#------------------------------------------------------------------------------
#$Date: 2024-09-06 03:58:19 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294585 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/59/7715946.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_7715946
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), 1.5(O), C O, 0.8[H2O]'
_chemical_formula_sum            'C36 H42.6 Cl2 Fe N13 O5.3'
_chemical_formula_weight         868.98
_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                   32.168(6)
_cell_length_b                   16.288(3)
_cell_length_c                   20.562(4)
_cell_measurement_reflns_used    2562
_cell_measurement_temperature    100
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.39
_cell_volume                     8289(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      100.00
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measurement_device_type  'Australian Synchrotron MX1 Beamline'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.794
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51901
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.729
_diffrn_reflns_theta_min         1.497
_exptl_absorpt_coefficient_mu    0.551
_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    1.393
_exptl_crystal_description       block
_exptl_crystal_F_000             3616
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Vapour Diffusion'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         8539
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0599
_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)+(0.1094P)²+18.7559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.1775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7491
_reflns_number_total             8539
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00706a2.cif
_cod_data_source_block           check_a_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7715944--7715949.cif.'
_cod_original_cell_volume        8289(4)
_cod_original_formula_sum        'C36 H42.60 Cl2 Fe N13 O5.30'
_cod_database_code               7715946
_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.
;
_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
 C5-O5
 1.4 with sigma of 0.01
 O4-C4
 1.4 with sigma of 0.02
 C1-O1
 1.4 with sigma of 0.02
 C5D-O5D
 1.4 with sigma of 0.01
 O5-C5 \\sim C5D-O5D
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C5) = Uanis(C5D)
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
 O5, C5
 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
 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
5. Others
 Sof(C5D)=Sof(H5DA)=Sof(H5DB)=Sof(H5DC)=Sof(O5D)=Sof(H5DD)=1-FVAR(1)
 Sof(O5)=Sof(H5)=Sof(C5)=Sof(H5D)=Sof(H5E)=Sof(H5F)=FVAR(1)
 Fixed Sof: O2(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1B(H1BA,H1BB), C2C(H2CA,H2CB), C2A(H2AA,H2AB), C1C(H1CA,H1CB), C1A(H1AA,
 H1AB), C2B(H2BA,H2BB)
6.b Aromatic/amide H refined with riding coordinates:
 C6B(H6B), C6C(H6C), C6A(H6A), C3B(H3B), C11B(H11B), C5C(H5C), C3A(H3A),
 C3C(H3C), C5B(H5B), C10B(H10B), C5A(H5A), C8A(H8A), C7C(H7C), C8C(H8C),
 C7B(H7B), C7A(H7A), C10C(H10C), C10A(H10A), C8B(H8B), C11A(H11A), C11C(H11C)
6.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5D,H5E,H5F), C5D(H5DA,H5DB,H5DC)
6.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O5(H5), O5D(H5DD)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 68 electrons were 
found in a volume of 224Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.8[H2O] per Asymmetric Unit 
which account for 64 electrons 
per unit cell.
;
_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 0.80502(2) 0.51438(2) 0.40659(2) 0.02727(13) Uani 1 1 d . . . . .
N1C N 0.82351(9) 0.47077(13) 0.33837(15) 0.0297(5) Uani 1 1 d . . . . .
N2B N 0.76640(9) 0.41170(14) 0.38929(14) 0.0290(5) Uani 1 1 d . . . . .
N3C N 0.67498(9) 0.61761(14) 0.17572(15) 0.0307(5) Uani 1 1 d . . . . .
N2C N 0.74346(9) 0.56031(13) 0.29529(14) 0.0291(5) Uani 1 1 d . . . . .
N1B N 0.86423(9) 0.45707(14) 0.51280(15) 0.0304(5) Uani 1 1 d . . . . .
N3B N 0.72130(9) 0.29720(14) 0.36120(15) 0.0298(5) Uani 1 1 d . . . . .
N2A N 0.78464(9) 0.57060(14) 0.46821(14) 0.0301(5) Uani 1 1 d . . . . .
N1A N 0.84687(9) 0.61737(14) 0.43602(15) 0.0304(5) Uani 1 1 d . . . . .
N3A N 0.76311(10) 0.62665(14) 0.54090(15) 0.0333(5) Uani 1 1 d . . . . .
