#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:40:30 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179072 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/34/4303489.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_4303489
loop_
_publ_author_name
'Gudrun Goretzki'
'E. Stephen Davies'
'Stephen P. Argent'
'John E. Warren'
'Alexander J. Blake'
'Neil R. Champness'
_publ_section_title
;
Building Multistate Redox-Active Architectures Using Metal-Complex
Functionalized Perylene Bis-imides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10264
_journal_page_last               10274
_journal_paper_doi               10.1021/ic901379d
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C52 H42 Fe2 N2 O4'
_chemical_formula_sum            'C52 H42 Fe2 N2 O4'
_chemical_formula_weight         870.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 117.241(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.9591(9)
_cell_length_b                   15.4042(3)
_cell_length_c                   21.1507(6)
_cell_measurement_reflns_used    10445
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     8968.0(4)
_computing_cell_refinement       'COLLECT; DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO; COLLECT'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_sigmaI/netI    0.091
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            50313
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            'Opaque Dark Red'
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.86
_refine_diff_density_min         -1.70
_refine_diff_density_rms         0.18
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.16(2)
_refine_ls_extinction_coef       0.0070(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1011
_refine_ls_number_reflns         19403
_refine_ls_number_restraints     1449
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.108
_refine_ls_R_factor_gt           0.0966
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.173P)²+29.58P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.259
_refine_ls_wR_factor_ref         0.269
_reflns_number_gt                16352
_reflns_number_total             19403
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic901379d_si_002_1.cif
_cod_data_source_block           pyfery
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4303489
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.14594(4) 1.24206(7) 0.14104(5) 0.0253(2) Uani 1 1 d U . .
Fe2 Fe 0.14448(4) 0.58772(6) 0.21729(5) 0.0241(2) Uani 1 1 d U . .
Fe3 Fe 0.04269(4) 0.57147(8) 0.40784(6) 0.0355(3) Uani 1 1 d U . .
Fe4 Fe 0.03844(4) 0.24244(8) 0.80938(6) 0.0335(3) Uani 1 1 d U . .
C1A C 0.2196(2) 1.0830(5) 0.1784(3) 0.0235(12) Uani 1 1 d U . .
C2A C 0.2237(2) 1.0946(5) 0.1144(4) 0.0255(13) Uani 1 1 d U . .
H2A H 0.2174 1.1501 0.0925 0.031 Uiso 1 1 calc R . .
C3A C 0.2366(3) 1.0259(5) 0.0832(4) 0.0265(14) Uani 1 1 d U . .
C4A C 0.2530(2) 0.8732(4) 0.0806(4) 0.0197(12) Uani 1 1 d U . .
C5A C 0.2581(3) 0.7890(4) 0.1084(4) 0.0230(13) Uani 1 1 d U . .
H5A H 0.2680 0.7425 0.0885 0.028 Uiso 1 1 calc R . .
C6A C 0.2485(2) 0.7747(5) 0.1656(3) 0.0206(12) Uani 1 1 d U . .
H6A H 0.2500 0.7172 0.1826 0.025 Uiso 1 1 calc R . .
C7A C 0.2172(2) 0.7461(5) 0.2813(3) 0.0230(12) Uani 1 1 d U . .
C8A C 0.2231(3) 0.7335(5) 0.3503(3) 0.0263(13) Uani 1 1 d U . .
H8A H 0.2191 0.6769 0.3647 0.032 Uiso 1 1 calc R . .
C9A C 0.2346(2) 0.8009(4) 0.3979(3) 0.0212(12) Uani 1 1 d U . .
C10A C 0.2511(2) 0.9570(5) 0.4245(3) 0.0200(12) Uani 1 1 d U . .
C11A C 0.2564(3) 1.0377(4) 0.4036(3) 0.0222(13) Uani 1 1 d U . .
H11A H 0.2659 1.0841 0.4370 0.027 Uiso 1 1 calc R . .
C12A C 0.2484(2) 1.0539(4) 0.3356(3) 0.0187(12) Uani 1 1 d U . .
H12A H 0.2504 1.1120 0.3219 0.022 Uiso 1 1 calc R . .
C13A C 0.2374(2) 0.9872(4) 0.2850(3) 0.0196(12) Uani 1 1 d U . .
C14A C 0.2290(2) 1.0007(5) 0.2111(3) 0.0209(12) Uani 1 1 d U . .
C15A C 0.2361(2) 0.9299(4) 0.1747(3) 0.0191(11) Uani 1 1 d U . .
C16A C 0.2416(3) 0.9440(5) 0.1122(4) 0.0240(13) Uani 1 1 d U . .
C17A C 0.2367(2) 0.8413(5) 0.1984(3) 0.0214(12) Uani 1 1 d U . .
C18A C 0.2279(2) 0.8265(4) 0.2608(3) 0.0202(12) Uani 1 1 d U . .
C19A C 0.2352(2) 0.9001(4) 0.3067(3) 0.0179(11) Uani 1 1 d U . .
C20A C 0.2404(2) 0.8855(4) 0.3767(3) 0.0186(11) Uani 1 1 d U . .
C21A C 0.2419(3) 1.0424(5) 0.0191(4) 0.0284(15) Uani 1 1 d U . .
O22A O 0.2344(3) 1.1135(4) -0.0091(3) 0.0453(17) Uani 1 1 d U . .
N23A N 0.2540(3) 0.9714(4) -0.0098(4) 0.0343(15) Uani 1 1 d U . .
C24A C 0.2624(3) 0.8876(5) 0.0181(4) 0.0300(15) Uani 1 1 d U . .
O25A O 0.2747(3) 0.8298(4) -0.0085(3) 0.0425(15) Uani 1 1 d U . .
C26A C 0.2392(3) 0.7850(5) 0.4700(4) 0.0268(14) Uani 1 1 d U . .
O27A O 0.2322(2) 0.7140(4) 0.4884(3) 0.0374(13) Uani 1 1 d U . .
N28A N 0.2522(3) 0.8568(4) 0.5159(3) 0.0276(13) Uani 1 1 d U . .
C29A C 0.2597(3) 0.9404(5) 0.4987(4) 0.0249(13) Uani 1 1 d U . .
O30A O 0.2724(2) 0.9977(4) 0.5424(3) 0.0346(12) Uani 1 1 d U . .
C31A C 0.20078(18) 1.1588(3) 0.2018(3) 0.0247(12) Uani 1 1 d GU . .
C32A C 0.16391(17) 1.1579(3) 0.2241(3) 0.0258(13) Uani 1 1 d GU . .
H32A H 0.1457 1.1087 0.2249 0.031 Uiso 1 1 calc R . .
C33A C 0.15898(18) 1.2436(3) 0.2448(3) 0.0335(15) Uani 1 1 d GU . .
H33A H 0.1369 1.2616 0.2619 0.040 Uiso 1 1 calc R . .
C34A C 0.1928(2) 1.2974(2) 0.2353(3) 0.0308(14) Uani 1 1 d GU . .
H34A H 0.1974 1.3579 0.2450 0.037 Uiso 1 1 calc R . .
C35A C 0.21864(16) 1.2451(3) 0.2088(3) 0.0278(12) Uani 1 1 d GU . .
H35A H 0.2435 1.2643 0.1976 0.033 Uiso 1 1 calc R . .
C36A C 0.1139(2) 1.1984(3) 0.0379(3) 0.0345(15) Uani 1 1 d GU . .
H36A H 0.1211 1.1456 0.0213 0.041 Uiso 1 1 calc R . .
C37A C 0.07830(19) 1.2099(3) 0.0618(3) 0.0321(14) Uani 1 1 d GU . .
H37A H 0.0574 1.1662 0.0641 0.039 Uiso 1 1 calc R . .
C38A C 0.07939(19) 1.2982(3) 0.0818(3) 0.0349(15) Uani 1 1 d GU . .
H38A H 0.0593 1.3240 0.0997 0.042 Uiso 1 1 calc R . .
C39A C 0.1157(2) 1.3413(3) 0.0702(3) 0.0338(15) Uani 1 1 d GU . .
H39A H 0.1242 1.4009 0.0790 0.041 Uiso 1 1 calc R . .
C40A C 0.13706(17) 1.2796(4) 0.0431(3) 0.0316(15) Uani 1 1 d GU . .
H40A H 0.1624 1.2906 0.0306 0.038 Uiso 1 1 calc R . .
C41A C 0.19883(17) 0.6712(3) 0.2305(2) 0.0213(11) Uani 1 1 d GU . .
