# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_CPOC-107
_database_code_depnum_ccdc_archive 'CCDC 2255900'
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             
;
2023-04-13 deposited with the CCDC.	2023-09-20 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            'C116 H128 N32 O16'
_chemical_formula_weight         2226.50

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                   16.7240(4)
_cell_length_b                   16.8793(4)
_cell_length_c                   33.1977(8)
_cell_angle_alpha                95.303(2)
_cell_angle_beta                 102.508(2)
_cell_angle_gamma                102.390(2)
_cell_volume                     8840.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    25182
_cell_measurement_theta_min      2.6760
_cell_measurement_theta_max      64.8560

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.836
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.473
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72802
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            103179
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.709
_diffrn_reflns_theta_max         65.442
_diffrn_reflns_theta_full        65.442
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             29600
_reflns_number_gt                21530
_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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         29600
_refine_ls_number_parameters     1494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2177
_refine_ls_R_factor_gt           0.1931
_refine_ls_wR_factor_ref         0.5540
_refine_ls_wR_factor_gt          0.5349
_refine_ls_goodness_of_fit_ref   2.350
_refine_ls_restrained_S_all      2.350
_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
O1 O 0.0450(3) -0.0793(3) 0.37503(18) 0.0554(13) Uani 1 1 d . . . . .
O2A O 0.2455(3) -0.0614(3) 0.29443(18) 0.0535(13) Uani 1 1 d . . . . .
H2A1 H 0.297039 -0.052230 0.290755 0.064 Uiso 1 1 d R U . . .
O3 O 0.3837(3) 0.0447(3) 0.28547(19) 0.0601(14) Uani 1 1 d . . . . .
O4A O 0.4773(3) 0.3311(3) 0.33287(17) 0.0552(13) Uani 1 1 d . . . . .
H4A1 H 0.489917 0.374559 0.351972 0.066 Uiso 1 1 d R U . . .
O5 O 0.4297(4) 0.4280(3) 0.3798(2) 0.0633(15) Uani 1 1 d . . . . .
O6A O 0.2112(3) 0.4167(3) 0.45099(19) 0.0580(14) Uani 1 1 d . . . . .
H6A1 H 0.186018 0.403263 0.470935 0.070 Uiso 1 1 d R U . . .
O7 O 0.0984(3) 0.3035(3) 0.47216(18) 0.0592(14) Uani 1 1 d . . . . .
O8A O 0.0008(3) 0.0179(4) 0.4232(3) 0.084(2) Uani 1 1 d . . . . .
H8A1 H 0.008058 -0.032034 0.418718 0.101 Uiso 1 1 d R U . . .
O9A O -0.3949(4) 0.0818(3) 0.08877(19) 0.0603(15) Uani 1 1 d . . . . .
H9A2 H -0.441700 0.092485 0.093238 0.072 Uiso 1 1 d R U . . .
O10 O -0.1616(3) 0.1327(3) 0.02771(18) 0.0530(13) Uani 1 1 d . . . . .
O11A O -0.0354(3) 0.2578(3) 0.03137(18) 0.0586(14) Uani 1 1 d . . . . .
H11H H -0.072344 0.215554 0.015190 0.070 Uiso 1 1 d R U . . .
O12 O 0.0438(3) 0.5321(3) 0.09598(17) 0.0540(13) Uani 1 1 d . . . . .
O13A O -0.0087(3) 0.6317(3) 0.14518(17) 0.0557(13) Uani 1 1 d . . . . .
H13A H 0.012870 0.629779 0.123272 0.067 Uiso 1 1 d R U . . .
O14 O -0.2385(3) 0.5837(3) 0.20938(16) 0.0518(12) Uani 1 1 d . . . . .
O15A O -0.3544(4) 0.4430(3) 0.21025(17) 0.0563(13) Uani 1 1 d . . . . .
H15A H -0.338417 0.496646 0.211952 0.068 Uiso 1 1 d R U . . .
O16 O -0.4484(3) 0.1739(3) 0.13820(17) 0.0520(13) Uani 1 1 d . . . . .
N1 N 0.0031(3) -0.1177(4) 0.2947(2) 0.0441(14) Uani 1 1 d . . . . .
H1 H -0.013374 -0.113673 0.318085 0.053 Uiso 1 1 calc R U . . .
N2 N -0.0423(4) -0.1518(4) 0.2210(2) 0.0526(16) Uani 1 1 d . . . . .
N3 N -0.1392(4) -0.1714(5) 0.2590(2) 0.0654(19) Uani 1 1 d . . . . .
H3 H -0.161612 -0.172739 0.280705 0.079 Uiso 1 1 calc R U . . .
N4 N -0.1773(4) -0.1928(5) 0.2189(2) 0.066(2) Uani 1 1 d . . . . .
N5 N -0.0518(7) -0.0929(6) 0.1208(3) 0.086(3) Uani 1 1 d . . . . .
N6 N -0.0658(6) -0.0304(5) 0.1006(3) 0.079(2) Uani 1 1 d . . . . .
H6 H -0.028212 0.003860 0.091699 0.095 Uiso 1 1 calc R U . . .
N7 N -0.1890(5) -0.0874(5) 0.1135(2) 0.070(2) Uani 1 1 d . . . . .
N8 N -0.1767(4) 0.0263(4) 0.0757(2) 0.0478(15) Uani 1 1 d . . . . .
H8 H -0.150820 0.050445 0.058108 0.057 Uiso 1 1 calc R U . . .
N9 N 0.3895(4) 0.1509(4) 0.2350(2) 0.0504(16) Uani 1 1 d . . . . .
H9 H 0.376676 0.098815 0.238167 0.060 Uiso 1 1 calc R U . . .
N10 N 0.3384(5) 0.1196(4) 0.1621(2) 0.0583(17) Uani 1 1 d . . . . .
H10 H 0.318897 0.066379 0.160548 0.070 Uiso 1 1 calc R U . . .
N11 N 0.3364(5) 0.1632(5) 0.1306(3) 0.075(2) Uani 1 1 d . . . . .
N12 N 0.3985(3) 0.2519(4) 0.18838(19) 0.0482(15) Uani 1 1 d . . . . .
N13 N 0.3426(4) 0.4295(4) 0.1585(2) 0.0613(18) Uani 1 1 d . . . . .
N14 N 0.2762(4) 0.4683(5) 0.1534(2) 0.0613(18) Uani 1 1 d . . . . .
H14 H 0.272403 0.513108 0.167912 0.074 Uiso 1 1 calc R U . . .
N15 N 0.2456(3) 0.3578(4) 0.10433(19) 0.0440(14) Uani 1 1 d . . . . .
N16 N 0.1427(4) 0.4364(4) 0.1066(2) 0.0527(16) Uani 1 1 d . . . . .
H16 H 0.133334 0.484179 0.114412 0.063 Uiso 1 1 calc R U . . .
N17 N 0.3218(4) 0.5192(4) 0.3679(2) 0.0569(16) Uani 1 1 d . . . . .
H17 H 0.361630 0.500939 0.359244 0.068 Uiso 1 1 calc R U . . .
N18 N 0.3222(4) 0.6133(4) 0.3180(2) 0.0581(17) Uani 1 1 d . . . . .
H18 H 0.354759 0.596798 0.303080 0.070 Uiso 1 1 calc R U . . .
N19 N 0.2829(5) 0.6773(5) 0.3146(3) 0.082(2) Uani 1 1 d . . . . .
N20 N 0.2448(4) 0.6232(4) 0.3661(2) 0.0512(16) Uani 1 1 d . . . . .
N21 N 0.0499(6) 0.6809(10) 0.3508(3) 0.123(4) Uani 1 1 d . . . . .
N22 N -0.0309(5) 0.6590(10) 0.3224(3) 0.134(5) Uani 1 1 d . . . . .
H22 H -0.079945 0.641595 0.328256 0.161 Uiso 1 1 calc R U . . .
N23 N 0.0636(4) 0.6968(4) 0.2892(2) 0.0488(15) Uani 1 1 d . . . . .
N24 N -0.0828(4) 0.6426(4) 0.2507(2) 0.0521(16) Uani 1 1 d . . . . .
H24 H -0.136157 0.629077 0.251607 0.063 Uiso 1 1 calc R U . . .
N25 N -0.0552(4) 0.2381(5) 0.4316(2) 0.0564(17) Uani 1 1 d . . . . .
H25 H -0.016331 0.281593 0.445350 0.068 Uiso 1 1 calc R U . . .
N26 N -0.1547(5) 0.3144(6) 0.4163(3) 0.099(3) Uani 1 1 d . . . . .
H26 H -0.122052 0.359384 0.432139 0.119 Uiso 1 1 calc R U . . .
N27 N -0.2315(8) 0.3095(9) 0.3923(3) 0.139(5) Uani 1 1 d . . . . .
N28 N -0.2031(4) 0.1811(5) 0.3941(2) 0.063(2) Uani 1 1 d . . . . .
N29 N -0.3945(6) 0.0851(5) 0.2940(3) 0.083(3) Uani 1 1 d . . . . .
N30 N -0.4116(5) 0.0938(5) 0.2563(3) 0.084(3) Uani 1 1 d . . . . .
H30 H -0.431790 0.054708 0.234705 0.101 Uiso 1 1 calc R U . . .
N31 N -0.3719(4) 0.2179(5) 0.2922(2) 0.0568(17) Uani 1 1 d . . . . .
N32 N -0.4035(5) 0.2052(6) 0.2181(3) 0.088(3) Uani 1 1 d . . . . .
H32 H -0.421755 0.169591 0.195065 0.106 Uiso 1 1 calc R U . . .
C1 C 0.2931(5) -0.0204(4) 0.3687(2) 0.0466(17) Uani 1 1 d . . . . .
C2 C 0.2334(4) -0.0492(4) 0.3324(2) 0.0448(17) Uani 1 1 d . . . . .
C3 C 0.1455(5) -0.0685(4) 0.3341(2) 0.0524(19) Uani 1 1 d . . . . .
C4 C 0.1263(6) -0.0588(5) 0.3732(3) 0.058(2) Uani 1 1 d . . . . .
C5 C 0.1894(5) -0.0277(5) 0.4115(2) 0.0514(19) Uani 1 1 d . . . . .
C6 C 0.2716(4) -0.0095(4) 0.4051(2) 0.0430(17) Uani 1 1 d . . . . .
H6A H 0.316516 0.012684 0.429055 0.052 Uiso 1 1 calc R U . . .
C7 C 0.1645(4) -0.0138(4) 0.4510(2) 0.0484(19) Uani 1 1 d . . . . .
H7 H 0.110523 -0.055062 0.448882 0.058 Uiso 1 1 calc R U . . .
C8 C 0.2315(5) -0.0289(6) 0.4881(3) 0.065(2) Uani 1 1 d . . . . .
H8A H 0.286006 0.009754 0.489557 0.079 Uiso 1 1 calc R U . . .
H8B H 0.214576 -0.014957 0.514191 0.079 Uiso 1 1 calc R U . . .
C9 C 0.2451(6) -0.1103(5) 0.4873(3) 0.062(2) Uani 1 1 d . . . . .
H9A H 0.271275 -0.118995 0.463357 0.075 Uiso 1 1 calc R U . . .
C10 C 0.3111(5) -0.1136(6) 0.5266(3) 0.069(2) Uani 1 1 d . . . . .
H10A H 0.361515 -0.069226 0.529700 0.103 Uiso 1 1 calc R U . . .
H10B H 0.326292 -0.166514 0.524378 0.103 Uiso 1 1 calc R U . . .
H10C H 0.287739 -0.107269 0.551065 0.103 Uiso 1 1 calc R U . . .
C11 C 0.1706(9) -0.1836(9) 0.4815(5) 0.112(4) Uani 1 1 d . . . . .
H11A H 0.144600 -0.179621 0.505187 0.169 Uiso 1 1 calc R U . . .
H11B H 0.190136 -0.234235 0.480040 0.169 Uiso 1 1 calc R U . . .
H11C H 0.128910 -0.184064 0.455647 0.169 Uiso 1 1 calc R U . . .
C12 C 0.1465(5) 0.0711(5) 0.4562(3) 0.060(2) Uani 1 1 d . . . . .
C13 C 0.0667(6) 0.0795(6) 0.4423(3) 0.065(2) Uani 1 1 d . . . . .
C14 C 0.0460(5) 0.1583(5) 0.4480(2) 0.0526(19) Uani 1 1 d . . . . .
C15 C 0.1131(5) 0.2282(5) 0.4666(3) 0.056(2) Uani 1 1 d . . . . .
C16 C 0.1976(5) 0.2185(5) 0.4814(3) 0.059(2) Uani 1 1 d . . . . .
C17 C 0.2098(5) 0.1426(4) 0.4758(2) 0.0478(17) Uani 1 1 d . . . . .
H17A H 0.265428 0.136320 0.485760 0.057 Uiso 1 1 calc R U . . .
C18 C 0.2680(5) 0.2975(5) 0.5016(2) 0.0542(19) Uani 1 1 d . . . . .
H18A H 0.240752 0.339554 0.512271 0.065 Uiso 1 1 calc R U . . .
C19 C 0.3308(4) 0.2786(4) 0.5390(2) 0.0462(17) Uani 1 1 d . . . . .
H19A H 0.361552 0.239743 0.529101 0.055 Uiso 1 1 calc R U . . .
H19B H 0.300028 0.253446 0.558748 0.055 Uiso 1 1 calc R U . . .
C20 C 0.3960(6) 0.3633(5) 0.5617(4) 0.082(3) Uani 1 1 d . . . . .
H20 H 0.420334 0.395643 0.541514 0.099 Uiso 1 1 calc R U . . .
C21 C 0.4636(7) 0.3378(6) 0.5933(4) 0.089(3) Uani 1 1 d . . . . .
H21A H 0.504700 0.386849 0.609433 0.133 Uiso 1 1 calc R U . . .
H21B H 0.492362 0.304307 0.578456 0.133 Uiso 1 1 calc R U . . .
H21C H 0.436936 0.305885 0.612102 0.133 Uiso 1 1 calc R U . . .
C22 C 0.3509(7) 0.4121(8) 0.5873(4) 0.100(4) Uani 1 1 d . . . . .
H22A H 0.329920 0.378924 0.607255 0.150 Uiso 1 1 calc R U . . .
H22B H 0.303352 0.425452 0.568468 0.150 Uiso 1 1 calc R U . . .
H22C H 0.390663 0.462881 0.602415 0.150 Uiso 1 1 calc R U . . .
C23 C 0.3102(4) 0.3307(5) 0.4688(3) 0.0521(19) Uani 1 1 d . . . . .
C24 C 0.2770(6) 0.3854(6) 0.4461(2) 0.059(2) Uani 1 1 d . . . . .
C25 C 0.3214(5) 0.4205(5) 0.4161(3) 0.0524(19) Uani 1 1 d . . . . .
C26 C 0.3914(5) 0.3994(5) 0.4082(2) 0.0511(18) Uani 1 1 d . . . . .
C27 C 0.4224(4) 0.3369(4) 0.4284(2) 0.0483(18) Uani 1 1 d . . . . .
C28 C 0.3787(5) 0.3062(5) 0.4590(2) 0.0511(19) Uani 1 1 d . . . . .
H28 H 0.398542 0.265724 0.473690 0.061 Uiso 1 1 calc R U . . .
C29 C 0.4959(5) 0.3062(5) 0.4195(3) 0.056(2) Uani 1 1 d . . . . .
H29 H 0.531127 0.351853 0.409177 0.067 Uiso 1 1 calc R U . . .
C30 C 0.5548(5) 0.2859(5) 0.4582(3) 0.055(2) Uani 1 1 d . . . . .
H30A H 0.520896 0.241624 0.469460 0.066 Uiso 1 1 calc R U . . .
H30B H 0.598642 0.263547 0.448587 0.066 Uiso 1 1 calc R U . . .
