#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:13:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179744 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/40/7004002.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_7004002
loop_
_publ_author_name
'Pritchard, Ruth'
'Barrett, Simon A.'
'Kilner, Colin A.'
'Halcrow, Malcolm A.'
_publ_section_title
;
 The influence of ligand conformation on the thermal spin transitions
 in iron(iii) saltrien complexes
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              3159
_journal_page_last               3168
_journal_paper_doi               10.1039/b801892h
_journal_year                    2008
_chemical_formula_moiety         'C20 H24 Fe N4 O2, Cl O4'
_chemical_formula_sum            'C20 H24 Cl Fe N4 O6'
_chemical_formula_weight         507.73
_chemical_name_common
;(1,8-Bis(salicylaldiminato)-3,6-diazaoctane)iron(iii)
perchlorate
;
_chemical_name_systematic
;
[1,8-Bis(salicylaldiminato)-3,6-diazaoctane]iron(III)
perchlorate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.881(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   17.8864(15)
_cell_length_b                   13.7970(11)
_cell_length_c                   27.951(3)
_cell_measurement_reflns_used    88858
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      29.72
_cell_measurement_theta_min      1.48
_cell_volume                     6773.7(11)
_computing_cell_refinement       'APEX 2 software, Bruker Nonius 2004'
_computing_data_collection       'APEX 2 software, Bruker Nonius 2004'
_computing_data_reduction        'SAINT, Bruker Nonius 2004'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean '120 microns'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker X8 Apex diffractometer'
_diffrn_measurement_method       'Rotation images'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            88858
_diffrn_reflns_theta_full        29.72
_diffrn_reflns_theta_max         29.72
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2002). SADABS v. 2.03. University of
G/ottingen, Germany.
;
_exptl_crystal_colour            'Dark blue'
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3156
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         18991
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.1455
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0757P)²+22.3027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.2180
_reflns_number_gt                10875
_reflns_number_total             18991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801892h.txt
_cod_data_source_block           rp9palm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        6773.8(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7004002
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 0.62454(4) 0.26550(5) 0.59135(3) 0.03515(19) Uani 1 1 d . . .
N2A N 0.5359(3) 0.2266(3) 0.62743(15) 0.0366(10) Uani 1 1 d . . .
C3A C 0.5081(4) 0.3029(4) 0.6569(2) 0.0495(15) Uani 1 1 d . . .
H3A1 H 0.5312 0.2947 0.6917 0.059 Uiso 1 1 calc R . .
H3A2 H 0.4521 0.2988 0.6534 0.059 Uiso 1 1 calc R . .
C4A C 0.5308(4) 0.4010(4) 0.6384(2) 0.0543(17) Uani 1 1 d . . .
H4A1 H 0.4982 0.4163 0.6066 0.065 Uiso 1 1 calc R . .
H4A2 H 0.5241 0.4528 0.6618 0.065 Uiso 1 1 calc R . .
N5A N 0.6118(3) 0.3957(3) 0.63325(16) 0.0560(15) Uani 1 1 d . . .
H5A H 0.6224 0.4492 0.6154 0.067 Uiso 1 1 calc R . .
C6A C 0.6651(6) 0.3971(6) 0.6815(3) 0.084(3) Uani 1 1 d . . .
H6A1 H 0.6711 0.4644 0.6940 0.101 Uiso 1 1 calc R . .
H6A2 H 0.6437 0.3575 0.7053 0.101 Uiso 1 1 calc R . .
C7A C 0.7377(6) 0.3592(7) 0.6765(3) 0.091(3) Uani 1 1 d . . .
H7A1 H 0.7713 0.3534 0.7088 0.109 Uiso 1 1 calc R . .
H7A2 H 0.7623 0.4030 0.6560 0.109 Uiso 1 1 calc R . .
N8A N 0.7245(3) 0.2596(5) 0.6525(2) 0.074(2) Uani 1 1 d . . .
H8A H 0.7147 0.2150 0.6756 0.089 Uiso 1 1 calc R . .
C9A C 0.7895(4) 0.2229(7) 0.6301(3) 0.084(3) Uani 1 1 d . . .
H9A1 H 0.7802 0.1548 0.6195 0.101 Uiso 1 1 calc R . .
H9A2 H 0.8377 0.2258 0.6542 0.101 Uiso 1 1 calc R . .
C10A C 0.7947(3) 0.2867(5) 0.5865(3) 0.0614(19) Uani 1 1 d . . .
H10A H 0.8150 0.3513 0.5977 0.074 Uiso 1 1 calc R . .
H10B H 0.8295 0.2571 0.5670 0.074 Uiso 1 1 calc R . .
N11A N 0.7170(2) 0.2966(3) 0.55648(17) 0.0380(10) Uani 1 1 d . . .
C12A C 0.4991(3) 0.1453(4) 0.62287(19) 0.0387(12) Uani 1 1 d . . .
H12A H 0.4576 0.1395 0.6395 0.046 Uiso 1 1 calc R . .
C13A C 0.5151(3) 0.0637(4) 0.5953(2) 0.0498(15) Uani 1 1 d . . .
C14A C 0.5795(4) 0.0591(5) 0.5729(3) 0.077(3) Uani 1 1 d . . .
C15A C 0.5922(7) -0.0256(6) 0.5479(5) 0.164(7) Uani 1 1 d . . .
H15A H 0.6354 -0.0297 0.5327 0.197 Uiso 1 1 calc R . .
C16A C 0.5422(8) -0.1039(8) 0.5452(7) 0.234(11) Uani 1 1 d . . .
H16A H 0.5527 -0.1615 0.5290 0.281 Uiso 1 1 calc R . .
C17A C 0.4764(6) -0.0991(6) 0.5659(4) 0.125(5) Uani 1 1 d . . .
H17A H 0.4409 -0.1510 0.5623 0.150 Uiso 1 1 calc R . .
C18A C 0.4652(4) -0.0171(5) 0.5914(3) 0.074(2) Uani 1 1 d . . .
H18A H 0.4226 -0.0143 0.6071 0.089 Uiso 1 1 calc R . .
O19A O 0.6290(2) 0.1324(3) 0.5744(2) 0.0688(14) Uani 1 1 d . . .
C20A C 0.7111(3) 0.3133(3) 0.5106(2) 0.0336(11) Uani 1 1 d . . .
H20A H 0.7572 0.3165 0.4984 0.040 Uiso 1 1 calc R . .
C21A C 0.6412(2) 0.3278(3) 0.47574(17) 0.0272(9) Uani 1 1 d . . .
C22A C 0.5684(2) 0.3349(3) 0.49025(17) 0.0294(10) Uani 1 1 d . . .
