#------------------------------------------------------------------------------
#$Date: 2023-09-20 01:51:33 +0300 (Wed, 20 Sep 2023) $
#$Revision: 286419 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/39/7713980.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_7713980
loop_
_publ_author_name
'Jia, Shuwen'
'Zhu, Xinrui'
'Li, Dongfeng'
_publ_section_title
;
 Observation of protonation-induced intra-molecular metal-to-metal charge
 transfer in cyano-bridged [Fe−CN−Mn/Ni] dinuclear complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02200E
_journal_year                    2023
_chemical_formula_moiety         'C51 H36 Fe Mn N13'
_chemical_formula_sum            'C51 H36 Fe Mn N13'
_chemical_formula_weight         941.72
_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_creation_date             2023-04-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-04-20 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.372(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5811(8)
_cell_length_b                   14.1770(8)
_cell_length_c                   25.3009(15)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    100
_cell_measurement_theta_max      60.80
_cell_measurement_theta_min      3.13
_cell_volume                     4758.3(5)
_computing_cell_refinement
'SAINT V8.40B Bruker-AXS, Madison WI for PHOTON III'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction
'SAINT V8.40B Bruker-AXS, Madison WI for PHOTON III'
_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
_diffrn_detector                 'Bruker Photon III 28 detector'
_diffrn_detector_area_resol_mean ' 7.39 for PHOTON III'
_diffrn_detector_type            'Bruker Photon III 28'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON III 28detector'
_diffrn_measurement_method       'Profile data from θ/2θ scans'
_diffrn_radiation_monochromator  'Metaljet Helios MX'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_xray_symbol    'Ga K\a'
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            70322
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.901
_diffrn_reflns_theta_min         2.898
_diffrn_source                   'METALJET liquid metal X-ray source'
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_target            Ga
_diffrn_source_type              'Sealed X-ray tube'
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.431
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.4854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 - Bruker AXS, Madison WI for PHOTON III'
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         10970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0461
_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)+(0.0492P)²+3.8702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8948
_reflns_number_total             10970
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02200e2.cif
_cod_data_source_block           230329m-1_a_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7713980
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C13(H13), C12(H12), C5(H5), C6(H6), C7(H7), C8(H8), C19(H19),
 C20(H20), C21(H21), C22(H22), C38(H38), C39(H39), C40(H40), C41(H41), C31(H31),
  C32(H32), C33(H33), C23(H23), C24(H24), C25(H25), C26(H26), C50(H50),
 C49(H49), C48(H48), C47(H47), C43(H43), C44(H44), C45(H45), C46(H46)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C29(H29A,H29B,H29C)
;
_platon_squeeze_special_details
;
A solvent mask was calculated and 184 electrons were 
found in a volume of 718Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1.5[CH3OH], 1[CH3OH] per Asymmetric Unit 
which account for 180 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+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
Fe1 Fe 0.28762(2) 0.50382(2) 0.85527(2) 0.02332(9) Uani 1 1 d . . . . .
Mn1 Mn 0.19829(2) 0.49275(2) 0.65151(2) 0.02064(8) Uani 1 1 d . . . . .
N3 N 0.0696(2) 0.46700(18) 0.87123(17) 0.0803(11) Uani 1 1 d . . . . .
N4 N 0.33315(14) 0.51767(12) 0.93249(8) 0.0252(4) Uani 1 1 d . . . . .
N7 N 0.28143(13) 0.76589(12) 0.91802(7) 0.0235(4) Uani 1 1 d . . . . .
N5 N 0.26791(13) 0.63907(12) 0.86078(7) 0.0229(4) Uani 1 1 d . . . . .
N6 N 0.32486(14) 0.37487(12) 0.87334(8) 0.0259(4) Uani 1 1 d . . . . .
C2 C 0.42136(18) 0.52910(15) 0.84023(9) 0.0269(5) Uani 1 1 d . . . . .
N13 N 0.07274(14) 0.59299(12) 0.64728(7) 0.0256(4) Uani 1 1 d . . . . .
N9 N 0.17156(12) 0.51586(12) 0.56581(7) 0.0203(3) Uani 1 1 d . . . . .
N10 N 0.31980(14) 0.39761(14) 0.64076(8) 0.0299(4) Uani 1 1 d . . . . .
N12 N 0.28428(12) 0.62227(12) 0.65843(7) 0.0220(4) Uani 1 1 d . . . . .
C15 C 0.36346(17) 0.44035(15) 0.96258(9) 0.0277(5) Uani 1 1 d . . . . .
C14 C 0.39552(18) 0.44791(17) 1.01837(10) 0.0334(5) Uani 1 1 d . . . . .
