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#$Date: 2024-03-04 02:12:12 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290038 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/27/7132786.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_7132786
loop_
_publ_author_name
'Bajpayee, Nikhil'
'Pophali, Salil'
'Vijayakanth, Thangavel'
'Nandi, Shyamapada'
'Desai, Aamod V.'
'Kumar, Vinod'
'Jain, Rahul'
'Bera, Santu'
'Shimon, Linda J. W.'
'Misra, Rajkumar'
_publ_section_title
;
 Metal-driven folding and assembly of a minimal β-sheet into a
 3D-porous honeycomb framework.
;
_journal_issue                   19
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2621
_journal_page_last               2624
_journal_paper_doi               10.1039/d3cc05185d
_journal_volume                  60
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C210 H228 Ag3 N36 O24, B F4, 24[C2H6O], 24[H2O]'
_chemical_formula_sum            'C210 H228 Ag3 B F4 N36 O24'
_chemical_formula_weight         4050.69
_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-01-05 deposited with the CCDC.	2024-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   38.1751(4)
_cell_length_b                   38.1751(4)
_cell_length_c                   37.5163(6)
_cell_measurement_reflns_used    69011
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      67.2440
_cell_measurement_theta_min      3.4660
_cell_volume                     47349.0(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            142560
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        58.933
_diffrn_reflns_theta_max         58.933
_diffrn_reflns_theta_min         3.534
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    1.890
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.74a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.852
_exptl_crystal_description       'irregular, piece of prism'
_exptl_crystal_F_000             12684
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Flack x determined using 5853 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.079(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         15118
_refine_ls_number_restraints     714
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1196P)²+23.6844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1778
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                13757
_reflns_number_total             15118
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05185d2.cif
_cod_data_source_block           raj1b.redo2
_cod_original_cell_volume        47349.0(12)
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               7132786
_shelx_shelxl_version_number     2016/4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.848
_shelx_estimated_absorpt_t_min   0.714
_oxdiff_exptl_absorpt_empirical_full_min 0.812
_oxdiff_exptl_absorpt_empirical_full_max 1.255
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C53) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C54) \\sim Ueq: with sigma of
0.003 and sigma for terminal atoms of 0.006
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Ternary CH refined with riding coordinates:
 C7(H7), C16(H16), C18(H18), C22(H22), C42(H42), C50(H50), C52(H52), C56(H56)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C17(H17A,H17B), C23(H23A,H23B), C43(H43A,H43B), C51(H51A,H51B),
 C57(H57A,H57B)
4.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), N4(H4), N5(H5), N8(H8), N9(H9), N10(H10), N11(H11), C67(H67),
 C66(H66), C69(H69), C68(H68), C5(H5A), C1(H1), C2(H2A), C3(H3A), C14(H14),
 C13(H13), C12(H12), C11(H11A), C10(H10A), C25(H25), C26(H26), C27(H27),
 C28(H28), C29(H29), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38),
  C39(H39), C40(H40), C70(H70), C48(H48), C47(H47), C46(H46), C45(H45),
 C63(H63), C62(H62), C61(H61), C60(H60), C59(H59)
4.d Fitted hexagon refined as free rotating group:
 N12(C67,C66,C65,C69,C68), C4(C5,N1,C1,C2,C3), C9(C14,C13,C12,C11,C10),
 C24(C25,C26,C27,C28,C29), C44(C70,C48,C47,C46,C45), C58(C63,C62,C61,C60,C59)
4.e Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated using Olex2 version of Squeeze
and 5460 electrons were 
found in a volume of 22028Å³ in 1 void per unit cell. 
This is consistent with the presence of 
24[C2H6O], 24[H2O] per Asymmetric Unit 
which account for 5184 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag 0.53988(2) 0.23033(2) 0.61394(2) 0.1114(2) Uani 1 1 d . . . . .
F1 F 0.62687(11) 0.31124(12) 0.64174(12) 0.1025(11) Uani 1 1 d . . . . .
F2 F 0.666667 0.333333 0.5923(2) 0.1103(19) Uani 1 3 d S T P . .
O1 O 0.5219(3) 0.6365(2) 0.5580(3) 0.192(4) Uani 1 1 d . . . . .
O2 O 0.4956(2) 0.54013(18) 0.52277(16) 0.123(2) Uani 1 1 d . . . . .
O3 O 0.49442(12) 0.44160(13) 0.59463(11) 0.0804(9) Uani 1 1 d . . . . .
O4 O 0.56625(15) 0.41091(18) 0.52718(15) 0.1161(18) Uani 1 1 d . . . . .
O5 O 0.8529(3) 0.0906(3) 0.56263(16) 0.176(3) Uani 1 1 d . . . . .
O6 O 0.75500(16) 0.05214(16) 0.63447(11) 0.0960(13) Uani 1 1 d . . . . .
O7 O 0.66817(14) 0.09637(12) 0.58388(9) 0.0785(9) Uani 1 1 d . . . . .
O8 O 0.67427(14) 0.15799(13) 0.66592(12) 0.0894(11) Uani 1 1 d . . . . .
N2 N 0.4822(3) 0.6198(2) 0.5093(3) 0.136(2) Uani 1 1 d . . . . .
H2 H 0.458781 0.600276 0.501527 0.163 Uiso 1 1 calc R U . . .
N3 N 0.4793(3) 0.5560(2) 0.5779(2) 0.129(2) Uani 1 1 d . . . . .
H3 H 0.479210 0.553272 0.601228 0.154 Uiso 1 1 calc R U . . .
N4 N 0.5159(2) 0.48796(18) 0.54914(15) 0.0953(14) Uani 1 1 d . . . . .
H4 H 0.522424 0.492995 0.526467 0.114 Uiso 1 1 calc R U . . .
N5 N 0.50446(15) 0.38880(14) 0.55083(13) 0.0735(10) Uani 1 1 d . . . . .
