#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:13:55 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/84/7128431.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_7128431
loop_
_publ_author_name
'Berdiell, Izar Capel'
'Kulmaczewski, Rafal'
'Shahid, Namrah'
'Cespedes, Oscar'
'Halcrow, Malcolm A.'
_publ_section_title
;
 The number and shape of lattice solvent molecules controls spin-crossover
 in an isomorphous series of crystalline solvate salts.
;
_journal_issue                   53
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6566
_journal_page_last               6569
_journal_paper_doi               10.1039/d1cc02624k
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C26 H24 Fe N12 O2, 2(Cl O4), C3 H5 N'
_chemical_formula_sum            'C29 H29 Cl2 Fe N13 O10'
_chemical_formula_weight         846.40
_chemical_name_systematic
;
Bis-[N-(2,6-di{pyrazol-1-yl}pyrid-4-yl)acetamide]iron(II)
diperchlorate propionitrile solvate
;
_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   geom
_audit_creation_date             2020-07-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_cell_angle_alpha                108.029(3)
_cell_angle_beta                 98.689(2)
_cell_angle_gamma                95.458(2)
_cell_formula_units_Z            4
_cell_length_a                   8.3390(2)
_cell_length_b                   20.3671(5)
_cell_length_c                   22.8144(7)
_cell_measurement_reflns_used    11254
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      73.69
_cell_measurement_theta_min      4.01
_cell_volume                     3600.56(18)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19056
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         73.871
_diffrn_reflns_theta_min         3.576
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.376
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     993
_refine_ls_number_reflns         19056
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0749
_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)+(0.1279P)²+5.4432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1991
_refine_ls_wR_factor_ref         0.2156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14582
_reflns_number_total             19056
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by 179.9209° 
 around [-0.00 0.00 1.00] (reciprocal) or [0.42 0.31 0.85] (direct)
;
_cod_data_source_file            d1cc02624k17.cif
_cod_data_source_block           etcnclmt
_cod_depositor_comments
'Adding full bibliography for 7128414--7128431.cif.'
_cod_database_code               7128431
_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. Twinned data refinement
 Scales: 0.6094(12)
 0.3906(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C66A-C67A = C66B-C67B
 1.51 with sigma of 0.02
 C67A-C68A = C67B-C68B
 1.48 with sigma of 0.02
 C68A-N69A = C68B-N69B
 1.15 with sigma of 0.02
 C66A-C68A = C66B-C68B
 2.44 with sigma of 0.02
 C67A-N69A = C67B-N69B
 2.63 with sigma of 0.02
4. Others
 Fixed Sof: C66A(0.83) H66A(0.83) H66B(0.83) H66C(0.83) C67A(0.83) H67A(0.83)
 H67B(0.83) C68A(0.83) N69A(0.83) C66B(0.17) H66D(0.17) H66E(0.17) H66F(0.17)
 C67B(0.17) H67C(0.17) H67D(0.17) C68B(0.17) N69B(0.17)
5.a Secondary CH2 refined with riding coordinates:
 C63(H63A,H63B), C67A(H67A,H67B), C67B(H67C,H67D)
5.b Me refined with riding coordinates:
 C66A(H66A,H66B,H66C), C66B(H66D,H66E,H66F)
5.c Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C6A(H6A), C10A(H10A), C11A(H11A), C12A(H12A), C15A(H15A),
 C16A(H16A), C17A(H17A), N18A(H18A), C24A(H24A), C26A(H26A), C30A(H30A),
 C31A(H31A), C32A(H32A), C35A(H35A), C36A(H36A), C37A(H37A), N38A(H38A),
 C4B(H4B), C6B(H6B), C10B(H10B), C11B(H11B), C12B(H12B), C15B(H15B), C16B(H16B),
  C17B(H17B), N18B(H18B), C24B(H24B), C26B(H26B), C30B(H30B), C31B(H31B),
 C32B(H32B), C35B(H35B), C36B(H36B), C37B(H37B), N38B(H38B)
5.d Idealised Me refined as rotating group:
 C21A(H21A,H21B,H21C), C41A(H41A,H41B,H41C), C21B(H21D,H21E,H21F), C41B(H41D,
 H41E,H41F), C62(H62A,H62B,H62C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Fe1A Fe -0.01348(10) 0.98194(5) 0.25145(4) 0.0208(2) Uani 1 1 d . . . . .
N2A N -0.0339(6) 0.9491(3) 0.1629(2) 0.0259(10) Uani 1 1 d . . . . .
C3A C 0.0888(7) 0.9649(3) 0.1357(3) 0.0267(12) Uani 1 1 d . . . . .
C4A C 0.0786(8) 0.9468(3) 0.0721(3) 0.0293(13) Uani 1 1 d . . . . .
H4A H 0.168281 0.959255 0.054560 0.035 Uiso 1 1 calc R U . . .
C5A C -0.0702(8) 0.9090(3) 0.0341(3) 0.0286(12) Uani 1 1 d . . . . .
C6A C -0.2042(8) 0.8931(3) 0.0604(3) 0.0300(13) Uani 1 1 d . . . . .
H6A H -0.307119 0.868977 0.035277 0.036 Uiso 1 1 calc R U . . .
C7A C -0.1766(7) 0.9147(3) 0.1249(3) 0.0255(12) Uani 1 1 d . . . . .
N8A N 0.2250(6) 1.0033(3) 0.1818(2) 0.0265(10) Uani 1 1 d . . . . .
N9A N 0.2083(6) 1.0174(3) 0.2437(2) 0.0255(10) Uani 1 1 d . . . . .
C10A C 0.3488(7) 1.0550(4) 0.2779(3) 0.0323(14) Uani 1 1 d . . . . .
H10A H 0.373385 1.071847 0.322522 0.039 Uiso 1 1 calc R U . . .
C11A C 0.4561(8) 1.0665(4) 0.2393(4) 0.0391(16) Uani 1 1 d . . . . .
H11A H 0.563420 1.092553 0.252606 0.047 Uiso 1 1 calc R U . . .
C12A C 0.3770(8) 1.0331(4) 0.1788(3) 0.0352(14) Uani 1 1 d . . . . .
H12A H 0.418799 1.030974 0.141893 0.042 Uiso 1 1 calc R U . . .
N13A N -0.2952(6) 0.9069(3) 0.1614(2) 0.0269(10) Uani 1 1 d . . . . .
N14A N -0.2452(6) 0.9331(3) 0.2262(2) 0.0258(10) Uani 1 1 d . . . . .
C15A C -0.3747(8) 0.9183(3) 0.2493(3) 0.0303(13) Uani 1 1 d . . . . .
H15A H -0.377304 0.929881 0.292796 0.036 Uiso 1 1 calc R U . . .
C16A C -0.5087(8) 0.8829(3) 0.2002(3) 0.0327(14) Uani 1 1 d . . . . .
H16A H -0.615483 0.866520 0.204402 0.039 Uiso 1 1 calc R U . . .
C17A C -0.4546(8) 0.8768(3) 0.1458(3) 0.0328(14) Uani 1 1 d . . . . .
H17A H -0.516841 0.855467 0.104451 0.039 Uiso 1 1 calc R U . . .
N18A N -0.0796(7) 0.8891(3) -0.0304(2) 0.0341(12) Uani 1 1 d . . . . .
H18A H -0.006076 0.911865 -0.043782 0.041 Uiso 1 1 calc R U . . .
C19A C -0.1915(9) 0.8376(4) -0.0755(3) 0.0380(15) Uani 1 1 d . . . . .
