#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:05:44 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180168 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/64/7106490.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7106490
loop_
_publ_author_name
'James J. Henkelis'
'Tanya K. Ronson'
'Lindsay P. Harding'
'Michaele J. Hardie'
_publ_section_title
;
 M3L2 metallo-cryptophanes: [2]catenane and simple cages
;
_journal_name_full               Chem.Commun.
_journal_page_first              6560
_journal_paper_doi               10.1039/c1cc10806a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C177 H177 Ag6 Cl6 N15 O51'
_chemical_formula_weight         4190.26
_chemical_name_common
;
bis(di((+/-)-2,7,12-trimethoxy-3,8,13-tris(3-
pyridylmethyloxy)-10,15-dihydro-5H-tribenzo
(a,d,g)cyclononane)trissilver(i) perchlorate dimethylsulfoxide clathrate
;
_chemical_name_systematic
;
bis[di{(+/-)-2,7,12-trimethoxy-3,8,13-
tris(3-pyridylmethyloxy)-10,15-dihydro-5H-tribenzo
[a,d,g]cyclononane}trissilver(I) perchlorate
dimethylsulfoxide clathrate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.583(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.352(3)
_cell_length_b                   19.288(2)
_cell_length_c                   40.328(3)
_cell_measurement_temperature    150(2)
_cell_volume                     25107(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_sigmaI/netI    0.1110
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            59610
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.9884
_exptl_absorpt_correction_T_min  0.9547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8544
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         1.482
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.59(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.291
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1774
_refine_ls_number_reflns         27816
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.293
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.1037
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2446
_refine_ls_wR_factor_ref         0.2617
_reflns_number_gt                15793
_reflns_number_total             27816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10806a.txt
_cod_data_source_block           c2
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7106490
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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 0.74051(6) 0.86728(12) 0.67408(4) 0.1754(10) Uani 1 1 d . . .
Ag2 Ag 0.58160(5) 0.27268(7) 0.67644(3) 0.0998(5) Uani 1 1 d . . .
Ag3 Ag 0.34935(6) 0.82042(13) 0.67606(4) 0.1651(8) Uani 1 1 d . . .
Ag4 Ag 0.47600(4) 0.26818(7) 0.55136(3) 0.0951(4) Uani 1 1 d . . .
Ag5 Ag 0.72772(5) 0.77744(10) 0.54553(4) 0.1285(6) Uani 1 1 d . . .
Ag6 Ag 0.34320(5) 0.90591(8) 0.55112(4) 0.1221(6) Uani 1 1 d . . .
Cl1 Cl 0.63856(12) 0.3977(2) 0.48587(10) 0.0843(12) Uani 1 1 d D . .
Cl2 Cl 0.42933(12) 0.4147(2) 0.74444(10) 0.0746(10) Uani 1 1 d D . .
Cl3 Cl 0.29666(15) 0.5649(3) 0.49363(15) 0.1282(17) Uani 1 1 d . . .
Cl4 Cl 0.5483(2) 0.9950(3) 0.49328(17) 0.1374(19) Uani 1 1 d . . .
O1 O 0.6806(8) 0.8724(15) 0.7974(4) 0.269(14) Uani 1 1 d . . .
O2 O 0.7265(5) 0.7931(6) 0.8033(3) 0.125(5) Uani 1 1 d . . .
O3 O 0.6824(4) 0.4516(8) 0.8052(3) 0.136(5) Uani 1 1 d . . .
O4 O 0.6083(3) 0.4182(5) 0.7999(3) 0.091(3) Uani 1 1 d . . .
O5 O 0.4446(3) 0.6605(5) 0.8001(2) 0.091(3) Uani 1 1 d . . .
O6 O 0.4645(3) 0.7861(7) 0.8025(3) 0.126(4) Uani 1 1 d . . .
O7 O 0.6617(4) 0.6781(6) 0.5442(3) 0.133(5) Uani 1 1 d . . .
O8 O 0.6345(3) 0.7972(5) 0.5489(2) 0.082(3) Uani 1 1 d . . .
O9 O 0.4336(4) 0.8681(7) 0.5526(3) 0.140(5) Uani 1 1 d . . .
O10 O 0.3840(3) 0.7605(5) 0.5538(3) 0.094(3) Uani 1 1 d . A .
O11 O 0.4510(3) 0.4280(5) 0.5504(3) 0.092(3) Uani 1 1 d . . .
O12 O 0.5278(3) 0.4101(4) 0.5504(2) 0.063(2) Uani 1 1 d . . .
O13 O 0.6117(3) 0.4331(5) 0.6785(3) 0.101(3) Uani 1 1 d . . .
O14 O 0.5336(3) 0.4159(4) 0.6748(2) 0.078(3) Uani 1 1 d . . .
O15 O 0.4130(3) 0.6891(6) 0.6836(3) 0.112(4) Uani 1 1 d . . .
O16 O 0.4447(3) 0.8175(8) 0.6782(3) 0.136(5) Uani 1 1 d . . .
O17 O 0.6519(6) 0.8528(6) 0.6784(3) 0.156(6) Uani 1 1 d . . .
O18 O 0.6928(4) 0.7395(6) 0.6769(3) 0.110(4) Uani 1 1 d . B .
O19 O 0.3816(3) 0.4572(5) 0.4245(2) 0.079(3) Uani 1 1 d . . .
O20 O 0.4604(2) 0.4116(4) 0.42995(19) 0.051(2) Uani 1 1 d . . .
O21 O 0.6222(3) 0.6306(5) 0.4277(2) 0.071(3) Uani 1 1 d . . .
O22 O 0.6109(3) 0.7644(5) 0.4242(2) 0.081(3) Uani 1 1 d . . .
O23 O 0.4205(3) 0.8950(4) 0.4239(2) 0.078(3) Uani 1 1 d . . .
O24 O 0.3620(3) 0.8048(5) 0.4242(2) 0.079(3) Uani 1 1 d . . .
O105 O 0.6624(4) 0.4181(7) 0.4637(3) 0.102(4) Uiso 0.80 1 d P . .
O106 O 0.6590(5) 0.3567(9) 0.5149(4) 0.138(6) Uiso 0.80 1 d P . .
O102 O 0.5980(8) 0.3795(13) 0.4709(6) 0.191(8) Uiso 0.80 1 d P . .
O103 O 0.6002(5) 0.4494(9) 0.4732(4) 0.121(5) Uiso 0.80 1 d PD . .
O605 O 0.4647(8) 0.3727(12) 0.7537(6) 0.185(9) Uiso 0.75 1 d P . .
O604 O 0.4065(3) 0.4258(5) 0.7696(2) 0.086(3) Uiso 1 1 d . . .
O601 O 0.4098(8) 0.3566(13) 0.7202(6) 0.178(8) Uiso 0.75 1 d P . .
O603 O 0.4216(8) 0.4774(13) 0.7159(6) 0.188(8) Uiso 0.75 1 d PD . .
O301 O 0.2781(7) 0.5171(12) 0.4655(6) 0.237(9) Uiso 1 1 d . . .
O303 O 0.2721(5) 0.5646(8) 0.5187(4) 0.171(6) Uiso 1 1 d . . .
O304 O 0.3386(5) 0.5548(8) 0.5095(4) 0.154(5) Uiso 1 1 d . . .
O302 O 0.2904(5) 0.6324(8) 0.4786(4) 0.148(5) Uiso 1 1 d . . .
O403 O 0.5282(6) 0.9506(10) 0.5093(5) 0.190(7) Uiso 1 1 d . . .
O404 O 0.5631(5) 0.9521(8) 0.4740(4) 0.163(6) Uiso 1 1 d . . .
O402 O 0.5814(4) 1.0303(7) 0.5166(3) 0.135(4) Uiso 1 1 d . . .
O401 O 0.5172(6) 1.0360(9) 0.4806(4) 0.173(6) Uiso 1 1 d . . .
O41 O 0.4925(5) 0.1279(8) 0.5689(4) 0.157(5) Uiso 1 1 d . . .
O42 O 0.3975(4) 0.2435(8) 0.5323(4) 0.150(5) Uani 1 1 d . . .
N13 N 0.5463(6) 0.0576(10) 0.6000(5) 0.144(6) Uiso 1 1 d . . .
N14 N 0.3526(5) 0.3047(8) 0.4946(4) 0.124(5) Uani 1 1 d . . .
C1 C 0.6367(2) 0.7679(4) 0.8591(2) 0.098(6) Uani 1 1 d G . .
C2 C 0.6372(3) 0.8269(4) 0.8394(3) 0.128(8) Uani 1 1 d G . .
H2 H 0.6171 0.8622 0.8385 0.154 Uiso 1 1 calc R . .
C3 C 0.6672(4) 0.8342(4) 0.8212(2) 0.119(7) Uiso 1 1 d G . .
C4 C 0.6966(3) 0.7824(5) 0.8226(2) 0.114(7) Uani 1 1 d G . .
C5 C 0.6960(2) 0.7235(5) 0.8422(2) 0.099(5) Uani 1 1 d G . .
H5 H 0.7161 0.6881 0.8432 0.119 Uiso 1 1 calc R . .
C6 C 0.6661(2) 0.7162(3) 0.86051(16) 0.086(5) Uani 1 1 d G . .
C7 C 0.6705(3) 0.6548(4) 0.8815(2) 0.078(4) Uani 1 1 d G . .
H7A H 0.6566 0.6634 0.9001 0.094 Uiso 1 1 calc R . .
H7B H 0.7003 0.6481 0.8923 0.094 Uiso 1 1 calc R . .
C8 C 0.65289(18) 0.5845(4) 0.86314(17) 0.065(4) Uani 1 1 d G . .
C9 C 0.67886(17) 0.5483(4) 0.8472(2) 0.061(4) Uani 1 1 d G . .
H9 H 0.7071 0.5615 0.8509 0.073 Uiso 1 1 calc R . .
C10 C 0.6635(2) 0.4927(4) 0.82583(19) 0.106(6) Uani 1 1 d G . .
C11 C 0.6222(2) 0.4734(4) 0.8204(2) 0.057(3) Uani 1 1 d G . .
C12 C 0.59626(18) 0.5096(4) 0.83630(19) 0.087(5) Uani 1 1 d G . .
H12 H 0.5680 0.4964 0.8326 0.104 Uiso 1 1 calc R . .
C13 C 0.61159(17) 0.5652(3) 0.85768(15) 0.068(4) Uani 1 1 d G . .
C14 C 0.5801(2) 0.6033(5) 0.8778(2) 0.065(4) Uani 1 1 d G . .
H14A H 0.5635 0.5671 0.8856 0.078 Uiso 1 1 calc R . .
H14B H 0.5971 0.6266 0.8985 0.078 Uiso 1 1 calc R . .
C15 C 0.5521(2) 0.6538(4) 0.85766(18) 0.067(4) Uani 1 1 d G . .
C16 C 0.5142(2) 0.6283(3) 0.8389(2) 0.074(4) Uani 1 1 d G . .
H16 H 0.5085 0.5800 0.8390 0.089 Uiso 1 1 calc R . .
C17 C 0.4847(2) 0.6734(5) 0.81995(17) 0.067(4) Uani 1 1 d G . .
C18 C 0.4930(2) 0.7440(4) 0.8198(2) 0.074(4) Uani 1 1 d G . .
C19 C 0.5309(3) 0.7695(3) 0.8386(2) 0.093(5) Uani 1 1 d G . .
H19 H 0.5366 0.8177 0.8385 0.112 Uiso 1 1 calc R . .
C20 C 0.5605(2) 0.7244(4) 0.85753(15) 0.083(5) Uani 1 1 d G . .
C22 C 0.7468(3) 0.7477(15) 0.7994(5) 0.28(3) Uani 1 1 d G . .
H22A H 0.7292 0.7094 0.7874 0.341 Uiso 1 1 calc R . .
H22B H 0.7631 0.7303 0.8219 0.341 Uiso 1 1 calc R . .
