# Electronic Supplementary Material (ESI) for ChemComm.
# 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_q8-hg-q8
_database_code_depnum_ccdc_archive 'CCDC 2194085'
loop_
_audit_author_name
_audit_author_address
'Barbara Wicher'
;Poznan Univeristy of Medical Sciences
Poland
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;
_audit_creation_date             2023-03-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C224 H225 Hg K N32 O40, 2(C H2 Cl2), 2(H2 O), [+solvent]'
_chemical_formula_sum            'C226 H233 Cl4 Hg K N32 O42'
_chemical_formula_weight         4450.92
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   43.956(8)
_cell_length_b                   18.100(3)
_cell_length_c                   34.426(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.362(3)
_cell_angle_gamma                90
_cell_volume                     25508(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7951
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      54.2
_cell_measurement_theta_min      12.6
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.559
_exptl_absorpt_coefficient_mu    2.194
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrystalClear-SM Expert 2.1 b43 (Rigaku, 2015)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             9264
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            55703
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        51.871
_diffrn_reflns_theta_max         51.871
_diffrn_reflns_theta_min         2.669
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  "'XtaLAB AFC11 (RCD3): quarter-chi single"
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           66.0
_diffrn_source_power             2.97
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9509
_reflns_number_total             14057
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b43 (Rigaku, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b43 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b43 (Rigaku, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.316
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1113
_refine_ls_number_reflns         14057
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.1192
_refine_ls_restrained_S_all      1.314
_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          0.3478
_refine_ls_wR_factor_ref         0.3589
_refine_special_details          
;The side chains and water molecules were refined isotropically.
Due to high uncertainty in the determination of the 
position of side chains' atoms, water and dichloromethane molecules, 
the hydrogen atoms' positions were not calculated. 
However, these atoms certainly are
involved in X-ray diffraction, so they were considered 
in SFAC calculations.  
Wide channels occupying about 24% 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 
6928 Ã?3 and 1169. Considering the high number of electrons
 calculated for the channels and the variety of solvents
 used for crystallization (dichloromethane, hexane, water)
 it is impossible to determine 
the solvent composition reliably. However, structure factors 
include contributions from the .fab file.,SQUEEZE
;
_vrf_THETM01_q8-hg-q8            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Due to crystal characteristics such as large volume fractions 
of disordered solvent molecules, decomposition after extraction from 
the mother liquor or disorder of the side chains,
 the diffraction intensity is weaker than expected
;
_vrf_PLAT023_q8-hg-q8            
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6].. 0.51 Ang-1
RESPONSE: Due to crystal characteristics such as large volume fractions 
of disordered solvent molecules, decomposition after extraction from 
the mother liquor or disorder of the side chains,
 the diffraction intensity is weaker than expected
;
_vrf_PLAT201_q8-hg-q8            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 41 Report
RESPONSE: The atoms of the side chains and water molecules 
are refined with isotropic displacement parameters
;
# end Validation Reply Form
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 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
 1.51 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
 1.51 with sigma of 0.001
 C3_1-C4_1
 C3_2-C4_2
 C3_3-C4_3
 C3_4-C4_4
 C3_5-C4_5
 C3_6-C4_6
 C3_7-C4_7
 C3_8-C4_8
 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
 1.41 with sigma of 0.01
 C20A-C18A
 1.51 with sigma of 0.02
 Cl2-C1R = Cl1-C1R
 1.75 with sigma of 0.002
3. Rigid bond restraints
 C69A, C61A, C62A, C63A, C64A, C65A, C66A, C67A, C68A, N14A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C72A, C73A, C71A, C79A, C74A, C76A, C75A, C78A, C77A, N16A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uiso(O1_6) = Uiso(C1_6) = Uiso(C2_6) = Uiso(C3_6) = Uiso(C4_6)
Uiso(C4_7) = Uiso(C3_7) = Uiso(C2_7) = Uiso(C1_7) = Uiso(O1_7)
Uiso(C2_2) = Uiso(C4_2) = Uiso(C3_2) = Uiso(C1_2)
Uiso(O1_2) = Uiso(C1_2) = Uiso(C2_2) = Uiso(C4_2) = Uiso(C3_2)
5. Others
 Fixed Sof: Hg1(0.5) H15A(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C7A(H7A), C12A(H12A), C13A(H13A), C14A(H14A),
 C17A(H17A), C22A(H22A), C23A(H23A), C24A(H24A), C27A(H27A), C32A(H32A),
 C33A(H33A), C34A(H34A), C37A(H37A), C42A(H42A), C43A(H43A), C44A(H44A),
 C47A(H47A), C52A(H52A), C53A(H53A), C54A(H54A), C57A(H57A), C62A(H62A),
 C63A(H63A), C64A(H64A), C67A(H67A), C72A(H72A), C73A(H73A), C74A(H74A),
 C77A(H77A), N3A(H3AA), N5A(H5A), N7A(H7AA), N9A(H9A), N11A(H11A), N13A(H13B),
 N15A(H15A)
6.b Naphthalene refined as free rotating group:
 C61A(C62A,C63A,C64A,C65A,C69A,N14A,C68A,C67A,C66A), C71A(C72A,C73A,C74A,C75A,
 C79A,N16A,C78A,C77A,C76A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.500000 0.5175(2) 0.750000 0.1193(13) Uani 1 2 d S T P A .
Hg1 Hg 0.51441(2) 0.28489(5) 0.74660(3) 0.0818(3) Uani 0.5 1 d . . P A -1
C1A C 0.7760(3) 0.2208(6) 0.7778(4) 0.090(3) Uani 1 1 d . . . . .
C2A C 0.7930(3) 0.1822(7) 0.8124(4) 0.099(3) Uani 1 1 d . . . . .
H2A H 0.797986 0.131641 0.810161 0.119 Uiso 1 1 calc R U . . .
C3A C 0.8032(3) 0.2151(7) 0.8507(4) 0.103(3) Uani 1 1 d . . . . .
H3A H 0.814122 0.187101 0.875181 0.123 Uiso 1 1 calc R U . . .
C4A C 0.7973(2) 0.2900(7) 0.8536(4) 0.091(3) Uani 1 1 d . . . . .
H4A H 0.805953 0.313927 0.879951 0.110 Uiso 1 1 calc R U . . .
C5A C 0.7790(3) 0.3305(7) 0.8184(4) 0.096(3) Uani 1 1 d . . . . .
C9A C 0.7678(2) 0.2958(6) 0.7787(3) 0.080(3) Uani 1 1 d . . . . .
N2A N 0.7479(2) 0.3295(5) 0.7432(3) 0.092(2) Uani 1 1 d . . . . .
C8A C 0.7403(2) 0.3998(6) 0.7464(4) 0.078(3) Uani 1 1 d . . . . .
C7A C 0.7510(3) 0.4404(6) 0.7832(4) 0.090(3) Uani 1 1 d . . . . .
H7A H 0.745113 0.490856 0.783284 0.108 Uiso 1 1 calc R U . . .
C6A C 0.7696(3) 0.4072(7) 0.8186(4) 0.089(3) Uani 1 1 d . . . . .
C10A C 0.7170(3) 0.4323(7) 0.7065(4) 0.091(3) Uani 1 1 d . . . . .
C11A C 0.6782(2) 0.3872(6) 0.6366(3) 0.082(3) Uani 1 1 d . . . . .
C12A C 0.6709(3) 0.4575(7) 0.6145(4) 0.110(4) Uani 1 1 d . . . . .
H12A H 0.679064 0.502883 0.628100 0.132 Uiso 1 1 calc R U . . .
C13A C 0.6513(3) 0.4546(7) 0.5724(4) 0.097(3) Uani 1 1 d . . . . .
H13A H 0.647414 0.499397 0.557002 0.116 Uiso 1 1 calc R U . . .
C14A C 0.6373(3) 0.3907(7) 0.5517(4) 0.105(3) Uani 1 1 d . . . . .
H14A H 0.623012 0.391130 0.523259 0.126 Uiso 1 1 calc R U . . .
C15A C 0.6455(3) 0.3242(7) 0.5754(4) 0.108(4) Uani 1 1 d . . . . .
C19A C 0.6648(2) 0.3244(6) 0.6173(4) 0.082(3) Uani 1 1 d . . . . .
N4A N 0.6699(2) 0.2606(6) 0.6415(3) 0.091(2) Uani 1 1 d . . . . .
C18A C 0.6575(3) 0.1995(6) 0.6235(4) 0.087(3) Uani 1 1 d D . . . .
C17A C 0.6388(3) 0.1919(7) 0.5822(4) 0.105(4) Uani 1 1 d . . . . .
H17A H 0.630417 0.144762 0.571350 0.126 Uiso 1 1 calc R U . . .
C16A C 0.6324(3) 0.2499(9) 0.5575(4) 0.120(4) Uani 1 1 d . . . . .
C20A C 0.6620(2) 0.1308(6) 0.6516(4) 0.085(3) Uani 1 1 d D . . . .
C21A C 0.6835(2) 0.1044(6) 0.7276(4) 0.087(3) Uani 1 1 d . . . . .
C22A C 0.6836(2) 0.0284(6) 0.7251(4) 0.091(3) Uani 1 1 d . . . . .
H22A H 0.676096 0.004093 0.698864 0.109 Uiso 1 1 calc R U . . .
C23A C 0.6954(3) -0.0129(7) 0.7631(5) 0.100(3) Uani 1 1 d . . . . .
H23A H 0.695202 -0.065326 0.761689 0.120 Uiso 1 1 calc R U . . .
C24A C 0.7069(3) 0.0206(7) 0.8013(5) 0.109(4) Uani 1 1 d . . . . .
H24A H 0.715422 -0.007882 0.826139 0.131 Uiso 1 1 calc R U . . .
C25A C 0.7058(2) 0.1018(6) 0.8030(4) 0.084(3) Uani 1 1 d . . . . .
C29A C 0.6932(2) 0.1397(5) 0.7668(3) 0.070(2) Uani 1 1 d . . . . .
N6A N 0.68969(17) 0.2153(5) 0.7660(3) 0.079(2) Uani 1 1 d . . . . .
C28A C 0.7002(2) 0.2490(6) 0.8030(4) 0.081(3) Uani 1 1 d . . . . .
C27A C 0.7145(2) 0.2148(6) 0.8406(3) 0.085(3) Uani 1 1 d . . . . .
H27A H 0.722439 0.242310 0.865798 0.102 Uiso 1 1 calc R U . . .
C26A C 0.7171(2) 0.1412(8) 0.8407(4) 0.095(3) Uani 1 1 d . . . . .
C30A C 0.6933(2) 0.3325(6) 0.8020(4) 0.075(3) Uani 1 1 d . . . . .
C31A C 0.6625(3) 0.4270(5) 0.7539(4) 0.088(3) Uani 1 1 d . . . . .
C32A C 0.6743(3) 0.4929(7) 0.7780(4) 0.097(3) Uani 1 1 d . . . . .
H32A H 0.688951 0.488612 0.806067 0.116 Uiso 1 1 calc R U . . .
C33A C 0.6648(3) 0.5627(6) 0.7612(4) 0.097(3) Uani 1 1 d . . . . .
H33A H 0.673400 0.605281 0.777653 0.116 Uiso 1 1 calc R U . . .
C34A C 0.6436(4) 0.5707(7) 0.7218(5) 0.107(4) Uani 1 1 d . . . . .
H34A H 0.637281 0.618994 0.711067 0.129 Uiso 1 1 calc R U . . .
C35A C 0.6307(3) 0.5110(6) 0.6968(4) 0.097(3) Uani 1 1 d . . . . .
C39A C 0.6385(2) 0.4359(6) 0.7112(3) 0.080(3) Uani 1 1 d . . . . .
N8A N 0.6265(2) 0.3745(4) 0.6898(3) 0.079(2) Uani 1 1 d . . . . .
C38A C 0.6056(3) 0.3827(6) 0.6521(3) 0.080(3) Uani 1 1 d . . . . .
C37A C 0.5970(3) 0.4530(8) 0.6323(4) 0.106(4) Uani 1 1 d . . . . .
H37A H 0.582302 0.456637 0.604196 0.127 Uiso 1 1 calc R U . . .
C36A C 0.6098(3) 0.5128(7) 0.6540(4) 0.100(3) Uani 1 1 d . . . . .
C40A C 0.5901(3) 0.3136(8) 0.6291(4) 0.099(3) Uani 1 1 d . . . . .
C41A C 0.5854(2) 0.1789(7) 0.6442(4) 0.082(3) Uani 1 1 d . . . . .
C42A C 0.5724(2) 0.1545(8) 0.6057(3) 0.092(3) Uani 1 1 d . . . . .
H42A H 0.565784 0.187800 0.582784 0.110 Uiso 1 1 calc R U . . .
C43A C 0.5687(3) 0.0788(9) 0.5994(4) 0.105(4) Uani 1 1 d . . . . .
H43A H 0.560229 0.060274 0.571713 0.126 Uiso 1 1 calc R U . . .
C44A C 0.5770(3) 0.0299(8) 0.6322(5) 0.114(4) Uani 1 1 d . . . . .
H44A H 0.573558 -0.021566 0.627222 0.137 Uiso 1 1 calc R U . . .
C45A C 0.5905(2) 0.0570(7) 0.6728(4) 0.093(3) Uani 1 1 d . . . . .
C49A C 0.5930(2) 0.1323(6) 0.6794(3) 0.074(2) Uani 1 1 d . . . . .
N10A N 0.60489(19) 0.1632(4) 0.7175(3) 0.084(2) Uani 1 1 d . . . . .
C48A C 0.6136(3) 0.1202(6) 0.7507(4) 0.088(3) Uani 1 1 d . . . . .
C47A C 0.6126(3) 0.0399(6) 0.7475(4) 0.091(3) Uani 1 1 d . . . . .
H47A H 0.620011 0.009475 0.771671 0.110 Uiso 1 1 calc R U . . .
C46A C 0.6007(3) 0.0108(6) 0.7094(5) 0.103(4) Uani 1 1 d . . . . .
C50A C 0.6259(3) 0.1561(7) 0.7940(4) 0.084(3) Uani 1 1 d . . . . .
C51A C 0.6293(2) 0.2788(6) 0.8238(3) 0.079(3) Uani 1 1 d . . . . .
C52A C 0.6501(3) 0.2662(6) 0.8639(4) 0.089(3) Uani 1 1 d . . . . .
H52A H 0.656709 0.216955 0.872260 0.107 Uiso 1 1 calc R U . . .
C53A C 0.6621(3) 0.3234(9) 0.8932(4) 0.104(3) Uani 1 1 d . . . . .
H53A H 0.676993 0.313346 0.920622 0.125 Uiso 1 1 calc R U . . .
C54A C 0.6518(3) 0.3926(8) 0.8815(4) 0.105(3) Uani 1 1 d . . . . .
H54A H 0.660348 0.431507 0.900944 0.126 Uiso 1 1 calc R U . . .
C55A C 0.6290(3) 0.4104(7) 0.8415(4) 0.092(3) Uani 1 1 d . . . . .
C59A C 0.6178(2) 0.3560(6) 0.8129(3) 0.082(3) Uani 1 1 d . . . . .
N12A N 0.5952(2) 0.3661(5) 0.7728(3) 0.087(2) Uani 1 1 d . . . . .
C58A C 0.5856(3) 0.4331(7) 0.7625(4) 0.092(3) Uani 1 1 d . . . . .
C57A C 0.5952(3) 0.4953(8) 0.7887(5) 0.106(4) Uani 1 1 d . . . . .
H57A H 0.586366 0.543011 0.779963 0.127 Uiso 1 1 calc R U . . .
C56A C 0.6177(3) 0.4827(8) 0.8269(5) 0.104(4) Uani 1 1 d . . . . .
C60A C 0.5594(3) 0.4430(10) 0.7207(5) 0.116(4) Uani 1 1 d . . . . .
C61A C 0.52740(14) 0.3716(4) 0.6581(2) 0.117(3) Uani 1 1 d G U . . .
C62A C 0.51849(18) 0.4254(4) 0.6272(3) 0.144(4) Uani 1 1 d G U . . .
H62A H 0.525138 0.475170 0.634008 0.173 Uiso 1 1 calc R U . . .
C63A C 0.49984(18) 0.4064(5) 0.5863(2) 0.161(5) Uani 1 1 d G U . . .
H63A H 0.493753 0.443189 0.565146 0.193 Uiso 1 1 calc R U . . .
C64A C 0.49011(15) 0.3336(5) 0.57629(16) 0.163(5) Uani 1 1 d G U . . .
H64A H 0.477370 0.320574 0.548329 0.196 Uiso 1 1 calc R U . . .
C65A C 0.49902(11) 0.2797(4) 0.60720(14) 0.133(4) Uani 1 1 d G U . . .
C69A C 0.51767(10) 0.2987(4) 0.64811(14) 0.111(3) Uani 1 1 d G U . . .
N14A N 0.52658(13) 0.2449(4) 0.67902(15) 0.101(2) Uani 1 1 d G U . . .
C68A C 0.51685(15) 0.1720(4) 0.6690(2) 0.122(3) Uani 1 1 d G U . . .
C67A C 0.49820(17) 0.1530(4) 0.6281(3) 0.136(4) Uani 1 1 d G U . . .
H67A H 0.491553 0.103264 0.621304 0.163 Uiso 1 1 calc R U . . .
C66A C 0.48929(15) 0.2069(5) 0.59721(19) 0.151(5) Uani 1 1 d G U . . .
C70A C 0.5252(3) 0.1207(10) 0.7052(5) 0.109(4) Uani 1 1 d . . . . .
C71A C 0.54464(14) 0.1218(4) 0.78213(19) 0.108(3) Uani 1 1 d G U . . .
C72A C 0.55284(18) 0.0477(3) 0.7900(3) 0.132(4) Uani 1 1 d G U . . .
H72A H 0.546160 0.012953 0.767733 0.158 Uiso 1 1 calc R U . . .
C73A C 0.57080(18) 0.0243(3) 0.8303(3) 0.148(5) Uani 1 1 d G U . . .
H73A H 0.576405 -0.026358 0.835647 0.177 Uiso 1 1 calc R U . . .
C74A C 0.58058(16) 0.0751(3) 0.8628(2) 0.139(4) Uani 1 1 d G U . . .
H74A H 0.592855 0.059129 0.890386 0.166 Uiso 1 1 calc R U . . .
C75A C 0.57238(11) 0.1492(3) 0.85499(17) 0.116(3) Uani 1 1 d G U . . .
C79A C 0.55442(10) 0.1726(3) 0.81465(16) 0.103(3) Uani 1 1 d G U . . .
N16A N 0.54622(12) 0.2467(3) 0.80682(18) 0.101(2) Uani 1 1 d G U . . .
C78A C 0.55599(15) 0.2975(3) 0.8393(2) 0.106(3) Uani 1 1 d G U . . .
C77A C 0.57396(16) 0.2741(4) 0.8797(2) 0.118(3) Uani 1 1 d G U . . .
H77A H 0.580637 0.308845 0.901900 0.142 Uiso 1 1 calc R U . . .
C76A C 0.58215(15) 0.2000(4) 0.88750(16) 0.122(4) Uani 1 1 d G U . . .
C80A C 0.5439(4) 0.3766(10) 0.8277(7) 0.130(6) Uani 1 1 d . . . . .
N1A N 0.7677(3) 0.1854(5) 0.7355(3) 0.095(3) Uani 1 1 d . . . . .
N3A N 0.7004(2) 0.3817(5) 0.6775(3) 0.085(2) Uani 1 1 d . . . . .
H3AA H 0.704447 0.335821 0.686280 0.103 Uiso 1 1 calc R U . . .
N5A N 0.67249(18) 0.1486(4) 0.6922(3) 0.083(2) Uani 1 1 d . . . . .
H5A H 0.672410 0.196241 0.697201 0.099 Uiso 1 1 calc R U . . .
N7A N 0.67244(19) 0.3579(5) 0.7663(3) 0.078(2) Uani 1 1 d . . . . .
H7AA H 0.663507 0.323715 0.747421 0.094 Uiso 1 1 calc R U . . .
N9A N 0.59507(19) 0.2529(6) 0.6549(3) 0.093(3) Uani 1 1 d . . . . .
H9A H 0.605723 0.261413 0.681576 0.112 Uiso 1 1 calc R U . . .
N11A N 0.61908(19) 0.2289(5) 0.7929(3) 0.083(2) Uani 1 1 d . . . . .
H11A H 0.606137 0.245981 0.768533 0.099 Uiso 1 1 calc R U . . .
N13A N 0.5500(2) 0.3793(7) 0.6977(3) 0.111(3) Uani 1 1 d . . . . .
H13B H 0.559661 0.338452 0.709888 0.133 Uiso 1 1 calc R U . . .
N15A N 0.53211(19) 0.1520(6) 0.7417(4) 0.103(3) Uani 1 1 d . . . . .
H15A H 0.528280 0.199764 0.740744 0.124 Uiso 0.5 1 calc R U P A 2
O1A O 0.7821(3) 0.2095(5) 0.7131(3) 0.134(3) Uani 1 1 d . . . . .
O2A O 0.7493(2) 0.1356(6) 0.7276(3) 0.134(3) Uani 1 1 d . . . . .
O3A O 0.71315(18) 0.5001(4) 0.7019(2) 0.106(2) Uani 1 1 d . . . . .
O4A O 0.65676(18) 0.0696(4) 0.6376(2) 0.102(2) Uani 1 1 d . . . . .
O5A O 0.70687(17) 0.3685(4) 0.8337(2) 0.096(2) Uani 1 1 d . . . . .
O6A O 0.5748(2) 0.3127(4) 0.5916(3) 0.108(2) Uani 1 1 d . . . . .
O7A O 0.63989(15) 0.1204(4) 0.8250(2) 0.0899(19) Uani 1 1 d . . . . .
O8A O 0.5479(2) 0.5057(5) 0.7103(3) 0.137(3) Uani 1 1 d . . . . .
O9A O 0.5235(2) 0.0557(7) 0.6983(3) 0.138(3) Uani 1 1 d . . . . .
O10A O 0.5565(2) 0.4224(6) 0.8542(4) 0.147(4) Uani 1 1 d . . . . .
O11A O 0.5229(3) 0.3860(5) 0.7914(3) 0.147(4) Uani 1 1 d . . . . .
Cl1 Cl 0.67308(15) -0.0272(4) 0.93660(17) 0.226(2) Uani 1 1 d D . . . .
Cl2 Cl 0.64705(12) -0.0822(3) 0.85379(16) 0.1811(17) Uani 1 1 d D . . . .
C1R C 0.6650(4) -0.0053(4) 0.88429(17) 0.161(6) Uani 1 1 d D . . . .
O1W O 0.5465(3) 0.6780(7) 0.7464(3) 0.174(4) Uiso 1 1 d . . . . .
O2W O 0.5332(4) 0.5587(10) 0.8353(6) 0.272(7) Uiso 1 1 d . . . . .
O1_1 O 0.78054(17) 0.4400(4) 0.8566(2) 0.103(2) Uiso 1 1 d D . . . .
C1_1 C 0.7689(3) 0.5117(5) 0.8596(3) 0.102(3) Uiso 1 1 d D . . . .
C2_1 C 0.7805(3) 0.5284(7) 0.9057(3) 0.144(5) Uiso 1 1 d D . . . .
C3_1 C 0.7655(4) 0.4798(7) 0.9296(4) 0.156(5) Uiso 1 1 d D . . . .
C4_1 C 0.7732(5) 0.6096(7) 0.9072(6) 0.203(7) Uiso 1 1 d D . . . .
O1_2 O 0.6146(3) 0.2543(7) 0.5145(4) 0.172(2) Uiso 1 1 d D . . . .
C1_2 C 0.6066(4) 0.1857(8) 0.4937(4) 0.172(2) Uiso 1 1 d D . . . .
C2_2 C 0.5983(3) 0.1928(7) 0.4472(4) 0.172(2) Uiso 1 1 d D . . . .
C3_2 C 0.5932(4) 0.1146(7) 0.4308(5) 0.172(2) Uiso 1 1 d D . . . .
C4_2 C 0.5660(3) 0.2333(8) 0.4320(5) 0.172(2) Uiso 1 1 d D . . . .
O1_3 O 0.73054(18) 0.1008(4) 0.8770(2) 0.112(2) Uiso 1 1 d D . . . .
C1_3 C 0.7416(3) 0.1375(6) 0.9164(3) 0.117(4) Uiso 1 1 d D . . . .
C2_3 C 0.7574(2) 0.0843(6) 0.9518(3) 0.115(4) Uiso 1 1 d D . . . .
C3_3 C 0.7854(3) 0.0431(8) 0.9463(5) 0.165(6) Uiso 1 1 d D . . . .
C4_3 C 0.7678(4) 0.1247(8) 0.9930(4) 0.157(5) Uiso 1 1 d D . . . .
O1_4 O 0.6026(2) 0.5828(5) 0.6376(3) 0.124(2) Uiso 1 1 d D . . . .
C1_4 C 0.5838(3) 0.5919(6) 0.5946(3) 0.124(4) Uiso 1 1 d D . . . .
C2_4 C 0.5822(4) 0.6732(6) 0.5841(4) 0.204(7) Uiso 1 1 d D . . . .
C3_4 C 0.5672(5) 0.6849(12) 0.5375(4) 0.209(8) Uiso 1 1 d D . . . .
C4_4 C 0.5648(4) 0.7143(8) 0.6080(4) 0.159(5) Uiso 1 1 d D . . . .
O1_5 O 0.59880(18) -0.0629(4) 0.7023(2) 0.111(2) Uiso 1 1 d D . . . .
C1_5 C 0.6126(3) -0.1083(6) 0.7377(3) 0.125(4) Uiso 1 1 d D . . . .
C2_5 C 0.6147(3) -0.1848(6) 0.7213(4) 0.151(5) Uiso 1 1 d D . . . .
C3_5 C 0.6378(3) -0.1877(9) 0.6979(4) 0.156(5) Uiso 1 1 d D . . . .
C4_5 C 0.6271(5) -0.2333(10) 0.7596(5) 0.199(7) Uiso 1 1 d D . . . .
O1_6 O 0.6313(3) 0.5361(7) 0.8570(4) 0.165(2) Uiso 1 1 d D . . . .
C1_6 C 0.6220(3) 0.6113(7) 0.8462(4) 0.165(2) Uiso 1 1 d D . . . .
C2_6 C 0.6473(3) 0.6570(7) 0.8790(4) 0.165(2) Uiso 1 1 d D . . . .
C3_6 C 0.6822(3) 0.6379(9) 0.8850(5) 0.165(2) Uiso 1 1 d D . . . .
C4_6 C 0.6405(4) 0.7377(7) 0.8683(5) 0.165(2) Uiso 1 1 d D . . . .
O1_7 O 0.4704(4) 0.1830(10) 0.5569(5) 0.227(4) Uiso 1 1 d D . . . .
C1_7 C 0.4602(5) 0.1090(11) 0.5465(5) 0.227(4) Uiso 1 1 d D . . . .
C2_7 C 0.4352(4) 0.0988(9) 0.5031(5) 0.227(4) Uiso 1 1 d D . . . .
C3_7 C 0.4210(5) 0.0219(10) 0.4981(7) 0.227(4) Uiso 1 1 d D . . . .
C4_7 C 0.4609(4) 0.1040(12) 0.4837(6) 0.227(4) Uiso 1 1 d D . . . .
O1_8 O 0.6021(2) 0.1766(5) 0.9262(3) 0.140(3) Uiso 1 1 d D . . . .
C1_8 C 0.6167(3) 0.2316(7) 0.9563(4) 0.142(5) Uiso 1 1 d D . . . .
C2_8 C 0.6431(3) 0.1926(9) 0.9913(4) 0.197(7) Uiso 1 1 d D . . . .
C3_8 C 0.6683(4) 0.1608(10) 0.9757(5) 0.183(6) Uiso 1 1 d D . . . .
C4_8 C 0.6561(5) 0.2516(11) 1.0242(6) 0.232(9) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 Hg1 4.265(4) . ?
K1 C60A 3.401(12) 2_656 ?
K1 C60A 3.401(12) . ?
K1 O8A 2.904(9) 2_656 ?
K1 O8A 2.904(9) . ?
K1 O11A 2.768(10) 2_656 ?
K1 O11A 2.768(10) . ?
K1 O2W 2.862(18) 2_656 ?
K1 O2W 2.862(18) . ?
Hg1 N14A 2.670(5) . ?
Hg1 N16A 2.149(5) . ?
Hg1 N15A 2.554(10) . ?
Hg1 O11A 2.336(11) . ?
C1A C2A 1.350(14) . ?
C1A C9A 1.407(14) . ?
C1A N1A 1.509(14) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.365(15) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.390(14) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.396(14) . ?
C5A C9A 1.419(14) . ?
C5A C6A 1.449(15) . ?
C9A N2A 1.359(12) . ?
N2A C8A 1.330(12) . ?
C8A C7A 1.391(14) . ?
C8A C10A 1.502(14) . ?
C7A H7A 0.9500 . ?
C7A C6A 1.336(14) . ?
C6A O1_1 1.355(12) . ?
C10A N3A 1.356(13) . ?
C10A O3A 1.242(12) . ?
C11A C12A 1.457(15) . ?
C11A C19A 1.340(13) . ?
C11A N3A 1.393(12) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.389(15) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.381(15) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.425(15) . ?
C15A C19A 1.384(15) . ?
C15A C16A 1.504(18) . ?
C19A N4A 1.391(13) . ?
N4A C18A 1.287(12) . ?
C18A C17A 1.366(15) . ?
C18A C20A 1.543(12) . ?
C17A H17A 0.9500 . ?
C17A C16A 1.316(16) . ?
C16A O1_2 1.402(16) . ?
C20A N5A 1.339(12) . ?
C20A O4A 1.197(11) . ?
C21A C22A 1.378(13) . ?
C21A C29A 1.411(14) . ?
C21A N5A 1.391(12) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.428(15) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.368(16) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.473(15) . ?
C25A C29A 1.352(13) . ?
C25A C26A 1.404(15) . ?
C29A N6A 1.377(11) . ?
N6A C28A 1.335(12) . ?
C28A C27A 1.364(14) . ?
C28A C30A 1.540(14) . ?
C27A H27A 0.9500 . ?
C27A C26A 1.335(14) . ?
C26A O1_3 1.382(12) . ?
C30A N7A 1.319(12) . ?
C30A O5A 1.224(11) . ?
C31A C32A 1.438(14) . ?
C31A C39A 1.472(14) . ?
C31A N7A 1.342(12) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.389(15) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.344(15) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.367(16) . ?
C35A C39A 1.444(14) . ?
C35A C36A 1.425(16) . ?
C39A N8A 1.332(12) . ?
N8A C38A 1.298(12) . ?
C38A C37A 1.427(15) . ?
C38A C40A 1.504(16) . ?
C37A H37A 0.9500 . ?
C37A C36A 1.320(16) . ?
C36A O1_4 1.376(12) . ?
C40A N9A 1.380(15) . ?
C40A O6A 1.217(13) . ?
C41A C42A 1.315(13) . ?
C41A C49A 1.411(14) . ?
C41A N9A 1.412(13) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.387(16) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.374(16) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.395(15) . ?
C45A C49A 1.378(14) . ?
C45A C46A 1.439(16) . ?
C49A N10A 1.345(12) . ?
N10A C48A 1.320(12) . ?
C48A C47A 1.457(14) . ?
C48A C50A 1.534(14) . ?
C47A H47A 0.9500 . ?
C47A C46A 1.332(15) . ?
C46A O1_5 1.353(12) . ?
C50A N11A 1.349(13) . ?
C50A O7A 1.206(11) . ?
C51A C52A 1.368(14) . ?
C51A C59A 1.487(14) . ?
C51A N11A 1.344(12) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.408(15) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.342(16) . ?
C54A H54A 0.9500 . ?
C54A C55A 1.414(16) . ?
C55A C59A 1.352(14) . ?
C55A C56A 1.424(16) . ?
C59A N12A 1.389(12) . ?
N12A C58A 1.291(13) . ?
C58A C57A 1.408(16) . ?
C58A C60A 1.488(17) . ?
C57A H57A 0.9500 . ?
C57A C56A 1.346(16) . ?
C56A O1_6 1.385(15) . ?
C60A N13A 1.375(17) . ?
C60A O8A 1.241(14) . ?
C61A C62A 1.3900 . ?
C61A C69A 1.3900 . ?
C61A N13A 1.370(12) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.3900 . ?
C63A H63A 0.9500 . ?
C63A C64A 1.3900 . ?
C64A H64A 0.9500 . ?
C64A C65A 1.3900 . ?
C65A C69A 1.3900 . ?
C65A C66A 1.3900 . ?
C69A N14A 1.3900 . ?
N14A C68A 1.3900 . ?
C68A C67A 1.3900 . ?
C68A C70A 1.489(15) . ?
C67A H67A 0.9500 . ?
C67A C66A 1.3900 . ?
C66A O1_7 1.401(17) . ?
C70A N15A 1.307(15) . ?
C70A O9A 1.198(15) . ?
C71A C72A 1.3900 . ?
C71A C79A 1.3900 . ?
C71A N15A 1.409(12) . ?
C72A H72A 0.9500 . ?
C72A C73A 1.3900 . ?
C73A H73A 0.9500 . ?
C73A C74A 1.3900 . ?
C74A H74A 0.9500 . ?
C74A C75A 1.3900 . ?
C75A C79A 1.3900 . ?
C75A C76A 1.3900 . ?
C79A N16A 1.3900 . ?
N16A C78A 1.3900 . ?
C78A C77A 1.3900 . ?
C78A C80A 1.528(16) . ?
C77A H77A 0.9500 . ?
C77A C76A 1.3900 . ?
C76A O1_8 1.369(10) . ?
C80A O10A 1.21(2) . ?
C80A O11A 1.265(18) . ?
N1A O1A 1.241(11) . ?
N1A O2A 1.174(10) . ?
N3A H3AA 0.8800 . ?
N5A H5A 0.8800 . ?
N7A H7AA 0.8800 . ?
N9A H9A 0.8800 . ?
N11A H11A 0.8800 . ?
N13A H13B 0.8800 . ?
N15A H15A 0.8800 . ?
Cl1 C1R 1.749(2) . ?
Cl2 C1R 1.749(2) . ?
O1_1 C1_1 1.413(8) . ?
C1_1 C2_1 1.5100(11) . ?
C2_1 C3_1 1.5100(11) . ?
C2_1 C4_1 1.5101(11) . ?
O1_2 C1_2 1.412(9) . ?
C1_2 C2_2 1.5099(11) . ?
C2_2 C3_2 1.5103(11) . ?
C2_2 C4_2 1.5100(11) . ?
O1_3 C1_3 1.425(8) . ?
C1_3 C2_3 1.5103(11) . ?
C2_3 C3_3 1.5099(11) . ?
C2_3 C4_3 1.5101(11) . ?
O1_4 C1_4 1.418(8) . ?
C1_4 C2_4 1.5100(11) . ?
C2_4 C3_4 1.5102(11) . ?
C2_4 C4_4 1.5101(11) . ?
O1_5 C1_5 1.412(8) . ?
C1_5 C2_5 1.5101(11) . ?
C2_5 C3_5 1.5100(11) . ?
C2_5 C4_5 1.5102(11) . ?
O1_6 C1_6 1.431(9) . ?
C1_6 C2_6 1.5101(11) . ?
C2_6 C3_6 1.5100(11) . ?
C2_6 C4_6 1.5100(11) . ?
O1_7 C1_7 1.417(10) . ?
C1_7 C2_7 1.5103(11) . ?
C2_7 C3_7 1.5102(11) . ?
C2_7 C4_7 1.5102(11) . ?
O1_8 C1_8 1.412(9) . ?
C1_8 C2_8 1.5100(11) . ?
C2_8 C3_8 1.5101(11) . ?
C2_8 C4_8 1.5100(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C60A K1 Hg1 57.5(3) . . ?
C60A K1 Hg1 75.8(3) 2_656 . ?
C60A K1 C60A 133.3(6) 2_656 . ?
O8A K1 Hg1 77.0(2) . . ?
O8A K1 Hg1 94.6(2) 2_656 . ?
O8A K1 C60A 151.2(4) 2_656 . ?
O8A K1 C60A 151.2(4) . 2_656 ?
O8A K1 C60A 20.8(2) . . ?
O8A K1 C60A 20.8(3) 2_656 2_656 ?
O8A K1 O8A 171.6(4) . 2_656 ?
O11A K1 Hg1 33.6(3) 2_656 . ?
O11A K1 Hg1 30.2(2) . . ?
O11A K1 C60A 71.4(4) . 2_656 ?
O11A K1 C60A 71.4(4) 2_656 . ?
O11A K1 C60A 68.8(3) 2_656 2_656 ?
O11A K1 C60A 68.8(3) . . ?
O11A K1 O8A 89.4(3) 2_656 2_656 ?
O11A K1 O8A 83.3(3) 2_656 . ?
O11A K1 O8A 89.4(3) . . ?
O11A K1 O8A 83.4(3) . 2_656 ?
O11A K1 O11A 61.5(5) . 2_656 ?
O11A K1 O2W 75.0(4) 2_656 2_656 ?
O11A K1 O2W 135.0(5) 2_656 . ?
O11A K1 O2W 75.0(4) . . ?
O11A K1 O2W 135.0(5) . 2_656 ?
O2W K1 Hg1 105.1(4) . . ?
O2W K1 Hg1 104.7(4) 2_656 . ?
O2W K1 C60A 104.4(5) 2_656 2_656 ?
O2W K1 C60A 87.6(4) . 2_656 ?
O2W K1 C60A 104.4(5) . . ?
O2W K1 C60A 87.6(4) 2_656 . ?
O2W K1 O8A 73.9(4) 2_656 . ?
O2W K1 O8A 108.4(4) 2_656 2_656 ?
O2W K1 O8A 73.9(4) . 2_656 ?
O2W K1 O8A 108.4(4) . . ?
O2W K1 O2W 149.8(8) . 2_656 ?
N14A Hg1 K1 111.75(14) . . ?
N16A Hg1 K1 109.99(17) . . ?
N16A Hg1 N14A 119.13(19) . . ?
N16A Hg1 N15A 69.8(3) . . ?
N16A Hg1 O11A 73.9(3) . . ?
N15A Hg1 K1 169.67(18) . . ?
N15A Hg1 N14A 61.6(3) . . ?
O11A Hg1 K1 36.6(2) . . ?
O11A Hg1 N14A 138.9(3) . . ?
O11A Hg1 N15A 143.5(4) . . ?
C2A C1A C9A 123.0(11) . . ?
C2A C1A N1A 119.6(10) . . ?
C9A C1A N1A 117.2(10) . . ?
C1A C2A H2A 119.8 . . ?
C1A C2A C3A 120.5(12) . . ?
C3A C2A H2A 119.8 . . ?
C2A C3A H3A 120.3 . . ?
C2A C3A C4A 119.4(11) . . ?
C4A C3A H3A 120.3 . . ?
C3A C4A H4A 119.6 . . ?
C3A C4A C5A 120.9(11) . . ?
C5A C4A H4A 119.6 . . ?
C4A C5A C9A 119.6(11) . . ?
C4A C5A C6A 125.0(12) . . ?
C9A C5A C6A 115.4(11) . . ?
C1A C9A C5A 116.4(10) . . ?
N2A C9A C1A 120.0(10) . . ?
N2A C9A C5A 123.4(10) . . ?
C8A N2A C9A 117.0(10) . . ?
N2A C8A C7A 124.6(10) . . ?
N2A C8A C10A 114.0(10) . . ?
C7A C8A C10A 121.3(10) . . ?
C8A C7A H7A 120.5 . . ?
C6A C7A C8A 119.0(10) . . ?
C6A C7A H7A 120.5 . . ?
C7A C6A C5A 120.4(10) . . ?
C7A C6A O1_1 124.5(11) . . ?
O1_1 C6A C5A 115.0(11) . . ?
N3A C10A C8A 114.5(10) . . ?
O3A C10A C8A 121.2(11) . . ?
O3A C10A N3A 124.2(11) . . ?
C19A C11A C12A 120.6(11) . . ?
C19A C11A N3A 117.3(10) . . ?
N3A C11A C12A 122.0(11) . . ?
C11A C12A H12A 121.7 . . ?
C13A C12A C11A 116.6(12) . . ?
C13A C12A H12A 121.7 . . ?
C12A C13A H13A 117.9 . . ?
C14A C13A C12A 124.1(11) . . ?
C14A C13A H13A 117.9 . . ?
C13A C14A H14A 122.0 . . ?
C13A C14A C15A 116.0(12) . . ?
C15A C14A H14A 122.0 . . ?
C14A C15A C16A 122.8(13) . . ?
C19A C15A C14A 121.8(12) . . ?
C19A C15A C16A 115.3(11) . . ?
C11A C19A C15A 120.7(11) . . ?
C11A C19A N4A 117.5(11) . . ?
C15A C19A N4A 121.8(11) . . ?
C18A N4A C19A 118.5(10) . . ?
N4A C18A C17A 125.1(10) . . ?
N4A C18A C20A 117.2(11) . . ?
C17A C18A C20A 117.5(11) . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A C18A 119.9(13) . . ?
C16A C17A H17A 120.0 . . ?
C17A C16A C15A 119.3(12) . . ?
C17A C16A O1_2 129.4(14) . . ?
O1_2 C16A C15A 111.4(13) . . ?
N5A C20A C18A 112.1(10) . . ?
O4A C20A C18A 122.1(11) . . ?
O4A C20A N5A 125.8(10) . . ?
C22A C21A C29A 120.3(10) . . ?
C22A C21A N5A 121.8(11) . . ?
N5A C21A C29A 117.8(9) . . ?
C21A C22A H22A 120.9 . . ?
C21A C22A C23A 118.3(11) . . ?
C23A C22A H22A 120.9 . . ?
C22A C23A H23A 118.9 . . ?
C24A C23A C22A 122.2(11) . . ?
C24A C23A H23A 118.9 . . ?
C23A C24A H24A 120.8 . . ?
C23A C24A C25A 118.3(11) . . ?
C25A C24A H24A 120.8 . . ?
C29A C25A C24A 118.5(11) . . ?
C29A C25A C26A 118.9(10) . . ?
C26A C25A C24A 122.6(12) . . ?
C25A C29A C21A 122.1(10) . . ?
C25A C29A N6A 122.0(10) . . ?
N6A C29A C21A 115.9(9) . . ?
C28A N6A C29A 115.9(9) . . ?
N6A C28A C27A 125.4(10) . . ?
N6A C28A C30A 115.4(10) . . ?
C27A C28A C30A 119.1(11) . . ?
C28A C27A H27A 121.1 . . ?
C26A C27A C28A 117.7(11) . . ?
C26A C27A H27A 121.1 . . ?
C27A C26A C25A 120.1(10) . . ?
C27A C26A O1_3 122.6(12) . . ?
O1_3 C26A C25A 117.2(12) . . ?
N7A C30A C28A 115.3(10) . . ?
O5A C30A C28A 118.3(11) . . ?
O5A C30A N7A 126.4(10) . . ?
C32A C31A C39A 117.5(10) . . ?
N7A C31A C32A 125.5(11) . . ?
N7A C31A C39A 116.9(9) . . ?
C31A C32A H32A 119.2 . . ?
C33A C32A C31A 121.6(11) . . ?
C33A C32A H32A 119.2 . . ?
C32A C33A H33A 119.6 . . ?
C34A C33A C32A 120.7(11) . . ?
C34A C33A H33A 119.6 . . ?
C33A C34A H34A 119.2 . . ?
C33A C34A C35A 121.6(12) . . ?
C35A C34A H34A 119.2 . . ?
C34A C35A C39A 122.5(12) . . ?
C34A C35A C36A 126.5(12) . . ?
C36A C35A C39A 111.0(11) . . ?
C35A C39A C31A 116.0(11) . . ?
N8A C39A C31A 117.1(10) . . ?
N8A C39A C35A 126.9(11) . . ?
C38A N8A C39A 116.8(9) . . ?
N8A C38A C37A 123.2(11) . . ?
N8A C38A C40A 116.9(10) . . ?
C37A C38A C40A 119.9(12) . . ?
C38A C37A H37A 120.8 . . ?
C36A C37A C38A 118.5(12) . . ?
C36A C37A H37A 120.8 . . ?
C37A C36A C35A 123.3(11) . . ?
C37A C36A O1_4 122.4(13) . . ?
O1_4 C36A C35A 114.2(12) . . ?
N9A C40A C38A 112.8(11) . . ?
O6A C40A C38A 122.6(12) . . ?
O6A C40A N9A 124.6(13) . . ?
C42A C41A C49A 122.9(12) . . ?
C42A C41A N9A 124.0(12) . . ?
C49A C41A N9A 113.0(10) . . ?
C41A C42A H42A 120.9 . . ?
C41A C42A C43A 118.1(12) . . ?
C43A C42A H42A 120.9 . . ?
C42A C43A H43A 119.1 . . ?
C44A C43A C42A 121.8(12) . . ?
C44A C43A H43A 119.1 . . ?
C43A C44A H44A 120.5 . . ?
C43A C44A C45A 119.1(13) . . ?
C45A C44A H44A 120.5 . . ?
C44A C45A C46A 123.8(13) . . ?
C49A C45A C44A 119.3(13) . . ?
C49A C45A C46A 116.8(11) . . ?
C45A C49A C41A 118.2(11) . . ?
N10A C49A C41A 118.2(10) . . ?
N10A C49A C45A 123.4(11) . . ?
C48A N10A C49A 119.0(9) . . ?
N10A C48A C47A 122.2(10) . . ?
N10A C48A C50A 118.7(9) . . ?
C47A C48A C50A 119.0(10) . . ?
C48A C47A H47A 121.4 . . ?
C46A C47A C48A 117.2(10) . . ?
C46A C47A H47A 121.4 . . ?
C47A C46A C45A 121.2(10) . . ?
C47A C46A O1_5 122.9(13) . . ?
O1_5 C46A C45A 115.9(12) . . ?
N11A C50A C48A 112.9(10) . . ?
O7A C50A C48A 121.2(11) . . ?
O7A C50A N11A 125.9(10) . . ?
C52A C51A C59A 116.8(10) . . ?
N11A C51A C52A 126.6(11) . . ?
N11A C51A C59A 116.5(9) . . ?
