# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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-302-Pro
_database_code_depnum_ccdc_archive 'CCDC 2113144'
loop_
_audit_author_name
_audit_author_address
'Daqiang Yuan'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-09-30 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            CPOC-302-Pro
_chemical_melting_point          ?
_chemical_formula_moiety         'C492 H528 N48 O60'
_chemical_formula_sum            'C492 H528 N48 O60'
_chemical_formula_weight         8073.59

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      trigonal
_space_group_IT_number           158
_space_group_name_H-M_alt        'P 3 c 1'
_space_group_name_Hall           'P 3 -2"c'

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

_cell_length_a                   32.5182(19)
_cell_length_b                   32.5182(19)
_cell_length_c                   51.424(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     47092(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    2690
_cell_measurement_theta_min      2.3390
_cell_measurement_theta_max      69.4420

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.569
_exptl_crystal_F_000             8592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.302
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.92486
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.24a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            183245
_diffrn_reflns_av_unetI/netI     0.6196
_diffrn_reflns_av_R_equivalents  0.8666
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_theta_min         2.327
_diffrn_reflns_theta_max         77.023
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_point_group_measured_fraction_full 0.927
_reflns_number_total             58296
_reflns_number_gt                7777
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_max     0.780
_reflns_Friedel_fraction_full    0.855

_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       'CrysAlisPro 1.171.42.24a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.24a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.24a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXD-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0929P)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_abs_structure_details 
;
 Flack x determined using 1424 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(3)
_chemical_absolute_configuration .
_refine_ls_number_reflns         58296
_refine_ls_number_parameters     1336
_refine_ls_number_restraints     2020
_refine_ls_R_factor_all          0.4055
_refine_ls_R_factor_gt           0.1220
_refine_ls_wR_factor_ref         0.3757
_refine_ls_wR_factor_gt          0.2206
_refine_ls_goodness_of_fit_ref   0.793
_refine_ls_restrained_S_all      4.135
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001

# start Validation Reply Form
_vrf_PLAT020_CPOC-302-Pro        
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.867 Report
RESPONSE: The crystal is small. The overall quality of the data was poor 
due to high porous nature of the compound and the severe disorder in the 
structure that rendered the crystal quality low. The high R factor results 
from the weak diffraction, and the inclusion of reflections that are 
essentially unobserved.
;
_vrf_PLAT026_CPOC-302-Pro        
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        13% Check
RESPONSE: The crystal has very diffraction, and the inclusion of reflections 
that are essentially unobserved, which resulted in low numbers of observed 
reflections.
;
_vrf_PLAT369_CPOC-302-Pro        
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C14_4    - C14_6_   .       1.74 Ang.
RESPONSE: Extremely poor-quality crystal resulted in poor data, overall poor 
model and hence low bond precision. However, this does not indicate an 
incorrect atom type assignment.
;
# end Validation Reply Form

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
C49 C 0.0961(7) 0.9310(6) 0.5710(3) 0.087(7) Uani 1 1 d D . . . .
H49 H 0.066362 0.903527 0.576762 0.104 Uiso 1 1 calc R U . . .
C50 C 0.0795(5) 0.9600(5) 0.5513(3) 0.054(4) Uani 1 1 d D . . . .
H50A H 0.062763 0.971512 0.561933 0.065 Uiso 1 1 calc R U . . .
H50B H 0.108381 0.987791 0.545421 0.065 Uiso 1 1 calc R U . . .
C51 C 0.0485(6) 0.9373(7) 0.5267(4) 0.093(7) Uani 1 1 d D . . . .
H51 H 0.059125 0.916122 0.519798 0.112 Uiso 1 1 calc R U . . .
C52 C -0.0012(6) 0.9032(6) 0.5394(4) 0.097(7) Uani 1 1 d D . . . .
H52A H -0.025836 0.895404 0.526852 0.146 Uiso 1 1 calc R U . . .
H52B H -0.005924 0.918670 0.554047 0.146 Uiso 1 1 calc R U . . .
H52C H -0.002051 0.874640 0.545106 0.146 Uiso 1 1 calc R U . . .
C53 C 0.0568(11) 0.9724(10) 0.5040(6) 0.201(16) Uani 1 1 d D . . . .
H53A H 0.089971 0.990029 0.499887 0.302 Uiso 1 1 calc R U . . .
H53B H 0.046199 0.994012 0.509223 0.302 Uiso 1 1 calc R U . . .
H53C H 0.039189 0.954931 0.489011 0.302 Uiso 1 1 calc R U . . .
C54 C 0.2179(7) 1.0762(7) 0.6159(4) 0.085(6) Uani 1 1 d D . . . .
H54 H 0.218803 1.090150 0.632942 0.102 Uiso 1 1 calc R U . . .
C55 C 0.2039(7) 1.1050(7) 0.5949(5) 0.106(8) Uani 1 1 d D . . . .
H55A H 0.210616 1.099069 0.577413 0.127 Uiso 1 1 calc R U . . .
H55B H 0.170279 1.094457 0.596156 0.127 Uiso 1 1 calc R U . . .
C56 C 0.2232(11) 1.1804(10) 0.5767(6) 0.189(15) Uani 1 1 d D . . . .
H56A H 0.237752 1.175312 0.561775 0.283 Uiso 1 1 calc R U . . .
H56B H 0.235844 1.213902 0.579181 0.283 Uiso 1 1 calc R U . . .
H56C H 0.189504 1.165252 0.574108 0.283 Uiso 1 1 calc R U . . .
C57 C 0.2337(9) 1.1591(8) 0.6012(5) 0.122(9) Uani 1 1 d D . . . .
H57 H 0.267586 1.169107 0.601923 0.146 Uiso 1 1 calc R U . . .
C58 C 0.2175(12) 1.1697(11) 0.6276(6) 0.216(18) Uani 1 1 d D . . . .
H58A H 0.224658 1.202140 0.627897 0.323 Uiso 1 1 calc R U . . .
H58B H 0.233917 1.164449 0.641588 0.323 Uiso 1 1 calc R U . . .
H58C H 0.183912 1.149036 0.629644 0.323 Uiso 1 1 calc R U . . .
C59 C 0.3429(6) 1.0900(6) 0.5556(3) 0.061(5) Uani 1 1 d D . . . .
H59 H 0.377645 1.105885 0.556164 0.073 Uiso 1 1 calc R U . . .
C60 C 0.3288(7) 1.1249(6) 0.5399(4) 0.086(6) Uani 1 1 d D . . . .
H60A H 0.337202 1.125304 0.521764 0.103 Uiso 1 1 calc R U . . .
H60B H 0.294538 1.110886 0.540675 0.103 Uiso 1 1 calc R U . . .
C61 C 0.3387(8) 1.2071(7) 0.5320(4) 0.106(8) Uani 1 1 d D . . . .
H61A H 0.359011 1.217350 0.516948 0.159 Uiso 1 1 calc R U . . .
H61B H 0.342802 1.234341 0.541416 0.159 Uiso 1 1 calc R U . . .
H61C H 0.306246 1.188366 0.526523 0.159 Uiso 1 1 calc R U . . .
C62 C 0.3517(7) 1.1772(6) 0.5494(5) 0.090(7) Uani 1 1 d D . . . .
H62 H 0.342113 1.178123 0.567397 0.108 Uiso 1 1 calc R U . . .
C63 C 0.4064(9) 1.2010(10) 0.5477(8) 0.27(2) Uani 1 1 d D . . . .
H63A H 0.415199 1.201441 0.529824 0.399 Uiso 1 1 d R U . . .
H63B H 0.417200 1.183487 0.557832 0.399 Uiso 1 1 d R U . . .
H63C H 0.420707 1.232986 0.554088 0.399 Uiso 1 1 d R U . . .
C64 C 0.2198(5) 0.9513(5) 0.5048(3) 0.045(4) Uani 1 1 d D . . . .
H64 H 0.221995 0.929540 0.492426 0.054 Uiso 1 1 calc R U . . .
C65 C 0.2098(6) 0.9864(6) 0.4867(4) 0.081(6) Uani 1 1 d D . . . .
H65A H 0.209144 1.010365 0.497629 0.097 Uiso 1 1 calc R U . . .
H65B H 0.235774 1.002536 0.474471 0.097 Uiso 1 1 calc R U . . .
C66 C 0.1567(7) 0.9192(7) 0.4541(4) 0.095(7) Uani 1 1 d D . . . .
H66A H 0.130364 0.910061 0.442475 0.142 Uiso 1 1 calc R U . . .
H66B H 0.150831 0.892731 0.464834 0.142 Uiso 1 1 calc R U . . .
H66C H 0.185119 0.929160 0.444146 0.142 Uiso 1 1 calc R U . . .
C67 C 0.1626(7) 0.9605(6) 0.4713(4) 0.097(7) Uani 1 1 d D . . . .
H67 H 0.137969 0.945476 0.484625 0.116 Uiso 1 1 calc R U . . .
C68 C 0.1569(6) 1.0024(6) 0.4606(4) 0.080(6) Uani 1 1 d D . . . .
H68A H 0.170395 1.010829 0.443458 0.120 Uiso 1 1 calc R U . . .
H68B H 0.172907 1.029342 0.471889 0.120 Uiso 1 1 calc R U . . .
H68C H 0.123751 0.992759 0.459762 0.120 Uiso 1 1 calc R U . . .
C69 C 0.6152(6) 1.0656(6) 0.9926(4) 0.072(5) Uani 1 1 d D . . . .
H69 H 0.594666 1.042016 1.005468 0.087 Uiso 1 1 calc R U . . .
C70 C 0.6498(6) 1.1104(6) 1.0061(4) 0.076(6) Uani 1 1 d D . . . .
H70A H 0.670964 1.132625 0.993170 0.091 Uiso 1 1 calc R U . . .
H70B H 0.669001 1.103291 1.017698 0.091 Uiso 1 1 calc R U . . .
C71 C 0.6593(7) 1.1716(7) 1.0406(4) 0.098(7) Uani 1 1 d D . . . .
H71A H 0.675918 1.201822 1.032034 0.147 Uiso 1 1 calc R U . . .
H71B H 0.681782 1.164031 1.048031 0.147 Uiso 1 1 calc R U . . .
H71C H 0.639703 1.173020 1.054176 0.147 Uiso 1 1 calc R U . . .
C72 C 0.6291(7) 1.1345(7) 1.0216(4) 0.087(6) Uani 1 1 d D . . . .
H72 H 0.613864 1.146734 1.009864 0.105 Uiso 1 1 calc R U . . .
C73 C 0.5944(8) 1.1022(8) 1.0407(5) 0.115(9) Uani 1 1 d D . . . .
H73A H 0.578617 1.117343 1.048623 0.172 Uiso 1 1 calc R U . . .
H73B H 0.610510 1.094661 1.053880 0.172 Uiso 1 1 calc R U . . .
H73C H 0.571406 1.073600 1.032204 0.172 Uiso 1 1 calc R U . . .
C74 C 0.7592(6) 1.0836(5) 0.9396(4) 0.063(5) Uani 1 1 d D . . . .
H74 H 0.773002 1.062950 0.938020 0.076 Uiso 1 1 calc R U . . .
C75 C 0.7915(5) 1.1224(6) 0.9570(4) 0.069(5) Uani 1 1 d D . . . .
H75A H 0.794721 1.109413 0.973396 0.082 Uiso 1 1 calc R U . . .
H75B H 0.778571 1.143005 0.960672 0.082 Uiso 1 1 calc R U . . .
C76 C 0.8701(9) 1.1921(10) 0.9599(6) 0.182(15) Uani 1 1 d D . . . .
H76A H 0.891561 1.185953 0.969768 0.273 Uiso 1 1 calc R U . . .
H76B H 0.851399 1.199135 0.971549 0.273 Uiso 1 1 calc R U . . .
H76C H 0.887966 1.218674 0.948578 0.273 Uiso 1 1 calc R U . . .
C77 C 0.8389(6) 1.1502(8) 0.9444(5) 0.112(8) Uani 1 1 d D . . . .
H77 H 0.833993 1.161444 0.927629 0.134 Uiso 1 1 calc R U . . .
C78 C 0.8683(7) 1.1283(7) 0.9396(5) 0.107(8) Uani 1 1 d D . . . .
H78A H 0.854855 1.105879 0.925641 0.161 Uiso 1 1 calc R U . . .
H78B H 0.869239 1.112171 0.955085 0.161 Uiso 1 1 calc R U . . .
H78C H 0.899904 1.152436 0.935117 0.161 Uiso 1 1 calc R U . . .
C79 C 0.7411(7) 1.1964(6) 0.8770(4) 0.078(6) Uani 1 1 d D . . . .
H79 H 0.751772 1.206540 0.859144 0.093 Uiso 1 1 calc R U . . .
C80 C 0.7729(6) 1.2349(6) 0.8946(3) 0.065(5) Uani 1 1 d D . . . .
H80A H 0.760871 1.224856 0.912097 0.078 Uiso 1 1 calc R U . . .
H80B H 0.769222 1.262013 0.890648 0.078 Uiso 1 1 calc R U . . .
C81 C 0.8489(10) 1.2827(10) 0.8712(5) 0.168(13) Uani 1 1 d D . . . .
H81A H 0.852657 1.263501 0.858250 0.252 Uiso 1 1 calc R U . . .
H81B H 0.879448 1.309161 0.875508 0.252 Uiso 1 1 calc R U . . .
H81C H 0.828940 1.294142 0.864445 0.252 Uiso 1 1 calc R U . . .
C82 C 0.8261(7) 1.2529(8) 0.8955(5) 0.118(9) Uani 1 1 d D . . . .
H82 H 0.831192 1.225602 0.895480 0.141 Uiso 1 1 calc R U . . .
C83 C 0.8568(9) 1.2875(8) 0.9170(5) 0.125(9) Uani 1 1 d D . . . .
H83A H 0.889164 1.295056 0.914921 0.188 Uiso 1 1 calc R U . . .
H83B H 0.845347 1.272941 0.933724 0.188 Uiso 1 1 calc R U . . .
H83C H 0.854991 1.315992 0.915918 0.188 Uiso 1 1 calc R U . . .
C84 C 0.5970(6) 1.1731(6) 0.9293(3) 0.070(5) Uani 1 1 d D . . . .
H84 H 0.570637 1.178681 0.925352 0.084 Uiso 1 1 calc R U . . .
C85 C 0.6310(7) 1.2134(7) 0.9448(4) 0.091(7) Uani 1 1 d D . . . .
H85A H 0.645219 1.242367 0.934584 0.110 Uiso 1 1 calc R U . . .
H85B H 0.656078 1.208125 0.951190 0.110 Uiso 1 1 calc R U . . .
C86 C 0.6358(7) 1.2553(6) 0.9862(4) 0.085(6) Uani 1 1 d D . . . .
H86A H 0.648038 1.241820 0.998494 0.127 Uiso 1 1 calc R U . . .
H86B H 0.618777 1.267889 0.995299 0.127 Uiso 1 1 calc R U . . .
H86C H 0.661651 1.280245 0.976722 0.127 Uiso 1 1 calc R U . . .
C87 C 0.6025(7) 1.2170(8) 0.9674(4) 0.107(8) Uani 1 1 d D . . . .
H87 H 0.590807 1.187119 0.976976 0.129 Uiso 1 1 calc R U . . .
C88 C 0.5615(9) 1.2274(11) 0.9681(6) 0.208(17) Uani 1 1 d D . . . .
H88A H 0.532975 1.200037 0.962129 0.312 Uiso 1 1 calc R U . . .
H88B H 0.568842 1.253920 0.956956 0.312 Uiso 1 1 calc R U . . .
H88C H 0.557080 1.234807 0.985554 0.312 Uiso 1 1 calc R U . . .
O1_1 O 0.3906(4) 1.0419(4) 0.5595(2) 0.071(3) Uani 1 1 d D U . . .
O2_1 O 0.2777(4) 0.9071(4) 0.5127(3) 0.080(4) Uani 1 1 d D U . . .
H2A_1 H 0.249092 0.890277 0.515364 0.120 Uiso 1 1 d R U . . .
N3_1 N 0.4045(4) 0.9723(5) 0.5483(3) 0.078(5) Uani 1 1 d D U . . .
H3_1 H 0.412909 0.997253 0.557586 0.094 Uiso 1 1 calc R U . . .
C4_1 C 0.3516(3) 1.0214(3) 0.5442(2) 0.062(4) Uani 1 1 d DG U . . .
C5_1 C 0.3255(3) 1.0441(3) 0.5401(2) 0.053(4) Uani 1 1 d DG U . . .
C6_1 C 0.2827(3) 1.0209(3) 0.5267(2) 0.066(4) Uani 1 1 d G U . . .
H6_1 H 0.265178 1.036043 0.523932 0.079 Uiso 1 1 calc R U . . .
C7_1 C 0.2660(3) 0.9752(4) 0.5173(2) 0.069(5) Uani 1 1 d DG U . . .
C8_1 C 0.2921(4) 0.9525(3) 0.5214(2) 0.084(5) Uani 1 1 d DG U . . .
C9_1 C 0.3349(3) 0.9757(3) 0.5348(2) 0.084(5) Uani 1 1 d DG U . . .
C10_1 C 0.3624(5) 0.9530(6) 0.5376(3) 0.096(6) Uani 1 1 d D U . . .
H10_1 H 0.349513 0.922143 0.531350 0.115 Uiso 1 1 calc R U . . .
C11_1 C 0.4378(4) 0.9563(5) 0.5462(3) 0.098(6) Uani 1 1 d DG U . . .
C12_1 C 0.4807(4) 0.9806(4) 0.5595(3) 0.081(5) Uani 1 1 d DG U . . .
H12_1 H 0.487834 1.007821 0.568866 0.098 Uiso 1 1 calc R U . . .
C13_1 C 0.5127(4) 0.9641(5) 0.5588(3) 0.111(7) Uani 1 1 d G U . . .
C14_1 C 0.5020(5) 0.9234(5) 0.5448(3) 0.111(7) Uani 1 1 d G U . . .
C15_1 C 0.4592(5) 0.8991(4) 0.5315(3) 0.136(8) Uani 1 1 d G U . . .
C16_1 C 0.4271(4) 0.9155(5) 0.5322(3) 0.108(7) Uani 1 1 d DG U . . .
H16_1 H 0.398462 0.899281 0.523255 0.130 Uiso 1 1 calc R U . . .
O1_2 O 0.1838(5) 0.8521(5) 0.5111(3) 0.097(4) Uani 1 1 d D U . . .
O2_2 O 0.0753(4) 0.8350(4) 0.5772(3) 0.103(5) Uani 1 1 d D U . . .
H2A_2 H 0.079847 0.850724 0.590504 0.154 Uiso 1 1 d R U . . .
N3_2 N 0.1318(6) 0.7724(4) 0.5325(4) 0.121(7) Uani 1 1 d D U . . .
H3_2 H 0.156631 0.790811 0.523487 0.145 Uiso 1 1 calc R U . . .
C4_2 C 0.1640(4) 0.8711(4) 0.5256(2) 0.082(5) Uani 1 1 d DG U . . .
C5_2 C 0.1765(3) 0.9184(3) 0.5223(2) 0.072(5) Uani 1 1 d DG U . . .
C6_2 C 0.1550(4) 0.9378(3) 0.5374(2) 0.049(3) Uani 1 1 d G U . . .
H6_2 H 0.163366 0.969464 0.535212 0.059 Uiso 1 1 calc R U . . .
C7_2 C 0.1209(4) 0.9100(4) 0.5557(2) 0.080(5) Uani 1 1 d DG U . . .
C8_2 C 0.1084(3) 0.8627(3) 0.55902(19) 0.069(4) Uani 1 1 d DG U . . .
C9_2 C 0.1299(4) 0.8433(3) 0.5440(2) 0.069(4) Uani 1 1 d DG U . . .
C10_2 C 0.1158(6) 0.7949(4) 0.5462(3) 0.093(6) Uani 1 1 d D U . . .
H10_2 H 0.092908 0.777378 0.558662 0.112 Uiso 1 1 calc R U . . .
C11_2 C 0.1165(6) 0.7236(4) 0.5295(3) 0.136(8) Uani 1 1 d DG U . . .
C12_2 C 0.1487(4) 0.7075(5) 0.5312(4) 0.175(10) Uani 1 1 d DG U . . .
H12_2 H 0.181135 0.729098 0.531674 0.210 Uiso 1 1 calc R U . . .
C13_2 C 0.1325(6) 0.6590(6) 0.5321(4) 0.163(10) Uani 1 1 d G U . . .
C14_2 C 0.0841(6) 0.6267(4) 0.5313(4) 0.144(9) Uani 1 1 d G U . . .
C15_2 C 0.0518(5) 0.6428(5) 0.5296(3) 0.139(8) Uani 1 1 d G U . . .
C16_2 C 0.0680(5) 0.6913(5) 0.5287(3) 0.138(8) Uani 1 1 d DG U . . .
H16_2 H 0.046467 0.702096 0.527580 0.165 Uiso 1 1 calc R U . . .
O1_3 O 0.2762(6) 1.0832(6) 0.6572(3) 0.123(6) Uani 1 1 d D U . . .
O2_3 O 0.3975(4) 1.0960(4) 0.6004(3) 0.088(4) Uani 1 1 d D U . . .
H2A_3 H 0.400505 1.091356 0.584979 0.133 Uiso 1 1 d R U . . .
N3_3 N 0.3532(6) 1.0832(6) 0.6746(3) 0.130(7) Uani 1 1 d D U . . .
H3_3 H 0.323918 1.074111 0.677720 0.157 Uiso 1 1 calc R U . . .
C4_3 C 0.2928(4) 1.0850(5) 0.63297(19) 0.087(5) Uani 1 1 d DG U . . .
C5_3 C 0.2651(3) 1.0828(4) 0.6118(2) 0.075(5) Uani 1 1 d DG U . . .
C6_3 C 0.2817(4) 1.0851(4) 0.5867(2) 0.076(5) Uani 1 1 d G U . . .
H6_3 H 0.263202 1.083662 0.572542 0.091 Uiso 1 1 calc R U . . .
C7_3 C 0.3261(4) 1.0896(4) 0.58265(18) 0.068(4) Uani 1 1 d DG U . . .
C8_3 C 0.3537(3) 1.0918(4) 0.6038(2) 0.090(5) Uani 1 1 d DG U . . .
C9_3 C 0.3371(4) 1.0895(5) 0.6289(2) 0.098(6) Uani 1 1 d DG U . . .
C10_3 C 0.3663(6) 1.0910(6) 0.6503(3) 0.106(7) Uani 1 1 d D U . . .
H10_3 H 0.397093 1.098188 0.646456 0.127 Uiso 1 1 calc R U . . .
C11_3 C 0.3817(6) 1.0879(6) 0.6964(3) 0.151(8) Uani 1 1 d DG U . . .
C12_3 C 0.3602(5) 1.0741(7) 0.7207(3) 0.224(13) Uani 1 1 d DG U . . .
H12_3 H 0.327392 1.059785 0.722154 0.268 Uiso 1 1 calc R U . . .
C13_3 C 0.3878(6) 1.0815(8) 0.7427(2) 0.233(14) Uani 1 1 d DG U . . .
C14_3 C 0.4368(6) 1.1029(7) 0.7406(3) 0.185(12) Uani 1 1 d DG U . . .
C15_3 C 0.4583(5) 1.1168(7) 0.7163(3) 0.199(12) Uani 1 1 d DG U . . .
C16_3 C 0.4308(7) 1.1093(7) 0.6942(2) 0.198(12) Uani 1 1 d DG U . . .
H16_3 H 0.445134 1.118573 0.678012 0.238 Uiso 1 1 calc R U . . .
O1_4 O 0.0739(5) 0.8827(5) 0.6154(3) 0.108(5) Uani 1 1 d D U . . .
O2_4 O 0.1816(5) 1.0180(5) 0.6636(3) 0.121(5) Uani 1 1 d D U . . .
H2A_4 H 0.203387 1.045090 0.660881 0.181 Uiso 1 1 d R U . . .
N3_4 N 0.0745(6) 0.8809(6) 0.6641(3) 0.136(7) Uani 1 1 d D U . . .
H3_4 H 0.066317 0.864995 0.649809 0.163 Uiso 1 1 calc R U . . .
C4_4 C 0.1014(4) 0.9300(3) 0.6170(3) 0.123(8) Uani 1 1 d DG U . . .
C5_4 C 0.1187(5) 0.9543(5) 0.5937(2) 0.104(7) Uani 1 1 d DG U . . .
C6_4 C 0.1561(4) 1.0009(4) 0.5938(2) 0.081(5) Uani 1 1 d G U . . .
H6_4 H 0.167651 1.017134 0.578228 0.097 Uiso 1 1 calc R U . . .
C7_4 C 0.1762(4) 1.0232(3) 0.6173(3) 0.077(5) Uani 1 1 d DG U . . .
C8_4 C 0.1589(4) 0.9989(4) 0.6406(2) 0.104(6) Uani 1 1 d DG U . . .
C9_4 C 0.1215(4) 0.9524(4) 0.6404(2) 0.121(7) Uani 1 1 d DG U . . .
C10_4 C 0.1090(6) 0.9250(6) 0.6636(3) 0.119(7) Uani 1 1 d D U . . .
H10_4 H 0.125767 0.938782 0.678835 0.142 Uiso 1 1 calc R U . . .
C11_4 C 0.0500(7) 0.8583(8) 0.6873(4) 0.234(14) Uani 1 1 d DG U . . .
C12_4 C 0.0113(8) 0.8124(8) 0.6870(4) 0.31(2) Uani 1 1 d DG U . . .
H12_4 H -0.000877 0.797041 0.671271 0.377 Uiso 1 1 calc R U . . .
C13_4 C -0.0093(8) 0.7896(7) 0.7103(6) 0.37(2) Uani 1 1 d G U . . .
C14_4 C 0.0089(11) 0.8126(12) 0.7338(4) 0.50(3) Uani 1 1 d G U . . .
C15_4 C 0.0476(11) 0.8584(12) 0.7341(4) 0.51(3) Uani 1 1 d G U . . .
C16_4 C 0.0681(8) 0.8813(7) 0.7109(5) 0.39(2) Uani 1 1 d DG U . . .
H16_4 H 0.094002 0.912022 0.711049 0.463 Uiso 1 1 calc R U . . .
O1_5 O 0.5487(4) 1.1463(6) 0.8787(3) 0.117(5) Uani 1 1 d D U . . .
O2_5 O 0.6791(6) 1.1568(6) 0.8326(3) 0.134(6) Uani 1 1 d D U . . .
H2A_5 H 0.703105 1.155325 0.835577 0.201 Uiso 1 1 d R U . . .
N3_5 N 0.5456(6) 1.1268(7) 0.8294(3) 0.145(7) Uani 1 1 d D U . . .
H3_5 H 0.530695 1.124076 0.843648 0.174 Uiso 1 1 calc R U . . .
C4_5 C 0.5933(3) 1.1541(4) 0.8789(2) 0.076(4) Uani 1 1 d DG U . . .
C5_5 C 0.6202(4) 1.1715(4) 0.90141(19) 0.063(4) Uani 1 1 d DG U . . .
C6_5 C 0.6680(4) 1.1846(4) 0.9012(2) 0.068(4) Uani 1 1 d G U . . .
H6_5 H 0.686019 1.196271 0.916292 0.082 Uiso 1 1 calc R U . . .
C7_5 C 0.6888(3) 1.1803(4) 0.8786(3) 0.085(5) Uani 1 1 d DG U . . .
C8_5 C 0.6618(4) 1.1629(5) 0.8560(2) 0.108(6) Uani 1 1 d DG U . . .
C9_5 C 0.6141(4) 1.1498(4) 0.85622(19) 0.102(6) Uani 1 1 d DG U . . .
C10_5 C 0.5897(6) 1.1383(7) 0.8316(3) 0.121(7) Uani 1 1 d D U . . .
H10_5 H 0.606345 1.139157 0.816685 0.145 Uiso 1 1 calc R U . . .
C11_5 C 0.5190(5) 1.1182(5) 0.8061(2) 0.117(6) Uani 1 1 d DG U . . .
C12_5 C 0.4706(5) 1.1015(5) 0.8087(2) 0.137(8) Uani 1 1 d DG U . . .
H12_5 H 0.456520 1.093851 0.825037 0.165 Uiso 1 1 calc R U . . .
C13_5 C 0.4433(4) 1.0963(5) 0.7868(3) 0.134(8) Uani 1 1 d DG U . . .
C14_5 C 0.4644(5) 1.1077(5) 0.7624(2) 0.111(6) Uani 1 1 d DG U . . .
C15_5 C 0.5127(5) 1.1244(6) 0.7598(2) 0.152(9) Uani 1 1 d DG U . . .
C16_5 C 0.5400(4) 1.1296(6) 0.7817(3) 0.157(9) Uani 1 1 d DG U . . .
H16_5 H 0.572402 1.140760 0.779979 0.188 Uiso 1 1 calc R U . . .
O1_6 O 0.7459(5) 1.1383(5) 0.8372(3) 0.100(5) Uani 1 1 d D U . . .
O2_6 O 0.7539(5) 1.0276(4) 0.8934(3) 0.109(5) Uani 1 1 d D U . . .
H2A_6 H 0.736130 1.012828 0.905504 0.164 Uiso 1 1 d R U . . .
N3_6 N 0.7609(6) 1.0726(6) 0.8205(3) 0.119(6) Uani 1 1 d D U . . .
H3_6 H 0.764365 1.100302 0.818062 0.143 Uiso 1 1 calc R U . . .
C4_6 C 0.7473(5) 1.1243(4) 0.86187(19) 0.091(6) Uani 1 1 d DG U . . .
C5_6 C 0.7457(4) 1.1499(3) 0.8831(2) 0.073(5) Uani 1 1 d DG U . . .
C6_6 C 0.7485(4) 1.1356(4) 0.9082(2) 0.071(5) Uani 1 1 d G U . . .
H6_6 H 0.747464 1.152678 0.922418 0.085 Uiso 1 1 calc R U . . .
C7_6 C 0.7530(4) 1.0956(4) 0.91203(18) 0.073(5) Uani 1 1 d DG U . . .
C8_6 C 0.7546(4) 1.0700(3) 0.8908(2) 0.067(4) Uani 1 1 d DG U . . .
C9_6 C 0.7517(4) 1.0844(4) 0.86571(19) 0.083(5) Uani 1 1 d DG U . . .
C10_6 C 0.7547(7) 1.0580(6) 0.8444(3) 0.113(7) Uani 1 1 d D U . . .
H10_6 H 0.751912 1.028691 0.847789 0.136 Uiso 1 1 calc R U . . .
C11_6 C 0.7629(6) 1.0489(6) 0.7981(3) 0.140(8) Uani 1 1 d DG U . . .
C12_6 C 0.7861(6) 1.0745(5) 0.7760(4) 0.162(10) Uani 1 1 d DG U . . .
H12_6 H 0.800182 1.107384 0.775894 0.194 Uiso 1 1 calc R U . . .
C13_6 C 0.7883(7) 1.0509(7) 0.7540(3) 0.188(11) Uani 1 1 d G U . . .
C14_6 C 0.7673(7) 1.0017(7) 0.7541(3) 0.193(12) Uani 1 1 d G U . . .
C15_6 C 0.7440(6) 0.9761(5) 0.7762(4) 0.158(9) Uani 1 1 d G U . . .
C16_6 C 0.7418(6) 0.9997(6) 0.7983(3) 0.152(9) Uani 1 1 d DG U . . .
H16_6 H 0.726268 0.982602 0.813088 0.183 Uiso 1 1 calc R U . . .
O1_7 O 0.7076(5) 0.9827(4) 0.9329(3) 0.091(4) Uani 1 1 d D U . . .
O2_7 O 0.5771(4) 0.9645(4) 0.9826(3) 0.091(4) Uani 1 1 d D U . . .
H2A_7 H 0.563523 0.979558 0.985569 0.137 Uiso 1 1 d R U . . .
N3_7 N 0.6360(5) 0.9007(4) 0.9466(3) 0.099(5) Uani 1 1 d D U . . .
H3_7 H 0.660562 0.917322 0.937079 0.118 Uiso 1 1 calc R U . . .
C4_7 C 0.6851(3) 1.0019(3) 0.94614(19) 0.065(4) Uani 1 1 d DG U . . .
C5_7 C 0.7081(3) 1.0510(3) 0.9485(2) 0.066(4) Uani 1 1 d DG U . . .
C6_7 C 0.6875(3) 1.0721(2) 0.9630(2) 0.066(4) Uani 1 1 d G U . . .
H6_7 H 0.702859 1.104950 0.964636 0.079 Uiso 1 1 calc R U . . .
C7_7 C 0.6440(4) 1.0440(3) 0.9752(2) 0.066(4) Uani 1 1 d DG U . . .
C8_7 C 0.6211(3) 0.9949(3) 0.9728(2) 0.066(4) Uani 1 1 d DG U . . .
C9_7 C 0.6416(3) 0.9738(2) 0.9583(2) 0.059(4) Uani 1 1 d DG U . . .
C10_7 C 0.6184(5) 0.9235(4) 0.9588(3) 0.063(4) Uani 1 1 d D U . . .
H10_7 H 0.590167 0.906461 0.967921 0.075 Uiso 1 1 calc R U . . .
C11_7 C 0.6186(5) 0.8511(3) 0.9477(3) 0.096(6) Uani 1 1 d DG U . . .
C12_7 C 0.6378(5) 0.8323(5) 0.9305(3) 0.125(8) Uani 1 1 d DG U . . .
H12_7 H 0.658345 0.851316 0.917401 0.150 Uiso 1 1 calc R U . . .
C13_7 C 0.6264(6) 0.7852(5) 0.9327(3) 0.154(10) Uani 1 1 d G U . . .
C14_7 C 0.5958(6) 0.7568(4) 0.9522(4) 0.122(8) Uani 1 1 d G U . . .
C15_7 C 0.5765(5) 0.7756(4) 0.9695(3) 0.093(6) Uani 1 1 d G U . . .
C16_7 C 0.5879(5) 0.8227(5) 0.9672(3) 0.096(6) Uani 1 1 d DG U . . .
H16_7 H 0.574997 0.835246 0.978725 0.115 Uiso 1 1 calc R U . . .
O1_8 O 0.5187(4) 1.0000(4) 0.9838(3) 0.080(4) Uani 1 1 d D U . . .
O2_8 O 0.4972(4) 1.0960(4) 0.9235(3) 0.093(4) Uani 1 1 d D U . . .
H2A_8 H 0.513110 1.112181 0.911212 0.139 Uiso 1 1 d R U . . .
N3_8 N 0.4397(4) 0.9718(5) 0.9585(4) 0.115(6) Uani 1 1 d D U . . .
H3_8 H 0.456354 0.962633 0.967130 0.138 Uiso 1 1 calc R U . . .
C4_8 C 0.5367(3) 1.0401(3) 0.9704(2) 0.064(4) Uani 1 1 d DG U . . .
C5_8 C 0.5847(3) 1.0732(4) 0.9728(2) 0.054(4) Uani 1 1 d DG U . . .
C6_8 C 0.6041(2) 1.1157(3) 0.9591(2) 0.078(5) Uani 1 1 d G U . . .
H6_8 H 0.636204 1.137864 0.960687 0.094 Uiso 1 1 calc R U . . .
C7_8 C 0.5754(3) 1.1251(3) 0.9430(2) 0.048(3) Uani 1 1 d DG U . . .
C8_8 C 0.5274(3) 1.0920(4) 0.9406(2) 0.080(5) Uani 1 1 d DG U . . .
C9_8 C 0.5080(3) 1.0495(3) 0.9543(2) 0.081(5) Uani 1 1 d DG U . . .
C10_8 C 0.4595(5) 1.0156(5) 0.9502(4) 0.128(8) Uani 1 1 d D U . . .
H10_8 H 0.440795 1.024951 0.941152 0.154 Uiso 1 1 calc R U . . .
C11_8 C 0.3910(4) 0.9391(5) 0.9536(3) 0.125(8) Uani 1 1 d DG U . . .
C12_8 C 0.3758(5) 0.8908(6) 0.9538(4) 0.172(10) Uani 1 1 d DG U . . .
H12_8 H 0.397633 0.880562 0.955928 0.207 Uiso 1 1 calc R U . . .
C13_8 C 0.3278(6) 0.8578(4) 0.9508(4) 0.184(11) Uani 1 1 d G U . . .
C14_8 C 0.2951(4) 0.8730(6) 0.9476(4) 0.126(8) Uani 1 1 d G U . . .
C15_8 C 0.3104(5) 0.9213(7) 0.9474(4) 0.231(13) Uani 1 1 d G U . . .
C16_8 C 0.3583(6) 0.9543(4) 0.9504(4) 0.193(11) Uani 1 1 d DG U . . .
H16_8 H 0.368483 0.986620 0.950252 0.232 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
C49 C5_4 1.387(17) . ?
C49 C7_2 1.51(2) . ?
C49 C50 1.645(17) . ?
C50 C51 1.556(17) . ?
C51 C53 1.558(18) . ?
C51 C52 1.573(17) . ?
C54 C5_3 1.45(2) . ?
C54 C7_4 1.57(2) . ?
C54 C55 1.636(19) . ?
C55 C57 1.560(18) . ?
C56 C57 1.556(19) . ?
C57 C58 1.556(19) . ?
C59 C7_3 1.493(19) . ?
C59 C5_1 1.530(18) . ?
C59 C60 1.635(17) . ?
C60 C62 1.558(16) . ?
C61 C62 1.529(17) . ?
C62 C63 1.547(19) . ?
C64 C7_1 1.451(15) . ?
C64 C5_2 1.561(14) . ?
C64 C65 1.629(16) . ?
C65 C67 1.547(16) . ?
C66 C67 1.536(16) . ?
C67 C68 1.567(16) . ?
C69 C70 1.495(17) . ?
C69 C5_8 1.525(19) . ?
C69 C7_7 1.683(18) . ?
C70 C72 1.492(16) . ?
C71 C72 1.483(17) . ?
C72 C73 1.470(17) . ?
C74 C75 1.474(17) . ?
C74 C7_6 1.513(19) . ?
C74 C5_7 1.527(18) . ?
C75 C77 1.490(17) . ?
C76 C77 1.463(19) . ?
C77 C78 1.472(17) . ?
C79 C80 1.468(17) . ?
C79 C7_5 1.51(2) . ?
C79 C5_6 1.623(19) . ?
C80 C82 1.525(17) . ?
C81 C82 1.530(18) . ?
C82 C83 1.536(17) . ?
C84 C85 1.461(18) . ?
C84 C7_8 1.527(18) . ?
C84 C5_5 1.633(19) . ?
C85 C87 1.526(17) . ?
C86 C87 1.519(17) . ?
C87 C88 1.532(18) . ?
O1_1 C4_1 1.354(11) . ?
O2_1 C8_1 1.382(10) . ?
N3_1 C10_1 1.308(11) . ?
N3_1 C11_1 1.422(8) . ?
C4_1 C5_1 1.3900 . ?
C4_1 C9_1 1.3900 . ?
C5_1 C6_1 1.3900 . ?
C6_1 C7_1 1.3900 . ?
C7_1 C8_1 1.3900 . ?
C8_1 C9_1 1.3900 . ?
C9_1 C10_1 1.423(12) . ?
C11_1 C12_1 1.3900 . ?
C11_1 C16_1 1.3900 . ?
C12_1 C13_1 1.3900 . ?
C13_1 C14_1 1.3900 . ?
C14_1 C15_1 1.3900 . ?
C14_1 C14_2 1.62(12) 3_565 ?
C15_1 C16_1 1.3900 . ?
O1_2 C4_2 1.325(12) . ?
O2_2 C8_2 1.370(11) . ?
N3_2 C10_2 1.297(11) . ?
N3_2 C11_2 1.415(8) . ?
C4_2 C5_2 1.3900 . ?
C4_2 C9_2 1.3900 . ?
C5_2 C6_2 1.3900 . ?
C6_2 C7_2 1.3900 . ?
C7_2 C8_2 1.3900 . ?
C8_2 C9_2 1.3900 . ?
C9_2 C10_2 1.406(12) . ?
C11_2 C12_2 1.3900 . ?
C11_2 C16_2 1.3900 . ?
C12_2 C13_2 1.3900 . ?
C13_2 C14_2 1.3900 . ?
C14_2 C15_2 1.3900 . ?
C15_2 C16_2 1.3900 . ?
O1_3 C4_3 1.350(13) . ?
O2_3 C8_3 1.372(10) . ?
N3_3 C10_3 1.303(12) . ?
N3_3 C11_3 1.414(8) . ?
C4_3 C5_3 1.3900 . ?
C4_3 C9_3 1.3900 . ?
C5_3 C6_3 1.3900 . ?
C6_3 C7_3 1.3900 . ?
C7_3 C8_3 1.3900 . ?
C8_3 C9_3 1.3900 . ?
C9_3 C10_3 1.436(12) . ?
C11_3 C12_3 1.3900 . ?
C11_3 C16_3 1.3900 . ?
C12_3 C13_3 1.3900 . ?
C13_3 C14_3 1.3900 . ?
C14_3 C15_3 1.3900 . ?
C14_3 C14_5 1.394(10) . ?
C15_3 C16_3 1.3900 . ?
O1_4 C4_4 1.342(13) . ?
O2_4 C8_4 1.372(12) . ?
N3_4 C10_4 1.307(12) . ?
N3_4 C11_4 1.420(9) . ?
C4_4 C5_4 1.3900 . ?
C4_4 C9_4 1.3900 . ?
C5_4 C6_4 1.3900 . ?
C6_4 C7_4 1.3900 . ?
C7_4 C8_4 1.3900 . ?
C8_4 C9_4 1.3900 . ?
C9_4 C10_4 1.420(13) . ?
C11_4 C12_4 1.3900 . ?
C11_4 C16_4 1.3900 . ?
C12_4 C13_4 1.3900 . ?
C13_4 C14_4 1.3900 . ?
C14_4 C15_4 1.3900 . ?
C14_4 C14_6 1.74(18) 2_665 ?
C15_4 C16_4 1.3900 . ?
O1_5 C4_5 1.340(12) . ?
O2_5 C8_5 1.387(12) . ?
N3_5 C10_5 1.293(11) . ?
N3_5 C11_5 1.419(8) . ?
C4_5 C5_5 1.3900 . ?
C4_5 C9_5 1.3900 . ?
C5_5 C6_5 1.3900 . ?
C6_5 C7_5 1.3900 . ?
C7_5 C8_5 1.3900 . ?
C8_5 C9_5 1.3900 . ?
C9_5 C10_5 1.441(13) . ?
C11_5 C12_5 1.3900 . ?
C11_5 C16_5 1.3900 . ?
C12_5 C13_5 1.3900 . ?
C13_5 C14_5 1.3900 . ?
C14_5 C15_5 1.3900 . ?
C15_5 C16_5 1.3900 . ?
O1_6 C4_6 1.358(13) . ?
O2_6 C8_6 1.375(11) . ?
N3_6 C10_6 1.294(11) . ?
N3_6 C11_6 1.404(8) . ?
C4_6 C5_6 1.3900 . ?
C4_6 C9_6 1.3900 . ?
C5_6 C6_6 1.3900 . ?
C6_6 C7_6 1.3900 . ?
C7_6 C8_6 1.3900 . ?
C8_6 C9_6 1.3900 . ?
C9_6 C10_6 1.424(12) . ?
C11_6 C12_6 1.3900 . ?
C11_6 C16_6 1.3900 . ?
C12_6 C13_6 1.3900 . ?
C13_6 C14_6 1.3900 . ?
C14_6 C15_6 1.3900 . ?
C15_6 C16_6 1.3900 . ?
O1_7 C4_7 1.358(12) . ?
O2_7 C8_7 1.365(11) . ?
N3_7 C10_7 1.297(11) . ?
N3_7 C11_7 1.420(8) . ?
C4_7 C5_7 1.3900 . ?
C4_7 C9_7 1.3900 . ?
C5_7 C6_7 1.3900 . ?
C6_7 C7_7 1.3900 . ?
C7_7 C8_7 1.3900 . ?
C8_7 C9_7 1.3900 . ?
C9_7 C10_7 1.420(11) . ?
C11_7 C12_7 1.3900 . ?
C11_7 C16_7 1.3900 . ?
C12_7 C13_7 1.3900 . ?
C13_7 C14_7 1.3900 . ?
C14_7 C15_7 1.3900 . ?
C14_7 C14_8 1.51(11) 3_565 ?
C15_7 C16_7 1.3900 . ?
O1_8 C4_8 1.324(11) . ?
O2_8 C8_8 1.370(10) . ?
N3_8 C10_8 1.307(11) . ?
N3_8 C11_8 1.421(8) . ?
C4_8 C5_8 1.3900 . ?
C4_8 C9_8 1.3900 . ?
C5_8 C6_8 1.3900 . ?
C6_8 C7_8 1.3900 . ?
C7_8 C8_8 1.3900 . ?
C8_8 C9_8 1.3900 . ?
C9_8 C10_8 1.418(12) . ?
C11_8 C12_8 1.3900 . ?
C11_8 C16_8 1.3900 . ?
C12_8 C13_8 1.3900 . ?
C13_8 C14_8 1.3900 . ?
C14_8 C15_8 1.3900 . ?
C15_8 C16_8 1.3900 . ?

