#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:16:19 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290173 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/49/7714968.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_7714968
loop_
_publ_author_name
'Jia, Shuwen'
'Shang, Mengjia'
'Jin, Sai'
'Zhu, Xinrui'
'Cai, Yuanyuan'
'Li, Dongfeng'
_publ_section_title
;
 Electron transfer coupled spin transition in cyano-bridged mixed-valence
 {FeIII2FeII2} molecular squares.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2807
_journal_page_last               2814
_journal_paper_doi               10.1039/d3dt03208f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C96 H88 B2 Fe4 N26, 2(Cl O4)'
_chemical_formula_sum            'C96 H88 B2 Cl2 Fe4 N26 O8'
_chemical_formula_weight         2049.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-12-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-12-28 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                111.488(5)
_cell_angle_beta                 93.295(5)
_cell_angle_gamma                106.620(4)
_cell_formula_units_Z            1
_cell_length_a                   10.9642(12)
_cell_length_b                   15.8155(19)
_cell_length_c                   17.507(2)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      56.98
_cell_measurement_theta_min      2.40
_cell_volume                     2661.6(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45600
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        51.244
_diffrn_reflns_theta_max         51.244
_diffrn_reflns_theta_min         2.400
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.611
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.4462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1632 before and 0.0732 after correction.
The Ratio of minimum to maximum transmission is 0.5940.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       block
_exptl_crystal_F_000             1058
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         8737
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0384
_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)+(0.0589P)²+1.2406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1074
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7559
_reflns_number_total             8737
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03208f2.cif
_cod_data_source_block           1-8CH3OH-100K
_cod_depositor_comments
'Adding full bibliography for 7714965--7714970.cif.'
_cod_database_code               7714968
_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_max   0.692
_shelx_estimated_absorpt_t_min   0.632
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 Cl1A-O1A = Cl1A-O4A = Cl1A-O2A = Cl1A-O3A
 1.5 with sigma of 0.02
 Cl1-O4 = Cl1-O2 = Cl1-O3 = Cl1-O1
 1.5 with sigma of 0.02
 O1A-O2A \\sim O4A-O3A \\sim O1A-O3A \\sim O4A-O2A \\sim O1A-O4A \\sim O2A-O3A
 with sigma of 0.04
 Cl1A-O1A \\sim Cl1A-O4A \\sim Cl1A-O2A \\sim Cl1A-O3A
 with sigma of 0.02
 O4-O3 \\sim O2-O1 \\sim O4-O1 \\sim O2-O3 \\sim O4-O2 \\sim O3-O1
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O4A) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C28A) \\sim Ueq,
Uanis(C29A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24A) \\sim Ueq, Uanis(C28A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl1A) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(O3A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C28A) \\sim Ueq, Uanis(C23A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O1A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C26A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H19C)=Sof(H19D)=Sof(C22A)=Sof(H22A)=Sof(C27A)=Sof(H27A)=Sof(C24A)=
 Sof(H24A)=Sof(C29A)=Sof(H29A)=Sof(C28A)=Sof(C23A)=Sof(C25A)=Sof(H25A)=
 Sof(C26A)=Sof(H26A)=Sof(C21A)=Sof(H21A)=Sof(C20A)=1-FVAR(1)
 Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(C27)=Sof(C22)=Sof(C29)=Sof(H29)=Sof(C21)=
 Sof(H21)=Sof(C28)=Sof(H28)=Sof(C26)=Sof(H26)=Sof(C25)=Sof(H25)=Sof(C24)=
 Sof(H24)=Sof(C23)=Sof(H23)=FVAR(1)
 Sof(O4A)=Sof(Cl1A)=Sof(O3A)=Sof(O2A)=Sof(O1A)=1-FVAR(2)
 Sof(Cl1)=Sof(O2)=Sof(O4)=Sof(O3)=Sof(O1)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 B1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C19(H19A,H19B), C19(H19C,H19D), C18(H18A,
 H18B), C38(H38A,H38B), C37(H37A,H37B)
5.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C5(H5), C7(H7), C48(H48), C32(H32), C40(H40), C43(H43),
 C4(H4), C41(H41), C33(H33), C35(H35), C16(H16), C6(H6), C34(H34), C15(H15),
 C44(H44), C46(H46), C8(H8), C45(H45), C10(H10), C12(H12), C9(H9), C29(H29),
 C21(H21), C11(H11), C28(H28), C26(H26), C25(H25), C24(H24), C23(H23),
 C22A(H22A), C27A(H27A), C24A(H24A), C29A(H29A), C25A(H25A), C26A(H26A),
 C21A(H21A)
;
_platon_squeeze_special_details
;
A solvent mask was calculated and 131 electrons were 
found in a volume of 538Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
8[CH3OH], 2[] per Formula Unit 
which account for 144 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Fe1 Fe 0.33514(3) 0.66953(2) 0.00981(2) 0.02034(11) Uani 1 1 d . . . . .
Fe2 Fe 0.68785(3) 0.65472(2) 0.19118(2) 0.02084(11) Uani 1 1 d . . . . .
Cl1 Cl 0.3773(2) 0.23543(14) 0.39131(15) 0.0688(7) Uani 0.703(6) 1 d D . P A 1
N9 N 0.85471(19) 0.74793(14) 0.17133(12) 0.0256(4) Uani 1 1 d . . . . .
N1 N 0.30264(19) 0.46324(14) -0.10050(13) 0.0260(4) Uani 1 1 d . . . . .
N2 N 0.56648(19) 0.68473(14) 0.12382(12) 0.0244(4) Uani 1 1 d . . . . .
N10 N 0.53149(18) 0.58126(13) 0.23617(12) 0.0228(4) Uani 1 1 d . . . . .
N4 N 0.36233(18) 0.80967(13) 0.07297(12) 0.0231(4) Uani 1 1 d . . . . .
N11 N 0.3510(2) 0.86539(14) 0.03121(13) 0.0294(5) Uani 1 1 d . . . . .
