#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:33:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179251 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/71/4317112.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_4317112
loop_
_publ_author_name
'Zhaoping Ni'
'Matthew P. Shores'
_publ_section_title
;
 Supramolecular Effects on Anion-Dependent Spin-State Switching Properties
 in Heteroleptic Iron(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10727
_journal_page_last               10735
_journal_paper_doi               10.1021/ic102004c
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         '2(C22 H36 Fe N10), C O, 4(Br)'
_chemical_formula_sum            'C45 H72 Br4 Fe2 N20 O'
_chemical_formula_weight         1340.53
_chemical_name_systematic
; 
 ? 
;
_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           'Bruker SHELXTL'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.885(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.7706(7)
_cell_length_b                   9.8001(4)
_cell_length_c                   18.4582(8)
_cell_measurement_reflns_used    9779
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.208
_cell_measurement_theta_min      2.568
_cell_volume                     2743.8(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39483
_diffrn_reflns_theta_full        33.22
_diffrn_reflns_theta_max         33.22
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    3.496
_exptl_absorpt_correction_T_max  0.5121
_exptl_absorpt_correction_T_min  0.2909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.197
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         10468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0382P)²+5.4210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                8364
_reflns_number_total             10468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102004c_si_002_1.cif
_cod_data_source_block           1b-LT
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4317112
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
Fe1 Fe 0.249915(18) 0.82484(3) 0.309039(15) 0.01635(6) Uani 1 1 d . A .
N1 N 0.37618(12) 0.78440(18) 0.36191(10) 0.0212(3) Uani 1 1 d . A .
N2 N 0.48606(15) 0.6158(2) 0.37334(13) 0.0374(5) Uani 1 1 d . A .
H2A H 0.5000 0.5381 0.3556 0.045 Uiso 1 1 calc R . .
N3 N 0.37291(13) 0.4963(2) 0.24301(11) 0.0274(4) Uani 1 1 d . . .
H3A H 0.4193 0.4494 0.2680 0.033 Uiso 0.726(12) 1 calc PR A 1
H3B H 0.4288 0.4726 0.2553 0.033 Uiso 0.274(12) 1 d PR A 2
N4 N 0.26533(11) 0.65122(18) 0.25866(9) 0.0188(3) Uani 1 1 d . . .
N5 N 0.20519(11) 0.73723(18) 0.38821(9) 0.0188(3) Uani 1 1 d . . .
N6 N 0.07547(13) 0.6918(2) 0.42542(10) 0.0258(4) Uani 1 1 d . . .
H6A H 0.0175 0.6890 0.4113 0.031 Uiso 1 1 calc R A .
N7 N -0.01828(12) 0.8049(2) 0.28490(10) 0.0259(4) Uani 1 1 d . . .
H7A H -0.0467 0.7757 0.3168 0.031 Uiso 1 1 calc R . .
N8 N 0.12060(11) 0.83761(18) 0.26228(9) 0.0186(3) Uani 1 1 d . . .
N9 N 0.25544(11) 1.00950(18) 0.35332(9) 0.0195(3) Uani 1 1 d . . .
N10 N 0.28620(11) 0.93175(18) 0.22791(9) 0.0198(3) Uani 1 1 d . . .
H10A H 0.3192 0.8774 0.2053 0.024 Uiso 1 1 calc R A .
H10D H 0.2370 0.9604 0.1916 0.024 Uiso 1 1 calc R . .
Br1 Br 0.145031(16) 0.19542(2) 0.104910(13) 0.02736(6) Uani 1 1 d . . .
Br2 Br 0.449756(15) 0.80318(2) 0.158961(18) 0.03368(7) Uani 1 1 d . . .
C1 C 0.43376(15) 0.8578(3) 0.42616(13) 0.0294(5) Uani 1 1 d . . .