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
C5_4 C49 C7_2 115.3(14) . . ?
C5_4 C49 C50 116.1(15) . . ?
C7_2 C49 C50 110.1(13) . . ?
C51 C50 C49 123.3(14) . . ?
C50 C51 C53 115.3(18) . . ?
C50 C51 C52 101.0(14) . . ?
C53 C51 C52 124.7(18) . . ?
C5_3 C54 C7_4 115.9(14) . . ?
C5_3 C54 C55 113.4(16) . . ?
C7_4 C54 C55 108.7(14) . . ?
C57 C55 C54 108.4(18) . . ?
C56 C57 C55 100.6(19) . . ?
C56 C57 C58 116(2) . . ?
C55 C57 C58 110(2) . . ?
C7_3 C59 C5_1 121.5(13) . . ?
C7_3 C59 C60 103.7(13) . . ?
C5_1 C59 C60 108.9(13) . . ?
C62 C60 C59 117.2(15) . . ?
C61 C62 C63 105(2) . . ?
C61 C62 C60 112.1(17) . . ?
C63 C62 C60 109.3(19) . . ?
C7_1 C64 C5_2 116.6(12) . . ?
C7_1 C64 C65 113.4(11) . . ?
C5_2 C64 C65 112.5(11) . . ?
C67 C65 C64 113.7(14) . . ?
C66 C67 C65 115.4(16) . . ?
C66 C67 C68 122.6(18) . . ?
C65 C67 C68 102.9(14) . . ?
C70 C69 C5_8 112.8(14) . . ?
C70 C69 C7_7 110.4(13) . . ?
C5_8 C69 C7_7 104.8(12) . . ?
C69 C70 C72 116.1(15) . . ?
C73 C72 C71 95.6(16) . . ?
C73 C72 C70 111.6(17) . . ?
C71 C72 C70 119.3(18) . . ?
C75 C74 C7_6 118.5(14) . . ?
C75 C74 C5_7 118.4(14) . . ?
C7_6 C74 C5_7 102.7(12) . . ?
C74 C75 C77 109.4(16) . . ?
C76 C77 C78 103.0(19) . . ?
C76 C77 C75 111(2) . . ?
C78 C77 C75 120.2(19) . . ?
C80 C79 C7_5 117.0(15) . . ?
C80 C79 C5_6 108.8(15) . . ?
C7_5 C79 C5_6 106.2(13) . . ?
C79 C80 C82 121.8(16) . . ?
C80 C82 C81 108(2) . . ?
C80 C82 C83 120.0(19) . . ?
C81 C82 C83 101(2) . . ?
C85 C84 C7_8 114.8(15) . . ?
C85 C84 C5_5 110.7(15) . . ?
C7_8 C84 C5_5 110.8(12) . . ?
C84 C85 C87 105.5(17) . . ?
C86 C87 C85 109.6(17) . . ?
C86 C87 C88 98.4(18) . . ?
C85 C87 C88 131(2) . . ?
C10_1 N3_1 C11_1 126.7(12) . . ?
O1_1 C4_1 C5_1 119.9(8) . . ?
O1_1 C4_1 C9_1 119.8(8) . . ?
C5_1 C4_1 C9_1 120.0 . . ?
C4_1 C5_1 C6_1 120.0 . . ?
C4_1 C5_1 C59 114.3(8) . . ?
C6_1 C5_1 C59 124.7(8) . . ?
C7_1 C6_1 C5_1 120.0 . . ?
C8_1 C7_1 C6_1 120.0 . . ?
C8_1 C7_1 C64 121.8(8) . . ?
C6_1 C7_1 C64 118.1(8) . . ?
O2_1 C8_1 C7_1 123.1(8) . . ?
O2_1 C8_1 C9_1 116.9(8) . . ?
C7_1 C8_1 C9_1 120.0 . . ?
C8_1 C9_1 C4_1 120.0 . . ?
C8_1 C9_1 C10_1 119.2(9) . . ?
C4_1 C9_1 C10_1 120.7(9) . . ?
N3_1 C10_1 C9_1 124.9(13) . . ?
C12_1 C11_1 C16_1 120.0 . . ?
C12_1 C11_1 N3_1 118.9(10) . . ?
C16_1 C11_1 N3_1 121.0(10) . . ?
C11_1 C12_1 C13_1 120.0 . . ?
C14_1 C13_1 C12_1 120.0 . . ?
C13_1 C14_1 C15_1 120.0 . . ?
C13_1 C14_1 C14_2 122(3) . 3_565 ?
C15_1 C14_1 C14_2 111(4) . 3_565 ?
C14_1 C15_1 C16_1 120.0 . . ?
C15_1 C16_1 C11_1 120.0 . . ?
C10_2 N3_2 C11_2 132.5(15) . . ?
O1_2 C4_2 C5_2 120.4(9) . . ?
O1_2 C4_2 C9_2 119.6(9) . . ?
C5_2 C4_2 C9_2 120.0 . . ?
C6_2 C5_2 C4_2 120.0 . . ?
C6_2 C5_2 C64 119.8(8) . . ?
C4_2 C5_2 C64 119.6(8) . . ?
C5_2 C6_2 C7_2 120.0 . . ?
C8_2 C7_2 C6_2 120.0 . . ?
C8_2 C7_2 C49 120.7(10) . . ?
C6_2 C7_2 C49 119.2(10) . . ?
O2_2 C8_2 C9_2 119.4(9) . . ?
O2_2 C8_2 C7_2 120.6(9) . . ?
C9_2 C8_2 C7_2 120.0 . . ?
C8_2 C9_2 C4_2 120.0 . . ?
C8_2 C9_2 C10_2 120.4(9) . . ?
C4_2 C9_2 C10_2 119.5(9) . . ?
N3_2 C10_2 C9_2 125.9(14) . . ?
C12_2 C11_2 C16_2 120.0 . . ?
C12_2 C11_2 N3_2 120.5(12) . . ?
C16_2 C11_2 N3_2 118.8(12) . . ?
C13_2 C12_2 C11_2 120.0 . . ?
C12_2 C13_2 C14_2 120.0 . . ?
C15_2 C14_2 C13_2 120.0 . . ?
C15_2 C14_2 C14_1 128.0(18) . 2_665 ?
C13_2 C14_2 C14_1 107(2) . 2_665 ?
C14_2 C15_2 C16_2 120.0 . . ?
C15_2 C16_2 C11_2 120.0 . . ?
C10_3 N3_3 C11_3 127.5(15) . . ?
O1_3 C4_3 C5_3 119.1(10) . . ?
O1_3 C4_3 C9_3 120.9(10) . . ?
C5_3 C4_3 C9_3 120.0 . . ?
C6_3 C5_3 C4_3 120.0 . . ?
C6_3 C5_3 C54 119.7(12) . . ?
C4_3 C5_3 C54 120.2(12) . . ?
C5_3 C6_3 C7_3 120.0 . . ?
C6_3 C7_3 C8_3 120.0 . . ?
C6_3 C7_3 C59 119.8(10) . . ?
C8_3 C7_3 C59 120.1(10) . . ?
O2_3 C8_3 C9_3 118.8(9) . . ?
O2_3 C8_3 C7_3 121.2(9) . . ?
C9_3 C8_3 C7_3 120.0 . . ?
C8_3 C9_3 C4_3 120.0 . . ?
C8_3 C9_3 C10_3 118.5(10) . . ?
C4_3 C9_3 C10_3 121.5(10) . . ?
N3_3 C10_3 C9_3 125.6(15) . . ?
C12_3 C11_3 C16_3 120.0 . . ?
C12_3 C11_3 N3_3 118.8(14) . . ?
C16_3 C11_3 N3_3 121.0(14) . . ?
C11_3 C12_3 C13_3 120.0 . . ?
C14_3 C13_3 C12_3 120.0 . . ?
C13_3 C14_3 C15_3 120.0 . . ?
C13_3 C14_3 C14_5 120.2(11) . . ?
C15_3 C14_3 C14_5 119.7(11) . . ?
C16_3 C15_3 C14_3 120.0 . . ?
C15_3 C16_3 C11_3 120.0 . . ?
C10_4 N3_4 C11_4 122.3(16) . . ?
O1_4 C4_4 C5_4 116.6(11) . . ?
O1_4 C4_4 C9_4 121.4(11) . . ?
C5_4 C4_4 C9_4 120.0 . . ?
C49 C5_4 C6_4 122.3(12) . . ?
C49 C5_4 C4_4 117.6(12) . . ?
C6_4 C5_4 C4_4 120.0 . . ?
C7_4 C6_4 C5_4 120.0 . . ?
C8_4 C7_4 C6_4 120.0 . . ?
C8_4 C7_4 C54 122.8(12) . . ?
C6_4 C7_4 C54 117.1(12) . . ?
O2_4 C8_4 C9_4 118.5(11) . . ?
O2_4 C8_4 C7_4 121.0(11) . . ?
C9_4 C8_4 C7_4 120.0 . . ?
C8_4 C9_4 C4_4 120.0 . . ?
C8_4 C9_4 C10_4 119.9(10) . . ?
C4_4 C9_4 C10_4 119.3(10) . . ?
N3_4 C10_4 C9_4 121.4(15) . . ?
C12_4 C11_4 C16_4 120.0 . . ?
C12_4 C11_4 N3_4 121.3(18) . . ?
C16_4 C11_4 N3_4 118.5(18) . . ?
C13_4 C12_4 C11_4 120.0 . . ?
C12_4 C13_4 C14_4 120.0 . . ?
C15_4 C14_4 C13_4 120.0 . . ?
C15_4 C14_4 C14_6 128(9) . 2_665 ?
C13_4 C14_4 C14_6 102(8) . 2_665 ?
C16_4 C15_4 C14_4 120.0 . . ?
C15_4 C16_4 C11_4 120.0 . . ?
C10_5 N3_5 C11_5 127.6(15) . . ?
O1_5 C4_5 C5_5 118.9(10) . . ?
O1_5 C4_5 C9_5 120.7(10) . . ?
C5_5 C4_5 C9_5 120.0 . . ?
C6_5 C5_5 C4_5 120.0 . . ?
C6_5 C5_5 C84 117.4(10) . . ?
C4_5 C5_5 C84 122.4(10) . . ?
C5_5 C6_5 C7_5 120.0 . . ?
C8_5 C7_5 C6_5 120.0 . . ?
C8_5 C7_5 C79 118.0(11) . . ?
C6_5 C7_5 C79 121.9(11) . . ?
O2_5 C8_5 C7_5 124.4(11) . . ?
O2_5 C8_5 C9_5 115.6(11) . . ?
C7_5 C8_5 C9_5 120.0 . . ?
C8_5 C9_5 C4_5 120.0 . . ?
C8_5 C9_5 C10_5 117.3(10) . . ?
C4_5 C9_5 C10_5 122.1(10) . . ?
N3_5 C10_5 C9_5 122.6(14) . . ?
C12_5 C11_5 C16_5 120.0 . . ?
C12_5 C11_5 N3_5 117.2(12) . . ?
C16_5 C11_5 N3_5 122.5(12) . . ?
C13_5 C12_5 C11_5 120.0 . . ?
C12_5 C13_5 C14_5 120.0 . . ?
C15_5 C14_5 C13_5 120.0 . . ?
C15_5 C14_5 C14_3 120.4(10) . . ?
C13_5 C14_5 C14_3 119.6(10) . . ?
C16_5 C15_5 C14_5 120.0 . . ?
C15_5 C16_5 C11_5 120.0 . . ?
C10_6 N3_6 C11_6 128.2(15) . . ?
O1_6 C4_6 C5_6 121.1(9) . . ?
O1_6 C4_6 C9_6 118.9(9) . . ?
C5_6 C4_6 C9_6 120.0 . . ?
C6_6 C5_6 C4_6 120.0 . . ?
C6_6 C5_6 C79 123.0(10) . . ?
C4_6 C5_6 C79 117.0(10) . . ?
C5_6 C6_6 C7_6 120.0 . . ?
C6_6 C7_6 C8_6 120.0 . . ?
C6_6 C7_6 C74 117.7(9) . . ?
C8_6 C7_6 C74 122.2(9) . . ?
O2_6 C8_6 C9_6 117.2(10) . . ?
O2_6 C8_6 C7_6 122.4(10) . . ?
C9_6 C8_6 C7_6 120.0 . . ?
C8_6 C9_6 C4_6 120.0 . . ?
C8_6 C9_6 C10_6 118.5(9) . . ?
C4_6 C9_6 C10_6 121.5(9) . . ?
N3_6 C10_6 C9_6 123.8(15) . . ?
C12_6 C11_6 C16_6 120.0 . . ?
C12_6 C11_6 N3_6 120.2(14) . . ?
C16_6 C11_6 N3_6 119.7(14) . . ?
C13_6 C12_6 C11_6 120.0 . . ?
C12_6 C13_6 C14_6 120.0 . . ?
C13_6 C14_6 C15_6 120.0 . . ?
C13_6 C14_6 C14_4 103(3) . 3_565 ?
C15_6 C14_6 C14_4 126(9) . 3_565 ?
C16_6 C15_6 C14_6 120.0 . . ?
C15_6 C16_6 C11_6 120.0 . . ?
C10_7 N3_7 C11_7 126.2(13) . . ?
O1_7 C4_7 C5_7 118.0(8) . . ?
O1_7 C4_7 C9_7 121.9(8) . . ?
C5_7 C4_7 C9_7 120.0 . . ?
C4_7 C5_7 C6_7 120.0 . . ?
C4_7 C5_7 C74 122.9(9) . . ?
C6_7 C5_7 C74 116.3(9) . . ?
C7_7 C6_7 C5_7 120.0 . . ?
C8_7 C7_7 C6_7 120.0 . . ?
C8_7 C7_7 C69 115.8(8) . . ?
C6_7 C7_7 C69 124.2(8) . . ?
O2_7 C8_7 C9_7 115.5(8) . . ?
O2_7 C8_7 C7_7 124.4(8) . . ?
C9_7 C8_7 C7_7 120.0 . . ?
C8_7 C9_7 C4_7 120.0 . . ?
C8_7 C9_7 C10_7 116.8(8) . . ?
C4_7 C9_7 C10_7 122.9(8) . . ?
N3_7 C10_7 C9_7 121.2(12) . . ?
C12_7 C11_7 C16_7 120.0 . . ?
C12_7 C11_7 N3_7 117.6(11) . . ?
C16_7 C11_7 N3_7 121.9(11) . . ?
C13_7 C12_7 C11_7 120.0 . . ?
C14_7 C13_7 C12_7 120.0 . . ?
C13_7 C14_7 C15_7 120.0 . . ?
C13_7 C14_7 C14_8 112(5) . 3_565 ?
C15_7 C14_7 C14_8 126(5) . 3_565 ?
C16_7 C15_7 C14_7 120.0 . . ?
C15_7 C16_7 C11_7 120.0 . . ?
C10_8 N3_8 C11_8 121.0(13) . . ?
O1_8 C4_8 C5_8 119.3(8) . . ?
O1_8 C4_8 C9_8 120.7(8) . . ?
C5_8 C4_8 C9_8 120.0 . . ?
C4_8 C5_8 C6_8 120.0 . . ?
C4_8 C5_8 C69 120.2(9) . . ?
C6_8 C5_8 C69 119.5(9) . . ?
C5_8 C6_8 C7_8 120.0 . . ?
C8_8 C7_8 C6_8 120.0 . . ?
C8_8 C7_8 C84 121.0(9) . . ?
C6_8 C7_8 C84 119.0(9) . . ?
O2_8 C8_8 C9_8 115.4(8) . . ?
O2_8 C8_8 C7_8 124.3(8) . . ?
C9_8 C8_8 C7_8 120.0 . . ?
C8_8 C9_8 C4_8 120.0 . . ?
C8_8 C9_8 C10_8 118.2(9) . . ?
C4_8 C9_8 C10_8 121.7(9) . . ?
N3_8 C10_8 C9_8 123.4(14) . . ?
C12_8 C11_8 C16_8 120.0 . . ?
C12_8 C11_8 N3_8 118.6(12) . . ?
C16_8 C11_8 N3_8 121.2(12) . . ?
C11_8 C12_8 C13_8 120.0 . . ?
C14_8 C13_8 C12_8 120.0 . . ?
C13_8 C14_8 C15_8 120.0 . . ?
C13_8 C14_8 C14_7 119.7(19) . 2_665 ?
C15_8 C14_8 C14_7 117.9(16) . 2_665 ?
C16_8 C15_8 C14_8 120.0 . . ?
C15_8 C16_8 C11_8 120.0 . . ?

