# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_i41
_database_code_depnum_ccdc_archive 'CCDC 1058723'



_audit_update_record             
;
2016-01-25 deposited with the CCDC.
2016-02-03 downloaded from the CCDC.
;


# start Validation Reply Form



_vrf_PLAT430_ALERT_2_A_data_ja2010_157_0m 
;

RESPONSE:

Caused by disordered nitrate group 

;



_vrf_PLAT230_ALERT_2_B_data_ja2010_157_0m 
;

RESPONSE:

Caused by disordered pyyrolidine group 

;



_vrf_PLAT306_ALERT_2_B_data_ja2010_157_0m 
;

RESPONSE:

Hydrogen atoms of partially disordered crystal water

molecules could be located properly. Thus we preferred

to refine only the oxygen atoms. 

;



_vrf_PLAT430_ALERT_2_B_data_ja2010_157_0m 
;

RESPONSE:

Due to the missing hydrogen atoms of the crystal water 

molecules. The structure contains chains of alternating

nitrate and water molecules - all affected by a certain

degree of disorder.

;



_vrf_PLAT780_ALERT_1_B_data_ja2010_157_0m 
;

RESPONSE:

Due to the disorder of nitrates, non-localizable hydrogen

atoms and a high variability of the AgL2-NO3 units in the

huge unit cell. There is no easy way to describe the 

structure in a simple model.

;



_vrf_PLAT241_ALERT_2_C_data_ja2010_157_0m 
;

RESPONSE:

Caused by the flexibility of the AgL2 units; the effect is too

small to be treated by a disorder model - it is better 

described by the size and form of the displacement elipsoids.

;





_vrf_PLAT242_ALERT_2_C_data_ja2010_157_0m 
;

RESPONSE:

The center of these nitrate ions is not affected

by the rotational disorder of the oxygen atoms, thus

the U's of the nitrogen atoms is significantly lower

than those of the oxygen atoms.

;





_vrf_PLAT244_ALERT_4_C_data_ja2010_157_0m 
;

RESPONSE:

Caused by disorder in the pyrrolidine rings.

;





_vrf_PLAT411_ALERT_2_C_data_ja2010_157_0m 

;

RESPONSE:

Caused by disorder in the pyrrolidine rings.

;



_vrf_PLAT430_ALERT_2_C_data_ja2010_157_0m 
;

RESPONSE:

Due to the missing hydrogen atoms of the crystal water 

molecules. The structure contains chains of alternating

nitrate and water molecules - all affected by a certain

degree of disorder.

;



_vrf_PLAT042_ALERT_1_G_data_ja2010_157_0m 
;

RESPONSE:

Caused by the high variability of the AgL2NO3, NO3 units,

which is not reflected by the simple algorithm of checkCIF.

;



_vrf_PLAT300_ALERT_4_G_data_ja2010_157_0m 
;

RESPONSE:

The occupancies of the three oxygen atoms of each disordered

nitrate group had to be contrained for the refinement.

;



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C36 H48 Ag2 N9 O3, 4(C18 H24 Ag N4), 5(N O3), 3(O H2)'
_chemical_formula_sum            'C108 H150 Ag6 N30 O21'
_chemical_formula_weight         2851.75

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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41'
_symmetry_space_group_name_Hall  'I 4bw'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'

_cell_length_a                   24.5154(14)
_cell_length_b                   24.5154(14)
_cell_length_c                   76.118(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     45747(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9768
_cell_measurement_theta_min      2.639
_cell_measurement_theta_max      29.5105