O20A O -0.3013(7) 0.8028(3) -0.0635(2) 0.0448(12) Uani 1 1 d . . . . .
C21A C -0.1670(12) 0.8262(4) -0.1423(3) 0.053(2) Uani 1 1 d . . . . .
H21A H -0.265566 0.798139 -0.171746 0.080 Uiso 1 1 calc R U . . .
H21B H -0.072547 0.801730 -0.149539 0.080 Uiso 1 1 calc R U . . .
H21C H -0.147114 0.871512 -0.148649 0.080 Uiso 1 1 calc R U . . .
N22A N 0.0215(6) 1.0245(2) 0.3404(2) 0.0216(9) Uani 1 1 d . . . . .
C23A C 0.0867(7) 0.9924(3) 0.3788(3) 0.0222(11) Uani 1 1 d . . . . .
C24A C 0.1281(7) 1.0223(3) 0.4424(3) 0.0235(11) Uani 1 1 d . . . . .
H24A H 0.173509 0.997504 0.468305 0.028 Uiso 1 1 calc R U . . .
C25A C 0.1006(7) 1.0914(3) 0.4677(3) 0.0261(12) Uani 1 1 d . . . . .
C26A C 0.0389(7) 1.1281(3) 0.4287(3) 0.0270(12) Uani 1 1 d . . . . .
H26A H 0.024748 1.175721 0.444807 0.032 Uiso 1 1 calc R U . . .
C27A C -0.0001(7) 1.0909(3) 0.3654(3) 0.0244(12) Uani 1 1 d . . . . .
N28A N 0.1133(6) 0.9248(3) 0.3439(2) 0.0240(10) Uani 1 1 d . . . . .
N29A N 0.0702(6) 0.9062(3) 0.2796(2) 0.0234(10) Uani 1 1 d . . . . .
C30A C 0.1123(8) 0.8429(3) 0.2578(3) 0.0317(13) Uani 1 1 d . . . . .
H30A H 0.095827 0.815900 0.214622 0.038 Uiso 1 1 calc R U . . .
C31A C 0.1831(9) 0.8217(4) 0.3064(3) 0.0365(15) Uani 1 1 d . . . . .
H31A H 0.222984 0.778690 0.302843 0.044 Uiso 1 1 calc R U . . .
C32A C 0.1844(8) 0.8754(3) 0.3612(3) 0.0329(14) Uani 1 1 d . . . . .
H32A H 0.226961 0.877141 0.402757 0.039 Uiso 1 1 calc R U . . .
N33A N -0.0622(6) 1.1175(3) 0.3177(2) 0.0256(10) Uani 1 1 d . . . . .
N34A N -0.0801(6) 1.0731(3) 0.2568(2) 0.0251(10) Uani 1 1 d . . . . .
C35A C -0.1292(7) 1.1102(3) 0.2208(3) 0.0296(13) Uani 1 1 d . . . . .
H35A H -0.151647 1.093158 0.176244 0.035 Uiso 1 1 calc R U . . .
C36A C -0.1435(8) 1.1776(3) 0.2571(3) 0.0326(13) Uani 1 1 d . . . . .
H36A H -0.176472 1.213944 0.242281 0.039 Uiso 1 1 calc R U . . .
C37A C -0.1004(8) 1.1809(3) 0.3183(3) 0.0316(13) Uani 1 1 d . . . . .
H37A H -0.097755 1.220239 0.354364 0.038 Uiso 1 1 calc R U . . .
N38A N 0.1499(7) 1.1215(3) 0.5330(2) 0.0314(12) Uani 1 1 d . . . . .
H38A H 0.197111 1.095300 0.552606 0.038 Uiso 1 1 calc R U . . .
C39A C 0.1330(8) 1.1876(4) 0.5702(3) 0.0352(14) Uani 1 1 d . . . . .
O40A O 0.0653(8) 1.2273(3) 0.5495(2) 0.0547(15) Uani 1 1 d . . . . .
C41A C 0.2086(9) 1.2044(4) 0.6378(3) 0.0432(17) Uani 1 1 d . . . . .
H41A H 0.154687 1.240193 0.663807 0.065 Uiso 1 1 calc R U . . .
H41B H 0.325801 1.221879 0.644405 0.065 Uiso 1 1 calc R U . . .
H41C H 0.194988 1.162138 0.649624 0.065 Uiso 1 1 calc R U . . .
Fe1B Fe 0.53242(11) 0.52776(5) 0.25026(4) 0.0246(2) Uani 1 1 d . . . . .
N2B N 0.5683(6) 0.5600(3) 0.3497(2) 0.0256(10) Uani 1 1 d . . . . .
C3B C 0.4482(7) 0.5462(3) 0.3787(3) 0.0258(12) Uani 1 1 d . . . . .
C4B C 0.4645(7) 0.5647(3) 0.4429(3) 0.0302(13) Uani 1 1 d . . . . .
H4B H 0.376933 0.553104 0.461886 0.036 Uiso 1 1 calc R U . . .
C5B C 0.6170(7) 0.6017(3) 0.4791(3) 0.0273(12) Uani 1 1 d . . . . .
C6B C 0.7440(7) 0.6165(3) 0.4497(3) 0.0276(12) Uani 1 1 d . . . . .
H6B H 0.847855 0.641383 0.473296 0.033 Uiso 1 1 calc R U . . .
C7B C 0.7126(7) 0.5935(3) 0.3852(3) 0.0266(12) Uani 1 1 d . . . . .
N8B N 0.3029(6) 0.5107(3) 0.3369(2) 0.0292(11) Uani 1 1 d . . . . .
N9B N 0.2976(6) 0.4987(3) 0.2737(2) 0.0301(11) Uani 1 1 d . . . . .
C10B C 0.1483(8) 0.4639(3) 0.2466(3) 0.0354(14) Uani 1 1 d . . . . .
H10B H 0.106921 0.448849 0.202690 0.042 Uiso 1 1 calc R U . . .
C11B C 0.0597(9) 0.4521(4) 0.2903(4) 0.0429(17) Uani 1 1 d . . . . .
H11B H -0.048099 0.427266 0.281980 0.052 Uiso 1 1 calc R U . . .
C12B C 0.1596(8) 0.4838(4) 0.3480(3) 0.0360(15) Uani 1 1 d . . . . .
H12B H 0.133708 0.486346 0.387729 0.043 Uiso 1 1 calc R U . . .
N13B N 0.8296(6) 0.6042(3) 0.3491(2) 0.0252(10) Uani 1 1 d . . . . .
N14B N 0.7800(6) 0.5847(3) 0.2856(2) 0.0290(11) Uani 1 1 d . . . . .
C15B C 0.9122(8) 0.6024(4) 0.2646(3) 0.0350(14) Uani 1 1 d . . . . .
H15B H 0.915295 0.595410 0.221633 0.042 Uiso 1 1 calc R U . . .
C16B C 1.0459(8) 0.6326(3) 0.3139(3) 0.0358(15) Uani 1 1 d . . . . .
H16B H 1.153638 0.649388 0.310963 0.043 Uiso 1 1 calc R U . . .
C17B C 0.9901(8) 0.6329(3) 0.3669(3) 0.0297(13) Uani 1 1 d . . . . .
H17B H 1.051796 0.650029 0.408559 0.036 Uiso 1 1 calc R U . . .
N18B N 0.6305(7) 0.6218(3) 0.5440(2) 0.0337(12) Uani 1 1 d . . . . .