_refine_diff_density_max         0.309
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.032



####################################################################### 
# 
# 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-401-Pro
_database_code_depnum_ccdc_archive 'CCDC 2113665'
loop_
_audit_author_name
_audit_author_address
'Daqiang Yuan'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-10-04 deposited with the CCDC.	2022-03-03 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            'C280 H320 N32 O40'
_chemical_formula_weight         4773.66

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           1
_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'

_cell_length_a                   28.4101(12)
_cell_length_b                   30.2731(13)
_cell_length_c                   32.7364(15)
_cell_angle_alpha                82.444(4)
_cell_angle_beta                 81.795(4)
_cell_angle_gamma                63.273(4)
_cell_volume                     24818(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(13)
_cell_measurement_reflns_used    17331
_cell_measurement_theta_min      1.9350
_cell_measurement_theta_max      75.7440

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.639
_exptl_crystal_F_000             5088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.347
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.87204
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(13)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            330746
_diffrn_reflns_av_unetI/netI     0.1208
_diffrn_reflns_av_R_equivalents  0.1554
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.075
_diffrn_reflns_theta_max         78.085
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.672
_diffrn_reflns_point_group_measured_fraction_full 0.724
_reflns_number_total             142785
_reflns_number_gt                41462
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.429
_reflns_Friedel_fraction_max     0.403
_reflns_Friedel_fraction_full    0.455

_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       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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_abs_structure_details 
;
 Flack x determined using 6632 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.53(12)
_chemical_absolute_configuration .
_refine_ls_number_reflns         142785
_refine_ls_number_parameters     4273
_refine_ls_number_restraints     15362
_refine_ls_R_factor_all          0.3500
_refine_ls_R_factor_gt           0.2292
_refine_ls_wR_factor_ref         0.5579
_refine_ls_wR_factor_gt          0.4808
_refine_ls_goodness_of_fit_ref   1.377
_refine_ls_restrained_S_all      1.327
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT026_CPOC-401-Pro        
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        29% Check
RESPONSE: The crystal has very weak diffraction, and the inclusion of 
reflections that are essentially unobserved, which resulted in low numbers 
of observed reflections.
;
_vrf_PLAT082_CPOC-401-Pro        
;
PROBLEM: High R1 Value ..................................       0.23 Report
RESPONSE: The overall quality of the data was poor due to high porous nature 
of the compound and the severe disorder in the structure that rendered the 
crystal quality low. The high R factor results from the weak diffraction, 
and the inclusion of reflections that are essentially unobserved.
;
_vrf_PLAT084_CPOC-401-Pro        
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.56 Report
RESPONSE: The overall quality of the data was poor due to high porous nature 
of the compound and the severe disorder in the structure that rendered the 
crystal quality low. The high R factor results from the weak diffraction, 
and the inclusion of reflections that are essentially unobserved.
;
_vrf_PLAT097_CPOC-401-Pro        
;
PROBLEM:  Large Reported Max.  (Positive) Residual Density       1.62 eA-3 
RESPONSE: It is mainly due to unlocated substituent group.
;
_vrf_DIFMN02_CPOC-401-Pro        
;
PROBLEM:  The minimum difference density is < -0.1*ZMAX*1.00
            _refine_diff_density_min given =     -0.875
            Test value =     -0.800 
RESPONSE: It is mainly due to unlocated substituent group.
;
_vrf_PLAT098_CPOC-401-Pro        
;
PROBLEM:  Large Reported Min.  (Negative) Residual Density      -0.88 eA-3  
RESPONSE: It is mainly due to unlocated substituent group.
;
_vrf_PLAT220_CPOC-401-Pro        
;
PROBLEM:  NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.4 Ratio   
RESPONSE: Quality of the data is not enough to get good anisotropic 
displacement parameters.
;
_vrf_PLAT241_CPOC-401-Pro        
;
PROBLEM:  High   'MainMol' Ueq as Compared to Neighbors of       C2_1 Check   
RESPONSE: Quality of the data is not enough to get good anisotropic 
displacement parameters.
;
_vrf_PLAT242_CPOC-401-Pro        
;
PROBLEM:  Low    'MainMol' Ueq as Compared to Neighbors of       N2_3 Check    
RESPONSE: Quality of the data is not enough to get good anisotropic 
displacement parameters.
;
_vrf_PLAT315_CPOC-401-Pro        
;
PROBLEM:  Singly Bonded Carbon Detected (H-atoms Missing).        C44 Check     
RESPONSE: This carbon atom belongs to an unlocated isobutyl group, 
so no hydrogen has been added.
;
_vrf_PLAT340_CPOC-401-Pro        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02047 Ang. 
RESPONSE: Extremely poor-quality crystal resulted in poor data, overall poor 
model and hence low bond precision. 
;
# end Validation Reply Form

