#------------------------------------------------------------------------------
#$Date: 2023-10-03 01:53:09 +0300 (Tue, 03 Oct 2023) $
#$Revision: 286630 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/40/7714093.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_7714093
loop_
_publ_author_name
'Kulmaczewski, Rafal'
'Halcrow, Malcolm'
_publ_section_title
;
 Iron(II) Complexes of 2,6-Bis(imidazo[1,2‑a]pyridin-2-yl)pyridine
 and Related Ligands with Annelated Distal Heterocyclic Donors
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02747C
_journal_year                    2023
_chemical_formula_moiety
'C46 H30 Fe N6, 2(B F4), 1.39(C2 H3 N), 0.125(C4 H10 O), 0.25(H2 O)'
_chemical_formula_sum            'C49.28 H35.93 B2 F8 Fe N7.39 O0.38'
_chemical_formula_weight         967.16
_chemical_name_systematic
'Bis[2,6-bis(quinolin-2-yl)pyridine]iron(II) ditetrafluoroborateacetonitrile diethyl ether hydrate solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-08-11
_audit_creation_method
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_audit_update_record
;
2023-08-15 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.963(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.9083(3)
_cell_length_b                   48.0111(9)
_cell_length_c                   20.0833(3)
_cell_measurement_reflns_used    15426
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.24
_cell_measurement_theta_min      3.29
_cell_volume                     18188.2(5)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71868
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        71.996
_diffrn_reflns_theta_max         71.996
_diffrn_reflns_theta_min         3.452
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.335
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             7910
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile/diethyl ether'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2412
_refine_ls_number_reflns         35207
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.1128
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1306P)²+54.1432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2885
_refine_ls_wR_factor_ref         0.3062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24981
_reflns_number_total             35207
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02747c2.cif
_cod_data_source_block           rk178
_cod_database_code               7714093
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B59-F60A = B59-F61A = B59-F62A = B59-F63A
 1.38489 with sigma of 0.02
 B59-F60B = B59-F61B = B59-F62B = B59-F63B
 1.38489 with sigma of 0.02
 B59-F60C = B59-F61C = B59-F62C = B59-F63C
 1.38489 with sigma of 0.02
 F60A-F61A = F60A-F62A = F60A-F63A = F61A-F62A = F61A-F63A = F62A-F63A
 2.261525 with sigma of 0.02
 F60B-F61B = F60B-F62B = F60B-F63B = F61B-F62B = F61B-F63B = F62B-F63B
 2.261525 with sigma of 0.02
 F60C-F61C = F60C-F62C = F60C-F63C = F61C-F62C = F61C-F63C = F62C-F63C
 2.261525 with sigma of 0.02
 B69A-F70 = B69A-F71A = B69A-F72A = B69A-F73A
 1.38489 with sigma of 0.02
 B69B-F70 = B69B-F71B = B69B-F72B = B69B-F73B
 1.38489 with sigma of 0.02
 F70-F71A = F70-F72A = F70-F73A = F71A-F72A = F71A-F73A = F72A-F73A
 2.261525 with sigma of 0.02
 F70-F71B = F70-F72B = F70-F73B = F71B-F72B = F71B-F73B = F72B-F73B
 2.261525 with sigma of 0.02
 B74A-F75A = B74A-F76A = B74A-F77A = B74A-F78A
 1.38489 with sigma of 0.02
 B74A-F75B = B74A-F76B = B74A-F77B = B74A-F78B
 1.38489 with sigma of 0.02
 B74C-F75C = B74C-F76C = B74C-F77C = B74C-F78C
 1.38489 with sigma of 0.02
 F75A-F76A = F75A-F77A = F75A-F78A = F76A-F77A = F76A-F78A = F77A-F78A
 2.261525 with sigma of 0.02
 F75B-F76B = F75B-F77B = F75B-F78B = F76B-F77B = F76B-F78B = F77B-F78B
 2.261525 with sigma of 0.02
 F75C-F76C = F75C-F77C = F75C-F78C = F76C-F77C = F76C-F78C = F77C-F78C
 2.261525 with sigma of 0.02
 C15E-C16E = C18E-C19E = C15F-C16F = C18F-C19F
 1.52 with sigma of 0.02
 C16E-O17E = O17E-C18E
 1.43 with sigma of 0.02
 C16E-C18E = C16F-C18F
 2.34 with sigma of 0.02
 C15E-O17E = O17E-C19E = C15F-O17F = O17F-C19F
 2.42 with sigma of 0.02
 C97A-C98A = C97B-C98B
 1.48 with sigma of 0.02
 C98A-N99A = C98B-N99B
 1.15 with sigma of 0.02
 C97A-N99A = C97B-N99B
 2.63 with sigma of 0.02
 C12E-C13E = C12F-C13F = C12G-C13G
 1.48 with sigma of 0.02
 C13E-N14E = C13F-N14F = C13G-N14G
 1.15 with sigma of 0.02
 C12E-N14E = C12F-N14F = C12G-N14G
 2.63 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: N28B(0.61) C29B(0.61) C30B(0.61) H30B(0.61) C31B(0.61) H31B(0.61)
 C32B(0.61) H32B(0.61) C33B(0.61) C34B(0.61) N35B(0.61) C36B(0.61) C37B(0.61)
 H37B(0.61) C38B(0.61) H38B(0.61) C39B(0.61) H39B(0.61) C40B(0.61) H40B(0.61)
 C41B(0.61) C42B(0.61) H42B(0.61) C43B(0.61) H43B(0.61) C44B(0.61) N45B(0.61)
 C46B(0.61) C47B(0.61) H47B(0.61) C48B(0.61) H48B(0.61) C49B(0.61) H49B(0.61)
 C50B(0.61) H50B(0.61) C51B(0.61) C52B(0.61) H52B(0.61) C53B(0.61) H53B(0.61)
 N28E(0.39) C29E(0.39) C30E(0.39) H30E(0.39) C31E(0.39) H31E(0.39) C32E(0.39)
 H32E(0.39) C33E(0.39) N35E(0.39) C34E(0.39) C43E(0.39) H43E(0.39) C42E(0.39)
 H42E(0.39) C41E(0.39) C36E(0.39) C37E(0.39) H37E(0.39) C38E(0.39) H38E(0.39)
 C39E(0.39) H39E(0.39) C40E(0.39) H40E(0.39) N45E(0.39) C44E(0.39) C53E(0.39)
 H53E(0.39) C52E(0.39) H52E(0.39) C51E(0.39) C46E(0.39) C47E(0.39) H47E(0.39)
 C48E(0.39) H48E(0.39) C49E(0.39) H49E(0.39) C50E(0.39) H50E(0.39) F60A(0.34)
 F61A(0.34) F62A(0.34) F63A(0.34) F60B(0.33) F61B(0.33) F62B(0.33) F63B(0.33)
 F60C(0.33) F61C(0.33) F62C(0.33) F63C(0.33) B69A(0.7) F71A(0.7) F72A(0.7)
 F73A(0.7) B69B(0.3) F71B(0.3) F72B(0.3) F73B(0.3) B74A(0.67) F75A(0.34)
 F76A(0.34) F77A(0.34) F78A(0.34) F76B(0.33) F75B(0.33) F77B(0.33) F78B(0.33)
 B74C(0.33) F75C(0.33) F76C(0.33) F77C(0.33) F78C(0.33) H94A(0.5) H94B(0.5)
 H94C(0.5) C95(0.5) N96(0.5) C97A(0.7) H97A(0.7) H97B(0.7) H97C(0.7) C98A(0.7)
 N99A(0.7) C97B(0.3) H97D(0.3) H97E(0.3) H97F(0.3) C98B(0.3) N99B(0.3)
 C100(0.8) H10A(0.8) H10B(0.8) H10C(0.8) C101(0.8) N102(0.8) C103(0.8)
 H10D(0.8) H10E(0.8) H10F(0.8) C104(0.8) N105(0.8) C106(0.8) H10G(0.8)
 H10H(0.8) H10I(0.8) C107(0.8) N108(0.8) C109(0.67) H10J(0.67) H10K(0.67)
 H10L(0.67) C110(0.67) N111(0.67) C12E(0.34) H12E(0.34) H12F(0.34) H12G(0.34)
 C13E(0.34) N14E(0.34) C12F(0.33) H12H(0.33) H12I(0.33) H12J(0.33) C13F(0.33)
 N14F(0.33) C12G(0.33) H12K(0.33) H12L(0.33) H12M(0.33) C13G(0.33) N14G(0.33)
 C15E(0.25) H15A(0.25) H15B(0.25) H15C(0.25) C16E(0.25) H16E(0.25) H16F(0.25)
 O17E(0.25) C18E(0.25) H18A(0.25) H18B(0.25) C19E(0.25) H19A(0.25) H19B(0.25)
 H19C(0.25) C15F(0.25) H15D(0.25) H15E(0.25) H15F(0.25) C16F(0.25) H16G(0.25)
 H16H(0.25) O17F(0.25) C18F(0.25) H18C(0.25) H18D(0.25) C19F(0.25) H19D(0.25)
 H19E(0.25) H19F(0.25) O120(0.75) O121(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C16E(H16E,H16F), C18E(H18A,H18B), C16F(H16G,H16H), C18F(H18C,H18D)
4.b Me refined with riding coordinates:
 C15E(H15A,H15B,H15C), C15F(H15D,H15E,H15F)
4.c Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C5A(H5A), C6A(H6A), C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A),
 C16A(H16A), C17A(H17A), C21A(H21A), C22A(H22A), C23A(H23A), C24A(H24A),
 C26A(H26A), C27A(H27A), C30A(H30A), C31A(H31A), C32A(H32A), C37A(H37A),
 C38A(H38A), C39A(H39A), C40A(H40A), C42A(H42A), C43A(H43A), C47A(H47A),
 C48A(H48A), C49A(H49A), C50A(H50A), C52A(H52A), C53A(H53A), C4B(H4B), C5B(H5B),
  C6B(H6B), C11B(H11B), C12B(H12B), C13B(H13B), C14B(H14B), C16B(H16B),
 C17B(H17B), C21B(H21B), C22B(H22B), C23B(H23B), C24B(H24B), C26B(H26B),
 C27B(H27B), C30B(H30B), C31B(H31B), C32B(H32B), C37B(H37B), C38B(H38B),
 C39B(H39B), C40B(H40B), C42B(H42B), C43B(H43B), C47B(H47B), C48B(H48B),
 C49B(H49B), C50B(H50B), C52B(H52B), C53B(H53B), C30E(H30E), C31E(H31E),
 C32E(H32E), C43E(H43E), C42E(H42E), C37E(H37E), C38E(H38E), C39E(H39E),
 C40E(H40E), C53E(H53E), C52E(H52E), C47E(H47E), C48E(H48E), C49E(H49E),
 C50E(H50E), C4C(H4C), C5C(H5C), C6C(H6C), C11C(H11C), C12C(H12C), C13C(H13C),
 C14C(H14C), C16C(H16C), C17C(H17C), C21C(H21C), C22C(H22C), C23C(H23C),
 C24C(H24C), C26C(H26C), C27C(H27C), C30C(H30C), C31C(H31C), C32C(H32C),
 C37C(H37C), C38C(H38C), C39C(H39C), C40C(H40C), C42C(H42C), C43C(H43C),
 C47C(H47C), C48C(H48C), C49C(H49C), C50C(H50C), C52C(H52C), C53C(H53C),
 C4D(H4D), C5D(H5D), C6D(H6D), C11D(H11D), C12D(H12D), C13D(H13D), C14D(H14D),
 C16D(H16D), C17D(H17D), C21D(H21D), C22D(H22D), C23D(H23D), C24D(H24D),
 C26D(H26D), C27D(H27D), C30D(H30D), C31D(H31D), C32D(H32D), C37D(H37D),
 C38D(H38D), C39D(H39D), C40D(H40D), C42D(H42D), C43D(H43D), C47D(H47D),
 C48D(H48D), C49D(H49D), C50D(H50D), C52D(H52D), C53D(H53D)
4.d Naphthalene refined as free rotating group:
 N35E(C34E,C43E,C42E,C41E,C36E,C37E,C38E,C39E,C40E), N45E(C44E,C53E,C52E,C51E,
 C46E,C47E,C48E,C49E,C50E)
4.e Idealised Me refined as rotating group:
 C94(H94A,H94B,H94C), C97A(H97A,H97B,H97C), C97B(H97D,H97E,H97F), C100(H10A,
 H10B,H10C), C103(H10D,H10E,H10F), C106(H10G,H10H,H10I), C109(H10J,H10K,H10L),
 C12E(H12E,H12F,H12G), C12F(H12H,H12I,H12J), C12G(H12K,H12L,H12M), C19E(H19A,
 H19B,H19C), C19F(H19D,H19E,H19F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 0.25278(5) 0.38099(2) 0.99966(4) 0.0366(2) Uani 1 1 d . . . A 1
N2A N 0.2844(3) 0.34019(12) 1.0178(3) 0.0488(13) Uani 1 1 d . . . A 1
C3A C 0.2390(4) 0.32050(16) 1.0064(4) 0.0545(17) Uani 1 1 d . . . A 1
C4A C 0.2520(5) 0.29290(17) 1.0293(5) 0.072(2) Uani 1 1 d . . . A 1
H4A H 0.218673 0.278320 1.020712 0.086 Uiso 1 1 calc R U . A 1
C5A C 0.3175(5) 0.28845(17) 1.0656(5) 0.077(3) Uani 1 1 d . . . A 1
H5A H 0.329297 0.270209 1.080952 0.093 Uiso 1 1 calc R U . A 1
C6A C 0.3646(5) 0.30970(17) 1.0794(5) 0.068(2) Uani 1 1 d . . . A 1
H6A H 0.406191 0.306768 1.107811 0.081 Uiso 1 1 calc R U . A 1
C7A C 0.3502(4) 0.33555(15) 1.0510(3) 0.0549(17) Uani 1 1 d . . . A 1
C8A C 0.1719(4) 0.32823(15) 0.9700(4) 0.0574(18) Uani 1 1 d . . . A 1
N9A N 0.1537(3) 0.35636(11) 0.9775(3) 0.0436(12) Uani 1 1 d . . . A 1
C10A C 0.0948(3) 0.36639(16) 0.9455(3) 0.0514(16) Uani 1 1 d . . . A 1
C11A C 0.0741(3) 0.39313(17) 0.9576(4) 0.0544(17) Uani 1 1 d . . . A 1
H11A H 0.100181 0.403895 0.990466 0.065 Uiso 1 1 calc R U . A 1
C12A C 0.0144(4) 0.4050(2) 0.9217(5) 0.076(3) Uani 1 1 d . . . A 1
H12A H 0.000118 0.423532 0.930297 0.091 Uiso 1 1 calc R U . A 1
C13A C -0.0224(4) 0.3890(2) 0.8742(4) 0.080(3) Uani 1 1 d . . . A 1
H13A H -0.062076 0.396832 0.849295 0.096 Uiso 1 1 calc R U . A 1
C14A C -0.0026(4) 0.3605(2) 0.8610(4) 0.071(2) Uani 1 1 d . . . A 1
H14A H -0.028663 0.349946 0.827667 0.086 Uiso 1 1 calc R U . A 1
C15A C 0.0542(4) 0.3490(2) 0.8972(4) 0.068(2) Uani 1 1 d . . . A 1
C16A C 0.0755(4) 0.32134(18) 0.8916(4) 0.067(2) Uani 1 1 d . . . A 1
H16A H 0.050393 0.309570 0.860167 0.081 Uiso 1 1 calc R U . A 1
C17A C 0.1310(5) 0.31078(18) 0.9298(5) 0.070(2) Uani 1 1 d . . . A 1
H17A H 0.141390 0.291429 0.928638 0.084 Uiso 1 1 calc R U . A 1
C18A C 0.3954(4) 0.36022(15) 1.0587(4) 0.0534(16) Uani 1 1 d . . . A 1
N19A N 0.3750(3) 0.38111(13) 1.0201(3) 0.0524(14) Uani 1 1 d . . . A 1
C20A C 0.4170(3) 0.40524(16) 1.0192(4) 0.0522(16) Uani 1 1 d . . . A 1
C21A C 0.3999(4) 0.42674(17) 0.9767(4) 0.0627(19) Uani 1 1 d . . . A 1
H21A H 0.360135 0.425011 0.945392 0.075 Uiso 1 1 calc R U . A 1
C22A C 0.4388(4) 0.45067(18) 0.9784(4) 0.071(2) Uani 1 1 d . . . A 1
H22A H 0.425639 0.465493 0.948729 0.085 Uiso 1 1 calc R U . A 1
C23A C 0.4989(5) 0.4535(2) 1.0243(5) 0.089(3) Uani 1 1 d . . . A 1
H23A H 0.525234 0.470337 1.026465 0.107 Uiso 1 1 calc R U . A 1
C24A C 0.5188(4) 0.4314(2) 1.0659(5) 0.080(3) Uani 1 1 d . . . A 1
H24A H 0.560794 0.432821 1.094514 0.097 Uiso 1 1 calc R U . A 1
C25A C 0.4782(4) 0.40706(19) 1.0665(4) 0.069(2) Uani 1 1 d . . . A 1
C26A C 0.4968(5) 0.3847(2) 1.1056(5) 0.079(3) Uani 1 1 d . . . A 1
H26A H 0.537561 0.386018 1.135902 0.094 Uiso 1 1 calc R U . A 1
C27A C 0.4587(4) 0.36009(19) 1.1027(4) 0.066(2) Uani 1 1 d . . . A 1
H27A H 0.473345 0.344158 1.128064 0.080 Uiso 1 1 calc R U . A 1
N28A N 0.2401(3) 0.42447(12) 1.0025(3) 0.0533(14) Uani 1 1 d . . . A 1
C29A C 0.2578(4) 0.43808(15) 1.0593(5) 0.064(2) Uani 1 1 d . . . A 1
C30A C 0.2562(6) 0.46733(17) 1.0615(6) 0.091(3) Uani 1 1 d . . . A 1
H30A H 0.268069 0.477395 1.101498 0.109 Uiso 1 1 calc R U . A 1
C31A C 0.2361(6) 0.48072(19) 1.0013(6) 0.096(4) Uani 1 1 d . . . A 1
H31A H 0.234278 0.500496 1.000615 0.115 Uiso 1 1 calc R U . A 1
C32A C 0.2192(6) 0.46676(18) 0.9443(6) 0.087(3) Uani 1 1 d . . . A 1
H32A H 0.206004 0.476428 0.904039 0.105 Uiso 1 1 calc R U . A 1
C33A C 0.2217(4) 0.43797(16) 0.9458(5) 0.064(2) Uani 1 1 d . . . A 1
C34A C 0.2776(4) 0.42006(15) 1.1181(4) 0.0576(18) Uani 1 1 d . . . A 1
N35A N 0.2557(3) 0.39362(11) 1.1110(3) 0.0441(12) Uani 1 1 d . . . A 1
C36A C 0.2696(4) 0.37578(14) 1.1631(3) 0.0479(15) Uani 1 1 d . . . A 1
C37A C 0.2387(4) 0.34900(13) 1.1608(3) 0.0485(15) Uani 1 1 d . . . A 1
H37A H 0.206276 0.344027 1.124513 0.058 Uiso 1 1 calc R U . A 1
C38A C 0.2551(4) 0.33032(16) 1.2102(3) 0.0592(18) Uani 1 1 d . . . A 1
H38A H 0.233539 0.312438 1.208360 0.071 Uiso 1 1 calc R U . A 1
C39A C 0.3034(5) 0.3371(2) 1.2638(4) 0.072(2) Uani 1 1 d . . . A 1
H39A H 0.315702 0.323508 1.297075 0.087 Uiso 1 1 calc R U . A 1
C40A C 0.3320(5) 0.3622(2) 1.2684(4) 0.076(3) Uani 1 1 d . . . A 1
H40A H 0.363903 0.366470 1.305601 0.091 Uiso 1 1 calc R U . A 1
C41A C 0.3163(5) 0.3828(2) 1.2195(4) 0.069(2) Uani 1 1 d . . . A 1
C42A C 0.3414(5) 0.4107(2) 1.2215(5) 0.084(3) Uani 1 1 d . . . A 1
H42A H 0.374051 0.416311 1.257076 0.101 Uiso 1 1 calc R U . A 1
C43A C 0.3201(5) 0.4292(2) 1.1742(5) 0.084(3) Uani 1 1 d . . . A 1
H43A H 0.333573 0.448255 1.178457 0.100 Uiso 1 1 calc R U . A 1
C44A C 0.2080(4) 0.41977(19) 0.8871(4) 0.064(2) Uani 1 1 d . . . A 1
N45A N 0.2342(3) 0.39422(12) 0.8939(3) 0.0469(13) Uani 1 1 d . . . A 1
C46A C 0.2236(4) 0.3758(2) 0.8423(3) 0.064(2) Uani 1 1 d . . . A 1
C47A C 0.2542(5) 0.34925(17) 0.8470(4) 0.067(2) Uani 1 1 d . . . A 1
H47A H 0.285750 0.344523 0.884195 0.080 Uiso 1 1 calc R U . A 1
C48A C 0.2386(6) 0.3305(2) 0.7985(5) 0.094(3) Uani 1 1 d . . . A 1
H48A H 0.259665 0.312568 0.801702 0.113 Uiso 1 1 calc R U . A 1
C49A C 0.1924(8) 0.3369(3) 0.7438(5) 0.117(5) Uani 1 1 d . . . A 1
H49A H 0.180976 0.322812 0.711500 0.140 Uiso 1 1 calc R U . A 1
C50A C 0.1641(5) 0.3618(4) 0.7354(4) 0.109(5) Uani 1 1 d . . . A 1
H50A H 0.133466 0.365656 0.697065 0.131 Uiso 1 1 calc R U . A 1
C51A C 0.1795(4) 0.3827(3) 0.7836(4) 0.079(3) Uani 1 1 d . . . A 1
C52A C 0.1529(5) 0.4102(3) 0.7795(5) 0.108(5) Uani 1 1 d . . . A 1
H52A H 0.124029 0.415789 0.741223 0.129 Uiso 1 1 calc R U . A 1
C53A C 0.1677(5) 0.4283(3) 0.8283(5) 0.089(4) Uani 1 1 d . . . A 1
H53A H 0.151263 0.446929 0.823943 0.107 Uiso 1 1 calc R U . A 1
Fe1B Fe 0.49928(5) 0.37967(2) 0.75845(4) 0.0378(2) Uani 1 1 d . . . . .
N2B N 0.4485(3) 0.34439(10) 0.7157(2) 0.0404(11) Uani 1 1 d . . . . .
C3B C 0.4819(4) 0.31946(13) 0.7193(3) 0.0496(15) Uani 1 1 d . . . . .
C4B C 0.4478(4) 0.29556(15) 0.6951(4) 0.0630(19) Uani 1 1 d . . . . .
H4B H 0.470893 0.278007 0.699269 0.076 Uiso 1 1 calc R U . . .
