#------------------------------------------------------------------------------
#$Date: 2024-09-06 03:58:19 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294585 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/59/7715944.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_7715944
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), 3(C H4 O), 1.333(O), 0.97[H2O]'
_chemical_formula_sum            'C36 H46.94 Cl2 Fe N13 O5.3'
_chemical_formula_weight         873.40
_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             2024-02-22
_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                 129.69(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.213(6)
_cell_length_b                   16.294(3)
_cell_length_c                   20.582(4)
_cell_measurement_reflns_used    2523
_cell_measurement_temperature    150
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.39
_cell_volume                     8313(5)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.789
_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  0.0269
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.789
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52375
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.703
_diffrn_reflns_theta_min         1.496
_exptl_absorpt_coefficient_mu    0.550
_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    1.396
_exptl_crystal_description       block
_exptl_crystal_F_000             3651
_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         1.892
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         8488
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0524
_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)+(0.0866P)²+21.6774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1490
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8241
_reflns_number_total             8488
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00706a2.cif
_cod_data_source_block           check_a
_cod_depositor_comments
'Adding full bibliography for 7715944--7715949.cif.'
_cod_original_cell_volume        8313(4)
_cod_original_formula_sum        'C36 H46.94 Cl2 Fe N13 O5.30'
_cod_database_code               7715944
_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   0.947
_shelx_estimated_absorpt_t_min   0.898
_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
 O4-C4
 1.4 with sigma of 0.02
 O5D-C5D
 1.4 with sigma of 0.02
 C5-O5
 1.4 with sigma of 0.02
 O5-C5 \\sim C5D-O5D
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C5D) = Uanis(C5)
4. Rigid body (RIGU) restrains
 O4, C4
 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
 O5D, C5D
 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
 C4, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O5D)=Sof(H5DA)=Sof(C5D)=Sof(H5DB)=Sof(H5DC)=Sof(H5DD)=1-FVAR(1)
 Sof(O5)=Sof(H5)=Sof(C5)=Sof(H5D)=Sof(H5E)=Sof(H5F)=FVAR(1)
 Fixed Sof: O2(0.333333)
6.a Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C1C(H1CA,H1CB), C2B(H2BA,H2BB), C1B(H1BA,H1BB), C2C(H2CA,
 H2CB), C1A(H1AA,H1AB)
6.b Aromatic/amide H refined with riding coordinates:
 C6B(H6B), C6A(H6A), C3B(H3B), C3C(H3C), C3A(H3A), C11B(H11B), C6C(H6C),
 C8A(H8A), C10B(H10B), C5C(H5C), C5B(H5B), C8C(H8C), C7B(H7B), C5A(H5A),
 C7C(H7C), C7A(H7A), C10A(H10A), C8B(H8B), C10C(H10C), C11A(H11A), C11C(H11C)
6.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C1(H1A,H1B,H1C), C5(H5D,H5E,H5F), C5D(H5DB,H5DC,H5DD)
6.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O1(H1), O5(H5), O5D(H5DA)
;
_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 0.80488(2) 0.51451(2) 0.90607(2) 0.01818(11) Uani 1 1 d . . . . .
Cl1 Cl 0.67600(2) 0.39645(4) 0.95748(4) 0.02918(15) Uani 1 1 d . . . . .
Cl2 Cl 0.63000(3) 0.65490(5) 0.83588(4) 0.04263(18) Uani 1 1 d . . . . .
N1B N 0.86407(7) 0.45710(12) 1.01216(11) 0.0209(4) Uani 1 1 d . . . . .
N2B N 0.76636(7) 0.41199(12) 0.88889(11) 0.0201(4) Uani 1 1 d . . . . .
N3B N 0.72119(8) 0.29750(12) 0.86080(12) 0.0215(4) Uani 1 1 d . . . . .
N1C N 0.82350(7) 0.47083(11) 0.83776(12) 0.0204(4) Uani 1 1 d . . . . .
N3C N 0.67504(8) 0.61790(12) 0.67534(12) 0.0213(4) Uani 1 1 d . . . . .
N2A N 0.78435(8) 0.57057(12) 0.96761(11) 0.0216(4) Uani 1 1 d . . . . .
N2C N 0.74354(7) 0.56060(11) 0.79490(11) 0.0201(4) Uani 1 1 d . . . . .
N1A N 0.84659(7) 0.61746(12) 0.93562(12) 0.0215(4) Uani 1 1 d . . . . .
