#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:59:19 +0300 (Fri, 05 May 2023) $
#$Revision: 283155 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/82/1568251.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_1568251
loop_
_publ_author_name
'Ayme, Jean-François'
'Bruchmann, Bernd'
'Karmazin, Lydia'
'Kyritsakas, Nathalie'
_publ_section_title
;
 Transient self-assembly of metal-organic complexes.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1244
_journal_page_last               1251
_journal_paper_doi               10.1039/d2sc06374c
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C48 H48 Ag2 N8 O4, 2(C24 H20 B)'
_chemical_formula_sum            'C96 H88 Ag2 B2 N8 O4'
_chemical_formula_weight         1655.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-28 deposited with the CCDC.	2023-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.382(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5943(9)
_cell_length_b                   21.9079(9)
_cell_length_c                   21.0813(10)
_cell_measurement_reflns_used    9305
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.29
_cell_measurement_theta_min      2.39
_cell_volume                     7871.2(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            211120
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.066
_diffrn_reflns_theta_min         2.255
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.7437
_exptl_absorpt_correction_T_min  0.7113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         9469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0355P)²+17.2836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6520
_reflns_number_total             9469
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06374c2.cif
_cod_data_source_block           eb_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1568250--1568251.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1568251
_shelx_shelxl_version_number     2018/3
_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_min   0.946
_shelx_estimated_absorpt_t_max   0.957
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.63941(2) 0.25062(2) 0.30235(2) 0.03454(7) Uani 1 1 d . . . . .
N1 N 0.59126(12) 0.34652(9) 0.23390(10) 0.0313(4) Uani 1 1 d . . . . .
C1 C 0.60370(15) 0.39574(11) 0.27297(13) 0.0332(5) Uani 1 1 d . . . . .
C2 C 0.59702(16) 0.45458(12) 0.24898(14) 0.0419(6) Uani 1 1 d . . . . .
H2 H 0.605104 0.488493 0.277972 0.050 Uiso 1 1 calc R U . . .
C3 C 0.57836(18) 0.46327(13) 0.18207(15) 0.0480(7) Uani 1 1 d . . . . .
H3 H 0.574367 0.503288 0.164198 0.058 Uiso 1 1 calc R U . . .
C4 C 0.56563(17) 0.41298(12) 0.14162(14) 0.0429(7) Uani 1 1 d . . . . .
H4 H 0.552846 0.418062 0.095429 0.051 Uiso 1 1 calc R U . . .
C5 C 0.57156(14) 0.35465(11) 0.16867(12) 0.0327(5) Uani 1 1 d . . . . .
C6 C 0.55619(15) 0.29891(12) 0.12855(12) 0.0340(5) Uani 1 1 d . . . . .
C7 C 0.52343(14) 0.24867(11) 0.15174(11) 0.0291(5) Uani 1 1 d . . . . .
H7 H 0.511421 0.251185 0.193179 0.035 Uiso 1 1 calc R U . . .
C8 C 0.50762(14) 0.19470(11) 0.11616(11) 0.0312(5) Uani 1 1 d . . . . .
C9 C 0.52617(17) 0.19184(13) 0.05570(13) 0.0436(7) Uani 1 1 d . . . . .
H9 H 0.516480 0.155426 0.030501 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5587(2) 0.24199(14) 0.03225(14) 0.0526(8) Uani 1 1 d . . . . .
H10 H 0.570908 0.239559 -0.009118 0.063 Uiso 1 1 calc R U . . .
C11 C 0.57366(18) 0.29509(14) 0.06768(13) 0.0466(7) Uani 1 1 d . . . . .
H11 H 0.595815 0.329097 0.050807 0.056 Uiso 1 1 calc R U . . .
C12 C 0.47275(13) 0.14176(10) 0.14216(11) 0.0270(5) Uani 1 1 d . . . . .
C13 C 0.49111(15) 0.08182(11) 0.12929(12) 0.0340(6) Uani 1 1 d . . . . .
