#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/69/4306988.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_4306988
loop_
_publ_author_name
'Jianfeng Li'
'Bruce C. Noll'
'Charles E. Schulz'
'W. Robert Scheidt'
_publ_section_title
;
New Insights on the Electronic and Molecular Structure of Cyanide-Ligated
Iron(III) Porphyrinates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2286
_journal_page_last               2298
_journal_paper_doi               10.1021/ic061463u
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C61 H58 Fe N7, C H Cl3, 0.8(C H Cl3)'
_chemical_formula_sum            'C62.8 H59.8 Cl5.4 Fe N7'
_chemical_formula_weight         1159.86
_chemical_name_common            '[Fe(TMP)(CN)(1-MeIm)]'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_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                 99.0320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4839(2)
_cell_length_b                   17.6960(3)
_cell_length_c                   20.0081(3)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.30
_cell_volume                     5763.98(15)
_computing_cell_refinement       'Brucker APEX2/SAINT'
_computing_data_collection       'Brucker APEX2'
_computing_data_reduction        'Brucker SAINT/SHELXTL'
_computing_molecular_graphics    Ortep3
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_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  0.0672
_diffrn_reflns_av_sigmaI/netI    0.1143
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51896
_diffrn_reflns_theta_full        26.62
_diffrn_reflns_theta_max         26.62
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.9110
_exptl_absorpt_correction_T_min  0.8459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2414
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.479
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         12045
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0513
_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)+(0.0664P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                6964
_reflns_number_total             12045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061463usi20060803_031131.cif
_cod_data_source_block           bcn1111
_cod_original_formula_sum        'C62.80 H59.80 Cl5.40 Fe N7'
_cod_database_code               4306988
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_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 0.65255(2) 0.71570(2) 0.64925(2) 0.01294(12) Uani 1 1 d . . .
N1 N 0.56209(14) 0.75419(13) 0.69374(12) 0.0133(6) Uani 1 1 d . . .
N2 N 0.71171(14) 0.68403(13) 0.73937(12) 0.0134(6) Uani 1 1 d . . .
N3 N 0.74335(14) 0.67751(13) 0.60472(12) 0.0130(6) Uani 1 1 d . . .
N4 N 0.59433(13) 0.74836(13) 0.55933(12) 0.0124(6) Uani 1 1 d . . .
N5 N 0.56549(16) 0.56103(15) 0.64080(13) 0.0228(7) Uani 1 1 d . . .
N6 N 0.70771(14) 0.81828(14) 0.65964(12) 0.0153(6) Uani 1 1 d . . .
N7 N 0.77196(15) 0.91915(14) 0.70597(12) 0.0171(6) Uani 1 1 d . . .
C(A1 C 0.49600(17) 0.79671(17) 0.66437(15) 0.0158(7) Uani 1 1 d . . .
C(A2 C 0.54897(17) 0.74028(17) 0.75917(15) 0.0160(7) Uani 1 1 d . . .
C(A3 C 0.68089(18) 0.67932(17) 0.79955(15) 0.0152(7) Uani 1 1 d . . .
C(A4 C 0.79194(17) 0.65987(16) 0.75359(15) 0.0138(7) Uani 1 1 d . . .
C(A5 C 0.81865(17) 0.65229(17) 0.63655(15) 0.0154(7) Uani 1 1 d . . .
C(A6 C 0.74492(17) 0.66921(17) 0.53621(15) 0.0150(7) Uani 1 1 d . . .
C(A7 C 0.61637(17) 0.73517(16) 0.49674(14) 0.0127(7) Uani 1 1 d . . .
C(A8 C 0.52515(17) 0.79302(17) 0.54811(15) 0.0142(7) Uani 1 1 d . . .
C(B1 C 0.44278(17) 0.81217(18) 0.71287(15) 0.0174(7) Uani 1 1 d . . .
H(B1 H 0.3944 0.8422 0.7057 0.021 Uiso 1 1 calc R . .
C(B2 C 0.47420(17) 0.77594(17) 0.77072(16) 0.0189(7) Uani 1 1 d . . .
H(B2 H 0.4511 0.7744 0.8113 0.023 Uiso 1 1 calc R . .
