#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/31/4123146.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_4123146
loop_
_publ_author_name
'Li, Jianfeng'
'Peng, Qian'
'Oliver, Allen G.'
'Alp, E. Ercan'
'Hu, Michael Y.'
'Zhao, Jiyong'
'Sage, J. Timothy'
'Scheidt, W. Robert'
_publ_section_title
;
 Comprehensive Fe-Ligand Vibration Identification in {FeNO}(6) Hemes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141218154634001
_journal_paper_doi               10.1021/ja5105766
_journal_year                    2014
_chemical_formula_moiety         '(C40 H50 Fe N7 O), (Cl O4), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C40.5 H51 Cl2 Fe N7 O5'
_chemical_formula_weight         842.63
_chemical_name_common            'Fe(III)(OEP)(2-MeHIm)(NO), ClO4'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.915(4)
_cell_angle_beta                 106.122(4)
_cell_angle_gamma                112.247(4)
_cell_formula_units_Z            2
_cell_length_a                   10.9333(11)
_cell_length_b                   13.7311(13)
_cell_length_c                   15.0616(15)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.4843
_cell_measurement_theta_min      2.3757
_cell_volume                     1971.9(3)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2007; Sheldrick, 2008)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'XCIF (Sheldrick, 2008)/enCIFer (CCDC, 2005)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Brucker d8 ApexII CCD diffractometer'
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28604
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.9090
_exptl_absorpt_correction_T_min  0.7551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M. (2008) SADABS. University of Göttingen, Germany.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.618
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.085
_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     561
_refine_ls_number_reflns         8039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0540
_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)+(0.0799P)²+3.5795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1564
_reflns_number_gt                7053
_reflns_number_total             8039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5105766_si_002.cif
_cod_data_source_block           jfli58_0m
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C40.50 H51 Cl2 Fe N7 O5'
_cod_database_code               4123146
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.98512(4) 0.75369(3) 0.69567(2) 0.01706(12) Uani 1 1 d . . .
N1 N 0.8416(2) 0.81270(17) 0.65430(15) 0.0188(4) Uani 1 1 d . . .
N2 N 0.9810(2) 0.72524(17) 0.56262(14) 0.0180(4) Uani 1 1 d . . .
N3 N 1.1167(2) 0.68391(18) 0.73516(15) 0.0205(4) Uani 1 1 d . . .
N4 N 0.9885(2) 0.78073(18) 0.82803(15) 0.0226(5) Uani 1 1 d . . .
N5 N 0.8217(2) 0.60856(17) 0.66774(15) 0.0189(4) Uani 1 1 d . . .
N6 N 0.6585(2) 0.45661(19) 0.66972(17) 0.0263(5) Uani 1 1 d . . .
H6D H 0.6091 0.4021 0.6908 0.032 Uiso 1 1 calc R . .
N7 N 1.1159(2) 0.87218(18) 0.71946(16) 0.0233(5) Uani 1 1 d . . .
O1 O 1.2072(2) 0.95387(17) 0.74054(18) 0.0413(6) Uani 1 1 d . . .
C(A1 C 0.7826(3) 0.8496(2) 0.7098(2) 0.0249(6) Uani 1 1 d . . .
C(A2 C 0.7898(3) 0.8304(2) 0.56633(18) 0.0205(5) Uani 1 1 d . . .
C(A3 C 0.9141(3) 0.7583(2) 0.48713(17) 0.0204(5) Uani 1 1 d . . .
C(A4 C 1.0497(3) 0.67436(19) 0.52914(17) 0.0181(5) Uani 1 1 d . . .
C(A5 C 1.1611(3) 0.6332(2) 0.67779(18) 0.0192(5) Uani 1 1 d . . .
C(A6 C 1.1908(3) 0.6866(2) 0.82616(19) 0.0239(5) Uani 1 1 d . . .