C51A C52A H52A 118.7 . . ?
C51A C52A C53A 122.6(12) . . ?
C53A C52A H52A 118.7 . . ?
C52A C53A H53A 120.9 . . ?
C54A C53A C52A 118.2(12) . . ?
C54A C53A H53A 120.9 . . ?
C53A C54A H54A 118.4 . . ?
C53A C54A C55A 123.2(12) . . ?
C55A C54A H54A 118.4 . . ?
C54A C55A C56A 125.8(13) . . ?
C59A C55A C54A 118.9(12) . . ?
C59A C55A C56A 115.2(12) . . ?
C55A C59A C51A 120.1(11) . . ?
C55A C59A N12A 124.5(11) . . ?
N12A C59A C51A 115.4(10) . . ?
C58A N12A C59A 116.2(10) . . ?
N12A C58A C57A 125.7(12) . . ?
N12A C58A C60A 116.1(13) . . ?
C57A C58A C60A 117.9(13) . . ?
C58A C57A H57A 122.2 . . ?
C56A C57A C58A 115.7(13) . . ?
C56A C57A H57A 122.2 . . ?
C57A C56A C55A 122.5(12) . . ?
C57A C56A O1_6 125.2(14) . . ?
O1_6 C56A C55A 112.2(14) . . ?
C58A C60A K1 99.7(7) . . ?
N13A C60A K1 113.6(8) . . ?
N13A C60A C58A 114.9(12) . . ?
O8A C60A K1 56.3(6) . . ?
O8A C60A C58A 118.7(16) . . ?
O8A C60A N13A 126.5(14) . . ?
C62A C61A C69A 120.0 . . ?
N13A C61A C62A 126.1(6) . . ?
N13A C61A C69A 112.9(6) . . ?
C61A C62A H62A 120.0 . . ?
C61A C62A C63A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C64A C63A C62A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C63A C64A C65A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C69A C65A C64A 120.0 . . ?
C65A C69A C61A 120.0 . . ?
N14A C69A C61A 120.0 . . ?
N14A C69A C65A 120.0 . . ?
C69A N14A Hg1 112.8(2) . . ?
C69A N14A C68A 120.0 . . ?
C68A N14A Hg1 109.4(2) . . ?
N14A C68A C67A 120.0 . . ?
N14A C68A C70A 115.1(8) . . ?
C67A C68A C70A 124.6(8) . . ?
C68A C67A H67A 120.0 . . ?
C66A C67A C68A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C65A C66A O1_7 123.7(8) . . ?
C67A C66A C65A 120.0 . . ?
C67A C66A O1_7 116.3(9) . . ?
N15A C70A C68A 115.7(14) . . ?
O9A C70A C68A 117.8(14) . . ?
O9A C70A N15A 126.4(15) . . ?
C72A C71A C79A 120.0 . . ?
C72A C71A N15A 123.1(6) . . ?
C79A C71A N15A 115.8(6) . . ?
C71A C72A H72A 120.0 . . ?
C73A C72A C71A 120.0 . . ?
C73A C72A H72A 120.0 . . ?
C72A C73A H73A 120.0 . . ?
C72A C73A C74A 120.0 . . ?
C74A C73A H73A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
C73A C74A C75A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C74A C75A C79A 120.0 . . ?
C75A C79A C71A 120.0 . . ?
N16A C79A C71A 120.0 . . ?
N16A C79A C75A 120.0 . . ?
C79A N16A Hg1 121.9(3) . . ?
C78A N16A Hg1 117.8(3) . . ?
C78A N16A C79A 120.0 . . ?
N16A C78A C77A 120.0 . . ?
N16A C78A C80A 115.6(10) . . ?
C77A C78A C80A 124.3(10) . . ?
C78A C77A H77A 120.0 . . ?
C76A C77A C78A 120.0 . . ?
C76A C77A H77A 120.0 . . ?
C77A C76A C75A 120.0 . . ?
O1_8 C76A C75A 118.6(6) . . ?
O1_8 C76A C77A 121.1(6) . . ?
O10A C80A C78A 115.1(16) . . ?
O10A C80A O11A 128.4(17) . . ?
O11A C80A C78A 116.4(18) . . ?
O1A N1A C1A 116.8(9) . . ?
O2A N1A C1A 117.0(10) . . ?
O2A N1A O1A 126.1(10) . . ?
C10A N3A C11A 133.4(9) . . ?
C10A N3A H3AA 113.3 . . ?
C11A N3A H3AA 113.3 . . ?
C20A N5A C21A 130.8(9) . . ?
C20A N5A H5A 114.6 . . ?
C21A N5A H5A 114.6 . . ?
C30A N7A C31A 131.1(9) . . ?
C30A N7A H7AA 114.4 . . ?
C31A N7A H7AA 114.4 . . ?
C40A N9A C41A 128.8(10) . . ?
C40A N9A H9A 115.6 . . ?
C41A N9A H9A 115.6 . . ?
C50A N11A H11A 115.6 . . ?
C51A N11A C50A 128.8(9) . . ?
C51A N11A H11A 115.6 . . ?
C60A N13A H13B 115.9 . . ?
C61A N13A C60A 128.1(10) . . ?
C61A N13A H13B 115.9 . . ?
C70A N15A Hg1 120.1(10) . . ?
C70A N15A C71A 130.7(11) . . ?
C70A N15A H15A 114.6 . . ?
C71A N15A Hg1 108.5(7) . . ?
C71A N15A H15A 114.6 . . ?
C60A O8A K1 102.8(7) . . ?
Hg1 O11A K1 113.1(4) . . ?
C80A O11A K1 128.5(11) . . ?
C80A O11A Hg1 115.4(11) . . ?
Cl2 C1R Cl1 108.4(5) . . ?
C6A O1_1 C1_1 117.5(8) . . ?
O1_1 C1_1 C2_1 105.6(8) . . ?
C3_1 C2_1 C1_1 114.1(10) . . ?
C3_1 C2_1 C4_1 114.0(10) . . ?
C4_1 C2_1 C1_1 103.7(11) . . ?
C16A O1_2 C1_2 115.2(12) . . ?
O1_2 C1_2 C2_2 112.4(13) . . ?
C1_2 C2_2 C3_2 105.2(12) . . ?
C1_2 C2_2 C4_2 104.1(13) . . ?
C4_2 C2_2 C3_2 109.5(10) . . ?
C26A O1_3 C1_3 119.9(9) . . ?
O1_3 C1_3 C2_3 111.6(8) . . ?
C3_3 C2_3 C1_3 111.7(10) . . ?
C3_3 C2_3 C4_3 112.1(9) . . ?
C4_3 C2_3 C1_3 110.0(9) . . ?
C36A O1_4 C1_4 119.6(10) . . ?
O1_4 C1_4 C2_4 108.8(10) . . ?
C1_4 C2_4 C3_4 110.8(13) . . ?
C4_4 C2_4 C1_4 109.8(12) . . ?
C4_4 C2_4 C3_4 113.4(10) . . ?
C46A O1_5 C1_5 116.1(10) . . ?
O1_5 C1_5 C2_5 106.0(9) . . ?
C3_5 C2_5 C1_5 112.1(11) . . ?
C3_5 C2_5 C4_5 110.2(9) . . ?
C4_5 C2_5 C1_5 105.0(11) . . ?
C56A O1_6 C1_6 117.8(12) . . ?
O1_6 C1_6 C2_6 105.3(11) . . ?
C3_6 C2_6 C1_6 114.2(12) . . ?
C3_6 C2_6 C4_6 111.0(9) . . ?
C4_6 C2_6 C1_6 108.7(12) . . ?
C66A O1_7 C1_7 124.0(14) . . ?
O1_7 C1_7 C2_7 114.4(16) . . ?
C3_7 C2_7 C1_7 110.4(17) . . ?
C4_7 C2_7 C1_7 92.2(15) . . ?
C4_7 C2_7 C3_7 110.6(11) . . ?
C76A O1_8 C1_8 117.0(9) . . ?
O1_8 C1_8 C2_8 105.5(11) . . ?
C3_8 C2_8 C1_8 110.1(13) . . ?
C3_8 C2_8 C4_8 114.4(11) . . ?
C4_8 C2_8 C1_8 103.8(14) . . ?

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
K1 C60A N13A C61A 68.2(12) . . . . ?
Hg1 N14A C68A C67A 132.6(2) . . . . ?
Hg1 N14A C68A C70A -42.1(5) . . . . ?
Hg1 N16A C78A C77A 173.8(3) . . . . ?
Hg1 N16A C78A C80A -2.6(5) . . . . ?
C1A C2A C3A C4A -3.4(16) . . . . ?
C1A C9A N2A C8A 178.1(8) . . . . ?
C2A C1A C9A C5A 1.2(14) . . . . ?
C2A C1A C9A N2A -173.6(9) . . . . ?
C2A C1A N1A O1A -109.9(11) . . . . ?
C2A C1A N1A O2A 67.0(14) . . . . ?
C2A C3A C4A C5A 5.3(15) . . . . ?
C3A C4A C5A C9A -3.9(14) . . . . ?
C3A C4A C5A C6A 175.5(9) . . . . ?
C4A C5A C9A C1A 0.7(13) . . . . ?
C4A C5A C9A N2A 175.3(8) . . . . ?
C4A C5A C6A C7A -177.6(9) . . . . ?
C4A C5A C6A O1_1 0.9(14) . . . . ?
C5A C9A N2A C8A 3.6(12) . . . . ?
C5A C6A O1_1 C1_1 -172.3(8) . . . . ?
C9A C1A C2A C3A 0.2(15) . . . . ?
C9A C1A N1A O1A 64.8(12) . . . . ?
C9A C1A N1A O2A -118.4(11) . . . . ?
C9A C5A C6A C7A 1.8(13) . . . . ?
C9A C5A C6A O1_1 -179.7(8) . . . . ?
C9A N2A C8A C7A -0.7(12) . . . . ?
C9A N2A C8A C10A -177.2(7) . . . . ?
N2A C8A C7A C6A -1.5(14) . . . . ?
N2A C8A C10A N3A 17.9(11) . . . . ?
N2A C8A C10A O3A -164.3(8) . . . . ?
C8A C7A C6A C5A 0.9(14) . . . . ?
C8A C7A C6A O1_1 -177.5(8) . . . . ?
C8A C10A N3A C11A -176.4(8) . . . . ?
C7A C8A C10A N3A -158.8(8) . . . . ?
C7A C8A C10A O3A 19.1(13) . . . . ?
C7A C6A O1_1 C1_1 6.2(14) . . . . ?
C6A C5A C9A C1A -178.8(8) . . . . ?
C6A C5A C9A N2A -4.1(13) . . . . ?
C6A O1_1 C1_1 C2_1 171.0(8) . . . . ?
C10A C8A C7A C6A 174.7(8) . . . . ?
C11A C12A C13A C14A 3.9(15) . . . . ?
C11A C19A N4A C18A -179.5(9) . . . . ?
C12A C11A C19A C15A 4.3(14) . . . . ?
C12A C11A C19A N4A -173.1(8) . . . . ?
C12A C11A N3A C10A 7.0(15) . . . . ?
C12A C13A C14A C15A -3.7(16) . . . . ?
C13A C14A C15A C19A 3.7(15) . . . . ?
C13A C14A C15A C16A -179.8(10) . . . . ?
C14A C15A C19A C11A -4.2(15) . . . . ?
C14A C15A C19A N4A 173.1(9) . . . . ?
C14A C15A C16A C17A -174.2(11) . . . . ?
C14A C15A C16A O1_2 6.5(15) . . . . ?
C15A C19A N4A C18A 3.2(13) . . . . ?
C15A C16A O1_2 C1_2 168.7(11) . . . . ?
C19A C11A C12A C13A -4.0(14) . . . . ?
C19A C11A N3A C10A -176.3(9) . . . . ?
C19A C15A C16A C17A 2.5(16) . . . . ?
C19A C15A C16A O1_2 -176.8(9) . . . . ?
C19A N4A C18A C17A -1.3(14) . . . . ?
C19A N4A C18A C20A -176.7(7) . . . . ?
N4A C18A C17A C16A 0.1(16) . . . . ?
N4A C18A C20A N5A 13.2(12) . . . . ?
N4A C18A C20A O4A -166.1(9) . . . . ?
C18A C17A C16A C15A -0.8(17) . . . . ?
C18A C17A C16A O1_2 178.3(11) . . . . ?
C18A C20A N5A C21A -170.8(8) . . . . ?
C17A C18A C20A N5A -162.5(8) . . . . ?
C17A C18A C20A O4A 18.2(14) . . . . ?
C17A C16A O1_2 C1_2 -10(2) . . . . ?
C16A C15A C19A C11A 179.1(9) . . . . ?
C16A C15A C19A N4A -3.7(14) . . . . ?
C16A O1_2 C1_2 C2_2 -160.3(12) . . . . ?
C20A C18A C17A C16A 175.5(10) . . . . ?
C21A C22A C23A C24A -1.1(14) . . . . ?
C21A C29A N6A C28A -177.2(7) . . . . ?
C22A C21A C29A C25A 6.5(13) . . . . ?
C22A C21A C29A N6A -174.8(8) . . . . ?
C22A C21A N5A C20A -3.3(14) . . . . ?
C22A C23A C24A C25A 2.5(15) . . . . ?
C23A C24A C25A C29A 0.5(13) . . . . ?
C23A C24A C25A C26A -179.9(9) . . . . ?
C24A C25A C29A C21A -5.0(12) . . . . ?
C24A C25A C29A N6A 176.4(8) . . . . ?
C24A C25A C26A C27A -177.8(9) . . . . ?
C24A C25A C26A O1_3 2.0(13) . . . . ?
C25A C29A N6A C28A 1.5(11) . . . . ?
C25A C26A O1_3 C1_3 -178.3(9) . . . . ?
C29A C21A C22A C23A -3.3(13) . . . . ?
C29A C21A N5A C20A 179.8(8) . . . . ?
C29A C25A C26A C27A 1.8(13) . . . . ?
C29A C25A C26A O1_3 -178.4(8) . . . . ?
C29A N6A C28A C27A 1.7(12) . . . . ?
C29A N6A C28A C30A -174.6(7) . . . . ?
N6A C28A C27A C26A -3.1(14) . . . . ?
N6A C28A C30A N7A 13.0(10) . . . . ?
N6A C28A C30A O5A -168.2(7) . . . . ?
C28A C27A C26A C25A 1.2(13) . . . . ?
C28A C27A C26A O1_3 -178.6(8) . . . . ?
C28A C30A N7A C31A -175.6(8) . . . . ?
C27A C28A C30A N7A -163.6(8) . . . . ?
C27A C28A C30A O5A 15.2(12) . . . . ?
C27A C26A O1_3 C1_3 1.5(14) . . . . ?
C26A C25A C29A C21A 175.4(8) . . . . ?
C26A C25A C29A N6A -3.2(12) . . . . ?
C26A O1_3 C1_3 C2_3 -176.3(8) . . . . ?
C30A C28A C27A C26A 173.2(8) . . . . ?
C31A C32A C33A C34A 1.4(15) . . . . ?
C31A C39A N8A C38A -179.6(7) . . . . ?
C32A C31A C39A C35A 3.6(12) . . . . ?
C32A C31A C39A N8A -176.8(7) . . . . ?
C32A C31A N7A C30A 2.8(15) . . . . ?
C32A C33A C34A C35A -0.5(16) . . . . ?
C33A C34A C35A C39A 1.3(16) . . . . ?
C33A C34A C35A C36A -175.6(10) . . . . ?
C34A C35A C39A C31A -2.9(13) . . . . ?
C34A C35A C39A N8A 177.5(9) . . . . ?
C34A C35A C36A C37A -176.3(11) . . . . ?
C34A C35A C36A O1_4 0.2(15) . . . . ?
C35A C39A N8A C38A 0.0(13) . . . . ?
C35A C36A O1_4 C1_4 175.8(9) . . . . ?
C39A C31A C32A C33A -3.0(13) . . . . ?
C39A C31A N7A C30A 179.8(8) . . . . ?
C39A C35A C36A C37A 6.4(15) . . . . ?
C39A C35A C36A O1_4 -177.0(8) . . . . ?
C39A N8A C38A C37A 4.4(13) . . . . ?
C39A N8A C38A C40A -175.6(8) . . . . ?
N8A C38A C37A C36A -3.1(15) . . . . ?
N8A C38A C40A N9A 13.7(12) . . . . ?
N8A C38A C40A O6A -166.4(9) . . . . ?
C38A C37A C36A C35A -3.0(16) . . . . ?
C38A C37A C36A O1_4 -179.3(8) . . . . ?
C38A C40A N9A C41A -177.3(8) . . . . ?
C37A C38A C40A N9A -166.3(8) . . . . ?
C37A C38A C40A O6A 13.6(14) . . . . ?
C37A C36A O1_4 C1_4 -7.6(15) . . . . ?
C36A C35A C39A C31A 174.5(8) . . . . ?
C36A C35A C39A N8A -5.2(13) . . . . ?
C36A O1_4 C1_4 C2_4 -174.8(10) . . . . ?
C40A C38A C37A C36A 177.0(9) . . . . ?
C41A C42A C43A C44A 2.6(14) . . . . ?
C41A C49A N10A C48A -176.8(8) . . . . ?
C42A C41A C49A C45A 8.4(13) . . . . ?
C42A C41A C49A N10A -177.2(8) . . . . ?
C42A C41A N9A C40A 7.5(14) . . . . ?
C42A C43A C44A C45A -2.2(15) . . . . ?
C43A C44A C45A C49A 4.8(14) . . . . ?
C43A C44A C45A C46A -178.6(9) . . . . ?
C44A C45A C49A C41A -7.6(12) . . . . ?
C44A C45A C49A N10A 178.3(8) . . . . ?
C44A C45A C46A C47A -177.9(10) . . . . ?
C44A C45A C46A O1_5 4.8(14) . . . . ?
C45A C49A N10A C48A -2.7(12) . . . . ?
C45A C46A O1_5 C1_5 172.2(9) . . . . ?
C49A C41A C42A C43A -5.7(13) . . . . ?
C49A C41A N9A C40A -176.3(8) . . . . ?
C49A C45A C46A C47A -1.2(14) . . . . ?
C49A C45A C46A O1_5 -178.5(8) . . . . ?
C49A N10A C48A C47A 3.7(13) . . . . ?
C49A N10A C48A C50A -177.7(7) . . . . ?
N10A C48A C47A C46A -3.5(15) . . . . ?
N10A C48A C50A N11A 14.9(12) . . . . ?
N10A C48A C50A O7A -165.6(9) . . . . ?
C48A C47A C46A C45A 2.2(15) . . . . ?
C48A C47A C46A O1_5 179.3(9) . . . . ?
C48A C50A N11A C51A -171.5(8) . . . . ?
C47A C48A C50A N11A -166.4(8) . . . . ?
C47A C48A C50A O7A 13.1(13) . . . . ?
C47A C46A O1_5 C1_5 -5.0(14) . . . . ?
C46A C45A C49A C41A 175.5(8) . . . . ?
C46A C45A C49A N10A 1.4(13) . . . . ?
C46A O1_5 C1_5 C2_5 -167.0(9) . . . . ?
C50A C48A C47A C46A 177.9(9) . . . . ?
C51A C52A C53A C54A 1.9(15) . . . . ?
C51A C59A N12A C58A -178.3(8) . . . . ?
C52A C51A C59A C55A 2.9(12) . . . . ?
C52A C51A C59A N12A -176.1(7) . . . . ?
C52A C51A N11A C50A 1.7(14) . . . . ?
C52A C53A C54A C55A 1.7(16) . . . . ?
C53A C54A C55A C59A -2.9(15) . . . . ?
C53A C54A C55A C56A -178.8(10) . . . . ?
C54A C55A C59A C51A 0.4(13) . . . . ?
C54A C55A C59A N12A 179.4(8) . . . . ?
C54A C55A C56A C57A -178.2(10) . . . . ?
C54A C55A C56A O1_6 -0.9(14) . . . . ?
C55A C59A N12A C58A 2.7(13) . . . . ?
C55A C56A O1_6 C1_6 179.6(10) . . . . ?
C59A C51A C52A C53A -4.1(13) . . . . ?
C59A C51A N11A C50A 179.5(8) . . . . ?
C59A C55A C56A C57A 5.8(14) . . . . ?
C59A C55A C56A O1_6 -177.0(8) . . . . ?
C59A N12A C58A C57A -2.2(13) . . . . ?
C59A N12A C58A C60A -175.3(8) . . . . ?
N12A C58A C57A C56A 3.7(15) . . . . ?
N12A C58A C60A K1 118.8(8) . . . . ?
N12A C58A C60A N13A -3.0(14) . . . . ?
N12A C58A C60A O8A 175.7(10) . . . . ?
C58A C57A C56A C55A -5.4(14) . . . . ?
C58A C57A C56A O1_6 177.7(9) . . . . ?
C58A C60A N13A C61A -177.9(8) . . . . ?
C58A C60A O8A K1 -82.3(10) . . . . ?
C57A C58A C60A K1 -54.8(10) . . . . ?
C57A C58A C60A N13A -176.6(9) . . . . ?
C57A C58A C60A O8A 2.0(15) . . . . ?
C57A C56A O1_6 C1_6 -3.2(17) . . . . ?
C56A C55A C59A C51A 176.8(8) . . . . ?
C56A C55A C59A N12A -4.3(13) . . . . ?
C56A O1_6 C1_6 C2_6 -163.7(10) . . . . ?
C60A C58A C57A C56A 176.6(9) . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C61A C69A N14A Hg1 48.9(3) . . . . ?
C61A C69A N14A C68A 180.0 . . . . ?
C62A C61A C69A C65A 0.0 . . . . ?
C62A C61A C69A N14A 180.0 . . . . ?
C62A C61A N13A C60A 26.6(12) . . . . ?
C62A C63A C64A C65A 0.0 . . . . ?
C63A C64A C65A C69A 0.0 . . . . ?
C63A C64A C65A C66A 180.0 . . . . ?
C64A C65A C69A C61A 0.0 . . . . ?
C64A C65A C69A N14A 180.0 . . . . ?
C64A C65A C66A C67A 180.0 . . . . ?
C64A C65A C66A O1_7 -0.2(9) . . . . ?
C65A C69A N14A Hg1 -131.1(3) . . . . ?
C65A C69A N14A C68A 0.0 . . . . ?
C65A C66A O1_7 C1_7 -179.5(14) . . . . ?
C69A C61A C62A C63A 0.0 . . . . ?
C69A C61A N13A C60A -164.5(9) . . . . ?
C69A C65A C66A C67A 0.0 . . . . ?
C69A C65A C66A O1_7 179.8(9) . . . . ?
C69A N14A C68A C67A 0.0 . . . . ?
C69A N14A C68A C70A -174.7(6) . . . . ?
N14A C68A C67A C66A 0.0 . . . . ?
N14A C68A C70A N15A 18.3(10) . . . . ?
N14A C68A C70A O9A -165.2(8) . . . . ?
C68A C67A C66A C65A 0.0 . . . . ?
C68A C67A C66A O1_7 -179.8(8) . . . . ?
C68A C70A N15A Hg1 18.7(11) . . . . ?
C68A C70A N15A C71A -171.4(7) . . . . ?
C67A C68A C70A N15A -156.1(7) . . . . ?
C67A C68A C70A O9A 20.4(12) . . . . ?
C67A C66A O1_7 C1_7 0.3(19) . . . . ?
C66A C65A C69A C61A 180.0 . . . . ?
C66A C65A C69A N14A 0.0 . . . . ?
C66A O1_7 C1_7 C2_7 169.4(13) . . . . ?
C70A C68A C67A C66A 174.1(7) . . . . ?
C71A C72A C73A C74A 0.0 . . . . ?
C71A C79A N16A Hg1 6.4(3) . . . . ?
C71A C79A N16A C78A 180.0 . . . . ?
C72A C71A C79A C75A 0.0 . . . . ?
C72A C71A C79A N16A 180.0 . . . . ?
C72A C71A N15A Hg1 172.15(19) . . . . ?
C72A C71A N15A C70A 1.3(11) . . . . ?
C72A C73A C74A C75A 0.0 . . . . ?
C73A C74A C75A C79A 0.0 . . . . ?
C73A C74A C75A C76A 180.0 . . . . ?
C74A C75A C79A C71A 0.0 . . . . ?
C74A C75A C79A N16A 180.0 . . . . ?
C74A C75A C76A C77A 180.0 . . . . ?
C74A C75A C76A O1_8 5.4(6) . . . . ?
C75A C79A N16A Hg1 -173.6(3) . . . . ?
C75A C79A N16A C78A 0.0 . . . . ?
C75A C76A O1_8 C1_8 167.8(8) . . . . ?
C79A C71A C72A C73A 0.0 . . . . ?
C79A C71A N15A Hg1 -19.8(5) . . . . ?
C79A C71A N15A C70A 169.4(8) . . . . ?
C79A C75A C76A C77A 0.0 . . . . ?
C79A C75A C76A O1_8 -174.6(6) . . . . ?
C79A N16A C78A C77A 0.0 . . . . ?
C79A N16A C78A C80A -176.5(6) . . . . ?
N16A C78A C77A C76A 0.0 . . . . ?
N16A C78A C80A O10A -168.9(9) . . . . ?
N16A C78A C80A O11A 9.2(11) . . . . ?
C78A C77A C76A C75A 0.0 . . . . ?
C78A C77A C76A O1_8 174.4(6) . . . . ?
C78A C80A O11A K1 -169.7(5) . . . . ?
C78A C80A O11A Hg1 -10.7(12) . . . . ?
C77A C78A C80A O10A 14.8(13) . . . . ?
C77A C78A C80A O11A -167.1(7) . . . . ?
C77A C76A O1_8 C1_8 -6.7(11) . . . . ?
C76A C75A C79A C71A 180.0 . . . . ?
C76A C75A C79A N16A 0.0 . . . . ?
C76A O1_8 C1_8 C2_8 -166.4(9) . . . . ?
C80A C78A C77A C76A 176.1(7) . . . . ?
N1A C1A C2A C3A 174.5(9) . . . . ?
N1A C1A C9A C5A -173.2(8) . . . . ?
N1A C1A C9A N2A 11.9(13) . . . . ?
N3A C11A C12A C13A 172.7(8) . . . . ?
N3A C11A C19A C15A -172.6(8) . . . . ?
N3A C11A C19A N4A 10.1(12) . . . . ?
N5A C21A C22A C23A 179.9(8) . . . . ?
N5A C21A C29A C25A -176.6(8) . . . . ?
N5A C21A C29A N6A 2.1(11) . . . . ?
N7A C31A C32A C33A 174.0(9) . . . . ?
N7A C31A C39A C35A -173.7(8) . . . . ?
N7A C31A C39A N8A 6.0(12) . . . . ?
N9A C41A C42A C43A 170.1(8) . . . . ?
N9A C41A C49A C45A -167.8(7) . . . . ?
N9A C41A C49A N10A 6.6(11) . . . . ?
N11A C51A C52A C53A 173.6(9) . . . . ?
N11A C51A C59A C55A -175.1(8) . . . . ?
N11A C51A C59A N12A 5.9(11) . . . . ?
N13A C60A O8A K1 96.1(12) . . . . ?
N13A C61A C62A C63A 168.1(6) . . . . ?
N13A C61A C69A C65A -169.6(5) . . . . ?
N13A C61A C69A N14A 10.4(5) . . . . ?
N15A C71A C72A C73A 167.5(5) . . . . ?
N15A C71A C79A C75A -168.4(5) . . . . ?
N15A C71A C79A N16A 11.6(5) . . . . ?
O3A C10A N3A C11A 5.8(16) . . . . ?
O4A C20A N5A C21A 8.5(15) . . . . ?
O5A C30A N7A C31A 5.8(15) . . . . ?
O6A C40A N9A C41A 2.9(15) . . . . ?
O7A C50A N11A C51A 9.0(15) . . . . ?
O8A C60A N13A C61A 3.6(19) . . . . ?
O9A C70A N15A Hg1 -157.4(10) . . . . ?
O9A C70A N15A C71A 12.5(18) . . . . ?
O10A C80A O11A K1 8.2(19) . . . . ?
O10A C80A O11A Hg1 167.1(11) . . . . ?
O1_1 C1_1 C2_1 C3_1 -65.6(12) . . . . ?
O1_1 C1_1 C2_1 C4_1 169.7(10) . . . . ?
O1_2 C1_2 C2_2 C3_2 175.4(12) . . . . ?
O1_2 C1_2 C2_2 C4_2 -69.5(15) . . . . ?
O1_3 C1_3 C2_3 C3_3 56.7(13) . . . . ?
O1_3 C1_3 C2_3 C4_3 -178.2(9) . . . . ?
O1_4 C1_4 C2_4 C3_4 170.8(11) . . . . ?
O1_4 C1_4 C2_4 C4_4 -63.2(14) . . . . ?
O1_5 C1_5 C2_5 C3_5 64.5(13) . . . . ?
O1_5 C1_5 C2_5 C4_5 -175.9(10) . . . . ?
O1_6 C1_6 C2_6 C3_6 52.1(16) . . . . ?
O1_6 C1_6 C2_6 C4_6 176.6(11) . . . . ?
O1_7 C1_7 C2_7 C3_7 -168.7(16) . . . . ?
O1_7 C1_7 C2_7 C4_7 78.4(19) . . . . ?
O1_8 C1_8 C2_8 C3_8 61.9(15) . . . . ?
O1_8 C1_8 C2_8 C4_8 -175.2(12) . . . . ?

_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 -0.266 -0.539 -0.604 6704.4 1169.4 ?
2 0.241 0.305 0.564 27.8 0.0 ?
3 0.241 0.695 0.064 27.8 0.0 ?
4 0.259 0.195 0.436 27.8 0.0 ?
5 0.259 0.805 0.936 27.8 0.0 ?
6 0.741 0.195 0.064 27.8 0.0 ?
7 0.741 0.805 0.564 27.8 0.0 ?
8 0.759 0.305 0.936 27.8 0.0 ?
9 0.759 0.695 0.436 27.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'diffusion of n-hexane to a dichloromethane solution'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_q8-k-q8
_database_code_depnum_ccdc_archive 'CCDC 2194087'
loop_
_audit_author_name
_audit_author_address
'Barbara Wicher'
;Poznan Univeristy of Medical Sciences
Poland
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;
_audit_creation_date             2023-03-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C224 H226 K2 N32 O40, [+ solvents]'
_chemical_formula_sum            'C224 H226 K2 N32 O40'
_chemical_formula_weight         4084.55
_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'
K K 0.3868 1.0657 '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'

_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                   19.053(4)
_cell_length_b                   24.368(4)
_cell_length_c                   26.337(5)
_cell_angle_alpha                66.462(12)
_cell_angle_beta                 88.27(2)
_cell_angle_gamma                80.27(2)
_cell_volume                     11040(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3226
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      60.3
_cell_measurement_theta_min      18.9
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.748
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrystalClear-SM Expert 2.1 b43 (Rigaku, 2015)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4304
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            117829
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        58.936
_diffrn_reflns_theta_max         58.936
_diffrn_reflns_theta_min         1.831
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 13.333
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           66.0
_diffrn_source_power             2.97
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13719
_reflns_number_total             31068
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b43, Rigaku 2015'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b43, Rigaku 2015'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b43, Rigaku 2015'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2549
_refine_ls_number_reflns         31068
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.1804
_refine_ls_R_factor_gt           0.0989
_refine_ls_restrained_S_all      1.007
_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          0.2756
_refine_ls_wR_factor_ref         0.3316
_refine_special_details          
;Some of the side chains and water molecules form coordination sphere
were refined isotropically.
Due to high uncertainty in the determination of the 
position of side chains' atoms, water molecules, 
the hydrogen atoms' positions were not calculated. 
However, these atoms certainly are
involved in X-ray diffraction, so they were considered 
in SFAC calculations.  
Wide channels occupying about 12% 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 
1759 Ã?^3 and 280. Considering the high number of electrons
 calculated for the channels and the variety of solvents
 used for crystallization (dichloromethane, hexane, water, chloroform)
 it is impossible to determine 
the solvent composition reliably. However, structure factors 
include contributions from the .fab file.,SQUEEZE
;
_vrf_PLAT201_q8-k-q8             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 22 Report
RESPONSE: The atoms of some of the  side chains and water molecules 
 are refined with isotropic displacement parameters
;
# end Validation Reply Form
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C17B-C18B = C18B-C19B = C18B-C20B
 1.51 with sigma of 0.001
 C19B-C20B
 2.5 with sigma of 0.001
 C20D-C18D
 1.51 with sigma of 0.002
 C19D-C18D
 1.51 with sigma of 0.002
 C2D-C1D
 1.51 with sigma of 0.002
 C9B-C10B
 1.51 with sigma of 0.002
 C80A-C78A
 1.51 with sigma of 0.002
 C80C-C78C
 1.51 with sigma of 0.002
 C17B-C47A
 2.9 with sigma of 0.02
3. Rigid bond restraints
 C10B, C12B, C11B, C9B, O3B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C53C, C54C, C55C, C56C, C57C, C58C, N12C, C59C, C51C, C52C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uiso(C17B) = Uiso(C19B) = Uiso(C18B) = Uiso(C20B)
Uiso(C17D) = Uiso(C18D) = Uiso(C20D) = Uiso(C19D)
Uanis(C14B) = Uanis(C16B) = Uanis(C15B) = Uanis(C13B)
5.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C7A(H7A), C12A(H12A), C13A(H13A), C14A(H14A),
 C17A(H17A), C22A(H22A), C23A(H23A), C24A(H24A), C27A(H27A), C32A(H32A),
 C33A(H33A), C34A(H34A), C37A(H37A), C42A(H42A), C43A(H43A), C44A(H44A),
 C47A(H47A), C52A(H52A), C53A(H53A), C54A(H54A), C57A(H57A), C62A(H62A),
 C63A(H63A), C64A(H64A), C67A(H67A), C72A(H72A), C73A(H73A), C74A(H74A),
 C77A(H77A), N3A(H3AA), N5A(H5A), N7A(H7AA), N9A(H9A), N11A(H11A), N13A(H13B),
 N15A(H15A), C2C(H2C), C3C(H3C), C4C(H4C), C7C(H7C), C12C(H12C), C13C(H13C),
 C14C(H14C), C17C(H17C), C22C(H22C), C23C(H23C), C24C(H24C), C27C(H27C),
 C32C(H32C), C33C(H33C), C34C(H34C), C37C(H37C), C42C(H42C), C43C(H43C),
 C44C(H44C), C47C(H47C), C52C(H52C), C53C(H53C), C54C(H54C), C57C(H57C),
 C62C(H62C), C63C(H63C), C64C(H64C), C67C(H67C), C72C(H72C), C73C(H73C),
 C74C(H74C), C77C(H77C), N3C(H3CA), N5C(H5C), N7C(H7CA), N9C(H9C), N11C(H11C),
 N13C(H13D), N15C(H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.25569(8) 0.51240(7) 0.26437(6) 0.0747(4) Uani 1 1 d . . . . .
K2 K 0.19062(12) 0.52058(9) 0.40358(8) 0.1117(7) Uani 1 1 d . . . . .
C1A C 0.4073(6) 1.0074(4) 0.0884(5) 0.097(3) Uani 1 1 d . . . . .
C2A C 0.4799(6) 1.0038(4) 0.0840(6) 0.113(3) Uani 1 1 d . . . . .
H2A H 0.501107 1.010143 0.049492 0.135 Uiso 1 1 calc R U . . .
C3A C 0.5224(6) 0.9905(4) 0.1321(6) 0.119(4) Uani 1 1 d . . . . .
H3A H 0.572638 0.987571 0.129810 0.143 Uiso 1 1 calc R U . . .
C4A C 0.4921(6) 0.9818(4) 0.1814(5) 0.118(3) Uani 1 1 d . . . . .
H4A H 0.521899 0.974139 0.212629 0.142 Uiso 1 1 calc R U . . .
C5A C 0.4181(5) 0.9838(3) 0.1882(5) 0.094(3) Uani 1 1 d . . . . .
C6A C 0.3842(5) 0.9740(3) 0.2396(5) 0.093(2) Uani 1 1 d . . . . .
C7A C 0.3131(5) 0.9758(3) 0.2410(4) 0.090(2) Uani 1 1 d . . . . .
H7A H 0.288520 0.972123 0.273795 0.109 Uiso 1 1 calc R U . . .
C8A C 0.2763(4) 0.9833(3) 0.1929(4) 0.080(2) Uani 1 1 d . . . . .
C9A C 0.3753(5) 0.9960(3) 0.1403(5) 0.093(3) Uani 1 1 d . . . . .
C10A C 0.1993(5) 0.9798(3) 0.1961(4) 0.079(2) Uani 1 1 d . . . . .
C11A C 0.1046(5) 0.9659(3) 0.1429(3) 0.077(2) Uani 1 1 d . . . . .
C12A C 0.0450(4) 0.9776(3) 0.1718(3) 0.076(2) Uani 1 1 d . . . . .
H12A H 0.050380 0.989073 0.201800 0.091 Uiso 1 1 calc R U . . .
C13A C -0.0212(5) 0.9724(4) 0.1568(3) 0.089(2) Uani 1 1 d . . . . .
H13A H -0.060405 0.980540 0.177352 0.107 Uiso 1 1 calc R U . . .
C14A C -0.0342(4) 0.9569(3) 0.1156(3) 0.081(2) Uani 1 1 d . . . . .
H14A H -0.081159 0.953855 0.107200 0.097 Uiso 1 1 calc R U . . .
C15A C 0.0246(5) 0.9448(3) 0.0841(3) 0.083(2) Uani 1 1 d . . . . .
C16A C 0.0188(5) 0.9288(3) 0.0388(3) 0.079(2) Uani 1 1 d . . . . .
C17A C 0.0779(5) 0.9192(3) 0.0090(3) 0.087(2) Uani 1 1 d . . . . .
H17A H 0.074133 0.910320 -0.022711 0.105 Uiso 1 1 calc R U . . .
C18A C 0.1433(5) 0.9233(3) 0.0292(3) 0.075(2) Uani 1 1 d . . . . .
C19A C 0.0947(4) 0.9500(3) 0.0978(3) 0.0732(19) Uani 1 1 d . . . . .
C20A C 0.2084(6) 0.9087(3) -0.0018(4) 0.090(2) Uani 1 1 d . . . . .
C21A C 0.3394(5) 0.8803(3) 0.0169(4) 0.084(2) Uani 1 1 d . . . . .
C22A C 0.3604(5) 0.8812(3) -0.0350(3) 0.097(3) Uani 1 1 d . . . . .
H22A H 0.326179 0.890153 -0.063860 0.116 Uiso 1 1 calc R U . . .
C23A C 0.4334(8) 0.8685(4) -0.0427(5) 0.129(4) Uani 1 1 d . . . . .
H23A H 0.448129 0.867585 -0.077187 0.155 Uiso 1 1 calc R U . . .
C24A C 0.4842(7) 0.8574(4) -0.0029(6) 0.121(4) Uani 1 1 d . . . . .
H24A H 0.533367 0.850345 -0.009795 0.145 Uiso 1 1 calc R U . . .
C25A C 0.4617(5) 0.8567(3) 0.0492(5) 0.093(3) Uani 1 1 d . . . . .
C26A C 0.5102(5) 0.8460(4) 0.0928(6) 0.108(3) Uani 1 1 d . . . . .
C27A C 0.4865(4) 0.8423(3) 0.1428(4) 0.095(3) Uani 1 1 d . . . . .
H27A H 0.519240 0.836222 0.171757 0.114 Uiso 1 1 calc R U . . .
C28A C 0.4135(5) 0.8474(3) 0.1514(4) 0.078(2) Uani 1 1 d . . . . .
C29A C 0.3902(5) 0.8660(3) 0.0593(4) 0.080(2) Uani 1 1 d . . . . .
C30A C 0.3837(4) 0.8372(3) 0.2072(3) 0.0668(18) Uani 1 1 d . . . . .
C31A C 0.2681(3) 0.8221(2) 0.2520(3) 0.0562(16) Uani 1 1 d . . . . .
C32A C 0.2836(4) 0.8219(3) 0.3032(3) 0.0642(17) Uani 1 1 d . . . . .
H32A H 0.330727 0.823492 0.312592 0.077 Uiso 1 1 calc R U . . .
C33A C 0.2303(4) 0.8195(3) 0.3408(3) 0.0680(18) Uani 1 1 d . . . . .
H33A H 0.241656 0.819536 0.375695 0.082 Uiso 1 1 calc R U . . .
C34A C 0.1624(4) 0.8170(3) 0.3289(3) 0.0674(18) Uani 1 1 d . . . . .
H34A H 0.126598 0.817416 0.354713 0.081 Uiso 1 1 calc R U . . .
C35A C 0.1445(3) 0.8140(3) 0.2787(3) 0.0557(15) Uani 1 1 d . . . . .
C36A C 0.0757(3) 0.8112(3) 0.2628(3) 0.0621(17) Uani 1 1 d . . . . .
C37A C 0.0641(3) 0.8057(3) 0.2137(3) 0.0612(16) Uani 1 1 d . . . . .
H37A H 0.017973 0.803834 0.202462 0.073 Uiso 1 1 calc R U . . .
C38A C 0.1225(3) 0.8030(2) 0.1812(2) 0.0540(15) Uani 1 1 d . . . . .
C39A C 0.1983(3) 0.8147(2) 0.2408(2) 0.0516(15) Uani 1 1 d . . . . .
C40A C 0.1123(4) 0.7916(3) 0.1298(3) 0.0618(17) Uani 1 1 d . . . . .
C41A C 0.1852(4) 0.7655(3) 0.0605(2) 0.0630(17) Uani 1 1 d . . . . .
C42A C 0.1318(4) 0.7729(3) 0.0229(3) 0.076(2) Uani 1 1 d . . . . .
H42A H 0.083190 0.783235 0.029788 0.091 Uiso 1 1 calc R U . . .
C43A C 0.1512(6) 0.7648(3) -0.0259(3) 0.094(3) Uani 1 1 d . . . . .
H43A H 0.114579 0.769659 -0.051808 0.112 Uiso 1 1 calc R U . . .
C44A C 0.2192(7) 0.7504(4) -0.0376(3) 0.098(3) Uani 1 1 d . . . . .
H44A H 0.230020 0.746789 -0.071692 0.117 Uiso 1 1 calc R U . . .
C45A C 0.2735(5) 0.7407(3) 0.0006(3) 0.077(2) Uani 1 1 d . . . . .
C46A C 0.3463(6) 0.7226(3) -0.0067(3) 0.090(2) Uani 1 1 d . . . . .
C47A C 0.3960(4) 0.7130(3) 0.0329(3) 0.077(2) Uani 1 1 d D . . . .
H47A H 0.445129 0.701714 0.027957 0.092 Uiso 1 1 calc R U . . .
C48A C 0.3734(4) 0.7202(3) 0.0817(3) 0.0653(17) Uani 1 1 d . . . . .
C49A C 0.2570(4) 0.7479(3) 0.0508(2) 0.0635(17) Uani 1 1 d . . . . .
C50A C 0.4269(4) 0.7065(3) 0.1282(3) 0.0667(18) Uani 1 1 d . . . . .
C51A C 0.4245(3) 0.6894(3) 0.2273(3) 0.0615(17) Uani 1 1 d . . . . .
C52A C 0.4949(4) 0.6900(3) 0.2372(3) 0.0732(19) Uani 1 1 d . . . . .
H52A H 0.527823 0.695100 0.208552 0.088 Uiso 1 1 calc R U . . .
C53A C 0.5172(4) 0.6830(3) 0.2893(4) 0.083(2) Uani 1 1 d . . . . .
H53A H 0.566261 0.681982 0.295801 0.100 Uiso 1 1 calc R U . . .
C54A C 0.4727(4) 0.6774(3) 0.3317(3) 0.078(2) Uani 1 1 d . . . . .
H54A H 0.489645 0.675188 0.366163 0.094 Uiso 1 1 calc R U . . .
C55A C 0.3997(3) 0.6751(3) 0.3232(3) 0.0629(17) Uani 1 1 d . . . . .
C56A C 0.3487(4) 0.6682(3) 0.3649(3) 0.0669(18) Uani 1 1 d . . . . .
C57A C 0.2802(4) 0.6622(3) 0.3544(3) 0.0610(16) Uani 1 1 d . . . . .
H57A H 0.245560 0.656304 0.381961 0.073 Uiso 1 1 calc R U . . .
C58A C 0.2638(3) 0.6652(2) 0.3014(2) 0.0500(14) Uani 1 1 d . . . . .
C59A C 0.3766(3) 0.6801(3) 0.2711(3) 0.0550(15) Uani 1 1 d . . . . .
C60A C 0.1909(3) 0.6544(2) 0.2906(3) 0.0554(15) Uani 1 1 d . . . . .
C61A C 0.1271(3) 0.6462(2) 0.2129(2) 0.0515(15) Uani 1 1 d . . . . .
C62A C 0.0572(4) 0.6595(3) 0.2245(3) 0.0647(17) Uani 1 1 d . . . . .
H62A H 0.045638 0.667338 0.256591 0.078 Uiso 1 1 calc R U . . .
C63A C 0.0029(4) 0.6613(3) 0.1887(3) 0.075(2) Uani 1 1 d . . . . .
H63A H -0.045363 0.668675 0.197917 0.091 Uiso 1 1 calc R U . . .
C64A C 0.0175(4) 0.6528(3) 0.1407(3) 0.0672(17) Uani 1 1 d . . . . .
H64A H -0.020243 0.656858 0.116016 0.081 Uiso 1 1 calc R U . . .
C65A C 0.0889(3) 0.6379(3) 0.1282(3) 0.0598(16) Uani 1 1 d . . . . .
C66A C 0.1112(4) 0.6263(3) 0.0802(3) 0.0667(18) Uani 1 1 d . . . . .
C67A C 0.1804(4) 0.6099(3) 0.0734(3) 0.0610(16) Uani 1 1 d . . . . .
H67A H 0.195395 0.602416 0.041633 0.073 Uiso 1 1 calc R U . . .
C68A C 0.2297(3) 0.6040(3) 0.1139(2) 0.0542(15) Uani 1 1 d . . . . .
C69A C 0.1438(3) 0.6322(3) 0.1656(2) 0.0553(15) Uani 1 1 d . . . . .
