#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:34:15 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267159 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707175.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_7707175
loop_
_publ_author_name
'Ghosh, Subrata'
'Kamilya, Sujit'
'Pramanik, Titas'
'Mohanty, Ashutosh'
'Rouzières, Mathieu'
'Herchel, Radovan'
'Mehta, Sakshi'
'Mondal, Abhishake'
_publ_section_title
;
 Thermo- and photoinduced spin state switching in an iron(II) 2D
 coordination network associated with large light-induced thermal
 hysteresis and tuning of dimensionality via ligand modulation.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7725
_journal_page_last               7735
_journal_paper_doi               10.1039/d1dt00212k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C36 H32 Fe N6 O6 S4'
_chemical_formula_sum            'C36 H32 Fe N6 O6 S4'
_chemical_formula_weight         828.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-03-05 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.245(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6279(4)
_cell_length_b                   7.7600(2)
_cell_length_c                   26.5705(6)
_cell_measurement_reflns_used    24749
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.4920
_cell_measurement_theta_min      3.5880
_cell_volume                     4030.07(16)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            48423
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.397
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction,2015)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0361
_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)+(0.0375P)²+6.8441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0924
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4107
_reflns_number_total             4601
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00212k2.cif
_cod_data_source_block           Complex1_120K
_cod_depositor_comments
'Adding full bibliography for 7707175--7707178.cif.'
_cod_database_code               7707175
_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, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(1)
 Sof(C18B)=Sof(H18D)=Sof(H18E)=Sof(H18F)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C2(H2), C3(H3), C14(H14), C17(H17), C15(H15), C16(H16)
3.c Idealised Me refined as rotating group:
 C18A(H18A,H18B,H18C), C18B(H18D,H18E,H18F)
;
_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+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
N1 N 0.18775(9) 0.8763(2) 0.30066(6) 0.0377(4) Uani 1 1 d . . . . .
C1 C 0.16168(10) 0.9537(3) 0.33096(7) 0.0340(4) Uani 1 1 d . . . . .
O3 O -0.15825(6) 0.92397(17) 0.01133(5) 0.0307(3) Uani 1 1 d . . . . .
C10 C -0.06029(8) 0.7699(2) -0.01463(6) 0.0196(3) Uani 1 1 d . . . . .
C9 C -0.09262(8) 0.8657(2) 0.01949(6) 0.0222(3) Uani 1 1 d . . . . .
C8 C -0.05018(8) 0.9048(2) 0.06436(6) 0.0226(3) Uani 1 1 d . . . . .
C7 C 0.01418(8) 0.8362(2) 0.06524(6) 0.0217(3) Uani 1 1 d . . . . .
C4 C 0.07068(9) 0.8434(2) 0.10469(6) 0.0251(4) Uani 1 1 d . . . . .
C6 C 0.18697(10) 0.7836(3) 0.13557(7) 0.0328(4) Uani 1 1 d . . . . .
H6 H 0.230057 0.744968 0.128809 0.039 Uiso 1 1 calc R U . . .
C5 C 0.13621(9) 0.7889(3) 0.09612(7) 0.0303(4) Uani 1 1 d . . . . .
H5 H 0.145742 0.756123 0.063833 0.036 Uiso 1 1 calc R U . . .
C2 C 0.11600(14) 0.8913(3) 0.19052(8) 0.0563(7) Uani 1 1 d . . . . .
H2 H 0.108812 0.930493 0.222683 0.068 Uiso 1 1 calc R U . . .
C3 C 0.06173(13) 0.8995(3) 0.15332(8) 0.0498(6) Uani 1 1 d . . . . .
H3 H 0.019591 0.942339 0.160865 0.060 Uiso 1 1 calc R U . . .
O2 O -0.07152(6) 1.00393(18) 0.10202(5) 0.0320(3) Uani 1 1 d . . . . .
C11 C -0.13451(10) 1.0931(4) 0.08708(10) 0.0502(6) Uani 1 1 d . . . . .
H11A H -0.124674 1.193535 0.067234 0.060 Uiso 1 1 calc R U . . .
H11B H -0.154480 1.132871 0.117065 0.060 Uiso 1 1 calc R U . . .
