_refine_ls_wR_factor_ref         0.4259
_refine_ls_wR_factor_gt          0.3742
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.151
_refine_ls_shift/su_mean         0.001

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
O1 O 0.55463(8) 0.0132(3) 0.58397(8) 0.0671(11) Uani 1 1 d . . . . .
H1A H 0.571339 0.005312 0.590164 0.081 Uiso 1 1 d R U . . .
O2 O 0.47759(7) 0.1679(3) 0.53141(7) 0.0600(10) Uani 1 1 d . . . . .
H2A H 0.468465 0.135754 0.536483 0.072 Uiso 1 1 d R U . . .
O3 O 0.42684(8) 0.0703(3) 0.54688(9) 0.0722(12) Uani 1 1 d . . . . .
O4 O 0.39697(8) 0.0808(3) 0.88488(8) 0.0669(11) Uani 1 1 d . . . . .
H4B H 0.392552 0.067630 0.869697 0.080 Uiso 1 1 d R U . . .
O5 O 0.34805(9) 0.3432(3) 0.85912(8) 0.0742(12) Uani 1 1 d . . . . .
H5B H 0.341848 0.390573 0.862137 0.089 Uiso 1 1 d R U . . .
O6 O 0.52707(8) 0.6018(3) 0.56702(7) 0.0609(10) Uani 1 1 d . . . . .
H6A H 0.519492 0.613492 0.576334 0.073 Uiso 1 1 d R U . . .
O7 O 0.47806(7) 0.3415(3) 0.54284(7) 0.0589(10) Uani 1 1 d . . . . .
H7A H 0.474238 0.292716 0.535031 0.071 Uiso 1 1 d R U . . .
O8 O 0.34374(9) -0.0537(3) 0.58286(10) 0.0867(15) Uani 1 1 d . . . . .
O9 O 0.31772(8) 0.3635(3) 0.55066(8) 0.0686(12) Uani 1 1 d . . . . .
H9A H 0.316281 0.418050 0.547057 0.082 Uiso 1 1 d R U . . .
O10 O 0.28601(8) 0.0987(3) 0.56815(7) 0.0611(11) Uani 1 1 d . . . . .
H1BB H 0.300103 0.073342 0.569404 0.073 Uiso 1 1 d R U . . .
O11 O 0.39029(13) -0.0158(4) 0.82476(10) 0.116(2) Uani 1 1 d . . . . .
O12 O 0.34877(9) 0.5154(3) 0.87063(8) 0.0759(12) Uani 1 1 d . . . . .
H1AB H 0.344402 0.551623 0.858583 0.091 Uiso 1 1 d R U . . .
O13 O 0.42510(8) 0.6874(3) 0.91550(8) 0.0712(12) Uani 1 1 d . . . . .
H13A H 0.439664 0.696462 0.928333 0.085 Uiso 1 1 d R U . . .
O14 O 0.50503(13) 0.6798(5) 0.61799(14) 0.146(3) Uani 1 1 d . . . . .
O15 O 0.31786(8) 0.5338(3) 0.56454(8) 0.0637(11) Uani 1 1 d . . . . .
H15B H 0.333246 0.556680 0.571798 0.076 Uiso 1 1 d R U . . .
O16 O 0.29632(8) 0.6812(3) 0.62244(8) 0.0784(14) Uani 1 1 d . . . . .
H16A H 0.285841 0.696292 0.628668 0.094 Uiso 1 1 d R U . . .
O17 O 0.25518(9) 0.2400(3) 0.66432(7) 0.0741(13) Uani 1 1 d . . . . .
H17A H 0.267121 0.212811 0.676561 0.089 Uiso 1 1 d R U . . .
O18 O 0.27740(9) 0.0789(3) 0.60862(8) 0.0772(13) Uani 1 1 d . . . . .
H18A H 0.275931 0.066717 0.594132 0.093 Uiso 1 1 d R U . . .
O19 O 0.30801(13) 0.1586(5) 0.72527(10) 0.113(2) Uani 1 1 d . . . . .
O20 O 0.32275(15) 0.6167(5) 0.80907(11) 0.132(2) Uani 1 1 d . . . . .
O21 O 0.38602(9) 0.6138(4) 0.58277(10) 0.0801(14) Uani 1 1 d . . . . .
O22 O 0.26795(8) 0.6676(3) 0.64928(8) 0.0697(12) Uani 1 1 d . . . . .
H22A H 0.275808 0.686263 0.664210 0.084 Uiso 1 1 d R U . . .
O23 O 0.24754(9) 0.4039(3) 0.67827(8) 0.0759(13) Uani 1 1 d . . . . .
H23A H 0.241823 0.351253 0.676491 0.091 Uiso 1 1 d R U . . .
O24 O 0.30639(17) 0.7913(5) 0.70846(12) 0.143(3) Uani 1 1 d . . . . .
N1 N 0.47746(9) 0.0486(3) 0.56051(9) 0.0604(13) Uani 1 1 d . . . . .
N2 N 0.46388(9) 0.0006(3) 0.57033(10) 0.0641(14) Uani 1 1 d . . . . .
H2 H 0.471592 -0.039563 0.581037 0.077 Uiso 1 1 calc R U . . .
N3 N 0.35403(10) 0.0754(4) 0.57092(10) 0.0701(15) Uani 1 1 d . . . . .
H3 H 0.365454 0.106007 0.568525 0.084 Uiso 1 1 calc R U . . .
N4 N 0.33003(10) 0.1112(4) 0.56714(10) 0.0657(14) Uani 1 1 d . . . . .
N5 N 0.37231(11) 0.1268(4) 0.83988(10) 0.0733(15) Uani 1 1 d . . . . .
N6 N 0.36493(12) 0.1097(5) 0.81476(10) 0.0892(19) Uani 1 1 d . . . . .
H6 H 0.354415 0.144095 0.803532 0.107 Uiso 1 1 calc R U . . .
N7 N 0.49256(10) 0.5594(4) 0.58228(10) 0.0660(14) Uani 1 1 d . . . . .
N8 N 0.47780(10) 0.5739(3) 0.59427(9) 0.0620(13) Uani 1 1 d . . . . .
H8 H 0.464095 0.542329 0.590927 0.074 Uiso 1 1 calc R U . . .
N9 N 0.31266(13) 0.0812(4) 0.69615(11) 0.0878(19) Uani 1 1 d . . . . .
N10 N 0.29219(12) 0.1279(4) 0.67813(11) 0.0769(16) Uani 1 1 d . . . . .
N11 N 0.35930(13) 0.6493(4) 0.85348(10) 0.0845(18) Uani 1 1 d . . . . .
N12 N 0.35119(14) 0.7119(4) 0.83441(11) 0.098(2) Uani 1 1 d . . . . .
H12Q H 0.357613 0.763758 0.836975 0.118 Uiso 1 1 calc R U . . .
N13 N 0.37674(10) 0.6443(4) 0.61406(11) 0.0726(16) Uani 1 1 d . . . . .