C70A C 0.3069(3) 0.5827(3) 0.1076(3) 0.0574(16) Uani 1 1 d . . . . .
C71A C 0.4233(3) 0.5580(3) 0.1594(2) 0.0553(15) Uani 1 1 d . . . . .
C72A C 0.4694(4) 0.5567(3) 0.1185(3) 0.0697(18) Uani 1 1 d . . . . .
H72A H 0.451767 0.561396 0.083367 0.084 Uiso 1 1 calc R U . . .
C73A C 0.5428(4) 0.5485(3) 0.1295(4) 0.087(2) Uani 1 1 d . . . . .
H73A H 0.574994 0.548082 0.101335 0.105 Uiso 1 1 calc R U . . .
C74A C 0.5685(4) 0.5411(3) 0.1791(3) 0.081(2) Uani 1 1 d . . . . .
H74A H 0.618424 0.537054 0.185077 0.097 Uiso 1 1 calc R U . . .
C75A C 0.5232(4) 0.5394(3) 0.2221(3) 0.0700(18) Uani 1 1 d . . . . .
C76A C 0.5469(4) 0.5301(3) 0.2758(3) 0.076(2) Uani 1 1 d . . . . .
C77A C 0.4991(4) 0.5258(3) 0.3160(3) 0.0695(18) Uani 1 1 d . . . . .
H77A H 0.515289 0.518460 0.352304 0.083 Uiso 1 1 calc R U . . .
C78A C 0.4268(3) 0.5322(3) 0.3044(2) 0.0610(17) Uani 1 1 d D . . . .
C79A C 0.4494(3) 0.5462(3) 0.2135(3) 0.0567(16) Uani 1 1 d . . . . .
C80A C 0.3742(4) 0.5260(3) 0.3497(3) 0.0669(18) Uani 1 1 d D . . . .
N1A N 0.3661(5) 1.0261(4) 0.0375(4) 0.110(3) Uani 1 1 d . . . . .
N2A N 0.3032(4) 0.9935(2) 0.1428(3) 0.0900(19) Uani 1 1 d . . . . .
N3A N 0.1719(3) 0.9713(2) 0.1539(2) 0.0725(15) Uani 1 1 d . . . . .
H3AA H 0.202777 0.968806 0.129097 0.087 Uiso 1 1 calc R U . . .
N4A N 0.1529(3) 0.9377(2) 0.0709(2) 0.0779(17) Uani 1 1 d . . . . .
N5A N 0.2693(4) 0.8952(2) 0.0291(3) 0.0804(17) Uani 1 1 d . . . . .
H5A H 0.263524 0.895999 0.062061 0.096 Uiso 1 1 calc R U . . .
N6A N 0.3648(4) 0.8604(2) 0.1106(3) 0.0778(17) Uani 1 1 d . . . . .
N7A N 0.3147(3) 0.8292(2) 0.2095(2) 0.0608(13) Uani 1 1 d . . . . .
H7AA H 0.296999 0.828539 0.179300 0.073 Uiso 1 1 calc R U . . .
N8A N 0.1873(3) 0.80821(19) 0.19236(19) 0.0526(12) Uani 1 1 d . . . . .
N9A N 0.1739(3) 0.7764(2) 0.10858(18) 0.0565(13) Uani 1 1 d . . . . .
H9A H 0.212742 0.772895 0.127689 0.068 Uiso 1 1 calc R U . . .
N10A N 0.3068(3) 0.7363(2) 0.0913(2) 0.0605(13) Uani 1 1 d . . . . .
N11A N 0.3958(3) 0.6989(2) 0.1768(2) 0.0565(12) Uani 1 1 d . . . . .
H11A H 0.349413 0.700221 0.175848 0.068 Uiso 1 1 calc R U . . .
N12A N 0.3084(3) 0.67515(19) 0.26084(19) 0.0511(12) Uani 1 1 d . . . . .
N13A N 0.1860(3) 0.6498(2) 0.24139(19) 0.0533(12) Uani 1 1 d . . . . .
H13B H 0.226422 0.648807 0.224475 0.064 Uiso 1 1 calc R U . . .
N14A N 0.2136(3) 0.6149(2) 0.15843(19) 0.0526(12) Uani 1 1 d . . . . .
N15A N 0.3487(3) 0.5719(2) 0.15178(19) 0.0540(12) Uani 1 1 d . . . . .
H15A H 0.325722 0.573804 0.180682 0.065 Uiso 1 1 calc R U . . .
N16A N 0.4011(3) 0.5427(2) 0.2540(2) 0.0579(13) Uani 1 1 d . . . . .
O1A O 0.3123(4) 1.0650(3) 0.0286(3) 0.139(3) Uani 1 1 d . . . . .
O2A O 0.3892(3) 1.0068(3) 0.0028(3) 0.122(2) Uani 1 1 d . . . . .
O3A O 0.1641(3) 0.9832(2) 0.2351(2) 0.0903(15) Uani 1 1 d . . . . .
O4A O 0.2048(3) 0.9075(2) -0.0475(2) 0.1000(17) Uani 1 1 d . . . . .
O5A O 0.4191(3) 0.8364(2) 0.2450(3) 0.0845(14) Uani 1 1 d . . . . .
O6A O 0.0519(3) 0.79433(19) 0.11155(17) 0.0708(12) Uani 1 1 d . . . . .
O7A O 0.4913(3) 0.7021(2) 0.1209(2) 0.0772(13) Uani 1 1 d . . . . .
O8A O 0.1443(2) 0.64888(19) 0.32395(17) 0.0673(11) Uani 1 1 d . . . . .
O9A O 0.3283(2) 0.57667(19) 0.06546(17) 0.0692(12) Uani 1 1 d . . . . .
O10A O 0.3991(3) 0.5216(2) 0.39508(19) 0.0845(14) Uani 1 1 d . . . . .
O11A O 0.3098(3) 0.52615(19) 0.34103(17) 0.0698(12) Uani 1 1 d . . . . .
C1B C 0.3961(5) 0.9653(5) 0.3326(4) 0.112(3) Uiso 1 1 d . . . . .
C2B C 0.3771(5) 0.9063(5) 0.3707(4) 0.127(3) Uiso 1 1 d . . . . .
C3B C 0.3521(5) 0.9093(5) 0.4262(4) 0.125(3) Uiso 1 1 d . . . . .
C4B C 0.4439(7) 0.8521(6) 0.3820(5) 0.159(4) Uiso 1 1 d . . . . .
C5B C -0.0535(5) 0.8976(4) -0.0109(3) 0.089(2) Uani 1 1 d . . . . .
C6B C -0.1315(6) 0.8872(5) -0.0085(4) 0.129(3) Uani 1 1 d . . . . .
C7B C -0.1447(7) 0.8664(6) -0.0544(5) 0.150(4) Uani 1 1 d . . . . .
C8B C -0.1424(8) 0.8356(7) 0.0492(4) 0.186(6) Uani 1 1 d . . . . .
C9B C 0.6287(6) 0.8428(5) 0.1127(5) 0.142(4) Uani 1 1 d D U . . .
C10B C 0.6526(6) 0.7807(5) 0.1580(5) 0.143(3) Uani 1 1 d D U . . .
C11B C 0.7248(8) 0.7819(7) 0.1893(7) 0.190(5) Uani 1 1 d . U . . .
C12B C 0.6746(8) 0.7293(6) 0.1331(5) 0.177(5) Uani 1 1 d . U . . .
C13B C -0.0501(6) 0.8211(6) 0.2786(5) 0.147(2) Uani 1 1 d . . . . .
C14B C -0.0964(6) 0.8385(6) 0.3174(5) 0.147(2) Uani 1 1 d . . . . .
C15B C -0.1745(5) 0.8418(6) 0.2992(5) 0.147(2) Uani 1 1 d . . . . .
C16B C -0.0852(5) 0.8983(6) 0.3224(5) 0.147(2) Uani 1 1 d . . . . .
C17B C 0.4316(12) 0.6977(7) -0.0657(7) 0.265(5) Uiso 1 1 d D . . . .
C18B C 0.4420(8) 0.6300(7) -0.0501(6) 0.265(5) Uiso 1 1 d D . . . .
C19B C 0.3917(7) 0.6291(10) -0.0929(7) 0.265(5) Uiso 1 1 d D . . . .
C20B C 0.5171(7) 0.6004(10) -0.0542(8) 0.265(5) Uiso 1 1 d D . . . .
C21B C 0.3203(4) 0.6587(4) 0.4559(3) 0.093(2) Uani 1 1 d . . . . .
C22B C 0.3603(5) 0.6594(4) 0.5060(3) 0.101(3) Uani 1 1 d . . . . .
C23B C 0.3874(6) 0.7202(6) 0.4897(4) 0.142(4) Uani 1 1 d . . . . .
C24B C 0.3054(6) 0.6521(6) 0.5523(4) 0.139(4) Uani 1 1 d . . . . .
C25B C 0.0783(4) 0.6297(4) -0.0082(3) 0.087(2) Uani 1 1 d . . . . .
C26B C 0.0106(5) 0.6406(4) -0.0429(3) 0.103(3) Uani 1 1 d . . . . .
C27B C -0.0317(5) 0.7033(4) -0.0560(4) 0.119(3) Uani 1 1 d . . . . .
C28B C 0.0382(5) 0.6339(5) -0.0979(3) 0.124(3) Uani 1 1 d . . . . .
C29B C 0.6444(4) 0.5213(5) 0.3359(4) 0.111(3) Uani 1 1 d . . . . .
C30B C 0.7249(5) 0.5286(6) 0.3283(5) 0.128(3) Uani 1 1 d . . . . .
C31B C 0.7325(7) 0.5918(8) 0.2846(8) 0.189(6) Uani 1 1 d . . . . .
C32B C 0.7686(5) 0.4786(6) 0.3125(5) 0.148(4) Uani 1 1 d . . . . .
O1B O 0.4285(3) 0.9661(3) 0.2822(3) 0.1127(19) Uani 1 1 d . . . . .
O2B O -0.0466(3) 0.9231(2) 0.0279(2) 0.0930(15) Uani 1 1 d . . . . .
O3B O 0.5798(3) 0.8402(3) 0.0795(3) 0.126(2) Uani 1 1 d . U . . .
O4B O 0.0241(2) 0.8150(2) 0.29790(19) 0.0828(14) Uani 1 1 d . . . . .
O5B O 0.3597(4) 0.7154(3) -0.0541(2) 0.127(2) Uani 1 1 d . . . . .
O6B O 0.3721(2) 0.6667(2) 0.41331(18) 0.0753(12) Uani 1 1 d . . . . .
O7B O 0.0561(2) 0.6351(2) 0.04425(18) 0.0778(13) Uani 1 1 d . . . . .
O8B O 0.6187(3) 0.5262(2) 0.2825(2) 0.0963(16) Uani 1 1 d . . . . .
C1C C 0.1047(4) 0.0092(3) 0.3640(3) 0.073(2) Uani 1 1 d . . . . .
C2C C 0.0514(5) 0.0029(3) 0.3335(3) 0.080(2) Uani 1 1 d . . . . .
H2C H 0.062955 -0.014325 0.307103 0.096 Uiso 1 1 calc R U . . .
C3C C -0.0183(5) 0.0217(4) 0.3415(3) 0.089(2) Uani 1 1 d . . . . .
H3C H -0.054953 0.019527 0.319036 0.107 Uiso 1 1 calc R U . . .
C4C C -0.0357(4) 0.0433(3) 0.3811(3) 0.0733(19) Uani 1 1 d . . . . .
H4C H -0.084366 0.054920 0.387020 0.088 Uiso 1 1 calc R U . . .
C5C C 0.0186(4) 0.0488(3) 0.4141(3) 0.0645(17) Uani 1 1 d . . . . .
C6C C 0.0029(4) 0.0707(3) 0.4563(3) 0.0605(17) Uani 1 1 d . . . . .
C7C C 0.0577(4) 0.0704(3) 0.4895(2) 0.0629(17) Uani 1 1 d . . . . .
H7C H 0.048491 0.082004 0.519761 0.075 Uiso 1 1 calc R U . . .
C8C C 0.1278(4) 0.0524(3) 0.4768(3) 0.0601(16) Uani 1 1 d . . . . .
C9C C 0.0901(4) 0.0315(3) 0.4058(3) 0.0644(17) Uani 1 1 d . . . . .
C10C C 0.1870(4) 0.0563(3) 0.5100(3) 0.0711(19) Uani 1 1 d . . . . .
C11C C 0.3149(4) 0.0658(3) 0.5000(3) 0.0723(19) Uani 1 1 d . . . . .
C12C C 0.3321(4) 0.0613(3) 0.5523(3) 0.082(2) Uani 1 1 d . . . . .
H12C H 0.297131 0.056448 0.579489 0.099 Uiso 1 1 calc R U . . .
C13C C 0.4040(5) 0.0643(3) 0.5646(4) 0.089(2) Uani 1 1 d . . . . .
H13C H 0.416404 0.062426 0.600019 0.107 Uiso 1 1 calc R U . . .
C14C C 0.4543(5) 0.0697(3) 0.5263(4) 0.095(3) Uani 1 1 d . . . . .
H14C H 0.501949 0.069124 0.536346 0.114 Uiso 1 1 calc R U . . .
C15C C 0.4391(4) 0.0760(3) 0.4729(4) 0.078(2) Uani 1 1 d . . . . .
C16C C 0.4889(4) 0.0838(3) 0.4302(4) 0.080(2) Uani 1 1 d . . . . .
C17C C 0.4673(4) 0.0906(3) 0.3796(4) 0.079(2) Uani 1 1 d . . . . .
H17C H 0.500338 0.093648 0.351239 0.095 Uiso 1 1 calc R U . . .
C18C C 0.3944(4) 0.0932(3) 0.3698(4) 0.074(2) Uani 1 1 d . . . . .
C19C C 0.3679(4) 0.0750(3) 0.4592(4) 0.073(2) Uani 1 1 d . . . . .
C20C C 0.3688(5) 0.1086(3) 0.3110(3) 0.077(2) Uani 1 1 d . . . . .
C21C C 0.2510(4) 0.1375(3) 0.2613(3) 0.0710(19) Uani 1 1 d . . . . .
C22C C 0.2698(5) 0.1285(3) 0.2141(3) 0.087(2) Uani 1 1 d . . . . .
H22C H 0.318474 0.117398 0.207702 0.104 Uiso 1 1 calc R U . . .
C23C C 0.2166(6) 0.1359(4) 0.1759(3) 0.093(2) Uani 1 1 d . . . . .
H23C H 0.229848 0.130457 0.142905 0.111 Uiso 1 1 calc R U . . .
C24C C 0.1470(6) 0.1504(3) 0.1837(3) 0.088(2) Uani 1 1 d . . . . .
H24C H 0.112361 0.153326 0.157076 0.106 Uiso 1 1 calc R U . . .
C25C C 0.1252(4) 0.1611(3) 0.2300(3) 0.0681(18) Uani 1 1 d . . . . .
C26C C 0.0547(4) 0.1748(3) 0.2441(3) 0.0729(19) Uani 1 1 d . . . . .
C27C C 0.0392(4) 0.1852(3) 0.2910(3) 0.0641(17) Uani 1 1 d . . . . .
H27C H -0.008702 0.193906 0.300365 0.077 Uiso 1 1 calc R U . . .
C28C C 0.0959(4) 0.1824(3) 0.3242(2) 0.0588(16) Uani 1 1 d . . . . .
C29C C 0.1785(4) 0.1561(3) 0.2694(3) 0.0660(17) Uani 1 1 d . . . . .
C30C C 0.0801(4) 0.1981(3) 0.3740(2) 0.0595(16) Uani 1 1 d . . . . .
C31C C 0.1443(3) 0.2120(3) 0.4474(2) 0.0558(15) Uani 1 1 d . . . . .
C32C C 0.0886(4) 0.2152(3) 0.4809(3) 0.0692(18) Uani 1 1 d . . . . .
H32C H 0.041856 0.213638 0.470649 0.083 Uiso 1 1 calc R U . . .
C33C C 0.1020(5) 0.2208(3) 0.5304(3) 0.082(2) Uani 1 1 d . . . . .
H33C H 0.063511 0.223179 0.553636 0.099 Uiso 1 1 calc R U . . .
C34C C 0.1683(4) 0.2230(3) 0.5463(3) 0.082(2) Uani 1 1 d . . . . .
H34C H 0.175821 0.225798 0.580599 0.098 Uiso 1 1 calc R U . . .
C35C C 0.2245(4) 0.2212(3) 0.5128(3) 0.0665(17) Uani 1 1 d . . . . .
C36C C 0.2964(4) 0.2237(3) 0.5260(3) 0.075(2) Uani 1 1 d . . . . .
C37C C 0.3476(4) 0.2244(3) 0.4902(3) 0.0671(17) Uani 1 1 d . . . . .
H37C H 0.395176 0.225747 0.498954 0.081 Uiso 1 1 calc R U . . .
C38C C 0.3297(3) 0.2231(3) 0.4390(3) 0.0562(15) Uani 1 1 d . . . . .
C39C C 0.2136(3) 0.2171(3) 0.4618(2) 0.0568(16) Uani 1 1 d . . . . .
C40C C 0.3858(4) 0.2296(3) 0.3970(3) 0.0588(16) Uani 1 1 d . . . . .
C41C C 0.3939(4) 0.2479(3) 0.2975(3) 0.0677(18) Uani 1 1 d . . . . .
C42C C 0.4671(4) 0.2370(3) 0.2933(3) 0.082(2) Uani 1 1 d . . . . .
H42C H 0.497933 0.228274 0.324252 0.098 Uiso 1 1 calc R U . . .
C43C C 0.4955(5) 0.2390(4) 0.2426(5) 0.101(3) Uani 1 1 d . . . . .
H43C H 0.545712 0.232603 0.239388 0.121 Uiso 1 1 calc R U . . .
C44C C 0.4518(6) 0.2501(4) 0.1976(5) 0.113(3) Uani 1 1 d . . . . .
H44C H 0.472048 0.248826 0.164559 0.136 Uiso 1 1 calc R U . . .
C45C C 0.3778(5) 0.2631(3) 0.2004(3) 0.083(2) Uani 1 1 d . . . . .
C46C C 0.3288(6) 0.2753(4) 0.1561(3) 0.098(3) Uani 1 1 d . . . . .
C47C C 0.2588(5) 0.2905(3) 0.1615(3) 0.077(2) Uani 1 1 d . . . . .
H47C H 0.225935 0.300301 0.131497 0.092 Uiso 1 1 calc R U . . .
C48C C 0.2348(4) 0.2918(3) 0.2117(3) 0.0666(18) Uani 1 1 d . . . . .
C49C C 0.3489(4) 0.2639(3) 0.2494(3) 0.0664(18) Uani 1 1 d . . . . .
C50C C 0.1563(4) 0.3104(3) 0.2173(3) 0.0615(16) Uani 1 1 d . . . . .
C51C C 0.0765(3) 0.3375(3) 0.2835(3) 0.0647(16) Uani 1 1 d . U . . .
C52C C 0.0110(4) 0.3389(3) 0.2621(3) 0.0730(18) Uani 1 1 d . U . . .
H52C H 0.007524 0.331867 0.229331 0.088 Uiso 1 1 calc R U . . .
C53C C -0.0499(4) 0.3507(3) 0.2888(4) 0.091(2) Uani 1 1 d . U . . .
H53C H -0.094994 0.352171 0.273457 0.109 Uiso 1 1 calc R U . . .
C54C C -0.0475(4) 0.3605(3) 0.3369(4) 0.095(2) Uani 1 1 d . U . . .
H54C H -0.090080 0.367119 0.354938 0.114 Uiso 1 1 calc R U . . .
C55C C 0.0175(4) 0.3605(3) 0.3583(3) 0.0731(17) Uani 1 1 d . U . . .
C56C C 0.0260(4) 0.3709(3) 0.4071(3) 0.085(2) Uani 1 1 d . U . . .
C57C C 0.0911(4) 0.3756(3) 0.4227(3) 0.0784(19) Uani 1 1 d . U . . .
H57C H 0.097014 0.384297 0.454273 0.094 Uiso 1 1 calc R U . . .
C58C C 0.1490(3) 0.3673(3) 0.3917(2) 0.0600(16) Uani 1 1 d . U . . .
C59C C 0.0805(3) 0.3513(3) 0.3308(3) 0.0587(15) Uani 1 1 d . U . . .
C60C C 0.2199(4) 0.3758(3) 0.4077(3) 0.0615(17) Uani 1 1 d . . . . .
C61C C 0.3434(3) 0.3758(3) 0.3752(3) 0.0584(16) Uani 1 1 d . . . . .
C62C C 0.3795(4) 0.3677(3) 0.4234(3) 0.0673(18) Uani 1 1 d . . . . .
H62C H 0.354053 0.364137 0.455796 0.081 Uiso 1 1 calc R U . . .
C63C C 0.4527(4) 0.3648(3) 0.4239(3) 0.080(2) Uani 1 1 d . . . . .
H63C H 0.477109 0.359836 0.456803 0.096 Uiso 1 1 calc R U . . .
C64C C 0.4903(4) 0.3689(3) 0.3780(4) 0.079(2) Uani 1 1 d . . . . .
H64C H 0.540652 0.365187 0.379974 0.094 Uiso 1 1 calc R U . . .
C65C C 0.4564(3) 0.3784(3) 0.3281(3) 0.0608(17) Uani 1 1 d . . . . .
C66C C 0.4911(4) 0.3835(3) 0.2787(3) 0.0665(17) Uani 1 1 d . . . . .
C67C C 0.4523(3) 0.3964(3) 0.2317(3) 0.0638(17) Uani 1 1 d . . . . .
H67C H 0.475078 0.401029 0.197985 0.077 Uiso 1 1 calc R U . . .
C68C C 0.3773(3) 0.4026(2) 0.2340(3) 0.0550(15) Uani 1 1 d . . . . .
C69C C 0.3814(3) 0.3834(2) 0.3264(2) 0.0548(15) Uani 1 1 d . . . . .
C70C C 0.3319(3) 0.4202(3) 0.1822(3) 0.0568(15) Uani 1 1 d . . . . .
C71C C 0.2025(4) 0.4486(3) 0.1545(3) 0.0604(16) Uani 1 1 d . . . . .
C72C C 0.2033(4) 0.4444(3) 0.1045(3) 0.0677(18) Uani 1 1 d . . . . .
H72C H 0.246878 0.431680 0.090635 0.081 Uiso 1 1 calc R U . . .
C73C C 0.1389(5) 0.4590(3) 0.0735(3) 0.079(2) Uani 1 1 d . . . . .
H73C H 0.139423 0.457110 0.038171 0.095 Uiso 1 1 calc R U . . .
C74C C 0.0763(4) 0.4758(3) 0.0933(3) 0.0741(19) Uani 1 1 d . . . . .
H74C H 0.033202 0.483733 0.072461 0.089 Uiso 1 1 calc R U . . .
C75C C 0.0742(4) 0.4815(3) 0.1438(3) 0.0684(18) Uani 1 1 d . . . . .
C76C C 0.0107(4) 0.4987(3) 0.1691(3) 0.074(2) Uani 1 1 d . . . . .
C77C C 0.0151(4) 0.5037(3) 0.2186(3) 0.079(2) Uani 1 1 d . . . . .
H77C H -0.026887 0.514217 0.235443 0.094 Uiso 1 1 calc R U . . .
C78C C 0.0814(4) 0.4933(3) 0.2441(2) 0.0648(17) Uani 1 1 d D . . . .
C79C C 0.1377(4) 0.4703(3) 0.1751(3) 0.0602(16) Uani 1 1 d . . . . .
C80C C 0.0858(5) 0.5032(3) 0.2970(2) 0.0674(18) Uani 1 1 d D . . . .
N1C N 0.1777(4) -0.0117(3) 0.3560(2) 0.0806(17) Uani 1 1 d . . . . .
N2C N 0.1449(3) 0.0340(2) 0.4370(2) 0.0680(15) Uani 1 1 d . . . . .
N3C N 0.2489(3) 0.0615(2) 0.4835(2) 0.0682(14) Uani 1 1 d . . . . .
H3CA H 0.246652 0.062347 0.449883 0.082 Uiso 1 1 calc R U . . .
N4C N 0.3465(3) 0.0847(2) 0.4081(3) 0.0673(14) Uani 1 1 d . . . . .
N5C N 0.2973(3) 0.1272(2) 0.3045(2) 0.0697(15) Uani 1 1 d . . . . .
H5C H 0.277057 0.133732 0.332556 0.084 Uiso 1 1 calc R U . . .
N6C N 0.1640(3) 0.1675(2) 0.3156(2) 0.0613(13) Uani 1 1 d . . . . .
N7C N 0.1390(3) 0.2028(2) 0.39897(19) 0.0527(12) Uani 1 1 d . . . . .
H7CA H 0.179135 0.199500 0.382180 0.063 Uiso 1 1 calc R U . . .
N8C N 0.2660(3) 0.2187(2) 0.42527(19) 0.0532(12) Uani 1 1 d . . . . .
N9C N 0.3588(3) 0.2428(2) 0.3453(2) 0.0585(13) Uani 1 1 d . . . . .
H9C H 0.311985 0.248857 0.342006 0.070 Uiso 1 1 calc R U . . .
N10C N 0.2774(3) 0.2784(2) 0.2556(2) 0.0566(13) Uani 1 1 d . . . . .
N11C N 0.1416(3) 0.3234(2) 0.26224(18) 0.0531(12) Uani 1 1 d . . . . .
H11C H 0.179307 0.322912 0.281051 0.064 Uiso 1 1 calc R U . . .
N12C N 0.1458(3) 0.3536(2) 0.34800(19) 0.0533(12) Uani 1 1 d . U . . .
N13C N 0.2710(3) 0.3735(2) 0.37232(19) 0.0557(12) Uani 1 1 d . . . . .
H13D H 0.256711 0.369975 0.342469 0.067 Uiso 1 1 calc R U . . .
N14C N 0.3418(3) 0.3962(2) 0.2795(2) 0.0534(12) Uani 1 1 d . . . . .
N15C N 0.2623(3) 0.4324(2) 0.1900(2) 0.0591(13) Uani 1 1 d . . . . .
H15C H 0.252419 0.429606 0.223690 0.071 Uiso 1 1 calc R U . . .
N16C N 0.1411(3) 0.4767(2) 0.2238(2) 0.0593(13) Uani 1 1 d . . . . .
O1C O 0.2186(3) 0.0233(3) 0.3412(2) 0.1000(17) Uani 1 1 d . . . . .
O2C O 0.1946(3) -0.0651(3) 0.3629(3) 0.1137(19) Uani 1 1 d . . . . .
O3C O 0.1785(3) 0.0562(2) 0.5571(2) 0.0867(14) Uani 1 1 d . . . . .
O4C O 0.4095(3) 0.1043(2) 0.2755(2) 0.1029(17) Uani 1 1 d . . . . .
O5C O 0.0194(2) 0.20433(19) 0.38913(16) 0.0650(11) Uani 1 1 d . . . . .
O6C O 0.4491(2) 0.22356(19) 0.40916(19) 0.0738(12) Uani 1 1 d . . . . .
O7C O 0.1125(3) 0.3135(2) 0.18280(18) 0.0796(13) Uani 1 1 d . . . . .
O8C O 0.2278(3) 0.3863(2) 0.44916(19) 0.0837(14) Uani 1 1 d . . . . .
O9C O 0.3583(2) 0.4231(2) 0.13833(18) 0.0763(13) Uani 1 1 d . . . . .
O10C O 0.0269(3) 0.5124(2) 0.3185(2) 0.0945(15) Uani 1 1 d . . . . .
O11C O 0.1445(3) 0.5024(2) 0.31613(19) 0.0757(13) Uani 1 1 d . . . . .
C1D C -0.0834(4) 0.1211(3) 0.4970(3) 0.087(2) Uani 1 1 d D . . . .
C2D C -0.1572(4) 0.1577(4) 0.4787(4) 0.123(3) Uani 1 1 d D . . . .
C3D C -0.1540(5) 0.2107(4) 0.4209(4) 0.121(3) Uani 1 1 d . . . . .
C4D C -0.1758(9) 0.1853(6) 0.5218(5) 0.205(7) Uani 1 1 d . . . . .
C5D C 0.6082(4) 0.0960(4) 0.4021(5) 0.115(3) Uani 1 1 d . . . . .
C6D C 0.6695(6) 0.1121(5) 0.4217(5) 0.134(4) Uani 1 1 d . . . . .
C7D C 0.7299(5) 0.1142(5) 0.3806(5) 0.140(4) Uani 1 1 d . . . . .
C8D C 0.6460(5) 0.1776(5) 0.4250(5) 0.133(4) Uani 1 1 d . . . . .
C9D C -0.0702(4) 0.1854(4) 0.2230(3) 0.092(2) Uani 1 1 d . . . . .
C10D C -0.1162(5) 0.1793(4) 0.1789(3) 0.106(3) Uani 1 1 d . . . . .
C11D C -0.0940(6) 0.1188(4) 0.1754(4) 0.130(4) Uani 1 1 d . . . . .
C12D C -0.1959(6) 0.1900(6) 0.1959(4) 0.148(4) Uani 1 1 d . . . . .
C13D C 0.3792(5) 0.2312(4) 0.5885(4) 0.114(3) Uiso 1 1 d . . . . .
C14D C 0.3793(7) 0.2235(6) 0.6523(5) 0.155(4) Uiso 1 1 d . . . . .
C15D C 0.3700(7) 0.1604(7) 0.6869(6) 0.171(5) Uiso 1 1 d . . . . .
C16D C 0.3251(7) 0.2719(6) 0.6597(5) 0.164(4) Uiso 1 1 d . . . . .
C17D C 0.3051(10) 0.2733(8) 0.0670(8) 0.217(3) Uiso 1 1 d . . . . .
C18D C 0.3511(9) 0.2446(8) 0.0339(7) 0.217(3) Uiso 1 1 d D . . . .
C19D C 0.3952(9) 0.2899(8) -0.0034(7) 0.217(3) Uiso 1 1 d D . . . .
C20D C 0.3035(9) 0.2193(8) 0.0073(7) 0.217(3) Uiso 1 1 d D . . . .
C21D C -0.0261(6) 0.3815(5) 0.4887(5) 0.139(4) Uiso 1 1 d . . . . .
C22D C -0.1010(8) 0.3764(7) 0.5196(6) 0.179(5) Uiso 1 1 d . . . . .
C23D C -0.1083(10) 0.3103(9) 0.5335(8) 0.225(7) Uiso 1 1 d . . . . .
C24D C -0.1542(8) 0.4225(7) 0.4802(6) 0.182(5) Uiso 1 1 d . . . . .
C25D C 0.6026(4) 0.3776(4) 0.2345(4) 0.101(3) Uani 1 1 d . . . . .
C26D C 0.6810(5) 0.3804(6) 0.2495(4) 0.145(4) Uani 1 1 d . . . . .
C27D C 0.7087(6) 0.3190(7) 0.2952(5) 0.188(6) Uani 1 1 d . . . . .
C28D C 0.7228(6) 0.3912(7) 0.1983(5) 0.176(5) Uani 1 1 d . . . . .
C29D C -0.1157(4) 0.5303(4) 0.1593(4) 0.110(3) Uani 1 1 d . . . . .
C30D C -0.1716(5) 0.5486(6) 0.1125(5) 0.142(4) Uani 1 1 d . . . . .
C31D C -0.2419(5) 0.5678(7) 0.1353(5) 0.163(5) Uani 1 1 d . . . . .
C32D C -0.1551(6) 0.6030(7) 0.0616(5) 0.163(5) Uani 1 1 d . . . . .
O1D O -0.0664(3) 0.0894(2) 0.46081(18) 0.0746(12) Uani 1 1 d . . . . .
O2D O 0.5561(3) 0.0851(2) 0.4453(3) 0.0979(17) Uani 1 1 d . . . . .
O3D O 0.0032(3) 0.1767(2) 0.20744(19) 0.0878(15) Uani 1 1 d . . . . .
O4D O 0.3047(3) 0.2257(3) 0.5761(2) 0.0976(16) Uani 1 1 d . . . . .
O5D O 0.3594(4) 0.2709(3) 0.1100(3) 0.136(2) Uani 1 1 d . . . . .
O6D O -0.0353(3) 0.3750(3) 0.4341(3) 0.1156(19) Uani 1 1 d . . . . .
O7D O 0.5627(2) 0.3762(2) 0.2825(2) 0.0823(14) Uani 1 1 d . . . . .
O8D O -0.0499(3) 0.5102(2) 0.1375(2) 0.1005(16) Uani 1 1 d . . . . .
O2W O 0.0433(5) 0.5349(5) 0.4097(4) 0.201(4) Uiso 1 1 d . . . . .
O1W O 0.3028(5) 0.5081(4) 0.4747(4) 0.190(3) 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
K1 C61A 3.527(6) . ?
K1 C69A 3.464(6) . ?
K1 C80A 3.378(9) . ?
K1 N14A 2.925(5) . ?
K1 N16A 2.963(5) . ?
K1 O11A 2.457(5) . ?
K1 C69C 3.447(6) . ?
K1 C78C 3.515(7) . ?
K1 C80C 3.346(9) . ?
K1 N14C 2.905(5) . ?
K1 N16C 2.863(5) . ?
K1 O11C 2.478(5) . ?
K2 C60A 3.427(6) . ?
K2 O8A 2.982(5) . ?
K2 O11A 2.755(5) . ?
K2 C60C 3.435(7) . ?
K2 O8C 2.964(5) . ?
K2 O11C 2.709(5) . ?
K2 O2W 2.777(10) . ?
K2 O1W 2.782(10) . ?
C1A C2A 1.375(12) . ?
C1A C9A 1.420(12) . ?
C1A N1A 1.439(12) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.418(14) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.356(13) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.411(12) . ?
C5A C6A 1.433(12) . ?
C5A C9A 1.423(12) . ?
C6A C7A 1.348(11) . ?
C6A O1B 1.355(10) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.398(11) . ?
C8A C10A 1.482(11) . ?
C8A N2A 1.344(9) . ?
C9A N2A 1.383(11) . ?
C10A N3A 1.344(9) . ?
C10A O3A 1.232(8) . ?
C11A C12A 1.400(10) . ?
C11A C19A 1.415(10) . ?
C11A N3A 1.363(9) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.374(10) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.325(10) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.434(10) . ?
C15A C16A 1.408(11) . ?
C15A C19A 1.434(11) . ?
C16A C17A 1.393(11) . ?
C16A O2B 1.329(9) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.404(11) . ?
C18A C20A 1.534(11) . ?
C18A N4A 1.305(9) . ?
C19A N4A 1.353(9) . ?
C20A N5A 1.352(10) . ?
C20A O4A 1.221(9) . ?
C21A C22A 1.405(11) . ?
C21A C29A 1.395(11) . ?
C21A N5A 1.386(10) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.399(14) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.363(15) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.418(14) . ?
C25A C26A 1.408(13) . ?
C25A C29A 1.379(11) . ?
C26A C27A 1.352(13) . ?
C26A O3B 1.358(10) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.396(10) . ?
C28A C30A 1.499(10) . ?
C28A N6A 1.343(9) . ?
C29A N6A 1.383(9) . ?
C30A N7A 1.357(8) . ?
C30A O5A 1.211(8) . ?
C31A C32A 1.389(9) . ?
C31A C39A 1.425(8) . ?
C31A N7A 1.382(8) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.388(9) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.356(9) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.409(9) . ?
C35A C36A 1.408(8) . ?
C35A C39A 1.406(8) . ?
C36A C37A 1.380(9) . ?
C36A O4B 1.347(7) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.391(8) . ?
C38A C40A 1.511(9) . ?
C38A N8A 1.316(7) . ?
C39A N8A 1.374(7) . ?
C40A N9A 1.343(8) . ?
C40A O6A 1.241(7) . ?
C41A C42A 1.380(9) . ?
C41A C49A 1.411(9) . ?
C41A N9A 1.397(8) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.407(10) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.342(12) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.389(11) . ?
C45A C46A 1.413(11) . ?
C45A C49A 1.423(9) . ?
C46A C47A 1.353(11) . ?
C46A O5B 1.341(9) . ?
C47A H47A 0.9500 . ?
C47A C48A 1.409(9) . ?
C48A C50A 1.512(10) . ?
C48A N10A 1.312(8) . ?
C49A N10A 1.358(8) . ?
C50A N11A 1.350(8) . ?
C50A O7A 1.230(7) . ?
C51A C52A 1.376(9) . ?
C51A C59A 1.419(8) . ?
C51A N11A 1.371(8) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.385(10) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.358(10) . ?
C54A H54A 0.9500 . ?
C54A C55A 1.429(9) . ?
C55A C56A 1.421(9) . ?
C55A C59A 1.408(9) . ?
C56A C57A 1.384(9) . ?
C56A O6B 1.350(7) . ?
C57A H57A 0.9500 . ?
C57A C58A 1.410(8) . ?
C58A C60A 1.511(8) . ?
C58A N12A 1.317(7) . ?
C59A N12A 1.369(7) . ?
C60A N13A 1.353(7) . ?
C60A O8A 1.215(6) . ?
C61A C62A 1.372(8) . ?
C61A C69A 1.430(8) . ?
C61A N13A 1.402(7) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.404(9) . ?
C63A H63A 0.9500 . ?
C63A C64A 1.375(9) . ?
C64A H64A 0.9500 . ?
C64A C65A 1.411(9) . ?
C65A C66A 1.437(9) . ?
C65A C69A 1.410(8) . ?
C66A C67A 1.341(9) . ?
C66A O7B 1.367(7) . ?
C67A H67A 0.9500 . ?
C67A C68A 1.393(8) . ?
C68A C70A 1.501(9) . ?
C68A N14A 1.317(7) . ?
C69A N14A 1.357(7) . ?
C70A N15A 1.341(7) . ?
C70A O9A 1.226(7) . ?
C71A C72A 1.376(8) . ?
C71A C79A 1.424(8) . ?
C71A N15A 1.405(7) . ?
C72A H72A 0.9500 . ?
C72A C73A 1.402(10) . ?
C73A H73A 0.9500 . ?
C73A C74A 1.343(10) . ?
C74A H74A 0.9500 . ?
C74A C75A 1.394(10) . ?
C75A C76A 1.417(10) . ?
C75A C79A 1.402(9) . ?
C76A C77A 1.358(10) . ?
C76A O8B 1.368(8) . ?
C77A H77A 0.9500 . ?
C77A C78A 1.390(9) . ?
C78A C80A 1.511(2) . ?
C78A N16A 1.339(7) . ?
C79A N16A 1.374(7) . ?
C80A O10A 1.257(8) . ?
C80A O11A 1.253(8) . ?
N1A O1A 1.232(9) . ?
N1A O2A 1.224(9) . ?
N3A H3AA 0.8800 . ?
N5A H5A 0.8800 . ?
N7A H7AA 0.8800 . ?
N9A H9A 0.8800 . ?
N11A H11A 0.8800 . ?
N13A H13B 0.8800 . ?
N15A H15A 0.8800 . ?
C1B C2B 1.486(13) . ?
C1B O1B 1.442(11) . ?
C2B C3B 1.548(13) . ?
C2B C4B 1.611(16) . ?
C5B C6B 1.544(13) . ?
C5B O2B 1.413(9) . ?
C6B C7B 1.528(13) . ?
C6B C8B 1.574(14) . ?
C9B C10B 1.509(2) . ?
C9B O3B 1.322(13) . ?
C10B C11B 1.635(17) . ?
C10B C12B 1.624(16) . ?
C13B C14B 1.472(14) . ?
C13B O4B 1.480(11) . ?
C14B C15B 1.557(14) . ?
C14B C16B 1.565(16) . ?
C17B C18B 1.5097(11) . ?
C17B O5B 1.43(2) . ?
C18B C19B 1.5101(11) . ?
C18B C20B 1.5104(11) . ?
C21B C22B 1.551(10) . ?
C21B O6B 1.447(9) . ?
C22B C23B 1.544(14) . ?
C22B C24B 1.558(13) . ?
C25B C26B 1.526(10) . ?
C25B O7B 1.481(8) . ?
C26B C27B 1.510(12) . ?
C26B C28B 1.586(13) . ?
C29B C30B 1.571(13) . ?
C29B O8B 1.454(9) . ?
C30B C31B 1.538(17) . ?
C30B C32B 1.548(15) . ?
C1C C2C 1.378(10) . ?
C1C C9C 1.411(9) . ?
C1C N1C 1.437(9) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.368(10) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.355(10) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.426(9) . ?
C5C C6C 1.415(9) . ?
C5C C9C 1.395(9) . ?
C6C C7C 1.380(9) . ?
C6C O1D 1.341(7) . ?
C7C H7C 0.9500 . ?
C7C C8C 1.407(9) . ?
C8C C10C 1.486(9) . ?
C8C N2C 1.308(8) . ?
C9C N2C 1.371(8) . ?
C10C N3C 1.352(8) . ?
C10C O3C 1.245(8) . ?
C11C C12C 1.383(10) . ?
C11C C19C 1.428(10) . ?
C11C N3C 1.375(8) . ?
C12C H12C 0.9500 . ?
C12C C13C 1.438(10) . ?
C13C H13C 0.9500 . ?
C13C C14C 1.354(11) . ?
C14C H14C 0.9500 . ?
C14C C15C 1.384(11) . ?
C15C C16C 1.423(11) . ?
C15C C19C 1.422(10) . ?
C16C C17C 1.345(11) . ?
C16C O2D 1.361(9) . ?
C17C H17C 0.9500 . ?
C17C C18C 1.406(10) . ?
C18C C20C 1.515(11) . ?
C18C N4C 1.319(8) . ?
C19C N4C 1.334(9) . ?
C20C N5C 1.355(9) . ?
C20C O4C 1.222(8) . ?
C21C C22C 1.373(10) . ?
C21C C29C 1.415(10) . ?
C21C N5C 1.377(9) . ?
C22C H22C 0.9500 . ?
C22C C23C 1.390(11) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.345(11) . ?
C24C H24C 0.9500 . ?
C24C C25C 1.384(10) . ?
C25C C26C 1.404(10) . ?
C25C C29C 1.431(9) . ?
C26C C27C 1.370(9) . ?
C26C O3D 1.378(8) . ?
C27C H27C 0.9500 . ?
C27C C28C 1.388(9) . ?
C28C C30C 1.513(9) . ?
C28C N6C 1.324(8) . ?
C29C N6C 1.364(8) . ?
C30C N7C 1.362(8) . ?
C30C O5C 1.216(7) . ?
C31C C32C 1.371(8) . ?
C31C C39C 1.425(8) . ?
C31C N7C 1.389(7) . ?
C32C H32C 0.9500 . ?
C32C C33C 1.400(9) . ?
C33C H33C 0.9500 . ?
C33C C34C 1.360(10) . ?
C34C H34C 0.9500 . ?
C34C C35C 1.371(9) . ?
C35C C36C 1.440(10) . ?
C35C C39C 1.410(9) . ?
C36C C37C 1.332(9) . ?
C36C O4D 1.356(8) . ?
C37C H37C 0.9500 . ?
C37C C38C 1.414(9) . ?
C38C C40C 1.496(9) . ?
C38C N8C 1.311(7) . ?
C39C N8C 1.360(7) . ?
C40C N9C 1.364(8) . ?
C40C O6C 1.225(7) . ?
C41C C42C 1.385(9) . ?
C41C C49C 1.430(9) . ?
C41C N9C 1.380(8) . ?
C42C H42C 0.9500 . ?
C42C C43C 1.412(11) . ?
C43C H43C 0.9500 . ?
C43C C44C 1.377(13) . ?
C44C H44C 0.9500 . ?
C44C C45C 1.398(12) . ?
C45C C46C 1.420(12) . ?
C45C C49C 1.395(10) . ?
C46C C47C 1.341(11) . ?
C46C O5D 1.367(9) . ?
C47C H47C 0.9500 . ?
C47C C48C 1.397(9) . ?
C48C C50C 1.509(9) . ?
C48C N10C 1.329(8) . ?
C49C N10C 1.371(8) . ?
C50C N11C 1.353(8) . ?
C50C O7C 1.224(7) . ?
C51C C52C 1.374(9) . ?
C51C C59C 1.421(9) . ?
C51C N11C 1.393(8) . ?
C52C H52C 0.9500 . ?
C52C C53C 1.388(10) . ?
C53C H53C 0.9500 . ?
C53C C54C 1.383(12) . ?
C54C H54C 0.9500 . ?
C54C C55C 1.376(10) . ?
C55C C56C 1.424(10) . ?
C55C C59C 1.414(9) . ?
C56C C57C 1.356(10) . ?
C56C O6D 1.359(8) . ?
C57C H57C 0.9500 . ?
C57C C58C 1.388(9) . ?
C58C C60C 1.497(9) . ?
C58C N12C 1.327(7) . ?
C59C N12C 1.354(7) . ?
C60C N13C 1.337(7) . ?
C60C O8C 1.236(7) . ?
C61C C62C 1.388(9) . ?
C61C C69C 1.418(8) . ?
C61C N13C 1.396(7) . ?
C62C H62C 0.9500 . ?
C62C C63C 1.385(10) . ?
C63C H63C 0.9500 . ?
C63C C64C 1.364(10) . ?
C64C H64C 0.9500 . ?
C64C C65C 1.399(9) . ?
C65C C66C 1.410(9) . ?
C65C C69C 1.414(8) . ?
C66C C67C 1.359(9) . ?
C66C O7D 1.347(8) . ?
C67C H67C 0.9500 . ?
C67C C68C 1.413(8) . ?
C68C C70C 1.506(9) . ?
C68C N14C 1.325(7) . ?
C69C N14C 1.365(7) . ?
C70C N15C 1.336(7) . ?
C70C O9C 1.226(7) . ?
C71C C72C 1.361(9) . ?
C71C C79C 1.439(9) . ?
C71C N15C 1.394(8) . ?
C72C H72C 0.9500 . ?
C72C C73C 1.406(9) . ?
C73C H73C 0.9500 . ?
C73C C74C 1.353(10) . ?
C74C H74C 0.9500 . ?
C74C C75C 1.388(10) . ?
C75C C76C 1.446(10) . ?
C75C C79C 1.410(9) . ?
C76C C77C 1.362(10) . ?
C76C O8D 1.365(8) . ?
C77C H77C 0.9500 . ?