H13 H 0.526439 0.073793 0.102764 0.041 Uiso 1 1 calc R U . . .
C14 C 0.45734(15) 0.03428(11) 0.15554(13) 0.0357(6) Uani 1 1 d . . . . .
H14 H 0.468335 -0.006825 0.146535 0.043 Uiso 1 1 calc R U . . .
C15 C 0.40781(15) 0.04703(11) 0.19471(12) 0.0336(5) Uani 1 1 d . . . . .
H15 H 0.384697 0.015020 0.213893 0.040 Uiso 1 1 calc R U . . .
C16 C 0.39212(14) 0.10739(11) 0.20580(12) 0.0303(5) Uani 1 1 d . . . . .
N2 N 0.42376(11) 0.15433(9) 0.18001(9) 0.0280(4) Uani 1 1 d . . . . .
C17 C 0.33697(15) 0.12256(11) 0.24551(12) 0.0335(6) Uani 1 1 d . . . . .
H17 H 0.314662 0.090418 0.265173 0.040 Uiso 1 1 calc R U . . .
N3 N 0.31827(12) 0.17696(9) 0.25436(10) 0.0335(5) Uani 1 1 d . . . . .
C18 C 0.26064(17) 0.18909(13) 0.29198(14) 0.0435(7) Uani 1 1 d . . . . .
H18A H 0.287581 0.196699 0.338413 0.052 Uiso 1 1 calc R U . . .
H18B H 0.225673 0.153363 0.289995 0.052 Uiso 1 1 calc R U . . .
C19 C 0.78673(19) 0.24432(13) 0.23661(15) 0.0459(7) Uani 1 1 d . . . . .
H19A H 0.828587 0.251959 0.213699 0.055 Uiso 1 1 calc R U . . .
H19B H 0.752582 0.280816 0.231618 0.055 Uiso 1 1 calc R U . . .
O1 O 0.82012(12) 0.23240(9) 0.30381(10) 0.0484(5) Uani 1 1 d . . . . .
C20 C 0.8520(2) 0.28529(15) 0.33952(16) 0.0553(8) Uani 1 1 d . . . . .
H20A H 0.816345 0.320416 0.325791 0.066 Uiso 1 1 calc R U . . .
H20B H 0.903334 0.295317 0.330731 0.066 Uiso 1 1 calc R U . . .
C21 C 0.86212(18) 0.27333(15) 0.41015(16) 0.0539(8) Uani 1 1 d . . . . .
H21A H 0.891941 0.234964 0.422197 0.065 Uiso 1 1 calc R U . . .
H21B H 0.892733 0.306926 0.435842 0.065 Uiso 1 1 calc R U . . .
O2 O 0.78840(13) 0.26844(9) 0.42593(10) 0.0477(5) Uani 1 1 d . . . . .
C22 C 0.76455(17) 0.32194(12) 0.45441(13) 0.0419(6) Uani 1 1 d . . . . .
H22A H 0.785719 0.358659 0.437437 0.050 Uiso 1 1 calc R U . . .
H22B H 0.785394 0.320859 0.502554 0.050 Uiso 1 1 calc R U . . .
C23 C 0.67657(17) 0.32491(13) 0.43775(12) 0.0400(6) Uani 1 1 d . . . . .
H23A H 0.655215 0.287273 0.452744 0.048 Uiso 1 1 calc R U . . .
H23B H 0.659458 0.360193 0.460080 0.048 Uiso 1 1 calc R U . . .
N4 N 0.64720(12) 0.33127(9) 0.36669(10) 0.0326(5) Uani 1 1 d . . . . .
C24 C 0.62808(15) 0.38417(11) 0.34398(12) 0.0344(6) Uani 1 1 d . . . . .
H24 H 0.629505 0.417180 0.373476 0.041 Uiso 1 1 calc R U . . .
B1 B 0.74534(15) 0.54307(12) 0.49186(12) 0.0266(5) Uani 1 1 d . . . . .
C25 C 0.80257(13) 0.57721(10) 0.55523(11) 0.0268(5) Uani 1 1 d . . . . .