H14 H 0.415458 0.393623 1.040031 0.040 Uiso 1 1 calc R U . . .
C13 C 0.39771(18) 0.53696(18) 1.04175(10) 0.0330(5) Uani 1 1 d . . . . .
H13 H 0.420181 0.543647 1.079790 0.040 Uiso 1 1 calc R U . . .
C12 C 0.36724(17) 0.61664(17) 1.00993(9) 0.0292(5) Uani 1 1 d . . . . .
H12 H 0.370062 0.677713 1.025638 0.035 Uiso 1 1 calc R U . . .
C11 C 0.33267(16) 0.60378(15) 0.95459(9) 0.0254(4) Uani 1 1 d . . . . .
C10 C 0.29345(16) 0.67351(14) 0.91256(8) 0.0228(4) Uani 1 1 d . . . . .
C9 C 0.24530(15) 0.79582(14) 0.86505(8) 0.0216(4) Uani 1 1 d . . . . .
C4 C 0.23747(15) 0.71761(14) 0.82946(8) 0.0216(4) Uani 1 1 d . . . . .
C5 C 0.20316(16) 0.72839(14) 0.77368(9) 0.0245(4) Uani 1 1 d . . . . .
H5 H 0.197273 0.675847 0.749912 0.029 Uiso 1 1 calc R U . . .
C6 C 0.17794(17) 0.81893(15) 0.75423(9) 0.0271(5) Uani 1 1 d . . . . .
H6 H 0.154170 0.828414 0.716478 0.033 Uiso 1 1 calc R U . . .
C7 C 0.18703(17) 0.89689(15) 0.78958(9) 0.0269(5) Uani 1 1 d . . . . .
H7 H 0.169800 0.957920 0.774998 0.032 Uiso 1 1 calc R U . . .
C8 C 0.22034(16) 0.88686(14) 0.84485(9) 0.0243(4) Uani 1 1 d . . . . .
H8 H 0.226129 0.939780 0.868353 0.029 Uiso 1 1 calc R U . . .
C16 C 0.35891(17) 0.35752(15) 0.92772(10) 0.0285(5) Uani 1 1 d . . . . .
N8 N 0.38370(16) 0.26895(13) 0.94114(9) 0.0341(5) Uani 1 1 d . . . . .
C17 C 0.36522(17) 0.22335(15) 0.89151(11) 0.0316(5) Uani 1 1 d . . . . .
C18 C 0.32930(16) 0.28820(14) 0.84900(10) 0.0262(5) Uani 1 1 d . . . . .
C19 C 0.30546(16) 0.26039(15) 0.79490(10) 0.0286(5) Uani 1 1 d . . . . .
H19 H 0.281460 0.304318 0.766730 0.034 Uiso 1 1 calc R U . . .
C20 C 0.31832(18) 0.16551(16) 0.78392(12) 0.0353(6) Uani 1 1 d . . . . .
H20 H 0.303440 0.144212 0.747476 0.042 Uiso 1 1 calc R U . . .
C21 C 0.35290(19) 0.10075(16) 0.82575(12) 0.0405(6) Uani 1 1 d . . . . .
H21 H 0.360522 0.036420 0.816895 0.049 Uiso 1 1 calc R U . . .
C22 C 0.37600(19) 0.12770(16) 0.87905(12) 0.0386(6) Uani 1 1 d . . . . .
H22 H 0.398729 0.082850 0.906891 0.046 Uiso 1 1 calc R U . . .
N2 N 0.49872(16) 0.54409(16) 0.82985(9) 0.0391(5) Uani 1 1 d . . . . .
C3 C 0.1498(2) 0.48068(16) 0.86498(14) 0.0451(7) Uani 1 1 d . . . . .
C1 C 0.24097(19) 0.48832(15) 0.78028(11) 0.0333(5) Uani 1 1 d . . . . .
N1 N 0.21326(19) 0.47814(15) 0.73452(9) 0.0471(6) Uani 1 1 d . . . . .
C37 C 0.07051(15) 0.67413(14) 0.61930(8) 0.0213(4) Uani 1 1 d . . . . .
C38 C -0.00045(16) 0.74397(16) 0.62257(10) 0.0299(5) Uani 1 1 d . . . . .
H38 H -0.000518 0.801447 0.603258 0.036 Uiso 1 1 calc R U . . .
C39 C -0.07076(18) 0.72906(17) 0.65412(11) 0.0370(6) Uani 1 1 d . . . . .
H39 H -0.119485 0.776023 0.656551 0.044 Uiso 1 1 calc R U . . .
C40 C -0.0692(2) 0.64607(18) 0.68168(12) 0.0426(7) Uani 1 1 d . . . . .
