 
data_dd39g1s 
 
_audit_creation_method            'SHELXL-2014/7' 
_audit_update_record 
; 
? 
; 
 
_shelx_SHELXL_version_number      '2014/7' 
_chemical_name_systematic 
; 
? 
; 
 
_chemical_name_common            ? 
_chemical_melting_point          ? 
_chemical_formula_moiety         ' C44 H21 F39 Fe N3 O3 ' 
_chemical_formula_sum 
 'C44 H21 F39 Fe N3 O3' 
_chemical_formula_structural     ? 
_chemical_formula_weight          1436.49 
 
_chemical_absolute_configuration ? 
_chemical_formula_iupac          ? 
_chemical_formula_analytical     ? 
_chemical_compound_source        ? 
 
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' 
 'F'  'F'   0.0171   0.0103 
 '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' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_space_group_crystal_system       triclinic 
_space_group_IT_number            2 
_space_group_name_H-M_alt         'P -1' 
_space_group_name_Hall            '-P 1' 
 
_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. 
; 
 
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    18.9287(12) 
_cell_length_b                    20.9323(13) 
_cell_length_c                    22.6097(13) 
_cell_angle_alpha                 69.132(2) 
_cell_angle_beta                  67.049(2) 
_cell_angle_gamma                 72.740(2) 
_cell_volume                      7577.4(8) 
_cell_formula_units_Z             6 
_cell_measurement_temperature    100(2) 
_cell_measurement_reflns_used      9998 
_cell_measurement_theta_min        2.27 
_cell_measurement_theta_max       25.45 
_exptl_crystal_description       'prism' 
_exptl_crystal_colour            'red' 
_exptl_crystal_density_meas      ? 
_exptl_crystal_density_method    'not measured' 
_exptl_crystal_density_diffrn     1.889 
_exptl_crystal_F_000              4242 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max          0.299 
_exptl_crystal_size_mid          0.283 
_exptl_crystal_size_min          0.13 
_exptl_crystal_id                dd39g1s 
 
_exptl_crystal_preparation 
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (-1 1 -7) scattering 
planes roughly normal to the spindle axis. 
; 
_exptl_absorpt_coefficient_mu     0.489 
_shelx_estimated_absorpt_T_min    0.868 
_shelx_estimated_absorpt_T_max    0.939 
_exptl_absorpt_correction_type   'multi-scan' 
_exptl_absorpt_correction_T_min  0.6127 
_exptl_absorpt_correction_T_max  0.7452 
_exptl_absorpt_process_details   'SADABS V2014/7 (Krause et al., 2015)' 
 
_exptl_absorpt_special_details    ? 
_exptl_special_details 
; 
One distinct cell was identified using APEX3 (Bruker, 2016). Nine 
frame series were integrated and filtered for statistical outliers 
using SAINT (Bruker, 2014) then corrected for absorption by 
multi-scan methods using SADABS v2014/7 (Krause et al., 2015). 
No decay correction was applied. 
; 
 
_diffrn_ambient_temperature      100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_wavelength_id  dd39g1s 
_diffrn_radiation_type           'MoK\a' 
_diffrn_radiation_source         'microfocus sealed tube' 
_diffrn_radiation_monochromator  'multilayer mirrors' 
_diffrn_source                    ? 
_diffrn_standards_number         ? 
_diffrn_standards_decay_%        ? 
_diffrn_standards_interval_time  ? 
 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_device       'Bruker D8 Venture/Photon 100' 
_diffrn_measurement_method       'profile data from φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number            147277 
 
_diffrn_reflns_av_unetI/netI      0.0346 
_diffrn_reflns_av_R_equivalents   0.0522 
_diffrn_reflns_limit_h_min        -22 
_diffrn_reflns_limit_h_max        22 
_diffrn_reflns_limit_k_min        -25 
_diffrn_reflns_limit_k_max        25 
_diffrn_reflns_limit_l_min        -27 
_diffrn_reflns_limit_l_max        27 
_diffrn_reflns_theta_min          2.268 
_diffrn_reflns_theta_max          25.443 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   0.996 
_diffrn_measured_fraction_theta_full  0.999 
_diffrn_reflns_Laue_measured_fraction_max    0.996 
_diffrn_reflns_Laue_measured_fraction_full   0.999 
_diffrn_reflns_point_group_measured_fraction_max   0.996 
_diffrn_reflns_point_group_measured_fraction_full  0.999 
_reflns_number_total              27918 
_reflns_number_gt                 22864 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
 
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
 
_computing_data_collection       'APEX3 V2016.9-0 (Bruker, 2016)' 
 
 
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2014)' 
_computing_data_reduction 
; 
SAINT V8.34A, XPREP v2014/2, SADABS V2014/7 (Krause et al., 2015), 
; 
_computing_structure_solution    'SHELX-2014-7 (Sheldrick, 2015)' 
_computing_structure_refinement  'SHELX-2014-7 (Sheldrick, 2015)' 
_computing_molecular_graphics 
; 
SHELXTL v2014-7 (Bruker, 2014), CrystalMaker v2.7.7 (CrystalMaker, 1994) 
; 
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)' 
 
