#------------------------------------------------------------------------------
#$Date: 2025-11-29 22:50:11 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303887 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/40/7064005.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_7064005
loop_
_publ_author_name
'Yan, Fei-Fei'
'Zhou, Ren-He'
'Li, Xin-Feng'
'Zhao, Liang'
'Meng, Yin-Shan'
_publ_section_title
;
 A three-dimensional Hofmann-type metal--organic framework with switchable
 spin crossover and fluorescence properties
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17753
_journal_page_last               17759
_journal_paper_doi               10.1039/D5NJ02941D
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C40 H26 Ag2 Fe N6, C3 N O, 2(C2 O)'
_chemical_formula_sum            'C47 H26 Ag2 Fe N7 O3'
_chemical_formula_weight         1008.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2mkl82
_audit_creation_date             2025-03-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2025-03-10 deposited with the CCDC.	2025-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.608(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.9114(11)
_cell_length_b                   10.2350(5)
_cell_length_c                   20.2779(10)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.31
_cell_volume                     4525.8(4)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0972
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            73977
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.198
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6355
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1209 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.8523.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       block
_exptl_crystal_F_000             2004
_refine_diff_density_max         1.876
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         9249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0588P)²+23.4609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1490
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6679
_reflns_number_total             9249
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj02941d2.cif
_cod_data_source_block           120k
_cod_depositor_comments
'Adding full bibliography for 7064005--7064006.cif.'
_cod_database_code               7064005
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C40(H40), C32(H32), C34(H34), C8(H8), C39(H39), C5(H5), C11(H11),
 C22(H22), C31(H31), C6(H6), C37(H37), C14(H14), C36(H36), C35(H35), C12(H12),
 C18(H18), C23(H23), C15(H15), C21(H21), C27(H27), C25(H25), C20(H20), C24(H24),
  C19(H19), C26(H26)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Ag2 Ag 0.86008(2) 0.81225(4) 0.32237(2) 0.03071(13) Uani 1 1 d . . . . .
Ag1 Ag 0.88455(2) 0.22162(5) 0.56580(2) 0.03788(15) Uani 1 1 d . . . . .
Fe1 Fe 0.87571(3) 0.31220(7) 0.31683(3) 0.01540(17) Uani 1 1 d . . . . .
N1 N 0.78349(19) 0.3072(4) 0.3036(2) 0.0214(9) Uani 1 1 d . . . . .
N6 N 0.87535(18) 1.1232(5) 0.3157(2) 0.0209(10) Uani 1 1 d . . . . .
N3 N 0.86880(18) 0.5010(4) 0.3222(2) 0.0204(9) Uani 1 1 d . . . . .
N4 N -0.03140(19) 0.3227(4) 0.3256(2) 0.0216(10) Uani 1 1 d . . . . .
N5 N 0.87957(19) 0.1819(4) 0.7215(2) 0.0213(9) Uani 1 1 d . . . . .
N2 N 0.8773(2) 0.2973(4) 0.4125(2) 0.0238(10) Uani 1 1 d . . . . .
C3 C 0.8632(2) 0.6133(6) 0.3240(3) 0.0230(12) Uani 1 1 d . . . . .
C4 C 0.8693(2) 1.0117(6) 0.3197(3) 0.0259(12) Uani 1 1 d . . . . .
C7 C 0.6538(2) 0.3134(6) 0.2889(3) 0.0255(12) Uani 1 1 d . . . . .
C9 C 0.7519(2) 0.3833(5) 0.2582(3) 0.0253(12) Uani 1 1 d . . . . .
H9 H 0.774463 0.436152 0.230678 0.030 Uiso 1 1 calc R . . . .
C2 C 0.8843(3) 0.1852(6) 0.6657(3) 0.0306(13) Uani 1 1 d . . . . .
C38 C 0.0980(2) 0.3432(6) 0.3337(3) 0.0254(12) Uani 1 1 d . . . . .
C17 C 0.3544(2) 0.3003(6) 0.2125(3) 0.0270(13) Uani 1 1 d . . . . .
C40 C 0.0052(2) 0.2210(6) 0.3422(3) 0.0303(13) Uani 1 1 d . . . . .
H40 H -0.013307 0.140313 0.352171 0.036 Uiso 1 1 calc R . . . .
C33 C 0.1658(2) 0.3576(6) 0.3359(3) 0.0259(12) Uani 1 1 d . . . . .