N7 N 0.73063(19) 0.79368(14) 0.30089(12) 0.0259(4) Uani 1 1 d . . . . .
N8 N 0.78870(18) 0.62156(14) 0.28551(12) 0.0251(4) Uani 1 1 d . . . . .
N5 N 0.1753(2) 0.66272(14) -0.05773(12) 0.0271(5) Uani 1 1 d . . . . .
N3 N 0.1655(2) 0.61674(15) 0.13101(13) 0.0296(5) Uani 1 1 d . . . . .
N6 N 0.4372(2) 0.70737(14) -0.07017(13) 0.0296(5) Uani 1 1 d . . . . .
N12 N 0.1784(2) 0.73619(15) -0.08252(13) 0.0332(5) Uani 1 1 d . . . . .
N13 N 0.4094(2) 0.76924(15) -0.09996(13) 0.0365(5) Uani 1 1 d . . . . .
C3 C 0.2301(2) 0.63565(16) 0.08524(15) 0.0235(5) Uani 1 1 d . . . . .
C1 C 0.3125(2) 0.54079(17) -0.05495(14) 0.0222(5) Uani 1 1 d . . . . .
C17 C 0.5628(2) 0.53375(17) 0.28052(15) 0.0259(5) Uani 1 1 d . . . . .
C39 C 0.6358(2) 0.90865(18) 0.40391(15) 0.0290(6) Uani 1 1 d . . . . .
C36 C 0.8743(2) 0.84336(17) 0.21158(15) 0.0274(5) Uani 1 1 d . . . . .
C2 C 0.4794(2) 0.67907(16) 0.07814(15) 0.0227(5) Uani 1 1 d . . . . .
C30 C 0.8025(2) 0.70016(19) 0.36870(15) 0.0298(6) Uani 1 1 d . . . . .
H30A H 0.871623 0.702039 0.408844 0.036 Uiso 1 1 calc R U . . .
H30B H 0.720456 0.687564 0.390131 0.036 Uiso 1 1 calc R U . . .
C31 C 0.8359(2) 0.79624(18) 0.36064(15) 0.0308(6) Uani 1 1 d . . . . .
H31A H 0.846038 0.848426 0.415921 0.037 Uiso 1 1 calc R U . . .
H31B H 0.918784 0.809480 0.340311 0.037 Uiso 1 1 calc R U . . .
C19 C 0.9179(2) 0.61020(19) 0.26897(16) 0.0283(6) Uani 1 1 d . . . . .
H19A H 0.982116 0.674808 0.283863 0.034 Uiso 0.805(5) 1 calc R U P B 1
H19B H 0.910054 0.573132 0.208421 0.034 Uiso 0.805(5) 1 calc R U P B 1
H19C H 0.972987 0.668566 0.263410 0.034 Uiso 0.195(5) 1 calc R U P B 2
H19D H 0.904242 0.554761 0.215255 0.034 Uiso 0.195(5) 1 calc R U P B 2
C18 C 0.6985(2) 0.52955(18) 0.28154(16) 0.0273(5) Uani 1 1 d . . . . .
H18A H 0.725526 0.517641 0.330532 0.033 Uiso 1 1 calc R U . . .
H18B H 0.700964 0.475850 0.230513 0.033 Uiso 1 1 calc R U . . .
C13 C 0.4080(2) 0.58209(17) 0.22781(15) 0.0250(5) Uani 1 1 d . . . . .
H13 H 0.383938 0.613467 0.195382 0.030 Uiso 1 1 calc R U . . .
C38 C 0.6155(2) 0.80814(18) 0.34054(16) 0.0292(6) Uani 1 1 d . . . . .
H38A H 0.590043 0.762802 0.368129 0.035 Uiso 1 1 calc R U . . .
H38B H 0.542251 0.790891 0.295731 0.035 Uiso 1 1 calc R U . . .
C47 C 0.7045(2) 1.03079(19) 0.54659(16) 0.0307(6) Uani 1 1 d . . . . .
C14 C 0.3166(2) 0.53902(18) 0.26471(16) 0.0302(6) Uani 1 1 d . . . . .
H14 H 0.230901 0.540756 0.257720 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4007(2) 0.96120(18) 0.16525(17) 0.0322(6) Uani 1 1 d . . . . .
H5 H 0.420553 1.016075 0.216401 0.039 Uiso 1 1 calc R U . . .
C7 C 0.0517(2) 0.60636(19) -0.07575(16) 0.0330(6) Uani 1 1 d . . . . .
H7 H 0.021340 0.549063 -0.066318 0.040 Uiso 1 1 calc R U . . .
C48 C 0.6876(3) 0.93648(19) 0.48588(16) 0.0326(6) Uani 1 1 d . . . . .
H48 H 0.712720 0.892316 0.502732 0.039 Uiso 1 1 calc R U . . .
C32 C 0.9346(2) 0.72129(19) 0.11820(15) 0.0287(6) Uani 1 1 d . . . . .
H32 H 0.923487 0.654783 0.090466 0.034 Uiso 1 1 calc R U . . .
C37 C 0.7810(2) 0.86882(17) 0.26835(16) 0.0304(6) Uani 1 1 d . . . . .
H37A H 0.825178 0.931539 0.315553 0.037 Uiso 1 1 calc R U . . .
H37B H 0.708043 0.875119 0.237305 0.037 Uiso 1 1 calc R U . . .
C40 C 0.5961(2) 0.97457(18) 0.37980(15) 0.0287(6) Uani 1 1 d . . . . .
H40 H 0.562047 0.956242 0.322805 0.034 Uiso 1 1 calc R U . . .
C43 C 0.6719(3) 1.18693(19) 0.58312(17) 0.0347(6) Uani 1 1 d . . . . .
H43 H 0.640213 1.229592 0.567872 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3922(2) 0.86725(17) 0.15417(15) 0.0259(5) Uani 1 1 d . . . . .
H4 H 0.405736 0.847345 0.198068 0.031 Uiso 1 1 calc R U . . .