H5 H 0.486087 0.371825 0.565839 0.088 Uiso 1 1 calc R U . . .
N6 N 0.54133(18) 0.28405(18) 0.58756(17) 0.0952(14) Uani 1 1 d . . . . .
N7 N 0.9466(2) 0.1215(2) 0.6745(2) 0.129(2) Uani 1 1 d . . . . .
N8 N 0.85641(19) 0.07171(19) 0.61665(14) 0.0934(13) Uani 1 1 d . . . . .
H8 H 0.842900 0.051458 0.631480 0.112 Uiso 1 1 calc R U . . .
N9 N 0.7709(2) 0.0515(2) 0.57692(14) 0.0948(15) Uani 1 1 d . . . . .
H9 H 0.767105 0.056334 0.554723 0.114 Uiso 1 1 calc R U . . .
N10 N 0.70822(17) 0.08406(16) 0.62235(11) 0.0787(12) Uani 1 1 d . . . . .
H10 H 0.713075 0.079648 0.644338 0.094 Uiso 1 1 calc R U . . .
N11 N 0.62580(16) 0.10064(14) 0.64143(12) 0.0737(10) Uani 1 1 d . . . . .
H11 H 0.601990 0.088176 0.630967 0.088 Uiso 1 1 calc R U . . .
N12 N 0.57441(11) 0.20001(10) 0.63146(12) 0.0916(13) Uani 1 1 d G . . . .
C67 C 0.55608(9) 0.15874(10) 0.62476(12) 0.0943(18) Uani 1 1 d G . . . .
H67 H 0.529496 0.144647 0.615183 0.113 Uiso 1 1 calc R U . . .
C66 C 0.57666(10) 0.13810(8) 0.63206(12) 0.0798(13) Uani 1 1 d G . . . .
H66 H 0.564135 0.109898 0.627484 0.096 Uiso 1 1 calc R U . . .
C65 C 0.61556(10) 0.15872(9) 0.64607(11) 0.0755(12) Uani 1 1 d G . . . .
C69 C 0.63388(9) 0.19999(10) 0.65277(11) 0.0787(13) Uani 1 1 d G . . . .
H69 H 0.660468 0.214082 0.662346 0.094 Uiso 1 1 calc R U . . .
C68 C 0.61331(11) 0.22063(8) 0.64547(12) 0.0917(16) Uani 1 1 d G . . . .
H68 H 0.625830 0.248832 0.650045 0.110 Uiso 1 1 calc R U . . .
C4 C 0.5043(2) 0.65215(16) 0.48648(17) 0.138(3) Uani 1 1 d G . . . .
C5 C 0.48350(14) 0.65201(15) 0.45602(17) 0.131(3) Uani 1 1 d G . . . .
H5A H 0.455937 0.631837 0.453008 0.158 Uiso 1 1 calc R U . . .
N1 N 0.50301(18) 0.68140(16) 0.42998(16) 0.136(2) Uani 1 1 d G . . . .
C1 C 0.54333(18) 0.71092(18) 0.4344(2) 0.193(6) Uani 1 1 d G . . . .
H1 H 0.556667 0.731004 0.416599 0.232 Uiso 1 1 calc R U . . .
C2 C 0.56414(18) 0.7111(2) 0.4648(3) 0.253(8) Uani 1 1 d G . . . .
H2A H 0.591696 0.731231 0.467863 0.303 Uiso 1 1 calc R U . . .
C3 C 0.5446(2) 0.6817(2) 0.4909(2) 0.238(8) Uani 1 1 d G . . . .
H3A H 0.558846 0.681761 0.511700 0.286 Uiso 1 1 calc R U . . .
C6 C 0.4942(4) 0.6157(3) 0.5441(4) 0.155(3) Uani 1 1 d . . . . .
C7 C 0.4616(4) 0.5754(3) 0.5615(3) 0.140(2) Uani 1 1 d . . . . .
H7 H 0.442401 0.557409 0.542738 0.168 Uiso 1 1 calc R U . . .
C8 C 0.4342(5) 0.5811(5) 0.5966(4) 0.180(4) Uani 1 1 d . . . . .
H8A H 0.414600 0.554475 0.606902 0.215 Uiso 1 1 calc R U . . .
H8B H 0.452572 0.598501 0.615643 0.215 Uiso 1 1 calc R U . . .
C9 C 0.4109(4) 0.6022(4) 0.5778(3) 0.197(6) Uani 1 1 d G . . . .
C14 C 0.4267(5) 0.6438(4) 0.5791(6) 0.43(2) Uani 1 1 d G . . . .
H14 H 0.449776 0.660208 0.593289 0.517 Uiso 1 1 calc R U . . .
C13 C 0.4086(7) 0.6615(4) 0.5595(7) 0.44(3) Uani 1 1 d G . . . .
H13 H 0.419393 0.689897 0.560309 0.525 Uiso 1 1 calc R U . . .
C12 C 0.3748(7) 0.6375(6) 0.5386(6) 0.42(3) Uani 1 1 d G . . . .
H12 H 0.362491 0.649534 0.525251 0.509 Uiso 1 1 calc R U . . .
C11 C 0.3591(4) 0.5959(6) 0.5374(4) 0.253(9) Uani 1 1 d G . . . .
H11A H 0.335973 0.579479 0.523174 0.303 Uiso 1 1 calc R U . . .
C10 C 0.3771(4) 0.5782(3) 0.5570(3) 0.212(6) Uani 1 1 d G . . . .
H10A H 0.366355 0.549789 0.556155 0.255 Uiso 1 1 calc R U . . .
C15 C 0.4973(3) 0.5409(3) 0.5549(3) 0.121(2) Uani 1 1 d . . . . .
C16 C 0.5189(3) 0.5205(2) 0.5733(2) 0.1081(19) Uani 1 1 d . . . . .
H16 H 0.507517 0.509925 0.597474 0.130 Uiso 1 1 calc R U . . .
