#------------------------------------------------------------------------------
#$Date: 2020-08-06 16:55:18 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254962 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/46/7704694.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_7704694
loop_
_publ_author_name
'Książek, Maria'
'Weselski, Marek'
'Dreczko, Agnieszka'
'Maliuzhenko, Vladyslav'
'Kaźmierczak, Marcin'
'Tołoczko, Aleksandra'
'Kusz, Joachim'
'Bronisz, Robert'
_publ_section_title
;
 Two ways of spin crossover in an iron(ii) coordination polymer associated
 with conformational changes of a bridging ligand.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9811
_journal_page_last               9819
_journal_paper_doi               10.1039/d0dt01696a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C40 H66 Cl2 Fe N20 O8'
_chemical_formula_weight         1081.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-09 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                84.833(2)
_cell_angle_beta                 74.339(2)
_cell_angle_gamma                73.659(2)
_cell_formula_units_Z            1
_cell_length_a                   10.5853(3)
_cell_length_b                   12.3116(4)
_cell_length_c                   12.3848(3)
_cell_measurement_reflns_used    6724
_cell_measurement_temperature    170(1)
_cell_measurement_theta_max      35.2630
_cell_measurement_theta_min      3.5050
_cell_volume                     1491.14(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170(1)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12419
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.191
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.484
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.419
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6093
_refine_ls_number_restraints     239
_refine_ls_restrained_S_all      1.512
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.1018
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3040
_refine_ls_wR_factor_ref         0.3227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5171
_reflns_number_total             6093
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01696a2.cif
_cod_data_source_block           rb19_138_17_170K
_cod_depositor_comments
'Adding full bibliography for 7704692--7704699.cif.'
_cod_database_code               7704694
_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_min   0.856
_shelx_estimated_absorpt_t_max   0.965
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Fe Fe 0.500000 0.500000 0.500000 0.0251(3) Uani 1 2 d S . P . .
N1A N 0.4604(3) 0.4224(3) 0.3646(2) 0.0336(7) Uani 1 1 d . . . . .
N2A N 0.5351(4) 0.3198(3) 0.3319(3) 0.0501(9) Uani 1 1 d . . . . .
N3A N 0.5142(5) 0.3040(3) 0.2339(3) 0.0496(9) Uani 1 1 d . . . . .
C1A C 0.4257(4) 0.3969(3) 0.2021(3) 0.0360(8) Uani 1 1 d . . . . .
C2A C 0.3928(3) 0.4700(3) 0.2866(3) 0.0320(7) Uani 1 1 d . . . . .
H2A H 0.331575 0.543568 0.290587 0.038 Uiso 1 1 calc R U . . .
C3A C 0.3851(4) 0.4084(4) 0.0932(3) 0.0455(10) Uani 1 1 d . . . . .
H3A1 H 0.296437 0.465979 0.101685 0.055 Uiso 1 1 calc R U . . .
H3A2 H 0.372891 0.335376 0.076736 0.055 Uiso 1 1 calc R U . . .
C4A C 0.4907(4) 0.4429(4) -0.0068(3) 0.0404(9) Uani 1 1 d . . . . .
H4A1 H 0.579328 0.385293 -0.015423 0.049 Uiso 1 1 calc R U . . .
H4A2 H 0.461051 0.443774 -0.076293 0.049 Uiso 1 1 calc R U . . .
C5A C 0.5819(8) 0.1965(5) 0.1780(6) 0.0949(18) Uani 0.394(11) 1 d D U P A 1
H5A1 H 0.609749 0.211217 0.096273 0.114 Uiso 0.394(11) 1 calc R U P A 1
H5A2 H 0.515604 0.150764 0.190955 0.114 Uiso 0.394(11) 1 calc R U P A 1
C6A C 0.7056(15) 0.1279(13) 0.2155(15) 0.0949(18) Uani 0.394(11) 1 d D . P A 1
H6A1 H 0.744852 0.057093 0.173849 0.142 Uiso 0.394(11) 1 calc R U P A 1
H6A2 H 0.773287 0.171333 0.201088 0.142 Uiso 0.394(11) 1 calc R U P A 1
H6A3 H 0.678962 0.110766 0.295950 0.142 Uiso 0.394(11) 1 calc R U P A 1
C7A C 0.5819(8) 0.1965(5) 0.1780(6) 0.0949(18) Uani 0.606(11) 1 d D U P A 2
H7A1 H 0.542072 0.191267 0.115540 0.114 Uiso 0.606(11) 1 calc R U P A 2
H7A2 H 0.569037 0.133384 0.231539 0.114 Uiso 0.606(11) 1 calc R U P A 2
C8A C 0.7318(8) 0.1882(9) 0.1333(9) 0.0949(18) Uani 0.606(11) 1 d D . P A 2
H8A1 H 0.778192 0.115767 0.095419 0.142 Uiso 0.606(11) 1 calc R U P A 2
H8A2 H 0.743790 0.250491 0.079942 0.142 Uiso 0.606(11) 1 calc R U P A 2
H8A3 H 0.770678 0.192773 0.195611 0.142 Uiso 0.606(11) 1 calc R U P A 2
N1B N 0.2956(3) 0.5076(3) 0.6068(3) 0.0377(7) Uani 1 1 d . . . . .
