# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

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

data_cage_G1R
_database_code_depnum_ccdc_archive 'CCDC 2242757'
loop_
_audit_author_name
_audit_author_address
'Wenyao Zhang' nwu
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_audit_creation_date             2021-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'6(O4 P), 2(O3.37 P1), 8(C63 H48 N18 O12), 12(C16 H36 N), 9(C16 N), 6(C2 N), 2(C12 N1 O3), 1.25(O1)'
_chemical_formula_sum            'C876 H816 N173 O134 P8'
_chemical_formula_weight         16158.73
_chemical_melting_point          ?
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   39.1474(5)
_cell_length_b                   39.1474(5)
_cell_length_c                   111.4756(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     147950(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9646
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65.57
_cell_measurement_theta_min      2.72
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.861
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1197 before and 0.0748 after correction.
The Ratio of minimum to maximum transmission is 0.7937.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellow
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             50850
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   0.7528
_exptl_transmission_factor_min   0.5975
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       131
_diffrn_reflns_limit_l_min       -132
_diffrn_reflns_number            521084
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.607
_diffrn_reflns_theta_max         66.607
_diffrn_reflns_theta_min         2.257
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24312
_reflns_number_total             29003
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.487
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1756
_refine_ls_number_reflns         29003
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.1142
_refine_ls_restrained_S_all      1.493
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3417
_refine_ls_wR_factor_ref         0.3557
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O23-C148
 1.42 with sigma of 0.02
 C148-C146
 1.54 with sigma of 0.02
 C146-N31 = N31-C145 = N26-C113
 1.47 with sigma of 0.02
 C130-C131 = C131-C132 = C113-C114 = C114-C115
 1.54 with sigma of 0.02
 P2-O6 \\sim P2-O6A
 with sigma of 0.02
3. Rigid bond restraints
 N31, C146, C148, C147, C145, O23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N26, C105, C113, C110, C111, C113, C122, C123, C131, C132
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(N31) \\sim Ueq, Uanis(C146) \\sim Ueq, Uanis(C148) \\sim Ueq, Uanis(C147)
\\sim Ueq, Uanis(C145) \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(C130) \\sim Ueq,
Uanis(C131) \\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(C113) \\sim Ueq,
Uanis(C114) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O23) = Uanis(C148) = Uanis(C146) = Uanis(C147) = Uanis(C145) = Uanis(N31)
= Uanis(C113) = Uanis(C131) = Uanis(C132) = Uanis(C113) = Uanis(C114)
5. Others
 Sof(O6A)=1-FVAR(1)
 Sof(O6)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C85(H85A,H85B), C89(H89A,H89B), C86(H86A,H86B), C93(H93A,H93B), C97(H97A,
 H97B), C98(H98A,H98B), C90(H90A,H90B), C87(H87A,H87B), C91(H91A,H91B),
 C94(H94A,H94B), C129(H12A,H12B), C119(H11A,H11B), C95(H95A,H95B), C118(H11C,
 H11D), C117(H11E,H11F), C121(H12C,H12D), C125(H12E,H12F), C130(H13A,H13B),
 C127(H12J,H12K), C126(H12L,H12M), C122(H12N,H12O), C131(H13C,H13D), C99(H99A,
 H99B), C123(H12S,H12T)
6.b Aromatic/amide H refined with riding coordinates:
 N20(H20), N21(H21), N2(H2), N15(H15), N5(H5), N10(H10), N11(H11), N22(H22),
 N3(H3), N4(H4), N23(H23), N17(H17), N18(H18), N16(H16), C26(H26), N13(H13),
 N12(H12), C49(H49), C69(H69), C70(H70), C17(H17A), C29(H29), C50(H50),
 C47(H47), C30(H30), C27(H27), C21(H21A), C67(H67), C66(H66), C3(H3A),
 C18(H18A), C6(H6), C46(H46), C60(H60), C20(H20A), C84(H84), C81(H81), C80(H80),
  C73(H73), C4(H4A), C76(H76), C7(H7), C56(H56), C13(H13H), C33(H33), C75(H75),
 C74(H74), C61(H61), C10(H10D), C55(H55), C83(H83), C40(H40), C12(H12X),
 C64(H64), C11(H11G), C44(H44), C36(H36), C54(H54), C53(H53), C34(H34),
 C35(H35), C63(H63), C43(H43), C41(H41)
6.c Idealised Me refined as rotating group:
 C92(H92A,H92B,H92C), C88(H88A,H88B,H88C), C96(H96A,H96B,H96C), C120(H12G,H12H,
 H12I), C128(H12P,H12Q,H12R), C132(H13E,H13F,H13G), C100(H10A,H10B,H10C),
 C124(H12U,H12V,H12W)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
P1 P 0.75790(2) 0.14594(2) 0.52580(2) 0.05558(12) Uani 1 1 d . . . A 1
P2 P 0.666667 0.333333 0.40232(2) 0.0664(2) Uani 1 3 d DS T P B 1
O1 O 0.77497(4) 0.13317(4) 0.51540(2) 0.0610(3) Uani 1 1 d . . . A 1
O3 O 0.72262(4) 0.10872(4) 0.53132(2) 0.0626(4) Uani 1 1 d . . . A 1
O2 O 0.79011(4) 0.16663(4) 0.53546(2) 0.0655(4) Uani 1 1 d . . . A 1
O4 O 0.74420(4) 0.17410(4) 0.52126(2) 0.0652(4) Uani 1 1 d . . . A 1
N20 N 0.82601(5) 0.56310(4) 0.49437(2) 0.0592(4) Uani 1 1 d . . . C 1
H20 H 0.836818 0.571557 0.501464 0.071 Uiso 1 1 calc R . . C 1
O19 O 0.80528(6) 0.58089(5) 0.47738(2) 0.0889(5) Uani 1 1 d . . . D 1
O8 O 0.99522(5) 0.66778(6) 0.50110(2) 0.0915(5) Uani 1 1 d . . . E 1
O11 O 0.67252(6) 0.21770(5) 0.43050(2) 0.0848(5) Uani 1 1 d . . . F 1
N8 N 0.77176(6) 0.33208(5) 0.47991(2) 0.0712(5) Uani 1 1 d . . . G 1
N21 N 0.82748(5) 0.62176(5) 0.49377(2) 0.0632(4) Uani 1 1 d . . . H 1
H21 H 0.835951 0.623736 0.501188 0.076 Uiso 1 1 calc R . . H 1
N2 N 0.84370(5) 0.51002(5) 0.52974(2) 0.0666(4) Uani 1 1 d . . . I 1
H2 H 0.841680 0.531281 0.530611 0.080 Uiso 1 1 calc R . . I 1
N15 N 0.79752(5) 0.25754(5) 0.52772(2) 0.0643(4) Uani 1 1 d . . . J 1
H15 H 0.789309 0.232956 0.525635 0.077 Uiso 1 1 calc R . . J 1
N5 N 0.94378(5) 0.67658(5) 0.50668(2) 0.0657(4) Uani 1 1 d . . . K 1
H5 H 0.921482 0.665898 0.510718 0.079 Uiso 1 1 calc R . . K 1
O20 O 0.77376(5) 0.69200(5) 0.51516(2) 0.0973(5) Uani 1 1 d . . . L 1
N10 N 0.69604(5) 0.28354(5) 0.42720(2) 0.0621(4) Uani 1 1 d . . . M 1
H10 H 0.697303 0.300564 0.421810 0.074 Uiso 1 1 calc R . . M 1
N11 N 0.66261(5) 0.23961(5) 0.41241(2) 0.0696(5) Uani 1 1 d . . . N 1
H11 H 0.664594 0.260338 0.408677 0.083 Uiso 1 1 calc R . . N 1
N22 N 0.81586(5) 0.66976(5) 0.50966(2) 0.0708(4) Uani 1 1 d . . . O 1
H22 H 0.828756 0.658304 0.512380 0.085 Uiso 1 1 calc R . . O 1
N3 N 0.90775(5) 0.55400(5) 0.52543(2) 0.0697(5) Uani 1 1 d . . . P 1
H3 H 0.899674 0.571263 0.525981 0.084 Uiso 1 1 calc R . . P 1
N4 N 0.95272(5) 0.62903(5) 0.51578(2) 0.0705(5) Uani 1 1 d . . . Q 1
H4 H 0.931167 0.623622 0.519754 0.085 Uiso 1 1 calc R . . Q 1
N9 N 0.79865(6) 0.38815(5) 0.49264(2) 0.0711(5) Uani 1 1 d . . . R 1
N23 N 0.80057(5) 0.67046(6) 0.52948(2) 0.0780(5) Uani 1 1 d . . . . .
H23 H 0.813128 0.657272 0.530479 0.094 Uiso 1 1 calc R . . . .
N7 N 0.77911(6) 0.39282(5) 0.47280(2) 0.0695(5) Uani 1 1 d . . . . .
O16 O 0.71740(7) 0.14014(8) 0.57335(2) 0.1109(8) Uani 1 1 d . . . . .
O7 O 0.88645(5) 0.48795(5) 0.52521(2) 0.0999(6) Uani 1 1 d . . . . .
O15 O 0.82765(8) 0.30212(5) 0.54275(2) 0.1157(7) Uani 1 1 d . . . . .
N17 N 0.76336(6) 0.16520(6) 0.55856(2) 0.0761(5) Uani 1 1 d . . . . .
H17 H 0.769777 0.161263 0.551337 0.091 Uiso 1 1 calc R . . . .
N18 N 0.70762(6) 0.10677(7) 0.55549(2) 0.0808(6) Uani 1 1 d . . . . .
H18 H 0.718486 0.108295 0.548451 0.097 Uiso 1 1 calc R . . . .
N1 N 0.66721(6) 0.36847(6) 0.53619(3) 0.0908(7) Uani 1 1 d . . . . .
N16 N 0.80170(6) 0.23598(5) 0.54621(2) 0.0819(6) Uani 1 1 d . . . . .
H16 H 0.790306 0.212909 0.542594 0.098 Uiso 1 1 calc R . . . .
O12 O 0.54279(6) 0.18307(6) 0.38869(2) 0.1148(7) Uani 1 1 d . . . . .
C48 C 0.79635(6) 0.28244(6) 0.51887(2) 0.0625(5) Uani 1 1 d . . . . .
C71 C 0.81869(6) 0.58835(6) 0.48769(2) 0.0646(5) Uani 1 1 d . . . . .
C31 C 0.67684(6) 0.24485(6) 0.42389(2) 0.0651(5) Uani 1 1 d . . . . .
C68 C 0.81802(6) 0.52539(5) 0.49102(2) 0.0599(5) Uani 1 1 d . . . . .
C25 C 0.75023(6) 0.33564(6) 0.45997(2) 0.0642(5) Uani 1 1 d . . . . .
C22 C 0.76816(6) 0.35461(6) 0.47150(2) 0.0662(5) Uani 1 1 d . . . . .
C28 C 0.71396(5) 0.29904(5) 0.43828(2) 0.0589(5) Uani 1 1 d . . . . .
C26 C 0.74387(7) 0.35656(6) 0.45093(2) 0.0737(6) Uani 1 1 d . . . . .
H26 H 0.751926 0.383572 0.452146 0.088 Uiso 1 1 calc R . . . .
C16 C 0.95346(6) 0.71014(6) 0.50013(2) 0.0663(6) Uani 1 1 d . . . . .
C5 C 0.80974(6) 0.47381(6) 0.53149(2) 0.0658(5) Uani 1 1 d . . . . .
C23 C 0.78758(7) 0.35067(6) 0.49038(2) 0.0682(5) Uani 1 1 d . . . . .
N13 N 0.56549(7) 0.24927(7) 0.39068(2) 0.0979(7) Uani 1 1 d . . . . .
H13 H 0.586762 0.271917 0.392318 0.117 Uiso 1 1 calc R . . . .
C8 C 0.88032(6) 0.51553(6) 0.52676(2) 0.0712(6) Uani 1 1 d . . . . .
N12 N 0.60583(7) 0.22445(6) 0.39507(2) 0.0974(6) Uani 1 1 d . . . . .
H12 H 0.623680 0.249431 0.396108 0.117 Uiso 1 1 calc R . . . .
C24 C 0.79354(6) 0.40815(6) 0.48372(2) 0.0675(5) Uani 1 1 d . . . . .
C65 C 0.80318(6) 0.44863(6) 0.48609(2) 0.0665(5) Uani 1 1 d . . . . .
C49 C 0.81045(6) 0.32282(6) 0.52037(2) 0.0677(5) Uani 1 1 d . . . . .
H49 H 0.822040 0.335326 0.527761 0.081 Uiso 1 1 calc R . . . .
C45 C 0.79133(6) 0.32725(6) 0.50004(2) 0.0675(5) Uani 1 1 d . . . . .
C69 C 0.80739(7) 0.50970(6) 0.47947(2) 0.0696(6) Uani 1 1 d . . . . .
H69 H 0.805526 0.525118 0.473197 0.084 Uiso 1 1 calc R . . . .
C70 C 0.79962(7) 0.47187(6) 0.47717(2) 0.0718(6) Uani 1 1 d . . . . .
H70 H 0.791638 0.461292 0.469336 0.086 Uiso 1 1 calc R . . . .
C17 C 0.99132(7) 0.73728(8) 0.49600(2) 0.0782(7) Uani 1 1 d . . . . .
H17A H 1.012535 0.732550 0.497421 0.094 Uiso 1 1 calc R . . . .
C29 C 0.72009(6) 0.27779(6) 0.44724(2) 0.0677(5) Uani 1 1 d . . . . .
H29 H 0.711856 0.250722 0.446054 0.081 Uiso 1 1 calc R . . . .
C15 C 0.96617(6) 0.65834(7) 0.50743(2) 0.0702(6) Uani 1 1 d . . . . .
C50 C 0.80745(7) 0.34414(6) 0.51116(2) 0.0714(6) Uani 1 1 d . . . . .
H50 H 0.816640 0.371406 0.512340 0.086 Uiso 1 1 calc R . . . .
C77 C 0.81801(6) 0.67746(6) 0.49725(2) 0.0700(5) Uani 1 1 d . . . . .
C79 C 0.78799(6) 0.68097(7) 0.53988(2) 0.0767(6) Uani 1 1 d . . . . .
C47 C 0.78001(7) 0.26533(6) 0.50797(2) 0.0750(6) Uani 1 1 d . . . . .
H47 H 0.770298 0.237930 0.506871 0.090 Uiso 1 1 calc R . . . .
C30 C 0.73819(7) 0.29623(6) 0.45786(2) 0.0721(6) Uani 1 1 d . . . . .
H30 H 0.742499 0.281579 0.463865 0.086 Uiso 1 1 calc R . . . .
C27 C 0.72621(7) 0.33873(6) 0.44034(2) 0.0713(6) Uani 1 1 d . . . . .
H27 H 0.722222 0.353553 0.434317 0.086 Uiso 1 1 calc R . . . .
C21 C 0.92279(6) 0.71812(7) 0.49779(2) 0.0718(6) Uani 1 1 d . . . . .
H21A H 0.896838 0.700038 0.500455 0.086 Uiso 1 1 calc R . . . .
C51 C 0.81016(8) 0.26785(7) 0.53924(2) 0.0803(6) Uani 1 1 d . . . . .
C58 C 0.72842(8) 0.13768(8) 0.56325(2) 0.0834(7) Uani 1 1 d . . . . .
C78 C 0.79531(6) 0.67866(7) 0.51784(2) 0.0786(6) Uani 1 1 d . . . . .
C1 C 0.70022(7) 0.36631(7) 0.53599(3) 0.0858(8) Uani 1 1 d . . . . .
C2 C 0.73802(7) 0.40345(7) 0.53503(3) 0.0810(7) Uani 1 1 d . . . . .
C67 C 0.82186(7) 0.50241(6) 0.49991(2) 0.0747(6) Uani 1 1 d . . . . .
H67 H 0.829659 0.512842 0.507766 0.090 Uiso 1 1 calc R . . . .
C72 C 0.82423(6) 0.65349(6) 0.48924(2) 0.0648(5) Uani 1 1 d . . . . .
C66 C 0.81457(8) 0.46508(7) 0.49748(2) 0.0801(7) Uani 1 1 d . . . . .
H66 H 0.817341 0.450060 0.503701 0.096 Uiso 1 1 calc R . . . .
N25 N 0.79040(7) 0.03521(7) 0.53737(2) 0.0940(7) Uani 1 1 d . . . . .
C32 C 0.64499(7) 0.20349(7) 0.40611(2) 0.0780(6) Uani 1 1 d . . . . .
C3 C 0.77341(7) 0.40347(7) 0.53406(3) 0.0861(8) Uani 1 1 d . . . . .
H3A H 0.773164 0.379137 0.534619 0.103 Uiso 1 1 calc R . . . .
C14 C 0.97112(6) 0.60669(7) 0.51849(2) 0.0746(6) Uani 1 1 d . . . . .
C18 C 0.99804(7) 0.77021(8) 0.49001(2) 0.0834(8) Uani 1 1 d . . . . .
H18A H 1.023865 0.788314 0.487257 0.100 Uiso 1 1 calc R . . . .
C6 C 0.77428(7) 0.47381(7) 0.53263(3) 0.0807(7) Uani 1 1 d . . . . .
H6 H 0.774437 0.498141 0.532326 0.097 Uiso 1 1 calc R . . . .
C46 C 0.77751(8) 0.28687(6) 0.49876(2) 0.0772(6) Uani 1 1 d . . . . .
H46 H 0.766197 0.274266 0.491351 0.093 Uiso 1 1 calc R . . . .
O21 O 0.73607(8) 0.72694(8) 0.57242(3) 0.1495(9) Uani 1 1 d . . . . .
C60 C 0.65865(8) 0.04275(8) 0.54914(2) 0.0841(7) Uani 1 1 d . . . . .
H60 H 0.675134 0.045875 0.542487 0.101 Uiso 1 1 calc R . . . .
C20 C 0.92963(8) 0.75152(8) 0.49173(2) 0.0850(7) Uani 1 1 d . . . . .
H20A H 0.908731 0.756631 0.490190 0.102 Uiso 1 1 calc R . . . .
C59 C 0.67110(8) 0.07325(9) 0.55760(2) 0.0872(8) Uani 1 1 d . . . . .
N24 N 0.75419(9) 0.70925(8) 0.57266(3) 0.1194(10) Uani 1 1 d . . . . .
C9 C 0.94843(6) 0.56889(7) 0.52320(2) 0.0772(6) Uani 1 1 d . . . . .
C84 C 0.79453(8) 0.66737(8) 0.55064(3) 0.0896(8) Uani 1 1 d . . . . .
H84 H 0.806506 0.651418 0.550589 0.107 Uiso 1 1 calc R . . . .
C19 C 0.96763(8) 0.77759(8) 0.48790(2) 0.0842(8) Uani 1 1 d . . . . .
C81 C 0.76039(8) 0.71453(8) 0.55078(3) 0.0923(8) Uani 1 1 d . . . . .
H81 H 0.748665 0.730709 0.550938 0.111 Uiso 1 1 calc R . . . .
O10 O 1.00875(8) 0.83592(8) 0.47801(3) 0.1432(11) Uani 1 1 d . . . . .
O13 O 0.43910(8) 0.29572(9) 0.37653(3) 0.1525(10) Uani 1 1 d . . . . .
O9 O 0.94757(8) 0.81973(7) 0.48045(3) 0.1344(9) Uani 1 1 d . . . . .
N27 N 0.88683(8) 0.46041(9) 0.44307(3) 0.1124(9) Uani 1 1 d . . . . .
C80 C 0.77154(7) 0.70584(8) 0.54007(3) 0.0866(7) Uani 1 1 d . . . . .
H80 H 0.768204 0.716528 0.532811 0.104 Uiso 1 1 calc R . . . .
C73 C 0.82833(7) 0.66264(7) 0.47705(2) 0.0789(7) Uani 1 1 d . . . . .
H73 H 0.833259 0.646928 0.471611 0.095 Uiso 1 1 calc R . . . .
C4 C 0.80851(7) 0.43736(7) 0.53234(3) 0.0829(7) Uani 1 1 d . . . . .
H4A H 0.832179 0.436330 0.531715 0.099 Uiso 1 1 calc R . . . .
N6 N 0.97539(9) 0.81353(9) 0.48165(3) 0.1137(10) Uani 1 1 d . . . . .
C57 C 0.79029(8) 0.20033(8) 0.56481(2) 0.0821(7) Uani 1 1 d . . . . .
C76 C 0.81644(8) 0.71000(7) 0.49268(3) 0.0919(7) Uani 1 1 d . . . . .
H76 H 0.813246 0.727039 0.498054 0.110 Uiso 1 1 calc R . . . .
N26 N 0.94775(8) 0.34771(8) 0.52561(3) 0.1275(10) Uani 1 1 d D U . . .
C39 C 0.53177(8) 0.25064(8) 0.38772(3) 0.0952(8) Uani 1 1 d . . . . .
C7 C 0.73925(7) 0.43949(7) 0.53416(3) 0.0902(8) Uani 1 1 d . . . . .
H7 H 0.715436 0.440295 0.534649 0.108 Uiso 1 1 calc R . . . .
C38 C 0.56902(8) 0.21596(8) 0.39132(2) 0.0923(7) Uani 1 1 d . . . . .
C56 C 0.79749(9) 0.19881(9) 0.57696(2) 0.0982(9) Uani 1 1 d . . . . .
H56 H 0.784912 0.174386 0.581134 0.118 Uiso 1 1 calc R . . . .
C52 C 0.80925(9) 0.23593(7) 0.55865(2) 0.0898(7) Uani 1 1 d . . . . .
C37 C 0.61715(8) 0.19609(7) 0.39738(3) 0.0921(7) Uani 1 1 d . . . . .
C13 C 1.01146(7) 0.62180(8) 0.51693(3) 0.0883(8) Uani 1 1 d . . . . .
H13H H 1.027287 0.647937 0.514012 0.106 Uiso 1 1 calc R . . . .
C33 C 0.65657(9) 0.17529(8) 0.40823(3) 0.0953(8) Uani 1 1 d . . . . .
H33 H 0.676073 0.180106 0.414101 0.114 Uiso 1 1 calc R . . . .
C82 C 0.76626(9) 0.69969(8) 0.56137(3) 0.0935(8) Uani 1 1 d . . . . .
C75 C 0.81939(10) 0.71765(8) 0.48075(3) 0.1055(9) Uani 1 1 d . . . . .
H75 H 0.817336 0.739370 0.477850 0.127 Uiso 1 1 calc R . . . .
C85 C 0.80545(8) 0.00634(9) 0.53560(3) 0.0935(8) Uani 1 1 d . . . . .
H85A H 0.831162 0.017185 0.539748 0.112 Uiso 1 1 calc R . . . .
H85B H 0.786891 -0.018648 0.539669 0.112 Uiso 1 1 calc R . . . .
C74 C 0.82537(9) 0.69401(9) 0.47275(3) 0.0982(9) Uani 1 1 d . . . . .
H74 H 0.827404 0.699419 0.464395 0.118 Uiso 1 1 calc R . . . .
C61 C 0.62307(9) 0.00844(10) 0.55030(3) 0.0985(10) Uani 1 1 d . . . . .
H61 H 0.614435 -0.011932 0.544472 0.118 Uiso 1 1 calc R . . . .
C10 C 0.96632(7) 0.54666(8) 0.52606(3) 0.0925(8) Uani 1 1 d . . . . .
H10D H 0.951079 0.520896 0.529304 0.111 Uiso 1 1 calc R . . . .
O22 O 0.76456(12) 0.69992(9) 0.58189(3) 0.1811(13) Uani 1 1 d . . . . .
N14 N 0.43371(9) 0.26342(10) 0.37932(3) 0.1297(10) Uani 1 1 d . . . . .
C89 C 0.74897(9) 0.01833(10) 0.53231(3) 0.1016(9) Uani 1 1 d . . . . .
H89A H 0.741299 0.038861 0.532794 0.122 Uiso 1 1 calc R . . . .
H89B H 0.749480 0.012195 0.523718 0.122 Uiso 1 1 calc R . . . .
O18 O 0.55244(10) -0.05724(12) 0.55385(4) 0.1841(18) Uani 1 1 d . . . . .
C86 C 0.81078(9) -0.00332(9) 0.52292(3) 0.0978(10) Uani 1 1 d . . . . .
H86A H 0.784971 -0.015693 0.518768 0.117 Uiso 1 1 calc R . . . .
H86B H 0.828752 0.021445 0.518642 0.117 Uiso 1 1 calc R . . . .
C55 C 0.82355(12) 0.23379(11) 0.58297(3) 0.1214(11) Uani 1 1 d . . . . .
H55 H 0.828828 0.233115 0.591261 0.146 Uiso 1 1 calc R . . . .
C83 C 0.78371(10) 0.67686(9) 0.56156(3) 0.0986(9) Uani 1 1 d . . . . .
H83 H 0.788352 0.667687 0.568932 0.118 Uiso 1 1 calc R . . . .
C40 C 0.53674(10) 0.28671(10) 0.38439(3) 0.1166(11) Uani 1 1 d . . . . .
H40 H 0.562530 0.309037 0.384017 0.140 Uiso 1 1 calc R . . . .
C12 C 1.02875(7) 0.59968(9) 0.51951(4) 0.1049(10) Uani 1 1 d . . . . .
H12X H 1.056137 0.610186 0.518099 0.126 Uiso 1 1 calc R . . . .
C93 C 0.79139(9) 0.04322(9) 0.55056(3) 0.0995(9) Uani 1 1 d . . . . .
H93A H 0.818943 0.054502 0.553367 0.119 Uiso 1 1 calc R . . . .
H93B H 0.775477 0.017681 0.554727 0.119 Uiso 1 1 calc R . . . .
N19 N 0.56293(10) -0.03126(13) 0.56144(3) 0.1549(18) Uani 1 1 d . . . . .
O17 O 0.54196(10) -0.03529(15) 0.57011(3) 0.210(2) Uani 1 1 d . . . . .
C97 C 0.81658(10) 0.07349(10) 0.53057(3) 0.1020(9) Uani 1 1 d . . . . .
H97A H 0.816222 0.067092 0.521959 0.122 Uiso 1 1 calc R . . . .
H97B H 0.804886 0.090719 0.531303 0.122 Uiso 1 1 calc R . . . .
C64 C 0.64686(10) 0.06868(13) 0.56739(3) 0.1144(13) Uani 1 1 d . . . . .
H64 H 0.654604 0.089134 0.573147 0.137 Uiso 1 1 calc R . . . .
C11 C 1.00672(8) 0.56259(9) 0.52411(4) 0.1106(11) Uani 1 1 d . . . . .
H11G H 1.018929 0.547517 0.525993 0.133 Uiso 1 1 calc R . . . .
C98 C 0.85944(11) 0.09667(12) 0.53470(4) 0.1191(12) Uani 1 1 d . . . . .
H98A H 0.861376 0.113840 0.541493 0.143 Uiso 1 1 calc R . . . .
H98B H 0.867490 0.077896 0.537665 0.143 Uiso 1 1 calc R . . . .
C90 C 0.71783(10) -0.01826(11) 0.53850(3) 0.1086(10) Uani 1 1 d . . . . .
H90A H 0.725760 -0.038636 0.538489 0.130 Uiso 1 1 calc R . . . .
H90B H 0.715263 -0.012035 0.546945 0.130 Uiso 1 1 calc R . . . .
C87 C 0.82714(11) -0.03041(12) 0.52228(4) 0.1188(12) Uani 1 1 d . . . . .
H87A H 0.851833 -0.019093 0.527004 0.143 Uiso 1 1 calc R . . . .
H87B H 0.808091 -0.056023 0.525938 0.143 Uiso 1 1 calc R . . . .
O14 O 0.40069(9) 0.23399(12) 0.38055(5) 0.2013(17) Uani 1 1 d . . . . .
C44 C 0.49327(10) 0.21797(10) 0.38831(3) 0.1134(10) Uani 1 1 d . . . . .
H44 H 0.489434 0.192940 0.390638 0.136 Uiso 1 1 calc R . . . .
C36 C 0.60205(10) 0.16134(8) 0.39059(3) 0.1223(9) Uani 1 1 d . . . . .
H36 H 0.583848 0.156712 0.384306 0.147 Uiso 1 1 calc R . . . .
C54 C 0.84114(13) 0.26839(10) 0.57699(3) 0.1434(14) Uani 1 1 d . . . . .
H54 H 0.857889 0.292035 0.581225 0.172 Uiso 1 1 calc R . . . .
C53 C 0.83526(12) 0.27016(9) 0.56480(3) 0.1270(12) Uani 1 1 d . . . . .
H53 H 0.848916 0.294598 0.560665 0.152 Uiso 1 1 calc R . . . .
C34 C 0.63943(10) 0.14051(8) 0.40173(3) 0.1145(10) Uani 1 1 d . . . . .
H34 H 0.646192 0.120892 0.403503 0.137 Uiso 1 1 calc R . . . .
C91 C 0.67903(10) -0.03381(11) 0.53225(4) 0.1153(11) Uani 1 1 d . . . . .
H91A H 0.681488 -0.041282 0.523950 0.138 Uiso 1 1 calc R . . . .
H91B H 0.672235 -0.012643 0.531799 0.138 Uiso 1 1 calc R . . . .
C42 C 0.46778(9) 0.25883(10) 0.38207(3) 0.1104(9) Uani 1 1 d . . . . .
C62 C 0.60011(10) 0.00459(13) 0.56030(3) 0.1192(14) Uani 1 1 d . . . . .
C94 C 0.77654(11) 0.07072(11) 0.55446(3) 0.1262(11) Uani 1 1 d . . . . .
H94A H 0.789413 0.094950 0.549512 0.151 Uiso 1 1 calc R . . . .
H94B H 0.747768 0.057674 0.553022 0.151 Uiso 1 1 calc R . . . .
C35 C 0.61330(11) 0.13405(9) 0.39293(4) 0.1293(11) Uani 1 1 d . . . . .
H35 H 0.602641 0.110489 0.388335 0.155 Uiso 1 1 calc R . . . .
C63 C 0.61114(10) 0.03358(14) 0.56853(3) 0.1229(16) Uani 1 1 d . . . . .
H63 H 0.594378 0.029987 0.575153 0.147 Uiso 1 1 calc R . . . .
C43 C 0.46118(10) 0.22192(10) 0.38556(3) 0.1176(11) Uani 1 1 d . . . . .
H43 H 0.435165 0.199988 0.386027 0.141 Uiso 1 1 calc R . . . .
C107 C 0.87747(13) 0.28468(18) 0.50359(9) 0.238(3) Uani 1 1 d . . . . .
C41 C 0.50443(10) 0.29074(11) 0.38157(3) 0.1197(11) Uani 1 1 d . . . . .
H41 H 0.508012 0.315720 0.379306 0.144 Uiso 1 1 calc R . . . .
N28 N 0.79382(15) 0.46049(15) 0.583333 0.163(3) Uani 1 2 d S T P . .
C106 C 0.92217(12) 0.31662(14) 0.50956(4) 0.1647(15) Uani 1 1 d . . . . .
C92 C 0.64598(13) -0.06924(13) 0.53853(6) 0.1479(18) Uani 1 1 d . . . . .
H92A H 0.649150 -0.092275 0.537271 0.222 Uiso 1 1 calc GR . . . .
H92B H 0.620569 -0.074545 0.535250 0.222 Uiso 1 1 calc GR . . . .
H92C H 0.646849 -0.063818 0.547145 0.222 Uiso 1 1 calc GR . . . .
C137 C 0.83079(18) 0.47203(18) 0.57508(5) 0.178(3) Uani 1 1 d . . . . .
C101 C 0.98888(14) 0.36593(16) 0.52410(4) 0.1454(18) Uani 1 1 d . . . . .
C102 C 1.00264(19) 0.33772(14) 0.52821(5) 0.1869(18) Uani 1 1 d . . . . .
C108 C 0.87868(18) 0.2887(2) 0.48999(6) 0.220(4) Uani 1 1 d . . . . .
C129 C 0.92936(13) 0.48387(19) 0.44673(5) 0.161(2) Uani 1 1 d . . . . .
H12A H 0.931085 0.499787 0.453849 0.193 Uiso 1 1 calc R . . . .
H12B H 0.937979 0.465126 0.449266 0.193 Uiso 1 1 calc R . . . .
C119 C 0.8356(2) 0.37372(18) 0.42086(6) 0.185(3) Uani 1 1 d . . . . .
H11A H 0.839778 0.387988 0.413179 0.222 Uiso 1 1 calc R . . . .
H11B H 0.857510 0.368173 0.421701 0.222 Uiso 1 1 calc R . . . .
C95 C 0.78476(12) 0.08194(12) 0.56759(4) 0.1253(12) Uani 1 1 d . . . . .
H95A H 0.774984 0.057744 0.572496 0.150 Uiso 1 1 calc R . . . .
H95B H 0.770378 0.095580 0.570082 0.150 Uiso 1 1 calc R . . . .
C88 C 0.83529(18) -0.03705(17) 0.51000(5) 0.175(2) Uani 1 1 d . . . . .
H88A H 0.823647 -0.026437 0.504396 0.263 Uiso 1 1 calc GR . . . .
H88B H 0.823833 -0.065419 0.508614 0.263 Uiso 1 1 calc GR . . . .
H88C H 0.863877 -0.023756 0.508744 0.263 Uiso 1 1 calc GR . . . .
C96 C 0.82952(19) 0.10930(16) 0.56990(4) 0.168(3) Uani 1 1 d . . . . .
H96A H 0.843319 0.094516 0.568585 0.252 Uiso 1 1 calc GR . . . .
H96B H 0.833636 0.118884 0.578188 0.252 Uiso 1 1 calc GR . . . .
H96C H 0.839886 0.131770 0.564377 0.252 Uiso 1 1 calc GR . . . .
C118 C 0.84008(16) 0.40090(17) 0.43034(5) 0.157(2) Uani 1 1 d . . . . .
H11C H 0.823492 0.412586 0.428290 0.188 Uiso 1 1 calc R . . . .
H11D H 0.829143 0.385388 0.437778 0.188 Uiso 1 1 calc R . . . .
C141 C 0.93493(19) 0.53023(17) 0.48320(4) 0.178(3) Uani 1 1 d . . . . .
C117 C 0.87899(17) 0.43265(17) 0.43299(4) 0.155(2) Uani 1 1 d . . . . .
H11E H 0.888890 0.448798 0.425620 0.186 Uiso 1 1 calc R . . . .
H11F H 0.895758 0.420685 0.434328 0.186 Uiso 1 1 calc R . . . .
C121 C 0.8636(2) 0.43588(17) 0.45423(6) 0.191(3) Uani 1 1 d . . . . .
H12C H 0.871918 0.453861 0.461223 0.229 Uiso 1 1 calc R . . . .
H12D H 0.835236 0.426511 0.452863 0.229 Uiso 1 1 calc R . . . .
C134 C 0.81411(17) 0.4271(2) 0.59898(6) 0.188(3) Uani 1 1 d . . . . .
C125 C 0.87080(14) 0.48630(14) 0.44040(7) 0.171(2) Uani 1 1 d . . . . .
H12E H 0.880870 0.497355 0.432336 0.205 Uiso 1 1 calc R . . . .
H12F H 0.841981 0.468704 0.439506 0.205 Uiso 1 1 calc R . . . .
C120 C 0.8001(3) 0.3364(2) 0.41959(7) 0.242(5) Uani 1 1 d . . . . .
H12G H 0.806122 0.317603 0.415725 0.362 Uiso 1 1 calc GR . . . .
H12H H 0.781187 0.339711 0.414648 0.362 Uiso 1 1 calc GR . . . .
H12I H 0.788600 0.326513 0.427523 0.362 Uiso 1 1 calc GR . . . .
C138 C 0.82762(18) 0.43572(19) 0.56801(6) 0.173(3) Uani 1 1 d . . . . .
C142 C 0.92219(19) 0.5429(3) 0.49365(6) 0.205(3) Uani 1 1 d . . . . .
N29 N 0.9470(3) 0.52397(19) 0.47464(5) 0.258(4) Uani 1 1 d . . . . .
C103 C 1.04757(19) 0.3518(3) 0.52712(6) 0.283(4) Uani 1 1 d . . . . .
C105 C 0.9150(2) 0.31345(17) 0.52055(5) 0.176(2) Uani 1 1 d . U . . .
C135 C 0.7988(2) 0.3860(2) 0.60536(7) 0.201(3) Uani 1 1 d . . . . .
C130 C 0.95661(15) 0.5097(2) 0.43802(5) 0.179(2) Uani 1 1 d D U . . .
H13A H 0.946960 0.526791 0.434701 0.214 Uiso 1 1 calc R . . . .
H13B H 0.958354 0.493949 0.431345 0.214 Uiso 1 1 calc R . . . .
C140 C 0.8645(2) 0.4115(3) 0.55287(7) 0.220(3) Uani 1 1 d . . . . .
C133 C 0.78278(16) 0.42280(18) 0.59074(5) 0.170(2) Uani 1 1 d . . . . .
C139 C 0.86513(19) 0.4521(2) 0.55968(5) 0.207(4) Uani 1 1 d . . . . .
C127 C 0.85924(17) 0.54297(15) 0.44328(7) 0.193(2) Uani 1 1 d . . . . .
H12J H 0.871384 0.554456 0.435436 0.232 Uiso 1 1 calc R . . . .
H12K H 0.830632 0.525561 0.441869 0.232 Uiso 1 1 calc R . . . .
C126 C 0.8755(2) 0.51764(19) 0.44733(9) 0.220(4) Uani 1 1 d . . . . .
H12L H 0.904141 0.535152 0.448595 0.265 Uiso 1 1 calc R . . . .