C26 C 0.87200(14) 0.60684(11) 0.55212(12) 0.0320(5) Uani 1 1 d . . . . .
H26 H 0.886567 0.606811 0.511640 0.038 Uiso 1 1 calc R U . . .
C27 C 0.92050(15) 0.63618(11) 0.60510(14) 0.0378(6) Uani 1 1 d . . . . .
H27 H 0.967320 0.655312 0.600558 0.045 Uiso 1 1 calc R U . . .
C28 C 0.90095(17) 0.63766(12) 0.66436(13) 0.0412(7) Uani 1 1 d . . . . .
H28 H 0.934201 0.657311 0.701103 0.049 Uiso 1 1 calc R U . . .
C29 C 0.83220(18) 0.61010(12) 0.66947(13) 0.0432(7) Uani 1 1 d . . . . .
H29 H 0.817433 0.611403 0.709846 0.052 Uiso 1 1 calc R U . . .
C30 C 0.78446(16) 0.58046(11) 0.61597(12) 0.0351(6) Uani 1 1 d . . . . .
H30 H 0.737616 0.561641 0.620899 0.042 Uiso 1 1 calc R U . . .
C31 C 0.69968(14) 0.48787(11) 0.52106(11) 0.0273(5) Uani 1 1 d . . . . .
C32 C 0.62019(15) 0.48717(13) 0.51943(13) 0.0390(6) Uani 1 1 d . . . . .
H32 H 0.587754 0.518684 0.496267 0.047 Uiso 1 1 calc R U . . .
C33 C 0.58585(16) 0.44231(14) 0.55025(14) 0.0449(7) Uani 1 1 d . . . . .
H33 H 0.530934 0.443199 0.546532 0.054 Uiso 1 1 calc R U . . .
C34 C 0.63058(16) 0.39718(12) 0.58568(13) 0.0387(6) Uani 1 1 d . . . . .
H34 H 0.607555 0.367317 0.607760 0.046 Uiso 1 1 calc R U . . .
C35 C 0.70975(15) 0.39570(11) 0.58885(12) 0.0348(6) Uani 1 1 d . . . . .
H35 H 0.741761 0.364515 0.613115 0.042 Uiso 1 1 calc R U . . .
C36 C 0.74267(14) 0.43968(11) 0.55665(12) 0.0313(5) Uani 1 1 d . . . . .
H36 H 0.797145 0.437071 0.558789 0.038 Uiso 1 1 calc R U . . .
C37 C 0.68505(14) 0.59350(11) 0.44794(11) 0.0294(5) Uani 1 1 d . . . . .
C38 C 0.61718(15) 0.57710(12) 0.40040(12) 0.0353(6) Uani 1 1 d . . . . .
H38 H 0.603874 0.535070 0.394928 0.042 Uiso 1 1 calc R U . . .
C39 C 0.56840(16) 0.61933(14) 0.36087(14) 0.0446(7) Uani 1 1 d . . . . .
H39 H 0.523004 0.605970 0.329299 0.054 Uiso 1 1 calc R U . . .
C40 C 0.58613(17) 0.68079(14) 0.36760(14) 0.0482(8) Uani 1 1 d . . . . .
H40 H 0.553013 0.710028 0.340969 0.058 Uiso 1 1 calc R U . . .
C41 C 0.65258(17) 0.69916(13) 0.41353(14) 0.0423(7) Uani 1 1 d . . . . .
H41 H 0.665760 0.741247 0.418336 0.051 Uiso 1 1 calc R U . . .
C42 C 0.70014(15) 0.65623(11) 0.45269(12) 0.0343(6) Uani 1 1 d . . . . .
H42 H 0.745190 0.670114 0.484299 0.041 Uiso 1 1 calc R U . . .
C43 C 0.79706(13) 0.51136(10) 0.44482(11) 0.0266(5) Uani 1 1 d . . . . .
C44 C 0.76990(14) 0.50578(11) 0.37708(12) 0.0311(5) Uani 1 1 d . . . . .