N3A N 0.76298(8) 0.62625(12) 1.04024(13) 0.0256(4) Uani 1 1 d . . . . .
N1 N 0.93727(8) 0.51284(13) 0.98029(13) 0.0275(4) Uani 1 1 d . . . . .
N4B N 0.59547(9) 0.12294(14) 0.73474(14) 0.0307(5) Uani 1 1 d . . . . .
N4C N 0.53011(9) 0.74742(15) 0.49707(14) 0.0358(5) Uani 1 1 d . . . . .
N4A N 0.69413(11) 0.66404(15) 1.15650(15) 0.0375(5) Uani 1 1 d . . . . .
C4B C 0.79879(9) 0.35684(14) 0.95524(14) 0.0218(4) Uani 1 1 d . . . . .
C6B C 0.71995(9) 0.37505(14) 0.83323(14) 0.0210(4) Uani 1 1 d . . . . .
H6B H 0.689862 0.398483 0.781402 0.025 Uiso 1 1 calc R U . . .
C4A C 0.81052(10) 0.64590(14) 0.99987(15) 0.0249(5) Uani 1 1 d . . . . .
C9C C 0.62574(9) 0.66097(14) 0.61519(14) 0.0231(4) Uani 1 1 d . . . . .
C9B C 0.67843(9) 0.23936(14) 0.81833(14) 0.0224(4) Uani 1 1 d . . . . .
C6A C 0.75576(9) 0.56048(14) 0.99217(14) 0.0231(4) Uani 1 1 d . . . . .
H6A H 0.733388 0.514489 0.978686 0.028 Uiso 1 1 calc R U . . .
C3B C 0.85225(9) 0.38569(14) 1.02288(14) 0.0227(4) Uani 1 1 d . . . . .
H3B H 0.877262 0.354089 1.072323 0.027 Uiso 1 1 calc R U . . .
C3C C 0.79250(9) 0.49362(14) 0.75983(14) 0.0215(4) Uani 1 1 d . . . . .
H3C H 0.798570 0.477006 0.722257 0.026 Uiso 1 1 calc R U . . .
C3A C 0.84357(10) 0.66982(14) 0.97917(14) 0.0247(5) Uani 1 1 d . . . . .
H3A H 0.862018 0.720899 0.996423 0.030 Uiso 1 1 calc R U . . .
C11B C 0.64472(10) 0.10551(16) 0.80651(16) 0.0296(5) Uani 1 1 d . . . . .
H11B H 0.650885 0.051689 0.828800 0.035 Uiso 1 1 calc R U . . .
C4C C 0.74817(9) 0.54578(14) 0.73345(13) 0.0210(4) Uani 1 1 d . . . . .
C6C C 0.69906(9) 0.60320(13) 0.75844(14) 0.0213(4) Uani 1 1 d . . . . .
H6C H 0.685446 0.621247 0.785545 0.026 Uiso 1 1 calc R U . . .
C8A C 0.69193(11) 0.59897(16) 1.04865(16) 0.0306(5) Uani 1 1 d . . . . .
H8A H 0.674053 0.563184 1.001376 0.037 Uiso 1 1 calc R U . . .
C2A C 0.88016(9) 0.63985(15) 0.91309(15) 0.0245(5) Uani 1 1 d . . . . .
H2AA H 0.883760 0.700304 0.914673 0.029 Uiso 1 1 calc R U . . .
H2AB H 0.862272 0.621316 0.854783 0.029 Uiso 1 1 calc R U . . .
C1C C 0.92139(9) 0.46327(16) 0.91019(15) 0.0269(5) Uani 1 1 d . . . . .
H1CA H 0.950594 0.423535 0.930053 0.032 Uiso 1 1 calc R U . . .
H1CB H 0.917480 0.499102 0.867726 0.032 Uiso 1 1 calc R U . . .
C10B C 0.68755(10) 0.16049(15) 0.85084(15) 0.0265(5) Uani 1 1 d . . . . .
H10B H 0.721847 0.144774 0.901540 0.032 Uiso 1 1 calc R U . . .
C2B C 0.91862(9) 0.48813(14) 1.07930(14) 0.0248(5) Uani 1 1 d . . . . .
H2BA H 0.933835 0.459598 1.132821 0.030 Uiso 1 1 calc R U . . .
H2BB H 0.916728 0.547447 1.087576 0.030 Uiso 1 1 calc R U . . .
C1B C 0.95596(9) 0.47502(15) 1.05807(15) 0.0272(5) Uani 1 1 d . . . . .
