# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1847958'
_audit_update_record             
;
2018-06-07 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C252 H240 Fe4 N36 O12, 5(C F3 O3 S)'
_chemical_formula_sum            'C257 H240 F15 Fe4 N36 O27 S5'
_chemical_formula_weight         4933.55
_chemical_absolute_configuration rmad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P1   '
_symmetry_space_group_name_Hall  'P1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   20.1550(11)
_cell_length_b                   20.4279(11)
_cell_length_c                   20.6157(10)
_cell_angle_alpha                114.452(2)
_cell_angle_beta                 109.4720(10)
_cell_angle_gamma                91.124(2)
_cell_volume                     7160.9(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      24.68

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2569
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6166
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54473
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_sigmaI/netI    0.1338
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         24.50
_reflns_number_total             37843
_reflns_number_gt                19144
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0708P)²+2.6360P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.014(15)
_refine_ls_number_reflns         37843
_refine_ls_number_parameters     3751
_refine_ls_number_restraints     16779
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.1902
_refine_ls_wR_factor_gt          0.1717
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
C1A C 0.9911(4) 0.9445(5) 0.5491(5) 0.057(2) Uani 1 1 d . . .
C2A C 0.9906(4) 0.9393(5) 0.6145(5) 0.055(2) Uani 1 1 d . . .
H2AA H 0.9945 0.9825 0.6589 0.066 Uiso 1 1 calc R . .
C3A C 0.9845(4) 0.8723(5) 0.6158(5) 0.060(2) Uani 1 1 d . . .
H3AA H 0.9849 0.8694 0.6607 0.072 Uiso 1 1 calc R . .
C4A C 0.9884(4) 1.0220(5) 0.4882(5) 0.057(2) Uani 1 1 d . . .
H4AA H 0.9438 0.9888 0.4469 0.068 Uiso 1 1 calc R . .
H4AB H 1.0286 1.0097 0.4706 0.068 Uiso 1 1 calc R . .
C5A C 0.9820(4) 1.0988(5) 0.5069(5) 0.054(2) Uani 1 1 d . . .
H5AA H 1.0285 1.1308 0.5448 0.065 Uiso 1 1 calc R . .
H5AB H 0.9705 1.1058 0.4599 0.065 Uiso 1 1 calc R . .
C6A C 0.9375(4) 1.1529(4) 0.6145(5) 0.050(2) Uani 1 1 d . . .
C7A C 0.8536(5) 1.1013(5) 0.4998(5) 0.062(3) Uani 1 1 d . . .
H7AA H 0.8294 1.0755 0.4456 0.075 Uiso 1 1 calc R . .
C8A C 0.8225(5) 1.1257(5) 0.5525(5) 0.059(2) Uani 1 1 d . . .
H8AA H 0.7725 1.1217 0.5412 0.071 Uiso 1 1 calc R . .
C9A C 1.0022(4) 1.1875(5) 0.6864(5) 0.057(2) Uani 1 1 d . A .
H9AA H 1.0493 1.1884 0.6861 0.068 Uiso 1 1 calc R . .
C10A C 1.0563(7) 1.2494(10) 0.8197(8) 0.058(4) Uani 0.606(8) 1 d PDU A 3
H10A H 1.0486 1.2982 0.8530 0.070 Uiso 0.606(8) 1 calc PR A 3
C15A C 1.0713(5) 1.1200(7) 0.9445(7) 0.066(4) Uani 0.606(8) 1 d PDU A 3
C16A C 1.0560(5) 1.0863(7) 0.8657(7) 0.072(4) Uani 0.606(8) 1 d PDU A 3
C11A C 1.0522(8) 1.1310(8) 0.8268(9) 0.069(5) Uani 0.606(8) 1 d PDU A 3
H11A H 1.0420 1.1075 0.7731 0.083 Uiso 0.606(8) 1 calc PR A 3
C12A C 1.0624(8) 1.2048(8) 0.8623(8) 0.057(4) Uani 0.606(8) 1 d PDU A 3
C13A C 1.0780(6) 1.2381(8) 0.9405(7) 0.062(4) Uani 0.606(8) 1 d PDU A 3
H13A H 1.0857 1.2900 0.9672 0.074 Uiso 0.606(8) 1 calc PR A 3
C14A C 1.0825(7) 1.1980(8) 0.9795(8) 0.086(5) Uani 0.606(8) 1 d PDU A 3
H14A H 1.0939 1.2232 1.0334 0.104 Uiso 0.606(8) 1 calc PR A 3
C17A C 1.0476(7) 1.0087(7) 0.8283(8) 0.074(4) Uani 0.606(8) 1 d PDU A 3
H17A H 1.0405 0.9848 0.7753 0.089 Uiso 0.606(8) 1 calc PR A 3
C18A C 1.0496(7) 0.9692(8) 0.8662(9) 0.079(5) Uani 0.606(8) 1 d PDU A 3
H18A H 1.0423 0.9175 0.8388 0.094 Uiso 0.606(8) 1 calc PR A 3
C19A C 1.0618(9) 1.0000(9) 0.9435(10) 0.098(6) Uani 0.606(8) 1 d PDU A 3
H19A H 1.0619 0.9703 0.9688 0.118 Uiso 0.606(8) 1 calc PR A 3
C20A C 1.0738(7) 1.0740(9) 0.9826(9) 0.083(4) Uani 0.606(8) 1 d PDU A 3
H20A H 1.0840 1.0961 1.0363 0.100 Uiso 0.606(8) 1 calc PR A 3
C21A C 1.1247(7) 1.2638(18) 0.8074(15) 0.076(8) Uani 0.606(8) 1 d PDU A 3
H21A H 1.1647 1.2880 0.8572 0.114 Uiso 0.606(8) 1 calc PR A 3
H21B H 1.1183 1.2953 0.7814 0.114 Uiso 0.606(8) 1 calc PR A 3
H21C H 1.1351 1.2173 0.7756 0.114 Uiso 0.606(8) 1 calc PR A 3
C10Z C 1.0524(10) 1.2408(12) 0.8253(11) 0.056(6) Uani 0.394(8) 1 d PDU A 4
H10B H 1.0395 1.2823 0.8636 0.068 Uiso 0.394(8) 1 calc PR A 4
C15Z C 1.0656(7) 1.0665(10) 0.8942(9) 0.069(5) Uani 0.394(8) 1 d PDU A 4
C16Z C 1.0597(6) 1.1358(10) 0.9427(9) 0.067(5) Uani 0.394(8) 1 d PDU A 4
C11Z C 1.0589(9) 1.1942(10) 0.9211(10) 0.054(5) Uani 0.394(8) 1 d PDU A 4
H11B H 1.0589 1.2422 0.9566 0.064 Uiso 0.394(8) 1 calc PR A 4
C12Z C 1.0583(11) 1.1828(11) 0.8517(10) 0.052(5) Uani 0.394(8) 1 d PDU A 4
C13Z C 1.0640(11) 1.1128(11) 0.8033(11) 0.059(6) Uani 0.394(8) 1 d PDU A 4
H13B H 1.0644 1.1039 0.7544 0.071 Uiso 0.394(8) 1 calc PR A 4
C14Z C 1.0692(10) 1.0572(11) 0.8234(10) 0.070(5) Uani 0.394(8) 1 d PDU A 4
H14B H 1.0752 1.0112 0.7895 0.084 Uiso 0.394(8) 1 calc PR A 4
C17Z C 1.0594(9) 1.1469(11) 1.0157(10) 0.082(6) Uani 0.394(8) 1 d PDU A 4
H17B H 1.0581 1.1943 1.0511 0.098 Uiso 0.394(8) 1 calc PR A 4
C18Z C 1.0610(10) 1.0916(12) 1.0357(11) 0.081(6) Uani 0.394(8) 1 d PDU A 4
H18B H 1.0584 1.0998 1.0836 0.097 Uiso 0.394(8) 1 calc PR A 4
C19Z C 1.0664(10) 1.0229(12) 0.9862(12) 0.073(6) Uani 0.394(8) 1 d PDU A 4
H19B H 1.0687 0.9844 1.0011 0.087 Uiso 0.394(8) 1 calc PR A 4
C20Z C 1.0686(11) 1.0095(11) 0.9166(13) 0.087(7) Uani 0.394(8) 1 d PDU A 4
H20B H 1.0722 0.9621 0.8831 0.104 Uiso 0.394(8) 1 calc PR A 4
C21Z C 1.1224(10) 1.272(3) 0.827(2) 0.082(11) Uani 0.394(8) 1 d PDU A 4
H21D H 1.1599 1.2863 0.8777 0.122 Uiso 0.394(8) 1 calc PR A 4
H21E H 1.1165 1.3143 0.8166 0.122 Uiso 0.394(8) 1 calc PR A 4
H21F H 1.1360 1.2342 0.7876 0.122 Uiso 0.394(8) 1 calc PR A 4
C1B C 0.9776(4) 0.8094(5) 0.5502(5) 0.050(2) Uani 1 1 d . . .
C2B C 0.9799(4) 0.8170(5) 0.4875(4) 0.052(2) Uani 1 1 d . . .
H2BA H 0.9755 0.7742 0.4425 0.062 Uiso 1 1 calc R . .
C3B C 0.9883(4) 0.8826(5) 0.4877(5) 0.058(2) Uani 1 1 d . . .
H3BA H 0.9922 0.8855 0.4443 0.070 Uiso 1 1 calc R . .
C4B C 0.9466(5) 0.7301(5) 0.5976(5) 0.061(2) Uani 1 1 d . . .
H4BA H 0.9125 0.7627 0.6105 0.073 Uiso 1 1 calc R . .
H4BB H 0.9883 0.7419 0.6454 0.073 Uiso 1 1 calc R . .
C5B C 0.9117(5) 0.6527(5) 0.5622(4) 0.060(2) Uani 1 1 d . . .
H5BA H 0.9474 0.6211 0.5528 0.072 Uiso 1 1 calc R . .
H5BB H 0.8948 0.6445 0.5986 0.072 Uiso 1 1 calc R . .
C6B C 0.8514(4) 0.5962(4) 0.4168(4) 0.0417(19) Uani 1 1 d . . .
C7B C 0.7864(5) 0.6516(5) 0.4841(5) 0.063(3) Uani 1 1 d . . .
H7BA H 0.7709 0.6782 0.5249 0.076 Uiso 1 1 calc R . .
C8B C 0.7467(4) 0.6257(5) 0.4068(5) 0.051(2) Uani 1 1 d . . .
H8BA H 0.6989 0.6312 0.3848 0.062 Uiso 1 1 calc R . .
C9B C 0.9050(4) 0.5654(4) 0.3913(4) 0.0412(19) Uani 1 1 d . . .
H9BA H 0.9514 0.5664 0.4244 0.049 Uiso 1 1 calc R . .
C10B C 0.9348(4) 0.4999(4) 0.2816(4) 0.046(2) Uani 1 1 d D . .
H10C H 0.9060 0.4542 0.2346 0.055 Uiso 1 1 calc R . .
C15B C 1.0197(3) 0.6261(4) 0.1934(4) 0.057(2) Uani 1 1 d D . .
C16B C 1.0023(3) 0.6629(4) 0.2576(4) 0.053(2) Uani 1 1 d D . .
C11B C 0.9748(4) 0.6212(4) 0.2870(4) 0.053(2) Uani 1 1 d D . .
H11C H 0.9635 0.6455 0.3314 0.064 Uiso 1 1 calc R . .
C12B C 0.9646(4) 0.5474(4) 0.2521(4) 0.045(2) Uani 1 1 d D . .
C13B C 0.9862(4) 0.5124(5) 0.1898(4) 0.059(2) Uani 1 1 d D . .
H13C H 0.9824 0.4608 0.1682 0.070 Uiso 1 1 calc R . .
C14B C 1.0118(4) 0.5487(5) 0.1597(5) 0.073(3) Uani 1 1 d D . .
H14C H 1.0246 0.5232 0.1166 0.088 Uiso 1 1 calc R . .
C17B C 1.0139(4) 0.7399(5) 0.2918(5) 0.069(3) Uani 1 1 d D . .
H17C H 1.0037 0.7657 0.3366 0.083 Uiso 1 1 calc R . .
C18B C 1.0398(5) 0.7787(5) 0.2617(6) 0.076(3) Uani 1 1 d D . .
H18C H 1.0473 0.8306 0.2857 0.091 Uiso 1 1 calc R . .
C19B C 1.0552(4) 0.7418(6) 0.1959(6) 0.073(3) Uani 1 1 d D . .
H19C H 1.0725 0.7684 0.1745 0.088 Uiso 1 1 calc R . .
C20B C 1.0452(4) 0.6686(6) 0.1632(5) 0.079(3) Uani 1 1 d D . .
H20C H 1.0554 0.6439 0.1182 0.095 Uiso 1 1 calc R . .
C21B C 0.9924(4) 0.4756(5) 0.3293(5) 0.056(2) Uani 1 1 d . . .
H21G H 0.9709 0.4454 0.3462 0.083 Uiso 1 1 calc R . .
H21H H 1.0251 0.5186 0.3743 0.083 Uiso 1 1 calc R . .
H21I H 1.0190 0.4470 0.2986 0.083 Uiso 1 1 calc R . .
C1C C 0.6836(5) 1.2705(7) 0.5043(6) 0.073(3) Uani 1 1 d . . .
C2C C 0.7091(5) 1.3152(6) 0.4761(6) 0.074(3) Uani 1 1 d . . .
H2CA H 0.7175 1.3668 0.5052 0.089 Uiso 1 1 calc R . .
C3C C 0.7213(4) 1.2888(5) 0.4129(5) 0.056(2) Uani 1 1 d . . .
H3CA H 0.7369 1.3207 0.3960 0.067 Uiso 1 1 calc R . .
C4C C 0.6128(6) 1.2774(8) 0.5798(6) 0.109(4) Uani 1 1 d . . .
H4CA H 0.5958 1.2250 0.5430 0.131 Uiso 1 1 calc R . .
H4CB H 0.5737 1.3044 0.5687 0.131 Uiso 1 1 calc R . .
C5C C 0.6348(5) 1.2870(7) 0.6600(6) 0.086(3) Uani 1 1 d . A .
H5CA H 0.6581 1.3385 0.6961 0.104 Uiso 1 1 calc R . .
H5CB H 0.5917 1.2766 0.6695 0.104 Uiso 1 1 calc R . .
C6C C 0.7559(5) 1.2486(6) 0.6953(5) 0.063(3) Uani 1 1 d . A .
C7C C 0.6669(6) 1.1738(7) 0.6735(6) 0.078(3) Uani 1 1 d . A .
H7CA H 0.6201 1.1515 0.6625 0.093 Uiso 1 1 calc R . .
C8C C 0.7267(5) 1.1468(6) 0.6903(5) 0.072(3) Uani 1 1 d . A .
H8CA H 0.7290 1.1011 0.6920 0.086 Uiso 1 1 calc R . .
C9C C 0.8078(6) 1.3102(5) 0.7085(4) 0.061(2) Uani 1 1 d . A .
H9CA H 0.7931 1.3519 0.7025 0.073 Uiso 1 1 calc R . .
C10C C 0.9270(7) 1.3618(6) 0.7437(8) 0.068(4) Uani 0.749(7) 1 d PDU A 11
H10D H 0.9671 1.3687 0.7918 0.081 Uiso 0.749(7) 1 calc PR A 11
C15C C 1.0259(5) 1.3192(5) 0.5805(6) 0.078(4) Uani 0.749(7) 1 d PDU A 11
C16C C 0.9541(5) 1.2911(5) 0.5535(5) 0.072(3) Uani 0.749(7) 1 d PDU A 11
C11C C 0.9209(6) 1.3056(7) 0.6081(6) 0.061(3) Uani 0.749(7) 1 d PDU A 11
H11D H 0.8710 1.2888 0.5911 0.074 Uiso 0.749(7) 1 calc PR A 11
C12C C 0.9601(6) 1.3430(7) 0.6833(6) 0.061(3) Uani 0.749(7) 1 d PDU A 11
C13C C 1.0321(6) 1.3727(7) 0.7098(7) 0.089(4) Uani 0.749(7) 1 d PDU A 11
H13D H 1.0580 1.4001 0.7636 0.107 Uiso 0.749(7) 1 calc PR A 11
C14C C 1.0659(6) 1.3632(7) 0.6609(6) 0.093(4) Uani 0.749(7) 1 d PDU A 11
H14D H 1.1146 1.3851 0.6792 0.112 Uiso 0.749(7) 1 calc PR A 11
C17C C 0.9154(6) 1.2518(7) 0.4729(6) 0.083(4) Uani 0.749(7) 1 d PDU A 11
H17D H 0.8650 1.2363 0.4531 0.099 Uiso 0.749(7) 1 calc PR A 11
C18C C 0.9513(6) 1.2365(7) 0.4244(7) 0.085(4) Uani 0.749(7) 1 d PDU A 11
H18D H 0.9258 1.2056 0.3712 0.102 Uiso 0.749(7) 1 calc PR A 11
C19C C 1.0224(7) 1.2637(7) 0.4488(7) 0.093(4) Uani 0.749(7) 1 d PDU A 11
H19D H 1.0456 1.2547 0.4135 0.112 Uiso 0.749(7) 1 calc PR A 11
C20C C 1.0581(7) 1.3036(7) 0.5248(7) 0.103(4) Uani 0.749(7) 1 d PDU A 11
H20D H 1.1076 1.3225 0.5425 0.123 Uiso 0.749(7) 1 calc PR A 11
C21C C 0.9061(15) 1.4379(6) 0.7607(14) 0.083(5) Uani 0.749(7) 1 d PDU A 11
H21J H 0.8857 1.4516 0.8005 0.125 Uiso 0.749(7) 1 calc PR A 11
H21K H 0.8707 1.4363 0.7138 0.125 Uiso 0.749(7) 1 calc PR A 11
H21L H 0.9488 1.4742 0.7788 0.125 Uiso 0.749(7) 1 calc PR A 11
C10X C 0.9258(18) 1.3564(13) 0.7306(18) 0.075(8) Uani 0.251(7) 1 d PDU A 12
H10E H 0.9707 1.3642 0.7749 0.090 Uiso 0.251(7) 1 calc PR A 12
C15X C 0.9752(12) 1.2706(11) 0.5269(13) 0.079(6) Uani 0.251(7) 1 d PDU A 12
C16X C 1.0294(12) 1.2986(10) 0.5985(13) 0.077(7) Uani 0.251(7) 1 d PDU A 12
C11X C 1.0134(13) 1.3276(14) 0.6658(13) 0.071(6) Uani 0.251(7) 1 d PDU A 12
H11E H 1.0511 1.3478 0.7149 0.086 Uiso 0.251(7) 1 calc PR A 12
C12X C 0.9451(13) 1.3265(14) 0.6606(14) 0.062(7) Uani 0.251(7) 1 d PDU A 12
C13X C 0.8902(13) 1.2982(15) 0.5886(15) 0.050(6) Uani 0.251(7) 1 d PDU A 12
H13E H 0.8420 1.2972 0.5853 0.060 Uiso 0.251(7) 1 calc PR A 12
C14X C 0.9034(12) 1.2721(16) 0.5235(15) 0.072(6) Uani 0.251(7) 1 d PDU A 12
H14E H 0.8649 1.2547 0.4751 0.087 Uiso 0.251(7) 1 calc PR A 12
C17X C 1.1014(12) 1.2998(15) 0.6039(15) 0.080(7) Uani 0.251(7) 1 d PDU A 12
H17E H 1.1393 1.3211 0.6529 0.096 Uiso 0.251(7) 1 calc PR A 12
C18X C 1.1162(14) 1.2707(16) 0.5398(16) 0.091(8) Uani 0.251(7) 1 d PDU A 12
H18E H 1.1646 1.2697 0.5441 0.109 Uiso 0.251(7) 1 calc PR A 12
C19X C 1.0623(16) 1.2424(16) 0.4678(15) 0.095(8) Uani 0.251(7) 1 d PDU A 12
H19E H 1.0741 1.2227 0.4233 0.114 Uiso 0.251(7) 1 calc PR A 12
C20X C 0.9930(15) 1.2424(16) 0.4600(13) 0.088(7) Uani 0.251(7) 1 d PDU A 12
H20E H 0.9562 1.2236 0.4104 0.106 Uiso 0.251(7) 1 calc PR A 12
C21X C 0.907(5) 1.4322(12) 0.747(4) 0.097(16) Uani 0.251(7) 1 d PDU A 12
H21M H 0.8932 1.4503 0.7917 0.146 Uiso 0.251(7) 1 calc PR A 12
H21N H 0.8661 1.4288 0.7019 0.146 Uiso 0.251(7) 1 calc PR A 12
H21O H 0.9479 1.4659 0.7563 0.146 Uiso 0.251(7) 1 calc PR A 12
C1D C 0.7109(4) 1.2110(5) 0.3687(6) 0.062(3) Uani 1 1 d . . .
C2D C 0.6875(5) 1.1696(5) 0.3946(5) 0.063(3) Uani 1 1 d . . .
H2DA H 0.6805 1.1180 0.3662 0.076 Uiso 1 1 calc R . .
C3D C 0.6728(5) 1.1974(7) 0.4607(8) 0.086(4) Uani 1 1 d . . .
H3DA H 0.6549 1.1649 0.4758 0.104 Uiso 1 1 calc R . .
C4D C 0.7628(5) 1.1342(6) 0.2890(5) 0.078(3) Uani 1 1 d . . .
H4DA H 0.7650 1.1108 0.3231 0.093 Uiso 1 1 calc R . .
H4DB H 0.8122 1.1556 0.3005 0.093 Uiso 1 1 calc R . .
C5D C 0.7289(4) 1.0767(5) 0.2046(5) 0.060(2) Uani 1 1 d . . .
H5DA H 0.7216 1.1013 0.1709 0.073 Uiso 1 1 calc R . .
H5DB H 0.7618 1.0422 0.1928 0.073 Uiso 1 1 calc R . .
C6D C 0.5961(5) 1.0565(5) 0.1731(4) 0.048(2) Uani 1 1 d . . .
C7D C 0.6486(5) 0.9680(5) 0.1831(5) 0.062(2) Uani 1 1 d . . .
H7DA H 0.6835 0.9385 0.1905 0.075 Uiso 1 1 calc R . .
C8D C 0.5781(5) 0.9505(5) 0.1648(5) 0.058(2) Uani 1 1 d . . .
H8DA H 0.5549 0.9060 0.1582 0.070 Uiso 1 1 calc R . .
C9D C 0.5748(5) 1.1225(5) 0.1708(4) 0.061(3) Uani 1 1 d . B .
H9DA H 0.6081 1.1636 0.1836 0.073 Uiso 1 1 calc R . .
C10D C 0.4811(7) 1.1889(5) 0.1501(7) 0.051(3) Uani 0.765(8) 1 d PDU B 5
H10F H 0.4403 1.1723 0.0997 0.061 Uiso 0.765(8) 1 calc PR B 5
C15D C 0.3932(5) 1.3047(5) 0.3202(5) 0.056(3) Uani 0.765(8) 1 d PDU B 5
C16D C 0.4524(5) 1.2730(4) 0.3398(5) 0.058(3) Uani 0.765(8) 1 d PDU B 5
C11D C 0.4794(6) 1.2348(6) 0.2819(6) 0.055(3) Uani 0.765(8) 1 d PDU B 5
H11F H 0.5201 1.2132 0.2944 0.066 Uiso 0.765(8) 1 calc PR B 5
C12D C 0.4498(6) 1.2279(6) 0.2097(6) 0.050(3) Uani 0.765(8) 1 d PDU B 5
C13D C 0.3916(5) 1.2613(5) 0.1928(6) 0.052(3) Uani 0.765(8) 1 d PDU B 5
H13F H 0.3708 1.2575 0.1425 0.062 Uiso 0.765(8) 1 calc PR B 5
C14D C 0.3635(5) 1.2992(6) 0.2454(6) 0.062(3) Uani 0.765(8) 1 d PDU B 5
H14F H 0.3239 1.3220 0.2320 0.074 Uiso 0.765(8) 1 calc PR B 5
C17D C 0.4834(6) 1.2790(6) 0.4140(6) 0.074(3) Uani 0.765(8) 1 d PDU B 5
H17F H 0.5241 1.2580 0.4284 0.089 Uiso 0.765(8) 1 calc PR B 5
C18D C 0.4528(7) 1.3165(7) 0.4649(7) 0.088(4) Uani 0.765(8) 1 d PDU B 5
H18F H 0.4740 1.3226 0.5162 0.105 Uiso 0.765(8) 1 calc PR B 5
C19D C 0.3934(7) 1.3457(7) 0.4460(7) 0.079(4) Uani 0.765(8) 1 d PDU B 5
H19F H 0.3721 1.3683 0.4827 0.094 Uiso 0.765(8) 1 calc PR B 5
C20D C 0.3642(7) 1.3426(7) 0.3747(7) 0.086(4) Uani 0.765(8) 1 d PDU B 5
H20F H 0.3248 1.3659 0.3624 0.103 Uiso 0.765(8) 1 calc PR B 5
C21D C 0.5354(11) 1.2420(7) 0.1499(12) 0.067(7) Uani 0.765(8) 1 d PDU B 5
H21P H 0.5536 1.2155 0.1094 0.101 Uiso 0.765(8) 1 calc PR B 5
H21Q H 0.5752 1.2641 0.1999 0.101 Uiso 0.765(8) 1 calc PR B 5
H21R H 0.5121 1.2805 0.1401 0.101 Uiso 0.765(8) 1 calc PR B 5
C10W C 0.4774(18) 1.1887(12) 0.1559(17) 0.050(8) Uani 0.235(8) 1 d PDU B 6
H10G H 0.4296 1.1720 0.1129 0.060 Uiso 0.235(8) 1 calc PR B 6
C15W C 0.4385(11) 1.2883(11) 0.3640(13) 0.061(6) Uani 0.235(8) 1 d PDU B 6
C16W C 0.3886(11) 1.2832(9) 0.2965(13) 0.062(7) Uani 0.235(8) 1 d PDU B 6
C11W C 0.4015(12) 1.2504(11) 0.2279(13) 0.044(6) Uani 0.235(8) 1 d PDU B 6
H11G H 0.3674 1.2471 0.1814 0.052 Uiso 0.235(8) 1 calc PR B 6
C12W C 0.4622(14) 1.2235(13) 0.2279(14) 0.044(6) Uani 0.235(8) 1 d PDU B 6
C13W C 0.5126(13) 1.2295(15) 0.2966(14) 0.054(7) Uani 0.235(8) 1 d PDU B 6
H13G H 0.5556 1.2113 0.2964 0.065 Uiso 0.235(8) 1 calc PR B 6
C14W C 0.5020(12) 1.2605(15) 0.3635(14) 0.056(6) Uani 0.235(8) 1 d PDU B 6
H14G H 0.5369 1.2635 0.4095 0.067 Uiso 0.235(8) 1 calc PR B 6
C17W C 0.3251(12) 1.3109(15) 0.2959(15) 0.073(7) Uani 0.235(8) 1 d PDU B 6
H17G H 0.2906 1.3076 0.2495 0.088 Uiso 0.235(8) 1 calc PR B 6
C18W C 0.3141(15) 1.3424(16) 0.3627(17) 0.079(8) Uani 0.235(8) 1 d PDU B 6
H18G H 0.2718 1.3619 0.3631 0.095 Uiso 0.235(8) 1 calc PR B 6
C19W C 0.3642(16) 1.3466(17) 0.4308(16) 0.082(8) Uani 0.235(8) 1 d PDU B 6
H19G H 0.3544 1.3675 0.4765 0.098 Uiso 0.235(8) 1 calc PR B 6
C20W C 0.4257(16) 1.3217(17) 0.4334(14) 0.077(7) Uani 0.235(8) 1 d PDU B 6
H20G H 0.4599 1.3264 0.4805 0.092 Uiso 0.235(8) 1 calc PR B 6
C21W C 0.519(3) 1.2426(15) 0.144(3) 0.030(10) Uani 0.235(8) 1 d PDU B 6
H21S H 0.5284 1.2168 0.0972 0.045 Uiso 0.235(8) 1 calc PR B 6
H21T H 0.5643 1.2657 0.1883 0.045 Uiso 0.235(8) 1 calc PR B 6
H21U H 0.4906 1.2801 0.1396 0.045 Uiso 0.235(8) 1 calc PR B 6
C1E C 0.6925(4) 1.0598(5) 0.8332(4) 0.053(2) Uani 1 1 d . . .
C2E C 0.6559(5) 1.1140(5) 0.8274(5) 0.059(2) Uani 1 1 d . . .
H2EA H 0.6818 1.1598 0.8403 0.071 Uiso 1 1 calc R . .
C3E C 0.5836(4) 1.1039(5) 0.8035(5) 0.056(2) Uani 1 1 d . . .
H3EA H 0.5584 1.1404 0.7956 0.068 Uiso 1 1 calc R . .
C4E C 0.8045(4) 1.0196(5) 0.8589(5) 0.057(2) Uani 1 1 d . . .
H4EA H 0.7828 0.9754 0.8091 0.068 Uiso 1 1 calc R . .
H4EB H 0.8022 1.0072 0.8998 0.068 Uiso 1 1 calc R . .
C5E C 0.8824(4) 1.0438(5) 0.8738(5) 0.065(3) Uani 1 1 d . A .
H5EA H 0.9044 1.0881 0.9235 0.078 Uiso 1 1 calc R . .
H5EB H 0.9098 1.0045 0.8759 0.078 Uiso 1 1 calc R . .
C6E C 0.8885(4) 1.1254(6) 0.8093(5) 0.057(2) Uani 1 1 d . A .
C7E C 0.8747(4) 1.0059(5) 0.7390(6) 0.060(2) Uani 1 1 d . A .
H7EA H 0.8693 0.9546 0.7224 0.072 Uiso 1 1 calc R . .
C8E C 0.8754(5) 1.0439(6) 0.6973(6) 0.070(3) Uani 1 1 d . A .
H8EA H 0.8697 1.0216 0.6447 0.085 Uiso 1 1 calc R . .
C9E C 0.8978(4) 1.1993(5) 0.8681(5) 0.052(2) Uani 1 1 d . A .
H9EA H 0.9002 1.2112 0.9186 0.063 Uiso 1 1 calc R . .
C10E C 0.9139(7) 1.3249(6) 0.8957(7) 0.068(4) Uani 0.765(10) 1 d PDU A 7
H10H H 0.9451 1.3517 0.8822 0.081 Uiso 0.765(10) 1 calc PR A 7
C15E C 0.7186(7) 1.4104(7) 0.8712(6) 0.088(4) Uani 0.765(10) 1 d PDU A 7
C16E C 0.7838(7) 1.4562(7) 0.8972(5) 0.087(4) Uani 0.765(10) 1 d PDU A 7
C11E C 0.8458(7) 1.4252(7) 0.9017(8) 0.078(4) Uani 0.765(10) 1 d PDU A 7
H11H H 0.8902 1.4553 0.9176 0.093 Uiso 0.765(10) 1 calc PR A 7
C12E C 0.8436(7) 1.3536(7) 0.8839(7) 0.062(3) Uani 0.765(10) 1 d PDU A 7
C13E C 0.7793(7) 1.3110(7) 0.8613(7) 0.068(3) Uani 0.765(10) 1 d PDU A 7
H13H H 0.7779 1.2608 0.8498 0.082 Uiso 0.765(10) 1 calc PR A 7
C14E C 0.7178(7) 1.3373(7) 0.8545(7) 0.082(4) Uani 0.765(10) 1 d PDU A 7
H14H H 0.6742 1.3059 0.8384 0.098 Uiso 0.765(10) 1 calc PR A 7
C17E C 0.7870(8) 1.5321(8) 0.9165(8) 0.115(5) Uani 0.765(10) 1 d PDU A 7
H17H H 0.8308 1.5637 0.9339 0.138 Uiso 0.765(10) 1 calc PR A 7
C18E C 0.7242(9) 1.5566(8) 0.9088(8) 0.126(6) Uani 0.765(10) 1 d PDU A 7
H18H H 0.7248 1.6072 0.9223 0.151 Uiso 0.765(10) 1 calc PR A 7
C19E C 0.6596(9) 1.5117(9) 0.8823(9) 0.138(6) Uani 0.765(10) 1 d PDU A 7
H19H H 0.6171 1.5318 0.8772 0.165 Uiso 0.765(10) 1 calc PR A 7
C20E C 0.6557(8) 1.4397(9) 0.8635(8) 0.112(5) Uani 0.765(10) 1 d PDU A 7
H20H H 0.6108 1.4093 0.8453 0.135 Uiso 0.765(10) 1 calc PR A 7
C21E C 0.9517(8) 1.3446(7) 0.9808(5) 0.065(5) Uani 0.765(10) 1 d PDU A 7
H21V H 0.9972 1.3269 0.9888 0.098 Uiso 0.765(10) 1 calc PR A 7
H21W H 0.9213 1.3217 0.9969 0.098 Uiso 0.765(10) 1 calc PR A 7
H21X H 0.9610 1.3978 1.0112 0.098 Uiso 0.765(10) 1 calc PR A 7
C10V C 0.9112(19) 1.3207(13) 0.9046(14) 0.053(7) Uani 0.235(10) 1 d PDU A 8
H10I H 0.9496 1.3503 0.9021 0.064 Uiso 0.235(10) 1 calc PR A 8
C15V C 0.7384(15) 1.4396(17) 0.8828(16) 0.092(7) Uani 0.235(10) 1 d PDU A 8
C16V C 0.7232(15) 1.3659(17) 0.8619(12) 0.070(7) Uani 0.235(10) 1 d PDU A 8
C11V C 0.7810(17) 1.3273(17) 0.8695(16) 0.070(7) Uani 0.235(10) 1 d PDU A 8
H11I H 0.7714 1.2766 0.8559 0.084 Uiso 0.235(10) 1 calc PR A 8
C12V C 0.8489(17) 1.3609(15) 0.8954(17) 0.067(6) Uani 0.235(10) 1 d PDU A 8
C13V C 0.8634(17) 1.4354(15) 0.916(2) 0.079(7) Uani 0.235(10) 1 d PDU A 8
H13I H 0.9115 1.4589 0.9339 0.095 Uiso 0.235(10) 1 calc PR A 8
C14V C 0.8108(17) 1.4745(16) 0.911(2) 0.088(7) Uani 0.235(10) 1 d PDU A 8
H14I H 0.8219 1.5254 0.9269 0.106 Uiso 0.235(10) 1 calc PR A 8
C17V C 0.6511(16) 1.3299(17) 0.8325(16) 0.076(7) Uani 0.235(10) 1 d PDU A 8
H17I H 0.6402 1.2788 0.8158 0.091 Uiso 0.235(10) 1 calc PR A 8
C18V C 0.5982(16) 1.370(2) 0.8285(17) 0.097(9) Uani 0.235(10) 1 d PDU A 8
H18I H 0.5502 1.3466 0.8115 0.116 Uiso 0.235(10) 1 calc PR A 8
C19V C 0.6137(18) 1.444(2) 0.8489(19) 0.116(9) Uani 0.235(10) 1 d PDU A 8
H19I H 0.5755 1.4700 0.8439 0.140 Uiso 0.235(10) 1 calc PR A 8
C20V C 0.681(2) 1.4791(18) 0.876(2) 0.107(7) Uani 0.235(10) 1 d PDU A 8
H20I H 0.6906 1.5299 0.8895 0.129 Uiso 0.235(10) 1 calc PR A 8
C21V C 0.942(2) 1.328(2) 0.9862(9) 0.047(11) Uani 0.235(10) 1 d PDU A 8
H21Y H 0.9824 1.3020 0.9916 0.070 Uiso 0.235(10) 1 calc PR A 8
H21Z H 0.9048 1.3060 0.9961 0.070 Uiso 0.235(10) 1 calc PR A 8
H22A H 0.9581 1.3795 1.0232 0.070 Uiso 0.235(10) 1 calc PR A 8
C1F C 0.5478(4) 1.0397(5) 0.7911(4) 0.047(2) Uani 1 1 d . . .
C2F C 0.5818(4) 0.9897(5) 0.8006(4) 0.053(2) Uani 1 1 d . . .
H2FA H 0.5554 0.9466 0.7935 0.063 Uiso 1 1 calc R . .
C3F C 0.6560(4) 0.9961(5) 0.8209(5) 0.056(2) Uani 1 1 d . . .
H3FA H 0.6798 0.9578 0.8259 0.067 Uiso 1 1 calc R . .
C4F C 0.4332(4) 1.0677(5) 0.7395(5) 0.056(2) Uani 1 1 d . . .
H4FA H 0.4518 1.0793 0.7060 0.067 Uiso 1 1 calc R . .
H4FB H 0.4341 1.1139 0.7829 0.067 Uiso 1 1 calc R . .
C5F C 0.3566(4) 1.0224(5) 0.6937(5) 0.063(3) Uani 1 1 d . . .
H5FA H 0.3406 1.0077 0.7270 0.076 Uiso 1 1 calc R . .
H5FB H 0.3236 1.0526 0.6772 0.076 Uiso 1 1 calc R . .
C6F C 0.3523(4) 0.8906(5) 0.6228(5) 0.057(2) Uani 1 1 d . . .
C7F C 0.3621(4) 0.9524(6) 0.5642(5) 0.063(3) Uani 1 1 d . . .
H7FA H 0.3672 0.9921 0.5525 0.075 Uiso 1 1 calc R . .
C8F C 0.3614(4) 0.8845(6) 0.5201(5) 0.059(2) Uani 1 1 d . . .
H8FA H 0.3648 0.8667 0.4710 0.071 Uiso 1 1 calc R . .
C9F C 0.3445(4) 0.8586(5) 0.6720(5) 0.052(2) Uani 1 1 d . . .
H9FA H 0.3408 0.8863 0.7202 0.062 Uiso 1 1 calc R . .
C10F C 0.3341(4) 0.7503(4) 0.6903(4) 0.048(2) Uani 1 1 d D . .
H10J H 0.3043 0.7012 0.6512 0.058 Uiso 1 1 calc R . .
C15F C 0.5309(5) 0.6973(4) 0.8065(4) 0.069(3) Uani 1 1 d D . .
C16F C 0.5348(4) 0.7596(4) 0.7961(3) 0.063(3) Uani 1 1 d D . .
C11F C 0.4682(4) 0.7789(4) 0.7586(4) 0.055(2) Uani 1 1 d D . .
H11J H 0.4696 0.8229 0.7534 0.066 Uiso 1 1 calc R . .
C12F C 0.4053(4) 0.7349(4) 0.7315(4) 0.053(2) Uani 1 1 d D . .
C13F C 0.4030(4) 0.6740(4) 0.7438(5) 0.061(2) Uani 1 1 d D . .
H13J H 0.3581 0.6437 0.7253 0.073 Uiso 1 1 calc R . .
C14F C 0.4630(5) 0.6559(6) 0.7816(5) 0.086(3) Uani 1 1 d D . .
H14J H 0.4592 0.6147 0.7914 0.104 Uiso 1 1 calc R . .
C17F C 0.6012(5) 0.8042(5) 0.8238(5) 0.073(3) Uani 1 1 d D . .
H17J H 0.6033 0.8487 0.8197 0.088 Uiso 1 1 calc R . .
C18F C 0.6621(5) 0.7843(6) 0.8562(5) 0.080(3) Uani 1 1 d D . .
H18J H 0.7070 0.8143 0.8735 0.097 Uiso 1 1 calc R . .
C19F C 0.6596(6) 0.7197(6) 0.8645(5) 0.087(3) Uani 1 1 d D . .
H19J H 0.7028 0.7054 0.8862 0.105 Uiso 1 1 calc R . .
C20F C 0.5961(6) 0.6777(6) 0.8419(5) 0.085(3) Uani 1 1 d D . .
H20J H 0.5948 0.6349 0.8494 0.102 Uiso 1 1 calc R . .
C21F C 0.2947(4) 0.7831(5) 0.7406(4) 0.060(2) Uani 1 1 d . . .
H22B H 0.2917 0.7537 0.7672 0.090 Uiso 1 1 calc R . .
H22C H 0.2463 0.7844 0.7096 0.090 Uiso 1 1 calc R . .
H22D H 0.3196 0.8329 0.7784 0.090 Uiso 1 1 calc R . .
C1G C 0.6582(6) 0.7004(5) 0.0487(5) 0.068(3) Uani 1 1 d . . .
C2G C 0.5986(6) 0.6496(5) 0.0212(6) 0.082(3) Uani 1 1 d . . .
H2GA H 0.6039 0.6038 0.0219 0.098 Uiso 1 1 calc R . .
C3G C 0.5311(6) 0.6626(6) -0.0074(6) 0.083(3) Uani 1 1 d . . .
H3GA H 0.4902 0.6270 -0.0244 0.100 Uiso 1 1 calc R . .
C4G C 0.7839(5) 0.7387(5) 0.1109(6) 0.075(3) Uani 1 1 d . . .
H4GA H 0.7793 0.7847 0.1506 0.089 Uiso 1 1 calc R . .
H4GB H 0.7912 0.7487 0.0705 0.089 Uiso 1 1 calc R . .
C5G C 0.8451(5) 0.7066(6) 0.1459(6) 0.081(3) Uani 1 1 d . . .
H5GA H 0.8489 0.6612 0.1048 0.097 Uiso 1 1 calc R . .
H5GB H 0.8905 0.7418 0.1687 0.097 Uiso 1 1 calc R . .
C6G C 0.8180(4) 0.6236(5) 0.1990(5) 0.047(2) Uani 1 1 d . . .
C7G C 0.8431(4) 0.7408(5) 0.2716(5) 0.054(2) Uani 1 1 d . . .
H7GA H 0.8570 0.7921 0.2917 0.065 Uiso 1 1 calc R . .
C8G C 0.8265(4) 0.7031(6) 0.3078(6) 0.063(3) Uani 1 1 d . . .
H8GA H 0.8264 0.7256 0.3583 0.076 Uiso 1 1 calc R . .
C9G C 0.8051(4) 0.5514(5) 0.1421(5) 0.052(2) Uani 1 1 d . . .
H9GA H 0.8091 0.5403 0.0942 0.062 Uiso 1 1 calc R . .
C10G C 0.7710(4) 0.4232(4) 0.1031(4) 0.044(2) Uani 1 1 d D . .
H10K H 0.7827 0.3949 0.1339 0.053 Uiso 1 1 calc R . .
C15G C 0.5536(4) 0.3317(4) -0.0533(4) 0.079(3) Uani 1 1 d D . .
C16G C 0.5783(4) 0.4054(5) -0.0266(4) 0.076(3) Uani 1 1 d D . .
C11G C 0.6492(4) 0.4367(5) 0.0275(4) 0.061(2) Uani 1 1 d D . .
H11K H 0.6659 0.4876 0.0475 0.074 Uiso 1 1 calc R . .
C12G C 0.6934(4) 0.3955(4) 0.0509(4) 0.051(2) Uani 1 1 d D . .
C13G C 0.6686(4) 0.3208(4) 0.0227(4) 0.060(2) Uani 1 1 d D . .
H13K H 0.6999 0.2919 0.0395 0.072 Uiso 1 1 calc R . .
C14G C 0.6015(5) 0.2892(5) -0.0276(5) 0.077(3) Uani 1 1 d D . .
H14K H 0.5858 0.2384 -0.0462 0.092 Uiso 1 1 calc R . .
C17G C 0.5302(5) 0.4484(6) -0.0506(6) 0.114(5) Uani 1 1 d D . .
H17K H 0.5448 0.4997 -0.0302 0.136 Uiso 1 1 calc R . .
C18G C 0.4632(6) 0.4151(7) -0.1030(6) 0.122(5) Uani 1 1 d D . .
H18K H 0.4321 0.4427 -0.1224 0.146 Uiso 1 1 calc R . .
C19G C 0.4394(6) 0.3417(8) -0.1287(7) 0.123(5) Uani 1 1 d D . .
H19K H 0.3911 0.3202 -0.1623 0.147 Uiso 1 1 calc R . .
C20G C 0.4825(6) 0.3018(6) -0.1072(6) 0.108(4) Uani 1 1 d D . .
H20K H 0.4658 0.2508 -0.1285 0.129 Uiso 1 1 calc R . .
C21G C 0.8166(5) 0.4043(6) 0.0545(5) 0.073(3) Uani 1 1 d . . .
H22E H 0.8673 0.4220 0.0881 0.110 Uiso 1 1 calc R . .
H22F H 0.8038 0.4277 0.0201 0.110 Uiso 1 1 calc R . .
H22G H 0.8081 0.3512 0.0240 0.110 Uiso 1 1 calc R . .
C1H C 0.5230(5) 0.7282(5) -0.0113(5) 0.058(2) Uani 1 1 d . . .
C2H C 0.5811(6) 0.7789(5) 0.0154(5) 0.070(3) Uani 1 1 d . . .
H2HA H 0.5747 0.8238 0.0127 0.084 Uiso 1 1 calc R . .
C3H C 0.6501(5) 0.7683(6) 0.0467(5) 0.073(3) Uani 1 1 d . . .
H3HA H 0.6904 0.8053 0.0661 0.088 Uiso 1 1 calc R . .
C4H C 0.3957(5) 0.7028(5) -0.0506(5) 0.062(2) Uani 1 1 d . . .
H4HA H 0.4031 0.6914 -0.0066 0.074 Uiso 1 1 calc R . .
H4HB H 0.3827 0.6563 -0.0982 0.074 Uiso 1 1 calc R . .
C5H C 0.3368(5) 0.7498(5) -0.0574(5) 0.068(3) Uani 1 1 d . B .
H5HA H 0.3311 0.7621 -0.1004 0.081 Uiso 1 1 calc R . .
H5HB H 0.2905 0.7222 -0.0678 0.081 Uiso 1 1 calc R . .
C6H C 0.3907(4) 0.8839(5) 0.0292(5) 0.055(2) Uani 1 1 d . B .