C5B C 0.3807(5) 0.29744(16) 0.6652(4) 0.070(2) Uani 1 1 d . . . . .
H5B H 0.357393 0.281230 0.647640 0.084 Uiso 1 1 calc R U . . .
C6B C 0.3471(4) 0.32284(17) 0.6606(4) 0.063(2) Uani 1 1 d . . . . .
H6B H 0.300583 0.324432 0.639857 0.076 Uiso 1 1 calc R U . . .
C7B C 0.3830(3) 0.34635(14) 0.6871(3) 0.0448(14) Uani 1 1 d . . . . .
C8B C 0.5549(4) 0.32051(13) 0.7506(3) 0.0486(15) Uani 1 1 d . . . . .
N9B N 0.5834(3) 0.34604(11) 0.7549(2) 0.0418(11) Uani 1 1 d . . . . .
C10B C 0.6517(3) 0.34840(15) 0.7821(3) 0.0482(15) Uani 1 1 d . . . . .
C11B C 0.6854(4) 0.37449(17) 0.7824(4) 0.0554(17) Uani 1 1 d . . . . .
H11B H 0.661125 0.389977 0.762233 0.066 Uiso 1 1 calc R U . . .
C12B C 0.7524(4) 0.3780(2) 0.8112(4) 0.071(2) Uani 1 1 d . . . . .
H12B H 0.773784 0.395904 0.812339 0.086 Uiso 1 1 calc R U . . .
C13B C 0.7895(4) 0.3550(3) 0.8393(4) 0.085(3) Uani 1 1 d . . . . .
H13B H 0.836338 0.357496 0.858730 0.101 Uiso 1 1 calc R U . . .
C14B C 0.7595(5) 0.3289(2) 0.8390(4) 0.078(3) Uani 1 1 d . . . . .
H14B H 0.785127 0.313549 0.858227 0.094 Uiso 1 1 calc R U . . .
C15B C 0.6892(4) 0.32525(18) 0.8095(4) 0.0625(19) Uani 1 1 d . . . . .
C16B C 0.6573(5) 0.2991(2) 0.8050(5) 0.077(3) Uani 1 1 d . . . . .
H16B H 0.681321 0.283155 0.823349 0.092 Uiso 1 1 calc R U . . .
C17B C 0.5911(5) 0.29657(15) 0.7739(4) 0.068(2) Uani 1 1 d . . . . .
H17B H 0.569816 0.278746 0.767980 0.082 Uiso 1 1 calc R U . . .
C18B C 0.3519(3) 0.37472(14) 0.6893(3) 0.0453(14) Uani 1 1 d . . . . .
N19B N 0.3823(3) 0.39138(11) 0.7354(2) 0.0417(11) Uani 1 1 d . . . . .
C20B C 0.3542(3) 0.41766(14) 0.7417(3) 0.0479(15) Uani 1 1 d . . . . .
C21B C 0.3792(4) 0.43419(15) 0.7956(4) 0.0559(17) Uani 1 1 d . . . . .
H21B H 0.414820 0.427487 0.827208 0.067 Uiso 1 1 calc R U . . .
C22B C 0.3501(5) 0.46128(17) 0.8019(5) 0.071(2) Uani 1 1 d . . . . .
H22B H 0.365455 0.472916 0.838279 0.085 Uiso 1 1 calc R U . . .
C23B C 0.2988(4) 0.4705(2) 0.7540(5) 0.073(2) Uani 1 1 d . . . . .
H23B H 0.280757 0.488868 0.757831 0.088 Uiso 1 1 calc R U . . .
C24B C 0.2741(4) 0.45502(19) 0.7037(6) 0.077(3) Uani 1 1 d . . . . .
H24B H 0.239077 0.462400 0.672335 0.093 Uiso 1 1 calc R U . . .
C25B C 0.2990(4) 0.42746(17) 0.6955(4) 0.062(2) Uani 1 1 d . . . . .
C26B C 0.2719(4) 0.40939(19) 0.6460(4) 0.066(2) Uani 1 1 d . . . . .
H26B H 0.236135 0.415613 0.613853 0.079 Uiso 1 1 calc R U . . .
C27B C 0.2962(4) 0.38308(17) 0.6436(4) 0.0562(17) Uani 1 1 d . . . . .
H27B H 0.276079 0.370337 0.611474 0.067 Uiso 1 1 calc R U . . .
N28B N 0.5441(5) 0.4185(2) 0.7941(5) 0.035(2) Uiso 0.61 1 d . . P B 1
C29B C 0.5439(6) 0.4408(2) 0.7551(6) 0.038(2) Uiso 0.61 1 d . . P B 1
C30B C 0.5725(7) 0.4659(3) 0.7782(6) 0.055(3) Uiso 0.61 1 d . . P B 1
H30B H 0.571388 0.481857 0.750074 0.066 Uiso 0.61 1 calc R U P B 1
C31B C 0.6021(9) 0.4673(4) 0.8418(9) 0.074(4) Uiso 0.61 1 d . . P B 1
H31B H 0.620722 0.484642 0.857729 0.089 Uiso 0.61 1 calc R U P B 1
C32B C 0.6062(7) 0.4449(3) 0.8835(7) 0.055(3) Uiso 0.61 1 d . . P B 1
H32B H 0.629477 0.445903 0.926944 0.066 Uiso 0.61 1 calc R U P B 1
C33B C 0.5731(6) 0.4197(3) 0.8579(6) 0.043(2) Uiso 0.61 1 d . . P B 1
C34B C 0.5118(5) 0.4356(2) 0.6873(5) 0.037(2) Uiso 0.61 1 d . . P B 1
N35B N 0.5062(6) 0.40920(17) 0.6698(5) 0.036(2) Uiso 0.61 1 d . . P B 1
C36B C 0.4775(7) 0.4027(3) 0.6050(6) 0.048(3) Uiso 0.61 1 d . . P B 1
C37B C 0.4856(7) 0.3751(3) 0.5814(6) 0.051(3) Uiso 0.61 1 d . . P B 1
H37B H 0.512794 0.361660 0.606641 0.062 Uiso 0.61 1 calc R U P B 1
C38B C 0.4525(7) 0.3689(3) 0.5209(7) 0.060(3) Uiso 0.61 1 d . . P B 1
H38B H 0.456867 0.350599 0.503616 0.072 Uiso 0.61 1 calc R U P B 1
C39B C 0.4107(7) 0.3894(3) 0.4819(7) 0.062(3) Uiso 0.61 1 d . . P B 1
H39B H 0.384966 0.383941 0.441693 0.075 Uiso 0.61 1 calc R U P B 1
C40B C 0.4081(7) 0.4171(3) 0.5032(7) 0.066(3) Uiso 0.61 1 d . . P B 1
H40B H 0.383603 0.430822 0.476608 0.079 Uiso 0.61 1 calc R U P B 1
C41B C 0.4433(7) 0.4240(3) 0.5658(6) 0.056(3) Uiso 0.61 1 d . . P B 1
C42B C 0.4465(7) 0.4521(3) 0.5881(7) 0.061(3) Uiso 0.61 1 d . . P B 1
H42B H 0.422974 0.466478 0.562637 0.073 Uiso 0.61 1 calc R U P B 1
C43B C 0.4850(7) 0.4582(3) 0.6480(7) 0.056(3) Uiso 0.61 1 d . . P B 1
H43B H 0.492972 0.476951 0.662054 0.068 Uiso 0.61 1 calc R U P B 1
C44B C 0.5674(6) 0.3938(3) 0.8947(5) 0.043(2) Uiso 0.61 1 d . . P B 1
N45B N 0.5204(5) 0.3761(2) 0.8699(4) 0.041(2) Uiso 0.61 1 d . . P B 1
C46B C 0.5079(6) 0.3516(2) 0.9032(5) 0.042(2) Uiso 0.61 1 d . . P B 1
C47B C 0.4543(6) 0.3341(2) 0.8813(6) 0.048(2) Uiso 0.61 1 d . . P B 1
H47B H 0.424575 0.339230 0.843265 0.057 Uiso 0.61 1 calc R U P B 1
C48B C 0.4416(7) 0.3089(3) 0.9128(6) 0.060(3) Uiso 0.61 1 d . . P B 1
H48B H 0.403404 0.297292 0.897129 0.072 Uiso 0.61 1 calc R U P B 1
C49B C 0.4864(9) 0.3012(3) 0.9681(7) 0.065(3) Uiso 0.61 1 d . . P B 1
H49B H 0.477765 0.284226 0.990258 0.077 Uiso 0.61 1 calc R U P B 1
C50B C 0.5420(7) 0.3174(3) 0.9909(7) 0.066(3) Uiso 0.61 1 d . . P B 1
H50B H 0.572994 0.311178 1.027091 0.079 Uiso 0.61 1 calc R U P B 1
C51B C 0.5536(7) 0.3433(3) 0.9613(7) 0.062(3) Uiso 0.61 1 d . . P B 1
C52B C 0.6067(8) 0.3628(3) 0.9804(8) 0.073(4) Uiso 0.61 1 d . . P B 1
H52B H 0.640229 0.357921 1.015830 0.087 Uiso 0.61 1 calc R U P B 1
C53B C 0.6129(7) 0.3869(3) 0.9533(7) 0.066(3) Uiso 0.61 1 d . . P B 1
H53B H 0.646799 0.399976 0.971445 0.079 Uiso 0.61 1 calc R U P B 1
N28E N 0.5541(8) 0.4109(3) 0.8087(8) 0.041(4) Uiso 0.39 1 d . . P B 2
C29E C 0.5633(11) 0.4359(4) 0.7756(11) 0.054(5) Uiso 0.39 1 d . . P B 2
C30E C 0.5960(11) 0.4587(4) 0.8047(11) 0.057(4) Uiso 0.39 1 d . . P B 2
H30E H 0.601023 0.475270 0.779801 0.068 Uiso 0.39 1 calc R U P B 2
C31E C 0.6201(14) 0.4574(7) 0.8662(14) 0.077(6) Uiso 0.39 1 d . . P B 2
H31E H 0.642006 0.473182 0.887212 0.092 Uiso 0.39 1 calc R U P B 2
C32E C 0.6133(11) 0.4308(5) 0.9044(11) 0.061(5) Uiso 0.39 1 d . . P B 2
H32E H 0.633067 0.429567 0.949126 0.073 Uiso 0.39 1 calc R U P B 2
C33E C 0.5780(10) 0.4077(5) 0.8746(10) 0.052(4) Uiso 0.39 1 d . . P B 2
N35E N 0.5229(6) 0.4097(2) 0.6780(4) 0.049(6) Uiso 0.39 1 d G . P B 2
C34E C 0.5326(7) 0.4358(2) 0.7075(5) 0.049(4) Uiso 0.39 1 d G . P B 2
C43E C 0.5090(8) 0.4596(2) 0.6733(6) 0.088(8) Uiso 0.39 1 d G . P B 2
H43E H 0.515684 0.477357 0.693439 0.106 Uiso 0.39 1 calc R U P B 2
C42E C 0.4758(8) 0.45732(17) 0.6096(6) 0.075(6) Uiso 0.39 1 d G . P B 2
H42E H 0.459652 0.473574 0.586236 0.089 Uiso 0.39 1 calc R U P B 2
C41E C 0.4660(5) 0.43128(18) 0.5801(5) 0.086(8) Uiso 0.39 1 d G . P B 2
C36E C 0.4896(4) 0.40749(17) 0.6143(4) 0.051(6) Uiso 0.39 1 d G . P B 2
C37E C 0.4799(7) 0.38146(18) 0.5848(5) 0.044(6) Uiso 0.39 1 d G . P B 2
H37E H 0.496021 0.365198 0.608159 0.053 Uiso 0.39 1 calc R U P B 2
C38E C 0.4466(7) 0.3792(2) 0.5211(5) 0.056(5) Uiso 0.39 1 d G . P B 2
H38E H 0.439989 0.361413 0.500955 0.067 Uiso 0.39 1 calc R U P B 2
C39E C 0.4231(7) 0.4030(3) 0.4869(5) 0.056(4) Uiso 0.39 1 d G . P B 2
H39E H 0.400307 0.401459 0.443404 0.067 Uiso 0.39 1 calc R U P B 2
C40E C 0.4328(7) 0.4290(3) 0.5164(5) 0.105(9) Uiso 0.39 1 d G . P B 2
H40E H 0.416655 0.445289 0.493056 0.126 Uiso 0.39 1 calc R U P B 2
N45E N 0.5100(5) 0.36714(19) 0.8710(5) 0.044(4) Uiso 0.39 1 d G . P B 2
C44E C 0.5678(6) 0.3816(2) 0.9002(6) 0.048(4) Uiso 0.39 1 d G . P B 2
C53E C 0.6080(6) 0.3701(3) 0.9539(6) 0.091(8) Uiso 0.39 1 d G . P B 2
H53E H 0.647522 0.379941 0.973821 0.109 Uiso 0.39 1 calc R U P B 2
C52E C 0.5904(6) 0.3441(3) 0.9783(5) 0.082(7) Uiso 0.39 1 d G . P B 2
H52E H 0.617860 0.336182 1.014973 0.099 Uiso 0.39 1 calc R U P B 2
C51E C 0.5326(5) 0.32961(19) 0.9491(4) 0.067(5) Uiso 0.39 1 d G . P B 2
C46E C 0.4924(4) 0.34115(17) 0.8955(4) 0.051(4) Uiso 0.39 1 d G . P B 2
C47E C 0.4346(5) 0.3267(2) 0.8663(5) 0.055(5) Uiso 0.39 1 d G . P B 2
H47E H 0.407079 0.334583 0.829603 0.065 Uiso 0.39 1 calc R U P B 2
C48E C 0.4169(6) 0.3007(2) 0.8907(6) 0.066(5) Uiso 0.39 1 d G . P B 2
H48E H 0.377414 0.290823 0.870754 0.079 Uiso 0.39 1 calc R U P B 2
C49E C 0.4571(7) 0.2892(2) 0.9444(6) 0.087(7) Uiso 0.39 1 d G . P B 2
H49E H 0.445083 0.271398 0.961061 0.104 Uiso 0.39 1 calc R U P B 2
C50E C 0.5149(7) 0.3036(2) 0.9736(5) 0.057(5) Uiso 0.39 1 d G . P B 2
H50E H 0.542417 0.295732 1.010218 0.068 Uiso 0.39 1 calc R U P B 2
Fe1C Fe 0.00819(5) 0.62464(2) 0.77707(5) 0.0380(2) Uani 1 1 d . . . . .
N2C N 0.0588(3) 0.59440(10) 0.8380(3) 0.0422(11) Uani 1 1 d . . . . .
C3C C 0.0721(3) 0.56933(12) 0.8125(3) 0.0435(13) Uani 1 1 d . . . . .
C4C C 0.1082(4) 0.54916(15) 0.8508(4) 0.0591(19) Uani 1 1 d . . . . .
H4C H 0.118299 0.531546 0.832071 0.071 Uiso 1 1 calc R U . . .
C5C C 0.1293(5) 0.55500(17) 0.9160(4) 0.069(2) Uani 1 1 d . . . . .
H5C H 0.153480 0.541355 0.943211 0.083 Uiso 1 1 calc R U . . .
C6C C 0.1148(5) 0.58110(17) 0.9421(4) 0.063(2) Uani 1 1 d . . . . .
H6C H 0.129264 0.585533 0.987064 0.076 Uiso 1 1 calc R U . . .
C7C C 0.0790(4) 0.60048(14) 0.9013(3) 0.0479(15) Uani 1 1 d . . . . .
C8C C 0.0457(3) 0.56623(12) 0.7411(3) 0.0428(13) Uani 1 1 d . . . . .
N9C N 0.0335(3) 0.58965(10) 0.7079(2) 0.0397(11) Uani 1 1 d . . . . .
C10C C 0.0081(3) 0.58825(12) 0.6428(3) 0.0386(12) Uani 1 1 d . . . . .
C11C C 0.0016(3) 0.61300(13) 0.6046(3) 0.0429(13) Uani 1 1 d . . . . .
H11C H 0.018010 0.630168 0.623405 0.051 Uiso 1 1 calc R U . . .
C12C C -0.0284(4) 0.61222(15) 0.5407(3) 0.0517(16) Uani 1 1 d . . . . .
H12C H -0.031428 0.628769 0.514712 0.062 Uiso 1 1 calc R U . . .
C13C C -0.0548(4) 0.58689(17) 0.5132(4) 0.0581(18) Uani 1 1 d . . . . .
H13C H -0.079101 0.586837 0.470188 0.070 Uiso 1 1 calc R U . . .
C14C C -0.0459(4) 0.56295(17) 0.5470(4) 0.065(2) Uani 1 1 d . . . . .
H14C H -0.061280 0.545954 0.526530 0.078 Uiso 1 1 calc R U . . .
C15C C -0.0139(4) 0.56270(14) 0.6125(4) 0.0536(16) Uani 1 1 d . . . . .
C16C C -0.0008(5) 0.53817(15) 0.6513(4) 0.068(2) Uani 1 1 d . . . . .
H16C H -0.014832 0.520570 0.633318 0.081 Uiso 1 1 calc R U . . .
C17C C 0.0314(4) 0.53960(14) 0.7133(4) 0.0548(17) Uani 1 1 d . . . . .
H17C H 0.044003 0.523160 0.737637 0.066 Uiso 1 1 calc R U . . .
C18C C 0.0600(4) 0.62861(14) 0.9226(3) 0.0494(15) Uani 1 1 d . . . . .
N19C N 0.0115(3) 0.64167(10) 0.8832(2) 0.0405(11) Uani 1 1 d . . . . .
C20C C -0.0109(4) 0.66780(13) 0.9016(3) 0.0443(14) Uani 1 1 d . . . . .
C21C C -0.0668(4) 0.68084(14) 0.8649(3) 0.0482(15) Uani 1 1 d . . . . .
H21C H -0.090138 0.671388 0.828043 0.058 Uiso 1 1 calc R U . . .
C22C C -0.0888(4) 0.70719(14) 0.8811(3) 0.0535(16) Uani 1 1 d . . . . .
H22C H -0.126467 0.715917 0.855195 0.064 Uiso 1 1 calc R U . . .
C23C C -0.0553(4) 0.72104(15) 0.9359(4) 0.0582(18) Uani 1 1 d . . . . .
H23C H -0.070248 0.739261 0.946824 0.070 Uiso 1 1 calc R U . . .
C24C C -0.0014(4) 0.70874(15) 0.9739(3) 0.0563(17) Uani 1 1 d . . . . .
H24C H 0.020386 0.718412 1.011102 0.068 Uiso 1 1 calc R U . . .
C25C C 0.0224(4) 0.68158(14) 0.9582(3) 0.0511(16) Uani 1 1 d . . . . .
C26C C 0.0754(4) 0.66739(16) 0.9972(3) 0.0570(17) Uani 1 1 d . . . . .
H26C H 0.098875 0.676227 1.034878 0.068 Uiso 1 1 calc R U . . .
C27C C 0.0928(4) 0.64097(15) 0.9807(3) 0.0561(17) Uani 1 1 d . . . . .
H27C H 0.126743 0.630842 1.008111 0.067 Uiso 1 1 calc R U . . .
N28C N -0.0423(3) 0.65590(10) 0.7193(2) 0.0380(10) Uani 1 1 d . . . . .
C29C C -0.1067(3) 0.65136(13) 0.6888(3) 0.0451(14) Uani 1 1 d . . . . .
C30C C -0.1437(4) 0.67245(14) 0.6545(4) 0.0502(15) Uani 1 1 d . . . . .
H30C H -0.188936 0.669010 0.632450 0.060 Uiso 1 1 calc R U . . .
C31C C -0.1133(4) 0.69849(14) 0.6530(3) 0.0533(16) Uani 1 1 d . . . . .
H31C H -0.138441 0.713320 0.630837 0.064 Uiso 1 1 calc R U . . .
C32C C -0.0469(4) 0.70325(13) 0.6834(3) 0.0459(14) Uani 1 1 d . . . . .
H32C H -0.025542 0.721137 0.682000 0.055 Uiso 1 1 calc R U . . .
C33C C -0.0118(3) 0.68108(12) 0.7162(3) 0.0386(12) Uani 1 1 d . . . . .
C34C C -0.1335(3) 0.62271(13) 0.6978(4) 0.0499(16) Uani 1 1 d . . . . .
N35C N -0.1050(3) 0.60885(11) 0.7504(3) 0.0500(13) Uani 1 1 d . . . . .
C36C C -0.1290(4) 0.58214(14) 0.7618(5) 0.067(2) Uani 1 1 d . . . . .
C37C C -0.1024(4) 0.56812(17) 0.8197(6) 0.079(3) Uani 1 1 d . . . . .
H37C H -0.070895 0.577013 0.851953 0.095 Uiso 1 1 calc R U . . .
C38C C -0.1243(5) 0.54036(19) 0.8281(7) 0.096(4) Uani 1 1 d . . . . .
H38C H -0.106965 0.530324 0.866578 0.116 Uiso 1 1 calc R U . . .
C39C C -0.1714(6) 0.5272(2) 0.7808(10) 0.136(7) Uani 1 1 d . . . . .
H39C H -0.184176 0.508224 0.786664 0.164 Uiso 1 1 calc R U . . .
C40C C -0.1971(5) 0.54088(19) 0.7293(8) 0.108(5) Uani 1 1 d . . . . .
H40C H -0.229831 0.531762 0.698607 0.130 Uiso 1 1 calc R U . . .
C41C C -0.1787(4) 0.56872(16) 0.7165(6) 0.081(3) Uani 1 1 d . . . . .
C42C C -0.2060(5) 0.58446(18) 0.6599(6) 0.089(3) Uani 1 1 d . . . . .
H42C H -0.239068 0.576168 0.628176 0.107 Uiso 1 1 calc R U . . .
C43C C -0.1849(4) 0.61111(16) 0.6514(5) 0.069(2) Uani 1 1 d . . . . .
H43C H -0.204269 0.621820 0.614750 0.083 Uiso 1 1 calc R U . . .
C44C C 0.0607(3) 0.68247(12) 0.7476(3) 0.0422(13) Uani 1 1 d . . . . .
N45C N 0.0912(3) 0.65794(10) 0.7651(2) 0.0400(11) Uani 1 1 d . . . . .
C46C C 0.1607(3) 0.65822(12) 0.7902(3) 0.0392(12) Uani 1 1 d . . . . .
C47C C 0.1962(4) 0.63247(14) 0.8032(3) 0.0474(14) Uani 1 1 d . . . . .
H47C H 0.171825 0.615407 0.794423 0.057 Uiso 1 1 calc R U . . .
C48C C 0.2652(4) 0.63227(14) 0.8282(3) 0.0522(16) Uani 1 1 d . . . . .
H48C H 0.287778 0.614987 0.838693 0.063 Uiso 1 1 calc R U . . .
C49C C 0.3034(4) 0.65710(16) 0.8387(4) 0.0605(19) Uani 1 1 d . . . . .
H49C H 0.351907 0.656533 0.854604 0.073 Uiso 1 1 calc R U . . .
