# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Compound1
_database_code_depnum_ccdc_archive 'CCDC 1847831'
_audit_update_record             
;
2018-06-07 deposited with the CCDC.
2018-11-05 downloaded from the CCDC.
;
_audit_creation_date             2018-06-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C100 H138 Ag10 N60 O20, 8(N O3)'
_chemical_formula_sum            'C100 H158 Ag10 N70 O60'
_chemical_formula_weight         4379.65
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   25.5741(16)
_cell_length_b                   26.2813(17)
_cell_length_c                   24.8077(18)
_cell_angle_alpha                90
_cell_angle_beta                 110.412(2)
_cell_angle_gamma                90
_cell_volume                     15626.8(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9098
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.51
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.4759
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1140 before and 0.0748 after correction.
The Ratio of minimum to maximum transmission is 0.6394.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fiber
_exptl_crystal_F_000             8792
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2326
_diffrn_reflns_av_unetI/netI     0.1251
_diffrn_reflns_Laue_measured_fraction_full 0.436
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            91658
_diffrn_reflns_point_group_measured_fraction_full 0.436
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         18.928
_diffrn_reflns_theta_min         2.300
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.436
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6513
_reflns_number_total             12330
_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       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker Apex II'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         12330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1623
_refine_ls_R_factor_gt           0.0756
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0996P)²+139.8540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.2160
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,
 H1DC), C1E(H1EA,H1EB,H1EC), C1F(H1FA,H1FB,H1FC), C1G(H1GA,H1GB,H1GC), C1H(H1HA,
 H1HB,H1HC), C1I(H1IA,H1IB,H1IC), C1J(H1JA,H1JB,H1JC), C1K(H1KA,H1KB,H1KC),
 C1M(H1MA,H1MB,H1MC), C1O(H1OA,H1OB,H1OC), C1P(H1PA,H1PB,H1PC), C1R(H1RA,H1RB,
 H1RC), C1S(H1SA,H1SB,H1SC), C1T(H1TA,H1TB,H1TC), C1V(H1VA,H1VB,H1VC), C1Y(H1YA,
 H1YB,H1YC), C1Z(H1ZA,H1ZB,H1ZC)
2.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C2B(H2B), C2C(H2C), C2D(H2D), C2E(H2E), C2F(H2F), C2G(H2G),
 C2H(H2H), C2I(H2I), C2J(H2J), C2K(H2K), C2M(H2M), C2O(H2O), C2P(H2P), C2R(H2R),
  C2S(H2S), C2T(H2T), C2V(H2V), C2Y(H2Y), C2Z(H2Z), C3A(H3A), C3B(H3B),
 C3C(H3C), C3D(H3D), C3E(H3E), C3F(H3F), C3G(H3G), C3H(H3H), C3I(H3I), C3J(H3J),
  C3K(H3K), C3M(H3M), C3O(H3O), C3P(H3P), C3R(H3R), C3S(H3S), C3T(H3T),
 C3V(H3V), C3Y(H3Y), C3Z(H3Z)
2.c X=CH2 refined with riding coordinates:
 N3A(H3AA,H3AB), N3B(H3BA,H3BB), N3C(H3CA,H3CB), N3D(H3DA,H3DB), N3E(H3EA,
 H3EB), N3F(H3FA,H3FB), N3G(H3GA,H3GB), N3H(H3HA,H3HB), N3I(H3IA,H3IB),
 N3K(H3KA,H3KB), N3M(H3MA,H3MB), N3O(H3OA,H3OB), N3P(H3PA,H3PB), N3R(H3RA,H3RB),
  N3S(H3SA,H3SB), N3T(H3TA,H3TB), N3V(H3VA,H3VB), N3Y(H3YA,H3YB), N3Z(H3ZA,H3ZB)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.89405(7) 0.31885(6) 0.15484(7) 0.0360(5) Uani 1 1 d . . . . .
Ag2 Ag 1.01541(7) 0.30856(6) 0.20237(7) 0.0342(5) Uani 1 1 d . . . . .
Ag3 Ag 1.10452(7) 0.32612(6) 0.31139(7) 0.0331(5) Uani 1 1 d . . . . .
Ag4 Ag 1.29019(7) 0.36843(7) 0.54068(7) 0.0407(6) Uani 1 1 d . . . . .
Ag5 Ag 0.69287(7) 0.35441(7) -0.05228(7) 0.0404(6) Uani 1 1 d . . . . .
Ag6 Ag 1.19371(7) 0.34519(7) 0.42727(7) 0.0363(5) Uani 1 1 d . . . . .
Ag7 Ag 0.78970(7) 0.33647(7) 0.05721(7) 0.0366(5) Uani 1 1 d . . . . .
Ag8 Ag 0.59246(7) 0.38431(7) -0.15582(8) 0.0516(6) Uani 1 1 d . . . . .
Ag9 Ag 1.38546(8) 0.39241(8) 0.65460(9) 0.0617(7) Uani 1 1 d . . . . .
Ag10 Ag 0.50694(8) 0.38932(8) -0.27491(10) 0.0800(8) Uani 1 1 d . . . . .
C1A C 0.8731(8) 0.5147(8) 0.0897(9) 0.038(6) Uiso 1 1 d . . . . .
H1AA H 0.8653 0.5515 0.0950 0.057 Uiso 1 1 d GR . . . .
H1AB H 0.8427 0.5043 0.0543 0.057 Uiso 1 1 d GR . . . .
H1AC H 0.9087 0.5152 0.0813 0.057 Uiso 1 1 d GR . . . .
C1B C 0.7519(10) 0.3474(9) 0.2558(10) 0.057(8) Uiso 1 1 d . . . . .
H1BA H 0.7901 0.3475 0.2829 0.085 Uiso 1 1 d GR . . . .
H1BB H 0.7408 0.3115 0.2478 0.085 Uiso 1 1 d GR . . . .
H1BC H 0.7282 0.3629 0.2746 0.085 Uiso 1 1 d GR . . . .
C1C C 1.0576(9) 0.4921(8) 0.4399(9) 0.044(7) Uiso 1 1 d . . . . .
H1CA H 1.0213 0.4848 0.4084 0.065 Uiso 1 1 d GR . . . .
H1CB H 1.0784 0.5134 0.4198 0.065 Uiso 1 1 d GR . . . .
H1CC H 1.0492 0.5168 0.4669 0.065 Uiso 1 1 d GR . . . .
C1D C 1.1552(9) 0.3157(8) 0.1177(9) 0.045(7) Uiso 1 1 d . . . . .
H1DA H 1.1173 0.3147 0.0915 0.068 Uiso 1 1 d GR . . . .
H1DB H 1.1670 0.2818 0.1309 0.068 Uiso 1 1 d GR . . . .
H1DC H 1.1789 0.3289 0.0981 0.068 Uiso 1 1 d GR . . . .
C1E C 1.2253(10) 0.4483(9) 0.7068(10) 0.060(8) Uiso 1 1 d . . . . .
H1EA H 1.1984 0.4716 0.7122 0.090 Uiso 1 1 d GR . . . .
H1EB H 1.2612 0.4545 0.7358 0.090 Uiso 1 1 d GR . . . .
H1EC H 1.2140 0.4139 0.7109 0.090 Uiso 1 1 d GR . . . .
C1F C 1.3715(12) 0.5270(11) 0.4923(12) 0.103(11) Uiso 1 1 d . . . . .
H1FA H 1.4076 0.5154 0.4940 0.154 Uiso 1 1 d GR . . . .
H1FB H 1.3652 0.5608 0.4767 0.154 Uiso 1 1 d GR . . . .
H1FC H 1.3434 0.5045 0.4681 0.154 Uiso 1 1 d GR . . . .
C1G C 1.3431(10) 0.4353(9) 0.3595(10) 0.065(8) Uiso 1 1 d . . . . .
H1GA H 1.3752 0.4336 0.3958 0.097 Uiso 1 1 d GR . . . .
H1GB H 1.3222 0.4663 0.3609 0.097 Uiso 1 1 d GR . . . .
H1GC H 1.3581 0.4402 0.3284 0.097 Uiso 1 1 d GR . . . .
C1H C 0.3909(15) 0.2705(14) -0.1914(15) 0.150(15) Uiso 1 1 d . . . . .
H1HA H 0.3870 0.2373 -0.1738 0.224 Uiso 1 1 d GR . . . .
H1HB H 0.3504 0.2778 -0.2245 0.224 Uiso 1 1 d GR . . . .
H1HC H 0.3799 0.3008 -0.1646 0.224 Uiso 1 1 d GR . . . .
C1I C 0.9006(9) 0.2030(8) 0.3064(9) 0.047(7) Uiso 1 1 d . . . . .
H1IA H 0.8934 0.1705 0.3209 0.070 Uiso 1 1 d GR . . . .
H1IB H 0.8665 0.2146 0.2773 0.070 Uiso 1 1 d GR . . . .
H1IC H 0.9115 0.2273 0.3378 0.070 Uiso 1 1 d GR . . . .
C1J C 0.5191(10) 0.2657(10) -0.4063(11) 0.077(9) Uiso 1 1 d . . . . .
H1JA H 0.5291 0.2314 -0.4119 0.115 Uiso 1 1 d GR . . . .
H1JB H 0.5482 0.2807 -0.3745 0.115 Uiso 1 1 d GR . . . .
H1JC H 0.5143 0.2852 -0.4405 0.115 Uiso 1 1 d GR . . . .
C1K C 1.0323(8) 0.5030(7) 0.2681(8) 0.030(6) Uiso 1 1 d . . . . .
H1KA H 1.0454 0.5359 0.2612 0.046 Uiso 1 1 d GR . . . .
H1KB H 1.0582 0.4885 0.3028 0.046 Uiso 1 1 d GR . . . .
H1KC H 0.9967 0.5070 0.2726 0.046 Uiso 1 1 d GR . . . .
C1M C 0.7634(9) 0.1670(8) -0.0705(10) 0.049(7) Uiso 1 1 d . . . . .
H1MA H 0.7246 0.1767 -0.0960 0.074 Uiso 1 1 d GR . . . .
H1MB H 0.7597 0.1477 -0.0374 0.074 Uiso 1 1 d GR . . . .
H1MC H 0.7751 0.1392 -0.0923 0.074 Uiso 1 1 d GR . . . .
C1O C 1.1008(10) 0.1714(9) 0.4495(10) 0.063(8) Uiso 1 1 d . . . . .
H1OA H 1.1413 0.1684 0.4686 0.094 Uiso 1 1 d GR . . . .
H1OB H 1.0927 0.1466 0.4170 0.094 Uiso 1 1 d GR . . . .
H1OC H 1.0829 0.1610 0.4762 0.094 Uiso 1 1 d GR . . . .
C1P C 1.2651(11) 0.1761(10) 0.4640(11) 0.082(9) Uiso 1 1 d . . . . .
H1PA H 1.2776 0.1489 0.4448 0.123 Uiso 1 1 d GR . . . .
H1PB H 1.2256 0.1824 0.4412 0.123 Uiso 1 1 d GR . . . .
H1PC H 1.2674 0.1639 0.5018 0.123 Uiso 1 1 d GR . . . .
C1R C 0.6689(10) 0.4151(9) -0.3286(10) 0.062(8) Uiso 1 1 d . . . . .
H1RA H 0.6723 0.4451 -0.3503 0.093 Uiso 1 1 d GR . . . .
H1RB H 0.6344 0.3975 -0.3515 0.093 Uiso 1 1 d GR . . . .
H1RC H 0.6992 0.3911 -0.3269 0.093 Uiso 1 1 d GR . . . .
C1S C 0.8571(9) 0.4656(8) -0.0717(10) 0.055(7) Uiso 1 1 d . . . . .
H1SA H 0.8881 0.4533 -0.0379 0.083 Uiso 1 1 d GR . . . .
H1SB H 0.8384 0.4934 -0.0588 0.083 Uiso 1 1 d GR . . . .
H1SC H 0.8745 0.4821 -0.0976 0.083 Uiso 1 1 d GR . . . .
C1T C 0.5996(10) 0.1992(9) -0.0702(11) 0.070(8) Uiso 1 1 d . . . . .
H1TA H 0.5836 0.1745 -0.0515 0.105 Uiso 1 1 d GR . . . .
H1TB H 0.6387 0.2030 -0.0475 0.105 Uiso 1 1 d GR . . . .
H1TC H 0.5962 0.1866 -0.1079 0.105 Uiso 1 1 d GR . . . .
C1V C 0.5288(16) 0.5507(15) -0.1378(17) 0.172(17) Uiso 1 1 d . . . . .
H1VA H 0.5678 0.5510 -0.1116 0.257 Uiso 1 1 d GR . . . .
H1VB H 0.5088 0.5252 -0.1223 0.257 Uiso 1 1 d GR . . . .
H1VC H 0.5127 0.5842 -0.1352 0.257 Uiso 1 1 d GR . . . .
C1Y C 0.5675(11) 0.4687(10) 0.0279(11) 0.081(9) Uiso 1 1 d . . . . .
H1YA H 0.5422 0.4799 -0.0127 0.121 Uiso 1 1 d GR . . . .
H1YB H 0.5931 0.4992 0.0407 0.121 Uiso 1 1 d GR . . . .
H1YC H 0.5428 0.4716 0.0522 0.121 Uiso 1 1 d GR . . . .
C1Z C 0.9922(9) 0.1822(8) 0.0620(10) 0.054(7) Uiso 1 1 d . . . . .
H1ZA H 0.9909 0.1483 0.0470 0.081 Uiso 1 1 d GR . . . .
H1ZB H 1.0278 0.1877 0.0918 0.081 Uiso 1 1 d GR . . . .
H1ZC H 0.9878 0.2065 0.0317 0.081 Uiso 1 1 d GR . . . .
C2A C 0.8786(9) 0.4981(9) 0.1896(10) 0.043(7) Uiso 1 1 d . . . . .
H2A H 0.8766 0.5330 0.1950 0.051 Uiso 1 1 calc R . . . .
C2B C 0.7274(9) 0.4235(9) 0.1964(10) 0.054(7) Uiso 1 1 d . . . . .
H2B H 0.7159 0.4384 0.2244 0.064 Uiso 1 1 calc R . . . .
C2C C 1.0848(8) 0.4326(8) 0.5217(9) 0.036(6) Uiso 1 1 d . . . . .
H2C H 1.0650 0.4524 0.5389 0.043 Uiso 1 1 calc R . . . .
C2D C 1.1756(9) 0.3976(8) 0.1705(10) 0.045(7) Uiso 1 1 d . . . . .
H2D H 1.1861 0.4109 0.1411 0.054 Uiso 1 1 calc R . . . .
C2E C 1.2055(9) 0.4982(8) 0.6193(9) 0.040(7) Uiso 1 1 d . . . . .
H2E H 1.1867 0.5210 0.6347 0.048 Uiso 1 1 calc R . . . .
C2F C 1.3658(10) 0.5667(10) 0.5815(12) 0.066(8) Uiso 1 1 d . . . . .
H2F H 1.3620 0.5986 0.5644 0.079 Uiso 1 1 calc R . . . .
C2G C 1.3074(9) 0.3556(9) 0.3093(10) 0.052(7) Uiso 1 1 d . . . . .
H2G H 1.3281 0.3628 0.2861 0.062 Uiso 1 1 calc R . . . .
C2H C 0.4678(12) 0.2237(11) -0.2070(12) 0.079(9) Uiso 1 1 d . . . . .
H2H H 0.4594 0.1945 -0.1904 0.095 Uiso 1 1 calc R . . . .
C2I C 0.9663(9) 0.1524(9) 0.2753(9) 0.046(7) Uiso 1 1 d . . . . .
H2I H 0.9530 0.1235 0.2880 0.055 Uiso 1 1 calc R . . . .
C2J C 1.4372(10) 0.2255(10) 0.6066(10) 0.058(8) Uiso 1 1 d . . . . .
H2J H 1.4496 0.1945 0.5976 0.070 Uiso 1 1 calc R . . . .
C2K C 1.0253(8) 0.4896(8) 0.1667(9) 0.035(6) Uiso 1 1 d . . . . .
H2K H 1.0254 0.5247 0.1622 0.041 Uiso 1 1 calc R . . . .
C2M C 0.8423(9) 0.2224(8) -0.0689(9) 0.039(6) Uiso 1 1 d . . . . .
H2M H 0.8526 0.1989 -0.0914 0.047 Uiso 1 1 calc R . . . .
C2O C 1.0408(9) 0.2418(9) 0.4516(10) 0.050(7) Uiso 1 1 d . . . . .
H2O H 1.0312 0.2248 0.4797 0.061 Uiso 1 1 calc R . . . .
C2P C 1.3419(9) 0.2234(9) 0.4516(10) 0.050(7) Uiso 1 1 d . . . . .
H2P H 1.3494 0.1949 0.4334 0.060 Uiso 1 1 calc R . . . .
C2R C 0.7032(9) 0.4731(8) -0.2485(9) 0.038(6) Uiso 1 1 d . . . . .
H2R H 0.7234 0.4893 -0.2682 0.046 Uiso 1 1 calc R . . . .
C2S C 0.8206(9) 0.4010(8) -0.1477(10) 0.047(7) Uiso 1 1 d . . . . .
H2S H 0.8456 0.4122 -0.1648 0.056 Uiso 1 1 calc R . . . .
C2T C 0.5321(9) 0.2558(9) -0.0524(10) 0.051(7) Uiso 1 1 d . . . . .
H2T H 0.5232 0.2294 -0.0322 0.061 Uiso 1 1 calc R . . . .
C2V C 0.5299(14) 0.5697(15) -0.2346(17) 0.129(13) Uiso 1 1 d . . . . .
H2V H 0.5352 0.6035 -0.2228 0.155 Uiso 1 1 calc R . . . .
C2Y C 0.5928(8) 0.3862(8) 0.0767(9) 0.038(6) Uiso 1 1 d . . . . .
H2Y H 0.5739 0.3955 0.1012 0.045 Uiso 1 1 calc R . . . .
C2Z C 0.9157(9) 0.1499(8) 0.0902(9) 0.041(7) Uiso 1 1 d . . . . .
H2Z H 0.9227 0.1175 0.0792 0.049 Uiso 1 1 calc R . . . .
C3A C 0.8814(7) 0.4661(7) 0.2328(9) 0.025(6) Uiso 1 1 d . . . . .
H3A H 0.8774 0.4784 0.2663 0.030 Uiso 1 1 calc R . . . .
C3B C 0.7246(8) 0.4502(8) 0.1489(9) 0.039(6) Uiso 1 1 d . . . . .
H3B H 0.7104 0.4832 0.1434 0.047 Uiso 1 1 calc R . . . .
C3C C 1.1099(8) 0.3923(8) 0.5485(10) 0.039(6) Uiso 1 1 d . . . . .
H3C H 1.1080 0.3836 0.5841 0.046 Uiso 1 1 calc R . . . .
C3D C 1.1766(8) 0.4270(8) 0.2136(8) 0.026(6) Uiso 1 1 d . . . . .
H3D H 1.1889 0.4605 0.2154 0.032 Uiso 1 1 calc R . . . .
C3E C 1.2090(9) 0.5084(8) 0.5692(10) 0.041(7) Uiso 1 1 d . . . . .
H3E H 1.1967 0.5395 0.5513 0.049 Uiso 1 1 calc R . . . .
C3F C 1.3677(11) 0.5630(11) 0.6346(12) 0.076(9) Uiso 1 1 d . . . . .
H3F H 1.3667 0.5919 0.6558 0.091 Uiso 1 1 calc R . . . .
C3G C 1.2783(8) 0.3130(8) 0.2993(9) 0.041(7) Uiso 1 1 d . . . . .
H3G H 1.2775 0.2912 0.2695 0.050 Uiso 1 1 calc R . . . .
C3H C 0.5115(12) 0.2214(11) -0.2263(12) 0.085(10) Uiso 1 1 d . . . . .
H3H H 0.5307 0.1916 -0.2277 0.102 Uiso 1 1 calc R . . . .
C3I C 1.0050(9) 0.1472(8) 0.2520(9) 0.038(6) Uiso 1 1 d . . . . .
H3I H 1.0188 0.1155 0.2470 0.046 Uiso 1 1 calc R . . . .
C3J C 1.3901(10) 0.2261(10) 0.6187(10) 0.061(8) Uiso 1 1 d . . . . .
H3J H 1.3697 0.1965 0.6167 0.073 Uiso 1 1 calc R . . . .
C3K C 1.0229(8) 0.4599(8) 0.1227(9) 0.033(6) Uiso 1 1 d . . . . .
H3K H 1.0242 0.4738 0.0887 0.039 Uiso 1 1 calc R . . . .
C3M C 0.8713(8) 0.2652(7) -0.0537(9) 0.031(6) Uiso 1 1 d . . . . .
H3M H 0.9007 0.2725 -0.0662 0.037 Uiso 1 1 calc R . . . .
C3O C 1.0182(8) 0.2876(8) 0.4314(9) 0.034(6) Uiso 1 1 d . . . . .
H3O H 0.9920 0.3019 0.4450 0.041 Uiso 1 1 calc R . . . .
C3P C 1.3737(10) 0.2629(8) 0.4572(10) 0.048(7) Uiso 1 1 d . . . . .
H3P H 1.4031 0.2627 0.4433 0.057 Uiso 1 1 calc R . . . .
C3R C 0.7061(9) 0.4902(8) -0.1982(10) 0.044(7) Uiso 1 1 d . . . . .
H3R H 0.7305 0.5165 -0.1808 0.052 Uiso 1 1 calc R . . . .
C3S C 0.7869(9) 0.3631(8) -0.1714(10) 0.046(7) Uiso 1 1 d . . . . .
H3S H 0.7879 0.3471 -0.2044 0.055 Uiso 1 1 calc R . . . .
C3T C 0.5055(9) 0.2989(8) -0.0567(10) 0.047(7) Uiso 1 1 d . . . . .
H3T H 0.4794 0.3036 -0.0389 0.057 Uiso 1 1 calc R . . . .
C3V C 0.5284(12) 0.5592(12) -0.2854(14) 0.096(11) Uiso 1 1 d . . . . .
H3V H 0.5335 0.5841 -0.3098 0.116 Uiso 1 1 calc R . . . .
C3Y C 0.6181(8) 0.3423(8) 0.0837(9) 0.035(6) Uiso 1 1 d . . . . .
H3Y H 0.6177 0.3206 0.1133 0.042 Uiso 1 1 calc R . . . .
C3Z C 0.8746(9) 0.1551(8) 0.1104(9) 0.042(7) Uiso 1 1 d . . . . .
H3Z H 0.8526 0.1277 0.1131 0.050 Uiso 1 1 calc R . . . .
C4A C 0.8903(8) 0.4147(7) 0.2273(8) 0.020(5) Uiso 1 1 d . . . . .
C4B C 0.7439(9) 0.4269(8) 0.1074(10) 0.037(6) Uiso 1 1 d . . . . .
C4D C 1.1584(8) 0.4068(8) 0.2580(9) 0.028(6) Uiso 1 1 d . . . . .
C4E C 1.2322(8) 0.4707(8) 0.5420(10) 0.034(6) Uiso 1 1 d . . . . .
C4F C 1.3713(10) 0.5150(10) 0.6586(12) 0.059(8) Uiso 1 1 d . . . . .
C4G C 1.2473(8) 0.3018(8) 0.3379(9) 0.030(6) Uiso 1 1 d . . . . .
C4H C 0.5244(10) 0.2705(9) -0.2443(10) 0.049(7) Uiso 1 1 d . . . . .
C4I C 1.0248(8) 0.1937(8) 0.2348(9) 0.027(6) Uiso 1 1 d . . . . .
C4J C 1.3718(10) 0.2733(9) 0.6347(10) 0.049(7) Uiso 1 1 d . . . . .
C4K C 1.0184(8) 0.4072(8) 0.1283(9) 0.034(6) Uiso 1 1 d . . . . .
C4M C 0.8557(8) 0.3000(8) -0.0170(9) 0.030(6) Uiso 1 1 d . . . . .
C4O C 1.0338(9) 0.3133(8) 0.3908(9) 0.034(6) Uiso 1 1 d . . . . .
C4P C 1.3623(9) 0.3070(8) 0.4853(9) 0.036(6) Uiso 1 1 d . . . . .
C4R C 0.6719(9) 0.4688(8) -0.1706(10) 0.043(7) Uiso 1 1 d . . . . .
C4S C 0.7484(9) 0.3477(9) -0.1441(10) 0.045(7) Uiso 1 1 d . . . . .
C4T C 0.5182(9) 0.3385(8) -0.0897(9) 0.039(7) Uiso 1 1 d . . . . .
C4V C 0.5188(11) 0.5097(11) -0.3020(13) 0.070(9) Uiso 1 1 d . . . . .
C4Y C 0.6453(9) 0.3282(8) 0.0471(10) 0.039(7) Uiso 1 1 d . . . . .
C4Z C 0.8658(9) 0.2056(8) 0.1282(9) 0.039(6) Uiso 1 1 d . . . . .
C5A C 0.8860(7) 0.4297(7) 0.1315(8) 0.014(5) Uiso 1 1 d . . . . .
C5B C 0.7664(8) 0.3528(8) 0.1630(9) 0.030(6) Uiso 1 1 d . . . . .
