#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:09:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179233 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/53/4315368.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_4315368
loop_
_publ_author_name
'Zakaria Halime'
'Matthew T. Kieber-Emmons'
'Munzarin F. Qayyum'
'Biplab Mondal'
'Thirumanavelan Gandhi'
'Simona C. Puiu'
'Eduardo E. Chufán'
'Amy A. N. Sarjeant'
'Keith O. Hodgson'
'Britt Hedman'
'Edward I. Solomon'
'Kenneth D. Karlin'
_publ_section_title
;
 Heme-Copper-Dioxygen Complexes: Toward Understanding Ligand-Environmental
 Effects on the Coordination Geometry, Electronic Structure, and
 Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3629
_journal_page_last               3645
_journal_paper_doi               10.1021/ic9020993
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C54 H45 Cu F8 Fe N7 O, C F3 O3 S'
_chemical_formula_sum            'C55 H45 Cu F11 Fe N7 O4 S'
_chemical_formula_weight         1228.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.450(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.1834(9)
_cell_length_b                   20.6453(8)
_cell_length_c                   12.5346(8)
_cell_measurement_reflns_used    'not available'
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.87
_cell_measurement_theta_min      3.82
_cell_volume                     5407.5(5)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_publication_material  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_refinement  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_solution    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 15.9890
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37365
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.83
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   'numeric analytical'
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)
(compiled Sep 25 2003,17:01:25)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.320
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         12381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0532
_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)+(0.0749P)²+5.0762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1473
_reflns_number_gt                9167
_reflns_number_total             12381
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic9020993_si_001.cif
_cod_data_source_block           2a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4315368
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.277009(17) 0.444517(17) 0.02525(3) 0.02254(10) Uani 1 1 d . . .
Fe1 Fe 0.244922(19) 0.604287(19) -0.03911(3) 0.01839(11) Uani 1 1 d . . .
F1 F 0.44207(10) 0.63337(9) 0.26378(14) 0.0344(4) Uani 1 1 d . . .
F2 F 0.45075(10) 0.79668(9) 0.00647(15) 0.0340(4) Uani 1 1 d . . .
F3 F 0.29672(9) 0.65192(9) -0.46173(14) 0.0320(4) Uani 1 1 d . . .
F4 F 0.40061(10) 0.47540(9) -0.27468(15) 0.0356(4) Uani 1 1 d . . .
F5 F -0.00646(11) 0.64230(10) -0.2743(2) 0.0534(6) Uani 1 1 d . . .
F6 F 0.06911(10) 0.42920(10) -0.2342(2) 0.0471(5) Uani 1 1 d . . .
F7 F 0.20918(9) 0.60624(10) 0.35242(15) 0.0361(5) Uani 1 1 d . . .
F8 F 0.0595(2) 0.7507(2) 0.1715(2) 0.134(2) Uani 1 1 d . . .
O1 O 0.26305(10) 0.53119(10) 0.02920(16) 0.0253(4) Uani 1 1 d . . .
N1 N 0.26667(12) 0.67250(12) 0.08330(19) 0.0224(5) Uani 1 1 d . . .
N2 N 0.32952(11) 0.63302(11) -0.09211(18) 0.0186(5) Uani 1 1 d . . .
N3 N 0.21185(11) 0.57955(12) -0.20000(18) 0.0199(5) Uani 1 1 d . . .
N4 N 0.14876(12) 0.61772(13) -0.02339(19) 0.0237(5) Uani 1 1 d . . .
N5 N 0.37414(13) 0.44931(12) 0.0791(2) 0.0265(6) Uani 1 1 d . . .
N6 N 0.27918(12) 0.36722(13) -0.0702(2) 0.0246(5) Uani 1 1 d . . .
H6N H 0.2868(19) 0.334(2) -0.039(3) 0.041(11) Uiso 1 1 d . . .
N7 N 0.19764(14) 0.41472(14) 0.0875(2) 0.0339(6) Uani 1 1 d . . .
C1 C 0.22909(16) 0.68666(14) 0.1600(2) 0.0250(6) Uani 1 1 d . . .
C2 C 0.26604(18) 0.72378(15) 0.2461(2) 0.0311(7) Uani 1 1 d . . .
H2A H 0.2511 0.7408 0.3078 0.037 Uiso 1 1 calc R . .
C3 C 0.32518(18) 0.72971(15) 0.2230(2) 0.0310(7) Uani 1 1 d . . .
H3A H 0.3600 0.7515 0.2656 0.037 Uiso 1 1 calc R . .
C4 C 0.32657(15) 0.69689(14) 0.1216(2) 0.0239(6) Uani 1 1 d . . .
C5 C 0.38012(15) 0.69069(14) 0.0719(2) 0.0235(6) Uani 1 1 d . . .
C6 C 0.38130(14) 0.66197(14) -0.0294(2) 0.0206(6) Uani 1 1 d . . .
C7 C 0.43633(14) 0.65835(14) -0.0828(2) 0.0228(6) Uani 1 1 d . . .
H7A H 0.4779 0.6744 -0.0559 0.027 Uiso 1 1 calc R . .
C8 C 0.41798(14) 0.62804(14) -0.1779(2) 0.0216(6) Uani 1 1 d . . .
H8A H 0.4440 0.6190 -0.2310 0.026 Uiso 1 1 calc R . .
C9 C 0.35120(14) 0.61187(13) -0.1836(2) 0.0195(6) Uani 1 1 d . . .
C10 C 0.31408(14) 0.58034(14) -0.2700(2) 0.0192(5) Uani 1 1 d . . .
C11 C 0.24905(14) 0.56550(13) -0.2776(2) 0.0198(6) Uani 1 1 d . . .
C12 C 0.21088(15) 0.53414(15) -0.3682(2) 0.0255(6) Uani 1 1 d . . .