C50C C 0.2711(5) 0.68182(17) 0.8263(4) 0.069(2) Uani 1 1 d . . . . .
H50C H 0.297237 0.698556 0.833878 0.083 Uiso 1 1 calc R U . . .
C51C C 0.1988(4) 0.68332(14) 0.8020(3) 0.0535(17) Uani 1 1 d . . . . .
C52C C 0.1632(4) 0.70826(14) 0.7875(4) 0.064(2) Uani 1 1 d . . . . .
H52C H 0.186441 0.725483 0.797095 0.077 Uiso 1 1 calc R U . . .
C53C C 0.0956(4) 0.70817(13) 0.7596(4) 0.0549(18) Uani 1 1 d . . . . .
H53C H 0.072062 0.725191 0.748342 0.066 Uiso 1 1 calc R U . . .
Fe1D Fe 0.25451(4) 0.62863(2) 0.50256(4) 0.03081(17) Uani 1 1 d . . . . .
N2D N 0.3385(3) 0.63304(13) 0.5769(2) 0.0477(13) Uani 1 1 d . . . . .
C3D C 0.3384(4) 0.65508(17) 0.6193(3) 0.0565(18) Uani 1 1 d . . . . .
C4D C 0.3934(4) 0.6587(2) 0.6687(4) 0.068(2) Uani 1 1 d . . . . .
H4D H 0.394273 0.674437 0.697474 0.081 Uiso 1 1 calc R U . . .
C5D C 0.4448(5) 0.6395(2) 0.6744(4) 0.074(2) Uani 1 1 d . . . . .
H5D H 0.481259 0.641146 0.709094 0.088 Uiso 1 1 calc R U . . .
C6D C 0.4458(4) 0.61735(19) 0.6310(4) 0.063(2) Uani 1 1 d . . . . .
H6D H 0.483784 0.604365 0.634018 0.076 Uiso 1 1 calc R U . . .
C7D C 0.3894(4) 0.61434(17) 0.5820(3) 0.0546(17) Uani 1 1 d . . . . .
C8D C 0.2771(3) 0.67340(17) 0.6105(3) 0.0534(17) Uani 1 1 d . . . . .
N9D N 0.2239(3) 0.66352(11) 0.5695(2) 0.0422(11) Uani 1 1 d . . . . .
C10D C 0.1639(3) 0.67969(13) 0.5613(3) 0.0442(14) Uani 1 1 d . . . . .
C11D C 0.1053(3) 0.66941(13) 0.5235(3) 0.0459(14) Uani 1 1 d . . . . .
H11D H 0.107043 0.651369 0.504253 0.055 Uiso 1 1 calc R U . . .
C12D C 0.0445(4) 0.68528(15) 0.5137(4) 0.0529(16) Uani 1 1 d . . . . .
H12D H 0.004883 0.677976 0.487734 0.063 Uiso 1 1 calc R U . . .
C13D C 0.0403(5) 0.71185(16) 0.5413(4) 0.065(2) Uani 1 1 d . . . . .
H13D H -0.001582 0.722666 0.533681 0.078 Uiso 1 1 calc R U . . .
C14D C 0.0949(5) 0.72176(15) 0.5779(4) 0.064(2) Uani 1 1 d . . . . .
H14D H 0.091646 0.739917 0.596271 0.077 Uiso 1 1 calc R U . . .
C15D C 0.1578(4) 0.70656(16) 0.5911(4) 0.0624(19) Uani 1 1 d . . . . .
C16D C 0.2160(5) 0.7159(2) 0.6310(5) 0.078(3) Uani 1 1 d . . . . .
H16D H 0.215182 0.734103 0.649474 0.093 Uiso 1 1 calc R U . . .
C17D C 0.2727(4) 0.69994(18) 0.6439(4) 0.066(2) Uani 1 1 d . . . . .
H17D H 0.309999 0.705924 0.674694 0.080 Uiso 1 1 calc R U . . .
C18D C 0.3813(3) 0.59175(16) 0.5325(3) 0.0545(17) Uani 1 1 d . . . . .
N19D N 0.3350(3) 0.59623(11) 0.4786(2) 0.0429(11) Uani 1 1 d . . . . .
C20D C 0.3248(4) 0.57682(14) 0.4299(4) 0.0518(16) Uani 1 1 d . . . . .
C21D C 0.2850(3) 0.58271(14) 0.3695(3) 0.0488(15) Uani 1 1 d . . . . .
H21D H 0.266934 0.600991 0.361971 0.059 Uiso 1 1 calc R U . . .
C22D C 0.2718(4) 0.56286(18) 0.3215(4) 0.068(2) Uani 1 1 d . . . . .
H22D H 0.245902 0.567130 0.280511 0.082 Uiso 1 1 calc R U . . .
C23D C 0.2987(5) 0.53509(18) 0.3354(5) 0.085(3) Uani 1 1 d . . . . .
H23D H 0.285809 0.520261 0.305640 0.102 Uiso 1 1 calc R U . . .
C24D C 0.3434(5) 0.52999(19) 0.3922(5) 0.080(3) Uani 1 1 d . . . . .
H24D H 0.364386 0.512123 0.398311 0.096 Uiso 1 1 calc R U . . .
C25D C 0.3577(5) 0.55027(16) 0.4396(5) 0.067(2) Uani 1 1 d . . . . .
C26D C 0.4029(5) 0.54655(18) 0.4992(5) 0.078(3) Uani 1 1 d . . . . .
H26D H 0.423553 0.528777 0.508161 0.093 Uiso 1 1 calc R U . . .
C27D C 0.4170(4) 0.56714(17) 0.5425(4) 0.066(2) Uani 1 1 d . . . . .
H27D H 0.450918 0.564824 0.579293 0.079 Uiso 1 1 calc R U . . .
N28D N 0.1724(2) 0.62251(9) 0.4282(2) 0.0312(9) Uani 1 1 d . . . . .
C29D C 0.1621(3) 0.64073(12) 0.3787(3) 0.0348(11) Uani 1 1 d . . . . .
C30D C 0.1069(3) 0.63817(14) 0.3298(3) 0.0460(14) Uani 1 1 d . . . . .
H30D H 0.100245 0.651363 0.294679 0.055 Uiso 1 1 calc R U . . .
C31D C 0.0621(3) 0.61560(16) 0.3343(3) 0.0536(17) Uani 1 1 d . . . . .
H31D H 0.022917 0.613502 0.302513 0.064 Uiso 1 1 calc R U . . .
C32D C 0.0734(3) 0.59612(14) 0.3842(3) 0.0460(14) Uani 1 1 d . . . . .
H32D H 0.043394 0.580315 0.386049 0.055 Uiso 1 1 calc R U . . .
C33D C 0.1292(3) 0.59993(12) 0.4316(3) 0.0342(11) Uani 1 1 d . . . . .
C34D C 0.2161(3) 0.66349(11) 0.3794(3) 0.0344(11) Uani 1 1 d . . . . .
N35D N 0.2726(2) 0.66030(9) 0.4228(2) 0.0341(10) Uani 1 1 d . . . . .
C36D C 0.3252(3) 0.67994(13) 0.4229(3) 0.0400(13) Uani 1 1 d . . . . .
C37D C 0.3890(3) 0.67593(14) 0.4635(3) 0.0465(14) Uani 1 1 d . . . . .
H37D H 0.395274 0.659624 0.490049 0.056 Uiso 1 1 calc R U . . .
C38D C 0.4410(4) 0.69551(16) 0.4642(4) 0.0574(18) Uani 1 1 d . . . . .
H38D H 0.483353 0.692738 0.491743 0.069 Uiso 1 1 calc R U . . .
C39D C 0.4335(4) 0.71982(17) 0.4250(4) 0.0625(19) Uani 1 1 d . . . . .
H39D H 0.469958 0.733486 0.427279 0.075 Uiso 1 1 calc R U . . .
C40D C 0.3748(4) 0.72364(15) 0.3845(4) 0.0610(19) Uani 1 1 d . . . . .
H40D H 0.370747 0.739851 0.357361 0.073 Uiso 1 1 calc R U . . .
C41D C 0.3189(4) 0.70395(13) 0.3814(3) 0.0469(14) Uani 1 1 d . . . . .
C42D C 0.2574(4) 0.70683(14) 0.3392(3) 0.0507(16) Uani 1 1 d . . . . .
H42D H 0.250990 0.722884 0.311781 0.061 Uiso 1 1 calc R U . . .
C43D C 0.2065(3) 0.68660(13) 0.3373(3) 0.0444(14) Uani 1 1 d . . . . .
H43D H 0.165135 0.688215 0.307935 0.053 Uiso 1 1 calc R U . . .
C44D C 0.1461(3) 0.58143(13) 0.4895(3) 0.0381(12) Uani 1 1 d . . . . .
N45D N 0.1878(2) 0.59268(10) 0.5388(2) 0.0351(10) Uani 1 1 d . . . . .
C46D C 0.2021(3) 0.57742(12) 0.5957(3) 0.0373(12) Uani 1 1 d . . . . .
C47D C 0.2381(3) 0.58964(13) 0.6519(3) 0.0420(13) Uani 1 1 d . . . . .
H47D H 0.251880 0.608644 0.650594 0.050 Uiso 1 1 calc R U . . .
C48D C 0.2532(4) 0.57439(15) 0.7083(3) 0.0497(15) Uani 1 1 d . . . . .
H48D H 0.279451 0.582714 0.745154 0.060 Uiso 1 1 calc R U . . .
C49D C 0.2310(4) 0.54683(16) 0.7132(3) 0.0549(17) Uani 1 1 d . . . . .
H49D H 0.242157 0.536615 0.753019 0.066 Uiso 1 1 calc R U . . .
C50D C 0.1934(4) 0.53452(17) 0.6612(4) 0.065(2) Uani 1 1 d . . . . .
H50D H 0.177227 0.515905 0.665139 0.078 Uiso 1 1 calc R U . . .
C51D C 0.1782(4) 0.54959(15) 0.6005(3) 0.0526(17) Uani 1 1 d . . . . .
C52D C 0.1366(4) 0.53865(16) 0.5459(4) 0.064(2) Uani 1 1 d . . . . .
H52D H 0.119674 0.520046 0.547676 0.077 Uiso 1 1 calc R U . . .
C53D C 0.1202(4) 0.55433(14) 0.4909(3) 0.0511(16) Uani 1 1 d . . . . .
H53D H 0.091719 0.546993 0.454162 0.061 Uiso 1 1 calc R U . . .
B54 B 0.0870(4) 0.71517(13) 0.1875(3) 0.0432(16) Uani 1 1 d . . . C 2
F55 F 0.14578(19) 0.72885(7) 0.21676(17) 0.0446(8) Uani 1 1 d . . . C 2
F56 F 0.0278(2) 0.73264(8) 0.1888(2) 0.0568(10) Uani 1 1 d . . . C 2
F57 F 0.0969(2) 0.70839(9) 0.12224(19) 0.0629(11) Uani 1 1 d . . . C 2
F58 F 0.0743(2) 0.69099(7) 0.2239(2) 0.0586(11) Uani 1 1 d . . . C 2
B59 B 0.1841(4) 0.54830(16) 0.1148(4) 0.067(2) Uani 1 1 d D . . . .
F60A F 0.1609(7) 0.5649(3) 0.1667(6) 0.059(3) Uiso 0.34 1 d D . P D 1
F61A F 0.2331(6) 0.5283(3) 0.1468(7) 0.065(3) Uiso 0.34 1 d D . P D 1
F62A F 0.1358(9) 0.5347(4) 0.0772(9) 0.100(6) Uiso 0.34 1 d D . P D 1
F63A F 0.2280(7) 0.5657(3) 0.0778(6) 0.060(4) Uiso 0.34 1 d D . P D 1
F60B F 0.1379(8) 0.5701(3) 0.1160(9) 0.102(5) Uiso 0.33 1 d D . P D 2
F61B F 0.2170(8) 0.5413(3) 0.1729(6) 0.077(4) Uiso 0.33 1 d D . P D 2
F62B F 0.1363(7) 0.5241(3) 0.0988(7) 0.072(4) Uiso 0.33 1 d D . P D 2
F63B F 0.2235(8) 0.5498(4) 0.0612(7) 0.086(5) Uiso 0.33 1 d D . P D 2
F60C F 0.1142(6) 0.5458(3) 0.0881(8) 0.081(4) Uiso 0.33 1 d D . P D 3
F61C F 0.2103(9) 0.5729(3) 0.0807(7) 0.071(5) Uiso 0.33 1 d D . P D 3
F62C F 0.2269(10) 0.5269(3) 0.1060(12) 0.132(8) Uiso 0.33 1 d D . P D 3
F63C F 0.1830(8) 0.5554(3) 0.1811(5) 0.063(3) Uiso 0.33 1 d D . P D 3
B64 B 0.4099(4) 0.46198(14) 0.3528(4) 0.0395(14) Uani 1 1 d . . . . .
F65 F 0.4560(2) 0.47708(8) 0.3948(2) 0.0658(11) Uani 1 1 d . . . . .
F66 F 0.3458(2) 0.45831(9) 0.3809(2) 0.0680(12) Uani 1 1 d . . . . .
F67 F 0.3991(2) 0.47544(8) 0.2918(2) 0.0622(10) Uani 1 1 d . . . . .
F68 F 0.4400(2) 0.43579(8) 0.3434(2) 0.0577(10) Uani 1 1 d . . . . .
F70 F 0.1934(4) 0.35199(17) 0.5117(4) 0.139(3) Uani 1 1 d D . . . .
B69A B 0.1508(6) 0.3319(3) 0.5435(6) 0.056(4) Uiso 0.7 1 d D . P E 1
F71A F 0.1912(5) 0.3168(2) 0.5927(5) 0.092(4) Uiso 0.7 1 d D . P E 1
F72A F 0.0958(4) 0.34511(16) 0.5777(3) 0.0663(18) Uiso 0.7 1 d D . P E 1
F73A F 0.1215(4) 0.31177(18) 0.5025(4) 0.089(2) Uiso 0.7 1 d D . P E 1
B69B B 0.1486(10) 0.3377(4) 0.5470(9) 0.060(12) Uiso 0.3 1 d D . P E 2
F71B F 0.1968(8) 0.3234(3) 0.5887(7) 0.047(4) Uiso 0.3 1 d D . P E 2
F72B F 0.1075(8) 0.3560(4) 0.5783(8) 0.077(5) Uiso 0.3 1 d D . P E 2
F73B F 0.1184(7) 0.3243(3) 0.4920(6) 0.059(4) Uiso 0.3 1 d D . P E 2
B74A B 0.2502(8) 0.2485(3) 0.3117(7) 0.109(7) Uiso 0.67 1 d D . P . .
F75A F 0.2335(12) 0.2415(4) 0.3735(8) 0.118(8) Uiso 0.34 1 d D . P F 1
F76A F 0.2600(9) 0.2772(2) 0.3050(9) 0.065(5) Uiso 0.34 1 d D . P F 1
F77A F 0.1954(11) 0.2412(5) 0.2638(10) 0.128(8) Uiso 0.34 1 d D . P F 1
F78A F 0.3118(9) 0.2354(4) 0.2934(12) 0.101(7) Uiso 0.34 1 d D . P F 1
F76B F 0.273(2) 0.2757(4) 0.315(2) 0.29(3) Uiso 0.33 1 d D . P F 2
F75B F 0.2036(11) 0.2435(4) 0.3614(10) 0.085(5) Uiso 0.33 1 d D . P F 2
F77B F 0.2219(19) 0.2417(10) 0.2497(10) 0.31(3) Uiso 0.33 1 d D . P F 2
F78B F 0.3067(10) 0.2306(4) 0.3328(12) 0.125(8) Uiso 0.33 1 d D . P F 2
B74C B 0.2414(10) 0.2533(4) 0.2923(10) 0.062(7) Uiso 0.33 1 d D . P G 3
F75C F 0.2912(10) 0.2346(4) 0.2731(10) 0.098(6) Uiso 0.33 1 d D . P G 3
F76C F 0.1918(9) 0.2397(4) 0.3300(10) 0.110(7) Uiso 0.33 1 d D . P G 3
F77C F 0.2026(9) 0.2614(4) 0.2344(8) 0.105(6) Uiso 0.33 1 d D . P G 3
F78C F 0.2702(9) 0.2763(3) 0.3249(9) 0.066(5) Uiso 0.33 1 d D . P G 3
B79 B 0.3144(4) 0.53499(18) 0.8948(4) 0.0500(18) Uani 1 1 d . . . . .
F80 F 0.3142(3) 0.53861(13) 0.9608(2) 0.0897(16) Uani 1 1 d . . . . .
F81 F 0.3196(3) 0.55930(10) 0.8607(3) 0.0895(17) Uani 1 1 d . . . . .
F82 F 0.2552(2) 0.52002(9) 0.86994(19) 0.0565(10) Uani 1 1 d . . . . .
F83 F 0.3751(2) 0.51884(11) 0.8843(3) 0.0888(16) Uani 1 1 d . . . . .
B84 B 0.4539(5) 0.71298(16) 0.8118(4) 0.058(2) Uani 1 1 d . . . . .
F85 F 0.4792(3) 0.68734(9) 0.7905(2) 0.0790(14) Uani 1 1 d . . . . .
F86 F 0.5109(3) 0.73052(10) 0.8247(2) 0.0749(13) Uani 1 1 d . . . . .
F87 F 0.4213(3) 0.70912(10) 0.8708(2) 0.0689(12) Uani 1 1 d . . . . .
F88 F 0.4074(3) 0.72405(9) 0.7639(2) 0.0700(12) Uani 1 1 d . . . . .
B89 B 0.0799(4) 0.46282(14) 0.6329(3) 0.0403(14) Uani 1 1 d . . . . .
F90 F 0.0144(2) 0.47169(9) 0.6055(2) 0.0700(13) Uani 1 1 d . . . . .
F91 F 0.0990(2) 0.47708(8) 0.69116(19) 0.0518(9) Uani 1 1 d . . . . .
F92 F 0.0756(2) 0.43462(7) 0.64529(19) 0.0541(9) Uani 1 1 d . . . . .
F93 F 0.1303(2) 0.46716(11) 0.5873(2) 0.0715(13) Uani 1 1 d . . . . .
C94 C 0.000000 0.500000 0.000000 0.080(4) Uani 1 2 d S . P . .
H94A H -0.037847 0.497752 -0.035457 0.120 Uiso 0.5 1 calc R U P . .
H94B H 0.036180 0.512690 -0.015143 0.120 Uiso 0.5 1 calc R U P . .
H94C H -0.019856 0.507721 0.039850 0.120 Uiso 0.5 1 calc R U P . .
C95 C 0.0333(9) 0.4719(4) 0.0166(8) 0.066(4) Uani 0.5 1 d . . P . .
N96 N 0.0581(10) 0.4506(3) 0.0311(8) 0.087(5) Uani 0.5 1 d . . P . .
C97A C 0.0429(9) 0.5393(3) 0.2342(8) 0.094(5) Uiso 0.7 1 d D . P H 1
H97A H 0.074374 0.551418 0.210386 0.141 Uiso 0.7 1 calc R U P I 1
H97B H 0.070997 0.524929 0.258434 0.141 Uiso 0.7 1 calc R U P J 1
H97C H 0.017550 0.550414 0.265811 0.141 Uiso 0.7 1 calc R U P K 1
C98A C -0.0091(7) 0.5258(3) 0.1854(7) 0.063(3) Uiso 0.7 1 d D . P H 1
N99A N -0.0512(7) 0.5164(3) 0.1486(7) 0.078(4) Uiso 0.7 1 d D . P H 1
C97B C 0.0623(17) 0.5328(7) 0.2559(15) 0.077(8) Uiso 0.3 1 d D . P L 2
H97D H 0.039269 0.532771 0.298188 0.116 Uiso 0.3 1 calc R U P M 2
H97E H 0.080755 0.551449 0.247619 0.116 Uiso 0.3 1 calc R U P N 2
H97F H 0.101355 0.519356 0.258402 0.116 Uiso 0.3 1 calc R U P O 2
C98B C 0.0106(12) 0.5251(5) 0.2016(11) 0.043(5) Uiso 0.3 1 d D . P L 2
N99B N -0.0312(12) 0.5176(5) 0.1609(11) 0.050(5) Uiso 0.3 1 d D . P L 2
C100 C -0.0396(7) 0.7125(3) 0.3298(7) 0.092(4) Uiso 0.8 1 d . . P . .
H10A H -0.064363 0.725700 0.299061 0.138 Uiso 0.8 1 calc R U P . .
H10B H -0.068840 0.708746 0.367248 0.138 Uiso 0.8 1 calc R U P . .
H10C H -0.030996 0.695126 0.306259 0.138 Uiso 0.8 1 calc R U P . .
C101 C 0.0306(7) 0.7250(3) 0.3561(6) 0.078(3) Uiso 0.8 1 d . . P . .
N102 N 0.0834(6) 0.7349(2) 0.3752(5) 0.088(3) Uiso 0.8 1 d . . P . .
C103 C 0.4393(8) 0.2763(3) 0.3302(7) 0.099(4) Uiso 0.8 1 d . . P . .
H10D H 0.393846 0.267000 0.335461 0.149 Uiso 0.8 1 calc R U P . .
H10E H 0.478020 0.264484 0.348873 0.149 Uiso 0.8 1 calc R U P . .
H10F H 0.445013 0.279466 0.282649 0.149 Uiso 0.8 1 calc R U P . .
C104 C 0.4407(6) 0.3024(2) 0.3645(5) 0.066(2) Uiso 0.8 1 d . . P . .
N105 N 0.4369(5) 0.3229(2) 0.3900(5) 0.074(2) Uiso 0.8 1 d . . P . .
C106 C 0.2917(7) 0.2953(3) 0.4711(7) 0.087(3) Uiso 0.8 1 d . . P . .
H10G H 0.271601 0.288805 0.427537 0.131 Uiso 0.8 1 calc R U P . .
H10H H 0.304514 0.315033 0.467920 0.131 Uiso 0.8 1 calc R U P . .
H10I H 0.256583 0.293054 0.504325 0.131 Uiso 0.8 1 calc R U P . .
C107 C 0.3548(6) 0.2791(2) 0.4910(5) 0.068(3) Uiso 0.8 1 d . . P . .
N108 N 0.3998(5) 0.2669(2) 0.5065(5) 0.077(2) Uiso 0.8 1 d . . P . .