C17 C 0.5657(3) 0.5522(3) 0.5747(3) 0.145(4) Uani 1 1 d . . . . .
H17A H 0.569506 0.578080 0.584206 0.175 Uiso 1 1 calc R U . . .
H17B H 0.576518 0.557317 0.550060 0.175 Uiso 1 1 calc R U . . .
C18 C 0.5917(4) 0.5382(4) 0.5986(4) 0.169(4) Uani 1 1 d . . . . .
H18 H 0.586736 0.512257 0.587750 0.202 Uiso 1 1 calc R U . . .
C19 C 0.6347(5) 0.5649(5) 0.5963(5) 0.203(6) Uani 1 1 d . . . . .
H19A H 0.642824 0.569519 0.571134 0.305 Uiso 1 1 calc R U . . .
H19B H 0.648652 0.552602 0.608363 0.305 Uiso 1 1 calc R U . . .
H19C H 0.641982 0.590782 0.607634 0.305 Uiso 1 1 calc R U . . .
C20 C 0.5752(4) 0.5273(4) 0.6356(3) 0.163(4) Uani 1 1 d . . . . .
H20A H 0.593812 0.547991 0.652263 0.244 Uiso 1 1 calc R U . . .
H20B H 0.572141 0.501048 0.642017 0.244 Uiso 1 1 calc R U . . .
H20C H 0.548762 0.525685 0.636658 0.244 Uiso 1 1 calc R U . . .
C21 C 0.50296(19) 0.4503(2) 0.56286(17) 0.0795(12) Uani 1 1 d . . . . .
C22 C 0.49944(19) 0.42080(19) 0.53488(15) 0.0751(11) Uani 1 1 d . . . . .
H22 H 0.520557 0.435088 0.516174 0.090 Uiso 1 1 calc R U . . .
C23 C 0.4558(2) 0.4003(2) 0.51724(17) 0.0847(14) Uani 1 1 d . . . . .
H23A H 0.435376 0.383935 0.535534 0.102 Uiso 1 1 calc R U . . .
H23B H 0.450222 0.421757 0.509307 0.102 Uiso 1 1 calc R U . . .
C24 C 0.4510(2) 0.3739(2) 0.48631(13) 0.115(2) Uani 1 1 d G . . . .
C25 C 0.4325(3) 0.3325(2) 0.49251(16) 0.153(3) Uani 1 1 d G . . . .
H25 H 0.421380 0.321852 0.515271 0.184 Uiso 1 1 calc R U . . .
C26 C 0.4304(3) 0.3067(2) 0.4654(2) 0.177(5) Uani 1 1 d G . . . .
H26 H 0.417761 0.278386 0.469626 0.212 Uiso 1 1 calc R U . . .
C27 C 0.4467(3) 0.3222(3) 0.4321(2) 0.192(5) Uani 1 1 d G . . . .
H27 H 0.445228 0.304568 0.413555 0.230 Uiso 1 1 calc R U . . .
C28 C 0.4652(4) 0.3636(3) 0.42589(14) 0.292(13) Uani 1 1 d G . . . .
H28 H 0.476314 0.374217 0.403127 0.350 Uiso 1 1 calc R U . . .
C29 C 0.4673(3) 0.3894(2) 0.45300(15) 0.190(5) Uani 1 1 d G . . . .
H29 H 0.479933 0.417684 0.448771 0.228 Uiso 1 1 calc R U . . .
C30 C 0.53614(18) 0.3847(2) 0.54321(17) 0.0843(14) Uani 1 1 d . . . . .
C31 C 0.53624(18) 0.3482(2) 0.55962(15) 0.0757(12) Uani 1 1 d . . . . .
C32 C 0.5733(2) 0.3491(2) 0.5610(2) 0.0928(16) Uani 1 1 d . . . . .
H32 H 0.597268 0.371287 0.551772 0.111 Uiso 1 1 calc R U . . .
C33 C 0.5736(2) 0.3164(2) 0.57635(17) 0.0834(13) Uani 1 1 d . . . . .
H33 H 0.598909 0.317530 0.578902 0.100 Uiso 1 1 calc R U . . .
C34 C 0.5059(2) 0.2837(2) 0.58416(16) 0.0840(14) Uani 1 1 d . . . . .
H34 H 0.482009 0.260094 0.591848 0.101 Uiso 1 1 calc R U . . .
C35 C 0.50178(19) 0.31441(19) 0.57058(16) 0.0781(12) Uani 1 1 d . . . . .
H35 H 0.476063 0.312501 0.568784 0.094 Uiso 1 1 calc R U . . .
C36 C 0.9102(2) 0.0951(2) 0.6590(2) 0.108(2) Uani 1 1 d . . . . .
H36 H 0.894484 0.069678 0.670369 0.130 Uiso 1 1 calc R U . . .
C37 C 0.8942(3) 0.1020(3) 0.6284(3) 0.113(2) Uani 1 1 d . . . . .
C38 C 0.9181(4) 0.1383(4) 0.6118(4) 0.192(7) Uani 1 1 d . . . . .
H38 H 0.908550 0.144824 0.590894 0.230 Uiso 1 1 calc R U . . .
C39 C 0.9556(5) 0.1654(6) 0.6249(6) 0.263(12) Uani 1 1 d . . . . .
H39 H 0.973495 0.189279 0.612235 0.315 Uiso 1 1 calc R U . . .
C40 C 0.9662(4) 0.1563(3) 0.6574(4) 0.176(6) Uani 1 1 d . . . . .
H40 H 0.989829 0.177145 0.668437 0.211 Uiso 1 1 calc R U . . .
C41 C 0.8385(3) 0.0696(3) 0.58641(19) 0.114(2) Uani 1 1 d . . . . .
C42 C 0.7961(3) 0.0338(3) 0.58394(17) 0.0981(15) Uani 1 1 d . . . . .
H42 H 0.788166 0.018808 0.607093 0.118 Uiso 1 1 calc R U . . .
