#------------------------------------------------------------------------------
#$Date: 2025-11-29 22:50:11 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303887 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/40/7064006.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_7064006
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, 2(C2 O), C3 N 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
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2mkl93
_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                 94.834(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.2670(10)
_cell_length_b                   10.5295(4)
_cell_length_c                   20.8347(9)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.01
_cell_measurement_theta_min      2.24
_cell_volume                     4867.5(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      273.15
_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  0.0561
_diffrn_reflns_av_unetI/netI     0.0395
_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       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            64144
_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         26.372
_diffrn_reflns_theta_min         2.141
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6231
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0906 before and 0.0487 after correction.
The Ratio of minimum to maximum transmission is 0.8357.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2004
_refine_diff_density_max         1.765
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         9935
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1096P)²+6.1051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.2072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6188
_reflns_number_total             9935
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj02941d2.cif
_cod_data_source_block           295K
_cod_depositor_comments
'Adding full bibliography for 7064005--7064006.cif.'
_cod_database_code               7064006
_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. Restrained distances
 N7-C45
 1.44 with sigma of 0.02
 C47-O3
 1.382 with sigma of 0.02
 N7-C46
 1.4 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C15(H15), C6(H6), C12(H12), C11(H11), C30(H30), C31(H31), C36(H36),
 C14(H14), C9(H9), C33(H33), C34(H34), C40(H40), C37(H37), C23(H23), C39(H39),
 C25(H25), C8(H8), C29(H29), C19(H19), C22(H22), C26(H26), C27(H27), C21(H21),
 C28(H28), C20(H20)
;
_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 1.36470(3) 1.32646(4) 0.32818(3) 0.0748(2) Uani 1 1 d . . . . .
Ag1 Ag 1.38959(3) 0.72335(7) 0.56934(3) 0.0918(3) Uani 1 1 d . . . . .
Fe1 Fe 1.37990(3) 0.82613(6) 0.32051(3) 0.03584(19) Uani 1 1 d . . . . .
N4 N 0.48013(19) 0.8374(4) 0.3283(2) 0.0481(10) Uani 1 1 d . . . . .
N1 N 1.28029(19) 0.8182(4) 0.3037(2) 0.0508(11) Uani 1 1 d . . . . .
N3 N 1.3715(2) 1.0274(5) 0.3263(2) 0.0546(12) Uani 1 1 d . . . . .
N5 N 1.3858(2) 0.6665(5) 0.7181(2) 0.0579(12) Uani 1 1 d . . . . .
N6 N 1.3804(2) 1.6266(4) 0.3219(2) 0.0565(12) Uani 1 1 d . . . . .
N2 N 1.3816(2) 0.8130(5) 0.4235(2) 0.0635(13) Uani 1 1 d . . . . .
C7 C 0.6063(2) 0.8589(5) 0.3285(3) 0.0495(13) Uani 1 1 d . . . . .
C38 C 1.1530(2) 0.8250(6) 0.2886(3) 0.0573(15) Uani 1 1 d . . . . .
C10 C 0.6723(2) 0.8718(6) 0.3275(3) 0.0560(14) Uani 1 1 d . . . . .
C5 C 0.5157(3) 0.7369(6) 0.3307(4) 0.0672(18) Uani 1 1 d . . . . .
H5 H 0.498293 0.656958 0.333178 0.081 Uiso 1 1 calc R . . . .
C3 C 1.3664(3) 1.1336(5) 0.3279(3) 0.0563(15) Uani 1 1 d . . . . .
C13 C 0.7978(2) 0.9004(6) 0.3211(3) 0.0595(15) Uani 1 1 d . . . . .
C35 C 0.9599(3) 0.8553(6) 0.2742(3) 0.0631(16) Uani 1 1 d . . . . .
C32 C 1.0863(2) 0.8341(6) 0.2829(3) 0.0556(14) Uani 1 1 d . . . . .