C42A C 0.16156(18) 0.6750(3) 0.1592(2) 0.0289(14) Uani 1 1 d GU . .
H42A H 0.1435 0.7252 0.1356 0.035 Uiso 1 1 calc R . .
C43A C 0.15596(18) 0.5907(3) 0.12930(19) 0.0351(15) Uani 1 1 d GU . .
H43A H 0.1335 0.5746 0.0822 0.042 Uiso 1 1 calc R . .
C44A C 0.18976(19) 0.5348(3) 0.1821(3) 0.0328(14) Uani 1 1 d GU . .
H44A H 0.1939 0.4746 0.1766 0.039 Uiso 1 1 calc R . .
C45A C 0.21626(15) 0.5845(3) 0.2447(2) 0.0285(12) Uani 1 1 d GU . .
H45A H 0.2413 0.5635 0.2883 0.034 Uiso 1 1 calc R . .
C46A C 0.1128(2) 0.6269(3) 0.2783(3) 0.0354(15) Uani 1 1 d GU . .
H46A H 0.1188 0.6800 0.3038 0.042 Uiso 1 1 calc R . .
C47A C 0.07643(19) 0.6127(3) 0.2074(3) 0.0375(16) Uani 1 1 d GU . .
H47A H 0.0539 0.6546 0.1772 0.045 Uiso 1 1 calc R . .
C48A C 0.0796(2) 0.5249(4) 0.1896(3) 0.0392(17) Uani 1 1 d GU . .
H48A H 0.0597 0.4977 0.1454 0.047 Uiso 1 1 calc R . .
C49A C 0.1180(2) 0.4848(3) 0.2495(3) 0.0396(17) Uani 1 1 d GU . .
H49A H 0.1282 0.4261 0.2523 0.048 Uiso 1 1 calc R . .
C50A C 0.13846(19) 0.5479(4) 0.3043(2) 0.0404(17) Uani 1 1 d GU . .
H50A H 0.1647 0.5388 0.3502 0.049 Uiso 1 1 calc R . .
C51A C 0.2620(4) 0.9862(8) -0.0733(5) 0.065(2) Uani 1 1 d DU . .
H51A H 0.2649 1.0493 -0.0792 0.078 Uiso 1 1 calc R . .
H51B H 0.2930 0.9587 -0.0651 0.078 Uiso 1 1 calc R . .
C52A C 0.2222(4) 0.9507(7) -0.1399(6) 0.072(2) Uani 1 1 d DU . .
H52A H 0.2097 0.8964 -0.1292 0.087 Uiso 1 1 calc R . .
H52B H 0.2349 0.9367 -0.1739 0.087 Uiso 1 1 calc R . .
C53A C 0.1816(5) 1.0154(8) -0.1728(6) 0.084(2) Uani 1 1 d DU . .
H53A H 0.1947 1.0726 -0.1769 0.100 Uiso 1 1 calc R . .
H53B H 0.1651 1.0222 -0.1426 0.100 Uiso 1 1 calc R . .
C54A C 0.1459(6) 0.9833(10) -0.2456(7) 0.092(3) Uani 1 1 d DU . .
H54A H 0.1174 1.0213 -0.2653 0.138 Uiso 1 1 calc R . .
H54B H 0.1358 0.9240 -0.2418 0.138 Uiso 1 1 calc R . .
H54C H 0.1613 0.9836 -0.2770 0.138 Uiso 1 1 calc R . .
C61A C 0.2596(4) 0.8433(6) 0.5897(5) 0.0525(17) Uani 1 1 d DU . .
H61A H 0.2894 0.8745 0.6227 0.063 Uiso 1 1 calc R . .
H61B H 0.2650 0.7806 0.6011 0.063 Uiso 1 1 calc R . .
C62A C 0.2185(3) 0.8730(6) 0.6027(5) 0.0557(16) Uani 1 1 d DU . .
H62A H 0.2089 0.9324 0.5835 0.067 Uiso 1 1 calc R . .
H62B H 0.2294 0.8754 0.6546 0.067 Uiso 1 1 calc R . .
C63A C 0.1753(4) 0.8143(7) 0.5690(6) 0.0654(18) Uani 1 1 d DU . .
H63A H 0.1846 0.7549 0.5885 0.078 Uiso 1 1 calc R . .
H63B H 0.1643 0.8115 0.5171 0.078 Uiso 1 1 calc R . .
C64A C 0.1342(4) 0.8468(9) 0.5829(8) 0.076(2) Uani 1 1 d DU . .
H64A H 0.1476 0.8819 0.6263 0.115 Uiso 1 1 calc R . .
H64B H 0.1165 0.7972 0.5886 0.115 Uiso 1 1 calc R . .
H64C H 0.1120 0.8823 0.5426 0.115 Uiso 1 1 calc R . .
C1B C 0.1206(2) 0.4706(5) 0.5375(4) 0.0293(13) Uani 1 1 d U . .
C2B C 0.1254(3) 0.4104(6) 0.4905(4) 0.0315(15) Uani 1 1 d U . .
H2B H 0.1199 0.4291 0.4447 0.038 Uiso 1 1 calc R . .
C3B C 0.1380(3) 0.3239(5) 0.5105(4) 0.0316(15) Uani 1 1 d DU . .
C4B C 0.1505(3) 0.2075(6) 0.5939(4) 0.0340(16) Uani 1 1 d U . .
C5B C 0.1535(3) 0.1759(6) 0.6586(5) 0.0416(19) Uani 1 1 d U . .
H5B H 0.1604 0.1165 0.6715 0.050 Uiso 1 1 calc R . .
C6B C 0.1462(3) 0.2333(6) 0.7019(4) 0.0340(15) Uani 1 1 d U . .
H6B H 0.1480 0.2125 0.7453 0.041 Uiso 1 1 calc R . .
C7B C 0.1151(3) 0.3577(6) 0.7869(4) 0.0342(15) Uani 1 1 d U . .
C8B C 0.1189(3) 0.4172(6) 0.8380(4) 0.0364(16) Uani 1 1 d U . .
H8B H 0.1102 0.3993 0.8736 0.044 Uiso 1 1 calc R . .
C9B C 0.1349(3) 0.5016(5) 0.8402(4) 0.0353(15) Uani 1 1 d DU . .
C10B C 0.1508(3) 0.6175(5) 0.7769(4) 0.0369(17) Uani 1 1 d DU . .
C11B C 0.1575(3) 0.6481(6) 0.7193(4) 0.0386(18) Uani 1 1 d U . .
H11B H 0.1680 0.7061 0.7194 0.046 Uiso 1 1 calc R . .
C12B C 0.1486(2) 0.5928(6) 0.6614(4) 0.0292(14) Uani 1 1 d U . .
H12B H 0.1498 0.6144 0.6201 0.035 Uiso 1 1 calc R . .
C13B C 0.1380(2) 0.5045(6) 0.6660(4) 0.0299(15) Uani 1 1 d U . .
C14B C 0.1306(3) 0.4448(5) 0.6058(4) 0.0301(14) Uani 1 1 d U . .
C15B C 0.1367(2) 0.3542(5) 0.6236(4) 0.0258(13) Uani 1 1 d U . .
C16B C 0.1425(3) 0.2959(6) 0.5776(4) 0.0296(14) Uani 1 1 d U . .
C17B C 0.1365(2) 0.3193(6) 0.6860(4) 0.0290(14) Uani 1 1 d U . .
C18B C 0.1273(3) 0.3831(6) 0.7328(4) 0.0315(14) Uani 1 1 d U . .
C19B C 0.1359(2) 0.4708(5) 0.7258(4) 0.0279(14) Uani 1 1 d U . .
C20B C 0.1400(3) 0.5318(6) 0.7810(4) 0.0307(14) Uani 1 1 d U . .
C21B C 0.1432(2) 0.2634(4) 0.4597(3) 0.0281(14) Uani 1 1 d DU . .
O22B O 0.1351(2) 0.2867(4) 0.3997(3) 0.0386(13) Uani 1 1 d U . .
N23B N 0.1522(3) 0.1775(4) 0.4804(4) 0.0400(16) Uani 1 1 d DU . .
C24B C 0.1574(4) 0.1455(6) 0.5445(5) 0.0415(19) Uani 1 1 d U . .
O25B O 0.1666(3) 0.0689(5) 0.5609(4) 0.066(2) Uani 1 1 d U . .
C26B C 0.1405(2) 0.5651(4) 0.8965(3) 0.0308(15) Uani 1 1 d DU . .
O27B O 0.1323(3) 0.5409(5) 0.9444(3) 0.0497(16) Uani 1 1 d DU . .
