# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

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

data_fm1208
_database_code_depnum_ccdc_archive 'CCDC 2216678'
loop_
_audit_author_name
_audit_author_address
'Barbara Wicher'
;Poznan Univeristy of Medical Sciences
Poland
;
_audit_update_record             
;
2023-02-25 deposited with the CCDC.	2023-02-28 downloaded from the CCDC.
;
_audit_creation_date             2023-02-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
" '2(C171 H157 N29 O33 Se), 5(H2 O), 4(C2 H3 N), [+ solvents]"
_chemical_formula_sum            'C350 H336 N62 O71 Se2'
_chemical_formula_weight         6704.71
_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'
Se Se -0.7943 1.1372 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   27.1355(6)
_cell_length_b                   29.0697(6)
_cell_length_c                   33.4936(7)
_cell_angle_alpha                67.428(2)
_cell_angle_beta                 80.522(2)
_cell_angle_gamma                62.942(2)
_cell_volume                     21724.7(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    46751
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      47.33
_cell_measurement_theta_min      1.82
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.651
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             7012
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            132507
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        47.240
_diffrn_reflns_theta_max         47.240
_diffrn_reflns_theta_min         1.823
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                29171
_reflns_number_total             39094
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 For two isobutoxy side chains, not all C atoms were found. 
Also, H atoms of one hydroxyl group that do not form hydrogen
 bonds, hydrogen atoms of side chains, methyl groups of
 terminal ester, Se-CH3 substituent and acetonitrile molecules
 were not localized. However, these atoms certainly are
 involved in X-ray diffraction, so they were considered 
in SFAC calculations. The difference between the formula
unit and refined atoms is C3, H151. 
Wide channels occupying about 35% of the unit cell volume 
are formed in the structure. These channels are filled with 
severely disordered solvent molecules removed using the
 solvent masking procedure implemented in Olex29. 
The solvent radius was set to 1.2 Ã?, and 
the calculated total potential solvent-accessible 
void volume and electron counts per unit cell were 
7644 Ã?3 and 1939. Considering the high number of electrons
 calculated for the channels and the variety of solvents
 used for crystallization, it is impossible to determine 
the solvent composition reliably. However, structure factors 
include contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3273
_refine_ls_number_reflns         39094
_refine_ls_number_restraints     179
_refine_ls_R_factor_all          0.1722
_refine_ls_R_factor_gt           0.1553
_refine_ls_restrained_S_all      2.095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_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          0.4558
_refine_ls_wR_factor_ref         0.4739
_refine_special_details          SQUEEZE
_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 O(H) groups, All O(H,H) groups
2. Restrained distances
 C3_1-C4_1 = O1_1-C2_1
 C3_2-C4_2 = O1_2-C2_2
 C3_3-C4_3 = O1_3-C2_3
 C3_4-C4_4 = O1_4-C2_4
 C3_5-C4_5 = O1_5-C2_5
 C3_6-C4_6 = O1_6-C2_6
 C3_7-C4_7 = O1_7-C2_7
 C3_8-C4_8 = O1_8-C2_8
 C3_9-C4_9 = O1_9-C2_9
 C3_10-C4_10 = O1_10-C2_10
 O1_11-C2_11
 C3_12-C4_12 = O1_12-C2_12
 C3_13-C4_13 = O1_13-C2_13
 C3_14-O1_14 = C2_14-?
 2.5 with sigma of 0.02
 O1_1-C1_1
 O1_2-C1_2
 O1_3-C1_3
 O1_4-C1_4
 O1_5-C1_5
 O1_6-C1_6
 O1_7-C1_7
 O1_8-C1_8
 O1_9-C1_9
 O1_10-C1_10
 O1_11-C1_11
 O1_12-C1_12
 O1_13-C1_13
 O1_14-C1_14
 1.407 with sigma of 0.001
 C1_1-C2_1
 C1_2-C2_2
 C1_3-C2_3
 C1_4-C2_4
 C1_5-C2_5
 C1_6-C2_6
 C1_7-C2_7
 C1_8-C2_8
 C1_9-C2_9
 C1_10-C2_10
 C1_11-C2_11
 C1_12-C2_12
 C1_13-C2_13
 C1_14-C2_14
 1.503 with sigma of 0.001
 C2_1-C3_1 = C2_1-C4_1
 C2_2-C3_2 = C2_2-C4_2
 C2_3-C3_3 = C2_3-C4_3
 C2_4-C3_4 = C2_4-C4_4
 C2_5-C3_5 = C2_5-C4_5
 C2_6-C3_6 = C2_6-C4_6
 C2_7-C3_7 = C2_7-C4_7
 C2_8-C3_8 = C2_8-C4_8
 C2_9-C3_9 = C2_9-C4_9
 C2_10-C3_10 = C2_10-C4_10
 C2_11-C2_11
 C2_12-C3_12 = C2_12-C4_12
 C2_13-C3_13 = C2_13-C4_13
 C2_14-C3_14 = C2_14-?
 1.51 with sigma of 0.001
 O4B-C61B
 1.48 with sigma of 0.002
 C61B-O5B
 2.8 with sigma of 0.02
 C6S-C5S
 1.38 with sigma of 0.002
3. Rigid bond restraints
 C14A, C15A, C17A, C10A, C12A, C11A, C16A, C13A, N3A, C18A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C55A, C56A, C58A, C51A, C53A, C52A, C57A, C54A, N8A, C59A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C59B, N7B, C57B, C54B, C52B, C53B, C56B, C51B, C58B, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C5B, C6B, C8B, C3B, C1B, C2B, C7B, C9B, N1B, C4B
 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(C9D) = Uanis(N2D) = Uanis(C7D) = Uanis(C4D) = Uanis(C2D) = Uanis(C3D) =
Uanis(C8D) = Uanis(C1D) = Uanis(C6D) = Uanis(C5D)
Uanis(C15D) = Uanis(C12D) = Uanis(C10D) = Uanis(C17D) = Uanis(C18D) =
Uanis(N3D) = Uanis(C11D) = Uanis(C14D) = Uanis(C13D) = Uanis(C16D)
Uiso(C1_14) = Uiso(C2_14) = Uiso(C3_14)
Uiso(C4_3) = Uiso(C2_3) = Uiso(C3_3) = Uiso(C1_3)
Uiso(C100) = Uiso(C4_7) = Uiso(C2_7) = Uiso(C3_7) = Uiso(C1_7)
Uiso(C4_12) = Uiso(C2_12) = Uiso(C3_12) = Uiso(C1_12)
Uiso(C2_11) = Uiso(C1_11)
Uanis(O2F) = Uanis(C2F) = Uanis(N2F)
Uiso(C3_4) = Uiso(C2_4) = Uiso(C4_4) = Uiso(C1_4)
5.a Riding coordinates:
 O1W(H1WA,H1WB), O4W(H4WA,H4WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O5W(H5WA,H5WB)
5.b Secondary CH2 refined with riding coordinates:
 C5C(H5CA,H5CB), C20F(H20E,H20F), C10F(H10D,H10E), C5F(H5FA,H5FB), C10C(H10A,
 H10B), C9F(H9FA,H9FB), C11F(H11H,H11I), C9C(H9CA,H9CB), C12F(H12H,H12I),
 C20C(H20C,H20D), C14C(H14A,H14B), C12C(H12D,H12E), C11C(H11D,H11E), C14F(H14D,
 H14E), C13C(H13D,H13E), C13F(H13I,H13J)
5.c Aromatic/amide H refined with riding coordinates:
 N12F(H12F), N12C(H12C), N11F(H11F), N2C(H2C), N5F(H5F), N10F(H10F), N4F(H4F),
 N4C(H4C), N8F(H8F), N7F(H7F), N5C(H5C), N10C(H10C), N6F(H6F), N14F(H14F),
 N9F(H9F), N6C(H6C), N1C(H1C), N7C(H7C), N11C(H11C), N9C(H9C), N3C(H3C),
 C52E(H52E), C53E(H53E), C54E(H54E), N7E(H7E), C57E(H57E), N8C(H8C), N13F(H13F),
  C40A(H40A), C38A(H38A), N1F(H1F), C7E(H7EA), C6E(H6E), C5E(H5E), C2E(H2E),
 C29E(H29E), C30E(H30E), C31E(H31E), C34E(H34E), C52A(H52A), C53A(H53A),
 C54A(H54A), C57A(H57A), C43D(H43D), C44D(H44D), C45D(H45D), C48D(H48D),
 N3F(H3F), C20B(H20B), C21B(H21B), C22B(H22B), C25B(H25B), C11E(H11G),
 C12E(H12G), C13E(H13G), C16E(H16E), N14C(H14C), C38D(H38D), C40D(H40D),
 C43A(H43A), C44A(H44A), C45A(H45A), C48A(H48A), C20A(H20A), C21A(H21A),
 C22A(H22A), C25A(H25A), C11B(H11B), C12B(H12B), C13B(H13B), C16B(H16B),
 C20E(H20G), C21E(H21E), C22E(H22E), C25E(H25E), N2F(H2F), C29A(H29A),
 C30A(H30A), C31A(H31A), C34A(H34A), N13C(H13C), C2A(H2A), C3A(H3AA), C4A(H4AA),
  C7A(H7A), C52B(H52B), C53B(H53B), C54B(H54B), C57B(H57B), C40B(H40B),
 C38B(H38B), C11D(H11J), C12D(H12J), C13D(H13H), C16D(H16D), C52D(H52D),
 C53D(H53D), C54D(H54D), C57D(H57D), C11A(H11A), C12A(H12A), C13A(H13A),
 C16A(H16A), C43E(H43E), C44E(H44E), C45E(H45E), C48E(H48E), C2B(H2BA),
 C3B(H3BA), C4B(H4B), C7B(H7B), C29D(H29D), C30D(H30D), C31D(H31D), C34D(H34D),
 C20D(H20H), C21D(H21D), C22D(H22D), C25D(H25D), C38E(H38E), C40E(H40E),
 C29B(H29B), C30B(H30B), C31B(H31B), C34B(H34B), C43B(H43B), C44B(H44B),
 C45B(H45B), C48B(H48B), C2D(H2D), C3D(H3DA), C4D(H4DA), C7D(H7D)
5.d Fitted hexagon refined as free rotating group:
 C37A(N6A,C41A,C40A,C39A,C38A), C41D(N6D,C37D,C38D,C39D,C40D), C39B(C40B,C41B,
 N5B,C37B,C38B), C41E(N5E,C37E,C38E,C39E,C40E)
5.e Tetrahedral OH refined with riding coordinates:
 O1B(H1B), O5A(H5A), O1E(H1E), O4D(H4D), O4A(H4A), O5D(H5D), O3A(H3A),
 O2B(H2B), O3B(H3B), O3D(H3D)
5.f Naphthalene refined as free rotating group:
 C8E(C7E,C6E,C5E,C4E,C9E,N1E,C1E,C2E,C3E), C28E(C29E,C30E,C31E,C32E,C36E,N4E,
 C35E,C34E,C33E), C51A(C52A,C53A,C54A,C55A,C59A,N8A,C58A,C57A,C56A), C42D(C43D,
 C44D,C45D,C46D,C50D,N7D,C49D,C48D,C47D), C19B(C20B,C21B,C22B,C23B,C27B,N3B,
 C26B,C25B,C24B), C10E(C11E,C12E,C13E,C14E,C18E,N2E,C17E,C16E,C15E), C42A(C43A,
 C44A,C45A,C46A,C50A,N7A,C49A,C48A,C47A), C19A(C20A,C21A,C22A,C23A,C27A,N4A,
 C26A,C25A,C24A), C10B(C11B,C12B,C13B,C14B,C18B,N2B,C17B,C16B,C15B), C19E(C20E,
 C21E,C22E,C23E,C27E,N3E,C26E,C25E,C24E), C28A(C29A,C30A,C31A,C32A,C36A,N5A,
 C35A,C34A,C33A), C1A(C2A,C3A,C4A,C5A,C9A,N2A,C8A,C7A,C6A), C51B(C52B,C53B,C54B,
 C2,C59B,N7B,C58B,C57B,C56B), C10D(C11D,C12D,C13D,C14D,C18D,N3D,C17D,C16D,C15D),
  C51D(C52D,C53D,C54D,C55D,C59D,N8D,C58D,C57D,C56D), C10A(C11A,C12A,C13A,C14A,
 C18A,N3A,C17A,C16A,C15A), C42E(C43E,C44E,C45E,C46E,C50E,N6E,C49E,C48E,C47E),
 C1B(C2B,C3B,C4B,C5B,C9B,N1B,C8B,C7B,C6B), C28D(C29D,C30D,C31D,C32D,C36D,N5D,
 C35D,C34D,C33D), C19D(C20D,C21D,C22D,C23D,C27D,N4D,C26D,C25D,C24D), C28B(C29B,
 C30B,C31B,C32B,C36B,N4B,C35B,C34B,C33B), C42B(C43B,C44B,C45B,C46B,C50B,N6B,
 C49B,C48B,C47B), C1D(C2D,C3D,C4D,C5D,C9D,N2D,C8D,C7D,C6D)
;
_atom_sites_solution_hydrogens   mixed
_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
Se01 Se 0.95649(5) 0.59483(6) 0.58136(6) 0.1680(6) Uani 1 1 d . . . . .
Se1A Se 0.02303(8) 1.25204(9) 0.75246(10) 0.2567(12) Uani 1 1 d . . . . .
O7F O 0.5906(2) 0.6692(2) 0.76248(19) 0.0981(15) Uani 1 1 d . . . . .
O1B O 0.4296(2) 0.8207(2) 0.74062(16) 0.0958(15) Uani 1 1 d . . . . .
H1B H 0.463324 0.810086 0.745030 0.144 Uiso 1 1 calc R U . . .
O3E O 0.4863(2) 1.1686(2) 0.35478(17) 0.0959(15) Uani 1 1 d . . . . .
O5A O 0.6553(2) 0.6761(2) 0.65830(17) 0.1014(16) Uani 1 1 d . . . . .
H5A H 0.621817 0.698582 0.653367 0.152 Uiso 1 1 calc R U . . .
O14F O 0.5485(2) 0.9596(2) 0.44582(17) 0.1025(16) Uani 1 1 d . . . . .
O4C O 0.8000(2) 0.5542(3) 0.7920(2) 0.1106(18) Uani 1 1 d . . . . .
O8F O 0.4645(2) 0.7170(2) 0.65279(19) 0.1010(16) Uani 1 1 d . . . . .
O1W O 0.4433(2) 1.2601(2) 0.37348(15) 0.0945(14) Uani 1 1 d . . . . .
H1WA H 0.459881 1.278910 0.372328 0.142 Uiso 1 1 d R U . . .
H1WB H 0.453671 1.229360 0.370918 0.142 Uiso 1 1 d R U . . .
O1E O 0.4641(2) 0.9534(2) 0.53859(17) 0.1042(16) Uani 1 1 d . . . . .
H1E H 0.467338 0.971249 0.551869 0.156 Uiso 1 1 calc R U . . .
O4D O 0.4737(2) 0.7334(2) 0.86150(17) 0.1041(16) Uani 1 1 d . . . . .
H4D H 0.440733 0.757509 0.857612 0.156 Uiso 1 1 calc R U . . .
O12C O 0.4632(3) 0.9499(2) 0.79245(18) 0.1056(16) Uani 1 1 d . . . . .
O4A O 0.5444(2) 0.7836(2) 0.85222(19) 0.1069(16) Uani 1 1 d . . . . .
H4A H 0.529716 0.765259 0.848987 0.160 Uiso 1 1 calc R U . . .
O4W O 0.5330(2) 0.7754(2) 0.76114(16) 0.0985(15) Uani 1 1 d . . . . .
H4WA H 0.551939 0.745875 0.756361 0.148 Uiso 1 1 d R U . . .
H4WB H 0.554869 0.790265 0.751091 0.148 Uiso 1 1 d R U . . .
O7C O 0.5972(3) 0.8292(2) 0.72177(18) 0.1022(16) Uani 1 1 d . . . . .
O4F O 0.6847(3) 0.4630(2) 0.8622(2) 0.1104(18) Uani 1 1 d . . . . .
O11F O 0.7787(3) 0.7789(3) 0.5958(2) 0.1159(19) Uani 1 1 d . . . . .
O14C O 0.3727(3) 0.8098(3) 0.84308(18) 0.1032(16) Uani 1 1 d . . . . .
O16F O 0.7396(2) 0.9613(3) 0.3766(2) 0.1110(19) Uani 1 1 d . . . . .
O2C O 0.6755(3) 0.5918(2) 0.9164(2) 0.1074(17) Uani 1 1 d . . . . .
O8C O 0.5955(3) 0.9837(3) 0.70552(19) 0.1139(18) Uani 1 1 d . . . . .
O12F O 0.5093(3) 0.7765(2) 0.51333(19) 0.1049(17) Uani 1 1 d . . . . .
N12F N 0.5922(3) 0.8781(3) 0.4347(2) 0.0964(19) Uani 1 1 d . . . . .
H12F H 0.623494 0.848496 0.437090 0.116 Uiso 1 1 calc R U . . .
O5F O 0.3576(3) 0.6917(3) 0.7898(2) 0.1180(19) Uani 1 1 d . . . . .
O9C O 0.4830(3) 1.0755(2) 0.69821(19) 0.1055(16) Uani 1 1 d . . . . .
N12C N 0.3611(3) 0.8771(3) 0.8679(2) 0.0956(19) Uani 1 1 d . . . . .
H12C H 0.336685 0.907902 0.871493 0.115 Uiso 1 1 calc R U . . .
N11F N 0.7657(3) 0.7562(3) 0.4725(2) 0.102(2) Uani 1 1 d . . . . .
H11F H 0.729541 0.768182 0.471524 0.122 Uiso 1 1 calc R U . . .
O5D O 0.7731(3) 0.5009(2) 0.7591(2) 0.1168(18) Uani 1 1 d . . . . .
H5D H 0.775182 0.516983 0.774540 0.175 Uiso 1 1 calc R U . . .
N2C N 0.7397(3) 0.6188(3) 0.9222(2) 0.0979(19) Uani 1 1 d . . . . .
H2C H 0.775421 0.609762 0.920469 0.117 Uiso 1 1 calc R U . . .
O3A O 0.7913(2) 0.4217(2) 0.8756(2) 0.1199(19) Uani 1 1 d . . . . .
H3A H 0.757484 0.429181 0.877843 0.180 Uiso 1 1 calc R U . . .
O9F O 0.5239(3) 0.6219(3) 0.6307(2) 0.127(2) Uani 1 1 d . . . . .
O1C O 1.0216(3) 0.4813(3) 0.9147(2) 0.1180(18) Uani 1 1 d . . . . .
N5F N 0.4149(3) 0.6111(3) 0.7801(2) 0.0980(19) Uani 1 1 d . . . . .
H5F H 0.448795 0.584655 0.785159 0.118 Uiso 1 1 calc R U . . .
N10F N 0.6036(3) 0.7427(3) 0.5068(2) 0.0973(19) Uani 1 1 d . . . . .
H10F H 0.631342 0.748901 0.509884 0.117 Uiso 1 1 calc R U . . .
N4F N 0.5947(3) 0.5080(3) 0.8446(2) 0.102(2) Uani 1 1 d . . . . .
H4F H 0.565361 0.508847 0.835923 0.122 Uiso 1 1 calc R U . . .
O5C O 0.6957(3) 0.8447(3) 0.8370(2) 0.1187(19) Uani 1 1 d . . . . .
N4C N 0.7701(3) 0.6306(3) 0.8114(2) 0.0987(19) Uani 1 1 d . . . . .
H4C H 0.780644 0.649914 0.819979 0.118 Uiso 1 1 calc R U . . .
N8F N 0.7068(4) 0.6134(3) 0.5859(2) 0.109(2) Uani 1 1 d . . . . .
H8F H 0.693634 0.644334 0.591132 0.130 Uiso 1 1 calc R U . . .
N1A N 0.8271(4) 0.6132(5) 1.0156(3) 0.124(3) Uani 1 1 d . . . . .
N7F N 0.5353(3) 0.6607(3) 0.7243(2) 0.0957(19) Uani 1 1 d . . . . .
H7F H 0.532614 0.638696 0.713529 0.115 Uiso 1 1 calc R U . . .
N5C N 0.7629(4) 0.7901(3) 0.8051(3) 0.110(2) Uani 1 1 d . . . . .
H5C H 0.771080 0.763356 0.795269 0.132 Uiso 1 1 calc R U . . .
O6C O 0.9334(3) 0.6563(3) 0.7034(2) 0.133(2) Uani 1 1 d . . . . .
N10C N 0.3742(3) 1.0006(3) 0.8094(2) 0.109(2) Uani 1 1 d . . . . .
H10C H 0.340348 1.004513 0.808154 0.130 Uiso 1 1 calc R U . . .
O5E O 0.7231(3) 1.0583(3) 0.4024(2) 0.127(2) Uani 1 1 d . . . . .
N6F N 0.5700(4) 0.5011(3) 0.7133(2) 0.119(2) Uani 1 1 d . . . . .
H6F H 0.552483 0.523458 0.727892 0.143 Uiso 1 1 calc R U . . .
O11C O 0.1398(3) 1.0599(3) 0.7199(2) 0.134(2) Uani 1 1 d . . . . .
N14F N 0.6739(3) 0.9446(3) 0.3583(2) 0.100(2) Uani 1 1 d . . . . .
H14F H 0.672426 0.916567 0.355150 0.120 Uiso 1 1 calc R U . . .
N9F N 0.7010(3) 0.7781(3) 0.5771(2) 0.0989(19) Uani 1 1 d . . . . .
H9F H 0.689633 0.756824 0.572081 0.119 Uiso 1 1 calc R U . . .
N6C N 0.8419(3) 0.6909(3) 0.7175(2) 0.107(2) Uani 1 1 d . . . . .
H6C H 0.816237 0.716117 0.727299 0.129 Uiso 1 1 calc R U . . .
N1C N 0.9286(3) 0.5060(3) 0.9241(2) 0.0988(19) Uani 1 1 d . . . . .
H1C H 0.898550 0.529709 0.932219 0.119 Uiso 1 1 calc R U . . .
N7C N 0.6754(3) 0.8399(3) 0.7135(2) 0.101(2) Uani 1 1 d . . . . .
H7C H 0.710328 0.827614 0.705717 0.121 Uiso 1 1 calc R U . . .
O13F O 0.8462(3) 0.6827(3) 0.4682(2) 0.130(2) Uani 1 1 d . . . . .
C4C C 0.8079(4) 0.5880(5) 0.8038(3) 0.103(3) Uani 1 1 d . . . . .
O2F O 0.4719(3) 0.5479(4) 0.9436(2) 0.146(2) Uani 1 1 d . . . . .
O10F O 0.6812(3) 0.5505(3) 0.5836(2) 0.133(2) Uani 1 1 d . . . . .
N11C N 0.1988(3) 1.0323(4) 0.8467(2) 0.113(2) Uani 1 1 d . . . . .
H11C H 0.234674 1.012529 0.845749 0.135 Uiso 1 1 calc R U . . .
O13C O 0.1356(3) 1.1138(3) 0.8550(2) 0.137(2) Uani 1 1 d . . . . .
O4E O 0.6699(3) 1.1464(4) 0.3960(3) 0.141(2) Uani 1 1 d . . . . .
C6F C 0.4021(4) 0.6515(5) 0.7951(3) 0.091(2) Uani 1 1 d . . . . .
O10C O 0.3489(3) 1.1879(3) 0.7427(2) 0.147(2) Uani 1 1 d . . . . .
C4F C 0.6452(5) 0.4642(4) 0.8488(3) 0.101(3) Uani 1 1 d . . . . .
C16F C 0.7582(5) 0.7558(4) 0.5858(3) 0.108(3) Uani 1 1 d . . . . .
N9C N 0.2314(3) 1.0292(3) 0.7345(2) 0.116(2) Uani 1 1 d . . . . .
H9C H 0.254181 1.039857 0.740336 0.140 Uiso 1 1 calc R U . . .
C19F C 0.5911(4) 0.9171(5) 0.4469(3) 0.101(2) Uani 1 1 d . . . . .
C17C C 0.4130(4) 0.9648(4) 0.7904(3) 0.089(2) Uani 1 1 d . . . . .
O2A O 0.8305(3) 0.5764(4) 1.0093(4) 0.175(4) Uani 1 1 d . . . . .
N3C N 0.8796(4) 0.6663(4) 0.8696(3) 0.116(2) Uani 1 1 d . . . . .
H3C H 0.852261 0.658219 0.868954 0.139 Uiso 1 1 calc R U . . .
C2C C 0.7236(5) 0.5853(4) 0.9168(3) 0.098(3) Uani 1 1 d . . . . .
C51E C 0.6210(4) 0.9903(4) 0.3521(3) 0.096(2) Uani 1 1 d . . . . .
C52E C 0.5813(4) 0.9850(3) 0.3359(3) 0.091(2) Uani 1 1 d . . . . .
H52E H 0.590869 0.952726 0.329663 0.109 Uiso 1 1 calc R U . . .
C53E C 0.5263(4) 1.0269(4) 0.3282(3) 0.095(2) Uani 1 1 d . . . . .
H53E H 0.498996 1.022450 0.317489 0.115 Uiso 1 1 calc R U . . .
C54E C 0.5129(4) 1.0743(3) 0.3365(2) 0.086(2) Uani 1 1 d . . . . .
H54E H 0.476077 1.102435 0.331233 0.103 Uiso 1 1 calc R U . . .
C55E C 0.5514(4) 1.0817(3) 0.3521(2) 0.082(2) Uani 1 1 d . . . . .
C59E C 0.6070(4) 1.0395(4) 0.3599(3) 0.095(2) Uani 1 1 d . . . . .
N7E N 0.6444(3) 1.0490(3) 0.3749(2) 0.0928(19) Uani 1 1 d . . . . .
H7E H 0.678551 1.023104 0.380358 0.111 Uiso 1 1 calc R U . . .
C58E C 0.6316(4) 1.0958(4) 0.3818(3) 0.093(2) Uani 1 1 d . . . . .
C57E C 0.5781(4) 1.1377(4) 0.3745(3) 0.098(2) Uani 1 1 d . . . . .
H57E H 0.569522 1.170618 0.379447 0.117 Uiso 1 1 calc R U . . .
C56E C 0.5365(4) 1.1314(4) 0.3599(2) 0.088(2) Uani 1 1 d . . . . .
C22F C 0.7267(4) 0.9326(4) 0.3681(3) 0.097(3) Uani 1 1 d . . . . .
O3C O 0.9018(4) 0.7160(3) 0.8955(3) 0.163(3) Uani 1 1 d . . . . .
O1A O 0.7803(4) 0.6507(4) 1.0196(3) 0.162(3) Uani 1 1 d . . . . .
N8C N 0.2935(4) 1.1484(3) 0.7421(3) 0.125(3) Uani 1 1 d . . . . .
H8C H 0.293840 1.120775 0.736951 0.150 Uiso 1 1 calc R U . . .
N13F N 0.7167(5) 0.7692(3) 0.3637(3) 0.126(3) Uani 1 1 d . . . . .
H13F H 0.697151 0.801522 0.366622 0.151 Uiso 1 1 calc R U . . .
C19C C 0.3440(4) 0.8525(5) 0.8517(3) 0.102(3) Uani 1 1 d . . . . .
C8C C 0.6468(5) 0.8138(4) 0.7128(3) 0.100(3) Uani 1 1 d . . . . .
C37A C 0.6810(3) 0.6990(2) 0.81824(17) 0.107(3) Uani 1 1 d G . . . .
N6A N 0.70895(19) 0.7297(3) 0.81611(17) 0.105(2) Uani 1 1 d G . . . .
C41A C 0.6817(3) 0.7778(3) 0.82579(19) 0.105(3) Uani 1 1 d G . . . .
C40A C 0.6264(3) 0.7951(2) 0.83761(19) 0.106(3) Uani 1 1 d G . . . .
H40A H 0.607694 0.827919 0.844231 0.127 Uiso 1 1 calc R U . . .
C39A C 0.59835(19) 0.7643(3) 0.83975(18) 0.101(3) Uani 1 1 d G . . . .
C38A C 0.6257(3) 0.7163(3) 0.83007(18) 0.090(2) Uani 1 1 d G . . . .