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
C11 C 0.4554(6) 0.8181(5) 0.0922(5) 0.059(4) Uani 1 1 d D . . . .
H11 H 0.448918 0.809628 0.066385 0.071 Uiso 1 1 calc R U . . .
C12 C 0.4450(11) 0.8736(7) 0.0852(8) 0.110(8) Uani 1 1 d D . . . .
C13 C 0.3376(8) 0.8644(5) 0.2308(7) 0.080(6) Uani 1 1 d D . . . .
H13 H 0.302498 0.866528 0.240655 0.096 Uiso 1 1 calc R U . . .
C14 C 0.3287(10) 0.9200(7) 0.2275(8) 0.100(7) Uani 1 1 d D . . . .
C15 C 0.6150(6) 0.7605(5) 0.1712(4) 0.050(4) Uani 1 1 d D . . . .
H15 H 0.652543 0.739282 0.163745 0.060 Uiso 1 1 calc R U . . .
C16 C 0.6061(8) 0.8154(6) 0.1657(6) 0.076(5) Uani 1 1 d D . . . .
C17 C 0.4998(6) 0.7980(6) 0.3055(6) 0.068(5) Uani 1 1 d D . . . .
H17 H 0.506471 0.784975 0.334232 0.081 Uiso 1 1 calc R U . . .
C18 C 0.4931(8) 0.8528(6) 0.3030(6) 0.080(5) Uani 1 1 d D . . . .
C19 C 0.3837(11) 0.0916(8) 0.3238(7) 0.106(7) Uani 1 1 d D . . . .
H19 H 0.346702 0.113381 0.332299 0.127 Uiso 1 1 calc R U . . .
C20 C 0.3834(10) 0.0407(8) 0.3245(8) 0.109(8) Uani 1 1 d D . . . .
C21 C 0.4959(7) 0.0522(6) 0.1905(5) 0.063(4) Uani 1 1 d D . . . .
H21 H 0.489385 0.063511 0.161546 0.076 Uiso 1 1 calc R U . . .
C22 C 0.5008(9) -0.0016(6) 0.1952(7) 0.090(6) Uani 1 1 d D . . . .
C23 C 0.6599(10) -0.0120(10) 0.2635(8) 0.119(9) Uani 1 1 d D . . . .
H23 H 0.696993 -0.019454 0.254877 0.143 Uiso 1 1 calc R U . . .
C24 C 0.6569(8) -0.0617(7) 0.2747(9) 0.109(8) Uani 1 1 d D . . . .
C25 C 0.5495(10) 0.0310(9) 0.3939(8) 0.124(10) Uani 1 1 d D . . . .
H25 H 0.556505 0.033710 0.421658 0.149 Uiso 1 1 calc R U . . .
C26 C 0.5490(10) -0.0187(8) 0.3973(10) 0.121(9) Uani 1 1 d D . . . .
C27 C 0.0492(8) 0.5752(7) 0.3847(6) 0.074(5) Uani 1 1 d D . . . .
H27 H 0.064522 0.564871 0.411339 0.089 Uiso 1 1 calc R U . . .
C28 C -0.0093(11) 0.6111(12) 0.3991(10) 0.170(15) Uani 1 1 d D . . . .
C29 C 0.0372(8) 0.7134(7) 0.2845(6) 0.083(6) Uani 1 1 d D . . . .
H29 H 0.046169 0.740982 0.285282 0.100 Uiso 1 1 calc R U . . .
C30 C -0.0259(9) 0.7397(14) 0.2847(17) 0.21(2) Uani 1 1 d D . . . .
C31 C 0.0387(11) 0.6192(10) 0.1755(10) 0.160(14) Uani 1 1 d D . . . .
H31 H 0.047664 0.620989 0.145456 0.192 Uiso 1 1 calc R U . . .
C32 C -0.0227(8) 0.6450(10) 0.1784(9) 0.149(12) Uani 1 1 d D . . . .
C33 C 0.0461(9) 0.4805(9) 0.2751(8) 0.122(9) Uani 1 1 d D . . . .
H33 H 0.058417 0.445136 0.271773 0.146 Uiso 1 1 calc R U . . .
C34 C -0.0151(7) 0.5007(11) 0.2829(7) 0.135(11) Uani 1 1 d D . . . .
C35 C 0.9602(7) 0.1348(8) 0.2424(7) 0.090(6) Uani 1 1 d D . . . .
H35 H 0.952273 0.106749 0.252830 0.108 Uiso 1 1 calc R U . . .
C36 C 1.0238(7) 0.1154(8) 0.2363(8) 0.101(7) Uani 1 1 d D . . . .
C37 C 0.9547(6) 0.2344(6) 0.1062(6) 0.072(5) Uani 1 1 d D . . . .
H37 H 0.944377 0.232160 0.079547 0.086 Uiso 1 1 calc R U . . .
C38 C 1.0149(7) 0.2130(6) 0.0990(6) 0.074(5) Uani 1 1 d D . . . .
C39 C 0.9461(8) 0.3758(7) 0.1783(6) 0.106(8) Uani 1 1 d D . . . .
H39 H 0.936433 0.410713 0.169491 0.127 Uiso 1 1 calc R U . . .
C40 C 1.0094(6) 0.3469(7) 0.1714(6) 0.073(5) Uani 1 1 d D . . . .
C41 C 0.9511(6) 0.2795(5) 0.3124(5) 0.052(4) Uani 1 1 d D . . . .
H41 H 0.941747 0.288782 0.341092 0.062 Uiso 1 1 calc R U . . .
C42 C 1.0128(5) 0.2545(7) 0.3070(7) 0.092(6) Uani 1 1 d D . . . .
C43 C 0.8170(5) 0.5640(5) 0.8007(6) 0.061(4) Uani 1 1 d D . . . .
H43 H 0.814388 0.555029 0.830527 0.074 Uiso 1 1 calc R U . . .
C44 C 0.8562(8) 0.5886(8) 0.7914(7) 0.088(6) Uani 1 1 d D . . . .
C45 C 0.9044(11) 0.4659(8) 0.6715(8) 0.147(13) Uani 1 1 d D . . . .
H45 H 0.926496 0.430483 0.668418 0.177 Uiso 1 1 calc R U . . .
C46 C 0.9456(7) 0.4870(9) 0.6698(8) 0.124(9) Uani 1 1 d D . . . .
C47 C 0.7825(8) 0.6046(6) 0.5850(7) 0.093(7) Uani 1 1 d D . . . .
H47 H 0.772173 0.605635 0.557461 0.111 Uiso 1 1 calc R U . . .
C48 C 0.8253(7) 0.6248(7) 0.5771(8) 0.093(7) Uani 1 1 d D . . . .
C49 C 0.6969(7) 0.7016(7) 0.7043(6) 0.080(6) Uani 1 1 d D . . . .
H49 H 0.663502 0.730959 0.710081 0.096 Uiso 1 1 calc R U . . .
C50 C 0.7424(9) 0.7201(8) 0.6969(6) 0.109(8) Uani 1 1 d D . . . .
C51 C 0.9230(11) 0.0791(7) 0.7601(7) 0.139(13) Uani 1 1 d D . . . .
H51 H 0.942008 0.098711 0.762252 0.167 Uiso 1 1 calc R U . . .
C52 C 0.9676(6) 0.0235(5) 0.7606(5) 0.054(4) Uani 1 1 d D . . . .
C53 C 0.8084(9) 0.0267(8) 0.8651(9) 0.111(8) Uani 1 1 d D . . . .
H53 H 0.793856 0.035059 0.893585 0.133 Uiso 1 1 calc R U . . .
C54 C 0.8556(9) -0.0269(6) 0.8709(10) 0.143(11) Uani 1 1 d D . . . .
C55 C 0.7332(8) -0.0134(8) 0.7611(8) 0.108(8) Uani 1 1 d D . . . .
H55 H 0.699514 -0.014664 0.760184 0.130 Uiso 1 1 calc R U . . .
C56 C 0.7752(8) -0.0684(7) 0.7624(7) 0.092(6) Uani 1 1 d D . . . .
C57 C 0.8458(6) 0.0459(5) 0.6439(5) 0.062(4) Uani 1 1 d D . . . .
H57 H 0.842041 0.058694 0.614829 0.074 Uiso 1 1 calc R U . . .
C58 C 0.8924(7) -0.0099(5) 0.6453(6) 0.135(12) Uani 1 1 d D . . . .
C59 C 0.0840(10) 0.3906(9) 0.7879(9) 0.114(8) Uani 1 1 d D . . . .
H59 H 0.059209 0.425053 0.780785 0.137 Uiso 1 1 calc R U . . .
C60 C 0.0518(12) 0.3606(11) 0.7929(8) 0.126(9) Uani 1 1 d D . . . .
C61 C 0.2120(8) 0.2529(6) 0.6950(6) 0.101(8) Uani 1 1 d D . . . .
H61 H 0.225130 0.252583 0.665659 0.121 Uiso 1 1 calc R U . . .
C62 C 0.1730(10) 0.2264(8) 0.6994(11) 0.183(17) Uani 1 1 d D . . . .
C63 C 0.2945(8) 0.1533(9) 0.8223(7) 0.109(9) Uani 1 1 d D . . . .
H63 H 0.328956 0.125722 0.827529 0.131 Uiso 1 1 calc R U . . .
C64 C 0.2562(13) 0.1286(11) 0.8301(9) 0.177(15) Uani 1 1 d D . . . .
C65 C 0.1779(7) 0.2925(7) 0.9076(6) 0.076(5) Uani 1 1 d D . . . .
H65 H 0.178079 0.302436 0.934840 0.091 Uiso 1 1 calc R U . . .
C66 C 0.1351(8) 0.2721(9) 0.9130(10) 0.152(12) Uani 1 1 d D . . . .
C67 C 0.1784(10) 0.8244(8) 0.6305(9) 0.120(9) Uani 1 1 d D . . . .
H67 H 0.188396 0.819350 0.600932 0.144 Uiso 1 1 calc R U . . .
C68 C 0.1351(13) 0.8795(8) 0.6314(11) 0.158(13) Uani 1 1 d D . . . .
C69 C 0.2583(8) 0.8661(7) 0.7404(8) 0.096(7) Uani 1 1 d D . . . .
H69 H 0.290566 0.869967 0.741320 0.116 Uiso 1 1 calc R U . . .
C70 C 0.2129(7) 0.9193(6) 0.7407(7) 0.113(9) Uani 1 1 d D . . . .
C71 C 0.1488(8) 0.8136(9) 0.8438(8) 0.136(11) Uani 1 1 d D . . . .
H71 H 0.151721 0.801448 0.873037 0.163 Uiso 1 1 calc R U . . .
C72 C 0.1026(9) 0.8654(7) 0.8464(9) 0.142(11) Uani 1 1 d D . . . .
C73 C 0.0705(10) 0.7739(8) 0.7372(6) 0.104(8) Uani 1 1 d D . . . .
H73 H 0.056510 0.749808 0.736215 0.125 Uiso 1 1 calc R U . . .
C74 C 0.0199(10) 0.8245(10) 0.7335(10) 0.31(4) Uani 1 1 d D . . . .
N1_1 N 0.8277(4) 0.2211(4) 0.6078(4) 0.065(4) Uani 1 1 d D . . . .
H1_1 H 0.814383 0.203394 0.599958 0.078 Uiso 1 1 calc R U . . .
N2_1 N 0.8179(3) 0.3893(3) 0.5956(3) 0.040(3) Uani 1 1 d D . . . .
H2_1 H 0.834029 0.381964 0.617558 0.048 Uiso 1 1 calc R U . . .
N3_1 N 0.7826(5) 0.3220(7) 0.4810(4) 0.114(6) Uani 1 1 d D . . . .
C1_1 C 0.8193(2) 0.2687(3) 0.5871(3) 0.072(5) Uani 1 1 d DG . . . .
C2_1 C 0.8059(3) 0.2735(3) 0.5470(3) 0.22(2) Uani 1 1 d DG . . . .
H2A_1 H 0.803429 0.247553 0.536670 0.260 Uiso 1 1 calc R U . . .
C3_1 C 0.7963(3) 0.3172(4) 0.5223(3) 0.096(7) Uani 1 1 d DG . . . .
C4_1 C 0.8000(3) 0.3560(3) 0.5378(3) 0.117(9) Uani 1 1 d DG . . . .
H4_1 H 0.793608 0.385238 0.521284 0.141 Uiso 1 1 calc R U . . .
C5_1 C 0.8134(2) 0.3512(3) 0.5779(3) 0.066(5) Uani 1 1 d DG . . . .
C6_1 C 0.8230(2) 0.3075(3) 0.6026(3) 0.077(5) Uani 1 1 d G . . . .
H6_1 H 0.831931 0.304255 0.629434 0.092 Uiso 1 1 calc R U . . .
N1_2 N 0.1685(3) 0.4701(4) 0.6624(4) 0.058(3) Uani 1 1 d D . . . .
H1_2 H 0.144280 0.479398 0.682783 0.070 Uiso 1 1 calc R U . . .
N2_2 N 0.1650(4) 0.6343(4) 0.6385(4) 0.059(3) Uani 1 1 d D . . . .
H2_2 H 0.144377 0.642571 0.660955 0.071 Uiso 1 1 calc R U . . .
N3_2 N 0.2210(5) 0.5332(7) 0.5256(4) 0.134(8) Uani 1 1 d D . . . .
C1_2 C 0.1775(2) 0.5064(3) 0.6341(3) 0.095(7) Uani 1 1 d DG . . . .
C2_2 C 0.1955(3) 0.5009(3) 0.5924(3) 0.080(5) Uani 1 1 d DG . . . .
H2A_2 H 0.202760 0.471777 0.580893 0.095 Uiso 1 1 calc R U . . .
C3_2 C 0.2027(3) 0.5390(4) 0.5680(2) 0.067(5) Uani 1 1 d DG . . . .
C4_2 C 0.1918(3) 0.5826(3) 0.5852(3) 0.117(9) Uani 1 1 d DG . . . .
H4_2 H 0.196599 0.608047 0.568900 0.140 Uiso 1 1 calc R U . . .
C5_2 C 0.1738(3) 0.5880(3) 0.6269(3) 0.077(5) Uani 1 1 d DG . . . .
C6_2 C 0.1666(2) 0.5500(3) 0.6513(2) 0.043(3) Uani 1 1 d G . . . .
H6_2 H 0.154526 0.553617 0.679154 0.052 Uiso 1 1 calc R U . . .
N1_3 N 0.8203(4) 0.3891(4) 0.8369(3) 0.049(3) Uani 1 1 d D . . . .
H1_3 H 0.812258 0.415187 0.849451 0.059 Uiso 1 1 calc R U . . .
N2_3 N 0.8318(4) 0.2230(3) 0.8495(3) 0.048(3) Uani 1 1 d D . . . .
H2A_3 H 0.858297 0.212963 0.830999 0.058 Uiso 1 1 calc R U . . .
N3_3 N 0.7412(5) 0.3354(7) 0.9603(4) 0.173(12) Uani 1 1 d D . . . .
C1_3 C 0.8108(2) 0.3506(3) 0.8574(3) 0.060(4) Uani 1 1 d DG . . . .
C2_3 C 0.7827(3) 0.3611(3) 0.8961(3) 0.103(7) Uani 1 1 d DG . . . .
H2_3 H 0.772107 0.391959 0.905930 0.124 Uiso 1 1 calc R U . . .
C3_3 C 0.7704(4) 0.3256(4) 0.9200(3) 0.106(7) Uani 1 1 d DG . . . .
C4_3 C 0.7862(4) 0.2795(4) 0.9053(3) 0.093(7) Uani 1 1 d DG . . . .
H4_3 H 0.777940 0.255750 0.921357 0.111 Uiso 1 1 calc R U . . .
C5_3 C 0.8143(3) 0.2689(3) 0.8666(3) 0.110(9) Uani 1 1 d DG . . . .
C6_3 C 0.8266(2) 0.3045(3) 0.8427(3) 0.075(5) Uani 1 1 d G . . . .
H6_3 H 0.845407 0.297396 0.816790 0.090 Uiso 1 1 calc R U . . .
N1_4 N 0.1596(4) 0.6338(4) 0.8819(4) 0.069(4) Uani 1 1 d D . . . .
H1_4 H 0.166890 0.654792 0.891648 0.083 Uiso 1 1 calc R U . . .
N2_4 N 0.1657(4) 0.4696(4) 0.9096(4) 0.067(4) Uani 1 1 d D . . . .
H2A_4 H 0.171024 0.444683 0.927500 0.081 Uiso 1 1 calc R U . . .
N3_4 N 0.2507(6) 0.5208(6) 0.9972(4) 0.140(9) Uani 1 1 d D . . . .
C1_4 C 0.1761(3) 0.5877(3) 0.9060(2) 0.083(6) Uani 1 1 d DG . . . .
C2_4 C 0.2053(3) 0.5768(3) 0.9397(3) 0.100(7) Uani 1 1 d DG . . . .
H2_4 H 0.214772 0.600135 0.947211 0.120 Uiso 1 1 calc R U . . .
C3_4 C 0.2204(4) 0.5311(3) 0.9622(3) 0.116(10) Uani 1 1 d DG . . . .
C4_4 C 0.2062(4) 0.4962(3) 0.9510(3) 0.099(7) Uani 1 1 d DG . . . .
H4_4 H 0.216300 0.465646 0.966101 0.119 Uiso 1 1 calc R U . . .
C5_4 C 0.1770(3) 0.5072(3) 0.9173(3) 0.087(6) Uani 1 1 d DG . . . .
C6_4 C 0.1620(3) 0.5529(3) 0.8948(2) 0.052(4) Uani 1 1 d G . . . .
H6_4 H 0.142476 0.560185 0.872299 0.063 Uiso 1 1 calc R U . . .
N1_5 N 0.3843(7) 0.7370(4) 0.5991(6) 0.130(9) Uani 1 1 d D . . . .
H1_5 H 0.357776 0.734864 0.591395 0.156 Uiso 1 1 calc R U . . .
N2_5 N 0.5778(4) 0.6693(4) 0.5853(4) 0.050(3) Uani 1 1 d D . . . .
H2N_5 H 0.606359 0.649164 0.572116 0.060 Uiso 1 1 calc R U . . .
N3_5 N 0.4850(8) 0.6554(6) 0.4781(5) 0.196(15) Uani 1 1 d D . . . .
C1_5 C 0.4359(3) 0.7120(2) 0.5783(3) 0.113(9) Uani 1 1 d DG . . . .
C2_5 C 0.4370(4) 0.6961(3) 0.5401(4) 0.108(8) Uani 1 1 d DG . . . .
H2_5 H 0.405570 0.702040 0.529965 0.129 Uiso 1 1 calc R U . . .
C3_5 C 0.4851(5) 0.6713(4) 0.5171(3) 0.168(15) Uani 1 1 d DG . . . .
C4_5 C 0.5321(4) 0.6623(3) 0.5322(4) 0.126(10) Uani 1 1 d DG . . . .
H4_5 H 0.564279 0.645733 0.516816 0.151 Uiso 1 1 calc R U . . .
C5_5 C 0.5310(3) 0.6783(3) 0.5705(4) 0.103(7) Uani 1 1 d DG . . . .
C6_5 C 0.4829(4) 0.7031(3) 0.5935(3) 0.072(5) Uani 1 1 d G . . . .
H6_5 H 0.482182 0.713733 0.619066 0.087 Uiso 1 1 calc R U . . .
N1_6 N 0.4144(5) 0.1822(4) 0.6641(4) 0.066(4) Uani 1 1 d D . . . .
H1_6 H 0.386004 0.196093 0.651573 0.080 Uiso 1 1 calc R U . . .
N2_6 N 0.6064(4) 0.1116(4) 0.6511(4) 0.072(4) Uani 1 1 d D . . . .
H2A_6 H 0.604798 0.093191 0.673042 0.086 Uiso 1 1 calc R U . . .
N3_6 N 0.5075(8) 0.1993(5) 0.5307(5) 0.153(9) Uani 1 1 d D . . . .
C1_6 C 0.4635(3) 0.1731(2) 0.6386(3) 0.094(7) Uani 1 1 d DG . . . .
C2_6 C 0.4634(4) 0.1900(3) 0.5970(3) 0.098(7) Uani 1 1 d DG . . . .
H2_6 H 0.431458 0.207316 0.585180 0.117 Uiso 1 1 calc R U . . .
C3_6 C 0.5108(5) 0.1809(3) 0.5730(3) 0.120(9) Uani 1 1 d DG . . . .
C4_6 C 0.5585(4) 0.1550(3) 0.5907(3) 0.101(8) Uani 1 1 d DG . . . .
H4_6 H 0.590292 0.148885 0.574661 0.122 Uiso 1 1 calc R U . . .
C5_6 C 0.5587(3) 0.1381(3) 0.6323(3) 0.090(6) Uani 1 1 d DG . . . .
C6_6 C 0.5112(3) 0.1472(2) 0.6562(3) 0.062(4) Uani 1 1 d G . . . .
H6_6 H 0.511323 0.135865 0.684068 0.074 Uiso 1 1 calc R U . . .
N1_7 N 0.6060(4) 0.1122(4) 0.8966(4) 0.064(4) Uani 1 1 d D . . . .
H1_7 H 0.633328 0.103362 0.909843 0.077 Uiso 1 1 calc R U . . .
N2_7 N 0.4157(5) 0.1811(5) 0.9098(4) 0.091(5) Uani 1 1 d D . . . .
H2_7 H 0.417047 0.155797 0.899401 0.109 Uiso 1 1 calc R U . . .
N3_7 N 0.5052(8) 0.2291(5) 0.9991(4) 0.153(10) Uani 1 1 d D . . . .
C1_7 C 0.5579(3) 0.1431(2) 0.9159(3) 0.096(7) Uani 1 1 d DG . . . .
C2_7 C 0.5555(4) 0.1706(3) 0.9477(3) 0.137(10) Uani 1 1 d DG . . . .
H2A_7 H 0.586553 0.168180 0.956032 0.164 Uiso 1 1 calc R U . . .
C3_7 C 0.5068(5) 0.2015(3) 0.9669(3) 0.092(6) Uani 1 1 d DG . . . .
C4_7 C 0.4604(4) 0.2051(3) 0.9544(3) 0.110(8) Uani 1 1 d DG . . . .
H4_7 H 0.427757 0.225830 0.967254 0.132 Uiso 1 1 calc R U . . .
C5_7 C 0.4627(3) 0.1776(3) 0.9227(3) 0.077(6) Uani 1 1 d DG . . . .
C6_7 C 0.5115(4) 0.1466(3) 0.9034(2) 0.058(4) Uani 1 1 d G . . . .
H6_7 H 0.513018 0.128275 0.882188 0.070 Uiso 1 1 calc R U . . .
N1_8 N 0.5772(5) 0.6668(3) 0.8284(4) 0.061(4) Uani 1 1 d D . . . .
H1_8 H 0.573789 0.689512 0.808708 0.074 Uiso 1 1 calc R U . . .
N2_8 N 0.3870(6) 0.7359(4) 0.8408(5) 0.098(6) Uani 1 1 d D . . . .
H2_8 H 0.387911 0.755655 0.819615 0.117 Uiso 1 1 calc R U . . .
N3_8 N 0.4849(7) 0.6232(5) 0.9522(4) 0.130(8) Uani 1 1 d D . . . .
C1_8 C 0.5291(3) 0.6712(2) 0.8516(2) 0.063(4) Uani 1 1 d DG . . . .
C2_8 C 0.5302(3) 0.6455(2) 0.8902(2) 0.086(6) Uani 1 1 d DG . . . .
H2A_8 H 0.562406 0.625360 0.900890 0.104 Uiso 1 1 calc R U . . .
C3_8 C 0.4832(4) 0.6498(3) 0.9127(2) 0.075(5) Uani 1 1 d DG . . . .
C4_8 C 0.4351(3) 0.6798(3) 0.8967(3) 0.120(9) Uani 1 1 d DG . . . .
H4_8 H 0.403639 0.682666 0.911765 0.144 Uiso 1 1 calc R U . . .
C5_8 C 0.4340(3) 0.7055(3) 0.8581(3) 0.078(5) Uani 1 1 d DG . . . .
C6_8 C 0.4810(3) 0.7012(2) 0.8356(2) 0.080(6) Uani 1 1 d G . . . .
H6_8 H 0.480218 0.718422 0.809774 0.096 Uiso 1 1 calc R U . . .
N1_9 N 0.6790(4) 0.1095(3) 0.3895(4) 0.050(3) Uani 1 1 d D . . . .
H1_9 H 0.658378 0.102141 0.408003 0.060 Uiso 1 1 calc R U . . .
N2_9 N 0.8118(5) 0.1698(4) 0.3620(4) 0.071(4) Uani 1 1 d D . . . .
H2A_9 H 0.833117 0.145122 0.348019 0.085 Uiso 1 1 calc R U . . .
N3_9 N 0.7035(7) 0.1925(5) 0.4958(4) 0.122(7) Uani 1 1 d D . . . .
C1_9 C 0.7046(3) 0.1330(2) 0.4026(3) 0.072(5) Uani 1 1 d DG . . . .
C2_9 C 0.6912(3) 0.1504(3) 0.4418(3) 0.137(11) Uani 1 1 d DG . . . .
H2_9 H 0.664594 0.146045 0.459363 0.164 Uiso 1 1 calc R U . . .
C3_9 C 0.7176(5) 0.1744(3) 0.4549(3) 0.127(11) Uani 1 1 d DG . . . .
C4_9 C 0.7574(4) 0.1809(3) 0.4287(4) 0.089(6) Uani 1 1 d DG . . . .
H4_9 H 0.775064 0.196896 0.437408 0.107 Uiso 1 1 calc R U . . .
C5_9 C 0.7708(3) 0.1634(3) 0.3894(3) 0.077(5) Uani 1 1 d DG . . . .
C6_9 C 0.7444(3) 0.1395(3) 0.3764(3) 0.065(4) Uani 1 1 d G . . . .
H6_9 H 0.753409 0.127796 0.350139 0.077 Uiso 1 1 calc R U . . .
N1_10 N 0.3299(7) 0.7325(5) 0.1087(5) 0.120(7) Uani 1 1 d D . . . .
H1_10 H 0.361105 0.726114 0.096947 0.144 Uiso 1 1 calc R U . . .
N2_10 N 0.1862(6) 0.6783(5) 0.1329(5) 0.104(6) Uani 1 1 d D . . . .
H2A_10 H 0.170790 0.664709 0.121791 0.125 Uiso 1 1 calc R U . . .
N3_10 N 0.3242(8) 0.6254(6) 0.0164(5) 0.178(12) Uani 1 1 d D . . . .
C1_10 C 0.3019(4) 0.7072(3) 0.1003(3) 0.119(9) Uani 1 1 d DG . . . .