C31 C 0.5973(6) 0.3523(7) 0.4925(4) 0.083(3) Uani 1 1 d . . . . .
H31 H 0.551328 0.368643 0.503666 0.099 Uiso 1 1 calc R U . . .
C32 C 0.6509(8) 0.3296(7) 0.5271(4) 0.102(4) Uani 1 1 d . . . . .
H32A H 0.690491 0.378956 0.543936 0.153 Uiso 1 1 calc R U . . .
H32B H 0.682585 0.292975 0.516771 0.153 Uiso 1 1 calc R U . . .
H32C H 0.616450 0.301406 0.544313 0.153 Uiso 1 1 calc R U . . .
C33 C 0.6432(14) 0.4252(8) 0.4816(5) 0.153(7) Uani 1 1 d . . . . .
H33A H 0.673594 0.463586 0.506972 0.230 Uiso 1 1 calc R U . . .
H33B H 0.603939 0.450562 0.463892 0.230 Uiso 1 1 calc R U . . .
H33C H 0.683730 0.411534 0.466375 0.230 Uiso 1 1 calc R U . . .
C34 C 0.4603(4) 0.2387(4) 0.3833(3) 0.0500(18) Uani 1 1 d . . . . .
C35 C 0.4589(5) 0.2534(5) 0.3434(3) 0.055(2) Uani 1 1 d . . . . .
C36 C 0.4312(4) 0.1865(5) 0.3083(2) 0.0524(19) Uani 1 1 d . . . . .
C37 C 0.4097(4) 0.1040(4) 0.3168(2) 0.0390(15) Uani 1 1 d . . . . .
C38 C 0.4122(4) 0.0890(4) 0.3576(2) 0.0412(16) Uani 1 1 d . . . . .
C39 C 0.4384(4) 0.1537(4) 0.3899(3) 0.0459(18) Uani 1 1 d . . . . .
H39 H 0.442263 0.142041 0.417598 0.055 Uiso 1 1 calc R U . . .
C40 C 0.3878(4) 0.0016(4) 0.3660(2) 0.0448(17) Uani 1 1 d . . . . .
H40 H 0.391363 -0.034407 0.341110 0.054 Uiso 1 1 calc R U . . .
C41 C 0.4508(4) -0.0158(5) 0.4044(2) 0.0474(18) Uani 1 1 d . . . . .
H41A H 0.508186 -0.001543 0.399563 0.057 Uiso 1 1 calc R U . . .
H41B H 0.450686 0.021538 0.429194 0.057 Uiso 1 1 calc R U . . .
C42 C 0.4347(5) -0.0991(6) 0.4141(3) 0.066(2) Uani 1 1 d . . . . .
H42 H 0.377878 -0.113808 0.420297 0.079 Uiso 1 1 calc R U . . .
C43 C 0.5025(7) -0.1094(7) 0.4518(3) 0.088(3) Uani 1 1 d . . . . .
H43A H 0.558787 -0.086346 0.447818 0.132 Uiso 1 1 calc R U . . .
H43B H 0.496103 -0.167840 0.454033 0.132 Uiso 1 1 calc R U . . .
H43C H 0.495639 -0.080682 0.477362 0.132 Uiso 1 1 calc R U . . .
C44 C 0.4380(10) -0.1628(6) 0.3767(4) 0.125(6) Uani 1 1 d . . . . .
H44A H 0.387829 -0.169440 0.353882 0.187 Uiso 1 1 calc R U . . .
H44B H 0.439582 -0.215775 0.386291 0.187 Uiso 1 1 calc R U . . .
H44C H 0.488764 -0.142574 0.366848 0.187 Uiso 1 1 calc R U . . .
C45 C -0.3785(4) 0.1963(4) 0.0511(2) 0.0418(16) Uani 1 1 d . . . . .
C46 C -0.3507(5) 0.1280(4) 0.0658(3) 0.0493(18) Uani 1 1 d . . . . .
C47 C -0.2771(4) 0.1092(4) 0.0595(2) 0.0442(16) Uani 1 1 d . . . . .
C48 C -0.2302(4) 0.1545(4) 0.0344(2) 0.0439(17) Uani 1 1 d . . . . .
C49 C -0.2548(4) 0.2198(4) 0.0177(3) 0.053(2) Uani 1 1 d . . . . .
C50 C -0.3272(4) 0.2389(4) 0.0270(2) 0.0427(17) Uani 1 1 d . . . . .
H50 H -0.343456 0.284809 0.016206 0.051 Uiso 1 1 calc R U . . .
C51 C -0.2052(5) 0.2681(4) -0.0067(2) 0.0477(18) Uani 1 1 d . . . . .
H51 H -0.173879 0.230365 -0.017836 0.057 Uiso 1 1 calc R U . . .
C52 C -0.2584(4) 0.2928(4) -0.0465(2) 0.0424(16) Uani 1 1 d . . . . .
H52A H -0.300428 0.243315 -0.062529 0.051 Uiso 1 1 calc R U . . .
H52B H -0.289737 0.331990 -0.037495 0.051 Uiso 1 1 calc R U . . .
C53 C -0.2047(5) 0.3327(5) -0.0759(3) 0.058(2) Uani 1 1 d . . . . .
H53 H -0.165779 0.385504 -0.060656 0.069 Uiso 1 1 calc R U . . .
C54 C -0.2595(7) 0.3489(8) -0.1123(3) 0.084(3) Uani 1 1 d . . . . .
H54A H -0.225606 0.374173 -0.130501 0.127 Uiso 1 1 calc R U . . .
H54B H -0.292375 0.386194 -0.103875 0.127 Uiso 1 1 calc R U . . .
H54C H -0.297877 0.297314 -0.127373 0.127 Uiso 1 1 calc R U . . .
C55 C -0.1526(7) 0.2754(5) -0.0887(3) 0.073(3) Uani 1 1 d . . . . .
H55A H -0.188738 0.219965 -0.098073 0.110 Uiso 1 1 calc R U . . .
H55B H -0.106773 0.274522 -0.064811 0.110 Uiso 1 1 calc R U . . .
H55C H -0.128678 0.294935 -0.111488 0.110 Uiso 1 1 calc R U . . .
C56 C -0.1392(4) 0.3378(4) 0.0181(2) 0.0463(17) Uani 1 1 d . . . . .
C57 C -0.0567(4) 0.3290(5) 0.0373(3) 0.0502(19) Uani 1 1 d . . . . .
C58 C 0.0049(5) 0.3956(4) 0.0629(3) 0.0496(18) Uani 1 1 d . . . . .
C59 C -0.0138(4) 0.4729(4) 0.0702(2) 0.0420(16) Uani 1 1 d . . . . .
C60 C -0.0969(4) 0.4860(5) 0.0529(2) 0.0444(16) Uani 1 1 d . . . . .
C61 C -0.1517(4) 0.4171(4) 0.0273(2) 0.0389(15) Uani 1 1 d . . . . .
H61 H -0.205459 0.424419 0.014052 0.047 Uiso 1 1 calc R U . . .
C62 C -0.1170(5) 0.5637(4) 0.0619(2) 0.0483(18) Uani 1 1 d . . . . .
H62 H -0.061801 0.605164 0.067823 0.058 Uiso 1 1 calc R U . . .
C63 C -0.1731(5) 0.5900(5) 0.0258(2) 0.0464(17) Uani 1 1 d . . . . .
H63A H -0.228532 0.549841 0.018200 0.056 Uiso 1 1 calc R U . . .
H63B H -0.147813 0.586547 0.001513 0.056 Uiso 1 1 calc R U . . .
C64 C -0.1888(5) 0.6769(5) 0.0327(3) 0.056(2) Uani 1 1 d . . . . .
H64 H -0.208138 0.682111 0.059064 0.067 Uiso 1 1 calc R U . . .
C65 C -0.1047(6) 0.7407(5) 0.0392(3) 0.069(2) Uani 1 1 d . . . . .
H65A H -0.079425 0.731243 0.015709 0.103 Uiso 1 1 calc R U . . .
H65B H -0.066164 0.735782 0.065152 0.103 Uiso 1 1 calc R U . . .
H65C H -0.114766 0.795903 0.040882 0.103 Uiso 1 1 calc R U . . .
C66 C -0.2579(8) 0.6928(7) -0.0026(3) 0.086(4) Uani 1 1 d . . . . .
H66A H -0.259613 0.750641 0.001593 0.128 Uiso 1 1 calc R U . . .
H66B H -0.312813 0.658176 -0.002310 0.128 Uiso 1 1 calc R U . . .
H66C H -0.245140 0.679846 -0.029573 0.128 Uiso 1 1 calc R U . . .
C67 C -0.1463(4) 0.5711(4) 0.1026(3) 0.0460(18) Uani 1 1 d . . . . .
C68 C -0.0917(5) 0.6024(4) 0.1405(2) 0.0427(16) Uani 1 1 d . . . . .
C69 C -0.1218(4) 0.6076(4) 0.1768(2) 0.0427(16) Uani 1 1 d . . . . .
C70 C -0.2088(5) 0.5806(4) 0.1748(2) 0.0445(16) Uani 1 1 d . . . . .
C71 C -0.2664(5) 0.5467(4) 0.1353(2) 0.0444(17) Uani 1 1 d . . . . .
C72 C -0.2332(4) 0.5419(4) 0.1004(2) 0.0421(16) Uani 1 1 d . . . . .
H72 H -0.270404 0.517989 0.074115 0.050 Uiso 1 1 calc R U . . .
C73 C -0.3596(4) 0.5176(4) 0.1326(2) 0.0381(15) Uani 1 1 d . . . . .
H73 H -0.370774 0.546082 0.157869 0.046 Uiso 1 1 calc R U . . .
C74 C -0.4159(4) 0.5419(5) 0.0935(2) 0.0414(16) Uani 1 1 d . . . . .
H74A H -0.393563 0.600571 0.092082 0.050 Uiso 1 1 calc R U . . .
H74B H -0.410708 0.509825 0.068021 0.050 Uiso 1 1 calc R U . . .
C75 C -0.5072(5) 0.5280(5) 0.0934(3) 0.0517(19) Uani 1 1 d . . . . .
H75 H -0.526572 0.470334 0.098415 0.062 Uiso 1 1 calc R U . . .
C76 C -0.5575(6) 0.5355(6) 0.0511(3) 0.068(2) Uani 1 1 d . . . . .
H76A H -0.533817 0.588393 0.043120 0.102 Uiso 1 1 calc R U . . .
H76B H -0.616310 0.531966 0.051989 0.102 Uiso 1 1 calc R U . . .
H76C H -0.555139 0.491006 0.030515 0.102 Uiso 1 1 calc R U . . .
C77 C -0.5273(5) 0.5841(7) 0.1267(3) 0.071(3) Uani 1 1 d . . . . .
H77A H -0.494568 0.579289 0.154267 0.107 Uiso 1 1 calc R U . . .
H77B H -0.587665 0.567924 0.125645 0.107 Uiso 1 1 calc R U . . .
H77C H -0.512515 0.640985 0.121484 0.107 Uiso 1 1 calc R U . . .
C78 C -0.3825(4) 0.4247(5) 0.1349(3) 0.0484(18) Uani 1 1 d . . . . .
C79 C -0.3795(4) 0.3969(4) 0.1729(3) 0.0461(18) Uani 1 1 d . . . . .
C80 C -0.3995(4) 0.3109(5) 0.1738(3) 0.0533(19) Uani 1 1 d . . . . .
C81 C -0.4274(4) 0.2528(5) 0.1365(3) 0.053(2) Uani 1 1 d . . . . .
C82 C -0.4286(4) 0.2841(5) 0.0985(2) 0.0491(18) Uani 1 1 d . . . . .
C83 C -0.4062(4) 0.3685(5) 0.0993(2) 0.0436(17) Uani 1 1 d . . . . .
H83 H -0.407419 0.388712 0.073414 0.052 Uiso 1 1 calc R U . . .
C84 C -0.4545(5) 0.2205(4) 0.0589(3) 0.054(2) Uani 1 1 d . . . . .
H84 H -0.491609 0.170611 0.065159 0.064 Uiso 1 1 calc R U . . .
C85 C -0.5080(5) 0.2490(5) 0.0203(2) 0.0477(17) Uani 1 1 d . . . . .
H85A H -0.559213 0.260132 0.027712 0.057 Uiso 1 1 calc R U . . .
H85B H -0.474534 0.301420 0.015261 0.057 Uiso 1 1 calc R U . . .
C86 C -0.5352(5) 0.1899(6) -0.0199(3) 0.067(2) Uani 1 1 d . . . . .
H86 H -0.483130 0.185405 -0.029192 0.080 Uiso 1 1 calc R U . . .
C87 C -0.5913(6) 0.2176(6) -0.0542(3) 0.069(2) Uani 1 1 d . . . . .
H87A H -0.649730 0.201720 -0.051677 0.104 Uiso 1 1 calc R U . . .
H87B H -0.587243 0.191951 -0.081118 0.104 Uiso 1 1 calc R U . . .
H87C H -0.573789 0.277350 -0.052208 0.104 Uiso 1 1 calc R U . . .
C88 C -0.5793(7) 0.1018(7) -0.0128(4) 0.088(3) Uani 1 1 d . . . . .
H88A H -0.606624 0.106661 0.010368 0.133 Uiso 1 1 calc R U . . .
H88B H -0.536987 0.069856 -0.006028 0.133 Uiso 1 1 calc R U . . .
H88C H -0.621873 0.074133 -0.038167 0.133 Uiso 1 1 calc R U . . .
C89 C 0.0834(5) -0.0953(4) 0.2971(3) 0.055(2) Uani 1 1 d . . . . .
H89 H 0.101077 -0.097266 0.271731 0.066 Uiso 1 1 calc R U . . .
C90 C -0.0582(6) -0.1475(5) 0.2582(3) 0.067(3) Uani 1 1 d . . . . .
C91 C -0.1205(5) -0.1822(4) 0.1951(3) 0.057(2) Uani 1 1 d . . . . .
C92 C -0.1415(5) -0.2050(5) 0.1492(2) 0.0501(18) Uani 1 1 d . . . . .
H92A H -0.201134 -0.236217 0.139239 0.060 Uiso 1 1 calc R U . . .
H92B H -0.105295 -0.240234 0.141559 0.060 Uiso 1 1 calc R U . . .
C93 C -0.1276(5) -0.1268(5) 0.1286(3) 0.0532(19) Uani 1 1 d . . . . .
C94 C -0.1411(5) -0.0290(4) 0.0967(3) 0.058(2) Uani 1 1 d . . . . .
C95 C -0.2465(5) 0.0455(4) 0.0802(2) 0.053(2) Uani 1 1 d . . . . .
H95 H -0.277856 0.017206 0.097453 0.064 Uiso 1 1 calc R U . . .
C96 C 0.4204(5) 0.2038(5) 0.2664(3) 0.052(2) Uani 1 1 d . . . . .
H96 H 0.437835 0.259212 0.262304 0.063 Uiso 1 1 calc R U . . .
C97 C 0.3749(5) 0.1717(5) 0.1956(3) 0.0514(19) Uani 1 1 d . . . . .
C98 C 0.3723(4) 0.2402(4) 0.1463(2) 0.0427(16) Uani 1 1 d . . . . .
C99 C 0.3811(4) 0.3118(4) 0.1219(2) 0.0473(18) Uani 1 1 d . . . . .
H99A H 0.440305 0.344447 0.130629 0.057 Uiso 1 1 calc R U . . .
H99B H 0.369577 0.289987 0.091944 0.057 Uiso 1 1 calc R U . . .
C100 C 0.3256(5) 0.3662(5) 0.1268(2) 0.0486(18) Uani 1 1 d . . . . .
C101 C 0.2219(5) 0.4218(5) 0.1222(2) 0.0483(17) Uani 1 1 d . . . . .
C102 C 0.0831(5) 0.3820(4) 0.0812(2) 0.0478(18) Uani 1 1 d . . . . .