H12M H 0.863807 0.506875 0.455290 0.265 Uiso 1 1 calc R . . . .
C122 C 0.8673(3) 0.4025(2) 0.45739(6) 0.231(4) Uani 1 1 d . U . . .
H12N H 0.889191 0.403305 0.452708 0.277 Uiso 1 1 calc R . . . .
H12O H 0.842760 0.378139 0.455127 0.277 Uiso 1 1 calc R . . . .
C131 C 0.9990(3) 0.5363(3) 0.44362(12) 0.319(2) Uani 1 1 d D U . . .
H13C H 1.016840 0.555206 0.437537 0.383 Uiso 1 1 calc R . . . .
H13D H 0.997295 0.551520 0.450467 0.383 Uiso 1 1 calc R . . . .
C128 C 0.8638(4) 0.5731(3) 0.45049(11) 0.306(7) Uani 1 1 d . . . . .
H12P H 0.868744 0.568156 0.458741 0.460 Uiso 1 1 calc GR . . . .
H12Q H 0.839676 0.574920 0.450256 0.460 Uiso 1 1 calc GR . . . .
H12R H 0.886091 0.597961 0.447642 0.460 Uiso 1 1 calc GR . . . .
C104 C 1.0684(2) 0.3344(2) 0.53150(7) 0.266(3) Uani 1 1 d . . . . .
C132 C 1.0147(3) 0.5111(2) 0.44774(12) 0.319(2) Uani 1 1 d D U . . .
H13E H 1.018747 0.498079 0.440817 0.479 Uiso 1 1 calc GR . . . .
H13F H 0.995824 0.491022 0.453271 0.479 Uiso 1 1 calc GR . . . .
H13G H 1.039830 0.527264 0.451867 0.479 Uiso 1 1 calc GR . . . .
C136 C 0.7827(5) 0.3520(3) 0.59862(14) 0.483(8) Uani 1 1 d . . . . .
C109 C 0.9273(2) 0.32437(18) 0.53569(7) 0.275(3) Uani 1 1 d . . . . .
C110 C 0.9394(2) 0.34868(17) 0.54394(8) 0.244(3) Uani 1 1 d . U . . .
C111 C 0.9358(3) 0.3234(2) 0.55734(11) 0.379(5) Uani 1 1 d . U . . .
C112 C 0.9400(4) 0.3456(3) 0.56635(11) 0.375(7) Uani 1 1 d . . . . .
N31 N 0.666667 0.333333 0.5064(2) 0.319(2) Uani 1 3 d DS TU P . .
C146 C 0.6867(4) 0.3769(2) 0.50393(11) 0.319(2) Uani 1 1 d D U . . .
C148 C 0.7056(4) 0.3934(3) 0.49186(10) 0.319(2) Uani 1 1 d D U . . .
C147 C 0.7267(4) 0.4177(3) 0.50560(16) 0.319(2) Uani 1 1 d . U . . .
C145 C 0.6412(3) 0.3559(3) 0.50667(15) 0.319(2) Uani 1 1 d D U . . .
O23 O 0.6879(3) 0.35899(17) 0.48507(9) 0.319(2) Uani 1 1 d D U . . .
C99 C 0.88780(13) 0.12194(11) 0.52496(5) 0.1394(16) Uani 1 1 d . . . . .
H99A H 0.875693 0.135121 0.520523 0.167 Uiso 1 1 calc R . . . .
H99B H 0.912035 0.142826 0.528839 0.167 Uiso 1 1 calc R . . . .
C100 C 0.89896(17) 0.10195(19) 0.51648(7) 0.202(3) Uani 1 1 d . . . . .
H10A H 0.894389 0.076989 0.519935 0.302 Uiso 1 1 calc GR . . . .
H10B H 0.926975 0.118513 0.514516 0.302 Uiso 1 1 calc GR . . . .
H10C H 0.883159 0.096627 0.509175 0.302 Uiso 1 1 calc GR . . . .
C123 C 0.87507(12) 0.40062(16) 0.47059(5) 0.1468(17) Uani 1 1 d . U . . .
H12S H 0.902251 0.420993 0.472792 0.176 Uiso 1 1 calc R . . . .
H12T H 0.856083 0.403919 0.475625 0.176 Uiso 1 1 calc R . . . .
C124 C 0.8700(2) 0.3646(3) 0.47166(14) 0.345(8) Uani 1 1 d . . . . .
H12U H 0.890412 0.362858 0.467081 0.518 Uiso 1 1 calc GR . . . .
H12V H 0.843919 0.345306 0.468551 0.518 Uiso 1 1 calc GR . . . .
H12W H 0.871811 0.359067 0.480132 0.518 Uiso 1 1 calc GR . . . .
C113 C 0.9368(3) 0.3801(2) 0.52405(11) 0.319(2) Uani 1 1 d D U . . .
C115 C 0.9334(3) 0.43498(18) 0.51428(9) 0.366(5) Uani 1 1 d D . . . .
C116 C 0.9281(3) 0.4488(2) 0.50475(9) 0.378(4) Uani 1 1 d . . . . .
C114 C 0.9399(3) 0.3998(2) 0.51297(11) 0.319(2) Uani 1 1 d D U . . .
O5 O 0.666667 0.333333 0.41627(3) 0.0804(8) Uani 1 3 d S T P . .
O6 O 0.67476(6) 0.30073(6) 0.39785(2) 0.0790(6) Uani 0.791(3) 1 d D . . B 1
O6A O 0.69682(17) 0.3224(2) 0.40503(7) 0.0705(18) Uani 0.209(3) 1 d D . . B 2


_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
P1 O1 1.5407(16) . ?
P1 O3 1.5482(13) . ?
P1 O2 1.5440(14) . ?
P1 O4 1.5333(16) . ?
P2 O5 1.555(3) . ?
P2 O6 1.544(2) 3_665 ?
P2 O6 1.544(2) 2_655 ?
P2 O6 1.544(2) . ?
N20 H20 0.8800 . ?
N20 C71 1.377(3) . ?
N20 C68 1.398(3) . ?
O19 C71 1.236(3) . ?
O8 C15 1.228(3) . ?
O11 C31 1.233(3) . ?
N8 C22 1.342(3) . ?
N8 C23 1.351(3) . ?
N21 H21 0.8800 . ?
N21 C71 1.356(3) . ?
N21 C72 1.404(3) . ?
N2 H2 0.8800 . ?
N2 C5 1.389(2) . ?
N2 C8 1.379(3) . ?
N15 H15 0.8800 . ?
N15 C48 1.404(3) . ?
N15 C51 1.363(3) . ?
N5 H5 0.8800 . ?
N5 C16 1.380(3) . ?
N5 C15 1.382(3) . ?
O20 C78 1.231(3) . ?
N10 H10 0.8800 . ?
N10 C31 1.362(3) . ?
N10 C28 1.400(3) . ?
N11 H11 0.8800 . ?
N11 C31 1.370(3) . ?
N11 C32 1.412(3) . ?
N22 H22 0.8800 . ?
N22 C77 1.409(3) . ?
N22 C78 1.372(3) . ?
N3 H3 0.8800 . ?
N3 C8 1.351(3) . ?
N3 C9 1.417(3) . ?
N4 H4 0.8800 . ?
N4 C15 1.362(3) . ?
N4 C14 1.416(3) . ?
N9 C23 1.330(3) . ?
N9 C24 1.341(3) . ?
N23 H23 0.8800 . ?
N23 C79 1.399(3) . ?
N23 C78 1.376(3) . ?
N7 C22 1.342(3) . ?
N7 C24 1.350(3) . ?
O16 C58 1.227(3) . ?
O7 C8 1.230(3) . ?
O15 C51 1.226(3) . ?
N17 H17 0.8800 . ?
N17 C58 1.353(3) . ?
N17 C57 1.428(3) . ?
N18 H18 0.8800 . ?
N18 C58 1.375(3) . ?
N18 C59 1.395(3) . ?
N1 C1 1.337(4) . ?
N1 C1 1.333(3) 2_655 ?
N16 H16 0.8800 . ?
N16 C51 1.362(3) . ?
N16 C52 1.418(3) . ?
O12 C38 1.215(3) . ?
C48 C49 1.400(3) . ?
C48 C47 1.380(3) . ?
C68 C69 1.397(3) . ?
C68 C67 1.396(3) . ?
C25 C22 1.475(3) . ?
C25 C26 1.397(3) . ?
C25 C30 1.389(3) . ?
C28 C29 1.396(3) . ?
C28 C27 1.397(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.370(3) . ?
C16 C17 1.401(3) . ?
C16 C21 1.408(4) . ?
C5 C6 1.394(4) . ?
C5 C4 1.407(4) . ?
C23 C45 1.468(3) . ?
N13 H13 0.8800 . ?
N13 C39 1.387(4) . ?
N13 C38 1.380(4) . ?
N12 H12 0.8800 . ?
N12 C38 1.372(4) . ?
N12 C37 1.410(4) . ?
C24 C65 1.458(3) . ?
C65 C70 1.401(3) . ?
C65 C66 1.393(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.365(3) . ?
C45 C50 1.398(3) . ?
C45 C46 1.399(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.379(3) . ?
C70 H70 0.9500 . ?
C17 H17A 0.9500 . ?
C17 C18 1.356(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(3) . ?
C50 H50 0.9500 . ?
C77 C72 1.402(3) . ?
C77 C76 1.402(4) . ?
C79 C84 1.387(4) . ?
C79 C80 1.411(4) . ?
C47 H47 0.9500 . ?
C47 C46 1.364(3) . ?
C30 H30 0.9500 . ?
C27 H27 0.9500 . ?
C21 H21A 0.9500 . ?
C21 C20 1.374(4) . ?
C1 C2 1.471(3) . ?
C2 C3 1.389(4) . ?
C2 C7 1.391(4) . ?
C67 H67 0.9500 . ?
C67 C66 1.369(3) . ?
C72 C73 1.394(3) . ?
C66 H66 0.9500 . ?
N25 C85 1.526(4) . ?
N25 C89 1.521(4) . ?
N25 C93 1.500(4) . ?
N25 C97 1.528(4) . ?
C32 C37 1.379(4) . ?
C32 C33 1.407(4) . ?
C3 H3A 0.9500 . ?
C3 C4 1.364(3) . ?
C14 C9 1.393(3) . ?
C14 C13 1.393(3) . ?
C18 H18A 0.9500 . ?
C18 C19 1.378(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.368(3) . ?
C46 H46 0.9500 . ?
O21 N24 1.214(5) . ?
C60 H60 0.9500 . ?
C60 C59 1.404(4) . ?
C60 C61 1.375(4) . ?
C20 H20A 0.9500 . ?
C20 C19 1.385(4) . ?
C59 C64 1.397(4) . ?
N24 C82 1.457(4) . ?
N24 O22 1.227(5) . ?
C9 C10 1.399(4) . ?
C84 H84 0.9500 . ?
C84 C83 1.399(4) . ?
C19 N6 1.459(4) . ?
C81 H81 0.9500 . ?
C81 C80 1.371(4) . ?
C81 C82 1.385(5) . ?
O10 N6 1.222(4) . ?
O13 N14 1.214(5) . ?
O9 N6 1.236(4) . ?
N27 C129 1.501(5) . ?
N27 C117 1.485(6) . ?
N27 C121 1.557(7) . ?
N27 C125 1.465(7) . ?
C80 H80 0.9500 . ?
C73 H73 0.9500 . ?
C73 C74 1.376(4) . ?
C4 H4A 0.9500 . ?
C57 C56 1.390(4) . ?
C57 C52 1.390(4) . ?
C76 H76 0.9500 . ?
C76 C75 1.355(5) . ?
N26 C101 1.407(5) . ?
N26 C105 1.428(7) . ?
N26 C109 1.417(7) . ?
N26 C113 1.540(10) . ?
C39 C40 1.377(5) . ?
C39 C44 1.409(4) . ?
C7 H7 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.403(4) . ?
C52 C53 1.392(4) . ?
C37 C36 1.403(4) . ?
C13 H13H 0.9500 . ?
C13 C12 1.370(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(4) . ?
C82 C83 1.370(5) . ?
C75 H75 0.9500 . ?
C75 C74 1.387(5) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.504(5) . ?
C74 H74 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.392(5) . ?
C10 H10D 0.9500 . ?
C10 C11 1.397(4) . ?
N14 O14 1.236(4) . ?
N14 C42 1.464(5) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.506(5) . ?
O18 N19 1.225(6) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.489(6) . ?
C55 H55 0.9500 . ?
C55 C54 1.349(5) . ?
C83 H83 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.387(5) . ?
C12 H12X 0.9500 . ?
C12 C11 1.365(4) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.520(6) . ?
N19 O17 1.226(5) . ?
N19 C62 1.436(5) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.526(5) . ?
C64 H64 0.9500 . ?
C64 C63 1.392(5) . ?
C11 H11G 0.9500 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.514(6) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.496(5) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.458(7) . ?
C44 H44 0.9500 . ?
C44 C43 1.375(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.369(5) . ?
C54 H54 0.9500 . ?
C54 C53 1.385(5) . ?
C53 H53 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.347(5) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.514(6) . ?
C42 C43 1.390(5) . ?
C42 C41 1.353(4) . ?
C62 C63 1.352(6) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.516(5) . ?
C35 H35 0.9500 . ?
C63 H63 0.9500 . ?
C43 H43 0.9500 . ?
C107 C106 1.697(8) . ?
C107 C108 1.522(11) . ?
C41 H41 0.9500 . ?
N28 C137 1.578(8) . ?
N28 C137 1.578(8) 16_545 ?
N28 C133 1.552(7) 16_545 ?
N28 C133 1.552(7) . ?
C106 C105 1.249(7) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C137 C138 1.575(10) . ?
C101 C102 1.522(9) . ?
C102 C103 1.563(9) . ?
C129 H12A 0.9900 . ?
C129 H12B 0.9900 . ?
C129 C130 1.423(7) . ?
C119 H11A 0.9900 . ?
C119 H11B 0.9900 . ?
C119 C118 1.446(8) . ?
C119 C120 1.433(9) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.552(7) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C118 H11C 0.9900 . ?
C118 H11D 0.9900 . ?
C118 C117 1.435(7) . ?
C141 C142 1.449(10) . ?
C141 N29 1.143(9) . ?
C117 H11E 0.9900 . ?
C117 H11F 0.9900 . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C121 C122 1.430(11) . ?
C134 C135 1.577(9) . ?
C134 C133 1.474(8) . ?
C125 H12E 0.9900 . ?
C125 H12F 0.9900 . ?
C125 C126 1.383(10) . ?
C120 H12G 0.9800 . ?
C120 H12H 0.9800 . ?
C120 H12I 0.9800 . ?
C138 C139 1.578(9) . ?
C103 C104 1.387(12) . ?
C135 C136 1.375(14) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C130 C131 1.580(10) . ?
C140 C139 1.751(13) . ?
C127 H12J 0.9900 . ?
C127 H12K 0.9900 . ?
C127 C126 1.490(10) . ?
C127 C128 1.364(12) . ?
C126 H12L 0.9900 . ?
C126 H12M 0.9900 . ?
C122 H12N 0.9900 . ?
C122 H12O 0.9900 . ?
C122 C123 1.511(9) . ?
C131 H13C 0.9900 . ?
C131 H13D 0.9900 . ?
C131 C132 1.474(12) . ?
C128 H12P 0.9800 . ?
C128 H12Q 0.9800 . ?
C128 H12R 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C109 C110 1.234(10) . ?
C110 C111 1.760(14) . ?
C111 C112 1.285(15) . ?
N31 C146 1.504(9) 3_665 ?
N31 C146 1.505(9) 2_655 ?
N31 C146 1.505(9) . ?
N31 C145 1.627(11) 2_655 ?
N31 C145 1.627(11) 3_665 ?
N31 C145 1.627(11) . ?
C146 C148 1.515(13) . ?
C146 C147 1.592(14) . ?
C146 C145 1.604(16) 3_665 ?
C148 O23 1.389(10) . ?
O23 O23 1.612(10) 2_655 ?
O23 O23 1.612(10) 3_665 ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.427(9) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C123 H12S 0.9900 . ?
C123 H12T 0.9900 . ?
C123 C124 1.327(12) . ?
C124 H12U 0.9800 . ?
C124 H12V 0.9800 . ?
C124 H12W 0.9800 . ?
C113 C114 1.427(13) . ?
C115 C116 1.255(13) . ?
C115 C114 1.530(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 O3 108.73(8) . . ?
O1 P1 O2 108.78(9) . . ?
O2 P1 O3 109.08(8) . . ?
O4 P1 O1 110.44(9) . . ?
O4 P1 O3 109.86(8) . . ?
O4 P1 O2 109.91(8) . . ?
O6 P2 O5 108.83(9) 2_655 . ?
O6 P2 O5 108.83(9) 3_665 . ?
O6 P2 O5 108.83(9) . . ?
O6 P2 O6 110.10(8) 2_655 3_665 ?
O6 P2 O6 110.10(9) . 2_655 ?
O6 P2 O6 110.10(9) . 3_665 ?
C71 N20 H20 116.7 . . ?
C71 N20 C68 126.63(17) . . ?
C68 N20 H20 116.7 . . ?
C22 N8 C23 114.83(19) . . ?
C71 N21 H21 117.2 . . ?
C71 N21 C72 125.60(19) . . ?
C72 N21 H21 117.2 . . ?
C5 N2 H2 117.2 . . ?
C8 N2 H2 117.2 . . ?
C8 N2 C5 125.7(2) . . ?
C48 N15 H15 116.9 . . ?
C51 N15 H15 116.9 . . ?
C51 N15 C48 126.15(18) . . ?
C16 N5 H5 117.3 . . ?
C16 N5 C15 125.48(18) . . ?
C15 N5 H5 117.3 . . ?
C31 N10 H10 116.6 . . ?
C31 N10 C28 126.78(18) . . ?
C28 N10 H10 116.6 . . ?
C31 N11 H11 117.5 . . ?
C31 N11 C32 125.0(2) . . ?
C32 N11 H11 117.5 . . ?
C77 N22 H22 117.3 . . ?
C78 N22 H22 117.3 . . ?
C78 N22 C77 125.3(2) . . ?
C8 N3 H3 117.2 . . ?
C8 N3 C9 125.5(2) . . ?
C9 N3 H3 117.2 . . ?
C15 N4 H4 117.8 . . ?
C15 N4 C14 124.4(2) . . ?
C14 N4 H4 117.8 . . ?
C23 N9 C24 116.27(18) . . ?
C79 N23 H23 116.7 . . ?
C78 N23 H23 116.7 . . ?
C78 N23 C79 126.6(2) . . ?
C22 N7 C24 114.99(19) . . ?
C58 N17 H17 118.5 . . ?
C58 N17 C57 123.0(2) . . ?
C57 N17 H17 118.5 . . ?
C58 N18 H18 116.6 . . ?
C58 N18 C59 126.8(2) . . ?
C59 N18 H18 116.6 . . ?
C1 N1 C1 115.3(2) 2_655 . ?
C51 N16 H16 116.4 . . ?
C51 N16 C52 127.1(2) . . ?
C52 N16 H16 116.4 . . ?
C49 C48 N15 124.67(19) . . ?
C47 C48 N15 116.72(18) . . ?
C47 C48 C49 118.6(2) . . ?
O19 C71 N20 123.3(2) . . ?
O19 C71 N21 124.4(2) . . ?
N21 C71 N20 112.26(18) . . ?
O11 C31 N10 123.94(19) . . ?
O11 C31 N11 123.95(19) . . ?
N10 C31 N11 112.11(19) . . ?
C69 C68 N20 124.77(19) . . ?
C67 C68 N20 116.84(18) . . ?
C67 C68 C69 118.4(2) . . ?
C26 C25 C22 120.85(19) . . ?
C30 C25 C22 121.2(2) . . ?
C30 C25 C26 117.91(19) . . ?
N8 C22 N7 125.25(19) . . ?
N8 C22 C25 117.24(18) . . ?
N7 C22 C25 117.5(2) . . ?
C29 C28 N10 124.86(18) . . ?
C29 C28 C27 118.66(18) . . ?
C27 C28 N10 116.48(19) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(2) . . ?
C27 C26 H26 119.5 . . ?
N5 C16 C17 125.3(2) . . ?
N5 C16 C21 116.77(18) . . ?
C17 C16 C21 117.9(2) . . ?
N2 C5 C6 117.2(2) . . ?
N2 C5 C4 125.1(2) . . ?
C6 C5 C4 117.70(19) . . ?
N8 C23 C45 117.35(19) . . ?
N9 C23 N8 124.5(2) . . ?
N9 C23 C45 118.09(19) . . ?
C39 N13 H13 116.7 . . ?
C38 N13 H13 116.7 . . ?
C38 N13 C39 126.5(2) . . ?
N3 C8 N2 112.7(2) . . ?
O7 C8 N2 122.72(19) . . ?
O7 C8 N3 124.6(2) . . ?
C38 N12 H12 117.6 . . ?
C38 N12 C37 124.8(2) . . ?
C37 N12 H12 117.6 . . ?
N9 C24 N7 124.1(2) . . ?
N9 C24 C65 117.89(19) . . ?
N7 C24 C65 118.0(2) . . ?
C70 C65 C24 121.48(19) . . ?
C66 C65 C24 121.1(2) . . ?
C66 C65 C70 117.4(2) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.6(2) . . ?
C50 C49 H49 120.2 . . ?
C50 C45 C23 121.15(19) . . ?
C50 C45 C46 116.9(2) . . ?
C46 C45 C23 121.9(2) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0(2) . . ?
C70 C69 H69 120.0 . . ?
C65 C70 H70 119.1 . . ?
C69 C70 C65 121.7(2) . . ?
C69 C70 H70 119.1 . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17A 119.6 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.82(19) . . ?
C30 C29 H29 120.1 . . ?
O8 C15 N5 122.7(2) . . ?
O8 C15 N4 123.8(2) . . ?
N4 C15 N5 113.50(19) . . ?
C49 C50 C45 122.3(2) . . ?
C49 C50 H50 118.8 . . ?
C45 C50 H50 118.8 . . ?
C72 C77 N22 119.6(2) . . ?
C76 C77 N22 121.7(2) . . ?
C76 C77 C72 118.6(2) . . ?
N23 C79 C80 124.4(3) . . ?
C84 C79 N23 116.4(3) . . ?
C84 C79 C80 119.1(3) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 C48 121.5(2) . . ?
C46 C47 H47 119.3 . . ?
C25 C30 H30 119.2 . . ?
C29 C30 C25 121.7(2) . . ?
C29 C30 H30 119.2 . . ?
C28 C27 H27 119.6 . . ?
C26 C27 C28 120.9(2) . . ?
C26 C27 H27 119.6 . . ?
C16 C21 H21A 119.3 . . ?
C20 C21 C16 121.3(2) . . ?
C20 C21 H21A 119.3 . . ?
O15 C51 N15 123.1(2) . . ?
O15 C51 N16 124.6(2) . . ?
N16 C51 N15 112.33(19) . . ?
O16 C58 N17 123.2(2) . . ?
O16 C58 N18 124.8(2) . . ?
N17 C58 N18 112.1(2) . . ?
O20 C78 N22 124.0(2) . . ?
O20 C78 N23 122.9(2) . . ?
N22 C78 N23 113.1(2) . . ?
N1 C1 N1 124.6(2) 3_665 . ?
N1 C1 C2 117.6(2) 3_665 . ?
N1 C1 C2 117.7(2) . . ?
C3 C2 C1 121.1(2) . . ?
C3 C2 C7 117.7(2) . . ?
C7 C2 C1 121.0(2) . . ?
C68 C67 H67 119.5 . . ?
C66 C67 C68 121.0(2) . . ?
C66 C67 H67 119.5 . . ?
C77 C72 N21 119.1(2) . . ?
C73 C72 N21 121.9(2) . . ?
C73 C72 C77 119.0(2) . . ?
C65 C66 H66 119.3 . . ?
C67 C66 C65 121.5(2) . . ?
C67 C66 H66 119.3 . . ?
C85 N25 C97 110.1(3) . . ?
C89 N25 C85 110.7(2) . . ?
C89 N25 C97 106.8(2) . . ?
C93 N25 C85 107.6(2) . . ?
C93 N25 C89 111.4(3) . . ?
C93 N25 C97 110.3(2) . . ?
C37 C32 N11 120.0(2) . . ?
C37 C32 C33 119.0(2) . . ?
C33 C32 N11 121.0(2) . . ?
C2 C3 H3A 119.0 . . ?
C4 C3 C2 122.1(3) . . ?
C4 C3 H3A 119.0 . . ?
C9 C14 N4 119.1(2) . . ?
C13 C14 N4 122.0(2) . . ?
C13 C14 C9 118.9(3) . . ?
C17 C18 H18A 119.8 . . ?
C17 C18 C19 120.4(2) . . ?
C19 C18 H18A 119.8 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(2) . . ?
C7 C6 H6 119.3 . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 121.0(2) . . ?
C47 C46 H46 119.5 . . ?
C59 C60 H60 119.4 . . ?
C61 C60 H60 119.4 . . ?
C61 C60 C59 121.3(3) . . ?
C21 C20 H20A 120.7 . . ?
C21 C20 C19 118.6(3) . . ?
C19 C20 H20A 120.7 . . ?
N18 C59 C60 116.3(2) . . ?
N18 C59 C64 124.3(3) . . ?
C64 C59 C60 119.4(3) . . ?
O21 N24 C82 119.0(3) . . ?
O21 N24 O22 124.2(3) . . ?
O22 N24 C82 116.7(4) . . ?
C14 C9 N3 119.4(2) . . ?
C14 C9 C10 119.7(2) . . ?
C10 C9 N3 120.9(2) . . ?
C79 C84 H84 119.6 . . ?
C79 C84 C83 120.8(3) . . ?
C83 C84 H84 119.6 . . ?
C18 C19 C20 121.0(3) . . ?
C18 C19 N6 119.9(2) . . ?
C20 C19 N6 119.1(3) . . ?
C80 C81 H81 120.1 . . ?
C80 C81 C82 119.8(3) . . ?
C82 C81 H81 120.1 . . ?
C129 N27 C121 106.7(4) . . ?
C117 N27 C129 114.4(4) . . ?
C117 N27 C121 108.1(4) . . ?
C125 N27 C129 111.1(4) . . ?
C125 N27 C117 110.4(4) . . ?
C125 N27 C121 105.6(4) . . ?
C79 C80 H80 120.1 . . ?
C81 C80 C79 119.8(3) . . ?
C81 C80 H80 120.1 . . ?
C72 C73 H73 119.4 . . ?
C74 C73 C72 121.2(3) . . ?
C74 C73 H73 119.4 . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 H4A 119.9 . . ?
O10 N6 C19 118.9(3) . . ?
O10 N6 O9 123.6(3) . . ?
O9 N6 C19 117.5(3) . . ?
C56 C57 N17 120.1(2) . . ?
C52 C57 N17 119.4(2) . . ?
C52 C57 C56 120.4(2) . . ?
C77 C76 H76 119.3 . . ?
C75 C76 C77 121.3(3) . . ?
C75 C76 H76 119.3 . . ?
C101 N26 C105 133.7(4) . . ?
C101 N26 C109 123.8(5) . . ?
C101 N26 C113 106.8(5) . . ?
C105 N26 C113 103.9(5) . . ?
C109 N26 C105 75.9(4) . . ?
C109 N26 C113 108.7(6) . . ?
N13 C39 C44 124.1(3) . . ?
C40 C39 N13 117.0(3) . . ?
C40 C39 C44 118.8(3) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 120.9(2) . . ?
C6 C7 H7 119.5 . . ?
O12 C38 N13 123.9(3) . . ?
O12 C38 N12 124.0(3) . . ?
N12 C38 N13 112.1(2) . . ?
C57 C56 H56 120.4 . . ?
C57 C56 C55 119.2(3) . . ?
C55 C56 H56 120.4 . . ?
C57 C52 N16 118.5(2) . . ?
C57 C52 C53 119.2(2) . . ?
C53 C52 N16 122.2(2) . . ?
C32 C37 N12 119.3(2) . . ?
C32 C37 C36 119.3(3) . . ?
C36 C37 N12 121.3(3) . . ?
C14 C13 H13H 119.4 . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 H13H 119.4 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.7(3) . . ?
C34 C33 H33 120.1 . . ?
C81 C82 N24 119.0(3) . . ?
C83 C82 N24 119.1(3) . . ?
C83 C82 C81 121.9(3) . . ?
C76 C75 H75 119.7 . . ?
C76 C75 C74 120.5(3) . . ?
C74 C75 H75 119.7 . . ?
N25 C85 H85A 107.9 . . ?
N25 C85 H85B 107.9 . . ?
H85A C85 H85B 107.2 . . ?
C86 C85 N25 117.5(3) . . ?
C86 C85 H85A 107.9 . . ?
C86 C85 H85B 107.9 . . ?
C73 C74 C75 119.3(3) . . ?
C73 C74 H74 120.4 . . ?
C75 C74 H74 120.4 . . ?
C60 C61 H61 121.2 . . ?
C60 C61 C62 117.7(3) . . ?
C62 C61 H61 121.2 . . ?
C9 C10 H10D 120.2 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10D 120.2 . . ?
O13 N14 O14 123.7(4) . . ?
O13 N14 C42 119.1(3) . . ?
O14 N14 C42 117.0(4) . . ?
N25 C89 H89A 108.5 . . ?
N25 C89 H89B 108.5 . . ?
H89A C89 H89B 107.5 . . ?
C90 C89 N25 115.0(3) . . ?
C90 C89 H89A 108.5 . . ?
C90 C89 H89B 108.5 . . ?
C85 C86 H86A 109.0 . . ?
C85 C86 H86B 109.0 . . ?
H86A C86 H86B 107.8 . . ?
C87 C86 C85 112.8(3) . . ?
C87 C86 H86A 109.0 . . ?
C87 C86 H86B 109.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 C56 120.0(3) . . ?
C54 C55 H55 120.0 . . ?
C84 C83 H83 120.8 . . ?
C82 C83 C84 118.4(3) . . ?
C82 C83 H83 120.8 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.6(3) . . ?
C41 C40 H40 119.7 . . ?
C13 C12 H12X 119.9 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12X 119.9 . . ?
N25 C93 H93A 108.1 . . ?
N25 C93 H93B 108.1 . . ?
N25 C93 C94 116.7(3) . . ?
H93A C93 H93B 107.3 . . ?
C94 C93 H93A 108.1 . . ?
C94 C93 H93B 108.1 . . ?
O18 N19 O17 120.8(4) . . ?
O18 N19 C62 120.3(4) . . ?
O17 N19 C62 118.8(4) . . ?
N25 C97 H97A 108.4 . . ?
N25 C97 H97B 108.4 . . ?
H97A C97 H97B 107.4 . . ?
C98 C97 N25 115.6(3) . . ?
C98 C97 H97A 108.4 . . ?
C98 C97 H97B 108.4 . . ?
C59 C64 H64 120.6 . . ?
C63 C64 C59 118.7(4) . . ?
C63 C64 H64 120.6 . . ?
C10 C11 H11G 119.8 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11G 119.8 . . ?
C97 C98 H98A 108.8 . . ?
C97 C98 H98B 108.8 . . ?
H98A C98 H98B 107.7 . . ?
C99 C98 C97 113.6(3) . . ?
C99 C98 H98A 108.8 . . ?
C99 C98 H98B 108.8 . . ?
C89 C90 H90A 109.6 . . ?
C89 C90 H90B 109.6 . . ?
H90A C90 H90B 108.1 . . ?
C91 C90 C89 110.4(3) . . ?
C91 C90 H90A 109.6 . . ?
C91 C90 H90B 109.6 . . ?
C86 C87 H87A 109.1 . . ?
C86 C87 H87B 109.1 . . ?
H87A C87 H87B 107.8 . . ?
C88 C87 C86 112.5(4) . . ?
C88 C87 H87A 109.1 . . ?
C88 C87 H87B 109.1 . . ?
C39 C44 H44 119.7 . . ?
C43 C44 C39 120.7(4) . . ?
C43 C44 H44 119.7 . . ?
C37 C36 H36 119.7 . . ?
C35 C36 C37 120.7(3) . . ?
C35 C36 H36 119.7 . . ?
C55 C54 H54 119.3 . . ?
C55 C54 C53 121.4(3) . . ?
C53 C54 H54 119.3 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.7(3) . . ?
C54 C53 H53 120.2 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(3) . . ?
C35 C34 H34 119.5 . . ?
C90 C91 H91A 109.0 . . ?
C90 C91 H91B 109.0 . . ?
C90 C91 C92 112.7(4) . . ?
H91A C91 H91B 107.8 . . ?
C92 C91 H91A 109.1 . . ?
C92 C91 H91B 109.0 . . ?
C43 C42 N14 118.6(3) . . ?
C41 C42 N14 119.3(4) . . ?
C41 C42 C43 122.1(4) . . ?
C61 C62 N19 117.4(4) . . ?
C63 C62 C61 122.4(3) . . ?
C63 C62 N19 120.2(4) . . ?
C93 C94 H94A 109.1 . . ?
C93 C94 H94B 109.1 . . ?
H94A C94 H94B 107.9 . . ?
C95 C94 C93 112.4(3) . . ?
C95 C94 H94A 109.1 . . ?
C95 C94 H94B 109.1 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
C64 C63 H63 119.7 . . ?
C62 C63 C64 120.5(3) . . ?
C62 C63 H63 119.7 . . ?
C44 C43 C42 118.3(3) . . ?
C44 C43 H43 120.9 . . ?
C42 C43 H43 120.9 . . ?
C108 C107 C106 110.3(4) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.5(4) . . ?
C42 C41 H41 120.3 . . ?
C137 N28 C137 106.0(6) 16_545 . ?
C133 N28 C137 112.2(3) . 16_545 ?
C133 N28 C137 111.2(4) . . ?
C133 N28 C137 111.2(4) 16_545 16_545 ?
C133 N28 C137 112.2(3) 16_545 . ?
C133 N28 C133 104.1(5) 16_545 . ?
C105 C106 C107 102.4(5) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C138 C137 N28 112.7(4) . . ?
N26 C101 C102 109.1(4) . . ?
C101 C102 C103 117.7(5) . . ?
N27 C129 H12A 108.0 . . ?
N27 C129 H12B 108.0 . . ?
H12A C129 H12B 107.2 . . ?
C130 C129 N27 117.2(4) . . ?
C130 C129 H12A 108.0 . . ?
C130 C129 H12B 108.0 . . ?
H11A C119 H11B 106.7 . . ?
C118 C119 H11A 107.0 . . ?
C118 C119 H11B 107.0 . . ?
C120 C119 H11A 107.0 . . ?
C120 C119 H11B 107.0 . . ?
C120 C119 C118 121.4(7) . . ?
C94 C95 H95A 109.4 . . ?
C94 C95 H95B 109.4 . . ?
C94 C95 C96 111.3(4) . . ?
H95A C95 H95B 108.0 . . ?
C96 C95 H95A 109.4 . . ?
C96 C95 H95B 109.4 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C119 C118 H11C 107.7 . . ?
C119 C118 H11D 107.7 . . ?
H11C C118 H11D 107.1 . . ?
C117 C118 C119 118.3(5) . . ?
C117 C118 H11C 107.7 . . ?
C117 C118 H11D 107.7 . . ?
N29 C141 C142 173.4(7) . . ?
N27 C117 H11E 106.8 . . ?
N27 C117 H11F 106.8 . . ?
C118 C117 N27 122.1(5) . . ?
C118 C117 H11E 106.8 . . ?
C118 C117 H11F 106.8 . . ?
H11E C117 H11F 106.7 . . ?
N27 C121 H12C 107.9 . . ?
N27 C121 H12D 107.9 . . ?
H12C C121 H12D 107.2 . . ?
C122 C121 N27 117.7(6) . . ?
C122 C121 H12C 107.9 . . ?
C122 C121 H12D 107.9 . . ?
C133 C134 C135 107.2(5) . . ?
N27 C125 H12E 105.8 . . ?
N27 C125 H12F 105.8 . . ?
H12E C125 H12F 106.2 . . ?
C126 C125 N27 126.0(7) . . ?
C126 C125 H12E 105.8 . . ?
C126 C125 H12F 105.8 . . ?
C119 C120 H12G 109.5 . . ?
C119 C120 H12H 109.5 . . ?
C119 C120 H12I 109.5 . . ?
H12G C120 H12H 109.5 . . ?
H12G C120 H12I 109.5 . . ?
H12H C120 H12I 109.5 . . ?
C137 C138 C139 106.9(5) . . ?
C104 C103 C102 129.3(8) . . ?
C106 C105 N26 104.1(5) . . ?
C136 C135 C134 119.8(9) . . ?
C129 C130 H13A 109.3 . . ?
C129 C130 H13B 109.3 . . ?
C129 C130 C131 111.4(6) . . ?
H13A C130 H13B 108.0 . . ?
C131 C130 H13A 109.3 . . ?
C131 C130 H13B 109.3 . . ?
C134 C133 N28 113.8(4) . . ?
C138 C139 C140 107.4(6) . . ?
H12J C127 H12K 107.0 . . ?
C126 C127 H12J 107.6 . . ?
C126 C127 H12K 107.6 . . ?
C128 C127 H12J 107.6 . . ?
C128 C127 H12K 107.6 . . ?
C128 C127 C126 118.9(9) . . ?
C125 C126 C127 120.7(8) . . ?
C125 C126 H12L 107.2 . . ?
C125 C126 H12M 107.2 . . ?
C127 C126 H12L 107.2 . . ?
C127 C126 H12M 107.2 . . ?
H12L C126 H12M 106.8 . . ?
C121 C122 H12N 108.9 . . ?
