#------------------------------------------------------------------------------
#$Date: 2023-11-11 02:16:21 +0200 (Sat, 11 Nov 2023) $
#$Revision: 287531 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/44/7714450.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_7714450
loop_
_publ_author_name
'Yan, Fei-Fei'
'Liu, Dan'
'Cai, Rui'
'Zhao, Liang'
'Mao, Pan-Dong'
'Sun, Hui-Ying'
'Meng, Yin-Shan'
'Liu, Tao'
_publ_section_title
;
 Simultaneous Magneto-dielectric Transition in a Fluorescent Hofmann-type
 Coordination Polymer
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03186A
_journal_year                    2023
_chemical_formula_moiety         '0.5(C152 H100 Ag4 Fe2 N16), 2(C2 H6 O)'
_chemical_formula_sum            'C80 H62 Ag2 Fe N8 O2'
_chemical_formula_weight         1438.96
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-11-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-11-16 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.833(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.798(4)
_cell_length_b                   10.5908(11)
_cell_length_c                   21.157(3)
_cell_measurement_reflns_used    7513
_cell_measurement_temperature    298
_cell_measurement_theta_max      23.916
_cell_measurement_theta_min      2.500
_cell_volume                     6763.9(14)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5941
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.476
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1348 before and 0.0680 after correction. The Ratio of minimum to maximum transmission is 0.7867. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       block
_exptl_crystal_F_000             2936
_refine_diff_density_max         2.454
_refine_diff_density_min         -1.742
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5941
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1134P)²+52.3481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2266
_refine_ls_wR_factor_ref         0.2493
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4134
_reflns_number_total             5941
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03186a2.cif
_cod_data_source_block           298K
_cod_original_cell_volume        6763.7(14)
_cod_database_code               7714450
_shelx_shelxl_version_number     2016/6
_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. Twinned data refinement
 Scales: 0.647(8)
 0.353(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 H1-N5
 2.4 with sigma of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27),
  C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37),
 C38(H38), C39(H39)
4.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C)
4.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 1.000000 0.500000 1.000000 0.0614(4) Uani 1 2 d S T P . .
Ag2 Ag 1.000000 0.97224(8) 0.750000 0.0740(4) Uani 1 2 d S T P . .
Fe1 Fe 1.000000 0.47333(11) 0.750000 0.0254(3) Uani 1 2 d S T P . .
N1 N 0.9270(2) 0.4693(5) 0.6952(3) 0.0393(14) Uani 1 1 d . . . . .
N2 N 1.000000 0.6726(8) 0.750000 0.041(2) Uani 1 2 d S T P . .
N3 N 1.0033(2) 0.4768(7) 0.8505(5) 0.061(2) Uani 1 1 d . . . . .
N4 N 1.000000 1.2713(9) 0.750000 0.051(2) Uani 1 2 d S T P . .
N5 N 0.6536(4) -0.4266(11) 0.7428(6) 0.098(3) Uani 1 1 d D . . . .
C1 C 1.0028(3) 0.4769(8) 0.9102(6) 0.065(3) Uani 1 1 d . . . . .
C2 C 1.000000 0.7792(12) 0.750000 0.056(3) Uani 1 2 d S T P . .
C3 C 1.000000 1.1651(12) 0.750000 0.063(3) Uani 1 2 d S T P . .
C4 C 0.9039(3) 0.5359(7) 0.7201(5) 0.0467(18) Uani 1 1 d . . . . .
H4 H 0.919206 0.593733 0.757525 0.056 Uiso 1 1 calc R . . . .
C5 C 0.8603(3) 0.5231(8) 0.6939(5) 0.051(2) Uani 1 1 d . . . . .
H5 H 0.846179 0.572038 0.712848 0.062 Uiso 1 1 calc R . . . .
C6 C 0.8356(3) 0.4360(8) 0.6380(4) 0.0466(19) Uani 1 1 d . . . . .
C7 C 0.8582(3) 0.3728(9) 0.6104(5) 0.055(2) Uani 1 1 d . . . . .