C23 C 0.7776(3) 0.7745(4) 0.7768(2) 0.202(15) Uani 1 1 d G . .
C24 C 0.8204(3) 0.7664(5) 0.7868(2) 0.143(9) Uani 1 1 d G . .
H24 H 0.8333 0.7507 0.8093 0.172 Uiso 1 1 calc R . .
C25 C 0.8442(3) 0.7811(5) 0.7639(3) 0.32(3) Uani 1 1 d G . .
H25 H 0.8735 0.7755 0.7708 0.378 Uiso 1 1 calc R . .
C26 C 0.8253(3) 0.8040(5) 0.7310(2) 0.153(9) Uani 1 1 d G . .
H26 H 0.8416 0.8141 0.7154 0.184 Uiso 1 1 calc R . .
N1 N 0.7825(3) 0.8122(6) 0.7210(2) 0.202(11) Uani 1 1 d G . .
C27 C 0.7587(3) 0.7974(4) 0.7439(3) 0.204(14) Uani 1 1 d G . .
H27 H 0.7295 0.8030 0.7370 0.245 Uiso 1 1 calc R . .
C28 C 0.7294(2) 0.4692(5) 0.8102(4) 0.232(16) Uani 1 1 d G . .
H28A H 0.7410 0.4396 0.7952 0.348 Uiso 1 1 calc R . .
H28B H 0.7443 0.4612 0.8341 0.348 Uiso 1 1 calc R . .
H28C H 0.7323 0.5180 0.8043 0.348 Uiso 1 1 calc R . .
C29 C 0.5684(3) 0.3916(4) 0.7968(2) 0.036(3) Uani 1 1 d G . .
H29A H 0.5475 0.4252 0.7845 0.044 Uiso 1 1 calc R . .
H29B H 0.5639 0.3841 0.8199 0.044 Uiso 1 1 calc R . .
C30 C 0.56360(19) 0.3245(3) 0.77769(16) 0.101(6) Uani 1 1 d G . .
C31 C 0.5544(3) 0.2614(3) 0.79067(19) 0.127(8) Uani 1 1 d G . .
H31 H 0.5491 0.2594 0.8128 0.153 Uiso 1 1 calc R . .
C32 C 0.5527(3) 0.2013(3) 0.7714(2) 0.165(10) Uani 1 1 d G . .
H32 H 0.5464 0.1582 0.7802 0.198 Uiso 1 1 calc R . .
C33 C 0.5604(2) 0.2044(3) 0.7390(2) 0.114(6) Uani 1 1 d G . .
H33 H 0.5592 0.1633 0.7258 0.137 Uiso 1 1 calc R . .
N2 N 0.5696(2) 0.2675(3) 0.72606(19) 0.087(4) Uani 1 1 d G . .
C34 C 0.5712(2) 0.3275(3) 0.74538(19) 0.080(4) Uani 1 1 d G . .
H34 H 0.5775 0.3707 0.7365 0.096 Uiso 1 1 calc R . .
C35 C 0.4355(3) 0.5806(4) 0.7999(3) 0.067(4) Uani 1 1 d G . .
H35A H 0.4073 0.5716 0.7862 0.101 Uiso 1 1 calc R . .
H35B H 0.4382 0.5647 0.8234 0.101 Uiso 1 1 calc R . .
H35C H 0.4554 0.5558 0.7900 0.101 Uiso 1 1 calc R . .
C36 C 0.4723(5) 0.8619(3) 0.7929(4) 0.129(7) Uani 1 1 d G . .
H36A H 0.4916 0.8627 0.7779 0.155 Uiso 1 1 calc R . .
H36B H 0.4847 0.8889 0.8138 0.155 Uiso 1 1 calc R . .
C37 C 0.4311(3) 0.8929(7) 0.7744(3) 0.168(10) Uani 1 1 d G . .
C38 C 0.4145(4) 0.9565(7) 0.7803(3) 0.167(11) Uani 1 1 d G . .
H38 H 0.4274 0.9829 0.7999 0.201 Uiso 1 1 calc R . .
C39 C 0.3790(4) 0.9813(5) 0.7574(3) 0.119(7) Uani 1 1 d G . .
H39 H 0.3676 1.0247 0.7615 0.143 Uiso 1 1 calc R . .
C40 C 0.3601(3) 0.9425(6) 0.7287(3) 0.116(6) Uani 1 1 d G . .
H40 H 0.3358 0.9595 0.7131 0.139 Uiso 1 1 calc R . .
N3 N 0.3767(3) 0.8790(6) 0.7228(2) 0.137(6) Uani 1 1 d G . .
C41 C 0.4122(3) 0.8542(5) 0.7456(3) 0.109(6) Uani 1 1 d G . .
H41 H 0.4236 0.8108 0.7416 0.131 Uiso 1 1 calc R . .
C42 C 0.5541(2) 0.6542(3) 0.48604(19) 0.065(4) Uani 1 1 d G . .
C43 C 0.5931(3) 0.6346(4) 0.5054(2) 0.080(5) Uani 1 1 d G . .
H43 H 0.6024 0.5883 0.5044 0.096 Uiso 1 1 calc R . .
C44 C 0.6186(2) 0.6829(5) 0.5262(2) 0.110(7) Uani 1 1 d G . .
C45 C 0.6050(2) 0.7507(4) 0.5277(2) 0.087(5) Uani 1 1 d G . .
C46 C 0.5660(2) 0.7703(3) 0.50832(19) 0.070(4) Uani 1 1 d G . .
H46 H 0.5568 0.8166 0.5093 0.083 Uiso 1 1 calc R . .
C47 C 0.54058(18) 0.7220(3) 0.48751(15) 0.072(4) Uani 1 1 d G . .
C48 C 0.4956(2) 0.7426(5) 0.4669(2) 0.064(4) Uani 1 1 d G . .
H48A H 0.4968 0.7873 0.4551 0.077 Uiso 1 1 calc R . .
H48B H 0.4851 0.7071 0.4491 0.077 Uiso 1 1 calc R . .
C49 C 0.4652(2) 0.7494(4) 0.48945(19) 0.069(4) Uani 1 1 d G A .
C50 C 0.4646(3) 0.8061(4) 0.5106(2) 0.084(5) Uani 1 1 d G . .
H50 H 0.4828 0.8440 0.5107 0.100 Uiso 1 1 calc R A .
C51 C 0.4372(3) 0.8074(4) 0.5315(2) 0.098(5) Uani 1 1 d G A .
C52 C 0.4105(3) 0.7520(4) 0.53132(19) 0.073(4) Uani 1 1 d G . .
C53 C 0.4111(2) 0.6953(4) 0.51020(17) 0.068(4) Uani 1 1 d G A .
H53 H 0.3929 0.6574 0.5101 0.081 Uiso 1 1 calc R . .
C54 C 0.43847(18) 0.6940(3) 0.48926(14) 0.054(3) Uani 1 1 d G . .
C55 C 0.4310(3) 0.6251(4) 0.4629(2) 0.076(4) Uani 1 1 d G A .
H55A H 0.4018 0.6093 0.4571 0.091 Uiso 1 1 calc R . .
H55B H 0.4396 0.6347 0.4415 0.091 Uiso 1 1 calc R . .
C56 C 0.46232(14) 0.5685(3) 0.48775(14) 0.035(3) Uani 1 1 d G . .
C57 C 0.44256(16) 0.5272(3) 0.50704(17) 0.078(4) Uani 1 1 d G A .
H57 H 0.4144 0.5358 0.5067 0.094 Uiso 1 1 calc R . .
C58 C 0.4640(2) 0.4735(3) 0.52677(15) 0.054(3) Uani 1 1 d G A .
C59 C 0.50515(19) 0.4610(3) 0.52721(15) 0.092(5) Uani 1 1 d G A .
C60 C 0.52491(15) 0.5023(2) 0.50792(15) 0.068(4) Uani 1 1 d G A .
H60 H 0.5531 0.4938 0.5082 0.081 Uiso 1 1 calc R . .
C61 C 0.50350(15) 0.5561(2) 0.48819(11) 0.038(3) Uani 1 1 d G A .
C62 C 0.52492(19) 0.5992(3) 0.46815(13) 0.075(5) Uani 1 1 d G A .
H62A H 0.5035 0.6221 0.4499 0.090 Uiso 1 1 calc R . .
H62B H 0.5406 0.5679 0.4566 0.090 Uiso 1 1 calc R . .
C63 C 0.67322(15) 0.6025(5) 0.5484(4) 0.173(10) Uani 1 1 d G A .
H63A H 0.7024 0.5981 0.5609 0.259 Uiso 1 1 calc R . .
H63B H 0.6690 0.5809 0.5258 0.259 Uiso 1 1 calc R . .
H63C H 0.6558 0.5794 0.5613 0.259 Uiso 1 1 calc R . .
C64 C 0.6260(3) 0.8617(4) 0.5484(3) 0.087(5) Uani 1 1 d G A .
H64A H 0.5978 0.8675 0.5519 0.105 Uiso 1 1 calc R . .
H64B H 0.6256 0.8805 0.5255 0.105 Uiso 1 1 calc R . .
C65 C 0.6554(2) 0.9027(4) 0.57465(17) 0.100(6) Uani 1 1 d G . .
C66 C 0.6704(2) 0.9606(6) 0.5611(2) 0.180(12) Uani 1 1 d G A .
H66 H 0.6557 0.9786 0.5395 0.217 Uiso 1 1 calc R . .
C67 C 0.7068(2) 0.9922(5) 0.5792(3) 0.181(12) Uani 1 1 d G A .
H67 H 0.7170 1.0318 0.5699 0.217 Uiso 1 1 calc R . .
C68 C 0.7283(2) 0.9659(4) 0.6107(2) 0.169(10) Uani 1 1 d G A .
H68 H 0.7531 0.9875 0.6231 0.203 Uiso 1 1 calc R . .
N4 N 0.7133(2) 0.9080(5) 0.62426(19) 0.096(4) Uani 1 1 d G A .
C69 C 0.6769(2) 0.8763(4) 0.6062(2) 0.107(6) Uani 1 1 d G A .
H69 H 0.6666 0.8368 0.6155 0.128 Uiso 1 1 calc R . .
C70A C 0.4851(2) 0.8955(4) 0.5714(4) 0.148(16) Uiso 0.50 1 d PG A 1
H70A H 0.4846 0.9353 0.5864 0.222 Uiso 0.50 1 calc PR A 1
H70B H 0.4984 0.9090 0.5533 0.222 Uiso 0.50 1 calc PR A 1
H70C H 0.5007 0.8575 0.5848 0.222 Uiso 0.50 1 calc PR A 1
C71 C 0.3579(2) 0.7111(6) 0.5524(4) 0.074(4) Uani 1 1 d G A .
H71A H 0.3720 0.6675 0.5618 0.089 Uiso 1 1 calc R . .
H71B H 0.3414 0.7030 0.5286 0.089 Uiso 1 1 calc R . .
C72 C 0.3314(3) 0.7379(4) 0.5745(2) 0.138(7) Uani 1 1 d GU . .
C73 C 0.2889(3) 0.7387(5) 0.5599(2) 0.195(10) Uani 1 1 d GU A .
H73 H 0.2784 0.7273 0.5364 0.233 Uiso 1 1 calc R . .
C74 C 0.2618(3) 0.7563(5) 0.5797(3) 0.193(10) Uani 1 1 d GU A .
H74 H 0.2328 0.7569 0.5698 0.232 Uiso 1 1 calc R . .
C75 C 0.2773(3) 0.7730(5) 0.6141(3) 0.198(10) Uani 1 1 d GU A .
H75 H 0.2588 0.7851 0.6277 0.238 Uiso 1 1 calc R . .
N5 N 0.3197(3) 0.7722(5) 0.6287(2) 0.149(6) Uani 1 1 d GU A .
C76 C 0.3468(3) 0.7546(4) 0.6088(2) 0.093(5) Uani 1 1 d GU A .