H40 H -0.117445 0.633719 0.702996 0.051 Uiso 1 1 calc R U . . .
C41 C 0.0039(2) 0.58079(17) 0.67788(11) 0.0386(6) Uani 1 1 d . . . . .
H41 H 0.005855 0.523923 0.697942 0.046 Uiso 1 1 calc R U . . .
C35 C 0.15073(15) 0.68684(14) 0.58493(8) 0.0217(4) Uani 1 1 d . . . . .
C36 C 0.12983(18) 0.77877(16) 0.55223(10) 0.0312(5) Uani 1 1 d . . . . .
H36A H 0.060491 0.778128 0.530904 0.047 Uiso 1 1 calc R U . . .
H36B H 0.176838 0.784092 0.527905 0.047 Uiso 1 1 calc R U . . .
H36C H 0.138853 0.832685 0.577041 0.047 Uiso 1 1 calc R U . . .
C34 C 0.14408(15) 0.60229(15) 0.54539(8) 0.0215(4) Uani 1 1 d . . . . .
C30 C 0.16642(15) 0.44090(15) 0.53203(9) 0.0225(4) Uani 1 1 d . . . . .
C31 C 0.12974(16) 0.45053(17) 0.47676(9) 0.0293(5) Uani 1 1 d . . . . .
H31 H 0.125508 0.397284 0.453581 0.035 Uiso 1 1 calc R U . . .
C32 C 0.09957(17) 0.53798(18) 0.45585(9) 0.0306(5) Uani 1 1 d . . . . .
H32 H 0.073487 0.545553 0.418139 0.037 Uiso 1 1 calc R U . . .
C33 C 0.10749(16) 0.61463(16) 0.49012(9) 0.0272(5) Uani 1 1 d . . . . .
H33 H 0.088048 0.675557 0.476037 0.033 Uiso 1 1 calc R U . . .
C28 C 0.20333(16) 0.34419(15) 0.55713(9) 0.0255(4) Uani 1 1 d . . . . .
C29 C 0.20649(19) 0.27244(17) 0.51196(11) 0.0376(6) Uani 1 1 d . . . . .
H29A H 0.138032 0.261881 0.490779 0.056 Uiso 1 1 calc R U . . .
H29B H 0.234493 0.212723 0.528029 0.056 Uiso 1 1 calc R U . . .
H29C H 0.248940 0.296976 0.488282 0.056 Uiso 1 1 calc R U . . .
C27 C 0.13139(16) 0.30666(16) 0.59223(10) 0.0303(5) Uani 1 1 d . . . . .
N11 N 0.11481(15) 0.36185(15) 0.63219(9) 0.0348(5) Uani 1 1 d . . . . .
C23 C 0.0565(2) 0.3271(2) 0.66510(13) 0.0528(8) Uani 1 1 d . . . . .
H23 H 0.045806 0.364793 0.694387 0.063 Uiso 1 1 calc R U . . .
C24 C 0.0120(2) 0.2386(2) 0.65764(17) 0.0644(11) Uani 1 1 d . . . . .
H24 H -0.029073 0.216746 0.681160 0.077 Uiso 1 1 calc R U . . .
C25 C 0.0278(2) 0.1835(2) 0.61620(16) 0.0594(9) Uani 1 1 d . . . . .
H25 H -0.002321 0.122840 0.610105 0.071 Uiso 1 1 calc R U . . .
C26 C 0.08770(19) 0.21709(19) 0.58368(13) 0.0455(7) Uani 1 1 d . . . . .
H26 H 0.100004 0.179213 0.554803 0.055 Uiso 1 1 calc R U . . .
C51 C 0.31059(16) 0.35335(14) 0.59331(9) 0.0250(4) Uani 1 1 d . . . . .
C50 C 0.39418(17) 0.31516(16) 0.57768(11) 0.0351(5) Uani 1 1 d . . . . .
H50 H 0.387650 0.287609 0.542869 0.042 Uiso 1 1 calc R U . . .
C49 C 0.48710(18) 0.31762(17) 0.61327(12) 0.0396(6) Uani 1 1 d . . . . .
H49 H 0.545130 0.292964 0.602821 0.048 Uiso 1 1 calc R U . . .
C48 C 0.49468(17) 0.35637(16) 0.66426(11) 0.0363(6) Uani 1 1 d . . . . .
H48 H 0.556463 0.354981 0.690332 0.044 Uiso 1 1 calc R U . . .
C47 C 0.41006(17) 0.39678(17) 0.67583(10) 0.0332(5) Uani 1 1 d . . . . .