C(B3 C 0.74350(17) 0.65250(17) 0.85211(15) 0.0166(7) Uani 1 1 d . . .
H(B3 H 0.7378 0.6437 0.8980 0.020 Uiso 1 1 calc R . .
C(B4 C 0.81192(18) 0.64216(17) 0.82410(15) 0.0179(7) Uani 1 1 d . . .
H(B4 H 0.8639 0.6261 0.8470 0.021 Uiso 1 1 calc R . .
C(B5 C 0.86747(18) 0.62786(18) 0.58739(15) 0.0185(7) Uani 1 1 d . . .
H(B5 H 0.9223 0.6095 0.5964 0.022 Uiso 1 1 calc R . .
C(B6 C 0.82107(18) 0.63585(17) 0.52588(16) 0.0190(7) Uani 1 1 d . . .
H(B6 H 0.8362 0.6219 0.4836 0.023 Uiso 1 1 calc R . .
C(B7 C 0.55901(17) 0.77261(17) 0.44520(15) 0.0174(7) Uani 1 1 d . . .
H(B7 H 0.5599 0.7720 0.3978 0.021 Uiso 1 1 calc R . .
C(B8 C 0.50401(18) 0.80860(17) 0.47719(15) 0.0173(7) Uani 1 1 d . . .
H(B8 H 0.4594 0.8388 0.4565 0.021 Uiso 1 1 calc R . .
C(M1 C 0.60264(17) 0.70245(17) 0.80898(15) 0.0144(7) Uani 1 1 d . . .
C(M2 C 0.84439(17) 0.64767(16) 0.70647(15) 0.0143(7) Uani 1 1 d . . .
C(M3 C 0.68513(17) 0.69544(16) 0.48411(14) 0.0130(7) Uani 1 1 d . . .
C(M4 C 0.47925(17) 0.81822(17) 0.59671(15) 0.0159(7) Uani 1 1 d . . .
C1 C 0.57497(18) 0.68825(18) 0.87612(15) 0.0176(7) Uani 1 1 d U . .
C2 C 0.53484(18) 0.62146(18) 0.88736(16) 0.0218(7) Uani 1 1 d U . .
C3 C 0.5201(2) 0.5604(2) 0.83364(18) 0.0364(9) Uani 1 1 d U . .
H3A H 0.5692 0.5287 0.8361 0.055 Uiso 1 1 calc R . .
H3B H 0.5083 0.5839 0.7888 0.055 Uiso 1 1 calc R . .
H3C H 0.4733 0.5292 0.8413 0.055 Uiso 1 1 calc R . .
C4 C 0.50684(19) 0.61038(19) 0.94909(16) 0.0247(8) Uani 1 1 d U . .
H4 H 0.4800 0.5644 0.9567 0.030 Uiso 1 1 calc R . .
C5 C 0.51724(19) 0.6645(2) 0.99906(17) 0.0266(8) Uani 1 1 d U . .
C6 C 0.4849(2) 0.6525(2) 1.06509(18) 0.0420(10) Uani 1 1 d U . .
H6A H 0.5261 0.6695 1.1028 0.063 Uiso 1 1 calc R . .
H6B H 0.4734 0.5987 1.0705 0.063 Uiso 1 1 calc R . .
H6C H 0.4343 0.6817 1.0646 0.063 Uiso 1 1 calc R . .
C7 C 0.55648(19) 0.7311(2) 0.98719(16) 0.0278(9) Uani 1 1 d . . .
H7 H 0.5637 0.7689 1.0213 0.033 Uiso 1 1 calc R . .
C8 C 0.58589(18) 0.74421(19) 0.92609(16) 0.0220(8) Uani 1 1 d . . .
C9 C 0.6275(2) 0.8181(2) 0.91557(17) 0.0339(9) Uani 1 1 d . . .
H9A H 0.6339 0.8476 0.9575 0.051 Uiso 1 1 calc R . .
H9B H 0.5940 0.8465 0.8792 0.051 Uiso 1 1 calc R . .
H9C H 0.6817 0.8081 0.9031 0.051 Uiso 1 1 calc R . .
C10 C 0.93300(17) 0.62926(18) 0.73125(14) 0.0164(7) Uani 1 1 d . . .