H76 H 0.3758 0.7540 0.6188 0.111 Uiso 1 1 calc R . .
C77 C 0.4110(3) 0.4504(4) 0.5581(4) 0.108(6) Uani 1 1 d G A .
H77A H 0.4038 0.4180 0.5744 0.162 Uiso 1 1 calc R . .
H77B H 0.3889 0.4508 0.5368 0.162 Uiso 1 1 calc R . .
H77C H 0.4143 0.4971 0.5680 0.162 Uiso 1 1 calc R . .
C78 C 0.5716(3) 0.3945(6) 0.5483(3) 0.090(5) Uani 1 1 d G A .
H78A H 0.5906 0.4331 0.5576 0.108 Uiso 1 1 calc R . .
H78B H 0.5727 0.3848 0.5245 0.108 Uiso 1 1 calc R . .
C79 C 0.5817(3) 0.3296(4) 0.5709(2) 0.081(5) Uani 1 1 d G . .
C80 C 0.5972(4) 0.2699(5) 0.55931(17) 0.101(6) Uani 1 1 d G A .
H80 H 0.5997 0.2673 0.5364 0.121 Uiso 1 1 calc R . .
C81 C 0.6091(4) 0.2139(4) 0.5813(2) 0.145(9) Uani 1 1 d G A .
H81 H 0.6197 0.1731 0.5734 0.174 Uiso 1 1 calc R . .
C82 C 0.6054(4) 0.2177(4) 0.6149(2) 0.097(6) Uani 1 1 d G A .
H82 H 0.6136 0.1794 0.6299 0.117 Uiso 1 1 calc R . .
N6 N 0.5899(3) 0.2774(4) 0.62640(17) 0.093(4) Uani 1 1 d G A .
C83 C 0.5780(3) 0.3333(4) 0.6044(2) 0.073(4) Uani 1 1 d G A .
H83 H 0.5674 0.3741 0.6123 0.087 Uiso 1 1 calc R . .
C84 C 0.60275(19) 0.5645(4) 0.73948(17) 0.084(5) Uani 1 1 d G . .
C85 C 0.62065(18) 0.5237(4) 0.7187(2) 0.067(4) Uani 1 1 d G . .
H85 H 0.6491 0.5292 0.7193 0.081 Uiso 1 1 calc R . .
C86 C 0.5969(2) 0.4748(4) 0.69701(18) 0.071(4) Uani 1 1 d G . .
C87 C 0.5552(2) 0.4667(3) 0.69615(18) 0.047(3) Uani 1 1 d G . .
C88 C 0.53733(17) 0.5075(3) 0.71695(17) 0.050(3) Uani 1 1 d G . .
H88 H 0.5089 0.5020 0.7164 0.060 Uiso 1 1 calc R . .
C89 C 0.56109(19) 0.5564(3) 0.73862(14) 0.072(4) Uani 1 1 d G . .
C90 C 0.5388(3) 0.6031(5) 0.7624(2) 0.073(4) Uani 1 1 d G . .
H90A H 0.5184 0.5749 0.7705 0.087 Uiso 1 1 calc R . .
H90B H 0.5596 0.6210 0.7826 0.087 Uiso 1 1 calc R . .
C91 C 0.5166(2) 0.6645(3) 0.74000(18) 0.055(4) Uani 1 1 d G . .
C92 C 0.4761(2) 0.6510(3) 0.7218(2) 0.080(4) Uani 1 1 d G . .
H92 H 0.4645 0.6062 0.7227 0.095 Uiso 1 1 calc R . .
C93 C 0.45251(18) 0.7029(4) 0.7022(2) 0.074(4) Uani 1 1 d G . .
C94 C 0.4694(2) 0.7683(4) 0.7008(2) 0.081(5) Uani 1 1 d G . .
C95 C 0.5099(2) 0.7819(3) 0.71900(19) 0.070(4) Uani 1 1 d G . .
H95 H 0.5215 0.8266 0.7181 0.085 Uiso 1 1 calc R . .
C96 C 0.53349(17) 0.7300(3) 0.73861(15) 0.061(4) Uani 1 1 d G . .
C97 C 0.5765(2) 0.7559(5) 0.7601(2) 0.077(4) Uani 1 1 d G . .
H97A H 0.5746 0.8059 0.7651 0.092 Uiso 1 1 calc R . .
H97B H 0.5838 0.7308 0.7822 0.092 Uiso 1 1 calc R . .
C98 C 0.6112(2) 0.7448(3) 0.74139(19) 0.106(7) Uani 1 1 d G B .
C99 C 0.6140(2) 0.8014(3) 0.7208(2) 0.094(5) Uani 1 1 d G . .
H99 H 0.5977 0.8415 0.7213 0.112 Uiso 1 1 calc R B .
C100 C 0.6407(3) 0.7992(3) 0.69926(19) 0.116(7) Uani 1 1 d G B .
C101 C 0.6645(2) 0.7405(4) 0.69840(19) 0.079(5) Uani 1 1 d G . .
C102 C 0.66168(19) 0.6839(3) 0.71903(19) 0.089(5) Uani 1 1 d G B .
H102 H 0.6780 0.6437 0.7184 0.107 Uiso 1 1 calc R . .
C103 C 0.6350(2) 0.6860(3) 0.74052(14) 0.069(4) Uani 1 1 d G . .
C104 C 0.6555(4) 0.4406(4) 0.6754(4) 0.234(17) Uani 1 1 d G . .
H10A H 0.6616 0.4037 0.6607 0.351 Uiso 1 1 calc R . .
H10B H 0.6746 0.4372 0.6982 0.351 Uiso 1 1 calc R . .
H10C H 0.6588 0.4859 0.6654 0.351 Uiso 1 1 calc R . .
C105 C 0.4912(4) 0.4071(5) 0.6748(4) 0.088(5) Uani 1 1 d G . .
H10D H 0.4744 0.4463 0.6629 0.106 Uiso 1 1 calc R . .
H10E H 0.4881 0.4047 0.6985 0.106 Uiso 1 1 calc R . .
C106 C 0.4781(2) 0.3418(3) 0.65657(15) 0.073(4) Uani 1 1 d G . .
C107 C 0.4620(3) 0.2861(3) 0.67089(16) 0.085(5) Uani 1 1 d G . .
H107 H 0.4607 0.2879 0.6941 0.102 Uiso 1 1 calc R . .
C108 C 0.4480(3) 0.2277(3) 0.6512(2) 0.092(5) Uani 1 1 d G . .
H108 H 0.4370 0.1896 0.6610 0.111 Uiso 1 1 calc R . .
C109 C 0.4499(2) 0.2250(3) 0.61723(18) 0.169(10) Uani 1 1 d G . .
H109 H 0.4403 0.1851 0.6038 0.203 Uiso 1 1 calc R . .
N7 N 0.4660(3) 0.2807(3) 0.60290(17) 0.099(5) Uani 1 1 d G . .
C110 C 0.4801(2) 0.3392(3) 0.62257(18) 0.083(5) Uani 1 1 d G . .
H110 H 0.4910 0.3773 0.6128 0.099 Uiso 1 1 calc R . .
C111 C 0.3949(4) 0.6270(4) 0.6882(4) 0.204(12) Uani 1 1 d G . .
H11A H 0.3670 0.6247 0.6729 0.305 Uiso 1 1 calc R . .
H11B H 0.3931 0.6233 0.7120 0.305 Uiso 1 1 calc R . .
H11C H 0.4117 0.5888 0.6831 0.305 Uiso 1 1 calc R . .
C112 C 0.4631(5) 0.8900(3) 0.6785(4) 0.121(7) Uani 1 1 d G . .
H11D H 0.4874 0.8904 0.6687 0.145 Uiso 1 1 calc R . .
H11E H 0.4709 0.9098 0.7019 0.145 Uiso 1 1 calc R . .
C113 C 0.4261(2) 0.9278(5) 0.65557(17) 0.119(7) Uani 1 1 d G . .
C114 C 0.4133(3) 0.9906(6) 0.6664(2) 0.192(12) Uani 1 1 d G . .
H114 H 0.4257 1.0074 0.6887 0.231 Uiso 1 1 calc R . .
C115 C 0.3824(2) 1.0289(5) 0.6444(2) 0.111(6) Uani 1 1 d G . .
H115 H 0.3737 1.0718 0.6517 0.134 Uiso 1 1 calc R . .
C116 C 0.3644(2) 1.0044(4) 0.6116(2) 0.103(6) Uani 1 1 d G . .
H116 H 0.3433 1.0306 0.5966 0.124 Uiso 1 1 calc R . .
N8 N 0.3772(2) 0.9416(5) 0.6008(2) 0.095(4) Uani 1 1 d G . .
C117 C 0.4080(2) 0.9033(4) 0.6228(2) 0.098(6) Uani 1 1 d G . .
H117 H 0.4168 0.8604 0.6154 0.118 Uiso 1 1 calc R . .
C119 C 0.7142(3) 0.6799(9) 0.6757(4) 0.118(6) Uani 1 1 d G . .
H11F H 0.6953 0.6404 0.6680 0.141 Uiso 1 1 calc R B .
H11G H 0.7329 0.6689 0.6983 0.141 Uiso 1 1 calc R . .
C120 C 0.7385(4) 0.6972(8) 0.6497(3) 0.123(6) Uani 1 1 d GU B .
C121 C 0.7811(5) 0.6925(9) 0.6632(3) 0.185(9) Uani 1 1 d GU . .
H121 H 0.7919 0.6813 0.6867 0.222 Uiso 1 1 calc R B .
C122 C 0.8079(3) 0.7042(11) 0.6424(4) 0.246(12) Uani 1 1 d GU B .
H122 H 0.8370 0.7009 0.6517 0.295 Uiso 1 1 calc R . .
C123 C 0.7921(4) 0.7205(9) 0.6080(4) 0.222(11) Uani 1 1 d GU . .
H123 H 0.8104 0.7285 0.5938 0.266 Uiso 1 1 calc R B .
N9 N 0.7495(4) 0.7252(7) 0.5945(3) 0.137(6) Uani 1 1 d GU B .
C124 C 0.7227(3) 0.7135(7) 0.6153(3) 0.124(6) Uani 1 1 d GU . .
H124 H 0.6937 0.7168 0.6060 0.149 Uiso 1 1 calc R B .
C125 C 0.41859(19) 0.5823(3) 0.36706(18) 0.075(4) Uani 1 1 d G . .
C126 C 0.39284(18) 0.5505(4) 0.3848(2) 0.069(4) Uani 1 1 d G . .
H126 H 0.3656 0.5677 0.3826 0.082 Uiso 1 1 calc R . .
C127 C 0.4069(2) 0.4936(4) 0.40556(18) 0.047(3) Uani 1 1 d G . .
C128 C 0.4467(2) 0.4684(3) 0.40866(18) 0.058(3) Uani 1 1 d G . .
C129 C 0.47250(18) 0.5002(3) 0.39096(17) 0.058(3) Uani 1 1 d G . .
H129 H 0.4997 0.4830 0.3931 0.070 Uiso 1 1 calc R . .
C130 C 0.45842(17) 0.5571(3) 0.37016(14) 0.073(4) Uani 1 1 d G . .
C131 C 0.4848(2) 0.5843(5) 0.3464(2) 0.057(3) Uani 1 1 d G . .
H13A H 0.4668 0.6073 0.3261 0.069 Uiso 1 1 calc R . .
H13B H 0.4994 0.5454 0.3385 0.069 Uiso 1 1 calc R . .
C132 C 0.51751(19) 0.6383(3) 0.36809(17) 0.049(3) Uani 1 1 d G . .
C133 C 0.5536(2) 0.6108(3) 0.38907(19) 0.058(3) Uani 1 1 d G . .
H133 H 0.5575 0.5620 0.3904 0.070 Uiso 1 1 calc R . .
C134 C 0.58386(18) 0.6546(4) 0.40803(17) 0.071(4) Uani 1 1 d G . .