H1BA H 0.992060 0.497266 1.104785 0.033 Uiso 1 1 calc R U . . .
H1BB H 0.959998 0.415329 1.054579 0.033 Uiso 1 1 calc R U . . .
C5C C 0.70633(9) 0.58140(14) 0.65932(14) 0.0226(4) Uani 1 1 d . . . . .
H5C H 0.700013 0.581155 0.607486 0.027 Uiso 1 1 calc R U . . .
C2C C 0.86841(9) 0.41557(15) 0.86699(15) 0.0238(4) Uani 1 1 d . . . . .
H2CA H 0.859811 0.384754 0.818255 0.029 Uiso 1 1 calc R U . . .
H2CB H 0.873071 0.375410 0.907307 0.029 Uiso 1 1 calc R U . . .
C9A C 0.73923(11) 0.63837(15) 1.07881(15) 0.0273(5) Uani 1 1 d . . . . .
C1A C 0.93660(9) 0.60087(15) 0.97394(16) 0.0278(5) Uani 1 1 d . . . . .
H1AA H 0.957300 0.616504 0.955408 0.033 Uiso 1 1 calc R U . . .
H1AB H 0.955478 0.624431 1.030875 0.033 Uiso 1 1 calc R U . . .
O4 O 0.60915(11) 0.4620(2) 0.6704(2) 0.0762(9) Uani 1 1 d D . . . .
H4 H 0.606733 0.480459 0.706017 0.114 Uiso 1 1 calc R U . . .
C5B C 0.77121(9) 0.28605(15) 0.93860(14) 0.0240(4) Uani 1 1 d . . . . .
H5B H 0.783790 0.238615 0.973322 0.029 Uiso 1 1 calc R U . . .
C8C C 0.59542(10) 0.69034(17) 0.63609(16) 0.0312(5) Uani 1 1 d . . . . .
H8C H 0.606481 0.681696 0.690803 0.037 Uiso 1 1 calc R U . . .
C7B C 0.58803(10) 0.19938(17) 0.70569(16) 0.0312(5) Uani 1 1 d . . . . .
H7B H 0.553282 0.213553 0.655049 0.037 Uiso 1 1 calc R U . . .
C5A C 0.79758(11) 0.68065(15) 1.04503(16) 0.0286(5) Uani 1 1 d . . . . .
H5A H 0.809863 0.731769 1.073848 0.034 Uiso 1 1 calc R U . . .
C7C C 0.54832(11) 0.73286(18) 0.57497(17) 0.0350(6) Uani 1 1 d . . . . .
H7C H 0.527664 0.752947 0.589799 0.042 Uiso 1 1 calc R U . . .
C7A C 0.67143(12) 0.61363(17) 1.09009(18) 0.0344(6) Uani 1 1 d . . . . .
H7A H 0.639185 0.586082 1.069977 0.041 Uiso 1 1 calc R U . . .
C10A C 0.76406(12) 0.69122(16) 1.14792(17) 0.0324(5) Uani 1 1 d . . . . .
H10A H 0.796500 0.719195 1.169703 0.039 Uiso 1 1 calc R U . . .
C8B C 0.62767(10) 0.25948(16) 0.74452(15) 0.0275(5) Uani 1 1 d . . . . .
H8B H 0.620174 0.312995 0.721096 0.033 Uiso 1 1 calc R U . . .
C10C C 0.60812(11) 0.67527(19) 0.53480(16) 0.0355(6) Uani 1 1 d . . . . .
H10C H 0.628118 0.656350 0.518379 0.043 Uiso 1 1 calc R U . . .
C11A C 0.73964(13) 0.70139(17) 1.18360(18) 0.0368(6) Uani 1 1 d . . . . .
H11A H 0.756422 0.737381 1.230535 0.044 Uiso 1 1 calc R U . . .
C11C C 0.56017(12) 0.7183(2) 0.47893(18) 0.0422(7) Uani 1 1 d . . . . .
H11C H 0.547964 0.727501 0.423588 0.051 Uiso 1 1 calc R U . . .
C4 C 0.55750(17) 0.4562(4) 0.5914(3) 0.0819(14) Uani 1 1 d D . . . .
H4A H 0.556268 0.488130 0.549821 0.123 Uiso 1 1 calc R U . . .
H4B H 0.530804 0.477923 0.595358 0.123 Uiso 1 1 calc R U . . .
