#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/00/2230030.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2230030
loop_
_publ_author_name
'Wu, Gui-Ling'
'Ou, Chun-Ping'
'Wang, Feng'
'Zhang, Jian-Ming'
'Lan, She-Min'
_publ_section_title
;
 [N,N,N',N'-Tetrakis(benzimidazol-2-ylmethyl)cyclohexane-1,2-trans-diamine]iron(II)
 bis(perchlorate) methanol solvate
;
_journal_coeditor_code           HY2418
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m531
_journal_paper_doi               10.1107/S1600536811011810
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe (C38 H38 N10)] (Cl O4)2, C H4 O'
_chemical_formula_moiety         'C38 H38 Fe N10 2+, 2(Cl O4 -), C H4 O'
_chemical_formula_sum            'C39 H42 Cl2 Fe N10 O9'
_chemical_formula_weight         921.58
_chemical_name_systematic
;
[N,N,N',N'-Tetrakis(benzimidazol-2-ylmethyl)cyclohexane-
1,2-trans-diamine]iron(II) bis(perchlorate) methanol solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.1750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3867(6)
_cell_length_b                   15.9145(6)
_cell_length_c                   18.8218(8)
_cell_measurement_reflns_used    8487
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.39
_cell_volume                     4196.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21311
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.534
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         7369
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1022P)²+2.0578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1756
_reflns_number_gt                5765
_reflns_number_total             7369
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            hy2418.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2230030
_cod_database_fobs_code          2230030
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.49217(3) 0.51266(3) 0.25944(3) 0.03221(18) Uani d . 1 . .
N N1 0.40904(18) 0.63557(16) 0.22008(16) 0.0340(6) Uani d . 1 . .
N N2 0.59753(19) 0.61865(17) 0.31077(17) 0.0367(7) Uani d . 1 . .
N N3 0.5240(2) 0.53017(17) 0.15388(17) 0.0387(7) Uani d . 1 . .
N N4 0.5194(2) 0.61519(17) 0.06081(16) 0.0378(7) Uani d . 1 . .
H H4A 0.5027 0.6569 0.0317 0.045 Uiso calc R 1 . .
N N5 0.35367(19) 0.46902(17) 0.21018(16) 0.0357(6) Uani d . 1 . .
N N6 0.2082(2) 0.50488(18) 0.15204(17) 0.0399(7) Uani d . 1 . .
H H6A 0.1577 0.5350 0.1380 0.048 Uiso calc R 1 . .
N N7 0.62225(19) 0.45068(17) 0.29869(16) 0.0370(7) Uani d . 1 . .
N N8 0.7795(2) 0.4561(2) 0.33400(18) 0.0455(8) Uani d . 1 . .
H H8A 0.8364 0.4764 0.3434 0.055 Uiso calc R 1 . .
N N9 0.4597(2) 0.52468(17) 0.36472(17) 0.0389(7) Uani d . 1 . .
N N10 0.4732(2) 0.60837(17) 0.45995(16) 0.0418(7) Uani d . 1 . .
H H10A 0.4973 0.6451 0.4925 0.050 Uiso calc R 1 . .
C C1 0.4544(2) 0.7063(2) 0.2673(2) 0.0377(8) Uani d . 1 . .
H H1A 0.4429 0.6957 0.3159 0.045 Uiso calc R 1 . .
C C2 0.4124(3) 0.7932(2) 0.2440(3) 0.0510(10) Uani d . 1 . .
H H2A 0.348(3) 0.795(3) 0.251(3) 0.066(13) Uiso d . 1 . .
H H2B 0.407(3) 0.800(3) 0.196(3) 0.061(14) Uiso d . 1 . .
C C3 0.4708(3) 0.8639(2) 0.2853(3) 0.0591(11) Uani d . 1 . .
H H3A 0.4433 0.9174 0.2666 0.071 Uiso calc R 1 . .
H H3B 0.4694 0.8605 0.3365 0.071 Uiso calc R 1 . .
C C4 0.5723(3) 0.8592(2) 0.2776(3) 0.0580(11) Uani d . 1 . .
H H4B 0.6082 0.9065 0.3024 0.070 Uiso calc R 1 . .
H H4C 0.5739 0.8622 0.2264 0.070 Uiso calc R 1 . .
