# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_ma-080-12_a_p-31c
_database_code_depnum_ccdc_archive 'CCDC 1999248'
loop_
_audit_author_name
_audit_author_address
'Yuya Domoto'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-07-05 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_ma-080-12_a_p-31c   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Repeated experiments for different crystals always gave 
low resolution diffraction data, which is unavoidable due to
the disordered nature of the crystal solvent.
;
_vrf_PLAT023_ma-080-12_a_p-31c   
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..      19.50 Degree
RESPONSE: Repeated experiments for different crystals always gave 
low resolution diffraction data, which is unavoidable due to
the disordered nature of the crystal solvent.
;
# end Validation Reply Form

_audit_creation_date             2019-10-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C280 H196 Ag6 N12 O12), 2(B1 F4)'
_chemical_formula_sum            'C280 H196 Ag6 B2 F8 N12 O12'
_chemical_formula_weight         4741.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.9101 1.0691 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0173 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0112 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   18.1553(5)
_cell_length_b                   18.1553(5)
_cell_length_c                   98.0140(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     27978.6(16)
_cell_formula_units_Z            3.99996
_cell_measurement_reflns_used    8182
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.171
_cell_measurement_theta_min      0.818
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             9680
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       93
_diffrn_reflns_limit_l_min       -91
_diffrn_reflns_number            83669
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        19.502
_diffrn_reflns_theta_max         19.502
_diffrn_reflns_theta_min         0.818
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'EIGER X 16M DECTRIS'
_diffrn_measurement_method       'Phi scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   'SPring-8 BL41XU'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5681
_reflns_number_total             8501
_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       XDS
_computing_data_collection       'XDS and BSS (Spring-8)'
_computing_data_reduction        XDS
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     945
_refine_ls_number_reflns         8501
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0966
_refine_ls_restrained_S_all      1.237
_refine_ls_shift/su_max          0.002
_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          0.2921
_refine_ls_wR_factor_ref         0.3173
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-B1 \\sim F2-B1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
B1 \\sim F2 \\sim F1: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
N3 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
N4 \\sim C77 \\sim C76 \\sim C75 \\sim C74 \\sim C73: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
4.a Ternary CH refined with riding coordinates:
 C72(H72), C96(H96), C24(H24), C48(H48)
4.b Aromatic/amide H refined with riding coordinates:
 C93(H93), C65(H65), C21(H21), C69(H69), C45(H45), C49(H49), C50(H50),
 C51(H51), C53(H53), C61(H61), C13(H13), C1(H1), C11(H11), C5(H5), C73(H73),
 C74(H74), C75(H75), C77(H77), C41(H41), C89(H89), C59(H59), C29(H29), C83(H83),
  C17(H17), C37(H37), C35(H35), C33(H33), C85(H85), C3(H3), C9(H9), C57(H57),
 C34(H34), C58(H58), C2(H2), C81(H81), C82(H82), C10(H10), C25(H25), C27(H27),
 C26(H26)
4.c Fitted hexagon refined as free rotating group:
 N3(C49,C50,C51,C52,C53), N4(C73,C74,C75,C76,C77)
4.d Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C95(H95A,H95B,H95C), C47(H47A,H47B,
 H47C), C94(H94A,H94B,H94C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C46(H46A,
 H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Ag1 Ag 0.87814(7) 0.75205(8) 0.70495(2) 0.1697(6) Uani 1 1 d . . . . .
Ag2 Ag 1.09255(9) 0.54747(8) 0.53548(2) 0.2065(7) Uani 1 1 d . . . . .
F3 F 1.2568(3) 0.5981(3) 0.54343(5) 0.1407(17) Uani 1 1 d . . . . .
O2 O 1.0063(4) 0.8661(4) 0.63979(5) 0.1224(18) Uani 1 1 d . . . . .
O4 O 0.5445(3) 0.3524(4) 0.39398(5) 0.1175(17) Uani 1 1 d . . . . .
O3 O 1.4606(3) 0.6531(3) 0.68922(5) 0.1093(16) Uani 1 1 d . . . . .
O1 O 1.1323(4) 1.1281(4) 0.55735(6) 0.1215(17) Uani 1 1 d . . . . .
F4 F 1.333333 0.666667 0.52471(8) 0.185(4) Uani 1 3 d S T P . .
C72 C 1.333333 0.666667 0.67545(12) 0.098(4) Uani 1 3 d S T P . .
H72 H 1.333334 0.666664 0.685448 0.117 Uiso 1 3 calc RS T P . .
N1 N 0.9852(6) 0.7412(6) 0.69744(9) 0.131(2) Uani 1 1 d . . . . .
C92 C 0.6390(5) 0.3957(5) 0.41336(9) 0.105(2) Uani 1 1 d . . . . .
C44 C 0.9470(5) 0.9079(6) 0.65761(8) 0.107(2) Uani 1 1 d . . . . .
C91 C 0.5793(6) 0.4051(6) 0.40523(9) 0.112(2) Uani 1 1 d . . . . .
C64 C 1.3537(6) 0.4954(6) 0.65579(8) 0.109(2) Uani 1 1 d . . . . .
C43 C 0.9509(6) 0.8444(7) 0.65045(9) 0.110(2) Uani 1 1 d . . . . .
C67 C 1.4222(6) 0.5970(6) 0.67842(7) 0.100(2) Uani 1 1 d . . . . .
C19 C 1.1571(7) 1.1056(6) 0.56946(9) 0.116(3) Uani 1 1 d . . . . .
C93 C 0.6643(5) 0.4419(6) 0.42524(7) 0.102(2) Uani 1 1 d . . . . .
H93 H 0.700344 0.434045 0.431054 0.122 Uiso 1 1 calc R . . . .
C16 C 1.1999(7) 1.0506(6) 0.59271(8) 0.110(2) Uani 1 1 d . . . . .
C68 C 1.3593(6) 0.6013(5) 0.67121(8) 0.103(2) Uani 1 1 d . . . . .
C65 C 1.4137(6) 0.4898(6) 0.66361(9) 0.107(2) Uani 1 1 d . . . . .
H65 H 1.430628 0.450982 0.661183 0.128 Uiso 1 1 calc R . . . .
C20 C 1.0911(6) 1.0397(6) 0.57749(9) 0.109(2) Uani 1 1 d . . . . .
C21 C 1.1162(6) 1.0141(6) 0.58922(8) 0.110(2) Uani 1 1 d . . . . .
H21 H 1.075190 0.971657 0.594716 0.132 Uiso 1 1 calc R . . . .
C69 C 1.3257(5) 0.5508(5) 0.65949(7) 0.099(2) Uani 1 1 d . . . . .
H69 H 1.285040 0.554621 0.654251 0.118 Uiso 1 1 calc R . . . .
C88 C 0.6400(6) 0.4976(6) 0.42892(8) 0.107(2) Uani 1 1 d . . . . .
C96 C 0.666667 0.333333 0.40894(12) 0.102(4) Uani 1 3 d S T P . .
H96 H 0.666667 0.333333 0.398937 0.123 Uiso 1 3 calc RS T P . .
C45 C 0.8973(6) 0.8860(6) 0.66924(9) 0.116(3) Uani 1 1 d . . . . .
H45 H 0.893895 0.928019 0.674141 0.139 Uiso 1 1 calc R . . . .
C60 C 1.2805(7) 0.3748(6) 0.61888(9) 0.121(3) Uani 1 1 d . . . . .
C63 C 1.3207(6) 0.4460(6) 0.64322(10) 0.106(2) Uani 1 1 d . . . . .
C90 C 0.5513(6) 0.4611(6) 0.40897(9) 0.118(3) Uani 1 1 d . . . . .
N3 N 1.0449(6) 0.4523(4) 0.55093(6) 0.157(3) Uani 1 1 d . U . . .
C49 C 0.9578(6) 0.4155(7) 0.55308(10) 0.255(9) Uani 1 1 d G U . . .
H49 H 0.924784 0.426299 0.547058 0.306 Uiso 1 1 calc R . . . .
C50 C 0.9202(5) 0.3624(7) 0.56423(12) 0.251(8) Uani 1 1 d G U . . .
H50 H 0.861914 0.337673 0.565668 0.301 Uiso 1 1 calc R . . . .
C51 C 0.9695(7) 0.3461(6) 0.57323(8) 0.224(7) Uani 1 1 d G U . . .
H51 H 0.944329 0.310609 0.580686 0.269 Uiso 1 1 calc R . . . .
C52 C 1.0566(7) 0.3830(5) 0.57107(8) 0.178(5) Uani 1 1 d G U . . .
C53 C 1.0942(5) 0.4361(5) 0.55992(8) 0.135(3) Uani 1 1 d G U . . .
H53 H 1.152484 0.460798 0.558485 0.161 Uiso 1 1 calc R . . . .
N2 N 0.8220(7) 1.1228(8) 0.77431(10) 0.150(3) Uani 1 1 d . . . . .
C66 C 1.4494(5) 0.5404(6) 0.67498(9) 0.109(3) Uani 1 1 d . . . . .
C12 C 1.2765(8) 0.9855(6) 0.62770(9) 0.118(3) Uani 1 1 d . . . . .
C8 C 1.2482(8) 0.9168(6) 0.64924(9) 0.118(3) Uani 1 1 d . . . . .
C24 C 1.000000 1.000000 0.57349(13) 0.107(4) Uani 1 3 d S T P . .
H24 H 0.999995 0.999998 0.563496 0.129 Uiso 1 3 calc RS T P . .
C40 C 0.8523(5) 0.8021(7) 0.67376(8) 0.111(3) Uani 1 1 d . . . . .
C48 C 1.000000 1.000000 0.65321(13) 0.109(4) Uani 1 3 d S T P . .
H48 H 0.999997 0.999995 0.643207 0.131 Uiso 1 3 calc RS T P . .
C61 C 1.2259(6) 0.3831(5) 0.61023(10) 0.116(3) Uani 1 1 d . . . . .
H61 H 1.198195 0.411484 0.613260 0.140 Uiso 1 1 calc R . . . .
C4 C 1.1068(7) 0.7870(6) 0.68211(10) 0.114(3) Uani 1 1 d . . . . .
C7 C 1.1915(7) 0.8683(7) 0.66020(12) 0.122(3) Uani 1 1 d . . . . .
C87 C 0.6702(7) 0.5434(6) 0.44164(11) 0.121(3) Uani 1 1 d . . . . .
C13 C 1.2208(7) 0.9380(6) 0.63792(10) 0.121(3) Uani 1 1 d . . . . .
H13 H 1.163348 0.920209 0.636998 0.145 Uiso 1 1 calc R . . . .
C1 C 1.0131(8) 0.7009(6) 0.70476(10) 0.126(3) Uani 1 1 d . . . . .
H1 H 0.981328 0.670961 0.712324 0.152 Uiso 1 1 calc R . . . .
C6 C 1.1494(8) 0.8293(7) 0.67018(11) 0.126(3) Uani 1 1 d . . . . .
C56 C 1.2113(7) 0.3518(7) 0.59758(10) 0.125(3) Uani 1 1 d . . . . .
C62 C 1.3005(6) 0.4131(6) 0.63268(10) 0.117(3) Uani 1 1 d . . . . .
C11 C 1.3594(9) 1.0109(8) 0.62906(9) 0.150(4) Uani 1 1 d . . . . .
H11 H 1.397996 1.044053 0.622342 0.180 Uiso 1 1 calc R . . . .
C15 C 1.2278(6) 1.0279(6) 0.60496(10) 0.118(3) Uani 1 1 d . . . . .
C5 C 1.0346(8) 0.7844(6) 0.68593(11) 0.127(3) Uani 1 1 d . . . . .
H5 H 1.015441 0.813476 0.680520 0.153 Uiso 1 1 calc R . . . .
C38 C 0.7688(7) 0.7811(6) 0.69693(10) 0.127(3) Uani 1 1 d . . . . .
N4 N 1.0983(8) 0.5835(5) 0.51519(7) 0.180(4) Uani 1 1 d . U . . .
C73 C 1.1706(6) 0.6051(7) 0.50748(12) 0.205(6) Uani 1 1 d G U . . .
H73 H 1.214113 0.598199 0.511107 0.247 Uiso 1 1 calc R . . . .
C74 C 1.1779(6) 0.6371(8) 0.49436(11) 0.266(8) Uani 1 1 d G U . . .
H74 H 1.226301 0.651609 0.489207 0.320 Uiso 1 1 calc R . . . .
C75 C 1.1129(8) 0.6475(7) 0.48895(7) 0.247(7) Uani 1 1 d G U . . .
H75 H 1.117822 0.668937 0.480167 0.296 Uiso 1 1 calc R . . . .
C76 C 1.0406(7) 0.6259(6) 0.49665(10) 0.180(5) Uani 1 1 d G U . . .
C77 C 1.0333(6) 0.5939(6) 0.50977(9) 0.155(4) Uani 1 1 d G U . . .
H77 H 0.984964 0.579443 0.514928 0.187 Uiso 1 1 calc R . . . .
C36 C 0.7209(7) 0.7804(9) 0.70902(9) 0.123(3) Uani 1 1 d . . . . .
C84 C 0.7456(7) 0.6293(7) 0.46389(9) 0.123(3) Uani 1 1 d . . . . .
C39 C 0.8062(6) 0.7853(6) 0.68669(11) 0.120(3) Uani 1 1 d . . . . .
C41 C 0.8557(6) 0.7384(6) 0.66623(11) 0.122(3) Uani 1 1 d . . . . .
H41 H 0.824923 0.681866 0.669002 0.146 Uiso 1 1 calc R . . . .
C89 C 0.5828(6) 0.5073(6) 0.42085(11) 0.124(3) Uani 1 1 d . . . . .
H89 H 0.565363 0.545467 0.423470 0.149 Uiso 1 1 calc R . . . .
C86 C 0.7031(6) 0.5825(7) 0.45251(11) 0.122(3) Uani 1 1 d . . . . .
C59 C 1.3244(8) 0.3342(7) 0.61481(8) 0.136(3) Uani 1 1 d . . . . .
H59 H 1.360646 0.327437 0.620710 0.163 Uiso 1 1 calc R . . . .
C31 C 0.7257(6) 0.9271(8) 0.73621(11) 0.121(3) Uani 1 1 d . . . . .
C28 C 0.7559(8) 1.0465(9) 0.75352(13) 0.142(4) Uani 1 1 d . . . . .
C70 C 1.5193(6) 0.5369(6) 0.68302(9) 0.126(3) Uani 1 1 d . . . . .
H70A H 1.567253 0.593301 0.683903 0.189 Uiso 1 1 calc GR . . . .
H70B H 1.536307 0.501496 0.678312 0.189 Uiso 1 1 calc GR . . . .
H70C H 1.498409 0.513854 0.691922 0.189 Uiso 1 1 calc GR . . . .
C29 C 0.8113(7) 1.0674(7) 0.76454(13) 0.135(3) Uani 1 1 d . . . . .
H29 H 0.843319 1.040508 0.765114 0.163 Uiso 1 1 calc R . . . .
C18 C 1.2417(7) 1.1426(6) 0.57280(9) 0.112(3) Uani 1 1 d . . . . .
C14 C 1.2461(6) 1.0066(6) 0.61530(11) 0.123(3) Uani 1 1 d . . . . .
C55 C 1.1567(7) 0.3611(6) 0.58810(11) 0.135(3) Uani 1 1 d . . . . .
C32 C 0.7015(7) 0.8548(9) 0.72793(10) 0.123(3) Uani 1 1 d . . . . .
C83 C 0.7353(7) 0.6937(7) 0.46901(9) 0.139(3) Uani 1 1 d . . . . .
H83 H 0.696617 0.706201 0.464923 0.166 Uiso 1 1 calc R . . . .
C42 C 0.9051(7) 0.7605(8) 0.65470(10) 0.124(3) Uani 1 1 d . . . . .
C17 C 1.2638(6) 1.1159(6) 0.58449(11) 0.124(3) Uani 1 1 d . . . . .
H17 H 1.320665 1.140658 0.587008 0.149 Uiso 1 1 calc R . . . .
C71 C 1.4267(6) 0.6168(6) 0.70236(8) 0.127(3) Uani 1 1 d . . . . .
H71A H 1.367986 0.601804 0.702817 0.191 Uiso 1 1 calc GR . . . .
H71B H 1.458146 0.657601 0.709351 0.191 Uiso 1 1 calc GR . . . .
H71C H 1.431254 0.566863 0.703674 0.191 Uiso 1 1 calc GR . . . .
C95 C 0.5827(6) 0.3937(7) 0.38136(8) 0.137(3) Uani 1 1 d . . . . .
H95A H 0.556923 0.354272 0.373971 0.206 Uiso 1 1 calc GR . . . .
H95B H 0.642547 0.413115 0.381609 0.206 Uiso 1 1 calc GR . . . .
H95C H 0.574299 0.441380 0.380058 0.206 Uiso 1 1 calc GR . . . .
C30 C 0.7416(7) 0.9837(8) 0.74364(12) 0.128(3) Uani 1 1 d . . . . .
C37 C 0.7472(6) 0.8531(8) 0.71688(11) 0.125(3) Uani 1 1 d . . . . .
H37 H 0.797454 0.902229 0.714580 0.150 Uiso 1 1 calc R . . . .
C47 C 0.9686(7) 0.8541(6) 0.62635(8) 0.137(3) Uani 1 1 d . . . . .
H47A H 1.012808 0.878170 0.619603 0.205 Uiso 1 1 calc GR . . . .
H47B H 0.935397 0.881798 0.625938 0.205 Uiso 1 1 calc GR . . . .
H47C H 0.932698 0.794425 0.624622 0.205 Uiso 1 1 calc GR . . . .
C35 C 0.6486(8) 0.7041(8) 0.71276(11) 0.147(4) Uani 1 1 d . . . . .
H35 H 0.632329 0.653958 0.707987 0.176 Uiso 1 1 calc R . . . .
C33 C 0.6295(8) 0.7799(11) 0.73097(10) 0.151(4) Uani 1 1 d . . . . .
H33 H 0.597720 0.780373 0.738384 0.181 Uiso 1 1 calc R . . . .
C85 C 0.8047(7) 0.6135(6) 0.46993(10) 0.129(3) Uani 1 1 d . . . . .
H85 H 0.812872 0.570657 0.466392 0.154 Uiso 1 1 calc R . . . .
C3 C 1.1342(7) 0.7432(7) 0.69042(11) 0.135(3) Uani 1 1 d . . . . .
H3 H 1.183866 0.742658 0.688295 0.162 Uiso 1 1 calc R . . . .
F1 F 0.9521(5) 0.0330(5) 0.71527(11) 0.234(4) Uani 1 1 d D U . . .
C80 C 0.8527(9) 0.6595(8) 0.48118(11) 0.147(4) Uani 1 1 d . . . . .
C9 C 1.3340(9) 0.9421(9) 0.65072(11) 0.158(4) Uani 1 1 d . . . . .
H9 H 1.353183 0.928062 0.658550 0.189 Uiso 1 1 calc R . . . .
C57 C 1.2521(8) 0.3104(7) 0.59318(9) 0.142(4) Uani 1 1 d . . . . .
H57 H 1.240517 0.285860 0.584550 0.170 Uiso 1 1 calc R . . . .
C94 C 0.4849(7) 0.4696(7) 0.40049(11) 0.156(4) Uani 1 1 d . . . . .
H94A H 0.506152 0.487437 0.391404 0.233 Uiso 1 1 calc GR . . . .
H94B H 0.473810 0.511012 0.404622 0.233 Uiso 1 1 calc GR . . . .
H94C H 0.433243 0.415662 0.400135 0.233 Uiso 1 1 calc GR . . . .
B2 B 1.333333 0.666667 0.53883(17) 0.121(6) Uani 1 3 d S T P . .
C54 C 1.1160(7) 0.3706(6) 0.58007(11) 0.134(3) Uani 1 1 d . . . . .
C22 C 1.3120(7) 1.2108(7) 0.56395(11) 0.151(4) Uani 1 1 d . . . . .
H22A H 1.325786 1.184074 0.556712 0.226 Uiso 1 1 calc GR . . . .
H22B H 1.361626 1.244148 0.569432 0.226 Uiso 1 1 calc GR . . . .
H22C H 1.292822 1.246964 0.560133 0.226 Uiso 1 1 calc GR . . . .
C34 C 0.6002(6) 0.7061(9) 0.72434(10) 0.143(4) Uani 1 1 d . . . . .
H34 H 0.550450 0.657821 0.727069 0.171 Uiso 1 1 calc R . . . .
C23 C 1.1223(7) 1.2001(7) 0.55836(10) 0.150(3) Uani 1 1 d . . . . .
H23A H 1.100164 1.207879 0.549920 0.224 Uiso 1 1 calc GR . . . .
H23B H 1.176408 1.249501 0.560206 0.224 Uiso 1 1 calc GR . . . .
H23C H 1.083480 1.191937 0.565626 0.224 Uiso 1 1 calc GR . . . .
C58 C 1.3115(8) 0.3045(7) 0.60158(11) 0.144(3) Uani 1 1 d . . . . .
H58 H 1.342458 0.280383 0.598202 0.173 Uiso 1 1 calc R . . . .
C2 C 1.0867(9) 0.6997(7) 0.70206(10) 0.144(4) Uani 1 1 d . . . . .
H2 H 1.104774 0.670909 0.707765 0.173 Uiso 1 1 calc R . . . .
C81 C 0.8429(11) 0.7246(9) 0.48604(11) 0.173(5) Uani 1 1 d . . . . .
H81 H 0.876967 0.757963 0.493188 0.207 Uiso 1 1 calc R . . . .
C82 C 0.7827(9) 0.7414(7) 0.48043(11) 0.152(4) Uani 1 1 d . . . . .
H82 H 0.773682 0.783381 0.484131 0.182 Uiso 1 1 calc R . . . .
C46 C 0.9128(8) 0.6903(7) 0.64664(11) 0.163(4) Uani 1 1 d . . . . .
H46A H 0.880650 0.677544 0.638337 0.245 Uiso 1 1 calc GR . . . .
H46B H 0.890932 0.639780 0.652119 0.245 Uiso 1 1 calc GR . . . .
H46C H 0.971418 0.710353 0.644532 0.245 Uiso 1 1 calc GR . . . .
C10 C 1.3878(9) 0.9866(11) 0.64085(14) 0.187(5) Uani 1 1 d . . . . .
H10 H 1.444818 1.002127 0.641641 0.224 Uiso 1 1 calc R . . . .
C79 C 0.9172(11) 0.6443(9) 0.48680(12) 0.159(5) Uani 1 1 d . . . . .
C25 C 0.7761(13) 1.1628(11) 0.77336(17) 0.196(6) Uani 1 1 d . . . . .
H25 H 0.782292 1.202071 0.780010 0.235 Uiso 1 1 calc R . . . .
C27 C 0.7103(10) 1.0865(10) 0.75276(12) 0.172(5) Uani 1 1 d . . . . .
H27 H 0.672182 1.074207 0.745609 0.206 Uiso 1 1 calc R . . . .
C78 C 0.9744(12) 0.6365(9) 0.49096(13) 0.174(5) Uani 1 1 d . . . . .
B1 B 1.000000 0.000000 0.7112(2) 0.200(11) Uani 1 3 d DS TU P . .
C26 C 0.7197(10) 1.1461(11) 0.76260(18) 0.186(5) Uani 1 1 d . . . . .
H26 H 0.688812 1.174288 0.761990 0.223 Uiso 1 1 calc R . . . .
F2 F 1.000000 0.000000 0.6977(2) 0.434(17) Uani 1 3 d DS TU P . .


_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
Ag1 N1 2.177(9) . ?
Ag1 N2 2.262(10) 6_566 ?
Ag1 C38 2.425(10) . ?
Ag1 C39 2.462(9) . ?
Ag2 N3 2.128(6) . ?
Ag2 N4 2.080(7) . ?
F3 B2 1.397(7) . ?
O2 C43 1.365(10) . ?
O2 C47 1.450(10) . ?
O4 C91 1.388(10) . ?
O4 C95 1.433(9) . ?
O3 C67 1.390(9) . ?
O3 C71 1.437(10) . ?
O1 C19 1.400(11) . ?
O1 C23 1.411(12) . ?
F4 B2 1.384(18) . ?
C72 C68 1.537(9) 3_775 ?
C72 C68 1.537(9) . ?
C72 C68 1.537(9) 2_755 ?
N1 C1 1.296(11) . ?
N1 C5 1.410(13) . ?
C92 C91 1.424(11) . ?
C92 C93 1.373(11) . ?
C92 C96 1.513(9) . ?
C44 C43 1.382(11) . ?
C44 C45 1.383(11) . ?
C44 C48 1.516(9) . ?
C91 C90 1.393(12) . ?
C64 C65 1.376(12) . ?
C64 C69 1.382(11) . ?
C64 C63 1.465(14) . ?
C43 C42 1.386(13) . ?
C67 C68 1.379(11) . ?
C67 C66 1.385(11) . ?
C19 C20 1.433(12) . ?
C19 C18 1.374(12) . ?
C93 C88 1.340(11) . ?
C16 C21 1.363(11) . ?
C16 C15 1.441(14) . ?
C16 C17 1.423(13) . ?
C68 C69 1.405(11) . ?
C65 C66 1.382(12) . ?
C20 C21 1.398(11) . ?
C20 C24 1.489(9) . ?
C88 C87 1.445(14) . ?
C88 C89 1.385(12) . ?
C45 C40 1.392(12) . ?
C60 C61 1.368(12) . ?
C60 C62 1.481(14) . ?
C60 C59 1.386(13) . ?
C63 C62 1.157(12) . ?
C90 C89 1.381(13) . ?
C90 C94 1.535(13) . ?
N3 C49 1.3900 . ?
N3 C53 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C52 C54 1.495(14) . ?
N2 C29 1.331(13) . ?
N2 C25 1.355(18) . ?
C66 C70 1.522(12) . ?
C12 C13 1.378(13) . ?
C12 C11 1.342(13) . ?
C12 C14 1.463(15) . ?
C8 C7 1.443(15) . ?
C8 C13 1.348(12) . ?
C8 C9 1.393(14) . ?
C40 C39 1.465(14) . ?
C40 C41 1.399(12) . ?
C61 C56 1.335(12) . ?
C4 C6 1.401(15) . ?
C4 C5 1.341(13) . ?
C4 C3 1.393(13) . ?
C7 C6 1.225(16) . ?
C87 C86 1.254(14) . ?
C1 C2 1.373(14) . ?
C56 C55 1.429(15) . ?
C56 C57 1.362(14) . ?
C11 C10 1.422(15) . ?
C15 C14 1.190(13) . ?
C38 C36 1.468(16) . ?
C38 C39 1.192(13) . ?
N4 C73 1.3900 . ?
N4 C77 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C76 C77 1.3900 . ?
C76 C78 1.423(19) . ?
C36 C37 1.390(14) . ?
C36 C35 1.399(14) . ?
C84 C86 1.380(14) . ?
C84 C83 1.369(13) . ?
C84 C85 1.374(13) . ?
C41 C42 1.372(13) . ?
C59 C58 1.379(12) . ?
C31 C32 1.414(16) . ?
C31 C30 1.171(15) . ?
C28 C29 1.392(15) . ?
C28 C30 1.418(17) . ?
C28 C27 1.350(15) . ?
C18 C17 1.380(13) . ?
C18 C22 1.528(13) . ?
C55 C54 1.150(14) . ?
C32 C37 1.374(13) . ?
C32 C33 1.367(15) . ?
C83 C82 1.414(14) . ?
C42 C46 1.564(13) . ?
C35 C34 1.447(15) . ?
C33 C34 1.337(15) . ?
C85 C80 1.394(15) . ?
C3 C2 1.410(14) . ?
F1 B1 1.341(8) . ?
C80 C81 1.366(16) . ?
C80 C79 1.439(19) . ?
C9 C10 1.324(16) . ?
C57 C58 1.402(14) . ?
C81 C82 1.387(17) . ?
C79 C78 1.188(19) . ?
C25 C26 1.39(2) . ?
C27 C26 1.395(17) . ?
B1 F2 1.319(17) . ?

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
N1 Ag1 N2 119.9(4) . 6_566 ?
N1 Ag1 C38 140.8(4) . . ?
N1 Ag1 C39 112.5(4) . . ?
N2 Ag1 C38 98.0(4) 6_566 . ?
N2 Ag1 C39 125.1(4) 6_566 . ?
C38 Ag1 C39 28.2(3) . . ?
N4 Ag2 N3 150.6(3) . . ?
C43 O2 C47 115.3(7) . . ?
C91 O4 C95 113.0(7) . . ?
C67 O3 C71 113.8(6) . . ?
C19 O1 C23 114.8(7) . . ?
C68 C72 C68 113.0(4) 3_775 2_755 ?
C68 C72 C68 113.0(4) 3_775 . ?
C68 C72 C68 113.0(4) 2_755 . ?
C1 N1 Ag1 118.9(8) . . ?
C1 N1 C5 115.9(9) . . ?
C5 N1 Ag1 124.7(8) . . ?
C91 C92 C96 119.2(8) . . ?
C93 C92 C91 116.3(8) . . ?
C93 C92 C96 124.4(9) . . ?
C43 C44 C45 118.4(9) . . ?
C43 C44 C48 120.4(8) . . ?
C45 C44 C48 121.1(9) . . ?
O4 C91 C92 118.2(9) . . ?
O4 C91 C90 120.4(9) . . ?
C90 C91 C92 121.2(8) . . ?
C65 C64 C69 120.0(8) . . ?
C65 C64 C63 121.3(9) . . ?
C69 C64 C63 118.6(9) . . ?
O2 C43 C44 119.1(9) . . ?
O2 C43 C42 119.9(9) . . ?
C44 C43 C42 120.8(9) . . ?
C68 C67 O3 118.4(8) . . ?
C68 C67 C66 122.0(8) . . ?
C66 C67 O3 119.6(8) . . ?
O1 C19 C20 116.9(9) . . ?
C18 C19 O1 120.2(9) . . ?
C18 C19 C20 122.7(9) . . ?
C88 C93 C92 123.6(8) . . ?
C21 C16 C15 122.4(9) . . ?
C21 C16 C17 120.6(8) . . ?
C17 C16 C15 117.0(10) . . ?
C67 C68 C72 119.2(8) . . ?
C67 C68 C69 118.9(8) . . ?
C69 C68 C72 121.6(8) . . ?
C64 C65 C66 121.7(8) . . ?
C19 C20 C24 121.5(9) . . ?
C21 C20 C19 117.0(9) . . ?
C21 C20 C24 121.5(8) . . ?
C16 C21 C20 120.9(8) . . ?
C64 C69 C68 119.5(8) . . ?
C93 C88 C87 119.5(9) . . ?
C93 C88 C89 119.6(8) . . ?
C89 C88 C87 120.8(9) . . ?
C92 C96 C92 112.1(5) 3_665 2_655 ?
C92 C96 C92 112.1(5) 2_655 . ?
C92 C96 C92 112.1(5) 3_665 . ?
C44 C45 C40 121.3(9) . . ?
C61 C60 C62 122.3(10) . . ?
C61 C60 C59 121.4(9) . . ?
C59 C60 C62 116.1(10) . . ?
C62 C63 C64 173.9(10) . . ?
C91 C90 C94 121.5(9) . . ?
C89 C90 C91 118.3(9) . . ?
C89 C90 C94 120.2(10) . . ?
C49 N3 Ag2 113.7(6) . . ?
C49 N3 C53 120.0 . . ?
C53 N3 Ag2 125.4(6) . . ?
N3 C49 C50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C50 C51 C52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 C54 124.8(8) . . ?
C53 C52 C54 115.2(8) . . ?
C52 C53 N3 120.0 . . ?
C29 N2 Ag1 124.1(10) . 6_566 ?
C29 N2 C25 117.3(13) . . ?
C25 N2 Ag1 115.9(12) . 6_566 ?
C67 C66 C70 121.2(8) . . ?
C65 C66 C67 117.9(8) . . ?
C65 C66 C70 120.9(9) . . ?
C13 C12 C14 120.9(11) . . ?
C11 C12 C13 119.2(9) . . ?
C11 C12 C14 119.9(10) . . ?
C13 C8 C7 122.3(11) . . ?
C13 C8 C9 120.2(10) . . ?
C9 C8 C7 117.6(10) . . ?
C20 C24 C20 113.4(5) 3_675 2_765 ?
C20 C24 C20 113.4(5) . 3_675 ?
C20 C24 C20 113.4(5) . 2_765 ?
C45 C40 C39 117.7(10) . . ?
C45 C40 C41 119.5(8) . . ?
C41 C40 C39 122.8(10) . . ?
C44 C48 C44 112.2(5) 2_765 3_675 ?
C44 C48 C44 112.2(5) 2_765 . ?
C44 C48 C44 112.2(5) 3_675 . ?
C56 C61 C60 121.9(10) . . ?
C5 C4 C6 121.0(10) . . ?
C5 C4 C3 116.0(10) . . ?
C3 C4 C6 122.9(10) . . ?
C6 C7 C8 174.5(11) . . ?
C86 C87 C88 174.2(10) . . ?
C8 C13 C12 121.2(10) . . ?
N1 C1 C2 124.1(10) . . ?
C7 C6 C4 175.9(11) . . ?
C61 C56 C55 123.7(12) . . ?
C61 C56 C57 118.8(10) . . ?
C57 C56 C55 117.4(10) . . ?
C63 C62 C60 176.2(11) . . ?
C12 C11 C10 119.5(11) . . ?
C14 C15 C16 176.3(11) . . ?
C4 C5 N1 125.6(9) . . ?
C36 C38 Ag1 106.5(6) . . ?
C39 C38 Ag1 77.7(7) . . ?
C39 C38 C36 175.4(11) . . ?
C73 N4 Ag2 120.0(7) . . ?
C73 N4 C77 120.0 . . ?
C77 N4 Ag2 119.7(7) . . ?
C74 C73 N4 120.0 . . ?
C73 C74 C75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C75 C76 C78 119.4(10) . . ?
C77 C76 C75 120.0 . . ?
C77 C76 C78 120.6(10) . . ?
C76 C77 N4 120.0 . . ?
C37 C36 C38 121.2(11) . . ?
C37 C36 C35 120.2(9) . . ?
C35 C36 C38 118.5(12) . . ?
C83 C84 C86 123.2(12) . . ?
C83 C84 C85 118.3(9) . . ?
C85 C84 C86 118.4(10) . . ?
C40 C39 Ag1 111.2(6) . . ?
C38 C39 Ag1 74.1(6) . . ?
C38 C39 C40 171.7(11) . . ?
C42 C41 C40 119.0(9) . . ?
C90 C89 C88 120.9(9) . . ?
C87 C86 C84 175.2(11) . . ?
C58 C59 C60 116.6(10) . . ?
C30 C31 C32 175.7(11) . . ?
C29 C28 C30 124.5(13) . . ?
C27 C28 C29 116.7(13) . . ?
C27 C28 C30 118.7(13) . . ?
N2 C29 C28 125.3(12) . . ?
C19 C18 C17 118.5(9) . . ?
C19 C18 C22 122.5(9) . . ?
C17 C18 C22 119.0(10) . . ?
C15 C14 C12 175.0(12) . . ?
C54 C55 C56 176.8(13) . . ?
C37 C32 C31 124.2(11) . . ?
C33 C32 C31 119.8(10) . . ?
C33 C32 C37 116.0(12) . . ?
C84 C83 C82 120.8(11) . . ?
C43 C42 C46 119.7(10) . . ?
C41 C42 C43 121.0(9) . . ?
C41 C42 C46 119.3(11) . . ?
C18 C17 C16 120.3(9) . . ?
C31 C30 C28 174.7(11) . . ?
C32 C37 C36 122.2(11) . . ?
C36 C35 C34 117.4(11) . . ?
C34 C33 C32 126.4(11) . . ?
C84 C85 C80 122.5(11) . . ?
C4 C3 C2 120.0(10) . . ?