N2B N 0.1884(3) 0.5230(4) 0.5688(3) 0.0517(9) Uani 1 1 d . . . . .
N3B N 0.0821(3) 0.5363(4) 0.6617(4) 0.0619(12) Uani 1 1 d . . . . .
C1B C 0.1202(5) 0.5305(5) 0.7562(4) 0.0651(15) Uani 1 1 d . . . . .
C2B C 0.2576(4) 0.5113(4) 0.7206(4) 0.0524(12) Uani 1 1 d . . . . .
H2B H 0.317564 0.501893 0.767639 0.063 Uiso 1 1 calc R U . . .
C3B C 0.0269(6) 0.5483(5) 0.8744(5) 0.0819(17) Uani 1 1 d D . . B 3
H3B1 H -0.061082 0.604970 0.870261 0.098 Uiso 1 1 d R U . B 3
H3B2 H -0.009088 0.480542 0.894457 0.098 Uiso 0.5 1 d R U P B 3
H3B3 H 0.064735 0.577058 0.925815 0.098 Uiso 0.5 1 d R U P B 3
C4B C -0.0072(11) 0.4388(7) 0.9184(9) 0.0819(17) Uani 0.5 1 d D . P B 3
H4B1 H 0.077027 0.376930 0.915119 0.098 Uiso 0.5 1 calc R U P B 3
H4B2 H -0.060680 0.417303 0.873496 0.098 Uiso 0.5 1 calc R U P B 3
C5B C -0.0905(12) 0.4611(13) 1.0395(9) 0.0819(17) Uani 0.5 1 d . . P B 3
H5B1 H -0.172851 0.527156 1.040879 0.098 Uiso 0.5 1 d R U P B 3
H5B2 H -0.121220 0.390622 1.056157 0.098 Uiso 0.5 1 d R U P B 3
C6B C -0.0579(5) 0.5567(5) 0.6464(5) 0.0734(17) Uani 1 1 d D . . . .
H6B1 H -0.121594 0.546875 0.719269 0.088 Uiso 1 1 calc R U . . .
H6B2 H -0.057954 0.500798 0.593750 0.088 Uiso 1 1 calc R U . . .
C7B C -0.1048(7) 0.6750(5) 0.6010(7) 0.099(3) Uani 1 1 d D . . . .
H7B1 H -0.196679 0.687389 0.591327 0.149 Uiso 1 1 calc R U . . .
H7B2 H -0.105776 0.730120 0.653787 0.149 Uiso 1 1 calc R U . . .
H7B3 H -0.042255 0.684128 0.528501 0.149 Uiso 1 1 calc R U . . .
N1C N 0.5805(3) 0.3331(2) 0.5716(2) 0.0320(7) Uani 1 1 d . . . . .
N2C N 0.5286(4) 0.3053(3) 0.6744(3) 0.0454(9) Uani 1 1 d . . . . .
N3C N 0.6099(4) 0.2051(3) 0.6950(3) 0.0517(10) Uani 1 1 d D . . . .
C1C C 0.7147(5) 0.1695(3) 0.6071(4) 0.0459(10) Uani 1 1 d . . . . .
C2C C 0.6965(4) 0.2539(3) 0.5286(3) 0.0424(9) Uani 1 1 d . . . . .
H2C H 0.755660 0.256231 0.455991 0.051 Uiso 1 1 calc R U . . .
C3C C 0.8272(5) 0.0625(4) 0.6047(5) 0.0615(13) Uani 1 1 d . . . . .
H3C1 H 0.862726 0.059333 0.671458 0.074 Uiso 1 1 calc R U . . .
H3C2 H 0.789889 -0.003453 0.608803 0.074 Uiso 1 1 calc R U . . .
C4C C 0.9421(5) 0.0544(4) 0.5012(5) 0.0632(14) Uani 1 1 d . . . . .
H4C1 H 0.978847 0.120688 0.496769 0.076 Uiso 1 1 calc R U . . .
H4C2 H 0.906670 0.056932 0.434481 0.076 Uiso 1 1 calc R U . . .