H13B H 0.381924 0.663538 0.628865 0.087 Uiso 1 1 calc R U . . .
N14 N 0.35059(10) 0.6233(4) 0.59966(10) 0.0703(15) Uani 1 1 d . . . . .
N15 N 0.29247(14) 0.6652(5) 0.71881(11) 0.0913(19) Uani 1 1 d . . . . .
N16 N 0.28272(13) 0.6363(5) 0.69477(11) 0.0823(17) Uani 1 1 d . . . . .
C1 C 0.51642(11) 0.0900(4) 0.55846(11) 0.0558(15) Uani 1 1 d . . . . .
C2 C 0.54337(11) 0.0778(4) 0.56653(11) 0.0543(15) Uani 1 1 d . . . . .
C3 C 0.55787(11) 0.1290(4) 0.55838(11) 0.0510(14) Uani 1 1 d . . . . .
C4 C 0.54510(11) 0.1946(4) 0.54181(11) 0.0571(15) Uani 1 1 d . . . . .
H4 H 0.554958 0.231394 0.536844 0.068 Uiso 1 1 calc R U . . .
C5 C 0.51813(10) 0.2082(4) 0.53221(10) 0.0498(14) Uani 1 1 d . . . . .
C6 C 0.50388(11) 0.1550(4) 0.54066(11) 0.0568(16) Uani 1 1 d . . . . .
C7 C 0.50216(12) 0.0378(4) 0.56876(11) 0.0575(15) Uani 1 1 d . . . . .
H7 H 0.510905 -0.002749 0.581135 0.069 Uiso 1 1 calc R U . . .
C8 C 0.43807(12) 0.0177(4) 0.56281(12) 0.0560(15) Uani 1 1 d . . . . .
C9 C 0.42443(13) -0.0301(5) 0.57509(13) 0.0715(18) Uani 1 1 d . . . . .
C10 C 0.39960(12) -0.0018(5) 0.57111(12) 0.0646(17) Uani 1 1 d . . . . .
H10 H 0.391920 0.044191 0.560281 0.077 Uiso 1 1 calc R U . . .
C11 C 0.38601(13) -0.0400(4) 0.58279(14) 0.0693(18) Uani 1 1 d . . . . .
C12 C 0.39635(17) -0.1078(6) 0.59910(19) 0.104(3) Uani 1 1 d . . . . .
H12 H 0.387439 -0.130488 0.607625 0.125 Uiso 1 1 calc R U . . .
C13 C 0.42114(18) -0.1423(7) 0.6026(2) 0.122(3) Uani 1 1 d . . . . .
H13 H 0.427405 -0.192067 0.612186 0.146 Uiso 1 1 calc R U . . .
C14 C 0.43658(17) -0.1037(5) 0.59202(17) 0.099(3) Uani 1 1 d . . . . .
H14 H 0.453378 -0.123615 0.595528 0.118 Uiso 1 1 calc R U . . .
C15 C 0.41332(11) 0.1113(4) 0.93471(10) 0.0544(15) Uani 1 1 d . . . . .
H15 H 0.409299 0.052669 0.927602 0.065 Uiso 1 1 calc R U . . .
C16 C 0.39549(10) 0.1742(4) 0.91536(11) 0.0528(15) Uani 1 1 d . . . . .
C17 C 0.38775(11) 0.1559(4) 0.89042(11) 0.0533(14) Uani 1 1 d . . . . .
C18 C 0.37176(11) 0.2135(4) 0.87099(11) 0.0582(16) Uani 1 1 d . . . . .
C19 C 0.36338(11) 0.2903(4) 0.87853(12) 0.0614(16) Uani 1 1 d . . . . .
C20 C 0.37001(11) 0.3113(4) 0.90308(11) 0.0536(15) Uani 1 1 d . . . . .
C21 C 0.38655(10) 0.2518(4) 0.92102(11) 0.0548(15) Uani 1 1 d . . . . .
H21 H 0.391763 0.265198 0.937563 0.066 Uiso 1 1 calc R U . . .
C22 C 0.50513(10) 0.2823(4) 0.51372(10) 0.0525(15) Uani 1 1 d . . . . .
H22 H 0.486161 0.272015 0.506919 0.063 Uiso 1 1 calc R U . . .
C23 C 0.51008(11) 0.3713(4) 0.52725(11) 0.0565(15) Uani 1 1 d . . . . .
C24 C 0.52925(11) 0.4285(4) 0.52697(10) 0.0525(14) Uani 1 1 d . . . . .
H24 H 0.538381 0.413906 0.517872 0.063 Uiso 1 1 calc R U . . .
C25 C 0.53504(11) 0.5077(4) 0.54012(11) 0.0543(15) Uani 1 1 d . . . . .
C26 C 0.52094(10) 0.5272(4) 0.55341(11) 0.0497(14) Uani 1 1 d . . . . .
C27 C 0.50187(11) 0.4719(4) 0.55395(11) 0.0543(15) Uani 1 1 d . . . . .
C28 C 0.49684(11) 0.3946(4) 0.54120(11) 0.0541(15) Uani 1 1 d . . . . .
C29 C 0.35904(15) -0.0068(5) 0.57829(14) 0.080(2) Uani 1 1 d . . . . .
C30 C 0.32637(13) 0.1893(5) 0.56141(11) 0.0647(17) Uani 1 1 d . . . . .
H30 H 0.339144 0.221028 0.559122 0.078 Uiso 1 1 calc R U . . .
C31 C 0.30150(11) 0.2320(4) 0.55820(11) 0.0547(15) Uani 1 1 d . . . . .
C32 C 0.29748(11) 0.3213(4) 0.55266(11) 0.0557(15) Uani 1 1 d . . . . .
C33 C 0.27414(12) 0.3621(4) 0.54910(11) 0.0578(15) Uani 1 1 d . . . . .
C34 C 0.25616(12) 0.3112(4) 0.55402(11) 0.0560(15) Uani 1 1 d . . . . .
H34 H 0.241050 0.338414 0.553085 0.067 Uiso 1 1 calc R U . . .
C35 C 0.25943(11) 0.2250(4) 0.56004(10) 0.0542(15) Uani 1 1 d . . . . .
C36 C 0.28265(11) 0.1856(4) 0.56195(11) 0.0545(15) Uani 1 1 d . . . . .
C37 C 0.40728(12) 0.1127(5) 0.95767(11) 0.0650(17) Uani 1 1 d . . . . .
H37A H 0.388778 0.100559 0.952440 0.078 Uiso 1 1 calc R U . . .
H37B H 0.410936 0.170311 0.965029 0.078 Uiso 1 1 calc R U . . .
C38 C 0.42415(14) 0.0439(5) 0.97737(13) 0.0748(19) Uani 1 1 d . . . . .
H38 H 0.442602 0.053279 0.980940 0.090 Uiso 1 1 calc R U . . .
C39 C 0.42142(19) 0.0585(7) 1.00140(15) 0.116(3) Uani 1 1 d . . . . .