C11 C 0.96045(18) 0.55450(18) 0.73785(15) 0.0195(7) Uani 1 1 d . . .
C12 C 0.90172(19) 0.48915(18) 0.72335(18) 0.0292(9) Uani 1 1 d . . .
H12A H 0.9324 0.4415 0.7293 0.044 Uiso 1 1 calc R . .
H12B H 0.8730 0.4927 0.6767 0.044 Uiso 1 1 calc R . .
H12C H 0.8616 0.4907 0.7546 0.044 Uiso 1 1 calc R . .
C13 C 1.04329(19) 0.54067(19) 0.75934(16) 0.0249(8) Uani 1 1 d . . .
H13 H 1.0618 0.4899 0.7647 0.030 Uiso 1 1 calc R . .
C14 C 1.09976(19) 0.5988(2) 0.77326(16) 0.0260(8) Uani 1 1 d . . .
C15 C 1.19048(19) 0.5826(2) 0.7953(2) 0.0394(10) Uani 1 1 d . . .
H15A H 1.2229 0.6130 0.7682 0.059 Uiso 1 1 calc R . .
H15B H 1.2011 0.5288 0.7887 0.059 Uiso 1 1 calc R . .
H15C H 1.2060 0.5955 0.8432 0.059 Uiso 1 1 calc R . .
C16 C 1.07141(18) 0.67255(19) 0.76689(15) 0.0229(8) Uani 1 1 d . . .
H16 H 1.1094 0.7129 0.7771 0.027 Uiso 1 1 calc R . .
C17 C 0.98871(18) 0.68915(18) 0.74596(15) 0.0187(7) Uani 1 1 d . . .
C18 C 0.96018(19) 0.77007(18) 0.74075(17) 0.0252(8) Uani 1 1 d . . .
H18A H 0.9312 0.7818 0.7786 0.038 Uiso 1 1 calc R . .
H18B H 0.9230 0.7775 0.6980 0.038 Uiso 1 1 calc R . .
H18C H 1.0078 0.8036 0.7422 0.038 Uiso 1 1 calc R . .
C19 C 0.69567(17) 0.68167(17) 0.41183(15) 0.0146(7) Uani 1 1 d . . .
C20 C 0.64464(18) 0.62866(17) 0.37346(15) 0.0173(7) Uani 1 1 d . . .
C21 C 0.5804(2) 0.58541(19) 0.40334(16) 0.0268(8) Uani 1 1 d . . .
H21A H 0.5331 0.6182 0.4057 0.040 Uiso 1 1 calc R . .
H21B H 0.6035 0.5684 0.4490 0.040 Uiso 1 1 calc R . .
H21C H 0.5630 0.5415 0.3749 0.040 Uiso 1 1 calc R . .
C22 C 0.65258(18) 0.61746(18) 0.30549(16) 0.0217(8) Uani 1 1 d . . .
H22 H 0.6185 0.5811 0.2798 0.026 Uiso 1 1 calc R . .
C23 C 0.70843(18) 0.6577(2) 0.27453(15) 0.0229(8) Uani 1 1 d . . .
C24 C 0.7129(2) 0.6458(2) 0.20051(16) 0.0397(10) Uani 1 1 d . . .
H24A H 0.7535 0.6065 0.1957 0.059 Uiso 1 1 calc R . .
H24B H 0.7292 0.6931 0.1809 0.059 Uiso 1 1 calc R . .
H24C H 0.6590 0.6302 0.1768 0.059 Uiso 1 1 calc R . .
C25 C 0.75867(18) 0.70911(19) 0.31379(16) 0.0225(8) Uani 1 1 d . . .
H25 H 0.7980 0.7366 0.2935 0.027 Uiso 1 1 calc R . .
C26 C 0.75372(17) 0.72192(18) 0.38144(15) 0.0177(7) Uani 1 1 d . . .
C27 C 0.81066(19) 0.77924(19) 0.42055(16) 0.0268(8) Uani 1 1 d . . .
H27A H 0.8594 0.7534 0.4443 0.040 Uiso 1 1 calc R . .
H27B H 0.7821 0.8049 0.4535 0.040 Uiso 1 1 calc R . .
H27C H 0.8274 0.8165 0.3891 0.040 Uiso 1 1 calc R . .