_refine_special_details 
; 
Structure was phased by intrinsic phasing methods (Sheldrick, 
2015).  Systematic conditions suggested the ambiguous space group. 
The space group choice was confirmed by successful convergence of the 
full-matrix least-squares refinement on F².  The highest peaks in 
the final difference Fourier map were in the vicinity of the 
perfluorinated chains; the final map had no other significant features. 
A final analysis of 
variance between observed and calculated structure factors showed little 
dependence on amplitude or resolution. 
; 
 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0960P)²+27.0246P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      'SHELXL-2014/7 (Sheldrick 2014' 
_refine_ls_extinction_coef        0.00211(15) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          27918 
_refine_ls_number_parameters      2590 
_refine_ls_number_restraints      882 
_refine_ls_R_factor_all           0.0860 
_refine_ls_R_factor_gt            0.0703 
_refine_ls_wR_factor_ref          0.2052 
_refine_ls_wR_factor_gt           0.1882 
_refine_ls_goodness_of_fit_ref    1.123 
_refine_ls_restrained_S_all       1.113 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
_refine_ls_abs_structure_details ? 
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 
Fe1 Fe 0.29997(3) 0.70794(3) 0.39517(3) 0.01595(14) Uani 1 1 d . . . . . 
F1 F -0.08082(14) 0.63389(14) 0.65687(12) 0.0299(6) Uani 1 1 d . . . . . 
F2 F -0.02835(15) 0.52376(14) 0.68411(13) 0.0301(6) Uani 1 1 d . . . . . 
F3 F 0.00175(16) 0.66842(13) 0.70817(12) 0.0310(6) Uani 1 1 d . . . . . 
F4 F 0.07168(14) 0.56394(14) 0.72502(13) 0.0309(6) Uani 1 1 d . . . . . 
F5 F -0.13157(14) 0.60508(14) 0.79089(13) 0.0313(6) Uani 1 1 d . . . . . 
F6 F -0.05030(15) 0.50860(13) 0.81319(13) 0.0304(6) Uani 1 1 d . . . . . 
F7 F -0.0642(2) 0.67124(15) 0.83236(14) 0.0446(8) Uani 1 1 d . . . . . 
F8 F 0.02513(16) 0.57875(17) 0.84737(14) 0.0409(7) Uani 1 1 d . . . . . 
F9 F -0.17720(16) 0.59955(16) 0.92168(14) 0.0398(7) Uani 1 1 d . . . . . 
F10 F -0.08957(19) 0.50594(15) 0.93886(14) 0.0435(7) Uani 1 1 d . . . . . 
F11 F -0.1404(2) 0.5713(2) 1.03312(15) 0.0559(9) Uani 1 1 d . . . . . 
F12 F -0.1096(2) 0.66747(17) 0.96159(16) 0.0506(8) Uani 1 1 d . . . . . 
F13 F -0.0202(2) 0.5776(2) 0.97538(16) 0.0531(9) Uani 1 1 d . . . . . 
F14 F 0.47589(18) 0.58851(16) 0.08434(15) 0.0421(7) Uani 1 1 d . . . . . 
F15 F 0.46476(18) 0.48853(17) 0.15725(16) 0.0465(8) Uani 1 1 d . . . . . 
F16 F 0.63019(17) 0.56312(16) 0.09598(15) 0.0403(7) Uani 1 1 d . . . . . 
F17 F 0.61200(19) 0.45692(15) 0.14685(14) 0.0423(7) Uani 1 1 d . . . . . 
F18 F 0.61030(19) 0.56236(15) -0.01224(14) 0.0418(7) Uani 1 1 d . . . . . 
F19 F 0.55697(16) 0.46876(16) 0.03891(15) 0.0381(7) Uani 1 1 d . . . . . 
F20 F 0.74400(16) 0.48021(15) 0.02396(14) 0.0351(6) Uani 1 1 d . . . . . 
F21 F 0.69010(17) 0.39032(14) 0.05330(14) 0.0364(6) Uani 1 1 d . . . . . 
F22 F 0.7499(2) 0.51272(17) -0.09928(15) 0.0471(8) Uani 1 1 d . . . . . 
F23 F 0.66322(19) 0.45218(19) -0.07760(17) 0.0505(8) Uani 1 1 d . . . . . 
F24 F 0.8188(2) 0.4032(2) -0.14028(17) 0.0670(11) Uani 1 1 d . . . . . 
F25 F 0.7584(3) 0.3343(2) -0.0512(2) 0.0737(12) Uani 1 1 d . . . . . 
F26 F 0.8423(2) 0.3845(2) -0.04940(17) 0.0601(10) Uani 1 1 d . . . . . 
F27 F 0.38470(15) 0.54698(13) 0.63799(13) 0.0302(6) Uani 1 1 d . . . . . 
F28 F 0.31817(16) 0.56593(13) 0.57222(13) 0.0296(6) Uani 1 1 d . . . . . 
F29 F 0.23093(17) 0.56031(14) 0.69631(14) 0.0350(6) Uani 1 1 d . . . . . 
F30 F 0.21085(15) 0.66265(14) 0.62741(13) 0.0309(6) Uani 1 1 d . . . . . 
F31 F 0.33025(16) 0.61658(15) 0.72726(14) 0.0354(6) Uani 1 1 d . . . . . 
F32 F 0.27981(17) 0.71777(14) 0.67281(13) 0.0341(6) Uani 1 1 d . . . . . 
F33 F 0.19278(18) 0.59070(15) 0.81104(14) 0.0396(7) Uani 1 1 d . . . . . 
F34 F 0.13153(16) 0.67943(16) 0.75153(14) 0.0382(7) Uani 1 1 d . . . . . 
F35 F 0.26596(18) 0.68774(18) 0.81831(16) 0.0463(8) Uani 1 1 d . . . . . 
F36 F 0.1823(2) 0.76889(16) 0.77537(15) 0.0482(8) Uani 1 1 d . . . . . 
F37 F 0.1480(2) 0.63241(19) 0.92017(15) 0.0553(9) Uani 1 1 d . . . . . 
F38 F 0.06371(18) 0.7028(2) 0.87544(16) 0.0513(8) Uani 1 1 d . . . . . 
F39 F 0.1334(2) 0.7419(2) 0.90593(17) 0.0593(9) Uani 1 1 d . . . . . 
O1 O 0.23976(16) 0.63457(14) 0.42700(14) 0.0195(6) Uani 1 1 d . . . . . 
O2 O 0.39914(17) 0.65200(15) 0.35682(15) 0.0234(6) Uani 1 1 d . . . . . 
O3 O 0.30955(16) 0.68741(14) 0.48228(14) 0.0201(6) Uani 1 1 d . . . . . 
N1 N 0.18730(19) 0.77426(17) 0.41801(16) 0.0177(7) Uani 1 1 d . . . . . 
N2 N 0.29707(19) 0.75103(17) 0.29343(16) 0.0178(7) Uani 1 1 d . . . . . 
N3 N 0.33971(19) 0.80095(17) 0.37395(17) 0.0183(7) Uani 1 1 d . . . . . 
C1 C 0.2399(2) 0.8665(2) 0.3162(2) 0.0212(8) Uani 1 1 d . . . . . 
C2 C 0.1801(2) 0.8501(2) 0.3859(2) 0.0205(8) Uani 1 1 d . . . . . 
H2A H 0.1876 0.8728 0.4141 0.025 Uiso 1 1 calc R U . . . 
H2B H 0.1269 0.8694 0.3825 0.025 Uiso 1 1 calc R U . . . 
C3 C 0.1270(2) 0.7531(2) 0.4643(2) 0.0211(8) Uani 1 1 d . . . . . 
H3 H 0.0813 0.7871 0.4744 0.025 Uiso 1 1 calc R U . . . 
C4 C 0.1227(2) 0.6813(2) 0.5025(2) 0.0195(8) Uani 1 1 d . . . . . 
C5 C 0.1806(2) 0.6250(2) 0.4823(2) 0.0187(8) Uani 1 1 d . . . . . 
C6 C 0.1719(2) 0.5570(2) 0.5241(2) 0.0226(9) Uani 1 1 d . . . . . 
H6 H 0.2095 0.5183 0.5119 0.027 Uiso 1 1 calc R U . . . 
C7 C 0.1102(2) 0.5459(2) 0.5820(2) 0.0236(9) Uani 1 1 d . . . . . 
H7 H 0.1066 0.4999 0.6100 0.028 Uiso 1 1 calc R U . . . 
C8 C 0.0524(2) 0.6017(2) 0.6003(2) 0.0231(9) Uani 1 1 d . . . . . 
C9 C 0.0587(2) 0.6687(2) 0.5604(2) 0.0219(8) Uani 1 1 d . . . . . 
H9 H 0.0192 0.7065 0.5723 0.026 Uiso 1 1 calc R U . . . 
C10 C -0.0136(2) 0.5895(2) 0.6644(2) 0.0251(9) Uani 1 1 d . . . . . 
C11 C 0.0008(2) 0.6003(2) 0.7230(2) 0.0223(9) Uani 1 1 d . . . . . 
C12 C -0.0585(2) 0.5780(2) 0.7945(2) 0.0239(9) Uani 1 1 d . . . . . 
C13 C -0.0491(3) 0.6015(2) 0.8480(2) 0.0314(10) Uani 1 1 d . . . . . 
C14 C -0.1033(3) 0.5755(3) 0.9208(2) 0.0338(11) Uani 1 1 d . . . . . 
C15 C -0.0919(3) 0.5990(3) 0.9738(2) 0.0395(12) Uani 1 1 d . . . . . 
C16 C 0.2438(2) 0.8174(2) 0.2777(2) 0.0209(8) Uani 1 1 d . . . . . 
H16C H 0.1909 0.8082 0.2894 0.025 Uiso 1 1 calc R U . . . 
H16D H 0.2619 0.8401 0.2291 0.025 Uiso 1 1 calc R U . . . 
C17 C 0.3391(2) 0.7249(2) 0.2447(2) 0.0212(8) Uani 1 1 d . . . . . 
H17 H 0.3304 0.7485 0.2030 0.025 Uiso 1 1 calc R U . . . 
C18 C 0.3981(3) 0.6634(2) 0.2471(2) 0.0243(9) Uani 1 1 d . . . . . 
C19 C 0.4264(2) 0.6308(2) 0.3027(2) 0.0229(9) Uani 1 1 d . . . . . 
C20 C 0.4863(3) 0.5719(2) 0.2980(2) 0.0328(11) Uani 1 1 d . . . . . 
H20 H 0.5099 0.5508 0.3322 0.039 Uiso 1 1 calc R U . . . 
C21 C 0.5117(3) 0.5439(2) 0.2443(3) 0.0349(11) Uani 1 1 d . . . . . 
H21 H 0.5503 0.5028 0.2437 0.042 Uiso 1 1 calc R U . . . 
C22 C 0.4809(3) 0.5756(2) 0.1909(2) 0.0302(10) Uani 1 1 d . . . . . 
C23 C 0.4267(3) 0.6357(2) 0.1919(2) 0.0293(10) Uani 1 1 d . . . . . 
H23 H 0.4082 0.6592 0.1548 0.035 Uiso 1 1 calc R U . . . 
C24 C 0.5016(3) 0.5428(3) 0.1351(3) 0.0353(11) Uani 1 1 d . . . . . 
C25 C 0.5885(3) 0.5166(2) 0.1042(2) 0.0301(10) Uani 1 1 d . . . . . 
C26 C 0.6113(3) 0.5011(2) 0.0359(2) 0.0303(10) Uani 1 1 d . . . . . 
C27 C 0.6923(3) 0.4564(3) 0.0141(2) 0.0315(10) Uani 1 1 d . . . . . 
C28 C 0.7227(3) 0.4539(3) -0.0598(3) 0.0360(11) Uani 1 1 d . . . . . 
C29 C 0.7872(4) 0.3925(3) -0.0751(3) 0.0502(14) Uani 1 1 d . . . . . 
C30 C 0.3213(2) 0.8614(2) 0.3199(2) 0.0212(8) Uani 1 1 d . . . . . 
H30C H 0.3614 0.8573 0.2767 0.025 Uiso 1 1 calc R U . . . 
H30D H 0.3230 0.9045 0.3277 0.025 Uiso 1 1 calc R U . . . 
C31 C 0.3798(2) 0.8083(2) 0.4049(2) 0.0221(8) Uani 1 1 d . . . . . 
H31 H 0.3984 0.8508 0.3887 0.027 Uiso 1 1 calc R U . . . 
C32 C 0.3991(2) 0.7579(2) 0.4621(2) 0.0216(8) Uani 1 1 d . . . . . 
C33 C 0.3616(2) 0.6998(2) 0.4995(2) 0.0194(8) Uani 1 1 d . . . . . 
C34 C 0.3806(2) 0.6566(2) 0.5580(2) 0.0220(8) Uani 1 1 d . . . . . 
C35 C 0.4375(3) 0.6695(2) 0.5747(2) 0.0266(9) Uani 1 1 d . . . . . 
H35 H 0.4510 0.6389 0.6129 0.032 Uiso 1 1 calc R U . . . 
C36 C 0.4749(2) 0.7254(3) 0.5373(2) 0.0281(10) Uani 1 1 d . . . . . 
H36 H 0.5140 0.7330 0.5491 0.034 Uiso 1 1 calc R U . . . 
C37 C 0.4543(2) 0.7701(2) 0.4822(2) 0.0246(9) Uani 1 1 d . . . . . 
H37 H 0.4780 0.8099 0.4573 0.030 Uiso 1 1 calc R U . . . 
C38 C 0.3386(3) 0.5980(2) 0.6041(2) 0.0250(9) Uani 1 1 d . . . . . 
C39 C 0.2616(3) 0.6180(2) 0.6587(2) 0.0257(9) Uani 1 1 d . . . . . 
C40 C 0.2684(3) 0.6521(2) 0.7064(2) 0.0266(9) Uani 1 1 d . . . . . 
C41 C 0.1959(3) 0.6554(2) 0.7700(2) 0.0292(10) Uani 1 1 d . . . . . 
C42 C 0.1968(3) 0.7019(3) 0.8096(2) 0.0342(11) Uani 1 1 d . . . . . 