H18B H 0.560045 0.598722 0.558370 0.040 Uiso 1 1 calc R U . . .
C19B C 0.7442(9) 0.6749(4) 0.5883(3) 0.0366(15) Uani 1 1 d . . . . .
O20B O 0.8504(6) 0.7082(3) 0.5742(2) 0.0437(12) Uani 1 1 d . . . . .
C21B C 0.7188(11) 0.6870(5) 0.6546(3) 0.051(2) Uani 1 1 d . . . . .
H21D H 0.817252 0.715153 0.684117 0.077 Uiso 1 1 calc R U . . .
H21E H 0.698069 0.641999 0.661426 0.077 Uiso 1 1 calc R U . . .
H21F H 0.624521 0.711770 0.661442 0.077 Uiso 1 1 calc R U . . .
N22B N 0.4609(6) 0.4731(3) 0.1534(2) 0.0235(10) Uani 1 1 d . . . . .
C23B C 0.4048(7) 0.5046(3) 0.1134(3) 0.0222(11) Uani 1 1 d . . . . .
C24B C 0.3596(7) 0.4725(3) 0.0494(3) 0.0263(12) Uani 1 1 d . . . . .
H24B H 0.320752 0.497402 0.022528 0.032 Uiso 1 1 calc R U . . .
C25B C 0.3732(7) 0.4018(3) 0.0258(3) 0.0257(12) Uani 1 1 d . . . . .
C26B C 0.4319(7) 0.3664(3) 0.0673(3) 0.0279(12) Uani 1 1 d . . . . .
H26B H 0.440675 0.318058 0.052501 0.033 Uiso 1 1 calc R U . . .
C27B C 0.4753(7) 0.4049(3) 0.1295(3) 0.0243(11) Uani 1 1 d . . . . .
N28B N 0.3943(6) 0.5752(3) 0.1437(2) 0.0254(10) Uani 1 1 d . . . . .
N29B N 0.4466(6) 0.6024(3) 0.2070(2) 0.0292(11) Uani 1 1 d . . . . .
C30B C 0.4136(9) 0.6672(3) 0.2221(3) 0.0370(15) Uani 1 1 d . . . . .
H30B H 0.438500 0.699588 0.263591 0.044 Uiso 1 1 calc R U . . .
C31B C 0.3380(9) 0.6822(4) 0.1700(3) 0.0424(17) Uani 1 1 d . . . . .
H31B H 0.302742 0.724918 0.169080 0.051 Uiso 1 1 calc R U . . .
C32B C 0.3257(8) 0.6220(3) 0.1204(3) 0.0326(14) Uani 1 1 d . . . . .
H32B H 0.278204 0.614370 0.077839 0.039 Uiso 1 1 calc R U . . .
N33B N 0.5333(6) 0.3775(3) 0.1769(2) 0.0255(10) Uani 1 1 d . . . . .
N34B N 0.5769(6) 0.4228(3) 0.2376(2) 0.0256(10) Uani 1 1 d . . . . .
C35B C 0.6147(8) 0.3826(4) 0.2719(3) 0.0314(13) Uani 1 1 d . . . . .
H35B H 0.649357 0.399149 0.316230 0.038 Uiso 1 1 calc R U . . .
C36B C 0.5968(9) 0.3123(4) 0.2343(3) 0.0415(16) Uani 1 1 d . . . . .
H36B H 0.616058 0.273795 0.248044 0.050 Uiso 1 1 calc R U . . .
C37B C 0.5461(9) 0.3104(4) 0.1740(3) 0.0384(15) Uani 1 1 d . . . . .
H37B H 0.524201 0.270288 0.137301 0.046 Uiso 1 1 calc R U . . .
N38B N 0.3223(7) 0.3695(3) -0.0385(2) 0.0329(12) Uani 1 1 d . . . . .
H38B H 0.276219 0.394909 -0.059234 0.039 Uiso 1 1 calc R U . . .
C39B C 0.3350(9) 0.3022(4) -0.0737(3) 0.0356(14) Uani 1 1 d . . . . .
O40B O 0.4030(8) 0.2626(3) -0.0521(2) 0.0493(14) Uani 1 1 d . . . . .
C41B C 0.2523(10) 0.2821(4) -0.1419(3) 0.0440(18) Uani 1 1 d . . . . .
H41D H 0.306209 0.246242 -0.167794 0.066 Uiso 1 1 calc R U . . .
H41E H 0.260812 0.323360 -0.155432 0.066 Uiso 1 1 calc R U . . .
H41F H 0.136395 0.263799 -0.146678 0.066 Uiso 1 1 calc R U . . .
Cl42 Cl 0.3534(2) 0.89685(9) -0.05994(7) 0.0367(3) Uani 1 1 d . . . . .
O43 O 0.3005(10) 0.8309(3) -0.1089(3) 0.075(2) Uani 1 1 d . . . . .
O44 O 0.5028(8) 0.9312(4) -0.0676(3) 0.0701(19) Uani 1 1 d . . . . .
O45 O 0.3768(6) 0.8864(3) -0.0001(2) 0.0423(12) Uani 1 1 d . . . . .
O46 O 0.2257(6) 0.9402(3) -0.0627(2) 0.0407(11) Uani 1 1 d . . . . .
Cl47 Cl 0.37142(18) 0.96846(9) 0.58055(7) 0.0324(3) Uani 1 1 d . . . . .
O48 O 0.5419(7) 0.9903(4) 0.5898(4) 0.081(2) Uani 1 1 d . . . . .
O49 O 0.2838(8) 1.0271(3) 0.5947(2) 0.0563(16) Uani 1 1 d . . . . .
O50 O 0.3434(6) 0.9300(3) 0.6217(2) 0.0489(14) Uani 1 1 d . . . . .
O51 O 0.3076(9) 0.9261(3) 0.5167(2) 0.0634(18) Uani 1 1 d . . . . .
Cl52 Cl 0.19282(19) 0.61182(9) 0.56822(7) 0.0347(3) Uani 1 1 d . . . . .
O53 O 0.3171(6) 0.5669(3) 0.5703(2) 0.0380(10) Uani 1 1 d . . . . .
O54 O 0.2652(9) 0.6819(3) 0.6064(3) 0.0646(18) Uani 1 1 d . . . . .
O55 O 0.0599(8) 0.5893(4) 0.5921(4) 0.073(2) Uani 1 1 d . . . . .
O56 O 0.1436(6) 0.6101(3) 0.5053(2) 0.0467(13) Uani 1 1 d . . . . .
Cl57 Cl 0.1306(2) 0.51817(9) -0.09717(7) 0.0354(3) Uani 1 1 d . . . . .
O58 O 0.1706(7) 0.5541(3) -0.1388(3) 0.0561(16) Uani 1 1 d . . . . .
O59 O 0.2141(8) 0.4573(3) -0.1084(3) 0.0599(17) Uani 1 1 d . . . . .
O60 O 0.1896(10) 0.5608(3) -0.0335(3) 0.073(2) Uani 1 1 d . . . . .
O61 O -0.0407(7) 0.4984(5) -0.1099(4) 0.082(2) Uani 1 1 d . . . . .
C62 C 0.5262(13) 0.7959(5) 0.5429(5) 0.076(3) Uani 1 1 d . . . . .
H62A H 0.607441 0.763856 0.536777 0.114 Uiso 1 1 calc R U . . .
H62B H 0.508878 0.808266 0.586332 0.114 Uiso 1 1 calc R U . . .
H62C H 0.566269 0.838307 0.534558 0.114 Uiso 1 1 calc R U . . .
