#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:59:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179909 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/05/7020563.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_7020563
loop_
_publ_author_name
'Leeland, James W.'
'Finn, Colin'
'Escuyer, Bérengère'
'Kawaguchi, Hiroyuki'
'Nichol, Gary S.'
'Slawin, Alexandra M. Z.'
'Love, Jason B.'
_publ_section_title
;
 Synthesis and structures of transition metal pacman complexes of
 heteroditopic Schiff-base pyrrole macrocycles.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13815
_journal_page_last               13831
_journal_paper_doi               10.1039/c2dt31850d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C73 H83 Fe2 N8 O10'
_chemical_formula_sum            'C73 H83 Fe2 N8 O10'
_chemical_formula_weight         1344.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                95.077(8)
_cell_angle_beta                 90.782(6)
_cell_angle_gamma                95.088(11)
_cell_formula_units_Z            2
_cell_length_a                   12.120(3)
_cell_length_b                   13.077(3)
_cell_length_c                   20.726(5)
_cell_measurement_reflns_used    10937
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      2.4
_cell_volume                     3258.4(14)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)
;
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Giacovazzo, 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type
;
Rigaku Mercury (2x2 bin mode)
;
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_sigmaI/netI    0.0956
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20681
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.368
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1418
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.132
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         11277
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1333P)²+4.6907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2247
_refine_ls_wR_factor_ref         0.2489
_reflns_number_gt                8773
_reflns_number_total             11277
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2dt31850d.txt
_cod_data_source_block           Fe2(2+2LP)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7020563
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
C1 C 0.3244(4) 0.1526(3) 0.9375(2) 0.0279(9) Uani 1 1 d .
H1 H 0.3457 0.1136 0.9714 0.033 Uiso 1 1 calc R
C2 C 0.3839(4) 0.2491(3) 0.9283(2) 0.0264(9) Uani 1 1 d .
C3 C 0.4705(4) 0.3071(4) 0.9633(2) 0.0321(10) Uani 1 1 d .
H3 H 0.5071 0.2892 1.0009 0.039 Uiso 1 1 calc R
C4 C 0.4931(4) 0.3970(4) 0.9319(2) 0.0329(10) Uani 1 1 d .
H4 H 0.5481 0.4519 0.9441 0.039 Uiso 1 1 calc R
C5 C 0.4188(4) 0.3899(3) 0.8790(2) 0.0277(9) Uani 1 1 d .
C6 C 0.4048(4) 0.4646(3) 0.8276(2) 0.0287(10) Uani 1 1 d .
C7 C 0.4668(4) 0.5706(4) 0.8506(2) 0.0343(11) Uani 1 1 d .
H7A H 0.4341 0.5968 0.8916 0.041 Uiso 1 1 calc R
H7B H 0.5451 0.5602 0.8601 0.041 Uiso 1 1 calc R
C8 C 0.4644(5) 0.6529(4) 0.8028(3) 0.0464(13) Uani 1 1 d .
H8A H 0.4957 0.6277 0.7617 0.070 Uiso 1 1 calc R
H8B H 0.5082 0.7158 0.8207 0.070 Uiso 1 1 calc R
H8C H 0.3877 0.6679 0.7954 0.070 Uiso 1 1 calc R
C9 C 0.4507(4) 0.4209(4) 0.7624(2) 0.0302(10) Uani 1 1 d .
H9A H 0.4126 0.3515 0.7505 0.036 Uiso 1 1 calc R
H9B H 0.4319 0.4655 0.7284 0.036 Uiso 1 1 calc R
C10 C 0.5763(4) 0.4125(5) 0.7623(3) 0.0420(12) Uani 1 1 d .
H10A H 0.6153 0.4817 0.7689 0.063 Uiso 1 1 calc R
H10B H 0.5969 0.3788 0.7207 0.063 Uiso 1 1 calc R
H10C H 0.5968 0.3718 0.7974 0.063 Uiso 1 1 calc R
C11 C 0.2816(4) 0.4747(3) 0.8203(2) 0.0260(9) Uani 1 1 d .
C12 C 0.2214(4) 0.5487(3) 0.8534(2) 0.0279(9) Uani 1 1 d .
H12 H 0.2509 0.6042 0.8831 0.033 Uiso 1 1 calc R
C13 C 0.1092(4) 0.5262(3) 0.8346(2) 0.0298(10) Uani 1 1 d .
H13 H 0.0485 0.5624 0.8494 0.036 Uiso 1 1 calc R
C14 C 0.1056(4) 0.4400(3) 0.7899(2) 0.0287(10) Uani 1 1 d .
C15 C 0.0182(4) 0.3970(3) 0.7476(2) 0.0295(10) Uani 1 1 d .
H15 H -0.0543 0.4179 0.7537 0.035 Uiso 1 1 calc R
C16 C -0.0501(4) 0.2797(4) 0.6590(2) 0.0301(10) Uani 1 1 d .
C17 C -0.1623(4) 0.2863(4) 0.6695(2) 0.0329(10) Uani 1 1 d .
H17 H -0.1846 0.3260 0.7069 0.039 Uiso 1 1 calc R
C18 C -0.2429(4) 0.2359(4) 0.6265(3) 0.0404(12) Uani 1 1 d .
H18 H -0.3193 0.2417 0.6342 0.048 Uiso 1 1 calc R
C19 C -0.2105(5) 0.1776(4) 0.5727(3) 0.0443(13) Uani 1 1 d .
H19 H -0.2650 0.1442 0.5427 0.053 Uiso 1 1 calc R
C20 C -0.0977(4) 0.1669(4) 0.5613(3) 0.0382(11) Uani 1 1 d .
H20 H -0.0763 0.1252 0.5245 0.046 Uiso 1 1 calc R
C21 C -0.0185(4) 0.2174(4) 0.6041(2) 0.0319(10) Uani 1 1 d .
C22 C 0.1351(4) 0.1434(4) 0.5474(2) 0.0343(11) Uani 1 1 d .
H22A H 0.0827 0.0808 0.5401 0.041 Uiso 1 1 calc R
H22B H 0.2077 0.1220 0.5609 0.041 Uiso 1 1 calc R
C23 C 0.1476(4) 0.1954(4) 0.4847(2) 0.0380(11) Uani 1 1 d .
H23A H 0.0747 0.2149 0.4704 0.046 Uiso 1 1 calc R
H23B H 0.1986 0.2589 0.4921 0.046 Uiso 1 1 calc R
C24 C 0.3086(5) 0.1208(5) 0.4433(3) 0.0514(14) Uani 1 1 d .