H7 H 0.843356 0.317525 0.571408 0.066 Uiso 1 1 calc R . . . .
C8 C 0.9031(3) 0.3915(9) 0.6406(4) 0.051(2) Uani 1 1 d . . . . .
H8 H 0.917663 0.345977 0.621264 0.061 Uiso 1 1 calc R . . . .
C9 C 0.7886(2) 0.4078(8) 0.6133(4) 0.0477(19) Uani 1 1 d . . . . .
C10 C 0.7717(3) 0.2843(9) 0.5915(5) 0.054(2) Uani 1 1 d . . . . .
H10 H 0.789735 0.222009 0.589060 0.064 Uiso 1 1 calc R . . . .
C11 C 0.7292(3) 0.2546(8) 0.5740(5) 0.050(2) Uani 1 1 d . . . . .
H11 H 0.718769 0.173106 0.558404 0.060 Uiso 1 1 calc R . . . .
C12 C 0.7012(3) 0.3424(8) 0.5788(4) 0.051(2) Uani 1 1 d . . . . .
C13 C 0.7174(3) 0.4641(9) 0.5992(5) 0.057(2) Uani 1 1 d . . . . .
H13 H 0.699053 0.525672 0.601482 0.068 Uiso 1 1 calc R . . . .
C14 C 0.7597(3) 0.4961(8) 0.6162(5) 0.054(2) Uani 1 1 d . . . . .
H14 H 0.769384 0.578677 0.630068 0.064 Uiso 1 1 calc R . . . .
C15 C 0.6569(3) 0.3048(8) 0.5676(5) 0.051(2) Uani 1 1 d . . . . .
C16 C 0.6205(3) 0.3807(8) 0.5344(5) 0.052(2) Uani 1 1 d . . . . .
C17 C 0.6180(3) 0.4909(9) 0.4896(6) 0.063(3) Uani 1 1 d . . . . .
C18 C 0.6234(4) 0.4748(10) 0.4299(6) 0.075(3) Uani 1 1 d . . . . .
H18 H 0.629461 0.394312 0.419496 0.091 Uiso 1 1 calc R . . . .
C19 C 0.6202(4) 0.5740(15) 0.3844(7) 0.095(4) Uani 1 1 d . . . . .
H19 H 0.623347 0.560435 0.343737 0.115 Uiso 1 1 calc R . . . .
C20 C 0.6123(4) 0.6935(15) 0.4017(8) 0.103(4) Uani 1 1 d . . . . .
H20 H 0.611029 0.762475 0.373552 0.123 Uiso 1 1 calc R . . . .
C21 C 0.6063(4) 0.7100(10) 0.4601(8) 0.092(4) Uani 1 1 d . . . . .
H21 H 0.600766 0.790462 0.471261 0.110 Uiso 1 1 calc R . . . .
C22 C 0.6085(3) 0.6092(10) 0.5029(6) 0.073(3) Uani 1 1 d . . . . .
H22 H 0.603307 0.622239 0.541519 0.088 Uiso 1 1 calc R . . . .
C23 C 0.5812(3) 0.3591(9) 0.5423(6) 0.061(2) Uani 1 1 d . . . . .
C24 C 0.5856(4) 0.3453(10) 0.6106(7) 0.078(3) Uani 1 1 d . . . . .
H24 H 0.613772 0.348581 0.651245 0.094 Uiso 1 1 calc R . . . .
C25 C 0.5502(5) 0.3271(12) 0.6208(10) 0.106(5) Uani 1 1 d . . . . .
H25 H 0.554988 0.317525 0.667929 0.127 Uiso 1 1 calc R . . . .
C26 C 0.5083(5) 0.3227(12) 0.5640(12) 0.103(5) Uani 1 1 d . . . . .
C27 C 0.5016(4) 0.3359(12) 0.4942(10) 0.105(5) Uani 1 1 d . . . . .
H27 H 0.473076 0.330314 0.454484 0.126 Uiso 1 1 calc R . . . .