C63 C 0.3711(11) 0.7620(5) 0.4999(5) 0.062(2) Uani 1 1 d . . . . .
H63A H 0.288373 0.794030 0.505958 0.075 Uiso 1 1 calc R U . . .
H63B H 0.329323 0.719396 0.508405 0.075 Uiso 1 1 calc R U . . .
C64 C 0.3996(12) 0.7431(5) 0.4336(4) 0.057(2) Uani 1 1 d . . . . .
N65 N 0.4184(10) 0.7265(5) 0.3833(4) 0.068(2) Uani 1 1 d . . . . .
C66A C 0.0036(15) 0.6944(7) -0.0576(6) 0.074(3) Uiso 0.83 1 d D . P A 1
H66A H 0.019788 0.673345 -0.100735 0.111 Uiso 0.83 1 calc R U P A 1
H66B H -0.046586 0.658089 -0.043260 0.111 Uiso 0.83 1 calc R U P A 1
H66C H -0.068542 0.729858 -0.056262 0.111 Uiso 0.83 1 calc R U P A 1
C67A C 0.1692(12) 0.7284(5) -0.0148(4) 0.053(2) Uiso 0.83 1 d D . P A 1
H67A H 0.242650 0.692612 -0.016707 0.063 Uiso 0.83 1 calc R U P A 1
H67B H 0.220672 0.764453 -0.029722 0.063 Uiso 0.83 1 calc R U P A 1
C68A C 0.1505(14) 0.7604(5) 0.0502(4) 0.045(2) Uiso 0.83 1 d D . P A 1
N69A N 0.1206(17) 0.7838(6) 0.1003(5) 0.058(3) Uiso 0.83 1 d D . P A 1
C66B C 0.096(6) 0.716(2) -0.0600(15) 0.044(10) Uiso 0.17 1 d D . P B 2
H66D H 0.045432 0.681570 -0.101109 0.067 Uiso 0.17 1 calc R U P B 2
H66E H 0.088455 0.763000 -0.061242 0.067 Uiso 0.17 1 calc R U P B 2
H66F H 0.211104 0.710494 -0.049648 0.067 Uiso 0.17 1 calc R U P B 2
C67B C 0.007(5) 0.703(2) -0.0110(15) 0.042(9) Uiso 0.17 1 d D . P B 2
H67C H -0.110378 0.707961 -0.021789 0.050 Uiso 0.17 1 calc R U P B 2
H67D H 0.012432 0.655385 -0.010179 0.050 Uiso 0.17 1 calc R U P B 2
C68B C 0.080(6) 0.754(2) 0.0520(13) 0.043(10) Uiso 0.17 1 d D . P B 2
N69B N 0.164(8) 0.789(3) 0.099(2) 0.07(2) Uiso 0.17 1 d D . P B 2
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'
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'
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'
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
N2A Fe1A N9A 79.8(2) . . ?
N2A Fe1A N14A 79.8(2) . . ?
N2A Fe1A N22A 173.4(2) . . ?
N2A Fe1A N29A 104.9(2) . . ?
N2A Fe1A N34A 95.9(2) . . ?
N9A Fe1A N14A 159.6(2) . . ?
N9A Fe1A N29A 91.5(2) . . ?
N22A Fe1A N9A 95.1(2) . . ?
N22A Fe1A N14A 105.3(2) . . ?
N22A Fe1A N29A 79.19(19) . . ?
N22A Fe1A N34A 79.9(2) . . ?
N29A Fe1A N14A 93.3(2) . . ?
N34A Fe1A N9A 89.6(2) . . ?
N34A Fe1A N14A 92.9(2) . . ?
N34A Fe1A N29A 159.1(2) . . ?
C3A N2A Fe1A 121.0(4) . . ?
C3A N2A C7A 117.3(5) . . ?
C7A N2A Fe1A 121.4(4) . . ?
N2A C3A C4A 124.0(6) . . ?
N2A C3A N8A 109.9(5) . . ?
C4A C3A N8A 126.1(6) . . ?
C3A C4A H4A 121.5 . . ?
C3A C4A C5A 117.0(6) . . ?
C5A C4A H4A 121.5 . . ?
C4A C5A C6A 121.2(5) . . ?
N18A C5A C4A 117.1(6) . . ?
N18A C5A C6A 121.6(6) . . ?
C5A C6A H6A 122.3 . . ?
C7A C6A C5A 115.5(6) . . ?
C7A C6A H6A 122.3 . . ?
N2A C7A C6A 124.9(6) . . ?
N2A C7A N13A 109.7(5) . . ?
C6A C7A N13A 125.3(6) . . ?
N9A N8A C3A 116.8(5) . . ?
C12A N8A C3A 132.9(5) . . ?
C12A N8A N9A 110.2(5) . . ?
N8A N9A Fe1A 112.4(4) . . ?
C10A N9A Fe1A 141.6(4) . . ?
C10A N9A N8A 105.8(5) . . ?
N9A C10A H10A 124.7 . . ?
N9A C10A C11A 110.6(6) . . ?
C11A C10A H10A 124.7 . . ?
C10A C11A H11A 126.6 . . ?
C12A C11A C10A 106.8(6) . . ?
C12A C11A H11A 126.6 . . ?
N8A C12A H12A 126.7 . . ?
C11A C12A N8A 106.6(6) . . ?
C11A C12A H12A 126.7 . . ?
N14A N13A C7A 117.1(5) . . ?
C17A N13A C7A 132.4(5) . . ?
C17A N13A N14A 110.5(5) . . ?
N13A N14A Fe1A 111.8(4) . . ?
C15A N14A Fe1A 142.5(4) . . ?
C15A N14A N13A 105.6(5) . . ?
N14A C15A H15A 124.9 . . ?
N14A C15A C16A 110.3(6) . . ?
C16A C15A H15A 124.9 . . ?
C15A C16A H16A 126.8 . . ?
C17A C16A C15A 106.4(6) . . ?
C17A C16A H16A 126.8 . . ?
N13A C17A C16A 107.2(6) . . ?
N13A C17A H17A 126.4 . . ?
C16A C17A H17A 126.4 . . ?
C5A N18A H18A 116.6 . . ?
C19A N18A C5A 126.9(6) . . ?
C19A N18A H18A 116.6 . . ?
N18A C19A C21A 114.6(7) . . ?
O20A C19A N18A 123.3(6) . . ?
O20A C19A C21A 122.0(7) . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C23A N22A Fe1A 121.2(4) . . ?
C23A N22A C27A 118.1(5) . . ?
C27A N22A Fe1A 120.2(4) . . ?
N22A C23A C24A 124.1(5) . . ?
N22A C23A N28A 110.3(5) . . ?
C24A C23A N28A 125.6(5) . . ?
C23A C24A H24A 121.6 . . ?
C23A C24A C25A 116.9(5) . . ?
C25A C24A H24A 121.6 . . ?
C26A C25A C24A 120.9(5) . . ?
N38A C25A C24A 115.4(6) . . ?
N38A C25A C26A 123.5(6) . . ?
C25A C26A H26A 122.1 . . ?
C27A C26A C25A 115.8(6) . . ?
C27A C26A H26A 122.1 . . ?
N22A C27A C26A 124.2(6) . . ?
N22A C27A N33A 110.3(5) . . ?
C26A C27A N33A 125.4(5) . . ?
N29A N28A C23A 116.0(5) . . ?
C32A N28A C23A 132.1(5) . . ?
C32A N28A N29A 111.6(5) . . ?