H44 H 0.721272 0.524336 0.356346 0.037 Uiso 1 1 calc R U . . .
C45 C 0.81030(15) 0.47445(12) 0.33829(13) 0.0364(6) Uani 1 1 d . . . . .
H45 H 0.788512 0.471176 0.292429 0.044 Uiso 1 1 calc R U . . .
C46 C 0.88171(15) 0.44822(11) 0.36623(14) 0.0374(6) Uani 1 1 d . . . . .
H46 H 0.909394 0.426421 0.340090 0.045 Uiso 1 1 calc R U . . .
C47 C 0.91272(15) 0.45402(12) 0.43311(13) 0.0363(6) Uani 1 1 d . . . . .
H47 H 0.962571 0.436904 0.452935 0.044 Uiso 1 1 calc R U . . .
C48 C 0.87124(14) 0.48473(11) 0.47115(12) 0.0315(5) Uani 1 1 d . . . . .
H48 H 0.893684 0.488007 0.516911 0.038 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 N3 157.49(8) . 2_655 ?
N4 Ag1 N2 123.72(7) . 2_655 ?
N3 Ag1 N2 71.66(7) 2_655 2_655 ?
N4 Ag1 N1 69.68(7) . . ?
N3 Ag1 N1 113.30(7) 2_655 . ?
N2 Ag1 N1 133.53(6) 2_655 . ?
C1 N1 C5 118.9(2) . . ?
C1 N1 Ag1 109.36(16) . . ?
C5 N1 Ag1 130.40(16) . . ?
N1 C1 C2 122.7(2) . . ?
N1 C1 C24 116.6(2) . . ?
C2 C1 C24 120.7(2) . . ?
C1 C2 C3 118.7(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.0(2) . . ?
N1 C5 C6 116.2(2) . . ?
C4 C5 C6 122.8(2) . . ?
C7 C6 C11 118.9(2) . . ?
C7 C6 C5 119.3(2) . . ?
C11 C6 C5 121.8(2) . . ?
C6 C7 C8 122.0(2) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C9 118.1(2) . . ?
C7 C8 C12 120.8(2) . . ?
C9 C8 C12 121.1(2) . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C6 119.7(3) . . ?
C10 C11 H11 120.1 . . ?
C6 C11 H11 120.1 . . ?
N2 C12 C13 121.6(2) . . ?
N2 C12 C8 116.5(2) . . ?
C13 C12 C8 121.9(2) . . ?
C14 C13 C12 119.2(2) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 119.3(2) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 118.7(2) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
N2 C16 C15 122.8(2) . . ?
N2 C16 C17 117.1(2) . . ?
C15 C16 C17 120.1(2) . . ?
C12 N2 C16 118.3(2) . . ?
C12 N2 Ag1 130.45(15) . 2_655 ?
C16 N2 Ag1 110.30(15) . 2_655 ?
N3 C17 C16 122.1(2) . . ?
N3 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 N3 C18 119.6(2) . . ?
C17 N3 Ag1 117.86(17) . 2_655 ?
C18 N3 Ag1 121.77(16) . 2_655 ?
N3 C18 C19 108.6(2) . 2_655 ?
N3 C18 H18A 110.0 . . ?
C19 C18 H18A 110.0 2_655 . ?
N3 C18 H18B 110.0 . . ?
C19 C18 H18B 110.0 2_655 . ?
H18A C18 H18B 108.4 . . ?
O1 C19 C18 107.6(2) . 2_655 ?
O1 C19 H19A 110.2 . . ?
C18 C19 H19A 110.2 2_655 . ?
O1 C19 H19B 110.2 . . ?
C18 C19 H19B 110.2 2_655 . ?
H19A C19 H19B 108.5 . . ?
C19 O1 C20 113.0(2) . . ?
O1 C20 C21 108.8(3) . . ?
O1 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
O1 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
O2 C21 C20 111.2(3) . . ?
O2 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
O2 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 O2 C22 114.7(2) . . ?