H1A H 0.3970 0.8992 0.4560 0.035 Uiso 0.620(8) 1 calc PR B 1
H1B H 0.4637 0.9327 0.4069 0.035 Uiso 0.620(8) 1 calc PR B 1
H1C H 0.4243 0.9571 0.4181 0.035 Uiso 0.380(8) 1 d PR B 2
H1D H 0.4171 0.8331 0.4725 0.035 Uiso 0.380(8) 1 d PR B 2
C2A C 0.5025(3) 0.7680(4) 0.4770(2) 0.0301(10) Uiso 0.620(8) 1 d P B 1
H2B H 0.5458 0.8263 0.5126 0.036 Uiso 0.620(8) 1 calc PR B 1
H2C H 0.4736 0.7093 0.5069 0.036 Uiso 0.620(8) 1 calc PR B 1
C2B C 0.5250(5) 0.8280(8) 0.4368(4) 0.0377(18) Uiso 0.380(8) 1 d P B 2
H2D H 0.5585 0.8677 0.4855 0.045 Uiso 0.380(8) 1 calc PR B 2
H2E H 0.5446 0.8752 0.3967 0.045 Uiso 0.380(8) 1 calc PR B 2
C3 C 0.54934(17) 0.6811(3) 0.43613(17) 0.0370(6) Uani 1 1 d . . .
H3C H 0.5910 0.7370 0.4172 0.044 Uiso 0.620(8) 1 calc PR B 1
H3D H 0.5835 0.6108 0.4704 0.044 Uiso 0.620(8) 1 calc PR B 1
H3E H 0.6096 0.6722 0.4303 0.044 Uiso 0.380(8) 1 d PR B 2
H3F H 0.5480 0.6372 0.4841 0.044 Uiso 0.380(8) 1 d PR B 2
C4 C 0.40674(14) 0.6717(2) 0.34179(12) 0.0228(4) Uani 1 1 d . . .
C5 C 0.34452(13) 0.6010(2) 0.27734(11) 0.0196(3) Uani 1 1 d . A .
C6A C 0.3280(2) 0.4582(4) 0.1643(2) 0.0267(9) Uiso 0.726(12) 1 d P A 1
H6B H 0.3088 0.3617 0.1622 0.032 Uiso 0.726(12) 1 calc PR A 1
H6C H 0.3694 0.4678 0.1328 0.032 Uiso 0.726(12) 1 calc PR A 1
C6B C 0.3066(6) 0.4229(10) 0.1840(5) 0.029(2) Uiso 0.274(12) 1 d P A 2
H6D H 0.2689 0.3645 0.2060 0.034 Uiso 0.274(12) 1 calc PR A 2
H6E H 0.3348 0.3660 0.1529 0.034 Uiso 0.274(12) 1 calc PR A 2
C7 C 0.24976(17) 0.5485(3) 0.13455(13) 0.0303(5) Uani 1 1 d . . .
H7B H 0.2074 0.5015 0.0924 0.036 Uiso 0.726(12) 1 calc PR A 1
H7C H 0.2691 0.6330 0.1143 0.036 Uiso 0.726(12) 1 calc PR A 1
H7D H 0.2877 0.6227 0.1246 0.036 Uiso 0.274(12) 1 d PR A 2
H7E H 0.2085 0.5172 0.0868 0.036 Uiso 0.274(12) 1 d PR A 2
C8 C 0.20357(15) 0.5864(2) 0.19355(12) 0.0253(4) Uani 1 1 d . A .
H8A H 0.1545 0.6499 0.1714 0.030 Uiso 1 1 calc R . .
H8B H 0.1784 0.5034 0.2102 0.030 Uiso 1 1 calc R . .
C9 C 0.25991(15) 0.6791(2) 0.45889(11) 0.0242(4) Uani 1 1 d . A .
H9A H 0.2850 0.7544 0.4940 0.029 Uiso 1 1 calc R . .
H9B H 0.3096 0.6286 0.4484 0.029 Uiso 1 1 calc R . .
C10 C 0.20916(17) 0.5828(3) 0.49698(13) 0.0310(5) Uani 1 1 d . . .