C121 C122 H12O 108.9 . . ?
C121 C122 C123 113.5(6) . . ?
H12N C122 H12O 107.7 . . ?
C123 C122 H12N 108.9 . . ?
C123 C122 H12O 108.9 . . ?
C130 C131 H13C 109.8 . . ?
C130 C131 H13D 109.8 . . ?
H13C C131 H13D 108.2 . . ?
C132 C131 C130 109.4(7) . . ?
C132 C131 H13C 109.8 . . ?
C132 C131 H13D 109.8 . . ?
C127 C128 H12P 109.5 . . ?
C127 C128 H12Q 109.5 . . ?
C127 C128 H12R 109.5 . . ?
H12P C128 H12Q 109.5 . . ?
H12P C128 H12R 109.5 . . ?
H12Q C128 H12R 109.5 . . ?
C131 C132 H13E 109.5 . . ?
C131 C132 H13F 109.5 . . ?
C131 C132 H13G 109.5 . . ?
H13E C132 H13F 109.5 . . ?
H13E C132 H13G 109.5 . . ?
H13F C132 H13G 109.5 . . ?
C110 C109 N26 102.6(6) . . ?
C109 C110 C111 107.8(7) . . ?
C112 C111 C110 109.5(9) . . ?
C146 N31 C146 116.8(6) 3_665 2_655 ?
C146 N31 C146 116.8(6) 3_665 . ?
C146 N31 C146 116.8(6) 2_655 . ?
C146 N31 C145 61.5(6) 2_655 . ?
C146 N31 C145 61.5(6) . 3_665 ?
C146 N31 C145 170.7(18) 2_655 3_665 ?
C146 N31 C145 60.1(6) 2_655 2_655 ?
C146 N31 C145 170.7(18) 3_665 . ?
C146 N31 C145 60.1(6) 3_665 3_665 ?
C146 N31 C145 60.1(6) . . ?
C146 N31 C145 61.5(6) 3_665 2_655 ?
C146 N31 C145 170.7(18) . 2_655 ?
C145 N31 C145 119.96(10) 3_665 . ?
C145 N31 C145 119.96(10) 2_655 3_665 ?
C145 N31 C145 119.96(9) 2_655 . ?
N31 C146 C148 120.6(12) . . ?
N31 C146 C147 144.0(12) . . ?
N31 C146 C145 63.0(6) . 3_665 ?
C148 C146 C147 69.6(8) . . ?
C148 C146 C145 93.4(11) . 3_665 ?
C147 C146 C145 82.9(9) . 3_665 ?
O23 C148 C146 99.9(8) . . ?
C146 C145 N31 55.5(5) 2_655 . ?
C148 O23 O23 145.6(7) . 3_665 ?
C148 O23 O23 122.8(10) . 2_655 ?
O23 O23 O23 60.004(4) 3_665 2_655 ?
C98 C99 H99A 108.2 . . ?
C98 C99 H99B 108.2 . . ?
H99A C99 H99B 107.4 . . ?
C100 C99 C98 116.2(4) . . ?
C100 C99 H99A 108.2 . . ?
C100 C99 H99B 108.2 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C122 C123 H12S 111.3 . . ?
C122 C123 H12T 111.3 . . ?
H12S C123 H12T 109.2 . . ?
C124 C123 C122 102.2(8) . . ?
C124 C123 H12S 111.3 . . ?
C124 C123 H12T 111.3 . . ?
C123 C124 H12U 109.5 . . ?
C123 C124 H12V 109.5 . . ?
C123 C124 H12W 109.5 . . ?
H12U C124 H12V 109.5 . . ?
H12U C124 H12W 109.5 . . ?
H12V C124 H12W 109.5 . . ?
C114 C113 N26 123.8(10) . . ?
C116 C115 C114 116.4(9) . . ?
C113 C114 C115 113.2(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# SQUEEZE RESULTS (Version = 130220)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.202 -0.001 0.007 701 87 ' '
2 0.178 -0.155 0.083 879 135 ' '
3 0.667 -0.177 0.083 920 152 ' '
4 0.511 -0.001 0.250 904 146 ' '
5 0.012 -0.001 0.250 118 14 ' '
6 0.161 0.000 0.250 7 -1 ' '
7 0.844 0.177 0.417 982 174 ' '
8 0.333 0.156 0.417 981 174 ' '
9 0.009 -0.001 0.500 700 87 ' '
10 0.667 -0.155 0.583 872 133 ' '
11 0.157 -0.176 0.583 917 150 ' '
12 0.488 -0.001 0.750 905 146 ' '
13 0.010 -0.001 0.750 117 14 ' '
14 0.839 0.000 0.750 7 -1 ' '
15 0.333 0.177 0.917 981 174 ' '
16 0.822 0.156 0.917 980 174 ' '
17 0.474 0.010 0.000 7 0 ' '
18 0.536 0.010 0.500 7 0 ' '
19 0.807 0.130 0.167 7 0 ' '
20 0.323 0.130 0.667 7 0 ' '
21 0.344 0.141 0.167 7 0 ' '
22 0.797 0.141 0.667 7 0 ' '
23 0.000 0.161 0.250 8 -1 ' '
24 0.161 0.161 0.750 7 -1 ' '
25 0.156 0.333 0.083 983 175 ' '
26 0.177 0.333 0.583 983 175 ' '
27 0.667 0.172 0.083 7 -1 ' '
28 0.505 0.172 0.583 7 -1 ' '
29 0.323 0.193 0.167 7 0 ' '
30 0.870 0.193 0.667 7 0 ' '
31 0.667 0.333 0.333 774 108 ' '
32 0.667 0.333 0.833 774 108 ' '
33 0.859 0.203 0.167 7 0 ' '
34 0.344 0.203 0.667 7 0 ' '
35 0.667 0.333 0.083 117 16 ' '
36 1.000 0.511 0.250 980 175 ' '
37 0.667 0.333 0.583 117 16 ' '
38 0.511 0.511 0.750 980 174 ' '
39 0.489 0.489 0.250 981 175 ' '
40 1.000 0.489 0.750 981 175 ' '
41 0.193 0.323 0.333 7 0 ' '
42 0.130 0.323 0.833 7 0 ' '
43 0.505 0.333 0.083 7 -1 ' '
44 0.828 0.333 0.583 7 -1 ' '
45 0.141 0.344 0.333 7 0 ' '
46 0.203 0.344 0.833 7 0 ' '
47 0.990 0.464 0.000 7 0 ' '
48 0.474 0.464 0.500 7 0 ' '
49 0.464 0.474 0.000 8 0 ' '
50 0.010 0.474 0.500 8 0 ' '
51 0.828 0.495 0.083 7 -1 ' '
52 0.667 0.495 0.583 7 -1 ' '
53 0.823 0.667 0.417 981 175 ' '
54 0.844 0.667 0.917 980 175 ' '
55 0.333 0.505 0.417 7 -1 ' '
56 0.172 0.505 0.917 7 -1 ' '
57 0.536 0.526 0.000 7 0 ' '
58 0.990 0.526 0.500 7 0 ' '
59 0.333 0.667 0.167 774 107 ' '
60 0.333 0.667 0.667 774 108 ' '
61 0.010 0.536 0.000 8 0 ' '
62 0.526 0.536 0.500 8 0 ' '
63 0.333 0.667 0.417 117 16 ' '
64 0.333 0.667 0.917 117 16 ' '
65 0.797 0.656 0.167 7 0 ' '
66 0.859 0.656 0.667 7 0 ' '
67 0.172 0.667 0.417 7 -1 ' '
68 0.495 0.667 0.917 7 -1 ' '
69 0.870 0.677 0.167 7 0 ' '
70 0.807 0.677 0.667 7 0 ' '
71 0.656 0.797 0.333 7 0 ' '
72 0.141 0.797 0.833 7 0 ' '
73 0.130 0.807 0.333 7 0 ' '
74 0.677 0.807 0.833 7 0 ' '
75 0.495 0.828 0.417 7 -1 ' '
76 0.333 0.828 0.917 7 -1 ' '
77 0.839 0.839 0.250 8 -1 ' '
78 0.000 0.839 0.750 7 -1 ' '
79 0.203 0.859 0.333 7 0 ' '
80 0.656 0.859 0.833 7 0 ' '
81 0.677 0.870 0.333 7 0 ' '
82 0.193 0.870 0.833 7 0 ' '
83 0.526 0.990 0.000 8 0 ' '
84 0.464 0.990 0.500 8 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_cage_G2R
_database_code_depnum_ccdc_archive 'CCDC 2242758'
loop_
_audit_author_name
_audit_author_address
'Wenyao Zhang' nwu
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_audit_creation_date             2021-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'8(O4 P), K O8, 3.97(C72 H48 K N18 O18), 2(C74 H48 K N18 O17), 2(C63 H48 N18 O12), 2(C16 H31 N), 2(C16 H33 N), 2(C15 H27 N), 2(C6 H16 N O), 4(C8 N), 4(C7 N), C9 N'
_chemical_formula_sum            'C735 H598 K7 N161 O172 P8'
_chemical_formula_weight         14959.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   65.04(3)
_cell_length_b                   37.519(16)
_cell_length_c                   41.93(3)
_cell_angle_alpha                90
_cell_angle_beta                 121.08(2)
_cell_angle_gamma                90
_cell_volume                     87633(85)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9609
_cell_measurement_temperature    150
_cell_measurement_theta_max      19.84
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.7207
_exptl_absorpt_correction_T_min  0.6460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1243 before and 0.1036 after correction.
The Ratio of minimum to maximum transmission is 0.8964.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             31056
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   0.7207
_exptl_transmission_factor_min   0.6460
_diffrn_reflns_av_R_equivalents  0.1148
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       74
_diffrn_reflns_limit_h_min       -74
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            454525
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        24.110
_diffrn_reflns_theta_max         24.110
_diffrn_reflns_theta_min         0.732
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SSRF BL17B Beamline'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                42552
_reflns_number_total             68161
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4794
_refine_ls_number_reflns         68161
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.1900
_refine_ls_R_factor_gt           0.1498
_refine_ls_restrained_S_all      0.940
_refine_ls_shift/su_max          0.184
_refine_ls_shift/su_mean         0.038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+350.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3706
_refine_ls_wR_factor_ref         0.4088
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N18-C61
 1.47 with sigma of 0.02
 C6EA-C9EA
 1.54 with sigma of 0.02
 C267-O71 = O66-C268
 1.5 with sigma of 0.02
 C267-C268
 1.54 with sigma of 0.02
 C349-C350 = C351-C352 = C355-C354
 1.54 with sigma of 0.02
 C365-C364
 1.54 with sigma of 0.02
 N73-C253 = N73-C255 = N73-C254
 1.47 with sigma of 0.02
 N73-C256
 1.47 with sigma of 0.02
 C256-C257 = O65-C257
 1.54 with sigma of 0.02
 C348-N77
 1.47 with sigma of 0.02
 C349-C348 = C349-C350
 1.54 with sigma of 0.02
 C403-C404
 1.54 with sigma of 0.02
 O80-C9AA
 1.5 with sigma of 0.02
 C274-O74
 1.5 with sigma of 0.02
 O66-C3AA = O67-C259
 1.5 with sigma of 0.02
 O68-C261
 1.5 with sigma of 0.02
 C271-C270
 1.54 with sigma of 0.02
 C279-C278
 1.54 with sigma of 0.02
 C9EA-C6EA
 1.54 with sigma of 0.02
 C293-C292
 1.54 with sigma of 0.02
 C5EA-C9CA
 1.54 with sigma of 0.02
 O83-C5EA = O83-C6EA = O78-C9EA
 1.5 with sigma of 0.02
 O65-C257
 1.43 with sigma of 0.02
 C258-C257
 1.54 with sigma of 0.02
 C258-O65
 2.2 with sigma of 0.02
 H31M-C312
 2.2 with sigma of 0.02
 H32G-H32I = H32J-H33D
 2.2 with sigma of 0.02
 C258-C254
 2.4 with sigma of 0.02
 C255-C254
 2.2 with sigma of 0.02
 C386-C0FA = C384-C0FA = C385-C384 = C381-C380 = C382-C381
 1.54 with sigma of 0.02
 C366-C365 = C373-C372
 1.54 with sigma of 0.02
 N73-C258
 3.5 with sigma of 0.02
 N80-C405
 1.47 with sigma of 0.02
 C405-C400
 1.54 with sigma of 0.02
 C315-C314
 1.54 with sigma of 0.02
 N8-C21
 1.47 with sigma of 0.02
 O20-N8 = O19-N8
 1.2 with sigma of 0.02
 N81-C4AA = N81-C6AA
 1.46 with sigma of 0.02
 C7AA-C6AA
 1.54 with sigma of 0.02
 N81-C6AA = N81-C8AA = N81-C4AA
 1.47 with sigma of 0.02
 C7AA-C6AA = C8AA-C2AA
 1.54 with sigma of 0.02
 C253-C254
 2.5 with sigma of 0.02
 C370-N78
 1.47 with sigma of 0.02
 H25H-H25O = H25K-H257 = H25H-H25M
 1.9 with sigma of 0.02
3. Rigid bond restraints
 N78
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C371) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C405) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5.a Ternary CH refined with riding coordinates:
 C257(H257)
5.b Secondary CH2 refined with riding coordinates:
 C308(H30A,H30B), C316(H31A,H31B), C324(H32B,H32C), C334(H33G,H33H), C302(H30C,
 H30D), C326(H32D,H32E), C336(H33I,H33J), C310(H31J,H31K), C300(H30E,H30F),
 C312(H31L,H31M), C325(H32F,H32G), C332(H33K,H33L), C343(H34B,H34C), C328(H32H,
 H32I), C329(H32J,H32K), C333(H33P,H33Q), C321(H32L,H32M), C341(H34G,H34H),
 C322(H32Q,H32R), C337(H33R,H33S), C340(H34I,H34J), C320(H32S,H32T), C304(H30J,
 H30K), C313(H31Q,H31R), C305(H30L,H30M), C306(H30N,H30O), C309(H30P,H30Q),
 C318(H31C,H31D), C314(H31S,H31T), C317(H31H,H31I), C330(H33E,H33F), C338(H33W,
 H33X), C256(H25E,H25F)
5.c Aromatic/amide H refined with riding coordinates:
 N9(H9), N32(H32), N27(H27), N50(H50), N4(H4), N71(H71A), N14(H14), N64(H64),
 N45(H45), N68(H68A), N5(H5), N63(H63A), N46(H46), N59(H59A), N40(H40),
 N65(H65), N33(H33), N58(H58), N60(H60A), N70(H70), N15(H15), N51(H51),
 N22(H22), N41(H41), N61(H61), N66(H66), N69(H69A), N23(H23), N52(H52),
 N16(H16), N25(H25), N10(H10), N24(H24), N35(H35), N28(H28), N6(H6), N11(H11),
 N48(H48), N47(H47), N42(H42), N34(H34), C134(H134), N17(H17), C235(H235),
 C26(H26), C25(H25A), C135(H135), N7(H7), C49(H49), N53(H53), N29(H29),
 N12(H12), C92(H92), N43(H43), C48(H48A), C109(H109), C174(H174), C91(H91),
 C71(H71), C89(H89), C8(H8), C218(H218), C28(H28A), N30(H30), C197(H197),
 C154(H154), C45(H45A), C175(H175), C234(H234), C198(H198), C43(H43A), C39(H39),
  C40(H40A), C42(H42A), C72(H72), C132(H132), C155(H155), C69(H69), C252(H252),
 C217(H217), C88(H88), C208(H208), C75(H75), C131(H131), C46(H46A), C172(H172),
 C171(H171), C152(H152), C108(H108), C68(H68), C6(H6A), C228(H228), C195(H195),
 C29(H29A), C212(H212), C237(H237), C178(H178), C52(H52A), C151(H151),
 C224(H224), C5(H5A), C231(H231), C9(H9A), C248(H248), C111(H111), C112(H112),
 C189(H189), C204(H204), C209(H209), C244(H244), C78(H78), C232(H232),
 C215(H215), C229(H229), C55(H55), C223(H223), C181(H181), C149(H149), C98(H98),
  C251(H251), C214(H214), C139(H139), C211(H211), C59(H59), C188(H188),
 C203(H203), C221(H221), C82(H82), C249(H249), C76(H76), C96(H96), C115(H115),
 C201(H201), C148(H148), C222(H222), C243(H243), C138(H138), C179(H179),
 C180(H180), C238(H238), C194(H194), C97(H97), C54(H54), C60(H60), C83(H83),
 C118(H118), C77(H77), C140(H140), C53(H53A), C241(H241), C95(H95), C141(H141),
 C185(H185), C32(H32A), C35(H35A), C34(H34A), C33(H33A), C63(H63), C242(H242),
 C202(H202), C86(H86), C116(H116), C186(H186), C117(H117), C13(H13), C12(H12A),
 C15(H15A), C14(H14A), C85(H85), C122(H122), C126(H126), C125(H125), C123(H123),
  C62(H62), C106(H106), C102(H102), C103(H103), C105(H105), C145(H145),
 C146(H146), C22(H22A), C23(H23A), C19(H19), C20(H20), C165(H165), C169(H169),
 C168(H168), C166(H166), C160(H160), C161(H161), C158(H158), C159(H159)
5.d Fitted hexagon refined as free rotating group:
 C43(C38,C39,C40,C41,C42), C32(C31,C36,C35,C34,C33), C13(C12,C11,C16,C15,C14),
 C122(C121,C126,C125,C124,C123), C106(C101,C102,C103,C104,C105), C21(C22,C23,
 C18,C19,C20), C165(C164,C169,C168,C167,C166), C160(C161,C162,C157,C158,C159)
5.e Tetrahedral OH refined with riding coordinates:
 O65(H65A)
5.f Idealised Me refined as rotating group:
 C303(H30G,H30H,H30I), C335(H33M,H33N,H33O), C342(H34D,H34E,H34F), C255(H25B,
 H25C,H25D), C327(H32N,H32O,H32P), C311(H31N,H31O,H31P), C331(H33B,H33C,H33D),
 C319(H31E,H31F,H31G), C339(H33T,H33U,H33V), C307(H30R,H30S,H30T), C254(H25G,
 H25H,H25I), C253(H25J,H25K,H25L), C258(H25M,H25N,H25O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
P2 P 0.31792(2) 0.24995(2) 0.20391(2) 0.084 Uani 1 1 d . . . . .
P1 P 0.34577(2) 0.06814(2) 0.57402(2) 0.084 Uani 1 1 d . . . . .
P3 P 0.58004(2) 0.19761(2) 0.57403(2) 0.085 Uani 1 1 d . . . . .
P4 P 0.39818(2) 0.48414(2) 0.57412(2) 0.084 Uani 1 1 d . . . . .
K4 K 0.250000 0.250000 0.000000 0.132 Uani 1 2 d S T P . .
O2 O 0.33213(2) 0.08536(4) 0.58963(3) 0.087 Uani 1 1 d . . . . .
O15 O 0.40056(2) 0.44896(4) 0.56078(3) 0.085 Uani 1 1 d . . . . .
O5 O 0.33170(2) 0.25011(4) 0.24538(3) 0.084 Uani 1 1 d . . . . .
O4 O 0.35585(2) 0.09591(3) 0.56098(3) 0.080 Uani 1 1 d . . . . .
O11 O 0.58617(2) 0.16089(4) 0.58987(3) 0.084 Uani 1 1 d . . . . .
O13 O 0.42114(2) 0.50406(4) 0.58937(3) 0.086 Uani 1 1 d . . . . .
O10 O 0.55451(2) 0.20525(4) 0.56042(3) 0.083 Uani 1 1 d . . . . .
O8 O 0.30897(2) 0.28684(4) 0.18980(3) 0.087 Uani 1 1 d . . . . .
O6 O 0.33381(2) 0.23815(4) 0.18976(3) 0.089 Uani 1 1 d . . . . .
O7 O 0.29726(2) 0.22509(4) 0.19012(3) 0.086 Uani 1 1 d . . . . .
O12 O 0.58448(2) 0.19986(4) 0.54244(3) 0.087 Uani 1 1 d . . . . .
O1 O 0.36548(2) 0.04557(4) 0.60301(4) 0.094 Uani 1 1 d . . . . .
O9 O 0.59595(2) 0.22343(4) 0.60324(4) 0.095 Uani 1 1 d . . . . .
O3 O 0.32907(2) 0.04459(4) 0.54277(4) 0.088 Uani 1 1 d . . . . .
O16 O 0.37881(2) 0.50531(4) 0.54214(3) 0.088 Uani 1 1 d . . . . .
O5AA O 0.40768(3) 0.19599(4) 0.28568(4) 0.102 Uani 1 1 d . . . . .
O49 O 0.28690(2) 0.18341(5) 0.28588(4) 0.106 Uani 1 1 d . . . . .
O14 O 0.39165(2) 0.48036(4) 0.60297(3) 0.095 Uani 1 1 d . . . . .
N9 N 0.38102(3) 0.39263(5) 0.58059(4) 0.081 Uani 1 1 d . . . . .
H9 H 0.382342 0.413778 0.573934 0.097 Uiso 1 1 calc R . . . .
O0BA O 0.34126(3) 0.37050(4) 0.28594(3) 0.104 Uani 1 1 d . . . . .
N32 N 0.37644(3) 0.44554(5) 0.47999(4) 0.086 Uani 1 1 d . . . . .
H32 H 0.385002 0.455321 0.501498 0.103 Uiso 1 1 calc R . . . .
O54 O 0.41389(3) 0.58115(5) 0.49568(4) 0.124 Uani 1 1 d . . . . .
N27 N 0.54588(3) 0.27236(5) 0.58035(4) 0.085 Uani 1 1 d . . . . .
H27 H 0.552481 0.256656 0.573543 0.103 Uiso 1 1 calc R . . . .
N57 N 0.45227(3) 0.21473(5) 0.60982(5) 0.099 Uani 1 1 d . . . . .
O61 O 0.32971(3) 0.20860(4) 0.57310(5) 0.112 Uani 1 1 d . . . . .
N50 N 0.31742(3) 0.19680(5) 0.27760(4) 0.087 Uani 1 1 d . . . . .
H50 H 0.320970 0.205790 0.262169 0.105 Uiso 1 1 calc R . . . .
N4 N 0.32852(3) 0.10162(5) 0.47958(4) 0.089 Uani 1 1 d . . . . .
H4 H 0.329770 0.099048 0.500896 0.107 Uiso 1 1 calc R . . . .
N71 N 0.28214(3) 0.04766(5) 0.51466(5) 0.095 Uani 1 1 d . . . . .
H71A H 0.297576 0.047285 0.527489 0.114 Uiso 1 1 calc R . . . .
N14 N 0.32888(3) 0.31461(5) 0.27837(4) 0.086 Uani 1 1 d . . . . .
H14 H 0.324188 0.296836 0.263258 0.103 Uiso 1 1 calc R . . . .
N64 N 0.54986(2) 0.11563(4) 0.57144(4) 0.084 Uani 1 1 d . . . . .
H64 H 0.559468 0.132416 0.573471 0.101 Uiso 1 1 calc R . . . .
O41 O 0.44065(3) 0.08409(6) 0.62840(4) 0.129 Uani 1 1 d . . . . .
N45 N 0.52460(3) 0.20241(5) 0.48025(4) 0.087 Uani 1 1 d . . . . .
H45 H 0.535892 0.195681 0.501914 0.105 Uiso 1 1 calc R . . . .
N68 N 0.35534(2) 0.16532(5) 0.58534(4) 0.083 Uani 1 1 d . . . . .
H68A H 0.356774 0.142495 0.586697 0.100 Uiso 1 1 calc R . . . .
N5 N 0.32758(3) 0.04360(5) 0.47871(5) 0.095 Uani 1 1 d . . . . .
H5 H 0.330602 0.045942 0.501136 0.114 Uiso 1 1 calc R . . . .
N63 N 0.53272(3) 0.15804(4) 0.58538(4) 0.081 Uani 1 1 d . . . . .
H63A H 0.544187 0.171079 0.587306 0.097 Uiso 1 1 calc R . . . .
N46 N 0.55353(3) 0.23032(5) 0.47862(4) 0.095 Uani 1 1 d . . . . .
H46 H 0.561809 0.222399 0.501047 0.114 Uiso 1 1 calc R . . . .
N59 N 0.45271(3) 0.48120(4) 0.57114(4) 0.084 Uani 1 1 d . . . . .
H59A H 0.440295 0.485955 0.572628 0.101 Uiso 1 1 calc R . . . .
N40 N 0.40320(3) 0.08521(5) 0.58045(4) 0.085 Uani 1 1 d . . . . .
H40 H 0.388592 0.080249 0.573676 0.102 Uiso 1 1 calc R . . . .
N65 N 0.57694(3) 0.10848(5) 0.54023(5) 0.094 Uani 1 1 d . . . . .
H65 H 0.578385 0.127417 0.552774 0.113 Uiso 1 1 calc R . . . .
N33 N 0.34723(3) 0.47603(5) 0.47902(5) 0.092 Uani 1 1 d . . . . .
H33 H 0.358057 0.481272 0.501540 0.110 Uiso 1 1 calc R . . . .
O58 O 0.58156(3) 0.08648(5) 0.49581(4) 0.126 Uani 1 1 d . . . . .
N58 N 0.44749(3) 0.42730(4) 0.58556(4) 0.083 Uani 1 1 d . . . . .
H58 H 0.436257 0.437427 0.587334 0.099 Uiso 1 1 calc R . . . .
N60 N 0.42763(3) 0.54065(5) 0.53996(4) 0.093 Uani 1 1 d . . . . .
H60A H 0.423730 0.526754 0.552313 0.111 Uiso 1 1 calc R . . . .
O53 O 0.47600(2) 0.43733(4) 0.57313(4) 0.109 Uani 1 1 d . . . . .
N55 N 0.43602(3) 0.26886(5) 0.60980(5) 0.098 Uani 1 1 d . . . . .
O62 O 0.25019(3) 0.08252(5) 0.49609(5) 0.125 Uani 1 1 d . . . . .
N70 N 0.28596(3) 0.10094(5) 0.54001(4) 0.092 Uani 1 1 d . . . . .
H70 H 0.301012 0.095825 0.551989 0.110 Uiso 1 1 calc R . . . .
N15 N 0.32954(3) 0.34309(5) 0.23222(4) 0.089 Uani 1 1 d . . . . .
H15 H 0.325831 0.322635 0.221413 0.107 Uiso 1 1 calc R . . . .
N51 N 0.28013(3) 0.20597(5) 0.23258(4) 0.095 Uani 1 1 d . . . . .
H51 H 0.287021 0.214885 0.221574 0.113 Uiso 1 1 calc R . . . .
N22 N 0.38191(3) 0.23830(5) 0.27795(4) 0.088 Uani 1 1 d . . . . .
H22 H 0.367872 0.246608 0.262530 0.106 Uiso 1 1 calc R . . . .
N56 N 0.47153(3) 0.26638(5) 0.61036(5) 0.097 Uani 1 1 d . . . . .
O57 O 0.51723(2) 0.10387(4) 0.57312(4) 0.109 Uani 1 1 d . . . . .
N41 N 0.41085(3) 0.06992(6) 0.63567(4) 0.099 Uani 1 1 d . . . . .
H41 H 0.395444 0.068646 0.624133 0.118 Uiso 1 1 calc R . . . .
N39 N 0.41746(3) 0.16604(5) 0.41462(5) 0.097 Uani 1 1 d . . . . .
O23 O 0.55187(3) 0.30530(5) 0.62790(4) 0.129 Uani 1 1 d . . . . .
N61 N 0.39040(3) 0.56033(5) 0.51520(5) 0.096 Uani 1 1 d . . . . .
H61 H 0.389344 0.543832 0.528522 0.115 Uiso 1 1 calc R . . . .
O6AA O 0.38527(3) 0.36133(5) 0.62834(4) 0.127 Uani 1 1 d . . . . .
N66 N 0.59274(3) 0.14153(5) 0.51511(5) 0.094 Uani 1 1 d . . . . .
H66 H 0.591759 0.158313 0.528231 0.113 Uiso 1 1 calc R . . . .
N69 N 0.31844(3) 0.15349(5) 0.57174(4) 0.087 Uani 1 1 d . . . . .
H69A H 0.323197 0.131753 0.573953 0.105 Uiso 1 1 calc R . . . .
N23 N 0.37283(3) 0.20088(5) 0.23236(4) 0.094 Uani 1 1 d . . . . .
H23 H 0.359236 0.211740 0.221726 0.113 Uiso 1 1 calc R . . . .
K1 K 0.55610(2) 0.65774(4) 0.67505(4) 0.280 Uani 1 1 d . . . . .
N52 N 0.25520(3) 0.25247(5) 0.17649(5) 0.096 Uani 1 1 d . . . . .
H52 H 0.268870 0.246742 0.179414 0.115 Uiso 1 1 calc R . . . .
N16 N 0.33728(3) 0.32891(5) 0.17668(4) 0.094 Uani 1 1 d . . . . .
H16 H 0.329508 0.312608 0.180525 0.113 Uiso 1 1 calc R . . . .
N38 N 0.43463(3) 0.14598(6) 0.47486(4) 0.097 Uani 1 1 d . . . . .
N3 N 0.34444(3) 0.30544(5) 0.43632(4) 0.091 Uani 1 1 d . . . . .
O1BA O 0.36212(3) 0.33845(5) 0.15649(4) 0.119 Uani 1 1 d . . . . .
K3 K 0.23063(2) 0.16748(4) 0.67525(3) 0.276 Uani 1 1 d . . . . .
O45 O 0.51660(3) 0.23266(5) 0.42965(4) 0.118 Uani 1 1 d . . . . .
N20 N 0.44864(3) 0.29885(5) 0.43628(4) 0.096 Uani 1 1 d . . . . .
N37 N 0.39277(3) 0.14523(5) 0.43584(4) 0.091 Uani 1 1 d . . . . .
N25 N 0.29648(3) 0.16116(5) 0.16075(4) 0.096 Uani 1 1 d . . . . .
H25 H 0.296786 0.183843 0.163904 0.115 Uiso 1 1 calc R . . . .
N10 N 0.39770(3) 0.41626(5) 0.63584(4) 0.101 Uani 1 1 d . . . . .
H10 H 0.399172 0.434065 0.624252 0.121 Uiso 1 1 calc R . . . .
N2 N 0.33195(3) 0.24852(5) 0.41464(4) 0.094 Uani 1 1 d . . . . .
O4AA O 0.31629(3) 0.11599(5) 0.15658(4) 0.118 Uani 1 1 d . . . . .
O27 O 0.33998(3) 0.44423(5) 0.42988(5) 0.124 Uani 1 1 d . . . . .
N24 N 0.33446(3) 0.16856(5) 0.17650(4) 0.096 Uani 1 1 d . . . . .
H24 H 0.332289 0.190488 0.180002 0.116 Uiso 1 1 calc R . . . .
O50 O 0.22795(3) 0.29562(5) 0.15667(5) 0.119 Uani 1 1 d . . . . .
N21 N 0.44686(3) 0.34155(5) 0.47415(4) 0.102 Uani 1 1 d . . . . .
N35 N 0.34569(3) 0.48879(5) 0.58558(5) 0.126 Uani 1 1 d . . . . .
H35 H 0.359839 0.488562 0.588716 0.152 Uiso 1 1 calc R . . . .
N19 N 0.41565(3) 0.33538(5) 0.41461(4) 0.096 Uani 1 1 d . . . . .
N28 N 0.57757(3) 0.26338(5) 0.63567(5) 0.105 Uani 1 1 d . . . . .
H28 H 0.580541 0.247488 0.623809 0.126 Uiso 1 1 calc R . . . .
C176 C 0.29388(3) 0.19449(6) 0.26677(5) 0.090 Uani 1 1 d . . . . .
C90 C 0.52451(3) 0.28472(5) 0.55455(5) 0.082 Uani 1 1 d . . . . .
O17 O 0.32311(3) 0.07328(5) 0.42995(4) 0.120 Uani 1 1 d . . . . .
C130 C 0.41054(3) 0.12413(7) 0.49662(5) 0.091 Uani 1 1 d . . . . .
C93 C 0.55796(4) 0.28244(6) 0.61613(5) 0.093 Uani 1 1 d . . . . .
C246 C 0.27153(4) 0.07772(7) 0.51577(6) 0.103 Uani 1 1 d . . . . .
N6 N 0.34792(3) -0.01034(5) 0.52581(5) 0.114 Uani 1 1 d . . . . .
H6 H 0.343719 0.007857 0.533596 0.136 Uiso 1 1 calc R . . . .
N1 N 0.34322(3) 0.26271(5) 0.47465(4) 0.098 Uani 1 1 d . . . . .
N11 N 0.42869(3) 0.46965(6) 0.67250(4) 0.111 Uani 1 1 d . . . . .
H11 H 0.418621 0.473922 0.649365 0.133 Uiso 1 1 calc R . . . .
C110 C 0.38753(3) 0.42242(6) 0.46921(5) 0.085 Uani 1 1 d . . . . .
C27 C 0.37243(3) 0.36705(6) 0.55399(5) 0.087 Uani 1 1 d . . . . .
N48 N 0.61446(3) 0.27985(5) 0.58524(7) 0.125 Uani 1 1 d . . . . .
H48 H 0.609158 0.259899 0.588236 0.149 Uiso 1 1 calc R . . . .
C136 C 0.42004(4) 0.07959(7) 0.61619(5) 0.093 Uani 1 1 d . . . . .
C50 C 0.33372(4) 0.34468(6) 0.26694(5) 0.093 Uani 1 1 d . . . . .
N47 N 0.59436(3) 0.26436(5) 0.52583(6) 0.113 Uani 1 1 d . . . . .
H47 H 0.591368 0.245193 0.533943 0.135 Uiso 1 1 calc R . . . .
C226 C 0.58332(4) 0.11067(6) 0.51579(6) 0.098 Uani 1 1 d . . . . .
C133 C 0.40743(3) 0.09823(6) 0.55391(5) 0.084 Uani 1 1 d . . . . .
N42 N 0.38696(3) 0.07155(6) 0.67253(4) 0.116 Uani 1 1 d . . . . .
H42 H 0.378386 0.065753 0.649414 0.140 Uiso 1 1 calc R . . . .
K2 K 0.63785(3) -0.07572(4) 0.67481(3) 0.275 Uani 1 1 d . . . . .
C192 C 0.43643(4) 0.23457(6) 0.60984(6) 0.096 Uani 1 1 d . . . . .
C24 C 0.35506(4) 0.32003(6) 0.49687(5) 0.090 Uani 1 1 d . . . . .
N34 N 0.33363(3) 0.49601(5) 0.52581(6) 0.115 Uani 1 1 d . . . . .
H34 H 0.348716 0.496450 0.533523 0.139 Uiso 1 1 calc R . . . .
C196 C 0.45068(3) 0.39168(6) 0.59248(5) 0.084 Uani 1 1 d . . . . .
C191 C 0.46941(4) 0.23207(6) 0.60955(6) 0.095 Uani 1 1 d . . . . .
C73 C 0.38904(4) 0.21008(6) 0.26697(5) 0.091 Uani 1 1 d . . . . .
C134 C 0.42907(3) 0.10507(6) 0.55880(5) 0.092 Uani 1 1 d . . . . .
H134 H 0.442889 0.101161 0.581809 0.111 Uiso 1 1 calc R . . . .
N17 N 0.35175(3) 0.28390(6) 0.16092(4) 0.103 Uani 1 1 d . . . . .
H17 H 0.341984 0.271710 0.164641 0.123 Uiso 1 1 calc R . . . .
C173 C 0.33566(3) 0.18587(6) 0.31109(5) 0.085 Uani 1 1 d . . . . .
C30 C 0.38765(4) 0.38798(6) 0.61646(5) 0.097 Uani 1 1 d . . . . .
C247 C 0.27106(3) 0.01769(7) 0.49537(6) 0.097 Uani 1 1 d . . . . .
C235 C 0.37588(4) 0.21954(6) 0.59309(6) 0.096 Uani 1 1 d . . . . .
H235 H 0.362511 0.232886 0.588197 0.115 Uiso 1 1 calc R . . . .
C26 C 0.36736(4) 0.33317(6) 0.55897(5) 0.093 Uani 1 1 d . . . . .
H26 H 0.369870 0.325810 0.581894 0.111 Uiso 1 1 calc R . . . .
C236 C 0.37487(3) 0.18409(6) 0.59239(5) 0.082 Uani 1 1 d . . . . .
C227 C 0.60393(3) 0.15005(6) 0.49593(5) 0.092 Uani 1 1 d . . . . .
C25 C 0.35874(4) 0.31078(6) 0.53047(5) 0.095 Uani 1 1 d . . . . .
H25A H 0.355078 0.287635 0.533820 0.114 Uiso 1 1 calc R . . . .
C135 C 0.43061(4) 0.11754(7) 0.53030(5) 0.097 Uani 1 1 d . . . . .
H135 H 0.445647 0.121814 0.533482 0.116 Uiso 1 1 calc R . . . .
C10 C 0.32582(4) 0.07227(6) 0.46051(5) 0.094 Uani 1 1 d . . . . .
N7 N 0.37517(3) -0.01842(5) 0.58465(6) 0.125 Uani 1 1 d . . . . .
H7 H 0.369632 0.001268 0.587713 0.150 Uiso 1 1 calc R . . . .
C156 C 0.53067(4) 0.22309(6) 0.45950(5) 0.091 Uani 1 1 d . . . . .
C113 C 0.35326(4) 0.45456(6) 0.46011(6) 0.096 Uani 1 1 d . . . . .
C49 C 0.33851(4) 0.32400(6) 0.37057(5) 0.094 Uani 1 1 d . . . . .
H49 H 0.343005 0.340949 0.389215 0.113 Uiso 1 1 calc R . . . .