C(A7 C 1.0821(3) 0.7733(2) 0.90670(19) 0.0269(6) Uani 1 1 d . . .
C(A8 C 0.9100(3) 0.8219(2) 0.8601(2) 0.0283(6) Uani 1 1 d . . .
C(B1 C 0.6890(3) 0.8915(3) 0.6546(2) 0.0306(6) Uani 1 1 d . . .
C(B2 C 0.6928(3) 0.8783(2) 0.56578(19) 0.0232(5) Uani 1 1 d . . .
C(B3 C 0.9445(3) 0.7297(2) 0.40468(18) 0.0211(5) Uani 1 1 d . . .
C(B4 C 1.0284(3) 0.67733(19) 0.43053(18) 0.0195(5) Uani 1 1 d . . .
C(B5 C 1.2587(3) 0.5958(2) 0.73406(19) 0.0220(5) Uani 1 1 d . . .
C(B6 C 1.2804(3) 0.6318(2) 0.8257(2) 0.0250(6) Uani 1 1 d . . .
C(B7 C 1.0580(3) 0.8073(3) 0.9899(2) 0.0326(7) Uani 1 1 d . . .
C(B8 C 0.9515(4) 0.8369(3) 0.9616(2) 0.0347(7) Uani 1 1 d . . .
C(M1 C 0.8240(3) 0.8062(2) 0.48879(18) 0.0221(5) Uani 1 1 d . . .
H(MA H 0.7820 0.8239 0.4317 0.027 Uiso 1 1 calc R . .
C(M2 C 1.1288(3) 0.6273(2) 0.58198(18) 0.0192(5) Uani 1 1 d . . .
H(MB H 1.1637 0.5877 0.5496 0.023 Uiso 1 1 calc R . .
C(M3 C 1.1794(3) 0.7324(2) 0.90613(19) 0.0280(6) Uani 1 1 d . . .
H(MC H 1.2432 0.7360 0.9651 0.034 Uiso 1 1 calc R . .
C(M4 C 0.8128(3) 0.8527(3) 0.8053(2) 0.0313(6) Uani 1 1 d . . .
H(MD H 0.7623 0.8783 0.8357 0.038 Uiso 1 1 calc R . .
C1 C 0.7768(3) 0.5410(2) 0.72268(19) 0.0238(5) Uani 1 1 d . . .
C2 C 0.7275(3) 0.5633(2) 0.57774(18) 0.0220(5) Uani 1 1 d . . .
H2A H 0.7327 0.5942 0.5236 0.026 Uiso 1 1 calc R . .
C3 C 0.6278(3) 0.4692(2) 0.5782(2) 0.0266(6) Uani 1 1 d . . .
H3A H 0.5514 0.4213 0.5257 0.032 Uiso 1 1 calc R . .
C4 C 0.8357(4) 0.5469(3) 0.8250(2) 0.0379(7) Uani 1 1 d . . .
H4A H 0.9207 0.6134 0.8522 0.057 Uiso 1 1 calc R . .
H4B H 0.8585 0.4852 0.8353 0.057 Uiso 1 1 calc R . .
H4C H 0.7668 0.5460 0.8553 0.057 Uiso 1 1 calc R . .
C5 C 0.6171(4) 0.9499(3) 0.6952(3) 0.0423(8) Uani 1 1 d . . .
H5A H 0.6839 0.9980 0.7556 0.051 Uiso 1 1 calc R . .
H5B H 0.5925 0.9952 0.6513 0.051 Uiso 1 1 calc R . .
C6 C 0.4885(4) 0.8772(3) 0.7119(3) 0.0482(9) Uani 1 1 d . . .
H6A H 0.4476 0.9200 0.7378 0.072 Uiso 1 1 calc R . .
H6B H 0.5122 0.8334 0.7567 0.072 Uiso 1 1 calc R . .
H6C H 0.4208 0.8304 0.6523 0.072 Uiso 1 1 calc R . .
