#------------------------------------------------------------------------------
#$Date: 2023-09-20 01:51:33 +0300 (Wed, 20 Sep 2023) $
#$Revision: 286419 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/39/7713979.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_7713979
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 N13 Ni'
_chemical_formula_sum            'C51 H36 Fe N13 Ni'
_chemical_formula_weight         945.49
_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                 102.266(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4824(11)
_cell_length_b                   14.1597(12)
_cell_length_c                   25.064(2)
_cell_measurement_reflns_used    9072
_cell_measurement_temperature    100
_cell_measurement_theta_max      53.02
_cell_measurement_theta_min      2.92
_cell_volume                     4675.7(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_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
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0894
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            62227
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.096
_diffrn_reflns_theta_max         53.096
_diffrn_reflns_theta_min         2.918
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.179
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.3916
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1555 before and 0.0840 after correction.
The Ratio of minimum to maximum transmission is 0.5218.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       block
_exptl_crystal_F_000             1948
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         8249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0724
_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)+(0.0492P)²+26.7369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.1822
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6592
_reflns_number_total             8249
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02200e2.cif
_cod_data_source_block           230329n-1_a_sq
_cod_database_code               7713979
_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:
 C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C31(H31),
  C32(H32), C33(H33), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43),
 C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C36(H36A,H36B,H36C)
;
_platon_squeeze_special_details
;
A solvent mask was calculated and 184 electrons were 
found in a volume of 688Å³ 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
Ni1 Ni 0.79917(5) 0.50123(5) 0.35215(3) 0.01931(18) Uani 1 1 d . . . . .
Fe1 Fe 0.71144(5) 0.49317(5) 0.14761(3) 0.02101(19) Uani 1 1 d . . . . .
N1 N 0.7754(3) 0.5135(3) 0.27093(17) 0.0273(10) Uani 1 1 d . . . . .
N2 N 0.9340(5) 0.5296(4) 0.1371(3) 0.073(2) Uani 1 1 d . . . . .
N3 N 0.4963(4) 0.4526(4) 0.1692(2) 0.0389(12) Uani 1 1 d . . . . .
N4 N 0.6693(3) 0.4804(3) 0.06957(16) 0.0227(9) Uani 1 1 d . . . . .
N5 N 0.7315(3) 0.3582(3) 0.14141(16) 0.0222(9) Uani 1 1 d . . . . .
N6 N 0.6758(3) 0.6227(3) 0.12974(16) 0.0239(9) Uani 1 1 d . . . . .
N7 N 0.7203(3) 0.2320(3) 0.08363(16) 0.0242(9) Uani 1 1 d . . . . .
N8 N 0.6204(4) 0.7300(3) 0.06122(18) 0.0313(10) Uani 1 1 d . . . . .
N9 N 0.8298(3) 0.4829(3) 0.43484(15) 0.0190(8) Uani 1 1 d . . . . .
N10 N 0.8790(3) 0.6289(3) 0.36306(16) 0.0218(9) Uani 1 1 d . . . . .
N11 N 0.6791(3) 0.5936(3) 0.35905(17) 0.0239(9) Uani 1 1 d . . . . .
N12 N 0.9225(3) 0.4067(3) 0.35139(16) 0.0213(9) Uani 1 1 d . . . . .
N13 N 0.7144(3) 0.3771(3) 0.34463(16) 0.0217(9) Uani 1 1 d . . . . .
C1 C 0.7527(4) 0.5063(3) 0.2239(2) 0.0246(11) Uani 1 1 d . . . . .
C2 C 0.8530(5) 0.5172(4) 0.1411(3) 0.0389(15) Uani 1 1 d . . . . .
C3 C 0.5744(5) 0.4678(4) 0.1597(2) 0.0278(12) Uani 1 1 d . . . . .
C4 C 0.7623(4) 0.2793(3) 0.17293(19) 0.0210(10) Uani 1 1 d . . . . .
C5 C 0.7952(4) 0.2686(3) 0.2295(2) 0.0244(11) Uani 1 1 d . . . . .
H5 H 0.798867 0.320687 0.253761 0.029 Uiso 1 1 calc R U . . .
C6 C 0.8222(4) 0.1773(4) 0.2484(2) 0.0260(11) Uani 1 1 d . . . . .
H6 H 0.846297 0.167162 0.286458 0.031 Uiso 1 1 calc R U . . .
