#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:46:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179863 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/59/7015938.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_7015938
loop_
_publ_author_name
'Raatikainen, Kari'
'Huuskonen, Juhani'
'Rissanen, Kari'
_publ_section_title
;
 Discriminating octahedral transition metal ions: highly selective
 tripodal tris-(2,2'-bipyridine) functionalized piperazine cyclophane
 receptor for Cu(2+) ions.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5706
_journal_page_last               5710
_journal_paper_doi               10.1039/c1dt10406c
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'C78 H84 Fe N15 O9, 4(Cl O4), C2 F3 O2, H2 O, C'
_chemical_formula_sum            'C81 H86 Cl4 F3 Fe N15 O28'
_chemical_formula_weight         1972.3
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2010-06-23T13:30:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                110.059(4)
_cell_angle_beta                 91.044(6)
_cell_angle_gamma                94.961(6)
_cell_formula_units_Z            2
_cell_length_a                   13.6922(14)
_cell_length_b                   18.3992(14)
_cell_length_c                   19.312(2)
_cell_measurement_reflns_used    7386
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      63.691
_cell_measurement_theta_min      6.323
_cell_measurement_wavelength     1.54184
_cell_volume                     4547.0(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.555154E-1
_diffrn_orient_matrix_UB_12      -0.2235E-3
_diffrn_orient_matrix_UB_13      -0.344667E-1
_diffrn_orient_matrix_UB_21      -0.449835E-1
_diffrn_orient_matrix_UB_22      0.121647E-1
_diffrn_orient_matrix_UB_23      0.418314E-1
_diffrn_orient_matrix_UB_31      0.168174E-1
_diffrn_orient_matrix_UB_32      0.56857E-1
_diffrn_orient_matrix_UB_33      0.104411E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0943
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12686
_diffrn_reflns_theta_full        57.5
_diffrn_reflns_theta_max         63.32
_diffrn_reflns_theta_min         6.35
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    3.206
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.236
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1232
_refine_ls_number_reflns         12686
_refine_ls_number_restraints     249
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1969
_refine_ls_R_factor_gt           0.1204
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1210P)²+33.5712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2774
_refine_ls_wR_factor_ref         0.3305
_reflns_number_gt                7274
_reflns_number_total             12686
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1dt10406c.txt
_cod_data_source_block           V2
_cod_original_cell_volume        4547.0(7)
_cod_database_code               7015938
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 0.19160(12) 0.52483(9) 0.76239(9) 0.0454(5) Uani 1 1 d . . .
C1 C 0.1352(8) 0.0239(6) 0.6566(6) 0.054(3) Uani 1 1 d . . .
C2 C 0.1616(9) -0.0498(7) 0.6165(7) 0.065(3) Uani 1 1 d . . .
H2 H 0.1738 -0.0848 0.6414 0.078 Uiso 1 1 calc R . .
C3 C 0.1703(10) -0.0728(7) 0.5406(7) 0.070(4) Uani 1 1 d . . .
H3 H 0.1909 -0.1224 0.514 0.084 Uiso 1 1 calc R . .
C4 C 0.1492(9) -0.0236(7) 0.5046(7) 0.068(3) Uani 1 1 d . . .
H4 H 0.1533 -0.0403 0.4525 0.081 Uiso 1 1 calc R . .
C5 C 0.1218(9) 0.0502(7) 0.5418(7) 0.061(3) Uani 1 1 d . . .
C6 C 0.1133(8) 0.0725(6) 0.6175(6) 0.051(3) Uani 1 1 d . . .
C7 C 0.1010(9) 0.1044(7) 0.5012(7) 0.066(3) Uani 1 1 d . . .
H7A H 0.0889 0.1554 0.5377 0.079 Uiso 1 1 calc R . .
H7B H 0.0403 0.0832 0.4695 0.079 Uiso 1 1 calc R . .
N8 N 0.1836(7) 0.1168(6) 0.4536(5) 0.065(3) Uani 1 1 d . . .
H8 H 0.1842 0.0714 0.413 0.078 Uiso 1 1 calc R . .
C9 C 0.1625(10) 0.1808(8) 0.4258(8) 0.079(4) Uani 1 1 d . . .
H9A H 0.0967 0.1687 0.4001 0.095 Uiso 1 1 calc R . .
H9B H 0.1625 0.2302 0.468 0.095 Uiso 1 1 calc R . .
C10 C 0.2384(9) 0.1898(8) 0.3739(7) 0.071(4) Uani 1 1 d . . .
H10A H 0.2371 0.1409 0.3311 0.085 Uiso 1 1 calc R . .
H10B H 0.2235 0.2317 0.3553 0.085 Uiso 1 1 calc R . .
N11 N 0.3365(7) 0.2086(5) 0.4116(5) 0.061(3) Uani 1 1 d . . .
C12 C 0.3594(9) 0.1457(7) 0.4370(7) 0.067(3) Uani 1 1 d . . .
H12A H 0.4261 0.1574 0.4612 0.081 Uiso 1 1 calc R . .
H12B H 0.3579 0.0966 0.3944 0.081 Uiso 1 1 calc R . .
C13 C 0.2855(8) 0.1365(7) 0.4909(7) 0.063(3) Uani 1 1 d . . .
H13A H 0.2875 0.1855 0.5338 0.075 Uiso 1 1 calc R . .
H13B H 0.3017 0.0946 0.5091 0.075 Uiso 1 1 calc R . .
C14 C 0.4073(9) 0.2240(7) 0.3620(6) 0.063(3) Uani 1 1 d . . .
H14A H 0.3903 0.2695 0.3497 0.076 Uiso 1 1 calc R . .
H14B H 0.4035 0.1786 0.3156 0.076 Uiso 1 1 calc R . .
C15 C 0.5124(9) 0.2399(7) 0.3958(7) 0.061(3) Uani 1 1 d . . .
C16 C 0.5833(12) 0.1920(8) 0.3627(8) 0.080(4) Uani 1 1 d . . .
H16 H 0.5668 0.1494 0.3183 0.096 Uiso 1 1 calc R . .
C17 C 0.6762(12) 0.2053(11) 0.3931(10) 0.098(5) Uani 1 1 d . . .
H17 H 0.7244 0.1724 0.3692 0.117 Uiso 1 1 calc R . .
C18 C 0.7016(11) 0.2655(10) 0.4578(10) 0.089(4) Uani 1 1 d . . .
H18 H 0.7664 0.2727 0.4791 0.107 Uiso 1 1 calc R . .
C19 C 0.6336(8) 0.3162(7) 0.4926(7) 0.060(3) Uani 1 1 d . . .
C20 C 0.5400(8) 0.3023(7) 0.4602(7) 0.056(3) Uani 1 1 d . . .
C21 C 0.6623(10) 0.3839(8) 0.5618(7) 0.073(4) Uani 1 1 d . . .
H21A H 0.6037 0.4117 0.5792 0.088 Uiso 1 1 calc R . .
H21B H 0.7111 0.4204 0.5501 0.088 Uiso 1 1 calc R . .
N22 N 0.7054(7) 0.3614(6) 0.6239(6) 0.071(3) Uani 1 1 d . . .
H22 H 0.7622 0.3379 0.6077 0.086 Uiso 1 1 calc R . .
C23 C 0.7334(10) 0.4326(7) 0.6879(7) 0.073(4) Uani 1 1 d . . .
H23A H 0.6749 0.4612 0.7033 0.088 Uiso 1 1 calc R . .
H23B H 0.7827 0.4667 0.6734 0.088 Uiso 1 1 calc R . .
C24 C 0.7752(9) 0.4144(8) 0.7520(8) 0.079(4) Uani 1 1 d . . .
H24A H 0.8369 0.3898 0.7384 0.095 Uiso 1 1 calc R . .
H24B H 0.7904 0.4631 0.7947 0.095 Uiso 1 1 calc R . .
N25 N 0.7048(7) 0.3618(6) 0.7724(6) 0.067(3) Uani 1 1 d . . .
C26 C 0.6841(9) 0.2895(7) 0.7105(7) 0.068(3) Uani 1 1 d . . .
H26A H 0.6385 0.2531 0.7251 0.081 Uiso 1 1 calc R . .
H26B H 0.7456 0.265 0.6959 0.081 Uiso 1 1 calc R . .
C27 C 0.6385(9) 0.3058(7) 0.6463(7) 0.067(3) Uani 1 1 d . . .
H27A H 0.6247 0.2566 0.6041 0.08 Uiso 1 1 calc R . .
H27B H 0.5754 0.3281 0.6604 0.08 Uiso 1 1 calc R . .
C28 C 0.7444(9) 0.3489(8) 0.8392(7) 0.072(4) Uani 1 1 d . . .
H28A H 0.8083 0.3273 0.8278 0.086 Uiso 1 1 calc R . .
H28B H 0.757 0.4 0.8792 0.086 Uiso 1 1 calc R . .
C29 C 0.6813(9) 0.2964(8) 0.8675(7) 0.068(3) Uani 1 1 d . . .
C30 C 0.7169(10) 0.2324(9) 0.8777(10) 0.097(5) Uani 1 1 d . . .