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             23232
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6189
_exptl_absorpt_correction_T_max  0.8895
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            171055
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -93
_diffrn_reflns_limit_l_max       88
_diffrn_reflns_theta_min         1.07
_diffrn_reflns_theta_max         26.00
_reflns_number_total             42838
_reflns_number_gt                36247
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND 3.1, MERCURY 3.1.1'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0258P)²+86.5752P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(1)
_refine_ls_number_reflns         42838
_refine_ls_number_parameters     3013
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0693
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.903237(16) 0.100025(16) 0.176673(5) 0.03024(9) Uani 1 1 d . . .
Ag2 Ag 0.603366(18) 0.116389(18) 0.065898(5) 0.04109(12) Uani 1 1 d . . .
Ag3 Ag 0.607612(14) 0.113475(14) 0.233896(4) 0.02831(8) Uani 1 1 d . . .
Ag4 Ag 0.61966(2) 0.40104(2) 0.142495(5) 0.05458(14) Uani 1 1 d . . .
Ag5 Ag 0.397195(18) 0.385273(17) 0.084917(5) 0.03407(10) Uani 1 1 d . . .
Ag6 Ag 0.399541(14) 0.108061(14) 0.151566(4) 0.02674(8) Uani 1 1 d . . .
Ag7 Ag 0.377925(19) 0.100043(19) 0.008745(5) 0.04646(12) Uani 1 1 d . . .
Ag8 Ag 0.397937(15) 0.403249(15) 0.224252(4) 0.02614(9) Uani 1 1 d . . .
Ag9 Ag 0.385064(18) 0.603007(19) 0.312615(5) 0.04118(12) Uani 1 1 d . . .
Ag10 Ag 0.107806(15) 0.390675(14) 0.164192(4) 0.02998(9) Uani 1 1 d . . .
Ag11 Ag 0.108804(14) 0.595851(13) 0.247883(4) 0.02549(8) Uani 1 1 d . . .
Ag12 Ag 0.11510(2) 0.397186(19) 0.336331(5) 0.04275(12) Uani 1 1 d . . .
O1 O 0.71616(15) 0.29407(15) 0.13868(5) 0.0533(11) Uani 1 1 d . . .
O2 O 0.75681(15) 0.25587(15) 0.21395(5) 0.0457(11) Uani 1 1 d . . .
O3 O 0.71567(13) 0.21045(13) 0.23489(4) 0.0337(8) Uani 1 1 d . . .
O4 O 0.77410(13) 0.27434(14) 0.24136(4) 0.0336(8) Uani 1 1 d . . .
O5 O 0.5000 0.0000 -0.01163(5) 0.0301(12) Uani 1 2 d S . .
O6 O 0.46090(13) 0.02105(13) 0.01280(4) 0.0364(8) Uani 1 1 d . . .
O7 O 0.5097(3) 0.4892(3) 0.06520(7) 0.026(2) Uani 0.50 1 d P . .
O8 O 0.47505(16) 0.46327(14) 0.08910(4) 0.0395(10) Uani 1 1 d . . .
O9 O 0.52185(15) 0.03873(14) 0.06230(4) 0.0379(9) Uani 1 1 d . . .
O10 O 0.5000 0.0000 0.08687(6) 0.0436(14) Uani 1 2 d S . .
O11 O 0.53933(14) 0.47887(13) 0.13768(4) 0.0391(8) Uani 1 1 d . . .
O12 O 0.5000 0.5000 0.16195(6) 0.0354(12) Uani 1 2 d S . .
O13 O 0.47845(14) 0.03817(13) 0.14561(4) 0.0453(9) Uani 1 1 d . . .
O14 O 0.5000 0.0000 0.16986(6) 0.0438(14) Uani 1 2 d S . .
O15 O 0.53167(12) 0.03110(11) 0.22889(4) 0.0306(7) Uani 1 1 d . . .
O16 O 0.5000 0.0000 0.25347(5) 0.0309(12) Uani 1 2 d S . .
O17 O 0.46282(14) 0.52395(15) 0.30646(5) 0.0385(9) Uani 1 1 d . . .
O18 O 0.5000 0.5000 0.33070(7) 0.0633(19) Uani 1 2 d S . .
O19 O 0.0000 0.5000 0.14523(6) 0.0349(12) Uani 1 2 d S . .
O20 O 0.03027(12) 0.46764(13) 0.16971(4) 0.0336(8) Uani 1 1 d . . .
O21 O 0.0000 0.5000 0.22996(7) 0.0514(15) Uani 1 2 d S . .
O22 O 0.04012(15) 0.51816(15) 0.25395(5) 0.0572(11) Uani 1 1 d . . .
O23 O 0.29377(14) 0.20791(13) 0.01148(4) 0.0412(9) Uani 1 1 d . . .
O24 O 0.25550(14) 0.23599(17) -0.01236(4) 0.0492(10) Uani 1 1 d . . .
O25 O 0.23845(14) 0.27652(14) 0.01235(5) 0.0415(9) Uani 1 1 d . . .
O26 O 0.22013(17) 0.22416(17) 0.08746(6) 0.0642(9) Uani 1 1 d D . .
O29 O 0.4676(3) 0.5112(3) 0.23719(9) 0.0421(19) Uani 0.50 1 d P . .
O30 O 0.27409(15) 0.71728(15) 0.31410(5) 0.0468(8) Uani 1 1 d D . .
O32 O 0.27877(13) 0.22974(14) 0.16044(5) 0.0397(9) Uani 1 1 d . . .
O33 O 0.21113(13) 0.28655(13) 0.16280(4) 0.0303(8) Uani 1 1 d . . .
O34 O 0.24921(14) 0.25277(13) 0.18583(5) 0.0465(12) Uani 1 1 d . . .
O35 O 0.0000 0.5000 0.31731(6) 0.0368(13) Uani 1 2 d S . .
O36 O 0.03936(17) 0.48027(16) 0.34176(5) 0.0481(11) Uani 1 1 d . . .
O37 O 0.76933(19) 0.22407(16) 0.14090(6) 0.0643(13) Uani 1 1 d . . .
O39 O 0.73968(17) 0.26415(19) 0.16361(5) 0.0626(12) Uani 1 1 d . . .
O41 O 0.4658(3) 0.0080(3) -0.08515(10) 0.0427(19) Uani 0.50 1 d P . .
O43 O 0.2061(2) 0.2565(2) 0.04631(7) 0.1102(19) Uani 1 1 d . . .
O44 O 0.2490(3) 0.7154(3) 0.35510(8) 0.133(2) Uani 1 1 d . . .
O45 O 0.31842(17) 0.27473(18) 0.21574(5) 0.0708(13) Uani 1 1 d . . .
O46 O 0.77371(17) 0.18316(18) 0.18560(6) 0.0737(13) Uani 1 1 d . . .
O47 O 0.2804(2) 0.7469(2) 0.27378(6) 0.0964(17) Uani 1 1 d . . .
O48 O 0.2471(2) 0.1990(2) 0.12817(7) 0.1070(18) Uani 1 1 d . . .
N1 N 0.90972(16) 0.12819(16) 0.20297(5) 0.0305(10) Uani 1 1 d . . .
N2 N 0.93097(14) 0.20079(14) 0.25235(4) 0.0230(8) Uani 1 1 d . . .
N3 N 0.88768(15) 0.08966(16) 0.14921(5) 0.0275(9) Uani 1 1 d . . .
N4 N 0.84359(14) 0.07757(15) 0.09643(5) 0.0272(9) Uani 1 1 d . . .
N5 N 0.61686(18) 0.11384(18) 0.09331(6) 0.0350(11) Uani 1 1 d . . .
N6 N 0.66240(15) 0.08549(16) 0.14534(5) 0.0247(9) Uani 1 1 d . . .
N7 N 0.59600(17) 0.13164(17) 0.03859(5) 0.0302(11) Uani 1 1 d . . .
N8 N 0.56758(16) 0.18835(16) -0.01206(5) 0.0246(9) Uani 1 1 d . . .
N9 N 0.59938(14) 0.13128(14) 0.20695(4) 0.0253(8) Uani 1 1 d . . .
N10 N 0.56871(14) 0.19352(14) 0.15688(4) 0.0233(8) Uani 1 1 d . . .
N11 N 0.62418(15) 0.10518(15) 0.26095(5) 0.0284(9) Uani 1 1 d . . .
N12 N 0.67644(15) 0.07668(15) 0.31220(5) 0.0216(9) Uani 1 1 d . . .
N13 N 0.63478(18) 0.40555(18) 0.11507(5) 0.0364(11) Uani 1 1 d . . .
N14 N 0.69634(14) 0.42914(15) 0.06465(5) 0.0246(9) Uani 1 1 d . . .
N15 N 0.61892(19) 0.38864(17) 0.16996(5) 0.0402(12) Uani 1 1 d . . .
N16 N 0.59349(15) 0.33727(15) 0.22161(4) 0.0254(9) Uani 1 1 d . . .
N17 N 0.38282(18) 0.39026(17) 0.05759(5) 0.0281(10) Uani 1 1 d . . .
N18 N 0.34094(15) 0.41511(16) 0.00494(5) 0.0235(9) Uani 1 1 d . . .
N19 N 0.40510(18) 0.36819(17) 0.11198(5) 0.0300(11) Uani 1 1 d . . .
N20 N 0.43323(16) 0.30630(16) 0.16231(5) 0.0234(9) Uani 1 1 d . . .
N21 N 0.40494(14) 0.12872(15) 0.12447(5) 0.0247(8) Uani 1 1 d . . .
N22 N 0.42870(14) 0.19007(13) 0.07388(4) 0.0221(8) Uani 1 1 d . . .
N23 N 0.38181(14) 0.10200(14) 0.17886(5) 0.0228(8) Uani 1 1 d . . .
N24 N 0.32292(14) 0.07556(15) 0.22957(5) 0.0201(8) Uani 1 1 d . . .
N25 N 0.37921(17) 0.11150(16) -0.01873(5) 0.0325(10) Uani 1 1 d . . .
N26 N 0.39991(14) 0.15807(14) -0.07091(4) 0.0242(8) Uani 1 1 d . . .
N27 N 0.36305(18) 0.09346(18) 0.03593(5) 0.0335(11) Uani 1 1 d . . .
N28 N 0.30190(14) 0.06631(14) 0.08630(5) 0.0231(8) Uani 1 1 d . . .
N29 N 0.37008(15) 0.41048(15) 0.19771(5) 0.0237(9) Uani 1 1 d . B .
N30 N 0.30137(14) 0.43105(14) 0.14816(5) 0.0222(8) Uani 1 1 d . B .
N31 N 0.40923(16) 0.38643(16) 0.25123(5) 0.0256(10) Uani 1 1 d . B .
N32 N 0.42545(15) 0.33883(14) 0.30392(4) 0.0246(8) Uani 1 1 d . B .
N33 N 0.36457(17) 0.59356(18) 0.28586(5) 0.0326(11) Uani 1 1 d . . .
N34 N 0.30213(16) 0.56454(17) 0.23560(5) 0.0261(10) Uani 1 1 d . . .
N35 N 0.39544(17) 0.62015(17) 0.33967(5) 0.0276(10) Uani 1 1 d . . .
N36 N 0.42796(15) 0.66813(15) 0.39132(5) 0.0223(9) Uani 1 1 d . . .
N37 N 0.09986(14) 0.37454(15) 0.13704(4) 0.0241(8) Uani 1 1 d . . .
N38 N 0.07558(15) 0.32485(15) 0.08513(5) 0.0235(9) Uani 1 1 d . . .
N39 N 0.12704(14) 0.39647(14) 0.19106(4) 0.0225(8) Uani 1 1 d . . .
N40 N 0.18991(15) 0.42100(14) 0.24157(4) 0.0242(8) Uani 1 1 d . . .
N41 N 0.10420(14) 0.61594(14) 0.22093(4) 0.0218(8) Uani 1 1 d . . .
N42 N 0.08531(15) 0.67372(15) 0.16964(5) 0.0213(9) Uani 1 1 d . . .
N43 N 0.12983(14) 0.59084(15) 0.27490(4) 0.0231(8) Uani 1 1 d . . .
N44 N 0.19169(14) 0.56986(14) 0.32562(4) 0.0225(8) Uani 1 1 d . . .
N45 N 0.10617(19) 0.38000(19) 0.30929(5) 0.0341(11) Uani 1 1 d . . .
N46 N 0.07470(16) 0.33135(15) 0.25769(5) 0.0225(9) Uani 1 1 d . . .
N47 N 0.13423(19) 0.40691(19) 0.36330(5) 0.0351(11) Uani 1 1 d . . .
N48 N 0.19591(15) 0.43899(16) 0.41349(5) 0.0216(9) Uani 1 1 d . . .
N49 N 0.74134(15) 0.26098(17) 0.14765(6) 0.0287(9) Uani 1 1 d . . .
N50 N 0.74856(14) 0.24643(14) 0.23027(6) 0.0255(10) Uani 1 1 d . . .
N51 N 0.5000 0.0000 0.00462(6) 0.0236(12) Uani 1 2 d S . .
N52 N 0.5000 0.5000 0.08117(7) 0.0292(15) Uani 1 2 d S . .
N53 N 0.5000 0.0000 0.07034(7) 0.0264(14) Uani 1 2 d S . .
N54 N 0.5000 0.5000 0.14567(7) 0.0296(13) Uani 1 2 d S . .
N55 N 0.5000 0.0000 0.15342(7) 0.0195(12) Uani 1 2 d S . .
N56 N 0.5000 0.0000 0.23731(7) 0.0209(13) Uani 1 2 d S . .
N57 N 0.5000 0.5000 0.31480(7) 0.0256(14) Uani 1 2 d S . .
N58 N 0.0000 0.5000 0.16163(7) 0.0232(13) Uani 1 2 d S . .
N59 N 0.0000 0.5000 0.24617(7) 0.0235(13) Uani 1 2 d S . .
N60 N 0.26241(16) 0.24054(16) 0.00403(5) 0.0251(9) Uani 1 1 d . . .
N61 N 0.5000 0.5000 0.22483(7) 0.0252(12) Uani 1 2 d S . .
N63 N 0.0000 0.5000 0.33372(8) 0.0293(15) Uani 1 2 d S . .
N65 N 0.24640(16) 0.25663(15) 0.16979(6) 0.0292(11) Uani 1 1 d . . .
N66 N 0.5000 0.0000 -0.07354(7) 0.0309(14) Uani 1 2 d S . .
O42A O 0.5228(3) 0.0317(3) -0.06252(11) 0.077(2) Uani 0.570(7) 1 d P A 3
O42B O 0.5447(5) 0.0097(5) -0.07434(16) 0.077(2) Uani 0.430(7) 1 d P . 4
O27A O 0.4542(3) 0.4905(3) 0.22447(12) 0.0451(14) Uani 0.469(5) 1 d P B 5
O27B O 0.4751(3) 0.4668(3) 0.21395(9) 0.0451(14) Uani 0.531(5) 1 d P B 6
N62A N 0.2528(7) 0.2597(7) 0.08934(17) 0.0642(9) Uani 0.446(5) 1 d PD C 7
O28B O 0.2485(4) 0.2543(4) 0.10654(14) 0.0670(18) Uani 0.446(5) 1 d PD C 7
O40A O 0.2847(4) 0.2947(4) 0.08442(15) 0.0642(9) Uani 0.446(5) 1 d PD C 7
N62B N 0.2528(6) 0.2614(6) 0.08768(14) 0.0642(9) Uani 0.554(5) 1 d PD C 8
O28A O 0.2610(3) 0.2855(3) 0.10282(12) 0.0670(18) Uani 0.554(5) 1 d PD C 8
O40B O 0.2718(3) 0.2751(3) 0.07390(12) 0.0642(9) Uani 0.554(5) 1 d PD C 8
N64A N 0.2352(4) 0.7510(4) 0.31207(11) 0.0468(8) Uani 0.544(4) 1 d PD D 9
O31B O 0.2161(3) 0.7762(3) 0.32568(11) 0.0629(17) Uani 0.544(4) 1 d PD D 9
O38A O 0.2113(3) 0.7587(3) 0.29791(12) 0.077(2) Uani 0.544(4) 1 d PD D 9
N64B N 0.2434(4) 0.7499(4) 0.31875(12) 0.0468(8) Uani 0.456(4) 1 d PD D 10
O31A O 0.2481(4) 0.7552(4) 0.33489(12) 0.0629(17) Uani 0.456(4) 1 d PD D 10
O38B O 0.2093(4) 0.7757(4) 0.31102(17) 0.077(2) Uani 0.456(4) 1 d PD D 10
C1 C 0.94470(18) 0.10670(18) 0.21529(5) 0.0263(10) Uani 1 1 d . . .
H1 H 0.9649 0.0750 0.2123 0.032 Uiso 1 1 calc R . .
C2 C 0.95196(19) 0.12874(18) 0.23177(6) 0.0238(11) Uani 1 1 d . . .
H2 H 0.9762 0.1118 0.2398 0.029 Uiso 1 1 calc R . .
C3 C 0.92350(17) 0.17643(17) 0.23674(6) 0.0230(10) Uani 1 1 d . . .
C4 C 0.88634(18) 0.19705(19) 0.22409(5) 0.0252(11) Uani 1 1 d . . .
H4 H 0.8645 0.2280 0.2268 0.030 Uiso 1 1 calc R . .
C5 C 0.88191(19) 0.17249(19) 0.20811(6) 0.0302(11) Uani 1 1 d . . .
H5 H 0.8571 0.1880 0.1999 0.036 Uiso 1 1 calc R . .
C6 C 0.96923(18) 0.18210(17) 0.26571(5) 0.0245(10) Uani 1 1 d . . .
H6A H 1.0053 0.1737 0.2605 0.029 Uiso 1 1 calc R . .
H6B H 0.9553 0.1493 0.2718 0.029 Uiso 1 1 calc R . .
C7 C 0.9728(2) 0.2303(2) 0.27817(7) 0.0425(13) Uani 1 1 d . . .
H7A H 0.9786 0.2178 0.2904 0.051 Uiso 1 1 calc R . .
H7B H 1.0033 0.2547 0.2748 0.051 Uiso 1 1 calc R . .
C8 C 0.9190(2) 0.2595(2) 0.27650(6) 0.0434(13) Uani 1 1 d . . .
H8A H 0.9232 0.2988 0.2791 0.052 Uiso 1 1 calc R . .
H8B H 0.8917 0.2439 0.2847 0.052 Uiso 1 1 calc R . .
C9 C 0.90177(18) 0.25081(17) 0.25768(6) 0.0280(10) Uani 1 1 d . . .
H9A H 0.8618 0.2458 0.2568 0.034 Uiso 1 1 calc R . .
H9B H 0.9126 0.2822 0.2503 0.034 Uiso 1 1 calc R . .
C10 C 0.91054(18) 0.05348(19) 0.13870(5) 0.0282(10) Uani 1 1 d . . .
H10 H 0.9370 0.0297 0.1436 0.034 Uiso 1 1 calc R . .
C11 C 0.89894(17) 0.04756(18) 0.12111(5) 0.0264(10) Uani 1 1 d . . .
H11 H 0.9173 0.0208 0.1143 0.032 Uiso 1 1 calc R . .
C12 C 0.85900(19) 0.0822(2) 0.11323(6) 0.0249(11) Uani 1 1 d . . .
C13 C 0.83685(18) 0.12244(18) 0.12451(6) 0.0294(11) Uani 1 1 d . . .
H13 H 0.8118 0.1484 0.1200 0.035 Uiso 1 1 calc R . .
C14 C 0.85123(18) 0.1244(2) 0.14195(6) 0.0310(11) Uani 1 1 d . . .
H14 H 0.8349 0.1513 0.1492 0.037 Uiso 1 1 calc R . .
C15 C 0.8617(2) 0.0351(2) 0.08437(6) 0.0325(12) Uani 1 1 d . . .
H15A H 0.8652 -0.0003 0.0905 0.039 Uiso 1 1 calc R . .
H15B H 0.8973 0.0447 0.0791 0.039 Uiso 1 1 calc R . .
C16 C 0.8172(2) 0.0328(2) 0.07046(6) 0.0412(13) Uani 1 1 d . . .
H16A H 0.8327 0.0236 0.0588 0.049 Uiso 1 1 calc R . .
H16B H 0.7892 0.0054 0.0736 0.049 Uiso 1 1 calc R . .
C17 C 0.7936(2) 0.0892(2) 0.07045(6) 0.0404(13) Uani 1 1 d . . .
H17A H 0.8137 0.1129 0.0622 0.049 Uiso 1 1 calc R . .
H17B H 0.7547 0.0882 0.0669 0.049 Uiso 1 1 calc R . .
C18 C 0.7989(2) 0.1102(2) 0.08886(6) 0.0333(13) Uani 1 1 d . . .
H18A H 0.8082 0.1495 0.0889 0.040 Uiso 1 1 calc R . .
H18B H 0.7647 0.1048 0.0955 0.040 Uiso 1 1 calc R . .
C19 C 0.6559(2) 0.1432(2) 0.10109(6) 0.0308(12) Uani 1 1 d . . .
H19 H 0.6743 0.1701 0.0944 0.037 Uiso 1 1 calc R . .
C20 C 0.6709(2) 0.1362(2) 0.11839(6) 0.0276(12) Uani 1 1 d . . .
H20 H 0.6988 0.1584 0.1233 0.033 Uiso 1 1 calc R . .
C21 C 0.64528(19) 0.0969(2) 0.12880(6) 0.0259(11) Uani 1 1 d . . .
C22 C 0.60132(19) 0.06877(19) 0.12098(6) 0.0265(11) Uani 1 1 d . . .
H22 H 0.5805 0.0435 0.1276 0.032 Uiso 1 1 calc R . .
C23 C 0.5890(2) 0.0781(2) 0.10390(6) 0.0311(12) Uani 1 1 d . . .
H23 H 0.5593 0.0587 0.0989 0.037 Uiso 1 1 calc R . .
C24 C 0.71263(19) 0.1075(2) 0.15292(6) 0.0300(12) Uani 1 1 d . . .
H24A H 0.7057 0.1428 0.1588 0.036 Uiso 1 1 calc R . .
H24B H 0.7408 0.1128 0.1438 0.036 Uiso 1 1 calc R . .
C25 C 0.73017(19) 0.0646(2) 0.16602(6) 0.0288(12) Uani 1 1 d . . .
H25A H 0.7514 0.0809 0.1758 0.035 Uiso 1 1 calc R . .
H25B H 0.7522 0.0358 0.1603 0.035 Uiso 1 1 calc R . .
C26 C 0.67572(19) 0.0420(2) 0.17255(6) 0.0257(11) Uani 1 1 d . . .
H26A H 0.6801 0.0049 0.1775 0.031 Uiso 1 1 calc R . .
H26B H 0.6595 0.0661 0.1816 0.031 Uiso 1 1 calc R . .
C27 C 0.64098(19) 0.04100(19) 0.15603(6) 0.0290(12) Uani 1 1 d . . .
H27A H 0.6447 0.0057 0.1499 0.035 Uiso 1 1 calc R . .
H27B H 0.6021 0.0471 0.1589 0.035 Uiso 1 1 calc R . .
C28 C 0.6295(2) 0.1687(2) 0.03073(7) 0.0313(13) Uani 1 1 d . . .
H28 H 0.6595 0.1822 0.0373 0.038 Uiso 1 1 calc R . .
C29 C 0.6228(2) 0.1874(2) 0.01421(6) 0.0278(12) Uani 1 1 d . . .
H29 H 0.6477 0.2129 0.0094 0.033 Uiso 1 1 calc R . .
C30 C 0.57780(19) 0.16838(19) 0.00408(6) 0.0216(11) Uani 1 1 d . . .
C31 C 0.5447(2) 0.12827(19) 0.01186(6) 0.0247(11) Uani 1 1 d . . .
H31 H 0.5150 0.1133 0.0055 0.030 Uiso 1 1 calc R . .
C32 C 0.5553(2) 0.11069(19) 0.02862(6) 0.0261(12) Uani 1 1 d . . .
H32 H 0.5332 0.0826 0.0334 0.031 Uiso 1 1 calc R . .
C33 C 0.5976(2) 0.23304(19) -0.02005(6) 0.0279(11) Uani 1 1 d . . .
H33A H 0.6331 0.2203 -0.0247 0.033 Uiso 1 1 calc R . .
H33B H 0.6040 0.2626 -0.0114 0.033 Uiso 1 1 calc R . .
C34 C 0.5608(2) 0.2525(2) -0.03490(6) 0.0331(13) Uani 1 1 d . . .
H34A H 0.5826 0.2670 -0.0448 0.040 Uiso 1 1 calc R . .
H34B H 0.5354 0.2812 -0.0308 0.040 Uiso 1 1 calc R . .
C35 C 0.5295(2) 0.2004(2) -0.04035(6) 0.0317(12) Uani 1 1 d . . .
H35A H 0.4939 0.2096 -0.0457 0.038 Uiso 1 1 calc R . .
H35B H 0.5510 0.1786 -0.0488 0.038 Uiso 1 1 calc R . .
C36 C 0.52210(19) 0.16983(19) -0.02322(6) 0.0251(11) Uani 1 1 d . . .
H36A H 0.4866 0.1789 -0.0178 0.030 Uiso 1 1 calc R . .
H36B H 0.5239 0.1299 -0.0252 0.030 Uiso 1 1 calc R . .
C37 C 0.55732(18) 0.11236(19) 0.19694(6) 0.0230(11) Uani 1 1 d . . .
H37 H 0.5343 0.0849 0.2017 0.028 Uiso 1 1 calc R . .
C38 C 0.54664(16) 0.13122(16) 0.18026(5) 0.0207(9) Uani 1 1 d . . .
H38 H 0.5170 0.1165 0.1738 0.025 Uiso 1 1 calc R . .
C39 C 0.57925(18) 0.17201(18) 0.17285(6) 0.0206(10) Uani 1 1 d . . .
C40 C 0.62469(17) 0.18968(16) 0.18294(5) 0.0217(9) Uani 1 1 d . . .
H40 H 0.6495 0.2157 0.1783 0.026 Uiso 1 1 calc R . .
C41 C 0.63244(18) 0.16916(17) 0.19935(5) 0.0195(10) Uani 1 1 d . . .
H41 H 0.6628 0.1820 0.2059 0.023 Uiso 1 1 calc R . .
C42 C 0.52308(17) 0.17698(17) 0.14572(5) 0.0222(10) Uani 1 1 d . . .
H42A H 0.4878 0.1880 0.1509 0.027 Uiso 1 1 calc R . .
H42B H 0.5230 0.1370 0.1439 0.027 Uiso 1 1 calc R . .
C43 C 0.53361(17) 0.20747(16) 0.12841(5) 0.0240(10) Uani 1 1 d . . .
H43A H 0.5557 0.1851 0.1202 0.029 Uiso 1 1 calc R . .
H43B H 0.4989 0.2175 0.1226 0.029 Uiso 1 1 calc R . .
C44 C 0.56488(19) 0.25808(17) 0.13428(5) 0.0294(11) Uani 1 1 d . . .
H44A H 0.5870 0.2731 0.1245 0.035 Uiso 1 1 calc R . .
H44B H 0.5396 0.2867 0.1385 0.035 Uiso 1 1 calc R . .
C45 C 0.60130(19) 0.23771(18) 0.14912(6) 0.0284(11) Uani 1 1 d . . .
H45A H 0.6365 0.2239 0.1445 0.034 Uiso 1 1 calc R . .
H45B H 0.6085 0.2669 0.1578 0.034 Uiso 1 1 calc R . .
C46 C 0.66273(17) 0.13690(18) 0.26869(5) 0.0253(10) Uani 1 1 d . . .
H46 H 0.6785 0.1655 0.2620 0.030 Uiso 1 1 calc R . .
C47 C 0.67987(19) 0.12972(19) 0.28555(6) 0.0250(11) Uani 1 1 d . . .
H47 H 0.7067 0.1534 0.2903 0.030 Uiso 1 1 calc R . .
C48 C 0.65793(16) 0.08706(17) 0.29608(5) 0.0203(9) Uani 1 1 d . . .
C49 C 0.61529(18) 0.05685(19) 0.28801(6) 0.0232(11) Uani 1 1 d . . .
H49 H 0.5967 0.0297 0.2946 0.028 Uiso 1 1 calc R . .
C50 C 0.60054(17) 0.06613(18) 0.27101(5) 0.0255(10) Uani 1 1 d . . .
H50 H 0.5725 0.0443 0.2660 0.031 Uiso 1 1 calc R . .
C51 C 0.72295(17) 0.10441(18) 0.32022(5) 0.0273(10) Uani 1 1 d . . .
H51A H 0.7128 0.1415 0.3242 0.033 Uiso 1 1 calc R . .
H51B H 0.7538 0.1072 0.3119 0.033 Uiso 1 1 calc R . .
C52 C 0.73722(19) 0.0679(2) 0.33564(6) 0.0325(12) Uani 1 1 d . . .
H52A H 0.7652 0.0408 0.3322 0.039 Uiso 1 1 calc R . .
H52B H 0.7513 0.0898 0.3456 0.039 Uiso 1 1 calc R . .
C53 C 0.6843(2) 0.0399(2) 0.34056(6) 0.0326(13) Uani 1 1 d . . .
H53A H 0.6915 0.0045 0.3464 0.039 Uiso 1 1 calc R . .
H53B H 0.6624 0.0630 0.3486 0.039 Uiso 1 1 calc R . .
C54 C 0.65524(17) 0.03171(17) 0.32324(5) 0.0220(9) Uani 1 1 d . . .
H54A H 0.6642 -0.0043 0.3181 0.026 Uiso 1 1 calc R . .
H54B H 0.6152 0.0345 0.3247 0.026 Uiso 1 1 calc R . .
C55 C 0.61517(19) 0.44431(19) 0.10453(6) 0.0299(11) Uani 1 1 d . . .
H55 H 0.5872 0.4674 0.1090 0.036 Uiso 1 1 calc R . .
C56 C 0.63297(19) 0.45282(19) 0.08772(6) 0.0248(11) Uani 1 1 d . . .
H56 H 0.6169 0.4807 0.0808 0.030 Uiso 1 1 calc R . .
C57 C 0.67486(18) 0.42053(18) 0.08069(6) 0.0263(11) Uani 1 1 d . . .
C58 C 0.6936(2) 0.3777(2) 0.09145(6) 0.0341(13) Uani 1 1 d . . .
H58 H 0.7199 0.3526 0.0872 0.041 Uiso 1 1 calc R . .
C59 C 0.6736(2) 0.3725(2) 0.10807(6) 0.0406(13) Uani 1 1 d . . .
H59 H 0.6877 0.3440 0.1152 0.049 Uiso 1 1 calc R . .
C60 C 0.67783(18) 0.47248(17) 0.05278(5) 0.0244(10) Uani 1 1 d . . .
H60A H 0.6854 0.5089 0.0578 0.029 Uiso 1 1 calc R . .
H60B H 0.6382 0.4693 0.0504 0.029 Uiso 1 1 calc R . .
C61 C 0.7104(2) 0.4635(2) 0.03619(6) 0.0371(12) Uani 1 1 d . . .
H61A H 0.6897 0.4411 0.0277 0.044 Uiso 1 1 calc R . .
H61B H 0.7199 0.4987 0.0306 0.044 Uiso 1 1 calc R . .
C62 C 0.7610(2) 0.4341(2) 0.04217(6) 0.0423(13) Uani 1 1 d . . .
H62A H 0.7895 0.4604 0.0458 0.051 Uiso 1 1 calc R . .
H62B H 0.7756 0.4109 0.0326 0.051 Uiso 1 1 calc R . .
C63 C 0.74303(18) 0.39972(19) 0.05754(6) 0.0305(11) Uani 1 1 d . . .
