#------------------------------------------------------------------------------
#$Date: 2024-09-06 03:58:19 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294585 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/59/7715945.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_7715945
loop_
_publ_author_name
'Zhang, Kenneth'
'Wallis, Matthew J.'
'Craze, Alexander R.'
'Hayami, Shinya'
'Min, Hyunsung'
'Fanna, Daniel J.'
'Bhadbhade, Mohan M.'
'Tian, Ruoming'
'Marjo, Christopher E.'
'Lindoy, Leonard F.'
'Li, Feng'
_publ_section_title
;
 Spin crossover of a Fe(II) mononuclear complex induced by intermolecular
 factors involving chloride and solvent ordering.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14144
_journal_page_last               14152
_journal_paper_doi               10.1039/d4dt00706a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C33 H33 Fe N13, 2(Cl), 2(C H4 O), O, C O, 1.3[H2O]'
_chemical_formula_sum            'C36 H43.6 Cl2 Fe N13 O5.3'
_chemical_formula_weight         869.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-03-07
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-08 deposited with the CCDC.	2024-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 129.70(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.341(7)
_cell_length_b                   16.381(3)
_cell_length_c                   20.675(4)
_cell_measurement_reflns_used    2564
_cell_measurement_temperature    200
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.39
_cell_volume                     8427(5)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200.00
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.791
_diffrn_measurement_device_type  MX1
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.791
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53513
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.791
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.701
_diffrn_reflns_theta_min         1.488
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       block
_exptl_crystal_F_000             3624
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Vapour Diffusion of Diethyl Ether'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8626
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0468
_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)+(0.0822P)²+12.1634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1363
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8272
_reflns_number_total             8626
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00706a2.cif
_cod_data_source_block           check_a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7715944--7715949.cif.'
_cod_original_cell_volume        8427(4)
_cod_original_formula_sum        'C36 H43.60 Cl2 Fe N13 O5.30'
_cod_database_code               7715945
_shelx_shelxl_version_number     2019/1
_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   0.948
_shelx_estimated_absorpt_t_min   0.899
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N4A-C7A = N4A-C11A
 1.3 with sigma of 0.02
 C11A-C10A = C10A-C9A = C8A-C9A = C7A-C8A
 1.4 with sigma of 0.02
 N4C-C11C = N4C-C7C
 1.3 with sigma of 0.02
 C7C-C8C = C8C-C9C = C10C-C9C = C11C-C10C
 1.4 with sigma of 0.02
 N4B-C11B = N4B-C7B
 1.3 with sigma of 0.02
 C11B-C10B = C10B-C9B = C8B-C9B = C7B-C8B
 1.4 with sigma of 0.02
 O5-C5
 1.4 with sigma of 0.02
 O5D-C5D
 1.4 with sigma of 0.02
 C1-O1
 1.4 with sigma of 0.02
 O4-C4
 1.4 with sigma of 0.01
 N4A-C9A
 2.8 with sigma of 0.04
 C10A-C7A
 2.7 with sigma of 0.04
 C8A-C11A
 2.7 with sigma of 0.04
 N4C-C9C
 2.8 with sigma of 0.04
 C10C-C7C
 2.7 with sigma of 0.04
 C11C-C8C
 2.7 with sigma of 0.04
 N4B-C9B
 2.8 with sigma of 0.04
 C8B-C11B
 2.7 with sigma of 0.04
 C10B-C7B
 2.7 with sigma of 0.04
 C5-O5 \\sim C5D-O5D
 with sigma of 0.02
3. Restrained planarity
 N4A, C9A, C8A, C10A, C7A, C11A
 with sigma of 0.1
 N4C, C9C, C8C, C7C, C10C, C11C
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uiso(C5) = Uiso(C5D)
5. Rigid body (RIGU) restrains
 N4A, C9A, C8A, C10A, C7A, C11A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4C, C9C, C8C, C7C, C10C, C11C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5D, O5D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C5D)=Sof(O5D)=1-FVAR(1)
 Sof(C5)=Sof(O5)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C2B(H2BA,H2BB), C1B(H1BA,H1BB), C2C(H2CA,H2CB), C2A(H2AA,H2AB), C1A(H1AA,
 H1AB), C1C(H1CA,H1CB)
7.b Aromatic/amide H refined with riding coordinates:
 C6B(H6B), C3C(H3C), C3B(H3B), C5C(H5C), C6C(H6C), C3A(H3A), C5B(H5B),
 C6A(H6A), C10B(H10B), C8A(H8A), C11B(H11B), C8C(H8C), C7C(H7C), C5A(H5A),
 C8B(H8B), C10A(H10A), C7A(H7A), C11A(H11A), C10C(H10C), C7B(H7B), C11C(H11C)
7.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C1(H1A,H1B,H1C)
7.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O1(H1)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.19517(2) 0.48513(2) 0.29609(2) 0.02620(10) Uani 1 1 d . . . . .