H30 H 0.7821 0.2214 0.8653 0.116 Uiso 1 1 calc R . .
C31 C 0.6606(11) 0.1845(11) 0.9052(11) 0.118(7) Uani 1 1 d . . .
H31 H 0.688 0.1421 0.9133 0.141 Uiso 1 1 calc R . .
C32 C 0.5670(9) 0.1969(9) 0.9209(9) 0.093(5) Uani 1 1 d . . .
H32 H 0.5278 0.1617 0.9375 0.112 Uiso 1 1 calc R . .
C33 C 0.5265(8) 0.2612(7) 0.9130(7) 0.065(3) Uani 1 1 d . . .
C34 C 0.5857(9) 0.3108(7) 0.8877(7) 0.067(3) Uani 1 1 d . . .
C35 C 0.4202(8) 0.2719(6) 0.9291(7) 0.061(3) Uani 1 1 d . . .
H35A H 0.4008 0.3157 0.915 0.073 Uiso 1 1 calc R . .
H35B H 0.4123 0.2854 0.9828 0.073 Uiso 1 1 calc R . .
N36 N 0.3533(6) 0.1992(6) 0.8878(5) 0.061(3) Uani 1 1 d . . .
H36 H 0.3641 0.1618 0.9086 0.073 Uiso 1 1 calc R . .
C37 C 0.2477(8) 0.2149(7) 0.8963(6) 0.061(3) Uani 1 1 d . . .
H37A H 0.235 0.2562 0.8762 0.073 Uiso 1 1 calc R . .
H37B H 0.2341 0.2337 0.9493 0.073 Uiso 1 1 calc R . .
C38 C 0.1802(9) 0.1429(7) 0.8566(6) 0.063(3) Uani 1 1 d . . .
H38A H 0.1913 0.1018 0.8773 0.075 Uiso 1 1 calc R . .
H38B H 0.1111 0.1546 0.8635 0.075 Uiso 1 1 calc R . .
N39 N 0.1984(6) 0.1158(5) 0.7788(5) 0.054(2) Uani 1 1 d . . .
C40 C 0.2994(9) 0.0959(7) 0.7688(7) 0.064(3) Uani 1 1 d . . .
H40A H 0.3115 0.0761 0.7155 0.077 Uiso 1 1 calc R . .
H40B H 0.3095 0.0542 0.789 0.077 Uiso 1 1 calc R . .
C41 C 0.3709(9) 0.1660(7) 0.8074(7) 0.066(3) Uani 1 1 d . . .
H41A H 0.4387 0.1509 0.8011 0.08 Uiso 1 1 calc R . .
H41B H 0.3641 0.206 0.7846 0.08 Uiso 1 1 calc R . .
C42 C 0.1267(9) 0.0484(6) 0.7382(6) 0.058(3) Uani 1 1 d . . .
H42A H 0.0594 0.0625 0.7505 0.07 Uiso 1 1 calc R . .
H42B H 0.1378 0.0042 0.7546 0.07 Uiso 1 1 calc R . .
N43 N 0.0831(6) 0.1469(5) 0.6581(5) 0.051(2) Uani 1 1 d . . .
H43 H 0.0216 0.1509 0.6702 0.062 Uiso 1 1 calc R . .
C44 C 0.1464(10) 0.2105(6) 0.6779(6) 0.056(3) Uani 1 1 d . . .
O45 O 0.2283(6) 0.2124(4) 0.6550(5) 0.066(2) Uani 1 1 d . . .
C46 C 0.1103(8) 0.2844(6) 0.7291(6) 0.052(3) Uani 1 1 d . . .
C47 C 0.0437(8) 0.2891(6) 0.7830(6) 0.053(3) Uani 1 1 d . . .
H47 H 0.0114 0.2437 0.7883 0.064 Uiso 1 1 calc R . .
C48 C 0.0260(8) 0.3624(6) 0.8286(6) 0.053(3) Uani 1 1 d . . .
H48 H -0.0183 0.3672 0.8669 0.063 Uiso 1 1 calc R . .
C49 C 0.0700(7) 0.4282(6) 0.8204(6) 0.045(3) Uani 1 1 d . . .
N50 N 0.1350(6) 0.4235(5) 0.7659(5) 0.050(2) Uani 1 1 d . . .
C51 C 0.1533(7) 0.3528(7) 0.7232(6) 0.050(3) Uani 1 1 d . . .
H51 H 0.1991 0.3488 0.686 0.059 Uiso 1 1 calc R . .
C52 C 0.0610(8) 0.5066(7) 0.8681(6) 0.051(3) Uani 1 1 d . . .
C53 C -0.0084(8) 0.5266(7) 0.9226(6) 0.054(3) Uani 1 1 d . . .
H53 H -0.0542 0.4877 0.9288 0.065 Uiso 1 1 calc R . .
C54 C -0.0092(8) 0.6030(7) 0.9668(6) 0.054(3) Uani 1 1 d . . .
H54 H -0.057 0.6178 1.0028 0.064 Uiso 1 1 calc R . .
C55 C 0.0606(8) 0.6586(7) 0.9585(7) 0.056(3) Uani 1 1 d . . .
C56 C 0.1245(8) 0.6362(6) 0.9039(6) 0.046(3) Uani 1 1 d . . .
H56 H 0.1712 0.6747 0.8982 0.055 Uiso 1 1 calc R . .
N57 N 0.1254(6) 0.5626(5) 0.8574(5) 0.048(2) Uani 1 1 d . . .
C58 C 0.0570(10) 0.7411(8) 1.0073(8) 0.066(3) Uani 1 1 d . . .
O59 O 0.0145(7) 0.7605(5) 1.0642(6) 0.083(3) Uani 1 1 d . . .
O60 O 0.1073(6) 0.7898(5) 0.9811(5) 0.072(2) Uani 1 1 d . B .
C61 C 0.1082(13) 0.8716(8) 1.0238(10) 0.098(5) Uani 1 1 d . . .
H61A H 0.143 0.8833 1.0724 0.117 Uiso 0.58 1 calc PR A 1
H61B H 0.0402 0.8857 1.0321 0.117 Uiso 0.58 1 calc PR A 1
H61C H 0.1087 0.8773 1.0767 0.117 Uiso 0.42 1 calc PR A 2
H61D H 0.1707 0.8983 1.0158 0.117 Uiso 0.42 1 calc PR A 2
C62A C 0.159(2) 0.9159(14) 0.9827(16) 0.108(10) Uani 0.58 1 d P B 1
H62A H 0.1582 0.9716 1.0101 0.129 Uiso 0.58 1 calc PR B 1
H62B H 0.1246 0.9029 0.9342 0.129 Uiso 0.58 1 calc PR B 1
H62C H 0.2264 0.9028 0.9762 0.129 Uiso 0.58 1 calc PR B 1
C62B C 0.035(3) 0.909(2) 1.010(3) 0.120(15) Uani 0.42 1 d P B 2
H62D H 0.045 0.9638 1.0409 0.145 Uiso 0.42 1 calc PR B 2
H62E H -0.0276 0.8858 1.0212 0.145 Uiso 0.42 1 calc PR B 2
H62F H 0.0327 0.9039 0.9578 0.145 Uiso 0.42 1 calc PR B 2
N63 N 0.4694(6) 0.3558(5) 0.4907(5) 0.051(2) Uani 1 1 d . . .
H63 H 0.4623 0.3925 0.4719 0.061 Uiso 1 1 calc R . .
C64 C 0.4118(8) 0.3536(7) 0.5473(6) 0.054(3) Uani 1 1 d . . .
O65 O 0.4222(5) 0.3096(4) 0.5811(4) 0.0549(19) Uani 1 1 d . . .
C66 C 0.3319(7) 0.4075(6) 0.5644(6) 0.048(3) Uani 1 1 d . . .
C67 C 0.2831(8) 0.4288(7) 0.5113(6) 0.056(3) Uani 1 1 d . . .
H67 H 0.3009 0.413 0.4614 0.067 Uiso 1 1 calc R . .
C68 C 0.2062(8) 0.4749(7) 0.5365(6) 0.059(3) Uani 1 1 d . . .
H68 H 0.1683 0.4895 0.5026 0.071 Uiso 1 1 calc R . .
C69 C 0.1848(8) 0.4996(6) 0.6103(6) 0.050(3) Uani 1 1 d . . .
N70 N 0.2362(6) 0.4815(5) 0.6616(4) 0.045(2) Uani 1 1 d . . .
C71 C 0.3087(8) 0.4364(6) 0.6375(6) 0.049(3) Uani 1 1 d . . .
H71 H 0.3464 0.4236 0.6727 0.059 Uiso 1 1 calc R . .
C72 C 0.0974(8) 0.5384(6) 0.6385(6) 0.052(3) Uani 1 1 d . . .
C73 C 0.0392(8) 0.5721(6) 0.5992(6) 0.055(3) Uani 1 1 d . . .
H73 H 0.0552 0.5702 0.551 0.065 Uiso 1 1 calc R . .
C74 C -0.0408(9) 0.6078(7) 0.6313(7) 0.061(3) Uani 1 1 d . . .
H74 H -0.0783 0.6336 0.6066 0.073 Uiso 1 1 calc R . .