C109 C 0.4233(7) 0.5322(3) 0.7307(7) 0.075(3) Uiso 0.67 1 d . . P P 1
H10J H 0.399802 0.522615 0.766167 0.113 Uiso 0.67 1 calc R U P Q 1
H10K H 0.469918 0.523825 0.725959 0.113 Uiso 0.67 1 calc R U P R 1
H10L H 0.394303 0.530397 0.688499 0.113 Uiso 0.67 1 calc R U P S 1
C110 C 0.4313(9) 0.5597(4) 0.7465(9) 0.093(4) Uiso 0.67 1 d . . P P 1
N111 N 0.4369(8) 0.5841(3) 0.7610(7) 0.099(4) Uiso 0.67 1 d . . P P 1
C12E C 0.317(2) 0.5030(10) 0.5840(18) 0.112(14) Uiso 0.34 1 d D . P T 1
H12E H 0.286126 0.507915 0.619298 0.168 Uiso 0.34 1 calc R U P U 1
H12F H 0.342696 0.519620 0.570601 0.168 Uiso 0.34 1 calc R U P V 1
H12G H 0.351298 0.488841 0.600660 0.168 Uiso 0.34 1 calc R U P W 1
C13E C 0.2741(12) 0.4919(5) 0.5259(11) 0.059(5) Uiso 0.34 1 d D . P T 1
N14E N 0.2365(14) 0.4836(6) 0.4834(12) 0.084(7) Uiso 0.34 1 d D . P T 1
C12F C 0.249(4) 0.4723(16) 0.491(3) 0.26(5) Uiso 0.33 1 d D . P X 2
H12H H 0.286725 0.463963 0.466845 0.396 Uiso 0.33 1 calc R U P Y 2
H12I H 0.221063 0.457485 0.510596 0.396 Uiso 0.33 1 calc R U P Z 2
H12J H 0.269978 0.484133 0.527214 0.396 Uiso 0.33 1 calc R U P A 2
C13F C 0.2019(16) 0.4895(6) 0.4448(15) 0.081(8) Uiso 0.33 1 d D . P X 2
N14F N 0.1612(15) 0.4964(6) 0.4022(14) 0.102(8) Uiso 0.33 1 d D . P X 2
C12G C 0.3120(19) 0.4965(8) 0.5652(18) 0.088(10) Uiso 0.33 1 d D . P B 3
H12K H 0.312418 0.476250 0.570805 0.132 Uiso 0.33 1 calc R U P C 3
H12L H 0.329073 0.501290 0.521672 0.132 Uiso 0.33 1 calc R U P D 3
H12M H 0.263616 0.503516 0.567826 0.132 Uiso 0.33 1 calc R U P E 3
C13G C 0.3598(16) 0.5097(6) 0.6197(14) 0.084(8) Uiso 0.33 1 d D . P B 3
N14G N 0.386(2) 0.5200(8) 0.6674(16) 0.132(12) Uiso 0.33 1 d D . P B 3
C15E C 0.2002(18) 0.7675(8) 0.4636(17) 0.082(10) Uiso 0.25 1 d D . P F 1
H15A H 0.174810 0.778260 0.427934 0.124 Uiso 0.25 1 calc R U P G 1
H15B H 0.223818 0.751611 0.444252 0.124 Uiso 0.25 1 calc R U P H 1
H15C H 0.166449 0.760860 0.494901 0.124 Uiso 0.25 1 calc R U P I 1
C16E C 0.255(2) 0.7858(7) 0.500(2) 0.126(19) Uiso 0.25 1 d D . P F 1
H16E H 0.287988 0.792851 0.468052 0.151 Uiso 0.25 1 calc R U P J 1
H16F H 0.230607 0.802102 0.518711 0.151 Uiso 0.25 1 calc R U P K 1
O17E O 0.2932(16) 0.7715(8) 0.5524(16) 0.127(16) Uiso 0.25 1 d D . P F 1
C18E C 0.348(2) 0.7552(11) 0.5303(16) 0.093(18) Uiso 0.25 1 d D . P F 1
H18A H 0.375696 0.766182 0.499167 0.112 Uiso 0.25 1 calc R U P L 1
H18B H 0.328419 0.738749 0.505926 0.112 Uiso 0.25 1 calc R U P M 1
C19E C 0.3979(16) 0.7455(7) 0.5895(17) 0.042(8) Uiso 0.25 1 d D . P F 1
H19A H 0.422653 0.761680 0.609920 0.063 Uiso 0.25 1 calc R U P N 1
H19B H 0.432659 0.732347 0.573908 0.063 Uiso 0.25 1 calc R U P O 1
H19C H 0.370006 0.736432 0.622665 0.063 Uiso 0.25 1 calc R U P P 1
C15F C 0.241(3) 0.7945(9) 0.476(2) 0.122(18) Uiso 0.25 1 d D . P Q 2
H15D H 0.200698 0.797786 0.443270 0.183 Uiso 0.25 1 calc R U P R 2
H15E H 0.245564 0.810253 0.506898 0.183 Uiso 0.25 1 calc R U P S 2
H15F H 0.284401 0.792590 0.452539 0.183 Uiso 0.25 1 calc R U P T 2
C16F C 0.2284(14) 0.7685(6) 0.5137(16) 0.064(8) Uiso 0.25 1 d D . P Q 2
H16G H 0.183762 0.770371 0.536432 0.077 Uiso 0.25 1 calc R U P U 2
H16H H 0.222603 0.752706 0.482068 0.077 Uiso 0.25 1 calc R U P V 2
O17F O 0.2851(10) 0.7625(5) 0.5622(10) 0.049(5) Uiso 0.25 1 d D . P Q 2
C18F C 0.3379(16) 0.7486(9) 0.540(2) 0.069(11) Uiso 0.25 1 d D . P Q 2
H18C H 0.346388 0.756010 0.494997 0.082 Uiso 0.25 1 calc R U P W 2
H18D H 0.322671 0.728964 0.533639 0.082 Uiso 0.25 1 calc R U P X 2
C19F C 0.4080(14) 0.7486(12) 0.581(3) 0.09(2) Uiso 0.25 1 d D . P Q 2
H19D H 0.421107 0.767819 0.593058 0.139 Uiso 0.25 1 calc R U P Y 2
H19E H 0.444742 0.740433 0.554965 0.139 Uiso 0.25 1 calc R U P Z 2
H19F H 0.403599 0.737670 0.621661 0.139 Uiso 0.25 1 calc R U P A 2
O120 O 0.2171(4) 0.23855(16) 0.1172(5) 0.086(3) Uani 0.75 1 d . . P . .
O121 O 0.739180 0.402850 1.016810 0.083 Uiso 0.25 1 d . . P . .
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
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
N2A Fe1A N9A 76.2(2) . . ?
N2A Fe1A N19A 72.5(2) . . ?
N2A Fe1A N28A 164.9(2) . . ?
N2A Fe1A N35A 95.2(2) . . ?
N2A Fe1A N45A 117.6(2) . . ?
N9A Fe1A N19A 148.0(2) . . ?
N9A Fe1A N35A 107.15(18) . . ?
N28A Fe1A N9A 115.8(2) . . ?
N28A Fe1A N19A 96.2(2) . . ?
N28A Fe1A N35A 73.1(2) . . ?
N28A Fe1A N45A 74.4(2) . . ?
N35A Fe1A N19A 82.62(19) . . ?
N45A Fe1A N9A 83.46(19) . . ?
N45A Fe1A N19A 104.96(19) . . ?
N45A Fe1A N35A 147.2(2) . . ?
C3A N2A Fe1A 118.9(5) . . ?
C3A N2A C7A 122.2(6) . . ?
C7A N2A Fe1A 118.3(5) . . ?
N2A C3A C4A 122.0(7) . . ?
N2A C3A C8A 116.5(7) . . ?
C4A C3A C8A 121.5(7) . . ?
C3A C4A H4A 122.1 . . ?
C5A C4A C3A 115.9(8) . . ?
C5A C4A H4A 122.1 . . ?
C4A C5A H5A 119.1 . . ?
C6A C5A C4A 121.8(8) . . ?
C6A C5A H5A 119.1 . . ?
C5A C6A H6A 120.7 . . ?
C5A C6A C7A 118.6(8) . . ?
C7A C6A H6A 120.7 . . ?
N2A C7A C18A 114.8(6) . . ?
C6A C7A N2A 119.0(7) . . ?
C6A C7A C18A 125.9(7) . . ?
N9A C8A C3A 113.5(6) . . ?
C17A C8A C3A 125.0(8) . . ?
C17A C8A N9A 121.4(8) . . ?
C8A N9A Fe1A 108.8(4) . . ?
C10A N9A Fe1A 124.4(4) . . ?
C10A N9A C8A 119.8(6) . . ?
N9A C10A C11A 119.5(6) . . ?
N9A C10A C15A 119.8(7) . . ?
C11A C10A C15A 120.7(7) . . ?
C10A C11A H11A 119.5 . . ?
C10A C11A C12A 121.0(8) . . ?
C12A C11A H11A 119.5 . . ?
C11A C12A H12A 120.8 . . ?
C13A C12A C11A 118.4(9) . . ?
C13A C12A H12A 120.8 . . ?
C12A C13A H13A 119.0 . . ?
C12A C13A C14A 122.0(7) . . ?
C14A C13A H13A 119.0 . . ?
C13A C14A H14A 120.4 . . ?
C15A C14A C13A 119.1(8) . . ?
C15A C14A H14A 120.4 . . ?
C14A C15A C10A 118.7(9) . . ?
C14A C15A C16A 124.2(8) . . ?
C16A C15A C10A 117.1(8) . . ?
C15A C16A H16A 119.1 . . ?
C17A C16A C15A 121.9(8) . . ?
C17A C16A H16A 119.1 . . ?
C8A C17A H17A 120.3 . . ?
C16A C17A C8A 119.3(8) . . ?
C16A C17A H17A 120.3 . . ?
N19A C18A C7A 114.3(6) . . ?
N19A C18A C27A 124.5(7) . . ?
C27A C18A C7A 121.2(7) . . ?
C18A N19A Fe1A 110.6(5) . . ?
C18A N19A C20A 119.7(6) . . ?
C20A N19A Fe1A 123.8(4) . . ?
N19A C20A C25A 117.9(7) . . ?
C21A C20A N19A 121.5(6) . . ?
C21A C20A C25A 120.6(7) . . ?
C20A C21A H21A 119.4 . . ?
C22A C21A C20A 121.2(7) . . ?
C22A C21A H21A 119.4 . . ?
C21A C22A H22A 119.9 . . ?
C21A C22A C23A 120.1(8) . . ?
C23A C22A H22A 119.9 . . ?
C22A C23A H23A 120.3 . . ?
C24A C23A C22A 119.4(8) . . ?
C24A C23A H23A 120.3 . . ?
C23A C24A H24A 119.4 . . ?
C23A C24A C25A 121.2(7) . . ?
C25A C24A H24A 119.4 . . ?
C24A C25A C20A 117.3(7) . . ?
C26A C25A C20A 119.6(8) . . ?
C26A C25A C24A 122.9(8) . . ?
C25A C26A H26A 118.8 . . ?
C25A C26A C27A 122.3(8) . . ?
C27A C26A H26A 118.8 . . ?
C18A C27A H27A 122.2 . . ?
C26A C27A C18A 115.6(8) . . ?
C26A C27A H27A 122.2 . . ?
C29A N28A Fe1A 119.1(5) . . ?
C29A N28A C33A 121.7(7) . . ?
C33A N28A Fe1A 118.8(6) . . ?
N28A C29A C30A 120.8(9) . . ?
N28A C29A C34A 115.2(6) . . ?
C30A C29A C34A 124.0(9) . . ?
C29A C30A H30A 122.1 . . ?
C31A C30A C29A 115.9(10) . . ?
C31A C30A H30A 122.1 . . ?
C30A C31A H31A 118.6 . . ?
C32A C31A C30A 122.8(8) . . ?
C32A C31A H31A 118.6 . . ?
C31A C32A H32A 120.9 . . ?
C31A C32A C33A 118.2(9) . . ?
C33A C32A H32A 120.9 . . ?
N28A C33A C32A 120.6(9) . . ?
N28A C33A C44A 114.5(7) . . ?
C32A C33A C44A 124.8(8) . . ?
N35A C34A C29A 114.0(6) . . ?
N35A C34A C43A 122.4(8) . . ?
C43A C34A C29A 123.4(7) . . ?
C34A N35A Fe1A 109.7(5) . . ?
C34A N35A C36A 118.2(6) . . ?
C36A N35A Fe1A 124.5(4) . . ?
N35A C36A C37A 119.4(5) . . ?
N35A C36A C41A 122.4(7) . . ?
C37A C36A C41A 118.2(7) . . ?
C36A C37A H37A 119.8 . . ?
C38A C37A C36A 120.4(7) . . ?
C38A C37A H37A 119.8 . . ?
C37A C38A H38A 119.6 . . ?
C37A C38A C39A 120.9(8) . . ?
C39A C38A H38A 119.6 . . ?
C38A C39A H39A 119.8 . . ?
C40A C39A C38A 120.4(8) . . ?
C40A C39A H39A 119.8 . . ?
C39A C40A H40A 119.1 . . ?
C39A C40A C41A 121.8(7) . . ?
C41A C40A H40A 119.1 . . ?
C40A C41A C36A 118.3(8) . . ?
C40A C41A C42A 126.0(8) . . ?
C42A C41A C36A 115.7(8) . . ?
C41A C42A H42A 119.3 . . ?
C43A C42A C41A 121.4(7) . . ?
C43A C42A H42A 119.3 . . ?
C34A C43A H43A 120.5 . . ?
C42A C43A C34A 119.0(8) . . ?
C42A C43A H43A 120.5 . . ?
N45A C44A C33A 115.0(6) . . ?
N45A C44A C53A 121.7(9) . . ?
C53A C44A C33A 123.2(9) . . ?
C44A N45A Fe1A 113.3(5) . . ?
C44A N45A C46A 119.1(6) . . ?
C46A N45A Fe1A 123.0(4) . . ?
N45A C46A C47A 119.9(6) . . ?
N45A C46A C51A 121.4(9) . . ?
C47A C46A C51A 118.7(9) . . ?
C46A C47A H47A 120.3 . . ?
C48A C47A C46A 119.4(9) . . ?
C48A C47A H47A 120.3 . . ?
C47A C48A H48A 119.3 . . ?
C47A C48A C49A 121.5(12) . . ?
C49A C48A H48A 119.3 . . ?
C48A C49A H49A 119.1 . . ?
C50A C49A C48A 121.8(11) . . ?
C50A C49A H49A 119.1 . . ?
C49A C50A H50A 120.1 . . ?
C49A C50A C51A 119.8(10) . . ?
C51A C50A H50A 120.1 . . ?
C50A C51A C46A 118.7(11) . . ?
C50A C51A C52A 124.7(10) . . ?
C52A C51A C46A 116.6(9) . . ?
C51A C52A H52A 119.5 . . ?
C53A C52A C51A 120.9(8) . . ?
C53A C52A H52A 119.5 . . ?
C44A C53A H53A 120.0 . . ?
C52A C53A C44A 120.0(10) . . ?
C52A C53A H53A 120.0 . . ?
N2B Fe1B N9B 73.44(19) . . ?
N2B Fe1B N19B 73.08(19) . . ?
N2B Fe1B N28B 173.6(3) . . ?
N2B Fe1B N35B 103.3(3) . . ?
N2B Fe1B N45B 112.9(3) . . ?
N2B Fe1B N35E 109.5(3) . . ?
N2B Fe1B N45E 101.2(3) . . ?
N9B Fe1B N19B 146.53(19) . . ?
N9B Fe1B N35B 109.8(3) . . ?
N9B Fe1B N45E 80.4(3) . . ?
N19B Fe1B N45E 106.0(3) . . ?
N28B Fe1B N9B 111.5(3) . . ?
N28B Fe1B N19B 101.9(3) . . ?
N28B Fe1B N35B 71.3(4) . . ?
N28B Fe1B N45B 72.3(4) . . ?
N35B Fe1B N19B 78.3(3) . . ?
N45B Fe1B N9B 84.2(3) . . ?
N45B Fe1B N19B 108.7(3) . . ?
N45B Fe1B N35B 143.6(4) . . ?
N28E Fe1B N2B 173.1(5) . . ?
N28E Fe1B N9B 101.8(5) . . ?
N28E Fe1B N19B 111.5(5) . . ?
N28E Fe1B N35E 76.3(5) . . ?
N28E Fe1B N45E 72.8(5) . . ?
N35E Fe1B N9B 105.1(3) . . ?
N35E Fe1B N19B 86.2(3) . . ?
N35E Fe1B N45E 149.1(3) . . ?
C3B N2B Fe1B 119.6(4) . . ?
C7B N2B Fe1B 120.3(4) . . ?
C7B N2B C3B 120.1(5) . . ?
N2B C3B C4B 120.6(7) . . ?
N2B C3B C8B 114.3(5) . . ?
C4B C3B C8B 125.1(7) . . ?
C3B C4B H4B 120.2 . . ?
C5B C4B C3B 119.6(7) . . ?
C5B C4B H4B 120.2 . . ?
C4B C5B H5B 120.1 . . ?
C4B C5B C6B 119.9(7) . . ?
C6B C5B H5B 120.1 . . ?
C5B C6B H6B 120.7 . . ?
C5B C6B C7B 118.6(7) . . ?
C7B C6B H6B 120.7 . . ?
N2B C7B C6B 121.2(7) . . ?
N2B C7B C18B 114.2(5) . . ?
C6B C7B C18B 124.5(6) . . ?
N9B C8B C3B 114.7(6) . . ?
N9B C8B C17B 122.9(7) . . ?
C17B C8B C3B 122.3(7) . . ?
C8B N9B Fe1B 111.9(4) . . ?
C8B N9B C10B 117.7(6) . . ?
C10B N9B Fe1B 124.8(4) . . ?
N9B C10B C11B 119.3(6) . . ?
N9B C10B C15B 121.7(7) . . ?
C11B C10B C15B 119.1(7) . . ?
C10B C11B H11B 119.4 . . ?
C12B C11B C10B 121.2(8) . . ?
C12B C11B H11B 119.4 . . ?
C11B C12B H12B 120.1 . . ?
C11B C12B C13B 119.7(9) . . ?
C13B C12B H12B 120.1 . . ?
C12B C13B H13B 119.4 . . ?
C14B C13B C12B 121.3(8) . . ?
C14B C13B H13B 119.4 . . ?
C13B C14B H14B 120.4 . . ?
C13B C14B C15B 119.1(8) . . ?
C15B C14B H14B 120.4 . . ?
C10B C15B C14B 119.6(8) . . ?
C16B C15B C10B 118.8(7) . . ?
C16B C15B C14B 121.6(8) . . ?
C15B C16B H16B 120.4 . . ?
C17B C16B C15B 119.1(7) . . ?
C17B C16B H16B 120.4 . . ?
C8B C17B H17B 120.2 . . ?
C16B C17B C8B 119.5(8) . . ?
C16B C17B H17B 120.2 . . ?
N19B C18B C7B 114.9(6) . . ?
N19B C18B C27B 123.5(7) . . ?
C27B C18B C7B 121.5(6) . . ?
C18B N19B Fe1B 111.0(4) . . ?
C18B N19B C20B 117.8(6) . . ?
C20B N19B Fe1B 125.2(4) . . ?
N19B C20B C21B 118.7(6) . . ?
N19B C20B C25B 120.7(7) . . ?
C21B C20B C25B 120.6(7) . . ?
C20B C21B H21B 120.8 . . ?
C20B C21B C22B 118.5(8) . . ?
C22B C21B H21B 120.8 . . ?
C21B C22B H22B 120.5 . . ?
C23B C22B C21B 119.1(8) . . ?
C23B C22B H22B 120.5 . . ?
C22B C23B H23B 118.5 . . ?
C24B C23B C22B 123.0(9) . . ?
C24B C23B H23B 118.5 . . ?
C23B C24B H24B 119.5 . . ?
C23B C24B C25B 121.0(9) . . ?
C25B C24B H24B 119.5 . . ?
C24B C25B C20B 117.7(8) . . ?
C26B C25B C20B 118.4(7) . . ?
C26B C25B C24B 123.8(8) . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B C25B 120.0(7) . . ?
C27B C26B H26B 120.0 . . ?
C18B C27B H27B 120.4 . . ?
C26B C27B C18B 119.2(7) . . ?
C26B C27B H27B 120.4 . . ?
C29B N28B Fe1B 121.2(7) . . ?
C29B N28B C33B 120.3(10) . . ?
C33B N28B Fe1B 118.5(8) . . ?
N28B C29B C30B 121.4(11) . . ?
N28B C29B C34B 113.1(9) . . ?
C30B C29B C34B 125.5(11) . . ?
C29B C30B H30B 120.6 . . ?
C31B C30B C29B 118.7(14) . . ?
C31B C30B H30B 120.6 . . ?
C30B C31B H31B 118.6 . . ?
C30B C31B C32B 122.8(16) . . ?
C32B C31B H31B 118.6 . . ?
C31B C32B H32B 122.0 . . ?
C31B C32B C33B 116.0(13) . . ?
C33B C32B H32B 122.0 . . ?
N28B C33B C32B 120.7(12) . . ?
N28B C33B C44B 113.7(10) . . ?
C32B C33B C44B 125.6(11) . . ?
N35B C34B C29B 115.5(9) . . ?
N35B C34B C43B 124.8(11) . . ?
C43B C34B C29B 119.6(10) . . ?
C34B N35B Fe1B 113.3(7) . . ?
C34B N35B C36B 118.6(10) . . ?
C36B N35B Fe1B 122.8(7) . . ?
N35B C36B C37B 118.1(10) . . ?
N35B C36B C41B 119.0(12) . . ?
C37B C36B C41B 122.9(13) . . ?
C36B C37B H37B 121.6 . . ?
C38B C37B C36B 116.8(14) . . ?
C38B C37B H37B 121.6 . . ?
C37B C38B H38B 119.0 . . ?
C37B C38B C39B 122.0(15) . . ?
C39B C38B H38B 119.0 . . ?
C38B C39B H39B 119.8 . . ?
C40B C39B C38B 120.4(13) . . ?
C40B C39B H39B 119.8 . . ?
C39B C40B H40B 121.0 . . ?
C39B C40B C41B 118.0(13) . . ?
C41B C40B H40B 121.0 . . ?
C36B C41B C40B 119.3(13) . . ?
C36B C41B C42B 120.1(13) . . ?
C40B C41B C42B 120.5(12) . . ?
C41B C42B H42B 120.7 . . ?
C43B C42B C41B 118.7(12) . . ?
C43B C42B H42B 120.7 . . ?
C34B C43B H43B 121.2 . . ?
C42B C43B C34B 117.7(11) . . ?
C42B C43B H43B 121.2 . . ?
N45B C44B C33B 115.9(9) . . ?
N45B C44B C53B 120.9(12) . . ?
C53B C44B C33B 123.2(11) . . ?
C44B N45B Fe1B 113.5(8) . . ?
C44B N45B C46B 120.3(10) . . ?
C46B N45B Fe1B 121.5(7) . . ?
N45B C46B C51B 120.6(10) . . ?
C47B C46B N45B 121.1(10) . . ?
C47B C46B C51B 118.2(11) . . ?
C46B C47B H47B 118.8 . . ?
C46B C47B C48B 122.4(11) . . ?
C48B C47B H47B 118.8 . . ?
C47B C48B H48B 120.8 . . ?