C5D C 1.1391(8) 0.3300(8) 0.2108(9) 0.024(6) Uiso 1 1 d . . . . .
C5E C 1.2552(9) 0.4190(9) 0.6292(10) 0.041(7) Uiso 1 1 d . . . . .
C5F C 1.3738(9) 0.4778(9) 0.5738(10) 0.042(7) Uiso 1 1 d . . . . .
C5G C 1.2772(9) 0.3820(8) 0.3839(9) 0.034(6) Uiso 1 1 d . . . . .
C5H C 0.4479(13) 0.3112(13) -0.2279(13) 0.090(10) Uiso 1 1 d . . . . .
C5I C 0.9631(8) 0.2416(8) 0.2615(8) 0.022(6) Uiso 1 1 d . . . . .
C5J C 0.4535(10) 0.3116(10) -0.3778(10) 0.050(7) Uiso 1 1 d . . . . .
C5K C 1.0254(8) 0.4184(8) 0.2235(9) 0.032(6) Uiso 1 1 d . . . . .
C5M C 0.7837(10) 0.2448(9) -0.0171(10) 0.045(7) Uiso 1 1 d . . . . .
C5O C 1.0964(9) 0.2461(9) 0.3882(10) 0.041(7) Uiso 1 1 d . . . . .
C5P C 1.2841(10) 0.2667(9) 0.4947(10) 0.042(7) Uiso 1 1 d . . . . .
C5R C 0.6392(9) 0.4106(8) -0.2431(10) 0.033(6) Uiso 1 1 d . . . . .
C5S C 0.7845(8) 0.4060(8) -0.0719(9) 0.029(6) Uiso 1 1 d . . . . .
C5T C 0.5867(9) 0.2862(8) -0.1041(9) 0.038(6) Uiso 1 1 d . . . . .
C5V C 0.5184(11) 0.4854(11) -0.2096(13) 0.066(8) Uiso 1 1 d . . . . .
C5Y C 0.6220(8) 0.4051(8) -0.0040(9) 0.027(6) Uiso 1 1 d . . . . .
C5Z C 0.9409(8) 0.2354(8) 0.1021(9) 0.027(6) Uiso 1 1 d . . . . .
C12 C 1.1164(8) 0.4173(8) 0.4451(9) 0.028(6) Uiso 1 1 d . . . . .
C84 C 1.1399(8) 0.3620(8) 0.5231(9) 0.030(6) Uiso 1 1 d . . . . .
N1A N 0.8896(6) 0.3965(6) 0.1753(7) 0.025(5) Uiso 1 1 d . . . . .
N1B N 0.7613(6) 0.3802(6) 0.1152(7) 0.025(5) Uiso 1 1 d . . . . .
N1C N 1.1438(7) 0.3748(6) 0.4724(7) 0.034(5) Uiso 1 1 d . . . . .
N1D N 1.1425(7) 0.3597(6) 0.2548(7) 0.034(5) Uiso 1 1 d . . . . .
N1E N 1.2534(7) 0.4295(6) 0.5748(7) 0.030(5) Uiso 1 1 d . . . . .
N1F N 1.3774(7) 0.4736(7) 0.6292(8) 0.048(6) Uiso 1 1 d . . . . .
N1G N 1.2462(6) 0.3378(6) 0.3764(7) 0.028(5) Uiso 1 1 d . . . . .
N1H N 0.4952(8) 0.3103(8) -0.2458(9) 0.063(6) Uiso 1 1 d . . . . .
N1I N 1.0037(6) 0.2367(6) 0.2405(6) 0.017(4) Uiso 1 1 d . . . . .
N1J N 1.4034(8) 0.3146(7) 0.6355(8) 0.053(6) Uiso 1 1 d . . . . .
N1K N 1.0206(7) 0.3877(6) 0.1782(8) 0.035(5) Uiso 1 1 d . . . . .
N1M N 0.8138(6) 0.2881(6) 0.0025(6) 0.021(4) Uiso 1 1 d . . . . .
N1N N 0.6936(14) 0.2202(12) 0.1834(15) 0.117(10) Uiso 1 1 d . . . . .
N1O N 1.0712(7) 0.2904(6) 0.3710(7) 0.033(5) Uiso 1 1 d . . . . .
N1P N 1.3194(7) 0.3047(6) 0.5026(7) 0.035(5) Uiso 1 1 d . . . . .
N1R N 0.6413(6) 0.4275(6) -0.1942(7) 0.029(5) Uiso 1 1 d . . . . .
N1S N 0.7495(8) 0.3684(7) -0.0972(8) 0.050(6) Uiso 1 1 d . . . . .
N1T N 0.5590(7) 0.3310(6) -0.1109(7) 0.032(5) Uiso 1 1 d . . . . .
N1V N 0.5153(7) 0.4719(7) -0.2652(9) 0.051(6) Uiso 1 1 d . . . . .
N1Y N 0.6468(7) 0.3603(6) 0.0046(7) 0.035(5) Uiso 1 1 d . . . . .
N1Z N 0.8975(7) 0.2420(6) 0.1219(7) 0.027(5) Uiso 1 1 d . . . . .
N2A N 0.8785(7) 0.4803(6) 0.1383(7) 0.035(5) Uiso 1 1 d . . . . .
N2B N 0.7473(7) 0.3743(6) 0.2034(7) 0.032(5) Uiso 1 1 d . . . . .
N2C N 1.0860(7) 0.4474(6) 0.4701(7) 0.036(5) Uiso 1 1 d . . . . .
N2D N 1.1596(7) 0.3489(6) 0.1682(7) 0.036(5) Uiso 1 1 d . . . . .
N2E N 1.2283(7) 0.4553(7) 0.6505(7) 0.038(5) Uiso 1 1 d . . . . .
N2F N 1.3692(8) 0.5247(8) 0.5507(9) 0.066(7) Uiso 1 1 d . . . . .
N2G N 1.3093(7) 0.3894(6) 0.3507(8) 0.039(5) Uiso 1 1 d . . . . .
N2H N 0.4381(9) 0.2623(9) -0.2098(9) 0.074(7) Uiso 1 1 d . . . . .
N2I N 0.9450(6) 0.1982(6) 0.2815(7) 0.030(5) Uiso 1 1 d . . . . .
N2J N 0.4657(8) 0.2647(8) -0.3933(8) 0.056(6) Uiso 1 1 d . . . . .
N2K N 1.0275(7) 0.4701(6) 0.2185(7) 0.034(5) Uiso 1 1 d . . . . .
N2M N 0.7972(7) 0.2119(6) -0.0522(7) 0.036(5) Uiso 1 1 d . . . . .
N2N N 0.4165(10) 0.3894(8) 0.0009(11) 0.070(7) Uiso 1 1 d . . . . .
N2O N 1.0779(7) 0.2216(7) 0.4294(8) 0.041(5) Uiso 1 1 d . . . . .
N2P N 1.2989(8) 0.2213(7) 0.4704(8) 0.047(6) Uiso 1 1 d . . . . .
N2R N 0.6712(7) 0.4318(6) -0.2727(7) 0.038(5) Uiso 1 1 d . . . . .
N2S N 0.8201(7) 0.4243(6) -0.0990(7) 0.036(5) Uiso 1 1 d . . . . .
N2T N 0.5715(8) 0.2472(7) -0.0755(8) 0.047(6) Uiso 1 1 d . . . . .
N2V N 0.5246(10) 0.5355(11) -0.1975(12) 0.100(9) Uiso 1 1 d . . . . .
N2Y N 0.5936(8) 0.4190(7) 0.0336(8) 0.051(6) Uiso 1 1 d . . . . .
N2Z N 0.9482(7) 0.1883(7) 0.0843(7) 0.037(5) Uiso 1 1 d . . . . .
N3A N 0.8942(7) 0.3832(7) 0.2692(8) 0.047(5) Uiso 1 1 d . . . . .
H3AA H 0.8964 0.3510 0.2642 0.056 Uiso 1 1 calc R . . . .
H3AB H 0.8946 0.3946 0.3018 0.056 Uiso 1 1 calc R . . . .
N3B N 0.7416(7) 0.4529(7) 0.0613(7) 0.046(5) Uiso 1 1 d . . . . .
H3BA H 0.7518 0.4390 0.0352 0.055 Uiso 1 1 calc R . . . .
H3BB H 0.7299 0.4838 0.0572 0.055 Uiso 1 1 calc R . . . .
N3C N 1.1687(6) 0.3213(6) 0.5494(7) 0.037(5) Uiso 1 1 d . . . . .
H3CA H 1.1886 0.3046 0.5337 0.044 Uiso 1 1 calc R . . . .
H3CB H 1.1674 0.3117 0.5820 0.044 Uiso 1 1 calc R . . . .
N3D N 1.1603(6) 0.4355(6) 0.3021(7) 0.035(5) Uiso 1 1 d . . . . .
H3DA H 1.1509 0.4231 0.3294 0.041 Uiso 1 1 calc R . . . .
H3DB H 1.1710 0.4667 0.3035 0.041 Uiso 1 1 calc R . . . .
N3E N 1.2367(7) 0.4775(7) 0.4921(8) 0.048(6) Uiso 1 1 d . . . . .
H3EA H 1.2536 0.4553 0.4787 0.057 Uiso 1 1 calc R . . . .
H3EB H 1.2227 0.5043 0.4724 0.057 Uiso 1 1 calc R . . . .
N3F N 1.3727(8) 0.5085(8) 0.7120(9) 0.082(7) Uiso 1 1 d . . . . .
H3FA H 1.3774 0.4786 0.7269 0.098 Uiso 1 1 calc R . . . .
H3FB H 1.3689 0.5342 0.7317 0.098 Uiso 1 1 calc R . . . .
N3G N 1.2186(6) 0.2611(6) 0.3337(7) 0.039(5) Uiso 1 1 d . . . . .
H3GA H 1.1988 0.2569 0.3552 0.047 Uiso 1 1 calc R . . . .
H3GB H 1.2190 0.2380 0.3094 0.047 Uiso 1 1 calc R . . . .
N3H N 0.5678(7) 0.2695(6) -0.2588(7) 0.042(5) Uiso 1 1 d . . . . .
H3HA H 0.5790 0.2969 -0.2705 0.051 Uiso 1 1 calc R . . . .
H3HB H 0.5858 0.2416 -0.2568 0.051 Uiso 1 1 calc R . . . .
N3I N 1.0654(7) 0.1893(6) 0.2129(7) 0.041(5) Uiso 1 1 d . . . . .
H3IA H 1.0784 0.2160 0.2019 0.049 Uiso 1 1 calc R . . . .
H3IB H 1.0786 0.1598 0.2097 0.049 Uiso 1 1 calc R . . . .
N3J N 1.3257(8) 0.2763(7) 0.6469(8) 0.059(6) Uiso 1 1 d . . . . .
N3K N 1.0148(6) 0.3753(6) 0.0871(7) 0.035(5) Uiso 1 1 d . . . . .
H3KA H 1.0140 0.3431 0.0930 0.042 Uiso 1 1 calc R . . . .
H3KB H 1.0132 0.3864 0.0540 0.042 Uiso 1 1 calc R . . . .
N3M N 0.8851(7) 0.3407(6) -0.0014(7) 0.043(5) Uiso 1 1 d . . . . .
H3MA H 0.8785 0.3615 0.0223 0.051 Uiso 1 1 calc R . . . .
H3MB H 0.9113 0.3472 -0.0146 0.051 Uiso 1 1 calc R . . . .
N3N N 0.4006(10) 0.8624(10) 0.2769(11) 0.078(7) Uiso 1 1 d . . . . .
N3O N 1.0130(6) 0.3579(6) 0.3704(7) 0.037(5) Uiso 1 1 d . . . . .
H3OA H 1.0231 0.3726 0.3446 0.044 Uiso 1 1 calc R . . . .
H3OB H 0.9894 0.3725 0.3829 0.044 Uiso 1 1 calc R . . . .
N3P N 1.3919(7) 0.3467(7) 0.4937(7) 0.050(6) Uiso 1 1 d . . . . .
H3PA H 1.3840 0.3724 0.5109 0.061 Uiso 1 1 calc R . . . .
H3PB H 1.4200 0.3480 0.4823 0.061 Uiso 1 1 calc R . . . .
N3R N 0.6725(7) 0.4834(7) -0.1209(8) 0.052(6) Uiso 1 1 d . . . . .
H3RA H 0.6537 0.4669 -0.1038 0.063 Uiso 1 1 calc R . . . .
H3RB H 0.6916 0.5097 -0.1048 0.063 Uiso 1 1 calc R . . . .
N3S N 0.7138(7) 0.3089(6) -0.1684(7) 0.044(5) Uiso 1 1 d . . . . .
H3SA H 0.6914 0.2974 -0.1523 0.053 Uiso 1 1 calc R . . . .
H3SB H 0.7140 0.2958 -0.2000 0.053 Uiso 1 1 calc R . . . .
N3T N 0.4917(7) 0.3817(7) -0.0980(7) 0.049(6) Uiso 1 1 d . . . . .
H3TA H 0.5005 0.4055 -0.1171 0.058 Uiso 1 1 calc R . . . .
H3TB H 0.4655 0.3866 -0.0843 0.058 Uiso 1 1 calc R . . . .
N3V N 0.5150(10) 0.4915(10) -0.3531(11) 0.115(9) Uiso 1 1 d . . . . .
H3VA H 0.5186 0.5116 -0.3789 0.138 Uiso 1 1 calc R . . . .
H3VB H 0.5089 0.4596 -0.3604 0.138 Uiso 1 1 calc R . . . .
N3Y N 0.6700(6) 0.2843(6) 0.0493(7) 0.037(5) Uiso 1 1 d . . . . .
H3YA H 0.6859 0.2773 0.0248 0.044 Uiso 1 1 calc R . . . .
H3YB H 0.6704 0.2624 0.0753 0.044 Uiso 1 1 calc R . . . .
N3Z N 0.8259(7) 0.2119(6) 0.1500(7) 0.037(5) Uiso 1 1 d . . . . .
H3ZA H 0.8197 0.2416 0.1611 0.045 Uiso 1 1 calc R . . . .
H3ZB H 0.8062 0.1863 0.1532 0.045 Uiso 1 1 calc R . . . .
N4N N 0.0955(8) 0.8975(7) 0.0738(9) 0.048(6) Uiso 1 1 d . . . . .
N5N N 0.1678(8) 0.5645(8) 0.2785(9) 0.048(6) Uiso 1 1 d . . . . .
N6N N 0.0182(8) 0.6037(8) 0.0595(10) 0.062(6) Uiso 1 1 d . . . . .
N7N N 0.2012(9) 0.1944(8) 0.2025(9) 0.061(6) Uiso 1 1 d . . . . .
N8N N 0.0691(9) 0.0614(8) 0.1609(9) 0.059(6) Uiso 1 1 d . . . . .
O1A O 0.8870(5) 0.4133(5) 0.0853(6) 0.037(4) Uiso 1 1 d . . . . .
O1B O 0.7860(6) 0.3095(5) 0.1723(6) 0.040(4) Uiso 1 1 d . . . . .
O1C O 1.1176(5) 0.4295(5) 0.3964(6) 0.031(4) Uiso 1 1 d . . . . .
O1D O 1.1207(5) 0.2861(5) 0.2045(6) 0.034(4) Uiso 1 1 d . . . . .
O1E O 1.2776(6) 0.3835(6) 0.6567(6) 0.049(4) Uiso 1 1 d . . . . .
O1F O 1.3782(6) 0.4395(6) 0.5481(6) 0.052(5) Uiso 1 1 d . . . . .
O1G O 1.2781(6) 0.4140(5) 0.4212(6) 0.043(4) Uiso 1 1 d . . . . .
O1H O 0.4210(8) 0.3505(8) -0.2349(9) 0.099(7) Uiso 1 1 d . . . . .
O1I O 0.9413(5) 0.2829(5) 0.2650(6) 0.032(4) Uiso 1 1 d . . . . .
O1J O 0.4796(7) 0.3499(6) -0.3741(7) 0.063(5) Uiso 1 1 d . . . . .
O1K O 1.0243(5) 0.4014(4) 0.2701(5) 0.022(4) Uiso 1 1 d . . . . .
O1M O 0.7444(6) 0.2351(5) -0.0001(6) 0.040(4) Uiso 1 1 d . . . . .
O1N O 0.7376(10) 0.2025(9) 0.2136(11) 0.131(9) Uiso 1 1 d . . . . .
O1O O 1.1295(6) 0.2257(5) 0.3725(6) 0.047(4) Uiso 1 1 d . . . . .
O1P O 1.2410(6) 0.2625(5) 0.5051(6) 0.044(4) Uiso 1 1 d . . . . .
O1R O 0.6087(6) 0.3739(6) -0.2706(6) 0.049(4) Uiso 1 1 d . . . . .
O1S O 0.7835(6) 0.4264(5) -0.0281(6) 0.046(4) Uiso 1 1 d . . . . .
O1T O 0.6257(6) 0.2788(5) -0.1217(6) 0.051(5) Uiso 1 1 d . . . . .
O1V O 0.5134(8) 0.4560(8) -0.1767(9) 0.096(7) Uiso 1 1 d . . . . .
O1Y O 0.6197(6) 0.4351(5) -0.0418(6) 0.044(4) Uiso 1 1 d . . . . .
O1Z O 0.9692(6) 0.2728(5) 0.0983(6) 0.041(4) Uiso 1 1 d . . . . .
O2N O 0.6661(8) 0.2445(8) 0.2021(9) 0.095(7) Uiso 1 1 d . . . . .
O3N O 0.6771(10) 0.2083(9) 0.1331(12) 0.132(9) Uiso 1 1 d . . . . .
O4N O 0.4671(8) 0.3734(7) 0.0285(8) 0.083(6) Uiso 1 1 d . . . . .
O5N O 0.3854(9) 0.3921(7) 0.0286(9) 0.105(7) Uiso 1 1 d . . . . .
O6N O 0.4043(8) 0.3959(7) -0.0517(9) 0.088(6) Uiso 1 1 d . . . . .
O7N O 0.4412(8) 0.8412(7) 0.3155(9) 0.091(6) Uiso 1 1 d . . . . .
O8N O 0.3892(8) 0.9065(8) 0.2879(8) 0.089(6) Uiso 1 1 d . . . . .
O9N O 0.3813(9) 0.8420(8) 0.2305(10) 0.104(7) Uiso 1 1 d . . . . .
O10N O 0.1275(6) 0.8881(6) 0.1241(7) 0.057(5) Uiso 1 1 d . . . . .
O11N O 0.1159(7) 0.8994(6) 0.0351(7) 0.065(5) Uiso 1 1 d . . . . .
O12N O 0.0446(7) 0.9030(6) 0.0611(7) 0.067(5) Uiso 1 1 d . . . . .
O13N O 0.2030(6) 0.5363(5) 0.3158(6) 0.043(4) Uiso 1 1 d . . . . .
O14N O 0.1708(6) 0.6116(6) 0.2866(7) 0.063(5) Uiso 1 1 d . . . . .
O15N O 0.1339(6) 0.5469(6) 0.2351(7) 0.054(5) Uiso 1 1 d . . . . .
O16N O 0.0354(8) 0.5937(7) 0.1112(9) 0.087(6) Uiso 1 1 d . . . . .
O17N O -0.0051(7) 0.5704(7) 0.0251(8) 0.081(6) Uiso 1 1 d . . . . .
O18N O 0.0261(6) 0.6472(6) 0.0440(6) 0.049(4) Uiso 1 1 d . . . . .
O19N O 0.2346(7) 0.2221(6) 0.1940(7) 0.058(5) Uiso 1 1 d . . . . .
O20N O 0.2059(6) 0.1798(6) 0.2532(7) 0.061(5) Uiso 1 1 d . . . . .
O21N O 0.1595(6) 0.1776(6) 0.1618(7) 0.054(5) Uiso 1 1 d . . . . .
O22N O 0.0949(6) 0.0796(6) 0.2091(7) 0.058(5) Uiso 1 1 d . . . . .
O23N O 0.0242(7) 0.0811(6) 0.1315(7) 0.072(5) Uiso 1 1 d . . . . .
O24N O 0.0846(6) 0.0221(6) 0.1417(6) 0.051(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 2.923(2) . ?
Ag1 Ag7 2.948(2) . ?
Ag1 N1A 2.116(15) . ?
Ag1 N1Z 2.191(16) . ?
Ag2 Ag3 2.902(2) . ?
Ag2 N1I 2.180(14) . ?
Ag2 N1K 2.181(16) . ?
Ag3 Ag6 3.024(2) . ?
Ag3 N1D 2.154(17) . ?
Ag3 N1O 2.163(16) . ?
Ag4 Ag6 3.088(2) . ?
Ag4 Ag9 3.085(3) . ?
Ag4 N1E 2.174(16) . ?
Ag4 N1P 2.180(17) . ?
Ag5 Ag7 3.007(2) . ?
Ag5 Ag8 3.034(2) . ?
Ag5 N1S 2.145(18) . ?
Ag5 N1Y 2.136(16) . ?
Ag6 N1C 2.118(16) . ?
Ag6 N1G 2.147(16) . ?
Ag7 N1B 2.155(16) . ?
Ag7 N1M 2.102(15) . ?
Ag8 Ag10 3.004(3) . ?
Ag8 N1R 2.142(16) . ?
Ag8 N1T 2.144(16) . ?
Ag9 Ag10 2.988(3) 1_656 ?
Ag9 N1F 2.214(18) . ?
Ag9 N1J 2.185(19) . ?
Ag10 Ag9 2.988(3) 1_454 ?
Ag10 N1H 2.25(2) . ?
Ag10 N1V 2.185(18) . ?
Ag10 O1J 2.533(16) . ?
Ag10 O1R 2.600(14) . ?
C1A N2A 1.47(2) . ?
C1B N2B 1.45(2) . ?
C1C N2C 1.45(2) . ?
C1D N2D 1.50(2) . ?
C1E N2E 1.44(2) . ?
C1F N2F 1.47(3) . ?
C1G N2G 1.45(2) . ?
C1H N2H 1.45(4) . ?
C1I N2I 1.48(2) . ?
C1J N2J 1.51(3) . ?
C1K N2K 1.47(2) . ?
C1M N2M 1.44(2) . ?
C1O N2O 1.46(2) . ?
C1P N2P 1.45(3) . ?
C1R N2R 1.44(2) . ?
C1S N2S 1.44(2) . ?
C1T N2T 1.44(3) . ?
C1V N2V 1.50(4) . ?
C1Y N2Y 1.45(3) . ?
C1Z N2Z 1.43(2) . ?
C2A C3A 1.34(3) . ?
C2A N2A 1.36(2) . ?
C2B C3B 1.35(3) . ?
C2B N2B 1.38(2) . ?
C2C C3C 1.30(2) . ?
C2C N2C 1.35(2) . ?
C2D C3D 1.31(3) . ?
C2D N2D 1.34(2) . ?
C2E C3E 1.31(3) . ?
C2E N2E 1.38(2) . ?
C2F C3F 1.30(3) . ?
C2F N2F 1.36(3) . ?
C2G C3G 1.32(3) . ?
C2G N2G 1.35(2) . ?
C2H C3H 1.36(3) . ?
C2H N2H 1.25(3) . ?
C2I C3I 1.32(3) . ?
C2I N2I 1.35(2) . ?
C2J C3J 1.34(3) . ?
C2J N2J 1.26(3) 1_656 ?
C2K C3K 1.33(2) . ?
C2K N2K 1.37(2) . ?
C2M C3M 1.33(2) . ?
C2M N2M 1.38(2) . ?
C2O C3O 1.35(3) . ?
C2O N2O 1.36(2) . ?
C2P C3P 1.30(3) . ?
C2P N2P 1.34(2) . ?
C2R C3R 1.30(3) . ?
C2R N2R 1.37(2) . ?
C2S C3S 1.31(3) . ?
C2S N2S 1.36(2) . ?
C2T C3T 1.31(3) . ?
C2T N2T 1.34(2) . ?
C2V C3V 1.28(4) . ?
C2V N2V 1.33(4) . ?
C2Y C3Y 1.31(2) . ?
C2Y N2Y 1.38(2) . ?
C2Z C3Z 1.32(3) . ?
C2Z N2Z 1.35(2) . ?
C3A C4A 1.38(2) . ?
C3B C4B 1.43(3) . ?
C3C C84 1.40(3) . ?
C3D C4D 1.44(2) . ?
C3E C4E 1.44(3) . ?
C3F C4F 1.38(3) . ?
C3G C4G 1.47(3) . ?
C3H C4H 1.44(3) . ?
C3I C4I 1.44(3) . ?
C3J C4J 1.43(3) . ?
C3K C4K 1.40(3) . ?
C3M C4M 1.44(3) . ?
C3O C4O 1.38(3) . ?
C3P C4P 1.43(3) . ?
C3R C4R 1.40(3) . ?
C3S C4S 1.43(3) . ?
C3T C4T 1.43(3) . ?
C3V C4V 1.36(3) . ?
C3Y C4Y 1.37(3) . ?
C3Z C4Z 1.44(3) . ?
C4A N1A 1.37(2) . ?
C4A N3A 1.31(2) . ?
C4B N1B 1.30(2) . ?
C4B N3B 1.32(2) . ?
C4D N1D 1.30(2) . ?