C7H C 0.3559(5) 0.8255(6) 0.0851(6) 0.077(3) Uani 1 1 d . B .
H7HA H 0.3378 0.7883 0.0944 0.092 Uiso 1 1 calc R . .
C8H C 0.3836(5) 0.8942(6) 0.1361(5) 0.067(3) Uani 1 1 d . B .
H8HA H 0.3881 0.9147 0.1883 0.080 Uiso 1 1 calc R . .
C9H C 0.4058(4) 0.9096(5) -0.0194(5) 0.055(2) Uani 1 1 d . B .
H9HA H 0.3956 0.8801 -0.0725 0.066 Uiso 1 1 calc R . .
C10H C 0.4539(4) 1.0125(4) -0.0281(4) 0.046(2) Uani 1 1 d D B .
H10L H 0.4403 1.0620 -0.0110 0.055 Uiso 1 1 calc R . .
C15H C 0.6783(5) 1.0610(5) 0.0168(4) 0.079(3) Uani 1 1 d D . .
C16H C 0.6525(4) 0.9950(5) 0.0117(3) 0.066(3) Uani 1 1 d D . .
C11H C 0.5764(5) 0.9747(5) -0.0033(4) 0.078(3) Uani 1 1 d D . .
H11L H 0.5578 0.9294 -0.0076 0.093 Uiso 1 1 calc R . .
C12H C 0.5334(4) 1.0256(5) -0.0106(4) 0.053(2) Uani 1 1 d D . .
C13H C 0.5632(4) 1.0912(5) -0.0071(4) 0.061(3) Uani 1 1 d D . .
H13L H 0.5319 1.1238 -0.0150 0.073 Uiso 1 1 calc R . .
C14H C 0.6338(6) 1.1109(6) 0.0068(5) 0.101(4) Uani 1 1 d D . .
H14L H 0.6516 1.1558 0.0096 0.121 Uiso 1 1 calc R . .
C17H C 0.6962(6) 0.9446(6) 0.0190(5) 0.106(4) Uani 1 1 d D . .
H17L H 0.6773 0.8982 0.0119 0.127 Uiso 1 1 calc R . .
C18H C 0.7664(6) 0.9645(7) 0.0365(6) 0.107(4) Uani 1 1 d D . .
H18L H 0.7977 0.9323 0.0450 0.128 Uiso 1 1 calc R . .
C19H C 0.7952(6) 1.0306(7) 0.0426(5) 0.103(4) Uani 1 1 d D . .
H19L H 0.8450 1.0410 0.0535 0.123 Uiso 1 1 calc R . .
C20H C 0.7549(6) 1.0794(7) 0.0335(5) 0.116(5) Uani 1 1 d D . .
H20L H 0.7748 1.1241 0.0376 0.139 Uiso 1 1 calc R . .
C21H C 0.4131(4) 0.9723(5) -0.1153(4) 0.060(2) Uani 1 1 d . . .
H22H H 0.4280 0.9989 -0.1398 0.089 Uiso 1 1 calc R . .
H22I H 0.3615 0.9696 -0.1268 0.089 Uiso 1 1 calc R . .
H22J H 0.4236 0.9228 -0.1351 0.089 Uiso 1 1 calc R . .
C1I C 0.2595(5) 0.9491(6) 0.2813(5) 0.065(3) Uani 1 1 d . . .
C2I C 0.2490(5) 0.8877(6) 0.2137(5) 0.077(3) Uani 1 1 d . . .
H2IA H 0.2502 0.8939 0.1709 0.092 Uiso 1 1 calc R . .
C3I C 0.2366(5) 0.8164(5) 0.2059(5) 0.064(3) Uani 1 1 d . . .
H3IA H 0.2327 0.7745 0.1604 0.077 Uiso 1 1 calc R . .
C4I C 0.3061(5) 1.0789(6) 0.3567(5) 0.084(3) Uani 1 1 d . . .
H4IA H 0.3415 1.0659 0.3939 0.101 Uiso 1 1 calc R . .
H4IB H 0.2685 1.0975 0.3767 0.101 Uiso 1 1 calc R . .
C5I C 0.3413(6) 1.1348(6) 0.3440(6) 0.081(3) Uani 1 1 d . B .
H5IA H 0.3046 1.1485 0.3085 0.098 Uiso 1 1 calc R . .
H5IB H 0.3639 1.1792 0.3936 0.098 Uiso 1 1 calc R . .
C6I C 0.3922(5) 1.0867(5) 0.2399(5) 0.051(2) Uani 1 1 d . B .
C7I C 0.4608(6) 1.0973(6) 0.3516(6) 0.073(3) Uani 1 1 d . B .
H7IA H 0.4788 1.1081 0.4044 0.088 Uiso 1 1 calc R . .
C8I C 0.4942(5) 1.0687(6) 0.3036(6) 0.071(3) Uani 1 1 d . B .
H8IA H 0.5395 1.0543 0.3162 0.085 Uiso 1 1 calc R . .
C9I C 0.3385(5) 1.0846(5) 0.1734(6) 0.062(2) Uani 1 1 d . B .
H9IA H 0.2942 1.0999 0.1731 0.074 Uiso 1 1 calc R . .
C10I C 0.3013(4) 1.0545(5) 0.0393(5) 0.053(2) Uani 1 1 d D B .
H10M H 0.3289 1.0667 0.0122 0.063 Uiso 1 1 calc R . .
C15I C 0.1759(4) 0.8394(5) -0.1184(6) 0.092(4) Uani 1 1 d D . .
C16I C 0.1944(4) 0.8632(5) -0.0396(6) 0.088(3) Uani 1 1 d D . .
C11I C 0.2358(5) 0.9354(5) 0.0132(6) 0.089(3) Uani 1 1 d D . .
H11M H 0.2471 0.9530 0.0668 0.107 Uiso 1 1 calc R . .
C12I C 0.2585(4) 0.9781(5) -0.0137(5) 0.060(2) Uani 1 1 d D . .
C13I C 0.2383(4) 0.9523(5) -0.0925(5) 0.070(3) Uani 1 1 d D . .
H13M H 0.2543 0.9830 -0.1106 0.083 Uiso 1 1 calc R . .
C14I C 0.1973(6) 0.8862(7) -0.1453(6) 0.109(4) Uani 1 1 d D . .
H14M H 0.1834 0.8718 -0.1987 0.130 Uiso 1 1 calc R . .
C17I C 0.1711(6) 0.8147(7) -0.0157(7) 0.120(5) Uani 1 1 d D . .
H17M H 0.1823 0.8287 0.0373 0.144 Uiso 1 1 calc R . .
C18I C 0.1333(7) 0.7489(8) -0.0687(9) 0.166(7) Uani 1 1 d D . .
H18M H 0.1185 0.7167 -0.0515 0.200 Uiso 1 1 calc R . .
C19I C 0.1138(7) 0.7239(7) -0.1476(9) 0.140(6) Uani 1 1 d DU . .
H19M H 0.0869 0.6761 -0.1825 0.168 Uiso 1 1 calc R . .
C20I C 0.1337(6) 0.7685(7) -0.1736(7) 0.131(5) Uani 1 1 d DU . .
H20M H 0.1200 0.7535 -0.2272 0.157 Uiso 1 1 calc R . .
C21I C 0.2500(5) 1.1089(5) 0.0511(6) 0.082(3) Uani 1 1 d . . .
H22K H 0.2777 1.1586 0.0851 0.124 Uiso 1 1 calc R . .
H22L H 0.2195 1.0966 0.0744 0.124 Uiso 1 1 calc R . .
H22M H 0.2200 1.1063 0.0014 0.124 Uiso 1 1 calc R . .
C1J C 0.2304(5) 0.8106(6) 0.2675(5) 0.062(3) Uani 1 1 d . . .
C2J C 0.2426(5) 0.8718(6) 0.3364(6) 0.079(3) Uani 1 1 d . . .
H2JA H 0.2413 0.8656 0.3792 0.095 Uiso 1 1 calc R . .
C3J C 0.2564(5) 0.9409(6) 0.3438(5) 0.070(3) Uani 1 1 d . . .
H3JA H 0.2637 0.9825 0.3909 0.084 Uiso 1 1 calc R . .
C4J C 0.2309(6) 0.6830(6) 0.2116(6) 0.085(3) Uani 1 1 d . . .
H4JA H 0.2741 0.6946 0.2029 0.102 Uiso 1 1 calc R . .
H4JB H 0.1890 0.6654 0.1627 0.102 Uiso 1 1 calc R . .
C5J C 0.2396(5) 0.6257(6) 0.2410(5) 0.075(3) Uani 1 1 d . . .
H5JA H 0.1950 0.6130 0.2470 0.090 Uiso 1 1 calc R . .
H5JB H 0.2479 0.5808 0.2031 0.090 Uiso 1 1 calc R . .
C6J C 0.2916(5) 0.6820(5) 0.3841(5) 0.054(2) Uani 1 1 d . . .
C7J C 0.3718(6) 0.6629(5) 0.3302(6) 0.072(3) Uani 1 1 d . . .
H7JA H 0.3933 0.6488 0.2931 0.086 Uiso 1 1 calc R . .
C8J C 0.4060(5) 0.6972(6) 0.4073(5) 0.072(3) Uani 1 1 d . . .
H8JA H 0.4564 0.7116 0.4337 0.086 Uiso 1 1 calc R . .
C9J C 0.2308(5) 0.6871(5) 0.4056(5) 0.057(2) Uani 1 1 d . C .
H9JA H 0.1829 0.6715 0.3693 0.069 Uiso 1 1 calc R . .
C10J C 0.1881(8) 0.7305(8) 0.5101(12) 0.056(6) Uani 0.568(9) 1 d PDU C 1
H10N H 0.2054 0.7216 0.5567 0.067 Uiso 0.568(9) 1 calc PR C 1
C15J C 0.1710(6) 0.9587(8) 0.6069(9) 0.091(6) Uani 0.568(9) 1 d PDU C 1
C16J C 0.1833(5) 0.9271(8) 0.5394(9) 0.080(5) Uani 0.568(9) 1 d PDU C 1
C11J C 0.1879(8) 0.8515(9) 0.5081(10) 0.071(5) Uani 0.568(9) 1 d PDU C 1
H11N H 0.1954 0.8299 0.4611 0.085 Uiso 0.568(9) 1 calc PR C 1
C12J C 0.1820(9) 0.8096(8) 0.5422(11) 0.055(4) Uani 0.568(9) 1 d PDU C 1
C13J C 0.1682(8) 0.8420(9) 0.6093(10) 0.064(4) Uani 0.568(9) 1 d PDU C 1
H13N H 0.1615 0.8127 0.6332 0.076 Uiso 0.568(9) 1 calc PR C 1
C14J C 0.1640(8) 0.9125(9) 0.6413(9) 0.077(5) Uani 0.568(9) 1 d PDU C 1
H14N H 0.1562 0.9326 0.6881 0.092 Uiso 0.568(9) 1 calc PR C 1
C17J C 0.1890(8) 0.9732(9) 0.5042(9) 0.096(5) Uani 0.568(9) 1 d PDU C 1
H17N H 0.1962 0.9534 0.4570 0.115 Uiso 0.568(9) 1 calc PR C 1
C18J C 0.1843(8) 1.0440(9) 0.5368(10) 0.092(5) Uani 0.568(9) 1 d PDU C 1
H18N H 0.1863 1.0725 0.5108 0.110 Uiso 0.568(9) 1 calc PR C 1
C19J C 0.1767(9) 1.0771(9) 0.6072(11) 0.102(6) Uani 0.568(9) 1 d PDU C 1
H19N H 0.1776 1.1283 0.6314 0.122 Uiso 0.568(9) 1 calc PR C 1
C20J C 0.1680(9) 1.0347(9) 0.6398(10) 0.101(6) Uani 0.568(9) 1 d PDU C 1
H20N H 0.1596 1.0558 0.6863 0.121 Uiso 0.568(9) 1 calc PR C 1
C21J C 0.1192(7) 0.6789(11) 0.4619(17) 0.053(7) Uani 0.568(9) 1 d PDU C 1
H22N H 0.1281 0.6286 0.4433 0.079 Uiso 0.568(9) 1 calc PR C 1
H22O H 0.0943 0.6886 0.4180 0.079 Uiso 0.568(9) 1 calc PR C 1
H22P H 0.0894 0.6852 0.4925 0.079 Uiso 0.568(9) 1 calc PR C 1
C10Q C 0.1861(10) 0.7301(10) 0.5084(15) 0.059(7) Uani 0.432(9) 1 d PDU C 2
H10O H 0.1963 0.7196 0.5537 0.071 Uiso 0.432(9) 1 calc PR C 2
C15Q C 0.1745(7) 0.9575(10) 0.5755(9) 0.076(6) Uani 0.432(9) 1 d PDU C 2
C16Q C 0.1805(6) 0.9287(9) 0.6272(10) 0.074(6) Uani 0.432(9) 1 d PDU C 2
C11Q C 0.1831(10) 0.8538(10) 0.6035(13) 0.068(6) Uani 0.432(9) 1 d PDU C 2
H11O H 0.1851 0.8335 0.6379 0.082 Uiso 0.432(9) 1 calc PR C 2
C12Q C 0.1827(11) 0.8105(10) 0.5333(13) 0.055(5) Uani 0.432(9) 1 d PDU C 2
C13Q C 0.1744(10) 0.8392(11) 0.4814(11) 0.056(5) Uani 0.432(9) 1 d PDU C 2
H13O H 0.1701 0.8076 0.4305 0.067 Uiso 0.432(9) 1 calc PR C 2
C14Q C 0.1722(10) 0.9106(11) 0.5009(10) 0.070(5) Uani 0.432(9) 1 d PDU C 2
H14O H 0.1691 0.9293 0.4650 0.084 Uiso 0.432(9) 1 calc PR C 2
C17Q C 0.1812(8) 0.9739(11) 0.7027(10) 0.077(6) Uani 0.432(9) 1 d PDU C 2
H17O H 0.1822 0.9531 0.7365 0.093 Uiso 0.432(9) 1 calc PR C 2
C18Q C 0.1804(9) 1.0448(11) 0.7249(12) 0.114(8) Uani 0.432(9) 1 d PDU C 2
H18O H 0.1828 1.0754 0.7753 0.136 Uiso 0.432(9) 1 calc PR C 2
C19Q C 0.1760(10) 1.0741(11) 0.6732(13) 0.115(8) Uani 0.432(9) 1 d PDU C 2
H19O H 0.1752 1.1249 0.6897 0.138 Uiso 0.432(9) 1 calc PR C 2
C20Q C 0.1730(11) 1.0334(11) 0.6015(13) 0.082(6) Uani 0.432(9) 1 d PDU C 2
H20O H 0.1698 1.0554 0.5682 0.099 Uiso 0.432(9) 1 calc PR C 2
C21Q C 0.1146(8) 0.6830(15) 0.446(2) 0.057(9) Uani 0.432(9) 1 d PDU C 2
H22Q H 0.1168 0.6313 0.4319 0.086 Uiso 0.432(9) 1 calc PR C 2
H22R H 0.1052 0.6917 0.4006 0.086 Uiso 0.432(9) 1 calc PR C 2
H22S H 0.0761 0.6960 0.4654 0.086 Uiso 0.432(9) 1 calc PR C 2
C1K C 0.5519(5) 0.5431(6) 0.4540(7) 0.080(3) Uani 1 1 d . . .
C2K C 0.5515(5) 0.5774(5) 0.4075(8) 0.086(3) Uani 1 1 d . . .
H2KA H 0.5594 0.6293 0.4298 0.104 Uiso 1 1 calc R . .
C3K C 0.5402(5) 0.5395(6) 0.3318(7) 0.088(3) Uani 1 1 d . . .
H3KA H 0.5383 0.5638 0.3008 0.106 Uiso 1 1 calc R . .
C4K C 0.6208(6) 0.6295(7) 0.5812(7) 0.115(4) Uani 1 1 d . . .
H4KA H 0.6361 0.6568 0.5570 0.138 Uiso 1 1 calc R . .
H4KB H 0.6590 0.6027 0.5958 0.138 Uiso 1 1 calc R . .
C5K C 0.6079(5) 0.6812(6) 0.6509(5) 0.074(3) Uani 1 1 d . C .
H5KA H 0.5889 0.6530 0.6720 0.089 Uiso 1 1 calc R . .
H5KB H 0.6537 0.7131 0.6908 0.089 Uiso 1 1 calc R . .
C6K C 0.4840(5) 0.7080(5) 0.5970(5) 0.055(2) Uani 1 1 d . C .
C7K C 0.5747(5) 0.7950(7) 0.6458(5) 0.078(3) Uani 1 1 d . C .
H7KA H 0.6223 0.8219 0.6695 0.094 Uiso 1 1 calc R . .
C8K C 0.5149(5) 0.8222(5) 0.6215(5) 0.067(3) Uani 1 1 d . C .
H8KA H 0.5129 0.8699 0.6249 0.080 Uiso 1 1 calc R . .
C9K C 0.4402(5) 0.6461(5) 0.5747(4) 0.058(2) Uani 1 1 d . C .
H9KA H 0.4569 0.6044 0.5792 0.070 Uiso 1 1 calc R . .
C10K C 0.3112(8) 0.5846(6) 0.5139(6) 0.056(4) Uani 0.684(8) 1 d PDU C 9
H10P H 0.2712 0.6052 0.5293 0.067 Uiso 0.684(8) 1 calc PR C 9
C15K C 0.2157(6) 0.4588(5) 0.2676(6) 0.069(4) Uani 0.684(8) 1 d PDU C 9
C16K C 0.2884(5) 0.4860(5) 0.3024(6) 0.063(3) Uani 0.684(8) 1 d PDU C 9
C11K C 0.3209(6) 0.5289(7) 0.3837(6) 0.065(4) Uani 0.684(8) 1 d PDU C 9
H11P H 0.3708 0.5482 0.4075 0.078 Uiso 0.684(8) 1 calc PR C 9
C12K C 0.2799(6) 0.5417(6) 0.4264(6) 0.050(3) Uani 0.684(8) 1 d PDU C 9
C13K C 0.2069(6) 0.5145(7) 0.3901(6) 0.082(4) Uani 0.684(8) 1 d PDU C 9
H13P H 0.1788 0.5259 0.4209 0.098 Uiso 0.684(8) 1 calc PR C 9
C14K C 0.1729(6) 0.4724(7) 0.3128(6) 0.085(4) Uani 0.684(8) 1 d PDU C 9
H14P H 0.1231 0.4531 0.2903 0.101 Uiso 0.684(8) 1 calc PR C 9
C17K C 0.3280(6) 0.4710(7) 0.2542(7) 0.071(4) Uani 0.684(8) 1 d PDU C 9
H17P H 0.3781 0.4891 0.2763 0.086 Uiso 0.684(8) 1 calc PR C 9
C18K C 0.2959(7) 0.4317(9) 0.1781(7) 0.088(5) Uani 0.684(8) 1 d PDU C 9
H18P H 0.3234 0.4239 0.1470 0.106 Uiso 0.684(8) 1 calc PR C 9
C19K C 0.2235(8) 0.4021(9) 0.1434(8) 0.097(5) Uani 0.684(8) 1 d PDU C 9
H19P H 0.2026 0.3721 0.0894 0.116 Uiso 0.684(8) 1 calc PR C 9
C20K C 0.1827(8) 0.4157(9) 0.1860(7) 0.108(5) Uani 0.684(8) 1 d PDU C 9
H20P H 0.1326 0.3970 0.1623 0.130 Uiso 0.684(8) 1 calc PR C 9
C21K C 0.3321(13) 0.5311(8) 0.5484(9) 0.066(7) Uani 0.684(8) 1 d PDU C 9
H22T H 0.3527 0.5582 0.6046 0.099 Uiso 0.684(8) 1 calc PR C 9
H22U H 0.3674 0.5052 0.5300 0.099 Uiso 0.684(8) 1 calc PR C 9
H22V H 0.2895 0.4957 0.5327 0.099 Uiso 0.684(8) 1 calc PR C 9
C10P C 0.3224(15) 0.5758(10) 0.5094(10) 0.053(7) Uani 0.316(8) 1 d PDU C 10
H10Q H 0.2757 0.5847 0.5155 0.064 Uiso 0.316(8) 1 calc PR C 10
C15P C 0.2834(9) 0.4645(10) 0.2677(10) 0.064(6) Uani 0.316(8) 1 d PDU C 10
C16P C 0.2268(10) 0.4693(9) 0.2923(10) 0.058(5) Uani 0.316(8) 1 d PDU C 10
C11P C 0.2407(10) 0.5068(11) 0.3720(10) 0.067(6) Uani 0.316(8) 1 d PDU C 10
H11Q H 0.2020 0.5102 0.3891 0.080 Uiso 0.316(8) 1 calc PR C 10
C12P C 0.3076(10) 0.5376(12) 0.4238(11) 0.057(6) Uani 0.316(8) 1 d PDU C 10
C13P C 0.3648(10) 0.5321(12) 0.3989(11) 0.059(6) Uani 0.316(8) 1 d PDU C 10
H13Q H 0.4121 0.5538 0.4356 0.070 Uiso 0.316(8) 1 calc PR C 10
C14P C 0.3537(10) 0.4962(12) 0.3232(11) 0.064(6) Uani 0.316(8) 1 d PDU C 10
H14Q H 0.3933 0.4923 0.3074 0.077 Uiso 0.316(8) 1 calc PR C 10
C17P C 0.1558(10) 0.4385(14) 0.2392(13) 0.095(7) Uani 0.316(8) 1 d PDU C 10
H17Q H 0.1173 0.4426 0.2567 0.114 Uiso 0.316(8) 1 calc PR C 10
C18P C 0.1429(13) 0.4029(16) 0.1627(13) 0.096(8) Uani 0.316(8) 1 d PDU C 10
H18Q H 0.0953 0.3825 0.1263 0.115 Uiso 0.316(8) 1 calc PR C 10
C19P C 0.2003(14) 0.3969(16) 0.1386(13) 0.093(8) Uani 0.316(8) 1 d PDU C 10
H19Q H 0.1911 0.3700 0.0853 0.111 Uiso 0.316(8) 1 calc PR C 10
C20P C 0.2684(13) 0.4277(15) 0.1877(12) 0.082(7) Uani 0.316(8) 1 d PDU C 10
H20Q H 0.3059 0.4248 0.1689 0.098 Uiso 0.316(8) 1 calc PR C 10
C21P C 0.352(3) 0.5256(12) 0.5460(17) 0.057(12) Uani 0.316(8) 1 d PDU C 10
H22W H 0.3601 0.5499 0.6008 0.085 Uiso 0.316(8) 1 calc PR C 10
H22X H 0.3972 0.5149 0.5397 0.085 Uiso 0.316(8) 1 calc PR C 10
H22Y H 0.3173 0.4798 0.5208 0.085 Uiso 0.316(8) 1 calc PR C 10
C1L C 0.5315(4) 0.4638(6) 0.3015(6) 0.068(3) Uani 1 1 d . . .
C2L C 0.5369(5) 0.4298(5) 0.3468(6) 0.069(3) Uani 1 1 d . . .
H2LA H 0.5333 0.3782 0.3261 0.083 Uiso 1 1 calc R . .
C3L C 0.5475(6) 0.4703(6) 0.4217(6) 0.087(3) Uani 1 1 d . . .
H3LA H 0.5520 0.4459 0.4530 0.105 Uiso 1 1 calc R . .
C4L C 0.4732(5) 0.4311(6) 0.1651(6) 0.081(3) Uani 1 1 d . . .
H4LA H 0.4607 0.4801 0.1867 0.097 Uiso 1 1 calc R . .
H4LB H 0.4287 0.3939 0.1383 0.097 Uiso 1 1 calc R . .
C5L C 0.5070(5) 0.4264(6) 0.1117(5) 0.075(3) Uani 1 1 d . . .
H5LA H 0.4722 0.4301 0.0669 0.090 Uiso 1 1 calc R . .
H5LB H 0.5222 0.3784 0.0930 0.090 Uiso 1 1 calc R . .
C6L C 0.6389(5) 0.4850(5) 0.1911(5) 0.053(2) Uani 1 1 d . . .
C7L C 0.5761(5) 0.5543(6) 0.1513(5) 0.069(3) Uani 1 1 d . . .
H7LA H 0.5376 0.5733 0.1280 0.082 Uiso 1 1 calc R . .
C8L C 0.6440(5) 0.5891(5) 0.1906(5) 0.062(2) Uani 1 1 d . . .
H8LA H 0.6613 0.6365 0.1987 0.074 Uiso 1 1 calc R . .
C9L C 0.6674(5) 0.4284(5) 0.2075(5) 0.056(2) Uani 1 1 d . . .
H9LA H 0.6381 0.3843 0.1942 0.067 Uiso 1 1 calc R . .
C10L C 0.7729(4) 0.3870(4) 0.2650(5) 0.053(2) Uani 1 1 d D . .
H10R H 0.8167 0.3855 0.2522 0.063 Uiso 1 1 calc R . .
C15L C 0.8632(5) 0.4576(4) 0.5070(5) 0.062(2) Uani 1 1 d D . .
C16L C 0.7982(5) 0.4765(4) 0.4757(5) 0.076(3) Uani 1 1 d D . .
C11L C 0.7651(5) 0.4512(4) 0.3923(5) 0.067(3) Uani 1 1 d D . .
H11R H 0.7199 0.4619 0.3699 0.080 Uiso 1 1 calc R . .
C12L C 0.8000(4) 0.4128(5) 0.3487(5) 0.062(3) Uani 1 1 d D . .
C13L C 0.8652(5) 0.3945(5) 0.3825(5) 0.080(3) Uani 1 1 d D . .
H13R H 0.8888 0.3661 0.3505 0.096 Uiso 1 1 calc R . .
C14L C 0.8953(5) 0.4158(5) 0.4588(6) 0.083(3) Uani 1 1 d D . .
H14R H 0.9391 0.4017 0.4794 0.099 Uiso 1 1 calc R . .
C17L C 0.7628(5) 0.5160(5) 0.5212(6) 0.087(3) Uani 1 1 d D . .
H17R H 0.7178 0.5274 0.4995 0.104 Uiso 1 1 calc R . .
C18L C 0.7945(7) 0.5388(6) 0.5992(6) 0.102(4) Uani 1 1 d D . .
H18R H 0.7696 0.5645 0.6310 0.123 Uiso 1 1 calc R . .
C19L C 0.8607(6) 0.5257(5) 0.6326(6) 0.083(3) Uani 1 1 d D . .
H19R H 0.8825 0.5467 0.6871 0.100 Uiso 1 1 calc R . .
C20L C 0.8953(6) 0.4836(6) 0.5899(6) 0.105(4) Uani 1 1 d D . .
H20R H 0.9392 0.4712 0.6131 0.126 Uiso 1 1 calc R . .
C21L C 0.7332(5) 0.3110(5) 0.2212(5) 0.070(3) Uani 1 1 d . . .
H22Z H 0.7167 0.2970 0.1660 0.106 Uiso 1 1 calc R . .
H23A H 0.6919 0.3073 0.2352 0.106 Uiso 1 1 calc R . .
H23B H 0.7648 0.2783 0.2333 0.106 Uiso 1 1 calc R . .
Fe1 Fe 0.88712(6) 1.20743(7) 0.73312(7) 0.0514(3) Uani 1 1 d . A .
Fe2 Fe 0.78269(6) 0.54005(6) 0.26128(6) 0.0445(3) Uani 1 1 d . . .
Fe3 Fe 0.44923(6) 1.02804(7) 0.12831(7) 0.0507(3) Uani 1 1 d . B .
Fe4 Fe 0.35362(6) 0.74377(7) 0.54318(7) 0.0528(3) Uani 1 1 d . C .
N1A N 0.8755(3) 1.1576(4) 0.6255(4) 0.0460(17) Uani 1 1 d . . .
N2A N 0.9261(4) 1.1204(4) 0.5387(4) 0.0489(17) Uani 1 1 d . . .
N3A N 0.9902(3) 1.2162(4) 0.7493(3) 0.0499(17) Uani 1 1 d D . .
N1B N 0.7881(3) 0.5907(4) 0.3674(4) 0.0453(17) Uani 1 1 d . . .
N2B N 0.8528(4) 0.6322(4) 0.4917(4) 0.0503(18) Uani 1 1 d . . .
N3B N 0.8831(3) 0.5349(3) 0.3156(3) 0.0397(15) Uani 1 1 d . . .
N1C N 0.7855(4) 1.1960(4) 0.7051(4) 0.0519(18) Uani 1 1 d . . .
N2C N 0.6847(4) 1.2384(5) 0.6750(4) 0.065(2) Uani 1 1 d . . .
N3C N 0.8726(4) 1.3029(3) 0.7283(3) 0.0491(17) Uani 1 1 d D . .
N1D N 0.5453(3) 1.0046(4) 0.1573(3) 0.0438(16) Uani 1 1 d . . .
N2D N 0.6602(4) 1.0363(4) 0.1888(4) 0.0576(19) Uani 1 1 d . . .
N3D N 0.5057(4) 1.1215(4) 0.1498(4) 0.0519(18) Uani 1 1 d D . .
N1E N 0.8854(3) 1.1184(4) 0.7415(4) 0.0539(18) Uani 1 1 d . . .
N2E N 0.8836(3) 1.0597(4) 0.8099(4) 0.0547(18) Uani 1 1 d . . .
N3E N 0.9023(3) 1.2461(4) 0.8432(3) 0.0537(19) Uani 1 1 d D . .
N1F N 0.3553(3) 0.8442(4) 0.5558(4) 0.0515(18) Uani 1 1 d . . .
N2F N 0.3547(3) 0.9583(4) 0.6274(4) 0.0502(17) Uani 1 1 d . . .
N3F N 0.3432(3) 0.7899(4) 0.6437(4) 0.0466(17) Uani 1 1 d . . .
N1G N 0.8105(3) 0.6308(4) 0.2628(4) 0.0444(16) Uani 1 1 d . . .
N2G N 0.8357(3) 0.6905(4) 0.2038(4) 0.0540(18) Uani 1 1 d . . .
N3G N 0.7875(3) 0.5010(4) 0.1584(3) 0.0400(16) Uani 1 1 d . . .
N1H N 0.4046(4) 0.9308(4) 0.1028(4) 0.0564(19) Uani 1 1 d . . .
N2H N 0.3582(3) 0.8173(4) 0.0154(4) 0.0570(18) Uani 1 1 d . . .
N3H N 0.4357(3) 0.9794(4) 0.0178(3) 0.0426(16) Uani 1 1 d . . .
N1I N 0.4529(4) 1.0632(4) 0.2326(4) 0.0468(17) Uani 1 1 d . . .
N2I N 0.3956(5) 1.1089(4) 0.3121(5) 0.071(2) Uani 1 1 d . . .
N3I N 0.3552(4) 1.0599(4) 0.1132(4) 0.0547(19) Uani 1 1 d . . .
N1J N 0.3564(4) 0.7081(4) 0.4419(4) 0.0526(18) Uani 1 1 d . . .
N2J N 0.3003(4) 0.6525(4) 0.3159(4) 0.065(2) Uani 1 1 d . . .
N3J N 0.2472(3) 0.7156(4) 0.4804(4) 0.0554(19) Uani 1 1 d D . .
N1K N 0.4569(4) 0.7646(4) 0.5904(4) 0.0588(19) Uani 1 1 d . . .
N2K N 0.5575(4) 0.7259(5) 0.6318(4) 0.065(2) Uani 1 1 d . . .
N3K N 0.3696(4) 0.6484(3) 0.5449(4) 0.061(2) Uani 1 1 d D . .
N1L N 0.6853(3) 0.5460(4) 0.2177(4) 0.0490(17) Uani 1 1 d . . .
N2L N 0.5707(4) 0.4864(5) 0.1499(4) 0.068(2) Uani 1 1 d . . .
N3L N 0.7370(3) 0.4413(3) 0.2424(3) 0.0414(16) Uani 1 1 d . . .
O1A O 1.0010(3) 1.0146(3) 0.5562(3) 0.0620(16) Uani 1 1 d . . .
O1B O 0.9691(3) 0.7401(3) 0.5434(3) 0.0586(15) Uani 1 1 d . . .
O1C O 0.6738(4) 1.3053(5) 0.5736(4) 0.102(3) Uani 1 1 d . . .
O1D O 0.7222(3) 1.1884(3) 0.3021(3) 0.0637(16) Uani 1 1 d . . .
O1E O 0.7666(3) 1.0758(3) 0.8577(3) 0.0599(16) Uani 1 1 d . . .
O1F O 0.4734(3) 1.0232(3) 0.7664(3) 0.0572(15) Uani 1 1 d . . .
O1G O 0.7228(4) 0.6839(4) 0.0793(4) 0.081(2) Uani 1 1 d . . .
O1H O 0.4586(3) 0.7470(3) -0.0386(3) 0.0677(17) Uani 1 1 d . . .
O1I O 0.2745(4) 1.0148(4) 0.2811(4) 0.094(2) Uani 1 1 d . . .
O1J O 0.2210(3) 0.7438(4) 0.2680(4) 0.080(2) Uani 1 1 d . . .
O1K O 0.5600(4) 0.5829(4) 0.5325(4) 0.097(2) Uani 1 1 d . . .
O1L O 0.5220(4) 0.4186(4) 0.2243(4) 0.0820(19) Uani 1 1 d . . .
S1A S 0.80313(14) 0.79739(15) 0.71376(15) 0.0736(7) Uani 1 1 d D . .
O2A O 0.7519(3) 0.8350(4) 0.7422(4) 0.095(2) Uani 1 1 d D . .
O3A O 0.7745(4) 0.7259(3) 0.6523(4) 0.104(2) Uani 1 1 d D . .
O4A O 0.8528(4) 0.8417(4) 0.7062(5) 0.131(3) Uani 1 1 d D . .
C22A C 0.8571(6) 0.7794(7) 0.7912(6) 0.163(7) Uani 1 1 d D . .
F1A F 0.9087(5) 0.7450(7) 0.7756(6) 0.225(6) Uani 1 1 d D . .
F2A F 0.8871(5) 0.8408(6) 0.8535(5) 0.225(6) Uani 1 1 d D . .
F3A F 0.8206(6) 0.7391(7) 0.8075(6) 0.219(6) Uani 1 1 d D . .
S1B S 0.44281(16) 0.14989(18) 0.57442(17) 0.0893(9) Uani 1 1 d DU . .
O2B O 0.4948(4) 0.1511(5) 0.6425(4) 0.130(3) Uani 1 1 d DU . .
O3B O 0.4703(4) 0.1800(4) 0.5366(4) 0.107(3) Uani 1 1 d DU . .
O4B O 0.3887(5) 0.0857(5) 0.5267(4) 0.153(4) Uani 1 1 d DU . .
C22B C 0.3914(7) 0.2142(7) 0.6158(7) 0.224(7) Uani 1 1 d DU . .
F1B F 0.3416(7) 0.2227(8) 0.5612(7) 0.282(6) Uani 1 1 d DU . .
F2B F 0.3626(6) 0.1896(7) 0.6527(7) 0.244(5) Uani 1 1 d DU . .
F3B F 0.4310(8) 0.2762(6) 0.6634(7) 0.298(7) Uani 1 1 d DU . .
S1C S 0.9228(2) 0.27324(18) 0.13021(19) 0.0932(9) Uani 1 1 d D . .
O2C O 0.9010(5) 0.2141(4) 0.0565(4) 0.125(3) Uani 1 1 d D . .
O3C O 0.9874(5) 0.3226(5) 0.1546(5) 0.170(5) Uani 1 1 d D . .
O4C O 0.8684(5) 0.3104(5) 0.1495(5) 0.161(4) Uani 1 1 d D . .
C22C C 0.9472(6) 0.2311(6) 0.1937(6) 0.116(5) Uani 1 1 d D . .
F1C F 0.9742(5) 0.2781(4) 0.2668(4) 0.164(4) Uani 1 1 d D . .
F2C F 0.8910(5) 0.1899(5) 0.1877(5) 0.177(4) Uani 1 1 d D . .
F3C F 0.9914(6) 0.1870(6) 0.1789(6) 0.237(6) Uani 1 1 d D . .
S1D S 0.12134(16) 0.60473(19) 0.58861(17) 0.0880(9) Uani 1 1 d DU . .
O2D O 0.0542(3) 0.5673(4) 0.5288(3) 0.093(2) Uani 1 1 d DU . .
O3D O 0.1842(4) 0.5970(5) 0.5714(5) 0.130(3) Uani 1 1 d DU . .
O4D O 0.1223(5) 0.6820(4) 0.6342(5) 0.141(3) Uani 1 1 d DU . .
C22D C 0.1322(6) 0.5660(6) 0.6527(6) 0.171(5) Uani 1 1 d DU . .
F1D F 0.1919(5) 0.5970(6) 0.7149(5) 0.215(5) Uani 1 1 d DU . .
F2D F 0.0804(5) 0.5720(6) 0.6801(5) 0.198(4) Uani 1 1 d DU . .
F3D F 0.1346(6) 0.4947(4) 0.6196(5) 0.192(4) Uani 1 1 d DU . .
S1E S 0.86404(13) 0.95146(14) 0.27057(14) 0.0629(6) Uani 1 1 d D . .
O2E O 0.8058(3) 0.9192(4) 0.1973(3) 0.087(2) Uani 1 1 d D . .
O3E O 0.8924(3) 0.9005(3) 0.2984(4) 0.087(2) Uani 1 1 d D . .
O4E O 0.8555(4) 1.0170(3) 0.3271(3) 0.096(2) Uani 1 1 d D . .
C22E C 0.9338(5) 0.9819(6) 0.2499(6) 0.121(5) Uani 1 1 d D . .
F1E F 0.9920(4) 1.0168(6) 0.3142(5) 0.181(4) Uani 1 1 d D . .
F2E F 0.9150(4) 1.0308(5) 0.2235(5) 0.187(4) Uani 1 1 d D . .
F3E F 0.9528(5) 0.9303(6) 0.2006(5) 0.200(5) Uani 1 1 d D . .


_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
C1A C3B 1.352(11) . ?
C1A O1A 1.382(10) . ?
C1A C2A 1.400(11) . ?
C2A C3A 1.382(11) . ?
C2A H2AA 0.9500 . ?
C3A C1B 1.389(11) . ?
C3A H3AA 0.9500 . ?
C4A O1A 1.410(9) . ?
C4A C5A 1.473(11) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A N2A 1.472(10) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A N1A 1.341(9) . ?
C6A N2A 1.353(10) . ?
C6A C9A 1.485(11) . ?
C7A C8A 1.356(12) . ?
C7A N2A 1.367(10) . ?
C7A H7AA 0.9500 . ?
C8A N1A 1.386(10) . ?
C8A H8AA 0.9500 . ?
C9A N3A 1.293(10) . ?
C9A H9AA 0.9500 . ?
C10A N3A 1.484(11) . ?
C10A C12A 1.486(12) . ?
C10A C21A 1.528(15) . ?
C10A H10A 1.0000 . ?
C15A C16A 1.393(12) . ?
C15A C14A 1.427(12) . ?
C15A C20A 1.445(12) . ?
C16A C17A 1.422(11) . ?
C16A C11A 1.433(11) . ?
C11A C12A 1.350(11) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.380(11) . ?
C13A C14A 1.351(12) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C17A C18A 1.330(11) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.378(12) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.356(12) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C10Z C12Z 1.488(14) . ?
C10Z N3A 1.514(13) . ?
C10Z C21Z 1.518(16) . ?
C10Z H10B 1.0000 . ?
C15Z C16Z 1.390(11) . ?
C15Z C20Z 1.414(13) . ?
C15Z C14Z 1.419(12) . ?
C16Z C17Z 1.428(12) . ?
C16Z C11Z 1.436(12) . ?
C11Z C12Z 1.345(12) . ?
C11Z H11B 0.9500 . ?
C12Z C13Z 1.398(13) . ?
C13Z C14Z 1.356(13) . ?
C13Z H13B 0.9500 . ?
C14Z H14B 0.9500 . ?
C17Z C18Z 1.350(13) . ?
C17Z H17B 0.9500 . ?
C18Z C19Z 1.385(13) . ?
C18Z H18B 0.9500 . ?
C19Z C20Z 1.364(13) . ?
C19Z H19B 0.9500 . ?
C20Z H20B 0.9500 . ?
C21Z H21D 0.9800 . ?
C21Z H21E 0.9800 . ?
C21Z H21F 0.9800 . ?
C1B O1B 1.364(9) . ?
C1B C2B 1.379(10) . ?
C2B C3B 1.346(11) . ?
C2B H2BA 0.9500 . ?
C3B H3BA 0.9500 . ?
C4B O1B 1.420(9) . ?
C4B C5B 1.478(11) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B N2B 1.422(10) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6B N1B 1.309(9) . ?
C6B N2B 1.399(9) . ?
C6B C9B 1.403(11) . ?
C7B C8B 1.377(11) . ?
C7B N2B 1.381(10) . ?
C7B H7BA 0.9500 . ?
C8B N1B 1.364(10) . ?
C8B H8BA 0.9500 . ?
C9B N3B 1.320(9) . ?
C9B H9BA 0.9500 . ?
C10B N3B 1.479(10) . ?
C10B C21B 1.492(10) . ?
C10B C12B 1.543(9) . ?
C10B H10C 1.0000 . ?
C15B C16B 1.392(7) . ?
C15B C14B 1.420(9) . ?
C15B C20B 1.430(9) . ?
C16B C17B 1.409(9) . ?
C16B C11B 1.426(8) . ?
C11B C12B 1.351(8) . ?
C11B H11C 0.9500 . ?
C12B C13B 1.405(9) . ?
C13B C14B 1.334(9) . ?
C13B H13C 0.9500 . ?
C14B H14C 0.9500 . ?
C17B C18B 1.375(9) . ?
C17B H17C 0.9500 . ?
C18B C19B 1.394(10) . ?
C18B H18C 0.9500 . ?
C19B C20B 1.340(9) . ?
C19B H19C 0.9500 . ?
C20B H20C 0.9500 . ?
C21B H21G 0.9800 . ?
C21B H21H 0.9800 . ?
C21B H21I 0.9800 . ?
C1C C3D 1.352(15) . ?
C1C O1C 1.393(12) . ?
C1C C2C 1.433(13) . ?
C2C C3C 1.299(12) . ?
C2C H2CA 0.9500 . ?
C3C C1D 1.435(12) . ?
C3C H3CA 0.9500 . ?
C4C O1C 1.411(11) . ?
C4C C5C 1.485(12) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C5C N2C 1.477(11) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C6C N1C 1.293(11) . ?
C6C N2C 1.340(11) . ?
C6C C9C 1.492(12) . ?
C7C C8C 1.335(12) . ?
C7C N2C 1.344(12) . ?
C7C H7CA 0.9500 . ?
C8C N1C 1.401(11) . ?
C8C H8CA 0.9500 . ?
C9C N3C 1.265(10) . ?
C9C H9CA 0.9500 . ?
C10C N3C 1.467(10) . ?
C10C C12C 1.520(11) . ?
C10C C21C 1.546(12) . ?
C10C H10D 1.0000 . ?
C15C C16C 1.379(9) . ?
C15C C20C 1.429(11) . ?
C15C C14C 1.433(11) . ?
C16C C17C 1.421(10) . ?
C16C C11C 1.428(11) . ?
C11C C12C 1.337(10) . ?
C11C H11D 0.9500 . ?
C12C C13C 1.390(11) . ?
C13C C14C 1.350(11) . ?
C13C H13D 0.9500 . ?
C14C H14D 0.9500 . ?
C17C C18C 1.362(11) . ?
C17C H17D 0.9500 . ?
C18C C19C 1.369(11) . ?
C18C H18D 0.9500 . ?
C19C C20C 1.343(11) . ?
C19C H19D 0.9500 . ?
C20C H20D 0.9500 . ?
C21C H21J 0.9800 . ?
C21C H21K 0.9800 . ?
C21C H21L 0.9800 . ?
C10X N3C 1.492(14) . ?
C10X C12X 1.505(14) . ?
C10X C21X 1.530(19) . ?
C10X H10E 1.0000 . ?
C15X C16X 1.379(11) . ?
C15X C14X 1.427(13) . ?
C15X C20X 1.427(13) . ?
C16X C11X 1.415(13) . ?
C16X C17X 1.418(13) . ?
C11X C12X 1.342(13) . ?
C11X H11E 0.9500 . ?
C12X C13X 1.390(13) . ?
C13X C14X 1.345(13) . ?
C13X H13E 0.9500 . ?
C14X H14E 0.9500 . ?
C17X C18X 1.345(13) . ?
C17X H17E 0.9500 . ?
C18X C19X 1.380(14) . ?
C18X H18E 0.9500 . ?
C19X C20X 1.353(13) . ?
C19X H19E 0.9500 . ?
C20X H20E 0.9500 . ?
C21X H21M 0.9800 . ?
C21X H21N 0.9800 . ?
C21X H21O 0.9800 . ?
C1D C2D 1.321(11) . ?
C1D O1D 1.356(10) . ?
C2D C3D 1.380(14) . ?
C2D H2DA 0.9500 . ?
C3D H3DA 0.9500 . ?
C4D O1D 1.380(11) . ?
C4D C5D 1.536(11) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C5D N2D 1.462(10) . ?
C5D H5DA 0.9900 . ?
C5D H5DB 0.9900 . ?
C6D N1D 1.314(9) . ?
C6D N2D 1.340(10) . ?
C6D C9D 1.438(12) . ?
C7D C8D 1.340(11) . ?
C7D N2D 1.358(10) . ?
C7D H7DA 0.9500 . ?
C8D N1D 1.336(10) . ?
C8D H8DA 0.9500 . ?
C9D N3D 1.309(10) . ?
C9D H9DA 0.9500 . ?
C10D N3D 1.470(10) . ?
C10D C12D 1.506(10) . ?
C10D C21D 1.529(12) . ?
C10D H10F 1.0000 . ?
