#------------------------------------------------------------------------------
#$Date: 2022-03-05 01:49:22 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273443 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/96/7709645.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_7709645
loop_
_publ_author_name
'Shahid, Namrah'
'Burrows, Kay E.'
'Pask, Christopher M.'
'Cespedes, Oscar'
'Howard, Mark J.'
'McGowan, Patrick C.'
'Halcrow, Malcolm A.'
_publ_section_title
;
 Heteroleptic iron(ii) complexes of chiral 2,6-bis(oxazolin-2-yl)-pyridine
 (PyBox) and 2,6-bis(thiazolin-2-yl)pyridine ligands -- the interplay of
 two different ligands on the metal ion spin sate
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00393G
_journal_year                    2022
_chemical_absolute_configuration ab
_chemical_formula_moiety         'C34 H28 Fe N8 S2, 2(Cl O4), 2(C2 H3 N)'
_chemical_formula_sum            'C38 H34 Cl2 Fe N10 O8 S2'
_chemical_formula_weight         949.62
_chemical_name_systematic
'[2,6-Bis((R)-4-phenyl-4,5-dihydrothiazol-2-yl)pyridine]-[2,6-di(pyrazol-1-yl)pyridine]iron(II) diperchlorateacetonitrile solvate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-05-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-01-10 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8452(1)
_cell_length_b                   20.3285(3)
_cell_length_c                   22.9238(4)
_cell_measurement_reflns_used    6606
_cell_measurement_temperature    130.00(10)
_cell_measurement_theta_max      72.2840
_cell_measurement_theta_min      4.4020
_cell_volume                     4121.92(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -33.00   1.00    1.50    --  -41.04 -57.00-150.00   79
  2  ω   -113.00 -16.00   1.00    1.50    --  -41.04 -57.00 -90.00   97
  3  ω     18.00  44.00   1.00    1.50    --   41.04 -37.00-180.00   26
  4  ω     67.00 178.00   1.00    6.00    --  103.83  15.00 -30.00  111
  5  ω     77.00 169.00   1.00    6.00    --  103.83  61.00 120.00   92
  6  ω     77.00 120.00   1.00    6.00    --  103.83 -63.00-132.43   43
  7  ω     96.00 163.00   1.00    6.00    --  103.83  45.00-120.00   67
  8  ω     33.00 133.00   1.00    6.00    --  103.83 -63.00-173.36  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0175131000
_diffrn_orient_matrix_UB_12      0.0060774000
_diffrn_orient_matrix_UB_13      -0.0667046000
_diffrn_orient_matrix_UB_21      -0.1620052000
_diffrn_orient_matrix_UB_22      -0.0273725000
_diffrn_orient_matrix_UB_23      0.0044085000
_diffrn_orient_matrix_UB_31      -0.0615767000
_diffrn_orient_matrix_UB_32      0.0703231000
_diffrn_orient_matrix_UB_33      0.0074212000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15685
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         72.484
_diffrn_reflns_theta_min         3.857
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.630
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile/diethyl ether'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Flack x determined using 2604 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         7950
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0318P)²+1.8280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0945
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                6996
_reflns_number_total             7950
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00393g2.cif
_cod_data_source_block           ns537
_cod_database_code               7709645
_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.
;
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Restrained distances
 Cl4A-O47A
 1.4313 with sigma of 0.02
 Cl4A-O48A
 1.4313 with sigma of 0.02
 Cl4A-O49A
 1.4313 with sigma of 0.02
 Cl4A-O50A
 1.4313 with sigma of 0.02
 Cl4B-O47B
 1.4313 with sigma of 0.02
 Cl4B-O48B
 1.4313 with sigma of 0.02
 Cl4B-O49B
 1.4313 with sigma of 0.02
 Cl4B-O50B
 1.4313 with sigma of 0.02
 O47A-O48A
 2.337313 with sigma of 0.02
 O47A-O49A
 2.337313 with sigma of 0.02
 O47A-O50A
 2.337313 with sigma of 0.02
 O48A-O49A
 2.337313 with sigma of 0.02
 O48A-O50A
 2.337313 with sigma of 0.02
 O49A-O50A
 2.337313 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: Cl4A(0.73) O47A(0.73) O48A(0.73) O49A(0.73) O50A(0.73) Cl4B(0.27)
 O47B(0.27) O48B(0.27) O49B(0.27) O50B(0.27)
4.a Ternary CH refined with riding coordinates:
 C10(H10), C21(H21)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C22(H22A,H22B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C32(H32), C33(H33), C34(H34),
  C38(H38), C39(H39), C40(H40), C43(H43), C44(H44), C45(H45)
4.d Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C59(H59A,H59B,H59C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.261
_oxdiff_exptl_absorpt_empirical_full_min 0.561
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.37651(8) 0.63091(3) 0.23356(3) 0.01560(15) Uani 1 1 d . . . . .