O2 O 0.3830(5) 0.3112(3) 0.3687(3) 0.0650(13) Uani 0.703(6) 1 d D U P A 1
C41 C 0.6056(2) 1.06383(18) 0.43676(16) 0.0307(6) Uani 1 1 d . . . . .
H41 H 0.575178 1.105590 0.419368 0.037 Uiso 1 1 calc R U . . .
C42 C 0.6606(2) 1.09430(18) 0.52136(15) 0.0286(6) Uani 1 1 d . . . . .
C33 C 1.0321(2) 0.7877(2) 0.10289(16) 0.0334(6) Uani 1 1 d . . . . .
H33 H 1.086463 0.766821 0.064987 0.040 Uiso 1 1 calc R U . . .
C35 C 0.9708(3) 0.91285(19) 0.19932(18) 0.0359(6) Uani 1 1 d . . . . .
H35 H 0.982897 0.979212 0.229096 0.043 Uiso 1 1 calc R U . . .
C16 C 0.4759(3) 0.4904(2) 0.31966(17) 0.0348(6) Uani 1 1 d . . . . .
H16 H 0.501533 0.458855 0.351470 0.042 Uiso 1 1 calc R U . . .
C6 C 0.3739(3) 0.95659(17) 0.08592(17) 0.0324(6) Uani 1 1 d . . . . .
H6 H 0.371845 1.008909 0.071995 0.039 Uiso 1 1 calc R U . . .
C34 C 1.0497(3) 0.8845(2) 0.14307(19) 0.0396(7) Uani 1 1 d . . . . .
H34 H 1.114961 0.930941 0.132321 0.047 Uiso 1 1 calc R U . . .
C15 C 0.3507(3) 0.4931(2) 0.31219(18) 0.0373(6) Uani 1 1 d . . . . .
H15 H 0.289496 0.463993 0.339088 0.045 Uiso 1 1 calc R U . . .
C20 C 0.9690(6) 0.5600(5) 0.3164(4) 0.0262(13) Uani 0.805(5) 1 d . . P B 1
C44 C 0.7279(3) 1.21405(19) 0.66366(17) 0.0351(6) Uani 1 1 d . . . . .
H44 H 0.735723 1.275774 0.704274 0.042 Uiso 1 1 calc R U . . .
C46 C 0.7617(3) 1.0609(2) 0.63038(16) 0.0359(6) Uani 1 1 d . . . . .
H46 H 0.791469 1.018738 0.647524 0.043 Uiso 1 1 calc R U . . .
C8 C -0.0265(3) 0.6439(2) -0.11051(18) 0.0459(8) Uani 1 1 d . . . . .
H8 H -0.117761 0.618382 -0.128206 0.055 Uiso 1 1 calc R U . . .
C27 C 1.0726(4) 0.4670(3) 0.4017(3) 0.0356(11) Uani 0.805(5) 1 d . . P B 1
C45 C 0.7743(3) 1.1510(2) 0.68703(17) 0.0374(6) Uani 1 1 d . . . . .
H45 H 0.815036 1.171464 0.743112 0.045 Uiso 1 1 calc R U . . .
C22 C 1.1127(4) 0.5691(4) 0.4338(3) 0.0347(12) Uani 0.805(5) 1 d . . P B 1
C10 C 0.5299(3) 0.6798(2) -0.10864(19) 0.0448(7) Uani 1 1 d . . . . .
H10 H 0.568257 0.636833 -0.099375 0.054 Uiso 1 1 calc R U . . .
C12 C 0.4839(4) 0.7790(2) -0.1572(2) 0.0554(9) Uani 1 1 d . . . . .
H12 H 0.482468 0.817815 -0.187548 0.067 Uiso 1 1 calc R U . . .
C9 C 0.0559(3) 0.7249(2) -0.11365(18) 0.0460(8) Uani 1 1 d . . . . .
H9 H 0.031529 0.766619 -0.134278 0.055 Uiso 1 1 calc R U . . .
C29 C 0.9319(4) 0.4582(3) 0.2858(3) 0.0306(9) Uani 0.805(5) 1 d . . P B 1
H29 H 0.871545 0.420208 0.234992 0.037 Uiso 0.805(5) 1 calc R U P B 1
C21 C 1.0563(4) 0.6139(4) 0.3904(3) 0.0295(9) Uani 0.805(5) 1 d . . P B 1
H21 H 1.079674 0.682061 0.412953 0.035 Uiso 0.805(5) 1 calc R U P B 1
C11 C 0.5615(4) 0.7234(2) -0.1641(2) 0.0645(11) Uani 1 1 d . . . . .
H11 H 0.623896 0.716144 -0.199350 0.077 Uiso 1 1 calc R U . . .
C28 C 0.9807(3) 0.4131(3) 0.3273(2) 0.0355(10) Uani 0.805(5) 1 d . . P B 1
H28 H 0.952212 0.344793 0.305650 0.043 Uiso 0.805(5) 1 calc R U P B 1
C26 C 1.1344(5) 0.4209(4) 0.4415(3) 0.0414(11) Uani 0.805(5) 1 d . U P B 1
H26 H 1.107063 0.352642 0.420888 0.050 Uiso 0.805(5) 1 calc R U P B 1
B1 B 0.3084(3) 0.8164(2) -0.06454(19) 0.0374(7) Uani 1 1 d . . . . .
H1 H 0.300605 0.863526 -0.088521 0.045 Uiso 1 1 calc R U . . .