C206 C 0.41019(4) 0.56246(6) 0.51457(6) 0.103 Uani 1 1 d . . . . .
C170 C 0.37569(4) 0.16680(6) 0.37574(5) 0.088 Uani 1 1 d . . . . .
N53 N 0.26278(3) 0.30541(6) 0.16140(5) 0.107 Uani 1 1 d . . . . .
H53 H 0.275529 0.294811 0.164976 0.128 Uiso 1 1 calc R . . . .
C239 C 0.33407(4) 0.17839(6) 0.57651(5) 0.090 Uani 1 1 d . . . . .
C216 C 0.51650(3) 0.17400(6) 0.59228(5) 0.084 Uani 1 1 d . . . . .
C240 C 0.29578(3) 0.15863(6) 0.56375(6) 0.092 Uani 1 1 d . . . . .
O56 O 0.29504(3) 0.63837(6) 0.44553(6) 0.147 Uani 1 1 d . . . . .
N29 N 0.60658(4) 0.20863(6) 0.67234(5) 0.118 Uani 1 1 d . . . . .
H29 H 0.603598 0.210010 0.649869 0.142 Uiso 1 1 calc R . . . .
N12 N 0.45173(4) 0.50447(6) 0.66291(5) 0.127 Uani 1 1 d . . . . .
H12 H 0.439384 0.506313 0.640816 0.152 Uiso 1 1 calc R . . . .
O28 O 0.30712(3) 0.48741(6) 0.54338(5) 0.157 Uani 1 1 d . . . . .
C92 C 0.49101(4) 0.32162(7) 0.53020(5) 0.095 Uani 1 1 d . . . . .
H92 H 0.482685 0.339847 0.533702 0.114 Uiso 1 1 calc R . . . .
O60 O 0.64448(3) 0.21100(5) 0.44525(5) 0.145 Uani 1 1 d . . . . .
C153 C 0.50216(4) 0.19197(6) 0.46893(5) 0.086 Uani 1 1 d . . . . .
N43 N 0.35364(3) 0.09343(7) 0.66307(5) 0.123 Uani 1 1 d . . . . .
H43 H 0.348022 0.085753 0.640745 0.148 Uiso 1 1 calc R . . . .
C48 C 0.33739(4) 0.33350(7) 0.33771(5) 0.092 Uani 1 1 d . . . . .
H48A H 0.341342 0.356465 0.334391 0.111 Uiso 1 1 calc R . . . .
C193 C 0.45387(4) 0.32119(6) 0.60638(6) 0.096 Uani 1 1 d . . . . .
C190 C 0.45449(4) 0.28361(7) 0.61025(6) 0.099 Uani 1 1 d . . . . .
C219 C 0.53228(3) 0.12399(6) 0.57593(5) 0.089 Uani 1 1 d . . . . .
C67 C 0.41667(4) 0.29227(6) 0.37558(5) 0.092 Uani 1 1 d . . . . .
C87 C 0.48131(4) 0.30612(6) 0.49723(5) 0.091 Uani 1 1 d . . . . .
C109 C 0.37836(4) 0.40846(7) 0.43513(5) 0.094 Uani 1 1 d . . . . .
H109 H 0.362981 0.414821 0.416318 0.113 Uiso 1 1 calc R . . . .
C174 C 0.33369(4) 0.17052(6) 0.33818(5) 0.094 Uani 1 1 d . . . . .
H174 H 0.318664 0.166296 0.335059 0.113 Uiso 1 1 calc R . . . .
C91 C 0.51220(4) 0.31193(6) 0.55829(5) 0.093 Uani 1 1 d . . . . .
H91 H 0.518750 0.323913 0.580895 0.112 Uiso 1 1 calc R . . . .
C3 C 0.34682(4) 0.29420(6) 0.46810(5) 0.092 Uani 1 1 d . . . . .
C71 C 0.41663(4) 0.24617(6) 0.33749(5) 0.092 Uani 1 1 d . . . . .
H71 H 0.424542 0.227394 0.333870 0.111 Uiso 1 1 calc R . . . .
O24 O 0.61620(5) 0.17057(7) 0.71783(4) 0.180 Uani 1 1 d . . . . .
C207 C 0.37123(4) 0.58264(6) 0.49606(6) 0.095 Uani 1 1 d . . . . .
C7 C 0.32952(4) 0.13475(6) 0.46931(6) 0.093 Uani 1 1 d . . . . .
C205 C 0.45035(4) 0.53866(6) 0.54768(5) 0.097 Uani 1 1 d . . . . .
O7AA O 0.46576(4) 0.48022(8) 0.71801(5) 0.193 Uani 1 1 d . . . . .
C89 C 0.51419(4) 0.26967(6) 0.51985(5) 0.096 Uani 1 1 d . . . . .
H89 H 0.522450 0.251922 0.515544 0.115 Uiso 1 1 calc R . . . .
C8 C 0.32380(4) 0.14531(6) 0.43446(5) 0.095 Uani 1 1 d . . . . .
H8 H 0.318776 0.128687 0.415392 0.114 Uiso 1 1 calc R . . . .
C218 C 0.48378(4) 0.17644(6) 0.60047(6) 0.100 Uani 1 1 d . . . . .
H218 H 0.471515 0.164890 0.601588 0.120 Uiso 1 1 calc R . . . .
C65 C 0.45803(4) 0.31643(7) 0.46841(5) 0.098 Uani 1 1 d . . . . .
C74 C 0.37639(4) 0.17485(7) 0.21221(5) 0.098 Uani 1 1 d . . . . .
C47 C 0.33061(4) 0.30936(6) 0.31128(5) 0.088 Uani 1 1 d . . . . .
C64 C 0.42732(4) 0.30970(6) 0.41081(5) 0.093 Uani 1 1 d . . . . .
C28 C 0.36860(4) 0.37607(7) 0.52071(5) 0.098 Uani 1 1 d . . . . .
H28A H 0.371835 0.399307 0.516871 0.118 Uiso 1 1 calc R . . . .
C70 C 0.39466(4) 0.25515(6) 0.31106(5) 0.088 Uani 1 1 d . . . . .
O18 O 0.37453(3) -0.05472(5) 0.54298(5) 0.165 Uani 1 1 d . . . . .
C199 C 0.46040(3) 0.44795(6) 0.57619(5) 0.090 Uani 1 1 d . . . . .
C213 C 0.48668(4) 0.21189(6) 0.60552(6) 0.099 Uani 1 1 d . . . . .
N30 N 0.60803(4) 0.15193(6) 0.66248(6) 0.129 Uani 1 1 d . . . . .
H30 H 0.605685 0.159111 0.641373 0.155 Uiso 1 1 calc R . . . .
C44 C 0.33322(4) 0.29074(6) 0.37588(5) 0.088 Uani 1 1 d . . . . .
C200 C 0.46375(3) 0.50894(6) 0.56351(5) 0.096 Uani 1 1 d . . . . .
C177 C 0.25509(4) 0.20475(7) 0.21274(6) 0.099 Uani 1 1 d . . . . .
C197 C 0.46848(4) 0.37301(6) 0.59330(6) 0.092 Uani 1 1 d . . . . .
H197 H 0.479556 0.384004 0.588795 0.111 Uiso 1 1 calc R . . . .
C245 C 0.27950(3) 0.13280(6) 0.54831(6) 0.093 Uani 1 1 d . . . . .
C51 C 0.33066(4) 0.37084(7) 0.21270(5) 0.100 Uani 1 1 d . . . . .
C154 C 0.48286(4) 0.19558(6) 0.43505(5) 0.097 Uani 1 1 d . . . . .
H154 H 0.484323 0.206206 0.416276 0.116 Uiso 1 1 calc R . . . .
C45 C 0.32615(4) 0.26644(7) 0.34812(5) 0.109 Uani 1 1 d . . . . .
H45A H 0.321694 0.243578 0.350756 0.130 Uiso 1 1 calc R . . . .
C175 C 0.35376(4) 0.16130(6) 0.36997(5) 0.095 Uani 1 1 d . . . . .
H175 H 0.352308 0.150632 0.388731 0.114 Uiso 1 1 calc R . . . .
C234 C 0.39663(3) 0.23614(6) 0.60102(6) 0.098 Uani 1 1 d . . . . .
H234 H 0.397653 0.260860 0.602702 0.117 Uiso 1 1 calc R . . . .
C198 C 0.46994(4) 0.33779(6) 0.60084(6) 0.099 Uani 1 1 d . . . . .
H198 H 0.482514 0.324686 0.602217 0.119 Uiso 1 1 calc R . . . .
C128 C 0.43545(4) 0.15990(7) 0.44688(5) 0.096 Uani 1 1 d . . . . .
C43 C 0.46918(2) 0.54286(4) 0.64124(3) 0.104 Uani 1 1 d . . . . .
H43A H 0.454533 0.543803 0.618898 0.124 Uiso 1 1 calc R . . . .
C38 C 0.47160(4) 0.52210(6) 0.67045(4) 0.154 Uani 1 1 d G . . . .
C39 C 0.49349(4) 0.52069(9) 0.70383(4) 0.254 Uani 1 1 d G . . . .
H39 H 0.495112 0.506807 0.723376 0.305 Uiso 1 1 calc R . . . .
C40 C 0.51296(3) 0.54003(11) 0.70801(5) 0.263 Uani 1 1 d G . . . .
H40A H 0.527611 0.539088 0.730348 0.316 Uiso 1 1 calc R . . . .
C41 C 0.51054(3) 0.56079(10) 0.67880(6) 0.226 Uani 1 1 d G . . . .
C42 C 0.48865(3) 0.56220(6) 0.64541(5) 0.127 Uani 1 1 d G . . . .
H42A H 0.487033 0.576085 0.625870 0.153 Uiso 1 1 calc R . . . .
O42 O 0.38579(4) 0.09809(9) 0.71832(5) 0.186 Uani 1 1 d . . . . .
C72 C 0.42776(4) 0.26512(6) 0.37077(6) 0.099 Uani 1 1 d . . . . .
H72 H 0.443070 0.258668 0.389723 0.118 Uiso 1 1 calc R . . . .
N67 N 0.64072(4) 0.18066(7) 0.44622(5) 0.138 Uani 1 1 d . . . . .
C132 C 0.38760(4) 0.10432(7) 0.52050(5) 0.097 Uani 1 1 d . . . . .
H132 H 0.372486 0.099942 0.516948 0.117 Uiso 1 1 calc R . . . .
O21 O 0.19626(4) 0.11887(7) 0.12610(7) 0.179 Uani 1 1 d . . . . .
C155 C 0.46169(4) 0.18424(7) 0.42783(5) 0.098 Uani 1 1 d . . . . .
H155 H 0.448522 0.186292 0.403773 0.117 Uiso 1 1 calc R . . . .
C69 C 0.38341(4) 0.28240(7) 0.31630(5) 0.103 Uani 1 1 d . . . . .
H69 H 0.367950 0.288631 0.297674 0.124 Uiso 1 1 calc R . . . .
O3BA O 0.40560(4) 0.17306(7) 0.12685(6) 0.178 Uani 1 1 d . . . . .
C252 C 0.28410(3) -0.00591(7) 0.49074(6) 0.100 Uani 1 1 d . . . . .
H252 H 0.299973 -0.000486 0.498618 0.120 Uiso 1 1 calc R . . . .
C225 C 0.56807(4) 0.07864(6) 0.54798(6) 0.099 Uani 1 1 d . . . . .
C217 C 0.49912(3) 0.15764(6) 0.59366(6) 0.093 Uani 1 1 d . . . . .
H217 H 0.497246 0.133131 0.589984 0.112 Uiso 1 1 calc R . . . .
O52 O 0.27461(4) 0.45798(7) 0.12572(7) 0.185 Uani 1 1 d . . . . .
C94 C 0.59385(4) 0.26647(7) 0.67344(6) 0.109 Uani 1 1 d . . . . .
C88 C 0.49306(4) 0.27955(6) 0.49264(6) 0.105 Uani 1 1 d . . . . .
H88 H 0.486187 0.267877 0.469831 0.125 Uiso 1 1 calc R . . . .
C208 C 0.35063(4) 0.57226(6) 0.49119(6) 0.102 Uani 1 1 d . . . . .
H208 H 0.349300 0.549681 0.499121 0.122 Uiso 1 1 calc R . . . .
O59 O 0.64819(4) 0.15772(7) 0.43477(5) 0.159 Uani 1 1 d . . . . .
C75 C 0.39850(4) 0.16637(8) 0.22024(6) 0.119 Uani 1 1 d . . . . .
H75 H 0.411871 0.178330 0.238804 0.143 Uiso 1 1 calc R . . . .
C57 C 0.35083(4) 0.31911(7) 0.16407(6) 0.101 Uani 1 1 d . . . . .
N62 N 0.31261(4) 0.64787(6) 0.44655(7) 0.135 Uani 1 1 d . . . . .
C129 C 0.39630(4) 0.15903(6) 0.41040(5) 0.095 Uani 1 1 d . . . . .
C137 C 0.42305(4) 0.06138(7) 0.67301(6) 0.104 Uani 1 1 d . . . . .
O64 O 0.25579(3) -0.09915(6) 0.44572(5) 0.147 Uani 1 1 d . . . . .
C4 C 0.33295(4) 0.20418(6) 0.45430(5) 0.095 Uani 1 1 d . . . . .
C107 C 0.41283(3) 0.37571(7) 0.45421(5) 0.092 Uani 1 1 d . . . . .
C131 C 0.38973(4) 0.11662(7) 0.49263(5) 0.103 Uani 1 1 d . . . . .
H131 H 0.375920 0.120005 0.469481 0.123 Uiso 1 1 calc R . . . .
O63 O 0.22226(3) -0.08375(6) 0.43553(6) 0.152 Uani 1 1 d . . . . .
C66 C 0.42584(4) 0.34979(7) 0.44722(5) 0.096 Uani 1 1 d . . . . .
C2 C 0.33634(4) 0.28115(6) 0.41034(5) 0.091 Uani 1 1 d . . . . .
C46 C 0.32567(4) 0.27569(6) 0.31710(5) 0.105 Uani 1 1 d . . . . .
H46A H 0.321824 0.258539 0.298850 0.125 Uiso 1 1 calc R . . . .
C220 C 0.55437(4) 0.08233(6) 0.56373(6) 0.095 Uani 1 1 d . . . . .
C172 C 0.35760(4) 0.19149(7) 0.31662(6) 0.105 Uani 1 1 d . . . . .
H172 H 0.359091 0.202051 0.297846 0.126 Uiso 1 1 calc R . . . .
C171 C 0.37737(4) 0.18231(7) 0.34839(6) 0.109 Uani 1 1 d . . . . .
H171 H 0.392391 0.186690 0.351583 0.131 Uiso 1 1 calc R . . . .
C80 C 0.31610(4) 0.14633(7) 0.16430(6) 0.103 Uani 1 1 d . . . . .
C152 C 0.49972(4) 0.17761(7) 0.49581(6) 0.101 Uani 1 1 d . . . . .
H152 H 0.513108 0.175356 0.519622 0.122 Uiso 1 1 calc R . . . .
C108 C 0.39096(4) 0.38577(7) 0.42806(5) 0.095 Uani 1 1 d . . . . .
H108 H 0.384359 0.376585 0.404136 0.114 Uiso 1 1 calc R . . . .
C68 C 0.39442(4) 0.30072(8) 0.34840(6) 0.112 Uani 1 1 d . . . . .
H68 H 0.386463 0.319583 0.351799 0.135 Uiso 1 1 calc R . . . .
C6 C 0.33705(4) 0.16039(6) 0.49641(5) 0.102 Uani 1 1 d . . . . .
H6A H 0.341399 0.153852 0.520486 0.122 Uiso 1 1 calc R . . . .
C150 C 0.45878(4) 0.16976(7) 0.45459(5) 0.098 Uani 1 1 d . . . . .
O55 O 0.31463(4) 0.67602(6) 0.43468(7) 0.165 Uani 1 1 d . . . . .
C228 C 0.60650(4) 0.18375(6) 0.49159(7) 0.106 Uani 1 1 d . . . . .
H228 H 0.599894 0.200756 0.499836 0.128 Uiso 1 1 calc R . . . .
C195 C 0.43509(4) 0.37594(6) 0.59877(7) 0.109 Uani 1 1 d . . . . .
H195 H 0.423022 0.389352 0.598638 0.131 Uiso 1 1 calc R . . . .
C127 C 0.41348(4) 0.13872(7) 0.46827(6) 0.101 Uani 1 1 d . . . . .
C233 C 0.41572(4) 0.21691(6) 0.60643(6) 0.098 Uani 1 1 d . . . . .
C29 C 0.36043(4) 0.35333(7) 0.49317(6) 0.108 Uani 1 1 d . . . . .
H29A H 0.358339 0.360640 0.470484 0.130 Uiso 1 1 calc R . . . .
O46 O 0.61179(3) 0.31715(5) 0.54233(7) 0.167 Uani 1 1 d . . . . .
C1 C 0.33590(4) 0.24062(6) 0.44728(5) 0.096 Uani 1 1 d . . . . .
N26 N 0.21233(5) 0.10103(7) 0.13311(8) 0.164 Uani 1 1 d . . . . .
C79 C 0.35634(4) 0.15862(7) 0.18373(6) 0.103 Uani 1 1 d . . . . .
C184 C 0.26118(4) 0.34018(7) 0.15342(6) 0.104 Uani 1 1 d . . . . .
C212 C 0.37312(4) 0.61538(6) 0.48301(6) 0.106 Uani 1 1 d . . . . .
H212 H 0.387412 0.622483 0.484900 0.127 Uiso 1 1 calc R . . . .
C182 C 0.24335(4) 0.22778(7) 0.18437(6) 0.102 Uani 1 1 d . . . . .
C237 C 0.39359(4) 0.16571(6) 0.59861(7) 0.105 Uani 1 1 d . . . . .
H237 H 0.392799 0.140948 0.598237 0.126 Uiso 1 1 calc R . . . .
C81 C 0.27596(4) 0.14390(7) 0.15263(6) 0.110 Uani 1 1 d . . . . .
C178 C 0.24352(4) 0.17952(8) 0.21992(7) 0.116 Uani 1 1 d . . . . .
H178 H 0.252082 0.162381 0.238057 0.140 Uiso 1 1 calc R . . . .
C52 C 0.32822(5) 0.40449(7) 0.21988(7) 0.117 Uani 1 1 d . . . . .
H52A H 0.325366 0.409481 0.238989 0.141 Uiso 1 1 calc R . . . .
C210 C 0.33300(4) 0.62559(6) 0.46355(7) 0.108 Uani 1 1 d . . . . .
C151 C 0.47769(4) 0.16600(8) 0.48896(6) 0.114 Uani 1 1 d . . . . .
H151 H 0.476059 0.155841 0.507764 0.137 Uiso 1 1 calc R . . . .
C183 C 0.24693(4) 0.28500(7) 0.16451(6) 0.105 Uani 1 1 d . . . . .
C37 C 0.44972(5) 0.48406(9) 0.68747(6) 0.133 Uani 1 1 d . . . . .
N72 N 0.24317(4) -0.07822(8) 0.44711(6) 0.139 Uani 1 1 d . . . . .
C224 C 0.57298(4) 0.04609(6) 0.54188(7) 0.114 Uani 1 1 d . . . . .
H224 H 0.582335 0.043588 0.531134 0.136 Uiso 1 1 calc R . . . .
C56 C 0.33444(4) 0.36338(7) 0.18433(6) 0.107 Uani 1 1 d . . . . .
C5 C 0.33823(5) 0.19449(7) 0.48874(6) 0.110 Uani 1 1 d . . . . .
H5A H 0.342696 0.211687 0.507150 0.132 Uiso 1 1 calc R . . . .
C231 C 0.62587(4) 0.13524(8) 0.46754(6) 0.113 Uani 1 1 d . . . . .
H231 H 0.632947 0.118524 0.459794 0.135 Uiso 1 1 calc R . . . .
C9 C 0.32550(4) 0.17926(7) 0.42818(5) 0.098 Uani 1 1 d . . . . .
H9A H 0.321261 0.186121 0.404230 0.117 Uiso 1 1 calc R . . . .
C230 C 0.62769(4) 0.16936(7) 0.46305(6) 0.109 Uani 1 1 d . . . . .
C248 C 0.24743(4) 0.00992(8) 0.48386(6) 0.109 Uani 1 1 d . . . . .
H248 H 0.237999 0.026190 0.487405 0.131 Uiso 1 1 calc R . . . .
C58 C 0.36614(4) 0.26461(8) 0.15256(6) 0.109 Uani 1 1 d . . . . .
C250 C 0.25258(4) -0.04569(7) 0.46360(6) 0.107 Uani 1 1 d . . . . .
C111 C 0.40919(4) 0.41259(7) 0.49585(6) 0.107 Uani 1 1 d . . . . .
H111 H 0.415640 0.421803 0.519735 0.128 Uiso 1 1 calc R . . . .
C112 C 0.42192(4) 0.38932(8) 0.48855(6) 0.117 Uani 1 1 d . . . . .
H112 H 0.437183 0.382577 0.507446 0.140 Uiso 1 1 calc R . . . .
C143 C 0.37635(5) 0.08782(9) 0.68633(6) 0.130 Uani 1 1 d . . . . .
C189 C 0.27655(5) 0.35355(8) 0.14509(7) 0.118 Uani 1 1 d . . . . .
H189 H 0.287488 0.339001 0.143280 0.142 Uiso 1 1 calc R . . . .
C142 C 0.41110(5) 0.06203(8) 0.69086(6) 0.121 Uani 1 1 d . . . . .
C114 C 0.32486(4) 0.49040(6) 0.46496(8) 0.118 Uani 1 1 d . . . . .
C204 C 0.46149(4) 0.56543(7) 0.54234(6) 0.120 Uani 1 1 d . . . . .
H204 H 0.453096 0.586619 0.532776 0.144 Uiso 1 1 calc R . . . .
C209 C 0.33164(5) 0.59336(7) 0.47516(7) 0.112 Uani 1 1 d . . . . .
H209 H 0.317146 0.585465 0.472008 0.134 Uiso 1 1 calc R . . . .
C244 C 0.25731(4) 0.13731(7) 0.54173(7) 0.119 Uani 1 1 d . . . . .
H244 H 0.246046 0.119145 0.530734 0.143 Uiso 1 1 calc R . . . .
C78 C 0.35970(5) 0.13361(8) 0.16365(6) 0.128 Uani 1 1 d . . . . .
H78 H 0.346356 0.122512 0.144078 0.153 Uiso 1 1 calc R . . . .
C120 C 0.32691(4) 0.49066(7) 0.54960(8) 0.145 Uani 1 1 d . . . . .
C232 C 0.61313(4) 0.12459(7) 0.48414(7) 0.112 Uani 1 1 d . . . . .
H232 H 0.610989 0.100559 0.487059 0.134 Uiso 1 1 calc R . . . .
O43 O 0.26558(4) 0.15852(8) 0.65883(6) 0.192 Uani 1 1 d . . . . .
C100 C 0.60980(6) 0.17618(8) 0.68849(7) 0.144 Uani 1 1 d . . . . .
C215 C 0.51974(4) 0.20957(6) 0.59900(6) 0.106 Uani 1 1 d . . . . .
H215 H 0.532594 0.220962 0.599490 0.127 Uiso 1 1 calc R . . . .
O25 O 0.61654(5) -0.00899(6) 0.65890(6) 0.187 Uani 1 1 d . . . . .
C99 C 0.60803(5) 0.24004(8) 0.69165(7) 0.122 Uani 1 1 d . . . . .
C229 C 0.61880(4) 0.19426(7) 0.47506(6) 0.112 Uani 1 1 d . . . . .
H229 H 0.620938 0.218313 0.472231 0.134 Uiso 1 1 calc R . . . .
C55 C 0.33516(5) 0.39122(8) 0.16384(6) 0.124 Uani 1 1 d . . . . .
H55 H 0.337742 0.386866 0.144346 0.149 Uiso 1 1 calc R . . . .
C119 C 0.31804(4) 0.50079(7) 0.49020(9) 0.126 Uani 1 1 d . . . . .
C223 C 0.56554(4) 0.01750(7) 0.55000(8) 0.131 Uani 1 1 d . . . . .
H223 H 0.569328 -0.004830 0.544824 0.158 Uiso 1 1 calc R . . . .
C181 C 0.21855(5) 0.22550(9) 0.16430(8) 0.128 Uani 1 1 d . . . . .
H181 H 0.209878 0.241966 0.145437 0.154 Uiso 1 1 calc R . . . .
C17 C 0.36647(4) -0.02955(7) 0.55082(7) 0.133 Uani 1 1 d . . . . .
C149 C 0.31472(4) 0.11335(8) 0.64186(6) 0.113 Uani 1 1 d . . . . .
H149 H 0.310529 0.103546 0.618907 0.136 Uiso 1 1 calc R . . . .
C98 C 0.62535(6) 0.24373(9) 0.72727(8) 0.155 Uani 1 1 d . . . . .
H98 H 0.635685 0.224882 0.739878 0.186 Uiso 1 1 calc R . . . .
C251 C 0.27538(4) -0.03724(8) 0.47522(6) 0.115 Uani 1 1 d . . . . .
H251 H 0.285114 -0.053464 0.472346 0.138 Uiso 1 1 calc R . . . .
O9AA O 0.52567(4) 0.59964(10) 0.65922(7) 0.211 Uani 1 1 d . . . . .
C214 C 0.50481(4) 0.22794(7) 0.60481(7) 0.118 Uani 1 1 d . . . . .
H214 H 0.506856 0.252430 0.608485 0.141 Uiso 1 1 calc R . . . .
C139 C 0.45767(5) 0.04661(11) 0.72824(7) 0.155 Uani 1 1 d . . . . .
H139 H 0.474226 0.043488 0.741703 0.186 Uiso 1 1 calc R . . . .
C211 C 0.35403(5) 0.63659(7) 0.46764(7) 0.121 Uani 1 1 d . . . . .
H211 H 0.355132 0.659230 0.459623 0.145 Uiso 1 1 calc R . . . .
C59 C 0.36185(5) 0.23049(8) 0.14549(6) 0.126 Uani 1 1 d . . . . .
H59 H 0.348590 0.220525 0.144983 0.152 Uiso 1 1 calc R . . . .
C61 C 0.39538(4) 0.22513(8) 0.14118(7) 0.126 Uani 1 1 d D . . . .
C188 C 0.27593(5) 0.39061(8) 0.13898(8) 0.132 Uani 1 1 d . . . . .
H188 H 0.287019 0.400880 0.134065 0.159 Uiso 1 1 calc R . . . .
C84 C 0.23484(5) 0.11553(8) 0.13980(7) 0.130 Uani 1 1 d . . . . .
C203 C 0.48393(4) 0.56383(7) 0.54981(7) 0.132 Uani 1 1 d . . . . .
H203 H 0.490703 0.583126 0.544616 0.158 Uiso 1 1 calc R . . . .
C187 C 0.26050(5) 0.40990(8) 0.14013(9) 0.129 Uani 1 1 d . . . . .
C221 C 0.54664(4) 0.05280(7) 0.57160(7) 0.114 Uani 1 1 d . . . . .
H221 H 0.536798 0.054859 0.581546 0.136 Uiso 1 1 calc R . . . .
C82 C 0.25751(5) 0.16438(8) 0.14515(7) 0.126 Uani 1 1 d . . . . .
H82 H 0.259047 0.188945 0.144286 0.152 Uiso 1 1 calc R . . . .
C249 C 0.23840(4) -0.02168(8) 0.46742(6) 0.116 Uani 1 1 d . . . . .
H249 H 0.222397 -0.027089 0.458645 0.139 Uiso 1 1 calc R . . . .
C76 C 0.40086(5) 0.13934(9) 0.20016(8) 0.143 Uani 1 1 d . . . . .
H76 H 0.416064 0.131238 0.206760 0.172 Uiso 1 1 calc R . . . .
C96 C 0.61282(6) 0.30037(9) 0.72773(8) 0.153 Uani 1 1 d . . . . .
H96 H 0.613982 0.321426 0.740250 0.183 Uiso 1 1 calc R . . . .
C115 C 0.31033(5) 0.49678(8) 0.42837(9) 0.136 Uani 1 1 d . . . . .
H115 H 0.314993 0.489512 0.411833 0.163 Uiso 1 1 calc R . . . .
C201 C 0.48658(4) 0.50728(7) 0.57235(7) 0.123 Uani 1 1 d . . . . .
H201 H 0.495742 0.487101 0.583880 0.148 Uiso 1 1 calc R . . . .
C148 C 0.29803(5) 0.12972(8) 0.64545(6) 0.125 Uani 1 1 d . . . . .
H148 H 0.282983 0.133978 0.624585 0.150 Uiso 1 1 calc R . . . .
C222 C 0.55237(5) 0.02040(7) 0.56589(10) 0.147 Uani 1 1 d . . . . .
H222 H 0.547309 0.000212 0.572810 0.177 Uiso 1 1 calc R . . . .
C243 C 0.25128(5) 0.16803(8) 0.55098(9) 0.137 Uani 1 1 d . . . . .
H243 H 0.235881 0.170878 0.546818 0.165 Uiso 1 1 calc R . . . .
C138 C 0.44605(5) 0.05296(9) 0.69154(7) 0.139 Uani 1 1 d . . . . .
H138 H 0.454316 0.051412 0.678938 0.167 Uiso 1 1 calc R . . . .
C179 C 0.21914(5) 0.17917(9) 0.20046(8) 0.135 Uani 1 1 d . . . . .
H179 H 0.210814 0.163911 0.207321 0.162 Uiso 1 1 calc R . . . .
C180 C 0.20703(5) 0.20145(9) 0.17076(8) 0.140 Uani 1 1 d . . . . .
H180 H 0.190484 0.199300 0.155207 0.168 Uiso 1 1 calc R . . . .
C238 C 0.41376(4) 0.18146(7) 0.60548(7) 0.115 Uani 1 1 d . . . . .
H238 H 0.426764 0.167535 0.609699 0.138 Uiso 1 1 calc R . . . .
C194 C 0.43628(4) 0.34143(7) 0.60527(7) 0.118 Uani 1 1 d . . . . .
H194 H 0.424842 0.330788 0.609156 0.141 Uiso 1 1 calc R . . . .
C97 C 0.62776(7) 0.27458(10) 0.74469(8) 0.173 Uani 1 1 d . . . . .
H97 H 0.640253 0.277554 0.769169 0.208 Uiso 1 1 calc R . . . .
C54 C 0.33222(5) 0.42396(8) 0.17156(7) 0.137 Uani 1 1 d . . . . .
H54 H 0.331848 0.442490 0.156533 0.164 Uiso 1 1 calc R . . . .
C60 C 0.37561(5) 0.21005(10) 0.13913(6) 0.137 Uani 1 1 d . . . . .
H60 H 0.372066 0.186045 0.133397 0.165 Uiso 1 1 calc R . . . .
C83 C 0.23584(5) 0.15045(9) 0.13853(8) 0.136 Uani 1 1 d . . . . .
H83 H 0.222891 0.164907 0.133522 0.163 Uiso 1 1 calc R . . . .
C118 C 0.29747(5) 0.51765(8) 0.47672(11) 0.163 Uani 1 1 d . . . . .
H118 H 0.292739 0.526000 0.492850 0.196 Uiso 1 1 calc R . . . .
C77 C 0.38117(5) 0.12444(9) 0.17082(8) 0.141 Uani 1 1 d . . . . .
H77 H 0.382864 0.107819 0.155876 0.169 Uiso 1 1 calc R . . . .
N74 N 0.30367(4) 0.02418(9) 0.10772(6) 0.181 Uani 1 1 d . . . . .
C140 C 0.44530(6) 0.04489(11) 0.74476(8) 0.174 Uani 1 1 d . . . . .
H140 H 0.452885 0.037311 0.769391 0.209 Uiso 1 1 calc R . . . .
C53 C 0.32975(5) 0.43127(8) 0.20044(7) 0.137 Uani 1 1 d . . . . .
H53A H 0.329108 0.454765 0.206948 0.164 Uiso 1 1 calc R . . . .
O71 O 0.54374(5) 0.63666(9) 0.60691(8) 0.248 Uani 1 1 d D . . . .
C241 C 0.28946(4) 0.19016(7) 0.57304(7) 0.119 Uani 1 1 d . . . . .
H241 H 0.300619 0.208446 0.584108 0.143 Uiso 1 1 calc R . . . .
C95 C 0.59558(6) 0.29635(9) 0.69172(7) 0.143 Uani 1 1 d . . . . .
H95 H 0.584706 0.314734 0.679452 0.171 Uiso 1 1 calc R . . . .
C144 C 0.33740(5) 0.11038(11) 0.67007(6) 0.156 Uani 1 1 d . . . . .
C141 C 0.42293(5) 0.05338(10) 0.72799(7) 0.147 Uani 1 1 d . . . . .
H141 H 0.414847 0.053641 0.740920 0.177 Uiso 1 1 calc R . . . .
N75 N 0.38861(6) 0.38872(7) 0.10668(7) 0.181 Uani 1 1 d . . . . .
C185 C 0.24512(5) 0.36236(9) 0.15569(10) 0.155 Uani 1 1 d . . . . .
H185 H 0.234151 0.353576 0.161669 0.186 Uiso 1 1 calc R . . . .
C32 C 0.39868(2) 0.39820(4) 0.69064(3) 0.143 Uani 1 1 d . . . . .
H32A H 0.388217 0.379459 0.678081 0.171 Uiso 1 1 calc R . . . .
C31 C 0.40599(3) 0.42056(4) 0.67190(3) 0.110 Uani 1 1 d G . . . .
C36 C 0.42162(4) 0.44857(5) 0.69067(5) 0.123 Uani 1 1 d G . . . .
C35 C 0.42995(4) 0.45423(5) 0.72818(5) 0.147 Uani 1 1 d G . . . .
H35A H 0.440412 0.472976 0.740737 0.177 Uiso 1 1 calc R . . . .
C34 C 0.42264(4) 0.43188(5) 0.74691(3) 0.174 Uani 1 1 d G . . . .
H34A H 0.428214 0.435663 0.772007 0.209 Uiso 1 1 calc R . . . .
C33 C 0.40701(3) 0.40386(5) 0.72814(3) 0.174 Uani 1 1 d G . . . .
H33A H 0.402116 0.388905 0.740680 0.208 Uiso 1 1 calc R . . . .
C63 C 0.38571(5) 0.27913(10) 0.15456(8) 0.158 Uani 1 1 d . . . . .
H63 H 0.388730 0.303429 0.158760 0.190 Uiso 1 1 calc R . . . .
O79 O 0.24794(6) 0.20620(12) 0.73716(10) 0.335 Uani 1 1 d . . . . .
O51 O 0.24833(6) 0.46549(7) 0.13905(10) 0.228 Uani 1 1 d . . . . .
N31 N 0.61928(10) 0.00879(8) 0.68320(8) 0.273 Uani 1 1 d . . . . .
O73 O 0.59945(7) -0.08059(7) 0.60786(7) 0.241 Uani 1 1 d . . . . .
O67 O 0.59871(6) 0.64050(9) 0.73950(14) 0.301 Uani 1 1 d D . . . .
C308 C 0.31696(5) 0.03064(9) 0.08764(8) 0.156 Uani 1 1 d . . . . .
H30A H 0.327540 0.010785 0.091427 0.187 Uiso 1 1 calc R . . . .
H30B H 0.305740 0.033357 0.061130 0.187 Uiso 1 1 calc R . . . .
C242 C 0.26684(4) 0.19427(8) 0.56590(8) 0.141 Uani 1 1 d . . . . .
H242 H 0.262246 0.215702 0.571531 0.169 Uiso 1 1 calc R . . . .
O78 O 0.24186(5) 0.23478(11) 0.66779(8) 0.235 Uani 1 1 d D . . . .
C202 C 0.49625(4) 0.53521(8) 0.56437(8) 0.140 Uani 1 1 d . . . . .
H202 H 0.511931 0.533796 0.569420 0.168 Uiso 1 1 calc R . . . .
C316 C 0.36882(5) 0.41605(10) 0.08631(7) 0.155 Uani 1 1 d . . . . .
H31A H 0.375654 0.439761 0.090192 0.186 Uiso 1 1 calc R . . . .
H31B H 0.360016 0.411103 0.059800 0.186 Uiso 1 1 calc R . . . .
O66 O 0.57987(5) 0.60261(10) 0.66686(8) 0.253 Uani 1 1 d D . . . .
C86 C 0.27383(6) 0.10936(9) 0.15405(9) 0.149 Uani 1 1 d . . . . .
H86 H 0.286333 0.094592 0.157638 0.179 Uiso 1 1 calc R . . . .
C116 C 0.28942(6) 0.51328(9) 0.41542(12) 0.172 Uani 1 1 d . . . . .
H116 H 0.279518 0.517865 0.390111 0.207 Uiso 1 1 calc R . . . .
C324 C 0.40688(4) 0.39330(11) 0.09312(7) 0.192 Uani 1 1 d . . . . .
H32B H 0.397708 0.391871 0.066155 0.230 Uiso 1 1 calc R . . . .
H32C H 0.413102 0.417401 0.099412 0.230 Uiso 1 1 calc R . . . .
O83 O 0.21422(4) 0.19614(9) 0.60706(7) 0.237 Uani 1 1 d D . . . .
C186 C 0.24590(6) 0.39699(9) 0.14898(11) 0.167 Uani 1 1 d . . . . .
H186 H 0.235362 0.412408 0.150814 0.201 Uiso 1 1 calc R . . . .
C117 C 0.28301(5) 0.52302(10) 0.43942(13) 0.193 Uani 1 1 d . . . . .