N28B N 0.1506(3) 0.6501(4) 0.8889(3) 0.0461(17) Uani 1 1 d DU . .
C29B C 0.1578(4) 0.6811(4) 0.8332(4) 0.050(2) Uani 1 1 d DU . .
O30B O 0.1653(5) 0.7571(5) 0.8310(5) 0.093(4) Uani 1 1 d DU . .
C31B C 0.10183(19) 0.5587(3) 0.5063(3) 0.0312(13) Uani 1 1 d GU . .
C32B C 0.0644(2) 0.6049(4) 0.5129(3) 0.0356(15) Uani 1 1 d GU . .
H32B H 0.0492 0.5883 0.5412 0.043 Uiso 1 1 calc R . .
C33B C 0.0536(2) 0.6804(3) 0.4697(4) 0.0438(17) Uani 1 1 d GU . .
H33B H 0.0300 0.7231 0.4641 0.053 Uiso 1 1 calc R . .
C34B C 0.0844(2) 0.6808(4) 0.4365(3) 0.0453(18) Uani 1 1 d GU . .
H34B H 0.0850 0.7238 0.4047 0.054 Uiso 1 1 calc R . .
C35B C 0.11421(19) 0.6056(4) 0.4591(3) 0.0374(15) Uani 1 1 d GU . .
H35B H 0.1382 0.5894 0.4451 0.045 Uiso 1 1 calc R . .
C36B C 0.0196(2) 0.4506(4) 0.3641(4) 0.056(2) Uani 1 1 d GU . .
H36B H 0.0347 0.3972 0.3851 0.067 Uiso 1 1 calc R . .
C37B C -0.0178(2) 0.4928(5) 0.3735(4) 0.052(2) Uani 1 1 d GU . .
H37B H -0.0322 0.4725 0.4019 0.062 Uiso 1 1 calc R . .
C38B C -0.0300(2) 0.5705(5) 0.3329(4) 0.059(2) Uani 1 1 d GU . .
H38B H -0.0540 0.6114 0.3295 0.071 Uiso 1 1 calc R . .
C39B C -0.0001(2) 0.5765(5) 0.2985(3) 0.066(2) Uani 1 1 d GU . .
H39B H -0.0005 0.6220 0.2679 0.079 Uiso 1 1 calc R . .
C40B C 0.0306(2) 0.5024(5) 0.3177(4) 0.056(2) Uani 1 1 d GU . .
H40B H 0.0543 0.4897 0.3023 0.067 Uiso 1 1 calc R . .
C41B C 0.0952(2) 0.2709(3) 0.7883(3) 0.0380(15) Uani 1 1 d GU . .
C42B C 0.0571(2) 0.2281(4) 0.7300(2) 0.0413(16) Uani 1 1 d GU . .
H42B H 0.0397 0.2503 0.6831 0.050 Uiso 1 1 calc R . .
C43B C 0.0494(2) 0.1463(4) 0.7541(3) 0.0459(18) Uani 1 1 d GU . .
H43B H 0.0261 0.1041 0.7262 0.055 Uiso 1 1 calc R . .
C44B C 0.0828(2) 0.1385(3) 0.8274(3) 0.0456(18) Uani 1 1 d GU . .
H44B H 0.0857 0.0903 0.8570 0.055 Uiso 1 1 calc R . .
C45B C 0.11114(19) 0.2155(4) 0.8485(2) 0.0374(15) Uani 1 1 d GU . .
H45B H 0.1363 0.2278 0.8947 0.045 Uiso 1 1 calc R . .
C46B C 0.0049(2) 0.3527(3) 0.8173(3) 0.0428(17) Uani 1 1 d GU . .
H46B H 0.0115 0.4100 0.8075 0.051 Uiso 1 1 calc R . .
C47B C -0.02949(19) 0.2945(4) 0.7675(2) 0.0392(17) Uani 1 1 d GU . .
H47B H -0.0499 0.3062 0.7186 0.047 Uiso 1 1 calc R . .
C48B C -0.0280(2) 0.2160(4) 0.8036(3) 0.0487(19) Uani 1 1 d GU . .
H48B H -0.0472 0.1658 0.7831 0.058 Uiso 1 1 calc R . .
C49B C 0.0073(2) 0.2256(4) 0.8757(3) 0.0491(19) Uani 1 1 d GU . .
H49B H 0.0159 0.1829 0.9119 0.059 Uiso 1 1 calc R . .
C50B C 0.02762(19) 0.3100(4) 0.8841(2) 0.0400(17) Uani 1 1 d GU . .
H50B H 0.0521 0.3338 0.9270 0.048 Uiso 1 1 calc R . .
C51B C 0.1562(4) 0.1131(7) 0.4305(5) 0.0565(19) Uani 1 1 d DU . .
H51C H 0.1783 0.0657 0.4584 0.068 Uiso 1 1 calc R . .
H51D H 0.1708 0.1420 0.4030 0.068 Uiso 1 1 calc R . .
C52B C 0.1080(4) 0.0749(7) 0.3796(6) 0.0668(19) Uani 1 1 d DU . .
H52C H 0.0919 0.0530 0.4075 0.080 Uiso 1 1 calc R . .
H52D H 0.0875 0.1221 0.3487 0.080 Uiso 1 1 calc R . .
C53B C 0.1093(5) 0.0029(6) 0.3329(6) 0.070(2) Uani 1 1 d DU . .
H53C H 0.1352 0.0155 0.3192 0.084 Uiso 1 1 calc R . .
H53D H 0.0780 0.0024 0.2888 0.084 Uiso 1 1 calc R . .
C54B C 0.1178(6) -0.0858(7) 0.3656(7) 0.080(3) Uani 1 1 d DU . .
H54D H 0.1435 -0.0827 0.4149 0.120 Uiso 1 1 calc R . .
H54E H 0.1278 -0.1254 0.3384 0.120 Uiso 1 1 calc R . .
H54F H 0.0878 -0.1071 0.3650 0.120 Uiso 1 1 calc R . .
C61B C 0.1568(5) 0.7080(8) 0.9488(7) 0.071(2) Uani 1 1 d DU . .
H61C H 0.1798 0.7552 0.9535 0.085 Uiso 1 1 calc R . .
H61D H 0.1708 0.6743 0.9937 0.085 Uiso 1 1 calc R . .
C62B C 0.1091(4) 0.7466(8) 0.9369(7) 0.078(2) Uani 1 1 d DU . .
H62C H 0.0909 0.7644 0.8865 0.093 Uiso 1 1 calc R . .
H62D H 0.0898 0.7011 0.9455 0.093 Uiso 1 1 calc R . .
C63B C 0.1131(6) 0.8232(7) 0.9829(8) 0.082(2) Uani 1 1 d DU . .
H63C H 0.1380 0.8108 1.0322 0.099 Uiso 1 1 calc R . .
H63D H 0.0817 0.8318 0.9837 0.099 Uiso 1 1 calc R . .
C64B C 0.1266(7) 0.9059(8) 0.9581(9) 0.101(3) Uani 1 1 d DU . .
H64D H 0.1453 0.8919 0.9326 0.151 Uiso 1 1 calc R . .
H64E H 0.1462 0.9424 0.9993 0.151 Uiso 1 1 calc R . .
H64F H 0.0970 0.9371 0.9262 0.151 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14A C1A C2A 119.4(6) . . ?
C14A C1A C31A 124.5(5) . . ?
C2A C1A C31A 115.9(6) . . ?
C3A C2A C1A 121.4(7) . . ?
C3A C2A H2A 119.3 . . ?
C1A C2A H2A 119.3 . . ?
C16A C3A C2A 118.7(6) . . ?
C16A C3A C21A 122.3(7) . . ?
C2A C3A C21A 119.0(7) . . ?
C5A C4A C16A 121.4(6) . . ?
C5A C4A C24A 118.6(6) . . ?
C16A C4A C24A 119.9(6) . . ?
C6A C5A C4A 118.9(6) . . ?
C6A C5A H5A 120.5 . . ?
C4A C5A H5A 120.5 . . ?
C17A C6A C5A 122.2(6) . . ?
C17A C6A H6A 118.9 . . ?
C5A C6A H6A 118.9 . . ?
C8A C7A C18A 120.6(6) . . ?
C8A C7A C41A 117.9(6) . . ?
C18A C7A C41A 121.6(5) . . ?
C9A C8A C7A 121.7(7) . . ?
C9A C8A H8A 119.1 . . ?
C7A C8A H8A 119.1 . . ?
C8A C9A C20A 119.4(6) . . ?