H38A H 0.606518 0.695273 0.831526 0.108 Uiso 1 1 calc R U . . .
C5C C 0.7124(3) 0.6486(3) 0.8067(3) 0.093(2) Uani 1 1 d . . . . .
H5CA H 0.701525 0.619088 0.825910 0.112 Uiso 1 1 calc R U . . .
H5CB H 0.703634 0.656772 0.776535 0.112 Uiso 1 1 calc R U . . .
N1F N 0.5741(3) 0.3281(4) 0.9125(3) 0.138(3) Uani 1 1 d . . . . .
H1F H 0.542202 0.351224 0.919239 0.165 Uiso 1 1 calc R U . . .
C6C C 0.7136(5) 0.8064(4) 0.8227(3) 0.100(3) Uani 1 1 d . . . . .
C8E C 0.7628(2) 0.5943(2) 0.57287(18) 0.123(3) Uani 1 1 d G . . . .
C7E C 0.7920(3) 0.5431(3) 0.5682(2) 0.143(4) Uani 1 1 d G . . . .
H7EA H 0.772688 0.523715 0.566302 0.171 Uiso 1 1 calc R U . . .
C6E C 0.8494(3) 0.5202(2) 0.5663(2) 0.159(4) Uani 1 1 d G . . . .
H6E H 0.869378 0.485221 0.563157 0.191 Uiso 1 1 calc R U . . .
C5E C 0.8777(2) 0.5485(2) 0.5691(2) 0.160(4) Uani 1 1 d G . . . .
H5E H 0.916938 0.532919 0.567860 0.192 Uiso 1 1 calc R U . . .
C4E C 0.84850(17) 0.5997(2) 0.57380(14) 0.132(4) Uani 1 1 d G . . . .
C9E C 0.79106(16) 0.62261(18) 0.57567(11) 0.110(3) Uani 1 1 d G . . . .
N1E N 0.76188(18) 0.67381(19) 0.58033(15) 0.112(2) Uani 1 1 d G . . . .
C1E C 0.7901(3) 0.7021(2) 0.58312(16) 0.110(3) Uani 1 1 d G . . . .
C2E C 0.8476(3) 0.6793(3) 0.58125(19) 0.114(3) Uani 1 1 d G . . . .
H2E H 0.866871 0.698649 0.583162 0.137 Uiso 1 1 calc R U . . .
C3E C 0.87675(18) 0.6281(3) 0.57659(19) 0.137(4) Uani 1 1 d G . . . .
C16C C 0.1747(5) 1.0681(4) 0.7298(3) 0.114(3) Uani 1 1 d . . . . .
O2B O 0.5251(4) 0.9214(3) 0.9313(2) 0.155(3) Uani 1 1 d . . . . .
H2B H 0.542937 0.922469 0.908173 0.232 Uiso 1 1 calc R U . . .
C28E C 0.7836(2) 0.79268(17) 0.47569(15) 0.106(3) Uani 1 1 d G . . . .
C29E C 0.83678(18) 0.7799(2) 0.48654(17) 0.120(3) Uani 1 1 d G . . . .
H29E H 0.866463 0.745599 0.487122 0.144 Uiso 1 1 calc R U . . .
C30E C 0.84652(16) 0.8173(3) 0.49654(17) 0.127(3) Uani 1 1 d G . . . .
H30E H 0.882851 0.808524 0.503950 0.153 Uiso 1 1 calc R U . . .
C31E C 0.8031(2) 0.8674(3) 0.49568(16) 0.118(3) Uani 1 1 d G . . . .
H31E H 0.809746 0.892986 0.502514 0.141 Uiso 1 1 calc R U . . .
C32E C 0.74993(17) 0.88023(18) 0.48483(11) 0.110(3) Uani 1 1 d G . . . .
C36E C 0.74020(16) 0.84286(16) 0.47484(10) 0.099(2) Uani 1 1 d G . . . .
N4E N 0.68704(18) 0.8556(2) 0.46399(13) 0.0983(19) Uani 1 1 d G . . . .
C35E C 0.64361(15) 0.9058(2) 0.46314(14) 0.092(2) Uani 1 1 d G . . . .
C34E C 0.6533(2) 0.94320(18) 0.47313(16) 0.102(3) Uani 1 1 d G . . . .
H34E H 0.623662 0.977488 0.472548 0.122 Uiso 1 1 calc R U . . .
C33E C 0.7065(2) 0.93041(18) 0.48398(16) 0.105(3) Uani 1 1 d G . . . .
C51A C 0.82083(13) 0.66367(19) 0.70371(14) 0.102(2) Uani 1 1 d G U . . .
C52A C 0.85171(14) 0.61482(19) 0.69558(16) 0.107(2) Uani 1 1 d G U . . .
H52A H 0.890716 0.596756 0.699789 0.129 Uiso 1 1 calc R U . . .
C53A C 0.82552(19) 0.59239(16) 0.68130(16) 0.114(3) Uani 1 1 d G U . . .
H53A H 0.846625 0.559000 0.675741 0.137 Uiso 1 1 calc R U . . .
C54A C 0.7685(2) 0.61881(16) 0.67514(15) 0.107(2) Uani 1 1 d G U . . .
H54A H 0.750551 0.603485 0.665378 0.128 Uiso 1 1 calc R U . . .
C55A C 0.73757(14) 0.66767(14) 0.68327(10) 0.096(2) Uani 1 1 d G U . . .
C59A C 0.76376(13) 0.69009(14) 0.69756(10) 0.100(2) Uani 1 1 d G U . . .
N8A N 0.73289(17) 0.73894(16) 0.70569(13) 0.0982(18) Uani 1 1 d G U . . .
C58A C 0.67582(17) 0.76537(15) 0.69953(14) 0.091(2) Uani 1 1 d G U . . .
C57A C 0.64962(13) 0.74294(18) 0.68525(15) 0.094(2) Uani 1 1 d G U . . .
H57A H 0.610620 0.761005 0.681039 0.113 Uiso 1 1 calc R U . . .
C56A C 0.68050(15) 0.69409(18) 0.67712(14) 0.091(2) Uani 1 1 d G U . . .
C42D C 0.3796(2) 0.6064(2) 0.75708(17) 0.095(2) Uani 1 1 d G . . . .
C43D C 0.3228(2) 0.6328(2) 0.7621(2) 0.120(3) Uani 1 1 d G . . . .
H43D H 0.308502 0.652821 0.781258 0.144 Uiso 1 1 calc R U . . .
C44D C 0.28682(19) 0.6298(3) 0.7390(3) 0.135(4) Uani 1 1 d G . . . .
H44D H 0.247973 0.647832 0.742425 0.161 Uiso 1 1 calc R U . . .
C45D C 0.3077(2) 0.6005(3) 0.7109(2) 0.157(4) Uani 1 1 d G . . . .
H45D H 0.283123 0.598444 0.695184 0.188 Uiso 1 1 calc R U . . .
C46D C 0.3645(2) 0.5741(2) 0.70595(17) 0.127(3) Uani 1 1 d G . . . .
C50D C 0.40049(18) 0.57706(17) 0.72902(14) 0.127(3) Uani 1 1 d G . . . .
N7D N 0.45732(19) 0.5507(2) 0.72403(18) 0.112(2) Uani 1 1 d G . . . .
C49D C 0.4782(2) 0.5214(2) 0.6960(2) 0.130(3) Uani 1 1 d G . . . .
C48D C 0.4423(3) 0.5184(3) 0.6729(2) 0.153(4) Uani 1 1 d G . . . .
H48D H 0.456523 0.498336 0.653719 0.184 Uiso 1 1 calc R U . . .
C47D C 0.3854(3) 0.5448(3) 0.6779(2) 0.168(5) Uani 1 1 d G . . . .
N3F N 0.5092(5) 0.4222(4) 0.8051(3) 0.133(3) Uani 1 1 d . . . . .
H3F H 0.512429 0.440527 0.819480 0.159 Uiso 1 1 calc R U . . .
C19B C 0.3782(2) 1.03141(19) 0.82989(16) 0.097(2) Uani 1 1 d G . . . .
C20B C 0.4255(2) 1.0369(3) 0.83306(19) 0.124(3) Uani 1 1 d G . . . .
H20B H 0.460037 1.014720 0.823638 0.149 Uiso 1 1 calc R U . . .
C21B C 0.4224(2) 1.0750(3) 0.8500(2) 0.131(3) Uani 1 1 d G . . . .
H21B H 0.454715 1.078762 0.852169 0.158 Uiso 1 1 calc R U . . .
C22B C 0.3719(3) 1.1075(2) 0.86379(19) 0.138(4) Uani 1 1 d G . . . .
H22B H 0.369719 1.133497 0.875373 0.165 Uiso 1 1 calc R U . . .
C23B C 0.3246(2) 1.10197(17) 0.86063(13) 0.117(3) Uani 1 1 d G . . . .
C27B C 0.3277(2) 1.06393(15) 0.84368(11) 0.119(3) Uani 1 1 d G . . . .
N3B N 0.2804(2) 1.0584(2) 0.84051(16) 0.110(2) Uani 1 1 d G . . . .
C26B C 0.2299(2) 1.0909(3) 0.85430(18) 0.113(3) Uani 1 1 d G . . . .
C25B C 0.2267(2) 1.1290(2) 0.8712(2) 0.132(3) Uani 1 1 d G . . . .
H25B H 0.192225 1.151172 0.880666 0.158 Uiso 1 1 calc R U . . .
C24B C 0.2741(3) 1.1345(2) 0.87441(18) 0.136(4) Uani 1 1 d G . . . .
N1D N 0.3834(4) 0.3969(4) 0.9483(3) 0.143(3) Uani 1 1 d . . . . .
C10E C 0.66010(15) 0.8311(2) 0.57563(13) 0.100(3) Uani 1 1 d G . . . .
C11E C 0.6654(2) 0.8681(3) 0.58938(14) 0.099(2) Uani 1 1 d G . . . .
H11G H 0.700055 0.859677 0.599913 0.119 Uiso 1 1 calc R U . . .
C12E C 0.6200(3) 0.9174(2) 0.58771(14) 0.101(3) Uani 1 1 d G . . . .
H12G H 0.623584 0.942726 0.597110 0.122 Uiso 1 1 calc R U . . .
C13E C 0.5693(2) 0.92977(17) 0.57230(14) 0.105(3) Uani 1 1 d G . . . .
H13G H 0.538206 0.963488 0.571159 0.126 Uiso 1 1 calc R U . . .
C14E C 0.56396(15) 0.89277(15) 0.55855(10) 0.096(2) Uani 1 1 d G . . . .
C18E C 0.60939(14) 0.84344(15) 0.56021(9) 0.091(2) Uani 1 1 d G . . . .
N2E N 0.60410(19) 0.80644(16) 0.54646(13) 0.0937(19) Uani 1 1 d G . . . .
C17E C 0.5534(2) 0.8188(2) 0.53104(13) 0.101(3) Uani 1 1 d G . . . .
C16E C 0.50796(18) 0.8681(2) 0.52938(14) 0.097(3) Uani 1 1 d G . . . .
H16E H 0.473294 0.876532 0.518843 0.116 Uiso 1 1 calc R U . . .
C15E C 0.51325(15) 0.90510(19) 0.54313(14) 0.107(3) Uani 1 1 d G . . . .
N14C N 0.2641(4) 0.8282(4) 0.9471(3) 0.133(3) Uani 1 1 d . . . . .
H14C H 0.280923 0.843286 0.954828 0.160 Uiso 1 1 calc R U . . .
O16C O 0.1784(4) 0.8403(4) 0.9307(3) 0.158(3) Uani 1 1 d . . . . .
C17F C 0.5524(5) 0.7772(3) 0.5169(3) 0.094(2) Uani 1 1 d . . . . .
O6F O 0.5559(4) 0.4621(4) 0.6723(3) 0.157(3) Uani 1 1 d . . . . .
C20F C 0.5442(4) 0.8824(4) 0.4176(3) 0.104(3) Uani 1 1 d . . . . .
H20E H 0.529409 0.916874 0.392182 0.125 Uiso 1 1 calc R U . . .
H20F H 0.515048 0.884026 0.439770 0.125 Uiso 1 1 calc R U . . .
O15F O 0.7040(4) 0.6971(4) 0.3590(2) 0.159(3) Uani 1 1 d . . . . .
C10F C 0.4437(4) 0.7212(4) 0.6928(3) 0.100(2) Uani 1 1 d . . . . .
H10D H 0.430788 0.692284 0.708740 0.120 Uiso 1 1 calc R U . . .
H10E H 0.411955 0.757687 0.688587 0.120 Uiso 1 1 calc R U . . .
C18F C 0.7945(5) 0.7072(5) 0.4706(3) 0.117(3) Uani 1 1 d . . . . .
O2W O 0.5551(3) 0.9674(3) 0.7898(2) 0.150(2) Uani 1 1 d . . . . .
H2WA H 0.526966 0.961742 0.791229 0.225 Uiso 1 1 d R U . . .
H2WB H 0.566606 0.972592 0.764340 0.225 Uiso 1 1 d R U . . .
C15F C 0.6707(5) 0.5916(5) 0.5916(3) 0.115(3) Uani 1 1 d . . . . .
C41D C 0.4462(2) 0.6486(3) 0.81789(16) 0.097(3) Uani 1 1 d G . . . .
N6D N 0.4967(3) 0.6021(2) 0.82726(17) 0.0965(19) Uani 1 1 d G . . . .
C37D C 0.53805(19) 0.5996(2) 0.84868(18) 0.102(3) Uani 1 1 d G . . . .
C38D C 0.5290(2) 0.6435(3) 0.86073(17) 0.094(2) Uani 1 1 d G . . . .
H38D H 0.557253 0.641808 0.875365 0.113 Uiso 1 1 calc R U . . .
C39D C 0.4785(3) 0.6900(2) 0.85135(18) 0.095(2) Uani 1 1 d G . . . .
C40D C 0.4371(2) 0.6925(2) 0.82994(18) 0.093(2) Uani 1 1 d G . . . .
H40D H 0.402586 0.724262 0.823531 0.111 Uiso 1 1 calc R U . . .
C42A C 0.8047(2) 0.8079(3) 0.79922(18) 0.117(3) Uani 1 1 d G . . . .
C43A C 0.8039(3) 0.8446(3) 0.8167(2) 0.141(4) Uani 1 1 d G . . . .
H43A H 0.772022 0.862187 0.831378 0.170 Uiso 1 1 calc R U . . .
C44A C 0.8496(4) 0.8556(3) 0.8126(2) 0.161(5) Uani 1 1 d G . . . .
H44A H 0.849039 0.880654 0.824474 0.193 Uiso 1 1 calc R U . . .
C45A C 0.8962(3) 0.8298(3) 0.7910(2) 0.169(6) Uani 1 1 d G . . . .
H45A H 0.927475 0.837328 0.788213 0.203 Uiso 1 1 calc R U . . .
C46A C 0.8971(2) 0.7931(2) 0.77358(17) 0.135(4) Uani 1 1 d G . . . .
C50A C 0.8513(2) 0.7822(2) 0.77768(14) 0.124(4) Uani 1 1 d G . . . .
N7A N 0.8521(2) 0.7454(2) 0.76024(17) 0.122(3) Uani 1 1 d G . . . .
C49A C 0.8987(3) 0.7197(2) 0.73870(18) 0.125(3) Uani 1 1 d G . . . .
C48A C 0.9445(2) 0.7307(3) 0.7346(2) 0.140(4) Uani 1 1 d G . . . .
H48A H 0.976329 0.713089 0.719877 0.168 Uiso 1 1 calc R U . . .
C47A C 0.9436(2) 0.7674(3) 0.7520(2) 0.163(6) Uani 1 1 d G . . . .
C19A C 0.7050(3) 0.6686(2) 0.93064(17) 0.111(3) Uani 1 1 d G . . . .
C20A C 0.6504(3) 0.6843(3) 0.94411(18) 0.111(3) Uani 1 1 d G . . . .
H20A H 0.631878 0.662467 0.946403 0.133 Uiso 1 1 calc R U . . .
C21A C 0.6228(2) 0.7321(3) 0.95423(18) 0.135(3) Uani 1 1 d G . . . .
H21A H 0.585472 0.742804 0.963433 0.162 Uiso 1 1 calc R U . . .
C22A C 0.6499(3) 0.7641(2) 0.95087(18) 0.131(3) Uani 1 1 d G . . . .
H22A H 0.631046 0.796679 0.957788 0.157 Uiso 1 1 calc R U . . .
C23A C 0.7045(3) 0.74834(18) 0.93740(13) 0.147(5) Uani 1 1 d G . . . .
C27A C 0.7321(2) 0.70062(17) 0.92729(12) 0.109(3) Uani 1 1 d G . . . .
N4A N 0.7867(2) 0.6849(2) 0.91382(16) 0.120(2) Uani 1 1 d G . . . .
C26A C 0.8138(3) 0.7169(3) 0.91046(18) 0.135(4) Uani 1 1 d G . . . .
C25A C 0.7862(4) 0.7646(3) 0.9206(2) 0.142(4) Uani 1 1 d G . . . .
H25A H 0.804738 0.786498 0.918288 0.170 Uiso 1 1 calc R U . . .
C24A C 0.7316(4) 0.7803(2) 0.93405(19) 0.136(4) Uani 1 1 d G . . . .
O15C O 0.3245(4) 1.0191(4) 0.9695(3) 0.166(3) Uani 1 1 d . . . . .
C60E C 0.6769(5) 1.1018(6) 0.3953(3) 0.118(3) Uani 1 1 d . . . . .
C10B C 0.25629(15) 0.97705(19) 0.73136(15) 0.104(3) Uani 1 1 d G . . . .
C11B C 0.23147(17) 0.9553(3) 0.71497(16) 0.111(3) Uani 1 1 d G . . . .
H11B H 0.193217 0.974916 0.707520 0.134 Uiso 1 1 calc R U . . .
C12B C 0.2626(2) 0.9048(3) 0.70947(15) 0.115(3) Uani 1 1 d G . . . .
H12B H 0.245662 0.889869 0.698266 0.138 Uiso 1 1 calc R U . . .
C13B C 0.3186(2) 0.8760(2) 0.72036(14) 0.107(3) Uani 1 1 d G . . . .
H13B H 0.339889 0.841479 0.716606 0.129 Uiso 1 1 calc R U . . .
C14B C 0.34342(16) 0.89778(14) 0.73676(10) 0.094(2) Uani 1 1 d G . . . .
C18B C 0.31226(15) 0.94830(14) 0.74225(10) 0.096(2) Uani 1 1 d G . . . .
N2B N 0.3371(2) 0.97008(16) 0.75864(13) 0.0967(19) Uani 1 1 d G . . . .
C17B C 0.3931(2) 0.9413(2) 0.76954(13) 0.095(2) Uani 1 1 d G . . . .
C16B C 0.42421(15) 0.8908(2) 0.76404(14) 0.086(2) Uani 1 1 d G . . . .
H16B H 0.462464 0.871169 0.771488 0.103 Uiso 1 1 calc R U . . .
C15B C 0.39939(16) 0.86904(16) 0.74765(14) 0.086(2) Uani 1 1 d G . . . .
O1F O 0.6117(4) 0.2587(4) 0.8838(3) 0.174(3) Uani 1 1 d . . . . .
C19E C 0.61779(19) 0.6991(2) 0.49215(15) 0.110(3) Uani 1 1 d G . . . .
C20E C 0.58333(19) 0.6755(3) 0.49208(18) 0.112(3) Uani 1 1 d G . . . .
H20G H 0.545655 0.691092 0.500000 0.134 Uiso 1 1 calc R U . . .
C21E C 0.6040(3) 0.6291(3) 0.4804(2) 0.135(3) Uani 1 1 d G . . . .
H21E H 0.580461 0.612954 0.480354 0.161 Uiso 1 1 calc R U . . .
C22E C 0.6591(3) 0.6063(2) 0.46881(19) 0.129(3) Uani 1 1 d G . . . .
H22E H 0.673266 0.574591 0.460833 0.155 Uiso 1 1 calc R U . . .
C23E C 0.6936(2) 0.62994(16) 0.46888(13) 0.118(3) Uani 1 1 d G . . . .
C27E C 0.67291(18) 0.67636(15) 0.48055(10) 0.101(3) Uani 1 1 d G . . . .
N3E N 0.7074(2) 0.69999(19) 0.48063(15) 0.106(2) Uani 1 1 d G . . . .
C26E C 0.7625(2) 0.6772(3) 0.46903(17) 0.117(3) Uani 1 1 d G . . . .
C25E C 0.78317(18) 0.6308(3) 0.45736(18) 0.127(3) Uani 1 1 d G . . . .
H25E H 0.820848 0.615210 0.449437 0.152 Uiso 1 1 calc R U . . .
C24E C 0.7487(2) 0.6072(2) 0.45729(18) 0.132(3) Uani 1 1 d G . . . .
C5F C 0.5916(3) 0.5526(4) 0.8550(3) 0.097(2) Uani 1 1 d . . . . .
H5FA H 0.618856 0.565611 0.837142 0.117 Uiso 1 1 calc R U . . .
H5FB H 0.602919 0.538276 0.885629 0.117 Uiso 1 1 calc R U . . .
N2F N 0.4592(4) 0.5025(4) 0.9070(3) 0.146(2) Uani 1 1 d . . . . .
H2F H 0.477736 0.476336 0.896036 0.175 Uiso 1 1 calc R U . . .
C28A C 0.9270(3) 0.6414(2) 0.84745(18) 0.129(3) Uani 1 1 d G . . . .
C29A C 0.9776(4) 0.6422(3) 0.8483(2) 0.147(4) Uani 1 1 d G . . . .
H29A H 0.980584 0.664873 0.861192 0.176 Uiso 1 1 calc R U . . .
C30A C 1.0239(3) 0.6099(4) 0.8304(2) 0.167(6) Uani 1 1 d G . . . .
H30A H 1.058532 0.610457 0.831033 0.201 Uiso 1 1 calc R U . . .
C31A C 1.01962(19) 0.5767(3) 0.8116(2) 0.160(5) Uani 1 1 d G . . . .
H31A H 1.051269 0.554648 0.799374 0.193 Uiso 1 1 calc R U . . .
C32A C 0.96901(17) 0.5759(2) 0.81073(15) 0.130(4) Uani 1 1 d G . . . .
C36A C 0.92270(19) 0.60824(19) 0.82864(13) 0.128(4) Uani 1 1 d G . . . .
N5A N 0.87209(17) 0.6074(2) 0.82775(17) 0.122(3) Uani 1 1 d G . . . .
C35A C 0.8678(2) 0.5743(3) 0.80895(19) 0.113(3) Uani 1 1 d G . . . .
C34A C 0.9141(3) 0.5419(2) 0.79103(19) 0.120(3) Uani 1 1 d G . . . .
H34A H 0.911122 0.519279 0.778179 0.144 Uiso 1 1 calc R U . . .
C33A C 0.9647(3) 0.5428(2) 0.79192(18) 0.145(5) Uani 1 1 d G . . . .
N13C N 0.2821(5) 0.9749(4) 0.9538(3) 0.141(3) Uani 1 1 d . . . . .
H13C H 0.290226 0.947029 0.945452 0.169 Uiso 1 1 calc R U . . .
C7C C 0.8934(5) 0.6868(5) 0.7191(3) 0.116(3) Uani 1 1 d . . . . .
C10C C 0.6253(4) 0.9411(4) 0.6878(3) 0.104(3) Uani 1 1 d . . . . .
H10A H 0.653825 0.949026 0.667578 0.125 Uiso 1 1 calc R U . . .
H10B H 0.599843 0.938101 0.671879 0.125 Uiso 1 1 calc R U . . .
C1C C 0.9772(5) 0.5082(4) 0.9279(3) 0.110(3) Uani 1 1 d . . . . .
C15C C 0.3412(6) 1.1510(4) 0.7372(3) 0.123(3) Uani 1 1 d . . . . .
C1A C 0.87177(18) 0.6324(2) 1.00501(16) 0.111(3) Uani 1 1 d G . . . .
C2A C 0.8671(3) 0.6690(2) 1.02409(18) 0.132(3) Uani 1 1 d G . . . .
H2A H 0.833178 0.687069 1.036636 0.158 Uiso 1 1 calc R U . . .
C3A C 0.9122(3) 0.6793(2) 1.02483(19) 0.140(4) Uani 1 1 d G . . . .
H3AA H 0.909047 0.704329 1.037871 0.168 Uiso 1 1 calc R U . . .
C4A C 0.9619(3) 0.6529(2) 1.00648(19) 0.129(3) Uani 1 1 d G . . . .
H4AA H 0.992705 0.659935 1.006979 0.155 Uiso 1 1 calc R U . . .
C5A C 0.96653(18) 0.61630(18) 0.98739(14) 0.104(3) Uani 1 1 d G . . . .
C9A C 0.92146(16) 0.60605(17) 0.98666(12) 0.098(2) Uani 1 1 d G . . . .
N2A N 0.9261(2) 0.5694(2) 0.96758(15) 0.103(2) Uani 1 1 d G . . . .
C8A C 0.9758(2) 0.54306(19) 0.94923(15) 0.101(3) Uani 1 1 d G . . . .
C7A C 1.02085(19) 0.5533(2) 0.94996(16) 0.109(3) Uani 1 1 d G . . . .
H7A H 1.054814 0.535286 0.937418 0.130 Uiso 1 1 calc R U . . .
C6A C 1.01622(17) 0.5899(2) 0.96904(18) 0.110(3) Uani 1 1 d G . . . .
O3W O 0.5956(4) 0.9086(3) 0.8718(3) 0.163(3) Uani 1 1 d . . . . .
H3WA H 0.627603 0.888646 0.865830 0.244 Uiso 1 1 d R U . . .
H3WB H 0.581523 0.930356 0.847220 0.244 Uiso 1 1 d R U . . .
C7F C 0.5375(5) 0.4915(5) 0.6943(4) 0.126(3) Uani 1 1 d . . . . .
C21C C 0.3249(6) 0.9859(5) 0.9556(3) 0.128(4) Uani 1 1 d . . . . .
O3B O 0.4882(3) 0.6366(4) 0.9625(2) 0.167(3) Uani 1 1 d . . . . .
H3B H 0.474765 0.618567 0.957181 0.251 Uiso 1 1 calc R U . . .
O3F O 0.4470(4) 0.4119(4) 0.7770(4) 0.170(3) Uani 1 1 d . . . . .
O2E O 0.5020(5) 0.7486(4) 0.3926(3) 0.187(3) Uani 1 1 d . . . . .
C9F C 0.4882(4) 0.7147(4) 0.7178(3) 0.098(2) Uani 1 1 d . . . . .
H9FA H 0.500360 0.744291 0.702116 0.118 Uiso 1 1 calc R U . . .
H9FB H 0.473785 0.718034 0.746241 0.118 Uiso 1 1 calc R U . . .
C11F C 0.4397(4) 0.6981(4) 0.6322(3) 0.103(3) Uani 1 1 d . . . . .
H11H H 0.407853 0.729648 0.614084 0.124 Uiso 1 1 calc R U . . .
H11I H 0.426038 0.672256 0.654147 0.124 Uiso 1 1 calc R U . . .
C22C C 0.2084(8) 0.8574(6) 0.9412(3) 0.136(4) Uani 1 1 d . . . . .
C51B C 0.2976(2) 0.7782(2) 0.94252(17) 0.116(3) Uani 1 1 d G U . . .
C52B C 0.2824(2) 0.7508(3) 0.92424(18) 0.134(3) Uani 1 1 d G U . . .
H52B H 0.245139 0.765493 0.915301 0.161 Uiso 1 1 calc R U . . .
C53B C 0.3217(3) 0.7020(3) 0.91905(18) 0.142(3) Uani 1 1 d G U . . .
H53B H 0.311283 0.683328 0.906563 0.170 Uiso 1 1 calc R U . . .
C54B C 0.3762(3) 0.6806(2) 0.93214(18) 0.150(4) Uani 1 1 d G U . . .
H54B H 0.403020 0.647206 0.928588 0.181 Uiso 1 1 calc R U . . .
C2 C 0.3914(2) 0.7079(2) 0.95041(14) 0.142(3) Uani 1 1 d G U . . .