C85 C80 C79 120.9(13) . . ?
C81 C80 C85 118.7(13) . . ?
C81 C80 C79 120.1(13) . . ?
C10 C9 C8 119.2(11) . . ?
C56 C57 C58 120.5(10) . . ?
F3 B2 F3 110.1(7) 3_775 . ?
F3 B2 F3 110.1(7) 3_775 2_755 ?
F3 B2 F3 110.1(7) 2_755 . ?
F4 B2 F3 108.8(7) . . ?
F4 B2 F3 108.8(7) . 3_775 ?
F4 B2 F3 108.8(7) . 2_755 ?
C55 C54 C52 172.9(12) . . ?
C33 C34 C35 117.7(11) . . ?
C59 C58 C57 120.6(10) . . ?
C1 C2 C3 118.3(10) . . ?
C80 C81 C82 120.7(12) . . ?
C81 C82 C83 119.0(11) . . ?
C9 C10 C11 120.7(12) . . ?
C78 C79 C80 175.6(17) . . ?
N2 C25 C26 121.2(16) . . ?
C28 C27 C26 120.6(14) . . ?
C79 C78 C76 176.8(16) . . ?
F1 B1 F1 111.4(10) 2_645 . ?
F1 B1 F1 111.4(10) 2_645 3_765 ?
F1 B1 F1 111.4(10) 3_765 . ?
F2 B1 F1 107.5(10) . . ?
F2 B1 F1 107.5(10) . 2_645 ?
F2 B1 F1 107.5(10) . 3_765 ?
C25 C26 C27 118.9(14) . . ?

_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 -0.419 -0.872 -0.375 8225.2 2246.7 ?
2 0.000 0.000 0.250 81.3 15.7 ?
3 0.000 0.000 0.750 81.3 15.8 ?
4 0.333 0.667 0.638 7.4 0.0 ?
5 0.333 0.667 0.862 7.4 0.0 ?
6 0.667 0.333 0.138 7.4 0.0 ?
7 0.667 0.333 0.362 7.4 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_KY047-3deg-crystal02_a
_database_code_depnum_ccdc_archive 'CCDC 1999249'
loop_
_audit_author_name
_audit_author_address
'Yuya Domoto'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-07-05 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_KY047-3deg-crystal02_a 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Repeated experiments for different crystals always gave 
low resolution diffraction data, which is unavoidable due to
the disordered nature of the crystal solvent.
;
_vrf_PLAT084_KY047-3deg-crystal02_a 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................
RESPONSE: Diethyleneglycol side chains were severely disordered, thus only the 
initial several atoms could be assigned. This situation resulted in relatively high wR2 value.
;
_vrf_PLAT602_KY047-3deg-crystal02_a 
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure
RESPONSE: Only the initial several atoms of the diethyleneglycol chains could be 
definitively located because of severe disorder of the remainder of the side chains. 
Mainly due to this problem, relatively large voids remained.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C1328 H819 B10.30 Cu24 F41.20 N54 O130'
_chemical_formula_weight         22030.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0074 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0135 0.0071 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0225 0.0128 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -0.0744 2.2856 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0038 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0348 0.0215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   67.657(10)
_cell_length_b                   38.962(10)
_cell_length_c                   67.631(10)
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 109.4650(10)
_cell_angle_gamma                90.0000(10)
_cell_volume                     168089(56)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8871
_cell_measurement_theta_min      0.862
_cell_measurement_theta_max      23.987

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.871
_exptl_crystal_F_000             45293
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.869
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.000
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'SPring-8 BL26B1'
_diffrn_measurement_device_type  'EIGER 4M DECTRIS'
_diffrn_measurement_method       'Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            156947
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_av_R_equivalents  0.1240
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         0.862
_diffrn_reflns_theta_max         23.987
_diffrn_reflns_theta_full        23.987
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             45656
_reflns_number_gt                21181
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'XDS and BSS (SPring-8)'
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         45656
_refine_ls_number_parameters     7052
_refine_ls_number_restraints     12197
_refine_ls_R_factor_all          0.2584
_refine_ls_R_factor_gt           0.1723
_refine_ls_wR_factor_ref         0.4699
_refine_ls_wR_factor_gt          0.4172
_refine_ls_goodness_of_fit_ref   1.562
_refine_ls_restrained_S_all      1.408
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001

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
Cu1 Cu 0.47119(5) 0.87256(8) 0.32921(6) 0.1295(13) Uani 1 1 d . U . . .
Cu2 Cu 0.45915(5) 0.88915(8) 0.43267(6) 0.1367(13) Uani 1 1 d . . . . .
Cu3 Cu 0.49649(5) 0.73450(8) 0.41597(6) 0.1303(13) Uani 1 1 d . U . . .
Cu4 Cu 0.34251(5) 0.91960(9) 0.41595(6) 0.1311(13) Uani 1 1 d . U . . .
Cu5 Cu 0.24271(5) 0.85582(8) 0.32921(6) 0.1282(13) Uani 1 1 d . . . . .
Cu6 Cu 0.29225(5) 0.77786(8) 0.43278(6) 0.1363(13) Uani 1 1 d . U . . .
Cu7 Cu 0.38533(6) 0.77719(9) 0.23684(6) 0.1408(13) Uani 1 1 d . U . . .
Cu8 Cu 0.31434(6) 0.65171(9) 0.23674(6) 0.1408(14) Uani 1 1 d . U . . .
Cu9 Cu 0.28716(6) 0.82096(9) 0.23673(6) 0.1401(13) Uani 1 1 d . U . . .
Cu10 Cu 0.43139(6) 0.58309(8) 0.43285(6) 0.1369(14) Uani 1 1 d . . . . .
Cu11 Cu 0.32691(6) 0.59614(8) 0.41595(6) 0.1307(13) Uani 1 1 d . . . . .
Cu12 Cu 0.36531(5) 0.52153(8) 0.32922(6) 0.1290(13) Uani 1 1 d . . . . .
O9A O -0.0053(5) 0.6956(8) 0.1795(6) 0.271(13) Uani 1 1 d . U . . .
O10A O 0.0950(6) 0.8352(10) 0.3237(5) 0.354(14) Uani 1 1 d D U . . .
O9F O 0.2809(3) 0.7947(5) 0.0214(3) 0.135(6) Uani 1 1 d . U . . .
C1A C -0.0440(5) 0.3890(9) 0.2804(7) 0.175(11) Uani 1 1 d . U . . .
H1A H -0.048673 0.365862 0.279732 0.210 Uiso 1 1 calc R U . . .
O1A O -0.0604(4) 0.7483(8) 0.1769(6) 0.270(13) Uani 1 1 d D U . . .
N1A N -0.0330(4) 0.4026(7) 0.2996(5) 0.156(8) Uani 1 1 d . U . . .
O2A O 0.0323(5) 0.6005(9) 0.3220(5) 0.365(16) Uani 1 1 d D U . . .
N2A N -0.1328(4) 0.9987(6) 0.2997(4) 0.142(8) Uani 1 1 d . U . . .
C2A C -0.0487(6) 0.4078(10) 0.2620(6) 0.190(11) Uani 1 1 d . U . . .
H2A H -0.056268 0.397700 0.248837 0.228 Uiso 1 1 calc R U . . .
C3A C -0.0426(6) 0.4391(10) 0.2631(6) 0.187(11) Uani 1 1 d . U . . .
H3A H -0.045542 0.452067 0.250570 0.224 Uiso 1 1 calc R U . . .
N3A N 0.2159(4) 0.8501(6) 0.2994(4) 0.142(7) Uani 1 1 d . U . . .
C4A C -0.0321(6) 0.4544(8) 0.2816(7) 0.179(10) Uani 1 1 d D U . . .
O5A O -0.0076(5) 0.8046(7) 0.1761(6) 0.258(11) Uani 1 1 d . U . . .
C5A C -0.0266(5) 0.4334(9) 0.2999(6) 0.166(10) Uani 1 1 d . U . . .
H5A H -0.017779 0.442790 0.312794 0.199 Uiso 1 1 calc R U . . .
O6A O -0.0532(7) 0.8117(10) 0.3225(6) 0.357(14) Uani 1 1 d D U . . .
C6A C -0.0258(6) 0.4897(7) 0.2834(6) 0.198(11) Uani 1 1 d D U . . .
C7A C -0.0203(5) 0.5195(6) 0.2856(6) 0.215(12) Uani 1 1 d D U . . .
C8A C -0.0118(4) 0.5536(5) 0.2869(4) 0.225(12) Uani 1 1 d DG U . . .
C9A C -0.0213(3) 0.5782(7) 0.2718(4) 0.220(12) Uani 1 1 d DG U . . .
H9A H -0.033749 0.572794 0.260663 0.264 Uiso 1 1 calc R U . . .
C10A C -0.0125(4) 0.6107(6) 0.2731(4) 0.229(12) Uani 1 1 d G U . . .
C11A C 0.0057(5) 0.6187(5) 0.2895(5) 0.279(15) Uani 1 1 d G U . . .
H11A H 0.011735 0.640897 0.290370 0.334 Uiso 1 1 calc R U . . .
C12A C 0.0153(4) 0.5940(7) 0.3045(4) 0.303(15) Uani 1 1 d DG U . . .
C13A C 0.0065(4) 0.5615(6) 0.3032(4) 0.260(15) Uani 1 1 d DG U . . .
H13A H 0.012990 0.544622 0.313454 0.312 Uiso 1 1 calc R U . . .
C14A C -0.0216(7) 0.6371(10) 0.2582(8) 0.235(14) Uani 1 1 d . U . . .
C15A C -0.0294(6) 0.6599(10) 0.2475(8) 0.227(13) Uani 1 1 d . U . . .
C16A C -0.0379(5) 0.6838(6) 0.2301(4) 0.215(11) Uani 1 1 d G U . . .
C17A C -0.0238(3) 0.7031(7) 0.2238(4) 0.201(11) Uani 1 1 d G U . . .
H17A H -0.009154 0.701496 0.231214 0.241 Uiso 1 1 calc R U . . .
C18A C -0.0310(4) 0.7247(6) 0.2065(5) 0.196(10) Uani 1 1 d G U . . .
C19A C -0.0524(5) 0.7271(6) 0.1956(4) 0.240(12) Uani 1 1 d G U . . .
C20A C -0.0665(3) 0.7078(7) 0.2020(5) 0.250(13) Uani 1 1 d G U . . .
C21A C -0.0592(4) 0.6861(6) 0.2192(5) 0.245(13) Uani 1 1 d G U . . .
H21A H -0.068854 0.672926 0.223553 0.294 Uiso 1 1 calc R U . . .
C22A C -0.0667(9) 0.7297(13) 0.1575(7) 0.36(3) Uani 1 1 d D U . . .
H22A H -0.071863 0.745783 0.145730 0.544 Uiso 1 1 calc R U . . .
H22B H -0.054624 0.717083 0.156185 0.544 Uiso 1 1 calc R U . . .
H22C H -0.077834 0.713420 0.157178 0.544 Uiso 1 1 calc R U . . .
C23A C -0.0911(5) 0.7082(9) 0.1902(8) 0.30(2) Uani 1 1 d . U . . .
H23A H -0.097940 0.692715 0.197333 0.451 Uiso 1 1 calc R U . . .
H23B H -0.096455 0.731537 0.190229 0.451 Uiso 1 1 calc R U . . .
H23C H -0.094125 0.700514 0.175653 0.451 Uiso 1 1 calc R U . . .
C29A C -0.1435(6) 1.0114(8) 0.2804(6) 0.163(10) Uani 1 1 d . U . . .
H29A H -0.153465 1.028964 0.279468 0.195 Uiso 1 1 calc R U . . .
C30A C -0.1408(6) 1.0006(9) 0.2623(6) 0.183(10) Uani 1 1 d . U . . .
H30A H -0.148528 1.010820 0.249258 0.220 Uiso 1 1 calc R U . . .
C31A C -0.1275(6) 0.9759(9) 0.2632(6) 0.189(11) Uani 1 1 d . U . . .
H31A H -0.125555 0.967808 0.250683 0.227 Uiso 1 1 calc R U . . .
C32A C -0.1158(6) 0.9611(9) 0.2830(7) 0.170(9) Uani 1 1 d . U . . .
C33A C -0.1205(5) 0.9727(8) 0.2997(5) 0.156(9) Uani 1 1 d . U . . .
H33A H -0.114205 0.961093 0.312634 0.188 Uiso 1 1 calc R U . . .
C34A C -0.1009(7) 0.9347(9) 0.2846(6) 0.191(11) Uani 1 1 d . U . . .
C35A C -0.0874(7) 0.9135(10) 0.2860(7) 0.220(12) Uani 1 1 d . U . . .
C36A C -0.0735(4) 0.8852(6) 0.2877(5) 0.231(11) Uani 1 1 d G U . . .
C37A C -0.0646(4) 0.8788(6) 0.2723(4) 0.228(11) Uani 1 1 d G U . . .
H37A H -0.067288 0.893866 0.260677 0.273 Uiso 1 1 calc R U . . .
C38A C -0.0519(4) 0.8502(8) 0.2739(4) 0.233(11) Uani 1 1 d G U . . .
C39A C -0.0480(4) 0.8281(6) 0.2909(6) 0.267(12) Uani 1 1 d G U . . .
H39A H -0.039287 0.808591 0.291929 0.321 Uiso 1 1 calc R U . . .
C40A C -0.0569(5) 0.8345(7) 0.3063(4) 0.284(12) Uani 1 1 d DG U . . .
C41A C -0.0696(5) 0.8631(8) 0.3047(4) 0.259(12) Uani 1 1 d G U . . .
H41A H -0.075707 0.867476 0.315292 0.311 Uiso 1 1 calc R U . . .
C42A C -0.0415(7) 0.8438(9) 0.2583(8) 0.227(11) Uani 1 1 d . U . . .
C43A C -0.0319(7) 0.8384(9) 0.2460(9) 0.218(11) Uani 1 1 d . U . . .
C44A C -0.0273(6) 0.8275(11) 0.2274(8) 0.209(10) Uani 1 1 d . U . . .
C45A C -0.0264(6) 0.7951(9) 0.2228(7) 0.200(10) Uani 1 1 d . U . . .
H45A H -0.031262 0.777596 0.229860 0.240 Uiso 1 1 calc R U . . .
C46A C -0.0184(5) 0.7878(9) 0.2082(7) 0.193(9) Uani 1 1 d . U . . .
C47A C -0.0128(7) 0.8122(12) 0.1945(9) 0.231(10) Uani 1 1 d . U . . .
C48A C -0.0137(7) 0.8483(11) 0.2007(9) 0.244(11) Uani 1 1 d . U . . .
C49A C -0.0191(6) 0.8550(9) 0.2193(8) 0.231(11) Uani 1 1 d . U . . .
H49A H -0.017201 0.876978 0.225664 0.277 Uiso 1 1 calc R U . . .
C50A C -0.0254(10) 0.8142(16) 0.1546(10) 0.38(3) Uani 1 1 d . U . . .
H50A H -0.020668 0.808301 0.142817 0.565 Uiso 1 1 calc R U . . .
H50B H -0.038219 0.801380 0.153398 0.565 Uiso 1 1 calc R U . . .
H50C H -0.028334 0.838901 0.154293 0.565 Uiso 1 1 calc R U . . .
C51A C -0.0089(7) 0.8778(9) 0.1867(8) 0.32(2) Uani 1 1 d . U . . .
H51A H -0.005610 0.867532 0.174982 0.479 Uiso 1 1 calc R U . . .
H51B H -0.021191 0.892736 0.181326 0.479 Uiso 1 1 calc R U . . .
H51C H 0.003098 0.891417 0.195296 0.479 Uiso 1 1 calc R U . . .
C57A C 0.2174(5) 0.8498(8) 0.2803(6) 0.164(9) Uani 1 1 d . U . . .
H57A H 0.230991 0.854864 0.279775 0.196 Uiso 1 1 calc R U . . .
C58A C 0.2029(6) 0.8435(9) 0.2619(6) 0.186(10) Uani 1 1 d . U . . .
H58A H 0.205416 0.844140 0.248935 0.224 Uiso 1 1 calc R U . . .
C59A C 0.1835(6) 0.8357(10) 0.2639(7) 0.199(11) Uani 1 1 d . U . . .
H59A H 0.172094 0.830724 0.251520 0.239 Uiso 1 1 calc R U . . .
C60A C 0.1801(7) 0.8349(9) 0.2828(7) 0.182(10) Uani 1 1 d . U . . .
C61A C 0.1968(5) 0.8435(7) 0.3001(6) 0.156(9) Uani 1 1 d . U . . .
H61A H 0.194671 0.844897 0.313224 0.187 Uiso 1 1 calc R U . . .
C62A C 0.1599(7) 0.8263(10) 0.2849(6) 0.209(11) Uani 1 1 d . U . . .
C63A C 0.1431(7) 0.8168(10) 0.2875(7) 0.222(12) Uani 1 1 d . U . . .
C64A C 0.1224(3) 0.8122(7) 0.2878(5) 0.221(11) Uani 1 1 d G U . . .
C65A C 0.1073(5) 0.7935(6) 0.2726(4) 0.224(12) Uani 1 1 d G U . . .
H65A H 0.110394 0.784032 0.261075 0.269 Uiso 1 1 calc R U . . .
C66A C 0.0875(4) 0.7887(6) 0.2744(4) 0.237(11) Uani 1 1 d G U . . .
C67A C 0.0830(4) 0.8026(8) 0.2913(6) 0.267(13) Uani 1 1 d G U . . .
H67A H 0.069497 0.799369 0.292445 0.321 Uiso 1 1 calc R U . . .
C68A C 0.0981(6) 0.8213(7) 0.3064(4) 0.288(12) Uani 1 1 d DG U . . .
C69A C 0.1178(5) 0.8261(6) 0.3047(4) 0.254(12) Uani 1 1 d G U . . .
H69A H 0.128185 0.838867 0.315087 0.304 Uiso 1 1 calc R U . . .
C70A C 0.0731(6) 0.7696(10) 0.2596(8) 0.231(13) Uani 1 1 d . U . . .
C71A C 0.0594(6) 0.7532(9) 0.2467(8) 0.217(12) Uani 1 1 d . U . . .
C72A C 0.0422(4) 0.7372(6) 0.2297(4) 0.206(11) Uani 1 1 d G U . . .
C73A C 0.0220(4) 0.7506(5) 0.2235(4) 0.199(11) Uani 1 1 d G U . . .
H73A H 0.018965 0.769534 0.230894 0.239 Uiso 1 1 calc R U . . .
C74A C 0.0063(3) 0.7363(7) 0.2067(5) 0.197(10) Uani 1 1 d G U . . .
C75A C 0.0108(4) 0.7086(7) 0.1959(4) 0.234(11) Uani 1 1 d G U . . .
C76A C 0.0310(5) 0.6952(5) 0.2020(5) 0.239(12) Uani 1 1 d G U . . .
C77A C 0.0467(3) 0.7095(6) 0.2189(5) 0.236(12) Uani 1 1 d G U . . .
H77A H 0.060462 0.700267 0.223116 0.283 Uiso 1 1 calc R U . . .
C78A C -0.0023(9) 0.7085(17) 0.1614(10) 0.36(3) Uani 1 1 d . U . . .
H78D H -0.013471 0.699884 0.148979 0.539 Uiso 1 1 calc R U . . .
H78X H -0.002814 0.733604 0.161560 0.539 Uiso 1 1 calc R U . . .
H78C H 0.011313 0.700988 0.160856 0.539 Uiso 1 1 calc R U . . .
C79A C 0.0364(6) 0.6649(9) 0.1889(8) 0.30(2) Uani 1 1 d . U . . .
H79D H 0.051147 0.658435 0.195277 0.454 Uiso 1 1 calc R U . . .
H79X H 0.027499 0.644965 0.188869 0.454 Uiso 1 1 calc R U . . .
H79C H 0.033796 0.672500 0.174445 0.454 Uiso 1 1 calc R U . . .
C85A C -0.0161(5) 0.7504(8) 0.2000(6) 0.195(8) Uani 1 1 d . U . . .
H85A H -0.021337 0.751487 0.184301 0.234 Uiso 1 1 calc R U . . .
C83D C 0.3317(12) 0.4131(18) 0.2816(10) 0.34(2) Uani 1 1 d . U . . .
O82Z O 0.4393(8) 0.9243(12) 0.4646(9) 0.45(3) Uiso 1 1 d . . . . .
N1B N 0.2632(3) 0.7616(6) 0.4145(4) 0.137(7) Uani 1 1 d . U . . .
C1B C 0.2586(5) 0.7290(8) 0.4115(6) 0.171(10) Uani 1 1 d . U . . .
H1B H 0.269547 0.712552 0.416285 0.205 Uiso 1 1 calc R U . . .
O1B O 0.1501(4) 1.0297(5) 0.4774(4) 0.177(7) Uani 1 1 d . U . . .
O2B O 0.1551(4) 0.8947(6) 0.3295(3) 0.214(8) Uani 1 1 d D U . . .
N2B N 0.3496(4) 0.9061(5) 0.4459(4) 0.127(7) Uani 1 1 d . U . . .
C2B C 0.2389(5) 0.7180(9) 0.4019(6) 0.192(12) Uani 1 1 d . U . . .
H2B H 0.235691 0.694179 0.400104 0.231 Uiso 1 1 calc R U . . .
O3B O 0.1498(8) 0.9379(12) 0.2940(7) 0.352(16) Uani 1 1 d D U . . .
N3B N 0.2572(3) 0.9001(5) 0.3271(4) 0.123(6) Uani 1 1 d . U . . .
C3B C 0.2235(5) 0.7425(8) 0.3948(6) 0.186(11) Uani 1 1 d . U . . .
H3B H 0.209665 0.735035 0.387412 0.223 Uiso 1 1 calc R U . . .
C4B C 0.2270(6) 0.7768(9) 0.3978(5) 0.151(9) Uani 1 1 d . U . . .
O5B O 0.1968(3) 1.1012(4) 0.4905(3) 0.146(6) Uani 1 1 d . U . . .
C5B C 0.2471(5) 0.7850(7) 0.4073(5) 0.129(8) Uani 1 1 d . U . . .
H5B H 0.250593 0.808692 0.409114 0.155 Uiso 1 1 calc R U . . .
O6B O 0.2632(5) 0.8267(5) 0.5190(5) 0.254(10) Uani 1 1 d D U . . .
C6B C 0.2112(5) 0.8021(9) 0.3911(5) 0.142(9) Uani 1 1 d . U . . .
C7B C 0.1985(5) 0.8266(8) 0.3847(5) 0.143(9) Uani 1 1 d . U . . .
O9B O 0.1542(4) 1.0980(5) 0.4325(4) 0.185(8) Uani 1 1 d . U . . .
O10B O 0.3184(3) 1.0766(5) 0.4250(4) 0.201(8) Uani 1 1 d D U . . .
C8B C 0.1850(2) 0.8543(4) 0.3783(4) 0.141(8) Uani 1 1 d G U . . .
C9B C 0.1815(3) 0.8756(5) 0.3933(2) 0.135(8) Uani 1 1 d G U . . .
H9B H 0.187820 0.870560 0.407788 0.162 Uiso 1 1 calc R U . . .
C10B C 0.1687(3) 0.9042(5) 0.3871(3) 0.137(8) Uani 1 1 d G U . . .
C11B C 0.1594(3) 0.9116(4) 0.3659(4) 0.146(8) Uani 1 1 d G U . . .
H11B H 0.150625 0.931161 0.361600 0.175 Uiso 1 1 calc R U . . .
C12B C 0.1629(3) 0.8903(6) 0.3509(2) 0.165(9) Uani 1 1 d DG U . . .
C13B C 0.1758(3) 0.8617(5) 0.3571(3) 0.149(8) Uani 1 1 d G U . . .
H13B H 0.178185 0.847102 0.346903 0.179 Uiso 1 1 calc R U . . .
C14B C 0.1645(5) 0.9270(8) 0.4027(5) 0.147(9) Uani 1 1 d . U . . .
C15B C 0.1613(5) 0.9443(8) 0.4151(6) 0.148(9) Uani 1 1 d . U . . .
C16B C 0.1589(5) 0.9668(9) 0.4317(5) 0.148(8) Uani 1 1 d . U . . .
C17B C 0.1705(4) 0.9968(7) 0.4367(5) 0.137(8) Uani 1 1 d . U . . .
H17B H 0.179995 1.003098 0.429622 0.164 Uiso 1 1 calc R U . . .
C18B C 0.1677(5) 1.0177(8) 0.4525(5) 0.132(7) Uani 1 1 d . U . . .
C19B C 0.1526(6) 1.0076(9) 0.4606(6) 0.161(8) Uani 1 1 d . U . . .
C20B C 0.1413(6) 0.9793(10) 0.4569(6) 0.182(9) Uani 1 1 d . U . . .
C21B C 0.1444(5) 0.9568(9) 0.4417(6) 0.179(9) Uani 1 1 d . U . . .
H21B H 0.137069 0.935676 0.438304 0.215 Uiso 1 1 calc R U . . .
C22B C 0.1313(6) 1.0532(10) 0.4690(7) 0.245(17) Uani 1 1 d . U . . .
H22G H 0.129999 1.067551 0.480445 0.367 Uiso 1 1 calc R U . . .
H22E H 0.133131 1.067943 0.458013 0.367 Uiso 1 1 calc R U . . .
H22F H 0.118550 1.039418 0.463189 0.367 Uiso 1 1 calc R U . . .
C23B C 0.1273(6) 0.9644(9) 0.4682(6) 0.249(17) Uani 1 1 d . U . . .
H23D H 0.121075 0.942873 0.461463 0.373 Uiso 1 1 calc R U . . .
H23E H 0.135616 0.959914 0.482907 0.373 Uiso 1 1 calc R U . . .
H23F H 0.116090 0.980755 0.467646 0.373 Uiso 1 1 calc R U . . .
C24B C 0.1428(8) 0.9283(13) 0.3210(8) 0.277(14) Uani 1 1 d . U . . .
C24A C 0.0443(9) 0.6317(11) 0.3285(11) 0.41(2) Uani 1 1 d D U . . .
C25B C 0.1315(9) 0.9219(15) 0.2961(9) 0.317(17) Uani 1 1 d D U . . .
C25A C 0.0653(10) 0.6266(17) 0.3465(12) 0.50(4) Uani 1 1 d D U . . .
C24I C 0.4357(10) 0.8078(12) 0.5206(10) 0.377(18) Uani 1 1 d D U . . .
C26B C 0.1655(10) 0.9241(18) 0.2864(10) 0.364(19) Uani 1 1 d D U . . .
C25I C 0.4284(11) 0.8352(14) 0.5332(8) 0.42(3) Uani 1 1 d D U . . .
O4B O 0.2020(8) 0.9537(13) 0.2983(9) 0.46(3) Uani 1 1 d D U . . .
C27B C 0.1850(10) 0.9380(16) 0.2824(10) 0.36(2) Uani 1 1 d D U . . .
C29B C 0.3686(5) 0.9017(7) 0.4566(5) 0.133(8) Uani 1 1 d . U . . .
H29B H 0.378912 0.904788 0.450060 0.159 Uiso 1 1 calc R U . . .
C30B C 0.3752(5) 0.8923(8) 0.4779(5) 0.159(9) Uani 1 1 d . U . . .
H30B H 0.389558 0.888913 0.485800 0.190 Uiso 1 1 calc R U . . .
C31B C 0.3592(5) 0.8881(7) 0.4872(5) 0.154(9) Uani 1 1 d . U . . .
H31B H 0.362397 0.882559 0.501604 0.185 Uiso 1 1 calc R U . . .
C32B C 0.3378(5) 0.8928(6) 0.4735(5) 0.122(7) Uani 1 1 d . U . . .
C33B C 0.3346(5) 0.9003(6) 0.4541(5) 0.115(7) Uani 1 1 d . U . . .
H33B H 0.320500 0.901670 0.445003 0.138 Uiso 1 1 calc R U . . .
C34B C 0.3227(5) 0.8903(7) 0.4844(5) 0.128(8) Uani 1 1 d . U . . .
C35B C 0.3074(5) 0.8890(6) 0.4902(4) 0.126(8) Uani 1 1 d . U . . .
C36B C 0.2899(3) 0.8882(5) 0.4980(3) 0.124(7) Uani 1 1 d G U . . .
C37B C 0.2782(3) 0.9179(4) 0.4971(3) 0.113(7) Uani 1 1 d G U . . .
H37B H 0.281608 0.938271 0.491237 0.135 Uiso 1 1 calc R U . . .
C38B C 0.2616(3) 0.9177(4) 0.5048(3) 0.136(8) Uani 1 1 d G U . . .
C39B C 0.2566(3) 0.8878(6) 0.5134(3) 0.167(9) Uani 1 1 d G U . . .
H39B H 0.245269 0.887668 0.518705 0.201 Uiso 1 1 calc R U . . .
C40B C 0.2683(4) 0.8582(4) 0.5143(3) 0.183(9) Uani 1 1 d DG U . . .
C41B C 0.2850(3) 0.8584(4) 0.5065(3) 0.157(9) Uani 1 1 d G U . . .
H41B H 0.292938 0.838099 0.507133 0.188 Uiso 1 1 calc R U . . .
C42B C 0.2502(5) 0.9531(8) 0.5036(5) 0.144(9) Uani 1 1 d . U . . .
C43B C 0.2398(5) 0.9775(9) 0.5010(5) 0.150(9) Uani 1 1 d . U . . .
C44B C 0.2291(5) 1.0079(9) 0.4992(5) 0.129(8) Uani 1 1 d . U . . .
C45B C 0.2112(5) 1.0132(7) 0.4823(5) 0.126(8) Uani 1 1 d . U . . .
H45B H 0.206361 0.994690 0.472742 0.151 Uiso 1 1 calc R U . . .
C46B C 0.1994(5) 1.0443(7) 0.4780(5) 0.121(7) Uani 1 1 d . U . . .
C47B C 0.2081(6) 1.0706(8) 0.4943(6) 0.133(8) Uani 1 1 d . U . . .
C48B C 0.2256(6) 1.0679(9) 0.5108(6) 0.137(8) Uani 1 1 d . U . . .
C49B C 0.2361(5) 1.0353(7) 0.5139(5) 0.139(8) Uani 1 1 d . U . . .
H49B H 0.247997 1.031836 0.526042 0.166 Uiso 1 1 calc R U . . .
C50B C 0.1821(5) 1.1048(6) 0.5012(5) 0.174(12) Uani 1 1 d . U . . .
H50G H 0.174980 1.126940 0.497557 0.262 Uiso 1 1 calc R U . . .
H50E H 0.171779 1.086209 0.496939 0.262 Uiso 1 1 calc R U . . .
H50F H 0.189413 1.103654 0.516319 0.262 Uiso 1 1 calc R U . . .
C51B C 0.2346(5) 1.0938(7) 0.5267(5) 0.176(11) Uani 1 1 d . U . . .
H51G H 0.247475 1.084988 0.536970 0.264 Uiso 1 1 calc R U . . .
H51E H 0.237782 1.114454 0.520020 0.264 Uiso 1 1 calc R U . . .
H51F H 0.224504 1.099589 0.533752 0.264 Uiso 1 1 calc R U . . .
C57B C 0.2635(4) 0.9072(7) 0.3103(5) 0.132(8) Uani 1 1 d . U . . .
H57B H 0.259559 0.891133 0.299156 0.158 Uiso 1 1 calc R U . . .
C58B C 0.2745(4) 0.9342(7) 0.3079(5) 0.138(8) Uani 1 1 d . U . . .
H58B H 0.280007 0.935478 0.296699 0.165 Uiso 1 1 calc R U . . .
C59B C 0.2776(5) 0.9597(7) 0.3222(5) 0.139(8) Uani 1 1 d . U . . .
H59B H 0.283976 0.980654 0.320374 0.167 Uiso 1 1 calc R U . . .
C60B C 0.2716(4) 0.9548(8) 0.3390(5) 0.121(7) Uani 1 1 d . U . . .
C61B C 0.2615(4) 0.9257(7) 0.3420(4) 0.121(7) Uani 1 1 d . U . . .
H61B H 0.257582 0.923207 0.354131 0.145 Uiso 1 1 calc R U . . .
C62B C 0.2750(4) 0.9805(7) 0.3556(5) 0.121(8) Uani 1 1 d . U . . .
C63B C 0.2766(4) 0.9999(7) 0.3696(5) 0.118(8) Uani 1 1 d . U . . .
C64B C 0.2786(3) 1.0241(4) 0.3869(2) 0.122(7) Uani 1 1 d G U . . .
C65B C 0.2613(2) 1.0317(4) 0.3929(3) 0.124(7) Uani 1 1 d G U . . .
H65B H 0.248050 1.021820 0.385519 0.149 Uiso 1 1 calc R U . . .
C66B C 0.2634(3) 1.0539(4) 0.4095(3) 0.134(8) Uani 1 1 d G U . . .
C67B C 0.2827(4) 1.0685(4) 0.4203(2) 0.151(8) Uani 1 1 d G U . . .
H67B H 0.284162 1.083612 0.431674 0.181 Uiso 1 1 calc R U . . .
C68B C 0.3000(3) 1.0608(5) 0.4144(3) 0.157(8) Uani 1 1 d DG U . . .
C69B C 0.2980(3) 1.0386(5) 0.3977(3) 0.137(8) Uani 1 1 d G U . . .
H69B H 0.309792 1.033399 0.393634 0.165 Uiso 1 1 calc R U . . .
C70B C 0.2435(5) 1.0635(7) 0.4135(5) 0.140(8) Uani 1 1 d . U . . .
C71B C 0.2290(6) 1.0681(6) 0.4182(5) 0.134(8) Uani 1 1 d . U . . .
C72B C 0.2102(5) 1.0751(7) 0.4233(5) 0.136(8) Uani 1 1 d . U . . .
C73B C 0.2048(4) 1.0607(6) 0.4381(4) 0.122(7) Uani 1 1 d . U . . .
H73B H 0.213723 1.043495 0.446300 0.146 Uiso 1 1 calc R U . . .
C74B C 0.1871(5) 1.0689(7) 0.4424(5) 0.128(7) Uani 1 1 d . U . . .
C75B C 0.1737(6) 1.0912(8) 0.4294(6) 0.164(8) Uani 1 1 d . U . . .
C76B C 0.1773(6) 1.1076(9) 0.4142(6) 0.181(9) Uani 1 1 d . U . . .
C77B C 0.1963(5) 1.0982(7) 0.4101(5) 0.163(9) Uani 1 1 d . U . . .
H77B H 0.199220 1.107701 0.398439 0.196 Uiso 1 1 calc R U . . .
C78B C 0.1542(7) 1.1280(11) 0.4435(7) 0.28(2) Uani 1 1 d . U . . .
H78G H 0.140381 1.131051 0.445114 0.422 Uiso 1 1 calc R U . . .
H78H H 0.164933 1.126609 0.457434 0.422 Uiso 1 1 calc R U . . .
H78F H 0.157123 1.147596 0.435871 0.422 Uiso 1 1 calc R U . . .
C79B C 0.1621(6) 1.1359(10) 0.3992(6) 0.28(2) Uani 1 1 d . U . . .
H79G H 0.168470 1.144336 0.389063 0.419 Uiso 1 1 calc R U . . .
H79H H 0.148509 1.125504 0.391775 0.419 Uiso 1 1 calc R U . . .
H79F H 0.160242 1.155106 0.407796 0.419 Uiso 1 1 calc R U . . .
C80B C 0.3405(7) 1.0634(10) 0.4241(7) 0.241(13) Uani 1 1 d D U . . .
C80A C 0.0732(7) 0.835(2) 0.3228(14) 0.47(4) Uiso 1 1 d D U . . .
C85B C 0.1808(4) 1.0515(7) 0.4594(5) 0.125(6) Uani 1 1 d . U . . .
H85B H 0.171803 1.068095 0.463915 0.150 Uiso 1 1 calc R U . . .