C8A C9A C26A 119.8(6) . . ?
C20A C9A C26A 120.7(6) . . ?
C11A C10A C20A 120.0(6) . . ?
C11A C10A C29A 120.8(6) . . ?
C20A C10A C29A 119.1(6) . . ?
C10A C11A C12A 121.3(6) . . ?
C10A C11A H11A 119.3 . . ?
C12A C11A H11A 119.3 . . ?
C11A C12A C13A 122.0(6) . . ?
C11A C12A H12A 119.0 . . ?
C13A C12A H12A 119.0 . . ?
C12A C13A C19A 118.2(5) . . ?
C12A C13A C14A 124.3(6) . . ?
C19A C13A C14A 117.5(6) . . ?
C1A C14A C15A 118.4(6) . . ?
C1A C14A C13A 122.9(6) . . ?
C15A C14A C13A 118.2(6) . . ?
C14A C15A C16A 120.3(6) . . ?
C14A C15A C17A 121.2(6) . . ?
C16A C15A C17A 118.5(6) . . ?
C3A C16A C4A 119.9(6) . . ?
C3A C16A C15A 121.0(6) . . ?
C4A C16A C15A 119.1(6) . . ?
C6A C17A C15A 119.3(6) . . ?
C6A C17A C18A 122.2(6) . . ?
C15A C17A C18A 118.4(6) . . ?
C7A C18A C19A 118.2(5) . . ?
C7A C18A C17A 125.3(6) . . ?
C19A C18A C17A 116.3(6) . . ?
C13A C19A C20A 118.7(6) . . ?
C13A C19A C18A 122.5(5) . . ?
C20A C19A C18A 118.8(6) . . ?
C9A C20A C10A 120.4(6) . . ?
C9A C20A C19A 120.1(6) . . ?
C10A C20A C19A 119.4(6) . . ?
O22A C21A N23A 121.5(6) . . ?
O22A C21A C3A 122.3(7) . . ?
N23A C21A C3A 116.2(7) . . ?
C21A N23A C24A 125.3(6) . . ?
C21A N23A C51A 117.8(7) . . ?
C24A N23A C51A 116.7(7) . . ?
O25A C24A N23A 121.5(6) . . ?
O25A C24A C4A 122.3(7) . . ?
N23A C24A C4A 116.1(6) . . ?
O27A C26A N28A 121.8(6) . . ?
O27A C26A C9A 122.1(7) . . ?
N28A C26A C9A 116.2(6) . . ?
C29A N28A C26A 125.5(5) . . ?
C29A N28A C61A 116.2(6) . . ?
C26A N28A C61A 118.2(6) . . ?
O30A C29A N28A 120.9(6) . . ?
O30A C29A C10A 121.3(7) . . ?
N28A C29A C10A 117.7(6) . . ?
C32A C31A C35A 108.0 . . ?
C32A C31A C1A 126.8(4) . . ?
C35A C31A C1A 125.1(4) . . ?
C31A C32A C33A 108.0 . . ?
C31A C32A H32A 126.0 . . ?
C33A C32A H32A 126.0 . . ?
C34A C33A H33A 126.0 . . ?
C32A C33A H33A 126.0 . . ?
C35A C34A H34A 126.0 . . ?
C33A C34A H34A 126.0 . . ?
C34A C35A C31A 108.0 . . ?
C34A C35A H35A 126.0 . . ?
C31A C35A H35A 126.0 . . ?
C37A C36A C40A 108.0 . . ?
C37A C36A H36A 126.0 . . ?
C40A C36A H36A 126.0 . . ?
C36A C37A C38A 108.0 . . ?
C36A C37A H37A 126.0 . . ?
C38A C37A H37A 126.0 . . ?
C39A C38A C37A 108.0 . . ?
C39A C38A H38A 126.0 . . ?
C37A C38A H38A 126.0 . . ?
C38A C39A C40A 108.0 . . ?
C38A C39A H39A 126.0 . . ?
C40A C39A H39A 126.0 . . ?
C36A C40A C39A 108.0 . . ?
C36A C40A H40A 126.0 . . ?
C39A C40A H40A 126.0 . . ?
C42A C41A C45A 108.0 . . ?
C42A C41A C7A 125.9(4) . . ?
C45A C41A C7A 126.1(4) . . ?
C41A C42A C43A 108.0 . . ?
C41A C42A H42A 126.0 . . ?
C43A C42A H42A 126.0 . . ?
C44A C43A C42A 108.0 . . ?
C44A C43A H43A 126.0 . . ?
C42A C43A H43A 126.0 . . ?
C43A C44A C45A 108.0 . . ?
C43A C44A H44A 126.0 . . ?
C45A C44A H44A 126.0 . . ?
C44A C45A C41A 108.0 . . ?
C44A C45A H45A 126.0 . . ?
C41A C45A H45A 126.0 . . ?
C47A C46A C50A 108.0 . . ?
C47A C46A H46A 126.0 . . ?
C50A C46A H46A 126.0 . . ?
C46A C47A C48A 108.0 . . ?
C46A C47A H47A 126.0 . . ?
C48A C47A H47A 126.0 . . ?
C49A C48A C47A 108.0 . . ?
C49A C48A H48A 126.0 . . ?
C47A C48A H48A 126.0 . . ?
C50A C49A C48A 108.0 . . ?
C50A C49A H49A 126.0 . . ?
C48A C49A H49A 126.0 . . ?
C49A C50A C46A 108.0 . . ?
C49A C50A H50A 126.0 . . ?
C46A C50A H50A 126.0 . . ?
C52A C51A N23A 112.9(9) . . ?
C52A C51A H51A 109.0 . . ?
N23A C51A H51A 109.0 . . ?
C52A C51A H51B 109.0 . . ?
N23A C51A H51B 109.0 . . ?
H51A C51A H51B 107.8 . . ?
C51A C52A C53A 110.5(9) . . ?
C51A C52A H52A 109.6 . . ?
C53A C52A H52A 109.6 . . ?
C51A C52A H52B 109.6 . . ?
C53A C52A H52B 109.6 . . ?
H52A C52A H52B 108.1 . . ?
C52A C53A C54A 108.8(9) . . ?
C52A C53A H53A 109.9 . . ?
C54A C53A H53A 109.9 . . ?
C52A C53A H53B 109.9 . . ?
C54A C53A H53B 109.9 . . ?
H53A C53A H53B 108.3 . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
N28A C61A C62A 114.7(8) . . ?
N28A C61A H61A 108.6 . . ?
C62A C61A H61A 108.6 . . ?
N28A C61A H61B 108.6 . . ?
C62A C61A H61B 108.6 . . ?
H61A C61A H61B 107.6 . . ?
C61A C62A C63A 112.2(7) . . ?
C61A C62A H62A 109.2 . . ?
C63A C62A H62A 109.2 . . ?
C61A C62A H62B 109.2 . . ?
C63A C62A H62B 109.2 . . ?
H62A C62A H62B 107.9 . . ?
C62A C63A C64A 110.7(8) . . ?
C62A C63A H63A 109.5 . . ?
C64A C63A H63A 109.5 . . ?
C62A C63A H63B 109.5 . . ?
C64A C63A H63B 109.5 . . ?
H63A C63A H63B 108.1 . . ?
C63A C64A H64A 109.5 . . ?
C63A C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C63A C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C14B C1B C2B 119.8(8) . . ?
C14B C1B C31B 124.8(7) . . ?
C2B C1B C31B 115.3(7) . . ?
C3B C2B C1B 121.1(7) . . ?
C3B C2B H2B 119.4 . . ?
C1B C2B H2B 119.4 . . ?
C2B C3B C16B 118.4(6) . . ?
C2B C3B C21B 119.2(6) . . ?
C16B C3B C21B 122.4(7) . . ?
C16B C4B C5B 120.0(7) . . ?
C16B C4B C24B 120.8(8) . . ?
C5B C4B C24B 119.1(8) . . ?
C6B C5B C4B 117.9(8) . . ?
C6B C5B H5B 121.1 . . ?
C4B C5B H5B 121.1 . . ?
C5B C6B C17B 123.4(8) . . ?
C5B C6B H6B 118.3 . . ?
C17B C6B H6B 118.3 . . ?
C8B C7B C18B 119.3(8) . . ?
C8B C7B C41B 118.2(7) . . ?
C18B C7B C41B 122.3(7) . . ?
C7B C8B C9B 123.5(7) . . ?
C7B C8B H8B 118.2 . . ?
C9B C8B H8B 118.2 . . ?
C8B C9B C20B 117.6(6) . . ?