H63A H 0.7324 0.3627 0.0537 0.037 Uiso 1 1 calc R . .
H63B H 0.7725 0.3966 0.0664 0.037 Uiso 1 1 calc R . .
C64 C 0.5795(2) 0.4119(2) 0.18037(6) 0.0380(14) Uani 1 1 d . . .
H64 H 0.5573 0.4398 0.1755 0.046 Uiso 1 1 calc R . .
C65 C 0.5706(2) 0.39698(18) 0.19749(6) 0.0307(11) Uani 1 1 d . . .
H65 H 0.5430 0.4143 0.2042 0.037 Uiso 1 1 calc R . .
C66 C 0.60313(19) 0.35538(18) 0.20500(6) 0.0241(11) Uani 1 1 d . . .
C67 C 0.64618(18) 0.33494(17) 0.19463(5) 0.0248(10) Uani 1 1 d . . .
H67 H 0.6714 0.3096 0.1994 0.030 Uiso 1 1 calc R . .
C68 C 0.6512(2) 0.35199(18) 0.17761(6) 0.0328(11) Uani 1 1 d . . .
H68 H 0.6798 0.3366 0.1708 0.039 Uiso 1 1 calc R . .
C69 C 0.5478(2) 0.35546(19) 0.23244(6) 0.0273(11) Uani 1 1 d . . .
H69A H 0.5125 0.3459 0.2269 0.033 Uiso 1 1 calc R . .
H69B H 0.5491 0.3954 0.2343 0.033 Uiso 1 1 calc R . .
C70 C 0.55526(18) 0.32472(18) 0.24984(6) 0.0256(11) Uani 1 1 d . . .
H70A H 0.5769 0.3465 0.2583 0.031 Uiso 1 1 calc R . .
H70B H 0.5196 0.3156 0.2552 0.031 Uiso 1 1 calc R . .
C71 C 0.58600(19) 0.27305(18) 0.24426(6) 0.0304(11) Uani 1 1 d . . .
H71A H 0.6073 0.2579 0.2542 0.036 Uiso 1 1 calc R . .
H71B H 0.5604 0.2448 0.2400 0.036 Uiso 1 1 calc R . .
C72 C 0.62357(18) 0.29223(17) 0.22958(6) 0.0253(10) Uani 1 1 d . . .
H72A H 0.6590 0.3048 0.2343 0.030 Uiso 1 1 calc R . .
H72B H 0.6301 0.2627 0.2210 0.030 Uiso 1 1 calc R . .
C73 C 0.3442(2) 0.3600(2) 0.04959(6) 0.0265(12) Uani 1 1 d . . .
H73 H 0.3252 0.3338 0.0564 0.032 Uiso 1 1 calc R . .
C74 C 0.33088(18) 0.3647(2) 0.03227(6) 0.0235(11) Uani 1 1 d . . .
H74 H 0.3044 0.3411 0.0272 0.028 Uiso 1 1 calc R . .
C75 C 0.35661(17) 0.40513(18) 0.02176(5) 0.0184(10) Uani 1 1 d . . .
C76 C 0.39878(18) 0.43440(19) 0.02973(6) 0.0236(11) Uani 1 1 d . . .
H76 H 0.4194 0.4599 0.0231 0.028 Uiso 1 1 calc R . .
C77 C 0.41056(19) 0.42615(19) 0.04733(6) 0.0243(11) Uani 1 1 d . . .
H77 H 0.4394 0.4465 0.0525 0.029 Uiso 1 1 calc R . .
C78 C 0.29382(18) 0.38877(19) -0.00360(6) 0.0253(11) Uani 1 1 d . . .
H78A H 0.2657 0.3783 0.0051 0.030 Uiso 1 1 calc R . .
H78B H 0.3051 0.3560 -0.0103 0.030 Uiso 1 1 calc R . .
C79 C 0.27339(19) 0.4333(2) -0.01570(6) 0.0266(11) Uani 1 1 d . . .
H79A H 0.2492 0.4590 -0.0094 0.032 Uiso 1 1 calc R . .
H79B H 0.2534 0.4178 -0.0258 0.032 Uiso 1 1 calc R . .
C80 C 0.32613(19) 0.4616(2) -0.02162(6) 0.0260(11) Uani 1 1 d . . .
H80A H 0.3440 0.4409 -0.0312 0.031 Uiso 1 1 calc R . .
H80B H 0.3187 0.4992 -0.0257 0.031 Uiso 1 1 calc R . .
C81 C 0.36127(18) 0.46194(18) -0.00515(6) 0.0223(10) Uani 1 1 d . . .
H81A H 0.4003 0.4574 -0.0081 0.027 Uiso 1 1 calc R . .
H81B H 0.3565 0.4963 0.0015 0.027 Uiso 1 1 calc R . .
C82 C 0.3710(2) 0.3319(2) 0.11940(6) 0.0297(13) Uani 1 1 d . . .
H82 H 0.3407 0.3195 0.1127 0.036 Uiso 1 1 calc R . .
C83 C 0.3779(2) 0.3115(2) 0.13628(6) 0.0278(12) Uani 1 1 d . . .
H83 H 0.3521 0.2865 0.1410 0.033 Uiso 1 1 calc R . .
C84 C 0.4227(2) 0.32781(18) 0.14631(6) 0.0241(11) Uani 1 1 d . . .
C85 C 0.4570(2) 0.36824(19) 0.13874(6) 0.0259(12) Uani 1 1 d . . .
H85 H 0.4866 0.3830 0.1453 0.031 Uiso 1 1 calc R . .
C86 C 0.4471(2) 0.3856(2) 0.12201(6) 0.0298(12) Uani 1 1 d . . .
H86 H 0.4713 0.4117 0.1171 0.036 Uiso 1 1 calc R . .
C87 C 0.40040(19) 0.26249(19) 0.17029(6) 0.0249(11) Uani 1 1 d . . .
H87A H 0.3940 0.2325 0.1618 0.030 Uiso 1 1 calc R . .
H87B H 0.3648 0.2765 0.1745 0.030 Uiso 1 1 calc R . .
C88 C 0.4354(2) 0.2438(2) 0.18543(6) 0.0314(12) Uani 1 1 d . . .
H88A H 0.4126 0.2296 0.1951 0.038 Uiso 1 1 calc R . .
H88B H 0.4611 0.2150 0.1816 0.038 Uiso 1 1 calc R . .
C89 C 0.4655(2) 0.2940(2) 0.19102(6) 0.0307(12) Uani 1 1 d . . .
H89A H 0.4999 0.2844 0.1971 0.037 Uiso 1 1 calc R . .
H89B H 0.4429 0.3165 0.1990 0.037 Uiso 1 1 calc R . .
C90 C 0.47741(19) 0.32484(19) 0.17360(6) 0.0246(11) Uani 1 1 d . . .
H90A H 0.4761 0.3649 0.1753 0.029 Uiso 1 1 calc R . .
H90B H 0.5134 0.3146 0.1687 0.029 Uiso 1 1 calc R . .
C91 C 0.4386(2) 0.1045(2) 0.11291(6) 0.0275(12) Uani 1 1 d . . .
H91 H 0.4580 0.0731 0.1167 0.033 Uiso 1 1 calc R . .
C92 C 0.44665(17) 0.12199(16) 0.09621(5) 0.0213(9) Uani 1 1 d . . .
H92 H 0.4703 0.1024 0.0886 0.026 Uiso 1 1 calc R . .
C93 C 0.41982(19) 0.16951(18) 0.09009(6) 0.0204(11) Uani 1 1 d . . .
C94 C 0.38324(17) 0.19413(17) 0.10190(6) 0.0258(10) Uani 1 1 d . . .
H94 H 0.3632 0.2255 0.0984 0.031 Uiso 1 1 calc R . .
C95 C 0.3766(2) 0.17306(19) 0.11827(6) 0.0258(11) Uani 1 1 d . . .
H95 H 0.3509 0.1900 0.1259 0.031 Uiso 1 1 calc R . .
C96 C 0.46776(19) 0.16824(18) 0.06129(6) 0.0246(11) Uani 1 1 d . . .
H96A H 0.4537 0.1344 0.0558 0.030 Uiso 1 1 calc R . .
H96B H 0.5031 0.1602 0.0670 0.030 Uiso 1 1 calc R . .
C97 C 0.47390(18) 0.21331(18) 0.04778(6) 0.0297(11) Uani 1 1 d . . .
H97A H 0.5044 0.2380 0.0509 0.036 Uiso 1 1 calc R . .
H97B H 0.4805 0.1980 0.0359 0.036 Uiso 1 1 calc R . .
C98 C 0.42008(18) 0.24303(18) 0.04846(5) 0.0302(11) Uani 1 1 d . . .
H98A H 0.3930 0.2252 0.0407 0.036 Uiso 1 1 calc R . .
H98B H 0.4245 0.2814 0.0447 0.036 Uiso 1 1 calc R . .
C99 C 0.40191(18) 0.24024(17) 0.06753(6) 0.0258(10) Uani 1 1 d . . .
H99A H 0.4144 0.2726 0.0742 0.031 Uiso 1 1 calc R . .
H99B H 0.3617 0.2374 0.0684 0.031 Uiso 1 1 calc R . .
C100 C 0.40552(16) 0.06546(17) 0.18965(5) 0.0214(9) Uani 1 1 d . . .
H100 H 0.4358 0.0453 0.1853 0.026 Uiso 1 1 calc R . .
C101 C 0.38822(18) 0.05578(19) 0.20662(6) 0.0208(10) Uani 1 1 d . . .
H101 H 0.4066 0.0297 0.2137 0.025 Uiso 1 1 calc R . .
C102 C 0.34329(17) 0.08471(16) 0.21344(5) 0.0218(9) Uani 1 1 d . . .
C103 C 0.31969(18) 0.12399(18) 0.20205(6) 0.0244(11) Uani 1 1 d . . .
H103 H 0.2895 0.1452 0.2059 0.029 Uiso 1 1 calc R . .
C104 C 0.34023(16) 0.13137(17) 0.18556(5) 0.0226(10) Uani 1 1 d . . .
H104 H 0.3243 0.1588 0.1784 0.027 Uiso 1 1 calc R . .
C105 C 0.34358(17) 0.03408(16) 0.24190(5) 0.0218(9) Uani 1 1 d . . .
H10A H 0.3771 0.0469 0.2479 0.026 Uiso 1 1 calc R . .
H10B H 0.3515 -0.0006 0.2357 0.026 Uiso 1 1 calc R . .
C106 C 0.29665(18) 0.02699(19) 0.25506(5) 0.0283(11) Uani 1 1 d . . .
H10C H 0.3107 0.0187 0.2670 0.034 Uiso 1 1 calc R . .
H10D H 0.2717 -0.0026 0.2513 0.034 Uiso 1 1 calc R . .
C107 C 0.26777(19) 0.08280(19) 0.25466(5) 0.0273(11) Uani 1 1 d . . .
H10E H 0.2291 0.0793 0.2582 0.033 Uiso 1 1 calc R . .
H10F H 0.2861 0.1090 0.2626 0.033 Uiso 1 1 calc R . .
C108 C 0.27238(17) 0.10089(17) 0.23578(5) 0.0251(10) Uani 1 1 d . . .
H10G H 0.2407 0.0881 0.2288 0.030 Uiso 1 1 calc R . .
H10H H 0.2746 0.1411 0.2350 0.030 Uiso 1 1 calc R . .
C109 C 0.3447(2) 0.14704(18) -0.02659(5) 0.0304(11) Uani 1 1 d . . .
H109 H 0.3164 0.1627 -0.0197 0.036 Uiso 1 1 calc R . .
C110 C 0.34846(18) 0.16175(17) -0.04399(5) 0.0253(10) Uani 1 1 d . . .
H110 H 0.3224 0.1860 -0.0489 0.030 Uiso 1 1 calc R . .
C111 C 0.39142(19) 0.14072(18) -0.05473(6) 0.0216(10) Uani 1 1 d . . .
C112 C 0.42459(18) 0.10148(17) -0.04638(6) 0.0250(10) Uani 1 1 d . . .
H112 H 0.4524 0.0835 -0.0528 0.030 Uiso 1 1 calc R . .
C113 C 0.4169(2) 0.08923(19) -0.02899(7) 0.0313(13) Uani 1 1 d . . .
H113 H 0.4404 0.0628 -0.0239 0.038 Uiso 1 1 calc R . .
C114 C 0.36942(17) 0.20211(16) -0.07961(5) 0.0200(10) Uani 1 1 d . . .
H11A H 0.3581 0.2303 -0.0711 0.024 Uiso 1 1 calc R . .
H11B H 0.3366 0.1877 -0.0856 0.024 Uiso 1 1 calc R . .
C115 C 0.41015(18) 0.22496(18) -0.09277(6) 0.0268(10) Uani 1 1 d . . .
H11C H 0.4347 0.2520 -0.0872 0.032 Uiso 1 1 calc R . .
H11D H 0.3914 0.2422 -0.1029 0.032 Uiso 1 1 calc R . .
C116 C 0.44132(18) 0.17403(18) -0.09842(6) 0.0251(10) Uani 1 1 d . . .
H11E H 0.4205 0.1532 -0.1073 0.030 Uiso 1 1 calc R . .
H11F H 0.4774 0.1838 -0.1034 0.030 Uiso 1 1 calc R . .
C117 C 0.4476(2) 0.1414(2) -0.08152(6) 0.0295(12) Uani 1 1 d . . .
H11G H 0.4469 0.1017 -0.0839 0.035 Uiso 1 1 calc R . .
H11H H 0.4822 0.1506 -0.0755 0.035 Uiso 1 1 calc R . .
C118 C 0.32548(19) 0.1263(2) 0.04317(6) 0.0353(12) Uani 1 1 d . . .
H118 H 0.3119 0.1557 0.0363 0.042 Uiso 1 1 calc R . .
C119 C 0.3053(2) 0.1200(2) 0.05995(6) 0.0298(12) Uani 1 1 d . . .
H119 H 0.2792 0.1451 0.0644 0.036 Uiso 1 1 calc R . .
C120 C 0.32341(17) 0.07661(18) 0.07048(5) 0.0227(10) Uani 1 1 d . . .
C121 C 0.36497(19) 0.0425(2) 0.06328(6) 0.0245(11) Uani 1 1 d . . .
H121 H 0.3802 0.0135 0.0699 0.029 Uiso 1 1 calc R . .
C122 C 0.38258(19) 0.0529(2) 0.04628(6) 0.0311(11) Uani 1 1 d . . .
H122 H 0.4102 0.0300 0.0416 0.037 Uiso 1 1 calc R . .
C123 C 0.25610(19) 0.09839(19) 0.09379(6) 0.0316(11) Uani 1 1 d . . .
H12A H 0.2261 0.1024 0.0852 0.038 Uiso 1 1 calc R . .
H12B H 0.2684 0.1350 0.0976 0.038 Uiso 1 1 calc R . .
C124 C 0.2383(2) 0.0639(2) 0.10957(6) 0.0455(14) Uani 1 1 d . . .
H12C H 0.2253 0.0875 0.1193 0.055 Uiso 1 1 calc R . .
H12D H 0.2086 0.0386 0.1062 0.055 Uiso 1 1 calc R . .
C125 C 0.2876(2) 0.0332(2) 0.11491(6) 0.0420(13) Uani 1 1 d . . .
H12E H 0.2774 -0.0017 0.1205 0.050 Uiso 1 1 calc R . .
H12F H 0.3096 0.0548 0.1233 0.050 Uiso 1 1 calc R . .
C126 C 0.32002(18) 0.02283(18) 0.09802(5) 0.0252(10) Uani 1 1 d . . .
H12G H 0.3598 0.0252 0.1002 0.030 Uiso 1 1 calc R . .
H12H H 0.3114 -0.0135 0.0931 0.030 Uiso 1 1 calc R . .
C127 C 0.39289(17) 0.44296(17) 0.18574(5) 0.0225(10) Uani 1 1 d . . .
H127 H 0.4252 0.4619 0.1889 0.027 Uiso 1 1 calc R B .
C128 C 0.37247(18) 0.45078(19) 0.16909(6) 0.0223(11) Uani 1 1 d . B .
H128 H 0.3909 0.4739 0.1610 0.027 Uiso 1 1 calc R . .
C129 C 0.32373(16) 0.42389(16) 0.16413(5) 0.0185(9) Uani 1 1 d . . .
C130 C 0.30038(19) 0.38943(18) 0.17669(6) 0.0240(10) Uani 1 1 d . B .
H130 H 0.2681 0.3698 0.1739 0.029 Uiso 1 1 calc R . .
C131 C 0.32349(18) 0.38386(18) 0.19283(5) 0.0252(10) Uani 1 1 d . . .
H131 H 0.3065 0.3604 0.2011 0.030 Uiso 1 1 calc R B .
C132 C 0.32210(17) 0.46863(18) 0.13484(5) 0.0247(10) Uani 1 1 d . . .
H13A H 0.3554 0.4540 0.1292 0.030 Uiso 1 1 calc R B .
H13B H 0.3305 0.5047 0.1400 0.030 Uiso 1 1 calc R . .
C133 C 0.27562(19) 0.4726(2) 0.12180(6) 0.0348(12) Uani 1 1 d . B .
H13C H 0.2520 0.5042 0.1246 0.042 Uiso 1 1 calc R . .
H13D H 0.2899 0.4769 0.1097 0.042 Uiso 1 1 calc R . .
C134 C 0.24458(19) 0.4209(2) 0.12346(5) 0.0354(12) Uani 1 1 d . . .
H13E H 0.2593 0.3929 0.1154 0.043 Uiso 1 1 calc R B .
H13F H 0.2056 0.4269 0.1207 0.043 Uiso 1 1 calc R . .
C135 C 0.25155(17) 0.40307(18) 0.14258(5) 0.0264(10) Uani 1 1 d . B .
H13G H 0.2200 0.4145 0.1498 0.032 Uiso 1 1 calc R . .
H13H H 0.2558 0.3630 0.1434 0.032 Uiso 1 1 calc R . .
C136 C 0.3793(2) 0.3460(2) 0.25848(6) 0.0384(13) Uani 1 1 d . . .
H136 H 0.3544 0.3272 0.2511 0.046 Uiso 1 1 calc R B .
C137 C 0.38239(19) 0.33015(18) 0.27578(6) 0.0297(11) Uani 1 1 d . B .
H137 H 0.3588 0.3024 0.2801 0.036 Uiso 1 1 calc R . .
C138 C 0.42028(19) 0.35483(18) 0.28716(6) 0.0224(10) Uani 1 1 d . . .
C139 C 0.45103(18) 0.39764(17) 0.27982(5) 0.0263(10) Uani 1 1 d . B .
H139 H 0.4761 0.4173 0.2869 0.032 Uiso 1 1 calc R . .
C140 C 0.44470(19) 0.41095(18) 0.26235(6) 0.0300(11) Uani 1 1 d . . .
H140 H 0.4668 0.4394 0.2578 0.036 Uiso 1 1 calc R B .
C141 C 0.3956(2) 0.2910(2) 0.31059(6) 0.0306(12) Uani 1 1 d . . .
H14A H 0.4065 0.2575 0.3043 0.037 Uiso 1 1 calc R B .
H14B H 0.3557 0.2961 0.3094 0.037 Uiso 1 1 calc R . .
C142 C 0.4122(2) 0.2882(2) 0.33001(6) 0.0348(12) Uani 1 1 d . B .
H14C H 0.3865 0.3091 0.3375 0.042 Uiso 1 1 calc R . .
H14D H 0.4136 0.2500 0.3342 0.042 Uiso 1 1 calc R . .
C143 C 0.4687(2) 0.3140(2) 0.33014(6) 0.0353(12) Uani 1 1 d . . .
H14E H 0.4773 0.3291 0.3419 0.042 Uiso 1 1 calc R B .
H14F H 0.4969 0.2869 0.3270 0.042 Uiso 1 1 calc R . .
C144 C 0.4658(2) 0.3591(2) 0.31654(6) 0.0301(12) Uani 1 1 d . B .
H14G H 0.4537 0.3939 0.3219 0.036 Uiso 1 1 calc R . .
H14H H 0.5017 0.3648 0.3108 0.036 Uiso 1 1 calc R . .
C145 C 0.3276(2) 0.6265(2) 0.27819(6) 0.0326(13) Uani 1 1 d . . .
H145 H 0.3154 0.6571 0.2847 0.039 Uiso 1 1 calc R . .
C146 C 0.30646(19) 0.6195(2) 0.26185(6) 0.0280(12) Uani 1 1 d . . .
H146 H 0.2806 0.6447 0.2573 0.034 Uiso 1 1 calc R . .
C147 C 0.32358(19) 0.5740(2) 0.25161(6) 0.0242(12) Uani 1 1 d . . .
C148 C 0.36425(19) 0.5416(2) 0.25907(6) 0.0267(12) Uani 1 1 d . . .
H148 H 0.3790 0.5120 0.2526 0.032 Uiso 1 1 calc R . .
C149 C 0.3833(2) 0.5522(2) 0.27585(7) 0.0328(13) Uani 1 1 d . . .
H149 H 0.4109 0.5292 0.2805 0.039 Uiso 1 1 calc R . .
C150 C 0.32007(19) 0.51961(19) 0.22403(6) 0.0237(11) Uani 1 1 d . . .
H15C H 0.3106 0.4838 0.2292 0.028 Uiso 1 1 calc R . .
H15D H 0.3600 0.5211 0.2221 0.028 Uiso 1 1 calc R . .
C151 C 0.28961(19) 0.5289(2) 0.20716(6) 0.0256(11) Uani 1 1 d . . .
H15E H 0.2816 0.4939 0.2012 0.031 Uiso 1 1 calc R . .
H15F H 0.3107 0.5525 0.1991 0.031 Uiso 1 1 calc R . .
C152 C 0.23670(18) 0.5572(2) 0.21316(6) 0.0239(11) Uani 1 1 d . . .
H15G H 0.2208 0.5794 0.2036 0.029 Uiso 1 1 calc R . .
H15H H 0.2093 0.5302 0.2172 0.029 Uiso 1 1 calc R . .
C153 C 0.25589(18) 0.59334(19) 0.22838(6) 0.0250(11) Uani 1 1 d . . .
H15I H 0.2667 0.6299 0.2241 0.030 Uiso 1 1 calc R . .
H15J H 0.2268 0.5976 0.2373 0.030 Uiso 1 1 calc R . .
C154 C 0.3650(2) 0.6587(2) 0.34775(6) 0.0286(12) Uani 1 1 d . . .
H154 H 0.3359 0.6751 0.3414 0.034 Uiso 1 1 calc R . .
C155 C 0.3743(2) 0.67537(19) 0.36495(6) 0.0260(12) Uani 1 1 d . . .
H155 H 0.3520 0.7028 0.3701 0.031 Uiso 1 1 calc R . .
C156 C 0.41653(19) 0.65178(18) 0.37469(6) 0.0230(11) Uani 1 1 d . . .
C157 C 0.4456(2) 0.60892(19) 0.36655(6) 0.0274(12) Uani 1 1 d . . .
H157 H 0.4725 0.5893 0.3729 0.033 Uiso 1 1 calc R . .
C158 C 0.4344(2) 0.5960(2) 0.34940(7) 0.0365(14) Uani 1 1 d . . .
H158 H 0.4556 0.5682 0.3440 0.044 Uiso 1 1 calc R . .
C159 C 0.40196(18) 0.71504(18) 0.39963(6) 0.0240(11) Uani 1 1 d . . .
H15K H 0.3657 0.7053 0.4044 0.029 Uiso 1 1 calc R . .
H15L H 0.3979 0.7456 0.3912 0.029 Uiso 1 1 calc R . .
C160 C 0.4417(2) 0.7295(2) 0.41433(6) 0.0351(13) Uani 1 1 d . . .
H16C H 0.4684 0.7571 0.4103 0.042 Uiso 1 1 calc R . .
H16D H 0.4220 0.7442 0.4246 0.042 Uiso 1 1 calc R . .
C161 C 0.4698(2) 0.6773(2) 0.41887(6) 0.0319(13) Uani 1 1 d . . .
H16E H 0.4483 0.6563 0.4275 0.038 Uiso 1 1 calc R . .
H16F H 0.5065 0.6844 0.4238 0.038 Uiso 1 1 calc R . .
C162 C 0.4737(2) 0.64694(19) 0.40165(6) 0.0277(11) Uani 1 1 d . . .
H16G H 0.5089 0.6545 0.3957 0.033 Uiso 1 1 calc R . .
H16H H 0.4702 0.6071 0.4035 0.033 Uiso 1 1 calc R . .
C163 C 0.06171(18) 0.39797(18) 0.12670(6) 0.0256(10) Uani 1 1 d . . .
H163 H 0.0397 0.4259 0.1317 0.031 Uiso 1 1 calc R . .
C164 C 0.05266(19) 0.38404(19) 0.10944(6) 0.0246(11) Uani 1 1 d . . .
H164 H 0.0254 0.4022 0.1028 0.030 Uiso 1 1 calc R . .
C165 C 0.08449(17) 0.34236(17) 0.10184(5) 0.0217(10) Uani 1 1 d . . .
C166 C 0.12561(18) 0.31972(18) 0.11222(5) 0.0214(10) Uani 1 1 d . . .
H166 H 0.1495 0.2930 0.1075 0.026 Uiso 1 1 calc R . .
C167 C 0.13127(18) 0.33645(17) 0.12947(5) 0.0234(10) Uani 1 1 d . . .
H167 H 0.1591 0.3200 0.1364 0.028 Uiso 1 1 calc R . .
C168 C 0.03286(19) 0.34561(19) 0.07361(6) 0.0326(11) Uani 1 1 d . . .
H16I H 0.0369 0.3854 0.0717 0.039 Uiso 1 1 calc R . .
H16J H -0.0037 0.3383 0.0786 0.039 Uiso 1 1 calc R . .
C169 C 0.0413(2) 0.3146(2) 0.05669(6) 0.0408(14) Uani 1 1 d . . .
H16K H 0.0059 0.3074 0.0509 0.049 Uiso 1 1 calc R . .
H16L H 0.0646 0.3357 0.0485 0.049 Uiso 1 1 calc R . .
C170 C 0.0683(2) 0.2627(2) 0.06176(6) 0.0463(14) Uani 1 1 d . . .
H17C H 0.0913 0.2488 0.0520 0.056 Uiso 1 1 calc R . .
H17D H 0.0409 0.2346 0.0648 0.056 Uiso 1 1 calc R . .
C171 C 0.10290(19) 0.27700(19) 0.07751(5) 0.0307(11) Uani 1 1 d . . .
H17E H 0.1039 0.2465 0.0860 0.037 Uiso 1 1 calc R . .
H17F H 0.1407 0.2860 0.0739 0.037 Uiso 1 1 calc R . .
C172 C 0.10912(19) 0.43640(18) 0.20164(6) 0.0245(11) Uani 1 1 d . . .
H172 H 0.0818 0.4601 0.1972 0.029 Uiso 1 1 calc R . .
C173 C 0.12723(17) 0.44565(17) 0.21838(5) 0.0212(9) Uani 1 1 d . . .
H173 H 0.1123 0.4745 0.2252 0.025 Uiso 1 1 calc R . .
C174 C 0.16839(18) 0.41170(18) 0.22543(6) 0.0204(10) Uani 1 1 d . . .
C175 C 0.18534(17) 0.36816(17) 0.21483(5) 0.0228(10) Uani 1 1 d . . .
H175 H 0.2113 0.3427 0.2191 0.027 Uiso 1 1 calc R . .
C176 C 0.16435(19) 0.36233(19) 0.19814(6) 0.0278(11) Uani 1 1 d . . .
H176 H 0.1768 0.3326 0.1912 0.033 Uiso 1 1 calc R . .
C177 C 0.17293(18) 0.46530(17) 0.25322(5) 0.0232(10) Uani 1 1 d . . .
H17G H 0.1331 0.4640 0.2554 0.028 Uiso 1 1 calc R . .
H17H H 0.1824 0.5012 0.2481 0.028 Uiso 1 1 calc R . .
C178 C 0.20449(19) 0.45518(18) 0.27003(6) 0.0320(11) Uani 1 1 d . . .
H17I H 0.2144 0.4900 0.2758 0.038 Uiso 1 1 calc R . .
H17J H 0.1828 0.4330 0.2784 0.038 Uiso 1 1 calc R . .
C179 C 0.25492(18) 0.4246(2) 0.26419(6) 0.0343(11) Uani 1 1 d . . .
H17K H 0.2691 0.4013 0.2738 0.041 Uiso 1 1 calc R . .
H17L H 0.2839 0.4502 0.2605 0.041 Uiso 1 1 calc R . .
C180 C 0.23594(18) 0.39003(18) 0.24884(6) 0.0295(11) Uani 1 1 d . . .
H18C H 0.2653 0.3857 0.2400 0.035 Uiso 1 1 calc R . .
H18D H 0.2241 0.3535 0.2528 0.035 Uiso 1 1 calc R . .
C181 C 0.06896(17) 0.59229(17) 0.20950(5) 0.0230(10) Uani 1 1 d . . .
H181 H 0.0478 0.5624 0.2136 0.028 Uiso 1 1 calc R . .
C182 C 0.06211(18) 0.60883(17) 0.19253(6) 0.0188(10) Uani 1 1 d . . .
H182 H 0.0372 0.5901 0.1851 0.023 Uiso 1 1 calc R . .
C183 C 0.09214(16) 0.65392(16) 0.18596(5) 0.0176(9) Uani 1 1 d . . .
C184 C 0.13014(18) 0.67683(17) 0.19766(6) 0.0177(10) Uani 1 1 d . . .
H184 H 0.1530 0.7058 0.1939 0.021 Uiso 1 1 calc R . .
C185 C 0.13442(17) 0.65761(16) 0.21452(5) 0.0214(10) Uani 1 1 d . . .
H185 H 0.1600 0.6745 0.2221 0.026 Uiso 1 1 calc R . .
C186 C 0.11328(17) 0.72301(17) 0.16321(5) 0.0257(10) Uani 1 1 d . . .
H18E H 0.1534 0.7191 0.1642 0.031 Uiso 1 1 calc R . .
H18F H 0.1017 0.7557 0.1699 0.031 Uiso 1 1 calc R . .
C187 C 0.0955(2) 0.7268(2) 0.14402(6) 0.0340(12) Uani 1 1 d . . .
H18G H 0.0928 0.7653 0.1402 0.041 Uiso 1 1 calc R . .
H18H H 0.1214 0.7074 0.1362 0.041 Uiso 1 1 calc R . .
C188 C 0.03986(18) 0.69954(18) 0.14393(5) 0.0259(10) Uani 1 1 d . . .
H18I H 0.0111 0.7252 0.1478 0.031 Uiso 1 1 calc R . .
H18J H 0.0306 0.6859 0.1321 0.031 Uiso 1 1 calc R . .
C189 C 0.04586(17) 0.65273(17) 0.15681(5) 0.0237(10) Uani 1 1 d . . .
H18K H 0.0106 0.6440 0.1625 0.028 Uiso 1 1 calc R . .
H18L H 0.0599 0.6196 0.1509 0.028 Uiso 1 1 calc R . .
C190 C 0.17275(19) 0.61879(18) 0.28077(6) 0.0238(11) Uani 1 1 d . E .
H190 H 0.1896 0.6438 0.2729 0.029 Uiso 1 1 calc R . .
C191 C 0.19447(17) 0.61415(17) 0.29737(5) 0.0217(10) Uani 1 1 d . . .
H191 H 0.2250 0.6357 0.3007 0.026 Uiso 1 1 calc R E .
C192 C 0.17097(18) 0.57705(18) 0.30939(5) 0.0192(10) Uani 1 1 d . E .
C193 C 0.12475(17) 0.54833(18) 0.30346(5) 0.0257(10) Uani 1 1 d . . .
H193 H 0.1062 0.5238 0.3111 0.031 Uiso 1 1 calc R E .
C194 C 0.10670(19) 0.55618(19) 0.28654(6) 0.0227(11) Uani 1 1 d . E .
H194 H 0.0759 0.5358 0.2828 0.027 Uiso 1 1 calc R . .
C195 C 0.24178(19) 0.59639(19) 0.33152(5) 0.0286(11) Uani 0.711(10) 1 d P E 1
H22C H 0.2399 0.6363 0.3296 0.034 Uiso 0.711(10) 1 calc PR E 1