H12A H 0.2253 0.5192 -0.4318 0.031 Uiso 1 1 calc R . .
C13 C 0.15096(15) 0.52985(16) -0.3463(2) 0.0261(6) Uani 1 1 d . . .
H13A H 0.1150 0.5117 -0.3917 0.031 Uiso 1 1 calc R . .
C14 C 0.15145(14) 0.55803(14) -0.2407(2) 0.0225(6) Uani 1 1 d . . .
C15 C 0.09793(14) 0.56254(15) -0.1891(2) 0.0230(6) Uani 1 1 d . . .
C16 C 0.09727(14) 0.58863(16) -0.0867(2) 0.0267(7) Uani 1 1 d . . .
C17 C 0.04301(16) 0.5889(2) -0.0306(3) 0.0360(8) Uani 1 1 d . . .
H17A H 0.0015 0.5724 -0.0572 0.043 Uiso 1 1 calc R . .
C18 C 0.06202(16) 0.6167(2) 0.0661(3) 0.0377(9) Uani 1 1 d . . .
H18A H 0.0367 0.6228 0.1211 0.045 Uiso 1 1 calc R . .
C19 C 0.12796(15) 0.63549(16) 0.0710(2) 0.0271(7) Uani 1 1 d . . .
C20 C 0.16564(16) 0.66729(15) 0.1567(2) 0.0269(7) Uani 1 1 d . . .
C21 C 0.44292(15) 0.71437(14) 0.1317(2) 0.0250(6) Uani 1 1 d . . .
C22 C 0.47279(16) 0.68410(15) 0.2267(2) 0.0275(7) Uani 1 1 d . . .
C23 C 0.53179(17) 0.70098(17) 0.2811(3) 0.0339(8) Uani 1 1 d . . .
H23A H 0.5501 0.6791 0.3454 0.041 Uiso 1 1 calc R . .
C24 C 0.56428(17) 0.75101(17) 0.2395(3) 0.0347(8) Uani 1 1 d . . .
H24A H 0.6058 0.7629 0.2749 0.042 Uiso 1 1 calc R . .
C25 C 0.53702(16) 0.78344(16) 0.1480(3) 0.0322(7) Uani 1 1 d . . .
H25A H 0.5591 0.8179 0.1199 0.039 Uiso 1 1 calc R . .
C26 C 0.47701(16) 0.76510(15) 0.0975(2) 0.0276(7) Uani 1 1 d . . .
C27 C 0.34553(14) 0.56365(14) -0.3655(2) 0.0202(6) Uani 1 1 d . . .
C28 C 0.33516(14) 0.59970(15) -0.4598(2) 0.0240(6) Uani 1 1 d . . .
C29 C 0.36226(16) 0.58584(18) -0.5499(2) 0.0317(7) Uani 1 1 d . . .
H29A H 0.3533 0.6116 -0.6133 0.038 Uiso 1 1 calc R . .
C30 C 0.40298(16) 0.53302(18) -0.5449(2) 0.0331(7) Uani 1 1 d . . .
H30A H 0.4223 0.5225 -0.6059 0.040 Uiso 1 1 calc R . .
C31 C 0.41598(16) 0.49540(17) -0.4527(3) 0.0315(7) Uani 1 1 d . . .
H31A H 0.4439 0.4592 -0.4495 0.038 Uiso 1 1 calc R . .
C32 C 0.38734(15) 0.51184(15) -0.3659(2) 0.0258(6) Uani 1 1 d . . .
C33 C 0.03581(14) 0.53815(16) -0.2506(2) 0.0248(6) Uani 1 1 d . . .
C34 C -0.01405(17) 0.57859(16) -0.2942(3) 0.0323(7) Uani 1 1 d . . .
C35 C -0.07032(17) 0.55796(17) -0.3559(3) 0.0344(8) Uani 1 1 d . . .
H35A H -0.1023 0.5883 -0.3850 0.041 Uiso 1 1 calc R . .
C36 C -0.07925(15) 0.49360(17) -0.3743(2) 0.0307(7) Uani 1 1 d . . .
H36A H -0.1182 0.4788 -0.4156 0.037 Uiso 1 1 calc R . .
C37 C -0.03259(16) 0.44921(18) -0.3338(3) 0.0341(7) Uani 1 1 d . . .
H37A H -0.0386 0.4041 -0.3470 0.041 Uiso 1 1 calc R . .
C38 C 0.02329(15) 0.47276(16) -0.2735(3) 0.0307(7) Uani 1 1 d . . .
C39 C 0.13794(17) 0.68036(15) 0.2570(2) 0.0297(7) Uani 1 1 d . . .
C40 C 0.16337(15) 0.65138(15) 0.3541(2) 0.0265(6) Uani 1 1 d . . .
C41 C 0.14388(19) 0.66537(17) 0.4510(3) 0.0382(8) Uani 1 1 d . . .
H41A H 0.1635 0.6448 0.5158 0.046 Uiso 1 1 calc R . .
C42 C 0.0957(2) 0.70952(18) 0.4523(3) 0.0510(11) Uani 1 1 d . . .
H42A H 0.0821 0.7201 0.5188 0.061 Uiso 1 1 calc R . .
C43 C 0.0671(3) 0.7384(2) 0.3589(4) 0.0770(19) Uani 1 1 d . . .
H43A H 0.0329 0.7682 0.3591 0.092 Uiso 1 1 calc R . .
C44 C 0.0890(3) 0.7233(2) 0.2639(3) 0.0664(16) Uani 1 1 d . . .
C45 C 0.41096(16) 0.44123(16) -0.0110(3) 0.0315(7) Uani 1 1 d . . .
H45A H 0.4572 0.4415 0.0191 0.038 Uiso 1 1 calc R . .
H45B H 0.4024 0.4789 -0.0602 0.038 Uiso 1 1 calc R . .