C23A C 0.5041(3) 0.3546(4) 0.45329(18) 0.0353(11) Uani 1 1 d . . .
H23A H 0.4557 0.3629 0.4620 0.042 Uiso 1 1 calc R . .
C24A C 0.5105(3) 0.3618(4) 0.40471(19) 0.0397(12) Uani 1 1 d . . .
H24A H 0.4662 0.3732 0.3807 0.048 Uiso 1 1 calc R . .
C25A C 0.5818(3) 0.3526(4) 0.39035(18) 0.0391(12) Uani 1 1 d . . .
H25A H 0.5858 0.3567 0.3570 0.047 Uiso 1 1 calc R . .
C26A C 0.6453(3) 0.3376(4) 0.42581(19) 0.0345(11) Uani 1 1 d . . .
H26A H 0.6936 0.3335 0.4165 0.041 Uiso 1 1 calc R . .
O27A O 0.55960(19) 0.3227(3) 0.53585(12) 0.0382(8) Uani 1 1 d . . .
Fe1B Fe 0.75206(5) 0.66473(5) 0.80034(3) 0.0392(2) Uani 1 1 d . . .
N2B N 0.7537(4) 0.8060(3) 0.80023(18) 0.0669(18) Uani 1 1 d . . .
C3B C 0.7815(8) 0.8511(5) 0.7583(3) 0.114(4) Uani 1 1 d . . .
H3B1 H 0.8370 0.8627 0.7666 0.137 Uiso 1 1 calc R . .
H3B2 H 0.7555 0.9137 0.7494 0.137 Uiso 1 1 calc R . .
C4B C 0.7628(7) 0.7792(5) 0.7162(2) 0.102(4) Uani 1 1 d . . .
H4B1 H 0.7079 0.7826 0.7018 0.123 Uiso 1 1 calc R . .
H4B2 H 0.7920 0.7958 0.6906 0.123 Uiso 1 1 calc R . .
N5B N 0.7827(4) 0.6788(4) 0.73452(18) 0.0641(17) Uani 1 1 d . . .
H5B H 0.7529 0.6361 0.7133 0.077 Uiso 1 1 calc R . .
C6B C 0.8638(4) 0.6500(7) 0.7373(3) 0.085(3) Uani 1 1 d . . .
H6B1 H 0.8850 0.6843 0.7118 0.102 Uiso 1 1 calc R . .
H6B2 H 0.8667 0.5795 0.7315 0.102 Uiso 1 1 calc R . .
C7B C 0.9104(5) 0.6750(7) 0.7875(3) 0.089(3) Uani 1 1 d . . .
H7B1 H 0.9581 0.6369 0.7935 0.106 Uiso 1 1 calc R . .
H7B2 H 0.9239 0.7447 0.7887 0.106 Uiso 1 1 calc R . .
N8B N 0.8650(3) 0.6528(4) 0.82641(18) 0.0522(14) Uani 1 1 d . . .
H8B H 0.8778 0.6987 0.8509 0.063 Uiso 1 1 calc R . .
C9B C 0.8794(3) 0.5554(4) 0.8492(2) 0.0522(17) Uani 1 1 d . . .
H9B1 H 0.8653 0.5556 0.8818 0.063 Uiso 1 1 calc R . .
H9B2 H 0.9341 0.5393 0.8533 0.063 Uiso 1 1 calc R . .
C10B C 0.8321(3) 0.4798(4) 0.8168(2) 0.0480(15) Uani 1 1 d . . .
H10C H 0.8542 0.4663 0.7876 0.058 Uiso 1 1 calc R . .
H10D H 0.8297 0.4184 0.8349 0.058 Uiso 1 1 calc R . .
N11B N 0.7547(2) 0.5236(3) 0.80276(16) 0.0322(9) Uani 1 1 d . . .
C12B C 0.7337(5) 0.8620(4) 0.8329(2) 0.071(2) Uani 1 1 d . . .
H12B H 0.7370 0.9300 0.8284 0.086 Uiso 1 1 calc R . .
C13B C 0.7068(4) 0.8289(4) 0.8755(2) 0.0505(15) Uani 1 1 d . . .
C14B C 0.7068(3) 0.7295(4) 0.88859(17) 0.0356(11) Uani 1 1 d . . .
C15B C 0.6778(3) 0.7059(5) 0.93114(19) 0.0441(13) Uani 1 1 d . . .
H15B H 0.6766 0.6401 0.9410 0.053 Uiso 1 1 calc R . .
C16B C 0.6513(3) 0.7778(7) 0.9585(2) 0.067(2) Uani 1 1 d . . .
H16B H 0.6314 0.7600 0.9865 0.080 Uiso 1 1 calc R . .
C17B C 0.6534(4) 0.8751(7) 0.9461(3) 0.083(3) Uani 1 1 d . . .
H17B H 0.6360 0.9237 0.9654 0.100 Uiso 1 1 calc R . .
C18B C 0.6809(5) 0.8994(5) 0.9052(3) 0.075(2) Uani 1 1 d . . .
H18B H 0.6827 0.9658 0.8965 0.090 Uiso 1 1 calc R . .
O19B O 0.7326(2) 0.6580(2) 0.86428(12) 0.0348(8) Uani 1 1 d . . .
C20B C 0.6955(2) 0.4690(3) 0.80049(19) 0.0323(10) Uani 1 1 d . . .
H20B H 0.7037 0.4028 0.8093 0.039 Uiso 1 1 calc R . .
C21B C 0.6177(3) 0.5013(4) 0.78557(18) 0.0331(11) Uani 1 1 d . . .
C22B C 0.5986(3) 0.5973(4) 0.76873(17) 0.0383(12) Uani 1 1 d . . .
C23B C 0.5202(4) 0.6159(5) 0.7499(2) 0.0572(19) Uani 1 1 d . . .
H23B H 0.5055 0.6784 0.7373 0.069 Uiso 1 1 calc R . .
C24B C 0.4649(4) 0.5462(7) 0.7493(2) 0.066(2) Uani 1 1 d . . .
H24B H 0.4131 0.5621 0.7371 0.080 Uiso 1 1 calc R . .
C25B C 0.4836(3) 0.4530(6) 0.7663(2) 0.0594(19) Uani 1 1 d . . .
H25B H 0.4452 0.4051 0.7657 0.071 Uiso 1 1 calc R . .
C26B C 0.5594(3) 0.4313(5) 0.7841(2) 0.0484(15) Uani 1 1 d . . .
H26B H 0.5727 0.3677 0.7957 0.058 Uiso 1 1 calc R . .
O27B O 0.6491(2) 0.6680(3) 0.76911(13) 0.0445(9) Uani 1 1 d . . .