C15D C16D 1.390(9) . ?
C15D C20D 1.392(11) . ?
C15D C14D 1.411(10) . ?
C16D C17D 1.396(10) . ?
C16D C11D 1.417(10) . ?
C11D C12D 1.349(10) . ?
C11D H11F 0.9500 . ?
C12D C13D 1.386(10) . ?
C13D C14D 1.352(10) . ?
C13D H13F 0.9500 . ?
C14D H14F 0.9500 . ?
C17D C18D 1.362(11) . ?
C17D H17F 0.9500 . ?
C18D C19D 1.360(11) . ?
C18D H18F 0.9500 . ?
C19D C20D 1.363(11) . ?
C19D H19F 0.9500 . ?
C20D H20F 0.9500 . ?
C21D H21P 0.9800 . ?
C21D H21Q 0.9800 . ?
C21D H21R 0.9800 . ?
C10W N3D 1.469(14) . ?
C10W C12W 1.497(14) . ?
C10W C21W 1.511(17) . ?
C10W H10G 1.0000 . ?
C15W C16W 1.380(11) . ?
C15W C14W 1.412(13) . ?
C15W C20W 1.422(13) . ?
C16W C11W 1.407(13) . ?
C16W C17W 1.408(13) . ?
C11W C12W 1.351(13) . ?
C11W H11G 0.9500 . ?
C12W C13W 1.394(13) . ?
C13W C14W 1.351(13) . ?
C13W H13G 0.9500 . ?
C14W H14G 0.9500 . ?
C17W C18W 1.354(13) . ?
C17W H17G 0.9500 . ?
C18W C19W 1.397(14) . ?
C18W H18G 0.9500 . ?
C19W C20W 1.343(14) . ?
C19W H19G 0.9500 . ?
C20W H20G 0.9500 . ?
C21W H21S 0.9800 . ?
C21W H21T 0.9800 . ?
C21W H21U 0.9800 . ?
C1E C3F 1.365(11) . ?
C1E C2E 1.366(11) . ?
C1E O1E 1.392(9) . ?
C2E C3E 1.355(11) . ?
C2E H2EA 0.9500 . ?
C3E C1F 1.366(10) . ?
C3E H3EA 0.9500 . ?
C4E O1E 1.396(9) . ?
C4E C5E 1.525(10) . ?
C4E H4EA 0.9900 . ?
C4E H4EB 0.9900 . ?
C5E N2E 1.489(10) . ?
C5E H5EA 0.9900 . ?
C5E H5EB 0.9900 . ?
C6E N1E 1.324(10) . ?
C6E N2E 1.350(11) . ?
C6E C9E 1.450(12) . ?
C7E N2E 1.365(11) . ?
C7E C8E 1.379(11) . ?
C7E H7EA 0.9500 . ?
C8E N1E 1.379(11) . ?
C8E H8EA 0.9500 . ?
C9E N3E 1.274(10) . ?
C9E H9EA 0.9500 . ?
C10E N3E 1.482(10) . ?
C10E C21E 1.527(12) . ?
C10E C12E 1.528(11) . ?
C10E H10H 1.0000 . ?
C15E C14E 1.385(11) . ?
C15E C16E 1.397(10) . ?
C15E C20E 1.403(11) . ?
C16E C11E 1.406(11) . ?
C16E C17E 1.426(11) . ?
C11E C12E 1.348(10) . ?
C11E H11H 0.9500 . ?
C12E C13E 1.367(10) . ?
C13E C14E 1.348(11) . ?
C13E H13H 0.9500 . ?
C14E H14H 0.9500 . ?
C17E C18E 1.354(12) . ?
C17E H17H 0.9500 . ?
C18E C19E 1.379(12) . ?
C18E H18H 0.9500 . ?
C19E C20E 1.350(12) . ?
C19E H19H 0.9500 . ?
C20E H20H 0.9500 . ?
C21E H21V 0.9800 . ?
C21E H21W 0.9800 . ?
C21E H21X 0.9800 . ?
C10V N3E 1.483(14) . ?
C10V C12V 1.516(15) . ?
C10V C21V 1.528(18) . ?
C10V H10I 1.0000 . ?
C15V C16V 1.380(11) . ?
C15V C20V 1.421(13) . ?
C15V C14V 1.423(13) . ?
C16V C17V 1.421(13) . ?
C16V C11V 1.422(13) . ?
C11V C12V 1.343(13) . ?
C11V H11I 0.9500 . ?
C12V C13V 1.394(13) . ?
C13V C14V 1.342(13) . ?
C13V H13I 0.9500 . ?
C14V H14I 0.9500 . ?
C17V C18V 1.352(13) . ?
C17V H17I 0.9500 . ?
C18V C19V 1.390(14) . ?
C18V H18I 0.9500 . ?
C19V C20V 1.347(14) . ?
C19V H19I 0.9500 . ?
C20V H20I 0.9500 . ?
C21V H21Y 0.9800 . ?
C21V H21Z 0.9800 . ?
C21V H22A 0.9800 . ?
C1F C2F 1.287(11) . ?
C1F O1F 1.396(8) . ?
C2F C3F 1.398(11) . ?
C2F H2FA 0.9500 . ?
C3F H3FA 0.9500 . ?
C4F O1F 1.391(9) . ?
C4F C5F 1.541(10) . ?
C4F H4FA 0.9900 . ?
C4F H4FB 0.9900 . ?
C5F N2F 1.437(11) . ?
C5F H5FA 0.9900 . ?
C5F H5FB 0.9900 . ?
C6F N1F 1.335(10) . ?
C6F N2F 1.345(10) . ?
C6F C9F 1.459(11) . ?
C7F C8F 1.303(12) . ?
C7F N2F 1.317(10) . ?
C7F H7FA 0.9500 . ?
C8F N1F 1.340(10) . ?
C8F H8FA 0.9500 . ?
C9F N3F 1.273(10) . ?
C9F H9FA 0.9500 . ?
C10F C21F 1.467(11) . ?
C10F C12F 1.519(10) . ?
C10F N3F 1.536(9) . ?
C10F H10J 1.0000 . ?
C15F C16F 1.380(8) . ?
C15F C14F 1.406(9) . ?
C15F C20F 1.429(9) . ?
C16F C17F 1.399(9) . ?
C16F C11F 1.461(8) . ?
C11F C12F 1.339(8) . ?
C11F H11J 0.9500 . ?
C12F C13F 1.372(9) . ?
C13F C14F 1.355(9) . ?
C13F H13J 0.9500 . ?
C14F H14J 0.9500 . ?
C17F C18F 1.347(9) . ?
C17F H17J 0.9500 . ?
C18F C19F 1.402(10) . ?
C18F H18J 0.9500 . ?
C19F C20F 1.347(10) . ?
C19F H19J 0.9500 . ?
C20F H20J 0.9500 . ?
C21F H22B 0.9800 . ?
C21F H22C 0.9800 . ?
C21F H22D 0.9800 . ?
C1G C2G 1.360(12) . ?
C1G O1G 1.362(11) . ?
C1G C3H 1.416(12) . ?
C2G C3G 1.372(12) . ?
C2G H2GA 0.9500 . ?
C3G C1H 1.384(12) . ?
C3G H3GA 0.9500 . ?
C4G O1G 1.415(10) . ?
C4G C5G 1.517(12) . ?
C4G H4GA 0.9900 . ?
C4G H4GB 0.9900 . ?
C5G N2G 1.431(10) . ?
C5G H5GA 0.9900 . ?
C5G H5GB 0.9900 . ?
C6G N1G 1.321(9) . ?
C6G N2G 1.360(9) . ?
C6G C9G 1.403(11) . ?
C7G N2G 1.303(10) . ?
C7G C8G 1.375(11) . ?
C7G H7GA 0.9500 . ?
C8G N1G 1.339(11) . ?
C8G H8GA 0.9500 . ?
C9G N3G 1.282(9) . ?
C9G H9GA 0.9500 . ?
C10G N3G 1.471(9) . ?
C10G C12G 1.503(10) . ?
C10G C21G 1.519(11) . ?
C10G H10K 1.0000 . ?
C15G C16G 1.385(8) . ?
C15G C20G 1.416(9) . ?
C15G C14G 1.427(9) . ?
C16G C11G 1.416(8) . ?
C16G C17G 1.426(9) . ?
C11G C12G 1.346(9) . ?
C11G H11K 0.9500 . ?
C12G C13G 1.401(8) . ?
C13G C14G 1.341(9) . ?
C13G H13K 0.9500 . ?
C14G H14K 0.9500 . ?
C17G C18G 1.355(10) . ?
C17G H17K 0.9500 . ?
C18G C19G 1.379(11) . ?
C18G H18K 0.9500 . ?
C19G C20G 1.298(10) . ?
C19G H19K 0.9500 . ?
C20G H20K 0.9500 . ?
C21G H22E 0.9800 . ?
C21G H22F 0.9800 . ?
C21G H22G 0.9800 . ?
C1H C2H 1.340(11) . ?
C1H O1H 1.365(10) . ?
C2H C3H 1.388(12) . ?
C2H H2HA 0.9500 . ?
C3H H3HA 0.9500 . ?
C4H O1H 1.431(9) . ?
C4H C5H 1.548(12) . ?
C4H H4HA 0.9900 . ?
C4H H4HB 0.9900 . ?
C5H N2H 1.474(11) . ?
C5H H5HA 0.9900 . ?
C5H H5HB 0.9900 . ?
C6H N1H 1.343(10) . ?
C6H N2H 1.372(10) . ?
C6H C9H 1.416(11) . ?
C7H C8H 1.320(12) . ?
C7H N2H 1.393(11) . ?
C7H H7HA 0.9500 . ?
C8H N1H 1.346(10) . ?
C8H H8HA 0.9500 . ?
C9H N3H 1.318(10) . ?
C9H H9HA 0.9500 . ?
C10H N3H 1.497(9) . ?
C10H C12H 1.513(10) . ?
C10H C21H 1.532(10) . ?
C10H H10L 1.0000 . ?
C15H C16H 1.384(9) . ?
C15H C14H 1.405(10) . ?
C15H C20H 1.469(10) . ?
C16H C17H 1.390(10) . ?
C16H C11H 1.474(9) . ?
C11H C12H 1.389(9) . ?
C11H H11L 0.9500 . ?
C12H C13H 1.423(9) . ?
C13H C14H 1.371(9) . ?
C13H H13L 0.9500 . ?
C14H H14L 0.9500 . ?
C17H C18H 1.346(10) . ?
C17H H17L 0.9500 . ?
C18H C19H 1.398(11) . ?
C18H H18L 0.9500 . ?
C19H C20H 1.332(11) . ?
C19H H19L 0.9500 . ?
C20H H20L 0.9500 . ?
C21H H22H 0.9800 . ?
C21H H22I 0.9800 . ?
C21H H22J 0.9800 . ?
C1I O1I 1.373(11) . ?
C1I C2I 1.382(13) . ?
C1I C3J 1.387(11) . ?
C2I C3I 1.405(12) . ?
C2I H2IA 0.9500 . ?
C3I C1J 1.368(11) . ?
C3I H3IA 0.9500 . ?
C4I O1I 1.470(11) . ?
C4I C5I 1.489(12) . ?
C4I H4IA 0.9900 . ?
C4I H4IB 0.9900 . ?
C5I N2I 1.458(12) . ?
C5I H5IA 0.9900 . ?
C5I H5IB 0.9900 . ?
C6I N2I 1.341(10) . ?
C6I N1I 1.354(10) . ?
C6I C9I 1.418(12) . ?
C7I C8I 1.325(12) . ?
C7I N2I 1.380(12) . ?
C7I H7IA 0.9500 . ?
C8I N1I 1.377(10) . ?
C8I H8IA 0.9500 . ?
C9I N3I 1.294(10) . ?
C9I H9IA 0.9500 . ?
C10I N3I 1.506(10) . ?
C10I C12I 1.511(11) . ?
C10I C21I 1.534(12) . ?
C10I H10M 1.0000 . ?
C15I C16I 1.396(9) . ?
C15I C14I 1.410(10) . ?
C15I C20I 1.434(10) . ?
C16I C17I 1.410(10) . ?
C16I C11I 1.440(10) . ?
C11I C12I 1.353(9) . ?
C11I H11M 0.9500 . ?
C12I C13I 1.388(9) . ?
C13I C14I 1.352(10) . ?
C13I H13M 0.9500 . ?
C14I H14M 0.9500 . ?
C17I C18I 1.331(11) . ?
C17I H17M 0.9500 . ?
C18I C19I 1.391(11) . ?
C18I H18M 0.9500 . ?
C19I C20I 1.348(11) . ?
C19I H19M 0.9500 . ?
C20I H20M 0.9500 . ?
C21I H22K 0.9800 . ?
C21I H22L 0.9800 . ?
C21I H22M 0.9800 . ?
C1J O1J 1.379(11) . ?
C1J C2J 1.388(13) . ?
C2J C3J 1.367(13) . ?
C2J H2JA 0.9500 . ?
C3J H3JA 0.9500 . ?
C4J O1J 1.380(12) . ?
C4J C5J 1.515(13) . ?
C4J H4JA 0.9900 . ?
C4J H4JB 0.9900 . ?
C5J N2J 1.481(10) . ?
C5J H5JA 0.9900 . ?
C5J H5JB 0.9900 . ?
C6J N1J 1.349(10) . ?
C6J N2J 1.356(10) . ?
C6J C9J 1.429(11) . ?
C7J C8J 1.349(12) . ?
C7J N2J 1.363(11) . ?
C7J H7JA 0.9500 . ?
C8J N1J 1.382(11) . ?
C8J H8JA 0.9500 . ?
C9J N3J 1.317(9) . ?
C9J H9JA 0.9500 . ?
C10J C21J 1.478(13) . ?
C10J N3J 1.495(12) . ?
C10J C12J 1.497(12) . ?
C10J H10N 1.0000 . ?
C15J C16J 1.380(11) . ?
C15J C14J 1.425(12) . ?
C15J C20J 1.425(12) . ?
C16J C11J 1.426(12) . ?
C16J C17J 1.430(12) . ?
C11J C12J 1.337(12) . ?
C11J H11N 0.9500 . ?
C12J C13J 1.392(12) . ?
C13J C14J 1.332(12) . ?
C13J H13N 0.9500 . ?
C14J H14N 0.9500 . ?
C17J C18J 1.339(12) . ?
C17J H17N 0.9500 . ?
C18J C19J 1.388(13) . ?
C18J H18N 0.9500 . ?
C19J C20J 1.339(13) . ?
C19J H19N 0.9500 . ?
C20J H20N 0.9500 . ?
C21J H22N 0.9800 . ?
C21J H22O 0.9800 . ?
C21J H22P 0.9800 . ?
C10Q N3J 1.513(13) . ?
C10Q C12Q 1.514(13) . ?
C10Q C21Q 1.529(17) . ?
C10Q H10O 1.0000 . ?
C15Q C16Q 1.390(11) . ?
C15Q C14Q 1.420(12) . ?
C15Q C20Q 1.420(13) . ?
C16Q C11Q 1.409(12) . ?
C16Q C17Q 1.439(12) . ?
C11Q C12Q 1.346(12) . ?
C11Q H11O 0.9500 . ?
C12Q C13Q 1.385(13) . ?
C13Q C14Q 1.349(13) . ?
C13Q H13O 0.9500 . ?
C14Q H14O 0.9500 . ?
C17Q C18Q 1.329(13) . ?
C17Q H17O 0.9500 . ?
C18Q C19Q 1.402(13) . ?
C18Q H18O 0.9500 . ?
C19Q C20Q 1.342(13) . ?
C19Q H19O 0.9500 . ?
C20Q H20O 0.9500 . ?
C21Q H22Q 0.9800 . ?
C21Q H22R 0.9800 . ?
C21Q H22S 0.9800 . ?
C1K C3L 1.342(13) . ?
C1K C2K 1.401(14) . ?
C1K O1K 1.427(13) . ?
C2K C3K 1.357(14) . ?
C2K H2KA 0.9500 . ?
C3K C1L 1.390(13) . ?
C3K H3KA 0.9500 . ?
C4K O1K 1.327(12) . ?
C4K C5K 1.502(13) . ?
C4K H4KA 0.9900 . ?
C4K H4KB 0.9900 . ?
C5K N2K 1.444(11) . ?
C5K H5KA 0.9900 . ?
C5K H5KB 0.9900 . ?
C6K N1K 1.328(11) . ?
C6K C9K 1.339(11) . ?
C6K N2K 1.378(11) . ?
C7K N2K 1.331(13) . ?
C7K C8K 1.366(12) . ?
C7K H7KA 0.9500 . ?
C8K N1K 1.409(10) . ?
C8K H8KA 0.9500 . ?
C9K N3K 1.360(10) . ?
C9K H9KA 0.9500 . ?
C10K N3K 1.497(10) . ?
C10K C12K 1.527(11) . ?
C10K C21K 1.528(12) . ?
C10K H10P 1.0000 . ?
C15K C16K 1.383(9) . ?
C15K C14K 1.419(11) . ?
C15K C20K 1.433(11) . ?
C16K C17K 1.414(11) . ?
C16K C11K 1.427(11) . ?
C11K C12K 1.352(11) . ?
C11K H11P 0.9500 . ?
C12K C13K 1.388(11) . ?
C13K C14K 1.364(11) . ?
C13K H13P 0.9500 . ?
C14K H14P 0.9500 . ?
C17K C18K 1.337(11) . ?
C17K H17P 0.9500 . ?
C18K C19K 1.385(12) . ?
C18K H18P 0.9500 . ?
C19K C20K 1.347(12) . ?
C19K H19P 0.9500 . ?
C20K H20P 0.9500 . ?
C21K H22T 0.9800 . ?
C21K H22U 0.9800 . ?
C21K H22V 0.9800 . ?
C10P N3K 1.490(13) . ?
C10P C12P 1.521(14) . ?
C10P C21P 1.529(17) . ?
C10P H10Q 1.0000 . ?
C15P C16P 1.385(11) . ?
C15P C14P 1.417(13) . ?
C15P C20P 1.417(13) . ?
C16P C17P 1.412(13) . ?
C16P C11P 1.417(12) . ?
C11P C12P 1.343(13) . ?
C11P H11Q 0.9500 . ?
C12P C13P 1.400(13) . ?
C13P C14P 1.355(13) . ?
C13P H13Q 0.9500 . ?
C14P H14Q 0.9500 . ?
C17P C18P 1.361(13) . ?
C17P H17Q 0.9500 . ?
C18P C19P 1.393(14) . ?
C18P H18Q 0.9500 . ?
C19P C20P 1.348(13) . ?
C19P H19Q 0.9500 . ?
C20P H20Q 0.9500 . ?
C21P H22W 0.9800 . ?
C21P H22X 0.9800 . ?
C21P H22Y 0.9800 . ?
C1L C2L 1.355(13) . ?
C1L O1L 1.412(11) . ?
C2L C3L 1.354(13) . ?
C2L H2LA 0.9500 . ?
C3L H3LA 0.9500 . ?
C4L O1L 1.411(10) . ?
C4L C5L 1.448(12) . ?
C4L H4LA 0.9900 . ?
C4L H4LB 0.9900 . ?
C5L N2L 1.495(11) . ?
C5L H5LA 0.9900 . ?
C5L H5LB 0.9900 . ?
C6L N1L 1.332(10) . ?
C6L N2L 1.362(10) . ?
C6L C9L 1.414(11) . ?
C7L C8L 1.335(11) . ?
C7L N2L 1.376(11) . ?
C7L H7LA 0.9500 . ?
C8L N1L 1.382(10) . ?
C8L H8LA 0.9500 . ?
C9L N3L 1.309(9) . ?
C9L H9LA 0.9500 . ?
C10L C12L 1.472(11) . ?
C10L C21L 1.475(11) . ?
C10L N3L 1.484(10) . ?
C10L H10R 1.0000 . ?
C15L C14L 1.372(9) . ?
C15L C16L 1.393(8) . ?
C15L C20L 1.457(10) . ?
C16L C17L 1.371(10) . ?
C16L C11L 1.468(9) . ?
C11L C12L 1.333(9) . ?
C11L H11R 0.9500 . ?
C12L C13L 1.405(9) . ?
C13L C14L 1.348(9) . ?
C13L H13R 0.9500 . ?
C14L H14R 0.9500 . ?
C17L C18L 1.376(10) . ?
C17L H17R 0.9500 . ?
C18L C19L 1.371(10) . ?
C18L H18R 0.9500 . ?
C19L C20L 1.343(10) . ?
C19L H19R 0.9500 . ?
C20L H20R 0.9500 . ?
C21L H22Z 0.9800 . ?
C21L H23A 0.9800 . ?
C21L H23B 0.9800 . ?
Fe1 N1E 1.898(7) . ?
Fe1 N1C 1.915(7) . ?
Fe1 N1A 1.946(6) . ?
Fe1 N3E 1.977(6) . ?
Fe1 N3A 1.983(6) . ?
Fe1 N3C 2.015(6) . ?
Fe2 N1L 1.897(6) . ?
Fe2 N1G 1.912(7) . ?
Fe2 N1B 1.958(7) . ?
Fe2 N3G 1.971(6) . ?
Fe2 N3B 1.989(6) . ?
Fe2 N3L 2.026(6) . ?
Fe3 N1I 1.939(6) . ?
Fe3 N1H 1.945(7) . ?
Fe3 N1D 1.959(7) . ?
Fe3 N3I 1.984(7) . ?
Fe3 N3H 1.988(6) . ?
Fe3 N3D 2.004(6) . ?
Fe4 N1J 1.928(7) . ?
Fe4 N1K 1.931(7) . ?
Fe4 N1F 1.957(7) . ?
Fe4 N3F 1.977(7) . ?
Fe4 N3K 1.994(7) . ?
Fe4 N3J 2.022(6) . ?
S1A O3A 1.421(6) . ?
S1A O4A 1.424(6) . ?
S1A O2A 1.437(6) . ?
S1A C22A 1.792(10) . ?
C22A F3A 1.305(11) . ?
C22A F2A 1.306(11) . ?
C22A F1A 1.320(10) . ?
S1B O3B 1.402(5) . ?
S1B O4B 1.428(6) . ?
S1B O2B 1.434(6) . ?
S1B C22B 1.802(11) . ?
C22B F3B 1.270(12) . ?
C22B F1B 1.311(11) . ?
C22B F2B 1.330(11) . ?
S1C O2C 1.406(7) . ?
S1C O4C 1.418(7) . ?
S1C O3C 1.435(7) . ?
S1C C22C 1.793(9) . ?
C22C F3C 1.298(10) . ?
C22C F1C 1.313(10) . ?
C22C F2C 1.338(10) . ?
S1D O2D 1.416(5) . ?
S1D O3D 1.420(6) . ?
S1D O4D 1.460(7) . ?
S1D C22D 1.759(10) . ?
C22D F2D 1.328(11) . ?
C22D F1D 1.328(10) . ?
C22D F3D 1.339(11) . ?
S1E O4E 1.426(6) . ?
S1E O3E 1.428(5) . ?
S1E O2E 1.434(5) . ?
S1E C22E 1.769(10) . ?
C22E F3E 1.296(10) . ?
C22E F2E 1.329(9) . ?
C22E F1E 1.338(9) . ?

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
C3B C1A O1A 125.5(8) . . ?
C3B C1A C2A 118.4(9) . . ?
O1A C1A C2A 115.8(8) . . ?
C3A C2A C1A 121.1(8) . . ?
C3A C2A H2AA 119.4 . . ?
C1A C2A H2AA 119.4 . . ?
C2A C3A C1B 118.9(8) . . ?
C2A C3A H3AA 120.5 . . ?
C1B C3A H3AA 120.5 . . ?
O1A C4A C5A 106.6(7) . . ?
O1A C4A H4AA 110.4 . . ?
C5A C4A H4AA 110.4 . . ?
O1A C4A H4AB 110.4 . . ?
C5A C4A H4AB 110.4 . . ?
H4AA C4A H4AB 108.6 . . ?
N2A C5A C4A 111.8(7) . . ?
N2A C5A H5AA 109.3 . . ?
C4A C5A H5AA 109.3 . . ?
N2A C5A H5AB 109.3 . . ?
C4A C5A H5AB 109.3 . . ?
H5AA C5A H5AB 107.9 . . ?
N1A C6A N2A 111.2(7) . . ?
N1A C6A C9A 114.2(8) . . ?
N2A C6A C9A 134.5(8) . . ?
C8A C7A N2A 107.6(7) . . ?
C8A C7A H7AA 126.2 . . ?
N2A C7A H7AA 126.2 . . ?
C7A C8A N1A 109.0(8) . . ?
C7A C8A H8AA 125.5 . . ?
N1A C8A H8AA 125.5 . . ?
N3A C9A C6A 115.5(8) . . ?
N3A C9A H9AA 122.3 . . ?
C6A C9A H9AA 122.3 . . ?
N3A C10A C12A 108.3(10) . . ?
N3A C10A C21A 115.6(11) . . ?
C12A C10A C21A 113.3(11) . . ?
N3A C10A H10A 106.3 . . ?
C12A C10A H10A 106.3 . . ?
C21A C10A H10A 106.3 . . ?
C16A C15A C14A 115.4(10) . . ?
C16A C15A C20A 118.1(11) . . ?
C14A C15A C20A 126.5(12) . . ?
C15A C16A C17A 118.0(11) . . ?
C15A C16A C11A 118.8(11) . . ?
C17A C16A C11A 123.2(12) . . ?
C12A C11A C16A 123.6(12) . . ?
C12A C11A H11A 118.2 . . ?
C16A C11A H11A 118.2 . . ?
C11A C12A C13A 117.5(11) . . ?
C11A C12A C10A 122.1(11) . . ?
C13A C12A C10A 120.4(11) . . ?
C14A C13A C12A 120.9(12) . . ?
C14A C13A H13A 119.6 . . ?
C12A C13A H13A 119.6 . . ?
C13A C14A C15A 123.8(13) . . ?
C13A C14A H14A 118.1 . . ?
C15A C14A H14A 118.1 . . ?
C18A C17A C16A 121.1(12) . . ?
C18A C17A H17A 119.5 . . ?
C16A C17A H17A 119.5 . . ?
C17A C18A C19A 122.9(13) . . ?
C17A C18A H18A 118.5 . . ?
C19A C18A H18A 118.5 . . ?
C20A C19A C18A 118.2(14) . . ?
C20A C19A H19A 120.9 . . ?
C18A C19A H19A 120.9 . . ?
C19A C20A C15A 121.6(13) . . ?
C19A C20A H20A 119.2 . . ?
C15A C20A H20A 119.2 . . ?
C10A C21A H21A 109.5 . . ?
C10A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C10A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C12Z C10Z N3A 110.8(12) . . ?
C12Z C10Z C21Z 113.8(14) . . ?
N3A C10Z C21Z 114.2(14) . . ?
C12Z C10Z H10B 105.7 . . ?
N3A C10Z H10B 105.7 . . ?
C21Z C10Z H10B 105.7 . . ?
C16Z C15Z C20Z 120.2(13) . . ?
C16Z C15Z C14Z 116.8(13) . . ?
C20Z C15Z C14Z 123.0(16) . . ?
C15Z C16Z C17Z 117.4(12) . . ?
C15Z C16Z C11Z 120.1(13) . . ?
C17Z C16Z C11Z 122.3(15) . . ?
C12Z C11Z C16Z 121.6(14) . . ?
C12Z C11Z H11B 119.2 . . ?
C16Z C11Z H11B 119.2 . . ?
C11Z C12Z C13Z 117.5(13) . . ?
C11Z C12Z C10Z 123.1(13) . . ?
C13Z C12Z C10Z 119.4(13) . . ?
C14Z C13Z C12Z 122.6(15) . . ?
C14Z C13Z H13B 118.7 . . ?
C12Z C13Z H13B 118.7 . . ?
C13Z C14Z C15Z 121.0(15) . . ?
C13Z C14Z H14B 119.5 . . ?
C15Z C14Z H14B 119.5 . . ?
C18Z C17Z C16Z 121.7(15) . . ?
C18Z C17Z H17B 119.1 . . ?
C16Z C17Z H17B 119.1 . . ?
C17Z C18Z C19Z 119.8(15) . . ?
C17Z C18Z H18B 120.1 . . ?
C19Z C18Z H18B 120.1 . . ?
C20Z C19Z C18Z 121.0(15) . . ?
C20Z C19Z H19B 119.5 . . ?
C18Z C19Z H19B 119.5 . . ?
C19Z C20Z C15Z 119.8(15) . . ?
C19Z C20Z H20B 120.1 . . ?
C15Z C20Z H20B 120.1 . . ?
C10Z C21Z H21D 109.5 . . ?
C10Z C21Z H21E 109.5 . . ?
H21D C21Z H21E 109.5 . . ?
C10Z C21Z H21F 109.5 . . ?
H21D C21Z H21F 109.5 . . ?
H21E C21Z H21F 109.5 . . ?
O1B C1B C2B 117.4(8) . . ?
O1B C1B C3A 124.5(7) . . ?
C2B C1B C3A 118.1(8) . . ?
C3B C2B C1B 122.5(8) . . ?
C3B C2B H2BA 118.7 . . ?
C1B C2B H2BA 118.7 . . ?
C2B C3B C1A 120.7(8) . . ?
C2B C3B H3BA 119.6 . . ?
C1A C3B H3BA 119.6 . . ?
O1B C4B C5B 107.5(7) . . ?
O1B C4B H4BA 110.2 . . ?
C5B C4B H4BA 110.2 . . ?
O1B C4B H4BB 110.2 . . ?
C5B C4B H4BB 110.2 . . ?
H4BA C4B H4BB 108.5 . . ?
N2B C5B C4B 112.6(7) . . ?
N2B C5B H5BA 109.1 . . ?
C4B C5B H5BA 109.1 . . ?
N2B C5B H5BB 109.1 . . ?
C4B C5B H5BB 109.1 . . ?
H5BA C5B H5BB 107.8 . . ?
N1B C6B N2B 109.9(7) . . ?
N1B C6B C9B 120.5(7) . . ?
N2B C6B C9B 129.5(7) . . ?
C8B C7B N2B 107.7(8) . . ?
C8B C7B H7BA 126.1 . . ?
N2B C7B H7BA 126.1 . . ?
N1B C8B C7B 107.9(8) . . ?
N1B C8B H8BA 126.0 . . ?
C7B C8B H8BA 126.0 . . ?
N3B C9B C6B 111.8(7) . . ?
N3B C9B H9BA 124.1 . . ?
C6B C9B H9BA 124.1 . . ?
N3B C10B C21B 116.3(6) . . ?
N3B C10B C12B 110.5(6) . . ?
C21B C10B C12B 112.4(6) . . ?
N3B C10B H10C 105.6 . . ?
C21B C10B H10C 105.6 . . ?
C12B C10B H10C 105.6 . . ?
C16B C15B C14B 120.0(6) . . ?
C16B C15B C20B 118.0(7) . . ?
C14B C15B C20B 122.0(8) . . ?
C15B C16B C17B 118.5(7) . . ?
C15B C16B C11B 118.7(7) . . ?
C17B C16B C11B 122.7(7) . . ?
C12B C11B C16B 120.4(7) . . ?
C12B C11B H11C 119.8 . . ?
C16B C11B H11C 119.8 . . ?
C11B C12B C13B 119.2(7) . . ?
C11B C12B C10B 122.3(7) . . ?
C13B C12B C10B 118.4(7) . . ?
C14B C13B C12B 122.7(8) . . ?
C14B C13B H13C 118.6 . . ?
C12B C13B H13C 118.6 . . ?
C13B C14B C15B 118.8(8) . . ?
C13B C14B H14C 120.6 . . ?
C15B C14B H14C 120.6 . . ?
C18B C17B C16B 121.5(8) . . ?
C18B C17B H17C 119.3 . . ?
C16B C17B H17C 119.3 . . ?
C17B C18B C19B 120.1(9) . . ?
C17B C18B H18C 120.0 . . ?
C19B C18B H18C 120.0 . . ?
C20B C19B C18B 119.2(8) . . ?
C20B C19B H19C 120.4 . . ?
C18B C19B H19C 120.4 . . ?
C19B C20B C15B 122.6(8) . . ?
C19B C20B H20C 118.7 . . ?
C15B C20B H20C 118.7 . . ?
C10B C21B H21G 109.5 . . ?
C10B C21B H21H 109.5 . . ?
H21G C21B H21H 109.5 . . ?
C10B C21B H21I 109.5 . . ?
H21G C21B H21I 109.5 . . ?
H21H C21B H21I 109.5 . . ?
C3D C1C O1C 126.3(10) . . ?
C3D C1C C2C 115.8(10) . . ?
O1C C1C C2C 117.9(11) . . ?
C3C C2C C1C 123.4(10) . . ?
C3C C2C H2CA 118.3 . . ?
C1C C2C H2CA 118.3 . . ?
C2C C3C C1D 119.6(8) . . ?
C2C C3C H3CA 120.2 . . ?
C1D C3C H3CA 120.2 . . ?
O1C C4C C5C 106.8(9) . . ?
O1C C4C H4CA 110.4 . . ?
C5C C4C H4CA 110.4 . . ?
O1C C4C H4CB 110.4 . . ?
C5C C4C H4CB 110.4 . . ?
H4CA C4C H4CB 108.6 . . ?
N2C C5C C4C 112.0(9) . . ?
N2C C5C H5CA 109.2 . . ?
C4C C5C H5CA 109.2 . . ?
N2C C5C H5CB 109.2 . . ?
C4C C5C H5CB 109.2 . . ?
H5CA C5C H5CB 107.9 . . ?
N1C C6C N2C 115.0(9) . . ?
N1C C6C C9C 113.7(9) . . ?
N2C C6C C9C 131.3(10) . . ?
C8C C7C N2C 107.7(9) . . ?
C8C C7C H7CA 126.1 . . ?
N2C C7C H7CA 126.1 . . ?
C7C C8C N1C 109.9(9) . . ?
C7C C8C H8CA 125.1 . . ?
N1C C8C H8CA 125.1 . . ?
N3C C9C C6C 115.2(8) . . ?
N3C C9C H9CA 122.4 . . ?
C6C C9C H9CA 122.4 . . ?
N3C C10C C12C 114.4(8) . . ?
N3C C10C C21C 117.2(10) . . ?
C12C C10C C21C 108.2(8) . . ?
N3C C10C H10D 105.3 . . ?
C12C C10C H10D 105.3 . . ?
C21C C10C H10D 105.3 . . ?
C16C C15C C20C 117.2(9) . . ?
C16C C15C C14C 121.0(9) . . ?
C20C C15C C14C 121.8(10) . . ?
C15C C16C C17C 119.2(9) . . ?
C15C C16C C11C 118.1(9) . . ?
C17C C16C C11C 122.6(10) . . ?
C12C C11C C16C 119.9(10) . . ?
C12C C11C H11D 120.1 . . ?
C16C C11C H11D 120.1 . . ?
C11C C12C C13C 121.5(10) . . ?
C11C C12C C10C 122.0(10) . . ?
C13C C12C C10C 116.3(9) . . ?
C14C C13C C12C 121.4(11) . . ?
C14C C13C H13D 119.3 . . ?
C12C C13C H13D 119.3 . . ?
C13C C14C C15C 117.9(11) . . ?
C13C C14C H14D 121.1 . . ?
C15C C14C H14D 121.1 . . ?
C18C C17C C16C 119.4(10) . . ?
C18C C17C H17D 120.3 . . ?
C16C C17C H17D 120.3 . . ?
C17C C18C C19C 122.8(11) . . ?
C17C C18C H18D 118.6 . . ?
C19C C18C H18D 118.6 . . ?
C20C C19C C18C 117.4(11) . . ?
C20C C19C H19D 121.3 . . ?
C18C C19C H19D 121.3 . . ?
C19C C20C C15C 123.7(11) . . ?
C19C C20C H20D 118.2 . . ?
C15C C20C H20D 118.2 . . ?
C10C C21C H21J 109.5 . . ?
C10C C21C H21K 109.5 . . ?
H21J C21C H21K 109.5 . . ?
C10C C21C H21L 109.5 . . ?
H21J C21C H21L 109.5 . . ?
H21K C21C H21L 109.5 . . ?
N3C C10X C12X 112.6(15) . . ?
N3C C10X C21X 115.3(16) . . ?
C12X C10X C21X 110.6(15) . . ?
N3C C10X H10E 105.8 . . ?
C12X C10X H10E 105.8 . . ?
C21X C10X H10E 105.8 . . ?
C16X C15X C14X 117.7(15) . . ?
C16X C15X C20X 119.3(14) . . ?
C14X C15X C20X 123.0(18) . . ?
C15X C16X C11X 120.4(15) . . ?
C15X C16X C17X 119.0(14) . . ?
C11X C16X C17X 120.5(18) . . ?
C12X C11X C16X 120.4(16) . . ?
C12X C11X H11E 119.8 . . ?
C16X C11X H11E 119.8 . . ?
C11X C12X C13X 119.5(15) . . ?
C11X C12X C10X 122.1(14) . . ?
C13X C12X C10X 118.4(14) . . ?
C14X C13X C12X 121.7(16) . . ?
C14X C13X H13E 119.1 . . ?
C12X C13X H13E 119.1 . . ?
C13X C14X C15X 120.2(16) . . ?
C13X C14X H14E 119.9 . . ?
C15X C14X H14E 119.9 . . ?
C18X C17X C16X 120.2(16) . . ?
C18X C17X H17E 119.9 . . ?
C16X C17X H17E 119.9 . . ?
C17X C18X C19X 121.1(17) . . ?
C17X C18X H18E 119.5 . . ?
C19X C18X H18E 119.5 . . ?
C20X C19X C18X 120.7(17) . . ?
C20X C19X H19E 119.7 . . ?
C18X C19X H19E 119.7 . . ?
C19X C20X C15X 119.7(16) . . ?
C19X C20X H20E 120.2 . . ?
C15X C20X H20E 120.2 . . ?
C10X C21X H21M 109.5 . . ?
C10X C21X H21N 109.5 . . ?
H21M C21X H21N 109.5 . . ?
C10X C21X H21O 109.5 . . ?
H21M C21X H21O 109.5 . . ?
H21N C21X H21O 109.5 . . ?
C2D C1D O1D 127.2(10) . . ?
C2D C1D C3C 117.1(9) . . ?
O1D C1D C3C 115.5(8) . . ?
C1D C2D C3D 123.4(10) . . ?
C1D C2D H2DA 118.3 . . ?
C3D C2D H2DA 118.3 . . ?
C1C C3D C2D 120.6(9) . . ?
C1C C3D H3DA 119.7 . . ?
C2D C3D H3DA 119.7 . . ?
O1D C4D C5D 109.2(8) . . ?
O1D C4D H4DA 109.8 . . ?
C5D C4D H4DA 109.8 . . ?
O1D C4D H4DB 109.8 . . ?
C5D C4D H4DB 109.8 . . ?
H4DA C4D H4DB 108.3 . . ?
N2D C5D C4D 111.1(7) . . ?
N2D C5D H5DA 109.4 . . ?
C4D C5D H5DA 109.4 . . ?
N2D C5D H5DB 109.4 . . ?
C4D C5D H5DB 109.4 . . ?
H5DA C5D H5DB 108.0 . . ?
N1D C6D N2D 111.1(8) . . ?
N1D C6D C9D 117.0(8) . . ?
N2D C6D C9D 131.9(8) . . ?
C8D C7D N2D 106.5(8) . . ?
C8D C7D H7DA 126.8 . . ?
N2D C7D H7DA 126.8 . . ?
N1D C8D C7D 110.3(8) . . ?
N1D C8D H8DA 124.9 . . ?
C7D C8D H8DA 124.9 . . ?
N3D C9D C6D 114.6(7) . . ?
N3D C9D H9DA 122.7 . . ?
C6D C9D H9DA 122.7 . . ?
N3D C10D C12D 115.3(8) . . ?
N3D C10D C21D 114.4(9) . . ?
C12D C10D C21D 111.2(8) . . ?
N3D C10D H10F 104.9 . . ?
C12D C10D H10F 104.9 . . ?
C21D C10D H10F 104.9 . . ?
C16D C15D C20D 120.0(9) . . ?
C16D C15D C14D 119.7(9) . . ?
C20D C15D C14D 120.3(10) . . ?
C15D C16D C17D 120.5(9) . . ?
C15D C16D C11D 117.5(8) . . ?
C17D C16D C11D 122.0(10) . . ?
C12D C11D C16D 122.8(9) . . ?
C12D C11D H11F 118.6 . . ?
C16D C11D H11F 118.6 . . ?
C11D C12D C13D 117.9(9) . . ?
C11D C12D C10D 121.6(9) . . ?
C13D C12D C10D 120.4(9) . . ?
C14D C13D C12D 122.5(9) . . ?
C14D C13D H13F 118.8 . . ?
C12D C13D H13F 118.8 . . ?
C13D C14D C15D 119.6(10) . . ?
C13D C14D H14F 120.2 . . ?
C15D C14D H14F 120.2 . . ?
C18D C17D C16D 117.0(10) . . ?
C18D C17D H17F 121.5 . . ?
C16D C17D H17F 121.5 . . ?
C19D C18D C17D 123.3(11) . . ?
C19D C18D H18F 118.4 . . ?
C17D C18D H18F 118.4 . . ?
C18D C19D C20D 120.2(11) . . ?
C18D C19D H19F 119.9 . . ?
C20D C19D H19F 119.9 . . ?
C19D C20D C15D 118.8(10) . . ?
C19D C20D H20F 120.6 . . ?
C15D C20D H20F 120.6 . . ?
C10D C21D H21P 109.5 . . ?
C10D C21D H21Q 109.5 . . ?
H21P C21D H21Q 109.5 . . ?
C10D C21D H21R 109.5 . . ?
H21P C21D H21R 109.5 . . ?
H21Q C21D H21R 109.5 . . ?
N3D C10W C12W 110.4(14) . . ?
N3D C10W C21W 116.6(16) . . ?
C12W C10W C21W 112.8(15) . . ?
N3D C10W H10G 105.3 . . ?
C12W C10W H10G 105.3 . . ?
C21W C10W H10G 105.3 . . ?
C16W C15W C14W 119.5(15) . . ?
C16W C15W C20W 119.8(15) . . ?
C14W C15W C20W 120.8(18) . . ?
C15W C16W C11W 119.7(15) . . ?
C15W C16W C17W 120.3(14) . . ?
C11W C16W C17W 120.0(18) . . ?
C12W C11W C16W 120.3(15) . . ?
C12W C11W H11G 119.8 . . ?
C16W C11W H11G 119.8 . . ?
C11W C12W C13W 119.5(14) . . ?
C11W C12W C10W 121.4(14) . . ?
C13W C12W C10W 119.1(14) . . ?
C14W C13W C12W 121.9(16) . . ?
C14W C13W H13G 119.1 . . ?
C12W C13W H13G 119.1 . . ?
C13W C14W C15W 119.1(16) . . ?
C13W C14W H14G 120.4 . . ?
C15W C14W H14G 120.4 . . ?
C18W C17W C16W 118.8(16) . . ?
C18W C17W H17G 120.6 . . ?
C16W C17W H17G 120.6 . . ?
C17W C18W C19W 120.9(17) . . ?
C17W C18W H18G 119.5 . . ?
C19W C18W H18G 119.5 . . ?
C20W C19W C18W 121.6(17) . . ?
C20W C19W H19G 119.2 . . ?
C18W C19W H19G 119.2 . . ?
C19W C20W C15W 118.6(17) . . ?
C19W C20W H20G 120.7 . . ?
C15W C20W H20G 120.7 . . ?
C10W C21W H21S 109.5 . . ?
C10W C21W H21T 109.5 . . ?
H21S C21W H21T 109.5 . . ?
C10W C21W H21U 109.5 . . ?
H21S C21W H21U 109.5 . . ?
H21T C21W H21U 109.5 . . ?
C3F C1E C2E 119.3(8) . . ?
C3F C1E O1E 123.7(8) . . ?
C2E C1E O1E 116.8(8) . . ?
C3E C2E C1E 121.6(8) . . ?
C3E C2E H2EA 119.2 . . ?
C1E C2E H2EA 119.2 . . ?
C2E C3E C1F 118.3(8) . . ?
C2E C3E H3EA 120.9 . . ?
C1F C3E H3EA 120.9 . . ?
O1E C4E C5E 109.7(7) . . ?
O1E C4E H4EA 109.7 . . ?
C5E C4E H4EA 109.7 . . ?
O1E C4E H4EB 109.7 . . ?
C5E C4E H4EB 109.7 . . ?
H4EA C4E H4EB 108.2 . . ?
N2E C5E C4E 108.0(6) . . ?
N2E C5E H5EA 110.1 . . ?
C4E C5E H5EA 110.1 . . ?
N2E C5E H5EB 110.1 . . ?
C4E C5E H5EB 110.1 . . ?
H5EA C5E H5EB 108.4 . . ?
N1E C6E N2E 111.1(9) . . ?
N1E C6E C9E 116.7(8) . . ?
N2E C6E C9E 132.2(8) . . ?
N2E C7E C8E 103.5(8) . . ?
N2E C7E H7EA 128.3 . . ?
C8E C7E H7EA 128.3 . . ?
N1E C8E C7E 111.5(9) . . ?
N1E C8E H8EA 124.2 . . ?
C7E C8E H8EA 124.2 . . ?
N3E C9E C6E 111.2(8) . . ?
N3E C9E H9EA 124.4 . . ?
C6E C9E H9EA 124.4 . . ?
N3E C10E C21E 114.5(9) . . ?
N3E C10E C12E 111.3(9) . . ?
C21E C10E C12E 109.1(8) . . ?
N3E C10E H10H 107.2 . . ?
C21E C10E H10H 107.2 . . ?
C12E C10E H10H 107.2 . . ?
C14E C15E C16E 119.2(10) . . ?
C14E C15E C20E 121.5(13) . . ?