H39A H 0.429749 0.112377 1.008811 0.174 Uiso 1 1 calc R U . . .
H39B H 0.429670 0.011342 1.012594 0.174 Uiso 1 1 calc R U . . .
H39C H 0.403143 0.060914 0.997802 0.174 Uiso 1 1 calc R U . . .
C40 C 0.36407(13) 0.1955(5) 0.84577(12) 0.0665(17) Uani 1 1 d . . . . .
H40 H 0.353101 0.233689 0.833660 0.080 Uiso 1 1 calc R U . . .
C41 C 0.37455(17) 0.0393(7) 0.80875(15) 0.097(3) Uani 1 1 d . . . . .
C42 C 0.3667(2) 0.0199(8) 0.78259(15) 0.122(4) Uani 1 1 d . . . . .
C43 C 0.3789(3) -0.0485(12) 0.7764(2) 0.223(9) Uani 1 1 d . . . . .
H43 H 0.393020 -0.077589 0.788687 0.268 Uiso 1 1 calc R U . . .
C44 C 0.3699(4) -0.0731(12) 0.7516(3) 0.232(9) Uani 1 1 d . . . . .
H44 H 0.374946 -0.125818 0.747404 0.278 Uiso 1 1 calc R U . . .
C45 C 0.3531(3) -0.0169(15) 0.7334(3) 0.256(11) Uani 1 1 d . . . . .
H45 H 0.349424 -0.027832 0.717044 0.307 Uiso 1 1 calc R U . . .
C46 C 0.34143(18) 0.0559(8) 0.73897(15) 0.117(4) Uani 1 1 d . . . . .
C47 C 0.34788(15) 0.0764(6) 0.76271(14) 0.096(3) Uani 1 1 d . . . . .
H47 H 0.340639 0.125134 0.766568 0.115 Uiso 1 1 calc R U . . .
C48 C 0.36052(11) 0.3936(4) 0.90899(11) 0.0589(16) Uani 1 1 d . . . . .
H48 H 0.343238 0.405812 0.895445 0.071 Uiso 1 1 calc R U . . .
C49 C 0.37835(11) 0.4709(4) 0.91080(11) 0.0559(15) Uani 1 1 d . . . . .
C50 C 0.37184(12) 0.5296(4) 0.89157(12) 0.0621(16) Uani 1 1 d . . . . .
C51 C 0.38729(12) 0.6015(4) 0.89306(11) 0.0595(16) Uani 1 1 d . . . . .
C52 C 0.41060(11) 0.6134(4) 0.91466(11) 0.0556(15) Uani 1 1 d . . . . .
C53 C 0.41857(11) 0.5538(4) 0.93424(10) 0.0548(15) Uani 1 1 d . . . . .
C54 C 0.40231(11) 0.4841(4) 0.93138(11) 0.0540(15) Uani 1 1 d . . . . .
H54 H 0.407595 0.442951 0.943969 0.065 Uiso 1 1 calc R U . . .
C55 C 0.51186(12) 0.2776(4) 0.49227(10) 0.0581(16) Uani 1 1 d . . . . .
H55A H 0.530472 0.289730 0.498388 0.070 Uiso 1 1 calc R U . . .
H55B H 0.502495 0.324109 0.480949 0.070 Uiso 1 1 calc R U . . .
C56 C 0.50619(12) 0.1941(4) 0.47770(11) 0.0593(16) Uani 1 1 d . . . . .
H56 H 0.516630 0.148733 0.489293 0.071 Uiso 1 1 calc R U . . .
C57 C 0.51559(15) 0.1974(5) 0.45762(12) 0.076(2) Uani 1 1 d . . . . .
H57A H 0.513174 0.141428 0.449841 0.115 Uiso 1 1 calc R U . . .
H57B H 0.533877 0.212681 0.464779 0.115 Uiso 1 1 calc R U . . .
H57C H 0.505647 0.240358 0.445556 0.115 Uiso 1 1 calc R U . . .
C58 C 0.44326(10) 0.5684(4) 0.95859(10) 0.0534(14) Uani 1 1 d . . . . .
H58 H 0.449250 0.628183 0.958418 0.064 Uiso 1 1 calc R U . . .
C59 C 0.43679(11) 0.5601(4) 0.98091(11) 0.0598(16) Uani 1 1 d . . . . .
H59A H 0.431535 0.500526 0.981788 0.072 Uiso 1 1 calc R U . . .
H59B H 0.452623 0.571639 0.995858 0.072 Uiso 1 1 calc R U . . .
C60 C 0.41509(12) 0.6213(5) 0.98014(12) 0.0654(17) Uani 1 1 d . . . . .
H60 H 0.399190 0.607967 0.965103 0.078 Uiso 1 1 calc R U . . .
C61 C 0.42086(14) 0.7128(5) 0.97933(13) 0.079(2) Uani 1 1 d . . . . .
H61A H 0.436649 0.729607 0.979311 0.095 Uiso 1 1 calc R U . . .
H61B H 0.408775 0.754750 0.978829 0.095 Uiso 1 1 calc R U . . .
C62 C 0.48725(12) 0.4904(5) 0.56856(11) 0.0608(16) Uani 1 1 d . . . . .
H62 H 0.474162 0.452375 0.567934 0.073 Uiso 1 1 calc R U . . .
C63 C 0.48394(17) 0.6365(6) 0.61133(17) 0.091(2) Uani 1 1 d . . . . .
C64 C 0.46556(13) 0.6501(5) 0.62298(14) 0.0712(19) Uani 1 1 d . . . . .
C65 C 0.47525(16) 0.6772(7) 0.64702(17) 0.108(3) Uani 1 1 d . . . . .
H65 H 0.493194 0.685609 0.656323 0.130 Uiso 1 1 calc R U . . .
C66 C 0.45798(15) 0.6918(7) 0.65725(15) 0.102(3) Uani 1 1 d . . . . .
H66 H 0.464415 0.712588 0.673340 0.123 Uiso 1 1 calc R U . . .
C67 C 0.43196(14) 0.6767(5) 0.64441(13) 0.079(2) Uani 1 1 d . . . . .
H67 H 0.420735 0.685421 0.651798 0.095 Uiso 1 1 calc R U . . .
C68 C 0.42216(13) 0.6485(5) 0.62051(13) 0.0692(18) Uani 1 1 d . . . . .
C69 C 0.43908(13) 0.6345(4) 0.61004(13) 0.0658(17) Uani 1 1 d . . . . .
H69 H 0.432509 0.614151 0.593908 0.079 Uiso 1 1 calc R U . . .
C70 C 0.26824(11) 0.4545(4) 0.54003(10) 0.0532(15) Uani 1 1 d . . . . .
H70 H 0.280275 0.468080 0.532728 0.064 Uiso 1 1 calc R U . . .
C71 C 0.27520(11) 0.5172(4) 0.56157(10) 0.0517(14) Uani 1 1 d . . . . .
C72 C 0.29963(12) 0.5523(4) 0.57334(12) 0.0618(16) Uani 1 1 d . . . . .