C75 C -0.0664(7) 0.6061(6) 0.6994(6) 0.052(3) Uani 1 1 d . . .
C76 C -0.0053(7) 0.5708(6) 0.7339(6) 0.045(3) Uani 1 1 d . . .
H76 H -0.0231 0.5686 0.7805 0.054 Uiso 1 1 calc R . .
N77 N 0.0754(7) 0.5403(5) 0.7067(5) 0.049(2) Uani 1 1 d . . .
C78 C -0.1476(8) 0.6484(8) 0.7374(7) 0.062(3) Uani 1 1 d . . .
O79 O -0.1786(6) 0.7012(6) 0.7213(5) 0.087(3) Uani 1 1 d . . .
O80 O -0.1753(6) 0.6294(5) 0.7942(5) 0.069(2) Uani 1 1 d . . .
C81 C -0.2420(10) 0.6793(10) 0.8437(9) 0.091(5) Uani 1 1 d . . .
H81A H -0.2821 0.6488 0.8683 0.109 Uiso 1 1 calc R . .
H81B H -0.2869 0.6988 0.8149 0.109 Uiso 1 1 calc R . .
C82 C -0.1827(13) 0.7468(12) 0.9009(9) 0.120(6) Uani 1 1 d . . .
H82A H -0.227 0.7795 0.9346 0.18 Uiso 1 1 calc R . .
H82B H -0.1446 0.7777 0.8764 0.18 Uiso 1 1 calc R . .
H82C H -0.1379 0.7272 0.929 0.18 Uiso 1 1 calc R . .
N83 N 0.5481(6) 0.3817(5) 0.8861(5) 0.058(2) Uani 1 1 d . . .
H83 H 0.5658 0.4256 0.9223 0.069 Uiso 1 1 calc R . .
C84 C 0.4868(8) 0.3824(8) 0.8306(7) 0.056(3) Uani 1 1 d . . .
O85 O 0.4549(6) 0.3242(5) 0.7806(5) 0.062(2) Uani 1 1 d . . .
C86 C 0.4556(8) 0.4604(6) 0.8368(6) 0.048(3) Uani 1 1 d . . .
C87 C 0.5129(8) 0.5319(7) 0.8639(6) 0.053(3) Uani 1 1 d . . .
H87 H 0.5768 0.5355 0.8856 0.063 Uiso 1 1 calc R . .
C88 C 0.4753(8) 0.5969(7) 0.8588(6) 0.054(3) Uani 1 1 d . . .
H88 H 0.5138 0.6457 0.876 0.065 Uiso 1 1 calc R . .
C89 C 0.3811(7) 0.5908(6) 0.8286(5) 0.043(2) Uani 1 1 d . . .
N90 N 0.3223(6) 0.5228(5) 0.8067(4) 0.044(2) Uani 1 1 d . . .
C91 C 0.3591(7) 0.4589(6) 0.8107(6) 0.048(3) Uani 1 1 d . . .
H91 H 0.3183 0.4112 0.7952 0.057 Uiso 1 1 calc R . .
C92 C 0.3370(8) 0.6549(6) 0.8149(6) 0.050(3) Uani 1 1 d . . .
C93 C 0.3808(8) 0.7304(7) 0.8357(6) 0.057(3) Uani 1 1 d . . .
H93 H 0.4445 0.7437 0.8594 0.068 Uiso 1 1 calc R . .
C94 C 0.3309(9) 0.7858(7) 0.8217(7) 0.062(3) Uani 1 1 d . . .
H94 H 0.3592 0.8382 0.8368 0.075 Uiso 1 1 calc R . .
C95 C 0.2390(8) 0.7648(6) 0.7854(6) 0.051(3) Uani 1 1 d . . .
C96 C 0.2025(8) 0.6878(6) 0.7635(6) 0.051(3) Uani 1 1 d . . .
H96 H 0.1407 0.6731 0.7368 0.061 Uiso 1 1 calc R . .
N97 N 0.2480(6) 0.6321(5) 0.7772(5) 0.050(2) Uani 1 1 d . . .
C98 C 0.1802(9) 0.8231(7) 0.7717(7) 0.064(3) Uani 1 1 d . . .
O99 O 0.2120(6) 0.8871(5) 0.7748(5) 0.070(2) Uani 1 1 d . . .
O100 O 0.0853(6) 0.7949(5) 0.7548(5) 0.076(3) Uani 1 1 d . . .
C101 C 0.0176(10) 0.8443(8) 0.7383(9) 0.083(4) Uani 1 1 d . . .
H10C H -0.0375 0.8108 0.7057 0.099 Uiso 1 1 calc R . .
H10D H 0.0521 0.8744 0.7107 0.099 Uiso 1 1 calc R . .
C102 C -0.0222(12) 0.8982(11) 0.8032(11) 0.123(7) Uani 1 1 d . . .
H10E H -0.0675 0.9289 0.7879 0.184 Uiso 1 1 calc R . .
H10F H 0.0315 0.9331 0.8349 0.184 Uiso 1 1 calc R . .
H10G H -0.0574 0.869 0.8306 0.184 Uiso 1 1 calc R . .
Cl1A Cl 0.2654(2) 0.45955(18) 0.98657(16) 0.0643(8) Uani 1 1 d D . .
O2A O 0.2493(6) 0.4343(6) 1.0481(4) 0.105(4) Uani 1 1 d D . .
O3A O 0.2368(6) 0.3974(4) 0.9190(4) 0.087(3) Uani 1 1 d D . .
O4A O 0.3678(5) 0.4837(5) 0.9866(4) 0.082(3) Uani 1 1 d D . .
O5A O 0.2082(7) 0.5229(5) 0.9937(5) 0.102(3) Uani 1 1 d D . .
Cl1B Cl 0.9611(3) 0.3249(2) 0.5506(2) 0.0948(12) Uani 1 1 d DU . .
O2B O 0.9604(6) 0.2810(5) 0.4704(4) 0.090(3) Uani 1 1 d DU . .
O3B O 1.0611(5) 0.3344(7) 0.5820(6) 0.134(4) Uani 1 1 d DU . .
O4B O 0.9205(6) 0.4008(4) 0.5624(5) 0.088(3) Uani 1 1 d DU . .
O5B O 0.8935(7) 0.2839(6) 0.5869(6) 0.127(4) Uani 1 1 d DU . .
Cl1C Cl 0.5327(3) 0.5682(2) 0.66361(18) 0.0815(10) Uani 1 1 d D . .
O2C O 0.5161(5) 0.5040(4) 0.6893(4) 0.074(2) Uani 1 1 d D C .
O3C O 0.4926(14) 0.6356(6) 0.7087(9) 0.106(6) Uani 0.586(11) 1 d PDU C 1
O4C O 0.6387(7) 0.5889(8) 0.6651(9) 0.099(5) Uani 0.586(11) 1 d PDU C 1
O5C O 0.5053(12) 0.5390(8) 0.5864(5) 0.085(5) Uani 0.586(11) 1 d PDU C 1
O6C O 0.5870(16) 0.5517(10) 0.6001(9) 0.101(6) Uani 0.414(11) 1 d PDU C 2
O7C O 0.4377(9) 0.5905(11) 0.6457(12) 0.092(6) Uani 0.414(11) 1 d PDU C 2
O8C O 0.5690(17) 0.6349(8) 0.7262(8) 0.108(7) Uani 0.414(11) 1 d PDU C 2
Cl1D Cl 0.1594(4) -0.0621(3) 0.2819(3) 0.154(2) Uani 1 1 d D . .
O2D O 0.1729(14) -0.0560(9) 0.2072(6) 0.263(12) Uani 1 1 d DU . .
O3D O 0.1069(7) -0.1379(5) 0.2689(7) 0.136(5) Uani 1 1 d DU . .
O4D O 0.2621(8) -0.0589(11) 0.3096(12) 0.356(18) Uani 1 1 d DU . .
O5D O 0.1061(7) -0.0022(5) 0.3304(5) 0.111(4) Uani 1 1 d DU . .
O1E O 0.3565(8) 0.1045(6) 0.9699(6) 0.106(4) Uani 1 1 d D . .
C2E C 0.3868(12) 0.1351(11) 1.0330(10) 0.091(5) Uani 1 1 d D . .
O3E O 0.4160(7) 0.2055(7) 1.0652(6) 0.101(3) Uani 1 1 d D . .
C4E C 0.3790(10) 0.0859(10) 1.0789(9) 0.211(7) Uani 1 1 d DU . .
F5E F 0.3861(11) 0.0099(8) 1.0452(8) 0.217(6) Uani 1 1 d DU . .
F6E F 0.2945(11) 0.0867(9) 1.1130(9) 0.232(7) Uani 1 1 d DU . .
F7E F 0.4473(11) 0.1064(8) 1.1342(8) 0.231(7) Uani 1 1 d DU . .
O1F O 0.4379(11) 0.1780(9) 0.6432(8) 0.160(5) Uani 1 1 d . . .
H1FA H 0.48 0.225 0.6595 0.5 Uiso 1 1 d . . .
H1FB H 0.3708 0.19 0.646 0.5 Uiso 1 1 d . . .