H47 H 0.415147 0.425620 0.710206 0.040 Uiso 1 1 calc R U . . .
C42 C 0.25486(15) 0.69498(14) 0.62451(8) 0.0209(4) Uani 1 1 d . . . . .
C43 C 0.31299(17) 0.77630(16) 0.62793(9) 0.0281(5) Uani 1 1 d . . . . .
H43 H 0.292308 0.826745 0.603341 0.034 Uiso 1 1 calc R U . . .
C44 C 0.40159(17) 0.78391(17) 0.66737(9) 0.0305(5) Uani 1 1 d . . . . .
H44 H 0.442129 0.838984 0.669620 0.037 Uiso 1 1 calc R U . . .
C45 C 0.42957(16) 0.71049(16) 0.70304(9) 0.0286(5) Uani 1 1 d . . . . .
H45 H 0.488565 0.714426 0.730992 0.034 Uiso 1 1 calc R U . . .
C46 C 0.36958(16) 0.63109(15) 0.69707(9) 0.0264(4) Uani 1 1 d . . . . .
H46 H 0.389179 0.579991 0.721326 0.032 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 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'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.0162 2.2332 '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'
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 81.15(7) . . ?
N4 Fe1 C2 93.93(9) . . ?
N4 Fe1 C3 89.87(11) . . ?
N5 Fe1 C2 88.92(8) . . ?
N5 Fe1 C3 90.36(9) . . ?
N6 Fe1 N4 81.10(8) . . ?
N6 Fe1 N5 162.19(8) . . ?
N6 Fe1 C2 90.71(8) . . ?
N6 Fe1 C3 91.18(9) . . ?
C3 Fe1 C2 175.98(12) . . ?
C1 Fe1 N4 178.68(10) . . ?
C1 Fe1 N5 99.54(8) . . ?
C1 Fe1 N6 98.23(9) . . ?
C1 Fe1 C2 87.22(11) . . ?
C1 Fe1 C3 89.00(13) . . ?
N9 Mn1 N13 83.74(7) . . ?
N9 Mn1 N10 86.42(7) . . ?
N9 Mn1 N12 85.63(7) . . ?
N9 Mn1 N11 86.33(7) . . ?
N10 Mn1 N13 170.14(7) . . ?
N12 Mn1 N13 81.68(6) . . ?
N12 Mn1 N10 97.16(7) . . ?
N12 Mn1 N11 171.46(7) . . ?
N1 Mn1 N13 91.18(8) . . ?
N1 Mn1 N9 174.91(8) . . ?
N1 Mn1 N10 98.67(8) . . ?
N1 Mn1 N12 93.93(8) . . ?
N1 Mn1 N11 94.33(9) . . ?
N11 Mn1 N13 100.29(7) . . ?
N11 Mn1 N10 79.47(7) . . ?
C15 N4 Fe1 118.83(15) . . ?
C11 N4 Fe1 119.02(15) . . ?
C11 N4 C15 122.1(2) . . ?
C10 N7 C9 103.06(17) . . ?
C10 N5 Fe1 114.13(14) . . ?
C10 N5 C4 104.19(16) . . ?
C4 N5 Fe1 141.67(14) . . ?
C16 N6 Fe1 114.95(14) . . ?
C16 N6 C18 104.43(18) . . ?
C18 N6 Fe1 140.62(16) . . ?
N2 C2 Fe1 178.1(2) . . ?
C37 N13 Mn1 120.39(14) . . ?
C41 N13 Mn1 120.96(16) . . ?
C41 N13 C37 118.11(19) . . ?
C34 N9 Mn1 119.87(13) . . ?
C34 N9 C30 119.80(18) . . ?
C30 N9 Mn1 119.47(14) . . ?
C51 N10 Mn1 118.16(14) . . ?
C51 N10 C47 118.9(2) . . ?
C47 N10 Mn1 121.68(16) . . ?
C42 N12 Mn1 121.14(13) . . ?
C42 N12 C46 118.78(18) . . ?
C46 N12 Mn1 120.08(14) . . ?
N4 C15 C14 120.2(2) . . ?
N4 C15 C16 110.1(2) . . ?
C14 C15 C16 129.7(2) . . ?
C15 C14 H14 120.8 . . ?
C15 C14 C13 118.4(2) . . ?
C13 C14 H14 120.8 . . ?
C14 C13 H13 119.6 . . ?
C14 C13 C12 120.8(2) . . ?
C12 C13 H13 119.6 . . ?
C13 C12 H12 121.0 . . ?
C11 C12 C13 117.9(2) . . ?
C11 C12 H12 121.0 . . ?
N4 C11 C12 120.5(2) . . ?
N4 C11 C10 110.13(19) . . ?