N2 N 0.3141(5) 0.59208(19) 0.16319(17) 0.0201(8) Uani 1 1 d . . . . .
C3 C 0.2499(6) 0.5317(2) 0.1644(2) 0.0234(10) Uani 1 1 d . . . . .
C4 C 0.2070(6) 0.5002(3) 0.1131(2) 0.0321(12) Uani 1 1 d . . . . .
H4 H 0.162699 0.458741 0.114122 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2317(7) 0.5322(3) 0.0603(3) 0.0389(14) Uani 1 1 d . . . . .
H5 H 0.202836 0.512277 0.025585 0.047 Uiso 1 1 calc R U . . .
C6 C 0.2999(7) 0.5943(3) 0.0593(2) 0.0338(13) Uani 1 1 d . . . . .
H6 H 0.317571 0.615855 0.024165 0.041 Uiso 1 1 calc R U . . .
C7 C 0.3405(5) 0.6229(2) 0.1122(2) 0.0231(10) Uani 1 1 d . . . . .
C8 C 0.2368(5) 0.5094(2) 0.2247(2) 0.0222(10) Uani 1 1 d . . . . .
N9 N 0.2891(4) 0.54825(18) 0.26420(18) 0.0198(8) Uani 1 1 d . . . . .
C10 C 0.2668(6) 0.5252(2) 0.3248(2) 0.0241(10) Uani 1 1 d . . . . .
H10 H 0.215470 0.560398 0.346273 0.029 Uiso 1 1 calc R U . . .
C11 C 0.1604(7) 0.4655(3) 0.3233(3) 0.0348(13) Uani 1 1 d . . . . .
H11A H 0.061157 0.477750 0.337714 0.042 Uiso 1 1 calc R U . . .
H11B H 0.199908 0.430620 0.347820 0.042 Uiso 1 1 calc R U . . .
S12 S 0.14723(13) 0.43750(6) 0.24743(6) 0.0274(3) Uani 1 1 d . . . . .
C13 C 0.4151(6) 0.5125(2) 0.35439(19) 0.0211(10) Uani 1 1 d . . . . .
C14 C 0.4400(6) 0.5380(2) 0.4101(2) 0.0266(11) Uani 1 1 d . . . . .
H14 H 0.364878 0.562801 0.428056 0.032 Uiso 1 1 calc R U . . .
C15 C 0.5750(7) 0.5268(3) 0.4390(2) 0.0324(12) Uani 1 1 d . . . . .
H15 H 0.590052 0.543940 0.476159 0.039 Uiso 1 1 calc R U . . .
C16 C 0.6873(7) 0.4901(3) 0.4127(2) 0.0323(12) Uani 1 1 d . . . . .
H16 H 0.778302 0.482677 0.431952 0.039 Uiso 1 1 calc R U . . .
C17 C 0.6636(6) 0.4641(2) 0.3572(2) 0.0264(11) Uani 1 1 d . . . . .
H17 H 0.738982 0.439291 0.339463 0.032 Uiso 1 1 calc R U . . .
C18 C 0.5289(6) 0.4751(2) 0.3283(2) 0.0218(10) Uani 1 1 d . . . . .
H18 H 0.513923 0.457468 0.291300 0.026 Uiso 1 1 calc R U . . .
C19 C 0.4150(6) 0.6862(2) 0.1238(2) 0.0222(10) Uani 1 1 d . . . . .
N20 N 0.4359(4) 0.7010(2) 0.17732(17) 0.0211(8) Uani 1 1 d . . . . .
C21 C 0.5246(6) 0.7627(2) 0.1847(2) 0.0226(10) Uani 1 1 d . . . . .
H21 H 0.629712 0.751080 0.193409 0.027 Uiso 1 1 calc R U . . .