C77C C78C 1.386(10) . ?
C78C C80C 1.512(2) . ?
C78C N16C 1.312(8) . ?
C79C N16C 1.357(8) . ?
C80C O10C 1.268(8) . ?
C80C O11C 1.236(8) . ?
N1C O1C 1.194(7) . ?
N1C O2C 1.227(7) . ?
N3C H3CA 0.8800 . ?
N5C H5C 0.8800 . ?
N7C H7CA 0.8800 . ?
N9C H9C 0.8800 . ?
N11C H11C 0.8800 . ?
N13C H13D 0.8800 . ?
N15C H15C 0.8800 . ?
C1D C2D 1.509(2) . ?
C1D O1D 1.446(8) . ?
C2D C3D 1.563(12) . ?
C2D C4D 1.538(15) . ?
C5D C6D 1.463(13) . ?
C5D O2D 1.461(10) . ?
C6D C7D 1.550(14) . ?
C6D C8D 1.619(13) . ?
C9D C10D 1.545(10) . ?
C9D O3D 1.451(9) . ?
C10D C11D 1.503(13) . ?
C10D C12D 1.579(14) . ?
C13D C14D 1.613(15) . ?
C13D O4D 1.505(10) . ?
C14D C15D 1.479(16) . ?
C14D C16D 1.503(16) . ?
C17D C18D 1.50(2) . ?
C17D O5D 1.534(19) . ?
C18D C19D 1.510(2) . ?
C18D C20D 1.508(2) . ?
C21D C22D 1.620(17) . ?
C21D O6D 1.526(12) . ?
C22D C23D 1.53(2) . ?
C22D C24D 1.454(18) . ?
C25D C26D 1.576(12) . ?
C25D O7D 1.447(9) . ?
C26D C27D 1.516(16) . ?
C26D C28D 1.500(15) . ?
C29D C30D 1.527(13) . ?
C29D O8D 1.454(9) . ?
C30D C31D 1.528(14) . ?
C30D C32D 1.533(15) . ?

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
C69A K1 C61A 23.58(14) . . ?
C69A K1 C78C 61.61(14) . . ?
C80A K1 C61A 109.15(15) . . ?
C80A K1 C69A 125.19(15) . . ?
C80A K1 C69C 66.50(15) . . ?
C80A K1 C78C 147.06(14) . . ?
N14A K1 C61A 42.00(14) . . ?
N14A K1 C69A 22.57(13) . . ?
N14A K1 C80A 118.52(15) . . ?
N14A K1 N16A 89.13(14) . . ?
N14A K1 C69C 142.52(15) . . ?
N14A K1 C78C 79.21(14) . . ?
N14A K1 C80C 91.99(15) . . ?
N16A K1 C61A 110.39(14) . . ?
N16A K1 C69A 108.32(14) . . ?
N16A K1 C80A 44.65(13) . . ?
N16A K1 C69C 69.13(14) . . ?
N16A K1 C78C 167.15(14) . . ?
N16A K1 C80C 163.45(14) . . ?
O11A K1 C61A 99.90(15) . . ?
O11A K1 C69A 120.26(15) . . ?
O11A K1 C80A 16.97(13) . . ?
O11A K1 N14A 121.26(14) . . ?
O11A K1 N16A 60.73(15) . . ?
O11A K1 C69C 75.06(15) . . ?
O11A K1 C78C 130.37(16) . . ?
O11A K1 C80C 105.09(16) . . ?
O11A K1 N14C 97.82(15) . . ?
O11A K1 N16C 148.37(16) . . ?
O11A K1 O11C 87.90(18) . . ?
C69C K1 C61A 174.57(15) . . ?
C69C K1 C69A 161.80(15) . . ?
C69C K1 C78C 117.62(15) . . ?
C78C K1 C61A 64.00(14) . . ?
C80C K1 C61A 61.37(15) . . ?
C80C K1 C69A 70.19(15) . . ?
C80C K1 C80A 121.90(14) . . ?
C80C K1 C69C 117.58(15) . . ?
C80C K1 C78C 25.31(6) . . ?
N14C K1 C61A 162.28(15) . . ?
N14C K1 C69A 140.10(15) . . ?
N14C K1 C80A 88.11(15) . . ?
N14C K1 N14A 126.18(15) . . ?
N14C K1 N16A 78.79(13) . . ?
N14C K1 C69C 22.83(13) . . ?
N14C K1 C78C 103.69(14) . . ?
N14C K1 C80C 113.35(15) . . ?
N16C K1 C61A 76.43(14) . . ?
N16C K1 C69A 66.04(14) . . ?
N16C K1 C80A 162.42(15) . . ?
N16C K1 N14A 77.11(14) . . ?
N16C K1 N16A 150.36(15) . . ?
N16C K1 C69C 106.74(15) . . ?
N16C K1 C78C 20.68(13) . . ?
N16C K1 C80C 45.18(14) . . ?
N16C K1 N14C 88.27(14) . . ?
O11C K1 C61A 67.29(14) . . ?
O11C K1 C69A 81.82(16) . . ?
O11C K1 C80A 104.54(16) . . ?
O11C K1 N14A 104.38(16) . . ?
O11C K1 N16A 148.18(17) . . ?
O11C K1 C69C 110.07(16) . . ?
O11C K1 C78C 42.53(14) . . ?
O11C K1 C80C 17.58(14) . . ?
O11C K1 N14C 113.21(15) . . ?
O11C K1 N16C 61.45(16) . . ?
C60A K2 K1 61.93(11) . . ?
C60A K2 C60C 127.94(16) . . ?
O8A K2 K1 78.78(9) . . ?
O8A K2 C60A 20.37(11) . . ?
O8A K2 C60C 140.24(15) . . ?
O11A K2 K1 38.66(11) . . ?
O11A K2 C60A 64.29(14) . . ?
O11A K2 O8A 84.53(13) . . ?
O11A K2 C60C 80.43(15) . . ?
O11A K2 O8C 88.49(14) . . ?
O11A K2 O2W 149.5(2) . . ?
O11A K2 O1W 75.0(2) . . ?
C60C K2 K1 66.55(11) . . ?
O8C K2 K1 84.63(10) . . ?
O8C K2 C60A 146.46(14) . . ?
O8C K2 O8A 160.86(14) . . ?
O8C K2 C60C 20.62(12) . . ?
O11C K2 K1 38.98(11) . . ?
O11C K2 C60A 74.22(15) . . ?
O11C K2 O8A 79.77(13) . . ?
O11C K2 O11A 77.61(16) . . ?
O11C K2 C60C 61.16(15) . . ?
O11C K2 O8C 81.33(14) . . ?
O11C K2 O2W 75.1(2) . . ?
O11C K2 O1W 148.5(2) . . ?
O2W K2 K1 112.7(2) . . ?
O2W K2 C60A 95.2(2) . . ?
O2W K2 O8A 77.6(2) . . ?
O2W K2 C60C 97.8(3) . . ?
O2W K2 O8C 100.4(2) . . ?
O2W K2 O1W 134.7(3) . . ?
O1W K2 K1 112.6(2) . . ?
O1W K2 C60A 106.9(2) . . ?
O1W K2 O8A 112.6(2) . . ?
O1W K2 C60C 98.7(2) . . ?
O1W K2 O8C 82.6(2) . . ?
C2A C1A C9A 121.0(12) . . ?
C2A C1A N1A 116.4(10) . . ?
C9A C1A N1A 122.5(9) . . ?
C1A C2A H2A 120.6 . . ?
C1A C2A C3A 118.7(11) . . ?
C3A C2A H2A 120.6 . . ?
C2A C3A H3A 119.6 . . ?
C4A C3A C2A 120.7(11) . . ?
C4A C3A H3A 119.6 . . ?
C3A C4A H4A 118.7 . . ?
C3A C4A C5A 122.6(12) . . ?
C5A C4A H4A 118.7 . . ?
C4A C5A C6A 124.3(11) . . ?
C4A C5A C9A 116.9(10) . . ?
C9A C5A C6A 118.7(8) . . ?
C7A C6A C5A 118.7(10) . . ?
C7A C6A O1B 126.7(9) . . ?
O1B C6A C5A 114.6(9) . . ?
C6A C7A H7A 120.8 . . ?
C6A C7A C8A 118.5(9) . . ?
C8A C7A H7A 120.8 . . ?
C7A C8A C10A 118.0(8) . . ?
N2A C8A C7A 126.9(7) . . ?
N2A C8A C10A 115.0(8) . . ?
C1A C9A C5A 119.9(10) . . ?
N2A C9A C1A 117.9(11) . . ?
N2A C9A C5A 122.1(8) . . ?
N3A C10A C8A 114.5(7) . . ?
O3A C10A C8A 122.3(8) . . ?
O3A C10A N3A 123.2(8) . . ?
C12A C11A C19A 118.8(8) . . ?
N3A C11A C12A 124.0(7) . . ?
N3A C11A C19A 117.1(7) . . ?
C11A C12A H12A 120.1 . . ?
C13A C12A C11A 119.9(8) . . ?
C13A C12A H12A 120.1 . . ?
C12A C13A H13A 117.7 . . ?
C14A C13A C12A 124.7(8) . . ?
C14A C13A H13A 117.7 . . ?
C13A C14A H14A 120.9 . . ?
C13A C14A C15A 118.1(8) . . ?
C15A C14A H14A 120.9 . . ?
C16A C15A C14A 124.6(9) . . ?
C16A C15A C19A 115.9(8) . . ?
C19A C15A C14A 119.5(7) . . ?
C17A C16A C15A 121.7(9) . . ?
O2B C16A C15A 114.4(8) . . ?
O2B C16A C17A 123.8(8) . . ?
C16A C17A H17A 122.3 . . ?
C16A C17A C18A 115.4(8) . . ?
C18A C17A H17A 122.3 . . ?
C17A C18A C20A 114.9(8) . . ?
N4A C18A C17A 126.4(7) . . ?
N4A C18A C20A 118.8(8) . . ?
C11A C19A C15A 119.1(7) . . ?
N4A C19A C11A 118.2(8) . . ?
N4A C19A C15A 122.7(7) . . ?
N5A C20A C18A 111.2(8) . . ?
O4A C20A C18A 123.8(10) . . ?
O4A C20A N5A 124.9(8) . . ?
C29A C21A C22A 120.4(8) . . ?
N5A C21A C22A 123.7(10) . . ?
N5A C21A C29A 115.8(7) . . ?
C21A C22A H22A 121.0 . . ?
C23A C22A C21A 117.9(10) . . ?
C23A C22A H22A 121.0 . . ?
C22A C23A H23A 118.6 . . ?
C24A C23A C22A 122.7(10) . . ?
C24A C23A H23A 118.6 . . ?
C23A C24A H24A 120.8 . . ?
C23A C24A C25A 118.4(10) . . ?
C25A C24A H24A 120.8 . . ?
C26A C25A C24A 122.5(10) . . ?
C29A C25A C24A 120.5(11) . . ?
C29A C25A C26A 117.0(9) . . ?
C27A C26A C25A 120.4(8) . . ?
C27A C26A O3B 125.3(12) . . ?
O3B C26A C25A 114.3(10) . . ?
C26A C27A H27A 120.2 . . ?
C26A C27A C28A 119.5(9) . . ?
C28A C27A H27A 120.2 . . ?
C27A C28A C30A 122.5(9) . . ?
N6A C28A C27A 122.4(8) . . ?
N6A C28A C30A 115.2(7) . . ?
C25A C29A C21A 119.8(9) . . ?
C25A C29A N6A 123.4(10) . . ?
N6A C29A C21A 116.7(7) . . ?
N7A C30A C28A 112.4(7) . . ?
O5A C30A C28A 122.0(7) . . ?
O5A C30A N7A 125.6(7) . . ?
C32A C31A C39A 118.7(6) . . ?
N7A C31A C32A 125.7(6) . . ?
N7A C31A C39A 115.6(6) . . ?
C31A C32A H32A 119.9 . . ?
C33A C32A C31A 120.2(6) . . ?
C33A C32A H32A 119.9 . . ?
C32A C33A H33A 119.3 . . ?
C34A C33A C32A 121.5(6) . . ?
C34A C33A H33A 119.3 . . ?
C33A C34A H34A 119.6 . . ?
C33A C34A C35A 120.7(6) . . ?
C35A C34A H34A 119.6 . . ?
C36A C35A C34A 124.8(6) . . ?
C39A C35A C34A 118.4(6) . . ?
C39A C35A C36A 116.7(6) . . ?
C37A C36A C35A 120.5(6) . . ?
O4B C36A C35A 115.7(6) . . ?
O4B C36A C37A 123.9(6) . . ?
C36A C37A H37A 121.2 . . ?
C36A C37A C38A 117.6(6) . . ?
C38A C37A H37A 121.2 . . ?
C37A C38A C40A 118.5(6) . . ?
N8A C38A C37A 125.0(6) . . ?
N8A C38A C40A 116.5(6) . . ?
C35A C39A C31A 120.2(6) . . ?
N8A C39A C31A 117.0(5) . . ?
N8A C39A C35A 122.9(6) . . ?
N9A C40A C38A 113.4(6) . . ?
O6A C40A C38A 121.3(6) . . ?
O6A C40A N9A 125.3(6) . . ?
C42A C41A C49A 120.3(6) . . ?
C42A C41A N9A 124.3(7) . . ?
N9A C41A C49A 115.3(6) . . ?
C41A C42A H42A 120.8 . . ?
C41A C42A C43A 118.4(8) . . ?
C43A C42A H42A 120.8 . . ?
C42A C43A H43A 118.5 . . ?
C44A C43A C42A 123.0(8) . . ?
C44A C43A H43A 118.5 . . ?
C43A C44A H44A 120.2 . . ?
C43A C44A C45A 119.5(8) . . ?
C45A C44A H44A 120.2 . . ?
C44A C45A C46A 123.8(8) . . ?
C44A C45A C49A 119.9(8) . . ?
C46A C45A C49A 116.3(8) . . ?
C47A C46A C45A 120.3(7) . . ?
O5B C46A C45A 114.7(9) . . ?
O5B C46A C47A 125.1(9) . . ?
C46A C47A H47A 120.7 . . ?
C46A C47A C48A 118.5(7) . . ?
C48A C47A H47A 120.7 . . ?
C47A C48A C50A 120.1(7) . . ?
N10A C48A C47A 124.4(7) . . ?
N10A C48A C50A 115.5(6) . . ?
C41A C49A C45A 118.8(7) . . ?
N10A C49A C41A 117.9(6) . . ?
N10A C49A C45A 123.3(7) . . ?
N11A C50A C48A 112.6(6) . . ?
O7A C50A C48A 121.6(6) . . ?
O7A C50A N11A 125.8(7) . . ?
C52A C51A C59A 119.4(7) . . ?
N11A C51A C52A 124.5(6) . . ?
N11A C51A C59A 116.1(6) . . ?
C51A C52A H52A 120.3 . . ?
C51A C52A C53A 119.5(7) . . ?
C53A C52A H52A 120.3 . . ?
C52A C53A H53A 118.2 . . ?
C54A C53A C52A 123.5(7) . . ?
C54A C53A H53A 118.2 . . ?
C53A C54A H54A 120.8 . . ?
C53A C54A C55A 118.4(7) . . ?
C55A C54A H54A 120.8 . . ?
C56A C55A C54A 123.3(6) . . ?
C59A C55A C54A 118.8(6) . . ?
C59A C55A C56A 117.8(6) . . ?
C57A C56A C55A 119.6(6) . . ?
O6B C56A C55A 116.0(6) . . ?
O6B C56A C57A 124.4(6) . . ?
C56A C57A H57A 121.2 . . ?
C56A C57A C58A 117.6(6) . . ?
C58A C57A H57A 121.2 . . ?
C57A C58A C60A 118.3(5) . . ?
N12A C58A C57A 124.4(6) . . ?
N12A C58A C60A 117.3(5) . . ?
C55A C59A C51A 120.3(6) . . ?
N12A C59A C51A 117.7(6) . . ?
N12A C59A C55A 122.0(6) . . ?
C58A C60A K2 97.9(3) . . ?
N13A C60A K2 114.0(3) . . ?
N13A C60A C58A 112.0(5) . . ?
O8A C60A K2 58.7(3) . . ?
O8A C60A C58A 122.4(6) . . ?
O8A C60A N13A 125.6(6) . . ?
C62A C61A K1 132.8(4) . . ?
C62A C61A C69A 119.7(6) . . ?
C62A C61A N13A 125.0(6) . . ?
C69A C61A K1 75.7(3) . . ?
N13A C61A K1 65.2(3) . . ?
N13A C61A C69A 115.0(5) . . ?
C61A C62A H62A 120.3 . . ?
C61A C62A C63A 119.5(6) . . ?
C63A C62A H62A 120.3 . . ?
C62A C63A H63A 119.0 . . ?
C64A C63A C62A 121.9(6) . . ?
C64A C63A H63A 119.0 . . ?
C63A C64A H64A 120.1 . . ?
C63A C64A C65A 119.7(6) . . ?
C65A C64A H64A 120.1 . . ?
C64A C65A C66A 125.1(6) . . ?
C69A C65A C64A 118.8(6) . . ?
C69A C65A C66A 116.0(6) . . ?
C67A C66A C65A 120.5(6) . . ?
C67A C66A O7B 125.9(6) . . ?
O7B C66A C65A 113.5(6) . . ?
C66A C67A H67A 120.9 . . ?
C66A C67A C68A 118.3(6) . . ?
C68A C67A H67A 120.9 . . ?
C67A C68A C70A 118.3(6) . . ?
N14A C68A C67A 124.7(6) . . ?
N14A C68A C70A 117.0(5) . . ?
C61A C69A K1 80.7(3) . . ?
C65A C69A K1 135.5(4) . . ?
C65A C69A C61A 120.0(6) . . ?
N14A C69A K1 55.8(3) . . ?
N14A C69A C61A 117.2(5) . . ?
N14A C69A C65A 122.8(6) . . ?
N15A C70A C68A 113.5(5) . . ?
O9A C70A C68A 122.1(6) . . ?
O9A C70A N15A 124.4(6) . . ?
C72A C71A C79A 120.9(6) . . ?
C72A C71A N15A 124.3(6) . . ?
N15A C71A C79A 114.8(5) . . ?
C71A C72A H72A 120.6 . . ?
C71A C72A C73A 118.8(7) . . ?
C73A C72A H72A 120.6 . . ?
C72A C73A H73A 119.4 . . ?
C74A C73A C72A 121.2(7) . . ?
C74A C73A H73A 119.4 . . ?
C73A C74A H74A 119.5 . . ?
C73A C74A C75A 121.0(7) . . ?
C75A C74A H74A 119.5 . . ?
C74A C75A C76A 123.9(7) . . ?
C74A C75A C79A 119.9(7) . . ?
C79A C75A C76A 116.2(6) . . ?
C77A C76A C75A 119.9(7) . . ?
C77A C76A O8B 125.1(7) . . ?
O8B C76A C75A 115.1(7) . . ?
C76A C77A H77A 119.8 . . ?
C76A C77A C78A 120.4(6) . . ?
C78A C77A H77A 119.8 . . ?
C77A C78A C80A 120.1(6) . . ?
N16A C78A C77A 122.3(5) . . ?
N16A C78A C80A 117.6(6) . . ?
C75A C79A C71A 117.8(6) . . ?
N16A C79A C71A 118.4(6) . . ?
N16A C79A C75A 123.8(6) . . ?
C78A C80A K1 86.8(4) . . ?
O10A C80A K1 156.1(5) . . ?
O10A C80A C78A 115.9(7) . . ?
O11A C80A K1 34.9(3) . . ?
O11A C80A C78A 120.7(6) . . ?
O11A C80A O10A 123.4(5) . . ?
O1A N1A C1A 118.4(9) . . ?
O2A N1A C1A 118.9(9) . . ?
O2A N1A O1A 122.4(11) . . ?
C8A N2A C9A 114.7(8) . . ?
C10A N3A C11A 131.2(6) . . ?
C10A N3A H3AA 114.4 . . ?
C11A N3A H3AA 114.4 . . ?
C18A N4A C19A 117.8(7) . . ?
C20A N5A C21A 130.2(7) . . ?
C20A N5A H5A 114.9 . . ?
C21A N5A H5A 114.9 . . ?
C28A N6A C29A 117.0(7) . . ?
C30A N7A C31A 129.8(6) . . ?
C30A N7A H7AA 115.1 . . ?
C31A N7A H7AA 115.1 . . ?
C38A N8A C39A 117.2(5) . . ?
C40A N9A C41A 129.3(6) . . ?
C40A N9A H9A 115.4 . . ?
C41A N9A H9A 115.4 . . ?
C48A N10A C49A 117.2(6) . . ?
C50A N11A C51A 130.8(6) . . ?
C50A N11A H11A 114.6 . . ?
C51A N11A H11A 114.6 . . ?
C58A N12A C59A 118.4(5) . . ?
C60A N13A C61A 130.7(5) . . ?
C60A N13A H13B 114.6 . . ?
C61A N13A H13B 114.6 . . ?
C68A N14A K1 115.4(4) . . ?
C68A N14A C69A 117.6(5) . . ?
C69A N14A K1 101.6(3) . . ?
C70A N15A C71A 130.4(5) . . ?
C70A N15A H15A 114.8 . . ?
C71A N15A H15A 114.8 . . ?
C78A N16A K1 108.7(4) . . ?
C78A N16A C79A 117.4(5) . . ?
C79A N16A K1 130.4(4) . . ?
C60A O8A K2 101.0(3) . . ?
K1 O11A K2 96.86(19) . . ?
C80A O11A K1 128.1(4) . . ?
C80A O11A K2 134.2(4) . . ?
O1B C1B C2B 115.8(8) . . ?
C1B C2B C3B 110.5(9) . . ?
C1B C2B C4B 110.6(9) . . ?
C3B C2B C4B 110.2(9) . . ?
O2B C5B C6B 105.5(7) . . ?
C5B C6B C8B 109.1(9) . . ?
C7B C6B C5B 107.9(9) . . ?
C7B C6B C8B 108.9(9) . . ?
O3B C9B C10B 110.2(10) . . ?
C9B C10B C11B 108.7(11) . . ?
C9B C10B C12B 111.6(9) . . ?
C12B C10B C11B 105.8(10) . . ?
C14B C13B O4B 106.2(8) . . ?
C13B C14B C15B 106.6(9) . . ?
C13B C14B C16B 115.3(10) . . ?
C15B C14B C16B 111.9(10) . . ?
O5B C17B C18B 106.3(14) . . ?
C17B C18B C19B 99.3(15) . . ?
C17B C18B C20B 115.3(17) . . ?
C19B C18B C20B 111.69(11) . . ?
O6B C21B C22B 105.2(6) . . ?
C21B C22B C24B 106.5(7) . . ?
C23B C22B C21B 110.3(7) . . ?
C23B C22B C24B 109.8(8) . . ?
O7B C25B C26B 107.4(6) . . ?
C25B C26B C28B 104.7(7) . . ?
C27B C26B C25B 111.2(7) . . ?
C27B C26B C28B 110.6(7) . . ?
O8B C29B C30B 105.4(8) . . ?
C31B C30B C29B 111.1(9) . . ?
C31B C30B C32B 110.1(11) . . ?
C32B C30B C29B 111.6(9) . . ?
C6A O1B C1B 117.1(7) . . ?
C16A O2B C5B 116.8(7) . . ?
C9B O3B C26A 119.4(10) . . ?
C36A O4B C13B 116.8(6) . . ?
C46A O5B C17B 119.0(10) . . ?
C56A O6B C21B 115.8(5) . . ?
C66A O7B C25B 114.5(5) . . ?
C76A O8B C29B 116.6(6) . . ?
C2C C1C C9C 122.3(7) . . ?
C2C C1C N1C 119.2(7) . . ?
C9C C1C N1C 118.4(7) . . ?
C1C C2C H2C 120.2 . . ?
C3C C2C C1C 119.6(7) . . ?
C3C C2C H2C 120.2 . . ?
C2C C3C H3C 119.6 . . ?
C4C C3C C2C 120.7(8) . . ?
C4C C3C H3C 119.6 . . ?
C3C C4C H4C 119.7 . . ?
C3C C4C C5C 120.6(7) . . ?
C5C C4C H4C 119.7 . . ?
C6C C5C C4C 122.5(7) . . ?
C9C C5C C4C 119.8(6) . . ?
C9C C5C C6C 117.7(7) . . ?
C7C C6C C5C 119.4(6) . . ?
O1D C6C C5C 115.3(7) . . ?
O1D C6C C7C 125.3(6) . . ?
C6C C7C H7C 121.2 . . ?
C6C C7C C8C 117.6(6) . . ?
C8C C7C H7C 121.2 . . ?
C7C C8C C10C 117.5(6) . . ?
N2C C8C C7C 124.9(6) . . ?
N2C C8C C10C 117.5(6) . . ?
C5C C9C C1C 116.9(7) . . ?
N2C C9C C1C 120.2(7) . . ?
N2C C9C C5C 122.9(6) . . ?
N3C C10C C8C 113.4(6) . . ?
O3C C10C C8C 122.1(7) . . ?
O3C C10C N3C 124.4(7) . . ?
C12C C11C C19C 119.6(7) . . ?
N3C C11C C12C 124.4(7) . . ?
N3C C11C C19C 115.9(7) . . ?
C11C C12C H12C 120.7 . . ?
C11C C12C C13C 118.7(8) . . ?
C13C C12C H12C 120.7 . . ?
C12C C13C H13C 119.7 . . ?
C14C C13C C12C 120.6(8) . . ?
C14C C13C H13C 119.7 . . ?
C13C C14C H14C 118.6 . . ?
C13C C14C C15C 122.7(8) . . ?
C15C C14C H14C 118.6 . . ?
C14C C15C C16C 125.5(8) . . ?
C14C C15C C19C 117.7(8) . . ?
C19C C15C C16C 116.8(8) . . ?
C17C C16C C15C 119.9(8) . . ?
C17C C16C O2D 125.6(8) . . ?
O2D C16C C15C 114.5(8) . . ?
C16C C17C H17C 121.0 . . ?
C16C C17C C18C 118.1(8) . . ?
C18C C17C H17C 121.0 . . ?
C17C C18C C20C 117.9(7) . . ?
N4C C18C C17C 124.3(8) . . ?
N4C C18C C20C 117.7(7) . . ?
C15C C19C C11C 120.6(8) . . ?
N4C C19C C11C 116.8(7) . . ?
N4C C19C C15C 122.5(7) . . ?
N5C C20C C18C 111.1(7) . . ?
O4C C20C C18C 122.3(8) . . ?
O4C C20C N5C 126.6(8) . . ?
C22C C21C C29C 120.0(8) . . ?
C22C C21C N5C 125.1(8) . . ?
N5C C21C C29C 114.8(6) . . ?
C21C C22C H22C 120.6 . . ?
C21C C22C C23C 118.9(8) . . ?
C23C C22C H22C 120.6 . . ?
C22C C23C H23C 118.7 . . ?
C24C C23C C22C 122.7(8) . . ?
C24C C23C H23C 118.7 . . ?
C23C C24C H24C 119.6 . . ?
C23C C24C C25C 120.8(8) . . ?
C25C C24C H24C 119.6 . . ?
C24C C25C C26C 126.7(8) . . ?
C24C C25C C29C 118.3(7) . . ?
C26C C25C C29C 114.9(6) . . ?
C27C C26C C25C 121.8(7) . . ?
C27C C26C O3D 123.3(7) . . ?
O3D C26C C25C 114.9(6) . . ?
C26C C27C H27C 121.1 . . ?
C26C C27C C28C 117.7(7) . . ?
C28C C27C H27C 121.1 . . ?
C27C C28C C30C 118.6(6) . . ?
N6C C28C C27C 124.9(6) . . ?
N6C C28C C30C 116.5(6) . . ?
C21C C29C C25C 119.2(7) . . ?
N6C C29C C21C 117.0(7) . . ?
N6C C29C C25C 123.8(7) . . ?
N7C C30C C28C 113.8(6) . . ?
O5C C30C C28C 120.7(6) . . ?
O5C C30C N7C 125.5(6) . . ?
C32C C31C C39C 120.1(6) . . ?
C32C C31C N7C 124.4(6) . . ?
N7C C31C C39C 115.5(5) . . ?
C31C C32C H32C 120.6 . . ?
C31C C32C C33C 118.8(7) . . ?
C33C C32C H32C 120.6 . . ?
C32C C33C H33C 119.0 . . ?
C34C C33C C32C 122.0(7) . . ?
C34C C33C H33C 119.0 . . ?
C33C C34C H34C 119.9 . . ?
C33C C34C C35C 120.2(7) . . ?
C35C C34C H34C 119.9 . . ?
C34C C35C C36C 124.1(7) . . ?
C34C C35C C39C 120.1(6) . . ?
C39C C35C C36C 115.8(6) . . ?
C37C C36C C35C 120.7(6) . . ?
C37C C36C O4D 125.7(7) . . ?
O4D C36C C35C 113.7(7) . . ?
C36C C37C H37C 120.7 . . ?
C36C C37C C38C 118.6(6) . . ?
C38C C37C H37C 120.7 . . ?
C37C C38C C40C 118.3(6) . . ?
N8C C38C C37C 123.9(6) . . ?
N8C C38C C40C 117.7(6) . . ?
C35C C39C C31C 118.6(6) . . ?
N8C C39C C31C 118.2(5) . . ?
N8C C39C C35C 123.1(6) . . ?
N9C C40C C38C 113.0(6) . . ?
O6C C40C C38C 122.0(6) . . ?
O6C C40C N9C 125.0(6) . . ?
C42C C41C C49C 119.1(7) . . ?
N9C C41C C42C 125.5(7) . . ?
N9C C41C C49C 115.3(6) . . ?
C41C C42C H42C 120.4 . . ?
C41C C42C C43C 119.3(8) . . ?
C43C C42C H42C 120.4 . . ?
C42C C43C H43C 119.3 . . ?
C44C C43C C42C 121.4(8) . . ?
C44C C43C H43C 119.3 . . ?
C43C C44C H44C 119.9 . . ?
C43C C44C C45C 120.2(9) . . ?
C45C C44C H44C 119.9 . . ?
C44C C45C C46C 124.1(9) . . ?
C49C C45C C44C 119.2(9) . . ?
C49C C45C C46C 116.7(7) . . ?
C47C C46C C45C 120.0(7) . . ?
C47C C46C O5D 125.5(10) . . ?
O5D C46C C45C 114.5(9) . . ?
C46C C47C H47C 120.4 . . ?
C46C C47C C48C 119.3(8) . . ?
C48C C47C H47C 120.4 . . ?
C47C C48C C50C 119.2(7) . . ?
N10C C48C C47C 123.9(7) . . ?
N10C C48C C50C 116.9(6) . . ?
C45C C49C C41C 120.6(7) . . ?
N10C C49C C41C 115.8(6) . . ?
N10C C49C C45C 123.6(7) . . ?
N11C C50C C48C 113.4(6) . . ?
O7C C50C C48C 120.8(6) . . ?
O7C C50C N11C 125.8(6) . . ?
C52C C51C C59C 119.6(7) . . ?
C52C C51C N11C 124.9(7) . . ?
N11C C51C C59C 115.5(6) . . ?
C51C C52C H52C 120.4 . . ?
C51C C52C C53C 119.2(7) . . ?
C53C C52C H52C 120.4 . . ?
C52C C53C H53C 118.7 . . ?
C54C C53C C52C 122.6(7) . . ?
C54C C53C H53C 118.7 . . ?
C53C C54C H54C 120.5 . . ?
C55C C54C C53C 118.9(8) . . ?
C55C C54C H54C 120.5 . . ?
C54C C55C C56C 123.6(7) . . ?
C54C C55C C59C 120.1(8) . . ?
C59C C55C C56C 116.3(7) . . ?
C57C C56C C55C 120.0(6) . . ?
C57C C56C O6D 126.0(8) . . ?
O6D C56C C55C 114.0(8) . . ?
C56C C57C H57C 120.7 . . ?
C56C C57C C58C 118.6(7) . . ?
C58C C57C H57C 120.7 . . ?
C57C C58C C60C 118.0(6) . . ?
N12C C58C C57C 124.6(7) . . ?
N12C C58C C60C 117.5(5) . . ?
C55C C59C C51C 119.4(6) . . ?
N12C C59C C51C 117.4(6) . . ?
N12C C59C C55C 123.2(6) . . ?
C58C C60C K2 104.6(4) . . ?
N13C C60C K2 107.1(4) . . ?
N13C C60C C58C 114.2(6) . . ?
O8C C60C K2 57.6(3) . . ?
O8C C60C C58C 121.3(6) . . ?
O8C C60C N13C 124.4(6) . . ?
C62C C61C C69C 119.8(6) . . ?
C62C C61C N13C 123.6(6) . . ?
N13C C61C C69C 116.6(5) . . ?
C61C C62C H62C 120.1 . . ?
C63C C62C C61C 119.8(7) . . ?
C63C C62C H62C 120.1 . . ?
C62C C63C H63C 119.5 . . ?
C64C C63C C62C 121.0(7) . . ?
C64C C63C H63C 119.5 . . ?
C63C C64C H64C 119.2 . . ?
C63C C64C C65C 121.6(7) . . ?
C65C C64C H64C 119.2 . . ?
C64C C65C C66C 125.2(6) . . ?
C64C C65C C69C 118.0(7) . . ?
C66C C65C C69C 116.8(6) . . ?
C67C C66C C65C 120.1(6) . . ?
O7D C66C C65C 115.0(6) . . ?
O7D C66C C67C 124.9(7) . . ?
C66C C67C H67C 120.7 . . ?
C66C C67C C68C 118.6(6) . . ?
C68C C67C H67C 120.7 . . ?
C67C C68C C70C 120.4(6) . . ?
N14C C68C C67C 124.1(6) . . ?
N14C C68C C70C 115.4(5) . . ?
C61C C69C K1 85.1(3) . . ?
C65C C69C K1 128.1(4) . . ?
C65C C69C C61C 119.8(6) . . ?
N14C C69C K1 55.7(3) . . ?
N14C C69C C61C 116.6(6) . . ?
N14C C69C C65C 123.6(6) . . ?
N15C C70C C68C 112.7(5) . . ?
O9C C70C C68C 121.7(6) . . ?
O9C C70C N15C 125.6(6) . . ?
C72C C71C C79C 121.2(6) . . ?
C72C C71C N15C 124.3(6) . . ?
N15C C71C C79C 114.4(6) . . ?
C71C C72C H72C 120.4 . . ?
C71C C72C C73C 119.3(7) . . ?
C73C C72C H72C 120.4 . . ?
C72C C73C H73C 119.5 . . ?
C74C C73C C72C 121.0(7) . . ?
C74C C73C H73C 119.5 . . ?
C73C C74C H74C 119.6 . . ?
C73C C74C C75C 120.9(7) . . ?
C75C C74C H74C 119.6 . . ?
C74C C75C C76C 125.8(7) . . ?
C74C C75C C79C 120.3(7) . . ?
C79C C75C C76C 113.9(6) . . ?
C77C C76C C75C 120.7(7) . . ?
C77C C76C O8D 126.6(8) . . ?
O8D C76C C75C 112.7(7) . . ?
C76C C77C H77C 120.3 . . ?
C76C C77C C78C 119.4(7) . . ?
C78C C77C H77C 120.3 . . ?
C77C C78C K1 159.2(4) . . ?
C77C C78C C80C 118.7(7) . . ?
C80C C78C K1 71.1(4) . . ?
N16C C78C K1 50.4(3) . . ?
N16C C78C C77C 123.1(6) . . ?
N16C C78C C80C 118.3(6) . . ?
C75C C79C C71C 117.0(6) . . ?
N16C C79C C71C 118.4(6) . . ?
N16C C79C C75C 124.5(6) . . ?
C78C C80C K1 83.6(4) . . ?
O10C C80C K1 157.9(5) . . ?
O10C C80C C78C 116.0(7) . . ?
O11C C80C K1 37.3(3) . . ?
O11C C80C C78C 119.6(7) . . ?
O11C C80C O10C 124.5(6) . . ?
O1C N1C C1C 119.7(7) . . ?
O1C N1C O2C 122.6(7) . . ?
O2C N1C C1C 117.6(7) . . ?
C8C N2C C9C 117.2(6) . . ?
C10C N3C C11C 131.2(6) . . ?
C10C N3C H3CA 114.4 . . ?
C11C N3C H3CA 114.4 . . ?
C18C N4C C19C 118.0(6) . . ?
C20C N5C C21C 130.6(6) . . ?
C20C N5C H5C 114.7 . . ?
C21C N5C H5C 114.7 . . ?
C28C N6C C29C 116.7(6) . . ?
C30C N7C C31C 128.8(5) . . ?
C30C N7C H7CA 115.6 . . ?
C31C N7C H7CA 115.6 . . ?
C38C N8C C39C 117.8(5) . . ?
C40C N9C C41C 129.6(6) . . ?
C40C N9C H9C 115.2 . . ?
C41C N9C H9C 115.2 . . ?
C48C N10C C49C 116.4(6) . . ?
C50C N11C C51C 130.3(5) . . ?
C50C N11C H11C 114.8 . . ?
C51C N11C H11C 114.8 . . ?
C58C N12C C59C 117.1(5) . . ?
C60C N13C C61C 130.3(5) . . ?
C60C N13C H13D 114.9 . . ?
C61C N13C H13D 114.9 . . ?
C68C N14C K1 108.7(3) . . ?
C68C N14C C69C 116.7(5) . . ?
C69C N14C K1 101.5(3) . . ?
C70C N15C C71C 131.8(5) . . ?
C70C N15C H15C 114.1 . . ?
C71C N15C H15C 114.1 . . ?
C78C N16C K1 108.9(4) . . ?
C78C N16C C79C 118.5(5) . . ?
C79C N16C K1 126.5(4) . . ?
C60C O8C K2 101.7(4) . . ?
K1 O11C K2 97.6(2) . . ?
C80C O11C K1 125.2(4) . . ?
C80C O11C K2 135.3(4) . . ?
O1D C1D C2D 106.2(6) . . ?
C1D C2D C3D 109.2(7) . . ?
C1D C2D C4D 104.3(8) . . ?
C4D C2D C3D 108.3(9) . . ?
O2D C5D C6D 107.6(9) . . ?
C5D C6D C7D 108.2(9) . . ?
C5D C6D C8D 109.1(8) . . ?
C7D C6D C8D 110.9(8) . . ?
O3D C9D C10D 106.5(7) . . ?
C9D C10D C12D 105.9(7) . . ?
C11D C10D C9D 111.3(7) . . ?
C11D C10D C12D 113.2(9) . . ?
O4D C13D C14D 104.8(7) . . ?
C15D C14D C13D 107.5(10) . . ?
C15D C14D C16D 115.0(11) . . ?
C16D C14D C13D 110.8(10) . . ?
C18D C17D O5D 101.6(13) . . ?
C17D C18D C19D 108.8(15) . . ?
C17D C18D C20D 107.4(15) . . ?
C20D C18D C19D 118.0(15) . . ?
O6D C21D C22D 108.5(9) . . ?
C23D C22D C21D 102.2(12) . . ?
C24D C22D C21D 106.0(12) . . ?
C24D C22D C23D 116.0(14) . . ?
O7D C25D C26D 104.7(7) . . ?
C27D C26D C25D 105.7(9) . . ?
C28D C26D C25D 107.4(9) . . ?
C28D C26D C27D 111.5(10) . . ?
O8D C29D C30D 104.5(8) . . ?
C29D C30D C31D 105.4(9) . . ?
C29D C30D C32D 110.9(9) . . ?
C31D C30D C32D 108.8(10) . . ?
C6C O1D C1D 116.6(5) . . ?
C16C O2D C5D 116.4(7) . . ?
C26C O3D C9D 116.5(6) . . ?
C36C O4D C13D 113.5(6) . . ?
C46C O5D C17D 113.2(10) . . ?
C56C O6D C21D 114.6(7) . . ?
C66C O7D C25D 118.5(6) . . ?
C76C O8D C29D 115.8(7) . . ?

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
K1 C61A C62A C63A -100.5(7) . . . . ?
K1 C61A C69A C65A 137.7(5) . . . . ?
K1 C61A C69A N14A -43.5(4) . . . . ?
K1 C61A N13A C60A -111.8(6) . . . . ?
K1 C69A N14A C68A 127.1(5) . . . . ?
K1 C80A O11A K2 167.1(8) . . . . ?
K1 C69C N14C C68C 118.0(5) . . . . ?
K1 C78C C80C O10C 169.3(6) . . . . ?
K1 C78C C80C O11C -10.2(5) . . . . ?
K1 C78C N16C C79C -154.3(6) . . . . ?
K1 C80C O11C K2 160.3(8) . . . . ?
K2 C60A N13A C61A 77.4(6) . . . . ?
K2 C60C N13C C61C 69.1(6) . . . . ?
C1A C2A C3A C4A -0.4(13) . . . . ?
C1A C9A N2A C8A -179.2(6) . . . . ?
C2A C1A C9A C5A 3.5(11) . . . . ?
C2A C1A C9A N2A -172.6(7) . . . . ?
C2A C1A N1A O1A -133.8(8) . . . . ?
C2A C1A N1A O2A 39.9(10) . . . . ?
C2A C3A C4A C5A 1.8(13) . . . . ?
C3A C4A C5A C6A 179.0(8) . . . . ?
C3A C4A C5A C9A -0.5(11) . . . . ?
C4A C5A C6A C7A -178.6(7) . . . . ?
C4A C5A C6A O1B 4.0(10) . . . . ?
C4A C5A C9A C1A -2.1(10) . . . . ?
C4A C5A C9A N2A 173.9(6) . . . . ?
C5A C6A C7A C8A 4.1(10) . . . . ?
C5A C6A O1B C1B 170.7(7) . . . . ?
C5A C9A N2A C8A 4.8(9) . . . . ?
C6A C5A C9A C1A 178.4(6) . . . . ?
C6A C5A C9A N2A -5.7(11) . . . . ?
C6A C7A C8A C10A 174.7(6) . . . . ?
C6A C7A C8A N2A -5.3(11) . . . . ?
C7A C6A O1B C1B -6.4(11) . . . . ?
C7A C8A C10A N3A -163.3(6) . . . . ?
C7A C8A C10A O3A 15.4(10) . . . . ?
C7A C8A N2A C9A 0.6(10) . . . . ?
C8A C10A N3A C11A 180.0(6) . . . . ?
C9A C1A C2A C3A -2.2(12) . . . . ?
C9A C1A N1A O1A 43.3(11) . . . . ?
C9A C1A N1A O2A -143.0(7) . . . . ?
C9A C5A C6A C7A 0.9(10) . . . . ?
C9A C5A C6A O1B -176.5(6) . . . . ?
C10A C8A N2A C9A -179.3(6) . . . . ?
C11A C12A C13A C14A -0.2(12) . . . . ?
C11A C19A N4A C18A -179.7(6) . . . . ?
C12A C11A C19A C15A -1.6(9) . . . . ?
C12A C11A C19A N4A -178.8(6) . . . . ?
C12A C11A N3A C10A 10.1(11) . . . . ?
C12A C13A C14A C15A -0.3(11) . . . . ?
C13A C14A C15A C16A -178.9(7) . . . . ?
C13A C14A C15A C19A -0.2(10) . . . . ?
C14A C15A C16A C17A 178.4(6) . . . . ?
C14A C15A C16A O2B -2.6(9) . . . . ?
C14A C15A C19A C11A 1.1(9) . . . . ?
C14A C15A C19A N4A 178.2(6) . . . . ?
C15A C16A C17A C18A 3.1(9) . . . . ?
C15A C16A O2B C5B -169.8(6) . . . . ?
C15A C19A N4A C18A 3.2(9) . . . . ?
C16A C15A C19A C11A 180.0(6) . . . . ?
C16A C15A C19A N4A -3.0(9) . . . . ?
C16A C17A C18A C20A 176.4(5) . . . . ?
C16A C17A C18A N4A -3.1(10) . . . . ?
C17A C16A O2B C5B 9.2(9) . . . . ?
C17A C18A C20A N5A -160.9(6) . . . . ?
C17A C18A C20A O4A 16.7(10) . . . . ?
C17A C18A N4A C19A 0.0(10) . . . . ?
C18A C20A N5A C21A -179.1(6) . . . . ?
C19A C11A C12A C13A 1.1(10) . . . . ?
C19A C11A N3A C10A -172.6(6) . . . . ?
C19A C15A C16A C17A -0.4(9) . . . . ?
C19A C15A C16A O2B 178.6(6) . . . . ?
C20A C18A N4A C19A -179.5(5) . . . . ?
C21A C22A C23A C24A -2.2(14) . . . . ?
C21A C29A N6A C28A -179.2(6) . . . . ?
C22A C21A C29A C25A 4.3(10) . . . . ?
C22A C21A C29A N6A -173.8(6) . . . . ?
C22A C21A N5A C20A 5.1(11) . . . . ?
C22A C23A C24A C25A 2.3(15) . . . . ?
C23A C24A C25A C26A -179.6(9) . . . . ?
C23A C24A C25A C29A 1.0(13) . . . . ?
C24A C25A C26A C27A -176.3(7) . . . . ?
C24A C25A C26A O3B 3.9(12) . . . . ?
C24A C25A C29A C21A -4.2(11) . . . . ?
C24A C25A C29A N6A 173.8(7) . . . . ?
C25A C26A C27A C28A 1.8(11) . . . . ?
C25A C26A O3B C9B 166.0(8) . . . . ?
C25A C29A N6A C28A 2.7(9) . . . . ?
C26A C25A C29A C21A 176.3(7) . . . . ?
C26A C25A C29A N6A -5.6(11) . . . . ?
C26A C27A C28A C30A 173.3(7) . . . . ?
C26A C27A C28A N6A -5.0(10) . . . . ?
C27A C26A O3B C9B -13.9(13) . . . . ?
C27A C28A C30A N7A -164.4(6) . . . . ?
C27A C28A C30A O5A 15.6(10) . . . . ?
C27A C28A N6A C29A 2.7(9) . . . . ?
C28A C30A N7A C31A -176.1(5) . . . . ?
C29A C21A C22A C23A -1.2(10) . . . . ?
C29A C21A N5A C20A -177.2(7) . . . . ?
C29A C25A C26A C27A 3.2(12) . . . . ?