C135 C 0.5781(2) 0.7260(4) 0.4060(2) 0.091(5) Uani 1 1 d G . .
C136 C 0.5420(2) 0.7536(3) 0.3850(2) 0.064(4) Uani 1 1 d G . .
H136 H 0.5381 0.8024 0.3837 0.077 Uiso 1 1 calc R . .
C137 C 0.51172(17) 0.7097(3) 0.36608(15) 0.074(4) Uani 1 1 d G . .
C138 C 0.4731(2) 0.7453(4) 0.3438(2) 0.059(4) Uani 1 1 d G . .
H13C H 0.4811 0.7898 0.3351 0.070 Uiso 1 1 calc R . .
H13D H 0.4608 0.7155 0.3239 0.070 Uiso 1 1 calc R . .
C139 C 0.44142(18) 0.7587(2) 0.36373(14) 0.057(4) Uani 1 1 d G . .
C140 C 0.4469(2) 0.8185(2) 0.38355(16) 0.068(4) Uani 1 1 d G . .
H140 H 0.4692 0.8491 0.3833 0.082 Uiso 1 1 calc R . .
C141 C 0.4199(2) 0.8337(2) 0.40373(14) 0.063(4) Uani 1 1 d G . .
C142 C 0.3873(2) 0.7890(3) 0.40409(14) 0.069(4) Uani 1 1 d G . .
C143 C 0.38177(15) 0.7292(3) 0.38426(13) 0.050(3) Uani 1 1 d G . .
H143 H 0.3595 0.6986 0.3845 0.060 Uiso 1 1 calc R . .
C144 C 0.40883(17) 0.7140(2) 0.36409(11) 0.082(5) Uani 1 1 d G . .
C145 C 0.3959(2) 0.6443(3) 0.34309(12) 0.059(4) Uani 1 1 d G . .
H14C H 0.4047 0.6455 0.3214 0.071 Uiso 1 1 calc R . .
H14D H 0.3654 0.6381 0.3375 0.071 Uiso 1 1 calc R . .
C146 C 0.3459(3) 0.4884(4) 0.4295(3) 0.117(7) Uani 1 1 d G . .
H14E H 0.3324 0.4568 0.4423 0.176 Uiso 1 1 calc R . .
H14F H 0.3270 0.4986 0.4072 0.176 Uiso 1 1 calc R . .
H14G H 0.3533 0.5315 0.4424 0.176 Uiso 1 1 calc R . .
C147 C 0.5010(4) 0.3801(3) 0.4304(3) 0.113(6) Uani 1 1 d G . .
H14H H 0.5241 0.4119 0.4407 0.135 Uiso 1 1 calc R . .
H14I H 0.5028 0.3673 0.4070 0.135 Uiso 1 1 calc R . .
C148 C 0.5014(2) 0.3170(3) 0.45223(14) 0.068(4) Uani 1 1 d G . .
C149 C 0.5220(3) 0.2589(3) 0.44458(18) 0.134(9) Uani 1 1 d G . .
H149 H 0.5322 0.2584 0.4246 0.161 Uiso 1 1 calc R . .
C150 C 0.5277(3) 0.2016(3) 0.4662(2) 0.134(8) Uani 1 1 d G . .
H150 H 0.5419 0.1619 0.4609 0.161 Uiso 1 1 calc R . .
C151 C 0.5128(2) 0.2024(3) 0.49538(17) 0.083(5) Uani 1 1 d G . .
H151 H 0.5168 0.1632 0.5101 0.099 Uiso 1 1 calc R . .
N10 N 0.4922(3) 0.2605(3) 0.50304(17) 0.091(4) Uani 1 1 d G . .
C152 C 0.4865(2) 0.3178(3) 0.48147(19) 0.074(4) Uani 1 1 d G . .
H152 H 0.4724 0.3575 0.4867 0.089 Uiso 1 1 calc R . .
C153 C 0.6304(3) 0.5641(4) 0.4273(4) 0.177(11) Uani 1 1 d G . .
H15A H 0.6579 0.5550 0.4423 0.266 Uiso 1 1 calc R . .
H15B H 0.6298 0.5498 0.4038 0.266 Uiso 1 1 calc R . .
H15C H 0.6096 0.5379 0.4354 0.266 Uiso 1 1 calc R . .
C154 C 0.6034(4) 0.8315(3) 0.4303(3) 0.070(4) Uani 1 1 d G . .
H15D H 0.5801 0.8345 0.4414 0.085 Uiso 1 1 calc R . .
H15E H 0.5955 0.8573 0.4084 0.085 Uiso 1 1 calc R . .
C155 C 0.64161(18) 0.8635(4) 0.45322(15) 0.090(5) Uani 1 1 d G . .
C156 C 0.65695(19) 0.9302(4) 0.4520(2) 0.096(5) Uani 1 1 d G . .
H156 H 0.6429 0.9618 0.4349 0.115 Uiso 1 1 calc R . .
C157 C 0.69289(19) 0.9507(4) 0.4757(2) 0.173(11) Uani 1 1 d G . .
H157 H 0.7034 0.9963 0.4749 0.208 Uiso 1 1 calc R . .
C158 C 0.71350(18) 0.9045(5) 0.50069(18) 0.090(5) Uani 1 1 d G . .
H158 H 0.7381 0.9185 0.5169 0.108 Uiso 1 1 calc R . .
N11 N 0.69817(18) 0.8378(4) 0.50193(18) 0.113(5) Uani 1 1 d G . .
C159 C 0.66223(18) 0.8173(4) 0.47819(19) 0.068(4) Uani 1 1 d G . .
H159 H 0.6517 0.7717 0.4790 0.081 Uiso 1 1 calc R . .
C160 C 0.45238(19) 0.9397(5) 0.4218(3) 0.100(5) Uani 1 1 d G . .
H16A H 0.4515 0.9808 0.4359 0.150 Uiso 1 1 calc R . .
H16B H 0.4491 0.9539 0.3979 0.150 Uiso 1 1 calc R . .
H16C H 0.4790 0.9161 0.4302 0.150 Uiso 1 1 calc R . .
C161 C 0.3254(2) 0.7670(7) 0.4292(3) 0.095(5) Uani 1 1 d G . .
H16D H 0.3049 0.7635 0.4068 0.114 Uiso 1 1 calc R . .
H16E H 0.3341 0.7193 0.4368 0.114 Uiso 1 1 calc R . .
C162 C 0.3062(3) 0.7954(3) 0.45223(15) 0.073(4) Uani 1 1 d GU . .
C163 C 0.2632(3) 0.7961(3) 0.44515(17) 0.094(5) Uani 1 1 d GU . .
H163 H 0.2472 0.7747 0.4249 0.112 Uiso 1 1 calc R . .
C164 C 0.2436(2) 0.8283(3) 0.4677(2) 0.091(5) Uani 1 1 d GU . .
H164 H 0.2142 0.8288 0.4628 0.109 Uiso 1 1 calc R . .
C165 C 0.2671(2) 0.8597(4) 0.49725(17) 0.076(4) Uani 1 1 d GU . .
H165 H 0.2537 0.8816 0.5126 0.091 Uiso 1 1 calc R . .
N12 N 0.3101(2) 0.8589(3) 0.50433(17) 0.097(4) Uani 1 1 d GU . .
C166 C 0.3296(2) 0.8268(3) 0.4818(2) 0.122(6) Uani 1 1 d GU . .
H166 H 0.3590 0.8263 0.4867 0.146 Uiso 1 1 calc R . .
C167 C 0.5259(6) 0.0856(6) 0.5682(6) 0.142(7) Uiso 1 1 d G . .
H167 H 0.5343 0.0764 0.5478 0.171 Uiso 1 1 calc R . .
C168 C 0.5769(10) 0.0156(16) 0.6067(7) 0.215(12) Uiso 1 1 d . . .
H16F H 0.5893 0.0133 0.5871 0.258 Uiso 1 1 calc R . .
H16G H 0.5672 -0.0306 0.6112 0.258 Uiso 1 1 calc R . .
H16H H 0.5977 0.0318 0.6270 0.258 Uiso 1 1 calc R . .
C170 C 0.3607(7) 0.2714(11) 0.5208(6) 0.150(9) Uani 1 1 d . . .
H170 H 0.3402 0.2653 0.5332 0.180 Uiso 1 1 calc R . .
C171 C 0.3709(12) 0.3227(17) 0.4684(9) 0.28(2) Uani 1 1 d . . .
H17A H 0.3502 0.3441 0.4496 0.335 Uiso 1 1 calc R . .
H17B H 0.3820 0.2810 0.4601 0.335 Uiso 1 1 calc R . .
H17C H 0.3935 0.3556 0.4772 0.335 Uiso 1 1 calc R . .
C172 C 0.3089(9) 0.3513(15) 0.4821(10) 0.260(17) Uani 1 1 d . . .
H17D H 0.3065 0.3694 0.4590 0.312 Uiso 1 1 calc R . .
H17E H 0.3096 0.3899 0.4980 0.312 Uiso 1 1 calc R . .
H17F H 0.2850 0.3216 0.4820 0.312 Uiso 1 1 calc R . .
C441 C 0.6030(6) 0.7523(11) 0.8794(4) 0.137(8) Uani 1 1 d . . .
H44A H 0.6145 0.7179 0.8975 0.164 Uiso 1 1 calc R . .
H44B H 0.5978 0.7955 0.8909 0.164 Uiso 1 1 calc R . .
C999 C 0.6326(4) 0.6233(6) 0.7587(3) 0.052(3) Uani 1 1 d . B .
H99A H 0.6239 0.6354 0.7797 0.062 Uiso 1 1 calc R . .
H99B H 0.6608 0.6036 0.7661 0.062 Uiso 1 1 calc R . .
Cl6 Cl 0.77114(15) 0.5496(4) 0.74112(13) 0.135(2) Uani 1 1 d D . .
Cl7 Cl 0.6588(3) 1.1527(5) 0.4795(3) 0.126(3) Uani 0.50 1 d PD . .
Cl5 Cl 0.5374(4) 1.0067(4) 0.73482(18) 0.100(3) Uani 0.50 1 d PD . .
N15 N 0.7440(5) 0.9377(8) 0.8729(4) 0.105(4) Uiso 1 1 d . . .
C169 C 0.5291(9) 0.0581(14) 0.6266(7) 0.182(10) Uiso 1 1 d . . .
H16I H 0.5065 0.0921 0.6224 0.219 Uiso 1 1 calc R . .
H16J H 0.5501 0.0707 0.6475 0.219 Uiso 1 1 calc R . .
H16K H 0.5181 0.0120 0.6294 0.219 Uiso 1 1 calc R . .
O43 O 0.7959(5) 0.8667(8) 0.8681(4) 0.152(5) Uiso 1 1 d . . .
C173 C 0.7120(8) 0.9679(13) 0.8833(7) 0.182(10) Uiso 1 1 d . . .
H17G H 0.7011 1.0071 0.8682 0.219 Uiso 1 1 calc R . .
H17H H 0.7221 0.9845 0.9069 0.219 Uiso 1 1 calc R . .
H17I H 0.6899 0.9338 0.8822 0.219 Uiso 1 1 calc R . .
C174 C 0.7672(9) 0.8940(15) 0.8730(6) 0.164(9) Uiso 1 1 d . . .
H174 H 0.7558 0.8580 0.8838 0.196 Uiso 1 1 calc R . .
C21 C 0.6407(8) 0.9266(13) 0.7968(6) 0.188(12) Uani 1 1 d . . .
H21A H 0.6410 0.9644 0.7807 0.281 Uiso 1 1 calc R . .
H21B H 0.6435 0.9457 0.8198 0.281 Uiso 1 1 calc R . .
H21C H 0.6146 0.9010 0.7896 0.281 Uiso 1 1 calc R . .
C175 C 0.7394(10) 0.9907(15) 0.8414(7) 0.217(12) Uiso 1 1 d . . .
H17J H 0.7172 1.0240 0.8415 0.261 Uiso 1 1 calc R . .