Fe1C Fe 0.98341(7) 0.79255(10) 0.58917(5) 0.0224(3) Uani 0.50 1 d P A 1
N2C N 0.9590(4) 0.8618(6) 0.5196(3) 0.0235(16) Uani 0.50 1 d PD A 1
C3C C 0.8782(4) 0.8602(7) 0.4939(3) 0.0264(18) Uiso 0.50 1 d PD A 1
H3C1 H 0.8723 0.8160 0.4655 0.032 Uiso 0.50 1 calc PR A 1
H3C2 H 0.8620 0.9259 0.4821 0.032 Uiso 0.50 1 calc PR A 1
C4C C 0.8298(5) 0.8250(6) 0.5298(3) 0.0282(18) Uiso 0.50 1 d PD A 1
H4C1 H 0.8220 0.8785 0.5519 0.034 Uiso 0.50 1 calc PR A 1
H4C2 H 0.7793 0.8040 0.5118 0.034 Uiso 0.50 1 calc PR A 1
N5C N 0.8687(4) 0.7427(5) 0.5585(3) 0.0262(15) Uani 0.50 1 d PD A 1
H5C H 0.8435 0.7299 0.5840 0.031 Uiso 0.50 1 calc PR A 1
C6C C 0.8701(6) 0.6518(7) 0.5297(4) 0.031(2) Uiso 0.50 1 d PD A 1
H6C1 H 0.8805 0.6670 0.4970 0.037 Uiso 0.50 1 calc PR A 1
H6C2 H 0.8204 0.6183 0.5258 0.037 Uiso 0.50 1 calc PR A 1
C7C C 0.9343(5) 0.5866(7) 0.5583(4) 0.031(2) Uiso 0.50 1 d PD A 1
H7C1 H 0.9225 0.5682 0.5903 0.038 Uiso 0.50 1 calc PR A 1
H7C2 H 0.9398 0.5267 0.5397 0.038 Uiso 0.50 1 calc PR A 1
N8C N 1.0065(4) 0.6454(6) 0.5651(3) 0.0289(16) Uani 0.50 1 d PD A 1
H8C H 1.0228 0.6495 0.5355 0.035 Uiso 0.50 1 calc PR A 1
C9C C 1.0683(5) 0.6029(7) 0.6020(3) 0.032(2) Uiso 0.50 1 d PD A 1
H9C1 H 1.1173 0.6343 0.6000 0.038 Uiso 0.50 1 calc PR A 1
H9C2 H 1.0729 0.5328 0.5957 0.038 Uiso 0.50 1 calc PR A 1
C10C C 1.0503(5) 0.6181(6) 0.6529(3) 0.031(2) Uiso 0.50 1 d PD A 1
H10E H 1.0122 0.5699 0.6590 0.037 Uiso 0.50 1 calc PR A 1
H10F H 1.0971 0.6093 0.6779 0.037 Uiso 0.50 1 calc PR A 1
N11C N 1.0204(4) 0.7164(6) 0.6561(3) 0.0229(16) Uani 0.50 1 d PD A 1
C12C C 1.0090(4) 0.9005(7) 0.4970(3) 0.0247(17) Uiso 0.50 1 d PD A 1
H12C H 0.9901 0.9290 0.4661 0.030 Uiso 0.50 1 calc PR A 1
C13C C 1.0912(2) 0.9045(5) 0.5145(2) 0.0294(19) Uiso 0.50 1 d PGD A 1
C14C C 1.1266(3) 0.8696(5) 0.5597(2) 0.0286(19) Uiso 0.50 1 d PGD A 1
C15C C 1.2055(3) 0.8714(5) 0.5729(2) 0.034(2) Uiso 0.50 1 d PGD A 1
H15C H 1.2297 0.8476 0.6039 0.041 Uiso 0.50 1 calc PR A 1
C16C C 1.2491(2) 0.9083(5) 0.5408(3) 0.039(2) Uiso 0.50 1 d PG A 1
H16C H 1.3030 0.9096 0.5498 0.047 Uiso 0.50 1 calc PR A 1
C17C C 1.2137(3) 0.9432(6) 0.4956(2) 0.049(3) Uiso 0.50 1 d PG A 1
H17C H 1.2434 0.9684 0.4736 0.058 Uiso 0.50 1 calc PR A 1
C18C C 1.1348(3) 0.9413(5) 0.4824(2) 0.044(3) Uiso 0.50 1 d PGD A 1
H18C H 1.1106 0.9652 0.4514 0.053 Uiso 0.50 1 calc PR A 1
O19C O 1.0863(8) 0.8353(14) 0.5932(4) 0.038(3) Uani 0.50 1 d PD A 1
C20C C 1.0325(5) 0.7604(6) 0.6981(3) 0.0242(17) Uiso 0.50 1 d PD A 1
H20C H 1.0631 0.7284 0.7249 0.029 Uiso 0.50 1 calc PR A 1
C21C C 1.0018(4) 0.8571(4) 0.7066(2) 0.038(2) Uiso 0.50 1 d PGD A 1
C22C C 0.9525(4) 0.9124(4) 0.67293(17) 0.0291(19) Uiso 0.50 1 d PGD A 1
C23C C 0.9217(4) 0.9974(4) 0.6876(2) 0.039(2) Uiso 0.50 1 d PGD A 1
H23C H 0.8881 1.0352 0.6645 0.047 Uiso 0.50 1 calc PR A 1
C24C C 0.9403(4) 1.0272(4) 0.7359(2) 0.042(2) Uiso 0.50 1 d PG A 1
H24C H 0.9192 1.0853 0.7459 0.050 Uiso 0.50 1 calc PR A 1
C25C C 0.9895(4) 0.9719(5) 0.76954(17) 0.045(3) Uiso 0.50 1 d PG A 1
H25C H 1.0022 0.9922 0.8025 0.054 Uiso 0.50 1 calc PR A 1
C26C C 1.0203(4) 0.8868(5) 0.7549(2) 0.038(2) Uiso 0.50 1 d PGD A 1
H26C H 1.0540 0.8490 0.7779 0.045 Uiso 0.50 1 calc PR A 1
O27C O 0.9403(3) 0.8825(4) 0.6322(3) 0.0187(17) Uani 0.50 1 d PD A 1
Fe1D Fe 0.98861(7) 0.76075(10) 0.56518(5) 0.0209(3) Uani 0.50 1 d P B 2
N2D N 0.9567(4) 0.8225(6) 0.5021(3) 0.0248(17) Uani 0.50 1 d PD B 2
C3D C 0.8743(5) 0.8109(7) 0.4847(4) 0.034(2) Uiso 0.50 1 d PD B 2
H3D1 H 0.8610 0.8250 0.4493 0.041 Uiso 0.50 1 calc PR B 2