C16E C15E C20E 119.3(11) . . ?
C15E C16E C11E 118.4(10) . . ?
C15E C16E C17E 120.9(11) . . ?
C11E C16E C17E 120.7(12) . . ?
C12E C11E C16E 121.3(11) . . ?
C12E C11E H11H 119.3 . . ?
C16E C11E H11H 119.3 . . ?
C11E C12E C13E 118.7(10) . . ?
C11E C12E C10E 118.4(10) . . ?
C13E C12E C10E 122.8(10) . . ?
C14E C13E C12E 122.7(11) . . ?
C14E C13E H13H 118.7 . . ?
C12E C13E H13H 118.7 . . ?
C13E C14E C15E 119.6(11) . . ?
C13E C14E H14H 120.2 . . ?
C15E C14E H14H 120.2 . . ?
C18E C17E C16E 116.5(12) . . ?
C18E C17E H17H 121.7 . . ?
C16E C17E H17H 121.7 . . ?
C17E C18E C19E 123.0(13) . . ?
C17E C18E H18H 118.5 . . ?
C19E C18E H18H 118.5 . . ?
C20E C19E C18E 121.2(14) . . ?
C20E C19E H19H 119.4 . . ?
C18E C19E H19H 119.4 . . ?
C19E C20E C15E 119.1(13) . . ?
C19E C20E H20H 120.4 . . ?
C15E C20E H20H 120.4 . . ?
C10E C21E H21V 109.5 . . ?
C10E C21E H21W 109.5 . . ?
H21V C21E H21W 109.5 . . ?
C10E C21E H21X 109.5 . . ?
H21V C21E H21X 109.5 . . ?
H21W C21E H21X 109.5 . . ?
N3E C10V C12V 117.9(18) . . ?
N3E C10V C21V 114.6(16) . . ?
C12V C10V C21V 110.3(14) . . ?
N3E C10V H10I 104.1 . . ?
C12V C10V H10I 104.1 . . ?
C21V C10V H10I 104.1 . . ?
C16V C15V C20V 119.2(16) . . ?
C16V C15V C14V 119.4(16) . . ?
C20V C15V C14V 121(2) . . ?
C15V C16V C17V 120.2(16) . . ?
C15V C16V C11V 118.4(16) . . ?
C17V C16V C11V 121(2) . . ?
C12V C11V C16V 121.3(17) . . ?
C12V C11V H11I 119.3 . . ?
C16V C11V H11I 119.3 . . ?
C11V C12V C13V 119.6(15) . . ?
C11V C12V C10V 122.0(15) . . ?
C13V C12V C10V 118.5(15) . . ?
C14V C13V C12V 121.3(17) . . ?
C14V C13V H13I 119.3 . . ?
C12V C13V H13I 119.3 . . ?
C13V C14V C15V 120.0(18) . . ?
C13V C14V H14I 120.0 . . ?
C15V C14V H14I 120.0 . . ?
C18V C17V C16V 119.1(17) . . ?
C18V C17V H17I 120.5 . . ?
C16V C17V H17I 120.5 . . ?
C17V C18V C19V 120.5(17) . . ?
C17V C18V H18I 119.8 . . ?
C19V C18V H18I 119.8 . . ?
C20V C19V C18V 121.9(18) . . ?
C20V C19V H19I 119.1 . . ?
C18V C19V H19I 119.1 . . ?
C19V C20V C15V 119.1(17) . . ?
C19V C20V H20I 120.5 . . ?
C15V C20V H20I 120.5 . . ?
C10V C21V H21Y 109.5 . . ?
C10V C21V H21Z 109.5 . . ?
H21Y C21V H21Z 109.5 . . ?
C10V C21V H22A 109.5 . . ?
H21Y C21V H22A 109.5 . . ?
H21Z C21V H22A 109.5 . . ?
C2F C1F C3E 120.8(8) . . ?
C2F C1F O1F 115.8(7) . . ?
C3E C1F O1F 123.4(8) . . ?
C1F C2F C3F 122.9(8) . . ?
C1F C2F H2FA 118.6 . . ?
C3F C2F H2FA 118.6 . . ?
C1E C3F C2F 117.0(8) . . ?
C1E C3F H3FA 121.5 . . ?
C2F C3F H3FA 121.5 . . ?
O1F C4F C5F 104.8(6) . . ?
O1F C4F H4FA 110.8 . . ?
C5F C4F H4FA 110.8 . . ?
O1F C4F H4FB 110.8 . . ?
C5F C4F H4FB 110.8 . . ?
H4FA C4F H4FB 108.9 . . ?
N2F C5F C4F 110.4(7) . . ?
N2F C5F H5FA 109.6 . . ?
C4F C5F H5FA 109.6 . . ?
N2F C5F H5FB 109.6 . . ?
C4F C5F H5FB 109.6 . . ?
H5FA C5F H5FB 108.1 . . ?
N1F C6F N2F 109.2(8) . . ?
N1F C6F C9F 116.2(8) . . ?
N2F C6F C9F 134.5(9) . . ?
C8F C7F N2F 110.5(9) . . ?
C8F C7F H7FA 124.8 . . ?
N2F C7F H7FA 124.8 . . ?
C7F C8F N1F 108.3(9) . . ?
C7F C8F H8FA 125.9 . . ?
N1F C8F H8FA 125.9 . . ?
N3F C9F C6F 113.4(8) . . ?
N3F C9F H9FA 123.3 . . ?
C6F C9F H9FA 123.3 . . ?
C21F C10F C12F 112.9(6) . . ?
C21F C10F N3F 116.0(7) . . ?
C12F C10F N3F 110.8(6) . . ?
C21F C10F H10J 105.4 . . ?
C12F C10F H10J 105.4 . . ?
N3F C10F H10J 105.4 . . ?
C16F C15F C14F 118.5(8) . . ?
C16F C15F C20F 118.4(8) . . ?
C14F C15F C20F 123.0(8) . . ?
C15F C16F C17F 120.1(7) . . ?
C15F C16F C11F 118.5(7) . . ?
C17F C16F C11F 121.4(8) . . ?
C12F C11F C16F 120.5(7) . . ?
C12F C11F H11J 119.7 . . ?
C16F C11F H11J 119.7 . . ?
C11F C12F C13F 119.6(7) . . ?
C11F C12F C10F 123.6(7) . . ?
C13F C12F C10F 116.7(7) . . ?
C14F C13F C12F 121.9(8) . . ?
C14F C13F H13J 119.1 . . ?
C12F C13F H13J 119.1 . . ?
C13F C14F C15F 120.8(8) . . ?
C13F C14F H14J 119.6 . . ?
C15F C14F H14J 119.6 . . ?
C18F C17F C16F 120.5(8) . . ?
C18F C17F H17J 119.8 . . ?
C16F C17F H17J 119.8 . . ?
C17F C18F C19F 120.3(9) . . ?
C17F C18F H18J 119.8 . . ?
C19F C18F H18J 119.8 . . ?
C20F C19F C18F 120.3(9) . . ?
C20F C19F H19J 119.8 . . ?
C18F C19F H19J 119.8 . . ?
C19F C20F C15F 120.2(9) . . ?
C19F C20F H20J 119.9 . . ?
C15F C20F H20J 119.9 . . ?
C10F C21F H22B 109.5 . . ?
C10F C21F H22C 109.5 . . ?
H22B C21F H22C 109.5 . . ?
C10F C21F H22D 109.5 . . ?
H22B C21F H22D 109.5 . . ?
H22C C21F H22D 109.5 . . ?
C2G C1G O1G 117.8(9) . . ?
C2G C1G C3H 118.8(10) . . ?
O1G C1G C3H 123.3(9) . . ?
C1G C2G C3G 122.0(9) . . ?
C1G C2G H2GA 119.0 . . ?
C3G C2G H2GA 119.0 . . ?
C2G C3G C1H 119.2(9) . . ?
C2G C3G H3GA 120.4 . . ?
C1H C3G H3GA 120.4 . . ?
O1G C4G C5G 104.1(7) . . ?
O1G C4G H4GA 110.9 . . ?
C5G C4G H4GA 110.9 . . ?
O1G C4G H4GB 110.9 . . ?
C5G C4G H4GB 110.9 . . ?
H4GA C4G H4GB 109.0 . . ?
N2G C5G C4G 112.3(8) . . ?
N2G C5G H5GA 109.1 . . ?
C4G C5G H5GA 109.1 . . ?
N2G C5G H5GB 109.1 . . ?
C4G C5G H5GB 109.1 . . ?
H5GA C5G H5GB 107.9 . . ?
N1G C6G N2G 110.1(7) . . ?
N1G C6G C9G 115.4(7) . . ?
N2G C6G C9G 134.5(8) . . ?
N2G C7G C8G 104.8(8) . . ?
N2G C7G H7GA 127.6 . . ?
C8G C7G H7GA 127.6 . . ?
N1G C8G C7G 111.5(9) . . ?
N1G C8G H8GA 124.2 . . ?
C7G C8G H8GA 124.2 . . ?
N3G C9G C6G 116.3(7) . . ?
N3G C9G H9GA 121.9 . . ?
C6G C9G H9GA 121.9 . . ?
N3G C10G C12G 114.1(6) . . ?
N3G C10G C21G 112.9(7) . . ?
C12G C10G C21G 108.9(6) . . ?
N3G C10G H10K 106.8 . . ?
C12G C10G H10K 106.8 . . ?
C21G C10G H10K 106.8 . . ?
C16G C15G C20G 117.8(8) . . ?
C16G C15G C14G 118.8(7) . . ?
C20G C15G C14G 123.4(9) . . ?
C15G C16G C11G 119.0(7) . . ?
C15G C16G C17G 119.0(7) . . ?
C11G C16G C17G 121.9(8) . . ?
C12G C11G C16G 121.1(7) . . ?
C12G C11G H11K 119.4 . . ?
C16G C11G H11K 119.4 . . ?
C11G C12G C13G 119.6(7) . . ?
C11G C12G C10G 124.4(7) . . ?
C13G C12G C10G 115.9(7) . . ?
C14G C13G C12G 121.1(7) . . ?
C14G C13G H13K 119.4 . . ?
C12G C13G H13K 119.4 . . ?
C13G C14G C15G 120.3(8) . . ?
C13G C14G H14K 119.9 . . ?
C15G C14G H14K 119.9 . . ?
C18G C17G C16G 119.0(9) . . ?
C18G C17G H17K 120.5 . . ?
C16G C17G H17K 120.5 . . ?
C17G C18G C19G 121.1(10) . . ?
C17G C18G H18K 119.5 . . ?
C19G C18G H18K 119.5 . . ?
C20G C19G C18G 120.4(10) . . ?
C20G C19G H19K 119.8 . . ?
C18G C19G H19K 119.8 . . ?
C19G C20G C15G 122.4(10) . . ?
C19G C20G H20K 118.8 . . ?
C15G C20G H20K 118.8 . . ?
C10G C21G H22E 109.5 . . ?
C10G C21G H22F 109.5 . . ?
H22E C21G H22F 109.5 . . ?
C10G C21G H22G 109.5 . . ?
H22E C21G H22G 109.5 . . ?
H22F C21G H22G 109.5 . . ?
C2H C1H O1H 115.9(8) . . ?
C2H C1H C3G 119.7(9) . . ?
O1H C1H C3G 124.4(8) . . ?
C1H C2H C3H 122.5(9) . . ?
C1H C2H H2HA 118.7 . . ?
C3H C2H H2HA 118.7 . . ?
C2H C3H C1G 117.7(9) . . ?
C2H C3H H3HA 121.2 . . ?
C1G C3H H3HA 121.2 . . ?
O1H C4H C5H 104.7(7) . . ?
O1H C4H H4HA 110.8 . . ?
C5H C4H H4HA 110.8 . . ?
O1H C4H H4HB 110.8 . . ?
C5H C4H H4HB 110.8 . . ?
H4HA C4H H4HB 108.9 . . ?
N2H C5H C4H 108.5(7) . . ?
N2H C5H H5HA 110.0 . . ?
C4H C5H H5HA 110.0 . . ?
N2H C5H H5HB 110.0 . . ?
C4H C5H H5HB 110.0 . . ?
H5HA C5H H5HB 108.4 . . ?
N1H C6H N2H 108.1(8) . . ?
N1H C6H C9H 119.4(8) . . ?
N2H C6H C9H 132.3(9) . . ?
C8H C7H N2H 107.7(8) . . ?
C8H C7H H7HA 126.1 . . ?
N2H C7H H7HA 126.1 . . ?
C7H C8H N1H 109.6(9) . . ?
C7H C8H H8HA 125.2 . . ?
N1H C8H H8HA 125.2 . . ?
N3H C9H C6H 111.9(8) . . ?
N3H C9H H9HA 124.0 . . ?
C6H C9H H9HA 124.0 . . ?
N3H C10H C12H 112.5(6) . . ?
N3H C10H C21H 115.9(6) . . ?
C12H C10H C21H 109.6(6) . . ?
N3H C10H H10L 106.0 . . ?
C12H C10H H10L 106.0 . . ?
C21H C10H H10L 106.0 . . ?
C16H C15H C14H 122.3(8) . . ?
C16H C15H C20H 118.7(9) . . ?
C14H C15H C20H 119.0(10) . . ?
C15H C16H C17H 122.1(9) . . ?
C15H C16H C11H 120.8(8) . . ?
C17H C16H C11H 117.1(9) . . ?
C12H C11H C16H 116.4(8) . . ?
C12H C11H H11L 121.8 . . ?
C16H C11H H11L 121.8 . . ?
C11H C12H C13H 119.7(7) . . ?
C11H C12H C10H 123.1(8) . . ?
C13H C12H C10H 117.1(7) . . ?
C14H C13H C12H 124.6(8) . . ?
C14H C13H H13L 117.7 . . ?
C12H C13H H13L 117.7 . . ?
C13H C14H C15H 116.2(9) . . ?
C13H C14H H14L 121.9 . . ?
C15H C14H H14L 121.9 . . ?
C18H C17H C16H 117.2(10) . . ?
C18H C17H H17L 121.4 . . ?
C16H C17H H17L 121.4 . . ?
C17H C18H C19H 122.9(11) . . ?
C17H C18H H18L 118.6 . . ?
C19H C18H H18L 118.6 . . ?
C20H C19H C18H 121.8(10) . . ?
C20H C19H H19L 119.1 . . ?
C18H C19H H19L 119.1 . . ?
C19H C20H C15H 117.1(10) . . ?
C19H C20H H20L 121.4 . . ?
C15H C20H H20L 121.4 . . ?
C10H C21H H22H 109.5 . . ?
C10H C21H H22I 109.5 . . ?
H22H C21H H22I 109.5 . . ?
C10H C21H H22J 109.5 . . ?
H22H C21H H22J 109.5 . . ?
H22I C21H H22J 109.5 . . ?
O1I C1I C2I 115.5(8) . . ?
O1I C1I C3J 125.1(9) . . ?
C2I C1I C3J 119.4(9) . . ?
C1I C2I C3I 122.4(9) . . ?
C1I C2I H2IA 118.8 . . ?
C3I C2I H2IA 118.8 . . ?
C1J C3I C2I 116.3(9) . . ?
C1J C3I H3IA 121.9 . . ?
C2I C3I H3IA 121.9 . . ?
O1I C4I C5I 105.8(8) . . ?
O1I C4I H4IA 110.6 . . ?
C5I C4I H4IA 110.6 . . ?
O1I C4I H4IB 110.6 . . ?
C5I C4I H4IB 110.6 . . ?
H4IA C4I H4IB 108.7 . . ?
N2I C5I C4I 112.6(9) . . ?
N2I C5I H5IA 109.1 . . ?
C4I C5I H5IA 109.1 . . ?
N2I C5I H5IB 109.1 . . ?
C4I C5I H5IB 109.1 . . ?
H5IA C5I H5IB 107.8 . . ?
N2I C6I N1I 110.9(8) . . ?
N2I C6I C9I 132.0(9) . . ?
N1I C6I C9I 117.2(8) . . ?
C8I C7I N2I 108.7(9) . . ?
C8I C7I H7IA 125.6 . . ?
N2I C7I H7IA 125.6 . . ?
C7I C8I N1I 109.1(9) . . ?
C7I C8I H8IA 125.4 . . ?
N1I C8I H8IA 125.4 . . ?
N3I C9I C6I 113.9(8) . . ?
N3I C9I H9IA 123.0 . . ?
C6I C9I H9IA 123.0 . . ?
N3I C10I C12I 112.4(7) . . ?
N3I C10I C21I 113.7(7) . . ?
C12I C10I C21I 109.3(6) . . ?
N3I C10I H10M 107.0 . . ?
C12I C10I H10M 107.0 . . ?
C21I C10I H10M 107.0 . . ?
C16I C15I C14I 119.9(8) . . ?
C16I C15I C20I 121.5(10) . . ?
C14I C15I C20I 118.6(11) . . ?
C15I C16I C17I 117.7(9) . . ?
C15I C16I C11I 119.2(8) . . ?
C17I C16I C11I 123.0(10) . . ?
C12I C11I C16I 119.8(9) . . ?
C12I C11I H11M 120.1 . . ?
C16I C11I H11M 120.1 . . ?
C11I C12I C13I 118.8(8) . . ?
C11I C12I C10I 121.9(8) . . ?
C13I C12I C10I 119.2(8) . . ?
C14I C13I C12I 124.2(9) . . ?
C14I C13I H13M 117.9 . . ?
C12I C13I H13M 117.9 . . ?
C13I C14I C15I 117.9(9) . . ?
C13I C14I H14M 121.0 . . ?
C15I C14I H14M 121.0 . . ?
C18I C17I C16I 118.8(10) . . ?
C18I C17I H17M 120.6 . . ?
C16I C17I H17M 120.6 . . ?
C17I C18I C19I 124.6(12) . . ?
C17I C18I H18M 117.7 . . ?
C19I C18I H18M 117.7 . . ?
C20I C19I C18I 119.0(12) . . ?
C20I C19I H19M 120.5 . . ?
C18I C19I H19M 120.5 . . ?
C19I C20I C15I 118.3(11) . . ?
C19I C20I H20M 120.9 . . ?
C15I C20I H20M 120.9 . . ?
C10I C21I H22K 109.5 . . ?
C10I C21I H22L 109.5 . . ?
H22K C21I H22L 109.5 . . ?
C10I C21I H22M 109.5 . . ?
H22K C21I H22M 109.5 . . ?
H22L C21I H22M 109.5 . . ?
C3I C1J O1J 121.7(9) . . ?
C3I C1J C2J 121.7(9) . . ?
O1J C1J C2J 116.0(8) . . ?
C3J C2J C1J 121.2(9) . . ?
C3J C2J H2JA 119.4 . . ?
C1J C2J H2JA 119.4 . . ?
C2J C3J C1I 118.8(9) . . ?
C2J C3J H3JA 120.6 . . ?
C1I C3J H3JA 120.6 . . ?
O1J C4J C5J 105.8(8) . . ?
O1J C4J H4JA 110.6 . . ?
C5J C4J H4JA 110.6 . . ?
O1J C4J H4JB 110.6 . . ?
C5J C4J H4JB 110.6 . . ?
H4JA C4J H4JB 108.7 . . ?
N2J C5J C4J 111.1(8) . . ?
N2J C5J H5JA 109.4 . . ?
C4J C5J H5JA 109.4 . . ?
N2J C5J H5JB 109.4 . . ?
C4J C5J H5JB 109.4 . . ?
H5JA C5J H5JB 108.0 . . ?
N1J C6J N2J 109.3(8) . . ?
N1J C6J C9J 116.6(8) . . ?
N2J C6J C9J 134.0(8) . . ?
C8J C7J N2J 106.9(9) . . ?
C8J C7J H7JA 126.6 . . ?
N2J C7J H7JA 126.6 . . ?
C7J C8J N1J 109.5(9) . . ?
C7J C8J H8JA 125.2 . . ?
N1J C8J H8JA 125.2 . . ?
N3J C9J C6J 113.8(7) . . ?
N3J C9J H9JA 123.1 . . ?
C6J C9J H9JA 123.1 . . ?
C21J C10J N3J 116.6(11) . . ?
C21J C10J C12J 114.8(10) . . ?
N3J C10J C12J 113.1(11) . . ?
C21J C10J H10N 103.3 . . ?
N3J C10J H10N 103.3 . . ?
C12J C10J H10N 103.3 . . ?
C16J C15J C14J 116.8(12) . . ?
C16J C15J C20J 119.9(13) . . ?
C14J C15J C20J 123.3(15) . . ?
C15J C16J C11J 119.3(12) . . ?
C15J C16J C17J 116.7(12) . . ?
C11J C16J C17J 124.0(15) . . ?
C12J C11J C16J 122.6(13) . . ?
C12J C11J H11N 118.7 . . ?
C16J C11J H11N 118.7 . . ?
C11J C12J C13J 117.4(12) . . ?
C11J C12J C10J 122.7(13) . . ?
C13J C12J C10J 119.9(12) . . ?
C14J C13J C12J 122.2(14) . . ?
C14J C13J H13N 118.9 . . ?
C12J C13J H13N 118.9 . . ?
C13J C14J C15J 121.6(14) . . ?
C13J C14J H14N 119.2 . . ?
C15J C14J H14N 119.2 . . ?
C18J C17J C16J 120.9(14) . . ?
C18J C17J H17N 119.5 . . ?
C16J C17J H17N 119.5 . . ?
C17J C18J C19J 122.5(14) . . ?
C17J C18J H18N 118.7 . . ?
C19J C18J H18N 118.7 . . ?
C20J C19J C18J 117.8(14) . . ?
C20J C19J H19N 121.1 . . ?
C18J C19J H19N 121.1 . . ?
C19J C20J C15J 121.9(15) . . ?
C19J C20J H20N 119.0 . . ?
C15J C20J H20N 119.0 . . ?
C10J C21J H22N 109.5 . . ?
C10J C21J H22O 109.5 . . ?
H22N C21J H22O 109.5 . . ?
C10J C21J H22P 109.5 . . ?
H22N C21J H22P 109.5 . . ?
H22O C21J H22P 109.5 . . ?
N3J C10Q C12Q 107.1(12) . . ?
N3J C10Q C21Q 112.1(14) . . ?
C12Q C10Q C21Q 110.3(13) . . ?
N3J C10Q H10O 109.1 . . ?
C12Q C10Q H10O 109.1 . . ?
C21Q C10Q H10O 109.1 . . ?
C16Q C15Q C14Q 118.9(13) . . ?
C16Q C15Q C20Q 117.5(13) . . ?
C14Q C15Q C20Q 123.6(16) . . ?
C15Q C16Q C11Q 119.0(13) . . ?
C15Q C16Q C17Q 120.7(13) . . ?
C11Q C16Q C17Q 120.3(16) . . ?
C12Q C11Q C16Q 121.4(15) . . ?
C12Q C11Q H11O 119.3 . . ?
C16Q C11Q H11O 119.3 . . ?
C11Q C12Q C13Q 119.0(13) . . ?
C11Q C12Q C10Q 121.2(14) . . ?
C13Q C12Q C10Q 119.7(13) . . ?
C14Q C13Q C12Q 122.2(14) . . ?
C14Q C13Q H13O 118.9 . . ?
C12Q C13Q H13O 118.9 . . ?
C13Q C14Q C15Q 119.4(14) . . ?
C13Q C14Q H14O 120.3 . . ?
C15Q C14Q H14O 120.3 . . ?
C18Q C17Q C16Q 119.6(14) . . ?
C18Q C17Q H17O 120.2 . . ?
C16Q C17Q H17O 120.2 . . ?
C17Q C18Q C19Q 119.5(15) . . ?
C17Q C18Q H18O 120.2 . . ?
C19Q C18Q H18O 120.2 . . ?
C20Q C19Q C18Q 122.6(16) . . ?
C20Q C19Q H19O 118.7 . . ?
C18Q C19Q H19O 118.7 . . ?
C19Q C20Q C15Q 119.9(15) . . ?
C19Q C20Q H20O 120.0 . . ?
C15Q C20Q H20O 120.0 . . ?
C10Q C21Q H22Q 109.5 . . ?
C10Q C21Q H22R 109.5 . . ?
H22Q C21Q H22R 109.5 . . ?
C10Q C21Q H22S 109.5 . . ?
H22Q C21Q H22S 109.5 . . ?
H22R C21Q H22S 109.5 . . ?
C3L C1K C2K 116.2(11) . . ?
C3L C1K O1K 121.2(10) . . ?
C2K C1K O1K 122.5(10) . . ?
C3K C2K C1K 122.7(11) . . ?
C3K C2K H2KA 118.7 . . ?
C1K C2K H2KA 118.7 . . ?
C2K C3K C1L 117.3(11) . . ?
C2K C3K H3KA 121.3 . . ?
C1L C3K H3KA 121.3 . . ?
O1K C4K C5K 107.6(10) . . ?
O1K C4K H4KA 110.2 . . ?
C5K C4K H4KA 110.2 . . ?
O1K C4K H4KB 110.2 . . ?
C5K C4K H4KB 110.2 . . ?
H4KA C4K H4KB 108.5 . . ?
N2K C5K C4K 110.9(8) . . ?
N2K C5K H5KA 109.5 . . ?
C4K C5K H5KA 109.5 . . ?
N2K C5K H5KB 109.5 . . ?
C4K C5K H5KB 109.5 . . ?
H5KA C5K H5KB 108.1 . . ?
N1K C6K C9K 119.9(9) . . ?
N1K C6K N2K 110.4(8) . . ?
C9K C6K N2K 129.6(10) . . ?
N2K C7K C8K 110.9(9) . . ?
N2K C7K H7KA 124.5 . . ?
C8K C7K H7KA 124.5 . . ?
C7K C8K N1K 105.5(9) . . ?
C7K C8K H8KA 127.2 . . ?
N1K C8K H8KA 127.2 . . ?
C6K C9K N3K 113.8(8) . . ?
C6K C9K H9KA 123.1 . . ?
N3K C9K H9KA 123.1 . . ?
N3K C10K C12K 114.6(8) . . ?
N3K C10K C21K 113.8(10) . . ?
C12K C10K C21K 108.8(9) . . ?
N3K C10K H10P 106.3 . . ?
C12K C10K H10P 106.3 . . ?
C21K C10K H10P 106.3 . . ?
C16K C15K C14K 120.2(9) . . ?
C16K C15K C20K 120.6(10) . . ?
C14K C15K C20K 119.2(11) . . ?
C15K C16K C17K 117.5(9) . . ?
C15K C16K C11K 120.2(9) . . ?
C17K C16K C11K 122.2(10) . . ?
C12K C11K C16K 119.3(10) . . ?
C12K C11K H11P 120.3 . . ?
C16K C11K H11P 120.3 . . ?
C11K C12K C13K 119.3(9) . . ?
C11K C12K C10K 122.4(10) . . ?
C13K C12K C10K 118.3(10) . . ?
C14K C13K C12K 124.0(11) . . ?
C14K C13K H13P 118.0 . . ?
C12K C13K H13P 118.0 . . ?
C13K C14K C15K 116.8(11) . . ?
C13K C14K H14P 121.6 . . ?
C15K C14K H14P 121.6 . . ?
C18K C17K C16K 120.8(11) . . ?
C18K C17K H17P 119.6 . . ?
C16K C17K H17P 119.6 . . ?
C17K C18K C19K 121.8(11) . . ?
C17K C18K H18P 119.1 . . ?
C19K C18K H18P 119.1 . . ?
C20K C19K C18K 120.0(12) . . ?
C20K C19K H19P 120.0 . . ?
C18K C19K H19P 120.0 . . ?
C19K C20K C15K 119.1(12) . . ?
C19K C20K H20P 120.4 . . ?
C15K C20K H20P 120.4 . . ?
C10K C21K H22T 109.5 . . ?
C10K C21K H22U 109.5 . . ?
H22T C21K H22U 109.5 . . ?
C10K C21K H22V 109.5 . . ?
H22T C21K H22V 109.5 . . ?
H22U C21K H22V 109.5 . . ?
N3K C10P C12P 109.5(12) . . ?
N3K C10P C21P 114.3(14) . . ?
C12P C10P C21P 109.7(14) . . ?
N3K C10P H10Q 107.7 . . ?
C12P C10P H10Q 107.7 . . ?
C21P C10P H10Q 107.7 . . ?
C16P C15P C14P 118.9(14) . . ?
C16P C15P C20P 118.4(13) . . ?
C14P C15P C20P 122.7(17) . . ?
C15P C16P C17P 121.0(13) . . ?
C15P C16P C11P 119.2(14) . . ?
C17P C16P C11P 119.8(16) . . ?
C12P C11P C16P 121.2(15) . . ?
C12P C11P H11Q 119.4 . . ?
C16P C11P H11Q 119.4 . . ?
C11P C12P C13P 119.6(14) . . ?
C11P C12P C10P 121.0(14) . . ?
C13P C12P C10P 119.4(13) . . ?
C14P C13P C12P 121.0(15) . . ?
C14P C13P H13Q 119.5 . . ?
C12P C13P H13Q 119.5 . . ?
C13P C14P C15P 120.2(15) . . ?
C13P C14P H14Q 119.9 . . ?
C15P C14P H14Q 119.9 . . ?
C18P C17P C16P 119.4(15) . . ?
C18P C17P H17Q 120.3 . . ?
C16P C17P H17Q 120.3 . . ?
C17P C18P C19P 119.2(16) . . ?
C17P C18P H18Q 120.4 . . ?
C19P C18P H18Q 120.4 . . ?
C20P C19P C18P 122.7(17) . . ?
C20P C19P H19Q 118.6 . . ?
C18P C19P H19Q 118.6 . . ?
C19P C20P C15P 119.2(16) . . ?
C19P C20P H20Q 120.4 . . ?
C15P C20P H20Q 120.4 . . ?
C10P C21P H22W 109.5 . . ?
C10P C21P H22X 109.5 . . ?
H22W C21P H22X 109.5 . . ?
C10P C21P H22Y 109.5 . . ?
H22W C21P H22Y 109.5 . . ?
H22X C21P H22Y 109.5 . . ?
C2L C1L C3K 120.9(10) . . ?
C2L C1L O1L 116.4(9) . . ?
C3K C1L O1L 122.5(10) . . ?
C3L C2L C1L 119.2(10) . . ?
C3L C2L H2LA 120.4 . . ?
C1L C2L H2LA 120.4 . . ?
C1K C3L C2L 123.3(11) . . ?
C1K C3L H3LA 118.4 . . ?
C2L C3L H3LA 118.4 . . ?
O1L C4L C5L 107.9(8) . . ?
O1L C4L H4LA 110.1 . . ?
C5L C4L H4LA 110.1 . . ?
O1L C4L H4LB 110.1 . . ?
C5L C4L H4LB 110.1 . . ?
H4LA C4L H4LB 108.4 . . ?
C4L C5L N2L 110.5(8) . . ?
C4L C5L H5LA 109.5 . . ?
N2L C5L H5LA 109.5 . . ?
C4L C5L H5LB 109.5 . . ?
N2L C5L H5LB 109.5 . . ?
H5LA C5L H5LB 108.1 . . ?
N1L C6L N2L 113.9(8) . . ?
N1L C6L C9L 116.2(8) . . ?
N2L C6L C9L 129.9(9) . . ?
C8L C7L N2L 109.2(8) . . ?
C8L C7L H7LA 125.4 . . ?
N2L C7L H7LA 125.4 . . ?
C7L C8L N1L 109.9(8) . . ?
C7L C8L H8LA 125.0 . . ?
N1L C8L H8LA 125.0 . . ?
N3L C9L C6L 115.1(8) . . ?
N3L C9L H9LA 122.4 . . ?
C6L C9L H9LA 122.4 . . ?
C12L C10L C21L 113.2(6) . . ?
C12L C10L N3L 111.8(7) . . ?
C21L C10L N3L 115.9(7) . . ?
C12L C10L H10R 104.9 . . ?
C21L C10L H10R 104.9 . . ?
N3L C10L H10R 104.9 . . ?
C14L C15L C16L 119.1(8) . . ?
C14L C15L C20L 122.0(9) . . ?
C16L C15L C20L 118.9(8) . . ?
C17L C16L C15L 121.1(8) . . ?
C17L C16L C11L 119.0(9) . . ?
C15L C16L C11L 119.8(8) . . ?
C12L C11L C16L 118.4(8) . . ?
C12L C11L H11R 120.8 . . ?
C16L C11L H11R 120.8 . . ?
C11L C12L C13L 119.9(8) . . ?
C11L C12L C10L 122.8(8) . . ?
C13L C12L C10L 117.2(8) . . ?
C14L C13L C12L 122.3(9) . . ?
C14L C13L H13R 118.9 . . ?
C12L C13L H13R 118.9 . . ?
C13L C14L C15L 120.5(8) . . ?
C13L C14L H14R 119.8 . . ?
C15L C14L H14R 119.8 . . ?
C16L C17L C18L 118.1(9) . . ?
C16L C17L H17R 120.9 . . ?
C18L C17L H17R 120.9 . . ?
C19L C18L C17L 122.4(10) . . ?
C19L C18L H18R 118.8 . . ?
C17L C18L H18R 118.8 . . ?
C20L C19L C18L 121.3(10) . . ?
C20L C19L H19R 119.3 . . ?
C18L C19L H19R 119.3 . . ?
C19L C20L C15L 117.8(10) . . ?
C19L C20L H20R 121.1 . . ?
C15L C20L H20R 121.1 . . ?
C10L C21L H22Z 109.5 . . ?
C10L C21L H23A 109.5 . . ?
H22Z C21L H23A 109.5 . . ?
C10L C21L H23B 109.5 . . ?
H22Z C21L H23B 109.5 . . ?
H23A C21L H23B 109.5 . . ?
N1E Fe1 N1C 89.7(3) . . ?
N1E Fe1 N1A 92.2(3) . . ?
N1C Fe1 N1A 90.9(3) . . ?
N1E Fe1 N3E 80.5(3) . . ?
N1C Fe1 N3E 91.1(3) . . ?
N1A Fe1 N3E 172.4(3) . . ?
N1E Fe1 N3A 92.2(3) . . ?
N1C Fe1 N3A 173.3(3) . . ?
N1A Fe1 N3A 82.5(3) . . ?
N3E Fe1 N3A 95.6(3) . . ?
N1E Fe1 N3C 169.6(3) . . ?
N1C Fe1 N3C 80.9(3) . . ?
N1A Fe1 N3C 92.5(3) . . ?
N3E Fe1 N3C 95.0(3) . . ?
N3A Fe1 N3C 97.6(3) . . ?
N1L Fe2 N1G 89.3(3) . . ?
N1L Fe2 N1B 94.2(3) . . ?
N1G Fe2 N1B 91.1(3) . . ?
N1L Fe2 N3G 89.4(3) . . ?
N1G Fe2 N3G 81.6(3) . . ?
N1B Fe2 N3G 171.8(3) . . ?
N1L Fe2 N3B 174.6(3) . . ?
N1G Fe2 N3B 92.8(3) . . ?
N1B Fe2 N3B 80.9(3) . . ?
N3G Fe2 N3B 95.7(2) . . ?
N1L Fe2 N3L 81.4(3) . . ?
N1G Fe2 N3L 169.3(3) . . ?
N1B Fe2 N3L 94.9(2) . . ?
N3G Fe2 N3L 92.9(3) . . ?
N3B Fe2 N3L 96.9(3) . . ?
N1I Fe3 N1H 90.4(3) . . ?
N1I Fe3 N1D 91.4(3) . . ?
N1H Fe3 N1D 92.0(3) . . ?
N1I Fe3 N3I 81.6(3) . . ?
N1H Fe3 N3I 90.4(3) . . ?
N1D Fe3 N3I 172.6(3) . . ?
N1I Fe3 N3H 171.7(3) . . ?
N1H Fe3 N3H 81.6(3) . . ?
N1D Fe3 N3H 90.9(2) . . ?
N3I Fe3 N3H 96.4(3) . . ?
N1I Fe3 N3D 94.0(3) . . ?
N1H Fe3 N3D 172.0(3) . . ?
N1D Fe3 N3D 81.2(3) . . ?
N3I Fe3 N3D 96.8(3) . . ?
N3H Fe3 N3D 94.3(3) . . ?
N1J Fe4 N1K 91.6(3) . . ?
N1J Fe4 N1F 92.6(3) . . ?
N1K Fe4 N1F 89.3(3) . . ?
N1J Fe4 N3F 172.3(3) . . ?
N1K Fe4 N3F 92.5(3) . . ?
N1F Fe4 N3F 81.0(3) . . ?
N1J Fe4 N3K 91.2(3) . . ?
N1K Fe4 N3K 81.0(3) . . ?
N1F Fe4 N3K 169.7(3) . . ?
N3F Fe4 N3K 95.9(3) . . ?
N1J Fe4 N3J 80.9(3) . . ?
N1K Fe4 N3J 172.5(3) . . ?
N1F Fe4 N3J 92.0(3) . . ?
N3F Fe4 N3J 95.0(3) . . ?
N3K Fe4 N3J 98.0(3) . . ?
C6A N1A C8A 105.3(7) . . ?
C6A N1A Fe1 113.9(5) . . ?
C8A N1A Fe1 140.7(6) . . ?
C6A N2A C7A 106.7(7) . . ?
C6A N2A C5A 125.0(7) . . ?
C7A N2A C5A 127.5(7) . . ?
C9A N3A C10A 113.7(9) . . ?
C9A N3A C10Z 118.9(13) . . ?
C10A N3A C10Z 10.2(10) . . ?
C9A N3A Fe1 113.8(5) . . ?
C10A N3A Fe1 132.5(8) . . ?
C10Z N3A Fe1 126.4(11) . . ?
C6B N1B C8B 108.8(7) . . ?
C6B N1B Fe2 111.8(6) . . ?
C8B N1B Fe2 139.3(6) . . ?
C7B N2B C6B 105.4(7) . . ?
C7B N2B C5B 125.9(7) . . ?
C6B N2B C5B 128.3(8) . . ?
C9B N3B C10B 116.9(6) . . ?
C9B N3B Fe2 115.0(5) . . ?
C10B N3B Fe2 128.0(4) . . ?
C6C N1C C8C 102.3(8) . . ?
C6C N1C Fe1 116.6(6) . . ?
C8C N1C Fe1 141.0(7) . . ?
C6C N2C C7C 105.1(8) . . ?
C6C N2C C5C 129.1(9) . . ?
C7C N2C C5C 125.8(9) . . ?
C9C N3C C10C 118.4(9) . . ?
C9C N3C C10X 117.9(17) . . ?
C10C N3C C10X 9.2(13) . . ?
C9C N3C Fe1 113.5(6) . . ?
C10C N3C Fe1 128.0(7) . . ?
C10X N3C Fe1 127.4(15) . . ?
C6D N1D C8D 105.8(7) . . ?
C6D N1D Fe3 113.5(6) . . ?
C8D N1D Fe3 140.6(6) . . ?
C6D N2D C7D 106.3(7) . . ?
C6D N2D C5D 127.6(8) . . ?
C7D N2D C5D 126.0(8) . . ?
C9D N3D C10W 120.3(15) . . ?
C9D N3D C10D 117.0(8) . . ?
C10W N3D C10D 6.3(11) . . ?
C9D N3D Fe3 113.5(6) . . ?
C10W N3D Fe3 125.3(14) . . ?
C10D N3D Fe3 129.3(6) . . ?
C6E N1E C8E 104.5(8) . . ?
C6E N1E Fe1 114.3(7) . . ?
C8E N1E Fe1 140.9(6) . . ?
C6E N2E C7E 109.4(7) . . ?
C6E N2E C5E 127.8(8) . . ?
C7E N2E C5E 122.6(8) . . ?
C9E N3E C10V 109.5(16) . . ?
C9E N3E C10E 119.1(9) . . ?
C10V N3E C10E 10(2) . . ?
C9E N3E Fe1 116.8(6) . . ?
C10V N3E Fe1 133.3(15) . . ?
C10E N3E Fe1 123.9(7) . . ?
C6F N1F C8F 106.2(8) . . ?
C6F N1F Fe4 112.9(6) . . ?
C8F N1F Fe4 140.8(7) . . ?
C7F N2F C6F 105.7(8) . . ?
C7F N2F C5F 129.9(8) . . ?
C6F N2F C5F 124.1(8) . . ?
C9F N3F C10F 117.8(7) . . ?
C9F N3F Fe4 116.4(6) . . ?
C10F N3F Fe4 125.8(5) . . ?
C6G N1G C8G 104.3(7) . . ?
C6G N1G Fe2 113.8(5) . . ?
C8G N1G Fe2 141.8(6) . . ?
C7G N2G C6G 109.1(7) . . ?
C7G N2G C5G 123.2(8) . . ?
C6G N2G C5G 127.7(8) . . ?
C9G N3G C10G 121.7(7) . . ?
C9G N3G Fe2 112.9(6) . . ?
C10G N3G Fe2 125.3(4) . . ?
C6H N1H C8H 108.3(8) . . ?
C6H N1H Fe3 111.7(5) . . ?
C8H N1H Fe3 140.1(7) . . ?
C6H N2H C7H 106.2(8) . . ?
C6H N2H C5H 125.6(8) . . ?
C7H N2H C5H 128.0(8) . . ?
C9H N3H C10H 116.5(7) . . ?
C9H N3H Fe3 115.4(5) . . ?
C10H N3H Fe3 128.1(5) . . ?
C6I N1I C8I 105.3(7) . . ?
C6I N1I Fe3 112.3(5) . . ?
C8I N1I Fe3 142.2(7) . . ?
C6I N2I C7I 105.9(8) . . ?
C6I N2I C5I 129.1(10) . . ?
C7I N2I C5I 124.9(9) . . ?
C9I N3I C10I 118.1(8) . . ?
C9I N3I Fe3 115.0(6) . . ?
C10I N3I Fe3 126.8(5) . . ?
C6J N1J C8J 105.9(7) . . ?
C6J N1J Fe4 114.5(6) . . ?
C8J N1J Fe4 139.5(6) . . ?
C6J N2J C7J 108.3(7) . . ?
C6J N2J C5J 122.7(9) . . ?
C7J N2J C5J 128.3(8) . . ?
C9J N3J C10J 118.6(10) . . ?
C9J N3J C10Q 117.1(12) . . ?
C10J N3J C10Q 1.5(19) . . ?
C9J N3J Fe4 114.2(5) . . ?
C10J N3J Fe4 127.0(9) . . ?
C10Q N3J Fe4 128.4(11) . . ?
C6K N1K C8K 107.1(8) . . ?
C6K N1K Fe4 112.7(6) . . ?
C8K N1K Fe4 140.2(7) . . ?
C7K N2K C6K 106.1(8) . . ?
C7K N2K C5K 125.2(9) . . ?
C6K N2K C5K 128.7(9) . . ?
C9K N3K C10P 112.9(14) . . ?
C9K N3K C10K 123.0(9) . . ?
C10P N3K C10K 11.8(17) . . ?
C9K N3K Fe4 112.5(5) . . ?
C10P N3K Fe4 133.7(13) . . ?
C10K N3K Fe4 124.4(8) . . ?
C6L N1L C8L 103.6(7) . . ?
C6L N1L Fe2 114.8(6) . . ?
C8L N1L Fe2 140.4(6) . . ?
C6L N2L C7L 103.4(7) . . ?
C6L N2L C5L 126.8(9) . . ?
C7L N2L C5L 129.8(8) . . ?
C9L N3L C10L 120.1(6) . . ?
C9L N3L Fe2 112.1(6) . . ?
C10L N3L Fe2 127.8(5) . . ?
C1A O1A C4A 117.3(7) . . ?
C1B O1B C4B 117.1(6) . . ?
C1C O1C C4C 118.2(9) . . ?
C1D O1D C4D 115.1(7) . . ?
C1E O1E C4E 117.7(6) . . ?
C4F O1F C1F 118.0(6) . . ?
C1G O1G C4G 117.0(7) . . ?
C1H O1H C4H 117.7(7) . . ?
C1I O1I C4I 116.3(7) . . ?
C1J O1J C4J 119.0(7) . . ?
C4K O1K C1K 117.8(8) . . ?
C4L O1L C1L 119.5(8) . . ?
O3A S1A O4A 116.1(5) . . ?
O3A S1A O2A 114.8(4) . . ?
O4A S1A O2A 114.4(5) . . ?
O3A S1A C22A 102.5(5) . . ?
O4A S1A C22A 103.6(5) . . ?
O2A S1A C22A 102.9(5) . . ?
F3A C22A F2A 107.4(10) . . ?
F3A C22A F1A 106.6(10) . . ?
F2A C22A F1A 107.6(10) . . ?
F3A C22A S1A 113.1(8) . . ?
F2A C22A S1A 110.1(8) . . ?
F1A C22A S1A 111.8(8) . . ?
O3B S1B O4B 116.5(5) . . ?
O3B S1B O2B 114.9(4) . . ?
O4B S1B O2B 116.1(5) . . ?
O3B S1B C22B 105.0(5) . . ?
O4B S1B C22B 100.3(6) . . ?
O2B S1B C22B 100.4(5) . . ?
F3B C22B F1B 108.1(11) . . ?
F3B C22B F2B 108.6(11) . . ?
F1B C22B F2B 111.0(11) . . ?
F3B C22B S1B 110.7(10) . . ?
F1B C22B S1B 109.4(9) . . ?
F2B C22B S1B 109.1(9) . . ?
O2C S1C O4C 116.2(6) . . ?
O2C S1C O3C 116.3(5) . . ?
O4C S1C O3C 112.4(6) . . ?
O2C S1C C22C 104.0(5) . . ?
O4C S1C C22C 102.6(5) . . ?
O3C S1C C22C 102.9(5) . . ?
F3C C22C F1C 109.1(9) . . ?
F3C C22C F2C 105.0(9) . . ?
F1C C22C F2C 103.6(9) . . ?
F3C C22C S1C 112.2(8) . . ?
F1C C22C S1C 113.7(8) . . ?