C4D N3D 1.31(2) . ?
C4E N1E 1.35(2) . ?
C4E N3E 1.29(2) . ?
C4F N1F 1.35(3) . ?
C4F N3F 1.32(3) . ?
C4G N1G 1.35(2) . ?
C4G N3G 1.28(2) . ?
C4H N1H 1.28(3) . ?
C4H N3H 1.28(2) . ?
C4I N1I 1.28(2) . ?
C4I N3I 1.34(2) . ?
C4J N1J 1.35(3) . ?
C4J N3J 1.32(3) . ?
C4K N1K 1.32(2) . ?
C4K N3K 1.30(2) . ?
C4M N1M 1.36(2) . ?
C4M N3M 1.29(2) . ?
C4O N1O 1.36(2) . ?
C4O N3O 1.32(2) . ?
C4P N1P 1.31(2) . ?
C4P N3P 1.26(2) . ?
C4R N1R 1.35(2) . ?
C4R N3R 1.29(2) . ?
C4S N1S 1.28(2) . ?
C4S N3S 1.35(2) . ?
C4T N1T 1.34(2) . ?
C4T N3T 1.30(2) . ?
C4V N1V 1.37(3) . ?
C4V N3V 1.33(3) . ?
C4Y N1Y 1.36(2) . ?
C4Y N3Y 1.31(2) . ?
C4Z N1Z 1.30(2) . ?
C4Z N3Z 1.32(2) . ?
C5A N1A 1.37(2) . ?
C5A N2A 1.36(2) . ?
C5A O1A 1.233(19) . ?
C5B N1B 1.35(2) . ?
C5B N2B 1.38(2) . ?
C5B O1B 1.23(2) . ?
C5D N1D 1.32(2) . ?
C5D N2D 1.42(2) . ?
C5D O1D 1.24(2) . ?
C5E N1E 1.36(2) . ?
C5E N2E 1.38(2) . ?
C5E O1E 1.18(2) . ?
C5F N1F 1.35(3) . ?
C5F N2F 1.35(3) . ?
C5F O1F 1.22(2) . ?
C5G N1G 1.38(2) . ?
C5G N2G 1.36(2) . ?
C5G O1G 1.25(2) . ?
C5H N1H 1.43(3) . ?
C5H N2H 1.41(3) . ?
C5H O1H 1.22(3) . ?
C5I N1I 1.32(2) . ?
C5I N2I 1.39(2) . ?
C5I O1I 1.24(2) . ?
C5J N1J 1.43(3) 1_454 ?
C5J N2J 1.36(3) . ?
C5J O1J 1.19(2) . ?
C5K N1K 1.35(2) . ?
C5K N2K 1.37(2) . ?
C5K O1K 1.25(2) . ?
C5M N1M 1.37(2) . ?
C5M N2M 1.35(2) . ?
C5M O1M 1.25(2) . ?
C5O N1O 1.33(2) . ?
C5O N2O 1.42(2) . ?
C5O O1O 1.18(2) . ?
C5P N1P 1.31(2) . ?
C5P N2P 1.44(3) . ?
C5P O1P 1.22(2) . ?
C5R N1R 1.28(2) . ?
C5R N2R 1.39(2) . ?
C5R O1R 1.28(2) . ?
C5S N1S 1.33(2) . ?
C5S N2S 1.39(2) . ?
C5S O1S 1.22(2) . ?
C5T N1T 1.35(2) . ?
C5T N2T 1.38(2) . ?
C5T O1T 1.24(2) . ?
C5V N1V 1.40(3) . ?
C5V N2V 1.35(3) . ?
C5V O1V 1.16(3) . ?
C5Y N1Y 1.32(2) . ?
C5Y N2Y 1.42(2) . ?
C5Y O1Y 1.21(2) . ?
C5Z N1Z 1.37(2) . ?
C5Z N2Z 1.35(2) . ?
C5Z O1Z 1.24(2) . ?
C12 N1C 1.37(2) . ?
C12 N2C 1.40(2) . ?
C12 O1C 1.26(2) . ?
C84 N1C 1.34(2) . ?
C84 N3C 1.33(2) . ?
N1J C5J 1.43(3) 1_656 ?
N1N O1N 1.21(3) . ?
N1N O2N 1.16(3) . ?
N1N O3N 1.21(3) . ?
N2J C2J 1.26(3) 1_454 ?
N2N O4N 1.30(2) . ?
N2N O5N 1.22(2) . ?
N2N O6N 1.24(2) . ?
N3N O7N 1.27(3) . ?
N3N O8N 1.25(2) . ?
N3N O9N 1.21(3) . ?
N4N O10N 1.25(2) . ?
N4N O11N 1.24(2) . ?
N4N O12N 1.23(2) . ?
N5N O13N 1.28(2) . ?
N5N O14N 1.25(2) . ?
N5N O15N 1.21(2) . ?
N6N O16N 1.23(2) . ?
N6N O17N 1.22(2) . ?
N6N O18N 1.24(2) . ?
N7N O19N 1.20(2) . ?
N7N O20N 1.28(2) . ?
N7N O21N 1.26(2) . ?
N8N O22N 1.24(2) . ?
N8N O23N 1.24(2) . ?
N8N O24N 1.26(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
Ag2 Ag1 Ag7 151.09(8) . . ?
N1A Ag1 Ag2 97.5(4) . . ?
N1A Ag1 Ag7 86.4(4) . . ?
N1A Ag1 N1Z 172.2(6) . . ?
N1Z Ag1 Ag2 83.7(4) . . ?
N1Z Ag1 Ag7 88.9(4) . . ?
Ag3 Ag2 Ag1 137.68(8) . . ?
N1I Ag2 Ag1 88.1(4) . . ?
N1I Ag2 Ag3 85.2(4) . . ?
N1I Ag2 N1K 167.5(6) . . ?
N1K Ag2 Ag1 87.6(4) . . ?
N1K Ag2 Ag3 90.1(5) . . ?
Ag2 Ag3 Ag6 177.59(8) . . ?
N1D Ag3 Ag2 81.0(5) . . ?
N1D Ag3 Ag6 100.9(5) . . ?
N1D Ag3 N1O 176.6(6) . . ?
N1O Ag3 Ag2 101.5(4) . . ?
N1O Ag3 Ag6 76.6(4) . . ?
Ag9 Ag4 Ag6 179.22(9) . . ?
N1E Ag4 Ag6 100.6(4) . . ?
N1E Ag4 Ag9 78.7(4) . . ?
N1P Ag4 Ag6 74.9(4) . . ?
N1P Ag4 Ag9 105.8(4) . . ?
N1P Ag4 N1E 174.8(6) . . ?
Ag7 Ag5 Ag8 172.96(9) . . ?
N1S Ag5 Ag7 90.2(5) . . ?
N1S Ag5 Ag8 92.3(5) . . ?
N1Y Ag5 Ag7 83.4(5) . . ?
N1Y Ag5 Ag8 92.4(5) . . ?
N1Y Ag5 N1S 163.5(7) . . ?
Ag3 Ag6 Ag4 175.62(8) . . ?
N1C Ag6 Ag3 99.8(5) . . ?
N1C Ag6 Ag4 83.3(5) . . ?
N1C Ag6 N1G 163.6(6) . . ?
N1G Ag6 Ag3 81.1(4) . . ?
N1G Ag6 Ag4 95.1(4) . . ?
Ag1 Ag7 Ag5 172.31(8) . . ?
N1B Ag7 Ag1 87.4(4) . . ?
N1B Ag7 Ag5 99.0(4) . . ?
N1M Ag7 Ag1 92.8(4) . . ?
N1M Ag7 Ag5 81.2(4) . . ?
N1M Ag7 N1B 174.8(6) . . ?
Ag10 Ag8 Ag5 162.72(10) . . ?
N1R Ag8 Ag5 93.5(4) . . ?
N1R Ag8 Ag10 82.9(4) . . ?
N1R Ag8 N1T 167.8(6) . . ?
N1T Ag8 Ag5 76.4(4) . . ?
N1T Ag8 Ag10 104.7(4) . . ?
Ag10 Ag9 Ag4 149.14(10) 1_656 . ?
N1F Ag9 Ag4 88.3(5) . . ?
N1F Ag9 Ag10 99.6(5) . 1_656 ?
N1J Ag9 Ag4 76.6(5) . . ?
N1J Ag9 Ag10 81.2(5) . 1_656 ?
N1J Ag9 N1F 147.8(7) . . ?
Ag9 Ag10 Ag8 145.97(11) 1_454 . ?
N1H Ag10 Ag8 77.1(5) . . ?
N1H Ag10 Ag9 89.1(5) . 1_454 ?
N1H Ag10 O1J 84.9(6) . . ?
N1H Ag10 O1R 95.0(6) . . ?
N1V Ag10 Ag8 85.7(5) . . ?
N1V Ag10 Ag9 94.5(5) . 1_454 ?
N1V Ag10 N1H 154.0(8) . . ?
N1V Ag10 O1J 119.8(6) . . ?
N1V Ag10 O1R 95.3(6) . . ?
O1J Ag10 Ag8 142.8(4) . . ?
O1J Ag10 Ag9 64.2(4) . 1_454 ?
O1J Ag10 O1R 84.8(5) . . ?
O1R Ag10 Ag8 65.0(3) . . ?
O1R Ag10 Ag9 148.2(3) . 1_454 ?
C3A C2A N2A 121(2) . . ?
C3B C2B N2B 120(2) . . ?
C3C C2C N2C 124(2) . . ?
C3D C2D N2D 121(2) . . ?
C3E C2E N2E 123(2) . . ?
C3F C2F N2F 121(3) . . ?
C3G C2G N2G 125(2) . . ?
N2H C2H C3H 125(3) . . ?
C3I C2I N2I 122(2) . . ?
N2J C2J C3J 124(3) 1_656 . ?
N2K C2K C3K 122(2) . . ?
C3M C2M N2M 122(2) . . ?
C3O C2O N2O 118(2) . . ?
C3P C2P N2P 124(2) . . ?
C3R C2R N2R 121(2) . . ?
C3S C2S N2S 122(2) . . ?
C3T C2T N2T 124(2) . . ?
C3V C2V N2V 124(4) . . ?
C3Y C2Y N2Y 121(2) . . ?
N2Z C2Z C3Z 124(2) . . ?
C2A C3A C4A 120(2) . . ?
C2B C3B C4B 119(2) . . ?
C2C C3C C84 119(2) . . ?
C2D C3D C4D 119(2) . . ?
C2E C3E C4E 119(2) . . ?
C2F C3F C4F 119(3) . . ?
C2G C3G C4G 116(2) . . ?
C2H C3H C4H 112(3) . . ?
C2I C3I C4I 116(2) . . ?
C2J C3J C4J 119(2) . . ?
C2K C3K C4K 119(2) . . ?
C2M C3M C4M 118(2) . . ?
C2O C3O C4O 121(2) . . ?
C2P C3P C4P 118(2) . . ?
C2R C3R C4R 119(2) . . ?
C2S C3S C4S 117(2) . . ?
C2T C3T C4T 117(2) . . ?
C2V C3V C4V 116(4) . . ?
C2Y C3Y C4Y 119(2) . . ?
C2Z C3Z C4Z 116(2) . . ?
N1A C4A C3A 119.1(18) . . ?
N3A C4A C3A 120.7(19) . . ?
N3A C4A N1A 120.0(18) . . ?
N1B C4B C3B 119(2) . . ?
N1B C4B N3B 122(2) . . ?
N3B C4B C3B 119(2) . . ?
N1D C4D C3D 119.0(19) . . ?
N1D C4D N3D 121(2) . . ?
N3D C4D C3D 119.8(19) . . ?
N1E C4E C3E 114(2) . . ?
N3E C4E C3E 123(2) . . ?
N3E C4E N1E 122(2) . . ?
N1F C4F C3F 120(3) . . ?
N1F C4F N3F 118(2) . . ?
N3F C4F C3F 122(3) . . ?
N1G C4G C3G 118.1(19) . . ?
N3G C4G C3G 123(2) . . ?
N3G C4G N1G 119.2(19) . . ?
N1H C4H C3H 123(2) . . ?
N3H C4H C3H 113(2) . . ?
N3H C4H N1H 124(2) . . ?
N1I C4I C3I 120.7(19) . . ?
N1I C4I N3I 122.6(19) . . ?
N3I C4I C3I 116.8(19) . . ?
N1J C4J C3J 117(2) . . ?
N3J C4J C3J 121(2) . . ?
N3J C4J N1J 122(2) . . ?
N1K C4K C3K 120(2) . . ?
N3K C4K C3K 123(2) . . ?
N3K C4K N1K 117(2) . . ?
N1M C4M C3M 120.4(19) . . ?
N3M C4M C3M 117.1(19) . . ?
N3M C4M N1M 122.3(19) . . ?
N1O C4O C3O 118(2) . . ?
N3O C4O C3O 122(2) . . ?
N3O C4O N1O 119.9(19) . . ?
N1P C4P C3P 117(2) . . ?
N3P C4P C3P 122(2) . . ?
N3P C4P N1P 121(2) . . ?
N1R C4R C3R 119(2) . . ?
N3R C4R C3R 123(2) . . ?
N3R C4R N1R 118(2) . . ?
N1S C4S C3S 121(2) . . ?
N1S C4S N3S 122(2) . . ?
N3S C4S C3S 117(2) . . ?
N1T C4T C3T 119(2) . . ?
N3T C4T C3T 121(2) . . ?
N3T C4T N1T 120(2) . . ?
C3V C4V N1V 123(3) . . ?
N3V C4V C3V 125(3) . . ?
N3V C4V N1V 112(3) . . ?
N1Y C4Y C3Y 120(2) . . ?
N3Y C4Y C3Y 124(2) . . ?
N3Y C4Y N1Y 116(2) . . ?
N1Z C4Z C3Z 118(2) . . ?
N1Z C4Z N3Z 124(2) . . ?
N3Z C4Z C3Z 118(2) . . ?
N2A C5A N1A 119.8(17) . . ?
O1A C5A N1A 119.7(17) . . ?
O1A C5A N2A 120.4(18) . . ?
N1B C5B N2B 118.0(19) . . ?
O1B C5B N1B 124(2) . . ?
O1B C5B N2B 117.8(19) . . ?
N1D C5D N2D 118.3(18) . . ?
O1D C5D N1D 124.7(19) . . ?
O1D C5D N2D 117.0(18) . . ?
N1E C5E N2E 113(2) . . ?
O1E C5E N1E 125(2) . . ?
O1E C5E N2E 122(2) . . ?
N1F C5F N2F 118(2) . . ?
O1F C5F N1F 119(2) . . ?
O1F C5F N2F 123(2) . . ?
N2G C5G N1G 118.5(19) . . ?
O1G C5G N1G 122(2) . . ?
O1G C5G N2G 120(2) . . ?
N2H C5H N1H 110(3) . . ?
O1H C5H N1H 118(3) . . ?
O1H C5H N2H 131(3) . . ?
N1I C5I N2I 117.8(18) . . ?
O1I C5I N1I 123.4(18) . . ?
O1I C5I N2I 118.9(18) . . ?
N2J C5J N1J 115(2) . 1_454 ?
O1J C5J N1J 117(2) . 1_454 ?
O1J C5J N2J 128(2) . . ?
N2K C5K N1K 121(2) . . ?
O1K C5K N1K 122(2) . . ?
O1K C5K N2K 116.9(19) . . ?
N2M C5M N1M 122(2) . . ?
O1M C5M N1M 118(2) . . ?
O1M C5M N2M 120(2) . . ?
N1O C5O N2O 113(2) . . ?
O1O C5O N1O 128(2) . . ?
O1O C5O N2O 119(2) . . ?
N1P C5P N2P 115(2) . . ?
O1P C5P N1P 131(2) . . ?
O1P C5P N2P 114(2) . . ?
N1R C5R N2R 122(2) . . ?
O1R C5R N1R 126(2) . . ?
O1R C5R N2R 112.5(19) . . ?
N1S C5S N2S 118(2) . . ?
O1S C5S N1S 122(2) . . ?
O1S C5S N2S 119.8(19) . . ?
N2T C5T N1T 119(2) . . ?
O1T C5T N1T 123(2) . . ?
O1T C5T N2T 118(2) . . ?
N2V C5V N1V 115(3) . . ?
O1V C5V N1V 123(3) . . ?
O1V C5V N2V 122(3) . . ?
N1Y C5Y N2Y 116.8(19) . . ?
O1Y C5Y N1Y 127(2) . . ?
O1Y C5Y N2Y 116.5(19) . . ?
N2Z C5Z N1Z 117.1(18) . . ?
O1Z C5Z N1Z 119.4(19) . . ?
O1Z C5Z N2Z 123(2) . . ?
N1C C12 N2C 120.7(19) . . ?
O1C C12 N1C 120.3(19) . . ?
O1C C12 N2C 119.0(18) . . ?
N1C C84 C3C 120.8(19) . . ?
N3C C84 C3C 122(2) . . ?
N3C C84 N1C 117.0(19) . . ?
C4A N1A Ag1 125.4(13) . . ?
C4A N1A C5A 119.9(16) . . ?
C5A N1A Ag1 114.7(12) . . ?
C4B N1B Ag7 125.6(15) . . ?
C4B N1B C5B 123.8(19) . . ?
C5B N1B Ag7 110.5(13) . . ?
C12 N1C Ag6 109.7(13) . . ?
C84 N1C Ag6 131.3(14) . . ?
C84 N1C C12 118.7(18) . . ?
C4D N1D Ag3 123.7(14) . . ?
C4D N1D C5D 122.8(19) . . ?
C5D N1D Ag3 112.5(14) . . ?
C4E N1E Ag4 119.7(14) . . ?
C4E N1E C5E 128.8(19) . . ?
C5E N1E Ag4 111.5(14) . . ?
C4F N1F Ag9 129.8(17) . . ?
C5F N1F Ag9 109.6(15) . . ?
C5F N1F C4F 120(2) . . ?
C4G N1G Ag6 130.6(14) . . ?
C4G N1G C5G 122.0(18) . . ?
C5G N1G Ag6 107.0(13) . . ?
C4H N1H Ag10 128.4(18) . . ?
C4H N1H C5H 124(2) . . ?
C5H N1H Ag10 107.9(18) . . ?
C4I N1I Ag2 126.1(14) . . ?
C4I N1I C5I 123.4(17) . . ?
C5I N1I Ag2 109.4(12) . . ?
C4J N1J Ag9 125.8(16) . . ?
C4J N1J C5J 122(2) . 1_656 ?
C5J N1J Ag9 112.0(15) 1_656 . ?
C4K N1K Ag2 129.8(15) . . ?
C4K N1K C5K 120.5(19) . . ?
C5K N1K Ag2 109.7(14) . . ?
C4M N1M Ag7 122.5(13) . . ?
C4M N1M C5M 118.8(18) . . ?
C5M N1M Ag7 118.6(14) . . ?
O1N N1N O3N 117(4) . . ?
O2N N1N O1N 122(4) . . ?
O2N N1N O3N 121(4) . . ?
C4O N1O Ag3 123.4(14) . . ?
C5O N1O Ag3 109.8(14) . . ?
C5O N1O C4O 126.6(19) . . ?
C4P N1P Ag4 123.9(15) . . ?
C5P N1P Ag4 109.1(15) . . ?
C5P N1P C4P 127(2) . . ?
C4R N1R Ag8 125.0(15) . . ?
C5R N1R Ag8 113.7(14) . . ?
C5R N1R C4R 121.3(19) . . ?
C4S N1S Ag5 126.7(17) . . ?
C4S N1S C5S 123(2) . . ?
C5S N1S Ag5 110.2(15) . . ?
C4T N1T Ag8 128.1(14) . . ?
C4T N1T C5T 121.6(19) . . ?
C5T N1T Ag8 110.3(14) . . ?
C4V N1V Ag10 132.2(18) . . ?
C4V N1V C5V 118(2) . . ?
C5V N1V Ag10 109.4(17) . . ?
C4Y N1Y Ag5 129.5(15) . . ?
C5Y N1Y Ag5 107.6(14) . . ?
C5Y N1Y C4Y 122.5(19) . . ?
C4Z N1Z Ag1 121.7(15) . . ?
C4Z N1Z C5Z 124.5(19) . . ?
C5Z N1Z Ag1 113.2(13) . . ?
C2A N2A C1A 121.7(18) . . ?
C2A N2A C5A 119.9(18) . . ?
C5A N2A C1A 118.3(17) . . ?
C2B N2B C1B 118.8(19) . . ?
C2B N2B C5B 120.1(19) . . ?
C5B N2B C1B 121.0(18) . . ?
C2C N2C C1C 123.6(18) . . ?
C2C N2C C12 117.2(18) . . ?
C12 N2C C1C 119.1(18) . . ?
C2D N2D C1D 121.7(18) . . ?
C2D N2D C5D 119.1(18) . . ?
C5D N2D C1D 118.6(17) . . ?
C2E N2E C1E 119.8(18) . . ?
C2E N2E C5E 121.3(19) . . ?
C5E N2E C1E 118.9(19) . . ?
C2F N2F C1F 123(2) . . ?
C5F N2F C1F 115(2) . . ?
C5F N2F C2F 121(2) . . ?
C2G N2G C1G 122(2) . . ?
C2G N2G C5G 119.8(19) . . ?
C5G N2G C1G 118.6(19) . . ?
C2H N2H C1H 131(3) . . ?
C2H N2H C5H 126(3) . . ?
C5H N2H C1H 103(3) . . ?
C2I N2I C1I 121.4(18) . . ?
C2I N2I C5I 119.7(18) . . ?
C5I N2I C1I 118.8(17) . . ?
C2J N2J C1J 125(2) 1_454 . ?
C2J N2J C5J 124(2) 1_454 . ?
C5J N2J C1J 111(2) . . ?
C2K N2K C1K 121.9(17) . . ?
C2K N2K C5K 118.0(18) . . ?
C5K N2K C1K 120.2(17) . . ?
C2M N2M C1M 122.8(18) . . ?
C5M N2M C1M 117.8(19) . . ?
C5M N2M C2M 119.4(19) . . ?
O5N N2N O4N 116(2) . . ?
O5N N2N O6N 127(3) . . ?
O6N N2N O4N 116(2) . . ?
C2O N2O C1O 117.9(19) . . ?
C2O N2O C5O 125(2) . . ?
C5O N2O C1O 117.6(18) . . ?
C2P N2P C1P 122(2) . . ?
C2P N2P C5P 118(2) . . ?
C5P N2P C1P 120(2) . . ?
C2R N2R C1R 118.9(19) . . ?
C2R N2R C5R 117.3(19) . . ?
C5R N2R C1R 123.6(18) . . ?
C2S N2S C1S 123.2(19) . . ?
C2S N2S C5S 119.0(18) . . ?
C5S N2S C1S 117.8(18) . . ?
C2T N2T C1T 122(2) . . ?
C2T N2T C5T 119(2) . . ?
C5T N2T C1T 119(2) . . ?
C2V N2V C1V 121(3) . . ?
C2V N2V C5V 123(3) . . ?
C5V N2V C1V 116(3) . . ?
C2Y N2Y C1Y 120(2) . . ?
C2Y N2Y C5Y 120.1(19) . . ?
C5Y N2Y C1Y 119(2) . . ?
C2Z N2Z C1Z 123.9(19) . . ?
C2Z N2Z C5Z 119.4(19) . . ?
C5Z N2Z C1Z 116.7(18) . . ?
O8N N3N O7N 116(3) . . ?
O9N N3N O7N 119(3) . . ?
O9N N3N O8N 125(3) . . ?
O11N N4N O10N 118(2) . . ?
O12N N4N O10N 123(2) . . ?
O12N N4N O11N 119(2) . . ?
O14N N5N O13N 118(2) . . ?
O15N N5N O13N 122(2) . . ?
O15N N5N O14N 120(2) . . ?
O16N N6N O17N 119(2) . . ?
O18N N6N O16N 119(2) . . ?
O18N N6N O17N 122(2) . . ?
O19N N7N O20N 122(2) . . ?
O19N N7N O21N 122(2) . . ?
O21N N7N O20N 116(2) . . ?
O22N N8N O24N 123(2) . . ?
O23N N8N O22N 118(2) . . ?
O23N N8N O24N 118(2) . . ?
C5J O1J Ag10 112.3(16) . . ?
C5R O1R Ag10 108.7(13) . . ?

_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 0.278 0.096 0.478 248.7 79.5 ?
2 0.278 0.404 0.978 248.7 79.6 ?
3 0.500 0.500 0.500 285.7 124.3 ?
4 0.500 0.000 1.000 285.7 124.3 ?
5 0.722 0.596 0.022 248.7 80.0 ?
6 0.722 0.904 0.522 248.7 80.1 ?

# start Validation Reply Form
_vrf_PLAT201_Compound1           
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......
RESPONSE: The overall quality of the crystal was very poor and
and this results in a low diffraction.
;
_vrf_CHEMW03_Compound1           
;
PROBLEM: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.95 <> 1.05
RESPONSE: The crystal structure contains a percentage of voids 
occupied by disordered molecule, two nitrate anions and ten 
crystallization water molecules. 
We have used BYPASS routine to eliminate these molecules.