C28 C 0.40671(17) 0.86840(18) 0.57489(14) 0.0148(7) Uani 1 1 d . . .
C29 C 0.32747(18) 0.83736(18) 0.55855(15) 0.0177(7) Uani 1 1 d . . .
C30 C 0.31303(19) 0.75340(18) 0.56132(17) 0.0268(8) Uani 1 1 d . . .
H30A H 0.2546 0.7427 0.5469 0.040 Uiso 1 1 calc R . .
H30B H 0.3297 0.7354 0.6078 0.040 Uiso 1 1 calc R . .
H30C H 0.3454 0.7275 0.5312 0.040 Uiso 1 1 calc R . .
C31 C 0.26120(18) 0.88585(18) 0.54088(15) 0.0189(7) Uani 1 1 d . . .
H31 H 0.2076 0.8652 0.5300 0.023 Uiso 1 1 calc R . .
C32 C 0.27124(18) 0.96387(19) 0.53865(15) 0.0197(7) Uani 1 1 d . . .
C33 C 0.19634(19) 1.01487(19) 0.52441(17) 0.0276(8) Uani 1 1 d . . .
H33A H 0.1530 0.9892 0.4935 0.041 Uiso 1 1 calc R . .
H33B H 0.2113 1.0619 0.5036 0.041 Uiso 1 1 calc R . .
H33C H 0.1765 1.0264 0.5669 0.041 Uiso 1 1 calc R . .
C34 C 0.35052(19) 0.99317(19) 0.55369(16) 0.0224(8) Uani 1 1 d . . .
H34 H 0.3583 1.0463 0.5515 0.027 Uiso 1 1 calc R . .
C35 C 0.41855(18) 0.94666(18) 0.57178(15) 0.0183(7) Uani 1 1 d . . .
C36 C 0.50330(18) 0.97986(18) 0.58767(17) 0.0239(8) Uani 1 1 d . . .
H36A H 0.5348 0.9666 0.5517 0.036 Uiso 1 1 calc R . .
H36B H 0.5310 0.9597 0.6309 0.036 Uiso 1 1 calc R . .
H36C H 0.4993 1.0350 0.5908 0.036 Uiso 1 1 calc R . .
C37 C 0.59850(18) 0.61868(18) 0.64166(15) 0.0157(7) Uani 1 1 d . . .
C38 C 0.74130(17) 0.85153(17) 0.71702(15) 0.0158(7) Uani 1 1 d . . .
H38 H 0.7432 0.8296 0.7606 0.019 Uiso 1 1 calc R . .
C39 C 0.7179(2) 0.86891(19) 0.60984(17) 0.0281(9) Uani 1 1 d . . .
H39 H 0.7001 0.8614 0.5628 0.034 Uiso 1 1 calc R . .
C40 C 0.7569(2) 0.9310(2) 0.63763(17) 0.0309(9) Uani 1 1 d . . .
H40 H 0.7711 0.9745 0.6142 0.037 Uiso 1 1 calc R . .
C41 C 0.8158(2) 0.97084(18) 0.75680(16) 0.0246(8) Uani 1 1 d . . .
H41A H 0.7939 0.9656 0.7993 0.037 Uiso 1 1 calc R . .
H41B H 0.8084 1.0230 0.7405 0.037 Uiso 1 1 calc R . .
H41C H 0.8745 0.9583 0.7644 0.037 Uiso 1 1 calc R . .
C42 C 0.37385(18) 0.57772(18) 0.43698(16) 0.0222(8) Uani 1 1 d . . .
H42 H 0.4046 0.5452 0.4086 0.027 Uiso 1 1 calc R . .
Cl1 Cl 0.35260(5) 0.66591(5) 0.39492(4) 0.0270(2) Uani 1 1 d . . .
Cl2 Cl 0.28106(5) 0.53141(5) 0.44616(5) 0.0308(2) Uani 1 1 d . . .
Cl3 Cl 0.43556(5) 0.59150(5) 0.51589(4) 0.0245(2) Uani 1 1 d . . .