C73 C 0.30729(12) 0.6054(4) 0.59459(11) 0.0591(16) Uani 1 1 d . . . . .
C74 C 0.28778(13) 0.6266(4) 0.60221(12) 0.0618(16) Uani 1 1 d . . . . .
C75 C 0.26290(11) 0.5939(4) 0.59095(11) 0.0551(15) Uani 1 1 d . . . . .
C76 C 0.25709(12) 0.5395(4) 0.57066(11) 0.0592(16) Uani 1 1 d . . . . .
H76 H 0.240189 0.516746 0.562730 0.071 Uiso 1 1 calc R U . . .
C77 C 0.23938(11) 0.1731(5) 0.56549(10) 0.0589(16) Uani 1 1 d . . . . .
H77 H 0.242904 0.111236 0.564287 0.071 Uiso 1 1 calc R U . . .
C78 C 0.24339(13) 0.1898(4) 0.59255(12) 0.0619(17) Uani 1 1 d . . . . .
C79 C 0.22881(12) 0.2525(4) 0.59749(11) 0.0576(15) Uani 1 1 d . . . . .
H79 H 0.216591 0.284927 0.584498 0.069 Uiso 1 1 calc R U . . .
C80 C 0.23190(11) 0.2688(4) 0.62159(11) 0.0591(16) Uani 1 1 d . . . . .
C81 C 0.25149(13) 0.2209(5) 0.64078(12) 0.0637(17) Uani 1 1 d . . . . .
C82 C 0.26645(14) 0.1583(5) 0.63637(13) 0.0714(18) Uani 1 1 d . . . . .
C83 C 0.26173(13) 0.1437(4) 0.61124(11) 0.0585(16) Uani 1 1 d . . . . .
C84 C 0.41706(17) -0.0490(6) 0.96822(17) 0.101(3) Uani 1 1 d . . . . .
H84A H 0.398628 -0.058222 0.963106 0.151 Uiso 1 1 calc R U . . .
H84B H 0.426973 -0.088810 0.981274 0.151 Uiso 1 1 calc R U . . .
H84C H 0.421096 -0.058651 0.954497 0.151 Uiso 1 1 calc R U . . .
C85 C 0.31899(17) 0.1002(6) 0.71979(15) 0.092(2) Uani 1 1 d . . . . .
C86 C 0.28714(14) 0.1115(5) 0.65605(13) 0.0746(19) Uani 1 1 d . . . . .
H86 H 0.296729 0.069287 0.652425 0.090 Uiso 1 1 calc R U . . .
C87 C 0.35695(12) 0.3888(4) 0.93325(12) 0.0611(16) Uani 1 1 d . . . . .
H87A H 0.345283 0.340506 0.931791 0.073 Uiso 1 1 calc R U . . .
H87B H 0.373873 0.375402 0.946763 0.073 Uiso 1 1 calc R U . . .
C88 C 0.34631(15) 0.4687(5) 0.93997(14) 0.082(2) Uani 1 1 d . . . . .
H88 H 0.358276 0.517390 0.941981 0.099 Uiso 1 1 calc R U . . .
C89 C 0.31893(15) 0.4929(6) 0.92022(16) 0.099(3) Uani 1 1 d . . . . .
H89A H 0.319374 0.498084 0.904520 0.148 Uiso 1 1 calc R U . . .
H89B H 0.313613 0.547407 0.924431 0.148 Uiso 1 1 calc R U . . .
H89C H 0.306629 0.448321 0.919322 0.148 Uiso 1 1 calc R U . . .
C90 C 0.38017(14) 0.6632(5) 0.87293(13) 0.0731(19) Uani 1 1 d . . . . .
H90 H 0.390609 0.711621 0.874258 0.088 Uiso 1 1 calc R U . . .
C91 C 0.3332(2) 0.6873(6) 0.81230(15) 0.099(3) Uani 1 1 d . . . . .
C92 C 0.32552(17) 0.7510(6) 0.79243(14) 0.091(2) Uani 1 1 d . . . . .
C93 C 0.31882(16) 0.7199(5) 0.76876(14) 0.090(2) Uani 1 1 d . . . . .
H93 H 0.320497 0.660933 0.766146 0.108 Uiso 1 1 calc R U . . .
C94 C 0.3097(2) 0.7771(7) 0.74929(15) 0.119(3) Uani 1 1 d . . . . .
C95 C 0.3067(3) 0.8701(7) 0.75276(18) 0.146(5) Uani 1 1 d . . . . .
H95 H 0.299693 0.908328 0.739475 0.175 Uiso 1 1 calc R U . . .
C96 C 0.3146(2) 0.8980(7) 0.77647(18) 0.132(4) Uani 1 1 d . . . . .
H96 H 0.314607 0.957325 0.779571 0.159 Uiso 1 1 calc R U . . .
C97 C 0.3226(2) 0.8402(6) 0.79593(16) 0.111(3) Uani 1 1 d . . . . .
H97 H 0.326047 0.860497 0.811605 0.134 Uiso 1 1 calc R U . . .
C98 C 0.47852(13) 0.1647(5) 0.46744(13) 0.077(2) Uani 1 1 d . . . . .
H98A H 0.467573 0.205210 0.455088 0.116 Uiso 1 1 calc R U . . .
H98B H 0.473020 0.161687 0.480415 0.116 Uiso 1 1 calc R U . . .
H98C H 0.477015 0.108100 0.460147 0.116 Uiso 1 1 calc R U . . .
C99 C 0.40944(15) 0.5990(6) 1.00230(14) 0.088(2) Uani 1 1 d . . . . .
H99A H 0.396856 0.639528 1.003012 0.131 Uiso 1 1 calc R U . . .
H99B H 0.425430 0.602707 1.017251 0.131 Uiso 1 1 calc R U . . .
H99C H 0.402517 0.540978 1.000442 0.131 Uiso 1 1 calc R U . . .
C100 C 0.39377(13) 0.6337(5) 0.60410(15) 0.0688(18) Uani 1 1 d . . . . .
C101 C 0.33426(12) 0.6377(4) 0.60826(12) 0.0639(17) Uani 1 1 d . . . . .
H101 H 0.339186 0.668241 0.622955 0.077 Uiso 1 1 calc R U . . .
C102 C 0.24079(12) 0.4640(5) 0.51941(12) 0.0651(17) Uani 1 1 d . . . . .
H10A H 0.228308 0.448303 0.525791 0.078 Uiso 1 1 calc R U . . .
H10B H 0.238748 0.422454 0.506552 0.078 Uiso 1 1 calc R U . . .
C103 C 0.23352(17) 0.5554(6) 0.50760(15) 0.095(2) Uani 1 1 d . . . . .
H103 H 0.229308 0.591026 0.518897 0.113 Uiso 1 1 calc R U . . .
C104 C 0.25284(19) 0.6022(6) 0.50327(18) 0.113(3) Uani 1 1 d . . . . .
H10C H 0.244414 0.636062 0.488458 0.170 Uiso 1 1 calc R U . . .