H102 H 0.092856 0.329521 0.074437 0.057 Uiso 1 1 calc R U . . .
C103 C 0.2905(5) 0.4846(5) 0.3959(3) 0.0524(19) Uani 1 1 d . . . . .
H103 H 0.244955 0.501941 0.403838 0.063 Uiso 1 1 calc R U . . .
C104 C 0.2960(5) 0.5826(4) 0.3511(2) 0.0436(16) Uani 1 1 d . . . . .
C105 C 0.2391(4) 0.6821(5) 0.3408(3) 0.053(2) Uani 1 1 d . . . . .
C106 C 0.1938(6) 0.7447(5) 0.3459(3) 0.068(2) Uani 1 1 d . . . . .
H10D H 0.212868 0.789621 0.330468 0.082 Uiso 1 1 calc R U . . .
H10E H 0.207542 0.767632 0.375813 0.082 Uiso 1 1 calc R U . . .
C107 C 0.0974(6) 0.7123(5) 0.3303(3) 0.062(2) Uani 1 1 d . . . . .
C108 C -0.0181(5) 0.6696(5) 0.2875(2) 0.056(2) Uani 1 1 d . . . . .
C109 C -0.0627(5) 0.6384(4) 0.2170(3) 0.0522(19) Uani 1 1 d . . . . .
H109 H -0.004623 0.656579 0.217414 0.063 Uiso 1 1 calc R U . . .
C110 C -0.0365(5) 0.1666(6) 0.4286(3) 0.067(2) Uani 1 1 d . . . . .
H110 H -0.078169 0.119781 0.413487 0.081 Uiso 1 1 calc R U . . .
C111 C -0.1348(6) 0.2461(6) 0.4135(3) 0.070(2) Uani 1 1 d . . . . .
C112 C -0.2643(6) 0.2198(8) 0.3839(4) 0.081(3) Uani 1 1 d . . . . .
C113 C -0.3527(5) 0.1796(8) 0.3662(3) 0.080(3) Uani 1 1 d . . . . .
H11D H -0.388356 0.213912 0.375469 0.095 Uiso 1 1 calc R U . . .
H11E H -0.366204 0.126240 0.376371 0.095 Uiso 1 1 calc R U . . .
C114 C -0.3728(5) 0.1657(7) 0.3183(2) 0.066(3) Uani 1 1 d . . . . .
C115 C -0.3928(5) 0.1748(5) 0.2556(3) 0.061(2) Uani 1 1 d . . . . .
C116 C -0.3884(4) 0.2833(4) 0.2142(2) 0.0453(17) Uani 1 1 d . . . . .
H116 H -0.369754 0.322916 0.238672 0.054 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 C4 1.346(10) . ?
O2A C2 1.325(9) . ?
O3 C37 1.304(9) . ?
O4A C35 1.376(9) . ?
O5 C26 1.323(10) . ?
O6A C24 1.352(10) . ?
O7 C15 1.349(10) . ?
O8A C13 1.336(11) . ?
O9A C46 1.357(9) . ?
O10 C48 1.333(9) . ?
O11A C57 1.335(9) . ?
O12 C59 1.316(9) . ?
O13A C68 1.340(9) . ?
O14 C70 1.348(9) . ?
O15A C79 1.332(9) . ?
O16 C81 1.312(9) . ?
N1 C89 1.297(10) . ?
N1 C90 1.379(11) . ?
N2 C90 1.315(12) . ?
N2 C91 1.364(10) . ?
N3 N4 1.325(10) . ?
N3 C90 1.336(11) . ?
N4 C91 1.355(12) . ?
N5 N6 1.335(10) . ?
N5 C93 1.364(13) . ?
N6 C94 1.243(11) . ?
N7 C93 1.370(10) . ?
N7 C94 1.371(12) . ?
N8 C95 1.313(10) . ?
N8 C94 1.373(10) . ?
N9 C96 1.245(10) . ?
N9 C97 1.372(10) . ?
N10 C97 1.294(11) . ?
N10 N11 1.334(10) . ?
N11 C98 1.314(11) . ?
N12 C98 1.352(9) . ?
N12 C97 1.384(10) . ?
N13 C100 1.364(11) . ?
N13 N14 1.393(10) . ?
N14 C101 1.285(10) . ?
N15 C100 1.354(9) . ?
N15 C101 1.357(10) . ?
N16 C102 1.284(10) . ?
N16 C101 1.398(10) . ?
N17 C103 1.290(10) . ?
N17 C104 1.359(9) . ?
N18 C104 1.373(10) . ?
N18 N19 1.381(11) . ?
N19 C105 1.262(12) . ?
N20 C104 1.352(10) . ?
N20 C105 1.365(9) . ?
N21 C107 1.222(14) . ?
N21 N22 1.422(12) . ?
N22 C108 1.244(12) . ?
N23 C108 1.332(11) . ?
N23 C107 1.336(10) . ?
N24 C109 1.236(10) . ?
N24 C108 1.409(9) . ?
N25 C110 1.310(11) . ?
N25 C111 1.378(12) . ?
N26 C111 1.267(13) . ?
N26 N27 1.339(13) . ?
N27 C112 1.475(18) . ?
N28 C112 1.329(12) . ?
N28 C111 1.392(12) . ?
N29 N30 1.252(11) . ?
N29 C114 1.446(14) . ?
N30 C115 1.339(12) . ?
N31 C114 1.290(11) . ?
N31 C115 1.292(12) . ?
N32 C116 1.311(11) . ?
N32 C115 1.382(11) . ?
C1 C6 1.339(11) . ?
C1 C2 1.359(10) . ?
C1 C40 1.572(10) . ?
C2 C3 1.451(11) . ?
C3 C89 1.391(11) . ?
C3 C4 1.407(12) . ?
C4 C5 1.437(12) . ?
C5 C6 1.410(11) . ?
C5 C7 1.472(11) . ?
C7 C12 1.527(12) . ?
C7 C8 1.557(10) . ?
C8 C9 1.439(13) . ?
C9 C11 1.521(16) . ?
C9 C10 1.531(12) . ?
C12 C13 1.357(12) . ?
C12 C17 1.417(10) . ?
C13 C14 1.450(12) . ?
C14 C15 1.425(11) . ?
C14 C110 1.432(11) . ?
C15 C16 1.442(11) . ?
C16 C17 1.342(11) . ?
C16 C18 1.558(12) . ?
C18 C23 1.507(12) . ?
C18 C19 1.549(10) . ?
C19 C20 1.606(10) . ?
C20 C21 1.530(14) . ?
C20 C22 1.546(16) . ?
C23 C24 1.378(11) . ?
C23 C28 1.389(12) . ?
C24 C25 1.462(11) . ?
C25 C26 1.363(11) . ?
C25 C103 1.452(10) . ?
C26 C27 1.430(10) . ?
C27 C28 1.446(11) . ?
C27 C29 1.507(12) . ?
C29 C34 1.496(12) . ?
C29 C30 1.556(11) . ?
C30 C31 1.460(13) . ?
C31 C33 1.426(19) . ?
C31 C32 1.432(15) . ?
C34 C35 1.369(11) . ?
C34 C39 1.451(10) . ?
C35 C36 1.464(12) . ?
C36 C96 1.426(11) . ?
C36 C37 1.433(11) . ?
C37 C38 1.395(10) . ?
C38 C39 1.380(11) . ?
C38 C40 1.513(9) . ?
C40 C41 1.561(9) . ?
C41 C42 1.454(11) . ?
C42 C43 1.547(11) . ?
C42 C44 1.583(16) . ?
C45 C46 1.422(9) . ?
C45 C50 1.426(9) . ?
C45 C84 1.482(10) . ?
C46 C47 1.388(10) . ?
C47 C48 1.429(10) . ?
C47 C95 1.452(10) . ?
C48 C49 1.378(11) . ?
C49 C50 1.407(10) . ?
C49 C51 1.460(12) . ?
C51 C56 1.466(11) . ?
C51 C52 1.568(9) . ?
C52 C53 1.567(11) . ?
C53 C54 1.437(13) . ?
C53 C55 1.523(12) . ?
C56 C61 1.415(10) . ?
C56 C57 1.434(9) . ?
C57 C58 1.412(11) . ?
C58 C102 1.394(11) . ?
C58 C59 1.417(10) . ?
C59 C60 1.456(9) . ?
C60 C61 1.392(10) . ?
C60 C62 1.443(11) . ?
C62 C63 1.519(10) . ?
C62 C67 1.536(11) . ?
C63 C64 1.550(11) . ?
C64 C65 1.537(12) . ?
C64 C66 1.545(13) . ?
C67 C68 1.369(11) . ?
C67 C72 1.415(9) . ?
C68 C69 1.403(10) . ?
C69 C70 1.412(10) . ?
C69 C109 1.452(11) . ?
C70 C71 1.432(10) . ?
C71 C72 1.391(10) . ?
C71 C73 1.512(10) . ?
C73 C78 1.546(10) . ?
C73 C74 1.573(8) . ?
C74 C75 1.494(10) . ?
C75 C76 1.504(12) . ?
C75 C77 1.529(13) . ?
C78 C83 1.371(11) . ?
C78 C79 1.383(11) . ?
C79 C80 1.423(11) . ?
C80 C81 1.429(12) . ?
C80 C116 1.447(11) . ?
C81 C82 1.412(11) . ?
C82 C83 1.389(11) . ?
C82 C84 1.535(11) . ?
C84 C85 1.574(11) . ?
C85 C86 1.511(12) . ?
C86 C87 1.488(13) . ?
C86 C88 1.575(14) . ?
C91 C92 1.481(12) . ?
C92 C93 1.540(11) . ?
C98 C99 1.515(9) . ?
C99 C100 1.462(11) . ?
C105 C106 1.443(11) . ?
C106 C107 1.541(13) . ?
C112 C113 1.453(14) . ?
C113 C114 1.537(12) . ?

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
C89 N1 C90 124.7(8) . . ?
C90 N2 C91 102.7(8) . . ?
N4 N3 C90 102.2(8) . . ?
N3 N4 C91 111.0(6) . . ?
N6 N5 C93 104.4(7) . . ?
C94 N6 N5 108.2(8) . . ?
C93 N7 C94 97.9(7) . . ?
C95 N8 C94 124.5(7) . . ?
C96 N9 C97 121.6(7) . . ?
C97 N10 N11 105.8(7) . . ?
C98 N11 N10 107.7(8) . . ?
C98 N12 C97 99.3(6) . . ?
C100 N13 N14 109.6(6) . . ?
C101 N14 N13 102.2(7) . . ?
C100 N15 C101 103.2(6) . . ?
C102 N16 C101 121.7(7) . . ?
C103 N17 C104 122.8(7) . . ?
C104 N18 N19 100.3(6) . . ?
C105 N19 N18 112.7(7) . . ?
C104 N20 C105 102.7(6) . . ?
C107 N21 N22 104.1(9) . . ?
C108 N22 N21 106.0(8) . . ?
C108 N23 C107 101.9(7) . . ?
C109 N24 C108 118.2(7) . . ?
C110 N25 C111 120.9(8) . . ?
C111 N26 N27 111.6(11) . . ?
N26 N27 C112 99.9(8) . . ?
C112 N28 C111 101.5(9) . . ?
N30 N29 C114 107.6(7) . . ?
N29 N30 C115 105.7(10) . . ?
C114 N31 C115 105.7(8) . . ?
C116 N32 C115 124.8(10) . . ?
C6 C1 C2 121.2(7) . . ?
C6 C1 C40 121.6(6) . . ?
C2 C1 C40 117.2(7) . . ?
O2A C2 C1 127.5(7) . . ?
O2A C2 C3 114.3(6) . . ?
C1 C2 C3 118.2(7) . . ?
C89 C3 C4 122.5(9) . . ?
C89 C3 C2 119.0(8) . . ?
C4 C3 C2 118.5(7) . . ?
O1 C4 C3 118.7(8) . . ?
O1 C4 C5 118.1(8) . . ?
C3 C4 C5 123.2(8) . . ?
C6 C5 C4 112.0(7) . . ?
C6 C5 C7 127.5(7) . . ?
C4 C5 C7 120.3(7) . . ?
C1 C6 C5 126.8(7) . . ?
C5 C7 C12 109.7(6) . . ?
C5 C7 C8 110.6(6) . . ?
C12 C7 C8 114.1(7) . . ?
C9 C8 C7 117.0(8) . . ?
C8 C9 C11 119.8(9) . . ?
C8 C9 C10 109.3(8) . . ?
C11 C9 C10 108.3(8) . . ?
C13 C12 C17 117.5(8) . . ?
C13 C12 C7 119.6(7) . . ?
C17 C12 C7 122.9(7) . . ?
O8A C13 C12 124.3(9) . . ?
O8A C13 C14 114.0(7) . . ?
C12 C13 C14 121.6(9) . . ?
C15 C14 C110 121.3(8) . . ?
C15 C14 C13 117.9(7) . . ?
C110 C14 C13 119.9(8) . . ?
O7 C15 C14 121.0(7) . . ?
O7 C15 C16 119.0(7) . . ?
C14 C15 C16 120.0(8) . . ?
C17 C16 C15 117.4(8) . . ?
C17 C16 C18 125.3(7) . . ?
C15 C16 C18 117.3(7) . . ?
C16 C17 C12 125.5(7) . . ?
C23 C18 C19 112.8(6) . . ?
C23 C18 C16 109.4(7) . . ?
C19 C18 C16 109.9(6) . . ?
C18 C19 C20 108.1(7) . . ?
C21 C20 C22 106.4(10) . . ?
C21 C20 C19 104.6(7) . . ?
C22 C20 C19 108.4(8) . . ?
C24 C23 C28 118.1(8) . . ?
C24 C23 C18 118.5(7) . . ?
C28 C23 C18 123.3(6) . . ?
O6A C24 C23 126.9(8) . . ?
O6A C24 C25 115.0(7) . . ?
C23 C24 C25 117.8(8) . . ?
C26 C25 C103 119.8(7) . . ?
C26 C25 C24 123.5(7) . . ?
C103 C25 C24 116.5(7) . . ?
O5 C26 C25 124.0(7) . . ?
O5 C26 C27 115.9(7) . . ?
C25 C26 C27 119.8(7) . . ?
C26 C27 C28 114.7(7) . . ?
C26 C27 C29 123.1(7) . . ?
C28 C27 C29 122.1(6) . . ?
C23 C28 C27 125.7(7) . . ?
C34 C29 C27 106.5(6) . . ?
C34 C29 C30 116.1(7) . . ?
C27 C29 C30 114.7(7) . . ?
C31 C30 C29 117.8(7) . . ?
C33 C31 C32 108.2(11) . . ?
C33 C31 C30 116.0(11) . . ?
C32 C31 C30 115.0(9) . . ?
C35 C34 C39 117.2(7) . . ?
C35 C34 C29 121.2(7) . . ?
C39 C34 C29 120.9(7) . . ?
C34 C35 O4A 123.0(8) . . ?
C34 C35 C36 121.4(7) . . ?
O4A C35 C36 115.4(7) . . ?
C96 C36 C37 120.9(7) . . ?
C96 C36 C35 120.5(8) . . ?
C37 C36 C35 118.5(7) . . ?
O3 C37 C38 121.6(6) . . ?
O3 C37 C36 118.3(7) . . ?
C38 C37 C36 120.0(7) . . ?
C39 C38 C37 119.8(6) . . ?
C39 C38 C40 120.9(6) . . ?
C37 C38 C40 119.3(7) . . ?
C38 C39 C34 122.9(7) . . ?
C38 C40 C41 112.3(6) . . ?
C38 C40 C1 109.9(5) . . ?
C41 C40 C1 114.0(6) . . ?
C42 C41 C40 116.6(6) . . ?
C41 C42 C43 111.8(8) . . ?
C41 C42 C44 111.6(8) . . ?
C43 C42 C44 105.2(9) . . ?