C43A C 0.8965(7) 0.4781(5) 0.4064(5) 0.086(3) Uani 0.50 1 d PDU A 1
Cl4A Cl 0.9688(3) 0.4844(3) 0.4781(2) 0.0936(12) Uani 0.33 1 d PDU . 1
Cl5A Cl 0.8891(6) 0.5620(4) 0.3688(4) 0.161(3) Uani 0.33 1 d PDU A 1
Cl6A Cl 0.8180(5) 0.4243(4) 0.4017(3) 0.168(2) Uani 0.33 1 d PDU A 1
C43B C 0.8097(10) 0.4623(8) 0.3941(11) 0.086(3) Uani 0.30 1 d PDU B 2
H43B H 0.8075 0.4712 0.4431 0.103 Uiso 0.30 1 calc PR B 2
Cl4B Cl 0.8511(4) 0.5351(4) 0.3680(3) 0.0936(12) Uani 0.30 1 d PDU B 2
Cl5B Cl 0.7107(5) 0.4297(4) 0.3578(4) 0.161(3) Uani 0.30 1 d PDU B 2
Cl6B Cl 0.8760(6) 0.3791(6) 0.3904(7) 0.168(2) Uani 0.30 1 d PDU B 2
Cl4C Cl 0.9502(5) 0.5455(6) 0.4047(4) 0.0936(12) Uani 0.17 1 d PDU A 3
Cl5C Cl 0.7877(7) 0.4967(7) 0.3863(7) 0.161(3) Uani 0.17 1 d PDU A 3
Cl6C Cl 0.9078(11) 0.3857(8) 0.3925(13) 0.168(2) Uani 0.17 1 d PDU A 3
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'
Cl Cl 0.1484 0.1585 '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
C37 Fe1 N1 88.30(11) . . ?
C37 Fe1 N3 91.90(11) . . ?
N1 Fe1 N3 179.80(11) . . ?
C37 Fe1 N4 92.07(11) . . ?
N1 Fe1 N4 90.93(10) . . ?
N3 Fe1 N4 89.06(10) . . ?
C37 Fe1 N2 88.58(11) . . ?
N1 Fe1 N2 89.20(10) . . ?
N3 Fe1 N2 90.81(10) . . ?
N4 Fe1 N2 179.34(10) . . ?
C37 Fe1 N6 178.30(11) . . ?
N1 Fe1 N6 90.18(10) . . ?
N3 Fe1 N6 89.62(10) . . ?
N4 Fe1 N6 88.71(10) . . ?
N2 Fe1 N6 90.64(10) . . ?
C(A1 N1 C(A2 105.7(2) . . ?
C(A1 N1 Fe1 126.8(2) . . ?
C(A2 N1 Fe1 127.40(19) . . ?
C(A4 N2 C(A3 105.9(2) . . ?
C(A4 N2 Fe1 126.35(19) . . ?
C(A3 N2 Fe1 127.72(19) . . ?
C(A5 N3 C(A6 105.6(2) . . ?
C(A5 N3 Fe1 126.4(2) . . ?
C(A6 N3 Fe1 128.05(19) . . ?
C(A8 N4 C(A7 106.2(2) . . ?
C(A8 N4 Fe1 125.8(2) . . ?
C(A7 N4 Fe1 127.95(19) . . ?
C38 N6 C39 104.9(3) . . ?
C38 N6 Fe1 127.1(2) . . ?
C39 N6 Fe1 128.0(2) . . ?
C38 N7 C40 106.8(3) . . ?
C38 N7 C41 127.1(3) . . ?
C40 N7 C41 126.1(3) . . ?
N1 C(A1 C(M4 126.0(3) . . ?
N1 C(A1 C(B1 110.0(3) . . ?
C(M4 C(A1 C(B1 123.9(3) . . ?
N1 C(A2 C(M1 125.9(3) . . ?
N1 C(A2 C(B2 109.9(3) . . ?
C(M1 C(A2 C(B2 124.1(3) . . ?
N2 C(A3 C(M1 125.1(3) . . ?
N2 C(A3 C(B3 109.8(2) . . ?
C(M1 C(A3 C(B3 124.9(3) . . ?
N2 C(A4 C(M2 125.9(3) . . ?
N2 C(A4 C(B4 109.7(3) . . ?
C(M2 C(A4 C(B4 124.2(3) . . ?