C12 C11 C10 129.4(2) . . ?
N7 C10 N5 115.98(18) . . ?
N7 C10 C11 128.46(19) . . ?
N5 C10 C11 115.55(18) . . ?
N7 C9 C4 109.64(17) . . ?
N7 C9 C8 129.75(19) . . ?
C8 C9 C4 120.59(19) . . ?
N5 C4 C9 107.12(18) . . ?
N5 C4 C5 131.58(18) . . ?
C5 C4 C9 121.30(19) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 C4 117.53(19) . . ?
C6 C5 H5 121.2 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.1(2) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.1 . . ?
C8 C7 C6 121.76(19) . . ?
C8 C7 H7 119.1 . . ?
C9 C8 H8 121.2 . . ?
C7 C8 C9 117.67(19) . . ?
C7 C8 H8 121.2 . . ?
N6 C16 C15 114.91(19) . . ?
N8 C16 N6 116.0(2) . . ?
N8 C16 C15 129.1(2) . . ?
C16 N8 C17 102.9(2) . . ?
N8 C17 C18 110.51(19) . . ?
N8 C17 C22 130.2(2) . . ?
C22 C17 C18 119.3(2) . . ?
N6 C18 C17 106.2(2) . . ?
N6 C18 C19 131.8(2) . . ?
C19 C18 C17 122.0(2) . . ?
C18 C19 H19 121.4 . . ?
C20 C19 C18 117.2(2) . . ?
C20 C19 H19 121.4 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.9(2) . . ?
C22 C21 H21 119.1 . . ?
C17 C22 H22 120.8 . . ?
C21 C22 C17 118.4(2) . . ?
C21 C22 H22 120.8 . . ?
N3 C3 Fe1 179.3(4) . . ?
N1 C1 Fe1 179.3(2) . . ?
C1 N1 Mn1 161.4(2) . . ?
N13 C37 C38 120.8(2) . . ?
N13 C37 C35 117.16(17) . . ?
C38 C37 C35 122.01(19) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.7(2) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.2(2) . . ?
C40 C39 H39 120.4 . . ?
C39 C40 H40 120.8 . . ?
C39 C40 C41 118.5(2) . . ?
C41 C40 H40 120.8 . . ?
N13 C41 C40 123.6(2) . . ?
N13 C41 H41 118.2 . . ?
C40 C41 H41 118.2 . . ?
C37 C35 C34 108.82(16) . . ?
C37 C35 C42 107.50(16) . . ?
C36 C35 C37 109.33(17) . . ?
C36 C35 C34 109.24(17) . . ?
C36 C35 C42 108.77(17) . . ?
C34 C35 C42 113.12(16) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N9 C34 C35 118.75(17) . . ?
N9 C34 C33 120.56(19) . . ?
C33 C34 C35 120.66(19) . . ?
N9 C30 C31 121.1(2) . . ?
N9 C30 C28 117.83(18) . . ?
C31 C30 C28 121.03(19) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.3(2) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.4(2) . . ?
C33 C32 H32 120.3 . . ?
C34 C33 H33 120.1 . . ?
C32 C33 C34 119.7(2) . . ?
C32 C33 H33 120.1 . . ?
C30 C28 C27 110.54(17) . . ?
C30 C28 C51 110.39(16) . . ?
C29 C28 C30 109.82(19) . . ?
C29 C28 C27 108.69(19) . . ?
C29 C28 C51 108.78(18) . . ?
C27 C28 C51 108.58(18) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N11 C27 C28 117.5(2) . . ?
N11 C27 C26 120.9(2) . . ?
C26 C27 C28 121.5(2) . . ?
C27 N11 Mn1 120.38(15) . . ?
C27 N11 C23 117.8(2) . . ?
C23 N11 Mn1 121.1(2) . . ?
N11 C23 H23 118.7 . . ?
N11 C23 C24 122.6(3) . . ?
C24 C23 H23 118.7 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(3) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.6(3) . . ?
C26 C25 H25 120.7 . . ?
C27 C26 H26 119.6 . . ?
C25 C26 C27 120.9(3) . . ?
C25 C26 H26 119.6 . . ?
N10 C51 C28 117.70(18) . . ?
N10 C51 C50 120.9(2) . . ?
C50 C51 C28 121.4(2) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 C51 119.4(2) . . ?
C49 C50 H50 120.3 . . ?
C50 C49 H49 120.3 . . ?
C50 C49 C48 119.4(2) . . ?
C48 C49 H49 120.3 . . ?
C49 C48 H48 121.1 . . ?
C47 C48 C49 117.8(2) . . ?
C47 C48 H48 121.1 . . ?