C7 C 0.8146(4) 0.1010(4) 0.2127(2) 0.0299(12) Uani 1 1 d . . . . .
H7 H 0.833701 0.040106 0.227289 0.036 Uiso 1 1 calc R U . . .
C8 C 0.7803(4) 0.1104(4) 0.1569(2) 0.0251(11) Uani 1 1 d . . . . .
H8 H 0.773472 0.057208 0.133270 0.030 Uiso 1 1 calc R U . . .
C9 C 0.7560(4) 0.2016(3) 0.1367(2) 0.0221(10) Uani 1 1 d . . . . .
C10 C 0.7067(4) 0.3240(4) 0.0892(2) 0.0239(11) Uani 1 1 d . . . . .
C11 C 0.6694(4) 0.3944(4) 0.0472(2) 0.0257(11) Uani 1 1 d . . . . .
C12 C 0.6346(4) 0.3818(4) -0.0087(2) 0.0307(12) Uani 1 1 d . . . . .
H12 H 0.630864 0.320680 -0.024632 0.037 Uiso 1 1 calc R U . . .
C13 C 0.6053(4) 0.4618(4) -0.0406(2) 0.0327(13) Uani 1 1 d . . . . .
H13 H 0.583822 0.455487 -0.079058 0.039 Uiso 1 1 calc R U . . .
C14 C 0.6073(4) 0.5511(4) -0.0167(2) 0.0315(12) Uani 1 1 d . . . . .
H14 H 0.587124 0.605370 -0.038562 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6391(4) 0.5590(4) 0.0393(2) 0.0268(11) Uani 1 1 d . . . . .
C16 C 0.6440(4) 0.6409(4) 0.0746(2) 0.0261(11) Uani 1 1 d . . . . .
C17 C 0.6396(4) 0.7747(4) 0.1119(2) 0.0270(11) Uani 1 1 d . . . . .
C18 C 0.6722(4) 0.7096(4) 0.1543(2) 0.0248(11) Uani 1 1 d . . . . .
C19 C 0.6959(4) 0.7367(4) 0.2090(2) 0.0264(11) Uani 1 1 d . . . . .
H19 H 0.718434 0.692097 0.237287 0.032 Uiso 1 1 calc R U . . .
C20 C 0.6851(4) 0.8321(4) 0.2203(2) 0.0318(12) Uani 1 1 d . . . . .
H20 H 0.700647 0.853313 0.257097 0.038 Uiso 1 1 calc R U . . .
C21 C 0.6518(4) 0.8970(4) 0.1783(2) 0.0332(13) Uani 1 1 d . . . . .
H21 H 0.644205 0.961228 0.187583 0.040 Uiso 1 1 calc R U . . .
C22 C 0.6293(4) 0.8717(4) 0.1237(2) 0.0325(13) Uani 1 1 d . . . . .
H22 H 0.608023 0.916883 0.095561 0.039 Uiso 1 1 calc R U . . .
C23 C 0.5888(4) 0.5943(4) 0.3232(2) 0.0284(12) Uani 1 1 d . . . . .
H23 H 0.583187 0.561233 0.289680 0.034 Uiso 1 1 calc R U . . .
C24 C 0.5033(4) 0.6412(4) 0.3330(3) 0.0369(14) Uani 1 1 d . . . . .
H24 H 0.441511 0.642849 0.306394 0.044 Uiso 1 1 calc R U . . .
C25 C 0.5124(4) 0.6853(4) 0.3830(3) 0.0424(15) Uani 1 1 d . . . . .
H25 H 0.454737 0.713808 0.392418 0.051 Uiso 1 1 calc R U . . .
C26 C 0.6053(4) 0.6880(4) 0.4195(3) 0.0370(14) Uani 1 1 d . . . . .
H26 H 0.611941 0.719089 0.453612 0.044 Uiso 1 1 calc R U . . .
C27 C 0.6890(4) 0.6443(4) 0.4053(2) 0.0266(11) Uani 1 1 d . . . . .
C28 C 0.7965(4) 0.6544(4) 0.4408(2) 0.0275(12) Uani 1 1 d . . . . .
C29 C 0.7958(4) 0.7295(4) 0.4851(2) 0.0341(13) Uani 1 1 d . . . . .
H29A H 0.771303 0.789583 0.467807 0.051 Uiso 1 1 calc R U . . .
H29B H 0.864721 0.737742 0.506906 0.051 Uiso 1 1 calc R U . . .