N2C N 0.3256(4) 0.6421(4) 0.4022(4) 0.119(7) Uani 1 1 d . U . . .
N1C N 0.2998(2) 0.8205(5) 0.2682(2) 0.140(7) Uani 1 1 d G U . . .
C1C C 0.3090(3) 0.7891(4) 0.2757(3) 0.130(8) Uani 1 1 d G U . . .
H1C H 0.305578 0.769277 0.267016 0.156 Uiso 1 1 calc R U . . .
C2C C 0.3231(3) 0.7866(4) 0.2960(3) 0.147(9) Uani 1 1 d G U . . .
H2C H 0.329426 0.765153 0.301148 0.177 Uiso 1 1 calc R U . . .
C3C C 0.3281(3) 0.8156(5) 0.3087(2) 0.149(9) Uani 1 1 d G U . . .
H3C H 0.337810 0.813883 0.322557 0.179 Uiso 1 1 calc R U . . .
C4C C 0.3189(3) 0.8470(4) 0.3011(3) 0.131(8) Uani 1 1 d G U . . .
C5C C 0.3048(3) 0.8494(4) 0.2809(3) 0.133(8) Uani 1 1 d G U . . .
H5C H 0.298497 0.870859 0.275703 0.160 Uiso 1 1 calc R U . . .
O1C O 0.2670(2) 0.9688(4) 0.4566(2) 0.113(5) Uani 1 1 d . U . . .
O2C O 0.3634(4) 1.0062(6) 0.3522(4) 0.231(9) Uani 1 1 d D U . . .
C6C C 0.3226(4) 0.8756(7) 0.3137(5) 0.122(8) Uani 1 1 d . U . . .
C7C C 0.3266(4) 0.9006(7) 0.3254(5) 0.121(8) Uani 1 1 d . U . . .
C8C C 0.3316(5) 0.9284(7) 0.3406(5) 0.126(7) Uani 1 1 d . U . . .
C9C C 0.3248(4) 0.9267(6) 0.3579(4) 0.116(7) Uani 1 1 d . U . . .
H9C H 0.316522 0.907799 0.359377 0.139 Uiso 1 1 calc R U . . .
C10C C 0.3300(4) 0.9526(7) 0.3730(5) 0.122(7) Uani 1 1 d . U . . .
C11C C 0.3449(5) 0.9778(7) 0.3726(5) 0.158(9) Uani 1 1 d . U . . .
H11C H 0.349931 0.993703 0.383807 0.189 Uiso 1 1 calc R U . . .
C12C C 0.3522(5) 0.9789(7) 0.3557(6) 0.173(9) Uani 1 1 d D U . . .
C13C C 0.3449(5) 0.9547(7) 0.3401(5) 0.154(9) Uani 1 1 d . U . . .
H13C H 0.349320 0.956365 0.328194 0.184 Uiso 1 1 calc R U . . .
C14C C 0.3238(4) 0.9486(5) 0.3926(5) 0.100(6) Uani 1 1 d . U . . .
C15C C 0.3157(4) 0.9506(5) 0.4067(4) 0.097(6) Uani 1 1 d . U . . .
C16C C 0.3027(4) 0.9565(6) 0.4185(4) 0.092(6) Uani 1 1 d . U . . .
C17C C 0.2840(4) 0.9399(5) 0.4127(4) 0.094(6) Uani 1 1 d . U . . .
H17C H 0.279458 0.926027 0.400487 0.112 Uiso 1 1 calc R U . . .
C18C C 0.2718(4) 0.9442(5) 0.4256(4) 0.084(5) Uani 1 1 d . U . . .
C19C C 0.2787(4) 0.9655(6) 0.4433(4) 0.096(6) Uani 1 1 d . U . . .
C20C C 0.2983(4) 0.9824(6) 0.4491(4) 0.105(7) Uani 1 1 d . U . . .
O1Z O 0.3872(9) 0.9825(13) 0.5040(9) 0.49(3) Uiso 1 1 d . . . . .
C21C C 0.3109(4) 0.9770(5) 0.4359(4) 0.099(6) Uani 1 1 d . U . . .
H21C H 0.324340 0.987242 0.439086 0.118 Uiso 1 1 calc R U . . .
C22C C 0.2542(4) 0.9985(6) 0.4533(4) 0.142(10) Uani 1 1 d . U . . .
H22X H 0.246528 0.998618 0.463327 0.213 Uiso 1 1 calc R U . . .
H22H H 0.262989 1.019047 0.455385 0.213 Uiso 1 1 calc R U . . .
H22I H 0.244169 0.998343 0.438983 0.213 Uiso 1 1 calc R U . . .
C23C C 0.3060(4) 1.0037(6) 0.4685(4) 0.150(10) Uani 1 1 d . U . . .
H23G H 0.319769 1.013222 0.469847 0.225 Uiso 1 1 calc R U . . .
H23H H 0.296086 1.022509 0.467639 0.225 Uiso 1 1 calc R U . . .
H23I H 0.307091 0.989451 0.480767 0.225 Uiso 1 1 calc R U . . .
C29C C 0.3412(5) 0.6493(6) 0.3949(5) 0.128(8) Uani 1 1 d . U . . .
H29C H 0.354100 0.637276 0.400459 0.154 Uiso 1 1 calc R U . . .
C25C C 0.3889(8) 1.0539(10) 0.3612(8) 0.32(2) Uani 1 1 d D U . . .
C24C C 0.3733(7) 1.0315(10) 0.3679(6) 0.256(14) Uani 1 1 d D U . . .
C30C C 0.3392(5) 0.6740(6) 0.3792(5) 0.141(8) Uani 1 1 d . U . . .
H30C H 0.350617 0.678850 0.374445 0.169 Uiso 1 1 calc R U . . .
O2Z O 0.5544(8) 0.6823(12) 0.5040(9) 0.46(3) Uiso 1 1 d . . . . .
C31C C 0.3197(5) 0.6917(7) 0.3703(5) 0.146(8) Uani 1 1 d . U . . .
H31C H 0.317780 0.708345 0.359567 0.175 Uiso 1 1 calc R U . . .
C32C C 0.3040(6) 0.6841(7) 0.3778(5) 0.135(8) Uani 1 1 d . U . . .
C33C C 0.3071(5) 0.6596(6) 0.3940(5) 0.125(8) Uani 1 1 d . U . . .
H33C H 0.295988 0.655161 0.399314 0.150 Uiso 1 1 calc R U . . .
C34C C 0.2848(6) 0.7006(7) 0.3693(5) 0.142(9) Uani 1 1 d . U . . .
C35C C 0.2689(5) 0.7153(7) 0.3633(5) 0.138(9) Uani 1 1 d . U . . .
C36C C 0.2488(3) 0.7351(5) 0.3543(3) 0.155(9) Uani 1 1 d G U . . .
C37C C 0.2498(2) 0.7707(5) 0.3559(3) 0.126(8) Uani 1 1 d G U . . .
H37C H 0.262891 0.781687 0.362492 0.151 Uiso 1 1 calc R U . . .
C38C C 0.2317(3) 0.7902(3) 0.3480(3) 0.128(8) Uani 1 1 d G U . . .
C39C C 0.2125(3) 0.7741(5) 0.3384(3) 0.185(11) Uani 1 1 d G U . . .
H39C H 0.200095 0.787365 0.333044 0.221 Uiso 1 1 calc R U . . .
C40C C 0.2115(3) 0.7385(5) 0.3368(4) 0.246(14) Uani 1 1 d DG U . . .
C41C C 0.2297(4) 0.7190(3) 0.3447(4) 0.234(13) Uani 1 1 d G U . . .
H41C H 0.228980 0.694725 0.343537 0.281 Uiso 1 1 calc R U . . .
C42C C 0.2319(4) 0.8279(7) 0.3493(4) 0.110(7) Uani 1 1 d . U . . .
C43C C 0.2320(4) 0.8584(7) 0.3547(4) 0.103(6) Uani 1 1 d . U . . .
C44C C 0.2289(4) 0.8890(7) 0.3654(5) 0.110(7) Uani 1 1 d . U . . .
C45C C 0.2403(4) 0.8915(6) 0.3866(4) 0.102(7) Uani 1 1 d . U . . .
H45C H 0.249095 0.873232 0.393695 0.123 Uiso 1 1 calc R U . . .
C46C C 0.2386(4) 0.9209(6) 0.3974(4) 0.100(6) Uani 1 1 d . U . . .
C47C C 0.2259(4) 0.9476(7) 0.3856(5) 0.104(6) Uani 1 1 d . U . . .
C48C C 0.2151(4) 0.9452(7) 0.3643(5) 0.113(7) Uani 1 1 d . U . . .
C49C C 0.2165(4) 0.9167(6) 0.3540(4) 0.116(7) Uani 1 1 d . U . . .
H49C H 0.209253 0.914865 0.339314 0.139 Uiso 1 1 calc R U . . .
C50C C 0.2062(4) 0.9817(6) 0.4037(4) 0.135(9) Uani 1 1 d . U . . .
H50X H 0.206861 1.003032 0.411581 0.202 Uiso 1 1 calc R U . . .
H50H H 0.193629 0.981830 0.391202 0.202 Uiso 1 1 calc R U . . .
H50I H 0.205531 0.962097 0.412625 0.202 Uiso 1 1 calc R U . . .
C51C C 0.2026(4) 0.9745(6) 0.3522(4) 0.138(9) Uani 1 1 d . U . . .
H51X H 0.202990 0.993656 0.361665 0.208 Uiso 1 1 calc R U . . .
H51H H 0.208607 0.981901 0.341492 0.208 Uiso 1 1 calc R U . . .
H51I H 0.188086 0.967187 0.345303 0.208 Uiso 1 1 calc R U . . .
N3C N 0.4314(2) 0.8643(3) 0.4227(3) 0.134(7) Uani 1 1 d G U . . .
C57C C 0.4284(3) 0.8471(5) 0.4039(3) 0.148(9) Uani 1 1 d G U . . .
H57C H 0.436514 0.853218 0.395329 0.178 Uiso 1 1 calc R U . . .
C58C C 0.4136(3) 0.8210(5) 0.3977(3) 0.153(9) Uani 1 1 d G U . . .
H58C H 0.411604 0.809293 0.384844 0.184 Uiso 1 1 calc R U . . .
C59C C 0.4018(2) 0.8121(4) 0.4102(3) 0.153(9) Uani 1 1 d G U . . .
H59C H 0.391715 0.794314 0.405976 0.184 Uiso 1 1 calc R U . . .
C60C C 0.4048(3) 0.8293(5) 0.4290(3) 0.141(8) Uani 1 1 d G U . . .
C61C C 0.4196(3) 0.8554(4) 0.4352(2) 0.131(8) Uani 1 1 d G U . . .
H61C H 0.421646 0.867185 0.448079 0.157 Uiso 1 1 calc R U . . .
O5Z O 0.3140(9) 0.5841(14) 0.5035(10) 0.28(3) Uiso 0.5 1 d . . P . .
C62C C 0.3925(5) 0.8212(7) 0.4414(5) 0.142(9) Uani 1 1 d . U . . .
C63C C 0.3813(5) 0.8133(7) 0.4502(5) 0.137(8) Uani 1 1 d . U . . .
C64C C 0.3672(3) 0.8035(5) 0.4626(3) 0.140(8) Uani 1 1 d G U . . .
C65C C 0.3461(3) 0.8115(4) 0.4541(2) 0.117(7) Uani 1 1 d G U . . .
H65C H 0.340930 0.823191 0.441045 0.140 Uiso 1 1 calc R U . . .
C66C C 0.3324(2) 0.8024(5) 0.4646(3) 0.134(8) Uani 1 1 d G U . . .
C67C C 0.3399(3) 0.7853(6) 0.4837(3) 0.200(11) Uani 1 1 d G U . . .
H67C H 0.330531 0.779053 0.490950 0.240 Uiso 1 1 calc R U . . .
C68C C 0.3611(4) 0.7773(6) 0.4923(3) 0.244(11) Uani 1 1 d DG U . . .
C69C C 0.3747(2) 0.7864(6) 0.4817(4) 0.196(11) Uani 1 1 d G U . . .
H69C H 0.389204 0.780890 0.487540 0.236 Uiso 1 1 calc R U . . .
C70C C 0.3096(5) 0.8088(6) 0.4554(4) 0.101(6) Uani 1 1 d . U . . .
O6Z O 0.2978(9) 0.7152(13) 0.4633(9) 0.26(2) Uiso 0.5 1 d . . P . .
C71C C 0.2917(5) 0.8194(5) 0.4511(4) 0.102(7) Uani 1 1 d . U . . .
C72C C 0.2733(4) 0.8398(6) 0.4478(4) 0.103(6) Uani 1 1 d . U . . .
C73C C 0.2711(3) 0.8707(5) 0.4368(4) 0.093(6) Uani 1 1 d . U . . .
H73C H 0.281896 0.877900 0.431703 0.111 Uiso 1 1 calc R U . . .
C74C C 0.2531(4) 0.8915(6) 0.4330(4) 0.095(6) Uani 1 1 d . U . . .
C75C C 0.2372(4) 0.8799(7) 0.4410(4) 0.103(6) Uani 1 1 d . U . . .
C76C C 0.2388(4) 0.8486(7) 0.4504(4) 0.116(7) Uani 1 1 d . U . . .
C77C C 0.2571(4) 0.8282(6) 0.4547(4) 0.117(7) Uani 1 1 d . U . . .
H77C H 0.258292 0.807114 0.462113 0.140 Uiso 1 1 calc R U . . .
C78C C 0.2189(4) 0.9204(7) 0.4539(5) 0.152(10) Uani 1 1 d . U . . .
H78Z H 0.206035 0.933989 0.450037 0.228 Uiso 1 1 calc R U . . .
H78Y H 0.219536 0.905332 0.465728 0.228 Uiso 1 1 calc R U . . .
H78I H 0.231097 0.935725 0.457988 0.228 Uiso 1 1 calc R U . . .
C79C C 0.2217(4) 0.8364(7) 0.4582(5) 0.164(11) Uani 1 1 d . U . . .
H79Z H 0.225298 0.813563 0.464452 0.246 Uiso 1 1 calc R U . . .
H79Y H 0.220198 0.852425 0.468715 0.246 Uiso 1 1 calc R U . . .
H79I H 0.208516 0.835123 0.446404 0.246 Uiso 1 1 calc R U . . .
C85C C 0.2514(4) 0.9262(5) 0.4211(4) 0.099(5) Uani 1 1 d . U . . .
H85C H 0.242551 0.941418 0.426650 0.119 Uiso 1 1 calc R U . . .
C80C C 0.3852(9) 0.7338(16) 0.5224(11) 0.45(3) Uiso 1 1 d D U . . .
O1D O 0.3462(3) 0.2495(5) 0.4903(3) 0.149(6) Uani 1 1 d . U . . .
O2D O 0.4641(4) 0.4702(7) 0.5207(5) 0.283(14) Uani 1 1 d D U . . .
N2D N 0.3351(3) 0.5222(5) 0.3277(4) 0.121(6) Uani 1 1 d . U . . .
N3D N 0.4448(4) 0.5560(6) 0.4152(4) 0.139(7) Uani 1 1 d . U . . .
O5D O 0.3402(3) 0.2164(5) 0.4324(4) 0.181(8) Uani 1 1 d . U . . .
N1D N 0.3455(2) 0.5981(5) 0.4461(2) 0.123(6) Uani 1 1 d G U . . .
C1D C 0.3437(2) 0.6261(4) 0.4581(3) 0.139(8) Uani 1 1 d G U . . .
H1D H 0.333761 0.643642 0.452087 0.166 Uiso 1 1 calc R U . . .
C2D C 0.3563(3) 0.6283(4) 0.4791(3) 0.154(9) Uani 1 1 d G U . . .
H2D H 0.355026 0.647388 0.487286 0.185 Uiso 1 1 calc R U . . .
C3D C 0.3708(3) 0.6026(5) 0.4879(2) 0.151(9) Uani 1 1 d G U . . .
H3D H 0.379416 0.604106 0.502210 0.181 Uiso 1 1 calc R U . . .
C4D C 0.3726(2) 0.5746(4) 0.4759(3) 0.131(8) Uani 1 1 d G U . . .
C5D C 0.3600(3) 0.5724(3) 0.4550(3) 0.119(7) Uani 1 1 d G U . . .
H5D H 0.361277 0.553332 0.446736 0.143 Uiso 1 1 calc R U . . .
O5C O 0.2257(3) 0.9785(4) 0.3972(3) 0.120(5) Uani 1 1 d . U . . .
O6D O 0.2659(3) 0.4780(6) 0.4253(4) 0.193(8) Uani 1 1 d D U . . .
O6C O 0.1923(4) 0.7215(7) 0.3285(6) 0.38(2) Uani 1 1 d D U . . .
C6D C 0.3860(5) 0.5454(8) 0.4845(5) 0.127(8) Uani 1 1 d . U . . .
C7D C 0.3965(5) 0.5205(9) 0.4894(5) 0.131(9) Uani 1 1 d . U . . .
C8D C 0.4104(6) 0.4908(9) 0.4980(4) 0.125(7) Uani 1 1 d . U . . .
O9D O 0.3980(3) 0.2218(5) 0.4771(4) 0.176(7) Uani 1 1 d . U . . .
O9C O 0.2192(2) 0.8995(4) 0.4361(3) 0.112(5) Uani 1 1 d . U . . .
C9D C 0.4005(5) 0.4608(7) 0.4969(4) 0.127(8) Uani 1 1 d . U . . .
H9D H 0.385733 0.459029 0.490919 0.153 Uiso 1 1 calc R U . . .
O10D O 0.3898(4) 0.3701(6) 0.3293(3) 0.207(8) Uani 1 1 d D U . . .
O10C O 0.3694(5) 0.7569(10) 0.5095(5) 0.348(14) Uani 1 1 d D U . . .
C10D C 0.4130(6) 0.4325(9) 0.5049(5) 0.143(8) Uani 1 1 d . U . . .
O11D O 0.3521(8) 0.3559(12) 0.2939(7) 0.353(17) Uani 1 1 d . U . . .
C11D C 0.4339(5) 0.4331(8) 0.5127(5) 0.159(10) Uani 1 1 d . U . . .
H11D H 0.442240 0.413116 0.517235 0.190 Uiso 1 1 calc R U . . .
O12D O 0.3253(8) 0.4291(12) 0.2972(8) 0.40(2) Uani 1 1 d . U . . .
C12D C 0.4425(5) 0.4667(10) 0.5136(6) 0.172(10) Uani 1 1 d D U . . .
C13D C 0.4314(5) 0.4947(8) 0.5072(5) 0.156(10) Uani 1 1 d . U . . .
H13D H 0.437774 0.516729 0.509013 0.187 Uiso 1 1 calc R U . . .
C14D C 0.4018(5) 0.3991(9) 0.5041(5) 0.151(9) Uani 1 1 d . U . . .
C15D C 0.3921(5) 0.3726(9) 0.5021(5) 0.138(9) Uani 1 1 d . U . . .
C16D C 0.3804(5) 0.3385(8) 0.4994(5) 0.138(8) Uani 1 1 d . U . . .
C17D C 0.3792(4) 0.3171(7) 0.4828(5) 0.133(8) Uani 1 1 d . U . . .
H17D H 0.387097 0.322356 0.473870 0.159 Uiso 1 1 calc R U . . .
C18D C 0.3667(4) 0.2881(7) 0.4790(5) 0.125(7) Uani 1 1 d . U . . .
C19D C 0.3576(5) 0.2784(9) 0.4948(6) 0.141(7) Uani 1 1 d . U . . .
C20D C 0.3595(5) 0.3010(9) 0.5102(6) 0.146(8) Uani 1 1 d . U . . .
C21D C 0.3710(4) 0.3304(8) 0.5141(5) 0.145(8) Uani 1 1 d . U . . .
H21D H 0.372533 0.344325 0.526058 0.174 Uiso 1 1 calc R U . . .
C22D C 0.3575(4) 0.2197(7) 0.5010(5) 0.162(11) Uani 1 1 d . U . . .
H22J H 0.348361 0.199460 0.497114 0.243 Uiso 1 1 calc R U . . .
H22K H 0.369929 0.216082 0.496929 0.243 Uiso 1 1 calc R U . . .
H22L H 0.361746 0.223195 0.516191 0.243 Uiso 1 1 calc R U . . .
C23D C 0.3486(4) 0.2909(7) 0.5258(5) 0.167(10) Uani 1 1 d . U . . .
H23J H 0.350862 0.308863 0.536453 0.251 Uiso 1 1 calc R U . . .
H23K H 0.333586 0.288039 0.518427 0.251 Uiso 1 1 calc R U . . .
H23L H 0.354542 0.269205 0.532590 0.251 Uiso 1 1 calc R U . . .
C29D C 0.3204(5) 0.5370(7) 0.3106(5) 0.133(8) Uani 1 1 d . U . . .
H29D H 0.325258 0.546368 0.300110 0.160 Uiso 1 1 calc R U . . .
C30D C 0.2994(5) 0.5395(7) 0.3076(5) 0.143(9) Uani 1 1 d . U . . .
H30D H 0.290251 0.550471 0.295423 0.171 Uiso 1 1 calc R U . . .
C31D C 0.2919(5) 0.5257(7) 0.3226(5) 0.139(8) Uani 1 1 d . U . . .
H31D H 0.277559 0.527096 0.321504 0.167 Uiso 1 1 calc R U . . .
C32D C 0.3069(5) 0.5096(7) 0.3393(5) 0.127(7) Uani 1 1 d . U . . .
C33D C 0.3275(5) 0.5089(6) 0.3424(5) 0.129(8) Uani 1 1 d . U . . .
H33D H 0.336808 0.499107 0.354906 0.155 Uiso 1 1 calc R U . . .
C34D C 0.3005(4) 0.4940(7) 0.3557(5) 0.122(8) Uani 1 1 d . U . . .
C35D C 0.2967(4) 0.4795(6) 0.3696(5) 0.119(8) Uani 1 1 d . U . . .
C36D C 0.2918(3) 0.4629(5) 0.3863(2) 0.122(7) Uani 1 1 d G U . . .
C37D C 0.2997(2) 0.4302(4) 0.3923(3) 0.118(7) Uani 1 1 d G U . . .
H37D H 0.307710 0.418963 0.385062 0.142 Uiso 1 1 calc R U . . .
C38D C 0.2960(3) 0.4140(4) 0.4091(3) 0.134(7) Uani 1 1 d G U . . .
C39D C 0.2843(3) 0.4305(5) 0.4197(2) 0.148(8) Uani 1 1 d G U . . .
H39D H 0.281772 0.419394 0.431121 0.178 Uiso 1 1 calc R U . . .
C40D C 0.2764(3) 0.4632(5) 0.4136(3) 0.153(8) Uani 1 1 d DG U . . .
C41D C 0.2802(3) 0.4794(3) 0.3969(3) 0.137(8) Uani 1 1 d G U . . .
H41D H 0.274768 0.501772 0.392793 0.165 Uiso 1 1 calc R U . . .
C42D C 0.3037(4) 0.3781(9) 0.4143(5) 0.146(9) Uani 1 1 d . U . . .
C43D C 0.3112(4) 0.3502(9) 0.4179(5) 0.142(9) Uani 1 1 d . U . . .
C44D C 0.3189(5) 0.3141(8) 0.4220(5) 0.135(8) Uani 1 1 d . U . . .
C45D C 0.3361(4) 0.3074(7) 0.4383(5) 0.125(8) Uani 1 1 d . U . . .
H45D H 0.343326 0.325463 0.447296 0.150 Uiso 1 1 calc R U . . .
C46D C 0.3433(5) 0.2748(8) 0.4420(5) 0.130(8) Uani 1 1 d . U . . .
C47D C 0.3316(6) 0.2508(9) 0.4295(6) 0.156(9) Uani 1 1 d . U . . .
C48D C 0.3141(6) 0.2542(9) 0.4140(6) 0.174(10) Uani 1 1 d . U . . .
C49D C 0.3075(5) 0.2886(8) 0.4099(5) 0.167(10) Uani 1 1 d . U . . .
H49D H 0.295180 0.293855 0.398524 0.200 Uiso 1 1 calc R U . . .
C50D C 0.3305(7) 0.1975(9) 0.4412(7) 0.258(19) Uani 1 1 d . U . . .
H50J H 0.336597 0.174419 0.442999 0.387 Uiso 1 1 calc R U . . .
H50K H 0.331777 0.207143 0.454951 0.387 Uiso 1 1 calc R U . . .
H50L H 0.315728 0.196371 0.432505 0.387 Uiso 1 1 calc R U . . .
C51D C 0.3018(6) 0.2261(8) 0.3988(6) 0.26(2) Uani 1 1 d . U . . .
H51J H 0.289194 0.236041 0.388679 0.393 Uiso 1 1 calc R U . . .
H51K H 0.310693 0.216395 0.391305 0.393 Uiso 1 1 calc R U . . .
H51L H 0.297823 0.207852 0.406720 0.393 Uiso 1 1 calc R U . . .
C57D C 0.4625(5) 0.5693(8) 0.4123(5) 0.166(9) Uani 1 1 d . U . . .
H57D H 0.467591 0.591743 0.416620 0.199 Uiso 1 1 calc R U . . .
C58D C 0.4724(5) 0.5467(9) 0.4025(6) 0.178(10) Uani 1 1 d . U . . .
H58D H 0.485375 0.553509 0.401269 0.213 Uiso 1 1 calc R U . . .
C59D C 0.4646(5) 0.5158(8) 0.3947(6) 0.174(10) Uani 1 1 d . U . . .
H59D H 0.471568 0.502684 0.387184 0.209 Uiso 1 1 calc R U . . .
C60D C 0.4469(5) 0.5031(9) 0.3973(5) 0.145(8) Uani 1 1 d . U . . .
C61D C 0.4371(4) 0.5235(7) 0.4071(5) 0.137(8) Uani 1 1 d . U . . .
H61D H 0.424417 0.515671 0.408700 0.165 Uiso 1 1 calc R U . . .
C62D C 0.4386(5) 0.4706(9) 0.3916(5) 0.142(9) Uani 1 1 d . U . . .
C63D C 0.4294(5) 0.4432(8) 0.3847(5) 0.141(9) Uani 1 1 d . U . . .
C64D C 0.4193(3) 0.4121(4) 0.3782(4) 0.136(8) Uani 1 1 d G U . . .
C65D C 0.4177(3) 0.3885(5) 0.3930(2) 0.138(8) Uani 1 1 d G U . . .
H65D H 0.424151 0.393073 0.407492 0.166 Uiso 1 1 calc R U . . .
C66D C 0.4065(3) 0.3583(4) 0.3865(3) 0.137(8) Uani 1 1 d G U . . .
C67D C 0.3970(3) 0.3516(4) 0.3652(4) 0.151(9) Uani 1 1 d G U . . .
H67D H 0.389353 0.330944 0.360777 0.181 Uiso 1 1 calc R U . . .
C68D C 0.3987(3) 0.3752(6) 0.3504(2) 0.166(9) Uani 1 1 d DG U . . .
C69D C 0.4098(3) 0.4055(5) 0.3569(3) 0.153(9) Uani 1 1 d G U . . .
H69D H 0.410981 0.421596 0.346824 0.184 Uiso 1 1 calc R U . . .
C70D C 0.4052(5) 0.3321(8) 0.4029(5) 0.143(9) Uani 1 1 d . U . . .
C71D C 0.4040(5) 0.3117(8) 0.4149(6) 0.144(9) Uani 1 1 d . U . . .
C72D C 0.4021(5) 0.2891(8) 0.4310(5) 0.143(8) Uani 1 1 d . U . . .
C73D C 0.3842(5) 0.2881(6) 0.4363(5) 0.135(8) Uani 1 1 d . U . . .
H73D H 0.372577 0.302207 0.429066 0.162 Uiso 1 1 calc R U . . .
C74D C 0.3831(5) 0.2662(7) 0.4524(5) 0.131(7) Uani 1 1 d . U . . .
C75D C 0.4004(6) 0.2442(8) 0.4615(6) 0.157(8) Uani 1 1 d . U . . .
C76D C 0.4174(6) 0.2437(9) 0.4557(6) 0.174(9) Uani 1 1 d . U . . .
C77D C 0.4199(5) 0.2675(7) 0.4406(5) 0.167(9) Uani 1 1 d . U . . .
H77D H 0.432402 0.268928 0.437246 0.201 Uiso 1 1 calc R U . . .
C78D C 0.3908(5) 0.1857(7) 0.4682(6) 0.208(14) Uani 1 1 d . U . . .
H78J H 0.389311 0.170998 0.479409 0.312 Uiso 1 1 calc R U . . .
H78K H 0.377242 0.187395 0.456917 0.312 Uiso 1 1 calc R U . . .
H78L H 0.401185 0.175740 0.462703 0.312 Uiso 1 1 calc R U . . .
C79D C 0.4363(5) 0.2226(9) 0.4681(6) 0.242(17) Uani 1 1 d . U . . .
H79J H 0.447398 0.225049 0.461893 0.363 Uiso 1 1 calc R U . . .
H79K H 0.441465 0.230731 0.482672 0.363 Uiso 1 1 calc R U . . .
H79L H 0.432277 0.198414 0.467854 0.363 Uiso 1 1 calc R U . . .
C80D C 0.3749(8) 0.3427(12) 0.3206(8) 0.267(15) Uani 1 1 d . U . . .
C81D C 0.3742(11) 0.3389(15) 0.2969(9) 0.321(16) Uani 1 1 d . U . . .
C81B C 0.3568(8) 1.0930(13) 0.4332(9) 0.34(2) Uiso 1 1 d D U . . .
C80I C 0.4412(10) 1.0259(17) 0.3167(10) 0.39(2) Uiso 1 1 d D U . . .
C80H C 0.5546(9) 0.9777(14) 0.5348(10) 0.40(3) Uiso 1 1 d D U . . .
C82D C 0.3525(13) 0.3887(19) 0.2956(12) 0.361(19) Uani 1 1 d . U . . .
C81I C 0.4578(15) 1.047(2) 0.3331(15) 0.58(5) Uiso 1 1 d D U . . .
C85D C 0.3643(4) 0.2658(7) 0.4601(5) 0.129(7) Uani 1 1 d . U . . .
H85D H 0.362889 0.241692 0.464441 0.155 Uiso 1 1 calc R U . . .
N1E N 0.4681(3) 0.7149(6) 0.4024(4) 0.129(7) Uani 1 1 d . U . . .
C1E C 0.4533(5) 0.7375(7) 0.3957(5) 0.126(8) Uani 1 1 d . U . . .
H1E H 0.455681 0.759602 0.402005 0.152 Uiso 1 1 calc R U . . .
O1E O 0.3469(2) 0.4002(4) 0.3966(2) 0.112(5) Uani 1 1 d . U . . .
C2E C 0.4331(5) 0.7315(8) 0.3790(5) 0.148(9) Uani 1 1 d . U . . .
H2E H 0.422973 0.749197 0.374261 0.177 Uiso 1 1 calc R U . . .
O2E O 0.4569(5) 0.5083(9) 0.3282(6) 0.340(17) Uani 1 1 d D U . . .
C3E C 0.4294(5) 0.6983(8) 0.3705(5) 0.157(10) Uani 1 1 d . U . . .
H3E H 0.416740 0.692079 0.359790 0.188 Uiso 1 1 calc R U . . .
C4E C 0.4452(5) 0.6759(8) 0.3785(5) 0.135(8) Uani 1 1 d . U . . .
O5E O 0.4089(2) 0.4117(4) 0.4362(3) 0.116(5) Uani 1 1 d . U . . .
C5E C 0.4637(5) 0.6843(7) 0.3932(5) 0.137(9) Uani 1 1 d . U . . .
H5E H 0.474306 0.667142 0.397138 0.165 Uiso 1 1 calc R U . . .
C6E C 0.4417(5) 0.6422(10) 0.3696(5) 0.153(9) Uani 1 1 d . U . . .
O6E O 0.4403(5) 0.6685(10) 0.5105(5) 0.40(2) Uani 1 1 d D U . . .
C7E C 0.4388(4) 0.6134(9) 0.3630(5) 0.143(9) Uani 1 1 d . U . . .
C8E C 0.4334(5) 0.5786(9) 0.3541(6) 0.161(9) Uani 1 1 d . U . . .
C9E C 0.4171(4) 0.5617(6) 0.3559(4) 0.128(8) Uani 1 1 d . U . . .
H9E H 0.408341 0.571605 0.362775 0.154 Uiso 1 1 calc R U . . .
O9E O 0.3609(2) 0.4369(4) 0.4563(3) 0.115(5) Uani 1 1 d . U . . .
C10E C 0.4134(5) 0.5295(7) 0.3474(5) 0.128(7) Uani 1 1 d . U . . .
O10E O 0.2414(4) 0.6167(6) 0.3520(4) 0.210(9) Uani 1 1 d D U . . .
C11E C 0.4257(5) 0.5127(7) 0.3366(5) 0.172(9) Uani 1 1 d . U . . .
H11E H 0.421042 0.491459 0.329793 0.207 Uiso 1 1 calc R U . . .
C12E C 0.4441(6) 0.5269(10) 0.3361(7) 0.216(11) Uani 1 1 d D U . . .
C13E C 0.4453(5) 0.5633(9) 0.3429(6) 0.206(10) Uani 1 1 d . U . . .
H13E H 0.454945 0.577654 0.339397 0.247 Uiso 1 1 calc R U . . .
C14E C 0.3948(4) 0.5085(6) 0.3491(4) 0.109(7) Uani 1 1 d . U . . .
C15E C 0.3819(4) 0.4896(6) 0.3541(4) 0.099(6) Uani 1 1 d . U . . .
C16E C 0.3736(4) 0.4667(7) 0.3655(5) 0.111(7) Uani 1 1 d . U . . .
C17E C 0.3776(3) 0.4711(6) 0.3871(4) 0.098(6) Uani 1 1 d . U . . .
H17E H 0.386090 0.489572 0.394331 0.117 Uiso 1 1 calc R U . . .
C18E C 0.3691(4) 0.4487(6) 0.3976(4) 0.101(6) Uani 1 1 d . U . . .
C19E C 0.3558(4) 0.4228(6) 0.3861(5) 0.105(6) Uani 1 1 d . U . . .
C20E C 0.3523(4) 0.4175(6) 0.3644(5) 0.114(7) Uani 1 1 d . U . . .
C21E C 0.3601(4) 0.4403(6) 0.3535(4) 0.116(7) Uani 1 1 d . U . . .
H21E H 0.356651 0.438795 0.338694 0.139 Uiso 1 1 calc R U . . .
C22E C 0.3575(4) 0.3663(6) 0.4022(4) 0.134(9) Uani 1 1 d . U . . .
H22M H 0.350083 0.352315 0.409464 0.201 Uiso 1 1 calc R U . . .
H22N H 0.357411 0.354552 0.389313 0.201 Uiso 1 1 calc R U . . .
H22O H 0.372022 0.369813 0.411292 0.201 Uiso 1 1 calc R U . . .
C23E C 0.3364(5) 0.3899(6) 0.3516(5) 0.153(10) Uani 1 1 d . U . . .
N2E N 0.3136(2) 0.7528(4) 0.4227(3) 0.125(7) Uani 1 1 d G U . . .
C29E C 0.3146(3) 0.7669(4) 0.4042(3) 0.138(9) Uani 1 1 d G U . . .
H29E H 0.303406 0.780577 0.395698 0.166 Uiso 1 1 calc R U . . .
C30E C 0.3321(3) 0.7611(5) 0.3983(3) 0.160(9) Uani 1 1 d G U . . .
H30E H 0.332826 0.770776 0.385627 0.192 Uiso 1 1 calc R U . . .
C31E C 0.3486(2) 0.7411(5) 0.4108(4) 0.162(9) Uani 1 1 d G U . . .
H31E H 0.360501 0.737128 0.406685 0.194 Uiso 1 1 calc R U . . .