;
# end Validation Reply Form


_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_Compound2
_database_code_depnum_ccdc_archive 'CCDC 1847832'
_audit_update_record             
;
2018-06-07 deposited with the CCDC.
2018-11-05 downloaded from the CCDC.
;
_audit_creation_date             2018-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H112 Ag8 N48 O16, 6(B F4)'
_chemical_formula_sum            'C80 H112 Ag8 B8 F32 N48 O16'
_chemical_formula_weight         3559.61
_chemical_absolute_configuration ?
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   21.7990(11)
_cell_length_b                   22.6096(15)
_cell_length_c                   26.0615(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12844.8(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.89
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.6796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             7040
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1077
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            68619
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        18.929
_diffrn_reflns_theta_max         18.929
_diffrn_reflns_theta_min         2.174
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 'Phi and Omega Scans'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                8628
_reflns_number_total             10151
_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       'Bruker ApexII'
_computing_data_collection       'Bruker ApexII'
_computing_data_reduction        'Bruker ApexII'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Flack x determined using 3434 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.032(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         10151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0182P)²+42.9848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0718
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C2B(H2B), C2C(H2C), C2D(H2D), C2E(H2E), C2F(H2F), C2G(H2G),
 C2H(H2H), C2I(H2I), C2J(H2J), C2K(H2K), C2L(H2L), C2M(H2M), C2N(H2N), C2O(H2O),
  C2P(H2P), C3A(H3A), C3B(H3B), C3C(H3C), C3D(H3D), C3E(H3E), C3F(H3F),
 C3G(H3G), C3H(H3H), C3I(H3I), C3J(H3J), C3K(H3K), C3L(H3L), C3M(H3M), C3N(H3N),
  C3O(H3O), C3P(H3P)
2.b X=CH2 refined with riding coordinates:
 N3A(H3AA,H3AB), N3B(H3BA,H3BB), N3C(H3CA,H3CB), N3D(H3DA,H3DB), N3E(H3EA,
 H3EB), N3F(H3FA,H3FB), N3G(H3GA,H3GB), N3H(H3HA,H3HB), N3I(H3IA,H3IB),
 N3J(H3JA,H3JB), N3K(H3KA,H3KB), N3L(H3LA,H3LB), N3M(H3MA,H3MB), N3N(H3NA,H3NB),
  N3O(H3OA,H3OB), N3P(H3PA,H3PB)
2.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,
 H1DC), C1E(H1EA,H1EB,H1EC), C1F(H1FA,H1FB,H1FC), C1G(H1GA,H1GB,H1GC), C1H(H1HA,
 H1HB,H1HC), C1I(H1IA,H1IB,H1IC), C1J(H1JA,H1JB,H1JC), C1K(H1KA,H1KB,H1KC),
 C1L(H1LA,H1LB,H1LC), C1M(H1MA,H1MB,H1MC), C1N(H1NA,H1NB,H1NC), C1O(H1OA,H1OB,
 H1OC), C1P(H1PA,H1PB,H1PC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.41823(5) -0.00110(6) 0.37733(4) 0.0200(3) Uani 1 1 d . . . . .
Ag2 Ag 0.55122(5) 0.00107(6) 0.40349(5) 0.0226(3) Uani 1 1 d . . . . .
Ag3 Ag 0.68611(5) 0.00001(6) 0.39855(4) 0.0216(3) Uani 1 1 d . . . . .
Ag4 Ag 0.81764(5) -0.01684(5) 0.40778(4) 0.0213(4) Uani 1 1 d . . . . .
Ag5 Ag 0.94229(5) 0.03022(5) 0.39952(5) 0.0168(3) Uani 1 1 d . . . . .
Ag6 Ag 1.05892(5) -0.00339(6) 0.35036(4) 0.0179(3) Uani 1 1 d . . . . .
Ag7 Ag 1.17143(5) -0.03562(5) 0.40431(5) 0.0156(3) Uani 1 1 d . . . . .
Ag8 Ag 1.29087(5) 0.02206(5) 0.40421(5) 0.0164(3) Uani 1 1 d . . . . .
F1 F 1.1760(4) -0.3983(4) 0.3885(4) 0.042(3) Uani 1 1 d . . . . .
F2 F 1.0872(4) -0.3490(4) 0.4052(4) 0.053(3) Uani 1 1 d . . . . .
F3 F 1.1641(5) -0.3034(4) 0.3634(4) 0.051(3) Uani 1 1 d . . . . .
F4 F 1.1727(5) -0.3244(5) 0.4487(4) 0.053(3) Uani 1 1 d . . . . .
F5 F 1.0351(4) -0.1519(4) 0.6535(4) 0.045(3) Uani 1 1 d . . . . .
F6 F 1.1016(4) -0.0801(4) 0.6298(3) 0.032(3) Uani 1 1 d . . . . .
F7 F 1.0903(4) -0.1633(4) 0.5798(3) 0.039(3) Uiso 1 1 d . . . . .
F8 F 1.1365(4) -0.1707(4) 0.6575(4) 0.043(3) Uani 1 1 d . . . . .
F9 F 0.8305(7) -0.2287(8) 0.6843(6) 0.132(6) Uani 1 1 d . . . . .
F10 F 0.8134(5) -0.2315(5) 0.6044(5) 0.079(4) Uani 1 1 d . . . . .
F11 F 0.8329(5) -0.1450(5) 0.6425(6) 0.088(5) Uani 1 1 d . . . . .
F12 F 0.9077(4) -0.2111(4) 0.6299(4) 0.052(3) Uani 1 1 d . . . . .
F13 F 0.9763(4) 0.1567(4) 0.6629(3) 0.041(3) Uani 1 1 d . . . . .
F14 F 1.0196(4) 0.0734(4) 0.6303(3) 0.033(3) Uani 1 1 d . . . . .
F15 F 1.0225(4) 0.1590(4) 0.5846(3) 0.036(3) Uiso 1 1 d . . . . .
F16 F 1.0799(4) 0.1509(4) 0.6567(3) 0.035(3) Uiso 1 1 d . . . . .
F17 F 1.2862(4) 0.1553(4) 0.5950(4) 0.037(2) Uani 1 1 d . . . . .
F18 F 1.3002(4) 0.2480(4) 0.5617(3) 0.029(2) Uani 1 1 d . . . . .
F19 F 1.3049(4) 0.2332(4) 0.6484(3) 0.039(3) Uani 1 1 d . . . . .
F20 F 1.2136(4) 0.2251(4) 0.6072(4) 0.038(3) Uani 1 1 d . . . . .
F21 F 1.1700(5) 0.3210(5) 0.3264(4) 0.053(3) Uiso 1 1 d . . . . .
F22 F 1.2236(5) 0.2640(4) 0.3813(3) 0.049(3) Uani 1 1 d . . . . .
F23 F 1.2423(5) 0.2585(4) 0.2960(3) 0.041(3) Uani 1 1 d . . . . .
F24 F 1.2700(4) 0.3404(4) 0.3405(4) 0.046(3) Uani 1 1 d . . . . .
C1A C 0.3805(8) 0.2330(8) 0.3800(7) 0.042(5) Uiso 1 1 d . . . . .
H1AA H 0.397015 0.231616 0.414079 0.063 Uiso 1 1 calc GR . . . .
H1AB H 0.336872 0.227415 0.381301 0.063 Uiso 1 1 calc GR . . . .
H1AC H 0.389451 0.270737 0.364820 0.063 Uiso 1 1 calc GR . . . .
C1B C 0.4736(9) -0.0743(9) 0.5650(7) 0.048(6) Uiso 1 1 d . . . . .
H1BA H 0.468652 -0.102891 0.591907 0.073 Uiso 1 1 calc GR . . . .
H1BB H 0.456035 -0.037319 0.575450 0.073 Uiso 1 1 calc GR . . . .
H1BC H 0.516431 -0.069038 0.557868 0.073 Uiso 1 1 calc GR . . . .
C1C C 0.6449(8) 0.1942(8) 0.3123(7) 0.042(6) Uiso 1 1 d . . . . .
H1CA H 0.646830 0.236612 0.311408 0.064 Uiso 1 1 calc GR . . . .
H1CB H 0.626752 0.179901 0.281147 0.064 Uiso 1 1 calc GR . . . .
H1CC H 0.685620 0.178434 0.315674 0.064 Uiso 1 1 calc GR . . . .
C1D C 0.4673(8) -0.1787(8) 0.2873(7) 0.042(6) Uiso 1 1 d . . . . .
H1DA H 0.489739 -0.166455 0.257470 0.063 Uiso 1 1 calc GR . . . .
H1DB H 0.429007 -0.157881 0.288815 0.063 Uiso 1 1 calc GR . . . .
H1DC H 0.459686 -0.220480 0.285574 0.063 Uiso 1 1 calc GR . . . .
C1E C 0.6078(8) 0.0445(7) 0.5897(7) 0.046(5) Uiso 1 1 d . . . . .
H1EA H 0.607961 0.070365 0.618859 0.070 Uiso 1 1 calc GR . . . .
H1EB H 0.627493 0.007905 0.598482 0.070 Uiso 1 1 calc GR . . . .
H1EC H 0.566179 0.036792 0.579506 0.070 Uiso 1 1 calc GR . . . .
C1F C 0.7423(9) -0.2291(8) 0.3692(7) 0.051(6) Uiso 1 1 d . . . . .
H1FA H 0.736527 -0.263480 0.348111 0.076 Uiso 1 1 calc GR . . . .
H1FB H 0.722852 -0.235166 0.401815 0.076 Uiso 1 1 calc GR . . . .
H1FC H 0.785364 -0.222423 0.374207 0.076 Uiso 1 1 calc GR . . . .
C1G C 0.8641(8) 0.1337(7) 0.5612(6) 0.035(5) Uiso 1 1 d . . . . .
H1GA H 0.855058 0.145460 0.595748 0.053 Uiso 1 1 calc GR . . . .
H1GB H 0.846765 0.161900 0.537723 0.053 Uiso 1 1 calc GR . . . .
H1GC H 0.907761 0.132201 0.556470 0.053 Uiso 1 1 calc GR . . . .
C1H C 0.7573(9) 0.0927(8) 0.2335(7) 0.057(6) Uiso 1 1 d . . . . .
H1HA H 0.780432 0.126096 0.245462 0.086 Uiso 1 1 calc GR . . . .
H1HB H 0.715969 0.095367 0.246048 0.086 Uiso 1 1 calc GR . . . .
H1HC H 0.756893 0.092536 0.196645 0.086 Uiso 1 1 calc GR . . . .
C1I C 0.8972(9) -0.1803(8) 0.4893(7) 0.054(6) Uiso 1 1 d . . . . .
H1IA H 0.901869 -0.204576 0.519254 0.081 Uiso 1 1 calc GR . . . .
H1IB H 0.916498 -0.199273 0.460539 0.081 Uiso 1 1 calc GR . . . .
H1IC H 0.854350 -0.174877 0.482177 0.081 Uiso 1 1 calc GR . . . .
C1J C 0.9589(8) 0.0691(8) 0.1947(6) 0.035(5) Uiso 1 1 d . . . . .
H1JA H 0.947076 0.094527 0.166838 0.053 Uiso 1 1 calc GR . . . .
H1JB H 0.939156 0.031400 0.190820 0.053 Uiso 1 1 calc GR . . . .
H1JC H 1.002564 0.063860 0.194340 0.053 Uiso 1 1 calc GR . . . .
C1K C 1.0610(8) -0.2144(8) 0.4484(6) 0.034(5) Uiso 1 1 d . . . . .
H1KA H 1.053134 -0.256181 0.447018 0.051 Uiso 1 1 calc GR . . . .
H1KB H 1.035693 -0.196730 0.474319 0.051 Uiso 1 1 calc GR . . . .
H1KC H 1.103388 -0.207783 0.456426 0.051 Uiso 1 1 calc GR . . . .
C1L C 1.0408(8) 0.2115(8) 0.4402(6) 0.033(5) Uiso 1 1 d . . . . .
H1LA H 1.052318 0.252474 0.438492 0.050 Uiso 1 1 calc GR . . . .
H1LB H 1.060449 0.193358 0.469181 0.050 Uiso 1 1 calc GR . . . .
H1LC H 0.997114 0.208475 0.443886 0.050 Uiso 1 1 calc GR . . . .
C1M C 1.1687(8) -0.0810(7) 0.2015(6) 0.032(5) Uiso 1 1 d . . . . .
H1MA H 1.178676 -0.108359 0.174573 0.048 Uiso 1 1 calc GR . . . .
H1MB H 1.193129 -0.045944 0.197815 0.048 Uiso 1 1 calc GR . . . .
H1MC H 1.126024 -0.070807 0.199423 0.048 Uiso 1 1 calc GR . . . .
C1N C 1.1964(8) 0.1802(7) 0.4894(6) 0.034(5) Uiso 1 1 d . . . . .
H1NA H 1.179436 0.206997 0.514222 0.050 Uiso 1 1 calc GR . . . .
H1NB H 1.183163 0.191565 0.455661 0.050 Uiso 1 1 calc GR . . . .
H1NC H 1.240384 0.181654 0.491068 0.050 Uiso 1 1 calc GR . . . .
C1O C 1.3515(9) -0.0431(9) 0.2131(8) 0.068(7) Uiso 1 1 d . . . . .
H1OA H 1.322081 -0.073235 0.204807 0.102 Uiso 1 1 calc GR . . . .
H1OB H 1.383538 -0.059789 0.233784 0.102 Uiso 1 1 calc GR . . . .
H1OC H 1.368760 -0.027506 0.182004 0.102 Uiso 1 1 calc GR . . . .
C1P C 1.2557(7) -0.1322(7) 0.5614(6) 0.028(5) Uiso 1 1 d . . . . .
H1PA H 1.277687 -0.162628 0.543472 0.043 Uiso 1 1 calc GR . . . .
H1PB H 1.213253 -0.133335 0.551709 0.043 Uiso 1 1 calc GR . . . .
H1PC H 1.259213 -0.138619 0.597747 0.043 Uiso 1 1 calc GR . . . .
C2A C 0.4431(7) 0.1973(8) 0.3076(6) 0.026(5) Uiso 1 1 d . . . . .
H2A H 0.448699 0.236393 0.297583 0.031 Uiso 1 1 calc R . . . .
C2B C 0.4177(7) -0.1487(8) 0.5138(6) 0.027(5) Uiso 1 1 d . . . . .
H2B H 0.418494 -0.174724 0.541425 0.033 Uiso 1 1 calc R . . . .
C2C C 0.5811(7) 0.2147(7) 0.3881(6) 0.026(5) Uiso 1 1 d . . . . .
H2C H 0.586834 0.254980 0.382563 0.031 Uiso 1 1 calc R . . . .
C2D C 0.5266(7) -0.2083(8) 0.3641(6) 0.024(5) Uiso 1 1 d . . . . .
H2D H 0.520145 -0.247437 0.354487 0.028 Uiso 1 1 calc R . . . .
C2E C 0.6684(8) 0.1266(8) 0.5483(7) 0.030(5) Uiso 1 1 d . . . . .
H2E H 0.664692 0.148277 0.578480 0.036 Uiso 1 1 calc R . . . .
C2F C 0.6892(7) -0.1800(8) 0.2973(6) 0.032(5) Uiso 1 1 d . . . . .
H2F H 0.689512 -0.215948 0.280010 0.039 Uiso 1 1 calc R . . . .
C2G C 0.8133(7) 0.0420(7) 0.5883(6) 0.029(4) Uiso 1 1 d . . . . .
H2G H 0.813812 0.055610 0.621971 0.034 Uiso 1 1 calc R . . . .
C2H C 0.8020(7) -0.0079(9) 0.2226(7) 0.043(5) Uiso 1 1 d . . . . .
H2H H 0.796639 -0.004358 0.187364 0.051 Uiso 1 1 calc R . . . .
C2I C 0.9455(7) -0.1041(7) 0.5452(6) 0.026(5) Uiso 1 1 d . . . . .
H2I H 0.942394 -0.131051 0.572038 0.031 Uiso 1 1 calc R . . . .
C2J C 0.9194(7) 0.1526(7) 0.2468(6) 0.027(5) Uiso 1 1 d . . . . .
H2J H 0.915925 0.173914 0.216450 0.033 Uiso 1 1 calc R . . . .
C2K C 1.0314(7) -0.2191(8) 0.3561(6) 0.023(5) Uiso 1 1 d . . . . .
H2K H 1.028744 -0.260076 0.358296 0.028 Uiso 1 1 calc R . . . .
C2L C 1.0771(7) 0.2136(8) 0.3500(6) 0.028(5) Uiso 1 1 d . . . . .
H2L H 1.075861 0.254686 0.351058 0.034 Uiso 1 1 calc R . . . .
C2M C 1.1957(7) -0.1679(7) 0.2564(6) 0.023(5) Uiso 1 1 d . . . . .
H2M H 1.198669 -0.191564 0.227281 0.028 Uiso 1 1 calc R . . . .
C2N C 1.1583(7) 0.1036(7) 0.5473(6) 0.022(5) Uiso 1 1 d . . . . .
H2N H 1.157802 0.131508 0.573526 0.026 Uiso 1 1 calc R . . . .
C2O C 1.3051(8) 0.0554(8) 0.2193(7) 0.035(5) Uiso 1 1 d . . . . .
H2O H 1.310910 0.059702 0.184142 0.043 Uiso 1 1 calc R . . . .
C2P C 1.3067(6) -0.0387(6) 0.5846(6) 0.018(4) Uiso 1 1 d . . . . .
H2P H 1.308370 -0.051766 0.618432 0.021 Uiso 1 1 calc R . . . .
C3A C 0.4695(7) 0.1554(7) 0.2811(6) 0.022(5) Uiso 1 1 d . . . . .
H3A H 0.492050 0.163834 0.251641 0.027 Uiso 1 1 calc R . . . .
C3B C 0.3915(7) -0.1657(7) 0.4698(6) 0.023(4) Uiso 1 1 d . . . . .
H3B H 0.375644 -0.203738 0.466933 0.027 Uiso 1 1 calc R . . . .
C3C C 0.5464(8) 0.1967(8) 0.4279(7) 0.033(5) Uiso 1 1 d . . . . .
H3C H 0.530544 0.223966 0.451111 0.040 Uiso 1 1 calc R . . . .
C3D C 0.5582(7) -0.1979(7) 0.4071(7) 0.021(4) Uiso 1 1 d . . . . .
H3D H 0.573164 -0.228267 0.427617 0.025 Uiso 1 1 calc R . . . .
C3E C 0.6997(7) 0.1497(7) 0.5100(6) 0.024(5) Uiso 1 1 d . . . . .
H3E H 0.717519 0.186882 0.512976 0.029 Uiso 1 1 calc R . . . .
C3F C 0.6630(8) -0.1342(8) 0.2740(7) 0.032(5) Uiso 1 1 d . . . . .
H3F H 0.645941 -0.137716 0.241429 0.039 Uiso 1 1 calc R . . . .
C3G C 0.7880(7) -0.0107(7) 0.5778(5) 0.026(4) Uiso 1 1 d . . . . .
H3G H 0.771547 -0.033808 0.603870 0.031 Uiso 1 1 calc R . . . .
C3H C 0.8248(9) -0.0570(10) 0.2399(8) 0.056(6) Uiso 1 1 d . . . . .
H3H H 0.834537 -0.087677 0.217566 0.068 Uiso 1 1 calc R . . . .
C3I C 0.9679(7) -0.0512(7) 0.5546(6) 0.026(5) Uiso 1 1 d . . . . .
H3I H 0.980979 -0.040622 0.587358 0.031 Uiso 1 1 calc R . . . .
C3J C 0.9042(7) 0.1784(7) 0.2891(6) 0.025(5) Uiso 1 1 d . . . . .
H3J H 0.892198 0.217895 0.289322 0.030 Uiso 1 1 calc R . . . .
C3K C 1.0202(7) -0.1932(7) 0.3122(6) 0.026(5) Uiso 1 1 d . . . . .
H3K H 1.009018 -0.215967 0.283949 0.031 Uiso 1 1 calc R . . . .
C3L C 1.0952(7) 0.1863(7) 0.3073(6) 0.026(5) Uiso 1 1 d . . . . .
H3L H 1.107657 0.207465 0.278544 0.031 Uiso 1 1 calc R . . . .
C3M C 1.2051(7) -0.1912(7) 0.3019(6) 0.020(4) Uiso 1 1 d . . . . .
H3M H 1.213830 -0.231260 0.305108 0.024 Uiso 1 1 calc R . . . .
C3N C 1.1413(7) 0.0470(7) 0.5580(6) 0.025(5) Uiso 1 1 d . . . . .
H3N H 1.130833 0.035504 0.591098 0.030 Uiso 1 1 calc R . . . .
C3O C 1.2808(7) 0.1006(7) 0.2462(6) 0.024(5) Uiso 1 1 d . . . . .
H3O H 1.270082 0.135882 0.230237 0.029 Uiso 1 1 calc R . . . .
C3P C 1.3291(7) 0.0145(7) 0.5739(5) 0.025(4) Uiso 1 1 d . . . . .
H3P H 1.346234 0.038455 0.599118 0.030 Uiso 1 1 calc R . . . .
C4A C 0.4623(7) 0.0960(7) 0.2992(6) 0.018(4) Uiso 1 1 d . . . . .
C4B C 0.3877(7) -0.1269(7) 0.4277(6) 0.020(4) Uiso 1 1 d . . . . .
C4C C 0.5346(8) 0.1364(8) 0.4335(7) 0.032(5) Uiso 1 1 d . . . . .
C4D C 0.5673(7) -0.1373(7) 0.4192(6) 0.017(4) Uiso 1 1 d . . . . .
C4E C 0.7055(7) 0.1161(7) 0.4635(6) 0.023(5) Uiso 1 1 d . . . . .
C4F C 0.6623(7) -0.0795(7) 0.3013(6) 0.020(4) Uiso 1 1 d . . . . .
C4G C 0.7869(7) -0.0304(7) 0.5261(6) 0.020(4) Uiso 1 1 d . . . . .
C4H C 0.8347(8) -0.0630(8) 0.2935(7) 0.036(5) Uiso 1 1 d . . . . .
C4I C 0.9714(6) -0.0103(7) 0.5125(5) 0.011(4) Uiso 1 1 d . . . . .
C4J C 0.9064(7) 0.1448(7) 0.3356(6) 0.016(4) Uiso 1 1 d . . . . .
C4K C 1.0247(7) -0.1307(7) 0.3069(6) 0.013(4) Uiso 1 1 d . . . . .
C4L C 1.0947(7) 0.1229(7) 0.3076(6) 0.016(4) Uiso 1 1 d . . . . .
C4M C 1.2019(6) -0.1555(6) 0.3454(6) 0.010(4) Uiso 1 1 d . . . . .
C4N C 1.1403(6) 0.0066(7) 0.5169(5) 0.015(4) Uiso 1 1 d . . . . .
C4O C 1.2722(7) 0.0924(7) 0.2995(6) 0.021(5) Uiso 1 1 d . . . . .
C4P C 1.3257(7) 0.0333(7) 0.5212(5) 0.017(4) Uiso 1 1 d . . . . .
C5A C 0.4000(7) 0.1275(7) 0.3658(6) 0.021(5) Uiso 1 1 d . . . . .
C5B C 0.4421(7) -0.0551(7) 0.4763(6) 0.020(5) Uiso 1 1 d . . . . .
C5C C 0.5974(7) 0.1151(7) 0.3632(6) 0.015(4) Uiso 1 1 d . . . . .
C5D C 0.5143(7) -0.1060(7) 0.3469(6) 0.012(4) Uiso 1 1 d . . . . .
C5E C 0.6457(7) 0.0388(8) 0.5013(6) 0.025(5) Uiso 1 1 d . . . . .
C5F C 0.7159(7) -0.1244(7) 0.3706(6) 0.016(4) Uiso 1 1 d . . . . .
C5G C 0.8386(7) 0.0565(7) 0.5003(6) 0.019(4) Uiso 1 1 d . . . . .
C5H C 0.7918(7) 0.0326(8) 0.3071(6) 0.023(4) Uiso 1 1 d . . . . .
C5I C 0.9296(7) -0.0820(8) 0.4576(6) 0.025(5) Uiso 1 1 d . . . . .
C5J C 0.9441(7) 0.0624(7) 0.2890(6) 0.015(4) Uiso 1 1 d . . . . .
C5K C 1.0533(7) -0.1249(7) 0.3949(7) 0.019(5) Uiso 1 1 d . . . . .
C5L C 1.0573(7) 0.1207(7) 0.3901(6) 0.013(5) Uiso 1 1 d . . . . .
C5M C 1.1765(7) -0.0738(7) 0.2955(6) 0.016(4) Uiso 1 1 d . . . . .
C5N C 1.1772(7) 0.0802(7) 0.4597(6) 0.014(4) Uiso 1 1 d . . . . .
C5O C 1.3111(6) -0.0047(8) 0.2943(5) 0.022(4) Uiso 1 1 d . . . . .
C5P C 1.2786(7) -0.0552(7) 0.4980(6) 0.016(4) Uiso 1 1 d . . . . .
B1 B 1.1506(10) -0.3440(10) 0.4015(9) 0.032(6) Uiso 1 1 d . . . . .