C29A C25A C26A O3B -176.7(6) . . . . ?
C30A C28A N6A C29A -175.7(5) . . . . ?
C31A C32A C33A C34A 0.2(9) . . . . ?
C31A C39A N8A C38A -178.3(5) . . . . ?
C32A C31A C39A C35A 6.7(8) . . . . ?
C32A C31A C39A N8A -172.8(5) . . . . ?
C32A C31A N7A C30A 0.4(9) . . . . ?
C32A C33A C34A C35A 3.1(10) . . . . ?
C33A C34A C35A C36A 179.9(6) . . . . ?
C33A C34A C35A C39A -1.3(9) . . . . ?
C34A C35A C36A C37A -177.2(6) . . . . ?
C34A C35A C36A O4B 3.4(9) . . . . ?
C34A C35A C39A C31A -3.6(8) . . . . ?
C34A C35A C39A N8A 175.9(5) . . . . ?
C35A C36A C37A C38A 0.0(9) . . . . ?
C35A C36A O4B C13B 171.5(7) . . . . ?
C35A C39A N8A C38A 2.2(8) . . . . ?
C36A C35A C39A C31A 175.3(5) . . . . ?
C36A C35A C39A N8A -5.2(8) . . . . ?
C36A C37A C38A C40A 174.8(5) . . . . ?
C36A C37A C38A N8A -3.4(9) . . . . ?
C37A C36A O4B C13B -7.8(10) . . . . ?
C37A C38A C40A N9A -166.0(5) . . . . ?
C37A C38A C40A O6A 11.6(8) . . . . ?
C37A C38A N8A C39A 2.3(8) . . . . ?
C38A C40A N9A C41A -176.8(5) . . . . ?
C39A C31A C32A C33A -5.0(8) . . . . ?
C39A C31A N7A C30A 179.9(6) . . . . ?
C39A C35A C36A C37A 4.0(8) . . . . ?
C39A C35A C36A O4B -175.4(5) . . . . ?
C40A C38A N8A C39A -176.0(5) . . . . ?
C41A C42A C43A C44A -0.2(11) . . . . ?
C41A C49A N10A C48A -179.8(5) . . . . ?
C42A C41A C49A C45A 2.9(9) . . . . ?
C42A C41A C49A N10A -174.5(5) . . . . ?
C42A C41A N9A C40A 4.8(9) . . . . ?
C42A C43A C44A C45A 2.4(12) . . . . ?
C43A C44A C45A C46A 176.8(8) . . . . ?
C43A C44A C45A C49A -1.9(11) . . . . ?
C44A C45A C46A C47A -178.8(7) . . . . ?
C44A C45A C46A O5B 0.3(11) . . . . ?
C44A C45A C49A C41A -0.7(9) . . . . ?
C44A C45A C49A N10A 176.5(6) . . . . ?
C45A C46A C47A C48A 1.5(10) . . . . ?
C45A C46A O5B C17B 179.4(9) . . . . ?
C45A C49A N10A C48A 3.0(9) . . . . ?
C46A C45A C49A C41A -179.5(6) . . . . ?
C46A C45A C49A N10A -2.3(9) . . . . ?
C46A C47A C48A C50A 176.6(6) . . . . ?
C46A C47A C48A N10A -0.8(10) . . . . ?
C47A C46A O5B C17B -1.6(13) . . . . ?
C47A C48A C50A N11A -162.4(5) . . . . ?
C47A C48A C50A O7A 16.3(9) . . . . ?
C47A C48A N10A C49A -1.4(9) . . . . ?
C48A C50A N11A C51A -175.9(5) . . . . ?
C49A C41A C42A C43A -2.4(9) . . . . ?
C49A C41A N9A C40A -177.5(6) . . . . ?
C49A C45A C46A C47A 0.0(10) . . . . ?
C49A C45A C46A O5B 179.1(6) . . . . ?
C50A C48A N10A C49A -178.8(5) . . . . ?
C51A C52A C53A C54A -2.3(11) . . . . ?
C51A C59A N12A C58A 178.5(5) . . . . ?
C52A C51A C59A C55A 3.8(9) . . . . ?
C52A C51A C59A N12A -175.1(5) . . . . ?
C52A C51A N11A C50A 4.8(10) . . . . ?
C52A C53A C54A C55A 3.8(11) . . . . ?
C53A C54A C55A C56A 178.7(6) . . . . ?
C53A C54A C55A C59A -1.5(9) . . . . ?
C54A C55A C56A C57A -175.6(6) . . . . ?
C54A C55A C56A O6B 3.1(9) . . . . ?
C54A C55A C59A C51A -2.2(9) . . . . ?
C54A C55A C59A N12A 176.6(5) . . . . ?
C55A C56A C57A C58A -1.9(8) . . . . ?
C55A C56A O6B C21B -179.0(6) . . . . ?
C55A C59A N12A C58A -0.3(8) . . . . ?
C56A C55A C59A C51A 177.6(5) . . . . ?
C56A C55A C59A N12A -3.6(8) . . . . ?
C56A C57A C58A C60A 175.9(5) . . . . ?
C56A C57A C58A N12A -2.3(8) . . . . ?
C57A C56A O6B C21B -0.4(9) . . . . ?
C57A C58A C60A K2 -51.0(5) . . . . ?
C57A C58A C60A N13A -170.9(5) . . . . ?
C57A C58A C60A O8A 6.7(8) . . . . ?
C57A C58A N12A C59A 3.4(8) . . . . ?
C58A C60A N13A C61A -172.6(5) . . . . ?
C58A C60A O8A K2 -78.7(5) . . . . ?
C59A C51A C52A C53A -1.6(9) . . . . ?
C59A C51A N11A C50A -176.9(5) . . . . ?
C59A C55A C56A C57A 4.6(9) . . . . ?
C59A C55A C56A O6B -176.7(5) . . . . ?
C60A C58A N12A C59A -174.8(5) . . . . ?
C61A C62A C63A C64A -2.9(9) . . . . ?
C61A C69A N14A K1 55.3(5) . . . . ?
C61A C69A N14A C68A -177.7(5) . . . . ?
C62A C61A C69A K1 -131.5(5) . . . . ?
C62A C61A C69A C65A 6.2(8) . . . . ?
C62A C61A C69A N14A -175.0(5) . . . . ?
C62A C61A N13A C60A 14.5(9) . . . . ?
C62A C63A C64A C65A 4.1(10) . . . . ?
C63A C64A C65A C66A 178.4(6) . . . . ?
C63A C64A C65A C69A -0.1(9) . . . . ?
C64A C65A C66A C67A -177.0(6) . . . . ?
C64A C65A C66A O7B 4.3(9) . . . . ?
C64A C65A C69A K1 103.8(7) . . . . ?
C64A C65A C69A C61A -4.9(8) . . . . ?
C64A C65A C69A N14A 176.4(5) . . . . ?
C65A C66A C67A C68A 0.4(9) . . . . ?
C65A C66A O7B C25B 174.0(5) . . . . ?
C65A C69A N14A K1 -126.0(5) . . . . ?
C65A C69A N14A C68A 1.1(8) . . . . ?
C66A C65A C69A K1 -74.9(7) . . . . ?
C66A C65A C69A C61A 176.5(5) . . . . ?
C66A C65A C69A N14A -2.3(8) . . . . ?
C66A C67A C68A C70A 177.2(6) . . . . ?
C66A C67A C68A N14A -1.7(9) . . . . ?
C67A C66A O7B C25B -4.6(9) . . . . ?
C67A C68A C70A N15A -172.7(5) . . . . ?
C67A C68A C70A O9A 7.8(8) . . . . ?
C67A C68A N14A K1 121.1(5) . . . . ?
C67A C68A N14A C69A 1.0(8) . . . . ?
C68A C70A N15A C71A -172.4(5) . . . . ?
C69A C61A C62A C63A -2.3(9) . . . . ?
C69A C61A N13A C60A -170.8(5) . . . . ?
C69A C65A C66A C67A 1.5(9) . . . . ?
C69A C65A C66A O7B -177.2(5) . . . . ?
C70A C68A N14A K1 -57.8(6) . . . . ?
C70A C68A N14A C69A -177.9(5) . . . . ?
C71A C72A C73A C74A 0.8(11) . . . . ?
C71A C79A N16A K1 24.4(7) . . . . ?
C71A C79A N16A C78A -179.3(5) . . . . ?
C72A C71A C79A C75A 6.2(9) . . . . ?
C72A C71A C79A N16A -174.2(5) . . . . ?
C72A C71A N15A C70A 4.5(10) . . . . ?
C72A C73A C74A C75A 2.2(12) . . . . ?
C73A C74A C75A C76A 178.3(7) . . . . ?
C73A C74A C75A C79A -0.9(11) . . . . ?
C74A C75A C76A C77A -176.5(7) . . . . ?
C74A C75A C76A O8B 3.4(10) . . . . ?
C74A C75A C79A C71A -3.2(9) . . . . ?
C74A C75A C79A N16A 177.3(6) . . . . ?
C75A C76A C77A C78A -1.9(10) . . . . ?
C75A C76A O8B C29B 175.5(6) . . . . ?
C75A C79A N16A K1 -156.0(5) . . . . ?
C75A C79A N16A C78A 0.2(8) . . . . ?
C76A C75A C79A C71A 177.5(6) . . . . ?
C76A C75A C79A N16A -2.0(9) . . . . ?
C76A C77A C78A C80A 178.7(6) . . . . ?
C76A C77A C78A N16A 0.0(9) . . . . ?
C77A C76A O8B C29B -4.6(10) . . . . ?
C77A C78A C80A K1 -164.9(5) . . . . ?
C77A C78A C80A O10A 7.3(8) . . . . ?
C77A C78A C80A O11A -173.6(6) . . . . ?
C77A C78A N16A K1 162.0(5) . . . . ?
C77A C78A N16A C79A 0.9(8) . . . . ?
C78A C80A O11A K1 15.3(8) . . . . ?
C78A C80A O11A K2 -177.6(4) . . . . ?
C79A C71A C72A C73A -5.1(9) . . . . ?
C79A C71A N15A C70A -177.0(5) . . . . ?
C79A C75A C76A C77A 2.8(9) . . . . ?
C79A C75A C76A O8B -177.3(6) . . . . ?
C80A C78A N16A K1 -16.8(6) . . . . ?
C80A C78A N16A C79A -177.9(5) . . . . ?
N1A C1A C2A C3A 174.9(8) . . . . ?
N1A C1A C9A C5A -173.5(7) . . . . ?
N1A C1A C9A N2A 10.4(10) . . . . ?
N2A C8A C10A N3A 16.6(8) . . . . ?
N2A C8A C10A O3A -164.7(6) . . . . ?
N3A C11A C12A C13A 178.3(7) . . . . ?
N3A C11A C19A C15A -179.0(6) . . . . ?
N3A C11A C19A N4A 3.8(9) . . . . ?
N4A C18A C20A N5A 18.6(8) . . . . ?
N4A C18A C20A O4A -163.8(7) . . . . ?
N5A C21A C22A C23A 176.5(7) . . . . ?
N5A C21A C29A C25A -173.5(6) . . . . ?
N5A C21A C29A N6A 8.3(9) . . . . ?
N6A C28A C30A N7A 14.1(8) . . . . ?
N6A C28A C30A O5A -165.9(6) . . . . ?
N7A C31A C32A C33A 174.5(5) . . . . ?
N7A C31A C39A C35A -172.9(5) . . . . ?
N7A C31A C39A N8A 7.6(7) . . . . ?
N8A C38A C40A N9A 12.4(7) . . . . ?
N8A C38A C40A O6A -169.9(5) . . . . ?
N9A C41A C42A C43A 175.2(6) . . . . ?
N9A C41A C49A C45A -175.0(5) . . . . ?
N9A C41A C49A N10A 7.6(8) . . . . ?
N10A C48A C50A N11A 15.1(7) . . . . ?
N10A C48A C50A O7A -166.2(5) . . . . ?
N11A C51A C52A C53A 176.6(6) . . . . ?
N11A C51A C59A C55A -174.6(5) . . . . ?
N11A C51A C59A N12A 6.5(8) . . . . ?
N12A C58A C60A K2 127.3(4) . . . . ?
N12A C58A C60A N13A 7.4(7) . . . . ?
N12A C58A C60A O8A -174.9(5) . . . . ?
N13A C60A O8A K2 98.6(5) . . . . ?
N13A C61A C62A C63A 172.2(5) . . . . ?
N13A C61A C69A K1 53.5(4) . . . . ?
N13A C61A C69A C65A -168.9(5) . . . . ?
N13A C61A C69A N14A 9.9(7) . . . . ?
N14A C68A C70A N15A 6.2(7) . . . . ?
N14A C68A C70A O9A -173.2(5) . . . . ?
N15A C71A C72A C73A 173.4(6) . . . . ?
N15A C71A C79A C75A -172.4(5) . . . . ?
N15A C71A C79A N16A 7.2(8) . . . . ?
N16A C78A C80A K1 13.9(5) . . . . ?
N16A C78A C80A O10A -173.9(5) . . . . ?
N16A C78A C80A O11A 5.2(8) . . . . ?
O3A C10A N3A C11A 1.3(11) . . . . ?
O4A C20A N5A C21A 3.4(12) . . . . ?
O5A C30A N7A C31A 4.0(10) . . . . ?
O6A C40A N9A C41A 5.7(10) . . . . ?
O7A C50A N11A C51A 5.4(10) . . . . ?
O8A C60A N13A C61A 9.8(9) . . . . ?
O9A C70A N15A C71A 7.1(10) . . . . ?
O10A C80A O11A K1 -165.7(4) . . . . ?
O10A C80A O11A K2 1.4(10) . . . . ?
C2B C1B O1B C6A 82.8(10) . . . . ?
C6B C5B O2B C16A 171.4(7) . . . . ?
C10B C9B O3B C26A 86.1(10) . . . . ?
C14B C13B O4B C36A -167.1(8) . . . . ?
C18B C17B O5B C46A 98.9(13) . . . . ?
C22B C21B O6B C56A -179.4(6) . . . . ?
C26B C25B O7B C66A 179.9(6) . . . . ?
C30B C29B O8B C76A -170.7(7) . . . . ?
O1B C6A C7A C8A -178.8(7) . . . . ?
O1B C1B C2B C3B 172.6(8) . . . . ?
O1B C1B C2B C4B 50.4(11) . . . . ?
O2B C16A C17A C18A -175.8(6) . . . . ?
O2B C5B C6B C7B 173.6(8) . . . . ?
O2B C5B C6B C8B -68.3(10) . . . . ?
O3B C26A C27A C28A -178.3(7) . . . . ?
O3B C9B C10B C11B 167.2(9) . . . . ?
O3B C9B C10B C12B 50.8(13) . . . . ?
O4B C36A C37A C38A 179.3(5) . . . . ?
O4B C13B C14B C15B -177.2(9) . . . . ?
O4B C13B C14B C16B 57.9(13) . . . . ?
O5B C46A C47A C48A -177.6(7) . . . . ?
O5B C17B C18B C19B 65.8(13) . . . . ?
O5B C17B C18B C20B -174.7(11) . . . . ?
O6B C56A C57A C58A 179.5(5) . . . . ?
O6B C21B C22B C23B 59.7(9) . . . . ?
O6B C21B C22B C24B 178.9(7) . . . . ?
O7B C66A C67A C68A 178.9(5) . . . . ?
O7B C25B C26B C27B 60.7(8) . . . . ?
O7B C25B C26B C28B -179.8(6) . . . . ?
O8B C76A C77A C78A 178.3(6) . . . . ?
O8B C29B C30B C31B 63.1(11) . . . . ?
O8B C29B C30B C32B -60.2(11) . . . . ?
C1C C2C C3C C4C -3.6(11) . . . . ?
C1C C9C N2C C8C -176.8(5) . . . . ?
C2C C1C C9C C5C -1.7(9) . . . . ?
C2C C1C C9C N2C 176.6(6) . . . . ?
C2C C1C N1C O1C 120.5(7) . . . . ?
C2C C1C N1C O2C -56.9(9) . . . . ?
C2C C3C C4C C5C 2.1(11) . . . . ?
C3C C4C C5C C6C -179.4(6) . . . . ?
C3C C4C C5C C9C -0.3(9) . . . . ?
C4C C5C C6C C7C 175.0(5) . . . . ?
C4C C5C C6C O1D -4.1(8) . . . . ?
C4C C5C C9C C1C 0.2(9) . . . . ?
C4C C5C C9C N2C -178.1(5) . . . . ?
C5C C6C C7C C8C 4.6(8) . . . . ?
C5C C6C O1D C1D -170.1(5) . . . . ?
C5C C9C N2C C8C 1.4(8) . . . . ?
C6C C5C C9C C1C 179.3(5) . . . . ?
C6C C5C C9C N2C 1.0(9) . . . . ?
C6C C7C C8C C10C 175.8(5) . . . . ?
C6C C7C C8C N2C -2.3(9) . . . . ?
C7C C6C O1D C1D 10.9(8) . . . . ?
C7C C8C C10C N3C -155.7(5) . . . . ?
C7C C8C C10C O3C 22.6(9) . . . . ?
C7C C8C N2C C9C -0.8(9) . . . . ?
C8C C10C N3C C11C -179.5(6) . . . . ?
C9C C1C C2C C3C 3.5(10) . . . . ?
C9C C1C N1C O1C -63.9(8) . . . . ?
C9C C1C N1C O2C 118.7(7) . . . . ?
C9C C5C C6C C7C -4.0(8) . . . . ?
C9C C5C C6C O1D 176.9(5) . . . . ?
C10C C8C N2C C9C -178.9(5) . . . . ?
C11C C12C C13C C14C -1.7(10) . . . . ?
C11C C19C N4C C18C -179.8(5) . . . . ?
C12C C11C C19C C15C 3.7(9) . . . . ?
C12C C11C C19C N4C -173.8(6) . . . . ?
C12C C11C N3C C10C 4.6(11) . . . . ?
C12C C13C C14C C15C 3.7(11) . . . . ?
C13C C14C C15C C16C 177.9(7) . . . . ?
C13C C14C C15C C19C -1.8(11) . . . . ?
C14C C15C C16C C17C -178.8(7) . . . . ?
C14C C15C C16C O2D -0.3(10) . . . . ?
C14C C15C C19C C11C -1.9(9) . . . . ?
C14C C15C C19C N4C 175.5(6) . . . . ?
C15C C16C C17C C18C 3.5(10) . . . . ?
C15C C16C O2D C5D -177.0(6) . . . . ?
C15C C19C N4C C18C 2.7(9) . . . . ?
C16C C15C C19C C11C 178.3(6) . . . . ?
C16C C15C C19C N4C -4.3(9) . . . . ?
C16C C17C C18C C20C 172.5(6) . . . . ?
C16C C17C C18C N4C -5.4(10) . . . . ?
C17C C16C O2D C5D 1.4(10) . . . . ?
C17C C18C C20C N5C -161.6(6) . . . . ?
C17C C18C C20C O4C 18.2(9) . . . . ?
C17C C18C N4C C19C 2.2(9) . . . . ?
C18C C20C N5C C21C -170.0(6) . . . . ?
C19C C11C C12C C13C -1.9(10) . . . . ?
C19C C11C N3C C10C -175.9(6) . . . . ?
C19C C15C C16C C17C 0.9(9) . . . . ?
C19C C15C C16C O2D 179.4(5) . . . . ?
C20C C18C N4C C19C -175.7(6) . . . . ?
C21C C22C C23C C24C -1.3(11) . . . . ?
C21C C29C N6C C28C -177.3(5) . . . . ?
C22C C21C C29C C25C 4.4(9) . . . . ?
C22C C21C C29C N6C -176.3(6) . . . . ?
C22C C21C N5C C20C 2.2(11) . . . . ?
C22C C23C C24C C25C 2.6(12) . . . . ?
C23C C24C C25C C26C -178.0(7) . . . . ?
C23C C24C C25C C29C -0.2(11) . . . . ?
C24C C25C C26C C27C -179.3(7) . . . . ?
C24C C25C C26C O3D 0.8(10) . . . . ?
C24C C25C C29C C21C -3.2(9) . . . . ?
C24C C25C C29C N6C 177.6(6) . . . . ?
C25C C26C C27C C28C 0.8(9) . . . . ?
C25C C26C O3D C9D 174.7(6) . . . . ?
C25C C29C N6C C28C 2.0(8) . . . . ?
C26C C25C C29C C21C 174.9(6) . . . . ?
C26C C25C C29C N6C -4.4(9) . . . . ?
C26C C27C C28C C30C 175.8(5) . . . . ?
C26C C27C C28C N6C -3.6(9) . . . . ?
C27C C26C O3D C9D -5.2(9) . . . . ?
C27C C28C C30C N7C -170.8(5) . . . . ?
C27C C28C C30C O5C 10.4(8) . . . . ?
C27C C28C N6C C29C 2.2(8) . . . . ?
C28C C30C N7C C31C -174.9(5) . . . . ?
C29C C21C C22C C23C -2.2(10) . . . . ?
C29C C21C N5C C20C 179.2(6) . . . . ?
C29C C25C C26C C27C 2.8(9) . . . . ?
C29C C25C C26C O3D -177.0(5) . . . . ?
C30C C28C N6C C29C -177.2(5) . . . . ?
C31C C32C C33C C34C -0.2(11) . . . . ?
C31C C39C N8C C38C -179.6(5) . . . . ?
C32C C31C C39C C35C 4.4(9) . . . . ?
C32C C31C C39C N8C -174.7(5) . . . . ?
C32C C31C N7C C30C 3.4(9) . . . . ?
C32C C33C C34C C35C 1.6(11) . . . . ?
C33C C34C C35C C36C 179.7(7) . . . . ?
C33C C34C C35C C39C 0.0(11) . . . . ?
C34C C35C C36C C37C -177.0(7) . . . . ?
C34C C35C C36C O4D 2.3(10) . . . . ?
C34C C35C C39C C31C -3.0(9) . . . . ?
C34C C35C C39C N8C 176.1(6) . . . . ?
C35C C36C C37C C38C 0.4(10) . . . . ?
C35C C36C O4D C13D -177.2(6) . . . . ?
C35C C39C N8C C38C 1.3(8) . . . . ?
C36C C35C C39C C31C 177.4(5) . . . . ?
C36C C35C C39C N8C -3.6(9) . . . . ?
C36C C37C C38C C40C 174.6(6) . . . . ?
C36C C37C C38C N8C -3.0(9) . . . . ?
C37C C36C O4D C13D 2.0(10) . . . . ?
C37C C38C C40C N9C -164.8(5) . . . . ?
C37C C38C C40C O6C 15.1(8) . . . . ?
C37C C38C N8C C39C 2.1(8) . . . . ?
C38C C40C N9C C41C -175.1(5) . . . . ?
C39C C31C C32C C33C -2.9(9) . . . . ?
C39C C31C N7C C30C -177.7(5) . . . . ?
C39C C35C C36C C37C 2.6(9) . . . . ?
C39C C35C C36C O4D -178.1(6) . . . . ?
C40C C38C N8C C39C -175.4(5) . . . . ?
C41C C42C C43C C44C -1.7(11) . . . . ?
C41C C49C N10C C48C -178.3(5) . . . . ?
C42C C41C C49C C45C 5.8(9) . . . . ?
C42C C41C C49C N10C -175.3(5) . . . . ?
C42C C41C N9C C40C 3.8(10) . . . . ?
C42C C43C C44C C45C 3.7(13) . . . . ?
C43C C44C C45C C46C 179.7(8) . . . . ?
C43C C44C C45C C49C -0.9(12) . . . . ?
C44C C45C C46C C47C -176.4(7) . . . . ?
C44C C45C C46C O5D 2.6(11) . . . . ?
C44C C45C C49C C41C -3.9(10) . . . . ?
C44C C45C C49C N10C 177.3(6) . . . . ?
C45C C46C C47C C48C -2.5(11) . . . . ?
C45C C46C O5D C17D 170.0(9) . . . . ?
C45C C49C N10C C48C 0.5(9) . . . . ?
C46C C45C C49C C41C 175.6(6) . . . . ?
C46C C45C C49C N10C -3.2(10) . . . . ?
C46C C47C C48C C50C 178.6(6) . . . . ?
C46C C47C C48C N10C -0.4(10) . . . . ?
C47C C46C O5D C17D -11.0(13) . . . . ?
C47C C48C C50C N11C -165.6(5) . . . . ?
C47C C48C C50C O7C 13.4(9) . . . . ?
C47C C48C N10C C49C 1.4(9) . . . . ?
C48C C50C N11C C51C -174.5(5) . . . . ?
C49C C41C C42C C43C -3.0(9) . . . . ?
C49C C41C N9C C40C -178.5(6) . . . . ?
C49C C45C C46C C47C 4.2(11) . . . . ?
C49C C45C C46C O5D -176.8(6) . . . . ?
C50C C48C N10C C49C -177.6(5) . . . . ?
C51C C52C C53C C54C -0.8(11) . . . . ?
C51C C59C N12C C58C 179.1(5) . . . . ?
C52C C51C C59C C55C 6.1(9) . . . . ?
C52C C51C C59C N12C -175.4(5) . . . . ?
C52C C51C N11C C50C 2.3(10) . . . . ?
C52C C53C C54C C55C 2.2(12) . . . . ?
C53C C54C C55C C56C 179.1(7) . . . . ?
C53C C54C C55C C59C 0.7(11) . . . . ?
C54C C55C C56C C57C -174.1(7) . . . . ?
C54C C55C C56C O6D 6.2(10) . . . . ?
C54C C55C C59C C51C -4.8(9) . . . . ?
C54C C55C C59C N12C 176.8(6) . . . . ?
C55C C56C C57C C58C -2.8(11) . . . . ?
C55C C56C O6D C21D 175.7(7) . . . . ?
C55C C59C N12C C58C -2.4(8) . . . . ?
C56C C55C C59C C51C 176.7(6) . . . . ?
C56C C55C C59C N12C -1.7(9) . . . . ?
C56C C57C C58C C60C 176.8(6) . . . . ?
C56C C57C C58C N12C -1.7(10) . . . . ?
C57C C56C O6D C21D -4.1(11) . . . . ?
C57C C58C C60C K2 -56.4(6) . . . . ?
C57C C58C C60C N13C -173.1(5) . . . . ?
C57C C58C C60C O8C 4.4(9) . . . . ?
C57C C58C N12C C59C 4.2(8) . . . . ?
C58C C60C N13C C61C -175.6(5) . . . . ?
C58C C60C O8C K2 -87.9(6) . . . . ?
C59C C51C C52C C53C -3.3(9) . . . . ?
C59C C51C N11C C50C -177.5(6) . . . . ?
C59C C55C C56C C57C 4.3(10) . . . . ?
C59C C55C C56C O6D -175.5(6) . . . . ?
C60C C58C N12C C59C -174.2(5) . . . . ?
C61C C62C C63C C64C -1.0(10) . . . . ?
C61C C69C N14C K1 62.7(5) . . . . ?
C61C C69C N14C C68C -179.3(5) . . . . ?
C62C C61C C69C K1 -127.2(5) . . . . ?
C62C C61C C69C C65C 4.4(8) . . . . ?
C62C C61C C69C N14C -174.7(5) . . . . ?
C62C C61C N13C C60C 14.9(9) . . . . ?
C62C C63C C64C C65C 2.4(11) . . . . ?
C63C C64C C65C C66C 179.6(6) . . . . ?
C63C C64C C65C C69C -0.4(9) . . . . ?
C64C C65C C66C C67C -176.1(6) . . . . ?
C64C C65C C66C O7D 2.5(9) . . . . ?
C64C C65C C69C K1 105.8(6) . . . . ?
C64C C65C C69C C61C -3.0(8) . . . . ?
C64C C65C C69C N14C 176.0(5) . . . . ?
C65C C66C C67C C68C -1.7(9) . . . . ?
C65C C66C O7D C25D 176.7(6) . . . . ?
C65C C69C N14C K1 -116.3(5) . . . . ?
C65C C69C N14C C68C 1.7(8) . . . . ?
C66C C65C C69C K1 -74.1(7) . . . . ?
C66C C65C C69C C61C 177.1(5) . . . . ?
C66C C65C C69C N14C -3.9(8) . . . . ?
C66C C67C C68C C70C 176.6(6) . . . . ?
C66C C67C C68C N14C -0.7(9) . . . . ?
C67C C66C O7D C25D -4.8(9) . . . . ?
C67C C68C C70C N15C -171.3(5) . . . . ?
C67C C68C C70C O9C 8.0(9) . . . . ?
C67C C68C N14C K1 114.7(5) . . . . ?
C67C C68C N14C C69C 0.7(8) . . . . ?
C68C C70C N15C C71C -178.2(5) . . . . ?
C69C C61C C62C C63C -2.4(9) . . . . ?
C69C C61C N13C C60C -168.9(6) . . . . ?
C69C C65C C66C C67C 3.9(9) . . . . ?
C69C C65C C66C O7D -177.6(5) . . . . ?
C70C C68C N14C K1 -62.8(5) . . . . ?
C70C C68C N14C C69C -176.7(5) . . . . ?
C71C C72C C73C C74C -1.6(10) . . . . ?
C71C C79C N16C K1 34.4(7) . . . . ?
C71C C79C N16C C78C -176.3(5) . . . . ?
C72C C71C C79C C75C 5.9(8) . . . . ?
C72C C71C C79C N16C -176.4(5) . . . . ?
C72C C71C N15C C70C 13.1(10) . . . . ?
C72C C73C C74C C75C 2.7(10) . . . . ?
C73C C74C C75C C76C -179.7(6) . . . . ?
C73C C74C C75C C79C 0.6(10) . . . . ?
C74C C75C C76C C77C -179.1(6) . . . . ?
C74C C75C C76C O8D -0.8(9) . . . . ?
C74C C75C C79C C71C -4.7(9) . . . . ?
C74C C75C C79C N16C 177.7(6) . . . . ?
C75C C76C C77C C78C 1.4(10) . . . . ?
C75C C76C O8D C29D -177.6(6) . . . . ?
C75C C79C N16C K1 -148.1(5) . . . . ?
C75C C79C N16C C78C 1.2(9) . . . . ?
C76C C75C C79C C71C 175.5(5) . . . . ?
C76C C75C C79C N16C -2.0(9) . . . . ?
C76C C77C C78C K1 62.4(15) . . . . ?
C76C C77C C78C C80C 175.8(6) . . . . ?
C76C C77C C78C N16C -2.3(10) . . . . ?
C77C C76C O8D C29D 0.6(10) . . . . ?
C77C C78C C80C K1 -159.8(5) . . . . ?
C77C C78C C80C O10C 9.5(8) . . . . ?
C77C C78C C80C O11C -170.0(6) . . . . ?
C77C C78C N16C K1 155.3(5) . . . . ?
C77C C78C N16C C79C 1.0(9) . . . . ?
C78C C80C O11C K1 16.8(8) . . . . ?
C78C C80C O11C K2 177.1(4) . . . . ?
C79C C71C C72C C73C -2.8(9) . . . . ?
C79C C71C N15C C70C -167.4(6) . . . . ?
C79C C75C C76C C77C 0.6(9) . . . . ?
C79C C75C C76C O8D 179.0(5) . . . . ?
C80C C78C N16C K1 -22.8(6) . . . . ?
C80C C78C N16C C79C -177.1(5) . . . . ?
N1C C1C C2C C3C 178.9(7) . . . . ?
N1C C1C C9C C5C -177.2(6) . . . . ?
N1C C1C C9C N2C 1.2(9) . . . . ?
N2C C8C C10C N3C 22.6(8) . . . . ?
N2C C8C C10C O3C -159.2(6) . . . . ?
N3C C11C C12C C13C 177.6(6) . . . . ?
N3C C11C C19C C15C -175.8(6) . . . . ?
N3C C11C C19C N4C 6.7(8) . . . . ?
N4C C18C C20C N5C 16.5(8) . . . . ?
N4C C18C C20C O4C -163.7(6) . . . . ?
N5C C21C C22C C23C 174.6(6) . . . . ?
N5C C21C C29C C25C -172.7(5) . . . . ?
N5C C21C C29C N6C 6.5(8) . . . . ?
N6C C28C C30C N7C 8.6(7) . . . . ?
N6C C28C C30C O5C -170.2(5) . . . . ?
N7C C31C C32C C33C 176.0(6) . . . . ?
N7C C31C C39C C35C -174.5(5) . . . . ?
N7C C31C C39C N8C 6.3(8) . . . . ?
N8C C38C C40C N9C 12.9(7) . . . . ?
N8C C38C C40C O6C -167.1(5) . . . . ?
N9C C41C C42C C43C 174.6(6) . . . . ?
N9C C41C C49C C45C -172.0(6) . . . . ?
N9C C41C C49C N10C 6.9(8) . . . . ?
N10C C48C C50C N11C 13.4(8) . . . . ?
N10C C48C C50C O7C -167.6(5) . . . . ?
N11C C51C C52C C53C 176.9(6) . . . . ?
N11C C51C C59C C55C -174.1(5) . . . . ?
N11C C51C C59C N12C 4.4(8) . . . . ?
N12C C58C C60C K2 122.2(5) . . . . ?
N12C C58C C60C N13C 5.4(8) . . . . ?
N12C C58C C60C O8C -177.1(6) . . . . ?
N13C C60C O8C K2 89.3(6) . . . . ?
N13C C61C C62C C63C 173.7(6) . . . . ?
N13C C61C C69C K1 56.4(4) . . . . ?
N13C C61C C69C C65C -172.0(5) . . . . ?
N13C C61C C69C N14C 8.9(7) . . . . ?
N14C C68C C70C N15C 6.3(7) . . . . ?
N14C C68C C70C O9C -174.5(5) . . . . ?
N15C C71C C72C C73C 176.6(6) . . . . ?
N15C C71C C79C C75C -173.6(5) . . . . ?
N15C C71C C79C N16C 4.1(8) . . . . ?
N16C C78C C80C K1 18.4(5) . . . . ?
N16C C78C C80C O10C -172.3(5) . . . . ?
N16C C78C C80C O11C 8.2(9) . . . . ?
O3C C10C N3C C11C 2.3(11) . . . . ?
O4C C20C N5C C21C 10.2(11) . . . . ?
O5C C30C N7C C31C 3.9(10) . . . . ?
O6C C40C N9C C41C 4.9(10) . . . . ?
O7C C50C N11C C51C 6.5(10) . . . . ?
O8C C60C N13C C61C 7.0(10) . . . . ?
O9C C70C N15C C71C 2.6(10) . . . . ?
O10C C80C O11C K1 -162.6(5) . . . . ?
O10C C80C O11C K2 -2.3(10) . . . . ?
C2D C1D O1D C6C 158.5(6) . . . . ?
C6D C5D O2D C16C 164.7(7) . . . . ?
C10D C9D O3D C26C -174.2(6) . . . . ?
C14D C13D O4D C36C -172.4(7) . . . . ?
C18D C17D O5D C46C -159.3(10) . . . . ?
C22D C21D O6D C56C -172.2(9) . . . . ?
C26D C25D O7D C66C 169.5(7) . . . . ?
C30D C29D O8D C76C 171.8(7) . . . . ?
O1D C6C C7C C8C -176.4(5) . . . . ?
O1D C1D C2D C3D -69.9(9) . . . . ?
O1D C1D C2D C4D 174.6(8) . . . . ?
O2D C16C C17C C18C -174.8(6) . . . . ?
O2D C5D C6D C7D 171.4(8) . . . . ?
O2D C5D C6D C8D -67.9(10) . . . . ?
O3D C26C C27C C28C -179.4(5) . . . . ?
O3D C9D C10D C11D 57.6(9) . . . . ?
O3D C9D C10D C12D -179.0(7) . . . . ?
O4D C36C C37C C38C -178.9(6) . . . . ?
O4D C13D C14D C15D 66.5(11) . . . . ?
O4D C13D C14D C16D -59.9(11) . . . . ?
O5D C46C C47C C48C 178.5(7) . . . . ?
O5D C17D C18D C19D -75.4(16) . . . . ?
O5D C17D C18D C20D 155.9(12) . . . . ?
O6D C56C C57C C58C 176.9(7) . . . . ?
O6D C21D C22D C23D 66.5(13) . . . . ?
O6D C21D C22D C24D -55.5(14) . . . . ?
O7D C66C C67C C68C 179.8(5) . . . . ?
O7D C25D C26D C27D 69.1(10) . . . . ?
O7D C25D C26D C28D -171.8(9) . . . . ?
O8D C76C C77C C78C -176.7(6) . . . . ?
O8D C29D C30D C31D 178.0(9) . . . . ?
O8D C29D C30D C32D -64.4(11) . . . . ?

_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 -0.034 0.153 0.587 15.2 0.0 ?
2 0.000 0.171 0.083 8.2 0.0 ?
3 0.500 0.500 0.500 1713.1 280.5 '1 ?'
4 0.000 0.829 0.917 8.2 0.0 ?
5 0.034 0.847 0.413 15.2 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'n-hexane to a chloroform solution of the dimer through a dichloromethane buffer solution'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_q8_na_q8
_database_code_depnum_ccdc_archive 'CCDC 2194086'
loop_
_audit_author_name
_audit_author_address
'Barbara Wicher'
;Poznan Univeristy of Medical Sciences
Poland
;
_audit_update_record             
;
2023-03-31 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;
_audit_creation_date             2023-03-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C225 H227 Cl3 N32 Na2 O40, 3(C H Cl3) [+solvent]'
_chemical_formula_sum            'C228 H230 Cl12 N32 Na2 O40'
_chemical_formula_weight         4529.81
_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'
Cl Cl 0.3639 0.7018 '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'
Na Na 0.1353 0.1239 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   44.863(14)
_cell_length_b                   19.062(5)
_cell_length_c                   28.749(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.137(7)
_cell_angle_gamma                90
_cell_volume                     23617(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8286
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      60.7
_cell_measurement_theta_min      18.9
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.696
_exptl_absorpt_coefficient_mu    1.956
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrystalClear-SM Expert 2.1 b43 (Rigaku, 2015)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             9472
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1260
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            90366
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        50.438
_diffrn_reflns_theta_max         50.438
_diffrn_reflns_theta_min         2.535
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13209
_reflns_number_total             23448
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b43, Rigaku 2015'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b43, Rigaku 2015'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b43, Rigaku 2015'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.673
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1888
_refine_ls_number_reflns         23448
_refine_ls_number_restraints     358
_refine_ls_R_factor_all          0.2416
_refine_ls_R_factor_gt           0.1931
_refine_ls_restrained_S_all      1.664
_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          0.4720
_refine_ls_wR_factor_ref         0.5113
_refine_special_details          
;The crystal decomposed during X-ray diffraction experiments
causing limited completeness of the data and resolution.
The atoms of side chains, water molecules, and not coordinated 
chloroform molecules were refined isotropically.
Due to high uncertainty in the determination of the 
position of side chains' atoms, water and chloroform molecules, 
the hydrogen atoms' positions were not calculated. 
However, these atoms certainly are
involved in X-ray diffraction, so they were considered 
in SFAC calculations.  
Wide voids occupying about 11% of the unit cell volume 
are formed in the structure. These voids 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 
3372 Ã?^3 and 640. Considering the high number of electrons
 calculated for the channels and the variety of solvents
 used for crystallization (hexane, water, chloroform)
 it is impossible to determine 
the solvent composition reliably. However, structure factors 
include contributions from the .fab file.,SQUEEZE
;
# start Validation Reply Form
_vrf_THETM01_q8_na_q8            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Due to crystal characteristics such as large volume fractions 
of disordered solvent molecules, decomposition after extraction from 
the mother liquor or disorder of the side chains,
 the diffraction intensity is weaker than expected
;
_vrf_PLAT023_q8_na_q8            
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6].. 0.50 Ang-1
RESPONSE: Due to crystal characteristics such as large volume fractions 
of disordered solvent molecules, decomposition after extraction from 
the mother liquor or disorder of the side chains,
 the diffraction intensity is weaker than expected
;
_vrf_PLAT084_q8_na_q8            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.51 Report
RESPONSE: Due to crystal characteristics such as large volume fractions 
of disordered solvent molecules, decomposition after extraction from 
the mother liquor or disorder of the side chains,
 the diffraction intensity is weaker than expected, and so the refinement
factors are higher than expected for small molecules
;
_vrf_PLAT201_q8_na_q8            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 80 Report
RESPONSE: The atoms of the  side chains, water molecules and not coordinated 
chloroform molecules are refined with isotropic displacement parameters
;
# end Validation Reply Form
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 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
 C1_15-C2_15
 C1_16-C2_16
 1.51 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-C3_11 = C2_11-C4_11
 C2_12-C3_12 = C2_12-C4_12
 C2_13-C3_13 = C2_13-C4_13
 C2_14-C3_14 = C2_14-C4_14
 C2_15-C3_15 = C2_15-C4_15
 C2_16-C3_16 = C2_16-C4_16
 1.51 with sigma of 0.001
 C3_1-C4_1
 C3_2-C4_2
 C3_3-C4_3
 C3_4-C4_4
 C3_5-C4_5
 C3_6-C4_6
 C3_7-C4_7
 C3_8-C4_8
 C3_9-C4_9
 C3_10-C4_10
 C3_11-C4_11
 C3_12-C4_12
 C3_13-C4_13
 C3_14-C4_14
 C3_15-C4_15
 C3_16-C4_16
 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
 O1_15-C1_15
 O1_16-C1_16
 1.41 with sigma of 0.01
 C211_11-C1_11
 1.51 with sigma of 0.02
 C211_11-C411_11
 1.51 with sigma of 0.02
 C311_11-C211_11
 1.51 with sigma of 0.02
 C311_11-C411_11
 2.5 with sigma of 0.02
3. Rigid bond restraints
 N5C, C20C, O4C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N11A, C50A, O7A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N13A, C60A, O8A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C75A, C79A, N16A, C78A, C77A, C76A, C74A, C73A, C72A, C71A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2A, N2A, C7A, C9A, C4A, C5A, C6A, C3A, C8A, C1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C59C, C56C, C58C, C52C, C54C, C53C, C57C, C55C, N12C, C51C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C25A, C27A, N6A, C23A, C21A, C22A, C28A, C29A, C26A, C24A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C39C, C36C, C38C, C32C, C34C, C33C, C37C, C35C, N8C, C31C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C33A, C31A, C39A, C34A, C32A, C35A, N8A, C38A, C37A, C36A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C49A, C41A, C43A, C46A, C48A, C47A, C42A, N10A, C44A, C45A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C72C, C71C, C73C, C79C, C74C, C75C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C69A, C61A, C63A, C66A, C68A, C67A, C62A, N14A, C64A, C65A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N3C, C10C, O3C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C25C, N6C, C26C, C21C, C23C, C22C, C27C, C24C, C0AA, C29C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C17A, C11A, C13A, N4A, C15A, C19A, C14A, C16A, C12A, C18A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uiso(O1_12) = Uiso(C2_12) = Uiso(C1_12) = Uiso(C4_12) = Uiso(C3_12)
Uanis(N12A) = Uanis(C58A) = Uanis(C57A) = Uanis(C56A) = Uanis(C55A) =
Uanis(C59A) = Uanis(C51A) = Uanis(C52A) = Uanis(C53A) = Uanis(C54A)
Uanis(N4C) = Uanis(C19C) = Uanis(C11C) = Uanis(C12C) = Uanis(C13C) =
Uanis(C14C) = Uanis(C15C) = Uanis(C16C) = Uanis(C17C) = Uanis(C18C)
Uiso(O1_13) = Uiso(C1_13) = Uiso(C2_13) = Uiso(C3_13) = Uiso(C4_13)
Uiso(C1_2) = Uiso(O1_2) = Uiso(C2_2) = Uiso(C3_2) = Uiso(C4_2)
Uanis(N1A) = Uanis(O1A) = Uanis(O2A)
5. Others
 Sof(C311)=Sof(C211)=Sof(C411)=1-FVAR(1)
 Sof(C2)=Sof(C4)=Sof(C3)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C7A(H7A), C2A(H2A), C3A(H3A), C4A(H4A), N3A(H3AA), C17A(H17A), C12A(H12A),
 C13A(H13A), C14A(H14A), N5A(H5A), C27A(H27A), C22A(H22A), C23A(H23A),
 C24A(H24A), N7A(H7AA), C37A(H37A), C32A(H32A), C33A(H33A), C34A(H34A),
 N9A(H9A), C47A(H47A), C42A(H42A), C43A(H43A), C44A(H44A), N11A(H11A),
 C57A(H57A), C52A(H52A), C53A(H53A), C54A(H54A), N13A(H13B), C67A(H67A),
 C62A(H62A), C63A(H63A), C64A(H64A), N15A(H15A), C77A(H77A), C72A(H72A),
 C73A(H73A), C74A(H74A), C2C(H2C), C3C(H3C), C4C(H4C), C7C(H7C), C12C(H12C),
 C13C(H13C), C14C(H14C), C17C(H17C), C22C(H22C), C23C(H23C), C24C(H24C),
 C26C(H26C), C32C(H32C), C33C(H33C), C34C(H34C), C37C(H37C), C42C(H42C),
 C43C(H43C), C44C(H44C), C47C(H47C), C52C(H52C), C53C(H53C), C54C(H54C),
 C57C(H57C), C62C(H62C), C63C(H63C), C64C(H64C), C67C(H67C), C72C(H72C),
 C73C(H73C), C74C(H74C), C77C(H77C), N3C(H3CA), N5C(H5C), N7C(H7CA), N9C(H9C),
 N11C(H11C), N13C(H13D), N15C(H15C)
6.b Naphthalene refined as free rotating group:
 N2A(C8A,C7A,C6A,C5A,C9A,C1A,C2A,C3A,C4A), N4A(C18A,C17A,C16A,C15A,C19A,C11A,
 C12A,C13A,C14A), N6A(C28A,C27A,C26A,C25A,C29A,C21A,C22A,C23A,C24A), N8A(C38A,
 C37A,C36A,C35A,C39A,C31A,C32A,C33A,C34A), N10A(C48A,C47A,C46A,C45A,C49A,C41A,
 C42A,C43A,C44A), N12A(C58A,C57A,C56A,C55A,C59A,C51A,C52A,C53A,C54A), N14A(C68A,
 C67A,C66A,C65A,C69A,C61A,C62A,C63A,C64A), N16A(C78A,C77A,C76A,C75A,C79A,C71A,
 C72A,C73A,C74A), C1C(C2C,C3C,C4C,C5C,C9C,N2C,C8C,C7C,C6C), C11C(C12C,C13C,C14C,
 C15C,C19C,N4C,C18C,C17C,C16C), C21C(C22C,C23C,C24C,C25C,C29C,N6C,C27C,C26C,
 C0AA), C31C(C32C,C33C,C34C,C35C,C39C,N8C,C38C,C37C,C36C), C41C(C42C,C43C,C44C,
 C45C,C49C,N10C,C48C,C47C,C46C), C51C(C52C,C53C,C54C,C55C,C59C,N12C,C58C,C57C,
 C56C), C61C(C62C,C63C,C64C,C65C,C69C,N14C,C68C,C67C,C66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.24732(9) 0.5139(2) 0.24786(16) 0.0776(13) Uani 1 1 d . . . . .