C59B C 0.3521(2) 0.75672(19) 0.95560(12) 0.140(3) Uani 1 1 d G U . . .
N7B N 0.3673(3) 0.7841(2) 0.97388(16) 0.139(3) Uani 1 1 d G U . . .
C58B C 0.4218(3) 0.7626(3) 0.98696(17) 0.163(4) Uani 1 1 d G U . . .
C57B C 0.4611(2) 0.7138(3) 0.98177(19) 0.163(4) Uani 1 1 d G U . . .
H57B H 0.498307 0.699146 0.990711 0.196 Uiso 1 1 calc R U . . .
C56B C 0.4459(2) 0.6865(3) 0.96349(19) 0.160(4) Uani 1 1 d G U . . .
C39B C 0.4750(3) 0.9215(4) 0.9263(3) 0.143(4) Uani 1 1 d G . . . .
C40B C 0.4271(5) 0.9523(3) 0.9439(2) 0.136(4) Uani 1 1 d G . . . .
H40B H 0.428425 0.973795 0.958726 0.163 Uiso 1 1 calc R U . . .
C41B C 0.3773(4) 0.9515(3) 0.9399(2) 0.135(4) Uani 1 1 d G . . . .
N5B N 0.3754(3) 0.9201(3) 0.9182(2) 0.117(2) Uani 1 1 d G . . . .
C37B C 0.4233(4) 0.8893(3) 0.9006(2) 0.115(3) Uani 1 1 d G . . . .
C38B C 0.4731(3) 0.8900(3) 0.9046(2) 0.111(3) Uani 1 1 d G . . . .
H38B H 0.505810 0.869009 0.892574 0.133 Uiso 1 1 calc R U . . .
O3D O 0.6820(4) 0.4234(5) 0.9826(2) 0.197(4) Uani 1 1 d . . . . .
H3D H 0.673371 0.456353 0.979189 0.295 Uiso 1 1 calc R U . . .
C18C C 0.1839(6) 1.0802(5) 0.8529(3) 0.118(3) Uani 1 1 d . . . . .
O4B O 0.4868(5) 0.7770(5) 1.0078(4) 0.206(4) Uiso 1 1 d D . . . .
C3F C 0.4591(7) 0.4324(5) 0.7985(4) 0.139(4) Uani 1 1 d . . . . .
C9C C 0.6525(4) 0.8872(4) 0.7261(3) 0.105(3) Uani 1 1 d . . . . .
H9CA H 0.682264 0.888593 0.738653 0.126 Uiso 1 1 calc R U . . .
H9CB H 0.624621 0.883918 0.748784 0.126 Uiso 1 1 calc R U . . .
C12F C 0.4827(5) 0.6690(4) 0.6043(3) 0.116(3) Uani 1 1 d . . . . .
H12H H 0.465320 0.659158 0.587013 0.139 Uiso 1 1 calc R U . . .
H12I H 0.498783 0.693811 0.584095 0.139 Uiso 1 1 calc R U . . .
C10D C 0.6200(3) 0.3304(2) 0.92386(17) 0.1437(14) Uani 1 1 d G . . . .
C11D C 0.6732(3) 0.2880(2) 0.92870(19) 0.1437(14) Uani 1 1 d G . . . .
H11J H 0.680757 0.257694 0.920277 0.172 Uiso 1 1 calc R U . . .
C12D C 0.7152(2) 0.2898(2) 0.94587(19) 0.1437(14) Uani 1 1 d G . . . .
H12J H 0.751550 0.260836 0.949178 0.172 Uiso 1 1 calc R U . . .
C13D C 0.70413(18) 0.3341(2) 0.95820(18) 0.1437(14) Uani 1 1 d G . . . .
H13H H 0.732870 0.335372 0.969929 0.172 Uiso 1 1 calc R U . . .
C14D C 0.65098(18) 0.3765(2) 0.95335(12) 0.1437(14) Uani 1 1 d G . . . .
C18D C 0.60893(18) 0.3746(2) 0.93619(12) 0.1437(14) Uani 1 1 d G . . . .
N3D N 0.55578(18) 0.4170(2) 0.93134(17) 0.1437(14) Uani 1 1 d G . . . .
C17D C 0.5447(2) 0.4613(2) 0.94367(18) 0.1437(14) Uani 1 1 d G . . . .
C16D C 0.5867(3) 0.4632(2) 0.96084(18) 0.1437(14) Uani 1 1 d G . . . .
H16D H 0.579148 0.493453 0.969262 0.172 Uiso 1 1 calc R U . . .
C15D C 0.6399(2) 0.4208(2) 0.96568(17) 0.1437(14) Uani 1 1 d G . . . .
C51D C 0.6267(2) 0.4811(2) 0.71310(16) 0.116(3) Uani 1 1 d G . . . .
C52D C 0.6648(3) 0.4325(2) 0.70692(18) 0.127(3) Uani 1 1 d G . . . .
H52D H 0.652558 0.412428 0.697529 0.152 Uiso 1 1 calc R U . . .
C53D C 0.7208(3) 0.41334(19) 0.71448(19) 0.133(3) Uani 1 1 d G . . . .
H53D H 0.746843 0.380130 0.710259 0.160 Uiso 1 1 calc R U . . .
C54D C 0.7387(2) 0.44274(19) 0.72823(18) 0.123(3) Uani 1 1 d G . . . .
H54D H 0.776991 0.429624 0.733396 0.148 Uiso 1 1 calc R U . . .
C55D C 0.70061(16) 0.49132(17) 0.73441(12) 0.107(3) Uani 1 1 d G . . . .
C59D C 0.64461(16) 0.51051(17) 0.72685(11) 0.095(2) Uani 1 1 d G . . . .
N8D N 0.60651(16) 0.55910(18) 0.73303(14) 0.103(2) Uani 1 1 d G . . . .
C58D C 0.6244(2) 0.58850(17) 0.74677(15) 0.092(2) Uani 1 1 d G . . . .
C57D C 0.6804(3) 0.5693(2) 0.75433(16) 0.106(3) Uani 1 1 d G . . . .
H57D H 0.692660 0.589409 0.763728 0.127 Uiso 1 1 calc R U . . .
C56D C 0.71852(19) 0.5207(2) 0.74815(16) 0.114(3) Uani 1 1 d G . . . .
C20C C 0.4184(5) 0.8563(4) 0.8802(3) 0.115(3) Uani 1 1 d . . . . .
H20C H 0.431597 0.817571 0.900419 0.138 Uiso 1 1 calc R U . . .
H20D H 0.441940 0.856927 0.854258 0.138 Uiso 1 1 calc R U . . .
C21F C 0.6875(5) 0.7427(6) 0.3660(3) 0.128(3) Uani 1 1 d . . . . .
C10A C 0.92079(15) 0.47156(19) 0.90940(16) 0.098(2) Uani 1 1 d G U . . .
C11A C 0.96419(13) 0.4270(2) 0.90083(19) 0.115(3) Uani 1 1 d G U . . .
H11A H 1.001366 0.420314 0.903640 0.138 Uiso 1 1 calc R U . . .
C12A C 0.95321(16) 0.3923(2) 0.8882(2) 0.131(3) Uani 1 1 d G U . . .
H12A H 0.982871 0.361868 0.882299 0.158 Uiso 1 1 calc R U . . .
C13A C 0.89882(18) 0.40212(18) 0.88404(18) 0.128(3) Uani 1 1 d G U . . .
H13A H 0.891312 0.378394 0.875378 0.153 Uiso 1 1 calc R U . . .
C14A C 0.85542(14) 0.44666(14) 0.89261(12) 0.103(2) Uani 1 1 d G U . . .
C18A C 0.86640(14) 0.48138(14) 0.90528(10) 0.101(2) Uani 1 1 d G U . . .
N3A N 0.82300(16) 0.52591(15) 0.91385(14) 0.0983(18) Uani 1 1 d G U . . .
C17A C 0.76862(15) 0.53573(17) 0.90974(15) 0.098(2) Uani 1 1 d G U . . .
C16A C 0.75763(13) 0.5010(2) 0.89706(17) 0.103(2) Uani 1 1 d G U . . .
H16A H 0.720456 0.507724 0.894251 0.124 Uiso 1 1 calc R U . . .
C15A C 0.80103(16) 0.45648(19) 0.88850(17) 0.103(2) Uani 1 1 d G U . . .
C3C C 0.8688(6) 0.6991(5) 0.8908(4) 0.131(4) Uani 1 1 d . . . . .
C14C C 0.3888(4) 1.1116(4) 0.7183(3) 0.109(3) Uani 1 1 d . . . . .
H14A H 0.392853 1.073556 0.734803 0.131 Uiso 1 1 calc R U . . .
H14B H 0.379121 1.120804 0.688057 0.131 Uiso 1 1 calc R U . . .
C42E C 0.7722(3) 0.7556(3) 0.35768(19) 0.143(4) Uani 1 1 d G . . . .
C43E C 0.8111(4) 0.7056(3) 0.3544(2) 0.151(4) Uani 1 1 d G . . . .
H43E H 0.799394 0.680849 0.351346 0.181 Uiso 1 1 calc R U . . .
C44E C 0.8673(4) 0.6917(2) 0.3555(2) 0.167(6) Uani 1 1 d G . . . .
H44E H 0.893892 0.657444 0.353245 0.201 Uiso 1 1 calc R U . . .
C45E C 0.8845(2) 0.7278(3) 0.3599(2) 0.186(6) Uani 1 1 d G . . . .
H45E H 0.922828 0.718296 0.360703 0.223 Uiso 1 1 calc R U . . .
C46E C 0.84552(18) 0.7778(2) 0.36323(14) 0.141(4) Uani 1 1 d G . . . .
C50E C 0.78938(19) 0.7918(2) 0.36211(12) 0.128(3) Uani 1 1 d G . . . .
N6E N 0.75044(19) 0.8418(2) 0.36541(16) 0.113(2) Uani 1 1 d G . . . .
C49E C 0.7676(3) 0.8779(2) 0.36984(16) 0.125(3) Uani 1 1 d G . . . .
C48E C 0.8238(3) 0.8640(3) 0.37097(19) 0.128(3) Uani 1 1 d G . . . .
H48E H 0.835504 0.888754 0.373994 0.154 Uiso 1 1 calc R U . . .
C47E C 0.8627(2) 0.8140(3) 0.3677(2) 0.149(4) Uani 1 1 d G . . . .
O5W O 0.6437(4) 0.5205(4) 0.9856(3) 0.185(3) Uiso 1 1 d . . . . .
H5WA H 0.642735 0.524850 1.009184 0.278 Uiso 1 1 d R U . . .
H5WB H 0.652455 0.543790 0.965695 0.278 Uiso 1 1 d R U . . .
C1B C 0.2415(2) 1.1828(2) 0.75445(19) 0.135(3) Uani 1 1 d G U . . .
C2B C 0.2318(3) 1.2286(3) 0.7641(2) 0.162(4) Uani 1 1 d G U . . .
H2BA H 0.262026 1.235295 0.767042 0.195 Uiso 1 1 calc R U . . .
C3B C 0.1780(4) 1.2647(2) 0.7696(2) 0.165(4) Uani 1 1 d G U . . .
H3BA H 0.171389 1.296018 0.776176 0.199 Uiso 1 1 calc R U . . .
C4B C 0.1338(3) 1.2550(2) 0.7653(2) 0.180(5) Uani 1 1 d G U . . .
H4B H 0.097041 1.279639 0.769011 0.216 Uiso 1 1 calc R U . . .
C5B C 0.1435(2) 1.20919(19) 0.75562(16) 0.153(4) Uani 1 1 d G U . . .
C9B C 0.1974(2) 1.17312(18) 0.75019(12) 0.136(3) Uani 1 1 d G U . . .
N1B N 0.2070(2) 1.12732(19) 0.74051(17) 0.125(2) Uani 1 1 d G U . . .
C8B C 0.1629(3) 1.1176(2) 0.7363(2) 0.143(3) Uani 1 1 d G U . . .
C7B C 0.1090(2) 1.1537(3) 0.7417(2) 0.159(4) Uani 1 1 d G U . . .
H7B H 0.078846 1.147004 0.738771 0.190 Uiso 1 1 calc R U . . .
C6B C 0.0994(2) 1.1995(3) 0.7514(2) 0.167(4) Uani 1 1 d G U . . .
C12C C 0.5337(5) 1.0783(4) 0.6942(3) 0.119(3) Uani 1 1 d . . . . .
H12D H 0.547290 1.069358 0.723155 0.143 Uiso 1 1 calc R U . . .
H12E H 0.528666 1.116358 0.676350 0.143 Uiso 1 1 calc R U . . .
C11C C 0.5758(4) 1.0387(3) 0.6736(3) 0.112(3) Uani 1 1 d . . . . .
H11D H 0.558713 1.040215 0.648854 0.134 Uiso 1 1 calc R U . . .
H11E H 0.607036 1.048735 0.662653 0.134 Uiso 1 1 calc R U . . .
C28D C 0.5597(3) 0.3859(3) 0.7927(2) 0.129(3) Uani 1 1 d G . . . .
C29D C 0.5640(4) 0.3474(4) 0.7758(2) 0.158(5) Uani 1 1 d G . . . .
H29D H 0.531607 0.349038 0.766798 0.189 Uiso 1 1 calc R U . . .
C30D C 0.6156(5) 0.3065(3) 0.7721(2) 0.187(6) Uani 1 1 d G . . . .
H30D H 0.618511 0.280145 0.760617 0.224 Uiso 1 1 calc R U . . .
C31D C 0.6629(4) 0.3041(3) 0.7853(2) 0.169(5) Uani 1 1 d G . . . .
H31D H 0.698213 0.276117 0.782805 0.203 Uiso 1 1 calc R U . . .
C32D C 0.6587(2) 0.34262(19) 0.80217(16) 0.116(3) Uani 1 1 d G . . . .
C36D C 0.6070(2) 0.38354(19) 0.80584(13) 0.122(3) Uani 1 1 d G . . . .
N5D N 0.6027(2) 0.42207(19) 0.82269(15) 0.104(2) Uani 1 1 d G . . . .
C35D C 0.6501(3) 0.4197(2) 0.83587(16) 0.100(3) Uani 1 1 d G . . . .
C34D C 0.7017(2) 0.3788(3) 0.83220(19) 0.116(3) Uani 1 1 d G . . . .
H34D H 0.734072 0.377126 0.841206 0.140 Uiso 1 1 calc R U . . .
C33D C 0.7060(2) 0.3402(3) 0.8153(2) 0.145(4) Uani 1 1 d G . . . .
O5B O 0.3972(4) 0.8265(4) 1.0172(3) 0.186(3) Uiso 1 1 d D . . . .
C19D C 0.4027(3) 0.5330(3) 0.8947(2) 0.147(4) Uani 1 1 d G . . . .
C20D C 0.3623(4) 0.5687(3) 0.9138(2) 0.159(5) Uani 1 1 d G . . . .
H20H H 0.372634 0.579888 0.932987 0.190 Uiso 1 1 calc R U . . .
C21D C 0.3067(4) 0.5880(3) 0.9047(2) 0.176(6) Uani 1 1 d G . . . .
H21D H 0.279041 0.612470 0.917732 0.211 Uiso 1 1 calc R U . . .
C22D C 0.2915(2) 0.5717(3) 0.8766(3) 0.163(5) Uani 1 1 d G . . . .
H22D H 0.253546 0.584889 0.870406 0.195 Uiso 1 1 calc R U . . .
C23D C 0.3320(2) 0.5359(2) 0.8575(2) 0.140(4) Uani 1 1 d G . . . .
C27D C 0.3876(2) 0.5166(2) 0.86661(18) 0.129(4) Uani 1 1 d G . . . .
N4D N 0.4280(2) 0.4808(2) 0.8476(2) 0.130(3) Uani 1 1 d G . . . .
C26D C 0.4129(3) 0.4644(2) 0.8194(2) 0.140(4) Uani 1 1 d G . . . .
C25D C 0.3573(4) 0.4838(3) 0.8104(2) 0.171(6) Uani 1 1 d G . . . .
H25D H 0.346955 0.472603 0.791169 0.205 Uiso 1 1 calc R U . . .
C24D C 0.3169(3) 0.5195(3) 0.8294(2) 0.166(6) Uani 1 1 d G . . . .
C14F C 0.6159(4) 0.6191(4) 0.6100(3) 0.114(3) Uani 1 1 d . . . . .
H14D H 0.600305 0.659232 0.593428 0.137 Uiso 1 1 calc R U . . .
H14E H 0.621418 0.613556 0.640244 0.137 Uiso 1 1 calc R U . . .
C41E C 0.6289(3) 0.7655(3) 0.3779(2) 0.128(4) Uani 1 1 d G . . . .
N5E N 0.6126(3) 0.8104(3) 0.39089(19) 0.110(2) Uani 1 1 d G . . . .
C37E C 0.5588(3) 0.8346(2) 0.40473(19) 0.111(3) Uani 1 1 d G . . . .
C38E C 0.5213(3) 0.8139(4) 0.4056(2) 0.131(3) Uani 1 1 d G . . . .
H38E H 0.484597 0.830400 0.415068 0.157 Uiso 1 1 calc R U . . .
C39E C 0.5376(4) 0.7690(4) 0.3927(2) 0.137(4) Uani 1 1 d G . . . .
C40E C 0.5914(5) 0.7448(3) 0.3788(2) 0.129(3) Uani 1 1 d G . . . .
H40E H 0.602521 0.714155 0.369985 0.155 Uiso 1 1 calc R U . . .
C28B C 0.1656(3) 1.00912(19) 0.84148(17) 0.123(3) Uani 1 1 d G . . . .
C29B C 0.1085(3) 1.0353(2) 0.83528(19) 0.133(4) Uani 1 1 d G . . . .
H29B H 0.087660 1.070392 0.838152 0.160 Uiso 1 1 calc R U . . .
C30B C 0.08201(19) 1.0101(3) 0.82488(19) 0.143(4) Uani 1 1 d G . . . .
H30B H 0.043010 1.028023 0.820636 0.172 Uiso 1 1 calc R U . . .
C31B C 0.1125(2) 0.9588(3) 0.82068(18) 0.132(3) Uani 1 1 d G . . . .
H31B H 0.094413 0.941580 0.813565 0.158 Uiso 1 1 calc R U . . .
C32B C 0.16960(19) 0.9326(2) 0.82688(12) 0.119(3) Uani 1 1 d G . . . .
C36B C 0.19612(19) 0.95777(18) 0.83728(11) 0.112(3) Uani 1 1 d G . . . .
N4B N 0.25318(19) 0.9316(2) 0.84349(15) 0.113(2) Uani 1 1 d G . . . .
C35B C 0.28371(19) 0.8802(2) 0.83929(16) 0.104(3) Uani 1 1 d G . . . .
C34B C 0.2572(3) 0.85507(19) 0.82888(17) 0.109(3) Uani 1 1 d G . . . .
H34B H 0.278062 0.819975 0.826013 0.130 Uiso 1 1 calc R U . . .
C33B C 0.2001(3) 0.8812(2) 0.82268(17) 0.117(3) Uani 1 1 d G . . . .
C42B C 0.2263(3) 1.0023(3) 0.96357(19) 0.131(3) Uani 1 1 d G . . . .
C43B C 0.2034(5) 1.0520(4) 0.9707(2) 0.149(4) Uani 1 1 d G . . . .
H43B H 0.226837 1.066366 0.974492 0.179 Uiso 1 1 calc R U . . .
C44B C 0.1463(5) 1.0808(3) 0.9722(2) 0.187(7) Uani 1 1 d G . . . .
H44B H 0.130667 1.114761 0.977056 0.225 Uiso 1 1 calc R U . . .
C45B C 0.1121(3) 1.0598(3) 0.9666(2) 0.183(6) Uani 1 1 d G . . . .
H45B H 0.073016 1.079409 0.967659 0.219 Uiso 1 1 calc R U . . .
C46B C 0.1349(2) 1.0100(3) 0.95951(14) 0.146(4) Uani 1 1 d G . . . .
C50B C 0.1921(2) 0.9813(2) 0.95799(13) 0.142(4) Uani 1 1 d G . . . .
N6B N 0.2150(3) 0.9315(2) 0.95088(18) 0.133(3) Uani 1 1 d G . . . .
C49B C 0.1807(4) 0.9105(3) 0.94530(19) 0.133(4) Uani 1 1 d G . . . .
C48B C 0.1236(4) 0.9393(4) 0.9468(2) 0.142(4) Uani 1 1 d G . . . .
H48B H 0.100176 0.924911 0.943010 0.170 Uiso 1 1 calc R U . . .
C47B C 0.1007(2) 0.9890(4) 0.9539(2) 0.158(5) Uani 1 1 d G . . . .
C13C C 0.4417(5) 1.1127(4) 0.7186(3) 0.124(3) Uani 1 1 d . . . . .
H13D H 0.438259 1.150671 0.702774 0.149 Uiso 1 1 calc R U . . .
H13E H 0.453229 1.101328 0.748743 0.149 Uiso 1 1 calc R U . . .
C13F C 0.5743(4) 0.5978(4) 0.6092(4) 0.126(3) Uani 1 1 d . . . . .
H13I H 0.565719 0.606644 0.578775 0.152 Uiso 1 1 calc R U . . .
H13J H 0.590919 0.557215 0.623448 0.152 Uiso 1 1 calc R U . . .
O2D O 0.3446(5) 0.4440(5) 0.9494(4) 0.203(4) Uiso 1 1 d . . . . .
O1D O 0.4198(7) 0.3784(6) 0.9716(5) 0.239(5) Uiso 1 1 d . . . . .
C60B C 0.4327(8) 0.7929(7) 1.0049(5) 0.176(5) Uiso 1 1 d . . . . .
C2F C 0.4899(6) 0.5061(6) 0.9323(4) 0.146(2) Uani 1 1 d . . . . .
C1D C 0.3760(3) 0.3775(3) 0.9202(2) 0.1661(16) Uani 1 1 d G . . . .
C2D C 0.3222(2) 0.3864(3) 0.9148(3) 0.1661(16) Uani 1 1 d G . . . .
H2D H 0.292387 0.408401 0.928356 0.199 Uiso 1 1 calc R U . . .
C3D C 0.3122(2) 0.3632(3) 0.8894(3) 0.1661(16) Uani 1 1 d G . . . .
H3DA H 0.275457 0.369303 0.885748 0.199 Uiso 1 1 calc R U . . .
C4D C 0.3558(2) 0.3311(3) 0.8695(2) 0.1661(16) Uani 1 1 d G . . . .
H4DA H 0.348964 0.315183 0.852250 0.199 Uiso 1 1 calc R U . . .
C5D C 0.4096(2) 0.3221(2) 0.87496(18) 0.1661(16) Uani 1 1 d G . . . .
C9D C 0.4196(2) 0.3454(2) 0.90027(18) 0.1661(16) Uani 1 1 d G . . . .
N2D N 0.4733(2) 0.3364(3) 0.9057(2) 0.1661(16) Uani 1 1 d G . . . .
C8D C 0.5170(2) 0.3043(3) 0.8858(3) 0.1661(16) Uani 1 1 d G . . . .
C7D C 0.5069(2) 0.2811(3) 0.8605(3) 0.1661(16) Uani 1 1 d G . . . .
H7D H 0.536790 0.259091 0.846875 0.199 Uiso 1 1 calc R U . . .
C6D C 0.4532(3) 0.2900(3) 0.8551(2) 0.1661(16) Uani 1 1 d G . . . .
N2S N 1.0751(6) 0.6837(6) 0.8515(5) 0.205(5) Uiso 1 1 d . . . . .
C1F C 0.5690(7) 0.2963(6) 0.8926(5) 0.154(4) Uani 1 1 d . . . . .
N3S N 0.7793(5) 0.8546(7) 0.6689(5) 0.221(7) Uani 1 1 d . . . . .
C6S C 0.8144(7) 0.8348(6) 0.6436(6) 0.175(6) Uani 1 1 d D . . . .
C0BO C 0.9682(5) 0.6489(6) 0.5929(5) 0.170(5) Uani 1 1 d . . . . .
C5S C 0.8587(8) 0.8134(9) 0.6188(5) 0.224(9) Uani 1 1 d D . . . .
C3S C 1.0410(8) 0.7162(7) 0.8676(5) 0.183(5) Uiso 1 1 d . . . . .
C7S C 0.2942(8) 0.7619(7) 0.6872(5) 0.193(5) Uiso 1 1 d . . . . .
C1S C 1.1106(8) 0.4170(8) 0.8537(6) 0.210(6) Uiso 1 1 d . . . . .
C8S C 0.2409(11) 0.7990(10) 0.6851(7) 0.224(7) Uiso 1 1 d . . . . .
C61E C 0.7715(7) 1.0595(7) 0.4131(5) 0.191(5) Uani 1 1 d . . . . .
C2S C 1.1017(9) 0.3773(10) 0.8499(7) 0.230(7) Uiso 1 1 d . . . . .
N4S N 0.1957(9) 0.8353(8) 0.6802(6) 0.252(7) Uiso 1 1 d . . . . .
N1S N 1.0879(10) 0.3472(10) 0.8385(8) 0.318(10) Uiso 1 1 d . . . . .
C4S C 1.0065(9) 0.7496(9) 0.8863(7) 0.233(7) Uiso 1 1 d . . . . .
C8F C 0.5812(4) 0.6429(4) 0.7452(3) 0.096(2) Uani 1 1 d . . . . .
C100 C -0.0188(7) 1.2232(7) 0.7255(6) 0.202(3) Uiso 1 1 d . . . . .
C61B C 0.5081(9) 0.8045(11) 1.0250(11) 0.382(17) Uiso 1 1 d D . . . .
O1_1 O 1.0608(3) 0.5989(2) 0.9721(2) 0.1212(19) Uani 1 1 d D . . . .
C1_1 C 1.1142(2) 0.5635(4) 0.9632(3) 0.127(3) Uani 1 1 d D . . . .
C2_1 C 1.1588(3) 0.5723(3) 0.9762(3) 0.141(4) Uani 1 1 d D . . . .
C4_1 C 1.1546(5) 0.6293(3) 0.9497(4) 0.167(5) Uani 1 1 d D . . . .
C3_1 C 1.2157(3) 0.5276(4) 0.9743(4) 0.137(4) Uani 1 1 d D . . . .
O1_2 O 0.7052(4) 0.8257(3) 0.9441(3) 0.179(3) Uani 1 1 d D . . . .
C1_2 C 0.7278(5) 0.8632(5) 0.9366(5) 0.209(6) Uiso 1 1 d D . . . .
C2_2 C 0.6892(6) 0.9155(5) 0.9447(5) 0.232(7) Uiso 1 1 d D . . . .
C3_2 C 0.6630(12) 0.9080(12) 0.9888(6) 0.336(14) Uiso 1 1 d D . . . .
C4_2 C 0.7144(8) 0.9558(7) 0.9328(7) 0.266(9) Uiso 1 1 d D . . . .
O1_3 O 1.0101(3) 0.5100(4) 0.7741(3) 0.168(3) Uani 1 1 d D . . . .
C1_3 C 1.0080(7) 0.4778(7) 0.7525(6) 0.264(5) Uiso 1 1 d D . . . .
C2_3 C 1.0562(7) 0.4625(6) 0.7232(4) 0.264(5) Uiso 1 1 d D . . . .
C4_3 C 1.0534(10) 0.4359(8) 0.6933(6) 0.264(5) Uiso 1 1 d D . . . .
C3_3 C 1.0679(9) 0.5122(7) 0.6990(7) 0.264(5) Uiso 1 1 d D . . . .
O1_4 O 0.9897(4) 0.7750(4) 0.7498(3) 0.182(3) Uani 1 1 d D . . . .
C1_4 C 1.0372(5) 0.7517(7) 0.7270(6) 0.241(4) Uiso 1 1 d D . . . .
C2_4 C 1.0832(5) 0.7667(6) 0.7274(5) 0.241(4) Uiso 1 1 d D . . . .
C4_4 C 1.0557(8) 0.8290(6) 0.7086(6) 0.241(4) Uiso 1 1 d D . . . .
C3_4 C 1.1335(7) 0.7411(7) 0.7027(6) 0.241(4) Uiso 1 1 d D . . . .