C2_10 C 0.3240(4) 0.6805(4) 0.0654(3) 0.178(18) Uani 1 1 d DG . . . .
H2_10 H 0.354246 0.680784 0.050486 0.214 Uiso 1 1 calc R U . . .
C3_10 C 0.3008(5) 0.6533(4) 0.0529(3) 0.153(13) Uani 1 1 d DG . . . .
C4_10 C 0.2556(5) 0.6528(4) 0.0753(4) 0.111(8) Uani 1 1 d DG . . . .
H4_10 H 0.240106 0.634568 0.066941 0.134 Uiso 1 1 calc R U . . .
C5_10 C 0.2335(4) 0.6795(4) 0.1102(3) 0.090(6) Uani 1 1 d DG . . . .
C6_10 C 0.2567(4) 0.7067(3) 0.1227(3) 0.089(6) Uani 1 1 d G . . . .
H6_10 H 0.241948 0.724599 0.145976 0.107 Uiso 1 1 calc R U . . .
N1_11 N 0.1920(5) 0.6742(4) 0.3720(4) 0.075(4) Uani 1 1 d D . . . .
H1_11 H 0.175828 0.696845 0.353378 0.090 Uiso 1 1 calc R U . . .
N2_11 N 0.3217(6) 0.7370(5) 0.3435(5) 0.090(5) Uani 1 1 d D . . . .
H2A_11 H 0.304128 0.754580 0.323140 0.108 Uiso 1 1 calc R U . . .
N3_11 N 0.3234(7) 0.6279(5) 0.4711(4) 0.139(9) Uani 1 1 d D . . . .
C1_11 C 0.2365(3) 0.6767(3) 0.3843(3) 0.085(6) Uani 1 1 d DG . . . .
C2_11 C 0.2576(4) 0.6515(3) 0.4210(3) 0.107(8) Uani 1 1 d DG . . . .
H2_11 H 0.242464 0.632845 0.437447 0.129 Uiso 1 1 calc R U . . .
C3_11 C 0.3012(4) 0.6541(4) 0.4330(3) 0.099(7) Uani 1 1 d DG . . . .
C4_11 C 0.3238(4) 0.6819(4) 0.4083(4) 0.117(9) Uani 1 1 d DG . . . .
H4_11 H 0.352967 0.683672 0.416344 0.140 Uiso 1 1 calc R U . . .
C5_11 C 0.3027(4) 0.7072(3) 0.3717(4) 0.145(12) Uani 1 1 d DG . . . .
C6_11 C 0.2591(4) 0.7045(3) 0.3597(3) 0.128(9) Uani 1 1 d G . . . .
H6_11 H 0.245003 0.721426 0.335186 0.153 Uiso 1 1 calc R U . . .
N1_12 N 0.8139(5) 0.1682(4) 0.1126(4) 0.068(4) Uani 1 1 d D . . . .
H1_12 H 0.831544 0.178576 0.093594 0.082 Uiso 1 1 calc R U . . .
N2_12 N 0.6784(5) 0.1088(3) 0.1401(4) 0.058(3) Uani 1 1 d D . . . .
H2A_12 H 0.697932 0.085320 0.156773 0.069 Uiso 1 1 calc R U . . .
N3_12 N 0.6976(6) 0.1925(5) 0.0073(4) 0.096(5) Uani 1 1 d D . . . .
C1_12 C 0.7719(3) 0.1616(2) 0.1009(3) 0.074(5) Uani 1 1 d DG . . . .
C2_12 C 0.7558(4) 0.1795(3) 0.0615(3) 0.080(5) Uani 1 1 d DG . . . .
H2_12 H 0.772737 0.195398 0.043462 0.096 Uiso 1 1 calc R U . . .
C3_12 C 0.7144(4) 0.1735(3) 0.0490(3) 0.161(13) Uani 1 1 d DG . . . .
C4_12 C 0.6891(3) 0.1497(3) 0.0759(3) 0.089(6) Uani 1 1 d DG . . . .
H4_12 H 0.661372 0.145734 0.067526 0.107 Uiso 1 1 calc R U . . .
C5_12 C 0.7052(3) 0.1318(3) 0.1153(3) 0.080(5) Uani 1 1 d DG . . . .
C6_12 C 0.7466(3) 0.1377(2) 0.1279(2) 0.054(4) Uani 1 1 d G . . . .
H6_12 H 0.757423 0.125777 0.154241 0.064 Uiso 1 1 calc R U . . .
N1_13 N 0.2083(4) 0.4039(4) 0.4068(3) 0.059(3) Uani 1 1 d D . . . .
H1_13 H 0.195468 0.432292 0.416878 0.071 Uiso 1 1 calc R U . . .
N2_13 N 0.3509(5) 0.2370(4) 0.4053(4) 0.066(4) Uani 1 1 d D . . . .
H2A_13 H 0.336965 0.232624 0.385512 0.079 Uiso 1 1 calc R U . . .
N3_13 N 0.3439(5) 0.3493(5) 0.5034(4) 0.114(7) Uani 1 1 d D . . . .
C1_13 C 0.2557(2) 0.3655(2) 0.4225(2) 0.059(4) Uani 1 1 d DG . . . .
C2_13 C 0.2759(3) 0.3760(2) 0.4543(2) 0.103(8) Uani 1 1 d DG . . . .
H2_13 H 0.258663 0.407025 0.464800 0.123 Uiso 1 1 calc R U . . .
C3_13 C 0.3217(3) 0.3400(3) 0.4704(2) 0.083(6) Uani 1 1 d DG . . . .
C4_13 C 0.3475(3) 0.2935(3) 0.4548(3) 0.101(7) Uani 1 1 d DG . . . .
H4_13 H 0.378143 0.269464 0.465564 0.122 Uiso 1 1 calc R U . . .
C5_13 C 0.3273(3) 0.2831(2) 0.4229(3) 0.141(12) Uani 1 1 d DG . . . .
C6_13 C 0.2815(3) 0.3191(3) 0.4068(2) 0.081(6) Uani 1 1 d G . . . .
H6_13 H 0.267975 0.312094 0.385515 0.098 Uiso 1 1 calc R U . . .
N1_14 N 0.6499(3) 0.6236(3) 0.3256(3) 0.041(3) Uani 1 1 d D . . . .
H1_14 H 0.624512 0.645653 0.339905 0.049 Uiso 1 1 calc R U . . .
N2_14 N 0.7948(3) 0.4558(3) 0.3311(3) 0.039(3) Uani 1 1 d D . . . .
H2A_14 H 0.811368 0.429565 0.346726 0.046 Uiso 1 1 calc R U . . .
N3_14 N 0.6843(5) 0.5219(6) 0.4570(4) 0.158(11) Uani 1 1 d D . . . .
C1_14 C 0.6811(2) 0.57737(19) 0.3481(2) 0.065(5) Uani 1 1 d DG . . . .
C2_14 C 0.6687(3) 0.5713(3) 0.3905(2) 0.067(5) Uani 1 1 d DG . . . .
H2_14 H 0.640648 0.596868 0.403991 0.080 Uiso 1 1 calc R U . . .
C3_14 C 0.6983(4) 0.5271(3) 0.4126(2) 0.081(6) Uani 1 1 d DG . . . .
C4_14 C 0.7403(3) 0.4889(2) 0.3924(3) 0.113(9) Uani 1 1 d DG . . . .
H4_14 H 0.760074 0.459278 0.407183 0.135 Uiso 1 1 calc R U . . .
C5_14 C 0.7526(2) 0.4949(2) 0.3500(3) 0.099(8) Uani 1 1 d DG . . . .
C6_14 C 0.7230(2) 0.5392(2) 0.3279(2) 0.048(3) Uani 1 1 d G . . . .
H6_14 H 0.731269 0.543233 0.299524 0.058 Uiso 1 1 calc R U . . .
N1_15 N 0.3535(4) 0.2359(4) 0.1672(4) 0.065(4) Uani 1 1 d D . . . .
H1_15 H 0.381433 0.215538 0.153599 0.078 Uiso 1 1 calc R U . . .
N2_15 N 0.2042(4) 0.4033(3) 0.1672(3) 0.046(3) Uani 1 1 d D . . . .
H2A_15 H 0.189309 0.395011 0.189577 0.056 Uiso 1 1 calc R U . . .
N3_15 N 0.3298(5) 0.3496(5) 0.0478(4) 0.095(6) Uani 1 1 d D . . . .
C1_15 C 0.3243(2) 0.2823(2) 0.1484(2) 0.091(7) Uani 1 1 d DG . . . .
C2_15 C 0.3412(2) 0.2929(3) 0.1079(2) 0.104(7) Uani 1 1 d DG . . . .
H2_15 H 0.371183 0.269166 0.094405 0.125 Uiso 1 1 calc R U . . .
C3_15 C 0.3132(3) 0.3391(3) 0.0877(2) 0.068(5) Uani 1 1 d DG . . . .
C4_15 C 0.2684(3) 0.3746(2) 0.1079(3) 0.093(7) Uani 1 1 d DG . . . .
H4_15 H 0.249624 0.405545 0.094406 0.112 Uiso 1 1 calc R U . . .
C5_15 C 0.2515(2) 0.3640(2) 0.1484(3) 0.071(5) Uani 1 1 d DG . . . .
C6_15 C 0.2795(2) 0.3178(2) 0.1686(2) 0.054(4) Uani 1 1 d G . . . .
H6_15 H 0.268217 0.310683 0.195670 0.065 Uiso 1 1 calc R U . . .
N1_16 N 0.7950(4) 0.4573(4) 0.0848(3) 0.063(4) Uani 1 1 d D . . . .
H1_16 H 0.812068 0.465960 0.099265 0.075 Uiso 1 1 calc R U . . .
N2_16 N 0.6491(4) 0.6215(3) 0.0812(4) 0.057(3) Uani 1 1 d D . . . .
H2A_16 H 0.664998 0.632638 0.094463 0.068 Uiso 1 1 calc R U . . .
N3_16 N 0.6834(5) 0.5182(6) -0.0292(4) 0.134(8) Uani 1 1 d D . . . .
C1_16 C 0.7527(2) 0.4934(2) 0.0641(3) 0.089(6) Uani 1 1 d DG . . . .
C2_16 C 0.7399(3) 0.4864(3) 0.0269(3) 0.087(6) Uani 1 1 d DG . . . .
H2_16 H 0.759855 0.456577 0.014646 0.105 Uiso 1 1 calc R U . . .
C3_16 C 0.6974(4) 0.5238(4) 0.0078(2) 0.086(6) Uani 1 1 d DG . . . .
C4_16 C 0.6676(3) 0.5684(3) 0.0261(3) 0.092(7) Uani 1 1 d DG . . . .
H4_16 H 0.639094 0.593432 0.013364 0.110 Uiso 1 1 calc R U . . .
C5_16 C 0.6804(3) 0.5754(2) 0.0634(3) 0.065(5) Uani 1 1 d DG . . . .
C6_16 C 0.7229(3) 0.5380(3) 0.0824(2) 0.065(5) Uani 1 1 d G . . . .
H6_16 H 0.731493 0.542717 0.107325 0.078 Uiso 1 1 calc R U . . .
C1_17 C 0.2942(4) 0.7732(5) 0.8350(4) 0.082(4) Uani 1 1 d D U . . .
C2_17 C 0.2451(5) 0.7751(5) 0.8502(4) 0.102(6) Uani 1 1 d D U . . .
C3_17 C 0.2000(5) 0.8083(6) 0.8306(5) 0.102(6) Uani 1 1 d D U . . .
C4_17 C 0.2055(6) 0.8372(6) 0.7953(5) 0.090(5) Uani 1 1 d D U . . .
H4_17 H 0.175798 0.858093 0.781724 0.108 Uiso 1 1 calc R U . . .
C5_17 C 0.2539(6) 0.8357(5) 0.7800(4) 0.088(5) Uani 1 1 d D U . . .
C6_17 C 0.2988(5) 0.8031(5) 0.7999(4) 0.111(6) Uani 1 1 d D U . . .
C7_17 C 0.3439(6) 0.7362(6) 0.8541(6) 0.080(5) Uani 1 1 d D U . . .
H7_17 H 0.342063 0.713842 0.875897 0.096 Uiso 1 1 calc R U . . .
O8_17 O 0.2423(6) 0.7437(5) 0.8830(4) 0.117(5) Uani 1 1 d D U . . .
H8_17 H 0.223656 0.730975 0.878494 0.140 Uiso 1 1 d R U . . .
O9_17 O 0.3459(6) 0.8005(7) 0.7839(6) 0.153(7) Uani 1 1 d D U . . .
C1_18 C 0.3240(5) 0.7912(6) 0.6458(4) 0.110(6) Uani 1 1 d D U . . .
C2_18 C 0.3175(5) 0.8148(6) 0.6816(5) 0.105(6) Uani 1 1 d D U . . .
C3_18 C 0.2656(5) 0.8441(6) 0.6986(5) 0.100(6) Uani 1 1 d D U . . .
C4_18 C 0.2233(5) 0.8452(5) 0.6815(4) 0.083(5) Uani 1 1 d D U . . .
H4_18 H 0.189410 0.862774 0.694115 0.099 Uiso 1 1 calc R U . . .
C5_18 C 0.2289(5) 0.8214(5) 0.6466(4) 0.083(5) Uani 1 1 d D U . . .
C6_18 C 0.2803(5) 0.7948(5) 0.6278(4) 0.090(5) Uani 1 1 d D U . . .
C7_18 C 0.3785(6) 0.7598(9) 0.6259(7) 0.120(8) Uani 1 1 d D U . . .
H7_18 H 0.407918 0.759110 0.635807 0.143 Uiso 1 1 calc R U . . .
O8_18 O 0.3607(5) 0.8071(8) 0.7002(6) 0.147(7) Uani 1 1 d D U . . .
H8_18 H 0.356697 0.799237 0.724907 0.176 Uiso 1 1 d R U . . .
O9_18 O 0.2892(6) 0.7733(6) 0.5920(4) 0.110(5) Uani 1 1 d D U . . .
C1_19 C 0.1612(6) 0.7103(5) 0.6446(5) 0.122(6) Uani 1 1 d D U . . .
C2_19 C 0.1800(6) 0.7445(5) 0.6274(5) 0.123(7) Uani 1 1 d D U . . .
C3_19 C 0.1609(7) 0.7903(5) 0.6447(5) 0.108(6) Uani 1 1 d D U . . .
C4_19 C 0.1262(6) 0.7988(5) 0.6802(5) 0.083(5) Uani 1 1 d D U . . .
H4_19 H 0.114113 0.828915 0.691764 0.100 Uiso 1 1 calc R U . . .
C5_19 C 0.1084(7) 0.7649(6) 0.6993(5) 0.117(7) Uani 1 1 d D U . . .
C6_19 C 0.1271(6) 0.7196(5) 0.6808(5) 0.113(6) Uani 1 1 d D U . . .
C7_19 C 0.1785(9) 0.6620(6) 0.6255(7) 0.107(7) Uani 1 1 d D U . . .
H7_19 H 0.201801 0.655709 0.601614 0.128 Uiso 1 1 calc R U . . .
O8_19 O 0.2208(6) 0.7306(6) 0.5974(5) 0.130(6) Uani 1 1 d D U . . .
H8_19 H 0.247448 0.727820 0.606513 0.156 Uiso 1 1 d R U . . .
O9_19 O 0.1093(6) 0.6863(5) 0.6969(5) 0.121(5) Uani 1 1 d D U . . .
C1_20 C 0.1290(5) 0.6982(4) 0.8308(4) 0.078(4) Uani 1 1 d D U . . .
C2_20 C 0.1439(6) 0.7303(5) 0.8466(4) 0.087(5) Uani 1 1 d D U . . .
C3_20 C 0.1324(6) 0.7775(4) 0.8266(5) 0.084(5) Uani 1 1 d D U . . .
C4_20 C 0.1072(6) 0.7909(5) 0.7909(5) 0.092(5) Uani 1 1 d D U . . .
H4_20 H 0.100449 0.821726 0.777107 0.111 Uiso 1 1 calc R U . . .
C5_20 C 0.0916(7) 0.7602(5) 0.7750(5) 0.109(6) Uani 1 1 d D U . . .
C6_20 C 0.1031(6) 0.7129(5) 0.7947(4) 0.095(5) Uani 1 1 d D U . . .
C7_20 C 0.1395(8) 0.6484(5) 0.8533(6) 0.085(5) Uani 1 1 d D U . . .
H7_20 H 0.128194 0.628478 0.842199 0.102 Uiso 1 1 calc R U . . .
O8_20 O 0.1695(6) 0.7157(6) 0.8813(5) 0.125(6) Uani 1 1 d D U . . .
O9_20 O 0.0937(6) 0.6791(5) 0.7773(5) 0.121(5) Uani 1 1 d D U . . .
H9_20 H 0.110247 0.674581 0.754276 0.145 Uiso 1 1 d R U . . .
C1_21 C 0.6371(4) 0.6749(5) 0.6226(4) 0.091(5) Uani 1 1 d D U . . .
C2_21 C 0.6411(4) 0.6943(5) 0.6577(4) 0.086(5) Uani 1 1 d D U . . .
C3_21 C 0.6916(5) 0.6835(5) 0.6687(4) 0.080(5) Uani 1 1 d D U . . .
C4_21 C 0.7356(5) 0.6559(5) 0.6433(4) 0.067(4) Uani 1 1 d D U . . .
H4_21 H 0.768707 0.650903 0.649427 0.081 Uiso 1 1 calc R U . . .
C5_21 C 0.7326(4) 0.6352(5) 0.6089(4) 0.076(4) Uani 1 1 d D U . . .
C6_21 C 0.6824(4) 0.6446(4) 0.5984(4) 0.065(4) Uani 1 1 d D U . . .
C7_21 C 0.5831(5) 0.6844(8) 0.6116(7) 0.095(6) Uani 1 1 d D U . . .
H7_21 H 0.553233 0.704133 0.628017 0.114 Uiso 1 1 calc R U . . .
O8_21 O 0.5966(4) 0.7213(5) 0.6823(4) 0.096(4) Uani 1 1 d D U . . .
H8_21 H 0.600182 0.710362 0.706553 0.115 Uiso 1 1 d R U . . .
O9_21 O 0.6777(6) 0.6253(6) 0.5652(4) 0.114(5) Uani 1 1 d D U . . .
C1_22 C 0.8154(5) 0.4676(4) 0.5973(4) 0.079(4) Uani 1 1 d D U . . .
C2_22 C 0.7913(5) 0.5182(4) 0.5847(4) 0.088(5) Uani 1 1 d D U . . .
C3_22 C 0.8078(7) 0.5500(5) 0.5993(6) 0.109(6) Uani 1 1 d D U . . .
C4_22 C 0.8469(6) 0.5304(5) 0.6261(5) 0.103(6) Uani 1 1 d D U . . .
H4_22 H 0.857642 0.551654 0.635671 0.124 Uiso 1 1 calc R U . . .
C5_22 C 0.8709(6) 0.4805(5) 0.6396(5) 0.089(5) Uani 1 1 d D U . . .
C6_22 C 0.8543(5) 0.4482(4) 0.6255(4) 0.088(5) Uani 1 1 d D U . . .
C7_22 C 0.7992(8) 0.4332(7) 0.5804(6) 0.096(6) Uani 1 1 d D U . . .
H7_22 H 0.776449 0.443999 0.559630 0.116 Uiso 1 1 calc R U . . .
O8_22 O 0.7524(6) 0.5348(6) 0.5584(5) 0.124(6) Uani 1 1 d D U . . .
H8_22 H 0.729656 0.562380 0.564297 0.149 Uiso 1 1 d R U . . .
O9_22 O 0.8712(6) 0.4008(4) 0.6417(4) 0.102(4) Uani 1 1 d D U . . .
C1_23 C 0.8459(5) 0.4307(4) 0.7779(3) 0.078(4) Uani 1 1 d D U . . .
C2_23 C 0.8277(5) 0.4743(4) 0.7979(4) 0.071(4) Uani 1 1 d D U . . .
C3_23 C 0.8358(5) 0.5149(4) 0.7773(4) 0.064(4) Uani 1 1 d D U . . .
C4_23 C 0.8603(6) 0.5098(5) 0.7372(4) 0.080(4) Uani 1 1 d D U . . .
H4_23 H 0.864914 0.536587 0.723268 0.096 Uiso 1 1 calc R U . . .
C5_23 C 0.8781(6) 0.4673(5) 0.7170(4) 0.074(4) Uani 1 1 d D U . . .
C6_23 C 0.8711(5) 0.4264(4) 0.7374(4) 0.078(4) Uani 1 1 d D U . . .
C7_23 C 0.8401(7) 0.3866(5) 0.8012(5) 0.075(5) Uani 1 1 d D U . . .
H7_23 H 0.851560 0.357432 0.788253 0.090 Uiso 1 1 calc R U . . .
O8_23 O 0.8050(5) 0.4763(4) 0.8371(3) 0.077(3) Uani 1 1 d D U . . .
O9_23 O 0.8870(6) 0.3832(4) 0.7199(4) 0.101(4) Uani 1 1 d D U . . .
H9_23 H 0.900025 0.385325 0.696128 0.121 Uiso 1 1 d R U . . .
C1_24 C 0.6679(4) 0.6358(4) 0.8051(4) 0.081(5) Uani 1 1 d D U . . .
C2_24 C 0.7183(5) 0.6004(5) 0.8145(4) 0.075(4) Uani 1 1 d D U . . .
C3_24 C 0.7624(5) 0.5996(6) 0.7891(5) 0.089(5) Uani 1 1 d D U . . .
C4_24 C 0.7552(5) 0.6331(5) 0.7547(5) 0.084(5) Uani 1 1 d D U . . .
H4_24 H 0.784841 0.632803 0.738239 0.101 Uiso 1 1 calc R U . . .
C5_24 C 0.7058(5) 0.6668(5) 0.7439(4) 0.077(4) Uani 1 1 d D U . . .
C6_24 C 0.6607(4) 0.6692(5) 0.7700(4) 0.083(5) Uani 1 1 d D U . . .
C7_24 C 0.6200(6) 0.6374(8) 0.8323(6) 0.098(6) Uani 1 1 d D U . . .
H7_24 H 0.625248 0.612797 0.853830 0.118 Uiso 1 1 calc R U . . .
O8_24 O 0.7211(5) 0.5682(5) 0.8483(4) 0.105(5) Uani 1 1 d D U . . .
H8_24 H 0.747769 0.541993 0.845023 0.127 Uiso 1 1 d R U . . .
O9_24 O 0.6124(4) 0.7046(5) 0.7620(4) 0.094(4) Uani 1 1 d D U . . .
C1_25 C 0.6689(5) 0.0646(5) 0.8459(4) 0.103(5) Uani 1 1 d D U . . .
C2_25 C 0.6757(5) 0.0377(5) 0.8121(4) 0.096(5) Uani 1 1 d D U . . .
C3_25 C 0.7275(5) 0.0075(6) 0.7963(5) 0.094(6) Uani 1 1 d D U . . .
C4_25 C 0.7697(5) 0.0068(6) 0.8135(5) 0.103(6) Uani 1 1 d D U . . .
H4_25 H 0.803727 -0.013002 0.802162 0.123 Uiso 1 1 calc R U . . .
C5_25 C 0.7645(5) 0.0334(7) 0.8462(5) 0.110(6) Uani 1 1 d D U . . .
C6_25 C 0.7121(5) 0.0631(6) 0.8630(5) 0.118(7) Uani 1 1 d D U . . .
C7_25 C 0.6138(6) 0.0966(7) 0.8640(7) 0.101(6) Uani 1 1 d D U . . .
H7_25 H 0.585261 0.104291 0.849062 0.121 Uiso 1 1 calc R U . . .
O8_25 O 0.6320(5) 0.0465(6) 0.7937(5) 0.124(6) Uani 1 1 d D U . . .
H8_25 H 0.635975 0.056084 0.769536 0.149 Uiso 1 1 d R U . . .
O9_25 O 0.7035(7) 0.0891(6) 0.8957(5) 0.136(6) Uani 1 1 d D U . . .
C1_26 C 0.8302(5) 0.1439(4) 0.8489(4) 0.077(4) Uani 1 1 d D U . . .
C2_26 C 0.8678(5) 0.1333(5) 0.8140(4) 0.092(5) Uani 1 1 d D U . . .
C3_26 C 0.8875(5) 0.0872(5) 0.7968(4) 0.072(4) Uani 1 1 d D U . . .
C4_26 C 0.8687(6) 0.0538(5) 0.8157(5) 0.105(6) Uani 1 1 d D U . . .
H4_26 H 0.881407 0.023270 0.804640 0.126 Uiso 1 1 calc R U . . .
C5_26 C 0.8321(6) 0.0633(4) 0.8499(5) 0.077(5) Uani 1 1 d D U . . .
C6_26 C 0.8110(5) 0.1099(4) 0.8664(4) 0.066(4) Uani 1 1 d D U . . .
C7_26 C 0.8059(8) 0.1957(5) 0.8628(6) 0.100(6) Uani 1 1 d D U . . .
H7_26 H 0.774410 0.207997 0.879911 0.120 Uiso 1 1 calc R U . . .
O8_26 O 0.8848(6) 0.1678(5) 0.7983(4) 0.105(4) Uani 1 1 d D U . . .
O9_26 O 0.7680(5) 0.1249(4) 0.8944(4) 0.098(4) Uani 1 1 d D U . . .
H9_26 H 0.749247 0.111819 0.891116 0.117 Uiso 1 1 d R U . . .
C1_27 C 0.8663(6) 0.1570(5) 0.6619(4) 0.105(6) Uani 1 1 d D U . . .
C2_27 C 0.8508(7) 0.1257(5) 0.6456(5) 0.109(6) Uani 1 1 d D U . . .
C3_27 C 0.8617(7) 0.0781(5) 0.6653(5) 0.104(6) Uani 1 1 d D U . . .
C4_27 C 0.8895(7) 0.0631(5) 0.6997(5) 0.098(6) Uani 1 1 d D U . . .
H4_27 H 0.898294 0.031276 0.712092 0.118 Uiso 1 1 calc R U . . .
C5_27 C 0.9048(7) 0.0937(5) 0.7164(5) 0.088(5) Uani 1 1 d D U . . .
C6_27 C 0.8919(6) 0.1419(5) 0.6981(4) 0.097(5) Uani 1 1 d D U . . .
C7_27 C 0.8565(9) 0.2061(5) 0.6388(6) 0.109(7) Uani 1 1 d D U . . .
H7_27 H 0.870833 0.225638 0.646642 0.131 Uiso 1 1 calc R U . . .
O8_27 O 0.8289(8) 0.1405(6) 0.6091(5) 0.141(6) Uani 1 1 d D U . . .
O9_27 O 0.8999(6) 0.1752(4) 0.7169(4) 0.101(4) Uani 1 1 d D U . . .
H9_27 H 0.885683 0.176793 0.740676 0.121 Uiso 1 1 d R U . . .
C1_28 C 0.6987(5) 0.0779(6) 0.6613(5) 0.114(6) Uani 1 1 d D U . . .