C32E C 0.3475(2) 0.7269(4) 0.4293(3) 0.140(8) Uani 1 1 d G U . . .
C33E C 0.3300(3) 0.7328(4) 0.4352(2) 0.139(8) Uani 1 1 d G U . . .
H33E H 0.329335 0.723083 0.447888 0.167 Uiso 1 1 calc R U . . .
C34E C 0.3636(5) 0.7059(7) 0.4415(5) 0.136(9) Uani 1 1 d . U . . .
C35E C 0.3776(5) 0.6894(7) 0.4502(5) 0.138(9) Uani 1 1 d . U . . .
C36E C 0.3956(3) 0.6672(4) 0.4624(3) 0.143(9) Uani 1 1 d G U . . .
C37E C 0.3981(3) 0.6355(5) 0.4540(2) 0.116(7) Uani 1 1 d G U . . .
H37E H 0.388262 0.628316 0.440989 0.140 Uiso 1 1 calc R U . . .
C38E C 0.4148(3) 0.6145(4) 0.4646(3) 0.132(8) Uani 1 1 d G U . . .
C39E C 0.4291(3) 0.6250(5) 0.4836(3) 0.190(12) Uani 1 1 d G U . . .
H39E H 0.440596 0.610642 0.490856 0.228 Uiso 1 1 calc R U . . .
C40E C 0.4267(3) 0.6567(6) 0.4920(3) 0.230(13) Uani 1 1 d DG U . . .
C41E C 0.4100(4) 0.6778(4) 0.4814(3) 0.191(12) Uani 1 1 d G U . . .
H41E H 0.408329 0.699423 0.487114 0.229 Uiso 1 1 calc R U . . .
C42E C 0.4186(4) 0.5819(7) 0.4563(4) 0.105(7) Uani 1 1 d . U . . .
C43E C 0.4198(4) 0.5521(7) 0.4507(4) 0.112(7) Uani 1 1 d . U . . .
C44E C 0.4170(4) 0.5150(7) 0.4475(4) 0.107(7) Uani 1 1 d . U . . .
C45E C 0.3973(4) 0.5032(6) 0.4372(4) 0.101(7) Uani 1 1 d . U . . .
H45E H 0.385772 0.518539 0.432634 0.121 Uiso 1 1 calc R U . . .
C46E C 0.3945(4) 0.4681(6) 0.4335(4) 0.100(6) Uani 1 1 d . U . . .
C47E C 0.4124(5) 0.4468(7) 0.4408(4) 0.110(7) Uani 1 1 d . U . . .
C48E C 0.4321(4) 0.4588(7) 0.4511(4) 0.117(8) Uani 1 1 d . U . . .
C49E C 0.4339(4) 0.4938(6) 0.4539(4) 0.123(8) Uani 1 1 d . U . . .
H49E H 0.447415 0.503425 0.460485 0.148 Uiso 1 1 calc R U . . .
C50E C 0.4072(4) 0.3913(6) 0.4541(4) 0.143(10) Uani 1 1 d . U . . .
H50M H 0.404756 0.367124 0.449940 0.214 Uiso 1 1 calc R U . . .
H50N H 0.420174 0.393404 0.465999 0.214 Uiso 1 1 calc R U . . .
H50O H 0.395402 0.399882 0.458044 0.214 Uiso 1 1 calc R U . . .
C51E C 0.4498(4) 0.4344(6) 0.4586(5) 0.166(12) Uani 1 1 d . U . . .
H51M H 0.462752 0.447036 0.465615 0.249 Uiso 1 1 calc R U . . .
H51N H 0.447084 0.418292 0.468596 0.249 Uiso 1 1 calc R U . . .
H51O H 0.451229 0.421578 0.446717 0.249 Uiso 1 1 calc R U . . .
N3E N 0.3237(3) 0.6550(4) 0.2683(2) 0.136(7) Uani 1 1 d G U . . .
C57E C 0.3387(3) 0.6806(4) 0.2757(3) 0.144(9) Uani 1 1 d G U . . .
H57E H 0.345903 0.689514 0.267005 0.172 Uiso 1 1 calc R U . . .
C58E C 0.3431(3) 0.6930(4) 0.2960(3) 0.146(9) Uani 1 1 d G U . . .
H58E H 0.353331 0.710448 0.301145 0.176 Uiso 1 1 calc R U . . .
C59E C 0.3325(3) 0.6799(5) 0.3088(2) 0.150(9) Uani 1 1 d G U . . .
H59E H 0.335538 0.688388 0.322671 0.180 Uiso 1 1 calc R U . . .
C60E C 0.3175(3) 0.6543(5) 0.3013(3) 0.130(8) Uani 1 1 d G U . . .
C61E C 0.3131(2) 0.6419(4) 0.2810(3) 0.141(8) Uani 1 1 d G U . . .
H61E H 0.302887 0.624459 0.275918 0.169 Uiso 1 1 calc R U . . .
C62E C 0.3074(5) 0.6391(7) 0.3146(5) 0.127(8) Uani 1 1 d . U . . .
C63E C 0.2988(5) 0.6264(7) 0.3255(5) 0.129(8) Uani 1 1 d . U . . .
C64E C 0.2905(5) 0.6123(7) 0.3409(5) 0.121(7) Uani 1 1 d . U . . .
C65E C 0.3039(4) 0.5940(6) 0.3580(4) 0.110(7) Uani 1 1 d . U . . .
H65E H 0.317890 0.588902 0.358893 0.132 Uiso 1 1 calc R U . . .
C66E C 0.2960(5) 0.5835(6) 0.3736(5) 0.117(7) Uani 1 1 d . U . . .
C67E C 0.2746(5) 0.5918(7) 0.3712(5) 0.151(9) Uani 1 1 d . U . . .
H67E H 0.269071 0.584577 0.381695 0.182 Uiso 1 1 calc R U . . .
C68E C 0.2618(5) 0.6097(8) 0.3542(6) 0.166(9) Uani 1 1 d D U . . .
C69E C 0.2703(5) 0.6203(7) 0.3402(5) 0.144(8) Uani 1 1 d . U . . .
H69E H 0.262050 0.634226 0.329014 0.173 Uiso 1 1 calc R U . . .
C70E C 0.3100(4) 0.5656(6) 0.3924(5) 0.104(7) Uani 1 1 d . U . . .
C71E C 0.3200(4) 0.5446(6) 0.4064(4) 0.096(6) Uani 1 1 d . U . . .
C72E C 0.3291(4) 0.5168(6) 0.4186(4) 0.100(6) Uani 1 1 d . U . . .
C73E C 0.3443(3) 0.4996(5) 0.4129(4) 0.088(6) Uani 1 1 d . U . . .
H73E H 0.347563 0.506180 0.400827 0.106 Uiso 1 1 calc R U . . .
C74E C 0.3547(4) 0.4727(5) 0.4254(4) 0.090(5) Uani 1 1 d . U . . .
C75E C 0.3491(4) 0.4639(6) 0.4434(4) 0.097(6) Uani 1 1 d . U . . .
C76E C 0.3343(4) 0.4824(6) 0.4492(4) 0.111(7) Uani 1 1 d . U . . .
C77E C 0.3238(4) 0.5096(6) 0.4368(4) 0.108(7) Uani 1 1 d . U . . .
H77E H 0.313534 0.522601 0.440283 0.129 Uiso 1 1 calc R U . . .
C78E C 0.3501(4) 0.4048(6) 0.4532(4) 0.142(10) Uani 1 1 d . U . . .
H78M H 0.358938 0.387429 0.462497 0.213 Uiso 1 1 calc R U . . .
H78N H 0.337026 0.407320 0.456403 0.213 Uiso 1 1 calc R U . . .
H78O H 0.346763 0.397526 0.438584 0.213 Uiso 1 1 calc R U . . .
C79E C 0.3297(4) 0.4747(6) 0.4687(4) 0.135(9) Uani 1 1 d . U . . .
H79M H 0.338212 0.455074 0.475814 0.202 Uiso 1 1 calc R U . . .
H79N H 0.333158 0.494753 0.477958 0.202 Uiso 1 1 calc R U . . .
H79O H 0.314839 0.469172 0.465204 0.202 Uiso 1 1 calc R U . . .
C80E C 0.2320(8) 0.6106(12) 0.3683(7) 0.282(19) Uani 1 1 d D U . . .
C85E C 0.3723(4) 0.4529(5) 0.4213(4) 0.101(5) Uani 1 1 d . U . . .
H85E H 0.371993 0.429217 0.426964 0.121 Uiso 1 1 calc R U . . .
O1F O 0.2677(3) 0.6922(4) 0.0215(3) 0.135(6) Uani 1 1 d . U . . .
O5F O 0.2228(3) 0.7631(5) 0.0215(3) 0.133(6) Uani 1 1 d . U . . .
N1F N 0.2634(2) 0.7866(4) 0.2297(3) 0.133(6) Uani 1 1 d G U . . .
C1F C 0.2496(3) 0.7877(4) 0.2410(2) 0.149(9) Uani 1 1 d G U . . .
H1F H 0.251724 0.803758 0.252045 0.178 Uiso 1 1 calc R U . . .
C2F C 0.2327(3) 0.7653(5) 0.2360(3) 0.158(9) Uani 1 1 d G U . . .
H2F H 0.223221 0.766006 0.243694 0.190 Uiso 1 1 calc R U . . .
C3F C 0.2296(2) 0.7418(4) 0.2198(3) 0.151(9) Uani 1 1 d G U . . .
H3F H 0.218000 0.726453 0.216386 0.181 Uiso 1 1 calc R U . . .
C4F C 0.2434(3) 0.7407(4) 0.2085(2) 0.136(8) Uani 1 1 d G U . . .
C5F C 0.2603(3) 0.7631(4) 0.2135(3) 0.128(8) Uani 1 1 d G U . . .
H5F H 0.269785 0.762405 0.205781 0.154 Uiso 1 1 calc R U . . .
C6F C 0.2399(5) 0.7178(7) 0.1911(5) 0.142(9) Uani 1 1 d . U . . .
O6F O 0.2552(6) 0.9475(11) 0.1538(7) 0.73(4) Uani 1 1 d D U . . .
C7F C 0.2399(5) 0.6983(7) 0.1785(5) 0.142(8) Uani 1 1 d . U . . .
C8F C 0.2400(7) 0.6696(9) 0.1625(8) 0.147(9) Uani 0.5 1 d G U P A 1
C9F C 0.2406(7) 0.6782(8) 0.1428(8) 0.147(9) Uani 0.5 1 d G U P A 1
H9F H 0.238819 0.701389 0.138255 0.176 Uiso 0.5 1 calc R U P A 1
C10F C 0.2439(7) 0.6528(13) 0.1298(6) 0.147(9) Uani 0.5 1 d G U P A 1
C11F C 0.2465(6) 0.6189(10) 0.1364(7) 0.158(11) Uani 0.5 1 d G U P A 1
H11F H 0.248733 0.601573 0.127514 0.189 Uiso 0.5 1 calc R U P A 1
C12F C 0.2459(5) 0.6103(7) 0.1562(7) 0.163(12) Uani 0.5 1 d DG U P A 1
C13F C 0.2426(6) 0.6356(11) 0.1692(5) 0.159(11) Uani 0.5 1 d G U P A 1
H13F H 0.242141 0.629703 0.182675 0.191 Uiso 0.5 1 calc R U P A 1
O2F O 0.2499(8) 0.5752(7) 0.1606(7) 0.243(19) Uani 0.5 1 d D U P A 1
C8Q C 0.2321(7) 0.6769(10) 0.1591(7) 0.147(9) Uani 0.5 1 d G U P A 2
C9Q C 0.2393(7) 0.6814(9) 0.1423(9) 0.145(9) Uani 0.5 1 d G U P A 2
C10Q C 0.2342(8) 0.6576(13) 0.1261(7) 0.147(9) Uani 0.5 1 d G U P A 2
C11Q C 0.2220(7) 0.6292(11) 0.1267(6) 0.157(11) Uani 0.5 1 d G U P A 2
C12Q C 0.2148(7) 0.6248(9) 0.1435(8) 0.171(12) Uani 0.5 1 d G U P A 2
C13Q C 0.2199(7) 0.6486(12) 0.1597(6) 0.156(11) Uani 0.5 1 d G U P A 2
O2Q O 0.1977(9) 0.5960(11) 0.1407(8) 0.25(2) Uani 0.5 1 d . U P A 2
O10F O 0.4223(4) 0.6860(11) 0.1428(6) 0.44(2) Uani 1 1 d D U . . .
C14F C 0.2406(5) 0.6640(7) 0.1072(6) 0.140(8) Uani 1 1 d . U . . .
C15F C 0.2448(4) 0.6702(6) 0.0928(6) 0.123(8) Uani 1 1 d . U . . .
C16F C 0.2498(4) 0.6770(7) 0.0745(5) 0.109(6) Uani 1 1 d . U . . .
C17F C 0.2538(3) 0.7094(6) 0.0685(4) 0.106(7) Uani 1 1 d . U . . .
H17F H 0.251816 0.728571 0.076386 0.127 Uiso 1 1 calc R U . . .
C18F C 0.2607(4) 0.7156(7) 0.0513(4) 0.105(6) Uani 1 1 d . U . . .
C19F C 0.2623(4) 0.6871(8) 0.0394(5) 0.115(7) Uani 1 1 d . U . . .
C20F C 0.2579(4) 0.6530(7) 0.0444(4) 0.117(7) Uani 1 1 d . U . . .
C21F C 0.2514(4) 0.6477(6) 0.0616(4) 0.115(7) Uani 1 1 d . U . . .
H21F H 0.248045 0.625294 0.064946 0.138 Uiso 1 1 calc R U . . .
C22F C 0.2900(5) 0.6844(7) 0.0233(5) 0.169(11) Uani 1 1 d . U . . .
H22P H 0.291950 0.688902 0.009843 0.254 Uiso 1 1 calc R U . . .
H22Q H 0.299452 0.699007 0.034161 0.254 Uiso 1 1 calc R U . . .
H22R H 0.293025 0.660227 0.027113 0.254 Uiso 1 1 calc R U . . .
C23F C 0.2600(4) 0.6217(6) 0.0308(4) 0.154(10) Uani 1 1 d . U . . .
H23M H 0.264709 0.629698 0.019321 0.230 Uiso 1 1 calc R U . . .
H23N H 0.270271 0.605436 0.039534 0.230 Uiso 1 1 calc R U . . .
H23O H 0.246388 0.610301 0.024894 0.230 Uiso 1 1 calc R U . . .
N2F N 0.3763(3) 0.8273(3) 0.2299(3) 0.128(7) Uani 1 1 d G U . . .
C29F C 0.3892(2) 0.8536(5) 0.2408(3) 0.161(10) Uani 1 1 d G U . . .
H29F H 0.401684 0.848396 0.252024 0.194 Uiso 1 1 calc R U . . .
C30F C 0.3839(3) 0.8876(4) 0.2353(3) 0.163(10) Uani 1 1 d G U . . .
H30F H 0.392728 0.905627 0.242818 0.195 Uiso 1 1 calc R U . . .
C31F C 0.3656(3) 0.8953(3) 0.2189(3) 0.152(9) Uani 1 1 d G U . . .
H31F H 0.362004 0.918563 0.215203 0.182 Uiso 1 1 calc R U . . .
C32F C 0.3527(2) 0.8690(5) 0.2080(3) 0.137(9) Uani 1 1 d G U . . .
C33F C 0.3580(3) 0.8350(4) 0.2135(3) 0.144(9) Uani 1 1 d G U . . .
H33F H 0.349193 0.817035 0.205999 0.172 Uiso 1 1 calc R U . . .
C34F C 0.3343(5) 0.8765(7) 0.1919(5) 0.139(9) Uani 1 1 d . U . . .
C35F C 0.3193(5) 0.8806(7) 0.1783(5) 0.146(10) Uani 1 1 d . U . . .
C36F C 0.2997(3) 0.8891(6) 0.1612(3) 0.196(11) Uani 1 1 d G U . . .
C37F C 0.2927(3) 0.8709(4) 0.1425(4) 0.148(9) Uani 1 1 d G U . . .
H37F H 0.301189 0.853381 0.139748 0.178 Uiso 1 1 calc R U . . .
C38F C 0.2732(4) 0.8783(6) 0.1278(3) 0.211(12) Uani 1 1 d G U . . .
C39F C 0.2608(3) 0.9038(7) 0.1319(4) 0.348(17) Uani 1 1 d G U . . .
H39F H 0.247451 0.908882 0.121848 0.418 Uiso 1 1 calc R U . . .
C40F C 0.2678(4) 0.9220(7) 0.1506(5) 0.411(19) Uani 1 1 d DG U . . .
C41F C 0.2872(5) 0.9147(7) 0.1653(4) 0.336(17) Uani 1 1 d G U . . .
H41F H 0.292044 0.927101 0.178091 0.403 Uiso 1 1 calc R U . . .
C42F C 0.2654(5) 0.8612(8) 0.1074(6) 0.149(10) Uani 1 1 d . U . . .
C43F C 0.2592(4) 0.8444(7) 0.0924(5) 0.122(8) Uani 1 1 d . U . . .
C44F C 0.2498(5) 0.8246(7) 0.0736(5) 0.117(7) Uani 1 1 d . U . . .
C45F C 0.2613(4) 0.7979(6) 0.0679(4) 0.116(7) Uani 1 1 d . U . . .
H45F H 0.275537 0.794522 0.076363 0.139 Uiso 1 1 calc R U . . .
C46F C 0.2530(4) 0.7766(7) 0.0506(5) 0.111(7) Uani 1 1 d . U . . .
C47F C 0.2323(5) 0.7837(7) 0.0392(5) 0.119(7) Uani 1 1 d . U . . .
C48F C 0.2191(4) 0.8081(7) 0.0442(4) 0.113(7) Uani 1 1 d . U . . .
C49F C 0.2287(4) 0.8307(6) 0.0611(4) 0.117(7) Uani 1 1 d . U . . .
H49F H 0.221099 0.849546 0.063976 0.140 Uiso 1 1 calc R U . . .
C50F C 0.2093(4) 0.7354(6) 0.0237(5) 0.160(11) Uani 1 1 d . U . . .
H50P H 0.203734 0.723126 0.010334 0.241 Uiso 1 1 calc R U . . .
H50Q H 0.217483 0.719492 0.034599 0.241 Uiso 1 1 calc R U . . .
H50R H 0.197749 0.744844 0.027613 0.241 Uiso 1 1 calc R U . . .
C51F C 0.1958(4) 0.8150(7) 0.0306(4) 0.153(10) Uani 1 1 d . U . . .
H51P H 0.191120 0.797605 0.019562 0.230 Uiso 1 1 calc R U . . .
H51Q H 0.186934 0.813899 0.039526 0.230 Uiso 1 1 calc R U . . .
H51R H 0.194567 0.837827 0.024236 0.230 Uiso 1 1 calc R U . . .
N3F N 0.3404(2) 0.6375(4) 0.2300(3) 0.131(6) Uani 1 1 d G U . . .
C57F C 0.3523(3) 0.6103(5) 0.2410(2) 0.156(9) Uani 1 1 d G U . . .
H57F H 0.348951 0.599991 0.252231 0.188 Uiso 1 1 calc R U . . .
C58F C 0.3692(3) 0.5981(4) 0.2357(3) 0.163(9) Uani 1 1 d G U . . .
H58F H 0.377389 0.579544 0.243302 0.196 Uiso 1 1 calc R U . . .
C59F C 0.3742(2) 0.6132(5) 0.2193(3) 0.157(9) Uani 1 1 d G U . . .
H59F H 0.385745 0.604870 0.215721 0.189 Uiso 1 1 calc R U . . .
C60F C 0.3623(3) 0.6404(5) 0.2083(3) 0.135(8) Uani 1 1 d G U . . .
C61F C 0.3454(3) 0.6525(4) 0.2136(3) 0.138(8) Uani 1 1 d G U . . .
H61F H 0.337225 0.671090 0.205997 0.165 Uiso 1 1 calc R U . . .
C62F C 0.3672(4) 0.6568(7) 0.1908(5) 0.129(8) Uani 1 1 d . U . . .
C63F C 0.3699(5) 0.6706(8) 0.1769(5) 0.151(9) Uani 1 1 d . U . . .
C64F C 0.3757(4) 0.6839(7) 0.1601(3) 0.198(10) Uani 1 1 d G U . . .
C65F C 0.3612(3) 0.7008(6) 0.1434(4) 0.167(9) Uani 1 1 d G U . . .
H65F H 0.347189 0.703709 0.143088 0.200 Uiso 1 1 calc R U . . .
C66F C 0.3673(4) 0.7136(7) 0.1271(3) 0.203(10) Uani 1 1 d G U . . .
C67F C 0.3878(4) 0.7094(8) 0.1275(4) 0.302(14) Uani 1 1 d G U . . .
H67F H 0.391981 0.718092 0.116332 0.362 Uiso 1 1 calc R U . . .
C68F C 0.4023(3) 0.6924(8) 0.1442(5) 0.330(14) Uani 1 1 d DG U . . .
C69F C 0.3962(4) 0.6796(7) 0.1604(4) 0.291(13) Uani 1 1 d G U . . .
H69F H 0.406083 0.668040 0.171856 0.349 Uiso 1 1 calc R U . . .
C70F C 0.3515(5) 0.7242(8) 0.1088(6) 0.151(10) Uani 1 1 d . U . . .
C71F C 0.3401(5) 0.7349(6) 0.0933(5) 0.112(8) Uani 1 1 d . U . . .
C72F C 0.3240(5) 0.7499(6) 0.0740(4) 0.112(7) Uani 1 1 d . U . . .
C73F C 0.3018(4) 0.7424(6) 0.0679(4) 0.109(7) Uani 1 1 d . U . . .
H73F H 0.297259 0.726086 0.075990 0.131 Uiso 1 1 calc R U . . .
C74F C 0.2868(5) 0.7575(6) 0.0510(5) 0.113(7) Uani 1 1 d . U . . .
C75F C 0.2952(5) 0.7794(6) 0.0389(4) 0.110(7) Uani 1 1 d . U . . .
C76F C 0.3168(5) 0.7885(6) 0.0442(4) 0.110(7) Uani 1 1 d . U . . .
C77F C 0.3311(4) 0.7738(6) 0.0609(4) 0.113(7) Uani 1 1 d . U . . .
H77F H 0.345565 0.778743 0.064197 0.135 Uiso 1 1 calc R U . . .
C78F C 0.2745(5) 0.8295(7) 0.0234(5) 0.171(12) Uani 1 1 d . U . . .
H78P H 0.264485 0.837099 0.010035 0.256 Uiso 1 1 calc R U . . .
H78Q H 0.267965 0.830462 0.034315 0.256 Uiso 1 1 calc R U . . .
H78R H 0.286867 0.844455 0.027309 0.256 Uiso 1 1 calc R U . . .
C79F C 0.3250(4) 0.8150(6) 0.0312(4) 0.160(11) Uani 1 1 d . U . . .
H79P H 0.313120 0.823790 0.019502 0.240 Uiso 1 1 calc R U . . .
H79Q H 0.331955 0.834091 0.040241 0.240 Uiso 1 1 calc R U . . .
H79R H 0.334943 0.803629 0.025616 0.240 Uiso 1 1 calc R U . . .
C85F C 0.2654(4) 0.7497(6) 0.0446(4) 0.114(6) Uani 1 1 d . U . . .
H85F H 0.260434 0.749328 0.028874 0.137 Uiso 1 1 calc R U . . .
O9G O 0.3173(3) 0.7999(4) 0.1384(3) 0.114(5) Uani 1 1 d . U . . .
C1G C 0.2828(5) 0.8219(7) 0.3373(5) 0.137(9) Uani 1 1 d . U . . .
H1G H 0.286312 0.840795 0.346697 0.165 Uiso 1 1 calc R U . . .
O1G O 0.3113(3) 0.6930(4) 0.1391(3) 0.121(5) Uani 1 1 d . U . . .
N1G N 0.2639(3) 0.8211(5) 0.3234(4) 0.113(6) Uani 1 1 d . U . . .
C2G C 0.2980(5) 0.7975(7) 0.3392(5) 0.148(9) Uani 1 1 d . U . . .
H2G H 0.311690 0.799563 0.349089 0.177 Uiso 1 1 calc R U . . .
N2G N 0.4409(3) 0.8553(5) 0.3237(4) 0.119(7) Uani 1 1 d . U . . .
O2G O 0.2226(5) 0.6304(9) 0.2401(7) 0.47(2) Uani 1 1 d D U . . .
N3G N 0.3693(3) 0.5738(5) 0.3236(4) 0.115(6) Uani 1 1 d . U . . .
C3G C 0.2922(5) 0.7701(8) 0.3259(5) 0.152(9) Uani 1 1 d . U . . .
H3G H 0.301499 0.751275 0.327455 0.182 Uiso 1 1 calc R U . . .
C4G C 0.2728(5) 0.7694(8) 0.3104(5) 0.131(8) Uani 1 1 d . U . . .
O5G O 0.2606(3) 0.7559(4) 0.1388(3) 0.119(5) Uani 1 1 d . U . . .
C5G C 0.2596(5) 0.7946(7) 0.3101(5) 0.133(8) Uani 1 1 d . U . . .
H5G H 0.246111 0.793739 0.299645 0.159 Uiso 1 1 calc R U . . .
C6G C 0.2683(5) 0.7413(8) 0.2961(5) 0.141(9) Uani 1 1 d . U . . .
O6G O 0.3217(7) 0.9702(6) 0.2448(9) 0.61(4) Uani 1 1 d D U . . .
C7G C 0.2655(5) 0.7207(7) 0.2831(5) 0.148(9) Uani 1 1 d . U . . .
C8G C 0.2617(4) 0.6963(5) 0.2657(3) 0.164(9) Uani 1 1 d G U . . .
C9G C 0.2750(3) 0.6935(4) 0.2540(3) 0.130(8) Uani 1 1 d G U . . .
H9G H 0.286986 0.708000 0.257032 0.156 Uiso 1 1 calc R U . . .
C10G C 0.2709(3) 0.6696(5) 0.2379(3) 0.151(8) Uani 1 1 d G U . . .
C11G C 0.2535(4) 0.6484(5) 0.2335(3) 0.226(11) Uani 1 1 d G U . . .
H11G H 0.250665 0.632026 0.222518 0.271 Uiso 1 1 calc R U . . .
C12G C 0.2401(3) 0.6512(6) 0.2452(4) 0.263(12) Uani 1 1 d DG U . . .
C13G C 0.2442(3) 0.6752(6) 0.2613(4) 0.233(12) Uani 1 1 d G U . . .
H13G H 0.235031 0.677105 0.269263 0.280 Uiso 1 1 calc R U . . .
O10G O 0.4441(5) 0.6493(10) 0.2404(7) 0.48(2) Uani 1 1 d D U . . .
C14G C 0.2848(5) 0.6664(6) 0.2257(4) 0.119(7) Uani 1 1 d . U . . .
C15G C 0.2910(4) 0.6670(6) 0.2113(4) 0.115(7) Uani 1 1 d . U . . .
C16G C 0.2943(3) 0.6721(4) 0.1908(2) 0.112(7) Uani 1 1 d G U . . .
C17G C 0.2959(2) 0.7060(4) 0.1852(3) 0.100(6) Uani 1 1 d G U . . .
H17G H 0.293813 0.724154 0.193637 0.119 Uiso 1 1 calc R U . . .
C18G C 0.3007(2) 0.7134(3) 0.1672(3) 0.103(6) Uani 1 1 d G U . . .
C19G C 0.3038(3) 0.6868(5) 0.1548(2) 0.110(6) Uani 1 1 d G U . . .
C20G C 0.3022(3) 0.6529(4) 0.1604(3) 0.114(7) Uani 1 1 d G U . . .
C21G C 0.2974(3) 0.6456(3) 0.1785(3) 0.119(7) Uani 1 1 d G U . . .
H21G H 0.296310 0.622375 0.182311 0.143 Uiso 1 1 calc R U . . .
C22G C 0.2954(4) 0.6919(7) 0.1202(4) 0.140(10) Uani 1 1 d . U . . .
H22S H 0.301007 0.696466 0.108874 0.210 Uiso 1 1 calc R U . . .
H22T H 0.288840 0.669157 0.118261 0.210 Uiso 1 1 calc R U . . .
H22U H 0.284866 0.709359 0.120016 0.210 Uiso 1 1 calc R U . . .
C29G C 0.4383(5) 0.8331(7) 0.3369(5) 0.136(9) Uani 1 1 d . U . . .
H29G H 0.450745 0.822530 0.345885 0.163 Uiso 1 1 calc R U . . .
C30G C 0.4209(5) 0.8233(8) 0.3396(5) 0.145(9) Uani 1 1 d . U . . .
H30G H 0.420677 0.807405 0.350158 0.174 Uiso 1 1 calc R U . . .
C31G C 0.4030(5) 0.8377(8) 0.3260(5) 0.143(9) Uani 1 1 d . U . . .
H31G H 0.389869 0.831189 0.327022 0.172 Uiso 1 1 calc R U . . .
C32G C 0.4035(5) 0.8611(8) 0.3112(5) 0.136(8) Uani 1 1 d . U . . .
C33G C 0.4229(5) 0.8690(7) 0.3109(5) 0.133(8) Uani 1 1 d . U . . .
H33G H 0.423877 0.885475 0.300917 0.159 Uiso 1 1 calc R U . . .
C34G C 0.3846(5) 0.8746(7) 0.2959(6) 0.137(9) Uani 1 1 d . U . . .
C35G C 0.3689(5) 0.8814(8) 0.2835(6) 0.143(9) Uani 1 1 d . U . . .
C36G C 0.3500(3) 0.8922(6) 0.2663(3) 0.161(10) Uani 1 1 d G U . . .
C37G C 0.3365(3) 0.8675(4) 0.2542(3) 0.133(8) Uani 1 1 d G U . . .
H37G H 0.339467 0.843834 0.256994 0.159 Uiso 1 1 calc R U . . .
C38G C 0.3187(3) 0.8775(5) 0.2379(3) 0.147(9) Uani 1 1 d G U . . .
C39G C 0.3144(3) 0.9122(6) 0.2338(4) 0.250(15) Uani 1 1 d G U . . .
H39G H 0.302172 0.918973 0.222648 0.300 Uiso 1 1 calc R U . . .
C40G C 0.3279(4) 0.9368(4) 0.2459(5) 0.309(17) Uani 1 1 d DG U . . .
C41G C 0.3457(4) 0.9268(5) 0.2621(4) 0.259(15) Uani 1 1 d G U . . .
H41G H 0.354983 0.943698 0.270374 0.311 Uiso 1 1 calc R U . . .
C42G C 0.3032(4) 0.8523(7) 0.2256(5) 0.121(7) Uani 1 1 d . U . . .
C43G C 0.2933(4) 0.8365(7) 0.2107(5) 0.115(7) Uani 1 1 d . U . . .
C44G C 0.2845(4) 0.8182(7) 0.1908(5) 0.112(7) Uani 1 1 d . U . . .
C45G C 0.2973(4) 0.7960(6) 0.1851(4) 0.102(7) Uani 1 1 d . U . . .
H45G H 0.311695 0.794343 0.193429 0.123 Uiso 1 1 calc R U . . .
C46G C 0.2894(4) 0.7757(6) 0.1671(4) 0.105(6) Uani 1 1 d . U . . .
C47G C 0.2675(4) 0.7787(7) 0.1551(4) 0.107(7) Uani 1 1 d . U . . .
C48G C 0.2549(4) 0.8010(7) 0.1614(5) 0.124(8) Uani 1 1 d . U . . .
C49G C 0.2639(4) 0.8204(6) 0.1785(4) 0.120(8) Uani 1 1 d . U . . .
H49G H 0.255309 0.836706 0.182293 0.144 Uiso 1 1 calc R U . . .
C50G C 0.2574(4) 0.7702(6) 0.1190(4) 0.136(9) Uani 1 1 d . U . . .
H50S H 0.252514 0.752380 0.108221 0.204 Uiso 1 1 calc R U . . .
H50T H 0.246895 0.788491 0.116301 0.204 Uiso 1 1 calc R U . . .
H50U H 0.270648 0.779809 0.118475 0.204 Uiso 1 1 calc R U . . .
C51G C 0.2317(4) 0.8035(8) 0.1484(5) 0.177(12) Uani 1 1 d . U . . .
H51S H 0.228500 0.787200 0.136701 0.266 Uiso 1 1 calc R U . . .
H51T H 0.223216 0.798082 0.157206 0.266 Uiso 1 1 calc R U . . .
H51U H 0.228511 0.826867 0.142846 0.266 Uiso 1 1 calc R U . . .
C57G C 0.3651(5) 0.5926(7) 0.3374(5) 0.129(8) Uani 1 1 d . U . . .
H57G H 0.357788 0.583434 0.346051 0.155 Uiso 1 1 calc R U . . .
C58G C 0.3712(5) 0.6249(7) 0.3392(5) 0.143(8) Uani 1 1 d . U . . .
H58G H 0.369116 0.638204 0.350137 0.171 Uiso 1 1 calc R U . . .
C59G C 0.3801(5) 0.6400(7) 0.3266(5) 0.139(8) Uani 1 1 d . U . . .
H59G H 0.383680 0.663641 0.328222 0.166 Uiso 1 1 calc R U . . .
C60G C 0.3841(5) 0.6210(8) 0.3113(5) 0.130(8) Uani 1 1 d . U . . .
C61G C 0.3782(4) 0.5879(6) 0.3118(4) 0.116(7) Uani 1 1 d . U . . .
H61G H 0.381220 0.573069 0.302003 0.140 Uiso 1 1 calc R U . . .
C62G C 0.3924(5) 0.6339(7) 0.2950(5) 0.140(9) Uani 1 1 d . U . . .
C63G C 0.3986(5) 0.6461(7) 0.2826(6) 0.143(9) Uani 1 1 d . U . . .
C64G C 0.4038(4) 0.6612(5) 0.2659(3) 0.169(9) Uani 1 1 d G U . . .
C65G C 0.3928(3) 0.6887(5) 0.2542(3) 0.138(8) Uani 1 1 d G U . . .
H65G H 0.380986 0.697731 0.257042 0.165 Uiso 1 1 calc R U . . .
C66G C 0.3991(3) 0.7029(5) 0.2384(3) 0.158(9) Uani 1 1 d G U . . .
C67G C 0.4163(4) 0.6896(6) 0.2342(3) 0.232(12) Uani 1 1 d G U . . .
H67G H 0.420611 0.699374 0.223415 0.279 Uiso 1 1 calc R U . . .
C68G C 0.4274(3) 0.6622(6) 0.2459(4) 0.272(12) Uani 1 1 d DG U . . .
C69G C 0.4211(3) 0.6479(5) 0.2617(4) 0.247(12) Uani 1 1 d G U . . .
H69G H 0.428637 0.629158 0.269654 0.296 Uiso 1 1 calc R U . . .
C70G C 0.3871(4) 0.7300(7) 0.2264(5) 0.126(7) Uani 1 1 d . U . . .
C71G C 0.3779(4) 0.7459(6) 0.2115(5) 0.111(7) Uani 1 1 d . U . . .
C72G C 0.3623(4) 0.7600(6) 0.1913(4) 0.104(7) Uani 1 1 d . U . . .
C73G C 0.3415(4) 0.7478(6) 0.1848(4) 0.097(6) Uani 1 1 d . U . . .
H73G H 0.337881 0.730454 0.192800 0.117 Uiso 1 1 calc R U . . .
C74G C 0.3261(4) 0.7603(6) 0.1670(4) 0.107(6) Uani 1 1 d . U . . .
C75G C 0.3334(5) 0.7848(7) 0.1554(4) 0.109(7) Uani 1 1 d . U . . .
C76G C 0.3540(4) 0.7967(7) 0.1615(4) 0.115(7) Uani 1 1 d . U . . .
C77G C 0.3678(4) 0.7826(7) 0.1789(4) 0.124(8) Uani 1 1 d . U . . .