N3 C(A5 C(M2 126.2(3) . . ?
N3 C(A5 C(B5 110.1(3) . . ?
C(M2 C(A5 C(B5 123.7(3) . . ?
N3 C(A6 C(M3 125.7(3) . . ?
N3 C(A6 C(B6 109.9(3) . . ?
C(M3 C(A6 C(B6 124.1(3) . . ?
N4 C(A7 C(M3 126.1(3) . . ?
N4 C(A7 C(B7 109.5(2) . . ?
C(M3 C(A7 C(B7 124.2(3) . . ?
N4 C(A8 C(M4 126.6(3) . . ?
N4 C(A8 C(B8 109.8(3) . . ?
C(M4 C(A8 C(B8 123.6(3) . . ?
C(B2 C(B1 C(A1 107.2(3) . . ?
C(B2 C(B1 H(B1 126.4 . . ?
C(A1 C(B1 H(B1 126.4 . . ?
C(B1 C(B2 C(A2 107.1(3) . . ?
C(B1 C(B2 H(B2 126.5 . . ?
C(A2 C(B2 H(B2 126.5 . . ?
C(B4 C(B3 C(A3 107.0(3) . . ?
C(B4 C(B3 H(B3 126.5 . . ?
C(A3 C(B3 H(B3 126.5 . . ?
C(B3 C(B4 C(A4 107.6(3) . . ?
C(B3 C(B4 H(B4 126.2 . . ?
C(A4 C(B4 H(B4 126.2 . . ?
C(B6 C(B5 C(A5 107.2(3) . . ?
C(B6 C(B5 H(B5 126.4 . . ?
C(A5 C(B5 H(B5 126.4 . . ?
C(B5 C(B6 C(A6 107.2(3) . . ?
C(B5 C(B6 H(B6 126.4 . . ?
C(A6 C(B6 H(B6 126.4 . . ?
C(B8 C(B7 C(A7 106.9(3) . . ?
C(B8 C(B7 H(B7 126.5 . . ?
C(A7 C(B7 H(B7 126.5 . . ?
C(B7 C(B8 C(A8 107.6(3) . . ?
C(B7 C(B8 H(B8 126.2 . . ?
C(A8 C(B8 H(B8 126.2 . . ?
C(A3 C(M1 C(A2 122.7(3) . . ?
C(A3 C(M1 C1 119.2(3) . . ?
C(A2 C(M1 C1 118.1(3) . . ?
C(A4 C(M2 C(A5 123.0(3) . . ?
C(A4 C(M2 C10 119.0(3) . . ?
C(A5 C(M2 C10 118.0(3) . . ?
C(A7 C(M3 C(A6 122.2(3) . . ?
C(A7 C(M3 C19 118.5(3) . . ?
C(A6 C(M3 C19 119.3(3) . . ?
C(A1 C(M4 C(A8 123.0(3) . . ?
C(A1 C(M4 C28 118.2(3) . . ?
C(A8 C(M4 C28 118.8(3) . . ?
C2 C1 C8 119.8(3) . . ?
C2 C1 C(M1 120.3(3) . . ?
C8 C1 C(M1 119.8(3) . . ?
C1 C2 C4 119.6(3) . . ?
C1 C2 C3 121.2(3) . . ?
C4 C2 C3 119.2(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C2 121.6(3) . . ?
C5 C4 H4 119.2 . . ?
C2 C4 H4 119.2 . . ?
C4 C5 C7 118.5(3) . . ?
C4 C5 C6 121.1(3) . . ?
C7 C5 C6 120.5(3) . . ?
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 . . ?
C5 C7 C8 121.7(3) . . ?
C5 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C1 C8 C7 118.8(3) . . ?
C1 C8 C9 121.6(3) . . ?
C7 C8 C9 119.5(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C17 120.2(3) . . ?
C11 C10 C(M2 121.3(3) . . ?
C17 C10 C(M2 118.4(3) . . ?
C13 C11 C10 119.0(3) . . ?
C13 C11 C12 119.7(3) . . ?
C10 C11 C12 121.3(3) . . ?
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 . . ?
C14 C13 C11 121.9(3) . . ?
C14 C13 H13 119.0 . . ?
C11 C13 H13 119.0 . . ?