H24A H 0.3260 0.0493 0.4308 0.062 Uiso 1 1 calc R
H24B H 0.3297 0.1375 0.4896 0.062 Uiso 1 1 calc R
C25 C 0.3763(5) 0.1925(4) 0.4038(3) 0.0497(14) Uani 1 1 d .
H25A H 0.4561 0.1867 0.4119 0.060 Uiso 1 1 calc R
H25B H 0.3600 0.1731 0.3571 0.060 Uiso 1 1 calc R
C26 C 0.4168(5) 0.3675(5) 0.3844(3) 0.0590(16) Uani 1 1 d .
H26A H 0.4149 0.3438 0.3377 0.071 Uiso 1 1 calc R
H26B H 0.4949 0.3748 0.4001 0.071 Uiso 1 1 calc R
C27 C 0.3673(5) 0.4699(5) 0.3951(3) 0.0527(15) Uani 1 1 d .
H27A H 0.3521 0.4834 0.4418 0.063 Uiso 1 1 calc R
H27B H 0.4223 0.5252 0.3833 0.063 Uiso 1 1 calc R
C28 C 0.1697(5) 0.4441(5) 0.3914(3) 0.0487(14) Uani 1 1 d .
H28A H 0.1777 0.3768 0.4086 0.058 Uiso 1 1 calc R
H28B H 0.1070 0.4343 0.3597 0.058 Uiso 1 1 calc R
C29 C 0.1419(5) 0.5197(4) 0.4463(2) 0.0439(13) Uani 1 1 d .
H29A H 0.1757 0.5894 0.4393 0.053 Uiso 1 1 calc R
H29B H 0.0606 0.5220 0.4483 0.053 Uiso 1 1 calc R
C30 C 0.1717(4) 0.5545(4) 0.5609(2) 0.0353(11) Uani 1 1 d .
C31 C 0.1199(5) 0.6459(4) 0.5603(3) 0.0432(13) Uani 1 1 d .
H31 H 0.0917 0.6655 0.5206 0.052 Uiso 1 1 calc R
C32 C 0.1097(5) 0.7077(4) 0.6169(3) 0.0461(13) Uani 1 1 d .
H32 H 0.0762 0.7705 0.6159 0.055 Uiso 1 1 calc R
C33 C 0.1476(5) 0.6792(4) 0.6749(3) 0.0439(13) Uani 1 1 d .
H33 H 0.1406 0.7220 0.7139 0.053 Uiso 1 1 calc R
C34 C 0.1963(4) 0.5870(4) 0.6760(2) 0.0364(11) Uani 1 1 d .
H34 H 0.2216 0.5671 0.7162 0.044 Uiso 1 1 calc R
C35 C 0.2090(4) 0.5232(4) 0.6198(2) 0.0306(10) Uani 1 1 d .
C36 C 0.3359(4) 0.3988(4) 0.5899(2) 0.0310(10) Uani 1 1 d .
H36 H 0.3633 0.4407 0.5574 0.037 Uiso 1 1 calc R
C37 C 0.3825(4) 0.3048(4) 0.5990(2) 0.0314(10) Uani 1 1 d .
C38 C 0.4678(4) 0.2565(4) 0.5689(2) 0.0347(11) Uani 1 1 d .
H38 H 0.5119 0.2807 0.5348 0.042 Uiso 1 1 calc R
C39 C 0.4767(4) 0.1644(4) 0.5986(2) 0.0372(11) Uani 1 1 d .
H39 H 0.5280 0.1148 0.5884 0.045 Uiso 1 1 calc R
C40 C 0.3958(4) 0.1601(4) 0.6459(2) 0.0294(10) Uani 1 1 d .
C41 C 0.3696(4) 0.0805(4) 0.6947(2) 0.0323(10) Uani 1 1 d .
C42 C 0.4106(4) -0.0232(4) 0.6675(3) 0.0369(11) Uani 1 1 d .
H42A H 0.3690 -0.0472 0.6267 0.044 Uiso 1 1 calc R
H42B H 0.4898 -0.0112 0.6567 0.044 Uiso 1 1 calc R
C43 C 0.3981(5) -0.1087(4) 0.7133(3) 0.0464(13) Uani 1 1 d .
H43A H 0.4516 -0.0928 0.7495 0.070 Uiso 1 1 calc R
H43B H 0.4119 -0.1745 0.6898 0.070 Uiso 1 1 calc R
H43C H 0.3228 -0.1134 0.7301 0.070 Uiso 1 1 calc R
C44 C 0.4264(4) 0.1168(4) 0.7612(2) 0.0343(11) Uani 1 1 d .
H44A H 0.4017 0.1850 0.7760 0.041 Uiso 1 1 calc R
H44B H 0.3998 0.0682 0.7927 0.041 Uiso 1 1 calc R
C45 C 0.5534(4) 0.1259(4) 0.7630(3) 0.0424(12) Uani 1 1 d .
H45A H 0.5794 0.0578 0.7522 0.064 Uiso 1 1 calc R
H45B H 0.5805 0.1528 0.8065 0.064 Uiso 1 1 calc R
H45C H 0.5813 0.1729 0.7314 0.064 Uiso 1 1 calc R
C46 C 0.2441(4) 0.0689(3) 0.7016(2) 0.0274(9) Uani 1 1 d .
C47 C 0.1693(4) -0.0075(3) 0.6704(2) 0.0313(10) Uani 1 1 d .
H47 H 0.1872 -0.0619 0.6400 0.038 Uiso 1 1 calc R
C48 C 0.0637(4) 0.0106(3) 0.6917(2) 0.0322(10) Uani 1 1 d .
H48 H -0.0038 -0.0291 0.6790 0.039 Uiso 1 1 calc R
C49 C 0.0765(4) 0.0983(3) 0.7355(2) 0.0275(9) Uani 1 1 d .
C50 C -0.0020(4) 0.1377(3) 0.7787(2) 0.0278(9) Uani 1 1 d .
H50 H -0.0781 0.1132 0.7741 0.033 Uiso 1 1 calc R
C51 C -0.0429(4) 0.2529(3) 0.8686(2) 0.0257(9) Uani 1 1 d .
C52 C -0.1584(4) 0.2451(4) 0.8595(2) 0.0306(10) Uani 1 1 d .
H52 H -0.1911 0.2091 0.8211 0.037 Uiso 1 1 calc R
C53 C -0.2252(4) 0.2896(4) 0.9058(2) 0.0312(10) Uani 1 1 d .