H29C H 0.750775 0.708954 0.508883 0.051 Uiso 1 1 calc R U . . .
C30 C 0.8332(4) 0.5590(4) 0.4678(2) 0.0247(11) Uani 1 1 d . . . . .
C31 C 0.8674(4) 0.5508(4) 0.5237(2) 0.0320(13) Uani 1 1 d . . . . .
H31 H 0.869925 0.604540 0.546636 0.038 Uiso 1 1 calc R U . . .
C32 C 0.8978(4) 0.4637(4) 0.5458(2) 0.0335(13) Uani 1 1 d . . . . .
H32 H 0.923062 0.457398 0.583972 0.040 Uiso 1 1 calc R U . . .
C33 C 0.8916(4) 0.3860(4) 0.5123(2) 0.0293(12) Uani 1 1 d . . . . .
H33 H 0.911209 0.325459 0.527237 0.035 Uiso 1 1 calc R U . . .
C34 C 0.8559(4) 0.3972(4) 0.4561(2) 0.0246(11) Uani 1 1 d . . . . .
C35 C 0.8501(4) 0.3130(3) 0.4170(2) 0.0245(11) Uani 1 1 d . . . . .
C36 C 0.8741(4) 0.2211(4) 0.4503(2) 0.0326(13) Uani 1 1 d . . . . .
H36A H 0.943132 0.224410 0.472706 0.049 Uiso 1 1 calc R U . . .
H36B H 0.868913 0.167173 0.425376 0.049 Uiso 1 1 calc R U . . .
H36C H 0.825583 0.213278 0.474085 0.049 Uiso 1 1 calc R U . . .
C37 C 0.7453(4) 0.3033(4) 0.37776(19) 0.0226(11) Uani 1 1 d . . . . .
C38 C 0.6888(4) 0.2202(4) 0.3737(2) 0.0300(12) Uani 1 1 d . . . . .
H38 H 0.711268 0.169243 0.397849 0.036 Uiso 1 1 calc R U . . .
C39 C 0.5998(4) 0.2119(4) 0.3344(2) 0.0319(13) Uani 1 1 d . . . . .
H39 H 0.560097 0.155985 0.331892 0.038 Uiso 1 1 calc R U . . .
C40 C 0.5696(4) 0.2865(4) 0.2990(2) 0.0310(12) Uani 1 1 d . . . . .
H40 H 0.510038 0.282330 0.270969 0.037 Uiso 1 1 calc R U . . .
C41 C 0.6280(4) 0.3663(4) 0.3054(2) 0.0281(12) Uani 1 1 d . . . . .
H41 H 0.607125 0.417403 0.281027 0.034 Uiso 1 1 calc R U . . .
C42 C 0.9294(4) 0.3260(3) 0.38141(19) 0.0215(10) Uani 1 1 d . . . . .
C43 C 1.0021(4) 0.2585(4) 0.3779(2) 0.0287(12) Uani 1 1 d . . . . .
H43 H 1.005258 0.201707 0.398299 0.034 Uiso 1 1 calc R U . . .
C44 C 1.0701(4) 0.2739(4) 0.3445(2) 0.0338(13) Uani 1 1 d . . . . .
H44 H 1.120540 0.228147 0.342337 0.041 Uiso 1 1 calc R U . . .
C45 C 1.0644(4) 0.3553(4) 0.3148(2) 0.0317(12) Uani 1 1 d . . . . .
H45 H 1.111145 0.367843 0.292175 0.038 Uiso 1 1 calc R U . . .
C46 C 0.9874(4) 0.4196(4) 0.3187(2) 0.0269(11) Uani 1 1 d . . . . .
H46 H 0.981139 0.475084 0.296931 0.032 Uiso 1 1 calc R U . . .
C47 C 0.9342(4) 0.6585(4) 0.3272(2) 0.0266(11) Uani 1 1 d . . . . .
H47 H 0.939337 0.618689 0.297371 0.032 Uiso 1 1 calc R U . . .
C48 C 0.9835(4) 0.7448(4) 0.3323(2) 0.0303(12) Uani 1 1 d . . . . .
H48 H 1.022477 0.763251 0.306609 0.036 Uiso 1 1 calc R U . . .
C49 C 0.9755(4) 0.8036(4) 0.3749(2) 0.0315(12) Uani 1 1 d . . . . .
H49 H 1.010123 0.862437 0.379661 0.038 Uiso 1 1 calc R U . . .