C15 C 0.7099(3) 0.7681(6) 0.3237(4) 0.0670(17) Uani 1 1 d . . . . .
H15 H 0.693467 0.686841 0.323494 0.080 Uiso 1 1 calc R . . . .
C24 C 0.8949(3) 0.9913(7) 0.3709(3) 0.0658(16) Uani 1 1 d . . . . .
C6 C 0.5778(3) 0.7449(6) 0.3298(4) 0.074(2) Uani 1 1 d . . . . .
H6 H 0.600377 0.670608 0.329974 0.089 Uiso 1 1 calc R . . . .
C12 C 0.7604(3) 1.0043(6) 0.3274(4) 0.0741(19) Uani 1 1 d . . . . .
H12 H 0.777243 1.085135 0.330690 0.089 Uiso 1 1 calc R . . . .
C4 C 1.3745(3) 1.5210(7) 0.3271(3) 0.0698(17) Uani 1 1 d . . . . .
C18 C 0.8616(3) 0.8095(7) 0.2106(4) 0.0690(18) Uani 1 1 d . . . . .
C17 C 0.8928(2) 0.8643(6) 0.2700(3) 0.0627(16) Uani 1 1 d . . . . .
C11 C 0.6993(3) 0.9908(6) 0.3290(3) 0.0694(18) Uani 1 1 d . . . . .
H11 H 0.675368 1.062815 0.331200 0.083 Uiso 1 1 calc R . . . .
C30 C 0.9929(3) 0.9014(7) 0.2253(4) 0.0684(17) Uani 1 1 d . . . . .
H30 H 0.972892 0.938673 0.189077 0.082 Uiso 1 1 calc R . . . .
C16 C 0.8640(2) 0.9157(6) 0.3182(3) 0.0624(16) Uani 1 1 d . . . . .
C31 C 1.0555(3) 0.8924(7) 0.2301(3) 0.0652(17) Uani 1 1 d . . . . .
H31 H 1.076892 0.925738 0.197525 0.078 Uiso 1 1 calc R . . . .
C36 C 1.2506(3) 0.8900(7) 0.2604(4) 0.078(2) Uani 1 1 d . . . . .
H36 H 1.272769 0.939466 0.233951 0.093 Uiso 1 1 calc R . . . .
C14 C 0.7709(3) 0.7820(6) 0.3202(4) 0.0699(18) Uani 1 1 d . . . . .
H14 H 0.794697 0.709961 0.317241 0.084 Uiso 1 1 calc R . . . .
C9 C 0.5078(3) 0.9484(6) 0.3243(4) 0.083(2) Uani 1 1 d . . . . .
H9 H 0.484154 1.021339 0.321815 0.100 Uiso 1 1 calc R . . . .
C2 C 1.3902(3) 0.6773(7) 0.6659(3) 0.0721(18) Uani 1 1 d . . . . .
C33 C 1.0533(3) 0.7853(7) 0.3296(4) 0.076(2) Uani 1 1 d . . . . .
H33 H 1.072908 0.743559 0.364716 0.092 Uiso 1 1 calc R . . . .
C34 C 0.9911(3) 0.7970(7) 0.3254(4) 0.079(2) Uani 1 1 d . . . . .
H34 H 0.969924 0.764352 0.358371 0.095 Uiso 1 1 calc R . . . .
C40 C 1.2474(3) 0.7468(7) 0.3386(4) 0.076(2) Uani 1 1 d . . . . .
H40 H 1.266996 0.693721 0.369388 0.091 Uiso 1 1 calc R . . . .
C37 C 1.1888(3) 0.8967(8) 0.2515(4) 0.083(2) Uani 1 1 d . . . . .
H37 H 1.170850 0.950432 0.220082 0.100 Uiso 1 1 calc R . . . .
C1 C 1.3862(4) 0.7817(8) 0.4760(4) 0.079(2) Uani 1 1 d . . . . .