H3D2 H 0.8456 0.8558 0.5021 0.041 Uiso 0.50 1 calc PR B 2
C4D C 0.8546(6) 0.7040(7) 0.4948(4) 0.044(3) Uiso 0.50 1 d PD B 2
H4D1 H 0.7988 0.6960 0.4911 0.053 Uiso 0.50 1 calc PR B 2
H4D2 H 0.8730 0.6601 0.4714 0.053 Uiso 0.50 1 calc PR B 2
N5D N 0.8926(5) 0.6804(7) 0.5454(3) 0.037(2) Uani 0.50 1 d PD B 2
H5D H 0.8594 0.6928 0.5666 0.045 Uiso 0.50 1 calc PR B 2
C6D C 0.9136(6) 0.5770(8) 0.5480(5) 0.039(3) Uiso 0.50 1 d PD B 2
H6D1 H 0.8711 0.5378 0.5300 0.047 Uiso 0.50 1 calc PR B 2
H6D2 H 0.9238 0.5555 0.5825 0.047 Uiso 0.50 1 calc PR B 2
C7D C 0.9839(5) 0.5618(7) 0.5262(4) 0.041(2) Uiso 0.50 1 d PD B 2
H7D1 H 1.0084 0.4996 0.5378 0.049 Uiso 0.50 1 calc PR B 2
H7D2 H 0.9694 0.5589 0.4902 0.049 Uiso 0.50 1 calc PR B 2
N8D N 1.0381(5) 0.6426(5) 0.5405(3) 0.0320(18) Uani 0.50 1 d PD B 2
H8D H 1.0572 0.6612 0.5131 0.038 Uiso 0.50 1 calc PR B 2
C9D C 1.1036(5) 0.6133(8) 0.5791(3) 0.036(2) Uiso 0.50 1 d PD B 2
H9D1 H 1.1457 0.6605 0.5810 0.043 Uiso 0.50 1 calc PR B 2
H9D2 H 1.1225 0.5486 0.5717 0.043 Uiso 0.50 1 calc PR B 2
C10D C 1.0748(5) 0.6106(7) 0.6269(3) 0.0292(19) Uiso 0.50 1 d PD B 2
H10G H 1.0433 0.5522 0.6285 0.035 Uiso 0.50 1 calc PR B 2
H10H H 1.1181 0.6096 0.6548 0.035 Uiso 0.50 1 calc PR B 2
N11D N 1.0282(4) 0.7003(5) 0.6282(3) 0.0222(15) Uani 0.50 1 d PD B 2
C12D C 0.9990(4) 0.8674(7) 0.4766(3) 0.0251(18) Uiso 0.50 1 d PD B 2
H12D H 0.9755 0.8933 0.4460 0.030 Uiso 0.50 1 calc PR B 2
C13D C 1.0819(2) 0.8807(4) 0.49239(19) 0.0224(17) Uiso 0.50 1 d PGD B 2
C14D C 1.1198(3) 0.8609(4) 0.53951(17) 0.0225(17) Uiso 0.50 1 d PGD B 2
C15D C 1.1982(3) 0.8734(4) 0.55187(16) 0.0233(17) Uiso 0.50 1 d PGD B 2
H15D H 1.2241 0.8598 0.5841 0.028 Uiso 0.50 1 calc PR B 2
C16D C 1.2387(2) 0.9056(4) 0.5171(2) 0.0225(17) Uiso 0.50 1 d PG B 2
H16D H 1.2923 0.9141 0.5256 0.027 Uiso 0.50 1 calc PR B 2
C17D C 1.2008(3) 0.9254(5) 0.46998(19) 0.035(2) Uiso 0.50 1 d PG B 2
H17D H 1.2285 0.9474 0.4462 0.041 Uiso 0.50 1 calc PR B 2
C18D C 1.1224(3) 0.9130(5) 0.45762(16) 0.031(2) Uiso 0.50 1 d PGD B 2
H18D H 1.0965 0.9265 0.4254 0.037 Uiso 0.50 1 calc PR B 2
O19D O 1.0836(7) 0.8289(13) 0.5757(3) 0.025(2) Uani 0.50 1 d PD B 2
C20D C 1.0317(5) 0.7436(6) 0.6700(4) 0.017(2) Uiso 0.50 1 d PD B 2
H20D H 1.0626 0.7160 0.6980 0.021 Uiso 0.50 1 calc PR B 2
C21D C 0.9897(4) 0.8337(4) 0.6755(2) 0.0230(17) Uiso 0.50 1 d PGD B 2
C22D C 0.9372(4) 0.8798(5) 0.63968(17) 0.110(12) Uiso 0.50 1 d PGD B 2
C23D C 0.8947(4) 0.9571(5) 0.6519(2) 0.040(2) Uiso 0.50 1 d PGD B 2
H23D H 0.8588 0.9886 0.6274 0.048 Uiso 0.50 1 calc PR B 2
C24D C 0.9045(4) 0.9883(4) 0.7000(2) 0.039(2) Uiso 0.50 1 d PG B 2
H24D H 0.8754 1.0411 0.7084 0.047 Uiso 0.50 1 calc PR B 2
C25D C 0.9569(4) 0.9422(5) 0.73582(18) 0.036(2) Uiso 0.50 1 d PG B 2
H25D H 0.9637 0.9635 0.7687 0.043 Uiso 0.50 1 calc PR B 2
C26D C 0.9995(3) 0.8649(4) 0.72357(19) 0.0241(18) Uiso 0.50 1 d PGD B 2
H26D H 1.0354 0.8334 0.7481 0.029 Uiso 0.50 1 calc PR B 2
O27D O 0.9339(3) 0.8547(5) 0.5962(2) 0.0346(16) Uani 0.50 1 d PD B 2
Cl28A Cl 0.7223(5) 0.6165(8) 0.6081(3) 0.0302(14) Uani 0.50 1 d PD C 1
O29A O 0.6807(5) 0.6172(7) 0.6480(3) 0.036(2) Uiso 0.50 1 d PD C 1
O30A O 0.8032(4) 0.6158(6) 0.6285(3) 0.0359(17) Uiso 0.50 1 d PD C 1
O31A O 0.7076(5) 0.7049(6) 0.5797(3) 0.048(2) Uiso 0.50 1 d PD C 1
O32A O 0.6957(6) 0.5378(7) 0.5744(4) 0.053(3) Uiso 0.50 1 d PD C 1
Cl28B Cl 0.7357(5) 0.6031(8) 0.6026(4) 0.0367(17) Uani 0.50 1 d PD D 2
O29B O 0.6823(5) 0.6035(7) 0.6364(3) 0.040(3) Uiso 0.50 1 d PD D 2