C103 C 0.580(4) 0.101(4) 0.534(3) 0.092(17) Uiso 0.25 1 d P D 1
C104 C 0.485(4) 0.042(3) 0.528(3) 0.081 Uiso 0.25 1 d P . 2
C105 C 0.451(6) 0.018(4) 0.603(4) 0.12(2) Uiso 0.25 1 d P E 3
C106 C 0.532(5) 0.009(4) 0.743(4) 0.11(2) Uiso 0.25 1 d P F 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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
N70 Fe1 N90 92.3(3) . . ?
N70 Fe1 N97 94.3(3) . . ?
N90 Fe1 N97 80.4(3) . . ?
N70 Fe1 N50 94.8(4) . . ?
N90 Fe1 N50 96.1(3) . . ?
N97 Fe1 N50 170.4(4) . . ?
N70 Fe1 N57 171.0(3) . . ?
N90 Fe1 N57 96.0(3) . . ?
N97 Fe1 N57 90.4(4) . . ?
N50 Fe1 N57 81.0(4) . . ?
N70 Fe1 N77 80.9(4) . . ?
N90 Fe1 N77 167.8(3) . . ?
N97 Fe1 N77 90.0(3) . . ?
N50 Fe1 N77 94.6(3) . . ?
N57 Fe1 N77 91.5(3) . . ?
C2 C1 C6 117.9(11) . . ?
C2 C1 C42 120.6(10) . . ?
C6 C1 C42 121.4(10) . . ?
C3 C2 C1 120.9(11) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 119.3(12) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 122.0(12) . . ?
C3 C4 H4 119 . . ?
C5 C4 H4 119 . . ?
C6 C5 C4 118.0(10) . . ?
C6 C5 C7 120.8(11) . . ?
C4 C5 C7 121.2(11) . . ?
C5 C6 C1 121.6(10) . . ?
C5 C6 N43 120.3(10) . . ?
C1 C6 N43 118.0(10) . . ?
C5 C7 N8 113.7(10) . . ?
C5 C7 H7A 108.8 . . ?
N8 C7 H7A 108.8 . . ?
C5 C7 H7B 108.8 . . ?
N8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C9 N8 C13 108.1(9) . . ?
C9 N8 C7 109.1(9) . . ?
C13 N8 C7 115.7(9) . . ?
C9 N8 H8 107.9 . . ?
C13 N8 H8 107.9 . . ?
C7 N8 H8 107.9 . . ?
C10 C9 N8 110.1(11) . . ?
C10 C9 H9A 109.6 . . ?
N8 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
N8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
N11 C10 C9 110.3(10) . . ?
N11 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
N11 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C14 N11 C12 113.2(9) . . ?
C14 N11 C10 109.0(9) . . ?
C12 N11 C10 109.5(9) . . ?
N11 C12 C13 109.6(10) . . ?
N11 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 . . ?
N11 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C12 C13 N8 109.8(9) . . ?
C12 C13 H13A 109.7 . . ?
N8 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
N8 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N11 C14 C15 112.2(9) . . ?
N11 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
N11 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C20 117.8(12) . . ?
C16 C15 C14 120.5(12) . . ?
C20 C15 C14 121.7(11) . . ?
C17 C16 C15 120.6(15) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 121.0(14) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C19 120.7(14) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 117.3(13) . . ?
C20 C19 C21 121.9(11) . . ?
C18 C19 C21 120.8(12) . . ?
C19 C20 C15 122.5(11) . . ?
C19 C20 N63 119.6(11) . . ?
C15 C20 N63 117.8(11) . . ?
C19 C21 N22 113.9(10) . . ?
C19 C21 H21A 108.8 . . ?
N22 C21 H21A 108.8 . . ?
C19 C21 H21B 108.8 . . ?
N22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C23 N22 C27 110.2(10) . . ?
C23 N22 C21 108.9(9) . . ?
C27 N22 C21 113.9(9) . . ?
C23 N22 H22 107.9 . . ?
C27 N22 H22 107.9 . . ?
C21 N22 H22 107.9 . . ?
N22 C23 C24 111.7(10) . . ?
N22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
N22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
N25 C24 C23 110.0(10) . . ?
N25 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
N25 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C26 N25 C24 109.8(10) . . ?
C26 N25 C28 112.1(10) . . ?
C24 N25 C28 109.3(9) . . ?
N25 C26 C27 109.5(10) . . ?
N25 C26 H26A 109.8 . . ?
C27 C26 H26A 109.8 . . ?
N25 C26 H26B 109.8 . . ?
C27 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
N22 C27 C26 110.7(9) . . ?
N22 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
N22 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C29 C28 N25 116.3(10) . . ?
C29 C28 H28A 108.2 . . ?
N25 C28 H28A 108.2 . . ?
C29 C28 H28B 108.2 . . ?
N25 C28 H28B 108.2 . . ?
H28A C28 H28B 107.4 . . ?
C30 C29 C34 116.9(12) . . ?
C30 C29 C28 121.1(12) . . ?
C34 C29 C28 122.0(11) . . ?
C31 C30 C29 121.8(14) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C32 C31 C30 120.4(14) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 120.9(13) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 117.9(12) . . ?
C34 C33 C35 122.8(10) . . ?
C32 C33 C35 119.3(11) . . ?
C33 C34 C29 121.9(11) . . ?
C33 C34 N83 118.5(11) . . ?
C29 C34 N83 119.4(11) . . ?
C33 C35 N36 111.8(10) . . ?
C33 C35 H35A 109.3 . . ?
N36 C35 H35A 109.3 . . ?
C33 C35 H35B 109.3 . . ?
N36 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C41 N36 C37 108.6(9) . . ?
C41 N36 C35 113.9(9) . . ?
C37 N36 C35 110.6(9) . . ?
C41 N36 H36 107.8 . . ?
C37 N36 H36 107.8 . . ?
C35 N36 H36 107.8 . . ?
N36 C37 C38 111.3(10) . . ?
N36 C37 H37A 109.4 . . ?
C38 C37 H37A 109.4 . . ?
N36 C37 H37B 109.4 . . ?
C38 C37 H37B 109.4 . . ?
H37A C37 H37B 108 . . ?
N39 C38 C37 109.8(9) . . ?
N39 C38 H38A 109.7 . . ?
C37 C38 H38A 109.7 . . ?
N39 C38 H38B 109.7 . . ?
C37 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C38 N39 C40 109.4(9) . . ?
C38 N39 C42 110.1(9) . . ?
C40 N39 C42 111.6(9) . . ?
N39 C40 C41 110.7(9) . . ?
N39 C40 H40A 109.5 . . ?
C41 C40 H40A 109.5 . . ?
N39 C40 H40B 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
N36 C41 C40 111.3(10) . . ?
N36 C41 H41A 109.4 . . ?
C40 C41 H41A 109.4 . . ?
N36 C41 H41B 109.4 . . ?
C40 C41 H41B 109.4 . . ?
H41A C41 H41B 108 . . ?
N39 C42 C1 112.1(9) . . ?
N39 C42 H42A 109.2 . . ?
C1 C42 H42A 109.2 . . ?
N39 C42 H42B 109.2 . . ?
C1 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C44 N43 C6 121.0(10) . . ?
C44 N43 H43 119.5 . . ?
C6 N43 H43 119.5 . . ?
O45 C44 N43 123.8(11) . . ?
O45 C44 C46 119.6(10) . . ?
N43 C44 C46 116.6(11) . . ?
C47 C46 C51 118.4(11) . . ?
C47 C46 C44 125.8(10) . . ?
C51 C46 C44 115.7(11) . . ?
C48 C47 C46 117.4(10) . . ?
C48 C47 H47 121.3 . . ?
C46 C47 H47 121.3 . . ?
C49 C48 C47 122.0(11) . . ?
C49 C48 H48 119 . . ?
C47 C48 H48 119 . . ?
C48 C49 N50 120.7(10) . . ?
C48 C49 C52 125.9(10) . . ?
N50 C49 C52 113.3(9) . . ?
C51 N50 C49 116.9(9) . . ?
C51 N50 Fe1 128.1(8) . . ?
C49 N50 Fe1 115.0(7) . . ?
N50 C51 C46 124.6(10) . . ?
N50 C51 H51 117.7 . . ?
C46 C51 H51 117.7 . . ?
N57 C52 C53 120.8(11) . . ?
N57 C52 C49 115.6(10) . . ?
C53 C52 C49 123.6(10) . . ?
C54 C53 C52 119.1(10) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C53 C54 C55 119.4(11) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C56 C55 C54 118.8(11) . . ?
C56 C55 C58 123.3(11) . . ?
C54 C55 C58 117.8(11) . . ?
N57 C56 C55 123.8(10) . . ?
N57 C56 H56 118.1 . . ?
C55 C56 H56 118.1 . . ?
C56 N57 C52 117.9(9) . . ?
C56 N57 Fe1 128.2(7) . . ?
C52 N57 Fe1 113.0(8) . . ?
O59 C58 O60 124.6(13) . . ?
O59 C58 C55 123.9(12) . . ?
O60 C58 C55 111.5(12) . . ?
