#------------------------------------------------------------------------------
#$Date: 2019-06-18 11:13:44 +0300 (Tue, 18 Jun 2019) $
#$Revision: 216057 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/14/1551485.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1551485
loop_
_publ_author_name
'Ben S. Pilgrim'
'Derrick A. Roberts'
'Thorsten G. Lohr'
'Tanya K. Ronson'
'Jonathan R. Nitschke'
_publ_section_title
;
 Signal transduction in a covalent post-assembly modification cascade
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              1276
_journal_page_last               1281
_journal_paper_doi               10.1038/nchem.2839
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety
'C276 H240 Fe4 N36 O24, 8(As F6), 1.5(C2 H3 N)'
_chemical_formula_sum            'C279 H244.5 As8 F48 Fe4 N37.5 O24'
_chemical_formula_weight         6241.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90.231(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   53.942(2)
_cell_length_b                   28.5390(7)
_cell_length_c                   41.2325(15)
_cell_measurement_reflns_used    45360
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.3010
_cell_measurement_theta_min      1.4710
_cell_volume                     63475(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
Diamond GDA
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Pilatus 2M detector on Crystal Logic diffractometer'
_diffrn_measurement_method       'ω  scans'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_radiation_source         'Diamond beamline I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            391397
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        19.150
_diffrn_reflns_theta_max         19.150
_diffrn_reflns_theta_min         1.464
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.5277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       block
_exptl_crystal_F_000             25384
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3379
_refine_ls_number_reflns         28684
_refine_ls_number_restraints     6749
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1627
_refine_ls_R_factor_gt           0.1431
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+750.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3720
_refine_ls_wR_factor_ref         0.3909
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21942
_reflns_number_total             28684
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2839-s4.cif
_cod_data_source_block           dr688_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C279 H244.50 As8 F48 Fe4 N37.50 O24'
_cod_database_code               1551485
_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.
;
_shelx_estimated_absorpt_t_min   0.951
_shelx_estimated_absorpt_t_max   0.970
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.35601(4) 0.30471(6) 0.44891(5) 0.0939(6) Uani 1 1 d . . . . .
Fe2 Fe 0.41325(4) 0.61854(6) 0.45535(4) 0.0851(6) Uani 1 1 d . . . . .
Fe3 Fe 0.33750(4) 0.48369(7) 0.64010(4) 0.0926(6) Uani 1 1 d . . . . .
Fe4 Fe 0.23989(4) 0.55245(6) 0.45364(4) 0.0791(5) Uani 1 1 d . . . . .
O1B O 0.15077(19) 0.7565(3) 0.5428(2) 0.116(3) Uani 1 1 d D U . . .
O2B O 0.1372(2) 0.6247(3) 0.6010(2) 0.131(3) Uani 1 1 d D U . . .
O3B O 0.5624(3) 0.5872(6) 0.3452(5) 0.245(8) Uani 1 1 d D U . . .
O4B O 0.4856(3) 0.5817(7) 0.3005(4) 0.244(7) Uani 1 1 d D U . . .
N1B N 0.14198(16) 0.6852(3) 0.5653(2) 0.105(3) Uani 1 1 d D U . . .
N2B N 0.22455(16) 0.6089(3) 0.4731(2) 0.080(2) Uani 1 1 d D U . . .
N3B N 0.26951(16) 0.5951(3) 0.45328(19) 0.075(2) Uani 1 1 d D U . . .
N4B N 0.37985(16) 0.6158(3) 0.43400(19) 0.081(2) Uani 1 1 d D U . . .
N5B N 0.42388(17) 0.6224(3) 0.4095(2) 0.091(3) Uani 1 1 d D U . . .
N6B N 0.5228(2) 0.5939(4) 0.3260(3) 0.207(6) Uani 1 1 d D U . . .
C1B C 0.1553(2) 0.7266(3) 0.5630(2) 0.106(3) Uani 1 1 d D U . . .
C2B C 0.1759(2) 0.7256(4) 0.5874(2) 0.112(3) Uani 1 1 d D U . . .
H2B H 0.1922 0.7242 0.5760 0.134 Uiso 1 1 calc R U . . .
C3B C 0.1717(2) 0.6797(4) 0.6066(2) 0.118(3) Uani 1 1 d D U . . .
H3B H 0.1861 0.6580 0.6036 0.142 Uiso 1 1 calc R U . . .
C4B C 0.1487(2) 0.6587(3) 0.5921(2) 0.116(4) Uani 1 1 d D U . . .
C5B C 0.1768(3) 0.7636(4) 0.6143(3) 0.129(4) Uani 1 1 d D U . . .
H5B H 0.1843 0.7942 0.6080 0.155 Uiso 1 1 calc R U . . .
C6B C 0.1513(3) 0.7658(5) 0.6288(3) 0.133(4) Uani 1 1 d D U . . .
H6B H 0.1399 0.7909 0.6267 0.160 Uiso 1 1 calc R U . . .
C7B C 0.1477(2) 0.7265(5) 0.6450(3) 0.139(4) Uani 1 1 d D U . . .
H7B H 0.1331 0.7183 0.6566 0.167 Uiso 1 1 calc R U . . .
C8B C 0.1707(3) 0.6970(4) 0.6420(3) 0.134(4) Uani 1 1 d D U . . .
H8B H 0.1731 0.6725 0.6591 0.161 Uiso 1 1 calc R U . . .
C9B C 0.1904(2) 0.7362(5) 0.6411(3) 0.133(4) Uani 1 1 d D U . . .
H9BA H 0.1917 0.7538 0.6617 0.159 Uiso 1 1 calc R U . . .
H9BB H 0.2070 0.7248 0.6343 0.159 Uiso 1 1 calc R U . . .
C10B C 0.1223(2) 0.6727(4) 0.5427(3) 0.112(4) Uani 1 1 d D U . . .
H10A H 0.1209 0.6975 0.5260 0.135 Uiso 1 1 calc R U . . .
H10B H 0.1064 0.6714 0.5546 0.135 Uiso 1 1 calc R U . . .
C11B C 0.1266(2) 0.6258(4) 0.5260(3) 0.109(4) Uani 1 1 d D U . . .
H11A H 0.1240 0.6003 0.5419 0.131 Uiso 1 1 calc R U . . .
H11B H 0.1142 0.6219 0.5085 0.131 Uiso 1 1 calc R U . . .
C12B C 0.15228(18) 0.6211(4) 0.5119(3) 0.101(3) Uani 1 1 d D U . . .
C13B C 0.17123(19) 0.6002(4) 0.5290(3) 0.109(4) Uani 1 1 d D U . . .
H13B H 0.1680 0.5885 0.5502 0.131 Uiso 1 1 calc R U . . .
C14B C 0.1948(2) 0.5956(4) 0.5163(2) 0.107(4) Uani 1 1 d D U . . .
H14B H 0.2075 0.5805 0.5286 0.129 Uiso 1 1 calc R U . . .
C15B C 0.20013(16) 0.6131(3) 0.4857(2) 0.083(3) Uani 1 1 d D U . . .
C16B C 0.18137(19) 0.6344(4) 0.4683(3) 0.108(4) Uani 1 1 d D U . . .
H16B H 0.1846 0.6470 0.4474 0.129 Uiso 1 1 calc R U . . .
C17B C 0.15777(19) 0.6377(5) 0.4813(3) 0.114(4) Uani 1 1 d D U . . .
H17B H 0.1450 0.6518 0.4687 0.136 Uiso 1 1 calc R U . . .
C18B C 0.23854(15) 0.6443(4) 0.4765(2) 0.079(3) Uani 1 1 d D U . . .
H18B H 0.2328 0.6731 0.4852 0.095 Uiso 1 1 calc R U . . .
C19B C 0.26395(15) 0.6376(3) 0.4661(2) 0.079(3) Uani 1 1 d D U . . .
C20B C 0.28190(17) 0.6718(3) 0.4693(2) 0.084(3) Uani 1 1 d D U . . .
H20B H 0.2780 0.7013 0.4786 0.101 Uiso 1 1 calc R U . . .
C21B C 0.30574(17) 0.6624(3) 0.4587(2) 0.085(3) Uani 1 1 d D U . . .
H21B H 0.3184 0.6851 0.4617 0.102 Uiso 1 1 calc R U . . .
C22B C 0.31121(16) 0.6203(3) 0.4439(2) 0.077(3) Uani 1 1 d D U . . .
C23B C 0.29265(17) 0.5870(3) 0.4425(2) 0.076(3) Uani 1 1 d D U . . .
H23B H 0.2964 0.5571 0.4336 0.092 Uiso 1 1 calc R U . . .
C24B C 0.35741(17) 0.6172(3) 0.4473(3) 0.079(3) Uani 1 1 d D U . . .
H24B H 0.3563 0.6229 0.4700 0.095 Uiso 1 1 calc R U . . .
C25B C 0.33596(17) 0.6110(3) 0.4304(2) 0.081(3) Uani 1 1 d D U . . .
C26B C 0.33814(18) 0.6026(4) 0.3970(2) 0.090(3) Uani 1 1 d D U . . .
H26B H 0.3238 0.5965 0.3843 0.108 Uiso 1 1 calc R U . . .
C27B C 0.36117(17) 0.6031(4) 0.3827(2) 0.094(3) Uani 1 1 d D U . . .
H27B H 0.3626 0.5986 0.3600 0.112 Uiso 1 1 calc R U . . .
C28B C 0.38212(15) 0.6103(3) 0.4015(2) 0.087(3) Uani 1 1 d D U . . .
C29B C 0.40693(17) 0.6148(4) 0.3886(3) 0.092(3) Uani 1 1 d D U . . .
H29B H 0.4103 0.6124 0.3661 0.111 Uiso 1 1 calc R U . . .
C30B C 0.44800(17) 0.6305(4) 0.3971(3) 0.102(3) Uani 1 1 d D U . . .