H117 H 0.268174 0.533882 0.430513 0.232 Uiso 1 1 calc R . . . .
O77 O 0.64155(7) -0.09983(12) 0.73752(11) 0.328 Uani 1 1 d . . . . .
O72 O 0.59618(7) -0.08884(9) 0.66837(8) 0.239 Uani 1 1 d . . . . .
C13 C 0.30692(2) -0.03157(4) 0.41492(3) 0.170 Uani 1 1 d . . . . .
H13 H 0.297264 -0.036363 0.389610 0.204 Uiso 1 1 calc R . . . .
C12 C 0.31062(3) 0.00343(4) 0.42758(4) 0.133 Uani 1 1 d G . . . .
H12A H 0.303443 0.022055 0.410734 0.160 Uiso 1 1 calc R . . . .
C11 C 0.32506(4) 0.01058(5) 0.46541(4) 0.112 Uani 1 1 d G . . . .
C16 C 0.33580(3) -0.01726(6) 0.49058(3) 0.134 Uani 1 1 d G . . . .
C15 C 0.33209(3) -0.05226(5) 0.47792(4) 0.164 Uani 1 1 d G . . . .
H15A H 0.339276 -0.070892 0.494765 0.196 Uiso 1 1 calc R . . . .
C14 C 0.31766(3) -0.05942(4) 0.44009(4) 0.201 Uani 1 1 d G . . . .
H14A H 0.315181 -0.082837 0.431626 0.241 Uiso 1 1 calc R . . . .
N49 N 0.67076(7) 0.35315(12) 0.70822(11) 0.367 Uani 1 1 d . . . . .
N76 N 0.33598(5) 0.83636(9) 0.39119(11) 0.204 Uani 1 1 d . . . . .
C334 C 0.36381(5) 0.92590(9) 0.41517(10) 0.154 Uani 1 1 d . . . . .
H33G H 0.379393 0.919268 0.419185 0.185 Uiso 1 1 calc R . . . .
H33H H 0.365090 0.928716 0.439123 0.185 Uiso 1 1 calc R . . . .
O22 O 0.21234(5) 0.07153(9) 0.13999(10) 0.237 Uani 1 1 d . . . . .
C85 C 0.25388(5) 0.09498(10) 0.15040(10) 0.165 Uani 1 1 d . . . . .
H85 H 0.253386 0.070908 0.155241 0.198 Uiso 1 1 calc R . . . .
C122 C 0.32349(2) 0.48903(4) 0.61665(3) 0.191 Uani 1 1 d . . . . .
H122 H 0.308771 0.491745 0.594678 0.230 Uiso 1 1 calc R . . . .
C121 C 0.34449(3) 0.48731(6) 0.61563(5) 0.143 Uani 1 1 d G . . . .
C126 C 0.36649(2) 0.48325(8) 0.64846(6) 0.218 Uani 1 1 d G . . . .
H126 H 0.380539 0.482099 0.647781 0.261 Uiso 1 1 calc R . . . .
C125 C 0.36748(3) 0.48093(9) 0.68232(5) 0.281 Uani 1 1 d G . . . .
H125 H 0.382202 0.478219 0.704290 0.338 Uiso 1 1 calc R . . . .
C124 C 0.34648(4) 0.48266(7) 0.68334(3) 0.208 Uani 1 1 d G . . . .
C123 C 0.32449(3) 0.48671(5) 0.65050(4) 0.215 Uani 1 1 d G . . . .
H123 H 0.310434 0.487865 0.651188 0.257 Uiso 1 1 calc R . . . .
N44 N 0.28562(6) 0.15677(13) 0.68287(7) 0.273 Uani 1 1 d . . . . .
O2BA O 0.42924(4) 0.21392(10) 0.14181(9) 0.240 Uani 1 1 d . . . . .
C301 C 0.27619(6) -0.02012(11) 0.10797(10) 0.175 Uani 1 1 d . . . . .
C302 C 0.26150(6) -0.05146(10) 0.08510(10) 0.161 Uani 1 1 d . . . . .
H30C H 0.271835 -0.069228 0.083699 0.193 Uiso 1 1 calc R . . . .
H30D H 0.249839 -0.043805 0.060010 0.193 Uiso 1 1 calc R . . . .
C326 C 0.43772(5) 0.37592(11) 0.08393(8) 0.159 Uani 1 1 d . . . . .
H32D H 0.440679 0.401028 0.082431 0.191 Uiso 1 1 calc R . . . .
H32E H 0.427398 0.367090 0.058789 0.191 Uiso 1 1 calc R . . . .
C336 C 0.32679(7) 0.83411(11) 0.35389(9) 0.185 Uani 1 1 d . . . . .
H33I H 0.320774 0.857464 0.343191 0.222 Uiso 1 1 calc R . . . .
H33J H 0.313140 0.818071 0.343588 0.222 Uiso 1 1 calc R . . . .
O70 O 0.51380(8) 0.68681(18) 0.62627(11) 0.417 Uani 1 1 d . . . . .
N36 N 0.34345(6) 0.47494(14) 0.71034(9) 0.307 Uani 1 1 d . . . . .
C62 C 0.40126(6) 0.25718(9) 0.15025(9) 0.158 Uani 1 1 d . . . . .
H62 H 0.415719 0.265935 0.153975 0.189 Uiso 1 1 calc R . . . .
O74 O 0.64788(8) -0.05262(14) 0.62621(10) 0.332 Uani 1 1 d D . . . .
C310 C 0.33279(7) 0.07853(12) 0.07132(11) 0.191 Uani 1 1 d . . . . .
H31J H 0.347537 0.092045 0.080903 0.230 Uiso 1 1 calc R . . . .
H31K H 0.332549 0.059831 0.055154 0.230 Uiso 1 1 calc R . . . .
C300 C 0.28987(6) -0.01061(8) 0.09285(9) 0.186 Uani 1 1 d . . . . .
H30E H 0.279416 -0.008560 0.066072 0.223 Uiso 1 1 calc R . . . .
H30F H 0.301248 -0.029580 0.097637 0.223 Uiso 1 1 calc R . . . .
O26 O 0.62594(12) -0.00350(9) 0.71250(9) 0.384 Uani 1 1 d . . . . .
C106 C 0.61559(3) 0.10151(4) 0.70417(4) 0.200 Uani 1 1 d . . . . .
H106 H 0.617408 0.115793 0.723586 0.240 Uiso 1 1 calc R . . . .
C101 C 0.61001(3) 0.11686(5) 0.67046(4) 0.157 Uani 1 1 d G . . . .
C102 C 0.60730(4) 0.09551(6) 0.64143(4) 0.110 Uani 1 1 d G . . . .
H102 H 0.603565 0.105778 0.618877 0.132 Uiso 1 1 calc R . . . .
C103 C 0.61015(5) 0.05880(6) 0.64612(5) 0.121 Uani 1 1 d G . . . .
H103 H 0.608337 0.044512 0.626699 0.146 Uiso 1 1 calc R . . . .
C104 C 0.61573(5) 0.04345(4) 0.67983(6) 0.252 Uani 1 1 d G . . . .
C105 C 0.61845(4) 0.06480(4) 0.70885(4) 0.305 Uani 1 1 d G . . . .
H105 H 0.622180 0.054527 0.731409 0.367 Uiso 1 1 calc R . . . .
C312 C 0.31883(6) 0.01774(11) 0.14646(10) 0.173 Uani 1 1 d D . . . .
H31L H 0.309110 0.007102 0.155339 0.208 Uiso 1 1 calc R . . . .
H31M H 0.324282 0.040658 0.158716 0.208 Uiso 1 1 calc DR . . . .
C325 C 0.42581(6) 0.37158(11) 0.10491(9) 0.184 Uani 1 1 d . . . . .
H32F H 0.420507 0.347073 0.102784 0.221 Uiso 1 1 calc R . . . .
H32G H 0.437220 0.376320 0.131002 0.221 Uiso 1 1 calc DR . . . .
C332 C 0.35399(6) 0.86699(9) 0.40785(14) 0.208 Uani 1 1 d . . . . .
H33K H 0.359699 0.868222 0.434245 0.249 Uiso 1 1 calc R . . . .
H33L H 0.367666 0.861092 0.405484 0.249 Uiso 1 1 calc R . . . .
C343 C 0.34986(6) 0.80271(9) 0.41317(11) 0.166 Uani 1 1 d . . . . .
H34B H 0.362119 0.797322 0.407273 0.199 Uiso 1 1 calc R . . . .
H34C H 0.357913 0.807889 0.439602 0.199 Uiso 1 1 calc R . . . .
C328 C 0.40365(6) 0.39680(11) 0.14599(7) 0.169 Uani 1 1 d . . . . .
H32H H 0.394783 0.389609 0.157733 0.203 Uiso 1 1 calc R . . . .
H32I H 0.417542 0.381287 0.155765 0.203 Uiso 1 1 calc DR . . . .
C329 C 0.41224(7) 0.43103(11) 0.15866(8) 0.175 Uani 1 1 d . . . . .
H32J H 0.399384 0.448282 0.146072 0.210 Uiso 1 1 calc DR . . . .
H32K H 0.424818 0.436921 0.153627 0.210 Uiso 1 1 calc R . . . .
O44 O 0.29275(6) 0.17432(14) 0.71207(8) 0.320 Uani 1 1 d . . . . .
O29 O 0.32717(5) 0.47846(9) 0.71362(8) 0.360 Uani 1 1 d . . . . .
C303 C 0.24866(6) -0.06730(13) 0.10380(11) 0.215 Uani 1 1 d . . . . .
H30G H 0.257796 -0.062378 0.130027 0.322 Uiso 1 1 calc GR . . . .
H30H H 0.247124 -0.092606 0.099912 0.322 Uiso 1 1 calc GR . . . .
H30I H 0.232997 -0.056836 0.093205 0.322 Uiso 1 1 calc GR . . . .
O48 O 0.68186(5) 0.37805(8) 0.71162(10) 0.316 Uani 1 1 d . . . . .
C335 C 0.35502(7) 0.95886(12) 0.39311(14) 0.236 Uani 1 1 d . . . . .
H33M H 0.353633 0.955331 0.369399 0.354 Uiso 1 1 calc GR . . . .
H33N H 0.366101 0.977893 0.406138 0.354 Uiso 1 1 calc GR . . . .
H33O H 0.339581 0.964848 0.389401 0.354 Uiso 1 1 calc GR . . . .
C333 C 0.34616(6) 0.89996(11) 0.39309(12) 0.192 Uani 1 1 d . . . . .
H33P H 0.331288 0.905301 0.392225 0.230 Uiso 1 1 calc R . . . .
H33Q H 0.343049 0.900588 0.367841 0.230 Uiso 1 1 calc R . . . .
C145 C 0.34539(7) 0.12848(15) 0.70361(8) 0.228 Uani 1 1 d . . . . .
H145 H 0.361305 0.127795 0.723029 0.274 Uiso 1 1 calc R . . . .
C270 C 0.57744(10) -0.09972(13) 0.63235(11) 0.227 Uani 1 1 d D . . . .
C268 C 0.57619(8) 0.59839(16) 0.62996(10) 0.252 Uani 1 1 d D . . . .
O81 O 0.22031(9) 0.09623(12) 0.69859(13) 0.415 Uani 1 1 d . . . . .
N73 N 0.39931(9) 0.25584(13) 0.44067(9) 0.431 Uani 1 1 d D . . . .
C321 C 0.36487(7) 0.33490(13) 0.06090(10) 0.208 Uani 1 1 d . . . . .
H32L H 0.352261 0.351751 0.045583 0.250 Uiso 1 1 calc R . . . .
H32M H 0.374764 0.331848 0.049980 0.250 Uiso 1 1 calc R . . . .
C342 C 0.29883(7) 0.85027(14) 0.44414(14) 0.231 Uani 1 1 d . . . . .
H34D H 0.287754 0.868234 0.428239 0.346 Uiso 1 1 calc GR . . . .
H34E H 0.304149 0.855734 0.469621 0.346 Uiso 1 1 calc GR . . . .
H34F H 0.291017 0.827466 0.437807 0.346 Uiso 1 1 calc GR . . . .
C255 C 0.38261(7) 0.24922(11) 0.40340(9) 0.193 Uani 1 1 d D . . . .
H25B H 0.380673 0.270202 0.389005 0.290 Uiso 1 1 calc GR . . . .
H25C H 0.367491 0.242960 0.400744 0.290 Uiso 1 1 calc GR . . . .
H25D H 0.388141 0.229917 0.394717 0.290 Uiso 1 1 calc GR . . . .
C147 C 0.30273(6) 0.14002(17) 0.67863(8) 0.252 Uani 1 1 d . . . . .
C3AA C 0.60412(7) 0.59841(19) 0.70021(15) 0.278 Uani 1 1 d D . . . .
C9EA C 0.22656(9) 0.24887(16) 0.63020(11) 0.278 Uani 1 1 d D . . . .
C327 C 0.46102(7) 0.35603(12) 0.10214(13) 0.205 Uani 1 1 d . . . . .
H32N H 0.472032 0.366945 0.125613 0.307 Uiso 1 1 calc GR . . . .
H32O H 0.467665 0.356669 0.086344 0.307 Uiso 1 1 calc GR . . . .
H32P H 0.458302 0.331724 0.106140 0.307 Uiso 1 1 calc GR . . . .
C341 C 0.32011(8) 0.84931(12) 0.43905(12) 0.209 Uani 1 1 d . . . . .
H34G H 0.330492 0.830088 0.454353 0.250 Uiso 1 1 calc R . . . .
H34H H 0.328947 0.871342 0.449060 0.250 Uiso 1 1 calc R . . . .
C322 C 0.35460(9) 0.30272(10) 0.06037(11) 0.216 Uani 1 1 d . . . . .
H32Q H 0.345185 0.305182 0.072170 0.259 Uiso 1 1 calc R . . . .
H32R H 0.367051 0.285165 0.074176 0.259 Uiso 1 1 calc R . . . .
C146 C 0.32748(9) 0.14799(16) 0.70595(11) 0.239 Uani 1 1 d . . . . .
H146 H 0.331510 0.165135 0.724273 0.286 Uiso 1 1 calc R . . . .
C337 C 0.34246(6) 0.82236(15) 0.34196(11) 0.224 Uani 1 1 d . . . . .
H33R H 0.349717 0.799702 0.353341 0.269 Uiso 1 1 calc R . . . .
H33S H 0.355094 0.839669 0.348367 0.269 Uiso 1 1 calc R . . . .
O75 O 0.68761(9) -0.07113(13) 0.68858(11) 0.402 Uani 1 1 d . . . . .
C354 C 0.17949(18) 0.1342(3) 0.36726(19) 0.415 Uani 1 1 d D . . . .
C279 C 0.59577(10) -0.10424(17) 0.69907(11) 0.278 Uani 1 1 d D . . . .
O69 O 0.53564(7) 0.72171(14) 0.69204(14) 0.315 Uani 1 1 d . . . . .
C340 C 0.31589(6) 0.84454(11) 0.39964(10) 0.169 Uani 1 1 d . . . . .
H34I H 0.308096 0.866181 0.386120 0.202 Uiso 1 1 calc R . . . .
H34J H 0.304148 0.825599 0.388079 0.202 Uiso 1 1 calc R . . . .
O8AA O 0.54684(6) 0.58234(15) 0.71262(9) 0.391 Uani 1 1 d . . . . .
C311 C 0.31384(9) 0.09955(14) 0.05317(16) 0.252 Uani 1 1 d . . . . .
H31N H 0.305511 0.100850 0.066507 0.377 Uiso 1 1 calc GR . . . .
H31O H 0.303291 0.090068 0.028728 0.377 Uiso 1 1 calc GR . . . .
H31P H 0.318979 0.122977 0.051105 0.377 Uiso 1 1 calc GR . . . .
C272 C 0.60351(12) -0.05893(12) 0.57974(12) 0.247 Uani 1 1 d . . . . .
C266 C 0.51775(7) 0.64335(16) 0.58135(10) 0.237 Uani 1 1 d . . . . .
C320 C 0.38059(6) 0.35072(11) 0.10082(8) 0.172 Uani 1 1 d . . . . .
H32S H 0.371814 0.347240 0.113527 0.206 Uiso 1 1 calc R . . . .
H32T H 0.394941 0.336155 0.113702 0.206 Uiso 1 1 calc R . . . .
C304 C 0.28555(7) 0.05238(11) 0.10105(9) 0.191 Uani 1 1 d . . . . .
H30J H 0.294421 0.073725 0.113760 0.229 Uiso 1 1 calc R . . . .
H30K H 0.277240 0.044694 0.113536 0.229 Uiso 1 1 calc R . . . .
C313 C 0.33939(6) -0.00416(11) 0.15859(10) 0.196 Uani 1 1 d . . . . .
H31Q H 0.347944 0.003658 0.146540 0.235 Uiso 1 1 calc R . . . .
H31R H 0.334219 -0.028526 0.150888 0.235 Uiso 1 1 calc R . . . .
C292 C 0.24806(10) 0.25799(13) 0.69579(13) 0.278 Uani 1 1 d D . . . .
C276 C 0.70176(10) -0.09749(17) 0.73569(14) 0.264 Uani 1 1 d . . . . .
C5EA C 0.20816(6) 0.16479(13) 0.58027(10) 0.247 Uani 1 1 d D . . . .
C261 C 0.56510(12) 0.73398(14) 0.7390(2) 0.307 Uani 1 1 d D . . . .
C305 C 0.26606(6) 0.06359(11) 0.06104(9) 0.172 Uani 1 1 d . . . . .
H30L H 0.273650 0.067805 0.046637 0.206 Uiso 1 1 calc R . . . .
H30M H 0.254794 0.044096 0.049387 0.206 Uiso 1 1 calc R . . . .
C293 C 0.25904(9) 0.23538(17) 0.73109(12) 0.312 Uani 1 1 d D . . . .
C260 C 0.60188(9) 0.68309(17) 0.75546(13) 0.270 Uani 1 1 d . . . . .
O80 O 0.23186(8) 0.15096(14) 0.73313(11) 0.328 Uani 1 1 d D . . . .
C5AA C 0.23483(9) 0.18018(16) 0.75663(10) 0.260 Uani 1 1 d . . . . .
O76 O 0.67692(9) -0.09504(17) 0.73366(10) 0.357 Uani 1 1 d . . . . .
O68 O 0.57352(11) 0.69728(14) 0.73240(11) 0.370 Uani 1 1 d D . . . .
C306 C 0.25379(7) 0.09331(15) 0.05994(10) 0.211 Uani 1 1 d . . . . .
H30N H 0.264915 0.112715 0.072744 0.254 Uiso 1 1 calc R . . . .
H30O H 0.244933 0.088802 0.072356 0.254 Uiso 1 1 calc R . . . .
C278 C 0.61841(13) -0.09146(16) 0.73417(12) 0.338 Uani 1 1 d D . . . .
C9AA C 0.22038(9) 0.11602(16) 0.73656(17) 0.274 Uani 1 1 d D . . . .
C309 C 0.33069(9) 0.06293(14) 0.10294(15) 0.242 Uani 1 1 d . . . . .
H30P H 0.346418 0.057707 0.124288 0.290 Uiso 1 1 calc R . . . .
H30Q H 0.322434 0.079279 0.110507 0.290 Uiso 1 1 calc R . . . .
C21 C 0.42753(2) -0.06405(4) 0.68142(5) 0.208 Uani 1 1 d D . . . .
C22 C 0.41795(3) -0.03085(4) 0.68115(6) 0.257 Uani 1 1 d G . . . .
H22A H 0.423499 -0.018418 0.703304 0.308 Uiso 1 1 calc R . . . .
C23 C 0.40008(4) -0.01624(6) 0.64775(7) 0.215 Uani 1 1 d G . . . .
H23A H 0.393668 0.005972 0.647566 0.258 Uiso 1 1 calc R . . . .
C18 C 0.39179(4) -0.03482(7) 0.61463(6) 0.147 Uani 1 1 d G . . . .
C19 C 0.40137(3) -0.06802(6) 0.61491(5) 0.182 Uani 1 1 d G . . . .
H19 H 0.395820 -0.080448 0.592751 0.218 Uiso 1 1 calc R . . . .
C20 C 0.41924(3) -0.08263(5) 0.64830(5) 0.234 Uani 1 1 d G . . . .
H20 H 0.425650 -0.104838 0.648488 0.281 Uiso 1 1 calc R . . . .
N54 N 0.26104(5) 0.44767(8) 0.13384(8) 0.161 Uani 1 1 d . . . . .
N18 N 0.40992(4) 0.20181(8) 0.13372(7) 0.156 Uani 1 1 d D . . . .
C165 C 0.63198(2) 0.28392(4) 0.64837(5) 0.254 Uani 1 1 d . . . . .
H165 H 0.623890 0.263267 0.647806 0.305 Uiso 1 1 calc R . . . .
C164 C 0.62898(3) 0.29785(5) 0.61551(5) 0.151 Uani 1 1 d G . . . .
C169 C 0.64108(5) 0.32871(6) 0.61635(8) 0.182 Uani 1 1 d G . . . .
H169 H 0.639069 0.338030 0.594367 0.218 Uiso 1 1 calc R . . . .
C168 C 0.65617(4) 0.34564(5) 0.65006(10) 0.231 Uani 1 1 d G . . . .
H168 H 0.664266 0.366287 0.650620 0.277 Uiso 1 1 calc R . . . .
C167 C 0.65917(4) 0.33171(6) 0.68292(8) 0.207 Uani 1 1 d G . . . .
C166 C 0.64708(3) 0.30085(6) 0.68207(5) 0.285 Uani 1 1 d G . . . .
H166 H 0.649087 0.291525 0.704060 0.342 Uiso 1 1 calc R . . . .
C160 C 0.59077(2) 0.28472(3) 0.43888(3) 0.199 Uani 1 1 d . . . . .
H160 H 0.599430 0.296510 0.430064 0.238 Uiso 1 1 calc R . . . .
C161 C 0.59900(3) 0.28466(5) 0.47677(3) 0.187 Uani 1 1 d G . . . .
H161 H 0.613175 0.296400 0.493300 0.224 Uiso 1 1 calc R . . . .
C162 C 0.58605(4) 0.26704(6) 0.48994(5) 0.124 Uani 1 1 d G . . . .
C157 C 0.56486(4) 0.24948(5) 0.46523(7) 0.112 Uani 1 1 d G . . . .
C158 C 0.55663(3) 0.24955(5) 0.42734(6) 0.135 Uani 1 1 d G . . . .
H158 H 0.542453 0.237803 0.410810 0.162 Uiso 1 1 calc R . . . .
C159 C 0.56958(2) 0.26717(4) 0.41417(4) 0.190 Uani 1 1 d G . . . .
H159 H 0.564069 0.267211 0.388819 0.228 Uiso 1 1 calc R . . . .
C163 C 0.60701(4) 0.28943(7) 0.54996(10) 0.139 Uani 1 1 d . . . . .
C9CA C 0.19730(8) 0.13350(16) 0.59136(12) 0.280 Uani 1 1 d D . . . .
C6EA C 0.22296(9) 0.22783(14) 0.59601(11) 0.278 Uani 1 1 d D . . . .
N13 N 0.52744(6) 0.58202(14) 0.68330(8) 0.312 Uani 1 1 d . . . . .
C318 C 0.32896(7) 0.42338(11) 0.06958(12) 0.196 Uani 1 1 d . . . . .
H31C H 0.319917 0.434503 0.079432 0.235 Uiso 1 1 calc R . . . .
H31D H 0.329910 0.439995 0.052670 0.235 Uiso 1 1 calc R . . . .
C315 C 0.37528(11) 0.02320(18) 0.20140(19) 0.393 Uani 1 1 d D . . . .
C259 C 0.60482(11) 0.60351(14) 0.73169(16) 0.282 Uani 1 1 d D . . . .
C331 C 0.40243(12) 0.4531(3) 0.20463(16) 0.490 Uani 1 1 d . . . . .
H33B H 0.408553 0.456799 0.230671 0.734 Uiso 1 1 calc GR . . . .
H33C H 0.387855 0.439499 0.194045 0.734 Uiso 1 1 calc GR . . . .
H33D H 0.399236 0.475721 0.192260 0.734 Uiso 1 1 calc DGR . . . .
C314 C 0.35706(10) -0.00329(16) 0.20212(14) 0.355 Uani 1 1 d D . . . .
H31S H 0.349597 0.006205 0.215232 0.426 Uiso 1 1 calc R . . . .
H31T H 0.364131 -0.026393 0.212212 0.426 Uiso 1 1 calc R . . . .
C267 C 0.55009(10) 0.60001(14) 0.59873(19) 0.331 Uani 1 1 d D . . . .
C319 C 0.31829(9) 0.39381(15) 0.05189(14) 0.260 Uani 1 1 d . . . . .
H31E H 0.329711 0.374644 0.060962 0.390 Uiso 1 1 calc GR . . . .
H31F H 0.311908 0.396915 0.025699 0.390 Uiso 1 1 calc GR . . . .
H31G H 0.305473 0.388283 0.056116 0.390 Uiso 1 1 calc GR . . . .
C273 C 0.63303(10) -0.06142(13) 0.59850(13) 0.254 Uani 1 1 d . . . . .
C271 C 0.57583(12) -0.07453(15) 0.60270(14) 0.318 Uani 1 1 d D . . . .
C317 C 0.35338(9) 0.41406(14) 0.10035(16) 0.284 Uani 1 1 d . . . . .
H31H H 0.358512 0.430578 0.120899 0.341 Uiso 1 1 calc R . . . .
H31I H 0.353498 0.390164 0.109273 0.341 Uiso 1 1 calc R . . . .
C330 C 0.42185(17) 0.43186(18) 0.19946(15) 0.371 Uani 1 1 d . . . . .
H33E H 0.437243 0.443938 0.212368 0.445 Uiso 1 1 calc R . . . .
H33F H 0.423907 0.407849 0.209243 0.445 Uiso 1 1 calc R . . . .
O30 O 0.36796(6) 0.48626(18) 0.74468(8) 0.450 Uani 1 1 d . . . . .
C345 C 0.34094(7) 0.74626(9) 0.42908(12) 0.182 Uani 1 1 d . . . . .
C384 C 0.55663(17) 0.15223(18) 0.7037(2) 0.738 Uani 1 1 d D . . . .
C380 C 0.58522(14) 0.1976(3) 0.7823(2) 0.500 Uani 1 1 d D . . . .
O47 O 0.67828(7) 0.33692(12) 0.73972(10) 0.409 Uani 1 1 d . . . . .
C355 C 0.19830(12) 0.1294(3) 0.41082(17) 0.397 Uani 1 1 d D . . . .
N79 N 0.5629(2) 0.1681(3) 0.7597(3) 0.573 Uani 1 1 d . . . . .
C265 C 0.51279(8) 0.68120(17) 0.59849(16) 0.269 Uani 1 1 d . . . . .
C0FA C 0.56019(14) 0.18975(15) 0.72063(18) 0.587 Uani 1 1 d D . . . .
C274 C 0.67531(9) -0.0497(3) 0.6385(2) 0.440 Uani 1 1 d D . . . .
C346 C 0.32792(7) 0.75698(17) 0.44065(15) 0.291 Uani 1 1 d . . . . .
C344 C 0.33411(8) 0.76997(13) 0.4050(2) 0.270 Uani 1 1 d . . . . .
C339 C 0.32641(19) 0.7774(2) 0.29663(18) 0.474 Uani 1 1 d . . . . .
H33T H 0.341874 0.767984 0.314586 0.711 Uiso 1 1 calc GR . . . .
H33U H 0.322703 0.771170 0.272014 0.711 Uiso 1 1 calc GR . . . .
H33V H 0.314449 0.767629 0.301008 0.711 Uiso 1 1 calc GR . . . .
C381 C 0.61051(9) 0.1853(2) 0.80905(19) 0.464 Uani 1 1 d D . . . .
C338 C 0.32677(11) 0.8186(2) 0.30034(12) 0.371 Uani 1 1 d . . . . .
H33W H 0.333827 0.830005 0.287473 0.445 Uiso 1 1 calc R . . . .
H33X H 0.310814 0.828139 0.291184 0.445 Uiso 1 1 calc R . . . .
C2EA C 0.20771(13) 0.08154(18) 0.6377(3) 0.440 Uani 1 1 d . . . . .
C351 C 0.22426(12) 0.08395(14) 0.4044(2) 0.502 Uani 1 1 d D . . . .
C366 C 0.52536(15) -0.06433(17) 0.49479(15) 0.332 Uani 1 1 d D . . . .
C373 C 0.54700(13) 0.13189(17) 0.4086(3) 0.473 Uani 1 1 d D . . . .
C352 C 0.24642(11) 0.0630(2) 0.40730(19) 0.436 Uani 1 1 d D . . . .
C365 C 0.51948(9) -0.04253(14) 0.45894(17) 0.435 Uani 1 1 d D . . . .
C349 C 0.27377(8) 0.14837(14) 0.45635(19) 0.397 Uani 1 1 d D . . . .
C372 C 0.54712(10) 0.08997(14) 0.40336(17) 0.386 Uani 1 1 d D . . . .
N80 N 0.53957(12) 0.4213(2) 0.54871(19) 0.468 Uani 1 1 d D . . . .
N78 N 0.52901(11) 0.0017(3) 0.4157(2) 0.697 Uani 1 1 d D U . . .
N77 N 0.22003(9) 0.1301(3) 0.4086(3) 0.613 Uani 1 1 d D . . . .
C323 C 0.3391(2) 0.2908(2) 0.02177(18) 0.430 Uani 1 1 d . . . . .
C371 C 0.53180(18) 0.0595(2) 0.4024(3) 0.508 Uani 1 1 d . U . . .
C364 C 0.53102(14) -0.00929(19) 0.4532(3) 0.487 Uani 1 1 d D . . . .
C396 C 0.52048(16) 0.4517(3) 0.5383(2) 0.940 Uani 1 1 d . . . . .
C307 C 0.23744(16) 0.1029(3) 0.02171(19) 0.414 Uani 1 1 d . . . . .
H30R H 0.245059 0.099259 0.007532 0.621 Uiso 1 1 calc GR . . . .
H30S H 0.233057 0.127548 0.020347 0.621 Uiso 1 1 calc GR . . . .
H30T H 0.223306 0.088363 0.011739 0.621 Uiso 1 1 calc GR . . . .
C350 C 0.26668(13) 0.18753(13) 0.4525(3) 0.464 Uani 1 1 d D . . . .
C348 C 0.24562(10) 0.1434(5) 0.4326(3) 1.029 Uani 1 1 d D . . . .
C356 C 0.18627(17) 0.10866(18) 0.4276(3) 0.449 Uani 1 1 d . . . . .
C401 C 0.59076(12) 0.4261(2) 0.58897(19) 0.364 Uani 1 1 d . . . . .
C403 C 0.51175(11) 0.4227(5) 0.5449(2) 0.886 Uani 1 1 d D . . . .
C405 C 0.56004(13) 0.4077(3) 0.5837(2) 0.925 Uani 1 1 d D U . . .
C400 C 0.57667(8) 0.38800(17) 0.57359(14) 0.357 Uani 1 1 d D . . . .
C257 C 0.42343(8) 0.25058(15) 0.50495(11) 0.522 Uani 1 1 d D . . . .
H257 H 0.429677 0.274557 0.514102 0.627 Uiso 1 1 calc DR . . . .
C256 C 0.42328(10) 0.24142(14) 0.46678(13) 0.367 Uani 1 1 d D . . . .
H25E H 0.435848 0.253868 0.465350 0.440 Uiso 1 1 calc R . . . .
H25F H 0.424317 0.216030 0.463493 0.440 Uiso 1 1 calc R . . . .
C404 C 0.48680(9) 0.4274(2) 0.50998(14) 0.318 Uani 1 1 d D . . . .
C402 C 0.61631(10) 0.42181(19) 0.59740(16) 0.341 Uani 1 1 d . . . . .
C254 C 0.38967(8) 0.22909(12) 0.45716(9) 0.335 Uani 1 1 d D . . . .
H25G H 0.379723 0.241223 0.464415 0.503 Uiso 1 1 calc GR . . . .
H25H H 0.402853 0.217927 0.478568 0.503 Uiso 1 1 calc DGR . . . .
H25I H 0.380371 0.211270 0.438880 0.503 Uiso 1 1 calc GR . . . .
C386 C 0.55749(10) 0.2260(2) 0.70076(14) 0.586 Uani 1 1 d D . . . .
C385 C 0.55902(12) 0.1259(2) 0.67760(16) 0.373 Uani 1 1 d D . . . .
C382 C 0.63788(12) 0.1893(3) 0.83071(17) 0.395 Uani 1 1 d D . . . .
C253 C 0.39699(7) 0.29156(12) 0.45683(13) 0.291 Uani 1 1 d D . . . .
H25J H 0.410028 0.306950 0.461404 0.436 Uiso 1 1 calc GR . . . .
H25K H 0.397457 0.287245 0.479765 0.436 Uiso 1 1 calc DGR . . . .
H25L H 0.382032 0.302704 0.439368 0.436 Uiso 1 1 calc GR . . . .
O65 O 0.44249(8) 0.22415(15) 0.51987(13) 0.740 Uani 1 1 d D . . . .
H65A H 0.451479 0.227519 0.542260 1.110 Uiso 1 1 calc R . . . .
C370 C 0.54933(8) 0.02500(14) 0.41655(13) 0.303 Uani 1 1 d D . . . .
C387 C 0.58414(15) 0.1774(4) 0.75015(17) 0.459 Uani 1 1 d . . . . .
C258 C 0.41118(8) 0.2339(3) 0.52605(9) 1.073 Uani 1 1 d D . . . .
H25M H 0.394154 0.237729 0.511554 1.609 Uiso 1 1 calc DGR . . . .
H25N H 0.417601 0.245111 0.549920 1.609 Uiso 1 1 calc GR . . . .
H25O H 0.414402 0.208768 0.529406 1.609 Uiso 1 1 calc DGR . . . .
C3DA C 0.2180(2) 0.0919(4) 0.6707(2) 0.496 Uani 1 1 d . . . . .
C0AA C 0.21329(9) 0.11744(16) 0.62301(13) 0.243 Uani 1 1 d . . . . .
O0AA O 0.25368(16) 0.2536(2) -0.05261(19) 0.524 Uani 1 1 d . . . . .
C1AA C 0.66879(12) -0.11834(17) 0.75579(12) 0.316 Uani 1 1 d . . . . .
O2AA O 0.22103(15) 0.27987(18) -0.0588(2) 0.604 Uani 1 1 d . . . . .
O1AA O 0.22037(15) 0.2165(3) -0.05754(18) 0.593 Uani 1 1 d . . . . .
O3AA O 0.2614(2) 0.1813(3) 0.0088(3) 0.735 Uani 1 1 d . . . . .
N8 N 0.44776(9) -0.08098(12) 0.71282(15) 0.435 Uani 1 1 d D . . . .
O20 O 0.44627(8) -0.06501(8) 0.73748(12) 0.401 Uani 1 1 d D . . . .
O19 O 0.45387(6) -0.10678(9) 0.70455(14) 0.301 Uani 1 1 d D . . . .
N81 N 0.500000 0.23981(13) 0.750000 0.375 Uani 1 2 d DS T P . .
C7AA C 0.54585(10) 0.2545(3) 0.7622(4) 0.548 Uani 1 1 d D . . . .
C6AA C 0.51914(6) 0.2403(3) 0.74013(16) 0.411 Uani 1 1 d D . . . .
C4AA C 0.500000 0.20043(14) 0.750000 0.571 Uani 1 2 d DS T P . .
C8AA C 0.48724(14) 0.24047(15) 0.70700(13) 0.308 Uani 1 1 d D . . . .
C2AA C 0.48263(16) 0.28095(18) 0.7055(2) 0.391 Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P2 O5 1.4894(16) . ?
P2 O8 1.4995(16) . ?
P2 O6 1.4999(19) . ?
P2 O7 1.4855(16) . ?
P1 O2 1.4941(18) . ?
P1 O4 1.4778(17) . ?
P1 O1 1.4931(14) . ?
P1 O3 1.4858(14) . ?
P3 O11 1.4915(15) . ?
P3 O10 1.4793(17) . ?
P3 O12 1.4960(19) . ?
P3 O9 1.4833(15) . ?
P4 O15 1.4726(16) . ?
P4 O13 1.4869(16) . ?
P4 O16 1.5071(14) . ?
P4 O14 1.4812(19) . ?
K4 O0AA 2.342(9) . ?
K4 O0AA 2.342(9) 7 ?
K4 O2AA 2.467(7) 7 ?
K4 O2AA 2.467(7) . ?
K4 O1AA 2.514(7) 7 ?
K4 O1AA 2.514(7) . ?
K4 O3AA 2.654(10) 7 ?
K4 O3AA 2.654(10) . ?
O5AA C73 1.176(2) . ?
O49 C176 1.182(3) . ?
N9 H9 0.8600 . ?
N9 C27 1.354(3) . ?
N9 C30 1.345(3) . ?
O0BA C50 1.188(3) . ?
N32 H32 0.8600 . ?
N32 C110 1.347(3) . ?
N32 C113 1.336(3) . ?
O54 C206 1.172(3) . ?
N27 H27 0.8600 . ?
N27 C90 1.329(2) . ?
N27 C93 1.339(3) . ?
N57 C192 1.271(3) . ?
N57 C191 1.296(3) . ?
O61 C239 1.159(3) . ?
N50 H50 0.8600 . ?
N50 C176 1.356(3) . ?
N50 C173 1.352(2) . ?
N4 H4 0.8600 . ?
N4 C10 1.318(3) . ?
N4 C7 1.328(3) . ?
N71 H71A 0.8600 . ?