N10 C47 C48 123.2(2) . . ?
N10 C47 H47 118.4 . . ?
C48 C47 H47 118.4 . . ?
N12 C42 C35 117.34(17) . . ?
N12 C42 C43 120.57(19) . . ?
C43 C42 C35 121.93(19) . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.1(2) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.5 . . ?
C45 C44 C43 119.1(2) . . ?
C45 C44 H44 120.5 . . ?
C44 C45 H45 120.9 . . ?
C44 C45 C46 118.2(2) . . ?
C46 C45 H45 120.9 . . ?
N12 C46 C45 123.3(2) . . ?
N12 C46 H46 118.3 . . ?
C45 C46 H46 118.3 . . ?
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 1.9287(19) . ?
Fe1 N5 1.9452(17) . ?
Fe1 N6 1.9254(17) . ?
Fe1 C2 1.967(2) . ?
Fe1 C3 1.967(3) . ?
Fe1 C1 1.880(3) . ?
Mn1 N13 2.2044(18) . ?
Mn1 N9 2.1455(18) . ?
Mn1 N10 2.1930(19) . ?
Mn1 N12 2.1630(17) . ?
Mn1 N1 2.077(2) . ?
Mn1 N11 2.175(2) . ?
N3 C3 1.150(4) . ?
N4 C15 1.348(3) . ?
N4 C11 1.343(3) . ?
N7 C10 1.331(3) . ?
N7 C9 1.391(3) . ?
N5 C10 1.371(3) . ?
N5 C4 1.378(3) . ?
N6 C16 1.376(3) . ?
N6 C18 1.382(3) . ?
C2 N2 1.156(3) . ?
N13 C37 1.348(3) . ?
N13 C41 1.347(3) . ?
N9 C34 1.351(3) . ?
N9 C30 1.356(3) . ?
N10 C51 1.337(3) . ?
N10 C47 1.350(3) . ?
N12 C42 1.346(3) . ?
N12 C46 1.352(3) . ?
C15 C14 1.389(3) . ?
C15 C16 1.462(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.392(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.397(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.390(3) . ?
C11 C10 1.466(3) . ?
C9 C4 1.418(3) . ?
C9 C8 1.403(3) . ?
C4 C5 1.396(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.410(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(3) . ?
C8 H8 0.9500 . ?
C16 N8 1.325(3) . ?
N8 C17 1.386(3) . ?
C17 C18 1.420(3) . ?
C17 C22 1.407(3) . ?
C18 C19 1.394(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.404(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(4) . ?
C22 H22 0.9500 . ?
C1 N1 1.147(3) . ?
C37 C38 1.397(3) . ?
C37 C35 1.543(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.365(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.375(4) . ?
C41 H41 0.9500 . ?
C35 C36 1.537(3) . ?
C35 C34 1.551(3) . ?
C35 C42 1.552(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34 C33 1.391(3) . ?
C30 C31 1.387(3) . ?
C30 C28 1.549(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(3) . ?
C33 H33 0.9500 . ?
C28 C29 1.537(3) . ?
C28 C27 1.549(3) . ?
C28 C51 1.551(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27 N11 1.335(3) . ?
C27 C26 1.399(3) . ?
N11 C23 1.359(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.361(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.361(4) . ?
C26 H26 0.9500 . ?
C51 C50 1.390(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.385(3) . ?
C49 H49 0.9500 . ?
C49 C48 1.386(4) . ?
C48 H48 0.9500 . ?
C48 C47 1.371(3) . ?
C47 H47 0.9500 . ?
C42 C43 1.389(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.393(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.377(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.379(3) . ?
C46 H46 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N4 C15 C14 -179.23(17) . . . . ?
Fe1 N4 C15 C16 2.4(2) . . . . ?
Fe1 N4 C11 C12 -178.46(16) . . . . ?
Fe1 N4 C11 C10 0.9(2) . . . . ?
Fe1 N5 C10 N7 179.74(14) . . . . ?
Fe1 N5 C10 C11 1.1(2) . . . . ?
Fe1 N5 C4 C9 -179.22(18) . . . . ?
Fe1 N5 C4 C5 1.3(4) . . . . ?
Fe1 N6 C16 C15 -1.4(2) . . . . ?
Fe1 N6 C16 N8 179.13(16) . . . . ?
Fe1 N6 C18 C17 -179.07(18) . . . . ?
Fe1 N6 C18 C19 0.6(4) . . . . ?
Mn1 N13 C37 C38 -170.86(16) . . . . ?
Mn1 N13 C37 C35 7.8(2) . . . . ?
Mn1 N13 C41 C40 172.3(2) . . . . ?