C31B C 0.4670(2) 0.5989(4) 0.4012(3) 0.123(4) Uani 1 1 d D U . . .
H31B H 0.4639 0.5698 0.4117 0.147 Uiso 1 1 calc R U . . .
C32B C 0.4907(2) 0.6091(5) 0.3899(3) 0.139(5) Uani 1 1 d D U . . .
H32B H 0.5037 0.5871 0.3931 0.166 Uiso 1 1 calc R U . . .
C33B C 0.4954(2) 0.6507(5) 0.3742(3) 0.160(6) Uani 1 1 d D U . . .
C34B C 0.4759(2) 0.6816(5) 0.3688(4) 0.159(6) Uani 1 1 d D U . . .
H34B H 0.4788 0.7098 0.3571 0.191 Uiso 1 1 calc R U . . .
C35B C 0.4524(2) 0.6716(4) 0.3802(4) 0.140(5) Uani 1 1 d D U . . .
H35B H 0.4392 0.6931 0.3764 0.168 Uiso 1 1 calc R U . . .
C36B C 0.5209(2) 0.6624(6) 0.3616(4) 0.186(6) Uani 1 1 d D U . . .
H36Y H 0.5337 0.6469 0.3752 0.223 Uiso 1 1 calc R U . . .
H36Z H 0.5236 0.6967 0.3626 0.223 Uiso 1 1 calc R U . . .
C37B C 0.5230(4) 0.6453(5) 0.3263(4) 0.201(6) Uani 1 1 d D U . . .
H37Y H 0.5089 0.6574 0.3133 0.241 Uiso 1 1 calc R U . . .
H37Z H 0.5386 0.6570 0.3166 0.241 Uiso 1 1 calc R U . . .
C38B C 0.5429(3) 0.5689(5) 0.3378(4) 0.216(7) Uani 1 1 d D U . . .
C39B C 0.5363(3) 0.5174(5) 0.3371(4) 0.211(5) Uani 1 1 d D U . . .
H39B H 0.5362 0.5036 0.3594 0.253 Uiso 1 1 calc R U . . .
C40B C 0.5105(3) 0.5153(5) 0.3210(4) 0.215(5) Uani 1 1 d D U . . .
H40B H 0.4980 0.5002 0.3354 0.258 Uiso 1 1 calc R U . . .
C41B C 0.5041(2) 0.5660(5) 0.3141(4) 0.226(7) Uani 1 1 d D U . . .
C42B C 0.5532(3) 0.4892(6) 0.3138(4) 0.217(6) Uani 1 1 d D U . . .
H42B H 0.5695 0.4783 0.3228 0.261 Uiso 1 1 calc R U . . .
C43B C 0.5541(3) 0.5172(7) 0.2830(5) 0.228(8) Uani 1 1 d D U . . .
H43B H 0.5680 0.5339 0.2750 0.274 Uiso 1 1 calc R U . . .
C44B C 0.5321(4) 0.5146(7) 0.2688(4) 0.231(8) Uani 1 1 d D U . . .
H44B H 0.5275 0.5287 0.2488 0.277 Uiso 1 1 calc R U . . .
C45B C 0.5155(3) 0.4852(6) 0.2901(5) 0.225(6) Uani 1 1 d D U . . .
H45B H 0.5007 0.4710 0.2793 0.270 Uiso 1 1 calc R U . . .
C46B C 0.5346(4) 0.4508(6) 0.3039(5) 0.226(6) Uani 1 1 d D U . . .
H46Y H 0.5413 0.4292 0.2873 0.271 Uiso 1 1 calc R U . . .
H46Z H 0.5283 0.4328 0.3226 0.271 Uiso 1 1 calc R U . . .
O1C O 0.2196(3) 0.4636(5) 0.7230(2) 0.182(5) Uani 1 1 d D U . . .
O2C O 0.2170(3) 0.5031(4) 0.8298(2) 0.174(5) Uani 1 1 d D U . . .
N1C N 0.2201(2) 0.4931(4) 0.7751(2) 0.155(4) Uani 1 1 d D U . . .
N2C N 0.3081(2) 0.4591(4) 0.6637(2) 0.097(3) Uani 1 1 d D U . . .
N3C N 0.33134(17) 0.4266(3) 0.6135(2) 0.089(3) Uani 1 1 d D U . . .
N4C N 0.36360(18) 0.3241(3) 0.4943(2) 0.094(3) Uani 1 1 d D U . . .
N5C N 0.3897(2) 0.2795(4) 0.4526(3) 0.099(3) Uani 1 1 d D U . . .
C1C C 0.2145(2) 0.4604(5) 0.7515(2) 0.171(5) Uani 1 1 d D U . . .
C2C C 0.1994(3) 0.4215(4) 0.7668(3) 0.180(4) Uani 1 1 d D U . . .
H2C H 0.2072 0.3899 0.7639 0.216 Uiso 1 1 calc R U . . .
C3C C 0.1972(3) 0.4357(5) 0.8026(3) 0.176(4) Uani 1 1 d D U . . .
H3C H 0.2036 0.4107 0.8174 0.212 Uiso 1 1 calc R U . . .
C4C C 0.2121(3) 0.4801(5) 0.8056(2) 0.165(5) Uani 1 1 d D U . . .
C5C C 0.1718(3) 0.4232(6) 0.7547(4) 0.194(5) Uani 1 1 d D U . . .
H5C H 0.1682 0.4064 0.7339 0.233 Uiso 1 1 calc R U . . .
C6C C 0.1640(4) 0.4740(6) 0.7559(4) 0.200(7) Uani 1 1 d D U . . .
H6C H 0.1612 0.4939 0.7378 0.240 Uiso 1 1 calc R U . . .
C7C C 0.1617(3) 0.4859(6) 0.7869(5) 0.199(6) Uani 1 1 d D U . . .
H7C H 0.1568 0.5157 0.7949 0.238 Uiso 1 1 calc R U . . .
C8C C 0.1685(3) 0.4436(6) 0.8071(4) 0.192(5) Uani 1 1 d D U . . .
H8C H 0.1623 0.4436 0.8299 0.230 Uiso 1 1 calc R U . . .
C9C C 0.1586(4) 0.4043(6) 0.7851(4) 0.201(5) Uani 1 1 d D U . . .
H9CA H 0.1403 0.4044 0.7830 0.242 Uiso 1 1 calc R U . . .
H9CB H 0.1645 0.3728 0.7916 0.242 Uiso 1 1 calc R U . . .
C10C C 0.2321(3) 0.5382(5) 0.7702(4) 0.155(5) Uani 1 1 d D U . . .
H10C H 0.2249 0.5610 0.7857 0.186 Uiso 1 1 calc R U . . .
H10D H 0.2282 0.5493 0.7481 0.186 Uiso 1 1 calc R U . . .
C11C C 0.2601(3) 0.5383(6) 0.7745(3) 0.163(5) Uani 1 1 d D U . . .
H11C H 0.2657 0.5709 0.7782 0.196 Uiso 1 1 calc R U . . .
H11D H 0.2644 0.5198 0.7940 0.196 Uiso 1 1 calc R U . . .
C12C C 0.2735(2) 0.5184(4) 0.7456(2) 0.132(5) Uani 1 1 d D U . . .
C13C C 0.2832(3) 0.4737(5) 0.7466(3) 0.148(6) Uani 1 1 d D U . . .
H13C H 0.2819 0.4560 0.7661 0.178 Uiso 1 1 calc R U . . .
C14C C 0.2946(3) 0.4538(4) 0.7199(3) 0.141(6) Uani 1 1 d D U . . .
H14C H 0.3010 0.4229 0.7211 0.170 Uiso 1 1 calc R U . . .
C15C C 0.2965(2) 0.4792(4) 0.6913(2) 0.105(4) Uani 1 1 d D U . . .
C16C C 0.2870(2) 0.5243(4) 0.6903(2) 0.110(4) Uani 1 1 d D U . . .
H16C H 0.2883 0.5421 0.6709 0.132 Uiso 1 1 calc R U . . .
C17C C 0.2758(2) 0.5437(4) 0.7172(2) 0.114(4) Uani 1 1 d D U . . .
H17C H 0.2695 0.5748 0.7162 0.136 Uiso 1 1 calc R U . . .
C18C C 0.2981(2) 0.4222(4) 0.6513(2) 0.102(4) Uani 1 1 d D U . . .
H18C H 0.2835 0.4084 0.6598 0.123 Uiso 1 1 calc R U . . .
C19C C 0.31084(19) 0.4035(3) 0.6231(2) 0.101(3) Uani 1 1 d D U . . .
C20C C 0.3029(2) 0.3644(4) 0.6062(3) 0.115(3) Uani 1 1 d D U . . .
H20C H 0.2882 0.3485 0.6125 0.138 Uiso 1 1 calc R U . . .
C21C C 0.3165(2) 0.3486(4) 0.5798(3) 0.111(2) Uani 1 1 d D U . . .
H21C H 0.3106 0.3231 0.5672 0.134 Uiso 1 1 calc R U . . .
C22C C 0.33840(19) 0.3696(4) 0.5721(2) 0.103(2) Uani 1 1 d D U . . .
C23C C 0.3447(2) 0.4100(4) 0.5887(2) 0.098(3) Uani 1 1 d D U . . .
H23C H 0.3591 0.4267 0.5822 0.117 Uiso 1 1 calc R U . . .
C24C C 0.3486(2) 0.3430(4) 0.5164(2) 0.101(3) Uani 1 1 d D U . . .
H24C H 0.3320 0.3494 0.5101 0.121 Uiso 1 1 calc R U . . .
C25C C 0.35550(19) 0.3536(4) 0.5473(2) 0.104(2) Uani 1 1 d D U . . .
C26C C 0.3800(2) 0.3431(4) 0.5559(3) 0.111(2) Uani 1 1 d D U . . .
H26C H 0.3859 0.3497 0.5771 0.133 Uiso 1 1 calc R U . . .