H77G H 0.382101 0.788975 0.182587 0.149 Uiso 1 1 calc R U . . .
C78G C 0.3165(4) 0.7869(6) 0.1193(4) 0.139(10) Uani 1 1 d . U . . .
H78S H 0.305184 0.798052 0.108194 0.208 Uiso 1 1 calc R U . . .
H78T H 0.329900 0.791113 0.117130 0.208 Uiso 1 1 calc R U . . .
H78U H 0.313899 0.762106 0.119069 0.208 Uiso 1 1 calc R U . . .
C79G C 0.3600(5) 0.8242(8) 0.1482(5) 0.204(15) Uani 1 1 d . U . . .
H79S H 0.347629 0.830695 0.136421 0.306 Uiso 1 1 calc R U . . .
H79T H 0.365587 0.844396 0.156924 0.306 Uiso 1 1 calc R U . . .
H79U H 0.370756 0.814922 0.142904 0.306 Uiso 1 1 calc R U . . .
C85G C 0.3029(4) 0.7488(6) 0.1591(4) 0.108(6) Uani 1 1 d . U . . .
H85G H 0.297686 0.748498 0.143376 0.130 Uiso 1 1 calc R U . . .
C1H C 0.4766(5) 0.8067(8) 0.3107(5) 0.149(9) Uani 1 1 d . U . . .
H1H H 0.464211 0.813988 0.300077 0.179 Uiso 1 1 calc R U . . .
O1H O 0.6883(3) 0.9363(6) 0.4325(4) 0.178(8) Uani 1 1 d . U . . .
N1H N 0.4847(3) 0.8287(5) 0.3268(4) 0.119(6) Uani 1 1 d . U . . .
C2H C 0.4841(5) 0.7749(8) 0.3078(5) 0.151(10) Uani 1 1 d . U . . .
H2H H 0.476939 0.760590 0.296306 0.181 Uiso 1 1 calc R U . . .
O2H O 0.5908(4) 0.6979(6) 0.4261(4) 0.200(8) Uani 1 1 d D U . . .
N2H N 0.4579(4) 0.9313(5) 0.4154(4) 0.135(7) Uani 1 1 d . U . . .
C3H C 0.5020(4) 0.7655(7) 0.3222(5) 0.139(9) Uani 1 1 d . U . . .
H3H H 0.507921 0.744181 0.320415 0.167 Uiso 1 1 calc R U . . .
O3H O 0.5919(7) 0.6195(10) 0.4314(8) 0.41(2) Uani 1 1 d . U . . .
N3H N 0.5007(3) 0.7460(6) 0.4462(3) 0.121(6) Uani 1 1 d . U . . .
C4H C 0.5125(5) 0.7848(7) 0.3397(5) 0.123(8) Uani 1 1 d . U . . .
O5H O 0.6785(4) 0.9980(5) 0.4768(4) 0.176(7) Uani 1 1 d . U . . .
C5H C 0.5028(4) 0.8150(6) 0.3412(5) 0.118(7) Uani 1 1 d . U . . .
H5H H 0.509073 0.828160 0.353557 0.141 Uiso 1 1 calc R U . . .
O6H O 0.5343(4) 0.9850(6) 0.3284(4) 0.200(8) Uani 1 1 d D U . . .
C6H C 0.5314(5) 0.7751(6) 0.3561(5) 0.111(8) Uani 1 1 d . U . . .
O7H O 0.5423(7) 0.9563(12) 0.2939(7) 0.353(16) Uani 1 1 d D U . . .
C7H C 0.5470(5) 0.7692(6) 0.3699(5) 0.111(8) Uani 1 1 d . U . . .
O8H O 0.5232(9) 0.8703(14) 0.2979(8) 0.43(2) Uani 1 1 d D U . . .
C8H C 0.5659(5) 0.7643(8) 0.3865(5) 0.131(8) Uani 1 1 d . U . . .
O9H O 0.6976(3) 0.8991(5) 0.4909(3) 0.146(6) Uani 1 1 d . U . . .
C9H C 0.5817(4) 0.7883(7) 0.3927(5) 0.125(8) Uani 1 1 d . U . . .
H9H H 0.579800 0.809579 0.385388 0.149 Uiso 1 1 calc R U . . .
O10H O 0.5423(4) 0.9515(6) 0.5210(5) 0.245(10) Uani 1 1 d D U . . .
C10H C 0.5998(5) 0.7830(9) 0.4085(5) 0.135(8) Uani 1 1 d . U . . .
C11H C 0.6024(4) 0.7514(8) 0.4195(5) 0.141(8) Uani 1 1 d . U . . .
H11H H 0.615127 0.747052 0.430670 0.170 Uiso 1 1 calc R U . . .
C12H C 0.5871(6) 0.7275(8) 0.4143(5) 0.152(9) Uani 1 1 d D U . . .
C13H C 0.5697(4) 0.7327(8) 0.3976(5) 0.133(8) Uani 1 1 d . U . . .
H13H H 0.559765 0.714736 0.393020 0.160 Uiso 1 1 calc R U . . .
C14H C 0.6159(5) 0.8097(8) 0.4137(5) 0.136(9) Uani 1 1 d . U . . .
C15H C 0.6289(5) 0.8319(9) 0.4181(5) 0.133(8) Uani 1 1 d . U . . .
C16H C 0.6442(5) 0.8589(9) 0.4233(5) 0.134(8) Uani 1 1 d . U . . .
C17H C 0.6476(4) 0.8813(7) 0.4379(4) 0.125(8) Uani 1 1 d . U . . .
H17H H 0.639312 0.879536 0.446790 0.151 Uiso 1 1 calc R U . . .
C18H C 0.6617(4) 0.9071(8) 0.4421(5) 0.130(7) Uani 1 1 d . U . . .
C19H C 0.6737(5) 0.9079(9) 0.4301(6) 0.155(8) Uani 1 1 d . U . . .
C20H C 0.6728(5) 0.8880(9) 0.4145(6) 0.176(9) Uani 1 1 d . U . . .
C21H C 0.6562(5) 0.8621(8) 0.4108(5) 0.162(9) Uani 1 1 d . U . . .
H21H H 0.653787 0.846995 0.399240 0.195 Uiso 1 1 calc R U . . .
C22H C 0.7079(6) 0.9271(11) 0.4428(7) 0.27(2) Uani 1 1 d . U . . .
H22V H 0.717215 0.946791 0.444081 0.409 Uiso 1 1 calc R U . . .
H22W H 0.708910 0.918921 0.456829 0.409 Uiso 1 1 calc R U . . .
H101 H 0.712025 0.908597 0.435153 0.409 Uiso 1 1 calc R U . . .
C23H C 0.6855(6) 0.8905(10) 0.3979(6) 0.261(18) Uani 1 1 d . U . . .
H23P H 0.681292 0.871455 0.387855 0.391 Uiso 1 1 calc R U . . .
H23Q H 0.682208 0.912338 0.390268 0.391 Uiso 1 1 calc R U . . .
H23R H 0.700590 0.889198 0.405429 0.391 Uiso 1 1 calc R U . . .
C23G C 0.3068(5) 0.6221(6) 0.1489(4) 0.160(11) Uani 1 1 d . U . . .
H23S H 0.304541 0.600907 0.155665 0.239 Uiso 1 1 calc R U . . .
H23T H 0.297335 0.622372 0.134268 0.239 Uiso 1 1 calc R U . . .
H23U H 0.321331 0.623048 0.149160 0.239 Uiso 1 1 calc R U . . .
C24H C 0.5728(6) 0.6715(10) 0.4227(7) 0.239(13) Uani 1 1 d . U . . .
C25H C 0.5791(8) 0.6447(13) 0.4393(9) 0.287(17) Uani 1 1 d . U . . .
C29H C 0.4410(5) 0.9533(8) 0.4124(5) 0.168(10) Uani 1 1 d . U . . .
H29H H 0.429712 0.947148 0.417163 0.202 Uiso 1 1 calc R U . . .
C30H C 0.4409(5) 0.9841(8) 0.4026(6) 0.176(10) Uani 1 1 d . U . . .
H30H H 0.429840 1.000045 0.400987 0.211 Uiso 1 1 calc R U . . .
C31H C 0.4573(5) 0.9919(8) 0.3948(6) 0.172(10) Uani 1 1 d . U . . .
H31H H 0.457149 1.013188 0.387793 0.207 Uiso 1 1 calc R U . . .
C32H C 0.4743(6) 0.9684(8) 0.3972(5) 0.145(8) Uani 1 1 d . U . . .
C33H C 0.4731(5) 0.9402(7) 0.4067(5) 0.143(8) Uani 1 1 d . U . . .
H33H H 0.483697 0.923675 0.407819 0.171 Uiso 1 1 calc R U . . .
C34H C 0.4911(6) 0.9764(7) 0.3909(5) 0.151(9) Uani 1 1 d . U . . .
C35H C 0.5058(6) 0.9811(6) 0.3860(5) 0.137(8) Uani 1 1 d . U . . .
C36H C 0.5230(6) 0.9841(7) 0.3782(6) 0.139(8) Uani 1 1 d . U . . .
C37H C 0.5435(5) 0.9857(6) 0.3917(5) 0.132(8) Uani 1 1 d . U . . .
H37H H 0.545196 0.984275 0.406232 0.159 Uiso 1 1 calc R U . . .
C38H C 0.5609(6) 0.9889(7) 0.3872(6) 0.136(8) Uani 1 1 d . U . . .
C39H C 0.5583(5) 0.9885(7) 0.3658(6) 0.140(8) Uani 1 1 d . U . . .
H39H H 0.570552 0.990218 0.362022 0.168 Uiso 1 1 calc R U . . .
C40H C 0.5391(6) 0.9857(8) 0.3496(5) 0.161(8) Uani 1 1 d D U . . .
C41H C 0.5223(5) 0.9840(7) 0.3578(6) 0.144(8) Uani 1 1 d . U . . .
H41H H 0.508673 0.982477 0.347624 0.173 Uiso 1 1 calc R U . . .
C42H C 0.5821(6) 0.9919(7) 0.4020(6) 0.141(9) Uani 1 1 d . U . . .
C43H C 0.5992(6) 0.9934(7) 0.4151(6) 0.140(9) Uani 1 1 d . U . . .
C44H C 0.6201(5) 0.9934(8) 0.4308(5) 0.140(9) Uani 1 1 d . U . . .
C45H C 0.6325(5) 0.9649(7) 0.4363(5) 0.130(8) Uani 1 1 d . U . . .
H45H H 0.627597 0.944087 0.429020 0.156 Uiso 1 1 calc R U . . .
C46H C 0.6514(5) 0.9647(8) 0.4517(5) 0.128(7) Uani 1 1 d . U . . .
C47H C 0.6586(6) 0.9942(10) 0.4606(6) 0.160(9) Uani 1 1 d . U . . .
C48H C 0.6495(6) 1.0253(9) 0.4560(6) 0.172(10) Uani 1 1 d . U . . .
C49H C 0.6286(5) 1.0244(8) 0.4407(5) 0.169(10) Uani 1 1 d . U . . .
H49H H 0.620481 1.044899 0.437383 0.202 Uiso 1 1 calc R U . . .
C50H C 0.6959(5) 1.0076(9) 0.4695(6) 0.228(16) Uani 1 1 d . U . . .
H50V H 0.708822 1.009595 0.481517 0.342 Uiso 1 1 calc R U . . .
H50W H 0.697652 0.989893 0.459902 0.342 Uiso 1 1 calc R U . . .
H102 H 0.692754 1.029619 0.462120 0.342 Uiso 1 1 calc R U . . .
C51H C 0.6538(5) 1.0607(7) 0.4672(6) 0.235(17) Uani 1 1 d . U . . .
H51V H 0.643678 1.077536 0.458810 0.353 Uiso 1 1 calc R U . . .
H51W H 0.652247 1.058628 0.481056 0.353 Uiso 1 1 calc R U . . .
H103 H 0.668032 1.068209 0.468774 0.353 Uiso 1 1 calc R U . . .
C52H C 0.5520(7) 0.9835(12) 0.3218(7) 0.244(12) Uani 1 1 d . U . . .
C52D C 0.2608(7) 0.5172(11) 0.4231(7) 0.237(14) Uiso 1 1 d . U . . .
C52B C 0.2516(11) 0.8321(17) 0.5332(10) 0.40(3) Uiso 1 1 d D U . . .
C52A C -0.0439(11) 0.7775(13) 0.3241(12) 0.41(3) Uiso 1 1 d D U . . .
C53H C 0.5404(9) 0.9924(13) 0.2971(9) 0.302(15) Uani 1 1 d D U . . .
C53D C 0.2371(8) 0.5191(11) 0.4338(8) 0.28(2) Uiso 1 1 d . U . . .
C54H C 0.5246(9) 0.9340(17) 0.2872(10) 0.357(19) Uani 1 1 d D U . . .
C53I C 0.5170(7) 0.5706(11) 0.3592(7) 0.262(18) Uiso 1 1 d . U . . .
C55H C 0.5147(11) 0.8932(17) 0.2808(9) 0.34(2) Uani 1 1 d D U . . .
C57H C 0.4948(5) 0.7226(8) 0.4579(5) 0.144(9) Uani 1 1 d . U . . .
H57H H 0.488455 0.701428 0.452142 0.173 Uiso 1 1 calc R U . . .
C58H C 0.4983(5) 0.7310(8) 0.4784(6) 0.155(9) Uani 1 1 d . U . . .
H58H H 0.494088 0.715400 0.486948 0.186 Uiso 1 1 calc R U . . .
C59H C 0.5082(5) 0.7622(8) 0.4874(5) 0.152(9) Uani 1 1 d . U . . .
H59H H 0.510224 0.768033 0.501554 0.182 Uiso 1 1 calc R U . . .
C60H C 0.5143(5) 0.7829(8) 0.4747(5) 0.124(8) Uani 1 1 d . U . . .
C61H C 0.5110(4) 0.7750(6) 0.4547(5) 0.113(7) Uani 1 1 d . U . . .
H61H H 0.515895 0.790036 0.446246 0.136 Uiso 1 1 calc R U . . .
C62H C 0.5255(5) 0.8135(8) 0.4845(5) 0.125(9) Uani 1 1 d . U . . .
C63H C 0.5350(5) 0.8382(8) 0.4898(5) 0.123(8) Uani 1 1 d . U . . .
C64H C 0.5481(5) 0.8677(8) 0.4974(4) 0.126(7) Uani 1 1 d . U . . .
C65H C 0.5685(5) 0.8713(7) 0.4965(4) 0.129(8) Uani 1 1 d . U . . .
H65H H 0.573804 0.853172 0.490374 0.155 Uiso 1 1 calc R U . . .
C66H C 0.5809(5) 0.8985(8) 0.5037(5) 0.142(8) Uani 1 1 d . U . . .
C67H C 0.5730(5) 0.9278(8) 0.5131(5) 0.167(9) Uani 1 1 d . U . . .
H67H H 0.581291 0.947727 0.517970 0.200 Uiso 1 1 calc R U . . .
C68H C 0.5519(5) 0.9245(8) 0.5147(6) 0.176(9) Uani 1 1 d D U . . .
C69H C 0.5406(5) 0.8962(7) 0.5069(5) 0.159(9) Uani 1 1 d . U . . .
H69H H 0.526841 0.894688 0.507535 0.190 Uiso 1 1 calc R U . . .
C70H C 0.6044(6) 0.9001(7) 0.5039(5) 0.140(9) Uani 1 1 d . U . . .
C71H C 0.6203(6) 0.9024(7) 0.5023(5) 0.140(9) Uani 1 1 d . U . . .
C72H C 0.6397(6) 0.9029(8) 0.4997(5) 0.132(8) Uani 1 1 d . U . . .
C73H C 0.6430(5) 0.9182(7) 0.4830(5) 0.124(7) Uani 1 1 d . U . . .
H73H H 0.631570 0.930537 0.473592 0.149 Uiso 1 1 calc R U . . .
C74H C 0.6612(5) 0.9173(7) 0.4785(5) 0.125(7) Uani 1 1 d . U . . .
C75H C 0.6784(6) 0.9013(8) 0.4936(6) 0.136(7) Uani 1 1 d . U . . .
C76H C 0.6749(6) 0.8847(7) 0.5097(6) 0.136(8) Uani 1 1 d . U . . .
C77H C 0.6561(5) 0.8847(7) 0.5137(5) 0.142(8) Uani 1 1 d . U . . .
H77H H 0.654543 0.872928 0.525338 0.171 Uiso 1 1 calc R U . . .
C78H C 0.7121(4) 0.9261(8) 0.5013(5) 0.174(12) Uani 1 1 d . U . . .
H78V H 0.725361 0.922949 0.498672 0.261 Uiso 1 1 calc R U . . .
H104 H 0.706043 0.948423 0.495772 0.261 Uiso 1 1 calc R U . . .
H105 H 0.714567 0.925191 0.516395 0.261 Uiso 1 1 calc R U . . .
C79H C 0.6927(4) 0.8648(7) 0.5260(5) 0.171(11) Uani 1 1 d . U . . .
H79V H 0.687446 0.854466 0.536439 0.257 Uiso 1 1 calc R U . . .
H106 H 0.697880 0.846761 0.518861 0.257 Uiso 1 1 calc R U . . .
H107 H 0.704185 0.880668 0.532921 0.257 Uiso 1 1 calc R U . . .
C85H C 0.6653(4) 0.9333(7) 0.4599(4) 0.129(7) Uani 1 1 d . U . . .
H85H H 0.680300 0.940845 0.464411 0.155 Uiso 1 1 calc R U . . .
C85I C 0.5484(3) 0.8718(6) 0.4212(4) 0.099(5) Uani 1 1 d . U . . .
H85I H 0.563060 0.880971 0.426765 0.119 Uiso 1 1 calc R U . . .
O1I O 0.5579(3) 0.9392(4) 0.4361(3) 0.117(5) Uani 1 1 d . U . . .
N1I N 0.4280(4) 0.6328(5) 0.4224(4) 0.126(7) Uani 1 1 d . U . . .
C1I C 0.4124(5) 0.6376(8) 0.4048(6) 0.146(10) Uani 1 1 d . U . . .
H1I H 0.407770 0.618728 0.395525 0.175 Uiso 1 1 calc R U . . .
O2I O 0.4488(6) 0.8218(8) 0.5098(5) 0.329(13) Uani 1 1 d D U . . .
N2I N 0.3947(5) 0.7730(6) 0.2687(4) 0.134(7) Uani 1 1 d . U . . .
C2I C 0.4025(5) 0.6680(9) 0.3992(6) 0.169(11) Uani 1 1 d . U . . .
H2I H 0.390397 0.669291 0.386971 0.203 Uiso 1 1 calc R U . . .
N3I N 0.3601(3) 0.8923(6) 0.4023(4) 0.128(7) Uani 1 1 d . U . . .
C3I C 0.4096(5) 0.6968(8) 0.4109(6) 0.152(9) Uani 1 1 d . U . . .
H3I H 0.403291 0.718647 0.407007 0.182 Uiso 1 1 calc R U . . .
C4I C 0.4261(5) 0.6918(9) 0.4281(6) 0.139(8) Uani 1 1 d . U . . .
O5I O 0.5790(3) 0.8432(4) 0.4564(3) 0.118(5) Uani 1 1 d . U . . .
C5I C 0.4365(5) 0.6596(7) 0.4359(6) 0.148(9) Uani 1 1 d . U . . .
H5I H 0.447774 0.657228 0.448788 0.178 Uiso 1 1 calc R U . . .
O6I O 0.4972(4) 0.6287(6) 0.3520(4) 0.220(10) Uani 1 1 d D U . . .
C6I C 0.4348(5) 0.7207(8) 0.4412(5) 0.141(9) Uani 1 1 d . U . . .
C7I C 0.4415(5) 0.7464(8) 0.4498(5) 0.145(9) Uani 1 1 d . U . . .
C8I C 0.4507(5) 0.7789(7) 0.4631(6) 0.144(8) Uani 1 1 d . U . . .
O9I O 0.5748(2) 0.8714(4) 0.3974(3) 0.114(5) Uani 1 1 d . U . . .
C9I C 0.4605(4) 0.8015(6) 0.4537(4) 0.119(7) Uani 1 1 d . U . . .
H9I H 0.461906 0.796962 0.440403 0.143 Uiso 1 1 calc R U . . .
O10I O 0.4287(5) 1.0130(8) 0.3285(6) 0.336(12) Uani 1 1 d D U . . .
C10I C 0.4682(5) 0.8309(8) 0.4647(5) 0.139(8) Uani 1 1 d . U . . .
C11I C 0.4645(6) 0.8383(8) 0.4830(6) 0.197(10) Uani 1 1 d . U . . .
H11I H 0.469433 0.859391 0.489918 0.236 Uiso 1 1 calc R U . . .
C12I C 0.4536(8) 0.8156(11) 0.4918(6) 0.243(11) Uani 1 1 d D U . . .
C13I C 0.4461(6) 0.7842(8) 0.4807(6) 0.198(10) Uani 1 1 d . U . . .
H13I H 0.438202 0.768039 0.485559 0.237 Uiso 1 1 calc R U . . .
C14I C 0.4773(4) 0.8582(7) 0.4553(4) 0.114(7) Uani 1 1 d . U . . .
C15I C 0.4887(4) 0.8776(6) 0.4503(4) 0.114(7) Uani 1 1 d . U . . .
C16I C 0.5075(4) 0.8924(6) 0.4471(4) 0.108(7) Uani 1 1 d . U . . .
C17I C 0.5187(4) 0.8760(6) 0.4370(4) 0.100(7) Uani 1 1 d . U . . .
H17I H 0.514788 0.853243 0.432305 0.120 Uiso 1 1 calc R U . . .
C18I C 0.5355(4) 0.8907(6) 0.4331(4) 0.105(6) Uani 1 1 d . U . . .
C19I C 0.5422(4) 0.9242(7) 0.4405(4) 0.107(6) Uani 1 1 d . U . . .
C20I C 0.5309(4) 0.9421(6) 0.4510(4) 0.118(7) Uani 1 1 d . U . . .
C21I C 0.5132(4) 0.9269(6) 0.4540(4) 0.116(7) Uani 1 1 d . U . . .
H21I H 0.505027 0.939507 0.460500 0.139 Uiso 1 1 calc R U . . .
C22I C 0.5775(4) 0.9375(7) 0.4536(5) 0.143(10) Uani 1 1 d . U . . .
H22Z H 0.588596 0.948828 0.449731 0.214 Uiso 1 1 calc R U . . .
H22Y H 0.575778 0.949041 0.465799 0.214 Uiso 1 1 calc R U . . .
H22 H 0.581250 0.913403 0.457051 0.214 Uiso 1 1 calc R U . . .
C23I C 0.5368(4) 0.9797(6) 0.4574(5) 0.156(10) Uani 1 1 d . U . . .
H23V H 0.527511 0.988756 0.464593 0.234 Uiso 1 1 calc R U . . .
H23W H 0.551352 0.980856 0.466748 0.234 Uiso 1 1 calc R U . . .
H23$ H 0.535185 0.993467 0.444787 0.234 Uiso 1 1 calc R U . . .
C29I C 0.3802(5) 0.7786(8) 0.2756(6) 0.144(9) Uani 1 1 d . U . . .
H29I H 0.368152 0.789843 0.266450 0.173 Uiso 1 1 calc R U . . .
C30I C 0.3800(5) 0.7701(7) 0.2950(5) 0.150(9) Uani 1 1 d . U . . .
H30I H 0.368394 0.774712 0.299476 0.180 Uiso 1 1 calc R U . . .
C31I C 0.3988(5) 0.7535(7) 0.3081(5) 0.144(8) Uani 1 1 d . U . . .
H31I H 0.399909 0.745615 0.321767 0.173 Uiso 1 1 calc R U . . .
C32I C 0.4149(5) 0.7496(7) 0.3004(5) 0.126(7) Uani 1 1 d . U . . .
C33I C 0.4126(5) 0.7591(7) 0.2802(5) 0.130(8) Uani 1 1 d . U . . .
H33I H 0.423635 0.755711 0.274653 0.156 Uiso 1 1 calc R U . . .
C34I C 0.4338(5) 0.7341(7) 0.3141(5) 0.131(8) Uani 1 1 d . U . . .
C35I C 0.4502(5) 0.7222(7) 0.3260(5) 0.129(9) Uani 1 1 d . U . . .
C36I C 0.4685(5) 0.7084(8) 0.3408(5) 0.118(8) Uani 1 1 d . U . . .
C37I C 0.4797(4) 0.7278(6) 0.3575(4) 0.107(7) Uani 1 1 d . U . . .
H37I H 0.475320 0.750641 0.358722 0.129 Uiso 1 1 calc R U . . .
C38I C 0.4969(4) 0.7156(7) 0.3725(5) 0.112(7) Uani 1 1 d . U . . .
C39I C 0.5033(4) 0.6813(7) 0.3728(5) 0.139(9) Uani 1 1 d . U . . .
H39I H 0.514549 0.671966 0.383988 0.167 Uiso 1 1 calc R U . . .
C40I C 0.4918(6) 0.6622(7) 0.3556(6) 0.173(10) Uani 1 1 d D U . . .
C41I C 0.4747(4) 0.6757(7) 0.3400(5) 0.142(9) Uani 1 1 d . U . . .
H41I H 0.467171 0.661592 0.328490 0.170 Uiso 1 1 calc R U . . .
C42I C 0.5081(4) 0.7346(6) 0.3918(4) 0.107(7) Uani 1 1 d . U . . .
C43I C 0.5203(4) 0.7525(6) 0.4060(4) 0.093(6) Uani 1 1 d . U . . .
C44I C 0.5357(4) 0.7770(6) 0.4178(4) 0.094(6) Uani 1 1 d . U . . .
C45I C 0.5346(4) 0.8107(6) 0.4129(4) 0.100(7) Uani 1 1 d . U . . .
H45I H 0.523724 0.818859 0.400867 0.120 Uiso 1 1 calc R U . . .
C46I C 0.5497(4) 0.8339(6) 0.4256(4) 0.098(6) Uani 1 1 d . U . . .
C47I C 0.5652(4) 0.8201(7) 0.4436(4) 0.098(6) Uani 1 1 d . U . . .
C48I C 0.5660(4) 0.7858(7) 0.4488(4) 0.107(7) Uani 1 1 d . U . . .
C49I C 0.5514(4) 0.7639(6) 0.4364(4) 0.098(7) Uani 1 1 d . U . . .
H49I H 0.551477 0.740356 0.439958 0.117 Uiso 1 1 calc R U . . .
C50I C 0.5992(4) 0.8455(6) 0.4532(4) 0.137(10) Uani 1 1 d . U . . .
H50Z H 0.607991 0.862417 0.462885 0.206 Uiso 1 1 calc R U . . .
H50Y H 0.606061 0.823029 0.455782 0.206 Uiso 1 1 calc R U . . .
H50 H 0.597010 0.852574 0.438718 0.206 Uiso 1 1 calc R U . . .
C51I C 0.5825(4) 0.7726(6) 0.4685(4) 0.139(9) Uani 1 1 d . U . . .
H51Z H 0.591698 0.791556 0.475478 0.208 Uiso 1 1 calc R U . . .
H51Y H 0.575593 0.763140 0.477933 0.208 Uiso 1 1 calc R U . . .
H51 H 0.590776 0.754668 0.464800 0.208 Uiso 1 1 calc R U . . .
C52I C 0.5151(7) 0.6126(9) 0.3694(7) 0.247(15) Uani 1 1 d . U . . .
C57I C 0.3516(4) 0.8615(8) 0.3953(5) 0.141(9) Uani 1 1 d . U . . .
H57I H 0.342141 0.851319 0.401183 0.170 Uiso 1 1 calc R U . . .
C58I C 0.3566(4) 0.8444(8) 0.3796(5) 0.151(9) Uani 1 1 d . U . . .
H58I H 0.350299 0.822802 0.374809 0.182 Uiso 1 1 calc R U . . .
C59I C 0.3709(4) 0.8588(8) 0.3707(5) 0.152(9) Uani 1 1 d . U . . .
H59I H 0.374771 0.846977 0.360266 0.183 Uiso 1 1 calc R U . . .
C60I C 0.3793(5) 0.8918(9) 0.3780(5) 0.139(8) Uani 1 1 d . U . . .
C61I C 0.3737(4) 0.9083(8) 0.3944(5) 0.141(8) Uani 1 1 d . U . . .
H61I H 0.379382 0.930061 0.399685 0.169 Uiso 1 1 calc R U . . .
C62I C 0.3943(5) 0.9089(7) 0.3703(5) 0.136(8) Uani 1 1 d . U . . .
C63I C 0.4061(5) 0.9218(8) 0.3619(5) 0.143(9) Uani 1 1 d . U . . .
C64I C 0.4209(5) 0.9349(8) 0.3534(5) 0.147(8) Uani 1 1 d . U . . .
C65I C 0.4379(4) 0.9179(6) 0.3555(4) 0.108(7) Uani 1 1 d . U . . .
H65I H 0.440139 0.895917 0.361945 0.130 Uiso 1 1 calc R U . . .
C66I C 0.4522(5) 0.9317(7) 0.3483(5) 0.124(7) Uani 1 1 d . U . . .
C67I C 0.4502(5) 0.9620(8) 0.3373(6) 0.185(10) Uani 1 1 d . U . . .
H67I H 0.459681 0.969061 0.330500 0.222 Uiso 1 1 calc R U . . .
C68I C 0.4329(7) 0.9811(9) 0.3373(7) 0.247(11) Uani 1 1 d D U . . .
C69I C 0.4167(6) 0.9657(10) 0.3430(6) 0.216(11) Uani 1 1 d . U . . .
H69I H 0.403342 0.976341 0.339813 0.260 Uiso 1 1 calc R U . . .
C70I C 0.4721(5) 0.9132(6) 0.3495(4) 0.113(7) Uani 1 1 d . U . . .
C71I C 0.4898(5) 0.9008(6) 0.3539(4) 0.100(6) Uani 1 1 d . U . . .
C72I C 0.5119(4) 0.8951(6) 0.3654(5) 0.105(6) Uani 1 1 d . U . . .
C73I C 0.5193(4) 0.8875(5) 0.3869(4) 0.097(6) Uani 1 1 d . U . . .
H73I H 0.509534 0.887109 0.394271 0.116 Uiso 1 1 calc R U . . .
C74I C 0.5399(4) 0.8806(5) 0.3978(4) 0.098(6) Uani 1 1 d . U . . .
C75I C 0.5538(4) 0.8799(6) 0.3862(5) 0.110(6) Uani 1 1 d . U . . .
C76I C 0.5465(4) 0.8878(7) 0.3642(5) 0.117(7) Uani 1 1 d . U . . .
C77I C 0.5264(4) 0.8949(6) 0.3543(4) 0.116(7) Uani 1 1 d . U . . .
H77I H 0.521653 0.899729 0.339686 0.140 Uiso 1 1 calc R U . . .
C78I C 0.5885(4) 0.9018(6) 0.4027(4) 0.144(10) Uani 1 1 d . U . . .
H78E H 0.602892 0.894641 0.410429 0.216 Uiso 1 1 calc R U . . .
H78W H 0.588151 0.913541 0.389765 0.216 Uiso 1 1 calc R U . . .
H78 H 0.583536 0.917394 0.411380 0.216 Uiso 1 1 calc R U . . .
C79I C 0.5618(4) 0.8838(7) 0.3518(4) 0.151(10) Uani 1 1 d . U . . .
H79E H 0.575860 0.878722 0.361540 0.227 Uiso 1 1 calc R U . . .
H79W H 0.557074 0.864999 0.341733 0.227 Uiso 1 1 calc R U . . .
H79 H 0.562151 0.905194 0.344315 0.227 Uiso 1 1 calc R U . . .
B1_1 B 0.2962(3) 0.8522(5) 0.3925(3) 0.028(6) Uani 0.5 1 d D U P . .
F2_1 F 0.3095(2) 0.8645(3) 0.4112(2) 0.033(4) Uani 0.5 1 d D U P . .
F3_1 F 0.2863(2) 0.8789(3) 0.3793(2) 0.040(4) Uani 0.5 1 d D U P . .
F4_1 F 0.2812(2) 0.8309(3) 0.3962(3) 0.039(4) Uani 0.5 1 d D U P . .
F1_1 F 0.3080(2) 0.8341(4) 0.3826(2) 0.041(5) Uani 0.5 1 d D U P . .
B1_2 B 0.4742(3) 0.8259(5) 0.3923(3) 0.034(6) Uani 0.5 1 d D U P . .
F1_2 F 0.4861(2) 0.8206(4) 0.3793(2) 0.037(4) Uani 0.5 1 d D U P . .
F3_2 F 0.4542(2) 0.8123(4) 0.3825(2) 0.044(5) Uani 0.5 1 d D U P . .
F4_2 F 0.4831(2) 0.8094(3) 0.4113(2) 0.042(4) Uani 0.5 1 d D U P . .
F2_2 F 0.4727(2) 0.8607(3) 0.3959(3) 0.046(5) Uani 0.5 1 d D U P . .
B1_3 B 0.3298(4) 0.7496(5) 0.2383(4) 0.041(6) Uani 0.5 1 d D U P . .
F1_3 F 0.3356(3) 0.7194(4) 0.2314(3) 0.055(5) Uani 0.5 1 d D U P . .
F2_3 F 0.3081(2) 0.7517(4) 0.2315(3) 0.054(5) Uani 0.5 1 d D U P . .
F3_3 F 0.3378(2) 0.7781(4) 0.2315(3) 0.055(5) Uani 0.5 1 d D U P . .
F4_3 F 0.3368(3) 0.7501(4) 0.2602(2) 0.063(5) Uani 0.5 1 d D U P . .
B1_4 B 0.3717(3) 0.5721(5) 0.3923(3) 0.032(6) Uani 0.5 1 d D U P . .
F2_4 F 0.3918(2) 0.5583(3) 0.3960(3) 0.043(5) Uani 0.5 1 d D U P . .
F3_4 F 0.3566(2) 0.5505(4) 0.3793(2) 0.044(5) Uani 0.5 1 d D U P . .
F4_4 F 0.3701(2) 0.6041(3) 0.3825(2) 0.044(5) Uani 0.5 1 d D U P . .
F1_4 F 0.3686(2) 0.5766(3) 0.4115(2) 0.035(4) Uani 0.5 1 d D U P . .
B1_5 B 0.4412(5) 0.8001(8) 0.2507(5) 0.150(13) Uani 0.45 1 d D U P . .
F1_5 F 0.4519(5) 0.7705(8) 0.2586(5) 0.192(12) Uani 0.45 1 d D U P . .
F2_5 F 0.4238(4) 0.7908(8) 0.2346(4) 0.145(10) Uani 0.45 1 d D U P . .
F3_5 F 0.4531(5) 0.8226(9) 0.2439(5) 0.197(13) Uani 0.45 1 d D U P . .
F4_5 F 0.4355(4) 0.8155(6) 0.2660(4) 0.120(8) Uani 0.45 1 d D U P . .
B1_6 B 0.3687(4) 0.7503(7) 0.3553(4) 0.097(9) Uani 0.5 1 d D U P . .
F1_6 F 0.3744(4) 0.7199(5) 0.3488(4) 0.129(8) Uani 0.5 1 d D U P . .
F2_6 F 0.3779(4) 0.7772(5) 0.3489(4) 0.128(8) Uani 0.5 1 d D U P . .
F3_6 F 0.3475(3) 0.7539(6) 0.3488(4) 0.126(8) Uani 0.5 1 d D U P . .
F4_6 F 0.3759(3) 0.7502(5) 0.3767(3) 0.111(7) Uani 0.5 1 d D U P . .
F1_7 F 0.5282(5) 0.6255(8) 0.4482(5) 0.173(13) Uani 0.4 1 d D U P . .
B1_7 B 0.5106(5) 0.6380(8) 0.4330(5) 0.150(14) Uani 0.4 1 d D U P . .