N1 N 0.93739(10) 0.51254(15) 0.48060(17) 0.0364(5) Uani 1 1 d . . . . .
N4B N 0.59535(10) 0.12238(16) 0.23504(17) 0.0391(6) Uani 1 1 d . . . . .
N4A N 0.69411(13) 0.66487(16) 0.65711(18) 0.0449(6) Uani 1 1 d . . . . .
N4C N 0.52951(11) 0.74697(18) -0.00310(17) 0.0439(6) Uani 1 1 d . . . . .
C4B C 0.79901(11) 0.35666(16) 0.45588(18) 0.0308(6) Uani 1 1 d . . . . .
C6B C 0.72002(11) 0.37502(16) 0.33359(17) 0.0294(5) Uani 1 1 d . . . . .
H6B H 0.689900 0.398545 0.281749 0.035 Uiso 1 1 calc R U . . .
C4A C 0.81093(12) 0.64606(17) 0.50069(18) 0.0339(6) Uani 1 1 d . . . . .
C9B C 0.67843(11) 0.23893(17) 0.31857(18) 0.0305(5) Uani 1 1 d . . . . .
C9C C 0.62530(11) 0.66063(16) 0.11525(18) 0.0314(6) Uani 1 1 d . . . . .
C6C C 0.69888(11) 0.60280(16) 0.25860(18) 0.0305(5) Uani 1 1 d . . . . .
H6C H 0.685145 0.620725 0.285612 0.037 Uiso 1 1 calc R U . . .
C4C C 0.74808(11) 0.54558(16) 0.23396(17) 0.0297(5) Uani 1 1 d . . . . .
C6A C 0.75597(12) 0.56081(17) 0.49280(18) 0.0319(6) Uani 1 1 d . . . . .
H6A H 0.733528 0.514845 0.479279 0.038 Uiso 1 1 calc R U . . .
C3B C 0.85240(11) 0.38538(17) 0.52358(18) 0.0316(6) Uani 1 1 d . . . . .
H3B H 0.877410 0.353767 0.573096 0.038 Uiso 1 1 calc R U . . .
C1B C 0.95622(12) 0.47503(19) 0.55868(19) 0.0362(6) Uani 1 1 d . . . . .
H1BA H 0.992320 0.497552 0.605317 0.043 Uiso 1 1 calc R U . . .
H1BB H 0.960438 0.415323 0.555474 0.043 Uiso 1 1 calc R U . . .
C2C C 0.86849(11) 0.41524(18) 0.36733(19) 0.0331(6) Uani 1 1 d . . . . .
H2CA H 0.859743 0.384574 0.318371 0.040 Uiso 1 1 calc R U . . .
H2CB H 0.873192 0.374938 0.407621 0.040 Uiso 1 1 calc R U . . .
C2A C 0.88029(11) 0.63965(17) 0.41319(19) 0.0336(6) Uani 1 1 d . . . . .
H2AA H 0.883750 0.700137 0.414368 0.040 Uiso 1 1 calc R U . . .
H2AB H 0.862429 0.620707 0.354956 0.040 Uiso 1 1 calc R U . . .
C11B C 0.64483(13) 0.10504(18) 0.3068(2) 0.0375(6) Uani 1 1 d . . . . .
H11B H 0.651082 0.051164 0.329030 0.045 Uiso 1 1 calc R U . . .
C5C C 0.70608(11) 0.58116(16) 0.15945(18) 0.0314(6) Uani 1 1 d . . . . .
H5C H 0.699707 0.580826 0.107513 0.038 Uiso 1 1 calc R U . . .
C3A C 0.84381(12) 0.66981(17) 0.47947(18) 0.0341(6) Uani 1 1 d . . . . .
H3A H 0.862164 0.721007 0.496404 0.041 Uiso 1 1 calc R U . . .
C3C C 0.79256(12) 0.49373(17) 0.26021(18) 0.0310(6) Uani 1 1 d . . . . .
H3C H 0.798781 0.477468 0.222697 0.037 Uiso 1 1 calc R U . . .
C5B C 0.77126(11) 0.28578(17) 0.43902(18) 0.0320(6) Uani 1 1 d . . . . .
H5B H 0.783793 0.238329 0.473774 0.038 Uiso 1 1 calc R U . . .
C10B C 0.68766(12) 0.15990(17) 0.35103(19) 0.0347(6) Uani 1 1 d . . . . .