H22D H 0.2738 0.5817 0.3252 0.034 Uiso 0.711(10) 1 calc PR E 1
C196 C 0.2455(4) 0.5837(3) 0.35092(9) 0.033(2) Uani 0.711(10) 1 d P E 1
H19C H 0.2262 0.6114 0.3581 0.039 Uiso 0.711(10) 1 calc PR E 1
H19D H 0.2840 0.5812 0.3549 0.039 Uiso 0.711(10) 1 calc PR E 1
C197 C 0.2166(3) 0.5272(3) 0.35193(10) 0.0286(19) Uani 0.711(10) 1 d P E 1
H19E H 0.2417 0.4974 0.3485 0.034 Uiso 0.711(10) 1 calc PR E 1
H19F H 0.2028 0.5200 0.3639 0.034 Uiso 0.711(10) 1 calc PR E 1
C198 C 0.16923(19) 0.53275(19) 0.33875(6) 0.0262(11) Uani 0.711(10) 1 d P E 1
H19M H 0.1597 0.4971 0.3335 0.031 Uiso 0.711(10) 1 calc PR E 1
H19N H 0.1364 0.5484 0.3444 0.031 Uiso 0.711(10) 1 calc PR E 1
C219 C 0.24178(19) 0.59639(19) 0.33152(5) 0.0286(11) Uani 0.289(10) 1 d P E 2
H19O H 0.2354 0.6350 0.3347 0.034 Uiso 0.289(10) 1 calc PR E 2
H19P H 0.2708 0.5943 0.3225 0.034 Uiso 0.289(10) 1 calc PR E 2
C217 C 0.2557(9) 0.5606(8) 0.3480(3) 0.033(2) Uani 0.289(10) 1 d P E 2
H19G H 0.2771 0.5280 0.3446 0.039 Uiso 0.289(10) 1 calc PR E 2
H19H H 0.2769 0.5819 0.3567 0.039 Uiso 0.289(10) 1 calc PR E 2
C218 C 0.2017(9) 0.5445(10) 0.3554(3) 0.0286(19) Uani 0.289(10) 1 d P E 2
H19I H 0.1852 0.5746 0.3623 0.034 Uiso 0.289(10) 1 calc PR E 2
H19J H 0.2048 0.5117 0.3629 0.034 Uiso 0.289(10) 1 calc PR E 2
C220 C 0.16923(19) 0.53275(19) 0.33875(6) 0.0262(11) Uani 0.289(10) 1 d P E 2
H19Q H 0.1739 0.4943 0.3351 0.031 Uiso 0.289(10) 1 calc PR E 2
H19R H 0.1299 0.5399 0.3406 0.031 Uiso 0.289(10) 1 calc PR E 2
C199 C 0.1353(2) 0.3408(2) 0.30131(6) 0.0323(13) Uani 1 1 d . . .
H199 H 0.1629 0.3231 0.3080 0.039 Uiso 1 1 calc R . .
C200 C 0.1282(2) 0.3246(2) 0.28441(6) 0.0281(12) Uani 1 1 d . . .
H200 H 0.1514 0.2975 0.2795 0.034 Uiso 1 1 calc R . .
C201 C 0.08629(19) 0.34823(18) 0.27402(6) 0.0216(11) Uani 1 1 d . . .
C202 C 0.0567(2) 0.39088(19) 0.28223(6) 0.0271(12) Uani 1 1 d . . .
H202 H 0.0290 0.4098 0.2760 0.033 Uiso 1 1 calc R . .
C203 C 0.0683(2) 0.4048(2) 0.29944(6) 0.0292(12) Uani 1 1 d . . .
H203 H 0.0481 0.4338 0.3046 0.035 Uiso 1 1 calc R . .
C204 C 0.03188(18) 0.35572(18) 0.24672(6) 0.0218(10) Uani 1 1 d . . .
H20A H 0.0386 0.3951 0.2449 0.026 Uiso 1 1 calc R . .
H20B H -0.0045 0.3509 0.2521 0.026 Uiso 1 1 calc R . .
C205 C 0.0363(2) 0.32413(19) 0.22948(6) 0.0262(11) Uani 1 1 d . . .
H20C H 0.0000 0.3196 0.2240 0.031 Uiso 1 1 calc R . .
H20D H 0.0606 0.3432 0.2211 0.031 Uiso 1 1 calc R . .
C206 C 0.0600(2) 0.2693(2) 0.23473(6) 0.0285(12) Uani 1 1 d . . .
H20E H 0.0310 0.2444 0.2389 0.034 Uiso 1 1 calc R . .
H20F H 0.0792 0.2520 0.2247 0.034 Uiso 1 1 calc R . .
C207 C 0.0995(2) 0.28305(18) 0.24937(6) 0.0264(11) Uani 1 1 d . . .
H20G H 0.1026 0.2525 0.2578 0.032 Uiso 1 1 calc R . .
H20H H 0.1361 0.2916 0.2446 0.032 Uiso 1 1 calc R . .
C208 C 0.1146(2) 0.4482(2) 0.37350(7) 0.0353(14) Uani 1 1 d . . .
H208 H 0.0866 0.4706 0.3688 0.042 Uiso 1 1 calc R . .
C209 C 0.1325(2) 0.4594(2) 0.39002(6) 0.0267(12) Uani 1 1 d . . .
H209 H 0.1166 0.4884 0.3966 0.032 Uiso 1 1 calc R . .
C210 C 0.17504(19) 0.4275(2) 0.39739(6) 0.0243(11) Uani 1 1 d . . .
C211 C 0.1943(2) 0.3844(2) 0.38709(6) 0.0272(12) Uani 1 1 d . . .
H211 H 0.2221 0.3610 0.3915 0.033 Uiso 1 1 calc R . .
C212 C 0.1730(2) 0.3757(2) 0.37059(7) 0.0335(13) Uani 1 1 d . . .
H212 H 0.1866 0.3458 0.3640 0.040 Uiso 1 1 calc R . .
C213 C 0.17612(19) 0.48289(19) 0.42471(6) 0.0231(11) Uani 1 1 d . . .
H21A H 0.1365 0.4793 0.4269 0.028 Uiso 1 1 calc R . .
H21B H 0.1835 0.5190 0.4194 0.028 Uiso 1 1 calc R . .
C214 C 0.20881(19) 0.4752(2) 0.44176(6) 0.0241(11) Uani 1 1 d . . .
H21C H 0.2154 0.5106 0.4476 0.029 Uiso 1 1 calc R . .
H21D H 0.1894 0.4507 0.4500 0.029 Uiso 1 1 calc R . .
C215 C 0.26157(19) 0.4500(2) 0.43574(6) 0.0247(11) Uani 1 1 d . . .
H21E H 0.2794 0.4297 0.4454 0.030 Uiso 1 1 calc R . .
H21F H 0.2870 0.4782 0.4313 0.030 Uiso 1 1 calc R . .
C216 C 0.24414(18) 0.4116(2) 0.42102(6) 0.0252(11) Uani 1 1 d . . .
H21G H 0.2734 0.4076 0.4121 0.030 Uiso 1 1 calc R . .
H21H H 0.2346 0.3751 0.4257 0.030 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.123(4) . ?
Ag1 N3 2.140(4) . ?
Ag1 O42B 2.531(12) 3_645 ?
Ag2 N5 2.113(4) . ?
Ag2 N7 2.119(4) . ?
Ag3 N9 2.107(3) . ?
Ag3 N11 2.109(4) . ?
Ag4 N15 2.113(4) . ?
Ag4 N13 2.123(4) . ?
Ag5 N19 2.111(4) . ?
Ag5 N17 2.113(4) . ?
Ag6 N23 2.128(4) . ?
Ag6 N21 2.128(3) . ?
Ag7 N27 2.107(4) . ?
Ag7 N25 2.111(4) . ?
Ag8 N31 2.113(4) . ?
Ag8 N29 2.140(4) . ?
Ag8 O27A 2.546(8) . ?
Ag8 O27B 2.574(6) . ?
Ag9 N33 2.111(4) . ?
Ag9 N35 2.117(4) . ?
Ag10 N39 2.104(3) . ?
Ag10 N37 2.114(3) . ?
Ag11 N41 2.113(3) . ?
Ag11 N43 2.124(3) . ?
Ag11 O22 2.584(4) . ?
Ag12 N45 2.113(4) . ?
Ag12 N47 2.119(4) . ?
O1 N49 1.227(5) . ?
O2 N50 1.280(6) . ?
O3 N50 1.246(5) . ?
O4 N50 1.255(5) . ?
O5 N51 1.238(6) . ?
O6 N51 1.254(4) . ?
O7 O7 0.714(12) 6_554 ?
O7 N52 1.267(7) . ?
O8 N52 1.245(4) . ?
O9 N53 1.250(4) . ?
O10 N53 1.259(7) . ?
O11 N54 1.252(4) . ?
O12 N54 1.239(6) . ?
O13 N55 1.228(4) . ?
O14 N55 1.251(7) . ?
O15 N56 1.263(4) . ?
O16 N56 1.230(6) . ?
O17 N57 1.257(4) . ?
O18 N57 1.210(7) . ?
O19 N58 1.248(6) . ?
O20 N58 1.248(4) . ?
O21 N59 1.234(7) . ?
O22 N59 1.232(4) . ?
O23 N60 1.246(5) . ?
O24 N60 1.264(5) . ?
O25 N60 1.234(5) . ?
O26 N62A 1.192(10) . ?
O26 N62B 1.215(9) . ?
O26 O28B 1.772(11) . ?
O29 O27A 1.141(10) . ?
O29 N61 1.262(7) . ?
O29 O29 1.683(14) 6_554 ?
O30 N64B 1.154(9) . ?
O30 N64A 1.271(8) . ?
O32 N65 1.253(5) . ?
O33 N65 1.253(5) . ?
O34 N65 1.226(6) . ?
O35 N63 1.249(7) . ?
O36 N63 1.241(5) . ?
O37 N49 1.247(5) . ?
O39 N49 1.218(5) . ?
O41 O42B 0.965(11) 6_544 ?
O41 N66 1.233(7) . ?
O41 O41 1.721(14) 6_544 ?
N1 C5 1.340(6) . ?
N1 C1 1.376(6) . ?
N2 C3 1.342(5) . ?
N2 C6 1.458(5) . ?
N2 C9 1.477(5) . ?
N3 C10 1.319(6) . ?
N3 C14 1.352(6) . ?
N4 C12 1.338(5) . ?
N4 C15 1.457(6) . ?
N4 C18 1.474(6) . ?
N5 C19 1.337(7) . ?
N5 C23 1.372(7) . ?
N6 C21 1.357(6) . ?
N6 C27 1.459(6) . ?
N6 C24 1.463(6) . ?
N7 C32 1.355(6) . ?
N7 C28 1.363(7) . ?
N8 C30 1.346(5) . ?
N8 C33 1.452(6) . ?
N8 C36 1.473(6) . ?
N9 C41 1.362(6) . ?
N9 C37 1.363(6) . ?
N10 C39 1.349(5) . ?
N10 C42 1.462(5) . ?
N10 C45 1.470(5) . ?
N11 C50 1.356(6) . ?
N11 C46 1.358(5) . ?
N12 C48 1.332(5) . ?
N12 C51 1.461(5) . ?
N12 C54 1.481(5) . ?
N13 C55 1.333(6) . ?
N13 C59 1.359(7) . ?
N14 C57 1.347(5) . ?
N14 C63 1.457(6) . ?
N14 C60 1.466(5) . ?
N15 C68 1.332(6) . ?
N15 C64 1.373(7) . ?
N16 C66 1.361(6) . ?
N16 C72 1.460(5) . ?
N16 C69 1.461(6) . ?
N17 C73 1.348(6) . ?
N17 C77 1.359(6) . ?
N18 C75 1.359(5) . ?
N18 C81 1.468(5) . ?
N18 C78 1.475(5) . ?
N19 C82 1.345(6) . ?
N19 C86 1.351(6) . ?
N20 C84 1.352(6) . ?
N20 C90 1.455(6) . ?
N20 C87 1.473(6) . ?
N21 C91 1.344(6) . ?
N21 C95 1.374(6) . ?
N22 C93 1.351(5) . ?
N22 C96 1.456(5) . ?
N22 C99 1.476(5) . ?
N23 C100 1.347(5) . ?
N23 C104 1.348(5) . ?
N24 C102 1.344(5) . ?
N24 C108 1.464(5) . ?
N24 C105 1.474(5) . ?
N25 C113 1.327(6) . ?
N25 C109 1.353(6) . ?
N26 C111 1.319(5) . ?
N26 C114 1.471(5) . ?
N26 C117 1.479(6) . ?
N27 C118 1.342(7) . ?
N27 C122 1.356(6) . ?
N28 C120 1.339(5) . ?
N28 C126 1.460(5) . ?
N28 C123 1.485(6) . ?
N29 C127 1.333(5) . ?
N29 C131 1.367(6) . ?
N30 C129 1.344(5) . ?
N30 C132 1.461(5) . ?
N30 C135 1.464(5) . ?
N31 C136 1.350(6) . ?
N31 C140 1.354(6) . ?
N32 C138 1.341(5) . ?
N32 C144 1.466(5) . ?
N32 C141 1.472(6) . ?
N33 C145 1.347(7) . ?
N33 C149 1.349(7) . ?
N34 C147 1.348(6) . ?
N34 C153 1.444(6) . ?
N34 C150 1.477(6) . ?
N35 C158 1.346(7) . ?
N35 C154 1.352(7) . ?
N36 C156 1.357(5) . ?
N36 C159 1.459(6) . ?
N36 C162 1.465(6) . ?
N37 C167 1.340(5) . ?
N37 C163 1.351(5) . ?
N38 C165 1.360(5) . ?
N38 C168 1.458(5) . ?
N38 C171 1.470(5) . ?
N39 C172 1.341(6) . ?
N39 C176 1.352(6) . ?
N40 C174 1.357(5) . ?
N40 C177 1.463(5) . ?
N40 C180 1.468(5) . ?
N41 C185 1.353(5) . ?
N41 C181 1.356(5) . ?
N42 C183 1.344(5) . ?
N42 C189 1.468(5) . ?
N42 C186 1.473(5) . ?
N43 C190 1.333(6) . ?
N43 C194 1.352(6) . ?
N44 C192 1.347(5) . ?
N44 C198 1.459(5) . ?
N44 C195 1.460(5) . ?
N45 C203 1.340(7) . ?
N45 C199 1.343(7) . ?
N46 C201 1.341(6) . ?
N46 C204 1.468(6) . ?
N46 C207 1.474(6) . ?
N47 C212 1.340(7) . ?
N47 C208 1.364(7) . ?
N48 C210 1.357(5) . ?
N48 C213 1.457(6) . ?
N48 C216 1.476(6) . ?
N51 O6 1.254(4) 6_544 ?
N52 O8 1.245(4) 6_554 ?
N52 O7 1.267(7) 6_554 ?
N53 O9 1.250(4) 6_544 ?
N54 O11 1.252(4) 6_554 ?
N55 O13 1.228(4) 6_544 ?
N56 O15 1.263(4) 6_544 ?
N57 O17 1.257(4) 6_554 ?
N58 O20 1.248(4) 6_454 ?
N59 O22 1.232(4) 6_454 ?
N61 O27A 1.147(8) . ?
N61 O27A 1.147(8) 6_554 ?
N61 O29 1.262(7) 6_554 ?
N61 O27B 1.312(7) . ?
N61 O27B 1.312(7) 6_554 ?
N63 O36 1.241(5) 6_454 ?
N66 O42B 1.122(12) . ?
N66 O42B 1.122(12) 6_544 ?
N66 O41 1.233(7) 6_544 ?
N66 O42A 1.273(8) . ?
N66 O42A 1.273(8) 6_544 ?
O42B O41 0.965(11) 6_544 ?
O42B Ag1 2.530(12) 4_564 ?
N62A O40A 1.221(10) . ?
N62A O28B 1.320(12) . ?
N62B O40B 1.196(10) . ?
N62B O28A 1.310(10) . ?
N64A O38A 1.242(9) . ?
N64A O31B 1.294(9) . ?
N64B O38B 1.202(10) . ?
N64B O31A 1.240(10) . ?
C1 C2 1.378(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.413(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.419(6) . ?
C4 C5 1.362(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.518(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.507(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.508(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.376(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.428(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.417(6) . ?
C13 C14 1.374(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.521(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.500(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.500(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.378(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.411(6) . ?
C22 C23 1.354(7) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.512(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.528(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.519(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.349(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.423(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.405(6) . ?
C31 C32 1.371(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.523(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.547(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.515(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.377(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.399(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.421(6) . ?
C40 C41 1.360(6) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.537(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.525(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.524(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.362(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.423(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.421(6) . ?
C49 C50 1.362(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.517(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.514(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.512(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.368(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.402(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.409(6) . ?
C58 C59 1.362(7) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C61 1.511(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.504(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.507(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.371(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.415(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.410(6) . ?
C67 C68 1.367(6) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.535(6) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.534(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.523(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.363(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.421(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.397(6) . ?
C76 C77 1.385(6) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 C79 1.514(6) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.535(6) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.521(6) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.389(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.396(7) . ?
C83 H83 0.9500 . ?
C84 C85 1.423(7) . ?
C85 C86 1.365(6) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.508(6) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.497(7) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.554(6) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.356(6) . ?
C91 H91 0.9500 . ?
C92 C93 1.416(6) . ?
C92 H92 0.9500 . ?
C93 C94 1.406(6) . ?
C94 C95 1.358(6) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C96 C97 1.517(6) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.508(6) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.520(6) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.380(6) . ?
C100 H100 0.9500 . ?
C101 C102 1.409(6) . ?
C101 H101 0.9500 . ?
C102 C103 1.419(6) . ?
C103 C104 1.365(6) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 C106 1.535(6) . ?
C105 H10A 0.9900 . ?
C105 H10B 0.9900 . ?
C106 C107 1.541(6) . ?
C106 H10C 0.9900 . ?
C106 H10D 0.9900 . ?
C107 C108 1.509(5) . ?
C107 H10E 0.9900 . ?
C107 H10F 0.9900 . ?
C108 H10G 0.9900 . ?
C108 H10H 0.9900 . ?
C109 C110 1.376(6) . ?
C109 H109 0.9500 . ?
C110 C111 1.430(6) . ?
C110 H110 0.9500 . ?
C111 C112 1.411(6) . ?
C112 C113 1.370(6) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C114 C115 1.521(6) . ?
C114 H11A 0.9900 . ?
C114 H11B 0.9900 . ?
C115 C116 1.526(6) . ?
C115 H11C 0.9900 . ?
C115 H11D 0.9900 . ?
C116 C117 1.524(6) . ?
C116 H11E 0.9900 . ?
C116 H11F 0.9900 . ?
C117 H11G 0.9900 . ?
C117 H11H 0.9900 . ?
C118 C119 1.377(6) . ?
C118 H118 0.9500 . ?
C119 C120 1.404(6) . ?
C119 H119 0.9500 . ?
C120 C121 1.427(6) . ?
C121 C122 1.388(6) . ?
C121 H121 0.9500 . ?
C122 H122 0.9500 . ?
C123 C124 1.533(6) . ?
C123 H12A 0.9900 . ?
C123 H12B 0.9900 . ?
C124 C125 1.481(7) . ?
C124 H12C 0.9900 . ?
C124 H12D 0.9900 . ?
C125 C126 1.532(6) . ?
C125 H12E 0.9900 . ?
C125 H12F 0.9900 . ?
C126 H12G 0.9900 . ?
C126 H12H 0.9900 . ?
C127 C128 1.377(6) . ?
C127 H127 0.9500 . ?
C128 C129 1.416(6) . ?
C128 H128 0.9500 . ?
C129 C130 1.398(6) . ?
C130 C131 1.360(6) . ?
C130 H130 0.9500 . ?
C131 H131 0.9500 . ?
C132 C133 1.514(6) . ?
C132 H13A 0.9900 . ?
C132 H13B 0.9900 . ?
C133 C134 1.482(6) . ?
C133 H13C 0.9900 . ?
C133 H13D 0.9900 . ?
C134 C135 1.529(6) . ?
C134 H13E 0.9900 . ?
C134 H13F 0.9900 . ?
C135 H13G 0.9900 . ?
C135 H13H 0.9900 . ?
C136 C137 1.375(6) . ?
C136 H136 0.9500 . ?
C137 C138 1.407(6) . ?
C137 H137 0.9500 . ?
C138 C139 1.408(6) . ?
C139 C140 1.378(6) . ?
C139 H139 0.9500 . ?
C140 H140 0.9500 . ?
C141 C142 1.535(6) . ?
C141 H14A 0.9900 . ?
C141 H14B 0.9900 . ?
C142 C143 1.522(7) . ?
C142 H14C 0.9900 . ?
C142 H14D 0.9900 . ?
C143 C144 1.517(6) . ?
C143 H14E 0.9900 . ?
C143 H14F 0.9900 . ?
C144 H14G 0.9900 . ?
C144 H14H 0.9900 . ?
C145 C146 1.358(7) . ?
C145 H145 0.9500 . ?
C146 C147 1.424(7) . ?
C146 H146 0.9500 . ?
C147 C148 1.396(7) . ?
C148 C149 1.384(7) . ?
C148 H148 0.9500 . ?
C149 H149 0.9500 . ?
C150 C151 1.503(6) . ?
C150 H15C 0.9900 . ?
C150 H15D 0.9900 . ?
C151 C152 1.541(6) . ?
C151 H15E 0.9900 . ?
C151 H15F 0.9900 . ?
C152 C153 1.533(6) . ?
C152 H15G 0.9900 . ?
C152 H15H 0.9900 . ?
C153 H15I 0.9900 . ?
C153 H15J 0.9900 . ?
C154 C155 1.390(6) . ?
C154 H154 0.9500 . ?
C155 C156 1.398(7) . ?
C155 H155 0.9500 . ?
C156 C157 1.412(6) . ?
C157 C158 1.371(7) . ?
C157 H157 0.9500 . ?
C158 H158 0.9500 . ?
C159 C160 1.526(6) . ?
C159 H15K 0.9900 . ?
C159 H15L 0.9900 . ?
C160 C161 1.494(7) . ?
C160 H16C 0.9900 . ?
C160 H16D 0.9900 . ?
C161 C162 1.511(6) . ?
C161 H16E 0.9900 . ?
C161 H16F 0.9900 . ?
C162 H16G 0.9900 . ?
C162 H16H 0.9900 . ?
C163 C164 1.375(6) . ?
C163 H163 0.9500 . ?
C164 C165 1.410(6) . ?
C164 H164 0.9500 . ?
C165 C166 1.396(6) . ?
C166 C167 1.383(6) . ?
C166 H166 0.9500 . ?
C167 H167 0.9500 . ?
C168 C169 1.509(6) . ?
C168 H16I 0.9900 . ?
C168 H16J 0.9900 . ?
C169 C170 1.487(7) . ?
C169 H16K 0.9900 . ?
C169 H16L 0.9900 . ?
C170 C171 1.510(6) . ?
C170 H17C 0.9900 . ?
C170 H17D 0.9900 . ?
C171 H17E 0.9900 . ?
C171 H17F 0.9900 . ?
C172 C173 1.368(6) . ?
C172 H172 0.9500 . ?
C173 C174 1.414(6) . ?
C173 H173 0.9500 . ?
C174 C175 1.401(6) . ?
C175 C176 1.378(6) . ?
C175 H175 0.9500 . ?
C176 H176 0.9500 . ?
C177 C178 1.516(6) . ?
C177 H17G 0.9900 . ?
C177 H17H 0.9900 . ?
C178 C179 1.513(6) . ?
C178 H17I 0.9900 . ?
C178 H17J 0.9900 . ?
C179 C180 1.516(6) . ?
C179 H17K 0.9900 . ?
C179 H17L 0.9900 . ?
C180 H18C 0.9900 . ?
C180 H18D 0.9900 . ?
C181 C182 1.364(6) . ?
C181 H181 0.9500 . ?
C182 C183 1.419(6) . ?
C182 H182 0.9500 . ?
C183 C184 1.406(6) . ?
C184 C185 1.371(6) . ?
C184 H184 0.9500 . ?
C185 H185 0.9500 . ?
C186 C187 1.527(6) . ?
C186 H18E 0.9900 . ?
C186 H18F 0.9900 . ?
C187 C188 1.520(6) . ?
C187 H18G 0.9900 . ?
C187 H18H 0.9900 . ?
C188 C189 1.517(6) . ?
C188 H18I 0.9900 . ?
C188 H18J 0.9900 . ?
C189 H18K 0.9900 . ?
C189 H18L 0.9900 . ?
C190 C191 1.375(6) . ?
C190 H190 0.9500 . ?
C191 C192 1.413(6) . ?
C191 H191 0.9500 . ?
C192 C193 1.408(6) . ?
C193 C194 1.375(6) . ?
C193 H193 0.9500 . ?
C194 H194 0.9500 . ?
C195 C196 1.512(8) . ?
C195 H22C 0.9900 . ?
C195 H22D 0.9900 . ?
C196 C197 1.557(12) . ?
C196 H19C 0.9900 . ?
C196 H19D 0.9900 . ?
C197 C198 1.541(9) . ?
C197 H19E 0.9900 . ?
C197 H19F 0.9900 . ?
C198 H19M 0.9900 . ?
C198 H19N 0.9900 . ?
C217 C218 1.49(3) . ?
C217 H19G 0.9900 . ?
C217 H19H 0.9900 . ?
C218 H19I 0.9900 . ?
C218 H19J 0.9900 . ?
C199 C200 1.357(6) . ?
C199 H199 0.9500 . ?
C200 C201 1.420(7) . ?
C200 H200 0.9500 . ?
C201 C202 1.418(7) . ?
C202 C203 1.383(6) . ?
C202 H202 0.9500 . ?
C203 H203 0.9500 . ?
C204 C205 1.528(6) . ?
C204 H20A 0.9900 . ?
C204 H20B 0.9900 . ?
C205 C206 1.518(6) . ?
C205 H20C 0.9900 . ?
C205 H20D 0.9900 . ?
C206 C207 1.514(6) . ?
C206 H20E 0.9900 . ?
C206 H20F 0.9900 . ?
C207 H20G 0.9900 . ?
C207 H20H 0.9900 . ?
C208 C209 1.360(7) . ?
C208 H208 0.9500 . ?
C209 C210 1.420(7) . ?
C209 H209 0.9500 . ?
C210 C211 1.399(7) . ?
C211 C212 1.376(7) . ?
C211 H211 0.9500 . ?
C212 H212 0.9500 . ?
C213 C214 1.537(6) . ?
C213 H21A 0.9900 . ?
C213 H21B 0.9900 . ?
C214 C215 1.505(6) . ?
C214 H21C 0.9900 . ?
C214 H21D 0.9900 . ?
C215 C216 1.525(6) . ?
C215 H21E 0.9900 . ?
C215 H21F 0.9900 . ?
C216 H21G 0.9900 . ?
C216 H21H 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N3 166.59(15) . . ?
N1 Ag1 O42B 98.1(3) . 3_645 ?
N3 Ag1 O42B 93.2(3) . 3_645 ?
N5 Ag2 N7 170.63(18) . . ?
N9 Ag3 N11 171.56(15) . . ?
N15 Ag4 N13 169.11(19) . . ?
N19 Ag5 N17 170.85(16) . . ?
N23 Ag6 N21 167.35(13) . . ?