N28A N29A Fe1A 113.1(3) . . ?
C30A N29A Fe1A 142.0(4) . . ?
C30A N29A N28A 104.7(5) . . ?
N29A C30A H30A 124.5 . . ?
N29A C30A C31A 111.1(6) . . ?
C31A C30A H30A 124.5 . . ?
C30A C31A H31A 126.9 . . ?
C32A C31A C30A 106.3(6) . . ?
C32A C31A H31A 126.9 . . ?
N28A C32A C31A 106.3(6) . . ?
N28A C32A H32A 126.9 . . ?
C31A C32A H32A 126.9 . . ?
N34A N33A C27A 116.2(5) . . ?
C37A N33A C27A 133.3(5) . . ?
C37A N33A N34A 110.4(5) . . ?
N33A N34A Fe1A 113.2(4) . . ?
C35A N34A Fe1A 141.2(4) . . ?
C35A N34A N33A 105.4(5) . . ?
N34A C35A H35A 124.5 . . ?
N34A C35A C36A 111.0(6) . . ?
C36A C35A H35A 124.5 . . ?
C35A C36A H36A 126.9 . . ?
C37A C36A C35A 106.1(6) . . ?
C37A C36A H36A 126.9 . . ?
N33A C37A C36A 107.0(6) . . ?
N33A C37A H37A 126.5 . . ?
C36A C37A H37A 126.5 . . ?
C25A N38A H38A 116.2 . . ?
C39A N38A C25A 127.5(6) . . ?
C39A N38A H38A 116.2 . . ?
N38A C39A C41A 113.4(6) . . ?
O40A C39A N38A 122.7(6) . . ?
O40A C39A C41A 123.9(6) . . ?
C39A C41A H41A 109.5 . . ?
C39A C41A H41B 109.5 . . ?
C39A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
N2B Fe1B N9B 73.31(19) . . ?
N2B Fe1B N14B 73.30(19) . . ?
N2B Fe1B N29B 116.15(19) . . ?
N2B Fe1B N34B 95.86(19) . . ?
N14B Fe1B N9B 146.17(19) . . ?
N14B Fe1B N29B 94.4(2) . . ?
N22B Fe1B N2B 165.2(2) . . ?
N22B Fe1B N9B 95.25(19) . . ?
N22B Fe1B N14B 118.58(19) . . ?
N22B Fe1B N29B 73.53(19) . . ?
N22B Fe1B N34B 73.88(19) . . ?
N29B Fe1B N9B 95.4(2) . . ?
N34B Fe1B N9B 87.63(19) . . ?
N34B Fe1B N14B 100.97(19) . . ?
N34B Fe1B N29B 147.40(19) . . ?
C3B N2B Fe1B 121.1(4) . . ?
C7B N2B Fe1B 121.1(4) . . ?
C7B N2B C3B 117.8(5) . . ?
N2B C3B C4B 123.9(5) . . ?
N2B C3B N8B 112.9(5) . . ?
C4B C3B N8B 123.2(5) . . ?
C3B C4B H4B 121.6 . . ?
C3B C4B C5B 116.8(5) . . ?
C5B C4B H4B 121.6 . . ?
C6B C5B C4B 120.2(5) . . ?
C6B C5B N18B 123.6(5) . . ?
N18B C5B C4B 116.3(5) . . ?
C5B C6B H6B 121.5 . . ?
C7B C6B C5B 117.0(5) . . ?
C7B C6B H6B 121.5 . . ?
N2B C7B C6B 124.2(6) . . ?
N2B C7B N13B 112.3(5) . . ?
C6B C7B N13B 123.4(5) . . ?
N9B N8B C3B 118.1(5) . . ?
C12B N8B C3B 130.2(6) . . ?
C12B N8B N9B 111.7(5) . . ?
N8B N9B Fe1B 114.2(4) . . ?
C10B N9B Fe1B 140.9(5) . . ?
C10B N9B N8B 104.2(5) . . ?
N9B C10B H10B 124.1 . . ?
N9B C10B C11B 111.8(6) . . ?
C11B C10B H10B 124.1 . . ?
C10B C11B H11B 127.0 . . ?
C12B C11B C10B 106.0(6) . . ?
C12B C11B H11B 127.0 . . ?
N8B C12B C11B 106.2(6) . . ?
N8B C12B H12B 126.9 . . ?
C11B C12B H12B 126.9 . . ?
N14B N13B C7B 118.2(5) . . ?
C17B N13B C7B 130.6(5) . . ?
C17B N13B N14B 111.3(5) . . ?
N13B N14B Fe1B 114.7(4) . . ?
C15B N14B Fe1B 140.0(4) . . ?
C15B N14B N13B 104.9(5) . . ?
N14B C15B H15B 124.5 . . ?
N14B C15B C16B 111.1(6) . . ?
C16B C15B H15B 124.5 . . ?
C15B C16B H16B 127.1 . . ?
C17B C16B C15B 105.8(6) . . ?
C17B C16B H16B 127.1 . . ?
N13B C17B C16B 107.0(6) . . ?
N13B C17B H17B 126.5 . . ?
C16B C17B H17B 126.5 . . ?
C5B N18B H18B 116.8 . . ?
C19B N18B C5B 126.3(6) . . ?
C19B N18B H18B 116.8 . . ?
N18B C19B C21B 113.3(6) . . ?
O20B C19B N18B 122.6(6) . . ?
O20B C19B C21B 124.1(7) . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C23B N22B Fe1B 121.4(4) . . ?
C23B N22B C27B 117.4(5) . . ?
C27B N22B Fe1B 121.1(4) . . ?
N22B C23B C24B 124.5(5) . . ?
N22B C23B N28B 112.3(5) . . ?
C24B C23B N28B 123.2(5) . . ?
C23B C24B H24B 121.4 . . ?
C23B C24B C25B 117.1(5) . . ?
C25B C24B H24B 121.4 . . ?
C24B C25B C26B 119.9(5) . . ?
N38B C25B C24B 116.6(5) . . ?
N38B C25B C26B 123.5(6) . . ?
C25B C26B H26B 121.6 . . ?
C27B C26B C25B 116.8(6) . . ?
C27B C26B H26B 121.6 . . ?
N22B C27B C26B 124.2(5) . . ?
N22B C27B N33B 111.8(5) . . ?
C26B C27B N33B 124.0(6) . . ?
N29B N28B C23B 118.5(5) . . ?
C32B N28B C23B 129.8(5) . . ?
C32B N28B N29B 111.4(5) . . ?
N28B N29B Fe1B 114.1(4) . . ?
C30B N29B Fe1B 140.8(5) . . ?
C30B N29B N28B 104.7(5) . . ?
N29B C30B H30B 124.0 . . ?
N29B C30B C31B 112.0(6) . . ?
C31B C30B H30B 124.0 . . ?
C30B C31B H31B 127.5 . . ?
C32B C31B C30B 105.0(6) . . ?
C32B C31B H31B 127.5 . . ?
N28B C32B C31B 106.8(6) . . ?
N28B C32B H32B 126.6 . . ?
C31B C32B H32B 126.6 . . ?
N34B N33B C27B 117.8(5) . . ?
C37B N33B C27B 130.4(5) . . ?
C37B N33B N34B 111.7(5) . . ?
N33B N34B Fe1B 115.3(4) . . ?
C35B N34B Fe1B 139.2(4) . . ?
C35B N34B N33B 104.6(5) . . ?
N34B C35B H35B 124.4 . . ?
N34B C35B C36B 111.2(6) . . ?