O30B O 0.8082(5) 0.5739(7) 0.6284(3) 0.051(2) Uiso 0.50 1 d PD D 2
O31B O 0.7380(8) 0.6954(8) 0.5798(5) 0.089(4) Uiso 0.50 1 d PD D 2
O32B O 0.7126(7) 0.5271(9) 0.5673(4) 0.078(4) Uiso 0.50 1 d PD D 2
Cl33A Cl 0.7418(2) 0.1753(4) 0.78052(16) 0.0206(12) Uiso 0.34 1 d PD E 1
O34A O 0.7904(6) 0.2494(8) 0.8128(5) 0.039(3) Uiso 0.34 1 d PD E 1
O35A O 0.7795(8) 0.1382(11) 0.7474(4) 0.060(4) Uiso 0.34 1 d PD E 1
O36A O 0.6681(6) 0.2253(11) 0.7656(7) 0.022(4) Uiso 0.34 1 d PD E 1
O37A O 0.7278(6) 0.1014(7) 0.8177(4) 0.026(2) Uiso 0.34 1 d PD E 1
Cl33B Cl 0.7377(3) 0.1858(4) 0.7896(3) 0.0171(12) Uiso 0.33 1 d PD F 2
O34B O 0.7651(6) 0.2409(7) 0.8340(4) 0.037(2) Uiso 0.33 1 d PD F 2
O35B O 0.7990(6) 0.1945(10) 0.7605(4) 0.049(3) Uiso 0.33 1 d PD F 2
O36B O 0.6698(8) 0.2191(13) 0.7588(6) 0.045(8) Uiso 0.33 1 d PD F 2
O37B O 0.7326(7) 0.0848(8) 0.8007(5) 0.049(4) Uiso 0.33 1 d PD F 2
Cl33C Cl 0.7430(4) 0.1720(6) 0.7958(3) 0.046(2) Uiso 0.33 1 d PD G 3
O34C O 0.7981(6) 0.2465(8) 0.7936(5) 0.044(3) Uiso 0.33 1 d PD G 3
O35C O 0.7451(10) 0.1119(11) 0.7490(5) 0.083(5) Uiso 0.33 1 d PD G 3
O36C O 0.6657(6) 0.2175(10) 0.7842(5) 0.057(4) Uiso 0.33 1 d PD G 3
O37C O 0.7518(9) 0.1116(10) 0.8345(5) 0.069(5) Uiso 0.33 1 d PD G 3
Cl38A Cl 1.00168(12) 0.69030(17) 0.41098(12) 0.0253(5) Uani 0.50 1 d PD H 1
O39A O 0.9194(5) 0.6819(10) 0.4049(4) 0.053(3) Uani 0.50 1 d PD H 1
O40A O 1.0303(4) 0.6198(5) 0.3798(3) 0.0378(17) Uani 0.50 1 d PD H 1
O41A O 1.0202(5) 0.7870(5) 0.3971(3) 0.035(2) Uani 0.50 1 d PD H 1
O42A O 1.0363(4) 0.6733(6) 0.4617(3) 0.0396(17) Uani 0.50 1 d PD H 1
Cl38B Cl 1.00382(13) 0.67479(19) 0.38548(11) 0.0246(5) Uani 0.50 1 d PD I 2
O39B O 0.9217(5) 0.6650(9) 0.3811(4) 0.046(3) Uani 0.50 1 d PD I 2
O40B O 1.0313(5) 0.6086(5) 0.3525(3) 0.042(2) Uani 0.50 1 d PD I 2
O41B O 1.0209(5) 0.7738(6) 0.3739(3) 0.0307(18) Uani 0.50 1 d PD I 2
O42B O 1.0407(4) 0.6524(5) 0.4351(3) 0.0337(16) Uani 0.50 1 d PD I 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O19A Fe1A O27A 104.1(2) . . ?
O19A Fe1A N2A 86.80(17) . . ?
O27A Fe1A N2A 95.52(16) . . ?
O19A Fe1A N11A 90.46(18) . . ?
O27A Fe1A N11A 87.16(15) . . ?
N2A Fe1A N11A 176.55(17) . . ?
O19A Fe1A N5A 160.6(2) . . ?
O27A Fe1A N5A 89.23(17) . . ?
N2A Fe1A N5A 77.76(18) . . ?
N11A Fe1A N5A 104.49(19) . . ?
O19A Fe1A N8A 95.2(2) . . ?
O27A Fe1A N8A 155.25(19) . . ?
N2A Fe1A N8A 101.0(2) . . ?
N11A Fe1A N8A 77.2(2) . . ?
N5A Fe1A N8A 76.6(2) . . ?
C12A N2A C3A 117.0(5) . . ?
C12A N2A Fe1A 126.1(4) . . ?
C3A N2A Fe1A 116.7(3) . . ?
N2A C3A C4A 107.7(5) . . ?
N5A C4A C3A 108.4(5) . . ?
C4A N5A C6A 112.2(6) . . ?
C4A N5A Fe1A 107.2(3) . . ?
C6A N5A Fe1A 112.4(5) . . ?
C7A C6A N5A 109.9(7) . . ?
C6A C7A N8A 107.7(6) . . ?
C9A N8A C7A 114.6(7) . . ?
C9A N8A Fe1A 105.2(4) . . ?
C7A N8A Fe1A 109.8(5) . . ?
N8A C9A C10A 107.9(6) . . ?
N11A C10A C9A 108.2(5) . . ?
C20A N11A C10A 118.0(5) . . ?
C20A N11A Fe1A 124.9(3) . . ?
C10A N11A Fe1A 116.7(4) . . ?
N2A C12A C13A 126.0(5) . . ?
C14A C13A C18A 119.1(5) . . ?
C14A C13A C12A 122.7(5) . . ?
C18A C13A C12A 118.3(5) . . ?
O19A C14A C15A 118.5(6) . . ?
O19A C14A C13A 122.8(5) . . ?
C15A C14A C13A 118.7(6) . . ?
C16A C15A C14A 120.6(7) . . ?
C15A C16A C17A 121.2(7) . . ?
C18A C17A C16A 117.9(7) . . ?
C17A C18A C13A 122.4(6) . . ?
C14A O19A Fe1A 132.7(4) . . ?
N11A C20A C21A 126.4(4) . . ?
C26A C21A C22A 119.2(4) . . ?
C26A C21A C20A 118.5(4) . . ?
C22A C21A C20A 122.2(4) . . ?
O27A C22A C23A 119.9(4) . . ?
O27A C22A C21A 122.8(4) . . ?
C23A C22A C21A 117.4(4) . . ?