H53 H -0.3034 0.2824 0.8999 0.037 Uiso 1 1 calc R
C54 C -0.1771(4) 0.3446(4) 0.9612(2) 0.0320(10) Uani 1 1 d .
H54 H -0.2230 0.3739 0.9933 0.038 Uiso 1 1 calc R
C55 C -0.0624(4) 0.3574(3) 0.9701(2) 0.0287(10) Uani 1 1 d .
H55 H -0.0302 0.3965 1.0076 0.034 Uiso 1 1 calc R
C56 C 0.0050(4) 0.3124(3) 0.9235(2) 0.0266(9) Uani 1 1 d .
C57 C 0.1761(4) 0.3834(4) 0.9802(2) 0.0309(10) Uani 1 1 d .
H57A H 0.1373 0.4462 0.9903 0.037 Uiso 1 1 calc R
H57B H 0.2524 0.4052 0.9674 0.037 Uiso 1 1 calc R
C58 C 0.1811(5) 0.3245(4) 1.0409(2) 0.0398(12) Uani 1 1 d .
H58A H 0.1503 0.2522 1.0300 0.048 Uiso 1 1 calc R
H58B H 0.2594 0.3235 1.0547 0.048 Uiso 1 1 calc R
C59 C 0.1839(4) 0.4326(4) 1.1431(2) 0.0372(11) Uani 1 1 d .
H59A H 0.1601 0.5033 1.1457 0.045 Uiso 1 1 calc R
H59B H 0.2634 0.4365 1.1324 0.045 Uiso 1 1 calc R
C60 C 0.1673(4) 0.3882(4) 1.2077(2) 0.0373(11) Uani 1 1 d .
H60A H 0.1970 0.4391 1.2433 0.045 Uiso 1 1 calc R
H60B H 0.0873 0.3715 1.2147 0.045 Uiso 1 1 calc R
C61 C 0.1851(5) 0.2318(4) 1.2556(3) 0.0428(12) Uani 1 1 d .
H61A H 0.1032 0.2202 1.2531 0.051 Uiso 1 1 calc R
H61B H 0.2071 0.2646 1.2993 0.051 Uiso 1 1 calc R
C62 C 0.2356(5) 0.1294(4) 1.2438(3) 0.0460(13) Uani 1 1 d .
H62A H 0.3150 0.1436 1.2344 0.055 Uiso 1 1 calc R
H62B H 0.2309 0.0942 1.2842 0.055 Uiso 1 1 calc R
C63 C 0.1977(5) 0.0996(4) 1.1306(2) 0.0384(11) Uani 1 1 d .
H63A H 0.2767 0.1200 1.1228 0.046 Uiso 1 1 calc R
H63B H 0.1554 0.1604 1.1275 0.046 Uiso 1 1 calc R
C64 C 0.1542(4) 0.0136(4) 1.0819(2) 0.0341(11) Uani 1 1 d .
H64A H 0.1936 -0.0486 1.0863 0.041 Uiso 1 1 calc R
H64B H 0.0740 -0.0040 1.0876 0.041 Uiso 1 1 calc R
C65 C 0.1516(4) -0.0158(4) 0.9662(2) 0.0313(10) Uani 1 1 d .
C66 C 0.1006(4) -0.1145(4) 0.9674(2) 0.0381(11) Uani 1 1 d .
H66 H 0.0795 -0.1386 1.0078 0.046 Uiso 1 1 calc R
C67 C 0.0797(4) -0.1791(4) 0.9112(3) 0.0394(12) Uani 1 1 d .
H67 H 0.0457 -0.2470 0.9134 0.047 Uiso 1 1 calc R
C68 C 0.1082(4) -0.1446(4) 0.8520(2) 0.0369(11) Uani 1 1 d .
H68 H 0.0921 -0.1882 0.8133 0.044 Uiso 1 1 calc R
C69 C 0.1606(4) -0.0459(4) 0.8494(2) 0.0350(11) Uani 1 1 d .
H69 H 0.1798 -0.0227 0.8085 0.042 Uiso 1 1 calc R
C70 C 0.1855(4) 0.0196(3) 0.9054(2) 0.0288(10) Uani 1 1 d .
N1 N 0.2408(3) 0.1183(3) 0.89928(18) 0.0279(8) Uani 1 1 d .
N2 N 0.3523(3) 0.3008(3) 0.87636(18) 0.0278(8) Uani 1 1 d .
N3 N 0.2116(3) 0.4055(3) 0.78150(18) 0.0270(8) Uani 1 1 d .
N4 N 0.0367(3) 0.3284(3) 0.70007(18) 0.0277(8) Uani 1 1 d .
N5 N 0.2556(3) 0.4272(3) 0.62652(18) 0.0286(8) Uani 1 1 d .
N6 N 0.3390(3) 0.2452(3) 0.64674(18) 0.0284(8) Uani 1 1 d .
N7 N 0.1885(3) 0.1361(3) 0.74176(17) 0.0253(8) Uani 1 1 d .
N8 N 0.0317(3) 0.2085(3) 0.82496(18) 0.0263(8) Uani 1 1 d .
O1 O 0.0948(3) 0.2127(3) 0.59858(16) 0.0344(8) Uani 1 1 d .
O2 O 0.1905(3) 0.1267(3) 0.43532(19) 0.0498(10) Uani 1 1 d .
O3 O 0.3523(3) 0.2945(3) 0.41971(19) 0.0503(10) Uani 1 1 d .
O4 O 0.2678(4) 0.4741(3) 0.35888(19) 0.0532(10) Uani 1 1 d .
O5 O 0.1837(3) 0.4884(3) 0.50610(16) 0.0433(9) Uani 1 1 d .
O6 O 0.1192(2) 0.3212(2) 0.92657(15) 0.0277(7) Uani 1 1 d .
O7 O 0.1209(3) 0.3692(3) 1.09345(16) 0.0398(8) Uani 1 1 d .
O8 O 0.2236(3) 0.2977(3) 1.20736(17) 0.0397(8) Uani 1 1 d .
O9 O 0.1854(3) 0.0621(3) 1.19287(17) 0.0441(9) Uani 1 1 d .
O10 O 0.1741(3) 0.0518(2) 1.01983(16) 0.0357(8) Uani 1 1 d .
Fe01 Fe 0.20710(5) 0.30624(5) 0.69174(3) 0.0277(2) Uani 1 1 d .
Fe02 Fe 0.20755(5) 0.23370(5) 0.83271(3) 0.0263(2) Uani 1 1 d .