C5C C 0.5731(17) 0.1652(9) 0.8153(9) 0.056(3) Uani 0.3 1 d D U P C 11
H5C1 H 0.498191 0.222422 0.862879 0.067 Uiso 0.3 1 calc R U P C 11
H5C2 H 0.652493 0.143560 0.847993 0.067 Uiso 0.3 1 calc R U P C 11
C6C C 0.527(3) 0.0614(17) 0.796(2) 0.072(3) Uani 0.3 1 d D U P C 11
H6C1 H 0.498870 0.024019 0.868505 0.108 Uiso 0.3 1 calc R U P C 11
H6C2 H 0.450746 0.086198 0.761587 0.108 Uiso 0.3 1 calc R U P C 11
H6C3 H 0.603252 0.008254 0.746874 0.108 Uiso 0.3 1 calc R U P C 11
C5C1 C 0.5731(17) 0.1652(9) 0.8153(9) 0.056(3) Uani 0.2 1 d D U P C 12
H5C3 H 0.503170 0.219536 0.869529 0.067 Uiso 0.2 1 calc R U P C 12
H5C4 H 0.648096 0.117165 0.845746 0.067 Uiso 0.2 1 calc R U P C 12
C9C C 0.523(4) 0.110(3) 0.734(3) 0.15(3) Uani 0.2 1 d D . P C 12
H9C1 H 0.474315 0.055733 0.776189 0.228 Uiso 0.2 1 calc R U P C 12
H9C2 H 0.462030 0.167929 0.699277 0.228 Uiso 0.2 1 calc R U P C 12
H9C3 H 0.601545 0.069380 0.676383 0.228 Uiso 0.2 1 calc R U P C 12
C7C C 0.5881(17) 0.1350(11) 0.7985(11) 0.065(3) Uani 0.3 1 d D U P C 13
H7C1 H 0.643121 0.148604 0.846434 0.078 Uiso 0.3 1 calc R U P C 13
H7C2 H 0.622204 0.054232 0.777596 0.078 Uiso 0.3 1 calc R U P C 13
C8C C 0.4403(16) 0.157(2) 0.8671(18) 0.072(3) Uani 0.3 1 d D U P C 13
H8C1 H 0.435111 0.107397 0.933660 0.108 Uiso 0.3 1 calc R U P C 13
H8C2 H 0.405956 0.236266 0.890322 0.108 Uiso 0.3 1 calc R U P C 13
H8C3 H 0.384997 0.141705 0.821347 0.108 Uiso 0.3 1 calc R U P C 13
C7C1 C 0.5881(17) 0.1350(11) 0.7985(11) 0.065(3) Uani 0.2 1 d D U P C 14
H7C3 H 0.667139 0.067471 0.790306 0.078 Uiso 0.2 1 calc R U P C 14
H7C4 H 0.587816 0.179017 0.861654 0.078 Uiso 0.2 1 calc R U P C 14
C10C C 0.473(4) 0.099(3) 0.827(3) 0.072(5) Uiso 0.2 1 d . U P C 14
H10A H 0.470807 0.053893 0.896590 0.107 Uiso 0.2 1 calc R U P C 14
H10B H 0.393493 0.164755 0.838582 0.107 Uiso 0.2 1 calc R U P C 14
H10C H 0.473129 0.052769 0.766952 0.107 Uiso 0.2 1 calc R U P C 14
Cl1 Cl 0.2012(3) 0.13838(18) 1.0780(3) 0.0895(12) Uani 0.5 1 d D . P . .
O11 O 0.2159(10) 0.2151(5) 0.9894(5) 0.176(8) Uani 0.5 1 d D . P . .
O21 O 0.2752(8) 0.1507(6) 1.1508(6) 0.111(4) Uani 0.5 1 d D . P . .
O31 O 0.0647(4) 0.1586(7) 1.1348(8) 0.213(10) Uani 0.5 1 d D . P . .
O41 O 0.2488(8) 0.0291(3) 1.0371(6) 0.109(4) Uani 0.5 1 d D . P . .