B2 B 1.0925(10) -0.1425(10) 0.6293(8) 0.029(6) Uiso 1 1 d . . . . .
B3 B 0.8474(11) -0.2016(11) 0.6399(9) 0.035(7) Uiso 1 1 d . . . . .
B4 B 1.0241(9) 0.1358(9) 0.6349(7) 0.015(5) Uiso 1 1 d . . . . .
B5 B 1.2769(8) 0.2142(9) 0.6035(8) 0.016(5) Uiso 1 1 d . . . . .
B6 B 1.2274(10) 0.2965(11) 0.3370(9) 0.033(6) Uiso 1 1 d . . . . .
N1A N 0.4281(6) 0.0833(6) 0.3395(5) 0.019(4) Uiso 1 1 d . . . . .
N1B N 0.4132(6) -0.0724(5) 0.4338(4) 0.017(3) Uiso 1 1 d . . . . .
N1C N 0.5601(5) 0.0975(5) 0.4010(5) 0.020(4) Uiso 1 1 d . . . . .
N1D N 0.5457(5) -0.0942(5) 0.3899(5) 0.014(3) Uiso 1 1 d . . . . .
N1E N 0.6800(5) 0.0624(5) 0.4618(4) 0.010(3) Uiso 1 1 d . . . . .
N1F N 0.6881(5) -0.0761(5) 0.3487(5) 0.017(3) Uiso 1 1 d . . . . .
N1G N 0.8127(4) 0.0026(6) 0.4894(4) 0.007(3) Uiso 1 1 d . . . . .
N1H N 0.8182(6) -0.0185(6) 0.3253(5) 0.027(4) Uiso 1 1 d . . . . .
N1I N 0.9527(5) -0.0265(5) 0.4665(4) 0.014(3) Uiso 1 1 d . . . . .
N1J N 0.9275(5) 0.0882(6) 0.3334(4) 0.013(3) Uiso 1 1 d . . . . .
N1K N 1.0411(5) -0.0988(5) 0.3491(5) 0.011(3) Uiso 1 1 d . . . . .
N1L N 1.0756(5) 0.0918(5) 0.3472(5) 0.014(3) Uiso 1 1 d . . . . .
N1M N 1.1869(5) -0.0975(5) 0.3413(4) 0.010(3) Uiso 1 1 d . . . . .
N1N N 1.1581(5) 0.0233(5) 0.4692(4) 0.014(3) Uiso 1 1 d . . . . .
N1O N 1.2874(5) 0.0407(5) 0.3214(4) 0.013(3) Uiso 1 1 d . . . . .
N1P N 1.3010(5) -0.0013(6) 0.4859(4) 0.010(3) Uiso 1 1 d . . . . .
N2A N 0.4083(6) 0.1858(6) 0.3488(5) 0.020(3) Uiso 1 1 d . . . . .
N2B N 0.4425(6) -0.0953(6) 0.5187(5) 0.025(4) Uiso 1 1 d . . . . .
N2C N 0.6076(6) 0.1754(6) 0.3562(5) 0.025(4) Uiso 1 1 d . . . . .
N2D N 0.5036(6) -0.1654(6) 0.3337(5) 0.019(4) Uiso 1 1 d . . . . .
N2E N 0.6417(6) 0.0733(6) 0.5459(5) 0.035(4) Uiso 1 1 d . . . . .
N2F N 0.7153(6) -0.1781(6) 0.3441(5) 0.021(4) Uiso 1 1 d . . . . .
N2G N 0.8378(6) 0.0752(6) 0.5513(5) 0.020(4) Uiso 1 1 d . . . . .
N2H N 0.7855(6) 0.0383(6) 0.2522(5) 0.037(4) Uiso 1 1 d . . . . .
N2I N 0.9269(6) -0.1207(6) 0.4985(5) 0.026(4) Uiso 1 1 d . . . . .
N2J N 0.9400(6) 0.0963(6) 0.2441(5) 0.022(4) Uiso 1 1 d . . . . .
N2K N 1.0468(5) -0.1878(5) 0.3984(6) 0.021(4) Uiso 1 1 d . . . . .
N2L N 1.0601(5) 0.1813(5) 0.3928(5) 0.013(3) Uiso 1 1 d . . . . .
N2M N 1.1813(5) -0.1084(6) 0.2514(4) 0.017(3) Uiso 1 1 d . . . . .
N2N N 1.1755(6) 0.1202(6) 0.5004(5) 0.024(4) Uiso 1 1 d . . . . .
N2O N 1.3209(6) 0.0049(7) 0.2417(5) 0.037(4) Uiso 1 1 d . . . . .
N2P N 1.2812(5) -0.0753(5) 0.5486(4) 0.014(3) Uiso 1 1 d . . . . .
N3A N 0.4909(5) 0.0506(6) 0.2742(4) 0.021(4) Uiso 1 1 d . . . . .
H3AA H 0.486269 0.014873 0.284794 0.025 Uiso 1 1 calc R . . . .
H3AB H 0.513413 0.057803 0.247859 0.025 Uiso 1 1 calc R . . . .
N3B N 0.3613(6) -0.1399(6) 0.3851(5) 0.026(4) Uiso 1 1 d . . . . .
H3BA H 0.359931 -0.114350 0.360695 0.031 Uiso 1 1 calc R . . . .
H3BB H 0.345060 -0.174269 0.380940 0.031 Uiso 1 1 calc R . . . .
N3C N 0.5002(6) 0.1157(7) 0.4719(5) 0.045(5) Uiso 1 1 d . . . . .
H3CA H 0.494771 0.078259 0.475320 0.054 Uiso 1 1 calc R . . . .
H3CB H 0.483420 0.139888 0.493152 0.054 Uiso 1 1 calc R . . . .
N3D N 0.5974(5) -0.1229(6) 0.4618(4) 0.021(4) Uiso 1 1 d . . . . .
H3DA H 0.602447 -0.086343 0.469763 0.026 Uiso 1 1 calc R . . . .
H3DB H 0.611808 -0.150210 0.481402 0.026 Uiso 1 1 calc R . . . .
N3E N 0.7351(6) 0.1356(6) 0.4244(5) 0.028(4) Uiso 1 1 d . . . . .
H3EA H 0.738497 0.114127 0.397314 0.033 Uiso 1 1 calc R . . . .
H3EB H 0.751650 0.170148 0.425309 0.033 Uiso 1 1 calc R . . . .
N3F N 0.6375(5) -0.0313(6) 0.2814(5) 0.025(4) Uiso 1 1 d . . . . .
H3FA H 0.637920 0.001274 0.298410 0.030 Uiso 1 1 calc R . . . .
H3FB H 0.620996 -0.032587 0.251470 0.030 Uiso 1 1 calc R . . . .
N3G N 0.7625(6) -0.0824(6) 0.5138(5) 0.027(4) Uiso 1 1 d . . . . .
H3GA H 0.763424 -0.094467 0.482493 0.033 Uiso 1 1 calc R . . . .
H3GB H 0.745813 -0.103970 0.537099 0.033 Uiso 1 1 calc R . . . .
N3H N 0.8561(6) -0.1109(7) 0.3136(6) 0.043(4) Uiso 1 1 d . . . . .
H3HA H 0.859557 -0.113931 0.346330 0.051 Uiso 1 1 calc R . . . .
H3HB H 0.866874 -0.139878 0.294152 0.051 Uiso 1 1 calc R . . . .
N3I N 0.9927(5) 0.0433(6) 0.5201(5) 0.022(4) Uiso 1 1 d . . . . .
H3IA H 0.994485 0.067986 0.495090 0.026 Uiso 1 1 calc R . . . .
H3IB H 1.004832 0.053695 0.550210 0.026 Uiso 1 1 calc R . . . .
N3J N 0.8892(6) 0.1668(6) 0.3802(5) 0.023(4) Uiso 1 1 d . . . . .
H3JA H 0.891430 0.145438 0.407491 0.028 Uiso 1 1 calc R . . . .
H3JB H 0.875830 0.202512 0.382098 0.028 Uiso 1 1 calc R . . . .
N3K N 1.0129(6) -0.1030(6) 0.2647(5) 0.026(4) Uiso 1 1 d . . . . .
H3KA H 1.015487 -0.065098 0.263562 0.032 Uiso 1 1 calc R . . . .
H3KB H 1.002558 -0.122546 0.237756 0.032 Uiso 1 1 calc R . . . .
N3L N 1.1130(5) 0.0942(6) 0.2658(5) 0.024(4) Uiso 1 1 d . . . . .
H3LA H 1.112257 0.056131 0.265046 0.029 Uiso 1 1 calc R . . . .
H3LB H 1.125672 0.113600 0.239450 0.029 Uiso 1 1 calc R . . . .
N3M N 1.2119(5) -0.1775(5) 0.3920(4) 0.016(3) Uiso 1 1 d . . . . .
H3MA H 1.208819 -0.155083 0.418563 0.019 Uiso 1 1 calc R . . . .
H3MB H 1.221531 -0.214178 0.395643 0.019 Uiso 1 1 calc R . . . .
N3N N 1.1211(5) -0.0484(5) 0.5231(5) 0.017(3) Uiso 1 1 d . . . . .
H3NA H 1.120143 -0.072163 0.497390 0.021 Uiso 1 1 calc R . . . .
H3NB H 1.109571 -0.060340 0.552918 0.021 Uiso 1 1 calc R . . . .
N3O N 1.2498(6) 0.1351(6) 0.3268(5) 0.028(4) Uiso 1 1 d . . . . .
H3OA H 1.244496 0.130408 0.359217 0.033 Uiso 1 1 calc R . . . .
H3OB H 1.240213 0.168067 0.312456 0.033 Uiso 1 1 calc R . . . .
N3P N 1.3472(6) 0.0862(6) 0.5091(5) 0.024(4) Uiso 1 1 d . . . . .
H3PA H 1.345312 0.098536 0.477958 0.029 Uiso 1 1 calc R . . . .
H3PB H 1.363201 0.108270 0.532470 0.029 Uiso 1 1 calc R . . . .
O1A O 0.3680(4) 0.1192(4) 0.4044(4) 0.021(3) Uiso 1 1 d . . . . .
O1B O 0.4666(4) -0.0059(5) 0.4827(3) 0.027(3) Uiso 1 1 d . . . . .
O1C O 0.6221(5) 0.0805(5) 0.3323(4) 0.030(3) Uiso 1 1 d . . . . .
O1D O 0.4914(5) -0.0679(5) 0.3180(4) 0.023(3) Uiso 1 1 d . . . . .
O1E O 0.6188(5) -0.0085(5) 0.4979(4) 0.031(3) Uiso 1 1 d . . . . .
O1F O 0.7424(5) -0.1214(4) 0.4122(4) 0.025(3) Uiso 1 1 d . . . . .
O1G O 0.8614(5) 0.0881(5) 0.4667(4) 0.023(3) Uiso 1 1 d . . . . .
O1H O 0.7734(5) 0.0725(5) 0.3333(4) 0.029(3) Uiso 1 1 d . . . . .
O1I O 0.9100(5) -0.0978(4) 0.4150(4) 0.025(3) Uiso 1 1 d . . . . .
O1J O 0.9642(4) 0.0115(5) 0.2854(4) 0.024(3) Uiso 1 1 d . . . . .
O1K O 1.0708(5) -0.0981(5) 0.4329(4) 0.018(3) Uiso 1 1 d . . . . .
O1L O 1.0396(5) 0.0931(5) 0.4290(4) 0.019(3) Uiso 1 1 d . . . . .
O1M O 1.1608(4) -0.0208(5) 0.2897(4) 0.022(3) Uiso 1 1 d . . . . .
O1N O 1.1957(4) 0.0953(4) 0.4179(4) 0.019(3) Uiso 1 1 d . . . . .
O1O O 1.3282(5) -0.0515(5) 0.3132(4) 0.025(3) Uiso 1 1 d . . . . .
O1P O 1.2567(4) -0.0888(4) 0.4647(3) 0.012(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 2.9786(16) . ?
Ag1 Ag8 2.9107(16) 1_455 ?
Ag1 N1A 2.158(13) . ?
Ag1 N1B 2.186(12) . ?
Ag2 Ag3 2.9433(16) . ?
Ag2 N1C 2.190(12) . ?
Ag2 N1D 2.186(12) . ?
Ag3 Ag4 2.9025(16) . ?
Ag3 N1E 2.173(12) . ?
Ag3 N1F 2.157(12) . ?
Ag4 Ag5 2.9261(17) . ?
Ag4 N1G 2.175(10) . ?
Ag4 N1H 2.149(12) . ?
Ag5 Ag6 2.9467(16) . ?
Ag5 N1I 2.178(11) . ?
Ag5 N1J 2.188(12) . ?
Ag6 Ag7 2.9195(17) . ?
Ag6 N1K 2.193(12) . ?
Ag6 N1L 2.184(12) . ?
Ag7 Ag8 2.9120(17) . ?
Ag7 N1M 2.185(12) . ?
Ag7 N1N 2.173(11) . ?
Ag8 N1O 2.200(11) . ?
Ag8 N1P 2.206(10) . ?
F1 B1 1.39(2) . ?
F2 B1 1.39(2) . ?
F3 B1 1.38(2) . ?
F4 B1 1.39(2) . ?
F5 B2 1.42(2) . ?
F6 B2 1.42(2) . ?
F7 B2 1.37(2) . ?
F8 B2 1.37(2) . ?
F9 B3 1.36(2) . ?
F10 B3 1.36(2) . ?
F11 B3 1.32(3) . ?
F12 B3 1.36(2) . ?
F13 B4 1.36(2) . ?
F14 B4 1.42(2) . ?
F15 B4 1.41(2) . ?
F16 B4 1.38(2) . ?
F17 B5 1.37(2) . ?
F18 B5 1.42(2) . ?
F19 B5 1.39(2) . ?
F20 B5 1.404(19) . ?
F21 B6 1.40(2) . ?
F22 B6 1.37(2) . ?
F23 B6 1.41(2) . ?
F24 B6 1.36(2) . ?
C1A N2A 1.47(2) . ?
C1B N2B 1.46(2) . ?
C1C N2C 1.47(2) . ?
C1D N2D 1.47(2) . ?
C1E N2E 1.51(2) . ?
C1F N2F 1.45(2) . ?
C1G N2G 1.464(19) . ?
C1H N2H 1.46(2) . ?
C1I N2I 1.51(2) . ?
C1J N2J 1.485(19) . ?
C1K N2K 1.47(2) . ?
C1L N2L 1.475(19) . ?
C1M N2M 1.468(18) . ?
C1N N2N 1.461(19) . ?
C1O N2O 1.48(2) . ?
C1P N2P 1.441(18) . ?
C2A C3A 1.31(2) . ?
C2A N2A 1.339(18) . ?
C2B C3B 1.34(2) . ?
C2B N2B 1.329(19) . ?
C2C C3C 1.35(2) . ?
C2C N2C 1.349(18) . ?
C2D C3D 1.34(2) . ?
C2D N2D 1.349(19) . ?
C2E C3E 1.32(2) . ?
C2E N2E 1.34(2) . ?
C2F C3F 1.33(2) . ?
C2F N2F 1.348(19) . ?
C2G C3G 1.34(2) . ?
C2G N2G 1.333(18) . ?
C2H C3H 1.30(2) . ?
C2H N2H 1.35(2) . ?
C2I C3I 1.32(2) . ?
C2I N2I 1.335(18) . ?
C2J C3J 1.29(2) . ?
C2J N2J 1.352(19) . ?
C2K C3K 1.31(2) . ?
C2K N2K 1.351(19) . ?
C2L C3L 1.33(2) . ?
C2L N2L 1.383(19) . ?
C2M C3M 1.313(19) . ?
C2M N2M 1.387(18) . ?
C2N C3N 1.36(2) . ?
C2N N2N 1.334(18) . ?
C2O C3O 1.35(2) . ?
C2O N2O 1.33(2) . ?
C2P C3P 1.329(19) . ?
C2P N2P 1.371(17) . ?
C3A C4A 1.43(2) . ?
C3B C4B 1.41(2) . ?
C3C C4C 1.40(2) . ?
C3D C4D 1.42(2) . ?
C3E C4E 1.44(2) . ?
C3F C4F 1.43(2) . ?
C3G C4G 1.420(19) . ?
C3H C4H 1.42(2) . ?
C3I C4I 1.44(2) . ?
C3J C4J 1.43(2) . ?
C3K C4K 1.42(2) . ?
C3L C4L 1.43(2) . ?
C3M C4M 1.39(2) . ?
C3N C4N 1.41(2) . ?
C3O C4O 1.41(2) . ?
C3P C4P 1.439(19) . ?
C4A N1A 1.318(18) . ?
C4A N3A 1.367(18) . ?
C4B N1B 1.360(18) . ?
C4B N3B 1.286(18) . ?
C4C N1C 1.34(2) . ?
C4C N3C 1.33(2) . ?
C4D N1D 1.326(18) . ?
C4D N3D 1.330(17) . ?
C4E N1E 1.337(18) . ?
C4E N3E 1.285(18) . ?
C4F N1F 1.360(18) . ?
C4F N3F 1.321(18) . ?
C4G N1G 1.336(17) . ?
C4G N3G 1.330(18) . ?
C4H N1H 1.35(2) . ?
C4H N3H 1.29(2) . ?
C4I N1I 1.319(16) . ?
C4I N3I 1.312(18) . ?
C4J N1J 1.361(18) . ?
C4J N3J 1.320(17) . ?
C4K N1K 1.362(17) . ?
C4K N3K 1.290(17) . ?
C4L N1L 1.317(17) . ?
C4L N3L 1.330(17) . ?
C4M N1M 1.354(17) . ?
C4M N3M 1.333(17) . ?
C4N N1N 1.355(17) . ?
C4N N3N 1.321(18) . ?
C4O N1O 1.342(18) . ?
C4O N3O 1.294(18) . ?
C4P N1P 1.322(17) . ?
C4P N3P 1.323(18) . ?
C5A N1A 1.359(18) . ?
C5A N2A 1.403(18) . ?
C5A O1A 1.238(17) . ?
C5B N1B 1.332(18) . ?
C5B N2B 1.432(18) . ?
C5B O1B 1.246(17) . ?
C5C N1C 1.338(18) . ?
C5C N2C 1.392(18) . ?
C5C O1C 1.245(16) . ?
C5D N1D 1.340(18) . ?
C5D N2D 1.407(18) . ?
C5D O1D 1.249(16) . ?
C5E N1E 1.381(19) . ?
C5E N2E 1.40(2) . ?
C5E O1E 1.224(18) . ?
C5F N1F 1.371(18) . ?
C5F N2F 1.396(18) . ?
C5F O1F 1.230(16) . ?
C5G N1G 1.373(18) . ?
C5G N2G 1.396(18) . ?
C5G O1G 1.235(17) . ?
C5H N1H 1.376(19) . ?
C5H N2H 1.443(19) . ?
C5H O1H 1.202(17) . ?
C5I N1I 1.370(19) . ?
C5I N2I 1.381(19) . ?
C5I O1I 1.242(17) . ?
C5J N1J 1.346(18) . ?
C5J N2J 1.401(18) . ?
C5J O1J 1.236(17) . ?
C5K N1K 1.36(2) . ?
C5K N2K 1.433(18) . ?
C5K O1K 1.221(17) . ?
C5L N1L 1.354(18) . ?
C5L N2L 1.373(17) . ?
C5L O1L 1.252(16) . ?
C5M N1M 1.328(17) . ?
C5M N2M 1.395(18) . ?
C5M O1M 1.256(16) . ?
C5N N1N 1.375(18) . ?
C5N N2N 1.392(18) . ?
C5N O1N 1.210(15) . ?
C5O N1O 1.349(18) . ?
C5O N2O 1.405(17) . ?
C5O O1O 1.226(18) . ?
C5P N1P 1.349(18) . ?
C5P N2P 1.396(17) . ?
C5P O1P 1.248(16) . ?

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
Ag8 Ag1 Ag2 150.49(5) 1_455 . ?
N1A Ag1 Ag2 89.6(3) . . ?
N1A Ag1 Ag8 92.6(3) . 1_455 ?
N1A Ag1 N1B 164.7(5) . . ?
N1B Ag1 Ag2 84.7(3) . . ?
N1B Ag1 Ag8 85.6(3) . 1_455 ?
Ag3 Ag2 Ag1 164.20(6) . . ?
N1C Ag2 Ag1 95.5(3) . . ?
N1C Ag2 Ag3 85.3(3) . . ?
N1D Ag2 Ag1 83.8(3) . . ?
N1D Ag2 Ag3 92.3(3) . . ?
N1D Ag2 N1C 168.9(4) . . ?
Ag4 Ag3 Ag2 169.85(6) . . ?
N1E Ag3 Ag2 84.3(3) . . ?
N1E Ag3 Ag4 94.8(3) . . ?
N1F Ag3 Ag2 93.0(3) . . ?
N1F Ag3 Ag4 85.7(3) . . ?
N1F Ag3 N1E 167.4(5) . . ?
Ag3 Ag4 Ag5 149.71(6) . . ?
N1G Ag4 Ag3 90.3(3) . . ?
N1G Ag4 Ag5 92.6(3) . . ?
N1H Ag4 Ag3 85.7(3) . . ?
N1H Ag4 Ag5 85.8(3) . . ?
N1H Ag4 N1G 169.0(5) . . ?
Ag4 Ag5 Ag6 137.68(6) . . ?
N1I Ag5 Ag4 79.8(3) . . ?
N1I Ag5 Ag6 96.1(3) . . ?
N1I Ag5 N1J 177.3(4) . . ?
N1J Ag5 Ag4 98.0(3) . . ?
N1J Ag5 Ag6 86.5(3) . . ?
Ag7 Ag6 Ag5 125.44(5) . . ?
N1K Ag6 Ag5 96.2(3) . . ?
N1K Ag6 Ag7 84.9(3) . . ?
N1L Ag6 Ag5 84.6(3) . . ?
N1L Ag6 Ag7 97.1(3) . . ?
N1L Ag6 N1K 176.9(4) . . ?
Ag8 Ag7 Ag6 129.71(5) . . ?
N1M Ag7 Ag6 85.8(3) . . ?
N1M Ag7 Ag8 98.5(3) . . ?
N1N Ag7 Ag6 96.3(3) . . ?
N1N Ag7 Ag8 81.1(3) . . ?
N1N Ag7 N1M 177.5(4) . . ?
Ag1 Ag8 Ag7 140.57(5) 1_655 . ?
N1O Ag8 Ag1 80.3(3) . 1_655 ?
N1O Ag8 Ag7 93.2(3) . . ?
N1O Ag8 N1P 175.3(4) . . ?
N1P Ag8 Ag1 95.4(3) . 1_655 ?
N1P Ag8 Ag7 88.9(3) . . ?
C3A C2A N2A 122.3(17) . . ?
N2B C2B C3B 121.2(16) . . ?
C3C C2C N2C 121.1(16) . . ?
C3D C2D N2D 123.9(16) . . ?
C3E C2E N2E 123.1(17) . . ?
C3F C2F N2F 124.9(17) . . ?
N2G C2G C3G 121.2(15) . . ?
C3H C2H N2H 124.6(18) . . ?
C3I C2I N2I 122.6(16) . . ?
C3J C2J N2J 123.9(16) . . ?
C3K C2K N2K 121.7(16) . . ?
C3L C2L N2L 120.5(16) . . ?
C3M C2M N2M 120.5(15) . . ?
N2N C2N C3N 121.9(16) . . ?
N2O C2O C3O 121.7(17) . . ?
C3P C2P N2P 123.5(15) . . ?
C2A C3A C4A 117.1(16) . . ?
C2B C3B C4B 121.0(16) . . ?
C2C C3C C4C 118.7(17) . . ?
C2D C3D C4D 115.4(15) . . ?
C2E C3E C4E 118.4(16) . . ?
C2F C3F C4F 116.9(16) . . ?
C2G C3G C4G 118.7(15) . . ?
C2H C3H C4H 119(2) . . ?
C2I C3I C4I 117.5(16) . . ?
C2J C3J C4J 118.2(16) . . ?
C2K C3K C4K 121.0(17) . . ?
C2L C3L C4L 117.2(16) . . ?
C2M C3M C4M 119.7(16) . . ?
C2N C3N C4N 117.4(15) . . ?
C2O C3O C4O 117.7(16) . . ?
C2P C3P C4P 116.7(15) . . ?
N1A C4A C3A 122.0(15) . . ?
N1A C4A N3A 118.2(14) . . ?
N3A C4A C3A 119.7(14) . . ?
N1B C4B C3B 116.7(14) . . ?
N3B C4B C3B 123.8(16) . . ?
N3B C4B N1B 119.4(15) . . ?
N1C C4C C3C 119.8(16) . . ?
N3C C4C C3C 121.6(17) . . ?
N3C C4C N1C 118.5(17) . . ?
N1D C4D C3D 122.1(14) . . ?
N1D C4D N3D 118.4(14) . . ?
N3D C4D C3D 119.5(15) . . ?
N1E C4E C3E 118.2(14) . . ?
N3E C4E C3E 122.2(16) . . ?
N3E C4E N1E 119.6(15) . . ?
N1F C4F C3F 119.7(15) . . ?
N3F C4F C3F 121.6(15) . . ?
N3F C4F N1F 118.7(14) . . ?