C46 C 0.39572(16) 0.37964(17) -0.0766(3) 0.0351(8) Uani 1 1 d . . .
H46A H 0.4264 0.3756 -0.1278 0.042 Uiso 1 1 calc R . .
H46B H 0.4024 0.3421 -0.0268 0.042 Uiso 1 1 calc R . .
C47 C 0.32864(16) 0.37620(16) -0.1396(3) 0.0308(7) Uani 1 1 d . . .
H47A H 0.3195 0.4166 -0.1817 0.037 Uiso 1 1 calc R . .
H47B H 0.3261 0.3398 -0.1915 0.037 Uiso 1 1 calc R . .
C48 C 0.21510(16) 0.35841(17) -0.1377(3) 0.0337(7) Uani 1 1 d . . .
H48A H 0.2179 0.3242 -0.1921 0.040 Uiso 1 1 calc R . .
H48B H 0.2024 0.3992 -0.1770 0.040 Uiso 1 1 calc R . .
C49 C 0.16429(17) 0.34004(19) -0.0719(3) 0.0422(9) Uani 1 1 d . . .
H49A H 0.1796 0.3023 -0.0263 0.051 Uiso 1 1 calc R . .
H49B H 0.1255 0.3263 -0.1220 0.051 Uiso 1 1 calc R . .
C50 C 0.14581(17) 0.39344(19) 0.0007(3) 0.0409(9) Uani 1 1 d . . .
H50A H 0.1309 0.4314 -0.0448 0.049 Uiso 1 1 calc R . .
H50B H 0.1094 0.3781 0.0344 0.049 Uiso 1 1 calc R . .
C51 C 0.39320(17) 0.51155(16) 0.1334(3) 0.0358(8) Uani 1 1 d . . .
H51A H 0.4396 0.5119 0.1577 0.054 Uiso 1 1 calc R . .
H51B H 0.3713 0.5167 0.1959 0.054 Uiso 1 1 calc R . .
H51C H 0.3813 0.5473 0.0826 0.054 Uiso 1 1 calc R . .
C52 C 0.38990(18) 0.39695(17) 0.1596(3) 0.0417(9) Uani 1 1 d . . .
H52A H 0.4359 0.3975 0.1873 0.063 Uiso 1 1 calc R . .
H52B H 0.3781 0.3550 0.1253 0.063 Uiso 1 1 calc R . .
H52C H 0.3661 0.4036 0.2195 0.063 Uiso 1 1 calc R . .
C53 C 0.1717(2) 0.4688(2) 0.1457(3) 0.0481(10) Uani 1 1 d . . .
H53A H 0.1340 0.4538 0.1746 0.072 Uiso 1 1 calc R . .
H53B H 0.1595 0.5048 0.0955 0.072 Uiso 1 1 calc R . .
H53C H 0.2044 0.4835 0.2053 0.072 Uiso 1 1 calc R . .
C54 C 0.2168(2) 0.3618(2) 0.1661(3) 0.0466(10) Uani 1 1 d . . .
H54A H 0.1794 0.3470 0.1960 0.070 Uiso 1 1 calc R . .
H54B H 0.2495 0.3778 0.2247 0.070 Uiso 1 1 calc R . .
H54C H 0.2343 0.3257 0.1294 0.070 Uiso 1 1 calc R . .
C99 C 0.24676(19) 0.13983(19) 0.0086(3) 0.0424(9) Uani 1 1 d . . .
S99 S 0.31025(4) 0.19165(4) -0.02330(7) 0.03383(19) Uani 1 1 d . . .
F99 F 0.19100(14) 0.17102(16) -0.0089(4) 0.0988(12) Uani 1 1 d . . .
F98 F 0.25891(19) 0.11759(14) 0.1070(2) 0.0874(11) Uani 1 1 d . . .
F97 F 0.23761(13) 0.08852(12) -0.05637(19) 0.0601(7) Uani 1 1 d . . .
O99 O 0.36541(15) 0.14970(14) 0.0012(3) 0.0676(10) Uani 1 1 d . . .
O98 O 0.29098(18) 0.21068(14) -0.1305(2) 0.0636(9) Uani 1 1 d . . .
O97 O 0.31154(13) 0.24404(12) 0.0533(2) 0.0455(7) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cu Cu 0.3201 1.2651 '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
O1 Cu1 N6 145.35(10) . . ?
O1 Cu1 N5 95.86(10) . . ?
N6 Cu1 N5 96.58(10) . . ?
O1 Cu1 N7 97.89(10) . . ?
N6 Cu1 N7 95.10(11) . . ?
N5 Cu1 N7 136.34(11) . . ?
O1 Fe1 N1 102.67(10) . . ?
O1 Fe1 N3 105.91(10) . . ?
N1 Fe1 N3 151.41(10) . . ?
O1 Fe1 N2 105.62(10) . . ?
N1 Fe1 N2 86.84(9) . . ?
N3 Fe1 N2 86.09(9) . . ?
O1 Fe1 N4 101.95(10) . . ?
N1 Fe1 N4 86.68(10) . . ?
N3 Fe1 N4 86.91(9) . . ?
N2 Fe1 N4 152.43(10) . . ?
Fe1 O1 Cu1 149.53(12) . . ?
C1 N1 C4 106.5(2) . . ?
C1 N1 Fe1 125.2(2) . . ?
C4 N1 Fe1 125.84(19) . . ?
C9 N2 C6 105.7(2) . . ?
C9 N2 Fe1 126.48(19) . . ?
C6 N2 Fe1 125.73(18) . . ?
C14 N3 C11 106.0(2) . . ?
C14 N3 Fe1 125.71(18) . . ?
C11 N3 Fe1 126.37(19) . . ?
C16 N4 C19 106.0(3) . . ?
C16 N4 Fe1 125.32(19) . . ?
C19 N4 Fe1 124.6(2) . . ?
C52 N5 C51 107.9(3) . . ?