C28 C 0.5380(3) 0.3579(9) 0.4828(7) 0.080(3) Uani 1 1 d . . . . .
H28 H 0.533160 0.371336 0.435904 0.096 Uiso 1 1 calc R . . . .
C29 C 0.6546(3) 0.1784(8) 0.5969(4) 0.049(2) Uani 1 1 d . . . . .
C30 C 0.6885(3) 0.1351(9) 0.6637(5) 0.058(2) Uani 1 1 d . . . . .
H30 H 0.712224 0.188628 0.691286 0.070 Uiso 1 1 calc R . . . .
C31 C 0.6885(3) 0.0170(9) 0.6908(5) 0.061(2) Uani 1 1 d . . . . .
H31 H 0.712923 -0.009721 0.733975 0.073 Uiso 1 1 calc R . . . .
C32 C 0.6524(3) -0.0622(9) 0.6542(5) 0.056(2) Uani 1 1 d . . . . .
C33 C 0.6177(3) -0.0186(9) 0.5896(6) 0.063(3) Uani 1 1 d . . . . .
H33 H 0.592339 -0.068049 0.565375 0.076 Uiso 1 1 calc R . . . .
C34 C 0.6190(3) 0.0967(9) 0.5590(5) 0.055(2) Uani 1 1 d . . . . .
H34 H 0.596022 0.119237 0.513171 0.066 Uiso 1 1 calc R . . . .
C35 C 0.6515(3) -0.1883(9) 0.6831(5) 0.063(2) Uani 1 1 d . . . . .
C36 C 0.6883(4) -0.2672(11) 0.7097(6) 0.080(3) Uani 1 1 d . . . . .
H36 H 0.713365 -0.242516 0.707843 0.096 Uiso 1 1 calc R . . . .
C37 C 0.6870(5) -0.3826(12) 0.7388(7) 0.096(4) Uani 1 1 d . . . . .
H37 H 0.712248 -0.432810 0.757039 0.115 Uiso 1 1 calc R . . . .
C38 C 0.6171(5) -0.3512(12) 0.7153(7) 0.092(4) Uani 1 1 d . . . . .
H38 H 0.592363 -0.380235 0.716932 0.110 Uiso 1 1 calc R . . . .
C39 C 0.6148(3) -0.2344(11) 0.6851(6) 0.073(3) Uani 1 1 d . . . . .
H39 H 0.588950 -0.186907 0.666183 0.088 Uiso 1 1 calc R . . . .
O1 O 0.7100(6) -0.6673(11) 0.8281(8) 0.168(5) Uani 1 1 d . . . . .
H1 H 0.698168 -0.609138 0.799165 0.252 Uiso 1 1 calc DGR . . . .
C40 C 0.7307(7) -0.618(2) 0.9027(12) 0.165(8) Uani 1 1 d . . . . .
H40A H 0.725802 -0.528012 0.901381 0.198 Uiso 1 1 calc R . . . .
H40B H 0.716996 -0.657418 0.928071 0.198 Uiso 1 1 calc R . . . .
C41 C 0.7760(7) -0.6426(19) 0.9406(12) 0.157(7) Uani 1 1 d . . . . .
H41A H 0.788624 -0.620290 0.910749 0.236 Uiso 1 1 calc GR . . . .
H41B H 0.780948 -0.730748 0.952562 0.236 Uiso 1 1 calc GR . . . .
H41C H 0.789780 -0.593527 0.984552 0.236 Uiso 1 1 calc GR . . . .
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
C1 Ag1 C1 180.0(5) . 5_767 ?
C3 Ag2 C2 180.0 . . ?
N1 Fe1 N1 177.8(3) 2_756 . ?
N2 Fe1 N1 91.11(15) . . ?
N2 Fe1 N1 91.11(16) . 2_756 ?
N2 Fe1 N4 180.0 . 1_545 ?
N3 Fe1 N1 90.0(3) . 2_756 ?
N3 Fe1 N1 90.0(3) 2_756 . ?