C23 C 0.8138(3) 0.8729(8) 0.1762(4) 0.081(2) Uani 1 1 d . . . . .
H23 H 0.801039 0.950880 0.191042 0.097 Uiso 1 1 calc R . . . .
C39 C 1.1845(3) 0.7465(7) 0.3319(4) 0.085(2) Uani 1 1 d . . . . .
H39 H 1.163518 0.692241 0.357228 0.102 Uiso 1 1 calc R . . . .
C25 C 0.9344(3) 1.0875(7) 0.3588(4) 0.0756(19) Uani 1 1 d . . . . .
H25 H 0.942145 1.103890 0.316390 0.091 Uiso 1 1 calc R . . . .
C8 C 0.5683(3) 0.9621(6) 0.3237(4) 0.087(2) Uani 1 1 d . . . . .
H8 H 0.584468 1.042983 0.319861 0.104 Uiso 1 1 calc R . . . .
C29 C 0.8838(3) 0.9700(9) 0.4341(4) 0.095(2) Uani 1 1 d . . . . .
H29 H 0.856695 0.907289 0.444030 0.115 Uiso 1 1 calc R . . . .
C19 C 0.8796(4) 0.6951(8) 0.1873(4) 0.090(2) Uani 1 1 d . . . . .
H19 H 0.912285 0.652888 0.208321 0.108 Uiso 1 1 calc R . . . .
C22 C 0.7854(4) 0.8217(11) 0.1209(5) 0.108(3) Uani 1 1 d . . . . .
H22 H 0.754602 0.866243 0.097925 0.129 Uiso 1 1 calc R . . . .
C26 C 0.9628(4) 1.1602(9) 0.4073(4) 0.095(2) Uani 1 1 d . . . . .
H26 H 0.988741 1.225286 0.397434 0.114 Uiso 1 1 calc R . . . .
C27 C 0.9527(4) 1.1360(11) 0.4697(5) 0.113(3) Uani 1 1 d . . . . .
H27 H 0.972542 1.183042 0.502859 0.135 Uiso 1 1 calc R . . . .
C21 C 0.8023(6) 0.7071(13) 0.1001(6) 0.128(4) Uani 1 1 d . . . . .
H21 H 0.782192 0.671300 0.063570 0.154 Uiso 1 1 calc R . . . .
C28 C 0.9136(5) 1.0431(11) 0.4834(5) 0.125(4) Uani 1 1 d . . . . .
H28 H 0.906312 1.027513 0.525993 0.150 Uiso 1 1 calc R . . . .
C20 C 0.8499(6) 0.6420(11) 0.1332(6) 0.127(4) Uani 1 1 d . . . . .
H20 H 0.861602 0.562933 0.118779 0.152 Uiso 1 1 calc R . . . .
C42 C 0.8794(7) 0.5673(13) 0.4004(7) 0.159(5) Uiso 1 1 d . . . . .
O2 O 0.9135(9) 0.570(2) 0.5213(12) 0.385(11) Uiso 1 1 d . . . . .
C41 C 0.9198(12) 0.569(2) 0.4489(14) 0.275(11) Uiso 1 1 d . . . . .
O1 O 0.7689(6) 0.4777(17) 0.4220(7) 0.278(6) Uiso 1 1 d . . . . .
C44 C 0.7756(12) 0.307(2) 0.4816(14) 0.282(12) Uiso 1 1 d . . . . .
C43 C 0.7778(11) 0.318(2) 0.4203(13) 0.251(10) Uiso 1 1 d . . . . .
N7 N 0.5993(8) 0.7268(15) 0.5007(7) 0.202(5) Uiso 1 1 d D . . . .
O3 O 0.6688(7) 0.6190(16) 0.4771(7) 0.269(6) Uiso 1 1 d D . . . .
C45 C 0.5635(10) 0.836(2) 0.5112(11) 0.250(9) Uiso 1 1 d D . . . .
C46 C 0.5575(10) 0.627(2) 0.5041(11) 0.254(9) Uiso 1 1 d D . . . .