H4C H 0.549314 0.398624 0.573766 0.123 Uiso 1 1 calc R U . . .
O3 O 0.59482(16) 0.4784(2) 0.7833(2) 0.0868(10) Uiso 1 1 d . . . . .
O1 O 0.55587(15) 0.6951(2) 0.8808(3) 0.0919(12) Uani 1 1 d . . . . .
H1 H 0.550801 0.729421 0.905583 0.138 Uiso 1 1 calc R U . . .
C1 C 0.52979(17) 0.6234(3) 0.8697(3) 0.0705(11) Uani 1 1 d . . . . .
H1A H 0.497742 0.617779 0.810123 0.106 Uiso 1 1 calc R U . . .
H1B H 0.518886 0.624317 0.904540 0.106 Uiso 1 1 calc R U . . .
H1C H 0.554075 0.576951 0.886390 0.106 Uiso 1 1 calc R U . . .
O5 O 0.9920(2) 0.6559(3) 1.3279(3) 0.0584(15) Uani 0.554(7) 1 d D . P A 1
H5 H 1.005797 0.692756 1.318476 0.088 Uiso 0.554(7) 1 calc R U P A 1
C5 C 0.9406(6) 0.639(2) 1.2547(13) 0.080(4) Uani 0.554(7) 1 d D . P A 1
H5D H 0.937914 0.652855 1.205815 0.120 Uiso 0.554(7) 1 calc R U P A 1
H5E H 0.914497 0.671567 1.253336 0.120 Uiso 0.554(7) 1 calc R U P A 1
H5F H 0.932940 0.580463 1.253047 0.120 Uiso 0.554(7) 1 calc R U P A 1
O5D O 0.8960(4) 0.6591(6) 1.2431(6) 0.091(3) Uani 0.446(7) 1 d D . P A 2
H5DA H 0.867092 0.632321 1.213532 0.136 Uiso 0.446(7) 1 calc R U P A 2
C5D C 0.9328(8) 0.623(3) 1.2393(18) 0.080(4) Uani 0.446(7) 1 d D . P A 2
H5DB H 0.914260 0.583810 1.192119 0.120 Uiso 0.446(7) 1 calc R U P A 2
H5DC H 0.959806 0.593371 1.292231 0.120 Uiso 0.446(7) 1 calc R U P A 2
H5DD H 0.950726 0.664805 1.230925 0.120 Uiso 0.446(7) 1 calc R U P A 2
O2 O 0.5097(7) 0.3869(9) 0.7401(12) 0.136(6) Uiso 0.3333 1 d . . P B -1
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
N2B Fe1 N1B 81.42(8) . . ?
N2B Fe1 N1C 90.55(8) . . ?
N2B Fe1 N2A 94.36(8) . . ?
N2B Fe1 N2C 93.71(8) . . ?
N2B Fe1 N1A 174.06(7) . . ?
N1C Fe1 N1B 95.61(8) . . ?
N1C Fe1 N2A 173.36(8) . . ?
N1C Fe1 N2C 81.22(8) . . ?
N1C Fe1 N1A 93.95(8) . . ?
N2A Fe1 N1B 89.56(8) . . ?
N2C Fe1 N1B 174.20(8) . . ?
N2C Fe1 N2A 93.97(8) . . ?
N2C Fe1 N1A 90.81(8) . . ?
N1A Fe1 N1B 94.26(8) . . ?
N1A Fe1 N2A 81.48(8) . . ?
C3B N1B Fe1 115.61(16) . . ?
C3B N1B C2B 117.26(19) . . ?
C2B N1B Fe1 127.12(15) . . ?
C4B N2B Fe1 112.22(15) . . ?
C6B N2B Fe1 141.26(16) . . ?
C6B N2B C4B 106.44(19) . . ?
C6B N3B C9B 126.67(19) . . ?
C6B N3B C5B 107.94(19) . . ?
C5B N3B C9B 125.4(2) . . ?
C3C N1C Fe1 115.78(15) . . ?
C3C N1C C2C 117.65(19) . . ?
C2C N1C Fe1 126.57(15) . . ?
C6C N3C C9C 126.52(19) . . ?
C6C N3C C5C 107.79(18) . . ?
C5C N3C C9C 125.66(19) . . ?
C4A N2A Fe1 111.23(15) . . ?
C6A N2A Fe1 142.06(17) . . ?
C6A N2A C4A 106.63(19) . . ?
C4C N2C Fe1 112.23(14) . . ?