C52 N5 C45 110.4(3) . . ?
C51 N5 C45 108.1(3) . . ?
C52 N5 Cu1 106.9(2) . . ?
C51 N5 Cu1 112.0(2) . . ?
C45 N5 Cu1 111.52(19) . . ?
C47 N6 C48 110.5(3) . . ?
C47 N6 Cu1 109.9(2) . . ?
C48 N6 Cu1 109.2(2) . . ?
C47 N6 H6N 107(3) . . ?
C48 N6 H6N 105(3) . . ?
Cu1 N6 H6N 115(3) . . ?
C50 N7 C54 111.1(3) . . ?
C50 N7 C53 107.1(3) . . ?
C54 N7 C53 108.1(3) . . ?
C50 N7 Cu1 111.3(2) . . ?
C54 N7 Cu1 108.6(2) . . ?
C53 N7 Cu1 110.6(2) . . ?
N1 C1 C20 125.7(3) . . ?
N1 C1 C2 109.3(3) . . ?
C20 C1 C2 125.0(3) . . ?
C3 C2 C1 107.4(3) . . ?
C3 C2 H2A 126.3 . . ?
C1 C2 H2A 126.3 . . ?
C2 C3 C4 107.6(3) . . ?
C2 C3 H3A 126.2 . . ?
C4 C3 H3A 126.2 . . ?
N1 C4 C5 125.8(3) . . ?
N1 C4 C3 109.1(3) . . ?
C5 C4 C3 125.1(3) . . ?
C4 C5 C6 125.6(3) . . ?
C4 C5 C21 118.0(3) . . ?
C6 C5 C21 116.4(3) . . ?
N2 C6 C5 124.7(3) . . ?
N2 C6 C7 110.0(2) . . ?
C5 C6 C7 125.3(3) . . ?
C8 C7 C6 107.3(3) . . ?
C8 C7 H7A 126.3 . . ?
C6 C7 H7A 126.3 . . ?
C7 C8 C9 106.9(3) . . ?
C7 C8 H8A 126.6 . . ?
C9 C8 H8A 126.6 . . ?
N2 C9 C10 125.1(3) . . ?
N2 C9 C8 110.1(2) . . ?
C10 C9 C8 124.8(3) . . ?
C9 C10 C11 125.4(3) . . ?
C9 C10 C27 117.4(2) . . ?
C11 C10 C27 117.1(2) . . ?
N3 C11 C10 125.2(3) . . ?
N3 C11 C12 109.9(2) . . ?
C10 C11 C12 125.0(2) . . ?
C13 C12 C11 107.2(3) . . ?
C13 C12 H12A 126.4 . . ?
C11 C12 H12A 126.4 . . ?
C12 C13 C14 107.2(3) . . ?
C12 C13 H13A 126.4 . . ?
C14 C13 H13A 126.4 . . ?
N3 C14 C15 125.7(3) . . ?
N3 C14 C13 109.7(2) . . ?
C15 C14 C13 124.5(3) . . ?
C16 C15 C14 125.7(3) . . ?
C16 C15 C33 117.6(3) . . ?
C14 C15 C33 116.7(3) . . ?
N4 C16 C15 124.9(3) . . ?
N4 C16 C17 109.7(3) . . ?
C15 C16 C17 125.4(3) . . ?
C18 C17 C16 107.3(3) . . ?
C18 C17 H17A 126.4 . . ?
C16 C17 H17A 126.4 . . ?
C17 C18 C19 107.4(3) . . ?
C17 C18 H18A 126.3 . . ?
C19 C18 H18A 126.3 . . ?
N4 C19 C20 124.3(3) . . ?
N4 C19 C18 109.6(3) . . ?
C20 C19 C18 126.1(3) . . ?
C19 C20 C1 125.8(3) . . ?
C19 C20 C39 118.6(3) . . ?
C1 C20 C39 115.6(3) . . ?
C26 C21 C22 114.6(3) . . ?
C26 C21 C5 124.0(3) . . ?
C22 C21 C5 121.3(3) . . ?
F1 C22 C23 118.6(3) . . ?
F1 C22 C21 117.4(3) . . ?
C23 C22 C21 123.9(3) . . ?
C22 C23 C24 118.2(3) . . ?
C22 C23 H23A 120.9 . . ?
C24 C23 H23A 120.9 . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C24 C25 C26 118.7(3) . . ?
C24 C25 H25A 120.6 . . ?
C26 C25 H25A 120.6 . . ?
F2 C26 C25 118.4(3) . . ?
F2 C26 C21 117.7(3) . . ?
C25 C26 C21 123.8(3) . . ?
C28 C27 C32 115.0(3) . . ?
C28 C27 C10 121.9(3) . . ?
C32 C27 C10 123.1(3) . . ?
F3 C28 C29 118.8(3) . . ?
F3 C28 C27 117.2(3) . . ?
C29 C28 C27 124.0(3) . . ?
C28 C29 C30 117.8(3) . . ?
C28 C29 H29A 121.1 . . ?
C30 C29 H29A 121.1 . . ?
C31 C30 C29 121.2(3) . . ?
C31 C30 H30A 119.4 . . ?
C29 C30 H30A 119.4 . . ?
C32 C31 C30 118.1(3) . . ?
C32 C31 H31A 121.0 . . ?
C30 C31 H31A 121.0 . . ?
F4 C32 C31 118.2(3) . . ?
F4 C32 C27 117.8(3) . . ?
C31 C32 C27 123.9(3) . . ?
C34 C33 C38 113.2(3) . . ?
C34 C33 C15 123.3(3) . . ?
C38 C33 C15 123.5(3) . . ?
F5 C34 C35 118.3(3) . . ?
F5 C34 C33 117.1(3) . . ?
C35 C34 C33 124.6(3) . . ?
C36 C35 C34 118.8(3) . . ?