C50 C 0.9160(4) 0.7750(4) 0.4106(2) 0.0308(12) Uani 1 1 d . . . . .
H50 H 0.907701 0.814912 0.439780 0.037 Uiso 1 1 calc R U . . .
C51 C 0.8684(4) 0.6874(4) 0.4035(2) 0.0242(11) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 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'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3357 3.2904 '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
N1 Ni1 N9 176.62(17) . . ?
N1 Ni1 N10 91.42(17) . . ?
N1 Ni1 N11 93.99(17) . . ?
N1 Ni1 N12 90.10(16) . . ?
N1 Ni1 N13 90.85(17) . . ?
N9 Ni1 N10 89.41(15) . . ?
N9 Ni1 N11 89.37(16) . . ?
N9 Ni1 N12 86.53(15) . . ?
N9 Ni1 N13 88.48(16) . . ?
N10 Ni1 N11 80.59(15) . . ?
N10 Ni1 N12 99.35(15) . . ?
N11 Ni1 N12 175.90(16) . . ?
N13 Ni1 N10 176.50(16) . . ?
N13 Ni1 N11 96.59(16) . . ?
N13 Ni1 N12 83.31(15) . . ?
N4 Fe1 N5 80.91(17) . . ?
N4 Fe1 C2 90.8(2) . . ?
N4 Fe1 C3 93.16(19) . . ?
N5 Fe1 C2 90.5(2) . . ?
N5 Fe1 C3 89.1(2) . . ?
N6 Fe1 N4 81.27(17) . . ?
N6 Fe1 N5 162.15(17) . . ?
N6 Fe1 C2 90.8(2) . . ?
N6 Fe1 C3 90.8(2) . . ?
C1 Fe1 N4 179.7(2) . . ?
C1 Fe1 N5 99.34(19) . . ?
C1 Fe1 N6 98.48(19) . . ?
C1 Fe1 C2 89.1(3) . . ?
C1 Fe1 C3 86.9(2) . . ?
C3 Fe1 C2 175.9(2) . . ?
C1 N1 Ni1 168.3(4) . . ?
C11 N4 Fe1 119.0(3) . . ?
C11 N4 C15 122.5(4) . . ?
C15 N4 Fe1 118.5(3) . . ?
C4 N5 Fe1 141.4(3) . . ?
C10 N5 Fe1 114.5(3) . . ?
C10 N5 C4 104.1(4) . . ?
C16 N6 Fe1 114.8(3) . . ?
C16 N6 C18 104.3(4) . . ?
C18 N6 Fe1 140.9(3) . . ?
C10 N7 C9 103.4(4) . . ?
C16 N8 C17 102.3(4) . . ?
C30 N9 Ni1 119.5(3) . . ?
C34 N9 Ni1 119.8(3) . . ?
C34 N9 C30 120.3(4) . . ?
C47 N10 Ni1 121.5(3) . . ?
C51 N10 Ni1 119.9(3) . . ?
C51 N10 C47 118.4(4) . . ?
C23 N11 Ni1 123.1(3) . . ?
C27 N11 Ni1 117.5(3) . . ?
C27 N11 C23 118.7(4) . . ?
C42 N12 Ni1 118.9(3) . . ?
C46 N12 Ni1 122.3(3) . . ?
C46 N12 C42 118.6(4) . . ?
C37 N13 Ni1 120.5(3) . . ?
C37 N13 C41 117.6(4) . . ?
C41 N13 Ni1 121.8(3) . . ?
N1 C1 Fe1 178.1(5) . . ?
N2 C2 Fe1 179.0(6) . . ?
N3 C3 Fe1 176.9(5) . . ?
N5 C4 C5 131.2(4) . . ?
N5 C4 C9 106.9(4) . . ?
C5 C4 C9 121.9(4) . . ?
C4 C5 H5 121.7 . . ?
C6 C5 C4 116.6(5) . . ?
C6 C5 H5 121.7 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(5) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 118.7 . . ?
C8 C7 C6 122.6(5) . . ?
C8 C7 H7 118.7 . . ?
C7 C8 H8 121.4 . . ?
C7 C8 C9 117.2(5) . . ?
C9 C8 H8 121.4 . . ?
N7 C9 C4 109.6(4) . . ?
N7 C9 C8 129.9(4) . . ?
C8 C9 C4 120.4(4) . . ?
N5 C10 C11 115.2(4) . . ?