C25 C 1.2309(6) 0.4745(5) 0.5077(4) 0.0461(14) Uani 0.805(5) 1 d . . P B 1
H25 H 1.273504 0.443774 0.532427 0.055 Uiso 0.805(5) 1 calc R U P B 1
C24 C 1.2700(4) 0.5771(4) 0.5413(3) 0.0511(12) Uani 0.805(5) 1 d . . P B 1
H24 H 1.337238 0.613943 0.588779 0.061 Uiso 0.805(5) 1 calc R U P B 1
O4 O 0.4637(6) 0.1886(4) 0.3525(3) 0.106(2) Uani 0.703(6) 1 d D . P A 1
C23 C 1.2111(3) 0.6232(3) 0.5056(2) 0.0432(11) Uani 0.805(5) 1 d . . P B 1
H23 H 1.236697 0.691505 0.529102 0.052 Uiso 0.805(5) 1 calc R U P B 1
O3 O 0.4119(7) 0.2715(4) 0.4788(3) 0.118(2) Uani 0.703(6) 1 d D U P A 1
O1 O 0.2507(7) 0.1544(5) 0.3588(6) 0.158(4) Uani 0.703(6) 1 d D . P A 1
C22A C 1.1358(12) 0.6437(14) 0.4681(9) 0.032(4) Uani 0.195(5) 1 d . . P B 2
H22A H 1.186609 0.691746 0.519776 0.039 Uiso 0.195(5) 1 calc R U P B 2
C27A C 1.0312(13) 0.3738(11) 0.3548(9) 0.032(4) Uani 0.195(5) 1 d . . P B 2
H27A H 0.972961 0.324027 0.306658 0.038 Uiso 0.195(5) 1 calc R U P B 2
C24A C 1.2038(16) 0.5191(15) 0.5003(11) 0.036(4) Uani 0.195(5) 1 d . U P B 2
H24A H 1.261577 0.566366 0.549830 0.043 Uiso 0.195(5) 1 calc R U P B 2
C29A C 0.9738(15) 0.5006(16) 0.3202(12) 0.025(4) Uani 0.195(5) 1 d . U P B 2
H29A H 0.916909 0.452989 0.270490 0.029 Uiso 0.195(5) 1 calc R U P B 2
C28A C 1.0420(17) 0.4719(13) 0.3752(12) 0.023(5) Uani 0.195(5) 1 d . U P B 2
C23A C 1.1231(19) 0.5481(15) 0.4478(12) 0.023(6) Uani 0.195(5) 1 d . U P B 2
C25A C 1.193(3) 0.424(2) 0.4760(16) 0.046(6) Uani 0.195(5) 1 d . . P B 2
H25A H 1.246556 0.407178 0.508292 0.056 Uiso 0.195(5) 1 calc R U P B 2
C26A C 1.1069(14) 0.3523(14) 0.4063(10) 0.037(4) Uani 0.195(5) 1 d . U P B 2
H26A H 1.099612 0.287032 0.393454 0.044 Uiso 0.195(5) 1 calc R U P B 2
C21A C 1.0749(15) 0.6694(14) 0.4133(11) 0.029(4) Uani 0.195(5) 1 d . . P B 2
H21A H 1.088170 0.735080 0.424110 0.034 Uiso 0.195(5) 1 calc R U P B 2
C20A C 0.991(2) 0.5940(16) 0.3397(15) 0.016(5) Uani 0.195(5) 1 d . U P B 2
O4A O 0.2760(12) 0.2285(8) 0.4372(7) 0.077(4) Uani 0.297(6) 1 d D U P A 2
Cl1A Cl 0.3337(13) 0.2054(8) 0.3544(8) 0.184(5) Uani 0.297(6) 1 d D U P A 2
O3A O 0.468(2) 0.210(3) 0.375(2) 0.33(2) Uani 0.297(6) 1 d D U P A 2
O2A O 0.230(2) 0.1328(15) 0.2885(11) 0.240(11) Uani 0.297(6) 1 d D U P A 2
O1A O 0.3417(10) 0.2910(6) 0.3408(6) 0.047(2) Uani 0.297(6) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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 Fe1 N5 87.35(8) . . ?
N6 Fe1 N4 87.15(8) . . ?
N6 Fe1 N5 88.52(9) . . ?
C3 Fe1 N4 91.48(9) . . ?
C3 Fe1 N5 88.74(9) . . ?
C3 Fe1 N6 177.00(9) . . ?
C1 Fe1 N4 176.31(9) . . ?
C1 Fe1 N5 91.40(9) . . ?
C1 Fe1 N6 89.34(9) . . ?
C1 Fe1 C3 91.96(10) . . ?
C2 Fe1 N4 90.62(9) . . ?
C2 Fe1 N5 176.56(9) . . ?
C2 Fe1 N6 94.14(9) . . ?
C2 Fe1 C3 88.54(10) . . ?
C2 Fe1 C1 90.80(10) . . ?
N9 Fe2 N10 168.69(7) . . ?
N9 Fe2 N7 76.19(7) . . ?
N9 Fe2 N8 97.56(7) . . ?
N1 Fe2 N9 93.87(8) 2_665 . ?
N1 Fe2 N2 97.53(8) 2_665 . ?
N1 Fe2 N10 95.92(8) 2_665 . ?
N1 Fe2 N7 165.46(8) 2_665 . ?
N1 Fe2 N8 90.10(8) 2_665 . ?
N2 Fe2 N9 92.93(8) . . ?
N2 Fe2 N10 91.39(8) . . ?
N2 Fe2 N7 93.61(7) . . ?
N2 Fe2 N8 166.59(8) . . ?
N10 Fe2 N7 93.12(7) . . ?
N10 Fe2 N8 76.81(7) . . ?
N7 Fe2 N8 80.89(7) . . ?
O2 Cl1 O4 109.5(3) . . ?
O2 Cl1 O3 108.8(3) . . ?
O2 Cl1 O1 114.6(3) . . ?
O4 Cl1 O1 101.5(5) . . ?
O3 Cl1 O4 110.2(4) . . ?
O3 Cl1 O1 112.0(4) . . ?
C36 N9 Fe2 115.29(15) . . ?
C32 N9 Fe2 126.63(17) . . ?
C32 N9 C36 117.8(2) . . ?
C1 N1 Fe2 167.27(19) . 2_665 ?
C2 N2 Fe2 163.74(18) . . ?
C17 N10 Fe2 115.55(15) . . ?
C17 N10 C13 117.9(2) . . ?