C8B C9B C26B 123.6(7) . . ?
C20B C9B C26B 118.3(7) . . ?
C20B C10B C11B 120.8(6) . . ?
C20B C10B C29B 122.4(7) . . ?
C11B C10B C29B 116.7(7) . . ?
C10B C11B C12B 120.1(8) . . ?
C10B C11B H11B 119.9 . . ?
C12B C11B H11B 119.9 . . ?
C13B C12B C11B 118.6(7) . . ?
C13B C12B H12B 120.7 . . ?
C11B C12B H12B 120.7 . . ?
C19B C13B C12B 122.1(7) . . ?
C19B C13B C14B 119.2(7) . . ?
C12B C13B C14B 118.7(7) . . ?
C1B C14B C15B 119.4(7) . . ?
C1B C14B C13B 125.6(8) . . ?
C15B C14B C13B 114.9(7) . . ?
C16B C15B C17B 117.4(7) . . ?
C16B C15B C14B 119.0(7) . . ?
C17B C15B C14B 123.6(6) . . ?
C15B C16B C4B 121.2(7) . . ?
C15B C16B C3B 120.9(8) . . ?
C4B C16B C3B 117.8(7) . . ?
C6B C17B C15B 119.9(7) . . ?
C6B C17B C18B 123.8(7) . . ?
C15B C17B C18B 116.3(7) . . ?
C19B C18B C7B 119.2(7) . . ?
C19B C18B C17B 117.3(7) . . ?
C7B C18B C17B 123.3(8) . . ?
C13B C19B C18B 123.1(7) . . ?
C13B C19B C20B 117.5(8) . . ?
C18B C19B C20B 119.3(7) . . ?
C10B C20B C9B 120.1(7) . . ?
C10B C20B C19B 120.2(7) . . ?
C9B C20B C19B 119.6(8) . . ?
O22B C21B N23B 121.6(6) . . ?
O22B C21B C3B 121.7(6) . . ?
N23B C21B C3B 116.3(6) . . ?
C24B N23B C21B 124.7(7) . . ?
C24B N23B C51B 116.5(7) . . ?
C21B N23B C51B 118.7(7) . . ?
O25B C24B N23B 121.9(7) . . ?
O25B C24B C4B 120.3(8) . . ?
N23B C24B C4B 117.8(8) . . ?
O27B C26B N28B 122.5(6) . . ?
O27B C26B C9B 118.4(6) . . ?
N28B C26B C9B 118.9(6) . . ?
C26B N28B C29B 124.3(6) . . ?
C26B N28B C61B 114.8(7) . . ?
C29B N28B C61B 120.8(7) . . ?
O30B C29B N28B 118.6(7) . . ?
O30B C29B C10B 125.2(7) . . ?
N28B C29B C10B 115.9(6) . . ?
C32B C31B C35B 108.0 . . ?
C32B C31B C1B 125.4(4) . . ?
C35B C31B C1B 126.3(4) . . ?
C33B C32B C31B 108.0 . . ?
C33B C32B H32B 126.0 . . ?
C31B C32B H32B 126.0 . . ?
C32B C33B C34B 108.0 . . ?
C32B C33B H33B 126.0 . . ?
C34B C33B H33B 126.0 . . ?
C35B C34B C33B 108.0 . . ?
C35B C34B H34B 126.0 . . ?
C33B C34B H34B 126.0 . . ?
C34B C35B C31B 108.0 . . ?
C34B C35B H35B 126.0 . . ?
C31B C35B H35B 126.0 . . ?
C37B C36B C40B 108.0 . . ?
C37B C36B H36B 126.0 . . ?
C40B C36B H36B 126.0 . . ?
C36B C37B C38B 108.0 . . ?
C36B C37B H37B 126.0 . . ?
C38B C37B H37B 126.0 . . ?
C39B C38B C37B 108.0 . . ?
C39B C38B H38B 126.0 . . ?
C37B C38B H38B 126.0 . . ?
C38B C39B C40B 108.0 . . ?
C38B C39B H39B 126.0 . . ?
C40B C39B H39B 126.0 . . ?
C39B C40B C36B 108.0 . . ?
C39B C40B H40B 126.0 . . ?
C36B C40B H40B 126.0 . . ?
C42B C41B C45B 108.0 . . ?
C42B C41B C7B 126.2(5) . . ?
C45B C41B C7B 125.8(5) . . ?
C43B C42B C41B 108.0 . . ?
C43B C42B H42B 126.0 . . ?
C41B C42B H42B 126.0 . . ?
C42B C43B C44B 108.0 . . ?
C42B C43B H43B 126.0 . . ?
C44B C43B H43B 126.0 . . ?
C43B C44B C45B 108.0 . . ?
C43B C44B H44B 126.0 . . ?
C45B C44B H44B 126.0 . . ?
C44B C45B C41B 108.0 . . ?
C44B C45B H45B 126.0 . . ?
C41B C45B H45B 126.0 . . ?
C47B C46B C50B 108.0 . . ?
C47B C46B H46B 126.0 . . ?
C50B C46B H46B 126.0 . . ?
C48B C47B C46B 108.0 . . ?
C48B C47B H47B 126.0 . . ?
C46B C47B H47B 126.0 . . ?
C47B C48B C49B 108.0 . . ?
C47B C48B H48B 126.0 . . ?
C49B C48B H48B 126.0 . . ?
C50B C49B C48B 108.0 . . ?
C50B C49B H49B 126.0 . . ?
C48B C49B H49B 126.0 . . ?
C49B C50B C46B 108.0 . . ?
C49B C50B H50B 126.0 . . ?
C46B C50B H50B 126.0 . . ?
N23B C51B C52B 112.9(8) . . ?
N23B C51B H51C 109.0 . . ?
C52B C51B H51C 109.0 . . ?
N23B C51B H51D 109.0 . . ?
C52B C51B H51D 109.0 . . ?
H51C C51B H51D 107.8 . . ?
C53B C52B C51B 116.5(9) . . ?
C53B C52B H52C 108.2 . . ?
C51B C52B H52C 108.2 . . ?
C53B C52B H52D 108.2 . . ?
C51B C52B H52D 108.2 . . ?
H52C C52B H52D 107.3 . . ?
C52B C53B C54B 115.0(9) . . ?
C52B C53B H53C 108.5 . . ?
C54B C53B H53C 108.5 . . ?
C52B C53B H53D 108.5 . . ?
C54B C53B H53D 108.5 . . ?
H53C C53B H53D 107.5 . . ?
C53B C54B H54D 109.5 . . ?
C53B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C53B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
N28B C61B C62B 111.2(9) . . ?
N28B C61B H61C 109.4 . . ?
C62B C61B H61C 109.4 . . ?
N28B C61B H61D 109.4 . . ?
C62B C61B H61D 109.4 . . ?
H61C C61B H61D 108.0 . . ?
C63B C62B C61B 114.8(10) . . ?
C63B C62B H62C 108.6 . . ?
C61B C62B H62C 108.6 . . ?
C63B C62B H62D 108.6 . . ?
C61B C62B H62D 108.6 . . ?
H62C C62B H62D 107.6 . . ?
C62B C63B C64B 113.2(10) . . ?
C62B C63B H63C 108.9 . . ?
C64B C63B H63C 108.9 . . ?
C62B C63B H63D 108.9 . . ?
C64B C63B H63D 108.9 . . ?
H63C C63B H63D 107.7 . . ?
C63B C64B H64D 109.5 . . ?
C63B C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C63B C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 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
Fe1 C34A 2.040(5) . ?
Fe1 C33A 2.041(5) . ?
Fe1 C35A 2.042(5) . ?
Fe1 C39A 2.042(5) . ?
Fe1 C32A 2.044(5) . ?
Fe1 C31A 2.045(5) . ?
Fe1 C40A 2.045(5) . ?
Fe1 C38A 2.049(5) . ?
Fe1 C36A 2.053(5) . ?
Fe1 C37A 2.056(5) . ?
Fe2 C45A 2.024(5) . ?
Fe2 C50A 2.027(5) . ?
Fe2 C41A 2.033(5) . ?
Fe2 C44A 2.034(5) . ?
Fe2 C46A 2.038(5) . ?
Fe2 C49A 2.040(5) . ?
Fe2 C42A 2.048(5) . ?
Fe2 C43A 2.049(5) . ?
Fe2 C47A 2.056(5) . ?
Fe2 C48A 2.057(5) . ?
Fe3 C34B 2.038(6) . ?
Fe3 C35B 2.039(5) . ?