C36B C35B H35B 124.4 . . ?
C35B C36B H36B 126.8 . . ?
C37B C36B C35B 106.3(6) . . ?
C37B C36B H36B 126.8 . . ?
N33B C37B C36B 106.1(6) . . ?
N33B C37B H37B 126.9 . . ?
C36B C37B H37B 126.9 . . ?
C25B N38B H38B 116.1 . . ?
C39B N38B C25B 127.8(6) . . ?
C39B N38B H38B 116.1 . . ?
N38B C39B C41B 113.5(6) . . ?
O40B C39B N38B 123.4(6) . . ?
O40B C39B C41B 123.1(6) . . ?
C39B C41B H41D 109.5 . . ?
C39B C41B H41E 109.5 . . ?
C39B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
O43 Cl42 O45 109.7(4) . . ?
O43 Cl42 O46 108.1(4) . . ?
O44 Cl42 O43 111.0(5) . . ?
O44 Cl42 O45 109.7(4) . . ?
O44 Cl42 O46 109.3(4) . . ?
O45 Cl42 O46 109.0(3) . . ?
O48 Cl47 O49 111.4(5) . . ?
O48 Cl47 O50 108.5(4) . . ?
O48 Cl47 O51 110.9(5) . . ?
O50 Cl47 O49 108.2(4) . . ?
O50 Cl47 O51 110.2(4) . . ?
O51 Cl47 O49 107.6(4) . . ?
O54 Cl52 O53 107.9(3) . . ?
O55 Cl52 O53 109.2(4) . . ?
O55 Cl52 O54 110.1(5) . . ?
O55 Cl52 O56 111.7(4) . . ?
O56 Cl52 O53 109.0(3) . . ?
O56 Cl52 O54 108.9(4) . . ?
O58 Cl57 O59 107.9(4) . . ?
O60 Cl57 O58 110.7(4) . . ?
O60 Cl57 O59 107.2(4) . . ?
O61 Cl57 O58 108.2(4) . . ?
O61 Cl57 O59 111.0(5) . . ?
O61 Cl57 O60 111.8(5) . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
C62 C63 H63A 109.9 . . ?
C62 C63 H63B 109.9 . . ?
C62 C63 C64 108.9(9) . . ?
H63A C63 H63B 108.3 . . ?
C64 C63 H63A 109.9 . . ?
C64 C63 H63B 109.9 . . ?
N65 C64 C63 177.5(11) . . ?
H66A C66A H66B 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
C67A C66A H66A 109.5 . . ?
C67A C66A H66B 109.5 . . ?
C67A C66A H66C 109.5 . . ?
C66A C67A H67A 109.4 . . ?
C66A C67A H67B 109.4 . . ?
H67A C67A H67B 108.0 . . ?
C68A C67A C66A 111.2(9) . . ?
C68A C67A H67A 109.4 . . ?
C68A C67A H67B 109.4 . . ?
N69A C68A C67A 173.9(13) . . ?
H66D C66B H66E 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
C67B C66B H66D 109.5 . . ?
C67B C66B H66E 109.5 . . ?
C67B C66B H66F 109.5 . . ?
C66B C67B H67C 109.5 . . ?
C66B C67B H67D 109.5 . . ?
H67C C67B H67D 108.1 . . ?
C68B C67B C66B 111(2) . . ?
C68B C67B H67C 109.5 . . ?
C68B C67B H67D 109.5 . . ?
N69B C68B C67B 167(6) . . ?
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
Fe1A N2A 1.896(5) . ?
Fe1A N9A 1.974(5) . ?
Fe1A N14A 2.000(5) . ?
Fe1A N22A 1.907(5) . ?
Fe1A N29A 1.990(5) . ?
Fe1A N34A 1.962(5) . ?
N2A C3A 1.337(8) . ?
N2A C7A 1.347(8) . ?
C3A C4A 1.368(8) . ?
C3A N8A 1.403(8) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.401(9) . ?
C5A C6A 1.403(9) . ?
C5A N18A 1.388(8) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.376(8) . ?
C7A N13A 1.413(8) . ?
N8A N9A 1.383(7) . ?
N8A C12A 1.373(8) . ?
N9A C10A 1.324(8) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.400(9) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.363(10) . ?
C12A H12A 0.9500 . ?
N13A N14A 1.388(7) . ?
N13A C17A 1.355(8) . ?
N14A C15A 1.320(8) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.411(9) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.359(10) . ?
C17A H17A 0.9500 . ?
N18A H18A 0.8800 . ?
N18A C19A 1.374(9) . ?
C19A O20A 1.219(9) . ?
C19A C21A 1.516(9) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
N22A C23A 1.330(8) . ?
N22A C27A 1.336(8) . ?
C23A C24A 1.361(8) . ?
C23A N28A 1.419(7) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.402(8) . ?
C25A C26A 1.402(9) . ?
C25A N38A 1.401(7) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.378(8) . ?
C27A N33A 1.411(8) . ?
N28A N29A 1.376(6) . ?
N28A C32A 1.343(8) . ?
N29A C30A 1.333(8) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.383(10) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.381(9) . ?
C32A H32A 0.9500 . ?
N33A N34A 1.379(7) . ?
N33A C37A 1.358(8) . ?
N34A C35A 1.324(8) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.393(9) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.366(9) . ?
C37A H37A 0.9500 . ?
N38A H38A 0.8800 . ?
N38A C39A 1.386(8) . ?
C39A O40A 1.198(9) . ?
C39A C41A 1.495(9) . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
Fe1B N2B 2.121(5) . ?
Fe1B N9B 2.183(5) . ?
Fe1B N14B 2.173(5) . ?
Fe1B N22B 2.106(5) . ?
Fe1B N29B 2.173(5) . ?
Fe1B N34B 2.143(5) . ?
N2B C3B 1.335(8) . ?
N2B C7B 1.333(8) . ?
C3B C4B 1.376(8) . ?
C3B N8B 1.399(8) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.408(9) . ?
C5B C6B 1.393(9) . ?
C5B N18B 1.393(8) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.374(8) . ?
C7B N13B 1.412(8) . ?
N8B N9B 1.379(7) . ?
N8B C12B 1.359(8) . ?
N9B C10B 1.327(8) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.391(10) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.372(10) . ?
C12B H12B 0.9500 . ?
N13B N14B 1.363(7) . ?
N13B C17B 1.356(8) . ?
N14B C15B 1.329(8) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.396(10) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.358(9) . ?
C17B H17B 0.9500 . ?
N18B H18B 0.8800 . ?
N18B C19B 1.388(9) . ?
C19B O20B 1.207(9) . ?
C19B C21B 1.507(9) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
N22B C23B 1.324(7) . ?
N22B C27B 1.349(8) . ?
C23B C24B 1.377(8) . ?
C23B N28B 1.409(7) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.394(9) . ?
C25B C26B 1.417(9) . ?
C25B N38B 1.387(7) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.365(8) . ?
C27B N33B 1.410(7) . ?
N28B N29B 1.360(7) . ?
N28B C32B 1.357(8) . ?
N29B C30B 1.323(8) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.392(10) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.371(9) . ?
C32B H32B 0.9500 . ?
N33B N34B 1.375(7) . ?
N33B C37B 1.363(8) . ?
N34B C35B 1.325(8) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.402(10) . ?
C36B H36B 0.9500 . ?
C36B C37B 1.363(10) . ?
C37B H37B 0.9500 . ?
N38B H38B 0.8800 . ?
N38B C39B 1.381(8) . ?