Na2 Na 0.23168(11) 0.6713(3) 0.3014(2) 0.1064(17) Uani 1 1 d . . . . .
O1W O 0.2402(2) 0.7840(6) 0.2745(5) 0.139(4) Uani 1 1 d . . . . .
O2W O 0.2420(2) 0.6703(6) 0.3860(4) 0.128(3) Uani 1 1 d . . . . .
C10A C 0.4705(3) 0.6613(11) 0.4302(6) 0.085(4) Uani 1 1 d . . . . .
C20A C 0.4577(3) 0.3809(10) 0.3420(5) 0.079(4) Uani 1 1 d . . . . .
C30A C 0.4131(3) 0.6757(10) 0.2921(6) 0.087(4) Uani 1 1 d . . . . .
C40A C 0.3847(2) 0.4225(7) 0.4010(6) 0.061(3) Uani 1 1 d . . . . .
C50A C 0.3631(2) 0.5065(7) 0.1878(5) 0.064(3) Uani 1 1 d . U . . .
C60A C 0.3099(3) 0.6137(9) 0.3451(6) 0.107(5) Uani 1 1 d . U . . .
C70A C 0.2999(3) 0.3559(9) 0.2201(5) 0.075(4) Uani 1 1 d . . . . .
C80A C 0.2569(3) 0.6604(8) 0.2057(6) 0.074(4) Uani 1 1 d . . . . .
N1A N 0.5253(6) 0.5468(14) 0.3219(9) 0.206(4) Uani 1 1 d . . . . .
N2A N 0.49324(16) 0.6409(4) 0.3648(2) 0.100(3) Uani 1 1 d G U . . .
C8A C 0.47844(16) 0.6880(5) 0.3879(3) 0.093(4) Uani 1 1 d G U . . .
C7A C 0.47177(17) 0.7555(5) 0.3697(3) 0.126(4) Uani 1 1 d G U . . .
H7A H 0.461650 0.787686 0.385443 0.151 Uiso 1 1 calc R U . . .
C6A C 0.47989(18) 0.7759(4) 0.3284(4) 0.133(5) Uani 1 1 d G U . . .
C5A C 0.49469(14) 0.7288(4) 0.3053(3) 0.133(5) Uani 1 1 d G U . . .
C9A C 0.50137(13) 0.6613(4) 0.3235(2) 0.105(4) Uani 1 1 d G U . . .
C1A C 0.51617(19) 0.6141(4) 0.3005(3) 0.117(4) Uani 1 1 d G U . . .
C2A C 0.5243(2) 0.6345(6) 0.2592(3) 0.151(6) Uani 1 1 d G U . . .
H2A H 0.534409 0.602333 0.243435 0.181 Uiso 1 1 calc R U . . .
C3A C 0.5176(2) 0.7020(7) 0.2410(3) 0.165(7) Uani 1 1 d G U . . .
H3A H 0.523176 0.715975 0.212797 0.198 Uiso 1 1 calc R U . . .
C4A C 0.5028(2) 0.7492(5) 0.2641(3) 0.157(6) Uani 1 1 d G U . . .
H4A H 0.498259 0.795291 0.251631 0.188 Uiso 1 1 calc R U . . .
N3A N 0.46800(19) 0.5913(7) 0.4304(4) 0.079(3) Uani 1 1 d . . . . .
H3AA H 0.470779 0.569678 0.404903 0.095 Uiso 1 1 calc R U . . .
N4A N 0.46146(11) 0.4591(4) 0.40614(17) 0.066(2) Uani 1 1 d G U . . .
C18A C 0.46058(12) 0.3887(4) 0.3932(2) 0.070(3) Uani 1 1 d G U . . .
C17A C 0.45901(14) 0.3371(3) 0.4266(3) 0.080(3) Uani 1 1 d G U . . .
H17A H 0.458411 0.289025 0.417741 0.097 Uiso 1 1 calc R U . . .
C16A C 0.45830(14) 0.3559(3) 0.4730(2) 0.082(3) Uani 1 1 d G U . . .
C15A C 0.45917(9) 0.4263(3) 0.48596(17) 0.075(3) Uani 1 1 d G U . . .
C19A C 0.46075(8) 0.4779(3) 0.45253(18) 0.068(3) Uani 1 1 d G U . . .
C11A C 0.46162(13) 0.5483(3) 0.4655(2) 0.079(3) Uani 1 1 d G U . . .
C12A C 0.46091(14) 0.5671(4) 0.5119(3) 0.090(4) Uani 1 1 d G U . . .
H12A H 0.461509 0.615188 0.520750 0.108 Uiso 1 1 calc R U . . .
C13A C 0.45934(13) 0.5155(5) 0.5453(2) 0.092(4) Uani 1 1 d G U . . .
H13A H 0.458854 0.528398 0.577023 0.110 Uiso 1 1 calc R U . . .
C14A C 0.45847(13) 0.4452(4) 0.53235(17) 0.079(3) Uani 1 1 d G U . . .
H14A H 0.457388 0.409919 0.555199 0.094 Uiso 1 1 calc R U . . .
N5A N 0.4484(2) 0.4365(6) 0.3132(4) 0.076(3) Uani 1 1 d . . . . .
H5A H 0.443144 0.473852 0.327008 0.091 Uiso 1 1 calc R U . . .
N6A N 0.43219(13) 0.5614(3) 0.27723(19) 0.071(2) Uani 1 1 d G U . . .
C28A C 0.42698(14) 0.6305(3) 0.2616(3) 0.079(3) Uani 1 1 d G U . . .
C27A C 0.43046(16) 0.6499(3) 0.2168(3) 0.097(4) Uani 1 1 d G U . . .
H27A H 0.426904 0.697160 0.206182 0.116 Uiso 1 1 calc R U . . .
C26A C 0.43914(16) 0.6003(4) 0.1876(2) 0.107(4) Uani 1 1 d G U . . .
C25A C 0.44434(11) 0.5312(4) 0.20325(17) 0.100(4) Uani 1 1 d G U . . .
C29A C 0.44086(9) 0.5117(3) 0.24804(17) 0.071(3) Uani 1 1 d G U . . .
C21A C 0.44607(15) 0.4426(3) 0.2636(2) 0.084(3) Uani 1 1 d G U . . .
C22A C 0.45474(17) 0.3930(3) 0.2344(3) 0.106(4) Uani 1 1 d G U . . .
H22A H 0.458298 0.345809 0.245104 0.127 Uiso 1 1 calc R U . . .
C23A C 0.45822(17) 0.4125(5) 0.1897(3) 0.120(5) Uani 1 1 d G U . . .
H23A H 0.464149 0.378600 0.169699 0.144 Uiso 1 1 calc R U . . .
C24A C 0.45302(16) 0.4816(5) 0.1741(2) 0.125(5) Uani 1 1 d G U . . .
H24A H 0.455392 0.494918 0.143439 0.150 Uiso 1 1 calc R U . . .
N7A N 0.40464(19) 0.6411(6) 0.3287(4) 0.083(3) Uani 1 1 d . . . . .
H7AA H 0.406578 0.595177 0.328911 0.099 Uiso 1 1 calc R U . . .
N8A N 0.39024(12) 0.5476(3) 0.3860(2) 0.070(2) Uani 1 1 d G U . . .
C38A C 0.38594(13) 0.4963(3) 0.4179(3) 0.072(3) Uani 1 1 d G U . . .
C37A C 0.38040(15) 0.5155(4) 0.4614(2) 0.089(3) Uani 1 1 d G U . . .
H37A H 0.377461 0.480461 0.483178 0.107 Uiso 1 1 calc R U . . .
C36A C 0.37916(15) 0.5861(4) 0.4730(2) 0.102(4) Uani 1 1 d G U . . .
C35A C 0.38346(11) 0.6373(3) 0.4411(2) 0.097(4) Uani 1 1 d G U . . .
C39A C 0.38900(9) 0.6181(3) 0.39761(19) 0.072(3) Uani 1 1 d G U . . .
C31A C 0.39330(15) 0.6694(4) 0.3657(2) 0.082(3) Uani 1 1 d G U . . .
C32A C 0.39206(17) 0.7399(3) 0.3773(3) 0.117(5) Uani 1 1 d G U . . .
H32A H 0.394999 0.775005 0.355530 0.141 Uiso 1 1 calc R U . . .
C33A C 0.38652(17) 0.7592(3) 0.4208(4) 0.120(5) Uani 1 1 d G U . . .
H33A H 0.385677 0.807382 0.428744 0.145 Uiso 1 1 calc R U . . .
C34A C 0.38222(16) 0.7079(4) 0.4527(3) 0.123(5) Uani 1 1 d G U . . .
H34A H 0.378438 0.721026 0.482426 0.148 Uiso 1 1 calc R U . . .
N9A N 0.38246(18) 0.4166(5) 0.3527(3) 0.065(2) Uani 1 1 d . . . . .
H9A H 0.380675 0.455801 0.336018 0.078 Uiso 1 1 calc R U . . .
N10A N 0.37349(12) 0.4273(2) 0.2568(2) 0.062(2) Uani 1 1 d G U . . .
C48A C 0.36994(13) 0.4352(3) 0.2075(2) 0.073(3) Uani 1 1 d G U . . .
C47A C 0.37212(14) 0.3771(4) 0.17941(17) 0.081(3) Uani 1 1 d G U . . .
H47A H 0.369691 0.382500 0.145707 0.097 Uiso 1 1 calc R U . . .
C46A C 0.37785(14) 0.3111(3) 0.20061(18) 0.082(3) Uani 1 1 d G U . . .
C45A C 0.38140(10) 0.3032(2) 0.24992(18) 0.076(3) Uani 1 1 d G U . . .
C49A C 0.37922(8) 0.3613(2) 0.27803(17) 0.065(3) Uani 1 1 d G U . . .
C41A C 0.38278(13) 0.3534(3) 0.32734(17) 0.060(3) Uani 1 1 d G U . . .
C42A C 0.38851(14) 0.2874(4) 0.3485(2) 0.072(3) Uani 1 1 d G U . . .
H42A H 0.390936 0.282053 0.382241 0.087 Uiso 1 1 calc R U . . .
C43A C 0.39069(15) 0.2294(3) 0.3204(3) 0.084(3) Uani 1 1 d G U . . .
H43A H 0.394608 0.184278 0.334927 0.101 Uiso 1 1 calc R U . . .
C44A C 0.38714(14) 0.2373(2) 0.2711(2) 0.088(3) Uani 1 1 d G U . . .
H44A H 0.388629 0.197565 0.251917 0.105 Uiso 1 1 calc R U . . .
N11A N 0.35489(19) 0.5521(5) 0.2159(4) 0.076(3) Uani 1 1 d . U . . .
H11A H 0.354183 0.536775 0.244475 0.091 Uiso 1 1 calc R U . . .
N12A N 0.33023(14) 0.6236(3) 0.2779(3) 0.1022(17) Uani 1 1 d G . . . .
C58A C 0.31961(15) 0.6590(4) 0.3124(2) 0.1022(17) Uani 1 1 d G . . . .
C57A C 0.31501(16) 0.7311(4) 0.3088(3) 0.1022(17) Uani 1 1 d G . . . .
H57A H 0.307748 0.755310 0.332430 0.123 Uiso 1 1 calc R U . . .
C56A C 0.32103(15) 0.7678(3) 0.2707(3) 0.1022(17) Uani 1 1 d G . . . .
C55A C 0.33166(11) 0.7324(3) 0.2361(2) 0.1022(17) Uani 1 1 d G . . . .
C59A C 0.33626(10) 0.6603(3) 0.2397(2) 0.1022(17) Uani 1 1 d G . . . .
C51A C 0.34688(15) 0.6249(3) 0.2052(3) 0.1022(17) Uani 1 1 d G . . . .
C52A C 0.35290(16) 0.6616(4) 0.1670(3) 0.1022(17) Uani 1 1 d G . . . .
H52A H 0.360164 0.637406 0.143411 0.123 Uiso 1 1 calc R U . . .
C53A C 0.34830(16) 0.7337(4) 0.1634(3) 0.1022(17) Uani 1 1 d G . . . .
H53A H 0.352419 0.758839 0.137305 0.123 Uiso 1 1 calc R U . . .
C54A C 0.33768(15) 0.7692(3) 0.1979(3) 0.1022(17) Uani 1 1 d G . . . .
H54A H 0.334535 0.818450 0.195456 0.123 Uiso 1 1 calc R U . . .
N13A N 0.30958(19) 0.5455(7) 0.3375(4) 0.088(3) Uani 1 1 d . U . . .
H13B H 0.313133 0.533032 0.310050 0.106 Uiso 1 1 calc R U . . .
N14A N 0.30317(13) 0.4219(4) 0.2946(2) 0.082(3) Uani 1 1 d G U . . .
C68A C 0.30366(14) 0.3570(4) 0.2729(2) 0.084(3) Uani 1 1 d G U . . .
C67A C 0.30609(16) 0.2960(4) 0.3002(3) 0.103(4) Uani 1 1 d G U . . .
H67A H 0.306424 0.251569 0.285308 0.124 Uiso 1 1 calc R U . . .
C66A C 0.30802(16) 0.2999(4) 0.3492(3) 0.104(4) Uani 1 1 d G U . . .
C65A C 0.30752(11) 0.3649(4) 0.3709(2) 0.106(4) Uani 1 1 d G U . . .
C69A C 0.30510(9) 0.4259(4) 0.3437(2) 0.089(3) Uani 1 1 d G U . . .
C61A C 0.30461(15) 0.4908(4) 0.3654(3) 0.096(4) Uani 1 1 d G U . . .
C62A C 0.30654(16) 0.4948(6) 0.4144(3) 0.130(5) Uani 1 1 d G U . . .
H62A H 0.306201 0.539189 0.429283 0.156 Uiso 1 1 calc R U . . .
C63A C 0.30896(17) 0.4338(7) 0.4417(2) 0.152(7) Uani 1 1 d G U . . .
H63A H 0.310278 0.436488 0.475217 0.182 Uiso 1 1 calc R U . . .
C64A C 0.30945(16) 0.3688(6) 0.4200(2) 0.142(5) Uani 1 1 d G U . . .
H64A H 0.311108 0.327133 0.438617 0.171 Uiso 1 1 calc R U . . .
N15A N 0.2931(2) 0.4191(6) 0.2003(4) 0.076(3) Uani 1 1 d . . . . .
H15A H 0.289999 0.452116 0.219796 0.092 Uiso 1 1 calc R U . . .
N16A N 0.27482(12) 0.5518(3) 0.17678(19) 0.073(2) Uani 1 1 d G U . . .
C78A C 0.26755(13) 0.6223(3) 0.1679(3) 0.077(3) Uani 1 1 d G U . . .
C77A C 0.26847(15) 0.6523(3) 0.1242(3) 0.090(4) Uani 1 1 d G U . . .
H77A H 0.263502 0.700498 0.118116 0.108 Uiso 1 1 calc R U . . .
C76A C 0.27667(15) 0.6118(3) 0.0895(2) 0.098(4) Uani 1 1 d G U . . .
C75A C 0.28395(10) 0.5413(3) 0.09841(18) 0.085(3) Uani 1 1 d G U . . .
C79A C 0.28302(9) 0.5113(3) 0.14206(17) 0.077(3) Uani 1 1 d G U . . .
C71A C 0.29030(14) 0.4408(3) 0.1510(2) 0.073(3) Uani 1 1 d G U . . .
C72A C 0.29850(15) 0.4003(3) 0.1163(3) 0.085(3) Uani 1 1 d G U . . .
H72A H 0.303467 0.352090 0.122359 0.102 Uiso 1 1 calc R U . . .
C73A C 0.29942(15) 0.4303(4) 0.0726(3) 0.097(4) Uani 1 1 d G U . . .
H73A H 0.305025 0.402592 0.048886 0.116 Uiso 1 1 calc R U . . .
C74A C 0.29215(15) 0.5008(4) 0.0637(2) 0.096(4) Uani 1 1 d G U . . .
H74A H 0.292779 0.521288 0.033863 0.116 Uiso 1 1 calc R U . . .
O1A O 0.5093(4) 0.5058(10) 0.3293(7) 0.206(4) Uani 1 1 d . . . . .
O2A O 0.5535(4) 0.5273(9) 0.3360(7) 0.206(4) Uani 1 1 d . . . . .
O3A O 0.4663(2) 0.7018(6) 0.4611(4) 0.107(3) Uani 1 1 d . . . . .
O4A O 0.4643(2) 0.3233(7) 0.3282(3) 0.105(3) Uani 1 1 d . . . . .
O5A O 0.4099(2) 0.7391(6) 0.2837(4) 0.110(3) Uani 1 1 d . . . . .
O6A O 0.38467(16) 0.3759(5) 0.4291(3) 0.077(2) Uani 1 1 d . . . . .
O7A O 0.36591(18) 0.5165(5) 0.1469(3) 0.093(3) Uani 1 1 d . U . . .
O8A O 0.3030(2) 0.6428(7) 0.3797(5) 0.144(5) Uani 1 1 d . U . . .
O9A O 0.30284(19) 0.3029(6) 0.2011(4) 0.096(3) Uani 1 1 d . . . . .
O10A O 0.2550(2) 0.7261(6) 0.1978(4) 0.112(3) Uani 1 1 d . . . . .
O11A O 0.25121(16) 0.6298(5) 0.2393(4) 0.084(3) Uani 1 1 d . . . . .
C1C C -0.00856(16) 0.3469(4) 0.2283(5) 0.115(6) Uani 1 1 d G . . . .
C2C C -0.01193(17) 0.2991(4) 0.2629(6) 0.131(8) Uani 1 1 d G . . . .
H2C H -0.014609 0.250670 0.255145 0.158 Uiso 1 1 calc R U . . .
C3C C -0.01138(18) 0.3222(5) 0.3090(6) 0.140(8) Uani 1 1 d G . . . .
H3C H -0.013687 0.289471 0.332752 0.168 Uiso 1 1 calc R U . . .
C4C C -0.00747(18) 0.3930(6) 0.3205(4) 0.132(7) Uani 1 1 d G . . . .
H4C H -0.007093 0.408796 0.351976 0.159 Uiso 1 1 calc R U . . .
C5C C -0.00410(12) 0.4409(4) 0.2858(4) 0.099(5) Uani 1 1 d G . . . .
C9C C -0.00465(10) 0.4178(4) 0.2397(4) 0.108(6) Uani 1 1 d G . . . .
N2C N -0.00128(15) 0.4657(6) 0.2050(4) 0.124(5) Uani 1 1 d G . . . .
C8C C 0.00264(16) 0.5365(5) 0.2164(5) 0.121(7) Uani 1 1 d G . . . .
C7C C 0.00319(17) 0.5596(4) 0.2625(5) 0.113(6) Uani 1 1 d G . . . .
H7C H 0.005864 0.608034 0.270325 0.135 Uiso 1 1 calc R U . . .
C6C C -0.00018(17) 0.5118(4) 0.2972(4) 0.143(9) Uani 1 1 d G . . . .
C10C C 0.0077(3) 0.5810(10) 0.1772(9) 0.115(5) Uani 1 1 d . U . . .
C11C C 0.01800(14) 0.5865(4) 0.0955(3) 0.114(2) Uani 1 1 d G . . . .
C12C C 0.01072(15) 0.6562(4) 0.0833(3) 0.114(2) Uani 1 1 d G . . . .
H12C H 0.003077 0.685362 0.104170 0.136 Uiso 1 1 calc R U . . .
C13C C 0.01462(15) 0.6832(3) 0.0404(3) 0.114(2) Uani 1 1 d G . . . .
H13C H 0.009649 0.730886 0.032075 0.136 Uiso 1 1 calc R U . . .
C14C C 0.02581(15) 0.6406(3) 0.0098(3) 0.114(2) Uani 1 1 d G . . . .
H14C H 0.028477 0.659059 -0.019427 0.136 Uiso 1 1 calc R U . . .
C15C C 0.03309(10) 0.5709(3) 0.0221(2) 0.114(2) Uani 1 1 d G . . . .
C19C C 0.02919(10) 0.5438(3) 0.0649(2) 0.114(2) Uani 1 1 d G . . . .
N4C N 0.03646(14) 0.4741(3) 0.0771(3) 0.114(2) Uani 1 1 d G . . . .
C18C C 0.04765(14) 0.4315(3) 0.0465(3) 0.114(2) Uani 1 1 d G . . . .
C17C C 0.05155(15) 0.4585(4) 0.0037(3) 0.114(2) Uani 1 1 d G . . . .
H17C H 0.059196 0.429330 -0.017194 0.136 Uiso 1 1 calc R U . . .
C16C C 0.04427(14) 0.5282(4) -0.0085(2) 0.114(2) Uani 1 1 d G . . . .
C20C C 0.0564(3) 0.3604(8) 0.0628(6) 0.087(4) Uani 1 1 d . U . . .
C21C C 0.06801(15) 0.2900(4) 0.1381(2) 0.087(3) Uani 1 1 d G U . . .
C22C C 0.06831(17) 0.2229(5) 0.1194(3) 0.098(4) Uani 1 1 d G U . . .
H22C H 0.067646 0.216674 0.086369 0.118 Uiso 1 1 calc R U . . .
C23C C 0.06957(17) 0.1647(4) 0.1491(3) 0.110(4) Uani 1 1 d G U . . .
H23C H 0.069778 0.118828 0.136343 0.132 Uiso 1 1 calc R U . . .
C24C C 0.07054(16) 0.1738(3) 0.1975(3) 0.103(4) Uani 1 1 d G U . . .
H24C H 0.071407 0.134054 0.217776 0.124 Uiso 1 1 calc R U . . .
C25C C 0.07024(11) 0.2409(3) 0.2162(2) 0.092(3) Uani 1 1 d G U . . .
C29C C 0.06898(10) 0.2991(3) 0.1865(2) 0.080(3) Uani 1 1 d G U . . .
N6C N 0.06868(14) 0.3662(3) 0.2052(3) 0.086(3) Uani 1 1 d G U . . .
C27C C 0.06964(14) 0.3753(4) 0.2536(3) 0.094(4) Uani 1 1 d G U . . .
C26C C 0.07091(16) 0.3172(5) 0.2832(2) 0.097(4) Uani 1 1 d G U . . .
H26C H 0.071573 0.323346 0.316298 0.116 Uiso 1 1 calc R U . . .
C0AA C 0.07121(16) 0.2500(4) 0.2646(2) 0.102(4) Uani 1 1 d G U . . .
C30C C 0.0740(3) 0.4478(8) 0.2740(8) 0.090(4) Uani 1 1 d . . . . .
C31C C 0.08346(14) 0.5675(4) 0.2458(3) 0.092(4) Uani 1 1 d G U . . .
C32C C 0.07751(16) 0.6061(6) 0.2833(3) 0.113(4) Uani 1 1 d G U . . .
H32C H 0.073823 0.582671 0.310339 0.135 Uiso 1 1 calc R U . . .
C33C C 0.07696(16) 0.6789(6) 0.2812(3) 0.134(5) Uani 1 1 d G U . . .
H33C H 0.072901 0.705320 0.306786 0.161 Uiso 1 1 calc R U . . .
C34C C 0.08236(16) 0.7132(4) 0.2416(3) 0.122(5) Uani 1 1 d G U . . .
H34C H 0.081987 0.762978 0.240173 0.146 Uiso 1 1 calc R U . . .
C35C C 0.08831(11) 0.6746(3) 0.2042(3) 0.119(4) Uani 1 1 d G U . . .
C39C C 0.08886(9) 0.6017(3) 0.2063(2) 0.085(3) Uani 1 1 d G U . . .
N8C N 0.09480(13) 0.5631(3) 0.1688(3) 0.083(3) Uani 1 1 d G U . . .
C38C C 0.10020(14) 0.5974(4) 0.1292(2) 0.085(3) Uani 1 1 d G U . . .
C37C C 0.09965(16) 0.6702(5) 0.1271(3) 0.112(4) Uani 1 1 d G U . . .
H37C H 0.103340 0.693624 0.100085 0.135 Uiso 1 1 calc R U . . .
C36C C 0.09371(17) 0.7088(3) 0.1646(3) 0.128(5) Uani 1 1 d G U . . .
C40C C 0.1103(3) 0.5558(9) 0.0965(6) 0.085(4) Uani 1 1 d . . . . .
C41C C 0.13037(15) 0.4371(4) 0.0842(4) 0.094(5) Uani 1 1 d G . . . .
C42C C 0.13089(17) 0.4447(7) 0.0363(4) 0.099(5) Uani 1 1 d G . . . .
H42C H 0.126024 0.488704 0.020509 0.119 Uiso 1 1 calc R U . . .
C43C C 0.13851(18) 0.3879(8) 0.0115(3) 0.134(7) Uani 1 1 d G . . . .
H43C H 0.138862 0.393049 -0.021168 0.161 Uiso 1 1 calc R U . . .
C44C C 0.14563(17) 0.3235(7) 0.0346(3) 0.117(6) Uani 1 1 d G . . . .
H44C H 0.150839 0.284635 0.017722 0.141 Uiso 1 1 calc R U . . .
C45C C 0.14511(12) 0.3159(5) 0.0825(3) 0.093(4) Uani 1 1 d G . . . .
C49C C 0.13749(9) 0.3727(4) 0.1073(3) 0.077(4) Uani 1 1 d G . . . .
N10C N 0.13698(13) 0.3651(4) 0.1551(3) 0.078(3) Uani 1 1 d G . . . .
C48C C 0.14409(14) 0.3007(5) 0.1782(3) 0.083(4) Uani 1 1 d G . . . .
C47C C 0.15172(16) 0.2439(4) 0.1535(4) 0.090(4) Uani 1 1 d G . . . .
H47C H 0.156579 0.199896 0.169253 0.108 Uiso 1 1 calc R U . . .
C46C C 0.15223(16) 0.2515(4) 0.1056(4) 0.104(5) Uani 1 1 d G . . . .
C50C C 0.1469(3) 0.2957(10) 0.2302(5) 0.076(4) Uani 1 1 d . . . . .
C51C C 0.14940(14) 0.3801(3) 0.2978(2) 0.076(3) Uani 1 1 d G U . . .
C52C C 0.14497(16) 0.3349(3) 0.3332(3) 0.096(4) Uani 1 1 d G U . . .
H52C H 0.142675 0.285956 0.326919 0.115 Uiso 1 1 calc R U . . .
C53C C 0.14390(17) 0.3612(4) 0.3778(3) 0.113(4) Uani 1 1 d G U . . .
H53C H 0.140879 0.330262 0.401999 0.135 Uiso 1 1 calc R U . . .
C54C C 0.14726(16) 0.4328(4) 0.3870(2) 0.098(4) Uani 1 1 d G U . . .
H54C H 0.146533 0.450762 0.417479 0.118 Uiso 1 1 calc R U . . .
C55C C 0.15169(10) 0.4780(3) 0.35159(17) 0.083(3) Uani 1 1 d G U . . .
C59C C 0.15275(9) 0.4517(3) 0.30700(17) 0.071(3) Uani 1 1 d G U . . .
N12C N 0.15718(12) 0.4970(3) 0.27159(17) 0.067(2) Uani 1 1 d G U . . .
C58C C 0.16054(13) 0.5686(3) 0.2808(2) 0.064(3) Uani 1 1 d G U . . .
C57C C 0.15947(14) 0.5949(3) 0.3254(3) 0.080(3) Uani 1 1 d G U . . .
H57C H 0.161767 0.643798 0.331666 0.096 Uiso 1 1 calc R U . . .
C56C C 0.15505(14) 0.5496(3) 0.3608(2) 0.081(3) Uani 1 1 d G U . . .
C60C C 0.1704(2) 0.6101(8) 0.2460(5) 0.062(3) Uani 1 1 d . . . . .
C61C C 0.18336(13) 0.5998(4) 0.1680(3) 0.081(4) Uani 1 1 d G . . . .
C62C C 0.17635(15) 0.6669(4) 0.1491(4) 0.096(5) Uani 1 1 d G . . . .
H62C H 0.169637 0.701832 0.167522 0.115 Uiso 1 1 calc R U . . .
C63C C 0.17914(16) 0.6828(4) 0.1033(4) 0.093(4) Uani 1 1 d G . . . .
H63C H 0.174349 0.728662 0.090455 0.111 Uiso 1 1 calc R U . . .
C64C C 0.18896(16) 0.6317(4) 0.0764(3) 0.108(6) Uani 1 1 d G . . . .
H64C H 0.190874 0.642602 0.045133 0.130 Uiso 1 1 calc R U . . .
C65C C 0.19598(11) 0.5646(4) 0.0953(2) 0.074(3) Uani 1 1 d G . . . .
C69C C 0.19318(9) 0.5487(4) 0.14106(19) 0.073(3) Uani 1 1 d G . . . .
N14C N 0.20020(13) 0.4817(4) 0.1599(2) 0.069(3) Uani 1 1 d G . . . .
C68C C 0.21001(14) 0.4305(4) 0.1330(3) 0.070(3) Uani 1 1 d G . . . .
C67C C 0.21281(15) 0.4465(5) 0.0872(3) 0.091(4) Uani 1 1 d G . . . .
H67C H 0.219522 0.411527 0.068814 0.109 Uiso 1 1 calc R U . . .
C66C C 0.20580(15) 0.5135(5) 0.0684(2) 0.099(5) Uani 1 1 d G . . . .
C70C C 0.2203(3) 0.3622(11) 0.1571(5) 0.087(4) Uani 1 1 d . . . . .
C71C C 0.2246(3) 0.3131(8) 0.2403(5) 0.075(3) Uani 1 1 d . U . . .
C72C C 0.2264(3) 0.2427(7) 0.2325(5) 0.087(3) Uani 1 1 d . U . . .
H72C H 0.224596 0.225943 0.200758 0.104 Uiso 1 1 calc R U . . .
C73C C 0.2308(3) 0.1957(8) 0.2704(6) 0.097(4) Uani 1 1 d . U . . .
H73C H 0.233562 0.147276 0.264968 0.117 Uiso 1 1 calc R U . . .
C74C C 0.2313(3) 0.2182(9) 0.3155(6) 0.095(4) Uani 1 1 d . U . . .
H74C H 0.232744 0.184583 0.340475 0.114 Uiso 1 1 calc R U . . .
C75C C 0.2296(3) 0.2894(9) 0.3262(6) 0.085(3) Uani 1 1 d . U . . .
C76C C 0.2308(3) 0.3170(9) 0.3704(5) 0.080(4) Uani 1 1 d . . . . .
C77C C 0.2294(3) 0.3859(11) 0.3768(5) 0.086(4) Uani 1 1 d . . . . .
H77C H 0.229387 0.404322 0.407470 0.103 Uiso 1 1 calc R U . . .
C78C C 0.2280(3) 0.4309(9) 0.3376(7) 0.084(4) Uani 1 1 d . . . . .
C79C C 0.2267(2) 0.3394(9) 0.2873(5) 0.074(3) Uani 1 1 d . U . . .
C80C C 0.2286(3) 0.5096(11) 0.3438(6) 0.087(5) Uani 1 1 d . . . . .
N1C N -0.0115(3) 0.3214(7) 0.1778(8) 0.127(6) Uani 1 1 d . . . . .
N3C N 0.0130(2) 0.5537(6) 0.1359(6) 0.106(4) Uani 1 1 d . U . . .
H3CA H 0.013298 0.507528 0.134888 0.127 Uiso 1 1 calc R U . . .
N5C N 0.0596(2) 0.3519(6) 0.1111(4) 0.085(3) Uani 1 1 d . U . . .
H5C H 0.055939 0.388987 0.126906 0.101 Uiso 1 1 calc R U . . .
N7C N 0.0800(2) 0.4951(7) 0.2400(4) 0.094(3) Uani 1 1 d . . . . .
H7CA H 0.081780 0.477261 0.212690 0.113 Uiso 1 1 calc R U . . .
N9C N 0.1185(2) 0.4895(7) 0.1117(4) 0.086(3) Uani 1 1 d . . . . .
H9C H 0.116595 0.476981 0.140172 0.103 Uiso 1 1 calc R U . . .
N11C N 0.14793(18) 0.3620(6) 0.2506(4) 0.072(3) Uani 1 1 d . . . . .
H11C H 0.147631 0.397303 0.230737 0.086 Uiso 1 1 calc R U . . .
N13C N 0.17559(18) 0.5754(5) 0.2089(4) 0.070(3) Uani 1 1 d . . . . .
H13D H 0.173884 0.529555 0.210399 0.084 Uiso 1 1 calc R U . . .
N15C N 0.2185(2) 0.3649(5) 0.2049(4) 0.077(3) Uani 1 1 d . . . . .
H15C H 0.212594 0.405507 0.213953 0.092 Uiso 1 1 calc R U . . .
N16C N 0.22708(18) 0.4095(7) 0.2941(4) 0.074(3) Uani 1 1 d . . . . .
O1C O -0.0300(3) 0.2702(6) 0.1654(6) 0.166(5) Uani 1 1 d . . . . .
O2C O 0.0019(2) 0.3442(6) 0.1526(6) 0.139(5) Uani 1 1 d . . . . .
O3C O 0.0063(2) 0.6462(5) 0.1843(5) 0.127(4) Uani 1 1 d . U . . .
O4C O 0.0597(2) 0.3172(6) 0.0341(3) 0.105(3) Uani 1 1 d . U . . .
O5C O 0.0701(2) 0.4593(7) 0.3117(4) 0.114(4) Uani 1 1 d . . . . .
O6C O 0.11209(19) 0.5784(6) 0.0574(4) 0.113(3) Uani 1 1 d . . . . .
O7C O 0.1473(2) 0.2415(6) 0.2505(4) 0.104(3) Uani 1 1 d . . . . .
O8C O 0.17436(17) 0.6720(6) 0.2512(3) 0.083(2) Uani 1 1 d . . . . .
O9C O 0.2267(2) 0.3128(6) 0.1367(4) 0.100(3) Uani 1 1 d . . . . .
O10C O 0.22779(17) 0.5299(5) 0.3845(4) 0.096(3) Uani 1 1 d . . . . .
O11C O 0.23179(16) 0.5498(5) 0.3119(4) 0.083(2) Uani 1 1 d . . . . .
Cl1 Cl 0.18912(14) 0.7869(3) 0.3427(2) 0.170(2) Uani 1 1 d . . . . .
Cl2 Cl 0.16924(18) 0.8601(5) 0.2493(4) 0.252(4) Uani 1 1 d . . . . .
Cl3 Cl 0.12914(15) 0.8475(5) 0.3136(4) 0.253(5) Uani 1 1 d . . . . .
C1R C 0.1589(5) 0.8103(10) 0.3027(17) 0.27(2) Uani 1 1 d . . . . .
Cl10 Cl 0.28808(15) 0.5848(3) 0.5119(2) 0.173(2) Uiso 1 1 d . . . . .
Cl11 Cl 0.26099(19) 0.4557(4) 0.5281(3) 0.213(3) Uiso 1 1 d . . . . .
Cl12 Cl 0.2246(2) 0.5800(5) 0.4974(3) 0.231(3) Uiso 1 1 d . . . . .
C4R C 0.2558(4) 0.5308(9) 0.4945(6) 0.128(5) Uiso 1 1 d . . . . .
Cl4 Cl 0.2271(3) 0.8450(6) 0.1073(4) 0.290(5) Uiso 1 1 d . . . . .
Cl5 Cl 0.2779(2) 0.9245(5) 0.1477(3) 0.233(3) Uiso 1 1 d . . . . .
Cl6 Cl 0.2341(2) 0.9183(4) 0.1976(3) 0.225(3) Uiso 1 1 d . . . . .
C2R C 0.2543(6) 0.8749(12) 0.1654(9) 0.169(8) Uiso 1 1 d . . . . .
Cl13 Cl 0.1635(2) 0.0495(5) 0.2077(3) 0.245(3) Uiso 1 1 d . . . . .
Cl14 Cl 0.1716(3) 0.0685(6) 0.3074(5) 0.300(5) Uiso 1 1 d . . . . .
Cl15 Cl 0.1160(3) 0.0261(6) 0.2551(4) 0.284(4) Uiso 1 1 d . . . . .
C5R C 0.1469(7) 0.0741(16) 0.2519(11) 0.214(11) Uiso 1 1 d . . . . .
O1_1 O 0.4717(3) 0.8405(6) 0.3070(4) 0.133(4) Uiso 1 1 d D . . . .
C1_1 C 0.4544(4) 0.8849(8) 0.3290(6) 0.154(7) Uiso 1 1 d D . . . .
C2_1 C 0.4476(5) 0.9517(9) 0.2997(7) 0.212(11) Uiso 1 1 d D . . . .
C4_1 C 0.4259(6) 0.9292(14) 0.2519(8) 0.237(12) Uiso 1 1 d D . . . .
C3_1 C 0.4334(5) 1.0090(11) 0.3229(8) 0.194(9) Uiso 1 1 d D . . . .
O1_2 O 0.4577(3) 0.3055(6) 0.5057(4) 0.137(2) Uiso 1 1 d D . . . .
C1_2 C 0.4597(4) 0.2335(7) 0.4962(5) 0.137(2) Uiso 1 1 d D . . . .
C2_2 C 0.4607(3) 0.1883(6) 0.5398(5) 0.137(2) Uiso 1 1 d D . . . .
C4_2 C 0.4311(3) 0.1982(9) 0.5546(6) 0.137(2) Uiso 1 1 d D . . . .
C3_2 C 0.4646(4) 0.1132(7) 0.5260(7) 0.137(2) Uiso 1 1 d D . . . .
O1_3 O 0.4464(3) 0.6143(6) 0.1464(4) 0.134(4) Uiso 1 1 d D . . . .
C1_3 C 0.4454(4) 0.6841(7) 0.1293(5) 0.141(6) Uiso 1 1 d D . . . .
C2_3 C 0.4613(3) 0.6840(8) 0.0894(6) 0.154(7) Uiso 1 1 d D . . . .
C4_3 C 0.4939(4) 0.6547(11) 0.1008(9) 0.180(8) Uiso 1 1 d D . . . .
C3_3 C 0.4602(5) 0.7585(8) 0.0711(8) 0.173(8) Uiso 1 1 d D . . . .
O1_4 O 0.3751(2) 0.6049(5) 0.5171(4) 0.105(3) Uiso 1 1 d D . . . .
C1_4 C 0.3710(4) 0.5550(6) 0.5501(4) 0.109(5) Uiso 1 1 d D . . . .
C2_4 C 0.3687(3) 0.5933(7) 0.5949(4) 0.138(6) Uiso 1 1 d D . . . .
C4_4 C 0.3616(4) 0.5397(8) 0.6290(6) 0.146(6) Uiso 1 1 d D . . . .
C3_4 C 0.3978(4) 0.6334(10) 0.6195(7) 0.171(8) Uiso 1 1 d D . . . .
O1_5 O 0.3789(2) 0.2509(5) 0.1738(4) 0.110(3) Uiso 1 1 d D . . . .
C1_5 C 0.3722(4) 0.2552(6) 0.1224(4) 0.117(5) Uiso 1 1 d D . . . .
C2_5 C 0.3730(3) 0.1814(7) 0.1038(5) 0.142(6) Uiso 1 1 d D . . . .
C4_5 C 0.4060(4) 0.1545(12) 0.1190(8) 0.181(8) Uiso 1 1 d D . . . .
C3_5 C 0.3616(5) 0.1821(13) 0.0492(5) 0.181(8) Uiso 1 1 d D . . . .
O1_6 O 0.3182(3) 0.8407(7) 0.2699(5) 0.145(4) Uiso 1 1 d D . . . .
C1_6 C 0.3084(6) 0.8746(9) 0.3070(7) 0.186(9) Uiso 1 1 d D . . . .
C2_6 C 0.3038(5) 0.9521(9) 0.2967(8) 0.259(14) Uiso 1 1 d D . . . .
C4_6 C 0.2867(6) 0.9842(18) 0.3298(10) 0.269(15) Uiso 1 1 d D . . . .
C3_6 C 0.3382(5) 0.966(2) 0.3144(13) 0.299(18) Uiso 1 1 d D . . . .
O1_7 O 0.3138(2) 0.2429(5) 0.3786(4) 0.116(3) Uiso 1 1 d D . . . .
C1_7 C 0.3183(4) 0.1764(6) 0.3602(5) 0.122(5) Uiso 1 1 d D . . . .
C2_7 C 0.3301(4) 0.1293(9) 0.4037(5) 0.154(7) Uiso 1 1 d D . . . .
C4_7 C 0.3073(4) 0.1197(12) 0.4331(7) 0.179(8) Uiso 1 1 d D . . . .
C3_7 C 0.3611(4) 0.1559(13) 0.4341(8) 0.203(10) Uiso 1 1 d D . . . .
O1_8 O 0.2796(2) 0.6416(5) 0.0467(4) 0.106(3) Uiso 1 1 d D . . . .
C1_8 C 0.2694(4) 0.7116(6) 0.0356(5) 0.124(5) Uiso 1 1 d D . . . .
C2_8 C 0.2734(3) 0.7288(9) -0.0136(5) 0.156(7) Uiso 1 1 d D . . . .
C4_8 C 0.2578(4) 0.6785(10) -0.0535(6) 0.165(7) Uiso 1 1 d D . . . .
C3_8 C 0.3070(3) 0.7396(10) -0.0118(7) 0.145(6) Uiso 1 1 d D . . . .
O1_9 O 0.0013(3) 0.5312(6) 0.3422(4) 0.132(4) Uiso 1 1 d D . . . .
C1_9 C 0.0096(4) 0.6018(7) 0.3553(5) 0.124(5) Uiso 1 1 d D . . . .
C2_9 C 0.0097(4) 0.6061(8) 0.4078(4) 0.159(7) Uiso 1 1 d D . . . .
C4_9 C 0.0177(5) 0.6791(7) 0.4278(7) 0.164(7) Uiso 1 1 d D . . . .
C3_9 C 0.0316(5) 0.5534(10) 0.4387(9) 0.210(10) Uiso 1 1 d D . . . .
O1_10 O 0.0491(2) 0.5551(5) -0.0509(3) 0.105(3) Uiso 1 1 d D . . . .
C1_10 C 0.0645(4) 0.5191(7) -0.0798(5) 0.121(5) Uiso 1 1 d D . . . .
C2_10 C 0.0706(4) 0.5684(8) -0.1172(5) 0.153(7) Uiso 1 1 d D . . . .
C4_10 C 0.0839(5) 0.5267(10) -0.1513(7) 0.174(8) Uiso 1 1 d D . . . .
C3_10 C 0.0926(5) 0.6237(10) -0.0895(8) 0.192(9) Uiso 1 1 d D . . . .
O1_11 O 0.0702(2) 0.1925(5) 0.2913(3) 0.103(3) Uiso 1 1 d D . . . .
C1_11 C 0.0652(3) 0.1990(8) 0.3371(4) 0.115(5) Uiso 1 1 d D . . . .
C2_11 C 0.0925(3) 0.2111(9) 0.3808(5) 0.132(9) Uiso 0.75(2) 1 d D . P A 1
C4_11 C 0.1189(4) 0.1637(11) 0.3776(6) 0.097(7) Uiso 0.75(2) 1 d D . P A 1
C3_11 C 0.0823(5) 0.1980(14) 0.4258(6) 0.127(8) Uiso 0.75(2) 1 d D . P A 1
C311_11 C 0.0745(8) 0.152(3) 0.4194(13) 0.058(14) Uiso 0.25(2) 1 d D . P A 2
C211_11 C 0.0817(8) 0.144(2) 0.3719(11) 0.082(18) Uiso 0.25(2) 1 d D . P A 2
C411_11 C 0.1142(6) 0.116(2) 0.3776(12) 0.040(12) Uiso 0.25(2) 1 d D . P A 2
O1_12 O 0.0900(4) 0.7799(10) 0.1595(7) 0.207(4) Uiso 1 1 d D . . . .
C1_12 C 0.0962(7) 0.8132(9) 0.1194(8) 0.207(4) Uiso 1 1 d D . . . .
C2_12 C 0.1008(4) 0.8903(9) 0.1312(7) 0.207(4) Uiso 1 1 d D . . . .
C4_12 C 0.1111(5) 0.9226(14) 0.0902(8) 0.207(4) Uiso 1 1 d D . . . .
C3_12 C 0.0663(4) 0.8992(14) 0.1230(9) 0.207(4) Uiso 1 1 d D . . . .
O1_13 O 0.1582(3) 0.1944(7) 0.0784(5) 0.156(3) Uiso 1 1 d D . . . .
C1_13 C 0.1678(4) 0.1298(8) 0.1011(6) 0.156(3) Uiso 1 1 d D . . . .
C2_13 C 0.1824(4) 0.0820(7) 0.0717(5) 0.156(3) Uiso 1 1 d D . . . .
C4_13 C 0.1578(4) 0.0677(10) 0.0249(6) 0.156(3) Uiso 1 1 d D . . . .
C3_13 C 0.1924(5) 0.0123(8) 0.0960(6) 0.156(3) Uiso 1 1 d D . . . .
O1_14 O 0.1511(2) 0.5744(4) 0.4043(3) 0.091(2) Uiso 1 1 d D . . . .
C1_14 C 0.1557(3) 0.6471(6) 0.4127(5) 0.111(5) Uiso 1 1 d D . . . .
C2_14 C 0.1488(4) 0.6648(8) 0.4598(5) 0.164(7) Uiso 1 1 d D . . . .
C4_14 C 0.1153(4) 0.6465(11) 0.4550(9) 0.189(9) Uiso 1 1 d D . . . .