N71 C246 1.336(3) . ?
N71 C247 1.355(3) . ?
N14 H14 0.8600 . ?
N14 C50 1.326(3) . ?
N14 C47 1.340(3) . ?
N64 H64 0.8600 . ?
N64 C219 1.289(3) . ?
N64 C220 1.360(3) . ?
O41 C136 1.174(3) . ?
N45 H45 0.8600 . ?
N45 C156 1.367(3) . ?
N45 C153 1.339(3) . ?
N68 H68A 0.8600 . ?
N68 C236 1.346(3) . ?
N68 C239 1.328(3) . ?
N5 H5 0.8600 . ?
N5 C10 1.290(3) . ?
N5 C11 1.333(2) . ?
N63 H63A 0.8600 . ?
N63 C216 1.368(3) . ?
N63 C219 1.333(3) . ?
N46 H46 0.8600 . ?
N46 C156 1.302(3) . ?
N46 C157 1.343(3) . ?
N59 H59A 0.8600 . ?
N59 C199 1.320(3) . ?
N59 C200 1.392(3) . ?
N40 H40 0.8600 . ?
N40 C136 1.340(2) . ?
N40 C133 1.367(3) . ?
N65 H65 0.8600 . ?
N65 C226 1.291(4) . ?
N65 C225 1.374(3) . ?
N33 H33 0.8600 . ?
N33 C113 1.323(3) . ?
N33 C114 1.368(3) . ?
O58 C226 1.199(3) . ?
N58 H58 0.8600 . ?
N58 C196 1.361(3) . ?
N58 C199 1.342(3) . ?
N60 H60A 0.8600 . ?
N60 C206 1.357(3) . ?
N60 C205 1.342(3) . ?
O53 C199 1.157(3) . ?
N55 C192 1.287(3) . ?
N55 C190 1.314(3) . ?
O62 C246 1.207(3) . ?
N70 H70 0.8600 . ?
N70 C246 1.299(3) . ?
N70 C245 1.370(3) . ?
N15 H15 0.8600 . ?
N15 C50 1.337(3) . ?
N15 C51 1.349(3) . ?
N51 H51 0.8600 . ?
N51 C176 1.310(3) . ?
N51 C177 1.395(3) . ?
N22 H22 0.8600 . ?
N22 C73 1.329(3) . ?
N22 C70 1.351(2) . ?
N56 C191 1.293(3) . ?
N56 C190 1.281(3) . ?
O57 C219 1.193(3) . ?
N41 H41 0.8600 . ?
N41 C136 1.289(3) . ?
N41 C137 1.379(3) . ?
N39 C128 1.272(2) . ?
N39 C129 1.321(3) . ?
O23 C93 1.156(3) . ?
N61 H61 0.8600 . ?
N61 C206 1.303(3) . ?
N61 C207 1.366(3) . ?
O6AA C30 1.162(3) . ?
N66 H66 0.8600 . ?
N66 C226 1.317(3) . ?
N66 C227 1.372(3) . ?
N69 H69A 0.8600 . ?
N69 C239 1.318(3) . ?
N69 C240 1.346(3) . ?
N23 H23 0.8600 . ?
N23 C73 1.325(2) . ?
N23 C74 1.387(3) . ?
K1 O9AA 2.785(4) . ?
K1 O71 2.658(4) . ?
K1 O67 2.769(4) . ?
K1 O66 2.708(4) . ?
K1 O70 2.671(5) . ?
K1 C3AA 3.524(6) . ?
K1 O69 3.003(6) . ?
K1 C266 3.440(4) . ?
K1 C260 3.282(5) . ?
K1 O68 2.541(5) . ?
K1 C259 3.472(6) . ?
K1 C265 3.111(5) . ?
N52 H52 0.8600 . ?
N52 C182 1.350(4) . ?
N52 C183 1.324(3) . ?
N16 H16 0.8600 . ?
N16 C57 1.293(4) . ?
N16 C56 1.368(3) . ?
N38 C128 1.310(3) . ?
N38 C127 1.284(3) . ?
N3 C3 1.329(3) . ?
N3 C2 1.305(3) . ?
O1BA C57 1.186(3) . ?
K3 O43 2.715(4) . ?
K3 O79 2.665(4) . ?
K3 O78 2.691(5) . ?
K3 O83 2.706(4) . ?
K3 N44 3.446(5) . ?
K3 O81 3.039(6) . ?
K3 C293 3.305(6) . ?
K3 O80 2.466(5) . ?
K3 C5AA 3.314(5) . ?
K3 C9CA 3.290(5) . ?
K3 C3DA 2.930(16) . ?
K3 C0AA 2.654(6) . ?
O45 C156 1.162(2) . ?
N20 C65 1.332(3) . ?
N20 C64 1.304(3) . ?
N37 C129 1.308(3) . ?
N37 C127 1.354(2) . ?
N25 H25 0.8600 . ?
N25 C80 1.329(3) . ?
N25 C81 1.359(3) . ?
N10 H10 0.8600 . ?
N10 C30 1.290(3) . ?
N10 C31 1.327(2) . ?
N2 C2 1.291(3) . ?
N2 C1 1.290(3) . ?
O4AA C80 1.185(3) . ?
O27 C113 1.172(3) . ?
N24 H24 0.8600 . ?
N24 C80 1.324(3) . ?
N24 C79 1.346(3) . ?
O50 C183 1.171(3) . ?
N21 C65 1.286(3) . ?
N21 C66 1.283(2) . ?
N35 H35 0.8600 . ?
N35 C120 1.368(3) . ?
N35 C121 1.303(3) . ?
N19 C64 1.286(3) . ?
N19 C66 1.291(3) . ?
N28 H28 0.8600 . ?
N28 C93 1.315(3) . ?
N28 C94 1.383(3) . ?
C90 C91 1.355(3) . ?
C90 C89 1.371(3) . ?
O17 C10 1.201(3) . ?
C130 C135 1.363(2) . ?
C130 C131 1.306(3) . ?
C130 C127 1.409(4) . ?
N6 H6 0.8600 . ?
N6 C17 1.330(3) . ?
N6 C16 1.292(2) . ?
N1 C3 1.262(3) . ?
N1 C1 1.291(3) . ?
N11 H11 0.8600 . ?
N11 C37 1.293(4) . ?
N11 C36 1.334(3) . ?
C110 C109 1.339(3) . ?
C110 C111 1.320(3) . ?
C27 C26 1.356(3) . ?
C27 C28 1.329(3) . ?
N48 H48 0.8600 . ?
N48 C164 1.312(3) . ?
N48 C163 1.346(5) . ?
N47 H47 0.8600 . ?
N47 C162 1.314(3) . ?
N47 C163 1.314(3) . ?
C133 C134 1.339(3) . ?
C133 C132 1.346(2) . ?
N42 H42 0.8600 . ?
N42 C143 1.264(4) . ?
N42 C142 1.392(3) . ?
K2 O25 2.771(3) . ?
K2 O73 2.629(3) . ?
K2 O77 2.672(5) . ?
K2 O72 2.628(5) . ?
K2 O74 2.588(6) . ?
K2 O26 3.421(6) . ?
K2 O75 2.985(6) . ?
K2 C272 3.476(5) . ?
K2 O76 2.569(4) . ?
K2 C278 3.375(8) . ?
K2 C273 3.097(6) . ?
K2 C1AA 3.329(5) . ?
C192 C233 1.441(4) . ?
C24 C25 1.347(3) . ?
C24 C3 1.419(3) . ?
C24 C29 1.328(4) . ?
N34 H34 0.8600 . ?
N34 C120 1.295(4) . ?
N34 C119 1.314(3) . ?
C196 C197 1.339(3) . ?
C196 C195 1.312(4) . ?
C191 C213 1.435(4) . ?
C134 H134 0.9300 . ?
C134 C135 1.334(4) . ?
N17 H17 0.8600 . ?
N17 C57 1.332(3) . ?
N17 C58 1.364(4) . ?
C173 C174 1.338(3) . ?
C173 C172 1.339(4) . ?
C247 C252 1.308(4) . ?
C247 C248 1.383(3) . ?
C235 H235 0.9300 . ?
C235 C236 1.331(3) . ?
C235 C234 1.363(3) . ?
C26 H26 0.9300 . ?
C26 C25 1.325(3) . ?
C236 C237 1.303(3) . ?
C227 C228 1.300(3) . ?
C227 C232 1.349(4) . ?
C25 H25A 0.9300 . ?
C135 H135 0.9300 . ?
N7 H7 0.8600 . ?
N7 C17 1.295(4) . ?
N7 C18 1.313(2) . ?
C49 H49 0.9300 . ?
C49 C48 1.388(3) . ?
C49 C44 1.344(3) . ?
C170 C175 1.334(3) . ?
C170 C129 1.408(3) . ?
C170 C171 1.340(4) . ?
N53 H53 0.8600 . ?
N53 C184 1.337(3) . ?
N53 C183 1.343(4) . ?
C216 C217 1.313(3) . ?
C216 C215 1.358(3) . ?
C240 C245 1.331(3) . ?
C240 C241 1.373(4) . ?
O56 N62 1.177(4) . ?
N29 H29 0.8600 . ?
N29 C100 1.356(4) . ?
N29 C99 1.405(4) . ?
N12 H12 0.8600 . ?
N12 C38 1.337(3) . ?
N12 C37 1.343(4) . ?
O28 C120 1.180(3) . ?
C92 H92 0.9300 . ?
C92 C87 1.322(3) . ?
C92 C91 1.320(3) . ?
O60 N67 1.169(3) . ?
C153 C154 1.331(2) . ?
C153 C152 1.330(4) . ?
N43 H43 0.8600 . ?
N43 C143 1.300(3) . ?
N43 C144 1.388(4) . ?
C48 H48A 0.9300 . ?
C48 C47 1.318(3) . ?
C193 C190 1.418(3) . ?
C193 C198 1.336(4) . ?
C193 C194 1.353(4) . ?
C67 C64 1.426(3) . ?
C67 C72 1.323(4) . ?
C67 C68 1.338(3) . ?
C87 C65 1.419(3) . ?
C87 C88 1.329(4) . ?
C109 H109 0.9300 . ?
C109 C108 1.317(4) . ?
C174 H174 0.9300 . ?
C174 C175 1.343(3) . ?
C91 H91 0.9300 . ?
C71 H71 0.9300 . ?
C71 C70 1.322(3) . ?
C71 C72 1.390(3) . ?
O24 C100 1.096(4) . ?
C207 C208 1.307(4) . ?
C207 C212 1.376(3) . ?
C7 C8 1.367(3) . ?
C7 C6 1.372(3) . ?
C205 C200 1.359(3) . ?
C205 C204 1.324(4) . ?
O7AA C37 1.170(3) . ?
C89 H89 0.9300 . ?
C89 C88 1.307(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.317(3) . ?
C218 H218 0.9300 . ?
C218 C213 1.344(3) . ?
C218 C217 1.367(4) . ?
C74 C75 1.335(4) . ?
C74 C79 1.375(3) . ?
C47 C46 1.356(3) . ?
C28 H28A 0.9300 . ?
C28 C29 1.308(3) . ?
C70 C69 1.340(4) . ?
O18 C17 1.205(4) . ?
C213 C214 1.338(4) . ?
N30 H30 0.8600 . ?
N30 C100 1.379(4) . ?
N30 C101 1.347(3) . ?
C44 C45 1.358(3) . ?
C44 C2 1.398(3) . ?
C200 C201 1.333(3) . ?
C177 C182 1.344(3) . ?
C177 C178 1.337(4) . ?
C197 H197 0.9300 . ?
C197 C198 1.351(3) . ?
C245 C244 1.333(3) . ?
C51 C52 1.326(4) . ?
C51 C56 1.362(4) . ?
C154 H154 0.9300 . ?
C154 C155 1.318(4) . ?
C45 H45A 0.9300 . ?
C45 C46 1.331(4) . ?
C175 H175 0.9300 . ?
C234 H234 0.9300 . ?
C234 C233 1.350(3) . ?
C198 H198 0.9300 . ?
C128 C150 1.427(4) . ?
C43 H43A 0.9300 . ?
C43 C38 1.3900 . ?
C43 C42 1.3900 . ?
C38 C39 1.3900 . ?
C39 H39 0.9300 . ?
C39 C40 1.3900 . ?
C40 H40A 0.9300 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C41 N13 1.290(5) . ?
C42 H42A 0.9300 . ?
O42 C143 1.215(3) . ?
C72 H72 0.9300 . ?
N67 O59 1.203(4) . ?
N67 C230 1.419(4) . ?
C132 H132 0.9300 . ?
C132 C131 1.328(4) . ?
O21 N26 1.144(4) . ?
C155 H155 0.9300 . ?
C155 C150 1.345(4) . ?
C69 H69 0.9300 . ?
C69 C68 1.342(3) . ?
O3BA N18 1.114(4) . ?
C252 H252 0.9300 . ?
C252 C251 1.321(4) . ?
C225 C220 1.362(4) . ?
C225 C224 1.321(4) . ?
C217 H217 0.9300 . ?
O52 N54 1.164(5) . ?
C94 C99 1.300(4) . ?
C94 C95 1.330(4) . ?
C88 H88 0.9300 . ?
C208 H208 0.9300 . ?
C208 C209 1.322(3) . ?
C75 H75 0.9300 . ?
C75 C76 1.376(5) . ?
N62 O55 1.203(3) . ?
N62 C210 1.411(3) . ?
C137 C142 1.328(4) . ?
C137 C138 1.320(4) . ?
O64 N72 1.159(4) . ?
C4 C1 1.432(3) . ?
C4 C5 1.351(3) . ?
C4 C9 1.327(3) . ?
C107 C66 1.415(4) . ?
C107 C108 1.326(3) . ?
C107 C112 1.343(3) . ?
C131 H131 0.9300 . ?
O63 N72 1.203(3) . ?
C46 H46A 0.9300 . ?
C220 C221 1.327(4) . ?
C172 H172 0.9300 . ?
C172 C171 1.333(3) . ?
C171 H171 0.9300 . ?
C152 H152 0.9300 . ?
C152 C151 1.378(4) . ?
C108 H108 0.9300 . ?
C68 H68 0.9300 . ?
C6 H6A 0.9300 . ?
C6 C5 1.331(3) . ?
C150 C151 1.334(3) . ?
C228 H228 0.9300 . ?
C228 C229 1.360(4) . ?
C195 H195 0.9300 . ?
C195 C194 1.317(4) . ?
C233 C238 1.335(3) . ?
C29 H29A 0.9300 . ?
O46 C163 1.176(4) . ?
N26 C84 1.448(5) . ?
N26 O22 1.144(4) . ?
C79 C78 1.352(4) . ?
C184 C189 1.317(4) . ?
C184 C185 1.377(5) . ?
C212 H212 0.9300 . ?
C212 C211 1.329(4) . ?
C182 C181 1.384(3) . ?
C237 H237 0.9300 . ?
C237 C238 1.328(4) . ?
C81 C82 1.319(4) . ?
C81 C86 1.308(4) . ?
C178 H178 0.9300 . ?
C178 C179 1.358(4) . ?
C52 H52A 0.9300 . ?
C52 C53 1.330(4) . ?
C210 C209 1.323(4) . ?
C210 C211 1.352(4) . ?
C151 H151 0.9300 . ?
N72 C250 1.381(4) . ?
C224 H224 0.9300 . ?
C224 C223 1.292(4) . ?
C56 C55 1.368(4) . ?
C5 H5A 0.9300 . ?
C231 H231 0.9300 . ?
C231 C230 1.308(4) . ?
C231 C232 1.388(4) . ?
C9 H9A 0.9300 . ?
C230 C229 1.327(4) . ?
C248 H248 0.9300 . ?
C248 C249 1.344(4) . ?
C58 C59 1.311(4) . ?
C58 C63 1.346(4) . ?
C250 C251 1.338(3) . ?
C250 C249 1.356(4) . ?
C111 H111 0.9300 . ?
C111 C112 1.343(4) . ?
C112 H112 0.9300 . ?
C189 H189 0.9300 . ?
C189 C188 1.411(4) . ?
C142 C141 1.373(4) . ?
C114 C119 1.397(5) . ?
C114 C115 1.344(4) . ?
C204 H204 0.9300 . ?
C204 C203 1.326(4) . ?
C209 H209 0.9300 . ?
C244 H244 0.9300 . ?
C244 C243 1.338(4) . ?
C78 H78 0.9300 . ?
C78 C77 1.313(4) . ?
C232 H232 0.9300 . ?
O43 N44 1.167(3) . ?
C215 H215 0.9300 . ?
C215 C214 1.312(4) . ?
O25 N31 1.152(5) . ?
C99 C98 1.335(3) . ?
C229 H229 0.9300 . ?
C55 H55 0.9300 . ?
C55 C54 1.309(4) . ?
C119 C118 1.315(4) . ?
C223 H223 0.9300 . ?
C223 C222 1.334(5) . ?
C181 H181 0.9300 . ?
C181 C180 1.288(5) . ?
C149 H149 0.9300 . ?
C149 C148 1.321(4) . ?
C149 C144 1.337(3) . ?
C98 H98 0.9300 . ?
C98 C97 1.334(5) . ?
C251 H251 0.9300 . ?
O9AA N13 1.162(5) . ?
C214 H214 0.9300 . ?
C139 H139 0.9300 . ?
C139 C138 1.340(4) . ?
C139 C140 1.306(6) . ?
C211 H211 0.9300 . ?
C59 H59 0.9300 . ?
C59 C60 1.306(5) . ?
C61 C60 1.366(4) . ?
C61 C62 1.260(4) . ?
C61 N18 1.437(4) . ?
C188 H188 0.9300 . ?
C188 C187 1.258(5) . ?
C84 C83 1.314(5) . ?
C84 C85 1.325(5) . ?
C203 H203 0.9300 . ?
C203 C202 1.289(4) . ?
C187 C186 1.279(6) . ?
C187 N54 1.445(4) . ?
C221 H221 0.9300 . ?
C221 C222 1.329(4) . ?
C82 H82 0.9300 . ?
C82 C83 1.390(5) . ?
C249 H249 0.9300 . ?
C76 H76 0.9300 . ?
C76 C77 1.356(4) . ?
C96 H96 0.9300 . ?
C96 C97 1.293(5) . ?
C96 C95 1.346(4) . ?
C115 H115 0.9300 . ?
C115 C116 1.329(4) . ?
C201 H201 0.9300 . ?
C201 C202 1.350(4) . ?
C148 H148 0.9300 . ?
C148 C147 1.319(5) . ?
C222 H222 0.9300 . ?
C243 H243 0.9300 . ?
C243 C242 1.316(4) . ?
C138 H138 0.9300 . ?
C179 H179 0.9300 . ?
C179 C180 1.363(4) . ?
C180 H180 0.9300 . ?
C238 H238 0.9300 . ?
C194 H194 0.9300 . ?
C97 H97 0.9300 . ?
C54 H54 0.9300 . ?
C54 C53 1.330(5) . ?
C60 H60 0.9300 . ?
C83 H83 0.9300 . ?
C118 H118 0.9300 . ?
C118 C117 1.361(6) . ?
C77 H77 0.9300 . ?
N74 C308 1.506(5) . ?
N74 C300 1.523(4) . ?
N74 C312 1.419(4) . ?
N74 C304 1.499(5) . ?
C140 H140 0.9300 . ?
C140 C141 1.287(4) . ?
C53 H53A 0.9300 . ?
O71 C266 1.483(5) . ?
O71 C267 1.525(7) . ?
C241 H241 0.9300 . ?
C241 C242 1.350(4) . ?
C95 H95 0.9300 . ?
C144 C145 1.398(5) . ?
C141 H141 0.9300 . ?
N75 C316 1.517(4) . ?
N75 C324 1.569(5) . ?
N75 C328 1.450(4) . ?
N75 C320 1.494(5) . ?
C185 H185 0.9300 . ?
C185 C186 1.336(5) . ?
C32 H32A 0.9300 . ?
C32 C31 1.3900 . ?
C32 C33 1.3900 . ?
C31 C36 1.3900 . ?
C36 C35 1.3900 . ?
C35 H35A 0.9300 . ?
C35 C34 1.3900 . ?
C34 H34A 0.9300 . ?
C34 C33 1.3900 . ?
C33 H33A 0.9300 . ?
C63 H63 0.9300 . ?
C63 C62 1.387(5) . ?
O79 C293 1.405(8) . ?
O79 C5AA 1.751(8) . ?
O51 N54 1.168(5) . ?
N31 O26 1.166(5) . ?
N31 C104 1.315(4) . ?
O73 C272 1.563(7) . ?
O73 C271 1.454(9) . ?
O67 C260 1.703(7) . ?
O67 C259 1.525(7) . ?
C308 H30A 0.9700 . ?
C308 H30B 0.9700 . ?
C308 C309 1.444(6) . ?
C242 H242 0.9300 . ?
O78 C9EA 1.461(5) . ?
O78 C292 1.345(6) . ?
C202 H202 0.9300 . ?
C316 H31A 0.9700 . ?
C316 H31B 0.9700 . ?
C316 C317 1.404(8) . ?
O66 C268 1.447(6) . ?
O66 C3AA 1.480(4) . ?
C86 H86 0.9300 . ?
C86 C85 1.339(5) . ?
C116 H116 0.9300 . ?
C116 C117 1.324(7) . ?
C324 H32B 0.9700 . ?
C324 H32C 0.9700 . ?
C324 C325 1.340(5) . ?
O83 C5EA 1.531(5) . ?
O83 C6EA 1.491(6) . ?
C186 H186 0.9300 . ?
C117 H117 0.9300 . ?
O77 C278 1.471(10) . ?
O77 C1AA 1.676(8) . ?
O72 C270 1.426(5) . ?
O72 C279 1.424(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C13 C14 1.3900 . ?
C12 H12A 0.9300 . ?
C12 C11 1.3900 . ?
C11 C16 1.3900 . ?
C16 C15 1.3900 . ?
C15 H15A 0.9300 . ?
C15 C14 1.3900 . ?
C14 H14A 0.9300 . ?
N49 O48 1.144(6) . ?
N49 C167 1.231(4) . ?
N49 O47 1.299(6) . ?
N76 C336 1.358(5) . ?
N76 C332 1.528(4) . ?
N76 C343 1.549(5) . ?
N76 C340 1.551(6) . ?
C334 H33G 0.9700 . ?
C334 H33H 0.9700 . ?
C334 C335 1.471(6) . ?
C334 C333 1.423(5) . ?
C85 H85 0.9300 . ?
C122 H122 0.9300 . ?
C122 C121 1.3900 . ?
C122 C123 1.3900 . ?
C121 C126 1.3900 . ?
C126 H126 0.9300 . ?
C126 C125 1.3900 . ?
C125 H125 0.9300 . ?
C125 C124 1.3900 . ?
C124 C123 1.3900 . ?
C124 N36 1.279(5) . ?
C123 H123 0.9300 . ?
N44 O44 1.250(5) . ?
N44 C147 1.367(6) . ?
O2BA N18 1.208(4) . ?
C301 C302 1.506(5) . ?
C301 C300 1.380(6) . ?
C302 H30C 0.9700 . ?
C302 H30D 0.9700 . ?
C302 C303 1.530(7) . ?
C326 H32D 0.9700 . ?
C326 H32E 0.9700 . ?
C326 C325 1.450(6) . ?
C326 C327 1.497(5) . ?
C336 H33I 0.9700 . ?
C336 H33J 0.9700 . ?
C336 C337 1.418(7) . ?
O70 C265 1.151(9) . ?
N36 O29 1.144(6) . ?
N36 O30 1.557(5) . ?
C62 H62 0.9300 . ?
O74 C273 1.110(6) . ?
O74 C274 1.584(7) . ?
C310 H31J 0.9700 . ?
C310 H31K 0.9700 . ?
C310 C311 1.323(6) . ?
C310 C309 1.519(8) . ?
C300 H30E 0.9700 . ?
C300 H30F 0.9700 . ?
C106 H106 0.9300 . ?
C106 C101 1.3900 . ?
C106 C105 1.3900 . ?
C101 C102 1.3900 . ?
C102 H102 0.9300 . ?
C102 C103 1.3900 . ?
C103 H103 0.9300 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C105 H105 0.9300 . ?
C312 H31L 0.9700 . ?
C312 H31M 0.9700 . ?
C312 C313 1.421(5) . ?
C325 H32F 0.9700 . ?
C325 H32G 0.9700 . ?
C332 H33K 0.9700 . ?
C332 H33L 0.9700 . ?
C332 C333 1.359(5) . ?
C343 H34B 0.9700 . ?
C343 H34C 0.9700 . ?
C343 C344 1.521(6) . ?
C328 H32H 0.9700 . ?
C328 H32I 0.9700 . ?
C328 C329 1.392(5) . ?
C329 H32J 0.9700 . ?
C329 H32K 0.9700 . ?
C329 C330 1.488(7) . ?
C303 H30G 0.9600 . ?
C303 H30H 0.9600 . ?
C303 H30I 0.9600 . ?
C335 H33M 0.9600 . ?
C335 H33N 0.9600 . ?
C335 H33O 0.9600 . ?
C333 H33P 0.9700 . ?
C333 H33Q 0.9700 . ?
C145 H145 0.9300 . ?
C145 C146 1.422(8) . ?
C270 C271 1.522(8) . ?
C268 C267 1.518(6) . ?
O81 C9AA 1.755(9) . ?
O81 C3DA 1.111(13) . ?
N73 C255 1.390(4) . ?
N73 C256 1.470(7) . ?
N73 C254 1.525(7) . ?
N73 C253 1.544(7) . ?
C321 H32L 0.9700 . ?
C321 H32M 0.9700 . ?
C321 C322 1.374(7) . ?
C321 C320 1.560(5) . ?
C342 H34D 0.9600 . ?
C342 H34E 0.9600 . ?
C342 H34F 0.9600 . ?
C342 C341 1.506(8) . ?
C255 H25B 0.9600 . ?
C255 H25C 0.9600 . ?
C255 H25D 0.9600 . ?
C147 C146 1.445(6) . ?
C3AA C259 1.311(10) . ?
C9EA C6EA 1.545(7) . ?
C327 H32N 0.9600 . ?
C327 H32O 0.9600 . ?
C327 H32P 0.9600 . ?
C341 H34G 0.9700 . ?
C341 H34H 0.9700 . ?
C341 C340 1.539(7) . ?
C322 H32Q 0.9700 . ?
C322 H32R 0.9700 . ?
C322 C323 1.466(8) . ?
C146 H146 0.9300 . ?
C337 H33R 0.9700 . ?
C337 H33S 0.9700 . ?
C337 C338 1.506(6) . ?
C354 C355 1.599(8) . ?
C279 C278 1.525(7) . ?
C340 H34I 0.9700 . ?
C340 H34J 0.9700 . ?
O8AA N13 1.226(4) . ?
C311 H31N 0.9600 . ?
C311 H31O 0.9600 . ?
C311 H31P 0.9600 . ?
C272 C273 1.660(9) . ?
C266 C265 1.696(9) . ?
C320 H32S 0.9700 . ?
C320 H32T 0.9700 . ?
C304 H30J 0.9700 . ?
C304 H30K 0.9700 . ?
C304 C305 1.550(4) . ?
C313 H31Q 0.9700 . ?
C313 H31R 0.9700 . ?
C313 C314 1.577(6) . ?
C292 C293 1.526(7) . ?
C276 O76 1.576(9) . ?
C5EA C9CA 1.560(7) . ?
C261 O68 1.558(8) . ?
C305 H30L 0.9700 . ?
C305 H30M 0.9700 . ?
C305 C306 1.359(6) . ?
C260 O68 1.667(8) . ?
O80 C5AA 1.419(7) . ?
O80 C9AA 1.552(8) . ?
O76 C1AA 1.553(9) . ?
C306 H30N 0.9700 . ?
C306 H30O 0.9700 . ?
C306 C307 1.439(8) . ?
C309 H30P 0.9700 . ?
C309 H30Q 0.9700 . ?
C21 C22 1.3900 . ?
C21 C20 1.3900 . ?
C21 N8 1.442(5) . ?
C22 H22A 0.9300 . ?
C22 C23 1.3900 . ?
C23 H23A 0.9300 . ?
C23 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C20 1.3900 . ?
C20 H20 0.9300 . ?
C165 H165 0.9300 . ?
C165 C164 1.3900 . ?
C165 C166 1.3900 . ?
C164 C169 1.3900 . ?
C169 H169 0.9300 . ?
C169 C168 1.3900 . ?
C168 H168 0.9300 . ?
C168 C167 1.3900 . ?
C167 C166 1.3900 . ?
C166 H166 0.9300 . ?
C160 H160 0.9300 . ?
C160 C161 1.3900 . ?
C160 C159 1.3900 . ?
C161 H161 0.9300 . ?
C161 C162 1.3900 . ?
C162 C157 1.3900 . ?
C157 C158 1.3900 . ?
C158 H158 0.9300 . ?
C158 C159 1.3900 . ?
C159 H159 0.9300 . ?
C9CA C0AA 1.334(6) . ?
C318 H31C 0.9700 . ?
C318 H31D 0.9700 . ?
C318 C319 1.316(6) . ?
C318 C317 1.481(6) . ?
C315 C314 1.558(9) . ?
C331 H33B 0.9600 . ?
C331 H33C 0.9600 . ?
C331 H33D 0.9600 . ?
C331 C330 1.600(13) . ?
C314 H31S 0.9700 . ?
C314 H31T 0.9700 . ?
C319 H31E 0.9600 . ?
C319 H31F 0.9600 . ?
C319 H31G 0.9600 . ?
C317 H31H 0.9700 . ?
C317 H31I 0.9700 . ?
C330 H33E 0.9700 . ?
C330 H33F 0.9700 . ?
C345 C346 1.241(8) . ?
C345 C344 1.242(8) . ?
C384 C0FA 1.539(9) . ?
C384 C385 1.541(11) . ?
C380 N79 1.676(15) . ?
C380 C381 1.507(9) . ?
C380 C387 1.517(15) . ?
C355 N77 1.463(13) . ?
C355 C356 1.510(15) . ?
N79 C0FA 1.755(15) . ?
N79 C387 1.663(18) . ?
C0FA C386 1.555(9) . ?
C0FA C387 1.478(10) . ?
C346 C344 1.803(11) . ?
C339 H33T 0.9600 . ?
C339 H33U 0.9600 . ?
C339 H33V 0.9600 . ?
C339 C338 1.552(12) . ?
C381 C382 1.532(8) . ?
C338 H33W 0.9700 . ?
C338 H33X 0.9700 . ?
C2EA C3DA 1.249(14) . ?
C2EA C0AA 1.599(11) . ?
C351 C352 1.590(10) . ?
C351 N77 1.776(14) . ?
C366 C365 1.575(9) . ?
C373 C372 1.589(8) . ?
C365 C364 1.537(10) . ?
C349 C350 1.523(7) . ?
C349 C348 1.580(7) . ?
C372 C371 1.504(12) . ?
N80 C396 1.572(12) . ?
N80 C403 1.732(11) . ?
N80 C405 1.474(9) . ?
N78 C364 1.567(14) . ?
N78 C370 1.569(9) . ?
N77 C348 1.518(9) . ?
C371 C370 1.621(10) . ?
C396 C403 1.32(2) . ?
C307 H30R 0.9600 . ?
C307 H30S 0.9600 . ?
C307 H30T 0.9600 . ?
C350 C348 2.032(16) . ?
C401 C405 2.016(13) . ?
C401 C400 1.640(9) . ?
C401 C402 1.518(10) . ?
C403 C404 1.534(7) . ?
C405 C400 1.538(11) . ?
C257 H257 0.9800 . ?
C257 C256 1.632(8) . ?
C257 O65 1.453(7) . ?
C257 C258 1.593(8) . ?
C256 H25E 0.9700 . ?
C256 H25F 0.9700 . ?
C254 H25G 0.9600 . ?
C254 H25H 0.9600 . ?
C254 H25I 0.9600 . ?
C253 H25J 0.9600 . ?
C253 H25K 0.9600 . ?
C253 H25L 0.9600 . ?
O65 H65A 0.8200 . ?
C258 H25M 0.9600 . ?
C258 H25N 0.9600 . ?
C258 H25O 0.9600 . ?
N8 O20 1.241(8) . ?
N8 O19 1.165(7) . ?
N81 C6AA 1.502(6) 2_656 ?
N81 C6AA 1.501(6) . ?
N81 C4AA 1.478(7) 2_656 ?
N81 C4AA 1.478(7) . ?
N81 C8AA 1.548(5) 2_656 ?
N81 C8AA 1.548(5) . ?
C7AA C6AA 1.581(7) . ?
C4AA C4AA 0.000(11) 2_656 ?
C8AA C2AA 1.543(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 P2 O8 109.50(8) . . ?
O5 P2 O6 109.93(9) . . ?
O6 P2 O8 108.83(10) . . ?
O7 P2 O5 109.59(9) . . ?
O7 P2 O8 109.69(8) . . ?
O7 P2 O6 109.29(9) . . ?
O4 P1 O2 109.54(9) . . ?
O4 P1 O1 110.04(9) . . ?
O4 P1 O3 110.79(10) . . ?
O1 P1 O2 110.04(10) . . ?
O3 P1 O2 108.32(9) . . ?
O3 P1 O1 108.07(9) . . ?
O11 P3 O12 108.50(9) . . ?
O10 P3 O11 109.82(9) . . ?
O10 P3 O12 109.80(8) . . ?
O10 P3 O9 110.95(9) . . ?
O9 P3 O11 108.86(8) . . ?
O9 P3 O12 108.87(10) . . ?
O15 P4 O13 109.56(9) . . ?
O15 P4 O16 109.74(8) . . ?
O15 P4 O14 110.79(9) . . ?
O13 P4 O16 108.09(9) . . ?
O14 P4 O13 110.15(9) . . ?
O14 P4 O16 108.46(10) . . ?
O0AA K4 O0AA 180.0 . 7 ?
O0AA K4 O2AA 55.2(3) 7 7 ?
O0AA K4 O2AA 124.8(3) . 7 ?
O0AA K4 O2AA 55.2(3) . . ?
O0AA K4 O2AA 124.8(3) 7 . ?
O0AA K4 O1AA 118.4(3) . 7 ?
O0AA K4 O1AA 118.3(3) 7 . ?
O0AA K4 O1AA 61.6(3) 7 7 ?
O0AA K4 O1AA 61.7(3) . . ?
O0AA K4 O3AA 88.3(4) 7 . ?
O0AA K4 O3AA 91.7(4) 7 7 ?
O0AA K4 O3AA 91.7(4) . . ?
O0AA K4 O3AA 88.3(4) . 7 ?
O2AA K4 O2AA 180.0 . 7 ?
O2AA K4 O1AA 122.9(3) . 7 ?
O2AA K4 O1AA 57.1(3) 7 7 ?
O2AA K4 O1AA 122.9(3) 7 . ?
O2AA K4 O1AA 57.1(3) . . ?
O2AA K4 O3AA 126.5(3) 7 7 ?
O2AA K4 O3AA 53.5(3) 7 . ?
O2AA K4 O3AA 126.5(3) . . ?
O2AA K4 O3AA 53.5(3) . 7 ?
O1AA K4 O1AA 180.0 7 . ?
O1AA K4 O3AA 109.4(3) . 7 ?
O1AA K4 O3AA 70.6(3) . . ?
O1AA K4 O3AA 70.6(3) 7 7 ?
O1AA K4 O3AA 109.4(3) 7 . ?
O3AA K4 O3AA 180.0 7 . ?
C27 N9 H9 117.0 . . ?
C30 N9 H9 117.0 . . ?
C30 N9 C27 125.94(19) . . ?
C110 N32 H32 117.2 . . ?
C113 N32 H32 117.2 . . ?
C113 N32 C110 125.54(17) . . ?
C90 N27 H27 117.4 . . ?
C90 N27 C93 125.1(2) . . ?
C93 N27 H27 117.4 . . ?
C192 N57 C191 114.0(2) . . ?
C176 N50 H50 117.9 . . ?
C173 N50 H50 117.9 . . ?
C173 N50 C176 124.2(2) . . ?
C10 N4 H4 116.6 . . ?
C10 N4 C7 126.8(2) . . ?
C7 N4 H4 116.6 . . ?
C246 N71 H71A 116.7 . . ?
C246 N71 C247 126.58(17) . . ?
C247 N71 H71A 116.7 . . ?
C50 N14 H14 117.0 . . ?
C50 N14 C47 126.01(18) . . ?
C47 N14 H14 117.0 . . ?
C219 N64 H64 117.5 . . ?
C219 N64 C220 125.1(2) . . ?
C220 N64 H64 117.5 . . ?
C156 N45 H45 118.0 . . ?
C153 N45 H45 118.0 . . ?
C153 N45 C156 124.08(15) . . ?
C236 N68 H68A 116.6 . . ?
C239 N68 H68A 116.6 . . ?
C239 N68 C236 126.71(19) . . ?
C10 N5 H5 117.5 . . ?
C10 N5 C11 125.0(2) . . ?
C11 N5 H5 117.5 . . ?
C216 N63 H63A 117.2 . . ?
C219 N63 H63A 117.2 . . ?
C219 N63 C216 125.58(19) . . ?
C156 N46 H46 118.2 . . ?
C156 N46 C157 123.56(19) . . ?
C157 N46 H46 118.2 . . ?
C199 N59 H59A 118.5 . . ?
C199 N59 C200 123.1(2) . . ?
C200 N59 H59A 118.5 . . ?
C136 N40 H40 117.4 . . ?
C136 N40 C133 125.11(19) . . ?
C133 N40 H40 117.4 . . ?
C226 N65 H65 117.1 . . ?