H17K H 0.7325 0.9648 0.8197 0.261 Uiso 1 1 calc R . .
H17L H 0.7655 1.0156 0.8436 0.261 Uiso 1 1 calc R . .
O44 O 0.7898(3) 0.4902(5) 0.7613(3) 0.100(3) Uiso 1 1 d . . .
O45 O 0.7288(9) 0.5336(14) 0.7229(7) 0.276(11) Uiso 1 1 d . . .
O501 O 0.5110(9) 1.0457(14) 0.7147(7) 0.108(9) Uiso 0.40 1 d PD . .
O502 O 0.5458(7) 0.9607(11) 0.7131(5) 0.069(6) Uiso 0.40 1 d PD . .
O503 O 0.5566(10) 1.0473(16) 0.7589(8) 0.117(10) Uiso 0.40 1 d PD . .
O172 O 0.7438(13) 0.600(2) 0.7576(10) 0.396(18) Uiso 1 1 d D . .
O70 O 0.7817(8) 0.5478(13) 0.7110(6) 0.264(10) Uiso 1 1 d . . .
O104 O 0.6292(5) 0.4628(8) 0.5015(4) 0.129(5) Uiso 0.80 1 d P . .
O702 O 0.6779(9) 1.1915(17) 0.4545(8) 0.106(9) Uiso 0.38 1 d PD . .
O602 O 0.4073(6) 0.4121(12) 0.7139(5) 0.138(6) Uiso 0.75 1 d PD . .
O701 O 0.6163(9) 1.1581(14) 0.4762(7) 0.094(8) Uiso 0.38 1 d PD . .
O504 O 0.5786(12) 1.0428(19) 0.7468(10) 0.149(12) Uiso 0.40 1 d PD . .
O703 O 0.6766(11) 1.1449(19) 0.4469(8) 0.122(10) Uiso 0.38 1 d PD . .
O505 O 0.5210(12) 1.0039(19) 0.7540(10) 0.149(13) Uiso 0.40 1 d PD . .
O704 O 0.6775(9) 1.1446(15) 0.5259(7) 0.151(10) Uiso 0.50 1 d PD . .
O705 O 0.6377(13) 1.093(2) 0.4448(10) 0.168(15) Uiso 0.38 1 d PD . .
C70B C 0.4598(9) 0.9301(14) 0.5516(7) 0.078(8) Uiso 0.50 1 d P A 2
H70D H 0.4541 0.9655 0.5672 0.117 Uiso 0.50 1 calc PR A 2
H70E H 0.4534 0.9486 0.5282 0.117 Uiso 0.50 1 calc PR A 2
H70F H 0.4891 0.9169 0.5586 0.117 Uiso 0.50 1 calc PR A 2
C18A C 0.6290(13) 0.899(2) 0.6790(10) 0.138(14) Uiso 0.50 1 d P B 1
H18A H 0.6353 0.9380 0.6653 0.208 Uiso 0.50 1 calc PR B 1
H18B H 0.6323 0.9149 0.7027 0.208 Uiso 0.50 1 calc PR B 1
H18C H 0.6004 0.8842 0.6695 0.208 Uiso 0.50 1 calc PR B 1
C18B C 0.606(3) 0.845(4) 0.628(2) 0.30(4) Uiso 0.50 1 d P B 2
H18D H 0.6106 0.8824 0.6132 0.449 Uiso 0.50 1 calc PR B 2
H18E H 0.5780 0.8484 0.6316 0.449 Uiso 0.50 1 calc PR B 2
H18F H 0.6092 0.8000 0.6177 0.449 Uiso 0.50 1 calc PR B 2
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'
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
N4 Ag1 N1 165.1(4) . . ?
N6 Ag2 N2 176.9(4) . . ?
N5 Ag3 N3 174.6(4) . . ?
N10 Ag4 N7 174.0(3) . . ?
N10 Ag4 O42 100.7(4) . . ?
N7 Ag4 O42 85.3(4) . . ?
N11 Ag5 N9 169.2(4) . . ?
N12 Ag6 N8 173.4(3) . . ?
O102 Cl1 O105 116.5(12) . . ?
O102 Cl1 O106 115.4(13) . . ?
O105 Cl1 O106 116.7(10) . . ?
O102 Cl1 O104 96.5(12) . . ?
O105 Cl1 O104 104.6(9) . . ?
O106 Cl1 O104 103.1(10) . . ?
O102 Cl1 O103 53.3(10) . . ?
O105 Cl1 O103 99.2(9) . . ?
O106 Cl1 O103 141.2(10) . . ?
O104 Cl1 O103 50.7(7) . . ?
O602 Cl2 O605 118.7(15) . . ?
O602 Cl2 O604 114.5(11) . . ?
O605 Cl2 O604 117.4(12) . . ?
O602 Cl2 O601 45.3(11) . . ?
O605 Cl2 O601 86.7(14) . . ?
O604 Cl2 O601 110.4(10) . . ?
O602 Cl2 O603 53.0(12) . . ?
O605 Cl2 O603 125.8(14) . . ?
O604 Cl2 O603 111.7(10) . . ?
O601 Cl2 O603 97.2(12) . . ?
O304 Cl3 O302 110.1(10) . . ?
O304 Cl3 O303 110.9(11) . . ?
O302 Cl3 O303 104.5(10) . . ?
O304 Cl3 O301 116.4(12) . . ?
O302 Cl3 O301 104.8(12) . . ?
O303 Cl3 O301 109.3(13) . . ?
O404 Cl4 O401 122.1(12) . . ?
O404 Cl4 O403 101.0(11) . . ?
O401 Cl4 O403 97.4(12) . . ?
O404 Cl4 O402 110.3(10) . . ?
O401 Cl4 O402 112.1(11) . . ?
O403 Cl4 O402 112.4(11) . . ?
C3 O1 C21 87(2) . . ?
C3 O1 C4 43.6(14) . . ?
C21 O1 C4 130.4(15) . . ?
C22 O2 C4 118.9(14) . . ?
C10 O3 C28 112.6(12) . . ?
C11 O4 C29 121.0(8) . . ?
C17 O5 C35 109.4(9) . . ?
C18 O6 C36 124.9(12) . . ?
C44 O7 C63 108.1(10) . . ?
C64 O8 C45 118.8(9) . . ?
C51 O9 C70B 119.3(14) . . ?
C51 O9 C70A 105.8(9) . . ?
C70B O9 C70A 42.3(12) . . ?
C71 O10 C52 114.2(10) . . ?
C58 O11 C77 113.0(8) . . ?
C59 O12 C78 117.2(8) . . ?
C86 O13 C104 120.8(9) . . ?
C87 O14 C105 116.5(7) . . ?
C93 O15 C111 119.4(11) . . ?
C94 O16 C112 115.9(10) . . ?
C18A O17 C100 106(3) . . ?
C18A O17 C18B 77(5) . . ?
C100 O17 C18B 105(5) . . ?
C119 O18 C101 117.7(12) . . ?
C146 O19 C127 119.8(7) . . ?
C128 O20 C147 119.0(7) . . ?
C153 O21 C134 118.5(10) . . ?
C154 O22 C135 117.0(9) . . ?
C160 O23 C141 112.4(9) . . ?
C142 O24 C161 129.5(9) . . ?
Cl1 O102 O103 71.7(14) . . ?
O104 O103 O102 105.7(17) . . ?
O104 O103 Cl1 59.7(9) . . ?
O102 O103 Cl1 55.0(12) . . ?
O602 O601 Cl2 55.0(16) . . ?
O602 O603 Cl2 48.9(12) . . ?
C170 O42 Ag4 144.9(15) . . ?
C169 N13 C168 108(3) . . ?
C169 N13 C167 121(2) . . ?
C168 N13 C167 128(2) . . ?
C170 N14 C171 139(3) . . ?
C170 N14 C172 122.3(19) . . ?
C171 N14 C172 99(3) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 C441 124.5(10) . . ?
C6 C1 C441 115.5(10) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
O1 C3 C4 94(2) . . ?
O1 C3 C2 146(2) . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 O2 117.2(9) . . ?
C5 C4 O2 122.8(9) . . ?
C3 C4 O1 42.8(11) . . ?
C5 C4 O1 162.5(11) . . ?
O2 C4 O1 74.5(10) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C7 114.4 . . ?
C1 C6 C7 125.5 . . ?
C6 C7 C8 117.3(5) . . ?
C6 C7 H7A 108.0 . . ?
C8 C7 H7A 108.0 . . ?
C6 C7 H7B 108.0 . . ?
C8 C7 H7B 108.0 . . ?
H7A C7 H7B 107.2 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C7 116.5(6) . . ?
C13 C8 C7 122.6(6) . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
O3 C10 C11 109.1(7) . . ?
O3 C10 C9 130.7(7) . . ?
C11 C10 C9 120.0 . . ?
O4 C11 C10 118.8(6) . . ?
O4 C11 C12 121.1(6) . . ?
C10 C11 C12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 C14 117.9 . . ?
C8 C13 C14 122.0 . . ?
C15 C14 C13 115.0(5) . . ?
C15 C14 H14A 108.5 . . ?
C13 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C13 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C14 115.9(6) . . ?
C20 C15 C14 124.0(7) . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 O5 109.6(7) . . ?
C16 C17 O5 130.3(8) . . ?
O6 C18 C19 120.7(9) . . ?
O6 C18 C17 119.3(9) . . ?
C19 C18 C17 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 C441 120.7(11) . . ?
C15 C20 C441 119.3(11) . . ?
O2 C22 C23 108(2) . . ?
O2 C22 H22A 110.1 . . ?
C23 C22 H22A 110.1 . . ?
O2 C22 H22B 110.1 . . ?
C23 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
C24 C23 C27 120.0 . . ?
C24 C23 C22 123.3(8) . . ?
C27 C23 C22 116.0(8) . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 N1 120.0 . . ?
C25 C26 H26 120.0 . . ?
N1 C26 H26 120.0 . . ?
C27 N1 C26 120.0 . . ?
C27 N1 Ag1 107.9(5) . . ?
C26 N1 Ag1 131.1(4) . . ?
N1 C27 C23 120.0 . . ?
N1 C27 H27 120.0 . . ?
C23 C27 H27 120.0 . . ?
O3 C28 H28A 109.5 . . ?
O3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O4 C29 C30 109.9(8) . . ?
O4 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
O4 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C31 C30 C34 120.0 . . ?
C31 C30 C29 124.6(5) . . ?
C34 C30 C29 115.3(5) . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
N2 C33 C32 120.0 . . ?
N2 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 N2 C34 120.0 . . ?
C33 N2 Ag2 120.3(3) . . ?
C34 N2 Ag2 119.7(3) . . ?
N2 C34 C30 120.0 . . ?
N2 C34 H34 120.0 . . ?
C30 C34 H34 120.0 . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O6 C36 C37 107.9(12) . . ?
O6 C36 H36A 110.1 . . ?
C37 C36 H36A 110.1 . . ?
O6 C36 H36B 110.1 . . ?
C37 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
C38 C37 C41 120.0 . . ?
C38 C37 C36 128.1(9) . . ?
C41 C37 C36 111.3(9) . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
N3 C40 C39 120.0 . . ?
N3 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 N3 C41 120.0 . . ?
C40 N3 Ag3 120.4(6) . . ?
C41 N3 Ag3 119.5(6) . . ?
N3 C41 C37 120.0 . . ?
N3 C41 H41 120.0 . . ?
C37 C41 H41 120.0 . . ?
C43 C42 C47 120.0 . . ?
C43 C42 C62 118.8(5) . . ?
C47 C42 C62 120.6(5) . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 O7 129.9(8) . . ?
C45 C44 O7 109.4(8) . . ?
C44 C45 C46 120.0 . . ?
C44 C45 O8 115.5(6) . . ?
C46 C45 O8 124.4(6) . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C42 120.0 . . ?
C46 C47 C48 120.5 . . ?
C42 C47 C48 119.5 . . ?