C27C C 0.3956(2) 0.3232(4) 0.5334(2) 0.113(2) Uani 1 1 d D U . . .
H27C H 0.4123 0.3163 0.5392 0.135 Uiso 1 1 calc R U . . .
C28C C 0.3872(2) 0.3134(4) 0.5025(2) 0.110(3) Uani 1 1 d D U . . .
C29C C 0.4018(2) 0.2884(4) 0.4786(3) 0.110(3) Uani 1 1 d D U . . .
H29C H 0.4186 0.2796 0.4820 0.132 Uiso 1 1 calc R U . . .
O3C O 0.4631(7) 0.2404(8) 0.2837(8) 0.479(12) Uiso 1 1 d D U . . .
O4C O 0.4783(7) 0.1018(11) 0.3365(5) 0.495(12) Uiso 1 1 d D U . . .
N6C N 0.4690(4) 0.1753(8) 0.3162(4) 0.435(7) Uiso 1 1 d D U . . .
C30C C 0.4028(3) 0.2533(6) 0.4291(4) 0.178(5) Uiso 1 1 d D U . . .
C31C C 0.4094(3) 0.2077(6) 0.4370(4) 0.193(5) Uiso 1 1 d D U . . .
H31C H 0.4053 0.1951 0.4576 0.232 Uiso 1 1 calc R U . . .
C32C C 0.4220(4) 0.1806(6) 0.4146(4) 0.216(5) Uiso 1 1 d D U . . .
H32C H 0.4264 0.1492 0.4197 0.259 Uiso 1 1 calc R U . . .
C33C C 0.4282(3) 0.1993(7) 0.3848(4) 0.244(5) Uiso 1 1 d D U . . .
C34C C 0.4218(4) 0.2447(7) 0.3768(4) 0.213(5) Uiso 1 1 d D U . . .
H34C H 0.4261 0.2572 0.3562 0.256 Uiso 1 1 calc R U . . .
C35C C 0.4089(3) 0.2719(6) 0.3993(4) 0.190(5) Uiso 1 1 d D U . . .
H35C H 0.4043 0.3031 0.3940 0.228 Uiso 1 1 calc R U . . .
C36C C 0.4430(5) 0.1688(8) 0.3620(6) 0.308(6) Uiso 1 1 d D U . . .
H36A H 0.4324 0.1587 0.3437 0.370 Uiso 1 1 calc R U . . .
H36B H 0.4488 0.1404 0.3737 0.370 Uiso 1 1 calc R U . . .
C37C C 0.4655(5) 0.1958(11) 0.3489(6) 0.373(7) Uiso 1 1 d D U . . .
H37A H 0.4620 0.2298 0.3476 0.447 Uiso 1 1 calc R U . . .
H37B H 0.4803 0.1908 0.3627 0.447 Uiso 1 1 calc R U . . .
C38C C 0.4661(4) 0.1981(8) 0.2871(5) 0.460(8) Uiso 1 1 d D U . . .
C39C C 0.4683(2) 0.1624(8) 0.2602(4) 0.476(8) Uiso 1 1 d D U . . .
H39C H 0.4811 0.1718 0.2440 0.571 Uiso 1 1 calc R U . . .
C40C C 0.4757(3) 0.1161(8) 0.2783(3) 0.477(8) Uiso 1 1 d D U . . .
H40C H 0.4934 0.1093 0.2730 0.572 Uiso 1 1 calc DR U . . .
C41C C 0.4744(4) 0.1280(8) 0.3135(3) 0.463(8) Uiso 1 1 d D U . . .
C42C C 0.4436(4) 0.1474(9) 0.2434(7) 0.488(9) Uiso 1 1 d D U . . .
H42C H 0.4364 0.1705 0.2277 0.585 Uiso 1 1 calc DR U . . .
C43C C 0.4255(3) 0.1240(10) 0.2658(8) 0.491(10) Uiso 1 1 d D U . . .
H43C H 0.4098 0.1367 0.2715 0.590 Uiso 1 1 calc DR U . . .
C44C C 0.4341(5) 0.0840(11) 0.2763(8) 0.491(10) Uiso 1 1 d D U . . .
H44C H 0.4260 0.0624 0.2902 0.589 Uiso 1 1 calc R U . . .
C45C C 0.4597(5) 0.0791(8) 0.2617(7) 0.487(9) Uiso 1 1 d D U . . .
H45C H 0.4667 0.0467 0.2611 0.585 Uiso 1 1 calc R U . . .
C46C C 0.4542(4) 0.1021(11) 0.2283(5) 0.490(9) Uiso 1 1 d D U . . .
H46A H 0.4693 0.1076 0.2154 0.588 Uiso 1 1 calc R U . . .
H46B H 0.4417 0.0845 0.2155 0.588 Uiso 1 1 calc R U . . .
O1D O 0.2553(2) 0.0426(4) 0.3661(2) 0.135(3) Uani 1 1 d D U . . .
O2D O 0.3367(2) 0.0233(4) 0.3391(4) 0.169(5) Uani 1 1 d D U . . .
O3D O 0.4956(4) 0.7352(6) 0.6134(5) 0.266(8) Uani 1 1 d D U . . .
O4D O 0.5501(3) 0.6563(5) 0.5499(4) 0.205(6) Uani 1 1 d D U . . .
N1D N 0.29737(18) 0.0415(3) 0.3571(2) 0.123(3) Uani 1 1 d D U . . .
N2D N 0.3494(2) 0.2897(3) 0.4030(2) 0.099(3) Uani 1 1 d D U . . .
N3D N 0.37016(18) 0.3624(3) 0.4285(2) 0.089(3) Uani 1 1 d D U . . .
N4D N 0.41782(16) 0.5488(3) 0.4533(2) 0.081(2) Uani 1 1 d D U . . .
N5D N 0.44639(18) 0.6144(3) 0.4751(3) 0.094(3) Uani 1 1 d D U . . .
N6D N 0.5221(3) 0.7022(5) 0.5763(3) 0.220(6) Uani 1 1 d D U . . .
C1D C 0.27360(19) 0.0237(3) 0.3557(3) 0.114(4) Uani 1 1 d D U . . .
C2D C 0.2745(2) -0.0228(3) 0.3382(3) 0.118(3) Uani 1 1 d D U . . .
H2D H 0.2637 -0.0225 0.3184 0.141 Uiso 1 1 calc R U . . .
C3D C 0.3018(2) -0.0295(3) 0.3293(3) 0.122(3) Uani 1 1 d D U . . .
H3D H 0.3039 -0.0330 0.3053 0.146 Uiso 1 1 calc R U . . .
C4D C 0.31466(19) 0.0141(3) 0.3417(3) 0.130(4) Uani 1 1 d D U . . .
C5D C 0.2687(2) -0.0662(4) 0.3600(3) 0.128(3) Uani 1 1 d D U . . .
H5D H 0.2508 -0.0743 0.3628 0.153 Uiso 1 1 calc R U . . .
C6D C 0.2839(3) -0.0603(5) 0.3907(3) 0.125(4) Uani 1 1 d D U . . .
H6D H 0.2776 -0.0540 0.4117 0.150 Uiso 1 1 calc R U . . .
C7D C 0.3074(3) -0.0654(5) 0.3833(3) 0.128(4) Uani 1 1 d D U . . .
H7D H 0.3210 -0.0635 0.3980 0.153 Uiso 1 1 calc R U . . .
C8D C 0.3091(2) -0.0750(4) 0.3474(3) 0.128(3) Uani 1 1 d D U . . .
H8D H 0.3246 -0.0907 0.3399 0.154 Uiso 1 1 calc R U . . .
C9D C 0.2849(3) -0.1028(4) 0.3426(3) 0.132(4) Uani 1 1 d D U . . .
H9DA H 0.2851 -0.1335 0.3538 0.158 Uiso 1 1 calc R U . . .
H9DB H 0.2804 -0.1068 0.3195 0.158 Uiso 1 1 calc R U . . .
C10D C 0.3036(3) 0.0862(4) 0.3727(3) 0.137(5) Uani 1 1 d D U . . .
H10E H 0.3193 0.0829 0.3849 0.164 Uiso 1 1 calc R U . . .
H10F H 0.2904 0.0948 0.3882 0.164 Uiso 1 1 calc R U . . .
C11D C 0.3063(3) 0.1247(4) 0.3473(3) 0.140(5) Uani 1 1 d D U . . .
H11E H 0.3170 0.1137 0.3294 0.168 Uiso 1 1 calc R U . . .
H11F H 0.2898 0.1327 0.3381 0.168 Uiso 1 1 calc R U . . .
C12D C 0.3177(3) 0.1674(4) 0.3631(3) 0.142(5) Uani 1 1 d D U . . .
C13D C 0.3430(3) 0.1710(4) 0.3678(4) 0.208(9) Uani 1 1 d D U . . .
H13D H 0.3534 0.1457 0.3617 0.249 Uiso 1 1 calc R U . . .
C14D C 0.3535(2) 0.2107(4) 0.3814(4) 0.200(8) Uani 1 1 d D U . . .
H14D H 0.3709 0.2124 0.3845 0.240 Uiso 1 1 calc R U . . .
C15D C 0.3385(2) 0.2481(3) 0.3904(3) 0.115(4) Uani 1 1 d D U . . .
C16D C 0.3134(2) 0.2441(4) 0.3863(4) 0.135(5) Uani 1 1 d D U . . .
H16D H 0.3029 0.2692 0.3927 0.162 Uiso 1 1 calc R U . . .
C17D C 0.3029(2) 0.2042(4) 0.3730(4) 0.151(6) Uani 1 1 d D U . . .
H17D H 0.2854 0.2021 0.3707 0.181 Uiso 1 1 calc R U . . .
C18D C 0.3534(2) 0.3227(3) 0.3828(3) 0.104(4) Uani 1 1 d D U . . .
H18D H 0.3491 0.3203 0.3605 0.124 Uiso 1 1 calc R U . . .