C22 C 0.5198(7) 0.7995(3) 0.1257(2) 0.0309(12) Uani 1 1 d . . . . .
H22A H 0.615065 0.821777 0.118544 0.037 Uiso 1 1 calc R U . . .
H22B H 0.439451 0.832025 0.125690 0.037 Uiso 1 1 calc R U . . .
S23 S 0.48529(18) 0.73727(6) 0.06964(5) 0.0326(3) Uani 1 1 d . . . . .
C24 C 0.4641(5) 0.8050(2) 0.2338(2) 0.0193(9) Uani 1 1 d . . . . .
C25 C 0.5579(5) 0.8251(2) 0.2787(2) 0.0232(10) Uani 1 1 d . . . . .
H25 H 0.658286 0.811430 0.279006 0.028 Uiso 1 1 calc R U . . .
C26 C 0.5052(6) 0.8652(2) 0.3234(2) 0.0257(10) Uani 1 1 d . . . . .
H26 H 0.569913 0.878599 0.353142 0.031 Uiso 1 1 calc R U . . .
C27 C 0.3558(6) 0.8851(2) 0.3233(2) 0.0277(11) Uani 1 1 d . . . . .
H27 H 0.319167 0.911677 0.353162 0.033 Uiso 1 1 calc R U . . .
C28 C 0.2610(6) 0.8654(3) 0.2787(2) 0.0260(10) Uani 1 1 d . . . . .
H28 H 0.160526 0.878924 0.278533 0.031 Uiso 1 1 calc R U . . .
C29 C 0.3147(5) 0.8256(2) 0.2341(2) 0.0228(10) Uani 1 1 d . . . . .
H29 H 0.250139 0.812682 0.204163 0.027 Uiso 1 1 calc R U . . .
N30 N 0.4445(4) 0.66562(19) 0.30617(16) 0.0168(8) Uani 1 1 d . . . . .
C31 C 0.5867(5) 0.6556(2) 0.3239(2) 0.0202(10) Uani 1 1 d . . . . .
C32 C 0.6410(6) 0.6803(2) 0.3758(2) 0.0234(10) Uani 1 1 d . . . . .
H32 H 0.741588 0.675017 0.386557 0.028 Uiso 1 1 calc R U . . .
C33 C 0.5394(6) 0.7135(2) 0.4113(2) 0.0254(11) Uani 1 1 d . . . . .
H33 H 0.572314 0.730281 0.446809 0.030 Uiso 1 1 calc R U . . .
C34 C 0.3902(6) 0.7221(2) 0.3949(2) 0.0235(10) Uani 1 1 d . . . . .
H34 H 0.320878 0.742863 0.419182 0.028 Uiso 1 1 calc R U . . .
C35 C 0.3486(5) 0.6981(2) 0.34037(19) 0.0185(9) Uani 1 1 d . . . . .
N36 N 0.6655(4) 0.61730(18) 0.28288(16) 0.0181(8) Uani 1 1 d . . . . .
N37 N 0.5841(4) 0.59800(18) 0.23423(17) 0.0199(8) Uani 1 1 d . . . . .
C38 C 0.6776(6) 0.5598(2) 0.2044(2) 0.0234(10) Uani 1 1 d . . . . .
H38 H 0.653953 0.539625 0.169140 0.028 Uiso 1 1 calc R U . . .
C39 C 0.8165(6) 0.5541(2) 0.2329(2) 0.0277(11) Uani 1 1 d . . . . .
H39 H 0.900024 0.530185 0.220280 0.033 Uiso 1 1 calc R U . . .
C40 C 0.8056(5) 0.5904(2) 0.2829(2) 0.0239(10) Uani 1 1 d . . . . .
H40 H 0.879731 0.595534 0.311277 0.029 Uiso 1 1 calc R U . . .
N41 N 0.2070(5) 0.7040(2) 0.31387(18) 0.0222(8) Uani 1 1 d . . . . .
N42 N 0.1943(4) 0.67827(19) 0.25826(18) 0.0218(8) Uani 1 1 d . . . . .
C43 C 0.0596(5) 0.6974(2) 0.2396(2) 0.0255(10) Uani 1 1 d . . . . .
H43 H 0.019342 0.687335 0.203207 0.031 Uiso 1 1 calc R U . . .