C46 C45 C50 113.4(6) . . ?
C46 C45 C84 123.9(6) . . ?
C50 C45 C84 122.7(6) . . ?
O9A C46 C47 118.4(6) . . ?
O9A C46 C45 119.1(6) . . ?
C47 C46 C45 122.4(7) . . ?
C46 C47 C48 120.2(6) . . ?
C46 C47 C95 119.2(7) . . ?
C48 C47 C95 120.6(7) . . ?
O10 C48 C49 120.7(7) . . ?
O10 C48 C47 118.5(6) . . ?
C49 C48 C47 120.8(6) . . ?
C48 C49 C50 116.5(7) . . ?
C48 C49 C51 120.9(6) . . ?
C50 C49 C51 122.5(7) . . ?
C49 C50 C45 126.5(6) . . ?
C49 C51 C56 114.2(7) . . ?
C49 C51 C52 114.9(6) . . ?
C56 C51 C52 112.1(6) . . ?
C53 C52 C51 114.2(6) . . ?
C54 C53 C55 109.9(9) . . ?
C54 C53 C52 109.8(7) . . ?
C55 C53 C52 110.0(6) . . ?
C61 C56 C57 114.2(7) . . ?
C61 C56 C51 124.0(6) . . ?
C57 C56 C51 121.7(6) . . ?
O11A C57 C58 117.8(6) . . ?
O11A C57 C56 121.1(7) . . ?
C58 C57 C56 121.1(7) . . ?
C102 C58 C57 117.8(7) . . ?
C102 C58 C59 121.8(7) . . ?
C57 C58 C59 120.4(7) . . ?
O12 C59 C58 118.4(6) . . ?
O12 C59 C60 119.5(6) . . ?
C58 C59 C60 121.8(7) . . ?
C61 C60 C62 125.5(6) . . ?
C61 C60 C59 112.8(7) . . ?
C62 C60 C59 121.7(7) . . ?
C60 C61 C56 129.6(6) . . ?
C60 C62 C63 115.4(7) . . ?
C60 C62 C67 112.4(5) . . ?
C63 C62 C67 113.4(6) . . ?
C62 C63 C64 117.2(6) . . ?
C65 C64 C66 111.8(8) . . ?
C65 C64 C63 108.8(7) . . ?
C66 C64 C63 113.5(7) . . ?
C68 C67 C72 119.2(7) . . ?
C68 C67 C62 122.7(6) . . ?
C72 C67 C62 118.0(7) . . ?
O13A C68 C67 122.9(7) . . ?
O13A C68 C69 116.7(6) . . ?
C67 C68 C69 120.5(7) . . ?
C68 C69 C70 120.7(7) . . ?
C68 C69 C109 119.7(7) . . ?
C70 C69 C109 119.6(7) . . ?
O14 C70 C69 121.4(7) . . ?
O14 C70 C71 119.2(6) . . ?
C69 C70 C71 119.4(7) . . ?
C72 C71 C70 117.7(7) . . ?
C72 C71 C73 122.3(7) . . ?
C70 C71 C73 120.0(6) . . ?
C71 C72 C67 122.5(7) . . ?
C71 C73 C78 110.1(5) . . ?
C71 C73 C74 112.4(5) . . ?
C78 C73 C74 112.9(6) . . ?
C75 C74 C73 114.5(5) . . ?
C74 C75 C76 109.9(7) . . ?
C74 C75 C77 115.2(7) . . ?
C76 C75 C77 109.3(7) . . ?
C83 C78 C79 119.0(7) . . ?
C83 C78 C73 120.7(7) . . ?
C79 C78 C73 120.3(7) . . ?
O15A C79 C78 126.3(7) . . ?
O15A C79 C80 114.8(7) . . ?
C78 C79 C80 118.7(8) . . ?
C79 C80 C81 122.0(7) . . ?
C79 C80 C116 117.7(7) . . ?
C81 C80 C116 120.4(8) . . ?
O16 C81 C82 122.2(8) . . ?
O16 C81 C80 120.7(8) . . ?
C82 C81 C80 117.0(7) . . ?
C83 C82 C81 118.7(7) . . ?
C83 C82 C84 125.0(7) . . ?
C81 C82 C84 116.2(7) . . ?
C78 C83 C82 124.4(7) . . ?
C45 C84 C82 109.1(6) . . ?
C45 C84 C85 113.9(7) . . ?
C82 C84 C85 113.1(6) . . ?
C86 C85 C84 116.2(7) . . ?
C87 C86 C85 113.4(8) . . ?
C87 C86 C88 109.9(8) . . ?
C85 C86 C88 110.9(8) . . ?
N1 C89 C3 124.6(9) . . ?
N2 C90 N3 116.1(9) . . ?
N2 C90 N1 123.5(8) . . ?
N3 C90 N1 120.3(9) . . ?
N4 C91 N2 107.9(8) . . ?
N4 C91 C92 124.7(7) . . ?
N2 C91 C92 127.2(8) . . ?
C91 C92 C93 109.5(6) . . ?
N5 C93 N7 112.8(7) . . ?
N5 C93 C92 121.8(7) . . ?
N7 C93 C92 125.2(8) . . ?
N6 C94 N7 116.7(7) . . ?
N6 C94 N8 122.8(8) . . ?
N7 C94 N8 120.5(7) . . ?
N8 C95 C47 121.5(7) . . ?
N9 C96 C36 124.1(7) . . ?
N10 C97 N9 123.9(7) . . ?
N10 C97 N12 114.2(7) . . ?
N9 C97 N12 121.9(7) . . ?
N11 C98 N12 113.0(7) . . ?
N11 C98 C99 125.8(7) . . ?
N12 C98 C99 121.1(7) . . ?
C100 C99 C98 114.9(6) . . ?
N15 C100 N13 107.8(7) . . ?
N15 C100 C99 126.8(7) . . ?
N13 C100 C99 124.9(7) . . ?
N14 C101 N15 116.8(7) . . ?
N14 C101 N16 122.2(7) . . ?
N15 C101 N16 121.0(7) . . ?
N16 C102 C58 123.6(7) . . ?
N17 C103 C25 123.2(8) . . ?
N20 C104 N17 123.5(6) . . ?
N20 C104 N18 113.6(5) . . ?
N17 C104 N18 122.8(7) . . ?
N19 C105 N20 110.8(7) . . ?
N19 C105 C106 125.3(8) . . ?
N20 C105 C106 123.8(8) . . ?
C105 C106 C107 112.9(8) . . ?
N21 C107 N23 113.5(8) . . ?
N21 C107 C106 125.6(8) . . ?
N23 C107 C106 118.6(9) . . ?
N22 C108 N23 112.1(7) . . ?
N22 C108 N24 121.8(8) . . ?
N23 C108 N24 125.4(8) . . ?
N24 C109 C69 124.4(7) . . ?
N25 C110 C14 120.8(9) . . ?
N26 C111 N25 122.1(10) . . ?
N26 C111 N28 112.9(9) . . ?
N25 C111 N28 124.7(9) . . ?
N28 C112 C113 124.9(11) . . ?
N28 C112 N27 111.6(9) . . ?
C113 C112 N27 123.5(10) . . ?
C112 C113 C114 111.1(8) . . ?
N31 C114 N29 106.9(7) . . ?
N31 C114 C113 130.3(11) . . ?
N29 C114 C113 122.8(9) . . ?
N31 C115 N30 113.6(9) . . ?
N31 C115 N32 125.8(9) . . ?
N30 C115 N32 120.3(10) . . ?
N32 C116 C80 121.9(8) . . ?

_refine_diff_density_max         2.024
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.140



####################################################################### 
# 
# 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_CPOC-203
_database_code_depnum_ccdc_archive 'CCDC 2255901'
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             
;
2023-04-13 deposited with the CCDC.	2023-09-20 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            'C156 H161 N30 O24'
_chemical_formula_weight         2840.14

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                   18.4175(3)
_cell_length_b                   26.5954(4)
_cell_length_c                   26.6943(4)
_cell_angle_alpha                60.796(2)
_cell_angle_beta                 84.3250(10)
_cell_angle_gamma                88.1550(10)
_cell_volume                     11355.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    56221
_cell_measurement_theta_min      1.9270
_cell_measurement_theta_max      75.8950

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.831
_exptl_crystal_F_000             2998
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.469
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65865
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            131382
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.905
_diffrn_reflns_theta_max         77.145
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             44991
_reflns_number_gt                35687
_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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         44991
_refine_ls_number_parameters     1915
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0830
_refine_ls_wR_factor_ref         0.3241
_refine_ls_wR_factor_gt          0.3103
_refine_ls_goodness_of_fit_ref   1.394
_refine_ls_restrained_S_all      1.394
_refine_ls_shift/su_max          0.012
_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
O22 O 0.85779(10) 0.68502(8) 0.09452(7) 0.0371(4) Uani 1 1 d . . . . .
O156 O 0.71774(11) 0.68464(9) 0.08532(8) 0.0401(4) Uani 1 1 d . . . . .
H15B H 0.762696 0.703040 0.068508 0.048 Uiso 1 1 d R U . . .
O16 O 0.78007(11) 0.09837(8) 0.23255(7) 0.0390(4) Uani 1 1 d . . . . .
H16A H 0.735381 0.083406 0.231977 0.047 Uiso 1 1 d R U . . .
O6 O 1.00615(11) 0.06652(8) 0.54865(7) 0.0387(4) Uani 1 1 d . . . . .
O20 O 0.50350(11) 0.64515(8) 0.21420(8) 0.0407(4) Uani 1 1 d . . . . .
O23 O 1.01461(11) 0.63147(8) 0.24248(8) 0.0405(4) Uani 1 1 d . . . . .
H23A H 1.031145 0.632992 0.273530 0.049 Uiso 1 1 d R U . . .
O24 O 0.99906(11) 0.59806(8) 0.35766(8) 0.0405(4) Uani 1 1 d . . . . .
O4 O 0.87424(11) 0.24184(8) 0.65870(7) 0.0389(4) Uani 1 1 d . . . . .
O13 O 0.50135(12) 0.38451(9) 0.05970(9) 0.0453(4) Uani 1 1 d . . . . .
O5 O 1.03384(12) 0.14408(8) 0.58473(8) 0.0433(4) Uani 1 1 d . . . . .
H5A H 1.050072 0.111228 0.583407 0.052 Uiso 1 1 d R U . . .
O17 O 0.99456(12) 0.21231(9) 0.13965(8) 0.0476(5) Uani 1 1 d . . . . .
O19 O 0.48490(12) 0.59821(9) 0.32661(8) 0.0455(4) Uani 1 1 d . . . . .
H19B H 0.467564 0.625398 0.292163 0.055 Uiso 1 1 d R U . . .
O3 O 0.72914(12) 0.25009(8) 0.66290(9) 0.0463(4) Uani 1 1 d . . . . .
H3A H 0.772701 0.249701 0.677984 0.056 Uiso 1 1 d R U . . .
O15 O 0.63981(11) 0.10824(9) 0.22804(7) 0.0430(4) Uani 1 1 d . . . . .
O26 O 0.64398(12) 0.53985(9) 0.47444(8) 0.0461(4) Uani 1 1 d . . . . .
O2 O 0.52404(11) 0.15966(9) 0.64454(8) 0.0451(4) Uani 1 1 d . . . . .
O34 O 0.80093(12) -0.01704(10) 0.52002(8) 0.0454(4) Uani 1 1 d . . . . .
H34B H 0.757342 -0.038203 0.532970 0.054 Uiso 1 1 d R U . . .
O8 O 0.65571(12) -0.02145(9) 0.54546(8) 0.0439(4) Uani 1 1 d . . . . .
O18 O 1.01113(12) 0.32558(9) 0.07104(9) 0.0485(5) Uani 1 1 d . . . . .
H18A H 1.030991 0.290084 0.079236 0.058 Uiso 1 1 d R U . . .
O25 O 0.78619(12) 0.53724(9) 0.49060(8) 0.0486(5) Uani 1 1 d . . . . .
H25A H 0.739825 0.543221 0.503794 0.058 Uiso 1 1 d R U . . .
O14 O 0.48737(12) 0.27046(9) 0.14527(8) 0.0479(5) Uani 1 1 d . . . . .
H14A H 0.470514 0.303385 0.114681 0.058 Uiso 1 1 d R U . . .
O11 O 0.84567(12) 0.47749(10) -0.01636(10) 0.0504(5) Uani 1 1 d . . . . .
O1 O 0.49719(12) 0.08154(10) 0.61299(8) 0.0495(5) Uani 1 1 d . . . . .
H1A H 0.481701 0.094665 0.638749 0.059 Uiso 1 1 d R U . . .
O12 O 0.71025(13) 0.50736(9) -0.03469(11) 0.0528(5) Uani 1 1 d . . . . .
H12A H 0.755156 0.516800 -0.056656 0.063 Uiso 1 1 d R U . . .
N52 N 0.94769(13) 0.60715(10) 0.11722(9) 0.0375(5) Uani 1 1 d . . . . .
H52 H 0.919264 0.632398 0.094265 0.045 Uiso 1 1 calc R U . . .
N28 N 0.95290(13) 0.10708(11) 0.35252(9) 0.0416(5) Uani 1 1 d . . . . .
N31 N 0.97155(14) 0.15587(11) 0.24749(9) 0.0419(5) Uani 1 1 d . . . . .
H31 H 0.999683 0.177388 0.216998 0.050 Uiso 1 1 calc R U . . .
N4 N 0.95621(13) 0.39505(9) 0.52045(9) 0.0383(5) Uani 1 1 d . . . . .
N41 N 0.55674(14) 0.47033(10) 0.47100(10) 0.0428(5) Uani 1 1 d . . . . .
H41 H 0.588119 0.478630 0.487785 0.051 Uiso 1 1 calc R U . . .
N27 N 0.98334(13) 0.07899(10) 0.44957(9) 0.0389(5) Uani 1 1 d . . . . .
H27 H 1.013505 0.082972 0.470065 0.047 Uiso 1 1 calc R U . . .
N47 N 0.52798(13) 0.59704(10) 0.15206(10) 0.0405(5) Uani 1 1 d . . . . .
H47 H 0.498764 0.603006 0.175749 0.049 Uiso 1 1 calc R U . . .
N38 N 0.56580(13) 0.37231(10) 0.53811(10) 0.0420(5) Uani 1 1 d . . . . .
N57 N 0.97063(13) 0.29421(9) 0.57705(9) 0.0377(5) Uani 1 1 d . . . . .
H57 H 0.939275 0.293038 0.603726 0.045 Uiso 1 1 calc R U . . .
N53 N 0.92863(13) 0.55031(10) 0.07376(10) 0.0411(5) Uani 1 1 d . . . . .
N11 N 0.98124(13) 0.49385(9) 0.44463(9) 0.0395(5) Uani 1 1 d . . . . .
H11 H 1.011521 0.517851 0.417259 0.047 Uiso 1 1 calc R U . . .
N48 N 0.54952(13) 0.54525(11) 0.09831(11) 0.0431(5) Uani 1 1 d . . . . .
N37 N 0.54473(13) 0.26888(10) 0.58898(10) 0.0417(5) Uani 1 1 d . . . . .
H37 H 0.516340 0.240288 0.597233 0.050 Uiso 1 1 calc R U . . .
N14 N 1.05995(14) 0.41466(10) 0.46659(11) 0.0467(5) Uani 1 1 d . . . . .
N20 N 1.06074(14) 0.35666(10) 0.50330(10) 0.0459(5) Uani 1 1 d . . . . .
H20 H 1.094044 0.332352 0.505751 0.055 Uiso 1 1 calc R U . . .
N45 N 0.56491(13) 0.07795(11) 0.38673(9) 0.0413(5) Uani 1 1 d . . . . .
N29 N 1.05893(14) 0.13290(11) 0.36379(9) 0.0442(5) Uani 1 1 d . . . . .