C47B C48B C49B 118.5(13) . . ?
C49B C48B H48B 120.8 . . ?
C48B C49B H49B 119.1 . . ?
C50B C49B C48B 121.8(14) . . ?
C50B C49B H49B 119.1 . . ?
C49B C50B H50B 119.9 . . ?
C49B C50B C51B 120.2(13) . . ?
C51B C50B H50B 119.9 . . ?
C50B C51B C46B 118.8(12) . . ?
C50B C51B C52B 127.2(14) . . ?
C52B C51B C46B 114.0(12) . . ?
C51B C52B H52B 117.7 . . ?
C53B C52B C51B 124.7(15) . . ?
C53B C52B H52B 117.7 . . ?
C44B C53B H53B 120.6 . . ?
C52B C53B C44B 118.8(14) . . ?
C52B C53B H53B 120.6 . . ?
C29E N28E Fe1B 118.2(13) . . ?
C33E N28E Fe1B 120.8(14) . . ?
C33E N28E C29E 120.9(17) . . ?
N28E C29E C34E 113.1(16) . . ?
C30E C29E N28E 124(2) . . ?
C30E C29E C34E 123.2(19) . . ?
C29E C30E H30E 120.3 . . ?
C31E C30E C29E 119(2) . . ?
C31E C30E H30E 120.3 . . ?
C30E C31E H31E 120.2 . . ?
C30E C31E C32E 120(3) . . ?
C32E C31E H31E 120.2 . . ?
C31E C32E H32E 119.7 . . ?
C33E C32E C31E 121(2) . . ?
C33E C32E H32E 119.7 . . ?
N28E C33E C32E 116(2) . . ?
C44E C33E N28E 114.7(16) . . ?
C44E C33E C32E 129.4(19) . . ?
C34E N35E Fe1B 107.4(4) . . ?
C34E N35E C36E 120.0 . . ?
C36E N35E Fe1B 121.0(4) . . ?
N35E C34E C29E 116.0(11) . . ?
N35E C34E C43E 120.0 . . ?
C43E C34E C29E 123.8(11) . . ?
C34E C43E H43E 120.0 . . ?
C42E C43E C34E 120.0 . . ?
C42E C43E H43E 120.0 . . ?
C43E C42E H42E 120.0 . . ?
C41E C42E C43E 120.0 . . ?
C41E C42E H42E 120.0 . . ?
C42E C41E C36E 120.0 . . ?
C42E C41E C40E 120.0 . . ?
C36E C41E C40E 120.0 . . ?
C41E C36E N35E 120.0 . . ?
C37E C36E N35E 120.0 . . ?
C37E C36E C41E 120.0 . . ?
C36E C37E H37E 120.0 . . ?
C36E C37E C38E 120.0 . . ?
C38E C37E H37E 120.0 . . ?
C37E C38E H38E 120.0 . . ?
C39E C38E C37E 120.0 . . ?
C39E C38E H38E 120.0 . . ?
C38E C39E H39E 120.0 . . ?
C38E C39E C40E 120.0 . . ?
C40E C39E H39E 120.0 . . ?
C41E C40E H40E 120.0 . . ?
C39E C40E C41E 120.0 . . ?
C39E C40E H40E 120.0 . . ?
C44E N45E Fe1B 107.0(4) . . ?
C44E N45E C46E 120.0 . . ?
C46E N45E Fe1B 124.5(4) . . ?
C33E C44E N45E 115.1(10) . . ?
C33E C44E C53E 124.8(10) . . ?
N45E C44E C53E 120.0 . . ?
C44E C53E H53E 120.0 . . ?
C44E C53E C52E 120.0 . . ?
C52E C53E H53E 120.0 . . ?
C53E C52E H52E 120.0 . . ?
C51E C52E C53E 120.0 . . ?
C51E C52E H52E 120.0 . . ?
C52E C51E C46E 120.0 . . ?
C52E C51E C50E 120.0 . . ?
C46E C51E C50E 120.0 . . ?
C51E C46E N45E 120.0 . . ?
C47E C46E N45E 120.0 . . ?
C47E C46E C51E 120.0 . . ?
C46E C47E H47E 120.0 . . ?
C46E C47E C48E 120.0 . . ?
C48E C47E H47E 120.0 . . ?
C47E C48E H48E 120.0 . . ?
C47E C48E C49E 120.0 . . ?
C49E C48E H48E 120.0 . . ?
C48E C49E H49E 120.0 . . ?
C50E C49E C48E 120.0 . . ?
C50E C49E H49E 120.0 . . ?
C51E C50E H50E 120.0 . . ?
C49E C50E C51E 120.0 . . ?
C49E C50E H50E 120.0 . . ?
N2C Fe1C N9C 74.58(19) . . ?
N2C Fe1C N19C 73.71(19) . . ?
N2C Fe1C N35C 106.8(2) . . ?
N2C Fe1C N45C 105.0(2) . . ?
N9C Fe1C N19C 148.29(18) . . ?
N9C Fe1C N35C 81.06(19) . . ?
N9C Fe1C N45C 106.42(18) . . ?
N19C Fe1C N35C 107.5(2) . . ?
N28C Fe1C N2C 177.8(2) . . ?
N28C Fe1C N9C 107.60(19) . . ?
N28C Fe1C N19C 104.11(18) . . ?
N28C Fe1C N35C 74.03(19) . . ?
N28C Fe1C N45C 74.19(19) . . ?
N45C Fe1C N19C 82.60(18) . . ?
N45C Fe1C N35C 148.13(19) . . ?
C3C N2C Fe1C 119.5(4) . . ?
C7C N2C Fe1C 119.7(4) . . ?
C7C N2C C3C 120.8(5) . . ?
N2C C3C C4C 121.0(6) . . ?
N2C C3C C8C 113.4(5) . . ?
C4C C3C C8C 125.6(6) . . ?
C3C C4C H4C 120.5 . . ?
C5C C4C C3C 119.1(7) . . ?
C5C C4C H4C 120.5 . . ?
C4C C5C H5C 120.3 . . ?
C4C C5C C6C 119.4(7) . . ?
C6C C5C H5C 120.3 . . ?
C5C C6C H6C 120.5 . . ?
C7C C6C C5C 118.9(7) . . ?
C7C C6C H6C 120.5 . . ?
N2C C7C C6C 120.8(6) . . ?
N2C C7C C18C 114.8(6) . . ?
C6C C7C C18C 124.4(6) . . ?
N9C C8C C3C 115.8(5) . . ?
N9C C8C C17C 123.3(6) . . ?
C17C C8C C3C 120.8(6) . . ?
C8C N9C Fe1C 111.2(4) . . ?
C8C N9C C10C 118.7(5) . . ?
C10C N9C Fe1C 123.5(4) . . ?
N9C C10C C11C 119.4(5) . . ?
N9C C10C C15C 121.9(6) . . ?
C11C C10C C15C 118.7(6) . . ?
C10C C11C H11C 120.0 . . ?
C12C C11C C10C 120.1(6) . . ?
C12C C11C H11C 120.0 . . ?
C11C C12C H12C 119.9 . . ?
C11C C12C C13C 120.2(7) . . ?
C13C C12C H12C 119.9 . . ?
C12C C13C H13C 119.6 . . ?
C14C C13C C12C 120.8(7) . . ?
C14C C13C H13C 119.6 . . ?
C13C C14C H14C 119.6 . . ?
C13C C14C C15C 120.7(7) . . ?
C15C C14C H14C 119.6 . . ?
C10C C15C C16C 116.4(6) . . ?
C14C C15C C10C 119.2(7) . . ?
C14C C15C C16C 124.4(7) . . ?
C15C C16C H16C 119.5 . . ?
C17C C16C C15C 120.9(7) . . ?
C17C C16C H16C 119.5 . . ?
C8C C17C H17C 120.9 . . ?
C16C C17C C8C 118.2(6) . . ?
C16C C17C H17C 120.9 . . ?
N19C C18C C7C 115.8(6) . . ?
N19C C18C C27C 122.6(6) . . ?
C27C C18C C7C 121.6(6) . . ?
C18C N19C Fe1C 111.2(4) . . ?
C18C N19C C20C 118.8(5) . . ?
C20C N19C Fe1C 125.9(4) . . ?
N19C C20C C21C 120.1(6) . . ?
N19C C20C C25C 120.5(6) . . ?
C21C C20C C25C 119.4(6) . . ?
C20C C21C H21C 119.4 . . ?
C22C C21C C20C 121.1(6) . . ?
C22C C21C H21C 119.4 . . ?
C21C C22C H22C 120.2 . . ?
C21C C22C C23C 119.6(7) . . ?
C23C C22C H22C 120.2 . . ?
C22C C23C H23C 119.5 . . ?
C24C C23C C22C 120.9(7) . . ?
C24C C23C H23C 119.5 . . ?
C23C C24C H24C 119.7 . . ?
C23C C24C C25C 120.6(6) . . ?
C25C C24C H24C 119.7 . . ?
C24C C25C C20C 118.2(7) . . ?
C26C C25C C20C 118.6(6) . . ?
C26C C25C C24C 123.1(6) . . ?
C25C C26C H26C 120.2 . . ?
C27C C26C C25C 119.5(7) . . ?
C27C C26C H26C 120.2 . . ?
C18C C27C H27C 120.2 . . ?
C26C C27C C18C 119.6(7) . . ?
C26C C27C H27C 120.2 . . ?
C29C N28C Fe1C 120.2(4) . . ?
C29C N28C C33C 120.3(5) . . ?
C33C N28C Fe1C 119.5(4) . . ?
N28C C29C C30C 121.2(6) . . ?
N28C C29C C34C 113.7(6) . . ?
C30C C29C C34C 125.1(6) . . ?
C29C C30C H30C 120.8 . . ?
C31C C30C C29C 118.5(6) . . ?
C31C C30C H30C 120.8 . . ?
C30C C31C H31C 119.6 . . ?
C32C C31C C30C 120.7(6) . . ?
C32C C31C H31C 119.6 . . ?
C31C C32C H32C 120.9 . . ?
C31C C32C C33C 118.1(6) . . ?
C33C C32C H32C 120.9 . . ?
N28C C33C C32C 121.1(6) . . ?
N28C C33C C44C 114.3(5) . . ?
C32C C33C C44C 124.5(6) . . ?
N35C C34C C29C 116.0(6) . . ?
N35C C34C C43C 123.3(6) . . ?
C43C C34C C29C 120.7(7) . . ?
C34C N35C Fe1C 109.8(4) . . ?
C34C N35C C36C 118.4(7) . . ?
C36C N35C Fe1C 125.3(5) . . ?
N35C C36C C37C 118.6(8) . . ?
N35C C36C C41C 121.7(8) . . ?
C37C C36C C41C 119.8(7) . . ?
C36C C37C H37C 121.3 . . ?
C36C C37C C38C 117.4(11) . . ?
C38C C37C H37C 121.3 . . ?
C37C C38C H38C 119.2 . . ?
C39C C38C C37C 121.6(11) . . ?
C39C C38C H38C 119.2 . . ?
C38C C39C H39C 120.1 . . ?
C40C C39C C38C 119.7(9) . . ?
C40C C39C H39C 120.1 . . ?
C39C C40C H40C 118.5 . . ?
C39C C40C C41C 123.1(12) . . ?
C41C C40C H40C 118.5 . . ?
C36C C41C C42C 117.1(7) . . ?
C40C C41C C36C 118.3(11) . . ?
C40C C41C C42C 124.5(10) . . ?
C41C C42C H42C 119.8 . . ?
C43C C42C C41C 120.5(9) . . ?
C43C C42C H42C 119.8 . . ?
C34C C43C H43C 120.6 . . ?
C42C C43C C34C 118.9(9) . . ?
C42C C43C H43C 120.6 . . ?
N45C C44C C33C 116.2(5) . . ?
N45C C44C C53C 122.2(6) . . ?
C53C C44C C33C 121.5(6) . . ?
C44C N45C Fe1C 110.9(4) . . ?
C44C N45C C46C 117.9(5) . . ?
C46C N45C Fe1C 128.4(4) . . ?
N45C C46C C47C 119.0(5) . . ?
N45C C46C C51C 122.1(6) . . ?
C51C C46C C47C 118.8(6) . . ?
C46C C47C H47C 120.0 . . ?
C48C C47C C46C 120.0(6) . . ?
C48C C47C H47C 120.0 . . ?
C47C C48C H48C 119.4 . . ?
C47C C48C C49C 121.2(7) . . ?
C49C C48C H48C 119.4 . . ?
C48C C49C H49C 120.1 . . ?
C50C C49C C48C 119.8(7) . . ?
C50C C49C H49C 120.1 . . ?
C49C C50C H50C 119.3 . . ?
C49C C50C C51C 121.4(7) . . ?
C51C C50C H50C 119.3 . . ?
C46C C51C C50C 118.7(7) . . ?
C52C C51C C46C 117.6(6) . . ?
C52C C51C C50C 123.6(7) . . ?
C51C C52C H52C 119.7 . . ?
C53C C52C C51C 120.6(6) . . ?
C53C C52C H52C 119.7 . . ?
C44C C53C H53C 120.4 . . ?
C52C C53C C44C 119.2(6) . . ?
C52C C53C H53C 120.4 . . ?
N2D Fe1D N9D 73.4(2) . . ?
N2D Fe1D N19D 74.6(2) . . ?
N2D Fe1D N35D 106.9(2) . . ?
N2D Fe1D N45D 104.8(2) . . ?
N9D Fe1D N19D 147.99(19) . . ?
N9D Fe1D N35D 88.89(18) . . ?
N9D Fe1D N45D 101.61(18) . . ?
N19D Fe1D N35D 100.14(18) . . ?
N19D Fe1D N45D 86.72(18) . . ?
N28D Fe1D N2D 177.6(2) . . ?
N28D Fe1D N9D 108.75(18) . . ?
N28D Fe1D N19D 103.25(18) . . ?
N28D Fe1D N35D 74.34(17) . . ?
N28D Fe1D N45D 73.94(17) . . ?
N35D Fe1D N45D 148.28(16) . . ?
C3D N2D Fe1D 119.2(4) . . ?
C7D N2D Fe1D 119.8(5) . . ?
C7D N2D C3D 121.0(6) . . ?
N2D C3D C4D 120.6(7) . . ?
N2D C3D C8D 115.5(5) . . ?
C4D C3D C8D 123.8(7) . . ?
C3D C4D H4D 120.9 . . ?
C5D C4D C3D 118.3(8) . . ?
C5D C4D H4D 120.9 . . ?
C4D C5D H5D 119.3 . . ?
C4D C5D C6D 121.4(7) . . ?
C6D C5D H5D 119.3 . . ?
C5D C6D H6D 120.7 . . ?
C5D C6D C7D 118.6(7) . . ?
C7D C6D H6D 120.7 . . ?
N2D C7D C6D 120.0(7) . . ?
N2D C7D C18D 114.1(6) . . ?
C6D C7D C18D 125.9(7) . . ?
N9D C8D C3D 114.6(6) . . ?
N9D C8D C17D 122.1(7) . . ?
C17D C8D C3D 123.2(6) . . ?
C8D N9D Fe1D 114.7(4) . . ?
C8D N9D C10D 116.8(6) . . ?
C10D N9D Fe1D 126.3(4) . . ?
N9D C10D C11D 119.0(5) . . ?
N9D C10D C15D 123.2(6) . . ?
C11D C10D C15D 117.7(6) . . ?
C10D C11D H11D 119.8 . . ?
C12D C11D C10D 120.4(6) . . ?
C12D C11D H11D 119.8 . . ?
C11D C12D H12D 119.4 . . ?
C11D C12D C13D 121.2(7) . . ?
C13D C12D H12D 119.4 . . ?
C12D C13D H13D 120.4 . . ?
C14D C13D C12D 119.2(7) . . ?
C14D C13D H13D 120.4 . . ?
C13D C14D H14D 118.7 . . ?
C13D C14D C15D 122.7(7) . . ?
C15D C14D H14D 118.7 . . ?
C14D C15D C10D 118.7(7) . . ?
C16D C15D C10D 116.7(8) . . ?
C16D C15D C14D 124.6(8) . . ?
C15D C16D H16D 119.3 . . ?
C17D C16D C15D 121.5(8) . . ?
C17D C16D H16D 119.3 . . ?
C8D C17D H17D 120.3 . . ?
C16D C17D C8D 119.3(7) . . ?
C16D C17D H17D 120.3 . . ?
N19D C18D C7D 116.9(6) . . ?
N19D C18D C27D 122.5(7) . . ?
C27D C18D C7D 120.6(7) . . ?
C18D N19D Fe1D 110.2(4) . . ?
C20D N19D Fe1D 124.4(4) . . ?
C20D N19D C18D 121.1(6) . . ?
N19D C20D C21D 121.6(6) . . ?
N19D C20D C25D 118.5(7) . . ?
C21D C20D C25D 119.8(7) . . ?
C20D C21D H21D 119.1 . . ?
C22D C21D C20D 121.8(7) . . ?
C22D C21D H21D 119.1 . . ?
C21D C22D H22D 121.3 . . ?
C21D C22D C23D 117.5(9) . . ?
C23D C22D H22D 121.3 . . ?
C22D C23D H23D 119.8 . . ?
C24D C23D C22D 120.3(7) . . ?
C24D C23D H23D 119.8 . . ?
C23D C24D H24D 119.3 . . ?
C25D C24D C23D 121.4(9) . . ?
C25D C24D H24D 119.3 . . ?
C20D C25D C26D 117.0(8) . . ?
C24D C25D C20D 118.4(9) . . ?
C24D C25D C26D 124.6(8) . . ?
C25D C26D H26D 118.9 . . ?
C27D C26D C25D 122.3(7) . . ?
C27D C26D H26D 118.9 . . ?
C18D C27D H27D 121.0 . . ?
C26D C27D C18D 118.0(8) . . ?
C26D C27D H27D 121.0 . . ?
C29D N28D Fe1D 120.2(4) . . ?
C29D N28D C33D 120.3(4) . . ?
C33D N28D Fe1D 119.5(3) . . ?
N28D C29D C30D 122.3(5) . . ?
N28D C29D C34D 114.2(4) . . ?
C30D C29D C34D 123.4(5) . . ?
C29D C30D H30D 121.4 . . ?
C31D C30D C29D 117.2(6) . . ?
C31D C30D H30D 121.4 . . ?
C30D C31D H31D 119.5 . . ?
C32D C31D C30D 121.0(5) . . ?
C32D C31D H31D 119.5 . . ?
C31D C32D H32D 120.5 . . ?
C31D C32D C33D 118.9(6) . . ?
C33D C32D H32D 120.5 . . ?
N28D C33D C32D 120.1(5) . . ?
N28D C33D C44D 114.8(5) . . ?
C32D C33D C44D 125.1(5) . . ?
N35D C34D C29D 115.8(5) . . ?
N35D C34D C43D 123.2(5) . . ?
C43D C34D C29D 121.0(5) . . ?
C34D N35D Fe1D 112.7(4) . . ?
C34D N35D C36D 118.0(5) . . ?
C36D N35D Fe1D 127.5(3) . . ?
N35D C36D C37D 119.7(5) . . ?
N35D C36D C41D 121.7(5) . . ?
C37D C36D C41D 118.6(6) . . ?
C36D C37D H37D 120.1 . . ?
C38D C37D C36D 119.8(6) . . ?
C38D C37D H37D 120.1 . . ?
C37D C38D H38D 119.3 . . ?
C37D C38D C39D 121.4(6) . . ?
C39D C38D H38D 119.3 . . ?
C38D C39D H39D 120.0 . . ?
C40D C39D C38D 119.9(7) . . ?
C40D C39D H39D 120.0 . . ?
C39D C40D H40D 119.4 . . ?
C39D C40D C41D 121.2(7) . . ?
C41D C40D H40D 119.4 . . ?
C40D C41D C36D 118.9(6) . . ?
C42D C41D C36D 117.9(6) . . ?
C42D C41D C40D 123.2(6) . . ?
C41D C42D H42D 120.0 . . ?
C43D C42D C41D 120.1(6) . . ?
C43D C42D H42D 120.0 . . ?
C34D C43D H43D 120.5 . . ?
C42D C43D C34D 119.1(5) . . ?
C42D C43D H43D 120.5 . . ?
N45D C44D C33D 115.1(5) . . ?
N45D C44D C53D 123.6(5) . . ?
C53D C44D C33D 121.3(5) . . ?
C44D N45D Fe1D 112.3(4) . . ?
C44D N45D C46D 118.4(5) . . ?
C46D N45D Fe1D 126.0(4) . . ?
N45D C46D C47D 120.3(5) . . ?
N45D C46D C51D 121.1(5) . . ?
C47D C46D C51D 118.6(5) . . ?
C46D C47D H47D 119.8 . . ?
C48D C47D C46D 120.4(6) . . ?
C48D C47D H47D 119.8 . . ?
C47D C48D H48D 119.3 . . ?
C47D C48D C49D 121.4(6) . . ?
C49D C48D H48D 119.3 . . ?
C48D C49D H49D 119.9 . . ?
C50D C49D C48D 120.3(6) . . ?
C50D C49D H49D 119.9 . . ?
C49D C50D H50D 120.0 . . ?
C49D C50D C51D 119.9(7) . . ?
C51D C50D H50D 120.0 . . ?
C46D C51D C50D 119.3(6) . . ?
C52D C51D C46D 117.6(6) . . ?
C52D C51D C50D 123.0(6) . . ?
C51D C52D H52D 119.6 . . ?
C53D C52D C51D 120.8(6) . . ?
C53D C52D H52D 119.6 . . ?
C44D C53D H53D 120.8 . . ?
C52D C53D C44D 118.4(6) . . ?
C52D C53D H53D 120.8 . . ?
F55 B54 F56 109.1(5) . . ?
F55 B54 F58 109.4(5) . . ?
F56 B54 F58 108.7(6) . . ?
F57 B54 F55 111.0(6) . . ?
F57 B54 F56 108.7(5) . . ?
F57 B54 F58 109.9(5) . . ?
F60A B59 F61A 105.7(8) . . ?
F60A B59 F63A 106.1(9) . . ?
F62A B59 F60A 117.8(11) . . ?
F62A B59 F61A 108.6(10) . . ?
F62A B59 F63A 113.5(11) . . ?
F63A B59 F61A 104.1(9) . . ?
F60B B59 F62B 102.9(9) . . ?
F61B B59 F60B 116.2(10) . . ?
F61B B59 F62B 103.3(9) . . ?
F61B B59 F63B 117.6(10) . . ?
F63B B59 F60B 111.2(10) . . ?
F63B B59 F62B 103.1(9) . . ?
F60C B59 F61C 103.3(9) . . ?
F62C B59 F60C 116.8(11) . . ?
F62C B59 F61C 109.4(11) . . ?
F62C B59 F63C 111.9(11) . . ?
F63C B59 F60C 108.4(10) . . ?
F63C B59 F61C 106.3(9) . . ?
F65 B64 F66 110.7(6) . . ?