C36 C35 H35A 120.6 . . ?
C34 C35 H35A 120.6 . . ?
C35 C36 C37 121.1(3) . . ?
C35 C36 H36A 119.5 . . ?
C37 C36 H36A 119.5 . . ?
C36 C37 C38 117.6(3) . . ?
C36 C37 H37A 121.2 . . ?
C38 C37 H37A 121.2 . . ?
F6 C38 C37 117.6(3) . . ?
F6 C38 C33 117.8(3) . . ?
C37 C38 C33 124.6(3) . . ?
C44 C39 C40 114.2(3) . . ?
C44 C39 C20 124.9(3) . . ?
C40 C39 C20 120.8(3) . . ?
F7 C40 C41 118.7(3) . . ?
F7 C40 C39 117.6(3) . . ?
C41 C40 C39 123.8(3) . . ?
C42 C41 C40 118.8(3) . . ?
C42 C41 H41A 120.6 . . ?
C40 C41 H41A 120.6 . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42A 119.8 . . ?
C41 C42 H42A 119.8 . . ?
C42 C43 C44 118.4(4) . . ?
C42 C43 H43A 120.8 . . ?
C44 C43 H43A 120.8 . . ?
F8 C44 C39 117.6(3) . . ?
F8 C44 C43 118.2(4) . . ?
C39 C44 C43 124.2(4) . . ?
N5 C45 C46 114.5(3) . . ?
N5 C45 H45A 108.6 . . ?
C46 C45 H45A 108.6 . . ?
N5 C45 H45B 108.6 . . ?
C46 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
C47 C46 C45 114.9(3) . . ?
C47 C46 H46A 108.6 . . ?
C45 C46 H46A 108.6 . . ?
C47 C46 H46B 108.6 . . ?
C45 C46 H46B 108.6 . . ?
H46A C46 H46B 107.5 . . ?
N6 C47 C46 113.3(3) . . ?
N6 C47 H47A 108.9 . . ?
C46 C47 H47A 108.9 . . ?
N6 C47 H47B 108.9 . . ?
C46 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
N6 C48 C49 112.7(3) . . ?
N6 C48 H48A 109.0 . . ?
C49 C48 H48A 109.0 . . ?
N6 C48 H48B 109.0 . . ?
C49 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C48 C49 C50 114.9(3) . . ?
C48 C49 H49A 108.5 . . ?
C50 C49 H49A 108.5 . . ?
C48 C49 H49B 108.5 . . ?
C50 C49 H49B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
N7 C50 C49 115.0(3) . . ?
N7 C50 H50A 108.5 . . ?
C49 C50 H50A 108.5 . . ?
N7 C50 H50B 108.5 . . ?
C49 C50 H50B 108.5 . . ?
H50A C50 H50B 107.5 . . ?
N5 C51 H51A 109.5 . . ?
N5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N5 C52 H52A 109.5 . . ?
N5 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N5 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N7 C53 H53A 109.5 . . ?
N7 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N7 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N7 C54 H54A 109.5 . . ?
N7 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N7 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
F98 C99 F97 106.6(3) . . ?
F98 C99 F99 111.0(4) . . ?
F97 C99 F99 104.4(3) . . ?
F98 C99 S99 112.2(3) . . ?
F97 C99 S99 111.9(3) . . ?
F99 C99 S99 110.4(3) . . ?
O98 S99 O97 113.58(17) . . ?
O98 S99 O99 118.1(2) . . ?
O97 S99 O99 112.39(19) . . ?
O98 S99 C99 105.55(19) . . ?
O97 S99 C99 103.25(18) . . ?
O99 S99 C99 101.68(18) . . ?
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
Cu1 O1 1.816(2) . ?
Cu1 N6 2.000(3) . ?
Cu1 N5 2.060(3) . ?
Cu1 N7 2.060(3) . ?
Fe1 O1 1.747(2) . ?
Fe1 N1 2.078(2) . ?
Fe1 N3 2.087(2) . ?
Fe1 N2 2.097(2) . ?
Fe1 N4 2.097(2) . ?
F1 C22 1.355(4) . ?
F2 C26 1.352(4) . ?
F3 C28 1.349(4) . ?
F4 C32 1.359(3) . ?
F5 C34 1.344(4) . ?
F6 C38 1.355(4) . ?
F7 C40 1.348(4) . ?
F8 C44 1.347(5) . ?
N1 C1 1.376(4) . ?
N1 C4 1.376(4) . ?
N2 C9 1.375(3) . ?
N2 C6 1.377(4) . ?
N3 C14 1.371(4) . ?
N3 C11 1.379(3) . ?
N4 C16 1.377(4) . ?
N4 C19 1.379(4) . ?
N5 C52 1.479(4) . ?
N5 C51 1.479(4) . ?
N5 C45 1.484(4) . ?
N6 C47 1.479(4) . ?
N6 C48 1.488(4) . ?
N6 H6N 0.80(4) . ?
N7 C50 1.480(5) . ?
N7 C54 1.482(4) . ?
N7 C53 1.487(5) . ?
C1 C20 1.397(5) . ?
C1 C2 1.445(4) . ?
C2 C3 1.337(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.445(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.387(4) . ?
C5 C6 1.405(4) . ?
C5 C21 1.498(4) . ?
C6 C7 1.438(4) . ?
C7 C8 1.346(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.444(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.391(4) . ?
C10 C11 1.399(4) . ?
C10 C27 1.502(4) . ?
C11 C12 1.436(4) . ?
C12 C13 1.345(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.444(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.398(4) . ?
C15 C16 1.394(4) . ?
C15 C33 1.499(4) . ?
C16 C17 1.442(4) . ?
C17 C18 1.342(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.441(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.393(5) . ?
C20 C39 1.496(4) . ?
C21 C26 1.380(4) . ?
C21 C22 1.401(4) . ?