C43 C 0.7902(5) 0.0041(5) 0.5526(2) 0.167(4) Uani 1 1 d . . . . .
H43A H 0.761117 -0.013658 0.547375 0.201 Uiso 1 1 calc R U . . .
H43B H 0.803924 0.019439 0.530821 0.201 Uiso 1 1 calc R U . . .
C44 C 0.8094(4) -0.0215(4) 0.5655(3) 0.224(5) Uani 1 1 d G . . . .
C70 C 0.7892(4) -0.0547(4) 0.5879(3) 0.247(6) Uani 1 1 d G . . . .
H70 H 0.762773 -0.062430 0.596150 0.297 Uiso 1 1 calc R U . . .
C48 C 0.8076(5) -0.0766(4) 0.5983(4) 0.301(9) Uani 1 1 d G . . . .
H48 H 0.793809 -0.099255 0.613626 0.361 Uiso 1 1 calc R U . . .
C47 C 0.8463(5) -0.0652(5) 0.5863(4) 0.375(16) Uani 1 1 d G . . . .
H47 H 0.858920 -0.080168 0.593367 0.449 Uiso 1 1 calc R U . . .
C46 C 0.8666(4) -0.0320(5) 0.5639(4) 0.289(9) Uani 1 1 d G . . . .
H46 H 0.892994 -0.024255 0.555633 0.347 Uiso 1 1 calc R U . . .
C45 C 0.8481(5) -0.0101(4) 0.5535(3) 0.292(8) Uani 1 1 d G . . . .
H45 H 0.861958 0.012571 0.538158 0.350 Uiso 1 1 calc R U . . .
C49 C 0.7530(2) 0.0610(2) 0.60355(16) 0.0872(16) Uani 1 1 d . . . . .
C50 C 0.7355(3) 0.0873(2) 0.59311(18) 0.0957(16) Uani 1 1 d . . . . .
H50 H 0.718579 0.075181 0.571332 0.115 Uiso 1 1 calc R U . . .
C51 C 0.7665(3) 0.1325(3) 0.5847(3) 0.129(2) Uani 1 1 d . . . . .
H51A H 0.781250 0.133796 0.562634 0.154 Uiso 1 1 calc R U . . .
H51B H 0.751474 0.146995 0.580269 0.154 Uiso 1 1 calc R U . . .
C52 C 0.7964(4) 0.1535(4) 0.6140(3) 0.151(3) Uani 1 1 d . U . . .
H52 H 0.800345 0.132817 0.626876 0.181 Uiso 1 1 calc R U . . .
C53 C 0.8374(6) 0.1852(6) 0.5988(5) 0.219(5) Uani 1 1 d . U . . .
H53A H 0.837160 0.182340 0.572812 0.329 Uiso 1 1 calc R U . . .
H53B H 0.858781 0.181237 0.609002 0.329 Uiso 1 1 calc R U . . .
H53C H 0.842476 0.212340 0.604806 0.329 Uiso 1 1 calc R U . . .
C54 C 0.7788(6) 0.1695(6) 0.6388(5) 0.200(5) Uani 1 1 d . U . . .
H54A H 0.791775 0.198877 0.635801 0.300 Uiso 1 1 calc R U . . .
H54B H 0.782975 0.163283 0.663223 0.300 Uiso 1 1 calc R U . . .
H54C H 0.749750 0.157129 0.634083 0.300 Uiso 1 1 calc R U . . .
C55 C 0.6755(2) 0.08800(18) 0.61495(14) 0.0744(11) Uani 1 1 d . . . . .
C56 C 0.6471(2) 0.07950(18) 0.64576(15) 0.0772(12) Uani 1 1 d . . . . .
H56 H 0.663230 0.088723 0.668286 0.093 Uiso 1 1 calc R U . . .
C57 C 0.6193(2) 0.03431(19) 0.64747(17) 0.0850(14) Uani 1 1 d . . . . .
H57A H 0.635311 0.020427 0.647948 0.102 Uiso 1 1 calc R U . . .
H57B H 0.601555 0.024944 0.626203 0.102 Uiso 1 1 calc R U . . .
C58 C 0.59339(16) 0.0243(2) 0.68165(12) 0.1065(19) Uani 1 1 d G . . . .
C63 C 0.55244(17) 0.0115(2) 0.67875(14) 0.122(2) Uani 1 1 d G . . . .
H63 H 0.541302 0.012190 0.656276 0.146 Uiso 1 1 calc R U . . .
C62 C 0.52778(18) -0.0021(3) 0.7087(2) 0.197(7) Uani 1 1 d G . . . .
H62 H 0.499793 -0.010824 0.706744 0.236 Uiso 1 1 calc R U . . .
C61 C 0.5441(3) -0.0031(4) 0.74161(17) 0.223(8) Uani 1 1 d G . . . .
H61 H 0.527220 -0.012409 0.762096 0.267 Uiso 1 1 calc R U . . .
C60 C 0.5850(3) 0.0097(4) 0.74451(13) 0.211(7) Uani 1 1 d G . . . .
H60 H 0.596157 0.009021 0.766981 0.253 Uiso 1 1 calc R U . . .
C59 C 0.60968(18) 0.0233(3) 0.71453(15) 0.178(6) Uani 1 1 d G . . . .
H59 H 0.637666 0.032036 0.716513 0.214 Uiso 1 1 calc R U . . .
C64 C 0.64009(19) 0.13855(18) 0.65246(15) 0.0754(12) Uani 1 1 d . . . . .
B1 B 0.666667 0.333333 0.6301(4) 0.087(2) Uani 1 3 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N6 Ag N7 104.5(2) . 11_456 ?
N6 Ag N1 98.2(14) . 6_656 ?
N7 Ag N1 98(2) 11_456 6_656 ?
N12 Ag N6 147.66(19) . . ?
N12 Ag N7 102.1(2) . 11_456 ?