H10B H 0.1966 0.4965 0.4682 0.037 Uiso 1 1 calc R A .
H10C H 0.2456 0.5613 0.5485 0.037 Uiso 1 1 calc R . .
C11 C 0.12362(17) 0.6477(3) 0.50089(12) 0.0291(4) Uani 1 1 d . A .
H11A H 0.0880 0.5810 0.5202 0.035 Uiso 1 1 calc R . .
H11B H 0.1359 0.7269 0.5355 0.035 Uiso 1 1 calc R . .
C12 C 0.12011(13) 0.7371(2) 0.37713(10) 0.0193(3) Uani 1 1 d . A .
C13 C 0.07060(13) 0.7966(2) 0.30362(11) 0.0190(3) Uani 1 1 d . A .
C14 C -0.06766(15) 0.8611(3) 0.21286(13) 0.0336(5) Uani 1 1 d . A .
H14A H -0.0769 0.9602 0.2179 0.040 Uiso 1 1 calc R . .
H14B H -0.1261 0.8165 0.1959 0.040 Uiso 1 1 calc R . .
C15 C -0.01579(15) 0.8366(3) 0.15594(12) 0.0299(5) Uani 1 1 d . . .
H15A H -0.0450 0.8825 0.1078 0.036 Uiso 1 1 calc R A .
H15B H -0.0129 0.7376 0.1462 0.036 Uiso 1 1 calc R . .
C16 C 0.07653(14) 0.8935(3) 0.18776(11) 0.0248(4) Uani 1 1 d . A .
H16A H 0.1123 0.8723 0.1527 0.030 Uiso 1 1 calc R . .
H16B H 0.0731 0.9940 0.1915 0.030 Uiso 1 1 calc R . .
C17 C 0.22117(14) 1.0497(2) 0.40941(12) 0.0234(4) Uani 1 1 d . A .
H17A H 0.1881 0.9859 0.4293 0.028 Uiso 1 1 calc R . .
C18 C 0.23245(15) 1.1810(2) 0.43912(13) 0.0273(4) Uani 1 1 d . . .
H18A H 0.2079 1.2062 0.4788 0.033 Uiso 1 1 calc R A .
C19 C 0.28003(15) 1.2741(3) 0.40977(14) 0.0300(5) Uani 1 1 d . A .
H19A H 0.2889 1.3642 0.4293 0.036 Uiso 1 1 calc R . .
C20 C 0.31455(15) 1.2349(2) 0.35182(14) 0.0280(4) Uani 1 1 d . . .
H20A H 0.3471 1.2978 0.3308 0.034 Uiso 1 1 calc R A .
C21 C 0.30100(13) 1.1022(2) 0.32467(12) 0.0211(4) Uani 1 1 d . A .
C22 C 0.33881(14) 1.0509(2) 0.26377(13) 0.0236(4) Uani 1 1 d . A .
H22A H 0.3365 1.1234 0.2259 0.028 Uiso 1 1 calc R . .
H22B H 0.4011 1.0240 0.2853 0.028 Uiso 1 1 calc R . .
O1 O 0.9552(5) 0.5625(8) 0.0187(4) 0.0820(19) Uiso 0.50 1 d P . .
C23 C 1.0016(5) 0.4898(7) -0.0173(3) 0.0401(12) Uiso 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N9 Fe1 N5 94.36(7) . . ?
N9 Fe1 N4 168.64(7) . . ?
N5 Fe1 N4 95.04(7) . . ?
N9 Fe1 N8 92.62(7) . . ?
N5 Fe1 N8 79.50(7) . . ?
N4 Fe1 N8 95.34(7) . . ?
N9 Fe1 N1 93.11(7) . . ?
N5 Fe1 N1 93.55(7) . . ?
N4 Fe1 N1 79.97(7) . . ?
N8 Fe1 N1 171.31(8) . . ?
N9 Fe1 N10 80.99(7) . . ?
N5 Fe1 N10 173.64(7) . . ?