N3 Fe1 N1 90.1(3) . . ?
N3 Fe1 N1 90.1(3) 2_756 2_756 ?
N3 Fe1 N2 89.0(2) . . ?
N3 Fe1 N2 89.0(2) 2_756 . ?
N3 Fe1 N3 178.0(4) 2_756 . ?
N3 Fe1 N4 91.0(2) 2_756 1_545 ?
N3 Fe1 N4 91.0(2) . 1_545 ?
N4 Fe1 N1 88.89(16) 1_545 . ?
N4 Fe1 N1 88.89(15) 1_545 2_756 ?
C4 N1 Fe1 122.4(5) . . ?
C8 N1 Fe1 122.1(5) . . ?
C8 N1 C4 115.1(7) . . ?
C2 N2 Fe1 180.0 . . ?
C1 N3 Fe1 176.5(7) . . ?
C3 N4 Fe1 180.0 . 1_565 ?
C37 N5 C38 116.0(11) . . ?
N3 C1 Ag1 172.6(8) . . ?
N2 C2 Ag2 180.0 . . ?
N4 C3 Ag2 180.0 . . ?
N1 C4 H4 118.1 . . ?
C5 C4 N1 123.7(8) . . ?
C5 C4 H4 118.1 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(8) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C9 122.3(8) . . ?
C7 C6 C5 116.3(8) . . ?
C7 C6 C9 121.4(8) . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.4(8) . . ?
C8 C7 H7 120.3 . . ?
N1 C8 C7 124.9(8) . . ?
N1 C8 H8 117.5 . . ?
C7 C8 H8 117.5 . . ?
C10 C9 C6 120.6(7) . . ?
C14 C9 C6 122.9(8) . . ?
C14 C9 C10 116.3(7) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(8) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.9(8) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 117.2(8) . . ?
C11 C12 C15 121.1(8) . . ?
C13 C12 C15 121.6(8) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.8(8) . . ?
C14 C13 H13 119.1 . . ?
C9 C14 H14 119.2 . . ?
C13 C14 C9 121.6(8) . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C12 123.1(8) . . ?
C16 C15 C29 121.1(8) . . ?
C29 C15 C12 115.9(7) . . ?
C15 C16 C17 122.6(8) . . ?
C15 C16 C23 121.7(8) . . ?
C23 C16 C17 115.7(8) . . ?
C18 C17 C16 120.0(9) . . ?
C22 C17 C16 122.4(10) . . ?
C22 C17 C18 117.5(10) . . ?
C17 C18 H18 118.6 . . ?
C17 C18 C19 122.7(11) . . ?
C19 C18 H18 118.6 . . ?
C18 C19 H19 121.1 . . ?
C20 C19 C18 117.7(13) . . ?
C20 C19 H19 121.1 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.9(12) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 120.9(12) . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C21 121.1(12) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C16 120.6(9) . . ?
C24 C23 C28 116.7(10) . . ?
C28 C23 C16 122.6(10) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 C23 122.8(13) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(15) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C27 118.7(13) . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.5(12) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 119.8(13) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C15 121.6(8) . . ?
C30 C29 C34 116.2(8) . . ?
C34 C29 C15 122.2(8) . . ?
C29 C30 H30 118.4 . . ?
C31 C30 C29 123.2(8) . . ?
C31 C30 H30 118.4 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(8) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C35 121.1(8) . . ?
C33 C32 C31 117.1(9) . . ?
C33 C32 C35 121.8(8) . . ?
C32 C33 H33 118.7 . . ?
C32 C33 C34 122.6(8) . . ?
C34 C33 H33 118.7 . . ?
C29 C34 C33 120.2(8) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C32 120.4(9) . . ?
C39 C35 C32 122.7(9) . . ?
C39 C35 C36 116.9(10) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.0(12) . . ?
C37 C36 H36 120.5 . . ?
N5 C37 C36 125.3(13) . . ?
N5 C37 H37 117.3 . . ?
C36 C37 H37 117.3 . . ?