C2_28 C 0.6958(5) 0.0481(6) 0.6971(5) 0.106(6) Uani 1 1 d D U . . .
C3_28 C 0.7416(6) 0.0164(6) 0.7170(5) 0.099(6) Uani 1 1 d D U . . .
C4_28 C 0.7893(6) 0.0148(6) 0.6988(5) 0.107(6) Uani 1 1 d D U . . .
H4_28 H 0.820109 -0.006041 0.711250 0.128 Uiso 1 1 calc R U . . .
C5_28 C 0.7929(5) 0.0432(6) 0.6628(5) 0.098(6) Uani 1 1 d D U . . .
C6_28 C 0.7471(5) 0.0773(6) 0.6444(5) 0.108(6) Uani 1 1 d D U . . .
C7_28 C 0.6488(8) 0.1111(12) 0.6411(10) 0.194(15) Uani 1 1 d D U . . .
H7_28 H 0.651171 0.132871 0.618938 0.233 Uiso 1 1 calc R U . . .
O8_28 O 0.6476(6) 0.0503(7) 0.7115(6) 0.146(7) Uani 1 1 d D U . . .
O9_28 O 0.7479(5) 0.1121(5) 0.6139(4) 0.120(5) Uani 1 1 d D U . . .
H9_28 H 0.760224 0.128849 0.622044 0.144 Uiso 1 1 d R U . . .
C1_29 C 0.1797(5) 0.3847(4) 0.6837(4) 0.070(4) Uani 1 1 d D U . . .
C2_29 C 0.2025(5) 0.3341(4) 0.6768(4) 0.091(5) Uani 1 1 d D U . . .
C3_29 C 0.1844(6) 0.3036(4) 0.7028(5) 0.085(5) Uani 1 1 d D U . . .
C4_29 C 0.1474(6) 0.3218(5) 0.7361(5) 0.100(6) Uani 1 1 d D U . . .
H4_29 H 0.136353 0.300392 0.753137 0.120 Uiso 1 1 calc R U . . .
C5_29 C 0.1264(6) 0.3709(5) 0.7450(5) 0.099(6) Uani 1 1 d D U . . .
C6_29 C 0.1433(6) 0.4022(5) 0.7178(5) 0.118(7) Uani 1 1 d D U . . .
C7_29 C 0.2000(8) 0.4181(6) 0.6569(6) 0.100(6) Uani 1 1 d D U . . .
H7_29 H 0.230165 0.406155 0.638337 0.120 Uiso 1 1 calc R U . . .
O8_29 O 0.2439(7) 0.3176(7) 0.6469(6) 0.150(7) Uani 1 1 d D U . . .
H8_29 H 0.265304 0.294022 0.667090 0.180 Uiso 1 1 d R U . . .
O9_29 O 0.1238(6) 0.4498(5) 0.7259(5) 0.120(5) Uani 1 1 d D U . . .
C1_30 C 0.3555(4) 0.1825(5) 0.7177(4) 0.090(5) Uani 1 1 d D U . . .
C2_30 C 0.3101(5) 0.2121(5) 0.6973(4) 0.089(5) Uani 1 1 d D U . . .
C3_30 C 0.2600(4) 0.2205(5) 0.7176(4) 0.074(4) Uani 1 1 d D U . . .
C4_30 C 0.2578(5) 0.1980(5) 0.7566(4) 0.078(4) Uani 1 1 d D U . . .
H4_30 H 0.224784 0.202488 0.769624 0.094 Uiso 1 1 calc R U . . .
C5_30 C 0.3016(5) 0.1691(6) 0.7777(4) 0.100(6) Uani 1 1 d D U . . .
C6_30 C 0.3522(5) 0.1610(5) 0.7581(4) 0.097(5) Uani 1 1 d D U . . .
C7_30 C 0.4094(5) 0.1737(6) 0.6963(6) 0.078(5) Uani 1 1 d D U . . .
H7_30 H 0.438541 0.160684 0.711635 0.093 Uiso 1 1 calc R U . . .
O8_30 O 0.3150(6) 0.2291(6) 0.6575(4) 0.119(5) Uani 1 1 d D U . . .
O9_30 O 0.3967(6) 0.1326(7) 0.7763(5) 0.138(6) Uani 1 1 d D U . . .
H9_30 H 0.395328 0.143064 0.798557 0.165 Uiso 1 1 d R U . . .
C1_31 C 0.3248(5) 0.2198(5) 0.8966(5) 0.095(5) Uani 1 1 d D U . . .
C2_31 C 0.3309(5) 0.1857(6) 0.8690(5) 0.108(6) Uani 1 1 d D U . . .
C3_31 C 0.2852(6) 0.1879(6) 0.8543(6) 0.106(6) Uani 1 1 d D U . . .
C4_31 C 0.2364(5) 0.2230(5) 0.8692(5) 0.085(5) Uani 1 1 d D U . . .
H4_31 H 0.206320 0.225044 0.859291 0.102 Uiso 1 1 calc R U . . .
C5_31 C 0.2298(5) 0.2551(6) 0.8980(6) 0.125(8) Uani 1 1 d D U . . .
C6_31 C 0.2749(5) 0.2550(5) 0.9106(5) 0.086(5) Uani 1 1 d D U . . .
C7_31 C 0.3732(6) 0.2180(8) 0.9126(7) 0.096(6) Uani 1 1 d D U . . .
H7_31 H 0.370630 0.245238 0.924612 0.115 Uiso 1 1 calc R U . . .
O8_31 O 0.3805(6) 0.1514(7) 0.8574(6) 0.153(7) Uani 1 1 d D U . . .
O9_31 O 0.2721(6) 0.2885(6) 0.9355(6) 0.135(6) Uani 1 1 d D U . . .
H9_31 H 0.250277 0.315953 0.927150 0.162 Uiso 1 1 d R U . . .
C1_32 C 0.1433(6) 0.4270(5) 0.8624(5) 0.114(6) Uani 1 1 d D U . . .
C2_32 C 0.1633(6) 0.3826(5) 0.8876(5) 0.106(6) Uani 1 1 d D U . . .
C3_32 C 0.1562(7) 0.3417(5) 0.8790(5) 0.105(6) Uani 1 1 d D U . . .
C4_32 C 0.1264(6) 0.3477(5) 0.8469(5) 0.086(5) Uani 1 1 d D U . . .
H4_32 H 0.120106 0.321297 0.842030 0.103 Uiso 1 1 calc R U . . .
C5_32 C 0.1055(7) 0.3912(5) 0.8220(5) 0.106(6) Uani 1 1 d D U . . .
C6_32 C 0.1167(6) 0.4305(5) 0.8285(5) 0.109(6) Uani 1 1 d D U . . .
C7_32 C 0.1466(10) 0.4722(6) 0.8744(8) 0.115(7) Uani 1 1 d D U . . .
H7_32 H 0.135366 0.501294 0.857172 0.138 Uiso 1 1 calc R U . . .
O8_32 O 0.1864(7) 0.3798(6) 0.9215(5) 0.127(6) Uani 1 1 d D U . . .
O9_32 O 0.1025(8) 0.4719(6) 0.8020(6) 0.156(7) Uani 1 1 d D U . . .
H9_32 H 0.121208 0.464860 0.780081 0.187 Uiso 1 1 d R U . . .
C1_33 C 0.3378(5) 0.7913(6) 0.1447(4) 0.102(5) Uani 1 1 d D U . . .
C2_33 C 0.3226(5) 0.8172(5) 0.1806(4) 0.095(5) Uani 1 1 d D U . . .
C3_33 C 0.3493(6) 0.8435(6) 0.1897(4) 0.088(5) Uani 1 1 d D U . . .
C4_33 C 0.3919(6) 0.8429(6) 0.1624(5) 0.102(6) Uani 1 1 d D U . . .
H4_33 H 0.410258 0.859860 0.168046 0.122 Uiso 1 1 calc R U . . .
C5_33 C 0.4073(5) 0.8176(6) 0.1269(5) 0.090(5) Uani 1 1 d D U . . .
C6_33 C 0.3809(6) 0.7912(5) 0.1180(4) 0.096(5) Uani 1 1 d D U . . .
C7_33 C 0.3062(10) 0.7659(9) 0.1350(8) 0.135(8) Uani 1 1 d D U . . .
H7_33 H 0.272046 0.773726 0.147067 0.161 Uiso 1 1 calc R U . . .
O8_33 O 0.2812(5) 0.8160(6) 0.2065(4) 0.106(4) Uani 1 1 d D U . . .
H8_33 H 0.292408 0.799084 0.227726 0.127 Uiso 1 1 d R U . . .
O9_33 O 0.3970(7) 0.7675(5) 0.0824(4) 0.133(6) Uani 1 1 d D U . . .
C1_34 C 0.5737(5) 0.6994(4) 0.0967(4) 0.083(5) Uani 1 1 d D U . . .
C2_34 C 0.5241(5) 0.7361(4) 0.0861(4) 0.085(5) Uani 1 1 d D U . . .
C3_34 C 0.5048(5) 0.7830(4) 0.1010(5) 0.072(4) Uani 1 1 d D U . . .
C4_34 C 0.5342(5) 0.7899(4) 0.1275(5) 0.071(4) Uani 1 1 d D U . . .
H4_34 H 0.521222 0.821029 0.137429 0.085 Uiso 1 1 calc R U . . .
C5_34 C 0.5815(5) 0.7534(4) 0.1403(5) 0.080(5) Uani 1 1 d D U . . .
C6_34 C 0.6026(5) 0.7070(4) 0.1241(4) 0.080(5) Uani 1 1 d D U . . .
C7_34 C 0.5946(7) 0.6502(4) 0.0791(5) 0.076(5) Uani 1 1 d D U . . .
H7_34 H 0.573451 0.639659 0.067774 0.091 Uiso 1 1 calc R U . . .
O8_34 O 0.4942(6) 0.7241(5) 0.0651(5) 0.112(5) Uani 1 1 d D U . . .
H8_34 H 0.463070 0.738337 0.074060 0.135 Uiso 1 1 d R U . . .
O9_34 O 0.6505(6) 0.6716(6) 0.1323(5) 0.132(6) Uani 1 1 d D U . . .
C1_35 C 0.6209(5) 0.6860(4) 0.2721(3) 0.084(5) Uani 1 1 d D U . . .
C2_35 C 0.6330(5) 0.7002(4) 0.2311(4) 0.093(5) Uani 1 1 d D U . . .
C3_35 C 0.6024(5) 0.7486(4) 0.2148(4) 0.078(5) Uani 1 1 d D U . . .
C4_35 C 0.5606(5) 0.7809(4) 0.2398(4) 0.067(4) Uani 1 1 d D U . . .
H4_35 H 0.540290 0.812874 0.228715 0.080 Uiso 1 1 calc R U . . .
C5_35 C 0.5477(5) 0.7677(4) 0.2804(4) 0.070(4) Uani 1 1 d D U . . .
C6_35 C 0.5783(5) 0.7187(4) 0.2967(4) 0.096(6) Uani 1 1 d D U . . .
C7_35 C 0.6549(7) 0.6345(5) 0.2906(5) 0.072(5) Uani 1 1 d D U . . .
H7_35 H 0.680308 0.611211 0.273467 0.086 Uiso 1 1 calc R U . . .
O8_35 O 0.6736(5) 0.6657(4) 0.2081(4) 0.105(4) Uani 1 1 d D U . . .
H8_35 H 0.663670 0.665199 0.185943 0.126 Uiso 1 1 d R U . . .
O9_35 O 0.5660(4) 0.7019(4) 0.3348(4) 0.082(3) Uani 1 1 d D U . . .
C1_36 C 0.3831(5) 0.7711(5) 0.3211(4) 0.102(6) Uani 1 1 d D U . . .
C2_36 C 0.4312(5) 0.7704(4) 0.3262(4) 0.077(4) Uani 1 1 d D U . . .
C3_36 C 0.4489(5) 0.8019(5) 0.3009(4) 0.083(5) Uani 1 1 d D U . . .
C4_36 C 0.4182(5) 0.8330(5) 0.2699(4) 0.074(4) Uani 1 1 d D U . . .
H4_36 H 0.430625 0.852983 0.252275 0.089 Uiso 1 1 calc R U . . .
C5_36 C 0.3699(6) 0.8351(5) 0.2645(5) 0.089(5) Uani 1 1 d D U . . .
C6_36 C 0.3529(5) 0.8028(5) 0.2899(5) 0.104(6) Uani 1 1 d D U . . .
C7_36 C 0.3646(7) 0.7371(6) 0.3490(6) 0.084(5) Uani 1 1 d D U . . .
H7_36 H 0.384650 0.716416 0.369953 0.100 Uiso 1 1 calc R U . . .
O8_36 O 0.4624(5) 0.7345(5) 0.3533(4) 0.100(4) Uani 1 1 d D U . . .
H8_36 H 0.490079 0.716076 0.340786 0.120 Uiso 1 1 d R U . . .
O9_36 O 0.3091(5) 0.8002(6) 0.2819(5) 0.112(5) Uani 1 1 d D U . . .
C1_37 C 0.8571(4) 0.3731(3) 0.1029(4) 0.058(3) Uani 1 1 d D U . . .
C2_37 C 0.8781(5) 0.3901(4) 0.1299(4) 0.085(5) Uani 1 1 d D U . . .
C3_37 C 0.9253(5) 0.3564(4) 0.1475(4) 0.071(5) Uani 1 1 d D U . . .
C4_37 C 0.9488(5) 0.3075(4) 0.1376(4) 0.069(4) Uani 1 1 d D U . . .
H4_37 H 0.979765 0.285494 0.149311 0.083 Uiso 1 1 calc R U . . .
C5_37 C 0.9284(5) 0.2902(4) 0.1112(5) 0.081(5) Uani 1 1 d D U . . .
C6_37 C 0.8803(5) 0.3234(4) 0.0948(4) 0.069(4) Uani 1 1 d D U . . .
C7_37 C 0.8088(6) 0.4095(6) 0.0822(6) 0.089(6) Uani 1 1 d D U . . .
H7_37 H 0.789616 0.399074 0.068267 0.106 Uiso 1 1 calc R U . . .
O8_37 O 0.8556(5) 0.4393(4) 0.1359(4) 0.084(4) Uani 1 1 d D U . . .
O9_37 O 0.8560(5) 0.3069(5) 0.0724(4) 0.090(4) Uani 1 1 d D U . . .
H9_37 H 0.853504 0.282619 0.084857 0.108 Uiso 1 1 d R U . . .
C1_38 C 0.4188(4) 0.1543(4) 0.3973(4) 0.080(5) Uani 1 1 d D U . . .
C2_38 C 0.3895(5) 0.1450(5) 0.3713(5) 0.113(7) Uani 1 1 d D U . . .
C3_38 C 0.4120(6) 0.0990(5) 0.3541(6) 0.098(6) Uani 1 1 d D U . . .
C4_38 C 0.4620(6) 0.0649(5) 0.3641(5) 0.095(6) Uani 1 1 d D U . . .
H4_38 H 0.476900 0.034411 0.352585 0.115 Uiso 1 1 calc R U . . .
C5_38 C 0.4910(5) 0.0732(5) 0.3899(5) 0.088(5) Uani 1 1 d D U . . .
C6_38 C 0.4701(4) 0.1197(4) 0.4057(4) 0.069(4) Uani 1 1 d D U . . .
C7_38 C 0.3927(7) 0.2020(5) 0.4185(6) 0.089(6) Uani 1 1 d D U . . .
H7_38 H 0.406994 0.205738 0.440941 0.107 Uiso 1 1 calc R U . . .
O8_38 O 0.3425(5) 0.1813(4) 0.3606(4) 0.084(4) Uani 1 1 d D U . . .
O9_38 O 0.4976(5) 0.1348(5) 0.4267(4) 0.106(5) Uani 1 1 d D U . . .
H9_38 H 0.527145 0.127470 0.414566 0.128 Uiso 1 1 d R U . . .
C1_39 C 0.6556(5) 0.0668(6) 0.3481(4) 0.097(5) Uani 1 1 d D U . . .
C2_39 C 0.6157(5) 0.0630(5) 0.3771(4) 0.088(5) Uani 1 1 d D U . . .
C3_39 C 0.5899(6) 0.0357(6) 0.3690(4) 0.084(5) Uani 1 1 d D U . . .
C4_39 C 0.6052(5) 0.0124(4) 0.3325(4) 0.062(4) Uani 1 1 d D U . . .
H4_39 H 0.589114 -0.006915 0.327567 0.074 Uiso 1 1 calc R U . . .
C5_39 C 0.6434(6) 0.0164(6) 0.3031(4) 0.095(5) Uani 1 1 d D U . . .
C6_39 C 0.6698(6) 0.0435(6) 0.3111(4) 0.101(6) Uani 1 1 d D U . . .
C7_39 C 0.6819(7) 0.0979(7) 0.3558(6) 0.082(5) Uani 1 1 d D U . . .
H7_39 H 0.700372 0.108197 0.333963 0.098 Uiso 1 1 calc R U . . .
O8_39 O 0.6033(5) 0.0874(5) 0.4119(4) 0.099(4) Uani 1 1 d D U . . .
O9_39 O 0.7094(5) 0.0473(5) 0.2853(4) 0.092(4) Uani 1 1 d D U . . .
H9_39 H 0.702716 0.050467 0.261255 0.111 Uiso 1 1 d R U . . .
C1_40 C 0.6139(5) 0.0826(5) 0.1731(4) 0.094(5) Uani 1 1 d D U . . .
C2_40 C 0.6459(5) 0.0504(5) 0.2033(4) 0.091(5) Uani 1 1 d D U . . .
C3_40 C 0.6286(6) 0.0189(5) 0.2294(5) 0.097(6) Uani 1 1 d D U . . .
C4_40 C 0.5806(6) 0.0203(5) 0.2238(5) 0.085(5) Uani 1 1 d D U . . .
H4_40 H 0.569646 -0.001325 0.240575 0.102 Uiso 1 1 calc R U . . .
C5_40 C 0.5481(6) 0.0520(5) 0.1946(5) 0.091(5) Uani 1 1 d D U . . .
C6_40 C 0.5649(5) 0.0843(5) 0.1692(4) 0.085(5) Uani 1 1 d D U . . .
C7_40 C 0.6342(9) 0.1143(8) 0.1434(7) 0.125(9) Uani 1 1 d D U . . .
H7_40 H 0.610470 0.139586 0.126864 0.150 Uiso 1 1 calc R U . . .
O8_40 O 0.6939(5) 0.0481(6) 0.2064(5) 0.114(5) Uani 1 1 d D U . . .
O9_40 O 0.5326(6) 0.1187(4) 0.1419(4) 0.098(4) Uani 1 1 d D U . . .
H9_40 H 0.503170 0.119441 0.145880 0.118 Uiso 1 1 d R U . . .
C1_41 C 0.3723(5) 0.1707(4) 0.2219(3) 0.084(5) Uani 1 1 d D U . . .
C2_41 C 0.3590(5) 0.1568(4) 0.2626(4) 0.092(5) Uani 1 1 d D U . . .
C3_41 C 0.3894(6) 0.1082(5) 0.2792(4) 0.077(5) Uani 1 1 d D U . . .
C4_41 C 0.4332(6) 0.0774(5) 0.2555(4) 0.096(6) Uani 1 1 d D U . . .
H4_41 H 0.453945 0.045765 0.266917 0.115 Uiso 1 1 calc R U . . .
C5_41 C 0.4481(5) 0.0910(5) 0.2157(4) 0.083(5) Uani 1 1 d D U . . .
C6_41 C 0.4163(5) 0.1384(4) 0.1979(4) 0.066(4) Uani 1 1 d D U . . .
C7_41 C 0.3412(9) 0.2222(5) 0.2027(6) 0.109(8) Uani 1 1 d D U . . .
H7_41 H 0.311724 0.244360 0.218006 0.130 Uiso 1 1 calc R U . . .
O8_41 O 0.3168(5) 0.1886(5) 0.2863(4) 0.109(5) Uani 1 1 d D U . . .
H8_41 H 0.327442 0.193259 0.306620 0.130 Uiso 1 1 d R U . . .
O9_41 O 0.4261(6) 0.1491(5) 0.1566(4) 0.102(4) Uani 1 1 d D U . . .
C1_42 C 0.1358(5) 0.4429(4) 0.3629(4) 0.092(5) Uani 1 1 d D U . . .
C2_42 C 0.1133(5) 0.4872(4) 0.3827(4) 0.079(5) Uani 1 1 d D U . . .
C3_42 C 0.0688(6) 0.5287(5) 0.3680(5) 0.092(6) Uani 1 1 d D U . . .
C4_42 C 0.0489(6) 0.5237(5) 0.3339(5) 0.098(6) Uani 1 1 d D U . . .
H4_42 H 0.019115 0.550450 0.324178 0.118 Uiso 1 1 calc R U . . .
C5_42 C 0.0711(7) 0.4806(6) 0.3132(5) 0.121(8) Uani 1 1 d D U . . .
C6_42 C 0.1153(6) 0.4396(5) 0.3275(4) 0.092(5) Uani 1 1 d D U . . .
C7_42 C 0.1833(8) 0.3994(7) 0.3792(7) 0.123(8) Uani 1 1 d D U . . .
H7_42 H 0.194856 0.368611 0.369004 0.148 Uiso 1 1 calc R U . . .
O8_42 O 0.1329(7) 0.4906(6) 0.4168(5) 0.128(6) Uani 1 1 d D U . . .
O9_42 O 0.1408(6) 0.3981(5) 0.3059(5) 0.110(5) Uani 1 1 d D U . . .
H9_42 H 0.139876 0.406247 0.281053 0.131 Uiso 1 1 d R U . . .
C1_43 C 0.1332(5) 0.4837(4) 0.1774(4) 0.080(4) Uani 1 1 d D U . . .
C2_43 C 0.1131(5) 0.4662(4) 0.2142(4) 0.080(4) Uani 1 1 d D U . . .
C3_43 C 0.0664(5) 0.4987(5) 0.2365(4) 0.069(4) Uani 1 1 d D U . . .
C4_43 C 0.0411(6) 0.5472(5) 0.2208(5) 0.097(6) Uani 1 1 d D U . . .
H4_43 H 0.009141 0.568205 0.234328 0.117 Uiso 1 1 calc R U . . .
C5_43 C 0.0616(5) 0.5658(4) 0.1854(5) 0.081(5) Uani 1 1 d D U . . .
C6_43 C 0.1089(5) 0.5341(5) 0.1642(4) 0.092(5) Uani 1 1 d D U . . .
C7_43 C 0.1829(7) 0.4483(8) 0.1539(7) 0.131(9) Uani 1 1 d D U . . .
H7_43 H 0.197538 0.459540 0.130063 0.157 Uiso 1 1 calc R U . . .
O8_43 O 0.1391(6) 0.4184(5) 0.2290(5) 0.125(5) Uani 1 1 d D U . . .
O9_43 O 0.1367(6) 0.5509(5) 0.1344(4) 0.117(5) Uani 1 1 d D U . . .
H9_43 H 0.135691 0.576279 0.141567 0.140 Uiso 1 1 d R U . . .
C1_44 C 0.1225(5) 0.6853(5) 0.1842(4) 0.087(4) Uani 1 1 d D U . . .
C2_44 C 0.1041(5) 0.6569(5) 0.1667(4) 0.077(4) Uani 1 1 d D U . . .
C3_44 C 0.0636(6) 0.6461(6) 0.1887(5) 0.098(5) Uani 1 1 d D U . . .
C4_44 C 0.0419(5) 0.6662(5) 0.2259(4) 0.077(4) Uani 1 1 d D U . . .
H4_44 H 0.015607 0.658781 0.240827 0.092 Uiso 1 1 calc R U . . .
C5_44 C 0.0571(6) 0.6972(6) 0.2424(5) 0.102(6) Uani 1 1 d D U . . .
C6_44 C 0.0986(5) 0.7070(5) 0.2216(4) 0.095(5) Uani 1 1 d D U . . .
C7_44 C 0.1689(6) 0.6928(7) 0.1622(6) 0.078(5) Uani 1 1 d D U . . .
H7_44 H 0.182647 0.710141 0.174249 0.094 Uiso 1 1 calc R U . . .
O8_44 O 0.1224(5) 0.6422(5) 0.1280(4) 0.096(4) Uani 1 1 d D U . . .
O9_44 O 0.1183(6) 0.7340(5) 0.2368(5) 0.109(5) Uani 1 1 d D U . . .
H9_44 H 0.131906 0.719564 0.258115 0.131 Uiso 1 1 d R U . . .
C1_45 C 0.1241(5) 0.6473(5) 0.3700(4) 0.076(4) Uani 1 1 d D U . . .
C2_45 C 0.1060(5) 0.6123(5) 0.3869(5) 0.105(6) Uani 1 1 d D U . . .
C3_45 C 0.0619(5) 0.6133(5) 0.3713(5) 0.079(5) Uani 1 1 d D U . . .
C4_45 C 0.0385(5) 0.6483(5) 0.3393(5) 0.086(5) Uani 1 1 d D U . . .
H4_45 H 0.008893 0.649051 0.329686 0.103 Uiso 1 1 calc R U . . .
C5_45 C 0.0571(5) 0.6819(5) 0.3212(4) 0.081(5) Uani 1 1 d D U . . .
C6_45 C 0.1011(6) 0.6814(5) 0.3368(4) 0.105(6) Uani 1 1 d D U . . .
C7_45 C 0.1736(6) 0.6464(9) 0.3828(7) 0.108(7) Uani 1 1 d D U . . .
H7_45 H 0.191752 0.620464 0.401677 0.130 Uiso 1 1 calc R U . . .
O8_45 O 0.1347(6) 0.5754(6) 0.4152(4) 0.115(5) Uani 1 1 d D U . . .
H8_45 H 0.145975 0.548427 0.405585 0.138 Uiso 1 1 d R U . . .
O9_45 O 0.1238(7) 0.7110(6) 0.3195(5) 0.129(5) Uani 1 1 d D U . . .
C1_46 C 0.8587(5) 0.4111(4) 0.2774(3) 0.072(4) Uani 1 1 d D U . . .
C2_46 C 0.8800(5) 0.4149(4) 0.2367(3) 0.062(4) Uani 1 1 d D U . . .
C3_46 C 0.9256(5) 0.3741(4) 0.2216(4) 0.076(5) Uani 1 1 d D U . . .
C4_46 C 0.9468(5) 0.3308(5) 0.2470(4) 0.087(5) Uani 1 1 d D U . . .
H4_46 H 0.976551 0.303824 0.236608 0.104 Uiso 1 1 calc R U . . .
C5_46 C 0.9256(5) 0.3261(4) 0.2871(4) 0.063(4) Uani 1 1 d D U . . .
C6_46 C 0.8808(5) 0.3675(4) 0.3026(4) 0.085(5) Uani 1 1 d D U . . .
C7_46 C 0.8104(5) 0.4553(5) 0.2948(5) 0.066(4) Uani 1 1 d D U . . .
H7_46 H 0.792457 0.482582 0.276939 0.080 Uiso 1 1 calc R U . . .
O8_46 O 0.8578(4) 0.4584(3) 0.2132(3) 0.067(3) Uani 1 1 d D U . . .
H8_46 H 0.864705 0.453093 0.188662 0.081 Uiso 1 1 d R U . . .