N7 C10 N5 115.9(4) . . ?
N7 C10 C11 128.9(5) . . ?
N4 C11 C10 110.4(4) . . ?
N4 C11 C12 120.5(5) . . ?
C12 C11 C10 129.1(5) . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 117.9(5) . . ?
C13 C12 H12 121.1 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(5) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.9(5) . . ?
C15 C14 H14 120.6 . . ?
N4 C15 C14 119.4(5) . . ?
N4 C15 C16 110.1(4) . . ?
C14 C15 C16 130.5(5) . . ?
N6 C16 C15 115.2(4) . . ?
N8 C16 N6 116.0(5) . . ?
N8 C16 C15 128.8(5) . . ?
N8 C17 C18 111.0(4) . . ?
N8 C17 C22 128.5(5) . . ?
C18 C17 C22 120.5(5) . . ?
N6 C18 C17 106.4(4) . . ?
N6 C18 C19 131.4(5) . . ?
C19 C18 C17 122.2(5) . . ?
C18 C19 H19 121.5 . . ?
C18 C19 C20 117.1(5) . . ?
C20 C19 H19 121.5 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.9(5) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 118.6 . . ?
C22 C21 C20 122.9(5) . . ?
C22 C21 H21 118.6 . . ?
C17 C22 H22 121.8 . . ?
C21 C22 C17 116.4(5) . . ?
C21 C22 H22 121.8 . . ?
N11 C23 H23 118.4 . . ?
N11 C23 C24 123.1(5) . . ?
C24 C23 H23 118.4 . . ?
C23 C24 H24 121.4 . . ?
C25 C24 C23 117.1(5) . . ?
C25 C24 H24 121.4 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.3(6) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.1(5) . . ?
C27 C26 H26 120.5 . . ?
N11 C27 C26 121.1(5) . . ?
N11 C27 C28 117.3(4) . . ?
C26 C27 C28 121.6(5) . . ?
C27 C28 C29 109.4(4) . . ?
C27 C28 C30 110.3(4) . . ?
C27 C28 C51 108.1(4) . . ?
C29 C28 C30 109.8(4) . . ?
C29 C28 C51 109.1(4) . . ?
C30 C28 C51 110.1(4) . . ?
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 . . ?
N9 C30 C28 117.6(4) . . ?
N9 C30 C31 120.9(5) . . ?
C31 C30 C28 121.6(5) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.2(5) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(5) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.1(5) . . ?
C34 C33 H33 120.4 . . ?
N9 C34 C33 120.5(5) . . ?
N9 C34 C35 118.4(4) . . ?
C33 C34 C35 121.0(5) . . ?
C34 C35 C36 109.5(4) . . ?
C34 C35 C37 113.0(4) . . ?
C34 C35 C42 109.2(4) . . ?
C36 C35 C37 109.1(4) . . ?
C36 C35 C42 108.8(4) . . ?
C42 C35 C37 107.1(4) . . ?
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 . . ?
N13 C37 C35 116.4(4) . . ?
N13 C37 C38 121.2(5) . . ?
C38 C37 C35 122.2(5) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.1(5) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.6 . . ?
C40 C39 C38 118.8(5) . . ?
C40 C39 H39 120.6 . . ?
C39 C40 H40 120.9 . . ?
C41 C40 C39 118.2(5) . . ?
C41 C40 H40 120.9 . . ?
N13 C41 C40 124.0(5) . . ?
N13 C41 H41 118.0 . . ?
C40 C41 H41 118.0 . . ?
N12 C42 C35 116.5(4) . . ?
N12 C42 C43 120.7(5) . . ?
C43 C42 C35 122.8(5) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 119.9(5) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.7(5) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 121.1 . . ?
C44 C45 C46 117.9(5) . . ?
C46 C45 H45 121.1 . . ?
N12 C46 C45 123.2(5) . . ?
N12 C46 H46 118.4 . . ?
C45 C46 H46 118.4 . . ?
N10 C47 H47 118.9 . . ?
N10 C47 C48 122.3(5) . . ?
C48 C47 H47 118.9 . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.4(5) . . ?
C49 C48 H48 120.3 . . ?
C48 C49 H49 120.8 . . ?
C48 C49 C50 118.4(5) . . ?
C50 C49 H49 120.8 . . ?
C49 C50 H50 120.2 . . ?
C49 C50 C51 119.6(5) . . ?
C51 C50 H50 120.2 . . ?