C44 C -0.0139(6) 0.7348(3) 0.2824(2) 0.0312(12) Uani 1 1 d . . . . .
H44 H -0.109588 0.753506 0.279574 0.037 Uiso 1 1 calc R U . . .
C45 C 0.0814(5) 0.7384(2) 0.3287(2) 0.0257(11) Uani 1 1 d . . . . .
H45 H 0.063943 0.760213 0.363707 0.031 Uiso 1 1 calc R U . . .
Cl4A Cl -0.0255(9) 0.8049(4) 0.1092(3) 0.039(2) Uani 0.73 1 d D . P A 1
O47A O -0.0991(8) 0.8072(3) 0.1645(2) 0.0449(15) Uani 0.73 1 d D . P A 1
O48A O 0.0915(7) 0.8523(4) 0.1062(4) 0.067(2) Uani 0.73 1 d D . P A 1
O49A O -0.1352(7) 0.8168(4) 0.0643(3) 0.0454(16) Uani 0.73 1 d D . P A 1
O50A O 0.0405(9) 0.7409(3) 0.0989(3) 0.0566(19) Uani 0.73 1 d D . P A 1
Cl4B Cl -0.0225(16) 0.8030(7) 0.1096(6) 0.012(4) Uiso 0.27 1 d D . P B 2
O47B O -0.006(2) 0.8355(10) 0.1661(7) 0.054(5) Uiso 0.27 1 d D . P B 2
O48B O 0.123(2) 0.7762(11) 0.0985(9) 0.064(5) Uiso 0.27 1 d D . P B 2
O49B O -0.091(3) 0.8448(10) 0.0682(9) 0.056(6) Uiso 0.27 1 d D . P B 2
O50B O -0.126(2) 0.7497(10) 0.1253(9) 0.069(5) Uiso 0.27 1 d D . P B 2
Cl51 Cl -0.10780(14) 0.82826(6) 0.44377(5) 0.0239(2) Uani 1 1 d . . . . .
O52 O -0.1878(6) 0.8733(2) 0.48008(18) 0.0534(13) Uani 1 1 d . . . . .
O53 O 0.0498(5) 0.8419(3) 0.4466(2) 0.0574(14) Uani 1 1 d . . . . .
O54 O -0.1335(6) 0.7627(2) 0.46357(18) 0.0496(12) Uani 1 1 d . . . . .
O55 O -0.1598(5) 0.83470(19) 0.38460(16) 0.0362(9) Uani 1 1 d . . . . .
C56 C -0.0668(8) 0.6154(3) 0.5158(2) 0.0424(15) Uani 1 1 d . . . . .
H56A H -0.163280 0.636855 0.517650 0.064 Uiso 1 1 calc R U . . .
H56B H 0.006724 0.641038 0.536625 0.064 Uiso 1 1 calc R U . . .
H56C H -0.074247 0.572544 0.533273 0.064 Uiso 1 1 calc R U . . .
C57 C -0.0204(6) 0.6088(3) 0.4552(2) 0.0309(12) Uani 1 1 d . . . . .
N58 N 0.0119(6) 0.6032(3) 0.4076(2) 0.0383(11) Uani 1 1 d . . . . .
C59 C 0.8238(9) 0.6380(3) 0.0158(3) 0.0546(18) Uani 1 1 d . . . . .
H59A H 0.916278 0.621761 -0.000702 0.082 Uiso 1 1 calc R U . . .
H59B H 0.846494 0.670645 0.044822 0.082 Uiso 1 1 calc R U . . .
H59C H 0.762971 0.657280 -0.014319 0.082 Uiso 1 1 calc R U . . .
C60 C 0.7421(9) 0.5843(4) 0.0426(3) 0.0513(18) Uani 1 1 d . . . . .
N61 N 0.6765(9) 0.5417(3) 0.0633(3) 0.071(2) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
N2 Fe1 N9 80.40(17) . . ?
N2 Fe1 N20 79.76(17) . . ?
N2 Fe1 N30 176.77(17) . . ?
N2 Fe1 N37 97.99(17) . . ?
N2 Fe1 N42 102.29(17) . . ?
N9 Fe1 N20 160.10(17) . . ?
N30 Fe1 N9 97.34(17) . . ?
N30 Fe1 N20 102.54(17) . . ?