C49 C48 C47 113.2(5) . . ?
C49 C48 H48A 108.9 . . ?
C47 C48 H48A 108.9 . . ?
C49 C48 H48B 108.9 . . ?
C47 C48 H48B 108.9 . . ?
H48A C48 H48B 107.8 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 C48 123.1(6) . . ?
C54 C49 C48 116.8(6) . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 O9 118.0(7) . . ?
C50 C51 O9 121.9(7) . . ?
C53 C52 C51 120.0 . . ?
C53 C52 O10 126.0(7) . . ?
C51 C52 O10 114.0(7) . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 C55 112.6 . . ?
C49 C54 C55 127.1 . . ?
C56 C55 C54 99.6(4) . . ?
C56 C55 H55A 111.9 . . ?
C54 C55 H55A 111.9 . . ?
C56 C55 H55B 111.9 . . ?
C54 C55 H55B 111.9 . . ?
H55A C55 H55B 109.6 . . ?
C57 C56 C61 120.0 . . ?
C57 C56 C55 113.5(5) . . ?
C61 C56 C55 126.2(5) . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 O11 110.3(6) . . ?
C57 C58 O11 129.6(6) . . ?
C60 C59 C58 120.0 . . ?
C60 C59 O12 120.8(5) . . ?
C58 C59 O12 118.9(5) . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 C56 120.0 . . ?
C60 C61 C62 119.2 . . ?
C56 C61 C62 120.8 . . ?
C61 C62 C42 119.0(4) . . ?
C61 C62 H62A 107.6 . . ?
C42 C62 H62A 107.6 . . ?
C61 C62 H62B 107.6 . . ?
C42 C62 H62B 107.6 . . ?
H62A C62 H62B 107.0 . . ?
O7 C63 H63A 109.5 . . ?
O7 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O7 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O8 C64 C65 113.9(10) . . ?
O8 C64 H64A 108.8 . . ?
C65 C64 H64A 108.8 . . ?
O8 C64 H64B 108.8 . . ?
C65 C64 H64B 108.8 . . ?
H64A C64 H64B 107.7 . . ?
C66 C65 C69 120.0 . . ?
C66 C65 C64 112.8(6) . . ?
C69 C65 C64 123.8(7) . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
N4 C68 C67 120.0 . . ?
N4 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 N4 C69 120.0 . . ?
C68 N4 Ag1 123.7(4) . . ?
C69 N4 Ag1 116.1(3) . . ?
N4 C69 C65 120.0 . . ?
N4 C69 H69 120.0 . . ?
C65 C69 H69 120.0 . . ?
O9 C70A H70A 109.5 . . ?
O9 C70A H70B 109.5 . . ?
H70A C70A H70B 109.5 . . ?
O9 C70A H70C 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
O10 C71 C72 102.3(10) . . ?
O10 C71 H71A 111.3 . . ?
C72 C71 H71A 111.3 . . ?
O10 C71 H71B 111.3 . . ?
C72 C71 H71B 111.3 . . ?
H71A C71 H71B 109.2 . . ?
C73 C72 C76 120.0 . . ?
C73 C72 C71 116.5(6) . . ?
C76 C72 C71 123.2(6) . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 N5 120.0 . . ?
C74 C75 H75 120.0 . . ?
N5 C75 H75 120.0 . . ?
C76 N5 C75 120.0 . . ?
C76 N5 Ag3 113.6(4) . . ?
C75 N5 Ag3 124.5(3) . . ?
N5 C76 C72 120.0 . . ?
N5 C76 H76 120.0 . . ?
C72 C76 H76 120.0 . . ?
O11 C77 H77A 109.5 . . ?
O11 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O11 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O12 C78 C79 101.6(9) . . ?
O12 C78 H78A 111.5 . . ?
C79 C78 H78A 111.5 . . ?
O12 C78 H78B 111.5 . . ?
C79 C78 H78B 111.5 . . ?
H78A C78 H78B 109.3 . . ?
C80 C79 C83 120.0 . . ?
C80 C79 C78 121.5(7) . . ?
C83 C79 C78 118.3(7) . . ?
C79 C80 C81 120.0 . . ?
C79 C80 H80 120.0 . . ?
C81 C80 H80 120.0 . . ?
C82 C81 C80 120.0 . . ?
C82 C81 H81 120.0 . . ?
C80 C81 H81 120.0 . . ?
C81 C82 N6 120.0 . . ?
C81 C82 H82 120.0 . . ?
N6 C82 H82 120.0 . . ?
C83 N6 C82 120.0 . . ?
C83 N6 Ag2 124.0(5) . . ?
C82 N6 Ag2 115.8(4) . . ?
N6 C83 C79 120.0 . . ?
N6 C83 H83 120.0 . . ?
C79 C83 H83 120.0 . . ?
C85 C84 C89 120.0 . . ?
C85 C84 C999 113.0(6) . . ?
C89 C84 C999 126.5(6) . . ?
C84 C85 C86 120.0 . . ?
C84 C85 H85 120.0 . . ?
C86 C85 H85 120.0 . . ?
O13 C86 C85 123.5(7) . . ?
O13 C86 C87 116.4(7) . . ?
C85 C86 C87 120.0 . . ?
O14 C87 C86 117.1(6) . . ?
O14 C87 C88 122.8(6) . . ?
C86 C87 C88 120.0 . . ?
C89 C88 C87 120.0 . . ?
C89 C88 H88 120.0 . . ?
C87 C88 H88 120.0 . . ?
C88 C89 C84 120.0 . . ?
C88 C89 C90 118.2 . . ?
C84 C89 C90 121.8 . . ?
C91 C90 C89 107.6(4) . . ?
C91 C90 H90A 110.2 . . ?
C89 C90 H90A 110.2 . . ?
C91 C90 H90B 110.2 . . ?
C89 C90 H90B 110.2 . . ?
H90A C90 H90B 108.5 . . ?
C92 C91 C96 120.0 . . ?
C92 C91 C90 114.8(6) . . ?
C96 C91 C90 125.1(6) . . ?
C93 C92 C91 120.0 . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
O15 C93 C92 120.0(8) . . ?
O15 C93 C94 120.0(8) . . ?
C92 C93 C94 120.0 . . ?
C95 C94 C93 120.0 . . ?
C95 C94 O16 122.8(8) . . ?
C93 C94 O16 117.0(8) . . ?
C94 C95 C96 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 C97 113.2 . . ?
C91 C96 C97 126.5 . . ?
C98 C97 C96 112.3(5) . . ?
C98 C97 H97A 109.1 . . ?
C96 C97 H97A 109.1 . . ?
C98 C97 H97B 109.1 . . ?
C96 C97 H97B 109.1 . . ?
H97A C97 H97B 107.9 . . ?
C99 C98 C103 120.0 . . ?
C99 C98 C97 110.8(6) . . ?
C103 C98 C97 128.9(6) . . ?
C98 C99 C100 120.0 . . ?
C98 C99 H99 120.0 . . ?
C100 C99 H99 120.0 . . ?
C99 C100 C101 120.0 . . ?
C99 C100 O17 130.1(9) . . ?
C101 C100 O17 109.6(9) . . ?
C102 C101 C100 120.0 . . ?
C102 C101 O18 120.4(7) . . ?
C100 C101 O18 119.6(7) . . ?
C101 C102 C103 120.0 . . ?
C101 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
C102 C103 C98 120.0 . . ?
C102 C103 C999 115.1(6) . . ?
C98 C103 C999 124.8(6) . . ?
O13 C104 H10A 109.5 . . ?
O13 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
O13 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
O14 C105 C106 105.8(9) . . ?
O14 C105 H10D 110.6 . . ?
C106 C105 H10D 110.6 . . ?
O14 C105 H10E 110.6 . . ?
C106 C105 H10E 110.6 . . ?
H10D C105 H10E 108.7 . . ?
C107 C106 C110 120.0 . . ?
C107 C106 C105 123.6(6) . . ?
C110 C106 C105 116.3(6) . . ?
C108 C107 C106 120.0 . . ?
C108 C107 H107 120.0 . . ?
C106 C107 H107 120.0 . . ?
C107 C108 C109 120.0 . . ?
C107 C108 H108 120.0 . . ?
C109 C108 H108 120.0 . . ?
N7 C109 C108 120.0 . . ?
N7 C109 H109 120.0 . . ?
C108 C109 H109 120.0 . . ?
C109 N7 C110 120.0 . . ?
C109 N7 Ag4 118.3(3) . . ?
C110 N7 Ag4 121.2(3) . . ?
N7 C110 C106 120.0 . . ?
N7 C110 H110 120.0 . . ?
C106 C110 H110 120.0 . . ?
O15 C111 H11A 109.5 . . ?
O15 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
O15 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
O16 C112 C113 99.8(10) . . ?
O16 C112 H11D 111.8 . . ?
C113 C112 H11D 111.8 . . ?
O16 C112 H11E 111.8 . . ?
C113 C112 H11E 111.8 . . ?
H11D C112 H11E 109.5 . . ?
C114 C113 C117 120.0 . . ?
C114 C113 C112 119.4(6) . . ?
C117 C113 C112 120.3(6) . . ?
C113 C114 C115 120.0 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 H114 120.0 . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C116 N8 120.0 . . ?
C115 C116 H116 120.0 . . ?
N8 C116 H116 120.0 . . ?
C117 N8 C116 120.0 . . ?
C117 N8 Ag6 123.8(4) . . ?
C116 N8 Ag6 116.0(3) . . ?
N8 C117 C113 120.0 . . ?
N8 C117 H117 120.0 . . ?
C113 C117 H117 120.0 . . ?
O18 C119 C120 102.6(14) . . ?
O18 C119 H11F 111.3 . . ?
C120 C119 H11F 111.3 . . ?
O18 C119 H11G 111.3 . . ?
C120 C119 H11G 111.3 . . ?
H11F C119 H11G 109.2 . . ?
C121 C120 C124 120.0 . . ?
C121 C120 C119 112.6(11) . . ?
C124 C120 C119 127.4(11) . . ?
C120 C121 C122 120.0 . . ?
C120 C121 H121 120.0 . . ?
C122 C121 H121 120.0 . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H122 120.0 . . ?
C121 C122 H122 120.0 . . ?
C122 C123 N9 120.0 . . ?
C122 C123 H123 120.0 . . ?
N9 C123 H123 120.0 . . ?
C123 N9 C124 120.0 . . ?
C123 N9 Ag5 117.6(8) . . ?
C124 N9 Ag5 120.3(8) . . ?
N9 C124 C120 120.0 . . ?
N9 C124 H124 120.0 . . ?
C120 C124 H124 120.0 . . ?
C126 C125 C130 120.0 . . ?
C126 C125 C145 112.3(5) . . ?
C130 C125 C145 127.6(5) . . ?
C125 C126 C127 120.0 . . ?
C125 C126 H126 120.0 . . ?
C127 C126 H126 120.0 . . ?
C126 C127 C128 120.0 . . ?
C126 C127 O19 123.1(6) . . ?
C128 C127 O19 116.9(6) . . ?
O20 C128 C127 119.1(5) . . ?
O20 C128 C129 120.9(5) . . ?
C127 C128 C129 120.0 . . ?
C130 C129 C128 120.0 . . ?
C130 C129 H129 120.0 . . ?
C128 C129 H129 120.0 . . ?
C129 C130 C125 120.0 . . ?
C129 C130 C131 118.9 . . ?
C125 C130 C131 120.4 . . ?
C130 C131 C132 107.4(4) . . ?
C130 C131 H13A 110.2 . . ?
C132 C131 H13A 110.2 . . ?
C130 C131 H13B 110.2 . . ?
C132 C131 H13B 110.2 . . ?
H13A C131 H13B 108.5 . . ?
C133 C132 C137 120.0 . . ?
C133 C132 C131 116.8(5) . . ?
C137 C132 C131 123.2(5) . . ?
C134 C133 C132 120.0 . . ?
C134 C133 H133 120.0 . . ?