C13 N10 Fe2 126.42(16) . . ?
N11 N4 Fe1 120.13(15) . . ?
C4 N4 Fe1 133.28(16) . . ?
C4 N4 N11 106.59(18) . . ?
N4 N11 B1 118.26(19) . . ?
C6 N11 N4 109.8(2) . . ?
C6 N11 B1 131.8(2) . . ?
C31 N7 Fe2 105.40(13) . . ?
C31 N7 C38 112.15(19) . . ?
C38 N7 Fe2 114.77(14) . . ?
C37 N7 Fe2 104.87(14) . . ?
C37 N7 C31 109.85(19) . . ?
C37 N7 C38 109.46(18) . . ?
C30 N8 Fe2 106.93(14) . . ?
C30 N8 C19 111.21(19) . . ?
C19 N8 Fe2 114.34(14) . . ?
C18 N8 Fe2 104.57(14) . . ?
C18 N8 C30 109.92(19) . . ?
C18 N8 C19 109.61(18) . . ?
N12 N5 Fe1 119.37(15) . . ?
C7 N5 Fe1 133.04(18) . . ?
C7 N5 N12 106.7(2) . . ?
N13 N6 Fe1 119.58(16) . . ?
C10 N6 Fe1 133.34(19) . . ?
C10 N6 N13 106.9(2) . . ?
N5 N12 B1 118.4(2) . . ?
C9 N12 N5 108.8(2) . . ?
C9 N12 B1 132.5(2) . . ?
N6 N13 B1 119.0(2) . . ?
C12 N13 N6 109.2(2) . . ?
C12 N13 B1 131.7(2) . . ?
N3 C3 Fe1 178.5(2) . . ?
N1 C1 Fe1 174.1(2) . . ?
N10 C17 C18 114.9(2) . . ?
N10 C17 C16 122.4(2) . . ?
C16 C17 C18 122.7(2) . . ?
C48 C39 C38 120.9(2) . . ?
C48 C39 C40 118.9(2) . . ?
C40 C39 C38 120.2(2) . . ?
N9 C36 C37 115.6(2) . . ?
N9 C36 C35 122.5(2) . . ?
C35 C36 C37 121.9(2) . . ?
N2 C2 Fe1 176.8(2) . . ?
N8 C30 H30A 109.7 . . ?
N8 C30 H30B 109.7 . . ?
N8 C30 C31 109.76(19) . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
N7 C31 C30 109.6(2) . . ?
N7 C31 H31A 109.7 . . ?
N7 C31 H31B 109.7 . . ?
C30 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
N8 C19 H19A 108.6 . . ?
N8 C19 H19B 108.6 . . ?
N8 C19 H19C 108.9 . . ?
N8 C19 H19D 108.9 . . ?
N8 C19 C20 114.6(3) . . ?
N8 C19 C20A 113.2(9) . . ?
H19A C19 H19B 107.6 . . ?
H19C C19 H19D 107.7 . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C20A C19 H19C 108.9 . . ?
C20A C19 H19D 108.9 . . ?
N8 C18 C17 109.91(19) . . ?
N8 C18 H18A 109.7 . . ?
N8 C18 H18B 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
N10 C13 H13 118.9 . . ?
N10 C13 C14 122.2(2) . . ?
C14 C13 H13 118.9 . . ?
N7 C38 C39 115.6(2) . . ?
N7 C38 H38A 108.4 . . ?
N7 C38 H38B 108.4 . . ?
C39 C38 H38A 108.4 . . ?
C39 C38 H38B 108.4 . . ?
H38A C38 H38B 107.4 . . ?
C42 C47 C48 118.7(2) . . ?
C46 C47 C48 121.5(2) . . ?
C46 C47 C42 119.7(2) . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(2) . . ?
C15 C14 H14 120.3 . . ?
C4 C5 H5 127.6 . . ?
C6 C5 H5 127.6 . . ?
C6 C5 C4 104.9(2) . . ?
N5 C7 H7 124.9 . . ?
N5 C7 C8 110.1(3) . . ?
C8 C7 H7 124.9 . . ?
C39 C48 C47 121.3(2) . . ?
C39 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
N9 C32 H32 118.9 . . ?
N9 C32 C33 122.1(2) . . ?
C33 C32 H32 118.9 . . ?
N7 C37 C36 110.55(19) . . ?
N7 C37 H37A 109.5 . . ?
N7 C37 H37B 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.5(2) . . ?
C41 C40 H40 119.2 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C44 C43 C42 120.2(3) . . ?
N4 C4 C5 110.2(2) . . ?
N4 C4 H4 124.9 . . ?
C5 C4 H4 124.9 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(2) . . ?
C42 C41 H41 119.8 . . ?
C47 C42 C43 118.6(2) . . ?
C41 C42 C47 119.2(2) . . ?
C41 C42 C43 122.2(2) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.5(2) . . ?
C34 C33 H33 120.2 . . ?
C36 C35 H35 120.5 . . ?
C36 C35 C34 119.1(2) . . ?
C34 C35 H35 120.5 . . ?
C17 C16 H16 120.3 . . ?
C17 C16 C15 119.3(2) . . ?
C15 C16 H16 120.3 . . ?
N11 C6 C5 108.5(2) . . ?
N11 C6 H6 125.7 . . ?
C5 C6 H6 125.7 . . ?
C33 C34 C35 118.9(3) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.7(2) . . ?
C16 C15 H15 120.6 . . ?
C29 C20 C19 121.9(4) . . ?
C21 C20 C19 119.9(5) . . ?
C21 C20 C29 118.2(5) . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.3(2) . . ?
C45 C44 H44 119.8 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 119.9(3) . . ?
C45 C46 H46 120.0 . . ?
C7 C8 H8 127.3 . . ?
C9 C8 C7 105.4(3) . . ?
C9 C8 H8 127.3 . . ?
C22 C27 C26 119.6(5) . . ?
C28 C27 C22 118.9(5) . . ?