C101 C 0.4667(8) 1.0003(9) 0.0648(7) 0.143(5) Uani 1 1 d DU
H101 H 0.4409 0.9969 0.1077 0.172 Uiso 1 1 calc R
C102 C 0.4193(8) 0.9311(8) 0.0145(6) 0.115(4) Uani 1 1 d DU
H102 H 0.3617 0.8825 0.0262 0.139 Uiso 1 1 calc R
C103 C 0.4473(8) 0.9250(7) -0.0519(6) 0.155(5) Uani 1 1 d DU
H103 H 0.4120 0.8762 -0.0841 0.186 Uiso 1 1 calc R
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'
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
N1 C1 C2 119.7(4) . .
N1 C1 H1 120.2 . .
C2 C1 H1 120.2 . .
N2 C2 C3 109.9(4) . .
N2 C2 C1 117.8(4) . .
C3 C2 C1 132.3(4) . .
C2 C3 C4 106.5(4) . .
C2 C3 H3 126.7 . .
C4 C3 H3 126.7 . .
C3 C4 C5 106.5(4) . .
C3 C4 H4 126.8 . .
C5 C4 H4 126.8 . .
N2 C5 C4 110.6(4) . .
N2 C5 C6 119.2(4) . .
C4 C5 C6 130.1(4) . .
C11 C6 C5 107.0(4) . .
C11 C6 C7 110.3(4) . .
C5 C6 C7 109.2(4) . .
C11 C6 C9 109.9(4) . .
C5 C6 C9 109.7(4) . .
C7 C6 C9 110.7(4) . .
C8 C7 C6 115.4(4) . .
C8 C7 H7A 108.4 . .
C6 C7 H7A 108.4 . .
C8 C7 H7B 108.4 . .
C6 C7 H7B 108.4 . .
H7A C7 H7B 107.5 . .
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 . .
C10 C9 C6 115.1(4) . .
C10 C9 H9A 108.5 . .
C6 C9 H9A 108.5 . .
C10 C9 H9B 108.5 . .
C6 C9 H9B 108.5 . .
H9A C9 H9B 107.5 . .
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 . .
N3 C11 C12 110.3(4) . .
N3 C11 C6 123.0(4) . .
C12 C11 C6 126.6(4) . .
C11 C12 C13 107.7(4) . .
C11 C12 H12 126.2 . .
C13 C12 H12 126.2 . .
C14 C13 C12 105.8(4) . .
C14 C13 H13 127.1 . .
C12 C13 H13 127.1 . .
C13 C14 N3 111.0(4) . .
C13 C14 C15 129.1(4) . .
N3 C14 C15 119.0(4) . .
N4 C15 C14 120.3(4) . .
N4 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C17 C16 N4 125.1(4) . .
C17 C16 C21 118.5(4) . .
N4 C16 C21 116.5(4) . .
C16 C17 C18 121.5(5) . .
C16 C17 H17 119.3 . .
C18 C17 H17 119.3 . .
C19 C18 C17 119.2(5) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
C18 C19 C20 121.0(5) . .
C18 C19 H19 119.5 . .
C20 C19 H19 119.5 . .
C21 C20 C19 119.4(5) . .
C21 C20 H20 120.3 . .
C19 C20 H20 120.3 . .
C20 C21 O1 125.0(4) . .
C20 C21 C16 120.5(5) . .
O1 C21 C16 114.6(4) . .
O1 C22 C23 110.9(4) . .
O1 C22 H22A 109.5 . .
C23 C22 H22A 109.5 . .
O1 C22 H22B 109.5 . .
C23 C22 H22B 109.5 . .
H22A C22 H22B 108.0 . .
O2 C23 C22 110.0(4) . .
O2 C23 H23A 109.7 . .
C22 C23 H23A 109.7 . .
O2 C23 H23B 109.7 . .
C22 C23 H23B 109.7 . .
H23A C23 H23B 108.2 . .
O2 C24 C25 113.0(5) . .
O2 C24 H24A 109.0 . .
C25 C24 H24A 109.0 . .
O2 C24 H24B 109.0 . .
C25 C24 H24B 109.0 . .
H24A C24 H24B 107.8 . .
O3 C25 C24 110.3(5) . .
O3 C25 H25A 109.6 . .
C24 C25 H25A 109.6 . .
O3 C25 H25B 109.6 . .
C24 C25 H25B 109.6 . .
H25A C25 H25B 108.1 . .
O3 C26 C27 107.7(5) . .
O3 C26 H26A 110.2 . .
C27 C26 H26A 110.2 . .
O3 C26 H26B 110.2 . .
C27 C26 H26B 110.2 . .
H26A C26 H26B 108.5 . .
O4 C27 C26 113.7(5) . .
O4 C27 H27A 108.8 . .
C26 C27 H27A 108.8 . .
O4 C27 H27B 108.8 . .
C26 C27 H27B 108.8 . .
H27A C27 H27B 107.7 . .
O4 C28 C29 114.2(5) . .
O4 C28 H28A 108.7 . .
C29 C28 H28A 108.7 . .
O4 C28 H28B 108.7 . .
C29 C28 H28B 108.7 . .
H28A C28 H28B 107.6 . .
O5 C29 C28 109.1(4) . .
O5 C29 H29A 109.9 . .
C28 C29 H29A 109.9 . .
O5 C29 H29B 109.9 . .
C28 C29 H29B 109.9 . .
H29A C29 H29B 108.3 . .
O5 C30 C31 123.4(5) . .
O5 C30 C35 116.6(4) . .
C31 C30 C35 119.9(5) . .
C32 C31 C30 120.3(5) . .
C32 C31 H31 119.8 . .
C30 C31 H31 119.8 . .
C33 C32 C31 120.6(5) . .
C33 C32 H32 119.7 . .
C31 C32 H32 119.7 . .
C32 C33 C34 119.3(5) . .
C32 C33 H33 120.4 . .
C34 C33 H33 120.4 . .
C33 C34 C35 121.8(5) . .
C33 C34 H34 119.1 . .
C35 C34 H34 119.1 . .
C34 C35 C30 118.1(4) . .
C34 C35 N5 117.4(4) . .
C30 C35 N5 124.4(4) . .
N5 C36 C37 119.6(4) . .
N5 C36 H36 120.2 . .
C37 C36 H36 120.2 . .
C38 C37 N6 109.2(4) . .
C38 C37 C36 132.5(5) . .
N6 C37 C36 118.3(4) . .
C37 C38 C39 106.7(4) . .
C37 C38 H38 126.6 . .
C39 C38 H38 126.6 . .