C3_14 C 0.1557(6) 0.7410(9) 0.4727(10) 0.207(10) Uiso 1 1 d D . . . .
O1_15 O 0.2058(2) 0.5253(4) 0.0202(3) 0.097(3) Uiso 1 1 d D . . . .
C1_15 C 0.2138(3) 0.4718(6) -0.0078(4) 0.094(4) Uiso 1 1 d D . . . .
C2_15 C 0.2105(3) 0.5020(8) -0.0576(4) 0.130(6) Uiso 1 1 d D . . . .
C4_15 C 0.1792(3) 0.5329(9) -0.0828(6) 0.143(6) Uiso 1 1 d D . . . .
C3_15 C 0.2207(6) 0.4485(12) -0.0888(8) 0.235(12) Uiso 1 1 d D . . . .
O1_16 O 0.2318(3) 0.2703(6) 0.4057(4) 0.125(3) Uiso 1 1 d D . . . .
C1_16 C 0.2332(5) 0.2991(9) 0.4514(5) 0.159(7) Uiso 1 1 d D . . . .
C2_16 C 0.2297(5) 0.2416(11) 0.4856(7) 0.264(15) Uiso 1 1 d D . . . .
C4_16 C 0.2565(7) 0.1944(19) 0.4845(15) 0.36(2) Uiso 1 1 d D . . . .
C3_16 C 0.2348(11) 0.272(2) 0.5357(9) 0.36(2) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 Na2 3.529(7) . ?
Na1 C80A 3.120(19) . ?
Na1 N14A 3.048(7) . ?
Na1 N16A 2.761(7) . ?
Na1 O11A 2.235(11) . ?
Na1 N14C 2.876(7) . ?
Na1 C80C 3.099(18) . ?
Na1 N16C 2.688(12) . ?
Na1 O11C 2.249(11) . ?
Na2 O1W 2.351(12) . ?
Na2 O2W 2.346(13) . ?
Na2 O11A 2.333(12) . ?
Na2 C60C 3.005(13) . ?
Na2 O8C 2.575(9) . ?
Na2 O11C 2.335(11) . ?
Na2 Cl1 3.343(8) . ?
C10A C8A 1.451(16) . ?
C10A N3A 1.339(18) . ?
C10A O3A 1.232(18) . ?
C20A C18A 1.449(14) . ?
C20A N5A 1.339(17) . ?
C20A O4A 1.231(15) . ?
C30A C28A 1.482(18) . ?
C30A N7A 1.383(17) . ?
C30A O5A 1.233(16) . ?
C40A C38A 1.483(13) . ?
C40A N9A 1.369(15) . ?
C40A O6A 1.200(14) . ?
C50A C48A 1.472(13) . ?
C50A N11A 1.307(15) . ?
C50A O7A 1.231(13) . ?
C60A C58A 1.43(2) . ?
C60A N13A 1.317(18) . ?
C60A O8A 1.252(16) . ?
C70A C68A 1.479(16) . ?
C70A N15A 1.331(16) . ?
C70A O9A 1.173(16) . ?
C80A C78A 1.493(16) . ?
C80A O10A 1.273(15) . ?
C80A O11A 1.214(16) . ?
N1A C1A 1.43(3) . ?
N1A O1A 1.12(2) . ?
N1A O2A 1.27(2) . ?
N2A C8A 1.3900 . ?
N2A C9A 1.3900 . ?
C8A C7A 1.3900 . ?
C7A H7A 0.9500 . ?
C7A C6A 1.3900 . ?
C6A C5A 1.3900 . ?
C6A O1_1 1.381(13) . ?
C5A C9A 1.3900 . ?
C5A C4A 1.3900 . ?
C9A C1A 1.3900 . ?
C1A C2A 1.3900 . ?
C2A H2A 0.9500 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
N3A H3AA 0.8800 . ?
N3A C11A 1.391(13) . ?
N4A C18A 1.3900 . ?
N4A C19A 1.3900 . ?
C18A C17A 1.3900 . ?
C17A H17A 0.9500 . ?
C17A C16A 1.3900 . ?
C16A C15A 1.3900 . ?
C16A O1_2 1.351(13) . ?
C15A C19A 1.3900 . ?
C15A C14A 1.3900 . ?
C19A C11A 1.3900 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9500 . ?
C12A C13A 1.3900 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.3900 . ?
C14A H14A 0.9500 . ?
N5A H5A 0.8800 . ?
N5A C21A 1.403(12) . ?
N6A C28A 1.3900 . ?
N6A C29A 1.3900 . ?
C28A C27A 1.3900 . ?
C27A H27A 0.9500 . ?
C27A C26A 1.3900 . ?
C26A C25A 1.3900 . ?
C26A O1_3 1.339(13) . ?
C25A C29A 1.3900 . ?
C25A C24A 1.3900 . ?
C29A C21A 1.3900 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9500 . ?
C22A C23A 1.3900 . ?
C23A H23A 0.9500 . ?
C23A C24A 1.3900 . ?
C24A H24A 0.9500 . ?
N7A H7AA 0.8800 . ?
N7A C31A 1.408(13) . ?
N8A C38A 1.3900 . ?
N8A C39A 1.3900 . ?
C38A C37A 1.3900 . ?
C37A H37A 0.9500 . ?
C37A C36A 1.3900 . ?
C36A C35A 1.3900 . ?
C36A O1_4 1.378(11) . ?
C35A C39A 1.3900 . ?
C35A C34A 1.3900 . ?
C39A C31A 1.3900 . ?
C31A C32A 1.3900 . ?
C32A H32A 0.9500 . ?
C32A C33A 1.3900 . ?
C33A H33A 0.9500 . ?
C33A C34A 1.3900 . ?
C34A H34A 0.9500 . ?
N9A H9A 0.8800 . ?
N9A C41A 1.411(11) . ?
N10A C48A 1.3900 . ?
N10A C49A 1.3900 . ?
C48A C47A 1.3900 . ?
C47A H47A 0.9500 . ?
C47A C46A 1.3900 . ?
C46A C45A 1.3900 . ?
C46A O1_5 1.391(11) . ?
C45A C49A 1.3900 . ?
C45A C44A 1.3900 . ?
C49A C41A 1.3900 . ?
C41A C42A 1.3900 . ?
C42A H42A 0.9500 . ?
C42A C43A 1.3900 . ?
C43A H43A 0.9500 . ?
C43A C44A 1.3900 . ?
C44A H44A 0.9500 . ?
N11A H11A 0.8800 . ?
N11A C51A 1.445(11) . ?
N12A C58A 1.3900 . ?
N12A C59A 1.3900 . ?
C58A C57A 1.3900 . ?
C57A H57A 0.9500 . ?
C57A C56A 1.3900 . ?
C56A C55A 1.3900 . ?
C56A O1_6 1.395(13) . ?
C55A C59A 1.3900 . ?
C55A C54A 1.3900 . ?
C59A C51A 1.3900 . ?
C51A C52A 1.3900 . ?
C52A H52A 0.9500 . ?
C52A C53A 1.3900 . ?
C53A H53A 0.9500 . ?
C53A C54A 1.3900 . ?
C54A H54A 0.9500 . ?
N13A H13B 0.8800 . ?
N13A C61A 1.370(14) . ?
N14A C68A 1.3900 . ?
N14A C69A 1.3900 . ?
C68A C67A 1.3900 . ?
C67A H67A 0.9500 . ?
C67A C66A 1.3900 . ?
C66A C65A 1.3900 . ?
C66A O1_7 1.358(12) . ?
C65A C69A 1.3900 . ?
C65A C64A 1.3900 . ?
C69A C61A 1.3900 . ?
C61A C62A 1.3900 . ?
C62A H62A 0.9500 . ?
C62A C63A 1.3900 . ?
C63A H63A 0.9500 . ?
C63A C64A 1.3900 . ?
C64A H64A 0.9500 . ?
N15A H15A 0.8800 . ?
N15A C71A 1.448(12) . ?
N16A C78A 1.3900 . ?
N16A C79A 1.3900 . ?
C78A C77A 1.3900 . ?
C77A H77A 0.9500 . ?
C77A C76A 1.3900 . ?
C76A C75A 1.3900 . ?
C76A O1_8 1.396(11) . ?
C75A C79A 1.3900 . ?
C75A C74A 1.3900 . ?
C79A C71A 1.3900 . ?
C71A C72A 1.3900 . ?
C72A H72A 0.9500 . ?
C72A C73A 1.3900 . ?
C73A H73A 0.9500 . ?
C73A C74A 1.3900 . ?
C74A H74A 0.9500 . ?
C1C C2C 1.3900 . ?
C1C C9C 1.3900 . ?
C1C N1C 1.50(2) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.3900 . ?
C3C H3C 0.9500 . ?
C3C C4C 1.3900 . ?
C4C H4C 0.9500 . ?
C4C C5C 1.3900 . ?
C5C C9C 1.3900 . ?
C5C C6C 1.3900 . ?
C9C N2C 1.3900 . ?
N2C C8C 1.3900 . ?
C8C C7C 1.3900 . ?
C8C C10C 1.48(2) . ?
C7C H7C 0.9500 . ?
C7C C6C 1.3900 . ?
C6C O1_9 1.329(14) . ?
C10C N3C 1.38(2) . ?
C10C O3C 1.264(19) . ?
C11C C12C 1.3900 . ?
C11C C19C 1.3900 . ?
C11C N3C 1.391(15) . ?
C12C H12C 0.9500 . ?
C12C C13C 1.3900 . ?
C13C H13C 0.9500 . ?
C13C C14C 1.3900 . ?
C14C H14C 0.9500 . ?
C14C C15C 1.3900 . ?
C15C C19C 1.3900 . ?
C15C C16C 1.3900 . ?
C19C N4C 1.3900 . ?
N4C C18C 1.3900 . ?
C18C C17C 1.3900 . ?
C18C C20C 1.451(15) . ?
C17C H17C 0.9500 . ?
C17C C16C 1.3900 . ?
C16C O1_10 1.393(11) . ?
C20C N5C 1.364(18) . ?
C20C O4C 1.205(17) . ?
C21C C22C 1.3900 . ?
C21C C29C 1.3900 . ?
C21C N5C 1.405(12) . ?
C22C H22C 0.9500 . ?
C22C C23C 1.3900 . ?
C23C H23C 0.9500 . ?
C23C C24C 1.3900 . ?
C24C H24C 0.9500 . ?
C24C C25C 1.3900 . ?
C25C C29C 1.3900 . ?
C25C C0AA 1.3900 . ?
C29C N6C 1.3900 . ?
N6C C27C 1.3900 . ?
C27C C26C 1.3900 . ?
C27C C30C 1.493(17) . ?
C26C H26C 0.9500 . ?
C26C C0AA 1.3900 . ?
C0AA O1_11 1.347(11) . ?
C30C N7C 1.41(2) . ?
C30C O5C 1.165(18) . ?
C31C C32C 1.3900 . ?
C31C C39C 1.3900 . ?
C31C N7C 1.393(14) . ?
C32C H32C 0.9500 . ?
C32C C33C 1.3900 . ?
C33C H33C 0.9500 . ?
C33C C34C 1.3900 . ?
C34C H34C 0.9500 . ?
C34C C35C 1.3900 . ?
C35C C39C 1.3900 . ?
C35C C36C 1.3900 . ?
C39C N8C 1.3900 . ?
N8C C38C 1.3900 . ?
C38C C37C 1.3900 . ?
C38C C40C 1.400(19) . ?
C37C H37C 0.9500 . ?
C37C C36C 1.3900 . ?
C36C O1_12 1.368(19) . ?
C40C N9C 1.355(17) . ?
C40C O6C 1.226(16) . ?
C41C C42C 1.3900 . ?
C41C C49C 1.3900 . ?
C41C N9C 1.462(15) . ?
C42C H42C 0.9500 . ?
C42C C43C 1.3900 . ?
C43C H43C 0.9500 . ?
C43C C44C 1.3900 . ?
C44C H44C 0.9500 . ?
C44C C45C 1.3900 . ?
C45C C49C 1.3900 . ?
C45C C46C 1.3900 . ?
C49C N10C 1.3900 . ?
N10C C48C 1.3900 . ?
C48C C47C 1.3900 . ?
C48C C50C 1.469(16) . ?
C47C H47C 0.9500 . ?
C47C C46C 1.3900 . ?
C46C O1_13 1.409(15) . ?
C50C N11C 1.386(17) . ?
C50C O7C 1.185(16) . ?
C51C C52C 1.3900 . ?
C51C C59C 1.3900 . ?
C51C N11C 1.385(12) . ?
C52C H52C 0.9500 . ?
C52C C53C 1.3900 . ?
C53C H53C 0.9500 . ?
C53C C54C 1.3900 . ?
C54C H54C 0.9500 . ?
C54C C55C 1.3900 . ?
C55C C59C 1.3900 . ?
C55C C56C 1.3900 . ?
C59C N12C 1.3900 . ?
N12C C58C 1.3900 . ?
C58C C57C 1.3900 . ?
C58C C60C 1.437(14) . ?
C57C H57C 0.9500 . ?
C57C C56C 1.3900 . ?
C56C O1_14 1.395(10) . ?
C60C N13C 1.330(15) . ?
C60C O8C 1.196(13) . ?
C61C C62C 1.3900 . ?
C61C C69C 1.3900 . ?
C61C N13C 1.397(13) . ?
C62C H62C 0.9500 . ?
C62C C63C 1.3900 . ?
C63C H63C 0.9500 . ?
C63C C64C 1.3900 . ?
C64C H64C 0.9500 . ?
C64C C65C 1.3900 . ?
C65C C69C 1.3900 . ?
C65C C66C 1.3900 . ?
C69C N14C 1.3900 . ?
N14C C68C 1.3900 . ?
C68C C67C 1.3900 . ?
C68C C70C 1.488(19) . ?
C67C H67C 0.9500 . ?
C67C C66C 1.3900 . ?
C66C O1_15 1.404(11) . ?
C70C N15C 1.400(17) . ?
C70C O9C 1.188(17) . ?
C71C C72C 1.365(18) . ?
C71C C79C 1.421(18) . ?
C71C N15C 1.388(15) . ?
C72C H72C 0.9500 . ?
C72C C73C 1.383(18) . ?
C73C H73C 0.9500 . ?
C73C C74C 1.36(2) . ?
C74C H74C 0.9500 . ?
C74C C75C 1.40(2) . ?
C75C C76C 1.361(19) . ?
C75C C79C 1.448(19) . ?
C76C C77C 1.330(19) . ?
C76C O1_16 1.341(16) . ?
C77C H77C 0.9500 . ?
C77C C78C 1.404(19) . ?
C78C C80C 1.51(2) . ?
C78C N16C 1.307(17) . ?
C79C N16C 1.349(16) . ?
C80C O10C 1.242(14) . ?
C80C O11C 1.232(17) . ?
N1C O1C 1.266(16) . ?
N1C O2C 1.146(19) . ?
N3C H3CA 0.8800 . ?
N5C H5C 0.8800 . ?
N7C H7CA 0.8800 . ?
N9C H9C 0.8800 . ?
N11C H11C 0.8800 . ?
N13C H13D 0.8800 . ?
N15C H15C 0.8800 . ?
Cl1 C1R 1.58(3) . ?
Cl2 C1R 1.97(4) . ?
Cl3 C1R 1.62(2) . ?
Cl10 C4R 1.733(18) . ?
Cl11 C4R 1.706(19) . ?
Cl12 C4R 1.705(19) . ?
Cl4 C2R 1.86(3) . ?
Cl5 C2R 1.60(2) . ?
Cl6 C2R 1.68(2) . ?
Cl13 C5R 1.71(3) . ?
Cl14 C5R 1.67(3) . ?
Cl15 C5R 1.69(3) . ?
O1_1 C1_1 1.412(9) . ?
C1_1 C2_1 1.5102(11) . ?
C2_1 C4_1 1.5100(11) . ?
C2_1 C3_1 1.5101(11) . ?
O1_2 C1_2 1.406(9) . ?
C1_2 C2_2 1.5102(11) . ?
C2_2 C4_2 1.5100(11) . ?
C2_2 C3_2 1.5100(11) . ?
O1_3 C1_3 1.415(9) . ?
C1_3 C2_3 1.5102(11) . ?
C2_3 C4_3 1.5101(11) . ?
C2_3 C3_3 1.5100(11) . ?
O1_4 C1_4 1.390(9) . ?
C1_4 C2_4 1.5102(11) . ?
C2_4 C4_4 1.5100(11) . ?
C2_4 C3_4 1.5101(11) . ?
O1_5 C1_5 1.426(9) . ?
C1_5 C2_5 1.5101(11) . ?
C2_5 C4_5 1.5102(11) . ?
C2_5 C3_5 1.5101(11) . ?
O1_6 C1_6 1.418(10) . ?
C1_6 C2_6 1.5100(11) . ?
C2_6 C4_6 1.5101(11) . ?
C2_6 C3_6 1.5101(12) . ?
O1_7 C1_7 1.410(9) . ?
C1_7 C2_7 1.5101(11) . ?
C2_7 C4_7 1.5101(11) . ?
C2_7 C3_7 1.5101(11) . ?
O1_8 C1_8 1.418(9) . ?
C1_8 C2_8 1.5101(11) . ?
C2_8 C4_8 1.5101(11) . ?
C2_8 C3_8 1.5100(11) . ?
O1_9 C1_9 1.420(9) . ?
C1_9 C2_9 1.5100(11) . ?
C2_9 C4_9 1.5101(11) . ?
C2_9 C3_9 1.5100(11) . ?
O1_10 C1_10 1.397(9) . ?
C1_10 C2_10 1.5100(11) . ?
C2_10 C4_10 1.5099(11) . ?
C2_10 C3_10 1.5101(11) . ?
O1_11 C1_11 1.401(9) . ?
C1_11 C2_11 1.5098(11) . ?
C1_11 C211_11 1.490(18) . ?
C2_11 C4_11 1.5100(11) . ?
C2_11 C3_11 1.5100(11) . ?
C311_11 C211_11 1.495(19) . ?
C211_11 C411_11 1.517(19) . ?
O1_12 C1_12 1.412(10) . ?
C1_12 C2_12 1.5101(11) . ?
C2_12 C4_12 1.5101(11) . ?
C2_12 C3_12 1.5101(11) . ?
O1_13 C1_13 1.404(9) . ?
C1_13 C2_13 1.5102(11) . ?
C2_13 C4_13 1.5100(11) . ?
C2_13 C3_13 1.5101(11) . ?
O1_14 C1_14 1.410(9) . ?
C1_14 C2_14 1.5101(11) . ?
C2_14 C4_14 1.5100(11) . ?
C2_14 C3_14 1.5100(11) . ?
O1_15 C1_15 1.407(8) . ?
C1_15 C2_15 1.5100(11) . ?
C2_15 C4_15 1.5102(11) . ?
C2_15 C3_15 1.5101(11) . ?
O1_16 C1_16 1.410(9) . ?
C1_16 C2_16 1.5101(11) . ?
C2_16 C4_16 1.5100(11) . ?
C2_16 C3_16 1.5101(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C80A Na1 Na2 58.3(3) . . ?
N14A Na1 Na2 122.4(2) . . ?
N14A Na1 C80A 120.1(3) . . ?
N14A Na1 C80C 89.2(3) . . ?
N16A Na1 Na2 106.5(2) . . ?
N16A Na1 C80A 48.7(3) . . ?
N16A Na1 N14A 89.7(2) . . ?
N16A Na1 N14C 77.0(2) . . ?
N16A Na1 C80C 162.4(4) . . ?
O11A Na1 Na2 40.4(3) . . ?
O11A Na1 C80A 18.1(4) . . ?
O11A Na1 N14A 122.5(3) . . ?
O11A Na1 N16A 66.1(3) . . ?
O11A Na1 N14C 100.1(3) . . ?
O11A Na1 C80C 100.0(5) . . ?
O11A Na1 N16C 146.5(4) . . ?
O11A Na1 O11C 80.9(4) . . ?
N14C Na1 Na2 112.2(2) . . ?
N14C Na1 C80A 89.8(3) . . ?
N14C Na1 N14A 125.3(3) . . ?
N14C Na1 C80C 117.5(3) . . ?
C80C Na1 Na2 59.9(4) . . ?
C80C Na1 C80A 118.0(5) . . ?
N16C Na1 Na2 106.2(3) . . ?
N16C Na1 C80A 163.0(4) . . ?
N16C Na1 N14A 72.8(2) . . ?
N16C Na1 N16A 147.3(4) . . ?
N16C Na1 N14C 90.5(3) . . ?
N16C Na1 C80C 47.8(5) . . ?
O11C Na1 Na2 40.6(3) . . ?
O11C Na1 C80A 98.8(4) . . ?
O11C Na1 N14A 102.6(3) . . ?
O11C Na1 N16A 146.2(3) . . ?
O11C Na1 N14C 117.8(3) . . ?
O11C Na1 C80C 19.4(4) . . ?
O11C Na1 N16C 66.2(4) . . ?
O1W Na2 Na1 124.3(3) . . ?
O1W Na2 C60C 112.9(4) . . ?
O1W Na2 O8C 92.2(4) . . ?
O1W Na2 Cl1 71.1(3) . . ?
O2W Na2 Na1 116.1(4) . . ?
O2W Na2 O1W 110.2(5) . . ?
O2W Na2 C60C 115.7(4) . . ?
O2W Na2 O8C 117.3(4) . . ?
O2W Na2 Cl1 66.7(3) . . ?
O11A Na2 Na1 38.4(3) . . ?
O11A Na2 O1W 85.9(4) . . ?
O11A Na2 O2W 141.5(4) . . ?
O11A Na2 C60C 87.0(4) . . ?
O11A Na2 O8C 95.9(3) . . ?
O11A Na2 O11C 77.1(4) . . ?
O11A Na2 Cl1 150.2(4) . . ?
C60C Na2 Na1 72.7(3) . . ?
C60C Na2 Cl1 85.1(4) . . ?
O8C Na2 Na1 92.8(3) . . ?
O8C Na2 C60C 23.2(3) . . ?
O8C Na2 Cl1 67.4(3) . . ?
O11C Na2 Na1 38.8(3) . . ?
O11C Na2 O1W 162.7(4) . . ?
O11C Na2 O2W 82.2(4) . . ?
O11C Na2 C60C 69.7(3) . . ?
O11C Na2 O8C 92.5(3) . . ?
O11C Na2 Cl1 126.0(3) . . ?
Cl1 Na2 Na1 156.6(2) . . ?
N3A C10A C8A 113.1(16) . . ?
O3A C10A C8A 120.6(16) . . ?
O3A C10A N3A 126.2(15) . . ?
N5A C20A C18A 118.2(13) . . ?
O4A C20A C18A 117.2(14) . . ?
O4A C20A N5A 124.6(12) . . ?
N7A C30A C28A 114.9(14) . . ?
O5A C30A C28A 120.0(14) . . ?
O5A C30A N7A 125.0(16) . . ?
N9A C40A C38A 113.3(12) . . ?
O6A C40A C38A 119.3(12) . . ?
O6A C40A N9A 127.4(11) . . ?
N11A C50A C48A 116.1(11) . . ?
O7A C50A C48A 116.4(12) . . ?
O7A C50A N11A 127.6(12) . . ?
N13A C60A C58A 118.6(14) . . ?
O8A C60A C58A 116.3(15) . . ?
O8A C60A N13A 125.1(18) . . ?
N15A C70A C68A 112.0(14) . . ?
O9A C70A C68A 119.7(12) . . ?
O9A C70A N15A 128.4(14) . . ?
C78A C80A Na1 87.4(7) . . ?
O10A C80A Na1 160.4(11) . . ?
O10A C80A C78A 111.5(15) . . ?
O11A C80A Na1 34.9(7) . . ?
O11A C80A C78A 121.8(13) . . ?
O11A C80A O10A 126.7(15) . . ?
O1A N1A C1A 126(2) . . ?
O1A N1A O2A 112(3) . . ?
O2A N1A C1A 123(2) . . ?
N2A C8A C10A 115.8(10) . . ?
C7A C8A C10A 124.2(10) . . ?
C7A C8A N2A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C8A C7A C6A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C5A C6A C7A 120.0 . . ?
O1_1 C6A C7A 122.0(8) . . ?
O1_1 C6A C5A 117.8(8) . . ?
C6A C5A C4A 120.0 . . ?
C9A C5A C6A 120.0 . . ?
C9A C5A C4A 120.0 . . ?
C5A C9A N2A 120.0 . . ?
C5A C9A C1A 120.0 . . ?
C1A C9A N2A 120.0 . . ?
C9A C1A N1A 119.3(11) . . ?
C2A C1A N1A 120.5(11) . . ?
C2A C1A C9A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C10A N3A H3AA 115.6 . . ?
C10A N3A C11A 128.8(11) . . ?
C11A N3A H3AA 115.6 . . ?
N4A C18A C20A 111.1(8) . . ?
C17A C18A C20A 128.5(8) . . ?
C17A C18A N4A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
O1_2 C16A C17A 119.6(6) . . ?
O1_2 C16A C15A 120.3(6) . . ?
C16A C15A C19A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C19A C15A C14A 120.0 . . ?
C15A C19A N4A 120.0 . . ?
C11A C19A N4A 120.0 . . ?
C11A C19A C15A 120.0 . . ?
C19A C11A N3A 111.8(6) . . ?
C19A C11A C12A 120.0 . . ?
C12A C11A N3A 127.4(6) . . ?
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 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C20A N5A H5A 115.9 . . ?
C20A N5A C21A 128.1(10) . . ?
C21A N5A H5A 115.9 . . ?
N6A C28A C30A 114.9(8) . . ?
N6A C28A C27A 120.0 . . ?
C27A C28A C30A 124.4(8) . . ?
C28A C27A H27A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
O1_3 C26A C27A 125.2(7) . . ?
O1_3 C26A C25A 114.5(7) . . ?
C26A C25A C29A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C29A C25A C24A 120.0 . . ?
C25A C29A N6A 120.0 . . ?
C21A C29A N6A 120.0 . . ?
C21A C29A C25A 120.0 . . ?
C29A C21A N5A 111.4(5) . . ?
C29A C21A C22A 120.0 . . ?
C22A C21A N5A 126.9(5) . . ?
C21A C22A H22A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C30A N7A H7AA 115.6 . . ?
C30A N7A C31A 128.8(11) . . ?
C31A N7A H7AA 115.6 . . ?
N8A C38A C40A 116.8(8) . . ?
N8A C38A C37A 120.0 . . ?
C37A C38A C40A 122.9(7) . . ?
C38A C37A H37A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
O1_4 C36A C37A 119.8(6) . . ?
O1_4 C36A C35A 120.2(6) . . ?
C36A C35A C39A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C39A C35A C34A 120.0 . . ?
C35A C39A N8A 120.0 . . ?
C35A C39A C31A 120.0 . . ?
C31A C39A N8A 120.0 . . ?
C39A C31A N7A 112.0(6) . . ?
C32A C31A N7A 126.8(6) . . ?
C32A C31A C39A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C40A N9A H9A 117.0 . . ?
C40A N9A C41A 126.0(9) . . ?
C41A N9A H9A 117.0 . . ?
N10A C48A C50A 116.4(7) . . ?
N10A C48A C47A 120.0 . . ?
C47A C48A C50A 123.5(7) . . ?
C48A C47A H47A 120.0 . . ?
C46A C47A C48A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C47A C46A C45A 120.0 . . ?
C47A C46A O1_5 122.3(5) . . ?
C45A C46A O1_5 117.6(5) . . ?
C46A C45A C44A 120.0 . . ?
C49A C45A C46A 120.0 . . ?
C49A C45A C44A 120.0 . . ?
C45A C49A N10A 120.0 . . ?
C41A C49A N10A 120.0 . . ?
C41A C49A C45A 120.0 . . ?
C49A C41A N9A 114.9(5) . . ?
C49A C41A C42A 120.0 . . ?
C42A C41A N9A 124.9(5) . . ?
C41A C42A H42A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C42A C43A C44A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C43A C44A C45A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C50A N11A H11A 116.5 . . ?
C50A N11A C51A 127.0(11) . . ?
C51A N11A H11A 116.5 . . ?
N12A C58A C60A 113.8(8) . . ?
C57A C58A C60A 125.5(8) . . ?
C57A C58A N12A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C58A C57A C56A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C57A C56A O1_6 118.5(7) . . ?
C55A C56A C57A 120.0 . . ?
C55A C56A O1_6 121.4(7) . . ?
C56A C55A C59A 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C59A C55A C54A 120.0 . . ?
C55A C59A N12A 120.0 . . ?
C51A C59A N12A 120.0 . . ?
C51A C59A C55A 120.0 . . ?
C59A C51A N11A 115.3(6) . . ?
C59A C51A C52A 120.0 . . ?
C52A C51A N11A 124.1(6) . . ?
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 . . ?
C55A C54A H54A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C60A N13A H13B 114.8 . . ?
C60A N13A C61A 130.5(12) . . ?
C61A N13A H13B 114.8 . . ?
C68A N14A Na1 115.3(3) . . ?
C69A N14A Na1 103.2(2) . . ?
N14A C68A C70A 117.5(8) . . ?
C67A C68A C70A 122.4(8) . . ?
C67A C68A N14A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C66A C67A C68A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C67A C66A C65A 120.0 . . ?
O1_7 C66A C67A 122.4(7) . . ?
O1_7 C66A C65A 117.2(7) . . ?
C66A C65A C69A 120.0 . . ?
C66A C65A C64A 120.0 . . ?
C69A C65A C64A 120.0 . . ?
C65A C69A N14A 120.0 . . ?
C61A C69A N14A 120.0 . . ?
C61A C69A C65A 120.0 . . ?
N13A C61A C69A 112.9(6) . . ?
N13A C61A C62A 125.3(6) . . ?
C62A C61A C69A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C61A C62A C63A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C64A C63A C62A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C63A C64A C65A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C70A N15A H15A 115.6 . . ?
C70A N15A C71A 128.7(11) . . ?
C71A N15A H15A 115.6 . . ?
C78A N16A Na1 105.0(2) . . ?
C79A N16A Na1 130.4(2) . . ?
N16A C78A C80A 116.2(8) . . ?
N16A C78A C77A 120.0 . . ?
C77A C78A C80A 123.6(8) . . ?
C78A C77A H77A 120.0 . . ?
C76A C77A C78A 120.0 . . ?
C76A C77A H77A 120.0 . . ?
C77A C76A C75A 120.0 . . ?
C77A C76A O1_8 121.1(5) . . ?
C75A C76A O1_8 118.8(5) . . ?
C76A C75A C74A 120.0 . . ?
C79A C75A C76A 120.0 . . ?
C79A C75A C74A 120.0 . . ?
C75A C79A N16A 120.0 . . ?
C71A C79A N16A 120.0 . . ?
C71A C79A C75A 120.0 . . ?
C79A C71A N15A 114.2(5) . . ?
C79A C71A C72A 120.0 . . ?
C72A C71A N15A 125.1(5) . . ?
C71A C72A H72A 120.0 . . ?
C73A C72A C71A 120.0 . . ?
C73A C72A H72A 120.0 . . ?
C72A C73A H73A 120.0 . . ?
C72A C73A C74A 120.0 . . ?
C74A C73A H73A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C73A C74A C75A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
Na1 O11A Na2 101.1(5) . . ?
C80A O11A Na1 127.0(10) . . ?
C80A O11A Na2 130.7(9) . . ?
C2C C1C C9C 120.0 . . ?
C2C C1C N1C 118.8(9) . . ?
C9C C1C N1C 121.0(8) . . ?
C1C C2C H2C 120.0 . . ?
C3C C2C C1C 120.0 . . ?
C3C C2C H2C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C4C C3C C2C 120.0 . . ?
C4C C3C H3C 120.0 . . ?
C3C C4C H4C 120.0 . . ?
C3C C4C C5C 120.0 . . ?
C5C C4C H4C 120.0 . . ?
C9C C5C C4C 120.0 . . ?
C5C C9C C1C 120.0 . . ?
C5C C9C N2C 120.0 . . ?
N2C C9C C1C 120.0 . . ?
C8C N2C C9C 120.0 . . ?
N2C C8C C7C 120.0 . . ?
N2C C8C C10C 114.5(11) . . ?
C7C C8C C10C 125.4(11) . . ?
C8C C7C H7C 120.0 . . ?
C6C C7C C8C 120.0 . . ?
C6C C7C H7C 120.0 . . ?
C7C C6C C5C 120.0 . . ?
O1_9 C6C C5C 118.0(8) . . ?
O1_9 C6C C7C 122.0(8) . . ?
N3C C10C C8C 122.7(16) . . ?
O3C C10C C8C 114.6(19) . . ?
O3C C10C N3C 122.6(19) . . ?
C12C C11C C19C 120.0 . . ?
C12C C11C N3C 124.1(7) . . ?
C19C C11C N3C 115.8(7) . . ?
C11C C12C H12C 120.0 . . ?
C11C C12C C13C 120.0 . . ?
C13C C12C H12C 120.0 . . ?
C12C C13C H13C 120.0 . . ?
C14C C13C C12C 120.0 . . ?
C14C C13C H13C 120.0 . . ?
C13C C14C H14C 120.0 . . ?
C15C C14C C13C 120.0 . . ?
C15C C14C H14C 120.0 . . ?
C19C C15C C14C 120.0 . . ?
C15C C19C C11C 120.0 . . ?
N4C C19C C11C 120.0 . . ?
N4C C19C C15C 120.0 . . ?
C19C N4C C18C 120.0 . . ?
N4C C18C C20C 117.1(9) . . ?
C17C C18C N4C 120.0 . . ?
C17C C18C C20C 122.8(9) . . ?
C18C C17C H17C 120.0 . . ?
C18C C17C C16C 120.0 . . ?
C16C C17C H17C 120.0 . . ?
C15C C16C O1_10 120.6(6) . . ?
C17C C16C C15C 120.0 . . ?
C17C C16C O1_10 119.3(6) . . ?
N5C C20C C18C 112.4(14) . . ?
O4C C20C C18C 119.4(14) . . ?
O4C C20C N5C 128.2(14) . . ?
C22C C21C C29C 120.0 . . ?
C22C C21C N5C 126.1(6) . . ?
C29C C21C N5C 112.2(6) . . ?
C21C C22C H22C 120.0 . . ?
C21C C22C C23C 120.0 . . ?
C23C C22C H22C 120.0 . . ?
C22C C23C H23C 120.0 . . ?
C24C C23C C22C 120.0 . . ?
C24C C23C H23C 120.0 . . ?
C23C C24C H24C 120.0 . . ?
C23C C24C C25C 120.0 . . ?
C25C C24C H24C 120.0 . . ?
C24C C25C C29C 120.0 . . ?
C25C C29C C21C 120.0 . . ?
N6C C29C C21C 120.0 . . ?
N6C C29C C25C 120.0 . . ?
C27C N6C C29C 120.0 . . ?
N6C C27C C26C 120.0 . . ?
N6C C27C C30C 118.2(10) . . ?
C26C C27C C30C 121.2(10) . . ?
C27C C26C H26C 120.0 . . ?
C27C C26C C0AA 120.0 . . ?
C0AA C26C H26C 120.0 . . ?
C26C C0AA C25C 120.0 . . ?
O1_11 C0AA C25C 118.3(6) . . ?
O1_11 C0AA C26C 121.5(6) . . ?
N7C C30C C27C 110.4(16) . . ?
O5C C30C C27C 120.3(16) . . ?
O5C C30C N7C 129.1(15) . . ?
C32C C31C C39C 120.0 . . ?
C32C C31C N7C 125.3(7) . . ?
C39C C31C N7C 114.0(7) . . ?
C31C C32C H32C 120.0 . . ?
C33C C32C C31C 120.0 . . ?
C33C C32C H32C 120.0 . . ?
C32C C33C H33C 120.0 . . ?
C32C C33C C34C 120.0 . . ?
C34C C33C H33C 120.0 . . ?
C33C C34C H34C 120.0 . . ?
C35C C34C C33C 120.0 . . ?
C35C C34C H34C 120.0 . . ?
C39C C35C C34C 120.0 . . ?
C35C C39C C31C 120.0 . . ?
N8C C39C C31C 120.0 . . ?
N8C C39C C35C 120.0 . . ?
C39C N8C C38C 120.0 . . ?
N8C C38C C40C 116.6(9) . . ?
C37C C38C N8C 120.0 . . ?
C37C C38C C40C 122.8(9) . . ?
C38C C37C H37C 120.0 . . ?
C38C C37C C36C 120.0 . . ?
C36C C37C H37C 120.0 . . ?
C37C C36C C35C 120.0 . . ?
O1_12 C36C C35C 120.6(9) . . ?
O1_12 C36C C37C 119.1(9) . . ?
N9C C40C C38C 114.9(15) . . ?
O6C C40C C38C 122.2(14) . . ?
O6C C40C N9C 122.9(17) . . ?
C42C C41C C49C 120.0 . . ?
C42C C41C N9C 125.0(7) . . ?
C49C C41C N9C 114.4(7) . . ?
C41C C42C H42C 120.0 . . ?
C43C C42C C41C 120.0 . . ?
C43C C42C H42C 120.0 . . ?
C42C C43C H43C 120.0 . . ?
C42C C43C C44C 120.0 . . ?
C44C C43C H43C 120.0 . . ?
C43C C44C H44C 120.0 . . ?
C45C C44C C43C 120.0 . . ?
C45C C44C H44C 120.0 . . ?
C44C C45C C49C 120.0 . . ?
C45C C49C C41C 120.0 . . ?
N10C C49C C41C 120.0 . . ?
N10C C49C C45C 120.0 . . ?
C49C N10C C48C 120.0 . . ?
N10C C48C C50C 119.1(10) . . ?
C47C C48C N10C 120.0 . . ?
C47C C48C C50C 120.5(10) . . ?
C48C C47C H47C 120.0 . . ?
C46C C47C C48C 120.0 . . ?
C46C C47C H47C 120.0 . . ?
C45C C46C O1_13 118.0(8) . . ?
C47C C46C C45C 120.0 . . ?
C47C C46C O1_13 121.9(8) . . ?
N11C C50C C48C 110.7(14) . . ?
O7C C50C C48C 122.9(14) . . ?
O7C C50C N11C 126.4(14) . . ?
C52C C51C C59C 120.0 . . ?
N11C C51C C52C 125.8(6) . . ?
N11C C51C C59C 113.9(6) . . ?
C51C C52C H52C 120.0 . . ?
C51C C52C C53C 120.0 . . ?
C53C C52C H52C 120.0 . . ?
C52C C53C H53C 120.0 . . ?
C52C C53C C54C 120.0 . . ?
C54C C53C H53C 120.0 . . ?
C53C C54C H54C 120.0 . . ?
C53C C54C C55C 120.0 . . ?
C55C C54C H54C 120.0 . . ?
C59C C55C C54C 120.0 . . ?
C55C C59C C51C 120.0 . . ?
C55C C59C N12C 120.0 . . ?
N12C C59C C51C 120.0 . . ?
C58C N12C C59C 120.0 . . ?
N12C C58C C60C 116.5(8) . . ?
C57C C58C N12C 120.0 . . ?
C57C C58C C60C 122.6(8) . . ?
C58C C57C H57C 120.0 . . ?
C58C C57C C56C 120.0 . . ?
C56C C57C H57C 120.0 . . ?
C55C C56C O1_14 118.0(5) . . ?
C57C C56C C55C 120.0 . . ?
C57C C56C O1_14 121.7(5) . . ?
C58C C60C Na2 104.9(6) . . ?
N13C C60C Na2 106.1(7) . . ?
N13C C60C C58C 116.1(12) . . ?
O8C C60C Na2 57.8(6) . . ?
O8C C60C C58C 121.4(14) . . ?
O8C C60C N13C 122.4(12) . . ?
C62C C61C C69C 120.0 . . ?
C62C C61C N13C 123.5(6) . . ?
C69C C61C N13C 115.3(6) . . ?
C61C C62C H62C 120.0 . . ?
C61C C62C C63C 120.0 . . ?
C63C C62C H62C 120.0 . . ?
C62C C63C H63C 120.0 . . ?
C64C C63C C62C 120.0 . . ?
C64C C63C H63C 120.0 . . ?
C63C C64C H64C 120.0 . . ?
C65C C64C C63C 120.0 . . ?
C65C C64C H64C 120.0 . . ?
C69C C65C C64C 120.0 . . ?
C65C C69C C61C 120.0 . . ?
N14C C69C C61C 120.0 . . ?
N14C C69C C65C 120.0 . . ?
C69C N14C Na1 100.2(2) . . ?
C69C N14C C68C 120.0 . . ?
C68C N14C Na1 111.7(3) . . ?
N14C C68C C70C 117.3(9) . . ?
C67C C68C N14C 120.0 . . ?
C67C C68C C70C 122.4(9) . . ?
C68C C67C H67C 120.0 . . ?
C66C C67C C68C 120.0 . . ?
C66C C67C H67C 120.0 . . ?
C65C C66C O1_15 121.6(7) . . ?
C67C C66C C65C 120.0 . . ?
C67C C66C O1_15 118.0(7) . . ?
N15C C70C C68C 109.3(14) . . ?
O9C C70C C68C 123.4(13) . . ?
O9C C70C N15C 127.1(16) . . ?
C72C C71C C79C 120.7(13) . . ?
C72C C71C N15C 126.0(13) . . ?
N15C C71C C79C 113.1(13) . . ?
C71C C72C H72C 119.6 . . ?
C71C C72C C73C 120.7(14) . . ?
C73C C72C H72C 119.6 . . ?
C72C C73C H73C 119.7 . . ?
C74C C73C C72C 120.5(15) . . ?
C74C C73C H73C 119.7 . . ?
C73C C74C H74C 119.1 . . ?
C73C C74C C75C 121.9(15) . . ?
C75C C74C H74C 119.1 . . ?
C74C C75C C79C 117.9(15) . . ?
C76C C75C C74C 126.1(15) . . ?
C76C C75C C79C 115.9(14) . . ?
C77C C76C C75C 121.3(13) . . ?
C77C C76C O1_16 122.9(16) . . ?
O1_16 C76C C75C 115.7(16) . . ?
C76C C77C H77C 120.4 . . ?
C76C C77C C78C 119.1(15) . . ?
C78C C77C H77C 120.4 . . ?
C77C C78C C80C 121.2(17) . . ?
N16C C78C C77C 124.0(14) . . ?
N16C C78C C80C 114.7(16) . . ?
C71C C79C C75C 118.1(15) . . ?
N16C C79C C71C 118.8(12) . . ?
N16C C79C C75C 123.1(13) . . ?
C78C C80C Na1 85.5(10) . . ?
O10C C80C Na1 156.3(13) . . ?
O10C C80C C78C 114.6(17) . . ?
O11C C80C Na1 37.4(7) . . ?
O11C C80C C78C 122.2(14) . . ?
O11C C80C O10C 123.1(18) . . ?
O1C N1C C1C 113.4(16) . . ?
O2C N1C C1C 124.5(14) . . ?
O2C N1C O1C 122(2) . . ?
C10C N3C C11C 131.0(13) . . ?
C10C N3C H3CA 114.5 . . ?
C11C N3C H3CA 114.5 . . ?
C20C N5C C21C 126.7(11) . . ?
C20C N5C H5C 116.6 . . ?
C21C N5C H5C 116.6 . . ?
C30C N7C H7CA 117.0 . . ?
C31C N7C C30C 125.9(12) . . ?
C31C N7C H7CA 117.0 . . ?
C40C N9C C41C 124.7(12) . . ?
C40C N9C H9C 117.7 . . ?
C41C N9C H9C 117.7 . . ?
C50C N11C H11C 115.6 . . ?
C51C N11C C50C 128.9(10) . . ?
C51C N11C H11C 115.6 . . ?
C60C N13C C61C 130.6(10) . . ?
C60C N13C H13D 114.7 . . ?
C61C N13C H13D 114.7 . . ?
C70C N15C H15C 115.2 . . ?
C71C N15C C70C 129.7(12) . . ?
C71C N15C H15C 115.2 . . ?
C78C N16C Na1 108.5(10) . . ?
C78C N16C C79C 116.3(12) . . ?
C79C N16C Na1 130.9(9) . . ?
C60C O8C Na2 99.0(7) . . ?
Na1 O11C Na2 100.6(5) . . ?
C80C O11C Na1 123.1(10) . . ?
C80C O11C Na2 135.8(11) . . ?
C1R Cl1 Na2 112.8(13) . . ?
Cl1 C1R Cl2 111.2(15) . . ?
Cl1 C1R Cl3 125(3) . . ?
Cl3 C1R Cl2 109.1(17) . . ?
Cl11 C4R Cl10 111.3(10) . . ?
Cl12 C4R Cl10 106.9(10) . . ?
Cl12 C4R Cl11 114.7(11) . . ?
Cl5 C2R Cl4 102.8(14) . . ?
Cl5 C2R Cl6 112.9(14) . . ?
Cl6 C2R Cl4 108.9(14) . . ?
Cl14 C5R Cl13 112.5(19) . . ?
Cl14 C5R Cl15 104.4(18) . . ?
Cl15 C5R Cl13 115.3(18) . . ?
C6A O1_1 C1_1 116.5(12) . . ?
O1_1 C1_1 C2_1 107.8(14) . . ?
C4_1 C2_1 C1_1 104.3(18) . . ?
C3_1 C2_1 C1_1 114.1(16) . . ?
C3_1 C2_1 C4_1 111.3(12) . . ?
C16A O1_2 C1_2 123.1(10) . . ?
O1_2 C1_2 C2_2 112.6(11) . . ?
C4_2 C2_2 C1_2 109.7(13) . . ?
C4_2 C2_2 C3_2 111.5(10) . . ?
C3_2 C2_2 C1_2 107.5(11) . . ?
C26A O1_3 C1_3 120.3(11) . . ?
O1_3 C1_3 C2_3 106.8(12) . . ?
C4_3 C2_3 C1_3 117.9(15) . . ?
C4_3 C2_3 C3_3 111.2(11) . . ?
C3_3 C2_3 C1_3 106.5(14) . . ?
C36A O1_4 C1_4 121.8(9) . . ?
O1_4 C1_4 C2_4 107.8(10) . . ?
C4_4 C2_4 C1_4 107.7(12) . . ?
C4_4 C2_4 C3_4 110.5(10) . . ?
C3_4 C2_4 C1_4 112.8(14) . . ?