N27 Ag7 N25 170.35(17) . . ?
N31 Ag8 N29 167.32(15) . . ?
N31 Ag8 O27A 95.0(2) . . ?
N29 Ag8 O27A 96.3(2) . . ?
N31 Ag8 O27B 108.56(19) . . ?
N29 Ag8 O27B 84.07(18) . . ?
O27A Ag8 O27B 25.1(2) . . ?
N33 Ag9 N35 171.53(18) . . ?
N39 Ag10 N37 169.78(14) . . ?
N41 Ag11 N43 165.18(14) . . ?
N41 Ag11 O22 108.09(13) . . ?
N43 Ag11 O22 86.70(13) . . ?
N45 Ag12 N47 171.60(19) . . ?
O7 O7 N52 73.7(3) 6_554 . ?
N59 O22 Ag11 134.5(3) . . ?
N62A O26 N62B 6.3(11) . . ?
N62A O26 O28B 48.1(6) . . ?
N62B O26 O28B 54.3(7) . . ?
O27A O29 N61 56.8(5) . . ?
O27A O29 O29 97.2(6) . 6_554 ?
N61 O29 O29 48.2(4) . 6_554 ?
N64B O30 N64A 25.5(6) . . ?
O42B O41 N66 59.9(9) 6_544 . ?
O42B O41 O41 99.0(9) 6_544 6_544 ?
N66 O41 O41 45.7(4) . 6_544 ?
C5 N1 C1 115.4(4) . . ?
C5 N1 Ag1 120.0(3) . . ?
C1 N1 Ag1 124.4(3) . . ?
C3 N2 C6 124.4(4) . . ?
C3 N2 C9 123.1(4) . . ?
C6 N2 C9 112.4(3) . . ?
C10 N3 C14 117.2(4) . . ?
C10 N3 Ag1 126.6(3) . . ?
C14 N3 Ag1 116.2(3) . . ?
C12 N4 C15 125.2(4) . . ?
C12 N4 C18 122.5(4) . . ?
C15 N4 C18 111.6(4) . . ?
C19 N5 C23 116.1(4) . . ?
C19 N5 Ag2 122.3(4) . . ?
C23 N5 Ag2 121.4(3) . . ?
C21 N6 C27 124.1(4) . . ?
C21 N6 C24 123.4(4) . . ?
C27 N6 C24 111.0(4) . . ?
C32 N7 C28 116.8(4) . . ?
C32 N7 Ag2 123.0(3) . . ?
C28 N7 Ag2 119.8(3) . . ?
C30 N8 C33 124.2(4) . . ?
C30 N8 C36 123.7(4) . . ?
C33 N8 C36 112.0(4) . . ?
C41 N9 C37 116.4(4) . . ?
C41 N9 Ag3 119.9(3) . . ?
C37 N9 Ag3 123.1(3) . . ?
C39 N10 C42 124.2(4) . . ?
C39 N10 C45 123.1(4) . . ?
C42 N10 C45 112.7(3) . . ?
C50 N11 C46 117.1(4) . . ?
C50 N11 Ag3 122.5(3) . . ?
C46 N11 Ag3 120.2(3) . . ?
C48 N12 C51 124.2(4) . . ?
C48 N12 C54 123.1(4) . . ?
C51 N12 C54 112.5(3) . . ?
C55 N13 C59 116.2(4) . . ?
C55 N13 Ag4 124.5(4) . . ?
C59 N13 Ag4 118.5(3) . . ?
C57 N14 C63 124.5(4) . . ?
C57 N14 C60 123.5(4) . . ?
C63 N14 C60 111.9(3) . . ?
C68 N15 C64 116.5(4) . . ?
C68 N15 Ag4 121.6(4) . . ?
C64 N15 Ag4 121.2(3) . . ?
C66 N16 C72 123.0(4) . . ?
C66 N16 C69 123.9(4) . . ?
C72 N16 C69 112.6(3) . . ?
C73 N17 C77 116.6(4) . . ?
C73 N17 Ag5 122.0(3) . . ?
C77 N17 Ag5 121.3(3) . . ?
C75 N18 C81 122.5(4) . . ?
C75 N18 C78 123.9(4) . . ?
C81 N18 C78 112.2(3) . . ?
C82 N19 C86 116.4(4) . . ?
C82 N19 Ag5 119.0(3) . . ?
C86 N19 Ag5 124.0(3) . . ?
C84 N20 C90 123.5(4) . . ?
C84 N20 C87 123.4(4) . . ?
C90 N20 C87 113.0(4) . . ?
C91 N21 C95 115.8(4) . . ?
C91 N21 Ag6 124.6(3) . . ?
C95 N21 Ag6 119.3(3) . . ?
C93 N22 C96 124.7(4) . . ?
C93 N22 C99 122.6(4) . . ?
C96 N22 C99 112.6(3) . . ?
C100 N23 C104 116.8(4) . . ?
C100 N23 Ag6 123.6(3) . . ?
C104 N23 Ag6 119.1(3) . . ?
C102 N24 C108 122.6(3) . . ?
C102 N24 C105 124.7(3) . . ?
C108 N24 C105 112.2(3) . . ?
C113 N25 C109 116.1(4) . . ?
C113 N25 Ag7 122.6(3) . . ?
C109 N25 Ag7 120.9(3) . . ?
C111 N26 C114 125.2(4) . . ?
C111 N26 C117 123.0(4) . . ?
C114 N26 C117 111.1(3) . . ?
C118 N27 C122 116.3(4) . . ?
C118 N27 Ag7 118.5(3) . . ?
C122 N27 Ag7 124.4(4) . . ?
C120 N28 C126 124.6(4) . . ?
C120 N28 C123 122.9(4) . . ?
C126 N28 C123 112.4(3) . . ?
C127 N29 C131 116.7(4) . . ?
C127 N29 Ag8 124.1(3) . . ?
C131 N29 Ag8 118.9(3) . . ?
C129 N30 C132 124.6(3) . . ?
C129 N30 C135 122.8(3) . . ?
C132 N30 C135 112.6(3) . . ?
C136 N31 C140 114.8(4) . . ?
C136 N31 Ag8 118.0(3) . . ?
C140 N31 Ag8 127.2(3) . . ?
C138 N32 C144 126.0(4) . . ?
C138 N32 C141 120.9(4) . . ?
C144 N32 C141 112.3(3) . . ?
C145 N33 C149 115.8(4) . . ?
C145 N33 Ag9 120.8(3) . . ?
C149 N33 Ag9 123.1(4) . . ?
C147 N34 C153 124.4(4) . . ?
C147 N34 C150 123.5(4) . . ?
C153 N34 C150 111.8(4) . . ?
C158 N35 C154 116.7(4) . . ?
C158 N35 Ag9 122.2(3) . . ?
C154 N35 Ag9 121.0(3) . . ?
C156 N36 C159 123.2(4) . . ?
C156 N36 C162 123.6(4) . . ?
C159 N36 C162 112.4(3) . . ?
C167 N37 C163 116.3(4) . . ?
C167 N37 Ag10 119.8(3) . . ?
C163 N37 Ag10 123.7(3) . . ?
C165 N38 C168 124.6(4) . . ?
C165 N38 C171 123.2(4) . . ?
C168 N38 C171 111.6(3) . . ?
C172 N39 C176 115.7(4) . . ?
C172 N39 Ag10 124.0(3) . . ?
C176 N39 Ag10 119.8(3) . . ?
C174 N40 C177 124.3(4) . . ?
C174 N40 C180 123.6(4) . . ?
C177 N40 C180 112.0(3) . . ?
C185 N41 C181 116.1(4) . . ?
C185 N41 Ag11 119.8(3) . . ?
C181 N41 Ag11 123.9(3) . . ?
C183 N42 C189 124.8(4) . . ?
C183 N42 C186 123.0(4) . . ?
C189 N42 C186 111.9(3) . . ?
C190 N43 C194 115.7(4) . . ?
C190 N43 Ag11 119.1(3) . . ?
C194 N43 Ag11 124.7(3) . . ?
C192 N44 C198 124.6(4) . . ?
C192 N44 C195 122.7(4) . . ?
C198 N44 C195 112.6(3) . . ?
C203 N45 C199 116.2(4) . . ?
C203 N45 Ag12 121.8(4) . . ?
C199 N45 Ag12 121.9(4) . . ?
C201 N46 C204 123.6(4) . . ?
C201 N46 C207 124.0(4) . . ?
C204 N46 C207 112.1(3) . . ?
C212 N47 C208 116.0(4) . . ?
C212 N47 Ag12 119.6(4) . . ?
C208 N47 Ag12 123.9(4) . . ?
C210 N48 C213 123.8(4) . . ?
C210 N48 C216 124.0(4) . . ?
C213 N48 C216 112.0(3) . . ?
O39 N49 O1 119.8(5) . . ?
O39 N49 O37 118.4(5) . . ?
O1 N49 O37 121.8(5) . . ?
O3 N50 O4 121.3(4) . . ?
O3 N50 O2 120.3(4) . . ?
O4 N50 O2 118.4(4) . . ?
O5 N51 O6 119.8(2) . . ?
O5 N51 O6 119.8(2) . 6_544 ?
O6 N51 O6 120.5(5) . 6_544 ?
O8 N52 O8 121.9(6) . 6_554 ?
O8 N52 O7 114.0(5) . . ?
O8 N52 O7 121.7(5) 6_554 . ?
O8 N52 O7 121.7(5) . 6_554 ?
O8 N52 O7 114.0(5) 6_554 6_554 ?
O7 N52 O7 32.7(6) . 6_554 ?
O9 N53 O9 121.4(6) 6_544 . ?
O9 N53 O10 119.3(3) 6_544 . ?
O9 N53 O10 119.3(3) . . ?
O12 N54 O11 119.0(3) . . ?
O12 N54 O11 119.0(3) . 6_554 ?
O11 N54 O11 121.9(5) . 6_554 ?
O13 N55 O13 122.1(5) 6_544 . ?
O13 N55 O14 119.0(3) 6_544 . ?
O13 N55 O14 119.0(3) . . ?
O16 N56 O15 120.5(2) . . ?
O16 N56 O15 120.5(2) . 6_544 ?
O15 N56 O15 119.0(5) . 6_544 ?
O18 N57 O17 120.4(3) . 6_554 ?
O18 N57 O17 120.4(3) . . ?
O17 N57 O17 119.3(6) 6_554 . ?
O20 N58 O20 121.0(5) . 6_454 ?
O20 N58 O19 119.5(3) . . ?
O20 N58 O19 119.5(3) 6_454 . ?
O22 N59 O22 122.5(6) . 6_454 ?
O22 N59 O21 118.8(3) . . ?
O22 N59 O21 118.8(3) 6_454 . ?
O25 N60 O23 121.2(4) . . ?
O25 N60 O24 120.4(4) . . ?
O23 N60 O24 118.4(4) . . ?
O27A N61 O27A 177.2(10) . 6_554 ?
O27A N61 O29 126.2(7) . 6_554 ?
O27A N61 O29 56.3(5) 6_554 6_554 ?
O27A N61 O29 56.3(5) . . ?
O27A N61 O29 126.2(7) 6_554 . ?
O29 N61 O29 83.6(8) 6_554 . ?
O27A N61 O27B 53.4(5) . . ?
O27A N61 O27B 124.4(6) 6_554 . ?
O29 N61 O27B 129.0(4) 6_554 . ?
O29 N61 O27B 108.2(5) . . ?
O27A N61 O27B 124.4(6) . 6_554 ?
O27A N61 O27B 53.4(5) 6_554 6_554 ?
O29 N61 O27B 108.2(5) 6_554 6_554 ?
O29 N61 O27B 129.0(4) . 6_554 ?
O27B N61 O27B 101.6(7) . 6_554 ?
O36 N63 O36 120.9(6) . 6_454 ?
O36 N63 O35 119.6(3) . . ?
O36 N63 O35 119.6(3) 6_454 . ?
O34 N65 O33 120.5(4) . . ?
O34 N65 O32 119.3(4) . . ?
O33 N65 O32 120.3(4) . . ?
O42B N66 O42B 173.8(14) . 6_544 ?
O42B N66 O41 48.1(6) . 6_544 ?
O42B N66 O41 126.2(9) 6_544 6_544 ?
O42B N66 O41 126.2(9) . . ?
O42B N66 O41 48.1(6) 6_544 . ?
O41 N66 O41 88.5(9) 6_544 . ?
O42B N66 O42A 58.5(6) . . ?
O42B N66 O42A 126.5(8) 6_544 . ?
O41 N66 O42A 105.7(5) 6_544 . ?
O41 N66 O42A 132.3(5) . . ?
O42B N66 O42A 126.5(8) . 6_544 ?
O42B N66 O42A 58.5(6) 6_544 6_544 ?
O41 N66 O42A 132.3(5) 6_544 6_544 ?
O41 N66 O42A 105.7(5) . 6_544 ?
O42A N66 O42A 97.5(9) . 6_544 ?
O41 O42B N66 72.0(8) 6_544 . ?
O41 O42B Ag1 123.3(11) 6_544 4_564 ?
N66 O42B Ag1 134.5(8) . 4_564 ?
O29 O27A N61 66.9(6) . . ?
O29 O27A Ag8 122.3(6) . . ?
N61 O27A Ag8 134.5(6) . . ?
N61 O27B Ag8 121.7(5) . . ?
O26 N62A O40A 155.2(13) . . ?
O26 N62A O28B 89.6(8) . . ?
O40A N62A O28B 115.2(11) . . ?
N62A O28B O26 42.3(5) . . ?
O40B N62B O26 117.2(10) . . ?
O40B N62B O28A 125.8(10) . . ?
O26 N62B O28A 116.9(9) . . ?
O38A N64A O30 124.0(8) . . ?
O38A N64A O31B 116.8(9) . . ?
O30 N64A O31B 119.0(8) . . ?
O30 N64B O38B 131.9(12) . . ?
O30 N64B O31A 108.4(8) . . ?
O38B N64B O31A 119.7(11) . . ?
N1 C1 C2 123.4(4) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 120.3(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
N2 C3 C2 122.5(4) . . ?
N2 C3 C4 122.0(4) . . ?
C2 C3 C4 115.5(4) . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 125.3(4) . . ?
N1 C5 H5 117.3 . . ?
C4 C5 H5 117.3 . . ?
N2 C6 C7 103.2(3) . . ?
N2 C6 H6A 111.1 . . ?
C7 C6 H6A 111.1 . . ?
N2 C6 H6B 111.1 . . ?
C7 C6 H6B 111.1 . . ?
H6A C6 H6B 109.1 . . ?
C8 C7 C6 105.4(4) . . ?
C8 C7 H7A 110.7 . . ?
C6 C7 H7A 110.7 . . ?
C8 C7 H7B 110.7 . . ?
C6 C7 H7B 110.7 . . ?
H7A C7 H7B 108.8 . . ?
C7 C8 C9 105.0(4) . . ?
C7 C8 H8A 110.7 . . ?
C9 C8 H8A 110.7 . . ?
C7 C8 H8B 110.7 . . ?
C9 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
N2 C9 C8 104.0(3) . . ?
N2 C9 H9A 110.9 . . ?
C8 C9 H9A 110.9 . . ?
N2 C9 H9B 110.9 . . ?
C8 C9 H9B 110.9 . . ?
H9A C9 H9B 109.0 . . ?
N3 C10 C11 124.9(4) . . ?
N3 C10 H10 117.5 . . ?
C11 C10 H10 117.5 . . ?
C10 C11 C12 119.2(4) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
N4 C12 C13 122.0(4) . . ?
N4 C12 C11 123.0(4) . . ?
C13 C12 C11 115.0(4) . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
N3 C14 C13 122.8(4) . . ?
N3 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
N4 C15 C16 104.3(4) . . ?
N4 C15 H15A 110.9 . . ?
C16 C15 H15A 110.9 . . ?
N4 C15 H15B 110.9 . . ?
C16 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
C17 C16 C15 104.0(4) . . ?
C17 C16 H16A 110.9 . . ?
C15 C16 H16A 110.9 . . ?
C17 C16 H16B 110.9 . . ?
C15 C16 H16B 110.9 . . ?
H16A C16 H16B 109.0 . . ?
C18 C17 C16 106.4(4) . . ?
C18 C17 H17A 110.4 . . ?
C16 C17 H17A 110.4 . . ?
C18 C17 H17B 110.4 . . ?
C16 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
N4 C18 C17 104.1(4) . . ?
N4 C18 H18A 110.9 . . ?
C17 C18 H18A 110.9 . . ?
N4 C18 H18B 110.9 . . ?
C17 C18 H18B 110.9 . . ?
H18A C18 H18B 109.0 . . ?
N5 C19 C20 123.2(5) . . ?
N5 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C19 C20 C21 120.5(5) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
N6 C21 C20 121.9(4) . . ?
N6 C21 C22 121.8(4) . . ?
C20 C21 C22 116.2(4) . . ?
C23 C22 C21 119.5(5) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 N5 124.1(5) . . ?
C22 C23 H23 117.9 . . ?
N5 C23 H23 117.9 . . ?
N6 C24 C25 104.0(4) . . ?
N6 C24 H24A 110.9 . . ?
C25 C24 H24A 110.9 . . ?
N6 C24 H24B 110.9 . . ?
C25 C24 H24B 110.9 . . ?
H24A C24 H24B 109.0 . . ?
C24 C25 C26 102.6(4) . . ?
C24 C25 H25A 111.3 . . ?
C26 C25 H25A 111.3 . . ?
C24 C25 H25B 111.3 . . ?
C26 C25 H25B 111.3 . . ?
H25A C25 H25B 109.2 . . ?
C27 C26 C25 103.1(4) . . ?
C27 C26 H26A 111.1 . . ?
C25 C26 H26A 111.1 . . ?
C27 C26 H26B 111.1 . . ?
C25 C26 H26B 111.1 . . ?
H26A C26 H26B 109.1 . . ?
N6 C27 C26 104.3(4) . . ?
N6 C27 H27A 110.9 . . ?
C26 C27 H27A 110.9 . . ?
N6 C27 H27B 110.9 . . ?
C26 C27 H27B 110.9 . . ?
H27A C27 H27B 108.9 . . ?
C29 C28 N7 124.2(5) . . ?
C29 C28 H28 117.9 . . ?
N7 C28 H28 117.9 . . ?
C28 C29 C30 119.3(5) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
N8 C30 C31 122.1(4) . . ?
N8 C30 C29 121.3(4) . . ?
C31 C30 C29 116.6(4) . . ?
C32 C31 C30 120.2(5) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
N7 C32 C31 122.8(5) . . ?
N7 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
N8 C33 C34 104.4(4) . . ?
N8 C33 H33A 110.9 . . ?
C34 C33 H33A 110.9 . . ?
N8 C33 H33B 110.9 . . ?
C34 C33 H33B 110.9 . . ?
H33A C33 H33B 108.9 . . ?
C33 C34 C35 103.5(4) . . ?
C33 C34 H34A 111.1 . . ?
C35 C34 H34A 111.1 . . ?
C33 C34 H34B 111.1 . . ?
C35 C34 H34B 111.1 . . ?
H34A C34 H34B 109.0 . . ?
C36 C35 C34 103.7(4) . . ?
C36 C35 H35A 111.0 . . ?
C34 C35 H35A 111.0 . . ?
C36 C35 H35B 111.0 . . ?
C34 C35 H35B 111.0 . . ?
H35A C35 H35B 109.0 . . ?
N8 C36 C35 104.6(4) . . ?
N8 C36 H36A 110.8 . . ?
C35 C36 H36A 110.8 . . ?
N8 C36 H36B 110.8 . . ?
C35 C36 H36B 110.8 . . ?
H36A C36 H36B 108.9 . . ?
N9 C37 C38 123.0(4) . . ?
N9 C37 H37 118.5 . . ?
C38 C37 H37 118.5 . . ?
C37 C38 C39 120.2(4) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
N10 C39 C38 122.2(4) . . ?
N10 C39 C40 121.2(4) . . ?
C38 C39 C40 116.6(4) . . ?
C41 C40 C39 119.6(4) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 N9 124.0(4) . . ?
C40 C41 H41 118.0 . . ?
N9 C41 H41 118.0 . . ?
N10 C42 C43 103.6(3) . . ?
N10 C42 H42A 111.0 . . ?
C43 C42 H42A 111.0 . . ?
N10 C42 H42B 111.0 . . ?
C43 C42 H42B 111.0 . . ?
H42A C42 H42B 109.0 . . ?
C44 C43 C42 103.2(3) . . ?
C44 C43 H43A 111.1 . . ?
C42 C43 H43A 111.1 . . ?
C44 C43 H43B 111.1 . . ?
C42 C43 H43B 111.1 . . ?
H43A C43 H43B 109.1 . . ?
C45 C44 C43 104.2(3) . . ?
C45 C44 H44A 110.9 . . ?
C43 C44 H44A 110.9 . . ?
C45 C44 H44B 110.9 . . ?
C43 C44 H44B 110.9 . . ?
H44A C44 H44B 108.9 . . ?
N10 C45 C44 102.8(3) . . ?
N10 C45 H45A 111.2 . . ?
C44 C45 H45A 111.2 . . ?
N10 C45 H45B 111.2 . . ?
C44 C45 H45B 111.2 . . ?
H45A C45 H45B 109.1 . . ?
N11 C46 C47 123.3(4) . . ?
N11 C46 H46 118.3 . . ?
C47 C46 H46 118.3 . . ?
C46 C47 C48 120.6(4) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
N12 C48 C49 123.3(4) . . ?
N12 C48 C47 122.0(4) . . ?
C49 C48 C47 114.7(4) . . ?
C50 C49 C48 121.3(4) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
N11 C50 C49 122.7(4) . . ?
N11 C50 H50 118.6 . . ?
C49 C50 H50 118.6 . . ?
N12 C51 C52 103.2(4) . . ?
N12 C51 H51A 111.1 . . ?
C52 C51 H51A 111.1 . . ?
N12 C51 H51B 111.1 . . ?
C52 C51 H51B 111.1 . . ?
H51A C51 H51B 109.1 . . ?
C53 C52 C51 105.2(4) . . ?
C53 C52 H52A 110.7 . . ?
C51 C52 H52A 110.7 . . ?
C53 C52 H52B 110.7 . . ?
C51 C52 H52B 110.7 . . ?
H52A C52 H52B 108.8 . . ?
C54 C53 C52 104.4(4) . . ?
C54 C53 H53A 110.9 . . ?
C52 C53 H53A 110.9 . . ?
C54 C53 H53B 110.9 . . ?
C52 C53 H53B 110.9 . . ?
H53A C53 H53B 108.9 . . ?
N12 C54 C53 103.3(3) . . ?
N12 C54 H54A 111.1 . . ?
C53 C54 H54A 111.1 . . ?
N12 C54 H54B 111.1 . . ?
C53 C54 H54B 111.1 . . ?
H54A C54 H54B 109.1 . . ?
N13 C55 C56 123.8(5) . . ?
N13 C55 H55 118.1 . . ?
C56 C55 H55 118.1 . . ?
C55 C56 C57 120.3(4) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
N14 C57 C56 122.9(4) . . ?
N14 C57 C58 121.1(4) . . ?
C56 C57 C58 116.0(4) . . ?
C59 C58 C57 119.5(5) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
N13 C59 C58 124.1(5) . . ?
N13 C59 H59 118.0 . . ?
C58 C59 H59 118.0 . . ?
N14 C60 C61 104.2(3) . . ?
N14 C60 H60A 110.9 . . ?
C61 C60 H60A 110.9 . . ?
N14 C60 H60B 110.9 . . ?
C61 C60 H60B 110.9 . . ?
H60A C60 H60B 108.9 . . ?
C62 C61 C60 104.6(4) . . ?
C62 C61 H61A 110.8 . . ?
C60 C61 H61A 110.8 . . ?
C62 C61 H61B 110.8 . . ?
C60 C61 H61B 110.8 . . ?
H61A C61 H61B 108.9 . . ?
C61 C62 C63 105.2(4) . . ?
C61 C62 H62A 110.7 . . ?
C63 C62 H62A 110.7 . . ?
C61 C62 H62B 110.7 . . ?
C63 C62 H62B 110.7 . . ?
H62A C62 H62B 108.8 . . ?
N14 C63 C62 103.9(4) . . ?
N14 C63 H63A 111.0 . . ?
C62 C63 H63A 111.0 . . ?
N14 C63 H63B 111.0 . . ?
C62 C63 H63B 111.0 . . ?
H63A C63 H63B 109.0 . . ?
C65 C64 N15 123.3(5) . . ?
C65 C64 H64 118.3 . . ?
N15 C64 H64 118.3 . . ?
C64 C65 C66 119.1(5) . . ?
C64 C65 H65 120.4 . . ?
C66 C65 H65 120.4 . . ?
N16 C66 C67 122.3(4) . . ?
N16 C66 C65 120.9(4) . . ?
C67 C66 C65 116.8(4) . . ?
C68 C67 C66 119.3(4) . . ?
C68 C67 H67 120.3 . . ?
C66 C67 H67 120.3 . . ?
N15 C68 C67 124.5(5) . . ?
N15 C68 H68 117.7 . . ?
C67 C68 H68 117.7 . . ?
N16 C69 C70 104.2(3) . . ?
N16 C69 H69A 110.9 . . ?
C70 C69 H69A 110.9 . . ?
N16 C69 H69B 110.9 . . ?
C70 C69 H69B 110.9 . . ?
H69A C69 H69B 108.9 . . ?
C71 C70 C69 103.0(3) . . ?
C71 C70 H70A 111.2 . . ?
C69 C70 H70A 111.2 . . ?
C71 C70 H70B 111.2 . . ?
C69 C70 H70B 111.2 . . ?
H70A C70 H70B 109.1 . . ?
C72 C71 C70 104.2(3) . . ?
C72 C71 H71A 110.9 . . ?
C70 C71 H71A 110.9 . . ?
C72 C71 H71B 110.9 . . ?
C70 C71 H71B 110.9 . . ?
H71A C71 H71B 108.9 . . ?
N16 C72 C71 103.5(3) . . ?
N16 C72 H72A 111.1 . . ?
C71 C72 H72A 111.1 . . ?
N16 C72 H72B 111.1 . . ?
C71 C72 H72B 111.1 . . ?
H72A C72 H72B 109.0 . . ?
N17 C73 C74 124.0(5) . . ?
N17 C73 H73 118.0 . . ?
C74 C73 H73 118.0 . . ?
C73 C74 C75 119.8(4) . . ?
C73 C74 H74 120.1 . . ?
C75 C74 H74 120.1 . . ?
N18 C75 C76 121.7(4) . . ?
N18 C75 C74 122.0(4) . . ?
C76 C75 C74 116.2(4) . . ?
C77 C76 C75 119.9(4) . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
N17 C77 C76 123.1(5) . . ?
N17 C77 H77 118.5 . . ?
C76 C77 H77 118.5 . . ?
N18 C78 C79 102.2(4) . . ?
N18 C78 H78A 111.3 . . ?
C79 C78 H78A 111.3 . . ?
N18 C78 H78B 111.3 . . ?
C79 C78 H78B 111.3 . . ?
H78A C78 H78B 109.2 . . ?
C78 C79 C80 103.0(4) . . ?
C78 C79 H79A 111.2 . . ?
C80 C79 H79A 111.2 . . ?
C78 C79 H79B 111.2 . . ?
C80 C79 H79B 111.2 . . ?
H79A C79 H79B 109.1 . . ?
C81 C80 C79 103.7(4) . . ?
C81 C80 H80A 111.0 . . ?
C79 C80 H80A 111.0 . . ?
C81 C80 H80B 111.0 . . ?
C79 C80 H80B 111.0 . . ?
H80A C80 H80B 109.0 . . ?
N18 C81 C80 103.6(3) . . ?
N18 C81 H81A 111.0 . . ?
C80 C81 H81A 111.0 . . ?
N18 C81 H81B 111.0 . . ?
C80 C81 H81B 111.0 . . ?
H81A C81 H81B 109.0 . . ?
N19 C82 C83 123.5(5) . . ?
N19 C82 H82 118.3 . . ?
C83 C82 H82 118.3 . . ?
C82 C83 C84 119.9(5) . . ?
C82 C83 H83 120.1 . . ?
C84 C83 H83 120.1 . . ?
N20 C84 C83 122.1(5) . . ?
N20 C84 C85 121.5(4) . . ?
C83 C84 C85 116.4(4) . . ?
C86 C85 C84 119.3(5) . . ?
C86 C85 H85 120.4 . . ?
C84 C85 H85 120.4 . . ?
N19 C86 C85 124.5(5) . . ?
N19 C86 H86 117.8 . . ?
C85 C86 H86 117.8 . . ?
N20 C87 C88 103.0(4) . . ?
N20 C87 H87A 111.2 . . ?
C88 C87 H87A 111.2 . . ?
N20 C87 H87B 111.2 . . ?
C88 C87 H87B 111.2 . . ?
H87A C87 H87B 109.1 . . ?
C89 C88 C87 104.4(4) . . ?
C89 C88 H88A 110.9 . . ?
C87 C88 H88A 110.9 . . ?
C89 C88 H88B 110.9 . . ?
C87 C88 H88B 110.9 . . ?
H88A C88 H88B 108.9 . . ?
C88 C89 C90 104.5(4) . . ?
C88 C89 H89A 110.9 . . ?
C90 C89 H89A 110.9 . . ?
C88 C89 H89B 110.9 . . ?
C90 C89 H89B 110.9 . . ?
H89A C89 H89B 108.9 . . ?
N20 C90 C89 102.3(4) . . ?
N20 C90 H90A 111.3 . . ?
C89 C90 H90A 111.3 . . ?
N20 C90 H90B 111.3 . . ?
C89 C90 H90B 111.3 . . ?
H90A C90 H90B 109.2 . . ?
N21 C91 C92 124.3(4) . . ?
N21 C91 H91 117.9 . . ?
C92 C91 H91 117.9 . . ?
C91 C92 C93 120.0(4) . . ?
C91 C92 H92 120.0 . . ?
C93 C92 H92 120.0 . . ?
N22 C93 C94 121.8(4) . . ?
N22 C93 C92 122.2(4) . . ?
C94 C93 C92 116.0(4) . . ?
C95 C94 C93 120.0(4) . . ?
C95 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C95 N21 123.7(4) . . ?
C94 C95 H95 118.1 . . ?
N21 C95 H95 118.1 . . ?
N22 C96 C97 104.1(3) . . ?
N22 C96 H96A 110.9 . . ?
C97 C96 H96A 110.9 . . ?
N22 C96 H96B 110.9 . . ?
C97 C96 H96B 110.9 . . ?
H96A C96 H96B 109.0 . . ?
C98 C97 C96 104.0(3) . . ?
C98 C97 H97A 111.0 . . ?
C96 C97 H97A 111.0 . . ?
C98 C97 H97B 111.0 . . ?
C96 C97 H97B 111.0 . . ?
H97A C97 H97B 109.0 . . ?
C97 C98 C99 105.5(3) . . ?
C97 C98 H98A 110.6 . . ?
C99 C98 H98A 110.6 . . ?
C97 C98 H98B 110.6 . . ?
C99 C98 H98B 110.6 . . ?
H98A C98 H98B 108.8 . . ?
N22 C99 C98 102.7(3) . . ?
N22 C99 H99A 111.2 . . ?
C98 C99 H99A 111.2 . . ?
N22 C99 H99B 111.2 . . ?
C98 C99 H99B 111.2 . . ?
H99A C99 H99B 109.1 . . ?
N23 C100 C101 123.5(4) . . ?
N23 C100 H100 118.2 . . ?
C101 C100 H100 118.2 . . ?
C100 C101 C102 119.9(4) . . ?
C100 C101 H101 120.0 . . ?
C102 C101 H101 120.0 . . ?
N24 C102 C101 122.9(4) . . ?
N24 C102 C103 121.3(4) . . ?
C101 C102 C103 115.8(4) . . ?