C40 C39 C38 107.0(4) . .
C40 C39 H39 126.5 . .
C38 C39 H39 126.5 . .
N6 C40 C39 109.5(4) . .
N6 C40 C41 120.1(4) . .
C39 C40 C41 130.3(4) . .
C46 C41 C40 107.2(4) . .
C46 C41 C42 110.1(4) . .
C40 C41 C42 108.5(4) . .
C46 C41 C44 110.1(4) . .
C40 C41 C44 110.7(4) . .
C42 C41 C44 110.3(4) . .
C43 C42 C41 114.6(4) . .
C43 C42 H42A 108.6 . .
C41 C42 H42A 108.6 . .
C43 C42 H42B 108.6 . .
C41 C42 H42B 108.6 . .
H42A C42 H42B 107.6 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C45 C44 C41 116.3(4) . .
C45 C44 H44A 108.2 . .
C41 C44 H44A 108.2 . .
C45 C44 H44B 108.2 . .
C41 C44 H44B 108.2 . .
H44A C44 H44B 107.4 . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
N7 C46 C47 110.2(4) . .
N7 C46 C41 122.7(4) . .
C47 C46 C41 127.1(4) . .
C48 C47 C46 107.7(4) . .
C48 C47 H47 126.2 . .
C46 C47 H47 126.2 . .
C47 C48 C49 106.5(4) . .
C47 C48 H48 126.8 . .
C49 C48 H48 126.8 . .
C48 C49 N7 110.4(4) . .
C48 C49 C50 128.3(4) . .
N7 C49 C50 120.3(4) . .
N8 C50 C49 119.0(4) . .
N8 C50 H50 120.5 . .
C49 C50 H50 120.5 . .
C52 C51 C56 119.0(4) . .
C52 C51 N8 124.8(4) . .
C56 C51 N8 116.2(4) . .
C53 C52 C51 120.6(4) . .
C53 C52 H52 119.7 . .
C51 C52 H52 119.7 . .
C52 C53 C54 119.7(4) . .
C52 C53 H53 120.2 . .
C54 C53 H53 120.2 . .
C55 C54 C53 120.8(4) . .
C55 C54 H54 119.6 . .
C53 C54 H54 119.6 . .
C54 C55 C56 119.5(4) . .
C54 C55 H55 120.2 . .
C56 C55 H55 120.2 . .
O6 C56 C55 124.7(4) . .
O6 C56 C51 115.1(4) . .
C55 C56 C51 120.2(4) . .
O6 C57 C58 111.9(4) . .
O6 C57 H57A 109.2 . .
C58 C57 H57A 109.2 . .
O6 C57 H57B 109.2 . .
C58 C57 H57B 109.2 . .
H57A C57 H57B 107.9 . .
O7 C58 C57 112.6(4) . .
O7 C58 H58A 109.1 . .
C57 C58 H58A 109.1 . .
O7 C58 H58B 109.1 . .
C57 C58 H58B 109.1 . .
H58A C58 H58B 107.8 . .
O7 C59 C60 110.0(4) . .
O7 C59 H59A 109.7 . .
C60 C59 H59A 109.7 . .
O7 C59 H59B 109.7 . .
C60 C59 H59B 109.7 . .
H59A C59 H59B 108.2 . .
O8 C60 C59 108.5(4) . .
O8 C60 H60A 110.0 . .
C59 C60 H60A 110.0 . .
O8 C60 H60B 110.0 . .
C59 C60 H60B 110.0 . .
H60A C60 H60B 108.4 . .
O8 C61 C62 108.8(4) . .
O8 C61 H61A 109.9 . .
C62 C61 H61A 109.9 . .
O8 C61 H61B 109.9 . .
C62 C61 H61B 109.9 . .
H61A C61 H61B 108.3 . .
O9 C62 C61 114.9(4) . .
O9 C62 H62A 108.5 . .
C61 C62 H62A 108.5 . .
O9 C62 H62B 108.5 . .
C61 C62 H62B 108.5 . .
H62A C62 H62B 107.5 . .
O9 C63 C64 106.8(4) . .
O9 C63 H63A 110.4 . .
C64 C63 H63A 110.4 . .
O9 C63 H63B 110.4 . .
C64 C63 H63B 110.4 . .
H63A C63 H63B 108.6 . .
O10 C64 C63 105.3(4) . .
O10 C64 H64A 110.7 . .
C63 C64 H64A 110.7 . .
O10 C64 H64B 110.7 . .
C63 C64 H64B 110.7 . .
H64A C64 H64B 108.8 . .
O10 C65 C66 124.4(4) . .
O10 C65 C70 116.4(4) . .
C66 C65 C70 119.2(4) . .
C67 C66 C65 121.6(5) . .
C67 C66 H66 119.2 . .
C65 C66 H66 119.2 . .
C66 C67 C68 119.9(5) . .
C66 C67 H67 120.0 . .
C68 C67 H67 120.0 . .
C67 C68 C69 119.8(5) . .
C67 C68 H68 120.1 . .
C69 C68 H68 120.1 . .
C68 C69 C70 121.4(4) . .
C68 C69 H69 119.3 . .
C70 C69 H69 119.3 . .
C69 C70 N1 118.5(4) . .
C69 C70 C65 118.0(4) . .
N1 C70 C65 123.4(4) . .
C1 N1 C70 120.1(4) . .
C1 N1 Fe02 109.9(3) . .
C70 N1 Fe02 129.9(3) . .
C5 N2 C2 106.4(4) . .
C5 N2 Fe02 140.2(3) . .
C2 N2 Fe02 112.0(3) . .
C11 N3 C14 105.1(4) . .
C11 N3 Fe01 141.8(3) . .
C14 N3 Fe01 107.6(3) . .
C15 N4 C16 121.6(4) . .
C15 N4 Fe01 112.3(3) . .
C16 N4 Fe01 126.0(3) . .
C36 N5 C35 120.9(4) . .
C36 N5 Fe01 109.9(3) . .
C35 N5 Fe01 129.2(3) . .
C40 N6 C37 107.5(4) . .
C40 N6 Fe01 139.8(3) . .
C37 N6 Fe01 112.5(3) . .
C46 N7 C49 105.2(4) . .
C46 N7 Fe02 141.8(3) . .
C49 N7 Fe02 107.0(3) . .
C50 N8 C51 121.8(4) . .
C50 N8 Fe02 112.6(3) . .
C51 N8 Fe02 125.2(3) . .
C21 O1 C22 118.8(4) . .
C23 O2 C24 112.2(4) . .