C39B O40B 1.212(9) . ?
C39B C41B 1.513(9) . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
Cl42 O43 1.434(6) . ?
Cl42 O44 1.431(6) . ?
Cl42 O45 1.434(5) . ?
Cl42 O46 1.452(5) . ?
Cl47 O48 1.412(6) . ?
Cl47 O49 1.436(5) . ?
Cl47 O50 1.427(5) . ?
Cl47 O51 1.433(5) . ?
Cl52 O53 1.451(5) . ?
Cl52 O54 1.437(6) . ?
Cl52 O55 1.406(6) . ?
Cl52 O56 1.422(5) . ?
Cl57 O58 1.424(6) . ?
Cl57 O59 1.453(6) . ?
Cl57 O60 1.424(6) . ?
Cl57 O61 1.407(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 C63 1.463(13) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.503(14) . ?
C64 N65 1.130(12) . ?
C66A H66A 0.9800 . ?
C66A H66B 0.9800 . ?
C66A H66C 0.9800 . ?
C66A C67A 1.527(13) . ?
C67A H67A 0.9900 . ?
C67A H67B 0.9900 . ?
C67A C68A 1.462(11) . ?
C68A N69A 1.170(11) . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?
C66B C67B 1.50(2) . ?
C67B H67C 0.9900 . ?
C67B H67D 0.9900 . ?
C67B C68B 1.486(19) . ?
C68B N69B 1.16(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N18A H18A O46 0.88 2.11 2.941(8) 157.2 . yes
N38A H38A O49 0.88 2.05 2.923(8) 173.8 . yes
N18B H18B O53 0.88 2.15 2.963(7) 153.1 . yes
N38B H38B O59 0.88 1.99 2.863(8) 169.3 . yes
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
Fe1A N2A C3A C4A -175.6(5) . . . . ?
Fe1A N2A C3A N8A 3.2(7) . . . . ?
Fe1A N2A C7A C6A 175.7(5) . . . . ?
Fe1A N2A C7A N13A -1.7(7) . . . . ?
Fe1A N9A C10A C11A -173.4(5) . . . . ?
Fe1A N14A C15A C16A 176.3(5) . . . . ?
Fe1A N22A C23A C24A 174.0(4) . . . . ?
Fe1A N22A C23A N28A -3.4(6) . . . . ?
Fe1A N22A C27A C26A -172.8(5) . . . . ?
Fe1A N22A C27A N33A 5.1(6) . . . . ?
Fe1A N29A C30A C31A 172.5(5) . . . . ?
Fe1A N34A C35A C36A -174.5(5) . . . . ?
N2A C3A C4A C5A -0.4(9) . . . . ?
N2A C3A N8A N9A -0.3(7) . . . . ?
N2A C3A N8A C12A -178.0(6) . . . . ?
N2A C7A N13A N14A -1.5(7) . . . . ?
N2A C7A N13A C17A 179.8(6) . . . . ?
C3A N2A C7A C6A 1.7(9) . . . . ?
C3A N2A C7A N13A -175.7(5) . . . . ?
C3A C4A C5A C6A 2.5(9) . . . . ?
C3A C4A C5A N18A -178.5(6) . . . . ?
C3A N8A N9A Fe1A -2.4(6) . . . . ?
C3A N8A N9A C10A -178.5(5) . . . . ?
C3A N8A C12A C11A 177.5(6) . . . . ?
C4A C3A N8A N9A 178.5(6) . . . . ?
C4A C3A N8A C12A 0.8(11) . . . . ?
C4A C5A C6A C7A -2.3(9) . . . . ?
C4A C5A N18A C19A 161.2(7) . . . . ?
C5A C6A C7A N2A 0.2(9) . . . . ?
C5A C6A C7A N13A 177.2(6) . . . . ?
C5A N18A C19A O20A 1.2(12) . . . . ?
C5A N18A C19A C21A -178.0(7) . . . . ?
C6A C5A N18A C19A -19.7(10) . . . . ?
C6A C7A N13A N14A -178.9(6) . . . . ?
C6A C7A N13A C17A 2.4(11) . . . . ?
C7A N2A C3A C4A -1.6(9) . . . . ?
C7A N2A C3A N8A 177.3(5) . . . . ?
C7A N13A N14A Fe1A 3.7(6) . . . . ?
C7A N13A N14A C15A -178.7(5) . . . . ?
C7A N13A C17A C16A 178.4(6) . . . . ?
N8A C3A C4A C5A -179.1(6) . . . . ?
N8A N9A C10A C11A 0.8(7) . . . . ?
N9A Fe1A N2A C3A -3.7(5) . . . . ?
N9A Fe1A N2A C7A -177.5(5) . . . . ?
N9A N8A C12A C11A -0.3(7) . . . . ?
N9A C10A C11A C12A -1.0(8) . . . . ?
C10A C11A C12A N8A 0.8(8) . . . . ?
C12A N8A N9A Fe1A 175.8(4) . . . . ?
C12A N8A N9A C10A -0.4(7) . . . . ?
N13A N14A C15A C16A -0.1(7) . . . . ?
N14A Fe1A N2A C3A 176.8(5) . . . . ?
N14A Fe1A N2A C7A 3.0(5) . . . . ?
N14A N13A C17A C16A -0.4(7) . . . . ?
N14A C15A C16A C17A -0.1(8) . . . . ?
C15A C16A C17A N13A 0.3(8) . . . . ?
C17A N13A N14A Fe1A -177.3(4) . . . . ?
C17A N13A N14A C15A 0.3(7) . . . . ?
N18A C5A C6A C7A 178.7(6) . . . . ?
N22A C23A C24A C25A -0.7(9) . . . . ?
N22A C23A N28A N29A 0.8(7) . . . . ?
N22A C23A N28A C32A 175.3(6) . . . . ?
N22A C27A N33A N34A -3.2(7) . . . . ?
N22A C27A N33A C37A -178.2(6) . . . . ?
C23A N22A C27A C26A -1.0(9) . . . . ?
C23A N22A C27A N33A 176.9(5) . . . . ?
C23A C24A C25A C26A -2.2(9) . . . . ?
C23A C24A C25A N38A -177.8(5) . . . . ?
C23A N28A N29A Fe1A 1.9(6) . . . . ?
C23A N28A N29A C30A 177.6(5) . . . . ?
C23A N28A C32A C31A -176.7(6) . . . . ?
C24A C23A N28A N29A -176.5(5) . . . . ?
C24A C23A N28A C32A -1.9(10) . . . . ?
C24A C25A C26A C27A 3.3(9) . . . . ?
C24A C25A N38A C39A -177.9(6) . . . . ?
C25A C26A C27A N22A -1.7(9) . . . . ?
C25A C26A C27A N33A -179.3(5) . . . . ?
C25A N38A C39A O40A 2.9(12) . . . . ?
C25A N38A C39A C41A -176.5(6) . . . . ?
C26A C25A N38A C39A 6.6(10) . . . . ?
C26A C27A N33A N34A 174.7(5) . . . . ?
C26A C27A N33A C37A -0.3(10) . . . . ?
C27A N22A C23A C24A 2.2(8) . . . . ?
C27A N22A C23A N28A -175.1(5) . . . . ?
C27A N33A N34A Fe1A 0.1(6) . . . . ?
C27A N33A N34A C35A -176.2(5) . . . . ?
C27A N33A C37A C36A 175.3(6) . . . . ?
N28A C23A C24A C25A 176.2(5) . . . . ?