N30 Fe1 N37 79.81(16) . . ?
N30 Fe1 N42 79.94(17) . . ?
N37 Fe1 N9 94.22(15) . . ?
N37 Fe1 N20 90.14(16) . . ?
N37 Fe1 N42 159.72(17) . . ?
N42 Fe1 N9 89.62(16) . . ?
N42 Fe1 N20 92.99(16) . . ?
C3 N2 Fe1 119.1(3) . . ?
C7 N2 Fe1 119.9(3) . . ?
C7 N2 C3 120.9(4) . . ?
N2 C3 C4 121.0(5) . . ?
N2 C3 C8 109.6(4) . . ?
C4 C3 C8 129.5(5) . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.5(5) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(5) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.9 . . ?
C7 C6 C5 118.3(5) . . ?
C7 C6 H6 120.9 . . ?
N2 C7 C6 121.1(5) . . ?
N2 C7 C19 109.1(4) . . ?
C6 C7 C19 129.8(5) . . ?
C3 C8 S12 125.4(4) . . ?
N9 C8 C3 116.5(4) . . ?
N9 C8 S12 117.9(4) . . ?
C8 N9 Fe1 114.3(3) . . ?
C8 N9 C10 114.7(4) . . ?
C10 N9 Fe1 130.9(3) . . ?
N9 C10 H10 107.7 . . ?
N9 C10 C11 108.2(4) . . ?
N9 C10 C13 111.3(4) . . ?
C11 C10 H10 107.7 . . ?
C13 C10 H10 107.7 . . ?
C13 C10 C11 114.2(4) . . ?
C10 C11 H11A 110.2 . . ?
C10 C11 H11B 110.2 . . ?
C10 C11 S12 107.7(4) . . ?
H11A C11 H11B 108.5 . . ?
S12 C11 H11A 110.2 . . ?
S12 C11 H11B 110.2 . . ?
C8 S12 C11 89.7(2) . . ?
C14 C13 C10 119.2(5) . . ?
C14 C13 C18 118.7(5) . . ?
C18 C13 C10 122.0(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(5) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(5) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(5) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(5) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.3(5) . . ?
C17 C18 H18 119.9 . . ?
C7 C19 S23 123.7(4) . . ?
N20 C19 C7 116.5(4) . . ?
N20 C19 S23 119.7(4) . . ?
C19 N20 Fe1 114.5(3) . . ?
C19 N20 C21 112.6(4) . . ?
C21 N20 Fe1 131.9(3) . . ?
N20 C21 H21 108.7 . . ?
N20 C21 C22 107.1(4) . . ?
N20 C21 C24 112.1(4) . . ?
C22 C21 H21 108.7 . . ?
C24 C21 H21 108.7 . . ?
C24 C21 C22 111.4(4) . . ?
C21 C22 H22A 110.4 . . ?
C21 C22 H22B 110.4 . . ?
C21 C22 S23 106.5(3) . . ?
H22A C22 H22B 108.6 . . ?
S23 C22 H22A 110.4 . . ?
S23 C22 H22B 110.4 . . ?
C19 S23 C22 88.3(2) . . ?
C25 C24 C21 120.6(4) . . ?
C25 C24 C29 118.7(5) . . ?
C29 C24 C21 120.7(5) . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.3(5) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(5) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(5) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(5) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 C28 120.3(5) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 N30 Fe1 120.4(3) . . ?
C35 N30 Fe1 119.8(3) . . ?
C35 N30 C31 119.7(4) . . ?
N30 C31 C32 122.4(4) . . ?
N30 C31 N36 110.3(4) . . ?
C32 C31 N36 127.3(4) . . ?
C31 C32 H32 121.4 . . ?
C31 C32 C33 117.3(5) . . ?
C33 C32 H32 121.4 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.3(5) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 121.6 . . ?
C33 C34 C35 116.9(5) . . ?
C35 C34 H34 121.6 . . ?
N30 C35 C34 122.3(4) . . ?
N30 C35 N41 111.0(4) . . ?
C34 C35 N41 126.7(4) . . ?
N37 N36 C31 115.9(4) . . ?
C40 N36 C31 132.7(4) . . ?
C40 N36 N37 111.2(4) . . ?
N36 N37 Fe1 113.5(3) . . ?
C38 N37 Fe1 141.6(4) . . ?