C19D C 0.36490(19) 0.3642(3) 0.3964(2) 0.100(3) Uani 1 1 d D U . . .
C20D C 0.3715(2) 0.4031(3) 0.3785(2) 0.113(4) Uani 1 1 d D U . . .
H20D H 0.3671 0.4052 0.3561 0.135 Uiso 1 1 calc R U . . .
C21D C 0.3844(2) 0.4391(4) 0.3934(2) 0.110(4) Uani 1 1 d D U . . .
H21D H 0.3883 0.4666 0.3816 0.132 Uiso 1 1 calc R U . . .
C22D C 0.39174(18) 0.4352(3) 0.4255(2) 0.089(3) Uani 1 1 d D U . . .
C23D C 0.3835(2) 0.3967(3) 0.4426(3) 0.087(3) Uani 1 1 d D U . . .
H23D H 0.3875 0.3943 0.4650 0.104 Uiso 1 1 calc R U . . .
C24D C 0.4027(2) 0.5169(3) 0.4406(3) 0.083(3) Uani 1 1 d D U . . .
H24D H 0.3879 0.5273 0.4302 0.100 Uiso 1 1 calc R U . . .
C25D C 0.40724(18) 0.4698(3) 0.4418(2) 0.084(3) Uani 1 1 d D U . . .
C26D C 0.42925(19) 0.4553(3) 0.4566(3) 0.097(3) Uani 1 1 d D U . . .
H26D H 0.4331 0.4229 0.4580 0.116 Uiso 1 1 calc R U . . .
C27D C 0.4455(2) 0.4881(3) 0.4693(3) 0.100(3) Uani 1 1 d D U . . .
H27D H 0.4605 0.4786 0.4792 0.120 Uiso 1 1 calc R U . . .
C28D C 0.43933(18) 0.5354(3) 0.4673(2) 0.090(3) Uani 1 1 d D U . . .
C29D C 0.4550(2) 0.5731(3) 0.4792(3) 0.089(3) Uani 1 1 d D U . . .
H29D H 0.4705 0.5674 0.4893 0.107 Uiso 1 1 calc R U . . .
C30D C 0.4604(2) 0.6517(4) 0.4892(3) 0.120(4) Uani 1 1 d D U . . .
C31D C 0.4558(3) 0.6648(5) 0.5212(3) 0.154(6) Uani 1 1 d D U . . .
H31D H 0.4432 0.6492 0.5332 0.184 Uiso 1 1 calc R U . . .
C32D C 0.4693(3) 0.7003(5) 0.5355(4) 0.174(7) Uani 1 1 d D U . . .
H32D H 0.4657 0.7091 0.5572 0.209 Uiso 1 1 calc R U . . .
C33D C 0.4880(3) 0.7234(5) 0.5191(4) 0.177(6) Uani 1 1 d D U . . .
C34D C 0.4925(3) 0.7106(5) 0.4873(4) 0.182(7) Uani 1 1 d D U . . .
H34D H 0.5052 0.7263 0.4754 0.219 Uiso 1 1 calc R U . . .
C35D C 0.4789(3) 0.6753(5) 0.4723(3) 0.168(7) Uani 1 1 d D U . . .
H35D H 0.4821 0.6672 0.4504 0.201 Uiso 1 1 calc R U . . .
C36D C 0.5028(3) 0.7604(5) 0.5369(5) 0.195(6) Uani 1 1 d D U . . .
H36V H 0.4917 0.7763 0.5524 0.234 Uiso 1 1 calc R U . . .
H36X H 0.5082 0.7842 0.5210 0.234 Uiso 1 1 calc R U . . .
C37D C 0.5256(3) 0.7435(6) 0.5555(5) 0.203(6) Uani 1 1 d D U . . .
H37V H 0.5388 0.7363 0.5396 0.243 Uiso 1 1 calc R U . . .
H37X H 0.5317 0.7696 0.5692 0.243 Uiso 1 1 calc R U . . .
C38D C 0.5068(3) 0.7007(5) 0.6031(4) 0.253(8) Uani 1 1 d D U . . .
C39D C 0.5058(3) 0.6510(6) 0.6152(4) 0.254(6) Uani 1 1 d D U . . .
H39D H 0.4891 0.6370 0.6112 0.305 Uiso 1 1 calc R U . . .
C40D C 0.5259(4) 0.6249(5) 0.5954(4) 0.239(6) Uani 1 1 d D U . . .
H40D H 0.5182 0.5978 0.5836 0.287 Uiso 1 1 calc R U . . .
C41D C 0.5348(3) 0.6606(5) 0.5714(4) 0.226(8) Uani 1 1 d D U . . .
C42D C 0.5142(4) 0.6421(8) 0.6510(4) 0.259(7) Uani 1 1 d D U . . .
H42D H 0.5013 0.6467 0.6680 0.311 Uiso 1 1 calc R U . . .
C43D C 0.5379(5) 0.6691(8) 0.6557(6) 0.263(9) Uani 1 1 d D U . . .
H43D H 0.5399 0.6966 0.6684 0.316 Uiso 1 1 calc R U . . .
C44D C 0.5553(4) 0.6478(9) 0.6391(6) 0.257(8) Uani 1 1 d D U . . .
H44D H 0.5722 0.6570 0.6380 0.308 Uiso 1 1 calc R U . . .
C45D C 0.5440(4) 0.6064(7) 0.6220(5) 0.252(7) Uani 1 1 d D U . . .
H45D H 0.5558 0.5813 0.6151 0.303 Uiso 1 1 calc R U . . .
C46D C 0.5250(5) 0.5923(7) 0.6482(6) 0.260(7) Uani 1 1 d D U . . .
H46V H 0.5128 0.5690 0.6404 0.312 Uiso 1 1 calc R U . . .
H46X H 0.5329 0.5813 0.6686 0.312 Uiso 1 1 calc R U . . .
O1E O 0.3885(3) 0.2494(7) 0.7302(4) 0.256(9) Uani 1 1 d D U . . .
O2E O 0.3926(3) 0.3232(5) 0.8282(3) 0.188(5) Uani 1 1 d D U . . .
N1E N 0.3849(2) 0.2894(4) 0.7784(3) 0.176(5) Uani 1 1 d D U . . .
N2E N 0.3630(2) 0.4474(4) 0.6634(2) 0.108(3) Uani 1 1 d D U . . .
N3E N 0.36644(17) 0.5017(3) 0.6137(2) 0.091(3) Uani 1 1 d D U . . .
N4E N 0.39985(17) 0.6167(3) 0.5001(2) 0.084(3) Uani 1 1 d D U . . .
N5E N 0.40985(19) 0.6865(3) 0.4628(2) 0.092(3) Uani 1 1 d D U . . .
C1E C 0.3979(3) 0.2674(5) 0.7539(3) 0.202(7) Uani 1 1 d D U . . .
C2E C 0.4252(2) 0.2705(6) 0.7617(4) 0.218(5) Uani 1 1 d D U . . .
H2E H 0.4330 0.2388 0.7639 0.262 Uiso 1 1 calc R U . . .
C3E C 0.4265(2) 0.2987(6) 0.7940(3) 0.213(5) Uani 1 1 d D U . . .
H3E H 0.4353 0.2806 0.8114 0.256 Uiso 1 1 calc R U . . .
C4E C 0.3998(2) 0.3071(5) 0.8027(3) 0.192(6) Uani 1 1 d D U . . .
C5E C 0.4399(3) 0.3022(7) 0.7381(4) 0.234(6) Uani 1 1 d D U . . .
H5E H 0.4460 0.2868 0.7179 0.280 Uiso 1 1 calc R U . . .
C6E C 0.4244(4) 0.3454(8) 0.7334(5) 0.227(7) Uani 1 1 d D U . . .
H6E H 0.4154 0.3536 0.7144 0.272 Uiso 1 1 calc R U . . .
C7E C 0.4254(4) 0.3699(6) 0.7607(6) 0.230(7) Uani 1 1 d D U . . .
H7E H 0.4176 0.3991 0.7646 0.276 Uiso 1 1 calc R U . . .
C8E C 0.4412(3) 0.3430(7) 0.7843(4) 0.229(6) Uani 1 1 d D U . . .
H8E H 0.4484 0.3616 0.8026 0.275 Uiso 1 1 calc R U . . .
C9E C 0.4600(3) 0.3203(8) 0.7614(5) 0.236(7) Uani 1 1 d D U . . .
H9EA H 0.4696 0.2948 0.7718 0.284 Uiso 1 1 calc R U . . .
H9EB H 0.4713 0.3433 0.7512 0.284 Uiso 1 1 calc R U . . .
C10E C 0.3578(3) 0.2898(6) 0.7791(4) 0.195(6) Uani 1 1 d D U . . .
H10G H 0.3521 0.2742 0.7992 0.234 Uiso 1 1 calc R U . . .
H10H H 0.3514 0.2715 0.7604 0.234 Uiso 1 1 calc R U . . .
C11E C 0.3472(4) 0.3386(6) 0.7777(4) 0.212(7) Uani 1 1 d D U . . .
H11G H 0.3544 0.3572 0.7957 0.255 Uiso 1 1 calc R U . . .
H11H H 0.3291 0.3367 0.7811 0.255 Uiso 1 1 calc R U . . .
C12E C 0.3520(3) 0.3640(5) 0.7461(3) 0.193(7) Uani 1 1 d D U . . .
C13E C 0.3606(4) 0.4094(6) 0.7483(3) 0.217(8) Uani 1 1 d D U . . .
H13E H 0.3642 0.4223 0.7690 0.260 Uiso 1 1 calc R U . . .
C14E C 0.3639(4) 0.4365(5) 0.7210(3) 0.193(7) Uani 1 1 d D U . . .
H14E H 0.3693 0.4680 0.7230 0.232 Uiso 1 1 calc R U . . .
C15E C 0.3593(2) 0.4177(5) 0.6906(2) 0.126(4) Uani 1 1 d D U . . .