H29 H 1.094229 0.136016 0.380980 0.053 Uiso 1 1 calc R U . . .
N46 N 0.54874(14) 0.13043(11) 0.28730(9) 0.0440(5) Uani 1 1 d . . . . .
H46 H 0.577741 0.107261 0.281726 0.053 Uiso 1 1 calc R U . . .
N40 N 0.47870(15) 0.39314(11) 0.48052(10) 0.0499(6) Uani 1 1 d . . . . .
N30 N 1.05884(15) 0.15628(12) 0.30584(9) 0.0485(6) Uani 1 1 d . . . . .
N56 N 0.93507(15) 0.47620(12) 0.04952(12) 0.0493(6) Uani 1 1 d . . . . .
H56 H 0.902101 0.492790 0.026231 0.059 Uiso 1 1 calc R U . . .
N42 N 0.55902(14) 0.04710(11) 0.48612(9) 0.0430(5) Uani 1 1 d . . . . .
H42 H 0.589620 0.020219 0.491461 0.052 Uiso 1 1 calc R U . . .
N55 N 1.01618(16) 0.48828(12) 0.11020(12) 0.0524(6) Uani 1 1 d . . . . .
C87 C 0.70568(14) 0.72875(10) 0.14649(9) 0.0315(5) Uani 1 1 d . . . . .
C67 C 0.84062(14) 0.72916(10) 0.15387(10) 0.0322(5) Uani 1 1 d . . . . .
C88 C 0.66228(14) 0.73346(10) 0.19025(10) 0.0334(5) Uani 1 1 d . . . . .
H12 H 0.680189 0.755821 0.204482 0.040 Uiso 1 1 calc R U . . .
N39 N 0.47518(15) 0.33432(11) 0.51509(10) 0.0494(6) Uani 1 1 d . . . . .
H39 H 0.445643 0.309882 0.515161 0.059 Uiso 1 1 calc R U . . .
C14 C 0.87799(14) 0.69111(11) 0.13820(10) 0.0330(5) Uani 1 1 d . . . . .
C82 C 0.62814(15) 0.67785(11) 0.34576(10) 0.0345(5) Uani 1 1 d . . . . .
H15 H 0.649982 0.714305 0.327626 0.041 Uiso 1 1 calc R U . . .
N51 N 0.52461(15) 0.47328(11) 0.06970(12) 0.0485(6) Uani 1 1 d . . . . .
H51 H 0.494409 0.447134 0.074071 0.058 Uiso 1 1 calc R U . . .
C84 C 0.56848(14) 0.67146(11) 0.19314(10) 0.0346(5) Uani 1 1 d . . . . .
C18 C 0.86238(14) 0.73217(10) 0.20047(10) 0.0318(5) Uani 1 1 d . . . . .
H18 H 0.836954 0.756475 0.211572 0.038 Uiso 1 1 calc R U . . .
C41 C 0.85193(15) -0.01523(10) 0.64823(10) 0.0339(5) Uani 1 1 d . . . . .
H19 H 0.834674 -0.028264 0.686560 0.041 Uiso 1 1 calc R U . . .
C70 C 0.93632(14) 0.65799(11) 0.16947(10) 0.0342(5) Uani 1 1 d . . . . .
N54 N 1.02250(15) 0.52629(11) 0.13055(11) 0.0487(6) Uani 1 1 d . . . . .
H54 H 1.053638 0.527091 0.152145 0.058 Uiso 1 1 calc R U . . .
C51 C 0.77678(14) 0.76283(10) 0.12028(10) 0.0324(5) Uani 1 1 d . . . . .
H51A H 0.786259 0.767025 0.081638 0.039 Uiso 1 1 calc R U . . .
C37 C 0.94213(15) 0.03585(11) 0.57009(10) 0.0353(5) Uani 1 1 d . . . . .
N49 N 0.44589(16) 0.52898(13) 0.15744(14) 0.0570(7) Uani 1 1 d . . . . .
H49 H 0.412865 0.531145 0.181415 0.068 Uiso 1 1 calc R U . . .
C85 C 0.61236(14) 0.66363(11) 0.15044(10) 0.0347(5) Uani 1 1 d . . . . .
C83 C 0.59462(14) 0.70698(10) 0.21354(10) 0.0325(5) Uani 1 1 d . . . . .
N44 N 0.47169(15) 0.14028(13) 0.36035(9) 0.0513(6) Uani 1 1 d . . . . .
C77 C 0.65302(15) 0.63589(12) 0.39814(11) 0.0373(5) Uani 1 1 d . . . . .
N43 N 0.47672(15) 0.11474(13) 0.41851(10) 0.0520(6) Uani 1 1 d . . . . .
H43 H 0.448226 0.121170 0.442222 0.062 Uiso 1 1 calc R U . . .
C81 C 0.57265(15) 0.66796(11) 0.31944(10) 0.0356(5) Uani 1 1 d . . . . .
C40 C 0.81058(14) -0.02841(11) 0.61488(10) 0.0339(5) Uani 1 1 d . . . . .
C86 C 0.67991(14) 0.69305(11) 0.12721(10) 0.0338(5) Uani 1 1 d . . . . .
C139 C 0.81746(15) 0.13621(11) 0.18260(10) 0.0360(5) Uani 1 1 d . . . . .
C1M C 0.83620(15) -0.00715(11) 0.55677(10) 0.0369(5) Uani 1 1 d . . . . .
C36 C 0.91744(15) 0.01624(10) 0.62765(10) 0.0339(5) Uani 1 1 d . . . . .
C29 C 0.68137(15) 0.09761(11) 0.72446(10) 0.0360(5) Uani 1 1 d . . . . .
H1O H 0.700040 0.061504 0.747718 0.043 Uiso 1 1 calc R U . . .
C28 C 0.72179(15) 0.14605(11) 0.71382(10) 0.0357(5) Uani 1 1 d . . . . .
C137 C 0.83604(16) 0.19443(11) 0.07983(10) 0.0368(5) Uani 1 1 d . . . . .
H1Q H 0.818641 0.208393 0.043925 0.044 Uiso 1 1 calc R U . . .
C62 C 0.54977(14) 0.71316(11) 0.26138(10) 0.0346(5) Uani 1 1 d . . . . .
H62 H 0.498839 0.704502 0.260223 0.041 Uiso 1 1 calc R U . . .
C76 C 0.82903(15) 0.67151(11) 0.35639(10) 0.0349(5) Uani 1 1 d . . . . .
H1S H 0.807455 0.706225 0.332844 0.042 Uiso 1 1 calc R U . . .
C75 C 0.78860(15) 0.63230(11) 0.40670(10) 0.0364(5) Uani 1 1 d . . . . .
C68 C 0.92026(14) 0.70107(10) 0.23224(10) 0.0310(5) Uani 1 1 d . . . . .
C69 C 0.95759(14) 0.66402(11) 0.21596(10) 0.0343(5) Uani 1 1 d . . . . .
C56 C 0.94133(14) 0.70697(10) 0.28281(10) 0.0333(5) Uani 1 1 d . . . . .
H56A H 0.993066 0.697357 0.286229 0.040 Uiso 1 1 calc R U . . .
C9 C 0.79397(15) 0.14086(11) 0.73920(10) 0.0348(5) Uani 1 1 d . . . . .
H9 H 0.799697 0.175670 0.742397 0.042 Uiso 1 1 calc R U . . .
C50 C 0.77294(16) 0.82433(11) 0.11212(10) 0.0363(5) Uani 1 1 d . . . . .
H1Z1 H 0.767508 0.821789 0.149809 0.044 Uiso 1 1 calc R U . . .
H1Z2 H 0.818824 0.844312 0.092478 0.044 Uiso 1 1 calc R U . . .
C20 C 0.93838(15) 0.08923(10) 0.65976(10) 0.0334(5) Uani 1 1 d . . . . .
C25 C 0.61540(15) 0.09982(11) 0.70268(10) 0.0360(5) Uani 1 1 d . . . . .
C89 C 0.96911(15) 0.61432(11) 0.15841(11) 0.0382(5) Uani 1 1 d . . . . .
H22 H 1.005319 0.591325 0.180436 0.046 Uiso 1 1 calc R U . . .
C151 C 0.99387(16) 0.13963(13) 0.30186(11) 0.0404(6) Uani 1 1 d . . . . .
C33 C 0.97574(15) 0.14046(11) 0.62230(10) 0.0347(5) Uani 1 1 d . . . . .
C143 C 0.63265(15) 0.21728(11) 0.07996(10) 0.0354(5) Uani 1 1 d . . . . .
H25 H 0.656504 0.227179 0.043913 0.043 Uiso 1 1 calc R U . . .
N50 N 0.44737(17) 0.49509(13) 0.13218(14) 0.0591(7) Uani 1 1 d . . . . .
C26 C 0.79161(15) 0.15519(10) 0.12859(10) 0.0345(5) Uani 1 1 d . . . . .
C30 C 0.85730(14) 0.14117(10) 0.69799(10) 0.0330(5) Uani 1 1 d . . . . .
C80 C 0.54019(15) 0.61268(12) 0.34734(11) 0.0386(5) Uani 1 1 d . . . . .
C35 C 0.87897(15) 0.09165(11) 0.69571(10) 0.0346(5) Uani 1 1 d . . . . .
H1 H 0.852259 0.057837 0.719666 0.042 Uiso 1 1 calc R U . . .
C71 C 0.89976(15) 0.66239(10) 0.33875(10) 0.0339(5) Uani 1 1 d . . . . .
C64 C 0.52662(16) 0.82209(12) 0.19638(11) 0.0417(6) Uani 1 1 d . . . . .
H2B H 0.556239 0.820833 0.164436 0.050 Uiso 1 1 calc R U . . .
C31 C 0.89524(15) 0.19284(11) 0.65937(10) 0.0350(5) Uani 1 1 d . . . . .
C38 C 0.90158(15) 0.02507(11) 0.53380(10) 0.0364(5) Uani 1 1 d . . . . .
C2E C 0.90954(15) 0.13893(12) 0.24279(11) 0.0387(5) Uani 1 1 d . . . . .
H2E H 0.879798 0.115047 0.275952 0.046 Uiso 1 1 calc R U . . .
C32 C 0.95493(15) 0.19283(11) 0.62148(10) 0.0354(5) Uani 1 1 d . . . . .
C24 C 0.65339(15) -0.00801(11) 0.67414(10) 0.0354(5) Uani 1 1 d . . . . .
H2G H 0.680594 -0.020354 0.705533 0.043 Uiso 1 1 calc R U . . .
C61 C 0.71422(16) 0.64754(12) 0.42592(11) 0.0389(5) Uani 1 1 d . . . . .
H61 H 0.705460 0.620750 0.467357 0.047 Uiso 1 1 calc R U . . .
C134 C 0.65649(15) 0.16958(11) 0.12681(10) 0.0350(5) Uani 1 1 d . . . . .
C55 C 0.93436(15) 0.76827(10) 0.27477(10) 0.0350(5) Uani 1 1 d . . . . .
H2J1 H 0.882890 0.776684 0.277161 0.042 Uiso 1 1 calc R U . . .
H2J2 H 0.954803 0.768814 0.306630 0.042 Uiso 1 1 calc R U . . .
C117 C 0.92417(16) 0.31720(12) 0.01330(10) 0.0387(6) Uani 1 1 d . . . . .
C128 C 0.59362(17) 0.35706(11) 0.00952(11) 0.0399(6) Uani 1 1 d . . . . .
C23 C 0.59385(15) 0.02734(11) 0.67067(10) 0.0355(5) Uani 1 1 d . . . . .
C127 C 0.56681(16) 0.39636(12) 0.02696(11) 0.0400(6) Uani 1 1 d . . . . .
C141 C 0.92824(16) 0.19419(11) 0.13587(10) 0.0386(5) Uani 1 1 d . . . . .
C110 C 0.71964(15) 0.13317(10) 0.12266(9) 0.0344(5) Uani 1 1 d . . . . .
H110 H 0.711286 0.094634 0.156068 0.041 Uiso 1 1 calc R U . . .
C79 C 0.56435(16) 0.56896(12) 0.39954(11) 0.0394(5) Uani 1 1 d . . . . .
C146 C 0.52840(16) 0.32473(12) 0.54810(11) 0.0422(6) Uani 1 1 d . . . . .
C144 C 0.99769(16) 0.34774(11) 0.53372(11) 0.0391(5) Uani 1 1 d . . . . .
C124 C 0.66222(16) 0.36850(11) -0.02105(10) 0.0386(5) Uani 1 1 d . . . . .
H2T H 0.681073 0.341828 -0.031664 0.046 Uiso 1 1 calc R U . . .
C150 C 0.99670(15) 0.10459(12) 0.38996(10) 0.0386(5) Uani 1 1 d . . . . .
C142 C 0.90375(15) 0.21353(11) 0.08181(10) 0.0356(5) Uani 1 1 d . . . . .
C78 C 0.62052(16) 0.58196(11) 0.42428(11) 0.0392(5) Uani 1 1 d . . . . .
C109 C 0.72099(17) 0.12571(12) 0.06883(10) 0.0400(6) Uani 1 1 d . . . . .
H2X1 H 0.674386 0.109387 0.069366 0.048 Uiso 1 1 calc R U . . .
H2X2 H 0.726130 0.163484 0.034854 0.048 Uiso 1 1 calc R U . . .
C118 C 0.86680(16) 0.34397(11) -0.02116(10) 0.0392(6) Uani 1 1 d . . . . .
H2Y H 0.845787 0.324804 -0.037545 0.047 Uiso 1 1 calc R U . . .
C27 C 0.69473(16) 0.20026(12) 0.67721(11) 0.0391(5) Uani 1 1 d . . . . .
C72 C 0.93059(15) 0.60962(11) 0.37369(11) 0.0362(5) Uani 1 1 d . . . . .
C34 C 0.92372(15) 0.04898(12) 0.47285(11) 0.0386(5) Uani 1 1 d . . . . .
H31A H 0.894400 0.042601 0.449988 0.046 Uiso 1 1 calc R U . . .
C155 C 0.50813(16) 0.55742(13) 0.13554(13) 0.0431(6) Uani 1 1 d . . . . .
C105 C 0.54950(16) 0.30235(11) 0.02748(11) 0.0379(5) Uani 1 1 d . . . . .
H105 H 0.498864 0.309731 0.036822 0.046 Uiso 1 1 calc R U . . .
C63 C 0.55226(15) 0.77450(11) 0.25277(11) 0.0372(5) Uani 1 1 d . . . . .
H6 H 0.522427 0.775112 0.284512 0.045 Uiso 1 1 calc R U . . .
H7 H 0.602081 0.783483 0.254983 0.045 Uiso 1 1 calc R U . . .
C145 C 0.99773(16) 0.43618(11) 0.47738(11) 0.0399(6) Uani 1 1 d . . . . .
C43 C 0.96095(15) 0.03132(10) 0.66474(10) 0.0337(5) Uani 1 1 d . . . . .
H43A H 1.012306 0.035260 0.649467 0.040 Uiso 1 1 calc R U . . .
C74 C 0.82035(16) 0.57922(12) 0.44048(11) 0.0404(6) Uani 1 1 d . . . . .
C119 C 0.83951(16) 0.39755(12) -0.03223(10) 0.0394(6) Uani 1 1 d . . . . .
C92 C 0.59002(15) 0.62508(11) 0.13215(11) 0.0373(5) Uani 1 1 d . . . . .
H2 H 0.620495 0.619723 0.105274 0.045 Uiso 1 1 calc R U . . .
C140 C 0.88484(16) 0.15611(12) 0.18713(10) 0.0384(5) Uani 1 1 d . . . . .
C15 C 0.74035(15) -0.06447(11) 0.63973(10) 0.0375(5) Uani 1 1 d . . . . .
H15A H 0.733708 -0.081983 0.615569 0.045 Uiso 1 1 calc R U . . .