Fe3 C36B 2.056(7) . ?
Fe3 C33B 2.058(6) . ?
Fe3 C31B 2.059(5) . ?
Fe3 C40B 2.062(6) . ?
Fe3 C37B 2.064(6) . ?
Fe3 C32B 2.071(5) . ?
Fe3 C39B 2.075(6) . ?
Fe3 C38B 2.076(6) . ?
Fe4 C43B 2.010(6) . ?
Fe4 C42B 2.022(6) . ?
Fe4 C44B 2.029(6) . ?
Fe4 C47B 2.036(5) . ?
Fe4 C46B 2.037(6) . ?
Fe4 C48B 2.043(6) . ?
Fe4 C50B 2.045(6) . ?
Fe4 C49B 2.049(6) . ?
Fe4 C41B 2.049(6) . ?
Fe4 C45B 2.054(6) . ?
C1A C14A 1.409(10) . ?
C1A C2A 1.426(9) . ?
C1A C31A 1.488(8) . ?
C2A C3A 1.399(10) . ?
C2A H2A 0.9500 . ?
C3A C16A 1.380(10) . ?
C3A C21A 1.461(9) . ?
C4A C5A 1.404(10) . ?
C4A C16A 1.407(9) . ?
C4A C24A 1.492(9) . ?
C5A C6A 1.390(9) . ?
C5A H5A 0.9500 . ?
C6A C17A 1.378(9) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.398(9) . ?
C7A C18A 1.402(10) . ?
C7A C41A 1.500(8) . ?
C8A C9A 1.375(9) . ?
C8A H8A 0.9500 . ?
C9A C20A 1.416(9) . ?
C9A C26A 1.486(9) . ?
C10A C11A 1.355(10) . ?
C10A C20A 1.428(9) . ?
C10A C29A 1.488(9) . ?
C11A C12A 1.368(9) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.408(9) . ?
C12A H12A 0.9500 . ?
C13A C19A 1.429(9) . ?
C13A C14A 1.478(8) . ?
C14A C15A 1.410(9) . ?
C15A C16A 1.424(8) . ?
C15A C17A 1.451(9) . ?
C17A C18A 1.481(8) . ?
C18A C19A 1.442(9) . ?
C19A C20A 1.431(8) . ?
C21A O22A 1.218(9) . ?
C21A N23A 1.386(10) . ?
N23A C24A 1.393(10) . ?
N23A C51A 1.490(10) . ?
C24A O25A 1.205(9) . ?
C26A O27A 1.213(9) . ?
C26A N28A 1.403(10) . ?
N28A C29A 1.386(10) . ?
N28A C61A 1.486(9) . ?
C29A O30A 1.207(9) . ?
C31A C32A 1.4200 . ?
C31A C35A 1.4200 . ?
C32A C33A 1.4200 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.4200 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.4200 . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9500 . ?
C36A C37A 1.4200 . ?
C36A C40A 1.4200 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.4200 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.4200 . ?
C38A H38A 0.9500 . ?
C39A C40A 1.4200 . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.4200 . ?
C41A C45A 1.4200 . ?
C42A C43A 1.4200 . ?
C42A H42A 0.9500 . ?
C43A C44A 1.4200 . ?
C43A H43A 0.9500 . ?
C44A C45A 1.4200 . ?
C44A H44A 0.9500 . ?
C45A H45A 0.9500 . ?
C46A C47A 1.4200 . ?
C46A C50A 1.4200 . ?
C46A H46A 0.9500 . ?
C47A C48A 1.4200 . ?
C47A H47A 0.9500 . ?
C48A C49A 1.4200 . ?
C48A H48A 0.9500 . ?
C49A C50A 1.4200 . ?
C49A H49A 0.9500 . ?
C50A H50A 0.9500 . ?
C51A C52A 1.487(9) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C52A C53A 1.502(9) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C53A C54A 1.510(9) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C61A C62A 1.49(2) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C62A C63A 1.497(8) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C63A C64A 1.52(2) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C1B C14B 1.389(11) . ?
C1B C2B 1.416(11) . ?
C1B C31B 1.505(9) . ?
C2B C3B 1.397(12) . ?
C2B H2B 0.9500 . ?
C3B C16B 1.427(11) . ?
C3B C21B 1.49(1) . ?
C4B C16B 1.399(12) . ?
C4B C5B 1.415(12) . ?
C4B C24B 1.501(10) . ?
C5B C6B 1.365(12) . ?
C5B H5B 0.9500 . ?
C6B C17B 1.366(13) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.380(12) . ?
C7B C18B 1.415(11) . ?
C7B C41B 1.478(10) . ?
C8B C9B 1.383(13) . ?
C8B H8B 0.9500 . ?
C9B C20B 1.412(11) . ?
C9B C26B 1.49(1) . ?
C10B C20B 1.375(12) . ?
C10B C11B 1.406(11) . ?
C10B C29B 1.48(1) . ?
C11B C12B 1.413(10) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.412(12) . ?
C12B H12B 0.9500 . ?
C13B C19B 1.396(11) . ?
C13B C14B 1.502(10) . ?
C14B C15B 1.436(12) . ?
C15B C16B 1.396(10) . ?
C15B C17B 1.427(11) . ?
C17B C18B 1.511(10) . ?
C18B C19B 1.397(12) . ?
C19B C20B 1.457(10) . ?
C21B O22B 1.228(8) . ?
C21B N23B 1.383(5) . ?
N23B C24B 1.380(11) . ?
N23B C51B 1.495(10) . ?
C24B O25B 1.226(12) . ?
C26B O27B 1.21(1) . ?
C26B N28B 1.374(5) . ?
N28B C29B 1.38(1) . ?
N28B C61B 1.487(12) . ?
C29B O30B 1.20(1) . ?
C31B C32B 1.4200 . ?
C31B C35B 1.4200 . ?
C32B C33B 1.4200 . ?
C32B H32B 0.9500 . ?
C33B C34B 1.4200 . ?
C33B H33B 0.9500 . ?
C34B C35B 1.4200 . ?
C34B H34B 0.9500 . ?
C35B H35B 0.9500 . ?
C36B C37B 1.4200 . ?
C36B C40B 1.4200 . ?
C36B H36B 0.9500 . ?
C37B C38B 1.4200 . ?
C37B H37B 0.9500 . ?
C38B C39B 1.4200 . ?
C38B H38B 0.9500 . ?
C39B C40B 1.4200 . ?
C39B H39B 0.9500 . ?
C40B H40B 0.9500 . ?
C41B C42B 1.4200 . ?
C41B C45B 1.4200 . ?
C42B C43B 1.4200 . ?
C42B H42B 0.9500 . ?
C43B C44B 1.4200 . ?
C43B H43B 0.9500 . ?
C44B C45B 1.4200 . ?
C44B H44B 0.9500 . ?
C45B H45B 0.9500 . ?
C46B C47B 1.4200 . ?
C46B C50B 1.4200 . ?
C46B H46B 0.9500 . ?
C47B C48B 1.4200 . ?
C47B H47B 0.9500 . ?
C48B C49B 1.4200 . ?
C48B H48B 0.9500 . ?
C49B C50B 1.4200 . ?
C49B H49B 0.9500 . ?
C50B H50B 0.9500 . ?
C51B C52B 1.50(2) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52B C53B 1.496(8) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53B C54B 1.499(9) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C61B C62B 1.50(2) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C62B C63B 1.50(2) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C63B C64B 1.51(2) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 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
C14A C1A C2A C3A 0.2(10) . . . . ?
C31A C1A C2A C3A -174.1(6) . . . . ?
C1A C2A C3A C16A 5.3(11) . . . . ?
C1A C2A C3A C21A -177.8(7) . . . . ?
C16A C4A C5A C6A 4.3(10) . . . . ?
C24A C4A C5A C6A -178.6(7) . . . . ?
C4A C5A C6A C17A -3.7(10) . . . . ?
C18A C7A C8A C9A 6.8(11) . . . . ?
C41A C7A C8A C9A -172.8(6) . . . . ?
C7A C8A C9A C20A 0.3(10) . . . . ?
C7A C8A C9A C26A 178.2(7) . . . . ?
C20A C10A C11A C12A 4.7(10) . . . . ?
C29A C10A C11A C12A -179.7(6) . . . . ?
C10A C11A C12A C13A -4.2(10) . . . . ?
C11A C12A C13A C19A -0.9(9) . . . . ?
C11A C12A C13A C14A -179.3(6) . . . . ?
C2A C1A C14A C15A -7.9(10) . . . . ?
C31A C1A C14A C15A 165.9(6) . . . . ?