C226 N65 C225 125.9(2) . . ?
C225 N65 H65 117.0 . . ?
C113 N33 H33 118.0 . . ?
C113 N33 C114 124.05(19) . . ?
C114 N33 H33 118.0 . . ?
C196 N58 H58 117.3 . . ?
C199 N58 H58 117.3 . . ?
C199 N58 C196 125.5(2) . . ?
C206 N60 H60A 116.8 . . ?
C205 N60 H60A 116.8 . . ?
C205 N60 C206 126.4(2) . . ?
C192 N55 C190 113.7(2) . . ?
C246 N70 H70 116.9 . . ?
C246 N70 C245 126.23(18) . . ?
C245 N70 H70 116.9 . . ?
C50 N15 H15 117.2 . . ?
C50 N15 C51 125.56(19) . . ?
C51 N15 H15 117.2 . . ?
C176 N51 H51 117.7 . . ?
C176 N51 C177 124.7(2) . . ?
C177 N51 H51 117.6 . . ?
C73 N22 H22 116.9 . . ?
C73 N22 C70 126.12(16) . . ?
C70 N22 H22 116.9 . . ?
C190 N56 C191 114.9(2) . . ?
C136 N41 H41 116.5 . . ?
C136 N41 C137 127.01(19) . . ?
C137 N41 H41 116.5 . . ?
C128 N39 C129 115.4(2) . . ?
C206 N61 H61 117.9 . . ?
C206 N61 C207 124.2(2) . . ?
C207 N61 H61 117.9 . . ?
C226 N66 H66 116.2 . . ?
C226 N66 C227 127.7(2) . . ?
C227 N66 H66 116.2 . . ?
C239 N69 H69A 116.7 . . ?
C239 N69 C240 126.57(19) . . ?
C240 N69 H69A 116.7 . . ?
C73 N23 H23 117.9 . . ?
C73 N23 C74 124.18(19) . . ?
C74 N23 H23 117.9 . . ?
O9AA K1 C3AA 89.30(13) . . ?
O9AA K1 O69 109.55(14) . . ?
O9AA K1 C266 66.28(11) . . ?
O9AA K1 C260 128.89(14) . . ?
O9AA K1 C259 89.41(13) . . ?
O9AA K1 C265 79.74(13) . . ?
O71 K1 O9AA 74.18(11) . . ?
O71 K1 O67 125.06(15) . . ?
O71 K1 O66 60.80(10) . . ?
O71 K1 O70 71.21(15) . . ?
O71 K1 C3AA 82.15(13) . . ?
O71 K1 O69 124.59(13) . . ?
O71 K1 C266 24.06(11) . . ?
O71 K1 C260 143.24(16) . . ?
O71 K1 C259 102.93(15) . . ?
O71 K1 C265 50.56(15) . . ?
O67 K1 O9AA 106.25(11) . . ?
O67 K1 C3AA 43.50(14) . . ?
O67 K1 O69 107.34(14) . . ?
O67 K1 C266 148.03(16) . . ?
O67 K1 C260 31.26(14) . . ?
O67 K1 C259 25.21(13) . . ?
O67 K1 C265 171.87(19) . . ?
O66 K1 O9AA 75.74(12) . . ?
O66 K1 O67 66.18(12) . . ?
O66 K1 C3AA 23.06(11) . . ?
O66 K1 O69 172.94(11) . . ?
O66 K1 C266 81.96(12) . . ?
O66 K1 C260 94.42(14) . . ?
O66 K1 C259 42.26(13) . . ?
O66 K1 C265 110.94(16) . . ?
O70 K1 O9AA 79.21(16) . . ?
O70 K1 O67 163.55(19) . . ?
O70 K1 O66 130.14(16) . . ?
O70 K1 C3AA 152.95(17) . . ?
O70 K1 O69 56.48(16) . . ?
O70 K1 C266 48.42(16) . . ?
O70 K1 C260 134.26(19) . . ?
O70 K1 C259 168.22(18) . . ?
O70 K1 C265 21.27(18) . . ?
O69 K1 C3AA 150.07(13) . . ?
O69 K1 C266 104.33(14) . . ?
O69 K1 C260 78.63(15) . . ?
O69 K1 C259 131.75(15) . . ?
O69 K1 C265 75.08(16) . . ?
C266 K1 C3AA 104.53(14) . . ?
C266 K1 C259 123.86(15) . . ?
C260 K1 C3AA 71.44(15) . . ?
C260 K1 C266 163.19(16) . . ?
C260 K1 C259 56.18(15) . . ?
O68 K1 O9AA 126.69(18) . . ?
O68 K1 O71 158.60(18) . . ?
O68 K1 O67 58.68(16) . . ?
O68 K1 O66 124.14(15) . . ?
O68 K1 O70 105.4(2) . . ?
O68 K1 C3AA 101.08(17) . . ?
O68 K1 O69 49.04(15) . . ?
O68 K1 C266 151.51(16) . . ?
O68 K1 C260 29.97(18) . . ?
O68 K1 C259 83.75(16) . . ?
O68 K1 C265 122.36(18) . . ?
C259 K1 C3AA 21.59(16) . . ?
C265 K1 C3AA 132.70(18) . . ?
C265 K1 C266 29.47(16) . . ?
C265 K1 C260 146.73(17) . . ?
C265 K1 C259 153.16(18) . . ?
C182 N52 H52 118.2 . . ?
C183 N52 H52 118.2 . . ?
C183 N52 C182 123.7(2) . . ?
C57 N16 H16 117.7 . . ?
C57 N16 C56 124.6(2) . . ?
C56 N16 H16 117.7 . . ?
C127 N38 C128 115.21(17) . . ?
C2 N3 C3 113.8(2) . . ?
O43 K3 N44 17.11(6) . . ?
O43 K3 O81 109.02(14) . . ?
O43 K3 C293 92.29(13) . . ?
O43 K3 C5AA 130.10(11) . . ?
O43 K3 C9CA 81.76(12) . . ?
O43 K3 C3DA 96.2(3) . . ?
O79 K3 O43 109.06(12) . . ?
O79 K3 O78 66.30(13) . . ?
O79 K3 O83 123.42(14) . . ?
O79 K3 N44 94.41(11) . . ?
O79 K3 O81 102.61(15) . . ?
O79 K3 C293 24.34(15) . . ?
O79 K3 C5AA 31.75(15) . . ?
O79 K3 C9CA 165.18(14) . . ?
O79 K3 C3DA 123.6(2) . . ?
O78 K3 O43 76.92(12) . . ?
O78 K3 O83 59.14(9) . . ?
O78 K3 N44 77.84(12) . . ?
O78 K3 O81 168.86(13) . . ?
O78 K3 C293 43.36(12) . . ?
O78 K3 C5AA 95.84(14) . . ?
O78 K3 C9CA 107.94(13) . . ?
O78 K3 C3DA 169.7(3) . . ?
O83 K3 O43 72.92(9) . . ?
O83 K3 N44 88.20(10) . . ?
O83 K3 O81 131.14(11) . . ?
O83 K3 C293 102.33(13) . . ?
O83 K3 C5AA 143.99(14) . . ?
O83 K3 C9CA 48.81(13) . . ?
O83 K3 C3DA 111.80(19) . . ?
O81 K3 N44 105.00(14) . . ?
O81 K3 C293 125.86(14) . . ?
O81 K3 C5AA 73.10(15) . . ?
O81 K3 C9CA 82.54(15) . . ?
C293 K3 N44 81.38(13) . . ?
C293 K3 C5AA 56.01(15) . . ?
O80 K3 O43 127.77(14) . . ?
O80 K3 O79 52.80(16) . . ?
O80 K3 O78 118.51(15) . . ?
O80 K3 O83 159.19(15) . . ?
O80 K3 N44 112.00(13) . . ?
O80 K3 O81 50.37(16) . . ?
O80 K3 C293 76.95(16) . . ?
O80 K3 C5AA 22.95(16) . . ?
O80 K3 C9CA 128.58(17) . . ?
O80 K3 C3DA 71.7(3) . . ?
O80 K3 C0AA 114.8(2) . . ?
C5AA K3 N44 113.04(11) . . ?
C9CA K3 N44 97.67(12) . . ?
C9CA K3 C293 151.05(15) . . ?
C9CA K3 C5AA 144.60(15) . . ?
C3DA K3 N44 97.8(3) . . ?
C3DA K3 O81 21.3(2) . . ?
C3DA K3 C293 145.8(2) . . ?
C3DA K3 C5AA 94.4(3) . . ?
C3DA K3 C9CA 63.1(2) . . ?
C0AA K3 O43 75.97(16) . . ?
C0AA K3 O79 167.31(18) . . ?
C0AA K3 O78 126.37(16) . . ?
C0AA K3 O83 68.97(15) . . ?
C0AA K3 N44 88.42(15) . . ?
C0AA K3 O81 64.73(18) . . ?
C0AA K3 C293 166.9(2) . . ?
C0AA K3 C5AA 136.52(19) . . ?
C0AA K3 C9CA 22.90(15) . . ?
C0AA K3 C3DA 43.7(2) . . ?
C64 N20 C65 114.3(2) . . ?
C129 N37 C127 112.8(2) . . ?
C80 N25 H25 116.9 . . ?
C80 N25 C81 126.2(2) . . ?
C81 N25 H25 116.9 . . ?
C30 N10 H10 116.8 . . ?
C30 N10 C31 126.4(2) . . ?
C31 N10 H10 116.8 . . ?
C1 N2 C2 115.40(19) . . ?
C80 N24 H24 118.3 . . ?
C80 N24 C79 123.4(2) . . ?
C79 N24 H24 118.3 . . ?
C66 N21 C65 117.39(19) . . ?
C120 N35 H35 116.4 . . ?
C121 N35 H35 116.4 . . ?
C121 N35 C120 127.1(2) . . ?
C64 N19 C66 115.59(17) . . ?
C93 N28 H28 116.9 . . ?
C93 N28 C94 126.2(2) . . ?
C94 N28 H28 116.9 . . ?
O49 C176 N50 123.91(17) . . ?
O49 C176 N51 124.9(2) . . ?
N51 C176 N50 111.1(2) . . ?
N27 C90 C91 126.94(18) . . ?
N27 C90 C89 117.0(2) . . ?
C91 C90 C89 116.01(17) . . ?
C135 C130 C127 118.0(2) . . ?
C131 C130 C135 118.0(2) . . ?
C131 C130 C127 124.00(17) . . ?
O23 C93 N27 123.73(19) . . ?
O23 C93 N28 124.95(19) . . ?
N28 C93 N27 111.3(2) . . ?
O62 C246 N71 122.3(2) . . ?
O62 C246 N70 123.1(3) . . ?
N70 C246 N71 114.55(17) . . ?
C17 N6 H6 117.9 . . ?
C16 N6 H6 117.9 . . ?
C16 N6 C17 124.2(2) . . ?
C3 N1 C1 115.6(2) . . ?
C37 N11 H11 117.9 . . ?
C37 N11 C36 124.12(18) . . ?
C36 N11 H11 117.9 . . ?
C109 C110 N32 126.12(17) . . ?
C111 C110 N32 114.74(19) . . ?
C111 C110 C109 119.1(2) . . ?
N9 C27 C26 124.5(2) . . ?
C28 C27 N9 117.3(2) . . ?
C28 C27 C26 118.2(2) . . ?
C164 N48 H48 116.7 . . ?
C164 N48 C163 126.6(2) . . ?
C163 N48 H48 116.7 . . ?
O41 C136 N40 123.7(2) . . ?
O41 C136 N41 124.25(18) . . ?
N41 C136 N40 111.99(19) . . ?
O0BA C50 N14 123.0(2) . . ?
O0BA C50 N15 123.2(2) . . ?
N14 C50 N15 113.75(19) . . ?
C162 N47 H47 118.3 . . ?
C163 N47 H47 118.3 . . ?
C163 N47 C162 123.5(3) . . ?
N65 C226 N66 114.6(2) . . ?
O58 C226 N65 123.5(2) . . ?
O58 C226 N66 121.9(3) . . ?
C134 C133 N40 125.55(16) . . ?
C134 C133 C132 119.6(2) . . ?
C132 C133 N40 114.9(2) . . ?
C143 N42 H42 116.6 . . ?
C143 N42 C142 126.8(2) . . ?
C142 N42 H42 116.6 . . ?
O25 K2 O26 36.02(8) . . ?
O25 K2 O75 110.62(13) . . ?
O25 K2 C272 67.35(10) . . ?
O25 K2 C278 90.25(14) . . ?
O25 K2 C273 79.84(12) . . ?
O25 K2 C1AA 130.05(14) . . ?
O73 K2 O25 74.00(9) . . ?
O73 K2 O77 125.49(14) . . ?
O73 K2 O26 103.38(12) . . ?
O73 K2 O75 123.24(14) . . ?
O73 K2 C272 25.09(15) . . ?
O73 K2 C278 105.31(16) . . ?
O73 K2 C273 51.33(15) . . ?
O73 K2 C1AA 142.80(15) . . ?
O77 K2 O25 108.82(13) . . ?
O77 K2 O26 74.95(13) . . ?
O77 K2 O75 106.94(13) . . ?
O77 K2 C272 150.24(17) . . ?
O77 K2 C278 24.85(14) . . ?
O77 K2 C273 170.17(14) . . ?
O77 K2 C1AA 29.95(16) . . ?
O72 K2 O25 77.49(11) . . ?
O72 K2 O73 61.07(13) . . ?
O72 K2 O77 66.54(12) . . ?
O72 K2 O26 74.25(15) . . ?
O72 K2 O75 171.32(13) . . ?
O72 K2 C272 84.15(15) . . ?
O72 K2 C278 44.27(12) . . ?
O72 K2 C273 112.17(13) . . ?
O72 K2 C1AA 93.62(16) . . ?
O74 K2 O25 78.82(14) . . ?
O74 K2 O73 70.69(14) . . ?
O74 K2 O77 163.12(14) . . ?
O74 K2 O72 130.34(12) . . ?
O74 K2 O26 107.92(16) . . ?
O74 K2 O75 56.25(13) . . ?
O74 K2 C272 46.40(16) . . ?
O74 K2 C278 169.00(17) . . ?
O74 K2 C273 20.09(13) . . ?
O74 K2 C1AA 134.30(18) . . ?
O26 K2 C272 102.80(12) . . ?
O75 K2 O26 110.27(16) . . ?
O75 K2 C272 101.66(17) . . ?
O75 K2 C278 130.47(14) . . ?
O75 K2 C273 73.21(14) . . ?
O75 K2 C1AA 78.82(16) . . ?
O76 K2 O25 127.59(16) . . ?
O76 K2 O73 158.35(17) . . ?
O76 K2 O77 54.35(17) . . ?
O76 K2 O72 120.15(17) . . ?
O76 K2 O74 108.93(18) . . ?
O76 K2 O26 97.32(16) . . ?
O76 K2 O75 52.71(17) . . ?
O76 K2 C272 152.1(2) . . ?
O76 K2 C278 78.67(18) . . ?
O76 K2 C273 124.32(19) . . ?
O76 K2 C1AA 26.77(19) . . ?
C278 K2 O26 62.46(15) . . ?
C278 K2 C272 127.87(18) . . ?
C273 K2 O26 114.45(13) . . ?
C273 K2 C272 28.51(17) . . ?
C273 K2 C278 156.30(16) . . ?
C273 K2 C1AA 145.34(18) . . ?
C1AA K2 O26 94.08(14) . . ?
C1AA K2 C272 161.61(14) . . ?
C1AA K2 C278 54.77(18) . . ?
N57 C192 N55 127.0(2) . . ?
N57 C192 C233 116.6(2) . . ?
N55 C192 C233 116.2(2) . . ?
C25 C24 C3 119.9(2) . . ?
C29 C24 C25 116.7(2) . . ?
C29 C24 C3 123.4(2) . . ?
C120 N34 H34 119.1 . . ?
C120 N34 C119 121.8(2) . . ?
C119 N34 H34 119.1 . . ?
C197 C196 N58 123.7(2) . . ?
C195 C196 N58 115.9(2) . . ?
C195 C196 C197 120.5(2) . . ?
N57 C191 C213 117.7(2) . . ?
N56 C191 N57 125.5(2) . . ?
N56 C191 C213 116.7(2) . . ?
O5AA C73 N22 123.40(18) . . ?
O5AA C73 N23 125.2(2) . . ?
N23 C73 N22 111.35(18) . . ?
C133 C134 H134 120.3 . . ?
C133 C134 C135 119.29(17) . . ?
C135 C134 H134 120.4 . . ?
C57 N17 H17 115.7 . . ?
C57 N17 C58 128.6(2) . . ?
C58 N17 H17 115.7 . . ?
C174 C173 N50 126.5(2) . . ?
C174 C173 C172 118.80(18) . . ?
C172 C173 N50 114.7(2) . . ?
O6AA C30 N9 123.6(2) . . ?
O6AA C30 N10 125.0(2) . . ?
N10 C30 N9 111.3(2) . . ?
N71 C247 C248 122.4(2) . . ?
C252 C247 N71 117.7(2) . . ?
C252 C247 C248 119.6(2) . . ?
C236 C235 H235 120.2 . . ?
C236 C235 C234 119.6(2) . . ?
C234 C235 H235 120.2 . . ?
C27 C26 H26 120.7 . . ?
C25 C26 C27 118.6(2) . . ?
C25 C26 H26 120.7 . . ?
C235 C236 N68 123.9(2) . . ?
C237 C236 N68 116.5(2) . . ?
C237 C236 C235 119.6(2) . . ?
C228 C227 N66 117.0(2) . . ?
C228 C227 C232 121.6(3) . . ?
C232 C227 N66 121.3(2) . . ?
C24 C25 H25A 118.5 . . ?
C26 C25 C24 122.9(2) . . ?
C26 C25 H25A 118.5 . . ?
C130 C135 H135 119.4 . . ?
C134 C135 C130 121.1(2) . . ?
C134 C135 H135 119.4 . . ?
N5 C10 N4 113.2(2) . . ?
O17 C10 N4 121.4(2) . . ?
O17 C10 N5 125.3(2) . . ?
C17 N7 H7 117.4 . . ?
C17 N7 C18 125.1(2) . . ?
C18 N7 H7 117.4 . . ?
N46 C156 N45 109.84(17) . . ?
O45 C156 N45 122.3(2) . . ?
O45 C156 N46 127.8(2) . . ?
N33 C113 N32 111.61(17) . . ?
O27 C113 N32 123.7(3) . . ?
O27 C113 N33 124.7(2) . . ?
C48 C49 H49 119.5 . . ?
C44 C49 H49 119.5 . . ?
C44 C49 C48 121.1(2) . . ?
O54 C206 N60 120.7(3) . . ?
O54 C206 N61 126.9(2) . . ?
N61 C206 N60 112.4(2) . . ?
C175 C170 C129 121.0(2) . . ?
C175 C170 C171 117.63(18) . . ?
C171 C170 C129 121.2(2) . . ?
C184 N53 H53 116.0 . . ?
C184 N53 C183 128.0(2) . . ?
C183 N53 H53 116.0 . . ?
O61 C239 N68 123.3(2) . . ?
O61 C239 N69 123.7(2) . . ?
N69 C239 N68 113.03(19) . . ?
C217 C216 N63 125.5(2) . . ?
C217 C216 C215 119.7(2) . . ?
C215 C216 N63 114.9(2) . . ?
N69 C240 C241 120.16(19) . . ?
C245 C240 N69 120.7(2) . . ?
C245 C240 C241 119.1(2) . . ?
C100 N29 H29 119.4 . . ?
C100 N29 C99 121.2(3) . . ?
C99 N29 H29 119.4 . . ?
C38 N12 H12 117.8 . . ?
C38 N12 C37 124.46(17) . . ?
C37 N12 H12 117.8 . . ?
C87 C92 H92 119.1 . . ?
C91 C92 H92 119.1 . . ?
C91 C92 C87 121.8(2) . . ?
C154 C153 N45 127.1(2) . . ?
C154 C153 C152 119.1(2) . . ?
C152 C153 N45 113.76(16) . . ?
C143 N43 H43 116.2 . . ?
C143 N43 C144 127.6(2) . . ?
C144 N43 H43 116.2 . . ?
C49 C48 H48A 120.6 . . ?
C47 C48 C49 118.8(2) . . ?
C47 C48 H48A 120.6 . . ?
C198 C193 C190 120.3(2) . . ?
C198 C193 C194 117.1(2) . . ?
C194 C193 C190 122.4(2) . . ?
N55 C190 C193 116.5(2) . . ?
N56 C190 N55 124.8(2) . . ?
N56 C190 C193 118.4(2) . . ?
N64 C219 N63 113.1(2) . . ?
O57 C219 N64 125.2(2) . . ?
O57 C219 N63 121.7(2) . . ?
C72 C67 C64 119.98(18) . . ?
C72 C67 C68 119.2(2) . . ?
C68 C67 C64 120.5(2) . . ?
C92 C87 C65 119.6(2) . . ?
C92 C87 C88 118.78(19) . . ?
C88 C87 C65 121.46(19) . . ?
C110 C109 H109 119.8 . . ?
C108 C109 C110 120.45(18) . . ?
C108 C109 H109 119.8 . . ?
C173 C174 H174 120.6 . . ?
C173 C174 C175 118.9(2) . . ?
C175 C174 H174 120.5 . . ?
C90 C91 H91 119.6 . . ?
C92 C91 C90 120.7(2) . . ?
C92 C91 H91 119.6 . . ?
N3 C3 C24 115.7(2) . . ?
N1 C3 N3 125.2(2) . . ?
N1 C3 C24 119.0(2) . . ?
C70 C71 H71 120.4 . . ?
C70 C71 C72 119.2(2) . . ?
C72 C71 H71 120.4 . . ?
N61 C207 C212 122.6(2) . . ?
C208 C207 N61 117.4(2) . . ?
C208 C207 C212 119.9(2) . . ?
N4 C7 C8 125.9(2) . . ?
N4 C7 C6 116.4(2) . . ?
C8 C7 C6 117.8(2) . . ?
N60 C205 C200 120.8(2) . . ?
C204 C205 N60 123.2(2) . . ?
C204 C205 C200 115.9(2) . . ?
C90 C89 H89 119.1 . . ?
C88 C89 C90 121.9(2) . . ?
C88 C89 H89 119.1 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 H8 120.4 . . ?
C213 C218 H218 120.5 . . ?
C213 C218 C217 119.0(2) . . ?
C217 C218 H218 120.5 . . ?
N20 C65 C87 117.2(2) . . ?
N21 C65 N20 122.96(18) . . ?
N21 C65 C87 119.86(19) . . ?
C75 C74 N23 120.74(19) . . ?
C75 C74 C79 121.9(2) . . ?
C79 C74 N23 117.3(2) . . ?
N14 C47 C46 114.87(19) . . ?
C48 C47 N14 125.3(2) . . ?
C48 C47 C46 119.7(2) . . ?
N20 C64 C67 116.6(2) . . ?
N19 C64 N20 125.35(19) . . ?
N19 C64 C67 118.00(17) . . ?
C27 C28 H28A 118.9 . . ?
C29 C28 C27 122.1(2) . . ?
C29 C28 H28A 118.9 . . ?
C71 C70 N22 124.5(2) . . ?
C71 C70 C69 120.1(2) . . ?
C69 C70 N22 115.34(17) . . ?
N59 C199 N58 110.5(2) . . ?
O53 C199 N59 126.1(2) . . ?
O53 C199 N58 123.4(2) . . ?
C218 C213 C191 119.1(2) . . ?
C214 C213 C191 121.2(2) . . ?
C214 C213 C218 119.7(3) . . ?
C100 N30 H30 120.3 . . ?
C101 N30 H30 120.3 . . ?
C101 N30 C100 119.3(2) . . ?
C49 C44 C45 118.9(2) . . ?
C49 C44 C2 119.8(2) . . ?
C45 C44 C2 121.1(2) . . ?
C205 C200 N59 116.7(2) . . ?
C201 C200 N59 122.3(2) . . ?
C201 C200 C205 121.0(2) . . ?
C182 C177 N51 117.5(2) . . ?
C178 C177 N51 120.5(2) . . ?
C178 C177 C182 121.7(2) . . ?
C196 C197 H197 120.9 . . ?
C196 C197 C198 118.2(2) . . ?
C198 C197 H197 120.9 . . ?
C240 C245 N70 119.2(2) . . ?
C240 C245 C244 120.9(2) . . ?
C244 C245 N70 120.0(2) . . ?
N15 C51 C56 117.5(2) . . ?
C52 C51 N15 123.1(3) . . ?
C52 C51 C56 119.4(3) . . ?
C153 C154 H154 119.7 . . ?
C155 C154 C153 120.7(2) . . ?
C155 C154 H154 119.7 . . ?
C44 C45 H45A 120.4 . . ?
C46 C45 C44 119.3(2) . . ?
C46 C45 H45A 120.4 . . ?
C170 C175 C174 122.8(2) . . ?
C170 C175 H175 118.6 . . ?
C174 C175 H175 118.6 . . ?
C235 C234 H234 119.8 . . ?
C233 C234 C235 120.4(2) . . ?
C233 C234 H234 119.8 . . ?
C193 C198 C197 122.0(2) . . ?
C193 C198 H198 119.0 . . ?
C197 C198 H198 119.0 . . ?
N39 C128 N38 125.8(2) . . ?
N39 C128 C150 118.7(2) . . ?
N38 C128 C150 115.51(16) . . ?
C38 C43 H43A 120.0 . . ?
C38 C43 C42 120.0 . . ?
C42 C43 H43A 120.0 . . ?
N12 C38 C43 114.40(14) . . ?
N12 C38 C39 125.60(14) . . ?
C43 C38 C39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40A 120.0 . . ?
C39 C40 C41 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C42 C41 C40 120.0 . . ?
N13 C41 C40 121.1(2) . . ?
N13 C41 C42 118.4(2) . . ?
C43 C42 H42A 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C67 C72 C71 120.30(19) . . ?
C67 C72 H72 119.9 . . ?
C71 C72 H72 119.8 . . ?
O60 N67 O59 123.2(3) . . ?
O60 N67 C230 119.8(3) . . ?
O59 N67 C230 116.9(3) . . ?
C133 C132 H132 120.1 . . ?
C131 C132 C133 119.7(2) . . ?
C131 C132 H132 120.1 . . ?
C154 C155 H155 119.4 . . ?
C154 C155 C150 121.25(18) . . ?
C150 C155 H155 119.4 . . ?
C70 C69 H69 120.0 . . ?
C70 C69 C68 120.09(19) . . ?
C68 C69 H69 120.0 . . ?
C247 C252 H252 119.0 . . ?
C247 C252 C251 122.0(2) . . ?
C251 C252 H252 119.0 . . ?
C220 C225 N65 119.5(2) . . ?
C224 C225 N65 122.3(3) . . ?
C224 C225 C220 118.2(3) . . ?
C216 C217 C218 120.4(2) . . ?
C216 C217 H217 119.8 . . ?
C218 C217 H217 119.8 . . ?
C99 C94 N28 120.1(3) . . ?
C99 C94 C95 118.8(2) . . ?
C95 C94 N28 121.2(2) . . ?
C87 C88 H88 119.7 . . ?
C89 C88 C87 120.7(2) . . ?
C89 C88 H88 119.7 . . ?
C207 C208 H208 119.5 . . ?
C207 C208 C209 121.0(2) . . ?
C209 C208 H208 119.5 . . ?
C74 C75 H75 121.1 . . ?
C74 C75 C76 117.8(2) . . ?
C76 C75 H75 121.1 . . ?
N16 C57 N17 113.4(2) . . ?
O1BA C57 N16 125.6(2) . . ?
O1BA C57 N17 120.9(3) . . ?
O56 N62 O55 124.2(3) . . ?
O56 N62 C210 118.7(2) . . ?
O55 N62 C210 117.0(3) . . ?
N39 C129 C170 117.9(2) . . ?
N37 C129 N39 125.39(17) . . ?
N37 C129 C170 116.7(2) . . ?
C142 C137 N41 118.3(2) . . ?
C138 C137 N41 122.5(3) . . ?
C138 C137 C142 119.2(2) . . ?
C5 C4 C1 119.3(2) . . ?
C9 C4 C1 122.2(2) . . ?
C9 C4 C5 118.4(2) . . ?
C108 C107 C66 121.68(19) . . ?
C108 C107 C112 118.0(2) . . ?
C112 C107 C66 120.24(18) . . ?
C130 C131 C132 122.27(18) . . ?
C130 C131 H131 118.9 . . ?
C132 C131 H131 118.9 . . ?
N21 C66 N19 124.2(2) . . ?
N21 C66 C107 117.56(19) . . ?
N19 C66 C107 118.19(17) . . ?
N3 C2 C44 117.6(2) . . ?
N2 C2 N3 124.7(2) . . ?
N2 C2 C44 117.6(2) . . ?
C47 C46 H46A 119.0 . . ?
C45 C46 C47 122.1(2) . . ?
C45 C46 H46A 119.0 . . ?
N64 C220 C225 118.9(2) . . ?
C221 C220 N64 123.5(3) . . ?
C221 C220 C225 117.5(2) . . ?
C173 C172 H172 119.2 . . ?
C171 C172 C173 121.6(3) . . ?
C171 C172 H172 119.2 . . ?
C170 C171 H171 119.8 . . ?
C172 C171 C170 120.3(3) . . ?
C172 C171 H171 119.8 . . ?
O4AA C80 N25 121.1(2) . . ?
O4AA C80 N24 125.2(3) . . ?
N24 C80 N25 113.7(2) . . ?
C153 C152 H152 119.4 . . ?
C153 C152 C151 121.14(18) . . ?
C151 C152 H152 119.4 . . ?
C109 C108 C107 121.6(2) . . ?
C109 C108 H108 119.2 . . ?
C107 C108 H108 119.2 . . ?
C67 C68 C69 121.0(3) . . ?
C67 C68 H68 119.5 . . ?
C69 C68 H68 119.5 . . ?
C7 C6 H6A 119.5 . . ?
C5 C6 C7 121.0(2) . . ?
C5 C6 H6A 119.5 . . ?
C155 C150 C128 120.46(17) . . ?
C151 C150 C128 119.8(3) . . ?
C151 C150 C155 119.7(2) . . ?
C227 C228 H228 119.8 . . ?
C227 C228 C229 120.4(3) . . ?
C229 C228 H228 119.8 . . ?
C196 C195 H195 119.5 . . ?
C196 C195 C194 121.0(3) . . ?
C194 C195 H195 119.5 . . ?
N38 C127 N37 125.3(2) . . ?
N38 C127 C130 119.85(17) . . ?
N37 C127 C130 114.8(2) . . ?
C234 C233 C192 120.2(2) . . ?
C238 C233 C192 122.1(2) . . ?
C238 C233 C234 117.6(2) . . ?
C24 C29 H29A 119.3 . . ?
C28 C29 C24 121.5(2) . . ?
C28 C29 H29A 119.3 . . ?
N2 C1 N1 125.2(2) . . ?
N2 C1 C4 117.6(2) . . ?
N1 C1 C4 117.2(2) . . ?
O21 N26 C84 121.9(3) . . ?
O22 N26 O21 120.9(4) . . ?
O22 N26 C84 116.5(3) . . ?
N24 C79 C74 119.4(2) . . ?
N24 C79 C78 123.0(2) . . ?
C78 C79 C74 117.6(2) . . ?
N53 C184 C185 122.4(3) . . ?
C189 C184 N53 117.8(3) . . ?
C189 C184 C185 119.7(3) . . ?
C207 C212 H212 120.8 . . ?
C211 C212 C207 118.3(3) . . ?
C211 C212 H212 120.8 . . ?
N52 C182 C181 121.8(2) . . ?
C177 C182 N52 121.5(2) . . ?
C177 C182 C181 116.7(3) . . ?
C236 C237 H237 119.2 . . ?
C236 C237 C238 121.6(2) . . ?
C238 C237 H237 119.2 . . ?
C82 C81 N25 115.9(3) . . ?
C86 C81 N25 125.0(3) . . ?
C86 C81 C82 118.9(3) . . ?
C177 C178 H178 120.3 . . ?
C177 C178 C179 119.3(3) . . ?
C179 C178 H178 120.3 . . ?
C51 C52 H52A 119.2 . . ?
C51 C52 C53 121.6(3) . . ?
C53 C52 H52A 119.2 . . ?
C209 C210 N62 120.2(3) . . ?
C209 C210 C211 119.2(2) . . ?
C211 C210 N62 120.6(2) . . ?
C152 C151 H151 120.9 . . ?
C150 C151 C152 118.1(3) . . ?
C150 C151 H151 120.9 . . ?
N52 C183 N53 112.4(2) . . ?
O50 C183 N52 125.6(3) . . ?
O50 C183 N53 122.0(3) . . ?
N11 C37 N12 111.31(18) . . ?
O7AA C37 N11 127.0(3) . . ?
O7AA C37 N12 121.7(3) . . ?
O64 N72 O63 123.1(3) . . ?
O64 N72 C250 118.8(2) . . ?
O63 N72 C250 118.1(3) . . ?
C225 C224 H224 118.1 . . ?
C223 C224 C225 123.7(3) . . ?
C223 C224 H224 118.1 . . ?
N16 C56 C55 121.5(3) . . ?
C51 C56 N16 120.4(2) . . ?
C51 C56 C55 118.1(3) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5A 119.9 . . ?
C230 C231 H231 120.8 . . ?
C230 C231 C232 118.4(3) . . ?
C232 C231 H231 120.8 . . ?
C8 C9 C4 123.3(2) . . ?
C8 C9 H9A 118.3 . . ?
C4 C9 H9A 118.3 . . ?
C231 C230 N67 119.0(3) . . ?
C231 C230 C229 123.0(3) . . ?
C229 C230 N67 117.9(3) . . ?
C247 C248 H248 120.7 . . ?
C249 C248 C247 118.5(3) . . ?
C249 C248 H248 120.7 . . ?
C59 C58 N17 118.8(3) . . ?
C59 C58 C63 119.6(3) . . ?
C63 C58 N17 121.4(3) . . ?
C251 C250 N72 120.9(3) . . ?
C251 C250 C249 119.5(3) . . ?
C249 C250 N72 119.6(2) . . ?
C110 C111 H111 119.9 . . ?
C110 C111 C112 120.2(2) . . ?
C112 C111 H111 119.9 . . ?
C107 C112 H112 119.7 . . ?
C111 C112 C107 120.6(2) . . ?
C111 C112 H112 119.7 . . ?
N42 C143 N43 114.4(2) . . ?
O42 C143 N42 125.1(3) . . ?
O42 C143 N43 120.6(3) . . ?
C184 C189 H189 121.0 . . ?
C184 C189 C188 118.0(3) . . ?
C188 C189 H189 121.0 . . ?
C137 C142 N42 121.0(2) . . ?
C137 C142 C141 119.1(3) . . ?
C141 C142 N42 119.9(3) . . ?
N33 C114 C119 117.8(2) . . ?
C115 C114 N33 121.8(3) . . ?
C115 C114 C119 120.2(3) . . ?
C205 C204 H204 118.1 . . ?
C205 C204 C203 123.9(3) . . ?
C203 C204 H204 118.1 . . ?
C208 C209 C210 120.8(3) . . ?
C208 C209 H209 119.6 . . ?
C210 C209 H209 119.6 . . ?
C245 C244 H244 120.1 . . ?
C245 C244 C243 119.8(2) . . ?
C243 C244 H244 120.1 . . ?
C79 C78 H78 118.9 . . ?
C77 C78 C79 122.3(2) . . ?
C77 C78 H78 118.9 . . ?
N34 C120 N35 113.2(2) . . ?
O28 C120 N35 119.3(3) . . ?
O28 C120 N34 127.5(2) . . ?
C227 C232 C231 118.2(3) . . ?
C227 C232 H232 120.9 . . ?
C231 C232 H232 120.9 . . ?
N44 O43 K3 119.7(3) . . ?
N29 C100 N30 105.6(3) . . ?
O24 C100 N29 127.2(3) . . ?
O24 C100 N30 126.1(3) . . ?
C216 C215 H215 119.9 . . ?
C214 C215 C216 120.3(2) . . ?
C214 C215 H215 119.8 . . ?
N31 O25 K2 118.7(2) . . ?
C94 C99 N29 119.0(2) . . ?
C94 C99 C98 120.7(3) . . ?
C98 C99 N29 119.9(3) . . ?
C228 C229 H229 120.8 . . ?
C230 C229 C228 118.4(3) . . ?
C230 C229 H229 120.8 . . ?
C56 C55 H55 119.9 . . ?
C54 C55 C56 120.3(3) . . ?
C54 C55 H55 119.9 . . ?
N34 C119 C114 117.5(2) . . ?
N34 C119 C118 124.8(4) . . ?
C118 C119 C114 117.3(3) . . ?
C224 C223 H223 120.4 . . ?
C224 C223 C222 119.2(3) . . ?
C222 C223 H223 120.4 . . ?
C182 C181 H181 118.7 . . ?
C180 C181 C182 122.5(3) . . ?
C180 C181 H181 118.7 . . ?
N7 C17 N6 113.2(2) . . ?
O18 C17 N6 123.7(2) . . ?
O18 C17 N7 123.1(2) . . ?
C148 C149 H149 118.9 . . ?
C148 C149 C144 122.3(3) . . ?
C144 C149 H149 118.9 . . ?
C99 C98 H98 120.1 . . ?
C97 C98 C99 119.7(3) . . ?
C97 C98 H98 120.1 . . ?
C252 C251 C250 120.2(3) . . ?
C252 C251 H251 119.9 . . ?
C250 C251 H251 119.9 . . ?
N13 O9AA K1 119.9(2) . . ?
C213 C214 H214 119.6 . . ?