F2C C22C S1C 112.6(7) . . ?
O2D S1D O3D 118.9(5) . . ?
O2D S1D O4D 113.3(5) . . ?
O3D S1D O4D 109.7(5) . . ?
O2D S1D C22D 104.8(5) . . ?
O3D S1D C22D 104.1(5) . . ?
O4D S1D C22D 104.5(5) . . ?
F2D C22D F1D 104.3(9) . . ?
F2D C22D F3D 106.8(9) . . ?
F1D C22D F3D 106.3(10) . . ?
F2D C22D S1D 113.7(8) . . ?
F1D C22D S1D 113.3(8) . . ?
F3D C22D S1D 111.8(8) . . ?
O4E S1E O3E 114.6(4) . . ?
O4E S1E O2E 115.7(4) . . ?
O3E S1E O2E 114.5(4) . . ?
O4E S1E C22E 103.2(5) . . ?
O3E S1E C22E 103.4(4) . . ?
O2E S1E C22E 103.0(4) . . ?
F3E C22E F2E 108.1(9) . . ?
F3E C22E F1E 107.6(9) . . ?
F2E C22E F1E 105.6(9) . . ?
F3E C22E S1E 114.5(8) . . ?
F2E C22E S1E 110.3(7) . . ?
F1E C22E S1E 110.4(7) . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.259 -0.123 0.258 2032 256 ' '
2 0.564 0.271 0.789 13 3 ' '
3 0.777 0.234 0.960 9 1 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        24.50
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.067
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 1847959'
_audit_update_record             
;
2018-06-07 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C276 H252 Fe4 N36 O12, 7(C F3 O3 S) [+ anion] [+ solvent]'
_chemical_formula_sum            'C283 H252 F21 Fe4 N36 O33 S7'
_chemical_formula_weight         5532.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           145
_space_group_name_H-M_alt        'P 32'
_space_group_name_Hall           'P 32'

_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'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'

_cell_length_a                   23.7520(11)
_cell_length_b                   23.7520(11)
_cell_length_c                   49.776(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     24319(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9803
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      20.09

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_F_000             8613
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.296
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6349
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            111340
_diffrn_reflns_av_unetI/netI     0.0902
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         0.990
_diffrn_reflns_theta_max         22.123
_diffrn_reflns_theta_full        22.123
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             39566
_reflns_number_gt                25052
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.971
_reflns_Friedel_fraction_max     0.964
_reflns_Friedel_fraction_full    0.964

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1204P)²+7.5784P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 9107 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.053(9)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         39566
_refine_ls_number_parameters     3751
_refine_ls_number_restraints     5722
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0788
_refine_ls_wR_factor_ref         0.2439
_refine_ls_wR_factor_gt          0.1967
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_restrained_S_all      1.176
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
C1A C 1.2293(11) 0.4965(6) 0.0490(4) 0.097 Uani 1 1 d . . . . .
H1AA H 1.2017 0.4581 0.0588 0.116 Uiso 1 1 calc R U . . .
C2A C 1.2896(8) 0.5109(6) 0.0444(3) 0.067 Uani 1 1 d . . . . .
C3A C 1.3275(7) 0.5675(6) 0.0283(3) 0.059 Uani 1 1 d . . . . .
C4A C 1.3906(9) 0.5835(9) 0.0212(4) 0.089 Uani 1 1 d . . . . .
H4AA H 1.4079 0.5577 0.0278 0.107 Uiso 1 1 calc R U . . .
C5A C 1.4275(9) 0.6346(11) 0.0052(5) 0.125 Uani 1 1 d . . . . .
H5AA H 1.4698 0.6445 -0.0001 0.150 Uiso 1 1 calc R U . . .
C6A C 1.3386(11) 0.4868(8) 0.0790(4) 0.116 Uani 1 1 d . . . . .
H6AA H 1.3044 0.4813 0.0919 0.139 Uiso 1 1 calc R U . . .
H6AB H 1.3749 0.5321 0.0803 0.139 Uiso 1 1 calc R U . . .
C7A C 1.3630(9) 0.4394(7) 0.0862(3) 0.081 Uani 1 1 d . . . . .
H7AA H 1.3968 0.4441 0.0733 0.098 Uiso 1 1 calc R U . . .
H7AB H 1.3819 0.4485 0.1045 0.098 Uiso 1 1 calc R U . . .
C8A C 1.2813(6) 0.3340(7) 0.0626(3) 0.054 Uani 1 1 d . . . . .
C9A C 1.2574(8) 0.3360(8) 0.1039(3) 0.070 Uani 1 1 d . . . . .
H9AA H 1.2596 0.3495 0.1220 0.084 Uiso 1 1 calc R U . . .
C10A C 1.2108(7) 0.2834(7) 0.0946(3) 0.059 Uani 1 1 d . . . . .
H10A H 1.1726 0.2522 0.1037 0.071 Uiso 1 1 calc R U . . .
C11A C 1.3087(7) 0.3453(6) 0.0361(3) 0.067 Uani 1 1 d . . . . .
H11A H 1.3478 0.3832 0.0309 0.081 Uiso 1 1 calc R U . . .
C12A C 1.2919(7) 0.3021(6) -0.0085(4) 0.070 Uani 1 1 d . . . . .
H12A H 1.2772 0.2569 -0.0149 0.084 Uiso 1 1 calc R U . . .
C13A C 1.2438(6) 0.3741(6) -0.0178(3) 0.053 Uani 1 1 d . . . . .
H13A H 1.2549 0.3904 0.0000 0.064 Uiso 1 1 calc R U . . .
C14A C 1.2578(7) 0.3284(7) -0.0258(3) 0.071 Uani 1 1 d . . . . .
C15A C 1.2450(7) 0.3080(8) -0.0540(3) 0.071 Uani 1 1 d . . . . .
H15A H 1.2565 0.2774 -0.0604 0.086 Uiso 1 1 calc R U . . .
C16A C 1.2167(9) 0.3319(7) -0.0717(3) 0.083 Uani 1 1 d . . . . .
H16A H 1.2099 0.3189 -0.0900 0.100 Uiso 1 1 calc R U . . .
C17A C 1.1989(7) 0.3745(7) -0.0621(3) 0.066 Uani 1 1 d . . . . .
C18A C 1.2134(7) 0.3989(6) -0.0346(3) 0.063 Uani 1 1 d . . . . .
C19A C 1.1942(7) 0.4431(7) -0.0276(3) 0.067 Uani 1 1 d . . . . .
H19A H 1.2000 0.4582 -0.0096 0.081 Uiso 1 1 calc R U . . .
C20A C 1.1665(8) 0.4665(8) -0.0463(4) 0.085 Uani 1 1 d . . . . .
H20A H 1.1553 0.4979 -0.0407 0.102 Uiso 1 1 calc R U . . .
C21A C 1.1555(9) 0.4457(10) -0.0715(3) 0.091 Uani 1 1 d . . . . .
H21A H 1.1394 0.4645 -0.0839 0.110 Uiso 1 1 calc R U . . .
C22A C 1.1671(8) 0.3970(8) -0.0798(4) 0.084 Uani 1 1 d . . . . .
H22A H 1.1541 0.3786 -0.0972 0.100 Uiso 1 1 calc R U . . .
C23A C 1.3662(7) 0.3432(8) -0.0145(4) 0.084 Uani 1 1 d . . . . .
H23A H 1.3735 0.3437 -0.0338 0.126 Uiso 1 1 calc R U . . .
H23B H 1.3828 0.3879 -0.0081 0.126 Uiso 1 1 calc R U . . .
H23C H 1.3890 0.3241 -0.0052 0.126 Uiso 1 1 calc R U . . .
C1B C 1.2034(8) 0.5360(7) 0.0401(3) 0.079 Uani 1 1 d . . . . .
H1BA H 1.1603 0.5254 0.0444 0.095 Uiso 1 1 calc R U . . .
C2B C 1.2426(8) 0.5894(7) 0.0251(3) 0.071 Uani 1 1 d . . . . .
C3B C 1.3022(7) 0.6048(7) 0.0191(3) 0.067 Uani 1 1 d . . . . .
C4B C 1.3423(11) 0.6586(9) 0.0039(4) 0.105 Uani 1 1 d . . . . .
H4BA H 1.3272 0.6869 -0.0019 0.126 Uiso 1 1 calc R U . . .
C5B C 1.4017(11) 0.6716(10) -0.0029(4) 0.106 Uani 1 1 d . . . . .
H5BA H 1.4273 0.7084 -0.0139 0.128 Uiso 1 1 calc R U . . .
C6B C 1.1668(9) 0.6061(9) -0.0012(4) 0.104 Uani 1 1 d . . . . .
H6BA H 1.1393 0.5583 0.0006 0.125 Uiso 1 1 calc R U . . .
H6BB H 1.1838 0.6163 -0.0197 0.125 Uiso 1 1 calc R U . . .
C7B C 1.1279(9) 0.6377(9) 0.0048(4) 0.085 Uani 1 1 d . . . . .
H7BA H 1.1558 0.6852 0.0023 0.102 Uiso 1 1 calc R U . . .
H7BB H 1.0918 0.6222 -0.0084 0.102 Uiso 1 1 calc R U . . .
C8B C 1.1290(9) 0.6631(8) 0.0550(3) 0.074 Uani 1 1 d . . . . .
C9B C 1.0521(10) 0.5721(10) 0.0399(4) 0.095 Uani 1 1 d . . . . .
H9BA H 1.0245 0.5368 0.0286 0.114 Uiso 1 1 calc R U . . .
C10B C 1.0438(7) 0.5724(8) 0.0682(4) 0.072 Uani 1 1 d . . . . .
H10B H 1.0125 0.5389 0.0794 0.087 Uiso 1 1 calc R U . . .
C11B C 1.1844(8) 0.7220(8) 0.0575(3) 0.071 Uani 1 1 d . . . . .
H11B H 1.2118 0.7447 0.0427 0.085 Uiso 1 1 calc R U . . .
C1C C 0.9123(10) 0.1172(8) 0.0225(4) 0.113 Uani 1 1 d . U . . .
H1CA H 0.9516 0.1401 0.0324 0.136 Uiso 1 1 calc R U . . .
C2C C 0.9111(8) 0.1294(6) -0.0033(4) 0.087 Uani 1 1 d . U . . .
C3C C 0.8541(6) 0.0997(6) -0.0190(3) 0.057 Uani 1 1 d . U . . .
C4C C 0.8474(9) 0.1068(8) -0.0470(4) 0.099 Uani 1 1 d . U . . .
H4CA H 0.8841 0.1320 -0.0580 0.118 Uiso 1 1 calc R U . . .
C5C C 0.7835(10) 0.0747(9) -0.0576(4) 0.107 Uani 1 1 d . U . . .
H5CA H 0.7785 0.0833 -0.0758 0.129 Uiso 1 1 calc R U . . .
C6C C 0.9754(8) 0.2385(8) -0.0192(5) 0.106 Uani 1 1 d . . . . .
H6CA H 0.9637 0.2509 -0.0020 0.128 Uiso 1 1 calc R U . . .
H6CB H 0.9472 0.2396 -0.0336 0.128 Uiso 1 1 calc R U . . .
C7C C 1.0462(7) 0.2837(8) -0.0257(4) 0.079 Uani 1 1 d . . . . .
H7CA H 1.0596 0.2664 -0.0410 0.095 Uiso 1 1 calc R U . . .
H7CB H 1.0533 0.3271 -0.0308 0.095 Uiso 1 1 calc R U . . .
C8C C 1.1130(6) 0.2528(6) 0.0039(3) 0.052 Uani 1 1 d . . . . .
C9C C 1.0975(7) 0.3288(9) 0.0190(4) 0.089 Uani 1 1 d . . . . .
H9CA H 1.0844 0.3605 0.0206 0.107 Uiso 1 1 calc R U . . .
C10C C 1.1334(7) 0.3177(7) 0.0380(3) 0.069 Uani 1 1 d . . . . .
H10C H 1.1485 0.3386 0.0549 0.083 Uiso 1 1 calc R U . . .
C11C C 1.1179(6) 0.2037(6) -0.0104(3) 0.053 Uani 1 1 d . . . . .
H11C H 1.0973 0.1875 -0.0273 0.063 Uiso 1 1 calc R U . . .
C12C C 1.1587(7) 0.1279(7) -0.0114(3) 0.060 Uani 1 1 d . . . . .
H12B H 1.2031 0.1352 -0.0072 0.072 Uiso 1 1 calc R U . . .
C13C C 1.0495(6) 0.0483(6) 0.0111(3) 0.061 Uani 1 1 d . . . . .
H13B H 1.0352 0.0788 0.0086 0.073 Uiso 1 1 calc R U . . .
C14C C 1.1087(6) 0.0622(5) 0.0026(3) 0.047 Uani 1 1 d . . . . .
C15C C 1.1313(6) 0.0176(6) 0.0058(3) 0.055 Uani 1 1 d . . . . .
H15B H 1.1737 0.0276 0.0005 0.066 Uiso 1 1 calc R U . . .
C16C C 1.0883(7) -0.0403(7) 0.0169(3) 0.067 Uani 1 1 d . . . . .
H16B H 1.1015 -0.0719 0.0183 0.081 Uiso 1 1 calc R U . . .
C17C C 1.0304(8) -0.0568(7) 0.0260(3) 0.069 Uani 1 1 d . . . . .
C18C C 1.0104(8) -0.0089(7) 0.0233(3) 0.069 Uani 1 1 d . . . . .
C19C C 0.9451(7) -0.0282(7) 0.0324(4) 0.079 Uani 1 1 d . . . . .
H19B H 0.9291 0.0008 0.0294 0.095 Uiso 1 1 calc R U . . .
C20C C 0.9062(8) -0.0847(8) 0.0446(4) 0.094 Uani 1 1 d . . . . .
H20B H 0.8640 -0.0948 0.0503 0.113 Uiso 1 1 calc R U . . .
C21C C 0.9287(8) -0.1307(7) 0.0492(4) 0.087 Uani 1 1 d . . . . .
H21B H 0.9038 -0.1689 0.0596 0.104 Uiso 1 1 calc R U . . .
C22C C 0.9830(8) -0.1183(7) 0.0389(3) 0.080 Uani 1 1 d . . . . .
H22B H 0.9937 -0.1518 0.0395 0.096 Uiso 1 1 calc R U . . .
C23C C 1.1521(7) 0.1230(6) -0.0400(3) 0.066 Uani 1 1 d . . . . .
H23D H 1.1560 0.0860 -0.0463 0.099 Uiso 1 1 calc R U . . .
H23E H 1.1094 0.1167 -0.0451 0.099 Uiso 1 1 calc R U . . .
H23F H 1.1863 0.1631 -0.0482 0.099 Uiso 1 1 calc R U . . .
C1D C 0.8623(9) 0.0762(8) 0.0338(4) 0.098 Uani 1 1 d . U . . .
H1DA H 0.8661 0.0669 0.0521 0.117 Uiso 1 1 calc DR U . . .
C2D C 0.8025(7) 0.0433(7) 0.0227(3) 0.067 Uani 1 1 d . U . . .
C3D C 0.7956(6) 0.0533(6) -0.0054(3) 0.051 Uani 1 1 d . U . . .
C4D C 0.7406(8) 0.0260(8) -0.0190(4) 0.090 Uani 1 1 d . U . . .
H4DA H 0.7023 -0.0038 -0.0096 0.108 Uiso 1 1 calc R U . . .
C5D C 0.7340(9) 0.0368(8) -0.0454(4) 0.098 Uani 1 1 d . U . . .
H5DA H 0.6927 0.0158 -0.0539 0.118 Uiso 1 1 calc R U . . .
C6D C 0.7504(7) -0.0344(8) 0.0583(3) 0.081 Uani 1 1 d D U . . .
H6DA H 0.7427 -0.0783 0.0538 0.097 Uiso 1 1 calc R U . . .
H6DB H 0.7938 -0.0095 0.0668 0.097 Uiso 1 1 calc DR U . . .
C7D C 0.7000(7) -0.0393(7) 0.0768(3) 0.072 Uani 1 1 d D U . . .
H7DA H 0.6571 -0.0654 0.0680 0.086 Uiso 1 1 calc R U . . .
H7DB H 0.7003 -0.0633 0.0930 0.086 Uiso 1 1 calc R U . . .
C8D C 0.6773(7) 0.0533(8) 0.0728(3) 0.070 Uani 1 1 d . . . . .
C9D C 0.7469(9) 0.0624(8) 0.1029(4) 0.089 Uani 1 1 d . . . . .
H9DA H 0.7780 0.0577 0.1133 0.107 Uiso 1 1 calc R U . . .
C10D C 0.7352(8) 0.1136(8) 0.1039(4) 0.097 Uani 1 1 d . . . . .
H10D H 0.7538 0.1485 0.1164 0.117 Uiso 1 1 calc R U . . .
C11D C 0.6305(7) 0.0313(7) 0.0500(3) 0.067 Uani 1 1 d . . . . .
H11D H 0.6182 -0.0070 0.0399 0.081 Uiso 1 1 calc R U . . .
C1E C 1.1188(9) 0.1533(10) 0.1529(4) 0.099 Uani 1 1 d . . . . .
H1EA H 1.0844 0.1453 0.1409 0.119 Uiso 1 1 calc R U . . .
C2E C 1.1518(7) 0.1210(7) 0.1485(3) 0.064 Uani 1 1 d . . . . .
C3E C 1.2064(7) 0.1397(7) 0.1623(3) 0.062 Uani 1 1 d . . . . .
C4E C 1.2481(9) 0.1158(9) 0.1567(4) 0.104 Uani 1 1 d . . . . .
H4EA H 1.2384 0.0836 0.1434 0.125 Uiso 1 1 calc R U . . .
C5E C 1.3078(10) 0.1433(12) 0.1726(5) 0.123 Uani 1 1 d . . . . .
H5EA H 1.3393 0.1311 0.1685 0.148 Uiso 1 1 calc R U . . .
C6E C 1.0792(7) 0.0264(7) 0.1231(3) 0.055 Uani 1 1 d . . . . .
H6EA H 1.0465 0.0354 0.1313 0.066 Uiso 1 1 calc R U . . .
H6EB H 1.0766 -0.0119 0.1323 0.066 Uiso 1 1 calc R U . . .
C7E C 1.0650(7) 0.0120(7) 0.0926(3) 0.073 Uani 1 1 d . . . . .
H7EA H 1.0954 -0.0007 0.0848 0.088 Uiso 1 1 calc R U . . .
H7EB H 1.0202 -0.0245 0.0900 0.088 Uiso 1 1 calc R U . . .
C8E C 1.1261(6) 0.1137(6) 0.0660(3) 0.045 Uani 1 1 d . . . . .
C9E C 1.0310(8) 0.0931(7) 0.0783(3) 0.073 Uani 1 1 d . . . . .
H9EA H 0.9889 0.0731 0.0862 0.088 Uiso 1 1 calc R U . . .
C10E C 1.0569(6) 0.1447(7) 0.0659(3) 0.057 Uani 1 1 d . . . . .
H10E H 1.0367 0.1699 0.0624 0.069 Uiso 1 1 calc R U . . .
C11E C 1.1883(6) 0.1187(5) 0.0609(3) 0.047 Uani 1 1 d . . . . .
H11E H 1.1993 0.0877 0.0673 0.056 Uiso 1 1 calc R U . . .
C12E C 1.2951(6) 0.1822(6) 0.0426(3) 0.053 Uani 1 1 d . . . . .
H12C H 1.3073 0.2012 0.0241 0.063 Uiso 1 1 calc R U . . .
C13E C 1.3286(7) 0.2348(7) 0.0874(3) 0.061 Uani 1 1 d . . . . .
H13C H 1.2888 0.2009 0.0945 0.074 Uiso 1 1 calc R U . . .
C14E C 1.3412(7) 0.2333(6) 0.0612(3) 0.056 Uani 1 1 d . . . . .
C15E C 1.4024(6) 0.2807(7) 0.0522(3) 0.063 Uani 1 1 d . . . . .
H15C H 1.4133 0.2789 0.0340 0.076 Uiso 1 1 calc R U . . .
C16E C 1.4467(7) 0.3286(7) 0.0676(3) 0.066 Uani 1 1 d . . . . .
H16C H 1.4884 0.3585 0.0606 0.079 Uiso 1 1 calc R U . . .
C17E C 1.4304(7) 0.3336(7) 0.0938(3) 0.070 Uani 1 1 d . . . . .
C18E C 1.3704(7) 0.2829(7) 0.1044(3) 0.067 Uani 1 1 d . . . . .
C19E C 1.3523(8) 0.2835(9) 0.1314(3) 0.082 Uani 1 1 d . . . . .
H19C H 1.3134 0.2490 0.1388 0.098 Uiso 1 1 calc R U . . .
C20E C 1.3951(10) 0.3383(11) 0.1467(4) 0.109 Uani 1 1 d . . . . .
H20C H 1.3838 0.3426 0.1646 0.130 Uiso 1 1 calc R U . . .
C21E C 1.4542(10) 0.3866(9) 0.1360(4) 0.100 Uani 1 1 d . . . . .
H21C H 1.4818 0.4232 0.1467 0.120 Uiso 1 1 calc R U . . .
C22E C 1.4730(8) 0.3827(8) 0.1109(4) 0.077 Uani 1 1 d . . . . .
H22C H 1.5154 0.4136 0.1049 0.093 Uiso 1 1 calc R U . . .
C23E C 1.3024(7) 0.1232(7) 0.0424(4) 0.076 Uani 1 1 d . . . . .
H23G H 1.2709 0.0911 0.0298 0.114 Uiso 1 1 calc R U . . .
H23H H 1.3466 0.1354 0.0367 0.114 Uiso 1 1 calc R U . . .
H23I H 1.2944 0.1044 0.0604 0.114 Uiso 1 1 calc R U . . .
C1F C 1.1315(9) 0.1960(9) 0.1730(4) 0.094 Uani 1 1 d . . . . .
H1FA H 1.1043 0.2142 0.1759 0.112 Uiso 1 1 calc R U . . .
C2F C 1.1829(8) 0.2124(7) 0.1889(4) 0.084 Uani 1 1 d . . . . .
C3F C 1.2215(8) 0.1861(7) 0.1843(3) 0.064 Uani 1 1 d . . . . .
C4F C 1.2803(11) 0.2071(11) 0.1976(4) 0.116 Uani 1 1 d . . . . .
H4FA H 1.2927 0.2397 0.2110 0.139 Uiso 1 1 calc R U . . .
C5F C 1.3196(11) 0.1844(10) 0.1927(4) 0.110 Uani 1 1 d . . . . .
H5FA H 1.3569 0.1976 0.2037 0.132 Uiso 1 1 calc R U . . .
C6F C 1.2324(8) 0.3197(7) 0.2026(4) 0.082 Uani 1 1 d . . . . .
H6FA H 1.2127 0.3267 0.1863 0.098 Uiso 1 1 calc R U . . .
H6FB H 1.2778 0.3318 0.1984 0.098 Uiso 1 1 calc R U . . .
C7F C 1.2312(7) 0.3601(8) 0.2249(4) 0.083 Uani 1 1 d . . . . .
H7FA H 1.2476 0.3504 0.2415 0.099 Uiso 1 1 calc R U . . .
H7FB H 1.2597 0.4067 0.2206 0.099 Uiso 1 1 calc R U . . .
C8F C 1.1161(8) 0.2981(7) 0.2419(3) 0.065 Uani 1 1 d . . . . .
C9F C 1.1356(7) 0.3783(7) 0.2163(3) 0.064 Uani 1 1 d . . . . .
H9FA H 1.1567 0.4147 0.2047 0.077 Uiso 1 1 calc R U . . .
C10F C 1.0742(8) 0.3490(7) 0.2233(3) 0.063 Uani 1 1 d . . . . .
H10F H 1.0440 0.3616 0.2175 0.076 Uiso 1 1 calc R U . . .
C11F C 1.1118(6) 0.2480(8) 0.2591(3) 0.064 Uani 1 1 d . . . . .
H11F H 1.1483 0.2422 0.2613 0.076 Uiso 1 1 calc R U . . .
C12F C 1.0490(7) 0.1555(7) 0.2904(3) 0.065 Uani 1 1 d . . . . .
H12D H 1.0174 0.1500 0.3048 0.078 Uiso 1 1 calc R U . . .
C13F C 1.0354(8) 0.0850(8) 0.2476(4) 0.079 Uani 1 1 d . . . . .
H13D H 1.0662 0.1230 0.2383 0.095 Uiso 1 1 calc R U . . .
C14F C 1.0190(7) 0.0918(7) 0.2736(3) 0.062 Uani 1 1 d . . . . .
C15F C 0.9716(8) 0.0340(9) 0.2873(4) 0.096 Uani 1 1 d . . . . .
H15D H 0.9598 0.0360 0.3053 0.115 Uiso 1 1 calc R U . . .
C16F C 0.9441(8) -0.0233(7) 0.2739(4) 0.079 Uani 1 1 d . . . . .
H16D H 0.9119 -0.0612 0.2828 0.095 Uiso 1 1 calc R U . . .
C17F C 0.9614(8) -0.0292(7) 0.2471(3) 0.066 Uani 1 1 d . . . . .
C18F C 1.0096(7) 0.0261(7) 0.2344(3) 0.071 Uani 1 1 d . . . . .
C19F C 1.0223(10) 0.0187(12) 0.2076(4) 0.101 Uani 1 1 d . . . . .
H19D H 1.0531 0.0556 0.1978 0.121 Uiso 1 1 calc R U . . .
C20F C 0.9915(11) -0.0402(11) 0.1955(4) 0.104 Uani 1 1 d . . . . .
H20D H 1.0020 -0.0430 0.1773 0.125 Uiso 1 1 calc R U . . .
C21F C 0.9466(10) -0.0953(8) 0.2077(4) 0.093 Uani 1 1 d . . . . .
H21D H 0.9247 -0.1356 0.1984 0.111 Uiso 1 1 calc R U . . .
C22F C 0.9338(9) -0.0900(9) 0.2349(4) 0.090 Uani 1 1 d . . . . .
H22D H 0.9063 -0.1280 0.2450 0.108 Uiso 1 1 calc R U . . .
C23F C 1.1098(8) 0.1661(10) 0.3034(3) 0.090 Uani 1 1 d . . . . .
H23J H 1.1002 0.1287 0.3149 0.135 Uiso 1 1 calc R U . . .
H23K H 1.1414 0.1710 0.2896 0.135 Uiso 1 1 calc R U . . .
H23L H 1.1280 0.2056 0.3144 0.135 Uiso 1 1 calc R U . . .
C1G C 0.8639(11) 0.5089(12) 0.0853(5) 0.142 Uani 1 1 d . . . . .
H1GA H 0.9048 0.5209 0.0932 0.170 Uiso 1 1 calc R U . . .
C2G C 0.8336(9) 0.5305(9) 0.0973(5) 0.096 Uani 1 1 d . . . . .
C3G C 0.7682(7) 0.5033(7) 0.0873(3) 0.071 Uani 1 1 d . . . . .
C4G C 0.7283(8) 0.5230(7) 0.0980(4) 0.086 Uani 1 1 d . . . . .
H4GA H 0.7423 0.5531 0.1125 0.104 Uiso 1 1 calc R U . . .
C5G C 0.6683(8) 0.4986(8) 0.0876(5) 0.104 Uani 1 1 d . . . . .
H5GA H 0.6412 0.5118 0.0962 0.125 Uiso 1 1 calc R U . . .
C6G C 0.8436(9) 0.5483(8) 0.1421(4) 0.099 Uani 1 1 d . . . . .
H6GA H 0.8364 0.5036 0.1409 0.118 Uiso 1 1 calc R U . . .
H6GB H 0.8039 0.5463 0.1496 0.118 Uiso 1 1 calc R U . . .
C7G C 0.9052(7) 0.5926(7) 0.1607(3) 0.064 Uani 1 1 d . . . . .
H7GA H 0.9127 0.6375 0.1610 0.077 Uiso 1 1 calc R U . . .
H7GB H 0.8962 0.5755 0.1793 0.077 Uiso 1 1 calc R U . . .
C8G C 1.0092(7) 0.6363(6) 0.1324(3) 0.065 Uani 1 1 d . . . . .
C9G C 0.9831(7) 0.5481(7) 0.1592(3) 0.071 Uani 1 1 d . . . . .
H9GA H 0.9617 0.5135 0.1717 0.085 Uiso 1 1 calc R U . . .
C10G C 1.0394(8) 0.5651(6) 0.1454(3) 0.070 Uani 1 1 d . . . . .
H10G H 1.0629 0.5425 0.1459 0.084 Uiso 1 1 calc R U . . .
C11G C 1.0162(6) 0.6912(6) 0.1201(3) 0.061 Uani 1 1 d . . . . .
H11G H 0.9850 0.7049 0.1218 0.074 Uiso 1 1 calc R U . . .
C12G C 1.0800(8) 0.7798(8) 0.0874(4) 0.082 Uani 1 1 d . . . . .
H12E H 1.1274 0.8130 0.0880 0.098 Uiso 1 1 calc R U . . .
C13G C 1.0069(7) 0.6967(8) 0.0532(3) 0.075 Uani 1 1 d . . . . .
H13E H 0.9782 0.6695 0.0668 0.089 Uiso 1 1 calc R U . . .
C14G C 1.0631(6) 0.7558(7) 0.0599(3) 0.053 Uani 1 1 d . . . . .
C15G C 1.1023(8) 0.7949(7) 0.0395(3) 0.067 Uani 1 1 d . . . . .
H15E H 1.1396 0.8350 0.0441 0.080 Uiso 1 1 calc R U . . .
C16G C 1.0898(8) 0.7784(8) 0.0128(3) 0.079 Uani 1 1 d . . . . .
H16E H 1.1167 0.8071 -0.0009 0.095 Uiso 1 1 calc R U . . .
C17G C 1.0376(7) 0.7198(7) 0.0067(3) 0.070 Uani 1 1 d . . . . .
C18G C 0.9944(7) 0.6791(7) 0.0272(3) 0.060 Uani 1 1 d . . . . .
C19G C 0.9440(9) 0.6177(10) 0.0196(4) 0.091 Uani 1 1 d . . . . .
H19E H 0.9162 0.5885 0.0330 0.110 Uiso 1 1 calc R U . . .
C20G C 0.9345(10) 0.5992(10) -0.0065(4) 0.100 Uani 1 1 d . . . . .
H20E H 0.8981 0.5584 -0.0112 0.120 Uiso 1 1 calc R U . . .
C21G C 0.9742(10) 0.6362(10) -0.0258(4) 0.099 Uani 1 1 d . . . . .
H21E H 0.9680 0.6215 -0.0439 0.119 Uiso 1 1 calc R U . . .
C22G C 1.0240(8) 0.6959(9) -0.0190(4) 0.082 Uani 1 1 d . . . . .
H22E H 1.0512 0.7228 -0.0331 0.099 Uiso 1 1 calc R U . . .
C23G C 1.0398(8) 0.8118(8) 0.0991(4) 0.089 Uani 1 1 d . . . . .
H23M H 1.0540 0.8266 0.1175 0.133 Uiso 1 1 calc R U . . .
H23N H 1.0474 0.8488 0.0879 0.133 Uiso 1 1 calc R U . . .
H23O H 0.9933 0.7794 0.0991 0.133 Uiso 1 1 calc R U . . .
C1H C 0.8494(9) 0.4681(11) 0.0613(5) 0.117 Uani 1 1 d . . . . .
H1HA H 0.8811 0.4622 0.0522 0.141 Uiso 1 1 calc R U . . .
C2H C 0.7878(7) 0.4403(8) 0.0536(4) 0.091 Uani 1 1 d . . . . .
C3H C 0.7454(6) 0.4562(7) 0.0649(3) 0.063 Uani 1 1 d . . . . .
C4H C 0.6850(8) 0.4352(7) 0.0561(4) 0.086 Uani 1 1 d . . . . .
H4HA H 0.6692 0.4034 0.0422 0.103 Uiso 1 1 calc R U . . .
C5H C 0.6406(9) 0.4573(10) 0.0661(5) 0.108 Uani 1 1 d . . . . .
H5HA H 0.5991 0.4448 0.0588 0.130 Uiso 1 1 calc R U . . .
C6H C 0.8055(9) 0.3957(9) 0.0141(4) 0.094 Uani 1 1 d . . . . .
H6HA H 0.8458 0.4008 0.0222 0.113 Uiso 1 1 calc R U . . .
H6HB H 0.8174 0.4329 0.0019 0.113 Uiso 1 1 calc R U . . .
C7H C 0.7700(8) 0.3307(8) -0.0019(4) 0.085 Uani 1 1 d . . . . .
H7HA H 0.7280 0.3243 -0.0087 0.102 Uiso 1 1 calc R U . . .
H7HB H 0.7968 0.3331 -0.0176 0.102 Uiso 1 1 calc R U . . .
C8H C 0.7055(8) 0.2395(7) 0.0312(4) 0.077 Uani 1 1 d . . . . .
C9H C 0.8011(8) 0.2531(10) 0.0197(4) 0.097 Uani 1 1 d . . . . .
H9HA H 0.8420 0.2685 0.0113 0.116 Uiso 1 1 calc R U . . .
C10H C 0.7750(7) 0.2064(7) 0.0384(4) 0.076 Uani 1 1 d . . . . .
H10H H 0.7951 0.1840 0.0459 0.091 Uiso 1 1 calc R U . . .
C11H C 0.6453(6) 0.2366(6) 0.0337(3) 0.065 Uani 1 1 d . . . . .
H11H H 0.6346 0.2639 0.0236 0.078 Uiso 1 1 calc R U . . .
C12H C 0.5392(8) 0.1861(9) 0.0557(3) 0.073 Uani 1 1 d . . . . .
H12F H 0.5079 0.1383 0.0570 0.088 Uiso 1 1 calc R U . . .
C13H C 0.5844(8) 0.2717(8) 0.0920(4) 0.086 Uani 1 1 d . . . . .
H13F H 0.6238 0.2932 0.0821 0.103 Uiso 1 1 calc R U . . .
C14H C 0.5344(8) 0.2143(8) 0.0833(4) 0.096 Uani 1 1 d . . . . .
C15H C 0.4749(8) 0.1821(8) 0.0954(4) 0.080 Uani 1 1 d . . . . .
H15F H 0.4402 0.1440 0.0876 0.096 Uiso 1 1 calc R U . . .
C16H C 0.4675(7) 0.2060(8) 0.1183(4) 0.077 Uani 1 1 d . . . . .
H16F H 0.4263 0.1842 0.1269 0.092 Uiso 1 1 calc R U . . .
C17H C 0.5137(10) 0.2576(10) 0.1296(4) 0.098 Uani 1 1 d . . . . .
C18H C 0.5768(9) 0.2990(8) 0.1162(4) 0.084 Uani 1 1 d . . . . .
C19H C 0.6258(9) 0.3518(9) 0.1278(4) 0.094 Uani 1 1 d . . . . .
H19F H 0.6663 0.3734 0.1186 0.113 Uiso 1 1 calc R U . . .
C20H C 0.6207(10) 0.3769(9) 0.1526(5) 0.110 Uani 1 1 d . . . . .
H20F H 0.6559 0.4162 0.1593 0.132 Uiso 1 1 calc R U . . .
C21H C 0.5656(13) 0.3447(13) 0.1666(5) 0.136 Uani 1 1 d . . . . .
H21F H 0.5620 0.3605 0.1837 0.164 Uiso 1 1 calc R U . . .
C22H C 0.5153(11) 0.2900(10) 0.1567(5) 0.114 Uani 1 1 d . . . . .
H22F H 0.4771 0.2693 0.1674 0.137 Uiso 1 1 calc R U . . .
C23H C 0.5147(8) 0.2089(9) 0.0344(3) 0.088 Uani 1 1 d . . . . .
H23P H 0.4721 0.2026 0.0395 0.132 Uiso 1 1 calc R U . . .
H23Q H 0.5449 0.2552 0.0313 0.132 Uiso 1 1 calc R U . . .
H23R H 0.5105 0.1844 0.0179 0.132 Uiso 1 1 calc R U . . .
C1I C 1.0688(10) 0.5018(9) 0.2040(4) 0.088 Uani 1 1 d . . . . .
H1IA H 1.0633 0.4876 0.1858 0.106 Uiso 1 1 calc R U . . .
C2I C 1.1242(8) 0.5570(8) 0.2103(3) 0.070 Uani 1 1 d . . . . .
C3I C 1.1343(7) 0.5819(7) 0.2363(3) 0.061 Uani 1 1 d . . . . .
C4I C 1.1840(8) 0.6366(8) 0.2456(4) 0.084 Uani 1 1 d . . . . .
H4IA H 1.2173 0.6620 0.2331 0.101 Uiso 1 1 calc R U . . .
C5I C 1.1923(11) 0.6596(10) 0.2704(4) 0.106 Uani 1 1 d . . . . .
H5IA H 1.2303 0.6988 0.2754 0.127 Uiso 1 1 calc R U . . .
C6I C 1.2221(8) 0.5763(9) 0.1882(3) 0.085 Uani 1 1 d . . . . .
H6IA H 1.2027 0.5320 0.1805 0.103 Uiso 1 1 calc R U . . .
H6IB H 1.2419 0.5771 0.2058 0.103 Uiso 1 1 calc R U . . .
C7I C 1.2706(8) 0.6253(8) 0.1697(3) 0.082 Uani 1 1 d . . . . .
H7IA H 1.2905 0.6688 0.1781 0.099 Uiso 1 1 calc R U . . .
H7IB H 1.3056 0.6151 0.1662 0.099 Uiso 1 1 calc R U . . .
C8I C 1.2112(7) 0.6604(6) 0.1391(3) 0.057 Uani 1 1 d . . . . .
C9I C 1.2270(8) 0.5850(8) 0.1234(3) 0.076 Uani 1 1 d . . . . .
H9IA H 1.2423 0.5551 0.1211 0.091 Uiso 1 1 calc R U . . .
C10I C 1.1878(8) 0.5934(7) 0.1064(3) 0.073 Uani 1 1 d . . . . .
H10I H 1.1696 0.5696 0.0903 0.088 Uiso 1 1 calc R U . . .
C11I C 1.2104(6) 0.7127(6) 0.1525(3) 0.049 Uani 1 1 d . . . . .
H11I H 1.2341 0.7309 0.1686 0.059 Uiso 1 1 calc R U . . .
C12I C 1.1698(7) 0.7898(7) 0.1537(3) 0.070 Uani 1 1 d . . . . .
H12G H 1.1650 0.8151 0.1387 0.084 Uiso 1 1 calc R U . . .
C13I C 1.0874(7) 0.7090(7) 0.1871(3) 0.067 Uani 1 1 d . . . . .
H13G H 1.1098 0.6853 0.1864 0.080 Uiso 1 1 calc R U . . .
C14I C 1.1085(7) 0.7645(7) 0.1717(3) 0.060 Uani 1 1 d . . . . .
C15I C 1.0795(7) 0.8038(7) 0.1745(3) 0.062 Uani 1 1 d . . . . .
H15G H 1.0957 0.8428 0.1644 0.075 Uiso 1 1 calc R U . . .
C16I C 1.0277(7) 0.7855(8) 0.1918(3) 0.070 Uani 1 1 d . . . . .
H16G H 1.0092 0.8125 0.1944 0.084 Uiso 1 1 calc R U . . .
C17I C 1.0040(8) 0.7285(7) 0.2050(3) 0.068 Uani 1 1 d . . . . .
C18I C 1.0317(7) 0.6876(6) 0.2039(3) 0.057 Uani 1 1 d . . . . .
C19I C 1.0065(7) 0.6315(7) 0.2200(3) 0.066 Uani 1 1 d . . . . .
H19G H 1.0272 0.6061 0.2203 0.079 Uiso 1 1 calc R U . . .
C20I C 0.9522(7) 0.6134(8) 0.2353(3) 0.071 Uani 1 1 d . . . . .
H20G H 0.9339 0.5736 0.2450 0.085 Uiso 1 1 calc R U . . .
C21I C 0.9248(7) 0.6497(8) 0.2370(3) 0.078 Uani 1 1 d . . . . .
H21G H 0.8887 0.6358 0.2487 0.093 Uiso 1 1 calc R U . . .
C22I C 0.9464(8) 0.7100(9) 0.2219(3) 0.084 Uani 1 1 d . . . . .
H22G H 0.9252 0.7349 0.2229 0.100 Uiso 1 1 calc R U . . .
C23I C 1.2313(7) 0.8374(7) 0.1697(3) 0.075 Uani 1 1 d . . . . .
H23S H 1.2253 0.8721 0.1773 0.112 Uiso 1 1 calc R U . . .
H23T H 1.2383 0.8138 0.1843 0.112 Uiso 1 1 calc R U . . .
H23U H 1.2691 0.8563 0.1578 0.112 Uiso 1 1 calc R U . . .
C1J C 1.0230(9) 0.4670(8) 0.2206(3) 0.083 Uani 1 1 d . . . . .
H1JA H 0.9856 0.4274 0.2155 0.100 Uiso 1 1 calc R U . . .
C2J C 1.0324(9) 0.4919(8) 0.2465(4) 0.080 Uani 1 1 d . . . . .
C3J C 1.0857(6) 0.5473(6) 0.2553(3) 0.051 Uani 1 1 d . . . . .
C4J C 1.0948(8) 0.5696(8) 0.2795(3) 0.076 Uani 1 1 d . . . . .
H4JA H 1.0626 0.5436 0.2923 0.091 Uiso 1 1 calc R U . . .
C5J C 1.1445(11) 0.6249(10) 0.2884(4) 0.100 Uani 1 1 d . . . . .
H5JA H 1.1463 0.6394 0.3064 0.120 Uiso 1 1 calc R U . . .
C6J C 0.9240(7) 0.4430(7) 0.2638(4) 0.076 Uani 1 1 d . . . . .
H6JA H 0.9150 0.4468 0.2447 0.091 Uiso 1 1 calc R U . . .
H6JB H 0.9181 0.4751 0.2743 0.091 Uiso 1 1 calc R U . . .
C7J C 0.8786(10) 0.3761(9) 0.2738(5) 0.111 Uani 1 1 d . . . . .
H7JA H 0.8850 0.3744 0.2933 0.134 Uiso 1 1 calc R U . . .
H7JB H 0.8333 0.3661 0.2708 0.134 Uiso 1 1 calc R U . . .
C8J C 0.9319(8) 0.3072(7) 0.2687(3) 0.071 Uani 1 1 d . . . . .
C9J C 0.8643(8) 0.2988(8) 0.2401(4) 0.085 Uani 1 1 d . . . . .
H9JA H 0.8340 0.3055 0.2302 0.103 Uiso 1 1 calc R U . . .
C10J C 0.8838(7) 0.2572(8) 0.2321(3) 0.078 Uani 1 1 d . . . . .
H10J H 0.8703 0.2299 0.2167 0.094 Uiso 1 1 calc R U . . .
C11J C 0.9755(8) 0.3255(9) 0.2915(3) 0.080 Uani 1 1 d . . . . .
H11J H 0.9809 0.3570 0.3046 0.096 Uiso 1 1 calc DR U . . .
C1K C 0.7498(8) 0.1321(9) 0.1803(4) 0.089 Uani 1 1 d . . . . .
H1KA H 0.7749 0.1653 0.1677 0.106 Uiso 1 1 calc R U . . .
C2K C 0.6847(9) 0.1197(8) 0.1888(4) 0.085 Uani 1 1 d . . . . .
C3K C 0.6492(8) 0.0721(8) 0.2054(3) 0.072 Uani 1 1 d . . . . .
C4K C 0.5836(12) 0.0542(15) 0.2145(5) 0.134 Uani 1 1 d . . . . .
H4KA H 0.5639 0.0755 0.2057 0.161 Uiso 1 1 calc R U . . .
C5K C 0.5523(14) 0.0164(16) 0.2314(5) 0.174 Uani 1 1 d . . . . .
H5KA H 0.5120 0.0115 0.2372 0.209 Uiso 1 1 calc R U . . .
C6K C 0.6908(11) 0.2226(9) 0.1835(5) 0.118 Uani 1 1 d . . . . .
H6KA H 0.7387 0.2448 0.1818 0.142 Uiso 1 1 calc R U . . .
H6KB H 0.6796 0.2256 0.2024 0.142 Uiso 1 1 calc R U . . .
C7K C 0.6630(11) 0.2539(10) 0.1647(5) 0.122 Uani 1 1 d . . . . .
H7KA H 0.6149 0.2287 0.1650 0.146 Uiso 1 1 calc R U . . .
H7KB H 0.6773 0.2988 0.1706 0.146 Uiso 1 1 calc R U . . .
C8K C 0.6532(9) 0.2036(10) 0.1201(4) 0.090 Uani 1 1 d . . . . .
C9K C 0.7406(11) 0.3017(10) 0.1267(5) 0.114 Uani 1 1 d . . . . .
H9KA H 0.7729 0.3411 0.1346 0.136 Uiso 1 1 calc R U . . .
C10K C 0.7358(7) 0.2759(8) 0.1002(4) 0.079 Uani 1 1 d . . . . .
H10K H 0.7655 0.2985 0.0861 0.095 Uiso 1 1 calc R U . . .
C11K C 0.5956(8) 0.1419(8) 0.1205(3) 0.075 Uani 1 1 d . . . . .
H11K H 0.5713 0.1262 0.1366 0.090 Uiso 1 1 calc R U . . .
C12K C 0.5188(8) 0.0427(9) 0.0991(4) 0.092 Uani 1 1 d D U . . .
H12H H 0.5000 0.0358 0.0806 0.110 Uiso 1 1 calc R U . . .
C13K C 0.5770(8) -0.0079(8) 0.1234(4) 0.088 Uani 1 1 d . U . . .
H13H H 0.5988 0.0320 0.1329 0.105 Uiso 1 1 calc R U . . .
C14K C 0.5351(8) -0.0121(8) 0.1051(4) 0.087 Uani 1 1 d . U . . .