C43 C 0.1342(3) 0.6946(3) 0.8793(2) 0.0401(12) Uani 1 1 d . . . . . 
C44 C 0.2128(3) 0.9412(2) 0.2794(2) 0.0279(10) Uani 1 1 d . . . . . 
H44D H 0.2028 0.9722 0.3067 0.042 Uiso 1 1 calc R U . . . 
H44E H 0.1648 0.9441 0.2709 0.042 Uiso 1 1 calc R U . . . 
H44F H 0.2535 0.9553 0.2368 0.042 Uiso 1 1 calc R U . . . 
Fe1B Fe 0.68822(3) -0.03230(3) 0.60502(3) 0.01639(14) Uani 1 1 d . . . . . 
F1B F 1.06738(15) 0.06029(16) 0.35423(13) 0.0370(7) Uani 1 1 d . . . . . 
F2B F 1.01174(17) 0.16919(16) 0.32667(14) 0.0381(7) Uani 1 1 d . . . . . 
F3B F 0.99763(17) 0.02363(15) 0.29328(14) 0.0371(7) Uani 1 1 d . . . . . 
F4B F 0.92338(15) 0.12587(18) 0.27647(14) 0.0422(8) Uani 1 1 d . . . . . 
F5B F 1.12660(15) 0.09809(16) 0.22065(13) 0.0352(6) Uani 1 1 d . . . . . 
F6B F 1.03883(19) 0.18699(14) 0.19353(14) 0.0426(7) Uani 1 1 d . . . . . 
F7B F 1.0958(2) 0.02268(15) 0.16776(16) 0.0477(8) Uani 1 1 d . . . . . 
F8B F 0.98619(18) 0.0895(2) 0.16124(15) 0.0543(9) Uani 1 1 d . . . . . 
F9B F 1.1642(2) 0.1434(3) 0.08476(17) 0.0755(14) Uani 1 1 d D . . . . 
F10B F 1.0511(3) 0.18874(17) 0.06876(16) 0.0681(12) Uani 1 1 d D . . . . 
F11B F 1.1462(3) 0.1353(2) -0.02793(16) 0.0660(11) Uani 1 1 d . . . . . 
F12B F 1.1804(2) 0.0387(2) 0.0380(2) 0.0715(12) Uani 1 1 d . . . . . 
F13B F 1.0644(2) 0.0683(2) 0.03538(17) 0.0556(9) Uani 1 1 d . . . . . 
F14B F 0.41098(19) 0.08172(15) 0.91518(13) 0.0405(7) Uani 1 1 d . . . . . 
F15B F 0.32219(16) 0.13514(16) 0.86570(15) 0.0405(7) Uani 1 1 d . . . . . 
F16B F 0.50017(16) 0.17720(15) 0.83680(14) 0.0365(6) Uani 1 1 d . . . . . 
F17B F 0.42289(17) 0.22811(15) 0.77631(13) 0.0369(6) Uani 1 1 d . . . . . 
F18B F 0.30730(17) 0.26685(16) 0.87397(15) 0.0422(7) Uani 1 1 d . . . . . 
F19B F 0.41649(18) 0.29468(15) 0.85897(14) 0.0410(7) Uani 1 1 d . . . . . 
F20B F 0.30578(17) 0.17738(15) 0.98680(14) 0.0390(7) Uani 1 1 d . . . . . 
F21B F 0.42930(17) 0.16866(16) 0.96902(14) 0.0404(7) Uani 1 1 d . . . . . 
F22B F 0.29385(16) 0.32348(14) 0.97256(15) 0.0375(6) Uani 1 1 d . . . . . 
F23B F 0.41291(17) 0.29228(16) 0.97808(15) 0.0409(7) Uani 1 1 d . . . . . 
F24B F 0.3566(2) 0.18555(17) 1.09413(15) 0.0488(8) Uani 1 1 d . . . . . 
F25B F 0.3169(2) 0.29303(19) 1.09534(16) 0.0516(8) Uani 1 1 d . . . . . 
F26B F 0.24076(18) 0.23756(18) 1.09098(15) 0.0451(7) Uani 1 1 d . . . . . 
F27B F 0.6241(3) 0.0972(3) 0.3490(2) 0.0284(11) Uani 0.717(4) 1 d D U P A 1 
F28B F 0.6508(17) 0.1054(9) 0.4312(11) 0.0260(15) Uani 0.717(4) 1 d D U P A 1 
F29B F 0.7688(4) 0.1114(4) 0.3229(4) 0.0310(15) Uani 0.717(4) 1 d D U P A 1 
F30B F 0.7911(3) 0.0161(3) 0.3973(3) 0.0313(12) Uani 0.717(4) 1 d D U P A 1 
F31B F 0.8571(3) -0.0054(4) 0.2833(3) 0.0367(13) Uani 0.717(4) 1 d D U P A 1 
F32B F 0.7620(3) -0.0602(2) 0.33929(19) 0.0348(10) Uani 0.717(4) 1 d D U P A 1 
F33B F 0.7493(3) 0.0990(2) 0.2190(2) 0.0384(10) Uani 0.717(4) 1 d D U P A 1 
F34B F 0.6802(2) 0.0172(3) 0.2631(2) 0.0412(10) Uani 0.717(4) 1 d D U P A 1 
F35B F 0.8737(3) 0.0189(3) 0.1589(2) 0.0404(11) Uani 0.717(4) 1 d D U P A 1 
F36B F 0.8220(8) -0.0748(6) 0.2162(5) 0.044(2) Uani 0.717(4) 1 d D U P A 1 
F37B F 0.7505(5) 0.0782(4) 0.1072(4) 0.0460(15) Uani 0.717(4) 1 d D U P A 1 
F38B F 0.8282(4) -0.0151(5) 0.0821(4) 0.0606(19) Uani 0.717(4) 1 d D U P A 1 
F39B F 0.7108(3) -0.0201(3) 0.1526(3) 0.0565(14) Uani 0.717(4) 1 d D U P A 1 
C38B C 0.6607(4) 0.0597(3) 0.3962(4) 0.0252(11) Uani 0.717(4) 1 d D U P A 1 
C39B C 0.7487(5) 0.0482(4) 0.3554(4) 0.0264(15) Uani 0.717(4) 1 d D U P A 1 
C40B C 0.7786(4) 0.0032(3) 0.3060(3) 0.0304(13) Uani 0.717(4) 1 d D U P A 1 
C41B C 0.7519(4) 0.0297(4) 0.2442(3) 0.0316(13) Uani 0.717(4) 1 d D U P A 1 
C42B C 0.8049(5) -0.0044(5) 0.1872(4) 0.0354(16) Uani 0.717(4) 1 d D U P A 1 
C43B C 0.7722(4) 0.0099(4) 0.1305(4) 0.0449(19) Uani 0.717(4) 1 d D U P A 1 
F27D F 0.5945(7) 0.1125(6) 0.3680(7) 0.027(3) Uani 0.283(4) 1 d D U P A 2 
F28D F 0.653(4) 0.100(3) 0.438(3) 0.0260(15) Uani 0.283(4) 1 d D U P A 2 
F29D F 0.7458(11) 0.1199(9) 0.3150(11) 0.037(4) Uani 0.283(4) 1 d D U P A 2 
F30D F 0.7764(8) 0.0149(8) 0.3791(7) 0.029(3) Uani 0.283(4) 1 d D U P A 2 
F31D F 0.7134(8) -0.0367(5) 0.3235(5) 0.047(3) Uani 0.283(4) 1 d D U P A 2 
F32D F 0.6736(7) 0.0659(8) 0.2666(6) 0.056(3) Uani 0.283(4) 1 d D U P A 2 
F33D F 0.8172(8) 0.0894(5) 0.2010(6) 0.063(4) Uani 0.283(4) 1 d D U P A 2 
F34D F 0.8716(9) 0.0004(13) 0.2599(8) 0.068(5) Uani 0.283(4) 1 d D U P A 2 
F35D F 0.8956(9) -0.0085(9) 0.1393(8) 0.063(4) Uani 0.283(4) 1 d D U P A 2 
F36D F 0.814(2) -0.0762(16) 0.2068(16) 0.044(2) Uani 0.283(4) 1 d D U P A 2 
F37D F 0.7960(11) -0.0122(12) 0.0934(10) 0.057(4) Uani 0.283(4) 1 d D U P A 2 
F38D F 0.7526(19) 0.0855(11) 0.1235(12) 0.088(8) Uani 0.283(4) 1 d D U P A 2 
F39D F 0.6985(8) -0.0020(8) 0.1839(7) 0.061(3) Uani 0.283(4) 1 d D U P A 2 
C38D C 0.6438(8) 0.0684(6) 0.4003(9) 0.0252(11) Uani 0.283(4) 1 d D U P A 2 
C39D C 0.7254(8) 0.0577(8) 0.3481(7) 0.027(3) Uani 0.283(4) 1 d D U P A 2 
C40D C 0.7300(7) 0.0274(5) 0.2932(6) 0.030(2) Uani 0.283(4) 1 d D U P A 2 
C41D C 0.8103(8) 0.0239(6) 0.2378(6) 0.034(2) Uani 0.283(4) 1 d D U P A 2 
C42D C 0.8233(9) -0.0097(13) 0.1834(9) 0.041(3) Uani 0.283(4) 1 d D U P A 2 
C43D C 0.7660(9) 0.0165(11) 0.1438(8) 0.047(3) Uani 0.283(4) 1 d D U P A 2 
O1B O 0.73757(16) 0.04884(14) 0.57071(14) 0.0204(6) Uani 1 1 d . . . . . 
O2B O 0.58068(17) 0.01421(15) 0.63748(14) 0.0229(6) Uani 1 1 d . . . . . 
O3B O 0.68722(17) -0.02142(14) 0.51789(14) 0.0202(6) Uani 1 1 d . . . . . 
N1B N 0.8061(2) -0.09038(17) 0.58849(17) 0.0204(7) Uani 1 1 d . . . . . 
N2B N 0.6823(2) -0.06535(17) 0.70861(16) 0.0193(7) Uani 1 1 d . . . . . 
N3B N 0.6621(2) -0.13215(17) 0.62861(17) 0.0204(7) Uani 1 1 d . . . . . 
C1B C 0.7568(3) -0.1808(2) 0.6927(2) 0.0247(9) Uani 1 1 d . . . . . 
C2B C 0.8197(3) -0.1648(2) 0.6244(2) 0.0246(9) Uani 1 1 d . . . . . 
H2C H 0.8716 -0.1778 0.6306 0.030 Uiso 1 1 calc R U . . . 
H2D H 0.8196 -0.1930 0.5974 0.030 Uiso 1 1 calc R U . . . 
C3B C 0.8652(2) -0.0654(2) 0.5424(2) 0.0229(9) Uani 1 1 d . . . . . 
H3B H 0.9139 -0.0964 0.5343 0.028 Uiso 1 1 calc R U . . . 
C4B C 0.8634(2) 0.0058(2) 0.5020(2) 0.0217(8) Uani 1 1 d . . . . . 
C5B C 0.7986(2) 0.0598(2) 0.5174(2) 0.0189(8) Uani 1 1 d . . . . . 
C6B C 0.8026(3) 0.1273(2) 0.4735(2) 0.0253(9) Uani 1 1 d . . . . . 
H6A H 0.7594 0.1638 0.4822 0.030 Uiso 1 1 calc R U . . . 
C7B C 0.8673(3) 0.1418(2) 0.4184(2) 0.0269(9) Uani 1 1 d . . . . . 
H7A H 0.8682 0.1877 0.3896 0.032 Uiso 1 1 calc R U . . . 
C8B C 0.9318(2) 0.0884(3) 0.4048(2) 0.0270(9) Uani 1 1 d . . . . . 
C9B C 0.9294(2) 0.0218(2) 0.4464(2) 0.0269(9) Uani 1 1 d . . . . . 
H9A H 0.9733 -0.0141 0.4373 0.032 Uiso 1 1 calc R U . . . 
C10B C 1.0006(3) 0.1031(3) 0.3436(2) 0.0311(10) Uani 1 1 d . . . . . 
C11B C 0.9941(2) 0.0916(3) 0.2815(2) 0.0283(10) Uani 1 1 d . . . . . 
C12B C 1.0555(2) 0.1173(2) 0.2134(2) 0.0258(9) Uani 1 1 d . . . . . 
C13B C 1.0584(3) 0.0893(2) 0.1572(2) 0.0291(10) Uani 1 1 d . . . . . 
C14B C 1.0999(3) 0.1292(3) 0.0858(2) 0.0369(11) Uani 1 1 d D . . . . 
C15B C 1.1230(3) 0.0923(3) 0.0312(3) 0.0398(12) Uani 1 1 d . . . . . 
C16B C 0.7419(3) -0.1245(2) 0.7273(2) 0.0252(9) Uani 1 1 d . . . . . 
H16A H 0.7246 -0.1447 0.7764 0.030 Uiso 1 1 calc R U . . . 
H16B H 0.7912 -0.1080 0.7146 0.030 Uiso 1 1 calc R U . . . 
C17B C 0.6284(2) -0.0424(2) 0.7562(2) 0.0217(8) Uani 1 1 d . . . . . 
H17A H 0.6340 -0.0611 0.7994 0.026 Uiso 1 1 calc R U . . . 
C18B C 0.5593(2) 0.0101(2) 0.7493(2) 0.0219(8) Uani 1 1 d . . . . . 
C19B C 0.5372(2) 0.0331(2) 0.6911(2) 0.0212(8) Uani 1 1 d . . . . . 
C20B C 0.4643(3) 0.0779(2) 0.6927(2) 0.0275(9) Uani 1 1 d . . . . . 
H20A H 0.4460 0.0907 0.6557 0.033 Uiso 1 1 calc R U . . . 
C21B C 0.4197(3) 0.1033(2) 0.7469(2) 0.0272(9) Uani 1 1 d . . . . . 
H21A H 0.3714 0.1340 0.7465 0.033 Uiso 1 1 calc R U . . . 
C22B C 0.4444(3) 0.0846(2) 0.8026(2) 0.0274(9) Uani 1 1 d . . . . . 
C23B C 0.5124(3) 0.0369(2) 0.8046(2) 0.0249(9) Uani 1 1 d . . . . . 
H23A H 0.5278 0.0220 0.8434 0.030 Uiso 1 1 calc R U . . . 
C24B C 0.4000(3) 0.1209(3) 0.8555(2) 0.0314(10) Uani 1 1 d . . . . . 
C25B C 0.4251(3) 0.1911(3) 0.8392(2) 0.0306(10) Uani 1 1 d . . . . . 
C26B C 0.3775(3) 0.2416(3) 0.8823(2) 0.0326(10) Uani 1 1 d . . . . . 
C27B C 0.3650(3) 0.2129(2) 0.9586(2) 0.0319(10) Uani 1 1 d . . . . . 
C28B C 0.3465(3) 0.2696(3) 0.9936(2) 0.0335(11) Uani 1 1 d . . . . . 
C29B C 0.3136(3) 0.2458(3) 1.0703(3) 0.0382(12) Uani 1 1 d . . . . . 
C30B C 0.6818(3) -0.1874(2) 0.6855(2) 0.0233(9) Uani 1 1 d . . . . . 
H30A H 0.6890 -0.2335 0.6788 0.028 Uiso 1 1 calc R U . . . 
H30B H 0.6380 -0.1845 0.7272 0.028 Uiso 1 1 calc R U . . . 
C31B C 0.6268(3) -0.1469(2) 0.5984(2) 0.0237(9) Uani 1 1 d . . . . . 