N12 Ag N1 96.1(11) . 6_656 ?
C4 N2 H2 117.3 . . ?
C4 N2 C6 125.4(8) . . ?
C6 N2 H2 117.3 . . ?
C7 N3 H3 122.5 . . ?
C7 N3 C15 114.9(8) . . ?
C15 N3 H3 122.5 . . ?
C16 N4 H4 120.5 . . ?
C21 N4 H4 120.5 . . ?
C21 N4 C16 118.9(6) . . ?
C22 N5 H5 119.3 . . ?
C30 N5 H5 119.3 . . ?
C30 N5 C22 121.3(5) . . ?
C33 N6 Ag 125.8(4) . . ?
C33 N6 C34 116.6(6) . . ?
C34 N6 Ag 117.6(5) . . ?
C36 N7 Ag 123.5(5) . 11_556 ?
C40 N7 Ag 122.8(7) . 11_556 ?
C40 N7 C36 112.8(9) . . ?
C37 N8 H8 115.9 . . ?
C41 N8 H8 115.9 . . ?
C41 N8 C37 128.2(7) . . ?
C42 N9 H9 119.0 . . ?
C49 N9 H9 119.0 . . ?
C49 N9 C42 122.0(5) . . ?
C50 N10 H10 120.4 . . ?
C55 N10 H10 120.4 . . ?
C55 N10 C50 119.2(5) . . ?
C56 N11 H11 118.5 . . ?
C64 N11 H11 118.5 . . ?
C64 N11 C56 123.0(5) . . ?
C67 N12 Ag 116.05(18) . . ?
C67 N12 C68 120.0 . . ?
C68 N12 Ag 123.73(18) . . ?
N12 C67 H67 120.0 . . ?
C66 C67 N12 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C65 C69 120.0 . . ?
C66 C65 C64 122.3(3) . . ?
C69 C65 C64 117.6(3) . . ?
C65 C69 H69 120.0 . . ?
C68 C69 C65 120.0 . . ?
C68 C69 H69 120.0 . . ?
N12 C68 H68 120.0 . . ?
C69 C68 N12 120.0 . . ?
C69 C68 H68 120.0 . . ?
N2 C4 C5 114.3(5) . . ?
N2 C4 C3 125.6(5) . . ?
C5 C4 C3 120.0 . . ?
C4 C5 H5A 120.0 . . ?
N1 C5 C4 120.0 . . ?
N1 C5 H5A 120.0 . . ?
C5 N1 Ag 117.2(3) . 6_666 ?
C5 N1 C1 120.0 . . ?
C1 N1 Ag 120.6(3) . 6_666 ?
N1 C1 H1 120.0 . . ?
N1 C1 C2 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3A 120.0 . . ?
O1 C6 N2 127.7(13) . . ?
O1 C6 C7 121.7(11) . . ?
N2 C6 C7 110.6(8) . . ?
N3 C7 C6 110.8(10) . . ?
N3 C7 H7 109.5 . . ?
N3 C7 C8 102.2(9) . . ?
C6 C7 H7 109.5 . . ?
C6 C7 C8 115.1(9) . . ?
C8 C7 H7 109.5 . . ?
C7 C8 H8A 111.0 . . ?
C7 C8 H8B 111.0 . . ?
H8A C8 H8B 109.0 . . ?
C9 C8 C7 104.0(10) . . ?
C9 C8 H8A 111.0 . . ?
C9 C8 H8B 111.0 . . ?
C14 C9 C8 121.4(9) . . ?
C14 C9 C10 120.0 . . ?
C10 C9 C8 118.2(9) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10A 120.0 . . ?
O2 C15 N3 126.6(8) . . ?
O2 C15 C16 117.9(8) . . ?
N3 C15 C16 115.4(7) . . ?
N4 C16 C15 108.1(5) . . ?
N4 C16 H16 112.0 . . ?
N4 C16 C17 104.0(8) . . ?
C15 C16 H16 112.0 . . ?
C15 C16 C17 108.2(7) . . ?
C17 C16 H16 112.0 . . ?
C16 C17 H17A 108.7 . . ?
C16 C17 H17B 108.7 . . ?
C16 C17 C18 114.3(8) . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C17 C18 H18 105.0 . . ?
C19 C18 C17 113.8(11) . . ?
C19 C18 H18 105.0 . . ?
C19 C18 C20 115.4(12) . . ?
C20 C18 C17 111.5(12) . . ?
C20 C18 H18 105.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 N4 123.6(6) . . ?
O3 C21 C22 124.2(6) . . ?
N4 C21 C22 112.2(5) . . ?
N5 C22 C21 110.1(5) . . ?
N5 C22 H22 109.7 . . ?
N5 C22 C23 107.6(5) . . ?
C21 C22 H22 109.7 . . ?
C21 C22 C23 109.9(5) . . ?
C23 C22 H22 109.7 . . ?
C22 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 C22 113.7(5) . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C25 C24 C23 117.4(5) . . ?
C25 C24 C29 120.0 . . ?
C29 C24 C23 122.3(5) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 120.0 . . ?
C28 C29 C24 120.0 . . ?
C28 C29 H29 120.0 . . ?
O4 C30 N5 122.9(6) . . ?
O4 C30 C31 120.6(5) . . ?
N5 C30 C31 116.1(5) . . ?
C32 C31 C30 117.2(6) . . ?
C35 C31 C30 122.9(5) . . ?
C35 C31 C32 119.7(6) . . ?
C31 C32 H32 121.3 . . ?
C33 C32 C31 117.4(7) . . ?
C33 C32 H32 121.3 . . ?
N6 C33 C32 124.0(6) . . ?
N6 C33 H33 118.0 . . ?
C32 C33 H33 118.0 . . ?
N6 C34 H34 117.5 . . ?
N6 C34 C35 124.9(7) . . ?
C35 C34 H34 117.5 . . ?
C31 C35 H35 121.4 . . ?