N4 Fe1 N10 90.08(7) . . ?
N8 Fe1 N10 96.30(7) . . ?
N1 Fe1 N10 91.04(7) . . ?
C4 N1 C1 116.81(18) . . ?
C4 N1 Fe1 115.22(14) . . ?
C1 N1 Fe1 127.52(14) . . ?
C4 N2 C3 121.4(2) . . ?
C4 N2 H2A 119.3 . . ?
C3 N2 H2A 119.3 . . ?
C5 N3 C6B 117.4(4) . . ?
C5 N3 C6A 121.6(2) . . ?
C5 N3 H3A 119.2 . . ?
C6B N3 H3A 116.9 . . ?
C6A N3 H3A 119.2 . . ?
C5 N3 H3B 121.3 . . ?
C6B N3 H3B 121.3 . . ?
C6A N3 H3B 111.2 . . ?
C5 N4 C8 115.34(18) . . ?
C5 N4 Fe1 115.63(14) . . ?
C8 N4 Fe1 127.96(14) . . ?
C12 N5 C9 118.01(17) . . ?
C12 N5 Fe1 116.36(13) . . ?
C9 N5 Fe1 125.57(14) . . ?
C12 N6 C11 119.87(19) . . ?
C12 N6 H6A 120.1 . . ?
C11 N6 H6A 120.1 . . ?
C13 N7 C14 121.03(18) . . ?
C13 N7 H7A 119.5 . . ?
C14 N7 H7A 119.5 . . ?
C13 N8 C16 117.22(17) . . ?
C13 N8 Fe1 116.10(13) . . ?
C16 N8 Fe1 126.64(13) . . ?
C17 N9 C21 118.04(19) . . ?
C17 N9 Fe1 127.02(16) . . ?
C21 N9 Fe1 114.91(13) . . ?
C22 N10 Fe1 108.27(13) . . ?
C22 N10 H10A 110.0 . . ?
Fe1 N10 H10A 110.0 . . ?
C22 N10 H10D 110.0 . . ?
Fe1 N10 H10D 110.0 . . ?
H10A N10 H10D 108.4 . . ?
C2B C1 N1 112.8(4) . . ?
N1 C1 C2A 113.4(2) . . ?
C2B C1 H1A 136.8 . . ?
N1 C1 H1A 108.9 . . ?
C2A C1 H1A 108.9 . . ?
C2B C1 H1B 68.8 . . ?
N1 C1 H1B 108.9 . . ?
C2A C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C2B C1 H1C 109.0 . . ?
N1 C1 H1C 109.0 . . ?
C2A C1 H1C 136.1 . . ?
H1A C1 H1C 66.0 . . ?
C2B C1 H1D 109.1 . . ?
N1 C1 H1D 109.0 . . ?
C2A C1 H1D 68.6 . . ?
H1B C1 H1D 139.1 . . ?
H1C C1 H1D 107.8 . . ?
C3 C2A C1 113.4(3) . . ?
C3 C2A H1D 143.7 . . ?
C3 C2A H2B 108.9 . . ?
C1 C2A H2B 108.9 . . ?
H1D C2A H2B 104.0 . . ?
C3 C2A H2C 108.9 . . ?
C1 C2A H2C 108.9 . . ?
H1D C2A H2C 74.3 . . ?
H2B C2A H2C 107.7 . . ?
C1 C2A H3F 145.3 . . ?
H1D C2A H3F 143.8 . . ?
H2B C2A H3F 102.4 . . ?
H2C C2A H3F 74.3 . . ?
C1 C2B C3 116.6(5) . . ?
C1 C2B H2D 108.1 . . ?
C3 C2B H2D 108.1 . . ?
C1 C2B H2E 108.1 . . ?
C3 C2B H2E 108.1 . . ?
H2D C2B H2E 107.3 . . ?
N2 C3 C2A 109.5(3) . . ?
N2 C3 C2B 108.0(4) . . ?