C24A C23A C22A 121.4(5) . . ?
C23A C24A C25A 121.1(5) . . ?
C26A C25A C24A 118.4(5) . . ?
C25A C26A C21A 122.4(5) . . ?
C22A O27A Fe1A 131.7(3) . . ?
O27B Fe1B O19B 95.81(16) . . ?
O27B Fe1B N11B 93.15(16) . . ?
O19B Fe1B N11B 85.72(16) . . ?
O27B Fe1B N2B 89.4(2) . . ?
O19B Fe1B N2B 93.24(17) . . ?
N11B Fe1B N2B 177.3(2) . . ?
O27B Fe1B N8B 172.92(16) . . ?
O19B Fe1B N8B 90.28(17) . . ?
N11B Fe1B N8B 83.67(18) . . ?
N2B Fe1B N8B 93.9(3) . . ?
O27B Fe1B N5B 89.2(2) . . ?
O19B Fe1B N5B 174.3(2) . . ?
N11B Fe1B N5B 96.8(2) . . ?
N2B Fe1B N5B 84.0(2) . . ?
N8B Fe1B N5B 84.9(2) . . ?
C12B N2B C3B 118.8(6) . . ?
C12B N2B Fe1B 126.0(4) . . ?
C3B N2B Fe1B 115.2(4) . . ?
N2B C3B C4B 106.1(5) . . ?
N5B C4B C3B 109.6(6) . . ?
C6B N5B C4B 115.6(6) . . ?
C6B N5B Fe1B 110.7(4) . . ?
C4B N5B Fe1B 108.1(4) . . ?
N5B C6B C7B 110.1(5) . . ?
N8B C7B C6B 109.9(5) . . ?
C9B N8B C7B 114.8(6) . . ?
C9B N8B Fe1B 108.0(3) . . ?
C7B N8B Fe1B 111.2(5) . . ?
N8B C9B C10B 109.3(5) . . ?
N11B C10B C9B 105.1(4) . . ?
C20B N11B C10B 119.1(4) . . ?
C20B N11B Fe1B 124.6(3) . . ?
C10B N11B Fe1B 115.4(3) . . ?
N2B C12B C13B 124.9(5) . . ?
C18B C13B C14B 119.8(6) . . ?
C18B C13B C12B 117.8(6) . . ?
C14B C13B C12B 122.5(5) . . ?
O19B C14B C13B 124.6(5) . . ?
O19B C14B C15B 118.3(5) . . ?
C13B C14B C15B 117.1(5) . . ?
C16B C15B C14B 120.9(6) . . ?
C17B C16B C15B 121.6(6) . . ?
C18B C17B C16B 118.5(6) . . ?
C17B C18B C13B 122.2(7) . . ?
C14B O19B Fe1B 126.3(3) . . ?
N11B C20B C21B 124.8(4) . . ?
C26B C21B C22B 119.7(5) . . ?
C26B C21B C20B 117.5(4) . . ?
C22B C21B C20B 122.6(5) . . ?
O27B C22B C23B 119.5(5) . . ?
O27B C22B C21B 124.1(5) . . ?
C23B C22B C21B 116.5(6) . . ?
C24B C23B C22B 122.2(6) . . ?
C23B C24B C25B 121.1(5) . . ?
C26B C25B C24B 118.6(6) . . ?
C25B C26B C21B 121.9(6) . . ?
C22B O27B Fe1B 126.2(3) . . ?
O19C Fe1C O27C 104.5(6) . . ?
O19C Fe1C N2C 86.9(4) . . ?
O27C Fe1C N2C 103.7(3) . . ?
O19C Fe1C N11C 87.9(4) . . ?
O27C Fe1C N11C 82.4(3) . . ?
N2C Fe1C N11C 172.8(3) . . ?
O19C Fe1C N5C 160.5(4) . . ?
O27C Fe1C N5C 89.5(3) . . ?
N2C Fe1C N5C 76.6(3) . . ?
N11C Fe1C N5C 107.6(3) . . ?
O19C Fe1C N8C 93.9(6) . . ?
O27C Fe1C N8C 151.5(3) . . ?
N2C Fe1C N8C 98.8(3) . . ?
N11C Fe1C N8C 76.7(3) . . ?
N5C Fe1C N8C 78.8(3) . . ?
C12C N2C C3C 117.7(7) . . ?
C12C N2C Fe1C 125.8(6) . . ?
C3C N2C Fe1C 116.4(5) . . ?
N2C C3C C4C 108.0(7) . . ?
N5C C4C C3C 109.4(7) . . ?
C4C N5C C6C 113.9(7) . . ?
C4C N5C Fe1C 106.4(5) . . ?
C6C N5C Fe1C 111.5(6) . . ?
N5C C6C C7C 107.2(8) . . ?
N8C C7C C6C 106.5(8) . . ?
C9C N8C C7C 112.5(7) . . ?
C9C N8C Fe1C 108.0(6) . . ?
C7C N8C Fe1C 109.3(5) . . ?
N8C C9C C10C 109.5(7) . . ?
N11C C10C C9C 109.0(7) . . ?
C20C N11C C10C 119.0(7) . . ?
C20C N11C Fe1C 122.0(6) . . ?
C10C N11C Fe1C 117.3(6) . . ?
N2C C12C C13C 126.4(7) . . ?
C14C C13C C18C 120.0 . . ?
C14C C13C C12C 123.2(5) . . ?
C18C C13C C12C 116.7(5) . . ?
O19C C14C C13C 122.3(7) . . ?
O19C C14C C15C 117.7(6) . . ?
C13C C14C C15C 120.0 . . ?
C16C C15C C14C 120.0 . . ?
C17C C16C C15C 120.0 . . ?
C16C C17C C18C 120.0 . . ?
C17C C18C C13C 120.0 . . ?
C14C O19C Fe1C 133.6(8) . . ?
N11C C20C C21C 124.2(7) . . ?
C22C C21C C26C 120.0 . . ?
C22C C21C C20C 126.4(5) . . ?
C26C C21C C20C 113.3(5) . . ?
O27C C22C C23C 124.2(5) . . ?
O27C C22C C21C 115.8(5) . . ?
C23C C22C C21C 120.0 . . ?
C22C C23C C24C 120.0 . . ?
C23C C24C C25C 120.0 . . ?
C26C C25C C24C 120.0 . . ?
C25C C26C C21C 120.0 . . ?
C22C O27C Fe1C 140.7(5) . . ?
O19D Fe1D O27D 96.5(5) . . ?
O19D Fe1D N2D 91.4(4) . . ?
O27D Fe1D N2D 91.5(3) . . ?
O19D Fe1D N11D 84.9(4) . . ?
O27D Fe1D N11D 90.6(3) . . ?