C16E C 0.3516(4) 0.3716(5) 0.6881(3) 0.185(7) Uani 1 1 d D U . . .
H16E H 0.3490 0.3581 0.6674 0.222 Uiso 1 1 calc R U . . .
C17E C 0.3478(4) 0.3451(5) 0.7159(3) 0.194(7) Uani 1 1 d D U . . .
H17E H 0.3421 0.3137 0.7140 0.233 Uiso 1 1 calc R U . . .
C18E C 0.3846(2) 0.4465(4) 0.6501(3) 0.114(4) Uani 1 1 d D U . . .
H18E H 0.3978 0.4276 0.6579 0.137 Uiso 1 1 calc R U . . .
C19E C 0.38700(18) 0.4770(3) 0.6220(2) 0.104(4) Uani 1 1 d D U . . .
C20E C 0.4087(2) 0.4822(4) 0.6047(3) 0.120(4) Uani 1 1 d D U . . .
H20E H 0.4227 0.4632 0.6096 0.144 Uiso 1 1 calc R U . . .
C21E C 0.4099(2) 0.5154(4) 0.5802(3) 0.121(4) Uani 1 1 d D U . . .
H21E H 0.4245 0.5186 0.5676 0.145 Uiso 1 1 calc R U . . .
C22E C 0.38970(19) 0.5438(3) 0.5742(2) 0.096(3) Uani 1 1 d D U . . .
C23E C 0.36796(19) 0.5341(4) 0.5902(2) 0.089(3) Uani 1 1 d D U . . .
H23E H 0.3534 0.5510 0.5845 0.107 Uiso 1 1 calc R U . . .
C24E C 0.3977(2) 0.5798(4) 0.5200(2) 0.086(3) Uani 1 1 d D U . . .
H24E H 0.4025 0.5500 0.5120 0.104 Uiso 1 1 calc R U . . .
C25E C 0.38899(19) 0.5823(3) 0.5512(2) 0.093(3) Uani 1 1 d D U . . .
C26E C 0.3822(2) 0.6268(3) 0.5623(3) 0.113(4) Uani 1 1 d D U . . .
H26E H 0.3759 0.6306 0.5836 0.136 Uiso 1 1 calc R U . . .
C27E C 0.3848(2) 0.6652(4) 0.5422(2) 0.109(4) Uani 1 1 d D U . . .
H27E H 0.3803 0.6954 0.5497 0.131 Uiso 1 1 calc R U . . .
C28E C 0.39387(19) 0.6598(3) 0.5112(2) 0.093(3) Uani 1 1 d D U . . .
C29E C 0.3997(2) 0.6986(3) 0.4898(3) 0.098(4) Uani 1 1 d D U . . .
H29E H 0.3964 0.7303 0.4953 0.118 Uiso 1 1 calc R U . . .
O3E O 0.3985(7) 0.7919(12) 0.3177(11) 0.341(16) Uiso 0.521(9) 1 d D U P A 1
O4E O 0.4486(7) 0.9199(14) 0.3141(12) 0.369(17) Uiso 0.521(9) 1 d D U P A 1
N6E N 0.4274(5) 0.8506(10) 0.3198(5) 0.282(7) Uiso 0.521(9) 1 d D U P A 1
C30E C 0.4161(4) 0.7240(6) 0.4414(5) 0.122(4) Uiso 0.521(9) 1 d D U P A 1
C31E C 0.4343(5) 0.7560(9) 0.4508(5) 0.130(5) Uiso 0.521(9) 1 d D U P A 1
H31E H 0.4421 0.7530 0.4714 0.156 Uiso 0.521(9) 1 calc R U P A 1
C32E C 0.4408(5) 0.7922(9) 0.4302(6) 0.141(4) Uiso 0.521(9) 1 d D U P A 1
H32E H 0.4535 0.8134 0.4367 0.169 Uiso 0.521(9) 1 calc R U P A 1
C33E C 0.4293(5) 0.7982(8) 0.4004(5) 0.156(5) Uiso 0.521(9) 1 d D U P A 1
C34E C 0.4112(5) 0.7666(9) 0.3914(5) 0.139(5) Uiso 0.521(9) 1 d D U P A 1
H34E H 0.4030 0.7702 0.3711 0.167 Uiso 0.521(9) 1 calc R U P A 1
C35E C 0.4047(5) 0.7298(8) 0.4117(6) 0.127(4) Uiso 0.521(9) 1 d D U P A 1
H35E H 0.3922 0.7083 0.4050 0.152 Uiso 0.521(9) 1 calc R U P A 1
C36E C 0.4362(7) 0.8398(9) 0.3795(6) 0.196(5) Uiso 0.521(9) 1 d D U P A 1
H36N H 0.4220 0.8617 0.3792 0.235 Uiso 0.521(9) 1 calc R U P A 1
H36M H 0.4503 0.8562 0.3900 0.235 Uiso 0.521(9) 1 calc R U P A 1
C37E C 0.4434(6) 0.8296(13) 0.3449(6) 0.232(6) Uiso 0.521(9) 1 d D U P A 1
H37N H 0.4605 0.8408 0.3415 0.278 Uiso 0.521(9) 1 calc R U P A 1
H37M H 0.4434 0.7952 0.3417 0.278 Uiso 0.521(9) 1 calc R U P A 1
C38E C 0.4066(5) 0.8286(9) 0.3076(7) 0.305(9) Uiso 0.521(9) 1 d D U P A 1
C39E C 0.3963(7) 0.8574(10) 0.2800(7) 0.323(9) Uiso 0.521(9) 1 d D U P A 1
H39E H 0.3987 0.8411 0.2588 0.388 Uiso 0.521(9) 1 calc R U P A 1
C40E C 0.4114(6) 0.9035(12) 0.2814(8) 0.325(10) Uiso 0.521(9) 1 d D U P A 1
H40E H 0.4188 0.9107 0.2598 0.390 Uiso 0.521(9) 1 calc R U P A 1
C41E C 0.4313(5) 0.8944(10) 0.3064(7) 0.314(9) Uiso 0.521(9) 1 d D U P A 1
C42E C 0.3689(6) 0.8733(11) 0.2841(13) 0.332(10) Uiso 0.521(9) 1 d D U P A 1
H42E H 0.3558 0.8513 0.2761 0.399 Uiso 0.521(9) 1 calc R U P A 1
C43E C 0.3672(8) 0.888(2) 0.3192(12) 0.334(11) Uiso 0.521(9) 1 d D U P A 1
H43E H 0.3583 0.8726 0.3358 0.401 Uiso 0.521(9) 1 calc R U P A 1
C44E C 0.3802(10) 0.927(2) 0.3226(10) 0.334(11) Uiso 0.521(9) 1 d D U P A 1
H44E H 0.3825 0.9438 0.3422 0.401 Uiso 0.521(9) 1 calc R U P A 1
C45E C 0.3910(7) 0.9398(10) 0.2900(13) 0.333(10) Uiso 0.521(9) 1 d D U P A 1
H45E H 0.3956 0.9735 0.2871 0.400 Uiso 0.521(9) 1 calc R U P A 1
C46E C 0.3699(8) 0.9217(11) 0.2678(11) 0.337(11) Uiso 0.521(9) 1 d D U P A 1
H46N H 0.3544 0.9397 0.2702 0.404 Uiso 0.521(9) 1 calc R U P A 1
H46M H 0.3748 0.9201 0.2447 0.404 Uiso 0.521(9) 1 calc R U P A 1
O3K O 0.4002(9) 0.8895(14) 0.3332(12) 0.332(10) Uiso 0.479(9) 1 d D U P A 2
O4K O 0.4655(7) 0.9503(16) 0.3891(12) 0.343(17) Uiso 0.479(9) 1 d D U P A 2
N6K N 0.4325(6) 0.9118(9) 0.3662(8) 0.301(8) Uiso 0.479(9) 1 d D U P A 2
C30K C 0.4181(4) 0.7261(6) 0.4453(6) 0.123(4) Uiso 0.479(9) 1 d D U P A 2
C31K C 0.4364(4) 0.7553(8) 0.4580(6) 0.129(5) Uiso 0.479(9) 1 d D U P A 2
H31K H 0.4422 0.7508 0.4795 0.155 Uiso 0.479(9) 1 calc R U P A 2
C32K C 0.4461(5) 0.7910(9) 0.4391(7) 0.142(5) Uiso 0.479(9) 1 d D U P A 2
H32K H 0.4589 0.8104 0.4476 0.170 Uiso 0.479(9) 1 calc R U P A 2
C33K C 0.4373(5) 0.7986(8) 0.4079(6) 0.156(5) Uiso 0.479(9) 1 d D U P A 2
C34K C 0.4184(5) 0.7706(9) 0.3961(5) 0.139(4) Uiso 0.479(9) 1 d D U P A 2
H34K H 0.4120 0.7762 0.3750 0.167 Uiso 0.479(9) 1 calc R U P A 2
C35K C 0.4088(4) 0.7344(7) 0.4147(6) 0.127(5) Uiso 0.479(9) 1 d D U P A 2
H35K H 0.3958 0.7153 0.4062 0.152 Uiso 0.479(9) 1 calc R U P A 2
C36K C 0.4487(6) 0.8362(10) 0.3865(9) 0.195(6) Uiso 0.479(9) 1 d D U P A 2
H36C H 0.4606 0.8218 0.3714 0.234 Uiso 0.479(9) 1 calc R U P A 2
H36D H 0.4577 0.8592 0.4001 0.234 Uiso 0.479(9) 1 calc R U P A 2
C37K C 0.4282(7) 0.8611(11) 0.3674(10) 0.243(6) Uiso 0.479(9) 1 d D U P A 2
H37C H 0.4276 0.8485 0.3450 0.292 Uiso 0.479(9) 1 calc R U P A 2
H37D H 0.4120 0.8548 0.3777 0.292 Uiso 0.479(9) 1 calc R U P A 2
C38K C 0.4131(7) 0.9205(11) 0.3450(8) 0.324(10) Uiso 0.479(9) 1 d D U P A 2
C39K C 0.4120(8) 0.9725(11) 0.3386(8) 0.339(11) Uiso 0.479(9) 1 d D U P A 2
H39K H 0.4159 0.9794 0.3154 0.407 Uiso 0.479(9) 1 calc R U P A 2
C40K C 0.4321(7) 0.9935(9) 0.3613(12) 0.339(11) Uiso 0.479(9) 1 d D U P A 2
H40K H 0.4437 1.0138 0.3487 0.406 Uiso 0.479(9) 1 calc R U P A 2
C41K C 0.4458(6) 0.9515(11) 0.3745(9) 0.325(10) Uiso 0.479(9) 1 d D U P A 2
C42K C 0.3882(8) 0.9988(15) 0.3494(14) 0.348(12) Uiso 0.479(9) 1 d D U P A 2
H42K H 0.3746 1.0002 0.3330 0.418 Uiso 0.479(9) 1 calc R U P A 2
C43K C 0.3809(9) 0.9802(18) 0.3824(18) 0.350(13) Uiso 0.479(9) 1 d D U P A 2
H43K H 0.3666 0.9620 0.3873 0.420 Uiso 0.479(9) 1 calc R U P A 2
C44K C 0.3981(12) 0.994(2) 0.4030(11) 0.351(13) Uiso 0.479(9) 1 d D U P A 2
H44K H 0.3987 0.9870 0.4255 0.421 Uiso 0.479(9) 1 calc R U P A 2
C45K C 0.4166(9) 1.0236(14) 0.3847(13) 0.347(12) Uiso 0.479(9) 1 d D U P A 2
H45K H 0.4263 1.0460 0.3984 0.416 Uiso 0.479(9) 1 calc R U P A 2
C46K C 0.3989(10) 1.0466(12) 0.3600(14) 0.349(13) Uiso 0.479(9) 1 d D U P A 2
H46C H 0.4077 1.0631 0.3423 0.418 Uiso 0.479(9) 1 calc R U P A 2
H46D H 0.3865 1.0674 0.3701 0.418 Uiso 0.479(9) 1 calc R U P A 2
O1F O 0.1987(4) 0.6835(4) 0.2923(4) 0.216(7) Uani 1 1 d D U . . .