Cl1 Cl 0.32343(2) 0.60484(3) 0.60499(4) 0.04296(14) Uani 1 1 d . . . . .
Cl2 Cl 0.36937(3) 0.34177(5) 0.57464(4) 0.05752(18) Uani 1 1 d . . . . .
N3C N 0.32484(7) 0.38127(10) 0.32494(10) 0.0305(3) Uani 1 1 d . . . . .
N2A N 0.21620(7) 0.42968(10) 0.39951(10) 0.0304(3) Uani 1 1 d . . . . .
N1C N 0.17650(7) 0.52742(10) 0.19019(10) 0.0301(3) Uani 1 1 d . . . . .
N3B N 0.27884(7) 0.70175(10) 0.41773(10) 0.0314(3) Uani 1 1 d . . . . .
N1B N 0.13619(7) 0.54328(11) 0.28391(10) 0.0314(3) Uani 1 1 d . . . . .
N2C N 0.25668(6) 0.43880(10) 0.30772(10) 0.0280(3) Uani 1 1 d . . . . .
N1A N 0.15386(7) 0.38172(10) 0.24351(10) 0.0317(3) Uani 1 1 d . . . . .
N2B N 0.23374(6) 0.58803(10) 0.35552(10) 0.0288(3) Uani 1 1 d . . . . .
N1 N 0.06381(8) 0.48540(12) 0.10797(13) 0.0404(4) Uani 1 1 d . . . . .
N3A N 0.23750(7) 0.37476(11) 0.51457(11) 0.0347(4) Uani 1 1 d . . . . .
N4B N 0.40446(8) 0.87433(14) 0.54385(13) 0.0476(5) Uani 1 1 d D . . . .
N4C N 0.46843(9) 0.25109(15) 0.43516(14) 0.0529(5) Uani 1 1 d D . . . .
N4A N 0.30523(10) 0.33791(13) 0.76687(13) 0.0517(5) Uani 1 1 d D . . . .
C6B C 0.27995(8) 0.62469(12) 0.39261(12) 0.0302(4) Uani 1 1 d . . . . .
H6B H 0.309917 0.601333 0.400923 0.036 Uiso 1 1 calc R U . . .
C3C C 0.20761(8) 0.50450(13) 0.17489(12) 0.0317(4) Uani 1 1 d . . . . .
H3C H 0.201596 0.520652 0.125346 0.038 Uiso 1 1 calc R U . . .
C9C C 0.37361(8) 0.33789(12) 0.36274(13) 0.0332(4) Uani 1 1 d D . . . .
C3B C 0.14824(8) 0.61423(13) 0.31816(13) 0.0339(4) Uani 1 1 d . . . . .
H3B H 0.123497 0.645828 0.317873 0.041 Uiso 1 1 calc R U . . .
C5C C 0.29351(8) 0.41749(13) 0.24660(13) 0.0330(4) Uani 1 1 d . . . . .
H5C H 0.299699 0.417539 0.207448 0.040 Uiso 1 1 calc R U . . .
C4C C 0.25191(8) 0.45310(12) 0.23712(12) 0.0301(4) Uani 1 1 d . . . . .
C4B C 0.20139(8) 0.64271(12) 0.35681(13) 0.0317(4) Uani 1 1 d . . . . .
C6C C 0.30099(8) 0.39642(12) 0.35992(12) 0.0302(4) Uani 1 1 d . . . . .
H6C H 0.314628 0.378730 0.414114 0.036 Uiso 1 1 calc R U . . .
C9B C 0.32154(8) 0.75924(13) 0.46094(12) 0.0330(4) Uani 1 1 d D . . . .
C9A C 0.26099(9) 0.36311(13) 0.60010(13) 0.0363(4) Uani 1 1 d D . . . .
C3A C 0.15756(8) 0.32983(13) 0.29357(13) 0.0351(4) Uani 1 1 d . . . . .