C47 C 0.6554(14) 0.750(2) 0.4900(13) 0.281(12) Uiso 1 1 d 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 172.7(3) . . ?
C1 Ag1 C2 175.6(3) . . ?
N1 Fe1 N4 175.05(17) . 1_655 ?
N3 Fe1 N4 92.02(17) . 1_655 ?
N3 Fe1 N1 87.40(17) . . ?
N3 Fe1 N5 91.92(19) . 4_575 ?
N3 Fe1 N2 90.08(19) . . ?
N5 Fe1 N4 85.77(18) 4_575 1_655 ?
N5 Fe1 N1 89.33(18) 4_575 . ?
N6 Fe1 N4 92.80(17) 1_545 1_655 ?
N6 Fe1 N1 88.17(17) 1_545 . ?
N6 Fe1 N3 173.47(19) 1_545 . ?
N6 Fe1 N5 92.8(2) 1_545 4_575 ?
N6 Fe1 N2 85.5(2) 1_545 . ?
N2 Fe1 N4 89.81(19) . 1_655 ?
N2 Fe1 N1 95.11(19) . . ?
N2 Fe1 N5 175.2(2) . 4_575 ?
C5 N4 Fe1 123.6(4) . 1_455 ?
C5 N4 C9 115.4(5) . . ?
C9 N4 Fe1 120.7(4) . 1_455 ?
C36 N1 Fe1 121.8(4) . . ?
C40 N1 Fe1 122.1(4) . . ?
C40 N1 C36 116.1(5) . . ?
C3 N3 Fe1 178.4(5) . . ?
C2 N5 Fe1 171.9(6) . 4_576 ?
C4 N6 Fe1 171.3(5) . 1_565 ?
C1 N2 Fe1 166.2(6) . . ?
C6 C7 C10 123.3(5) . . ?
C6 C7 C8 114.4(5) . . ?
C8 C7 C10 122.1(5) . . ?
C37 C38 C32 122.8(6) . . ?
C39 C38 C32 122.9(5) . . ?
C39 C38 C37 114.3(6) . . ?
C15 C10 C7 122.4(5) . . ?
C15 C10 C11 116.9(5) . . ?
C11 C10 C7 120.8(5) . . ?
N4 C5 C6 123.1(5) . . ?
N3 C3 Ag2 175.0(5) . . ?
C12 C13 C16 121.5(6) . . ?
C14 C13 C12 116.8(5) . . ?
C14 C13 C16 121.7(5) . . ?
C30 C35 C17 121.5(6) . . ?
C34 C35 C17 120.8(6) . . ?
C34 C35 C30 117.6(6) . . ?
C31 C32 C38 121.1(5) . . ?
C33 C32 C38 120.9(6) . . ?
C33 C32 C31 118.0(5) . . ?
C14 C15 C10 121.6(6) . . ?
C25 C24 C16 121.6(6) . . ?
C29 C24 C16 120.8(6) . . ?
C29 C24 C25 117.5(7) . . ?
C7 C6 C5 121.5(6) . . ?
C11 C12 C13 121.6(6) . . ?
N6 C4 Ag2 175.1(6) . . ?
C23 C18 C17 121.5(7) . . ?
C19 C18 C17 120.4(7) . . ?
C19 C18 C23 118.1(7) . . ?
C18 C17 C35 114.8(6) . . ?
C16 C17 C35 121.2(6) . . ?
C16 C17 C18 124.0(5) . . ?
C12 C11 C10 121.4(6) . . ?
C31 C30 C35 120.7(6) . . ?
C24 C16 C13 115.4(5) . . ?
C17 C16 C13 121.3(6) . . ?
C17 C16 C24 123.3(5) . . ?
C32 C31 C30 120.8(6) . . ?
N1 C36 C37 124.3(6) . . ?
C15 C14 C13 121.6(6) . . ?