H10D H 0.264876 0.561917 0.501475 0.170 Uiso 1 1 calc R U . . .
H10E H 0.262270 0.640295 0.516954 0.170 Uiso 1 1 calc R U . . .
C105 C 0.24156(11) 0.6187(4) 0.59939(10) 0.0558(15) Uani 1 1 d . . . . .
H105 H 0.245880 0.677443 0.606392 0.067 Uiso 1 1 calc R U . . .
C106 C 0.24377(11) 0.5583(4) 0.62051(11) 0.0582(16) Uani 1 1 d . . . . .
C107 C 0.25672(12) 0.5886(5) 0.64498(11) 0.0599(16) Uani 1 1 d . . . . .
C108 C 0.25735(12) 0.5341(5) 0.66407(11) 0.0610(16) Uani 1 1 d . . . . .
C109 C 0.24496(13) 0.4522(5) 0.65830(12) 0.0646(17) Uani 1 1 d . . . . .
C110 C 0.23185(12) 0.4239(4) 0.63415(11) 0.0590(16) Uani 1 1 d . . . . .
C111 C 0.23194(12) 0.4793(4) 0.61628(12) 0.0584(16) Uani 1 1 d . . . . .
H111 H 0.223182 0.461047 0.599955 0.070 Uiso 1 1 calc R U . . .
C112 C 0.21160(12) 0.1909(5) 0.54624(11) 0.0616(16) Uani 1 1 d . . . . .
H11A H 0.207989 0.252406 0.546775 0.074 Uiso 1 1 calc R U . . .
H11B H 0.199593 0.158972 0.550830 0.074 Uiso 1 1 calc R U . . .
C113 C 0.20549(12) 0.1672(5) 0.51970(11) 0.0668(18) Uani 1 1 d . . . . .
H113 H 0.217362 0.201379 0.515162 0.080 Uiso 1 1 calc R U . . .
C114 C 0.21121(15) 0.0731(5) 0.51770(14) 0.083(2) Uani 1 1 d . . . . .
H11C H 0.196707 0.038213 0.516770 0.124 Uiso 1 1 calc R U . . .
H11D H 0.226836 0.056315 0.531945 0.124 Uiso 1 1 calc R U . . .
H11E H 0.213752 0.064249 0.503107 0.124 Uiso 1 1 calc R U . . .
C115 C 0.21618(13) 0.3396(5) 0.62773(11) 0.0637(17) Uani 1 1 d . . . . .
H115 H 0.214900 0.320466 0.642693 0.076 Uiso 1 1 calc R U . . .
C116 C 0.18811(13) 0.3516(5) 0.60781(13) 0.0726(19) Uani 1 1 d . . . . .
H11F H 0.182139 0.407898 0.610682 0.087 Uiso 1 1 calc R U . . .
H11G H 0.189084 0.355688 0.592158 0.087 Uiso 1 1 calc R U . . .
C117 C 0.1671(3) 0.2879(11) 0.6045(3) 0.180(6) Uani 1 1 d D . . . .
H117 H 0.168421 0.277961 0.621025 0.217 Uiso 1 1 calc R U . . .
C118 C 0.1695(4) 0.1983(14) 0.5949(4) 0.262(10) Uani 1 1 d . . . . .
H11H H 0.152369 0.172462 0.586695 0.393 Uiso 1 1 calc R U . . .
H11I H 0.180463 0.162041 0.608538 0.393 Uiso 1 1 calc R U . . .
H11J H 0.177146 0.203605 0.583566 0.393 Uiso 1 1 calc R U . . .
C119 C 0.34498(17) 0.4529(6) 0.96495(15) 0.103(3) Uani 1 1 d . . . . .
H11K H 0.343858 0.507865 0.972036 0.154 Uiso 1 1 calc R U . . .
H11L H 0.360507 0.422640 0.976049 0.154 Uiso 1 1 calc R U . . .
H11M H 0.329768 0.418482 0.962156 0.154 Uiso 1 1 calc R U . . .
C120 C 0.3039(2) 0.7444(7) 0.72292(16) 0.113(3) Uani 1 1 d . . . . .
C121 C 0.27029(13) 0.5621(5) 0.68960(12) 0.0658(17) Uani 1 1 d . . . . .
H121 H 0.269730 0.527638 0.702068 0.079 Uiso 1 1 calc R U . . .
C122 C 0.20757(19) 0.5446(7) 0.48376(17) 0.124(3) Uani 1 1 d . . . . .
H12A H 0.199062 0.600180 0.478911 0.186 Uiso 1 1 calc R U . . .
H12B H 0.196190 0.504935 0.486817 0.186 Uiso 1 1 calc R U . . .
H12C H 0.211375 0.522037 0.470810 0.186 Uiso 1 1 calc R U . . .
C123 C 0.21427(10) 0.6238(4) 0.57844(11) 0.0591(16) Uani 1 1 d . . . . .
H12D H 0.209580 0.567069 0.570613 0.071 Uiso 1 1 calc R U . . .
H12E H 0.214417 0.664728 0.566235 0.071 Uiso 1 1 calc R U . . .
C124 C 0.19347(12) 0.6517(5) 0.58648(12) 0.0640(17) Uani 1 1 d . . . . .
H124 H 0.192830 0.607390 0.597927 0.077 Uiso 1 1 calc R U . . .
C125 C 0.19839(15) 0.7362(6) 0.59927(14) 0.093(2) Uani 1 1 d . . . . .
H12F H 0.213365 0.768009 0.601835 0.111 Uiso 1 1 calc R U . . .
H12G H 0.186520 0.757856 0.604773 0.111 Uiso 1 1 calc R U . . .
C126 C 0.17809(14) 0.1918(6) 0.50226(12) 0.081(2) Uani 1 1 d . . . . .
H12H H 0.175638 0.183184 0.485602 0.122 Uiso 1 1 calc R U . . .
H12I H 0.175134 0.251972 0.504634 0.122 Uiso 1 1 calc R U . . .
H12J H 0.165885 0.156140 0.505320 0.122 Uiso 1 1 calc R U . . .
C127 C 0.16672(14) 0.6532(6) 0.56432(15) 0.092(2) Uani 1 1 d . . . . .
H12K H 0.167584 0.688637 0.551555 0.137 Uiso 1 1 calc R U . . .
H12L H 0.153943 0.677054 0.569123 0.137 Uiso 1 1 calc R U . . .
H12M H 0.161738 0.594972 0.558292 0.137 Uiso 1 1 calc R U . . .
C128 C 0.1399(3) 0.3308(14) 0.5898(3) 0.236(10) Uani 1 1 d D . . . .
H12N H 0.131933 0.307542 0.573314 0.354 Uiso 1 1 calc R U . . .
H12O H 0.142024 0.392664 0.589034 0.354 Uiso 1 1 calc R U . . .
H12P H 0.128853 0.318896 0.597793 0.354 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O1 C2 1.381(7) . ?
O2 C6 1.356(6) . ?