C22 C23 1.367(5) . ?
C23 C24 1.389(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.372(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.377(5) . ?
C25 H25A 0.9500 . ?
C27 C28 1.384(4) . ?
C27 C32 1.389(4) . ?
C28 C29 1.379(4) . ?
C29 C30 1.385(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.382(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.373(4) . ?
C31 H31A 0.9500 . ?
C33 C34 1.387(4) . ?
C33 C38 1.397(5) . ?
C34 C35 1.377(5) . ?
C35 C36 1.357(5) . ?
C35 H35A 0.9500 . ?
C36 C37 1.382(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.384(5) . ?
C37 H37A 0.9500 . ?
C39 C44 1.378(5) . ?
C39 C40 1.384(4) . ?
C40 C41 1.376(4) . ?
C41 C42 1.371(6) . ?
C41 H41A 0.9500 . ?
C42 C43 1.364(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.382(5) . ?
C43 H43A 0.9500 . ?
C45 C46 1.519(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.510(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.508(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.521(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C99 F98 1.302(5) . ?
C99 F97 1.331(5) . ?
C99 F99 1.331(5) . ?
C99 S99 1.814(4) . ?
S99 O98 1.395(3) . ?
S99 O97 1.444(3) . ?
S99 O99 1.446(3) . ?
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
N6 H6N O97 0.80(4) 2.20(4) 2.998(4) 177(4) .
N6 H6N S99 0.80(4) 2.97(4) 3.714(3) 155(4) .
C23 H23A O99 0.95 2.48 3.370(5) 156.5 2_655
C24 H24A O97 0.95 2.57 3.382(4) 143.4 2_655
C25 H25A O99 0.95 2.47 3.308(5) 146.9 3_665
C42 H42A F8 0.95 2.14 3.083(4) 174.6 4_576
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
N1 Fe1 O1 Cu1 -166.8(3) . . . . ?
N3 Fe1 O1 Cu1 13.8(3) . . . . ?
N2 Fe1 O1 Cu1 -76.6(3) . . . . ?
N4 Fe1 O1 Cu1 103.9(3) . . . . ?
N6 Cu1 O1 Fe1 -2.2(4) . . . . ?
N5 Cu1 O1 Fe1 108.3(3) . . . . ?
N7 Cu1 O1 Fe1 -113.2(3) . . . . ?
O1 Fe1 N1 C1 -77.0(2) . . . . ?
N3 Fe1 N1 C1 101.8(3) . . . . ?
N2 Fe1 N1 C1 177.7(2) . . . . ?
N4 Fe1 N1 C1 24.5(2) . . . . ?
O1 Fe1 N1 C4 82.8(2) . . . . ?
N3 Fe1 N1 C4 -98.4(3) . . . . ?
N2 Fe1 N1 C4 -22.5(2) . . . . ?
N4 Fe1 N1 C4 -175.7(2) . . . . ?
O1 Fe1 N2 C9 82.4(2) . . . . ?
N1 Fe1 N2 C9 -175.3(2) . . . . ?
N3 Fe1 N2 C9 -23.0(2) . . . . ?
N4 Fe1 N2 C9 -98.7(3) . . . . ?
O1 Fe1 N2 C6 -78.8(2) . . . . ?
N1 Fe1 N2 C6 23.5(2) . . . . ?
N3 Fe1 N2 C6 175.8(2) . . . . ?
N4 Fe1 N2 C6 100.2(3) . . . . ?
O1 Fe1 N3 C14 79.6(2) . . . . ?
N1 Fe1 N3 C14 -99.2(3) . . . . ?
N2 Fe1 N3 C14 -175.3(2) . . . . ?
N4 Fe1 N3 C14 -21.9(2) . . . . ?
O1 Fe1 N3 C11 -82.3(2) . . . . ?
N1 Fe1 N3 C11 98.9(3) . . . . ?
N2 Fe1 N3 C11 22.8(2) . . . . ?
N4 Fe1 N3 C11 176.1(2) . . . . ?
O1 Fe1 N4 C16 -81.0(2) . . . . ?
N1 Fe1 N4 C16 176.7(2) . . . . ?
N3 Fe1 N4 C16 24.6(2) . . . . ?
N2 Fe1 N4 C16 100.1(3) . . . . ?
O1 Fe1 N4 C19 73.2(3) . . . . ?
N1 Fe1 N4 C19 -29.1(3) . . . . ?
N3 Fe1 N4 C19 178.8(3) . . . . ?
N2 Fe1 N4 C19 -105.7(3) . . . . ?
O1 Cu1 N5 C52 136.6(2) . . . . ?
N6 Cu1 N5 C52 -75.8(2) . . . . ?
N7 Cu1 N5 C52 28.7(3) . . . . ?
O1 Cu1 N5 C51 18.6(2) . . . . ?
N6 Cu1 N5 C51 166.2(2) . . . . ?
N7 Cu1 N5 C51 -89.3(3) . . . . ?
O1 Cu1 N5 C45 -102.6(2) . . . . ?
N6 Cu1 N5 C45 45.0(2) . . . . ?
N7 Cu1 N5 C45 149.5(2) . . . . ?
O1 Cu1 N6 C47 61.8(3) . . . . ?
N5 Cu1 N6 C47 -48.6(2) . . . . ?
N7 Cu1 N6 C47 173.6(2) . . . . ?
O1 Cu1 N6 C48 -59.5(3) . . . . ?
N5 Cu1 N6 C48 -169.9(2) . . . . ?
N7 Cu1 N6 C48 52.3(2) . . . . ?
O1 Cu1 N7 C50 99.9(2) . . . . ?
N6 Cu1 N7 C50 -47.9(2) . . . . ?
N5 Cu1 N7 C50 -153.0(2) . . . . ?
O1 Cu1 N7 C54 -137.5(3) . . . . ?