H31A H 0.6130 -0.1916 0.6157 0.028 Uiso 1 1 calc R U . . . 
C32B C 0.6062(3) -0.1007(2) 0.5396(2) 0.0256(9) Uani 1 1 d . . . . . 
C33B C 0.6398(3) -0.0405(2) 0.5004(2) 0.0226(9) Uani 1 1 d . . . . . 
C34B C 0.6214(3) -0.0016(2) 0.4413(2) 0.0273(9) Uani 1 1 d D . . . . 
C35B C 0.5677(3) -0.0195(3) 0.4249(2) 0.0328(11) Uani 1 1 d . . . . . 
H35A H 0.5547 0.0078 0.3856 0.039 Uiso 1 1 calc R U . . . 
C36B C 0.5330(3) -0.0768(3) 0.4651(2) 0.0324(11) Uani 1 1 d . . . . . 
H36A H 0.4947 -0.0873 0.4544 0.039 Uiso 1 1 calc R U . . . 
C37B C 0.5541(3) -0.1185(2) 0.5207(2) 0.0317(10) Uani 1 1 d . . . . . 
H37A H 0.5331 -0.1596 0.5463 0.038 Uiso 1 1 calc R U . . . 
C44B C 0.7876(3) -0.2513(2) 0.7354(2) 0.0324(10) Uani 1 1 d . . . . . 
H44A H 0.8300 -0.2466 0.7472 0.049 Uiso 1 1 calc R U . . . 
H44B H 0.8070 -0.2858 0.7099 0.049 Uiso 1 1 calc R U . . . 
H44C H 0.7452 -0.2665 0.7762 0.049 Uiso 1 1 calc R U . . . 
Fe1C Fe 0.29177(3) 0.36843(3) 0.39845(3) 0.01940(14) Uani 1 1 d . . . . . 
F1C F -0.07476(17) 0.24857(18) 0.65090(14) 0.0420(7) Uani 1 1 d . . . . . 
F2C F -0.0151(2) 0.13954(17) 0.66352(15) 0.0469(8) Uani 1 1 d . . . . . 
F3C F -0.00178(16) 0.27260(15) 0.71456(14) 0.0357(6) Uani 1 1 d . . . . . 
F4C F 0.08257(17) 0.17600(16) 0.71310(15) 0.0416(7) Uani 1 1 d . . . . . 
F5C F -0.1171(2) 0.1835(2) 0.78536(16) 0.0661(12) Uani 1 1 d . . . . . 
F6C F -0.0190(3) 0.09817(19) 0.79440(17) 0.0610(10) Uani 1 1 d . . . . . 
F7C F -0.0860(2) 0.24787(19) 0.84807(16) 0.0543(9) Uani 1 1 d . . . . . 
F8C F 0.03087(17) 0.18980(17) 0.83636(14) 0.0429(7) Uani 1 1 d . . . . . 
F9C F -0.1331(2) 0.1132(2) 0.91841(17) 0.0668(12) Uani 1 1 d . . . . . 
F10C F -0.0124(2) 0.07534(19) 0.91852(18) 0.0618(10) Uani 1 1 d . . . . . 
F11C F -0.0939(2) 0.1067(2) 1.02943(17) 0.0685(11) Uani 1 1 d . . . . . 
F12C F -0.1554(2) 0.2034(3) 0.9831(2) 0.0792(13) Uani 1 1 d . . . . . 
F13C F -0.0349(2) 0.1927(2) 0.96668(17) 0.0603(10) Uani 1 1 d . . . . . 
F14C F 0.57804(18) 0.31826(15) 0.06527(14) 0.0394(7) Uani 1 1 d . . . . . 
F15C F 0.65953(16) 0.24151(17) 0.11510(15) 0.0412(7) Uani 1 1 d . . . . . 
F16C F 0.48613(16) 0.21831(18) 0.11203(17) 0.0447(8) Uani 1 1 d . . . . . 
F17C F 0.57724(19) 0.14256(15) 0.14922(15) 0.0422(7) Uani 1 1 d . . . . . 
F18C F 0.5765(2) 0.24786(17) -0.01086(16) 0.0503(8) Uani 1 1 d . . . . . 
F19C F 0.68105(17) 0.19417(18) 0.01489(15) 0.0457(8) Uani 1 1 d . . . . . 
F20C F 0.64019(19) 0.07046(16) 0.05504(16) 0.0459(7) Uani 1 1 d . . . . . 
F21C F 0.52376(17) 0.11848(17) 0.04976(14) 0.0421(7) Uani 1 1 d . . . . . 
F22C F 0.7026(2) 0.1333(2) -0.07895(17) 0.0573(10) Uani 1 1 d . . . . . 
F23C F 0.5847(2) 0.17603(17) -0.08501(15) 0.0485(8) Uani 1 1 d . . . . . 
F24C F 0.6451(2) 0.0653(2) -0.12752(17) 0.0611(10) Uani 1 1 d . . . . . 
F25C F 0.55419(19) 0.04239(18) -0.03417(17) 0.0501(8) Uani 1 1 d . . . . . 
F26C F 0.6727(2) 0.0033(2) -0.0389(2) 0.0625(10) Uani 1 1 d . . . . . 
F27C F 0.38225(17) 0.22796(15) 0.64175(14) 0.0408(7) Uani 1 1 d . . . . . 
F28C F 0.3350(2) 0.22915(14) 0.56787(14) 0.0421(8) Uani 1 1 d . . . . . 
F29C F 0.23783(19) 0.20979(14) 0.69354(14) 0.0389(7) Uani 1 1 d . . . . . 
F30C F 0.19872(16) 0.30295(15) 0.62250(13) 0.0350(6) Uani 1 1 d . . . . . 
F31C F 0.29710(16) 0.30346(17) 0.72464(14) 0.0396(7) Uani 1 1 d . . . . . 
F32C F 0.22484(17) 0.38639(13) 0.66943(14) 0.0354(6) Uani 1 1 d . . . . . 
F33C F 0.17821(19) 0.24533(14) 0.80907(14) 0.0413(7) Uani 1 1 d . . . . . 
F34C F 0.10392(17) 0.30559(17) 0.74766(14) 0.0417(7) Uani 1 1 d . . . . . 
F35C F 0.1938(2) 0.3777(2) 0.80995(19) 0.0568(9) Uani 1 1 d . . . . . 
F36C F 0.0991(2) 0.42080(16) 0.76813(16) 0.0557(9) Uani 1 1 d . . . . . 
F37C F 0.1072(3) 0.2953(2) 0.91598(18) 0.0843(15) Uani 1 1 d D . . . . 
F38C F 0.0148(2) 0.3252(3) 0.8719(2) 0.0793(14) Uani 1 1 d D . . . . 
F39C F 0.0454(2) 0.39992(19) 0.89726(17) 0.0571(9) Uani 1 1 d D . . . . 
O1C O 0.24703(19) 0.28557(15) 0.42571(14) 0.0267(7) Uani 1 1 d . . . . . 
O2C O 0.39859(18) 0.32366(15) 0.36193(15) 0.0264(7) Uani 1 1 d . . . . . 
O3C O 0.29694(17) 0.35287(14) 0.48594(14) 0.0216(6) Uani 1 1 d . . . . . 
N1C N 0.1712(2) 0.42119(18) 0.42094(17) 0.0215(7) Uani 1 1 d . . . . . 
N2C N 0.2925(2) 0.40943(18) 0.29571(17) 0.0201(7) Uani 1 1 d . . . . . 
N3C N 0.3113(2) 0.46987(17) 0.38052(17) 0.0204(7) Uani 1 1 d . . . . . 
C1C C 0.2116(3) 0.5202(2) 0.3215(2) 0.0251(9) Uani 1 1 d . . . . . 
C2C C 0.1530(3) 0.4966(2) 0.3908(2) 0.0243(9) Uani 1 1 d . . . . . 
H2E H 0.1533 0.5217 0.4204 0.029 Uiso 1 1 calc R U . . . 
H2F H 0.0999 0.5088 0.3871 0.029 Uiso 1 1 calc R U . . . 
C3C C 0.1146(3) 0.3916(2) 0.4645(2) 0.0274(9) Uani 1 1 d . . . . . 
H3C H 0.0645 0.4201 0.4747 0.033 Uiso 1 1 calc R U . . . 
C4C C 0.1205(3) 0.3182(2) 0.4996(2) 0.0277(9) Uani 1 1 d . . . . . 
C5C C 0.1871(3) 0.2685(2) 0.4787(2) 0.0277(10) Uani 1 1 d . . . . . 
C6C C 0.1871(3) 0.1979(3) 0.5160(2) 0.0338(11) Uani 1 1 d . . . . . 
H6C H 0.2311 0.1636 0.5027 0.041 Uiso 1 1 calc R U . . . 
C7C C 0.1252(3) 0.1780(3) 0.5706(2) 0.0350(11) Uani 1 1 d . . . . . 
H7C H 0.1271 0.1304 0.5951 0.042 Uiso 1 1 calc R U . . . 
C8C C 0.0597(3) 0.2268(3) 0.5906(2) 0.0341(11) Uani 1 1 d . . . . . 
C9C C 0.0572(3) 0.2967(3) 0.5549(2) 0.0315(10) Uani 1 1 d . . . . . 
H9C H 0.0121 0.3300 0.5683 0.038 Uiso 1 1 calc R U . . . 
C10C C -0.0055(3) 0.2056(3) 0.6535(2) 0.0358(11) Uani 1 1 d . . . . . 
C11C C 0.0084(3) 0.2055(3) 0.7165(2) 0.0342(11) Uani 1 1 d . . . . . 
C12C C -0.0446(3) 0.1673(3) 0.7863(3) 0.0414(12) Uani 1 1 d . . . . . 
C13C C -0.0415(3) 0.1856(3) 0.8456(3) 0.0397(12) Uani 1 1 d . . . . . 
C14C C -0.0701(3) 0.1320(3) 0.9149(3) 0.0460(14) Uani 1 1 d . . . . . 
C15C C -0.0894(4) 0.1602(4) 0.9743(3) 0.0536(16) Uani 1 1 d . . . . . 
C16C C 0.2299(3) 0.4678(2) 0.2809(2) 0.0250(9) Uani 1 1 d . . . . . 
H16E H 0.1822 0.4497 0.2921 0.030 Uiso 1 1 calc R U . . . 
H16F H 0.2460 0.4919 0.2326 0.030 Uiso 1 1 calc R U . . . 
C17C C 0.3456(3) 0.3908(2) 0.2454(2) 0.0220(8) Uani 1 1 d . . . . . 
H17C H 0.3380 0.4131 0.2030 0.026 Uiso 1 1 calc R U . . . 
C18C C 0.4155(3) 0.3394(2) 0.2470(2) 0.0243(9) Uani 1 1 d . . . . . 
C19C C 0.4398(3) 0.3101(2) 0.3047(2) 0.0242(9) Uani 1 1 d . . . . . 
C20C C 0.5122(3) 0.2638(2) 0.2987(2) 0.0300(10) Uani 1 1 d . . . . . 
H20C H 0.5302 0.2435 0.3363 0.036 Uiso 1 1 calc R U . . . 
C21C C 0.5577(3) 0.2472(2) 0.2394(2) 0.0312(10) Uani 1 1 d . . . . . 
H21C H 0.6058 0.2154 0.2370 0.037 Uiso 1 1 calc R U . . . 
C22C C 0.5332(3) 0.2769(2) 0.1828(2) 0.0304(10) Uani 1 1 d . . . . . 
C23C C 0.4636(3) 0.3230(2) 0.1871(2) 0.0284(10) Uani 1 1 d . . . . . 
H23C H 0.4477 0.3443 0.1484 0.034 Uiso 1 1 calc R U . . . 
C24C C 0.5838(3) 0.2611(3) 0.1172(2) 0.0324(10) Uani 1 1 d . . . . . 
C25C C 0.5628(3) 0.2028(3) 0.1040(2) 0.0307(10) Uani 1 1 d . . . . . 
C26C C 0.6056(3) 0.1929(3) 0.0325(3) 0.0372(11) Uani 1 1 d . . . . . 
C27C C 0.5986(3) 0.1262(3) 0.0225(2) 0.0336(11) Uani 1 1 d . . . . . 
C28C C 0.6280(3) 0.1242(3) -0.0519(3) 0.0405(12) Uani 1 1 d . . . . . 
C29C C 0.6248(3) 0.0570(3) -0.0620(3) 0.0401(12) Uani 1 1 d . . . . . 
C30C C 0.2872(3) 0.5273(2) 0.3273(2) 0.0254(9) Uani 1 1 d . . . . . 
H30E H 0.3294 0.5278 0.2842 0.031 Uiso 1 1 calc R U . . . 
H30F H 0.2789 0.5721 0.3368 0.031 Uiso 1 1 calc R U . . . 
C31C C 0.3437(2) 0.4850(2) 0.4131(2) 0.0220(9) Uani 1 1 d . . . . . 
H31C H 0.3530 0.5311 0.3986 0.026 Uiso 1 1 calc R U . . . 
C32C C 0.3672(2) 0.4383(2) 0.4696(2) 0.0226(9) Uani 1 1 d . . . . . 
C33C C 0.3407(2) 0.3744(2) 0.5049(2) 0.0211(8) Uani 1 1 d . . . . . 
C34C C 0.3620(2) 0.3352(2) 0.5633(2) 0.0254(9) Uani 1 1 d . . . . . 
C35C C 0.4094(3) 0.3582(3) 0.5823(2) 0.0316(10) Uani 1 1 d . . . . . 
H35C H 0.4246 0.3305 0.6205 0.038 Uiso 1 1 calc R U . . . 
C36C C 0.4349(3) 0.4209(3) 0.5468(2) 0.0346(11) Uani 1 1 d . . . . . 
H36C H 0.4676 0.4359 0.5603 0.041 Uiso 1 1 calc R U . . . 
C37C C 0.4124(3) 0.4611(3) 0.4919(2) 0.0312(10) Uani 1 1 d . . . . . 
H37C H 0.4277 0.5051 0.4686 0.037 Uiso 1 1 calc R U . . . 
C38C C 0.3338(3) 0.2681(2) 0.6050(2) 0.0289(10) Uani 1 1 d . . . . . 
C39C C 0.2507(3) 0.2747(2) 0.6560(2) 0.0258(9) Uani 1 1 d . . . . . 
C40C C 0.2354(3) 0.3183(2) 0.7036(2) 0.0263(9) Uani 1 1 d . . . . . 
C41C C 0.1620(3) 0.3070(2) 0.7663(2) 0.0286(10) Uani 1 1 d . . . . . 
C42C C 0.1334(3) 0.3634(3) 0.8036(3) 0.0346(11) Uani 1 1 d . . . . . 
C43C C 0.0739(3) 0.3448(2) 0.8739(3) 0.0475(14) Uani 1 1 d D . . . . 
C44C C 0.1741(3) 0.5914(2) 0.2853(2) 0.0355(11) Uani 1 1 d . . . . . 
H44G H 0.1308 0.5859 0.2749 0.053 Uiso 1 1 calc R U . . . 
H44H H 0.2131 0.6109 0.2437 0.053 Uiso 1 1 calc R U . . . 
H44I H 0.1543 0.6227 0.3140 0.053 Uiso 1 1 calc R U . . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
 