C34 C35 C31 117.2(6) . . ?
C34 C35 H35 121.4 . . ?
N7 C36 H36 116.8 . . ?
N7 C36 C37 126.4(8) . . ?
C37 C36 H36 116.8 . . ?
C36 C37 N8 118.6(7) . . ?
C38 C37 N8 125.7(9) . . ?
C38 C37 C36 115.7(9) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.1(12) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 121.5 . . ?
C38 C39 C40 117.0(11) . . ?
C40 C39 H39 121.5 . . ?
N7 C40 C39 126.3(11) . . ?
N7 C40 H40 116.8 . . ?
C39 C40 H40 116.8 . . ?
O5 C41 N8 125.7(10) . . ?
O5 C41 C42 120.6(8) . . ?
N8 C41 C42 113.5(7) . . ?
N9 C42 C41 104.4(7) . . ?
N9 C42 H42 110.1 . . ?
N9 C42 C43 108.3(6) . . ?
C41 C42 H42 110.1 . . ?
C41 C42 C43 113.6(8) . . ?
C43 C42 H42 110.1 . . ?
C42 C43 H43A 110.5 . . ?
C42 C43 H43B 110.5 . . ?
H43A C43 H43B 108.7 . . ?
C44 C43 C42 106.2(7) . . ?
C44 C43 H43A 110.5 . . ?
C44 C43 H43B 110.5 . . ?
C70 C44 C43 122.4(10) . . ?
C70 C44 C45 120.0 . . ?
C45 C44 C43 117.6(10) . . ?
C44 C70 H70 120.0 . . ?
C44 C70 C48 120.0 . . ?
C48 C70 H70 120.0 . . ?
C70 C48 H48 120.0 . . ?
C47 C48 C70 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
O6 C49 N9 121.1(6) . . ?
O6 C49 C50 122.7(5) . . ?
N9 C49 C50 115.8(5) . . ?
N10 C50 C49 106.3(5) . . ?
N10 C50 H50 107.7 . . ?
N10 C50 C51 110.8(6) . . ?
C49 C50 H50 107.7 . . ?
C49 C50 C51 116.4(7) . . ?
C51 C50 H50 107.7 . . ?
C50 C51 H51A 108.9 . . ?
C50 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 C50 113.5(9) . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
C51 C52 H52 107.9 . . ?
C51 C52 C53 110.9(12) . . ?
C53 C52 H52 107.9 . . ?
C54 C52 C51 107.8(12) . . ?
C54 C52 H52 107.9 . . ?
C54 C52 C53 114.4(15) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O7 C55 N10 122.8(5) . . ?
O7 C55 C56 122.2(5) . . ?
N10 C55 C56 114.9(4) . . ?
N11 C56 C55 110.3(4) . . ?
N11 C56 H56 108.9 . . ?
N11 C56 C57 112.3(5) . . ?
C55 C56 H56 108.9 . . ?
C55 C56 C57 107.4(5) . . ?
C57 C56 H56 108.9 . . ?
C56 C57 H57A 110.0 . . ?
C56 C57 H57B 110.0 . . ?
C56 C57 C58 108.4(5) . . ?
H57A C57 H57B 108.4 . . ?
C58 C57 H57A 110.0 . . ?
C58 C57 H57B 110.0 . . ?
C63 C58 C57 119.3(4) . . ?
C63 C58 C59 120.0 . . ?
C59 C58 C57 120.2(4) . . ?
C58 C63 H63 120.0 . . ?
C58 C63 C62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
O8 C64 N11 120.9(5) . . ?
O8 C64 C65 119.9(5) . . ?
N11 C64 C65 119.1(5) . . ?
F1 B1 F1 110.6(6) 2_655 3_665 ?
F1 B1 F1 110.6(6) . 3_665 ?
F1 B1 F1 110.6(6) 2_655 . ?
F1 B1 F2 108.3(7) 2_655 . ?
F1 B1 F2 108.3(7) 3_665 . ?
F1 B1 F2 108.3(7) . . ?
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
Ag N6 2.253(6) . ?
Ag N7 2.326(8) 11_456 ?
Ag N12 2.244(2) . ?
Ag N1 2.47(6) 6_656 ?
F1 B1 1.388(6) . ?
F2 B1 1.419(18) . ?
O1 C6 1.086(11) . ?
O2 C15 1.208(10) . ?
O3 C21 1.237(7) . ?
O4 C30 1.238(8) . ?
O5 C41 1.139(10) . ?
O6 C49 1.221(8) . ?
O7 C55 1.276(6) . ?
O8 C64 1.241(7) . ?
N2 H2 0.8800 . ?
N2 C4 1.388(11) . ?
N2 C6 1.418(14) . ?
N3 H3 0.8800 . ?
N3 C7 1.373(11) . ?
N3 C15 1.395(13) . ?
N4 H4 0.8800 . ?
N4 C16 1.496(10) . ?
N4 C21 1.366(9) . ?
N5 H5 0.8800 . ?
N5 C22 1.457(7) . ?
N5 C30 1.325(8) . ?
N6 C33 1.303(9) . ?
N6 C34 1.352(9) . ?
N7 Ag 2.326(8) 11_556 ?
N7 C36 1.371(11) . ?
N7 C40 1.322(13) . ?
N8 H8 0.8800 . ?
N8 C37 1.394(11) . ?
N8 C41 1.306(10) . ?
N9 H9 0.8800 . ?
N9 C42 1.450(9) . ?
N9 C49 1.356(8) . ?
N10 H10 0.8800 . ?
N10 C50 1.475(8) . ?
N10 C55 1.361(8) . ?
N11 H11 0.8800 . ?
N11 C56 1.413(7) . ?
N11 C64 1.332(8) . ?
N12 C67 1.3900 . ?
N12 C68 1.3900 . ?
C67 H67 0.9500 . ?
C67 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 C65 1.3900 . ?
C65 C69 1.3900 . ?