C25 O3 C26 113.0(5) . .
C28 O4 C27 114.6(4) . .
C30 O5 C29 116.1(4) . .
C56 O6 C57 119.2(3) . .
C59 O7 C58 117.0(4) . .
C60 O8 C61 112.9(4) . .
C62 O9 C63 114.0(4) . .
C65 O10 C64 117.3(4) . .
N6 Fe01 N4 153.25(15) . .
N6 Fe01 N3 126.83(15) . .
N4 Fe01 N3 79.92(14) . .
N6 Fe01 N5 79.48(14) . .
N4 Fe01 N5 99.14(14) . .
N3 Fe01 N5 97.47(14) . .
N2 Fe02 N8 152.87(15) . .
N2 Fe02 N7 127.44(14) . .
N8 Fe02 N7 79.57(14) . .
N2 Fe02 N1 79.60(14) . .
N8 Fe02 N1 99.84(14) . .
N7 Fe02 N1 100.09(14) . .
C102 C101 C103 120.1(12) . 2_675
C102 C101 H101 119.9 . .
C103 C101 H101 120.0 2_675 .
C101 C102 C103 127.6(9) . .
C101 C102 H102 116.2 . .
C103 C102 H102 116.2 . .
C102 C103 C101 112.3(10) . 2_675
C102 C103 H103 123.8 . .
C101 C103 H103 123.8 2_675 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.300(6) .
C1 C2 1.425(6) .
C1 H1 0.9500 .
C2 N2 1.388(6) .
C2 C3 1.394(6) .
C3 C4 1.400(7) .
C3 H3 0.9500 .
C4 C5 1.401(6) .
C4 H4 0.9500 .
C5 N2 1.353(6) .
C5 C6 1.526(6) .
C6 C11 1.517(6) .
C6 C7 1.549(6) .
C6 C9 1.551(6) .
C7 C8 1.528(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.536(7) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 N3 1.379(6) .
C11 C12 1.401(6) .
C12 C13 1.407(7) .
C12 H12 0.9500 .
C13 C14 1.392(7) .
C13 H13 0.9500 .
C14 N3 1.408(6) .
C14 C15 1.410(6) .
C15 N4 1.308(6) .
C15 H15 0.9500 .
C16 C17 1.390(7) .
C16 N4 1.413(6) .
C16 C21 1.417(7) .
C17 C18 1.394(7) .
C17 H17 0.9500 .
C18 C19 1.376(8) .
C18 H18 0.9500 .
C19 C20 1.407(8) .
C19 H19 0.9500 .
C20 C21 1.381(7) .
C20 H20 0.9500 .
C21 O1 1.386(6) .
C22 O1 1.452(6) .
C22 C23 1.523(7) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 O2 1.435(6) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 O2 1.449(7) .
C24 C25 1.498(9) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 O3 1.403(7) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 O3 1.437(7) .
C26 C27 1.515(9) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 O4 1.420(7) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 O4 1.418(7) .
C28 C29 1.501(8) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 O5 1.439(6) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 O5 1.382(6) .
C30 C31 1.400(7) .
C30 C35 1.403(7) .
C31 C32 1.379(8) .
C31 H31 0.9500 .
C32 C33 1.374(8) .
C32 H32 0.9500 .
C33 C34 1.390(7) .
C33 H33 0.9500 .
C34 C35 1.391(7) .
C34 H34 0.9500 .
C35 N5 1.439(6) .
C36 N5 1.301(6) .
C36 C37 1.423(7) .
C36 H36 0.9500 .
C37 C38 1.386(7) .
C37 N6 1.394(6) .
C38 C39 1.412(7) .
C38 H38 0.9500 .
C39 C40 1.398(7) .
C39 H39 0.9500 .
C40 N6 1.359(6) .
C40 C41 1.531(7) .
C41 C46 1.525(6) .
C41 C42 1.548(6) .
C41 C44 1.548(7) .
C42 C43 1.528(7) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C45 1.532(7) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 N7 1.383(5) .
C46 C47 1.396(6) .
C47 C48 1.393(7) .
C47 H47 0.9500 .
C48 C49 1.394(7) .
C48 H48 0.9500 .
C49 N7 1.403(6) .
C49 C50 1.414(6) .
C50 N8 1.307(6) .
C50 H50 0.9500 .
C51 C52 1.404(6) .
C51 C56 1.408(6) .
C51 N8 1.412(6) .
C52 C53 1.387(6) .
C52 H52 0.9500 .
C53 C54 1.391(7) .
C53 H53 0.9500 .
C54 C55 1.393(7) .
C54 H54 0.9500 .
C55 C56 1.396(6) .
C55 H55 0.9500 .
C56 O6 1.379(5) .
C57 O6 1.446(5) .
C57 C58 1.536(7) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 O7 1.430(6) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 O7 1.430(6) .
C59 C60 1.516(7) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 O8 1.418(6) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 O8 1.433(6) .
C61 C62 1.522(8) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 O9 1.408(6) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 O9 1.426(6) .
C63 C64 1.497(7) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 O10 1.436(5) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 O10 1.366(6) .
C65 C66 1.384(7) .
C65 C70 1.434(6) .
C66 C67 1.382(7) .
C66 H66 0.9500 .
C67 C68 1.382(7) .
C67 H67 0.9500 .
C68 C69 1.394(7) .
C68 H68 0.9500 .
C69 C70 1.393(7) .
C69 H69 0.9500 .
C70 N1 1.418(6) .
N1 Fe02 2.192(4) .
N2 Fe02 2.052(4) .
N3 Fe01 2.169(4) .
N4 Fe01 2.118(4) .
N5 Fe01 2.216(4) .
N6 Fe01 2.049(4) .
N7 Fe02 2.178(4) .
N8 Fe02 2.130(4) .
C101 C102 1.402(7) .
C101 C103 1.408(7) 2_675
C101 H101 0.9500 .
C102 C103 1.419(7) .
C102 H102 0.9500 .
C103 C101 1.408(7) 2_675
C103 H103 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 N2 -2.7(6) . .
N1 C1 C2 C3 175.5(5) . .
N2 C2 C3 C4 -0.1(5) . .
C1 C2 C3 C4 -178.4(5) . .
C2 C3 C4 C5 0.1(5) . .
C3 C4 C5 N2 -0.1(5) . .
C3 C4 C5 C6 -179.8(4) . .
N2 C5 C6 C11 46.0(5) . .
C4 C5 C6 C11 -134.2(5) . .
N2 C5 C6 C7 165.4(4) . .