C6C N2C Fe1 141.21(16) . . ?
C6C N2C C4C 106.53(18) . . ?
C3A N1A Fe1 115.89(16) . . ?
C3A N1A C2A 117.0(2) . . ?
C2A N1A Fe1 127.10(15) . . ?
C6A N3A C9A 127.2(2) . . ?
C6A N3A C5A 108.10(19) . . ?
C5A N3A C9A 124.7(2) . . ?
C1C N1 C1B 120.3(2) . . ?
C1C N1 C1A 119.7(2) . . ?
C1B N1 C1A 119.9(2) . . ?
C7B N4B C11B 116.1(2) . . ?
C11C N4C C7C 115.8(2) . . ?
C11A N4A C7A 116.3(2) . . ?
N2B C4B C3B 115.0(2) . . ?
C5B C4B N2B 109.9(2) . . ?
C5B C4B C3B 135.1(2) . . ?
N2B C6B N3B 110.16(19) . . ?
N2B C6B H6B 124.9 . . ?
N3B C6B H6B 124.9 . . ?
N2A C4A C3A 115.9(2) . . ?
C5A C4A N2A 109.6(2) . . ?
C5A C4A C3A 134.5(2) . . ?
C8C C9C N3C 121.2(2) . . ?
C8C C9C C10C 118.9(2) . . ?
C10C C9C N3C 120.0(2) . . ?
C10B C9B N3B 119.7(2) . . ?
C8B C9B N3B 121.2(2) . . ?
C8B C9B C10B 119.0(2) . . ?
N2A C6A N3A 110.0(2) . . ?
N2A C6A H6A 125.0 . . ?
N3A C6A H6A 125.0 . . ?
N1B C3B C4B 115.6(2) . . ?
N1B C3B H3B 122.2 . . ?
C4B C3B H3B 122.2 . . ?
N1C C3C H3C 122.2 . . ?
N1C C3C C4C 115.7(2) . . ?
C4C C3C H3C 122.2 . . ?
N1A C3A C4A 115.4(2) . . ?
N1A C3A H3A 122.3 . . ?
C4A C3A H3A 122.3 . . ?
N4B C11B H11B 117.7 . . ?
N4B C11B C10B 124.7(2) . . ?
C10B C11B H11B 117.7 . . ?
N2C C4C C3C 114.72(19) . . ?
C5C C4C N2C 109.98(19) . . ?
C5C C4C C3C 135.1(2) . . ?
N3C C6C H6C 124.9 . . ?
N2C C6C N3C 110.16(19) . . ?
N2C C6C H6C 124.9 . . ?
C9A C8A H8A 121.2 . . ?
C9A C8A C7A 117.6(3) . . ?
C7A C8A H8A 121.2 . . ?
N1A C2A H2AA 109.3 . . ?
N1A C2A H2AB 109.3 . . ?
N1A C2A C1A 111.46(18) . . ?
H2AA C2A H2AB 108.0 . . ?
C1A C2A H2AA 109.3 . . ?
C1A C2A H2AB 109.3 . . ?
N1 C1C H1CA 108.6 . . ?
N1 C1C H1CB 108.6 . . ?
N1 C1C C2C 114.7(2) . . ?
H1CA C1C H1CB 107.6 . . ?
C2C C1C H1CA 108.6 . . ?
C2C C1C H1CB 108.6 . . ?
C9B C10B H10B 121.2 . . ?
C11B C10B C9B 117.6(2) . . ?
C11B C10B H10B 121.2 . . ?
N1B C2B H2BA 109.3 . . ?
N1B C2B H2BB 109.3 . . ?
N1B C2B C1B 111.65(19) . . ?
H2BA C2B H2BB 108.0 . . ?
C1B C2B H2BA 109.3 . . ?
C1B C2B H2BB 109.3 . . ?
N1 C1B C2B 114.2(2) . . ?
N1 C1B H1BA 108.7 . . ?
N1 C1B H1BB 108.7 . . ?
C2B C1B H1BA 108.7 . . ?
C2B C1B H1BB 108.7 . . ?
H1BA C1B H1BB 107.6 . . ?
N3C C5C H5C 127.2 . . ?
C4C C5C N3C 105.51(19) . . ?
C4C C5C H5C 127.2 . . ?
N1C C2C C1C 111.47(19) . . ?
N1C C2C H2CA 109.3 . . ?
N1C C2C H2CB 109.3 . . ?
C1C C2C H2CA 109.3 . . ?