N6 Cu1 N7 C54 74.7(3) . . . . ?
N5 Cu1 N7 C54 -30.4(3) . . . . ?
O1 Cu1 N7 C53 -19.0(3) . . . . ?
N6 Cu1 N7 C53 -166.8(2) . . . . ?
N5 Cu1 N7 C53 88.1(3) . . . . ?
C4 N1 C1 C20 -176.0(3) . . . . ?
Fe1 N1 C1 C20 -12.9(4) . . . . ?
C4 N1 C1 C2 2.9(3) . . . . ?
Fe1 N1 C1 C2 165.9(2) . . . . ?
N1 C1 C2 C3 -2.1(4) . . . . ?
C20 C1 C2 C3 176.8(3) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C1 N1 C4 C5 176.9(3) . . . . ?
Fe1 N1 C4 C5 14.0(4) . . . . ?
C1 N1 C4 C3 -2.6(3) . . . . ?
Fe1 N1 C4 C3 -165.5(2) . . . . ?
C2 C3 C4 N1 1.4(4) . . . . ?
C2 C3 C4 C5 -178.1(3) . . . . ?
N1 C4 C5 C6 4.3(5) . . . . ?
C3 C4 C5 C6 -176.4(3) . . . . ?
N1 C4 C5 C21 -173.6(3) . . . . ?
C3 C4 C5 C21 5.8(4) . . . . ?
C9 N2 C6 C5 179.7(3) . . . . ?
Fe1 N2 C6 C5 -16.0(4) . . . . ?
C9 N2 C6 C7 -0.4(3) . . . . ?
Fe1 N2 C6 C7 164.00(18) . . . . ?
C4 C5 C6 N2 -3.1(5) . . . . ?
C21 C5 C6 N2 174.8(3) . . . . ?
C4 C5 C6 C7 176.9(3) . . . . ?
C21 C5 C6 C7 -5.2(4) . . . . ?
N2 C6 C7 C8 0.7(3) . . . . ?
C5 C6 C7 C8 -179.4(3) . . . . ?
C6 C7 C8 C9 -0.7(3) . . . . ?
C6 N2 C9 C10 -179.2(3) . . . . ?
Fe1 N2 C9 C10 16.6(4) . . . . ?
C6 N2 C9 C8 0.0(3) . . . . ?
Fe1 N2 C9 C8 -164.25(18) . . . . ?
C7 C8 C9 N2 0.5(3) . . . . ?
C7 C8 C9 C10 179.6(3) . . . . ?
N2 C9 C10 C11 0.3(5) . . . . ?
C8 C9 C10 C11 -178.7(3) . . . . ?
N2 C9 C10 C27 177.2(3) . . . . ?
C8 C9 C10 C27 -1.8(4) . . . . ?
C14 N3 C11 C10 178.8(3) . . . . ?
Fe1 N3 C11 C10 -16.4(4) . . . . ?
C14 N3 C11 C12 -0.4(3) . . . . ?
Fe1 N3 C11 C12 164.4(2) . . . . ?
C9 C10 C11 N3 -0.5(5) . . . . ?
C27 C10 C11 N3 -177.3(3) . . . . ?
C9 C10 C11 C12 178.6(3) . . . . ?
C27 C10 C11 C12 1.7(4) . . . . ?
N3 C11 C12 C13 0.7(3) . . . . ?
C10 C11 C12 C13 -178.5(3) . . . . ?
C11 C12 C13 C14 -0.6(4) . . . . ?
C11 N3 C14 C15 -179.8(3) . . . . ?
Fe1 N3 C14 C15 15.3(4) . . . . ?
C11 N3 C14 C13 0.0(3) . . . . ?
Fe1 N3 C14 C13 -164.9(2) . . . . ?
C12 C13 C14 N3 0.4(4) . . . . ?
C12 C13 C14 C15 -179.8(3) . . . . ?
N3 C14 C15 C16 -1.2(5) . . . . ?
C13 C14 C15 C16 179.0(3) . . . . ?
N3 C14 C15 C33 177.6(3) . . . . ?
C13 C14 C15 C33 -2.1(4) . . . . ?
C19 N4 C16 C15 -179.0(3) . . . . ?
Fe1 N4 C16 C15 -20.9(4) . . . . ?
C19 N4 C16 C17 0.6(3) . . . . ?
Fe1 N4 C16 C17 158.7(2) . . . . ?
C14 C15 C16 N4 4.3(5) . . . . ?
C33 C15 C16 N4 -174.6(3) . . . . ?
C14 C15 C16 C17 -175.2(3) . . . . ?
C33 C15 C16 C17 5.9(5) . . . . ?
N4 C16 C17 C18 -1.2(4) . . . . ?
C15 C16 C17 C18 178.4(3) . . . . ?
C16 C17 C18 C19 1.2(4) . . . . ?
C16 N4 C19 C20 -179.2(3) . . . . ?
Fe1 N4 C19 C20 22.4(4) . . . . ?
C16 N4 C19 C18 0.2(3) . . . . ?
Fe1 N4 C19 C18 -158.1(2) . . . . ?
C17 C18 C19 N4 -0.9(4) . . . . ?
C17 C18 C19 C20 178.5(3) . . . . ?
N4 C19 C20 C1 0.9(5) . . . . ?
C18 C19 C20 C1 -178.5(3) . . . . ?
N4 C19 C20 C39 -176.6(3) . . . . ?
C18 C19 C20 C39 4.0(5) . . . . ?
N1 C1 C20 C19 -6.1(5) . . . . ?
C2 C1 C20 C19 175.2(3) . . . . ?
N1 C1 C20 C39 171.4(3) . . . . ?
C2 C1 C20 C39 -7.2(4) . . . . ?
C4 C5 C21 C26 -115.5(3) . . . . ?
C6 C5 C21 C26 66.5(4) . . . . ?
C4 C5 C21 C22 66.8(4) . . . . ?