C7 C 0.6223(3) 0.9132(2) 0.4820(2) 0.0279(6) Uani 1 1 d . . .
H7A H 0.5442 0.9261 0.4932 0.033 Uiso 1 1 calc R . .
H7B H 0.5823 0.8547 0.4262 0.033 Uiso 1 1 calc R . .
C8 C 0.7221(3) 1.0150(2) 0.4614(2) 0.0348(7) Uani 1 1 d . . .
H8A H 0.6712 1.0343 0.4059 0.052 Uiso 1 1 calc R . .
H8B H 0.7988 1.0024 0.4491 0.052 Uiso 1 1 calc R . .
H8C H 0.7601 1.0737 0.5158 0.052 Uiso 1 1 calc R . .
C9 C 0.8913(3) 0.7551(2) 0.31036(18) 0.0253(6) Uani 1 1 d . . .
H9A H 0.7903 0.7375 0.2955 0.030 Uiso 1 1 calc R . .
H9B H 0.9012 0.7088 0.2619 0.030 Uiso 1 1 calc R . .
C10 C 0.9671(3) 0.8723(2) 0.3046(2) 0.0315(6) Uani 1 1 d . . .
H10A H 0.9277 0.8833 0.2412 0.047 Uiso 1 1 calc R . .
H10B H 1.0669 0.8901 0.3179 0.047 Uiso 1 1 calc R . .
H10C H 0.9554 0.9186 0.3509 0.047 Uiso 1 1 calc R . .
C11 C 1.0981(3) 0.6394(2) 0.37203(19) 0.0236(5) Uani 1 1 d . . .
H11A H 1.0351 0.6130 0.3058 0.028 Uiso 1 1 calc R . .
H11B H 1.1171 0.5792 0.3954 0.028 Uiso 1 1 calc R . .
C12 C 1.2354(3) 0.7307(3) 0.3765(3) 0.0377(7) Uani 1 1 d . . .
H12A H 1.2798 0.7047 0.3379 0.057 Uiso 1 1 calc R . .
H12B H 1.2981 0.7561 0.4420 0.057 Uiso 1 1 calc R . .
H12C H 1.2163 0.7898 0.3525 0.057 Uiso 1 1 calc R . .
C13 C 1.3282(3) 0.5361(2) 0.6952(2) 0.0253(6) Uani 1 1 d . . .
H13A H 1.2633 0.4905 0.6334 0.030 Uiso 1 1 calc R . .
H13B H 1.3478 0.4884 0.7381 0.030 Uiso 1 1 calc R . .
C14 C 1.4644(3) 0.6104(3) 0.6830(2) 0.0344(7) Uani 1 1 d . . .
H14A H 1.5055 0.5676 0.6577 0.052 Uiso 1 1 calc R . .
H14B H 1.5298 0.6549 0.7443 0.052 Uiso 1 1 calc R . .
H14C H 1.4454 0.6567 0.6394 0.052 Uiso 1 1 calc R . .
C15 C 1.3745(3) 0.6165(3) 0.9118(2) 0.0309(6) Uani 1 1 d . . .
H15A H 1.4136 0.6810 0.9619 0.037 Uiso 1 1 calc R . .
H15B H 1.4536 0.6092 0.8968 0.037 Uiso 1 1 calc R . .
C16 C 1.3000(4) 0.5187(3) 0.9486(2) 0.0450(8) Uani 1 1 d . . .
H16A H 1.3662 0.5125 1.0046 0.067 Uiso 1 1 calc R . .
H16B H 1.2628 0.4543 0.8998 0.067 Uiso 1 1 calc R . .
H16C H 1.2230 0.5262 0.9651 0.067 Uiso 1 1 calc R . .
C17 C 1.1330(4) 0.8020(3) 1.0879(2) 0.0430(8) Uani 1 1 d . . .
H17A H 1.1247 0.8525 1.1337 0.052 Uiso 1 1 calc R . .