N10 C51 C28 116.8(4) . . ?
N10 C51 C50 121.8(5) . . ?
C50 C51 C28 121.3(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
Ni1 N1 2.000(4) . ?
Ni1 N9 2.042(4) . ?
Ni1 N10 2.092(4) . ?
Ni1 N11 2.117(4) . ?
Ni1 N12 2.138(4) . ?
Ni1 N13 2.083(4) . ?
Fe1 N4 1.926(4) . ?
Fe1 N5 1.941(4) . ?
Fe1 N6 1.924(4) . ?
Fe1 C1 1.884(5) . ?
Fe1 C2 1.979(6) . ?
Fe1 C3 1.968(6) . ?
N1 C1 1.157(7) . ?
N2 C2 1.131(8) . ?
N3 C3 1.148(7) . ?
N4 C11 1.340(6) . ?
N4 C15 1.360(6) . ?
N5 C4 1.380(6) . ?
N5 C10 1.368(6) . ?
N6 C16 1.380(6) . ?
N6 C18 1.381(6) . ?
N7 C9 1.383(6) . ?
N7 C10 1.327(6) . ?
N8 C16 1.327(7) . ?
N8 C17 1.394(7) . ?
N9 C30 1.353(6) . ?
N9 C34 1.342(6) . ?
N10 C47 1.350(7) . ?
N10 C51 1.340(6) . ?
N11 C23 1.351(6) . ?
N11 C27 1.346(6) . ?
N12 C42 1.360(6) . ?
N12 C46 1.333(6) . ?
N13 C37 1.344(6) . ?
N13 C41 1.364(6) . ?
C4 C5 1.401(7) . ?
C4 C9 1.418(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.401(7) . ?
C10 C11 1.460(7) . ?
C11 C12 1.391(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.397(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(7) . ?
C15 C16 1.451(7) . ?
C17 C18 1.405(7) . ?
C17 C22 1.417(7) . ?
C18 C19 1.392(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(8) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.397(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.398(8) . ?
C27 C28 1.538(7) . ?
C28 C29 1.538(7) . ?
C28 C30 1.546(7) . ?
C28 C51 1.555(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.383(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.398(7) . ?
C34 C35 1.535(7) . ?
C35 C36 1.543(7) . ?
C35 C37 1.548(7) . ?
C35 C42 1.543(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.394(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.367(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.382(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.365(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.399(7) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.384(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.376(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.384(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.390(7) . ?
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
Ni1 N9 C30 C28 9.7(6) . . . . ?
Ni1 N9 C30 C31 -171.0(4) . . . . ?
Ni1 N9 C34 C33 170.5(4) . . . . ?
Ni1 N9 C34 C35 -6.8(6) . . . . ?
Ni1 N10 C47 C48 176.8(4) . . . . ?
Ni1 N10 C51 C28 0.8(6) . . . . ?
Ni1 N10 C51 C50 -176.8(4) . . . . ?
Ni1 N11 C23 C24 167.2(4) . . . . ?
Ni1 N11 C27 C26 -163.6(4) . . . . ?
Ni1 N11 C27 C28 18.1(6) . . . . ?
Ni1 N12 C42 C35 -4.1(5) . . . . ?
Ni1 N12 C42 C43 173.6(3) . . . . ?
Ni1 N12 C46 C45 -175.5(4) . . . . ?
Ni1 N13 C37 C35 -5.5(6) . . . . ?
Ni1 N13 C37 C38 179.2(4) . . . . ?
Ni1 N13 C41 C40 -179.7(4) . . . . ?
Fe1 N4 C11 C10 -1.8(6) . . . . ?
Fe1 N4 C11 C12 176.7(4) . . . . ?
Fe1 N4 C15 C14 -179.1(4) . . . . ?
Fe1 N4 C15 C16 -0.9(6) . . . . ?
Fe1 N5 C4 C5 -0.3(9) . . . . ?
Fe1 N5 C4 C9 179.9(4) . . . . ?
Fe1 N5 C10 N7 179.5(3) . . . . ?
Fe1 N5 C10 C11 0.0(6) . . . . ?
Fe1 N6 C16 N8 -179.0(4) . . . . ?
Fe1 N6 C16 C15 2.1(6) . . . . ?
Fe1 N6 C18 C17 177.9(4) . . . . ?
Fe1 N6 C18 C19 -0.8(10) . . . . ?
N4 C11 C12 C13 3.5(8) . . . . ?