C28 C27 C26 121.3(4) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.1(3) . . ?
C46 C45 H45 119.4 . . ?
C27 C22 C21 118.9(5) . . ?
C23 C22 C27 118.9(5) . . ?
C23 C22 C21 122.1(5) . . ?
N6 C10 H10 125.0 . . ?
N6 C10 C11 110.0(3) . . ?
C11 C10 H10 125.0 . . ?
N13 C12 H12 125.8 . . ?
N13 C12 C11 108.5(3) . . ?
C11 C12 H12 125.8 . . ?
N12 C9 C8 108.9(2) . . ?
N12 C9 H9 125.5 . . ?
C8 C9 H9 125.5 . . ?
C20 C29 H29 119.1 . . ?
C28 C29 C20 121.9(5) . . ?
C28 C29 H29 119.1 . . ?
C20 C21 C22 121.3(5) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C10 C11 H11 127.3 . . ?
C12 C11 C10 105.4(3) . . ?
C12 C11 H11 127.3 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.6 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0(5) . . ?
C25 C26 H26 120.0 . . ?
N11 B1 N13 107.1(2) . . ?
N11 B1 H1 111.5 . . ?
N12 B1 N11 106.6(2) . . ?
N12 B1 N13 108.3(2) . . ?
N12 B1 H1 111.5 . . ?
N13 B1 H1 111.5 . . ?
C26 C25 H25 119.6 . . ?
C26 C25 C24 120.7(5) . . ?
C24 C25 H25 119.6 . . ?
C25 C24 H24 119.7 . . ?
C23 C24 C25 120.6(5) . . ?
C23 C24 H24 119.7 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C21A C22A C23A 120.0(16) . . ?
C28A C27A H27A 120.5 . . ?
C26A C27A H27A 120.5 . . ?
C26A C27A C28A 119.0(16) . . ?
C23A C24A H24A 120.3 . . ?
C25A C24A H24A 120.3 . . ?
C25A C24A C23A 119.5(18) . . ?
C28A C29A H29A 119.9 . . ?
C20A C29A H29A 119.9 . . ?
C20A C29A C28A 120.1(17) . . ?
C27A C28A C29A 121.9(17) . . ?
C23A C28A C27A 122.6(17) . . ?
C23A C28A C29A 115.4(16) . . ?
C22A C23A C24A 121.2(17) . . ?
C22A C23A C28A 123.4(17) . . ?
C28A C23A C24A 115.3(17) . . ?
C24A C25A H25A 118.7 . . ?
C26A C25A C24A 123(3) . . ?
C26A C25A H25A 118.7 . . ?
C27A C26A H26A 119.5 . . ?
C25A C26A C27A 121(2) . . ?
C25A C26A H26A 119.5 . . ?
C22A C21A H21A 121.1 . . ?
C22A C21A C20A 117.8(19) . . ?
C20A C21A H21A 121.1 . . ?
C29A C20A C19 112.2(16) . . ?
C29A C20A C21A 123(2) . . ?
C21A C20A C19 124.6(17) . . ?
O3A Cl1A O4A 108.3(15) . . ?
O2A Cl1A O4A 106.5(11) . . ?
O2A Cl1A O3A 130.1(17) . . ?
O1A Cl1A O4A 99.4(7) . . ?
O1A Cl1A O3A 105.8(14) . . ?
O1A Cl1A O2A 102.6(12) . . ?
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
Fe1 N4 2.0030(19) . ?
Fe1 N5 2.011(2) . ?
Fe1 N6 1.995(2) . ?
Fe1 C3 1.923(3) . ?
Fe1 C1 1.866(2) . ?
Fe1 C2 1.863(2) . ?
Fe2 N9 2.132(2) . ?
Fe2 N1 1.993(2) 2_665 ?
Fe2 N2 1.994(2) . ?
Fe2 N10 2.1437(19) . ?
Fe2 N7 2.226(2) . ?
Fe2 N8 2.232(2) . ?
Cl1 O2 1.380(4) . ?
Cl1 O4 1.420(5) . ?
Cl1 O3 1.409(5) . ?
Cl1 O1 1.500(6) . ?
N9 C36 1.356(3) . ?
N9 C32 1.352(3) . ?
N1 C1 1.162(3) . ?
N2 C2 1.170(3) . ?
N10 C17 1.352(3) . ?
N10 C13 1.358(3) . ?
N4 N11 1.360(3) . ?
N4 C4 1.336(3) . ?
N11 C6 1.347(3) . ?
N11 B1 1.543(4) . ?
N7 C31 1.494(3) . ?
N7 C38 1.509(3) . ?
N7 C37 1.483(3) . ?
N8 C30 1.493(3) . ?
N8 C19 1.509(3) . ?
N8 C18 1.481(3) . ?
N5 N12 1.374(3) . ?
N5 C7 1.335(3) . ?
N3 C3 1.164(3) . ?
N6 N13 1.359(3) . ?
N6 C10 1.339(3) . ?
N12 C9 1.357(4) . ?
N12 B1 1.537(4) . ?
N13 C12 1.353(4) . ?
N13 B1 1.543(4) . ?
C17 C18 1.508(3) . ?
C17 C16 1.376(4) . ?
C39 C38 1.511(3) . ?
C39 C48 1.370(4) . ?
C39 C40 1.420(3) . ?
C36 C37 1.502(3) . ?
C36 C35 1.381(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.519(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C20 1.522(7) . ?
C19 C20A 1.57(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C13 H13 0.9500 . ?
C13 C14 1.375(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C47 C48 1.430(4) . ?
C47 C42 1.419(4) . ?
C47 C46 1.408(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.401(3) . ?
C5 C6 1.374(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(4) . ?
C48 H48 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.384(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C40 H40 0.9500 . ?
C40 C41 1.368(4) . ?
C43 H43 0.9500 . ?
C43 C42 1.432(4) . ?
C43 C44 1.363(4) . ?
C4 H4 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.413(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.384(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.386(4) . ?