O3 C8 1.202(7) . ?
O4 C17 1.364(7) . ?
O5 C19 1.376(7) . ?
O6 C26 1.362(7) . ?
O7 C28 1.376(7) . ?
O8 C29 1.245(8) . ?
O9 C32 1.366(7) . ?
O10 C36 1.375(7) . ?
O11 C41 1.299(10) . ?
O12 C50 1.380(7) . ?
O13 C52 1.388(7) . ?
O14 C63 1.268(9) . ?
O15 C72 1.378(7) . ?
O16 C74 1.380(7) . ?
O17 C81 1.372(7) . ?
O18 C83 1.386(7) . ?
O19 C85 1.215(9) . ?
O20 C91 1.209(10) . ?
O21 C100 1.202(8) . ?
O22 C107 1.340(8) . ?
O23 C109 1.365(7) . ?
O24 C120 1.186(10) . ?
N1 C7 1.273(7) . ?
N1 N2 1.371(7) . ?
N2 C8 1.352(7) . ?
N3 C29 1.327(9) . ?
N3 N4 1.388(7) . ?
N4 C30 1.239(8) . ?
N5 C40 1.265(8) . ?
N5 N6 1.407(8) . ?
N6 C41 1.329(10) . ?
N7 C62 1.295(8) . ?
N7 N8 1.339(7) . ?
N8 C63 1.337(9) . ?
N9 C85 1.340(9) . ?
N9 N10 1.391(8) . ?
N10 C86 1.257(8) . ?
N11 C90 1.267(8) . ?
N11 N12 1.412(8) . ?
N12 C91 1.330(10) . ?
N13 C100 1.348(8) . ?
N13 N14 1.388(7) . ?
N14 C101 1.260(7) . ?
N15 C120 1.348(11) . ?
N15 N16 1.378(8) . ?
N16 C121 1.303(9) . ?
C1 C2 1.396(8) . ?
C1 C6 1.409(9) . ?
C1 C7 1.454(8) . ?
C2 C3 1.371(8) . ?
C3 C4 1.380(8) . ?
C3 C15 1.520(8) 2_656 ?
C4 C5 1.391(7) . ?
C5 C6 1.390(8) . ?
C5 C22 1.536(8) . ?
C8 C9 1.476(9) . ?
C9 C10 1.387(9) . ?
C9 C14 1.476(11) . ?
C10 C11 1.379(9) . ?
C11 C12 1.373(11) . ?
C11 C29 1.516(10) . ?
C12 C13 1.426(11) . ?
C13 C14 1.415(12) . ?
C15 C16 1.511(8) . ?
C15 C37 1.562(8) . ?
C16 C21 1.393(8) . ?
C16 C17 1.398(8) . ?
C17 C18 1.431(8) . ?
C18 C40 1.413(9) . ?
C18 C19 1.416(9) . ?
C19 C20 1.395(9) . ?
C20 C21 1.413(8) . ?
C20 C48 1.475(9) . ?
C22 C55 1.499(8) . ?
C22 C23 1.552(8) . ?
C23 C28 1.394(8) . ?
C23 C24 1.401(8) . ?
C24 C25 1.408(8) . ?
C25 C26 1.387(8) . ?
C25 C58 1.515(8) 2_656 ?
C26 C27 1.384(8) . ?
C27 C28 1.374(8) . ?
C27 C62 1.474(8) . ?
C30 C31 1.486(8) . ?
C31 C36 1.380(8) . ?
C31 C32 1.406(9) . ?
C32 C33 1.391(8) . ?
C33 C34 1.412(8) . ?
C33 C70 1.504(9) . ?
C34 C35 1.364(8) . ?
C35 C36 1.404(8) . ?
C35 C77 1.533(8) . ?
C37 C38 1.564(9) . ?
C38 C84 1.517(11) . ?
C38 C39 1.538(11) . ?
C41 C42 1.468(12) . ?
C42 C43 1.395(15) . ?
C42 C47 1.484(12) . ?
C43 C44 1.405(18) . ?
C44 C45 1.392(19) . ?
C45 C46 1.410(17) . ?
C46 C47 1.349(10) . ?
C46 C85 1.458(12) . ?
C48 C49 1.529(9) . ?
C48 C87 1.562(8) . ?
C49 C50 1.384(9) . ?
C49 C54 1.396(8) . ?
C50 C51 1.387(9) . ?
C51 C52 1.403(8) . ?
C51 C90 1.450(9) . ?
C52 C53 1.402(8) . ?
C53 C54 1.372(8) . ?
C53 C58 1.537(8) . ?
C55 C56 1.507(8) . ?
C56 C98 1.480(9) . ?
C56 C57 1.519(9) . ?
C58 C59 1.544(8) . ?
C59 C60 1.530(9) . ?
C60 C61 1.447(10) . ?
C60 C99 1.540(9) . ?
C63 C64 1.501(10) . ?
C64 C65 1.370(10) . ?
C64 C69 1.374(9) . ?
C65 C66 1.381(11) . ?
C66 C67 1.351(10) . ?
C67 C68 1.368(9) . ?
C68 C69 1.373(9) . ?
C68 C100 1.491(9) . ?
C70 C102 1.514(8) . ?
C70 C71 1.522(8) . ?
C71 C72 1.360(8) . ?
C71 C76 1.399(8) . ?
C72 C73 1.416(9) . ?
C73 C74 1.406(8) . ?
C73 C101 1.468(9) . ?
C74 C75 1.363(8) . ?
C75 C76 1.396(8) . ?
C75 C105 1.548(8) . ?
C77 C112 1.516(8) . ?
C77 C78 1.565(8) . ?
C78 C83 1.351(9) . ?
C78 C79 1.382(9) . ?
C79 C80 1.407(8) . ?
C80 C81 1.409(9) . ?
C80 C115 1.547(9) . ?
C81 C82 1.381(9) . ?
C82 C83 1.435(9) . ?
C82 C86 1.442(10) . ?
C87 C88 1.498(9) . ?
C88 C89 1.531(11) . ?
C88 C119 1.557(11) . ?
C91 C92 1.457(11) . ?
C92 C93 1.390(11) . ?
C92 C97 1.406(12) . ?
C93 C94 1.372(11) . ?
C94 C95 1.464(13) . ?
C94 C120 1.557(12) . ?
C95 C96 1.365(12) . ?
C96 C97 1.379(12) . ?
C102 C103 1.545(10) . ?
C103 C104 1.424(11) . ?
C103 C122 1.551(12) . ?
C105 C123 1.510(8) . ?
C105 C106 1.534(9) . ?
C106 C111 1.355(9) . ?
C106 C107 1.408(9) . ?
C107 C108 1.410(9) . ?
C108 C109 1.406(9) . ?
C108 C121 1.450(9) . ?
C109 C110 1.383(9) . ?
C110 C111 1.373(8) . ?
C110 C115 1.520(9) . ?
C112 C113 1.524(8) . ?
C113 C126 1.492(9) . ?
C113 C114 1.498(10) . ?