 
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 O3 1.930(3) . ? 
Fe1 O1 1.946(3) . ? 
Fe1 O2 1.948(3) . ? 
Fe1 N3 2.123(3) . ? 
Fe1 N1 2.153(3) . ? 
Fe1 N2 2.168(3) . ? 
F1 C10 1.366(5) . ? 
F2 C10 1.365(5) . ? 
F3 C11 1.348(5) . ? 
F4 C11 1.340(5) . ? 
F5 C12 1.354(5) . ? 
F6 C12 1.338(5) . ? 
F7 C13 1.342(6) . ? 
F8 C13 1.340(6) . ? 
F9 C14 1.333(6) . ? 
F10 C14 1.337(6) . ? 
F11 C15 1.335(6) . ? 
F12 C15 1.322(7) . ? 
F13 C15 1.307(6) . ? 
F14 C24 1.359(6) . ? 
F15 C24 1.348(6) . ? 
F16 C25 1.350(6) . ? 
F17 C25 1.355(5) . ? 
F18 C26 1.355(5) . ? 
F19 C26 1.359(6) . ? 
F20 C27 1.339(5) . ? 
F21 C27 1.354(6) . ? 
F22 C28 1.347(6) . ? 
F23 C28 1.349(6) . ? 
F24 C29 1.319(7) . ? 
F25 C29 1.330(8) . ? 
F26 C29 1.323(7) . ? 
F27 C38 1.369(5) . ? 
F28 C38 1.355(5) . ? 
F29 C39 1.348(5) . ? 
F30 C39 1.349(5) . ? 
F31 C40 1.345(5) . ? 
F32 C40 1.348(5) . ? 
F33 C41 1.346(5) . ? 
F34 C41 1.340(5) . ? 
F35 C42 1.330(6) . ? 
F36 C42 1.344(6) . ? 
F37 C43 1.322(6) . ? 
F38 C43 1.328(6) . ? 
F39 C43 1.321(7) . ? 
O1 C5 1.311(5) . ? 
O2 C19 1.310(5) . ? 
O3 C33 1.307(5) . ? 
N1 C3 1.277(5) . ? 
N1 C2 1.481(5) . ? 
N2 C17 1.278(5) . ? 
N2 C16 1.473(5) . ? 
N3 C31 1.284(6) . ? 
N3 C30 1.477(5) . ? 
C1 C44 1.527(5) . ? 
C1 C2 1.528(6) . ? 
C1 C16 1.539(6) . ? 
C1 C30 1.546(6) . ? 
C2 H2A 0.9900 . ? 
C2 H2B 0.9900 . ? 
C3 C4 1.451(6) . ? 
C3 H3 0.9500 . ? 
C4 C9 1.399(6) . ? 
C4 C5 1.423(6) . ? 
C5 C6 1.418(6) . ? 
C6 C7 1.373(6) . ? 
C6 H6 0.9500 . ? 
C7 C8 1.402(6) . ? 
C7 H7 0.9500 . ? 
C8 C9 1.382(6) . ? 
C8 C10 1.497(6) . ? 
C9 H9 0.9500 . ? 
C10 C11 1.554(6) . ? 
C11 C12 1.564(6) . ? 
C12 C13 1.543(7) . ? 
C13 C14 1.560(6) . ? 
C14 C15 1.553(7) . ? 
C16 H16C 0.9900 . ? 
C16 H16D 0.9900 . ? 
C17 C18 1.432(6) . ? 
C17 H17 0.9500 . ? 
C18 C23 1.411(6) . ? 
C18 C19 1.425(6) . ? 
C19 C20 1.411(6) . ? 
C20 C21 1.388(7) . ? 
C20 H20 0.9500 . ? 
C21 C22 1.410(7) . ? 
C21 H21 0.9500 . ? 
C22 C23 1.369(7) . ? 
C22 C24 1.513(7) . ? 
C23 H23 0.9500 . ? 
C24 C25 1.529(7) . ? 
C25 C26 1.557(7) . ? 
C26 C27 1.536(7) . ? 
C27 C28 1.555(7) . ? 
C28 C29 1.522(8) . ? 
C30 H30C 0.9900 . ? 
C30 H30D 0.9900 . ? 
C31 C32 1.445(6) . ? 
C31 H31 0.9500 . ? 
C32 C37 1.404(6) . ? 
C32 C33 1.418(6) . ? 
C33 C34 1.423(6) . ? 
C34 C35 1.393(6) . ? 
C34 C38 1.497(6) . ? 
C35 C36 1.380(7) . ? 
C35 H35 0.9500 . ? 
C36 C37 1.383(7) . ? 
C36 H36 0.9500 . ? 
C37 H37 0.9500 . ? 
C38 C39 1.558(6) . ? 
C39 C40 1.550(6) . ? 
C40 C41 1.560(6) . ? 
C41 C42 1.546(7) . ? 
C42 C43 1.546(7) . ? 
C44 H44D 0.9800 . ? 
C44 H44E 0.9800 . ? 
C44 H44F 0.9800 . ? 
Fe1B O3B 1.908(3) . ? 
Fe1B O1B 1.949(3) . ? 
Fe1B O2B 1.949(3) . ? 
Fe1B N3B 2.124(3) . ? 
Fe1B N1B 2.159(3) . ? 
Fe1B N2B 2.159(3) . ? 
F1B C10B 1.368(5) . ? 
F2B C10B 1.357(6) . ? 
F3B C11B 1.336(6) . ? 
F4B C11B 1.346(5) . ? 
F5B C12B 1.343(5) . ? 
F6B C12B 1.342(5) . ? 
F7B C13B 1.346(6) . ? 
F8B C13B 1.333(5) . ? 
F9B C14B 1.325(5) . ? 
F10B C14B 1.345(5) . ? 
F11B C15B 1.307(6) . ? 
F12B C15B 1.322(6) . ? 
F13B C15B 1.307(7) . ? 
F14B C24B 1.366(5) . ? 
F15B C24B 1.355(5) . ? 
F16B C25B 1.346(5) . ? 
F17B C25B 1.366(5) . ? 
F18B C26B 1.338(6) . ? 
F19B C26B 1.350(6) . ? 
F20B C27B 1.346(6) . ? 
F21B C27B 1.339(5) . ? 
F22B C28B 1.346(6) . ? 
F23B C28B 1.349(6) . ? 
F24B C29B 1.338(6) . ? 
F25B C29B 1.329(6) . ? 
F26B C29B 1.316(6) . ? 
F27B C38B 1.376(8) . ? 
F28B C38B 1.377(11) . ? 
F29B C39B 1.351(8) . ? 
F30B C39B 1.348(9) . ? 
F31B C40B 1.348(8) . ? 
F32B C40B 1.334(7) . ? 
F33B C41B 1.350(8) . ? 
F34B C41B 1.332(8) . ? 
F35B C42B 1.360(10) . ? 
F36B C42B 1.378(11) . ? 
F37B C43B 1.331(6) . ? 
F38B C43B 1.331(6) . ? 
F39B C43B 1.324(6) . ? 
C38B C34B 1.509(7) . ? 
C38B C39B 1.550(8) . ? 
C39B C40B 1.546(8) . ? 
C40B C41B 1.534(8) . ? 
C41B C42B 1.548(9) . ? 
C42B C43B 1.534(9) . ? 
F27D C38D 1.341(8) . ? 
F28D C38D 1.339(9) . ? 
F29D C39D 1.335(8) . ? 
F30D C39D 1.340(8) . ? 
F31D C40D 1.341(8) . ? 
F32D C40D 1.340(8) . ? 
F33D C41D 1.341(8) . ? 
F34D C41D 1.333(8) . ? 
F35D C42D 1.344(8) . ? 
F36D C42D 1.340(9) . ? 
F37D C43D 1.326(8) . ? 
F38D C43D 1.327(8) . ? 
F39D C43D 1.322(8) . ? 
C38D C34B 1.509(10) . ? 
C38D C39D 1.546(13) . ? 
C39D C40D 1.547(13) . ? 
C40D C41D 1.549(12) . ? 
C41D C42D 1.532(13) . ? 
C42D C43D 1.528(14) . ? 
O1B C5B 1.310(5) . ? 
O2B C19B 1.295(5) . ? 
O3B C33B 1.313(5) . ? 
N1B C3B 1.288(6) . ? 
N1B C2B 1.475(5) . ? 
N2B C17B 1.285(6) . ? 
N2B C16B 1.469(5) . ? 
N3B C31B 1.278(6) . ? 
N3B C30B 1.480(5) . ? 
C1B C2B 1.533(6) . ? 
C1B C44B 1.537(6) . ? 
C1B C30B 1.541(6) . ? 
C1B C16B 1.540(6) . ? 
C2B H2C 0.9900 . ? 
C2B H2D 0.9900 . ? 
C3B C4B 1.443(6) . ? 
C3B H3B 0.9500 . ? 
C4B C9B 1.406(6) . ? 
C4B C5B 1.423(6) . ? 
C5B C6B 1.411(6) . ? 
C6B C7B 1.381(6) . ? 
C6B H6A 0.9500 . ? 
C7B C8B 1.404(7) . ? 
C7B H7A 0.9500 . ? 
C8B C9B 1.379(7) . ? 
C8B C10B 1.495(6) . ? 
C9B H9A 0.9500 . ? 
C10B C11B 1.560(7) . ? 
C11B C12B 1.548(6) . ? 
C12B C13B 1.553(7) . ? 
C13B C14B 1.537(7) . ? 
C14B C15B 1.540(7) . ? 
C16B H16A 0.9900 . ? 
C16B H16B 0.9900 . ? 
C17B C18B 1.458(6) . ? 
C17B H17A 0.9500 . ? 
C18B C19B 1.414(6) . ? 
C18B C23B 1.416(6) . ? 
C19B C20B 1.414(6) . ? 
C20B C21B 1.374(7) . ? 
C20B H20A 0.9500 . ? 
C21B C22B 1.398(6) . ? 
C21B H21A 0.9500 . ? 
C22B C23B 1.381(6) . ? 
C22B C24B 1.483(7) . ? 
C23B H23A 0.9500 . ? 
C24B C25B 1.553(7) . ? 
C25B C26B 1.539(7) . ? 
C26B C27B 1.555(7) . ? 
C27B C28B 1.538(7) . ? 
C28B C29B 1.539(7) . ? 
C30B H30A 0.9900 . ? 
C30B H30B 0.9900 . ? 
C31B C32B 1.456(6) . ? 
C31B H31A 0.9500 . ? 
C32B C37B 1.397(6) . ? 
C32B C33B 1.421(6) . ? 
C33B C34B 1.411(6) . ? 
C34B C35B 1.389(6) . ? 
C35B C36B 1.386(7) . ? 
C35B H35A 0.9500 . ? 
C36B C37B 1.381(7) . ? 
C36B H36A 0.9500 . ? 
C37B H37A 0.9500 . ? 
C44B H44A 0.9800 . ? 
C44B H44B 0.9800 . ? 
C44B H44C 0.9800 . ? 
Fe1C O3C 1.924(3) . ? 
Fe1C O2C 1.942(3) . ? 
Fe1C O1C 1.951(3) . ? 
Fe1C N3C 2.132(3) . ? 
Fe1C N1C 2.165(4) . ? 
Fe1C N2C 2.167(3) . ? 
F1C C10C 1.362(6) . ? 
F2C C10C 1.374(6) . ? 
F3C C11C 1.347(6) . ? 
F4C C11C 1.340(6) . ? 
F5C C12C 1.319(6) . ? 
F6C C12C 1.351(7) . ? 
F7C C13C 1.333(7) . ? 
F8C C13C 1.328(6) . ? 
F9C C14C 1.331(6) . ? 
F10C C14C 1.356(7) . ? 
F11C C15C 1.340(7) . ? 
F12C C15C 1.298(8) . ? 
F13C C15C 1.325(7) . ? 
F14C C24C 1.357(6) . ? 
F15C C24C 1.356(5) . ? 
F16C C25C 1.342(5) . ? 
F17C C25C 1.344(6) . ? 
F18C C26C 1.354(6) . ? 
F19C C26C 1.330(6) . ? 
F20C C27C 1.348(6) . ? 
F21C C27C 1.340(6) . ? 
F22C C28C 1.345(6) . ? 
F23C C28C 1.335(7) . ? 
F24C C29C 1.337(6) . ? 
F25C C29C 1.314(6) . ? 
F26C C29C 1.306(7) . ? 
F27C C38C 1.370(5) . ? 
F28C C38C 1.353(6) . ? 
F29C C39C 1.356(5) . ? 
F30C C39C 1.344(5) . ? 
F31C C40C 1.341(5) . ? 
F32C C40C 1.354(5) . ? 
F33C C41C 1.343(5) . ? 
F34C C41C 1.333(6) . ? 
F35C C42C 1.334(6) . ? 
F36C C42C 1.329(6) . ? 
F37C C43C 1.325(5) . ? 
F38C C43C 1.321(5) . ? 
F39C C43C 1.320(5) . ? 
O1C C5C 1.313(5) . ? 
O2C C19C 1.306(5) . ? 
O3C C33C 1.307(5) . ? 
N1C C3C 1.279(6) . ? 
N1C C2C 1.472(5) . ? 
N2C C17C 1.284(5) . ? 
N2C C16C 1.472(5) . ? 
N3C C31C 1.285(6) . ? 
N3C C30C 1.474(5) . ? 
C1C C44C 1.533(6) . ? 
C1C C2C 1.533(6) . ? 
C1C C30C 1.540(6) . ? 
C1C C16C 1.551(6) . ? 
C2C H2E 0.9900 . ? 
C2C H2F 0.9900 . ? 
C3C C4C 1.448(7) . ? 
C3C H3C 0.9500 . ? 
C4C C9C 1.397(6) . ? 
C4C C5C 1.416(7) . ? 
C5C C6C 1.418(6) . ? 
C6C C7C 1.365(7) . ? 
C6C H6C 0.9500 . ? 
C7C C8C 1.389(8) . ? 
C7C H7C 0.9500 . ? 
C8C C9C 1.392(7) . ? 
C8C C10C 1.500(7) . ? 
C9C H9C 0.9500 . ? 
C10C C11C 1.545(7) . ? 
C11C C12C 1.574(7) . ? 
C12C C13C 1.547(8) . ? 
C13C C14C 1.565(7) . ? 
C14C C15C 1.528(9) . ? 
C16C H16E 0.9900 . ? 
C16C H16F 0.9900 . ? 
C17C C18C 1.441(6) . ? 
C17C H17C 0.9500 . ? 
C18C C23C 1.403(6) . ? 
C18C C19C 1.422(6) . ? 
C19C C20C 1.413(6) . ? 
C20C C21C 1.384(7) . ? 
C20C H20C 0.9500 . ? 
C21C C22C 1.401(7) . ? 
C21C H21C 0.9500 . ? 
C22C C23C 1.374(7) . ? 
C22C C24C 1.511(7) . ? 
C23C H23C 0.9500 . ? 
C24C C25C 1.541(7) . ? 
C25C C26C 1.558(7) . ? 
C26C C27C 1.542(8) . ? 
C27C C28C 1.564(7) . ? 
C28C C29C 1.524(8) . ? 
C30C H30E 0.9900 . ? 
C30C H30F 0.9900 . ? 
C31C C32C 1.443(6) . ? 
C31C H31C 0.9500 . ? 
C32C C37C 1.400(6) . ? 
C32C C33C 1.416(6) . ? 
C33C C34C 1.424(6) . ? 
C34C C35C 1.389(7) . ? 
C34C C38C 1.502(6) . ? 
C35C C36C 1.387(7) . ? 
C35C H35C 0.9500 . ? 
C36C C37C 1.375(7) . ? 
C36C H36C 0.9500 . ? 
C37C H37C 0.9500 . ? 
C38C C39C 1.546(6) . ? 
C39C C40C 1.542(6) . ? 
C40C C41C 1.556(6) . ? 
C41C C42C 1.539(7) . ? 
C42C C43C 1.539(7) . ? 
C44C H44G 0.9800 . ? 
C44C H44H 0.9800 . ? 
C44C H44I 0.9800 . ? 
 