Mn1 N9 C34 C35 10.6(2) . . . . ?
Mn1 N9 C34 C33 -167.32(15) . . . . ?
Mn1 N9 C30 C31 166.97(15) . . . . ?
Mn1 N9 C30 C28 -13.3(2) . . . . ?
Mn1 N10 C51 C28 -20.5(3) . . . . ?
Mn1 N10 C51 C50 160.94(18) . . . . ?
Mn1 N10 C47 C48 -163.75(19) . . . . ?
Mn1 N12 C42 C35 7.1(2) . . . . ?
Mn1 N12 C42 C43 -177.28(15) . . . . ?
Mn1 N12 C46 C45 178.30(16) . . . . ?
Mn1 N11 C23 C24 -172.1(2) . . . . ?
N4 C15 C14 C13 -1.6(3) . . . . ?
N4 C15 C16 N6 -0.6(3) . . . . ?
N4 C15 C16 N8 178.8(2) . . . . ?
N4 C11 C10 N7 -179.8(2) . . . . ?
N4 C11 C10 N5 -1.3(3) . . . . ?
N7 C9 C4 N5 0.6(2) . . . . ?
N7 C9 C4 C5 -179.83(18) . . . . ?
N7 C9 C8 C7 179.1(2) . . . . ?
N5 C4 C5 C6 -179.9(2) . . . . ?
N6 C16 N8 C17 0.4(3) . . . . ?
N6 C18 C19 C20 -179.7(2) . . . . ?
N13 C37 C38 C39 -1.3(3) . . . . ?
N13 C37 C35 C36 174.79(18) . . . . ?
N13 C37 C35 C34 55.5(2) . . . . ?
N13 C37 C35 C42 -67.3(2) . . . . ?
N9 C34 C33 C32 -0.3(3) . . . . ?
N9 C30 C31 C32 1.0(3) . . . . ?
N9 C30 C28 C29 -171.50(18) . . . . ?
N9 C30 C28 C27 68.6(2) . . . . ?
N9 C30 C28 C51 -51.6(2) . . . . ?
N10 C51 C50 C49 4.3(4) . . . . ?
N12 C42 C43 C44 -1.3(3) . . . . ?
C15 N4 C11 C12 2.2(3) . . . . ?
C15 N4 C11 C10 -178.35(19) . . . . ?
C15 C14 C13 C12 0.8(4) . . . . ?
C15 C16 N8 C17 -179.0(2) . . . . ?
C14 C15 C16 N6 -178.7(2) . . . . ?
C14 C15 C16 N8 0.6(4) . . . . ?
C14 C13 C12 C11 1.4(3) . . . . ?
C13 C12 C11 N4 -2.9(3) . . . . ?
C13 C12 C11 C10 177.8(2) . . . . ?
C12 C11 C10 N7 -0.4(4) . . . . ?
C12 C11 C10 N5 178.1(2) . . . . ?
C11 N4 C15 C14 0.1(3) . . . . ?
C11 N4 C15 C16 -178.3(2) . . . . ?
C10 N7 C9 C4 -0.1(2) . . . . ?
C10 N7 C9 C8 -178.6(2) . . . . ?
C10 N5 C4 C9 -0.8(2) . . . . ?
C10 N5 C4 C5 179.7(2) . . . . ?
C9 N7 C10 N5 -0.5(2) . . . . ?
C9 N7 C10 C11 178.0(2) . . . . ?
C9 C4 C5 C6 0.7(3) . . . . ?
C4 N5 C10 N7 0.8(2) . . . . ?
C4 N5 C10 C11 -177.83(18) . . . . ?
C4 C9 C8 C7 0.8(3) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C5 C6 C7 C8 -0.6(3) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C8 C9 C4 N5 179.28(18) . . . . ?
C8 C9 C4 C5 -1.2(3) . . . . ?
C16 N6 C18 C17 0.8(2) . . . . ?
C16 N6 C18 C19 -179.5(2) . . . . ?
C16 C15 C14 C13 176.4(2) . . . . ?
C16 N8 C17 C18 0.2(2) . . . . ?
C16 N8 C17 C22 -179.2(2) . . . . ?
N8 C17 C18 N6 -0.6(2) . . . . ?
N8 C17 C18 C19 179.7(2) . . . . ?
N8 C17 C22 C21 -179.5(2) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C18 N6 C16 C15 178.68(18) . . . . ?
C18 N6 C16 N8 -0.8(3) . . . . ?
C18 C17 C22 C21 1.2(3) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C20 C21 C22 C17 -0.6(4) . . . . ?
C22 C17 C18 N6 178.8(2) . . . . ?
C22 C17 C18 C19 -0.9(3) . . . . ?