F2_7 F 0.5147(5) 0.6703(6) 0.4275(5) 0.140(11) Uani 0.4 1 d D U P . .
F3_7 F 0.4935(5) 0.6410(9) 0.4396(7) 0.198(14) Uani 0.4 1 d D U P . .
F4_7 F 0.5040(6) 0.6157(8) 0.4165(5) 0.179(13) Uani 0.4 1 d D U P . .
F1_8 F 0.2594(4) 0.8709(6) 0.2343(4) 0.156(10) Uani 0.5 1 d D U P . .
B1_8 B 0.2545(5) 0.8859(8) 0.2503(5) 0.161(13) Uani 0.5 1 d D U P . .
F2_8 F 0.2572(4) 0.8620(6) 0.2658(4) 0.137(8) Uani 0.5 1 d D U P . .
F3_8 F 0.2679(6) 0.9133(7) 0.2574(5) 0.221(13) Uani 0.5 1 d D U P . .
F4_8 F 0.2339(5) 0.8963(9) 0.2435(5) 0.224(14) Uani 0.5 1 d D U P . .
F1_9 F 0.3981(5) 0.9882(9) 0.4159(5) 0.171(12) Uani 0.4 1 d D U P B 1
B1_9 B 0.3927(5) 0.9791(9) 0.4329(6) 0.164(15) Uani 0.4 1 d D U P B 1
F2_9 F 0.4034(5) 0.9491(9) 0.4399(7) 0.208(14) Uani 0.4 1 d D U P B 1
F3_9 F 0.3716(4) 0.9724(9) 0.4278(5) 0.151(12) Uani 0.4 1 d D U P B 1
F4_9 F 0.3978(5) 1.0050(9) 0.4477(6) 0.185(14) Uani 0.4 1 d D U P B 1
F1_10 F 0.3059(6) 0.5310(6) 0.2443(5) 0.217(14) Uani 0.5 1 d D U P C 1
B1_10 B 0.3045(5) 0.5640(8) 0.2510(5) 0.166(14) Uani 0.5 1 d D U P C 1
F2_10 F 0.2880(5) 0.5673(9) 0.2584(6) 0.227(13) Uani 0.5 1 d D U P C 1
F3_10 F 0.3010(5) 0.5870(6) 0.2348(4) 0.167(10) Uani 0.5 1 d D U P C 1
F4_10 F 0.3230(4) 0.5725(6) 0.2662(4) 0.146(9) Uani 0.5 1 d D U P C 1
F1_11 F 0.2726(6) 0.6195(9) 0.4479(5) 0.179(13) Uani 0.4 1 d D U P D 1
B1_11 B 0.2805(5) 0.6325(8) 0.4330(6) 0.167(15) Uani 0.4 1 d D U P D 1
F2_11 F 0.2934(6) 0.6605(8) 0.4400(7) 0.209(15) Uani 0.4 1 d D U P D 1
F3_11 F 0.2644(5) 0.6446(8) 0.4161(5) 0.179(13) Uani 0.4 1 d D U P D 1
F4_11 F 0.2916(5) 0.6071(7) 0.4276(5) 0.139(11) Uani 0.4 1 d D U P D 1


_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
Cu1 N1H 1.97(2) . ?
Cu1 C71I 2.04(3) . ?
Cu1 N2G 2.07(2) . ?
Cu1 C70I 2.08(3) . ?
Cu1 N1A 2.26(3) 3 ?
Cu2 N2H 2.00(2) . ?
Cu2 C15I 2.01(3) . ?
Cu2 C14I 2.02(3) . ?
Cu2 N3C 2.017(13) . ?
Cu3 N1E 1.99(2) . ?
Cu3 N3H 2.02(2) . ?
Cu3 C42I 2.03(3) . ?
Cu3 C43I 2.06(2) . ?
Cu4 N2B 1.99(2) . ?
Cu4 C14C 2.01(2) . ?
Cu4 N3I 2.03(2) . ?
Cu4 C15C 2.09(2) . ?
Cu5 N3B 2.01(2) . ?
Cu5 C42C 2.05(2) . ?
Cu5 C43C 2.08(2) . ?
Cu5 N1G 2.10(2) . ?
Cu5 N3A 2.23(2) . ?
Cu6 C70C 1.99(3) . ?
Cu6 N2E 2.039(12) . ?
Cu6 N1B 2.04(2) . ?
Cu6 C71C 2.05(2) . ?
Cu7 C70G 1.99(3) . ?
Cu7 C71G 2.03(3) . ?
Cu7 N2I 2.04(2) . ?
Cu7 N2F 2.055(12) . ?
Cu8 C14G 1.97(3) . ?
Cu8 C15G 2.00(3) . ?
Cu8 N3E 2.015(13) . ?
Cu8 N3F 2.042(13) . ?
Cu9 C42G 1.95(3) . ?
Cu9 N1C 2.009(14) . ?
Cu9 N1F 2.021(13) . ?
Cu9 C43G 2.03(3) . ?
Cu10 N3D 2.02(2) . ?
Cu10 C43E 2.04(3) . ?
Cu10 C42E 2.05(2) . ?
Cu10 N1I 2.05(2) . ?
Cu11 N2C 2.007(19) . ?
Cu11 N1D 2.009(13) . ?
Cu11 C70E 2.01(3) . ?
Cu11 C71E 2.11(2) . ?
Cu12 N2D 2.01(2) . ?
Cu12 C14E 2.06(3) . ?
Cu12 C15E 2.09(2) . ?
Cu12 N3G 2.11(2) . ?
Cu12 N2A 2.23(2) 3_545 ?
O9A C75A 1.37(4) . ?
O9A C78A 1.40(6) . ?
O10A C68A 1.362(19) . ?
O10A C80A 1.45(2) . ?
O9F C75F 1.39(3) . ?
O9F C78F 1.44(3) . ?
C1A N1A 1.37(4) . ?
C1A C2A 1.39(4) . ?
O1A C22A 1.44(2) . ?
O1A C19A 1.46(3) . ?
N1A C5A 1.28(3) . ?
O2A C12A 1.373(19) . ?
O2A C24A 1.45(2) . ?
N2A C33A 1.31(3) . ?
N2A C29A 1.35(4) . ?
C2A C3A 1.28(4) . ?
C3A C4A 1.35(4) . ?
N3A C61A 1.33(3) . ?
N3A C57A 1.33(3) . ?
C4A C5A 1.43(4) . ?
C4A C6A 1.434(19) . ?
O5A C47A 1.43(5) . ?
O5A C50A 1.60(6) . ?
O6A C40A 1.369(19) . ?
O6A C52A 1.46(2) . ?
C6A C7A 1.213(18) . ?
C7A C8A 1.438(16) . ?
C8A C9A 1.3900 . ?
C8A C13A 1.3900 . ?
C9A C10A 1.3900 . ?
C10A C11A 1.3900 . ?
C10A C14A 1.43(4) . ?
C11A C12A 1.3900 . ?
C12A C13A 1.3900 . ?
C14A C15A 1.15(4) . ?
C15A C16A 1.46(5) . ?
C16A C17A 1.3900 . ?
C16A C21A 1.3900 . ?
C17A C18A 1.3900 . ?
C18A C19A 1.3900 . ?
C18A C85A 1.58(3) . ?
C19A C20A 1.3900 . ?
C20A C21A 1.3900 . ?
C20A C23A 1.59(3) . ?
C29A C30A 1.36(4) . ?
C30A C31A 1.31(4) . ?
C31A C32A 1.43(4) . ?
C32A C33A 1.35(4) . ?
C32A C34A 1.42(4) . ?
C34A C35A 1.21(4) . ?
C35A C36A 1.43(4) . ?
C36A C37A 1.3900 . ?
C36A C41A 1.3900 . ?
C37A C38A 1.3900 . ?
C38A C39A 1.3900 . ?
C38A C42A 1.47(5) . ?
C39A C40A 1.3900 . ?
C40A C41A 1.3900 . ?
C42A C43A 1.23(5) . ?
C43A C44A 1.46(5) . ?
C44A C45A 1.31(4) . ?
C44A C49A 1.40(4) . ?
C45A C46A 1.31(4) . ?
C46A C47A 1.46(5) . ?
C46A C85A 1.58(4) . ?
C47A C48A 1.47(5) . ?
C48A C49A 1.44(5) . ?
C48A C51A 1.59(5) . ?
C57A C58A 1.33(4) . ?
C58A C59A 1.40(4) . ?
C59A C60A 1.38(5) . ?
C60A C61A 1.37(4) . ?
C60A C62A 1.45(4) . ?
C62A C63A 1.27(4) . ?
C63A C64A 1.42(4) . ?
C64A C65A 1.3900 . ?
C64A C69A 1.3900 . ?
C65A C66A 1.3900 . ?
C66A C70A 1.36(4) . ?
C66A C67A 1.3900 . ?
C67A C68A 1.3900 . ?
C68A C69A 1.3900 . ?
C70A C71A 1.22(4) . ?
C71A C72A 1.47(4) . ?
C72A C73A 1.3900 . ?
C72A C77A 1.3900 . ?
C73A C74A 1.3900 . ?
C74A C75A 1.3900 . ?
C74A C85A 1.54(3) . ?
C75A C76A 1.3900 . ?
C76A C77A 1.3900 . ?
C76A C79A 1.59(3) . ?
C83D O12D 1.41(7) . ?
C83D C82D 1.70(9) . ?
N1B C1B 1.31(3) . ?
N1B C5B 1.38(3) . ?
C1B C2B 1.34(4) . ?
O1B C19B 1.48(4) . ?
O1B C22B 1.52(4) . ?
O2B C12B 1.377(17) . ?
O2B C24B 1.56(4) . ?
N2B C29B 1.26(3) . ?
N2B C33B 1.32(3) . ?
C2B C3B 1.38(4) . ?
O3B C26B 1.43(2) . ?
O3B C25B 1.44(2) . ?
N3B C57B 1.37(3) . ?
N3B C61B 1.38(3) . ?
C3B C4B 1.36(4) . ?
C4B C5B 1.34(4) . ?
C4B C6B 1.41(4) . ?
O5B C47B 1.39(3) . ?
O5B C50B 1.41(3) . ?
O6B C40B 1.344(16) . ?
O6B C52B 1.44(2) . ?
C6B C7B 1.26(3) . ?
C7B C8B 1.39(3) . ?
O9B C78B 1.39(4) . ?
O9B C75B 1.43(4) . ?
O10B C68B 1.359(16) . ?
O10B C80B 1.60(4) . ?
C8B C9B 1.3900 . ?
C8B C13B 1.3900 . ?
C9B C10B 1.3900 . ?
C10B C11B 1.3900 . ?
C10B C14B 1.48(3) . ?
C11B C12B 1.3900 . ?
C12B C13B 1.3900 . ?
C14B C15B 1.15(3) . ?
C15B C16B 1.47(4) . ?
C16B C17B 1.39(3) . ?
C16B C21B 1.42(4) . ?
C17B C18B 1.40(3) . ?
C18B C19B 1.37(4) . ?
C18B C85B 1.57(4) . ?
C19B C20B 1.31(4) . ?
C20B C21B 1.42(4) . ?
C20B C23B 1.52(4) . ?
C24B C25B 1.62(6) . ?
C24A C25A 1.55(2) . ?
C24I O2I 1.43(2) . ?
C24I C25I 1.54(2) . ?
C26B C27B 1.53(2) . ?
O4B C27B 1.43(2) . ?
C29B C30B 1.41(4) . ?
C30B C31B 1.43(4) . ?
C31B C32B 1.45(4) . ?
C32B C33B 1.29(3) . ?
C32B C34B 1.45(4) . ?
C34B C35B 1.22(3) . ?
C35B C36B 1.45(3) . ?
C36B C37B 1.3900 . ?
C36B C41B 1.3900 . ?
C37B C38B 1.3900 . ?
C38B C39B 1.3900 . ?
C38B C42B 1.57(3) . ?
C39B C40B 1.3900 . ?
C40B C41B 1.3900 . ?
C42B C43B 1.16(3) . ?
C43B C44B 1.37(4) . ?
C44B C45B 1.38(4) . ?
C44B C49B 1.43(4) . ?
C45B C46B 1.43(3) . ?
C46B C47B 1.48(4) . ?
C46B C85B 1.48(3) . ?
C47B C48B 1.34(4) . ?
C48B C49B 1.44(3) . ?
C48B C51B 1.45(4) . ?
C57B C58B 1.33(3) . ?
C58B C59B 1.35(3) . ?
C59B C60B 1.34(3) . ?
C60B C61B 1.37(3) . ?
C60B C62B 1.47(4) . ?
C62B C63B 1.19(3) . ?
C63B C64B 1.47(3) . ?
C64B C65B 1.3900 . ?
C64B C69B 1.3900 . ?
C65B C66B 1.3900 . ?
C66B C67B 1.3900 . ?
C66B C70B 1.50(3) . ?
C67B C68B 1.3900 . ?
C68B C69B 1.3900 . ?
C70B C71B 1.14(3) . ?
C71B C72B 1.45(4) . ?
C72B C73B 1.30(3) . ?
C72B C77B 1.39(4) . ?
C73B C74B 1.36(3) . ?
C74B C75B 1.35(4) . ?
C74B C85B 1.51(3) . ?
C75B C76B 1.30(4) . ?
C76B C77B 1.45(4) . ?
C76B C79B 1.61(4) . ?
C80B C81B 1.57(2) . ?
N2C C29C 1.34(3) . ?
N2C C33C 1.37(3) . ?
N1C C1C 1.3900 . ?
N1C C5C 1.3900 . ?
C1C C2C 1.3900 . ?
C2C C3C 1.3900 . ?
C3C C4C 1.3900 . ?
C4C C6C 1.38(3) . ?
C4C C5C 1.3900 . ?
O1C C19C 1.39(2) . ?
O1C C22C 1.42(2) . ?
O2C C12C 1.371(18) . ?
O2C C24C 1.437(19) . ?
C6C C7C 1.22(3) . ?
C7C C8C 1.45(3) . ?
C8C C13C 1.37(3) . ?
C8C C9C 1.40(3) . ?
C9C C10C 1.40(3) . ?
C10C C11C 1.41(3) . ?
C10C C14C 1.53(3) . ?
C11C C12C 1.39(3) . ?
C12C C13C 1.38(4) . ?
C14C C15C 1.25(3) . ?
C15C C16C 1.39(3) . ?
C16C C17C 1.36(3) . ?
C16C C21C 1.38(3) . ?
C17C C18C 1.40(3) . ?
C18C C19C 1.40(3) . ?
C18C C85C 1.49(3) . ?
C19C C20C 1.41(3) . ?
C20C C21C 1.44(3) . ?
C20C C23C 1.49(3) . ?
C29C C30C 1.41(3) . ?
C25C C24C 1.55(2) . ?
C30C C31C 1.43(3) . ?
C31C C32C 1.35(3) . ?
C32C C34C 1.39(4) . ?
C32C C33C 1.41(4) . ?
C34C C35C 1.17(3) . ?
C35C C36C 1.50(3) . ?
C36C C37C 1.3900 . ?
C36C C41C 1.3900 . ?
C37C C38C 1.3900 . ?
C38C C39C 1.3900 . ?
C38C C42C 1.47(3) . ?
C39C C40C 1.3900 . ?
C40C C41C 1.3900 . ?
C40C O6C 1.397(17) . ?
C42C C43C 1.24(3) . ?
C43C C44C 1.45(3) . ?
C44C C45C 1.39(3) . ?
C44C C49C 1.43(3) . ?
C45C C46C 1.38(3) . ?
C46C C47C 1.42(3) . ?
C46C C85C 1.56(3) . ?
C47C C48C 1.38(3) . ?
C47C O5C 1.44(3) . ?
C48C C49C 1.33(3) . ?
C48C C51C 1.49(3) . ?
C50C O5C 1.53(2) . ?
N3C C61C 1.3900 . ?
N3C C57C 1.3900 . ?
C57C C58C 1.3900 . ?
C58C C59C 1.3900 . ?
C59C C60C 1.3900 . ?
C60C C61C 1.3900 . ?
C60C C62C 1.40(3) . ?
C62C C63C 1.15(3) . ?
C63C C64C 1.51(3) . ?
C64C C65C 1.3900 . ?
C64C C69C 1.3900 . ?
C65C C66C 1.3900 . ?
C66C C67C 1.3900 . ?
C66C C70C 1.48(3) . ?
C67C C68C 1.3900 . ?
C68C O10C 1.365(17) . ?
C68C C69C 1.3900 . ?
C70C C71C 1.22(3) . ?
C71C C72C 1.43(3) . ?
C72C C73C 1.40(3) . ?
C72C C77C 1.41(3) . ?
C73C C74C 1.41(3) . ?
C74C C75C 1.43(3) . ?
C74C C85C 1.56(3) . ?
C75C C76C 1.36(3) . ?
C75C O9C 1.39(3) . ?
C76C C77C 1.42(3) . ?
C76C C79C 1.49(3) . ?
C78C O9C 1.46(3) . ?
C80C O10C 1.45(2) . ?
O1D C19D 1.34(3) . ?
O1D C22D 1.44(3) . ?
O2D C12D 1.380(19) . ?
N2D C33D 1.37(3) . ?
N2D C29D 1.37(3) . ?
N3D C57D 1.38(3) . ?
N3D C61D 1.41(3) . ?
O5D C50D 1.26(3) . ?
O5D C47D 1.45(4) . ?
N1D C1D 1.3900 . ?
N1D C5D 1.3900 . ?
C1D C2D 1.3900 . ?
C2D C3D 1.3900 . ?
C3D C4D 1.3900 . ?
C4D C5D 1.3900 . ?
C4D C6D 1.45(3) . ?
O6D C40D 1.355(16) . ?
O6D C52D 1.56(4) . ?
C6D C7D 1.18(3) . ?
C7D C8D 1.48(4) . ?
C8D C9D 1.34(3) . ?
C8D C13D 1.36(4) . ?
O9D C75D 1.42(3) . ?
O9D C78D 1.54(3) . ?
C9D C10D 1.38(3) . ?
O10D C68D 1.371(17) . ?
O10D C80D 1.45(4) . ?
C10D C11D 1.34(3) . ?
C10D C14D 1.49(4) . ?
O11D C82D 1.28(7) . ?
O11D C81D 1.59(7) . ?
C11D C12D 1.43(4) . ?
C12D C13D 1.31(4) . ?
C14D C15D 1.21(3) . ?
C15D C16D 1.53(4) . ?
C16D C21D 1.38(4) . ?
C16D C17D 1.38(4) . ?
C17D C18D 1.38(3) . ?
C18D C19D 1.45(4) . ?
C18D C85D 1.51(4) . ?
C19D C20D 1.34(4) . ?
C20D C21D 1.36(4) . ?
C20D C23D 1.53(4) . ?
C29D C30D 1.37(3) . ?
C30D C31D 1.39(3) . ?
C31D C32D 1.39(4) . ?
C32D C33D 1.34(3) . ?
C32D C34D 1.45(4) . ?
C34D C35D 1.20(3) . ?
C35D C36D 1.43(3) . ?
C36D C37D 1.3900 . ?
C36D C41D 1.3900 . ?
C37D C38D 1.3900 . ?
C38D C39D 1.3900 . ?
C38D C42D 1.49(3) . ?
C39D C40D 1.3900 . ?
C40D C41D 1.3900 . ?
C42D C43D 1.19(3) . ?
C43D C44D 1.50(4) . ?
C44D C45D 1.33(3) . ?
C44D C49D 1.36(4) . ?
C45D C46D 1.35(3) . ?
C46D C47D 1.33(4) . ?
C46D C85D 1.58(4) . ?
C47D C48D 1.30(4) . ?
C48D C49D 1.41(4) . ?
C48D C51D 1.54(4) . ?
C57D C58D 1.40(4) . ?
C58D C59D 1.35(3) . ?
C59D C60D 1.36(4) . ?
C60D C61D 1.34(3) . ?
C60D C62D 1.39(4) . ?
C62D C63D 1.25(3) . ?
C63D C64D 1.39(3) . ?
C64D C65D 1.3900 . ?
C64D C69D 1.3900 . ?
C65D C66D 1.3900 . ?
C66D C67D 1.3900 . ?
C66D C70D 1.53(3) . ?
C67D C68D 1.3900 . ?
C68D C69D 1.3900 . ?
C70D C71D 1.16(3) . ?
C71D C72D 1.44(4) . ?
C72D C73D 1.38(3) . ?
C72D C77D 1.43(4) . ?
C73D C74D 1.40(3) . ?
C74D C75D 1.41(4) . ?
C74D C85D 1.53(3) . ?
C75D C76D 1.34(4) . ?
C76D C77D 1.43(4) . ?
C76D C79D 1.51(4) . ?
C80D C81D 1.60(6) . ?
C80I O10I 1.44(2) . ?
C80I C81I 1.53(2) . ?
C80H O10H 1.44(2) . ?
N1E C1E 1.30(3) . ?
N1E C5E 1.33(3) . ?
C1E C2E 1.47(4) . ?
O1E C19E 1.39(3) . ?
O1E C22E 1.49(2) . ?
C2E C3E 1.40(3) . ?
O2E C12E 1.368(19) . ?
C3E C4E 1.34(4) . ?
C4E C5E 1.36(4) . ?
C4E C6E 1.43(4) . ?
O5E C47E 1.41(3) . ?
O5E C50E 1.49(3) . ?
C6E C7E 1.20(3) . ?
O6E C40E 1.365(17) . ?
C7E C8E 1.48(4) . ?
C8E C9E 1.32(3) . ?
C8E C13E 1.41(4) . ?
C9E C10E 1.37(3) . ?
O9E C75E 1.43(3) . ?
O9E C78E 1.43(2) . ?
C10E C11E 1.43(3) . ?
C10E C14E 1.54(3) . ?
O10E C68E 1.369(18) . ?
O10E C80E 1.458(19) . ?
C11E C12E 1.37(4) . ?
C12E C13E 1.48(4) . ?
C14E C15E 1.27(3) . ?
C15E C16E 1.41(3) . ?
C16E C17E 1.40(3) . ?
C16E C21E 1.44(3) . ?
C17E C18E 1.37(3) . ?
C18E C19E 1.40(3) . ?
C18E C85E 1.55(3) . ?
C19E C20E 1.42(3) . ?
C20E C21E 1.37(3) . ?
C20E C23E 1.57(3) . ?
N2E C29E 1.3900 . ?
N2E C33E 1.3900 . ?
C29E C30E 1.3900 . ?
C30E C31E 1.3900 . ?
C31E C32E 1.3900 . ?
C32E C33E 1.3900 . ?
C32E C34E 1.39(3) . ?
C34E C35E 1.13(3) . ?
C35E C36E 1.50(3) . ?
C36E C41E 1.3900 . ?
C36E C37E 1.3900 . ?
C37E C38E 1.3900 . ?
C38E C39E 1.3900 . ?
C38E C42E 1.44(3) . ?
C39E C40E 1.3900 . ?
C40E C41E 1.3900 . ?
C42E C43E 1.23(3) . ?
C43E C44E 1.46(3) . ?
C44E C49E 1.36(3) . ?
C44E C45E 1.36(3) . ?
C45E C46E 1.39(3) . ?
C46E C47E 1.41(3) . ?
C46E C85E 1.57(3) . ?
C47E C48E 1.37(3) . ?
C48E C49E 1.38(3) . ?
C48E C51E 1.48(3) . ?
N3E C57E 1.3900 . ?
N3E C61E 1.3900 . ?
C57E C58E 1.3900 . ?
C58E C59E 1.3900 . ?
C59E C60E 1.3900 . ?
C60E C61E 1.3900 . ?
C60E C62E 1.43(3) . ?
C62E C63E 1.19(3) . ?
C63E C64E 1.44(3) . ?
C64E C69E 1.38(3) . ?
C64E C65E 1.40(3) . ?
C65E C66E 1.39(3) . ?
C66E C67E 1.44(3) . ?
C66E C70E 1.48(3) . ?
C67E C68E 1.38(4) . ?
C68E C69E 1.32(3) . ?
C70E C71E 1.26(3) . ?
C71E C72E 1.38(3) . ?
C72E C73E 1.39(3) . ?
C72E C77E 1.42(3) . ?
C73E C74E 1.38(3) . ?
C74E C75E 1.43(3) . ?
C74E C85E 1.52(3) . ?
C75E C76E 1.39(3) . ?
C76E C77E 1.39(3) . ?
C76E C79E 1.48(3) . ?
O1F C19F 1.39(3) . ?
O1F C22F 1.50(3) . ?
O5F C47F 1.40(3) . ?
O5F C50F 1.45(3) . ?
N1F C1F 1.3900 . ?
N1F C5F 1.3900 . ?
C1F C2F 1.3900 . ?
C2F C3F 1.3900 . ?
C3F C4F 1.3900 . ?
C4F C5F 1.3900 . ?
C4F C6F 1.43(3) . ?
C6F C7F 1.15(3) . ?
O6F C40F 1.371(17) . ?
C7F C8Q 1.49(4) . ?
C7F C8F 1.55(4) . ?
C8F C9F 1.3900 . ?
C8F C13F 1.3900 . ?
C9F C10F 1.3900 . ?
C10F C11F 1.3900 . ?
C10F C14F 1.53(5) . ?
C11F C12F 1.3900 . ?
C12F C13F 1.3900 . ?
C12F O2F 1.41(2) . ?
C8Q C9Q 1.3900 . ?
C8Q C13Q 1.3900 . ?
C9Q C10Q 1.3900 . ?
C10Q C11Q 1.3900 . ?
C10Q C14F 1.50(4) . ?
C11Q C12Q 1.3900 . ?
C12Q C13Q 1.3900 . ?
C12Q O2Q 1.57(5) . ?
O10F C68F 1.408(18) . ?
C14F C15F 1.13(3) . ?
C15F C16F 1.41(3) . ?
C16F C17F 1.38(3) . ?
C16F C21F 1.46(3) . ?
C17F C18F 1.41(3) . ?
C18F C19F 1.40(3) . ?
C18F C85F 1.47(3) . ?
C19F C20F 1.42(3) . ?
C20F C21F 1.39(3) . ?
C20F C23F 1.56(3) . ?
N2F C29F 1.3900 . ?
N2F C33F 1.3900 . ?
C29F C30F 1.3900 . ?
C30F C31F 1.3900 . ?
C31F C32F 1.3900 . ?
C32F C34F 1.38(3) . ?
C32F C33F 1.3900 . ?
C34F C35F 1.13(3) . ?
C35F C36F 1.48(3) . ?
C36F C37F 1.3900 . ?
C36F C41F 1.3900 . ?
C37F C38F 1.3900 . ?
C38F C39F 1.3900 . ?
C38F C42F 1.47(4) . ?
C39F C40F 1.3900 . ?
C40F C41F 1.3900 . ?
C42F C43F 1.16(3) . ?
C43F C44F 1.44(4) . ?
C44F C49F 1.42(3) . ?
C44F C45F 1.43(3) . ?
C45F C46F 1.39(3) . ?
C46F C47F 1.38(3) . ?
C46F C85F 1.48(3) . ?
C47F C48F 1.42(3) . ?
C48F C49F 1.42(3) . ?
C48F C51F 1.56(3) . ?
N3F C57F 1.3900 . ?
N3F C61F 1.3900 . ?
C57F C58F 1.3900 . ?
C58F C59F 1.3900 . ?
C59F C60F 1.3900 . ?
C60F C61F 1.3900 . ?
C60F C62F 1.47(3) . ?
C62F C63F 1.15(3) . ?
C63F C64F 1.42(3) . ?
C64F C65F 1.3900 . ?
C64F C69F 1.3900 . ?
C65F C66F 1.3900 . ?
C66F C67F 1.3900 . ?
C66F C70F 1.40(4) . ?
C67F C68F 1.3900 . ?
C68F C69F 1.3900 . ?
C70F C71F 1.15(3) . ?
C71F C72F 1.51(4) . ?
C72F C73F 1.45(3) . ?
C72F C77F 1.47(3) . ?
C73F C74F 1.38(3) . ?
C74F C85F 1.40(3) . ?
C74F C75F 1.42(3) . ?
C75F C76F 1.43(3) . ?
C76F C77F 1.35(3) . ?
C76F C79F 1.57(3) . ?
O9G C78G 1.37(2) . ?
O9G C75G 1.42(3) . ?
C1G N1G 1.31(3) . ?
C1G C2G 1.37(3) . ?
O1G C19G 1.341(18) . ?
O1G C22G 1.37(3) . ?
N1G C5G 1.34(3) . ?
C2G C3G 1.36(3) . ?
N2G C29G 1.30(3) . ?
N2G C33G 1.35(3) . ?
O2G C12G 1.380(17) . ?
N3G C61G 1.27(3) . ?
N3G C57G 1.29(3) . ?
C3G C4G 1.38(4) . ?
C4G C5G 1.32(3) . ?
C4G C6G 1.43(4) . ?
O5G C47G 1.37(3) . ?
O5G C50G 1.40(2) . ?
C6G C7G 1.16(3) . ?
O6G C40G 1.359(18) . ?
C7G C8G 1.46(3) . ?
C8G C9G 1.3900 . ?
C8G C13G 1.3900 . ?
C9G C10G 1.3900 . ?
C10G C11G 1.3900 . ?
C10G C14G 1.45(3) . ?
C11G C12G 1.3900 . ?
C12G C13G 1.3900 . ?
O10G C68G 1.395(18) . ?
C14G C15G 1.18(3) . ?
C15G C16G 1.49(3) . ?
C16G C17G 1.3900 . ?
C16G C21G 1.3900 . ?
C17G C18G 1.3900 . ?
C18G C19G 1.3900 . ?
C18G C85G 1.51(2) . ?
C19G C20G 1.3900 . ?
C20G C21G 1.3900 . ?
C20G C23G 1.52(2) . ?
C29G C30G 1.30(3) . ?
C30G C31G 1.37(3) . ?
C31G C32G 1.37(4) . ?
C32G C33G 1.35(3) . ?
C32G C34G 1.45(4) . ?
C34G C35G 1.14(3) . ?
C35G C36G 1.47(4) . ?
C36G C37G 1.3900 . ?
C36G C41G 1.3900 . ?
C37G C38G 1.3900 . ?
C38G C39G 1.3900 . ?
C38G C42G 1.47(3) . ?
C39G C40G 1.3900 . ?
C40G C41G 1.3900 . ?
C42G C43G 1.18(3) . ?
C43G C44G 1.46(3) . ?
C44G C45G 1.37(3) . ?
C44G C49G 1.37(3) . ?
C45G C46G 1.40(3) . ?
C46G C47G 1.44(3) . ?
C46G C85G 1.60(3) . ?
C47G C48G 1.38(3) . ?
C48G C49G 1.34(3) . ?
C48G C51G 1.52(3) . ?
C57G C58G 1.32(3) . ?
C58G C59G 1.34(3) . ?
C59G C60G 1.37(4) . ?
C60G C61G 1.35(3) . ?
C60G C62G 1.48(4) . ?
C62G C63G 1.16(3) . ?
C63G C64G 1.42(3) . ?
C64G C65G 1.3900 . ?
C64G C69G 1.3900 . ?
C65G C66G 1.3900 . ?
C66G C67G 1.3900 . ?
C66G C70G 1.41(3) . ?
C67G C68G 1.3900 . ?
C68G C69G 1.3900 . ?
C70G C71G 1.17(3) . ?
C71G C72G 1.52(3) . ?
C72G C77G 1.35(3) . ?
C72G C73G 1.41(3) . ?
C73G C74G 1.39(3) . ?
C74G C75G 1.43(3) . ?
C74G C85G 1.55(3) . ?
C75G C76G 1.39(3) . ?
C76G C77G 1.35(3) . ?
C76G C79G 1.54(3) . ?
C1H N1H 1.35(3) . ?
C1H C2H 1.38(3) . ?
O1H C22H 1.33(4) . ?
O1H C19H 1.46(3) . ?
N1H C5H 1.39(3) . ?
C2H C3H 1.33(3) . ?
O2H C12H 1.377(19) . ?
O2H C24H 1.55(4) . ?
N2H C29H 1.39(3) . ?
N2H C33H 1.39(3) . ?
C3H C4H 1.38(3) . ?
O3H C25H 1.52(6) . ?
N3H C61H 1.35(3) . ?
N3H C57H 1.35(3) . ?
C4H C5H 1.37(3) . ?
C4H C6H 1.44(4) . ?
O5H C47H 1.44(4) . ?
O5H C50H 1.47(3) . ?
O6H C40H 1.359(19) . ?
O6H C52H 1.41(4) . ?
C6H C7H 1.17(3) . ?
O7H C54H 1.43(2) . ?
O7H C53H 1.44(2) . ?
C7H C8H 1.41(4) . ?
O8H C55H 1.42(2) . ?
C8H C9H 1.38(3) . ?
C8H C13H 1.42(3) . ?
O9H C75H 1.38(3) . ?
O9H C78H 1.45(3) . ?
C9H C10H 1.34(3) . ?
O10H C68H 1.374(18) . ?
C10H C11H 1.42(4) . ?
C10H C14H 1.46(4) . ?
C11H C12H 1.35(4) . ?
C12H C13H 1.35(4) . ?
C14H C15H 1.20(3) . ?
C15H C16H 1.43(4) . ?
C16H C17H 1.28(3) . ?
C16H C21H 1.36(3) . ?
C17H C18H 1.35(3) . ?
C18H C19H 1.32(4) . ?
C18H C85H 1.53(4) . ?
C19H C20H 1.30(4) . ?
C20H C21H 1.47(4) . ?
C20H C23H 1.63(4) . ?
C24H C25H 1.49(5) . ?
C29H C30H 1.37(3) . ?
C30H C31H 1.42(4) . ?
C31H C32H 1.44(4) . ?
C32H C33H 1.29(3) . ?
C32H C34H 1.37(4) . ?
C34H C35H 1.17(4) . ?
C35H C36H 1.43(4) . ?
C36H C41H 1.37(4) . ?
C36H C37H 1.38(4) . ?
C37H C38H 1.32(3) . ?
C38H C39H 1.40(4) . ?
C38H C42H 1.45(4) . ?
C39H C40H 1.40(4) . ?
C40H C41H 1.42(4) . ?
C42H C43H 1.20(4) . ?
C43H C44H 1.46(4) . ?
C44H C45H 1.37(3) . ?
C44H C49H 1.41(3) . ?
C45H C46H 1.35(3) . ?
C46H C47H 1.31(4) . ?
C46H C85H 1.53(4) . ?
C47H C48H 1.35(4) . ?
C48H C49H 1.45(4) . ?
C48H C51H 1.55(4) . ?
C52H C53H 1.63(6) . ?
C52D C53D 1.97(6) . ?
C54H C55H 1.72(8) . ?
C53I C52I 1.80(5) . ?
C57H C58H 1.36(4) . ?
C58H C59H 1.42(4) . ?
C59H C60H 1.34(3) . ?
C60H C61H 1.33(3) . ?
C60H C62H 1.45(4) . ?
C62H C63H 1.15(3) . ?
C63H C64H 1.44(4) . ?
C64H C65H 1.41(3) . ?
C64H C69H 1.45(3) . ?
C65H C66H 1.34(3) . ?
C66H C67H 1.49(4) . ?
C66H C70H 1.58(4) . ?
C67H C68H 1.48(4) . ?
C68H C69H 1.34(3) . ?
C70H C71H 1.12(3) . ?
C71H C72H 1.38(4) . ?
C72H C73H 1.36(4) . ?
C72H C77H 1.39(4) . ?
C73H C74H 1.37(3) . ?
C74H C75H 1.41(4) . ?
C74H C85H 1.51(4) . ?
C75H C76H 1.36(4) . ?
C76H C77H 1.38(3) . ?
C76H C79H 1.54(4) . ?
C85I C46I 1.50(3) . ?
C85I C74I 1.53(3) . ?
C85I C18I 1.56(3) . ?
O1I C19I 1.33(3) . ?