C4 C5 C6 C7 -14.9(7) . .
N2 C5 C6 C9 -73.2(5) . .
C4 C5 C6 C9 106.6(5) . .
C11 C6 C7 C8 -65.1(5) . .
C5 C6 C7 C8 177.6(4) . .
C9 C6 C7 C8 56.8(5) . .
C11 C6 C9 C10 176.8(4) . .
C5 C6 C9 C10 -65.8(5) . .
C7 C6 C9 C10 54.8(5) . .
C5 C6 C11 N3 -83.5(5) . .
C7 C6 C11 N3 157.8(4) . .
C9 C6 C11 N3 35.6(6) . .
C5 C6 C11 C12 92.4(5) . .
C7 C6 C11 C12 -26.3(6) . .
C9 C6 C11 C12 -148.5(4) . .
N3 C11 C12 C13 -0.4(5) . .
C6 C11 C12 C13 -176.7(4) . .
C11 C12 C13 C14 -0.9(5) . .
C12 C13 C14 N3 1.9(5) . .
C12 C13 C14 C15 -167.2(5) . .
C13 C14 C15 N4 166.2(5) . .
N3 C14 C15 N4 -2.1(6) . .
N4 C16 C17 C18 179.9(4) . .
C21 C16 C17 C18 -2.0(7) . .
C16 C17 C18 C19 0.6(8) . .
C17 C18 C19 C20 1.2(8) . .
C18 C19 C20 C21 -1.4(8) . .
C19 C20 C21 O1 179.7(4) . .
C19 C20 C21 C16 -0.1(7) . .
C17 C16 C21 C20 1.8(7) . .
N4 C16 C21 C20 180.0(4) . .
C17 C16 C21 O1 -178.0(4) . .
N4 C16 C21 O1 0.2(6) . .
O1 C22 C23 O2 178.4(4) . .
O2 C24 C25 O3 57.8(7) . .
O3 C26 C27 O4 -76.1(6) . .
O4 C28 C29 O5 -95.8(6) . .
O5 C30 C31 C32 179.2(5) . .
C35 C30 C31 C32 2.9(8) . .
C30 C31 C32 C33 -1.7(9) . .
C31 C32 C33 C34 -0.2(9) . .
C32 C33 C34 C35 0.8(9) . .
C33 C34 C35 C30 0.4(8) . .
C33 C34 C35 N5 -177.1(5) . .
O5 C30 C35 C34 -178.8(5) . .
C31 C30 C35 C34 -2.2(8) . .
O5 C30 C35 N5 -1.5(7) . .
C31 C30 C35 N5 175.1(5) . .
N5 C36 C37 C38 -178.8(5) . .
N5 C36 C37 N6 0.7(7) . .
N6 C37 C38 C39 0.4(6) . .
C36 C37 C38 C39 179.9(5) . .
C37 C38 C39 C40 0.1(6) . .
C38 C39 C40 N6 -0.5(6) . .
C38 C39 C40 C41 -177.4(5) . .
N6 C40 C41 C46 39.8(6) . .
C39 C40 C41 C46 -143.6(5) . .
N6 C40 C41 C42 158.6(4) . .
C39 C40 C41 C42 -24.8(7) . .
N6 C40 C41 C44 -80.2(5) . .
C39 C40 C41 C44 96.4(6) . .
C46 C41 C42 C43 -67.5(6) . .
C40 C41 C42 C43 175.6(4) . .
C44 C41 C42 C43 54.2(6) . .
C46 C41 C44 C45 176.5(4) . .
C40 C41 C44 C45 -65.3(5) . .
C42 C41 C44 C45 54.8(6) . .
C40 C41 C46 N7 -82.5(5) . .
C42 C41 C46 N7 159.8(4) . .
C44 C41 C46 N7 38.0(6) . .
C40 C41 C46 C47 97.7(5) . .
C42 C41 C46 C47 -20.0(7) . .
C44 C41 C46 C47 -141.8(5) . .
N7 C46 C47 C48 -0.9(5) . .
C41 C46 C47 C48 179.0(4) . .
C46 C47 C48 C49 0.3(5) . .
C47 C48 C49 N7 0.4(5) . .
C47 C48 C49 C50 -168.0(4) . .
C48 C49 C50 N8 166.3(4) . .
N7 C49 C50 N8 -1.2(6) . .
C56 C51 C52 C53 -4.3(6) . .
N8 C51 C52 C53 178.6(4) . .
C51 C52 C53 C54 1.7(7) . .
C52 C53 C54 C55 1.2(7) . .
C53 C54 C55 C56 -1.5(7) . .
C54 C55 C56 O6 178.9(4) . .
C54 C55 C56 C51 -1.2(6) . .
C52 C51 C56 O6 -176.1(4) . .
N8 C51 C56 O6 1.3(5) . .
C52 C51 C56 C55 4.0(6) . .
N8 C51 C56 C55 -178.6(4) . .
O6 C57 C58 O7 -115.7(4) . .
O7 C59 C60 O8 72.0(5) . .
O8 C61 C62 O9 -77.6(6) . .
O9 C63 C64 O10 -176.6(4) . .
O10 C65 C66 C67 179.7(5) . .
C70 C65 C66 C67 -1.3(8) . .
C65 C66 C67 C68 -1.1(8) . .
C66 C67 C68 C69 1.7(8) . .
C67 C68 C69 C70 0.1(8) . .
C68 C69 C70 N1 178.8(4) . .
C68 C69 C70 C65 -2.5(7) . .
O10 C65 C70 C69 -177.9(4) . .
C66 C65 C70 C69 3.0(7) . .
O10 C65 C70 N1 0.8(7) . .
C66 C65 C70 N1 -178.3(4) . .
C2 C1 N1 C70 176.0(4) . .
C2 C1 N1 Fe02 -4.7(5) . .
C69 C70 N1 C1 -134.3(5) . .
C65 C70 N1 C1 47.1(6) . .
C69 C70 N1 Fe02 46.5(6) . .
C65 C70 N1 Fe02 -132.1(4) . .
C4 C5 N2 C2 0.0(5) . .
C6 C5 N2 C2 179.8(4) . .
C4 C5 N2 Fe02 164.7(4) . .
C6 C5 N2 Fe02 -15.5(7) . .
C3 C2 N2 C5 0.1(5) . .
C1 C2 N2 C5 178.6(4) . .
C3 C2 N2 Fe02 -169.4(3) . .
C1 C2 N2 Fe02 9.2(5) . .
C12 C11 N3 C14 1.5(5) . .