C65 C64 1.499(6) . ?
C69 H69 0.9500 . ?
C69 C68 1.3900 . ?
C68 H68 0.9500 . ?
C4 C5 1.3900 . ?
C4 C3 1.3900 . ?
C5 H5A 0.9500 . ?
C5 N1 1.3900 . ?
N1 Ag 2.466(5) 6_666 ?
N1 C1 1.3900 . ?
C1 H1 0.9500 . ?
C1 C2 1.3900 . ?
C2 H2A 0.9500 . ?
C2 C3 1.3900 . ?
C3 H3A 0.9500 . ?
C6 C7 1.558(19) . ?
C7 H7 1.0000 . ?
C7 C8 1.76(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.629(15) . ?
C9 C14 1.3900 . ?
C9 C10 1.3900 . ?
C14 H14 0.9500 . ?
C14 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C11 H11A 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10A 0.9500 . ?
C15 C16 1.549(11) . ?
C16 H16 1.0000 . ?
C16 C17 1.581(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.614(14) . ?
C18 H18 1.0000 . ?
C18 C19 1.44(2) . ?
C18 C20 1.49(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.495(9) . ?
C22 H22 1.0000 . ?
C22 C23 1.589(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.488(8) . ?
C24 C25 1.3900 . ?
C24 C29 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C30 C31 1.526(9) . ?
C31 C32 1.398(9) . ?
C31 C35 1.366(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(10) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.358(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.386(12) . ?
C37 C38 1.371(14) . ?
C38 H38 0.9500 . ?
C38 C39 1.37(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.38(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.513(13) . ?
C42 H42 1.0000 . ?
C42 C43 1.568(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.563(13) . ?
C44 C70 1.3900 . ?
C44 C45 1.3900 . ?
C70 H70 0.9500 . ?
C70 C48 1.3900 . ?
C48 H48 0.9500 . ?
C48 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C45 1.3900 . ?
C45 H45 0.9500 . ?
C49 C50 1.510(9) . ?
C50 H50 1.0000 . ?
C50 C51 1.559(12) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.496(17) . ?
C52 H52 1.0000 . ?
C52 C53 1.53(2) . ?
C52 C54 1.449(19) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.504(9) . ?
C56 H56 1.0000 . ?
C56 C57 1.509(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.546(8) . ?
C58 C63 1.3900 . ?
C58 C59 1.3900 . ?
C63 H63 0.9500 . ?
C63 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 C59 1.3900 . ?
C59 H59 0.9500 . ?
B1 F1 1.388(6) 2_655 ?
B1 F1 1.388(6) 3_665 ?
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
Ag N6 C33 C32 -178.5(5) . . . . ?
Ag N6 C34 C35 176.5(5) . . . . ?
Ag N7 C36 C37 -168.1(8) 11_556 . . . ?
Ag N7 C40 C39 161.2(19) 11_556 . . . ?
Ag N12 C67 C66 174.8(3) . . . . ?
Ag N12 C68 C69 -174.4(3) . . . . ?
Ag N1 C1 C2 162.9(5) 6_666 . . . ?
O1 C6 C7 N3 -44.4(17) . . . . ?
O1 C6 C7 C8 70.9(16) . . . . ?
O2 C15 C16 N4 -26.6(12) . . . . ?
O2 C15 C16 C17 85.5(11) . . . . ?
O3 C21 C22 N5 -27.9(8) . . . . ?
O3 C21 C22 C23 90.5(7) . . . . ?
O4 C30 C31 C32 10.4(10) . . . . ?
O4 C30 C31 C35 -165.3(7) . . . . ?
O5 C41 C42 N9 -61.5(11) . . . . ?
O5 C41 C42 C43 56.3(13) . . . . ?
O6 C49 C50 N10 -23.2(11) . . . . ?
O6 C49 C50 C51 100.7(9) . . . . ?
O7 C55 C56 N11 -29.2(8) . . . . ?
O7 C55 C56 C57 93.5(6) . . . . ?
N2 C4 C5 N1 -176.2(7) . . . . ?
N2 C4 C3 C2 175.7(8) . . . . ?
N2 C6 C7 N3 135.4(9) . . . . ?
N2 C6 C7 C8 -109.3(11) . . . . ?
N3 C7 C8 C9 -177.5(10) . . . . ?
N3 C15 C16 N4 149.0(8) . . . . ?
N3 C15 C16 C17 -98.9(11) . . . . ?
N4 C16 C17 C18 -74.7(12) . . . . ?
N4 C21 C22 N5 153.4(5) . . . . ?
N4 C21 C22 C23 -88.2(7) . . . . ?
N5 C22 C23 C24 -66.6(7) . . . . ?
N5 C30 C31 C32 -161.8(6) . . . . ?
N5 C30 C31 C35 22.5(9) . . . . ?
N6 C34 C35 C31 -0.1(10) . . . . ?
N7 C36 C37 N8 -179.4(9) . . . . ?
N7 C36 C37 C38 2.3(17) . . . . ?
N8 C37 C38 C39 -177.4(19) . . . . ?
N8 C41 C42 N9 122.5(7) . . . . ?
N8 C41 C42 C43 -119.7(8) . . . . ?
N9 C42 C43 C44 -167.0(10) . . . . ?
N9 C49 C50 N10 164.2(7) . . . . ?
N9 C49 C50 C51 -71.8(10) . . . . ?
N10 C50 C51 C52 67.8(10) . . . . ?
N10 C55 C56 N11 153.9(5) . . . . ?
N10 C55 C56 C57 -83.4(7) . . . . ?
N11 C56 C57 C58 -65.6(6) . . . . ?
N12 C67 C66 C65 0.0 . . . . ?
C67 N12 C68 C69 0.0 . . . . ?
C67 C66 C65 C69 0.0 . . . . ?
C67 C66 C65 C64 -176.3(4) . . . . ?
C66 C65 C69 C68 0.0 . . . . ?