C C5 0.6177(3) 0.7774(2) 0.3101(3) 0.0535(10) Uani d . 1 . .
H H5A 0.6826 0.7746 0.3037 0.064 Uiso calc R 1 . .
H H5B 0.6203 0.7770 0.3620 0.064 Uiso calc R 1 . .
C C6 0.5629(2) 0.7006(2) 0.2751(2) 0.0379(8) Uani d . 1 . .
H H6B 0.5729 0.6976 0.2254 0.045 Uiso calc R 1 . .
C C7 0.4096(3) 0.6477(2) 0.1418(2) 0.0396(8) Uani d . 1 . .
H H7A 0.350(2) 0.6305(19) 0.1137(19) 0.040(10) Uiso d . 1 . .
H H7B 0.416(2) 0.705(2) 0.131(2) 0.040(10) Uiso d . 1 . .
C C8 0.4854(2) 0.5975(2) 0.11997(19) 0.0349(7) Uani d . 1 . .
C C9 0.5883(2) 0.5004(2) 0.1148(2) 0.0389(8) Uani d . 1 . .
C C10 0.6475(3) 0.4303(2) 0.1245(2) 0.0509(10) Uani d . 1 . .
H H10B 0.6492 0.3930 0.1628 0.061 Uiso calc R 1 . .
C C11 0.7036(3) 0.4184(3) 0.0751(2) 0.0577(11) Uani d . 1 . .
H H11A 0.7429 0.3714 0.0797 0.069 Uiso calc R 1 . .
C C12 0.7031(3) 0.4747(3) 0.0187(2) 0.0533(10) Uani d . 1 . .
H H12A 0.7443 0.4656 -0.0121 0.064 Uiso calc R 1 . .
C C13 0.6443(3) 0.5431(2) 0.0068(2) 0.0466(9) Uani d . 1 . .
H H13A 0.6437 0.5801 -0.0316 0.056 Uiso calc R 1 . .
C C14 0.5858(2) 0.5544(2) 0.0551(2) 0.0366(8) Uani d . 1 . .
C C15 0.3110(2) 0.6161(2) 0.2272(2) 0.0386(8) Uani d . 1 . .
H H15A 0.2659 0.6559 0.1994 0.046 Uiso calc R 1 . .
H H15B 0.3071 0.6187 0.2779 0.046 Uiso calc R 1 . .
C C16 0.2893(2) 0.5288(2) 0.1979(2) 0.0369(8) Uani d . 1 . .
C C17 0.3114(2) 0.4004(2) 0.1689(2) 0.0385(8) Uani d . 1 . .
C C18 0.3487(3) 0.3210(2) 0.1593(2) 0.0522(10) Uani d . 1 . .
H H18A 0.4093 0.3049 0.1848 0.063 Uiso calc R 1 . .
C C19 0.2916(3) 0.2680(3) 0.1104(3) 0.0653(12) Uani d . 1 . .
H H19A 0.3138 0.2146 0.1028 0.078 Uiso calc R 1 . .
C C20 0.2023(3) 0.2922(3) 0.0723(3) 0.0657(13) Uani d . 1 . .
H H20A 0.1666 0.2550 0.0388 0.079 Uiso calc R 1 . .
C C21 0.1638(3) 0.3692(3) 0.0818(2) 0.0561(11) Uani d . 1 . .
H H21A 0.1030 0.3845 0.0562 0.067 Uiso calc R 1 . .
C C22 0.2201(2) 0.4226(2) 0.1312(2) 0.0427(9) Uani d . 1 . .
C C23 0.6903(2) 0.5920(2) 0.2965(2) 0.0427(8) Uani d . 1 . .
H H23A 0.7424 0.6207 0.3293 0.051 Uiso calc R 1 . .
H H23B 0.6928 0.6053 0.2467 0.051 Uiso calc R 1 . .
C C24 0.6979(2) 0.4993(2) 0.3088(2) 0.0398(8) Uani d . 1 . .
C C25 0.6562(3) 0.3702(2) 0.3196(2) 0.0391(8) Uani d . 1 . .
C C26 0.6065(3) 0.2960(2) 0.3245(2) 0.0521(10) Uani d . 1 . .
H H26A 0.5403 0.2936 0.3102 0.063 Uiso calc R 1 . .