O2 C22 C23 109.3(2) . . ?
O2 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
O2 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
N4 C23 C22 108.9(2) . . ?
N4 C23 H23A 109.9 . . ?
C22 C23 H23A 109.9 . . ?
N4 C23 H23B 109.9 . . ?
C22 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C24 N4 C23 117.8(2) . . ?
C24 N4 Ag1 121.94(17) . . ?
C23 N4 Ag1 120.24(16) . . ?
N4 C24 C1 121.6(2) . . ?
N4 C24 H24 119.2 . . ?
C1 C24 H24 119.2 . . ?
C25 B1 C37 109.35(19) . . ?
C25 B1 C31 106.69(18) . . ?
C37 B1 C31 113.27(19) . . ?
C25 B1 C43 111.20(19) . . ?
C37 B1 C43 108.52(18) . . ?
C31 B1 C43 107.83(19) . . ?
C30 C25 C26 114.9(2) . . ?
C30 C25 B1 122.4(2) . . ?
C26 C25 B1 122.7(2) . . ?
C27 C26 C25 123.2(2) . . ?
C27 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 118.8(2) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 122.6(3) . . ?
C29 C30 H30 118.7 . . ?
C25 C30 H30 118.7 . . ?
C32 C31 C36 114.2(2) . . ?
C32 C31 B1 125.3(2) . . ?
C36 C31 B1 120.2(2) . . ?
C31 C32 C33 123.1(2) . . ?
C31 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 118.8(2) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C34 C35 C36 120.0(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 123.4(2) . . ?
C35 C36 H36 118.3 . . ?
C31 C36 H36 118.3 . . ?
C42 C37 C38 114.6(2) . . ?
C42 C37 B1 122.3(2) . . ?
C38 C37 B1 123.0(2) . . ?
C39 C38 C37 123.2(3) . . ?
C39 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
C40 C39 C38 119.8(3) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C41 C40 C39 119.1(3) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C40 C41 C42 120.0(3) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 123.2(3) . . ?
C41 C42 H42 118.4 . . ?
C37 C42 H42 118.4 . . ?
C44 C43 C48 114.5(2) . . ?
C44 C43 B1 123.4(2) . . ?
C48 C43 B1 122.0(2) . . ?
C45 C44 C43 123.4(2) . . ?
C45 C44 H44 118.3 . . ?
C43 C44 H44 118.3 . . ?
C46 C45 C44 120.0(2) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 119.0(2) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C48 C47 C46 120.2(2) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C43 122.8(2) . . ?
C47 C48 H48 118.6 . . ?
C43 C48 H48 118.6 . . ?
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 2.211(2) . ?
Ag1 N3 2.243(2) 2_655 ?
Ag1 N2 2.455(2) 2_655 ?
Ag1 N1 2.570(2) . ?
N1 C1 1.341(3) . ?
N1 C5 1.344(3) . ?
C1 C2 1.379(4) . ?
C1 C24 1.473(4) . ?
C2 C3 1.380(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.472(4) . ?
C6 C7 1.387(3) . ?
C6 C11 1.394(3) . ?
C7 C8 1.391(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(3) . ?
C8 C12 1.479(3) . ?
C9 C10 1.386(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.372(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 N2 1.340(3) . ?
C12 C13 1.395(3) . ?
C13 C14 1.381(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.370(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(3) . ?
C15 H15 0.9500 . ?
C16 N2 1.347(3) . ?
C16 C17 1.469(3) . ?
C17 N3 1.263(3) . ?
C17 H17 0.9500 . ?
N3 C18 1.459(3) . ?
C18 C19 1.507(4) 2_655 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 O1 1.417(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
O1 C20 1.419(3) . ?
C20 C21 1.478(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 O2 1.421(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
O2 C22 1.427(3) . ?
C22 C23 1.501(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N4 1.465(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
N4 C24 1.267(3) . ?
C24 H24 0.9500 . ?
B1 C25 1.640(3) . ?
B1 C37 1.648(3) . ?