O1I C22I 1.46(3) . ?
N1I C1I 1.32(3) . ?
N1I C5I 1.38(3) . ?
C1I C2I 1.35(4) . ?
O2I C12I 1.377(19) . ?
N2I C29I 1.24(3) . ?
N2I C33I 1.32(3) . ?
C2I C3I 1.36(4) . ?
N3I C57I 1.35(3) . ?
N3I C61I 1.35(3) . ?
C3I C4I 1.33(4) . ?
C4I C6I 1.43(4) . ?
C4I C5I 1.45(4) . ?
O5I C47I 1.38(3) . ?
O5I C50I 1.46(2) . ?
O6I C40I 1.400(18) . ?
O6I C52I 1.52(4) . ?
C6I C7I 1.17(3) . ?
C7I C8I 1.56(4) . ?
C8I C13I 1.35(4) . ?
C8I C9I 1.38(3) . ?
O9I C75I 1.41(3) . ?
O9I C78I 1.47(2) . ?
C9I C10I 1.37(3) . ?
O10I C68I 1.367(19) . ?
C10I C11I 1.38(4) . ?
C10I C14I 1.47(3) . ?
C11I C12I 1.41(4) . ?
C12I C13I 1.44(4) . ?
C14I C15I 1.21(3) . ?
C15I C16I 1.48(3) . ?
C16I C17I 1.34(3) . ?
C16I C21I 1.43(3) . ?
C17I C18I 1.37(3) . ?
C18I C19I 1.42(3) . ?
C19I C20I 1.39(3) . ?
C20I C21I 1.41(3) . ?
C20I C23I 1.54(3) . ?
C29I C30I 1.36(4) . ?
C30I C31I 1.44(3) . ?
C31I C32I 1.37(3) . ?
C32I C33I 1.38(4) . ?
C32I C34I 1.44(4) . ?
C34I C35I 1.22(3) . ?
C35I C36I 1.42(4) . ?
C36I C41I 1.35(3) . ?
C36I C37I 1.36(3) . ?
C37I C38I 1.35(3) . ?
C38I C39I 1.40(3) . ?
C38I C42I 1.47(3) . ?
C39I C40I 1.38(4) . ?
C40I C41I 1.39(4) . ?
C42I C43I 1.25(3) . ?
C43I C44I 1.44(3) . ?
C44I C45I 1.35(3) . ?
C44I C49I 1.44(3) . ?
C45I C46I 1.42(3) . ?
C46I C47I 1.42(3) . ?
C47I C48I 1.38(3) . ?
C48I C49I 1.36(3) . ?
C48I C51I 1.51(3) . ?
C57I C58I 1.38(4) . ?
C58I C59I 1.42(3) . ?
C59I C60I 1.42(4) . ?
C60I C61I 1.44(4) . ?
C60I C62I 1.45(4) . ?
C62I C63I 1.23(3) . ?
C63I C64I 1.41(4) . ?
C64I C65I 1.30(3) . ?
C64I C69I 1.37(4) . ?
C65I C66I 1.33(3) . ?
C66I C67I 1.38(3) . ?
C66I C70I 1.51(3) . ?
C67I C68I 1.39(4) . ?
C68I C69I 1.41(4) . ?
C70I C71I 1.23(3) . ?
C71I C72I 1.46(3) . ?
C72I C73I 1.41(3) . ?
C72I C77I 1.42(3) . ?
C73I C74I 1.37(3) . ?
C74I C75I 1.41(3) . ?
C75I C76I 1.44(3) . ?
C76I C77I 1.33(3) . ?
C76I C79I 1.54(3) . ?
B1_1 F2_1 1.372(18) . ?
B1_1 F3_1 1.384(18) . ?
B1_1 F1_1 1.394(18) . ?
B1_1 F4_1 1.399(18) . ?
B1_2 F4_2 1.385(18) . ?
B1_2 F2_2 1.387(18) . ?
B1_2 F1_2 1.389(18) . ?
B1_2 F3_2 1.395(18) . ?
B1_3 F1_3 1.373(18) . ?
B1_3 F3_3 1.378(18) . ?
B1_3 F2_3 1.386(18) . ?
B1_3 F4_3 1.401(18) . ?
B1_4 F3_4 1.391(18) . ?
B1_4 F1_4 1.394(18) . ?
B1_4 F4_4 1.396(18) . ?
B1_4 F2_4 1.406(18) . ?
B1_5 F2_5 1.36(2) . ?
B1_5 F4_5 1.36(2) . ?
B1_5 F3_5 1.37(2) . ?
B1_5 F1_5 1.37(2) . ?
B1_6 F3_6 1.359(19) . ?
B1_6 F2_6 1.364(19) . ?
B1_6 F4_6 1.36(2) . ?
B1_6 F1_6 1.366(19) . ?
F1_7 B1_7 1.38(2) . ?
B1_7 F2_7 1.37(2) . ?
B1_7 F4_7 1.37(2) . ?
B1_7 F3_7 1.37(2) . ?
F1_8 B1_8 1.37(2) . ?
B1_8 F2_8 1.37(2) . ?
B1_8 F4_8 1.37(2) . ?
B1_8 F3_8 1.38(2) . ?
F1_9 B1_9 1.37(2) . ?
B1_9 F3_9 1.37(2) . ?
B1_9 F2_9 1.38(2) . ?
B1_9 F4_9 1.38(2) . ?
F1_10 B1_10 1.38(2) . ?
B1_10 F2_10 1.37(2) . ?
B1_10 F3_10 1.37(2) . ?
B1_10 F4_10 1.37(2) . ?
F1_11 B1_11 1.38(2) . ?
B1_11 F4_11 1.37(2) . ?
B1_11 F3_11 1.38(2) . ?
B1_11 F2_11 1.38(2) . ?

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
N1H Cu1 C71I 111.1(11) . . ?
N1H Cu1 N2G 99.3(9) . . ?
C71I Cu1 N2G 128.7(10) . . ?
N1H Cu1 C70I 143.3(11) . . ?
C71I Cu1 C70I 34.7(8) . . ?
N2G Cu1 C70I 100.1(10) . . ?
N1H Cu1 N1A 107.5(10) . 3 ?
C71I Cu1 N1A 107.9(11) . 3 ?
N2G Cu1 N1A 100.6(10) . 3 ?
C70I Cu1 N1A 99.1(11) . 3 ?
N2H Cu2 C15I 111.8(11) . . ?
N2H Cu2 C14I 146.4(11) . . ?
C15I Cu2 C14I 34.9(8) . . ?
N2H Cu2 N3C 110.1(8) . . ?
C15I Cu2 N3C 136.2(9) . . ?
C14I Cu2 N3C 103.3(10) . . ?
N1E Cu3 N3H 110.1(9) . . ?
N1E Cu3 C42I 101.6(11) . . ?
N3H Cu3 C42I 148.3(11) . . ?
N1E Cu3 C43I 136.0(10) . . ?
N3H Cu3 C43I 113.1(10) . . ?
C42I Cu3 C43I 35.5(8) . . ?
N2B Cu4 C14C 145.3(11) . . ?
N2B Cu4 N3I 110.3(10) . . ?
C14C Cu4 N3I 104.3(11) . . ?
N2B Cu4 C15C 110.1(11) . . ?
C14C Cu4 C15C 35.5(8) . . ?
N3I Cu4 C15C 138.3(10) . . ?
N3B Cu5 C42C 142.2(10) . . ?
N3B Cu5 C43C 109.2(10) . . ?
C42C Cu5 C43C 35.0(7) . . ?
N3B Cu5 N1G 99.3(9) . . ?
C42C Cu5 N1G 101.3(9) . . ?
C43C Cu5 N1G 129.2(9) . . ?
N3B Cu5 N3A 106.9(9) . . ?
C42C Cu5 N3A 100.5(10) . . ?
C43C Cu5 N3A 110.4(10) . . ?
N1G Cu5 N3A 99.6(9) . . ?
C70C Cu6 N2E 104.1(9) . . ?
C70C Cu6 N1B 148.6(10) . . ?
N2E Cu6 N1B 107.2(8) . . ?
C70C Cu6 C71C 35.0(8) . . ?
N2E Cu6 C71C 137.5(9) . . ?
N1B Cu6 C71C 113.9(11) . . ?
C70G Cu7 C71G 33.8(8) . . ?
C70G Cu7 N2I 105.5(11) . . ?
C71G Cu7 N2I 138.4(10) . . ?
C70G Cu7 N2F 147.9(11) . . ?
C71G Cu7 N2F 114.1(10) . . ?
N2I Cu7 N2F 106.4(9) . . ?
C14G Cu8 C15G 34.5(8) . . ?
C14G Cu8 N3E 107.7(10) . . ?
C15G Cu8 N3E 140.4(9) . . ?
C14G Cu8 N3F 146.7(10) . . ?
C15G Cu8 N3F 112.4(10) . . ?
N3E Cu8 N3F 105.3(7) . . ?
C42G Cu9 N1C 108.7(10) . . ?
C42G Cu9 N1F 145.8(11) . . ?
N1C Cu9 N1F 105.5(7) . . ?
C42G Cu9 C43G 34.5(8) . . ?
N1C Cu9 C43G 141.5(10) . . ?
N1F Cu9 C43G 111.6(10) . . ?
N3D Cu10 C43E 112.2(10) . . ?
N3D Cu10 C42E 146.7(10) . . ?
C43E Cu10 C42E 35.1(7) . . ?
N3D Cu10 N1I 108.0(9) . . ?
C43E Cu10 N1I 138.0(10) . . ?
C42E Cu10 N1I 105.2(10) . . ?
N2C Cu11 N1D 110.6(8) . . ?
N2C Cu11 C70E 103.6(11) . . ?
N1D Cu11 C70E 145.6(10) . . ?
N2C Cu11 C71E 137.3(10) . . ?
N1D Cu11 C71E 110.4(10) . . ?
C70E Cu11 C71E 35.5(8) . . ?
N2D Cu12 C14E 141.3(11) . . ?
N2D Cu12 C15E 108.2(10) . . ?
C14E Cu12 C15E 35.5(7) . . ?
N2D Cu12 N3G 99.6(8) . . ?
C14E Cu12 N3G 101.8(9) . . ?
C15E Cu12 N3G 130.9(9) . . ?
N2D Cu12 N2A 108.6(9) . 3_545 ?
C14E Cu12 N2A 98.9(10) . 3_545 ?
C15E Cu12 N2A 107.9(10) . 3_545 ?
N3G Cu12 N2A 100.0(10) . 3_545 ?
C75A O9A C78A 106(4) . . ?
C68A O10A C80A 114(5) . . ?
C75F O9F C78F 118(2) . . ?
N1A C1A C2A 122(4) . . ?
C22A O1A C19A 115(4) . . ?
C5A N1A C1A 117(3) . . ?
C5A N1A Cu1 122(3) . 3_445 ?
C1A N1A Cu1 121(3) . 3_445 ?
C12A O2A C24A 130(4) . . ?
C33A N2A C29A 114(3) . . ?
C33A N2A Cu12 122(3) . 3_455 ?
C29A N2A Cu12 123(3) . 3_455 ?
C3A C2A C1A 118(4) . . ?
C2A C3A C4A 122(4) . . ?
C61A N3A C57A 115(3) . . ?
C61A N3A Cu5 120(3) . . ?
C57A N3A Cu5 125(3) . . ?
C3A C4A C5A 117(3) . . ?
C3A C4A C6A 124(4) . . ?
C5A C4A C6A 119(4) . . ?
C47A O5A C50A 114(4) . . ?
N1A C5A C4A 122(4) . . ?
C40A O6A C52A 127(5) . . ?
C7A C6A C4A 178(5) . . ?
C6A C7A C8A 172(4) . . ?
C9A C8A C13A 120.0 . . ?
C9A C8A C7A 121.1(19) . . ?
C13A C8A C7A 118.9(19) . . ?
C10A C9A C8A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C9A C10A C14A 122(3) . . ?
C11A C10A C14A 118(3) . . ?
C12A C11A C10A 120.0 . . ?
O2A C12A C11A 124(3) . . ?
O2A C12A C13A 116(3) . . ?
C11A C12A C13A 120.0 . . ?
C12A C13A C8A 120.0 . . ?
C15A C14A C10A 174(6) . . ?
C14A C15A C16A 166(6) . . ?
C17A C16A C21A 120.0 . . ?
C17A C16A C15A 118(3) . . ?
C21A C16A C15A 122(3) . . ?
C18A C17A C16A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A C85A 117(3) . . ?
C17A C18A C85A 122(3) . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A O1A 119(3) . . ?
C18A C19A O1A 121(3) . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A C23A 123(3) . . ?
C21A C20A C23A 117(3) . . ?
C20A C21A C16A 120.0 . . ?
N2A C29A C30A 124(4) . . ?
C31A C30A C29A 119(4) . . ?
C30A C31A C32A 120(4) . . ?
C33A C32A C34A 123(4) . . ?
C33A C32A C31A 116(4) . . ?
C34A C32A C31A 121(4) . . ?
N2A C33A C32A 126(4) . . ?
C35A C34A C32A 177(4) . . ?
C34A C35A C36A 172(4) . . ?
C37A C36A C41A 120.0 . . ?
C37A C36A C35A 121(3) . . ?
C41A C36A C35A 119(3) . . ?
C36A C37A C38A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A C42A 119(3) . . ?
C37A C38A C42A 121(3) . . ?
C38A C39A C40A 120.0 . . ?
O6A C40A C41A 122(3) . . ?
O6A C40A C39A 118(3) . . ?
C41A C40A C39A 120.0 . . ?
C40A C41A C36A 120.0 . . ?
C43A C42A C38A 177(5) . . ?
C42A C43A C44A 161(5) . . ?
C45A C44A C49A 126(5) . . ?
C45A C44A C43A 122(4) . . ?
C49A C44A C43A 110(4) . . ?
C44A C45A C46A 117(5) . . ?
C45A C46A C47A 127(4) . . ?
C45A C46A C85A 125(4) . . ?
C47A C46A C85A 108(4) . . ?
O5A C47A C46A 127(5) . . ?
O5A C47A C48A 119(4) . . ?
C46A C47A C48A 113(5) . . ?
C49A C48A C47A 118(4) . . ?
C49A C48A C51A 123(4) . . ?
C47A C48A C51A 119(4) . . ?
C44A C49A C48A 117(4) . . ?
C58A C57A N3A 130(4) . . ?
C57A C58A C59A 112(4) . . ?
C60A C59A C58A 123(5) . . ?
C61A C60A C59A 116(4) . . ?
C61A C60A C62A 121(4) . . ?
C59A C60A C62A 123(4) . . ?
N3A C61A C60A 124(4) . . ?
C63A C62A C60A 176(5) . . ?
C62A C63A C64A 168(5) . . ?
C65A C64A C69A 120.0 . . ?
C65A C64A C63A 123(3) . . ?
C69A C64A C63A 117(3) . . ?
C64A C65A C66A 120.0 . . ?
C70A C66A C67A 121(3) . . ?
C70A C66A C65A 119(3) . . ?
C67A C66A C65A 120.0 . . ?
C66A C67A C68A 120.0 . . ?
O10A C68A C67A 124(3) . . ?
O10A C68A C69A 116(3) . . ?
C67A C68A C69A 120.0 . . ?
C68A C69A C64A 120.0 . . ?
C71A C70A C66A 177(5) . . ?
C70A C71A C72A 173(5) . . ?
C73A C72A C77A 120.0 . . ?
C73A C72A C71A 121(3) . . ?
C77A C72A C71A 119(3) . . ?
C72A C73A C74A 120.0 . . ?
C75A C74A C73A 120.0 . . ?
C75A C74A C85A 119(3) . . ?
C73A C74A C85A 121(3) . . ?
O9A C75A C74A 118(3) . . ?
O9A C75A C76A 122(3) . . ?
C74A C75A C76A 120.0 . . ?
C75A C76A C77A 120.0 . . ?
C75A C76A C79A 120(3) . . ?
C77A C76A C79A 120(3) . . ?
C76A C77A C72A 120.0 . . ?
C74A C85A C18A 111(3) . . ?
C74A C85A C46A 115(3) . . ?
C18A C85A C46A 110(3) . . ?
O12D C83D C82D 103(6) . . ?
C1B N1B C5B 118(3) . . ?
C1B N1B Cu6 122(2) . . ?
C5B N1B Cu6 120(2) . . ?
N1B C1B C2B 122(3) . . ?
C19B O1B C22B 111(3) . . ?
C12B O2B C24B 118(3) . . ?
C29B N2B C33B 121(3) . . ?
C29B N2B Cu4 118(3) . . ?
C33B N2B Cu4 121(2) . . ?
C1B C2B C3B 117(4) . . ?
C26B O3B C25B 130(6) . . ?
C57B N3B C61B 114(3) . . ?
C57B N3B Cu5 122(2) . . ?
C61B N3B Cu5 124(2) . . ?
C4B C3B C2B 124(4) . . ?
C5B C4B C3B 114(4) . . ?
C5B C4B C6B 122(3) . . ?
C3B C4B C6B 124(4) . . ?
C47B O5B C50B 115(2) . . ?
C4B C5B N1B 125(3) . . ?
C40B O6B C52B 106(4) . . ?
C7B C6B C4B 174(3) . . ?
C6B C7B C8B 178(4) . . ?
C78B O9B C75B 114(3) . . ?
C68B O10B C80B 122(2) . . ?
C7B C8B C9B 120(2) . . ?
C7B C8B C13B 120(2) . . ?
C9B C8B C13B 120.0 . . ?
C8B C9B C10B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B C14B 119(2) . . ?
C9B C10B C14B 121(2) . . ?
C10B C11B C12B 120.0 . . ?
O2B C12B C13B 114(2) . . ?
O2B C12B C11B 126(2) . . ?
C13B C12B C11B 120.0 . . ?
C12B C13B C8B 120.0 . . ?
C15B C14B C10B 179(4) . . ?
C14B C15B C16B 176(4) . . ?
C17B C16B C21B 123(3) . . ?
C17B C16B C15B 119(3) . . ?
C21B C16B C15B 118(3) . . ?
C16B C17B C18B 118(3) . . ?
C19B C18B C17B 116(3) . . ?
C19B C18B C85B 123(3) . . ?
C17B C18B C85B 121(3) . . ?
C20B C19B C18B 129(4) . . ?
C20B C19B O1B 115(3) . . ?
C18B C19B O1B 116(3) . . ?
C19B C20B C21B 116(4) . . ?
C19B C20B C23B 130(4) . . ?
C21B C20B C23B 113(3) . . ?
C16B C21B C20B 118(4) . . ?
O2B C24B C25B 105(4) . . ?
O2A C24A C25A 114(4) . . ?
O3B C25B C24B 85(4) . . ?
O2I C24I C25I 112(4) . . ?
O3B C26B C27B 136(7) . . ?
O4B C27B C26B 123(7) . . ?
N2B C29B C30B 122(3) . . ?
C29B C30B C31B 117(3) . . ?
C30B C31B C32B 117(3) . . ?
C33B C32B C34B 129(3) . . ?
C33B C32B C31B 118(4) . . ?
C34B C32B C31B 113(3) . . ?
C32B C33B N2B 125(3) . . ?
C35B C34B C32B 169(3) . . ?
C34B C35B C36B 177(3) . . ?
C37B C36B C41B 120.0 . . ?
C37B C36B C35B 119.3(18) . . ?
C41B C36B C35B 120.7(18) . . ?
C38B C37B C36B 120.0 . . ?
C37B C38B C39B 120.0 . . ?
C37B C38B C42B 114.9(17) . . ?
C39B C38B C42B 125.1(17) . . ?
C40B C39B C38B 120.0 . . ?
O6B C40B C41B 114(2) . . ?
O6B C40B C39B 125(2) . . ?
C41B C40B C39B 120.0 . . ?
C40B C41B C36B 120.0 . . ?
C43B C42B C38B 172(4) . . ?
C42B C43B C44B 175(4) . . ?
C43B C44B C45B 120(3) . . ?
C43B C44B C49B 123(4) . . ?
C45B C44B C49B 118(3) . . ?
C44B C45B C46B 125(3) . . ?
C45B C46B C47B 113(3) . . ?
C45B C46B C85B 126(3) . . ?
C47B C46B C85B 121(3) . . ?
C48B C47B O5B 120(4) . . ?
C48B C47B C46B 126(4) . . ?
O5B C47B C46B 114(3) . . ?
C47B C48B C49B 117(4) . . ?
C47B C48B C51B 127(4) . . ?
C49B C48B C51B 117(4) . . ?
C44B C49B C48B 122(4) . . ?
C58B C57B N3B 127(3) . . ?
C57B C58B C59B 117(3) . . ?
C60B C59B C58B 119(3) . . ?
C59B C60B C61B 123(3) . . ?
C59B C60B C62B 123(3) . . ?
C61B C60B C62B 114(3) . . ?
C60B C61B N3B 119(3) . . ?
C63B C62B C60B 175(3) . . ?
C62B C63B C64B 180(3) . . ?
C65B C64B C69B 120.0 . . ?
C65B C64B C63B 120.3(18) . . ?
C69B C64B C63B 119.7(18) . . ?
C66B C65B C64B 120.0 . . ?
C65B C66B C67B 120.0 . . ?
C65B C66B C70B 116.3(19) . . ?
C67B C66B C70B 123.4(19) . . ?
C68B C67B C66B 120.0 . . ?
O10B C68B C67B 117(2) . . ?
O10B C68B C69B 123(2) . . ?
C67B C68B C69B 120.0 . . ?
C68B C69B C64B 120.0 . . ?
C71B C70B C66B 172(3) . . ?
C70B C71B C72B 177(4) . . ?
C73B C72B C77B 118(3) . . ?
C73B C72B C71B 127(3) . . ?
C77B C72B C71B 115(3) . . ?
C72B C73B C74B 124(3) . . ?
C75B C74B C73B 117(3) . . ?
C75B C74B C85B 119(3) . . ?
C73B C74B C85B 123(3) . . ?
C76B C75B C74B 125(4) . . ?
C76B C75B O9B 117(4) . . ?
C74B C75B O9B 118(3) . . ?
C75B C76B C77B 116(4) . . ?
C75B C76B C79B 126(4) . . ?
C77B C76B C79B 118(3) . . ?
C72B C77B C76B 120(3) . . ?
C81B C80B O10B 107(4) . . ?
C46B C85B C74B 111(2) . . ?
C46B C85B C18B 109(2) . . ?
C74B C85B C18B 115(2) . . ?
C29C N2C C33C 118(3) . . ?
C29C N2C Cu11 116.0(19) . . ?
C33C N2C Cu11 122(2) . . ?
C1C N1C C5C 120.0 . . ?
C1C N1C Cu9 112.2(11) . . ?
C5C N1C Cu9 125.2(11) . . ?
N1C C1C C2C 120.0 . . ?
C3C C2C C1C 120.0 . . ?
C2C C3C C4C 120.0 . . ?
C6C C4C C5C 118.5(19) . . ?
C6C C4C C3C 121.4(19) . . ?
C5C C4C C3C 120.0 . . ?
C4C C5C N1C 120.0 . . ?
C19C O1C C22C 115.3(18) . . ?
C12C O2C C24C 123(3) . . ?
C7C C6C C4C 178(4) . . ?
C6C C7C C8C 176(3) . . ?
C13C C8C C9C 117(3) . . ?
C13C C8C C7C 123(3) . . ?
C9C C8C C7C 119(3) . . ?
C10C C9C C8C 120(3) . . ?
C9C C10C C11C 120(3) . . ?
C9C C10C C14C 119(3) . . ?
C11C C10C C14C 120(3) . . ?
C12C C11C C10C 119(3) . . ?
O2C C12C C13C 118(3) . . ?
O2C C12C C11C 122(3) . . ?
C13C C12C C11C 118(3) . . ?
C8C C13C C12C 124(3) . . ?
C15C C14C C10C 167(2) . . ?
C15C C14C Cu4 75.8(18) . . ?
C10C C14C Cu4 117.1(16) . . ?
C14C C15C C16C 166(3) . . ?
C14C C15C Cu4 68.8(16) . . ?
C16C C15C Cu4 125.3(19) . . ?
C17C C16C C21C 126(3) . . ?
C17C C16C C15C 118(3) . . ?
C21C C16C C15C 116(3) . . ?
C16C C17C C18C 117(3) . . ?
C17C C18C C19C 120(2) . . ?
C17C C18C C85C 121(2) . . ?
C19C C18C C85C 119(2) . . ?
O1C C19C C18C 120(2) . . ?
O1C C19C C20C 118(2) . . ?
C18C C19C C20C 122(3) . . ?
C19C C20C C21C 117(3) . . ?
C19C C20C C23C 122(2) . . ?
C21C C20C C23C 121(2) . . ?
C16C C21C C20C 118(3) . . ?
N2C C29C C30C 122(3) . . ?
O2C C24C C25C 111(3) . . ?
C29C C30C C31C 119(3) . . ?
C32C C31C C30C 118(3) . . ?
C31C C32C C34C 119(3) . . ?
C31C C32C C33C 121(3) . . ?
C34C C32C C33C 120(3) . . ?
N2C C33C C32C 122(3) . . ?
C35C C34C C32C 176(4) . . ?
C34C C35C C36C 176(3) . . ?
C37C C36C C41C 120.0 . . ?
C37C C36C C35C 117.8(18) . . ?
C41C C36C C35C 122.2(18) . . ?
C36C C37C C38C 120.0 . . ?
C37C C38C C39C 120.0 . . ?
C37C C38C C42C 122.0(17) . . ?
C39C C38C C42C 118.0(17) . . ?
C40C C39C C38C 120.0 . . ?
C39C C40C C41C 120.0 . . ?
C39C C40C O6C 121(2) . . ?
C41C C40C O6C 119(2) . . ?
C40C C41C C36C 120.0 . . ?
C43C C42C C38C 166(2) . . ?
C43C C42C Cu5 73.8(17) . . ?
C38C C42C Cu5 119.5(16) . . ?
C42C C43C C44C 162(3) . . ?
C42C C43C Cu5 71.2(17) . . ?
C44C C43C Cu5 126.8(18) . . ?
C45C C44C C49C 122(3) . . ?
C45C C44C C43C 117(3) . . ?
C49C C44C C43C 121(3) . . ?
C46C C45C C44C 119(3) . . ?
C45C C46C C47C 117(3) . . ?
C45C C46C C85C 123(2) . . ?
C47C C46C C85C 121(2) . . ?
C48C C47C C46C 123(3) . . ?
C48C C47C O5C 122(3) . . ?
C46C C47C O5C 115(3) . . ?
C49C C48C C47C 120(3) . . ?
C49C C48C C51C 118(3) . . ?
C47C C48C C51C 122(3) . . ?
C48C C49C C44C 119(3) . . ?
C61C N3C C57C 120.0 . . ?
C61C N3C Cu2 125.1(12) . . ?
C57C N3C Cu2 111.9(12) . . ?
N3C C57C C58C 120.0 . . ?
C59C C58C C57C 120.0 . . ?
C58C C59C C60C 120.0 . . ?
C61C C60C C59C 120.0 . . ?
C61C C60C C62C 120(2) . . ?
C59C C60C C62C 120(2) . . ?
N3C C61C C60C 120.0 . . ?
C63C C62C C60C 174(4) . . ?
C62C C63C C64C 177(4) . . ?
C65C C64C C69C 120.0 . . ?
C65C C64C C63C 117.6(19) . . ?
C69C C64C C63C 122.3(19) . . ?
C66C C65C C64C 120.0 . . ?
C67C C66C C65C 120.0 . . ?
C67C C66C C70C 118.8(18) . . ?
C65C C66C C70C 121.1(18) . . ?
C66C C67C C68C 120.0 . . ?
O10C C68C C69C 115(2) . . ?
O10C C68C C67C 124(2) . . ?
C69C C68C C67C 120.0 . . ?
C68C C69C C64C 120.0 . . ?
C71C C70C C66C 166(3) . . ?
C71C C70C Cu6 74.9(18) . . ?
C66C C70C Cu6 119.1(16) . . ?
C70C C71C C72C 166(3) . . ?
C70C C71C Cu6 70.1(17) . . ?
C72C C71C Cu6 122.4(19) . . ?
C73C C72C C77C 120(2) . . ?
C73C C72C C71C 120(2) . . ?
C77C C72C C71C 120(2) . . ?
C72C C73C C74C 122(2) . . ?
C73C C74C C75C 117(2) . . ?
C73C C74C C85C 120(2) . . ?
C75C C74C C85C 122(2) . . ?
C76C C75C O9C 122(3) . . ?
C76C C75C C74C 121(3) . . ?
O9C C75C C74C 117(2) . . ?
C75C C76C C77C 122(3) . . ?
C75C C76C C79C 120(3) . . ?
C77C C76C C79C 118(2) . . ?
C72C C77C C76C 118(2) . . ?
C18C C85C C46C 116(2) . . ?
C18C C85C C74C 113.5(19) . . ?
C46C C85C C74C 109.8(18) . . ?
C19D O1D C22D 113(2) . . ?
C33D N2D C29D 115(3) . . ?
C33D N2D Cu12 126(2) . . ?
C29D N2D Cu12 119(2) . . ?
C57D N3D C61D 121(3) . . ?
C57D N3D Cu10 118(2) . . ?
C61D N3D Cu10 121(2) . . ?
C50D O5D C47D 111(3) . . ?
C1D N1D C5D 120.0 . . ?
C1D N1D Cu11 118.5(11) . . ?
C5D N1D Cu11 121.5(11) . . ?
N1D C1D C2D 120.0 . . ?
C3D C2D C1D 120.0 . . ?
C2D C3D C4D 120.0 . . ?
C5D C4D C3D 120.0 . . ?
C5D C4D C6D 116.8(18) . . ?
C3D C4D C6D 123.0(18) . . ?
C4D C5D N1D 120.0 . . ?
C47C O5C C50C 113.0(17) . . ?
C40D O6D C52D 120(2) . . ?
C7D C6D C4D 173(3) . . ?
C6D C7D C8D 173(3) . . ?
C9D C8D C13D 123(4) . . ?
C9D C8D C7D 115(3) . . ?
C13D C8D C7D 122(3) . . ?
C75D O9D C78D 112(3) . . ?
C75C O9C C78C 111(2) . . ?
C8D C9D C10D 117(4) . . ?
C68D O10D C80D 122(3) . . ?
C68C O10C C80C 153(5) . . ?
C11D C10D C9D 124(4) . . ?
C11D C10D C14D 119(3) . . ?
C9D C10D C14D 117(3) . . ?
C82D O11D C81D 114(7) . . ?
C10D C11D C12D 113(3) . . ?
C13D C12D O2D 117(4) . . ?
C13D C12D C11D 124(3) . . ?
O2D C12D C11D 118(3) . . ?
C12D C13D C8D 117(3) . . ?
C15D C14D C10D 176(4) . . ?
C14D C15D C16D 178(3) . . ?
C21D C16D C17D 122(4) . . ?
C21D C16D C15D 117(3) . . ?
C17D C16D C15D 120(3) . . ?
C16D C17D C18D 121(3) . . ?
C17D C18D C19D 118(3) . . ?
C17D C18D C85D 121(3) . . ?
C19D C18D C85D 121(3) . . ?
O1D C19D C20D 129(4) . . ?
O1D C19D C18D 114(4) . . ?
C20D C19D C18D 117(4) . . ?
C19D C20D C21D 127(4) . . ?
C19D C20D C23D 115(4) . . ?
C21D C20D C23D 117(4) . . ?
C20D C21D C16D 115(4) . . ?
C30D C29D N2D 126(3) . . ?
C29D C30D C31D 118(3) . . ?
C30D C31D C32D 115(3) . . ?
C33D C32D C31D 125(3) . . ?
C33D C32D C34D 115(3) . . ?
C31D C32D C34D 119(3) . . ?
C32D C33D N2D 120(3) . . ?
C35D C34D C32D 175(3) . . ?
C34D C35D C36D 179(3) . . ?
C37D C36D C41D 120.0 . . ?
C37D C36D C35D 118.7(17) . . ?
C41D C36D C35D 121.2(18) . . ?
C38D C37D C36D 120.0 . . ?
C37D C38D C39D 120.0 . . ?
C37D C38D C42D 118.3(19) . . ?
C39D C38D C42D 121.6(19) . . ?
C40D C39D C38D 120.0 . . ?
O6D C40D C39D 116.4(19) . . ?
O6D C40D C41D 123.5(19) . . ?
C39D C40D C41D 120.0 . . ?
C40D C41D C36D 120.0 . . ?
C43D C42D C38D 175(3) . . ?
C42D C43D C44D 176(3) . . ?
C45D C44D C49D 121(3) . . ?
C45D C44D C43D 120(3) . . ?
C49D C44D C43D 119(3) . . ?
C44D C45D C46D 120(3) . . ?
C47D C46D C45D 116(3) . . ?
C47D C46D C85D 122(3) . . ?
C45D C46D C85D 122(3) . . ?
C48D C47D C46D 129(4) . . ?
C48D C47D O5D 115(4) . . ?
C46D C47D O5D 116(4) . . ?
C47D C48D C49D 113(4) . . ?
C47D C48D C51D 127(4) . . ?
C49D C48D C51D 119(3) . . ?
C44D C49D C48D 120(4) . . ?
N3D C57D C58D 114(3) . . ?
C59D C58D C57D 124(3) . . ?
C58D C59D C60D 121(4) . . ?
C61D C60D C59D 117(4) . . ?
C61D C60D C62D 117(4) . . ?
C59D C60D C62D 126(3) . . ?
C60D C61D N3D 123(3) . . ?
C63D C62D C60D 173(4) . . ?
C62D C63D C64D 177(3) . . ?
C63D C64D C65D 120(2) . . ?
C63D C64D C69D 120(2) . . ?
C65D C64D C69D 120.0 . . ?
C66D C65D C64D 120.0 . . ?
C65D C66D C67D 120.0 . . ?
C65D C66D C70D 119(2) . . ?
C67D C66D C70D 121(2) . . ?
C68D C67D C66D 120.0 . . ?
O10D C68D C69D 117(2) . . ?
O10D C68D C67D 123(2) . . ?
C69D C68D C67D 120.0 . . ?
C68D C69D C64D 120.0 . . ?
C71D C70D C66D 178(4) . . ?
C70D C71D C72D 175(4) . . ?
C73D C72D C77D 123(3) . . ?
C73D C72D C71D 121(3) . . ?
C77D C72D C71D 116(3) . . ?
C72D C73D C74D 120(3) . . ?
C73D C74D C75D 117(3) . . ?
C73D C74D C85D 122(3) . . ?
C75D C74D C85D 120(3) . . ?
C76D C75D C74D 123(4) . . ?
C76D C75D O9D 122(4) . . ?
C74D C75D O9D 115(3) . . ?
C75D C76D C77D 121(4) . . ?
C75D C76D C79D 120(4) . . ?
C77D C76D C79D 118(3) . . ?
C76D C77D C72D 115(3) . . ?
O10D C80D C81D 105(4) . . ?
O11D C81D C80D 78(4) . . ?
O10I C80I C81I 102(6) . . ?
O11D C82D C83D 121(7) . . ?
C18D C85D C74D 115(2) . . ?
C18D C85D C46D 110(2) . . ?
C74D C85D C46D 112(3) . . ?
C1E N1E C5E 115(3) . . ?
C1E N1E Cu3 115(2) . . ?
C5E N1E Cu3 126(2) . . ?
N1E C1E C2E 125(3) . . ?
C19E O1E C22E 115.5(18) . . ?
C3E C2E C1E 117(3) . . ?
C4E C3E C2E 115(4) . . ?
C3E C4E C5E 124(4) . . ?
C3E C4E C6E 115(4) . . ?
C5E C4E C6E 121(3) . . ?
C47E O5E C50E 113.0(19) . . ?
N1E C5E C4E 124(3) . . ?
C7E C6E C4E 177(3) . . ?
C6E C7E C8E 175(4) . . ?