H17B H 1.2335 0.8247 1.0963 0.052 Uiso 1 1 calc R . .
C18 C 1.0738(4) 0.6893(4) 1.1082(3) 0.0551(10) Uani 1 1 d . . .
H18A H 1.1253 0.6890 1.1728 0.083 Uiso 1 1 calc R . .
H18B H 1.0834 0.6393 1.0638 0.083 Uiso 1 1 calc R . .
H18C H 0.9747 0.6671 1.1012 0.083 Uiso 1 1 calc R . .
C19 C 0.8829(4) 0.8753(3) 1.0206(2) 0.0402(7) Uani 1 1 d . . .
H19A H 0.9482 0.9055 1.0859 0.048 Uiso 1 1 calc R . .
H19B H 0.8585 0.9326 0.9951 0.048 Uiso 1 1 calc R . .
C20 C 0.7570(5) 0.7864(4) 1.0204(4) 0.0648(12) Uani 1 1 d . . .
H20A H 0.7122 0.8117 1.0591 0.097 Uiso 1 1 calc R . .
H20B H 0.7817 0.7302 1.0464 0.097 Uiso 1 1 calc R . .
H20C H 0.6923 0.7573 0.9557 0.097 Uiso 1 1 calc R . .
C1S C 0.5267(12) 0.9871(9) 1.0387(8) 0.077(3) Uani 0.50 1 d P . .
H1S1 H 0.6040 1.0365 1.0949 0.092 Uiso 0.50 1 calc PR A 1
H1S2 H 0.4845 0.9193 1.0601 0.092 Uiso 0.50 1 calc PR A 1
Cl2 Cl 0.5977(10) 0.9613(4) 0.9781(6) 0.0759(17) Uani 0.46(2) 1 d P . 1
Cl2B Cl 0.5333(15) 0.9364(8) 0.9314(12) 0.104(4) Uani 0.54(2) 1 d P . 2
Cl1 Cl 0.50175(18) 0.77412(17) 0.20695(13) 0.0268(4) Uani 0.684(6) 1 d P B 1
O1S O 0.5351(3) 0.7199(3) 0.2850(3) 0.0315(9) Uani 0.684(6) 1 d P B 1
O2S O 0.3759(4) 0.7002(3) 0.1369(3) 0.0380(10) Uani 0.684(6) 1 d P B 1
O4S O 0.4763(5) 0.8629(3) 0.2402(3) 0.0541(12) Uani 0.684(6) 1 d P B 1
O3S O 0.6143(5) 0.8124(5) 0.1728(4) 0.0615(15) Uani 0.684(6) 1 d P B 1
Cl1B Cl 0.5144(4) 0.7377(5) 0.1975(3) 0.0290(8) Uani 0.316(6) 1 d P B 2
O1SB O 0.449(3) 0.7279(10) 0.2657(11) 0.128(9) Uani 0.316(6) 1 d P B 2
O2SB O 0.4351(18) 0.7541(17) 0.1154(8) 0.104(6) Uani 0.316(6) 1 d P B 2
O4SB O 0.5402(9) 0.6509(7) 0.1694(8) 0.071(4) Uani 0.316(6) 1 d P B 2
O3SB O 0.6396(11) 0.8356(8) 0.2377(12) 0.068(3) Uani 0.316(6) 1 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 0.0033 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
N7 Fe1 N4 87.87(11) . .
N7 Fe1 N3 91.37(10) . .
N4 Fe1 N3 89.91(9) . .
N7 Fe1 N1 92.94(10) . .
N4 Fe1 N1 90.13(9) . .
N3 Fe1 N1 175.69(9) . .
N7 Fe1 N2 92.56(10) . .
N4 Fe1 N2 179.54(9) . .
N3 Fe1 N2 89.91(9) . .
N1 Fe1 N2 90.02(9) . .
N7 Fe1 N5 178.86(10) . .
N4 Fe1 N5 91.28(9) . .