O9_46 O 0.8614(4) 0.3654(4) 0.3425(3) 0.079(3) Uani 1 1 d D U . . .
C1_47 C 0.8682(5) 0.2068(4) 0.3306(4) 0.072(4) Uani 1 1 d D U . . .
C2_47 C 0.8942(5) 0.1725(5) 0.3006(4) 0.087(5) Uani 1 1 d D U . . .
C3_47 C 0.9384(5) 0.1734(5) 0.2755(4) 0.068(4) Uani 1 1 d D U . . .
C4_47 C 0.9564(4) 0.2073(4) 0.2809(4) 0.068(4) Uani 1 1 d D U . . .
H4_47 H 0.986018 0.207297 0.264693 0.082 Uiso 1 1 calc R U . . .
C5_47 C 0.9306(5) 0.2415(5) 0.3104(5) 0.084(5) Uani 1 1 d D U . . .
C6_47 C 0.8860(5) 0.2420(4) 0.3348(4) 0.079(4) Uani 1 1 d D U . . .
C7_47 C 0.8196(6) 0.2075(8) 0.3564(5) 0.085(5) Uani 1 1 d D U . . .
H7_47 H 0.795203 0.236414 0.368334 0.102 Uiso 1 1 calc R U . . .
O8_47 O 0.8760(5) 0.1391(5) 0.2969(5) 0.101(4) Uani 1 1 d D U . . .
O9_47 O 0.8565(5) 0.2779(5) 0.3612(4) 0.101(4) Uani 1 1 d D U . . .
H9_47 H 0.861189 0.302666 0.353878 0.121 Uiso 1 1 d R U . . .
C1_48 C 0.8722(5) 0.1688(4) 0.1548(3) 0.071(4) Uani 1 1 d D U . . .
C2_48 C 0.8913(5) 0.1969(5) 0.1266(4) 0.082(4) Uani 1 1 d D U . . .
C3_48 C 0.9333(6) 0.2057(6) 0.1352(4) 0.088(5) Uani 1 1 d D U . . .
C4_48 C 0.9557(5) 0.1844(6) 0.1724(4) 0.088(5) Uani 1 1 d D U . . .
H4_48 H 0.983347 0.190095 0.178572 0.106 Uiso 1 1 calc R U . . .
C5_48 C 0.9384(6) 0.1553(6) 0.2004(4) 0.084(5) Uani 1 1 d D U . . .
C6_48 C 0.8952(5) 0.1481(5) 0.1922(4) 0.081(4) Uani 1 1 d D U . . .
C7_48 C 0.8263(5) 0.1607(6) 0.1456(6) 0.071(4) Uani 1 1 d D U . . .
H7_48 H 0.807885 0.149535 0.166892 0.085 Uiso 1 1 calc R U . . .
O8_48 O 0.8702(6) 0.2146(5) 0.0900(4) 0.102(4) Uani 1 1 d D U . . .
O9_48 O 0.8751(5) 0.1229(5) 0.2200(4) 0.100(4) Uani 1 1 d D U . . .
H9_48 H 0.857690 0.139999 0.239111 0.120 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
C11 C3_34 1.369(18) . ?
C11 C12 1.559(18) . ?
C11 C5_33 1.65(2) . ?
C13 C5_36 1.46(2) . ?
C13 C3_33 1.49(2) . ?
C13 C14 1.577(18) . ?
C15 C3_35 1.459(18) . ?
C15 C16 1.554(17) . ?
C15 C5_34 1.577(18) . ?
C17 C3_36 1.43(2) . ?
C17 C5_35 1.46(2) . ?
C17 C18 1.573(18) . ?
C19 C3_38 1.46(3) . ?
C19 C3_41 1.49(3) . ?
C19 C20 1.54(2) . ?
C21 C5_40 1.51(2) . ?
C21 C5_41 1.55(2) . ?
C21 C22 1.560(18) . ?
C23 C3_40 1.47(3) . ?
C23 C24 1.54(2) . ?
C23 C5_39 1.55(3) . ?
C25 C3_39 1.36(3) . ?
C25 C26 1.50(2) . ?
C25 C5_38 1.59(3) . ?
C27 C3_45 1.36(2) . ?
C27 C3_42 1.42(2) . ?
C27 C28 1.57(2) . ?
C29 C5_45 1.44(2) . ?
C29 C5_44 1.47(2) . ?
C29 C30 1.60(2) . ?
C31 C3_44 1.43(3) . ?
C31 C5_43 1.45(3) . ?
C31 C32 1.55(2) . ?
C33 C3_43 1.46(3) . ?
C33 C5_42 1.52(3) . ?
C33 C34 1.55(2) . ?
C35 C5_48 1.53(2) . ?
C35 C3_47 1.55(2) . ?
C35 C36 1.619(19) . ?
C37 C3_48 1.46(2) . ?
C37 C38 1.526(18) . ?
C37 C5_37 1.529(19) . ?
C39 C3_46 1.45(2) . ?
C39 C3_37 1.53(2) . ?
C39 C40 1.606(19) . ?
C41 C5_46 1.465(17) . ?
C41 C5_47 1.519(18) . ?
C41 C42 1.557(17) . ?
C43 C3_24 1.506(18) . ?
C43 C44 1.574(18) . ?
C43 C3_23 1.597(19) . ?
C45 C5_22 1.407(18) . ?
C45 C46 1.56(2) . ?
C45 C5_23 1.57(3) . ?
C47 C5_21 1.47(2) . ?
C47 C3_22 1.51(2) . ?
C47 C48 1.57(2) . ?
C49 C3_21 1.40(2) . ?
C49 C5_24 1.53(2) . ?
C49 C50 1.603(18) . ?
C51 C3_26 1.43(3) . ?
C51 C5_27 1.53(3) . ?
C51 C52 1.59(2) . ?
C53 C5_25 1.39(3) . ?
C53 C5_26 1.54(3) . ?
C53 C54 1.582(19) . ?
C55 C3_25 1.34(3) . ?
C55 C56 1.55(2) . ?
C55 C3_28 1.64(3) . ?
C57 C3_27 1.52(2) . ?
C57 C5_28 1.57(2) . ?
C57 C58 1.611(16) . ?
C59 C5_32 1.35(3) . ?
C59 C60 1.53(2) . ?
C59 C5_29 1.70(3) . ?
C61 C3_29 1.41(2) . ?
C61 C3_30 1.50(2) . ?
C61 C62 1.62(2) . ?
C63 C5_30 1.49(2) . ?
C63 C3_31 1.49(3) . ?
C63 C64 1.55(2) . ?
C65 C5_31 1.42(2) . ?
C65 C3_32 1.56(2) . ?
C65 C66 1.576(19) . ?
C67 C3_19 1.34(3) . ?
C67 C5_18 1.56(3) . ?
C67 C68 1.57(2) . ?
C69 C5_17 1.51(3) . ?
C69 C70 1.547(18) . ?
C69 C3_18 1.55(3) . ?
C71 C3_17 1.397(19) . ?
C71 C72 1.531(19) . ?
C71 C3_20 1.56(3) . ?
C73 C5_20 1.383(17) . ?
C73 C5_19 1.49(2) . ?
C73 C74 1.57(2) . ?
N1_1 C7_27 1.30(2) . ?
N1_1 C1_1 1.439(13) . ?
N2_1 C7_22 1.25(2) . ?
N2_1 C5_1 1.419(12) . ?
N3_1 C3_1 1.433(12) . ?
C1_1 C2_1 1.3900 . ?
C1_1 C6_1 1.3900 . ?
C2_1 C3_1 1.3900 . ?
C3_1 C4_1 1.3900 . ?
C4_1 C5_1 1.3900 . ?
C5_1 C6_1 1.3900 . ?
N1_2 C1_2 1.432(13) . ?
N1_2 C7_29 1.44(2) . ?
N2_2 C7_19 1.09(2) . ?
N2_2 C5_2 1.403(13) . ?
N3_2 C3_2 1.415(13) . ?
C1_2 C2_2 1.3900 . ?
C1_2 C6_2 1.3900 . ?
C2_2 C3_2 1.3900 . ?
C3_2 C4_2 1.3900 . ?
C4_2 C5_2 1.3900 . ?
C5_2 C6_2 1.3900 . ?
N1_3 C7_23 1.217(18) . ?
N1_3 C1_3 1.384(12) . ?
N2_3 C7_26 1.33(2) . ?
N2_3 C5_3 1.415(12) . ?
N3_3 C3_3 1.444(13) . ?
C1_3 C2_3 1.3900 . ?
C1_3 C6_3 1.3900 . ?
C2_3 C3_3 1.3900 . ?
C3_3 C4_3 1.3900 . ?
C4_3 C5_3 1.3900 . ?
C5_3 C6_3 1.3900 . ?
N1_4 C7_20 1.101(18) . ?
N1_4 C1_4 1.421(13) . ?
N2_4 C7_32 1.32(2) . ?
N2_4 C5_4 1.374(13) . ?
N3_4 C3_4 1.448(12) . ?
C1_4 C2_4 1.3900 . ?
C1_4 C6_4 1.3900 . ?
C2_4 C3_4 1.3900 . ?
C3_4 C4_4 1.3900 . ?
C4_4 C5_4 1.3900 . ?
C5_4 C6_4 1.3900 . ?
N1_5 C7_18 1.13(2) . ?
N1_5 C1_5 1.428(16) . ?
N2_5 C7_21 1.083(19) . ?
N2_5 C5_5 1.381(13) . ?
N3_5 C3_5 1.423(13) . ?
C1_5 C2_5 1.3900 . ?
C1_5 C6_5 1.3900 . ?
C2_5 C3_5 1.3900 . ?
C3_5 C4_5 1.3900 . ?
C4_5 C5_5 1.3900 . ?
C5_5 C6_5 1.3900 . ?
N1_6 C7_30 1.056(18) . ?
N1_6 C1_6 1.451(13) . ?
N2_6 C7_28 1.19(3) . ?
N2_6 C5_6 1.411(13) . ?
N3_6 C3_6 1.423(13) . ?
C1_6 C2_6 1.3900 . ?
C1_6 C6_6 1.3900 . ?
C2_6 C3_6 1.3900 . ?
C3_6 C4_6 1.3900 . ?
C4_6 C5_6 1.3900 . ?
C5_6 C6_6 1.3900 . ?
N1_7 C7_25 1.17(2) . ?
N1_7 C1_7 1.381(12) . ?
N2_7 C7_31 1.22(2) . ?
N2_7 C5_7 1.413(15) . ?
N3_7 C3_7 1.413(13) . ?
C1_7 C2_7 1.3900 . ?
C1_7 C6_7 1.3900 . ?
C2_7 C3_7 1.3900 . ?
C3_7 C4_7 1.3900 . ?
C4_7 C5_7 1.3900 . ?
C5_7 C6_7 1.3900 . ?
N1_8 C7_24 1.15(2) . ?
N1_8 C1_8 1.424(13) . ?
N2_8 C7_17 1.24(2) . ?
N2_8 C5_8 1.386(13) . ?
N3_8 C3_8 1.424(12) . ?
C1_8 C2_8 1.3900 . ?
C1_8 C6_8 1.3900 . ?
C2_8 C3_8 1.3900 . ?
C3_8 C4_8 1.3900 . ?
C4_8 C5_8 1.3900 . ?
C5_8 C6_8 1.3900 . ?
N1_9 C7_39 1.183(19) . ?
N1_9 C1_9 1.360(13) . ?
N2_9 C7_47 1.24(2) . ?
N2_9 C5_9 1.435(14) . ?
N3_9 C3_9 1.449(13) . ?
C1_9 C2_9 1.3900 . ?
C1_9 C6_9 1.3900 . ?
C2_9 C3_9 1.3900 . ?
C3_9 C4_9 1.3900 . ?
C4_9 C5_9 1.3900 . ?
C5_9 C6_9 1.3900 . ?
N1_10 C7_33 1.29(3) . ?
N1_10 C1_10 1.398(17) . ?
N2_10 C7_44 1.07(2) . ?
N2_10 C5_10 1.456(16) . ?
N3_10 C3_10 1.456(13) . ?
C1_10 C2_10 1.3900 . ?
C1_10 C6_10 1.3900 . ?
C2_10 C3_10 1.3900 . ?
C3_10 C4_10 1.3900 . ?
C4_10 C5_10 1.3900 . ?
C5_10 C6_10 1.3900 . ?
N1_11 C7_45 1.17(2) . ?
N1_11 C1_11 1.418(14) . ?
N2_11 C7_36 1.26(2) . ?
N2_11 C5_11 1.426(15) . ?
N3_11 C3_11 1.449(13) . ?
C1_11 C2_11 1.3900 . ?
C1_11 C6_11 1.3900 . ?
C2_11 C3_11 1.3900 . ?
C3_11 C4_11 1.3900 . ?
C4_11 C5_11 1.3900 . ?
C5_11 C6_11 1.3900 . ?
N1_12 C7_48 1.149(18) . ?
N1_12 C1_12 1.403(14) . ?
N2_12 C7_40 1.18(2) . ?
N2_12 C5_12 1.369(13) . ?
N3_12 C3_12 1.466(12) . ?
C1_12 C2_12 1.3900 . ?
C1_12 C6_12 1.3900 . ?
C2_12 C3_12 1.3900 . ?
C3_12 C4_12 1.3900 . ?
C4_12 C5_12 1.3900 . ?
C5_12 C6_12 1.3900 . ?
N1_13 C7_42 1.28(2) . ?
N1_13 C1_13 1.436(11) . ?
N2_13 C7_38 1.270(18) . ?
N2_13 C5_13 1.410(11) . ?
N3_13 C3_13 1.440(12) . ?
C1_13 C2_13 1.3900 . ?
C1_13 C6_13 1.3900 . ?
C2_13 C3_13 1.3900 . ?
C3_13 C4_13 1.3900 . ?
C4_13 C5_13 1.3900 . ?
C5_13 C6_13 1.3900 . ?
N1_14 C7_35 1.156(17) . ?
N1_14 C1_14 1.444(10) . ?
N2_14 C7_46 1.208(17) . ?
N2_14 C5_14 1.387(10) . ?
N3_14 C3_14 1.459(13) . ?
C1_14 C2_14 1.3900 . ?
C1_14 C6_14 1.3900 . ?
C2_14 C3_14 1.3900 . ?
C3_14 C4_14 1.3900 . ?
C4_14 C5_14 1.3900 . ?
C5_14 C6_14 1.3900 . ?
N1_15 C7_41 1.24(2) . ?
N1_15 C1_15 1.382(11) . ?
N2_15 C7_43 1.26(2) . ?
N2_15 C5_15 1.456(10) . ?
N3_15 C3_15 1.372(11) . ?
C1_15 C2_15 1.3900 . ?
C1_15 C6_15 1.3900 . ?
C2_15 C3_15 1.3900 . ?
C3_15 C4_15 1.3900 . ?
C4_15 C5_15 1.3900 . ?
C5_15 C6_15 1.3900 . ?
N1_16 C7_37 1.33(2) . ?
N1_16 C1_16 1.398(11) . ?
N2_16 C7_34 1.40(2) . ?
N2_16 C5_16 1.423(11) . ?
N3_16 C3_16 1.381(12) . ?
C1_16 C2_16 1.3900 . ?
C1_16 C6_16 1.3900 . ?
C2_16 C3_16 1.3900 . ?
C3_16 C4_16 1.3900 . ?
C4_16 C5_16 1.3900 . ?
C5_16 C6_16 1.3900 . ?
C1_17 C2_17 1.390(9) . ?
C1_17 C6_17 1.396(9) . ?
C1_17 C7_17 1.513(8) . ?
C2_17 O8_17 1.356(10) . ?
C2_17 C3_17 1.403(9) . ?
C3_17 C4_17 1.389(8) . ?
C4_17 C5_17 1.376(8) . ?
C5_17 C6_17 1.400(10) . ?
C6_17 O9_17 1.335(10) . ?
C1_18 C2_18 1.400(9) . ?
C1_18 C6_18 1.403(9) . ?
C1_18 C7_18 1.509(8) . ?
C2_18 O8_18 1.359(10) . ?
C2_18 C3_18 1.410(10) . ?
C3_18 C4_18 1.381(8) . ?
C4_18 C5_18 1.383(8) . ?
C5_18 C6_18 1.405(10) . ?
C6_18 O9_18 1.353(10) . ?
C1_19 C6_19 1.391(9) . ?
C1_19 C2_19 1.393(9) . ?
C1_19 C7_19 1.507(8) . ?
C2_19 O8_19 1.351(10) . ?
C2_19 C3_19 1.408(10) . ?
C3_19 C4_19 1.383(8) . ?
C4_19 C5_19 1.380(8) . ?
C5_19 C6_19 1.414(10) . ?
C6_19 O9_19 1.342(10) . ?
C1_20 C2_20 1.397(8) . ?
C1_20 C6_20 1.399(8) . ?
C1_20 C7_20 1.506(8) . ?
C2_20 O8_20 1.352(10) . ?
C2_20 C3_20 1.405(9) . ?
C3_20 C4_20 1.378(8) . ?
C4_20 C5_20 1.378(8) . ?
C5_20 C6_20 1.402(10) . ?
C6_20 O9_20 1.372(10) . ?
C1_21 C2_21 1.397(8) . ?
C1_21 C6_21 1.403(8) . ?
C1_21 C7_21 1.516(8) . ?
C2_21 O8_21 1.367(10) . ?
C2_21 C3_21 1.410(9) . ?
C3_21 C4_21 1.379(8) . ?
C4_21 C5_21 1.386(8) . ?
C5_21 C6_21 1.409(9) . ?
C6_21 O9_21 1.347(10) . ?
C1_22 C2_22 1.397(8) . ?
C1_22 C6_22 1.410(8) . ?
C1_22 C7_22 1.502(8) . ?
C2_22 O8_22 1.368(10) . ?
C2_22 C3_22 1.402(10) . ?
C3_22 C4_22 1.381(8) . ?
C4_22 C5_22 1.387(8) . ?
C5_22 C6_22 1.409(9) . ?
C6_22 O9_22 1.350(10) . ?
C1_23 C2_23 1.398(8) . ?
C1_23 C6_23 1.406(8) . ?
C1_23 C7_23 1.515(8) . ?
C2_23 O8_23 1.349(10) . ?
C2_23 C3_23 1.419(9) . ?
C3_23 C4_23 1.386(8) . ?
C4_23 C5_23 1.376(8) . ?
C5_23 C6_23 1.407(9) . ?
C6_23 O9_23 1.355(10) . ?
C1_24 C2_24 1.396(8) . ?
C1_24 C6_24 1.400(8) . ?
C1_24 C7_24 1.502(8) . ?
C2_24 O8_24 1.362(10) . ?
C2_24 C3_24 1.395(9) . ?
C3_24 C4_24 1.385(8) . ?
C4_24 C5_24 1.377(8) . ?
C5_24 C6_24 1.414(9) . ?
C6_24 O9_24 1.343(10) . ?
C1_25 C2_25 1.400(9) . ?
C1_25 C6_25 1.402(9) . ?
C1_25 C7_25 1.504(8) . ?
C2_25 O8_25 1.361(10) . ?
C2_25 C3_25 1.402(10) . ?
C3_25 C4_25 1.385(8) . ?
C4_25 C5_25 1.377(8) . ?
C5_25 C6_25 1.422(10) . ?
C6_25 O9_25 1.342(10) . ?
C1_26 C6_26 1.393(8) . ?
C1_26 C2_26 1.410(9) . ?
C1_26 C7_26 1.506(8) . ?
C2_26 O8_26 1.352(10) . ?
C2_26 C3_26 1.413(9) . ?
C3_26 C4_26 1.383(8) . ?
C4_26 C5_26 1.380(8) . ?
C5_26 C6_26 1.409(9) . ?
C6_26 O9_26 1.353(10) . ?
C1_27 C6_27 1.396(9) . ?
C1_27 C2_27 1.398(9) . ?
C1_27 C7_27 1.500(8) . ?
C2_27 O8_27 1.355(10) . ?
C2_27 C3_27 1.415(10) . ?
C3_27 C4_27 1.376(8) . ?
C4_27 C5_27 1.383(8) . ?
C5_27 C6_27 1.403(10) . ?
C6_27 O9_27 1.365(10) . ?
C1_28 C6_28 1.399(9) . ?
C1_28 C2_28 1.400(9) . ?
C1_28 C7_28 1.506(8) . ?
C2_28 O8_28 1.355(10) . ?
C2_28 C3_28 1.412(10) . ?
C3_28 C4_28 1.385(8) . ?
C4_28 C5_28 1.386(8) . ?
C5_28 C6_28 1.405(10) . ?
C6_28 O9_28 1.361(10) . ?
C1_29 C6_29 1.389(9) . ?
C1_29 C2_29 1.404(8) . ?
C1_29 C7_29 1.508(8) . ?
C2_29 O8_29 1.365(10) . ?
C2_29 C3_29 1.391(9) . ?
C3_29 C4_29 1.382(8) . ?
C4_29 C5_29 1.384(8) . ?
C5_29 C6_29 1.408(10) . ?
C6_29 O9_29 1.340(10) . ?
C1_30 C2_30 1.399(8) . ?
C1_30 C6_30 1.405(9) . ?
C1_30 C7_30 1.512(8) . ?
C2_30 O8_30 1.350(10) . ?
C2_30 C3_30 1.408(9) . ?
C3_30 C4_30 1.375(8) . ?
C4_30 C5_30 1.377(8) . ?
C5_30 C6_30 1.413(10) . ?
C6_30 O9_30 1.342(10) . ?
C1_31 C6_31 1.392(8) . ?
C1_31 C2_31 1.397(9) . ?
C1_31 C7_31 1.516(8) . ?
C2_31 O8_31 1.356(10) . ?
C2_31 C3_31 1.417(10) . ?
C3_31 C4_31 1.382(8) . ?
C4_31 C5_31 1.375(8) . ?
C5_31 C6_31 1.399(10) . ?
C6_31 O9_31 1.352(10) . ?
C1_32 C6_32 1.397(9) . ?
C1_32 C2_32 1.402(9) . ?
C1_32 C7_32 1.517(8) . ?
C2_32 O8_32 1.343(10) . ?
C2_32 C3_32 1.408(10) . ?
C3_32 C4_32 1.385(8) . ?
C4_32 C5_32 1.381(8) . ?
C5_32 C6_32 1.409(10) . ?
C6_32 O9_32 1.360(10) . ?
C1_33 C6_33 1.397(9) . ?
C1_33 C2_33 1.405(9) . ?
C1_33 C7_33 1.504(8) . ?
C2_33 O8_33 1.360(10) . ?
C2_33 C3_33 1.402(10) . ?
C3_33 C4_33 1.394(8) . ?
C4_33 C5_33 1.382(8) . ?
C5_33 C6_33 1.399(10) . ?
C6_33 O9_33 1.360(10) . ?
C1_34 C6_34 1.400(8) . ?
C1_34 C2_34 1.404(8) . ?
C1_34 C7_34 1.499(8) . ?
C2_34 O8_34 1.357(10) . ?
C2_34 C3_34 1.399(9) . ?
C3_34 C4_34 1.379(8) . ?
C4_34 C5_34 1.381(8) . ?
C5_34 C6_34 1.403(9) . ?
C6_34 O9_34 1.338(10) . ?
C1_35 C6_35 1.398(8) . ?
C1_35 C2_35 1.398(8) . ?
C1_35 C7_35 1.515(8) . ?
C2_35 O8_35 1.365(10) . ?
C2_35 C3_35 1.401(9) . ?
C3_35 C4_35 1.387(8) . ?
C4_35 C5_35 1.384(8) . ?
C5_35 C6_35 1.414(9) . ?
C6_35 O9_35 1.342(10) . ?
C1_36 C2_36 1.391(8) . ?
C1_36 C6_36 1.396(9) . ?
C1_36 C7_36 1.509(8) . ?
C2_36 O8_36 1.363(10) . ?
C2_36 C3_36 1.400(9) . ?
C3_36 C4_36 1.391(8) . ?
C4_36 C5_36 1.381(8) . ?
C5_36 C6_36 1.406(10) . ?
C6_36 O9_36 1.345(10) . ?
C1_37 C6_37 1.390(8) . ?
C1_37 C2_37 1.398(8) . ?
C1_37 C7_37 1.505(8) . ?
C2_37 O8_37 1.358(10) . ?
C2_37 C3_37 1.416(9) . ?
C3_37 C4_37 1.383(8) . ?
C4_37 C5_37 1.378(8) . ?
C5_37 C6_37 1.414(9) . ?
C6_37 O9_37 1.345(10) . ?
C1_38 C6_38 1.402(8) . ?
C1_38 C2_38 1.402(8) . ?
C1_38 C7_38 1.508(8) . ?
C2_38 O8_38 1.353(10) . ?
C2_38 C3_38 1.402(10) . ?
C3_38 C4_38 1.382(8) . ?
C4_38 C5_38 1.379(8) . ?
C5_38 C6_38 1.399(9) . ?
C6_38 O9_38 1.358(10) . ?
C1_39 C6_39 1.398(9) . ?
C1_39 C2_39 1.407(8) . ?
C1_39 C7_39 1.501(8) . ?
C2_39 O8_39 1.357(10) . ?
C2_39 C3_39 1.397(10) . ?
C3_39 C4_39 1.381(8) . ?
C4_39 C5_39 1.381(8) . ?
C5_39 C6_39 1.405(10) . ?
C6_39 O9_39 1.348(10) . ?
C1_40 C6_40 1.394(8) . ?
C1_40 C2_40 1.402(9) . ?
C1_40 C7_40 1.511(8) . ?
C2_40 O8_40 1.354(10) . ?
C2_40 C3_40 1.402(10) . ?
C3_40 C4_40 1.383(8) . ?
C4_40 C5_40 1.379(8) . ?
C5_40 C6_40 1.402(10) . ?
C6_40 O9_40 1.362(10) . ?
C1_41 C2_41 1.397(8) . ?
C1_41 C6_41 1.399(8) . ?
C1_41 C7_41 1.505(8) . ?
C2_41 O8_41 1.363(10) . ?
C2_41 C3_41 1.409(9) . ?
C3_41 C4_41 1.375(8) . ?
C4_41 C5_41 1.379(8) . ?
C5_41 C6_41 1.408(9) . ?
C6_41 O9_41 1.365(10) . ?
C1_42 C2_42 1.403(8) . ?
C1_42 C6_42 1.403(8) . ?
C1_42 C7_42 1.505(8) . ?
C2_42 O8_42 1.350(10) . ?
C2_42 C3_42 1.413(9) . ?
C3_42 C4_42 1.375(8) . ?
C4_42 C5_42 1.387(8) . ?
C5_42 C6_42 1.395(10) . ?
C6_42 O9_42 1.368(10) . ?
C1_43 C6_43 1.398(9) . ?
C1_43 C2_43 1.402(8) . ?
C1_43 C7_43 1.510(8) . ?
C2_43 O8_43 1.352(10) . ?
C2_43 C3_43 1.414(9) . ?
C3_43 C4_43 1.376(8) . ?
C4_43 C5_43 1.389(8) . ?
C5_43 C6_43 1.401(9) . ?
C6_43 O9_43 1.357(10) . ?
C1_44 C2_44 1.399(8) . ?
C1_44 C6_44 1.401(9) . ?
C1_44 C7_44 1.507(8) . ?
C2_44 O8_44 1.349(10) . ?
C2_44 C3_44 1.410(10) . ?
C3_44 C4_44 1.370(8) . ?
C4_44 C5_44 1.385(8) . ?
C5_44 C6_44 1.406(10) . ?
C6_44 O9_44 1.351(10) . ?
C1_45 C2_45 1.395(9) . ?
C1_45 C6_45 1.406(9) . ?
C1_45 C7_45 1.511(8) . ?
C2_45 O8_45 1.377(10) . ?
C2_45 C3_45 1.406(9) . ?
C3_45 C4_45 1.389(8) . ?
C4_45 C5_45 1.379(8) . ?
C5_45 C6_45 1.410(9) . ?
C6_45 O9_45 1.350(10) . ?
C1_46 C6_46 1.390(8) . ?
C1_46 C2_46 1.395(8) . ?
C1_46 C7_46 1.522(8) . ?
C2_46 O8_46 1.361(9) . ?
C2_46 C3_46 1.409(9) . ?
C3_46 C4_46 1.385(8) . ?
C4_46 C5_46 1.383(8) . ?
C5_46 C6_46 1.412(9) . ?
C6_46 O9_46 1.350(10) . ?
C1_47 C2_47 1.397(8) . ?
C1_47 C6_47 1.399(8) . ?
C1_47 C7_47 1.505(8) . ?
C2_47 O8_47 1.351(10) . ?
C2_47 C3_47 1.406(9) . ?
C3_47 C4_47 1.377(8) . ?
C4_47 C5_47 1.383(8) . ?
C5_47 C6_47 1.394(9) . ?
C6_47 O9_47 1.360(10) . ?
C1_48 C2_48 1.390(8) . ?
C1_48 C6_48 1.407(8) . ?
C1_48 C7_48 1.508(8) . ?
C2_48 O8_48 1.352(10) . ?
C2_48 C3_48 1.406(10) . ?
C3_48 C4_48 1.394(8) . ?
C4_48 C5_48 1.381(8) . ?
C5_48 C6_48 1.404(9) . ?
C6_48 O9_48 1.342(10) . ?