O1_5 O 0.2731(3) 1.1748(3) 0.8867(3) 0.152(3) Uani 1 1 d D . . . .
C1_5 C 0.2227(3) 1.2155(4) 0.8943(4) 0.159(4) Uiso 1 1 d D . . . .
C2_5 C 0.2298(5) 1.2621(4) 0.8981(4) 0.164(4) Uiso 1 1 d D . . . .
C4_5 C 0.2498(7) 1.2908(7) 0.8553(4) 0.218(7) Uiso 1 1 d D . . . .
C3_5 C 0.2713(6) 1.2401(6) 0.9334(4) 0.188(5) Uiso 1 1 d D . . . .
O1_6 O 0.1749(3) 0.8565(3) 0.8132(3) 0.146(2) Uani 1 1 d D . . . .
C1_6 C 0.2032(3) 0.8029(3) 0.8115(4) 0.139(3) Uiso 1 1 d D . . . .
C2_6 C 0.1662(4) 0.7753(4) 0.8161(3) 0.157(4) Uiso 1 1 d D . . . .
C4_6 C 0.1978(5) 0.7228(4) 0.8063(4) 0.169(4) Uiso 1 1 d D . . . .
C3_6 C 0.1489(7) 0.7658(7) 0.8627(4) 0.214(6) Uiso 1 1 d D . . . .
O1_7 O 0.0439(4) 1.0211(4) 0.9530(3) 0.186(4) Uani 1 1 d D . . . .
C1_7 C 0.0071(5) 1.0083(5) 0.9391(5) 0.202(3) Uiso 1 1 d D . . . .
C2_7 C -0.0508(5) 1.0536(5) 0.9305(4) 0.202(3) Uiso 1 1 d D . . . .
C4_7 C -0.0470(7) 1.1030(6) 0.8947(5) 0.202(3) Uiso 1 1 d D . . . .
C3_7 C -0.0871(6) 1.0336(6) 0.9190(5) 0.202(3) Uiso 1 1 d D . . . .
O1_8 O 0.4418(5) 0.2743(6) 0.8233(5) 0.267(7) Uani 1 1 d D . . . .
C1_8 C 0.4824(5) 0.2443(6) 0.7995(5) 0.201(6) Uiso 1 1 d D . . . .
C2_8 C 0.4620(8) 0.2325(7) 0.7671(5) 0.307(12) Uiso 1 1 d D . . . .
C3_8 C 0.4364(11) 0.1961(10) 0.7986(8) 0.357(15) Uiso 1 1 d D . . . .
C4_8 C 0.5059(11) 0.2010(11) 0.7413(8) 0.377(17) Uiso 1 1 d D . . . .
O1_9 O 0.2641(4) 0.5334(4) 0.8250(3) 0.179(3) Uani 1 1 d D . . . .
C1_9 C 0.2465(5) 0.5116(6) 0.8022(5) 0.202(6) Uiso 1 1 d D . . . .
C2_9 C 0.1860(5) 0.5243(6) 0.8068(5) 0.277(10) Uiso 1 1 d D . . . .
C3_9 C 0.1637(10) 0.5855(7) 0.7812(6) 0.269(9) Uiso 1 1 d D . . . .
C4_9 C 0.1698(9) 0.5088(8) 0.8537(5) 0.247(8) Uiso 1 1 d D . . . .
O1_10 O 0.7551(3) 0.2995(3) 0.8123(3) 0.152(3) Uani 1 1 d D . . . .
C1_10 C 0.8044(4) 0.2958(6) 0.8244(5) 0.208(6) Uiso 1 1 d D . . . .
C2_10 C 0.8560(5) 0.2531(6) 0.8127(5) 0.228(7) Uiso 1 1 d D . . . .
C4_10 C 0.8552(12) 0.2623(12) 0.7652(5) 0.324(13) Uiso 1 1 d D . . . .
C3_10 C 0.9080(7) 0.2496(11) 0.8269(8) 0.315(12) Uiso 1 1 d D . . . .
O1_11 O 0.3474(4) 0.5475(5) 0.6536(4) 0.245(6) Uani 1 1 d D . . . .
C1_11 C 0.3585(11) 0.5187(9) 0.6253(7) 0.403(14) Uiso 1 1 d D . . . .
C2_11 C 0.3148(10) 0.5259(14) 0.5982(10) 0.403(14) Uiso 1 1 d D . . . .
O1_12 O 0.7668(3) 0.5607(3) 0.4472(3) 0.155(3) Uani 1 1 d D . . . .
C1_12 C 0.8231(3) 0.5303(6) 0.4405(6) 0.242(4) Uiso 1 1 d D . . . .
C2_12 C 0.8334(6) 0.4833(6) 0.4266(5) 0.242(4) Uiso 1 1 d D . . . .
C4_12 C 0.8038(7) 0.5137(8) 0.3833(5) 0.242(4) Uiso 1 1 d D . . . .
C3_12 C 0.8922(6) 0.4440(7) 0.4217(6) 0.242(4) Uiso 1 1 d D . . . .
O1_13 O 0.7139(3) 0.9639(3) 0.4983(2) 0.1210(19) Uani 1 1 d D . . . .
C1_13 C 0.6697(3) 1.0115(3) 0.5032(3) 0.129(3) Uiso 1 1 d D . . . .
C2_13 C 0.6868(5) 1.0387(4) 0.5250(3) 0.148(4) Uiso 1 1 d D . . . .
C4_13 C 0.6392(6) 1.0916(5) 0.5270(6) 0.237(8) Uiso 1 1 d D . . . .
C3_13 C 0.7115(8) 1.0003(6) 0.5694(4) 0.228(7) Uiso 1 1 d D . . . .
O1_14 O 0.9204(3) 0.7992(4) 0.3713(3) 0.196(4) Uani 1 1 d D . . . .
C1_14 C 0.9359(8) 0.8360(7) 0.3775(9) 0.311(8) Uiso 1 1 d D . . . .
C2_14 C 0.9977(8) 0.8049(12) 0.3831(10) 0.311(8) Uiso 1 1 d D . . . .
C3_14 C 1.0165(13) 0.8419(12) 0.3939(10) 0.311(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se01 C3E 1.933(5) . ?
Se01 C0BO 1.917(15) . ?
Se1A C6B 1.940(5) . ?
Se1A C100 2.143(17) . ?
O7F C8F 1.248(10) . ?
O1B H1B 0.8400 . ?
O1B C15B 1.359(7) . ?
O3E C56E 1.284(10) . ?
O5A H5A 0.8400 . ?
O5A C56A 1.365(7) . ?
O14F C19F 1.242(11) . ?
O4C C4C 1.297(12) . ?
O8F C10F 1.394(10) . ?
O8F C11F 1.418(10) . ?
O1W H1WA 0.8399 . ?
O1W H1WB 0.8402 . ?
O1E H1E 0.8400 . ?
O1E C15E 1.405(6) . ?
O4D H4D 0.8400 . ?
O4D C39D 1.374(7) . ?
O12C C17C 1.232(10) . ?
O4A H4A 0.8400 . ?
O4A C39A 1.366(7) . ?
O4W H4WA 0.8395 . ?
O4W H4WB 0.8398 . ?
O7C C8C 1.234(11) . ?
O4F C4F 1.210(11) . ?
O11F C16F 1.203(11) . ?
O14C C19C 1.244(12) . ?
O16F C22F 1.175(11) . ?
O2C C2C 1.235(11) . ?
O8C C10C 1.428(10) . ?
O8C C11C 1.442(9) . ?
O12F C17F 1.206(11) . ?
N12F H12F 0.8800 . ?
N12F C19F 1.333(11) . ?
N12F C20F 1.442(11) . ?
O5F C6F 1.217(11) . ?
O9C C12C 1.396(12) . ?
O9C C13C 1.451(12) . ?
N12C H12C 0.8800 . ?
N12C C19C 1.306(12) . ?
N12C C20C 1.457(12) . ?
N11F H11F 0.8800 . ?
N11F C28E 1.396(10) . ?
N11F C18F 1.296(13) . ?
O5D H5D 0.8400 . ?
O5D C56D 1.379(7) . ?
N2C H2C 0.8800 . ?
N2C C2C 1.312(12) . ?
N2C C19A 1.431(10) . ?
O3A H3A 0.8400 . ?
O3A C15A 1.374(7) . ?
O9F C12F 1.383(11) . ?
O9F C13F 1.441(11) . ?
O1C C1C 1.222(11) . ?
N5F H5F 0.8800 . ?
N5F C6F 1.334(11) . ?
N5F C42D 1.403(9) . ?
N10F H10F 0.8800 . ?
N10F C17F 1.373(11) . ?
N10F C19E 1.401(9) . ?
N4F H4F 0.8800 . ?
N4F C4F 1.362(11) . ?
N4F C5F 1.430(11) . ?
O5C C6C 1.244(11) . ?
N4C H4C 0.8800 . ?
N4C C4C 1.285(13) . ?
N4C C5C 1.424(11) . ?
N8F H8F 0.8800 . ?
N8F C8E 1.417(10) . ?
N8F C15F 1.346(13) . ?
N1A O2A 1.130(10) . ?
N1A O1A 1.270(11) . ?
N1A C1A 1.493(11) . ?
N7F H7F 0.8800 . ?
N7F C9F 1.466(11) . ?
N7F C8F 1.315(11) . ?
N5C H5C 0.8800 . ?
N5C C6C 1.319(12) . ?
N5C C42A 1.406(10) . ?
O6C C7C 1.241(12) . ?
N10C H10C 0.8800 . ?
N10C C17C 1.376(11) . ?
N10C C19B 1.365(10) . ?
O5E C60E 1.287(12) . ?
O5E C61E 1.435(16) . ?
N6F H6F 0.8800 . ?
N6F C7F 1.343(14) . ?
N6F C51D 1.375(11) . ?
O11C C16C 1.198(12) . ?
N14F H14F 0.8800 . ?
N14F C51E 1.420(11) . ?
N14F C22F 1.377(13) . ?
N9F H9F 0.8800 . ?
N9F C16F 1.416(13) . ?
N9F C10E 1.420(8) . ?
N6C H6C 0.8800 . ?
N6C C51A 1.395(9) . ?
N6C C7C 1.356(13) . ?
N1C H1C 0.8800 . ?
N1C C1C 1.378(12) . ?
N1C C10A 1.377(8) . ?
N7C H7C 0.8800 . ?
N7C C8C 1.318(11) . ?
N7C C9C 1.430(11) . ?
O13F C18F 1.256(12) . ?
C4C C35A 1.510(10) . ?
O2F C2F 1.269(15) . ?
O10F C15F 1.221(11) . ?
N11C H11C 0.8800 . ?
N11C C18C 1.353(12) . ?
N11C C28B 1.410(11) . ?
O13C C18C 1.240(13) . ?
O4E C60E 1.231(12) . ?
C6F C41D 1.475(10) . ?
O10C C15C 1.264(13) . ?
C4F C35D 1.461(12) . ?
C16F C1E 1.429(12) . ?
N9C H9C 0.8800 . ?
N9C C16C 1.425(13) . ?
N9C C10B 1.392(10) . ?
C19F C35E 1.458(11) . ?
C17C C17B 1.440(10) . ?
N3C H3C 0.8800 . ?
N3C C28A 1.406(12) . ?
N3C C3C 1.304(14) . ?
C2C C17A 1.478(9) . ?
C51E C52E 1.375(12) . ?
C51E C59E 1.419(12) . ?
C52E H52E 0.9500 . ?
C52E C53E 1.417(12) . ?
C53E H53E 0.9500 . ?
C53E C54E 1.383(11) . ?
C54E H54E 0.9500 . ?
C54E C55E 1.372(11) . ?
C55E C59E 1.431(12) . ?
C55E C56E 1.432(12) . ?
C59E N7E 1.376(11) . ?
N7E H7E 0.8800 . ?
N7E C58E 1.343(11) . ?
C58E C57E 1.391(12) . ?
C58E C60E 1.478(14) . ?
C57E H57E 0.9500 . ?
C57E C56E 1.407(12) . ?
C22F C49E 1.450(10) . ?
O3C C3C 1.254(14) . ?
N8C H8C 0.8800 . ?
N8C C15C 1.312(14) . ?
N8C C1B 1.415(10) . ?
N13F H13F 0.8800 . ?
N13F C21F 1.308(15) . ?
N13F C42E 1.374(12) . ?
C19C C35B 1.504(11) . ?
C8C C58A 1.467(11) . ?
C37A N6A 1.3900 . ?
C37A C38A 1.3900 . ?
C37A C5C 1.486(9) . ?
N6A C41A 1.3900 . ?
C41A C40A 1.3900 . ?
C41A C6C 1.420(12) . ?
C40A H40A 0.9500 . ?
C40A C39A 1.3900 . ?
C39A C38A 1.3900 . ?
C38A H38A 0.9500 . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
N1F H1F 0.8800 . ?
N1F C10D 1.398(11) . ?
N1F C1F 1.392(15) . ?
C8E C7E 1.3900 . ?
C8E C9E 1.3900 . ?
C7E H7EA 0.9500 . ?
C7E C6E 1.3900 . ?
C6E H6E 0.9500 . ?
C6E C5E 1.3900 . ?
C5E H5E 0.9500 . ?
C5E C4E 1.3900 . ?
C4E C9E 1.3900 . ?
C4E C3E 1.3900 . ?
C9E N1E 1.3900 . ?
N1E C1E 1.3900 . ?
C1E C2E 1.3900 . ?
C2E H2E 0.9500 . ?
C2E C3E 1.3900 . ?
C16C C8B 1.418(12) . ?
O2B H2B 0.8400 . ?
O2B C39B 1.395(10) . ?
C28E C29E 1.3900 . ?
C28E C36E 1.3900 . ?
C29E H29E 0.9500 . ?
C29E C30E 1.3900 . ?
C30E H30E 0.9500 . ?
C30E C31E 1.3900 . ?
C31E H31E 0.9500 . ?
C31E C32E 1.3900 . ?
C32E C36E 1.3900 . ?
C32E C33E 1.3900 . ?
C36E N4E 1.3900 . ?
N4E C35E 1.3900 . ?
C35E C34E 1.3900 . ?
C34E H34E 0.9500 . ?
C34E C33E 1.3900 . ?
C33E O1_13 1.337(8) . ?
C51A C52A 1.3900 . ?
C51A C59A 1.3900 . ?
C52A H52A 0.9500 . ?
C52A C53A 1.3900 . ?
C53A H53A 0.9500 . ?
C53A C54A 1.3900 . ?
C54A H54A 0.9500 . ?
C54A C55A 1.3900 . ?
C55A C59A 1.3900 . ?
C55A C56A 1.3900 . ?
C59A N8A 1.3900 . ?
N8A C58A 1.3900 . ?
C58A C57A 1.3900 . ?
C57A H57A 0.9500 . ?
C57A C56A 1.3900 . ?
C42D C43D 1.3900 . ?
C42D C50D 1.3900 . ?
C43D H43D 0.9500 . ?
C43D C44D 1.3900 . ?
C44D H44D 0.9500 . ?
C44D C45D 1.3900 . ?
C45D H45D 0.9500 . ?
C45D C46D 1.3900 . ?
C46D C50D 1.3900 . ?
C46D C47D 1.3900 . ?
C50D N7D 1.3900 . ?
N7D C49D 1.3900 . ?
C49D C48D 1.3900 . ?
C49D C7F 1.442(13) . ?
C48D H48D 0.9500 . ?
C48D C47D 1.3900 . ?
C47D O1_11 1.373(10) . ?
N3F H3F 0.8800 . ?
N3F C3F 1.292(15) . ?
N3F C28D 1.413(12) . ?
C19B C20B 1.3900 . ?
C19B C27B 1.3900 . ?
C20B H20B 0.9500 . ?
C20B C21B 1.3900 . ?
C21B H21B 0.9500 . ?
C21B C22B 1.3900 . ?
C22B H22B 0.9500 . ?
C22B C23B 1.3900 . ?
C23B C27B 1.3900 . ?
C23B C24B 1.3900 . ?
C27B N3B 1.3900 . ?
N3B C26B 1.3900 . ?
C26B C25B 1.3900 . ?
C26B C18C 1.427(12) . ?
C25B H25B 0.9500 . ?
C25B C24B 1.3900 . ?
C24B O1_5 1.373(9) . ?
N1D O2D 1.303(13) . ?
N1D O1D 1.148(14) . ?
N1D C1D 1.351(12) . ?
C10E C11E 1.3900 . ?
C10E C18E 1.3900 . ?
C11E H11G 0.9500 . ?
C11E C12E 1.3900 . ?
C12E H12G 0.9500 . ?
C12E C13E 1.3900 . ?
C13E H13G 0.9500 . ?
C13E C14E 1.3900 . ?
C14E C18E 1.3900 . ?
C14E C15E 1.3900 . ?
C18E N2E 1.3900 . ?
N2E C17E 1.3900 . ?
C17E C16E 1.3900 . ?
C17E C17F 1.469(11) . ?
C16E H16E 0.9500 . ?
C16E C15E 1.3900 . ?
N14C H14C 0.8800 . ?
N14C C22C 1.360(17) . ?
N14C C51B 1.373(11) . ?
O16C C22C 1.275(15) . ?
O6F C7F 1.224(12) . ?
C20F H20E 0.9900 . ?
C20F H20F 0.9900 . ?
C20F C37E 1.476(11) . ?
O15F C21F 1.295(14) . ?
C10F H10D 0.9900 . ?
C10F H10E 0.9900 . ?
C10F C9F 1.482(11) . ?
C18F C26E 1.504(12) . ?
O2W H2WA 0.8401 . ?
O2W H2WB 0.8400 . ?
C15F C14F 1.490(14) . ?
C41D N6D 1.3900 . ?
C41D C40D 1.3900 . ?
N6D C37D 1.3900 . ?
C37D C38D 1.3900 . ?
C37D C5F 1.448(9) . ?
C38D H38D 0.9500 . ?
C38D C39D 1.3900 . ?
C39D C40D 1.3900 . ?
C40D H40D 0.9500 . ?
C42A C43A 1.3900 . ?
C42A C50A 1.3900 . ?
C43A H43A 0.9500 . ?
C43A C44A 1.3900 . ?
C44A H44A 0.9500 . ?
C44A C45A 1.3900 . ?
C45A H45A 0.9500 . ?
C45A C46A 1.3900 . ?
C46A C50A 1.3900 . ?
C46A C47A 1.3900 . ?
C50A N7A 1.3900 . ?
N7A C49A 1.3900 . ?
C49A C48A 1.3900 . ?
C49A C7C 1.415(13) . ?
C48A H48A 0.9500 . ?
C48A C47A 1.3900 . ?
C47A O1_4 1.352(10) . ?
C19A C20A 1.3900 . ?
C19A C27A 1.3900 . ?
C20A H20A 0.9500 . ?
C20A C21A 1.3900 . ?
C21A H21A 0.9500 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9500 . ?
C22A C23A 1.3900 . ?
C23A C27A 1.3900 . ?
C23A C24A 1.3900 . ?
C27A N4A 1.3900 . ?
N4A C26A 1.3900 . ?
C26A C25A 1.3900 . ?
C26A C3C 1.471(16) . ?
C25A H25A 0.9500 . ?
C25A C24A 1.3900 . ?
C24A O1_2 1.329(10) . ?
O15C C21C 1.217(14) . ?
C10B C11B 1.3900 . ?
C10B C18B 1.3900 . ?
C11B H11B 0.9500 . ?
C11B C12B 1.3900 . ?
C12B H12B 0.9500 . ?
C12B C13B 1.3900 . ?
C13B H13B 0.9500 . ?
C13B C14B 1.3900 . ?
C14B C18B 1.3900 . ?
C14B C15B 1.3900 . ?
C18B N2B 1.3900 . ?
N2B C17B 1.3900 . ?
C17B C16B 1.3900 . ?
C16B H16B 0.9500 . ?
C16B C15B 1.3900 . ?
O1F C1F 1.268(15) . ?
C19E C20E 1.3900 . ?
C19E C27E 1.3900 . ?
C20E H20G 0.9500 . ?
C20E C21E 1.3900 . ?
C21E H21E 0.9500 . ?
C21E C22E 1.3900 . ?
C22E H22E 0.9500 . ?
C22E C23E 1.3900 . ?
C23E C27E 1.3900 . ?
C23E C24E 1.3900 . ?
C27E N3E 1.3900 . ?
N3E C26E 1.3900 . ?
C26E C25E 1.3900 . ?
C25E H25E 0.9500 . ?
C25E C24E 1.3900 . ?
C24E O1_12 1.367(9) . ?
C5F H5FA 0.9900 . ?
C5F H5FB 0.9900 . ?
N2F H2F 0.8800 . ?
N2F C19D 1.413(12) . ?
N2F C2F 1.342(16) . ?
C28A C29A 1.3900 . ?
C28A C36A 1.3900 . ?
C29A H29A 0.9500 . ?
C29A C30A 1.3900 . ?
C30A H30A 0.9500 . ?
C30A C31A 1.3900 . ?
C31A H31A 0.9500 . ?
C31A C32A 1.3900 . ?
C32A C36A 1.3900 . ?
C32A C33A 1.3900 . ?
C36A N5A 1.3900 . ?
N5A C35A 1.3900 . ?
C35A C34A 1.3900 . ?
C34A H34A 0.9500 . ?
C34A C33A 1.3900 . ?
C33A O1_3 1.381(9) . ?
N13C H13C 0.8800 . ?
N13C C21C 1.354(16) . ?
N13C C42B 1.404(14) . ?
C10C H10A 0.9900 . ?
C10C H10B 0.9900 . ?
C10C C9C 1.537(12) . ?
C1C C8A 1.431(11) . ?
C15C C14C 1.527(14) . ?
C1A C2A 1.3900 . ?
C1A C9A 1.3900 . ?
C2A H2A 0.9500 . ?
C2A C3A 1.3900 . ?
C3A H3AA 0.9500 . ?
C3A C4A 1.3900 . ?
C4A H4AA 0.9500 . ?
C4A C5A 1.3900 . ?
C5A C9A 1.3900 . ?
C5A C6A 1.3900 . ?
C9A N2A 1.3900 . ?
N2A C8A 1.3900 . ?
C8A C7A 1.3900 . ?
C7A H7A 0.9500 . ?
C7A C6A 1.3900 . ?
C6A O1_1 1.373(7) . ?
O3W H3WA 0.8396 . ?
O3W H3WB 0.8405 . ?
C21C C41B 1.470(12) . ?
O3B H3B 0.8400 . ?
O3B C56B 1.389(10) . ?
O3F C3F 1.251(13) . ?
O2E C39E 1.345(10) . ?
C9F H9FA 0.9900 . ?
C9F H9FB 0.9900 . ?
C11F H11H 0.9900 . ?
C11F H11I 0.9900 . ?
C11F C12F 1.517(13) . ?
C22C C49B 1.429(15) . ?
C51B C52B 1.3900 . ?
C51B C59B 1.3900 . ?
C52B H52B 0.9500 . ?
C52B C53B 1.3900 . ?
C53B H53B 0.9500 . ?
C53B C54B 1.3900 . ?
C54B H54B 0.9500 . ?
C54B C2 1.3900 . ?
C2 C59B 1.3900 . ?
C2 C56B 1.3900 . ?
C59B N7B 1.3900 . ?
N7B C58B 1.3900 . ?
C58B C57B 1.3900 . ?
C58B C60B 1.386(17) . ?
C57B H57B 0.9500 . ?
C57B C56B 1.3900 . ?
C39B C40B 1.3900 . ?
C39B C38B 1.3900 . ?
C40B H40B 0.9500 . ?
C40B C41B 1.3900 . ?
C41B N5B 1.3900 . ?
N5B C37B 1.3900 . ?
C37B C38B 1.3900 . ?
C37B C20C 1.432(11) . ?
C38B H38B 0.9500 . ?
O3D H3D 0.8400 . ?
O3D C15D 1.400(9) . ?
O4B C60B 1.332(17) . ?
O4B C61B 1.480(2) . ?
C3F C26D 1.443(16) . ?
C9C H9CA 0.9900 . ?
C9C H9CB 0.9900 . ?
C12F H12H 0.9900 . ?
C12F H12I 0.9900 . ?
C10D C11D 1.3900 . ?
C10D C18D 1.3900 . ?
C11D H11J 0.9500 . ?
C11D C12D 1.3900 . ?
C12D H12J 0.9500 . ?
C12D C13D 1.3900 . ?
C13D H13H 0.9500 . ?
C13D C14D 1.3900 . ?
C14D C18D 1.3900 . ?
C14D C15D 1.3900 . ?
C18D N3D 1.3900 . ?
N3D C17D 1.3900 . ?
C17D C16D 1.3900 . ?
C17D C2F 1.447(15) . ?
C16D H16D 0.9500 . ?
C16D C15D 1.3900 . ?
C51D C52D 1.3900 . ?
C51D C59D 1.3900 . ?
C52D H52D 0.9500 . ?
C52D C53D 1.3900 . ?
C53D H53D 0.9500 . ?
C53D C54D 1.3900 . ?
C54D H54D 0.9500 . ?
C54D C55D 1.3900 . ?
C55D C59D 1.3900 . ?
C55D C56D 1.3900 . ?
C59D N8D 1.3900 . ?
N8D C58D 1.3900 . ?
C58D C57D 1.3900 . ?
C58D C8F 1.465(11) . ?
C57D H57D 0.9500 . ?
C57D C56D 1.3900 . ?
C20C H20C 0.9900 . ?
C20C H20D 0.9900 . ?
C21F C41E 1.471(13) . ?
C10A C11A 1.3900 . ?
C10A C18A 1.3900 . ?
C11A H11A 0.9500 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9500 . ?
C12A C13A 1.3900 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.3900 . ?
C14A C18A 1.3900 . ?
C14A C15A 1.3900 . ?
C18A N3A 1.3900 . ?
N3A C17A 1.3900 . ?
C17A C16A 1.3900 . ?
C16A H16A 0.9500 . ?
C16A C15A 1.3900 . ?
C14C H14A 0.9900 . ?
C14C H14B 0.9900 . ?
C14C C13C 1.454(14) . ?
C42E C43E 1.3900 . ?
C42E C50E 1.3900 . ?
C43E H43E 0.9500 . ?
C43E C44E 1.3900 . ?
C44E H44E 0.9500 . ?
C44E C45E 1.3900 . ?
C45E H45E 0.9500 . ?
C45E C46E 1.3900 . ?
C46E C50E 1.3900 . ?
C46E C47E 1.3900 . ?
C50E N6E 1.3900 . ?
N6E C49E 1.3900 . ?
C49E C48E 1.3900 . ?
C48E H48E 0.9500 . ?
C48E C47E 1.3900 . ?
C47E O1_14 1.434(10) . ?
O5W H5WA 0.8406 . ?
O5W H5WB 0.8397 . ?
C1B C2B 1.3900 . ?
C1B C9B 1.3900 . ?
C2B H2BA 0.9500 . ?
C2B C3B 1.3900 . ?
C3B H3BA 0.9500 . ?
C3B C4B 1.3900 . ?
C4B H4B 0.9500 . ?
C4B C5B 1.3900 . ?
C5B C9B 1.3900 . ?
C5B C6B 1.3900 . ?
C9B N1B 1.3900 . ?
N1B C8B 1.3900 . ?
C8B C7B 1.3900 . ?
C7B H7B 0.9500 . ?
C7B C6B 1.3900 . ?
C12C H12D 0.9900 . ?
C12C H12E 0.9900 . ?
C12C C11C 1.505(13) . ?
C11C H11D 0.9900 . ?
C11C H11E 0.9900 . ?
C28D C29D 1.3900 . ?
C28D C36D 1.3900 . ?
C29D H29D 0.9500 . ?
C29D C30D 1.3900 . ?
C30D H30D 0.9500 . ?
C30D C31D 1.3900 . ?
C31D H31D 0.9500 . ?
C31D C32D 1.3900 . ?
C32D C36D 1.3900 . ?
C32D C33D 1.3900 . ?
C36D N5D 1.3900 . ?
N5D C35D 1.3900 . ?
C35D C34D 1.3900 . ?
C34D H34D 0.9500 . ?
C34D C33D 1.3900 . ?
C33D O1_10 1.342(8) . ?