C12 C -0.18439(11) 0.9833(4) 0.05723(9) 0.0497(6) Uani 1 1 d . . . . .
H12A H -0.195447 0.884700 0.077387 0.060 Uiso 1 1 calc R U . . .
H12B H -0.226167 1.048043 0.048850 0.060 Uiso 1 1 calc R U . . .
C13 C -0.08469(8) 0.7120(2) -0.06539(6) 0.0207(3) Uani 1 1 d . . . . .
C14 C -0.04055(9) 0.6379(2) -0.09754(6) 0.0248(3) Uani 1 1 d . . . . .
H14 H 0.005571 0.624030 -0.086825 0.030 Uiso 1 1 calc R U . . .
C17 C -0.15355(9) 0.7280(2) -0.08417(7) 0.0276(4) Uani 1 1 d . . . . .
H17 H -0.185191 0.776966 -0.064420 0.033 Uiso 1 1 calc R U . . .
C18A C 0.1640(6) 0.4310(11) 0.29047(16) 0.083(4) Uani 0.611(13) 1 d . . P A 2
H18A H 0.194076 0.445994 0.320721 0.125 Uiso 0.611(13) 1 calc R U P A 2
H18B H 0.161368 0.310901 0.281831 0.125 Uiso 0.611(13) 1 calc R U P A 2
H18C H 0.119207 0.472601 0.295984 0.125 Uiso 0.611(13) 1 calc R U P A 2
N3 N -0.13128(8) 0.5998(2) -0.16324(6) 0.0307(3) Uani 1 1 d . . . . .
C15 C -0.06560(10) 0.5851(2) -0.14541(7) 0.0291(4) Uani 1 1 d . . . . .
H15 H -0.035182 0.536880 -0.166285 0.035 Uiso 1 1 calc R U . . .
C16 C -0.17371(9) 0.6702(3) -0.13237(7) 0.0325(4) Uani 1 1 d . . . . .
H16 H -0.219634 0.680709 -0.144100 0.039 Uiso 1 1 calc R U . . .
Fe1 Fe 0.250000 0.750000 0.250000 0.02926(11) Uani 1 2 d S . P A .
S2 S 0.02254(2) 0.72340(5) 0.00990(2) 0.02087(10) Uani 1 1 d . . . . .
S1 S 0.12598(4) 1.06337(9) 0.37435(2) 0.05458(18) Uani 1 1 d . . . . .
O1 O 0.18945(8) 0.52446(18) 0.25054(5) 0.0368(3) Uani 1 1 d . . . . .
N2 N 0.17803(9) 0.8305(2) 0.18301(6) 0.0349(4) Uani 1 1 d . . . . .
C18B C 0.2153(7) 0.3709(9) 0.2768(4) 0.063(4) Uani 0.389(13) 1 d . . P A 1
H18D H 0.207781 0.379409 0.311954 0.094 Uiso 0.389(13) 1 calc R U P A 1
H18E H 0.263448 0.359972 0.273618 0.094 Uiso 0.389(13) 1 calc R U P A 1
H18F H 0.191867 0.271505 0.262393 0.094 Uiso 0.389(13) 1 calc R U P A 1
H1 H 0.1742(16) 0.493(4) 0.2238(12) 0.073(10) Uiso 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 0.0033 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'
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'
S S 0.1246 0.1234 '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
C1 N1 Fe1 171.28(16) . . ?
N1 C1 S1 179.10(19) . . ?
C9 O3 C12 112.06(14) . . ?
C9 C10 C13 130.13(15) . . ?
C9 C10 S2 109.81(12) . . ?
C13 C10 S2 120.04(12) . . ?
O3 C9 C10 124.18(14) . . ?
O3 C9 C8 122.32(15) . . ?
C10 C9 C8 113.48(14) . . ?
C7 C8 C9 113.57(15) . . ?
O2 C8 C9 122.79(15) . . ?
O2 C8 C7 123.62(14) . . ?
C8 C7 C4 129.68(16) . . ?
C8 C7 S2 109.93(12) . . ?
C4 C7 S2 120.37(13) . . ?
C5 C4 C7 121.67(16) . . ?