C91 C 0.53390(16) 0.51147(12) 0.42425(11) 0.0404(6) Uani 1 1 d . . . . .
H3C H 0.497858 0.504027 0.406544 0.049 Uiso 1 1 calc R U . . .
C5 C 0.57312(15) 0.04646(11) 0.71603(10) 0.0358(5) Uani 1 1 d . . . . .
H5 H 0.521603 0.056978 0.713280 0.043 Uiso 1 1 calc R U . . .
C11 C 0.99692(18) -0.00460(12) 0.76837(11) 0.0434(6) Uani 1 1 d . . . . .
H3E H 0.975822 0.029947 0.767826 0.052 Uiso 1 1 calc R U . . .
C116 C 0.95013(16) 0.25720(11) 0.02805(10) 0.0388(6) Uani 1 1 d . . . . .
H116 H 1.000226 0.254487 0.038454 0.047 Uiso 1 1 calc R U . . .
C19 C 0.67467(15) -0.02592(11) 0.63408(10) 0.0366(5) Uani 1 1 d . . . . .
C153 C 0.96780(16) 0.56142(12) 0.10805(12) 0.0416(6) Uani 1 1 d . . . . .
C131 C 0.54140(16) 0.23867(12) 0.13613(11) 0.0387(5) Uani 1 1 d . . . . .
C123 C 0.70456(17) 0.41745(11) -0.03681(11) 0.0406(6) Uani 1 1 d . . . . .
C53 C 0.97139(16) 0.81675(11) 0.21819(11) 0.0402(6) Uani 1 1 d . . . . .
H3K H 0.943263 0.822520 0.186543 0.048 Uiso 1 1 calc R U . . .
C147 C 0.53326(16) 0.41381(12) 0.49526(11) 0.0412(6) Uani 1 1 d . . . . .
C8 C 0.79618(16) 0.08937(11) 0.80022(10) 0.0382(5) Uani 1 1 d . . . . .
H3M1 H 0.790579 0.054193 0.798360 0.046 Uiso 1 1 calc R U . . .
H3M2 H 0.843934 0.088854 0.812868 0.046 Uiso 1 1 calc R U . . .
C133 C 0.61963(15) 0.15470(11) 0.18126(10) 0.0366(5) Uani 1 1 d . . . . .
C13 C 0.95602(16) -0.01716(11) 0.72822(10) 0.0375(5) Uani 1 1 d . . . . .
H3O1 H 0.904992 -0.024522 0.743032 0.045 Uiso 1 1 calc R U . . .
H3O2 H 0.975179 -0.052056 0.729323 0.045 Uiso 1 1 calc R U . . .
C3P C 0.58859(15) 0.15500(12) 0.66709(11) 0.0390(5) Uani 1 1 d . . . . .
C3Q C 0.95496(17) 0.34579(13) 0.03791(12) 0.0431(6) Uani 1 1 d . . . . .
C112 C 0.95219(17) 0.24330(11) -0.02197(11) 0.0403(6) Uani 1 1 d . . . . .
H3S1 H 0.903030 0.245269 -0.032847 0.048 Uiso 1 1 calc R U . . .
H3S2 H 0.981617 0.272596 -0.055018 0.048 Uiso 1 1 calc R U . . .
C130 C 0.57495(15) 0.25228(11) 0.08234(10) 0.0353(5) Uani 1 1 d . . . . .
C22 C 0.55480(16) 0.04641(12) 0.62247(11) 0.0391(5) Uani 1 1 d . . . . .
C121 C 0.92823(16) 0.40004(13) 0.02857(13) 0.0440(6) Uani 1 1 d . . . . .
C48 C 0.71062(17) 0.86030(11) 0.07791(11) 0.0423(6) Uani 1 1 d . . . . .
H3W H 0.664520 0.841253 0.099852 0.051 Uiso 1 1 calc R U . . .
C104 C 0.54920(18) 0.28747(11) -0.02166(11) 0.0414(6) Uani 1 1 d . . . . .
H3X1 H 0.529155 0.319670 -0.054181 0.050 Uiso 1 1 calc R U . . .
H3X2 H 0.599291 0.283202 -0.033931 0.050 Uiso 1 1 calc R U . . .
C120 C 0.87127(16) 0.42528(13) -0.00706(12) 0.0432(6) Uani 1 1 d . . . . .
C44 C 0.62780(16) 0.20483(12) 0.65376(11) 0.0395(5) Uani 1 1 d . . . . .
C132 C 0.56225(16) 0.18954(12) 0.18644(11) 0.0402(6) Uani 1 1 d . . . . .
C152 C 0.96061(18) 0.50282(13) 0.07748(14) 0.0471(6) Uani 1 1 d . . . . .
C42 C 0.99037(15) 0.24609(11) 0.57915(10) 0.0366(5) Uani 1 1 d . . . . .
H42A H 1.027759 0.246042 0.553073 0.044 Uiso 1 1 calc R U . . .
C21 C 0.57495(16) 0.03055(12) 0.57985(11) 0.0396(5) Uani 1 1 d . . . . .
C90 C 0.91857(16) 0.50972(12) 0.45712(12) 0.0421(6) Uani 1 1 d . . . . .
H3 H 0.889556 0.482914 0.489173 0.051 Uiso 1 1 calc R U . . .
C73 C 0.89074(16) 0.56697(12) 0.42405(11) 0.0400(6) Uani 1 1 d . . . . .
C45 C 0.63423(15) -0.00625(11) 0.58673(10) 0.0369(5) Uani 1 1 d . . . . .
C47 C 0.77917(18) 0.42817(11) -0.07109(11) 0.0432(6) Uani 1 1 d . . . . .
H47A H 0.789643 0.469490 -0.088070 0.052 Uiso 1 1 calc R U . . .
C60 C 0.71564(16) 0.70787(13) 0.41963(12) 0.0425(6) Uani 1 1 d . . . . .
H48A H 0.667208 0.716753 0.430674 0.051 Uiso 1 1 calc R U . . .
H48B H 0.728704 0.735853 0.379525 0.051 Uiso 1 1 calc R U . . .
C125 C 0.67557(17) 0.45681(12) -0.01996(12) 0.0423(6) Uani 1 1 d . . . . .
C4 C 0.57909(16) -0.00256(12) 0.77808(11) 0.0402(6) Uani 1 1 d . . . . .
H4A1 H 0.626072 -0.020589 0.779695 0.048 Uiso 1 1 calc R U . . .
H4A2 H 0.577451 0.013842 0.803612 0.048 Uiso 1 1 calc R U . . .
C154 C 0.50948(16) 0.50534(13) 0.09769(14) 0.0457(6) Uani 1 1 d . . . . .
C136 C 0.52851(16) 0.17631(13) 0.24202(11) 0.0424(6) Uani 1 1 d . . . . .
H4C H 0.492718 0.199927 0.245989 0.051 Uiso 1 1 calc R U . . .
C39 C 0.60364(16) 0.26128(12) 0.61410(11) 0.0416(6) Uani 1 1 d . . . . .
H4D H 0.631395 0.293314 0.606322 0.050 Uiso 1 1 calc R U . . .
C16 C 0.74350(16) -0.11416(11) 0.70127(11) 0.0382(5) Uani 1 1 d . . . . .
H4E1 H 0.741926 -0.098506 0.727440 0.046 Uiso 1 1 calc R U . . .
H4E2 H 0.789646 -0.133464 0.703629 0.046 Uiso 1 1 calc R U . . .
C113 C 0.98303(18) 0.18386(12) -0.00755(11) 0.0436(6) Uani 1 1 d . . . . .
H4F H 0.950719 0.154397 0.023806 0.052 Uiso 1 1 calc R U . . .
C17 C 0.68102(18) -0.15864(12) 0.72104(13) 0.0479(6) Uani 1 1 d . . . . .
H4G H 0.635545 -0.137487 0.710192 0.057 Uiso 1 1 calc R U . . .
C108 C 0.7815(2) 0.08772(13) 0.06333(12) 0.0476(7) Uani 1 1 d . . . . .
H4H H 0.827924 0.107495 0.058038 0.057 Uiso 1 1 calc R U . . .
C126 C 0.60721(17) 0.44598(12) 0.01350(13) 0.0433(6) Uani 1 1 d . . . . .
C4J C 0.73943(18) 0.14429(14) 0.84925(12) 0.0462(6) Uani 1 1 d . . . . .
H4J1 H 0.705901 0.140415 0.880903 0.069 Uiso 1 1 calc R U . . .
H4J2 H 0.725338 0.175915 0.814020 0.069 Uiso 1 1 calc R U . . .
H4J3 H 0.787766 0.151398 0.855197 0.069 Uiso 1 1 calc R U . . .
C4K C 0.53891(16) 0.05748(13) 0.52789(11) 0.0416(6) Uani 1 1 d . . . . .
H4K H 0.500864 0.082537 0.524266 0.050 Uiso 1 1 calc R U . . .
C102 C 0.50591(19) 0.23270(12) -0.00636(12) 0.0467(7) Uani 1 1 d . . . . .
H4L H 0.528695 0.200246 0.024896 0.056 Uiso 1 1 calc R U . . .
C6 C 0.73827(18) 0.08908(13) 0.84552(11) 0.0444(6) Uani 1 1 d . . . . .
H4N H 0.690183 0.084822 0.835097 0.053 Uiso 1 1 calc R U . . .
C129 C 0.58521(17) 0.48356(13) 0.03684(14) 0.0460(6) Uani 1 1 d . . . . .
H4O H 0.614458 0.515117 0.028318 0.055 Uiso 1 1 calc R U . . .
C149 C 0.52618(16) 0.11658(13) 0.34432(11) 0.0428(6) Uani 1 1 d . . . . .
C148 C 0.53214(16) 0.07852(13) 0.43297(11) 0.0436(6) Uani 1 1 d . . . . .
C10 C 1.07735(19) 0.00771(14) 0.74877(13) 0.0513(7) Uani 1 1 d . . . . .
H4R1 H 1.100527 0.014964 0.775347 0.077 Uiso 1 1 calc R U . . .
H4R2 H 1.083377 0.040905 0.711073 0.077 Uiso 1 1 calc R U . . .
H4R3 H 1.099223 -0.024929 0.747441 0.077 Uiso 1 1 calc R U . . .
C52 C 1.04948(18) 0.80203(14) 0.20563(13) 0.0472(6) Uani 1 1 d . . . . .
H4S1 H 1.071243 0.833675 0.170660 0.071 Uiso 1 1 calc R U . . .
H4S2 H 1.048990 0.768214 0.201399 0.071 Uiso 1 1 calc R U . . .
H4S3 H 1.077299 0.794942 0.236947 0.071 Uiso 1 1 calc R U . . .
C94 C 1.0595(2) 0.17605(14) 0.01218(14) 0.0532(7) Uani 1 1 d . . . . .
H4T1 H 1.076581 0.138519 0.020512 0.080 Uiso 1 1 calc R U . . .
H4T2 H 1.058212 0.179788 0.046257 0.080 Uiso 1 1 calc R U . . .
H114 H 1.091908 0.204931 -0.017804 0.080 Uiso 1 1 calc R U . . .
C122 C 0.95900(18) 0.42708(14) 0.05713(14) 0.0486(7) Uani 1 1 d . . . . .
H4U H 0.995991 0.409248 0.080985 0.058 Uiso 1 1 calc R U . . .
C46 C 0.7122(2) 0.86455(14) 0.01927(13) 0.0522(7) Uani 1 1 d . . . . .
H4V1 H 0.759052 0.879195 -0.001650 0.078 Uiso 1 1 calc R U . . .
H4V2 H 0.674894 0.890097 -0.001644 0.078 Uiso 1 1 calc R U . . .
H4V3 H 0.703731 0.827047 0.023832 0.078 Uiso 1 1 calc R U . . .
C66 C 0.5379(2) 0.88113(13) 0.19084(14) 0.0562(8) Uani 1 1 d . . . . .
H4W1 H 0.510320 0.882995 0.222315 0.084 Uiso 1 1 calc R U . . .
H4W2 H 0.521825 0.910365 0.155057 0.084 Uiso 1 1 calc R U . . .
H4W3 H 0.588794 0.887233 0.191666 0.084 Uiso 1 1 calc R U . . .
C2 C 0.51973(18) -0.04828(12) 0.79986(12) 0.0450(6) Uani 1 1 d . . . . .
H4X H 0.514183 -0.058287 0.769621 0.054 Uiso 1 1 calc R U . . .
C115 C 0.9821(2) 0.17599(15) -0.06059(14) 0.0547(8) Uani 1 1 d . . . . .
H4Y1 H 0.933085 0.179496 -0.071092 0.082 Uiso 1 1 calc R U . . .
H4Y2 H 0.999902 0.138532 -0.051869 0.082 Uiso 1 1 calc R U . . .
H4Y3 H 1.012758 0.204992 -0.092074 0.082 Uiso 1 1 calc R U . . .
C12 C 0.9838(2) -0.05432(14) 0.83005(12) 0.0540(8) Uani 1 1 d . . . . .
H4Z1 H 0.996655 -0.089921 0.830770 0.081 Uiso 1 1 calc R U . . .
H4Z2 H 0.933266 -0.055867 0.843643 0.081 Uiso 1 1 calc R U . . .
H4Z3 H 1.013341 -0.048391 0.854482 0.081 Uiso 1 1 calc R U . . .
C54 C 0.9705(2) 0.87227(13) 0.22172(15) 0.0512(7) Uani 1 1 d . . . . .
H51Z H 0.996539 0.866871 0.253366 0.077 Uiso 1 1 calc R U . . .
H51B H 0.920948 0.882094 0.227569 0.077 Uiso 1 1 calc R U . . .
H51C H 0.993432 0.902808 0.186459 0.077 Uiso 1 1 calc R U . . .
C99 C 0.7792(2) 0.41650(13) -0.12198(12) 0.0519(7) Uani 1 1 d . . . . .
H52A H 0.829363 0.413491 -0.135089 0.062 Uiso 1 1 calc R U . . .
H52B H 0.755149 0.379577 -0.108434 0.062 Uiso 1 1 calc R U . . .
C65 C 0.44684(19) 0.81320(15) 0.19125(14) 0.0548(8) Uani 1 1 d . . . . .
H54A H 0.417015 0.812093 0.223385 0.082 Uiso 1 1 calc R U . . .
H54B H 0.441228 0.777506 0.191120 0.082 Uiso 1 1 calc R U . . .
H54C H 0.432080 0.844414 0.156024 0.082 Uiso 1 1 calc R U . . .
C49 C 0.7121(2) 0.92020(14) 0.07236(15) 0.0611(9) Uani 1 1 d . . . . .
H55A H 0.711636 0.916621 0.109965 0.092 Uiso 1 1 calc R U . . .
H55B H 0.670064 0.940975 0.054451 0.092 Uiso 1 1 calc R U . . .
H55C H 0.755592 0.940671 0.049189 0.092 Uiso 1 1 calc R U . . .
C103 C 0.4272(2) 0.23448(15) 0.01526(15) 0.0554(8) Uani 1 1 d . . . . .
H56M H 0.425582 0.239034 0.048876 0.083 Uiso 1 1 calc R U . . .
H56B H 0.402510 0.199196 0.024895 0.083 Uiso 1 1 calc R U . . .
H56C H 0.403519 0.266321 -0.014294 0.083 Uiso 1 1 calc R U . . .
C101 C 0.5123(2) 0.22224(14) -0.05838(13) 0.0536(8) Uani 1 1 d . . . . .
H57A H 0.486336 0.187337 -0.048329 0.080 Uiso 1 1 calc R U . . .
H57B H 0.562739 0.218836 -0.069100 0.080 Uiso 1 1 calc R U . . .
H57C H 0.491675 0.253996 -0.090195 0.080 Uiso 1 1 calc R U . . .
C58 C 0.7701(2) 0.71312(17) 0.45689(16) 0.0590(8) Uani 1 1 d . . . . .