H3A H 0.139628 0.278645 0.274689 0.042 Uiso 1 1 calc R U . . .
C4A C 0.19065(8) 0.35458(12) 0.38000(13) 0.0340(4) Uani 1 1 d . . . . .
C5B C 0.22904(8) 0.71314(13) 0.39552(13) 0.0345(4) Uani 1 1 d . . . . .
H5B H 0.216544 0.760288 0.405171 0.041 Uiso 1 1 calc R U . . .
C6A C 0.24439(8) 0.44012(12) 0.48067(12) 0.0320(4) Uani 1 1 d . . . . .
H6A H 0.266377 0.486195 0.511506 0.038 Uiso 1 1 calc R U . . .
C2B C 0.08176(9) 0.51217(14) 0.24225(15) 0.0384(5) Uani 1 1 d . . . . .
H2BA H 0.066405 0.540993 0.264717 0.046 Uiso 1 1 calc R U . . .
H2BB H 0.083731 0.453311 0.254809 0.046 Uiso 1 1 calc R U . . .
C10B C 0.31284(9) 0.83737(14) 0.47610(14) 0.0402(5) Uani 1 1 d D . . . .
H10B H 0.278743 0.853036 0.458579 0.048 Uiso 1 1 calc R U . . .
C1B C 0.04495(9) 0.52437(15) 0.14688(15) 0.0403(5) Uani 1 1 d . . . . .
H1BA H 0.008839 0.502780 0.121351 0.048 Uiso 1 1 calc R U . . .
H1BB H 0.041220 0.583604 0.134800 0.048 Uiso 1 1 calc R U . . .
C8A C 0.30776(10) 0.40215(14) 0.66415(14) 0.0416(5) Uani 1 1 d D . . . .
H8A H 0.325674 0.437706 0.652851 0.050 Uiso 1 1 calc R U . . .
C2C C 0.13153(8) 0.58169(13) 0.12939(13) 0.0366(4) Uani 1 1 d . . . . .
H2CA H 0.139782 0.611735 0.097301 0.044 Uiso 1 1 calc R U . . .
H2CB H 0.126879 0.622180 0.159853 0.044 Uiso 1 1 calc R U . . .
C2A C 0.12009(9) 0.35923(13) 0.15424(13) 0.0373(4) Uani 1 1 d . . . . .
H2AA H 0.116577 0.299078 0.148791 0.045 Uiso 1 1 calc R U . . .
H2AB H 0.137592 0.377697 0.131287 0.045 Uiso 1 1 calc R U . . .
C11B C 0.35550(10) 0.89178(15) 0.51763(15) 0.0454(5) Uani 1 1 d D . . . .
H11B H 0.349517 0.945129 0.528170 0.055 Uiso 1 1 calc R U . . .
C1A C 0.06388(9) 0.39785(14) 0.10312(14) 0.0419(5) Uani 1 1 d . . . . .
H1AA H 0.042760 0.381910 0.043452 0.050 Uiso 1 1 calc R U . . .
H1AB H 0.045500 0.375039 0.123196 0.050 Uiso 1 1 calc R U . . .
C8C C 0.40396(10) 0.30914(16) 0.44394(15) 0.0452(5) Uani 1 1 d D . . . .
H8C H 0.393343 0.318594 0.476819 0.054 Uiso 1 1 calc R U . . .
C7C C 0.45041(10) 0.26606(17) 0.47624(17) 0.0512(6) Uani 1 1 d D . . . .
H7C H 0.470855 0.245768 0.531987 0.061 Uiso 1 1 calc R U . . .
C1C C 0.07898(9) 0.53353(15) 0.06805(13) 0.0399(5) Uani 1 1 d . . . . .
H1CA H 0.049634 0.572468 0.029046 0.048 Uiso 1 1 calc R U . . .
H1CB H 0.082895 0.496966 0.034130 0.048 Uiso 1 1 calc R U . . .
C5A C 0.20341(9) 0.32008(13) 0.45063(14) 0.0376(4) Uani 1 1 d . . . . .
H5A H 0.191372 0.269075 0.454979 0.045 Uiso 1 1 calc R U . . .
C8B C 0.37187(9) 0.73928(15) 0.48791(15) 0.0419(5) Uani 1 1 d D . . . .
H8B H 0.379156 0.686265 0.478746 0.050 Uiso 1 1 calc R U . . .
C10A C 0.23595(11) 0.31088(15) 0.61911(16) 0.0448(5) Uani 1 1 d D . . . .