C104 C103 C102 120.1(4) . . ?
C104 C103 H103 119.9 . . ?
C102 C103 H103 119.9 . . ?
N23 C104 C103 123.8(4) . . ?
N23 C104 H104 118.1 . . ?
C103 C104 H104 118.1 . . ?
N24 C105 C106 103.6(3) . . ?
N24 C105 H10A 111.0 . . ?
C106 C105 H10A 111.0 . . ?
N24 C105 H10B 111.0 . . ?
C106 C105 H10B 111.0 . . ?
H10A C105 H10B 109.0 . . ?
C105 C106 C107 103.4(3) . . ?
C105 C106 H10C 111.1 . . ?
C107 C106 H10C 111.1 . . ?
C105 C106 H10D 111.1 . . ?
C107 C106 H10D 111.1 . . ?
H10C C106 H10D 109.1 . . ?
C108 C107 C106 104.2(3) . . ?
C108 C107 H10E 110.9 . . ?
C106 C107 H10E 110.9 . . ?
C108 C107 H10F 110.9 . . ?
C106 C107 H10F 110.9 . . ?
H10E C107 H10F 108.9 . . ?
N24 C108 C107 104.2(3) . . ?
N24 C108 H10G 110.9 . . ?
C107 C108 H10G 110.9 . . ?
N24 C108 H10H 110.9 . . ?
C107 C108 H10H 110.9 . . ?
H10G C108 H10H 108.9 . . ?
N25 C109 C110 123.5(4) . . ?
N25 C109 H109 118.2 . . ?
C110 C109 H109 118.2 . . ?
C109 C110 C111 120.3(4) . . ?
C109 C110 H110 119.8 . . ?
C111 C110 H110 119.8 . . ?
N26 C111 C112 123.3(4) . . ?
N26 C111 C110 122.3(4) . . ?
C112 C111 C110 114.4(4) . . ?
C113 C112 C111 120.4(4) . . ?
C113 C112 H112 119.8 . . ?
C111 C112 H112 119.8 . . ?
N25 C113 C112 125.0(5) . . ?
N25 C113 H113 117.5 . . ?
C112 C113 H113 117.5 . . ?
N26 C114 C115 103.5(3) . . ?
N26 C114 H11A 111.1 . . ?
C115 C114 H11A 111.1 . . ?
N26 C114 H11B 111.1 . . ?
C115 C114 H11B 111.1 . . ?
H11A C114 H11B 109.0 . . ?
C114 C115 C116 102.3(3) . . ?
C114 C115 H11C 111.3 . . ?
C116 C115 H11C 111.3 . . ?
C114 C115 H11D 111.3 . . ?
C116 C115 H11D 111.3 . . ?
H11C C115 H11D 109.2 . . ?
C117 C116 C115 104.1(3) . . ?
C117 C116 H11E 110.9 . . ?
C115 C116 H11E 110.9 . . ?
C117 C116 H11F 110.9 . . ?
C115 C116 H11F 110.9 . . ?
H11E C116 H11F 109.0 . . ?
N26 C117 C116 103.6(4) . . ?
N26 C117 H11G 111.0 . . ?
C116 C117 H11G 111.0 . . ?
N26 C117 H11H 111.0 . . ?
C116 C117 H11H 111.0 . . ?
H11G C117 H11H 109.0 . . ?
N27 C118 C119 124.1(5) . . ?
N27 C118 H118 118.0 . . ?
C119 C118 H118 118.0 . . ?
C118 C119 C120 120.0(5) . . ?
C118 C119 H119 120.0 . . ?
C120 C119 H119 120.0 . . ?
N28 C120 C119 122.2(4) . . ?
N28 C120 C121 121.1(4) . . ?
C119 C120 C121 116.7(4) . . ?
C122 C121 C120 118.2(4) . . ?
C122 C121 H121 120.9 . . ?
C120 C121 H121 120.9 . . ?
N27 C122 C121 124.5(5) . . ?
N27 C122 H122 117.8 . . ?
C121 C122 H122 117.8 . . ?
N28 C123 C124 103.0(4) . . ?
N28 C123 H12A 111.2 . . ?
C124 C123 H12A 111.2 . . ?
N28 C123 H12B 111.2 . . ?
C124 C123 H12B 111.2 . . ?
H12A C123 H12B 109.1 . . ?
C125 C124 C123 105.2(4) . . ?
C125 C124 H12C 110.7 . . ?
C123 C124 H12C 110.7 . . ?
C125 C124 H12D 110.7 . . ?
C123 C124 H12D 110.7 . . ?
H12C C124 H12D 108.8 . . ?
C124 C125 C126 106.1(4) . . ?
C124 C125 H12E 110.5 . . ?
C126 C125 H12E 110.5 . . ?
C124 C125 H12F 110.5 . . ?
C126 C125 H12F 110.5 . . ?
H12E C125 H12F 108.7 . . ?
N28 C126 C125 103.5(3) . . ?
N28 C126 H12G 111.1 . . ?
C125 C126 H12G 111.1 . . ?
N28 C126 H12H 111.1 . . ?
C125 C126 H12H 111.1 . . ?
H12G C126 H12H 109.0 . . ?
N29 C127 C128 124.1(4) . . ?
N29 C127 H127 118.0 . . ?
C128 C127 H127 118.0 . . ?
C127 C128 C129 119.2(4) . . ?
C127 C128 H128 120.4 . . ?
C129 C128 H128 120.4 . . ?
N30 C129 C130 122.0(4) . . ?
N30 C129 C128 121.6(4) . . ?
C130 C129 C128 116.4(4) . . ?
C131 C130 C129 120.5(4) . . ?
C131 C130 H130 119.7 . . ?
C129 C130 H130 119.7 . . ?
C130 C131 N29 123.1(4) . . ?
C130 C131 H131 118.5 . . ?
N29 C131 H131 118.5 . . ?
N30 C132 C133 103.5(3) . . ?
N30 C132 H13A 111.1 . . ?
C133 C132 H13A 111.1 . . ?
N30 C132 H13B 111.1 . . ?
C133 C132 H13B 111.1 . . ?
H13A C132 H13B 109.0 . . ?
C134 C133 C132 106.0(4) . . ?
C134 C133 H13C 110.5 . . ?
C132 C133 H13C 110.5 . . ?
C134 C133 H13D 110.5 . . ?
C132 C133 H13D 110.5 . . ?
H13C C133 H13D 108.7 . . ?
C133 C134 C135 105.6(3) . . ?
C133 C134 H13E 110.6 . . ?
C135 C134 H13E 110.6 . . ?
C133 C134 H13F 110.6 . . ?
C135 C134 H13F 110.6 . . ?
H13E C134 H13F 108.8 . . ?
N30 C135 C134 103.6(3) . . ?
N30 C135 H13G 111.0 . . ?
C134 C135 H13G 111.0 . . ?
N30 C135 H13H 111.0 . . ?
C134 C135 H13H 111.0 . . ?
H13G C135 H13H 109.0 . . ?
N31 C136 C137 124.7(5) . . ?
N31 C136 H136 117.6 . . ?
C137 C136 H136 117.6 . . ?
C136 C137 C138 120.2(4) . . ?
C136 C137 H137 119.9 . . ?
C138 C137 H137 119.9 . . ?
N32 C138 C137 121.5(4) . . ?
N32 C138 C139 123.0(4) . . ?
C137 C138 C139 115.5(4) . . ?
C140 C139 C138 119.9(4) . . ?
C140 C139 H139 120.0 . . ?
C138 C139 H139 120.0 . . ?
N31 C140 C139 124.8(4) . . ?
N31 C140 H140 117.6 . . ?
C139 C140 H140 117.6 . . ?
N32 C141 C142 103.6(4) . . ?
N32 C141 H14A 111.0 . . ?
C142 C141 H14A 111.0 . . ?
N32 C141 H14B 111.0 . . ?
C142 C141 H14B 111.0 . . ?
H14A C141 H14B 109.0 . . ?
C143 C142 C141 103.3(4) . . ?
C143 C142 H14C 111.1 . . ?
C141 C142 H14C 111.1 . . ?
C143 C142 H14D 111.1 . . ?
C141 C142 H14D 111.1 . . ?
H14C C142 H14D 109.1 . . ?
C144 C143 C142 104.8(4) . . ?
C144 C143 H14E 110.8 . . ?
C142 C143 H14E 110.8 . . ?
C144 C143 H14F 110.8 . . ?
C142 C143 H14F 110.8 . . ?
H14E C143 H14F 108.9 . . ?
N32 C144 C143 103.4(4) . . ?
N32 C144 H14G 111.1 . . ?
C143 C144 H14G 111.1 . . ?
N32 C144 H14H 111.1 . . ?
C143 C144 H14H 111.1 . . ?
H14G C144 H14H 109.0 . . ?
N33 C145 C146 125.3(5) . . ?
N33 C145 H145 117.3 . . ?
C146 C145 H145 117.3 . . ?
C145 C146 C147 119.2(5) . . ?
C145 C146 H146 120.4 . . ?
C147 C146 H146 120.4 . . ?
N34 C147 C148 123.2(5) . . ?
N34 C147 C146 121.0(5) . . ?
C148 C147 C146 115.7(4) . . ?
C149 C148 C147 120.6(5) . . ?
C149 C148 H148 119.7 . . ?
C147 C148 H148 119.7 . . ?
N33 C149 C148 123.2(5) . . ?
N33 C149 H149 118.4 . . ?
C148 C149 H149 118.4 . . ?
N34 C150 C151 104.4(4) . . ?
N34 C150 H15C 110.9 . . ?
C151 C150 H15C 110.9 . . ?
N34 C150 H15D 110.9 . . ?
C151 C150 H15D 110.9 . . ?
H15C C150 H15D 108.9 . . ?
C150 C151 C152 103.5(4) . . ?
C150 C151 H15E 111.1 . . ?
C152 C151 H15E 111.1 . . ?
C150 C151 H15F 111.1 . . ?
C152 C151 H15F 111.1 . . ?
H15E C151 H15F 109.0 . . ?
C153 C152 C151 103.1(4) . . ?
C153 C152 H15G 111.2 . . ?
C151 C152 H15G 111.2 . . ?
C153 C152 H15H 111.2 . . ?
C151 C152 H15H 111.2 . . ?
H15G C152 H15H 109.1 . . ?
N34 C153 C152 104.2(4) . . ?
N34 C153 H15I 110.9 . . ?
C152 C153 H15I 110.9 . . ?
N34 C153 H15J 110.9 . . ?
C152 C153 H15J 110.9 . . ?
H15I C153 H15J 108.9 . . ?
N35 C154 C155 122.9(5) . . ?
N35 C154 H154 118.6 . . ?
C155 C154 H154 118.6 . . ?
C154 C155 C156 120.0(5) . . ?
C154 C155 H155 120.0 . . ?
C156 C155 H155 120.0 . . ?
N36 C156 C155 121.7(4) . . ?
N36 C156 C157 121.7(4) . . ?
C155 C156 C157 116.6(4) . . ?
C158 C157 C156 119.3(5) . . ?
C158 C157 H157 120.3 . . ?
C156 C157 H157 120.3 . . ?
N35 C158 C157 124.3(5) . . ?
N35 C158 H158 117.9 . . ?
C157 C158 H158 117.9 . . ?
N36 C159 C160 102.9(4) . . ?
N36 C159 H15K 111.2 . . ?
C160 C159 H15K 111.2 . . ?
N36 C159 H15L 111.2 . . ?
C160 C159 H15L 111.2 . . ?
H15K C159 H15L 109.1 . . ?
C161 C160 C159 105.3(4) . . ?
C161 C160 H16C 110.7 . . ?
C159 C160 H16C 110.7 . . ?
C161 C160 H16D 110.7 . . ?
C159 C160 H16D 110.7 . . ?
H16C C160 H16D 108.8 . . ?
C160 C161 C162 104.5(4) . . ?
C160 C161 H16E 110.8 . . ?
C162 C161 H16E 110.8 . . ?
C160 C161 H16F 110.8 . . ?
C162 C161 H16F 110.8 . . ?
H16E C161 H16F 108.9 . . ?
N36 C162 C161 104.0(4) . . ?
N36 C162 H16G 111.0 . . ?
C161 C162 H16G 111.0 . . ?
N36 C162 H16H 111.0 . . ?
C161 C162 H16H 111.0 . . ?
H16G C162 H16H 109.0 . . ?
N37 C163 C164 124.2(4) . . ?
N37 C163 H163 117.9 . . ?
C164 C163 H163 117.9 . . ?
C163 C164 C165 118.9(4) . . ?
C163 C164 H164 120.6 . . ?
C165 C164 H164 120.6 . . ?
N38 C165 C166 121.3(4) . . ?
N38 C165 C164 121.6(4) . . ?
C166 C165 C164 117.1(4) . . ?
C167 C166 C165 119.5(4) . . ?
C167 C166 H166 120.3 . . ?
C165 C166 H166 120.3 . . ?
N37 C167 C166 123.8(4) . . ?
N37 C167 H167 118.1 . . ?
C166 C167 H167 118.1 . . ?
N38 C168 C169 103.9(4) . . ?
N38 C168 H16I 111.0 . . ?
C169 C168 H16I 111.0 . . ?
N38 C168 H16J 111.0 . . ?
C169 C168 H16J 111.0 . . ?
H16I C168 H16J 109.0 . . ?
C170 C169 C168 105.7(4) . . ?
C170 C169 H16K 110.6 . . ?
C168 C169 H16K 110.6 . . ?
C170 C169 H16L 110.6 . . ?
C168 C169 H16L 110.6 . . ?
H16K C169 H16L 108.7 . . ?
C169 C170 C171 104.9(4) . . ?
C169 C170 H17C 110.8 . . ?
C171 C170 H17C 110.8 . . ?
C169 C170 H17D 110.8 . . ?
C171 C170 H17D 110.8 . . ?
H17C C170 H17D 108.8 . . ?
N38 C171 C170 104.1(4) . . ?
N38 C171 H17E 110.9 . . ?
C170 C171 H17E 110.9 . . ?
N38 C171 H17F 110.9 . . ?
C170 C171 H17F 110.9 . . ?
H17E C171 H17F 109.0 . . ?
N39 C172 C173 125.0(4) . . ?
N39 C172 H172 117.5 . . ?
C173 C172 H172 117.5 . . ?
C172 C173 C174 119.2(4) . . ?
C172 C173 H173 120.4 . . ?
C174 C173 H173 120.4 . . ?
N40 C174 C175 122.3(4) . . ?
N40 C174 C173 121.5(4) . . ?
C175 C174 C173 116.2(4) . . ?
C176 C175 C174 119.9(4) . . ?
C176 C175 H175 120.0 . . ?
C174 C175 H175 120.0 . . ?
N39 C176 C175 123.8(4) . . ?
N39 C176 H176 118.1 . . ?
C175 C176 H176 118.1 . . ?
N40 C177 C178 104.2(3) . . ?
N40 C177 H17G 110.9 . . ?
C178 C177 H17G 110.9 . . ?
N40 C177 H17H 110.9 . . ?
C178 C177 H17H 110.9 . . ?
H17G C177 H17H 108.9 . . ?
C179 C178 C177 104.5(3) . . ?
C179 C178 H17I 110.9 . . ?
C177 C178 H17I 110.9 . . ?
C179 C178 H17J 110.9 . . ?
C177 C178 H17J 110.9 . . ?
H17I C178 H17J 108.9 . . ?
C178 C179 C180 104.6(4) . . ?
C178 C179 H17K 110.8 . . ?
C180 C179 H17K 110.8 . . ?
C178 C179 H17L 110.8 . . ?
C180 C179 H17L 110.8 . . ?
H17K C179 H17L 108.9 . . ?
N40 C180 C179 103.7(3) . . ?
N40 C180 H18C 111.0 . . ?
C179 C180 H18C 111.0 . . ?
N40 C180 H18D 111.0 . . ?
C179 C180 H18D 111.0 . . ?
H18C C180 H18D 109.0 . . ?
N41 C181 C182 124.0(4) . . ?
N41 C181 H181 118.0 . . ?
C182 C181 H181 118.0 . . ?
C181 C182 C183 120.1(4) . . ?
C181 C182 H182 120.0 . . ?
C183 C182 H182 120.0 . . ?
N42 C183 C184 121.6(4) . . ?
N42 C183 C182 122.8(4) . . ?
C184 C183 C182 115.6(4) . . ?
C185 C184 C183 120.4(4) . . ?
C185 C184 H184 119.8 . . ?
C183 C184 H184 119.8 . . ?
N41 C185 C184 123.7(4) . . ?
N41 C185 H185 118.1 . . ?
C184 C185 H185 118.1 . . ?
N42 C186 C187 103.6(3) . . ?
N42 C186 H18E 111.0 . . ?
C187 C186 H18E 111.0 . . ?
N42 C186 H18F 111.0 . . ?
C187 C186 H18F 111.0 . . ?
H18E C186 H18F 109.0 . . ?
C188 C187 C186 103.5(4) . . ?
C188 C187 H18G 111.1 . . ?
C186 C187 H18G 111.1 . . ?
C188 C187 H18H 111.1 . . ?
C186 C187 H18H 111.1 . . ?
H18G C187 H18H 109.0 . . ?
C189 C188 C187 104.1(4) . . ?
C189 C188 H18I 110.9 . . ?
C187 C188 H18I 110.9 . . ?
C189 C188 H18J 110.9 . . ?
C187 C188 H18J 110.9 . . ?
H18I C188 H18J 109.0 . . ?
N42 C189 C188 103.2(3) . . ?
N42 C189 H18K 111.1 . . ?
C188 C189 H18K 111.1 . . ?
N42 C189 H18L 111.1 . . ?
C188 C189 H18L 111.1 . . ?
H18K C189 H18L 109.1 . . ?
N43 C190 C191 124.8(4) . . ?
N43 C190 H190 117.6 . . ?
C191 C190 H190 117.6 . . ?
C190 C191 C192 119.4(4) . . ?
C190 C191 H191 120.3 . . ?
C192 C191 H191 120.3 . . ?
N44 C192 C193 122.1(4) . . ?
N44 C192 C191 121.6(4) . . ?
C193 C192 C191 116.2(4) . . ?
C194 C193 C192 119.3(4) . . ?
C194 C193 H193 120.4 . . ?
C192 C193 H193 120.4 . . ?
N43 C194 C193 124.5(4) . . ?
N43 C194 H194 117.7 . . ?
C193 C194 H194 117.7 . . ?
N44 C195 C196 105.1(4) . . ?
N44 C195 H22C 110.7 . . ?
C196 C195 H22C 110.7 . . ?
N44 C195 H22D 110.7 . . ?
C196 C195 H22D 110.7 . . ?
H22C C195 H22D 108.8 . . ?
C195 C196 C197 101.8(6) . . ?
C195 C196 H19C 111.4 . . ?
C197 C196 H19C 111.4 . . ?
C195 C196 H19D 111.4 . . ?
C197 C196 H19D 111.4 . . ?
H19C C196 H19D 109.3 . . ?
C198 C197 C196 103.5(6) . . ?
C198 C197 H19E 111.1 . . ?
C196 C197 H19E 111.1 . . ?
C198 C197 H19F 111.1 . . ?
C196 C197 H19F 111.1 . . ?
H19E C197 H19F 109.0 . . ?
N44 C198 C197 102.5(4) . . ?
N44 C198 H19M 111.3 . . ?
C197 C198 H19M 111.3 . . ?
N44 C198 H19N 111.3 . . ?
C197 C198 H19N 111.3 . . ?
H19M C198 H19N 109.2 . . ?
C218 C217 H19G 110.8 . . ?
C218 C217 H19H 110.8 . . ?
H19G C217 H19H 108.9 . . ?
C217 C218 H19I 111.5 . . ?
C217 C218 H19J 111.5 . . ?
H19I C218 H19J 109.3 . . ?
N45 C199 C200 124.7(5) . . ?
N45 C199 H199 117.6 . . ?
C200 C199 H199 117.6 . . ?
C199 C200 C201 120.1(5) . . ?
C199 C200 H200 120.0 . . ?
C201 C200 H200 120.0 . . ?
N46 C201 C202 121.9(4) . . ?
N46 C201 C200 122.9(4) . . ?
C202 C201 C200 115.2(4) . . ?
C203 C202 C201 119.6(5) . . ?
C203 C202 H202 120.2 . . ?
C201 C202 H202 120.2 . . ?
N45 C203 C202 124.1(5) . . ?
N45 C203 H203 118.0 . . ?
C202 C203 H203 118.0 . . ?
N46 C204 C205 103.4(3) . . ?
N46 C204 H20A 111.1 . . ?
C205 C204 H20A 111.1 . . ?
N46 C204 H20B 111.1 . . ?
C205 C204 H20B 111.1 . . ?
H20A C204 H20B 109.0 . . ?
C206 C205 C204 104.5(4) . . ?
C206 C205 H20C 110.9 . . ?
C204 C205 H20C 110.9 . . ?
C206 C205 H20D 110.9 . . ?
C204 C205 H20D 110.9 . . ?
H20C C205 H20D 108.9 . . ?
C207 C206 C205 104.0(4) . . ?
C207 C206 H20E 111.0 . . ?
C205 C206 H20E 111.0 . . ?
C207 C206 H20F 111.0 . . ?
C205 C206 H20F 111.0 . . ?
H20E C206 H20F 109.0 . . ?
N46 C207 C206 103.4(4) . . ?
N46 C207 H20G 111.1 . . ?
C206 C207 H20G 111.1 . . ?
N46 C207 H20H 111.1 . . ?
C206 C207 H20H 111.1 . . ?
H20G C207 H20H 109.0 . . ?
C209 C208 N47 124.3(5) . . ?
C209 C208 H208 117.8 . . ?
N47 C208 H208 117.8 . . ?
C208 C209 C210 119.4(5) . . ?
C208 C209 H209 120.3 . . ?
C210 C209 H209 120.3 . . ?
N48 C210 C211 122.4(5) . . ?
N48 C210 C209 121.3(4) . . ?
C211 C210 C209 116.3(4) . . ?
C212 C211 C210 120.0(5) . . ?
C212 C211 H211 120.0 . . ?
C210 C211 H211 120.0 . . ?
N47 C212 C211 124.0(5) . . ?
N47 C212 H212 118.0 . . ?
C211 C212 H212 118.0 . . ?
N48 C213 C214 103.3(4) . . ?
N48 C213 H21A 111.1 . . ?
C214 C213 H21A 111.1 . . ?
N48 C213 H21B 111.1 . . ?
C214 C213 H21B 111.1 . . ?
H21A C213 H21B 109.1 . . ?
C215 C214 C213 104.0(4) . . ?
C215 C214 H21C 111.0 . . ?
C213 C214 H21C 111.0 . . ?
C215 C214 H21D 111.0 . . ?
C213 C214 H21D 111.0 . . ?
H21C C214 H21D 109.0 . . ?
C214 C215 C216 103.7(4) . . ?
C214 C215 H21E 111.0 . . ?
C216 C215 H21E 111.0 . . ?
C214 C215 H21F 111.0 . . ?
C216 C215 H21F 111.0 . . ?
H21E C215 H21F 109.0 . . ?
N48 C216 C215 103.2(4) . . ?
N48 C216 H21G 111.1 . . ?
C215 C216 H21G 111.1 . . ?
N48 C216 H21H 111.1 . . ?
C215 C216 H21H 111.1 . . ?
H21G C216 H21H 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N41 Ag11 O22 N59 -18.4(5) . . . . ?
N43 Ag11 O22 N59 162.5(4) . . . . ?
N3 Ag1 N1 C5 12.1(9) . . . . ?
O42B Ag1 N1 C5 159.4(4) 3_645 . . . ?
N3 Ag1 N1 C1 -162.2(5) . . . . ?
O42B Ag1 N1 C1 -14.9(5) 3_645 . . . ?
N1 Ag1 N3 C10 163.3(5) . . . . ?
O42B Ag1 N3 C10 15.8(5) 3_645 . . . ?
N1 Ag1 N3 C14 -15.7(8) . . . . ?
O42B Ag1 N3 C14 -163.2(4) 3_645 . . . ?
N7 Ag2 N5 C19 -23.8(12) . . . . ?
N7 Ag2 N5 C23 162.2(8) . . . . ?
N5 Ag2 N7 C32 -150.9(9) . . . . ?
N5 Ag2 N7 C28 21.7(12) . . . . ?
N11 Ag3 N9 C41 6.1(11) . . . . ?
N11 Ag3 N9 C37 -164.5(8) . . . . ?
N9 Ag3 N11 C50 -179(29) . . . . ?
N9 Ag3 N11 C46 -3.8(11) . . . . ?
N15 Ag4 N13 C55 -153.4(7) . . . . ?
N15 Ag4 N13 C59 15.6(11) . . . . ?
N13 Ag4 N15 C68 -16.8(10) . . . . ?
N13 Ag4 N15 C64 173.2(7) . . . . ?
N19 Ag5 N17 C73 19.5(13) . . . . ?
N19 Ag5 N17 C77 -163.5(9) . . . . ?
N17 Ag5 N19 C82 -21.0(13) . . . . ?
N17 Ag5 N19 C86 149.3(9) . . . . ?
N23 Ag6 N21 C91 176.4(5) . . . . ?
N23 Ag6 N21 C95 3.1(8) . . . . ?
N21 Ag6 N23 C100 -177.9(5) . . . . ?
N21 Ag6 N23 C104 10.3(8) . . . . ?
N27 Ag7 N25 C113 -163.9(8) . . . . ?
N27 Ag7 N25 C109 23.4(11) . . . . ?
N25 Ag7 N27 C118 -26.4(11) . . . . ?
N25 Ag7 N27 C122 143.1(8) . . . . ?
N31 Ag8 N29 C127 169.6(6) . . . . ?
O27A Ag8 N29 C127 17.2(4) . . . . ?
O27B Ag8 N29 C127 -4.8(4) . . . . ?
N31 Ag8 N29 C131 -4.9(9) . . . . ?
O27A Ag8 N29 C131 -157.3(4) . . . . ?
O27B Ag8 N29 C131 -179.3(4) . . . . ?
N29 Ag8 N31 C136 17.9(9) . . . . ?
O27A Ag8 N31 C136 170.4(4) . . . . ?
O27B Ag8 N31 C136 -167.9(4) . . . . ?
N29 Ag8 N31 C140 -163.9(6) . . . . ?
O27A Ag8 N31 C140 -11.4(4) . . . . ?
O27B Ag8 N31 C140 10.2(4) . . . . ?
N35 Ag9 N33 C145 12.3(13) . . . . ?
N35 Ag9 N33 C149 -161.7(9) . . . . ?
N33 Ag9 N35 C158 175.7(9) . . . . ?
N33 Ag9 N35 C154 -8.3(13) . . . . ?
N39 Ag10 N37 C167 3.1(10) . . . . ?
N39 Ag10 N37 C163 178.3(6) . . . . ?
N37 Ag10 N39 C172 166.2(7) . . . . ?
N37 Ag10 N39 C176 -6.0(10) . . . . ?
N43 Ag11 N41 C185 -6.9(7) . . . . ?
O22 Ag11 N41 C185 176.7(3) . . . . ?
N43 Ag11 N41 C181 178.7(4) . . . . ?
O22 Ag11 N41 C181 2.3(4) . . . . ?
N41 Ag11 N43 C190 -5.5(7) . . . . ?
O22 Ag11 N43 C190 171.0(3) . . . . ?
N41 Ag11 N43 C194 -177.4(5) . . . . ?
O22 Ag11 N43 C194 -0.9(4) . . . . ?
N47 Ag12 N45 C203 -174.1(10) . . . . ?
N47 Ag12 N45 C199 10.9(14) . . . . ?
N45 Ag12 N47 C212 -9.2(14) . . . . ?
N45 Ag12 N47 C208 161.9(10) . . . . ?
O7 O7 N52 O8 111.7(14) 6_554 . . . ?
O7 O7 N52 O8 -85.6(15) 6_554 . . 6_554 ?
Ag11 O22 N59 O22 -145.6(4) . . . 6_454 ?
Ag11 O22 N59 O21 34.4(4) . . . . ?
O29 O29 N61 O27A 142.1(7) 6_554 . . . ?
O27A O29 N61 O27A 178.6(5) . . . 6_554 ?
O29 O29 N61 O27A -39.3(8) 6_554 . . 6_554 ?
O27A O29 N61 O29 -142.1(7) . . . 6_554 ?
O27A O29 N61 O27B -13.1(7) . . . . ?
O29 O29 N61 O27B 129.0(5) 6_554 . . . ?
O27A O29 N61 O27B 109.6(8) . . . 6_554 ?
O29 O29 N61 O27B -108.4(6) 6_554 . . 6_554 ?
O42B O41 N66 O42B 176.9(7) 6_544 . . . ?
O41 O41 N66 O42B 32.1(9) 6_544 . . . ?
O41 O41 N66 O42B -144.8(10) 6_544 . . 6_544 ?
O42B O41 N66 O41 144.8(10) 6_544 . . 6_544 ?
O42B O41 N66 O42A -105.2(11) 6_544 . . . ?
O41 O41 N66 O42A 110.0(8) 6_544 . . . ?
O42B O41 N66 O42A 10.9(10) 6_544 . . 6_544 ?
O41 O41 N66 O42A -133.8(5) 6_544 . . 6_544 ?
O42B N66 O42B O41 -23.8(7) 6_544 . . 6_544 ?
O41 N66 O42B O41 -45.6(13) . . . 6_544 ?
O42A N66 O42B O41 -167.6(12) . . . 6_544 ?
O42A N66 O42B O41 117.5(9) 6_544 . . 6_544 ?
O42B N66 O42B Ag1 95.5(11) 6_544 . . 4_564 ?
O41 N66 O42B Ag1 119.3(15) 6_544 . . 4_564 ?
O41 N66 O42B Ag1 73.7(14) . . . 4_564 ?
O42A N66 O42B Ag1 -48.3(10) . . . 4_564 ?
O42A N66 O42B Ag1 -123.2(10) 6_544 . . 4_564 ?
O29 O29 O27A N61 -27.5(5) 6_554 . . . ?
N61 O29 O27A Ag8 129.1(7) . . . . ?
O29 O29 O27A Ag8 101.6(7) 6_554 . . . ?
O27A N61 O27A O29 -155.9(5) 6_554 . . . ?
O29 N61 O27A O29 49.2(10) 6_554 . . . ?
O27B N61 O27A O29 164.5(8) . . . . ?
O27B N61 O27A O29 -117.3(6) 6_554 . . . ?
O27A N61 O27A Ag8 90.8(8) 6_554 . . . ?
O29 N61 O27A Ag8 -64.1(12) 6_554 . . . ?
O29 N61 O27A Ag8 -113.4(9) . . . . ?
O27B N61 O27A Ag8 51.1(8) . . . . ?
O27B N61 O27A Ag8 129.3(7) 6_554 . . . ?
N31 Ag8 O27A O29 -12.4(8) . . . . ?
N29 Ag8 O27A O29 161.7(8) . . . . ?
O27B Ag8 O27A O29 -136.9(11) . . . . ?
N31 Ag8 O27A N61 75.9(9) . . . . ?
N29 Ag8 O27A N61 -109.9(9) . . . . ?
O27B Ag8 O27A N61 -48.6(8) . . . . ?
O27A N61 O27B Ag8 -40.2(5) . . . . ?
O27A N61 O27B Ag8 141.9(7) 6_554 . . . ?
O29 N61 O27B Ag8 70.0(8) 6_554 . . . ?
O29 N61 O27B Ag8 -26.7(6) . . . . ?
O27B N61 O27B Ag8 -164.8(6) 6_554 . . . ?
N31 Ag8 O27B N61 -26.6(5) . . . . ?
N29 Ag8 O27B N61 152.1(5) . . . . ?
O27A Ag8 O27B N61 33.4(5) . . . . ?
N62B O26 N62A O40A -12(12) . . . . ?
O28B O26 N62A O40A -180(100) . . . . ?