C38 N37 N36 104.9(4) . . ?
N37 C38 H38 124.5 . . ?
N37 C38 C39 110.9(5) . . ?
C39 C38 H38 124.5 . . ?
C38 C39 H39 126.7 . . ?
C40 C39 C38 106.6(4) . . ?
C40 C39 H39 126.7 . . ?
N36 C40 C39 106.4(4) . . ?
N36 C40 H40 126.8 . . ?
C39 C40 H40 126.8 . . ?
N42 N41 C35 116.2(4) . . ?
C45 N41 C35 132.0(4) . . ?
C45 N41 N42 111.1(4) . . ?
N41 N42 Fe1 112.7(3) . . ?
C43 N42 Fe1 142.2(4) . . ?
C43 N42 N41 105.1(4) . . ?
N42 C43 H43 124.7 . . ?
N42 C43 C44 110.6(5) . . ?
C44 C43 H43 124.7 . . ?
C43 C44 H44 126.6 . . ?
C45 C44 C43 106.8(4) . . ?
C45 C44 H44 126.6 . . ?
N41 C45 C44 106.6(4) . . ?
N41 C45 H45 126.7 . . ?
C44 C45 H45 126.7 . . ?
O47A Cl4A O49A 108.8(6) . . ?
O47A Cl4A O50A 111.1(6) . . ?
O48A Cl4A O47A 110.8(7) . . ?
O48A Cl4A O49A 110.2(7) . . ?
O48A Cl4A O50A 108.0(7) . . ?
O49A Cl4A O50A 107.9(7) . . ?
O47B Cl4B O50B 100.2(13) . . ?
O48B Cl4B O47B 104.1(15) . . ?
O48B Cl4B O50B 108.9(16) . . ?
O49B Cl4B O47B 111.5(15) . . ?
O49B Cl4B O48B 120.0(15) . . ?
O49B Cl4B O50B 110.2(16) . . ?
O52 Cl51 O54 109.6(3) . . ?
O52 Cl51 O55 109.5(2) . . ?
O53 Cl51 O52 109.6(3) . . ?
O53 Cl51 O54 108.8(3) . . ?
O53 Cl51 O55 109.8(3) . . ?
O54 Cl51 O55 109.5(2) . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
N58 C57 C56 178.2(7) . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
N61 C60 C59 179.3(9) . . ?
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 N2 1.879(4) . ?
Fe1 N9 1.978(4) . ?
Fe1 N20 1.992(4) . ?
Fe1 N30 1.906(4) . ?
Fe1 N37 1.954(4) . ?
Fe1 N42 1.961(4) . ?
N2 C3 1.353(6) . ?
N2 C7 1.348(6) . ?
C3 C4 1.391(8) . ?
C3 C8 1.460(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.398(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.392(7) . ?
C7 C19 1.470(7) . ?
C8 N9 1.287(6) . ?
C8 S12 1.742(5) . ?
N9 C10 1.478(6) . ?
C10 H10 0.9800 . ?
C10 C11 1.536(7) . ?
C10 C13 1.500(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 S12 1.835(6) . ?
C13 C14 1.396(7) . ?
C13 C18 1.396(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.393(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(7) . ?
C18 H18 0.9300 . ?
C19 N20 1.276(6) . ?
C19 S23 1.734(5) . ?
N20 C21 1.489(6) . ?
C21 H21 0.9800 . ?
C21 C22 1.548(7) . ?
C21 C24 1.515(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 S23 1.829(5) . ?
C24 C25 1.384(7) . ?
C24 C29 1.386(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.388(7) . ?
C29 H29 0.9300 . ?
N30 C31 1.337(6) . ?
N30 C35 1.331(6) . ?
C31 C32 1.377(7) . ?
C31 N36 1.406(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.386(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.390(7) . ?
C35 N41 1.397(6) . ?
N36 N37 1.385(5) . ?
N36 C40 1.355(6) . ?
N37 C38 1.325(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.396(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.367(8) . ?
C40 H40 0.9300 . ?
N41 N42 1.383(6) . ?
N41 C45 1.356(6) . ?
N42 C43 1.324(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.400(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.358(8) . ?
C45 H45 0.9300 . ?
Cl4A O47A 1.425(9) . ?
Cl4A O48A 1.416(9) . ?