C58 O60 C61 116.3(11) . . ?
C62B C61 O60 117(2) . . ?
C62B C61 C62A 80(2) . . ?
O60 C61 C62A 108.2(16) . . ?
C62B C61 H61A 125.6 . . ?
O60 C61 H61A 110.1 . . ?
C62A C61 H61A 110.1 . . ?
C62B C61 H61B 30.9 . . ?
O60 C61 H61B 110.1 . . ?
C62A C61 H61B 110.1 . . ?
H61A C61 H61B 108.4 . . ?
C62B C61 H61C 108 . . ?
O60 C61 H61C 108 . . ?
C62A C61 H61C 133.6 . . ?
H61A C61 H61C 28.5 . . ?
H61B C61 H61C 83.3 . . ?
C62B C61 H61D 108 . . ?
O60 C61 H61D 108 . . ?
C62A C61 H61D 33 . . ?
H61A C61 H61D 79.9 . . ?
H61B C61 H61D 134.8 . . ?
H61C C61 H61D 107.2 . . ?
C61 C62A H62A 109.5 . . ?
C61 C62A H62B 109.5 . . ?
H62A C62A H62B 109.5 . . ?
C61 C62A H62C 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
C61 C62B H62D 109.5 . . ?
C61 C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
C61 C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
C64 N63 C20 124.1(9) . . ?
C64 N63 H63 117.9 . . ?
C20 N63 H63 117.9 . . ?
O65 C64 N63 122.6(10) . . ?
O65 C64 C66 121.3(10) . . ?
N63 C64 C66 116.1(9) . . ?
C71 C66 C67 120.4(10) . . ?
C71 C66 C64 115.9(9) . . ?
C67 C66 C64 123.6(10) . . ?
C66 C67 C68 115.5(10) . . ?
C66 C67 H67 122.2 . . ?
C68 C67 H67 122.2 . . ?
C69 C68 C67 120.8(10) . . ?
C69 C68 H68 119.6 . . ?
C67 C68 H68 119.6 . . ?
N70 C69 C68 122.7(10) . . ?
N70 C69 C72 113.3(9) . . ?
C68 C69 C72 123.5(10) . . ?
C71 N70 C69 116.7(9) . . ?
C71 N70 Fe1 128.8(7) . . ?
C69 N70 Fe1 114.6(7) . . ?
N70 C71 C66 123.7(10) . . ?
N70 C71 H71 118.2 . . ?
C66 C71 H71 118.2 . . ?
N77 C72 C73 121.0(11) . . ?
N77 C72 C69 114.8(9) . . ?
C73 C72 C69 124.1(10) . . ?
C74 C73 C72 119.3(11) . . ?
C74 C73 H73 120.3 . . ?
C72 C73 H73 120.3 . . ?
C73 C74 C75 119.7(10) . . ?
C73 C74 H74 120.2 . . ?
C75 C74 H74 120.2 . . ?
C74 C75 C76 117.0(10) . . ?
C74 C75 C78 120.8(10) . . ?
C76 C75 C78 121.8(10) . . ?
N77 C76 C75 124.8(10) . . ?
N77 C76 H76 117.6 . . ?
C75 C76 H76 117.6 . . ?
C76 N77 C72 118.0(9) . . ?
C76 N77 Fe1 127.5(7) . . ?
C72 N77 Fe1 111.8(7) . . ?
O79 C78 O80 123.9(12) . . ?
O79 C78 C75 122.3(11) . . ?
O80 C78 C75 113.4(10) . . ?
C78 O80 C81 116.8(10) . . ?
O80 C81 C82 109.4(12) . . ?
O80 C81 H81A 109.8 . . ?
C82 C81 H81A 109.8 . . ?
O80 C81 H81B 109.8 . . ?
C82 C81 H81B 109.8 . . ?
H81A C81 H81B 108.2 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C84 N83 C34 122.2(10) . . ?
C84 N83 H83 118.9 . . ?
C34 N83 H83 118.9 . . ?
O85 C84 N83 123.3(11) . . ?
O85 C84 C86 121.1(10) . . ?
N83 C84 C86 115.5(11) . . ?
C87 C86 C91 118.4(10) . . ?
C87 C86 C84 126.9(10) . . ?
C91 C86 C84 114.7(10) . . ?
C88 C87 C86 119.0(10) . . ?
C88 C87 H87 120.5 . . ?
C86 C87 H87 120.5 . . ?
C87 C88 C89 119.7(10) . . ?
C87 C88 H88 120.1 . . ?
C89 C88 H88 120.1 . . ?
N90 C89 C88 121.8(9) . . ?
N90 C89 C92 114.0(9) . . ?
C88 C89 C92 124.2(10) . . ?
C91 N90 C89 118.6(9) . . ?
C91 N90 Fe1 125.2(7) . . ?
C89 N90 Fe1 115.9(7) . . ?
N90 C91 C86 122.2(10) . . ?
N90 C91 H91 118.9 . . ?
C86 C91 H91 118.9 . . ?
N97 C92 C93 122.5(10) . . ?
N97 C92 C89 112.9(9) . . ?
C93 C92 C89 124.5(10) . . ?
C94 C93 C92 119.1(11) . . ?
C94 C93 H93 120.4 . . ?
C92 C93 H93 120.4 . . ?
C93 C94 C95 119.5(11) . . ?
C93 C94 H94 120.3 . . ?
C95 C94 H94 120.3 . . ?
C96 C95 C94 117.8(10) . . ?
C96 C95 C98 120.5(10) . . ?
C94 C95 C98 121.6(10) . . ?
N97 C96 C95 124.5(10) . . ?
N97 C96 H96 117.7 . . ?
C95 C96 H96 117.7 . . ?
C96 N97 C92 116.4(9) . . ?
C96 N97 Fe1 126.8(7) . . ?
C92 N97 Fe1 116.1(7) . . ?
O99 C98 O100 123.7(11) . . ?
O99 C98 C95 125.2(11) . . ?
O100 C98 C95 111.2(10) . . ?
C98 O100 C101 118.3(9) . . ?
O100 C101 C102 114.1(13) . . ?
O100 C101 H10C 108.7 . . ?
C102 C101 H10C 108.7 . . ?
O100 C101 H10D 108.7 . . ?
C102 C101 H10D 108.7 . . ?
H10C C101 H10D 107.6 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C101 C102 H10G 109.5 . . ?
H10E C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
O3A Cl1A O5A 109.6(5) . . ?
O3A Cl1A O2A 110.3(5) . . ?
O5A Cl1A O2A 108.5(6) . . ?
O3A Cl1A O4A 109.1(5) . . ?
O5A Cl1A O4A 110.4(6) . . ?
O2A Cl1A O4A 108.9(4) . . ?
O3B Cl1B O5B 110.7(6) . . ?
O3B Cl1B O2B 108.9(5) . . ?
O5B Cl1B O2B 110.5(6) . . ?
O3B Cl1B O4B 112.6(6) . . ?
O5B Cl1B O4B 105.0(6) . . ?
O2B Cl1B O4B 109.1(5) . . ?
O6C Cl1C O3C 133.3(8) . . ?
O6C Cl1C O5C 47.0(10) . . ?
O3C Cl1C O5C 118.3(9) . . ?
O6C Cl1C O2C 113.7(6) . . ?
O3C Cl1C O2C 113.0(6) . . ?
O5C Cl1C O2C 106.5(6) . . ?
O6C Cl1C O8C 116.9(10) . . ?
O3C Cl1C O8C 45.3(10) . . ?
O5C Cl1C O8C 146.3(9) . . ?
O2C Cl1C O8C 107.1(8) . . ?
O6C Cl1C O4C 56.4(10) . . ?
O3C Cl1C O4C 106.5(8) . . ?
O5C Cl1C O4C 103.1(7) . . ?
O2C Cl1C O4C 108.8(5) . . ?
O8C Cl1C O4C 66.2(10) . . ?
O6C Cl1C O7C 107.4(9) . . ?
O3C Cl1C O7C 57.2(9) . . ?
O5C Cl1C O7C 66.3(9) . . ?
O2C Cl1C O7C 109.0(6) . . ?
O8C Cl1C O7C 101.9(9) . . ?
O4C Cl1C O7C 142.2(8) . . ?
O5D Cl1D O3D 109.9(7) . . ?
O5D Cl1D O4D 112.8(9) . . ?
O3D Cl1D O4D 111.2(8) . . ?
O5D Cl1D O2D 114.2(8) . . ?
O3D Cl1D O2D 105.9(6) . . ?
O4D Cl1D O2D 102.4(7) . . ?
O1E C2E O3E 127.2(15) . . ?
O1E C2E C4E 115.8(15) . . ?
O3E C2E C4E 116.7(15) . . ?
F7E C4E F5E 103.5(12) . . ?
F7E C4E F6E 103.5(12) . . ?
F5E C4E F6E 102.8(12) . . ?
F7E C4E C2E 113.7(15) . . ?
F5E C4E C2E 117.0(14) . . ?
F6E C4E C2E 114.7(14) . . ?
H1FA O1F H1FB 109.1(15) . . ?
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 N70 1.965(9) . ?