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
C3_34 C11 C12 118.7(16) . . ?
C3_34 C11 C5_33 114.1(14) . . ?
C12 C11 C5_33 105.0(14) . . ?
C5_36 C13 C3_33 119.4(14) . . ?
C5_36 C13 C14 111.5(15) . . ?
C3_33 C13 C14 113.2(17) . . ?
C3_35 C15 C16 108.4(12) . . ?
C3_35 C15 C5_34 114.9(14) . . ?
C16 C15 C5_34 108.5(11) . . ?
C3_36 C17 C5_35 123.1(16) . . ?
C3_36 C17 C18 106.0(13) . . ?
C5_35 C17 C18 110.0(14) . . ?
C3_38 C19 C3_41 121(2) . . ?
C3_38 C19 C20 119(2) . . ?
C3_41 C19 C20 105.8(17) . . ?
C5_40 C21 C5_41 114.2(14) . . ?
C5_40 C21 C22 111.2(14) . . ?
C5_41 C21 C22 116.3(15) . . ?
C3_40 C23 C24 114.6(19) . . ?
C3_40 C23 C5_39 111.2(19) . . ?
C24 C23 C5_39 108.3(18) . . ?
C3_39 C25 C26 117(2) . . ?
C3_39 C25 C5_38 119(2) . . ?
C26 C25 C5_38 109.2(19) . . ?
C3_45 C27 C3_42 128.0(18) . . ?
C3_45 C27 C28 92.8(19) . . ?
C3_42 C27 C28 129(2) . . ?
C5_45 C29 C5_44 123.0(17) . . ?
C5_45 C29 C30 115(2) . . ?
C5_44 C29 C30 105(2) . . ?
C3_44 C31 C5_43 118(2) . . ?
C3_44 C31 C32 116(2) . . ?
C5_43 C31 C32 114(2) . . ?
C3_43 C33 C5_42 114.5(19) . . ?
C3_43 C33 C34 116.3(19) . . ?
C5_42 C33 C34 112.5(17) . . ?
C5_48 C35 C3_47 114.2(15) . . ?
C5_48 C35 C36 108.6(17) . . ?
C3_47 C35 C36 106.8(16) . . ?
C3_48 C37 C38 116.6(15) . . ?
C3_48 C37 C5_37 115.2(15) . . ?
C38 C37 C5_37 112.6(13) . . ?
C3_46 C39 C3_37 117.4(19) . . ?
C3_46 C39 C40 113.1(15) . . ?
C3_37 C39 C40 105.8(13) . . ?
C5_46 C41 C5_47 115.3(13) . . ?
C5_46 C41 C42 115.2(13) . . ?
C5_47 C41 C42 110.1(11) . . ?
C3_24 C43 C44 111.3(14) . . ?
C3_24 C43 C3_23 107.8(13) . . ?
C44 C43 C3_23 113.5(13) . . ?
C5_22 C45 C46 119.6(18) . . ?
C5_22 C45 C5_23 117(2) . . ?
C46 C45 C5_23 107.8(16) . . ?
C5_21 C47 C3_22 115.6(18) . . ?
C5_21 C47 C48 116.1(14) . . ?
C3_22 C47 C48 110.1(15) . . ?
C3_21 C49 C5_24 116.6(16) . . ?
C3_21 C49 C50 112.4(15) . . ?
C5_24 C49 C50 108.1(13) . . ?
C3_26 C51 C5_27 123(2) . . ?
C3_26 C51 C52 111.2(14) . . ?
C5_27 C51 C52 107.4(14) . . ?
C5_25 C53 C5_26 116.1(18) . . ?
C5_25 C53 C54 120.0(19) . . ?
C5_26 C53 C54 108.1(16) . . ?
C3_25 C55 C56 112(2) . . ?
C3_25 C55 C3_28 118.0(19) . . ?
C56 C55 C3_28 110.7(16) . . ?
C3_27 C57 C5_28 115.8(14) . . ?
C3_27 C57 C58 108.8(13) . . ?
C5_28 C57 C58 107.5(13) . . ?
C5_32 C59 C60 116(2) . . ?
C5_32 C59 C5_29 116.3(19) . . ?
C60 C59 C5_29 105.0(18) . . ?
C3_29 C61 C3_30 118.6(16) . . ?
C3_29 C61 C62 112.2(17) . . ?
C3_30 C61 C62 109.3(15) . . ?
C5_30 C63 C3_31 119.4(18) . . ?
C5_30 C63 C64 111.8(18) . . ?
C3_31 C63 C64 112.8(18) . . ?
C5_31 C65 C3_32 119.6(16) . . ?
C5_31 C65 C66 112.3(15) . . ?
C3_32 C65 C66 107.0(14) . . ?
C3_19 C67 C5_18 120(2) . . ?
C3_19 C67 C68 115(2) . . ?
C5_18 C67 C68 108(2) . . ?
C5_17 C69 C70 110.8(16) . . ?
C5_17 C69 C3_18 118.6(17) . . ?
C70 C69 C3_18 111.0(16) . . ?
C3_17 C71 C72 120(2) . . ?
C3_17 C71 C3_20 116(2) . . ?
C72 C71 C3_20 111.2(17) . . ?
C5_20 C73 C5_19 117(2) . . ?
C5_20 C73 C74 116.7(18) . . ?
C5_19 C73 C74 112.9(17) . . ?
C7_27 N1_1 C1_1 116.5(12) . . ?
C7_22 N2_1 C5_1 122.6(11) . . ?
C2_1 C1_1 C6_1 120.0 . . ?
C2_1 C1_1 N1_1 111.9(9) . . ?
C6_1 C1_1 N1_1 128.1(9) . . ?
C3_1 C2_1 C1_1 120.0 . . ?
C2_1 C3_1 C4_1 120.0 . . ?
C2_1 C3_1 N3_1 119.7(9) . . ?
C4_1 C3_1 N3_1 120.3(9) . . ?
C3_1 C4_1 C5_1 120.0 . . ?
C6_1 C5_1 C4_1 120.0 . . ?
C6_1 C5_1 N2_1 117.2(7) . . ?
C4_1 C5_1 N2_1 122.8(7) . . ?
C5_1 C6_1 C1_1 120.0 . . ?
C1_2 N1_2 C7_29 119.9(10) . . ?
C7_19 N2_2 C5_2 134.3(14) . . ?
C2_2 C1_2 C6_2 120.0 . . ?
C2_2 C1_2 N1_2 125.5(8) . . ?
C6_2 C1_2 N1_2 114.5(8) . . ?
C3_2 C2_2 C1_2 120.0 . . ?
C2_2 C3_2 C4_2 120.0 . . ?
C2_2 C3_2 N3_2 119.8(9) . . ?
C4_2 C3_2 N3_2 120.2(9) . . ?
C3_2 C4_2 C5_2 120.0 . . ?
C6_2 C5_2 C4_2 120.0 . . ?
C6_2 C5_2 N2_2 128.3(9) . . ?
C4_2 C5_2 N2_2 111.7(9) . . ?
C5_2 C6_2 C1_2 120.0 . . ?
C7_23 N1_3 C1_3 120.7(11) . . ?
C7_26 N2_3 C5_3 118.1(11) . . ?
N1_3 C1_3 C2_3 114.0(7) . . ?
N1_3 C1_3 C6_3 126.0(7) . . ?
C2_3 C1_3 C6_3 120.0 . . ?
C1_3 C2_3 C3_3 120.0 . . ?
C4_3 C3_3 C2_3 120.0 . . ?
C4_3 C3_3 N3_3 118.6(9) . . ?
C2_3 C3_3 N3_3 121.4(9) . . ?
C5_3 C4_3 C3_3 120.0 . . ?
C6_3 C5_3 C4_3 120.0 . . ?
C6_3 C5_3 N2_3 116.6(9) . . ?
C4_3 C5_3 N2_3 123.4(9) . . ?
C5_3 C6_3 C1_3 120.0 . . ?
C7_20 N1_4 C1_4 133.8(14) . . ?
C7_32 N2_4 C5_4 119.2(12) . . ?
C2_4 C1_4 C6_4 120.0 . . ?
C2_4 C1_4 N1_4 122.6(8) . . ?
C6_4 C1_4 N1_4 117.4(8) . . ?
C1_4 C2_4 C3_4 120.0 . . ?
C4_4 C3_4 C2_4 120.0 . . ?
C4_4 C3_4 N3_4 121.2(8) . . ?
C2_4 C3_4 N3_4 118.8(8) . . ?
C5_4 C4_4 C3_4 120.0 . . ?
N2_4 C5_4 C4_4 114.1(8) . . ?
N2_4 C5_4 C6_4 125.9(8) . . ?
C4_4 C5_4 C6_4 120.0 . . ?
C5_4 C6_4 C1_4 120.0 . . ?
C7_18 N1_5 C1_5 119.6(18) . . ?
C7_21 N2_5 C5_5 128.0(13) . . ?
C2_5 C1_5 C6_5 120.0 . . ?
C2_5 C1_5 N1_5 115.0(11) . . ?
C6_5 C1_5 N1_5 125.0(11) . . ?
C1_5 C2_5 C3_5 120.0 . . ?
C4_5 C3_5 C2_5 120.0 . . ?
C4_5 C3_5 N3_5 121.2(10) . . ?
C2_5 C3_5 N3_5 118.8(10) . . ?
C3_5 C4_5 C5_5 120.0 . . ?
N2_5 C5_5 C6_5 120.3(9) . . ?
N2_5 C5_5 C4_5 119.7(9) . . ?
C6_5 C5_5 C4_5 120.0 . . ?
C5_5 C6_5 C1_5 120.0 . . ?
C7_30 N1_6 C1_6 127.5(13) . . ?
C7_28 N2_6 C5_6 129.7(15) . . ?
C2_6 C1_6 C6_6 120.0 . . ?
C2_6 C1_6 N1_6 120.8(8) . . ?
C6_6 C1_6 N1_6 119.2(8) . . ?
C3_6 C2_6 C1_6 120.0 . . ?
C2_6 C3_6 C4_6 120.0 . . ?
C2_6 C3_6 N3_6 116.7(9) . . ?
C4_6 C3_6 N3_6 123.3(9) . . ?
C5_6 C4_6 C3_6 120.0 . . ?
C6_6 C5_6 C4_6 120.0 . . ?
C6_6 C5_6 N2_6 118.7(9) . . ?
C4_6 C5_6 N2_6 121.3(9) . . ?
C5_6 C6_6 C1_6 120.0 . . ?
C7_25 N1_7 C1_7 127.0(13) . . ?
C7_31 N2_7 C5_7 123.6(13) . . ?
N1_7 C1_7 C2_7 120.5(8) . . ?
N1_7 C1_7 C6_7 119.5(8) . . ?
C2_7 C1_7 C6_7 120.0 . . ?
C3_7 C2_7 C1_7 120.0 . . ?
C2_7 C3_7 C4_7 120.0 . . ?
C2_7 C3_7 N3_7 119.1(9) . . ?
C4_7 C3_7 N3_7 120.9(9) . . ?
C5_7 C4_7 C3_7 120.0 . . ?
C6_7 C5_7 C4_7 120.0 . . ?
C6_7 C5_7 N2_7 119.7(9) . . ?
C4_7 C5_7 N2_7 120.3(9) . . ?
C5_7 C6_7 C1_7 120.0 . . ?
C7_24 N1_8 C1_8 129.5(12) . . ?
C7_17 N2_8 C5_8 123.7(15) . . ?
C2_8 C1_8 C6_8 120.0 . . ?
C2_8 C1_8 N1_8 120.1(7) . . ?
C6_8 C1_8 N1_8 119.9(7) . . ?
C3_8 C2_8 C1_8 120.0 . . ?
C4_8 C3_8 C2_8 120.0 . . ?
C4_8 C3_8 N3_8 120.5(8) . . ?
C2_8 C3_8 N3_8 119.5(8) . . ?
C3_8 C4_8 C5_8 120.0 . . ?
N2_8 C5_8 C6_8 117.8(10) . . ?
N2_8 C5_8 C4_8 122.2(10) . . ?
C6_8 C5_8 C4_8 120.0 . . ?
C5_8 C6_8 C1_8 120.0 . . ?
C7_39 N1_9 C1_9 127.6(12) . . ?
C7_47 N2_9 C5_9 126.5(12) . . ?
N1_9 C1_9 C2_9 120.4(9) . . ?
N1_9 C1_9 C6_9 119.6(9) . . ?
C2_9 C1_9 C6_9 120.0 . . ?
C1_9 C2_9 C3_9 120.0 . . ?
C4_9 C3_9 C2_9 120.0 . . ?
C4_9 C3_9 N3_9 120.2(9) . . ?
C2_9 C3_9 N3_9 119.8(9) . . ?
C3_9 C4_9 C5_9 120.0 . . ?
C6_9 C5_9 C4_9 120.0 . . ?
C6_9 C5_9 N2_9 119.3(9) . . ?
C4_9 C5_9 N2_9 120.7(9) . . ?
C5_9 C6_9 C1_9 120.0 . . ?
C7_33 N1_10 C1_10 116.3(17) . . ?
C7_44 N2_10 C5_10 125.6(17) . . ?
C2_10 C1_10 C6_10 120.0 . . ?
C2_10 C1_10 N1_10 112.9(10) . . ?
C6_10 C1_10 N1_10 127.1(10) . . ?
C1_10 C2_10 C3_10 120.0 . . ?
C4_10 C3_10 C2_10 120.0 . . ?
C4_10 C3_10 N3_10 120.4(10) . . ?
C2_10 C3_10 N3_10 119.6(10) . . ?
C3_10 C4_10 C5_10 120.0 . . ?
C6_10 C5_10 C4_10 120.0 . . ?
C6_10 C5_10 N2_10 121.3(10) . . ?
C4_10 C5_10 N2_10 118.7(10) . . ?
C5_10 C6_10 C1_10 120.0 . . ?
C7_45 N1_11 C1_11 130.9(14) . . ?
C7_36 N2_11 C5_11 118.8(14) . . ?
C2_11 C1_11 C6_11 120.0 . . ?
C2_11 C1_11 N1_11 120.2(8) . . ?
C6_11 C1_11 N1_11 119.8(8) . . ?
C3_11 C2_11 C1_11 120.0 . . ?
C2_11 C3_11 C4_11 120.0 . . ?
C2_11 C3_11 N3_11 120.4(9) . . ?
C4_11 C3_11 N3_11 119.6(9) . . ?
C3_11 C4_11 C5_11 120.0 . . ?
C6_11 C5_11 C4_11 120.0 . . ?
C6_11 C5_11 N2_11 113.9(11) . . ?
C4_11 C5_11 N2_11 126.1(11) . . ?
C5_11 C6_11 C1_11 120.0 . . ?
C7_48 N1_12 C1_12 124.8(13) . . ?
C7_40 N2_12 C5_12 133.6(13) . . ?
C2_12 C1_12 C6_12 120.0 . . ?
C2_12 C1_12 N1_12 118.6(9) . . ?
C6_12 C1_12 N1_12 121.4(9) . . ?
C3_12 C2_12 C1_12 120.0 . . ?
C2_12 C3_12 C4_12 120.0 . . ?
C2_12 C3_12 N3_12 119.6(8) . . ?
C4_12 C3_12 N3_12 120.3(8) . . ?
C5_12 C4_12 C3_12 120.0 . . ?
N2_12 C5_12 C6_12 123.3(9) . . ?
N2_12 C5_12 C4_12 116.7(9) . . ?
C6_12 C5_12 C4_12 120.0 . . ?
C5_12 C6_12 C1_12 120.0 . . ?
C7_42 N1_13 C1_13 125.6(12) . . ?
C7_38 N2_13 C5_13 120.4(12) . . ?
C2_13 C1_13 C6_13 120.0 . . ?
C2_13 C1_13 N1_13 118.0(7) . . ?
C6_13 C1_13 N1_13 122.0(7) . . ?
C3_13 C2_13 C1_13 120.0 . . ?
C4_13 C3_13 C2_13 120.0 . . ?
C4_13 C3_13 N3_13 118.3(7) . . ?
C2_13 C3_13 N3_13 121.7(7) . . ?
C5_13 C4_13 C3_13 120.0 . . ?
C4_13 C5_13 C6_13 120.0 . . ?
C4_13 C5_13 N2_13 123.6(8) . . ?
C6_13 C5_13 N2_13 116.4(8) . . ?
C5_13 C6_13 C1_13 120.0 . . ?
C7_35 N1_14 C1_14 128.0(10) . . ?
C7_46 N2_14 C5_14 126.0(10) . . ?
C2_14 C1_14 C6_14 120.0 . . ?
C2_14 C1_14 N1_14 119.3(6) . . ?
C6_14 C1_14 N1_14 120.7(6) . . ?
C3_14 C2_14 C1_14 120.0 . . ?
C2_14 C3_14 C4_14 120.0 . . ?
C2_14 C3_14 N3_14 118.6(7) . . ?
C4_14 C3_14 N3_14 121.4(7) . . ?
C3_14 C4_14 C5_14 120.0 . . ?
N2_14 C5_14 C6_14 122.0(7) . . ?
N2_14 C5_14 C4_14 118.0(7) . . ?
C6_14 C5_14 C4_14 120.0 . . ?
C5_14 C6_14 C1_14 120.0 . . ?
C7_41 N1_15 C1_15 123.1(11) . . ?
C7_43 N2_15 C5_15 126.7(11) . . ?
N1_15 C1_15 C2_15 117.9(7) . . ?
N1_15 C1_15 C6_15 122.1(7) . . ?
C2_15 C1_15 C6_15 120.0 . . ?
C3_15 C2_15 C1_15 120.0 . . ?
N3_15 C3_15 C2_15 120.0(7) . . ?
N3_15 C3_15 C4_15 120.0(7) . . ?
C2_15 C3_15 C4_15 120.0 . . ?
C5_15 C4_15 C3_15 120.0 . . ?
C4_15 C5_15 C6_15 120.0 . . ?
C4_15 C5_15 N2_15 116.3(6) . . ?
C6_15 C5_15 N2_15 123.7(6) . . ?
C5_15 C6_15 C1_15 120.0 . . ?
C7_37 N1_16 C1_16 119.9(10) . . ?
C7_34 N2_16 C5_16 125.7(10) . . ?
C2_16 C1_16 C6_16 120.0 . . ?
C2_16 C1_16 N1_16 122.8(7) . . ?
C6_16 C1_16 N1_16 117.2(7) . . ?
C3_16 C2_16 C1_16 120.0 . . ?
N3_16 C3_16 C2_16 121.7(8) . . ?
N3_16 C3_16 C4_16 118.3(8) . . ?
C2_16 C3_16 C4_16 120.0 . . ?
C3_16 C4_16 C5_16 120.0 . . ?
C6_16 C5_16 C4_16 120.0 . . ?
C6_16 C5_16 N2_16 121.4(7) . . ?
C4_16 C5_16 N2_16 118.6(7) . . ?
C5_16 C6_16 C1_16 120.0 . . ?
C2_17 C1_17 C6_17 120.3(9) . . ?
C2_17 C1_17 C7_17 120.9(10) . . ?
C6_17 C1_17 C7_17 118.7(10) . . ?
O8_17 C2_17 C1_17 118.9(10) . . ?
O8_17 C2_17 C3_17 121.5(11) . . ?
C1_17 C2_17 C3_17 119.6(9) . . ?
C71 C3_17 C4_17 116.8(14) . . ?
C71 C3_17 C2_17 124.0(14) . . ?
C4_17 C3_17 C2_17 119.2(9) . . ?
C5_17 C4_17 C3_17 121.7(10) . . ?
C4_17 C5_17 C6_17 119.0(9) . . ?
C4_17 C5_17 C69 119.7(12) . . ?
C6_17 C5_17 C69 121.2(12) . . ?
O9_17 C6_17 C1_17 121.2(11) . . ?
O9_17 C6_17 C5_17 118.7(12) . . ?
C1_17 C6_17 C5_17 120.1(9) . . ?
N2_8 C7_17 C1_17 119.9(14) . . ?
C2_18 C1_18 C6_18 121.4(9) . . ?
C2_18 C1_18 C7_18 120.8(11) . . ?
C6_18 C1_18 C7_18 117.7(11) . . ?
O8_18 C2_18 C1_18 119.7(11) . . ?
O8_18 C2_18 C3_18 121.9(11) . . ?
C1_18 C2_18 C3_18 118.3(9) . . ?
C4_18 C3_18 C2_18 119.1(9) . . ?
C4_18 C3_18 C69 121.6(12) . . ?
C2_18 C3_18 C69 118.3(12) . . ?
C3_18 C4_18 C5_18 123.3(10) . . ?
C4_18 C5_18 C6_18 117.9(9) . . ?
C4_18 C5_18 C67 118.9(13) . . ?
C6_18 C5_18 C67 123.3(13) . . ?
O9_18 C6_18 C1_18 118.3(10) . . ?
O9_18 C6_18 C5_18 121.9(11) . . ?
C1_18 C6_18 C5_18 119.7(9) . . ?
N1_5 C7_18 C1_18 121.4(18) . . ?
C6_19 C1_19 C2_19 119.9(9) . . ?
C6_19 C1_19 C7_19 119.0(11) . . ?
C2_19 C1_19 C7_19 121.1(11) . . ?
O8_19 C2_19 C1_19 118.7(11) . . ?
O8_19 C2_19 C3_19 121.3(12) . . ?
C1_19 C2_19 C3_19 119.6(9) . . ?
C67 C3_19 C4_19 118.3(15) . . ?
C67 C3_19 C2_19 122.8(15) . . ?
C4_19 C3_19 C2_19 118.6(10) . . ?
C5_19 C4_19 C3_19 123.4(10) . . ?
C4_19 C5_19 C6_19 117.0(9) . . ?
C4_19 C5_19 C73 123.9(13) . . ?
C6_19 C5_19 C73 119.1(13) . . ?
O9_19 C6_19 C1_19 119.0(11) . . ?
O9_19 C6_19 C5_19 119.7(11) . . ?
C1_19 C6_19 C5_19 121.2(10) . . ?
N2_2 C7_19 C1_19 122.8(18) . . ?
C2_20 C1_20 C6_20 119.9(9) . . ?
C2_20 C1_20 C7_20 120.1(10) . . ?
C6_20 C1_20 C7_20 120.0(10) . . ?
O8_20 C2_20 C1_20 119.7(10) . . ?
O8_20 C2_20 C3_20 120.0(11) . . ?
C1_20 C2_20 C3_20 120.4(9) . . ?
C4_20 C3_20 C2_20 118.5(9) . . ?
C4_20 C3_20 C71 120.5(13) . . ?
C2_20 C3_20 C71 120.9(13) . . ?
C3_20 C4_20 C5_20 122.2(10) . . ?
C73 C5_20 C4_20 119.5(13) . . ?
C73 C5_20 C6_20 120.5(13) . . ?
C4_20 C5_20 C6_20 119.5(9) . . ?
O9_20 C6_20 C1_20 119.0(10) . . ?
O9_20 C6_20 C5_20 121.3(11) . . ?
C1_20 C6_20 C5_20 119.4(9) . . ?
N1_4 C7_20 C1_20 124.9(15) . . ?
C2_21 C1_21 C6_21 121.1(8) . . ?
C2_21 C1_21 C7_21 119.8(10) . . ?
C6_21 C1_21 C7_21 118.9(10) . . ?
O8_21 C2_21 C1_21 120.1(9) . . ?
O8_21 C2_21 C3_21 120.4(10) . . ?
C1_21 C2_21 C3_21 119.3(8) . . ?
C4_21 C3_21 C49 120.5(11) . . ?
C4_21 C3_21 C2_21 118.8(9) . . ?
C49 C3_21 C2_21 120.6(11) . . ?
C3_21 C4_21 C5_21 122.6(9) . . ?
C4_21 C5_21 C6_21 118.9(9) . . ?
C4_21 C5_21 C47 118.0(11) . . ?
C6_21 C5_21 C47 123.1(11) . . ?
O9_21 C6_21 C1_21 120.3(10) . . ?
O9_21 C6_21 C5_21 120.8(10) . . ?
C1_21 C6_21 C5_21 118.9(8) . . ?
N2_5 C7_21 C1_21 122.8(15) . . ?
C2_22 C1_22 C6_22 121.6(9) . . ?
C2_22 C1_22 C7_22 119.2(10) . . ?
C6_22 C1_22 C7_22 119.2(10) . . ?
O8_22 C2_22 C1_22 118.6(10) . . ?
O8_22 C2_22 C3_22 122.3(11) . . ?
C1_22 C2_22 C3_22 119.1(9) . . ?
C4_22 C3_22 C2_22 118.8(9) . . ?
C4_22 C3_22 C47 122.1(12) . . ?
C2_22 C3_22 C47 119.1(12) . . ?
C3_22 C4_22 C5_22 123.3(10) . . ?
C4_22 C5_22 C45 118.1(12) . . ?
C4_22 C5_22 C6_22 118.5(9) . . ?
C45 C5_22 C6_22 122.6(12) . . ?
O9_22 C6_22 C5_22 120.9(10) . . ?
O9_22 C6_22 C1_22 120.2(10) . . ?
C5_22 C6_22 C1_22 118.6(9) . . ?
N2_1 C7_22 C1_22 116.9(14) . . ?
C2_23 C1_23 C6_23 121.7(8) . . ?
C2_23 C1_23 C7_23 118.7(9) . . ?
C6_23 C1_23 C7_23 119.5(9) . . ?
O8_23 C2_23 C1_23 119.7(9) . . ?
O8_23 C2_23 C3_23 121.0(9) . . ?
C1_23 C2_23 C3_23 119.3(8) . . ?
C4_23 C3_23 C2_23 117.8(8) . . ?
C4_23 C3_23 C43 122.9(10) . . ?
C2_23 C3_23 C43 119.4(10) . . ?
C5_23 C4_23 C3_23 123.6(9) . . ?
C4_23 C5_23 C6_23 119.2(9) . . ?
C4_23 C5_23 C45 119.2(11) . . ?
C6_23 C5_23 C45 121.5(11) . . ?
O9_23 C6_23 C1_23 118.1(10) . . ?
O9_23 C6_23 C5_23 123.5(10) . . ?
C1_23 C6_23 C5_23 118.4(8) . . ?
N1_3 C7_23 C1_23 120.2(13) . . ?
C2_24 C1_24 C6_24 121.6(8) . . ?
C2_24 C1_24 C7_24 119.7(10) . . ?
C6_24 C1_24 C7_24 118.7(10) . . ?
O8_24 C2_24 C3_24 123.7(10) . . ?
O8_24 C2_24 C1_24 117.2(9) . . ?
C3_24 C2_24 C1_24 119.0(9) . . ?
C4_24 C3_24 C2_24 119.2(9) . . ?
C4_24 C3_24 C43 121.3(11) . . ?
C2_24 C3_24 C43 119.4(11) . . ?
C5_24 C4_24 C3_24 122.6(10) . . ?
C4_24 C5_24 C6_24 118.9(9) . . ?
C4_24 C5_24 C49 123.3(11) . . ?
C6_24 C5_24 C49 117.8(11) . . ?
O9_24 C6_24 C1_24 121.3(10) . . ?
O9_24 C6_24 C5_24 120.0(10) . . ?
C1_24 C6_24 C5_24 118.6(8) . . ?
N1_8 C7_24 C1_24 124.8(16) . . ?
C2_25 C1_25 C6_25 121.7(9) . . ?
C2_25 C1_25 C7_25 119.4(10) . . ?
C6_25 C1_25 C7_25 118.9(10) . . ?
O8_25 C2_25 C1_25 117.9(10) . . ?
O8_25 C2_25 C3_25 123.5(11) . . ?
C1_25 C2_25 C3_25 118.2(9) . . ?
C55 C3_25 C4_25 123.0(14) . . ?
C55 C3_25 C2_25 117.0(14) . . ?
C4_25 C3_25 C2_25 119.2(10) . . ?
C5_25 C4_25 C3_25 124.3(10) . . ?
C4_25 C5_25 C53 121.4(15) . . ?
C4_25 C5_25 C6_25 116.7(9) . . ?
C53 C5_25 C6_25 121.4(16) . . ?
O9_25 C6_25 C1_25 119.5(11) . . ?
O9_25 C6_25 C5_25 120.6(12) . . ?
C1_25 C6_25 C5_25 119.9(9) . . ?
N1_7 C7_25 C1_25 121.5(16) . . ?
C6_26 C1_26 C2_26 121.1(8) . . ?
C6_26 C1_26 C7_26 120.9(10) . . ?
C2_26 C1_26 C7_26 117.5(10) . . ?
O8_26 C2_26 C1_26 118.5(10) . . ?
O8_26 C2_26 C3_26 121.6(11) . . ?
C1_26 C2_26 C3_26 119.9(9) . . ?
C4_26 C3_26 C2_26 117.4(9) . . ?
C4_26 C3_26 C51 124.4(12) . . ?
C2_26 C3_26 C51 118.2(12) . . ?
C5_26 C4_26 C3_26 123.6(10) . . ?
C4_26 C5_26 C6_26 119.2(9) . . ?
C4_26 C5_26 C53 119.5(13) . . ?
C6_26 C5_26 C53 120.6(13) . . ?
O9_26 C6_26 C1_26 119.1(9) . . ?
O9_26 C6_26 C5_26 121.6(10) . . ?
C1_26 C6_26 C5_26 118.7(8) . . ?
N2_3 C7_26 C1_26 116.7(14) . . ?
C6_27 C1_27 C2_27 120.3(9) . . ?
C6_27 C1_27 C7_27 121.2(10) . . ?
C2_27 C1_27 C7_27 118.5(10) . . ?
O8_27 C2_27 C1_27 118.6(11) . . ?
O8_27 C2_27 C3_27 121.0(11) . . ?
C1_27 C2_27 C3_27 120.2(9) . . ?
C4_27 C3_27 C2_27 118.3(9) . . ?
C4_27 C3_27 C57 125.4(11) . . ?
C2_27 C3_27 C57 116.1(11) . . ?
C3_27 C4_27 C5_27 122.2(10) . . ?
C4_27 C5_27 C6_27 119.7(9) . . ?
C4_27 C5_27 C51 118.1(12) . . ?
C6_27 C5_27 C51 120.5(12) . . ?
O9_27 C6_27 C1_27 119.5(10) . . ?
O9_27 C6_27 C5_27 121.2(10) . . ?
C1_27 C6_27 C5_27 119.1(9) . . ?
N1_1 C7_27 C1_27 119.1(15) . . ?
C6_28 C1_28 C2_28 120.8(9) . . ?
C6_28 C1_28 C7_28 120.1(12) . . ?
C2_28 C1_28 C7_28 119.1(11) . . ?
O8_28 C2_28 C1_28 117.5(11) . . ?
O8_28 C2_28 C3_28 121.6(12) . . ?
C1_28 C2_28 C3_28 120.9(9) . . ?
C4_28 C3_28 C2_28 117.3(9) . . ?
C4_28 C3_28 C55 125.5(12) . . ?
C2_28 C3_28 C55 117.1(12) . . ?
C3_28 C4_28 C5_28 122.3(10) . . ?
C4_28 C5_28 C6_28 120.6(9) . . ?
C4_28 C5_28 C57 123.2(11) . . ?
C6_28 C5_28 C57 115.6(12) . . ?
O9_28 C6_28 C1_28 119.8(10) . . ?
O9_28 C6_28 C5_28 122.1(11) . . ?
C1_28 C6_28 C5_28 117.9(9) . . ?
N2_6 C7_28 C1_28 125(2) . . ?
C6_29 C1_29 C2_29 119.9(9) . . ?
C6_29 C1_29 C7_29 120.6(10) . . ?
C2_29 C1_29 C7_29 119.2(10) . . ?
O8_29 C2_29 C3_29 124.4(11) . . ?
O8_29 C2_29 C1_29 117.2(10) . . ?
C3_29 C2_29 C1_29 118.2(9) . . ?
C4_29 C3_29 C2_29 121.1(9) . . ?
C4_29 C3_29 C61 124.4(13) . . ?
C2_29 C3_29 C61 114.0(13) . . ?
C3_29 C4_29 C5_29 121.8(10) . . ?
C4_29 C5_29 C6_29 117.2(9) . . ?
C4_29 C5_29 C59 120.0(13) . . ?
C6_29 C5_29 C59 122.8(12) . . ?
O9_29 C6_29 C1_29 120.1(11) . . ?
O9_29 C6_29 C5_29 118.2(11) . . ?
C1_29 C6_29 C5_29 121.7(9) . . ?
N1_2 C7_29 C1_29 114.1(13) . . ?
C2_30 C1_30 C6_30 121.4(9) . . ?
C2_30 C1_30 C7_30 119.8(10) . . ?
C6_30 C1_30 C7_30 118.7(10) . . ?
O8_30 C2_30 C1_30 119.7(10) . . ?
O8_30 C2_30 C3_30 120.5(10) . . ?
C1_30 C2_30 C3_30 119.5(9) . . ?
C4_30 C3_30 C2_30 118.1(9) . . ?
C4_30 C3_30 C61 123.7(12) . . ?
C2_30 C3_30 C61 118.2(12) . . ?
C3_30 C4_30 C5_30 123.8(10) . . ?
C4_30 C5_30 C6_30 118.8(9) . . ?
C4_30 C5_30 C63 119.5(12) . . ?
C6_30 C5_30 C63 121.1(12) . . ?
O9_30 C6_30 C1_30 119.5(10) . . ?
O9_30 C6_30 C5_30 122.2(11) . . ?
C1_30 C6_30 C5_30 118.3(9) . . ?
N1_6 C7_30 C1_30 120.6(15) . . ?
C6_31 C1_31 C2_31 121.4(9) . . ?
C6_31 C1_31 C7_31 119.0(10) . . ?
C2_31 C1_31 C7_31 119.7(10) . . ?
O8_31 C2_31 C1_31 118.6(11) . . ?
O8_31 C2_31 C3_31 122.4(11) . . ?
C1_31 C2_31 C3_31 119.0(9) . . ?
C4_31 C3_31 C2_31 118.0(9) . . ?
C4_31 C3_31 C63 125.4(13) . . ?
C2_31 C3_31 C63 116.5(13) . . ?
C5_31 C4_31 C3_31 123.4(10) . . ?
C4_31 C5_31 C6_31 118.6(9) . . ?
C4_31 C5_31 C65 117.6(12) . . ?
C6_31 C5_31 C65 122.8(13) . . ?
O9_31 C6_31 C1_31 118.1(10) . . ?
O9_31 C6_31 C5_31 122.5(11) . . ?
C1_31 C6_31 C5_31 119.4(9) . . ?
N2_7 C7_31 C1_31 120.8(15) . . ?
C6_32 C1_32 C2_32 119.8(9) . . ?
C6_32 C1_32 C7_32 120.5(11) . . ?
C2_32 C1_32 C7_32 119.5(11) . . ?
O8_32 C2_32 C1_32 120.0(11) . . ?
O8_32 C2_32 C3_32 119.7(11) . . ?
C1_32 C2_32 C3_32 120.2(9) . . ?
C4_32 C3_32 C2_32 118.3(9) . . ?
C4_32 C3_32 C65 121.6(12) . . ?
C2_32 C3_32 C65 119.9(12) . . ?
C5_32 C4_32 C3_32 122.8(10) . . ?
C59 C5_32 C4_32 117.7(15) . . ?
C59 C5_32 C6_32 122.7(15) . . ?
C4_32 C5_32 C6_32 118.5(10) . . ?
O9_32 C6_32 C1_32 118.8(11) . . ?
O9_32 C6_32 C5_32 121.1(12) . . ?
C1_32 C6_32 C5_32 120.0(9) . . ?
N2_4 C7_32 C1_32 119.1(15) . . ?
C6_33 C1_33 C2_33 119.2(9) . . ?
C6_33 C1_33 C7_33 121.3(11) . . ?
C2_33 C1_33 C7_33 119.4(11) . . ?
O8_33 C2_33 C3_33 120.5(11) . . ?
O8_33 C2_33 C1_33 118.1(10) . . ?
C3_33 C2_33 C1_33 121.4(9) . . ?
C4_33 C3_33 C2_33 118.1(9) . . ?
C4_33 C3_33 C13 121.0(13) . . ?
C2_33 C3_33 C13 120.2(13) . . ?
C5_33 C4_33 C3_33 121.2(10) . . ?
C4_33 C5_33 C6_33 120.5(9) . . ?
C4_33 C5_33 C11 123.2(11) . . ?
C6_33 C5_33 C11 116.2(11) . . ?
O9_33 C6_33 C1_33 122.1(11) . . ?
O9_33 C6_33 C5_33 118.3(12) . . ?
C1_33 C6_33 C5_33 119.5(9) . . ?
N1_10 C7_33 C1_33 115.4(18) . . ?
C6_34 C1_34 C2_34 122.3(8) . . ?
C6_34 C1_34 C7_34 119.9(9) . . ?
C2_34 C1_34 C7_34 117.7(9) . . ?
O8_34 C2_34 C3_34 121.7(10) . . ?
O8_34 C2_34 C1_34 119.4(9) . . ?
C3_34 C2_34 C1_34 118.6(8) . . ?
C11 C3_34 C4_34 122.9(11) . . ?
C11 C3_34 C2_34 118.7(10) . . ?
C4_34 C3_34 C2_34 118.0(9) . . ?
C3_34 C4_34 C5_34 124.2(9) . . ?
C4_34 C5_34 C6_34 118.3(9) . . ?
C4_34 C5_34 C15 124.8(10) . . ?
C6_34 C5_34 C15 116.9(9) . . ?
O9_34 C6_34 C1_34 120.3(10) . . ?
O9_34 C6_34 C5_34 121.3(11) . . ?
C1_34 C6_34 C5_34 118.2(9) . . ?
N2_16 C7_34 C1_34 113.4(12) . . ?
C6_35 C1_35 C2_35 121.3(8) . . ?
C6_35 C1_35 C7_35 118.9(9) . . ?
C2_35 C1_35 C7_35 119.8(9) . . ?
O8_35 C2_35 C1_35 118.2(10) . . ?
O8_35 C2_35 C3_35 122.7(10) . . ?
C1_35 C2_35 C3_35 119.1(8) . . ?
C4_35 C3_35 C2_35 119.1(9) . . ?
C4_35 C3_35 C15 124.1(10) . . ?
C2_35 C3_35 C15 116.7(10) . . ?
C5_35 C4_35 C3_35 122.8(9) . . ?
C4_35 C5_35 C6_35 118.2(8) . . ?
C4_35 C5_35 C17 124.1(11) . . ?
C6_35 C5_35 C17 116.9(11) . . ?
O9_35 C6_35 C1_35 118.6(9) . . ?
O9_35 C6_35 C5_35 121.8(10) . . ?
C1_35 C6_35 C5_35 119.5(9) . . ?
N1_14 C7_35 C1_35 121.5(13) . . ?
C2_36 C1_36 C6_36 119.8(9) . . ?
C2_36 C1_36 C7_36 119.3(10) . . ?
C6_36 C1_36 C7_36 120.9(10) . . ?
O8_36 C2_36 C1_36 117.6(10) . . ?
O8_36 C2_36 C3_36 121.8(10) . . ?
C1_36 C2_36 C3_36 120.2(9) . . ?
C4_36 C3_36 C2_36 119.0(9) . . ?
C4_36 C3_36 C17 122.3(12) . . ?
C2_36 C3_36 C17 118.5(11) . . ?
C5_36 C4_36 C3_36 122.0(10) . . ?
C4_36 C5_36 C6_36 118.4(9) . . ?
C4_36 C5_36 C13 124.5(13) . . ?
C6_36 C5_36 C13 116.7(12) . . ?
O9_36 C6_36 C1_36 120.2(10) . . ?
O9_36 C6_36 C5_36 119.1(11) . . ?
C1_36 C6_36 C5_36 120.5(9) . . ?
N2_11 C7_36 C1_36 119.1(14) . . ?
C6_37 C1_37 C2_37 121.0(8) . . ?
C6_37 C1_37 C7_37 119.9(9) . . ?
C2_37 C1_37 C7_37 119.1(9) . . ?
O8_37 C2_37 C1_37 119.4(9) . . ?
O8_37 C2_37 C3_37 121.4(9) . . ?
C1_37 C2_37 C3_37 118.9(8) . . ?
C4_37 C3_37 C2_37 119.0(8) . . ?
C4_37 C3_37 C39 123.4(11) . . ?
C2_37 C3_37 C39 117.5(10) . . ?
C5_37 C4_37 C3_37 122.7(9) . . ?
C4_37 C5_37 C6_37 118.4(8) . . ?
C4_37 C5_37 C37 117.8(10) . . ?
C6_37 C5_37 C37 123.2(10) . . ?
O9_37 C6_37 C1_37 119.7(9) . . ?
O9_37 C6_37 C5_37 120.5(9) . . ?
C1_37 C6_37 C5_37 119.8(8) . . ?
N1_16 C7_37 C1_37 116.4(13) . . ?
C6_38 C1_38 C2_38 122.2(8) . . ?
C6_38 C1_38 C7_38 119.2(9) . . ?
C2_38 C1_38 C7_38 118.4(9) . . ?
O8_38 C2_38 C1_38 120.2(9) . . ?
O8_38 C2_38 C3_38 120.9(10) . . ?
C1_38 C2_38 C3_38 118.7(9) . . ?
C4_38 C3_38 C2_38 118.0(9) . . ?
C4_38 C3_38 C19 123.5(13) . . ?
C2_38 C3_38 C19 118.2(13) . . ?
C5_38 C4_38 C3_38 124.1(10) . . ?
C4_38 C5_38 C6_38 118.5(9) . . ?
C4_38 C5_38 C25 115.8(13) . . ?
C6_38 C5_38 C25 125.1(13) . . ?
O9_38 C6_38 C5_38 124.1(10) . . ?
O9_38 C6_38 C1_38 117.5(9) . . ?
C5_38 C6_38 C1_38 118.3(8) . . ?
N2_13 C7_38 C1_38 119.0(12) . . ?
C6_39 C1_39 C2_39 120.6(9) . . ?
C6_39 C1_39 C7_39 119.2(10) . . ?
C2_39 C1_39 C7_39 120.2(10) . . ?
O8_39 C2_39 C3_39 122.6(10) . . ?
O8_39 C2_39 C1_39 117.4(10) . . ?
C3_39 C2_39 C1_39 120.0(9) . . ?
C25 C3_39 C4_39 116.7(14) . . ?
C25 C3_39 C2_39 125.1(14) . . ?
C4_39 C3_39 C2_39 118.2(9) . . ?
C5_39 C4_39 C3_39 123.2(9) . . ?
C4_39 C5_39 C6_39 118.8(9) . . ?
C4_39 C5_39 C23 120.5(12) . . ?
C6_39 C5_39 C23 120.5(12) . . ?
O9_39 C6_39 C1_39 117.6(10) . . ?
O9_39 C6_39 C5_39 123.2(11) . . ?
C1_39 C6_39 C5_39 119.2(9) . . ?
N1_9 C7_39 C1_39 120.2(14) . . ?
C6_40 C1_40 C2_40 120.7(9) . . ?
C6_40 C1_40 C7_40 120.1(11) . . ?
C2_40 C1_40 C7_40 119.1(11) . . ?
O8_40 C2_40 C1_40 120.5(11) . . ?
O8_40 C2_40 C3_40 120.1(11) . . ?
C1_40 C2_40 C3_40 119.3(9) . . ?
C4_40 C3_40 C2_40 118.5(9) . . ?
C4_40 C3_40 C23 121.9(13) . . ?
C2_40 C3_40 C23 119.4(13) . . ?
C5_40 C4_40 C3_40 123.3(10) . . ?
C4_40 C5_40 C6_40 118.2(9) . . ?
C4_40 C5_40 C21 120.6(11) . . ?
C6_40 C5_40 C21 121.2(11) . . ?
O9_40 C6_40 C1_40 119.7(10) . . ?
O9_40 C6_40 C5_40 120.4(10) . . ?
C1_40 C6_40 C5_40 119.9(9) . . ?
N2_12 C7_40 C1_40 123.7(17) . . ?
C2_41 C1_41 C6_41 121.7(8) . . ?
C2_41 C1_41 C7_41 121.0(10) . . ?
C6_41 C1_41 C7_41 117.2(10) . . ?
O8_41 C2_41 C1_41 121.7(10) . . ?
O8_41 C2_41 C3_41 119.3(10) . . ?
C1_41 C2_41 C3_41 119.0(8) . . ?
C4_41 C3_41 C2_41 118.4(9) . . ?
C4_41 C3_41 C19 117.0(13) . . ?
C2_41 C3_41 C19 123.3(13) . . ?
C3_41 C4_41 C5_41 123.5(10) . . ?
C4_41 C5_41 C6_41 118.7(9) . . ?
C4_41 C5_41 C21 119.3(11) . . ?
C6_41 C5_41 C21 121.8(11) . . ?
O9_41 C6_41 C1_41 122.4(9) . . ?
O9_41 C6_41 C5_41 118.6(9) . . ?
C1_41 C6_41 C5_41 118.7(9) . . ?
N1_15 C7_41 C1_41 122.1(15) . . ?
C2_42 C1_42 C6_42 120.4(9) . . ?
C2_42 C1_42 C7_42 119.3(10) . . ?
C6_42 C1_42 C7_42 120.3(10) . . ?
O8_42 C2_42 C1_42 120.6(10) . . ?
O8_42 C2_42 C3_42 118.9(11) . . ?
C1_42 C2_42 C3_42 120.4(9) . . ?
C4_42 C3_42 C2_42 117.5(9) . . ?
C4_42 C3_42 C27 121.0(12) . . ?
C2_42 C3_42 C27 121.1(12) . . ?
C3_42 C4_42 C5_42 123.1(10) . . ?
C4_42 C5_42 C6_42 119.6(9) . . ?
C4_42 C5_42 C33 117.8(13) . . ?
C6_42 C5_42 C33 122.5(13) . . ?
O9_42 C6_42 C5_42 121.1(11) . . ?
O9_42 C6_42 C1_42 119.9(10) . . ?
C5_42 C6_42 C1_42 118.8(9) . . ?
N1_13 C7_42 C1_42 121.4(15) . . ?
C6_43 C1_43 C2_43 119.9(9) . . ?
C6_43 C1_43 C7_43 120.7(11) . . ?
C2_43 C1_43 C7_43 119.3(11) . . ?
O8_43 C2_43 C1_43 119.9(10) . . ?
O8_43 C2_43 C3_43 119.9(11) . . ?
C1_43 C2_43 C3_43 120.2(9) . . ?
C4_43 C3_43 C2_43 118.4(9) . . ?
C4_43 C3_43 C33 121.7(13) . . ?
C2_43 C3_43 C33 119.9(13) . . ?
C3_43 C4_43 C5_43 122.3(10) . . ?
C4_43 C5_43 C6_43 119.3(9) . . ?
C4_43 C5_43 C31 119.0(14) . . ?
C6_43 C5_43 C31 120.8(14) . . ?
O9_43 C6_43 C1_43 116.9(10) . . ?
O9_43 C6_43 C5_43 122.9(11) . . ?
C1_43 C6_43 C5_43 119.6(9) . . ?
N2_15 C7_43 C1_43 119.1(16) . . ?
C2_44 C1_44 C6_44 121.7(9) . . ?
C2_44 C1_44 C7_44 119.1(10) . . ?
C6_44 C1_44 C7_44 119.2(9) . . ?
O8_44 C2_44 C1_44 120.9(10) . . ?
O8_44 C2_44 C3_44 119.6(10) . . ?
C1_44 C2_44 C3_44 119.4(9) . . ?
C4_44 C3_44 C2_44 118.1(9) . . ?
C4_44 C3_44 C31 114.2(15) . . ?
C2_44 C3_44 C31 127.5(15) . . ?
C3_44 C4_44 C5_44 123.2(10) . . ?
C4_44 C5_44 C6_44 119.7(9) . . ?
C4_44 C5_44 C29 121.4(13) . . ?
C6_44 C5_44 C29 118.2(12) . . ?
O9_44 C6_44 C1_44 118.7(10) . . ?
O9_44 C6_44 C5_44 123.5(11) . . ?
C1_44 C6_44 C5_44 117.7(9) . . ?
N2_10 C7_44 C1_44 120.2(16) . . ?
C2_45 C1_45 C6_45 121.8(9) . . ?
C2_45 C1_45 C7_45 121.7(10) . . ?
C6_45 C1_45 C7_45 116.1(10) . . ?
O8_45 C2_45 C1_45 119.1(10) . . ?
O8_45 C2_45 C3_45 122.4(11) . . ?
C1_45 C2_45 C3_45 118.3(9) . . ?
C27 C3_45 C4_45 123.3(12) . . ?
C27 C3_45 C2_45 116.8(12) . . ?
C4_45 C3_45 C2_45 119.3(9) . . ?
C5_45 C4_45 C3_45 123.2(10) . . ?
C4_45 C5_45 C6_45 118.0(9) . . ?
C4_45 C5_45 C29 122.7(12) . . ?
C6_45 C5_45 C29 118.9(12) . . ?
O9_45 C6_45 C1_45 118.4(10) . . ?
O9_45 C6_45 C5_45 122.2(11) . . ?
C1_45 C6_45 C5_45 119.4(9) . . ?
N1_11 C7_45 C1_45 128.4(17) . . ?
C6_46 C1_46 C2_46 121.0(8) . . ?
C6_46 C1_46 C7_46 119.1(9) . . ?
C2_46 C1_46 C7_46 119.9(9) . . ?
O8_46 C2_46 C1_46 119.3(8) . . ?
O8_46 C2_46 C3_46 121.6(9) . . ?
C1_46 C2_46 C3_46 119.1(8) . . ?
C4_46 C3_46 C2_46 119.2(9) . . ?
C4_46 C3_46 C39 120.5(11) . . ?
C2_46 C3_46 C39 119.9(11) . . ?
C5_46 C4_46 C3_46 122.5(9) . . ?
C4_46 C5_46 C6_46 118.1(8) . . ?
C4_46 C5_46 C41 119.3(10) . . ?
C6_46 C5_46 C41 122.5(10) . . ?
O9_46 C6_46 C1_46 120.2(9) . . ?
O9_46 C6_46 C5_46 119.6(9) . . ?
C1_46 C6_46 C5_46 120.1(8) . . ?
N2_14 C7_46 C1_46 121.9(12) . . ?
C2_47 C1_47 C6_47 119.4(8) . . ?
C2_47 C1_47 C7_47 120.3(9) . . ?
C6_47 C1_47 C7_47 120.2(10) . . ?
O8_47 C2_47 C1_47 118.4(10) . . ?
O8_47 C2_47 C3_47 121.8(10) . . ?
C1_47 C2_47 C3_47 119.8(9) . . ?
C4_47 C3_47 C2_47 120.0(9) . . ?
C4_47 C3_47 C35 127.2(11) . . ?
C2_47 C3_47 C35 112.7(11) . . ?
C3_47 C4_47 C5_47 120.5(9) . . ?
C4_47 C5_47 C6_47 120.3(9) . . ?
C4_47 C5_47 C41 116.9(10) . . ?
C6_47 C5_47 C41 122.8(10) . . ?
O9_47 C6_47 C5_47 122.1(10) . . ?
O9_47 C6_47 C1_47 117.8(10) . . ?
C5_47 C6_47 C1_47 120.0(8) . . ?
N2_9 C7_47 C1_47 120.6(14) . . ?
C2_48 C1_48 C6_48 120.4(8) . . ?
C2_48 C1_48 C7_48 120.1(9) . . ?
C6_48 C1_48 C7_48 119.4(9) . . ?
O8_48 C2_48 C1_48 119.5(10) . . ?
O8_48 C2_48 C3_48 119.7(10) . . ?
C1_48 C2_48 C3_48 120.7(9) . . ?
C4_48 C3_48 C2_48 117.7(9) . . ?
C4_48 C3_48 C37 120.1(12) . . ?
C2_48 C3_48 C37 122.2(11) . . ?
C5_48 C4_48 C3_48 122.7(10) . . ?
C4_48 C5_48 C6_48 119.2(9) . . ?
C4_48 C5_48 C35 123.0(12) . . ?
C6_48 C5_48 C35 117.6(12) . . ?
O9_48 C6_48 C5_48 120.9(10) . . ?
O9_48 C6_48 C1_48 119.9(10) . . ?
C5_48 C6_48 C1_48 119.2(9) . . ?
N1_12 C7_48 C1_48 120.5(14) . . ?

_refine_diff_density_max         1.624
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.217