N1G C4G C3G 119.7(14) . . ?
N3G C4G C3G 120.9(14) . . ?
N3G C4G N1G 119.3(14) . . ?
N1H C4H C3H 119.4(18) . . ?
N3H C4H C3H 122.3(18) . . ?
N3H C4H N1H 118.2(17) . . ?
N1I C4I C3I 119.9(14) . . ?
N3I C4I C3I 119.7(14) . . ?
N3I C4I N1I 120.3(13) . . ?
N1J C4J C3J 118.4(14) . . ?
N3J C4J C3J 122.4(15) . . ?
N3J C4J N1J 119.1(14) . . ?
N1K C4K C3K 117.7(14) . . ?
N3K C4K C3K 123.3(15) . . ?
N3K C4K N1K 118.9(14) . . ?
N1L C4L C3L 122.7(14) . . ?
N1L C4L N3L 118.5(14) . . ?
N3L C4L C3L 118.8(14) . . ?
N1M C4M C3M 120.5(14) . . ?
N3M C4M C3M 121.2(14) . . ?
N3M C4M N1M 118.3(13) . . ?
N1N C4N C3N 120.7(15) . . ?
N3N C4N C3N 121.5(14) . . ?
N3N C4N N1N 117.8(13) . . ?
N1O C4O C3O 120.0(15) . . ?
N3O C4O C3O 119.5(15) . . ?
N3O C4O N1O 120.5(15) . . ?
N1P C4P C3P 120.6(15) . . ?
N3P C4P C3P 118.4(14) . . ?
N3P C4P N1P 121.0(14) . . ?
N1A C5A N2A 118.2(14) . . ?
O1A C5A N1A 123.6(15) . . ?
O1A C5A N2A 118.2(14) . . ?
N1B C5B N2B 117.2(14) . . ?
O1B C5B N1B 125.2(15) . . ?
O1B C5B N2B 117.5(14) . . ?
N1C C5C N2C 119.0(13) . . ?
O1C C5C N1C 123.5(14) . . ?
O1C C5C N2C 117.5(14) . . ?
N1D C5D N2D 118.7(14) . . ?
O1D C5D N1D 125.0(15) . . ?
O1D C5D N2D 116.3(13) . . ?
N1E C5E N2E 115.9(14) . . ?
O1E C5E N1E 122.9(15) . . ?
O1E C5E N2E 121.1(15) . . ?
N1F C5F N2F 118.9(14) . . ?
O1F C5F N1F 122.0(14) . . ?
O1F C5F N2F 119.1(14) . . ?
N1G C5G N2G 117.5(13) . . ?
O1G C5G N1G 122.2(14) . . ?
O1G C5G N2G 120.3(14) . . ?
N1H C5H N2H 117.2(15) . . ?
O1H C5H N1H 125.0(15) . . ?
O1H C5H N2H 117.8(15) . . ?
N1I C5I N2I 117.8(14) . . ?
O1I C5I N1I 122.8(15) . . ?
O1I C5I N2I 119.4(15) . . ?
N1J C5J N2J 117.7(14) . . ?
O1J C5J N1J 124.3(14) . . ?
O1J C5J N2J 117.9(14) . . ?
N1K C5K N2K 117.9(14) . . ?
O1K C5K N1K 123.9(14) . . ?
O1K C5K N2K 118.2(15) . . ?
N1L C5L N2L 120.7(14) . . ?
O1L C5L N1L 121.3(14) . . ?
O1L C5L N2L 118.0(14) . . ?
N1M C5M N2M 120.0(13) . . ?
O1M C5M N1M 122.7(14) . . ?
O1M C5M N2M 117.3(13) . . ?
N1N C5N N2N 117.5(13) . . ?
O1N C5N N1N 121.8(14) . . ?
O1N C5N N2N 120.8(14) . . ?
N1O C5O N2O 116.9(15) . . ?
O1O C5O N1O 124.3(13) . . ?
O1O C5O N2O 118.6(15) . . ?
N1P C5P N2P 119.9(13) . . ?
O1P C5P N1P 121.8(14) . . ?
O1P C5P N2P 118.3(14) . . ?
F1 B1 F2 109.9(16) . . ?
F3 B1 F1 109.0(17) . . ?
F3 B1 F2 108.4(17) . . ?
F4 B1 F1 111.0(17) . . ?
F4 B1 F2 108.0(17) . . ?
F4 B1 F3 110.5(16) . . ?
F6 B2 F5 105.6(15) . . ?
F7 B2 F5 109.7(16) . . ?
F7 B2 F6 110.6(16) . . ?
F8 B2 F5 108.0(16) . . ?
F8 B2 F6 111.0(16) . . ?
F8 B2 F7 111.7(16) . . ?
F10 B3 F9 102.1(19) . . ?
F11 B3 F9 109(2) . . ?
F11 B3 F10 112.6(19) . . ?
F11 B3 F12 113.2(19) . . ?
F12 B3 F9 110.7(19) . . ?
F12 B3 F10 108.4(18) . . ?
F13 B4 F14 109.8(15) . . ?
F13 B4 F15 110.5(14) . . ?
F13 B4 F16 111.5(15) . . ?
F15 B4 F14 106.8(14) . . ?
F16 B4 F14 110.0(14) . . ?
F16 B4 F15 108.1(14) . . ?
F17 B5 F18 110.2(15) . . ?
F17 B5 F19 112.0(15) . . ?
F17 B5 F20 109.2(14) . . ?
F19 B5 F18 108.8(14) . . ?
F19 B5 F20 108.6(15) . . ?
F20 B5 F18 108.0(14) . . ?
F21 B6 F23 107.4(16) . . ?
F22 B6 F21 109.1(16) . . ?
F22 B6 F23 109.0(17) . . ?
F24 B6 F21 109.6(17) . . ?
F24 B6 F22 112.0(17) . . ?
F24 B6 F23 109.7(17) . . ?
C4A N1A Ag1 127.8(11) . . ?
C4A N1A C5A 119.7(14) . . ?
C5A N1A Ag1 112.0(10) . . ?
C4B N1B Ag1 127.6(10) . . ?
C5B N1B Ag1 108.6(10) . . ?
C5B N1B C4B 123.8(13) . . ?
C4C N1C Ag2 126.6(12) . . ?
C5C N1C Ag2 111.8(10) . . ?
C5C N1C C4C 121.5(14) . . ?
C4D N1D Ag2 127.8(10) . . ?
C4D N1D C5D 121.1(13) . . ?
C5D N1D Ag2 111.1(10) . . ?
C4E N1E Ag3 126.2(10) . . ?
C4E N1E C5E 123.4(13) . . ?
C5E N1E Ag3 110.4(10) . . ?
C4F N1F Ag3 125.7(10) . . ?
C4F N1F C5F 121.0(13) . . ?
C5F N1F Ag3 113.2(10) . . ?
C4G N1G Ag4 127.4(10) . . ?
C4G N1G C5G 121.4(12) . . ?
C5G N1G Ag4 111.2(9) . . ?
C4H N1H Ag4 128.8(12) . . ?
C4H N1H C5H 121.6(14) . . ?
C5H N1H Ag4 109.2(10) . . ?
C4I N1I Ag5 126.6(10) . . ?
C4I N1I C5I 121.5(13) . . ?
C5I N1I Ag5 111.4(10) . . ?
C4J N1J Ag5 125.5(10) . . ?
C5J N1J Ag5 112.3(10) . . ?
C5J N1J C4J 122.2(13) . . ?
C4K N1K Ag6 125.4(10) . . ?
C5K N1K Ag6 112.3(10) . . ?
C5K N1K C4K 122.1(13) . . ?
C4L N1L Ag6 127.4(10) . . ?
C4L N1L C5L 118.9(13) . . ?
C5L N1L Ag6 113.3(10) . . ?
C4M N1M Ag7 126.7(10) . . ?
C5M N1M Ag7 112.9(10) . . ?
C5M N1M C4M 120.3(13) . . ?
C4N N1N Ag7 125.5(10) . . ?
C4N N1N C5N 120.9(13) . . ?
C5N N1N Ag7 113.1(9) . . ?
C4O N1O Ag8 126.4(10) . . ?
C4O N1O C5O 122.3(13) . . ?
C5O N1O Ag8 110.7(10) . . ?
C4P N1P Ag8 124.7(10) . . ?
C4P N1P C5P 121.4(12) . . ?
C5P N1P Ag8 113.9(9) . . ?
C2A N2A C1A 122.4(14) . . ?
C2A N2A C5A 120.6(14) . . ?
C5A N2A C1A 116.9(13) . . ?
C2B N2B C1B 124.3(14) . . ?
C2B N2B C5B 120.0(14) . . ?
C5B N2B C1B 115.7(14) . . ?
C2C N2C C1C 121.8(14) . . ?
C2C N2C C5C 119.7(13) . . ?
C5C N2C C1C 118.4(13) . . ?
C2D N2D C1D 122.2(14) . . ?
C2D N2D C5D 118.8(13) . . ?
C5D N2D C1D 119.0(13) . . ?
C2E N2E C1E 124.5(15) . . ?
C2E N2E C5E 120.8(15) . . ?
C5E N2E C1E 114.6(14) . . ?
C2F N2F C1F 123.7(14) . . ?
C2F N2F C5F 118.5(14) . . ?
C5F N2F C1F 117.8(13) . . ?
C2G N2G C1G 122.6(13) . . ?
C2G N2G C5G 121.5(14) . . ?
C5G N2G C1G 115.9(13) . . ?
C2H N2H C1H 125.2(15) . . ?
C2H N2H C5H 118.2(15) . . ?
C5H N2H C1H 116.4(14) . . ?
C2I N2I C1I 121.6(14) . . ?
C2I N2I C5I 120.8(15) . . ?
C5I N2I C1I 117.4(14) . . ?
C2J N2J C1J 121.8(14) . . ?
C2J N2J C5J 119.4(14) . . ?
C5J N2J C1J 118.8(13) . . ?
C2K N2K C1K 124.1(13) . . ?
C2K N2K C5K 119.5(14) . . ?
C5K N2K C1K 116.3(13) . . ?
C2L N2L C1L 120.5(13) . . ?
C5L N2L C1L 119.5(13) . . ?
C5L N2L C2L 119.9(13) . . ?
C2M N2M C1M 122.3(13) . . ?
C2M N2M C5M 119.0(12) . . ?
C5M N2M C1M 118.6(13) . . ?
C2N N2N C1N 121.9(14) . . ?
C2N N2N C5N 121.6(14) . . ?
C5N N2N C1N 116.5(13) . . ?
C2O N2O C1O 121.8(14) . . ?
C2O N2O C5O 121.4(15) . . ?
C5O N2O C1O 116.7(15) . . ?
C2P N2P C1P 122.4(13) . . ?
C2P N2P C5P 117.8(13) . . ?
C5P N2P C1P 119.7(12) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.074 -0.008 0.132 188.3 85.4 ?
2 -0.074 0.492 0.368 188.3 86.5 ?
3 0.098 0.461 0.817 39.5 16.9 ?
4 0.168 0.178 0.739 10.2 0.0 ?
5 0.230 0.755 0.506 21.8 1.4 ?
6 0.270 0.245 0.006 21.8 1.4 ?
7 0.426 0.008 0.632 188.3 85.7 ?
8 0.332 0.822 0.239 10.2 0.0 ?
9 0.402 0.539 0.317 39.5 16.8 ?
10 0.574 0.508 0.868 188.3 86.2 ?
11 0.598 0.039 0.183 39.5 16.7 ?
12 0.668 0.322 0.261 10.2 0.0 ?
13 0.730 0.745 0.494 21.8 1.4 ?
14 0.770 0.255 -0.006 21.8 1.4 ?
15 0.832 0.678 0.761 10.2 0.0 ?
16 0.902 0.961 0.683 39.5 16.5 ?

# start Validation Reply Form
_vrf_PLAT201_Compound2           
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......
RESPONSE: The overall quality of the crystal was very poor and
and this results in a low diffraction.
;
_vrf_CHEMW03_Compound2           
;
PROBLEM: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.95 <> 1.05
RESPONSE: The crystal structure contains a percentage of voids
occupied by two disordered tetrafluoroborate anions.
We have used BYPASS routine to eliminate these molecules.
;
# end Validation Reply Form

_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_Compound3
_database_code_depnum_ccdc_archive 'CCDC 1847833'
_audit_update_record             
;
2018-06-07 deposited with the CCDC.
2018-11-05 downloaded from the CCDC.
;
_audit_creation_date             2018-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H112 Ag8 N48 O16, 7(Cl O4)'
_chemical_formula_sum            'C80 H112 Ag8 Cl8 N48 O48'
_chemical_formula_weight         3660.73
_chemical_absolute_configuration ?
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   21.9528(19)
_cell_length_b                   22.8449(16)
_cell_length_c                   26.174(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13126.3(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9252
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.432
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5157
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1448 before and 0.0979 after correction.
The Ratio of minimum to maximum transmission is 0.6923.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             7296
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1453
_diffrn_reflns_av_unetI/netI     0.1436
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            190510
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        23.791
_diffrn_reflns_theta_max         23.791
_diffrn_reflns_theta_min         2.155
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.841
_reflns_Friedel_fraction_full    0.961
_reflns_Friedel_fraction_max     0.961
_reflns_number_gt                16090
_reflns_number_total             19388
_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       'Bruker ApexII'
_computing_data_collection       'Bruker ApexII'
_computing_data_reduction        'Bruker ApexII'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         3.478
_refine_diff_density_min         -2.905
_refine_diff_density_rms         0.242
_refine_ls_abs_structure_details 
;
 Flack x determined using 6424 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.054(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1510
_refine_ls_number_reflns         19388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0767
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1020P)²+185.9486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.2051
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C2B(H2B), C2C(H2C), C2D(H2D), C2E(H2E), C2F(H2F), C2G(H2G),
 C2H(H2H), C2I(H2I), C2J(H2J), C2K(H2K), C2L(H2L), C2M(H2M), C2N(H2N), C2O(H2O),
  C2P(H2P), C3A(H3A), C3B(H3B), C3C(H3C), C3D(H3D), C3E(H3E), C3F(H3F),
 C3G(H3G), C3H(H3H), C3I(H3I), C3J(H3J), C3K(H3K), C3L(H3L), C3M(H3M), C3N(H3N),
  C3O(H3O), C3P(H3P)
2.b X=CH2 refined with riding coordinates:
 N3A(H3AA,H3AB), N3B(H3BA,H3BB), N3C(H3CA,H3CB), N3D(H3DA,H3DB), N3E(H3EA,
 H3EB), N3F(H3FA,H3FB), N3G(H3GA,H3GB), N3H(H3HA,H3HB), N3I(H3IA,H3IB),
 N3J(H3JA,H3JB), N3K(H3KA,H3KB), N3L(H3LA,H3LB), N3M(H3MA,H3MB), N3N(H3NA,H3NB),
  N3O(H3OA,H3OB), N3P(H3PA,H3PB)
2.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,
 H1DC), C1E(H1EA,H1EB,H1EC), C1F(H1FA,H1FB,H1FC), C1G(H1GA,H1GB,H1GC), C1H(H1HA,
 H1HB,H1HC), C1I(H1IA,H1IB,H1IC), C1J(H1JA,H1JB,H1JC), C1K(H1KA,H1KB,H1KC),
 C1L(H1LA,H1LB,H1LC), C1M(H1MA,H1MB,H1MC), C1N(H1NA,H1NB,H1NC), C1O(H1OA,H1OB,
 H1OC), C1P(H1PA,H1PB,H1PC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.94976(6) 0.50187(6) 0.10021(7) 0.0264(4) Uani 1 1 d . . . . .
Ag2 Ag 0.81456(7) 0.50097(7) 0.10348(7) 0.0310(4) Uani 1 1 d . . . . .
Ag3 Ag 0.68326(6) 0.48910(7) 0.09289(6) 0.0261(4) Uani 1 1 d . . . . .
Ag4 Ag 0.55860(6) 0.53071(6) 0.09684(6) 0.0196(4) Uani 1 1 d . . . . .
Ag5 Ag 0.44214(6) 0.49450(6) 0.14242(6) 0.0202(4) Uani 1 1 d . . . . .
Ag6 Ag 0.32807(6) 0.46385(6) 0.09243(6) 0.0193(3) Uani 1 1 d . . . . .
Ag7 Ag 0.20873(6) 0.52045(6) 0.09609(6) 0.0198(3) Uani 1 1 d . . . . .
Ag8 Ag 0.08325(7) 0.49753(7) 0.12491(6) 0.0256(4) Uani 1 1 d . . . . .
C1A C 1.0369(11) 0.3222(11) 0.2123(9) 0.034(6) Uiso 1 1 d . . . . .
H1AA H 1.011367 0.323169 0.242015 0.052 Uiso 1 1 calc GR . . . .
H1AB H 1.069315 0.350066 0.216054 0.052 Uiso 1 1 calc GR . . . .
H1AC H 1.053796 0.283665 0.208368 0.052 Uiso 1 1 calc GR . . . .
C1B C 0.8518(12) 0.6894(11) 0.1889(10) 0.042(7) Uani 1 1 d . . . . .
H1BA H 0.811469 0.674804 0.182845 0.063 Uiso 1 1 calc GR . . . .
H1BB H 0.850596 0.731260 0.191918 0.063 Uiso 1 1 calc GR . . . .
H1BC H 0.867532 0.672813 0.219904 0.063 Uiso 1 1 calc GR . . . .
C1C C 0.7564(15) 0.2741(11) 0.1282(12) 0.061(9) Uani 1 1 d . . . . .
H1CA H 0.768156 0.238837 0.145578 0.091 Uiso 1 1 calc GR . . . .
H1CB H 0.769828 0.272444 0.093375 0.091 Uiso 1 1 calc GR . . . .
H1CC H 0.712848 0.277958 0.129157 0.091 Uiso 1 1 calc GR . . . .
C1D C 0.8992(14) 0.5474(13) -0.0852(10) 0.055(8) Uani 1 1 d . . . . .
H1DA H 0.892749 0.569163 -0.116051 0.082 Uiso 1 1 calc GR . . . .
H1DB H 0.886638 0.507518 -0.090241 0.082 Uiso 1 1 calc GR . . . .
H1DC H 0.941622 0.548313 -0.076353 0.082 Uiso 1 1 calc GR . . . .
C1E C 0.7421(14) 0.5966(14) 0.2668(11) 0.056(8) Uani 1 1 d . . . . .
H1EA H 0.750922 0.591122 0.302424 0.084 Uiso 1 1 calc GR . . . .
H1EB H 0.715238 0.629452 0.262771 0.084 Uiso 1 1 calc GR . . . .
H1EC H 0.779228 0.603718 0.248546 0.084 Uiso 1 1 calc GR . . . .
C1F C 0.6344(12) 0.6353(11) -0.0630(10) 0.039(6) Uani 1 1 d . . . . .
H1FA H 0.643772 0.645800 -0.097637 0.059 Uiso 1 1 calc GR . . . .
H1FB H 0.650365 0.664519 -0.040279 0.059 Uiso 1 1 calc GR . . . .
H1FC H 0.591039 0.632812 -0.058871 0.059 Uiso 1 1 calc GR . . . .
C1G C 0.5351(12) 0.5634(11) 0.3011(10) 0.043(6) Uiso 1 1 d . . . . .
H1GA H 0.544691 0.587319 0.330184 0.064 Uiso 1 1 calc GR . . . .
H1GB H 0.555035 0.526209 0.304353 0.064 Uiso 1 1 calc GR . . . .
H1GC H 0.491812 0.557606 0.299397 0.064 Uiso 1 1 calc GR . . . .
C1H C 0.6010(13) 0.3192(11) 0.0141(12) 0.052(8) Uani 1 1 d . . . . .
H1HA H 0.592498 0.291836 -0.012810 0.078 Uiso 1 1 calc GR . . . .
H1HB H 0.584608 0.304840 0.045626 0.078 Uiso 1 1 calc GR . . . .
H1HC H 0.644319 0.324006 0.017353 0.078 Uiso 1 1 calc GR . . . .
C1I C 0.4593(11) 0.7056(10) 0.0505(9) 0.033(6) Uani 1 1 d . . . . .
H1IA H 0.456086 0.747274 0.054106 0.049 Uiso 1 1 calc GR . . . .
H1IB H 0.433778 0.692813 0.022836 0.049 Uiso 1 1 calc GR . . . .
H1IC H 0.500823 0.695225 0.043351 0.049 Uiso 1 1 calc GR . . . .
C1J C 0.4337(11) 0.2863(11) 0.0444(9) 0.037(6) Uani 1 1 d . . . . .
H1JA H 0.441354 0.245007 0.046189 0.056 Uiso 1 1 calc GR . . . .
H1JB H 0.456726 0.302924 0.016765 0.056 Uiso 1 1 calc GR . . . .
H1JC H 0.391098 0.293005 0.038733 0.056 Uiso 1 1 calc GR . . . .
C1K C 0.2998(12) 0.6796(10) 0.0145(10) 0.042(6) Uani 1 1 d . . . . .
H1KA H 0.300099 0.704201 -0.015271 0.062 Uiso 1 1 calc GR . . . .
H1KB H 0.325668 0.696274 0.040223 0.062 Uiso 1 1 calc GR . . . .
H1KC H 0.258943 0.676731 0.027402 0.062 Uiso 1 1 calc GR . . . .
C1L C 0.3400(12) 0.4210(12) 0.2948(10) 0.045(7) Uiso 1 1 d . . . . .
H1LA H 0.339692 0.391934 0.321284 0.067 Uiso 1 1 calc GR . . . .
H1LB H 0.310628 0.450800 0.302486 0.067 Uiso 1 1 calc GR . . . .
H1LC H 0.379845 0.438235 0.292648 0.067 Uiso 1 1 calc GR . . . .
C1M C 0.2452(11) 0.3699(10) -0.0624(9) 0.033(6) Uiso 1 1 d . . . . .
H1MA H 0.222386 0.340184 -0.044834 0.050 Uiso 1 1 calc GR . . . .
H1MB H 0.287310 0.367256 -0.052824 0.050 Uiso 1 1 calc GR . . . .
H1MC H 0.241369 0.364290 -0.098605 0.050 Uiso 1 1 calc GR . . . .
C1N C 0.1591(14) 0.4496(13) 0.2900(12) 0.057(8) Uiso 1 1 d . . . . .
H1NA H 0.177216 0.449426 0.323365 0.086 Uiso 1 1 calc GR . . . .
H1NB H 0.168194 0.413490 0.272904 0.086 Uiso 1 1 calc GR . . . .
H1NC H 0.115707 0.453808 0.293178 0.086 Uiso 1 1 calc GR . . . .
C1O C 0.0246(12) 0.4313(14) -0.0615(11) 0.053(8) Uani 1 1 d . . . . .
H1OA H 0.044968 0.465326 -0.074483 0.079 Uiso 1 1 calc GR . . . .
H1OB H -0.016509 0.441245 -0.052416 0.079 Uiso 1 1 calc GR . . . .
H1OC H 0.024167 0.401311 -0.087180 0.079 Uiso 1 1 calc GR . . . .
C1P C 0.1176(12) 0.7290(12) 0.1182(10) 0.044(6) Uiso 1 1 d . . . . .
H1PA H 0.110071 0.766088 0.134167 0.065 Uiso 1 1 calc GR . . . .
H1PB H 0.099592 0.728626 0.084760 0.065 Uiso 1 1 calc GR . . . .
H1PC H 0.160756 0.722871 0.115264 0.065 Uiso 1 1 calc GR . . . .
C2A C 0.9756(12) 0.2953(12) 0.1357(10) 0.041(6) Uiso 1 1 d . . . . .
H2A H 0.983365 0.256355 0.143680 0.049 Uiso 1 1 calc R . . . .
C2B C 0.9169(11) 0.7121(10) 0.1130(10) 0.036(6) Uani 1 1 d . . . . .
H2B H 0.908407 0.751721 0.116567 0.043 Uiso 1 1 calc R . . . .
C2C C 0.8118(14) 0.3193(12) 0.2000(11) 0.056(9) Uani 1 1 d . . . . .
H2C H 0.813157 0.282529 0.215270 0.067 Uiso 1 1 calc R . . . .
C2D C 0.8340(11) 0.6254(11) -0.0458(10) 0.040(6) Uani 1 1 d . . . . .
H2D H 0.837438 0.645502 -0.076529 0.048 Uiso 1 1 calc R . . . .
C2E C 0.6970(13) 0.5013(15) 0.2769(12) 0.063(8) Uani 1 1 d . . . . .
H2E H 0.701247 0.506619 0.311935 0.076 Uiso 1 1 calc R . . . .
C2F C 0.6869(11) 0.5437(11) -0.0887(10) 0.040(6) Uani 1 1 d . . . . .
H2F H 0.686207 0.556527 -0.122407 0.048 Uiso 1 1 calc R . . . .
C2G C 0.5739(11) 0.6505(12) 0.2525(10) 0.044(7) Uani 1 1 d . . . . .
H2G H 0.573167 0.672181 0.282571 0.053 Uiso 1 1 calc R . . . .
C2H C 0.5529(10) 0.3899(11) -0.0442(11) 0.041(7) Uani 1 1 d . . . . .
H2H H 0.553797 0.361304 -0.069449 0.050 Uiso 1 1 calc R . . . .