N62B O26 N62A O28B 167(17) . . . . ?
O40A N62A O28B O26 180(3) . . . . ?
N62B O26 O28B N62A -2(2) . . . . ?
N62A O26 N62B O40B 160(18) . . . . ?
O28B O26 N62B O40B 172(2) . . . . ?
N62A O26 N62B O28A -25(15) . . . . ?
O28B O26 N62B O28A -13.1(9) . . . . ?
N64B O30 N64A O38A -179(3) . . . . ?
N64B O30 N64A O31B -4.7(15) . . . . ?
N64A O30 N64B O38B -2.1(13) . . . . ?
N64A O30 N64B O31A 175(3) . . . . ?
C5 N1 C1 C2 -0.8(6) . . . . ?
Ag1 N1 C1 C2 173.7(3) . . . . ?
N1 C1 C2 C3 -1.1(7) . . . . ?
C6 N2 C3 C2 1.1(6) . . . . ?
C9 N2 C3 C2 179.6(4) . . . . ?
C6 N2 C3 C4 -178.8(4) . . . . ?
C9 N2 C3 C4 -0.3(6) . . . . ?
C1 C2 C3 N2 -177.0(4) . . . . ?
C1 C2 C3 C4 2.9(6) . . . . ?
N2 C3 C4 C5 176.9(4) . . . . ?
C2 C3 C4 C5 -3.0(6) . . . . ?
C1 N1 C5 C4 0.7(7) . . . . ?
Ag1 N1 C5 C4 -174.1(4) . . . . ?
C3 C4 C5 N1 1.3(7) . . . . ?
C3 N2 C6 C7 165.8(4) . . . . ?
C9 N2 C6 C7 -12.9(5) . . . . ?
N2 C6 C7 C8 27.5(5) . . . . ?
C6 C7 C8 C9 -32.2(5) . . . . ?
C3 N2 C9 C8 174.7(4) . . . . ?
C6 N2 C9 C8 -6.7(5) . . . . ?
C7 C8 C9 N2 23.7(5) . . . . ?
C14 N3 C10 C11 -1.9(7) . . . . ?
Ag1 N3 C10 C11 179.1(3) . . . . ?
N3 C10 C11 C12 -0.6(7) . . . . ?
C15 N4 C12 C13 -175.7(4) . . . . ?
C18 N4 C12 C13 -6.0(7) . . . . ?
C15 N4 C12 C11 4.8(7) . . . . ?
C18 N4 C12 C11 174.5(4) . . . . ?
C10 C11 C12 N4 -177.0(4) . . . . ?
C10 C11 C12 C13 3.5(6) . . . . ?
N4 C12 C13 C14 176.5(4) . . . . ?
C11 C12 C13 C14 -4.0(7) . . . . ?
C10 N3 C14 C13 1.4(7) . . . . ?
Ag1 N3 C14 C13 -179.5(4) . . . . ?
C12 C13 C14 N3 1.7(7) . . . . ?
C12 N4 C15 C16 156.9(4) . . . . ?
C18 N4 C15 C16 -13.8(5) . . . . ?
N4 C15 C16 C17 27.2(5) . . . . ?
C15 C16 C17 C18 -31.3(6) . . . . ?
C12 N4 C18 C17 -176.3(4) . . . . ?
C15 N4 C18 C17 -5.4(5) . . . . ?
C16 C17 C18 N4 22.8(5) . . . . ?
C23 N5 C19 C20 4.3(7) . . . . ?
Ag2 N5 C19 C20 -170.0(4) . . . . ?
N5 C19 C20 C21 0.4(8) . . . . ?
C27 N6 C21 C20 -173.2(4) . . . . ?
C24 N6 C21 C20 -8.3(7) . . . . ?
C27 N6 C21 C22 5.4(7) . . . . ?
C24 N6 C21 C22 170.3(4) . . . . ?
C19 C20 C21 N6 173.7(4) . . . . ?
C19 C20 C21 C22 -4.9(7) . . . . ?
N6 C21 C22 C23 -173.9(4) . . . . ?
C20 C21 C22 C23 4.7(7) . . . . ?
C21 C22 C23 N5 0.0(7) . . . . ?
C19 N5 C23 C22 -4.5(7) . . . . ?
Ag2 N5 C23 C22 169.8(4) . . . . ?
C21 N6 C24 C25 -151.2(4) . . . . ?
C27 N6 C24 C25 15.4(5) . . . . ?
N6 C24 C25 C26 -33.1(5) . . . . ?
C24 C25 C26 C27 38.6(5) . . . . ?
C21 N6 C27 C26 175.5(4) . . . . ?
C24 N6 C27 C26 8.9(5) . . . . ?
C25 C26 C27 N6 -29.3(5) . . . . ?
C32 N7 C28 C29 3.6(7) . . . . ?
Ag2 N7 C28 C29 -169.4(4) . . . . ?
N7 C28 C29 C30 0.7(8) . . . . ?
C33 N8 C30 C31 174.4(4) . . . . ?
C36 N8 C30 C31 -1.2(7) . . . . ?
C33 N8 C30 C29 -5.1(7) . . . . ?
C36 N8 C30 C29 179.3(4) . . . . ?
C28 C29 C30 N8 175.9(4) . . . . ?
C28 C29 C30 C31 -3.6(7) . . . . ?
N8 C30 C31 C32 -177.3(4) . . . . ?
C29 C30 C31 C32 2.2(7) . . . . ?
C28 N7 C32 C31 -5.0(7) . . . . ?
Ag2 N7 C32 C31 167.7(4) . . . . ?
C30 C31 C32 N7 2.2(7) . . . . ?
C30 N8 C33 C34 -162.1(4) . . . . ?
C36 N8 C33 C34 13.9(5) . . . . ?
N8 C33 C34 C35 -29.6(5) . . . . ?
C33 C34 C35 C36 34.5(5) . . . . ?
C30 N8 C36 C35 -175.9(4) . . . . ?
C33 N8 C36 C35 7.9(5) . . . . ?
C34 C35 C36 N8 -26.1(5) . . . . ?
C41 N9 C37 C38 -2.3(6) . . . . ?
Ag3 N9 C37 C38 168.5(3) . . . . ?
N9 C37 C38 C39 -0.6(7) . . . . ?
C42 N10 C39 C38 -0.1(6) . . . . ?
C45 N10 C39 C38 177.8(4) . . . . ?
C42 N10 C39 C40 179.4(4) . . . . ?
C45 N10 C39 C40 -2.7(6) . . . . ?
C37 C38 C39 N10 -176.8(4) . . . . ?
C37 C38 C39 C40 3.7(6) . . . . ?
N10 C39 C40 C41 176.6(4) . . . . ?
C38 C39 C40 C41 -3.8(6) . . . . ?
C39 C40 C41 N9 1.0(6) . . . . ?
C37 N9 C41 C40 2.1(6) . . . . ?
Ag3 N9 C41 C40 -169.0(3) . . . . ?
C39 N10 C42 C43 -172.8(4) . . . . ?
C45 N10 C42 C43 9.1(4) . . . . ?
N10 C42 C43 C44 -28.2(4) . . . . ?
C42 C43 C44 C45 37.1(4) . . . . ?
C39 N10 C45 C44 -164.4(4) . . . . ?
C42 N10 C45 C44 13.8(5) . . . . ?
C43 C44 C45 N10 -31.2(4) . . . . ?
C50 N11 C46 C47 2.8(6) . . . . ?
Ag3 N11 C46 C47 -172.4(3) . . . . ?
N11 C46 C47 C48 0.7(7) . . . . ?
C51 N12 C48 C49 175.1(4) . . . . ?
C54 N12 C48 C49 1.4(6) . . . . ?
C51 N12 C48 C47 -4.8(6) . . . . ?
C54 N12 C48 C47 -178.5(4) . . . . ?
C46 C47 C48 N12 175.4(4) . . . . ?
C46 C47 C48 C49 -4.4(6) . . . . ?
N12 C48 C49 C50 -174.8(4) . . . . ?
C47 C48 C49 C50 5.0(6) . . . . ?
C46 N11 C50 C49 -2.3(6) . . . . ?
Ag3 N11 C50 C49 172.9(3) . . . . ?
C48 C49 C50 N11 -1.8(7) . . . . ?
C48 N12 C51 C52 -164.2(4) . . . . ?
C54 N12 C51 C52 10.1(5) . . . . ?
N12 C51 C52 C53 -27.2(5) . . . . ?
C51 C52 C53 C54 34.5(5) . . . . ?
C48 N12 C54 C53 -174.7(4) . . . . ?
C51 N12 C54 C53 11.0(5) . . . . ?
C52 C53 C54 N12 -27.5(5) . . . . ?
C59 N13 C55 C56 -1.8(7) . . . . ?
Ag4 N13 C55 C56 167.4(3) . . . . ?
N13 C55 C56 C57 -1.2(7) . . . . ?
C63 N14 C57 C56 174.2(4) . . . . ?
C60 N14 C57 C56 -0.9(6) . . . . ?
C63 N14 C57 C58 -6.0(7) . . . . ?
C60 N14 C57 C58 178.9(4) . . . . ?
C55 C56 C57 N14 -175.8(4) . . . . ?
C55 C56 C57 C58 4.4(6) . . . . ?
N14 C57 C58 C59 175.4(4) . . . . ?
C56 C57 C58 C59 -4.8(7) . . . . ?
C55 N13 C59 C58 1.4(7) . . . . ?
Ag4 N13 C59 C58 -168.5(4) . . . . ?
C57 C58 C59 N13 2.0(7) . . . . ?
C57 N14 C60 C61 -176.0(4) . . . . ?
C63 N14 C60 C61 8.4(5) . . . . ?
N14 C60 C61 C62 -24.9(5) . . . . ?
C60 C61 C62 C63 32.4(5) . . . . ?
C57 N14 C63 C62 -164.1(4) . . . . ?
C60 N14 C63 C62 11.5(5) . . . . ?
C61 C62 C63 N14 -26.9(5) . . . . ?
C68 N15 C64 C65 -3.7(7) . . . . ?
Ag4 N15 C64 C65 166.8(3) . . . . ?
N15 C64 C65 C66 -0.3(7) . . . . ?
C72 N16 C66 C67 -5.4(6) . . . . ?
C69 N16 C66 C67 -176.9(4) . . . . ?
C72 N16 C66 C65 176.1(4) . . . . ?
C69 N16 C66 C65 4.6(7) . . . . ?
C64 C65 C66 N16 -176.2(4) . . . . ?
C64 C65 C66 C67 5.2(6) . . . . ?
N16 C66 C67 C68 175.3(4) . . . . ?
C65 C66 C67 C68 -6.2(6) . . . . ?
C64 N15 C68 C67 2.7(7) . . . . ?
Ag4 N15 C68 C67 -167.7(3) . . . . ?
C66 C67 C68 N15 2.3(7) . . . . ?
C66 N16 C69 C70 -178.9(4) . . . . ?
C72 N16 C69 C70 8.8(5) . . . . ?
N16 C69 C70 C71 -27.2(4) . . . . ?
C69 C70 C71 C72 35.6(4) . . . . ?
C66 N16 C72 C71 -158.9(4) . . . . ?
C69 N16 C72 C71 13.4(5) . . . . ?
C70 C71 C72 N16 -30.2(4) . . . . ?
C77 N17 C73 C74 -2.0(7) . . . . ?
Ag5 N17 C73 C74 175.1(4) . . . . ?
N17 C73 C74 C75 -2.9(7) . . . . ?
C81 N18 C75 C76 -9.0(6) . . . . ?
C78 N18 C75 C76 -174.6(4) . . . . ?
C81 N18 C75 C74 170.5(4) . . . . ?
C78 N18 C75 C74 4.9(7) . . . . ?
C73 C74 C75 N18 -173.3(4) . . . . ?
C73 C74 C75 C76 6.2(6) . . . . ?
N18 C75 C76 C77 174.7(4) . . . . ?
C74 C75 C76 C77 -4.9(6) . . . . ?
C73 N17 C77 C76 3.5(7) . . . . ?
Ag5 N17 C77 C76 -173.6(3) . . . . ?
C75 C76 C77 N17 0.1(7) . . . . ?
C75 N18 C78 C79 146.8(4) . . . . ?
C81 N18 C78 C79 -20.1(5) . . . . ?
N18 C78 C79 C80 35.4(4) . . . . ?
C78 C79 C80 C81 -38.7(5) . . . . ?
C75 N18 C81 C80 -171.0(4) . . . . ?
C78 N18 C81 C80 -3.9(5) . . . . ?
C79 C80 C81 N18 26.1(5) . . . . ?
C86 N19 C82 C83 -1.3(7) . . . . ?
Ag5 N19 C82 C83 169.8(4) . . . . ?
N19 C82 C83 C84 -1.4(8) . . . . ?
C90 N20 C84 C83 -175.8(4) . . . . ?
C87 N20 C84 C83 2.8(7) . . . . ?
C90 N20 C84 C85 4.5(7) . . . . ?
C87 N20 C84 C85 -176.9(4) . . . . ?
C82 C83 C84 N20 -175.3(4) . . . . ?
C82 C83 C84 C85 4.4(7) . . . . ?
N20 C84 C85 C86 175.0(4) . . . . ?
C83 C84 C85 C86 -4.7(7) . . . . ?
C82 N19 C86 C85 0.9(7) . . . . ?
Ag5 N19 C86 C85 -169.7(4) . . . . ?
C84 C85 C86 N19 2.1(8) . . . . ?
C84 N20 C87 C88 166.7(4) . . . . ?
C90 N20 C87 C88 -14.5(5) . . . . ?
N20 C87 C88 C89 31.1(5) . . . . ?
C87 C88 C89 C90 -36.4(5) . . . . ?
C84 N20 C90 C89 171.3(4) . . . . ?
C87 N20 C90 C89 -7.4(5) . . . . ?
C88 C89 C90 N20 26.8(5) . . . . ?
C95 N21 C91 C92 1.7(7) . . . . ?
Ag6 N21 C91 C92 -171.8(3) . . . . ?
N21 C91 C92 C93 1.8(7) . . . . ?
C96 N22 C93 C94 177.0(4) . . . . ?
C99 N22 C93 C94 1.5(7) . . . . ?
C96 N22 C93 C92 -3.1(7) . . . . ?
C99 N22 C93 C92 -178.6(4) . . . . ?
C91 C92 C93 N22 176.5(4) . . . . ?
C91 C92 C93 C94 -3.5(6) . . . . ?
N22 C93 C94 C95 -178.2(4) . . . . ?
C92 C93 C94 C95 1.9(6) . . . . ?
C93 C94 C95 N21 1.6(7) . . . . ?
C91 N21 C95 C94 -3.5(7) . . . . ?
Ag6 N21 C95 C94 170.4(4) . . . . ?
C93 N22 C96 C97 -164.6(4) . . . . ?
C99 N22 C96 C97 11.3(5) . . . . ?
N22 C96 C97 C98 -27.6(4) . . . . ?
C96 C97 C98 C99 34.1(5) . . . . ?
C93 N22 C99 C98 -174.5(4) . . . . ?
C96 N22 C99 C98 9.5(5) . . . . ?
C97 C98 C99 N22 -26.7(4) . . . . ?
C104 N23 C100 C101 2.3(6) . . . . ?
Ag6 N23 C100 C101 -169.6(3) . . . . ?
N23 C100 C101 C102 0.4(7) . . . . ?
C108 N24 C102 C101 -172.4(4) . . . . ?
C105 N24 C102 C101 -1.4(6) . . . . ?
C108 N24 C102 C103 6.4(6) . . . . ?
C105 N24 C102 C103 177.4(4) . . . . ?
C100 C101 C102 N24 177.0(4) . . . . ?
C100 C101 C102 C103 -1.9(6) . . . . ?
N24 C102 C103 C104 -178.1(4) . . . . ?
C101 C102 C103 C104 0.8(6) . . . . ?
C100 N23 C104 C103 -3.5(6) . . . . ?
Ag6 N23 C104 C103 168.8(3) . . . . ?
C102 C103 C104 N23 2.0(7) . . . . ?
C102 N24 C105 C106 -161.7(4) . . . . ?
C108 N24 C105 C106 10.0(4) . . . . ?
N24 C105 C106 C107 -27.6(4) . . . . ?
C105 C106 C107 C108 35.5(4) . . . . ?
C102 N24 C108 C107 -175.8(4) . . . . ?
C105 N24 C108 C107 12.2(5) . . . . ?
C106 C107 C108 N24 -29.3(4) . . . . ?
C113 N25 C109 C110 -2.3(6) . . . . ?
Ag7 N25 C109 C110 170.9(3) . . . . ?
N25 C109 C110 C111 -2.0(6) . . . . ?
C114 N26 C111 C112 -174.5(4) . . . . ?
C117 N26 C111 C112 -4.9(7) . . . . ?
C114 N26 C111 C110 3.4(7) . . . . ?
C117 N26 C111 C110 173.0(4) . . . . ?
C109 C110 C111 N26 -172.7(4) . . . . ?
C109 C110 C111 C112 5.3(6) . . . . ?
N26 C111 C112 C113 173.4(4) . . . . ?
C110 C111 C112 C113 -4.6(6) . . . . ?
C109 N25 C113 C112 3.1(7) . . . . ?
Ag7 N25 C113 C112 -169.9(3) . . . . ?
C111 C112 C113 N25 0.5(7) . . . . ?
C111 N26 C114 C115 152.1(4) . . . . ?
C117 N26 C114 C115 -18.5(4) . . . . ?
N26 C114 C115 C116 35.0(4) . . . . ?
C114 C115 C116 C117 -39.2(4) . . . . ?
C111 N26 C117 C116 -176.7(4) . . . . ?
C114 N26 C117 C116 -5.8(5) . . . . ?
C115 C116 C117 N26 27.9(4) . . . . ?
C122 N27 C118 C119 -1.8(7) . . . . ?
Ag7 N27 C118 C119 168.5(4) . . . . ?
N27 C118 C119 C120 -1.1(7) . . . . ?
C126 N28 C120 C119 -178.2(4) . . . . ?
C123 N28 C120 C119 2.2(6) . . . . ?
C126 N28 C120 C121 3.8(6) . . . . ?
C123 N28 C120 C121 -175.8(4) . . . . ?
C118 C119 C120 N28 -174.6(4) . . . . ?
C118 C119 C120 C121 3.5(6) . . . . ?
N28 C120 C121 C122 175.1(4) . . . . ?
C119 C120 C121 C122 -3.0(6) . . . . ?
C118 N27 C122 C121 2.3(7) . . . . ?
Ag7 N27 C122 C121 -167.4(3) . . . . ?
C120 C121 C122 N27 0.1(7) . . . . ?
C120 N28 C123 C124 167.8(4) . . . . ?
C126 N28 C123 C124 -11.9(5) . . . . ?
N28 C123 C124 C125 26.7(5) . . . . ?
C123 C124 C125 C126 -32.0(6) . . . . ?
C120 N28 C126 C125 173.2(4) . . . . ?
C123 N28 C126 C125 -7.1(5) . . . . ?
C124 C125 C126 N28 24.2(5) . . . . ?
C131 N29 C127 C128 -0.2(6) . . . . ?
Ag8 N29 C127 C128 -174.8(3) . . . . ?
N29 C127 C128 C129 1.2(7) . . . . ?
C132 N30 C129 C130 176.5(4) . . . . ?
C135 N30 C129 C130 -0.8(6) . . . . ?
C132 N30 C129 C128 -3.7(6) . . . . ?
C135 N30 C129 C128 178.9(4) . . . . ?
C127 C128 C129 N30 178.5(4) . . . . ?
C127 C128 C129 C130 -1.8(6) . . . . ?
N30 C129 C130 C131 -178.8(4) . . . . ?
C128 C129 C130 C131 1.5(6) . . . . ?
C129 C130 C131 N29 -0.5(7) . . . . ?
C127 N29 C131 C130 -0.2(6) . . . . ?
Ag8 N29 C131 C130 174.7(3) . . . . ?
C129 N30 C132 C133 -165.5(4) . . . . ?
C135 N30 C132 C133 12.1(5) . . . . ?
N30 C132 C133 C134 -26.0(5) . . . . ?
C132 C133 C134 C135 30.2(5) . . . . ?
C129 N30 C135 C134 -176.4(4) . . . . ?
C132 N30 C135 C134 6.0(5) . . . . ?
C133 C134 C135 N30 -22.2(5) . . . . ?
C140 N31 C136 C137 1.2(7) . . . . ?
Ag8 N31 C136 C137 179.6(4) . . . . ?
N31 C136 C137 C138 -2.8(7) . . . . ?
C144 N32 C138 C137 175.8(4) . . . . ?
C141 N32 C138 C137 6.3(7) . . . . ?
C144 N32 C138 C139 -5.6(7) . . . . ?
C141 N32 C138 C139 -175.1(4) . . . . ?
C136 C137 C138 N32 -177.6(4) . . . . ?
C136 C137 C138 C139 3.6(7) . . . . ?
N32 C138 C139 C140 178.2(4) . . . . ?
C137 C138 C139 C140 -3.1(7) . . . . ?
C136 N31 C140 C139 -0.6(7) . . . . ?
Ag8 N31 C140 C139 -178.8(3) . . . . ?
C138 C139 C140 N31 1.7(7) . . . . ?
C138 N32 C141 C142 -178.9(4) . . . . ?
C144 N32 C141 C142 10.3(5) . . . . ?
N32 C141 C142 C143 -28.1(5) . . . . ?
C141 C142 C143 C144 36.0(5) . . . . ?
C138 N32 C144 C143 -158.3(4) . . . . ?
C141 N32 C144 C143 11.9(5) . . . . ?
C142 C143 C144 N32 -29.5(5) . . . . ?
C149 N33 C145 C146 3.4(7) . . . . ?
Ag9 N33 C145 C146 -171.0(4) . . . . ?
N33 C145 C146 C147 0.2(8) . . . . ?
C153 N34 C147 C148 172.5(4) . . . . ?
C150 N34 C147 C148 -1.4(7) . . . . ?
C153 N34 C147 C146 -9.0(7) . . . . ?
C150 N34 C147 C146 177.0(4) . . . . ?
C145 C146 C147 N34 177.6(4) . . . . ?
C145 C146 C147 C148 -3.9(7) . . . . ?
N34 C147 C148 C149 -177.6(5) . . . . ?
C146 C147 C148 C149 3.9(7) . . . . ?
C145 N33 C149 C148 -3.4(7) . . . . ?
Ag9 N33 C149 C148 170.9(4) . . . . ?
C147 C148 C149 N33 -0.3(8) . . . . ?
C147 N34 C150 C151 -174.0(4) . . . . ?
C153 N34 C150 C151 11.4(5) . . . . ?
N34 C150 C151 C152 -29.3(5) . . . . ?
C150 C151 C152 C153 36.2(5) . . . . ?
C147 N34 C153 C152 -163.0(4) . . . . ?
C150 N34 C153 C152 11.5(5) . . . . ?
C151 C152 C153 N34 -29.2(5) . . . . ?
C158 N35 C154 C155 3.2(7) . . . . ?
Ag9 N35 C154 C155 -172.9(3) . . . . ?
N35 C154 C155 C156 -0.4(7) . . . . ?
C159 N36 C156 C155 -7.2(7) . . . . ?
C162 N36 C156 C155 -176.3(4) . . . . ?
C159 N36 C156 C157 174.8(4) . . . . ?
C162 N36 C156 C157 5.8(7) . . . . ?
C154 C155 C156 N36 178.0(4) . . . . ?
C154 C155 C156 C157 -4.0(7) . . . . ?
N36 C156 C157 C158 -176.4(4) . . . . ?
C155 C156 C157 C158 5.5(7) . . . . ?
C154 N35 C158 C157 -1.6(7) . . . . ?
Ag9 N35 C158 C157 174.5(4) . . . . ?
C156 C157 C158 N35 -2.9(8) . . . . ?
C156 N36 C159 C160 -159.2(4) . . . . ?
C162 N36 C159 C160 11.0(5) . . . . ?
N36 C159 C160 C161 -27.4(5) . . . . ?
C159 C160 C161 C162 33.7(5) . . . . ?
C156 N36 C162 C161 179.5(4) . . . . ?
C159 N36 C162 C161 9.4(5) . . . . ?
C160 C161 C162 N36 -26.4(5) . . . . ?
C167 N37 C163 C164 1.9(6) . . . . ?
Ag10 N37 C163 C164 -173.5(3) . . . . ?
N37 C163 C164 C165 0.6(7) . . . . ?
C168 N38 C165 C166 178.7(4) . . . . ?
C171 N38 C165 C166 8.1(7) . . . . ?
C168 N38 C165 C164 -1.2(7) . . . . ?
C171 N38 C165 C164 -171.8(4) . . . . ?
C163 C164 C165 N38 176.6(4) . . . . ?
C163 C164 C165 C166 -3.4(6) . . . . ?
N38 C165 C166 C167 -176.3(4) . . . . ?
C164 C165 C166 C167 3.7(6) . . . . ?
C163 N37 C167 C166 -1.6(6) . . . . ?
Ag10 N37 C167 C166 174.0(3) . . . . ?
C165 C166 C167 N37 -1.2(7) . . . . ?
C165 N38 C168 C169 178.4(4) . . . . ?
C171 N38 C168 C169 -10.1(5) . . . . ?
N38 C168 C169 C170 26.0(6) . . . . ?
C168 C169 C170 C171 -32.2(6) . . . . ?
C165 N38 C171 C170 162.3(4) . . . . ?
C168 N38 C171 C170 -9.4(5) . . . . ?
C169 C170 C171 N38 25.4(5) . . . . ?
C176 N39 C172 C173 2.6(7) . . . . ?
Ag10 N39 C172 C173 -169.9(3) . . . . ?
N39 C172 C173 C174 0.7(7) . . . . ?
C177 N40 C174 C175 -178.9(4) . . . . ?
C180 N40 C174 C175 5.8(7) . . . . ?
C177 N40 C174 C173 0.9(7) . . . . ?
C180 N40 C174 C173 -174.4(4) . . . . ?
C172 C173 C174 N40 176.3(4) . . . . ?
C172 C173 C174 C175 -3.9(6) . . . . ?
N40 C174 C175 C176 -176.4(4) . . . . ?
C173 C174 C175 C176 3.8(6) . . . . ?
C172 N39 C176 C175 -2.7(7) . . . . ?
Ag10 N39 C176 C175 170.1(3) . . . . ?
C174 C175 C176 N39 -0.5(7) . . . . ?
C174 N40 C177 C178 174.7(4) . . . . ?
C180 N40 C177 C178 -9.5(5) . . . . ?
N40 C177 C178 C179 26.5(5) . . . . ?
C177 C178 C179 C180 -33.8(5) . . . . ?
C174 N40 C180 C179 164.5(4) . . . . ?
C177 N40 C180 C179 -11.3(5) . . . . ?
C178 C179 C180 N40 27.5(5) . . . . ?
C185 N41 C181 C182 -1.3(6) . . . . ?
Ag11 N41 C181 C182 173.3(3) . . . . ?
N41 C181 C182 C183 -1.1(7) . . . . ?
C189 N42 C183 C184 -178.8(4) . . . . ?
C186 N42 C183 C184 -5.1(6) . . . . ?
C189 N42 C183 C182 1.5(6) . . . . ?
C186 N42 C183 C182 175.2(4) . . . . ?
C181 C182 C183 N42 -176.8(4) . . . . ?
C181 C182 C183 C184 3.5(6) . . . . ?
N42 C183 C184 C185 176.8(4) . . . . ?
C182 C183 C184 C185 -3.5(6) . . . . ?
C181 N41 C185 C184 1.3(6) . . . . ?
Ag11 N41 C185 C184 -173.5(3) . . . . ?
C183 C184 C185 N41 1.2(6) . . . . ?
C183 N42 C186 C187 176.6(4) . . . . ?
C189 N42 C186 C187 -8.9(5) . . . . ?
N42 C186 C187 C188 28.2(5) . . . . ?
C186 C187 C188 C189 -37.4(5) . . . . ?
C183 N42 C189 C188 160.2(4) . . . . ?
C186 N42 C189 C188 -14.1(4) . . . . ?
C187 C188 C189 N42 31.6(4) . . . . ?
C194 N43 C190 C191 0.7(6) . . . . ?
Ag11 N43 C190 C191 -172.0(3) . . . . ?
N43 C190 C191 C192 0.6(7) . . . . ?
C198 N44 C192 C193 -0.4(7) . . . . ?
C195 N44 C192 C193 175.5(4) . . . . ?
C198 N44 C192 C191 179.3(4) . . . . ?
C195 N44 C192 C191 -4.7(7) . . . . ?
C190 C191 C192 N44 178.1(4) . . . . ?
C190 C191 C192 C193 -2.1(6) . . . . ?
N44 C192 C193 C194 -177.8(4) . . . . ?
C191 C192 C193 C194 2.4(6) . . . . ?
C190 N43 C194 C193 -0.4(7) . . . . ?
Ag11 N43 C194 C193 171.8(3) . . . . ?
C192 C193 C194 N43 -1.2(7) . . . . ?
C192 N44 C195 C196 172.3(5) . . . . ?
C198 N44 C195 C196 -11.3(6) . . . . ?
N44 C195 C196 C197 30.3(8) . . . . ?
C195 C196 C197 C198 -38.3(8) . . . . ?
C192 N44 C198 C197 163.3(5) . . . . ?
C195 N44 C198 C197 -13.1(6) . . . . ?
C196 C197 C198 N44 31.4(7) . . . . ?
C203 N45 C199 C200 -1.1(8) . . . . ?
Ag12 N45 C199 C200 174.1(4) . . . . ?
N45 C199 C200 C201 -2.3(8) . . . . ?
C204 N46 C201 C202 1.5(7) . . . . ?
C207 N46 C201 C202 -172.2(4) . . . . ?
C204 N46 C201 C200 -179.3(4) . . . . ?
C207 N46 C201 C200 7.0(7) . . . . ?
C199 C200 C201 N46 -175.1(4) . . . . ?
C199 C200 C201 C202 4.1(7) . . . . ?
N46 C201 C202 C203 176.5(4) . . . . ?
C200 C201 C202 C203 -2.7(6) . . . . ?
C199 N45 C203 C202 2.6(7) . . . . ?
Ag12 N45 C203 C202 -172.6(4) . . . . ?
C201 C202 C203 N45 -0.6(7) . . . . ?
C201 N46 C204 C205 178.0(4) . . . . ?
C207 N46 C204 C205 -7.6(5) . . . . ?
N46 C204 C205 C206 26.7(5) . . . . ?
C204 C205 C206 C207 -36.0(5) . . . . ?
C201 N46 C207 C206 159.8(4) . . . . ?
C204 N46 C207 C206 -14.5(5) . . . . ?
C205 C206 C207 N46 30.7(5) . . . . ?
C212 N47 C208 C209 1.2(8) . . . . ?
Ag12 N47 C208 C209 -170.2(4) . . . . ?
N47 C208 C209 C210 1.3(8) . . . . ?
C213 N48 C210 C211 -178.7(4) . . . . ?
C216 N48 C210 C211 6.6(7) . . . . ?
C213 N48 C210 C209 2.0(7) . . . . ?
C216 N48 C210 C209 -172.7(4) . . . . ?
C208 C209 C210 N48 176.8(4) . . . . ?
C208 C209 C210 C211 -2.6(7) . . . . ?
N48 C210 C211 C212 -177.7(4) . . . . ?
C209 C210 C211 C212 1.6(7) . . . . ?
C208 N47 C212 C211 -2.2(7) . . . . ?
Ag12 N47 C212 C211 169.5(4) . . . . ?
C210 C211 C212 N47 0.8(8) . . . . ?
C210 N48 C213 C214 174.8(4) . . . . ?
C216 N48 C213 C214 -10.0(5) . . . . ?
N48 C213 C214 C215 29.3(5) . . . . ?
C213 C214 C215 C216 -37.5(5) . . . . ?
C210 N48 C216 C215 162.3(4) . . . . ?
C213 N48 C216 C215 -12.9(5) . . . . ?
C214 C215 C216 N48 30.9(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.941
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.067