C15K C 0.5007(9) -0.0694(9) 0.0894(4) 0.103 Uani 1 1 d . U . . .
H15H H 0.4710 -0.0738 0.0756 0.124 Uiso 1 1 calc R U . . .
C16K C 0.5140(9) -0.1183(10) 0.0958(4) 0.111 Uani 1 1 d . U . . .
H16H H 0.4899 -0.1591 0.0870 0.133 Uiso 1 1 calc R U . . .
C17K C 0.5616(8) -0.1105(8) 0.1146(4) 0.083 Uani 1 1 d . U . . .
C18K C 0.5936(8) -0.0541(8) 0.1305(4) 0.089 Uani 1 1 d . U . . .
C19K C 0.6408(9) -0.0462(8) 0.1484(4) 0.091 Uani 1 1 d . U . . .
H19H H 0.6676 -0.0047 0.1562 0.110 Uiso 1 1 calc R U . . .
C20K C 0.6502(10) -0.0955(9) 0.1552(5) 0.113 Uani 1 1 d . U . . .
H20H H 0.6768 -0.0916 0.1701 0.135 Uiso 1 1 calc R U . . .
C21K C 0.6203(10) -0.1527(9) 0.1401(4) 0.105 Uani 1 1 d . U . . .
H21H H 0.6299 -0.1862 0.1438 0.126 Uiso 1 1 calc R U . . .
C22K C 0.5761(10) -0.1614(9) 0.1195(4) 0.110 Uani 1 1 d . U . . .
H22H H 0.5563 -0.2000 0.1090 0.133 Uiso 1 1 calc R U . . .
C23K C 0.4681(9) 0.0345(11) 0.1186(4) 0.119 Uani 1 1 d D U . . .
H23V H 0.4308 -0.0096 0.1171 0.178 Uiso 1 1 calc R U . . .
H23W H 0.4857 0.0416 0.1369 0.178 Uiso 1 1 calc R U . . .
H23X H 0.4541 0.0661 0.1147 0.178 Uiso 1 1 calc R U . . .
C1L C 0.7723(8) 0.0951(8) 0.1908(4) 0.088 Uani 1 1 d . . . . .
H1LA H 0.8121 0.0999 0.1844 0.106 Uiso 1 1 calc R U . . .
C2L C 0.7392(7) 0.0510(7) 0.2104(3) 0.074 Uani 1 1 d . . . . .
C3L C 0.6741(7) 0.0347(7) 0.2159(3) 0.067 Uani 1 1 d . . . . .
C4L C 0.6390(9) -0.0130(11) 0.2361(4) 0.118 Uani 1 1 d . . . . .
H4LA H 0.6567 -0.0369 0.2444 0.141 Uiso 1 1 calc R U . . .
C5L C 0.5784(11) -0.0230(15) 0.2432(6) 0.181 Uani 1 1 d . . . . .
H5LA H 0.5530 -0.0558 0.2559 0.218 Uiso 1 1 calc R U . . .
C6L C 0.7882(7) -0.0167(7) 0.2068(3) 0.075 Uani 1 1 d . . . . .
H6LA H 0.7939 -0.0013 0.1880 0.090 Uiso 1 1 calc R U . . .
H6LB H 0.7579 -0.0643 0.2067 0.090 Uiso 1 1 calc R U . . .
C7L C 0.8513(7) -0.0040(7) 0.2172(3) 0.072 Uani 1 1 d . . . . .
H7LA H 0.8683 -0.0261 0.2057 0.086 Uiso 1 1 calc R U . . .
H7LB H 0.8456 -0.0220 0.2356 0.086 Uiso 1 1 calc R U . . .
C8L C 0.9137(6) 0.1089(6) 0.2381(3) 0.052 Uani 1 1 d . . . . .
C9L C 0.9394(8) 0.1031(8) 0.1962(4) 0.077 Uani 1 1 d . . . . .
H9LA H 0.9401 0.0865 0.1789 0.092 Uiso 1 1 calc R U . . .
C10L C 0.9759(7) 0.1645(8) 0.2048(3) 0.066 Uani 1 1 d . . . . .
H10L H 1.0069 0.1997 0.1943 0.079 Uiso 1 1 calc R U . . .
C11L C 0.8872(6) 0.0993(6) 0.2653(3) 0.051 Uani 1 1 d . . . . .
H11L H 0.8534 0.0588 0.2718 0.061 Uiso 1 1 calc R U . . .
C12L C 0.8870(7) 0.1508(8) 0.3078(3) 0.072 Uani 1 1 d . . . . .
H12I H 0.9254 0.1771 0.3196 0.087 Uiso 1 1 calc R U . . .
C13L C 0.8016(7) 0.1645(8) 0.2864(3) 0.068 Uani 1 1 d . . . . .
H13I H 0.7967 0.1336 0.2731 0.082 Uiso 1 1 calc R U . . .
C14L C 0.8493(7) 0.1839(8) 0.3070(3) 0.067 Uani 1 1 d . . . . .
C15L C 0.8522(8) 0.2238(9) 0.3284(4) 0.086 Uani 1 1 d . . . . .
H15I H 0.8811 0.2327 0.3430 0.104 Uiso 1 1 calc R U . . .
C16L C 0.8117(9) 0.2499(9) 0.3274(4) 0.091 Uani 1 1 d . . . . .
H16I H 0.8147 0.2781 0.3415 0.110 Uiso 1 1 calc R U . . .
C17L C 0.7677(7) 0.2377(7) 0.3075(3) 0.057 Uani 1 1 d . . . . .
C18L C 0.7598(6) 0.1944(7) 0.2862(4) 0.074 Uani 1 1 d . . . . .
C19L C 0.7124(7) 0.1784(8) 0.2658(3) 0.073 Uani 1 1 d . . . . .
H19I H 0.7048 0.1469 0.2524 0.088 Uiso 1 1 calc R U . . .
C20L C 0.6786(8) 0.2105(9) 0.2664(4) 0.082 Uani 1 1 d . . . . .
H20I H 0.6487 0.2040 0.2524 0.099 Uiso 1 1 calc R U . . .
C21L C 0.6869(9) 0.2512(9) 0.2864(4) 0.091 Uani 1 1 d . . . . .
H21I H 0.6603 0.2706 0.2870 0.109 Uiso 1 1 calc R U . . .
C22L C 0.7269(8) 0.2644(8) 0.3039(4) 0.081 Uani 1 1 d . . . . .
H22I H 0.7314 0.2962 0.3166 0.098 Uiso 1 1 calc R U . . .
C23L C 0.8509(8) 0.0810(8) 0.3196(3) 0.081 Uani 1 1 d . . . . .
H23Y H 0.8798 0.0627 0.3193 0.122 Uiso 1 1 calc R U . . .
H23Z H 0.8379 0.0825 0.3381 0.122 Uiso 1 1 calc R U . . .
H24A H 0.8122 0.0537 0.3087 0.122 Uiso 1 1 calc R U . . .
Fe1 Fe 1.19128(9) 0.22659(8) 0.03629(4) 0.051 Uani 1 1 d . . . . .
Fe2 Fe 1.12843(10) 0.68544(10) 0.10828(4) 0.060 Uani 1 1 d . . . . .
Fe3 Fe 0.64469(10) 0.14628(11) 0.06982(5) 0.073 Uani 1 1 d . . . . .
Fe4 Fe 0.98769(9) 0.23012(10) 0.26161(4) 0.059 Uani 1 1 d . . . . .
N1A N 1.2290(5) 0.2825(4) 0.0683(2) 0.054 Uani 1 1 d . . . . .
N2A N 1.3053(7) 0.3722(6) 0.0848(3) 0.083 Uani 1 1 d . . . . .
N3A N 1.2734(5) 0.2971(5) 0.0202(2) 0.058 Uani 1 1 d . . . . .
N1B N 1.0937(5) 0.6348(5) 0.0753(3) 0.063 Uani 1 1 d . . . . .
N2B N 1.1014(6) 0.6251(6) 0.0314(3) 0.075 Uani 1 1 d . . . . .
N3B N 1.1960(5) 0.7438(5) 0.0816(2) 0.053 Uani 1 1 d D . . . .
N1C N 1.1423(5) 0.2691(5) 0.0269(3) 0.059 Uani 1 1 d . . . . .
N2C N 1.0836(5) 0.2886(5) -0.0022(3) 0.064 Uani 1 1 d . . . . .
N3C N 1.1540(5) 0.1820(5) 0.0016(2) 0.055 Uani 1 1 d . . . . .
N1D N 0.6908(5) 0.1055(6) 0.0832(3) 0.067 Uani 1 1 d . . . . .
N2D N 0.7067(7) 0.0208(7) 0.0849(3) 0.077 Uani 1 1 d . . . . .
N3D N 0.6092(5) 0.0693(6) 0.0459(2) 0.071 Uani 1 1 d D . . . .
N1E N 1.1183(4) 0.1616(5) 0.0577(2) 0.041 Uani 1 1 d . . . . .
N2E N 1.0726(5) 0.0694(5) 0.0789(2) 0.062 Uani 1 1 d . . . . .
N3E N 1.2272(5) 0.1681(6) 0.0470(2) 0.061 Uani 1 1 d . . . . .
N1F N 1.0595(5) 0.2980(5) 0.2400(2) 0.052 Uani 1 1 d . . . . .
N2F N 1.1648(5) 0.3463(5) 0.2290(2) 0.055 Uani 1 1 d . . . . .
N3F N 1.0567(6) 0.2095(6) 0.2720(2) 0.064 Uani 1 1 d . . . . .
N1G N 1.0571(5) 0.6238(6) 0.1301(2) 0.062 Uani 1 1 d . . . . .
N2G N 0.9632(6) 0.5936(6) 0.1508(3) 0.075 Uani 1 1 d . . . . .
N3G N 1.0676(6) 0.7221(5) 0.1062(2) 0.064 Uani 1 1 d . . . . .
N1H N 0.7146(6) 0.1963(6) 0.0450(3) 0.077 Uani 1 1 d . . . . .
N2H N 0.7580(6) 0.2749(6) 0.0149(3) 0.081 Uani 1 1 d . . . . .
N3H N 0.6028(5) 0.1916(6) 0.0518(3) 0.068 Uani 1 1 d . . . . .
N1I N 1.1786(5) 0.6437(5) 0.1166(2) 0.055 Uani 1 1 d . . . . .
N2I N 1.2414(5) 0.6265(5) 0.1448(2) 0.055 Uani 1 1 d . . . . .
N3I N 1.1745(5) 0.7345(5) 0.1412(2) 0.056 Uani 1 1 d . . . . .
N1J N 0.9286(5) 0.2637(6) 0.2516(2) 0.060 Uani 1 1 d . . . . .
N2J N 0.8880(6) 0.3263(6) 0.2605(3) 0.073 Uani 1 1 d . . . . .
N3J N 1.0061(5) 0.2934(5) 0.2919(2) 0.060 Uani 1 1 d D . . . .
N1K N 0.6837(6) 0.2153(6) 0.0978(3) 0.086 Uani 1 1 d . . . . .
N2K N 0.6873(8) 0.2548(7) 0.1365(3) 0.086 Uani 1 1 d . . . . .
N3K N 0.5776(6) 0.1097(7) 0.1003(3) 0.092 Uani 1 1 d . U . . .
N1L N 0.9618(5) 0.1688(5) 0.2310(3) 0.062 Uani 1 1 d . . . . .
N2L N 0.9002(5) 0.0687(6) 0.2179(3) 0.064 Uani 1 1 d . . . . .
N3L N 0.9141(6) 0.1507(7) 0.2792(3) 0.071 Uani 1 1 d . . . . .
O1A O 1.3133(6) 0.4743(5) 0.0529(2) 0.092 Uani 1 1 d . . . . .
O1B O 1.2170(6) 0.6289(6) 0.0167(3) 0.109 Uani 1 1 d . . . . .
O1C O 0.9685(6) 0.1742(5) -0.0172(3) 0.109 Uani 1 1 d . U . . .
O1D O 0.7477(5) -0.0010(6) 0.0337(2) 0.091 Uani 1 1 d . U . . .
O1E O 1.1398(4) 0.0789(5) 0.1263(2) 0.071 Uani 1 1 d . . . . .
O1F O 1.1968(6) 0.2537(5) 0.2104(3) 0.100 Uani 1 1 d . . . . .
O1G O 0.8574(6) 0.5769(5) 0.1175(2) 0.095 Uani 1 1 d . . . . .
O1H O 0.7621(5) 0.3944(6) 0.0350(3) 0.099 Uani 1 1 d . . . . .
O1I O 1.1744(6) 0.5964(7) 0.1907(3) 0.106 Uani 1 1 d . . . . .
O1J O 0.9871(6) 0.4547(6) 0.2668(2) 0.097 Uani 1 1 d . . . . .
O1K O 0.6614(7) 0.1536(6) 0.1752(3) 0.117 Uani 1 1 d . . . . .
O1L O 0.7599(5) 0.0131(5) 0.2216(2) 0.076 Uani 1 1 d . . . . .
S1A S 0.3122(2) 0.4832(2) 0.16466(8) 0.073 Uani 1 1 d D . . . .
O2A O 0.3149(6) 0.5224(6) 0.1428(2) 0.102 Uani 1 1 d D . . . .
O3A O 0.3039(8) 0.4215(5) 0.1586(3) 0.129 Uani 1 1 d D . . . .
O4A O 0.2694(6) 0.4793(6) 0.1860(2) 0.103 Uani 1 1 d D . . . .
C24A C 0.3892(7) 0.5270(9) 0.1799(4) 0.186 Uani 1 1 d D . . . .
F1A F 0.3948(8) 0.4969(8) 0.2016(3) 0.222 Uani 1 1 d D . . . .
F2A F 0.4007(10) 0.5856(7) 0.1881(5) 0.280 Uani 1 1 d D . . . .
F3A F 0.4370(7) 0.5376(11) 0.1636(4) 0.255 Uani 1 1 d D . . . .
S1C S 0.43033(19) 0.0230(2) 0.32801(10) 0.082 Uani 1 1 d D . . . .
O2C O 0.3845(4) -0.0450(4) 0.3332(3) 0.097 Uani 1 1 d D . . . .
O3C O 0.4045(5) 0.0626(5) 0.3215(3) 0.102 Uani 1 1 d D . . . .
O4C O 0.4825(4) 0.0487(5) 0.3464(2) 0.101 Uani 1 1 d D . . . .
C24C C 0.4675(7) 0.0200(7) 0.2972(3) 0.112 Uani 1 1 d D . . . .
F1C F 0.5138(6) 0.0789(5) 0.2892(3) 0.162 Uani 1 1 d D . . . .
F2C F 0.4962(6) -0.0165(6) 0.2998(3) 0.163 Uani 1 1 d D . . . .
F3C F 0.4283(6) -0.0046(6) 0.2764(2) 0.146 Uani 1 1 d D . . . .
S1D S 0.8021(2) 0.4125(2) 0.19783(9) 0.080 Uani 1 1 d D . . . .
O2D O 0.7773(5) 0.4106(5) 0.17127(19) 0.091 Uani 1 1 d D . . . .
O3D O 0.7822(6) 0.3519(5) 0.2086(3) 0.108 Uani 1 1 d D . . . .
O4D O 0.8689(5) 0.4572(6) 0.2007(3) 0.113 Uani 1 1 d D . . . .
C24D C 0.7631(9) 0.4449(8) 0.2178(3) 0.182 Uani 1 1 d D . . . .
F1D F 0.7803(9) 0.4481(11) 0.2434(3) 0.229 Uani 1 1 d D . . . .
F2D F 0.7790(8) 0.5053(7) 0.2102(3) 0.195 Uani 1 1 d D . . . .
F3D F 0.6989(6) 0.4092(9) 0.2167(4) 0.220 Uani 1 1 d D . . . .
S1E S 0.8793(2) 1.0133(2) 0.12674(9) 0.083 Uani 1 1 d D U . . .
O2E O 0.9432(4) 1.0466(6) 0.1378(2) 0.089 Uani 1 1 d D U . . .
O3E O 0.8764(5) 1.0206(7) 0.0982(2) 0.123 Uani 1 1 d D U . . .
O4E O 0.8339(5) 1.0236(7) 0.1407(2) 0.110 Uani 1 1 d D U . . .
C24E C 0.8557(8) 0.9311(7) 0.1313(3) 0.150 Uani 1 1 d D U . . .
F1E F 0.7984(8) 0.8895(8) 0.1203(4) 0.257 Uani 1 1 d D U . . .
F2E F 0.8511(7) 0.9118(7) 0.1567(2) 0.157 Uani 1 1 d D U . . .
F3E F 0.8974(8) 0.9159(7) 0.1192(3) 0.183 Uani 1 1 d D U . . .
S1F S 0.9795(2) 0.4777(2) 0.35079(9) 0.084 Uani 1 1 d D . . . .
O2F O 1.0215(5) 0.5445(4) 0.3531(2) 0.096 Uani 1 1 d D . . . .
O3F O 0.9124(5) 0.4581(6) 0.3516(3) 0.129 Uani 1 1 d D . . . .
O4F O 0.9964(9) 0.4467(7) 0.3302(3) 0.162 Uani 1 1 d D . . . .
C24F C 0.9920(6) 0.4437(6) 0.3802(2) 0.088 Uani 1 1 d D . . . .
F1F F 0.9577(5) 0.3787(5) 0.3792(2) 0.119 Uani 1 1 d D . . . .
F2F F 1.0542(5) 0.4614(6) 0.3834(3) 0.146 Uani 1 1 d D . . . .
F3F F 0.9750(5) 0.4634(5) 0.40171(18) 0.103 Uani 1 1 d D . . . .
S1B S 0.2099(4) 0.9601(4) 0.1049(2) 0.054 Uani 0.596 1 d D U P A 1
O2B O 0.1747(8) 0.9236(8) 0.1264(3) 0.094 Uani 0.596 1 d D U P A 1
O3B O 0.2043(8) 0.9267(8) 0.0804(3) 0.092 Uani 0.596 1 d D U P A 1
O4B O 0.2042(8) 1.0173(6) 0.0999(3) 0.071 Uani 0.596 1 d D U P A 1
C24B C 0.2922(8) 0.9940(8) 0.1138(4) 0.083 Uani 0.596 1 d D U P A 1
F1B F 0.3331(9) 1.0316(11) 0.0946(4) 0.123 Uani 0.596 1 d D U P A 1
F2B F 0.3085(9) 1.0336(9) 0.1352(4) 0.127 Uani 0.596 1 d D U P A 1
F3B F 0.3086(6) 0.9492(6) 0.1200(3) 0.085 Uani 0.596 1 d D U P A 1
S1Y S 0.2123(8) 0.9641(8) 0.1027(4) 0.083 Uani 0.4040 1 d D U P A 2
O2Y O 0.1766(11) 0.9602(13) 0.1254(4) 0.112 Uani 0.4040 1 d D U P A 2
O3Y O 0.1970(11) 0.9891(12) 0.0793(4) 0.083 Uani 0.4040 1 d D U P A 2
O4Y O 0.2191(13) 0.9091(10) 0.0972(6) 0.112 Uani 0.4040 1 d D U P A 2
C24Y C 0.2934(9) 1.0260(10) 0.1098(5) 0.100 Uani 0.4040 1 d D U P A 2
F1Y F 0.3353(12) 1.0297(15) 0.0909(6) 0.117 Uani 0.4040 1 d D U P A 2
F2Y F 0.3145(12) 1.0161(12) 0.1330(5) 0.113 Uani 0.4040 1 d D U P A 2
F3Y F 0.2995(11) 1.0843(8) 0.1107(5) 0.132 Uani 0.4040 1 d D U P A 2
S1H S 0.8178(4) 0.6929(4) 0.28938(18) 0.081 Uani 0.5542 1 d D U P B 3
O2H O 0.7991(10) 0.7290(8) 0.3062(4) 0.077 Uani 0.5542 1 d D U P B 3
O3H O 0.8631(9) 0.6772(10) 0.3006(5) 0.108 Uani 0.5542 1 d D U P B 3
O4H O 0.8321(9) 0.7150(9) 0.2624(3) 0.095 Uani 0.5542 1 d D U P B 3
C24H C 0.7447(8) 0.6167(8) 0.2867(4) 0.109 Uani 0.5542 1 d D U P B 3
F1H F 0.7506(10) 0.5736(8) 0.2716(4) 0.127 Uani 0.5542 1 d D U P B 3
F2H F 0.6947(8) 0.6196(11) 0.2763(5) 0.155 Uani 0.5542 1 d D U P B 3
F3H F 0.7236(10) 0.5889(9) 0.3107(3) 0.144 Uani 0.5542 1 d D U P B 3
S1S S 0.7966(5) 0.6599(5) 0.3031(2) 0.085 Uani 0.4458 1 d D U P B 4
O2S O 0.8033(14) 0.7201(10) 0.3106(5) 0.092 Uani 0.4458 1 d D U P B 4
O3S O 0.8551(9) 0.6590(13) 0.2987(6) 0.114 Uani 0.4458 1 d D U P B 4
O4S O 0.7494(12) 0.6063(10) 0.3183(4) 0.130 Uani 0.4458 1 d D U P B 4
C24S C 0.7612(10) 0.6452(11) 0.2705(4) 0.121 Uani 0.4458 1 d D U P B 4
F1S F 0.7512(13) 0.5893(11) 0.2601(4) 0.135 Uani 0.4458 1 d D U P B 4
F2S F 0.7049(9) 0.6441(13) 0.2698(5) 0.137 Uani 0.4458 1 d D U P B 4
F3S F 0.7992(12) 0.6911(12) 0.2529(4) 0.152 Uani 0.4458 1 d D U P B 4
C12J C 1.0627(8) 0.3237(10) 0.3103(4) 0.085 Uani 0.6352 1 d D U P C 5
H12J H 1.0715 0.2885 0.3161 0.102 Uiso 0.6352 1 calc R U P C 5
C13J C 1.1823(8) 0.3788(11) 0.2996(5) 0.080 Uani 0.6352 1 d D U P C 5
H13J H 1.1829 0.3445 0.3092 0.096 Uiso 0.6352 1 calc R U P C 5
C14J C 1.1239(7) 0.3759(8) 0.2976(3) 0.078 Uani 0.6352 1 d D U P C 5
C15J C 1.1266(10) 0.4295(10) 0.2844(5) 0.077 Uani 0.6352 1 d D U P C 5
H15J H 1.0876 0.4309 0.2820 0.092 Uiso 0.6352 1 calc R U P C 5
C16J C 1.1820(9) 0.4782(11) 0.2750(5) 0.084 Uani 0.6352 1 d D U P C 5
H16J H 1.1827 0.5158 0.2681 0.101 Uiso 0.6352 1 calc R U P C 5
C17J C 1.2384(9) 0.4754(11) 0.2752(5) 0.095 Uani 0.6352 1 d D U P C 5
C22J C 1.2921(10) 0.5175(12) 0.2608(6) 0.100 Uani 0.6352 1 d D U P C 5
H22J H 1.2896 0.5476 0.2489 0.120 Uiso 0.6352 1 calc R U P C 5
C21J C 1.3482(11) 0.5171(12) 0.2629(5) 0.088 Uani 0.6352 1 d D U P C 5
H21J H 1.3859 0.5494 0.2540 0.106 Uiso 0.6352 1 calc R U P C 5
C20J C 1.3516(11) 0.4686(12) 0.2786(6) 0.104 Uani 0.6352 1 d D U P C 5
H20J H 1.3908 0.4672 0.2799 0.125 Uiso 0.6352 1 calc R U P C 5
C19J C 1.2973(9) 0.4248(11) 0.2914(5) 0.082 Uani 0.6352 1 d D U P C 5
H19J H 1.2986 0.3924 0.3022 0.098 Uiso 0.6352 1 calc R U P C 5
C18J C 1.2400(9) 0.4257(11) 0.2894(6) 0.071 Uani 0.6352 1 d D U P C 5
C23J C 1.0486(13) 0.3518(15) 0.3365(4) 0.117 Uani 0.6352 1 d D U P C 5
H24B H 1.0753 0.3507 0.3513 0.175 Uiso 0.6352 1 calc R U P C 5
H24C H 1.0025 0.3253 0.3412 0.175 Uiso 0.6352 1 calc DR U P C 5
H24D H 1.0592 0.3967 0.3333 0.175 Uiso 0.6352 1 calc R U P C 5
C12Q C 1.0552(10) 0.3075(14) 0.3133(5) 0.072 Uiso 0.3648 1 d D U P C 6
H12K H 1.0565 0.2663 0.3159 0.086 Uiso 0.3648 1 calc R U P C 6
C13Q C 1.1365(13) 0.4105(13) 0.2890(6) 0.079 Uiso 0.3648 1 d D U P C 6
H13K H 1.1021 0.4178 0.2838 0.095 Uiso 0.3648 1 calc R U P C 6
C14Q C 1.1223(9) 0.3576(12) 0.3038(4) 0.081 Uiso 0.3648 1 d D U P C 6
C15Q C 1.1759(11) 0.3503(17) 0.3115(8) 0.086 Uiso 0.3648 1 d D U P C 6
H15K H 1.1684 0.3148 0.3227 0.104 Uiso 0.3648 1 calc R U P C 6
C16Q C 1.2361(13) 0.3919(15) 0.3036(8) 0.085 Uiso 0.3648 1 d D U P C 6
H16K H 1.2703 0.3843 0.3087 0.102 Uiso 0.3648 1 calc R U P C 6
C17Q C 1.2501(13) 0.4454(18) 0.2883(10) 0.087 Uiso 0.3648 1 d D U P C 6
C18Q C 1.1989(12) 0.4544(15) 0.2812(8) 0.080 Uiso 0.3648 1 d D U P C 6
C19Q C 1.2121(16) 0.5083(16) 0.2661(9) 0.090 Uiso 0.3648 1 d D U P C 6
H19K H 1.1769 0.5141 0.2608 0.108 Uiso 0.3648 1 calc R U P C 6
C20Q C 1.2719(16) 0.5524(17) 0.2587(9) 0.098 Uiso 0.3648 1 d D U P C 6
H20K H 1.2802 0.5919 0.2504 0.118 Uiso 0.3648 1 calc R U P C 6
C21Q C 1.3237(16) 0.5391(18) 0.2634(9) 0.091 Uiso 0.3648 1 d D U P C 6
H21K H 1.3651 0.5647 0.2553 0.109 Uiso 0.3648 1 calc R U P C 6
C22Q C 1.3118(14) 0.4894(17) 0.2797(8) 0.089 Uiso 0.3648 1 d D U P C 6
H22K H 1.3472 0.4844 0.2855 0.107 Uiso 0.3648 1 calc R U P C 6
C23Q C 1.0399(16) 0.3249(18) 0.3408(4) 0.066 Uiso 0.3648 1 d D U P C 6
H24E H 1.0751 0.3332 0.3534 0.099 Uiso 0.3648 1 calc R U P C 6
H24F H 1.0361 0.3640 0.3392 0.099 Uiso 0.3648 1 calc R U P C 6
H24G H 0.9989 0.2888 0.3475 0.099 Uiso 0.3648 1 calc R U P C 6
C12D C 0.5627(8) 0.0530(7) 0.0228(3) 0.070 Uani 0.841 1 d D U P D 7
H12L H 0.5279 0.0612 0.0297 0.084 Uiso 0.841 1 calc R U P D 7
C13D C 0.6541(8) 0.1243(9) -0.0093(4) 0.088 Uani 0.841 1 d D U P D 7
H13L H 0.6823 0.1133 0.0000 0.105 Uiso 0.841 1 calc R U P D 7
C14D C 0.5931(7) 0.0996(7) -0.0004(3) 0.070 Uani 0.841 1 d D U P D 7
C15D C 0.5520(9) 0.1193(11) -0.0144(4) 0.092 Uani 0.841 1 d D U P D 7
H15L H 0.5086 0.1042 -0.0086 0.110 Uiso 0.841 1 calc R U P D 7
C16D C 0.5760(8) 0.1582(10) -0.0349(4) 0.082 Uani 0.841 1 d D U P D 7
H16L H 0.5484 0.1696 -0.0444 0.098 Uiso 0.841 1 calc R U P D 7
C17D C 0.6384(9) 0.1833(11) -0.0436(4) 0.106 Uani 0.841 1 d D U P D 7
C18D C 0.6781(8) 0.1647(10) -0.0312(4) 0.085 Uani 0.841 1 d D U P D 7
C19D C 0.7414(9) 0.1897(11) -0.0399(5) 0.100 Uani 0.841 1 d D U P D 7
H19L H 0.7677 0.1737 -0.0327 0.120 Uiso 0.841 1 calc R U P D 7
C20D C 0.7661(10) 0.2376(11) -0.0591(5) 0.109 Uani 0.841 1 d D U P D 7
H20L H 0.8114 0.2619 -0.0627 0.131 Uiso 0.841 1 calc R U P D 7
C21D C 0.7208(11) 0.2496(12) -0.0735(5) 0.128 Uani 0.841 1 d D U P D 7
H21L H 0.7339 0.2734 -0.0898 0.153 Uiso 0.841 1 calc R U P D 7
C22D C 0.6610(11) 0.2283(12) -0.0645(5) 0.121 Uani 0.841 1 d D U P D 7
H22L H 0.6343 0.2434 -0.0721 0.145 Uiso 0.841 1 calc R U P D 7
C23D C 0.5279(12) -0.0159(8) 0.0137(4) 0.082 Uani 0.841 1 d D U P D 7
H24H H 0.4991 -0.0207 -0.0013 0.123 Uiso 0.841 1 calc R U P D 7
H24I H 0.5596 -0.0283 0.0078 0.123 Uiso 0.841 1 calc R U P D 7
H24J H 0.5021 -0.0440 0.0285 0.123 Uiso 0.841 1 calc R U P D 7
C12W C 0.556(2) 0.046(2) 0.0253(8) 0.066 Uiso 0.159 1 d D U P D 8
H12M H 0.5202 0.0498 0.0337 0.080 Uiso 0.159 1 calc R U P D 8
C13W C 0.637(2) 0.118(3) -0.0098(10) 0.085 Uiso 0.159 1 d D U P D 8
H13M H 0.6692 0.1100 -0.0019 0.102 Uiso 0.159 1 calc R U P D 8
C14W C 0.578(2) 0.090(2) 0.0011(6) 0.077 Uiso 0.159 1 d D U P D 8
C15W C 0.531(3) 0.104(4) -0.0109(13) 0.085 Uiso 0.159 1 d D U P D 8
H15M H 0.4896 0.0880 -0.0031 0.102 Uiso 0.159 1 calc R U P D 8
C16W C 0.547(3) 0.140(4) -0.0331(13) 0.092 Uiso 0.159 1 d D U P D 8
H16M H 0.5148 0.1448 -0.0423 0.111 Uiso 0.159 1 calc R U P D 8
C17W C 0.609(3) 0.171(4) -0.0432(13) 0.097 Uiso 0.159 1 d D U P D 8
C18W C 0.654(2) 0.157(4) -0.0321(13) 0.093 Uiso 0.159 1 d D U P D 8
C19W C 0.715(3) 0.185(4) -0.0429(16) 0.102 Uiso 0.159 1 d D U P D 8
H19M H 0.7462 0.1753 -0.0352 0.123 Uiso 0.159 1 calc R U P D 8
C20W C 0.733(3) 0.225(4) -0.0640(16) 0.112 Uiso 0.159 1 d D U P D 8
H20M H 0.7762 0.2453 -0.0706 0.135 Uiso 0.159 1 calc R U P D 8
C21W C 0.685(4) 0.237(4) -0.0766(14) 0.114 Uiso 0.159 1 d D U P D 8
H21M H 0.6956 0.2622 -0.0925 0.136 Uiso 0.159 1 calc R U P D 8
C22W C 0.627(3) 0.211(4) -0.0653(14) 0.106 Uiso 0.159 1 d D U P D 8
H22M H 0.5957 0.2208 -0.0728 0.127 Uiso 0.159 1 calc R U P D 8
C23W C 0.528(5) -0.025(2) 0.0169(13) 0.066 Uiso 0.159 1 d D U P D 8
H24K H 0.4936 -0.0356 0.0034 0.098 Uiso 0.159 1 calc R U P D 8
H24L H 0.5619 -0.0314 0.0092 0.098 Uiso 0.159 1 calc R U P D 8
H24M H 0.5089 -0.0529 0.0326 0.098 Uiso 0.159 1 calc R U P D 8
C12B C 1.2595(7) 0.8062(8) 0.0863(4) 0.074 Uani 0.7479 1 d D U P E 9
H12N H 1.2501 0.8271 0.1017 0.088 Uiso 0.7479 1 calc R U P E 9
C13B C 1.3185(9) 0.7428(9) 0.0860(4) 0.073 Uani 0.7479 1 d D U P E 9
H13N H 1.2990 0.7250 0.0691 0.087 Uiso 0.7479 1 calc R U P E 9
C14B C 1.3060(6) 0.7850(8) 0.0981(4) 0.085 Uani 0.7479 1 d D U P E 9
C15B C 1.3378(11) 0.8156(11) 0.1224(5) 0.081 Uani 0.7479 1 d D U P E 9
H15N H 1.3296 0.8464 0.1311 0.097 Uiso 0.7479 1 calc R U P E 9
C16B C 1.3802(11) 0.7990(11) 0.1328(5) 0.081 Uani 0.7479 1 d D U P E 9
H16N H 1.4070 0.8231 0.1475 0.097 Uiso 0.7479 1 calc R U P E 9
C17B C 1.3854(10) 0.7485(10) 0.1226(4) 0.074 Uani 0.7479 1 d D U P E 9
C18B C 1.3598(11) 0.7244(10) 0.0978(4) 0.076 Uani 0.7479 1 d D U P E 9
C19B C 1.3731(11) 0.6804(11) 0.0857(4) 0.088 Uani 0.7479 1 d D U P E 9
H19N H 1.3537 0.6613 0.0689 0.106 Uiso 0.7479 1 calc R U P E 9
C20B C 1.4147(12) 0.6645(11) 0.0979(5) 0.104 Uani 0.7479 1 d D U P E 9
H20N H 1.4270 0.6368 0.0891 0.125 Uiso 0.7479 1 calc R U P E 9
C21B C 1.4397(12) 0.6898(12) 0.1242(5) 0.093 Uani 0.7479 1 d D U P E 9
H21N H 1.4674 0.6774 0.1330 0.112 Uiso 0.7479 1 calc R U P E 9
C22B C 1.4244(11) 0.7304(11) 0.1363(5) 0.094 Uani 0.7479 1 d D U P E 9
H22N H 1.4399 0.7465 0.1538 0.113 Uiso 0.7479 1 calc R U P E 9
C23B C 1.2865(10) 0.8558(8) 0.0663(5) 0.086 Uani 0.7479 1 d D U P E 9
H24N H 1.3274 0.8922 0.0729 0.128 Uiso 0.7479 1 calc R U P E 9
H24O H 1.2947 0.8382 0.0499 0.128 Uiso 0.7479 1 calc R U P E 9
H24P H 1.2558 0.8709 0.0624 0.128 Uiso 0.7479 1 calc R U P E 9
C12Y C 1.2597(13) 0.8058(14) 0.0861(10) 0.072 Uiso 0.2521 1 d D U P E 10
H12O H 1.2499 0.8329 0.0986 0.087 Uiso 0.2521 1 calc R U P E 10
C13Y C 1.3202(18) 0.7451(18) 0.0935(8) 0.076 Uiso 0.2521 1 d D U P E 10
H13O H 1.2985 0.7190 0.0783 0.091 Uiso 0.2521 1 calc R U P E 10
C14Y C 1.3064(10) 0.7909(14) 0.1010(8) 0.077 Uiso 0.2521 1 d D U P E 10
C15Y C 1.342(3) 0.832(2) 0.1231(11) 0.083 Uiso 0.2521 1 d D U P E 10
H15O H 1.3374 0.8681 0.1278 0.099 Uiso 0.2521 1 calc R U P E 10
C16Y C 1.382(3) 0.818(3) 0.1369(11) 0.083 Uiso 0.2521 1 d D U P E 10
H16O H 1.4046 0.8443 0.1519 0.100 Uiso 0.2521 1 calc R U P E 10
C17Y C 1.392(3) 0.768(2) 0.1303(9) 0.079 Uiso 0.2521 1 d D U P E 10
C18Y C 1.365(3) 0.734(3) 0.1069(9) 0.078 Uiso 0.2521 1 d D U P E 10
C19Y C 1.377(3) 0.686(2) 0.0993(10) 0.087 Uiso 0.2521 1 d D U P E 10
H19O H 1.3541 0.6593 0.0843 0.104 Uiso 0.2521 1 calc R U P E 10
C20Y C 1.419(3) 0.674(3) 0.1125(11) 0.090 Uiso 0.2521 1 d D U P E 10
H20O H 1.4332 0.6462 0.1051 0.108 Uiso 0.2521 1 calc R U P E 10
C21Y C 1.443(3) 0.705(3) 0.1380(10) 0.085 Uiso 0.2521 1 d D U P E 10
H21O H 1.4650 0.6912 0.1497 0.102 Uiso 0.2521 1 calc R U P E 10
C22Y C 1.433(3) 0.754(3) 0.1449(10) 0.081 Uiso 0.2521 1 d D U P E 10
H22O H 1.4540 0.7791 0.1602 0.098 Uiso 0.2521 1 calc R U P E 10
C23Y C 1.2907(18) 0.847(2) 0.0616(12) 0.082 Uiso 0.2521 1 d D U P E 10
H24Q H 1.3315 0.8857 0.0668 0.122 Uiso 0.2521 1 calc R U P E 10
H24R H 1.2997 0.8219 0.0484 0.122 Uiso 0.2521 1 calc R U P E 10
H24S H 1.2612 0.8601 0.0538 0.122 Uiso 0.2521 1 calc R U P E 10


_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
C1A C2A 1.32(2) . ?
C1A C1B 1.43(2) . ?
C1A H1AA 0.9500 . ?
C2A O1A 1.318(17) . ?
C2A C3A 1.43(2) . ?
C3A C3B 1.377(18) . ?
C3A C4A 1.40(2) . ?
C4A C5A 1.34(3) . ?
C4A H4AA 0.9500 . ?
C5A C5B 1.36(3) . ?
C5A H5AA 0.9500 . ?
C6A O1A 1.40(2) . ?
C6A C7A 1.54(2) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A N2A 1.50(2) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A N1A 1.266(15) . ?
C8A N2A 1.362(17) . ?
C8A C11A 1.43(2) . ?
C9A C10A 1.27(2) . ?
C9A N2A 1.399(19) . ?
C9A H9AA 0.9500 . ?
C10A N1A 1.386(17) . ?
C10A H10A 0.9500 . ?
C11A N3A 1.295(16) . ?
C11A H11A 0.9500 . ?
C12A N3A 1.480(19) . ?
C12A C14A 1.52(2) . ?
C12A C23A 1.56(2) . ?
C12A H12A 1.0000 . ?
C13A C14A 1.343(19) . ?
C13A C18A 1.414(19) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.47(2) . ?
C15A C16A 1.39(2) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.36(2) . ?
C16A H16A 0.9500 . ?
C17A C22A 1.43(2) . ?
C17A C18A 1.46(2) . ?
C18A C19A 1.383(19) . ?
C19A C20A 1.40(2) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.32(2) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.38(2) . ?
C21A H21A 0.9500 . ?
C22A H22A 0.9500 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C1B C2B 1.36(2) . ?
C1B H1BA 0.9500 . ?
C2B C3B 1.31(2) . ?
C2B O1B 1.414(18) . ?
C3B C4B 1.38(2) . ?
C4B C5B 1.33(3) . ?
C4B H4BA 0.9500 . ?
C5B H5BA 0.9500 . ?
C6B O1B 1.36(2) . ?
C6B C7B 1.48(2) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B N2B 1.43(2) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8B N1B 1.272(18) . ?
C8B C11B 1.36(2) . ?
C8B N2B 1.43(2) . ?
C9B N2B 1.29(2) . ?
C9B C10B 1.42(2) . ?
C9B H9BA 0.9500 . ?
C10B N1B 1.405(18) . ?
C10B H10B 0.9500 . ?
C11B N3B 1.281(17) . ?
C11B H11B 0.9500 . ?
C1C C1D 1.23(2) . ?
C1C C2C 1.32(2) . ?
C1C H1CA 0.9500 . ?
C2C C3C 1.41(2) . ?
C2C O1C 1.421(19) . ?
C3C C4C 1.42(2) . ?
C3C C3D 1.441(18) . ?
C4C C5C 1.42(3) . ?
C4C H4CA 0.9500 . ?
C5C C5D 1.23(2) . ?
C5C H5CA 0.9500 . ?
C6C O1C 1.46(2) . ?
C6C C7C 1.51(2) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C7C N2C 1.440(19) . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C8C N1C 1.296(16) . ?
C8C N2C 1.377(16) . ?
C8C C11C 1.422(18) . ?
C9C N2C 1.35(2) . ?
C9C C10C 1.39(2) . ?
C9C H9CA 0.9500 . ?
C10C N1C 1.386(17) . ?
C10C H10C 0.9500 . ?
C11C N3C 1.342(16) . ?
C11C H11C 0.9500 . ?
C12C C23C 1.43(2) . ?
C12C N3C 1.492(16) . ?
C12C C14C 1.575(19) . ?
C12C H12B 1.0000 . ?
C13C C14C 1.342(18) . ?
C13C C18C 1.347(19) . ?
C13C H13B 0.9500 . ?
C14C C15C 1.416(17) . ?
C15C C16C 1.355(19) . ?
C15C H15B 0.9500 . ?
C16C C17C 1.31(2) . ?
C16C H16B 0.9500 . ?
C17C C18C 1.44(2) . ?
C17C C22C 1.47(2) . ?
C18C C19C 1.45(2) . ?
C19C C20C 1.34(2) . ?
C19C H19B 0.9500 . ?
C20C C21C 1.45(2) . ?
C20C H20B 0.9500 . ?
C21C C22C 1.28(2) . ?
C21C H21B 0.9500 . ?
C22C H22B 0.9500 . ?
C23C H23D 0.9800 . ?
C23C H23E 0.9800 . ?
C23C H23F 0.9800 . ?
C1D C2D 1.35(2) . ?
C1D H1DA 0.9500 . ?
C2D O1D 1.316(17) . ?
C2D C3D 1.439(19) . ?
C3D C4D 1.32(2) . ?
C4D C5D 1.36(2) . ?
C4D H4DA 0.9500 . ?
C5D H5DA 0.9500 . ?
C6D C7D 1.468(17) . ?
C6D O1D 1.477(18) . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
C7D N2D 1.416(19) . ?
C7D H7DA 0.9900 . ?
C7D H7DB 0.9900 . ?
C8D N1D 1.232(17) . ?
C8D N2D 1.408(18) . ?
C8D C11D 1.49(2) . ?
C9D N2D 1.32(2) . ?
C9D C10D 1.38(2) . ?
C9D H9DA 0.9500 . ?
C10D N1D 1.42(2) . ?
C10D H10D 0.9500 . ?
C11D N3D 1.251(18) . ?
C11D H11D 0.9500 . ?
C1E C1F 1.35(2) . ?
C1E C2E 1.36(2) . ?
C1E H1EA 0.9500 . ?
C2E C3E 1.332(19) . ?
C2E O1E 1.422(17) . ?
C3E C4E 1.39(2) . ?
C3E C3F 1.46(2) . ?
C4E C5E 1.46(3) . ?
C4E H4EA 0.9500 . ?
C5E C5F 1.33(3) . ?
C5E H5EA 0.9500 . ?
C6E O1E 1.364(16) . ?
C6E C7E 1.56(2) . ?
C6E H6EA 0.9900 . ?
C6E H6EB 0.9900 . ?
C7E N2E 1.451(18) . ?
C7E H7EA 0.9900 . ?
C7E H7EB 0.9900 . ?
C8E N1E 1.309(14) . ?
C8E N2E 1.340(15) . ?
C8E C11E 1.445(17) . ?
C9E C10E 1.228(18) . ?
C9E N2E 1.362(18) . ?
C9E H9EA 0.9500 . ?
C10E N1E 1.368(15) . ?
C10E H10E 0.9500 . ?
C11E N3E 1.275(15) . ?
C11E H11E 0.9500 . ?
C12E C14E 1.484(19) . ?
C12E N3E 1.490(16) . ?
C12E C23E 1.495(18) . ?
C12E H12C 1.0000 . ?
C13E C14E 1.347(19) . ?
C13E C18E 1.368(19) . ?
C13E H13C 0.9500 . ?
C14E C15E 1.392(18) . ?
C15E C16E 1.34(2) . ?
C15E H15C 0.9500 . ?
C16E C17E 1.38(2) . ?
C16E H16C 0.9500 . ?
C17E C22E 1.39(2) . ?
C17E C18E 1.43(2) . ?
C18E C19E 1.41(2) . ?
C19E C20E 1.41(3) . ?
C19E H19C 0.9500 . ?
C20E C21E 1.40(3) . ?
C20E H20C 0.9500 . ?
C21E C22E 1.35(2) . ?
C21E H21C 0.9500 . ?
C22E H22C 0.9500 . ?
C23E H23G 0.9800 . ?
C23E H23H 0.9800 . ?
C23E H23I 0.9800 . ?
C1F C2F 1.34(2) . ?
C1F H1FA 0.9500 . ?
C2F C3F 1.36(2) . ?
C2F O1F 1.37(2) . ?
C3F C4F 1.40(2) . ?
C4F C5F 1.31(3) . ?
C4F H4FA 0.9500 . ?
C5F H5FA 0.9500 . ?
C6F O1F 1.414(18) . ?
C6F C7F 1.48(2) . ?
C6F H6FA 0.9900 . ?
C6F H6FB 0.9900 . ?
C7F N2F 1.457(18) . ?
C7F H7FA 0.9900 . ?