C C27 0.6593(3) 0.2266(3) 0.3514(3) 0.0649(12) Uani d . 1 . .
H H27A 0.6284 0.1760 0.3549 0.078 Uiso calc R 1 . .
C C28 0.7582(4) 0.2303(3) 0.3735(3) 0.0711(14) Uani d . 1 . .
H H28A 0.7916 0.1822 0.3923 0.085 Uiso calc R 1 . .
C C29 0.8079(3) 0.3027(3) 0.3685(3) 0.0607(12) Uani d . 1 . .
H H29A 0.8741 0.3045 0.3824 0.073 Uiso calc R 1 . .
C C30 0.7551(3) 0.3730(2) 0.3420(2) 0.0438(9) Uani d . 1 . .
C C31 0.6018(2) 0.6166(2) 0.3898(2) 0.0409(8) Uani d . 1 . .
H H31A 0.6125 0.6730 0.4096 0.049 Uiso calc R 1 . .
H H31B 0.6549 0.5817 0.4140 0.049 Uiso calc R 1 . .
C C32 0.5113(2) 0.5826(2) 0.4044(2) 0.0379(8) Uani d . 1 . .
C C33 0.3809(3) 0.5110(2) 0.3957(2) 0.0398(8) Uani d . 1 . .
C C34 0.3042(3) 0.4574(3) 0.3759(2) 0.0539(10) Uani d . 1 . .
H H34A 0.2993 0.4199 0.3374 0.065 Uiso calc R 1 . .
C C35 0.2348(3) 0.4618(3) 0.4160(3) 0.0653(12) Uani d . 1 . .
H H35A 0.1823 0.4261 0.4043 0.078 Uiso calc R 1 . .
C C36 0.2417(3) 0.5179(3) 0.4731(3) 0.0636(12) Uani d . 1 . .
H H36A 0.1923 0.5203 0.4975 0.076 Uiso calc R 1 . .
C C37 0.3185(3) 0.5701(3) 0.4948(2) 0.0542(10) Uani d . 1 . .
H H37A 0.3234 0.6067 0.5340 0.065 Uiso calc R 1 . .
C C38 0.3891(3) 0.5654(2) 0.4551(2) 0.0407(8) Uani d . 1 . .
Cl Cl1 0.55488(10) 0.17228(8) 0.01931(8) 0.0758(4) Uani d . 1 . .
O O1 0.5176(5) 0.2430(3) 0.0429(3) 0.141(2) Uani d . 1 . .
O O2 0.6396(4) 0.1476(4) 0.0605(3) 0.153(2) Uani d . 1 . .
O O3 0.4884(4) 0.1073(3) 0.0204(3) 0.155(2) Uani d . 1 . .
O O4 0.5571(4) 0.1862(3) -0.0548(3) 0.1265(18) Uani d . 1 . .
Cl Cl2 0.4081(5) 0.1971(4) 0.4315(5) 0.064(2) Uani d PD 0.461(14) A 1
O O5 0.3219(10) 0.1788(13) 0.4499(11) 0.124(7) Uani d PD 0.461(14) A 1
O O6 0.4447(13) 0.1189(8) 0.4236(10) 0.113(7) Uani d PD 0.461(14) A 1
O O7 0.3795(11) 0.2458(9) 0.3656(7) 0.164(7) Uani d PD 0.461(14) A 1
O O8 0.4841(6) 0.2349(7) 0.4747(8) 0.107(6) Uani d PD 0.461(14) A 1
Cl Cl2' 0.4056(7) 0.1978(6) 0.4416(6) 0.088(3) Uani d P 0.539(14) A 2
O O5' 0.3123(10) 0.2126(13) 0.4188(11) 0.132(6) Uani d P 0.539(14) A 2
O O6' 0.4301(11) 0.1350(10) 0.3880(10) 0.111(6) Uani d P 0.539(14) A 2
O O7' 0.4525(10) 0.2711(7) 0.4260(7) 0.119(5) Uani d P 0.539(14) A 2
O O8' 0.4341(9) 0.1893(8) 0.5185(5) 0.132(5) Uani d P 0.539(14) A 2
O O1S 0.9648(3) 0.5167(3) 0.3479(3) 0.0902(12) Uani d . 1 . .
H H1S 0.9747 0.5408 0.3956 0.135 Uiso d R 1 . .