C6 H6 0.9500 . ?
C34 H34 0.9500 . ?
C15 H15 0.9500 . ?
C20 C29 1.419(7) . ?
C20 C21 1.379(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.409(4) . ?
C46 H46 0.9500 . ?
C46 C45 1.367(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.361(5) . ?
C27 C22 1.420(7) . ?
C27 C28 1.408(6) . ?
C27 C26 1.441(7) . ?
C45 H45 0.9500 . ?
C22 C21 1.433(7) . ?
C22 C23 1.416(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.370(5) . ?
C9 H9 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.369(5) . ?
C21 H21 0.9500 . ?
C11 H11 0.9500 . ?
C28 H28 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.345(8) . ?
B1 H1 1.0000 . ?
C25 H25 0.9500 . ?
C25 C24 1.427(8) . ?
C24 H24 0.9500 . ?
C24 C23 1.377(5) . ?
C23 H23 0.9500 . ?
C22A H22A 0.9500 . ?
C22A C23A 1.38(2) . ?
C22A C21A 1.38(2) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.43(2) . ?
C27A C26A 1.385(19) . ?
C24A H24A 0.9500 . ?
C24A C23A 1.51(3) . ?
C24A C25A 1.37(3) . ?
C29A H29A 0.9500 . ?
C29A C28A 1.46(3) . ?
C29A C20A 1.34(3) . ?
C28A C23A 1.41(3) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.38(3) . ?
C26A H26A 0.9500 . ?
C21A H21A 0.9500 . ?
C21A C20A 1.43(3) . ?
O4A Cl1A 1.576(10) . ?
Cl1A O3A 1.467(13) . ?
Cl1A O2A 1.439(12) . ?
Cl1A O1A 1.438(10) . ?
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 N4 N11 C6 -179.68(16) . . . . ?
Fe1 N4 N11 B1 3.9(3) . . . . ?
Fe1 N4 C4 C5 179.63(17) . . . . ?
Fe1 N5 N12 C9 -169.26(17) . . . . ?
Fe1 N5 N12 B1 5.7(3) . . . . ?
Fe1 N5 C7 C8 167.51(19) . . . . ?
Fe1 N6 N13 C12 -175.64(19) . . . . ?
Fe1 N6 N13 B1 5.9(3) . . . . ?
Fe1 N6 C10 C11 175.0(2) . . . . ?
Fe2 N9 C36 C37 4.0(3) . . . . ?
Fe2 N9 C36 C35 -173.9(2) . . . . ?
Fe2 N9 C32 C33 172.59(18) . . . . ?
Fe2 N10 C17 C18 -7.6(3) . . . . ?
Fe2 N10 C17 C16 174.2(2) . . . . ?
Fe2 N10 C13 C14 -174.58(17) . . . . ?
Fe2 N7 C31 C30 -46.4(2) . . . . ?
Fe2 N7 C38 C39 -168.66(17) . . . . ?
Fe2 N7 C37 C36 -43.2(2) . . . . ?
Fe2 N8 C30 C31 -39.5(2) . . . . ?
Fe2 N8 C19 C20 -163.1(3) . . . . ?
Fe2 N8 C19 C20A 176.0(9) . . . . ?
Fe2 N8 C18 C17 -45.6(2) . . . . ?
N9 C36 C37 N7 28.1(3) . . . . ?
N9 C36 C35 C34 0.9(4) . . . . ?
N9 C32 C33 C34 0.3(4) . . . . ?
N10 C17 C18 N8 37.4(3) . . . . ?
N10 C17 C16 C15 1.5(4) . . . . ?
N10 C13 C14 C15 0.0(4) . . . . ?
N4 N11 C6 C5 -0.1(3) . . . . ?
N4 N11 B1 N12 56.2(3) . . . . ?
N4 N11 B1 N13 -59.5(3) . . . . ?
N11 N4 C4 C5 -0.1(3) . . . . ?
N8 C30 C31 N7 60.1(2) . . . . ?
N8 C19 C20 C29 85.1(5) . . . . ?
N8 C19 C20 C21 -96.5(5) . . . . ?
N8 C19 C20A C29A 97.6(16) . . . . ?
N8 C19 C20A C21A -87(2) . . . . ?
N5 N12 C9 C8 -1.0(3) . . . . ?
N5 N12 B1 N11 -61.8(3) . . . . ?
N5 N12 B1 N13 53.2(3) . . . . ?
N5 C7 C8 C9 0.8(3) . . . . ?
N6 N13 C12 C11 -0.5(4) . . . . ?
N6 N13 B1 N11 54.0(3) . . . . ?
N6 N13 B1 N12 -60.6(3) . . . . ?
N6 C10 C11 C12 0.2(4) . . . . ?
N12 N5 C7 C8 -1.4(3) . . . . ?
N13 N6 C10 C11 -0.5(3) . . . . ?
N13 C12 C11 C10 0.2(4) . . . . ?
C17 N10 C13 C14 1.9(3) . . . . ?
C17 C16 C15 C14 0.5(4) . . . . ?
C39 C40 C41 C42 2.5(4) . . . . ?
C36 N9 C32 C33 -1.4(3) . . . . ?
C36 C35 C34 C33 -2.0(4) . . . . ?
C30 N8 C19 C20 75.7(4) . . . . ?
C30 N8 C19 C20A 54.8(9) . . . . ?
C30 N8 C18 C17 68.9(2) . . . . ?
C31 N7 C38 C39 71.1(3) . . . . ?
C31 N7 C37 C36 69.7(2) . . . . ?
C19 N8 C30 C31 86.0(2) . . . . ?
C19 N8 C18 C17 -168.59(19) . . . . ?
C19 C20 C29 C28 178.1(4) . . . . ?
C19 C20 C21 C22 -175.9(4) . . . . ?
C18 N8 C30 C31 -152.41(19) . . . . ?
C18 N8 C19 C20 -46.1(4) . . . . ?
C18 N8 C19 C20A -67.0(9) . . . . ?