C46A O1_5 C1_5 119.7(9) . . ?
O1_5 C1_5 C2_5 107.1(10) . . ?
C4_5 C2_5 C1_5 109.4(14) . . ?
C3_5 C2_5 C1_5 109.0(13) . . ?
C3_5 C2_5 C4_5 109.0(11) . . ?
C56A O1_6 C1_6 119.2(12) . . ?
O1_6 C1_6 C2_6 110.6(16) . . ?
C1_6 C2_6 C3_6 92(2) . . ?
C4_6 C2_6 C1_6 110(2) . . ?
C4_6 C2_6 C3_6 111.6(13) . . ?
C66A O1_7 C1_7 120.5(10) . . ?
O1_7 C1_7 C2_7 106.1(12) . . ?
C4_7 C2_7 C1_7 113.5(15) . . ?
C4_7 C2_7 C3_7 112.0(11) . . ?
C3_7 C2_7 C1_7 109.5(16) . . ?
C76A O1_8 C1_8 118.4(9) . . ?
O1_8 C1_8 C2_8 107.4(12) . . ?
C1_8 C2_8 C4_8 115.1(14) . . ?
C1_8 C2_8 C3_8 112.0(13) . . ?
C4_8 C2_8 C3_8 110.9(10) . . ?
C6C O1_9 C1_9 117.5(11) . . ?
O1_9 C1_9 C2_9 104.2(11) . . ?
C4_9 C2_9 C1_9 111.4(14) . . ?
C3_9 C2_9 C1_9 111.8(16) . . ?
C3_9 C2_9 C4_9 110.0(11) . . ?
C16C O1_10 C1_10 124.2(9) . . ?
O1_10 C1_10 C2_10 109.6(11) . . ?
C1_10 C2_10 C4_10 108.5(13) . . ?
C1_10 C2_10 C3_10 106.2(15) . . ?
C3_10 C2_10 C4_10 113.1(11) . . ?
C0AA O1_11 C1_11 120.4(10) . . ?
O1_11 C1_11 C2_11 119.2(11) . . ?
O1_11 C1_11 C211_11 112.9(16) . . ?
C1_11 C2_11 C3_11 108.5(13) . . ?
C4_11 C2_11 C1_11 109.2(13) . . ?
C4_11 C2_11 C3_11 112.5(11) . . ?
C1_11 C211_11 C311_11 110(2) . . ?
C1_11 C211_11 C411_11 127(3) . . ?
C311_11 C211_11 C411_11 112.4(17) . . ?
C36C O1_12 C1_12 119.1(15) . . ?
O1_12 C1_12 C2_12 107.4(17) . . ?
C4_12 C2_12 C1_12 105.8(18) . . ?
C3_12 C2_12 C1_12 90.2(18) . . ?
C3_12 C2_12 C4_12 110.9(11) . . ?
C1_13 O1_13 C46C 120.0(12) . . ?
O1_13 C1_13 C2_13 113.2(14) . . ?
C1_13 C2_13 C4_13 106.4(15) . . ?
C1_13 C2_13 C3_13 112.9(14) . . ?
C4_13 C2_13 C3_13 107.6(10) . . ?
C56C O1_14 C1_14 115.9(8) . . ?
O1_14 C1_14 C2_14 108.4(11) . . ?
C1_14 C2_14 C4_14 108.4(15) . . ?
C3_14 C2_14 C1_14 110.8(15) . . ?
C3_14 C2_14 C4_14 112.1(11) . . ?
C66C O1_15 C1_15 121.3(9) . . ?
O1_15 C1_15 C2_15 107.0(10) . . ?
C4_15 C2_15 C1_15 115.8(13) . . ?
C4_15 C2_15 C3_15 111.8(11) . . ?
C3_15 C2_15 C1_15 109.9(14) . . ?
C76C O1_16 C1_16 115.5(13) . . ?
O1_16 C1_16 C2_16 109.8(15) . . ?
C1_16 C2_16 C4_16 101(2) . . ?
C1_16 C2_16 C3_16 109(2) . . ?
C3_16 C2_16 C4_16 109.9(13) . . ?

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
Na1 C80A C78A N16A -14.8(4) . . . . ?
Na1 C80A C78A C77A 160.8(3) . . . . ?
Na1 C80A O11A Na2 -165.3(13) . . . . ?
Na1 N14A C68A C70A 52.5(6) . . . . ?
Na1 N14A C68A C67A -124.4(3) . . . . ?
Na1 N14A C69A C65A 130.0(3) . . . . ?
Na1 N14A C69A C61A -50.0(3) . . . . ?
Na1 N16A C78A C80A 17.4(5) . . . . ?
Na1 N16A C78A C77A -158.4(3) . . . . ?
Na1 N16A C79A C75A 152.2(4) . . . . ?
Na1 N16A C79A C71A -27.8(4) . . . . ?
Na1 N14C C68C C67C -116.8(3) . . . . ?
Na1 N14C C68C C70C 57.0(6) . . . . ?
Na1 C80C O11C Na2 -170.4(13) . . . . ?
Na2 C60C N13C C61C -68.3(10) . . . . ?
Na2 Cl1 C1R Cl2 -63.6(12) . . . . ?
Na2 Cl1 C1R Cl3 162.2(13) . . . . ?
C10A C8A C7A C6A -179.0(7) . . . . ?
C10A N3A C11A C19A 179.6(8) . . . . ?
C10A N3A C11A C12A -10.5(12) . . . . ?
C20A C18A C17A C16A -171.7(7) . . . . ?
C20A N5A C21A C29A -169.4(9) . . . . ?
C20A N5A C21A C22A -4.2(13) . . . . ?
C30A C28A C27A C26A -169.9(6) . . . . ?
C30A N7A C31A C39A -176.5(8) . . . . ?
C30A N7A C31A C32A -9.3(12) . . . . ?
C40A C38A C37A C36A -174.1(6) . . . . ?
C40A N9A C41A C49A 178.1(7) . . . . ?
C40A N9A C41A C42A -6.8(10) . . . . ?
C50A C48A C47A C46A -178.2(6) . . . . ?
C50A N11A C51A C59A 174.3(8) . . . . ?
C50A N11A C51A C52A -14.2(11) . . . . ?
C60A C58A C57A C56A -169.8(8) . . . . ?
C60A N13A C61A C69A 177.9(9) . . . . ?
C60A N13A C61A C62A -17.7(13) . . . . ?
C70A C68A C67A C66A -176.7(7) . . . . ?
C70A N15A C71A C79A -179.9(9) . . . . ?
C70A N15A C71A C72A -9.6(12) . . . . ?
C80A C78A C77A C76A -175.5(7) . . . . ?
N1A C1A C2A C3A -174.7(13) . . . . ?
N2A C8A C7A C6A 0.0 . . . . ?
N2A C9A C1A N1A -5.3(13) . . . . ?
N2A C9A C1A C2A 180.0 . . . . ?
C8A C10A N3A C11A 178.0(8) . . . . ?
C8A N2A C9A C5A 0.0 . . . . ?
C8A N2A C9A C1A 180.0 . . . . ?
C8A C7A C6A C5A 0.0 . . . . ?
C8A C7A C6A O1_1 175.1(8) . . . . ?
C7A C6A C5A C9A 0.0 . . . . ?
C7A C6A C5A C4A 180.0 . . . . ?
C7A C6A O1_1 C1_1 -0.4(15) . . . . ?
C6A C5A C9A N2A 0.0 . . . . ?
C6A C5A C9A C1A 180.0 . . . . ?
C6A C5A C4A C3A 180.0 . . . . ?
C6A O1_1 C1_1 C2_1 -179.2(13) . . . . ?
C5A C6A O1_1 C1_1 174.8(11) . . . . ?
C5A C9A C1A N1A 174.7(13) . . . . ?
C5A C9A C1A C2A 0.0 . . . . ?
C9A N2A C8A C10A 179.0(7) . . . . ?
C9A N2A C8A C7A 0.0 . . . . ?
C9A C5A C4A C3A 0.0 . . . . ?
C9A C1A C2A C3A 0.0 . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C4A C5A C9A N2A 180.0 . . . . ?
C4A C5A C9A C1A 0.0 . . . . ?
N3A C10A C8A N2A -23.2(10) . . . . ?
N3A C10A C8A C7A 155.8(7) . . . . ?
N3A C11A C12A C13A -169.1(6) . . . . ?
N4A C18A C17A C16A 0.0 . . . . ?
N4A C19A C11A N3A -9.3(5) . . . . ?
N4A C19A C11A C12A 180.0 . . . . ?
C18A C20A N5A C21A 175.3(8) . . . . ?
C18A N4A C19A C15A 0.0 . . . . ?
C18A N4A C19A C11A 180.0 . . . . ?
C18A C17A C16A C15A 0.0 . . . . ?
C18A C17A C16A O1_2 -178.0(7) . . . . ?
C17A C16A C15A C19A 0.0 . . . . ?
C17A C16A C15A C14A 180.0 . . . . ?
C17A C16A O1_2 C1_2 4.1(15) . . . . ?
C16A C15A C19A N4A 0.0 . . . . ?
C16A C15A C19A C11A 180.0 . . . . ?
C16A C15A C14A C13A 180.0 . . . . ?
C16A O1_2 C1_2 C2_2 176.2(11) . . . . ?
C15A C16A O1_2 C1_2 -173.9(11) . . . . ?
C15A C19A C11A N3A 170.7(5) . . . . ?
C15A C19A C11A C12A 0.0 . . . . ?
C19A N4A C18A C20A 173.1(6) . . . . ?
C19A N4A C18A C17A 0.0 . . . . ?
C19A C15A C14A C13A 0.0 . . . . ?
C19A C11A C12A C13A 0.0 . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C14A C15A C19A N4A 180.0 . . . . ?
C14A C15A C19A C11A 0.0 . . . . ?
N5A C20A C18A N4A -17.0(11) . . . . ?
N5A C20A C18A C17A 155.3(8) . . . . ?
N5A C21A C22A C23A -164.1(7) . . . . ?
N6A C28A C27A C26A 0.0 . . . . ?
N6A C29A C21A N5A -13.6(6) . . . . ?
N6A C29A C21A C22A 180.0 . . . . ?
C28A C30A N7A C31A 174.5(7) . . . . ?
C28A N6A C29A C25A 0.0 . . . . ?
C28A N6A C29A C21A 180.0 . . . . ?
C28A C27A C26A C25A 0.0 . . . . ?
C28A C27A C26A O1_3 -172.5(8) . . . . ?
C27A C26A C25A C29A 0.0 . . . . ?
C27A C26A C25A C24A 180.0 . . . . ?
C27A C26A O1_3 C1_3 -0.2(15) . . . . ?
C26A C25A C29A N6A 0.0 . . . . ?
C26A C25A C29A C21A 180.0 . . . . ?
C26A C25A C24A C23A 180.0 . . . . ?
C26A O1_3 C1_3 C2_3 167.7(11) . . . . ?
C25A C26A O1_3 C1_3 -173.1(10) . . . . ?
C25A C29A C21A N5A 166.4(6) . . . . ?
C25A C29A C21A C22A 0.0 . . . . ?
C29A N6A C28A C30A 170.8(6) . . . . ?
C29A N6A C28A C27A 0.0 . . . . ?
C29A C25A C24A C23A 0.0 . . . . ?
C29A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C24A C25A C29A N6A 180.0 . . . . ?
C24A C25A C29A C21A 0.0 . . . . ?
N7A C30A C28A N6A -6.0(10) . . . . ?
N7A C30A C28A C27A 164.3(6) . . . . ?
N7A C31A C32A C33A -166.3(7) . . . . ?
N8A C38A C37A C36A 0.0 . . . . ?
N8A C39A C31A N7A -11.8(6) . . . . ?
N8A C39A C31A C32A 180.0 . . . . ?
C38A C40A N9A C41A 175.8(7) . . . . ?
C38A N8A C39A C35A 0.0 . . . . ?
C38A N8A C39A C31A 180.0 . . . . ?
C38A C37A C36A C35A 0.0 . . . . ?
C38A C37A C36A O1_4 -177.1(7) . . . . ?
C37A C36A C35A C39A 0.0 . . . . ?
C37A C36A C35A C34A 180.0 . . . . ?
C37A C36A O1_4 C1_4 -2.3(12) . . . . ?
C36A C35A C39A N8A 0.0 . . . . ?
C36A C35A C39A C31A 180.0 . . . . ?
C36A C35A C34A C33A 180.0 . . . . ?
C36A O1_4 C1_4 C2_4 177.5(10) . . . . ?
C35A C36A O1_4 C1_4 -179.4(9) . . . . ?
C35A C39A C31A N7A 168.2(6) . . . . ?
C35A C39A C31A C32A 0.0 . . . . ?
C39A N8A C38A C40A 174.5(6) . . . . ?
C39A N8A C38A C37A 0.0 . . . . ?
C39A C35A C34A C33A 0.0 . . . . ?
C39A C31A C32A C33A 0.0 . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C34A C35A C39A N8A 180.0 . . . . ?
C34A C35A C39A C31A 0.0 . . . . ?
N9A C40A C38A N8A -10.9(9) . . . . ?
N9A C40A C38A C37A 163.4(6) . . . . ?
N9A C41A C42A C43A -174.9(6) . . . . ?
N10A C48A C47A C46A 0.0 . . . . ?
N10A C49A C41A N9A -4.6(5) . . . . ?
N10A C49A C41A C42A 180.0 . . . . ?
C48A C50A N11A C51A -179.8(7) . . . . ?
C48A N10A C49A C45A 0.0 . . . . ?
C48A N10A C49A C41A 180.0 . . . . ?
C48A C47A C46A C45A 0.0 . . . . ?
C48A C47A C46A O1_5 177.1(7) . . . . ?
C47A C46A C45A C49A 0.0 . . . . ?
C47A C46A C45A C44A 180.0 . . . . ?
C47A C46A O1_5 C1_5 -3.6(13) . . . . ?
C46A C45A C49A N10A 0.0 . . . . ?
C46A C45A C49A C41A 180.0 . . . . ?
C46A C45A C44A C43A 180.0 . . . . ?
C46A O1_5 C1_5 C2_5 -176.2(10) . . . . ?
C45A C46A O1_5 C1_5 173.5(9) . . . . ?
C45A C49A C41A N9A 175.4(5) . . . . ?
C45A C49A C41A C42A 0.0 . . . . ?
C49A N10A C48A C50A 178.3(6) . . . . ?
C49A N10A C48A C47A 0.0 . . . . ?
C49A C45A C44A C43A 0.0 . . . . ?
C49A C41A C42A C43A 0.0 . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
C42A C43A C44A C45A 0.0 . . . . ?
C44A C45A C49A N10A 180.0 . . . . ?
C44A C45A C49A C41A 0.0 . . . . ?
N11A C50A C48A N10A -13.2(10) . . . . ?
N11A C50A C48A C47A 165.1(6) . . . . ?
N11A C51A C52A C53A -171.1(6) . . . . ?
N12A C58A C57A C56A 0.0 . . . . ?
N12A C59A C51A N11A -8.1(6) . . . . ?
N12A C59A C51A C52A 180.0 . . . . ?
C58A C60A N13A C61A 172.2(8) . . . . ?
C58A N12A C59A C55A 0.0 . . . . ?
C58A N12A C59A C51A 180.0 . . . . ?
C58A C57A C56A C55A 0.0 . . . . ?
C58A C57A C56A O1_6 -175.8(8) . . . . ?
C57A C56A C55A C59A 0.0 . . . . ?
C57A C56A C55A C54A 180.0 . . . . ?
C57A C56A O1_6 C1_6 -1.9(17) . . . . ?
C56A C55A C59A N12A 0.0 . . . . ?
C56A C55A C59A C51A 180.0 . . . . ?
C56A C55A C54A C53A 180.0 . . . . ?
C56A O1_6 C1_6 C2_6 -174.4(14) . . . . ?
C55A C56A O1_6 C1_6 -177.6(13) . . . . ?
C55A C59A C51A N11A 171.9(6) . . . . ?
C55A C59A C51A C52A 0.0 . . . . ?
C59A N12A C58A C60A 170.9(7) . . . . ?
C59A N12A C58A C57A 0.0 . . . . ?
C59A C55A C54A C53A 0.0 . . . . ?
C59A C51A C52A C53A 0.0 . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C54A C55A C59A N12A 180.0 . . . . ?
C54A C55A C59A C51A 0.0 . . . . ?
N13A C60A C58A N12A -5.1(12) . . . . ?
N13A C60A C58A C57A 165.2(7) . . . . ?
N13A C61A C62A C63A -163.4(7) . . . . ?
N14A C68A C67A C66A 0.0 . . . . ?
N14A C69A C61A N13A -14.6(6) . . . . ?
N14A C69A C61A C62A 180.0 . . . . ?
C68A C70A N15A C71A 174.3(7) . . . . ?
C68A N14A C69A C65A 0.0 . . . . ?
C68A N14A C69A C61A 180.0 . . . . ?
C68A C67A C66A C65A 0.0 . . . . ?
C68A C67A C66A O1_7 -172.6(7) . . . . ?
C67A C66A C65A C69A 0.0 . . . . ?
C67A C66A C65A C64A 180.0 . . . . ?
C67A C66A O1_7 C1_7 0.5(13) . . . . ?
C66A C65A C69A N14A 0.0 . . . . ?
C66A C65A C69A C61A 180.0 . . . . ?
C66A C65A C64A C63A 180.0 . . . . ?
C66A O1_7 C1_7 C2_7 169.4(11) . . . . ?
C65A C66A O1_7 C1_7 -172.4(10) . . . . ?
C65A C69A C61A N13A 165.4(6) . . . . ?
C65A C69A C61A C62A 0.0 . . . . ?
C69A N14A C68A C70A 176.8(6) . . . . ?
C69A N14A C68A C67A 0.0 . . . . ?
C69A C65A C64A C63A 0.0 . . . . ?
C69A C61A C62A C63A 0.0 . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C63A C64A C65A 0.0 . . . . ?
C64A C65A C69A N14A 180.0 . . . . ?
C64A C65A C69A C61A 0.0 . . . . ?
N15A C70A C68A N14A -6.7(11) . . . . ?
N15A C70A C68A C67A 170.0(6) . . . . ?
N15A C71A C72A C73A -169.8(6) . . . . ?
N16A C78A C77A C76A 0.0 . . . . ?
N16A C79A C71A N15A -9.2(5) . . . . ?
N16A C79A C71A C72A 180.0 . . . . ?
C78A C80A O11A Na1 -10.7(14) . . . . ?
C78A C80A O11A Na2 -176.1(6) . . . . ?
C78A N16A C79A C75A 0.0 . . . . ?
C78A N16A C79A C71A 180.0 . . . . ?
C78A C77A C76A C75A 0.0 . . . . ?
C78A C77A C76A O1_8 -176.0(7) . . . . ?
C77A C76A C75A C79A 0.0 . . . . ?
C77A C76A C75A C74A 180.0 . . . . ?
C77A C76A O1_8 C1_8 -9.9(12) . . . . ?
C76A C75A C79A N16A 0.0 . . . . ?
C76A C75A C79A C71A 180.0 . . . . ?
C76A C75A C74A C73A 180.0 . . . . ?
C76A O1_8 C1_8 C2_8 -176.5(10) . . . . ?
C75A C76A O1_8 C1_8 174.1(9) . . . . ?
C75A C79A C71A N15A 170.8(5) . . . . ?
C75A C79A C71A C72A 0.0 . . . . ?
C79A N16A C78A C80A 175.8(6) . . . . ?
C79A N16A C78A C77A 0.0 . . . . ?
C79A C75A C74A C73A 0.0 . . . . ?
C79A C71A C72A C73A 0.0 . . . . ?
C71A C72A C73A C74A 0.0 . . . . ?
C72A C73A C74A C75A 0.0 . . . . ?
C74A C75A C79A N16A 180.0 . . . . ?
C74A C75A C79A C71A 0.0 . . . . ?
O1A N1A C1A C9A 61(3) . . . . ?
O1A N1A C1A C2A -124(3) . . . . ?
O2A N1A C1A C9A -117(2) . . . . ?
O2A N1A C1A C2A 57(3) . . . . ?
O3A C10A C8A N2A 157.8(9) . . . . ?
O3A C10A C8A C7A -23.2(13) . . . . ?
O3A C10A N3A C11A -3.1(18) . . . . ?
O4A C20A C18A N4A 162.7(9) . . . . ?
O4A C20A C18A C17A -25.0(13) . . . . ?
O4A C20A N5A C21A -4.3(19) . . . . ?
O5A C30A C28A N6A 174.1(8) . . . . ?
O5A C30A C28A C27A -15.5(12) . . . . ?
O5A C30A N7A C31A -5.6(17) . . . . ?
O6A C40A C38A N8A 171.3(7) . . . . ?
O6A C40A C38A C37A -14.4(11) . . . . ?
O6A C40A N9A C41A -6.6(16) . . . . ?
O7A C50A C48A N10A 166.2(6) . . . . ?
O7A C50A C48A C47A -15.5(11) . . . . ?
O7A C50A N11A C51A 0.9(16) . . . . ?
O8A C60A C58A N12A 173.4(8) . . . . ?
O8A C60A C58A C57A -16.3(13) . . . . ?
O8A C60A N13A C61A -6.1(19) . . . . ?
O9A C70A C68A N14A 173.4(9) . . . . ?
O9A C70A C68A C67A -9.9(14) . . . . ?
O9A C70A N15A C71A -5.8(19) . . . . ?
O10A C80A C78A N16A 170.7(7) . . . . ?
O10A C80A C78A C77A -13.6(11) . . . . ?
O10A C80A O11A Na1 169.9(8) . . . . ?
O10A C80A O11A Na2 4.6(17) . . . . ?
O11A C80A C78A N16A -8.7(12) . . . . ?
O11A C80A C78A C77A 167.0(8) . . . . ?
C1C C2C C3C C4C 0.0 . . . . ?
C1C C9C N2C C8C 180.0 . . . . ?
C2C C1C C9C C5C 0.0 . . . . ?
C2C C1C C9C N2C 180.0 . . . . ?
C2C C1C N1C O1C 31.1(13) . . . . ?
C2C C1C N1C O2C -147.6(12) . . . . ?
C2C C3C C4C C5C 0.0 . . . . ?
C3C C4C C5C C9C 0.0 . . . . ?
C3C C4C C5C C6C 180.0 . . . . ?
C4C C5C C9C C1C 0.0 . . . . ?
C4C C5C C9C N2C 180.0 . . . . ?
C4C C5C C6C C7C 180.0 . . . . ?
C4C C5C C6C O1_9 2.3(9) . . . . ?
C5C C9C N2C C8C 0.0 . . . . ?
C5C C6C O1_9 C1_9 171.3(10) . . . . ?
C9C C1C C2C C3C 0.0 . . . . ?
C9C C1C N1C O1C -144.6(9) . . . . ?
C9C C1C N1C O2C 36.7(17) . . . . ?
C9C C5C C6C C7C 0.0 . . . . ?
C9C C5C C6C O1_9 -177.7(9) . . . . ?
C9C N2C C8C C7C 0.0 . . . . ?
C9C N2C C8C C10C 176.7(7) . . . . ?
N2C C8C C7C C6C 0.0 . . . . ?
N2C C8C C10C N3C -9.7(15) . . . . ?
N2C C8C C10C O3C 169.1(9) . . . . ?
C8C C7C C6C C5C 0.0 . . . . ?
C8C C7C C6C O1_9 177.6(9) . . . . ?
C8C C10C N3C C11C 179.5(8) . . . . ?
C7C C8C C10C N3C 166.8(9) . . . . ?
C7C C8C C10C O3C -14.4(15) . . . . ?
C7C C6C O1_9 C1_9 -6.3(15) . . . . ?
C6C C5C C9C C1C 180.0 . . . . ?
C6C C5C C9C N2C 0.0 . . . . ?
C6C O1_9 C1_9 C2_9 -179.0(12) . . . . ?
C10C C8C C7C C6C -176.3(8) . . . . ?
C11C C12C C13C C14C 0.0 . . . . ?
C11C C19C N4C C18C 180.0 . . . . ?
C12C C11C C19C C15C 0.0 . . . . ?
C12C C11C C19C N4C 180.0 . . . . ?
C12C C11C N3C C10C -17.5(15) . . . . ?
C12C C13C C14C C15C 0.0 . . . . ?
C13C C14C C15C C19C 0.0 . . . . ?
C13C C14C C15C C16C 180.0 . . . . ?
C14C C15C C19C C11C 0.0 . . . . ?
C14C C15C C19C N4C 180.0 . . . . ?
C14C C15C C16C C17C 180.0 . . . . ?
C14C C15C C16C O1_10 1.7(6) . . . . ?
C15C C19C N4C C18C 0.0 . . . . ?
C15C C16C O1_10 C1_10 170.0(10) . . . . ?
C19C C11C C12C C13C 0.0 . . . . ?
C19C C11C N3C C10C 166.6(11) . . . . ?
C19C C15C C16C C17C 0.0 . . . . ?
C19C C15C C16C O1_10 -178.3(6) . . . . ?
C19C N4C C18C C17C 0.0 . . . . ?
C19C N4C C18C C20C 176.6(6) . . . . ?
N4C C18C C17C C16C 0.0 . . . . ?
N4C C18C C20C N5C -15.4(10) . . . . ?
N4C C18C C20C O4C 163.9(9) . . . . ?
C18C C17C C16C C15C 0.0 . . . . ?
C18C C17C C16C O1_10 178.3(6) . . . . ?
C18C C20C N5C C21C -179.6(8) . . . . ?
C17C C18C C20C N5C 161.1(7) . . . . ?
C17C C18C C20C O4C -19.6(13) . . . . ?
C17C C16C O1_10 C1_10 -8.3(13) . . . . ?
C16C C15C C19C C11C 180.0 . . . . ?
C16C C15C C19C N4C 0.0 . . . . ?
C16C O1_10 C1_10 C2_10 -169.6(10) . . . . ?
C20C C18C C17C C16C -176.4(7) . . . . ?
C21C C22C C23C C24C 0.0 . . . . ?
C21C C29C N6C C27C 180.0 . . . . ?
C22C C21C C29C C25C 0.0 . . . . ?
C22C C21C C29C N6C 180.0 . . . . ?
C22C C21C N5C C20C -14.7(12) . . . . ?
C22C C23C C24C C25C 0.0 . . . . ?
C23C C24C C25C C29C 0.0 . . . . ?
C23C C24C C25C C0AA 180.0 . . . . ?
C24C C25C C29C C21C 0.0 . . . . ?
C24C C25C C29C N6C 180.0 . . . . ?
C24C C25C C0AA C26C 180.0 . . . . ?
C24C C25C C0AA O1_11 -4.7(7) . . . . ?
C25C C29C N6C C27C 0.0 . . . . ?
C25C C0AA O1_11 C1_11 -167.8(8) . . . . ?
C29C C21C C22C C23C 0.0 . . . . ?
C29C C21C N5C C20C -179.8(8) . . . . ?
C29C C25C C0AA C26C 0.0 . . . . ?
C29C C25C C0AA O1_11 175.3(7) . . . . ?
C29C N6C C27C C26C 0.0 . . . . ?
C29C N6C C27C C30C 171.2(7) . . . . ?
N6C C27C C26C C0AA 0.0 . . . . ?
N6C C27C C30C N7C -6.8(11) . . . . ?
N6C C27C C30C O5C 168.0(10) . . . . ?
C27C C26C C0AA C25C 0.0 . . . . ?
C27C C26C C0AA O1_11 -175.2(7) . . . . ?
C27C C30C N7C C31C 176.1(8) . . . . ?
C26C C27C C30C N7C 164.2(7) . . . . ?
C26C C27C C30C O5C -20.9(15) . . . . ?
C26C C0AA O1_11 C1_11 7.4(12) . . . . ?
C0AA C25C C29C C21C 180.0 . . . . ?
C0AA C25C C29C N6C 0.0 . . . . ?
C0AA O1_11 C1_11 C2_11 -86.6(16) . . . . ?
C0AA O1_11 C1_11 C211_11 -147(2) . . . . ?
C30C C27C C26C C0AA -170.9(7) . . . . ?
C31C C32C C33C C34C 0.0 . . . . ?
C31C C39C N8C C38C 180.0 . . . . ?
C32C C31C C39C C35C 0.0 . . . . ?
C32C C31C C39C N8C 180.0 . . . . ?
C32C C31C N7C C30C -8.9(12) . . . . ?
C32C C33C C34C C35C 0.0 . . . . ?
C33C C34C C35C C39C 0.0 . . . . ?
C33C C34C C35C C36C 180.0 . . . . ?
C34C C35C C39C C31C 0.0 . . . . ?
C34C C35C C39C N8C 180.0 . . . . ?
C34C C35C C36C C37C 180.0 . . . . ?
C34C C35C C36C O1_12 -7.0(10) . . . . ?
C35C C39C N8C C38C 0.0 . . . . ?
C35C C36C O1_12 C1_12 178.9(16) . . . . ?
C39C C31C C32C C33C 0.0 . . . . ?
C39C C31C N7C C30C -179.1(8) . . . . ?
C39C C35C C36C C37C 0.0 . . . . ?
C39C C35C C36C O1_12 173.0(10) . . . . ?
C39C N8C C38C C37C 0.0 . . . . ?
C39C N8C C38C C40C 171.2(7) . . . . ?
N8C C38C C37C C36C 0.0 . . . . ?
N8C C38C C40C N9C -10.5(11) . . . . ?
N8C C38C C40C O6C 170.7(8) . . . . ?
C38C C37C C36C C35C 0.0 . . . . ?
C38C C37C C36C O1_12 -173.1(10) . . . . ?
C38C C40C N9C C41C -178.7(7) . . . . ?
C37C C38C C40C N9C 160.4(7) . . . . ?
C37C C38C C40C O6C -18.4(14) . . . . ?
C37C C36C O1_12 C1_12 -8(2) . . . . ?
C36C C35C C39C C31C 180.0 . . . . ?
C36C C35C C39C N8C 0.0 . . . . ?
C36C O1_12 C1_12 C2_12 -161.3(16) . . . . ?
C40C C38C C37C C36C -170.6(7) . . . . ?
C41C C42C C43C C44C 0.0 . . . . ?
C41C C49C N10C C48C 180.0 . . . . ?
C42C C41C C49C C45C 0.0 . . . . ?
C42C C41C C49C N10C 180.0 . . . . ?
C42C C41C N9C C40C -9.2(11) . . . . ?
C42C C43C C44C C45C 0.0 . . . . ?
C43C C44C C45C C49C 0.0 . . . . ?
C43C C44C C45C C46C 180.0 . . . . ?
C44C C45C C49C C41C 0.0 . . . . ?
C44C C45C C49C N10C 180.0 . . . . ?
C44C C45C C46C C47C 180.0 . . . . ?
C44C C45C C46C O1_13 -3.3(8) . . . . ?
C45C C49C N10C C48C 0.0 . . . . ?
C45C C46C O1_13 C1_13 175.2(12) . . . . ?
C49C C41C C42C C43C 0.0 . . . . ?
C49C C41C N9C C40C 179.5(8) . . . . ?
C49C C45C C46C C47C 0.0 . . . . ?
C49C C45C C46C O1_13 176.7(8) . . . . ?
C49C N10C C48C C47C 0.0 . . . . ?
C49C N10C C48C C50C 173.1(6) . . . . ?
N10C C48C C47C C46C 0.0 . . . . ?
N10C C48C C50C N11C -12.2(10) . . . . ?
N10C C48C C50C O7C 166.0(9) . . . . ?
C48C C47C C46C C45C 0.0 . . . . ?
C48C C47C C46C O1_13 -176.6(8) . . . . ?
C48C C50C N11C C51C 177.5(7) . . . . ?
C47C C48C C50C N11C 160.9(6) . . . . ?
C47C C48C C50C O7C -20.9(13) . . . . ?
C47C C46C O1_13 C1_13 -8.1(17) . . . . ?
C46C C45C C49C C41C 180.0 . . . . ?
C46C C45C C49C N10C 0.0 . . . . ?
C46C O1_13 C1_13 C2_13 -162.4(12) . . . . ?
C50C C48C C47C C46C -173.0(6) . . . . ?
C51C C52C C53C C54C 0.0 . . . . ?
C51C C59C N12C C58C 180.0 . . . . ?
C52C C51C C59C C55C 0.0 . . . . ?
C52C C51C C59C N12C 180.0 . . . . ?
C52C C51C N11C C50C -11.4(11) . . . . ?
C52C C53C C54C C55C 0.0 . . . . ?
C53C C54C C55C C59C 0.0 . . . . ?
C53C C54C C55C C56C 180.0 . . . . ?
C54C C55C C59C C51C 0.0 . . . . ?
C54C C55C C59C N12C 180.0 . . . . ?
C54C C55C C56C C57C 180.0 . . . . ?
C54C C55C C56C O1_14 -5.5(6) . . . . ?
C55C C59C N12C C58C 0.0 . . . . ?
C55C C56C O1_14 C1_14 178.1(8) . . . . ?
C59C C51C C52C C53C 0.0 . . . . ?
C59C C51C N11C C50C 174.9(8) . . . . ?
C59C C55C C56C C57C 0.0 . . . . ?
C59C C55C C56C O1_14 174.5(6) . . . . ?
C59C N12C C58C C57C 0.0 . . . . ?
C59C N12C C58C C60C 169.5(6) . . . . ?
N12C C58C C57C C56C 0.0 . . . . ?
N12C C58C C60C Na2 -117.7(5) . . . . ?
N12C C58C C60C N13C -0.9(10) . . . . ?
N12C C58C C60C O8C -178.8(7) . . . . ?
C58C C57C C56C C55C 0.0 . . . . ?
C58C C57C C56C O1_14 -174.3(6) . . . . ?
C58C C60C N13C C61C 175.6(7) . . . . ?
C58C C60C O8C Na2 88.4(9) . . . . ?
C57C C58C C60C Na2 51.6(8) . . . . ?
C57C C58C C60C N13C 168.4(6) . . . . ?
C57C C58C C60C O8C -9.6(12) . . . . ?
C57C C56C O1_14 C1_14 -7.5(11) . . . . ?
C56C C55C C59C C51C 180.0 . . . . ?
C56C C55C C59C N12C 0.0 . . . . ?
C56C O1_14 C1_14 C2_14 176.8(10) . . . . ?
C60C C58C C57C C56C -168.9(6) . . . . ?
C61C C62C C63C C64C 0.0 . . . . ?
C61C C69C N14C Na1 -57.4(3) . . . . ?
C61C C69C N14C C68C 180.0 . . . . ?
C62C C61C C69C C65C 0.0 . . . . ?
C62C C61C C69C N14C 180.0 . . . . ?
C62C C61C N13C C60C -24.6(11) . . . . ?
C62C C63C C64C C65C 0.0 . . . . ?
C63C C64C C65C C69C 0.0 . . . . ?
C63C C64C C65C C66C 180.0 . . . . ?
C64C C65C C69C C61C 0.0 . . . . ?
C64C C65C C69C N14C 180.0 . . . . ?
C64C C65C C66C C67C 180.0 . . . . ?
C64C C65C C66C O1_15 -6.8(6) . . . . ?
C65C C69C N14C Na1 122.6(3) . . . . ?
C65C C69C N14C C68C 0.0 . . . . ?
C65C C66C O1_15 C1_15 -175.8(8) . . . . ?
C69C C61C C62C C63C 0.0 . . . . ?
C69C C61C N13C C60C 167.8(8) . . . . ?
C69C C65C C66C C67C 0.0 . . . . ?
C69C C65C C66C O1_15 173.2(6) . . . . ?
C69C N14C C68C C67C 0.0 . . . . ?
C69C N14C C68C C70C 173.8(6) . . . . ?
N14C C68C C67C C66C 0.0 . . . . ?
N14C C68C C70C N15C -1.5(10) . . . . ?
N14C C68C C70C O9C 173.6(9) . . . . ?
C68C C67C C66C C65C 0.0 . . . . ?
C68C C67C C66C O1_15 -173.4(6) . . . . ?
C68C C70C N15C C71C 177.4(9) . . . . ?
C67C C68C C70C N15C 172.1(6) . . . . ?
C67C C68C C70C O9C -12.7(14) . . . . ?
C67C C66C O1_15 C1_15 -2.5(11) . . . . ?
C66C C65C C69C C61C 180.0 . . . . ?
C66C C65C C69C N14C 0.0 . . . . ?
C66C O1_15 C1_15 C2_15 178.6(9) . . . . ?
C70C C68C C67C C66C -173.5(7) . . . . ?
C71C C72C C73C C74C 4.6(19) . . . . ?
C71C C79C N16C Na1 -28.8(14) . . . . ?
C71C C79C N16C C78C 177.6(10) . . . . ?
C72C C71C C79C C75C -2.5(16) . . . . ?
C72C C71C C79C N16C 175.3(10) . . . . ?
C72C C71C N15C C70C -17.4(18) . . . . ?
C72C C73C C74C C75C -5(2) . . . . ?
C73C C74C C75C C76C -178.0(13) . . . . ?
C73C C74C C75C C79C 1.2(18) . . . . ?
C74C C75C C76C C77C 179.2(12) . . . . ?
C74C C75C C76C O1_16 -4.1(19) . . . . ?
C74C C75C C79C C71C 2.4(15) . . . . ?
C74C C75C C79C N16C -175.3(10) . . . . ?
C75C C76C C77C C78C -2.6(18) . . . . ?
C75C C76C O1_16 C1_16 179.7(13) . . . . ?
C75C C79C N16C Na1 148.9(8) . . . . ?
C75C C79C N16C C78C -4.7(15) . . . . ?
C76C C75C C79C C71C -178.3(10) . . . . ?
C76C C75C C79C N16C 4.0(16) . . . . ?
C76C C77C C78C C80C -175.8(11) . . . . ?
C76C C77C C78C N16C 1.9(18) . . . . ?
C76C O1_16 C1_16 C2_16 172.0(15) . . . . ?
C77C C76C O1_16 C1_16 -4(2) . . . . ?
C77C C78C C80C Na1 161.2(10) . . . . ?
C77C C78C C80C O10C -5.7(16) . . . . ?
C77C C78C C80C O11C 169.4(11) . . . . ?
C77C C78C N16C Na1 -157.5(9) . . . . ?
C77C C78C N16C C79C 1.7(16) . . . . ?
C78C C80C O11C Na1 -13.5(14) . . . . ?
C78C C80C O11C Na2 176.1(7) . . . . ?
C79C C71C C72C C73C -0.9(18) . . . . ?
C79C C71C N15C C70C 167.0(10) . . . . ?
C79C C75C C76C C77C -0.1(17) . . . . ?
C79C C75C C76C O1_16 176.6(10) . . . . ?
C80C C78C N16C Na1 20.4(11) . . . . ?
C80C C78C N16C C79C 179.6(9) . . . . ?
N1C C1C C2C C3C -175.8(8) . . . . ?
N1C C1C C9C C5C 175.7(8) . . . . ?
N1C C1C C9C N2C -4.3(8) . . . . ?
N3C C11C C12C C13C -175.7(7) . . . . ?
N3C C11C C19C C15C 176.1(6) . . . . ?
N3C C11C C19C N4C -3.9(6) . . . . ?
N5C C21C C22C C23C -164.0(7) . . . . ?
N5C C21C C29C C25C 166.1(6) . . . . ?
N5C C21C C29C N6C -13.9(6) . . . . ?
N7C C31C C32C C33C -169.7(7) . . . . ?
N7C C31C C39C C35C 170.8(6) . . . . ?
N7C C31C C39C N8C -9.2(6) . . . . ?
N9C C41C C42C C43C -170.8(6) . . . . ?
N9C C41C C49C C45C 171.7(6) . . . . ?
N9C C41C C49C N10C -8.3(6) . . . . ?
N11C C51C C52C C53C -173.4(6) . . . . ?
N11C C51C C59C C55C 174.1(5) . . . . ?
N11C C51C C59C N12C -5.9(5) . . . . ?
N13C C60C O8C Na2 -89.4(10) . . . . ?
N13C C61C C62C C63C -167.1(6) . . . . ?
N13C C61C C69C C65C 168.1(5) . . . . ?
N13C C61C C69C N14C -11.9(5) . . . . ?
N15C C71C C72C C73C -176.2(11) . . . . ?
N15C C71C C79C C75C 173.3(9) . . . . ?
N15C C71C C79C N16C -8.9(14) . . . . ?
N16C C78C C80C Na1 -16.7(9) . . . . ?
N16C C78C C80C O10C 176.4(9) . . . . ?
N16C C78C C80C O11C -8.5(16) . . . . ?
O3C C10C N3C C11C 1(2) . . . . ?
O4C C20C N5C C21C 1.3(19) . . . . ?
O5C C30C N7C C31C 2(2) . . . . ?
O6C C40C N9C C41C 0.1(16) . . . . ?
O7C C50C N11C C51C -0.6(18) . . . . ?
O8C C60C N13C C61C -6.5(16) . . . . ?
O9C C70C N15C C71C 2.4(19) . . . . ?
O10C C80C O11C Na1 161.2(8) . . . . ?
O10C C80C O11C Na2 -9.2(18) . . . . ?
O1_1 C6A C5A C9A -175.3(8) . . . . ?
O1_1 C6A C5A C4A 4.7(8) . . . . ?
O1_1 C1_1 C2_1 C4_1 67(2) . . . . ?
O1_1 C1_1 C2_1 C3_1 -171.2(15) . . . . ?
O1_2 C16A C15A C19A 178.0(7) . . . . ?
O1_2 C16A C15A C14A -2.0(7) . . . . ?
O1_2 C1_2 C2_2 C4_2 61.6(17) . . . . ?
O1_2 C1_2 C2_2 C3_2 -176.9(13) . . . . ?
O1_3 C26A C25A C29A 173.3(7) . . . . ?
O1_3 C26A C25A C24A -6.7(7) . . . . ?
O1_3 C1_3 C2_3 C4_3 -54.5(19) . . . . ?
O1_3 C1_3 C2_3 C3_3 179.8(13) . . . . ?
O1_4 C36A C35A C39A 177.1(7) . . . . ?
O1_4 C36A C35A C34A -2.9(7) . . . . ?
O1_4 C1_4 C2_4 C4_4 175.4(12) . . . . ?
O1_4 C1_4 C2_4 C3_4 -62.4(15) . . . . ?
O1_5 C46A C45A C49A -177.2(6) . . . . ?
O1_5 C46A C45A C44A 2.8(6) . . . . ?
O1_5 C1_5 C2_5 C4_5 -68.9(16) . . . . ?
O1_5 C1_5 C2_5 C3_5 172.1(13) . . . . ?
O1_6 C56A C55A C59A 175.6(8) . . . . ?
O1_6 C56A C55A C54A -4.4(8) . . . . ?
O1_6 C1_6 C2_6 C4_6 167.3(17) . . . . ?
O1_6 C1_6 C2_6 C3_6 -79(2) . . . . ?
O1_7 C66A C65A C69A 173.0(7) . . . . ?
O1_7 C66A C65A C64A -7.0(7) . . . . ?
O1_7 C1_7 C2_7 C4_7 62.7(18) . . . . ?
O1_7 C1_7 C2_7 C3_7 -63.4(17) . . . . ?
O1_8 C76A C75A C79A 176.1(6) . . . . ?
O1_8 C76A C75A C74A -3.9(6) . . . . ?
O1_8 C1_8 C2_8 C4_8 54.4(17) . . . . ?
O1_8 C1_8 C2_8 C3_8 -73.5(16) . . . . ?
O1_9 C1_9 C2_9 C4_9 -179.1(14) . . . . ?
O1_9 C1_9 C2_9 C3_9 57.4(18) . . . . ?
O1_10 C1_10 C2_10 C4_10 -173.7(12) . . . . ?
O1_10 C1_10 C2_10 C3_10 64.4(16) . . . . ?
O1_11 C1_11 C2_11 C4_11 -43.1(19) . . . . ?
O1_11 C1_11 C2_11 C3_11 -166.0(15) . . . . ?
O1_11 C1_11 C211_11 C311_11 -178(3) . . . . ?
O1_11 C1_11 C211_11 C411_11 40(4) . . . . ?
O1_12 C1_12 C2_12 C4_12 173.4(18) . . . . ?
O1_12 C1_12 C2_12 C3_12 -75(2) . . . . ?
O1_13 C1_13 C2_13 C4_13 -61.6(19) . . . . ?
O1_13 C1_13 C2_13 C3_13 -179.4(15) . . . . ?
O1_14 C1_14 C2_14 C4_14 -61.0(16) . . . . ?
O1_14 C1_14 C2_14 C3_14 175.5(14) . . . . ?
O1_15 C1_15 C2_15 C4_15 -55.5(15) . . . . ?
O1_15 C1_15 C2_15 C3_15 176.6(14) . . . . ?
O1_16 C76C C77C C78C -179.1(11) . . . . ?
O1_16 C1_16 C2_16 C4_16 58(2) . . . . ?
O1_16 C1_16 C2_16 C3_16 174(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 0.000 0.000 0.000 386.7 91.4 ?
2 0.000 0.500 0.500 386.7 91.4 ?
3 0.085 0.753 0.508 34.5 0.0 ?
4 0.085 0.747 0.008 34.5 0.0 ?
5 0.072 0.603 0.738 11.1 0.0 ?
6 0.072 0.897 0.238 11.1 0.0 ?
7 0.170 0.661 0.644 13.7 0.8 ?
8 0.170 0.839 0.144 13.7 0.8 ?
9 0.500 0.500 1.000 1134.9 225.2 ?
10 0.500 0.000 0.500 1134.9 225.2 ?
11 0.468 0.646 0.673 22.6 1.3 ?
12 0.468 0.854 0.173 22.6 1.3 ?
13 0.532 0.146 0.827 22.6 1.3 ?
14 0.532 0.354 0.327 22.6 1.3 ?
15 0.830 0.161 0.856 13.7 0.6 ?
16 0.830 0.339 0.356 13.7 0.6 ?
17 0.915 0.247 0.492 34.5 0.0 ?
18 0.915 0.253 0.992 34.5 0.0 ?
19 0.928 0.103 0.762 11.1 0.0 ?
20 0.928 0.397 0.262 11.1 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'diffusion of n-hexane to a filtered solution of the complex in chloroform'
_chemical_properties_physical    Air-sensitive,Light-sensitive