Cl4A O49A 1.434(9) . ?
Cl4A O50A 1.445(10) . ?
Cl4B O47B 1.462(19) . ?
Cl4B O48B 1.42(2) . ?
Cl4B O49B 1.41(2) . ?
Cl4B O50B 1.46(2) . ?
Cl51 O52 1.425(4) . ?
Cl51 O53 1.422(4) . ?
Cl51 O54 1.426(4) . ?
Cl51 O55 1.438(4) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C56 C57 1.457(8) . ?
C57 N58 1.132(7) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C59 C60 1.446(10) . ?
C60 N61 1.146(9) . ?
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 N2 C3 C4 -177.7(4) . . . . ?
Fe1 N2 C3 C8 2.4(5) . . . . ?
Fe1 N2 C7 C6 177.9(4) . . . . ?
Fe1 N2 C7 C19 -1.6(5) . . . . ?
Fe1 N9 C10 C11 166.6(3) . . . . ?
Fe1 N9 C10 C13 -67.3(5) . . . . ?
Fe1 N20 C21 C22 -175.1(3) . . . . ?
Fe1 N20 C21 C24 -52.5(6) . . . . ?
Fe1 N30 C31 C32 179.4(4) . . . . ?
Fe1 N30 C31 N36 -1.1(5) . . . . ?
Fe1 N30 C35 C34 177.2(3) . . . . ?
Fe1 N30 C35 N41 -2.9(5) . . . . ?
Fe1 N37 C38 C39 -176.2(4) . . . . ?
Fe1 N42 C43 C44 -176.8(4) . . . . ?
N2 C3 C4 C5 0.1(8) . . . . ?
N2 C3 C8 N9 -1.5(6) . . . . ?
N2 C3 C8 S12 174.5(3) . . . . ?
N2 C7 C19 N20 -2.2(6) . . . . ?
N2 C7 C19 S23 173.3(4) . . . . ?
C3 N2 C7 C6 1.3(7) . . . . ?
C3 N2 C7 C19 -178.2(4) . . . . ?
C3 C4 C5 C6 0.7(9) . . . . ?
C3 C8 N9 Fe1 0.1(5) . . . . ?
C3 C8 N9 C10 177.2(4) . . . . ?
C3 C8 S12 C11 -169.2(5) . . . . ?
C4 C3 C8 N9 178.6(5) . . . . ?
C4 C3 C8 S12 -5.3(8) . . . . ?
C4 C5 C6 C7 -0.5(9) . . . . ?
C5 C6 C7 N2 -0.5(8) . . . . ?
C5 C6 C7 C19 178.9(5) . . . . ?
C6 C7 C19 N20 178.5(5) . . . . ?
C6 C7 C19 S23 -6.1(8) . . . . ?
C7 N2 C3 C4 -1.1(7) . . . . ?
C7 N2 C3 C8 179.0(4) . . . . ?
C7 C19 N20 Fe1 4.6(6) . . . . ?
C7 C19 N20 C21 174.6(4) . . . . ?
C7 C19 S23 C22 172.2(4) . . . . ?
C8 C3 C4 C5 180.0(6) . . . . ?
C8 N9 C10 C11 -9.9(6) . . . . ?
C8 N9 C10 C13 116.3(4) . . . . ?
N9 Fe1 N2 C3 -1.9(4) . . . . ?
N9 Fe1 N2 C7 -178.6(4) . . . . ?
N9 C8 S12 C11 6.8(4) . . . . ?
N9 C10 C11 S12 13.8(5) . . . . ?
N9 C10 C13 C14 132.0(5) . . . . ?
N9 C10 C13 C18 -48.9(6) . . . . ?
C10 C11 S12 C8 -11.5(4) . . . . ?
C10 C13 C14 C15 179.4(4) . . . . ?
C10 C13 C18 C17 -179.6(4) . . . . ?
C11 C10 C13 C14 -105.2(5) . . . . ?
C11 C10 C13 C18 73.8(6) . . . . ?
S12 C8 N9 Fe1 -176.3(2) . . . . ?
S12 C8 N9 C10 0.8(5) . . . . ?
C13 C10 C11 S12 -110.7(4) . . . . ?
C13 C14 C15 C16 0.1(8) . . . . ?
C14 C13 C18 C17 -0.5(7) . . . . ?