C C1S 0.9867(6) 0.5786(5) 0.3004(5) 0.137(3) Uani d . 1 . .
H H1SA 1.0452 0.5637 0.2872 0.205 Uiso d R 1 . .
H H1SB 0.9942 0.6323 0.3242 0.205 Uiso d R 1 . .
H H1SC 0.9367 0.5828 0.2570 0.205 Uiso d R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N7 Fe1 N5 . . 132.58(11) ?
N7 Fe1 N9 . . 94.65(11) ?
N5 Fe1 N9 . . 93.02(11) ?
N7 Fe1 N3 . . 91.46(11) ?
N5 Fe1 N3 . . 90.87(11) ?
N9 Fe1 N3 . . 167.46(11) ?
N7 Fe1 N1 . . 149.54(10) ?
N5 Fe1 N1 . . 76.80(10) ?
N9 Fe1 N1 . . 90.85(10) ?
N3 Fe1 N1 . . 78.43(10) ?
N7 Fe1 N2 . . 75.51(10) ?
N5 Fe1 N2 . . 151.68(10) ?
N9 Fe1 N2 . . 79.05(11) ?
N3 Fe1 N2 . . 91.94(11) ?
N1 Fe1 N2 . . 76.19(10) ?
C15 N1 C7 . . 109.7(3) ?
C15 N1 C1 . . 113.7(3) ?
C7 N1 C1 . . 113.1(3) ?
C15 N1 Fe1 . . 103.09(19) ?
C7 N1 Fe1 . . 107.84(19) ?
C1 N1 Fe1 . . 108.79(19) ?
C31 N2 C23 . . 110.2(3) ?
C31 N2 C6 . . 113.8(3) ?
C23 N2 C6 . . 112.9(3) ?
C31 N2 Fe1 . . 106.03(19) ?
C23 N2 Fe1 . . 104.2(2) ?
C6 N2 Fe1 . . 109.06(19) ?
C8 N3 C9 . . 106.4(3) ?
C8 N3 Fe1 . . 113.6(2) ?
C9 N3 Fe1 . . 138.6(2) ?
C8 N4 C14 . . 107.9(3) ?
C8 N4 H4A . . 126.1 ?
C14 N4 H4A . . 126.1 ?
C16 N5 C17 . . 105.6(3) ?
C16 N5 Fe1 . . 113.3(2) ?
C17 N5 Fe1 . . 138.4(2) ?
C16 N6 C22 . . 107.7(3) ?
C16 N6 H6A . . 126.1 ?
C22 N6 H6A . . 126.1 ?
C24 N7 C25 . . 105.9(3) ?
C24 N7 Fe1 . . 114.7(2) ?
C25 N7 Fe1 . . 139.3(2) ?
C24 N8 C30 . . 107.6(3) ?
C24 N8 H8A . . 126.2 ?
C30 N8 H8A . . 126.2 ?
C32 N9 C33 . . 106.2(3) ?
C32 N9 Fe1 . . 112.1(2) ?
C33 N9 Fe1 . . 137.3(3) ?
C32 N10 C38 . . 107.7(3) ?
C32 N10 H10A . . 126.2 ?
C38 N10 H10A . . 126.2 ?
N1 C1 C2 . . 114.9(3) ?
N1 C1 C6 . . 108.1(3) ?
C2 C1 C6 . . 113.9(3) ?
N1 C1 H1A . . 106.5 ?
C2 C1 H1A . . 106.5 ?
C6 C1 H1A . . 106.5 ?
C3 C2 C1 . . 112.9(4) ?
C3 C2 H2A . . 110(3) ?
C1 C2 H2A . . 108(3) ?
C3 C2 H2B . . 110(3) ?
C1 C2 H2B . . 110(3) ?
H2A C2 H2B . . 105(4) ?
C4 C3 C2 . . 110.6(3) ?
C4 C3 H3A . . 109.5 ?
C2 C3 H3A . . 109.5 ?
C4 C3 H3B . . 109.5 ?
C2 C3 H3B . . 109.5 ?
H3A C3 H3B . . 108.1 ?
C3 C4 C5 . . 109.9(3) ?
C3 C4 H4B . . 109.7 ?
C5 C4 H4B . . 109.7 ?
C3 C4 H4C . . 109.7 ?