O5B C60B 1.172(17) . ?
C19D C20D 1.3900 . ?
C19D C27D 1.3900 . ?
C20D H20H 0.9500 . ?
C20D C21D 1.3900 . ?
C21D H21D 0.9500 . ?
C21D C22D 1.3900 . ?
C22D H22D 0.9500 . ?
C22D C23D 1.3900 . ?
C23D C27D 1.3900 . ?
C23D C24D 1.3900 . ?
C27D N4D 1.3900 . ?
N4D C26D 1.3900 . ?
C26D C25D 1.3900 . ?
C25D H25D 0.9500 . ?
C25D C24D 1.3900 . ?
C24D O1_9 1.315(11) . ?
C14F H14D 0.9900 . ?
C14F H14E 0.9900 . ?
C14F C13F 1.519(14) . ?
C41E N5E 1.3900 . ?
C41E C40E 1.3900 . ?
N5E C37E 1.3900 . ?
C37E C38E 1.3900 . ?
C38E H38E 0.9500 . ?
C38E C39E 1.3900 . ?
C39E C40E 1.3900 . ?
C40E H40E 0.9500 . ?
C28B C29B 1.3900 . ?
C28B C36B 1.3900 . ?
C29B H29B 0.9500 . ?
C29B C30B 1.3900 . ?
C30B H30B 0.9500 . ?
C30B C31B 1.3900 . ?
C31B H31B 0.9500 . ?
C31B C32B 1.3900 . ?
C32B C36B 1.3900 . ?
C32B C33B 1.3900 . ?
C36B N4B 1.3900 . ?
N4B C35B 1.3900 . ?
C35B C34B 1.3900 . ?
C34B H34B 0.9500 . ?
C34B C33B 1.3900 . ?
C33B O1_6 1.337(9) . ?
C42B C43B 1.3900 . ?
C42B C50B 1.3900 . ?
C43B H43B 0.9500 . ?
C43B C44B 1.3900 . ?
C44B H44B 0.9500 . ?
C44B C45B 1.3900 . ?
C45B H45B 0.9500 . ?
C45B C46B 1.3900 . ?
C46B C50B 1.3900 . ?
C46B C47B 1.3900 . ?
C50B N6B 1.3900 . ?
N6B C49B 1.3900 . ?
C49B C48B 1.3900 . ?
C48B H48B 0.9500 . ?
C48B C47B 1.3900 . ?
C47B O1_7 1.390(11) . ?
C13C H13D 0.9900 . ?
C13C H13E 0.9900 . ?
C13F H13I 0.9900 . ?
C13F H13J 0.9900 . ?
C1D C2D 1.3900 . ?
C1D C9D 1.3900 . ?
C2D H2D 0.9500 . ?
C2D C3D 1.3900 . ?
C3D H3DA 0.9500 . ?
C3D C4D 1.3900 . ?
C4D H4DA 0.9500 . ?
C4D C5D 1.3900 . ?
C5D C9D 1.3900 . ?
C5D C6D 1.3900 . ?
C9D N2D 1.3900 . ?
N2D C8D 1.3900 . ?
C8D C7D 1.3900 . ?
C8D C1F 1.365(16) . ?
C7D H7D 0.9500 . ?
C7D C6D 1.3900 . ?
C6D O1_8 1.431(12) . ?
N2S C3S 1.212(18) . ?
N3S C6S 1.25(2) . ?
C6S C5S 1.381(2) . ?
C3S C4S 1.29(2) . ?
C7S C8S 1.35(3) . ?
C1S C2S 1.33(2) . ?
C8S N4S 1.18(2) . ?
C2S N1S 1.28(3) . ?
O1_1 C1_1 1.4074(11) . ?
C1_1 C2_1 1.5031(10) . ?
C2_1 C4_1 1.5100(10) . ?
C2_1 C3_1 1.5102(11) . ?
O1_2 C1_2 1.4071(11) . ?
C1_2 C2_2 1.5032(11) . ?
C2_2 C3_2 1.5101(10) . ?
C2_2 C4_2 1.5101(11) . ?
O1_3 C1_3 1.4073(10) . ?
C1_3 C2_3 1.5031(11) . ?
C2_3 C4_3 1.5099(10) . ?
C2_3 C3_3 1.5100(11) . ?
O1_4 C1_4 1.4072(11) . ?
C1_4 C2_4 1.5032(11) . ?
C2_4 C4_4 1.5100(11) . ?
C2_4 C3_4 1.5100(11) . ?
O1_5 C1_5 1.4071(11) . ?
C1_5 C2_5 1.5032(10) . ?
C2_5 C4_5 1.5101(11) . ?
C2_5 C3_5 1.5103(11) . ?
O1_6 C1_6 1.4075(10) . ?
C1_6 C2_6 1.5029(10) . ?
C2_6 C4_6 1.5099(10) . ?
C2_6 C3_6 1.5100(10) . ?
O1_7 C1_7 1.4073(10) . ?
C1_7 C2_7 1.5032(11) . ?
C2_7 C4_7 1.5101(11) . ?
C2_7 C3_7 1.5100(10) . ?
O1_8 C1_8 1.4072(11) . ?
C1_8 C2_8 1.5033(10) . ?
C2_8 C3_8 1.5100(10) . ?
C2_8 C4_8 1.5101(11) . ?
O1_9 C1_9 1.4070(10) . ?
C1_9 C2_9 1.5032(11) . ?
C2_9 C3_9 1.5101(11) . ?
C2_9 C4_9 1.5101(10) . ?
O1_10 C1_10 1.4072(11) . ?
C1_10 C2_10 1.5032(10) . ?
C2_10 C4_10 1.5100(10) . ?
C2_10 C3_10 1.5100(11) . ?
O1_11 C1_11 1.4070(10) . ?
C1_11 C2_11 1.5031(10) . ?
O1_12 C1_12 1.4072(11) . ?
C1_12 C2_12 1.5033(10) . ?
C2_12 C4_12 1.5100(10) . ?
C2_12 C3_12 1.5101(11) . ?
O1_13 C1_13 1.4074(10) . ?
C1_13 C2_13 1.5031(10) . ?
C2_13 C4_13 1.5102(10) . ?
C2_13 C3_13 1.5101(11) . ?
O1_14 C1_14 1.4070(11) . ?
C1_14 C2_14 1.5030(11) . ?
C2_14 C3_14 1.55(3) . ?

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
C0BO Se01 C3E 101.4(4) . . ?
C6B Se1A C100 101.1(5) . . ?
C15B O1B H1B 109.5 . . ?
C56A O5A H5A 109.5 . . ?
C10F O8F C11F 117.5(6) . . ?
H1WA O1W H1WB 133.4 . . ?
C15E O1E H1E 109.5 . . ?
C39D O4D H4D 109.5 . . ?
C39A O4A H4A 109.5 . . ?
H4WA O4W H4WB 98.4 . . ?
C10C O8C C11C 113.8(7) . . ?
C19F N12F H12F 118.6 . . ?
C19F N12F C20F 122.9(8) . . ?
C20F N12F H12F 118.6 . . ?
C12C O9C C13C 112.1(7) . . ?
C19C N12C H12C 118.2 . . ?
C19C N12C C20C 123.6(8) . . ?
C20C N12C H12C 118.2 . . ?
C28E N11F H11F 115.3 . . ?
C18F N11F H11F 115.3 . . ?
C18F N11F C28E 129.3(8) . . ?
C56D O5D H5D 109.5 . . ?
C2C N2C H2C 116.6 . . ?
C2C N2C C19A 126.7(7) . . ?
C19A N2C H2C 116.6 . . ?
C15A O3A H3A 109.5 . . ?
C12F O9F C13F 115.1(8) . . ?
C6F N5F H5F 116.7 . . ?
C6F N5F C42D 126.6(7) . . ?
C42D N5F H5F 116.7 . . ?
C17F N10F H10F 115.4 . . ?
C17F N10F C19E 129.1(8) . . ?
C19E N10F H10F 115.4 . . ?
C4F N4F H4F 121.5 . . ?
C4F N4F C5F 117.0(8) . . ?
C5F N4F H4F 121.5 . . ?
C4C N4C H4C 118.0 . . ?
C4C N4C C5C 124.0(8) . . ?
C5C N4C H4C 118.0 . . ?
C8E N8F H8F 115.0 . . ?
C15F N8F H8F 115.0 . . ?
C15F N8F C8E 130.1(8) . . ?
O2A N1A O1A 121.3(10) . . ?
O2A N1A C1A 123.3(10) . . ?
O1A N1A C1A 112.2(10) . . ?
C9F N7F H7F 117.7 . . ?
C8F N7F H7F 117.7 . . ?
C8F N7F C9F 124.6(8) . . ?
C6C N5C H5C 114.4 . . ?
C6C N5C C42A 131.2(9) . . ?
C42A N5C H5C 114.4 . . ?
C17C N10C H10C 113.9 . . ?
C19B N10C H10C 113.9 . . ?
C19B N10C C17C 132.3(8) . . ?
C60E O5E C61E 119.5(11) . . ?
C7F N6F H6F 115.3 . . ?
C7F N6F C51D 129.4(9) . . ?
C51D N6F H6F 115.3 . . ?
C51E N14F H14F 111.6 . . ?
C22F N14F H14F 111.6 . . ?
C22F N14F C51E 136.8(8) . . ?
C16F N9F H9F 116.7 . . ?
C16F N9F C10E 126.7(8) . . ?
C10E N9F H9F 116.7 . . ?
C51A N6C H6C 113.1 . . ?
C7C N6C H6C 113.1 . . ?
C7C N6C C51A 133.8(8) . . ?
C1C N1C H1C 115.6 . . ?
C10A N1C H1C 115.6 . . ?
C10A N1C C1C 128.7(7) . . ?
C8C N7C H7C 118.4 . . ?
C8C N7C C9C 123.2(8) . . ?
C9C N7C H7C 118.4 . . ?
O4C C4C C35A 114.9(10) . . ?
N4C C4C O4C 126.4(8) . . ?
N4C C4C C35A 118.7(11) . . ?
C18C N11C H11C 115.0 . . ?
C18C N11C C28B 130.0(8) . . ?
C28B N11C H11C 115.0 . . ?
O5F C6F N5F 124.8(8) . . ?
O5F C6F C41D 117.7(10) . . ?
N5F C6F C41D 117.4(9) . . ?
O4F C4F N4F 120.5(10) . . ?
O4F C4F C35D 121.4(9) . . ?
N4F C4F C35D 118.0(10) . . ?
O11F C16F N9F 123.6(10) . . ?
O11F C16F C1E 121.9(10) . . ?
N9F C16F C1E 114.5(11) . . ?
C16C N9C H9C 115.0 . . ?
C10B N9C H9C 115.0 . . ?
C10B N9C C16C 129.9(8) . . ?
O14F C19F N12F 123.2(9) . . ?
O14F C19F C35E 121.6(10) . . ?
N12F C19F C35E 115.2(9) . . ?
O12C C17C N10C 123.5(9) . . ?
O12C C17C C17B 119.5(8) . . ?
N10C C17C C17B 116.9(9) . . ?
C28A N3C H3C 114.1 . . ?
C3C N3C H3C 114.1 . . ?
C3C N3C C28A 131.9(10) . . ?
O2C C2C N2C 126.4(8) . . ?
O2C C2C C17A 118.3(10) . . ?
N2C C2C C17A 115.3(10) . . ?
C52E C51E N14F 114.3(9) . . ?
C52E C51E C59E 119.1(8) . . ?
C59E C51E N14F 126.5(9) . . ?
C51E C52E H52E 119.4 . . ?
C51E C52E C53E 121.3(8) . . ?
C53E C52E H52E 119.4 . . ?
C52E C53E H53E 120.5 . . ?
C54E C53E C52E 119.0(8) . . ?
C54E C53E H53E 120.5 . . ?
C53E C54E H54E 119.2 . . ?
C55E C54E C53E 121.7(8) . . ?
C55E C54E H54E 119.2 . . ?
C54E C55E C59E 119.4(9) . . ?
C54E C55E C56E 120.5(8) . . ?
C59E C55E C56E 120.1(9) . . ?
C51E C59E C55E 119.4(9) . . ?
N7E C59E C51E 123.2(9) . . ?
N7E C59E C55E 117.4(9) . . ?
C59E N7E H7E 118.2 . . ?
C58E N7E C59E 123.6(7) . . ?
C58E N7E H7E 118.2 . . ?
N7E C58E C57E 120.7(8) . . ?
N7E C58E C60E 117.7(10) . . ?
C57E C58E C60E 121.6(10) . . ?
C58E C57E H57E 120.0 . . ?
C58E C57E C56E 120.1(9) . . ?
C56E C57E H57E 120.0 . . ?
O3E C56E C55E 120.7(8) . . ?
O3E C56E C57E 121.1(9) . . ?
C57E C56E C55E 118.2(9) . . ?
O16F C22F N14F 125.6(8) . . ?
O16F C22F C49E 120.0(10) . . ?
N14F C22F C49E 114.3(10) . . ?
C15C N8C H8C 114.8 . . ?
C15C N8C C1B 130.3(9) . . ?
C1B N8C H8C 114.8 . . ?
C21F N13F H13F 114.1 . . ?
C21F N13F C42E 131.7(9) . . ?
C42E N13F H13F 114.1 . . ?
O14C C19C N12C 126.9(9) . . ?
O14C C19C C35B 115.9(11) . . ?
N12C C19C C35B 117.0(10) . . ?
O7C C8C N7C 122.6(9) . . ?
O7C C8C C58A 120.0(8) . . ?
N7C C8C C58A 117.3(9) . . ?
N6A C37A C38A 120.0 . . ?
N6A C37A C5C 117.2(6) . . ?
C38A C37A C5C 122.8(6) . . ?
C41A N6A C37A 120.0 . . ?
N6A C41A C6C 115.9(8) . . ?
C40A C41A N6A 120.0 . . ?
C40A C41A C6C 124.1(8) . . ?
C41A C40A H40A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
O4A C39A C40A 116.5(6) . . ?
O4A C39A C38A 123.5(6) . . ?
C38A C39A C40A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
N4C C5C C37A 109.5(7) . . ?
N4C C5C H5CA 109.8 . . ?
N4C C5C H5CB 109.8 . . ?
C37A C5C H5CA 109.8 . . ?
C37A C5C H5CB 109.8 . . ?
H5CA C5C H5CB 108.2 . . ?
C10D N1F H1F 113.8 . . ?
C1F N1F H1F 113.8 . . ?
C1F N1F C10D 132.4(10) . . ?
O5C C6C N5C 121.9(10) . . ?
O5C C6C C41A 120.5(11) . . ?
N5C C6C C41A 117.7(10) . . ?
C7E C8E N8F 122.4(5) . . ?
C7E C8E C9E 120.0 . . ?
C9E C8E N8F 115.6(5) . . ?
C8E C7E H7EA 120.0 . . ?
C8E C7E C6E 120.0 . . ?
C6E C7E H7EA 120.0 . . ?
C7E C6E H6E 120.0 . . ?
C5E C6E C7E 120.0 . . ?
C5E C6E H6E 120.0 . . ?
C6E C5E H5E 120.0 . . ?
C6E C5E C4E 120.0 . . ?
C4E C5E H5E 120.0 . . ?
C9E C4E C5E 120.0 . . ?
C4E C9E C8E 120.0 . . ?
C4E C9E N1E 120.0 . . ?
N1E C9E C8E 120.0 . . ?
C1E N1E C9E 120.0 . . ?
N1E C1E C16F 117.9(7) . . ?
N1E C1E C2E 120.0 . . ?
C2E C1E C16F 122.0(7) . . ?
C1E C2E H2E 120.0 . . ?
C1E C2E C3E 120.0 . . ?
C3E C2E H2E 120.0 . . ?
C4E C3E Se01 121.9(3) . . ?
C2E C3E Se01 117.6(3) . . ?
C2E C3E C4E 120.0 . . ?
O11C C16C N9C 121.7(10) . . ?
O11C C16C C8B 122.6(10) . . ?
C8B C16C N9C 115.6(11) . . ?
C39B O2B H2B 109.5 . . ?
C29E C28E N11F 126.3(4) . . ?
C29E C28E C36E 120.0 . . ?
C36E C28E N11F 112.7(4) . . ?
C28E C29E H29E 120.0 . . ?
C30E C29E C28E 120.0 . . ?
C30E C29E H29E 120.0 . . ?
C29E C30E H30E 120.0 . . ?
C29E C30E C31E 120.0 . . ?
C31E C30E H30E 120.0 . . ?
C30E C31E H31E 120.0 . . ?
C32E C31E C30E 120.0 . . ?
C32E C31E H31E 120.0 . . ?
C31E C32E C36E 120.0 . . ?
C32E C36E C28E 120.0 . . ?
N4E C36E C28E 120.0 . . ?
N4E C36E C32E 120.0 . . ?
C35E N4E C36E 120.0 . . ?
N4E C35E C19F 115.0(6) . . ?
N4E C35E C34E 120.0 . . ?
C34E C35E C19F 124.7(6) . . ?
C35E C34E H34E 120.0 . . ?
C35E C34E C33E 120.0 . . ?
C33E C34E H34E 120.0 . . ?
C34E C33E C32E 120.0 . . ?
O1_13 C33E C32E 120.6(4) . . ?
O1_13 C33E C34E 119.0(4) . . ?
C52A C51A N6C 125.8(4) . . ?
C52A C51A C59A 120.0 . . ?
C59A C51A N6C 114.2(4) . . ?
C51A C52A H52A 120.0 . . ?
C51A C52A C53A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C54A C53A C52A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C59A C55A C54A 120.0 . . ?
C55A C59A C51A 120.0 . . ?
C55A C59A N8A 120.0 . . ?
N8A C59A C51A 120.0 . . ?
C58A N8A C59A 120.0 . . ?
N8A C58A C8C 115.4(5) . . ?
N8A C58A C57A 120.0 . . ?
C57A C58A C8C 124.3(5) . . ?
C58A C57A H57A 120.0 . . ?
C58A C57A C56A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
O5A C56A C55A 120.3(3) . . ?
O5A C56A C57A 119.3(3) . . ?
C57A C56A C55A 120.0 . . ?
C43D C42D N5F 118.7(5) . . ?
C43D C42D C50D 120.0 . . ?
C50D C42D N5F 121.2(5) . . ?
C42D C43D H43D 120.0 . . ?
C42D C43D C44D 120.0 . . ?
C44D C43D H43D 120.0 . . ?
C43D C44D H44D 120.0 . . ?
C45D C44D C43D 120.0 . . ?
C45D C44D H44D 120.0 . . ?
C44D C45D H45D 120.0 . . ?
C44D C45D C46D 120.0 . . ?
C46D C45D H45D 120.0 . . ?
C45D C46D C50D 120.0 . . ?
C46D C50D C42D 120.0 . . ?
N7D C50D C42D 120.0 . . ?
N7D C50D C46D 120.0 . . ?
C49D N7D C50D 120.0 . . ?
N7D C49D C48D 120.0 . . ?
N7D C49D C7F 117.7(7) . . ?
C48D C49D C7F 122.1(7) . . ?
C49D C48D H48D 120.0 . . ?
C47D C48D C49D 120.0 . . ?
C47D C48D H48D 120.0 . . ?
C48D C47D C46D 120.0 . . ?
O1_11 C47D C46D 116.5(6) . . ?
O1_11 C47D C48D 123.2(6) . . ?
C3F N3F H3F 115.3 . . ?
C3F N3F C28D 129.4(10) . . ?
C28D N3F H3F 115.3 . . ?
N10C C19B C20B 125.8(4) . . ?
N10C C19B C27B 113.7(4) . . ?
C20B C19B C27B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C19B C20B C21B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C20B C21B C22B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C22B C23B C27B 120.0 . . ?
C23B C27B C19B 120.0 . . ?
C23B C27B N3B 120.0 . . ?
N3B C27B C19B 120.0 . . ?
C27B N3B C26B 120.0 . . ?
N3B C26B C18C 116.8(7) . . ?
C25B C26B N3B 120.0 . . ?
C25B C26B C18C 123.1(7) . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B C26B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C25B C24B C23B 120.0 . . ?
O1_5 C24B C23B 116.6(5) . . ?
O1_5 C24B C25B 123.1(5) . . ?
O2D N1D C1D 116.7(10) . . ?
O1D N1D O2D 113.8(13) . . ?
O1D N1D C1D 129.5(12) . . ?
C11E C10E N9F 127.5(4) . . ?
C11E C10E C18E 120.0 . . ?
C18E C10E N9F 112.4(4) . . ?
C10E C11E H11G 120.0 . . ?
C10E C11E C12E 120.0 . . ?
C12E C11E H11G 120.0 . . ?
C11E C12E H12G 120.0 . . ?
C13E C12E C11E 120.0 . . ?
C13E C12E H12G 120.0 . . ?
C12E C13E H13G 120.0 . . ?
C12E C13E C14E 120.0 . . ?
C14E C13E H13G 120.0 . . ?
C18E C14E C13E 120.0 . . ?
C14E C18E C10E 120.0 . . ?
N2E C18E C10E 120.0 . . ?
N2E C18E C14E 120.0 . . ?
C18E N2E C17E 120.0 . . ?
N2E C17E C16E 120.0 . . ?
N2E C17E C17F 115.6(5) . . ?
C16E C17E C17F 124.4(5) . . ?
C17E C16E H16E 120.0 . . ?
C17E C16E C15E 120.0 . . ?
C15E C16E H16E 120.0 . . ?
C14E C15E O1E 126.8(4) . . ?
C16E C15E O1E 113.2(4) . . ?
C16E C15E C14E 120.0 . . ?
C22C N14C H14C 115.9 . . ?
C22C N14C C51B 128.2(10) . . ?
C51B N14C H14C 115.9 . . ?
O12F C17F N10F 125.3(9) . . ?
O12F C17F C17E 120.7(8) . . ?
N10F C17F C17E 113.9(9) . . ?
N12F C20F H20E 109.6 . . ?
N12F C20F H20F 109.6 . . ?
N12F C20F C37E 110.4(8) . . ?
H20E C20F H20F 108.1 . . ?
C37E C20F H20E 109.6 . . ?
C37E C20F H20F 109.6 . . ?
O8F C10F H10D 109.9 . . ?
O8F C10F H10E 109.9 . . ?
O8F C10F C9F 108.9(7) . . ?
H10D C10F H10E 108.3 . . ?
C9F C10F H10D 109.9 . . ?
C9F C10F H10E 109.9 . . ?
N11F C18F C26E 116.5(10) . . ?
O13F C18F N11F 127.6(10) . . ?
O13F C18F C26E 115.8(10) . . ?
H2WA O2W H2WB 107.6 . . ?
N8F C15F C14F 116.8(10) . . ?
O10F C15F N8F 123.5(10) . . ?
O10F C15F C14F 119.7(11) . . ?
N6D C41D C6F 120.2(7) . . ?
N6D C41D C40D 120.0 . . ?
C40D C41D C6F 119.8(7) . . ?
C37D N6D C41D 120.0 . . ?
N6D C37D C38D 120.0 . . ?
N6D C37D C5F 118.7(6) . . ?
C38D C37D C5F 121.1(6) . . ?
C37D C38D H38D 120.0 . . ?
C39D C38D C37D 120.0 . . ?
C39D C38D H38D 120.0 . . ?
O4D C39D C38D 116.9(6) . . ?
O4D C39D C40D 122.9(6) . . ?
C38D C39D C40D 120.0 . . ?
C41D C40D H40D 120.0 . . ?
C39D C40D C41D 120.0 . . ?
C39D C40D H40D 120.0 . . ?
C43A C42A N5C 124.4(5) . . ?
C43A C42A C50A 120.0 . . ?
C50A C42A N5C 115.3(5) . . ?
C42A C43A H43A 120.0 . . ?
C44A C43A C42A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C43A C44A C45A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C45A C46A C50A 120.0 . . ?
C46A C50A C42A 120.0 . . ?
N7A C50A C42A 120.0 . . ?
N7A C50A C46A 120.0 . . ?
C49A N7A C50A 120.0 . . ?
N7A C49A C48A 120.0 . . ?
N7A C49A C7C 115.2(6) . . ?
C48A C49A C7C 124.6(6) . . ?
C49A C48A H48A 120.0 . . ?
C47A C48A C49A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
O1_4 C47A C46A 121.0(7) . . ?
O1_4 C47A C48A 118.9(7) . . ?
C20A C19A N2C 126.1(4) . . ?
C20A C19A C27A 120.0 . . ?
C27A C19A N2C 113.7(5) . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C27A C23A C22A 120.0 . . ?
C23A C27A C19A 120.0 . . ?
N4A C27A C19A 120.0 . . ?
N4A C27A C23A 120.0 . . ?
C27A N4A C26A 120.0 . . ?
N4A C26A C25A 120.0 . . ?
N4A C26A C3C 113.9(7) . . ?
C25A C26A C3C 125.7(7) . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
O1_2 C24A C23A 119.7(6) . . ?
O1_2 C24A C25A 120.3(6) . . ?
O5E C60E C58E 113.5(12) . . ?
O4E C60E O5E 125.5(12) . . ?
O4E C60E C58E 120.8(11) . . ?
C11B C10B N9C 125.8(4) . . ?
C11B C10B C18B 120.0 . . ?
C18B C10B N9C 114.0(4) . . ?
C10B C11B H11B 120.0 . . ?
C12B C11B C10B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C13B C14B C18B 120.0 . . ?
C14B C18B C10B 120.0 . . ?
N2B C18B C10B 120.0 . . ?
N2B C18B C14B 120.0 . . ?
C18B N2B C17B 120.0 . . ?
N2B C17B C17C 115.2(5) . . ?
N2B C17B C16B 120.0 . . ?
C16B C17B C17C 124.4(5) . . ?
C17B C16B H16B 120.0 . . ?
C15B C16B C17B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
O1B C15B C14B 119.2(4) . . ?
O1B C15B C16B 120.8(4) . . ?
C16B C15B C14B 120.0 . . ?
C20E C19E N10F 125.6(4) . . ?
C20E C19E C27E 120.0 . . ?
C27E C19E N10F 114.1(4) . . ?
C19E C20E H20G 120.0 . . ?
C19E C20E C21E 120.0 . . ?
C21E C20E H20G 120.0 . . ?
C20E C21E H21E 120.0 . . ?
C22E C21E C20E 120.0 . . ?
C22E C21E H21E 120.0 . . ?
C21E C22E H22E 120.0 . . ?
C21E C22E C23E 120.0 . . ?
C23E C22E H22E 120.0 . . ?
C27E C23E C22E 120.0 . . ?
C23E C27E C19E 120.0 . . ?
C23E C27E N3E 120.0 . . ?
N3E C27E C19E 120.0 . . ?
C27E N3E C26E 120.0 . . ?
N3E C26E C18F 113.9(6) . . ?
C25E C26E C18F 126.1(6) . . ?
C25E C26E N3E 120.0 . . ?
C26E C25E H25E 120.0 . . ?
C26E C25E C24E 120.0 . . ?
C24E C25E H25E 120.0 . . ?
C25E C24E C23E 120.0 . . ?
O1_12 C24E C23E 117.1(5) . . ?
O1_12 C24E C25E 122.9(5) . . ?
N4F C5F C37D 115.9(7) . . ?
N4F C5F H5FA 108.3 . . ?
N4F C5F H5FB 108.3 . . ?
C37D C5F H5FA 108.3 . . ?
C37D C5F H5FB 108.3 . . ?
H5FA C5F H5FB 107.4 . . ?
C19D N2F H2F 114.0 . . ?
C2F N2F H2F 114.0 . . ?
C2F N2F C19D 132.1(11) . . ?
C29A C28A N3C 124.7(6) . . ?
C29A C28A C36A 120.0 . . ?
C36A C28A N3C 114.7(6) . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C31A C32A C36A 120.0 . . ?
C32A C36A C28A 120.0 . . ?
C32A C36A N5A 120.0 . . ?
N5A C36A C28A 120.0 . . ?
C35A N5A C36A 120.0 . . ?
N5A C35A C4C 110.8(7) . . ?
N5A C35A C34A 120.0 . . ?
C34A C35A C4C 128.1(7) . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
O1_3 C33A C32A 121.2(6) . . ?