C115 C116 1.527(9) . ?
C116 C117 1.483(15) . ?
C117 C118 1.52(2) . ?
C117 C128 1.549(15) . ?
C123 C124 1.516(8) . ?
C124 C125 1.472(10) . ?
C124 C127 1.520(9) . ?

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
C7 N1 N2 119.2(5) . . ?
C8 N2 N1 118.5(5) . . ?
C29 N3 N4 118.8(6) . . ?
C30 N4 N3 117.4(6) . . ?
C40 N5 N6 118.9(6) . . ?
C41 N6 N5 118.7(7) . . ?
C62 N7 N8 117.0(5) . . ?
C63 N8 N7 121.3(6) . . ?
C85 N9 N10 117.6(6) . . ?
C86 N10 N9 116.7(6) . . ?
C90 N11 N12 118.6(6) . . ?
C91 N12 N11 117.1(7) . . ?
C100 N13 N14 117.9(6) . . ?
C101 N14 N13 118.3(6) . . ?
C120 N15 N16 115.0(7) . . ?
C121 N16 N15 117.3(6) . . ?
C2 C1 C6 118.1(6) . . ?
C2 C1 C7 120.2(6) . . ?
C6 C1 C7 121.7(5) . . ?
C3 C2 O1 122.3(5) . . ?
C3 C2 C1 122.1(6) . . ?
O1 C2 C1 115.6(5) . . ?
C2 C3 C4 118.1(5) . . ?
C2 C3 C15 122.5(5) . 2_656 ?
C4 C3 C15 119.3(5) . 2_656 ?
C3 C4 C5 122.9(6) . . ?
C6 C5 C4 117.8(6) . . ?
C6 C5 C22 122.0(5) . . ?
C4 C5 C22 120.2(5) . . ?
O2 C6 C5 118.1(6) . . ?
O2 C6 C1 120.9(5) . . ?
C5 C6 C1 121.0(5) . . ?
N1 C7 C1 118.7(6) . . ?
O3 C8 N2 121.1(6) . . ?
O3 C8 C9 121.6(6) . . ?
N2 C8 C9 117.3(6) . . ?
C10 C9 C8 118.0(6) . . ?
C10 C9 C14 119.4(7) . . ?
C8 C9 C14 122.6(6) . . ?
C11 C10 C9 121.7(7) . . ?
C12 C11 C10 121.9(7) . . ?
C12 C11 C29 117.6(7) . . ?
C10 C11 C29 120.4(7) . . ?
C11 C12 C13 118.1(8) . . ?
C14 C13 C12 122.6(9) . . ?
C13 C14 C9 116.0(8) . . ?
C16 C15 C3 111.9(5) . 2_656 ?
C16 C15 C37 110.1(5) . . ?
C3 C15 C37 112.2(5) 2_656 . ?
C21 C16 C17 117.3(6) . . ?
C21 C16 C15 123.3(5) . . ?
C17 C16 C15 119.4(5) . . ?
O4 C17 C16 117.3(5) . . ?
O4 C17 C18 119.7(5) . . ?
C16 C17 C18 122.9(6) . . ?
C40 C18 C19 121.2(6) . . ?
C40 C18 C17 123.1(6) . . ?
C19 C18 C17 115.7(5) . . ?
O5 C19 C20 122.8(6) . . ?
O5 C19 C18 113.2(5) . . ?
C20 C19 C18 124.0(6) . . ?
C19 C20 C21 116.3(6) . . ?
C19 C20 C48 119.7(6) . . ?
C21 C20 C48 123.9(6) . . ?
C16 C21 C20 123.7(6) . . ?
C55 C22 C5 111.6(5) . . ?
C55 C22 C23 116.0(5) . . ?
C5 C22 C23 110.6(5) . . ?
C28 C23 C24 117.9(6) . . ?
C28 C23 C22 121.4(5) . . ?
C24 C23 C22 120.6(5) . . ?
C23 C24 C25 121.8(5) . . ?
C26 C25 C24 117.3(5) . . ?
C26 C25 C58 119.6(5) . 2_656 ?
C24 C25 C58 123.0(5) . 2_656 ?
O6 C26 C27 119.9(5) . . ?
O6 C26 C25 118.0(5) . . ?
C27 C26 C25 122.0(6) . . ?
C28 C27 C26 119.4(5) . . ?
C28 C27 C62 117.8(6) . . ?
C26 C27 C62 122.8(6) . . ?
C27 C28 O7 116.7(5) . . ?
C27 C28 C23 121.6(6) . . ?
O7 C28 C23 121.7(5) . . ?
O8 C29 N3 123.8(7) . . ?
O8 C29 C11 120.5(7) . . ?
N3 C29 C11 115.5(7) . . ?
N4 C30 C31 119.8(6) . . ?
C36 C31 C32 119.1(5) . . ?
C36 C31 C30 120.4(6) . . ?
C32 C31 C30 120.5(5) . . ?
O9 C32 C33 123.3(6) . . ?
O9 C32 C31 115.4(5) . . ?
C33 C32 C31 121.4(5) . . ?
C32 C33 C34 116.1(6) . . ?
C32 C33 C70 121.7(5) . . ?
C34 C33 C70 122.1(5) . . ?
C35 C34 C33 124.5(6) . . ?
C34 C35 C36 117.0(5) . . ?
C34 C35 C77 122.2(5) . . ?
C36 C35 C77 120.8(6) . . ?
O10 C36 C31 121.3(5) . . ?
O10 C36 C35 117.0(5) . . ?
C31 C36 C35 121.7(6) . . ?
C15 C37 C38 111.4(5) . . ?
C84 C38 C39 111.1(7) . . ?
C84 C38 C37 112.5(6) . . ?
C39 C38 C37 109.7(6) . . ?
N5 C40 C18 119.1(6) . . ?
O11 C41 N6 123.8(7) . . ?
O11 C41 C42 117.0(8) . . ?
N6 C41 C42 119.2(8) . . ?
C43 C42 C41 118.9(9) . . ?
C43 C42 C47 119.3(9) . . ?
C41 C42 C47 121.5(8) . . ?
C42 C43 C44 119.4(12) . . ?
C45 C44 C43 118.6(14) . . ?
C44 C45 C46 122.2(12) . . ?
C47 C46 C45 119.8(10) . . ?
C47 C46 C85 118.1(8) . . ?
C45 C46 C85 121.1(9) . . ?
C46 C47 C42 119.1(8) . . ?
C20 C48 C49 112.6(5) . . ?
C20 C48 C87 113.2(5) . . ?
C49 C48 C87 108.7(5) . . ?
C50 C49 C54 116.7(6) . . ?
C50 C49 C48 121.2(5) . . ?
C54 C49 C48 122.0(5) . . ?
O12 C50 C49 117.6(6) . . ?
O12 C50 C51 120.1(6) . . ?
C49 C50 C51 122.3(6) . . ?
C50 C51 C52 118.3(6) . . ?
C50 C51 C90 121.9(6) . . ?