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 
O3 Fe1 O1 91.20(12) . . ? 
O3 Fe1 O2 97.25(12) . . ? 
O1 Fe1 O2 95.12(12) . . ? 
O3 Fe1 N3 85.14(12) . . ? 
O1 Fe1 N3 165.91(12) . . ? 
O2 Fe1 N3 98.83(13) . . ? 
O3 Fe1 N1 94.50(12) . . ? 
O1 Fe1 N1 84.28(12) . . ? 
O2 Fe1 N1 168.24(13) . . ? 
N3 Fe1 N1 82.46(12) . . ? 
O3 Fe1 N2 167.98(12) . . ? 
O1 Fe1 N2 100.40(12) . . ? 
O2 Fe1 N2 84.94(12) . . ? 
N3 Fe1 N2 82.84(13) . . ? 
N1 Fe1 N2 83.62(12) . . ? 
C5 O1 Fe1 124.8(2) . . ? 
C19 O2 Fe1 131.7(3) . . ? 
C33 O3 Fe1 130.1(3) . . ? 
C3 N1 C2 116.8(3) . . ? 
C3 N1 Fe1 123.2(3) . . ? 
C2 N1 Fe1 119.5(2) . . ? 
C17 N2 C16 116.2(3) . . ? 
C17 N2 Fe1 125.9(3) . . ? 
C16 N2 Fe1 117.9(2) . . ? 
C31 N3 C30 117.0(3) . . ? 
C31 N3 Fe1 124.1(3) . . ? 
C30 N3 Fe1 118.8(3) . . ? 
C44 C1 C2 107.7(3) . . ? 
C44 C1 C16 108.8(3) . . ? 
C2 C1 C16 110.0(3) . . ? 
C44 C1 C30 108.2(3) . . ? 
C2 C1 C30 111.3(3) . . ? 
C16 C1 C30 110.7(3) . . ? 
N1 C2 C1 111.7(3) . . ? 
N1 C2 H2A 109.3 . . ? 
C1 C2 H2A 109.3 . . ? 
N1 C2 H2B 109.3 . . ? 
C1 C2 H2B 109.3 . . ? 
H2A C2 H2B 107.9 . . ? 
N1 C3 C4 125.1(4) . . ? 
N1 C3 H3 117.4 . . ? 
C4 C3 H3 117.4 . . ? 
C9 C4 C5 120.5(4) . . ? 
C9 C4 C3 117.6(4) . . ? 
C5 C4 C3 121.9(4) . . ? 
O1 C5 C6 120.4(4) . . ? 
O1 C5 C4 122.2(4) . . ? 
C6 C5 C4 117.4(4) . . ? 
C7 C6 C5 121.2(4) . . ? 
C7 C6 H6 119.4 . . ? 
C5 C6 H6 119.4 . . ? 
C6 C7 C8 120.7(4) . . ? 
C6 C7 H7 119.7 . . ? 
C8 C7 H7 119.7 . . ? 
C9 C8 C7 119.6(4) . . ? 
C9 C8 C10 119.9(4) . . ? 
C7 C8 C10 120.4(4) . . ? 
C8 C9 C4 120.6(4) . . ? 
C8 C9 H9 119.7 . . ? 
C4 C9 H9 119.7 . . ? 
F2 C10 F1 106.4(3) . . ? 
F2 C10 C8 111.6(4) . . ? 
F1 C10 C8 110.5(3) . . ? 
F2 C10 C11 107.5(3) . . ? 
F1 C10 C11 107.1(3) . . ? 
C8 C10 C11 113.4(4) . . ? 
F4 C11 F3 108.6(3) . . ? 
F4 C11 C10 107.4(3) . . ? 
F3 C11 C10 107.1(3) . . ? 
F4 C11 C12 107.5(3) . . ? 
F3 C11 C12 108.6(3) . . ? 
C10 C11 C12 117.3(3) . . ? 
F6 C12 F5 107.9(3) . . ? 
F6 C12 C13 109.2(3) . . ? 
F5 C12 C13 108.5(4) . . ? 
F6 C12 C11 108.3(3) . . ? 
F5 C12 C11 108.3(3) . . ? 
C13 C12 C11 114.5(4) . . ? 
F8 C13 F7 108.9(4) . . ? 
F8 C13 C12 107.8(4) . . ? 
F7 C13 C12 109.3(4) . . ? 
F8 C13 C14 108.3(4) . . ? 
F7 C13 C14 106.6(4) . . ? 
C12 C13 C14 115.8(4) . . ? 
F9 C14 F10 109.8(4) . . ? 
F9 C14 C15 107.9(4) . . ? 
F10 C14 C15 107.4(4) . . ? 
F9 C14 C13 108.3(4) . . ? 
F10 C14 C13 108.7(4) . . ? 
C15 C14 C13 114.7(4) . . ? 
F13 C15 F12 109.4(5) . . ? 
F13 C15 F11 109.2(4) . . ? 
F12 C15 F11 108.5(4) . . ? 
F13 C15 C14 111.3(4) . . ? 
F12 C15 C14 110.8(4) . . ? 
F11 C15 C14 107.5(4) . . ? 
N2 C16 C1 111.3(3) . . ? 
N2 C16 H16C 109.4 . . ? 
C1 C16 H16C 109.4 . . ? 
N2 C16 H16D 109.4 . . ? 
C1 C16 H16D 109.4 . . ? 
H16C C16 H16D 108.0 . . ? 
N2 C17 C18 126.1(4) . . ? 
N2 C17 H17 117.0 . . ? 
C18 C17 H17 117.0 . . ? 
C23 C18 C19 121.0(4) . . ? 
C23 C18 C17 116.9(4) . . ? 
C19 C18 C17 122.1(4) . . ? 
O2 C19 C20 119.7(4) . . ? 
O2 C19 C18 123.8(4) . . ? 
C20 C19 C18 116.5(4) . . ? 
C21 C20 C19 121.5(5) . . ? 
C21 C20 H20 119.2 . . ? 
C19 C20 H20 119.2 . . ? 
C20 C21 C22 120.9(4) . . ? 
C20 C21 H21 119.5 . . ? 
C22 C21 H21 119.5 . . ? 
C23 C22 C21 118.8(4) . . ? 
C23 C22 C24 118.9(4) . . ? 
C21 C22 C24 122.2(4) . . ? 
C22 C23 C18 121.0(4) . . ? 
C22 C23 H23 119.5 . . ? 
C18 C23 H23 119.5 . . ? 
F15 C24 F14 106.0(4) . . ? 
F15 C24 C22 109.9(4) . . ? 
F14 C24 C22 110.7(4) . . ? 
F15 C24 C25 107.4(4) . . ? 
F14 C24 C25 106.6(4) . . ? 
C22 C24 C25 115.8(4) . . ? 
F16 C25 F17 106.7(4) . . ? 
F16 C25 C24 109.8(4) . . ? 
F17 C25 C24 109.2(4) . . ? 
F16 C25 C26 108.3(4) . . ? 
F17 C25 C26 107.3(4) . . ? 
C24 C25 C26 115.2(4) . . ? 
F18 C26 F19 108.4(4) . . ? 
F18 C26 C27 107.1(4) . . ? 
F19 C26 C27 108.6(4) . . ? 
F18 C26 C25 108.6(4) . . ? 
F19 C26 C25 108.6(4) . . ? 
C27 C26 C25 115.4(4) . . ? 
F20 C27 F21 107.9(4) . . ? 
F20 C27 C26 108.8(4) . . ? 
F21 C27 C26 108.5(4) . . ? 
F20 C27 C28 108.4(4) . . ? 
F21 C27 C28 107.5(4) . . ? 
C26 C27 C28 115.5(4) . . ? 
F22 C28 F23 107.1(4) . . ? 
F22 C28 C29 108.0(4) . . ? 
F23 C28 C29 107.7(5) . . ? 
F22 C28 C27 108.7(4) . . ? 
F23 C28 C27 109.8(4) . . ? 
C29 C28 C27 115.2(4) . . ? 
F24 C29 F26 108.7(5) . . ? 
F24 C29 F25 107.4(5) . . ? 
F26 C29 F25 109.6(5) . . ? 
F24 C29 C28 109.5(5) . . ? 
F26 C29 C28 110.9(5) . . ? 
F25 C29 C28 110.6(5) . . ? 
N3 C30 C1 111.7(3) . . ? 
N3 C30 H30C 109.3 . . ? 
C1 C30 H30C 109.3 . . ? 
N3 C30 H30D 109.3 . . ? 
C1 C30 H30D 109.3 . . ? 
H30C C30 H30D 107.9 . . ? 
N3 C31 C32 126.0(4) . . ? 
N3 C31 H31 117.0 . . ? 
C32 C31 H31 117.0 . . ? 
C37 C32 C33 120.2(4) . . ? 
C37 C32 C31 117.6(4) . . ? 
C33 C32 C31 122.2(4) . . ? 
O3 C33 C32 121.6(4) . . ? 
O3 C33 C34 120.9(4) . . ? 
C32 C33 C34 117.5(4) . . ? 
C35 C34 C33 120.2(4) . . ? 
C35 C34 C38 118.4(4) . . ? 
C33 C34 C38 121.4(4) . . ? 
C36 C35 C34 121.8(4) . . ? 
C36 C35 H35 119.1 . . ? 
C34 C35 H35 119.1 . . ? 
C35 C36 C37 118.8(4) . . ? 
C35 C36 H36 120.6 . . ? 
C37 C36 H36 120.6 . . ? 
C36 C37 C32 121.4(4) . . ? 
C36 C37 H37 119.3 . . ? 
C32 C37 H37 119.3 . . ? 
F28 C38 F27 105.4(3) . . ? 
F28 C38 C34 113.5(4) . . ? 
F27 C38 C34 111.1(4) . . ? 
F28 C38 C39 104.9(4) . . ? 
F27 C38 C39 105.6(3) . . ? 
C34 C38 C39 115.5(4) . . ? 
F29 C39 F30 108.0(3) . . ? 
F29 C39 C40 107.7(3) . . ? 
F30 C39 C40 108.0(4) . . ? 
F29 C39 C38 108.7(4) . . ? 
F30 C39 C38 107.8(3) . . ? 
C40 C39 C38 116.3(4) . . ? 
F31 C40 F32 108.4(4) . . ? 
F31 C40 C39 109.6(4) . . ? 
F32 C40 C39 108.9(3) . . ? 
F31 C40 C41 107.1(3) . . ? 
F32 C40 C41 107.5(4) . . ? 
C39 C40 C41 115.0(4) . . ? 
F34 C41 F33 108.7(4) . . ? 
F34 C41 C42 108.8(4) . . ? 
F33 C41 C42 107.8(4) . . ? 
F34 C41 C40 108.6(4) . . ? 
F33 C41 C40 108.7(4) . . ? 
C42 C41 C40 114.2(4) . . ? 
F35 C42 F36 109.4(4) . . ? 
F35 C42 C43 107.4(4) . . ? 
F36 C42 C43 105.9(4) . . ? 
F35 C42 C41 110.4(4) . . ? 
F36 C42 C41 108.8(4) . . ? 
C43 C42 C41 114.7(4) . . ? 
F39 C43 F37 108.4(4) . . ? 
F39 C43 F38 108.6(4) . . ? 
F37 C43 F38 107.1(5) . . ? 
F39 C43 C42 110.2(5) . . ? 
F37 C43 C42 111.3(4) . . ? 
F38 C43 C42 111.1(4) . . ? 
C1 C44 H44D 109.5 . . ? 
C1 C44 H44E 109.5 . . ? 
H44D C44 H44E 109.5 . . ? 
C1 C44 H44F 109.5 . . ? 
H44D C44 H44F 109.5 . . ? 
H44E C44 H44F 109.5 . . ? 
O3B Fe1B O1B 90.24(12) . . ? 
O3B Fe1B O2B 96.08(12) . . ? 
O1B Fe1B O2B 97.80(12) . . ? 
O3B Fe1B N3B 85.08(12) . . ? 
O1B Fe1B N3B 165.69(13) . . ? 
O2B Fe1B N3B 96.15(13) . . ? 
O3B Fe1B N1B 94.37(13) . . ? 
O1B Fe1B N1B 84.60(13) . . ? 
O2B Fe1B N1B 169.26(12) . . ? 
N3B Fe1B N1B 82.29(13) . . ? 
O3B Fe1B N2B 167.90(12) . . ? 
O1B Fe1B N2B 101.67(12) . . ? 
O2B Fe1B N2B 84.54(12) . . ? 
N3B Fe1B N2B 82.84(13) . . ? 
N1B Fe1B N2B 84.72(13) . . ? 
F27B C38B F28B 104.7(8) . . ? 
F27B C38B C34B 109.2(5) . . ? 
F28B C38B C34B 110.8(13) . . ? 
F27B C38B C39B 104.4(6) . . ? 
F28B C38B C39B 106.0(14) . . ? 
C34B C38B C39B 120.5(5) . . ? 
F30B C39B F29B 106.1(6) . . ? 
F30B C39B C40B 103.9(6) . . ? 
F29B C39B C40B 109.6(6) . . ? 
F30B C39B C38B 109.6(6) . . ? 
F29B C39B C38B 107.6(6) . . ? 
C40B C39B C38B 119.2(6) . . ? 
F32B C40B F31B 105.8(6) . . ? 
F32B C40B C41B 108.5(5) . . ? 
F31B C40B C41B 106.3(5) . . ? 
F32B C40B C39B 109.1(5) . . ? 
F31B C40B C39B 107.4(6) . . ? 
C41B C40B C39B 118.9(6) . . ? 
F34B C41B F33B 108.5(6) . . ? 
F34B C41B C40B 108.0(5) . . ? 
F33B C41B C40B 109.9(5) . . ? 
F34B C41B C42B 108.5(6) . . ? 
F33B C41B C42B 107.5(6) . . ? 
C40B C41B C42B 114.3(6) . . ? 
F35B C42B F36B 106.6(8) . . ? 
F35B C42B C43B 106.8(6) . . ? 
F36B C42B C43B 111.1(7) . . ? 
F35B C42B C41B 109.1(7) . . ? 
F36B C42B C41B 107.1(8) . . ? 
C43B C42B C41B 115.8(6) . . ? 
F39B C43B F38B 110.4(7) . . ? 
F39B C43B F37B 108.9(7) . . ? 
F38B C43B F37B 109.7(7) . . ? 
F39B C43B C42B 110.2(6) . . ? 
F38B C43B C42B 108.2(7) . . ? 
F37B C43B C42B 109.5(7) . . ? 
F28D C38D F27D 108(2) . . ? 
F28D C38D C34B 111(3) . . ? 
F27D C38D C34B 115.6(11) . . ? 
F28D C38D C39D 104(4) . . ? 
F27D C38D C39D 107.9(12) . . ? 
C34B C38D C39D 109.3(10) . . ? 
F29D C39D F30D 111.7(13) . . ? 
F29D C39D C38D 108.2(14) . . ? 
F30D C39D C38D 109.4(12) . . ? 
F29D C39D C40D 104.6(14) . . ? 
F30D C39D C40D 107.7(11) . . ? 
C38D C39D C40D 115.3(13) . . ? 
F32D C40D F31D 107.3(11) . . ? 
F32D C40D C39D 108.0(11) . . ? 
F31D C40D C39D 107.2(10) . . ? 
F32D C40D C41D 110.3(10) . . ? 
F31D C40D C41D 109.5(9) . . ? 
C39D C40D C41D 114.2(10) . . ? 
F34D C41D F33D 104.5(14) . . ? 
F34D C41D C42D 109.3(16) . . ? 
F33D C41D C42D 100.5(14) . . ? 
F34D C41D C40D 114.8(11) . . ? 
F33D C41D C40D 107.0(10) . . ? 
C42D C41D C40D 118.8(11) . . ? 
F36D C42D F35D 106.8(18) . . ? 
F36D C42D C43D 97(2) . . ? 
F35D C42D C43D 107.6(15) . . ? 
F36D C42D C41D 114(2) . . ? 
F35D C42D C41D 111.3(15) . . ? 
C43D C42D C41D 118.9(14) . . ? 
F39D C43D F37D 111.2(14) . . ? 
F39D C43D F38D 106.5(16) . . ? 
F37D C43D F38D 112.6(16) . . ? 
F39D C43D C42D 108.5(15) . . ? 
F37D C43D C42D 107.6(18) . . ? 
F38D C43D C42D 110(2) . . ? 
C5B O1B Fe1B 125.1(3) . . ? 
C19B O2B Fe1B 135.6(3) . . ? 
C33B O3B Fe1B 129.3(3) . . ? 
C3B N1B C2B 117.2(3) . . ? 
C3B N1B Fe1B 122.8(3) . . ? 
C2B N1B Fe1B 119.4(3) . . ? 
C17B N2B C16B 116.8(3) . . ? 
C17B N2B Fe1B 126.6(3) . . ? 
C16B N2B Fe1B 116.3(3) . . ? 
C31B N3B C30B 117.4(3) . . ? 
C31B N3B Fe1B 123.8(3) . . ? 
C30B N3B Fe1B 118.7(3) . . ? 
C2B C1B C44B 108.1(4) . . ? 
C2B C1B C30B 110.8(3) . . ? 
C44B C1B C30B 107.5(4) . . ? 
C2B C1B C16B 109.4(4) . . ? 
C44B C1B C16B 108.6(4) . . ? 
C30B C1B C16B 112.3(4) . . ? 
N1B C2B C1B 111.2(3) . . ? 
N1B C2B H2C 109.4 . . ? 
C1B C2B H2C 109.4 . . ? 
N1B C2B H2D 109.4 . . ? 
C1B C2B H2D 109.4 . . ? 
H2C C2B H2D 108.0 . . ? 
N1B C3B C4B 125.2(4) . . ? 
N1B C3B H3B 117.4 . . ? 
C4B C3B H3B 117.4 . . ? 
C9B C4B C5B 119.6(4) . . ? 
C9B C4B C3B 117.8(4) . . ? 
C5B C4B C3B 122.6(4) . . ? 
O1B C5B C6B 120.1(4) . . ? 
O1B C5B C4B 122.3(4) . . ? 
C6B C5B C4B 117.7(4) . . ? 
C7B C6B C5B 121.9(4) . . ? 
C7B C6B H6A 119.0 . . ? 
C5B C6B H6A 119.0 . . ? 
C6B C7B C8B 119.9(4) . . ? 
C6B C7B H7A 120.1 . . ? 
C8B C7B H7A 120.1 . . ? 
C9B C8B C7B 119.6(4) . . ? 
C9B C8B C10B 120.2(4) . . ? 
C7B C8B C10B 120.1(4) . . ? 
C8B C9B C4B 121.3(4) . . ? 
C8B C9B H9A 119.3 . . ? 
C4B C9B H9A 119.3 . . ? 
F2B C10B F1B 106.5(4) . . ? 
F2B C10B C8B 111.7(4) . . ? 
F1B C10B C8B 110.5(4) . . ? 
F2B C10B C11B 107.7(4) . . ? 
F1B C10B C11B 106.6(4) . . ? 
C8B C10B C11B 113.4(4) . . ? 
F3B C11B F4B 108.7(4) . . ? 
F3B C11B C12B 108.8(4) . . ? 
F4B C11B C12B 107.4(4) . . ? 
F3B C11B C10B 108.1(4) . . ? 
F4B C11B C10B 106.8(4) . . ? 