H10B H 0.722044 0.144112 0.401668 0.042 Uiso 1 1 calc R U . . .
C5A C 0.79792(13) 0.68059(17) 0.54586(19) 0.0366(6) Uani 1 1 d . . . . .
H5A H 0.810363 0.731611 0.574927 0.044 Uiso 1 1 calc R U . . .
C1C C 0.92160(12) 0.46289(19) 0.4105(2) 0.0369(6) Uani 1 1 d . . . . .
H1CA H 0.950843 0.423100 0.430536 0.044 Uiso 1 1 calc R U . . .
H1CB H 0.917718 0.498655 0.368025 0.044 Uiso 1 1 calc R U . . .
C1A C 0.93679(12) 0.60101(18) 0.4744(2) 0.0369(6) Uani 1 1 d . . . . .
H1AA H 0.957674 0.616754 0.456128 0.044 Uiso 1 1 calc R U . . .
H1AB H 0.955505 0.624545 0.531338 0.044 Uiso 1 1 calc R U . . .
C8A C 0.69217(13) 0.59968(18) 0.5494(2) 0.0386(7) Uani 1 1 d . . . . .
H8A H 0.674227 0.563970 0.501990 0.046 Uiso 1 1 calc R U . . .
C9A C 0.73930(13) 0.63876(17) 0.57939(19) 0.0359(6) Uani 1 1 d . . . . .
C2B C 0.91886(12) 0.48804(17) 0.58000(18) 0.0338(6) Uani 1 1 d . . . . .
H2BA H 0.934111 0.459407 0.633542 0.041 Uiso 1 1 calc R U . . .
H2BB H 0.916985 0.547358 0.588387 0.041 Uiso 1 1 calc R U . . .
C7C C 0.54775(13) 0.7323(2) 0.0750(2) 0.0430(7) Uani 1 1 d . . . . .
H7C H 0.527174 0.752590 0.089948 0.052 Uiso 1 1 calc R U . . .
C8C C 0.59486(13) 0.6892(2) 0.1361(2) 0.0405(7) Uani 1 1 d . . . . .
H8C H 0.605712 0.679784 0.190612 0.049 Uiso 1 1 calc R U . . .
C7B C 0.58780(12) 0.1989(2) 0.2058(2) 0.0396(7) Uani 1 1 d . . . . .
H7B H 0.552974 0.213082 0.155135 0.048 Uiso 1 1 calc R U . . .
C7A C 0.67164(14) 0.61419(19) 0.5908(2) 0.0428(7) Uani 1 1 d . . . . .
H7A H 0.639465 0.586303 0.570696 0.051 Uiso 1 1 calc R U . . .
C10C C 0.60800(13) 0.6754(2) 0.0352(2) 0.0432(7) Uani 1 1 d . . . . .
H10C H 0.628204 0.656725 0.019054 0.052 Uiso 1 1 calc R U . . .
C10A C 0.76414(14) 0.69167(18) 0.6484(2) 0.0406(7) Uani 1 1 d . . . . .
H10A H 0.796672 0.719495 0.670211 0.049 Uiso 1 1 calc R U . . .
C8B C 0.62766(12) 0.25881(19) 0.24473(19) 0.0361(6) Uani 1 1 d . . . . .
H8B H 0.620209 0.312281 0.221168 0.043 Uiso 1 1 calc R U . . .
C11A C 0.73988(15) 0.70224(19) 0.6841(2) 0.0441(7) Uani 1 1 d . . . . .
H11A H 0.756733 0.738442 0.730956 0.053 Uiso 1 1 calc R U . . .
C11C C 0.56001(14) 0.7186(2) -0.0209(2) 0.0500(8) Uani 1 1 d . . . . .
H11C H 0.548134 0.728510 -0.075987 0.060 Uiso 1 1 calc R U . . .
Cl1 Cl 0.67592(3) 0.39681(4) 0.45770(5) 0.03715(18) Uani 1 1 d . . . . .
Cl2 Cl 0.62976(3) 0.65455(6) 0.33647(5) 0.0481(2) Uani 1 1 d . . . . .
O4 O 0.60940(11) 0.46159(19) 0.1720(2) 0.0699(8) Uani 1 1 d D . . . .
H4 H 0.606267 0.477983 0.207381 0.105 Uiso 1 1 calc R U . . .