C215 C214 C213 120.9(2) . . ?
C215 C214 H214 119.6 . . ?
C138 C139 H139 120.6 . . ?
C140 C139 H139 120.6 . . ?
C140 C139 C138 118.8(3) . . ?
C212 C211 C210 120.7(3) . . ?
C212 C211 H211 119.7 . . ?
C210 C211 H211 119.7 . . ?
C58 C59 H59 119.0 . . ?
C60 C59 C58 122.1(3) . . ?
C60 C59 H59 119.0 . . ?
C60 C61 N18 116.0(3) . . ?
C62 C61 C60 122.9(3) . . ?
C62 C61 N18 121.0(3) . . ?
C189 C188 H188 119.7 . . ?
C187 C188 C189 120.6(4) . . ?
C187 C188 H188 119.7 . . ?
C83 C84 N26 115.6(3) . . ?
C83 C84 C85 122.4(3) . . ?
C85 C84 N26 121.5(3) . . ?
C204 C203 H203 120.4 . . ?
C202 C203 C204 119.3(3) . . ?
C202 C203 H203 120.4 . . ?
C188 C187 C186 121.3(3) . . ?
C188 C187 N54 117.5(4) . . ?
C186 C187 N54 121.1(3) . . ?
C220 C221 H221 118.6 . . ?
C220 C221 C222 122.8(3) . . ?
C222 C221 H221 118.6 . . ?
C81 C82 H82 118.9 . . ?
C81 C82 C83 122.2(3) . . ?
C83 C82 H82 118.9 . . ?
C248 C249 C250 120.2(2) . . ?
C248 C249 H249 119.9 . . ?
C250 C249 H249 119.9 . . ?
C75 C76 H76 119.8 . . ?
C77 C76 C75 120.5(3) . . ?
C77 C76 H76 119.7 . . ?
C97 C96 H96 120.4 . . ?
C97 C96 C95 119.2(3) . . ?
C95 C96 H96 120.4 . . ?
C114 C115 H115 119.4 . . ?
C116 C115 C114 121.2(4) . . ?
C116 C115 H115 119.4 . . ?
C200 C201 H201 120.3 . . ?
C200 C201 C202 119.3(2) . . ?
C202 C201 H201 120.4 . . ?
C149 C148 H148 120.0 . . ?
C147 C148 C149 120.0(3) . . ?
C147 C148 H148 120.0 . . ?
C223 C222 H222 120.8 . . ?
C221 C222 C223 118.5(3) . . ?
C221 C222 H222 120.8 . . ?
C244 C243 H243 119.5 . . ?
C242 C243 C244 120.9(3) . . ?
C242 C243 H243 119.5 . . ?
C137 C138 C139 121.0(3) . . ?
C137 C138 H138 119.5 . . ?
C139 C138 H138 119.5 . . ?
C178 C179 H179 120.4 . . ?
C178 C179 C180 119.2(3) . . ?
C180 C179 H179 120.4 . . ?
C181 C180 C179 119.8(3) . . ?
C181 C180 H180 120.1 . . ?
C179 C180 H180 120.1 . . ?
C233 C238 H238 119.4 . . ?
C237 C238 C233 121.2(2) . . ?
C237 C238 H238 119.4 . . ?
C193 C194 H194 119.4 . . ?
C195 C194 C193 121.1(3) . . ?
C195 C194 H194 119.4 . . ?
C98 C97 H97 119.8 . . ?
C96 C97 C98 120.3(3) . . ?
C96 C97 H97 119.8 . . ?
C55 C54 H54 119.3 . . ?
C55 C54 C53 121.3(3) . . ?
C53 C54 H54 119.3 . . ?
C59 C60 C61 117.8(3) . . ?
C59 C60 H60 121.1 . . ?
C61 C60 H60 121.1 . . ?
C84 C83 C82 115.6(3) . . ?
C84 C83 H83 122.2 . . ?
C82 C83 H83 122.2 . . ?
C119 C118 H118 119.6 . . ?
C119 C118 C117 120.7(4) . . ?
C117 C118 H118 119.6 . . ?
C78 C77 C76 119.6(3) . . ?
C78 C77 H77 120.2 . . ?
C76 C77 H77 120.2 . . ?
C308 N74 C300 107.2(3) . . ?
C312 N74 C308 114.0(3) . . ?
C312 N74 C300 103.7(3) . . ?
C312 N74 C304 110.4(3) . . ?
C304 N74 C308 113.9(3) . . ?
C304 N74 C300 106.8(3) . . ?
C139 C140 H140 119.0 . . ?
C141 C140 C139 122.0(3) . . ?
C141 C140 H140 119.0 . . ?
C52 C53 C54 119.0(3) . . ?
C52 C53 H53A 120.5 . . ?
C54 C53 H53A 120.5 . . ?
C266 O71 K1 109.0(3) . . ?
C266 O71 C267 109.3(3) . . ?
C267 O71 K1 122.9(3) . . ?
C240 C241 H241 120.4 . . ?
C242 C241 C240 119.1(2) . . ?
C242 C241 H241 120.4 . . ?
C94 C95 C96 121.0(3) . . ?
C94 C95 H95 119.5 . . ?
C96 C95 H95 119.5 . . ?
N43 C144 C145 120.5(3) . . ?
C149 C144 N43 117.6(3) . . ?
C149 C144 C145 121.1(4) . . ?
C142 C141 H141 120.3 . . ?
C140 C141 C142 119.5(3) . . ?
C140 C141 H141 120.3 . . ?
C316 N75 C324 107.6(3) . . ?
C328 N75 C316 112.2(3) . . ?
C328 N75 C324 101.3(3) . . ?
C328 N75 C320 111.1(3) . . ?
C320 N75 C316 115.5(3) . . ?
C320 N75 C324 108.1(3) . . ?
C184 C185 H185 121.3 . . ?
C186 C185 C184 117.4(4) . . ?
C186 C185 H185 121.3 . . ?
C31 C32 H32A 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32A 120.0 . . ?
N10 C31 C32 120.95(13) . . ?
N10 C31 C36 119.02(13) . . ?
C36 C31 C32 120.0 . . ?
N11 C36 C31 119.47(14) . . ?
N11 C36 C35 120.53(14) . . ?
C31 C36 C35 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C35 C34 C33 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C58 C63 H63 120.6 . . ?
C58 C63 C62 118.8(3) . . ?
C62 C63 H63 120.6 . . ?
C293 O79 K3 104.3(3) . . ?
C293 O79 C5AA 159.8(4) . . ?
C5AA O79 K3 95.0(2) . . ?
O25 N31 O26 120.4(4) . . ?
O25 N31 C104 122.6(3) . . ?
O26 N31 C104 117.0(4) . . ?
C272 O73 K2 109.4(3) . . ?
C271 O73 K2 119.8(3) . . ?
C271 O73 C272 112.5(4) . . ?
C260 O67 K1 91.2(2) . . ?
C259 O67 K1 104.1(3) . . ?
C259 O67 C260 161.1(4) . . ?
N74 C308 H30A 110.4 . . ?
N74 C308 H30B 110.4 . . ?
H30A C308 H30B 108.6 . . ?
C309 C308 N74 106.8(4) . . ?
C309 C308 H30A 110.4 . . ?
C309 C308 H30B 110.4 . . ?
C243 C242 C241 120.2(3) . . ?
C243 C242 H242 119.9 . . ?
C241 C242 H242 119.9 . . ?
C9EA O78 K3 113.0(3) . . ?
C292 O78 K3 118.9(3) . . ?
C292 O78 C9EA 116.0(4) . . ?
C203 C202 C201 120.6(3) . . ?
C203 C202 H202 119.7 . . ?
C201 C202 H202 119.7 . . ?
N75 C316 H31A 110.1 . . ?
N75 C316 H31B 110.1 . . ?
H31A C316 H31B 108.4 . . ?
C317 C316 N75 108.1(3) . . ?
C317 C316 H31A 110.1 . . ?
C317 C316 H31B 110.1 . . ?
C268 O66 K1 115.4(3) . . ?
C268 O66 C3AA 120.4(4) . . ?
C3AA O66 K1 111.2(3) . . ?
C81 C86 H86 119.6 . . ?
C81 C86 C85 120.9(3) . . ?
C85 C86 H86 119.6 . . ?
C115 C116 H116 120.8 . . ?
C117 C116 C115 118.4(4) . . ?
C117 C116 H116 120.8 . . ?
N75 C324 H32B 106.9 . . ?
N75 C324 H32C 106.9 . . ?
H32B C324 H32C 106.7 . . ?
C325 C324 N75 121.6(3) . . ?
C325 C324 H32B 106.9 . . ?
C325 C324 H32C 106.9 . . ?
C5EA O83 K3 106.4(2) . . ?
C6EA O83 K3 129.8(2) . . ?
C6EA O83 C5EA 112.3(3) . . ?
C187 C186 C185 123.0(4) . . ?
C187 C186 H186 118.5 . . ?
C185 C186 H186 118.5 . . ?
C118 C117 H117 119.0 . . ?
C116 C117 C118 122.1(3) . . ?
C116 C117 H117 119.0 . . ?
C278 O77 K2 105.4(3) . . ?
C278 O77 C1AA 157.0(5) . . ?
C1AA O77 K2 97.3(3) . . ?
C270 O72 K2 115.8(4) . . ?
C279 O72 K2 118.9(3) . . ?
C279 O72 C270 115.9(4) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C13 C12 C11 120.0 . . ?
C11 C12 H12A 120.0 . . ?
N5 C11 C12 121.44(14) . . ?
N5 C11 C16 118.38(14) . . ?
C12 C11 C16 120.0 . . ?
N6 C16 C11 119.22(16) . . ?
N6 C16 C15 120.63(16) . . ?
C15 C16 C11 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14A 120.0 . . ?
O48 N49 C167 135.0(5) . . ?
O48 N49 O47 112.0(4) . . ?
C167 N49 O47 108.2(4) . . ?
C336 N76 C332 110.5(4) . . ?
C336 N76 C343 114.2(4) . . ?
C336 N76 C340 110.7(3) . . ?
C332 N76 C343 105.5(2) . . ?
C332 N76 C340 106.5(3) . . ?
C343 N76 C340 109.1(4) . . ?
H33G C334 H33H 108.9 . . ?
C335 C334 H33G 110.9 . . ?
C335 C334 H33H 110.9 . . ?
C333 C334 H33G 110.9 . . ?
C333 C334 H33H 110.9 . . ?
C333 C334 C335 104.1(3) . . ?
C84 C85 C86 119.1(3) . . ?
C84 C85 H85 120.5 . . ?
C86 C85 H85 120.4 . . ?
C121 C122 H122 120.0 . . ?
C121 C122 C123 120.0 . . ?
C123 C122 H122 120.0 . . ?
N35 C121 C122 125.30(13) . . ?
N35 C121 C126 114.69(13) . . ?
C122 C121 C126 120.0 . . ?
C121 C126 H126 120.0 . . ?
C125 C126 C121 120.0 . . ?
C125 C126 H126 120.0 . . ?
C126 C125 H125 120.0 . . ?
C126 C125 C124 120.0 . . ?
C124 C125 H125 120.0 . . ?
C123 C124 C125 120.0 . . ?
N36 C124 C125 128.3(2) . . ?
N36 C124 C123 110.6(2) . . ?
C122 C123 H123 120.0 . . ?
C124 C123 C122 120.0 . . ?
C124 C123 H123 120.0 . . ?
O43 N44 K3 43.2(2) . . ?
O43 N44 O44 120.1(4) . . ?
O43 N44 C147 122.3(3) . . ?
O44 N44 K3 82.7(3) . . ?
O44 N44 C147 117.0(3) . . ?
C147 N44 K3 156.5(3) . . ?
C300 C301 C302 104.9(4) . . ?
C301 C302 H30C 110.1 . . ?
C301 C302 H30D 110.1 . . ?
C301 C302 C303 108.2(4) . . ?
H30C C302 H30D 108.4 . . ?
C303 C302 H30C 110.1 . . ?
C303 C302 H30D 110.1 . . ?
H32D C326 H32E 108.1 . . ?
C325 C326 H32D 109.5 . . ?
C325 C326 H32E 109.5 . . ?
C325 C326 C327 110.6(3) . . ?
C327 C326 H32D 109.6 . . ?
C327 C326 H32E 109.5 . . ?
N76 C336 H33I 108.0 . . ?
N76 C336 H33J 108.0 . . ?
N76 C336 C337 117.2(3) . . ?
H33I C336 H33J 107.2 . . ?
C337 C336 H33I 108.0 . . ?
C337 C336 H33J 108.0 . . ?
C265 O70 K1 101.4(4) . . ?
C124 N36 O30 101.8(3) . . ?
O29 N36 C124 131.0(3) . . ?
O29 N36 O30 115.3(4) . . ?
C61 C62 C63 118.5(3) . . ?
C61 C62 H62 120.7 . . ?
C63 C62 H62 120.7 . . ?
C273 O74 K2 106.7(5) . . ?
C273 O74 C274 125.8(7) . . ?
C274 O74 K2 117.7(4) . . ?
H31J C310 H31K 108.9 . . ?
C311 C310 H31J 110.8 . . ?
C311 C310 H31K 110.8 . . ?
C311 C310 C309 104.8(5) . . ?
C309 C310 H31J 110.8 . . ?
C309 C310 H31K 110.8 . . ?
N74 C300 H30E 108.6 . . ?
N74 C300 H30F 108.6 . . ?
C301 C300 N74 114.6(3) . . ?
C301 C300 H30E 108.6 . . ?
C301 C300 H30F 108.6 . . ?
H30E C300 H30F 107.6 . . ?
N31 O26 K2 82.9(3) . . ?
C101 C106 H106 120.0 . . ?
C101 C106 C105 120.0 . . ?
C105 C106 H106 120.0 . . ?
N30 C101 C106 126.76(14) . . ?
N30 C101 C102 113.13(15) . . ?
C102 C101 C106 120.0 . . ?
C101 C102 H102 120.0 . . ?
C101 C102 C103 120.0 . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 120.0 . . ?
C102 C103 C104 120.0 . . ?
C104 C103 H103 120.0 . . ?
N31 C104 C103 117.3(2) . . ?
N31 C104 C105 122.7(2) . . ?
C105 C104 C103 120.0 . . ?
C106 C105 H105 120.0 . . ?
C104 C105 C106 120.0 . . ?
C104 C105 H105 120.0 . . ?
N74 C312 H31L 107.7 . . ?
N74 C312 H31M 107.7 . . ?
N74 C312 C313 118.5(4) . . ?
H31L C312 H31M 107.1 . . ?
C313 C312 H31L 107.7 . . ?
C313 C312 H31M 107.7 . . ?
C324 C325 C326 112.6(3) . . ?
C324 C325 H32F 109.1 . . ?
C324 C325 H32G 109.1 . . ?
C326 C325 H32F 109.1 . . ?
C326 C325 H32G 109.1 . . ?
H32F C325 H32G 107.8 . . ?
N76 C332 H33K 108.0 . . ?
N76 C332 H33L 108.0 . . ?
H33K C332 H33L 107.2 . . ?
C333 C332 N76 117.2(3) . . ?
C333 C332 H33K 108.0 . . ?
C333 C332 H33L 108.0 . . ?
N76 C343 H34B 108.8 . . ?
N76 C343 H34C 108.8 . . ?
H34B C343 H34C 107.7 . . ?
C344 C343 N76 114.0(3) . . ?
C344 C343 H34B 108.8 . . ?
C344 C343 H34C 108.7 . . ?
N75 C328 H32H 106.8 . . ?
N75 C328 H32I 106.9 . . ?
H32H C328 H32I 106.7 . . ?
C329 C328 N75 122.0(3) . . ?
C329 C328 H32H 106.8 . . ?
C329 C328 H32I 106.8 . . ?
C328 C329 H32J 110.1 . . ?
C328 C329 H32K 110.2 . . ?
C328 C329 C330 107.8(4) . . ?
H32J C329 H32K 108.5 . . ?
C330 C329 H32J 110.2 . . ?
C330 C329 H32K 110.1 . . ?
C302 C303 H30G 109.5 . . ?
C302 C303 H30H 109.5 . . ?
C302 C303 H30I 109.5 . . ?
H30G C303 H30H 109.5 . . ?
H30G C303 H30I 109.5 . . ?
H30H C303 H30I 109.5 . . ?
C334 C335 H33M 109.5 . . ?
C334 C335 H33N 109.5 . . ?
C334 C335 H33O 109.5 . . ?
H33M C335 H33N 109.5 . . ?
H33M C335 H33O 109.5 . . ?
H33N C335 H33O 109.5 . . ?
C334 C333 H33P 109.7 . . ?
C334 C333 H33Q 109.7 . . ?
C332 C333 C334 109.8(3) . . ?
C332 C333 H33P 109.7 . . ?
C332 C333 H33Q 109.7 . . ?
H33P C333 H33Q 108.2 . . ?
C144 C145 H145 122.4 . . ?
C144 C145 C146 115.3(3) . . ?
C146 C145 H145 122.3 . . ?
O72 C270 K2 42.6(3) . . ?
O72 C270 C271 110.4(4) . . ?
C271 C270 K2 80.9(3) . . ?
O66 C268 C267 114.3(5) . . ?
C9AA O81 K3 91.3(3) . . ?
C3DA O81 K3 73.8(9) . . ?
C3DA O81 C9AA 162.1(9) . . ?
C255 N73 C256 133.2(5) . . ?
C255 N73 C254 97.3(4) . . ?
C255 N73 C253 116.9(4) . . ?
C256 N73 C254 86.9(4) . . ?
C256 N73 C253 107.4(3) . . ?
C254 N73 C253 102.5(4) . . ?
H32L C321 H32M 107.7 . . ?
C322 C321 H32L 108.9 . . ?
C322 C321 H32M 108.9 . . ?
C322 C321 C320 113.3(4) . . ?
C320 C321 H32L 108.9 . . ?
C320 C321 H32M 108.9 . . ?
H34D C342 H34E 109.5 . . ?
H34D C342 H34F 109.5 . . ?
H34E C342 H34F 109.5 . . ?
C341 C342 H34D 109.5 . . ?
C341 C342 H34E 109.5 . . ?
C341 C342 H34F 109.5 . . ?
N73 C255 H25B 109.5 . . ?
N73 C255 H25C 109.5 . . ?
N73 C255 H25D 109.5 . . ?
H25B C255 H25C 109.5 . . ?
H25B C255 H25D 109.5 . . ?
H25C C255 H25D 109.5 . . ?
C148 C147 N44 120.7(3) . . ?
C148 C147 C146 117.0(4) . . ?
N44 C147 C146 116.8(4) . . ?
O66 C3AA K1 45.8(3) . . ?
C259 C3AA K1 76.9(4) . . ?
C259 C3AA O66 113.7(5) . . ?
O78 C9EA K3 44.6(2) . . ?
O78 C9EA C6EA 120.6(4) . . ?
C6EA C9EA K3 89.3(3) . . ?
C326 C327 H32N 109.5 . . ?
C326 C327 H32O 109.4 . . ?
C326 C327 H32P 109.5 . . ?
H32N C327 H32O 109.5 . . ?
H32N C327 H32P 109.5 . . ?
H32O C327 H32P 109.5 . . ?
C342 C341 H34G 107.5 . . ?
C342 C341 H34H 107.5 . . ?
C342 C341 C340 119.2(3) . . ?
H34G C341 H34H 107.0 . . ?
C340 C341 H34G 107.5 . . ?
C340 C341 H34H 107.5 . . ?
C321 C322 H32Q 109.8 . . ?
C321 C322 H32R 109.7 . . ?
C321 C322 C323 109.6(5) . . ?
H32Q C322 H32R 108.2 . . ?
C323 C322 H32Q 109.7 . . ?
C323 C322 H32R 109.7 . . ?
C145 C146 C147 117.1(4) . . ?
C145 C146 H146 121.4 . . ?
C147 C146 H146 121.4 . . ?
C336 C337 H33R 110.8 . . ?
C336 C337 H33S 110.8 . . ?
C336 C337 C338 104.9(4) . . ?
H33R C337 H33S 108.8 . . ?
C338 C337 H33R 110.8 . . ?
C338 C337 H33S 110.8 . . ?
O72 C279 C278 106.6(5) . . ?
N76 C340 H34I 106.2 . . ?
N76 C340 H34J 106.2 . . ?
C341 C340 N76 124.3(3) . . ?
C341 C340 H34I 106.2 . . ?
C341 C340 H34J 106.3 . . ?
H34I C340 H34J 106.4 . . ?
C310 C311 H31N 109.5 . . ?
C310 C311 H31O 109.5 . . ?
C310 C311 H31P 109.5 . . ?
H31N C311 H31O 109.5 . . ?
H31N C311 H31P 109.5 . . ?
H31O C311 H31P 109.5 . . ?
O73 C272 K2 45.52(17) . . ?
O73 C272 C273 102.6(3) . . ?
C273 C272 K2 62.9(2) . . ?
O71 C266 K1 46.9(2) . . ?
O71 C266 C265 103.4(3) . . ?
C265 C266 K1 64.5(2) . . ?
N75 C320 C321 121.3(3) . . ?
N75 C320 H32S 107.0 . . ?
N75 C320 H32T 107.0 . . ?
C321 C320 H32S 107.0 . . ?
C321 C320 H32T 107.0 . . ?
H32S C320 H32T 106.7 . . ?
N74 C304 H30J 107.0 . . ?
N74 C304 H30K 107.0 . . ?
N74 C304 C305 121.2(3) . . ?
H30J C304 H30K 106.8 . . ?
C305 C304 H30J 107.0 . . ?
C305 C304 H30K 107.0 . . ?
C312 C313 H31Q 109.0 . . ?
C312 C313 H31R 109.0 . . ?
C312 C313 C314 113.0(4) . . ?
H31Q C313 H31R 107.8 . . ?
C314 C313 H31Q 109.0 . . ?
C314 C313 H31R 109.0 . . ?
O78 C292 C293 105.4(4) . . ?
O83 C5EA K3 48.55(17) . . ?
O83 C5EA C9CA 110.2(4) . . ?
C9CA C5EA K3 70.5(2) . . ?
C304 C305 H30L 108.9 . . ?
C304 C305 H30M 108.9 . . ?
H30L C305 H30M 107.7 . . ?
C306 C305 C304 113.4(3) . . ?
C306 C305 H30L 108.9 . . ?
C306 C305 H30M 108.9 . . ?
O79 C293 K3 51.4(2) . . ?
O79 C293 C292 125.6(4) . . ?
C292 C293 K3 86.0(3) . . ?
O67 C260 K1 57.52(17) . . ?
O68 C260 K1 49.6(2) . . ?
O68 C260 O67 101.5(3) . . ?
C5AA O80 K3 114.4(4) . . ?
C5AA O80 C9AA 119.2(5) . . ?
C9AA O80 K3 122.1(3) . . ?
O79 C5AA K3 53.21(18) . . ?
O80 C5AA K3 42.7(3) . . ?
O80 C5AA O79 91.8(4) . . ?
C276 O76 K2 123.1(3) . . ?
C1AA O76 K2 105.1(3) . . ?
C1AA O76 C276 126.2(5) . . ?
C261 O68 K1 131.1(3) . . ?
C261 O68 C260 124.4(4) . . ?
C260 O68 K1 100.5(3) . . ?
C305 C306 H30N 109.9 . . ?
C305 C306 H30O 109.8 . . ?
C305 C306 C307 109.1(5) . . ?
H30N C306 H30O 108.3 . . ?
C307 C306 H30N 109.9 . . ?
C307 C306 H30O 109.9 . . ?
O77 C278 K2 49.7(3) . . ?
O77 C278 C279 117.1(5) . . ?
C279 C278 K2 83.5(4) . . ?
O81 C9AA K3 59.0(3) . . ?
O80 C9AA K3 36.1(3) . . ?
O80 C9AA O81 92.8(5) . . ?
C308 C309 C310 104.4(4) . . ?
C308 C309 H30P 110.9 . . ?
C308 C309 H30Q 110.9 . . ?
C310 C309 H30P 110.9 . . ?
C310 C309 H30Q 110.9 . . ?
H30P C309 H30Q 108.9 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 N8 126.6(2) . . ?
C20 C21 N8 113.1(2) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C22 C23 C18 120.0 . . ?
C18 C23 H23A 120.0 . . ?
N7 C18 C23 115.1(2) . . ?
N7 C18 C19 124.9(2) . . ?
C19 C18 C23 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
O52 N54 C187 118.2(3) . . ?
O52 N54 O51 125.5(3) . . ?
O51 N54 C187 116.2(4) . . ?
O3BA N18 C61 122.6(3) . . ?
O3BA N18 O2BA 121.6(3) . . ?
O2BA N18 C61 114.6(3) . . ?
C164 C165 H165 120.0 . . ?
C164 C165 C166 120.0 . . ?
C166 C165 H165 120.0 . . ?
N48 C164 C165 115.34(18) . . ?
N48 C164 C169 124.66(18) . . ?
C165 C164 C169 120.0 . . ?
C164 C169 H169 120.0 . . ?
C164 C169 C168 120.0 . . ?
C168 C169 H169 120.0 . . ?
C169 C168 H168 120.0 . . ?
C167 C168 C169 120.0 . . ?
C167 C168 H168 120.0 . . ?
N49 C167 C168 108.6(3) . . ?
N49 C167 C166 130.8(3) . . ?
C168 C167 C166 120.0 . . ?
C165 C166 H166 120.0 . . ?
C167 C166 C165 120.0 . . ?
C167 C166 H166 120.0 . . ?
C161 C160 H160 120.0 . . ?
C161 C160 C159 120.0 . . ?
C159 C160 H160 120.0 . . ?
C160 C161 H161 120.0 . . ?
C160 C161 C162 120.0 . . ?
C162 C161 H161 120.0 . . ?
N47 C162 C161 121.05(16) . . ?
N47 C162 C157 118.76(16) . . ?
C157 C162 C161 120.0 . . ?
N46 C157 C162 119.27(17) . . ?
N46 C157 C158 120.53(17) . . ?
C158 C157 C162 120.0 . . ?
C157 C158 H158 120.0 . . ?
C157 C158 C159 120.0 . . ?
C159 C158 H158 120.0 . . ?
C160 C159 H159 120.0 . . ?
C158 C159 C160 120.0 . . ?
C158 C159 H159 120.0 . . ?
N47 C163 N48 112.5(3) . . ?
O46 C163 N48 122.6(3) . . ?
O46 C163 N47 124.9(4) . . ?
C5EA C9CA K3 82.9(2) . . ?
C0AA C9CA K3 50.7(3) . . ?
C0AA C9CA C5EA 113.3(4) . . ?
O83 C6EA C9EA 91.1(4) . . ?
O9AA N13 C41 122.0(3) . . ?
O9AA N13 O8AA 117.1(4) . . ?
O8AA N13 C41 120.7(4) . . ?
H31C C318 H31D 108.4 . . ?
C319 C318 H31C 110.1 . . ?
C319 C318 H31D 110.1 . . ?
C319 C318 C317 108.0(4) . . ?
C317 C318 H31C 110.1 . . ?
C317 C318 H31D 110.1 . . ?
O67 C259 K1 50.7(2) . . ?
C3AA C259 K1 81.5(3) . . ?
C3AA C259 O67 118.1(5) . . ?
H33B C331 H33C 109.5 . . ?
H33B C331 H33D 109.5 . . ?
H33C C331 H33D 109.5 . . ?
C330 C331 H33B 109.5 . . ?
C330 C331 H33C 109.5 . . ?
C330 C331 H33D 109.5 . . ?
C313 C314 H31S 112.7 . . ?
C313 C314 H31T 112.6 . . ?
C315 C314 C313 95.6(5) . . ?
C315 C314 H31S 112.6 . . ?
C315 C314 H31T 112.6 . . ?
H31S C314 H31T 110.1 . . ?
C268 C267 O71 98.9(4) . . ?
C318 C319 H31E 109.4 . . ?
C318 C319 H31F 109.5 . . ?
C318 C319 H31G 109.5 . . ?
H31E C319 H31F 109.5 . . ?
H31E C319 H31G 109.5 . . ?
H31F C319 H31G 109.5 . . ?
O74 C273 K2 53.2(4) . . ?
O74 C273 C272 130.3(6) . . ?
C272 C273 K2 88.6(3) . . ?
O73 C271 C270 99.2(4) . . ?
C316 C317 C318 107.5(5) . . ?
C316 C317 H31H 110.2 . . ?
C316 C317 H31I 110.2 . . ?
C318 C317 H31H 110.2 . . ?
C318 C317 H31I 110.2 . . ?
H31H C317 H31I 108.5 . . ?
C329 C330 C331 105.9(5) . . ?
C329 C330 H33E 110.6 . . ?
C329 C330 H33F 110.6 . . ?
C331 C330 H33E 110.6 . . ?
C331 C330 H33F 110.5 . . ?
H33E C330 H33F 108.7 . . ?
C346 C345 C344 93.1(5) . . ?
C0FA C384 C385 150.1(9) . . ?
C381 C380 N79 120.8(9) . . ?
C381 C380 C387 92.3(8) . . ?
C387 C380 N79 62.5(8) . . ?
N77 C355 C354 96.9(8) . . ?
N77 C355 C356 142.0(9) . . ?
C356 C355 C354 108.4(7) . . ?
C380 N79 C0FA 82.1(7) . . ?
C380 N79 C387 54.1(7) . . ?
C387 N79 C0FA 51.2(6) . . ?
O70 C265 K1 57.3(3) . . ?
O70 C265 C266 131.1(6) . . ?
C266 C265 K1 86.1(2) . . ?
C384 C0FA N79 85.7(6) . . ?
C384 C0FA C386 127.2(6) . . ?
C386 C0FA N79 146.4(7) . . ?
C387 C0FA C384 86.6(7) . . ?
C387 C0FA N79 61.2(6) . . ?
C387 C0FA C386 120.1(8) . . ?
C345 C346 C344 43.5(3) . . ?
C343 C344 C346 116.4(5) . . ?
C345 C344 C343 118.6(4) . . ?
C345 C344 C346 43.4(4) . . ?
H33T C339 H33U 109.5 . . ?
H33T C339 H33V 109.5 . . ?
H33U C339 H33V 109.5 . . ?
C338 C339 H33T 109.4 . . ?
C338 C339 H33U 109.5 . . ?
C338 C339 H33V 109.5 . . ?
C380 C381 C382 154.0(9) . . ?
C337 C338 C339 100.1(5) . . ?
C337 C338 H33W 111.8 . . ?
C337 C338 H33X 111.8 . . ?
C339 C338 H33W 111.8 . . ?
C339 C338 H33X 111.7 . . ?
H33W C338 H33X 109.5 . . ?
C3DA C2EA C0AA 93.8(8) . . ?
C352 C351 N77 130.9(6) . . ?
C364 C365 C366 132.3(5) . . ?
C350 C349 C348 81.8(8) . . ?
C371 C372 C373 134.9(8) . . ?
C396 N80 C403 46.9(8) . . ?
C405 N80 C396 135.0(8) . . ?
C405 N80 C403 117.8(8) . . ?
C370 N78 C364 119.4(5) . . ?
C355 N77 C351 101.1(8) . . ?
C355 N77 C348 136.7(12) . . ?
C348 N77 C351 102.4(8) . . ?
C372 C371 C370 105.4(7) . . ?
C365 C364 N78 125.2(7) . . ?
C403 C396 N80 73.0(8) . . ?
C306 C307 H30R 109.5 . . ?
C306 C307 H30S 109.5 . . ?
C306 C307 H30T 109.5 . . ?
H30R C307 H30S 109.5 . . ?
H30R C307 H30T 109.5 . . ?
H30S C307 H30T 109.5 . . ?
C349 C350 C348 50.3(4) . . ?
C349 C348 C350 47.9(5) . . ?
N77 C348 C349 166.9(14) . . ?
N77 C348 C350 144.7(11) . . ?
C400 C401 C405 48.4(4) . . ?
C402 C401 C405 153.2(7) . . ?
C402 C401 C400 108.8(6) . . ?
C396 C403 N80 60.2(6) . . ?
C396 C403 C404 93.6(9) . . ?
C404 C403 N80 129.2(7) . . ?
N80 C405 C401 109.0(8) . . ?
N80 C405 C400 107.2(7) . . ?
C400 C405 C401 52.9(4) . . ?
C405 C400 C401 78.7(6) . . ?
C256 C257 H257 111.6 . . ?
O65 C257 H257 111.6 . . ?
O65 C257 C256 81.4(4) . . ?
O65 C257 C258 93.0(5) . . ?
C258 C257 H257 111.7 . . ?
C258 C257 C256 135.3(5) . . ?
N73 C256 C257 96.9(5) . . ?
N73 C256 H25E 112.4 . . ?
N73 C256 H25F 112.4 . . ?
C257 C256 H25E 112.4 . . ?
C257 C256 H25F 112.4 . . ?
H25E C256 H25F 109.9 . . ?
N73 C254 H25G 109.5 . . ?
N73 C254 H25H 109.5 . . ?
N73 C254 H25I 109.5 . . ?
H25G C254 H25H 109.5 . . ?
H25G C254 H25I 109.5 . . ?
H25H C254 H25I 109.5 . . ?
N73 C253 H25J 109.5 . . ?
N73 C253 H25K 109.5 . . ?
N73 C253 H25L 109.5 . . ?
H25J C253 H25K 109.5 . . ?
H25J C253 H25L 109.5 . . ?
H25K C253 H25L 109.5 . . ?
C257 O65 H65A 109.5 . . ?
N78 C370 C371 90.7(6) . . ?
C380 C387 N79 63.4(7) . . ?
C0FA C387 C380 97.6(8) . . ?
C0FA C387 N79 67.7(7) . . ?
C257 C258 H25M 109.5 . . ?
C257 C258 H25N 109.5 . . ?
C257 C258 H25O 109.5 . . ?
H25M C258 H25N 109.5 . . ?
H25M C258 H25O 109.5 . . ?
H25N C258 H25O 109.5 . . ?
O81 C3DA K3 84.8(9) . . ?
O81 C3DA C2EA 156.5(15) . . ?
C2EA C3DA K3 110.2(9) . . ?
C9CA C0AA K3 106.4(4) . . ?
C9CA C0AA C2EA 123.2(5) . . ?
C2EA C0AA K3 111.2(5) . . ?
O77 C1AA K2 52.8(2) . . ?
O76 C1AA K2 48.2(2) . . ?
O76 C1AA O77 95.7(4) . . ?
O20 N8 C21 97.0(4) . . ?
O19 N8 C21 112.6(4) . . ?
O19 N8 O20 146.5(6) . . ?
C6AA N81 C6AA 178.6(9) . 2_656 ?
C6AA N81 C8AA 107.4(4) . 2_656 ?
C6AA N81 C8AA 107.4(4) 2_656 . ?
C6AA N81 C8AA 72.6(4) . . ?
C6AA N81 C8AA 72.6(4) 2_656 2_656 ?
C4AA N81 C6AA 90.7(4) 2_656 . ?
C4AA N81 C6AA 90.7(4) . 2_656 ?
C4AA N81 C6AA 90.7(4) . . ?
C4AA N81 C6AA 90.7(4) 2_656 2_656 ?
C4AA N81 C4AA 0.000(1) 2_656 . ?
C4AA N81 C8AA 90.9(3) 2_656 2_656 ?
C4AA N81 C8AA 90.9(3) 2_656 . ?
C4AA N81 C8AA 90.9(3) . 2_656 ?
C4AA N81 C8AA 90.9(3) . . ?
C8AA N81 C8AA 178.2(6) 2_656 . ?
N81 C6AA C7AA 131.2(7) . . ?
C4AA C4AA N81 0(10) 2_656 . ?
C2AA C8AA N81 92.2(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 -0.001 3032 787 ' '
2 0.046 0.167 -0.002 58 20 ' '
3 0.103 0.512 -0.008 70 21 ' '
4 0.232 0.750 -0.018 6655 2072 ' '
5 0.221 0.257 -0.070 215 77 ' '
6 0.280 0.243 0.071 212 45 ' '
7 0.397 0.988 0.008 70 30 ' '
8 0.453 0.333 0.002 58 14 ' '
9 0.500 0.000 0.000 3032 787 ' '
10 0.546 0.667 -0.002 58 20 ' '
11 0.603 0.012 -0.008 70 21 ' '
12 0.732 0.250 -0.018 6655 2072 ' '
13 0.721 0.757 -0.070 215 77 ' '
14 0.780 0.743 0.071 212 45 ' '
15 0.897 0.488 0.008 70 30 ' '
16 0.953 0.833 0.002 58 14 ' '
17 0.396 0.734 0.032 11 1 ' '
18 0.896 0.234 0.032 11 1 ' '
19 0.221 0.743 0.430 214 74 ' '
20 0.721 0.243 0.430 214 74 ' '
21 0.103 0.488 0.492 70 19 ' '
22 0.603 0.988 0.492 70 19 ' '
23 0.453 0.667 0.502 58 14 ' '
24 0.953 0.167 0.502 58 14 ' '
25 0.046 0.833 0.498 58 20 ' '
26 0.397 0.012 0.508 70 32 ' '
27 0.546 0.333 0.498 58 20 ' '
28 0.897 0.512 0.508 70 32 ' '
29 0.104 0.234 0.468 11 5 ' '
30 0.604 0.734 0.468 11 5 ' '
31 0.280 0.757 0.571 213 48 ' '
32 0.780 0.257 0.571 213 48 ' '
33 0.396 0.266 0.532 11 1 ' '
34 0.896 0.766 0.532 11 1 ' '
35 0.104 0.766 0.968 11 4 ' '
36 0.604 0.266 0.968 11 4 ' '
_platon_squeeze_details          
;
;