C66 C65 C64 O8 -178.1(4) . . . . ?
C66 C65 C64 N11 6.3(7) . . . . ?
C65 C69 C68 N12 0.0 . . . . ?
C69 C65 C64 O8 5.5(7) . . . . ?
C69 C65 C64 N11 -170.2(4) . . . . ?
C68 N12 C67 C66 0.0 . . . . ?
C4 N2 C6 O1 0(2) . . . . ?
C4 N2 C6 C7 -180.0(9) . . . . ?
C4 C5 N1 Ag -163.4(5) . . . 6_666 ?
C4 C5 N1 C1 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C6 N2 C4 C5 -171.1(9) . . . . ?
C6 N2 C4 C3 13.0(13) . . . . ?
C6 C7 C8 C9 62.4(11) . . . . ?
C7 N3 C15 O2 -7.3(16) . . . . ?
C7 N3 C15 C16 177.6(9) . . . . ?
C7 C8 C9 C14 -96.6(12) . . . . ?
C7 C8 C9 C10 76.3(14) . . . . ?
C8 C9 C14 C13 172.7(14) . . . . ?
C8 C9 C10 C11 -172.9(14) . . . . ?
C9 C14 C13 C12 0.0 . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C15 N3 C7 C6 -67.9(11) . . . . ?
C15 N3 C7 C8 168.9(9) . . . . ?
C15 C16 C17 C18 170.5(11) . . . . ?
C16 N4 C21 O3 -2.0(10) . . . . ?
C16 N4 C21 C22 176.7(6) . . . . ?
C16 C17 C18 C19 172.8(14) . . . . ?
C16 C17 C18 C20 -54.5(15) . . . . ?
C21 N4 C16 C15 -130.7(8) . . . . ?
C21 N4 C16 C17 114.5(7) . . . . ?
C21 C22 C23 C24 173.5(5) . . . . ?
C22 N5 C30 O4 12.2(10) . . . . ?
C22 N5 C30 C31 -175.8(5) . . . . ?
C22 C23 C24 C25 98.3(7) . . . . ?
C22 C23 C24 C29 -76.0(7) . . . . ?
C23 C24 C25 C26 -174.4(7) . . . . ?
C23 C24 C29 C28 174.1(7) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C24 C29 C28 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C24 0.0 . . . . ?
C29 C24 C25 C26 0.0 . . . . ?
C30 N5 C22 C21 -113.3(6) . . . . ?
C30 N5 C22 C23 126.9(6) . . . . ?
C30 C31 C32 C33 179.0(6) . . . . ?
C30 C31 C35 C34 178.8(6) . . . . ?
C31 C32 C33 N6 4.2(10) . . . . ?
C32 C31 C35 C34 3.2(9) . . . . ?
C33 N6 C34 C35 -1.0(10) . . . . ?
C34 N6 C33 C32 -1.2(10) . . . . ?
C35 C31 C32 C33 -5.2(10) . . . . ?
C36 N7 C40 C39 -8(3) . . . . ?
C36 C37 C38 C39 1(3) . . . . ?
C37 N8 C41 O5 8.7(16) . . . . ?
C37 N8 C41 C42 -175.5(7) . . . . ?
C37 C38 C39 C40 -7(4) . . . . ?
C38 C39 C40 N7 11(4) . . . . ?
C40 N7 C36 C37 0.9(16) . . . . ?
C41 N8 C37 C36 -169.8(9) . . . . ?
C41 N8 C37 C38 8.4(17) . . . . ?
C41 C42 C43 C44 77.5(13) . . . . ?
C42 N9 C49 O6 -5.5(12) . . . . ?
C42 N9 C49 C50 167.2(7) . . . . ?
C42 C43 C44 C70 80.8(12) . . . . ?
C42 C43 C44 C45 -99.7(10) . . . . ?
C43 C44 C70 C48 179.5(9) . . . . ?
C43 C44 C45 C46 -179.5(9) . . . . ?
C44 C70 C48 C47 0.0 . . . . ?
C70 C44 C45 C46 0.0 . . . . ?
C70 C48 C47 C46 0.0 . . . . ?
C48 C47 C46 C45 0.0 . . . . ?
C47 C46 C45 C44 0.0 . . . . ?
C45 C44 C70 C48 0.0 . . . . ?
C49 N9 C42 C41 -92.5(8) . . . . ?
C49 N9 C42 C43 146.1(9) . . . . ?
C49 C50 C51 C52 -53.9(11) . . . . ?
C50 N10 C55 O7 -3.5(9) . . . . ?
C50 N10 C55 C56 173.3(6) . . . . ?
C50 C51 C52 C53 146.8(12) . . . . ?
C50 C51 C52 C54 -87.3(13) . . . . ?
C55 N10 C50 C49 -150.2(6) . . . . ?
C55 N10 C50 C51 82.5(9) . . . . ?
C55 C56 C57 C58 173.0(5) . . . . ?
C56 N11 C64 O8 3.2(9) . . . . ?
C56 N11 C64 C65 178.9(5) . . . . ?
C56 C57 C58 C63 108.9(7) . . . . ?
C56 C57 C58 C59 -78.7(7) . . . . ?
C57 C58 C63 C62 172.4(7) . . . . ?
C57 C58 C59 C60 -172.4(7) . . . . ?
C58 C63 C62 C61 0.0 . . . . ?
C63 C58 C59 C60 0.0 . . . . ?
C63 C62 C61 C60 0.0 . . . . ?
C62 C61 C60 C59 0.0 . . . . ?
C61 C60 C59 C58 0.0 . . . . ?
C59 C58 C63 C62 0.0 . . . . ?
C64 N11 C56 C55 -86.8(7) . . . . ?
C64 N11 C56 C57 153.4(5) . . . . ?
C64 C65 C69 C68 176.5(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.507 -0.528 -0.924 22028.2 5459.5 '144 Ethanol,144 H2O'