O2F O 0.1762(4) 0.8210(5) 0.3395(4) 0.286(9) Uani 1 1 d D U . . .
N1F N 0.1825(3) 0.7479(4) 0.3183(3) 0.204(6) Uani 1 1 d D U . . .
N2F N 0.23317(18) 0.5712(3) 0.4081(2) 0.083(3) Uani 1 1 d D U . . .
N3F N 0.25834(17) 0.5013(3) 0.43116(18) 0.079(2) Uani 1 1 d D U . . .
N4F N 0.32179(18) 0.3308(3) 0.4496(2) 0.089(3) Uani 1 1 d D U . . .
N5F N 0.3384(2) 0.2502(3) 0.4676(3) 0.101(3) Uani 1 1 d D U . . .
C1F C 0.1979(3) 0.7256(4) 0.2964(4) 0.226(7) Uani 1 1 d D U . . .
C2F C 0.2131(3) 0.7624(5) 0.2791(4) 0.236(6) Uani 1 1 d D U . . .
H2F H 0.2098 0.7618 0.2552 0.283 Uiso 1 1 calc R U . . .
C3F C 0.2049(3) 0.8095(5) 0.2942(4) 0.240(6) Uani 1 1 d D U . . .
H3F H 0.1978 0.8314 0.2776 0.288 Uiso 1 1 calc R U . . .
C4F C 0.1861(3) 0.7957(4) 0.3197(4) 0.239(7) Uani 1 1 d D U . . .
C5F C 0.2414(3) 0.7600(6) 0.2864(4) 0.239(6) Uani 1 1 d D U . . .
H5F H 0.2514 0.7379 0.2729 0.287 Uiso 1 1 calc R U . . .
C6F C 0.2431(4) 0.7540(6) 0.3227(5) 0.241(8) Uani 1 1 d D U . . .
H6F H 0.2482 0.7265 0.3339 0.289 Uiso 1 1 calc R U . . .
C7F C 0.2360(4) 0.7944(7) 0.3361(4) 0.241(8) Uani 1 1 d D U . . .
H7F H 0.2353 0.8006 0.3587 0.289 Uiso 1 1 calc R U . . .
C8F C 0.2295(4) 0.8286(5) 0.3095(5) 0.246(6) Uani 1 1 d D U . . .
H8F H 0.2298 0.8626 0.3154 0.295 Uiso 1 1 calc R U . . .
C9F C 0.2481(4) 0.8126(6) 0.2840(5) 0.246(7) Uani 1 1 d D U . . .
H9FA H 0.2655 0.8192 0.2903 0.295 Uiso 1 1 calc R U . . .
H9FB H 0.2446 0.8259 0.2622 0.295 Uiso 1 1 calc R U . . .
C10F C 0.1634(3) 0.7243(6) 0.3371(3) 0.179(5) Uani 1 1 d D U . . .
H10I H 0.1614 0.6920 0.3287 0.215 Uiso 1 1 calc R U . . .
H10J H 0.1475 0.7409 0.3338 0.215 Uiso 1 1 calc R U . . .
C11F C 0.1690(3) 0.7220(5) 0.3730(3) 0.160(5) Uani 1 1 d D U . . .
H11I H 0.1534 0.7173 0.3851 0.191 Uiso 1 1 calc R U . . .
H11J H 0.1765 0.7520 0.3801 0.191 Uiso 1 1 calc R U . . .
C12F C 0.1868(2) 0.6822(4) 0.3802(3) 0.125(4) Uani 1 1 d D U . . .
C13F C 0.1786(2) 0.6365(4) 0.3783(3) 0.133(5) Uani 1 1 d D U . . .
H13F H 0.1622 0.6300 0.3710 0.160 Uiso 1 1 calc R U . . .
C14F C 0.1942(2) 0.5998(4) 0.3871(3) 0.119(4) Uani 1 1 d D U . . .
H14F H 0.1884 0.5684 0.3859 0.143 Uiso 1 1 calc R U . . .
C15F C 0.2182(2) 0.6091(3) 0.3974(2) 0.096(3) Uani 1 1 d D U . . .
C16F C 0.2266(2) 0.6548(4) 0.3986(3) 0.107(4) Uani 1 1 d D U . . .
H16F H 0.2431 0.6613 0.4055 0.129 Uiso 1 1 calc R U . . .
C17F C 0.2108(2) 0.6910(4) 0.3898(3) 0.125(4) Uani 1 1 d D U . . .
H17F H 0.2166 0.7224 0.3905 0.150 Uiso 1 1 calc R U . . .
C18F C 0.2449(2) 0.5478(3) 0.3867(3) 0.099(4) Uani 1 1 d D U . . .
H18F H 0.2441 0.5554 0.3643 0.118 Uiso 1 1 calc R U . . .
C19F C 0.25946(19) 0.5086(3) 0.3988(2) 0.090(3) Uani 1 1 d D U . . .
C20F C 0.2728(2) 0.4786(4) 0.3792(2) 0.110(4) Uani 1 1 d D U . . .
H20F H 0.2744 0.4847 0.3566 0.132 Uiso 1 1 calc R U . . .
C21F C 0.2839(2) 0.4396(4) 0.3929(2) 0.109(4) Uani 1 1 d D U . . .
H21F H 0.2940 0.4197 0.3800 0.131 Uiso 1 1 calc R U . . .
C22F C 0.2803(2) 0.4296(3) 0.4254(2) 0.091(3) Uani 1 1 d D U . . .
C23F C 0.2683(2) 0.4623(3) 0.4441(3) 0.085(3) Uani 1 1 d D U . . .
H23F H 0.2671 0.4573 0.4668 0.102 Uiso 1 1 calc R U . . .
C24F C 0.31344(19) 0.3720(3) 0.4385(2) 0.088(3) Uani 1 1 d D U . . .
H24F H 0.3251 0.3927 0.4288 0.105 Uiso 1 1 calc R U . . .
C25F C 0.28945(19) 0.3863(3) 0.4402(2) 0.092(3) Uani 1 1 d D U . . .
C26F C 0.2726(2) 0.3550(4) 0.4539(3) 0.122(5) Uani 1 1 d D U . . .
H26F H 0.2556 0.3635 0.4559 0.147 Uiso 1 1 calc R U . . .
C27F C 0.28056(19) 0.3116(4) 0.4644(3) 0.124(5) Uani 1 1 d D U . . .
H27F H 0.2691 0.2898 0.4731 0.149 Uiso 1 1 calc R U . . .
C28F C 0.30531(18) 0.3003(3) 0.4621(3) 0.103(4) Uani 1 1 d D U . . .
C29F C 0.3150(2) 0.2552(3) 0.4722(3) 0.107(4) Uani 1 1 d D U . . .
H29F H 0.3049 0.2314 0.4814 0.129 Uiso 1 1 calc R U . . .