H5N H 0.816769 0.698369 0.448960 0.071 Uiso 1 1 calc R U . . .
C106 C 0.7767(2) 0.08191(16) 0.00966(14) 0.0621(9) Uani 1 1 d . . . . .
H5D1 H 0.731110 0.063579 0.012799 0.093 Uiso 1 1 calc R U . . .
H5D2 H 0.816240 0.059047 0.006236 0.093 Uiso 1 1 calc R U . . .
H5D3 H 0.779650 0.119443 -0.023822 0.093 Uiso 1 1 calc R U . . .
C1 C 0.44658(19) -0.02540(15) 0.81274(15) 0.0546(7) Uani 1 1 d . . . . .
H5E1 H 0.451785 -0.013185 0.840635 0.082 Uiso 1 1 calc R U . . .
H5E2 H 0.409932 -0.055398 0.827755 0.082 Uiso 1 1 calc R U . . .
H5E3 H 0.432329 0.006655 0.777873 0.082 Uiso 1 1 calc R U . . .
C107 C 0.7837(3) 0.02939(16) 0.11650(15) 0.0659(10) Uani 1 1 d . . . . .
H138 H 0.793672 0.034237 0.148526 0.099 Uiso 1 1 calc R U . . .
H5F2 H 0.821345 0.006961 0.109812 0.099 Uiso 1 1 calc R U . . .
H5F3 H 0.737429 0.009904 0.124946 0.099 Uiso 1 1 calc R U . . .
C3 C 0.5420(2) -0.10261(15) 0.85334(15) 0.0626(9) Uani 1 1 d . . . . .
H5G1 H 0.584339 -0.118619 0.842786 0.094 Uiso 1 1 calc R U . . .
H5G2 H 0.502579 -0.130431 0.868726 0.094 Uiso 1 1 calc R U . . .
H5G3 H 0.552907 -0.092748 0.881943 0.094 Uiso 1 1 calc R U . . .
C5I C 0.6738(2) -0.19644(17) 0.78640(16) 0.0712(11) Uani 1 1 d . . . . .
H5I1 H 0.716437 -0.219502 0.798037 0.107 Uiso 1 1 calc R U . . .
H5I2 H 0.631408 -0.221121 0.798147 0.107 Uiso 1 1 calc R U . . .
H5I3 H 0.668892 -0.172497 0.804180 0.107 Uiso 1 1 calc R U . . .
C7 C 0.7498(3) 0.03729(16) 0.90404(13) 0.0692(11) Uani 1 1 d . . . . .
H5L1 H 0.797435 0.040066 0.914326 0.104 Uiso 1 1 calc R U . . .
H5L2 H 0.745845 0.002475 0.901938 0.104 Uiso 1 1 calc R U . . .
H5L3 H 0.713435 0.036756 0.932656 0.104 Uiso 1 1 calc R U . . .
C93 C 0.6897(2) -0.19548(16) 0.6926(2) 0.0704(10) Uani 1 1 d . . . . .
H5M1 H 0.734934 -0.215503 0.701154 0.106 Uiso 1 1 calc R U . . .
H5M2 H 0.689625 -0.171571 0.651623 0.106 Uiso 1 1 calc R U . . .
H5M3 H 0.649920 -0.222933 0.706788 0.106 Uiso 1 1 calc R U . . .
C59 C 0.7829(3) 0.7741(2) 0.4413(3) 0.0914(16) Uani 1 1 d . . . . .
H5S1 H 0.794077 0.796811 0.400384 0.137 Uiso 1 1 calc R U . . .
H5S2 H 0.823105 0.776427 0.460508 0.137 Uiso 1 1 calc R U . . .
H5S3 H 0.739886 0.788493 0.453094 0.137 Uiso 1 1 calc R U . . .
C57 C 0.7475(4) 0.6772(3) 0.5212(2) 0.110(2) Uani 1 1 d . . . . .
H5X1 H 0.786216 0.677881 0.542479 0.166 Uiso 1 1 calc R U . . .
H5X2 H 0.737766 0.638189 0.530535 0.166 Uiso 1 1 calc R U . . .
H5X3 H 0.704346 0.692865 0.531159 0.166 Uiso 1 1 calc R U . . .
C98 C 0.7438(3) 0.4597(2) -0.17058(18) 0.0808(13) Uani 1 1 d . . . . .
H98 H 0.698674 0.470101 -0.155324 0.097 Uiso 1 1 calc R U . . .
C42A C 0.7960(5) 0.5161(2) -0.2028(2) 0.131(3) Uani 1 1 d . . . . .
H42B H 0.798704 0.532710 -0.178223 0.197 Uiso 1 1 calc R U . . .
H42C H 0.776607 0.543617 -0.237905 0.197 Uiso 1 1 calc R U . . .
H42D H 0.844002 0.505506 -0.211618 0.197 Uiso 1 1 calc R U . . .
C51A C 0.7233(6) 0.4382(3) -0.2100(3) 0.147(4) Uani 1 1 d . . . . .
H51D H 0.766681 0.432151 -0.229217 0.220 Uiso 1 1 calc R U . . .
H51E H 0.693759 0.466256 -0.238047 0.220 Uiso 1 1 calc R U . . .
H51F H 0.696210 0.402599 -0.187831 0.220 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
O22 C14 1.341(3) . ?
O156 C86 1.366(3) . ?
O16 C139 1.348(3) . ?
O6 C37 1.362(3) . ?
O20 C84 1.332(3) . ?
O23 C69 1.358(3) . ?
O24 C72 1.366(3) . ?
O4 C31 1.339(3) . ?
O13 C127 1.365(4) . ?
O5 C33 1.364(3) . ?
O17 C141 1.358(4) . ?
O19 C80 1.355(3) . ?
O3 C27 1.348(3) . ?
O15 C133 1.334(3) . ?
O26 C78 1.362(3) . ?
O2 C3P 1.360(3) . ?
O34 C1M 1.357(3) . ?
O8 C45 1.368(3) . ?
O18 C3Q 1.350(4) . ?
O25 C74 1.362(3) . ?
O14 C131 1.365(3) . ?
O11 C120 1.362(3) . ?
O1 C22 1.349(4) . ?
O12 C125 1.364(3) . ?
N52 C89 1.302(3) . ?
N52 C153 1.386(3) . ?
N28 C150 1.321(4) . ?
N28 C151 1.359(3) . ?
N31 C2E 1.281(4) . ?
N31 C151 1.399(3) . ?
N4 C145 1.325(4) . ?
N4 C144 1.360(3) . ?
N41 C91 1.294(3) . ?
N41 C147 1.379(4) . ?
N27 C34 1.291(4) . ?
N27 C150 1.390(3) . ?
N47 C92 1.301(4) . ?
N47 C155 1.396(4) . ?
N38 C147 1.322(4) . ?
N38 C146 1.355(4) . ?
N57 C42 1.295(3) . ?
N57 C144 1.392(3) . ?
N53 C152 1.339(4) . ?
N53 C153 1.362(4) . ?
N11 C90 1.285(4) . ?
N11 C145 1.387(3) . ?
N48 C154 1.319(4) . ?
N48 C155 1.350(4) . ?
N37 C39 1.290(4) . ?
N37 C146 1.394(3) . ?
N14 C145 1.333(4) . ?
N14 N20 1.366(3) . ?
N20 C144 1.307(4) . ?
N45 C148 1.326(3) . ?
N45 C149 1.350(4) . ?
N29 C150 1.324(4) . ?
N29 N30 1.357(3) . ?
N46 C136 1.307(4) . ?
N46 C149 1.401(3) . ?
N40 C147 1.339(4) . ?
N40 N39 1.374(3) . ?
N30 C151 1.321(4) . ?
N56 C122 1.290(4) . ?
N56 C152 1.373(4) . ?
N42 C4K 1.292(3) . ?
N42 C148 1.383(3) . ?
N55 C152 1.335(4) . ?
N55 N54 1.374(3) . ?
C87 C86 1.395(3) . ?
C87 C88 1.404(3) . ?
C87 C51 1.517(4) . ?
C67 C18 1.383(3) . ?
C67 C14 1.409(3) . ?
C67 C51 1.531(3) . ?
C88 C83 1.382(4) . ?
N39 C146 1.318(4) . ?
C14 C70 1.423(4) . ?
C82 C81 1.395(4) . ?
C82 C77 1.408(3) . ?
N51 C129 1.297(4) . ?
N51 C154 1.389(4) . ?
C84 C83 1.416(4) . ?
C84 C85 1.426(3) . ?
C18 C68 1.406(3) . ?
C41 C36 1.394(4) . ?
C41 C40 1.397(4) . ?
C70 C69 1.419(3) . ?
C70 C89 1.433(3) . ?
N54 C153 1.327(4) . ?
C51 C50 1.541(3) . ?
C37 C36 1.391(3) . ?
C37 C38 1.416(4) . ?
N49 C155 1.311(4) . ?
N49 N50 1.362(4) . ?
C85 C86 1.408(4) . ?
C85 C92 1.419(4) . ?
C83 C62 1.526(3) . ?
N44 C149 1.313(4) . ?
N44 N43 1.370(3) . ?
C77 C78 1.378(4) . ?
C77 C61 1.526(4) . ?
N43 C148 1.330(4) . ?
C81 C80 1.405(4) . ?
C81 C62 1.517(3) . ?
C40 C1M 1.402(3) . ?
C40 C15 1.524(4) . ?
C139 C26 1.404(3) . ?
C139 C140 1.403(4) . ?
C1M C38 1.403(4) . ?
C36 C43 1.532(3) . ?
C29 C25 1.386(4) . ?
C29 C28 1.399(4) . ?
C28 C27 1.399(4) . ?
C28 C9 1.523(4) . ?
C137 C142 1.377(4) . ?
C137 C26 1.404(4) . ?
C62 C63 1.534(3) . ?
C76 C75 1.390(4) . ?
C76 C71 1.395(4) . ?
C75 C74 1.399(4) . ?
C75 C61 1.527(4) . ?
C68 C69 1.396(3) . ?
C68 C56 1.520(3) . ?
C56 C71 1.525(3) . ?
C56 C55 1.540(3) . ?
C9 C30 1.519(4) . ?
C9 C8 1.537(3) . ?
C50 C48 1.533(4) . ?
C20 C33 1.387(4) . ?
C20 C35 1.404(4) . ?
C20 C43 1.527(3) . ?
C25 C3P 1.409(4) . ?
C25 C5 1.507(4) . ?
C33 C32 1.423(3) . ?
C143 C134 1.375(3) . ?
C143 C130 1.407(4) . ?
N50 C154 1.341(4) . ?
C26 C110 1.519(4) . ?
C30 C35 1.392(3) . ?
C30 C31 1.406(4) . ?
C80 C79 1.414(4) . ?
C71 C72 1.392(3) . ?
C64 C66 1.523(4) . ?
C64 C65 1.525(5) . ?
C64 C63 1.528(4) . ?
C31 C32 1.418(4) . ?
C38 C34 1.447(3) . ?
C2E C140 1.443(3) . ?
C32 C42 1.436(4) . ?
C24 C19 1.388(4) . ?
C24 C23 1.401(4) . ?
C61 C60 1.530(4) . ?
C134 C133 1.411(3) . ?
C134 C110 1.520(4) . ?
C55 C53 1.537(4) . ?
C117 C3Q 1.386(4) . ?
C117 C118 1.405(4) . ?
C117 C116 1.518(4) . ?
C128 C124 1.390(4) . ?
C128 C127 1.396(4) . ?
C128 C105 1.525(4) . ?
C23 C22 1.397(4) . ?
C23 C5 1.539(3) . ?
C127 C126 1.404(4) . ?
C141 C142 1.393(3) . ?
C141 C140 1.421(4) . ?
C110 C109 1.541(3) . ?
C79 C78 1.416(4) . ?
C79 C91 1.444(4) . ?
C124 C123 1.395(4) . ?
C142 C116 1.527(3) . ?
C109 C108 1.525(4) . ?
C118 C119 1.394(4) . ?
C27 C44 1.413(4) . ?
C72 C73 1.415(4) . ?
C105 C130 1.526(3) . ?
C105 C104 1.545(3) . ?
C43 C13 1.545(3) . ?
C74 C73 1.407(4) . ?
C119 C120 1.388(4) . ?
C119 C47 1.523(4) . ?
C15 C19 1.530(4) . ?
C15 C16 1.531(3) . ?
C5 C4 1.541(3) . ?
C11 C10 1.512(5) . ?
C11 C12 1.528(4) . ?
C11 C13 1.534(4) . ?
C116 C112 1.546(3) . ?
C19 C45 1.393(4) . ?
C131 C130 1.381(4) . ?
C131 C132 1.420(4) . ?
C123 C125 1.400(4) . ?
C123 C47 1.526(4) . ?
C53 C54 1.524(4) . ?
C53 C52 1.527(4) . ?
C8 C6 1.528(4) . ?
C133 C132 1.424(4) . ?
C3P C44 1.398(4) . ?
C3Q C121 1.419(4) . ?
C112 C113 1.537(4) . ?
C22 C21 1.409(4) . ?
C121 C120 1.409(4) . ?
C121 C122 1.438(4) . ?
C48 C46 1.511(4) . ?
C48 C49 1.527(4) . ?
C104 C102 1.534(4) . ?
C44 C39 1.439(4) . ?
C132 C136 1.426(4) . ?
C21 C45 1.407(4) . ?
C21 C4K 1.435(4) . ?
C90 C73 1.445(4) . ?
C47 C99 1.534(4) . ?
C60 C58 1.535(4) . ?
C125 C126 1.420(5) . ?
C4 C2 1.511(4) . ?
C16 C17 1.537(4) . ?
C113 C94 1.525(5) . ?
C113 C115 1.531(4) . ?
C17 C93 1.501(5) . ?
C17 C5I 1.524(5) . ?
C108 C107 1.510(5) . ?
C108 C106 1.525(4) . ?
C126 C129 1.443(4) . ?
C4J C6 1.521(4) . ?
C102 C103 1.515(5) . ?
C102 C101 1.537(4) . ?
C6 C7 1.526(4) . ?
C2 C3 1.536(4) . ?
C2 C1 1.537(5) . ?
C99 C98 1.447(5) . ?
C58 C59 1.486(6) . ?
C58 C57 1.522(7) . ?
C98 C51A 1.501(8) . ?
C98 C42A 1.607(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
C89 N52 C153 124.1(2) . . ?
C150 N28 C151 101.1(2) . . ?
C2E N31 C151 120.5(2) . . ?
C145 N4 C144 101.8(2) . . ?
C91 N41 C147 123.3(3) . . ?
C34 N27 C150 117.1(2) . . ?
C92 N47 C155 121.0(2) . . ?
C147 N38 C146 102.2(2) . . ?
C42 N57 C144 123.2(2) . . ?
C152 N53 C153 101.7(2) . . ?
C90 N11 C145 116.8(2) . . ?
C154 N48 C155 101.9(2) . . ?
C39 N37 C146 118.1(3) . . ?
C145 N14 N20 109.7(2) . . ?
C144 N20 N14 101.8(2) . . ?
C148 N45 C149 102.3(2) . . ?
C150 N29 N30 110.0(2) . . ?
C136 N46 C149 124.2(3) . . ?
C147 N40 N39 108.3(2) . . ?
C151 N30 N29 101.3(2) . . ?
C122 N56 C152 122.0(3) . . ?
C4K N42 C148 121.1(3) . . ?
C152 N55 N54 110.0(2) . . ?
C86 C87 C88 117.5(2) . . ?
C86 C87 C51 121.7(2) . . ?
C88 C87 C51 120.7(2) . . ?
C18 C67 C14 117.5(2) . . ?
C18 C67 C51 123.8(2) . . ?
C14 C67 C51 118.7(2) . . ?
C83 C88 C87 124.2(2) . . ?
C146 N39 N40 102.6(2) . . ?
O22 C14 C67 120.1(2) . . ?