C9E C8E C13E 119(4) . . ?
C9E C8E C7E 122(3) . . ?
C13E C8E C7E 120(3) . . ?
C8E C9E C10E 118(3) . . ?
C75E O9E C78E 113.5(18) . . ?
C9E C10E C11E 125(3) . . ?
C9E C10E C14E 120(3) . . ?
C11E C10E C14E 115(3) . . ?
C68E O10E C80E 124(3) . . ?
C12E C11E C10E 121(3) . . ?
O2E C12E C11E 120(3) . . ?
O2E C12E C13E 131(4) . . ?
C11E C12E C13E 109(3) . . ?
C8E C13E C12E 126(3) . . ?
C15E C14E C10E 169(3) . . ?
C15E C14E Cu12 73.4(17) . . ?
C10E C14E Cu12 117.0(17) . . ?
C14E C15E C16E 161(3) . . ?
C14E C15E Cu12 71.1(17) . . ?
C16E C15E Cu12 127.6(19) . . ?
C17E C16E C15E 121(3) . . ?
C17E C16E C21E 123(3) . . ?
C15E C16E C21E 116(3) . . ?
C18E C17E C16E 120(3) . . ?
C17E C18E C19E 118(3) . . ?
C17E C18E C85E 122(2) . . ?
C19E C18E C85E 119(2) . . ?
O1E C19E C18E 119(3) . . ?
O1E C19E C20E 119(3) . . ?
C18E C19E C20E 122(3) . . ?
C21E C20E C19E 120(3) . . ?
C21E C20E C23E 118(3) . . ?
C19E C20E C23E 121(3) . . ?
C20E C21E C16E 116(3) . . ?
C29E N2E C33E 120.0 . . ?
C29E N2E Cu6 111.3(12) . . ?
C33E N2E Cu6 125.3(12) . . ?
N2E C29E C30E 120.0 . . ?
C31E C30E C29E 120.0 . . ?
C32E C31E C30E 120.0 . . ?
C31E C32E C33E 120.0 . . ?
C31E C32E C34E 120(2) . . ?
C33E C32E C34E 120(2) . . ?
C32E C33E N2E 120.0 . . ?
C35E C34E C32E 174(4) . . ?
C34E C35E C36E 178(4) . . ?
C41E C36E C37E 120.0 . . ?
C41E C36E C35E 121.7(18) . . ?
C37E C36E C35E 118.3(18) . . ?
C38E C37E C36E 120.0 . . ?
C37E C38E C39E 120.0 . . ?
C37E C38E C42E 122.5(17) . . ?
C39E C38E C42E 117.4(17) . . ?
C40E C39E C38E 120.0 . . ?
O6E C40E C39E 123(2) . . ?
O6E C40E C41E 117(2) . . ?
C39E C40E C41E 120.0 . . ?
C40E C41E C36E 120.0 . . ?
C43E C42E C38E 170(2) . . ?
C43E C42E Cu10 72.3(18) . . ?
C38E C42E Cu10 117.1(15) . . ?
C42E C43E C44E 163(3) . . ?
C42E C43E Cu10 72.6(17) . . ?
C44E C43E Cu10 123.4(19) . . ?
C49E C44E C45E 122(3) . . ?
C49E C44E C43E 120(3) . . ?
C45E C44E C43E 118(2) . . ?
C44E C45E C46E 119(3) . . ?
C45E C46E C47E 118(3) . . ?
C45E C46E C85E 121(2) . . ?
C47E C46E C85E 121(2) . . ?
C48E C47E O5E 121(3) . . ?
C48E C47E C46E 124(3) . . ?
O5E C47E C46E 116(3) . . ?
C47E C48E C49E 116(3) . . ?
C47E C48E C51E 120(3) . . ?
C49E C48E C51E 124(3) . . ?
C44E C49E C48E 122(3) . . ?
C57E N3E C61E 120.0 . . ?
C57E N3E Cu8 111.4(12) . . ?
C61E N3E Cu8 126.1(12) . . ?
N3E C57E C58E 120.0 . . ?
C59E C58E C57E 120.0 . . ?
C60E C59E C58E 120.0 . . ?
C59E C60E C61E 120.0 . . ?
C59E C60E C62E 120.8(19) . . ?
C61E C60E C62E 119.1(19) . . ?
C60E C61E N3E 120.0 . . ?
C63E C62E C60E 179(4) . . ?
C62E C63E C64E 173(3) . . ?
C69E C64E C65E 120(3) . . ?
C69E C64E C63E 120(3) . . ?
C65E C64E C63E 119(3) . . ?
C66E C65E C64E 118(3) . . ?
C65E C66E C67E 118(3) . . ?
C65E C66E C70E 119(3) . . ?
C67E C66E C70E 122(3) . . ?
C68E C67E C66E 122(3) . . ?
C69E C68E O10E 122(3) . . ?
C69E C68E C67E 117(3) . . ?
O10E C68E C67E 121(3) . . ?
C68E C69E C64E 124(3) . . ?
C71E C70E C66E 168(3) . . ?
C71E C70E Cu11 76.6(19) . . ?
C66E C70E Cu11 115.7(17) . . ?
C70E C71E C72E 169(3) . . ?
C70E C71E Cu11 67.9(16) . . ?
C72E C71E Cu11 123(2) . . ?
C71E C72E C73E 116(3) . . ?
C71E C72E C77E 119(3) . . ?
C73E C72E C77E 125(3) . . ?
C74E C73E C72E 118(2) . . ?
C73E C74E C75E 119(2) . . ?
C73E C74E C85E 123(2) . . ?
C75E C74E C85E 119(2) . . ?
C76E C75E O9E 121(3) . . ?
C76E C75E C74E 122(3) . . ?
O9E C75E C74E 116(2) . . ?
C77E C76E C75E 120(3) . . ?
C77E C76E C79E 118(3) . . ?
C75E C76E C79E 122(3) . . ?
C76E C77E C72E 117(3) . . ?
C74E C85E C18E 113(2) . . ?
C74E C85E C46E 112(2) . . ?
C18E C85E C46E 111.2(19) . . ?
C19F O1F C22F 117(2) . . ?
C47F O5F C50F 118(2) . . ?
C1F N1F C5F 120.0 . . ?
C1F N1F Cu9 118.6(11) . . ?
C5F N1F Cu9 121.4(11) . . ?
N1F C1F C2F 120.0 . . ?
C3F C2F C1F 120.0 . . ?
C2F C3F C4F 120.0 . . ?
C5F C4F C3F 120.0 . . ?
C5F C4F C6F 119.2(18) . . ?
C3F C4F C6F 120.7(18) . . ?
C4F C5F N1F 120.0 . . ?
C7F C6F C4F 171(4) . . ?
C6F C7F C8Q 160(4) . . ?
C6F C7F C8F 175(4) . . ?
C9F C8F C13F 120.0 . . ?
C9F C8F C7F 120(4) . . ?
C13F C8F C7F 119(4) . . ?
C8F C9F C10F 120.0 . . ?
C11F C10F C9F 120.0 . . ?
C11F C10F C14F 124(4) . . ?
C9F C10F C14F 116(4) . . ?
C10F C11F C12F 120.0 . . ?
C13F C12F C11F 120.0 . . ?
C13F C12F O2F 128(4) . . ?
C11F C12F O2F 112(4) . . ?
C12F C13F C8F 120.0 . . ?
C9Q C8Q C13Q 120.0 . . ?
C9Q C8Q C7F 122(4) . . ?
C13Q C8Q C7F 117(4) . . ?
C8Q C9Q C10Q 120.0 . . ?
C9Q C10Q C11Q 120.0 . . ?
C9Q C10Q C14F 120(4) . . ?
C11Q C10Q C14F 120(4) . . ?
C12Q C11Q C10Q 120.0 . . ?
C11Q C12Q C13Q 120.0 . . ?
C11Q C12Q O2Q 116(4) . . ?
C13Q C12Q O2Q 123(4) . . ?
C12Q C13Q C8Q 120.0 . . ?
C15F C14F C10Q 177(4) . . ?
C15F C14F C10F 158(4) . . ?
C14F C15F C16F 178(4) . . ?
C17F C16F C15F 124(3) . . ?
C17F C16F C21F 118(3) . . ?
C15F C16F C21F 118(3) . . ?
C16F C17F C18F 123(3) . . ?
C19F C18F C17F 117(3) . . ?
C19F C18F C85F 118(3) . . ?
C17F C18F C85F 125(2) . . ?
O1F C19F C18F 119(3) . . ?
O1F C19F C20F 118(3) . . ?
C18F C19F C20F 123(3) . . ?
C21F C20F C19F 119(3) . . ?
C21F C20F C23F 120(3) . . ?
C19F C20F C23F 122(3) . . ?
C20F C21F C16F 120(3) . . ?
C29F N2F C33F 120.0 . . ?
C29F N2F Cu7 119.5(12) . . ?
C33F N2F Cu7 120.4(12) . . ?
C30F C29F N2F 120.0 . . ?
C31F C30F C29F 120.0 . . ?
C30F C31F C32F 120.0 . . ?
C34F C32F C33F 119.6(19) . . ?
C34F C32F C31F 120.4(19) . . ?
C33F C32F C31F 120.0 . . ?
C32F C33F N2F 120.0 . . ?
C35F C34F C32F 176(4) . . ?
C34F C35F C36F 175(3) . . ?
C37F C36F C41F 120.0 . . ?
C37F C36F C35F 123(2) . . ?
C41F C36F C35F 117(2) . . ?
C36F C37F C38F 120.0 . . ?
C39F C38F C37F 120.0 . . ?
C39F C38F C42F 117(2) . . ?
C37F C38F C42F 122(2) . . ?
C40F C39F C38F 120.0 . . ?
O6F C40F C41F 122(3) . . ?
O6F C40F C39F 118(3) . . ?
C41F C40F C39F 120.0 . . ?
C40F C41F C36F 120.0 . . ?
C43F C42F C38F 172(4) . . ?
C42F C43F C44F 176(3) . . ?
C49F C44F C45F 120(3) . . ?
C49F C44F C43F 120(3) . . ?
C45F C44F C43F 121(3) . . ?
C46F C45F C44F 124(3) . . ?
C47F C46F C45F 114(3) . . ?
C47F C46F C85F 123(3) . . ?
C45F C46F C85F 123(3) . . ?
C46F C47F O5F 117(3) . . ?
C46F C47F C48F 127(3) . . ?
O5F C47F C48F 116(3) . . ?
C49F C48F C47F 117(3) . . ?
C49F C48F C51F 118(3) . . ?
C47F C48F C51F 124(3) . . ?
C48F C49F C44F 118(3) . . ?
C57F N3F C61F 120.0 . . ?
C57F N3F Cu8 118.4(12) . . ?
C61F N3F Cu8 121.4(12) . . ?
N3F C57F C58F 120.0 . . ?
C57F C58F C59F 120.0 . . ?
C60F C59F C58F 120.0 . . ?
C61F C60F C59F 120.0 . . ?
C61F C60F C62F 118.9(18) . . ?
C59F C60F C62F 121.1(18) . . ?
C60F C61F N3F 120.0 . . ?
C63F C62F C60F 176(3) . . ?
C62F C63F C64F 171(4) . . ?
C65F C64F C69F 120.0 . . ?
C65F C64F C63F 121(2) . . ?
C69F C64F C63F 119(2) . . ?
C66F C65F C64F 120.0 . . ?
C65F C66F C67F 120.0 . . ?
C65F C66F C70F 118(2) . . ?
C67F C66F C70F 121(2) . . ?
C66F C67F C68F 120.0 . . ?
C67F C68F C69F 120.0 . . ?
C67F C68F O10F 118(3) . . ?
C69F C68F O10F 122(3) . . ?
C68F C69F C64F 120.0 . . ?
C71F C70F C66F 173(3) . . ?
C70F C71F C72F 175(3) . . ?
C73F C72F C77F 118(3) . . ?
C73F C72F C71F 123(3) . . ?
C77F C72F C71F 118(3) . . ?
C74F C73F C72F 123(3) . . ?
C73F C74F C85F 124(3) . . ?
C73F C74F C75F 114(3) . . ?
C85F C74F C75F 121(3) . . ?
O9F C75F C74F 117(3) . . ?
O9F C75F C76F 118(3) . . ?
C74F C75F C76F 125(3) . . ?
C77F C76F C75F 120(3) . . ?
C77F C76F C79F 117(3) . . ?
C75F C76F C79F 123(3) . . ?
C76F C77F C72F 119(3) . . ?
C74F C85F C18F 114(2) . . ?
C74F C85F C46F 112(2) . . ?
C18F C85F C46F 111(2) . . ?
C78G O9G C75G 112.5(19) . . ?
N1G C1G C2G 125(3) . . ?
C19G O1G C22G 110(2) . . ?
C1G N1G C5G 116(3) . . ?
C1G N1G Cu5 115(2) . . ?
C5G N1G Cu5 128(2) . . ?
C3G C2G C1G 116(3) . . ?
C29G N2G C33G 114(3) . . ?
C29G N2G Cu1 116(2) . . ?
C33G N2G Cu1 128(2) . . ?
C61G N3G C57G 118(3) . . ?
C61G N3G Cu12 130(2) . . ?
C57G N3G Cu12 110(2) . . ?
C2G C3G C4G 120(3) . . ?
C5G C4G C3G 118(3) . . ?
C5G C4G C6G 125(3) . . ?
C3G C4G C6G 118(3) . . ?
C47G O5G C50G 115(2) . . ?
C4G C5G N1G 125(3) . . ?
C7G C6G C4G 172(3) . . ?
C6G C7G C8G 177(4) . . ?
C9G C8G C13G 120.0 . . ?
C9G C8G C7G 122(2) . . ?
C13G C8G C7G 118(2) . . ?
C10G C9G C8G 120.0 . . ?
C9G C10G C11G 120.0 . . ?
C9G C10G C14G 120.4(19) . . ?
C11G C10G C14G 119.6(19) . . ?
C10G C11G C12G 120.0 . . ?
O2G C12G C13G 121(2) . . ?
O2G C12G C11G 119(2) . . ?
C13G C12G C11G 120.0 . . ?
C12G C13G C8G 120.0 . . ?
C15G C14G C10G 161(3) . . ?
C15G C14G Cu8 74(2) . . ?
C10G C14G Cu8 125(2) . . ?
C14G C15G C16G 167(3) . . ?
C14G C15G Cu8 71(2) . . ?
C16G C15G Cu8 121.2(17) . . ?
C17G C16G C21G 120.0 . . ?
C17G C16G C15G 115.7(15) . . ?
C21G C16G C15G 124.1(15) . . ?
C18G C17G C16G 120.0 . . ?
C17G C18G C19G 120.0 . . ?
C17G C18G C85G 125.9(15) . . ?
C19G C18G C85G 114.1(15) . . ?
O1G C19G C20G 118.3(15) . . ?
O1G C19G C18G 121.1(15) . . ?
C20G C19G C18G 120.0 . . ?
C19G C20G C21G 120.0 . . ?
C19G C20G C23G 124.1(16) . . ?
C21G C20G C23G 115.7(16) . . ?
C20G C21G C16G 120.0 . . ?
N2G C29G C30G 129(3) . . ?
C29G C30G C31G 115(4) . . ?
C32G C31G C30G 122(4) . . ?
C33G C32G C31G 115(4) . . ?
C33G C32G C34G 123(3) . . ?
C31G C32G C34G 122(3) . . ?
N2G C33G C32G 125(3) . . ?
C35G C34G C32G 172(3) . . ?
C34G C35G C36G 174(4) . . ?
C37G C36G C41G 120.0 . . ?
C37G C36G C35G 120(2) . . ?
C41G C36G C35G 120(2) . . ?
C38G C37G C36G 120.0 . . ?
C37G C38G C39G 120.0 . . ?
C37G C38G C42G 122(2) . . ?
C39G C38G C42G 118.1(19) . . ?
C40G C39G C38G 120.0 . . ?
O6G C40G C41G 119(2) . . ?
O6G C40G C39G 120(2) . . ?
C41G C40G C39G 120.0 . . ?
C40G C41G C36G 120.0 . . ?
C43G C42G C38G 158(3) . . ?
C43G C42G Cu9 77(2) . . ?
C38G C42G Cu9 126(2) . . ?
C42G C43G C44G 169(3) . . ?
C42G C43G Cu9 69(2) . . ?
C44G C43G Cu9 121.0(19) . . ?
C45G C44G C49G 119(3) . . ?
C45G C44G C43G 118(3) . . ?
C49G C44G C43G 123(3) . . ?
C44G C45G C46G 121(3) . . ?
C45G C46G C47G 118(3) . . ?
C45G C46G C85G 125(2) . . ?
C47G C46G C85G 117(3) . . ?
O5G C47G C48G 125(3) . . ?
O5G C47G C46G 114(3) . . ?
C48G C47G C46G 120(3) . . ?
C49G C48G C47G 118(3) . . ?
C49G C48G C51G 123(3) . . ?
C47G C48G C51G 119(3) . . ?
C48G C49G C44G 124(3) . . ?
N3G C57G C58G 118(3) . . ?
C57G C58G C59G 124(3) . . ?
C58G C59G C60G 119(3) . . ?
C61G C60G C59G 111(3) . . ?
C61G C60G C62G 122(3) . . ?
C59G C60G C62G 127(3) . . ?
N3G C61G C60G 129(3) . . ?
C63G C62G C60G 175(3) . . ?
C62G C63G C64G 174(3) . . ?
C65G C64G C69G 120.0 . . ?
C65G C64G C63G 123(2) . . ?
C69G C64G C63G 117(2) . . ?
C64G C65G C66G 120.0 . . ?
C67G C66G C65G 120.0 . . ?
C67G C66G C70G 121(2) . . ?
C65G C66G C70G 118(2) . . ?
C66G C67G C68G 120.0 . . ?
C69G C68G C67G 120.0 . . ?
C69G C68G O10G 123(2) . . ?
C67G C68G O10G 117(2) . . ?
C68G C69G C64G 120.0 . . ?
C71G C70G C66G 158(3) . . ?
C71G C70G Cu7 75(2) . . ?
C66G C70G Cu7 125(2) . . ?
C70G C71G C72G 167(3) . . ?
C70G C71G Cu7 71(2) . . ?
C72G C71G Cu7 116.2(17) . . ?
C77G C72G C73G 118(3) . . ?
C77G C72G C71G 123(3) . . ?
C73G C72G C71G 119(2) . . ?
C74G C73G C72G 123(3) . . ?
C73G C74G C75G 114(3) . . ?
C73G C74G C85G 126(2) . . ?
C75G C74G C85G 120(3) . . ?
C76G C75G O9G 122(3) . . ?
C76G C75G C74G 124(3) . . ?
O9G C75G C74G 114(3) . . ?
C77G C76G C75G 117(3) . . ?
C77G C76G C79G 123(3) . . ?
C75G C76G C79G 120(3) . . ?
C76G C77G C72G 124(3) . . ?
C18G C85G C74G 110.3(19) . . ?
C18G C85G C46G 109.9(18) . . ?
C74G C85G C46G 108.7(19) . . ?
N1H C1H C2H 128(3) . . ?
C22H O1H C19H 112(3) . . ?
C1H N1H C5H 110(3) . . ?
C1H N1H Cu1 123(2) . . ?
C5H N1H Cu1 127(2) . . ?
C3H C2H C1H 116(3) . . ?
C12H O2H C24H 119(3) . . ?
C29H N2H C33H 118(3) . . ?
C29H N2H Cu2 118(2) . . ?
C33H N2H Cu2 124(2) . . ?
C2H C3H C4H 124(3) . . ?
C61H N3H C57H 122(3) . . ?
C61H N3H Cu3 120(2) . . ?
C57H N3H Cu3 118(2) . . ?
C5H C4H C3H 114(3) . . ?
C5H C4H C6H 120(3) . . ?
C3H C4H C6H 126(3) . . ?
C47H O5H C50H 115(3) . . ?
C4H C5H N1H 127(3) . . ?
C40H O6H C52H 114(4) . . ?
C7H C6H C4H 176(3) . . ?
C54H O7H C53H 122(6) . . ?
C6H C7H C8H 177(3) . . ?
C9H C8H C7H 124(3) . . ?
C9H C8H C13H 116(3) . . ?
C7H C8H C13H 120(3) . . ?
C75H O9H C78H 114(2) . . ?
C10H C9H C8H 123(4) . . ?
C68H O10H C80H 121(4) . . ?
C9H C10H C11H 118(3) . . ?
C9H C10H C14H 119(3) . . ?
C11H C10H C14H 122(3) . . ?
C12H C11H C10H 121(3) . . ?
C13H C12H C11H 120(3) . . ?
C13H C12H O2H 124(3) . . ?
C11H C12H O2H 117(4) . . ?
C12H C13H C8H 122(3) . . ?
C15H C14H C10H 179(3) . . ?
C14H C15H C16H 179(3) . . ?
C17H C16H C21H 115(4) . . ?
C17H C16H C15H 128(3) . . ?
C21H C16H C15H 117(3) . . ?
C16H C17H C18H 127(3) . . ?
C19H C18H C17H 115(3) . . ?
C19H C18H C85H 120(3) . . ?
C17H C18H C85H 125(3) . . ?
C20H C19H C18H 128(4) . . ?
C20H C19H O1H 113(4) . . ?
C18H C19H O1H 119(3) . . ?
C19H C20H C21H 112(4) . . ?
C19H C20H C23H 130(4) . . ?
C21H C20H C23H 118(3) . . ?
C16H C21H C20H 123(3) . . ?
C25H C24H O2H 110(3) . . ?
C24H C25H O3H 104(5) . . ?
C30H C29H N2H 119(3) . . ?
C29H C30H C31H 120(3) . . ?
C30H C31H C32H 121(3) . . ?
C33H C32H C34H 123(4) . . ?
C33H C32H C31H 115(4) . . ?
C34H C32H C31H 122(3) . . ?
C32H C33H N2H 127(3) . . ?
C35H C34H C32H 176(3) . . ?
C34H C35H C36H 174(4) . . ?
C41H C36H C37H 111(4) . . ?
C41H C36H C35H 128(4) . . ?
C37H C36H C35H 121(4) . . ?
C38H C37H C36H 129(4) . . ?
C37H C38H C39H 115(4) . . ?
C37H C38H C42H 127(4) . . ?
C39H C38H C42H 118(4) . . ?
C38H C39H C40H 125(4) . . ?
O6H C40H C39H 132(4) . . ?
O6H C40H C41H 118(4) . . ?
C39H C40H C41H 111(3) . . ?
C36H C41H C40H 129(4) . . ?
C43H C42H C38H 176(4) . . ?
C42H C43H C44H 177(3) . . ?
C45H C44H C49H 117(3) . . ?
C45H C44H C43H 124(3) . . ?
C49H C44H C43H 119(3) . . ?
C46H C45H C44H 123(3) . . ?
C47H C46H C45H 117(4) . . ?
C47H C46H C85H 116(3) . . ?
C45H C46H C85H 126(3) . . ?
C46H C47H C48H 128(4) . . ?
C46H C47H O5H 123(4) . . ?
C48H C47H O5H 109(3) . . ?
C47H C48H C49H 114(3) . . ?
C47H C48H C51H 134(4) . . ?
C49H C48H C51H 110(3) . . ?
C44H C49H C48H 120(3) . . ?
O6H C52H C53H 99(4) . . ?
O6D C52D C53D 101(3) . . ?
O7H C53H C52H 85(4) . . ?
O7H C54H C55H 149(6) . . ?
O8H C55H C54H 111(6) . . ?
N3H C57H C58H 116(3) . . ?
C57H C58H C59H 123(3) . . ?
C60H C59H C58H 116(4) . . ?
C61H C60H C59H 122(3) . . ?
C61H C60H C62H 123(3) . . ?
C59H C60H C62H 115(3) . . ?
C60H C61H N3H 121(3) . . ?
C63H C62H C60H 171(3) . . ?
C62H C63H C64H 176(4) . . ?
C65H C64H C63H 124(3) . . ?
C65H C64H C69H 116(3) . . ?
C63H C64H C69H 120(3) . . ?
C66H C65H C64H 125(3) . . ?
C65H C66H C67H 119(3) . . ?
C65H C66H C70H 123(3) . . ?
C67H C66H C70H 118(3) . . ?
C68H C67H C66H 117(3) . . ?
C69H C68H O10H 119(3) . . ?
C69H C68H C67H 119(3) . . ?
O10H C68H C67H 122(3) . . ?
C68H C69H C64H 124(3) . . ?
C71H C70H C66H 174(4) . . ?
C70H C71H C72H 176(4) . . ?
C73H C72H C71H 122(4) . . ?
C73H C72H C77H 118(4) . . ?
C71H C72H C77H 119(4) . . ?
C72H C73H C74H 126(4) . . ?
C73H C74H C75H 116(4) . . ?
C73H C74H C85H 127(3) . . ?
C75H C74H C85H 117(3) . . ?
C76H C75H O9H 120(4) . . ?
C76H C75H C74H 118(4) . . ?
O9H C75H C74H 121(4) . . ?
C75H C76H C77H 125(4) . . ?
C75H C76H C79H 120(4) . . ?
C77H C76H C79H 115(3) . . ?
C76H C77H C72H 117(4) . . ?
C74H C85H C46H 112(2) . . ?
C74H C85H C18H 111(2) . . ?
C46H C85H C18H 109(2) . . ?
C46I C85I C74I 114(2) . . ?
C46I C85I C18I 111(2) . . ?
C74I C85I C18I 110(2) . . ?
C19I O1I C22I 112(2) . . ?
C1I N1I C5I 121(3) . . ?
C1I N1I Cu10 114(2) . . ?
C5I N1I Cu10 121(2) . . ?
N1I C1I C2I 124(4) . . ?
C12I O2I C24I 139(4) . . ?
C29I N2I C33I 123(3) . . ?
C29I N2I Cu7 112(3) . . ?
C33I N2I Cu7 124(2) . . ?
C1I C2I C3I 121(4) . . ?
C57I N3I C61I 122(3) . . ?
C57I N3I Cu4 112(2) . . ?
C61I N3I Cu4 121(2) . . ?
C4I C3I C2I 115(4) . . ?
C3I C4I C6I 118(4) . . ?
C3I C4I C5I 128(4) . . ?
C6I C4I C5I 114(3) . . ?
C47I O5I C50I 114.7(18) . . ?
N1I C5I C4I 112(3) . . ?
C40I O6I C52I 116(3) . . ?
C7I C6I C4I 172(4) . . ?
C6I C7I C8I 175(3) . . ?
C13I C8I C9I 127(3) . . ?
C13I C8I C7I 118(3) . . ?
C9I C8I C7I 115(3) . . ?
C75I O9I C78I 112.3(18) . . ?
C10I C9I C8I 116(3) . . ?
C68I O10I C80I 119(4) . . ?
C9I C10I C11I 121(3) . . ?
C9I C10I C14I 121(3) . . ?
C11I C10I C14I 118(3) . . ?
C10I C11I C12I 122(3) . . ?
O2I C12I C11I 125(4) . . ?
O2I C12I C13I 118(4) . . ?
C11I C12I C13I 117(3) . . ?
C8I C13I C12I 117(3) . . ?
C15I C14I C10I 166(3) . . ?
C15I C14I Cu2 72.2(19) . . ?
C10I C14I Cu2 121(2) . . ?
C14I C15I C16I 161(3) . . ?
C14I C15I Cu2 72.9(19) . . ?
C16I C15I Cu2 124.2(19) . . ?
C17I C16I C21I 119(3) . . ?
C17I C16I C15I 123(3) . . ?
C21I C16I C15I 118(2) . . ?
C16I C17I C18I 123(3) . . ?
C17I C18I C19I 120(3) . . ?
C17I C18I C85I 123(2) . . ?
C19I C18I C85I 117(2) . . ?
O1I C19I C20I 120(3) . . ?
O1I C19I C18I 121(3) . . ?
C20I C19I C18I 118(3) . . ?
C19I C20I C21I 120(3) . . ?
C19I C20I C23I 119(3) . . ?
C21I C20I C23I 121(2) . . ?
C20I C21I C16I 120(2) . . ?
N2I C29I C30I 126(4) . . ?
C29I C30I C31I 115(3) . . ?
C32I C31I C30I 118(3) . . ?
C31I C32I C33I 121(3) . . ?
C31I C32I C34I 117(3) . . ?
C33I C32I C34I 122(3) . . ?
N2I C33I C32I 118(3) . . ?
C35I C34I C32I 177(3) . . ?
C34I C35I C36I 176(3) . . ?
C41I C36I C37I 118(3) . . ?
C41I C36I C35I 123(3) . . ?
C37I C36I C35I 120(3) . . ?
C38I C37I C36I 122(3) . . ?
C37I C38I C39I 122(3) . . ?
C37I C38I C42I 123(3) . . ?
C39I C38I C42I 114(3) . . ?
C40I C39I C38I 115(3) . . ?
C39I C40I C41I 122(3) . . ?
C39I C40I O6I 123(3) . . ?
C41I C40I O6I 115(3) . . ?
C36I C41I C40I 121(3) . . ?
C43I C42I C38I 167(3) . . ?
C43I C42I Cu3 73.5(18) . . ?
C38I C42I Cu3 119.4(18) . . ?
C42I C43I C44I 165(3) . . ?
C42I C43I Cu3 71.0(17) . . ?
C44I C43I Cu3 123.0(17) . . ?
C45I C44I C49I 122(3) . . ?
C45I C44I C43I 123(2) . . ?
C49I C44I C43I 116(2) . . ?
C44I C45I C46I 120(3) . . ?
C47I C46I C45I 117(3) . . ?
C47I C46I C85I 121(2) . . ?
C45I C46I C85I 121(2) . . ?
O5I C47I C48I 121(3) . . ?
O5I C47I C46I 116(3) . . ?
C48I C47I C46I 123(3) . . ?
C49I C48I C47I 119(3) . . ?
C49I C48I C51I 120(3) . . ?
C47I C48I C51I 121(3) . . ?
C48I C49I C44I 119(3) . . ?
O6I C52I C53I 103(3) . . ?
N3I C57I C58I 121(3) . . ?
C57I C58I C59I 121(3) . . ?
C58I C59I C60I 117(3) . . ?
C59I C60I C61I 120(3) . . ?
C59I C60I C62I 123(3) . . ?
C61I C60I C62I 118(3) . . ?
N3I C61I C60I 119(3) . . ?
C63I C62I C60I 174(4) . . ?
C62I C63I C64I 175(3) . . ?
C65I C64I C69I 122(4) . . ?
C65I C64I C63I 120(3) . . ?
C69I C64I C63I 118(3) . . ?
C64I C65I C66I 119(3) . . ?
C65I C66I C67I 126(3) . . ?
C65I C66I C70I 122(3) . . ?
C67I C66I C70I 111(3) . . ?
C66I C67I C68I 113(3) . . ?
O10I C68I C67I 123(4) . . ?
O10I C68I C69I 116(4) . . ?
C67I C68I C69I 120(3) . . ?
C64I C69I C68I 118(3) . . ?
C71I C70I C66I 169(3) . . ?
C71I C70I Cu1 70.9(18) . . ?
C66I C70I Cu1 119.9(19) . . ?
C70I C71I C72I 159(3) . . ?
C70I C71I Cu1 74.3(18) . . ?
C72I C71I Cu1 126.7(19) . . ?
C73I C72I C77I 118(3) . . ?
C73I C72I C71I 122(3) . . ?
C77I C72I C71I 119(3) . . ?
C74I C73I C72I 123(3) . . ?
C73I C74I C75I 117(3) . . ?
C73I C74I C85I 124(2) . . ?
C75I C74I C85I 119(3) . . ?
O9I C75I C74I 116(3) . . ?
O9I C75I C76I 123(3) . . ?
C74I C75I C76I 121(3) . . ?
C77I C76I C75I 120(3) . . ?
C77I C76I C79I 120(3) . . ?
C75I C76I C79I 119(3) . . ?
C76I C77I C72I 120(3) . . ?
F2_1 B1_1 F3_1 110.9(17) . . ?
F2_1 B1_1 F1_1 108.4(16) . . ?
F3_1 B1_1 F1_1 107.7(16) . . ?
F2_1 B1_1 F4_1 109.5(16) . . ?
F3_1 B1_1 F4_1 109.7(16) . . ?
F1_1 B1_1 F4_1 110.5(16) . . ?
F4_2 B1_2 F2_2 108.9(17) . . ?
F4_2 B1_2 F1_2 110.4(17) . . ?
F2_2 B1_2 F1_2 110.3(17) . . ?
F4_2 B1_2 F3_2 108.4(17) . . ?
F2_2 B1_2 F3_2 110.1(16) . . ?
F1_2 B1_2 F3_2 108.8(16) . . ?
F1_3 B1_3 F3_3 113.0(18) . . ?
F1_3 B1_3 F2_3 109.2(17) . . ?
F3_3 B1_3 F2_3 109.4(17) . . ?
F1_3 B1_3 F4_3 109.7(18) . . ?
F3_3 B1_3 F4_3 108.3(17) . . ?
F2_3 B1_3 F4_3 107.1(17) . . ?
F3_4 B1_4 F1_4 111.0(17) . . ?
F3_4 B1_4 F4_4 108.6(16) . . ?
F1_4 B1_4 F4_4 108.6(16) . . ?
F3_4 B1_4 F2_4 110.1(17) . . ?
F1_4 B1_4 F2_4 108.7(16) . . ?
F4_4 B1_4 F2_4 109.9(16) . . ?
F2_5 B1_5 F4_5 110(2) . . ?
F2_5 B1_5 F3_5 110(2) . . ?
F4_5 B1_5 F3_5 109(2) . . ?
F2_5 B1_5 F1_5 107(2) . . ?
F4_5 B1_5 F1_5 109(2) . . ?
F3_5 B1_5 F1_5 112(3) . . ?
F3_6 B1_6 F2_6 111(2) . . ?
F3_6 B1_6 F4_6 108(2) . . ?
F2_6 B1_6 F4_6 108(2) . . ?
F3_6 B1_6 F1_6 111(2) . . ?
F2_6 B1_6 F1_6 111(2) . . ?
F4_6 B1_6 F1_6 108(2) . . ?
F2_7 B1_7 F4_7 113(3) . . ?
F2_7 B1_7 F3_7 106(2) . . ?
F4_7 B1_7 F3_7 104(3) . . ?
F2_7 B1_7 F1_7 109(2) . . ?
F4_7 B1_7 F1_7 110(3) . . ?
F3_7 B1_7 F1_7 114(3) . . ?
F2_8 B1_8 F1_8 108(2) . . ?
F2_8 B1_8 F4_8 109(2) . . ?
F1_8 B1_8 F4_8 110(2) . . ?
F2_8 B1_8 F3_8 111(2) . . ?
F1_8 B1_8 F3_8 107(2) . . ?
F4_8 B1_8 F3_8 111(3) . . ?
F1_9 B1_9 F3_9 113(3) . . ?
F1_9 B1_9 F2_9 105(3) . . ?
F3_9 B1_9 F2_9 108(3) . . ?
F1_9 B1_9 F4_9 110(3) . . ?
F3_9 B1_9 F4_9 108(2) . . ?
F2_9 B1_9 F4_9 113(3) . . ?
F2_10 B1_10 F3_10 107(2) . . ?
F2_10 B1_10 F4_10 111(3) . . ?
F3_10 B1_10 F4_10 108(2) . . ?
F2_10 B1_10 F1_10 111(3) . . ?
F3_10 B1_10 F1_10 111(2) . . ?
F4_10 B1_10 F1_10 109(2) . . ?
F4_11 B1_11 F3_11 112(3) . . ?
F4_11 B1_11 F2_11 109(3) . . ?
F3_11 B1_11 F2_11 104(3) . . ?
F4_11 B1_11 F1_11 108(2) . . ?
F3_11 B1_11 F1_11 110(3) . . ?
F2_11 B1_11 F1_11 113(3) . . ?

_refine_diff_density_max         0.981
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.178