Fe1 N90 1.978(8) . ?
Fe1 N97 1.979(9) . ?
Fe1 N50 1.979(9) . ?
Fe1 N57 1.992(9) . ?
Fe1 N77 1.999(9) . ?
C1 C2 1.395(15) . ?
C1 C6 1.400(14) . ?
C1 C42 1.494(15) . ?
C2 C3 1.390(16) . ?
C2 H2 0.95 . ?
C3 C4 1.362(16) . ?
C3 H3 0.95 . ?
C4 C5 1.390(16) . ?
C4 H4 0.95 . ?
C5 C6 1.387(15) . ?
C5 C7 1.504(15) . ?
C6 N43 1.426(13) . ?
C7 N8 1.522(15) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
N8 C9 1.497(14) . ?
N8 C13 1.514(14) . ?
N8 H8 0.93 . ?
C9 C10 1.495(17) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 N11 1.471(14) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
N11 C14 1.451(14) . ?
N11 C12 1.460(13) . ?
C12 C13 1.505(16) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 C15 1.531(16) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.382(17) . ?
C15 C20 1.392(16) . ?
C16 C17 1.36(2) . ?
C16 H16 0.95 . ?
C17 C18 1.37(2) . ?
C17 H17 0.95 . ?
C18 C19 1.390(18) . ?
C18 H18 0.95 . ?
C19 C20 1.379(16) . ?
C19 C21 1.498(17) . ?
C20 N63 1.428(13) . ?
C21 N22 1.522(14) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
N22 C23 1.475(15) . ?
N22 C27 1.493(14) . ?
N22 H22 0.93 . ?
C23 C24 1.506(16) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 N25 1.460(15) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
N25 C26 1.453(15) . ?
N25 C28 1.490(14) . ?
C26 C27 1.508(16) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 C29 1.487(17) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 C30 1.385(17) . ?
C29 C34 1.394(17) . ?
C30 C31 1.37(2) . ?
C30 H30 0.95 . ?
C31 C32 1.343(19) . ?
C31 H31 0.95 . ?
C32 C33 1.402(16) . ?
C32 H32 0.95 . ?
C33 C34 1.385(16) . ?
C33 C35 1.510(16) . ?
C34 N83 1.453(14) . ?
C35 N36 1.515(14) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
N36 C41 1.493(15) . ?
N36 C37 1.500(14) . ?
N36 H36 0.93 . ?
C37 C38 1.504(16) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 N39 1.445(14) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
N39 C40 1.460(14) . ?
N39 C42 1.486(14) . ?
C40 C41 1.508(16) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
N43 C44 1.331(13) . ?
N43 H43 0.88 . ?
C44 O45 1.215(13) . ?
C44 C46 1.510(16) . ?
C46 C47 1.381(15) . ?
C46 C51 1.384(14) . ?
C47 C48 1.379(15) . ?
C47 H47 0.95 . ?
C48 C49 1.364(14) . ?
C48 H48 0.95 . ?
C49 N50 1.377(13) . ?
C49 C52 1.438(15) . ?
N50 C51 1.328(13) . ?
C51 H51 0.95 . ?
C52 N57 1.370(13) . ?
C52 C53 1.407(15) . ?
C53 C54 1.374(15) . ?
C53 H53 0.95 . ?
C54 C55 1.391(15) . ?
C54 H54 0.95 . ?
C55 C56 1.358(15) . ?
C55 C58 1.493(18) . ?
C56 N57 1.344(13) . ?
C56 H56 0.95 . ?
C58 O59 1.210(14) . ?
C58 O60 1.323(14) . ?
O60 C61 1.444(16) . ?
C61 C62B 1.34(4) . ?
C61 C62A 1.46(3) . ?
C61 H61A 0.99 . ?
C61 H61B 0.99 . ?
C61 H61C 0.99 . ?
C61 H61D 0.99 . ?
C62A H62A 0.98 . ?
C62A H62B 0.98 . ?
C62A H62C 0.98 . ?
C62B H62D 0.98 . ?
C62B H62E 0.98 . ?
C62B H62F 0.98 . ?
N63 C64 1.370(13) . ?
N63 H63 0.88 . ?
C64 O65 1.216(12) . ?
C64 C66 1.505(15) . ?
C66 C71 1.381(14) . ?
C66 C67 1.396(14) . ?
C67 C68 1.398(15) . ?
C67 H67 0.95 . ?
C68 C69 1.384(15) . ?
C68 H68 0.95 . ?
C69 N70 1.353(12) . ?
C69 C72 1.464(15) . ?
N70 C71 1.335(13) . ?
C71 H71 0.95 . ?
C72 N77 1.345(13) . ?
C72 C73 1.408(14) . ?
C73 C74 1.373(15) . ?
C73 H73 0.95 . ?
C74 C75 1.379(15) . ?
C74 H74 0.95 . ?
C75 C76 1.390(14) . ?
C75 C78 1.472(16) . ?
C76 N77 1.319(13) . ?
C76 H76 0.95 . ?
C78 O79 1.221(13) . ?
C78 O80 1.313(13) . ?
O80 C81 1.472(15) . ?
C81 C82 1.51(2) . ?
C81 H81A 0.99 . ?
C81 H81B 0.99 . ?
C82 H82A 0.98 . ?
C82 H82B 0.98 . ?
C82 H82C 0.98 . ?
N83 C84 1.353(13) . ?
N83 H83 0.88 . ?
C84 O85 1.210(13) . ?
C84 C86 1.499(15) . ?
C86 C87 1.397(14) . ?
C86 C91 1.401(14) . ?
C87 C88 1.375(14) . ?
C87 H87 0.95 . ?
C88 C89 1.386(14) . ?
C88 H88 0.95 . ?
C89 N90 1.359(12) . ?
C89 C92 1.467(14) . ?
N90 C91 1.342(12) . ?
C91 H91 0.95 . ?
C92 N97 1.364(13) . ?
C92 C93 1.385(14) . ?
C93 C94 1.372(15) . ?
C93 H93 0.95 . ?
C94 C95 1.387(15) . ?
C94 H94 0.95 . ?
C95 C96 1.376(14) . ?
C95 C98 1.485(15) . ?
C96 N97 1.342(12) . ?
C96 H96 0.95 . ?
C98 O99 1.201(13) . ?
C98 O100 1.348(14) . ?
O100 C101 1.456(13) . ?
C101 C102 1.46(2) . ?
C101 H10C 0.99 . ?
C101 H10D 0.99 . ?
C102 H10E 0.98 . ?
C102 H10F 0.98 . ?
C102 H10G 0.98 . ?
Cl1A O3A 1.430(5) . ?
Cl1A O5A 1.430(6) . ?
Cl1A O2A 1.430(6) . ?
Cl1A O4A 1.434(6) . ?
Cl1B O3B 1.460(6) . ?
Cl1B O5B 1.478(7) . ?
Cl1B O2B 1.481(7) . ?
Cl1B O4B 1.493(7) . ?
Cl1C O6C 1.403(8) . ?
Cl1C O3C 1.411(6) . ?
Cl1C O5C 1.432(8) . ?
Cl1C O2C 1.432(6) . ?
Cl1C O8C 1.438(8) . ?
Cl1C O4C 1.466(8) . ?
Cl1C O7C 1.467(8) . ?
Cl1D O5D 1.442(7) . ?
Cl1D O3D 1.451(6) . ?
Cl1D O4D 1.484(9) . ?
Cl1D O2D 1.498(8) . ?
O1E C2E 1.203(17) . ?
C2E O3E 1.254(18) . ?
C2E C4E 1.47(3) . ?
C4E F7E 1.335(12) . ?
C4E F5E 1.339(12) . ?
C4E F6E 1.341(12) . ?
O1F H1FA 0.949(14) . ?
O1F H1FB 0.962(15) . ?
C104 C104 1.64(11) 2_656 ?
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
N8 H8 O5D 0.93 1.93 2.742(13) 144.5 .
N22 H22 O5B 0.93 2.11 3.031(16) 171.6 .
N36 H36 O1E 0.93 1.83 2.731(13) 161.5 .
N43 H43 O3D 0.88 2.17 3.000(13) 155.9 2_556
N63 H63 O5C 0.88 1.99 2.822(14) 157.9 2_666
N63 H63 O6C 0.88 2.12 2.964(19) 159.8 2_666
N83 H83 O4A 0.88 2.09 2.955(13) 167.3 2_667
O1F H1FB O45 0.962(15) 2.027(9) 2.988(17) 177.3(9) .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 2.9(17) . . . . ?
C42 C1 C2 C3 -179.5(11) . . . . ?
C1 C2 C3 C4 -2.5(19) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C3 C4 C5 C6 -2.0(18) . . . . ?
C3 C4 C5 C7 178.6(12) . . . . ?
C4 C5 C6 C1 2.6(17) . . . . ?
C7 C5 C6 C1 -178.0(10) . . . . ?
C4 C5 C6 N43 -178.5(10) . . . . ?
C7 C5 C6 N43 0.9(16) . . . . ?
C2 C1 C6 C5 -3.0(16) . . . . ?
C42 C1 C6 C5 179.4(11) . . . . ?