C16 C14 C13 118.3(3) . . ?
C16 C14 C15 120.5(3) . . ?
C13 C14 C15 121.2(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 C17 121.8(3) . . ?
C14 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C10 118.8(3) . . ?
C16 C17 C18 120.1(3) . . ?
C10 C17 C18 121.1(3) . . ?
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 C26 119.5(3) . . ?
C20 C19 C(M3 119.0(3) . . ?
C26 C19 C(M3 121.6(3) . . ?
C22 C20 C19 119.1(3) . . ?
C22 C20 C21 119.5(3) . . ?
C19 C20 C21 121.4(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C20 122.1(3) . . ?
C23 C22 H22 118.9 . . ?
C20 C22 H22 118.9 . . ?
C22 C23 C25 117.6(3) . . ?
C22 C23 C24 120.4(3) . . ?
C25 C23 C24 122.0(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C23 122.5(3) . . ?
C26 C25 H25 118.7 . . ?
C23 C25 H25 118.7 . . ?
C25 C26 C19 119.2(3) . . ?
C25 C26 C27 119.2(3) . . ?
C19 C26 C27 121.7(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C35 C28 C29 120.4(3) . . ?
C35 C28 C(M4 119.2(3) . . ?
C29 C28 C(M4 120.4(3) . . ?
C31 C29 C28 118.8(3) . . ?
C31 C29 C30 119.7(3) . . ?
C28 C29 C30 121.5(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 C32 121.8(3) . . ?
C29 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C31 C32 C34 118.3(3) . . ?
C31 C32 C33 119.9(3) . . ?
C34 C32 C33 121.7(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C32 121.7(3) . . ?
C35 C34 H34 119.1 . . ?
C32 C34 H34 119.1 . . ?
C34 C35 C28 118.9(3) . . ?
C34 C35 C36 120.5(3) . . ?
C28 C35 C36 120.5(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 Fe1 176.2(3) . . ?
N6 C38 N7 111.8(3) . . ?
N6 C38 H38 124.1 . . ?
N7 C38 H38 124.1 . . ?
C40 C39 N6 109.7(3) . . ?
C40 C39 H39 125.1 . . ?
N6 C39 H39 125.1 . . ?
C39 C40 N7 106.8(3) . . ?
C39 C40 H40 126.6 . . ?
N7 C40 H40 126.6 . . ?
N7 C41 H41A 109.5 . . ?
N7 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N7 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Cl3 C42 Cl2 111.04(17) . . ?
Cl3 C42 Cl1 110.26(17) . . ?
Cl2 C42 Cl1 110.21(17) . . ?
Cl3 C42 H42 108.4 . . ?
Cl2 C42 H42 108.4 . . ?
Cl1 C42 H42 108.4 . . ?
Cl4C C43A Cl6A 162.8(8) . . ?
Cl6A C43A Cl5A 120.4(8) . . ?
Cl4C C43A Cl6C 134.1(10) . . ?
Cl6A C43A Cl6C 61.2(7) . . ?
Cl5A C43A Cl6C 143.1(11) . . ?
Cl4C C43A Cl4A 68.3(6) . . ?
Cl6A C43A Cl4A 122.5(7) . . ?
Cl5A C43A Cl4A 108.2(7) . . ?
Cl6C C43A Cl4A 97.0(9) . . ?
Cl4C C43A Cl5C 114.9(7) . . ?
Cl6A C43A Cl5C 47.8(5) . . ?
Cl5A C43A Cl5C 74.8(6) . . ?
Cl6C C43A Cl5C 105.9(9) . . ?
Cl4A C43A Cl5C 135.1(8) . . ?
Cl4A Cl4A C43A 156.8(7) 3_766 . ?
Cl4B C43B Cl5B 123.1(12) . . ?
Cl4B C43B Cl6B 110.3(11) . . ?
Cl5B C43B Cl6B 103.7(9) . . ?
Cl4B C43B H43B 106.2 . . ?
Cl5B C43B H43B 106.2 . . ?
Cl6B C43B H43B 106.2 . . ?
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 C37 1.929(3) . ?
Fe1 N1 1.974(2) . ?
Fe1 N3 1.977(2) . ?