F65 B64 F67 110.1(5) . . ?
F65 B64 F68 108.1(5) . . ?
F66 B64 F67 109.8(5) . . ?
F66 B64 F68 108.5(5) . . ?
F67 B64 F68 109.6(5) . . ?
F71A B69A F70 111.4(9) . . ?
F71A B69A F72A 105.6(9) . . ?
F72A B69A F70 111.4(10) . . ?
F73A B69A F70 115.1(9) . . ?
F73A B69A F71A 103.7(11) . . ?
F73A B69A F72A 109.0(9) . . ?
F70 B69B F71B 99.3(13) . . ?
F70 B69B F72B 108.7(16) . . ?
F70 B69B F73B 93.2(12) . . ?
F72B B69B F71B 114.6(14) . . ?
F72B B69B F73B 117.3(15) . . ?
F73B B69B F71B 118.6(16) . . ?
F75A B74A F76A 112.0(14) . . ?
F75A B74A F77A 111.2(14) . . ?
F75A B74A F78A 112.7(14) . . ?
F76A B74A F77A 106.0(13) . . ?
F78A B74A F76A 107.4(12) . . ?
F78A B74A F77A 107.3(14) . . ?
F76B B74A F75B 109.7(16) . . ?
F76B B74A F78B 109.7(16) . . ?
F75B B74A F78B 100.5(12) . . ?
F77B B74A F76B 111.9(16) . . ?
F77B B74A F75B 112.7(16) . . ?
F77B B74A F78B 111.8(16) . . ?
F75C B74C F76C 110.0(15) . . ?
F75C B74C F77C 106.3(14) . . ?
F77C B74C F76C 104.3(14) . . ?
F78C B74C F75C 113.6(15) . . ?
F78C B74C F76C 111.9(15) . . ?
F78C B74C F77C 110.2(15) . . ?
F80 B79 F81 113.1(7) . . ?
F80 B79 F82 111.4(6) . . ?
F80 B79 F83 106.1(6) . . ?
F81 B79 F82 110.3(6) . . ?
F81 B79 F83 108.0(7) . . ?
F82 B79 F83 107.7(6) . . ?
F86 B84 F85 108.5(8) . . ?
F86 B84 F87 108.1(6) . . ?
F87 B84 F85 109.0(6) . . ?
F88 B84 F85 110.1(6) . . ?
F88 B84 F86 110.6(6) . . ?
F88 B84 F87 110.6(8) . . ?
F91 B89 F90 111.0(6) . . ?
F92 B89 F90 108.1(5) . . ?
F92 B89 F91 110.4(5) . . ?
F92 B89 F93 108.6(6) . . ?
F93 B89 F90 109.2(6) . . ?
F93 B89 F91 109.5(5) . . ?
H94A C94 H94A 180.0 . 3_565 ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 3_565 3_565 ?
H94A C94 H94B 70.5 . 3_565 ?
H94A C94 H94C 70.5 . 3_565 ?
H94A C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 3_565 3_565 ?
H94B C94 H94A 70.5 . 3_565 ?
H94B C94 H94B 180.0 . 3_565 ?
H94B C94 H94C 109.5 3_565 3_565 ?
H94B C94 H94C 70.5 . 3_565 ?
H94B C94 H94C 109.5 . . ?
H94C C94 H94A 70.5 . 3_565 ?
H94C C94 H94B 70.5 . 3_565 ?
H94C C94 H94C 180.0 . 3_565 ?
C95 C94 H94A 70.5(5) . 3_565 ?
C95 C94 H94A 109.5 . . ?
C95 C94 H94B 109.5 . . ?
C95 C94 H94B 70.5(6) . 3_565 ?
C95 C94 H94C 70.5(6) . 3_565 ?
C95 C94 H94C 109.5 . . ?
C94 C95 H94A 37.9(5) . 3_565 ?
C94 C95 H94B 37.9(5) . 3_565 ?
C94 C95 H94C 37.9(5) . 3_565 ?
H94A C95 H94B 64.2 3_565 3_565 ?
H94A C95 H94C 64.2 3_565 3_565 ?
H94B C95 H94C 64.2 3_565 3_565 ?
N96 C95 C94 178.1(17) . . ?
N96 C95 H94A 141.2(16) . 3_565 ?
N96 C95 H94B 141.1(18) . 3_565 ?
N96 C95 H94C 144.1(16) . 3_565 ?
H97A C97A H97B 109.5 . . ?
H97A C97A H97C 109.5 . . ?
H97B C97A H97C 109.5 . . ?
C98A C97A H97A 109.5 . . ?
C98A C97A H97B 109.5 . . ?
C98A C97A H97C 109.5 . . ?
N99A C98A C97A 176.9(16) . . ?
H97D C97B H97E 109.5 . . ?
H97D C97B H97F 109.5 . . ?
H97E C97B H97F 109.5 . . ?
C98B C97B H97D 109.5 . . ?
C98B C97B H97E 109.5 . . ?
C98B C97B H97F 109.5 . . ?
N99B C98B C97B 176(3) . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C101 C100 H10A 109.5 . . ?
C101 C100 H10B 109.5 . . ?
C101 C100 H10C 109.5 . . ?
N102 C101 C100 178.5(14) . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C104 C103 H10D 109.5 . . ?
C104 C103 H10E 109.5 . . ?
C104 C103 H10F 109.5 . . ?
N105 C104 C103 175.1(13) . . ?
H10G C106 H10H 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C107 C106 H10G 109.5 . . ?
C107 C106 H10H 109.5 . . ?
C107 C106 H10I 109.5 . . ?
N108 C107 C106 178.3(14) . . ?
H10J C109 H10K 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C110 C109 H10J 109.5 . . ?
C110 C109 H10K 109.5 . . ?
C110 C109 H10L 109.5 . . ?
N111 C110 C109 178.6(19) . . ?
H12E C12E H12F 109.5 . . ?
H12E C12E H12G 109.5 . . ?
H12F C12E H12G 109.5 . . ?
C13E C12E H12E 109.5 . . ?
C13E C12E H12F 109.5 . . ?
C13E C12E H12G 109.5 . . ?
N14E C13E C12E 175(3) . . ?
H12H C12F H12I 109.5 . . ?
H12H C12F H12J 109.5 . . ?
H12I C12F H12J 109.5 . . ?
C13F C12F H12H 109.5 . . ?
C13F C12F H12I 109.5 . . ?
C13F C12F H12J 109.5 . . ?
N14F C13F C12F 163(4) . . ?
H12K C12G H12L 109.5 . . ?
H12K C12G H12M 109.5 . . ?
H12L C12G H12M 109.5 . . ?
C13G C12G H12K 109.5 . . ?
C13G C12G H12L 109.5 . . ?
C13G C12G H12M 109.5 . . ?
N14G C13G C12G 168(4) . . ?
H15A C15E H15B 109.5 . . ?
H15A C15E H15C 109.5 . . ?
H15B C15E H15C 109.5 . . ?
C16E C15E H15A 109.5 . . ?
C16E C15E H15B 109.5 . . ?
C16E C15E H15C 109.5 . . ?
C15E C16E H16E 109.2 . . ?
C15E C16E H16F 109.2 . . ?
H16E C16E H16F 107.9 . . ?
O17E C16E C15E 112(2) . . ?
O17E C16E H16E 109.2 . . ?
O17E C16E H16F 109.2 . . ?
C18E O17E C16E 113(2) . . ?
O17E C18E H18A 109.5 . . ?
O17E C18E H18B 109.5 . . ?
O17E C18E C19E 110.5(19) . . ?
H18A C18E H18B 108.1 . . ?
C19E C18E H18A 109.5 . . ?
C19E C18E H18B 109.5 . . ?
C18E C19E H19A 109.5 . . ?
C18E C19E H19B 109.5 . . ?
C18E C19E H19C 109.5 . . ?
H19A C19E H19B 109.5 . . ?
H19A C19E H19C 109.5 . . ?
H19B C19E H19C 109.5 . . ?
H15D C15F H15E 109.5 . . ?
H15D C15F H15F 109.5 . . ?
H15E C15F H15F 109.5 . . ?
C16F C15F H15D 109.5 . . ?
C16F C15F H15E 109.5 . . ?
C16F C15F H15F 109.5 . . ?
C15F C16F H16G 109.1 . . ?
C15F C16F H16H 109.1 . . ?
H16G C16F H16H 107.9 . . ?
O17F C16F C15F 112(2) . . ?
O17F C16F H16G 109.1 . . ?
O17F C16F H16H 109.1 . . ?
C18F O17F C16F 115(2) . . ?
O17F C18F H18C 107.8 . . ?
O17F C18F H18D 107.8 . . ?
O17F C18F C19F 118(3) . . ?
H18C C18F H18D 107.1 . . ?
C19F C18F H18C 107.8 . . ?
C19F C18F H18D 107.8 . . ?
C18F C19F H19D 109.5 . . ?
C18F C19F H19E 109.5 . . ?
C18F C19F H19F 109.5 . . ?
H19D C19F H19E 109.5 . . ?
H19D C19F H19F 109.5 . . ?
H19E C19F H19F 109.5 . . ?
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
Fe1A N2A 2.073(6) . ?
Fe1A N9A 2.234(5) . ?
Fe1A N19A 2.319(6) . ?
Fe1A N28A 2.102(6) . ?
Fe1A N35A 2.315(5) . ?
Fe1A N45A 2.221(5) . ?
N2A C3A 1.287(9) . ?
N2A C7A 1.389(9) . ?
C3A C4A 1.419(11) . ?
C3A C8A 1.468(11) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.409(13) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.370(12) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.385(10) . ?
C7A C18A 1.462(11) . ?
C8A N9A 1.404(9) . ?
C8A C17A 1.365(10) . ?
N9A C10A 1.337(9) . ?
C10A C11A 1.368(11) . ?
C10A C15A 1.458(10) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.415(10) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.378(13) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.444(14) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.371(12) . ?
C15A C16A 1.396(13) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.355(12) . ?
C17A H17A 0.9500 . ?
C18A N19A 1.310(9) . ?
C18A C27A 1.437(10) . ?
N19A C20A 1.405(9) . ?
C20A C21A 1.364(11) . ?
C20A C25A 1.448(10) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.363(11) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.420(12) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.385(13) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.399(12) . ?
C25A C26A 1.362(12) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.383(13) . ?
C27A H27A 0.9500 . ?
N28A C29A 1.336(10) . ?
N28A C33A 1.337(9) . ?
C29A C30A 1.406(11) . ?
C29A C34A 1.491(12) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.399(16) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.346(15) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.383(11) . ?
C33A C44A 1.475(13) . ?
C34A N35A 1.340(8) . ?
C34A C43A 1.408(11) . ?
N35A C36A 1.363(8) . ?
C36A C37A 1.411(9) . ?
C36A C41A 1.429(9) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.357(9) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.401(11) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.322(13) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.411(13) . ?
C41A C42A 1.418(14) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.345(14) . ?
C43A H43A 0.9500 . ?
C44A N45A 1.326(10) . ?
C44A C53A 1.422(11) . ?
N45A C46A 1.367(10) . ?
C46A C47A 1.400(13) . ?
C46A C51A 1.435(10) . ?
C47A H47A 0.9500 . ?
C47A C48A 1.343(12) . ?
C48A H48A 0.9500 . ?
C48A C49A 1.390(17) . ?
C49A H49A 0.9500 . ?
C49A C50A 1.317(19) . ?
C50A H50A 0.9500 . ?
C50A C51A 1.410(17) . ?
C51A C52A 1.414(17) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.324(18) . ?
C53A H53A 0.9500 . ?
Fe1B N2B 2.100(5) . ?
Fe1B N9B 2.271(5) . ?
Fe1B N19B 2.299(5) . ?
Fe1B N28B 2.148(9) . ?
Fe1B N35B 2.287(9) . ?
Fe1B N45B 2.252(9) . ?
Fe1B N28E 2.049(15) . ?
Fe1B N35E 2.235(10) . ?
Fe1B N45E 2.335(8) . ?
N2B C3B 1.353(8) . ?
N2B C7B 1.333(8) . ?
C3B C4B 1.388(9) . ?
C3B C8B 1.477(10) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.369(12) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.375(12) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.403(9) . ?
C7B C18B 1.486(10) . ?
C8B N9B 1.340(8) . ?
C8B C17B 1.402(10) . ?
N9B C10B 1.372(8) . ?
C10B C11B 1.405(10) . ?
C10B C15B 1.409(10) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.366(10) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.406(14) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.374(15) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.429(12) . ?
C15B C16B 1.395(13) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.364(12) . ?
C17B H17B 0.9500 . ?
C18B N19B 1.324(8) . ?
C18B C27B 1.406(10) . ?
N19B C20B 1.378(9) . ?
C20B C21B 1.397(10) . ?
C20B C25B 1.428(10) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.421(11) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.390(13) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.314(13) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.418(12) . ?
C25B C26B 1.390(12) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.347(12) . ?
C27B H27B 0.9500 . ?
N28B C29B 1.327(16) . ?
N28B C33B 1.359(14) . ?
C29B C30B 1.389(16) . ?
C29B C34B 1.474(15) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.36(2) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.36(2) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.443(18) . ?
C33B C44B 1.455(16) . ?
C34B N35B 1.317(12) . ?
C34B C43B 1.417(16) . ?
N35B C36B 1.410(17) . ?
C36B C37B 1.42(2) . ?
C36B C41B 1.419(16) . ?
C37B H37B 0.9500 . ?
C37B C38B 1.361(17) . ?
C38B H38B 0.9500 . ?
C38B C39B 1.459(19) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.396(19) . ?
C40B H40B 0.9500 . ?
C40B C41B 1.421(19) . ?
C41B C42B 1.424(18) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.394(19) . ?
C43B H43B 0.9500 . ?
C44B N45B 1.305(15) . ?
C44B C53B 1.447(17) . ?
N45B C46B 1.380(14) . ?
C46B C47B 1.367(17) . ?
C46B C51B 1.458(17) . ?
C47B H47B 0.9500 . ?
C47B C48B 1.390(17) . ?
C48B H48B 0.9500 . ?
C48B C49B 1.398(19) . ?
C49B H49B 0.9500 . ?
C49B C50B 1.36(2) . ?
C50B H50B 0.9500 . ?
C50B C51B 1.400(19) . ?
C51B C52B 1.41(2) . ?
C52B H52B 0.9500 . ?
C52B C53B 1.29(2) . ?
C53B H53B 0.9500 . ?
N28E C29E 1.39(3) . ?
N28E C33E 1.38(3) . ?
C29E C30E 1.37(3) . ?
C29E C34E 1.45(2) . ?
C30E H30E 0.9500 . ?
C30E C31E 1.29(4) . ?
C31E H31E 0.9500 . ?
C31E C32E 1.50(4) . ?
C32E H32E 0.9500 . ?
C32E C33E 1.41(3) . ?
C33E C44E 1.37(3) . ?
N35E C34E 1.3900 . ?
N35E C36E 1.3900 . ?
C34E C43E 1.3900 . ?
C43E H43E 0.9500 . ?
C43E C42E 1.3900 . ?
C42E H42E 0.9500 . ?
C42E C41E 1.3900 . ?
C41E C36E 1.3900 . ?
C41E C40E 1.3900 . ?
C36E C37E 1.3900 . ?
C37E H37E 0.9500 . ?
C37E C38E 1.3900 . ?
C38E H38E 0.9500 . ?
C38E C39E 1.3900 . ?
C39E H39E 0.9500 . ?
C39E C40E 1.3900 . ?
C40E H40E 0.9500 . ?
N45E C44E 1.3900 . ?
N45E C46E 1.3900 . ?
C44E C53E 1.3900 . ?
C53E H53E 0.9500 . ?
C53E C52E 1.3900 . ?
C52E H52E 0.9500 . ?
C52E C51E 1.3900 . ?
C51E C46E 1.3900 . ?
C51E C50E 1.3900 . ?
C46E C47E 1.3900 . ?
C47E H47E 0.9500 . ?
C47E C48E 1.3900 . ?
C48E H48E 0.9500 . ?
C48E C49E 1.3900 . ?
C49E H49E 0.9500 . ?
C49E C50E 1.3900 . ?
C50E H50E 0.9500 . ?
Fe1C N2C 2.088(5) . ?
Fe1C N9C 2.252(5) . ?
Fe1C N19C 2.280(5) . ?
Fe1C N28C 2.088(5) . ?
Fe1C N35C 2.298(6) . ?
Fe1C N45C 2.265(5) . ?
N2C C3C 1.338(8) . ?
N2C C7C 1.334(8) . ?
C3C C4C 1.386(9) . ?
C3C C8C 1.494(9) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.372(11) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.392(11) . ?
C6C H6C 0.9500 . ?
C6C C7C 1.385(10) . ?
C7C C18C 1.469(9) . ?
C8C N9C 1.319(8) . ?
C8C C17C 1.414(9) . ?
N9C C10C 1.363(8) . ?
C10C C11C 1.415(9) . ?
C10C C15C 1.419(9) . ?
C11C H11C 0.9500 . ?
C11C C12C 1.367(9) . ?
C12C H12C 0.9500 . ?
C12C C13C 1.413(10) . ?
C13C H13C 0.9500 . ?
C13C C14C 1.339(11) . ?
C14C H14C 0.9500 . ?
C14C C15C 1.410(11) . ?
C15C C16C 1.425(11) . ?
C16C H16C 0.9500 . ?
C16C C17C 1.349(11) . ?
C17C H17C 0.9500 . ?
C18C N19C 1.326(8) . ?
C18C C27C 1.415(9) . ?
N19C C20C 1.383(8) . ?
C20C C21C 1.395(9) . ?
C20C C25C 1.424(9) . ?
C21C H21C 0.9500 . ?
C21C C22C 1.377(9) . ?
C22C H22C 0.9500 . ?
C22C C23C 1.400(10) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.363(11) . ?
C24C H24C 0.9500 . ?
C24C C25C 1.422(10) . ?
C25C C26C 1.405(10) . ?
C26C H26C 0.9500 . ?
C26C C27C 1.357(10) . ?
C27C H27C 0.9500 . ?
N28C C29C 1.342(8) . ?
N28C C33C 1.343(8) . ?
C29C C30C 1.386(9) . ?
C29C C34C 1.481(9) . ?
C30C H30C 0.9500 . ?
C30C C31C 1.377(10) . ?
C31C H31C 0.9500 . ?
C31C C32C 1.376(10) . ?
C32C H32C 0.9500 . ?
C32C C33C 1.395(8) . ?
C33C C44C 1.472(9) . ?
C34C N35C 1.330(9) . ?
C34C C43C 1.414(10) . ?
N35C C36C 1.385(9) . ?
C36C C37C 1.406(13) . ?
C36C C41C 1.418(13) . ?
C37C H37C 0.9500 . ?
C37C C38C 1.410(12) . ?
C38C H38C 0.9500 . ?
C38C C39C 1.406(19) . ?
C39C H39C 0.9500 . ?
C39C C40C 1.292(19) . ?
C40C H40C 0.9500 . ?
C40C C41C 1.409(12) . ?
C41C C42C 1.430(15) . ?
C42C H42C 0.9500 . ?
C42C C43C 1.355(11) . ?
C43C H43C 0.9500 . ?
C44C N45C 1.347(8) . ?
C44C C53C 1.412(9) . ?
N45C C46C 1.374(8) . ?
C46C C47C 1.422(9) . ?
C46C C51C 1.415(9) . ?
C47C H47C 0.9500 . ?
C47C C48C 1.367(10) . ?
C48C H48C 0.9500 . ?
C48C C49C 1.402(10) . ?
C49C H49C 0.9500 . ?
C49C C50C 1.350(11) . ?
C50C H50C 0.9500 . ?
C50C C51C 1.422(11) . ?
C51C C52C 1.394(10) . ?
C52C H52C 0.9500 . ?
C52C C53C 1.360(10) . ?
C53C H53C 0.9500 . ?
Fe1D N2D 2.114(5) . ?
Fe1D N9D 2.249(5) . ?
Fe1D N19D 2.252(5) . ?
Fe1D N28D 2.099(4) . ?
Fe1D N35D 2.252(5) . ?
Fe1D N45D 2.286(5) . ?
N2D C3D 1.357(9) . ?
N2D C7D 1.316(9) . ?
C3D C4D 1.398(9) . ?
C3D C8D 1.456(11) . ?
C4D H4D 0.9500 . ?
C4D C5D 1.341(12) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.374(12) . ?
C6D H6D 0.9500 . ?
C6D C7D 1.407(10) . ?
C7D C18D 1.473(11) . ?
C8D N9D 1.341(8) . ?
C8D C17D 1.444(10) . ?
N9D C10D 1.376(8) . ?
C10D C11D 1.390(9) . ?
C10D C15D 1.430(9) . ?
C11D H11D 0.9500 . ?
C11D C12D 1.382(9) . ?
C12D H12D 0.9500 . ?
C12D C13D 1.395(11) . ?
C13D H13D 0.9500 . ?
C13D C14D 1.315(12) . ?
C14D H14D 0.9500 . ?
C14D C15D 1.406(11) . ?
C15D C16D 1.389(12) . ?
C16D H16D 0.9500 . ?
C16D C17D 1.329(12) . ?
C17D H17D 0.9500 . ?
C18D N19D 1.361(8) . ?
C18D C27D 1.370(10) . ?
N19D C20D 1.355(9) . ?
C20D C21D 1.412(10) . ?
C20D C25D 1.426(10) . ?
C21D H21D 0.9500 . ?
C21D C22D 1.366(9) . ?
C22D H22D 0.9500 . ?
C22D C23D 1.448(13) . ?
C23D H23D 0.9500 . ?
C23D C24D 1.394(15) . ?
C24D H24D 0.9500 . ?
C24D C25D 1.375(12) . ?
C25D C26D 1.435(12) . ?
C26D H26D 0.9500 . ?
C26D C27D 1.331(12) . ?
C27D H27D 0.9500 . ?
N28D C29D 1.328(7) . ?
N28D C33D 1.362(7) . ?
C29D C30D 1.389(8) . ?
C29D C34D 1.495(8) . ?
C30D H30D 0.9500 . ?
C30D C31D 1.382(9) . ?
C31D H31D 0.9500 . ?
C31D C32D 1.376(9) . ?
C32D H32D 0.9500 . ?
C32D C33D 1.383(8) . ?
C33D C44D 1.480(8) . ?
C34D N35D 1.340(7) . ?
C34D C43D 1.398(8) . ?
N35D C36D 1.369(8) . ?
C36D C37D 1.421(8) . ?
C36D C41D 1.423(9) . ?
C37D H37D 0.9500 . ?
C37D C38D 1.360(9) . ?
C38D H38D 0.9500 . ?
C38D C39D 1.410(10) . ?
C39D H39D 0.9500 . ?
C39D C40D 1.343(10) . ?
C40D H40D 0.9500 . ?
C40D C41D 1.417(9) . ?
C41D C42D 1.398(9) . ?
C42D H42D 0.9500 . ?