N3 Fe1 N5 89.38(9) . .
N1 Fe1 N5 86.31(9) . .
N2 Fe1 N5 88.29(9) . .
C(A1 N1 C(A2 106.4(2) . .
C(A1 N1 Fe1 126.66(18) . .
C(A2 N1 Fe1 126.84(17) . .
C(A4 N2 C(A3 106.0(2) . .
C(A4 N2 Fe1 127.18(17) . .
C(A3 N2 Fe1 126.72(17) . .
C(A5 N3 C(A6 106.4(2) . .
C(A5 N3 Fe1 126.99(17) . .
C(A6 N3 Fe1 126.32(18) . .
C(A8 N4 C(A7 106.0(2) . .
C(A8 N4 Fe1 127.18(18) . .
C(A7 N4 Fe1 126.46(18) . .
C1 N5 C2 106.3(2) . .
C1 N5 Fe1 132.37(18) . .
C2 N5 Fe1 121.30(18) . .
C1 N6 C3 109.1(2) . .
C1 N6 H6D 125.5 . .
C3 N6 H6D 125.5 . .
O1 N7 Fe1 176.6(2) . .
N1 C(A1 C(M4 125.4(2) . .
N1 C(A1 C(B1 110.0(2) . .
C(M4 C(A1 C(B1 124.5(3) . .
N1 C(A2 C(M1 125.5(2) . .
N1 C(A2 C(B2 110.1(2) . .
C(M1 C(A2 C(B2 124.4(2) . .
N2 C(A3 C(M1 124.8(2) . .
N2 C(A3 C(B3 110.3(2) . .
C(M1 C(A3 C(B3 124.7(2) . .
N2 C(A4 C(M2 125.0(2) . .
N2 C(A4 C(B4 110.2(2) . .
C(M2 C(A4 C(B4 124.8(2) . .
N3 C(A5 C(M2 125.3(2) . .
N3 C(A5 C(B5 109.8(2) . .
C(M2 C(A5 C(B5 124.6(2) . .
N3 C(A6 C(M3 125.4(2) . .
N3 C(A6 C(B6 109.8(2) . .
C(M3 C(A6 C(B6 124.8(2) . .
N4 C(A7 C(M3 125.3(3) . .
N4 C(A7 C(B7 110.1(2) . .
C(M3 C(A7 C(B7 124.5(3) . .
N4 C(A8 C(M4 125.3(3) . .
N4 C(A8 C(B8 110.0(2) . .
C(M4 C(A8 C(B8 124.5(3) . .
C(B2 C(B1 C(A1 106.5(2) . .
C(B2 C(B1 C5 128.5(3) . .
C(A1 C(B1 C5 124.6(3) . .
C(B1 C(B2 C(A2 106.9(2) . .
C(B1 C(B2 C7 128.7(2) . .
C(A2 C(B2 C7 124.1(2) . .
C(B4 C(B3 C(A3 106.6(2) . .
C(B4 C(B3 C9 128.6(2) . .
C(A3 C(B3 C9 124.7(2) . .
C(B3 C(B4 C(A4 106.8(2) . .
C(B3 C(B4 C11 127.2(2) . .
C(A4 C(B4 C11 125.7(2) . .
C(B6 C(B5 C(A5 106.9(2) . .
C(B6 C(B5 C13 128.2(2) . .
C(A5 C(B5 C13 124.8(2) . .
C(B5 C(B6 C(A6 106.9(2) . .
C(B5 C(B6 C15 128.0(2) . .
C(A6 C(B6 C15 125.1(3) . .
C(B8 C(B7 C(A7 106.9(3) . .
C(B8 C(B7 C17 128.0(3) . .
C(A7 C(B7 C17 125.0(3) . .
C(B7 C(B8 C(A8 106.9(3) . .
C(B7 C(B8 C19 128.2(3) . .
C(A8 C(B8 C19 124.8(3) . .