H10A H 0.203545 0.283303 0.576091 0.054 Uiso 1 1 calc R U . . .
C7A C 0.32800(11) 0.38782(16) 0.74623(15) 0.0481(6) Uani 1 1 d D . . . .
H7A H 0.360068 0.415282 0.790461 0.058 Uiso 1 1 calc R U . . .
C11A C 0.26024(12) 0.30079(16) 0.70343(16) 0.0514(6) Uani 1 1 d D . . . .
H11A H 0.243526 0.264840 0.716647 0.062 Uiso 1 1 calc R U . . .
C10C C 0.39078(10) 0.32249(18) 0.31761(16) 0.0507(6) Uani 1 1 d D . . . .
H10C H 0.370770 0.340857 0.261286 0.061 Uiso 1 1 calc R U . . .
C7B C 0.41150(10) 0.79888(16) 0.52878(16) 0.0483(6) Uani 1 1 d D . . . .
H7B H 0.446053 0.784778 0.547266 0.058 Uiso 1 1 calc R U . . .
C11C C 0.43817(11) 0.2793(2) 0.35728(18) 0.0603(7) Uani 1 1 d D . . . .
H11C H 0.449939 0.269195 0.326081 0.072 Uiso 1 1 calc R U . . .
O4 O 0.39153(10) 0.5378(2) 0.4524(2) 0.0990(9) Uani 1 1 d D . . . .
H4 H 0.393721 0.520526 0.492729 0.149 Uiso 1 1 calc R U . . .
C4 C 0.44231(18) 0.5460(4) 0.4776(3) 0.1186(18) Uani 1 1 d D . . . .
H4A H 0.444950 0.514157 0.440223 0.178 Uiso 1 1 calc R U . . .
H4B H 0.468836 0.525920 0.535353 0.178 Uiso 1 1 calc R U . . .
H4C H 0.449321 0.603622 0.475236 0.178 Uiso 1 1 calc R U . . .
O3 O 0.40230(15) 0.5196(2) 0.5893(2) 0.1122(10) Uiso 1 1 d . . . . .
O1 O 0.44071(17) 0.3067(3) 0.7705(2) 0.1327(14) Uani 1 1 d D . . . .
H1 H 0.437454 0.299429 0.727252 0.199 Uiso 1 1 calc R U . . .
C1 C 0.4703(2) 0.3744(4) 0.8109(3) 0.1182(18) Uani 1 1 d D . . . .
H1A H 0.450318 0.422559 0.776364 0.177 Uiso 1 1 calc R U . . .
H1B H 0.504214 0.370560 0.820897 0.177 Uiso 1 1 calc R U . . .
H1C H 0.477860 0.379240 0.864834 0.177 Uiso 1 1 calc R U . . .
C5 C 0.0554(4) 0.3587(6) 0.3602(7) 0.0789(14) Uiso 0.440(6) 1 d D . P A 1
O5 O 0.0088(4) 0.3444(6) 0.3417(6) 0.129(3) Uiso 0.440(6) 1 d D . P A 1
C5D C 0.0726(3) 0.3892(5) 0.3855(5) 0.0789(14) Uiso 0.560(6) 1 d D . P A 2
O5D O 0.1004(3) 0.3400(4) 0.4472(4) 0.112(2) Uiso 0.560(6) 1 d D . 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1C Fe1 N2A 172.97(7) . . ?
N1C Fe1 N1B 95.82(7) . . ?
N1C Fe1 N2C 80.97(7) . . ?
N1C Fe1 N1A 93.97(7) . . ?
N1B Fe1 N2A 89.80(7) . . ?
N2C Fe1 N2A 93.81(7) . . ?
N2C Fe1 N1B 173.88(7) . . ?
N2C Fe1 N1A 90.67(7) . . ?
N1A Fe1 N2A 81.31(7) . . ?
N1A Fe1 N1B 94.77(7) . . ?
N2B Fe1 N2A 94.23(7) . . ?
N2B Fe1 N1C 90.83(7) . . ?
N2B Fe1 N1B 81.10(7) . . ?
N2B Fe1 N2C 93.69(7) . . ?
N2B Fe1 N1A 173.97(7) . . ?
C5C N3C C9C 125.72(17) . . ?
C6C N3C C9C 126.71(17) . . ?
C6C N3C C5C 107.55(16) . . ?
C4A N2A Fe1 111.00(13) . . ?