C42D C43D 1.366(9) . ?
C43D H43D 0.9500 . ?
C44D N45D 1.337(7) . ?
C44D C53D 1.391(9) . ?
N45D C46D 1.369(7) . ?
C46D C47D 1.405(8) . ?
C46D C51D 1.415(9) . ?
C47D H47D 0.9500 . ?
C47D C48D 1.363(8) . ?
C48D H48D 0.9500 . ?
C48D C49D 1.394(10) . ?
C49D H49D 0.9500 . ?
C49D C50D 1.356(10) . ?
C50D H50D 0.9500 . ?
C50D C51D 1.429(9) . ?
C51D C52D 1.407(10) . ?
C52D H52D 0.9500 . ?
C52D C53D 1.356(9) . ?
C53D H53D 0.9500 . ?
B54 F55 1.387(7) . ?
B54 F56 1.401(8) . ?
B54 F57 1.376(8) . ?
B54 F58 1.401(8) . ?
B59 F60A 1.405(11) . ?
B59 F61A 1.453(12) . ?
B59 F62A 1.318(12) . ?
B59 F63A 1.423(12) . ?
B59 F60B 1.366(13) . ?
B59 F61B 1.327(12) . ?
B59 F62B 1.494(12) . ?
B59 F63B 1.353(12) . ?
B59 F60C 1.398(12) . ?
B59 F61C 1.467(12) . ?
B59 F62C 1.326(13) . ?
B59 F63C 1.376(12) . ?
B64 F65 1.376(8) . ?
B64 F66 1.384(8) . ?
B64 F67 1.389(8) . ?
B64 F68 1.399(8) . ?
F70 B69A 1.434(13) . ?
F70 B69B 1.331(18) . ?
B69A F71A 1.407(12) . ?
B69A F72A 1.432(13) . ?
B69A F73A 1.363(13) . ?
B69B F71B 1.378(17) . ?
B69B F72B 1.356(17) . ?
B69B F73B 1.368(17) . ?
B74A F75A 1.344(15) . ?
B74A F76A 1.398(15) . ?
B74A F77A 1.408(16) . ?
B74A F78A 1.394(15) . ?
B74A F76B 1.377(17) . ?
B74A F75B 1.398(15) . ?
B74A F77B 1.360(17) . ?
B74A F78B 1.414(16) . ?
B74C F75C 1.375(16) . ?
B74C F76C 1.406(17) . ?
B74C F77C 1.386(17) . ?
B74C F78C 1.375(16) . ?
B79 F80 1.338(9) . ?
B79 F81 1.359(9) . ?
B79 F82 1.393(8) . ?
B79 F83 1.413(10) . ?
B84 F85 1.398(9) . ?
B84 F86 1.378(10) . ?
B84 F87 1.386(11) . ?
B84 F88 1.366(9) . ?
B89 F90 1.387(8) . ?
B89 F91 1.382(7) . ?
B89 F92 1.380(8) . ?
B89 F93 1.382(8) . ?
C94 H94A 0.9800 3_565 ?
C94 H94A 0.9800 . ?
C94 H94B 0.9799 3_565 ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C94 H94C 0.9800 3_565 ?
C94 C95 1.51(2) . ?
C95 N96 1.16(2) . ?
C97A H97A 0.9800 . ?
C97A H97B 0.9800 . ?
C97A H97C 0.9800 . ?
C97A C98A 1.487(13) . ?
C98A N99A 1.139(13) . ?
C97B H97D 0.9800 . ?
C97B H97E 0.9800 . ?
C97B H97F 0.9800 . ?
C97B C98B 1.461(16) . ?
C98B N99B 1.155(16) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C100 C101 1.518(17) . ?
C101 N102 1.148(15) . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C103 C104 1.429(17) . ?
C104 N105 1.116(13) . ?
C106 H10G 0.9800 . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C106 C107 1.458(16) . ?
C107 N108 1.061(13) . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C109 C110 1.37(2) . ?
C110 N111 1.21(2) . ?
C12E H12E 0.9800 . ?
C12E H12F 0.9800 . ?
C12E H12G 0.9800 . ?
C12E C13E 1.476(16) . ?
C13E N14E 1.144(15) . ?
C12F H12H 0.9800 . ?
C12F H12I 0.9800 . ?
C12F H12J 0.9800 . ?
C12F C13F 1.495(17) . ?
C13F N14F 1.158(16) . ?
C12G H12K 0.9800 . ?
C12G H12L 0.9800 . ?
C12G H12M 0.9800 . ?
C12G C13G 1.508(16) . ?
C13G N14G 1.157(16) . ?
C15E H15A 0.9800 . ?
C15E H15B 0.9800 . ?
C15E H15C 0.9800 . ?
C15E C16E 1.50(2) . ?
C16E H16E 0.9900 . ?
C16E H16F 0.9900 . ?
C16E O17E 1.417(19) . ?
O17E C18E 1.40(2) . ?
C18E H18A 0.9900 . ?
C18E H18B 0.9900 . ?
C18E C19E 1.533(19) . ?
C19E H19A 0.9800 . ?
C19E H19B 0.9800 . ?
C19E H19C 0.9800 . ?
C15F H15D 0.9800 . ?
C15F H15E 0.9800 . ?
C15F H15F 0.9800 . ?
C15F C16F 1.490(19) . ?
C16F H16G 0.9900 . ?
C16F H16H 0.9900 . ?
C16F O17F 1.43(3) . ?
O17F C18F 1.31(3) . ?
C18F H18C 0.9900 . ?
C18F H18D 0.9900 . ?
C18F C19F 1.514(19) . ?
C19F H19D 0.9800 . ?
C19F H19E 0.9800 . ?
C19F H19F 0.9800 . ?
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
Fe1A N2A C3A C4A -167.6(6) . . . . ?
Fe1A N2A C3A C8A 10.7(8) . . . . ?
Fe1A N2A C7A C6A 162.8(6) . . . . ?
Fe1A N2A C7A C18A -10.7(8) . . . . ?
Fe1A N9A C10A C11A -38.4(8) . . . . ?
Fe1A N9A C10A C15A 140.3(5) . . . . ?
Fe1A N19A C20A C21A -33.7(9) . . . . ?
Fe1A N19A C20A C25A 144.4(6) . . . . ?
Fe1A N28A C29A C30A 174.1(6) . . . . ?
Fe1A N28A C29A C34A -6.7(9) . . . . ?
Fe1A N28A C33A C32A -173.9(6) . . . . ?
Fe1A N28A C33A C44A 3.6(8) . . . . ?
Fe1A N35A C36A C37A -42.4(8) . . . . ?
Fe1A N35A C36A C41A 135.6(6) . . . . ?
Fe1A N45A C46A C47A -29.1(8) . . . . ?
Fe1A N45A C46A C51A 148.7(5) . . . . ?
N2A C3A C4A C5A 0.4(12) . . . . ?
N2A C3A C8A N9A -25.8(9) . . . . ?
N2A C3A C8A C17A 151.4(7) . . . . ?
N2A C7A C18A N19A -15.6(9) . . . . ?
N2A C7A C18A C27A 167.8(7) . . . . ?
C3A N2A C7A C6A -7.4(11) . . . . ?
C3A N2A C7A C18A 179.1(6) . . . . ?
C3A C4A C5A C6A 1.8(14) . . . . ?
C3A C8A N9A Fe1A 26.3(7) . . . . ?
C3A C8A N9A C10A 178.2(6) . . . . ?
C3A C8A C17A C16A -170.8(7) . . . . ?
C4A C3A C8A N9A 152.5(7) . . . . ?
C4A C3A C8A C17A -30.3(11) . . . . ?
C4A C5A C6A C7A -6.6(14) . . . . ?
C5A C6A C7A N2A 9.2(12) . . . . ?
C5A C6A C7A C18A -178.1(8) . . . . ?
C6A C7A C18A N19A 171.4(7) . . . . ?
C6A C7A C18A C27A -5.1(12) . . . . ?
C7A N2A C3A C4A 2.5(11) . . . . ?
C7A N2A C3A C8A -179.2(6) . . . . ?
C7A C18A N19A Fe1A 30.7(8) . . . . ?
C7A C18A N19A C20A -175.3(6) . . . . ?
C7A C18A C27A C26A 180.0(8) . . . . ?
C8A C3A C4A C5A -177.9(8) . . . . ?
C8A N9A C10A C11A 174.3(6) . . . . ?
C8A N9A C10A C15A -7.1(9) . . . . ?
N9A C8A C17A C16A 6.2(12) . . . . ?
N9A C10A C11A C12A 176.2(6) . . . . ?
N9A C10A C15A C14A -174.6(7) . . . . ?
N9A C10A C15A C16A 6.4(10) . . . . ?
C10A C11A C12A C13A -0.1(11) . . . . ?
C10A C15A C16A C17A 0.7(12) . . . . ?
C11A C10A C15A C14A 4.0(10) . . . . ?
C11A C10A C15A C16A -175.0(7) . . . . ?
C11A C12A C13A C14A 1.1(12) . . . . ?
C12A C13A C14A C15A 0.5(12) . . . . ?
C13A C14A C15A C10A -3.0(11) . . . . ?
C13A C14A C15A C16A 176.0(8) . . . . ?
C14A C15A C16A C17A -178.2(8) . . . . ?
C15A C10A C11A C12A -2.4(10) . . . . ?
C15A C16A C17A C8A -6.8(13) . . . . ?
C17A C8A N9A Fe1A -151.1(6) . . . . ?
C17A C8A N9A C10A 0.8(10) . . . . ?
C18A N19A C20A C21A 175.9(7) . . . . ?
C18A N19A C20A C25A -6.0(10) . . . . ?
N19A C18A C27A C26A 3.8(13) . . . . ?
N19A C20A C21A C22A 176.7(8) . . . . ?
N19A C20A C25A C24A -179.0(8) . . . . ?
N19A C20A C25A C26A 6.0(12) . . . . ?
C20A C21A C22A C23A 0.8(15) . . . . ?
C20A C25A C26A C27A -1.0(15) . . . . ?
C21A C20A C25A C24A -0.8(13) . . . . ?
C21A C20A C25A C26A -175.9(9) . . . . ?
C21A C22A C23A C24A 1.9(16) . . . . ?
C22A C23A C24A C25A -4.2(17) . . . . ?
C23A C24A C25A C20A 3.6(16) . . . . ?
C23A C24A C25A C26A 178.4(11) . . . . ?
C24A C25A C26A C27A -175.8(10) . . . . ?
C25A C20A C21A C22A -1.3(13) . . . . ?
C25A C26A C27A C18A -3.7(14) . . . . ?
C27A C18A N19A Fe1A -152.9(7) . . . . ?
C27A C18A N19A C20A 1.1(11) . . . . ?
N28A C29A C30A C31A -0.8(13) . . . . ?
N28A C29A C34A N35A -18.2(10) . . . . ?
N28A C29A C34A C43A 157.1(8) . . . . ?
N28A C33A C44A N45A -18.0(9) . . . . ?
N28A C33A C44A C53A 159.8(7) . . . . ?
C29A N28A C33A C32A -1.1(11) . . . . ?
C29A N28A C33A C44A 176.4(6) . . . . ?
C29A C30A C31A C32A -0.1(15) . . . . ?
C29A C34A N35A Fe1A 30.8(7) . . . . ?
C29A C34A N35A C36A -178.1(6) . . . . ?
C29A C34A C43A C42A -172.9(9) . . . . ?
C30A C29A C34A N35A 160.9(8) . . . . ?
C30A C29A C34A C43A -23.8(13) . . . . ?
C30A C31A C32A C33A 0.3(15) . . . . ?
C31A C32A C33A N28A 0.3(13) . . . . ?
C31A C32A C33A C44A -177.0(8) . . . . ?
C32A C33A C44A N45A 159.5(8) . . . . ?
C32A C33A C44A C53A -22.8(12) . . . . ?
C33A N28A C29A C30A 1.4(11) . . . . ?
C33A N28A C29A C34A -179.5(6) . . . . ?
C33A C44A N45A Fe1A 22.6(7) . . . . ?
C33A C44A N45A C46A 179.4(6) . . . . ?
C33A C44A C53A C52A -174.8(8) . . . . ?
C34A C29A C30A C31A -179.8(8) . . . . ?
C34A N35A C36A C37A 171.2(7) . . . . ?
C34A N35A C36A C41A -10.8(10) . . . . ?
N35A C34A C43A C42A 2.1(14) . . . . ?
N35A C36A C37A C38A 176.1(7) . . . . ?
N35A C36A C41A C40A -174.9(7) . . . . ?
N35A C36A C41A C42A 6.6(12) . . . . ?
C36A C37A C38A C39A -0.8(11) . . . . ?
C36A C41A C42A C43A 2.3(14) . . . . ?
C37A C36A C41A C40A 3.1(12) . . . . ?
C37A C36A C41A C42A -175.4(8) . . . . ?
C37A C38A C39A C40A 2.4(13) . . . . ?
C38A C39A C40A C41A -1.2(14) . . . . ?
C39A C40A C41A C36A -1.6(14) . . . . ?
C39A C40A C41A C42A 176.8(10) . . . . ?
C40A C41A C42A C43A -176.1(10) . . . . ?
C41A C36A C37A C38A -2.0(11) . . . . ?
C41A C42A C43A C34A -6.4(15) . . . . ?
C43A C34A N35A Fe1A -144.6(7) . . . . ?
C43A C34A N35A C36A 6.5(11) . . . . ?
C44A N45A C46A C47A 176.4(6) . . . . ?
C44A N45A C46A C51A -5.8(9) . . . . ?
N45A C44A C53A C52A 2.7(12) . . . . ?
N45A C46A C47A C48A 174.4(7) . . . . ?
N45A C46A C51A C50A -172.9(7) . . . . ?
N45A C46A C51A C52A 5.4(10) . . . . ?
C46A C47A C48A C49A -0.3(14) . . . . ?
C46A C51A C52A C53A -1.0(13) . . . . ?
C47A C46A C51A C50A 4.9(11) . . . . ?
C47A C46A C51A C52A -176.7(7) . . . . ?
C47A C48A C49A C50A 2.9(18) . . . . ?
C48A C49A C50A C51A -1.3(18) . . . . ?
C49A C50A C51A C46A -2.6(14) . . . . ?
C49A C50A C51A C52A 179.2(10) . . . . ?
C50A C51A C52A C53A 177.2(9) . . . . ?
C51A C46A C47A C48A -3.5(11) . . . . ?
C51A C52A C53A C44A -2.9(14) . . . . ?
C53A C44A N45A Fe1A -155.2(6) . . . . ?
C53A C44A N45A C46A 1.7(10) . . . . ?
Fe1B N2B C3B C4B 176.0(5) . . . . ?
Fe1B N2B C3B C8B -3.8(8) . . . . ?
Fe1B N2B C7B C6B -177.5(5) . . . . ?
Fe1B N2B C7B C18B -0.3(7) . . . . ?
Fe1B N9B C10B C11B -33.8(8) . . . . ?
Fe1B N9B C10B C15B 146.6(5) . . . . ?
Fe1B N19B C20B C21B -38.2(8) . . . . ?
Fe1B N19B C20B C25B 143.8(5) . . . . ?
Fe1B N28B C29B C30B 179.7(8) . . . . ?
Fe1B N28B C29B C34B -0.9(12) . . . . ?
Fe1B N28B C33B C32B 177.7(8) . . . . ?
Fe1B N28B C33B C44B -2.0(12) . . . . ?
Fe1B N35B C36B C37B -40.8(14) . . . . ?
Fe1B N35B C36B C41B 140.5(10) . . . . ?
Fe1B N45B C46B C47B -32.2(13) . . . . ?
Fe1B N45B C46B C51B 145.5(9) . . . . ?
Fe1B N28E C29E C30E 177.0(16) . . . . ?
Fe1B N28E C29E C34E -1(2) . . . . ?
Fe1B N28E C33E C32E -178.4(13) . . . . ?
Fe1B N28E C33E C44E 6(2) . . . . ?
Fe1B N35E C34E C29E 32.2(11) . . . . ?
Fe1B N35E C34E C43E -143.6(7) . . . . ?
Fe1B N35E C36E C41E 138.6(7) . . . . ?
Fe1B N35E C36E C37E -41.4(7) . . . . ?
Fe1B N45E C44E C33E 34.1(11) . . . . ?
Fe1B N45E C44E C53E -149.4(6) . . . . ?
Fe1B N45E C46E C51E 143.8(7) . . . . ?
Fe1B N45E C46E C47E -36.2(7) . . . . ?
N2B C3B C4B C5B 2.3(12) . . . . ?
N2B C3B C8B N9B -16.3(9) . . . . ?
N2B C3B C8B C17B 163.6(7) . . . . ?
N2B C7B C18B N19B -20.1(8) . . . . ?
N2B C7B C18B C27B 157.6(6) . . . . ?
C3B N2B C7B C6B 0.4(9) . . . . ?
C3B N2B C7B C18B 177.5(6) . . . . ?
C3B C4B C5B C6B -1.3(13) . . . . ?
C3B C8B N9B Fe1B 26.4(7) . . . . ?
C3B C8B N9B C10B -178.6(6) . . . . ?
C3B C8B C17B C16B -177.1(8) . . . . ?
C4B C3B C8B N9B 163.9(7) . . . . ?
C4B C3B C8B C17B -16.1(12) . . . . ?
C4B C5B C6B C7B -0.1(12) . . . . ?
C5B C6B C7B N2B 0.6(11) . . . . ?
C5B C6B C7B C18B -176.2(7) . . . . ?
C6B C7B C18B N19B 157.0(6) . . . . ?
C6B C7B C18B C27B -25.4(10) . . . . ?
C7B N2B C3B C4B -1.8(10) . . . . ?
C7B N2B C3B C8B 178.4(6) . . . . ?
C7B C18B N19B Fe1B 28.2(6) . . . . ?
C7B C18B N19B C20B -177.6(5) . . . . ?
C7B C18B C27B C26B -177.3(6) . . . . ?
C8B C3B C4B C5B -177.9(7) . . . . ?
C8B N9B C10B C11B 174.7(6) . . . . ?
C8B N9B C10B C15B -4.8(9) . . . . ?
N9B C8B C17B C16B 2.9(12) . . . . ?
N9B C10B C11B C12B 177.5(7) . . . . ?
N9B C10B C15B C14B -178.2(7) . . . . ?
N9B C10B C15B C16B 3.9(11) . . . . ?
C10B C11B C12B C13B 2.1(12) . . . . ?
C10B C15B C16B C17B 0.5(13) . . . . ?
C11B C10B C15B C14B 2.2(11) . . . . ?
C11B C10B C15B C16B -175.7(7) . . . . ?
C11B C12B C13B C14B -0.8(13) . . . . ?
C12B C13B C14B C15B 0.2(13) . . . . ?
C13B C14B C15B C10B -0.9(12) . . . . ?
C13B C14B C15B C16B 176.9(8) . . . . ?
C14B C15B C16B C17B -177.3(8) . . . . ?
C15B C10B C11B C12B -2.9(11) . . . . ?
C15B C16B C17B C8B -3.8(13) . . . . ?
C17B C8B N9B Fe1B -153.5(6) . . . . ?
C17B C8B N9B C10B 1.5(10) . . . . ?
C18B N19B C20B C21B 171.6(6) . . . . ?
C18B N19B C20B C25B -6.4(9) . . . . ?
N19B C18B C27B C26B 0.1(10) . . . . ?
N19B C20B C21B C22B 180.0(6) . . . . ?
N19B C20B C25B C24B -178.0(7) . . . . ?
N19B C20B C25B C26B 3.2(10) . . . . ?
C20B C21B C22B C23B -1.0(11) . . . . ?
C20B C25B C26B C27B 1.9(11) . . . . ?
C21B C20B C25B C24B 4.0(10) . . . . ?
C21B C20B C25B C26B -174.8(7) . . . . ?
C21B C22B C23B C24B 2.0(13) . . . . ?
C22B C23B C24B C25B 0.1(14) . . . . ?
C23B C24B C25B C20B -3.1(12) . . . . ?
C23B C24B C25B C26B 175.7(8) . . . . ?
C24B C25B C26B C27B -176.9(8) . . . . ?
C25B C20B C21B C22B -2.1(10) . . . . ?
C25B C26B C27B C18B -3.5(11) . . . . ?
C27B C18B N19B Fe1B -149.4(5) . . . . ?
C27B C18B N19B C20B 4.8(9) . . . . ?
N28B C29B C30B C31B 1.1(19) . . . . ?
N28B C29B C34B N35B -17.8(13) . . . . ?
N28B C29B C34B C43B 157.9(10) . . . . ?
N28B C33B C44B N45B -17.7(14) . . . . ?
N28B C33B C44B C53B 158.9(11) . . . . ?
C29B N28B C33B C32B -1.9(16) . . . . ?
C29B N28B C33B C44B 178.4(9) . . . . ?
C29B C30B C31B C32B 1(2) . . . . ?
C29B C34B N35B Fe1B 26.4(12) . . . . ?
C29B C34B N35B C36B -178.5(10) . . . . ?
C29B C34B C43B C42B -171.5(11) . . . . ?
C30B C29B C34B N35B 161.6(11) . . . . ?
C30B C29B C34B C43B -22.7(17) . . . . ?
C30B C31B C32B C33B -4(2) . . . . ?
C31B C32B C33B N28B 4.0(18) . . . . ?
C31B C32B C33B C44B -176.3(12) . . . . ?
C32B C33B C44B N45B 162.6(11) . . . . ?
C32B C33B C44B C53B -20.8(18) . . . . ?
C33B N28B C29B C30B -0.7(16) . . . . ?
C33B N28B C29B C34B 178.7(9) . . . . ?
C33B C44B N45B Fe1B 27.6(11) . . . . ?
C33B C44B N45B C46B -176.2(9) . . . . ?
C33B C44B C53B C52B -176.0(13) . . . . ?
C34B C29B C30B C31B -178.3(12) . . . . ?
C34B N35B C36B C37B 166.6(11) . . . . ?
C34B N35B C36B C41B -12.1(16) . . . . ?
N35B C34B C43B C42B 3.8(17) . . . . ?
N35B C36B C37B C38B 174.9(11) . . . . ?
N35B C36B C41B C40B -173.8(12) . . . . ?
N35B C36B C41B C42B 8.5(18) . . . . ?
C36B C37B C38B C39B 0.0(19) . . . . ?
C36B C41B C42B C43B 1.3(19) . . . . ?
C37B C36B C41B C40B 7.5(19) . . . . ?
C37B C36B C41B C42B -170.1(12) . . . . ?
C37B C38B C39B C40B 5(2) . . . . ?
C38B C39B C40B C41B -4(2) . . . . ?
C39B C40B C41B C36B -1.9(19) . . . . ?
C39B C40B C41B C42B 175.8(12) . . . . ?
C40B C41B C42B C43B -176.3(12) . . . . ?
C41B C36B C37B C38B -6.4(19) . . . . ?
C41B C42B C43B C34B -7.3(18) . . . . ?