C4 C 0.55808(18) 0.4554(4) 0.0922(3) 0.0774(13) Uani 1 1 d D . . . .
H4A H 0.556652 0.489974 0.051777 0.116 Uiso 1 1 calc R U . . .
H4B H 0.530635 0.473819 0.095873 0.116 Uiso 1 1 calc R U . . .
H4C H 0.551097 0.398186 0.073175 0.116 Uiso 1 1 calc R U . . .
O3 O 0.59230(16) 0.4776(2) 0.2844(2) 0.0853(10) Uiso 1 1 d . . . . .
C1 C 0.5294(2) 0.6190(3) 0.3700(3) 0.0767(13) Uiso 1 1 d D . . . .
O1 O 0.55431(17) 0.6936(3) 0.3806(3) 0.0930(11) Uiso 1 1 d D . . . .
O5 O 0.9920(2) 0.6565(3) 0.8280(3) 0.0700(19) Uani 0.560(8) 1 d D . P A 1
H5 H 1.000662 0.699578 0.816695 0.105 Uiso 0.560(8) 1 calc R U P A 1
C5 C 0.9396(4) 0.6327(18) 0.7572(8) 0.090(3) Uani 0.560(8) 1 d D . P A 1
H5D H 0.931363 0.655035 0.705798 0.135 Uiso 0.560(8) 1 calc R U P A 1
H5E H 0.913463 0.653919 0.762693 0.135 Uiso 0.560(8) 1 calc R U P A 1
H5F H 0.937392 0.572680 0.753643 0.135 Uiso 0.560(8) 1 calc R U P A 1
C5D C 0.9350(6) 0.633(2) 0.7374(13) 0.090(3) Uani 0.440(8) 1 d D . P A 2
H5DA H 0.917913 0.606256 0.682709 0.135 Uiso 0.440(8) 1 calc R U P A 2
H5DB H 0.958746 0.593087 0.782953 0.135 Uiso 0.440(8) 1 calc R U P A 2
H5DC H 0.956186 0.679884 0.744054 0.135 Uiso 0.440(8) 1 calc R U P A 2
O5D O 0.8951(5) 0.6587(8) 0.7409(8) 0.112(4) Uani 0.440(8) 1 d D . P A 2
H5DD H 0.874351 0.619382 0.728694 0.169 Uiso 0.440(8) 1 calc R U P A 2
O2 O 0.5076(5) 0.3843(7) 0.2346(8) 0.139(4) Uiso 0.5 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
N1C Fe1 N2B 90.44(9) . . ?
N1C Fe1 N2C 81.23(10) . . ?
N1C Fe1 N1B 95.71(10) . . ?
N1C Fe1 N2A 173.28(9) . . ?
N1C Fe1 N1A 93.85(10) . . ?
N2B Fe1 N2C 93.56(10) . . ?
N2B Fe1 N1B 81.46(10) . . ?
N2B Fe1 N2A 94.56(9) . . ?
N2B Fe1 N1A 174.24(9) . . ?
N2C Fe1 N1B 174.16(9) . . ?
N2C Fe1 N2A 93.97(9) . . ?
N2C Fe1 N1A 90.91(10) . . ?
N2A Fe1 N1B 89.47(9) . . ?
N2A Fe1 N1A 81.48(10) . . ?
N1A Fe1 N1B 94.27(10) . . ?
C2C N1C Fe1 126.77(19) . . ?
C3C N1C Fe1 115.94(19) . . ?
C3C N1C C2C 117.3(2) . . ?
C4B N2B Fe1 112.05(18) . . ?
C6B N2B Fe1 141.13(19) . . ?
C6B N2B C4B 106.7(2) . . ?
C6C N3C C9C 126.4(2) . . ?
C6C N3C C5C 108.0(2) . . ?
C5C N3C C9C 125.5(2) . . ?
C6C N2C Fe1 141.4(2) . . ?
C6C N2C C4C 106.4(2) . . ?
C4C N2C Fe1 112.19(17) . . ?
C3B N1B Fe1 115.6(2) . . ?
C3B N1B C2B 117.2(2) . . ?
C2B N1B Fe1 127.17(18) . . ?
C6B N3B C9B 126.7(2) . . ?
C5B N3B C6B 108.0(2) . . ?
C5B N3B C9B 125.3(2) . . ?