####################################################################### 
# 
# 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_pbca
_database_code_depnum_ccdc_archive 'CCDC 1058724'


#Added by publCIF


_audit_update_record             
;
2016-01-25 deposited with the CCDC.
2016-02-03 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            4-Pyrrolidine-1-yl-pyridine
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H12 N2'
_chemical_formula_sum            'C9 H12 N2'
_chemical_formula_weight         148.21

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_int_tables_number      61
_chemical_absolute_configuration ?
_symmetry_space_group_name_Hall  '-P 2ac 2ab'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.4951(7)
_cell_length_b                   8.1040(5)
_cell_length_c                   18.3689(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1562.32(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.9465
_cell_measurement_theta_max      31.5175

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             640
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9699
_exptl_absorpt_correction_T_max  0.9788
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20545
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         28.49
_reflns_number_total             1977
_reflns_number_gt                1722
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0448P)²+0.7041P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0053(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1977
_refine_ls_number_parameters     101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0930
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.36849(9) 0.22798(11) 0.38628(5) 0.0198(2) Uani 1 1 d . . .
N2 N 0.39645(8) 0.09734(11) 0.60770(4) 0.0176(2) Uani 1 1 d . . .
C1 C 0.45251(10) 0.29870(13) 0.43193(6) 0.0190(2) Uani 1 1 d . . .
H1 H 0.5066 0.3816 0.4124 0.023 Uiso 1 1 calc R . .
C2 C 0.46694(9) 0.26101(13) 0.50495(6) 0.0165(2) Uani 1 1 d . . .
H2 H 0.5288 0.3167 0.5336 0.020 Uiso 1 1 calc R . .
C3 C 0.38839(9) 0.13852(12) 0.53633(5) 0.0141(2) Uani 1 1 d . . .
C4 C 0.30093(9) 0.06114(13) 0.48885(5) 0.0162(2) Uani 1 1 d . . .
H4 H 0.2462 -0.0235 0.5063 0.019 Uiso 1 1 calc R . .
C5 C 0.29593(10) 0.10996(13) 0.41673(5) 0.0181(2) Uani 1 1 d . . .
H5 H 0.2362 0.0555 0.3862 0.022 Uiso 1 1 calc R . .
C6 C 0.48750(10) 0.17249(13) 0.65834(5) 0.0189(2) Uani 1 1 d . . .
H6A H 0.4643 0.2884 0.6691 0.023 Uiso 1 1 calc R . .
H6B H 0.5751 0.1693 0.6384 0.023 Uiso 1 1 calc R . .
C7 C 0.47582(11) 0.06444(14) 0.72625(5) 0.0219(2) Uani 1 1 d . . .
H7A H 0.4943 0.1286 0.7709 0.026 Uiso 1 1 calc R . .
H7B H 0.5346 -0.0310 0.7238 0.026 Uiso 1 1 calc R . .
C8 C 0.33651(11) 0.00788(15) 0.72460(5) 0.0230(2) Uani 1 1 d . . .
H8A H 0.2795 0.0936 0.7450 0.028 Uiso 1 1 calc R . .
H8B H 0.3251 -0.0956 0.7525 0.028 Uiso 1 1 calc R . .
C9 C 0.31012(10) -0.01932(13) 0.64341(5) 0.0190(2) Uani 1 1 d . . .
H9A H 0.3295 -0.1343 0.6289 0.023 Uiso 1 1 calc R . .
H9B H 0.2202 0.0054 0.6314 0.023 Uiso 1 1 calc R . .


_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
N1 C5 1.3444(14) . ?
N1 C1 1.3451(14) . ?
N2 C3 1.3554(12) . ?
N2 C9 1.4646(13) . ?
N2 C6 1.4660(13) . ?
C1 C2 1.3841(14) . ?
C1 H1 0.9500 . ?
C2 C3 1.4133(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.4129(13) . ?
C4 C5 1.3837(13) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.5290(15) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.5326(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.5328(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?

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
C5 N1 C1 114.52(9) . . ?
C3 N2 C9 123.61(8) . . ?
C3 N2 C6 123.51(9) . . ?
C9 N2 C6 112.78(8) . . ?
N1 C1 C2 125.59(10) . . ?
N1 C1 H1 117.2 . . ?
C2 C1 H1 117.2 . . ?
C1 C2 C3 119.11(9) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
N2 C3 C4 121.89(9) . . ?
N2 C3 C2 122.07(9) . . ?
C4 C3 C2 116.04(9) . . ?
C5 C4 C3 119.26(9) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 125.47(10) . . ?
N1 C5 H5 117.3 . . ?
C4 C5 H5 117.3 . . ?
N2 C6 C7 103.15(8) . . ?
N2 C6 H6A 111.1 . . ?
C7 C6 H6A 111.1 . . ?
N2 C6 H6B 111.1 . . ?
C7 C6 H6B 111.1 . . ?
H6A C6 H6B 109.1 . . ?
C6 C7 C8 103.40(8) . . ?
C6 C7 H7A 111.1 . . ?
C8 C7 H7A 111.1 . . ?
C6 C7 H7B 111.1 . . ?
C8 C7 H7B 111.1 . . ?
H7A C7 H7B 109.0 . . ?
C7 C8 C9 103.56(8) . . ?
C7 C8 H8A 111.0 . . ?
C9 C8 H8A 111.0 . . ?
C7 C8 H8B 111.0 . . ?
C9 C8 H8B 111.0 . . ?
H8A C8 H8B 109.0 . . ?
N2 C9 C8 103.37(8) . . ?
N2 C9 H9A 111.1 . . ?
C8 C9 H9A 111.1 . . ?
N2 C9 H9B 111.1 . . ?
C8 C9 H9B 111.1 . . ?
H9A C9 H9B 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.93(15) . . . . ?
N1 C1 C2 C3 -0.06(16) . . . . ?
C9 N2 C3 C4 -5.10(15) . . . . ?
C6 N2 C3 C4 178.80(9) . . . . ?
C9 N2 C3 C2 175.00(9) . . . . ?
C6 N2 C3 C2 -1.10(15) . . . . ?
C1 C2 C3 N2 -179.09(9) . . . . ?
C1 C2 C3 C4 1.01(14) . . . . ?
N2 C3 C4 C5 179.14(9) . . . . ?
C2 C3 C4 C5 -0.95(14) . . . . ?
C1 N1 C5 C4 1.00(15) . . . . ?
C3 C4 C5 N1 -0.07(16) . . . . ?
C3 N2 C6 C7 -169.96(9) . . . . ?
C9 N2 C6 C7 13.57(11) . . . . ?
N2 C6 C7 C8 -31.08(10) . . . . ?
C6 C7 C8 C9 37.40(11) . . . . ?
C3 N2 C9 C8 -166.83(10) . . . . ?
C6 N2 C9 C8 9.64(11) . . . . ?
C7 C8 C9 N2 -28.82(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.49
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.040






####################################################################### 
# 
# 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_ja2010_157_0m
_database_code_depnum_ccdc_archive 'CCDC 1058725'



_audit_update_record             
;
2016-01-25 deposited with the CCDC.
2016-02-03 downloaded from the CCDC.
;




_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H24 Ag N4, Cl O4 '
_chemical_formula_sum            'C18 H24 Ag Cl N4 O4'
_chemical_formula_weight         503.73

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.3787(10)
_cell_length_b                   8.1171(7)
_cell_length_c                   21.410(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.969(6)
_cell_angle_gamma                90.00
_cell_volume                     1966.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4112
_cell_measurement_theta_min      2.4865
_cell_measurement_theta_max      24.5165

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024.0
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7099
_exptl_absorpt_correction_T_max  0.7888
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30483
_diffrn_reflns_av_R_equivalents  0.1103
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3834
_reflns_number_gt                2381
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXL'
_computing_publication_material  'Bruker SHELXL'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0486P)²+2.6723P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0005(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3834
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1252
_refine_ls_wR_factor_gt          0.1061
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 1.0000 1.0000 0.0000 0.02517(19) Uani 1 2 d S . .
Ag2 Ag 0.5000 0.5000 0.5000 0.0280(2) Uani 1 2 d S . .
Cl1 Cl 0.26805(12) 0.03108(15) 0.15010(5) 0.0239(3) Uani 1 1 d . . .
N1 N 0.8785(4) 0.8514(5) 0.04281(18) 0.0246(10) Uani 1 1 d . . .
N2 N 0.5838(4) 0.6631(5) 0.12003(17) 0.0208(10) Uani 1 1 d . . .
N4 N 0.0929(4) 0.9155(5) 0.35268(18) 0.0209(10) Uani 1 1 d . . .
N3 N 0.3667(4) 0.6444(5) 0.45012(18) 0.0250(10) Uani 1 1 d . . .
C3 C 0.6791(4) 0.7228(5) 0.0959(2) 0.0162(11) Uani 1 1 d . . .
C11 C 0.2830(5) 0.7800(6) 0.3553(2) 0.0219(12) Uani 1 1 d . . .
H11 H 0.2906 0.8076 0.3127 0.026 Uiso 1 1 calc R . .
C12 C 0.1822(5) 0.8316(6) 0.3836(2) 0.0219(12) Uani 1 1 d . . .
C14 C 0.2716(5) 0.6962(6) 0.4771(2) 0.0237(12) Uani 1 1 d . . .
H14 H 0.2674 0.6679 0.5199 0.028 Uiso 1 1 calc R . .
C4 C 0.7672(5) 0.8163(6) 0.1309(2) 0.0206(12) Uani 1 1 d . . .
H4 H 0.7612 0.8370 0.1741 0.025 Uiso 1 1 calc R . .
C15 C 0.0878(5) 0.9615(6) 0.2857(2) 0.0233(12) Uani 1 1 d . . .
H15A H 0.1148 0.8698 0.2603 0.028 Uiso 1 1 calc R . .
H15B H 0.1367 1.0600 0.2799 0.028 Uiso 1 1 calc R . .
C2 C 0.6989(5) 0.6919(6) 0.0325(2) 0.0194(11) Uani 1 1 d . . .
H2 H 0.6460 0.6242 0.0066 0.023 Uiso 1 1 calc R . .
C10 C 0.3697(5) 0.6904(6) 0.3890(2) 0.0239(12) Uani 1 1 d . . .
H10 H 0.4362 0.6581 0.3685 0.029 Uiso 1 1 calc R . .
C13 C 0.1804(5) 0.7867(6) 0.4476(2) 0.0227(12) Uani 1 1 d . . .
H13 H 0.1163 0.8193 0.4699 0.027 Uiso 1 1 calc R . .
C9 C 0.5562(5) 0.6912(7) 0.1851(2) 0.0252(12) Uani 1 1 d . . .
H9A H 0.5291 0.8056 0.1908 0.030 Uiso 1 1 calc R . .
H9B H 0.6258 0.6689 0.2156 0.030 Uiso 1 1 calc R . .
C7 C 0.3910(5) 0.5603(7) 0.1261(2) 0.0265(13) Uani 1 1 d . . .
H7A H 0.3475 0.4551 0.1194 0.032 Uiso 1 1 calc R . .
H7B H 0.3344 0.6529 0.1191 0.032 Uiso 1 1 calc R . .
C1 C 0.7949(5) 0.7607(6) 0.0091(2) 0.0205(11) Uani 1 1 d . . .
H1 H 0.8034 0.7434 -0.0341 0.025 Uiso 1 1 calc R . .
C18 C -0.0143(5) 0.9671(6) 0.3801(2) 0.0274(13) Uani 1 1 d . . .
H18A H 0.0058 1.0346 0.4182 0.033 Uiso 1 1 calc R . .
H18B H -0.0608 0.8704 0.3912 0.033 Uiso 1 1 calc R . .
C16 C -0.0409(5) 0.9971(7) 0.2686(3) 0.0334(14) Uani 1 1 d . . .
H16A H -0.0847 0.8951 0.2558 0.040 Uiso 1 1 calc R . .
H16B H -0.0521 1.0781 0.2340 0.040 Uiso 1 1 calc R . .
C6 C 0.4886(5) 0.5736(6) 0.0829(2) 0.0211(11) Uani 1 1 d . . .
H6A H 0.5156 0.4630 0.0711 0.025 Uiso 1 1 calc R . .
H6B H 0.4610 0.6351 0.0442 0.025 Uiso 1 1 calc R . .
C5 C 0.8601(5) 0.8771(6) 0.1036(2) 0.0224(12) Uani 1 1 d . . .
H5 H 0.9161 0.9421 0.1288 0.027 Uiso 1 1 calc R . .
C17 C -0.0821(5) 1.0675(7) 0.3289(2) 0.0314(14) Uani 1 1 d . . .
H17A H -0.0625 1.1860 0.3334 0.038 Uiso 1 1 calc R . .
H17B H -0.1684 1.0533 0.3295 0.038 Uiso 1 1 calc R . .
C8 C 0.4576(5) 0.5679(6) 0.1920(2) 0.0248(12) Uani 1 1 d . . .
H8A H 0.4053 0.6064 0.2232 0.030 Uiso 1 1 calc R . .
H8B H 0.4902 0.4586 0.2051 0.030 Uiso 1 1 calc R . .
O2 O 0.3569(4) 0.0339(6) 0.10745(17) 0.0458(12) Uani 1 1 d . . .
O3 O 0.3061(3) -0.0769(4) 0.20193(15) 0.0282(9) Uani 1 1 d . . .
O1 O 0.1606(4) -0.0307(5) 0.11825(18) 0.0456(12) Uani 1 1 d . . .
O4 O 0.2488(4) 0.1937(5) 0.17279(18) 0.0463(12) 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 N1 2.114(4) 3_775 ?
Ag1 N1 2.114(4) . ?
Ag2 N3 2.116(4) 3_666 ?
Ag2 N3 2.116(4) . ?
Cl1 O1 1.428(4) . ?
Cl1 O4 1.431(4) . ?
Cl1 O2 1.431(4) . ?
Cl1 O3 1.445(4) . ?
N1 C1 1.352(6) . ?
N1 C5 1.357(6) . ?
N2 C3 1.339(6) . ?
N2 C6 1.467(6) . ?
N2 C9 1.476(6) . ?
N4 C12 1.339(7) . ?
N4 C18 1.469(7) . ?
N4 C15 1.477(6) . ?
N3 C14 1.346(7) . ?
N3 C10 1.365(6) . ?
C3 C4 1.408(7) . ?
C3 C2 1.423(6) . ?
C11 C10 1.369(7) . ?
C11 C12 1.416(7) . ?
C12 C13 1.421(7) . ?
C14 C13 1.371(7) . ?
C4 C5 1.352(7) . ?
C15 C16 1.500(8) . ?
C2 C1 1.367(7) . ?
C9 C8 1.522(7) . ?
C7 C6 1.521(7) . ?
C7 C8 1.533(7) . ?
C18 C17 1.511(8) . ?
C16 C17 1.528(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N1 180.00 3_775 . ?
N3 Ag2 N3 180.00 3_666 . ?
O1 Cl1 O4 109.4(3) . . ?
O1 Cl1 O2 109.1(3) . . ?
O4 Cl1 O2 110.2(3) . . ?
O1 Cl1 O3 109.1(2) . . ?
O4 Cl1 O3 110.1(2) . . ?
O2 Cl1 O3 108.9(2) . . ?
C1 N1 C5 115.2(4) . . ?
C1 N1 Ag1 122.3(3) . . ?
C5 N1 Ag1 120.1(3) . . ?
C3 N2 C6 123.5(4) . . ?
C3 N2 C9 124.5(4) . . ?
C6 N2 C9 111.8(4) . . ?
C12 N4 C18 124.5(4) . . ?
C12 N4 C15 124.0(4) . . ?
C18 N4 C15 111.4(4) . . ?
C14 N3 C10 115.3(4) . . ?
C14 N3 Ag2 121.5(3) . . ?
C10 N3 Ag2 123.2(4) . . ?
N2 C3 C4 123.4(4) . . ?
N2 C3 C2 121.3(4) . . ?
C4 C3 C2 115.3(5) . . ?
C10 C11 C12 120.2(5) . . ?
N4 C12 C11 123.1(4) . . ?
N4 C12 C13 121.4(5) . . ?
C11 C12 C13 115.5(5) . . ?
N3 C14 C13 125.0(5) . . ?
C5 C4 C3 120.9(4) . . ?
N4 C15 C16 103.0(4) . . ?
C1 C2 C3 119.4(5) . . ?
N3 C10 C11 124.2(5) . . ?
C14 C13 C12 119.7(5) . . ?
N2 C9 C8 102.8(4) . . ?
C6 C7 C8 103.5(4) . . ?
N1 C1 C2 124.8(4) . . ?
N4 C18 C17 104.3(4) . . ?
C15 C16 C17 104.1(4) . . ?
N2 C6 C7 104.5(4) . . ?
C4 C5 N1 124.3(5) . . ?
C18 C17 C16 103.4(4) . . ?
C9 C8 C7 103.6(4) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.163
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.124




_chemical_properties_physical    Light-sensitive