N5 C38 H38 118.3 . . ?
N5 C38 C39 123.4(12) . . ?
C39 C38 H38 118.3 . . ?
C35 C39 H39 120.3 . . ?
C38 C39 C35 119.3(11) . . ?
C38 C39 H39 120.3 . . ?
C40 O1 H1 109.5 . . ?
O1 C40 H40A 109.4 . . ?
O1 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 O1 111(2) . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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 C1 1.966(12) . ?
Ag1 C1 1.966(12) 5_767 ?
Ag2 C2 2.045(13) . ?
Ag2 C3 2.042(13) . ?
Fe1 N1 2.205(6) 2_756 ?
Fe1 N1 2.205(6) . ?
Fe1 N2 2.110(8) . ?
Fe1 N3 2.073(9) 2_756 ?
Fe1 N3 2.073(9) . ?
Fe1 N4 2.140(9) 1_545 ?
N1 C4 1.360(10) . ?
N1 C8 1.323(10) . ?
N2 C2 1.129(14) . ?
N3 C1 1.270(15) . ?
N4 C3 1.125(15) . ?
N5 C37 1.294(16) . ?
N5 C38 1.363(16) . ?
C4 H4 0.9300 . ?
C4 C5 1.338(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.406(12) . ?
C6 C7 1.365(12) . ?
C6 C9 1.481(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.414(12) . ?
C9 C14 1.397(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.371(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(12) . ?
C12 C13 1.386(12) . ?
C12 C15 1.495(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.363(11) . ?
C15 C29 1.493(12) . ?
C16 C17 1.478(13) . ?
C16 C23 1.475(12) . ?
C17 C18 1.378(16) . ?
C17 C22 1.361(14) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(17) . ?
C19 H19 0.9300 . ?
C19 C20 1.38(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.361(19) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(15) . ?
C23 C28 1.401(13) . ?
C24 H24 0.9300 . ?
C24 C25 1.366(15) . ?
C25 H25 0.9300 . ?
C25 C26 1.35(2) . ?
C26 C27 1.38(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.423(17) . ?
C28 H28 0.9300 . ?
C29 C30 1.392(11) . ?
C29 C34 1.392(12) . ?
C30 H30 0.9300 . ?
C30 C31 1.376(12) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(12) . ?
C32 C33 1.377(13) . ?
C32 C35 1.476(13) . ?
C33 H33 0.9300 . ?
C33 C34 1.393(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.392(14) . ?
C35 C39 1.387(14) . ?
C36 H36 0.9300 . ?
C36 C37 1.378(16) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.377(16) . ?
C39 H39 0.9300 . ?
O1 H1 0.8200 . ?
O1 C40 1.47(2) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.39(2) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
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
Fe1 N1 C4 C5 -171.1(6) . . . . ?
Fe1 N1 C8 C7 171.3(7) . . . . ?
N1 C4 C5 C6 0.7(13) . . . . ?
N5 C38 C39 C35 -1.1(19) . . . . ?
C4 N1 C8 C7 -1.7(12) . . . . ?
C4 C5 C6 C7 -3.5(13) . . . . ?
C4 C5 C6 C9 172.7(8) . . . . ?
C5 C6 C7 C8 3.7(13) . . . . ?
C5 C6 C9 C10 -144.1(9) . . . . ?
C5 C6 C9 C14 29.9(13) . . . . ?
C6 C7 C8 N1 -1.1(14) . . . . ?
C6 C9 C10 C11 174.9(8) . . . . ?
C6 C9 C14 C13 -174.0(8) . . . . ?
C7 C6 C9 C10 31.9(12) . . . . ?
C7 C6 C9 C14 -154.1(9) . . . . ?
C8 N1 C4 C5 1.9(12) . . . . ?
C9 C6 C7 C8 -172.6(8) . . . . ?
C9 C10 C11 C12 -2.0(14) . . . . ?
C10 C9 C14 C13 0.3(13) . . . . ?
C10 C11 C12 C13 2.7(14) . . . . ?