O3F O 0.3984(8) -0.0191(15) 0.4635(12) 0.312(13) Uiso 0.451(10) 1 d D U P B 1
O4F O 0.4550(8) 0.0542(13) 0.5263(12) 0.305(11) Uiso 0.451(10) 1 d D U P B 1
N6F N 0.4210(5) 0.0260(9) 0.4988(8) 0.272(7) Uiso 0.451(10) 1 d D U P B 1
C30F C 0.3501(5) 0.2079(7) 0.4774(7) 0.167(5) Uiso 0.451(10) 1 d D U P B 1
C31F C 0.3625(8) 0.2059(9) 0.5070(8) 0.173(5) Uiso 0.451(10) 1 d D U P B 1
H31F H 0.3629 0.2327 0.5206 0.208 Uiso 0.451(10) 1 calc R U P B 1
C32F C 0.3744(8) 0.1651(11) 0.5167(8) 0.185(5) Uiso 0.451(10) 1 d D U P B 1
H32F H 0.3830 0.1643 0.5368 0.222 Uiso 0.451(10) 1 calc R U P B 1
C33F C 0.3738(5) 0.1256(8) 0.4972(8) 0.196(5) Uiso 0.451(10) 1 d D U P B 1
C34F C 0.3613(7) 0.1277(8) 0.4679(8) 0.187(6) Uiso 0.451(10) 1 d D U P B 1
H34F H 0.3607 0.1006 0.4545 0.225 Uiso 0.451(10) 1 calc R U P B 1
C35F C 0.3495(6) 0.1685(9) 0.4577(7) 0.176(6) Uiso 0.451(10) 1 d D U P B 1
H35F H 0.3412 0.1694 0.4374 0.212 Uiso 0.451(10) 1 calc R U P B 1
C36F C 0.3862(7) 0.0807(11) 0.5081(11) 0.224(6) Uiso 0.451(10) 1 d D U P B 1
H36U H 0.3746 0.0542 0.5050 0.269 Uiso 0.451(10) 1 calc R U P B 1
H36W H 0.3902 0.0829 0.5315 0.269 Uiso 0.451(10) 1 calc R U P B 1
C37F C 0.4100(7) 0.0712(11) 0.4890(11) 0.254(7) Uiso 0.451(10) 1 d D U P B 1
H37U H 0.4062 0.0707 0.4655 0.305 Uiso 0.451(10) 1 calc R U P B 1
H37W H 0.4220 0.0968 0.4931 0.305 Uiso 0.451(10) 1 calc R U P B 1
C38F C 0.4124(5) -0.0161(10) 0.4867(9) 0.284(8) Uiso 0.451(10) 1 d D U P B 1
C39F C 0.4253(6) -0.0553(9) 0.5046(11) 0.288(7) Uiso 0.451(10) 1 d D U P B 1
H39F H 0.4139 -0.0719 0.5198 0.346 Uiso 0.451(10) 1 calc R U P B 1
C40F C 0.4467(7) -0.0303(11) 0.5229(9) 0.291(7) Uiso 0.451(10) 1 d D U P B 1
H40F H 0.4466 -0.0383 0.5466 0.349 Uiso 0.451(10) 1 calc R U P B 1
C41F C 0.4421(6) 0.0213(10) 0.5175(8) 0.284(7) Uiso 0.451(10) 1 d D U P B 1
C42F C 0.4391(8) -0.0901(12) 0.4817(13) 0.292(8) Uiso 0.451(10) 1 d D U P B 1
H42F H 0.4291 -0.1171 0.4735 0.351 Uiso 0.451(10) 1 calc R U P B 1
C43F C 0.4510(11) -0.059(2) 0.4562(10) 0.295(9) Uiso 0.451(10) 1 d D U P B 1
H43F H 0.4464 -0.0571 0.4341 0.354 Uiso 0.451(10) 1 calc R U P B 1
C44F C 0.4691(10) -0.0361(17) 0.4706(14) 0.295(8) Uiso 0.451(10) 1 d D U P B 1
H44F H 0.4797 -0.0138 0.4606 0.353 Uiso 0.451(10) 1 calc R U P B 1
C45F C 0.4701(6) -0.0509(14) 0.5058(13) 0.293(7) Uiso 0.451(10) 1 d D U P B 1
H45F H 0.4862 -0.0456 0.5172 0.351 Uiso 0.451(10) 1 calc R U P B 1
C46F C 0.4621(9) -0.1024(12) 0.5020(13) 0.293(8) Uiso 0.451(10) 1 d D U P B 1
H46U H 0.4743 -0.1214 0.4899 0.351 Uiso 0.451(10) 1 calc R U P B 1
H46W H 0.4580 -0.1175 0.5229 0.351 Uiso 0.451(10) 1 calc R U P B 1
O3J O 0.3843(6) -0.0270(12) 0.4991(10) 0.295(11) Uiso 0.549(10) 1 d D U P B 2
O4J O 0.4361(7) 0.0627(11) 0.5605(10) 0.319(12) Uiso 0.549(10) 1 d D U P B 2
N6J N 0.4091(4) 0.0262(8) 0.5254(7) 0.273(6) Uiso 0.549(10) 1 d D U P B 2
C30J C 0.3472(4) 0.2055(6) 0.4778(6) 0.166(5) Uiso 0.549(10) 1 d D U P B 2
C31J C 0.3639(7) 0.2019(7) 0.5033(8) 0.173(5) Uiso 0.549(10) 1 d D U P B 2
H31J H 0.3705 0.2294 0.5130 0.207 Uiso 0.549(10) 1 calc R U P B 2
C32J C 0.3710(6) 0.1581(9) 0.5147(8) 0.185(5) Uiso 0.549(10) 1 d D U P B 2
H32J H 0.3826 0.1559 0.5321 0.222 Uiso 0.549(10) 1 calc R U P B 2
C33J C 0.3614(5) 0.1177(7) 0.5009(7) 0.196(5) Uiso 0.549(10) 1 d D U P B 2
C34J C 0.3449(5) 0.1214(7) 0.4755(7) 0.186(6) Uiso 0.549(10) 1 d D U P B 2
H34J H 0.3383 0.0938 0.4659 0.223 Uiso 0.549(10) 1 calc R U P B 2
C35J C 0.3377(5) 0.1650(8) 0.4636(6) 0.175(6) Uiso 0.549(10) 1 d D U P B 2
H35J H 0.3264 0.1671 0.4460 0.210 Uiso 0.549(10) 1 calc R U P B 2
C36J C 0.3695(5) 0.0702(9) 0.5142(10) 0.218(6) Uiso 0.549(10) 1 d D U P B 2
H36E H 0.3621 0.0446 0.5011 0.262 Uiso 0.549(10) 1 calc R U P B 2
H36F H 0.3641 0.0666 0.5369 0.262 Uiso 0.549(10) 1 calc R U P B 2
C37J C 0.3977(5) 0.0688(10) 0.5121(10) 0.249(6) Uiso 0.549(10) 1 d D U P B 2
H37E H 0.4025 0.0718 0.4890 0.298 Uiso 0.549(10) 1 calc R U P B 2
H37F H 0.4045 0.0962 0.5238 0.298 Uiso 0.549(10) 1 calc R U P B 2
C38J C 0.4018(4) -0.0185(9) 0.5167(8) 0.282(7) Uiso 0.549(10) 1 d D U P B 2
C39J C 0.4187(5) -0.0531(8) 0.5335(9) 0.289(7) Uiso 0.549(10) 1 d D U P B 2
H39J H 0.4092 -0.0765 0.5464 0.347 Uiso 0.549(10) 1 calc R U P B 2
C40J C 0.4356(6) -0.0227(11) 0.5554(7) 0.290(8) Uiso 0.549(10) 1 d D U P B 2
H40J H 0.4339 -0.0309 0.5789 0.348 Uiso 0.549(10) 1 calc R U P B 2
C41J C 0.4276(5) 0.0271(9) 0.5485(7) 0.286(7) Uiso 0.549(10) 1 d D U P B 2
C42J C 0.4374(6) -0.0774(12) 0.5102(11) 0.292(7) Uiso 0.549(10) 1 d D U P B 2
H42J H 0.4312 -0.1055 0.4982 0.350 Uiso 0.549(10) 1 calc R U P B 2
C43J C 0.4478(9) -0.0381(19) 0.4898(9) 0.293(7) Uiso 0.549(10) 1 d D U P B 2
H43J H 0.4445 -0.0329 0.4675 0.352 Uiso 0.549(10) 1 calc R U P B 2
C44J C 0.4623(8) -0.0121(14) 0.5087(13) 0.293(7) Uiso 0.549(10) 1 d D U P B 2
H44J H 0.4712 0.0150 0.5023 0.351 Uiso 0.549(10) 1 calc R U P B 2
C45J C 0.4622(5) -0.0334(13) 0.5423(11) 0.292(8) Uiso 0.549(10) 1 d D U P B 2
H45J H 0.4764 -0.0251 0.5568 0.351 Uiso 0.549(10) 1 calc R U P B 2
C46J C 0.4592(7) -0.0854(12) 0.5337(11) 0.293(8) Uiso 0.549(10) 1 d D U P B 2
H46E H 0.4546 -0.1050 0.5526 0.352 Uiso 0.549(10) 1 calc R U P B 2
H46F H 0.4740 -0.0986 0.5228 0.352 Uiso 0.549(10) 1 calc R U P B 2
N2G N 0.34175(19) 0.5443(4) 0.6632(2) 0.094(3) Uani 1 1 d D U . . .
N3G N 0.31475(18) 0.5230(3) 0.6137(2) 0.087(3) Uani 1 1 d D U . . .
N4G N 0.24678(16) 0.5284(3) 0.4981(2) 0.079(2) Uani 1 1 d D U . . .
N5G N 0.21093(17) 0.5110(3) 0.4584(2) 0.088(3) Uani 1 1 d D U . . .