C7F H7FB 0.9900 . ?
C8F N2F 1.318(18) . ?
C8F N1F 1.347(17) . ?
C8F C11F 1.43(2) . ?
C9F C10F 1.311(19) . ?
C9F N2F 1.406(17) . ?
C9F H9FA 0.9500 . ?
C10F N1F 1.362(16) . ?
C10F H10F 0.9500 . ?
C11F N3F 1.327(17) . ?
C11F H11F 0.9500 . ?
C12F C23F 1.49(2) . ?
C12F N3F 1.509(18) . ?
C12F C14F 1.55(2) . ?
C12F H12D 1.0000 . ?
C13F C18F 1.38(2) . ?
C13F C14F 1.39(2) . ?
C13F H13D 0.9500 . ?
C14F C15F 1.44(2) . ?
C15F C16F 1.35(2) . ?
C15F H15D 0.9500 . ?
C16F C17F 1.43(2) . ?
C16F H16D 0.9500 . ?
C17F C18F 1.39(2) . ?
C17F C22F 1.39(2) . ?
C18F C19F 1.40(2) . ?
C19F C20F 1.35(3) . ?
C19F H19D 0.9500 . ?
C20F C21F 1.35(3) . ?
C20F H20D 0.9500 . ?
C21F C22F 1.41(2) . ?
C21F H21D 0.9500 . ?
C22F H22D 0.9500 . ?
C23F H23J 0.9800 . ?
C23F H23K 0.9800 . ?
C23F H23L 0.9800 . ?
C1G C2G 1.23(3) . ?
C1G C1H 1.47(3) . ?
C1G H1GA 0.9500 . ?
C2G O1G 1.39(2) . ?
C2G C3G 1.44(2) . ?
C3G C4G 1.36(2) . ?
C3G C3H 1.47(2) . ?
C4G C5G 1.35(2) . ?
C4G H4GA 0.9500 . ?
C5G C5H 1.37(3) . ?
C5G H5GA 0.9500 . ?
C6G O1G 1.36(2) . ?
C6G C7G 1.60(2) . ?
C6G H6GA 0.9900 . ?
C6G H6GB 0.9900 . ?
C7G N2G 1.453(18) . ?
C7G H7GA 0.9900 . ?
C7G H7GB 0.9900 . ?
C8G N1G 1.315(17) . ?
C8G C11G 1.375(19) . ?
C8G N2G 1.397(18) . ?
C9G C10G 1.37(2) . ?
C9G N2G 1.440(19) . ?
C9G H9GA 0.9500 . ?
C10G N1G 1.456(18) . ?
C10G H10G 0.9500 . ?
C11G N3G 1.268(17) . ?
C11G H11G 0.9500 . ?
C12G C14G 1.46(2) . ?
C12G N3G 1.563(19) . ?
C12G C23G 1.60(2) . ?
C12G H12E 1.0000 . ?
C13G C18G 1.35(2) . ?
C13G C14G 1.41(2) . ?
C13G H13E 0.9500 . ?
C14G C15G 1.378(19) . ?
C15G C16G 1.37(2) . ?
C15G H15E 0.9500 . ?
C16G C17G 1.36(2) . ?
C16G H16E 0.9500 . ?
C17G C22G 1.37(2) . ?
C17G C18G 1.42(2) . ?
C18G C19G 1.40(2) . ?
C19G C20G 1.36(2) . ?
C19G H19E 0.9500 . ?
C20G C21G 1.32(2) . ?
C20G H20E 0.9500 . ?
C21G C22G 1.36(2) . ?
C21G H21E 0.9500 . ?
C22G H22E 0.9500 . ?
C23G H23M 0.9800 . ?
C23G H23N 0.9800 . ?
C23G H23O 0.9800 . ?
C1H C2H 1.33(2) . ?
C1H H1HA 0.9500 . ?
C2H O1H 1.32(2) . ?
C2H C3H 1.36(2) . ?
C3H C4H 1.34(2) . ?
C4H C5H 1.48(3) . ?
C4H H4HA 0.9500 . ?
C5H H5HA 0.9500 . ?
C6H O1H 1.45(2) . ?
C6H C7H 1.56(2) . ?
C6H H6HA 0.9900 . ?
C6H H6HB 0.9900 . ?
C7H N2H 1.47(2) . ?
C7H H7HA 0.9900 . ?
C7H H7HB 0.9900 . ?
C8H N1H 1.339(18) . ?
C8H N2H 1.37(2) . ?
C8H C11H 1.40(2) . ?
C9H C10H 1.34(2) . ?
C9H N2H 1.38(2) . ?
C9H H9HA 0.9500 . ?
C10H N1H 1.372(18) . ?
C10H H10H 0.9500 . ?
C11H N3H 1.374(18) . ?
C11H H11H 0.9500 . ?
C12H C23H 1.44(2) . ?
C12H N3H 1.462(18) . ?
C12H C14H 1.56(3) . ?
C12H H12F 1.0000 . ?
C13H C14H 1.35(2) . ?
C13H C18H 1.42(2) . ?
C13H H13F 0.9500 . ?
C14H C15H 1.36(2) . ?
C15H C16H 1.33(2) . ?
C15H H15F 0.9500 . ?
C16H C17H 1.29(2) . ?
C16H H16F 0.9500 . ?
C17H C18H 1.48(2) . ?
C17H C22H 1.54(3) . ?
C18H C19H 1.34(2) . ?
C19H C20H 1.40(3) . ?
C19H H19F 0.9500 . ?
C20H C21H 1.34(3) . ?
C20H H20F 0.9500 . ?
C21H C22H 1.34(3) . ?
C21H H21F 0.9500 . ?
C22H H22F 0.9500 . ?
C23H H23P 0.9800 . ?
C23H H23Q 0.9800 . ?
C23H H23R 0.9800 . ?
C1I C1J 1.28(2) . ?
C1I C2I 1.35(2) . ?
C1I H1IA 0.9500 . ?
C2I C3I 1.40(2) . ?
C2I O1I 1.459(17) . ?
C3I C4I 1.33(2) . ?
C3I C3J 1.394(19) . ?
C4I C5I 1.32(2) . ?
C4I H4IA 0.9500 . ?
C5I C5J 1.36(3) . ?
C5I H5IA 0.9500 . ?
C6I O1I 1.439(18) . ?
C6I C7I 1.48(2) . ?
C6I H6IA 0.9900 . ?
C6I H6IB 0.9900 . ?
C7I N2I 1.428(19) . ?
C7I H7IA 0.9900 . ?
C7I H7IB 0.9900 . ?
C8I N1I 1.306(16) . ?
C8I N2I 1.348(16) . ?
C8I C11I 1.419(18) . ?
C9I C10I 1.35(2) . ?
C9I N2I 1.372(18) . ?
C9I H9IA 0.9500 . ?
C10I N1I 1.414(17) . ?
C10I H10I 0.9500 . ?
C11I N3I 1.323(15) . ?
C11I H11I 0.9500 . ?
C12I N3I 1.507(17) . ?
C12I C23I 1.55(2) . ?
C12I C14I 1.55(2) . ?
C12I H12G 1.0000 . ?
C13I C14I 1.38(2) . ?
C13I C18I 1.430(19) . ?
C13I H13G 0.9500 . ?
C14I C15I 1.414(19) . ?
C15I C16I 1.38(2) . ?
C15I H15G 0.9500 . ?
C16I C17I 1.35(2) . ?
C16I H16G 0.9500 . ?
C17I C18I 1.421(19) . ?
C17I C22I 1.47(2) . ?
C18I C19I 1.41(2) . ?
C19I C20I 1.368(19) . ?
C19I H19G 0.9500 . ?
C20I C21I 1.32(2) . ?
C20I H20G 0.9500 . ?
C21I C22I 1.47(2) . ?
C21I H21G 0.9500 . ?
C22I H22G 0.9500 . ?
C23I H23S 0.9800 . ?
C23I H23T 0.9800 . ?
C23I H23U 0.9800 . ?
C1J C2J 1.39(2) . ?
C1J H1JA 0.9500 . ?
C2J C3J 1.36(2) . ?
C2J O1J 1.415(19) . ?
C3J C4J 1.291(19) . ?
C4J C5J 1.33(2) . ?
C4J H4JA 0.9500 . ?
C5J H5JA 0.9500 . ?
C6J O1J 1.389(18) . ?
C6J C7J 1.49(2) . ?
C6J H6JA 0.9900 . ?
C6J H6JB 0.9900 . ?
C7J N2J 1.46(2) . ?
C7J H7JA 0.9900 . ?
C7J H7JB 0.9900 . ?
C8J N1J 1.308(17) . ?
C8J N2J 1.392(19) . ?
C8J C11J 1.45(2) . ?
C9J N2J 1.19(2) . ?
C9J C10J 1.34(2) . ?
C9J H9JA 0.9500 . ?
C10J N1J 1.392(18) . ?
C10J H10J 0.9500 . ?
C11J N3J 1.289(17) . ?
C11J H11J 0.9500 . ?
C1K C1L 1.34(2) . ?
C1K C2K 1.48(2) . ?
C1K H1KA 0.9500 . ?
C2K C3K 1.31(2) . ?
C2K O1K 1.361(18) . ?
C3K C3L 1.39(2) . ?
C3K C4K 1.47(3) . ?
C4K C5K 1.19(3) . ?
C4K H4KA 0.9500 . ?
C5K C5L 1.48(4) . ?
C5K H5KA 0.9500 . ?
C6K O1K 1.48(2) . ?
C6K C7K 1.54(2) . ?
C6K H6KA 0.9900 . ?
C6K H6KB 0.9900 . ?
C7K N2K 1.51(3) . ?
C7K H7KA 0.9900 . ?
C7K H7KB 0.9900 . ?
C8K N1K 1.28(2) . ?
C8K N2K 1.35(2) . ?
C8K C11K 1.42(2) . ?
C9K N2K 1.29(2) . ?
C9K C10K 1.43(3) . ?
C9K H9KA 0.9500 . ?
C10K N1K 1.354(19) . ?
C10K H10K 0.9500 . ?
C11K N3K 1.20(2) . ?
C11K H11K 0.9500 . ?
C12K C23K 1.482(13) . ?
C12K N3K 1.50(2) . ?
C12K C14K 1.56(2) . ?
C12K H12H 1.0000 . ?
C13K C14K 1.32(2) . ?
C13K C18K 1.39(2) . ?
C13K H13H 0.9500 . ?
C14K C15K 1.42(2) . ?
C15K C16K 1.38(3) . ?
C15K H15H 0.9500 . ?
C16K C17K 1.41(2) . ?
C16K H16H 0.9500 . ?
C17K C18K 1.41(2) . ?
C17K C22K 1.43(3) . ?
C18K C19K 1.37(2) . ?
C19K C20K 1.34(2) . ?
C19K H19H 0.9500 . ?
C20K C21K 1.40(3) . ?
C20K H20H 0.9500 . ?
C21K C22K 1.41(3) . ?
C21K H21H 0.9500 . ?
C22K H22H 0.9500 . ?
C23K H23V 0.9800 . ?
C23K H23W 0.9800 . ?
C23K H23X 0.9800 . ?
C1L C2L 1.36(2) . ?
C1L H1LA 0.9500 . ?
C2L O1L 1.342(16) . ?
C2L C3L 1.42(2) . ?
C3L C4L 1.43(2) . ?
C4L C5L 1.38(3) . ?
C4L H4LA 0.9500 . ?
C5L H5LA 0.9500 . ?
C6L O1L 1.404(17) . ?
C6L C7L 1.47(2) . ?
C6L H6LA 0.9900 . ?
C6L H6LB 0.9900 . ?
C7L N2L 1.526(19) . ?
C7L H7LA 0.9900 . ?
C7L H7LB 0.9900 . ?
C8L N2L 1.311(16) . ?
C8L N1L 1.352(16) . ?
C8L C11L 1.462(19) . ?
C9L C10L 1.34(2) . ?
C9L N2L 1.39(2) . ?
C9L H9LA 0.9500 . ?
C10L N1L 1.363(17) . ?
C10L H10L 0.9500 . ?
C11L N3L 1.264(17) . ?
C11L H11L 0.9500 . ?
C12L C14L 1.46(2) . ?
C12L C23L 1.55(2) . ?
C12L N3L 1.562(19) . ?
C12L H12I 1.0000 . ?
C13L C14L 1.43(2) . ?
C13L C18L 1.48(2) . ?
C13L H13I 0.9500 . ?
C14L C15L 1.40(2) . ?
C15L C16L 1.38(2) . ?
C15L H15I 0.9500 . ?
C16L C17L 1.36(2) . ?
C16L H16I 0.9500 . ?
C17L C22L 1.410(19) . ?
C17L C18L 1.42(2) . ?
C18L C19L 1.42(2) . ?
C19L C20L 1.36(2) . ?
C19L H19I 0.9500 . ?
C20L C21L 1.33(2) . ?
C20L H20I 0.9500 . ?
C21L C22L 1.21(2) . ?
C21L H21I 0.9500 . ?
C22L H22I 0.9500 . ?
C23L H23Y 0.9800 . ?
C23L H23Z 0.9800 . ?
C23L H24A 0.9800 . ?
Fe1 N1C 1.941(11) . ?
Fe1 N1E 1.962(10) . ?
Fe1 N1A 1.977(11) . ?
Fe1 N3C 1.988(12) . ?
Fe1 N3A 1.997(11) . ?
Fe1 N3E 2.033(12) . ?
Fe2 N1G 1.926(12) . ?
Fe2 N1I 1.937(11) . ?
Fe2 N1B 1.956(12) . ?
Fe2 N3I 1.990(11) . ?
Fe2 N3B 2.011(10) . ?
Fe2 N3G 2.029(12) . ?
Fe3 N1D 1.908(12) . ?
Fe3 N1H 1.929(14) . ?
Fe3 N3D 1.984(12) . ?
Fe3 N1K 1.991(14) . ?
Fe3 N3H 2.007(11) . ?
Fe3 N3K 2.052(16) . ?
Fe4 N1F 1.978(11) . ?
Fe4 N1L 1.980(13) . ?
Fe4 N1J 1.994(11) . ?
Fe4 N3F 2.000(11) . ?
Fe4 N3J 2.017(11) . ?
Fe4 N3L 2.020(12) . ?
N3B C12Y 1.51(2) . ?
N3B C12B 1.513(16) . ?
N3D C12W 1.50(2) . ?
N3D C12D 1.504(15) . ?
N3J C12J 1.481(18) . ?
N3J C12Q 1.49(2) . ?
S1A O3A 1.412(10) . ?
S1A O2A 1.413(10) . ?
S1A O4A 1.440(9) . ?
S1A C24A 1.763(15) . ?
C24A F3A 1.315(16) . ?
C24A F1A 1.335(16) . ?
C24A F2A 1.342(17) . ?
S1C O3C 1.394(9) . ?
S1C O4C 1.409(9) . ?
S1C O2C 1.449(9) . ?
S1C C24C 1.789(14) . ?
C24C F3C 1.320(14) . ?
C24C F1C 1.336(14) . ?
C24C F2C 1.351(14) . ?
S1D O3D 1.378(10) . ?
S1D O4D 1.408(10) . ?
S1D O2D 1.439(9) . ?
S1D C24D 1.774(15) . ?
C24D F3D 1.325(16) . ?
C24D F1D 1.329(16) . ?
C24D F2D 1.342(15) . ?
S1E O4E 1.403(10) . ?
S1E O2E 1.426(9) . ?
S1E O3E 1.437(10) . ?
S1E C24E 1.755(15) . ?
C24E F2E 1.331(15) . ?
C24E F1E 1.333(16) . ?
C24E F3E 1.352(15) . ?
S1F O2F 1.393(9) . ?
S1F O3F 1.419(11) . ?
S1F O4F 1.431(10) . ?
S1F C24F 1.769(13) . ?
C24F F3F 1.309(12) . ?
C24F F2F 1.328(14) . ?
C24F F1F 1.340(13) . ?
S1B O2B 1.369(13) . ?
S1B O3B 1.425(14) . ?
S1B O4B 1.452(13) . ?
S1B C24B 1.759(16) . ?
C24B F1B 1.337(17) . ?
C24B F3B 1.339(15) . ?
C24B F2B 1.342(17) . ?
S1Y O2Y 1.391(17) . ?
S1Y O4Y 1.419(17) . ?
S1Y O3Y 1.431(16) . ?
S1Y C24Y 1.779(18) . ?
C24Y F3Y 1.320(18) . ?
C24Y F2Y 1.327(18) . ?
C24Y F1Y 1.339(18) . ?
S1H O2H 1.419(13) . ?
S1H O3H 1.419(14) . ?
S1H O4H 1.420(14) . ?
S1H C24H 1.778(17) . ?
C24H F2H 1.330(17) . ?
C24H F1H 1.331(17) . ?
C24H F3H 1.336(17) . ?
S1S O2S 1.409(15) . ?
S1S O3S 1.419(16) . ?
S1S O4S 1.422(15) . ?
S1S C24S 1.782(18) . ?
C24S F2S 1.326(18) . ?
C24S F1S 1.329(18) . ?
C24S F3S 1.335(18) . ?
C12J C14J 1.498(18) . ?
C12J C23J 1.58(2) . ?
C12J H12J 1.0000 . ?
C13J C14J 1.357(17) . ?
C13J C18J 1.361(17) . ?
C13J H13J 0.9500 . ?
C14J C15J 1.409(16) . ?
C15J C16J 1.329(18) . ?
C15J H15J 0.9500 . ?
C16J C17J 1.374(15) . ?
C16J H16J 0.9500 . ?
C17J C22J 1.369(18) . ?
C17J C18J 1.393(17) . ?
C22J C21J 1.341(19) . ?
C22J H22J 0.9500 . ?
C21J C20J 1.43(2) . ?
C21J H21J 0.9500 . ?
C20J C19J 1.347(19) . ?
C20J H20J 0.9500 . ?
C19J C18J 1.373(17) . ?
C19J H19J 0.9500 . ?
C23J H24B 0.9800 . ?
C23J H24C 0.9800 . ?
C23J H24D 0.9800 . ?
C12Q C14Q 1.51(2) . ?
C12Q C23Q 1.53(2) . ?
C12Q H12K 1.0000 . ?
C13Q C14Q 1.34(2) . ?
C13Q C18Q 1.376(19) . ?
C13Q H13K 0.9500 . ?
C14Q C15Q 1.420(18) . ?
C15Q C16Q 1.33(2) . ?
C15Q H15K 0.9500 . ?
C16Q C17Q 1.373(17) . ?
C16Q H16K 0.9500 . ?
C17Q C22Q 1.37(2) . ?
C17Q C18Q 1.382(19) . ?
C18Q C19Q 1.379(19) . ?
C19Q C20Q 1.33(2) . ?
C19Q H19K 0.9500 . ?
C20Q C21Q 1.43(2) . ?
C20Q H20K 0.9500 . ?
C21Q C22Q 1.34(2) . ?
C21Q H21K 0.9500 . ?
C22Q H22K 0.9500 . ?
C23Q H24E 0.9800 . ?
C23Q H24F 0.9800 . ?
C23Q H24G 0.9800 . ?
C12D C23D 1.489(17) . ?
C12D C14D 1.508(16) . ?
C12D H12L 1.0000 . ?
C13D C14D 1.338(16) . ?
C13D C18D 1.374(16) . ?
C13D H13L 0.9500 . ?
C14D C15D 1.454(17) . ?
C15D C16D 1.303(17) . ?
C15D H15L 0.9500 . ?
C16D C17D 1.361(17) . ?
C16D H16L 0.9500 . ?
C17D C18D 1.371(19) . ?
C17D C22D 1.393(17) . ?
C18D C19D 1.382(17) . ?
C19D C20D 1.372(18) . ?
C19D H19L 0.9500 . ?
C20D C21D 1.44(2) . ?
C20D H20L 0.9500 . ?
C21D C22D 1.324(19) . ?
C21D H21L 0.9500 . ?
C22D H22L 0.9500 . ?
C23D H24H 0.9800 . ?
C23D H24I 0.9800 . ?
C23D H24J 0.9800 . ?
C12W C14W 1.51(2) . ?
C12W C23W 1.52(3) . ?
C12W H12M 1.0000 . ?
C13W C14W 1.34(2) . ?
C13W C18W 1.37(2) . ?
C13W H13M 0.9500 . ?
C14W C15W 1.44(2) . ?
C15W C16W 1.33(2) . ?
C15W H15M 0.9500 . ?
C16W C17W 1.37(2) . ?
C16W H16M 0.9500 . ?
C17W C22W 1.38(2) . ?
C17W C18W 1.38(2) . ?
C18W C19W 1.37(2) . ?
C19W C20W 1.34(2) . ?
C19W H19M 0.9500 . ?
C20W C21W 1.43(2) . ?
C20W H20M 0.9500 . ?
C21W C22W 1.34(2) . ?
C21W H21M 0.9500 . ?
C22W H22M 0.9500 . ?
C23W H24K 0.9800 . ?
C23W H24L 0.9800 . ?
C23W H24M 0.9800 . ?
C12B C23B 1.426(18) . ?
C12B C14B 1.541(17) . ?
C12B H12N 1.0000 . ?
C13B C14B 1.323(17) . ?
C13B C18B 1.388(16) . ?
C13B H13N 0.9500 . ?
C14B C15B 1.420(18) . ?
C15B C16B 1.355(17) . ?
C15B H15N 0.9500 . ?
C16B C17B 1.365(17) . ?
C16B H16N 0.9500 . ?
C17B C18B 1.368(19) . ?
C17B C22B 1.381(17) . ?
C18B C19B 1.374(17) . ?
C19B C20B 1.364(18) . ?
C19B H19N 0.9500 . ?
C20B C21B 1.44(2) . ?
C20B H20N 0.9500 . ?
C21B C22B 1.333(18) . ?
C21B H21N 0.9500 . ?
C22B H22N 0.9500 . ?
C23B H24N 0.9800 . ?
C23B H24O 0.9800 . ?
C23B H24P 0.9800 . ?
C12Y C23Y 1.50(3) . ?
C12Y C14Y 1.52(2) . ?
C12Y H12O 1.0000 . ?
C13Y C14Y 1.34(2) . ?
C13Y C18Y 1.38(2) . ?
C13Y H13O 0.9500 . ?
C14Y C15Y 1.43(2) . ?
C15Y C16Y 1.34(2) . ?
C15Y H15O 0.9500 . ?
C16Y C17Y 1.37(2) . ?
C16Y H16O 0.9500 . ?
C17Y C18Y 1.37(2) . ?
C17Y C22Y 1.37(2) . ?
C18Y C19Y 1.37(2) . ?
C19Y C20Y 1.34(2) . ?
C19Y H19O 0.9500 . ?
C20Y C21Y 1.43(2) . ?
C20Y H20O 0.9500 . ?
C21Y C22Y 1.34(2) . ?
C21Y H21O 0.9500 . ?
C22Y H22O 0.9500 . ?
C23Y H24Q 0.9800 . ?
C23Y H24R 0.9800 . ?
C23Y H24S 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
C2A C1A C1B 123.1(15) . . ?
C2A C1A H1AA 118.5 . . ?
C1B C1A H1AA 118.5 . . ?
C1A C2A O1A 122.7(14) . . ?
C1A C2A C3A 115.7(14) . . ?
O1A C2A C3A 121.5(14) . . ?
C3B C3A C4A 119.7(15) . . ?
C3B C3A C2A 121.3(13) . . ?
C4A C3A C2A 118.9(14) . . ?
C5A C4A C3A 121.5(18) . . ?
C5A C4A H4AA 119.3 . . ?
C3A C4A H4AA 119.3 . . ?
C4A C5A C5B 117.3(19) . . ?
C4A C5A H5AA 121.4 . . ?
C5B C5A H5AA 121.4 . . ?
O1A C6A C7A 109.8(15) . . ?
O1A C6A H6AA 109.7 . . ?
C7A C6A H6AA 109.7 . . ?
O1A C6A H6AB 109.7 . . ?
C7A C6A H6AB 109.7 . . ?
H6AA C6A H6AB 108.2 . . ?
N2A C7A C6A 106.8(14) . . ?
N2A C7A H7AA 110.4 . . ?
C6A C7A H7AA 110.4 . . ?
N2A C7A H7AB 110.4 . . ?
C6A C7A H7AB 110.4 . . ?
H7AA C7A H7AB 108.6 . . ?
N1A C8A N2A 110.2(13) . . ?
N1A C8A C11A 121.3(12) . . ?
N2A C8A C11A 128.5(13) . . ?
C10A C9A N2A 113.6(15) . . ?
C10A C9A H9AA 123.2 . . ?
N2A C9A H9AA 123.2 . . ?
C9A C10A N1A 103.5(13) . . ?
C9A C10A H10A 128.2 . . ?
N1A C10A H10A 128.2 . . ?
N3A C11A C8A 111.3(12) . . ?
N3A C11A H11A 124.3 . . ?
C8A C11A H11A 124.3 . . ?
N3A C12A C14A 112.5(11) . . ?
N3A C12A C23A 115.5(13) . . ?
C14A C12A C23A 107.7(12) . . ?
N3A C12A H12A 106.9 . . ?
C14A C12A H12A 106.9 . . ?
C23A C12A H12A 106.9 . . ?
C14A C13A C18A 123.0(14) . . ?
C14A C13A H13A 118.5 . . ?
C18A C13A H13A 118.5 . . ?
C13A C14A C15A 117.2(15) . . ?
C13A C14A C12A 124.2(15) . . ?
C15A C14A C12A 118.3(14) . . ?
C16A C15A C14A 122.3(15) . . ?
C16A C15A H15A 118.9 . . ?
C14A C15A H15A 118.9 . . ?
C17A C16A C15A 118.3(15) . . ?
C17A C16A H16A 120.8 . . ?
C15A C16A H16A 120.8 . . ?
C16A C17A C22A 118.6(15) . . ?
C16A C17A C18A 121.6(15) . . ?
C22A C17A C18A 119.7(14) . . ?
C19A C18A C13A 126.8(15) . . ?
C19A C18A C17A 115.8(14) . . ?
C13A C18A C17A 117.4(13) . . ?
C18A C19A C20A 122.1(16) . . ?
C18A C19A H19A 118.9 . . ?
C20A C19A H19A 118.9 . . ?
C21A C20A C19A 121.5(17) . . ?
C21A C20A H20A 119.3 . . ?
C19A C20A H20A 119.3 . . ?
C20A C21A C22A 120.9(18) . . ?
C20A C21A H21A 119.6 . . ?
C22A C21A H21A 119.6 . . ?
C21A C22A C17A 119.5(17) . . ?
C21A C22A H22A 120.3 . . ?
C17A C22A H22A 120.3 . . ?
C12A C23A H23A 109.5 . . ?
C12A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C12A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C2B C1B C1A 117.7(16) . . ?
C2B C1B H1BA 121.1 . . ?
C1A C1B H1BA 121.1 . . ?
C3B C2B C1B 121.8(14) . . ?
C3B C2B O1B 120.8(14) . . ?
C1B C2B O1B 117.3(16) . . ?
C2B C3B C3A 120.3(14) . . ?
C2B C3B C4B 122.4(16) . . ?
C3A C3B C4B 117.4(15) . . ?
C5B C4B C3B 121(2) . . ?
C5B C4B H4BA 119.5 . . ?
C3B C4B H4BA 119.5 . . ?
C4B C5B C5A 123(2) . . ?
C4B C5B H5BA 118.5 . . ?
C5A C5B H5BA 118.5 . . ?
O1B C6B C7B 108.2(15) . . ?
O1B C6B H6BA 110.1 . . ?
C7B C6B H6BA 110.1 . . ?
O1B C6B H6BB 110.1 . . ?
C7B C6B H6BB 110.1 . . ?
H6BA C6B H6BB 108.4 . . ?
N2B C7B C6B 113.4(15) . . ?
N2B C7B H7BA 108.9 . . ?
C6B C7B H7BA 108.9 . . ?
N2B C7B H7BB 108.9 . . ?
C6B C7B H7BB 108.9 . . ?
H7BA C7B H7BB 107.7 . . ?
N1B C8B C11B 120.9(15) . . ?
N1B C8B N2B 110.4(15) . . ?
C11B C8B N2B 128.8(15) . . ?
N2B C9B C10B 112.4(16) . . ?
N2B C9B H9BA 123.8 . . ?
C10B C9B H9BA 123.8 . . ?
N1B C10B C9B 102.0(16) . . ?
N1B C10B H10B 129.0 . . ?
C9B C10B H10B 129.0 . . ?
N3B C11B C8B 113.7(15) . . ?
N3B C11B H11B 123.1 . . ?
C8B C11B H11B 123.1 . . ?
C1D C1C C2C 120.0(18) . . ?
C1D C1C H1CA 120.0 . . ?
C2C C1C H1CA 120.0 . . ?
C1C C2C C3C 123.4(16) . . ?
C1C C2C O1C 121.4(17) . . ?
C3C C2C O1C 115.2(16) . . ?
C2C C3C C4C 128.4(15) . . ?
C2C C3C C3D 116.0(14) . . ?
C4C C3C C3D 115.5(13) . . ?
C5C C4C C3C 117.2(15) . . ?
C5C C4C H4CA 121.4 . . ?
C3C C4C H4CA 121.4 . . ?
C5D C5C C4C 125.7(19) . . ?
C5D C5C H5CA 117.2 . . ?
C4C C5C H5CA 117.2 . . ?
O1C C6C C7C 105.2(13) . . ?
O1C C6C H6CA 110.7 . . ?
C7C C6C H6CA 110.7 . . ?
O1C C6C H6CB 110.7 . . ?
C7C C6C H6CB 110.7 . . ?
H6CA C6C H6CB 108.8 . . ?
N2C C7C C6C 107.7(15) . . ?
N2C C7C H7CA 110.2 . . ?
C6C C7C H7CA 110.2 . . ?
N2C C7C H7CB 110.2 . . ?
C6C C7C H7CB 110.2 . . ?
H7CA C7C H7CB 108.5 . . ?
N1C C8C N2C 111.9(12) . . ?
N1C C8C C11C 115.9(12) . . ?
N2C C8C C11C 132.2(13) . . ?
N2C C9C C10C 110.8(15) . . ?
N2C C9C H9CA 124.6 . . ?
C10C C9C H9CA 124.6 . . ?
N1C C10C C9C 104.5(15) . . ?
N1C C10C H10C 127.7 . . ?
C9C C10C H10C 127.7 . . ?
N3C C11C C8C 115.0(12) . . ?
N3C C11C H11C 122.5 . . ?
C8C C11C H11C 122.5 . . ?
C23C C12C N3C 116.7(12) . . ?
C23C C12C C14C 111.3(11) . . ?
N3C C12C C14C 108.4(10) . . ?
C23C C12C H12B 106.6 . . ?
N3C C12C H12B 106.6 . . ?
C14C C12C H12B 106.6 . . ?
C14C C13C C18C 119.9(13) . . ?
C14C C13C H13B 120.0 . . ?
C18C C13C H13B 120.0 . . ?
C13C C14C C15C 121.5(12) . . ?
C13C C14C C12C 124.3(11) . . ?
C15C C14C C12C 114.2(11) . . ?
C16C C15C C14C 115.4(13) . . ?
C16C C15C H15B 122.3 . . ?
C14C C15C H15B 122.3 . . ?
C17C C16C C15C 126.3(14) . . ?
C17C C16C H16B 116.8 . . ?
C15C C16C H16B 116.8 . . ?
C16C C17C C18C 116.2(14) . . ?
C16C C17C C22C 128.1(15) . . ?
C18C C17C C22C 115.7(15) . . ?
C13C C18C C17C 120.4(15) . . ?
C13C C18C C19C 123.1(14) . . ?
C17C C18C C19C 116.3(13) . . ?
C20C C19C C18C 123.4(16) . . ?
C20C C19C H19B 118.3 . . ?
C18C C19C H19B 118.3 . . ?
C19C C20C C21C 119.8(16) . . ?
C19C C20C H20B 120.1 . . ?
C21C C20C H20B 120.1 . . ?
C22C C21C C20C 118.1(15) . . ?
C22C C21C H21B 121.0 . . ?
C20C C21C H21B 121.0 . . ?
C21C C22C C17C 125.9(16) . . ?
C21C C22C H22B 117.0 . . ?
C17C C22C H22B 117.0 . . ?
C12C C23C H23D 109.5 . . ?
C12C C23C H23E 109.5 . . ?
H23D C23C H23E 109.5 . . ?
C12C C23C H23F 109.5 . . ?
H23D C23C H23F 109.5 . . ?
H23E C23C H23F 109.5 . . ?
C1C C1D C2D 126.1(19) . . ?
C1C C1D H1DA 117.0 . . ?
C2D C1D H1DA 117.0 . . ?
O1D C2D C1D 128.6(15) . . ?
O1D C2D C3D 112.8(12) . . ?
C1D C2D C3D 118.4(15) . . ?
C4D C3D C2D 125.7(14) . . ?
C4D C3D C3C 118.2(14) . . ?
C2D C3D C3C 116.0(12) . . ?
C3D C4D C5D 125.6(16) . . ?
C3D C4D H4DA 117.2 . . ?
C5D C4D H4DA 117.2 . . ?
C5C C5D C4D 117.4(17) . . ?
C5C C5D H5DA 121.3 . . ?
C4D C5D H5DA 121.3 . . ?
C7D C6D O1D 107.9(12) . . ?
C7D C6D H6DA 110.1 . . ?
O1D C6D H6DA 110.1 . . ?
C7D C6D H6DB 110.1 . . ?
O1D C6D H6DB 110.1 . . ?
H6DA C6D H6DB 108.4 . . ?
N2D C7D C6D 115.1(13) . . ?
N2D C7D H7DA 108.5 . . ?
C6D C7D H7DA 108.5 . . ?
N2D C7D H7DB 108.5 . . ?
C6D C7D H7DB 108.5 . . ?
H7DA C7D H7DB 107.5 . . ?
N1D C8D N2D 114.7(15) . . ?
N1D C8D C11D 116.6(13) . . ?
N2D C8D C11D 128.6(15) . . ?
N2D C9D C10D 107.0(15) . . ?
N2D C9D H9DA 126.5 . . ?
C10D C9D H9DA 126.5 . . ?
C9D C10D N1D 108.7(17) . . ?
C9D C10D H10D 125.6 . . ?
N1D C10D H10D 125.6 . . ?
N3D C11D C8D 112.0(14) . . ?
N3D C11D H11D 124.0 . . ?
C8D C11D H11D 124.0 . . ?
C1F C1E C2E 124.6(17) . . ?
C1F C1E H1EA 117.7 . . ?
C2E C1E H1EA 117.7 . . ?
C3E C2E C1E 118.0(16) . . ?
C3E C2E O1E 116.9(12) . . ?
C1E C2E O1E 123.5(14) . . ?
C2E C3E C4E 122.3(15) . . ?
C2E C3E C3F 117.7(13) . . ?
C4E C3E C3F 119.9(14) . . ?
C3E C4E C5E 116.0(18) . . ?
C3E C4E H4EA 122.0 . . ?
C5E C4E H4EA 122.0 . . ?
C5F C5E C4E 123(2) . . ?
C5F C5E H5EA 118.7 . . ?
C4E C5E H5EA 118.7 . . ?
O1E C6E C7E 109.0(11) . . ?
O1E C6E H6EA 109.9 . . ?
C7E C6E H6EA 109.9 . . ?
O1E C6E H6EB 109.9 . . ?
C7E C6E H6EB 109.9 . . ?
H6EA C6E H6EB 108.3 . . ?
N2E C7E C6E 109.9(12) . . ?
N2E C7E H7EA 109.7 . . ?
C6E C7E H7EA 109.7 . . ?
N2E C7E H7EB 109.7 . . ?
C6E C7E H7EB 109.7 . . ?
H7EA C7E H7EB 108.2 . . ?
N1E C8E N2E 110.0(10) . . ?
N1E C8E C11E 117.2(11) . . ?
N2E C8E C11E 132.7(11) . . ?
C10E C9E N2E 108.6(14) . . ?
C10E C9E H9EA 125.7 . . ?
N2E C9E H9EA 125.7 . . ?
C9E C10E N1E 111.7(13) . . ?
C9E C10E H10E 124.1 . . ?
N1E C10E H10E 124.1 . . ?
N3E C11E C8E 114.3(11) . . ?
N3E C11E H11E 122.8 . . ?
C8E C11E H11E 122.8 . . ?
C14E C12E N3E 111.3(11) . . ?
C14E C12E C23E 112.8(11) . . ?
N3E C12E C23E 114.2(11) . . ?
C14E C12E H12C 105.9 . . ?
N3E C12E H12C 105.9 . . ?
C23E C12E H12C 105.9 . . ?
C14E C13E C18E 123.0(14) . . ?
C14E C13E H13C 118.5 . . ?
C18E C13E H13C 118.5 . . ?
C13E C14E C15E 116.5(14) . . ?
C13E C14E C12E 123.0(13) . . ?
C15E C14E C12E 120.4(13) . . ?
C16E C15E C14E 124.3(15) . . ?
C16E C15E H15C 117.9 . . ?
C14E C15E H15C 117.9 . . ?
C15E C16E C17E 118.5(14) . . ?
C15E C16E H16C 120.7 . . ?
C17E C16E H16C 120.7 . . ?
C16E C17E C22E 122.1(15) . . ?
C16E C17E C18E 118.8(14) . . ?
C22E C17E C18E 118.7(15) . . ?
C13E C18E C19E 119.9(15) . . ?
C13E C18E C17E 118.4(15) . . ?
C19E C18E C17E 121.7(15) . . ?
C20E C19E C18E 116.1(17) . . ?
C20E C19E H19C 121.9 . . ?
C18E C19E H19C 121.9 . . ?
C21E C20E C19E 121(2) . . ?
C21E C20E H20C 119.5 . . ?
C19E C20E H20C 119.5 . . ?
C22E C21E C20E 122.1(19) . . ?
C22E C21E H21C 119.0 . . ?
C20E C21E H21C 119.0 . . ?
C21E C22E C17E 119.9(17) . . ?
C21E C22E H22C 120.1 . . ?
C17E C22E H22C 120.1 . . ?
C12E C23E H23G 109.5 . . ?
C12E C23E H23H 109.5 . . ?
H23G C23E H23H 109.5 . . ?
C12E C23E H23I 109.5 . . ?
H23G C23E H23I 109.5 . . ?
H23H C23E H23I 109.5 . . ?
C2F C1F C1E 119.1(16) . . ?
C2F C1F H1FA 120.5 . . ?
C1E C1F H1FA 120.5 . . ?
C1F C2F C3F 119.4(18) . . ?
C1F C2F O1F 121.7(15) . . ?
C3F C2F O1F 118.9(17) . . ?
C2F C3F C4F 122.5(16) . . ?
C2F C3F C3E 120.4(15) . . ?
C4F C3F C3E 116.7(14) . . ?
C5F C4F C3F 123.7(19) . . ?
C5F C4F H4FA 118.1 . . ?
C3F C4F H4FA 118.1 . . ?
C4F C5F C5E 120.8(19) . . ?
C4F C5F H5FA 119.6 . . ?
C5E C5F H5FA 119.6 . . ?
O1F C6F C7F 108.6(14) . . ?
O1F C6F H6FA 110.0 . . ?
C7F C6F H6FA 110.0 . . ?
O1F C6F H6FB 110.0 . . ?
C7F C6F H6FB 110.0 . . ?
H6FA C6F H6FB 108.4 . . ?
N2F C7F C6F 109.3(13) . . ?
N2F C7F H7FA 109.8 . . ?
C6F C7F H7FA 109.8 . . ?
N2F C7F H7FB 109.8 . . ?
C6F C7F H7FB 109.8 . . ?
H7FA C7F H7FB 108.3 . . ?
N2F C8F N1F 114.1(13) . . ?
N2F C8F C11F 133.1(13) . . ?
N1F C8F C11F 112.7(14) . . ?
C10F C9F N2F 108.2(12) . . ?
C10F C9F H9FA 125.9 . . ?
N2F C9F H9FA 125.9 . . ?
C9F C10F N1F 110.9(13) . . ?
C9F C10F H10F 124.6 . . ?
N1F C10F H10F 124.6 . . ?
N3F C11F C8F 120.0(12) . . ?
N3F C11F H11F 120.0 . . ?
C8F C11F H11F 120.0 . . ?
C23F C12F N3F 115.2(13) . . ?
C23F C12F C14F 109.6(12) . . ?
N3F C12F C14F 107.8(11) . . ?
C23F C12F H12D 108.0 . . ?
N3F C12F H12D 108.0 . . ?
C14F C12F H12D 108.0 . . ?
C18F C13F C14F 123.7(17) . . ?
C18F C13F H13D 118.1 . . ?
C14F C13F H13D 118.1 . . ?
C13F C14F C15F 117.5(16) . . ?
C13F C14F C12F 126.6(14) . . ?
C15F C14F C12F 115.9(14) . . ?
C16F C15F C14F 118.8(18) . . ?
C16F C15F H15D 120.6 . . ?
C14F C15F H15D 120.6 . . ?
C15F C16F C17F 122.8(15) . . ?
C15F C16F H16D 118.6 . . ?
C17F C16F H16D 118.6 . . ?
C18F C17F C22F 121.6(15) . . ?
C18F C17F C16F 118.3(14) . . ?
C22F C17F C16F 119.9(15) . . ?
C13F C18F C17F 118.8(16) . . ?
C13F C18F C19F 124.6(18) . . ?
C17F C18F C19F 116.1(16) . . ?
C20F C19F C18F 121(2) . . ?
C20F C19F H19D 119.4 . . ?
C18F C19F H19D 119.4 . . ?
C21F C20F C19F 123.7(19) . . ?
C21F C20F H20D 118.1 . . ?
C19F C20F H20D 118.1 . . ?
C20F C21F C22F 116.8(17) . . ?
C20F C21F H21D 121.6 . . ?
C22F C21F H21D 121.6 . . ?
C17F C22F C21F 119.9(16) . . ?
C17F C22F H22D 120.0 . . ?
C21F C22F H22D 120.0 . . ?
C12F C23F H23J 109.5 . . ?
C12F C23F H23K 109.5 . . ?
H23J C23F H23K 109.5 . . ?
C12F C23F H23L 109.5 . . ?
H23J C23F H23L 109.5 . . ?
H23K C23F H23L 109.5 . . ?
C2G C1G C1H 133(2) . . ?
C2G C1G H1GA 113.6 . . ?
C1H C1G H1GA 113.6 . . ?
C1G C2G O1G 126(2) . . ?
C1G C2G C3G 112(2) . . ?
O1G C2G C3G 121.9(16) . . ?
C4G C3G C2G 119.3(16) . . ?
C4G C3G C3H 120.2(14) . . ?
C2G C3G C3H 120.5(15) . . ?
C5G C4G C3G 118.0(18) . . ?
C5G C4G H4GA 121.0 . . ?
C3G C4G H4GA 121.0 . . ?
C4G C5G C5H 129(2) . . ?
C4G C5G H5GA 115.3 . . ?
C5H C5G H5GA 115.3 . . ?
O1G C6G C7G 106.1(13) . . ?
O1G C6G H6GA 110.5 . . ?
C7G C6G H6GA 110.5 . . ?
O1G C6G H6GB 110.5 . . ?
C7G C6G H6GB 110.5 . . ?
H6GA C6G H6GB 108.7 . . ?
N2G C7G C6G 111.3(13) . . ?
N2G C7G H7GA 109.4 . . ?
C6G C7G H7GA 109.4 . . ?
N2G C7G H7GB 109.4 . . ?
C6G C7G H7GB 109.4 . . ?
H7GA C7G H7GB 108.0 . . ?
N1G C8G C11G 117.9(13) . . ?
N1G C8G N2G 110.1(13) . . ?
C11G C8G N2G 131.3(15) . . ?
C10G C9G N2G 105.6(14) . . ?
C10G C9G H9GA 127.2 . . ?
N2G C9G H9GA 127.2 . . ?
C9G C10G N1G 108.6(13) . . ?
C9G C10G H10G 125.7 . . ?
N1G C10G H10G 125.7 . . ?
N3G C11G C8G 114.5(13) . . ?
N3G C11G H11G 122.7 . . ?
C8G C11G H11G 122.7 . . ?
C14G C12G N3G 109.0(13) . . ?
C14G C12G C23G 114.5(12) . . ?
N3G C12G C23G 107.5(13) . . ?
C14G C12G H12E 108.6 . . ?
N3G C12G H12E 108.6 . . ?
C23G C12G H12E 108.6 . . ?
C18G C13G C14G 119.4(15) . . ?
C18G C13G H13E 120.3 . . ?
C14G C13G H13E 120.3 . . ?
C15G C14G C13G 118.5(13) . . ?
C15G C14G C12G 117.8(13) . . ?
C13G C14G C12G 123.6(14) . . ?
C16G C15G C14G 123.0(16) . . ?
C16G C15G H15E 118.5 . . ?
C14G C15G H15E 118.5 . . ?
C17G C16G C15G 117.7(16) . . ?
C17G C16G H16E 121.2 . . ?
C15G C16G H16E 121.2 . . ?
C16G C17G C22G 122.6(17) . . ?
C16G C17G C18G 121.0(15) . . ?
C22G C17G C18G 116.4(14) . . ?
C13G C18G C19G 121.4(16) . . ?
C13G C18G C17G 120.2(14) . . ?
C19G C18G C17G 117.8(14) . . ?
C20G C19G C18G 120.8(19) . . ?
C20G C19G H19E 119.6 . . ?
C18G C19G H19E 119.6 . . ?
C21G C20G C19G 122(2) . . ?
C21G C20G H20E 118.9 . . ?
C19G C20G H20E 118.9 . . ?
C20G C21G C22G 118.3(18) . . ?
C20G C21G H21E 120.9 . . ?
C22G C21G H21E 120.9 . . ?
C21G C22G C17G 124.4(18) . . ?
C21G C22G H22E 117.8 . . ?