C6A N2A Fe1 142.36(15) . . ?
C6A N2A C4A 106.56(17) . . ?
C3C N1C Fe1 115.70(14) . . ?
C3C N1C C2C 117.95(17) . . ?
C2C N1C Fe1 126.34(14) . . ?
C6B N3B C9B 126.69(17) . . ?
C6B N3B C5B 107.81(17) . . ?
C5B N3B C9B 125.48(18) . . ?
C3B N1B Fe1 115.61(14) . . ?
C3B N1B C2B 117.68(18) . . ?
C2B N1B Fe1 126.69(14) . . ?
C4C N2C Fe1 112.16(13) . . ?
C6C N2C Fe1 141.33(13) . . ?
C6C N2C C4C 106.48(16) . . ?
C3A N1A Fe1 115.95(14) . . ?
C3A N1A C2A 117.26(18) . . ?
C2A N1A Fe1 126.79(14) . . ?
C6B N2B Fe1 141.36(14) . . ?
C6B N2B C4B 106.52(17) . . ?
C4B N2B Fe1 112.06(13) . . ?
C1B N1 C1A 120.2(2) . . ?
C1B N1 C1C 120.17(19) . . ?
C1C N1 C1A 119.4(2) . . ?
C6A N3A C9A 127.37(18) . . ?
C6A N3A C5A 107.93(17) . . ?
C5A N3A C9A 124.70(18) . . ?
C7B N4B C11B 116.1(2) . . ?
C11C N4C C7C 115.4(2) . . ?
C11A N4A C7A 116.3(2) . . ?
N3B C6B H6B 124.9 . . ?
N2B C6B N3B 110.29(17) . . ?
N2B C6B H6B 124.9 . . ?
N1C C3C H3C 122.0 . . ?
N1C C3C C4C 116.07(18) . . ?
C4C C3C H3C 122.0 . . ?
C8C C9C N3C 121.09(19) . . ?
C8C C9C C10C 118.7(2) . . ?
C10C C9C N3C 120.20(19) . . ?
N1B C3B H3B 122.1 . . ?
N1B C3B C4B 115.80(18) . . ?
C4B C3B H3B 122.1 . . ?
N3C C5C H5C 127.2 . . ?
C4C C5C N3C 105.69(17) . . ?
C4C C5C H5C 127.2 . . ?
N2C C4C C3C 114.75(17) . . ?
C5C C4C N2C 109.95(17) . . ?
C5C C4C C3C 135.17(18) . . ?
N2B C4B C3B 115.37(18) . . ?
C5B C4B N2B 109.71(17) . . ?
C5B C4B C3B 134.91(19) . . ?
N3C C6C H6C 124.8 . . ?
N2C C6C N3C 110.32(17) . . ?
N2C C6C H6C 124.8 . . ?
C10B C9B N3B 119.84(19) . . ?
C8B C9B N3B 121.2(2) . . ?
C8B C9B C10B 118.9(2) . . ?
C8A C9A N3A 121.3(2) . . ?
C8A C9A C10A 119.5(2) . . ?
C10A C9A N3A 119.1(2) . . ?
N1A C3A H3A 122.3 . . ?
N1A C3A C4A 115.33(19) . . ?
C4A C3A H3A 122.3 . . ?
N2A C4A C3A 116.33(18) . . ?
C5A C4A N2A 109.85(18) . . ?
C5A C4A C3A 133.8(2) . . ?
N3B C5B H5B 127.2 . . ?
C4B C5B N3B 105.67(18) . . ?
C4B C5B H5B 127.2 . . ?
N2A C6A N3A 110.14(18) . . ?
N2A C6A H6A 124.9 . . ?
N3A C6A H6A 124.9 . . ?
N1B C2B H2BA 109.4 . . ?
N1B C2B H2BB 109.4 . . ?
N1B C2B C1B 111.35(18) . . ?
H2BA C2B H2BB 108.0 . . ?
C1B C2B H2BA 109.4 . . ?
C1B C2B H2BB 109.4 . . ?
C9B C10B H10B 121.1 . . ?
C11B C10B C9B 117.9(2) . . ?
C11B C10B H10B 121.1 . . ?
N1 C1B C2B 113.90(18) . . ?
N1 C1B H1BA 108.8 . . ?
N1 C1B H1BB 108.8 . . ?
C2B C1B H1BA 108.8 . . ?
C2B C1B H1BB 108.8 . . ?