C3 C4 C7 121.91(18) . . ?
C3 C4 C5 116.39(16) . . ?
C5 C6 H6 118.0 . . ?
N2 C6 H6 118.0 . . ?
N2 C6 C5 124.03(19) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.92(18) . . ?
C6 C5 H5 120.0 . . ?
C3 C2 H2 118.0 . . ?
N2 C2 H2 118.0 . . ?
N2 C2 C3 124.1(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.6(2) . . ?
C2 C3 H3 120.2 . . ?
C8 O2 C11 112.55(14) . . ?
O2 C11 H11A 109.1 . . ?
O2 C11 H11B 109.1 . . ?
O2 C11 C12 112.4(2) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
O3 C12 C11 111.70(17) . . ?
O3 C12 H12A 109.3 . . ?
O3 C12 H12B 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C10 121.52(14) . . ?
C14 C13 C17 116.78(15) . . ?
C17 C13 C10 121.70(16) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.78(16) . . ?
C15 C14 H14 120.1 . . ?
C13 C17 H17 120.4 . . ?
C16 C17 C13 119.11(17) . . ?
C16 C17 H17 120.4 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
O1 C18A H18A 109.5 . . ?
O1 C18A H18B 109.5 . . ?
O1 C18A H18C 109.5 . . ?
C15 N3 C16 116.87(15) . . ?
C14 C15 H15 118.3 . . ?
N3 C15 C14 123.42(18) . . ?
N3 C15 H15 118.3 . . ?
C17 C16 H16 118.0 . . ?
N3 C16 C17 124.04(17) . . ?
N3 C16 H16 118.0 . . ?
N1 Fe1 N1 180.00(10) 7_565 . ?
N1 Fe1 N2 90.97(6) 7_565 7_565 ?
N1 Fe1 N2 89.03(6) . 7_565 ?
N1 Fe1 N2 90.97(6) . . ?
N1 Fe1 N2 89.03(6) 7_565 . ?
O1 Fe1 N1 88.77(7) . 7_565 ?
O1 Fe1 N1 88.77(7) 7_565 . ?
O1 Fe1 N1 91.23(7) . . ?
O1 Fe1 N1 91.23(7) 7_565 7_565 ?
O1 Fe1 O1 180.0 7_565 . ?
O1 Fe1 N2 85.58(6) . . ?
O1 Fe1 N2 94.42(6) . 7_565 ?
O1 Fe1 N2 94.41(6) 7_565 . ?
O1 Fe1 N2 85.59(6) 7_565 7_565 ?
N2 Fe1 N2 180.0 7_565 . ?
C7 S2 C10 93.19(8) . . ?
C18A O1 Fe1 131.8(2) . . ?
C18A O1 H1 113(2) . . ?
Fe1 O1 H1 115(2) . . ?
C18B O1 Fe1 120.7(4) . . ?
C18B O1 H1 106(2) . . ?
C6 N2 Fe1 122.72(14) . . ?
C2 N2 C6 115.83(16) . . ?
C2 N2 Fe1 119.52(14) . . ?
O1 C18B H18D 109.5 . . ?
O1 C18B H18E 109.5 . . ?
O1 C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 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
N1 C1 1.160(3) . ?
N1 Fe1 2.1370(19) . ?
C1 S1 1.641(2) . ?
O3 C9 1.3636(19) . ?
O3 C12 1.441(2) . ?
C10 C9 1.372(2) . ?
C10 C13 1.460(2) . ?
C10 S2 1.7334(16) . ?
C9 C8 1.423(2) . ?
C8 C7 1.369(2) . ?
C8 O2 1.358(2) . ?
C7 C4 1.456(2) . ?
C7 S2 1.7320(17) . ?
C4 C5 1.392(3) . ?
C4 C3 1.390(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.379(2) . ?
C6 N2 1.339(3) . ?
C5 H5 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.387(3) . ?
C2 N2 1.338(3) . ?
C3 H3 0.9300 . ?
O2 C11 1.441(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.474(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.395(2) . ?
C13 C17 1.403(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(2) . ?
C17 H17 0.9300 . ?
C17 C16 1.380(2) . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C18A O1 1.414(5) . ?