C132 C133 H133 120.0 . . ?
C133 C134 C135 120.0 . . ?
C133 C134 O21 122.9(7) . . ?
C135 C134 O21 117.0(7) . . ?
O22 C135 C136 124.9(7) . . ?
O22 C135 C134 115.0(7) . . ?
C136 C135 C134 120.0 . . ?
C135 C136 C137 120.0 . . ?
C135 C136 H136 120.0 . . ?
C137 C136 H136 120.0 . . ?
C136 C137 C132 120.0 . . ?
C136 C137 C138 115.9 . . ?
C132 C137 C138 124.1 . . ?
C139 C138 C137 111.4(4) . . ?
C139 C138 H13C 109.3 . . ?
C137 C138 H13C 109.3 . . ?
C139 C138 H13D 109.3 . . ?
C137 C138 H13D 109.3 . . ?
H13C C138 H13D 108.0 . . ?
C140 C139 C144 120.0 . . ?
C140 C139 C138 116.2(5) . . ?
C144 C139 C138 123.8(5) . . ?
C141 C140 C139 120.0 . . ?
C141 C140 H140 120.0 . . ?
C139 C140 H140 120.0 . . ?
C142 C141 C140 120.0 . . ?
C142 C141 O23 113.9(6) . . ?
C140 C141 O23 126.0(6) . . ?
O24 C142 C141 118.5(6) . . ?
O24 C142 C143 121.5(6) . . ?
C141 C142 C143 120.0 . . ?
C144 C143 C142 120.0 . . ?
C144 C143 H143 120.0 . . ?
C142 C143 H143 120.0 . . ?
C143 C144 C139 120.0 . . ?
C143 C144 C145 111.1 . . ?
C139 C144 C145 128.8 . . ?
C144 C145 C125 106.6(3) . . ?
C144 C145 H14C 110.4 . . ?
C125 C145 H14C 110.4 . . ?
C144 C145 H14D 110.4 . . ?
C125 C145 H14D 110.4 . . ?
H14C C145 H14D 108.6 . . ?
O19 C146 H14E 109.5 . . ?
O19 C146 H14F 109.5 . . ?
H14E C146 H14F 109.5 . . ?
O19 C146 H14G 109.5 . . ?
H14E C146 H14G 109.5 . . ?
H14F C146 H14G 109.5 . . ?
O20 C147 C148 102.1(8) . . ?
O20 C147 H14H 111.3 . . ?
C148 C147 H14H 111.3 . . ?
O20 C147 H14I 111.3 . . ?
C148 C147 H14I 111.3 . . ?
H14H C147 H14I 109.2 . . ?
C149 C148 C152 120.0 . . ?
C149 C148 C147 117.0(5) . . ?
C152 C148 C147 122.6(5) . . ?
C148 C149 C150 120.0 . . ?
C148 C149 H149 120.0 . . ?
C150 C149 H149 120.0 . . ?
C149 C150 C151 120.0 . . ?
C149 C150 H150 120.0 . . ?
C151 C150 H150 120.0 . . ?
N10 C151 C150 120.0 . . ?
N10 C151 H151 120.0 . . ?
C150 C151 H151 120.0 . . ?
C151 N10 C152 120.0 . . ?
C151 N10 Ag4 120.5(3) . . ?
C152 N10 Ag4 119.0(3) . . ?
N10 C152 C148 120.0 . . ?
N10 C152 H152 120.0 . . ?
C148 C152 H152 120.0 . . ?
O21 C153 H15A 109.5 . . ?
O21 C153 H15B 109.5 . . ?
H15A C153 H15B 109.5 . . ?
O21 C153 H15C 109.5 . . ?
H15A C153 H15C 109.5 . . ?
H15B C153 H15C 109.5 . . ?
O22 C154 C155 109.6(9) . . ?
O22 C154 H15D 109.7 . . ?
C155 C154 H15D 109.7 . . ?
O22 C154 H15E 109.8 . . ?
C155 C154 H15E 109.8 . . ?
H15D C154 H15E 108.2 . . ?
C156 C155 C159 120.0 . . ?
C156 C155 C154 128.2(4) . . ?
C159 C155 C154 111.8(4) . . ?
C157 C156 C155 120.0 . . ?
C157 C156 H156 120.0 . . ?
C155 C156 H156 120.0 . . ?
C156 C157 C158 120.0 . . ?
C156 C157 H157 120.0 . . ?
C158 C157 H157 120.0 . . ?
C157 C158 N11 120.0 . . ?
C157 C158 H158 120.0 . . ?
N11 C158 H158 120.0 . . ?
C159 N11 C158 120.0 . . ?
C159 N11 Ag5 123.5(3) . . ?
C158 N11 Ag5 115.9(4) . . ?
N11 C159 C155 120.0 . . ?
N11 C159 H159 120.0 . . ?
C155 C159 H159 120.0 . . ?
O23 C160 H16A 109.5 . . ?
O23 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
O23 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C162 C161 O24 116.1(9) . . ?
C162 C161 H16D 108.3 . . ?
O24 C161 H16D 108.3 . . ?
C162 C161 H16E 108.3 . . ?
O24 C161 H16E 108.3 . . ?
H16D C161 H16E 107.4 . . ?
C161 C162 C163 120.0(7) . . ?
C161 C162 C166 119.9(7) . . ?
C163 C162 C166 120.0 . . ?
C164 C163 C162 120.0 . . ?
C164 C163 H163 120.0 . . ?
C162 C163 H163 120.0 . . ?
C165 C164 C163 120.0 . . ?
C165 C164 H164 120.0 . . ?
C163 C164 H164 120.0 . . ?
N12 C165 C164 120.0 . . ?
N12 C165 H165 120.0 . . ?
C164 C165 H165 120.0 . . ?
C165 N12 C166 120.0 . . ?
C165 N12 Ag6 117.1(4) . . ?
C166 N12 Ag6 122.9(4) . . ?
N12 C166 C162 120.0 . . ?
N12 C166 H166 120.0 . . ?
C162 C166 H166 120.0 . . ?
O41 C167 N13 115(2) . . ?
O41 C167 H167 122.7 . . ?
N13 C167 H167 122.7 . . ?
N13 C168 H16F 109.5 . . ?
N13 C168 H16G 109.5 . . ?
H16F C168 H16G 109.5 . . ?
N13 C168 H16H 109.5 . . ?
H16F C168 H16H 109.5 . . ?
H16G C168 H16H 109.5 . . ?
N14 C170 O42 121(2) . . ?
N14 C170 H170 119.6 . . ?
O42 C170 H170 119.6 . . ?
N14 C171 H17A 109.5 . . ?
N14 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
N14 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
N14 C172 H17D 109.5 . . ?
N14 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
N14 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C20 C441 C1 115.8(12) . . ?
C20 C441 H44A 108.3 . . ?
C1 C441 H44A 108.3 . . ?
C20 C441 H44B 108.3 . . ?
C1 C441 H44B 108.3 . . ?
H44A C441 H44B 107.4 . . ?
C103 C999 C84 117.8(8) . . ?
C103 C999 H99A 107.9 . . ?
C84 C999 H99A 107.9 . . ?
C103 C999 H99B 107.9 . . ?
C84 C999 H99B 107.9 . . ?
H99A C999 H99B 107.2 . . ?
O70 Cl6 O44 108.2(13) . . ?
O70 Cl6 O45 88.9(17) . . ?
O44 Cl6 O45 109.8(14) . . ?
O70 Cl6 O172 134.5(19) . . ?
O44 Cl6 O172 117.3(16) . . ?
O45 Cl6 O172 75.7(17) . . ?
O701 Cl7 O702 119.1(18) . . ?
O701 Cl7 O703 121.0(19) . . ?
O702 Cl7 O703 35.6(14) . . ?
O701 Cl7 O704 100.3(16) . . ?
O702 Cl7 O704 129.2(17) . . ?
O703 Cl7 O704 138.0(17) . . ?
O701 Cl7 O705 78(2) . . ?
O702 Cl7 O705 87.1(19) . . ?
O703 Cl7 O705 56.8(18) . . ?
O704 Cl7 O705 134.6(17) . . ?
O505 Cl5 O503 74(2) . . ?
O505 Cl5 O501 95(3) . . ?
O503 Cl5 O501 104.7(19) . . ?
O505 Cl5 O502 133(3) . . ?
O503 Cl5 O502 139(2) . . ?
O501 Cl5 O502 101.6(16) . . ?
O505 Cl5 O504 113(3) . . ?
O503 Cl5 O504 40.2(17) . . ?
O501 Cl5 O504 111(2) . . ?
O502 Cl5 O504 101(2) . . ?
C174 N15 C173 153(2) . . ?
C174 N15 C175 114(2) . . ?
C173 N15 C175 92.5(18) . . ?
N13 C169 H16I 109.5 . . ?
N13 C169 H16J 109.5 . . ?
H16I C169 H16J 109.5 . . ?
N13 C169 H16K 109.5 . . ?
H16I C169 H16K 109.5 . . ?
H16J C169 H16K 109.5 . . ?
N15 C173 H17G 109.5 . . ?
N15 C173 H17H 109.5 . . ?
H17G C173 H17H 109.5 . . ?
N15 C173 H17I 109.5 . . ?
H17G C173 H17I 109.5 . . ?
H17H C173 H17I 109.5 . . ?
O43 C174 N15 158(3) . . ?
O43 C174 H174 101.0 . . ?
N15 C174 H174 101.0 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N15 C175 H17J 109.5 . . ?
N15 C175 H17K 109.5 . . ?
H17J C175 H17K 109.5 . . ?
N15 C175 H17L 109.5 . . ?
H17J C175 H17L 109.5 . . ?
H17K C175 H17L 109.5 . . ?
Cl6 O45 O172 55.4(18) . . ?
Cl5 O501 O505 37.3(15) . . ?
O504 O503 Cl5 82(3) . . ?
O504 O503 O505 125(4) . . ?
Cl5 O503 O505 45.4(18) . . ?
Cl6 O172 O45 48.9(16) . . ?
O103 O104 Cl1 69.6(11) . . ?
O703 O702 Cl7 76(3) . . ?
O601 O602 Cl2 80(2) . . ?
O601 O602 O603 154(3) . . ?
Cl2 O602 O603 78.1(18) . . ?
O503 O504 Cl5 58(3) . . ?
O702 O703 Cl7 69(3) . . ?
O702 O703 O705 125(4) . . ?
Cl7 O703 O705 69(2) . . ?
Cl5 O505 O503 60(2) . . ?
Cl5 O505 O501 47(2) . . ?
O503 O505 O501 79(3) . . ?
O703 O705 Cl7 54.1(17) . . ?
O9 C70B H70D 109.5 . . ?
O9 C70B H70E 109.5 . . ?
H70D C70B H70E 109.5 . . ?
O9 C70B H70F 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
O17 C18A H18A 109.5 . . ?
O17 C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
O17 C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
O17 C18B H18D 109.5 . . ?
O17 C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
O17 C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
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 N4 2.135(8) . ?
Ag1 N1 2.311(10) . ?
Ag2 N6 2.107(6) . ?
Ag2 N2 2.140(7) . ?
Ag3 N5 2.131(9) . ?
Ag3 N3 2.189(8) . ?
Ag4 N10 2.154(6) . ?
Ag4 N7 2.200(6) . ?
Ag4 O42 2.580(13) . ?
Ag5 N11 2.132(7) . ?
Ag5 N9 2.171(10) . ?
Ag6 N12 2.134(7) . ?
Ag6 N8 2.151(7) . ?
Cl1 O102 1.38(2) . ?
Cl1 O105 1.395(14) . ?
Cl1 O106 1.435(18) . ?
Cl1 O104 1.475(16) . ?
Cl1 O103 1.601(17) . ?
Cl2 O602 1.27(2) . ?
Cl2 O605 1.40(3) . ?
Cl2 O604 1.429(10) . ?
Cl2 O601 1.52(2) . ?