C17G C22G H22E 117.8 . . ?
C12G C23G H23M 109.5 . . ?
C12G C23G H23N 109.5 . . ?
H23M C23G H23N 109.5 . . ?
C12G C23G H23O 109.5 . . ?
H23M C23G H23O 109.5 . . ?
H23N C23G H23O 109.5 . . ?
C2H C1H C1G 114(2) . . ?
C2H C1H H1HA 123.1 . . ?
C1G C1H H1HA 123.1 . . ?
O1H C2H C1H 123.6(19) . . ?
O1H C2H C3H 114.7(13) . . ?
C1H C2H C3H 121.7(19) . . ?
C4H C3H C2H 124.3(16) . . ?
C4H C3H C3G 116.8(14) . . ?
C2H C3H C3G 118.7(13) . . ?
C3H C4H C5H 125.3(17) . . ?
C3H C4H H4HA 117.4 . . ?
C5H C4H H4HA 117.4 . . ?
C5G C5H C4H 110.1(18) . . ?
C5G C5H H5HA 124.9 . . ?
C4H C5H H5HA 124.9 . . ?
O1H C6H C7H 108.6(14) . . ?
O1H C6H H6HA 110.0 . . ?
C7H C6H H6HA 110.0 . . ?
O1H C6H H6HB 110.0 . . ?
C7H C6H H6HB 110.0 . . ?
H6HA C6H H6HB 108.4 . . ?
N2H C7H C6H 111.6(14) . . ?
N2H C7H H7HA 109.3 . . ?
C6H C7H H7HA 109.3 . . ?
N2H C7H H7HB 109.3 . . ?
C6H C7H H7HB 109.3 . . ?
H7HA C7H H7HB 108.0 . . ?
N1H C8H N2H 109.2(13) . . ?
N1H C8H C11H 117.9(14) . . ?
N2H C8H C11H 132.6(14) . . ?
C10H C9H N2H 108.1(16) . . ?
C10H C9H H9HA 126.0 . . ?
N2H C9H H9HA 126.0 . . ?
C9H C10H N1H 108.7(14) . . ?
C9H C10H H10H 125.7 . . ?
N1H C10H H10H 125.7 . . ?
N3H C11H C8H 115.5(12) . . ?
N3H C11H H11H 122.2 . . ?
C8H C11H H11H 122.2 . . ?
C23H C12H N3H 117.4(14) . . ?
C23H C12H C14H 110.9(14) . . ?
N3H C12H C14H 112.0(12) . . ?
C23H C12H H12F 105.1 . . ?
N3H C12H H12F 105.1 . . ?
C14H C12H H12F 105.1 . . ?
C14H C13H C18H 118.9(18) . . ?
C14H C13H H13F 120.6 . . ?
C18H C13H H13F 120.6 . . ?
C13H C14H C15H 124(2) . . ?
C13H C14H C12H 119.9(17) . . ?
C15H C14H C12H 115.1(16) . . ?
C16H C15H C14H 117.4(17) . . ?
C16H C15H H15F 121.3 . . ?
C14H C15H H15F 121.3 . . ?
C17H C16H C15H 123.2(17) . . ?
C17H C16H H16F 118.4 . . ?
C15H C16H H16F 118.4 . . ?
C16H C17H C18H 122.1(19) . . ?
C16H C17H C22H 130.5(19) . . ?
C18H C17H C22H 107.4(19) . . ?
C19H C18H C13H 122.8(19) . . ?
C19H C18H C17H 123.0(19) . . ?
C13H C18H C17H 113.4(16) . . ?
C18H C19H C20H 124(2) . . ?
C18H C19H H19F 118.1 . . ?
C20H C19H H19F 118.1 . . ?
C21H C20H C19H 119(2) . . ?
C21H C20H H20F 120.4 . . ?
C19H C20H H20F 120.4 . . ?
C20H C21H C22H 120(2) . . ?
C20H C21H H21F 120.0 . . ?
C22H C21H H21F 120.0 . . ?
C21H C22H C17H 126(2) . . ?
C21H C22H H22F 116.8 . . ?
C17H C22H H22F 116.8 . . ?
C12H C23H H23P 109.5 . . ?
C12H C23H H23Q 109.5 . . ?
H23P C23H H23Q 109.5 . . ?
C12H C23H H23R 109.5 . . ?
H23P C23H H23R 109.5 . . ?
H23Q C23H H23R 109.5 . . ?
C1J C1I C2I 125.2(18) . . ?
C1J C1I H1IA 117.4 . . ?
C2I C1I H1IA 117.4 . . ?
C1I C2I C3I 120.4(14) . . ?
C1I C2I O1I 123.6(17) . . ?
C3I C2I O1I 115.9(15) . . ?
C4I C3I C3J 114.2(15) . . ?
C4I C3I C2I 128.3(16) . . ?
C3J C3I C2I 117.5(14) . . ?
C5I C4I C3I 127.2(19) . . ?
C5I C4I H4IA 116.4 . . ?
C3I C4I H4IA 116.4 . . ?
C4I C5I C5J 117(2) . . ?
C4I C5I H5IA 121.3 . . ?
C5J C5I H5IA 121.3 . . ?
O1I C6I C7I 103.1(12) . . ?
O1I C6I H6IA 111.2 . . ?
C7I C6I H6IA 111.2 . . ?
O1I C6I H6IB 111.2 . . ?
C7I C6I H6IB 111.2 . . ?
H6IA C6I H6IB 109.1 . . ?
N2I C7I C6I 111.2(13) . . ?
N2I C7I H7IA 109.4 . . ?
C6I C7I H7IA 109.4 . . ?
N2I C7I H7IB 109.4 . . ?
C6I C7I H7IB 109.4 . . ?
H7IA C7I H7IB 108.0 . . ?
N1I C8I N2I 114.3(12) . . ?
N1I C8I C11I 113.8(12) . . ?
N2I C8I C11I 131.8(13) . . ?
C10I C9I N2I 108.8(13) . . ?
C10I C9I H9IA 125.6 . . ?
N2I C9I H9IA 125.6 . . ?
C9I C10I N1I 108.1(13) . . ?
C9I C10I H10I 126.0 . . ?
N1I C10I H10I 126.0 . . ?
N3I C11I C8I 115.8(12) . . ?
N3I C11I H11I 122.1 . . ?
C8I C11I H11I 122.1 . . ?
N3I C12I C23I 113.3(12) . . ?
N3I C12I C14I 111.5(11) . . ?
C23I C12I C14I 110.0(12) . . ?
N3I C12I H12G 107.2 . . ?
C23I C12I H12G 107.2 . . ?
C14I C12I H12G 107.2 . . ?
C14I C13I C18I 119.6(14) . . ?
C14I C13I H13G 120.2 . . ?
C18I C13I H13G 120.2 . . ?
C13I C14I C15I 120.8(14) . . ?
C13I C14I C12I 120.6(13) . . ?
C15I C14I C12I 118.2(13) . . ?
C16I C15I C14I 120.2(14) . . ?
C16I C15I H15G 119.9 . . ?
C14I C15I H15G 119.9 . . ?
C17I C16I C15I 118.6(14) . . ?
C17I C16I H16G 120.7 . . ?
C15I C16I H16G 120.7 . . ?
C16I C17I C18I 124.4(15) . . ?
C16I C17I C22I 115.9(14) . . ?
C18I C17I C22I 119.7(14) . . ?
C19I C18I C17I 120.3(13) . . ?
C19I C18I C13I 123.5(13) . . ?
C17I C18I C13I 116.1(13) . . ?
C20I C19I C18I 120.2(14) . . ?
C20I C19I H19G 119.9 . . ?
C18I C19I H19G 119.9 . . ?
C21I C20I C19I 121.7(15) . . ?
C21I C20I H20G 119.2 . . ?
C19I C20I H20G 119.2 . . ?
C20I C21I C22I 124.2(15) . . ?
C20I C21I H21G 117.9 . . ?
C22I C21I H21G 117.9 . . ?
C21I C22I C17I 113.7(14) . . ?
C21I C22I H22G 123.1 . . ?
C17I C22I H22G 123.1 . . ?
C12I C23I H23S 109.5 . . ?
C12I C23I H23T 109.5 . . ?
H23S C23I H23T 109.5 . . ?
C12I C23I H23U 109.5 . . ?
H23S C23I H23U 109.5 . . ?
H23T C23I H23U 109.5 . . ?
C1I C1J C2J 114.9(17) . . ?
C1I C1J H1JA 122.6 . . ?
C2J C1J H1JA 122.6 . . ?
C3J C2J C1J 125.3(16) . . ?
C3J C2J O1J 115.1(15) . . ?
C1J C2J O1J 119.2(16) . . ?
C4J C3J C2J 125.2(15) . . ?
C4J C3J C3I 118.0(14) . . ?
C2J C3J C3I 116.7(14) . . ?
C3J C4J C5J 127.0(17) . . ?
C3J C4J H4JA 116.5 . . ?
C5J C4J H4JA 116.5 . . ?
C4J C5J C5I 116.0(17) . . ?
C4J C5J H5JA 122.0 . . ?
C5I C5J H5JA 122.0 . . ?
O1J C6J C7J 108.1(14) . . ?
O1J C6J H6JA 110.1 . . ?
C7J C6J H6JA 110.1 . . ?
O1J C6J H6JB 110.1 . . ?
C7J C6J H6JB 110.1 . . ?
H6JA C6J H6JB 108.4 . . ?
N2J C7J C6J 113.0(14) . . ?
N2J C7J H7JA 109.0 . . ?
C6J C7J H7JA 109.0 . . ?
N2J C7J H7JB 109.0 . . ?
C6J C7J H7JB 109.0 . . ?
H7JA C7J H7JB 107.8 . . ?
N1J C8J N2J 107.9(14) . . ?
N1J C8J C11J 119.9(14) . . ?
N2J C8J C11J 132.3(14) . . ?
N2J C9J C10J 114.6(17) . . ?
N2J C9J H9JA 122.7 . . ?
C10J C9J H9JA 122.7 . . ?
C9J C10J N1J 103.6(16) . . ?
C9J C10J H10J 128.2 . . ?
N1J C10J H10J 128.2 . . ?
N3J C11J C8J 111.3(14) . . ?
N3J C11J H11J 124.4 . . ?
C8J C11J H11J 124.4 . . ?
C1L C1K C2K 118.4(16) . . ?
C1L C1K H1KA 120.8 . . ?
C2K C1K H1KA 120.8 . . ?
C3K C2K O1K 123.2(18) . . ?
C3K C2K C1K 120.4(14) . . ?
O1K C2K C1K 115.5(16) . . ?
C2K C3K C3L 119.6(15) . . ?
C2K C3K C4K 125.1(18) . . ?
C3L C3K C4K 115.3(16) . . ?
C5K C4K C3K 128(3) . . ?
C5K C4K H4KA 116.2 . . ?
C3K C4K H4KA 116.2 . . ?
C4K C5K C5L 117(3) . . ?
C4K C5K H5KA 121.3 . . ?
C5L C5K H5KA 121.3 . . ?
O1K C6K C7K 106.8(14) . . ?
O1K C6K H6KA 110.4 . . ?
C7K C6K H6KA 110.4 . . ?
O1K C6K H6KB 110.4 . . ?
C7K C6K H6KB 110.4 . . ?
H6KA C6K H6KB 108.6 . . ?
N2K C7K C6K 108.5(17) . . ?
N2K C7K H7KA 110.0 . . ?
C6K C7K H7KA 110.0 . . ?
N2K C7K H7KB 110.0 . . ?
C6K C7K H7KB 110.0 . . ?
H7KA C7K H7KB 108.4 . . ?
N1K C8K N2K 108.0(17) . . ?
N1K C8K C11K 112.8(19) . . ?
N2K C8K C11K 139.2(18) . . ?
N2K C9K C10K 98.2(18) . . ?
N2K C9K H9KA 130.9 . . ?
C10K C9K H9KA 130.9 . . ?
N1K C10K C9K 111.9(17) . . ?
N1K C10K H10K 124.0 . . ?
C9K C10K H10K 124.0 . . ?
N3K C11K C8K 119.8(17) . . ?
N3K C11K H11K 120.1 . . ?
C8K C11K H11K 120.1 . . ?
C23K C12K N3K 112.2(17) . . ?
C23K C12K C14K 106.9(14) . . ?
N3K C12K C14K 112.8(12) . . ?
C23K C12K H12H 108.2 . . ?
N3K C12K H12H 108.2 . . ?
C14K C12K H12H 108.2 . . ?
C14K C13K C18K 128.5(19) . . ?
C14K C13K H13H 115.8 . . ?
C18K C13K H13H 115.8 . . ?
C13K C14K C15K 120.2(17) . . ?
C13K C14K C12K 124.2(17) . . ?
C15K C14K C12K 115.6(16) . . ?
C16K C15K C14K 114.5(18) . . ?
C16K C15K H15H 122.8 . . ?
C14K C15K H15H 122.8 . . ?
C15K C16K C17K 123(2) . . ?
C15K C16K H16H 118.4 . . ?
C17K C16K H16H 118.4 . . ?
C18K C17K C16K 121.1(17) . . ?
C18K C17K C22K 117.6(17) . . ?
C16K C17K C22K 121.2(18) . . ?
C19K C18K C13K 126.6(18) . . ?
C19K C18K C17K 120.8(16) . . ?
C13K C18K C17K 112.1(17) . . ?
C20K C19K C18K 121.8(19) . . ?
C20K C19K H19H 119.1 . . ?
C18K C19K H19H 119.1 . . ?
C19K C20K C21K 119(2) . . ?
C19K C20K H20H 120.4 . . ?
C21K C20K H20H 120.4 . . ?
C20K C21K C22K 120.9(19) . . ?
C20K C21K H21H 119.6 . . ?
C22K C21K H21H 119.6 . . ?
C21K C22K C17K 118.4(18) . . ?
C21K C22K H22H 120.8 . . ?
C17K C22K H22H 120.8 . . ?
C12K C23K H23V 109.5 . . ?
C12K C23K H23W 109.5 . . ?
H23V C23K H23W 109.5 . . ?
C12K C23K H23X 109.5 . . ?
H23V C23K H23X 109.5 . . ?
H23W C23K H23X 109.5 . . ?
C1K C1L C2L 121.3(17) . . ?
C1K C1L H1LA 119.4 . . ?
C2L C1L H1LA 119.4 . . ?
O1L C2L C1L 123.4(15) . . ?
O1L C2L C3L 116.8(13) . . ?
C1L C2L C3L 118.7(14) . . ?
C3K C3L C2L 120.3(13) . . ?
C3K C3L C4L 120.4(15) . . ?
C2L C3L C4L 118.3(14) . . ?
C5L C4L C3L 117(2) . . ?
C5L C4L H4LA 121.3 . . ?
C3L C4L H4LA 121.3 . . ?
C4L C5L C5K 121(2) . . ?
C4L C5L H5LA 119.3 . . ?
C5K C5L H5LA 119.3 . . ?
O1L C6L C7L 114.1(13) . . ?
O1L C6L H6LA 108.7 . . ?
C7L C6L H6LA 108.7 . . ?
O1L C6L H6LB 108.7 . . ?
C7L C6L H6LB 108.7 . . ?
H6LA C6L H6LB 107.6 . . ?
C6L C7L N2L 111.2(12) . . ?
C6L C7L H7LA 109.4 . . ?
N2L C7L H7LA 109.4 . . ?
C6L C7L H7LB 109.4 . . ?
N2L C7L H7LB 109.4 . . ?
H7LA C7L H7LB 108.0 . . ?
N2L C8L N1L 109.8(13) . . ?
N2L C8L C11L 131.8(13) . . ?
N1L C8L C11L 118.4(12) . . ?
C10L C9L N2L 105.5(15) . . ?
C10L C9L H9LA 127.3 . . ?
N2L C9L H9LA 127.3 . . ?
C9L C10L N1L 109.9(15) . . ?
C9L C10L H10L 125.1 . . ?
N1L C10L H10L 125.1 . . ?
N3L C11L C8L 112.7(11) . . ?
N3L C11L H11L 123.6 . . ?
C8L C11L H11L 123.6 . . ?
C14L C12L C23L 115.3(12) . . ?
C14L C12L N3L 110.0(12) . . ?
C23L C12L N3L 110.6(13) . . ?
C14L C12L H12I 106.9 . . ?
C23L C12L H12I 106.9 . . ?
N3L C12L H12I 106.9 . . ?
C14L C13L C18L 117.6(15) . . ?
C14L C13L H13I 121.2 . . ?
C18L C13L H13I 121.2 . . ?
C15L C14L C13L 121.8(14) . . ?
C15L C14L C12L 120.6(15) . . ?
C13L C14L C12L 116.6(14) . . ?
C16L C15L C14L 117.8(17) . . ?
C16L C15L H15I 121.1 . . ?
C14L C15L H15I 121.1 . . ?
C17L C16L C15L 124.3(17) . . ?
C17L C16L H16I 117.9 . . ?
C15L C16L H16I 117.9 . . ?
C16L C17L C22L 128.5(15) . . ?
C16L C17L C18L 120.3(13) . . ?
C22L C17L C18L 111.1(14) . . ?
C17L C18L C19L 121.8(13) . . ?
C17L C18L C13L 117.8(14) . . ?
C19L C18L C13L 120.3(16) . . ?
C20L C19L C18L 116.4(16) . . ?
C20L C19L H19I 121.8 . . ?
C18L C19L H19I 121.8 . . ?
C21L C20L C19L 120.8(18) . . ?
C21L C20L H20I 119.6 . . ?
C19L C20L H20I 119.6 . . ?
C22L C21L C20L 122.5(19) . . ?
C22L C21L H21I 118.8 . . ?
C20L C21L H21I 118.8 . . ?
C21L C22L C17L 127.1(19) . . ?
C21L C22L H22I 116.5 . . ?
C17L C22L H22I 116.5 . . ?
C12L C23L H23Y 109.5 . . ?
C12L C23L H23Z 109.5 . . ?
H23Y C23L H23Z 109.5 . . ?
C12L C23L H24A 109.5 . . ?
H23Y C23L H24A 109.5 . . ?
H23Z C23L H24A 109.5 . . ?
N1C Fe1 N1E 90.9(4) . . ?
N1C Fe1 N1A 91.8(5) . . ?
N1E Fe1 N1A 90.9(4) . . ?
N1C Fe1 N3C 81.2(5) . . ?
N1E Fe1 N3C 94.0(4) . . ?
N1A Fe1 N3C 171.5(4) . . ?
N1C Fe1 N3A 93.2(4) . . ?
N1E Fe1 N3A 170.6(5) . . ?
N1A Fe1 N3A 80.5(5) . . ?
N3C Fe1 N3A 95.0(4) . . ?
N1C Fe1 N3E 170.0(5) . . ?
N1E Fe1 N3E 80.0(4) . . ?
N1A Fe1 N3E 92.5(4) . . ?
N3C Fe1 N3E 95.2(4) . . ?
N3A Fe1 N3E 96.3(4) . . ?
N1G Fe2 N1I 91.4(4) . . ?
N1G Fe2 N1B 93.7(5) . . ?
N1I Fe2 N1B 92.4(5) . . ?
N1G Fe2 N3I 90.0(5) . . ?
N1I Fe2 N3I 79.9(5) . . ?
N1B Fe2 N3I 171.6(5) . . ?
N1G Fe2 N3B 172.8(5) . . ?
N1I Fe2 N3B 90.6(4) . . ?
N1B Fe2 N3B 79.3(5) . . ?
N3I Fe2 N3B 97.2(4) . . ?
N1G Fe2 N3G 79.0(5) . . ?
N1I Fe2 N3G 169.3(5) . . ?
N1B Fe2 N3G 92.8(4) . . ?
N3I Fe2 N3G 95.3(4) . . ?
N3B Fe2 N3G 99.5(5) . . ?
N1D Fe3 N1H 90.1(5) . . ?
N1D Fe3 N3D 80.2(5) . . ?
N1H Fe3 N3D 91.2(5) . . ?
N1D Fe3 N1K 91.4(5) . . ?
N1H Fe3 N1K 92.2(6) . . ?
N3D Fe3 N1K 171.0(5) . . ?
N1D Fe3 N3H 173.2(5) . . ?
N1H Fe3 N3H 83.5(5) . . ?
N3D Fe3 N3H 97.4(5) . . ?
N1K Fe3 N3H 91.3(5) . . ?
N1D Fe3 N3K 92.7(5) . . ?
N1H Fe3 N3K 168.9(6) . . ?
N3D Fe3 N3K 99.9(6) . . ?
N1K Fe3 N3K 77.0(7) . . ?
N3H Fe3 N3K 94.1(5) . . ?
N1F Fe4 N1L 90.4(4) . . ?
N1F Fe4 N1J 91.8(4) . . ?
N1L Fe4 N1J 94.6(5) . . ?
N1F Fe4 N3F 82.1(5) . . ?
N1L Fe4 N3F 90.6(5) . . ?
N1J Fe4 N3F 171.9(5) . . ?
N1F Fe4 N3J 91.2(4) . . ?
N1L Fe4 N3J 174.2(4) . . ?
N1J Fe4 N3J 79.7(5) . . ?
N3F Fe4 N3J 95.1(5) . . ?
N1F Fe4 N3L 170.8(5) . . ?
N1L Fe4 N3L 80.9(5) . . ?
N1J Fe4 N3L 91.6(4) . . ?
N3F Fe4 N3L 95.2(5) . . ?
N3J Fe4 N3L 97.8(5) . . ?
C8A N1A C10A 111.0(12) . . ?
C8A N1A Fe1 111.5(9) . . ?
C10A N1A Fe1 137.2(9) . . ?
C8A N2A C9A 101.6(13) . . ?
C8A N2A C7A 127.1(14) . . ?
C9A N2A C7A 130.8(15) . . ?
C11A N3A C12A 118.9(12) . . ?
C11A N3A Fe1 115.2(10) . . ?
C12A N3A Fe1 125.4(9) . . ?
C8B N1B C10B 110.1(14) . . ?
C8B N1B Fe2 112.3(10) . . ?
C10B N1B Fe2 137.2(12) . . ?
C9B N2B C8B 104.7(15) . . ?
C9B N2B C7B 126.7(15) . . ?
C8B N2B C7B 127.9(14) . . ?
C11B N3B C12Y 116(2) . . ?
C11B N3B C12B 116.7(14) . . ?
C11B N3B Fe2 113.8(10) . . ?
C12Y N3B Fe2 130(2) . . ?
C12B N3B Fe2 129.3(11) . . ?
C8C N1C C10C 108.5(12) . . ?
C8C N1C Fe1 115.4(9) . . ?
C10C N1C Fe1 135.9(11) . . ?
C9C N2C C8C 104.2(13) . . ?
C9C N2C C7C 128.1(12) . . ?
C8C N2C C7C 127.7(13) . . ?
C11C N3C C12C 118.3(11) . . ?
C11C N3C Fe1 112.5(9) . . ?
C12C N3C Fe1 129.1(9) . . ?
C8D N1D C10D 104.2(13) . . ?
C8D N1D Fe3 115.9(11) . . ?
C10D N1D Fe3 139.8(12) . . ?
C9D N2D C8D 104.7(14) . . ?
C9D N2D C7D 128.4(13) . . ?
C8D N2D C7D 126.4(14) . . ?
C11D N3D C12W 114(3) . . ?
C11D N3D C12D 116.8(14) . . ?
C11D N3D Fe3 115.2(10) . . ?
C12W N3D Fe3 130(3) . . ?
C12D N3D Fe3 127.9(11) . . ?
C8E N1E C10E 104.2(10) . . ?
C8E N1E Fe1 113.7(8) . . ?
C10E N1E Fe1 141.8(9) . . ?
C8E N2E C9E 105.3(11) . . ?
C8E N2E C7E 125.8(11) . . ?
C9E N2E C7E 128.6(12) . . ?
C11E N3E C12E 119.5(12) . . ?
C11E N3E Fe1 114.4(9) . . ?
C12E N3E Fe1 125.8(9) . . ?
C8F N1F C10F 103.2(12) . . ?
C8F N1F Fe4 114.6(10) . . ?
C10F N1F Fe4 142.2(9) . . ?
C8F N2F C9F 103.5(11) . . ?
C8F N2F C7F 130.1(13) . . ?
C9F N2F C7F 125.9(12) . . ?
C11F N3F C12F 122.5(12) . . ?
C11F N3F Fe4 110.6(9) . . ?
C12F N3F Fe4 126.8(9) . . ?
C8G N1G C10G 107.5(12) . . ?
C8G N1G Fe2 114.2(10) . . ?
C10G N1G Fe2 138.3(10) . . ?
C8G N2G C9G 107.8(13) . . ?
C8G N2G C7G 128.7(13) . . ?
C9G N2G C7G 123.6(14) . . ?
C11G N3G C12G 122.6(12) . . ?
C11G N3G Fe2 114.3(10) . . ?
C12G N3G Fe2 122.9(10) . . ?
C8H N1H C10H 107.5(13) . . ?
C8H N1H Fe3 112.4(10) . . ?
C10H N1H Fe3 139.8(11) . . ?
C8H N2H C9H 106.5(14) . . ?
C8H N2H C7H 126.8(13) . . ?
C9H N2H C7H 126.3(15) . . ?
C11H N3H C12H 118.8(12) . . ?
C11H N3H Fe3 110.0(8) . . ?
C12H N3H Fe3 131.2(10) . . ?
C8I N1I C10I 104.2(11) . . ?
C8I N1I Fe2 116.8(9) . . ?
C10I N1I Fe2 138.8(10) . . ?
C8I N2I C9I 104.6(12) . . ?
C8I N2I C7I 127.2(13) . . ?
C9I N2I C7I 127.3(13) . . ?
C11I N3I C12I 120.5(11) . . ?
C11I N3I Fe2 113.2(9) . . ?
C12I N3I Fe2 126.2(9) . . ?
C8J N1J C10J 106.5(13) . . ?
C8J N1J Fe4 112.2(10) . . ?
C10J N1J Fe4 141.3(12) . . ?
C9J N2J C8J 107.3(15) . . ?
C9J N2J C7J 127.6(16) . . ?
C8J N2J C7J 124.8(15) . . ?
C11J N3J C12J 111.4(15) . . ?
C11J N3J C12Q 119.2(18) . . ?
C11J N3J Fe4 117.0(10) . . ?
C12J N3J Fe4 129.0(11) . . ?
C12Q N3J Fe4 123.7(15) . . ?
C8K N1K C10K 105.7(17) . . ?
C8K N1K Fe3 116.5(13) . . ?
C10K N1K Fe3 137.7(15) . . ?
C9K N2K C8K 115.9(18) . . ?
C9K N2K C7K 124.3(17) . . ?
C8K N2K C7K 119.8(17) . . ?
C11K N3K C12K 123.5(16) . . ?
C11K N3K Fe3 113.2(12) . . ?
C12K N3K Fe3 122.2(13) . . ?
C8L N1L C10L 106.2(12) . . ?
C8L N1L Fe4 111.3(9) . . ?
C10L N1L Fe4 142.5(10) . . ?
C8L N2L C9L 108.6(12) . . ?
C8L N2L C7L 127.7(12) . . ?
C9L N2L C7L 123.7(13) . . ?
C11L N3L C12L 119.3(12) . . ?
C11L N3L Fe4 116.6(10) . . ?
C12L N3L Fe4 123.9(10) . . ?
C2A O1A C6A 115.9(13) . . ?
C6B O1B C2B 120.7(13) . . ?
C2C O1C C6C 112.4(12) . . ?
C2D O1D C6D 118.9(11) . . ?
C6E O1E C2E 118.7(11) . . ?
C2F O1F C6F 112.0(13) . . ?
C6G O1G C2G 110.8(13) . . ?
C2H O1H C6H 117.0(13) . . ?
C6I O1I C2I 111.8(10) . . ?
C6J O1J C2J 117.2(13) . . ?
C2K O1K C6K 114.2(13) . . ?
C2L O1L C6L 123.3(13) . . ?
O3A S1A O2A 117.1(7) . . ?
O3A S1A O4A 111.4(8) . . ?
O2A S1A O4A 114.2(7) . . ?
O3A S1A C24A 105.6(8) . . ?
O2A S1A C24A 104.6(8) . . ?
O4A S1A C24A 102.1(8) . . ?
F3A C24A F1A 107.2(15) . . ?
F3A C24A F2A 106.4(15) . . ?
F1A C24A F2A 106.7(15) . . ?
F3A C24A S1A 112.8(13) . . ?
F1A C24A S1A 112.6(12) . . ?
F2A C24A S1A 110.7(13) . . ?
O3C S1C O4C 116.5(7) . . ?
O3C S1C O2C 117.0(7) . . ?
O4C S1C O2C 112.1(7) . . ?
O3C S1C C24C 102.8(7) . . ?
O4C S1C C24C 103.3(7) . . ?
O2C S1C C24C 102.6(6) . . ?
F3C C24C F1C 104.9(13) . . ?
F3C C24C F2C 105.3(13) . . ?
F1C C24C F2C 106.6(12) . . ?
F3C C24C S1C 116.0(10) . . ?
F1C C24C S1C 112.3(11) . . ?
F2C C24C S1C 111.1(10) . . ?
O3D S1D O4D 114.6(7) . . ?
O3D S1D O2D 113.8(7) . . ?
O4D S1D O2D 113.9(7) . . ?
O3D S1D C24D 104.8(8) . . ?
O4D S1D C24D 104.6(8) . . ?
O2D S1D C24D 103.5(7) . . ?
F3D C24D F1D 107.4(14) . . ?
F3D C24D F2D 106.9(14) . . ?
F1D C24D F2D 107.2(15) . . ?
F3D C24D S1D 112.5(12) . . ?
F1D C24D S1D 110.4(12) . . ?
F2D C24D S1D 112.2(12) . . ?
O4E S1E O2E 114.1(7) . . ?
O4E S1E O3E 112.4(7) . . ?
O2E S1E O3E 114.7(6) . . ?
O4E S1E C24E 106.5(7) . . ?
O2E S1E C24E 103.2(7) . . ?
O3E S1E C24E 104.7(8) . . ?
F2E C24E F1E 104.8(14) . . ?
F2E C24E F3E 105.9(14) . . ?
F1E C24E F3E 103.5(14) . . ?
F2E C24E S1E 115.4(12) . . ?
F1E C24E S1E 114.3(13) . . ?
F3E C24E S1E 111.8(12) . . ?
O2F S1F O3F 114.8(7) . . ?
O2F S1F O4F 114.8(8) . . ?
O3F S1F O4F 114.1(9) . . ?
O2F S1F C24F 105.3(7) . . ?
O3F S1F C24F 104.0(7) . . ?
O4F S1F C24F 101.8(7) . . ?
F3F C24F F2F 106.6(12) . . ?
F3F C24F F1F 108.9(10) . . ?
F2F C24F F1F 107.9(11) . . ?
F3F C24F S1F 111.2(9) . . ?
F2F C24F S1F 111.6(9) . . ?
F1F C24F S1F 110.5(10) . . ?
O2B S1B O3B 117.4(11) . . ?
O2B S1B O4B 114.4(11) . . ?
O3B S1B O4B 110.4(11) . . ?
O2B S1B C24B 106.2(9) . . ?
O3B S1B C24B 104.0(9) . . ?
O4B S1B C24B 102.5(9) . . ?
F1B C24B F3B 107.0(15) . . ?
F1B C24B F2B 103.8(15) . . ?
F3B C24B F2B 106.2(14) . . ?
F1B C24B S1B 113.3(14) . . ?
F3B C24B S1B 113.2(12) . . ?
F2B C24B S1B 112.7(12) . . ?
O2Y S1Y O4Y 116.1(15) . . ?
O2Y S1Y O3Y 114.5(15) . . ?
O4Y S1Y O3Y 113.4(15) . . ?
O2Y S1Y C24Y 105.3(13) . . ?
O4Y S1Y C24Y 103.0(13) . . ?
O3Y S1Y C24Y 102.3(12) . . ?
F3Y C24Y F2Y 107.5(17) . . ?
F3Y C24Y F1Y 105.6(17) . . ?
F2Y C24Y F1Y 106.7(17) . . ?
F3Y C24Y S1Y 112.3(14) . . ?
F2Y C24Y S1Y 112.1(15) . . ?
F1Y C24Y S1Y 112.2(16) . . ?
O2H S1H O3H 115.7(11) . . ?
O2H S1H O4H 115.1(11) . . ?
O3H S1H O4H 113.4(12) . . ?
O2H S1H C24H 102.6(10) . . ?
O3H S1H C24H 104.2(10) . . ?
O4H S1H C24H 103.7(10) . . ?
F2H C24H F1H 105.0(15) . . ?
F2H C24H F3H 104.4(16) . . ?
F1H C24H F3H 106.5(16) . . ?
F2H C24H S1H 114.7(14) . . ?
F1H C24H S1H 113.6(14) . . ?
F3H C24H S1H 111.7(13) . . ?
O2S S1S O3S 116.2(14) . . ?
O2S S1S O4S 114.0(14) . . ?
O3S S1S O4S 114.1(14) . . ?
O2S S1S C24S 104.1(11) . . ?
O3S S1S C24S 103.1(12) . . ?
O4S S1S C24S 103.2(11) . . ?
F2S C24S F1S 107.2(17) . . ?
F2S C24S F3S 105.2(17) . . ?
F1S C24S F3S 105.9(17) . . ?
F2S C24S S1S 113.5(15) . . ?
F1S C24S S1S 112.3(14) . . ?
F3S C24S S1S 112.1(15) . . ?
N3J C12J C14J 114.3(13) . . ?
N3J C12J C23J 112.6(15) . . ?
C14J C12J C23J 108.7(14) . . ?
N3J C12J H12J 106.9 . . ?
C14J C12J H12J 106.9 . . ?
C23J C12J H12J 106.9 . . ?
C14J C13J C18J 126.9(18) . . ?
C14J C13J H13J 116.5 . . ?
C18J C13J H13J 116.5 . . ?
C13J C14J C15J 113.9(15) . . ?
C13J C14J C12J 123.8(16) . . ?
C15J C14J C12J 122.1(14) . . ?
C16J C15J C14J 121.9(17) . . ?
C16J C15J H15J 119.1 . . ?
C14J C15J H15J 119.1 . . ?
C15J C16J C17J 121.4(18) . . ?
C15J C16J H16J 119.3 . . ?
C17J C16J H16J 119.3 . . ?
C22J C17J C16J 122.4(18) . . ?
C22J C17J C18J 118.4(16) . . ?
C16J C17J C18J 119.2(16) . . ?
C21J C22J C17J 121(2) . . ?
C21J C22J H22J 119.4 . . ?
C17J C22J H22J 119.4 . . ?
C22J C21J C20J 120(2) . . ?
C22J C21J H21J 119.8 . . ?
C20J C21J H21J 119.8 . . ?
C19J C20J C21J 117.7(19) . . ?
C19J C20J H20J 121.1 . . ?
C21J C20J H20J 121.1 . . ?
C20J C19J C18J 121.7(19) . . ?
C20J C19J H19J 119.2 . . ?
C18J C19J H19J 119.2 . . ?
C13J C18J C19J 124.1(16) . . ?
C13J C18J C17J 116.0(16) . . ?
C19J C18J C17J 119.9(16) . . ?
C12J C23J H24B 109.5 . . ?
C12J C23J H24C 109.5 . . ?
H24B C23J H24C 109.5 . . ?
C12J C23J H24D 109.5 . . ?
H24B C23J H24D 109.5 . . ?
H24C C23J H24D 109.5 . . ?
N3J C12Q C14Q 110.7(14) . . ?
N3J C12Q C23Q 115.9(19) . . ?
C14Q C12Q C23Q 111.5(17) . . ?
N3J C12Q H12K 106.0 . . ?
C14Q C12Q H12K 106.0 . . ?
C23Q C12Q H12K 106.0 . . ?
C14Q C13Q C18Q 122(2) . . ?
C14Q C13Q H13K 118.9 . . ?
C18Q C13Q H13K 118.9 . . ?
C13Q C14Q C15Q 116.2(19) . . ?
C13Q C14Q C12Q 125.4(17) . . ?
C15Q C14Q C12Q 118.4(17) . . ?
C16Q C15Q C14Q 122(2) . . ?
C16Q C15Q H15K 119.1 . . ?
C14Q C15Q H15K 119.1 . . ?
C15Q C16Q C17Q 122(2) . . ?
C15Q C16Q H16K 119.2 . . ?
C17Q C16Q H16K 119.2 . . ?
C16Q C17Q C22Q 123(2) . . ?
C16Q C17Q C18Q 117(2) . . ?
C22Q C17Q C18Q 119(2) . . ?
C13Q C18Q C19Q 121(2) . . ?
C13Q C18Q C17Q 121(2) . . ?
C19Q C18Q C17Q 118.3(19) . . ?
C20Q C19Q C18Q 123(2) . . ?
C20Q C19Q H19K 118.7 . . ?
C18Q C19Q H19K 118.7 . . ?
C19Q C20Q C21Q 119(2) . . ?
C19Q C20Q H20K 120.7 . . ?
C21Q C20Q H20K 120.7 . . ?
C22Q C21Q C20Q 118(2) . . ?
C22Q C21Q H21K 121.1 . . ?
C20Q C21Q H21K 121.1 . . ?
C21Q C22Q C17Q 122(2) . . ?
C21Q C22Q H22K 118.9 . . ?
C17Q C22Q H22K 118.9 . . ?
C12Q C23Q H24E 109.5 . . ?
C12Q C23Q H24F 109.5 . . ?
H24E C23Q H24F 109.5 . . ?
C12Q C23Q H24G 109.5 . . ?
H24E C23Q H24G 109.5 . . ?
H24F C23Q H24G 109.5 . . ?
C23D C12D N3D 116.6(12) . . ?
C23D C12D C14D 111.8(11) . . ?
N3D C12D C14D 112.0(10) . . ?
C23D C12D H12L 105.1 . . ?
N3D C12D H12L 105.1 . . ?
C14D C12D H12L 105.1 . . ?
C14D C13D C18D 123.3(16) . . ?
C14D C13D H13L 118.3 . . ?
C18D C13D H13L 118.3 . . ?
C13D C14D C15D 116.9(13) . . ?
C13D C14D C12D 126.3(13) . . ?
C15D C14D C12D 116.8(12) . . ?
C16D C15D C14D 118.6(16) . . ?
C16D C15D H15L 120.7 . . ?
C14D C15D H15L 120.7 . . ?
C15D C16D C17D 123.6(17) . . ?
C15D C16D H16L 118.2 . . ?
C17D C16D H16L 118.2 . . ?
C16D C17D C18D 119.4(15) . . ?
C16D C17D C22D 119.4(17) . . ?
C18D C17D C22D 121.3(16) . . ?
C17D C18D C13D 118.0(15) . . ?
C17D C18D C19D 119.8(15) . . ?
C13D C18D C19D 122.1(16) . . ?
C20D C19D C18D 119.8(17) . . ?
C20D C19D H19L 120.1 . . ?
C18D C19D H19L 120.1 . . ?
C19D C20D C21D 117.4(18) . . ?
C19D C20D H20L 121.3 . . ?
C21D C20D H20L 121.3 . . ?
C22D C21D C20D 121.5(19) . . ?
C22D C21D H21L 119.3 . . ?
C20D C21D H21L 119.3 . . ?
C21D C22D C17D 118.3(19) . . ?
C21D C22D H22L 120.8 . . ?
C17D C22D H22L 120.8 . . ?
C12D C23D H24H 109.5 . . ?
C12D C23D H24I 109.5 . . ?
H24H C23D H24I 109.5 . . ?
C12D C23D H24J 109.5 . . ?
H24H C23D H24J 109.5 . . ?
H24I C23D H24J 109.5 . . ?
N3D C12W C14W 111.2(19) . . ?
N3D C12W C23W 115(3) . . ?
C14W C12W C23W 111(2) . . ?
N3D C12W H12M 106.3 . . ?
C14W C12W H12M 106.3 . . ?
C23W C12W H12M 106.3 . . ?
C14W C13W C18W 122(3) . . ?
C14W C13W H13M 118.8 . . ?
C18W C13W H13M 118.8 . . ?
C13W C14W C15W 118(2) . . ?
C13W C14W C12W 125(2) . . ?
C15W C14W C12W 117.4(19) . . ?
C16W C15W C14W 119(3) . . ?
C16W C15W H15M 120.4 . . ?
C14W C15W H15M 120.4 . . ?
C15W C16W C17W 122(3) . . ?
C15W C16W H16M 118.9 . . ?
C17W C16W H16M 118.9 . . ?
C16W C17W C22W 122(3) . . ?
C16W C17W C18W 118(2) . . ?
C22W C17W C18W 119(2) . . ?
C13W C18W C19W 121(3) . . ?
C13W C18W C17W 120(2) . . ?
C19W C18W C17W 119(2) . . ?
C20W C19W C18W 122(3) . . ?
C20W C19W H19M 119.0 . . ?
C18W C19W H19M 119.0 . . ?
C19W C20W C21W 119(3) . . ?
C19W C20W H20M 120.4 . . ?
C21W C20W H20M 120.4 . . ?
C22W C21W C20W 118(3) . . ?
C22W C21W H21M 121.0 . . ?
C20W C21W H21M 121.0 . . ?
C21W C22W C17W 122(3) . . ?
C21W C22W H22M 118.9 . . ?
C17W C22W H22M 118.9 . . ?
C12W C23W H24K 109.5 . . ?
C12W C23W H24L 109.5 . . ?
H24K C23W H24L 109.5 . . ?
C12W C23W H24M 109.5 . . ?
H24K C23W H24M 109.5 . . ?
H24L C23W H24M 109.5 . . ?
C23B C12B N3B 121.1(14) . . ?
C23B C12B C14B 115.9(13) . . ?
N3B C12B C14B 105.5(10) . . ?
C23B C12B H12N 104.2 . . ?
N3B C12B H12N 104.2 . . ?
C14B C12B H12N 104.2 . . ?
C14B C13B C18B 120.5(16) . . ?
C14B C13B H13N 119.8 . . ?
C18B C13B H13N 119.8 . . ?
C13B C14B C15B 120.9(14) . . ?
C13B C14B C12B 122.8(14) . . ?
C15B C14B C12B 116.3(14) . . ?
C16B C15B C14B 117.3(16) . . ?
C16B C15B H15N 121.3 . . ?
C14B C15B H15N 121.3 . . ?
C15B C16B C17B 121.3(17) . . ?
C15B C16B H16N 119.4 . . ?
C17B C16B H16N 119.4 . . ?
C16B C17B C18B 119.3(15) . . ?
C16B C17B C22B 117.2(17) . . ?
C18B C17B C22B 122.9(15) . . ?
C17B C18B C19B 119.4(15) . . ?
C17B C18B C13B 119.0(15) . . ?
C19B C18B C13B 121.5(17) . . ?
C20B C19B C18B 119.2(18) . . ?
C20B C19B H19N 120.4 . . ?
C18B C19B H19N 120.4 . . ?
C19B C20B C21B 119.8(18) . . ?
C19B C20B H20N 120.1 . . ?
C21B C20B H20N 120.1 . . ?
C22B C21B C20B 120.5(18) . . ?
C22B C21B H21N 119.8 . . ?
C20B C21B H21N 119.8 . . ?
C21B C22B C17B 118.1(18) . . ?
C21B C22B H22N 121.0 . . ?
C17B C22B H22N 121.0 . . ?
C12B C23B H24N 109.5 . . ?
C12B C23B H24O 109.5 . . ?
H24N C23B H24O 109.5 . . ?
C12B C23B H24P 109.5 . . ?
H24N C23B H24P 109.5 . . ?
H24O C23B H24P 109.5 . . ?
C23Y C12Y N3B 116(2) . . ?
C23Y C12Y C14Y 112(2) . . ?
N3B C12Y C14Y 109.9(16) . . ?
C23Y C12Y H12O 106.2 . . ?
N3B C12Y H12O 106.2 . . ?
C14Y C12Y H12O 106.2 . . ?
C14Y C13Y C18Y 123(2) . . ?
C14Y C13Y H13O 118.6 . . ?
C18Y C13Y H13O 118.6 . . ?
C13Y C14Y C15Y 118(2) . . ?
C13Y C14Y C12Y 124.1(19) . . ?
C15Y C14Y C12Y 118.0(19) . . ?
C16Y C15Y C14Y 119(2) . . ?
C16Y C15Y H15O 120.7 . . ?
C14Y C15Y H15O 120.7 . . ?
C15Y C16Y C17Y 123(3) . . ?
C15Y C16Y H16O 118.5 . . ?
C17Y C16Y H16O 118.5 . . ?
C16Y C17Y C18Y 118(2) . . ?
C16Y C17Y C22Y 122(3) . . ?
C18Y C17Y C22Y 120(2) . . ?
C19Y C18Y C17Y 119(2) . . ?
C19Y C18Y C13Y 122(3) . . ?
C17Y C18Y C13Y 119(2) . . ?
C20Y C19Y C18Y 122(3) . . ?
C20Y C19Y H19O 118.9 . . ?
C18Y C19Y H19O 118.9 . . ?
C19Y C20Y C21Y 118(3) . . ?
C19Y C20Y H20O 121.0 . . ?
C21Y C20Y H20O 121.0 . . ?
C22Y C21Y C20Y 118(3) . . ?
C22Y C21Y H21O 120.8 . . ?
C20Y C21Y H21O 120.8 . . ?
C21Y C22Y C17Y 122(3) . . ?
C21Y C22Y H22O 119.2 . . ?
C17Y C22Y H22O 119.2 . . ?
C12Y C23Y H24Q 109.5 . . ?
C12Y C23Y H24R 109.5 . . ?
H24Q C23Y H24R 109.5 . . ?
C12Y C23Y H24S 109.5 . . ?
H24Q C23Y H24S 109.5 . . ?
H24R C23Y H24S 109.5 . . ?

_refine_diff_density_max         0.461
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.115