H1BA C1B H1BB 107.7 . . ?
C9A C8A H8A 121.1 . . ?
C9A C8A C7A 117.8(2) . . ?
C7A C8A H8A 121.1 . . ?
N1C C2C H2CA 109.4 . . ?
N1C C2C H2CB 109.4 . . ?
N1C C2C C1C 111.37(18) . . ?
H2CA C2C H2CB 108.0 . . ?
C1C C2C H2CA 109.4 . . ?
C1C C2C H2CB 109.4 . . ?
N1A C2A H2AA 109.4 . . ?
N1A C2A H2AB 109.4 . . ?
N1A C2A C1A 111.32(17) . . ?
H2AA C2A H2AB 108.0 . . ?
C1A C2A H2AA 109.4 . . ?
C1A C2A H2AB 109.4 . . ?
N4B C11B C10B 124.5(2) . . ?
N4B C11B H11B 117.8 . . ?
C10B C11B H11B 117.8 . . ?
N1 C1A C2A 114.57(18) . . ?
N1 C1A H1AA 108.6 . . ?
N1 C1A H1AB 108.6 . . ?
C2A C1A H1AA 108.6 . . ?
C2A C1A H1AB 108.6 . . ?
H1AA C1A H1AB 107.6 . . ?
C9C C8C H8C 121.0 . . ?
C9C C8C C7C 118.1(2) . . ?
C7C C8C H8C 121.0 . . ?
N4C C7C C8C 124.8(2) . . ?
N4C C7C H7C 117.6 . . ?
C8C C7C H7C 117.6 . . ?
N1 C1C C2C 114.27(18) . . ?
N1 C1C H1CA 108.7 . . ?
N1 C1C H1CB 108.7 . . ?
C2C C1C H1CA 108.7 . . ?
C2C C1C H1CB 108.7 . . ?
H1CA C1C H1CB 107.6 . . ?
N3A C5A H5A 127.2 . . ?
C4A C5A N3A 105.52(19) . . ?
C4A C5A H5A 127.2 . . ?
C9B C8B H8B 121.0 . . ?
C9B C8B C7B 118.1(2) . . ?
C7B C8B H8B 121.0 . . ?
C9A C10A H10A 121.3 . . ?
C11A C10A C9A 117.5(2) . . ?
C11A C10A H10A 121.3 . . ?
N4A C7A C8A 124.4(3) . . ?
N4A C7A H7A 117.8 . . ?
C8A C7A H7A 117.8 . . ?
N4A C11A C10A 124.6(2) . . ?
N4A C11A H11A 117.7 . . ?
C10A C11A H11A 117.7 . . ?
C9C C10C H10C 121.2 . . ?
C9C C10C C11C 117.7(2) . . ?
C11C C10C H10C 121.2 . . ?
N4B C7B C8B 124.5(2) . . ?
N4B C7B H7B 117.7 . . ?
C8B C7B H7B 117.7 . . ?
N4C C11C C10C 125.3(2) . . ?
N4C C11C H11C 117.3 . . ?
C10C C11C H11C 117.3 . . ?
C4 O4 H4 109.5 . . ?
O4 C4 H4A 109.5 . . ?
O4 C4 H4B 109.5 . . ?
O4 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 O1 H1 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2A 2.0004(17) . ?
Fe1 N1C 1.9873(17) . ?
Fe1 N1B 1.9989(17) . ?
Fe1 N2C 1.9951(16) . ?
Fe1 N1A 1.9951(18) . ?
Fe1 N2B 1.9872(17) . ?
N3C C9C 1.424(2) . ?
N3C C5C 1.380(3) . ?
N3C C6C 1.376(2) . ?
N2A C4A 1.390(3) . ?
N2A C6A 1.312(3) . ?
N1C C3C 1.288(3) . ?
N1C C2C 1.466(3) . ?
N3B C6B 1.374(3) . ?
N3B C9B 1.420(3) . ?
N3B C5B 1.377(3) . ?
N1B C3B 1.285(3) . ?
N1B C2B 1.471(3) . ?
N2C C4C 1.386(2) . ?
N2C C6C 1.313(2) . ?
N1A C3A 1.284(3) . ?
N1A C2A 1.470(3) . ?
N2B C6B 1.311(3) . ?
N2B C4B 1.390(2) . ?
N1 C1B 1.433(3) . ?
N1 C1A 1.438(3) . ?
N1 C1C 1.435(3) . ?