C43B C34B N35B Fe1B -149.0(9) . . . . ?
C43B C34B N35B C36B 6.1(16) . . . . ?
C44B N45B C46B C47B 173.5(10) . . . . ?
C44B N45B C46B C51B -8.8(15) . . . . ?
N45B C44B C53B C52B 0.5(19) . . . . ?
N45B C46B C47B C48B 178.3(10) . . . . ?
N45B C46B C51B C50B -175.8(11) . . . . ?
N45B C46B C51B C52B 3.1(17) . . . . ?
C46B C47B C48B C49B -1.2(19) . . . . ?
C46B C51B C52B C53B 5(2) . . . . ?
C47B C46B C51B C50B 1.9(18) . . . . ?
C47B C46B C51B C52B -179.2(12) . . . . ?
C47B C48B C49B C50B -1(2) . . . . ?
C48B C49B C50B C51B 3(2) . . . . ?
C49B C50B C51B C46B -4(2) . . . . ?
C49B C50B C51B C52B 177.4(14) . . . . ?
C50B C51B C52B C53B -176.5(15) . . . . ?
C51B C46B C47B C48B 0.6(17) . . . . ?
C51B C52B C53B C44B -7(2) . . . . ?
C53B C44B N45B Fe1B -149.1(9) . . . . ?
C53B C44B N45B C46B 7.1(16) . . . . ?
N28E C29E C30E C31E 0(3) . . . . ?
N28E C29E C34E N35E -22.5(19) . . . . ?
N28E C29E C34E C43E 153.1(12) . . . . ?
N28E C33E C44E N45E -28.6(19) . . . . ?
N28E C33E C44E C53E 155.1(12) . . . . ?
C29E N28E C33E C32E -2(3) . . . . ?
C29E N28E C33E C44E -177.7(16) . . . . ?
C29E C30E C31E C32E 1(4) . . . . ?
C29E C34E C43E C42E -175.5(13) . . . . ?
C30E C29E C34E N35E 159.2(16) . . . . ?
C30E C29E C34E C43E -25(2) . . . . ?
C30E C31E C32E C33E -3(3) . . . . ?
C31E C32E C33E N28E 3(3) . . . . ?
C31E C32E C33E C44E 178.2(19) . . . . ?
C32E C33E C44E N45E 156.2(18) . . . . ?
C32E C33E C44E C53E -20(3) . . . . ?
C33E N28E C29E C30E 0(3) . . . . ?
C33E N28E C29E C34E -178.0(15) . . . . ?
C33E C44E C53E C52E 176.2(13) . . . . ?
N35E C34E C43E C42E 0.0 . . . . ?
N35E C36E C37E C38E 180.0 . . . . ?
C34E C29E C30E C31E 178(2) . . . . ?
C34E N35E C36E C41E 0.0 . . . . ?
C34E N35E C36E C37E 180.0 . . . . ?
C34E C43E C42E C41E 0.0 . . . . ?
C43E C42E C41E C36E 0.0 . . . . ?
C43E C42E C41E C40E 180.0 . . . . ?
C42E C41E C36E N35E 0.0 . . . . ?
C42E C41E C36E C37E 180.0 . . . . ?
C42E C41E C40E C39E 180.0 . . . . ?
C41E C36E C37E C38E 0.0 . . . . ?
C36E N35E C34E C29E 175.8(12) . . . . ?
C36E N35E C34E C43E 0.0 . . . . ?
C36E C41E C40E C39E 0.0 . . . . ?
C36E C37E C38E C39E 0.0 . . . . ?
C37E C38E C39E C40E 0.0 . . . . ?
C38E C39E C40E C41E 0.0 . . . . ?
C40E C41E C36E N35E 180.0 . . . . ?
C40E C41E C36E C37E 0.0 . . . . ?
N45E C44E C53E C52E 0.0 . . . . ?
N45E C46E C47E C48E 180.0 . . . . ?
C44E N45E C46E C51E 0.0 . . . . ?
C44E N45E C46E C47E 180.0 . . . . ?
C44E C53E C52E C51E 0.0 . . . . ?
C53E C52E C51E C46E 0.0 . . . . ?
C53E C52E C51E C50E 180.0 . . . . ?
C52E C51E C46E N45E 0.0 . . . . ?
C52E C51E C46E C47E 180.0 . . . . ?
C52E C51E C50E C49E 180.0 . . . . ?
C51E C46E C47E C48E 0.0 . . . . ?
C46E N45E C44E C33E -176.5(12) . . . . ?
C46E N45E C44E C53E 0.0 . . . . ?
C46E C51E C50E C49E 0.0 . . . . ?
C46E C47E C48E C49E 0.0 . . . . ?
C47E C48E C49E C50E 0.0 . . . . ?
C48E C49E C50E C51E 0.0 . . . . ?
C50E C51E C46E N45E 180.0 . . . . ?
C50E C51E C46E C47E 0.0 . . . . ?
Fe1C N2C C3C C4C 177.3(5) . . . . ?
Fe1C N2C C3C C8C -1.6(7) . . . . ?
Fe1C N2C C7C C6C -177.8(6) . . . . ?
Fe1C N2C C7C C18C 2.4(8) . . . . ?
Fe1C N9C C10C C11C 37.5(7) . . . . ?
Fe1C N9C C10C C15C -140.9(5) . . . . ?
Fe1C N19C C20C C21C 31.4(8) . . . . ?
Fe1C N19C C20C C25C -148.9(5) . . . . ?
Fe1C N28C C29C C30C 175.0(5) . . . . ?
Fe1C N28C C29C C34C -3.2(7) . . . . ?
Fe1C N28C C33C C32C -173.9(4) . . . . ?
Fe1C N28C C33C C44C 8.2(7) . . . . ?
Fe1C N35C C36C C37C 35.4(10) . . . . ?
Fe1C N35C C36C C41C -144.0(6) . . . . ?
Fe1C N45C C46C C47C 26.6(8) . . . . ?
Fe1C N45C C46C C51C -154.8(5) . . . . ?
N2C C3C C4C C5C 1.2(11) . . . . ?
N2C C3C C8C N9C 19.8(8) . . . . ?
N2C C3C C8C C17C -156.8(6) . . . . ?
N2C C7C C18C N19C 15.8(9) . . . . ?
N2C C7C C18C C27C -162.9(7) . . . . ?
C3C N2C C7C C6C 0.6(10) . . . . ?
C3C N2C C7C C18C -179.2(6) . . . . ?
C3C C4C C5C C6C -0.9(13) . . . . ?
C3C C8C N9C Fe1C -26.3(6) . . . . ?
C3C C8C N9C C10C -178.8(5) . . . . ?
C3C C8C C17C C16C 171.7(7) . . . . ?
C4C C3C C8C N9C -159.1(7) . . . . ?
C4C C3C C8C C17C 24.3(10) . . . . ?
C4C C5C C6C C7C 0.4(13) . . . . ?
C5C C6C C7C N2C -0.3(12) . . . . ?
C5C C6C C7C C18C 179.5(8) . . . . ?
C6C C7C C18C N19C -164.0(7) . . . . ?
C6C C7C C18C C27C 17.3(11) . . . . ?
C7C N2C C3C C4C -1.1(10) . . . . ?
C7C N2C C3C C8C 180.0(6) . . . . ?
C7C C18C N19C Fe1C -24.0(7) . . . . ?
C7C C18C N19C C20C 177.5(6) . . . . ?
C7C C18C C27C C26C 177.6(7) . . . . ?
C8C C3C C4C C5C -179.9(7) . . . . ?
C8C N9C C10C C11C -173.6(5) . . . . ?
C8C N9C C10C C15C 8.0(9) . . . . ?
N9C C8C C17C C16C -4.6(11) . . . . ?
N9C C10C C11C C12C -175.5(6) . . . . ?
N9C C10C C15C C14C 174.1(6) . . . . ?
N9C C10C C15C C16C -6.7(10) . . . . ?
C10C C11C C12C C13C 1.8(10) . . . . ?
C10C C15C C16C C17C -0.4(12) . . . . ?
C11C C10C C15C C14C -4.2(10) . . . . ?
C11C C10C C15C C16C 174.9(6) . . . . ?
C11C C12C C13C C14C -5.4(11) . . . . ?
C12C C13C C14C C15C 4.0(12) . . . . ?
C13C C14C C15C C10C 0.8(12) . . . . ?
C13C C14C C15C C16C -178.3(8) . . . . ?
C14C C15C C16C C17C 178.7(8) . . . . ?
C15C C10C C11C C12C 2.9(9) . . . . ?
C15C C16C C17C C8C 5.8(12) . . . . ?
C17C C8C N9C Fe1C 150.2(5) . . . . ?
C17C C8C N9C C10C -2.3(9) . . . . ?
C18C N19C C20C C21C -173.5(6) . . . . ?
C18C N19C C20C C25C 6.2(9) . . . . ?
N19C C18C C27C C26C -1.0(11) . . . . ?
N19C C20C C21C C22C -178.1(6) . . . . ?
N19C C20C C25C C24C 178.3(6) . . . . ?
N19C C20C C25C C26C -3.9(10) . . . . ?
C20C C21C C22C C23C -0.9(11) . . . . ?
C20C C25C C26C C27C -0.9(11) . . . . ?
C21C C20C C25C C24C -2.0(10) . . . . ?
C21C C20C C25C C26C 175.8(7) . . . . ?
C21C C22C C23C C24C -0.4(12) . . . . ?
C22C C23C C24C C25C 0.6(12) . . . . ?
C23C C24C C25C C20C 0.7(11) . . . . ?
C23C C24C C25C C26C -177.0(7) . . . . ?
C24C C25C C26C C27C 176.8(7) . . . . ?
C25C C20C C21C C22C 2.2(10) . . . . ?
C25C C26C C27C C18C 3.3(12) . . . . ?
C27C C18C N19C Fe1C 154.7(6) . . . . ?
C27C C18C N19C C20C -3.8(10) . . . . ?
N28C C29C C30C C31C -1.0(10) . . . . ?
N28C C29C C34C N35C 22.3(8) . . . . ?
N28C C29C C34C C43C -156.1(7) . . . . ?
N28C C33C C44C N45C 10.7(8) . . . . ?
N28C C33C C44C C53C -168.3(6) . . . . ?
C29C N28C C33C C32C 2.1(9) . . . . ?
C29C N28C C33C C44C -175.8(5) . . . . ?
C29C C30C C31C C32C 1.8(11) . . . . ?
C29C C34C N35C Fe1C -27.9(7) . . . . ?
C29C C34C N35C C36C 178.8(6) . . . . ?
C29C C34C C43C C42C 177.5(8) . . . . ?
C30C C29C C34C N35C -155.8(6) . . . . ?
C30C C29C C34C C43C 25.9(11) . . . . ?
C30C C31C C32C C33C -0.7(10) . . . . ?
C31C C32C C33C N28C -1.3(9) . . . . ?
C31C C32C C33C C44C 176.4(6) . . . . ?
C32C C33C C44C N45C -167.2(6) . . . . ?
C32C C33C C44C C53C 13.9(10) . . . . ?
C33C N28C C29C C30C -1.0(9) . . . . ?
C33C N28C C29C C34C -179.1(5) . . . . ?
C33C C44C N45C Fe1C -22.0(6) . . . . ?
C33C C44C N45C C46C 175.4(5) . . . . ?
C33C C44C C53C C52C -178.6(7) . . . . ?
C34C C29C C30C C31C 176.9(7) . . . . ?
C34C N35C C36C C37C -175.9(7) . . . . ?
C34C N35C C36C C41C 4.8(10) . . . . ?
N35C C34C C43C C42C -0.7(13) . . . . ?
N35C C36C C37C C38C -176.2(7) . . . . ?
N35C C36C C41C C40C 175.8(8) . . . . ?
N35C C36C C41C C42C -3.1(12) . . . . ?
C36C C37C C38C C39C -0.4(13) . . . . ?
C36C C41C C42C C43C -0.6(14) . . . . ?
C37C C36C C41C C40C -3.5(13) . . . . ?
C37C C36C C41C C42C 177.5(8) . . . . ?
C37C C38C C39C C40C -2.1(17) . . . . ?
C38C C39C C40C C41C 1.9(19) . . . . ?
C39C C40C C41C C36C 0.9(17) . . . . ?
C39C C40C C41C C42C 179.8(11) . . . . ?
C40C C41C C42C C43C -179.4(10) . . . . ?
C41C C36C C37C C38C 3.2(12) . . . . ?
C41C C42C C43C C34C 2.4(14) . . . . ?
C43C C34C N35C Fe1C 150.4(6) . . . . ?
C43C C34C N35C C36C -2.8(10) . . . . ?
C44C N45C C46C C47C -174.2(5) . . . . ?
C44C N45C C46C C51C 4.4(9) . . . . ?
N45C C44C C53C C52C 2.5(11) . . . . ?
N45C C46C C47C C48C -179.8(6) . . . . ?
N45C C46C C51C C50C -178.3(6) . . . . ?
N45C C46C C51C C52C 0.0(10) . . . . ?
C46C C47C C48C C49C -2.9(11) . . . . ?
C46C C51C C52C C53C -3.3(12) . . . . ?
C47C C46C C51C C50C 0.3(10) . . . . ?
C47C C46C C51C C52C 178.6(7) . . . . ?
C47C C48C C49C C50C 2.4(12) . . . . ?
C48C C49C C50C C51C -0.5(13) . . . . ?
C49C C50C C51C C46C -0.8(12) . . . . ?
C49C C50C C51C C52C -179.0(8) . . . . ?
C50C C51C C52C C53C 174.9(8) . . . . ?
C51C C46C C47C C48C 1.6(9) . . . . ?
C51C C52C C53C C44C 2.1(13) . . . . ?
C53C C44C N45C Fe1C 157.0(6) . . . . ?
C53C C44C N45C C46C -5.7(9) . . . . ?
Fe1D N2D C3D C4D -179.5(6) . . . . ?
Fe1D N2D C3D C8D 2.4(8) . . . . ?
Fe1D N2D C7D C6D 179.3(5) . . . . ?
Fe1D N2D C7D C18D 0.5(8) . . . . ?
Fe1D N9D C10D C11D 22.5(8) . . . . ?
Fe1D N9D C10D C15D -158.9(5) . . . . ?
Fe1D N19D C20D C21D 34.6(9) . . . . ?
Fe1D N19D C20D C25D -147.9(5) . . . . ?
Fe1D N28D C29D C30D -177.6(5) . . . . ?
Fe1D N28D C29D C34D 4.3(6) . . . . ?
Fe1D N28D C33D C32D 177.9(4) . . . . ?
Fe1D N28D C33D C44D -0.4(6) . . . . ?
Fe1D N35D C36D C37D 22.7(8) . . . . ?
Fe1D N35D C36D C41D -159.8(5) . . . . ?
Fe1D N45D C46D C47D 30.4(7) . . . . ?
Fe1D N45D C46D C51D -152.8(5) . . . . ?
N2D C3D C4D C5D -2.0(12) . . . . ?
N2D C3D C8D N9D 10.5(9) . . . . ?
N2D C3D C8D C17D -170.4(7) . . . . ?
N2D C7D C18D N19D 16.3(9) . . . . ?
N2D C7D C18D C27D -161.2(7) . . . . ?
C3D N2D C7D C6D -1.5(11) . . . . ?
C3D N2D C7D C18D 179.8(6) . . . . ?
C3D C4D C5D C6D 3.1(14) . . . . ?
C3D C8D N9D Fe1D -17.5(8) . . . . ?
C3D C8D N9D C10D 178.0(6) . . . . ?
C3D C8D C17D C16D 177.3(8) . . . . ?
C4D C3D C8D N9D -167.5(7) . . . . ?
C4D C3D C8D C17D 11.6(12) . . . . ?
C4D C5D C6D C7D -3.3(14) . . . . ?
C5D C6D C7D N2D 2.5(12) . . . . ?
C5D C6D C7D C18D -178.9(8) . . . . ?
C6D C7D C18D N19D -162.4(7) . . . . ?
C6D C7D C18D C27D 20.1(12) . . . . ?
C7D N2D C3D C4D 1.3(11) . . . . ?
C7D N2D C3D C8D -176.8(7) . . . . ?
C7D C18D N19D Fe1D -23.1(7) . . . . ?
C7D C18D N19D C20D 179.0(6) . . . . ?
C7D C18D C27D C26D 174.1(8) . . . . ?
C8D C3D C4D C5D 175.9(8) . . . . ?
C8D N9D C10D C11D -175.1(6) . . . . ?
C8D N9D C10D C15D 3.5(9) . . . . ?
N9D C8D C17D C16D -3.8(13) . . . . ?
N9D C10D C11D C12D -179.3(6) . . . . ?
N9D C10D C15D C14D 178.2(7) . . . . ?
N9D C10D C15D C16D -1.2(11) . . . . ?
C10D C11D C12D C13D 0.0(11) . . . . ?
C10D C15D C16D C17D -3.8(14) . . . . ?
C11D C10D C15D C14D -3.3(10) . . . . ?
C11D C10D C15D C16D 177.3(7) . . . . ?
C11D C12D C13D C14D -0.9(12) . . . . ?
C12D C13D C14D C15D -0.4(13) . . . . ?
C13D C14D C15D C10D 2.5(12) . . . . ?
C13D C14D C15D C16D -178.1(9) . . . . ?
C14D C15D C16D C17D 176.9(9) . . . . ?
C15D C10D C11D C12D 2.1(10) . . . . ?
C15D C16D C17D C8D 6.2(14) . . . . ?
C17D C8D N9D Fe1D 163.4(6) . . . . ?
C17D C8D N9D C10D -1.0(10) . . . . ?
C18D N19D C20D C21D -170.8(6) . . . . ?
C18D N19D C20D C25D 6.7(10) . . . . ?
N19D C18D C27D C26D -3.3(13) . . . . ?
N19D C20D C21D C22D -176.9(7) . . . . ?
N19D C20D C25D C24D 175.6(7) . . . . ?
N19D C20D C25D C26D -3.4(11) . . . . ?
C20D C21D C22D C23D 1.5(11) . . . . ?
C20D C25D C26D C27D -3.3(14) . . . . ?
C21D C20D C25D C24D -6.8(12) . . . . ?
C21D C20D C25D C26D 174.1(7) . . . . ?
C21D C22D C23D C24D -7.5(12) . . . . ?
C22D C23D C24D C25D 6.3(14) . . . . ?
C23D C24D C25D C20D 0.9(14) . . . . ?
C23D C24D C25D C26D 179.9(9) . . . . ?
C24D C25D C26D C27D 177.7(9) . . . . ?
C25D C20D C21D C22D 5.6(11) . . . . ?
C25D C26D C27D C18D 6.6(14) . . . . ?
C27D C18D N19D Fe1D 154.3(6) . . . . ?
C27D C18D N19D C20D -3.5(11) . . . . ?
N28D C29D C30D C31D 0.0(10) . . . . ?
N28D C29D C34D N35D 9.5(7) . . . . ?
N28D C29D C34D C43D -169.7(5) . . . . ?
N28D C33D C44D N45D 16.8(7) . . . . ?
N28D C33D C44D C53D -162.7(6) . . . . ?
C29D N28D C33D C32D -1.2(8) . . . . ?
C29D N28D C33D C44D -179.6(5) . . . . ?
C29D C30D C31D C32D -2.0(11) . . . . ?
C29D C34D N35D Fe1D -17.2(6) . . . . ?
C29D C34D N35D C36D 176.9(5) . . . . ?
C29D C34D C43D C42D -179.6(6) . . . . ?
C30D C29D C34D N35D -168.6(6) . . . . ?
C30D C29D C34D C43D 12.2(9) . . . . ?
C30D C31D C32D C33D 2.3(11) . . . . ?
C31D C32D C33D N28D -0.7(10) . . . . ?
C31D C32D C33D C44D 177.5(6) . . . . ?
C32D C33D C44D N45D -161.4(6) . . . . ?
C32D C33D C44D C53D 19.0(9) . . . . ?
C33D N28D C29D C30D 1.6(9) . . . . ?
C33D N28D C29D C34D -176.6(5) . . . . ?
C33D C44D N45D Fe1D -23.3(6) . . . . ?
C33D C44D N45D C46D 176.0(5) . . . . ?
C33D C44D C53D C52D -178.8(7) . . . . ?
C34D C29D C30D C31D 178.0(6) . . . . ?
C34D N35D C36D C37D -173.9(6) . . . . ?
C34D N35D C36D C41D 3.6(9) . . . . ?
N35D C34D C43D C42D 1.3(10) . . . . ?
N35D C36D C37D C38D -179.4(6) . . . . ?
N35D C36D C41D C40D 179.3(7) . . . . ?
N35D C36D C41D C42D -0.9(10) . . . . ?
C36D C37D C38D C39D -0.5(12) . . . . ?
C36D C41D C42D C43D -1.8(11) . . . . ?
C37D C36D C41D C40D -3.2(10) . . . . ?
C37D C36D C41D C42D 176.7(6) . . . . ?
C37D C38D C39D C40D -1.9(13) . . . . ?
C38D C39D C40D C41D 1.6(13) . . . . ?
C39D C40D C41D C36D 0.9(12) . . . . ?
C39D C40D C41D C42D -178.9(8) . . . . ?
C40D C41D C42D C43D 178.0(7) . . . . ?
C41D C36D C37D C38D 3.0(10) . . . . ?
C41D C42D C43D C34D 1.6(11) . . . . ?
C43D C34D N35D Fe1D 161.9(5) . . . . ?
C43D C34D N35D C36D -3.9(9) . . . . ?
C44D N45D C46D C47D -171.9(5) . . . . ?
C44D N45D C46D C51D 4.9(8) . . . . ?
N45D C44D C53D C52D 1.7(11) . . . . ?
N45D C46D C47D C48D -179.2(6) . . . . ?
N45D C46D C51D C50D -179.0(6) . . . . ?
N45D C46D C51D C52D -2.8(10) . . . . ?
C46D C47D C48D C49D -2.9(10) . . . . ?
C46D C51D C52D C53D 0.1(12) . . . . ?
C47D C46D C51D C50D -2.2(10) . . . . ?
C47D C46D C51D C52D 174.0(7) . . . . ?
C47D C48D C49D C50D 0.0(11) . . . . ?
C48D C49D C50D C51D 1.8(12) . . . . ?
C49D C50D C51D C46D -0.7(12) . . . . ?
C49D C50D C51D C52D -176.6(8) . . . . ?
C50D C51D C52D C53D 176.1(8) . . . . ?
C51D C46D C47D C48D 3.9(9) . . . . ?
C51D C52D C53D C44D 0.5(12) . . . . ?
C53D C44D N45D Fe1D 156.2(5) . . . . ?
C53D C44D N45D C46D -4.4(9) . . . . ?
C15E C16E O17E C18E 81(5) . . . . ?
C16E O17E C18E C19E 167(3) . . . . ?
C15F C16F O17F C18F -86(4) . . . . ?
C16F O17F C18F C19F 162(4) . . . . ?