N2 C3 H3C 109.8 . . ?
C2A C3 H3C 109.8 . . ?
C2B C3 H3C 70.5 . . ?
N2 C3 H3D 109.8 . . ?
C2A C3 H3D 109.8 . . ?
C2B C3 H3D 139.8 . . ?
H3C C3 H3D 108.2 . . ?
N2 C3 H3E 110.1 . . ?
C2A C3 H3E 138.0 . . ?
C2B C3 H3E 110.1 . . ?
H3D C3 H3E 68.7 . . ?
N2 C3 H3F 110.1 . . ?
C2A C3 H3F 69.8 . . ?
C2B C3 H3F 110.1 . . ?
H3C C3 H3F 137.4 . . ?
H3E C3 H3F 108.4 . . ?
N1 C4 N2 126.6(2) . . ?
N1 C4 C5 114.13(18) . . ?
N2 C4 C5 119.22(19) . . ?
N4 C5 N3 125.73(19) . . ?
N4 C5 C4 114.29(18) . . ?
N3 C5 C4 119.97(19) . . ?
N3 C6A C7 109.6(2) . . ?
N3 C6A H6B 109.7 . . ?
C7 C6A H6B 109.7 . . ?
N3 C6A H6C 109.7 . . ?
C7 C6A H6C 109.7 . . ?
H6B C6A H6C 108.2 . . ?
N3 C6B C7 102.3(6) . . ?
N3 C6B H6D 111.3 . . ?
C7 C6B H6D 111.3 . . ?
N3 C6B H6E 111.3 . . ?
C7 C6B H6E 111.3 . . ?
H6D C6B H6E 109.2 . . ?
C6A C7 C8 113.1(2) . . ?
C8 C7 C6B 94.6(4) . . ?
C6A C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C6B C7 H7B 103.7 . . ?
C6A C7 H7C 109.0 . . ?
C8 C7 H7C 109.0 . . ?
C6B C7 H7C 131.1 . . ?
H7B C7 H7C 107.8 . . ?
C6A C7 H7D 91.3 . . ?
C8 C7 H7D 112.8 . . ?
C6B C7 H7D 112.8 . . ?
H7B C7 H7D 120.6 . . ?
C6A C7 H7E 114.7 . . ?
C8 C7 H7E 112.8 . . ?
C6B C7 H7E 112.8 . . ?
H7C C7 H7E 96.9 . . ?
H7D C7 H7E 110.3 . . ?
N4 C8 C7 110.67(18) . . ?
N4 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N5 C9 C10 113.21(19) . . ?
N5 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N5 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C9 110.5(2) . . ?
C11 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C11 C10 H10C 109.6 . . ?
C9 C10 H10C 109.6 . . ?
H10B C10 H10C 108.1 . . ?
N6 C11 C10 108.52(18) . . ?
N6 C11 H11A 110.0 . . ?
C10 C11 H11A 110.0 . . ?
N6 C11 H11B 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
N5 C12 N6 126.65(18) . . ?
N5 C12 C13 113.87(17) . . ?
N6 C12 C13 119.47(18) . . ?
N8 C13 N7 125.73(18) . . ?
N8 C13 C12 113.88(17) . . ?
N7 C13 C12 120.38(17) . . ?
N7 C14 C15 108.55(19) . . ?
N7 C14 H14A 110.0 . . ?
C15 C14 H14A 110.0 . . ?
N7 C14 H14B 110.0 . . ?
C15 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C14 C15 C16 108.40(19) . . ?
C14 C15 H15A 110.0 . . ?
C16 C15 H15A 110.0 . . ?
C14 C15 H15B 110.0 . . ?
C16 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
N8 C16 C15 112.56(18) . . ?
N8 C16 H16A 109.1 . . ?
C15 C16 H16A 109.1 . . ?
N8 C16 H16B 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
N9 C17 C18 122.5(2) . . ?
N9 C17 H17A 118.7 . . ?
C18 C17 H17A 118.7 . . ?