Cl2 Cl -0.0645(10) 0.2437(8) 0.8357(7) 0.0690(18) Uani 0.25 1 d D U P D 8
O12 O -0.134(2) 0.2870(14) 0.7572(15) 0.093(2) Uani 0.25 1 d D U P D 8
O22 O -0.032(3) 0.1263(10) 0.846(2) 0.116(5) Uani 0.25 1 d D U P D 8
O32 O -0.1378(16) 0.3045(12) 0.9328(11) 0.093(2) Uani 0.25 1 d D . P D 8
O42 O 0.0640(15) 0.265(2) 0.812(2) 0.131(8) Uani 0.25 1 d D U P D 8
Cl3 Cl -0.051(3) 0.238(2) 0.800(2) 0.0690(18) Uani 0.1 1 d D U P E 9
O13 O -0.002(4) 0.254(3) 0.687(2) 0.093(2) Uani 0.1 1 d D . P E 9
O23 O -0.012(6) 0.124(3) 0.830(4) 0.121(6) Uiso 0.1 1 d D U P E 9
O33 O -0.189(3) 0.289(4) 0.823(4) 0.093(2) Uani 0.1 1 d D U P E 9
O43 O 0.004(5) 0.292(5) 0.863(4) 0.128(9) Uani 0.1 1 d D U P E 9
Cl5 Cl -0.0789(15) 0.2134(11) 0.8087(13) 0.071(3) Uani 0.15 1 d D U P F 10
O15 O -0.148(4) 0.3127(16) 0.769(3) 0.093(2) Uani 0.15 1 d D U P F 10
O25 O -0.101(3) 0.1214(19) 0.766(3) 0.116(5) Uani 0.15 1 d D . P F 10
O35 O -0.117(4) 0.219(3) 0.9244(15) 0.121(6) Uiso 0.15 1 d D . P F 10
O45 O 0.0624(18) 0.197(3) 0.775(3) 0.131(8) Uani 0.15 1 d D U P F 10
N1 N 0.399(2) 0.0646(17) 0.3962(15) 0.190(7) Uani 0.6 1 d D . P G 12
C1 C 0.370(2) 0.1132(17) 0.4784(14) 0.131(3) Uani 0.6 1 d D U P G 12
C2 C 0.3131(19) 0.1810(16) 0.5840(14) 0.131(3) Uani 0.6 1 d D U P G 12
H2D H 0.296357 0.130188 0.648745 0.197 Uiso 0.6 1 calc R U P G 12
H2E H 0.227353 0.236403 0.580221 0.197 Uiso 0.6 1 calc R U P G 12
H2F H 0.378362 0.220651 0.592050 0.197 Uiso 0.6 1 calc R U P G 12
N2 N 0.264(3) 0.030(2) 0.618(2) 0.190(7) Uani 0.4 1 d D . P H 13
C3 C 0.333(3) 0.081(3) 0.562(3) 0.131(3) Uani 0.4 1 d D U P H 13
C4 C 0.420(3) 0.151(2) 0.489(2) 0.131(3) Uani 0.4 1 d D U P H 13
H4A H 0.420301 0.213997 0.531574 0.197 Uiso 0.4 1 calc R U P H 13
H4B H 0.383957 0.180380 0.423969 0.197 Uiso 0.4 1 calc R U P H 13
H4C H 0.513896 0.103297 0.462636 0.197 Uiso 0.4 1 calc R U P H 13
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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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
N1A Fe N1A 180.00(8) . 2_666 ?
N1A Fe N1B 91.52(12) . . ?
N1A Fe N1B 88.48(12) 2_666 . ?
N1A Fe N1B 88.48(12) . 2_666 ?
N1A Fe N1B 91.52(12) 2_666 2_666 ?
N1B Fe N1B 180.0 . 2_666 ?
N1A Fe N1C 88.55(11) . 2_666 ?
N1A Fe N1C 91.45(11) 2_666 2_666 ?
N1B Fe N1C 89.51(12) . 2_666 ?
N1B Fe N1C 90.49(12) 2_666 2_666 ?
N1A Fe N1C 91.45(11) . . ?
N1A Fe N1C 88.55(11) 2_666 . ?
N1B Fe N1C 90.49(12) . . ?
N1B Fe N1C 89.51(12) 2_666 . ?
N1C Fe N1C 180.00(10) 2_666 . ?
N2A N1A C2A 108.7(3) . . ?
N2A N1A Fe 119.0(2) . . ?
C2A N1A Fe 130.3(3) . . ?
N1A N2A N3A 106.8(3) . . ?
N2A N3A C1A 111.2(3) . . ?
N2A N3A C7A 119.3(4) . . ?
C1A N3A C7A 129.5(4) . . ?
N2A N3A C5A 119.3(4) . . ?
C1A N3A C5A 129.5(4) . . ?
C2A C1A N3A 103.9(3) . . ?
C2A C1A C3A 131.5(4) . . ?
N3A C1A C3A 124.5(4) . . ?
N1A C2A C1A 109.4(3) . . ?
N1A C2A H2A 125.3 . . ?
C1A C2A H2A 125.3 . . ?
C1A C3A C4A 113.1(3) . . ?
C1A C3A H3A1 109.0 . . ?
C4A C3A H3A1 109.0 . . ?
C1A C3A H3A2 109.0 . . ?
C4A C3A H3A2 109.0 . . ?
H3A1 C3A H3A2 107.8 . . ?
C4A C4A C3A 113.0(4) 2_665 . ?
C4A C4A H4A1 109.0 2_665 . ?
C3A C4A H4A1 109.0 . . ?
C4A C4A H4A2 109.0 2_665 . ?
C3A C4A H4A2 109.0 . . ?
H4A1 C4A H4A2 107.8 . . ?
N3A C5A C6A 114.8(7) . . ?
N3A C5A H5A1 108.6 . . ?
C6A C5A H5A1 108.6 . . ?
N3A C5A H5A2 108.6 . . ?
C6A C5A H5A2 108.6 . . ?
H5A1 C5A H5A2 107.6 . . ?
C5A C6A H6A1 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
N3A C7A C8A 109.0(6) . . ?
N3A C7A H7A1 109.9 . . ?
C8A C7A H7A1 109.9 . . ?
N3A C7A H7A2 109.9 . . ?