C1C C2C H2CB 109.3 . . ?
H2CA C2C H2CB 108.0 . . ?
C8A C9A N3A 121.0(2) . . ?
C8A C9A C10A 119.6(2) . . ?
C10A C9A N3A 119.4(2) . . ?
N1 C1A C2A 115.3(2) . . ?
N1 C1A H1AA 108.5 . . ?
N1 C1A H1AB 108.5 . . ?
C2A C1A H1AA 108.5 . . ?
C2A C1A H1AB 108.5 . . ?
H1AA C1A H1AB 107.5 . . ?
C4 O4 H4 109.5 . . ?
N3B C5B H5B 127.2 . . ?
C4B C5B N3B 105.6(2) . . ?
C4B C5B H5B 127.2 . . ?
C9C C8C H8C 120.9 . . ?
C9C C8C C7C 118.2(2) . . ?
C7C C8C H8C 120.9 . . ?
N4B C7B H7B 117.8 . . ?
N4B C7B C8B 124.4(2) . . ?
C8B C7B H7B 117.8 . . ?
N3A C5A H5A 127.2 . . ?
C4A C5A N3A 105.7(2) . . ?
C4A C5A H5A 127.2 . . ?
N4C C7C C8C 124.5(2) . . ?
N4C C7C H7C 117.7 . . ?
C8C C7C H7C 117.7 . . ?
N4A C7A C8A 124.4(3) . . ?
N4A C7A H7A 117.8 . . ?
C8A C7A H7A 117.8 . . ?
C9A C10A H10A 121.2 . . ?
C11A C10A C9A 117.6(3) . . ?
C11A C10A H10A 121.2 . . ?
C9B C8B C7B 118.2(2) . . ?
C9B C8B H8B 120.9 . . ?
C7B C8B H8B 120.9 . . ?
C9C C10C H10C 121.1 . . ?
C9C C10C C11C 117.7(2) . . ?
C11C C10C H10C 121.1 . . ?
N4A C11A C10A 124.5(3) . . ?
N4A C11A H11A 117.7 . . ?
C10A C11A H11A 117.7 . . ?
N4C C11C C10C 124.9(3) . . ?
N4C C11C H11C 117.5 . . ?
C10C C11C H11C 117.5 . . ?
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 . . ?
C5 O5 H5 109.5 . . ?
O5 C5 H5D 109.5 . . ?
O5 C5 H5E 109.5 . . ?
O5 C5 H5F 109.5 . . ?
H5D C5 H5E 109.5 . . ?
H5D C5 H5F 109.5 . . ?
H5E C5 H5F 109.5 . . ?
C5D O5D H5DA 109.5 . . ?
O5D C5D H5DB 109.5 . . ?
O5D C5D H5DC 109.5 . . ?
O5D C5D H5DD 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
H5DB C5D H5DD 109.5 . . ?
H5DC C5D H5DD 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 N1B 1.990(2) . ?
Fe1 N2B 1.974(2) . ?
Fe1 N1C 1.9797(19) . ?
Fe1 N2A 1.9867(19) . ?
Fe1 N2C 1.982(2) . ?
Fe1 N1A 1.986(2) . ?
N1B C3B 1.286(3) . ?
N1B C2B 1.467(3) . ?
N2B C4B 1.393(3) . ?
N2B C6B 1.312(3) . ?
N3B C6B 1.375(3) . ?
N3B C9B 1.422(3) . ?
N3B C5B 1.378(3) . ?
N1C C3C 1.289(3) . ?
N1C C2C 1.468(3) . ?
N3C C9C 1.427(3) . ?
N3C C6C 1.375(3) . ?
N3C C5C 1.379(3) . ?
N2A C4A 1.394(3) . ?
N2A C6A 1.314(3) . ?
N2C C4C 1.386(3) . ?
N2C C6C 1.313(3) . ?
N1A C3A 1.285(3) . ?
N1A C2A 1.469(3) . ?
N3A C6A 1.374(3) . ?
N3A C9A 1.425(3) . ?
N3A C5A 1.377(3) . ?
N1 C1C 1.433(3) . ?
N1 C1B 1.440(3) . ?
N1 C1A 1.439(3) . ?
N4B C11B 1.337(4) . ?
N4B C7B 1.335(4) . ?
N4C C7C 1.330(4) . ?
N4C C11C 1.329(4) . ?
N4A C7A 1.342(4) . ?
N4A C11A 1.336(4) . ?