O1_3 C33A C34A 118.8(6) . . ?
C21C N13C H13C 115.8 . . ?
C21C N13C C42B 128.3(9) . . ?
C42B N13C H13C 115.8 . . ?
O6C C7C N6C 121.0(12) . . ?
O6C C7C C49A 122.1(10) . . ?
N6C C7C C49A 116.9(10) . . ?
O8C C10C H10A 110.4 . . ?
O8C C10C H10B 110.4 . . ?
O8C C10C C9C 106.6(7) . . ?
H10A C10C H10B 108.6 . . ?
C9C C10C H10A 110.4 . . ?
C9C C10C H10B 110.4 . . ?
O1C C1C N1C 123.5(10) . . ?
O1C C1C C8A 118.2(9) . . ?
N1C C1C C8A 118.2(9) . . ?
O10C C15C N8C 124.3(11) . . ?
O10C C15C C14C 117.2(12) . . ?
N8C C15C C14C 118.0(11) . . ?
C2A C1A N1A 115.6(6) . . ?
C2A C1A C9A 120.0 . . ?
C9A C1A N1A 122.5(6) . . ?
C1A C2A H2A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3AA 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3AA 120.0 . . ?
C3A C4A H4AA 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C5A C4A H4AA 120.0 . . ?
C9A C5A C4A 120.0 . . ?
C5A C9A C1A 120.0 . . ?
N2A C9A C1A 120.0 . . ?
N2A C9A C5A 120.0 . . ?
C9A N2A C8A 120.0 . . ?
N2A C8A C1C 117.5(6) . . ?
N2A C8A C7A 120.0 . . ?
C7A C8A C1C 122.4(6) . . ?
C8A C7A H7A 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C7A C6A C5A 120.0 . . ?
O1_1 C6A C5A 118.7(5) . . ?
O1_1 C6A C7A 121.3(5) . . ?
H3WA O3W H3WB 102.6 . . ?
N6F C7F C49D 119.1(10) . . ?
O6F C7F N6F 122.6(11) . . ?
O6F C7F C49D 118.0(12) . . ?
O15C C21C N13C 127.4(11) . . ?
O15C C21C C41B 118.7(14) . . ?
N13C C21C C41B 113.9(13) . . ?
C56B O3B H3B 109.5 . . ?
N7F C9F C10F 110.2(7) . . ?
N7F C9F H9FA 109.6 . . ?
N7F C9F H9FB 109.6 . . ?
C10F C9F H9FA 109.6 . . ?
C10F C9F H9FB 109.6 . . ?
H9FA C9F H9FB 108.1 . . ?
O8F C11F H11H 110.0 . . ?
O8F C11F H11I 110.0 . . ?
O8F C11F C12F 108.4(7) . . ?
H11H C11F H11I 108.4 . . ?
C12F C11F H11H 110.0 . . ?
C12F C11F H11I 110.0 . . ?
N14C C22C C49B 120.4(13) . . ?
O16C C22C N14C 122.9(12) . . ?
O16C C22C C49B 116.6(15) . . ?
N14C C51B C52B 126.2(6) . . ?
N14C C51B C59B 113.7(6) . . ?
C52B C51B C59B 120.0 . . ?
C51B C52B H52B 120.0 . . ?
C51B C52B C53B 120.0 . . ?
C53B C52B H52B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C54B C53B C52B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C2 C54B C53B 120.0 . . ?
C2 C54B H54B 120.0 . . ?
C54B C2 C59B 120.0 . . ?
C2 C59B C51B 120.0 . . ?
N7B C59B C51B 120.0 . . ?
N7B C59B C2 120.0 . . ?
C59B N7B C58B 120.0 . . ?
C57B C58B N7B 120.0 . . ?
C60B C58B N7B 115.5(9) . . ?
C60B C58B C57B 124.5(9) . . ?
C58B C57B H57B 120.0 . . ?
C58B C57B C56B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
O3B C56B C2 125.6(6) . . ?
O3B C56B C57B 114.2(6) . . ?
C57B C56B C2 120.0 . . ?
C40B C39B O2B 119.7(8) . . ?
C40B C39B C38B 120.0 . . ?
C38B C39B O2B 120.2(8) . . ?
C39B C40B H40B 120.0 . . ?
C41B C40B C39B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C40B C41B C21C 122.2(10) . . ?
C40B C41B N5B 120.0 . . ?
N5B C41B C21C 117.7(10) . . ?
C37B N5B C41B 120.0 . . ?
N5B C37B C38B 120.0 . . ?
N5B C37B C20C 116.7(8) . . ?
C38B C37B C20C 123.2(8) . . ?
C39B C38B H38B 120.0 . . ?
C37B C38B C39B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C15D O3D H3D 109.5 . . ?
N11C C18C C26B 113.3(11) . . ?
O13C C18C N11C 124.8(10) . . ?
O13C C18C C26B 121.8(10) . . ?
C60B O4B C61B 121.4(15) . . ?
N3F C3F C26D 121.3(12) . . ?
O3F C3F N3F 123.7(15) . . ?
O3F C3F C26D 114.7(13) . . ?
N7C C9C C10C 111.9(8) . . ?
N7C C9C H9CA 109.2 . . ?
N7C C9C H9CB 109.2 . . ?
C10C C9C H9CA 109.2 . . ?
C10C C9C H9CB 109.2 . . ?
H9CA C9C H9CB 107.9 . . ?
O9F C12F C11F 108.9(7) . . ?
O9F C12F H12H 109.9 . . ?
O9F C12F H12I 109.9 . . ?
C11F C12F H12H 109.9 . . ?
C11F C12F H12I 109.9 . . ?
H12H C12F H12I 108.3 . . ?
C11D C10D N1F 123.4(6) . . ?
C11D C10D C18D 120.0 . . ?
C18D C10D N1F 116.0(6) . . ?
C10D C11D H11J 120.0 . . ?
C10D C11D C12D 120.0 . . ?
C12D C11D H11J 120.0 . . ?
C11D C12D H12J 120.0 . . ?
C13D C12D C11D 120.0 . . ?
C13D C12D H12J 120.0 . . ?
C12D C13D H13H 120.0 . . ?
C12D C13D C14D 120.0 . . ?
C14D C13D H13H 120.0 . . ?
C13D C14D C18D 120.0 . . ?
C14D C18D C10D 120.0 . . ?
N3D C18D C10D 120.0 . . ?
N3D C18D C14D 120.0 . . ?
C17D N3D C18D 120.0 . . ?
N3D C17D C2F 115.1(8) . . ?
C16D C17D N3D 120.0 . . ?
C16D C17D C2F 124.5(8) . . ?
C17D C16D H16D 120.0 . . ?
C17D C16D C15D 120.0 . . ?
C15D C16D H16D 120.0 . . ?
C14D C15D O3D 120.6(6) . . ?
C16D C15D O3D 119.4(6) . . ?
C16D C15D C14D 120.0 . . ?
N6F C51D C52D 126.9(5) . . ?
N6F C51D C59D 112.4(5) . . ?
C52D C51D C59D 120.0 . . ?
C51D C52D H52D 120.0 . . ?
C51D C52D C53D 120.0 . . ?
C53D C52D H52D 120.0 . . ?
C52D C53D H53D 120.0 . . ?
C54D C53D C52D 120.0 . . ?
C54D C53D H53D 120.0 . . ?
C53D C54D H54D 120.0 . . ?
C55D C54D C53D 120.0 . . ?
C55D C54D H54D 120.0 . . ?
C54D C55D C59D 120.0 . . ?
C55D C59D C51D 120.0 . . ?
N8D C59D C51D 120.0 . . ?
N8D C59D C55D 120.0 . . ?
C59D N8D C58D 120.0 . . ?
N8D C58D C8F 113.7(6) . . ?
C57D C58D N8D 120.0 . . ?
C57D C58D C8F 125.6(6) . . ?
C58D C57D H57D 120.0 . . ?
C56D C57D C58D 120.0 . . ?
C56D C57D H57D 120.0 . . ?
O5D C56D C55D 121.7(4) . . ?
O5D C56D C57D 118.1(4) . . ?
C57D C56D C55D 120.0 . . ?
N12C C20C H20C 109.6 . . ?
N12C C20C H20D 109.6 . . ?
C37B C20C N12C 110.5(9) . . ?
C37B C20C H20C 109.6 . . ?
C37B C20C H20D 109.6 . . ?
H20C C20C H20D 108.1 . . ?
N13F C21F C41E 118.7(12) . . ?
O15F C21F N13F 127.7(11) . . ?
O15F C21F C41E 113.6(13) . . ?
N1C C10A C11A 123.1(4) . . ?
N1C C10A C18A 116.8(4) . . ?
C11A C10A C18A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A C18A 120.0 . . ?
C14A C18A C10A 120.0 . . ?
C14A C18A N3A 120.0 . . ?
N3A C18A C10A 120.0 . . ?
C17A N3A C18A 120.0 . . ?
N3A C17A C2C 118.3(6) . . ?
N3A C17A C16A 120.0 . . ?
C16A C17A C2C 121.6(6) . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
O3A C15A C14A 118.8(3) . . ?
O3A C15A C16A 121.2(3) . . ?
C16A C15A C14A 120.0 . . ?
N3C C3C C26A 116.6(11) . . ?
O3C C3C N3C 124.6(14) . . ?
O3C C3C C26A 118.7(13) . . ?
C15C C14C H14A 108.6 . . ?
C15C C14C H14B 108.6 . . ?
H14A C14C H14B 107.6 . . ?
C13C C14C C15C 114.5(10) . . ?
C13C C14C H14A 108.6 . . ?
C13C C14C H14B 108.6 . . ?
N13F C42E C43E 124.0(6) . . ?
N13F C42E C50E 115.2(6) . . ?
C43E C42E C50E 120.0 . . ?
C42E C43E H43E 120.0 . . ?
C44E C43E C42E 120.0 . . ?
C44E C43E H43E 120.0 . . ?
C43E C44E H44E 120.0 . . ?
C45E C44E C43E 120.0 . . ?
C45E C44E H44E 120.0 . . ?
C44E C45E H45E 120.0 . . ?
C44E C45E C46E 120.0 . . ?
C46E C45E H45E 120.0 . . ?
C50E C46E C45E 120.0 . . ?
C46E C50E C42E 120.0 . . ?
N6E C50E C42E 120.0 . . ?
N6E C50E C46E 120.0 . . ?
C50E N6E C49E 120.0 . . ?
N6E C49E C22F 119.2(7) . . ?
C48E C49E C22F 120.4(7) . . ?
C48E C49E N6E 120.0 . . ?
C49E C48E H48E 120.0 . . ?
C47E C48E C49E 120.0 . . ?
C47E C48E H48E 120.0 . . ?
C46E C47E O1_14 120.9(6) . . ?
C48E C47E C46E 120.0 . . ?
C48E C47E O1_14 119.0(6) . . ?
H5WA O5W H5WB 109.6 . . ?
C2B C1B N8C 124.2(5) . . ?
C2B C1B C9B 120.0 . . ?
C9B C1B N8C 115.1(5) . . ?
C1B C2B H2BA 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C3B C2B H2BA 120.0 . . ?
C2B C3B H3BA 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3BA 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C9B C5B C4B 120.0 . . ?
C5B C9B C1B 120.0 . . ?
N1B C9B C1B 120.0 . . ?
N1B C9B C5B 120.0 . . ?
C8B N1B C9B 120.0 . . ?
N1B C8B C16C 118.2(6) . . ?
N1B C8B C7B 120.0 . . ?
C7B C8B C16C 121.6(6) . . ?
C8B C7B H7B 120.0 . . ?
C8B C7B C6B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C5B C6B Se1A 122.0(3) . . ?
C7B C6B Se1A 117.6(3) . . ?
C7B C6B C5B 120.0 . . ?
O9C C12C H12D 109.5 . . ?
O9C C12C H12E 109.5 . . ?
O9C C12C C11C 110.7(8) . . ?
H12D C12C H12E 108.1 . . ?
C11C C12C H12D 109.5 . . ?
C11C C12C H12E 109.5 . . ?
O8C C11C C12C 108.6(8) . . ?
O8C C11C H11D 110.0 . . ?
O8C C11C H11E 110.0 . . ?
C12C C11C H11D 110.0 . . ?
C12C C11C H11E 110.0 . . ?
H11D C11C H11E 108.4 . . ?
C29D C28D N3F 123.9(6) . . ?
C29D C28D C36D 120.0 . . ?
C36D C28D N3F 115.0(6) . . ?
C28D C29D H29D 120.0 . . ?
C30D C29D C28D 120.0 . . ?
C30D C29D H29D 120.0 . . ?
C29D C30D H30D 120.0 . . ?
C31D C30D C29D 120.0 . . ?
C31D C30D H30D 120.0 . . ?
C30D C31D H31D 120.0 . . ?
C32D C31D C30D 120.0 . . ?
C32D C31D H31D 120.0 . . ?
C31D C32D C36D 120.0 . . ?
C32D C36D C28D 120.0 . . ?
C32D C36D N5D 120.0 . . ?
N5D C36D C28D 120.0 . . ?
C36D N5D C35D 120.0 . . ?
N5D C35D C4F 118.9(6) . . ?
C34D C35D C4F 120.8(6) . . ?
C34D C35D N5D 120.0 . . ?
C35D C34D H34D 120.0 . . ?
C33D C34D C35D 120.0 . . ?
C33D C34D H34D 120.0 . . ?
C34D C33D C32D 120.0 . . ?
O1_10 C33D C32D 118.6(6) . . ?
O1_10 C33D C34D 121.4(6) . . ?
C20D C19D N2F 125.4(6) . . ?
C20D C19D C27D 120.0 . . ?
C27D C19D N2F 113.6(6) . . ?
C19D C20D H20H 120.0 . . ?
C19D C20D C21D 120.0 . . ?
C21D C20D H20H 120.0 . . ?
C20D C21D H21D 120.0 . . ?
C22D C21D C20D 120.0 . . ?
C22D C21D H21D 120.0 . . ?
C21D C22D H22D 120.0 . . ?
C21D C22D C23D 120.0 . . ?
C23D C22D H22D 120.0 . . ?
C27D C23D C22D 120.0 . . ?
C23D C27D C19D 120.0 . . ?
N4D C27D C19D 120.0 . . ?
N4D C27D C23D 120.0 . . ?
C27D N4D C26D 120.0 . . ?
N4D C26D C3F 113.8(8) . . ?
C25D C26D C3F 125.8(8) . . ?
C25D C26D N4D 120.0 . . ?
C26D C25D H25D 120.0 . . ?
C24D C25D C26D 120.0 . . ?
C24D C25D H25D 120.0 . . ?
C25D C24D C23D 120.0 . . ?
O1_9 C24D C23D 118.9(7) . . ?
O1_9 C24D C25D 120.7(7) . . ?
C15F C14F H14D 108.8 . . ?
C15F C14F H14E 108.8 . . ?
C15F C14F C13F 113.8(9) . . ?
H14D C14F H14E 107.7 . . ?
C13F C14F H14D 108.8 . . ?
C13F C14F H14E 108.8 . . ?
N5E C41E C21F 114.0(9) . . ?
N5E C41E C40E 120.0 . . ?
C40E C41E C21F 125.9(9) . . ?
C37E N5E C41E 120.0 . . ?
N5E C37E C20F 117.1(7) . . ?
N5E C37E C38E 120.0 . . ?
C38E C37E C20F 122.8(7) . . ?
C37E C38E H38E 120.0 . . ?
C37E C38E C39E 120.0 . . ?
C39E C38E H38E 120.0 . . ?
O2E C39E C38E 121.3(10) . . ?
O2E C39E C40E 118.7(10) . . ?
C40E C39E C38E 120.0 . . ?
C41E C40E H40E 120.0 . . ?
C39E C40E C41E 120.0 . . ?
C39E C40E H40E 120.0 . . ?
C29B C28B N11C 126.2(5) . . ?
C29B C28B C36B 120.0 . . ?
C36B C28B N11C 113.3(5) . . ?
C28B C29B H29B 120.0 . . ?
C30B C29B C28B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C29B C30B C31B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C32B C31B C30B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C36B C32B C31B 120.0 . . ?
C32B C36B C28B 120.0 . . ?
C32B C36B N4B 120.0 . . ?
N4B C36B C28B 120.0 . . ?
C35B N4B C36B 120.0 . . ?
N4B C35B C19C 115.9(7) . . ?
N4B C35B C34B 120.0 . . ?
C34B C35B C19C 123.8(7) . . ?
C35B C34B H34B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
O1_6 C33B C32B 120.4(5) . . ?
O1_6 C33B C34B 119.6(5) . . ?
C43B C42B N13C 124.6(6) . . ?
C43B C42B C50B 120.0 . . ?
C50B C42B N13C 114.4(6) . . ?
C42B C43B H43B 120.0 . . ?
C42B C43B C44B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C43B C44B C45B 120.0 . . ?
C45B C44B H44B 120.0 . . ?
C44B C45B H45B 120.0 . . ?
C46B C45B C44B 120.0 . . ?
C46B C45B H45B 120.0 . . ?
C45B C46B C50B 120.0 . . ?
C46B C50B C42B 120.0 . . ?
N6B C50B C42B 120.0 . . ?
N6B C50B C46B 120.0 . . ?
C50B N6B C49B 120.0 . . ?
N6B C49B C22C 115.5(9) . . ?
C48B C49B C22C 124.3(9) . . ?
C48B C49B N6B 120.0 . . ?
C49B C48B H48B 120.0 . . ?
C47B C48B C49B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C48B C47B C46B 120.0 . . ?
O1_7 C47B C46B 117.6(7) . . ?
O1_7 C47B C48B 122.3(7) . . ?
O9C C13C C14C 109.5(8) . . ?
O9C C13C H13D 109.8 . . ?
O9C C13C H13E 109.8 . . ?
C14C C13C H13D 109.8 . . ?
C14C C13C H13E 109.8 . . ?
H13D C13C H13E 108.2 . . ?
O9F C13F C14F 111.8(8) . . ?
O9F C13F H13I 109.3 . . ?
O9F C13F H13J 109.3 . . ?
C14F C13F H13I 109.3 . . ?
C14F C13F H13J 109.3 . . ?
H13I C13F H13J 107.9 . . ?
O4B C60B C58B 111.9(15) . . ?
O5B C60B C58B 121.9(16) . . ?
O5B C60B O4B 126.1(16) . . ?
O2F C2F N2F 120.8(13) . . ?
O2F C2F C17D 123.1(13) . . ?
N2F C2F C17D 116.1(13) . . ?
N1D C1D C2D 116.8(6) . . ?
N1D C1D C9D 122.9(6) . . ?
C2D C1D C9D 120.0 . . ?
C1D C2D H2D 120.0 . . ?
C1D C2D C3D 120.0 . . ?
C3D C2D H2D 120.0 . . ?
C2D C3D H3DA 120.0 . . ?
C4D C3D C2D 120.0 . . ?
C4D C3D H3DA 120.0 . . ?
C3D C4D H4DA 120.0 . . ?
C5D C4D C3D 120.0 . . ?
C5D C4D H4DA 120.0 . . ?
C4D C5D C9D 120.0 . . ?
C5D C9D C1D 120.0 . . ?
N2D C9D C1D 120.0 . . ?
N2D C9D C5D 120.0 . . ?
C9D N2D C8D 120.0 . . ?
C7D C8D N2D 120.0 . . ?
C8D C7D H7D 120.0 . . ?
C6D C7D C8D 120.0 . . ?
C6D C7D H7D 120.0 . . ?
C5D C6D O1_8 119.5(6) . . ?
C7D C6D C5D 120.0 . . ?
C7D C6D O1_8 119.6(6) . . ?
O1F C1F N1F 120.4(14) . . ?
O1F C1F C8D 121.5(13) . . ?
C8D C1F N1F 118.0(13) . . ?
N3S C6S C5S 171.5(17) . . ?
N2S C3S C4S 177(2) . . ?
N4S C8S C7S 174(3) . . ?
N1S C2S C1S 168(2) . . ?
O7F C8F N7F 124.9(9) . . ?
O7F C8F C58D 118.6(9) . . ?
N7F C8F C58D 116.5(10) . . ?
C6A O1_1 C1_1 119.6(6) . . ?
O1_1 C1_1 C2_1 112.5(6) . . ?
C1_1 C2_1 C4_1 110.8(8) . . ?
C1_1 C2_1 C3_1 111.9(7) . . ?
C3_1 C2_1 C4_1 112.3(7) . . ?
C24A O1_2 C1_2 122.4(10) . . ?
O1_2 C1_2 C2_2 114.8(9) . . ?
C1_2 C2_2 C3_2 115.6(17) . . ?
C1_2 C2_2 C4_2 112.2(12) . . ?
C3_2 C2_2 C4_2 112.4(11) . . ?
C33A O1_3 C1_3 124.2(9) . . ?
O1_3 C1_3 C2_3 113.3(10) . . ?
C1_3 C2_3 C4_3 117.4(15) . . ?
C1_3 C2_3 C3_3 108.7(14) . . ?
C3_3 C2_3 C4_3 112.0(11) . . ?
C47A O1_4 C1_4 123.3(10) . . ?
O1_4 C1_4 C2_4 114.8(9) . . ?
C1_4 C2_4 C4_4 102.8(14) . . ?
C1_4 C2_4 C3_4 113.4(13) . . ?
C3_4 C2_4 C4_4 113.3(11) . . ?
C24B O1_5 C1_5 120.9(7) . . ?
O1_5 C1_5 C2_5 112.2(7) . . ?
C1_5 C2_5 C4_5 108.7(11) . . ?
C1_5 C2_5 C3_5 110.1(10) . . ?
C3_5 C2_5 C4_5 110.0(9) . . ?
C33B O1_6 C1_6 122.7(7) . . ?
O1_6 C1_6 C2_6 113.8(7) . . ?
C1_6 C2_6 C4_6 110.4(8) . . ?
C1_6 C2_6 C3_6 101.9(10) . . ?
C4_6 C2_6 C3_6 113.5(9) . . ?
C47B O1_7 C1_7 120.9(9) . . ?
O1_7 C1_7 C2_7 113.7(9) . . ?
C1_7 C2_7 C4_7 106.7(12) . . ?
C1_7 C2_7 C3_7 108.8(11) . . ?
C3_7 C2_7 C4_7 113.2(9) . . ?
C1_8 O1_8 C6D 124.6(11) . . ?
O1_8 C1_8 C2_8 116.6(10) . . ?
C1_8 C2_8 C3_8 97.7(17) . . ?
C1_8 C2_8 C4_8 116.1(19) . . ?
C4_8 C2_8 C3_8 109.7(12) . . ?
C24D O1_9 C1_9 121.8(10) . . ?
O1_9 C1_9 C2_9 114.5(10) . . ?
C1_9 C2_9 C3_9 97.3(14) . . ?
C1_9 C2_9 C4_9 111.2(14) . . ?
C4_9 C2_9 C3_9 115.7(12) . . ?
C33D O1_10 C1_10 120.9(8) . . ?
O1_10 C1_10 C2_10 113.8(9) . . ?
C1_10 C2_10 C4_10 110.6(16) . . ?
C1_10 C2_10 C3_10 112.3(13) . . ?
C4_10 C2_10 C3_10 113.2(12) . . ?
C47D O1_11 C1_11 126.5(14) . . ?
O1_11 C1_11 C2_11 123(2) . . ?
C24E O1_12 C1_12 121.7(8) . . ?
O1_12 C1_12 C2_12 112.9(9) . . ?
C1_12 C2_12 C4_12 101.5(14) . . ?
C1_12 C2_12 C3_12 119.1(13) . . ?
C4_12 C2_12 C3_12 109.9(10) . . ?
C33E O1_13 C1_13 122.4(6) . . ?
O1_13 C1_13 C2_13 112.9(7) . . ?
C1_13 C2_13 C4_13 111.3(10) . . ?
C1_13 C2_13 C3_13 112.0(10) . . ?
C4_13 C2_13 C3_13 110.9(9) . . ?
C1_14 O1_14 C47E 119.1(10) . . ?
O1_14 C1_14 C2_14 103.6(17) . . ?
C1_14 C2_14 C3_14 106(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O14F C19F C35E N4E 177.6(6) . . . . ?
O14F C19F C35E C34E -8.9(10) . . . . ?
O4C C4C C35A N5A -170.9(5) . . . . ?
O4C C4C C35A C34A 21.3(9) . . . . ?
O8F C10F C9F N7F -59.8(8) . . . . ?
O8F C11F C12F O9F 65.9(9) . . . . ?
O4D C39D C40D C41D 175.4(5) . . . . ?
O12C C17C C17B N2B -163.8(5) . . . . ?
O12C C17C C17B C16B 22.9(9) . . . . ?
O4A C39A C38A C37A -179.0(5) . . . . ?
O7C C8C C58A N8A -156.8(6) . . . . ?
O7C C8C C58A C57A 17.6(9) . . . . ?
O4F C4F C35D N5D 177.0(6) . . . . ?
O4F C4F C35D C34D -9.9(9) . . . . ?
O11F C16F C1E N1E 166.7(7) . . . . ?
O11F C16F C1E C2E -16.4(11) . . . . ?
O14C C19C C35B N4B -171.7(5) . . . . ?
O14C C19C C35B C34B 15.5(8) . . . . ?
O16F C22F C49E N6E 171.3(7) . . . . ?
O16F C22F C49E C48E -16.1(10) . . . . ?
O2C C2C C17A N3A -174.6(5) . . . . ?
O2C C2C C17A C16A 8.8(9) . . . . ?
O8C C10C C9C N7C 169.6(7) . . . . ?
N12F C19F C35E N4E -0.9(8) . . . . ?
N12F C19F C35E C34E 172.6(5) . . . . ?
N12F C20F C37E N5E -30.0(8) . . . . ?
N12F C20F C37E C38E 150.6(5) . . . . ?
O5F C6F C41D N6D 175.9(6) . . . . ?
O5F C6F C41D C40D -4.3(9) . . . . ?
O9C C12C C11C O8C -77.1(9) . . . . ?
N12C C19C C35B N4B 4.6(8) . . . . ?
N12C C19C C35B C34B -168.3(5) . . . . ?
N11F C28E C29E C30E -167.8(5) . . . . ?
N11F C28E C36E C32E 169.4(4) . . . . ?
N11F C28E C36E N4E -10.6(4) . . . . ?
N11F C18F C26E N3E -15.4(9) . . . . ?
N11F C18F C26E C25E 164.6(6) . . . . ?
N2C C2C C17A N3A 6.6(8) . . . . ?
N2C C2C C17A C16A -170.1(5) . . . . ?
N2C C19A C20A C21A 175.2(5) . . . . ?
N2C C19A C27A C23A -175.8(4) . . . . ?
N2C C19A C27A N4A 4.2(4) . . . . ?
O1C C1C C8A N2A -174.1(6) . . . . ?
O1C C1C C8A C7A 9.4(10) . . . . ?
N5F C6F C41D N6D -6.9(8) . . . . ?
N5F C6F C41D C40D 172.9(5) . . . . ?
N5F C42D C43D C44D 178.7(5) . . . . ?
N5F C42D C50D C46D -178.6(5) . . . . ?
N5F C42D C50D N7D 1.4(5) . . . . ?
N10F C19E C20E C21E -174.1(5) . . . . ?
N10F C19E C27E C23E 174.7(4) . . . . ?
N10F C19E C27E N3E -5.3(4) . . . . ?
N4F C4F C35D N5D -4.3(8) . . . . ?
N4F C4F C35D C34D 168.8(5) . . . . ?
N4C C4C C35A N5A 8.6(8) . . . . ?
N4C C4C C35A C34A -159.2(6) . . . . ?
N8F C8E C7E C6E -163.5(5) . . . . ?
N8F C8E C9E C4E 164.6(5) . . . . ?
N8F C8E C9E N1E -15.4(5) . . . . ?
N8F C15F C14F C13F 171.3(8) . . . . ?
N1A C1A C2A C3A 164.9(5) . . . . ?
N1A C1A C9A C5A -163.8(5) . . . . ?
N1A C1A C9A N2A 16.2(5) . . . . ?
N5C C42A C43A C44A 173.7(5) . . . . ?
N5C C42A C50A C46A -174.3(5) . . . . ?