C2A C1A C14A C13A 164.7(6) . . . . ?
C31A C1A C14A C13A -21.5(10) . . . . ?
C12A C13A C14A C1A -15.8(10) . . . . ?
C19A C13A C14A C1A 165.8(6) . . . . ?
C12A C13A C14A C15A 156.8(6) . . . . ?
C19A C13A C14A C15A -21.6(9) . . . . ?
C1A C14A C15A C16A 10.2(10) . . . . ?
C13A C14A C15A C16A -162.8(6) . . . . ?
C1A C14A C15A C17A -168.2(6) . . . . ?
C13A C14A C15A C17A 18.9(9) . . . . ?
C2A C3A C16A C4A 177.9(7) . . . . ?
C21A C3A C16A C4A 1.1(11) . . . . ?
C2A C3A C16A C15A -3.0(11) . . . . ?
C21A C3A C16A C15A -179.8(7) . . . . ?
C5A C4A C16A C3A -179.6(7) . . . . ?
C24A C4A C16A C3A 3.3(11) . . . . ?
C5A C4A C16A C15A 1.3(10) . . . . ?
C24A C4A C16A C15A -175.8(7) . . . . ?
C14A C15A C16A C3A -4.8(11) . . . . ?
C17A C15A C16A C3A 173.6(7) . . . . ?
C14A C15A C16A C4A 174.3(6) . . . . ?
C17A C15A C16A C4A -7.3(10) . . . . ?
C5A C6A C17A C15A -2.4(10) . . . . ?
C5A C6A C17A C18A -178.0(6) . . . . ?
C14A C15A C17A C6A -173.7(6) . . . . ?
C16A C15A C17A C6A 7.9(10) . . . . ?
C14A C15A C17A C18A 2.1(10) . . . . ?
C16A C15A C17A C18A -176.3(6) . . . . ?
C8A C7A C18A C19A -12.7(10) . . . . ?
C41A C7A C18A C19A 166.9(6) . . . . ?
C8A C7A C18A C17A 161.6(7) . . . . ?
C41A C7A C18A C17A -18.8(10) . . . . ?
C6A C17A C18A C7A -18.5(11) . . . . ?
C15A C17A C18A C7A 165.8(6) . . . . ?
C6A C17A C18A C19A 155.9(6) . . . . ?
C15A C17A C18A C19A -19.7(9) . . . . ?
C12A C13A C19A C20A 5.0(9) . . . . ?
C14A C13A C19A C20A -176.5(5) . . . . ?
C12A C13A C19A C18A -175.1(6) . . . . ?
C14A C13A C19A C18A 3.4(9) . . . . ?
C7A C18A C19A C13A -168.2(6) . . . . ?
C17A C18A C19A C13A 17.0(9) . . . . ?
C7A C18A C19A C20A 11.7(9) . . . . ?
C17A C18A C19A C20A -163.1(6) . . . . ?
C8A C9A C20A C10A 178.3(6) . . . . ?
C26A C9A C20A C10A 0.4(10) . . . . ?
C8A C9A C20A C19A -1.2(10) . . . . ?
C26A C9A C20A C19A -179.0(6) . . . . ?
C11A C10A C20A C9A -179.8(6) . . . . ?
C29A C10A C20A C9A 4.6(9) . . . . ?
C11A C10A C20A C19A -0.4(9) . . . . ?
C29A C10A C20A C19A -176.0(6) . . . . ?
C13A C19A C20A C9A 174.9(6) . . . . ?
C18A C19A C20A C9A -4.9(9) . . . . ?
C13A C19A C20A C10A -4.5(9) . . . . ?
C18A C19A C20A C10A 175.7(6) . . . . ?
C16A C3A C21A O22A 175.2(8) . . . . ?
C2A C3A C21A O22A -1.6(12) . . . . ?
C16A C3A C21A N23A -2.2(11) . . . . ?
C2A C3A C21A N23A -179.0(7) . . . . ?
O22A C21A N23A C24A -178.9(9) . . . . ?
C3A C21A N23A C24A -1.6(12) . . . . ?
O22A C21A N23A C51A 5.4(13) . . . . ?
C3A C21A N23A C51A -177.2(8) . . . . ?
C21A N23A C24A O25A -176.9(8) . . . . ?
C51A N23A C24A O25A -1.2(13) . . . . ?
C21A N23A C24A C4A 5.7(12) . . . . ?
C51A N23A C24A C4A -178.6(7) . . . . ?
C5A C4A C24A O25A -1.0(12) . . . . ?
C16A C4A C24A O25A 176.1(8) . . . . ?
C5A C4A C24A N23A 176.3(7) . . . . ?
C16A C4A C24A N23A -6.5(11) . . . . ?
C8A C9A C26A O27A -1.3(12) . . . . ?
C20A C9A C26A O27A 176.6(7) . . . . ?
C8A C9A C26A N28A 178.5(7) . . . . ?
C20A C9A C26A N28A -3.7(10) . . . . ?
O27A C26A N28A C29A -178.4(8) . . . . ?
C9A C26A N28A C29A 1.9(11) . . . . ?
O27A C26A N28A C61A 2.7(11) . . . . ?
C9A C26A N28A C61A -177.0(7) . . . . ?
C26A N28A C29A O30A -177.6(7) . . . . ?
C61A N28A C29A O30A 1.4(11) . . . . ?
C26A N28A C29A C10A 3.0(11) . . . . ?
C61A N28A C29A C10A -178.0(7) . . . . ?
C11A C10A C29A O30A -1.3(11) . . . . ?
C20A C10A C29A O30A 174.3(7) . . . . ?
C11A C10A C29A N28A 178.2(6) . . . . ?
C20A C10A C29A N28A -6.3(10) . . . . ?
C14A C1A C31A C32A -41.4(9) . . . . ?
C2A C1A C31A C32A 132.6(6) . . . . ?
C14A C1A C31A C35A 135.6(6) . . . . ?
C2A C1A C31A C35A -50.4(7) . . . . ?
C35A C31A C32A C33A 0.0 . . . . ?
C1A C31A C32A C33A 177.4(6) . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C31A 0.0 . . . . ?
C32A C31A C35A C34A 0.0 . . . . ?
C1A C31A C35A C34A -177.4(5) . . . . ?
C40A C36A C37A C38A 0.0 . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C37A C36A C40A C39A 0.0 . . . . ?
C38A C39A C40A C36A 0.0 . . . . ?
C8A C7A C41A C42A 133.7(6) . . . . ?
C18A C7A C41A C42A -45.9(8) . . . . ?
C8A C7A C41A C45A -47.6(8) . . . . ?
C18A C7A C41A C45A 132.8(6) . . . . ?
C45A C41A C42A C43A 0.0 . . . . ?
C7A C41A C42A C43A 178.9(5) . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
C42A C43A C44A C45A 0.0 . . . . ?
C43A C44A C45A C41A 0.0 . . . . ?
C42A C41A C45A C44A 0.0 . . . . ?
C7A C41A C45A C44A -178.9(5) . . . . ?
C50A C46A C47A C48A 0.0 . . . . ?
C46A C47A C48A C49A 0.0 . . . . ?
C47A C48A C49A C50A 0.0 . . . . ?
C48A C49A C50A C46A 0.0 . . . . ?
C47A C46A C50A C49A 0.0 . . . . ?
C21A N23A C51A C52A -108.1(10) . . . . ?
C24A N23A C51A C52A 75.9(12) . . . . ?
N23A C51A C52A C53A 85.6(12) . . . . ?
C51A C52A C53A C54A 171.0(12) . . . . ?
C29A N28A C61A C62A 78.5(10) . . . . ?
C26A N28A C61A C62A -102.4(9) . . . . ?
N28A C61A C62A C63A 72.9(11) . . . . ?
C61A C62A C63A C64A -179.6(10) . . . . ?
C14B C1B C2B C3B 2.8(10) . . . . ?
C31B C1B C2B C3B -173.8(6) . . . . ?
C1B C2B C3B C16B 4.4(11) . . . . ?
C1B C2B C3B C21B -179.2(6) . . . . ?
C16B C4B C5B C6B 3.0(13) . . . . ?
C24B C4B C5B C6B -178.9(8) . . . . ?
C4B C5B C6B C17B -0.3(13) . . . . ?
C18B C7B C8B C9B -0.8(12) . . . . ?
C41B C7B C8B C9B -177.0(7) . . . . ?
C7B C8B C9B C20B 10.3(12) . . . . ?
C7B C8B C9B C26B -178.1(7) . . . . ?