C37 N13 C41 C40 0.7(4) . . . . ?
C37 C38 C39 C40 0.2(4) . . . . ?
C37 C35 C34 N9 -68.4(2) . . . . ?
C37 C35 C34 C33 109.6(2) . . . . ?
C37 C35 C42 N12 58.9(2) . . . . ?
C37 C35 C42 C43 -116.7(2) . . . . ?
C38 C37 C35 C36 -6.6(3) . . . . ?
C38 C37 C35 C34 -125.8(2) . . . . ?
C38 C37 C35 C42 111.4(2) . . . . ?
C38 C39 C40 C41 1.3(4) . . . . ?
C39 C40 C41 N13 -1.8(4) . . . . ?
C41 N13 C37 C38 0.8(3) . . . . ?
C41 N13 C37 C35 179.5(2) . . . . ?
C35 C37 C38 C39 -179.9(2) . . . . ?
C35 C34 C33 C32 -178.18(19) . . . . ?
C35 C42 C43 C44 174.1(2) . . . . ?
C36 C35 C34 N9 172.35(18) . . . . ?
C36 C35 C34 C33 -9.7(3) . . . . ?
C36 C35 C42 N12 177.15(18) . . . . ?
C36 C35 C42 C43 1.6(3) . . . . ?
C34 N9 C30 C31 -2.4(3) . . . . ?
C34 N9 C30 C28 177.27(17) . . . . ?
C34 C35 C42 N12 -61.3(2) . . . . ?
C34 C35 C42 C43 123.2(2) . . . . ?
C30 N9 C34 C35 -179.97(17) . . . . ?
C30 N9 C34 C33 2.1(3) . . . . ?
C30 C31 C32 C33 0.8(3) . . . . ?
C30 C28 C27 N11 -56.1(3) . . . . ?
C30 C28 C27 C26 125.9(2) . . . . ?
C30 C28 C51 N10 72.5(2) . . . . ?
C30 C28 C51 C50 -108.9(2) . . . . ?
C31 C30 C28 C29 8.2(3) . . . . ?
C31 C30 C28 C27 -111.7(2) . . . . ?
C31 C30 C28 C51 128.2(2) . . . . ?
C31 C32 C33 C34 -1.2(3) . . . . ?
C28 C30 C31 C32 -178.69(19) . . . . ?
C28 C27 N11 Mn1 -6.0(3) . . . . ?
C28 C27 N11 C23 -176.2(2) . . . . ?
C28 C27 C26 C25 177.4(2) . . . . ?
C28 C51 C50 C49 -174.3(2) . . . . ?
C29 C28 C27 N11 -176.7(2) . . . . ?
C29 C28 C27 C26 5.3(3) . . . . ?
C29 C28 C51 N10 -166.9(2) . . . . ?
C29 C28 C51 C50 11.7(3) . . . . ?
C27 C28 C51 N10 -48.8(3) . . . . ?
C27 C28 C51 C50 129.8(2) . . . . ?
C27 N11 C23 C24 -1.9(4) . . . . ?
N11 C27 C26 C25 -0.6(4) . . . . ?
N11 C23 C24 C25 0.8(4) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C24 C25 C26 C27 -0.6(4) . . . . ?
C26 C27 N11 Mn1 172.03(17) . . . . ?
C26 C27 N11 C23 1.8(3) . . . . ?
C51 N10 C47 C48 3.2(4) . . . . ?
C51 C28 C27 N11 65.1(2) . . . . ?
C51 C28 C27 C26 -112.9(2) . . . . ?
C51 C50 C49 C48 1.3(4) . . . . ?
C50 C49 C48 C47 -4.4(4) . . . . ?
C49 C48 C47 N10 2.3(4) . . . . ?
C47 N10 C51 C28 172.2(2) . . . . ?
C47 N10 C51 C50 -6.4(3) . . . . ?
C42 N12 C46 C45 -1.2(3) . . . . ?
C42 C35 C34 N9 51.0(2) . . . . ?
C42 C35 C34 C33 -131.0(2) . . . . ?
C42 C43 C44 C45 -0.8(3) . . . . ?
C43 C44 C45 C46 1.8(3) . . . . ?
C44 C45 C46 N12 -0.8(3) . . . . ?
C46 N12 C42 C35 -173.34(18) . . . . ?
C46 N12 C42 C43 2.3(3) . . . . ?
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 0.500 229 57 '3 CH3OH'
2 0.000 0.500 0.000 229 57 '3 CH3OH'
3 0.500 0.500 0.500 130 35 '2 CH3OH'
4 0.500 1.000 1.000 130 35 '2 CH3OH'