C2 C1 C6 N43 178.0(10) . . . . ?
C42 C1 C6 N43 0.4(15) . . . . ?
C6 C5 C7 N8 127.3(12) . . . . ?
C4 C5 C7 N8 -53.4(15) . . . . ?
C5 C7 N8 C9 -171.0(10) . . . . ?
C5 C7 N8 C13 -48.9(14) . . . . ?
C13 N8 C9 C10 58.0(13) . . . . ?
C7 N8 C9 C10 -175.4(10) . . . . ?
N8 C9 C10 N11 -59.9(14) . . . . ?
C9 C10 N11 C14 -174.8(10) . . . . ?
C9 C10 N11 C12 60.8(14) . . . . ?
C14 N11 C12 C13 177.1(10) . . . . ?
C10 N11 C12 C13 -61.0(13) . . . . ?
N11 C12 C13 N8 60.6(13) . . . . ?
C9 N8 C13 C12 -58.4(13) . . . . ?
C7 N8 C13 C12 178.9(9) . . . . ?
C12 N11 C14 C15 -54.8(13) . . . . ?
C10 N11 C14 C15 -176.9(10) . . . . ?
N11 C14 C15 C16 118.8(12) . . . . ?
N11 C14 C15 C20 -61.3(14) . . . . ?
C20 C15 C16 C17 1.0(19) . . . . ?
C14 C15 C16 C17 -179.1(12) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C16 C17 C18 C19 -2(2) . . . . ?
C17 C18 C19 C20 1(2) . . . . ?
C17 C18 C19 C21 -177.6(13) . . . . ?
C18 C19 C20 C15 0.9(17) . . . . ?
C21 C19 C20 C15 179.7(10) . . . . ?
C18 C19 C20 N63 -175.4(11) . . . . ?
C21 C19 C20 N63 3.4(16) . . . . ?
C16 C15 C20 C19 -2.0(17) . . . . ?
C14 C15 C20 C19 178.1(10) . . . . ?
C16 C15 C20 N63 174.4(10) . . . . ?
C14 C15 C20 N63 -5.5(16) . . . . ?
C20 C19 C21 N22 125.0(12) . . . . ?
C18 C19 C21 N22 -56.3(16) . . . . ?
C19 C21 N22 C23 178.4(11) . . . . ?
C19 C21 N22 C27 -58.2(15) . . . . ?
C27 N22 C23 C24 53.5(14) . . . . ?
C21 N22 C23 C24 179.1(11) . . . . ?
N22 C23 C24 N25 -56.8(16) . . . . ?
C23 C24 N25 C26 60.7(14) . . . . ?
C23 C24 N25 C28 -176.0(11) . . . . ?
C24 N25 C26 C27 -61.8(12) . . . . ?
C28 N25 C26 C27 176.5(10) . . . . ?
C23 N22 C27 C26 -54.4(14) . . . . ?
C21 N22 C27 C26 -177.1(11) . . . . ?
N25 C26 C27 N22 58.8(14) . . . . ?
C26 N25 C28 C29 -58.0(15) . . . . ?
C24 N25 C28 C29 180.0(12) . . . . ?
N25 C28 C29 C30 125.3(14) . . . . ?
N25 C28 C29 C34 -57.3(18) . . . . ?
C34 C29 C30 C31 1(2) . . . . ?
C28 C29 C30 C31 178.6(16) . . . . ?
C29 C30 C31 C32 2(3) . . . . ?
C30 C31 C32 C33 -3(3) . . . . ?
C31 C32 C33 C34 1(2) . . . . ?
C31 C32 C33 C35 178.3(15) . . . . ?
C32 C33 C34 C29 3(2) . . . . ?
C35 C33 C34 C29 -174.7(12) . . . . ?
C32 C33 C34 N83 -174.1(12) . . . . ?
C35 C33 C34 N83 8.5(18) . . . . ?
C30 C29 C34 C33 -3(2) . . . . ?
C28 C29 C34 C33 179.0(12) . . . . ?
C30 C29 C34 N83 173.2(12) . . . . ?
C28 C29 C34 N83 -4.3(18) . . . . ?
C34 C33 C35 N36 125.6(12) . . . . ?
C32 C33 C35 N36 -51.7(16) . . . . ?
C33 C35 N36 C41 -49.4(12) . . . . ?
C33 C35 N36 C37 -172.0(9) . . . . ?
C41 N36 C37 C38 55.3(12) . . . . ?
C35 N36 C37 C38 -179.0(9) . . . . ?
N36 C37 C38 N39 -60.0(12) . . . . ?
C37 C38 N39 C40 61.5(12) . . . . ?
C37 C38 N39 C42 -175.5(9) . . . . ?
C38 N39 C40 C41 -60.6(12) . . . . ?
C42 N39 C40 C41 177.3(9) . . . . ?
C37 N36 C41 C40 -53.9(12) . . . . ?
C35 N36 C41 C40 -177.6(9) . . . . ?
N39 C40 C41 N36 57.5(13) . . . . ?
C38 N39 C42 C1 173.6(9) . . . . ?
C40 N39 C42 C1 -64.7(12) . . . . ?
C2 C1 C42 N39 117.2(11) . . . . ?
C6 C1 C42 N39 -65.3(14) . . . . ?
C5 C6 N43 C44 -80.5(13) . . . . ?
C1 C6 N43 C44 98.5(12) . . . . ?
C6 N43 C44 O45 10.7(16) . . . . ?
C6 N43 C44 C46 -172.2(9) . . . . ?
O45 C44 C46 C47 -150.4(11) . . . . ?
N43 C44 C46 C47 32.4(15) . . . . ?
O45 C44 C46 C51 25.7(15) . . . . ?
N43 C44 C46 C51 -151.6(9) . . . . ?
C51 C46 C47 C48 -1.4(15) . . . . ?
C44 C46 C47 C48 174.6(10) . . . . ?
C46 C47 C48 C49 1.6(16) . . . . ?
C47 C48 C49 N50 -0.5(16) . . . . ?
C47 C48 C49 C52 -175.7(10) . . . . ?
C48 C49 N50 C51 -0.9(14) . . . . ?
C52 C49 N50 C51 174.8(8) . . . . ?
C48 C49 N50 Fe1 180.0(8) . . . . ?
C52 C49 N50 Fe1 -4.2(10) . . . . ?
N70 Fe1 N50 C51 18.6(8) . . . . ?
N90 Fe1 N50 C51 -74.3(8) . . . . ?
N97 Fe1 N50 C51 -142(2) . . . . ?
N57 Fe1 N50 C51 -169.4(9) . . . . ?
N77 Fe1 N50 C51 99.8(8) . . . . ?
N70 Fe1 N50 C49 -162.5(7) . . . . ?
N90 Fe1 N50 C49 104.7(7) . . . . ?
N97 Fe1 N50 C49 37(2) . . . . ?
N57 Fe1 N50 C49 9.5(7) . . . . ?
N77 Fe1 N50 C49 -81.3(7) . . . . ?
C49 N50 C51 C46 1.2(14) . . . . ?
Fe1 N50 C51 C46 -179.9(7) . . . . ?
C47 C46 C51 N50 -0.1(15) . . . . ?
C44 C46 C51 N50 -176.4(9) . . . . ?
C48 C49 C52 N57 168.4(10) . . . . ?
N50 C49 C52 N57 -7.1(12) . . . . ?
C48 C49 C52 C53 -11.5(16) . . . . ?
N50 C49 C52 C53 172.9(9) . . . . ?
N57 C52 C53 C54 -1.9(15) . . . . ?
C49 C52 C53 C54 178.1(10) . . . . ?
C52 C53 C54 C55 -2.2(15) . . . . ?
C53 C54 C55 C56 3.6(16) . . . . ?
C53 C54 C55 C58 179.7(10) . . . . ?
C54 C55 C56 N57 -0.9(16) . . . . ?
C58 C55 C56 N57 -176.8(10) . . . . ?
C55 C56 N57 C52 -3.0(14) . . . . ?
C55 C56 N57 Fe1 164.8(8) . . . . ?
C53 C52 N57 C56 4.4(13) . . . . ?
C49 C52 N57 C56 -175.5(8) . . . . ?
C53 C52 N57 Fe1 -165.2(8) . . . . ?
C49 C52 N57 Fe1 14.9(10) . . . . ?
N70 Fe1 N57 C56 -119(2) . . . . ?
N90 Fe1 N57 C56 83.3(8) . . . . ?
N97 Fe1 N57 C56 2.9(8) . . . . ?
N50 Fe1 N57 C56 178.5(8) . . . . ?
N77 Fe1 N57 C56 -87.1(8) . . . . ?
N70 Fe1 N57 C52 50(2) . . . . ?
N90 Fe1 N57 C52 -108.4(7) . . . . ?
N97 Fe1 N57 C52 171.2(7) . . . . ?
N50 Fe1 N57 C52 -13.2(7) . . . . ?
N77 Fe1 N57 C52 81.2(7) . . . . ?
C56 C55 C58 O59 -165.5(12) . . . . ?
C54 C55 C58 O59 18.6(18) . . . . ?
C56 C55 C58 O60 13.5(16) . . . . ?