C18 C17 C16 C15 -176.6(3) . . . . ?
C13 N10 C17 C18 175.5(2) . . . . ?
C13 N10 C17 C16 -2.7(3) . . . . ?
C13 C14 C15 C16 -1.2(4) . . . . ?
C38 N7 C31 C30 79.1(2) . . . . ?
C38 N7 C37 C36 -166.8(2) . . . . ?
C38 C39 C48 C47 -178.6(2) . . . . ?
C38 C39 C40 C41 175.8(2) . . . . ?
C47 C46 C45 C44 1.7(4) . . . . ?
C7 N5 N12 C9 1.4(3) . . . . ?
C7 N5 N12 B1 176.4(2) . . . . ?
C7 C8 C9 N12 0.1(3) . . . . ?
C48 C39 C38 N7 -86.1(3) . . . . ?
C48 C39 C40 C41 -1.5(4) . . . . ?
C48 C47 C42 C43 177.0(2) . . . . ?
C48 C47 C42 C41 -2.1(4) . . . . ?
C48 C47 C46 C45 -178.9(2) . . . . ?
C32 N9 C36 C37 178.7(2) . . . . ?
C32 N9 C36 C35 0.8(3) . . . . ?
C32 C33 C34 C35 1.4(4) . . . . ?
C37 N7 C31 C30 -158.92(19) . . . . ?
C37 N7 C38 C39 -51.1(3) . . . . ?
C37 C36 C35 C34 -176.8(2) . . . . ?
C40 C39 C38 N7 96.6(3) . . . . ?
C40 C39 C48 C47 -1.3(4) . . . . ?
C40 C41 C42 C47 -0.6(4) . . . . ?
C40 C41 C42 C43 -179.7(2) . . . . ?
C43 C44 C45 C46 -1.5(4) . . . . ?
C4 N4 N11 C6 0.1(3) . . . . ?
C4 N4 N11 B1 -176.3(2) . . . . ?
C4 C5 C6 N11 0.0(3) . . . . ?
C42 C47 C48 C39 3.1(4) . . . . ?
C42 C47 C46 C45 0.2(4) . . . . ?
C42 C43 C44 C45 -0.5(4) . . . . ?
C35 C36 C37 N7 -154.0(2) . . . . ?
C16 C17 C18 N8 -144.3(2) . . . . ?
C6 N11 B1 N12 -119.2(3) . . . . ?
C6 N11 B1 N13 125.1(3) . . . . ?
C6 C5 C4 N4 0.1(3) . . . . ?
C20 C29 C28 C27 -1.5(6) . . . . ?
C44 C43 C42 C47 2.3(4) . . . . ?
C44 C43 C42 C41 -178.7(2) . . . . ?
C46 C47 C48 C39 -177.8(2) . . . . ?
C46 C47 C42 C43 -2.1(4) . . . . ?
C46 C47 C42 C41 178.8(2) . . . . ?
C27 C22 C21 C20 -3.0(6) . . . . ?
C27 C22 C23 C24 2.4(5) . . . . ?
C27 C26 C25 C24 2.3(6) . . . . ?
C22 C27 C28 C29 0.9(5) . . . . ?
C22 C27 C26 C25 -1.1(6) . . . . ?
C10 N6 N13 C12 0.6(3) . . . . ?
C10 N6 N13 B1 -177.8(2) . . . . ?
C12 N13 B1 N11 -124.1(3) . . . . ?
C12 N13 B1 N12 121.3(3) . . . . ?
C9 N12 B1 N11 111.7(3) . . . . ?
C9 N12 B1 N13 -133.4(3) . . . . ?
C29 C20 C21 C22 2.4(7) . . . . ?
C21 C20 C29 C28 -0.2(7) . . . . ?
C21 C22 C23 C24 -174.6(3) . . . . ?
C28 C27 C22 C21 1.2(5) . . . . ?
C28 C27 C22 C23 -175.9(3) . . . . ?
C28 C27 C26 C25 173.4(4) . . . . ?
C26 C27 C22 C21 175.9(3) . . . . ?
C26 C27 C22 C23 -1.3(5) . . . . ?
C26 C27 C28 C29 -173.6(3) . . . . ?
C26 C25 C24 C23 -1.2(7) . . . . ?
B1 N11 C6 C5 175.7(3) . . . . ?
B1 N12 C9 C8 -174.9(3) . . . . ?
B1 N13 C12 C11 177.7(3) . . . . ?
C25 C24 C23 C22 -1.3(6) . . . . ?
C23 C22 C21 C20 174.1(4) . . . . ?
C22A C21A C20A C19 -177.7(15) . . . . ?
C22A C21A C20A C29A -3(3) . . . . ?
C27A C28A C23A C22A 179.2(15) . . . . ?
C27A C28A C23A C24A 3(2) . . . . ?
C24A C25A C26A C27A 3(3) . . . . ?
C29A C28A C23A C22A 2(3) . . . . ?
C29A C28A C23A C24A -174.2(14) . . . . ?
C28A C27A C26A C25A -1(2) . . . . ?
C28A C29A C20A C19 175.4(13) . . . . ?
C28A C29A C20A C21A 0(3) . . . . ?
C23A C22A C21A C20A 5(2) . . . . ?
C23A C24A C25A C26A -2(3) . . . . ?
C25A C24A C23A C22A -176.8(18) . . . . ?
C25A C24A C23A C28A -1(3) . . . . ?
C26A C27A C28A C29A 174.6(14) . . . . ?
C26A C27A C28A C23A -3(2) . . . . ?
C21A C22A C23A C24A 170.9(15) . . . . ?
C21A C22A C23A C28A -5(3) . . . . ?
C20A C29A C28A C27A -176.9(17) . . . . ?
C20A C29A C28A C23A 1(2) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 518 131 '8 CH3OH'
2 0.277 0.424 0.045 10 0 ' '
3 0.500 0.500 0.500 7 0 ' '
4 0.723 0.575 0.955 10 0 ' '