C4B C3B 1.436(3) . ?
C4B C5B 1.360(3) . ?
C6B H6B 0.9500 . ?
C4A C3A 1.430(3) . ?
C4A C5A 1.361(3) . ?
C9C C8C 1.380(3) . ?
C9C C10C 1.384(3) . ?
C9B C10B 1.391(3) . ?
C9B C8B 1.384(3) . ?
C6A H6A 0.9500 . ?
C3B H3B 0.9500 . ?
C3C H3C 0.9500 . ?
C3C C4C 1.437(3) . ?
C3A H3A 0.9500 . ?
C11B H11B 0.9500 . ?
C11B C10B 1.390(3) . ?
C4C C5C 1.362(3) . ?
C6C H6C 0.9500 . ?
C8A H8A 0.9500 . ?
C8A C9A 1.382(4) . ?
C8A C7A 1.393(4) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C1A 1.539(3) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C2C 1.539(3) . ?
C10B H10B 0.9500 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C1B 1.535(3) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C5C H5C 0.9500 . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C9A C10A 1.397(4) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
O4 H4 0.8400 . ?
O4 C4 1.402(5) . ?
C5B H5B 0.9500 . ?
C8C H8C 0.9500 . ?
C8C C7C 1.388(3) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.387(4) . ?
C5A H5A 0.9500 . ?
C7C H7C 0.9500 . ?
C7A H7A 0.9500 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.387(4) . ?
C8B H8B 0.9500 . ?
C10C H10C 0.9500 . ?
C10C C11C 1.389(4) . ?
C11A H11A 0.9500 . ?
C11C H11C 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O1 H1 0.8400 . ?
O1 C1 1.369(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O5 H5 0.8400 . ?
O5 C5 1.379(13) . ?
C5 H5D 0.9800 . ?
C5 H5E 0.9800 . ?
C5 H5F 0.9800 . ?
O5D H5DA 0.8400 . ?
O5D C5D 1.372(15) . ?
C5D H5DB 0.9800 . ?
C5D H5DC 0.9800 . ?
C5D H5DD 0.9800 . ?
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 N1B C3B C4B 2.2(3) . . . . ?
Fe1 N1B C2B C1B -82.7(2) . . . . ?
Fe1 N2B C4B C3B 1.7(2) . . . . ?
Fe1 N2B C4B C5B -177.29(15) . . . . ?
Fe1 N2B C6B N3B 175.71(17) . . . . ?
Fe1 N1C C3C C4C -1.5(3) . . . . ?
Fe1 N1C C2C C1C -83.6(2) . . . . ?
Fe1 N2A C4A C3A 3.3(2) . . . . ?
Fe1 N2A C4A C5A -177.04(16) . . . . ?
Fe1 N2A C6A N3A 175.65(18) . . . . ?
Fe1 N2C C4C C3C 6.2(2) . . . . ?
Fe1 N2C C4C C5C -177.55(16) . . . . ?
Fe1 N2C C6C N3C 177.01(18) . . . . ?
Fe1 N1A C3A C4A 0.0(3) . . . . ?
Fe1 N1A C2A C1A -82.0(2) . . . . ?
N1B C2B C1B N1 58.0(3) . . . . ?
N2B C4B C3B N1B -2.7(3) . . . . ?
N2B C4B C5B N3B 0.3(3) . . . . ?
N3B C9B C10B C11B -179.2(2) . . . . ?
N3B C9B C8B C7B 179.0(2) . . . . ?
N1C C3C C4C N2C -3.2(3) . . . . ?
N1C C3C C4C C5C -178.2(3) . . . . ?
N3C C9C C8C C7C 179.0(2) . . . . ?
N3C C9C C10C C11C -179.3(3) . . . . ?
N2A C4A C3A N1A -2.3(3) . . . . ?
N2A C4A C5A N3A -0.2(3) . . . . ?
N2C C4C C5C N3C -0.8(3) . . . . ?
N1A C2A C1A N1 56.8(3) . . . . ?
N3A C9A C10A C11A 180.0(2) . . . . ?
N1 C1C C2C N1C 56.9(3) . . . . ?
N4B C11B C10B C9B 0.3(4) . . . . ?
N4B C7B C8B C9B 0.0(4) . . . . ?
C4B N2B C6B N3B -0.4(2) . . . . ?
C6B N2B C4B C3B 179.11(19) . . . . ?
C6B N2B C4B C5B 0.1(3) . . . . ?