C52 C51 C90 119.8(6) . . ?
O13 C52 C53 122.3(5) . . ?
O13 C52 C51 116.2(5) . . ?
C53 C52 C51 121.5(6) . . ?
C54 C53 C52 116.8(5) . . ?
C54 C53 C58 120.9(5) . . ?
C52 C53 C58 122.2(5) . . ?
C53 C54 C49 124.2(6) . . ?
C22 C55 C56 118.3(5) . . ?
C98 C56 C55 114.8(5) . . ?
C98 C56 C57 110.5(5) . . ?
C55 C56 C57 112.0(6) . . ?
C25 C58 C53 109.8(5) 2_656 . ?
C25 C58 C59 113.5(5) 2_656 . ?
C53 C58 C59 110.9(4) . . ?
C60 C59 C58 114.5(5) . . ?
C61 C60 C59 114.0(6) . . ?
C61 C60 C99 112.3(6) . . ?
C59 C60 C99 107.7(6) . . ?
N7 C62 C27 120.2(6) . . ?
O14 C63 N8 120.9(7) . . ?
O14 C63 C64 121.8(7) . . ?
N8 C63 C64 117.3(7) . . ?
C65 C64 C69 119.1(6) . . ?
C65 C64 C63 119.8(7) . . ?
C69 C64 C63 121.1(7) . . ?
C64 C65 C66 119.1(7) . . ?
C67 C66 C65 121.5(7) . . ?
C66 C67 C68 119.8(6) . . ?
C67 C68 C69 119.3(6) . . ?
C67 C68 C100 124.8(6) . . ?
C69 C68 C100 115.9(6) . . ?
C64 C69 C68 121.2(6) . . ?
C33 C70 C102 112.0(5) . . ?
C33 C70 C71 110.6(5) . . ?
C102 C70 C71 115.5(5) . . ?
C72 C71 C76 116.7(6) . . ?
C72 C71 C70 121.4(5) . . ?
C76 C71 C70 121.8(5) . . ?
C71 C72 O15 118.6(6) . . ?
C71 C72 C73 122.7(5) . . ?
O15 C72 C73 118.7(5) . . ?
C74 C73 C72 117.0(6) . . ?
C74 C73 C101 120.7(6) . . ?
C72 C73 C101 122.3(5) . . ?
C75 C74 O16 123.4(5) . . ?
C75 C74 C73 122.6(6) . . ?
O16 C74 C73 114.0(6) . . ?
C74 C75 C76 117.0(5) . . ?
C74 C75 C105 121.9(5) . . ?
C76 C75 C105 121.0(5) . . ?
C75 C76 C71 123.8(6) . . ?
C112 C77 C35 111.1(5) . . ?
C112 C77 C78 113.5(5) . . ?
C35 C77 C78 110.7(5) . . ?
C83 C78 C79 119.9(6) . . ?
C83 C78 C77 119.5(6) . . ?
C79 C78 C77 120.6(6) . . ?
C78 C79 C80 121.9(6) . . ?
C79 C80 C81 116.9(6) . . ?
C79 C80 C115 123.1(6) . . ?
C81 C80 C115 119.9(5) . . ?
O17 C81 C82 121.2(6) . . ?
O17 C81 C80 116.5(6) . . ?
C82 C81 C80 122.3(6) . . ?
C81 C82 C83 117.6(6) . . ?
C81 C82 C86 122.3(6) . . ?
C83 C82 C86 120.0(6) . . ?
C78 C83 O18 125.3(5) . . ?
C78 C83 C82 121.3(6) . . ?
O18 C83 C82 113.4(6) . . ?
O19 C85 N9 121.1(8) . . ?
O19 C85 C46 120.0(8) . . ?
N9 C85 C46 118.5(8) . . ?
N10 C86 C82 119.9(7) . . ?
C88 C87 C48 116.4(6) . . ?
C87 C88 C89 112.2(6) . . ?
C87 C88 C119 109.1(6) . . ?
C89 C88 C119 109.3(6) . . ?
N11 C90 C51 118.0(7) . . ?
O20 C91 N12 121.5(8) . . ?
O20 C91 C92 121.3(8) . . ?
N12 C91 C92 117.1(8) . . ?
C93 C92 C97 119.4(8) . . ?
C93 C92 C91 117.5(8) . . ?
C97 C92 C91 122.8(8) . . ?
C94 C93 C92 119.3(8) . . ?
C93 C94 C95 121.7(8) . . ?
C93 C94 C120 120.0(9) . . ?
C95 C94 C120 118.2(8) . . ?
C96 C95 C94 116.7(9) . . ?
C95 C96 C97 121.6(9) . . ?
C96 C97 C92 121.0(8) . . ?
O21 C100 N13 120.5(6) . . ?
O21 C100 C68 122.2(6) . . ?
N13 C100 C68 117.3(7) . . ?
N14 C101 C73 118.6(6) . . ?
C70 C102 C103 115.9(6) . . ?
C104 C103 C102 118.1(8) . . ?
C104 C103 C122 112.1(8) . . ?
C102 C103 C122 106.5(7) . . ?
C123 C105 C106 114.1(5) . . ?
C123 C105 C75 113.4(5) . . ?
C106 C105 C75 109.3(5) . . ?
C111 C106 C107 118.8(6) . . ?
C111 C106 C105 122.0(6) . . ?
C107 C106 C105 119.0(6) . . ?
O22 C107 C106 119.2(6) . . ?
O22 C107 C108 122.5(6) . . ?
C106 C107 C108 118.3(6) . . ?
C109 C108 C107 119.7(6) . . ?
C109 C108 C121 119.5(6) . . ?
C107 C108 C121 120.7(6) . . ?
O23 C109 C110 123.9(6) . . ?
O23 C109 C108 114.7(6) . . ?
C110 C109 C108 121.4(6) . . ?
C111 C110 C109 116.5(6) . . ?
C111 C110 C115 121.9(6) . . ?
C109 C110 C115 121.4(6) . . ?
C106 C111 C110 125.2(6) . . ?
C77 C112 C113 116.4(5) . . ?
C126 C113 C114 112.5(6) . . ?
C126 C113 C112 111.7(5) . . ?
C114 C113 C112 110.9(6) . . ?
C110 C115 C116 112.8(6) . . ?
C110 C115 C80 109.1(5) . . ?
C116 C115 C80 113.9(5) . . ?
C117 C116 C115 121.6(8) . . ?
C116 C117 C118 116.8(15) . . ?
C116 C117 C128 109.6(12) . . ?
C118 C117 C128 113.5(16) . . ?
O24 C120 N15 127.9(8) . . ?
O24 C120 C94 120.9(10) . . ?
N15 C120 C94 110.5(8) . . ?
N16 C121 C108 118.8(6) . . ?
C105 C123 C124 113.6(5) . . ?
C125 C124 C123 114.9(6) . . ?
C125 C124 C127 109.5(6) . . ?
C123 C124 C127 109.7(5) . . ?

_refine_diff_density_max         0.422
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.076