C4A N2A Fe1 111.44(18) . . ?
C6A N2A Fe1 142.1(2) . . ?
C6A N2A C4A 106.4(2) . . ?
C2A N1A Fe1 127.11(19) . . ?
C3A N1A Fe1 115.79(19) . . ?
C3A N1A C2A 117.1(2) . . ?
C6A N3A C9A 127.3(2) . . ?
C5A N3A C6A 107.8(2) . . ?
C5A N3A C9A 124.9(2) . . ?
C1B N1 C1A 119.6(3) . . ?
C1C N1 C1B 120.5(2) . . ?
C1C N1 C1A 119.8(3) . . ?
C7B N4B C11B 116.1(3) . . ?
C11A N4A C7A 115.8(3) . . ?
C11C N4C C7C 115.8(3) . . ?
N2B C4B C3B 115.3(2) . . ?
C5B C4B N2B 109.6(2) . . ?
C5B C4B C3B 135.1(3) . . ?
N2B C6B N3B 110.0(2) . . ?
N2B C6B H6B 125.0 . . ?
N3B C6B H6B 125.0 . . ?
N2A C4A C3A 115.6(2) . . ?
C5A C4A N2A 109.5(3) . . ?
C5A C4A C3A 134.9(3) . . ?
C10B C9B N3B 119.7(3) . . ?
C8B C9B N3B 121.4(3) . . ?
C8B C9B C10B 118.9(3) . . ?
C8C C9C N3C 121.1(3) . . ?
C8C C9C C10C 119.1(3) . . ?
C10C C9C N3C 119.8(3) . . ?
N3C C6C H6C 124.9 . . ?
N2C C6C N3C 110.3(2) . . ?
N2C C6C H6C 124.9 . . ?
N2C C4C C3C 114.9(2) . . ?
C5C C4C N2C 110.1(2) . . ?
C5C C4C C3C 134.8(3) . . ?
N2A C6A N3A 110.2(2) . . ?
N2A C6A H6A 124.9 . . ?
N3A C6A H6A 124.9 . . ?
N1B C3B C4B 115.5(2) . . ?
N1B C3B H3B 122.2 . . ?
C4B C3B H3B 122.2 . . ?
N1 C1B H1BA 108.7 . . ?
N1 C1B H1BB 108.7 . . ?
N1 C1B C2B 114.3(2) . . ?
H1BA C1B H1BB 107.6 . . ?
C2B C1B H1BA 108.7 . . ?
C2B C1B H1BB 108.7 . . ?
N1C C2C H2CA 109.3 . . ?
N1C C2C H2CB 109.3 . . ?
N1C C2C C1C 111.4(2) . . ?
H2CA C2C H2CB 108.0 . . ?
C1C C2C H2CA 109.3 . . ?
C1C C2C H2CB 109.3 . . ?
N1A C2A H2AA 109.4 . . ?
N1A C2A H2AB 109.4 . . ?
N1A C2A C1A 111.2(2) . . ?
H2AA C2A H2AB 108.0 . . ?
C1A C2A H2AA 109.4 . . ?
C1A C2A H2AB 109.4 . . ?
N4B C11B H11B 117.6 . . ?
N4B C11B C10B 124.8(3) . . ?
C10B C11B H11B 117.6 . . ?
N3C C5C H5C 127.4 . . ?
C4C C5C N3C 105.2(2) . . ?
C4C C5C H5C 127.4 . . ?
N1A C3A C4A 115.6(3) . . ?
N1A C3A H3A 122.2 . . ?
C4A C3A H3A 122.2 . . ?
N1C C3C C4C 115.4(3) . . ?
N1C C3C H3C 122.3 . . ?
C4C C3C H3C 122.3 . . ?
N3B C5B H5B 127.2 . . ?
C4B C5B N3B 105.7(2) . . ?
C4B C5B H5B 127.2 . . ?
C9B C10B H10B 121.2 . . ?
C11B C10B C9B 117.6(3) . . ?
C11B C10B H10B 121.2 . . ?
N3A C5A H5A 127.0 . . ?
C4A C5A N3A 106.0(3) . . ?
C4A C5A H5A 127.0 . . ?
N1 C1C C2C 114.5(2) . . ?
N1 C1C H1CA 108.6 . . ?
N1 C1C H1CB 108.6 . . ?