C8A C7A H7A2 109.9 . . ?
H7A1 C7A H7A2 108.3 . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
N2B N1B C2B 109.6(3) . . ?
N2B N1B Fe 124.0(3) . . ?
C2B N1B Fe 126.0(3) . . ?
N1B N2B N3B 105.0(3) . . ?
C1B N3B N2B 112.9(4) . . ?
C1B N3B C6B 128.8(4) . . ?
N2B N3B C6B 118.3(4) . . ?
N3B C1B C2B 103.5(4) . . ?
N3B C1B C3B 126.6(5) . . ?
C2B C1B C3B 129.9(5) . . ?
N1B C2B C1B 109.1(4) . . ?
N1B C2B H2B 125.5 . . ?
C1B C2B H2B 125.5 . . ?
C5B C3B C4B 87.0(9) 2_567 . ?
C5B C3B C1B 116.1(6) 2_567 . ?
C4B C3B C1B 109.2(6) . . ?
C5B C3B H3B1 125.5 2_567 . ?
C4B C3B H3B1 107.0 . . ?
C1B C3B H3B1 108.4 . . ?
C5B C3B H3B2 97.9 2_567 . ?
C4B C3B H3B2 11.3 . . ?
C1B C3B H3B2 107.0 . . ?
H3B1 C3B H3B2 97.7 . . ?
C5B C3B H3B3 25.5 2_567 . ?
C4B C3B H3B3 111.0 . . ?
C1B C3B H3B3 113.3 . . ?
H3B1 C3B H3B3 107.8 . . ?
H3B2 C3B H3B3 121.1 . . ?
C3B C4B C5B 105.8(9) . . ?
C3B C4B H3B2 20.2 . . ?
C5B C4B H3B2 109.6 . . ?
C5B C4B H3B2 63.4 2_567 . ?
C3B C4B H4B1 110.6 . . ?
C5B C4B H4B1 110.6 . . ?
C5B C4B H4B1 86.4 2_567 . ?
H3B2 C4B H4B1 124.3 . . ?
C3B C4B H4B2 110.6 . . ?
C5B C4B H4B2 110.6 . . ?
C5B C4B H4B2 154.5 2_567 . ?
H3B2 C4B H4B2 91.1 . . ?
H4B1 C4B H4B2 108.7 . . ?
C3B C5B C4B 120.8(10) 2_567 . ?
C3B C5B H5B1 117.7 2_567 . ?
C4B C5B H5B1 109.0 . . ?
C4B C5B H5B1 90.9 2_567 . ?
C3B C5B H5B2 98.1 2_567 . ?
C4B C5B H5B2 99.7 . . ?
C4B C5B H5B2 147.1 2_567 . ?
H5B1 C5B H5B2 108.4 . . ?
N3B C6B C7B 110.2(4) . . ?
N3B C6B H6B1 109.6 . . ?
C7B C6B H6B1 109.6 . . ?
N3B C6B H6B2 109.6 . . ?
C7B C6B H6B2 109.6 . . ?
H6B1 C6B H6B2 108.1 . . ?
C6B C7B H7B1 109.5 . . ?
C6B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C6B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
N2C N1C C2C 109.4(3) . . ?
N2C N1C Fe 121.6(2) . . ?
C2C N1C Fe 128.1(3) . . ?
N1C N2C N3C 106.4(3) . . ?
C1C N3C N2C 111.8(3) . . ?
C1C N3C C7C1 121.5(5) . . ?
N2C N3C C7C1 126.6(6) . . ?
C1C N3C C7C 121.5(5) . . ?
N2C N3C C7C 126.6(6) . . ?
C1C N3C C5C 134.1(6) . . ?
N2C N3C C5C 113.6(6) . . ?
C1C N3C C5C1 134.1(6) . . ?
N2C N3C C5C1 113.6(6) . . ?
C1C N3C C9C 110.7(14) . . ?
N2C N3C C9C 110.9(16) . . ?
C5C1 N3C C9C 58.0(8) . . ?
N3C C1C C2C 104.0(3) . . ?
N3C C1C C3C 124.9(4) . . ?
C2C C1C C3C 131.0(4) . . ?
N1C C2C C1C 108.3(4) . . ?
N1C C2C H2C 125.8 . . ?
C1C C2C H2C 125.8 . . ?
C4C C3C C1C 112.6(4) . . ?
C4C C3C H3C1 109.1 . . ?
C1C C3C H3C1 109.1 . . ?
C4C C3C H3C2 109.1 . . ?
C1C C3C H3C2 109.1 . . ?
H3C1 C3C H3C2 107.8 . . ?
C3C C4C C4C 112.8(6) . 2_756 ?
C3C C4C H4C1 109.0 . . ?
C4C C4C H4C1 109.0 2_756 . ?
C3C C4C H4C2 109.0 . . ?
C4C C4C H4C2 109.0 2_756 . ?