C14 C15 C16 C17 -0.4(8) . . . . ?
C15 C16 C17 C18 0.2(8) . . . . ?
C16 C17 C18 C13 0.2(7) . . . . ?
C18 C13 C14 C15 0.3(7) . . . . ?
C19 N20 C21 C22 17.2(6) . . . . ?
C19 N20 C21 C24 139.7(4) . . . . ?
N20 Fe1 N2 C3 179.8(4) . . . . ?
N20 Fe1 N2 C7 3.1(4) . . . . ?
N20 C19 S23 C22 -12.5(5) . . . . ?
N20 C21 C22 S23 -24.5(5) . . . . ?
N20 C21 C24 C25 125.0(5) . . . . ?
N20 C21 C24 C29 -56.4(6) . . . . ?
C21 C22 S23 C19 20.4(4) . . . . ?
C21 C24 C25 C26 178.4(4) . . . . ?
C21 C24 C29 C28 -178.8(4) . . . . ?
C22 C21 C24 C25 -115.0(5) . . . . ?
C22 C21 C24 C29 63.6(6) . . . . ?
S23 C19 N20 Fe1 -171.0(2) . . . . ?
S23 C19 N20 C21 -1.0(6) . . . . ?
C24 C21 C22 S23 -147.5(4) . . . . ?
C24 C25 C26 C27 0.5(7) . . . . ?
C25 C24 C29 C28 -0.2(7) . . . . ?
C25 C26 C27 C28 -0.5(7) . . . . ?
C26 C27 C28 C29 0.2(7) . . . . ?
C27 C28 C29 C24 0.2(7) . . . . ?
C29 C24 C25 C26 -0.2(7) . . . . ?
N30 C31 C32 C33 3.6(7) . . . . ?
N30 C31 N36 N37 -0.2(5) . . . . ?
N30 C31 N36 C40 -174.3(4) . . . . ?
N30 C35 N41 N42 -2.3(6) . . . . ?
N30 C35 N41 C45 -171.8(5) . . . . ?
C31 N30 C35 C34 -0.6(7) . . . . ?
C31 N30 C35 N41 179.4(4) . . . . ?
C31 C32 C33 C34 -0.8(7) . . . . ?
C31 N36 N37 Fe1 1.3(4) . . . . ?
C31 N36 N37 C38 -176.3(4) . . . . ?
C31 N36 C40 C39 175.6(5) . . . . ?
C32 C31 N36 N37 179.4(4) . . . . ?
C32 C31 N36 C40 5.2(8) . . . . ?
C32 C33 C34 C35 -2.4(7) . . . . ?
C33 C34 C35 N30 3.1(7) . . . . ?
C33 C34 C35 N41 -176.8(4) . . . . ?
C34 C35 N41 N42 177.6(4) . . . . ?
C34 C35 N41 C45 8.2(8) . . . . ?
C35 N30 C31 C32 -2.9(7) . . . . ?
C35 N30 C31 N36 176.7(4) . . . . ?
C35 N41 N42 Fe1 6.2(5) . . . . ?
C35 N41 N42 C43 -171.7(4) . . . . ?
C35 N41 C45 C44 170.1(5) . . . . ?
N36 C31 C32 C33 -176.0(4) . . . . ?
N36 N37 C38 C39 0.3(5) . . . . ?
N37 Fe1 N2 C3 91.1(4) . . . . ?
N37 Fe1 N2 C7 -85.6(4) . . . . ?
N37 N36 C40 C39 1.2(5) . . . . ?
N37 C38 C39 C40 0.4(6) . . . . ?
C38 C39 C40 N36 -1.0(6) . . . . ?
C40 N36 N37 Fe1 176.7(3) . . . . ?
C40 N36 N37 C38 -0.9(5) . . . . ?
N41 N42 C43 C44 0.0(5) . . . . ?
N42 Fe1 N2 C3 -89.4(4) . . . . ?
N42 Fe1 N2 C7 93.9(4) . . . . ?
N42 N41 C45 C44 0.2(5) . . . . ?
N42 C43 C44 C45 0.2(6) . . . . ?
C43 C44 C45 N41 -0.2(6) . . . . ?
C45 N41 N42 Fe1 177.8(3) . . . . ?
C45 N41 N42 C43 -0.1(5) . . . . ?