C2C C1C H1CA 108.6 . . ?
C2C C1C H1CB 108.6 . . ?
H1CA C1C H1CB 107.6 . . ?
N1 C1A C2A 115.0(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 . . ?
C9A C8A H8A 121.1 . . ?
C9A C8A C7A 117.7(3) . . ?
C7A C8A H8A 121.1 . . ?
C8A C9A N3A 121.1(3) . . ?
C8A C9A C10A 119.6(3) . . ?
C10A C9A N3A 119.3(3) . . ?
N1B C2B C1B 111.7(2) . . ?
N1B C2B H2BA 109.3 . . ?
N1B C2B H2BB 109.3 . . ?
C1B C2B H2BA 109.3 . . ?
C1B C2B H2BB 109.3 . . ?
H2BA C2B H2BB 107.9 . . ?
N4C C7C H7C 117.8 . . ?
N4C C7C C8C 124.5(3) . . ?
C8C C7C H7C 117.8 . . ?
C9C C8C C7C 118.1(3) . . ?
C9C C8C H8C 121.0 . . ?
C7C C8C H8C 121.0 . . ?
N4B C7B H7B 118.0 . . ?
N4B C7B C8B 124.1(3) . . ?
C8B C7B H7B 118.0 . . ?
N4A C7A C8A 124.6(3) . . ?
N4A C7A H7A 117.7 . . ?
C8A C7A H7A 117.7 . . ?
C9C C10C H10C 121.1 . . ?
C9C C10C C11C 117.8(3) . . ?
C11C C10C H10C 121.1 . . ?
C9A C10A H10A 121.1 . . ?
C11A C10A C9A 117.8(3) . . ?
C11A C10A H10A 121.1 . . ?
C9B C8B C7B 118.5(3) . . ?
C9B C8B H8B 120.8 . . ?
C7B C8B H8B 120.8 . . ?
N4A C11A C10A 124.5(3) . . ?
N4A C11A H11A 117.7 . . ?
C10A C11A H11A 117.7 . . ?
N4C C11C C10C 124.8(3) . . ?
N4C C11C H11C 117.6 . . ?
C10C C11C H11C 117.6 . . ?
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 . . ?
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 . . ?
H5DA C5D H5DB 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
O5D C5D H5DA 109.5 . . ?
O5D C5D H5DB 109.5 . . ?
O5D C5D H5DC 109.5 . . ?
C5D O5D 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 N1C 1.973(2) . ?
Fe1 N2B 1.975(2) . ?
Fe1 N2C 1.982(2) . ?
Fe1 N1B 1.989(3) . ?
Fe1 N2A 1.983(2) . ?
Fe1 N1A 1.988(2) . ?
N1C C2C 1.472(3) . ?
N1C C3C 1.292(4) . ?
N2B C4B 1.394(3) . ?
N2B C6B 1.308(4) . ?
N3C C9C 1.433(4) . ?
N3C C6C 1.371(4) . ?
N3C C5C 1.376(4) . ?
N2C C6C 1.312(3) . ?
N2C C4C 1.382(4) . ?
N1B C3B 1.291(4) . ?
N1B C2B 1.466(4) . ?
N3B C6B 1.379(3) . ?
N3B C9B 1.424(3) . ?
N3B C5B 1.376(4) . ?
N2A C4A 1.397(4) . ?
N2A C6A 1.314(4) . ?
N1A C2A 1.467(3) . ?
N1A C3A 1.284(4) . ?
N3A C6A 1.375(4) . ?
N3A C5A 1.375(4) . ?
N3A C9A 1.424(4) . ?
N1 C1B 1.441(4) . ?
N1 C1C 1.432(4) . ?
N1 C1A 1.446(4) . ?
N4B C11B 1.338(4) . ?
N4B C7B 1.336(4) . ?
N4A C7A 1.344(4) . ?
N4A C11A 1.342(5) . ?
N4C C7C 1.333(4) . ?
N4C C11C 1.330(4) . ?
C4B C3B 1.432(4) . ?
C4B C5B 1.362(4) . ?
C6B H6B 0.9500 . ?
C4A C3A 1.431(4) . ?
C4A C5A 1.360(4) . ?
C9B C10B 1.392(4) . ?
C9B C8B 1.382(4) . ?
C9C C8C 1.377(4) . ?