N3 C15 1.337(2) . ?
N3 C16 1.338(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
Fe1 O1 2.1163(14) 7_565 ?
Fe1 O1 2.1163(14) . ?
Fe1 N2 2.2571(14) . ?
Fe1 N2 2.2570(14) 7_565 ?
O1 C18B 1.450(7) . ?
O1 H1 0.79(3) . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
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
O3 C9 C8 C7 -179.33(15) . . . . ?
O3 C9 C8 O2 -0.6(3) . . . . ?
C10 C9 C8 C7 -1.3(2) . . . . ?
C10 C9 C8 O2 177.39(15) . . . . ?
C10 C13 C14 C15 -179.83(15) . . . . ?
C10 C13 C17 C16 -179.65(16) . . . . ?
C9 O3 C12 C11 45.4(3) . . . . ?
C9 C10 C13 C14 169.87(17) . . . . ?
C9 C10 C13 C17 -10.2(3) . . . . ?
C9 C10 S2 C7 -1.16(13) . . . . ?
C9 C8 C7 C4 -177.95(16) . . . . ?
C9 C8 C7 S2 0.38(18) . . . . ?
C9 C8 O2 C11 -12.5(2) . . . . ?
C8 C7 C4 C5 -169.88(17) . . . . ?
C8 C7 C4 C3 12.3(3) . . . . ?
C8 C7 S2 C10 0.44(13) . . . . ?
C8 O2 C11 C12 41.9(3) . . . . ?
C7 C8 O2 C11 166.07(18) . . . . ?
C7 C4 C5 C6 -174.34(16) . . . . ?
C7 C4 C3 C2 175.0(2) . . . . ?
C4 C7 S2 C10 178.95(14) . . . . ?
C5 C4 C3 C2 -2.9(3) . . . . ?
C5 C6 N2 C2 -2.5(3) . . . . ?
C5 C6 N2 Fe1 161.63(15) . . . . ?
C3 C4 C5 C6 3.6(3) . . . . ?
C3 C2 N2 C6 3.2(4) . . . . ?
C3 C2 N2 Fe1 -161.4(2) . . . . ?
O2 C8 C7 C4 3.4(3) . . . . ?
O2 C8 C7 S2 -178.30(13) . . . . ?
O2 C11 C12 O3 -60.4(3) . . . . ?
C12 O3 C9 C10 165.77(18) . . . . ?
C12 O3 C9 C8 -16.4(2) . . . . ?
C13 C10 C9 O3 1.5(3) . . . . ?
C13 C10 C9 C8 -176.47(16) . . . . ?
C13 C10 S2 C7 177.12(13) . . . . ?
C13 C14 C15 N3 -0.5(3) . . . . ?
C13 C17 C16 N3 -0.6(3) . . . . ?
C14 C13 C17 C16 0.3(2) . . . . ?
C17 C13 C14 C15 0.2(2) . . . . ?
C15 N3 C16 C17 0.4(3) . . . . ?
C16 N3 C15 C14 0.2(3) . . . . ?
S2 C10 C9 O3 179.56(13) . . . . ?
S2 C10 C9 C8 1.58(18) . . . . ?
S2 C10 C13 C14 -8.0(2) . . . . ?
S2 C10 C13 C17 171.91(13) . . . . ?
S2 C7 C4 C5 11.9(2) . . . . ?
S2 C7 C4 C3 -165.89(17) . . . . ?
N2 C6 C5 C4 -0.9(3) . . . . ?
N2 C2 C3 C4 -0.5(4) . . . . ?
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 -0.720 0.250 88.4 13.3 '2 H2O'
2 0.000 -0.579 0.750 88.4 13.3 '2 H2O'
3 0.250 -0.042 0.500 69.9 17.9 '2 H2O'
4 0.250 0.542 1.000 69.9 17.9 '2 H2O'
5 0.500 -0.510 0.750 88.4 13.3 '2 H2O'
6 0.500 -0.948 0.250 88.4 13.3 '2 H2O'
7 0.750 0.042 0.500 69.9 17.9 '2 H2O'
8 0.750 0.458 1.000 69.9 17.9 '2 H2O'