N3A C9A 1.423(3) . ?
N3A C6A 1.374(3) . ?
N3A C5A 1.380(3) . ?
N4B C11B 1.336(3) . ?
N4B C7B 1.329(4) . ?
N4C C7C 1.324(3) . ?
N4C C11C 1.323(4) . ?
N4A C7A 1.339(3) . ?
N4A C11A 1.330(4) . ?
C6B H6B 0.9500 . ?
C3C H3C 0.9500 . ?
C3C C4C 1.436(3) . ?
C9C C8C 1.378(3) . ?
C9C C10C 1.380(3) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.434(3) . ?
C5C H5C 0.9500 . ?
C5C C4C 1.361(3) . ?
C4B C5B 1.363(3) . ?
C6C H6C 0.9500 . ?
C9B C10B 1.389(3) . ?
C9B C8B 1.381(3) . ?
C9A C8A 1.375(3) . ?
C9A C10A 1.396(3) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.435(3) . ?
C4A C5A 1.361(3) . ?
C5B H5B 0.9500 . ?
C6A H6A 0.9500 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C1B 1.532(3) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.386(3) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C8A H8A 0.9500 . ?
C8A C7A 1.394(3) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2C C1C 1.538(3) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C1A 1.539(3) . ?
C11B H11B 0.9500 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C8C H8C 0.9500 . ?
C8C C7C 1.385(3) . ?
C7C H7C 0.9500 . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C5A H5A 0.9500 . ?
C8B H8B 0.9500 . ?
C8B C7B 1.388(3) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.391(3) . ?
C7A H7A 0.9500 . ?
C11A H11A 0.9500 . ?
C10C H10C 0.9500 . ?
C10C C11C 1.384(3) . ?
C7B H7B 0.9500 . ?
C11C H11C 0.9500 . ?
O4 H4 0.8400 . ?
O4 C4 1.376(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O1 H1 0.8400 . ?
O1 C1 1.349(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C5 O5 1.319(10) . ?
C5D O5D 1.273(8) . ?
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 N2A C4A C3A 3.1(2) . . . . ?
Fe1 N2A C4A C5A -176.84(14) . . . . ?
Fe1 N2A C6A N3A 175.35(16) . . . . ?
Fe1 N1C C3C C4C -1.2(2) . . . . ?
Fe1 N1C C2C C1C -83.2(2) . . . . ?
Fe1 N1B C3B C4B 2.6(2) . . . . ?
Fe1 N1B C2B C1B -82.4(2) . . . . ?
Fe1 N2C C4C C3C 6.1(2) . . . . ?
Fe1 N2C C4C C5C -177.45(14) . . . . ?
Fe1 N2C C6C N3C 176.73(15) . . . . ?
Fe1 N1A C3A C4A 0.5(2) . . . . ?
Fe1 N1A C2A C1A -81.8(2) . . . . ?
Fe1 N2B C6B N3B 176.39(15) . . . . ?
Fe1 N2B C4B C3B 1.7(2) . . . . ?
Fe1 N2B C4B C5B -177.85(14) . . . . ?
N3C C9C C8C C7C 178.8(2) . . . . ?
N3C C9C C10C C11C -179.3(3) . . . . ?
N3C C5C C4C N2C -0.6(2) . . . . ?
N3C C5C C4C C3C 174.8(2) . . . . ?
N2A C4A C5A N3A -0.2(2) . . . . ?
N1C C3C C4C N2C -3.3(3) . . . . ?
N1C C3C C4C C5C -178.6(2) . . . . ?
N1C C2C C1C N1 57.2(2) . . . . ?
N3B C9B C10B C11B -179.26(19) . . . . ?
N3B C9B C8B C7B 179.2(2) . . . . ?
N1B C3B C4B N2B -2.9(3) . . . . ?
N1B C3B C4B C5B 176.5(2) . . . . ?
N1B C2B C1B N1 58.6(3) . . . . ?
N1A C3A C4A N2A -2.4(3) . . . . ?
N1A C3A C4A C5A 177.5(2) . . . . ?
N1A C2A C1A N1 57.5(3) . . . . ?
N2B C4B C5B N3B 0.4(2) . . . . ?
N3A C9A C8A C7A 179.6(2) . . . . ?
N3A C9A C10A C11A 179.7(2) . . . . ?
C6B N3B C9B C10B 174.8(2) . . . . ?
C6B N3B C9B C8B -4.7(3) . . . . ?