C5 C4 H4C . . 109.7 ?
H4B C4 H4C . . 108.2 ?
C6 C5 C4 . . 112.4(3) ?
C6 C5 H5A . . 109.1 ?
C4 C5 H5A . . 109.1 ?
C6 C5 H5B . . 109.1 ?
C4 C5 H5B . . 109.1 ?
H5A C5 H5B . . 107.8 ?
N2 C6 C5 . . 114.8(3) ?
N2 C6 C1 . . 108.7(3) ?
C5 C6 C1 . . 114.2(3) ?
N2 C6 H6B . . 106.2 ?
C5 C6 H6B . . 106.2 ?
C1 C6 H6B . . 106.2 ?
C8 C7 N1 . . 112.0(3) ?
C8 C7 H7A . . 109(2) ?
N1 C7 H7A . . 108(2) ?
C8 C7 H7B . . 110(2) ?
N1 C7 H7B . . 111(2) ?
H7A C7 H7B . . 107(3) ?
N3 C8 N4 . . 112.5(3) ?
N3 C8 C7 . . 124.4(3) ?
N4 C8 C7 . . 123.1(3) ?
C10 C9 N3 . . 131.8(4) ?
C10 C9 C14 . . 119.8(3) ?
N3 C9 C14 . . 108.4(3) ?
C11 C10 C9 . . 117.3(4) ?
C11 C10 H10B . . 121.3 ?
C9 C10 H10B . . 121.3 ?
C10 C11 C12 . . 121.7(4) ?
C10 C11 H11A . . 119.1 ?
C12 C11 H11A . . 119.1 ?
C13 C12 C11 . . 122.3(4) ?
C13 C12 H12A . . 118.8 ?
C11 C12 H12A . . 118.8 ?
C12 C13 C14 . . 116.3(4) ?
C12 C13 H13A . . 121.8 ?
C14 C13 H13A . . 121.8 ?
N4 C14 C13 . . 132.6(3) ?
N4 C14 C9 . . 104.9(3) ?
C13 C14 C9 . . 122.4(3) ?
N1 C15 C16 . . 106.5(3) ?
N1 C15 H15A . . 110.4 ?
C16 C15 H15A . . 110.4 ?
N1 C15 H15B . . 110.4 ?
C16 C15 H15B . . 110.4 ?
H15A C15 H15B . . 108.6 ?
N5 C16 N6 . . 112.6(3) ?
N5 C16 C15 . . 121.8(3) ?
N6 C16 C15 . . 125.3(3) ?
C22 C17 N5 . . 109.1(3) ?
C22 C17 C18 . . 120.7(3) ?
N5 C17 C18 . . 130.2(3) ?
C19 C18 C17 . . 116.8(4) ?
C19 C18 H18A . . 121.6 ?
C17 C18 H18A . . 121.6 ?
C18 C19 C20 . . 121.4(4) ?
C18 C19 H19A . . 119.3 ?
C20 C19 H19A . . 119.3 ?
C21 C20 C19 . . 122.6(4) ?
C21 C20 H20A . . 118.7 ?
C19 C20 H20A . . 118.7 ?
C20 C21 C22 . . 116.4(4) ?
C20 C21 H21A . . 121.8 ?
C22 C21 H21A . . 121.8 ?
C21 C22 C17 . . 122.0(4) ?
C21 C22 N6 . . 132.9(4) ?
C17 C22 N6 . . 105.0(3) ?
N2 C23 C24 . . 107.0(3) ?
N2 C23 H23A . . 110.3 ?
C24 C23 H23A . . 110.3 ?
N2 C23 H23B . . 110.3 ?
C24 C23 H23B . . 110.3 ?
H23A C23 H23B . . 108.6 ?
N7 C24 N8 . . 112.2(3) ?
N7 C24 C23 . . 122.0(3) ?
N8 C24 C23 . . 125.8(3) ?
C30 C25 C26 . . 120.8(3) ?
C30 C25 N7 . . 108.9(3) ?
C26 C25 N7 . . 130.1(3) ?
C27 C26 C25 . . 117.2(4) ?
C27 C26 H26A . . 121.4 ?
C25 C26 H26A . . 121.4 ?
C26 C27 C28 . . 121.4(4) ?
C26 C27 H27A . . 119.3 ?
C28 C27 H27A . . 119.3 ?