N28A N29A C30A C31A -1.1(7) . . . . ?
N29A Fe1A N2A C3A -92.5(5) . . . . ?
N29A Fe1A N2A C7A 93.7(5) . . . . ?
N29A N28A C32A C31A -1.9(7) . . . . ?
N29A C30A C31A C32A 0.0(8) . . . . ?
C30A C31A C32A N28A 1.2(8) . . . . ?
C32A N28A N29A Fe1A -173.8(4) . . . . ?
C32A N28A N29A C30A 1.9(7) . . . . ?
N33A N34A C35A C36A 0.0(7) . . . . ?
N34A Fe1A N2A C3A 84.8(5) . . . . ?
N34A Fe1A N2A C7A -89.0(5) . . . . ?
N34A N33A C37A C36A 0.0(7) . . . . ?
N34A C35A C36A C37A 0.0(7) . . . . ?
C35A C36A C37A N33A 0.0(7) . . . . ?
C37A N33A N34A Fe1A 176.2(4) . . . . ?
C37A N33A N34A C35A 0.0(6) . . . . ?
N38A C25A C26A C27A 178.5(5) . . . . ?
Fe1B N2B C3B C4B 179.0(5) . . . . ?
Fe1B N2B C3B N8B -0.9(7) . . . . ?
Fe1B N2B C7B C6B 179.3(5) . . . . ?
Fe1B N2B C7B N13B 0.5(7) . . . . ?
Fe1B N9B C10B C11B 167.6(6) . . . . ?
Fe1B N14B C15B C16B -171.3(5) . . . . ?
Fe1B N22B C23B C24B 178.4(5) . . . . ?
Fe1B N22B C23B N28B -2.3(7) . . . . ?
Fe1B N22B C27B C26B -179.8(5) . . . . ?
Fe1B N22B C27B N33B 3.1(7) . . . . ?
Fe1B N29B C30B C31B -171.6(6) . . . . ?
Fe1B N34B C35B C36B 168.6(5) . . . . ?
N2B C3B C4B C5B 1.5(10) . . . . ?
N2B C3B N8B N9B -4.1(8) . . . . ?
N2B C3B N8B C12B 174.9(6) . . . . ?
N2B C7B N13B N14B 4.7(8) . . . . ?
N2B C7B N13B C17B -176.6(6) . . . . ?
C3B N2B C7B C6B -1.9(9) . . . . ?
C3B N2B C7B N13B 179.4(5) . . . . ?
C3B C4B C5B C6B -1.4(9) . . . . ?
C3B C4B C5B N18B 178.2(6) . . . . ?
C3B N8B N9B Fe1B 6.9(7) . . . . ?
C3B N8B N9B C10B 179.2(6) . . . . ?
C3B N8B C12B C11B -177.8(7) . . . . ?
C4B C3B N8B N9B 176.1(6) . . . . ?
C4B C3B N8B C12B -4.9(11) . . . . ?
C4B C5B C6B C7B -0.1(9) . . . . ?
C4B C5B N18B C19B -159.0(6) . . . . ?
C5B C6B C7B N2B 1.8(10) . . . . ?
C5B C6B C7B N13B -179.5(6) . . . . ?
C5B N18B C19B O20B -2.9(11) . . . . ?
C5B N18B C19B C21B 175.9(6) . . . . ?
C6B C5B N18B C19B 20.6(10) . . . . ?
C6B C7B N13B N14B -174.1(6) . . . . ?
C6B C7B N13B C17B 4.6(10) . . . . ?
C7B N2B C3B C4B 0.1(9) . . . . ?
C7B N2B C3B N8B -179.7(5) . . . . ?
C7B N13B N14B Fe1B -7.4(6) . . . . ?
C7B N13B N14B C15B 178.4(5) . . . . ?
C7B N13B C17B C16B -178.3(6) . . . . ?
N8B C3B C4B C5B -178.7(6) . . . . ?
N8B N9B C10B C11B -1.2(8) . . . . ?
N9B N8B C12B C11B 1.3(8) . . . . ?
N9B C10B C11B C12B 2.0(9) . . . . ?
C10B C11B C12B N8B -1.9(8) . . . . ?
C12B N8B N9B Fe1B -172.3(4) . . . . ?
C12B N8B N9B C10B -0.1(7) . . . . ?
N13B N14B C15B C16B 0.4(7) . . . . ?
N14B N13B C17B C16B 0.5(7) . . . . ?
N14B C15B C16B C17B -0.1(8) . . . . ?
C15B C16B C17B N13B -0.2(7) . . . . ?
C17B N13B N14B Fe1B 173.6(4) . . . . ?
C17B N13B N14B C15B -0.5(7) . . . . ?
N18B C5B C6B C7B -179.7(6) . . . . ?
N22B C23B C24B C25B 0.5(9) . . . . ?
N22B C23B N28B N29B 2.6(7) . . . . ?
N22B C23B N28B C32B -171.3(6) . . . . ?
N22B C27B N33B N34B -4.6(7) . . . . ?
N22B C27B N33B C37B 171.1(6) . . . . ?
C23B N22B C27B C26B -1.8(9) . . . . ?
C23B N22B C27B N33B -178.9(5) . . . . ?
C23B C24B C25B C26B -0.1(9) . . . . ?
C23B C24B C25B N38B 177.9(5) . . . . ?
C23B N28B N29B Fe1B -1.7(6) . . . . ?
C23B N28B N29B C30B -176.7(6) . . . . ?
C23B N28B C32B C31B 175.9(6) . . . . ?
C24B C23B N28B N29B -178.2(5) . . . . ?
C24B C23B N28B C32B 8.0(10) . . . . ?
C24B C25B C26B C27B -1.1(9) . . . . ?
C24B C25B N38B C39B 174.4(7) . . . . ?
C25B C26B C27B N22B 2.1(9) . . . . ?
C25B C26B C27B N33B 178.9(5) . . . . ?
C25B N38B C39B O40B -3.9(12) . . . . ?
C25B N38B C39B C41B 174.7(6) . . . . ?
C26B C25B N38B C39B -7.6(11) . . . . ?
C26B C27B N33B N34B 178.2(6) . . . . ?
C26B C27B N33B C37B -6.0(10) . . . . ?
C27B N22B C23B C24B 0.4(9) . . . . ?
C27B N22B C23B N28B 179.7(5) . . . . ?
C27B N33B N34B Fe1B 4.1(6) . . . . ?
C27B N33B N34B C35B 175.7(5) . . . . ?
C27B N33B C37B C36B -175.0(6) . . . . ?
N28B C23B C24B C25B -178.7(5) . . . . ?
N28B N29B C30B C31B 1.1(8) . . . . ?
N29B N28B C32B C31B 1.7(8) . . . . ?
N29B C30B C31B C32B -0.1(9) . . . . ?
C30B C31B C32B N28B -0.9(8) . . . . ?
C32B N28B N29B Fe1B 173.2(4) . . . . ?
C32B N28B N29B C30B -1.8(7) . . . . ?
N33B N34B C35B C36B 0.3(7) . . . . ?
N34B N33B C37B C36B 0.9(8) . . . . ?
N34B C35B C36B C37B 0.3(8) . . . . ?
C35B C36B C37B N33B -0.7(8) . . . . ?
C37B N33B N34B Fe1B -172.4(4) . . . . ?
C37B N33B N34B C35B -0.8(7) . . . . ?
N38B C25B C26B C27B -179.0(6) . . . . ?
C66B C67B C68B N69B -55(25) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6094(12)
2 0.3906(12)