C(A2 C(M1 C(A3 125.4(2) . .
C(A2 C(M1 H(MA 117.3 . .
C(A3 C(M1 H(MA 117.3 . .
C(A5 C(M2 C(A4 125.2(2) . .
C(A5 C(M2 H(MB 117.4 . .
C(A4 C(M2 H(MB 117.4 . .
C(A6 C(M3 C(A7 124.8(3) . .
C(A6 C(M3 H(MC 117.6 . .
C(A7 C(M3 H(MC 117.6 . .
C(A8 C(M4 C(A1 125.3(3) . .
C(A8 C(M4 H(MD 117.3 . .
C(A1 C(M4 H(MD 117.3 . .
N5 C1 N6 109.0(2) . .
N5 C1 C4 130.6(3) . .
N6 C1 C4 120.5(3) . .
C3 C2 N5 109.8(2) . .
C3 C2 H2A 125.1 . .
N5 C2 H2A 125.1 . .
C2 C3 N6 105.8(2) . .
C2 C3 H3A 127.1 . .
N6 C3 H3A 127.1 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 C(B1 113.8(3) . .
C6 C5 H5A 108.8 . .
C(B1 C5 H5A 108.8 . .
C6 C5 H5B 108.8 . .
C(B1 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C(B2 C7 C8 112.6(2) . .
C(B2 C7 H7A 109.1 . .
C8 C7 H7A 109.1 . .
C(B2 C7 H7B 109.1 . .
C8 C7 H7B 109.1 . .
H7A C7 H7B 107.8 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C(B3 C9 C10 113.7(2) . .
C(B3 C9 H9A 108.8 . .
C10 C9 H9A 108.8 . .
C(B3 C9 H9B 108.8 . .
C10 C9 H9B 108.8 . .
H9A C9 H9B 107.7 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C(B4 C11 C12 110.4(2) . .
C(B4 C11 H11A 109.6 . .
C12 C11 H11A 109.6 . .
C(B4 C11 H11B 109.6 . .
C12 C11 H11B 109.6 . .
H11A C11 H11B 108.1 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C(B5 C13 C14 112.7(2) . .
C(B5 C13 H13A 109.1 . .
C14 C13 H13A 109.1 . .
C(B5 C13 H13B 109.1 . .
C14 C13 H13B 109.1 . .
H13A C13 H13B 107.8 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C(B6 C15 C16 112.9(3) . .
C(B6 C15 H15A 109.0 . .
C16 C15 H15A 109.0 . .
C(B6 C15 H15B 109.0 . .
C16 C15 H15B 109.0 . .
H15A C15 H15B 107.8 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C(B7 C17 C18 111.8(3) . .
C(B7 C17 H17A 109.2 . .
C18 C17 H17A 109.2 . .
C(B7 C17 H17B 109.2 . .
C18 C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C(B8 109.6(3) . .
C20 C19 H19A 109.7 . .
C(B8 C19 H19A 109.7 . .
C20 C19 H19B 109.7 . .
C(B8 C19 H19B 109.7 . .
H19A C19 H19B 108.2 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
Cl2 C1S Cl2B 147.0(8) . 2_677
Cl2 C1S Cl2 133.1(7) . 2_677
Cl2B C1S Cl2 27.1(5) 2_677 2_677
Cl2 C1S Cl2B 26.4(3) . .
Cl2B C1S Cl2B 134.3(6) 2_677 .
Cl2 C1S Cl2B 111.4(6) 2_677 .
Cl2 C1S H1S1 103.9 . .
Cl2B C1S H1S1 77.2 2_677 .
Cl2 C1S H1S1 103.9 2_677 .
Cl2B C1S H1S1 129.3 . .
Cl2 C1S H1S2 103.9 . .
Cl2B C1S H1S2 107.5 2_677 .
Cl2 C1S H1S2 103.9 2_677 .
Cl2B C1S H1S2 100.1 . .