C29 C28 C27 . . 121.9(4) ?
C29 C28 H28A . . 119.1 ?
C27 C28 H28A . . 119.1 ?
C28 C29 C30 . . 117.0(4) ?
C28 C29 H29A . . 121.5 ?
C30 C29 H29A . . 121.5 ?
C29 C30 N8 . . 132.9(4) ?
C29 C30 C25 . . 121.7(4) ?
N8 C30 C25 . . 105.4(3) ?
N2 C31 C32 . . 110.9(3) ?
N2 C31 H31A . . 109.5 ?
C32 C31 H31A . . 109.5 ?
N2 C31 H31B . . 109.5 ?
C32 C31 H31B . . 109.5 ?
H31A C31 H31B . . 108.0 ?
N9 C32 N10 . . 112.4(3) ?
N9 C32 C31 . . 123.8(3) ?
N10 C32 C31 . . 123.9(3) ?
C34 C33 C38 . . 121.1(3) ?
C34 C33 N9 . . 131.1(3) ?
C38 C33 N9 . . 107.8(3) ?
C33 C34 C35 . . 117.1(4) ?
C33 C34 H34A . . 121.4 ?
C35 C34 H34A . . 121.4 ?
C36 C35 C34 . . 121.5(4) ?
C36 C35 H35A . . 119.2 ?
C34 C35 H35A . . 119.2 ?
C37 C36 C35 . . 122.3(4) ?
C37 C36 H36A . . 118.9 ?
C35 C36 H36A . . 118.9 ?
C36 C37 C38 . . 116.4(4) ?
C36 C37 H37A . . 121.8 ?
C38 C37 H37A . . 121.8 ?
N10 C38 C37 . . 132.5(4) ?
N10 C38 C33 . . 105.9(3) ?
C37 C38 C33 . . 121.5(4) ?
O2 Cl1 O1 . . 115.1(4) ?
O2 Cl1 O3 . . 107.8(4) ?
O1 Cl1 O3 . . 106.4(4) ?
O2 Cl1 O4 . . 113.0(3) ?
O1 Cl1 O4 . . 106.9(3) ?
O3 Cl1 O4 . . 107.2(3) ?
O8 Cl2 O6 . . 101.0(9) ?
O8 Cl2 O5 . . 126.2(13) ?
O6 Cl2 O5 . . 102.8(11) ?
O8 Cl2 O7 . . 108.3(8) ?
O6 Cl2 O7 . . 115.9(11) ?
O5 Cl2 O7 . . 103.3(8) ?
O5' Cl2' O7' . . 106.4(14) ?
O5' Cl2' O8' . . 112.4(12) ?
O7' Cl2' O8' . . 104.5(11) ?
O5' Cl2' O6' . . 105.8(12) ?
O7' Cl2' O6' . . 102.2(10) ?
O8' Cl2' O6' . . 123.9(11) ?
C1S O1S H1S . . 107.9 ?
O1S C1S H1SA . . 109.1 ?
O1S C1S H1SB . . 110.0 ?
H1SA C1S H1SB . . 109.2 ?
O1S C1S H1SC . . 110.7 ?
H1SA C1S H1SC . . 109.2 ?
H1SB C1S H1SC . . 108.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 N7 . 2.095(3) ?
Fe1 N5 . 2.114(3) ?
Fe1 N9 . 2.145(3) ?
Fe1 N3 . 2.156(3) ?
Fe1 N1 . 2.324(3) ?
Fe1 N2 . 2.326(3) ?
N1 C15 . 1.479(4) ?
N1 C7 . 1.488(4) ?
N1 C1 . 1.489(4) ?
N2 C31 . 1.475(5) ?
N2 C23 . 1.482(4) ?
N2 C6 . 1.499(4) ?
N3 C8 . 1.305(4) ?
N3 C9 . 1.390(4) ?
N4 C8 . 1.344(4) ?
N4 C14 . 1.382(4) ?
N4 H4A . 0.8600 ?
N5 C16 . 1.312(4) ?
N5 C17 . 1.397(4) ?
N6 C16 . 1.339(4) ?
N6 C22 . 1.389(4) ?
N6 H6A . 0.8600 ?
N7 C24 . 1.314(5) ?
N7 C25 . 1.396(4) ?