C32 C 0.2034(2) 0.2501(6) 0.3270(3) 0.0288(13) Uani 1 1 d . . . . .
H32 H 0.186110 0.165010 0.323299 0.035 Uiso 1 1 calc R . . . .
C34 C 0.1937(3) 0.4802(6) 0.3428(3) 0.0332(14) Uani 1 1 d . . . . .
H34 H 0.169165 0.554571 0.349704 0.040 Uiso 1 1 calc R . . . .
C8 C 0.6886(2) 0.3893(6) 0.2492(3) 0.0301(13) Uani 1 1 d . . . . .
H8 H 0.668776 0.444868 0.216186 0.036 Uiso 1 1 calc R . . . .
C39 C 0.0689(2) 0.2268(6) 0.3457(3) 0.0333(14) Uani 1 1 d . . . . .
H39 H 0.092490 0.150462 0.356419 0.040 Uiso 1 1 calc R . . . .
C5 C 0.7504(2) 0.2320(6) 0.3404(3) 0.0263(12) Uani 1 1 d . . . . .
H5 H 0.771412 0.175823 0.372212 0.032 Uiso 1 1 calc R . . . .
C10 C 0.5855(2) 0.3231(6) 0.2840(3) 0.0259(12) Uani 1 1 d . . . . .
C28 C 0.3931(2) 0.4879(6) 0.3772(3) 0.0317(14) Uani 1 1 d . . . . .
C1 C 0.8813(3) 0.2747(6) 0.4680(3) 0.0304(13) Uani 1 1 d . . . . .
C29 C 0.3596(2) 0.4075(6) 0.3240(3) 0.0290(13) Uani 1 1 d . . . . .
C11 C 0.5528(2) 0.2746(6) 0.3343(3) 0.0307(13) Uani 1 1 d . . . . .
H11 H 0.574089 0.234295 0.371954 0.037 Uiso 1 1 calc R . . . .
C30 C 0.2926(2) 0.3893(6) 0.3287(3) 0.0278(13) Uani 1 1 d . . . . .
C22 C 0.3058(2) 0.3707(6) 0.1785(3) 0.0329(14) Uani 1 1 d . . . . .
H22 H 0.294085 0.452770 0.195120 0.039 Uiso 1 1 calc R . . . .
C31 C 0.2663(2) 0.2665(6) 0.3235(3) 0.0295(13) Uani 1 1 d . . . . .
H31 H 0.291308 0.192460 0.317425 0.035 Uiso 1 1 calc R . . . .
C6 C 0.6866(2) 0.2319(6) 0.3344(3) 0.0289(13) Uani 1 1 d . . . . .
H6 H 0.665349 0.175716 0.361643 0.035 Uiso 1 1 calc R . . . .
C16 C 0.3881(2) 0.3544(6) 0.2735(3) 0.0276(13) Uani 1 1 d . . . . .
C37 C 0.0597(2) 0.4479(6) 0.3151(3) 0.0340(14) Uani 1 1 d . . . . .
H37 H 0.076953 0.529890 0.305256 0.041 Uiso 1 1 calc R . . . .
C14 C 0.4890(2) 0.3923(6) 0.2258(3) 0.0278(13) Uani 1 1 d . . . . .
H14 H 0.467391 0.431841 0.188137 0.033 Uiso 1 1 calc R . . . .
C36 C -0.0032(3) 0.4337(6) 0.3108(3) 0.0321(14) Uani 1 1 d . . . . .
H36 H -0.027941 0.506571 0.296520 0.039 Uiso 1 1 calc R . . . .
C35 C 0.2559(2) 0.4962(6) 0.3400(3) 0.0329(14) Uani 1 1 d . . . . .
H35 H 0.273678 0.580602 0.345770 0.040 Uiso 1 1 calc R . . . .
C13 C 0.4568(2) 0.3447(6) 0.2767(3) 0.0281(13) Uani 1 1 d . . . . .
C12 C 0.4893(2) 0.2847(6) 0.3299(3) 0.0344(14) Uani 1 1 d . . . . .
H12 H 0.467826 0.249545 0.364352 0.041 Uiso 1 1 calc R . . . .
C18 C 0.3704(3) 0.1806(7) 0.1867(3) 0.0388(15) Uani 1 1 d . . . . .
H18 H 0.403843 0.132511 0.207901 0.047 Uiso 1 1 calc R . . . .