C10 C11 C12 C15 -173.0(8) . . . . ?
C11 C12 C13 C14 -1.9(14) . . . . ?
C11 C12 C15 C16 -144.2(9) . . . . ?
C11 C12 C15 C29 37.1(12) . . . . ?
C12 C13 C14 C9 0.5(15) . . . . ?
C12 C15 C16 C17 16.5(14) . . . . ?
C12 C15 C16 C23 -162.2(8) . . . . ?
C12 C15 C29 C30 40.1(12) . . . . ?
C12 C15 C29 C34 -139.4(8) . . . . ?
C13 C12 C15 C16 40.4(13) . . . . ?
C13 C12 C15 C29 -138.3(9) . . . . ?
C14 C9 C10 C11 0.4(13) . . . . ?
C15 C12 C13 C14 173.7(9) . . . . ?
C15 C16 C17 C18 58.2(13) . . . . ?
C15 C16 C17 C22 -124.9(11) . . . . ?
C15 C16 C23 C24 51.2(13) . . . . ?
C15 C16 C23 C28 -132.1(10) . . . . ?
C15 C29 C30 C31 -177.0(9) . . . . ?
C15 C29 C34 C33 -177.8(9) . . . . ?
C16 C15 C29 C30 -138.6(9) . . . . ?
C16 C15 C29 C34 41.9(13) . . . . ?
C16 C17 C18 C19 178.1(10) . . . . ?
C16 C17 C22 C21 -179.9(10) . . . . ?
C16 C23 C24 C25 179.0(10) . . . . ?
C16 C23 C28 C27 179.7(9) . . . . ?
C17 C16 C23 C24 -127.6(10) . . . . ?
C17 C16 C23 C28 49.1(12) . . . . ?
C17 C18 C19 C20 1.5(19) . . . . ?
C18 C17 C22 C21 -2.9(15) . . . . ?
C18 C19 C20 C21 -2(2) . . . . ?
C19 C20 C21 C22 1(2) . . . . ?
C20 C21 C22 C17 2.2(19) . . . . ?
C22 C17 C18 C19 1.1(16) . . . . ?
C23 C16 C17 C18 -123.0(10) . . . . ?
C23 C16 C17 C22 53.9(12) . . . . ?
C23 C24 C25 C26 -0.7(19) . . . . ?
C24 C23 C28 C27 -3.5(15) . . . . ?
C24 C25 C26 C27 1(2) . . . . ?
C25 C26 C27 C28 -2(2) . . . . ?
C26 C27 C28 C23 3.6(18) . . . . ?
C28 C23 C24 C25 2.1(16) . . . . ?
C29 C15 C16 C17 -164.9(8) . . . . ?
C29 C15 C16 C23 16.4(13) . . . . ?
C29 C30 C31 C32 -4.8(16) . . . . ?
C30 C29 C34 C33 2.6(13) . . . . ?
C30 C31 C32 C33 1.6(15) . . . . ?
C30 C31 C32 C35 -178.9(9) . . . . ?
C31 C32 C33 C34 3.6(15) . . . . ?
C31 C32 C35 C36 -45.2(14) . . . . ?
C31 C32 C35 C39 135.2(11) . . . . ?
C32 C33 C34 C29 -5.9(15) . . . . ?
C32 C35 C36 C37 177.7(10) . . . . ?
C32 C35 C39 C38 -177.8(10) . . . . ?
C33 C32 C35 C36 134.2(11) . . . . ?
C33 C32 C35 C39 -45.4(15) . . . . ?
C34 C29 C30 C31 2.5(14) . . . . ?
C35 C32 C33 C34 -175.8(9) . . . . ?
C35 C36 C37 N5 1(2) . . . . ?
C36 C35 C39 C38 2.6(16) . . . . ?
C37 N5 C38 C39 0(2) . . . . ?
C38 N5 C37 C36 0(2) . . . . ?
C39 C35 C36 C37 -2.7(17) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.647(8)
2 0.353(8)