N8 C24 . 1.350(4) ?
N8 C30 . 1.385(5) ?
N8 H8A . 0.8600 ?
N9 C32 . 1.305(4) ?
N9 C33 . 1.405(4) ?
N10 C32 . 1.350(5) ?
N10 C38 . 1.375(5) ?
N10 H10A . 0.8600 ?
C1 C2 . 1.532(5) ?
C1 C6 . 1.537(5) ?
C1 H1A . 0.9800 ?
C2 C3 . 1.510(6) ?
C2 H2A . 0.97(5) ?
C2 H2B . 0.90(5) ?
C3 C4 . 1.503(6) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.521(6) ?
C4 H4B . 0.9700 ?
C4 H4C . 0.9700 ?
C5 C6 . 1.521(5) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 H6B . 0.9800 ?
C7 C8 . 1.483(5) ?
C7 H7A . 0.94(3) ?
C7 H7B . 0.94(4) ?
C9 C10 . 1.390(5) ?
C9 C14 . 1.409(5) ?
C10 C11 . 1.375(6) ?
C10 H10B . 0.9300 ?
C11 C12 . 1.389(6) ?
C11 H11A . 0.9300 ?
C12 C13 . 1.365(6) ?
C12 H12A . 0.9300 ?
C13 C14 . 1.384(5) ?
C13 H13A . 0.9300 ?
C15 C16 . 1.500(5) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C17 C22 . 1.388(5) ?
C17 C18 . 1.401(5) ?
C18 C19 . 1.374(6) ?
C18 H18A . 0.9300 ?
C19 C20 . 1.376(6) ?
C19 H19A . 0.9300 ?
C20 C21 . 1.372(6) ?
C20 H20A . 0.9300 ?
C21 C22 . 1.379(5) ?
C21 H21A . 0.9300 ?
C23 C24 . 1.495(5) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C25 C30 . 1.389(5) ?
C25 C26 . 1.394(5) ?
C26 C27 . 1.369(6) ?
C26 H26A . 0.9300 ?
C27 C28 . 1.389(7) ?
C27 H27A . 0.9300 ?
C28 C29 . 1.371(6) ?
C28 H28A . 0.9300 ?
C29 C30 . 1.380(5) ?
C29 H29A . 0.9300 ?
C31 C32 . 1.493(5) ?
C31 H31A . 0.9700 ?
C31 H31B . 0.9700 ?
C33 C34 . 1.376(5) ?
C33 C38 . 1.398(5) ?
C34 C35 . 1.383(6) ?
C34 H34A . 0.9300 ?
C35 C36 . 1.383(7) ?
C35 H35A . 0.9300 ?
C36 C37 . 1.369(6) ?
C36 H36A . 0.9300 ?
C37 C38 . 1.394(5) ?
C37 H37A . 0.9300 ?
Cl1 O2 . 1.346(5) ?
Cl1 O1 . 1.364(5) ?
Cl1 O3 . 1.413(5) ?
Cl1 O4 . 1.421(5) ?
Cl2 O8 . 1.347(8) ?
Cl2 O6 . 1.373(9) ?
Cl2 O5 . 1.392(9) ?
Cl2 O7 . 1.441(9) ?
Cl2' O5' . 1.333(15) ?
Cl2' O7' . 1.411(12) ?
Cl2' O8' . 1.418(14) ?
Cl2' O6' . 1.517(15) ?
O1S C1S . 1.414(8) ?
O1S H1S . 0.9556 ?
C1S H1SA . 0.9600 ?
C1S H1SB . 0.9600 ?
C1S H1SC . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N4 H4A O1 3_665 0.86 2.10 2.952(6) 171 y
N6 H6A O6' 2 0.86 2.02 2.852(15) 162 y
N6 H6A O6 2 0.86 2.13 2.955(16) 162 y
N8 H8A O1S . 0.86 1.94 2.790(5) 170 y
N10 H10A O7' 3_666 0.86 2.04 2.896(10) 176 y
N10 H10A O8 3_666 0.86 2.01 2.787(12) 150 y
O1S H1S O3 2_655 0.96 1.88 2.813(6) 166 y
C7 H7B O4 3_665 0.94(4) 2.34(4) 3.202(6) 152(3) y
C23 H23A O2 2_655 0.97 2.40 3.318(6) 158 y