C6 C11 N3 C14 178.0(4) . .
C12 C11 N3 Fe01 149.8(4) . .
C6 C11 N3 Fe01 -33.7(7) . .
C13 C14 N3 C11 -2.1(5) . .
C15 C14 N3 C11 168.2(4) . .
C13 C14 N3 Fe01 -162.2(3) . .
C15 C14 N3 Fe01 8.2(5) . .
C14 C15 N4 C16 176.5(4) . .
C14 C15 N4 Fe01 -5.6(5) . .
C17 C16 N4 C15 -10.1(7) . .
C21 C16 N4 C15 171.8(4) . .
C17 C16 N4 Fe01 172.3(3) . .
C21 C16 N4 Fe01 -5.8(6) . .
C37 C36 N5 C35 178.2(4) . .
C37 C36 N5 Fe01 -3.7(5) . .
C34 C35 N5 C36 -131.6(5) . .
C30 C35 N5 C36 51.1(7) . .
C34 C35 N5 Fe01 50.8(6) . .
C30 C35 N5 Fe01 -126.6(4) . .
C39 C40 N6 C37 0.8(5) . .
C41 C40 N6 C37 178.0(4) . .
C39 C40 N6 Fe01 176.0(4) . .
C41 C40 N6 Fe01 -6.7(7) . .
C38 C37 N6 C40 -0.7(5) . .
C36 C37 N6 C40 179.7(4) . .
C38 C37 N6 Fe01 -177.4(3) . .
C36 C37 N6 Fe01 3.0(5) . .
C47 C46 N7 C49 1.1(5) . .
C41 C46 N7 C49 -178.8(4) . .
C47 C46 N7 Fe02 147.7(4) . .
C41 C46 N7 Fe02 -32.1(7) . .
C48 C49 N7 C46 -0.9(5) . .
C50 C49 N7 C46 168.6(4) . .
C48 C49 N7 Fe02 -160.1(3) . .
C50 C49 N7 Fe02 9.4(5) . .
C49 C50 N8 C51 178.4(4) . .
C49 C50 N8 Fe02 -8.3(5) . .
C52 C51 N8 C50 -15.0(6) . .
C56 C51 N8 C50 167.8(4) . .
C52 C51 N8 Fe02 172.6(3) . .
C56 C51 N8 Fe02 -4.6(5) . .
C20 C21 O1 C22 -5.4(7) . .
C16 C21 O1 C22 174.3(4) . .
C23 C22 O1 C21 86.6(5) . .
C22 C23 O2 C24 -77.5(5) . .
C25 C24 O2 C23 -95.2(6) . .
C24 C25 O3 C26 178.6(5) . .
C27 C26 O3 C25 168.4(5) . .
C29 C28 O4 C27 71.0(6) . .
C26 C27 O4 C28 91.2(6) . .
C31 C30 O5 C29 1.5(7) . .
C35 C30 O5 C29 178.0(4) . .
C28 C29 O5 C30 175.5(5) . .
C55 C56 O6 C57 -2.0(6) . .
C51 C56 O6 C57 178.1(4) . .
C58 C57 O6 C56 81.6(5) . .
C60 C59 O7 C58 -119.9(5) . .
C57 C58 O7 C59 -100.6(5) . .
C59 C60 O8 C61 -160.7(4) . .
C62 C61 O8 C60 170.2(4) . .
C61 C62 O9 C63 65.0(6) . .
C64 C63 O9 C62 172.3(4) . .
C66 C65 O10 C64 7.0(7) . .
C70 C65 O10 C64 -172.0(4) . .
C63 C64 O10 C65 173.8(4) . .
C40 N6 Fe01 N4 -89.2(6) . .
C37 N6 Fe01 N4 85.8(4) . .
C40 N6 Fe01 N3 89.8(5) . .
C37 N6 Fe01 N3 -95.1(3) . .
C40 N6 Fe01 N5 -178.7(5) . .
C37 N6 Fe01 N5 -3.6(3) . .
C15 N4 Fe01 N6 -173.2(3) . .
C16 N4 Fe01 N6 4.6(6) . .
C15 N4 Fe01 N3 7.6(3) . .
C16 N4 Fe01 N3 -174.7(4) . .
C15 N4 Fe01 N5 -88.5(3) . .
C16 N4 Fe01 N5 89.3(4) . .
C11 N3 Fe01 N6 24.5(5) . .
C14 N3 Fe01 N6 172.3(3) . .
C11 N3 Fe01 N4 -155.9(5) . .
C14 N3 Fe01 N4 -8.1(3) . .
C11 N3 Fe01 N5 -57.9(5) . .
C14 N3 Fe01 N5 89.9(3) . .
C36 N5 Fe01 N6 4.0(3) . .
C35 N5 Fe01 N6 -178.1(4) . .
C36 N5 Fe01 N4 -148.9(3) . .
C35 N5 Fe01 N4 29.0(4) . .
C36 N5 Fe01 N3 130.2(3) . .
C35 N5 Fe01 N3 -51.9(4) . .
C5 N2 Fe02 N8 -81.4(6) . .
C2 N2 Fe02 N8 82.7(4) . .
C5 N2 Fe02 N7 92.5(5) . .
C2 N2 Fe02 N7 -103.4(3) . .
C5 N2 Fe02 N1 -172.7(5) . .
C2 N2 Fe02 N1 -8.6(3) . .
C50 N8 Fe02 N2 -174.8(3) . .
C51 N8 Fe02 N2 -1.8(5) . .
C50 N8 Fe02 N7 10.2(3) . .
C51 N8 Fe02 N7 -176.8(3) . .
C50 N8 Fe02 N1 -88.4(3) . .
C51 N8 Fe02 N1 84.6(3) . .
C46 N7 Fe02 N2 26.5(5) . .
C49 N7 Fe02 N2 172.9(2) . .
C46 N7 Fe02 N8 -156.3(5) . .
C49 N7 Fe02 N8 -9.9(3) . .
C46 N7 Fe02 N1 -58.0(5) . .
C49 N7 Fe02 N1 88.3(3) . .
C1 N1 Fe02 N2 7.3(3) . .
C70 N1 Fe02 N2 -173.5(4) . .
C1 N1 Fe02 N8 -145.1(3) . .
C70 N1 Fe02 N8 34.1(4) . .
C1 N1 Fe02 N7 133.8(3) . .
C70 N1 Fe02 N7 -47.0(4) . .
C103 C101 C102 C103 0.0(16) 2_675 .
C101 C102 C103 C101 0.0(15) . 2_675