O22 C14 C70 119.7(2) . . ?
C67 C14 C70 120.2(2) . . ?
C81 C82 C77 123.9(2) . . ?
C129 N51 C154 118.7(3) . . ?
O20 C84 C83 120.0(2) . . ?
O20 C84 C85 120.4(2) . . ?
C83 C84 C85 119.6(2) . . ?
C67 C18 C68 124.6(2) . . ?
C36 C41 C40 124.1(2) . . ?
C69 C70 C14 119.9(2) . . ?
C69 C70 C89 119.2(2) . . ?
C14 C70 C89 120.7(2) . . ?
C153 N54 N55 101.5(2) . . ?
C87 C51 C67 111.04(19) . . ?
C87 C51 C50 113.5(2) . . ?
C67 C51 C50 112.4(2) . . ?
O6 C37 C36 118.7(2) . . ?
O6 C37 C38 120.1(2) . . ?
C36 C37 C38 121.2(2) . . ?
C155 N49 N50 101.6(3) . . ?
C86 C85 C92 119.2(2) . . ?
C86 C85 C84 119.9(2) . . ?
C92 C85 C84 120.9(2) . . ?
C88 C83 C84 117.8(2) . . ?
C88 C83 C62 122.2(2) . . ?
C84 C83 C62 120.0(2) . . ?
C149 N44 N43 101.3(2) . . ?
C78 C77 C82 117.4(2) . . ?
C78 C77 C61 119.6(2) . . ?
C82 C77 C61 123.0(2) . . ?
C148 N43 N44 110.1(2) . . ?
C82 C81 C80 117.4(2) . . ?
C82 C81 C62 122.6(2) . . ?
C80 C81 C62 119.9(2) . . ?
C41 C40 C1M 117.3(2) . . ?
C41 C40 C15 122.2(2) . . ?
C1M C40 C15 120.4(2) . . ?
O156 C86 C87 122.8(2) . . ?
O156 C86 C85 116.4(2) . . ?
C87 C86 C85 120.9(2) . . ?
O16 C139 C26 122.8(2) . . ?
O16 C139 C140 116.3(2) . . ?
C26 C139 C140 120.9(2) . . ?
O34 C1M C40 122.9(2) . . ?
O34 C1M C38 116.3(2) . . ?
C40 C1M C38 120.8(2) . . ?
C37 C36 C41 117.2(2) . . ?
C37 C36 C43 119.7(2) . . ?
C41 C36 C43 123.1(2) . . ?
C25 C29 C28 124.4(2) . . ?
C27 C28 C29 117.6(3) . . ?
C27 C28 C9 120.4(2) . . ?
C29 C28 C9 122.0(2) . . ?
C142 C137 C26 124.1(2) . . ?
C81 C62 C83 109.41(19) . . ?
C81 C62 C63 113.1(2) . . ?
C83 C62 C63 113.0(2) . . ?
C75 C76 C71 124.5(2) . . ?
C76 C75 C74 117.2(2) . . ?
C76 C75 C61 121.5(2) . . ?
C74 C75 C61 121.3(2) . . ?
C69 C68 C18 117.5(2) . . ?
C69 C68 C56 120.9(2) . . ?
C18 C68 C56 121.6(2) . . ?
O23 C69 C68 124.1(2) . . ?
O23 C69 C70 115.6(2) . . ?
C68 C69 C70 120.3(2) . . ?
C68 C56 C71 110.3(2) . . ?
C68 C56 C55 114.42(19) . . ?
C71 C56 C55 112.0(2) . . ?
C30 C9 C28 110.47(19) . . ?
C30 C9 C8 112.2(2) . . ?
C28 C9 C8 113.7(2) . . ?
C48 C50 C51 114.6(2) . . ?
C33 C20 C35 117.2(2) . . ?
C33 C20 C43 123.0(2) . . ?
C35 C20 C43 119.7(2) . . ?
C29 C25 C3P 116.8(2) . . ?
C29 C25 C5 122.6(2) . . ?
C3P C25 C5 120.6(2) . . ?
N52 C89 C70 119.4(2) . . ?
N30 C151 N28 116.0(2) . . ?
N30 C151 N31 119.6(2) . . ?
N28 C151 N31 124.4(3) . . ?
O5 C33 C20 123.0(2) . . ?
O5 C33 C32 116.1(2) . . ?
C20 C33 C32 120.8(2) . . ?
C134 C143 C130 125.1(2) . . ?
C154 N50 N49 109.5(3) . . ?
C139 C26 C137 117.2(2) . . ?
C139 C26 C110 121.7(2) . . ?
C137 C26 C110 121.1(2) . . ?
C35 C30 C31 117.5(2) . . ?
C35 C30 C9 122.3(2) . . ?
C31 C30 C9 120.2(2) . . ?
O19 C80 C81 122.9(2) . . ?
O19 C80 C79 116.6(2) . . ?
C81 C80 C79 120.6(3) . . ?
C30 C35 C20 124.5(2) . . ?
C72 C71 C76 117.0(2) . . ?
C72 C71 C56 120.8(2) . . ?
C76 C71 C56 122.2(2) . . ?
C66 C64 C65 110.2(3) . . ?
C66 C64 C63 110.8(2) . . ?
C65 C64 C63 111.6(2) . . ?
O4 C31 C30 119.3(2) . . ?
O4 C31 C32 120.6(2) . . ?
C30 C31 C32 120.1(2) . . ?
C1M C38 C37 119.3(2) . . ?
C1M C38 C34 118.9(2) . . ?
C37 C38 C34 121.8(2) . . ?
N31 C2E C140 121.4(2) . . ?
C31 C32 C33 119.8(2) . . ?
C31 C32 C42 120.2(2) . . ?
C33 C32 C42 119.9(2) . . ?
C19 C24 C23 124.7(2) . . ?
C77 C61 C75 111.6(2) . . ?
C77 C61 C60 115.3(2) . . ?
C75 C61 C60 111.3(2) . . ?
C143 C134 C133 117.0(2) . . ?
C143 C134 C110 123.6(2) . . ?
C133 C134 C110 119.4(2) . . ?
C53 C55 C56 116.0(2) . . ?
C3Q C117 C118 117.8(3) . . ?
C3Q C117 C116 118.8(3) . . ?
C118 C117 C116 123.2(2) . . ?
C124 C128 C127 117.5(3) . . ?
C124 C128 C105 122.9(2) . . ?
C127 C128 C105 119.5(3) . . ?
C22 C23 C24 116.6(2) . . ?
C22 C23 C5 120.8(2) . . ?
C24 C23 C5 122.5(2) . . ?
O13 C127 C128 118.6(3) . . ?
O13 C127 C126 120.1(2) . . ?
C128 C127 C126 121.2(3) . . ?
O17 C141 C142 119.4(2) . . ?
O17 C141 C140 119.5(2) . . ?
C142 C141 C140 121.1(3) . . ?
C26 C110 C134 111.2(2) . . ?
C26 C110 C109 113.5(2) . . ?
C134 C110 C109 112.5(2) . . ?
C80 C79 C78 119.2(3) . . ?
C80 C79 C91 118.8(3) . . ?
C78 C79 C91 121.9(2) . . ?
N39 C146 N38 115.3(2) . . ?
N39 C146 N37 120.9(3) . . ?
N38 C146 N37 123.8(3) . . ?
N20 C144 N4 116.0(2) . . ?
N20 C144 N57 124.9(2) . . ?
N4 C144 N57 119.0(2) . . ?
C128 C124 C123 124.2(2) . . ?
N28 C150 N29 111.5(2) . . ?
N28 C150 N27 128.3(3) . . ?
N29 C150 N27 120.1(2) . . ?
C137 C142 C141 117.6(2) . . ?
C137 C142 C116 122.9(2) . . ?
C141 C142 C116 119.4(2) . . ?
O26 C78 C77 119.2(3) . . ?
O26 C78 C79 119.2(2) . . ?
C77 C78 C79 121.5(2) . . ?
C108 C109 C110 115.1(2) . . ?
C119 C118 C117 123.9(2) . . ?
O3 C27 C28 123.2(3) . . ?
O3 C27 C44 116.6(2) . . ?
C28 C27 C44 120.2(3) . . ?
O24 C72 C71 119.3(2) . . ?
O24 C72 C73 119.7(2) . . ?
C71 C72 C73 120.9(2) . . ?
N27 C34 C38 121.3(2) . . ?
N49 C155 N48 116.3(3) . . ?
N49 C155 N47 119.3(3) . . ?
N48 C155 N47 124.3(3) . . ?
C128 C105 C130 110.8(2) . . ?
C128 C105 C104 112.6(2) . . ?
C130 C105 C104 112.3(2) . . ?
C64 C63 C62 116.1(2) . . ?
N4 C145 N14 110.7(2) . . ?
N4 C145 N11 127.5(3) . . ?
N14 C145 N11 121.8(2) . . ?
C20 C43 C36 111.4(2) . . ?
C20 C43 C13 111.69(19) . . ?
C36 C43 C13 112.0(2) . . ?
O25 C74 C75 122.8(3) . . ?
O25 C74 C73 116.5(2) . . ?
C75 C74 C73 120.8(2) . . ?
C120 C119 C118 117.2(3) . . ?
C120 C119 C47 118.2(2) . . ?
C118 C119 C47 124.6(2) . . ?
N47 C92 C85 121.6(2) . . ?
C139 C140 C141 118.9(2) . . ?
C139 C140 C2E 120.8(2) . . ?
C141 C140 C2E 120.3(3) . . ?
C40 C15 C19 110.6(2) . . ?
C40 C15 C16 113.6(2) . . ?
C19 C15 C16 112.5(2) . . ?
N41 C91 C79 120.0(3) . . ?
C25 C5 C23 111.4(2) . . ?
C25 C5 C4 112.4(2) . . ?
C23 C5 C4 112.6(2) . . ?
C10 C11 C12 111.9(3) . . ?
C10 C11 C13 112.6(2) . . ?
C12 C11 C13 109.5(2) . . ?
C117 C116 C142 108.3(2) . . ?
C117 C116 C112 114.7(2) . . ?
C142 C116 C112 112.2(2) . . ?
C24 C19 C45 117.0(2) . . ?
C24 C19 C15 122.7(2) . . ?
C45 C19 C15 120.3(2) . . ?
N54 C153 N53 116.0(2) . . ?
N54 C153 N52 125.4(3) . . ?
N53 C153 N52 118.6(3) . . ?
O14 C131 C130 123.7(2) . . ?
O14 C131 C132 115.4(2) . . ?
C130 C131 C132 120.9(2) . . ?
C124 C123 C125 117.1(3) . . ?
C124 C123 C47 121.9(2) . . ?
C125 C123 C47 121.0(3) . . ?
C54 C53 C52 110.4(2) . . ?
C54 C53 C55 109.0(2) . . ?
C52 C53 C55 111.9(2) . . ?
N38 C147 N40 111.6(3) . . ?
N38 C147 N41 120.6(3) . . ?
N40 C147 N41 127.7(3) . . ?
C6 C8 C9 115.3(2) . . ?
O15 C133 C134 119.5(2) . . ?
O15 C133 C132 120.2(2) . . ?
C134 C133 C132 120.3(2) . . ?
C11 C13 C43 115.1(2) . . ?
O2 C3P C44 119.6(2) . . ?
O2 C3P C25 119.2(2) . . ?
C44 C3P C25 121.2(3) . . ?
O18 C3Q C117 124.0(3) . . ?
O18 C3Q C121 115.7(2) . . ?
C117 C3Q C121 120.3(3) . . ?
C113 C112 C116 114.1(2) . . ?
C131 C130 C143 117.3(2) . . ?
C131 C130 C105 121.5(2) . . ?
C143 C130 C105 121.2(2) . . ?
O1 C22 C23 123.0(2) . . ?
O1 C22 C21 115.9(2) . . ?
C23 C22 C21 121.1(3) . . ?
C120 C121 C3Q 119.5(3) . . ?
C120 C121 C122 121.7(3) . . ?
C3Q C121 C122 118.8(3) . . ?
C46 C48 C49 110.7(2) . . ?
C46 C48 C50 112.7(2) . . ?
C49 C48 C50 110.1(3) . . ?
C102 C104 C105 115.3(2) . . ?
O11 C120 C119 119.0(3) . . ?
O11 C120 C121 119.7(2) . . ?
C119 C120 C121 121.3(3) . . ?
C3P C44 C27 119.9(2) . . ?
C3P C44 C39 121.6(3) . . ?
C27 C44 C39 118.4(3) . . ?
C131 C132 C133 119.4(2) . . ?
C131 C132 C136 120.7(3) . . ?
C133 C132 C136 119.9(2) . . ?
N55 C152 N53 110.8(2) . . ?
N55 C152 N56 129.0(3) . . ?
N53 C152 N56 120.2(3) . . ?
N57 C42 C32 120.4(2) . . ?
C45 C21 C22 119.4(2) . . ?
C45 C21 C4K 122.0(2) . . ?
C22 C21 C4K 118.3(3) . . ?
N11 C90 C73 123.6(3) . . ?
C74 C73 C72 119.4(2) . . ?
C74 C73 C90 118.9(2) . . ?
C72 C73 C90 121.6(3) . . ?
O8 C45 C19 118.2(2) . . ?
O8 C45 C21 120.5(2) . . ?
C19 C45 C21 121.2(2) . . ?
C119 C47 C123 111.9(2) . . ?
C119 C47 C99 113.5(2) . . ?
C123 C47 C99 112.8(3) . . ?
C61 C60 C58 112.2(3) . . ?
O12 C125 C123 122.7(3) . . ?
O12 C125 C126 116.3(2) . . ?
C123 C125 C126 121.0(3) . . ?
C2 C4 C5 113.9(2) . . ?
N48 C154 N50 110.6(2) . . ?
N48 C154 N51 129.7(3) . . ?
N50 C154 N51 119.6(3) . . ?
N46 C136 C132 118.9(3) . . ?
N37 C39 C44 122.2(3) . . ?
C15 C16 C17 113.5(2) . . ?
C94 C113 C115 111.2(3) . . ?
C94 C113 C112 112.4(2) . . ?
C115 C113 C112 108.5(2) . . ?
C93 C17 C5I 110.1(3) . . ?
C93 C17 C16 112.6(3) . . ?
C5I C17 C16 110.9(3) . . ?
C107 C108 C109 113.4(3) . . ?
C107 C108 C106 111.2(3) . . ?
C109 C108 C106 110.8(3) . . ?
C127 C126 C125 118.9(2) . . ?
C127 C126 C129 122.4(3) . . ?
C125 C126 C129 118.5(3) . . ?
N42 C4K C21 120.4(3) . . ?
C103 C102 C104 112.4(3) . . ?
C103 C102 C101 112.1(3) . . ?
C104 C102 C101 109.6(3) . . ?
C4J C6 C7 110.0(2) . . ?
C4J C6 C8 112.6(2) . . ?
C7 C6 C8 109.1(3) . . ?
N51 C129 C126 119.9(3) . . ?
N44 C149 N45 116.1(2) . . ?
N44 C149 N46 125.3(3) . . ?
N45 C149 N46 118.6(3) . . ?
N45 C148 N43 110.2(2) . . ?
N45 C148 N42 120.8(3) . . ?
N43 C148 N42 128.8(2) . . ?
N56 C122 C121 119.7(3) . . ?
C4 C2 C3 109.8(3) . . ?
C4 C2 C1 110.6(2) . . ?
C3 C2 C1 111.5(3) . . ?
C98 C99 C47 114.9(3) . . ?
C59 C58 C57 110.2(4) . . ?
C59 C58 C60 111.7(3) . . ?
C57 C58 C60 112.8(4) . . ?
C99 C98 C51A 112.8(4) . . ?
C99 C98 C42A 107.9(5) . . ?
C51A C98 C42A 113.1(5) . . ?

_refine_diff_density_max         1.323
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.079