N5C C42A C50A N7A 5.7(5) . . . . ?
N10C C17C C17B N2B 20.0(7) . . . . ?
N10C C17C C17B C16B -153.4(5) . . . . ?
N10C C19B C20B C21B 171.8(5) . . . . ?
N10C C19B C27B C23B -172.8(5) . . . . ?
N10C C19B C27B N3B 7.2(5) . . . . ?
N6F C51D C52D C53D -169.7(5) . . . . ?
N6F C51D C59D C55D 171.1(5) . . . . ?
N6F C51D C59D N8D -8.9(5) . . . . ?
O11C C16C C8B N1B -169.3(8) . . . . ?
O11C C16C C8B C7B 15.8(12) . . . . ?
N14F C51E C52E C53E 179.4(7) . . . . ?
N14F C51E C59E C55E -179.8(7) . . . . ?
N14F C51E C59E N7E 0.1(12) . . . . ?
N14F C22F C49E N6E -5.1(8) . . . . ?
N14F C22F C49E C48E 167.5(5) . . . . ?
N9F C16F C1E N1E -11.3(8) . . . . ?
N9F C16F C1E C2E 165.7(5) . . . . ?
N9F C10E C11E C12E -176.5(4) . . . . ?
N9F C10E C18E C14E 177.0(4) . . . . ?
N9F C10E C18E N2E -3.0(4) . . . . ?
N6C C51A C52A C53A -179.1(5) . . . . ?
N6C C51A C59A C55A 179.2(4) . . . . ?
N6C C51A C59A N8A -0.8(4) . . . . ?
N1C C1C C8A N2A 4.5(9) . . . . ?
N1C C1C C8A C7A -172.0(5) . . . . ?
N1C C10A C11A C12A 176.7(5) . . . . ?
N1C C10A C18A C14A -176.9(5) . . . . ?
N1C C10A C18A N3A 3.1(5) . . . . ?
N7C C8C C58A N8A 24.8(8) . . . . ?
N7C C8C C58A C57A -160.8(5) . . . . ?
O13F C18F C26E N3E 167.4(6) . . . . ?
O13F C18F C26E C25E -12.6(10) . . . . ?
C4C N4C C5C C37A 180.0(7) . . . . ?
C4C C35A C34A C33A 166.8(6) . . . . ?
O10F C15F C14F C13F -10.6(13) . . . . ?
N11C C28B C29B C30B 171.4(5) . . . . ?
N11C C28B C36B C32B -172.5(5) . . . . ?
N11C C28B C36B N4B 7.5(5) . . . . ?
C6F N5F C42D C43D -24.3(8) . . . . ?
C6F N5F C42D C50D 154.4(6) . . . . ?
C6F C41D N6D C37D 179.8(5) . . . . ?
C6F C41D C40D C39D -179.8(5) . . . . ?
O10C C15C C14C C13C 14.3(12) . . . . ?
C4F N4F C5F C37D 177.7(7) . . . . ?
C4F C35D C34D C33D -173.0(5) . . . . ?
C16F N9F C10E C11E -11.9(9) . . . . ?
C16F N9F C10E C18E 171.3(6) . . . . ?
C16F C1E C2E C3E -176.9(5) . . . . ?
N9C C16C C8B N1B 8.6(9) . . . . ?
N9C C16C C8B C7B -166.3(5) . . . . ?
N9C C10B C11B C12B 173.4(5) . . . . ?
N9C C10B C18B C14B -174.1(4) . . . . ?
N9C C10B C18B N2B 5.9(4) . . . . ?
C19F N12F C20F C37E 177.0(7) . . . . ?
C19F C35E C34E C33E -173.2(5) . . . . ?
C17C N10C C19B C20B 6.1(10) . . . . ?
C17C N10C C19B C27B 178.4(7) . . . . ?
C17C C17B C16B C15B 173.1(5) . . . . ?
O2A N1A C1A C2A -164.9(10) . . . . ?
O2A N1A C1A C9A -0.4(13) . . . . ?
N3C C28A C29A C30A 170.9(5) . . . . ?
N3C C28A C36A C32A -171.8(5) . . . . ?
N3C C28A C36A N5A 8.2(5) . . . . ?
C2C N2C C19A C20A 15.3(9) . . . . ?
C2C N2C C19A C27A -169.2(6) . . . . ?
C2C C17A C16A C15A 176.6(5) . . . . ?
C51E N14F C22F O16F 5.1(16) . . . . ?
C51E N14F C22F C49E -178.7(8) . . . . ?
C51E C52E C53E C54E 1.3(11) . . . . ?
C51E C59E N7E C58E 179.0(7) . . . . ?
C52E C51E C59E C55E 2.0(11) . . . . ?
C52E C51E C59E N7E -178.1(7) . . . . ?
C52E C53E C54E C55E -0.3(11) . . . . ?
C53E C54E C55E C59E 0.2(10) . . . . ?
C53E C54E C55E C56E 179.3(6) . . . . ?
C54E C55E C59E C51E -1.1(11) . . . . ?
C54E C55E C59E N7E 179.0(6) . . . . ?
C54E C55E C56E O3E 4.0(10) . . . . ?
C54E C55E C56E C57E -177.9(7) . . . . ?
C55E C59E N7E C58E -1.1(11) . . . . ?
C59E C51E C52E C53E -2.2(11) . . . . ?
C59E C55E C56E O3E -177.0(7) . . . . ?
C59E C55E C56E C57E 1.2(10) . . . . ?
C59E N7E C58E C57E 1.2(11) . . . . ?
C59E N7E C58E C60E -176.1(7) . . . . ?
N7E C58E C57E C56E 0.1(11) . . . . ?
N7E C58E C60E O5E -5.6(11) . . . . ?
N7E C58E C60E O4E 169.4(8) . . . . ?
C58E C57E C56E O3E 176.9(7) . . . . ?
C58E C57E C56E C55E -1.2(11) . . . . ?
C57E C58E C60E O5E 177.1(8) . . . . ?
C57E C58E C60E O4E -7.9(13) . . . . ?
C56E C55E C59E C51E 179.9(7) . . . . ?
C56E C55E C59E N7E 0.0(10) . . . . ?
C22F N14F C51E C52E 170.1(8) . . . . ?
C22F N14F C51E C59E -8.2(15) . . . . ?
C22F C49E C48E C47E -172.6(5) . . . . ?
O1A N1A C1A C2A 35.4(9) . . . . ?
O1A N1A C1A C9A -160.2(6) . . . . ?
N8C C15C C14C C13C -173.2(9) . . . . ?
N8C C1B C2B C3B 170.3(6) . . . . ?
N8C C1B C9B C5B -171.2(5) . . . . ?
N8C C1B C9B N1B 8.8(5) . . . . ?
N13F C21F C41E N5E -7.7(11) . . . . ?
N13F C21F C41E C40E 175.1(7) . . . . ?
N13F C42E C43E C44E -169.3(6) . . . . ?
N13F C42E C50E C46E 170.2(5) . . . . ?
N13F C42E C50E N6E -9.8(5) . . . . ?
C19C N12C C20C C37B -174.6(7) . . . . ?
C19C C35B C34B C33B 172.6(5) . . . . ?
C8C N7C C9C C10C -87.9(9) . . . . ?
C8C C58A C57A C56A -174.2(5) . . . . ?
C37A N6A C41A C40A 0.0 . . . . ?
C37A N6A C41A C6C -179.9(6) . . . . ?
N6A C37A C38A C39A 0.0 . . . . ?
N6A C37A C5C N4C 21.8(8) . . . . ?
N6A C41A C40A C39A 0.0 . . . . ?
N6A C41A C6C O5C -168.8(6) . . . . ?
N6A C41A C6C N5C 9.7(9) . . . . ?
C41A C40A C39A O4A 179.1(5) . . . . ?
C41A C40A C39A C38A 0.0 . . . . ?
C40A C41A C6C O5C 11.3(10) . . . . ?
C40A C41A C6C N5C -170.2(6) . . . . ?
C40A C39A C38A C37A 0.0 . . . . ?
C38A C37A N6A C41A 0.0 . . . . ?
C38A C37A C5C N4C -159.2(5) . . . . ?
C5C N4C C4C O4C -2.0(13) . . . . ?
C5C N4C C4C C35A 178.6(7) . . . . ?
C5C C37A N6A C41A 179.0(5) . . . . ?
C5C C37A C38A C39A -178.9(6) . . . . ?
N1F C10D C11D C12D -171.0(6) . . . . ?
N1F C10D C18D C14D 171.6(5) . . . . ?
N1F C10D C18D N3D -8.4(5) . . . . ?
C6C N5C C42A C43A 8.2(10) . . . . ?
C6C N5C C42A C50A -177.8(7) . . . . ?
C6C C41A C40A C39A 179.9(6) . . . . ?
C8E N8F C15F O10F -4.1(15) . . . . ?
C8E N8F C15F C14F 174.0(7) . . . . ?
C8E C7E C6E C5E 0.0 . . . . ?
C8E C9E N1E C1E 180.0 . . . . ?
C7E C8E C9E C4E 0.0 . . . . ?
C7E C8E C9E N1E 180.0 . . . . ?
C7E C6E C5E C4E 0.0 . . . . ?
C6E C5E C4E C9E 0.0 . . . . ?
C6E C5E C4E C3E 180.0 . . . . ?
C5E C4E C9E C8E 0.0 . . . . ?
C5E C4E C9E N1E 180.0 . . . . ?
C5E C4E C3E Se01 -7.8(4) . . . . ?
C5E C4E C3E C2E 180.0 . . . . ?
C4E C9E N1E C1E 0.0 . . . . ?
C9E C8E C7E C6E 0.0 . . . . ?
C9E C4E C3E Se01 172.2(4) . . . . ?
C9E C4E C3E C2E 0.0 . . . . ?
C9E N1E C1E C16F 177.0(5) . . . . ?
C9E N1E C1E C2E 0.0 . . . . ?
N1E C1E C2E C3E 0.0 . . . . ?
C1E C2E C3E Se01 -172.6(4) . . . . ?
C1E C2E C3E C4E 0.0 . . . . ?
C3E C4E C9E C8E 180.0 . . . . ?
C3E C4E C9E N1E 0.0 . . . . ?
C16C N9C C10B C11B 12.4(10) . . . . ?
C16C N9C C10B C18B -173.8(7) . . . . ?
C16C C8B C7B C6B 174.8(6) . . . . ?
O2B C39B C40B C41B -178.6(7) . . . . ?
O2B C39B C38B C37B 178.6(7) . . . . ?
C28E N11F C18F O13F -5.6(15) . . . . ?
C28E N11F C18F C26E 177.6(6) . . . . ?
C28E C29E C30E C31E 0.0 . . . . ?
C28E C36E N4E C35E 180.0 . . . . ?
C29E C28E C36E C32E 0.0 . . . . ?
C29E C28E C36E N4E 180.0 . . . . ?
C29E C30E C31E C32E 0.0 . . . . ?
C30E C31E C32E C36E 0.0 . . . . ?
C30E C31E C32E C33E 180.0 . . . . ?
C31E C32E C36E C28E 0.0 . . . . ?
C31E C32E C36E N4E 180.0 . . . . ?
C31E C32E C33E C34E 180.0 . . . . ?
C31E C32E C33E O1_13 -7.8(5) . . . . ?
C32E C36E N4E C35E 0.0 . . . . ?
C32E C33E O1_13 C1_13 -171.6(6) . . . . ?
C36E C28E C29E C30E 0.0 . . . . ?
C36E C32E C33E C34E 0.0 . . . . ?
C36E C32E C33E O1_13 172.2(5) . . . . ?
C36E N4E C35E C19F 173.8(5) . . . . ?
C36E N4E C35E C34E 0.0 . . . . ?
N4E C35E C34E C33E 0.0 . . . . ?
C35E C34E C33E C32E 0.0 . . . . ?
C35E C34E C33E O1_13 -172.3(5) . . . . ?
C34E C33E O1_13 C1_13 0.7(8) . . . . ?
C33E C32E C36E C28E 180.0 . . . . ?
C33E C32E C36E N4E 0.0 . . . . ?
C33E O1_13 C1_13 C2_13 172.7(7) . . . . ?
C51A N6C C7C O6C 5.7(14) . . . . ?
C51A N6C C7C C49A -175.5(7) . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C51A C59A N8A C58A 180.0 . . . . ?
C52A C51A C59A C55A 0.0 . . . . ?
C52A C51A C59A N8A 180.0 . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C53A C54A C55A C59A 0.0 . . . . ?
C53A C54A C55A C56A 180.0 . . . . ?
C54A C55A C59A C51A 0.0 . . . . ?
C54A C55A C59A N8A 180.0 . . . . ?
C54A C55A C56A O5A -7.8(4) . . . . ?
C54A C55A C56A C57A 180.0 . . . . ?
C55A C59A N8A C58A 0.0 . . . . ?
C59A C51A C52A C53A 0.0 . . . . ?
C59A C55A C56A O5A 172.2(4) . . . . ?
C59A C55A C56A C57A 0.0 . . . . ?
C59A N8A C58A C8C 174.7(5) . . . . ?
C59A N8A C58A C57A 0.0 . . . . ?
N8A C58A C57A C56A 0.0 . . . . ?
C58A C57A C56A O5A -172.3(4) . . . . ?
C58A C57A C56A C55A 0.0 . . . . ?
C56A C55A C59A C51A 180.0 . . . . ?
C56A C55A C59A N8A 0.0 . . . . ?
C42D N5F C6F O5F -2.0(12) . . . . ?
C42D N5F C6F C41D -179.0(6) . . . . ?
C42D C43D C44D C45D 0.0 . . . . ?
C42D C50D N7D C49D 180.0 . . . . ?
C43D C42D C50D C46D 0.0 . . . . ?
C43D C42D C50D N7D 180.0 . . . . ?
C43D C44D C45D C46D 0.0 . . . . ?
C44D C45D C46D C50D 0.0 . . . . ?
C44D C45D C46D C47D 180.0 . . . . ?
C45D C46D C50D C42D 0.0 . . . . ?
C45D C46D C50D N7D 180.0 . . . . ?
C45D C46D C47D C48D 180.0 . . . . ?
C45D C46D C47D O1_11 5.3(9) . . . . ?
C46D C50D N7D C49D 0.0 . . . . ?
C46D C47D O1_11 C1_11 -175.7(17) . . . . ?
C50D C42D C43D C44D 0.0 . . . . ?
C50D C46D C47D C48D 0.0 . . . . ?
C50D C46D C47D O1_11 -174.7(9) . . . . ?
C50D N7D C49D C48D 0.0 . . . . ?
C50D N7D C49D C7F -175.7(6) . . . . ?
N7D C49D C48D C47D 0.0 . . . . ?
N7D C49D C7F N6F -12.1(11) . . . . ?
N7D C49D C7F O6F 174.3(8) . . . . ?
C49D C48D C47D C46D 0.0 . . . . ?
C49D C48D C47D O1_11 174.4(9) . . . . ?
C48D C49D C7F N6F 172.3(7) . . . . ?
C48D C49D C7F O6F -1.3(13) . . . . ?
C48D C47D O1_11 C1_11 10(2) . . . . ?
C47D C46D C50D C42D 180.0 . . . . ?
C47D C46D C50D N7D 0.0 . . . . ?
C47D O1_11 C1_11 C2_11 -177(2) . . . . ?
N3F C3F C26D N4D -1.9(12) . . . . ?
N3F C3F C26D C25D 171.1(7) . . . . ?
N3F C28D C29D C30D -167.7(6) . . . . ?
N3F C28D C36D C32D 168.7(5) . . . . ?
N3F C28D C36D N5D -11.3(5) . . . . ?
C19B N10C C17C O12C 7.1(13) . . . . ?
C19B N10C C17C C17B -176.8(6) . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C19B C27B N3B C26B 180.0 . . . . ?
C20B C19B C27B C23B 0.0 . . . . ?
C20B C19B C27B N3B 180.0 . . . . ?
C20B C21B C22B C23B 0.0 . . . . ?
C21B C22B C23B C27B 0.0 . . . . ?
C21B C22B C23B C24B 180.0 . . . . ?
C22B C23B C27B C19B 0.0 . . . . ?
C22B C23B C27B N3B 180.0 . . . . ?
C22B C23B C24B C25B 180.0 . . . . ?
C22B C23B C24B O1_5 6.3(6) . . . . ?
C23B C27B N3B C26B 0.0 . . . . ?
C23B C24B O1_5 C1_5 169.5(7) . . . . ?
C27B C19B C20B C21B 0.0 . . . . ?
C27B C23B C24B C25B 0.0 . . . . ?
C27B C23B C24B O1_5 -173.7(6) . . . . ?
C27B N3B C26B C25B 0.0 . . . . ?
C27B N3B C26B C18C -175.7(6) . . . . ?
N3B C26B C25B C24B 0.0 . . . . ?
N3B C26B C18C N11C 12.9(9) . . . . ?
N3B C26B C18C O13C -163.7(7) . . . . ?
C26B C25B C24B C23B 0.0 . . . . ?
C26B C25B C24B O1_5 173.2(6) . . . . ?
C25B C26B C18C N11C -162.6(5) . . . . ?
C25B C26B C18C O13C 20.8(11) . . . . ?
C25B C24B O1_5 C1_5 -3.9(11) . . . . ?
C24B C23B C27B C19B 180.0 . . . . ?
C24B C23B C27B N3B 0.0 . . . . ?
C24B O1_5 C1_5 C2_5 -167.8(8) . . . . ?
N1D C1D C2D C3D -174.0(7) . . . . ?
N1D C1D C9D C5D 173.6(8) . . . . ?
N1D C1D C9D N2D -6.4(7) . . . . ?
C10E N9F C16F O11F 4.9(13) . . . . ?
C10E N9F C16F C1E -177.2(5) . . . . ?
C10E C11E C12E C13E 0.0 . . . . ?
C10E C18E N2E C17E 180.0 . . . . ?
C11E C10E C18E C14E 0.0 . . . . ?
C11E C10E C18E N2E 180.0 . . . . ?
C11E C12E C13E C14E 0.0 . . . . ?
C12E C13E C14E C18E 0.0 . . . . ?
C12E C13E C14E C15E 180.0 . . . . ?
C13E C14E C18E C10E 0.0 . . . . ?
C13E C14E C18E N2E 180.0 . . . . ?
C13E C14E C15E O1E 1.4(4) . . . . ?
C13E C14E C15E C16E 180.0 . . . . ?
C14E C18E N2E C17E 0.0 . . . . ?
C18E C10E C11E C12E 0.0 . . . . ?
C18E C14E C15E O1E -178.6(4) . . . . ?
C18E C14E C15E C16E 0.0 . . . . ?
C18E N2E C17E C16E 0.0 . . . . ?
C18E N2E C17E C17F 179.3(4) . . . . ?
N2E C17E C16E C15E 0.0 . . . . ?
N2E C17E C17F O12F 161.3(6) . . . . ?
N2E C17E C17F N10F -21.5(7) . . . . ?
C17E C16E C15E O1E 178.7(4) . . . . ?
C17E C16E C15E C14E 0.0 . . . . ?
C16E C17E C17F O12F -19.3(9) . . . . ?
C16E C17E C17F N10F 157.8(4) . . . . ?
C15E C14E C18E C10E 180.0 . . . . ?
C15E C14E C18E N2E 0.0 . . . . ?
N14C C22C C49B N6B 6.5(11) . . . . ?
N14C C22C C49B C48B -169.1(7) . . . . ?
N14C C51B C52B C53B 175.7(6) . . . . ?
N14C C51B C59B C2 -176.2(5) . . . . ?
N14C C51B C59B N7B 3.8(5) . . . . ?
O16C C22C C49B N6B -171.6(7) . . . . ?
O16C C22C C49B C48B 12.8(11) . . . . ?
C17F N10F C19E C20E -12.1(8) . . . . ?
C17F N10F C19E C27E 173.5(6) . . . . ?
C17F C17E C16E C15E -179.3(5) . . . . ?
C20F N12F C19F O14F 2.0(13) . . . . ?
C20F N12F C19F C35E -179.6(6) . . . . ?
C20F C37E C38E C39E 179.3(6) . . . . ?
O15F C21F C41E N5E 172.2(7) . . . . ?
O15F C21F C41E C40E -5.0(11) . . . . ?
C10F O8F C11F C12F -151.2(7) . . . . ?
C18F N11F C28E C29E -14.2(10) . . . . ?
C18F N11F C28E C36E 177.2(7) . . . . ?
C18F C26E C25E C24E -179.9(5) . . . . ?
C15F N8F C8E C7E -7.6(10) . . . . ?
C15F N8F C8E C9E -171.8(7) . . . . ?
C15F C14F C13F O9F 174.7(8) . . . . ?
C41D N6D C37D C38D 0.0 . . . . ?
C41D N6D C37D C5F -175.2(6) . . . . ?
N6D C41D C40D C39D 0.0 . . . . ?
N6D C37D C38D C39D 0.0 . . . . ?
N6D C37D C5F N4F -9.8(9) . . . . ?
C37D C38D C39D O4D -175.6(5) . . . . ?
C37D C38D C39D C40D 0.0 . . . . ?
C38D C37D C5F N4F 175.1(5) . . . . ?
C38D C39D C40D C41D 0.0 . . . . ?
C40D C41D N6D C37D 0.0 . . . . ?
C42A N5C C6C O5C 1.7(14) . . . . ?
C42A N5C C6C C41A -176.7(7) . . . . ?
C42A C43A C44A C45A 0.0 . . . . ?
C42A C50A N7A C49A 180.0 . . . . ?
C43A C42A C50A C46A 0.0 . . . . ?
C43A C42A C50A N7A 180.0 . . . . ?
C43A C44A C45A C46A 0.0 . . . . ?
C44A C45A C46A C50A 0.0 . . . . ?
C44A C45A C46A C47A 180.0 . . . . ?
C45A C46A C50A C42A 0.0 . . . . ?
C45A C46A C50A N7A 180.0 . . . . ?
C45A C46A C47A C48A 180.0 . . . . ?
C45A C46A C47A O1_4 3.8(6) . . . . ?
C46A C50A N7A C49A 0.0 . . . . ?
C46A C47A O1_4 C1_4 -177.4(11) . . . . ?
C50A C42A C43A C44A 0.0 . . . . ?
C50A C46A C47A C48A 0.0 . . . . ?
C50A C46A C47A O1_4 -176.2(6) . . . . ?
C50A N7A C49A C48A 0.0 . . . . ?
C50A N7A C49A C7C -174.9(5) . . . . ?
N7A C49A C48A C47A 0.0 . . . . ?
N7A C49A C7C O6C -171.1(7) . . . . ?
N7A C49A C7C N6C 10.1(9) . . . . ?
C49A C48A C47A C46A 0.0 . . . . ?
C49A C48A C47A O1_4 176.3(6) . . . . ?
C48A C49A C7C O6C 14.2(11) . . . . ?
C48A C49A C7C N6C -164.5(5) . . . . ?
C48A C47A O1_4 C1_4 6.3(14) . . . . ?
C47A C46A C50A C42A 180.0 . . . . ?
C47A C46A C50A N7A 0.0 . . . . ?
C47A O1_4 C1_4 C2_4 178.3(11) . . . . ?
C19A N2C C2C O2C 3.0(13) . . . . ?
C19A N2C C2C C17A -178.3(6) . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C19A C27A N4A C26A 180.0 . . . . ?
C20A C19A C27A C23A 0.0 . . . . ?
C20A C19A C27A N4A 180.0 . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C27A 0.0 . . . . ?
C21A C22A C23A C24A 180.0 . . . . ?
C22A C23A C27A C19A 0.0 . . . . ?
C22A C23A C27A N4A 180.0 . . . . ?
C22A C23A C24A C25A 180.0 . . . . ?
C22A C23A C24A O1_2 0.6(6) . . . . ?
C23A C27A N4A C26A 0.0 . . . . ?
C23A C24A O1_2 C1_2 -172.3(9) . . . . ?
C27A C19A C20A C21A 0.0 . . . . ?
C27A C23A C24A C25A 0.0 . . . . ?
C27A C23A C24A O1_2 -179.4(6) . . . . ?
C27A N4A C26A C25A 0.0 . . . . ?
C27A N4A C26A C3C -172.8(6) . . . . ?
N4A C26A C25A C24A 0.0 . . . . ?
N4A C26A C3C N3C 16.6(10) . . . . ?
N4A C26A C3C O3C -163.1(7) . . . . ?
C26A C25A C24A C23A 0.0 . . . . ?
C26A C25A C24A O1_2 179.4(6) . . . . ?
C25A C26A C3C N3C -155.7(6) . . . . ?
C25A C26A C3C O3C 24.5(11) . . . . ?
C25A C24A O1_2 C1_2 8.3(12) . . . . ?
C24A C23A C27A C19A 180.0 . . . . ?
C24A C23A C27A N4A 0.0 . . . . ?
C24A O1_2 C1_2 C2_2 172.5(11) . . . . ?
O15C C21C C41B C40B 5.9(12) . . . . ?
O15C C21C C41B N5B -170.4(8) . . . . ?
C60E C58E C57E C56E 177.3(7) . . . . ?
C10B N9C C16C O11C -3.7(15) . . . . ?
C10B N9C C16C C8B 178.4(7) . . . . ?
C10B C11B C12B C13B 0.0 . . . . ?
C10B C18B N2B C17B 180.0 . . . . ?
C11B C10B C18B C14B 0.0 . . . . ?
C11B C10B C18B N2B 180.0 . . . . ?
C11B C12B C13B C14B 0.0 . . . . ?
C12B C13B C14B C18B 0.0 . . . . ?
C12B C13B C14B C15B 180.0 . . . . ?
C13B C14B C18B C10B 0.0 . . . . ?
C13B C14B C18B N2B 180.0 . . . . ?
C13B C14B C15B O1B 2.3(4) . . . . ?
C13B C14B C15B C16B 180.0 . . . . ?
C14B C18B N2B C17B 0.0 . . . . ?
C18B C10B C11B C12B 0.0 . . . . ?
C18B C14B C15B O1B -177.7(4) . . . . ?
C18B C14B C15B C16B 0.0 . . . . ?
C18B N2B C17B C17C -173.7(4) . . . . ?
C18B N2B C17B C16B 0.0 . . . . ?
N2B C17B C16B C15B 0.0 . . . . ?
C17B C16B C15B O1B 177.6(4) . . . . ?
C17B C16B C15B C14B 0.0 . . . . ?
C15B C14B C18B C10B 180.0 . . . . ?
C15B C14B C18B N2B 0.0 . . . . ?
C19E N10F C17F O12F -2.6(12) . . . . ?
C19E N10F C17F C17E -179.7(5) . . . . ?
C19E C20E C21E C22E 0.0 . . . . ?
C19E C27E N3E C26E 180.0 . . . . ?
C20E C19E C27E C23E 0.0 . . . . ?
C20E C19E C27E N3E 180.0 . . . . ?
C20E C21E C22E C23E 0.0 . . . . ?
C21E C22E C23E C27E 0.0 . . . . ?
C21E C22E C23E C24E 180.0 . . . . ?
C22E C23E C27E C19E 0.0 . . . . ?
C22E C23E C27E N3E 180.0 . . . . ?
C22E C23E C24E C25E 180.0 . . . . ?
C22E C23E C24E O1_12 -1.6(6) . . . . ?
C23E C27E N3E C26E 0.0 . . . . ?
C23E C24E O1_12 C1_12 -171.8(10) . . . . ?
C27E C19E C20E C21E 0.0 . . . . ?
C27E C23E C24E C25E 0.0 . . . . ?
C27E C23E C24E O1_12 178.4(6) . . . . ?
C27E N3E C26E C18F 180.0(5) . . . . ?
C27E N3E C26E C25E 0.0 . . . . ?
N3E C26E C25E C24E 0.0 . . . . ?
C26E C25E C24E C23E 0.0 . . . . ?
C26E C25E C24E O1_12 -178.3(6) . . . . ?
C25E C24E O1_12 C1_12 6.6(13) . . . . ?
C24E C23E C27E C19E 180.0 . . . . ?
C24E C23E C27E N3E 0.0 . . . . ?
C24E O1_12 C1_12 C2_12 -175.7(11) . . . . ?
C5F N4F C4F O4F 2.5(11) . . . . ?