C2I C 0.4223(11) 0.7096(10) 0.1413(10) 0.037(6) Uani 1 1 d . . . . .
H2I H 0.421898 0.750296 0.140078 0.044 Uiso 1 1 calc R . . . .
C2J C 0.4674(12) 0.2816(9) 0.1347(10) 0.038(6) Uani 1 1 d . . . . .
H2J H 0.467885 0.241023 0.132117 0.046 Uiso 1 1 calc R . . . .
C2K C 0.3380(9) 0.6045(10) -0.0478(9) 0.029(5) Uani 1 1 d . . . . .
H2K H 0.334857 0.631981 -0.073902 0.034 Uiso 1 1 calc R . . . .
C2L C 0.3105(11) 0.3343(10) 0.2413(9) 0.034(6) Uani 1 1 d . . . . .
H2L H 0.309781 0.311510 0.270769 0.041 Uiso 1 1 calc R . . . .
C2M C 0.1974(9) 0.4641(10) -0.0867(9) 0.030(5) Uani 1 1 d . . . . .
H2M H 0.197297 0.452192 -0.120663 0.036 Uiso 1 1 calc R . . . .
C2N C 0.2021(11) 0.5513(13) 0.2803(11) 0.050(8) Uani 1 1 d . . . . .
H2N H 0.198222 0.554948 0.315535 0.060 Uiso 1 1 calc R . . . .
C2O C 0.0809(11) 0.3562(11) -0.0119(9) 0.033(5) Uiso 1 1 d . . . . .
H2O H 0.078457 0.331307 -0.039944 0.040 Uiso 1 1 calc R . . . .
C2P C 0.0550(11) 0.6956(9) 0.1901(9) 0.030(6) Uani 1 1 d . . . . .
H2P H 0.049401 0.734611 0.199154 0.036 Uiso 1 1 calc R . . . .
C3A C 0.9412(10) 0.3063(9) 0.0951(12) 0.037(6) Uani 1 1 d . . . . .
H3A H 0.924886 0.276302 0.075379 0.044 Uiso 1 1 calc R . . . .
C3B C 0.9534(10) 0.6946(10) 0.0762(10) 0.034(6) Uani 1 1 d . . . . .
H3B H 0.969767 0.722081 0.053922 0.040 Uiso 1 1 calc R . . . .
C3C C 0.8382(13) 0.3682(10) 0.2252(9) 0.041(7) Uani 1 1 d . . . . .
H3C H 0.854332 0.365224 0.257905 0.049 Uiso 1 1 calc R . . . .
C3D C 0.8016(10) 0.6498(10) -0.0089(10) 0.033(6) Uani 1 1 d . . . . .
H3D H 0.784771 0.687048 -0.011723 0.039 Uiso 1 1 calc R . . . .
C3E C 0.6752(14) 0.4511(13) 0.2623(11) 0.053(7) Uani 1 1 d . . . . .
H3E H 0.665979 0.421522 0.285506 0.063 Uiso 1 1 calc R . . . .
C3F C 0.7118(11) 0.4926(11) -0.0783(8) 0.034(5) Uani 1 1 d . . . . .
H3F H 0.727669 0.469068 -0.104089 0.041 Uiso 1 1 calc R . . . .
C3G C 0.5921(12) 0.6762(10) 0.2094(9) 0.035(6) Uani 1 1 d . . . . .
H3G H 0.605634 0.714762 0.209386 0.042 Uiso 1 1 calc R . . . .
C3H C 0.5312(10) 0.4438(10) -0.0558(8) 0.027(5) Uani 1 1 d . . . . .
H3H H 0.517963 0.452254 -0.088752 0.032 Uiso 1 1 calc R . . . .
C3I C 0.4061(11) 0.6810(10) 0.1846(9) 0.033(6) Uiso 1 1 d . . . . .
H3I H 0.394879 0.701507 0.213766 0.039 Uiso 1 1 calc R . . . .
C3J C 0.4816(11) 0.3074(10) 0.1798(11) 0.039(7) Uani 1 1 d . . . . .
H3J H 0.493157 0.285579 0.208204 0.047 Uiso 1 1 calc R . . . .
C3K C 0.3581(8) 0.5501(9) -0.0594(8) 0.018(5) Uani 1 1 d . . . . .
H3K H 0.371264 0.540692 -0.092137 0.022 Uiso 1 1 calc R . . . .
C3L C 0.2981(10) 0.3098(10) 0.1958(9) 0.029(5) Uiso 1 1 d . . . . .
H3L H 0.289133 0.270169 0.193138 0.035 Uiso 1 1 calc R . . . .
C3M C 0.1747(11) 0.5157(11) -0.0736(8) 0.036(6) Uani 1 1 d . . . . .
H3M H 0.158576 0.540230 -0.098554 0.043 Uiso 1 1 calc R . . . .
C3N C 0.2246(11) 0.5961(12) 0.2540(10) 0.040(6) Uiso 1 1 d . . . . .
H3N H 0.235600 0.630718 0.270224 0.048 Uiso 1 1 calc R . . . .
C3O C 0.1073(12) 0.3370(10) 0.0289(12) 0.046(7) Uani 1 1 d . . . . .
H3O H 0.122207 0.298972 0.030281 0.055 Uiso 1 1 calc R . . . .
C3P C 0.0273(10) 0.6534(9) 0.2179(9) 0.030(5) Uani 1 1 d . . . . .
H3P H 0.002773 0.661755 0.245883 0.036 Uiso 1 1 calc R . . . .
C4A C 0.9308(10) 0.3657(10) 0.0834(9) 0.030(5) Uiso 1 1 d . . . . .
C4B C 0.9684(11) 0.6340(10) 0.0697(10) 0.032(6) Uani 1 1 d . . . . .
C4C C 0.8386(10) 0.4214(10) 0.1982(9) 0.028(5) Uani 1 1 d . . . . .
C4D C 0.7946(10) 0.6133(9) 0.0367(8) 0.025(5) Uiso 1 1 d . . . . .
C4E C 0.6659(14) 0.4436(14) 0.2065(12) 0.054(8) Uiso 1 1 d . . . . .
C4F C 0.7136(10) 0.4745(10) -0.0254(8) 0.027(5) Uiso 1 1 d . . . . .
C4G C 0.5902(9) 0.6422(10) 0.1623(9) 0.029(6) Uani 1 1 d . . . . .
C4H C 0.5288(10) 0.4877(10) -0.0168(8) 0.027(5) Uiso 1 1 d . . . . .
C4I C 0.4068(10) 0.6212(9) 0.1841(8) 0.023(5) Uiso 1 1 d . . . . .
C4J C 0.4781(10) 0.3662(9) 0.1813(9) 0.027(5) Uani 1 1 d . . . . .
C4K C 0.3583(9) 0.5075(10) -0.0192(8) 0.027(5) Uiso 1 1 d . . . . .
C4L C 0.2991(9) 0.3465(9) 0.1517(8) 0.021(5) Uiso 1 1 d . . . . .
C4M C 0.1748(9) 0.5336(9) -0.0217(8) 0.021(4) Uiso 1 1 d . . . . .
C4N C 0.2316(11) 0.5892(11) 0.1990(10) 0.039(6) Uani 1 1 d . . . . .
C4O C 0.1132(10) 0.3749(10) 0.0714(8) 0.027(5) Uiso 1 1 d . . . . .
C4P C 0.0385(11) 0.5953(9) 0.2011(9) 0.030(5) Uani 1 1 d . . . . .
C5A C 0.9886(10) 0.3946(10) 0.1571(9) 0.028(5) Uiso 1 1 d . . . . .
C5B C 0.9014(10) 0.6150(10) 0.1417(9) 0.029(5) Uiso 1 1 d . . . . .
C5C C 0.7839(10) 0.3789(10) 0.1283(9) 0.028(5) Uani 1 1 d . . . . .
C5D C 0.8570(10) 0.5386(11) 0.0032(10) 0.036(6) Uani 1 1 d . . . . .
C5E C 0.7079(11) 0.5398(11) 0.1939(9) 0.032(5) Uiso 1 1 d . . . . .
C5F C 0.6616(8) 0.5584(8) -0.0002(7) 0.014(4) Uiso 1 1 d . . . . .
C5G C 0.5521(9) 0.5597(9) 0.2088(9) 0.025(5) Uani 1 1 d . . . . .
C5H C 0.5722(10) 0.4196(9) 0.0419(8) 0.023(5) Uiso 1 1 d . . . . .
C5I C 0.4430(8) 0.6152(8) 0.1028(9) 0.021(5) Uani 1 1 d . . . . .
C5J C 0.4457(10) 0.3743(10) 0.0980(10) 0.030(5) Uiso 1 1 d . . . . .
C5K C 0.3215(9) 0.5786(9) 0.0411(8) 0.020(4) Uiso 1 1 d . . . . .
C5L C 0.3272(10) 0.4276(10) 0.2004(9) 0.030(5) Uiso 1 1 d . . . . .
C5M C 0.2222(9) 0.4463(9) 0.0035(8) 0.023(5) Uani 1 1 d . . . . .
C5N C 0.1918(10) 0.4923(11) 0.2052(9) 0.034(5) Uiso 1 1 d . . . . .
C5O C 0.0587(10) 0.4482(10) 0.0241(9) 0.028(5) Uiso 1 1 d . . . . .
C5P C 0.0990(10) 0.6254(12) 0.1338(10) 0.039(7) Uani 1 1 d . . . . .
N1A N 0.9568(8) 0.4093(7) 0.1131(7) 0.026(5) Uani 1 1 d . . . . .
N1B N 0.9394(7) 0.5966(7) 0.1026(9) 0.031(5) Uani 1 1 d . . . . .
N1C N 0.8109(7) 0.4258(7) 0.1523(7) 0.022(4) Uani 1 1 d . . . . .
N1D N 0.8196(8) 0.5622(7) 0.0422(6) 0.021(4) Uiso 1 1 d . . . . .
N1E N 0.6832(8) 0.4860(8) 0.1750(8) 0.033(5) Uani 1 1 d . . . . .
N1F N 0.6870(7) 0.5082(7) 0.0119(6) 0.018(4) Uiso 1 1 d . . . . .
N1G N 0.5716(8) 0.5876(7) 0.1627(7) 0.025(4) Uani 1 1 d . . . . .
N1H N 0.5501(8) 0.4732(8) 0.0331(7) 0.026(4) Uiso 1 1 d . . . . .
N1I N 0.4251(7) 0.5883(7) 0.1465(8) 0.024(4) Uani 1 1 d . . . . .
N1J N 0.4590(8) 0.4001(7) 0.1422(7) 0.023(4) Uani 1 1 d . . . . .
N1K N 0.3395(7) 0.5244(7) 0.0292(6) 0.022(4) Uiso 1 1 d . . . . .
N1L N 0.3151(7) 0.4022(8) 0.1545(7) 0.024(4) Uani 1 1 d . . . . .
N1M N 0.1982(7) 0.4972(8) 0.0158(6) 0.022(4) Uani 1 1 d . . . . .
N1N N 0.2138(8) 0.5376(7) 0.1781(6) 0.020(4) Uiso 1 1 d . . . . .
N1O N 0.0862(9) 0.4290(8) 0.0672(9) 0.038(5) Uani 1 1 d . . . . .
N1P N 0.0734(8) 0.5809(8) 0.1614(7) 0.026(4) Uani 1 1 d . . . . .
N2A N 1.0002(8) 0.3371(8) 0.1664(7) 0.025(4) Uani 1 1 d . . . . .
N2B N 0.8915(8) 0.6731(7) 0.1460(8) 0.033(5) Uani 1 1 d . . . . .
N2C N 0.7850(10) 0.3258(9) 0.1543(9) 0.043(6) Uani 1 1 d . . . . .
N2D N 0.8618(10) 0.5745(10) -0.0419(8) 0.044(6) Uani 1 1 d . . . . .
N2E N 0.7140(11) 0.5462(10) 0.2475(7) 0.045(6) Uani 1 1 d . . . . .
N2F N 0.6618(8) 0.5788(8) -0.0512(7) 0.026(4) Uani 1 1 d . . . . .
N2G N 0.5562(8) 0.5930(8) 0.2538(7) 0.025(4) Uani 1 1 d . . . . .
N2H N 0.5725(9) 0.3772(7) 0.0015(8) 0.034(5) Uani 1 1 d . . . . .
N2I N 0.4395(8) 0.6768(8) 0.0985(8) 0.029(4) Uani 1 1 d . . . . .
N2J N 0.4524(8) 0.3143(7) 0.0932(8) 0.027(4) Uani 1 1 d . . . . .
N2K N 0.3222(9) 0.6207(8) 0.0008(8) 0.035(5) Uani 1 1 d . . . . .
N2L N 0.3243(9) 0.3928(8) 0.2445(7) 0.029(4) Uani 1 1 d . . . . .
N2M N 0.2215(8) 0.4277(8) -0.0485(7) 0.026(4) Uani 1 1 d . . . . .
N2N N 0.1850(9) 0.5016(11) 0.2585(8) 0.047(5) Uani 1 1 d . . . . .
N2O N 0.0566(10) 0.4099(10) -0.0164(8) 0.044(6) Uani 1 1 d . . . . .
N2P N 0.0909(8) 0.6823(7) 0.1491(7) 0.025(4) Uani 1 1 d . . . . .
N3A N 0.9015(9) 0.3814(9) 0.0420(8) 0.039(5) Uani 1 1 d . . . . .
H3AA H 0.898823 0.417837 0.033951 0.047 Uiso 1 1 calc R . . . .
H3AB H 0.884898 0.355309 0.022816 0.047 Uiso 1 1 calc R . . . .
N3B N 1.0041(8) 0.6167(9) 0.0340(8) 0.037(5) Uani 1 1 d . . . . .
H3BA H 1.010890 0.579971 0.029785 0.044 Uiso 1 1 calc R . . . .
H3BB H 1.021305 0.641912 0.014304 0.044 Uiso 1 1 calc R . . . .
N3C N 0.8643(9) 0.4674(8) 0.2189(8) 0.035(5) Uani 1 1 d . . . . .
H3CA H 0.863544 0.500462 0.203278 0.042 Uiso 1 1 calc R . . . .
H3CB H 0.881877 0.464494 0.248187 0.042 Uiso 1 1 calc R . . . .
N3D N 0.7633(9) 0.6345(8) 0.0754(9) 0.040(6) Uani 1 1 d . . . . .
H3DA H 0.759984 0.614576 0.103143 0.048 Uiso 1 1 calc R . . . .
H3DB H 0.746184 0.668225 0.072940 0.048 Uiso 1 1 calc R . . . .
N3E N 0.6447(9) 0.3989(10) 0.1852(8) 0.043(5) Uani 1 1 d . . . . .
H3EA H 0.642234 0.397409 0.152452 0.051 Uiso 1 1 calc R . . . .
H3EB H 0.632599 0.369761 0.203356 0.051 Uiso 1 1 calc R . . . .
N3F N 0.7373(9) 0.4244(9) -0.0137(8) 0.038(5) Uani 1 1 d . . . . .
H3FA H 0.736359 0.412228 0.017385 0.046 Uiso 1 1 calc R . . . .
H3FB H 0.754004 0.403289 -0.037012 0.046 Uiso 1 1 calc R . . . .
N3G N 0.6062(9) 0.6665(9) 0.1187(8) 0.038(5) Uani 1 1 d . . . . .
H3GA H 0.604367 0.646624 0.090828 0.046 Uiso 1 1 calc R . . . .
H3GB H 0.618475 0.702230 0.118092 0.046 Uiso 1 1 calc R . . . .
N3H N 0.5093(7) 0.5398(8) -0.0243(7) 0.023(4) Uani 1 1 d . . . . .
H3HA H 0.496713 0.550119 -0.054043 0.027 Uiso 1 1 calc R . . . .
H3HB H 0.508827 0.564591 0.000510 0.027 Uiso 1 1 calc R . . . .
N3I N 0.3902(8) 0.5892(8) 0.2281(7) 0.026(4) Uani 1 1 d . . . . .
H3IA H 0.392727 0.551635 0.228114 0.031 Uiso 1 1 calc R . . . .
H3IB H 0.377514 0.607282 0.254892 0.031 Uiso 1 1 calc R . . . .
N3J N 0.4904(9) 0.3951(9) 0.2264(8) 0.038(5) Uani 1 1 d . . . . .
H3JA H 0.500226 0.375605 0.253292 0.046 Uiso 1 1 calc R . . . .
H3JB H 0.488300 0.432675 0.227649 0.046 Uiso 1 1 calc R . . . .
N3K N 0.3770(8) 0.4553(8) -0.0279(7) 0.028(4) Uani 1 1 d . . . . .
H3KA H 0.377925 0.430136 -0.003466 0.034 Uiso 1 1 calc R . . . .
H3KB H 0.388495 0.445469 -0.058067 0.034 Uiso 1 1 calc R . . . .
N3L N 0.2884(8) 0.3239(8) 0.1052(7) 0.030(4) Uani 1 1 d . . . . .
H3LA H 0.292058 0.345452 0.078425 0.036 Uiso 1 1 calc R . . . .
H3LB H 0.277902 0.287752 0.102122 0.036 Uiso 1 1 calc R . . . .
N3M N 0.1534(8) 0.5867(8) -0.0076(7) 0.031(5) Uani 1 1 d . . . . .
H3MA H 0.154566 0.597165 0.023939 0.037 Uiso 1 1 calc R . . . .
H3MB H 0.138643 0.610066 -0.030225 0.037 Uiso 1 1 calc R . . . .
N3N N 0.2512(9) 0.6321(8) 0.1736(7) 0.033(5) Uani 1 1 d . . . . .
H3NA H 0.254015 0.629657 0.140870 0.040 Uiso 1 1 calc R . . . .
H3NB H 0.261882 0.663712 0.188952 0.040 Uiso 1 1 calc R . . . .
N3O N 0.1402(9) 0.3594(8) 0.1152(7) 0.033(5) Uani 1 1 d . . . . .
H3OA H 0.140561 0.383340 0.140638 0.039 Uiso 1 1 calc R . . . .
H3OB H 0.157087 0.325647 0.118031 0.039 Uiso 1 1 calc R . . . .
N3P N 0.0110(9) 0.5500(8) 0.2272(7) 0.036(5) Uani 1 1 d . . . . .
H3PA H 0.016809 0.514405 0.217688 0.043 Uiso 1 1 calc R . . . .
H3PB H -0.011912 0.557359 0.253086 0.043 Uiso 1 1 calc R . . . .
O1 O 0.9669(8) 0.1549(8) 0.1535(9) 0.056(5) Uani 1 1 d . . . . .
O1A O 1.0111(7) 0.4328(6) 0.1829(6) 0.028(4) Uani 1 1 d . . . . .
O1B O 0.8755(7) 0.5787(7) 0.1690(6) 0.034(4) Uani 1 1 d . . . . .
O1C O 0.7566(7) 0.3834(7) 0.0883(7) 0.035(4) Uani 1 1 d . . . . .
O1D O 0.8856(8) 0.4944(8) 0.0056(6) 0.045(4) Uani 1 1 d . . . . .
O1E O 0.7272(7) 0.5792(8) 0.1666(6) 0.040(4) Uani 1 1 d . . . . .
O1F O 0.6363(7) 0.5911(7) 0.0333(6) 0.033(4) Uani 1 1 d . . . . .
O1G O 0.5353(7) 0.5094(6) 0.2099(6) 0.030(3) Uani 1 1 d . . . . .
O1H O 0.5929(7) 0.4053(6) 0.0837(6) 0.032(4) Uani 1 1 d . . . . .
O1I O 0.4611(7) 0.5882(7) 0.0628(6) 0.034(4) Uani 1 1 d . . . . .
O1J O 0.4265(7) 0.4019(7) 0.0610(6) 0.032(4) Uani 1 1 d . . . . .
O1K O 0.3024(7) 0.5924(7) 0.0807(6) 0.030(4) Uani 1 1 d . . . . .
O1L O 0.3423(8) 0.4802(6) 0.2052(6) 0.037(4) Uani 1 1 d . . . . .
O1M O 0.2432(7) 0.4113(6) 0.0345(6) 0.025(3) Uani 1 1 d . . . . .
O1N O 0.1744(8) 0.4466(7) 0.1869(6) 0.038(4) Uani 1 1 d . . . . .
O1O O 0.0347(8) 0.4966(7) 0.0220(5) 0.036(4) Uani 1 1 d . . . . .
O1P O 0.1329(6) 0.6163(6) 0.0979(6) 0.027(3) Uani 1 1 d . . . . .
O2 O 0.8972(9) 0.0799(6) 0.1335(7) 0.044(4) Uani 1 1 d . . . . .
O3 O 0.8604(8) 0.1709(8) 0.1625(8) 0.050(5) Uani 1 1 d . . . . .
O4 O 0.9050(10) 0.1635(7) 0.0808(6) 0.051(5) Uani 1 1 d . . . . .
O5 O 0.6319(18) 0.1197(19) 0.1549(17) 0.157(15) Uiso 1 1 d . . . . .
O6 O 0.6519(16) 0.1986(15) 0.1968(14) 0.126(11) Uiso 1 1 d . . . . .
O7 O 0.6129(10) 0.2177(8) 0.1137(6) 0.056(5) Uani 1 1 d . . . . .
O8 O 0.5510(7) 0.1777(7) 0.1778(7) 0.038(4) Uani 1 1 d . . . . .
O9 O 0.4162(8) 0.1490(7) 0.0940(7) 0.044(4) Uani 1 1 d . . . . .
O10 O 0.3274(8) 0.0974(7) 0.1101(7) 0.050(5) Uani 1 1 d . . . . .
O11 O 0.3276(9) 0.1714(8) 0.0484(7) 0.053(5) Uani 1 1 d . . . . .
O12 O 0.3367(11) 0.1959(8) 0.1349(8) 0.061(6) Uani 1 1 d . . . . .
O13 O 0.1677(12) 0.1400(9) 0.1318(13) 0.099(10) Uani 1 1 d . . . . .
O14 O 0.1873(9) 0.2298(9) 0.1000(10) 0.078(7) Uani 1 1 d . . . . .
O15 O 0.1802(15) 0.2224(17) 0.1858(11) 0.137(14) Uani 1 1 d . . . . .
O16 O 0.0935(8) 0.2127(8) 0.1310(8) 0.055(5) Uani 1 1 d . . . . .
O17 O 1.0257(8) 0.8414(8) 0.1643(7) 0.045(5) Uani 1 1 d . . . . .
O18 O 0.9794(8) 0.9266(6) 0.1334(6) 0.034(4) Uani 1 1 d . . . . .
O19 O 0.9767(7) 0.8400(7) 0.0833(6) 0.033(4) Uani 1 1 d . . . . .
O20 O 0.9185(9) 0.8481(8) 0.1604(8) 0.051(5) Uani 1 1 d . . . . .
O21 O 0.7121(8) 0.8443(6) 0.0970(7) 0.044(4) Uani 1 1 d . . . . .
O22 O 0.6954(9) 0.7636(8) 0.1519(7) 0.049(5) Uani 1 1 d . . . . .
O23 O 0.7880(7) 0.7735(6) 0.1052(6) 0.032(4) Uani 1 1 d . . . . .
O24 O 0.6962(7) 0.7495(7) 0.0624(6) 0.038(4) Uani 1 1 d . . . . .
O25 O 0.3298(9) 0.8257(10) 0.1659(7) 0.058(5) Uani 1 1 d . . . . .
O26 O 0.2254(9) 0.8377(8) 0.1616(7) 0.053(5) Uani 1 1 d . . . . .
O27 O 0.2634(10) 0.7563(8) 0.2054(6) 0.053(5) Uani 1 1 d . . . . .
O28 O 0.2730(9) 0.7612(7) 0.1151(6) 0.046(5) Uani 1 1 d . . . . .
Cl1 Cl 0.9069(3) 0.1428(2) 0.1337(2) 0.0307(13) Uani 1 1 d . . . . .
Cl2 Cl 0.6101(3) 0.1868(4) 0.1629(2) 0.057(2) Uani 1 1 d . . . . .
Cl3 Cl 0.3530(3) 0.1523(2) 0.0983(3) 0.0353(13) Uani 1 1 d . . . . .
Cl4 Cl 0.1563(3) 0.2003(2) 0.1377(3) 0.0414(15) Uani 1 1 d . . . . .
Cl5 Cl 0.9746(3) 0.8629(2) 0.1356(2) 0.0291(12) Uani 1 1 d . . . . .
Cl6 Cl 0.7230(3) 0.7843(2) 0.1039(2) 0.0308(13) Uani 1 1 d . . . . .
Cl7 Cl 0.2726(3) 0.7960(2) 0.1626(2) 0.0322(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 2.969(2) . ?
Ag1 Ag8 3.003(2) 1_655 ?
Ag1 N1A 2.148(16) . ?
Ag1 N1B 2.178(16) . ?
Ag2 Ag3 2.908(2) . ?
Ag2 N1C 2.143(17) . ?
Ag2 N1D 2.131(17) . ?
Ag3 Ag4 2.899(2) . ?
Ag3 N1E 2.15(2) . ?
Ag3 N1F 2.166(15) . ?
Ag4 Ag5 2.940(2) . ?
Ag4 N1G 2.178(19) . ?