N4 C15 C16 N6 -0.8(6) . . . . ?
N4 C15 C16 N8 -179.5(5) . . . . ?
N5 C4 C5 C6 -179.3(5) . . . . ?
N5 C4 C9 N7 -0.9(5) . . . . ?
N5 C4 C9 C8 -178.5(5) . . . . ?
N5 C10 C11 N4 1.1(6) . . . . ?
N5 C10 C11 C12 -177.2(5) . . . . ?
N6 C18 C19 C20 179.1(5) . . . . ?
N7 C10 C11 N4 -178.3(5) . . . . ?
N7 C10 C11 C12 3.4(9) . . . . ?
N8 C17 C18 N6 1.4(6) . . . . ?
N8 C17 C18 C19 -179.8(5) . . . . ?
N8 C17 C22 C21 178.8(5) . . . . ?
N9 C30 C31 C32 -0.3(8) . . . . ?
N9 C34 C35 C36 -175.0(4) . . . . ?
N9 C34 C35 C37 -53.2(6) . . . . ?
N9 C34 C35 C42 65.9(6) . . . . ?
N10 C47 C48 C49 -0.8(8) . . . . ?
N11 C23 C24 C25 -2.7(8) . . . . ?
N11 C27 C28 C29 169.0(5) . . . . ?
N11 C27 C28 C30 -70.1(6) . . . . ?
N11 C27 C28 C51 50.3(6) . . . . ?
N12 C42 C43 C44 1.6(7) . . . . ?
N13 C37 C38 C39 1.0(8) . . . . ?
C4 N5 C10 N7 -1.5(6) . . . . ?
C4 N5 C10 C11 179.0(4) . . . . ?
C4 C5 C6 C7 -1.3(8) . . . . ?
C5 C4 C9 N7 179.3(4) . . . . ?
C5 C4 C9 C8 1.7(8) . . . . ?
C5 C6 C7 C8 0.1(8) . . . . ?
C6 C7 C8 C9 2.1(8) . . . . ?
C7 C8 C9 N7 -179.9(5) . . . . ?
C7 C8 C9 C4 -2.9(7) . . . . ?
C9 N7 C10 N5 1.0(6) . . . . ?
C9 N7 C10 C11 -179.6(5) . . . . ?
C9 C4 C5 C6 0.5(7) . . . . ?
C10 N5 C4 C5 -178.8(5) . . . . ?
C10 N5 C4 C9 1.4(5) . . . . ?
C10 N7 C9 C4 0.0(5) . . . . ?
C10 N7 C9 C8 177.3(5) . . . . ?
C10 C11 C12 C13 -178.3(5) . . . . ?
C11 N4 C15 C14 -0.1(8) . . . . ?
C11 N4 C15 C16 178.1(5) . . . . ?
C11 C12 C13 C14 -2.5(8) . . . . ?
C12 C13 C14 C15 0.2(9) . . . . ?
C13 C14 C15 N4 1.1(8) . . . . ?
C13 C14 C15 C16 -176.7(6) . . . . ?
C14 C15 C16 N6 177.2(5) . . . . ?
C14 C15 C16 N8 -1.5(10) . . . . ?
C15 N4 C11 C10 179.2(5) . . . . ?
C15 N4 C11 C12 -2.3(8) . . . . ?
C16 N6 C18 C17 -0.9(5) . . . . ?
C16 N6 C18 C19 -179.5(5) . . . . ?
C16 N8 C17 C18 -1.3(6) . . . . ?
C16 N8 C17 C22 179.2(6) . . . . ?
C17 N8 C16 N6 0.8(6) . . . . ?
C17 N8 C16 C15 179.5(5) . . . . ?
C17 C18 C19 C20 0.6(8) . . . . ?
C18 N6 C16 N8 0.1(6) . . . . ?
C18 N6 C16 C15 -178.8(4) . . . . ?
C18 C17 C22 C21 -0.7(8) . . . . ?
C18 C19 C20 C21 0.1(8) . . . . ?
C19 C20 C21 C22 -1.1(9) . . . . ?
C20 C21 C22 C17 1.3(8) . . . . ?
C22 C17 C18 N6 -179.1(5) . . . . ?
C22 C17 C18 C19 -0.3(8) . . . . ?
C23 N11 C27 C26 7.4(8) . . . . ?
C23 N11 C27 C28 -170.8(5) . . . . ?