C23 C 0.4332(3) 0.5866(6) 0.3617(3) 0.0358(14) Uani 1 1 d . . . . .
H23 H 0.439638 0.601444 0.316686 0.043 Uiso 1 1 calc R . . . .
C15 C 0.5526(2) 0.3824(6) 0.2297(3) 0.0295(13) Uani 1 1 d . . . . .
H15 H 0.573879 0.416618 0.194921 0.035 Uiso 1 1 calc R . . . .
C21 C 0.2750(3) 0.3216(7) 0.1213(3) 0.0400(16) Uani 1 1 d . . . . .
H21 H 0.243020 0.371198 0.098383 0.048 Uiso 1 1 calc R . . . .
C27 C 0.3840(3) 0.4701(8) 0.4440(3) 0.0481(18) Uani 1 1 d . . . . .
H27 H 0.355979 0.405771 0.456342 0.058 Uiso 1 1 calc R . . . .
C25 C 0.4548(3) 0.6434(8) 0.4757(3) 0.0464(17) Uani 1 1 d . . . . .
H25 H 0.475340 0.695993 0.509502 0.056 Uiso 1 1 calc R . . . .
C20 C 0.2901(3) 0.2016(7) 0.0972(4) 0.0484(18) Uani 1 1 d . . . . .
H20 H 0.268224 0.167247 0.058292 0.058 Uiso 1 1 calc R . . . .
C24 C 0.4640(3) 0.6640(7) 0.4108(3) 0.0422(16) Uani 1 1 d . . . . .
H24 H 0.491204 0.730618 0.399204 0.051 Uiso 1 1 calc R . . . .
O1 O 0.1669(4) 0.0950(17) 0.4806(5) 0.165(6) Uani 1 1 d . . . . .
C43 C 0.1466(13) 0.221(2) 0.4928(9) 0.177(14) Uani 1 1 d . . . . .
C19 C 0.3379(3) 0.1314(8) 0.1305(4) 0.0500(18) Uani 1 1 d . . . . .
H19 H 0.348380 0.048177 0.114196 0.060 Uiso 1 1 calc R . . . .
C26 C 0.4157(3) 0.5464(8) 0.4917(4) 0.054(2) Uani 1 1 d . . . . .
H26 H 0.410321 0.531426 0.537044 0.065 Uiso 1 1 calc R . . . .
N7 N 0.0910(8) 0.2356(15) 0.5095(5) 0.151(7) Uani 1 1 d . . . . .
C42 C 0.0528(5) 0.1278(13) 0.5190(5) 0.096(3) Uani 1 1 d . . . . .
C41 C 0.0800(16) 0.3730(15) 0.5101(8) 0.32(2) Uani 1 1 d . . . . .
O3 O 0.3830(3) 0.0689(7) 0.3983(3) 0.0849(19) Uiso 1 1 d . . . . .
O2 O 0.2684(4) -0.0115(10) 0.4194(4) 0.126(3) Uiso 1 1 d . . . . .
C46 C 0.4242(5) 0.0314(10) 0.4538(5) 0.082(3) Uiso 1 1 d . . . . .
C47 C 0.4099(6) 0.0961(13) 0.5176(6) 0.108(4) Uiso 1 1 d . . . . .
C44 C 0.2791(6) -0.1751(13) 0.4203(7) 0.109(4) Uiso 1 1 d . . . . .
C45 C 0.2823(7) -0.1992(14) 0.4855(8) 0.129(5) Uiso 1 1 d . . . . .
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'
Fe Fe 0.3463 0.8444 '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
C3 Ag2 C4 172.3(2) . . ?
C1 Ag1 C2 174.6(2) . . ?
N1 Fe1 N4 176.93(18) . 1_655 ?
N6 Fe1 N1 88.30(17) 1_545 . ?
N6 Fe1 N3 174.42(17) 1_545 . ?
N6 Fe1 N4 93.25(17) 1_545 1_655 ?
N6 Fe1 N5 91.13(18) 1_545 4_565 ?
N6 Fe1 N2 86.15(19) 1_545 . ?
N3 Fe1 N1 87.13(17) . . ?
N3 Fe1 N4 91.46(18) . 1_655 ?
N3 Fe1 N5 92.11(18) . 4_565 ?
N3 Fe1 N2 90.89(18) . . ?