C9C C10C 1.380(4) . ?
C6C H6C 0.9500 . ?
C4C C5C 1.365(4) . ?
C4C C3C 1.437(4) . ?
C6A H6A 0.9500 . ?
C3B H3B 0.9500 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.535(4) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2C C1C 1.540(4) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C1A 1.536(4) . ?
C11B H11B 0.9500 . ?
C11B C10B 1.387(4) . ?
C5C H5C 0.9500 . ?
C3A H3A 0.9500 . ?
C3C H3C 0.9500 . ?
C5B H5B 0.9500 . ?
C10B H10B 0.9500 . ?
C5A H5A 0.9500 . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C8A H8A 0.9500 . ?
C8A C9A 1.375(5) . ?
C8A C7A 1.390(4) . ?
C9A C10A 1.396(4) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C7C H7C 0.9500 . ?
C7C C8C 1.391(4) . ?
C8C H8C 0.9500 . ?
C7B H7B 0.9500 . ?
C7B C8B 1.388(4) . ?
C7A H7A 0.9500 . ?
C10C H10C 0.9500 . ?
C10C C11C 1.390(4) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.381(5) . ?
C8B H8B 0.9500 . ?
C11A H11A 0.9500 . ?
C11C H11C 0.9500 . ?
O4 H4 0.8400 . ?
O4 C4 1.402(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C1 O1 1.393(6) . ?
O5 H5 0.8400 . ?
O5 C5 1.407(9) . ?
C5 H5D 0.9800 . ?
C5 H5E 0.9800 . ?
C5 H5F 0.9800 . ?
C5D H5DA 0.9800 . ?
C5D H5DB 0.9800 . ?
C5D H5DC 0.9800 . ?
C5D O5D 1.395(9) . ?
O5D H5DD 0.8400 . ?
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 N1C C2C C1C -83.6(3) . . . . ?
Fe1 N1C C3C C4C -2.0(3) . . . . ?
Fe1 N2B C4B C3B 1.8(3) . . . . ?
Fe1 N2B C4B C5B -177.33(19) . . . . ?
Fe1 N2B C6B N3B 175.7(2) . . . . ?
Fe1 N2C C6C N3C 176.7(2) . . . . ?
Fe1 N2C C4C C5C -177.48(18) . . . . ?
Fe1 N2C C4C C3C 6.1(3) . . . . ?
Fe1 N1B C3B C4B 2.3(3) . . . . ?
Fe1 N1B C2B C1B -82.5(3) . . . . ?
Fe1 N2A C4A C3A 3.6(3) . . . . ?
Fe1 N2A C4A C5A -177.0(2) . . . . ?
Fe1 N2A C6A N3A 175.9(2) . . . . ?
Fe1 N1A C2A C1A -82.4(3) . . . . ?
Fe1 N1A C3A C4A 0.4(3) . . . . ?
N1C C2C C1C N1 56.6(3) . . . . ?
N2B C4B C3B N1B -2.7(4) . . . . ?
N2B C4B C5B N3B 0.3(3) . . . . ?
N3C C9C C8C C7C 178.4(3) . . . . ?
N3C C9C C10C C11C -178.9(3) . . . . ?
N2C C4C C5C N3C -0.6(3) . . . . ?
N2C C4C C3C N1C -2.8(4) . . . . ?
N3B C9B C10B C11B -179.3(2) . . . . ?
N3B C9B C8B C7B 179.3(3) . . . . ?
N2A C4A C3A N1A -2.7(4) . . . . ?
N2A C4A C5A N3A -0.4(3) . . . . ?
N1A C2A C1A N1 57.3(3) . . . . ?
N3A C9A C10A C11A 179.8(3) . . . . ?
N1 C1B C2B N1B 57.6(3) . . . . ?
N4B C11B C10B C9B 0.2(5) . . . . ?
N4B C7B C8B C9B -0.2(5) . . . . ?
N4C C7C C8C C9C 0.9(5) . . . . ?
C4B N2B C6B N3B -0.5(3) . . . . ?
C6B N2B C4B C3B 179.2(2) . . . . ?
C6B N2B C4B C5B 0.1(3) . . . . ?
C6B N3B C9B C10B 174.0(3) . . . . ?
C6B N3B C9B C8B -5.3(4) . . . . ?
C6B N3B C5B C4B -0.7(3) . . . . ?