Ag4 N1H 2.132(18) . ?
Ag5 Ag6 2.911(2) . ?
Ag5 N1I 2.177(16) . ?
Ag5 N1J 2.189(17) . ?
Ag6 Ag7 2.923(2) . ?
Ag6 N1K 2.170(17) . ?
Ag6 N1L 2.169(19) . ?
Ag7 Ag8 2.904(2) . ?
Ag7 N1M 2.180(17) . ?
Ag7 N1N 2.186(16) . ?
Ag8 N1O 2.18(2) . ?
Ag8 N1P 2.142(17) . ?
C1A N2A 1.49(3) . ?
C1B N2B 1.47(3) . ?
C1C N2C 1.50(3) . ?
C1D N2D 1.53(3) . ?
C1E N2E 1.40(4) . ?
C1F N2F 1.46(3) . ?
C1G N2G 1.49(3) . ?
C1H N2H 1.50(3) . ?
C1I N2I 1.48(3) . ?
C1J N2J 1.49(3) . ?
C1K N2K 1.48(3) . ?
C1L N2L 1.51(3) . ?
C1M N2M 1.46(3) . ?
C1N N2N 1.55(4) . ?
C1O N2O 1.46(3) . ?
C1P N2P 1.46(3) . ?
C2A C3A 1.33(4) . ?
C2A N2A 1.36(3) . ?
C2B C3B 1.31(3) . ?
C2B N2B 1.36(3) . ?
C2C C3C 1.42(4) . ?
C2C N2C 1.34(3) . ?
C2D C3D 1.32(3) . ?
C2D N2D 1.32(3) . ?
C2E C3E 1.30(4) . ?
C2E N2E 1.34(4) . ?
C2F C3F 1.32(3) . ?
C2F N2F 1.38(3) . ?
C2G C3G 1.33(4) . ?
C2G N2G 1.37(3) . ?
C2H C3H 1.35(3) . ?
C2H N2H 1.30(3) . ?
C2I C3I 1.35(3) . ?
C2I N2I 1.40(3) . ?
C2J C3J 1.36(4) . ?
C2J N2J 1.36(3) . ?
C2K C3K 1.35(3) . ?
C2K N2K 1.37(3) . ?
C2L C3L 1.34(3) . ?
C2L N2L 1.37(3) . ?
C2M C3M 1.32(3) . ?
C2M N2M 1.40(3) . ?
C2N C3N 1.33(4) . ?
C2N N2N 1.32(3) . ?
C2O C3O 1.29(4) . ?
C2O N2O 1.34(3) . ?
C2P C3P 1.35(3) . ?
C2P N2P 1.37(3) . ?
C3A C4A 1.41(3) . ?
C3B C4B 1.43(3) . ?
C3C C4C 1.40(3) . ?
C3D C4D 1.47(3) . ?
C3E C4E 1.48(4) . ?
C3F C4F 1.45(3) . ?
C3G C4G 1.46(3) . ?
C3H C4H 1.43(3) . ?
C3I C4I 1.37(3) . ?
C3J C4J 1.35(3) . ?
C3K C4K 1.43(3) . ?
C3L C4L 1.43(3) . ?
C3M C4M 1.42(3) . ?
C3N C4N 1.46(4) . ?
C3O C4O 1.41(3) . ?
C3P C4P 1.42(3) . ?
C4A N1A 1.39(3) . ?
C4A N3A 1.31(3) . ?
C4B N1B 1.37(3) . ?
C4B N3B 1.28(3) . ?
C4C N1C 1.35(3) . ?
C4C N3C 1.31(3) . ?
C4D N1D 1.30(3) . ?
C4D N3D 1.32(3) . ?
C4E N1E 1.33(4) . ?
C4E N3E 1.25(4) . ?
C4F N1F 1.37(3) . ?
C4F N3F 1.29(3) . ?
C4G N1G 1.31(3) . ?
C4G N3G 1.32(3) . ?
C4H N1H 1.43(3) . ?
C4H N3H 1.28(3) . ?
C4I N1I 1.30(3) . ?
C4I N3I 1.41(3) . ?
C4J N1J 1.35(3) . ?
C4J N3J 1.38(3) . ?
C4K N1K 1.39(3) . ?
C4K N3K 1.28(3) . ?
C4L N1L 1.32(3) . ?
C4L N3L 1.34(3) . ?
C4M N1M 1.39(3) . ?
C4M N3M 1.35(3) . ?
C4N N1N 1.36(3) . ?
C4N N3N 1.26(3) . ?
C4O N1O 1.38(3) . ?
C4O N3O 1.34(3) . ?
C4P N1P 1.33(3) . ?
C4P N3P 1.38(3) . ?
C5A N1A 1.39(3) . ?
C5A N2A 1.36(3) . ?
C5A O1A 1.21(3) . ?
C5B N1B 1.39(3) . ?
C5B N2B 1.35(3) . ?
C5B O1B 1.23(3) . ?
C5C N1C 1.38(3) . ?
C5C N2C 1.39(3) . ?
C5C O1C 1.21(3) . ?
C5D N1D 1.42(3) . ?
C5D N2D 1.44(3) . ?
C5D O1D 1.19(3) . ?
C5E N1E 1.43(3) . ?
C5E N2E 1.42(3) . ?
C5E O1E 1.22(3) . ?
C5F N1F 1.31(3) . ?
C5F N2F 1.41(3) . ?
C5F O1F 1.28(2) . ?
C5G N1G 1.43(3) . ?
C5G N2G 1.40(3) . ?
C5G O1G 1.21(2) . ?
C5H N1H 1.34(3) . ?
C5H N2H 1.43(3) . ?
C5H O1H 1.23(3) . ?
C5I N1I 1.36(3) . ?
C5I N2I 1.41(3) . ?
C5I O1I 1.28(3) . ?
C5J N1J 1.33(3) . ?
C5J N2J 1.39(3) . ?
C5J O1J 1.23(3) . ?
C5K N1K 1.34(3) . ?
C5K N2K 1.43(3) . ?
C5K O1K 1.16(2) . ?
C5L N1L 1.36(3) . ?
C5L N2L 1.40(3) . ?
C5L O1L 1.25(3) . ?
C5M N1M 1.32(3) . ?
C5M N2M 1.43(3) . ?
C5M O1M 1.23(2) . ?
C5N N1N 1.35(3) . ?
C5N N2N 1.42(3) . ?
C5N O1N 1.21(3) . ?
C5O N1O 1.35(3) . ?
C5O N2O 1.38(3) . ?
C5O O1O 1.23(3) . ?
C5P N1P 1.37(3) . ?
C5P N2P 1.37(3) . ?
C5P O1P 1.22(3) . ?
O1 Cl1 1.441(19) . ?
O2 Cl1 1.453(16) . ?
O3 Cl1 1.421(19) . ?
O4 Cl1 1.464(17) . ?
O5 Cl2 1.62(4) . ?
O6 Cl2 1.30(4) . ?
O7 Cl2 1.469(18) . ?
O8 Cl2 1.370(17) . ?
O9 Cl3 1.396(18) . ?
O10 Cl3 1.410(18) . ?
O11 Cl3 1.485(19) . ?
O12 Cl3 1.428(19) . ?
O13 Cl4 1.41(2) . ?
O14 Cl4 1.38(2) . ?
O15 Cl4 1.45(2) . ?
O16 Cl4 1.42(2) . ?
O17 Cl5 1.437(17) . ?
O18 Cl5 1.461(16) . ?
O19 Cl5 1.466(16) . ?
O20 Cl5 1.434(19) . ?
O21 Cl6 1.405(16) . ?
O22 Cl6 1.473(18) . ?
O23 Cl6 1.448(15) . ?
O24 Cl6 1.470(16) . ?
O25 Cl7 1.43(2) . ?
O26 Cl7 1.407(18) . ?
O27 Cl7 1.455(18) . ?
O28 Cl7 1.476(16) . ?

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
Ag2 Ag1 Ag8 165.72(9) . 1_655 ?
N1A Ag1 Ag2 93.5(5) . . ?
N1A Ag1 Ag8 82.2(5) . 1_655 ?
N1A Ag1 N1B 169.2(8) . . ?
N1B Ag1 Ag2 84.4(4) . . ?
N1B Ag1 Ag8 97.4(4) . 1_655 ?
Ag3 Ag2 Ag1 171.32(9) . . ?
N1C Ag2 Ag1 93.5(4) . . ?
N1C Ag2 Ag3 86.8(4) . . ?
N1D Ag2 Ag1 85.5(5) . . ?
N1D Ag2 Ag3 92.3(5) . . ?
N1D Ag2 N1C 167.7(7) . . ?
Ag4 Ag3 Ag2 154.37(8) . . ?
N1E Ag3 Ag2 84.7(5) . . ?
N1E Ag3 Ag4 88.6(5) . . ?
N1E Ag3 N1F 170.0(7) . . ?
N1F Ag3 Ag2 92.1(4) . . ?
N1F Ag3 Ag4 90.3(4) . . ?
Ag3 Ag4 Ag5 138.00(7) . . ?
N1G Ag4 Ag3 95.8(4) . . ?
N1G Ag4 Ag5 87.8(4) . . ?
N1H Ag4 Ag3 81.5(5) . . ?
N1H Ag4 Ag5 93.9(5) . . ?
N1H Ag4 N1G 177.2(7) . . ?
Ag6 Ag5 Ag4 129.31(7) . . ?
N1I Ag5 Ag4 83.9(4) . . ?
N1I Ag5 Ag6 96.3(4) . . ?
N1I Ag5 N1J 177.3(7) . . ?
N1J Ag5 Ag4 97.4(5) . . ?
N1J Ag5 Ag6 84.7(5) . . ?
Ag5 Ag6 Ag7 130.54(7) . . ?
N1K Ag6 Ag5 95.1(4) . . ?
N1K Ag6 Ag7 81.2(4) . . ?
N1L Ag6 Ag5 86.1(4) . . ?
N1L Ag6 Ag7 98.3(4) . . ?
N1L Ag6 N1K 178.7(6) . . ?
Ag8 Ag7 Ag6 141.17(7) . . ?
N1M Ag7 Ag6 87.5(4) . . ?
N1M Ag7 Ag8 96.1(4) . . ?
N1M Ag7 N1N 175.1(6) . . ?
N1N Ag7 Ag6 93.8(4) . . ?
N1N Ag7 Ag8 79.9(4) . . ?
Ag7 Ag8 Ag1 149.77(8) . 1_455 ?
N1O Ag8 Ag1 84.4(5) . 1_455 ?
N1O Ag8 Ag7 85.5(5) . . ?
N1P Ag8 Ag1 88.2(5) . 1_455 ?
N1P Ag8 Ag7 93.0(5) . . ?
N1P Ag8 N1O 162.2(8) . . ?
C3A C2A N2A 124(2) . . ?
C3B C2B N2B 121(2) . . ?
N2C C2C C3C 120(2) . . ?
C3D C2D N2D 124(3) . . ?
C3E C2E N2E 128(3) . . ?
C3F C2F N2F 122(2) . . ?
C3G C2G N2G 122(2) . . ?
N2H C2H C3H 122(2) . . ?
C3I C2I N2I 119(2) . . ?
C3J C2J N2J 121(2) . . ?
C3K C2K N2K 122.5(19) . . ?
C3L C2L N2L 120(2) . . ?
C3M C2M N2M 119(2) . . ?
C3N C2N N2N 123(3) . . ?
C3O C2O N2O 124(2) . . ?
C3P C2P N2P 121(2) . . ?
C2A C3A C4A 117(2) . . ?
C2B C3B C4B 121(2) . . ?
C4C C3C C2C 117(2) . . ?
C2D C3D C4D 114(2) . . ?
C2E C3E C4E 116(3) . . ?
C2F C3F C4F 118(2) . . ?
C2G C3G C4G 118(2) . . ?
C2H C3H C4H 119(2) . . ?
C2I C3I C4I 118(2) . . ?
C4J C3J C2J 116(2) . . ?
C2K C3K C4K 117.5(19) . . ?
C2L C3L C4L 118(2) . . ?
C2M C3M C4M 120(2) . . ?
C2N C3N C4N 118(2) . . ?
C2O C3O C4O 119(2) . . ?
C2P C3P C4P 115(2) . . ?
N1A C4A C3A 120(2) . . ?
N3A C4A C3A 122(2) . . ?
N3A C4A N1A 118(2) . . ?
N1B C4B C3B 115(2) . . ?
N3B C4B C3B 122(2) . . ?
N3B C4B N1B 123(2) . . ?
N1C C4C C3C 121(2) . . ?
N3C C4C C3C 119(2) . . ?
N3C C4C N1C 120.1(19) . . ?
N1D C4D C3D 124(2) . . ?
N1D C4D N3D 118(2) . . ?
N3D C4D C3D 118(2) . . ?
N1E C4E C3E 119(3) . . ?
N3E C4E C3E 126(3) . . ?
N3E C4E N1E 115(3) . . ?
N1F C4F C3F 121(2) . . ?
N3F C4F C3F 119(2) . . ?
N3F C4F N1F 120(2) . . ?
N1G C4G C3G 121(2) . . ?
N3G C4G C3G 120(2) . . ?
N3G C4G N1G 119(2) . . ?
C3H C4H N1H 119(2) . . ?
N3H C4H C3H 124(2) . . ?
N3H C4H N1H 117.8(19) . . ?
C3I C4I N3I 121(2) . . ?
N1I C4I C3I 126(2) . . ?
N1I C4I N3I 113.4(18) . . ?
C3J C4J N1J 125(2) . . ?
C3J C4J N3J 120(2) . . ?
N1J C4J N3J 115.7(19) . . ?
N1K C4K C3K 118.7(19) . . ?
N3K C4K C3K 120.3(19) . . ?
N3K C4K N1K 121(2) . . ?
N1L C4L C3L 122(2) . . ?
N1L C4L N3L 117.9(19) . . ?
N3L C4L C3L 120.3(19) . . ?
N1M C4M C3M 120.3(19) . . ?
N3M C4M C3M 121(2) . . ?
N3M C4M N1M 118.4(18) . . ?
N1N C4N C3N 118(2) . . ?
N3N C4N C3N 118(2) . . ?
N3N C4N N1N 124(2) . . ?
N1O C4O C3O 117(2) . . ?
N3O C4O C3O 124(2) . . ?
N3O C4O N1O 120(2) . . ?
N1P C4P C3P 125(2) . . ?
N1P C4P N3P 117.0(19) . . ?
N3P C4P C3P 118(2) . . ?
N2A C5A N1A 118(2) . . ?
O1A C5A N1A 120(2) . . ?
O1A C5A N2A 121(2) . . ?
N2B C5B N1B 117(2) . . ?
O1B C5B N1B 120(2) . . ?
O1B C5B N2B 122(2) . . ?
N1C C5C N2C 117(2) . . ?
O1C C5C N1C 123(2) . . ?
O1C C5C N2C 120(2) . . ?
N1D C5D N2D 115(2) . . ?
O1D C5D N1D 126(2) . . ?
O1D C5D N2D 119(2) . . ?
N2E C5E N1E 118(2) . . ?
O1E C5E N1E 124(2) . . ?
O1E C5E N2E 118(2) . . ?
N1F C5F N2F 120.9(17) . . ?
O1F C5F N1F 122.0(17) . . ?
O1F C5F N2F 117.1(17) . . ?
N2G C5G N1G 116.5(17) . . ?
O1G C5G N1G 122(2) . . ?
O1G C5G N2G 121(2) . . ?
N1H C5H N2H 119.5(19) . . ?
O1H C5H N1H 122(2) . . ?
O1H C5H N2H 118.4(19) . . ?
N1I C5I N2I 120.1(19) . . ?
O1I C5I N1I 124.2(18) . . ?
O1I C5I N2I 115.7(19) . . ?
N1J C5J N2J 119(2) . . ?
O1J C5J N1J 122(2) . . ?
O1J C5J N2J 118(2) . . ?
N1K C5K N2K 116.7(18) . . ?
O1K C5K N1K 124.5(19) . . ?
O1K C5K N2K 118.7(19) . . ?
N1L C5L N2L 118(2) . . ?
O1L C5L N1L 123(2) . . ?
O1L C5L N2L 118(2) . . ?
N1M C5M N2M 119.6(18) . . ?
O1M C5M N1M 124(2) . . ?
O1M C5M N2M 116.1(19) . . ?
N1N C5N N2N 116(2) . . ?
O1N C5N N1N 125(2) . . ?
O1N C5N N2N 119(2) . . ?
N1O C5O N2O 117(2) . . ?
O1O C5O N1O 121(2) . . ?
O1O C5O N2O 122(2) . . ?
N2P C5P N1P 120(2) . . ?
O1P C5P N1P 122(2) . . ?
O1P C5P N2P 118(2) . . ?
C4A N1A Ag1 126.1(15) . . ?
C4A N1A C5A 120.1(18) . . ?
C5A N1A Ag1 113.8(14) . . ?
C4B N1B Ag1 123.6(16) . . ?
C4B N1B C5B 123.7(19) . . ?
C5B N1B Ag1 112.6(15) . . ?
C4C N1C Ag2 125.0(14) . . ?
C4C N1C C5C 122.8(18) . . ?
C5C N1C Ag2 111.6(14) . . ?
C4D N1D Ag2 130.7(15) . . ?
C4D N1D C5D 120.5(19) . . ?
C5D N1D Ag2 108.8(14) . . ?
C4E N1E Ag3 130.2(18) . . ?
C4E N1E C5E 121(2) . . ?
C5E N1E Ag3 108.6(14) . . ?
C4F N1F Ag3 126.8(14) . . ?
C5F N1F Ag3 113.3(12) . . ?
C5F N1F C4F 119.9(17) . . ?
C4G N1G Ag4 127.0(16) . . ?
C4G N1G C5G 122(2) . . ?
C5G N1G Ag4 111.2(13) . . ?
C4H N1H Ag4 127.0(14) . . ?
C5H N1H Ag4 113.4(14) . . ?
C5H N1H C4H 119.3(19) . . ?
C4I N1I Ag5 131.2(15) . . ?
C4I N1I C5I 117.7(17) . . ?
C5I N1I Ag5 110.7(14) . . ?
C4J N1J Ag5 128.1(14) . . ?
C5J N1J Ag5 113.5(14) . . ?
C5J N1J C4J 118.3(18) . . ?
C4K N1K Ag6 123.6(14) . . ?
C5K N1K Ag6 112.3(13) . . ?
C5K N1K C4K 123.8(18) . . ?
C4L N1L Ag6 128.1(15) . . ?
C4L N1L C5L 120.8(19) . . ?
C5L N1L Ag6 111.0(14) . . ?
C4M N1M Ag7 125.1(13) . . ?
C5M N1M Ag7 114.2(14) . . ?
C5M N1M C4M 120.4(17) . . ?
C4N N1N Ag7 124.5(15) . . ?
C5N N1N Ag7 111.2(14) . . ?
C5N N1N C4N 124.1(19) . . ?
C4O N1O Ag8 127.2(17) . . ?
C5O N1O Ag8 109.4(15) . . ?
C5O N1O C4O 123(2) . . ?
C4P N1P Ag8 128.7(15) . . ?
C4P N1P C5P 118(2) . . ?
C5P N1P Ag8 112.6(16) . . ?
C2A N2A C1A 122(2) . . ?
C2A N2A C5A 120(2) . . ?
C5A N2A C1A 117.8(19) . . ?
C2B N2B C1B 124.2(19) . . ?
C5B N2B C1B 114(2) . . ?
C5B N2B C2B 122(2) . . ?
C2C N2C C1C 120(2) . . ?
C2C N2C C5C 123(2) . . ?
C5C N2C C1C 117(2) . . ?
C2D N2D C1D 123(2) . . ?
C2D N2D C5D 122(2) . . ?
C5D N2D C1D 114(2) . . ?
C1E N2E C5E 119(2) . . ?
C2E N2E C1E 123(2) . . ?
C2E N2E C5E 118(2) . . ?
C2F N2F C1F 122(2) . . ?
C2F N2F C5F 118.7(18) . . ?
C5F N2F C1F 119.4(18) . . ?
C2G N2G C1G 123(2) . . ?
C2G N2G C5G 121(2) . . ?
C5G N2G C1G 115.6(18) . . ?
C2H N2H C1H 122(2) . . ?
C2H N2H C5H 121.6(19) . . ?
C5H N2H C1H 116(2) . . ?
C2I N2I C1I 121.4(18) . . ?
C2I N2I C5I 119.0(19) . . ?
C5I N2I C1I 119.4(18) . . ?
C2J N2J C1J 121.2(18) . . ?
C2J N2J C5J 120(2) . . ?
C5J N2J C1J 118.3(19) . . ?
C2K N2K C1K 123.7(19) . . ?
C2K N2K C5K 120.5(18) . . ?
C5K N2K C1K 115.5(19) . . ?
C2L N2L C1L 121.4(19) . . ?
C2L N2L C5L 120.7(19) . . ?
C5L N2L C1L 117.8(19) . . ?
C2M N2M C1M 119.5(18) . . ?
C2M N2M C5M 120.4(18) . . ?
C5M N2M C1M 120.1(18) . . ?
C2N N2N C1N 122(2) . . ?
C2N N2N C5N 121(2) . . ?
C5N N2N C1N 116(2) . . ?
C2O N2O C1O 125(2) . . ?
C2O N2O C5O 120(2) . . ?
C5O N2O C1O 115(2) . . ?
C2P N2P C1P 120.3(18) . . ?
C2P N2P C5P 121.0(18) . . ?
C5P N2P C1P 118.5(19) . . ?
O1 Cl1 O2 108.9(11) . . ?
O1 Cl1 O4 107.7(12) . . ?
O2 Cl1 O4 108.2(10) . . ?
O3 Cl1 O1 112.3(12) . . ?
O3 Cl1 O2 110.1(11) . . ?
O3 Cl1 O4 109.6(12) . . ?
O6 Cl2 O5 94(2) . . ?
O6 Cl2 O7 117.8(19) . . ?
O6 Cl2 O8 120.2(18) . . ?
O7 Cl2 O5 109.2(18) . . ?
O8 Cl2 O5 100.0(17) . . ?
O8 Cl2 O7 111.2(12) . . ?
O9 Cl3 O10 111.4(11) . . ?
O9 Cl3 O11 108.6(12) . . ?
O9 Cl3 O12 109.9(13) . . ?
O10 Cl3 O11 107.7(12) . . ?
O10 Cl3 O12 112.0(12) . . ?
O12 Cl3 O11 107.0(12) . . ?
O13 Cl4 O15 112(2) . . ?
O13 Cl4 O16 110.8(13) . . ?
O14 Cl4 O13 108.2(17) . . ?
O14 Cl4 O15 105.8(18) . . ?
O14 Cl4 O16 107.1(13) . . ?
O16 Cl4 O15 112.8(18) . . ?
O17 Cl5 O18 107.7(11) . . ?
O17 Cl5 O19 110.1(10) . . ?
O18 Cl5 O19 108.5(9) . . ?
O20 Cl5 O17 110.6(12) . . ?
O20 Cl5 O18 108.4(10) . . ?
O20 Cl5 O19 111.5(11) . . ?
O21 Cl6 O22 110.6(11) . . ?
O21 Cl6 O23 109.7(10) . . ?
O21 Cl6 O24 111.3(11) . . ?
O23 Cl6 O22 109.4(11) . . ?
O23 Cl6 O24 108.7(10) . . ?
O24 Cl6 O22 107.0(10) . . ?
O25 Cl7 O27 111.8(12) . . ?
O25 Cl7 O28 107.5(12) . . ?
O26 Cl7 O25 109.1(13) . . ?
O26 Cl7 O27 109.6(12) . . ?
O26 Cl7 O28 110.6(12) . . ?
O27 Cl7 O28 108.3(10) . . ?

_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 -0.030 0.158 0.624 136.9 48.8 ?
2 0.030 0.658 0.876 136.9 49.2 ?
3 0.099 0.048 0.185 46.8 20.8 ?
4 0.172 0.315 0.261 10.2 2.4 ?
5 0.238 0.744 0.496 21.0 6.1 ?
6 0.262 0.256 -0.004 21.0 6.1 ?
7 0.328 0.685 0.761 10.2 2.4 ?
8 0.401 -0.048 0.685 46.8 20.7 ?
9 0.470 0.342 0.376 136.9 48.6 ?
10 0.530 0.842 0.124 136.9 48.5 ?
11 0.599 0.452 0.815 46.8 21.1 ?
12 0.672 0.185 0.739 10.2 2.4 ?
13 0.738 0.756 0.504 21.0 6.1 ?
14 0.762 0.244 0.004 21.0 6.1 ?
15 0.828 0.815 0.239 10.2 2.4 ?
16 0.901 0.548 0.315 46.8 21.1 ?

# start Validation Reply Form
_vrf_PLAT201_Compound3           
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......
RESPONSE: The overall quality of the crystal was very poor and
and this results in a low diffraction.
;
_vrf_CHEMW03_Compound3           
;
PROBLEM: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.95 <> 1.05
RESPONSE: The crystal structure contains a percentage of voids
occupied by one perchlorate anion. We have used BYPASS routine
to eliminate this molecule.
;
# end Validation Reply Form

_olex2_submission_special_instructions 'No special instructions were received'