C6 C5 C21 C22 -111.2(3) . . . . ?
C26 C21 C22 F1 -179.2(3) . . . . ?
C5 C21 C22 F1 -1.3(4) . . . . ?
C26 C21 C22 C23 -2.0(4) . . . . ?
C5 C21 C22 C23 175.8(3) . . . . ?
F1 C22 C23 C24 176.9(3) . . . . ?
C21 C22 C23 C24 -0.2(5) . . . . ?
C22 C23 C24 C25 1.5(5) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C24 C25 C26 F2 -179.1(3) . . . . ?
C24 C25 C26 C21 -2.0(5) . . . . ?
C22 C21 C26 F2 -179.7(3) . . . . ?
C5 C21 C26 F2 2.5(4) . . . . ?
C22 C21 C26 C25 3.1(4) . . . . ?
C5 C21 C26 C25 -174.6(3) . . . . ?
C9 C10 C27 C28 -102.3(3) . . . . ?
C11 C10 C27 C28 74.8(4) . . . . ?
C9 C10 C27 C32 77.0(4) . . . . ?
C11 C10 C27 C32 -105.8(3) . . . . ?
C32 C27 C28 F3 -177.7(2) . . . . ?
C10 C27 C28 F3 1.7(4) . . . . ?
C32 C27 C28 C29 1.4(4) . . . . ?
C10 C27 C28 C29 -179.2(3) . . . . ?
F3 C28 C29 C30 178.2(3) . . . . ?
C27 C28 C29 C30 -0.8(5) . . . . ?
C28 C29 C30 C31 0.1(5) . . . . ?
C29 C30 C31 C32 0.0(5) . . . . ?
C30 C31 C32 F4 -179.2(3) . . . . ?
C30 C31 C32 C27 0.7(5) . . . . ?
C28 C27 C32 F4 178.6(3) . . . . ?
C10 C27 C32 F4 -0.8(4) . . . . ?
C28 C27 C32 C31 -1.4(4) . . . . ?
C10 C27 C32 C31 179.3(3) . . . . ?
C16 C15 C33 C34 70.7(4) . . . . ?
C14 C15 C33 C34 -108.3(4) . . . . ?
C16 C15 C33 C38 -112.0(3) . . . . ?
C14 C15 C33 C38 69.0(4) . . . . ?
C38 C33 C34 F5 178.7(3) . . . . ?
C15 C33 C34 F5 -3.7(5) . . . . ?
C38 C33 C34 C35 -1.1(5) . . . . ?
C15 C33 C34 C35 176.4(3) . . . . ?
F5 C34 C35 C36 -178.3(3) . . . . ?
C33 C34 C35 C36 1.5(5) . . . . ?
C34 C35 C36 C37 -1.1(5) . . . . ?
C35 C36 C37 C38 0.4(5) . . . . ?
C36 C37 C38 F6 -179.7(3) . . . . ?
C36 C37 C38 C33 0.0(5) . . . . ?
C34 C33 C38 F6 -179.9(3) . . . . ?
C15 C33 C38 F6 2.5(5) . . . . ?
C34 C33 C38 C37 0.3(5) . . . . ?
C15 C33 C38 C37 -177.2(3) . . . . ?
C19 C20 C39 C44 -68.5(5) . . . . ?
C1 C20 C39 C44 113.8(5) . . . . ?
C19 C20 C39 C40 115.2(4) . . . . ?
C1 C20 C39 C40 -62.6(4) . . . . ?
C44 C39 C40 F7 176.5(4) . . . . ?
C20 C39 C40 F7 -6.7(5) . . . . ?
C44 C39 C40 C41 -2.4(5) . . . . ?
C20 C39 C40 C41 174.3(3) . . . . ?
F7 C40 C41 C42 -177.7(3) . . . . ?
C39 C40 C41 C42 1.3(5) . . . . ?
C40 C41 C42 C43 0.8(6) . . . . ?
C41 C42 C43 C44 -1.6(8) . . . . ?
C40 C39 C44 F8 -176.5(5) . . . . ?
C20 C39 C44 F8 7.0(8) . . . . ?
C40 C39 C44 C43 1.6(8) . . . . ?
C20 C39 C44 C43 -175.0(5) . . . . ?
C42 C43 C44 F8 178.4(5) . . . . ?
C42 C43 C44 C39 0.4(9) . . . . ?
C52 N5 C45 C46 63.3(4) . . . . ?
C51 N5 C45 C46 -178.9(3) . . . . ?
Cu1 N5 C45 C46 -55.4(3) . . . . ?
N5 C45 C46 C47 65.9(4) . . . . ?
C48 N6 C47 C46 -175.0(3) . . . . ?
Cu1 N6 C47 C46 64.4(3) . . . . ?
C45 C46 C47 N6 -71.0(4) . . . . ?
C47 N6 C48 C49 172.2(3) . . . . ?
Cu1 N6 C48 C49 -66.9(3) . . . . ?
N6 C48 C49 C50 69.6(4) . . . . ?
C54 N7 C50 C49 -65.0(4) . . . . ?
C53 N7 C50 C49 177.2(3) . . . . ?
Cu1 N7 C50 C49 56.2(3) . . . . ?
C48 C49 C50 N7 -64.0(4) . . . . ?
F98 C99 S99 O98 179.2(3) . . . . ?
F97 C99 S99 O98 59.4(3) . . . . ?
F99 C99 S99 O98 -56.4(4) . . . . ?
F98 C99 S99 O97 -61.4(3) . . . . ?
F97 C99 S99 O97 178.8(3) . . . . ?
F99 C99 S99 O97 63.0(3) . . . . ?
F98 C99 S99 O99 55.3(4) . . . . ?
F97 C99 S99 O99 -64.5(3) . . . . ?
F99 C99 S99 O99 179.7(3) . . . . ?