H4C1 C4C H4C2 107.8 . . ?
N3C C5C C6C 98.5(12) . . ?
N3C C5C H5C1 112.1 . . ?
C6C C5C H5C1 112.1 . . ?
N3C C5C H5C2 112.1 . . ?
C6C C5C H5C2 112.1 . . ?
H5C1 C5C H5C2 109.7 . . ?
C5C C6C H6C1 109.5 . . ?
C5C C6C H6C2 109.5 . . ?
H6C1 C6C H6C2 109.5 . . ?
C5C C6C H6C3 109.5 . . ?
H6C1 C6C H6C3 109.5 . . ?
H6C2 C6C H6C3 109.5 . . ?
N3C C5C1 C9C 65.7(14) . . ?
N3C C5C1 H5C3 117.2 . . ?
C9C C5C1 H5C3 117.2 . . ?
N3C C5C1 H5C4 117.2 . . ?
C9C C5C1 H5C4 117.2 . . ?
H5C3 C5C1 H5C4 114.2 . . ?
C5C1 C9C N3C 56.3(8) . . ?
C5C1 C9C H9C1 109.5 . . ?
N3C C9C H9C1 165.8 . . ?
C5C1 C9C H9C2 109.5 . . ?
N3C C9C H9C2 78.0 . . ?
H9C1 C9C H9C2 109.5 . . ?
C5C1 C9C H9C3 109.5 . . ?
N3C C9C H9C3 78.0 . . ?
H9C1 C9C H9C3 109.5 . . ?
H9C2 C9C H9C3 109.5 . . ?
N3C C7C C8C 114.9(12) . . ?
N3C C7C H7C1 108.6 . . ?
C8C C7C H7C1 108.6 . . ?
N3C C7C H7C2 108.6 . . ?
C8C C7C H7C2 108.6 . . ?
H7C1 C7C H7C2 107.5 . . ?
C7C C8C H8C1 109.5 . . ?
C7C C8C H8C2 109.5 . . ?
H8C1 C8C H8C2 109.5 . . ?
C7C C8C H8C3 109.5 . . ?
H8C1 C8C H8C3 109.5 . . ?
H8C2 C8C H8C3 109.5 . . ?
C10C C7C1 N3C 117(2) . . ?
C10C C7C1 H7C3 108.0 . . ?
N3C C7C1 H7C3 108.0 . . ?
C10C C7C1 H7C4 108.0 . . ?
N3C C7C1 H7C4 108.0 . . ?
H7C3 C7C1 H7C4 107.2 . . ?
C7C1 C10C H10A 109.5 . . ?
C7C1 C10C H10B 109.5 . . ?
H10A C10C H10B 109.5 . . ?
C7C1 C10C H10C 109.5 . . ?
H10A C10C H10C 109.5 . . ?
H10B C10C H10C 109.5 . . ?
O21 Cl1 O11 109.50(9) . . ?
O21 Cl1 O31 109.49(9) . . ?
O11 Cl1 O31 109.45(9) . . ?
O21 Cl1 O41 109.52(9) . . ?
O11 Cl1 O41 109.45(9) . . ?
O31 Cl1 O41 109.41(9) . . ?
O12 Cl2 O22 114.5(11) . . ?
O12 Cl2 O32 105.7(10) . . ?
O22 Cl2 O32 116.6(11) . . ?
O12 Cl2 O42 113.7(11) . . ?
O22 Cl2 O42 102.2(11) . . ?
O32 Cl2 O42 103.8(10) . . ?
O13 Cl3 O33 105.4(12) . . ?
O13 Cl3 O23 111.2(13) . . ?
O33 Cl3 O23 116.2(14) . . ?
O13 Cl3 O43 111.9(13) . . ?
O33 Cl3 O43 107.6(13) . . ?
O23 Cl3 O43 104.6(12) . . ?
O15 Cl5 O35 107.0(12) . . ?
O15 Cl5 O25 110.8(12) . . ?
O35 Cl5 O25 114.7(13) . . ?
O15 Cl5 O45 112.8(13) . . ?
O35 Cl5 O45 106.9(13) . . ?
O25 Cl5 O45 104.7(12) . . ?
N1 C1 C2 172(2) . . ?
C1 C2 H2D 109.5 . . ?
C1 C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?
C1 C2 H2F 109.5 . . ?
H2D C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?
N2 C3 C4 178(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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
Fe N1A 2.190(3) . ?
Fe N1A 2.190(3) 2_666 ?
Fe N1B 2.191(3) . ?
Fe N1B 2.191(3) 2_666 ?
Fe N1C 2.197(3) 2_666 ?
Fe N1C 2.197(3) . ?
N1A N2A 1.320(5) . ?
N1A C2A 1.350(4) . ?
N2A N3A 1.331(5) . ?
N3A C1A 1.363(6) . ?
N3A C7A 1.452(6) . ?
N3A C5A 1.452(6) . ?