C19 C18 C17 118.7(2) . . ?
C19 C18 H18A 120.6 . . ?
C17 C18 H18A 120.6 . . ?
C20 C19 C18 119.4(2) . . ?
C20 C19 H19A 120.3 . . ?
C18 C19 H19A 120.3 . . ?
C19 C20 C21 119.1(2) . . ?
C19 C20 H20A 120.5 . . ?
C21 C20 H20A 120.5 . . ?
N9 C21 C20 122.2(2) . . ?
N9 C21 C22 115.57(18) . . ?
C20 C21 C22 122.1(2) . . ?
N10 C22 C21 108.13(17) . . ?
N10 C22 H22A 110.1 . . ?
C21 C22 H22A 110.1 . . ?
N10 C22 H22B 110.1 . . ?
C21 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
C23 C23 O1 117.7(15) 3_765 3_765 ?
O1 C23 O1 152.8(7) 3_765 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N9 1.9777(18) . ?
Fe1 N5 1.9835(17) . ?
Fe1 N4 1.9856(17) . ?
Fe1 N8 1.9890(17) . ?
Fe1 N1 2.0027(18) . ?
Fe1 N10 2.0339(17) . ?
N1 C4 1.299(3) . ?
N1 C1 1.469(3) . ?
N2 C4 1.344(3) . ?
N2 C3 1.454(3) . ?
N2 H2A 0.8800 . ?
N3 C5 1.345(3) . ?
N3 C6B 1.474(9) . ?
N3 C6A 1.480(4) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N4 C5 1.298(3) . ?
N4 C8 1.468(3) . ?
N5 C12 1.301(3) . ?
N5 C9 1.468(3) . ?
N6 C12 1.353(3) . ?
N6 C11 1.458(3) . ?
N6 H6A 0.8800 . ?
N7 C13 1.351(3) . ?
N7 C14 1.453(3) . ?
N7 H7A 0.8800 . ?
N8 C13 1.302(2) . ?
N8 C16 1.467(3) . ?
N9 C17 1.351(3) . ?
N9 C21 1.353(3) . ?
N10 C22 1.480(3) . ?
N10 H10A 0.9200 . ?
N10 H10D 0.9200 . ?
C1 C2B 1.428(8) . ?
C1 C2A 1.508(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C2A C3 1.464(5) . ?
C2A H2B 0.9900 . ?
C2A H2C 0.9900 . ?
C2B C3 1.491(8) . ?
C2B H2D 0.9900 . ?
C2B H2E 0.9900 . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C3 H3E 0.9900 . ?
C3 H3F 0.9900 . ?
C4 C5 1.490(3) . ?
C6A C7 1.496(4) . ?
C6A H6B 0.9900 . ?
C6A H6C 0.9900 . ?
C6B C7 1.644(10) . ?
C6B H6D 0.9900 . ?
C6B H6E 0.9900 . ?
C7 C8 1.513(3) . ?
C7 H7B 0.9900 . ?
C7 H7C 0.9900 . ?
C7 H7D 0.9900 . ?
C7 H7E 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.527(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.511(4) . ?
C10 H10B 0.9900 . ?
C10 H10C 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.487(3) . ?
C14 C15 1.517(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.519(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.390(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.383(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.381(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.389(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.496(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
O1 C23 0.859(9) 3_765 ?
O1 C23 1.323(10) . ?
C23 C23 0.683(10) 3_765 ?
C23 O1 0.859(9) 3_765 ?
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
N2 H2A Br2 0.88 2.47 3.331(2) 165.0 2_645
N3 H3A Br2 0.88 2.57 3.451(2) 177.4 2_645
N6 H6A Br1 0.88 2.50 3.368(2) 169.5 2
N7 H7A Br1 0.88 2.52 3.3925(18) 173.0 2
N10 H10A Br2 0.92 2.54 3.4143(17) 158.1 .
N10 H10D Br1 0.92 2.95 3.7445(18) 145.7 1_565