N5 Fe1 N1 90.48(18) 4_565 . ?
N5 Fe1 N4 86.84(17) 4_565 1_655 ?
N2 Fe1 N1 92.97(18) . . ?
N2 Fe1 N4 89.78(18) . 1_655 ?
N2 Fe1 N5 175.54(19) . 4_565 ?
C9 N1 Fe1 121.3(4) . . ?
C5 N1 Fe1 122.2(4) . . ?
C5 N1 C9 116.4(4) . . ?
C4 N6 Fe1 171.7(4) . 1_565 ?
C3 N3 Fe1 177.9(4) . . ?
C40 N4 Fe1 123.6(4) . 1_455 ?
C40 N4 C36 116.0(5) . . ?
C36 N4 Fe1 120.3(4) . 1_455 ?
C2 N5 Fe1 175.7(5) . 4_566 ?
C1 N2 Fe1 172.0(5) . . ?
N3 C3 Ag2 174.8(5) . . ?
N6 C4 Ag2 177.2(5) . . ?
C8 C7 C10 121.6(5) . . ?
C6 C7 C8 116.1(5) . . ?
C6 C7 C10 122.3(5) . . ?
N1 C9 H9 118.0 . . ?
N1 C9 C8 124.0(5) . . ?
C8 C9 H9 118.0 . . ?
N5 C2 Ag1 169.9(5) . . ?
C39 C38 C33 123.7(5) . . ?
C39 C38 C37 115.8(5) . . ?
C37 C38 C33 120.4(5) . . ?
C22 C17 C16 120.5(5) . . ?
C18 C17 C22 118.1(6) . . ?
C18 C17 C16 121.3(5) . . ?
N4 C40 H40 118.2 . . ?
N4 C40 C39 123.6(5) . . ?
C39 C40 H40 118.2 . . ?
C32 C33 C38 121.2(5) . . ?
C34 C33 C38 121.2(5) . . ?
C34 C33 C32 117.5(5) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 C33 120.6(5) . . ?
C31 C32 H32 119.7 . . ?
C33 C34 H34 119.1 . . ?
C35 C34 C33 121.9(6) . . ?
C35 C34 H34 119.1 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.7(5) . . ?
C9 C8 H8 120.2 . . ?
C38 C39 C40 120.3(5) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
N1 C5 H5 118.4 . . ?
N1 C5 C6 123.3(5) . . ?
C6 C5 H5 118.4 . . ?
C11 C10 C7 120.8(5) . . ?
C11 C10 C15 118.0(5) . . ?
C15 C10 C7 121.3(5) . . ?
C23 C28 C29 120.8(6) . . ?
C23 C28 C27 117.7(6) . . ?
C27 C28 C29 121.4(6) . . ?
N2 C1 Ag1 175.7(5) . . ?
C30 C29 C28 116.1(5) . . ?
C16 C29 C28 122.3(5) . . ?
C16 C29 C30 121.6(5) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.7(5) . . ?
C12 C11 H11 119.6 . . ?
C31 C30 C29 121.0(5) . . ?
C31 C30 C35 119.0(5) . . ?
C35 C30 C29 120.1(5) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.7(6) . . ?
C21 C22 H22 119.7 . . ?
C32 C31 H31 119.6 . . ?
C30 C31 C32 120.8(5) . . ?
C30 C31 H31 119.6 . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.5(5) . . ?
C5 C6 H6 119.8 . . ?
C17 C16 C13 115.2(5) . . ?
C29 C16 C17 123.2(5) . . ?
C29 C16 C13 121.6(5) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 C38 120.6(6) . . ?
C36 C37 H37 119.7 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C15 C14 C13 120.7(5) . . ?
N4 C36 C37 123.6(5) . . ?
N4 C36 H36 118.2 . . ?
C37 C36 H36 118.2 . . ?
C34 C35 C30 120.2(6) . . ?
C34 C35 H35 119.9 . . ?
C30 C35 H35 119.9 . . ?
C14 C13 C16 121.5(5) . . ?
C12 C13 C16 120.1(5) . . ?
C12 C13 C14 118.4(5) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.4(6) . . ?
C13 C12 H12 119.3 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(6) . . ?
C19 C18 H18 119.9 . . ?
C28 C23 H23 119.2 . . ?
C24 C23 C28 121.5(6) . . ?
C24 C23 H23 119.2 . . ?
C10 C15 H15 119.5 . . ?