C4A N2A C6A N3A -0.7(3) . . . . ?
C9B N3B C6B N2B 179.3(2) . . . . ?
C9B N3B C5B C4B -179.2(2) . . . . ?
C9C N3C C6C N2C 178.7(2) . . . . ?
C9C N3C C5C C4C -178.0(2) . . . . ?
C9C C10C C11C N4C 0.2(6) . . . . ?
C6C N3C C9C C8C -2.8(4) . . . . ?
C6C N3C C9C C10C 175.8(3) . . . . ?
C6C N3C C5C C4C -0.2(3) . . . . ?
C6C N2C C4C C5C 1.2(3) . . . . ?
C6C N2C C4C C3C -175.3(2) . . . . ?
C4C N2C C6C N3C -1.3(3) . . . . ?
C6A N2A C4A C3A -178.6(2) . . . . ?
C6A N2A C4A C5A 0.7(3) . . . . ?
C6A N3A C5A C4A 0.0(3) . . . . ?
C6A N3A C9A C8A -22.9(4) . . . . ?
C6A N3A C9A C10A 157.5(3) . . . . ?
C3B N1B C2B C1B 98.8(3) . . . . ?
C3B C4B C5B N3B -178.5(3) . . . . ?
C1B N1 C1C C2C 70.6(3) . . . . ?
C1B N1 C1A C2A -113.4(3) . . . . ?
C2C N1C C3C C4C 177.9(2) . . . . ?
C2A N1A C3A C4A -179.9(2) . . . . ?
C11B N4B C7B C8B 0.5(4) . . . . ?
C5C N3C C9C C8C 174.6(3) . . . . ?
C5C N3C C9C C10C -6.8(4) . . . . ?
C5C N3C C6C N2C 0.9(3) . . . . ?
C5C C4C C3C N1C -178.1(3) . . . . ?
C3A N1A C2A C1A 97.9(3) . . . . ?
C3A C4A C5A N3A 178.7(3) . . . . ?
C3C N1C C2C C1C 96.5(3) . . . . ?
C3C C4C C5C N3C 174.8(3) . . . . ?
C5B N3B C6B N2B 0.8(3) . . . . ?
C5B N3B C9B C10B -7.7(4) . . . . ?
C5B N3B C9B C8B 173.0(3) . . . . ?
C5B C4B C3B N1B 176.1(3) . . . . ?
C10B C9B C8B C7B -0.1(4) . . . . ?
C5A N3A C6A N2A 0.5(3) . . . . ?
C5A N3A C9A C8A 156.9(3) . . . . ?
C5A N3A C9A C10A -22.7(4) . . . . ?
C5A C4A C3A N1A 178.2(3) . . . . ?
C1C N1 C1B C2B -113.8(3) . . . . ?
C1C N1 C1A C2A 69.4(4) . . . . ?
C1A N1 C1B C2B 69.0(3) . . . . ?
C1A N1 C1C C2C -112.1(3) . . . . ?
C8A C9A C10A C11A 0.2(4) . . . . ?
C9A N3A C6A N2A -179.7(3) . . . . ?
C9A N3A C5A C4A -179.9(3) . . . . ?
C9A C8A C7A N4A 1.2(5) . . . . ?
C9A C10A C11A N4A 0.3(5) . . . . ?
C2B N1B C3B C4B -178.9(2) . . . . ?
C7C N4C C11C C10C 0.5(6) . . . . ?
C8C C9C C10C C11C -0.3(5) . . . . ?
C7B N4B C11B C10B -0.5(4) . . . . ?
C7A N4A C11A C10A 0.0(5) . . . . ?
C7A C8A C9A N3A 179.5(3) . . . . ?
C7A C8A C9A C10A -0.9(4) . . . . ?
C10C C9C C8C C7C -0.2(5) . . . . ?
C8B C9B C10B C11B 0.1(4) . . . . ?
C11A N4A C7A C8A -0.8(5) . . . . ?
C11C N4C C7C C8C -1.0(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 0.296 0.750 55.7 17.0 '1.6 H2O'
2 0.000 0.704 0.250 55.7 17.0 '1.6 H2O'
3 0.500 0.204 0.250 55.7 17.0 '1.6 H2O'
4 0.500 0.796 0.750 55.7 17.0 '1.6 H2O'