C5F N4F C4F C35D -176.3(6) . . . . ?
C5F C37D C38D C39D 175.1(6) . . . . ?
N2F C19D C20D C21D -167.6(6) . . . . ?
N2F C19D C27D C23D 169.0(5) . . . . ?
N2F C19D C27D N4D -11.0(5) . . . . ?
C28A N3C C3C O3C 0.3(16) . . . . ?
C28A N3C C3C C26A -179.4(7) . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C28A C36A N5A C35A 180.0 . . . . ?
C29A C28A C36A C32A 0.0 . . . . ?
C29A C28A C36A N5A 180.0 . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C30A C31A C32A C36A 0.0 . . . . ?
C30A C31A C32A C33A 180.0 . . . . ?
C31A C32A C36A C28A 0.0 . . . . ?
C31A C32A C36A N5A 180.0 . . . . ?
C31A C32A C33A C34A 180.0 . . . . ?
C31A C32A C33A O1_3 0.3(6) . . . . ?
C32A C36A N5A C35A 0.0 . . . . ?
C32A C33A O1_3 C1_3 -176.4(11) . . . . ?
C36A C28A C29A C30A 0.0 . . . . ?
C36A C32A C33A C34A 0.0 . . . . ?
C36A C32A C33A O1_3 -179.7(6) . . . . ?
C36A N5A C35A C4C -168.9(4) . . . . ?
C36A N5A C35A C34A 0.0 . . . . ?
N5A C35A C34A C33A 0.0 . . . . ?
C35A C34A C33A C32A 0.0 . . . . ?
C35A C34A C33A O1_3 179.7(5) . . . . ?
C34A C33A O1_3 C1_3 3.9(13) . . . . ?
C33A C32A C36A C28A 180.0 . . . . ?
C33A C32A C36A N5A 0.0 . . . . ?
C33A O1_3 C1_3 C2_3 159.6(11) . . . . ?
N13C C21C C41B C40B -172.3(7) . . . . ?
N13C C21C C41B N5B 11.4(11) . . . . ?
N13C C42B C43B C44B 168.1(6) . . . . ?
N13C C42B C50B C46B -169.3(6) . . . . ?
N13C C42B C50B N6B 10.7(6) . . . . ?
C7C N6C C51A C52A 14.7(11) . . . . ?
C7C N6C C51A C59A -164.5(8) . . . . ?
C7C C49A C48A C47A 174.4(6) . . . . ?
C10C O8C C11C C12C 165.8(8) . . . . ?
C1C N1C C10A C11A 8.9(9) . . . . ?
C1C N1C C10A C18A -174.3(6) . . . . ?
C1C C8A C7A C6A 176.3(6) . . . . ?
C15C N8C C1B C2B -0.1(12) . . . . ?
C15C N8C C1B C9B 170.7(8) . . . . ?
C15C C14C C13C O9C -177.6(7) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C1A C9A N2A C8A 180.0 . . . . ?
C2A C1A C9A C5A 0.0 . . . . ?
C2A C1A C9A N2A 180.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C9A 0.0 . . . . ?
C3A C4A C5A C6A 180.0 . . . . ?
C4A C5A C9A C1A 0.0 . . . . ?
C4A C5A C9A N2A 180.0 . . . . ?
C4A C5A C6A C7A 180.0 . . . . ?
C4A C5A C6A O1_1 3.0(5) . . . . ?
C5A C9A N2A C8A 0.0 . . . . ?
C5A C6A O1_1 C1_1 165.0(6) . . . . ?
C9A C1A C2A C3A 0.0 . . . . ?
C9A C5A C6A C7A 0.0 . . . . ?
C9A C5A C6A O1_1 -177.0(5) . . . . ?
C9A N2A C8A C1C -176.5(5) . . . . ?
C9A N2A C8A C7A 0.0 . . . . ?
N2A C8A C7A C6A 0.0 . . . . ?
C8A C7A C6A C5A 0.0 . . . . ?
C8A C7A C6A O1_1 176.9(5) . . . . ?
C7A C6A O1_1 C1_1 -11.9(8) . . . . ?
C6A C5A C9A C1A 180.0 . . . . ?
C6A C5A C9A N2A 0.0 . . . . ?
C6A O1_1 C1_1 C2_1 -169.0(7) . . . . ?
C7F N6F C51D C52D -24.8(11) . . . . ?
C7F N6F C51D C59D 164.9(8) . . . . ?
C7F C49D C48D C47D 175.5(6) . . . . ?
C21C N13C C42B C43B 10.6(12) . . . . ?
C21C N13C C42B C50B 179.3(8) . . . . ?
C21C C41B N5B C37B 176.4(7) . . . . ?
O3F C3F C26D N4D 172.0(8) . . . . ?
O3F C3F C26D C25D -15.0(12) . . . . ?
O2E C39E C40E C41E 179.0(7) . . . . ?
C9F N7F C8F O7F 0.7(13) . . . . ?
C9F N7F C8F C58D -177.7(6) . . . . ?
C11F O8F C10F C9F 153.0(7) . . . . ?
C22C N14C C51B C52B 10.9(12) . . . . ?
C22C N14C C51B C59B -173.2(8) . . . . ?
C22C C49B C48B C47B 175.4(7) . . . . ?
C51B N14C C22C O16C 1.2(16) . . . . ?
C51B N14C C22C C49B -176.7(7) . . . . ?
C51B C52B C53B C54B 0.0 . . . . ?
C51B C59B N7B C58B 180.0 . . . . ?
C52B C51B C59B C2 0.0 . . . . ?
C52B C51B C59B N7B 180.0 . . . . ?
C52B C53B C54B C2 0.0 . . . . ?
C53B C54B C2 C59B 0.0 . . . . ?
C53B C54B C2 C56B 180.0 . . . . ?
C54B C2 C59B C51B 0.0 . . . . ?
C54B C2 C59B N7B 180.0 . . . . ?
C54B C2 C56B O3B -4.1(6) . . . . ?
C54B C2 C56B C57B 180.0 . . . . ?
C2 C59B N7B C58B 0.0 . . . . ?
C59B C51B C52B C53B 0.0 . . . . ?
C59B C2 C56B O3B 175.9(6) . . . . ?
C59B C2 C56B C57B 0.0 . . . . ?
C59B N7B C58B C57B 0.0 . . . . ?
C59B N7B C58B C60B -179.9(8) . . . . ?
N7B C58B C57B C56B 0.0 . . . . ?
N7B C58B C60B O4B -166.2(9) . . . . ?
N7B C58B C60B O5B 16.6(18) . . . . ?
C58B C57B C56B O3B -176.3(5) . . . . ?
C58B C57B C56B C2 0.0 . . . . ?
C57B C58B C60B O4B 13.9(16) . . . . ?
C57B C58B C60B O5B -163.2(12) . . . . ?
C56B C2 C59B C51B 180.0 . . . . ?
C56B C2 C59B N7B 0.0 . . . . ?
C39B C40B C41B C21C -176.2(7) . . . . ?
C39B C40B C41B N5B 0.0 . . . . ?
C40B C39B C38B C37B 0.0 . . . . ?
C40B C41B N5B C37B 0.0 . . . . ?
C41B N5B C37B C38B 0.0 . . . . ?
C41B N5B C37B C20C 177.7(7) . . . . ?
N5B C37B C38B C39B 0.0 . . . . ?
N5B C37B C20C N12C 21.5(9) . . . . ?
C38B C39B C40B C41B 0.0 . . . . ?
C38B C37B C20C N12C -160.9(5) . . . . ?
C18C N11C C28B C29B 10.2(10) . . . . ?
C18C N11C C28B C36B -177.9(7) . . . . ?
C18C C26B C25B C24B 175.4(6) . . . . ?
C3F N3F C28D C29D -10.3(12) . . . . ?
C3F N3F C28D C36D -178.6(9) . . . . ?
C3F C26D C25D C24D -172.6(7) . . . . ?
C9C N7C C8C O7C 2.4(12) . . . . ?
C9C N7C C8C C58A -179.3(6) . . . . ?
C12F O9F C13F C14F 92.6(11) . . . . ?
C10D N1F C1F O1F 4.8(18) . . . . ?
C10D N1F C1F C8D -179.8(8) . . . . ?
C10D C11D C12D C13D 0.0 . . . . ?
C10D C18D N3D C17D 180.0 . . . . ?
C11D C10D C18D C14D 0.0 . . . . ?
C11D C10D C18D N3D 180.0 . . . . ?
C11D C12D C13D C14D 0.0 . . . . ?
C12D C13D C14D C18D 0.0 . . . . ?
C12D C13D C14D C15D 180.0 . . . . ?
C13D C14D C18D C10D 0.0 . . . . ?
C13D C14D C18D N3D 180.0 . . . . ?
C13D C14D C15D O3D 0.6(6) . . . . ?
C13D C14D C15D C16D 180.0 . . . . ?
C14D C18D N3D C17D 0.0 . . . . ?
C18D C10D C11D C12D 0.0 . . . . ?
C18D C14D C15D O3D -179.4(6) . . . . ?
C18D C14D C15D C16D 0.0 . . . . ?
C18D N3D C17D C16D 0.0 . . . . ?
C18D N3D C17D C2F 172.8(6) . . . . ?
N3D C17D C16D C15D 0.0 . . . . ?
N3D C17D C2F O2F 175.4(8) . . . . ?
N3D C17D C2F N2F -7.7(11) . . . . ?
C17D C16D C15D O3D 179.4(6) . . . . ?
C17D C16D C15D C14D 0.0 . . . . ?
C16D C17D C2F O2F -12.2(13) . . . . ?
C16D C17D C2F N2F 164.7(7) . . . . ?
C15D C14D C18D C10D 180.0 . . . . ?
C15D C14D C18D N3D 0.0 . . . . ?
C51D N6F C7F C49D -174.6(7) . . . . ?
C51D N6F C7F O6F -1.3(16) . . . . ?
C51D C52D C53D C54D 0.0 . . . . ?
C51D C59D N8D C58D 180.0 . . . . ?
C52D C51D C59D C55D 0.0 . . . . ?
C52D C51D C59D N8D 180.0 . . . . ?
C52D C53D C54D C55D 0.0 . . . . ?
C53D C54D C55D C59D 0.0 . . . . ?
C53D C54D C55D C56D 180.0 . . . . ?
C54D C55D C59D C51D 0.0 . . . . ?
C54D C55D C59D N8D 180.0 . . . . ?
C54D C55D C56D O5D -5.0(5) . . . . ?
C54D C55D C56D C57D 180.0 . . . . ?
C55D C59D N8D C58D 0.0 . . . . ?
C59D C51D C52D C53D 0.0 . . . . ?
C59D C55D C56D O5D 175.0(5) . . . . ?
C59D C55D C56D C57D 0.0 . . . . ?
C59D N8D C58D C57D 0.0 . . . . ?
C59D N8D C58D C8F 170.7(4) . . . . ?
N8D C58D C57D C56D 0.0 . . . . ?
N8D C58D C8F O7F 169.9(6) . . . . ?
N8D C58D C8F N7F -11.6(8) . . . . ?
C58D C57D C56D O5D -175.1(5) . . . . ?
C58D C57D C56D C55D 0.0 . . . . ?
C57D C58D C8F O7F -20.0(9) . . . . ?
C57D C58D C8F N7F 158.5(5) . . . . ?
C56D C55D C59D C51D 180.0 . . . . ?
C56D C55D C59D N8D 0.0 . . . . ?
C20C N12C C19C O14C -2.4(13) . . . . ?
C20C N12C C19C C35B -178.2(7) . . . . ?
C20C C37B C38B C39B -177.5(7) . . . . ?
C21F N13F C42E C43E -3.1(13) . . . . ?
C21F N13F C42E C50E -172.8(9) . . . . ?
C21F C41E N5E C37E -177.4(7) . . . . ?
C21F C41E C40E C39E 177.0(7) . . . . ?
C10A N1C C1C O1C 6.3(14) . . . . ?
C10A N1C C1C C8A -172.2(6) . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C10A C18A N3A C17A 180.0 . . . . ?
C11A C10A C18A C14A 0.0 . . . . ?
C11A C10A C18A N3A 180.0 . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C18A 0.0 . . . . ?
C12A C13A C14A C15A 180.0 . . . . ?
C13A C14A C18A C10A 0.0 . . . . ?
C13A C14A C18A N3A 180.0 . . . . ?
C13A C14A C15A O3A -0.4(5) . . . . ?
C13A C14A C15A C16A 180.0 . . . . ?
C14A C18A N3A C17A 0.0 . . . . ?
C18A C10A C11A C12A 0.0 . . . . ?
C18A C14A C15A O3A 179.6(5) . . . . ?
C18A C14A C15A C16A 0.0 . . . . ?
C18A N3A C17A C2C -176.7(5) . . . . ?
C18A N3A C17A C16A 0.0 . . . . ?
N3A C17A C16A C15A 0.0 . . . . ?
C17A C16A C15A O3A -179.5(5) . . . . ?
C17A C16A C15A C14A 0.0 . . . . ?
C15A C14A C18A C10A 180.0 . . . . ?
C15A C14A C18A N3A 0.0 . . . . ?
C3C N3C C28A C29A 8.4(11) . . . . ?
C3C N3C C28A C36A 179.7(8) . . . . ?
C3C C26A C25A C24A 171.9(7) . . . . ?
C42E N13F C21F O15F -6.9(18) . . . . ?
C42E N13F C21F C41E 172.9(7) . . . . ?
C42E C43E C44E C45E 0.0 . . . . ?
C42E C50E N6E C49E 180.0 . . . . ?
C43E C42E C50E C46E 0.0 . . . . ?
C43E C42E C50E N6E 180.0 . . . . ?
C43E C44E C45E C46E 0.0 . . . . ?
C44E C45E C46E C50E 0.0 . . . . ?
C44E C45E C46E C47E 180.0 . . . . ?
C45E C46E C50E C42E 0.0 . . . . ?
C45E C46E C50E N6E 180.0 . . . . ?
C45E C46E C47E C48E 180.0 . . . . ?
C45E C46E C47E O1_14 -3.5(6) . . . . ?
C46E C50E N6E C49E 0.0 . . . . ?
C46E C47E O1_14 C1_14 -177.4(14) . . . . ?
C50E C42E C43E C44E 0.0 . . . . ?
C50E C46E C47E C48E 0.0 . . . . ?
C50E C46E C47E O1_14 176.5(6) . . . . ?
C50E N6E C49E C22F 172.7(5) . . . . ?
C50E N6E C49E C48E 0.0 . . . . ?
N6E C49E C48E C47E 0.0 . . . . ?
C49E C48E C47E C46E 0.0 . . . . ?
C49E C48E C47E O1_14 -176.6(6) . . . . ?
C48E C47E O1_14 C1_14 -0.9(16) . . . . ?
C47E C46E C50E C42E 180.0 . . . . ?
C47E C46E C50E N6E 0.0 . . . . ?
C47E O1_14 C1_14 C2_14 175.9(15) . . . . ?
C1B N8C C15C O10C -0.8(16) . . . . ?
C1B N8C C15C C14C -172.7(8) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C1B C9B N1B C8B 180.0 . . . . ?
C2B C1B C9B C5B 0.0 . . . . ?
C2B C1B C9B N1B 180.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C9B 0.0 . . . . ?
C3B C4B C5B C6B 180.0 . . . . ?
C4B C5B C9B C1B 0.0 . . . . ?
C4B C5B C9B N1B 180.0 . . . . ?
C4B C5B C6B Se1A 6.6(5) . . . . ?
C4B C5B C6B C7B 180.0 . . . . ?
C5B C9B N1B C8B 0.0 . . . . ?
C9B C1B C2B C3B 0.0 . . . . ?
C9B C5B C6B Se1A -173.4(5) . . . . ?
C9B C5B C6B C7B 0.0 . . . . ?
C9B N1B C8B C16C -175.0(6) . . . . ?
C9B N1B C8B C7B 0.0 . . . . ?
N1B C8B C7B C6B 0.0 . . . . ?
C8B C7B C6B Se1A 173.7(4) . . . . ?
C8B C7B C6B C5B 0.0 . . . . ?
C6B C5B C9B C1B 180.0 . . . . ?
C6B C5B C9B N1B 0.0 . . . . ?
C12C O9C C13C C14C 174.9(7) . . . . ?
C11C O8C C10C C9C 169.2(7) . . . . ?
C28D N3F C3F O3F -3.2(18) . . . . ?
C28D N3F C3F C26D 170.2(8) . . . . ?
C28D C29D C30D C31D 0.0 . . . . ?
C28D C36D N5D C35D 180.0 . . . . ?
C29D C28D C36D C32D 0.0 . . . . ?
C29D C28D C36D N5D 180.0 . . . . ?
C29D C30D C31D C32D 0.0 . . . . ?
C30D C31D C32D C36D 0.0 . . . . ?
C30D C31D C32D C33D 180.0 . . . . ?
C31D C32D C36D C28D 0.0 . . . . ?
C31D C32D C36D N5D 180.0 . . . . ?
C31D C32D C33D C34D 180.0 . . . . ?
C31D C32D C33D O1_10 -1.4(6) . . . . ?
C32D C36D N5D C35D 0.0 . . . . ?
C32D C33D O1_10 C1_10 178.8(9) . . . . ?
C36D C28D C29D C30D 0.0 . . . . ?
C36D C32D C33D C34D 0.0 . . . . ?
C36D C32D C33D O1_10 178.6(6) . . . . ?
C36D N5D C35D C4F 173.1(5) . . . . ?
C36D N5D C35D C34D 0.0 . . . . ?
N5D C35D C34D C33D 0.0 . . . . ?
C35D C34D C33D C32D 0.0 . . . . ?
C35D C34D C33D O1_10 -178.5(6) . . . . ?
C34D C33D O1_10 C1_10 -2.6(13) . . . . ?
C33D C32D C36D C28D 180.0 . . . . ?
C33D C32D C36D N5D 0.0 . . . . ?
C33D O1_10 C1_10 C2_10 -171.3(10) . . . . ?
C19D N2F C2F O2F -13.6(17) . . . . ?
C19D N2F C2F C17D 169.5(8) . . . . ?
C19D C20D C21D C22D 0.0 . . . . ?
C19D C27D N4D C26D 180.0 . . . . ?
C20D C19D C27D C23D 0.0 . . . . ?
C20D C19D C27D N4D 180.0 . . . . ?
C20D C21D C22D C23D 0.0 . . . . ?
C21D C22D C23D C27D 0.0 . . . . ?
C21D C22D C23D C24D 180.0 . . . . ?
C22D C23D C27D C19D 0.0 . . . . ?
C22D C23D C27D N4D 180.0 . . . . ?
C22D C23D C24D C25D 180.0 . . . . ?
C22D C23D C24D O1_9 -7.4(6) . . . . ?
C23D C27D N4D C26D 0.0 . . . . ?
C23D C24D O1_9 C1_9 -170.5(9) . . . . ?
C27D C19D C20D C21D 0.0 . . . . ?
C27D C23D C24D C25D 0.0 . . . . ?
C27D C23D C24D O1_9 172.6(6) . . . . ?
C27D N4D C26D C3F 173.4(6) . . . . ?
C27D N4D C26D C25D 0.0 . . . . ?
N4D C26D C25D C24D 0.0 . . . . ?
C26D C25D C24D C23D 0.0 . . . . ?
C26D C25D C24D O1_9 -172.5(7) . . . . ?
C25D C24D O1_9 C1_9 2.1(13) . . . . ?
C24D C23D C27D C19D 180.0 . . . . ?
C24D C23D C27D N4D 0.0 . . . . ?
C24D O1_9 C1_9 C2_9 170.1(11) . . . . ?
C41E N5E C37E C20F -179.4(6) . . . . ?
C41E N5E C37E C38E 0.0 . . . . ?
N5E C41E C40E C39E 0.0 . . . . ?
N5E C37E C38E C39E 0.0 . . . . ?
C37E C38E C39E O2E -179.0(7) . . . . ?
C37E C38E C39E C40E 0.0 . . . . ?
C38E C39E C40E C41E 0.0 . . . . ?
C40E C41E N5E C37E 0.0 . . . . ?
C28B N11C C18C O13C -0.2(15) . . . . ?
C28B N11C C18C C26B -176.6(7) . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C28B C36B N4B C35B 180.0 . . . . ?
C29B C28B C36B C32B 0.0 . . . . ?
C29B C28B C36B N4B 180.0 . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C30B C31B C32B C36B 0.0 . . . . ?
C30B C31B C32B C33B 180.0 . . . . ?
C31B C32B C36B C28B 0.0 . . . . ?
C31B C32B C36B N4B 180.0 . . . . ?
C31B C32B C33B C34B 180.0 . . . . ?
C31B C32B C33B O1_6 -0.8(5) . . . . ?
C32B C36B N4B C35B 0.0 . . . . ?
C32B C33B O1_6 C1_6 -175.5(7) . . . . ?
C36B C28B C29B C30B 0.0 . . . . ?
C36B C32B C33B C34B 0.0 . . . . ?
C36B C32B C33B O1_6 179.2(5) . . . . ?
C36B N4B C35B C19C -173.1(4) . . . . ?
C36B N4B C35B C34B 0.0 . . . . ?
N4B C35B C34B C33B 0.0 . . . . ?
C35B C34B C33B C32B 0.0 . . . . ?
C35B C34B C33B O1_6 -179.2(5) . . . . ?
C34B C33B O1_6 C1_6 3.7(10) . . . . ?
C33B C32B C36B C28B 180.0 . . . . ?
C33B C32B C36B N4B 0.0 . . . . ?
C33B O1_6 C1_6 C2_6 159.4(8) . . . . ?
C42B N13C C21C O15C 6.5(18) . . . . ?
C42B N13C C21C C41B -175.5(8) . . . . ?
C42B C43B C44B C45B 0.0 . . . . ?
C42B C50B N6B C49B 180.0 . . . . ?
C43B C42B C50B C46B 0.0 . . . . ?
C43B C42B C50B N6B 180.0 . . . . ?
C43B C44B C45B C46B 0.0 . . . . ?
C44B C45B C46B C50B 0.0 . . . . ?
C44B C45B C46B C47B 180.0 . . . . ?
C45B C46B C50B C42B 0.0 . . . . ?
C45B C46B C50B N6B 180.0 . . . . ?
C45B C46B C47B C48B 180.0 . . . . ?
C45B C46B C47B O1_7 4.0(6) . . . . ?
C46B C50B N6B C49B 0.0 . . . . ?
C46B C47B O1_7 C1_7 167.3(10) . . . . ?
C50B C42B C43B C44B 0.0 . . . . ?
C50B C46B C47B C48B 0.0 . . . . ?
C50B C46B C47B O1_7 -176.0(6) . . . . ?
C50B N6B C49B C22C -175.8(6) . . . . ?
C50B N6B C49B C48B 0.0 . . . . ?
N6B C49B C48B C47B 0.0 . . . . ?
C49B C48B C47B C46B 0.0 . . . . ?
C49B C48B C47B O1_7 175.8(6) . . . . ?
C48B C47B O1_7 C1_7 -8.6(13) . . . . ?
C47B C46B C50B C42B 180.0 . . . . ?
C47B C46B C50B N6B 0.0 . . . . ?
C47B O1_7 C1_7 C2_7 -166.8(10) . . . . ?
C13C O9C C12C C11C 179.2(7) . . . . ?
C13F O9F C12F C11F -164.3(7) . . . . ?
O2D N1D C1D C2D -37.3(11) . . . . ?
O2D N1D C1D C9D 148.9(8) . . . . ?
O1D N1D C1D C2D 144.1(13) . . . . ?
O1D N1D C1D C9D -29.7(17) . . . . ?
C60B C58B C57B C56B 179.8(9) . . . . ?
C2F N2F C19D C20D -13.4(13) . . . . ?
C2F N2F C19D C27D 178.4(9) . . . . ?
C2F C17D C16D C15D -172.0(6) . . . . ?
C1D C2D C3D C4D 0.0 . . . . ?
C1D C9D N2D C8D 180.0 . . . . ?
C2D C1D C9D C5D 0.0 . . . . ?
C2D C1D C9D N2D 180.0 . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
C3D C4D C5D C9D 0.0 . . . . ?
C3D C4D C5D C6D 180.0 . . . . ?
C4D C5D C9D C1D 0.0 . . . . ?
C4D C5D C9D N2D 180.0 . . . . ?
C4D C5D C6D C7D 180.0 . . . . ?
C4D C5D C6D O1_8 10.8(9) . . . . ?
C5D C9D N2D C8D 0.0 . . . . ?
C5D C6D O1_8 C1_8 176.6(12) . . . . ?
C9D C1D C2D C3D 0.0 . . . . ?
C9D C5D C6D C7D 0.0 . . . . ?
C9D C5D C6D O1_8 -169.2(9) . . . . ?
C9D N2D C8D C7D 0.0 . . . . ?
C9D N2D C8D C1F -179.3(7) . . . . ?
N2D C8D C7D C6D 0.0 . . . . ?
N2D C8D C1F N1F -10.8(12) . . . . ?
N2D C8D C1F O1F 164.5(9) . . . . ?
C8D C7D C6D C5D 0.0 . . . . ?
C8D C7D C6D O1_8 169.2(9) . . . . ?
C7D C8D C1F N1F 170.0(7) . . . . ?
C7D C8D C1F O1F -14.7(15) . . . . ?
C7D C6D O1_8 C1_8 7.3(18) . . . . ?
C6D C5D C9D C1D 180.0 . . . . ?
C6D C5D C9D N2D 0.0 . . . . ?
C6D O1_8 C1_8 C2_8 -179.2(13) . . . . ?
C1F N1F C10D C11D -20.3(12) . . . . ?
C1F N1F C10D C18D 168.4(9) . . . . ?
C1F C8D C7D C6D 179.2(8) . . . . ?
C61E O5E C60E O4E 1.4(16) . . . . ?
C61E O5E C60E C58E 176.1(10) . . . . ?
C8F N7F C9F C10F 179.6(8) . . . . ?
C8F C58D C57D C56D -169.5(5) . . . . ?
C61B O4B C60B C58B 178.5(18) . . . . ?
C61B O4B C60B O5B -4(3) . . . . ?
O1_1 C1_1 C2_1 C4_1 -64.5(11) . . . . ?
O1_1 C1_1 C2_1 C3_1 169.4(8) . . . . ?
O1_2 C1_2 C2_2 C3_2 54(2) . . . . ?
O1_2 C1_2 C2_2 C4_2 -175.6(14) . . . . ?
O1_3 C1_3 C2_3 C4_3 -170.5(14) . . . . ?
O1_3 C1_3 C2_3 C3_3 -42(2) . . . . ?
O1_4 C1_4 C2_4 C4_4 -57.3(19) . . . . ?
O1_4 C1_4 C2_4 C3_4 180.0(14) . . . . ?
O1_5 C1_5 C2_5 C4_5 63.6(13) . . . . ?
O1_5 C1_5 C2_5 C3_5 -56.9(13) . . . . ?
O1_6 C1_6 C2_6 C4_6 170.2(9) . . . . ?
O1_6 C1_6 C2_6 C3_6 -68.9(12) . . . . ?
O1_7 C1_7 C2_7 C4_7 61.5(16) . . . . ?
O1_7 C1_7 C2_7 C3_7 -175.9(12) . . . . ?
O1_8 C1_8 C2_8 C3_8 -64.4(18) . . . . ?
O1_8 C1_8 C2_8 C4_8 179.2(16) . . . . ?
O1_9 C1_9 C2_9 C3_9 69.4(16) . . . . ?
O1_9 C1_9 C2_9 C4_9 -51.8(18) . . . . ?
O1_10 C1_10 C2_10 C4_10 53(2) . . . . ?
O1_10 C1_10 C2_10 C3_10 -179.0(15) . . . . ?
O1_12 C1_12 C2_12 C4_12 64.4(17) . . . . ?
O1_12 C1_12 C2_12 C3_12 -174.9(13) . . . . ?
O1_13 C1_13 C2_13 C4_13 176.2(10) . . . . ?
O1_13 C1_13 C2_13 C3_13 -59.0(13) . . . . ?
O1_14 C1_14 C2_14 C3_14 -175(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.934 -0.076 -0.153 7644.1 1938.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitile, toluene, chloroform, water'