N2D Fe1D N11D 175.9(3) . . ?
O19D Fe1D N5D 171.7(4) . . ?
O27D Fe1D N5D 90.8(3) . . ?
N2D Fe1D N5D 84.5(3) . . ?
N11D Fe1D N5D 99.0(3) . . ?
O19D Fe1D N8D 90.8(5) . . ?
O27D Fe1D N8D 169.0(3) . . ?
N2D Fe1D N8D 96.6(3) . . ?
N11D Fe1D N8D 81.8(3) . . ?
N5D Fe1D N8D 82.6(3) . . ?
C12D N2D C3D 121.5(8) . . ?
C12D N2D Fe1D 127.5(6) . . ?
C3D N2D Fe1D 111.0(5) . . ?
N2D C3D C4D 106.8(8) . . ?
N5D C4D C3D 107.7(8) . . ?
C6D N5D C4D 109.1(9) . . ?
C6D N5D Fe1D 108.6(7) . . ?
C4D N5D Fe1D 110.5(6) . . ?
N5D C6D C7D 109.7(8) . . ?
N8D C7D C6D 109.8(8) . . ?
C7D N8D C9D 112.0(7) . . ?
C7D N8D Fe1D 112.9(6) . . ?
C9D N8D Fe1D 107.7(6) . . ?
N8D C9D C10D 107.1(7) . . ?
N11D C10D C9D 106.5(7) . . ?
C20D N11D C10D 117.9(7) . . ?
C20D N11D Fe1D 124.1(6) . . ?
C10D N11D Fe1D 116.0(6) . . ?
N2D C12D C13D 123.7(7) . . ?
C14D C13D C18D 120.0 . . ?
C14D C13D C12D 122.8(4) . . ?
C18D C13D C12D 117.2(4) . . ?
O19D C14D C15D 116.8(6) . . ?
O19D C14D C13D 123.2(6) . . ?
C15D C14D C13D 120.0 . . ?
C14D C15D C16D 120.0 . . ?
C15D C16D C17D 120.0 . . ?
C18D C17D C16D 120.0 . . ?
C17D C18D C13D 120.0 . . ?
C14D O19D Fe1D 125.0(7) . . ?
N11D C20D C21D 122.7(8) . . ?
C22D C21D C26D 120.0 . . ?
C22D C21D C20D 126.7(5) . . ?
C26D C21D C20D 112.8(5) . . ?
O27D C22D C21D 118.3(5) . . ?
O27D C22D C23D 121.5(5) . . ?
C21D C22D C23D 120.0 . . ?
C22D C23D C24D 120.0 . . ?
C25D C24D C23D 120.0 . . ?
C24D C25D C26D 120.0 . . ?
C25D C26D C21D 120.0 . . ?
C22D O27D Fe1D 133.4(5) . . ?
O31A Cl28A O30A 106.6(8) . . ?
O31A Cl28A O29A 110.3(7) . . ?
O30A Cl28A O29A 108.3(7) . . ?
O31A Cl28A O32A 105.7(8) . . ?
O30A Cl28A O32A 115.4(8) . . ?
O29A Cl28A O32A 110.4(8) . . ?
O30B Cl28B O31B 112.4(9) . . ?
O30B Cl28B O32B 104.9(8) . . ?
O31B Cl28B O32B 111.7(10) . . ?
O30B Cl28B O29B 108.6(8) . . ?
O31B Cl28B O29B 111.2(9) . . ?
O32B Cl28B O29B 107.8(9) . . ?
O35A Cl33A O36A 121.3(10) . . ?
O35A Cl33A O37A 112.6(8) . . ?
O36A Cl33A O37A 104.9(8) . . ?
O35A Cl33A O34A 111.0(8) . . ?
O36A Cl33A O34A 103.6(8) . . ?
O37A Cl33A O34A 101.3(7) . . ?
O36B Cl33B O37B 111.3(9) . . ?
O36B Cl33B O34B 117.1(9) . . ?
O37B Cl33B O34B 110.3(8) . . ?
O36B Cl33B O35B 106.0(9) . . ?
O37B Cl33B O35B 106.3(8) . . ?
O34B Cl33B O35B 105.0(7) . . ?
O37C Cl33C O34C 120.0(9) . . ?
O37C Cl33C O36C 113.3(10) . . ?
O34C Cl33C O36C 107.7(8) . . ?
O37C Cl33C O35C 109.1(10) . . ?
O34C Cl33C O35C 102.8(9) . . ?
O36C Cl33C O35C 102.0(9) . . ?
O41A Cl38A O42A 109.5(5) . . ?
O41A Cl38A O39A 108.7(6) . . ?
O42A Cl38A O39A 109.7(6) . . ?
O41A Cl38A O40A 109.3(5) . . ?
O42A Cl38A O40A 110.0(5) . . ?
O39A Cl38A O40A 109.8(6) . . ?
O40B Cl38B O41B 109.9(5) . . ?
O40B Cl38B O42B 109.0(4) . . ?
O41B Cl38B O42B 109.7(5) . . ?
O40B Cl38B O39B 110.2(6) . . ?
O41B Cl38B O39B 108.7(6) . . ?
O42B Cl38B O39B 109.3(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
Fe1A O19A 1.902(4) . ?
Fe1A O27A 1.923(3) . ?
Fe1A N2A 2.103(4) . ?
Fe1A N11A 2.115(4) . ?
Fe1A N5A 2.180(5) . ?
Fe1A N8A 2.230(5) . ?
N2A C12A 1.294(6) . ?
N2A C3A 1.479(7) . ?
C3A C4A 1.530(8) . ?
C4A N5A 1.486(9) . ?
N5A C6A 1.498(8) . ?
C6A C7A 1.432(13) . ?
C7A N8A 1.527(11) . ?
N8A C9A 1.510(11) . ?
C9A C10A 1.519(9) . ?
C10A N11A 1.489(6) . ?
N11A C20A 1.288(7) . ?
C12A C13A 1.425(7) . ?
C13A C14A 1.412(8) . ?
C13A C18A 1.419(8) . ?
C14A O19A 1.339(7) . ?
C14A C15A 1.401(9) . ?
C15A C16A 1.396(11) . ?
C16A C17A 1.408(10) . ?
C17A C18A 1.373(9) . ?
C20A C21A 1.447(6) . ?
C21A C26A 1.418(7) . ?
C21A C22A 1.438(6) . ?
C22A O27A 1.324(6) . ?
C22A C23A 1.419(6) . ?
C23A C24A 1.388(7) . ?
C24A C25A 1.414(7) . ?
C25A C26A 1.374(7) . ?
Fe1B O27B 1.884(4) . ?