C54 C55 C58 O60 -162.4(10) . . . . ?
O59 C58 O60 C61 -1.5(18) . . . . ?
C55 C58 O60 C61 179.6(11) . . . . ?
C58 O60 C61 C62B -87(3) . . . . ?
C58 O60 C61 C62A -174.4(16) . . . . ?
C19 C20 N63 C64 -85.5(13) . . . . ?
C15 C20 N63 C64 98.0(12) . . . . ?
C20 N63 C64 O65 6.7(17) . . . . ?
C20 N63 C64 C66 -171.5(10) . . . . ?
O65 C64 C66 C71 34.1(15) . . . . ?
N63 C64 C66 C71 -147.7(10) . . . . ?
O65 C64 C66 C67 -146.5(11) . . . . ?
N63 C64 C66 C67 31.7(15) . . . . ?
C71 C66 C67 C68 -5.0(16) . . . . ?
C64 C66 C67 C68 175.6(10) . . . . ?
C66 C67 C68 C69 2.7(16) . . . . ?
C67 C68 C69 N70 0.5(18) . . . . ?
C67 C68 C69 C72 -171.1(11) . . . . ?
C68 C69 N70 C71 -1.5(16) . . . . ?
C72 C69 N70 C71 170.9(9) . . . . ?
C68 C69 N70 Fe1 179.3(9) . . . . ?
C72 C69 N70 Fe1 -8.4(12) . . . . ?
N90 Fe1 N70 C71 26.3(9) . . . . ?
N97 Fe1 N70 C71 106.8(9) . . . . ?
N50 Fe1 N70 C71 -70.0(9) . . . . ?
N57 Fe1 N70 C71 -132(2) . . . . ?
N77 Fe1 N70 C71 -163.9(9) . . . . ?
N90 Fe1 N70 C69 -154.6(7) . . . . ?
N97 Fe1 N70 C69 -74.0(8) . . . . ?
N50 Fe1 N70 C69 109.1(7) . . . . ?
N57 Fe1 N70 C69 47(3) . . . . ?
N77 Fe1 N70 C69 15.3(7) . . . . ?
C69 N70 C71 C66 -0.9(15) . . . . ?
Fe1 N70 C71 C66 178.2(8) . . . . ?
C67 C66 C71 N70 4.3(16) . . . . ?
C64 C66 C71 N70 -176.2(9) . . . . ?
N70 C69 C72 N77 -8.5(14) . . . . ?
C68 C69 C72 N77 163.7(10) . . . . ?
N70 C69 C72 C73 171.3(10) . . . . ?
C68 C69 C72 C73 -16.4(18) . . . . ?
N77 C72 C73 C74 0.4(16) . . . . ?
C69 C72 C73 C74 -179.4(11) . . . . ?
C72 C73 C74 C75 -3.9(17) . . . . ?
C73 C74 C75 C76 3.2(16) . . . . ?
C73 C74 C75 C78 175.7(11) . . . . ?
C74 C75 C76 N77 1.1(16) . . . . ?
C78 C75 C76 N77 -171.4(10) . . . . ?
C75 C76 N77 C72 -4.5(15) . . . . ?
C75 C76 N77 Fe1 155.2(8) . . . . ?
C73 C72 N77 C76 3.6(15) . . . . ?
C69 C72 N77 C76 -176.5(9) . . . . ?
C73 C72 N77 Fe1 -159.1(8) . . . . ?
C69 C72 N77 Fe1 20.7(11) . . . . ?
N70 Fe1 N77 C76 179.6(9) . . . . ?
N90 Fe1 N77 C76 -123.9(17) . . . . ?
N97 Fe1 N77 C76 -86.0(9) . . . . ?
N50 Fe1 N77 C76 85.5(9) . . . . ?
N57 Fe1 N77 C76 4.4(9) . . . . ?
N70 Fe1 N77 C72 -19.6(7) . . . . ?
N90 Fe1 N77 C72 37(2) . . . . ?
N97 Fe1 N77 C72 74.7(7) . . . . ?
N50 Fe1 N77 C72 -113.8(7) . . . . ?
N57 Fe1 N77 C72 165.1(7) . . . . ?
C74 C75 C78 O79 -19.1(18) . . . . ?
C76 C75 C78 O79 153.0(12) . . . . ?
C74 C75 C78 O80 167.7(11) . . . . ?
C76 C75 C78 O80 -20.2(16) . . . . ?
O79 C78 O80 C81 -4.7(18) . . . . ?
C75 C78 O80 C81 168.3(11) . . . . ?
C78 O80 C81 C82 -86.3(14) . . . . ?
C33 C34 N83 C84 -81.2(15) . . . . ?
C29 C34 N83 C84 102.0(13) . . . . ?
C34 N83 C84 O85 3.7(18) . . . . ?
C34 N83 C84 C86 -179.3(10) . . . . ?
O85 C84 C86 C87 -146.3(12) . . . . ?
N83 C84 C86 C87 36.7(16) . . . . ?
O85 C84 C86 C91 32.4(15) . . . . ?
N83 C84 C86 C91 -144.6(10) . . . . ?
C91 C86 C87 C88 -5.0(15) . . . . ?
C84 C86 C87 C88 173.7(10) . . . . ?
C86 C87 C88 C89 1.4(16) . . . . ?
C87 C88 C89 N90 3.2(16) . . . . ?
C87 C88 C89 C92 -174.7(10) . . . . ?
C88 C89 N90 C91 -4.1(14) . . . . ?
C92 C89 N90 C91 174.1(9) . . . . ?
C88 C89 N90 Fe1 -178.4(8) . . . . ?
C92 C89 N90 Fe1 -0.3(11) . . . . ?
N70 Fe1 N90 C91 -76.3(8) . . . . ?
N97 Fe1 N90 C91 -170.3(8) . . . . ?
N50 Fe1 N90 C91 18.8(8) . . . . ?
N57 Fe1 N90 C91 100.3(8) . . . . ?
N77 Fe1 N90 C91 -131.8(16) . . . . ?
N70 Fe1 N90 C89 97.6(7) . . . . ?
N97 Fe1 N90 C89 3.6(7) . . . . ?
N50 Fe1 N90 C89 -167.3(7) . . . . ?
N57 Fe1 N90 C89 -85.7(7) . . . . ?
N77 Fe1 N90 C89 42(2) . . . . ?
C89 N90 C91 C86 0.3(14) . . . . ?
Fe1 N90 C91 C86 174.1(7) . . . . ?
C87 C86 C91 N90 4.2(15) . . . . ?
C84 C86 C91 N90 -174.6(9) . . . . ?
N90 C89 C92 N97 -5.1(13) . . . . ?
C88 C89 C92 N97 173.0(10) . . . . ?
N90 C89 C92 C93 176.6(10) . . . . ?
C88 C89 C92 C93 -5.3(17) . . . . ?
N97 C92 C93 C94 3.7(17) . . . . ?
C89 C92 C93 C94 -178.2(11) . . . . ?
C92 C93 C94 C95 -1.6(17) . . . . ?
C93 C94 C95 C96 -1.4(17) . . . . ?
C93 C94 C95 C98 177.4(11) . . . . ?
C94 C95 C96 N97 2.6(17) . . . . ?
C98 C95 C96 N97 -176.2(10) . . . . ?
C95 C96 N97 C92 -0.7(15) . . . . ?
C95 C96 N97 Fe1 169.1(8) . . . . ?
C93 C92 N97 C96 -2.6(15) . . . . ?
C89 C92 N97 C96 179.1(9) . . . . ?
C93 C92 N97 Fe1 -173.5(8) . . . . ?
C89 C92 N97 Fe1 8.3(11) . . . . ?
N70 Fe1 N97 C96 91.9(9) . . . . ?
N90 Fe1 N97 C96 -176.5(9) . . . . ?
N50 Fe1 N97 C96 -107(2) . . . . ?
N57 Fe1 N97 C96 -80.4(9) . . . . ?
N77 Fe1 N97 C96 11.1(9) . . . . ?
N70 Fe1 N97 C92 -98.3(8) . . . . ?
N90 Fe1 N97 C92 -6.7(7) . . . . ?
N50 Fe1 N97 C92 62(2) . . . . ?
N57 Fe1 N97 C92 89.4(8) . . . . ?
N77 Fe1 N97 C92 -179.1(8) . . . . ?
C96 C95 C98 O99 -164.1(12) . . . . ?
C94 C95 C98 O99 17(2) . . . . ?
C96 C95 C98 O100 15.7(16) . . . . ?
C94 C95 C98 O100 -163.1(11) . . . . ?
O99 C98 O100 C101 1(2) . . . . ?
C95 C98 O100 C101 -178.9(11) . . . . ?
C98 O100 C101 C102 -84.6(16) . . . . ?
O1E C2E C4E F7E 152.1(14) . . . . ?
O3E C2E C4E F7E -33.9(19) . . . . ?
O1E C2E C4E F5E 31(2) . . . . ?
O3E C2E C4E F5E -154.6(13) . . . . ?
O1E C2E C4E F6E -89.1(18) . . . . ?
O3E C2E C4E F6E 84.9(16) . . . . ?