C20B C10B C11B C12B 6.1(14) . . . . ?
C29B C10B C11B C12B -176.2(9) . . . . ?
C10B C11B C12B C13B -6.6(12) . . . . ?
C11B C12B C13B C19B 0.3(11) . . . . ?
C11B C12B C13B C14B -177.6(7) . . . . ?
C2B C1B C14B C15B -11.6(10) . . . . ?
C31B C1B C14B C15B 164.7(6) . . . . ?
C2B C1B C14B C13B 165.5(7) . . . . ?
C31B C1B C14B C13B -18.3(11) . . . . ?
C19B C13B C14B C1B 164.4(7) . . . . ?
C12B C13B C14B C1B -17.8(11) . . . . ?
C19B C13B C14B C15B -18.5(9) . . . . ?
C12B C13B C14B C15B 159.4(6) . . . . ?
C1B C14B C15B C16B 13.1(10) . . . . ?
C13B C14B C15B C16B -164.2(6) . . . . ?
C1B C14B C15B C17B -165.9(6) . . . . ?
C13B C14B C15B C17B 16.7(10) . . . . ?
C17B C15B C16B C4B -3.4(10) . . . . ?
C14B C15B C16B C4B 177.6(7) . . . . ?
C17B C15B C16B C3B 173.1(6) . . . . ?
C14B C15B C16B C3B -5.9(10) . . . . ?
C5B C4B C16B C15B -1.1(12) . . . . ?
C24B C4B C16B C15B -179.2(7) . . . . ?
C5B C4B C16B C3B -177.7(8) . . . . ?
C24B C4B C16B C3B 4.2(11) . . . . ?
C2B C3B C16B C15B -2.7(10) . . . . ?
C21B C3B C16B C15B -179.0(6) . . . . ?
C2B C3B C16B C4B 173.9(7) . . . . ?
C21B C3B C16B C4B -2.4(11) . . . . ?
C5B C6B C17B C15B -4.2(12) . . . . ?
C5B C6B C17B C18B 178.7(8) . . . . ?
C16B C15B C17B C6B 6.0(10) . . . . ?
C14B C15B C17B C6B -175.0(7) . . . . ?
C16B C15B C17B C18B -176.8(6) . . . . ?
C14B C15B C17B C18B 2.3(10) . . . . ?
C8B C7B C18B C19B -9.7(11) . . . . ?
C41B C7B C18B C19B 166.3(6) . . . . ?
C8B C7B C18B C17B 164.3(7) . . . . ?
C41B C7B C18B C17B -19.7(11) . . . . ?
C6B C17B C18B C19B 156.5(7) . . . . ?
C15B C17B C18B C19B -20.6(9) . . . . ?
C6B C17B C18B C7B -17.6(11) . . . . ?
C15B C17B C18B C7B 165.3(7) . . . . ?
C12B C13B C19B C18B -177.4(7) . . . . ?
C14B C13B C19B C18B 0.4(11) . . . . ?
C12B C13B C19B C20B 6.2(10) . . . . ?
C14B C13B C19B C20B -176.0(6) . . . . ?
C7B C18B C19B C13B -166.1(7) . . . . ?
C17B C18B C19B C13B 19.5(10) . . . . ?
C7B C18B C19B C20B 10.2(10) . . . . ?
C17B C18B C19B C20B -164.2(6) . . . . ?
C11B C10B C20B C9B 178.1(8) . . . . ?
C29B C10B C20B C9B 0.5(13) . . . . ?
C11B C10B C20B C19B 0.7(13) . . . . ?
C29B C10B C20B C19B -176.9(8) . . . . ?
C8B C9B C20B C10B 173.2(8) . . . . ?
C26B C9B C20B C10B 1.1(11) . . . . ?
C8B C9B C20B C19B -9.4(11) . . . . ?
C26B C9B C20B C19B 178.5(6) . . . . ?
C13B C19B C20B C10B -6.7(11) . . . . ?
C18B C19B C20B C10B 176.8(7) . . . . ?
C13B C19B C20B C9B 175.9(7) . . . . ?
C18B C19B C20B C9B -0.6(10) . . . . ?
C2B C3B C21B O22B -2.5(10) . . . . ?
C16B C3B C21B O22B 173.8(7) . . . . ?
C2B C3B C21B N23B -175.5(7) . . . . ?
C16B C3B C21B N23B 0.8(10) . . . . ?
O22B C21B N23B C24B -174.1(8) . . . . ?
C3B C21B N23B C24B -1.2(12) . . . . ?
O22B C21B N23B C51B 5.2(11) . . . . ?
C3B C21B N23B C51B 178.1(7) . . . . ?
C21B N23B C24B O25B -178.0(9) . . . . ?
C51B N23B C24B O25B 2.7(15) . . . . ?
C21B N23B C24B C4B 3.0(14) . . . . ?
C51B N23B C24B C4B -176.3(8) . . . . ?
C16B C4B C24B O25B 176.4(10) . . . . ?
C5B C4B C24B O25B -1.7(14) . . . . ?
C16B C4B C24B N23B -4.5(13) . . . . ?
C5B C4B C24B N23B 177.3(9) . . . . ?
C8B C9B C26B O27B 2.6(11) . . . . ?
C20B C9B C26B O27B 174.2(7) . . . . ?
C8B C9B C26B N28B -171.8(8) . . . . ?
C20B C9B C26B N28B -0.3(10) . . . . ?
O27B C26B N28B C29B -176.7(9) . . . . ?
C9B C26B N28B C29B -2.5(12) . . . . ?
O27B C26B N28B C61B 7.3(11) . . . . ?
C9B C26B N28B C61B -178.5(8) . . . . ?
C26B N28B C29B O30B 178.1(10) . . . . ?
C61B N28B C29B O30B -6.1(16) . . . . ?
C26B N28B C29B C10B 4.0(14) . . . . ?
C61B N28B C29B C10B 179.8(9) . . . . ?
C20B C10B C29B O30B -176.7(12) . . . . ?
C11B C10B C29B O30B 5.6(17) . . . . ?
C20B C10B C29B N28B -3.0(14) . . . . ?
C11B C10B C29B N28B 179.3(9) . . . . ?
C14B C1B C31B C32B -43.5(9) . . . . ?
C2B C1B C31B C32B 132.9(6) . . . . ?
C14B C1B C31B C35B 144.1(6) . . . . ?
C2B C1B C31B C35B -39.5(8) . . . . ?
C35B C31B C32B C33B 0.0 . . . . ?
C1B C31B C32B C33B -173.6(6) . . . . ?
C31B C32B C33B C34B 0.0 . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C33B C34B C35B C31B 0.0 . . . . ?
C32B C31B C35B C34B 0.0 . . . . ?
C1B C31B C35B C34B 173.5(6) . . . . ?
C40B C36B C37B C38B 0.0 . . . . ?
C36B C37B C38B C39B 0.0 . . . . ?
C37B C38B C39B C40B 0.0 . . . . ?
C38B C39B C40B C36B 0.0 . . . . ?
C37B C36B C40B C39B 0.0 . . . . ?
C8B C7B C41B C42B 129.1(7) . . . . ?
C18B C7B C41B C42B -47.0(9) . . . . ?
C8B C7B C41B C45B -51.0(9) . . . . ?
C18B C7B C41B C45B 132.9(6) . . . . ?
C45B C41B C42B C43B 0.0 . . . . ?
C7B C41B C42B C43B 179.9(7) . . . . ?
C41B C42B C43B C44B 0.0 . . . . ?
C42B C43B C44B C45B 0.0 . . . . ?
C43B C44B C45B C41B 0.0 . . . . ?
C42B C41B C45B C44B 0.0 . . . . ?
C7B C41B C45B C44B -179.9(7) . . . . ?
C50B C46B C47B C48B 0.0 . . . . ?
C46B C47B C48B C49B 0.0 . . . . ?
C47B C48B C49B C50B 0.0 . . . . ?
C48B C49B C50B C46B 0.0 . . . . ?
C47B C46B C50B C49B 0.0 . . . . ?
C24B N23B C51B C52B 91.4(12) . . . . ?
C21B N23B C51B C52B -87.9(12) . . . . ?
N23B C51B C52B C53B -173.6(9) . . . . ?
C51B C52B C53B C54B 85.0(15) . . . . ?
C26B N28B C61B C62B -89.1(12) . . . . ?
C29B N28B C61B C62B 94.8(13) . . . . ?
N28B C61B C62B C63B -163.9(10) . . . . ?
C61B C62B C63B C64B 77.5(18) . . . . ?