H1S1 C1S H1S2 105.4 . .
C1S Cl2 C1S 46.9(7) . 2_677
C1S Cl2B C1S 45.7(6) 2_677 .
O3S Cl1 O2S 112.8(4) . .
O3S Cl1 O4S 109.1(4) . .
O2S Cl1 O4S 107.7(3) . .
O3S Cl1 O1S 109.7(3) . .
O2S Cl1 O1S 108.1(2) . .
O4S Cl1 O1S 109.4(3) . .
O2SB Cl1B O4SB 105.1(8) . .
O2SB Cl1B O1SB 110.9(13) . .
O4SB Cl1B O1SB 116.8(10) . .
O2SB Cl1B O3SB 107.1(11) . .
O4SB Cl1B O3SB 113.4(6) . .
O1SB Cl1B O3SB 103.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N7 1.641(2) .
Fe1 N4 1.990(2) .
Fe1 N3 1.997(2) .
Fe1 N1 1.999(2) .
Fe1 N2 2.000(2) .
Fe1 N5 2.028(2) .
N1 C(A1 1.364(3) .
N1 C(A2 1.366(3) .
N2 C(A4 1.366(3) .
N2 C(A3 1.376(3) .
N3 C(A5 1.370(3) .
N3 C(A6 1.375(3) .
N4 C(A8 1.360(3) .
N4 C(A7 1.373(3) .
N5 C1 1.331(3) .
N5 C2 1.382(3) .
N6 C1 1.348(4) .
N6 C3 1.364(4) .
N6 H6D 0.8800 .
N7 O1 1.133(3) .
C(A1 C(M4 1.376(4) .
C(A1 C(B1 1.452(4) .
C(A2 C(M1 1.378(4) .
C(A2 C(B2 1.443(3) .
C(A3 C(M1 1.381(4) .
C(A3 C(B3 1.438(4) .
C(A4 C(M2 1.382(4) .
C(A4 C(B4 1.444(3) .
C(A5 C(M2 1.376(4) .
C(A5 C(B5 1.446(3) .
C(A6 C(M3 1.378(4) .
C(A6 C(B6 1.445(4) .
C(A7 C(M3 1.380(4) .
C(A7 C(B7 1.434(4) .
C(A8 C(M4 1.376(4) .
C(A8 C(B8 1.444(4) .
C(B1 C(B2 1.352(4) .
C(B1 C5 1.520(4) .
C(B2 C7 1.495(4) .
C(B3 C(B4 1.360(4) .
C(B3 C9 1.497(3) .
C(B4 C11 1.496(4) .
C(B5 C(B6 1.357(4) .
C(B5 C13 1.499(4) .
C(B6 C15 1.499(4) .
C(B7 C(B8 1.345(4) .
C(B7 C17 1.497(4) .
C(B8 C19 1.496(4) .
C(M1 H(MA 0.9500 .
C(M2 H(MB 0.9500 .
C(M3 H(MC 0.9500 .
C(M4 H(MD 0.9500 .
C1 C4 1.480(4) .
C2 C3 1.341(4) .
C2 H2A 0.9500 .
C3 H3A 0.9500 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.485(5) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.529(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.528(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.528(4) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.523(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.515(5) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.524(6) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.453(6) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C1S Cl2 1.456(12) .
C1S Cl2B 1.535(12) 2_677
C1S Cl2 1.725(13) 2_677
C1S Cl2B 1.747(17) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
Cl2 C1S 1.725(13) 2_677
Cl2B C1S 1.535(12) 2_677
Cl1 O3S 1.398(5) .
Cl1 O2S 1.423(4) .
Cl1 O4S 1.437(4) .
Cl1 O1S 1.468(4) .
Cl1B O2SB 1.387(14) .
Cl1B O4SB 1.389(11) .
Cl1B O1SB 1.393(13) .
Cl1B O3SB 1.443(11) .