B1 C31 1.653(4) . ?
B1 C43 1.656(3) . ?
C25 C30 1.396(3) . ?
C25 C26 1.399(3) . ?
C26 C27 1.384(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.390(3) . ?
C31 C36 1.403(3) . ?
C32 C33 1.396(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.365(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.399(4) . ?
C37 C38 1.402(3) . ?
C38 C39 1.390(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.382(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.380(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.394(3) . ?
C43 C48 1.411(3) . ?
C44 C45 1.391(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.374(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.385(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.385(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.1(4) . . . . ?
Ag1 N1 C1 C2 168.1(2) . . . . ?
C5 N1 C1 C24 -177.7(2) . . . . ?
Ag1 N1 C1 C24 -9.7(3) . . . . ?
N1 C1 C2 C3 -1.4(4) . . . . ?
C24 C1 C2 C3 176.3(3) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C1 N1 C5 C4 1.3(4) . . . . ?
Ag1 N1 C5 C4 -163.81(19) . . . . ?
C1 N1 C5 C6 -178.1(2) . . . . ?
Ag1 N1 C5 C6 16.8(3) . . . . ?
C3 C4 C5 N1 -1.5(4) . . . . ?
C3 C4 C5 C6 177.9(3) . . . . ?
N1 C5 C6 C7 32.7(3) . . . . ?
C4 C5 C6 C7 -146.6(3) . . . . ?
N1 C5 C6 C11 -147.2(3) . . . . ?
C4 C5 C6 C11 33.4(4) . . . . ?
C11 C6 C7 C8 0.1(4) . . . . ?
C5 C6 C7 C8 -179.9(2) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
C6 C7 C8 C12 179.9(2) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C12 C8 C9 C10 179.9(3) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C9 C10 C11 C6 0.2(5) . . . . ?
C7 C6 C11 C10 -0.4(4) . . . . ?
C5 C6 C11 C10 179.6(3) . . . . ?
C7 C8 C12 N2 31.9(3) . . . . ?
C9 C8 C12 N2 -148.6(2) . . . . ?
C7 C8 C12 C13 -146.7(2) . . . . ?
C9 C8 C12 C13 32.7(4) . . . . ?
N2 C12 C13 C14 0.7(4) . . . . ?
C8 C12 C13 C14 179.3(2) . . . . ?
C12 C13 C14 C15 -1.3(4) . . . . ?
C13 C14 C15 C16 1.1(4) . . . . ?
C14 C15 C16 N2 -0.4(4) . . . . ?
C14 C15 C16 C17 177.7(2) . . . . ?
C13 C12 N2 C16 0.0(3) . . . . ?
C8 C12 N2 C16 -178.6(2) . . . . ?
C13 C12 N2 Ag1 -167.92(16) . . . 2_655 ?
C8 C12 N2 Ag1 13.5(3) . . . 2_655 ?
C15 C16 N2 C12 -0.2(3) . . . . ?
C17 C16 N2 C12 -178.3(2) . . . . ?
C15 C16 N2 Ag1 170.02(19) . . . 2_655 ?
C17 C16 N2 Ag1 -8.1(2) . . . 2_655 ?
N2 C16 C17 N3 1.4(4) . . . . ?
C15 C16 C17 N3 -176.7(2) . . . . ?
C16 C17 N3 C18 177.4(2) . . . . ?
C16 C17 N3 Ag1 7.2(3) . . . 2_655 ?
C17 N3 C18 C19 -145.6(3) . . . 2_655 ?
Ag1 N3 C18 C19 24.3(3) 2_655 . . 2_655 ?
C18 C19 O1 C20 -167.2(2) 2_655 . . . ?
C19 O1 C20 C21 162.3(3) . . . . ?
O1 C20 C21 O2 -68.9(3) . . . . ?
C20 C21 O2 C22 -100.4(3) . . . . ?
C21 O2 C22 C23 151.3(2) . . . . ?
O2 C22 C23 N4 -63.8(3) . . . . ?