Fe1B O19B 1.886(3) . ?
Fe1B N11B 1.948(4) . ?
Fe1B N2B 1.950(5) . ?
Fe1B N8B 2.020(5) . ?
Fe1B N5B 2.026(5) . ?
N2B C12B 1.297(8) . ?
N2B C3B 1.492(8) . ?
C3B C4B 1.527(10) . ?
C4B N5B 1.495(10) . ?
N5B C6B 1.491(10) . ?
C6B C7B 1.530(10) . ?
C7B N8B 1.506(7) . ?
N8B C9B 1.488(9) . ?
C9B C10B 1.528(7) . ?
C10B N11B 1.494(6) . ?
N11B C20B 1.292(6) . ?
C12B C13B 1.440(9) . ?
C13B C18B 1.412(8) . ?
C13B C14B 1.420(8) . ?
C14B O19B 1.330(6) . ?
C14B C15B 1.421(7) . ?
C15B C16B 1.390(8) . ?
C16B C17B 1.389(12) . ?
C17B C18B 1.369(12) . ?
C20B C21B 1.446(6) . ?
C21B C26B 1.415(7) . ?
C21B C22B 1.426(7) . ?
C22B O27B 1.327(7) . ?
C22B C23B 1.426(8) . ?
C23B C24B 1.377(11) . ?
C24B C25B 1.390(11) . ?
C25B C26B 1.387(7) . ?
Fe1C O19C 1.915(13) . ?
Fe1C O27C 1.983(6) . ?
Fe1C N2C 2.136(8) . ?
Fe1C N11C 2.138(8) . ?
Fe1C N5C 2.181(7) . ?
Fe1C N8C 2.202(8) . ?
N2C C12C 1.302(10) . ?
N2C C3C 1.488(10) . ?
C3C C4C 1.522(10) . ?
C4C N5C 1.486(10) . ?
N5C C6C 1.493(11) . ?
C6C C7C 1.557(12) . ?
C7C N8C 1.507(11) . ?
N8C C9C 1.483(10) . ?
C9C C10C 1.530(11) . ?
C10C N11C 1.467(11) . ?
N11C C20C 1.303(11) . ?
C12C C13C 1.461(8) . ?
C13C C14C 1.3900 . ?
C13C C18C 1.3900 . ?
C14C O19C 1.370(10) . ?
C14C C15C 1.3900 . ?
C15C C16C 1.3900 . ?
C16C C17C 1.3900 . ?
C17C C18C 1.3900 . ?
C20C C21C 1.478(8) . ?
C21C C22C 1.3900 . ?
C21C C26C 1.3900 . ?
C22C O27C 1.191(8) . ?
C22C C23C 1.3900 . ?
C23C C24C 1.3900 . ?
C24C C25C 1.3900 . ?
C25C C26C 1.3900 . ?
Fe1D O19D 1.916(13) . ?
Fe1D O27D 1.926(7) . ?
Fe1D N2D 1.943(8) . ?
Fe1D N11D 1.957(8) . ?
Fe1D N5D 2.032(9) . ?
Fe1D N8D 2.037(8) . ?
N2D C12D 1.293(10) . ?
N2D C3D 1.471(10) . ?
C3D C4D 1.555(12) . ?
C4D N5D 1.485(11) . ?
N5D C6D 1.474(12) . ?
C6D C7D 1.513(12) . ?
C7D N8D 1.481(11) . ?
N8D C9D 1.490(11) . ?
C9D C10D 1.521(11) . ?
C10D N11D 1.496(10) . ?
N11D C20D 1.302(10) . ?
C12D C13D 1.476(8) . ?
C13D C14D 1.3900 . ?
C13D C18D 1.3900 . ?
C14D O19D 1.372(9) . ?
C14D C15D 1.3900 . ?
C15D C16D 1.3900 . ?
C16D C17D 1.3900 . ?
C17D C18D 1.3900 . ?
C20D C21D 1.477(9) . ?
C21D C22D 1.3900 . ?
C21D C26D 1.3900 . ?
C22D O27D 1.255(8) . ?
C22D C23D 1.3900 . ?
C23D C24D 1.3900 . ?
C24D C25D 1.3900 . ?
C25D C26D 1.3900 . ?
Cl28A O31A 1.451(12) . ?
Cl28A O30A 1.452(10) . ?
Cl28A O29A 1.454(11) . ?
Cl28A O32A 1.457(12) . ?
Cl28B O30B 1.417(12) . ?
Cl28B O31B 1.428(13) . ?
Cl28B O32B 1.447(13) . ?
Cl28B O29B 1.464(10) . ?
Cl33A O35A 1.346(11) . ?
Cl33A O36A 1.475(10) . ?
Cl33A O37A 1.510(10) . ?
Cl33A O34A 1.523(10) . ?
Cl33B O36B 1.426(12) . ?
Cl33B O37B 1.434(11) . ?
Cl33B O34B 1.460(11) . ?
Cl33B O35B 1.487(11) . ?
Cl33C O37C 1.351(12) . ?
Cl33C O34C 1.433(11) . ?
Cl33C O36C 1.498(12) . ?
Cl33C O35C 1.554(13) . ?
Cl38A O41A 1.445(8) . ?
Cl38A O42A 1.454(7) . ?
Cl38A O39A 1.454(9) . ?
Cl38A O40A 1.462(7) . ?
Cl38B O40B 1.447(7) . ?
Cl38B O41B 1.450(8) . ?
Cl38B O42B 1.453(7) . ?
Cl38B O39B 1.457(9) . ?
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
N5A H5A O32A 0.93 2.26 3.120(12) 153.9 .
N5A H5A O32B 0.93 2.53 3.345(14) 146.9 .
N8A H8A O35A 0.93 2.37 3.133(14) 139.1 .
N8A H8A O35B 0.93 2.58 3.189(13) 123.8 .
N8A H8A O35C 0.93 2.47 3.345(17) 156.1 .
N5B H5B O29A 0.93 2.04 2.871(11) 147.2 .
N5B H5B O29B 0.93 2.32 3.157(11) 149.3 .
N8B H8B O39A 0.93 2.26 3.187(14) 172.8 4_576
N8B H8B O39B 0.93 2.15 3.016(12) 155.1 4_576
N5C H5C O30A 0.93 2.21 3.023(10) 145.5 .
N5C H5C O31A 0.93 2.44 3.094(12) 127.8 .
N8C H8C O42A 0.93 2.15 3.060(11) 167.3 .
N5D H5D O30A 0.93 2.41 3.186(11) 141.2 .
N5D H5D O31B 0.93 2.27 3.101(16) 148.4 .
N8D H8D O42B 0.93 2.15 2.956(10) 144.8 .