C12B C11B C10B 116.8(4) . . ? 
F6B C12B F5B 108.4(4) . . ? 
F6B C12B C11B 108.6(4) . . ? 
F5B C12B C11B 109.3(4) . . ? 
F6B C12B C13B 108.0(4) . . ? 
F5B C12B C13B 108.4(4) . . ? 
C11B C12B C13B 114.1(4) . . ? 
F8B C13B F7B 107.2(4) . . ? 
F8B C13B C14B 108.3(4) . . ? 
F7B C13B C14B 108.1(4) . . ? 
F8B C13B C12B 109.9(4) . . ? 
F7B C13B C12B 107.9(4) . . ? 
C14B C13B C12B 115.2(4) . . ? 
F9B C14B F10B 109.7(5) . . ? 
F9B C14B C13B 109.0(4) . . ? 
F10B C14B C13B 107.8(4) . . ? 
F9B C14B C15B 107.8(4) . . ? 
F10B C14B C15B 106.3(4) . . ? 
C13B C14B C15B 116.2(4) . . ? 
F11B C15B F13B 109.2(5) . . ? 
F11B C15B F12B 108.6(5) . . ? 
F13B C15B F12B 107.2(5) . . ? 
F11B C15B C14B 110.3(5) . . ? 
F13B C15B C14B 110.9(4) . . ? 
F12B C15B C14B 110.5(4) . . ? 
N2B C16B C1B 111.1(3) . . ? 
N2B C16B H16A 109.4 . . ? 
C1B C16B H16A 109.4 . . ? 
N2B C16B H16B 109.4 . . ? 
C1B C16B H16B 109.4 . . ? 
H16A C16B H16B 108.0 . . ? 
N2B C17B C18B 125.3(4) . . ? 
N2B C17B H17A 117.3 . . ? 
C18B C17B H17A 117.3 . . ? 
C19B C18B C23B 119.8(4) . . ? 
C19B C18B C17B 122.7(4) . . ? 
C23B C18B C17B 117.4(4) . . ? 
O2B C19B C18B 122.4(4) . . ? 
O2B C19B C20B 119.6(4) . . ? 
C18B C19B C20B 118.0(4) . . ? 
C21B C20B C19B 120.9(4) . . ? 
C21B C20B H20A 119.5 . . ? 
C19B C20B H20A 119.5 . . ? 
C20B C21B C22B 120.9(4) . . ? 
C20B C21B H21A 119.5 . . ? 
C22B C21B H21A 119.5 . . ? 
C23B C22B C21B 119.4(4) . . ? 
C23B C22B C24B 121.6(4) . . ? 
C21B C22B C24B 118.8(4) . . ? 
C22B C23B C18B 120.5(4) . . ? 
C22B C23B H23A 119.8 . . ? 
C18B C23B H23A 119.8 . . ? 
F15B C24B F14B 107.0(4) . . ? 
F15B C24B C22B 112.2(4) . . ? 
F14B C24B C22B 111.4(4) . . ? 
F15B C24B C25B 106.9(4) . . ? 
F14B C24B C25B 106.3(4) . . ? 
C22B C24B C25B 112.6(4) . . ? 
F16B C25B F17B 106.8(4) . . ? 
F16B C25B C26B 109.1(4) . . ? 
F17B C25B C26B 104.7(4) . . ? 
F16B C25B C24B 107.9(4) . . ? 
F17B C25B C24B 107.3(4) . . ? 
C26B C25B C24B 120.3(4) . . ? 
F18B C26B F19B 108.4(4) . . ? 
F18B C26B C25B 109.5(4) . . ? 
F19B C26B C25B 106.3(4) . . ? 
F18B C26B C27B 107.9(4) . . ? 
F19B C26B C27B 107.3(4) . . ? 
C25B C26B C27B 117.1(4) . . ? 
F21B C27B F20B 108.1(4) . . ? 
F21B C27B C28B 107.8(4) . . ? 
F20B C27B C28B 109.1(4) . . ? 
F21B C27B C26B 109.6(4) . . ? 
F20B C27B C26B 108.4(4) . . ? 
C28B C27B C26B 113.7(4) . . ? 
F22B C28B F23B 108.9(4) . . ? 
F22B C28B C27B 110.3(4) . . ? 
F23B C28B C27B 108.6(4) . . ? 
F22B C28B C29B 107.0(4) . . ? 
F23B C28B C29B 107.1(4) . . ? 
C27B C28B C29B 114.8(4) . . ? 
F26B C29B F25B 108.7(4) . . ? 
F26B C29B F24B 108.6(4) . . ? 
F25B C29B F24B 108.0(4) . . ? 
F26B C29B C28B 111.9(4) . . ? 
F25B C29B C28B 109.2(4) . . ? 
F24B C29B C28B 110.3(4) . . ? 
N3B C30B C1B 111.6(3) . . ? 
N3B C30B H30A 109.3 . . ? 
C1B C30B H30A 109.3 . . ? 
N3B C30B H30B 109.3 . . ? 
C1B C30B H30B 109.3 . . ? 
H30A C30B H30B 108.0 . . ? 
N3B C31B C32B 125.3(4) . . ? 
N3B C31B H31A 117.3 . . ? 
C32B C31B H31A 117.3 . . ? 
C37B C32B C33B 120.0(4) . . ? 
C37B C32B C31B 118.2(4) . . ? 
C33B C32B C31B 121.7(4) . . ? 
O3B C33B C34B 120.4(4) . . ? 
O3B C33B C32B 121.4(4) . . ? 
C34B C33B C32B 118.2(4) . . ? 
C35B C34B C33B 120.2(4) . . ? 
C35B C34B C38D 115.2(8) . . ? 
C33B C34B C38D 123.4(8) . . ? 
C35B C34B C38B 120.6(5) . . ? 
C33B C34B C38B 119.2(5) . . ? 
C36B C35B C34B 121.0(4) . . ? 
C36B C35B H35A 119.5 . . ? 
C34B C35B H35A 119.5 . . ? 
C37B C36B C35B 119.8(4) . . ? 
C37B C36B H36A 120.1 . . ? 
C35B C36B H36A 120.1 . . ? 
C36B C37B C32B 120.6(4) . . ? 
C36B C37B H37A 119.7 . . ? 
C32B C37B H37A 119.7 . . ? 
C1B C44B H44A 109.5 . . ? 
C1B C44B H44B 109.5 . . ? 
H44A C44B H44B 109.5 . . ? 
C1B C44B H44C 109.5 . . ? 
H44A C44B H44C 109.5 . . ? 
H44B C44B H44C 109.5 . . ? 
O3C Fe1C O2C 95.98(13) . . ? 
O3C Fe1C O1C 92.91(12) . . ? 
O2C Fe1C O1C 95.11(13) . . ? 
O3C Fe1C N3C 84.66(12) . . ? 
O2C Fe1C N3C 99.23(13) . . ? 
O1C Fe1C N3C 165.62(14) . . ? 
O3C Fe1C N1C 94.78(13) . . ? 
O2C Fe1C N1C 169.24(13) . . ? 
O1C Fe1C N1C 84.02(13) . . ? 
N3C Fe1C N1C 82.07(13) . . ? 
O3C Fe1C N2C 166.50(12) . . ? 
O2C Fe1C N2C 85.37(13) . . ? 
O1C Fe1C N2C 100.36(13) . . ? 
N3C Fe1C N2C 81.86(13) . . ? 
N1C Fe1C N2C 84.24(13) . . ? 
C5C O1C Fe1C 125.9(3) . . ? 
C19C O2C Fe1C 134.2(3) . . ? 
C33C O3C Fe1C 130.7(3) . . ? 
C3C N1C C2C 117.3(4) . . ? 
C3C N1C Fe1C 123.1(3) . . ? 
C2C N1C Fe1C 119.2(3) . . ? 
C17C N2C C16C 116.3(3) . . ? 
C17C N2C Fe1C 126.0(3) . . ? 
C16C N2C Fe1C 117.5(3) . . ? 
C31C N3C C30C 116.7(3) . . ? 
C31C N3C Fe1C 124.2(3) . . ? 
C30C N3C Fe1C 119.1(3) . . ? 
C44C C1C C2C 107.9(4) . . ? 
C44C C1C C30C 109.0(4) . . ? 
C2C C1C C30C 110.7(4) . . ? 
C44C C1C C16C 108.9(4) . . ? 
C2C C1C C16C 109.9(4) . . ? 
C30C C1C C16C 110.4(4) . . ? 
N1C C2C C1C 112.1(3) . . ? 
N1C C2C H2E 109.2 . . ? 
C1C C2C H2E 109.2 . . ? 
N1C C2C H2F 109.2 . . ? 
C1C C2C H2F 109.2 . . ? 
H2E C2C H2F 107.9 . . ? 
N1C C3C C4C 125.7(4) . . ? 
N1C C3C H3C 117.2 . . ? 
C4C C3C H3C 117.2 . . ? 
C9C C4C C5C 119.8(4) . . ? 
C9C C4C C3C 118.2(4) . . ? 
C5C C4C C3C 122.0(4) . . ? 
O1C C5C C4C 122.4(4) . . ? 
O1C C5C C6C 119.8(4) . . ? 
C4C C5C C6C 117.8(4) . . ? 
C7C C6C C5C 121.5(5) . . ? 
C7C C6C H6C 119.3 . . ? 
C5C C6C H6C 119.3 . . ? 
C6C C7C C8C 120.5(5) . . ? 
C6C C7C H7C 119.7 . . ? 
C8C C7C H7C 119.7 . . ? 
C7C C8C C9C 119.8(4) . . ? 
C7C C8C C10C 120.2(5) . . ? 
C9C C8C C10C 119.8(5) . . ? 
C8C C9C C4C 120.6(5) . . ? 
C8C C9C H9C 119.7 . . ? 
C4C C9C H9C 119.7 . . ? 
F1C C10C F2C 106.8(4) . . ? 
F1C C10C C8C 111.3(4) . . ? 
F2C C10C C8C 111.2(4) . . ? 
F1C C10C C11C 107.6(4) . . ? 
F2C C10C C11C 106.7(4) . . ? 
C8C C10C C11C 113.0(4) . . ? 
F4C C11C F3C 108.1(4) . . ? 
F4C C11C C10C 108.9(4) . . ? 
F3C C11C C10C 106.6(4) . . ? 
F4C C11C C12C 107.0(4) . . ? 
F3C C11C C12C 108.5(4) . . ? 
C10C C11C C12C 117.5(4) . . ? 
F5C C12C F6C 109.4(5) . . ? 
F5C C12C C13C 109.7(5) . . ? 
F6C C12C C13C 108.4(4) . . ? 
F5C C12C C11C 108.4(4) . . ? 
F6C C12C C11C 107.5(5) . . ? 
C13C C12C C11C 113.4(4) . . ? 
F8C C13C F7C 107.8(5) . . ? 
F8C C13C C12C 110.4(4) . . ? 
F7C C13C C12C 108.1(4) . . ? 
F8C C13C C14C 107.5(4) . . ? 
F7C C13C C14C 108.7(5) . . ? 
C12C C13C C14C 114.2(5) . . ? 
F9C C14C F10C 109.0(5) . . ? 
F9C C14C C15C 109.0(5) . . ? 
F10C C14C C15C 108.6(5) . . ? 
F9C C14C C13C 108.9(4) . . ? 
F10C C14C C13C 107.8(5) . . ? 
C15C C14C C13C 113.5(5) . . ? 
F12C C15C F13C 107.8(6) . . ? 
F12C C15C F11C 108.8(5) . . ? 
F13C C15C F11C 107.9(5) . . ? 
F12C C15C C14C 111.7(5) . . ? 
F13C C15C C14C 111.9(5) . . ? 
F11C C15C C14C 108.7(6) . . ? 
N2C C16C C1C 111.1(3) . . ? 
N2C C16C H16E 109.4 . . ? 
C1C C16C H16E 109.4 . . ? 
N2C C16C H16F 109.4 . . ? 
C1C C16C H16F 109.4 . . ? 
H16E C16C H16F 108.0 . . ? 
N2C C17C C18C 126.1(4) . . ? 
N2C C17C H17C 116.9 . . ? 
C18C C17C H17C 116.9 . . ? 
C23C C18C C19C 119.9(4) . . ? 
C23C C18C C17C 117.4(4) . . ? 
C19C C18C C17C 122.6(4) . . ? 
O2C C19C C20C 119.5(4) . . ? 
O2C C19C C18C 123.3(4) . . ? 
C20C C19C C18C 117.2(4) . . ? 
C21C C20C C19C 121.7(4) . . ? 
C21C C20C H20C 119.1 . . ? 
C19C C20C H20C 119.1 . . ? 
C20C C21C C22C 120.4(4) . . ? 
C20C C21C H21C 119.8 . . ? 
C22C C21C H21C 119.8 . . ? 
C23C C22C C21C 119.1(4) . . ? 
C23C C22C C24C 120.1(4) . . ? 
C21C C22C C24C 120.8(4) . . ? 
C22C C23C C18C 121.7(4) . . ? 
C22C C23C H23C 119.1 . . ? 
C18C C23C H23C 119.1 . . ? 
F15C C24C F14C 108.1(4) . . ? 
F15C C24C C22C 109.9(4) . . ? 
F14C C24C C22C 110.7(4) . . ? 
F15C C24C C25C 107.2(4) . . ? 
F14C C24C C25C 106.4(4) . . ? 
C22C C24C C25C 114.3(4) . . ? 
F16C C25C F17C 108.5(4) . . ? 
F16C C25C C24C 108.0(4) . . ? 
F17C C25C C24C 109.0(4) . . ? 
F16C C25C C26C 106.7(4) . . ? 
F17C C25C C26C 109.2(4) . . ? 
C24C C25C C26C 115.3(4) . . ? 
F19C C26C F18C 106.6(4) . . ? 
F19C C26C C27C 108.2(4) . . ? 
F18C C26C C27C 107.6(4) . . ? 
F19C C26C C25C 109.8(4) . . ? 
F18C C26C C25C 108.1(4) . . ? 
C27C C26C C25C 116.0(4) . . ? 
F21C C27C F20C 107.3(4) . . ? 
F21C C27C C26C 108.9(4) . . ? 
F20C C27C C26C 109.6(4) . . ? 
F21C C27C C28C 108.9(4) . . ? 
F20C C27C C28C 107.1(4) . . ? 
C26C C27C C28C 114.9(4) . . ? 
F23C C28C F22C 109.2(4) . . ? 
F23C C28C C29C 107.3(4) . . ? 
F22C C28C C29C 107.8(4) . . ? 
F23C C28C C27C 109.1(4) . . ? 
F22C C28C C27C 108.2(4) . . ? 
C29C C28C C27C 115.1(4) . . ? 
F26C C29C F25C 108.1(5) . . ? 
F26C C29C F24C 107.4(4) . . ? 
F25C C29C F24C 107.7(5) . . ? 
F26C C29C C28C 113.3(5) . . ? 
F25C C29C C28C 111.9(4) . . ? 
F24C C29C C28C 108.2(4) . . ? 
N3C C30C C1C 111.9(3) . . ? 
N3C C30C H30E 109.2 . . ? 
C1C C30C H30E 109.2 . . ? 
N3C C30C H30F 109.2 . . ? 
C1C C30C H30F 109.2 . . ? 
H30E C30C H30F 107.9 . . ? 
N3C C31C C32C 126.1(4) . . ? 
N3C C31C H31C 117.0 . . ? 
C32C C31C H31C 117.0 . . ? 
C37C C32C C33C 120.8(4) . . ? 
C37C C32C C31C 117.4(4) . . ? 
C33C C32C C31C 121.6(4) . . ? 
O3C C33C C32C 121.8(4) . . ? 
O3C C33C C34C 121.2(4) . . ? 
C32C C33C C34C 117.0(4) . . ? 
C35C C34C C33C 120.5(4) . . ? 
C35C C34C C38C 119.1(4) . . ? 
C33C C34C C38C 120.4(4) . . ? 
C36C C35C C34C 121.4(4) . . ? 
C36C C35C H35C 119.3 . . ? 
C34C C35C H35C 119.3 . . ? 
C37C C36C C35C 119.2(4) . . ? 
C37C C36C H36C 120.4 . . ? 
C35C C36C H36C 120.4 . . ? 
C36C C37C C32C 121.1(4) . . ? 
C36C C37C H37C 119.5 . . ? 
C32C C37C H37C 119.5 . . ? 
F28C C38C F27C 105.8(3) . . ? 
F28C C38C C34C 112.9(4) . . ? 
F27C C38C C34C 109.6(4) . . ? 
F28C C38C C39C 106.2(4) . . ? 
F27C C38C C39C 105.7(3) . . ? 
C34C C38C C39C 115.9(4) . . ? 
F30C C39C F29C 108.0(4) . . ? 
F30C C39C C40C 108.3(4) . . ? 
F29C C39C C40C 108.0(3) . . ? 
F30C C39C C38C 108.8(3) . . ? 
F29C C39C C38C 108.1(4) . . ? 
C40C C39C C38C 115.4(4) . . ? 
F31C C40C F32C 109.1(4) . . ? 
F31C C40C C39C 110.0(4) . . ? 
F32C C40C C39C 108.2(3) . . ? 
F31C C40C C41C 107.8(4) . . ? 
F32C C40C C41C 107.5(3) . . ? 
C39C C40C C41C 114.2(4) . . ? 
F34C C41C F33C 108.5(4) . . ? 
F34C C41C C42C 108.0(4) . . ? 
F33C C41C C42C 108.2(4) . . ? 
F34C C41C C40C 108.8(4) . . ? 
F33C C41C C40C 108.8(4) . . ? 
C42C C41C C40C 114.4(4) . . ? 
F36C C42C F35C 108.6(4) . . ? 
F36C C42C C41C 108.6(4) . . ? 
F35C C42C C41C 110.1(4) . . ? 
F36C C42C C43C 106.9(4) . . ? 
F35C C42C C43C 107.3(4) . . ? 
C41C C42C C43C 115.1(4) . . ? 
F38C C43C F39C 107.6(5) . . ? 
F38C C43C F37C 110.1(5) . . ? 
F39C C43C F37C 107.5(4) . . ? 
F38C C43C C42C 110.6(4) . . ? 
F39C C43C C42C 109.8(4) . . ? 
F37C C43C C42C 111.1(4) . . ? 
C1C C44C H44G 109.5 . . ? 
C1C C44C H44H 109.5 . . ? 
H44G C44C H44H 109.5 . . ? 
C1C C44C H44I 109.5 . . ? 
H44G C44C H44I 109.5 . . ? 
H44H C44C H44I 109.5 . . ? 
 