C22 C23 N4 C24 -99.5(3) . . . . ?
C22 C23 N4 Ag1 79.3(2) . . . . ?
C23 N4 C24 C1 175.3(2) . . . . ?
Ag1 N4 C24 C1 -3.5(3) . . . . ?
N1 C1 C24 N4 9.8(4) . . . . ?
C2 C1 C24 N4 -168.0(3) . . . . ?
C37 B1 C25 C30 93.0(3) . . . . ?
C31 B1 C25 C30 -29.8(3) . . . . ?
C43 B1 C25 C30 -147.2(2) . . . . ?
C37 B1 C25 C26 -85.1(3) . . . . ?
C31 B1 C25 C26 152.1(2) . . . . ?
C43 B1 C25 C26 34.8(3) . . . . ?
C30 C25 C26 C27 1.3(3) . . . . ?
B1 C25 C26 C27 179.5(2) . . . . ?
C25 C26 C27 C28 -0.6(4) . . . . ?
C26 C27 C28 C29 -0.7(4) . . . . ?
C27 C28 C29 C30 1.2(4) . . . . ?
C28 C29 C30 C25 -0.4(4) . . . . ?
C26 C25 C30 C29 -0.8(4) . . . . ?
B1 C25 C30 C29 -179.0(2) . . . . ?
C25 B1 C31 C32 110.2(3) . . . . ?
C37 B1 C31 C32 -10.2(3) . . . . ?
C43 B1 C31 C32 -130.3(2) . . . . ?
C25 B1 C31 C36 -62.9(3) . . . . ?
C37 B1 C31 C36 176.7(2) . . . . ?
C43 B1 C31 C36 56.6(3) . . . . ?
C36 C31 C32 C33 -0.3(4) . . . . ?
B1 C31 C32 C33 -173.7(2) . . . . ?
C31 C32 C33 C34 1.9(4) . . . . ?
C32 C33 C34 C35 -1.9(4) . . . . ?
C33 C34 C35 C36 0.3(4) . . . . ?
C34 C35 C36 C31 1.4(4) . . . . ?
C32 C31 C36 C35 -1.4(4) . . . . ?
B1 C31 C36 C35 172.4(2) . . . . ?
C25 B1 C37 C42 19.7(3) . . . . ?
C31 B1 C37 C42 138.6(2) . . . . ?
C43 B1 C37 C42 -101.7(3) . . . . ?
C25 B1 C37 C38 -164.0(2) . . . . ?
C31 B1 C37 C38 -45.2(3) . . . . ?
C43 B1 C37 C38 74.6(3) . . . . ?
C42 C37 C38 C39 0.0(4) . . . . ?
B1 C37 C38 C39 -176.5(2) . . . . ?
C37 C38 C39 C40 0.0(4) . . . . ?
C38 C39 C40 C41 0.3(4) . . . . ?
C39 C40 C41 C42 -0.7(4) . . . . ?
C40 C41 C42 C37 0.8(4) . . . . ?
C38 C37 C42 C41 -0.4(4) . . . . ?
B1 C37 C42 C41 176.1(2) . . . . ?
C25 B1 C43 C44 -148.0(2) . . . . ?
C37 B1 C43 C44 -27.7(3) . . . . ?
C31 B1 C43 C44 95.3(3) . . . . ?
C25 B1 C43 C48 35.4(3) . . . . ?
C37 B1 C43 C48 155.7(2) . . . . ?
C31 B1 C43 C48 -81.2(3) . . . . ?
C48 C43 C44 C45 2.6(3) . . . . ?
B1 C43 C44 C45 -174.1(2) . . . . ?
C43 C44 C45 C46 -1.5(4) . . . . ?
C44 C45 C46 C47 -0.6(4) . . . . ?
C45 C46 C47 C48 1.4(4) . . . . ?
C46 C47 C48 C43 -0.2(4) . . . . ?
C44 C43 C48 C47 -1.8(3) . . . . ?
B1 C43 C48 C47 175.1(2) . . . . ?