C14 C15 C10 120.9(5) . . ?
C14 C15 H15 119.5 . . ?
C22 C21 H21 119.6 . . ?
C20 C21 C22 120.7(6) . . ?
C20 C21 H21 119.6 . . ?
C28 C27 H27 120.1 . . ?
C26 C27 C28 119.7(7) . . ?
C26 C27 H27 120.1 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.7(7) . . ?
C26 C25 H25 120.2 . . ?
C21 C20 H20 120.5 . . ?
C21 C20 C19 119.0(6) . . ?
C19 C20 H20 120.5 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.5(6) . . ?
C25 C24 H24 120.2 . . ?
N7 C43 O1 118.3(18) . . ?
C18 C19 C20 121.1(7) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C27 C26 H26 119.1 . . ?
C25 C26 C27 121.8(7) . . ?
C25 C26 H26 119.1 . . ?
C43 N7 C42 122(2) . . ?
C43 N7 C41 106(2) . . ?
C42 N7 C41 132(2) . . ?
O3 C46 C47 113.0(9) . . ?
C45 C44 O2 100.7(11) . . ?
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
Ag2 C3 2.038(6) . ?
Ag2 C4 2.052(6) . ?
Ag1 C2 2.061(6) . ?
Ag1 C1 2.051(6) . ?
Fe1 N1 2.013(4) . ?
Fe1 N6 1.935(5) 1_545 ?
Fe1 N3 1.942(5) . ?
Fe1 N4 2.029(4) 1_655 ?
Fe1 N5 1.944(4) 4_565 ?
Fe1 N2 1.942(5) . ?
N1 C9 1.344(7) . ?
N1 C5 1.335(7) . ?
N6 C4 1.153(7) . ?
N3 C3 1.157(7) . ?
N4 C40 1.337(7) . ?
N4 C36 1.341(7) . ?
N5 C2 1.146(7) . ?
N2 C1 1.144(7) . ?
C7 C8 1.397(8) . ?
C7 C10 1.493(7) . ?
C7 C6 1.391(8) . ?
C9 H9 0.9500 . ?
C9 C8 1.384(7) . ?
C38 C33 1.488(7) . ?
C38 C39 1.385(8) . ?
C38 C37 1.390(8) . ?
C17 C22 1.410(8) . ?
C17 C16 1.484(8) . ?
C17 C18 1.390(8) . ?
C40 H40 0.9500 . ?
C40 C39 1.392(8) . ?
C33 C32 1.398(8) . ?
C33 C34 1.396(8) . ?
C32 H32 0.9500 . ?
C32 C31 1.397(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(7) . ?
C8 H8 0.9500 . ?
C39 H39 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.390(7) . ?
C10 C11 1.394(8) . ?
C10 C15 1.395(8) . ?
C28 C29 1.493(8) . ?
C28 C23 1.394(8) . ?
C28 C27 1.400(9) . ?
C29 C30 1.493(7) . ?
C29 C16 1.363(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(7) . ?
C30 C31 1.382(8) . ?
C30 C35 1.391(8) . ?
C22 H22 0.9500 . ?
C22 C21 1.377(9) . ?
C31 H31 0.9500 . ?
C6 H6 0.9500 . ?
C16 C13 1.503(7) . ?
C37 H37 0.9500 . ?
C37 C36 1.380(8) . ?
C14 H14 0.9500 . ?
C14 C13 1.393(8) . ?
C14 C15 1.391(7) . ?
C36 H36 0.9500 . ?
C35 H35 0.9500 . ?
C13 C12 1.378(8) . ?
C12 H12 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.379(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(9) . ?
C15 H15 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.374(10) . ?
C27 H27 0.9500 . ?
C27 C26 1.378(10) . ?
C25 H25 0.9500 . ?
C25 C24 1.368(9) . ?
C25 C26 1.370(10) . ?
C20 H20 0.9500 . ?
C20 C19 1.389(10) . ?
C24 H24 0.9500 . ?
O1 C43 1.39(3) . ?
C43 N7 1.31(3) . ?
C19 H19 0.9500 . ?
C26 H26 0.9500 . ?
N7 C42 1.410(17) . ?
N7 C41 1.43(2) . ?
O3 C46 1.423(11) . ?
O2 C44 1.690(15) . ?
C46 C47 1.513(15) . ?
C44 C45 1.339(18) . ?