C6B N3B C5B C4B -0.6(2) . . . . ?
C6B N2B C4B C3B 179.49(17) . . . . ?
C6B N2B C4B C5B -0.1(2) . . . . ?
C3C N1C C2C C1C 97.1(2) . . . . ?
C9C N3C C5C C4C -178.71(19) . . . . ?
C9C N3C C6C N2C 179.39(18) . . . . ?
C9C C8C C7C N4C 0.9(4) . . . . ?
C9C C10C C11C N4C 0.4(5) . . . . ?
C3B N1B C2B C1B 99.4(2) . . . . ?
C3B C4B C5B N3B -179.0(2) . . . . ?
C5C N3C C9C C8C 175.2(2) . . . . ?
C5C N3C C9C C10C -6.1(3) . . . . ?
C5C N3C C6C N2C 0.7(2) . . . . ?
C4C N2C C6C N3C -1.1(2) . . . . ?
C4B N2B C6B N3B -0.3(2) . . . . ?
C6C N3C C9C C8C -3.3(3) . . . . ?
C6C N3C C9C C10C 175.4(2) . . . . ?
C6C N3C C5C C4C 0.0(2) . . . . ?
C6C N2C C4C C3C -175.41(17) . . . . ?
C6C N2C C4C C5C 1.1(2) . . . . ?
C9B N3B C6B N2B 179.03(17) . . . . ?
C9B N3B C5B C4B -179.07(18) . . . . ?
C9B C10B C11B N4B 0.3(4) . . . . ?
C9B C8B C7B N4B -0.1(4) . . . . ?
C9A N3A C6A N2A -179.78(18) . . . . ?
C9A N3A C5A C4A -179.81(19) . . . . ?
C9A C8A C7A N4A 0.7(4) . . . . ?
C9A C10A C11A N4A 0.7(4) . . . . ?
C3A N1A C2A C1A 98.3(2) . . . . ?
C3A C4A C5A N3A 179.9(2) . . . . ?
C4A N2A C6A N3A -0.8(2) . . . . ?
C5B N3B C6B N2B 0.6(2) . . . . ?
C5B N3B C9B C10B -7.0(3) . . . . ?
C5B N3B C9B C8B 173.5(2) . . . . ?
C6A N2A C4A C3A -179.43(18) . . . . ?
C6A N2A C4A C5A 0.6(2) . . . . ?
C6A N3A C9A C8A -23.2(3) . . . . ?
C6A N3A C9A C10A 156.8(2) . . . . ?
C6A N3A C5A C4A -0.3(2) . . . . ?
C2B N1B C3B C4B -179.00(18) . . . . ?
C10B C9B C8B C7B -0.3(3) . . . . ?
C1B N1 C1A C2A -114.7(2) . . . . ?
C1B N1 C1C C2C 71.1(3) . . . . ?
C8A C9A C10A C11A -0.2(3) . . . . ?
C2C N1C C3C C4C 178.46(18) . . . . ?
C2A N1A C3A C4A -179.61(18) . . . . ?
C11B N4B C7B C8B 0.6(4) . . . . ?
C1A N1 C1B C2B 69.3(3) . . . . ?
C1A N1 C1C C2C -113.5(2) . . . . ?
C8C C9C C10C C11C -0.6(4) . . . . ?
C7C N4C C11C C10C 0.4(5) . . . . ?
C1C N1 C1B C2B -115.3(2) . . . . ?
C1C N1 C1A C2A 69.9(3) . . . . ?
C5A N3A C9A C8A 156.2(2) . . . . ?
C5A N3A C9A C10A -23.7(3) . . . . ?
C5A N3A C6A N2A 0.7(2) . . . . ?
C8B C9B C10B C11B 0.2(3) . . . . ?
C10A C9A C8A C7A -0.4(3) . . . . ?
C7A N4A C11A C10A -0.4(4) . . . . ?
C11A N4A C7A C8A -0.4(4) . . . . ?
C10C C9C C8C C7C 0.0(4) . . . . ?
C7B N4B C11B C10B -0.7(4) . . . . ?
C11C N4C C7C C8C -1.1(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.184 0.250 143.3 40.4 '2.6 H2O'
2 0.000 0.184 0.750 143.3 40.3 '2.6 H2O'
3 0.500 0.316 0.250 143.3 40.4 '2.6 H2O'
4 0.500 0.684 0.750 143.3 40.3 '2.6 H2O'