N4 C9 C8 124.1(6) . . ?
N5 C2 Ag1 170.6(7) . . ?
C32 C33 C34 121.1(6) . . ?
C35 C34 C33 121.8(6) . . ?
N1 C40 C39 123.1(6) . . ?
C36 C37 C38 121.0(6) . . ?
N2 C1 Ag1 176.9(7) . . ?
C22 C23 C18 121.1(8) . . ?
C38 C39 C40 121.2(6) . . ?
C26 C25 C24 122.3(8) . . ?
C9 C8 C7 121.3(6) . . ?
C24 C29 C28 119.9(8) . . ?
C18 C19 C20 120.8(9) . . ?
C21 C22 C23 120.0(10) . . ?
C27 C26 C25 119.6(9) . . ?
C28 C27 C26 119.7(9) . . ?
C22 C21 C20 120.1(11) . . ?
C27 C28 C29 120.9(9) . . ?
C19 C20 C21 119.9(10) . . ?
C42 C41 O2 131(2) . . ?
C44 C43 O1 94(2) . . ?
C46 N7 C45 102(2) . . ?
C47 N7 C45 115.3(19) . . ?
C47 N7 C46 142(2) . . ?
N7 C47 O3 93.8(19) . . ?
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 2.031(6) . ?
Ag2 C4 2.061(7) . ?
Ag1 C2 2.068(7) . ?
Ag1 C1 2.034(7) . ?
Fe1 N4 2.227(4) 1_655 ?
Fe1 N1 2.218(4) . ?
Fe1 N3 2.132(5) . ?
Fe1 N5 2.149(5) 4_575 ?
Fe1 N6 2.101(5) 1_545 ?
Fe1 N2 2.148(5) . ?
N4 C5 1.320(7) . ?
N4 C9 1.326(7) . ?
N1 C36 1.313(8) . ?
N1 C40 1.312(7) . ?
N3 C3 1.125(7) . ?
N5 C2 1.107(8) . ?
N6 C4 1.125(8) . ?
N2 C1 1.139(8) . ?
C7 C10 1.478(7) . ?
C7 C6 1.360(8) . ?
C7 C8 1.376(8) . ?
C38 C32 1.483(8) . ?
C38 C37 1.380(9) . ?
C38 C39 1.372(9) . ?
C10 C15 1.383(8) . ?
C10 C11 1.388(9) . ?
C5 C6 1.386(8) . ?
C13 C12 1.387(8) . ?
C13 C16 1.490(8) . ?
C13 C14 1.383(9) . ?
C35 C17 1.494(8) . ?
C35 C30 1.392(9) . ?
C35 C34 1.369(9) . ?
C32 C31 1.390(9) . ?
C32 C33 1.369(9) . ?
C15 C14 1.375(8) . ?
C24 C16 1.478(9) . ?
C24 C25 1.379(9) . ?
C24 C29 1.378(10) . ?
C12 C11 1.373(8) . ?
C18 C17 1.485(10) . ?
C18 C23 1.400(10) . ?
C18 C19 1.372(10) . ?
C17 C16 1.348(9) . ?
C30 C31 1.392(8) . ?
C36 C37 1.374(8) . ?
C9 C8 1.358(8) . ?
C33 C34 1.386(9) . ?
C40 C39 1.397(9) . ?
C23 C22 1.377(12) . ?
C25 C26 1.378(11) . ?
C29 C28 1.404(12) . ?
C19 C20 1.376(14) . ?
C22 C21 1.346(14) . ?
C26 C27 1.364(13) . ?
C27 C28 1.357(13) . ?
C21 C20 1.396(16) . ?
C42 C41 1.29(3) . ?
O2 C41 1.53(3) . ?
O1 C43 1.69(2) . ?
C44 C43 1.29(3) . ?
N7 C45 1.429(16) . ?
N7 C46 1.412(16) . ?
N7 C47 1.31(3) . ?
O3 C47 1.443(16) . ?