C6B N3B C9B C10B 174.1(2) . . . . ?
C6B N3B C9B C8B -5.4(3) . . . . ?
C6B N3B C5B C4B -0.5(2) . . . . ?
C4A N2A C6A N3A -0.8(2) . . . . ?
C9C N3C C6C N2C 178.9(2) . . . . ?
C9C N3C C5C C4C -178.2(2) . . . . ?
C9C C8C C7C N4C 0.1(5) . . . . ?
C9C C10C C11C N4C 0.6(5) . . . . ?
C9B N3B C6B N2B 179.27(19) . . . . ?
C9B N3B C5B C4B -179.2(2) . . . . ?
C6A N2A C4A C3A -179.0(2) . . . . ?
C6A N2A C4A C5A 0.6(3) . . . . ?
C6A N3A C9A C8A -22.8(4) . . . . ?
C6A N3A C9A C10A 157.5(2) . . . . ?
C6A N3A C5A C4A -0.3(3) . . . . ?
C3B N1B C2B C1B 98.8(2) . . . . ?
C3B C4B C5B N3B -178.5(2) . . . . ?
C3C N1C C2C C1C 96.6(2) . . . . ?
C3C C4C C5C N3C 174.4(3) . . . . ?
C3A N1A C2A C1A 98.1(2) . . . . ?
C3A C4A C5A N3A 179.3(3) . . . . ?
C11B N4B C7B C8B 0.6(4) . . . . ?
C4C N2C C6C N3C -1.1(2) . . . . ?
C6C N3C C9C C8C -2.6(4) . . . . ?
C6C N3C C9C C10C 176.1(2) . . . . ?
C6C N3C C5C C4C 0.1(3) . . . . ?
C6C N2C C4C C3C -175.07(19) . . . . ?
C6C N2C C4C C5C 1.2(3) . . . . ?
C8A C9A C10A C11A 0.2(4) . . . . ?
C2A N1A C3A C4A 179.98(19) . . . . ?
C1C N1 C1B C2B -113.8(2) . . . . ?
C1C N1 C1A C2A 69.5(3) . . . . ?
C10B C9B C8B C7B -0.5(3) . . . . ?
C2B N1B C3B C4B -179.06(19) . . . . ?
C1B N1 C1C C2C 70.4(3) . . . . ?
C1B N1 C1A C2A -113.0(2) . . . . ?
C5C N3C C9C C8C 175.3(2) . . . . ?
C5C N3C C9C C10C -5.9(4) . . . . ?
C5C N3C C6C N2C 0.7(3) . . . . ?
C2C N1C C3C C4C 178.27(19) . . . . ?
C9A N3A C6A N2A -179.8(2) . . . . ?
C9A N3A C5A C4A -179.9(2) . . . . ?
C9A C8A C7A N4A 0.8(4) . . . . ?
C9A C10A C11A N4A 0.1(4) . . . . ?
C1A N1 C1C C2C -112.1(2) . . . . ?
C1A N1 C1B C2B 68.8(3) . . . . ?
C5B N3B C6B N2B 0.6(2) . . . . ?
C5B N3B C9B C10B -7.4(3) . . . . ?
C5B N3B C9B C8B 173.0(2) . . . . ?
C5B C4B C3B N1B 176.0(3) . . . . ?
C8C C9C C10C C11C -0.5(4) . . . . ?
C7B N4B C11B C10B -0.7(4) . . . . ?
C5A N3A C6A N2A 0.7(3) . . . . ?
C5A N3A C9A C8A 156.7(2) . . . . ?
C5A N3A C9A C10A -23.0(3) . . . . ?
C5A C4A C3A N1A 178.2(3) . . . . ?
C7C N4C C11C C10C -0.4(5) . . . . ?
C7A N4A C11A C10A 0.0(4) . . . . ?
C7A C8A C9A N3A 179.6(2) . . . . ?
C7A C8A C9A C10A -0.7(4) . . . . ?
C8B C9B C10B C11B 0.4(3) . . . . ?
C10C C9C C8C C7C 0.2(4) . . . . ?
C11A N4A C7A C8A -0.5(4) . . . . ?
C11C N4C C7C C8C 0.0(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 0.298 0.250 58.2 20.0 '1.94 H2O'
2 0.000 0.702 0.750 58.2 20.0 '1.94 H2O'
3 0.500 0.202 0.750 58.2 20.0 '1.94 H2O'
4 0.500 0.798 0.250 58.2 20.0 '1.94 H2O'