_refine_diff_density_max    1.637 
_refine_diff_density_min   -0.788 
_refine_diff_density_rms    0.140 
 
 
 
_publ_requested_category         ? 
 
_publ_section_references 
; 
Bruker (2016). APEX3. Bruker AXS, Inc., Madison, Wisconsin, USA. 
 
Bruker (2014). SAINT, SHELXTL, XCIF, XPREP.  Bruker AXS, Inc., Madison, 
Wisconsin, USA. 
 
Bruker (2014).  SADABS, TWINABS. Bruker AXS, Inc., Madison, Wisconsin, USA. 
 
CrystalMaker (1994).  CrystalMaker, a crystal and molecular structures 
program for Mac and Windows. CrystalMaker Software Ltd., Oxford, England 
(www.crystalmaker.com). 
 
Krause, L., Herbst-Irmer, R., Sheldrick, G.M. and Stalke, D. 
(2015) J. Appl. Cryst., 48, 3-10. 
 
Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8. 
 
Sheldrick,G.M. (2015). Acta Cryst.<ι> A71<β>, 3-8. 
; 
 
_publ_section_figure_captions 
; 
Figure 1.  SHELXTL (Bruker, 2014) plot of the primary orientation of 
molecule 1 showing 35% probability ellipsoids 
for non-H atoms and circles of arbitrary size for H atoms. 
Figure 2.  SHELXTL (Bruker, 2014) plot of the primary orientation of 
molecule 2 showing 35% probability ellipsoids 
for non-H atoms and circles of arbitrary size for H atoms. 
Figure 3.  SHELXTL (Bruker, 2014) plot of the primary orientation of 
molecule 3 showing 35% probability ellipsoids 
for non-H atoms and circles of arbitrary size for H atoms. 
; 
 
_publ_section_exptl_prep 
; 
Crystals were grown from slow diffusion of pentane into a perfluorooctyl 
bromide solution. 
; 
 
_publ_section_exptl_refinement 
; 
A structural model consisting of 3 symmetrically independent molecules 
was developed. The third perfluorohexane chain on molecule B was modeled 
as disordered over two orientations. In the disordered chain all like 
C-C and C-F bond distances were restrained to be similar (esd 0.02/%A 
for C-C and 0.01/%A for C-F bonds). Like C-C-C and F-C-F bond angles 
were also restrained to be similar (esd 0.04/%A). Similar 
displacement amplitudes (esd 0.01) were imposed on disordered sites 
overlapping by less than the sum of van der Waals radii. Additionally 
The following atoms pairs were individually constrained to be identical 
C38B C38D, F36B F36D, F28B F28D. 
 
H atom treatment - Methyl H atom positions, R-CH₃, were optimized by 
rotation about R-C bonds with idealized C-H, R--H and H--H distances. 
Remaining H atoms were included as riding idealized 
contributors.  Methyl H atom U's were assigned as 
1.5 times Ueq of the carrier atom; remaining H atom U's were 
assigned as 1.2 times carrier Ueq. 
; 
 

loop_ 
 _exptl_crystal_face_index_h 
 _exptl_crystal_face_index_k 
 _exptl_crystal_face_index_l 
 _exptl_crystal_face_perp_dist 
    1.00    0.00    0.00    0.0650 
   -1.00    0.00    0.00    0.0460 
    0.00    0.00    1.00    0.0590 
    0.00    0.00   -1.00    0.1250 
    1.00    4.00    2.00    0.1320 
   -1.00   -4.00   -2.00    0.1380 
    0.00    1.00   -1.00    0.1330 
   -1.00   -2.00   -4.00    0.1490 
 
# start Validation Reply Form 

_vrf_PLAT434_dd39g1s 
; 
PROBLEM: Short Inter HL..HL Contact F10C   ..  F35D    ..       2.40 Ang. 
RESPONSE: The perfluoro chains are highly mobile and tend towards disorder 
in orientation. The second molecule had one of the chains highly disorder 
over several orientations, but only 2 were modeled. Additional disorder 
modeling could not improve the structure model because this chain is likely 
dynamically disordered. The close contact would not actually occur in the 
structure. 
; 
# end Validation Reply Form 