C1A C2A 1.351(6) . ?
C1A C3A 1.506(5) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.545(5) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C4A 1.505(8) 2_665 ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A C6A 1.5100(10) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C7A C8A 1.5098(10) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
N1B N2B 1.302(5) . ?
N1B C2B 1.358(5) . ?
N2B N3B 1.360(5) . ?
N3B C1B 1.327(7) . ?
N3B C6B 1.493(6) . ?
C1B C2B 1.358(6) . ?
C1B C3B 1.524(7) . ?
C2B H2B 0.9500 . ?
C3B C5B 1.388(15) 2_567 ?
C3B C4B 1.5093(10) . ?
C3B H3B1 1.0051 . ?
C3B H3B2 0.9960 . ?
C3B H3B3 0.9745 . ?
C4B C5B 1.526(15) . ?
C4B C5B 2.00(2) 2_567 ?
C4B H3B2 0.5677 . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B H5B1 1.0086 . ?
C5B H5B2 0.9950 . ?
C6B C7B 1.510(4) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
N1C N2C 1.300(4) . ?
N1C C2C 1.345(5) . ?
N2C N3C 1.339(5) . ?
N3C C1C 1.330(6) . ?
N3C C7C1 1.481(11) . ?
N3C C7C 1.481(11) . ?
N3C C5C 1.508(11) . ?
N3C C5C1 1.508(11) . ?
N3C C9C 1.65(3) . ?
C1C C2C 1.367(6) . ?
C1C C3C 1.504(5) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.498(8) . ?
C3C H3C1 0.9900 . ?
C3C H3C2 0.9900 . ?
C4C C4C 1.536(8) 2_756 ?
C4C H4C1 0.9900 . ?
C4C H4C2 0.9900 . ?
C5C C6C 1.545(10) . ?
C5C H5C1 0.9900 . ?
C5C H5C2 0.9900 . ?
C6C H6C1 0.9800 . ?
C6C H6C2 0.9800 . ?
C6C H6C3 0.9800 . ?
C5C1 C9C 1.537(10) . ?
C5C1 H5C3 0.9900 . ?
C5C1 H5C4 0.9900 . ?
C9C H9C1 0.9800 . ?
C9C H9C2 0.9800 . ?
C9C H9C3 0.9800 . ?
C7C C8C 1.525(10) . ?
C7C H7C1 0.9900 . ?
C7C H7C2 0.9900 . ?
C8C H8C1 0.9800 . ?
C8C H8C2 0.9800 . ?
C8C H8C3 0.9800 . ?
C7C1 C10C 1.35(4) . ?
C7C1 H7C3 0.9900 . ?
C7C1 H7C4 0.9900 . ?
C10C H10A 0.9800 . ?
C10C H10B 0.9800 . ?
C10C H10C 0.9800 . ?
Cl1 O21 1.3867(9) . ?
Cl1 O11 1.3872(9) . ?
Cl1 O31 1.3873(9) . ?
Cl1 O41 1.3875(9) . ?
Cl2 O12 1.359(8) . ?
Cl2 O22 1.391(8) . ?
Cl2 O32 1.392(9) . ?
Cl2 O42 1.407(9) . ?
Cl3 O13 1.374(9) . ?
Cl3 O33 1.380(9) . ?
Cl3 O23 1.390(9) . ?
Cl3 O43 1.399(9) . ?
Cl5 O15 1.363(9) . ?
Cl5 O35 1.383(9) . ?
Cl5 O25 1.390(9) . ?
Cl5 O45 1.400(9) . ?
N1 C1 1.152(4) . ?
C1 C2 1.504(4) . ?
C2 H2D 0.9800 . ?
C2 H2E 0.9800 . ?
C2 H2F 0.9800 . ?
N2 C3 1.148(4) . ?
C3 C4 1.502(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 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
C2A N1A N2A N3A 0.2(5) . . . . ?
Fe N1A N2A N3A -165.3(3) . . . . ?
N1A N2A N3A C1A 0.2(5) . . . . ?
N1A N2A N3A C7A -178.8(5) . . . . ?
N1A N2A N3A C5A -178.8(5) . . . . ?
N2A N3A C1A C2A -0.5(5) . . . . ?
C7A N3A C1A C2A 178.4(6) . . . . ?
C5A N3A C1A C2A 178.4(6) . . . . ?
N2A N3A C1A C3A 177.3(4) . . . . ?
C7A N3A C1A C3A -3.8(8) . . . . ?
C5A N3A C1A C3A -3.8(8) . . . . ?
N2A N1A C2A C1A -0.5(4) . . . . ?
Fe N1A C2A C1A 162.8(3) . . . . ?
N3A C1A C2A N1A 0.6(4) . . . . ?
C3A C1A C2A N1A -177.0(4) . . . . ?
C2A C1A C3A C4A 95.9(5) . . . . ?
N3A C1A C3A C4A -81.2(5) . . . . ?