C23 C24 C25 C26 4.8(9) . . . . ?
C24 C25 C26 C27 -1.0(9) . . . . ?
C25 C26 C27 N11 -5.3(9) . . . . ?
C25 C26 C27 C28 172.8(5) . . . . ?
C26 C27 C28 C29 -9.2(7) . . . . ?
C26 C27 C28 C30 111.7(6) . . . . ?
C26 C27 C28 C51 -127.9(5) . . . . ?
C27 N11 C23 C24 -3.4(8) . . . . ?
C27 C28 C30 N9 53.5(6) . . . . ?
C27 C28 C30 C31 -125.8(5) . . . . ?
C27 C28 C51 N10 -62.1(6) . . . . ?
C27 C28 C51 C50 115.4(5) . . . . ?
C28 C30 C31 C32 179.0(5) . . . . ?
C29 C28 C30 N9 174.2(4) . . . . ?
C29 C28 C30 C31 -5.1(7) . . . . ?
C29 C28 C51 N10 179.0(4) . . . . ?
C29 C28 C51 C50 -3.5(7) . . . . ?
C30 N9 C34 C33 -3.1(7) . . . . ?
C30 N9 C34 C35 179.6(4) . . . . ?
C30 C28 C51 N10 58.4(6) . . . . ?
C30 C28 C51 C50 -124.1(5) . . . . ?
C30 C31 C32 C33 -1.6(8) . . . . ?
C31 C32 C33 C34 1.1(8) . . . . ?
C32 C33 C34 N9 1.2(8) . . . . ?
C32 C33 C34 C35 178.4(5) . . . . ?
C33 C34 C35 C36 7.7(7) . . . . ?
C33 C34 C35 C37 129.5(5) . . . . ?
C33 C34 C35 C42 -111.4(5) . . . . ?
C34 N9 C30 C28 -176.7(4) . . . . ?
C34 N9 C30 C31 2.6(7) . . . . ?
C34 C35 C37 N13 59.7(6) . . . . ?
C34 C35 C37 C38 -125.1(5) . . . . ?
C34 C35 C42 N12 -57.2(5) . . . . ?
C34 C35 C42 C43 125.3(5) . . . . ?
C35 C37 C38 C39 -174.1(5) . . . . ?
C35 C42 C43 C44 179.0(5) . . . . ?
C36 C35 C37 N13 -178.2(4) . . . . ?
C36 C35 C37 C38 -3.0(7) . . . . ?
C36 C35 C42 N12 -176.7(4) . . . . ?
C36 C35 C42 C43 5.8(6) . . . . ?
C37 N13 C41 C40 2.2(7) . . . . ?
C37 C35 C42 N12 65.5(5) . . . . ?
C37 C35 C42 C43 -112.1(5) . . . . ?
C37 C38 C39 C40 1.3(8) . . . . ?
C38 C39 C40 C41 -1.8(8) . . . . ?
C39 C40 C41 N13 0.1(8) . . . . ?
C41 N13 C37 C35 172.7(4) . . . . ?
C41 N13 C37 C38 -2.6(7) . . . . ?
C42 N12 C46 C45 -1.9(7) . . . . ?
C42 C35 C37 N13 -60.6(5) . . . . ?
C42 C35 C37 C38 114.7(5) . . . . ?
C42 C43 C44 C45 -0.8(8) . . . . ?
C43 C44 C45 C46 -1.2(8) . . . . ?
C44 C45 C46 N12 2.6(8) . . . . ?
C46 N12 C42 C35 -177.9(4) . . . . ?
C46 N12 C42 C43 -0.3(7) . . . . ?
C47 N10 C51 C28 174.7(4) . . . . ?
C47 N10 C51 C50 -2.8(7) . . . . ?
C47 C48 C49 C50 -1.5(8) . . . . ?
C48 C49 C50 C51 1.7(8) . . . . ?
C49 C50 C51 N10 0.5(8) . . . . ?
C49 C50 C51 C28 -176.9(5) . . . . ?
C51 N10 C47 C48 3.0(7) . . . . ?
C51 C28 C30 N9 -65.6(6) . . . . ?
C51 C28 C30 C31 115.0(5) . . . . ?
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 0.500 219 59 '3 CH3OH'
2 0.000 0.500 0.000 219 59 '3 CH3OH'
3 0.500 0.500 0.500 125 33 '2 CH3OH'
4 0.500 1.000 0.000 125 34 '2 CH3OH'