Cl2 O603 1.65(3) . ?
Cl3 O304 1.397(16) . ?
Cl3 O302 1.430(14) . ?
Cl3 O303 1.453(18) . ?
Cl3 O301 1.47(2) . ?
Cl4 O404 1.313(16) . ?
Cl4 O401 1.303(17) . ?
Cl4 O403 1.350(18) . ?
Cl4 O402 1.430(14) . ?
O1 C3 1.37(2) . ?
O1 C21 1.69(6) . ?
O1 C4 2.01(5) . ?
O2 C22 1.14(3) . ?
O2 C4 1.427(17) . ?
O3 C10 1.406(13) . ?
O3 C28 1.569(14) . ?
O4 C11 1.354(11) . ?
O4 C29 1.400(12) . ?
O5 C17 1.398(11) . ?
O5 C35 1.569(13) . ?
O6 C18 1.312(13) . ?
O6 C36 1.551(15) . ?
O7 C44 1.443(15) . ?
O7 C63 1.507(15) . ?
O8 C64 1.276(12) . ?
O8 C45 1.443(12) . ?
O9 C51 1.469(12) . ?
O9 C70B 1.49(3) . ?
O9 C70A 1.775(16) . ?
O10 C71 1.283(13) . ?
O10 C52 1.427(12) . ?
O11 C58 1.440(10) . ?
O11 C77 1.508(12) . ?
O12 C59 1.432(9) . ?
O12 C78 1.514(11) . ?
O13 C86 1.278(11) . ?
O13 C104 1.505(14) . ?
O14 C87 1.383(11) . ?
O14 C105 1.424(14) . ?
O15 C93 1.367(11) . ?
O15 C111 1.375(15) . ?
O16 C94 1.426(13) . ?
O16 C112 1.525(17) . ?
O17 C18A 1.19(5) . ?
O17 C100 1.440(13) . ?
O17 C18B 2.22(12) . ?
O18 C119 1.361(16) . ?
O18 C101 1.432(12) . ?
O19 C146 1.393(12) . ?
O19 C127 1.453(10) . ?
O20 C128 1.396(9) . ?
O20 C147 1.482(11) . ?
O21 C153 1.312(11) . ?
O21 C134 1.404(10) . ?
O22 C154 1.353(11) . ?
O22 C135 1.371(11) . ?
O23 C160 1.388(12) . ?
O23 C141 1.432(9) . ?
O24 C142 1.346(11) . ?
O24 C161 1.477(12) . ?
O102 O103 1.35(2) . ?
O103 O104 1.322(18) . ?
O601 O602 1.10(2) . ?
O603 O602 1.34(3) . ?
O41 C167 1.386(18) . ?
O42 C170 1.31(2) . ?
N13 C169 1.34(2) . ?
N13 C168 1.28(3) . ?
N13 C167 1.40(2) . ?
N14 C170 1.21(2) . ?
N14 C171 1.39(3) . ?
N14 C172 1.68(3) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C441 1.58(2) . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.4410 . ?
C7 C8 1.583(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C14 1.6529 . ?
C14 C15 1.449(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 C441 1.565(18) . ?
C22 C23 1.624(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.3900 . ?
C23 C27 1.3900 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 N1 1.3900 . ?
C26 H26 0.9500 . ?
N1 C27 1.3900 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.494(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.3900 . ?
C30 C34 1.3900 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 N2 1.3900 . ?
C33 H33 0.9500 . ?
N2 C34 1.3900 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.511(17) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.3900 . ?
C37 C41 1.3900 . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 N3 1.3900 . ?
C40 H40 0.9500 . ?
N3 C41 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C42 C62 1.497(9) . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C46 H46 0.9500 . ?
C47 C48 1.5728 . ?
C48 C49 1.530(11) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 C55 1.6820 . ?
C55 C56 1.661(11) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.3900 . ?
C56 C61 1.3900 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C60 C61 1.3900 . ?
C60 H60 0.9500 . ?
C61 C62 1.4654 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.477(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.3900 . ?
C65 C69 1.3900 . ?
C66 C67 1.3900 . ?
C66 H66 0.9500 . ?
C67 C68 1.3900 . ?
C67 H67 0.9500 . ?
C68 N4 1.3900 . ?
C68 H68 0.9500 . ?
N4 C69 1.3900 . ?
C69 H69 0.9500 . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
C71 C72 1.495(13) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.3900 . ?
C72 C76 1.3900 . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 N5 1.3900 . ?
C75 H75 0.9500 . ?
N5 C76 1.3900 . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.534(13) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.3900 . ?
C79 C83 1.3900 . ?
C80 C81 1.3900 . ?
C80 H80 0.9500 . ?
C81 C82 1.3900 . ?
C81 H81 0.9500 . ?
C82 N6 1.3900 . ?
C82 H82 0.9500 . ?
N6 C83 1.3900 . ?
C83 H83 0.9500 . ?
C84 C85 1.3900 . ?
C84 C89 1.3900 . ?
C84 C999 1.578(12) . ?
C85 C86 1.3900 . ?
C85 H85 0.9500 . ?
C86 C87 1.3900 . ?
C87 C88 1.3900 . ?
C88 C89 1.3900 . ?
C88 H88 0.9500 . ?
C89 C90 1.6261 . ?
C90 C91 1.558(12) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C92 C93 1.3900 . ?
C92 H92 0.9500 . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
C95 C96 1.3900 . ?
C95 H95 0.9500 . ?
C96 C97 1.5599 . ?
C97 C98 1.547(12) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.3900 . ?
C98 C103 1.3900 . ?
C99 C100 1.3900 . ?
C99 H99 0.9500 . ?
C100 C101 1.3900 . ?
C101 C102 1.3900 . ?
C102 C103 1.3900 . ?
C102 H102 0.9500 . ?
C103 C999 1.428(13) . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 C106 1.468(9) . ?
C105 H10D 0.9900 . ?
C105 H10E 0.9900 . ?
C106 C107 1.3900 . ?
C106 C110 1.3900 . ?
C107 C108 1.3900 . ?
C107 H107 0.9500 . ?
C108 C109 1.3900 . ?
C108 H108 0.9500 . ?
C109 N7 1.3900 . ?
C109 H109 0.9500 . ?
N7 C110 1.3900 . ?
C110 H110 0.9500 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 C113 1.529(15) . ?
C112 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C113 C114 1.3900 . ?
C113 C117 1.3900 . ?
C114 C115 1.3900 . ?
C114 H114 0.9500 . ?
C115 C116 1.3900 . ?
C115 H115 0.9500 . ?
C116 N8 1.3900 . ?
C116 H116 0.9500 . ?
N8 C117 1.3900 . ?
C117 H117 0.9500 . ?
C119 C120 1.516(19) . ?
C119 H11F 0.9900 . ?
C119 H11G 0.9900 . ?
C120 C121 1.3900 . ?
C120 C124 1.3900 . ?
C121 C122 1.3900 . ?
C121 H121 0.9500 . ?
C122 C123 1.3900 . ?
C122 H122 0.9500 . ?
C123 N9 1.3900 . ?
C123 H123 0.9500 . ?
N9 C124 1.3900 . ?
C124 H124 0.9500 . ?
C125 C126 1.3900 . ?
C125 C130 1.3900 . ?
C125 C145 1.602(8) . ?
C126 C127 1.3900 . ?
C126 H126 0.9500 . ?
C127 C128 1.3900 . ?
C128 C129 1.3900 . ?
C129 C130 1.3900 . ?
C129 H129 0.9500 . ?
C130 C131 1.5436 . ?
C131 C132 1.600(11) . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C132 C133 1.3900 . ?
C132 C137 1.3900 . ?
C133 C134 1.3900 . ?
C133 H133 0.9500 . ?
C134 C135 1.3900 . ?
C135 C136 1.3900 . ?
C136 C137 1.3900 . ?
C136 H136 0.9500 . ?
C137 C138 1.5346 . ?
C138 C139 1.500(10) . ?
C138 H13C 0.9900 . ?
C138 H13D 0.9900 . ?
C139 C140 1.3900 . ?
C139 C144 1.3900 . ?
C140 C141 1.3900 . ?
C140 H140 0.9500 . ?
C141 C142 1.3900 . ?
C142 C143 1.3900 . ?
C143 C144 1.3900 . ?
C143 H143 0.9500 . ?
C144 C145 1.5896 . ?
C145 H14C 0.9900 . ?
C145 H14D 0.9900 . ?
C146 H14E 0.9800 . ?
C146 H14F 0.9800 . ?
C146 H14G 0.9800 . ?
C147 C148 1.501(9) . ?
C147 H14H 0.9900 . ?
C147 H14I 0.9900 . ?
C148 C149 1.3900 . ?
C148 C152 1.3900 . ?
C149 C150 1.3900 . ?
C149 H149 0.9500 . ?
C150 C151 1.3900 . ?
C150 H150 0.9500 . ?
C151 N10 1.3900 . ?
C151 H151 0.9500 . ?
N10 C152 1.3900 . ?
C152 H152 0.9500 . ?
C153 H15A 0.9800 . ?
C153 H15B 0.9800 . ?
C153 H15C 0.9800 . ?
C154 C155 1.506(12) . ?
C154 H15D 0.9900 . ?
C154 H15E 0.9900 . ?
C155 C156 1.3900 . ?
C155 C159 1.3900 . ?
C156 C157 1.3900 . ?
C156 H156 0.9500 . ?
C157 C158 1.3900 . ?
C157 H157 0.9500 . ?
C158 N11 1.3900 . ?
C158 H158 0.9500 . ?
N11 C159 1.3900 . ?
C159 H159 0.9500 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 C162 1.368(12) . ?
C161 H16D 0.9900 . ?
C161 H16E 0.9900 . ?
C162 C163 1.3900 . ?
C162 C166 1.3900 . ?
C163 C164 1.3900 . ?
C163 H163 0.9500 . ?
C164 C165 1.3900 . ?
C164 H164 0.9500 . ?
C165 N12 1.3900 . ?
C165 H165 0.9500 . ?
N12 C166 1.3900 . ?
C166 H166 0.9500 . ?
C167 H167 0.9500 . ?
C168 H16F 0.9800 . ?
C168 H16G 0.9800 . ?
C168 H16H 0.9800 . ?
C170 H170 0.9500 . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C441 H44A 0.9900 . ?
C441 H44B 0.9900 . ?
C999 H99A 0.9900 . ?
C999 H99B 0.9900 . ?
Cl6 O70 1.35(3) . ?
Cl6 O44 1.452(11) . ?
Cl6 O45 1.45(3) . ?
Cl6 O172 1.59(4) . ?
Cl7 O701 1.39(3) . ?
Cl7 O702 1.52(3) . ?
Cl7 O703 1.58(3) . ?
Cl7 O704 1.83(3) . ?
Cl7 O705 1.82(4) . ?
Cl5 O505 1.05(4) . ?
Cl5 O503 1.29(3) . ?
Cl5 O501 1.28(3) . ?
Cl5 O502 1.33(2) . ?
Cl5 O504 1.51(4) . ?
N15 C174 1.14(3) . ?
N15 C173 1.37(3) . ?
N15 C175 1.61(3) . ?
C169 H16I 0.9800 . ?
C169 H16J 0.9800 . ?
C169 H16K 0.9800 . ?
O43 C174 1.15(3) . ?
C173 H17G 0.9800 . ?
C173 H17H 0.9800 . ?
C173 H17I 0.9800 . ?
C174 H174 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C175 H17J 0.9800 . ?
C175 H17K 0.9800 . ?
C175 H17L 0.9800 . ?
O45 O172 1.87(4) . ?
O501 O505 1.73(5) . ?
O503 O504 0.98(4) . ?
O503 O505 1.43(4) . ?
O702 O703 0.95(4) . ?
O703 O705 1.63(5) . ?
C70B H70D 0.9800 . ?
C70B H70E 0.9800 . ?
C70B H70F 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.057 0.797 0.088 9101 1298 ' '