C1A C3A C4A C4A -62.6(6) . . . 2_665 ?
N2A N3A C5A C6A -20.2(12) . . . . ?
C1A N3A C5A C6A 161.0(11) . . . . ?
N2A N3A C7A C8A -71.5(8) . . . . ?
C1A N3A C7A C8A 109.7(7) . . . . ?
C2B N1B N2B N3B -0.1(5) . . . . ?
Fe N1B N2B N3B -172.7(3) . . . . ?
N1B N2B N3B C1B 0.5(6) . . . . ?
N1B N2B N3B C6B 179.6(4) . . . . ?
N2B N3B C1B C2B -0.7(7) . . . . ?
C6B N3B C1B C2B -179.7(5) . . . . ?
N2B N3B C1B C3B 176.3(5) . . . . ?
C6B N3B C1B C3B -2.6(10) . . . . ?
N2B N1B C2B C1B -0.4(6) . . . . ?
Fe N1B C2B C1B 172.0(4) . . . . ?
N3B C1B C2B N1B 0.6(6) . . . . ?
C3B C1B C2B N1B -176.2(6) . . . . ?
N3B C1B C3B C5B -179.4(9) . . . 2_567 ?
C2B C1B C3B C5B -3.1(12) . . . 2_567 ?
N3B C1B C3B C4B 84.4(8) . . . . ?
C2B C1B C3B C4B -99.4(9) . . . . ?
C5B C3B C4B C5B 58.8(11) 2_567 . . . ?
C1B C3B C4B C5B 175.5(8) . . . . ?
C1B C3B C4B C5B 116.6(7) . . . 2_567 ?
C3B C4B C5B C3B -83.9(13) . . . 2_567 ?
C5B C4B C5B C3B -47.0(10) 2_567 . . 2_567 ?
C3B C4B C5B C4B -36.9(7) . . . 2_567 ?
C5B C4B C5B C4B 0.000(1) 2_567 . . 2_567 ?
C1B N3B C6B C7B 106.5(7) . . . . ?
N2B N3B C6B C7B -72.5(7) . . . . ?
C2C N1C N2C N3C -2.5(5) . . . . ?
Fe N1C N2C N3C -173.0(3) . . . . ?
N1C N2C N3C C1C 1.2(5) . . . . ?
N1C N2C N3C C7C1 -175.6(11) . . . . ?
N1C N2C N3C C7C -175.6(11) . . . . ?
N1C N2C N3C C5C 174.0(8) . . . . ?
N1C N2C N3C C5C1 174.0(8) . . . . ?
N1C N2C N3C C9C -122.9(10) . . . . ?
N2C N3C C1C C2C 0.6(6) . . . . ?
C7C1 N3C C1C C2C 177.5(11) . . . . ?
C7C N3C C1C C2C 177.5(11) . . . . ?
C5C N3C C1C C2C -170.3(9) . . . . ?
C5C1 N3C C1C C2C -170.3(9) . . . . ?
C9C N3C C1C C2C 124.8(14) . . . . ?
N2C N3C C1C C3C 177.5(5) . . . . ?
C7C1 N3C C1C C3C -5.6(13) . . . . ?
C7C N3C C1C C3C -5.6(13) . . . . ?
C5C N3C C1C C3C 6.6(12) . . . . ?
C5C1 N3C C1C C3C 6.6(12) . . . . ?
C9C N3C C1C C3C -58.4(15) . . . . ?
N2C N1C C2C C1C 2.9(5) . . . . ?
Fe N1C C2C C1C 172.6(3) . . . . ?
N3C C1C C2C N1C -2.1(5) . . . . ?
C3C C1C C2C N1C -178.7(5) . . . . ?
N3C C1C C3C C4C -170.6(5) . . . . ?
C2C C1C C3C C4C 5.3(9) . . . . ?
C1C C3C C4C C4C 179.5(6) . . . 2_756 ?
C1C N3C C5C C6C -75.8(16) . . . . ?
N2C N3C C5C C6C 113.4(11) . . . . ?
C1C N3C C5C1 C9C -89(2) . . . . ?
N2C N3C C5C1 C9C 101(2) . . . . ?
C1C N3C C9C C5C1 129.8(10) . . . . ?
N2C N3C C9C C5C1 -105.5(11) . . . . ?
C1C N3C C7C C8C -153.3(13) . . . . ?
N2C N3C C7C C8C 23(2) . . . . ?
C1C N3C C7C1 C10C -116(2) . . . . ?
N2C N3C C7C1 C10C 60(3) . . . . ?
C3C C4C C4C C3C 180.000(1) . . 2_756 2_756 ?
C4B C5B C3B C1B -176.7(10) . . 2_567 2_567 ?
C1B C3B C4B C4B 147.0(5) . . . 2_567 ?
C1B C3B C4B C5B 175.5(8) . . . . ?
C3A C4A C4A C3A 180.000(0) . . 2_665 2_665 ?