Fe1 N4 1.987(2) . ?
Fe1 N2 1.991(2) . ?
Fe1 N6 2.026(2) . ?
N1 C(A1 1.377(3) . ?
N1 C(A2 1.382(4) . ?
N2 C(A4 1.376(3) . ?
N2 C(A3 1.381(4) . ?
N3 C(A5 1.377(3) . ?
N3 C(A6 1.383(4) . ?
N4 C(A8 1.377(3) . ?
N4 C(A7 1.378(4) . ?
N5 C37 1.155(4) . ?
N6 C38 1.331(4) . ?
N6 C39 1.370(4) . ?
N7 C38 1.331(4) . ?
N7 C40 1.367(4) . ?
N7 C41 1.471(4) . ?
C(A1 C(M4 1.391(4) . ?
C(A1 C(B1 1.433(4) . ?
C(A2 C(M1 1.395(4) . ?
C(A2 C(B2 1.435(4) . ?
C(A3 C(M1 1.394(4) . ?
C(A3 C(B3 1.434(4) . ?
C(A4 C(M2 1.392(4) . ?
C(A4 C(B4 1.432(4) . ?
C(A5 C(M2 1.399(4) . ?
C(A5 C(B5 1.432(4) . ?
C(A6 C(M3 1.397(4) . ?
C(A6 C(B6 1.431(4) . ?
C(A7 C(M3 1.390(4) . ?
C(A7 C(B7 1.446(4) . ?
C(A8 C(M4 1.396(4) . ?
C(A8 C(B8 1.434(4) . ?
C(B1 C(B2 1.353(4) . ?
C(B1 H(B1 0.9500 . ?
C(B2 H(B2 0.9500 . ?
C(B3 C(B4 1.348(4) . ?
C(B3 H(B3 0.9500 . ?
C(B4 H(B4 0.9500 . ?
C(B5 C(B6 1.351(4) . ?
C(B5 H(B5 0.9500 . ?
C(B6 H(B6 0.9500 . ?
C(B7 C(B8 1.349(4) . ?
C(B7 H(B7 0.9500 . ?
C(B8 H(B8 0.9500 . ?
C(M1 C1 1.506(4) . ?
C(M2 C10 1.503(4) . ?
C(M3 C19 1.503(4) . ?
C(M4 C28 1.498(4) . ?
C1 C2 1.390(4) . ?
C1 C8 1.399(4) . ?
C2 C4 1.399(4) . ?
C2 C3 1.516(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.375(4) . ?
C4 H4 0.9500 . ?
C5 C7 1.382(5) . ?
C5 C6 1.515(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.403(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.506(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.398(4) . ?
C10 C17 1.403(4) . ?
C11 C13 1.388(4) . ?
C11 C12 1.507(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.386(4) . ?
C13 H13 0.9500 . ?
C14 C16 1.385(4) . ?
C14 C15 1.518(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.393(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.506(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.405(4) . ?
C19 C26 1.406(4) . ?
C20 C22 1.401(4) . ?
C20 C21 1.504(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.384(4) . ?
C22 H22 0.9500 . ?
C23 C25 1.388(4) . ?
C23 C24 1.509(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.387(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.514(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C35 1.401(4) . ?
C28 C29 1.407(4) . ?
C29 C31 1.391(4) . ?
C29 C30 1.507(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.392(4) . ?
C31 H31 0.9500 . ?
C32 C34 1.394(4) . ?
C32 C33 1.520(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.392(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.503(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38 0.9500 . ?
C39 C40 1.347(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 Cl3 1.756(3) . ?
C42 Cl2 1.770(3) . ?
C42 Cl1 1.782(3) . ?
C42 H42 1.0000 . ?
C43A Cl4C 1.490(11) . ?
C43A Cl6A 1.597(11) . ?
C43A Cl5A 1.661(10) . ?
C43A Cl6C 1.674(14) . ?
C43A Cl4A 1.719(10) . ?
C43A Cl5C 1.806(13) . ?
Cl4A Cl4A 1.360(8) 3_766 ?
C43B Cl4B 1.584(15) . ?
C43B Cl5B 1.775(16) . ?
C43B Cl6B 1.842(15) . ?
C43B H43B 1.0000 . ?