O1G O 0.3923(6) 0.6735(10) 0.8219(5) 0.168(7) Uiso 0.539(8) 1 d D U P C 1
O2G O 0.4292(5) 0.6628(9) 0.7230(6) 0.225(11) Uiso 0.539(8) 1 d D U P C 1
N1G N 0.4098(3) 0.6575(6) 0.7723(5) 0.167(4) Uiso 0.539(8) 1 d D U P C 1
C1G C 0.3974(4) 0.6853(7) 0.7942(4) 0.175(5) Uiso 0.539(8) 1 d D U P C 1
C2G C 0.3926(4) 0.7323(7) 0.7787(5) 0.190(5) Uiso 0.539(8) 1 d D U P C 1
H2G H 0.3998 0.7582 0.7920 0.227 Uiso 0.539(8) 1 calc R U P C 1
C3G C 0.4055(4) 0.7290(7) 0.7450(6) 0.190(5) Uiso 0.539(8) 1 d D U P C 1
H3G H 0.4189 0.7531 0.7430 0.227 Uiso 0.539(8) 1 calc R U P C 1
C4G C 0.4162(4) 0.6803(7) 0.7440(5) 0.181(5) Uiso 0.539(8) 1 d D U P C 1
C5G C 0.3653(4) 0.7428(10) 0.7695(6) 0.194(5) Uiso 0.539(8) 1 d D U P C 1
H5G H 0.3547 0.7554 0.7872 0.233 Uiso 0.539(8) 1 calc R U P C 1
C6G C 0.3554(5) 0.7003(10) 0.7518(9) 0.194(6) Uiso 0.539(8) 1 d D U P C 1
H6G H 0.3435 0.6787 0.7599 0.232 Uiso 0.539(8) 1 calc R U P C 1
C7G C 0.3660(6) 0.6986(10) 0.7232(8) 0.193(6) Uiso 0.539(8) 1 d D U P C 1
H7G H 0.3630 0.6758 0.7068 0.231 Uiso 0.539(8) 1 calc R U P C 1
C8G C 0.3840(5) 0.7390(10) 0.7210(5) 0.193(6) Uiso 0.539(8) 1 d D U P C 1
H8G H 0.3889 0.7485 0.6986 0.232 Uiso 0.539(8) 1 calc R U P C 1
C9G C 0.3696(6) 0.7758(8) 0.7405(7) 0.196(6) Uiso 0.539(8) 1 d D U P C 1
H9GA H 0.3540 0.7857 0.7298 0.235 Uiso 0.539(8) 1 calc R U P C 1
H9GB H 0.3798 0.8035 0.7462 0.235 Uiso 0.539(8) 1 calc DR U P C 1
C10G C 0.4168(4) 0.6087(6) 0.7790(7) 0.158(5) Uiso 0.539(8) 1 d D U P C 1
H10Y H 0.4265 0.6072 0.7994 0.190 Uiso 0.539(8) 1 calc R U P C 1
H10Z H 0.4274 0.5968 0.7612 0.190 Uiso 0.539(8) 1 calc R U P C 1
C11G C 0.3937(4) 0.5776(8) 0.7820(4) 0.140(5) Uiso 0.539(8) 1 d D U P C 1
H11Y H 0.3987 0.5467 0.7908 0.169 Uiso 0.539(8) 1 calc R U P C 1
H11Z H 0.3822 0.5921 0.7977 0.169 Uiso 0.539(8) 1 calc R U P C 1
C12G C 0.3803(3) 0.5705(7) 0.7501(4) 0.127(4) Uiso 0.539(8) 1 d D U P C 1
C13G C 0.3551(3) 0.5788(9) 0.7478(4) 0.123(4) Uiso 0.539(8) 1 d D U P C 1
H13G H 0.3465 0.5907 0.7661 0.148 Uiso 0.539(8) 1 calc R U P C 1
C14G C 0.3422(3) 0.5700(8) 0.7195(4) 0.115(4) Uiso 0.539(8) 1 d D U P C 1
H14G H 0.3249 0.5754 0.7184 0.138 Uiso 0.539(8) 1 calc R U P C 1
C15G C 0.3549(3) 0.5531(7) 0.6925(3) 0.112(4) Uiso 0.539(8) 1 d D U P C 1
C16G C 0.3800(3) 0.5456(8) 0.6945(4) 0.115(4) Uiso 0.539(8) 1 d D U P C 1
H16G H 0.3887 0.5343 0.6761 0.138 Uiso 0.539(8) 1 calc R U P C 1
C17G C 0.3929(3) 0.5545(8) 0.7231(4) 0.122(4) Uiso 0.539(8) 1 d D U P C 1
H17G H 0.4103 0.5495 0.7241 0.146 Uiso 0.539(8) 1 calc R U P C 1
O1H O 0.3879(6) 0.6816(12) 0.8283(5) 0.168(8) Uiso 0.461(8) 1 d D U P C 2
O2H O 0.3810(6) 0.6943(11) 0.7185(5) 0.197(8) Uiso 0.461(8) 1 d D U P C 2
N1H N 0.3884(4) 0.6809(7) 0.7725(5) 0.178(4) Uiso 0.461(8) 1 d D U P C 2
C1H C 0.3795(4) 0.6946(7) 0.8024(5) 0.182(5) Uiso 0.461(8) 1 d D U P C 2
C2H C 0.3589(4) 0.7296(8) 0.7972(6) 0.192(5) Uiso 0.461(8) 1 d D U P C 2
H2H H 0.3435 0.7213 0.8093 0.231 Uiso 0.461(8) 1 calc R U P C 2
C3H C 0.3548(4) 0.7305(8) 0.7600(6) 0.195(5) Uiso 0.461(8) 1 d D U P C 2
H3H H 0.3381 0.7185 0.7535 0.234 Uiso 0.461(8) 1 calc R U P C 2
C4H C 0.3756(4) 0.7005(8) 0.7468(5) 0.191(5) Uiso 0.461(8) 1 d D U P C 2
C5H C 0.3678(6) 0.7807(8) 0.8042(5) 0.198(6) Uiso 0.461(8) 1 d D U P C 2
H5H H 0.3683 0.7902 0.8276 0.237 Uiso 0.461(8) 1 calc R U P C 2
C6H C 0.3915(5) 0.7867(10) 0.7859(7) 0.198(6) Uiso 0.461(8) 1 d D U P C 2
H6H H 0.4077 0.7878 0.7951 0.238 Uiso 0.461(8) 1 calc R U P C 2
C8H C 0.3582(5) 0.7839(8) 0.7516(6) 0.197(6) Uiso 0.461(8) 1 d D U P C 2
H8H H 0.3505 0.7950 0.7309 0.237 Uiso 0.461(8) 1 calc R U P C 2
C7H C 0.3860(5) 0.7900(10) 0.7546(7) 0.196(6) Uiso 0.461(8) 1 d D U P C 2
H7H H 0.3973 0.7952 0.7374 0.236 Uiso 0.461(8) 1 calc R U P C 2
C9H C 0.3496(6) 0.8078(10) 0.7826(8) 0.201(8) Uiso 0.461(8) 1 d D U P C 2
H9HA H 0.3321 0.8012 0.7878 0.242 Uiso 0.461(8) 1 calc R U P C 2
H9HB H 0.3527 0.8420 0.7827 0.242 Uiso 0.461(8) 1 calc R U P C 2
C10H C 0.4096(4) 0.6492(8) 0.7687(8) 0.167(5) Uiso 0.461(8) 1 d D U P C 2
H10U H 0.4221 0.6565 0.7855 0.201 Uiso 0.461(8) 1 calc R U P C 2
H10V H 0.4172 0.6549 0.7473 0.201 Uiso 0.461(8) 1 calc R U P C 2
C11H C 0.4026(5) 0.5976(8) 0.7712(6) 0.149(4) Uiso 0.461(8) 1 d D U P C 2
H11U H 0.4179 0.5786 0.7727 0.178 Uiso 0.461(8) 1 calc R U P C 2
H11V H 0.3929 0.5926 0.7913 0.178 Uiso 0.461(8) 1 calc R U P C 2
C12H C 0.3874(4) 0.5812(8) 0.7424(5) 0.129(4) Uiso 0.461(8) 1 d D U P C 2
C13H C 0.3633(4) 0.5662(10) 0.7473(4) 0.123(4) Uiso 0.461(8) 1 d D U P C 2
H13H H 0.3571 0.5645 0.7688 0.147 Uiso 0.461(8) 1 calc R U P C 2
C14H C 0.3482(4) 0.5537(9) 0.7216(5) 0.117(4) Uiso 0.461(8) 1 d D U P C 2
H14H H 0.3316 0.5442 0.7254 0.140 Uiso 0.461(8) 1 calc R U P C 2
C15H C 0.3573(4) 0.5552(7) 0.6902(4) 0.112(4) Uiso 0.461(8) 1 d D U P C 2
C16H C 0.3815(4) 0.5694(9) 0.6850(4) 0.117(4) Uiso 0.461(8) 1 d D U P C 2
H16H H 0.3879 0.5705 0.6636 0.140 Uiso 0.461(8) 1 calc R U P C 2
C17H C 0.3965(4) 0.5821(10) 0.7111(5) 0.123(5) Uiso 0.461(8) 1 d D U P C 2
H17H H 0.4132 0.5915 0.7074 0.147 Uiso 0.461(8) 1 calc R U P C 2
C18G C 0.3317(2) 0.5798(4) 0.6495(2) 0.099(4) Uani 1 1 d D U . . .
H18G H 0.3343 0.6109 0.6569 0.118 Uiso 1 1 calc R U . . .
C19G C 0.31614(17) 0.5688(3) 0.6218(2) 0.091(3) Uani 1 1 d D U . . .
C20G C 0.3032(2) 0.6019(3) 0.6040(2) 0.099(4) Uani 1 1 d D U . . .
H20G H 0.3047 0.6343 0.6090 0.119 Uiso 1 1 calc R U . . .
C21G C 0.2881(2) 0.5874(3) 0.5788(2) 0.092(3) Uani 1 1 d D U . . .
H21G H 0.2797 0.6099 0.5657 0.111 Uiso 1 1 calc R U . . .
C22G C 0.28508(17) 0.5400(3) 0.5727(2) 0.082(3) Uani 1 1 d D U . . .
C23G C 0.29937(19) 0.5084(4) 0.5900(2) 0.085(3) Uani 1 1 d D U . . .
H23G H 0.2983 0.4759 0.5850 0.102 Uiso 1 1 calc R U . . .
C24G C 0.2643(2) 0.5418(3) 0.5190(2) 0.078(3) Uani 1 1 d D U . . .
H24G H 0.2750 0.5668 0.5129 0.093 Uiso 1 1 calc R U . . .
C25G C 0.26782(17) 0.5213(3) 0.5487(2) 0.082(3) Uani 1 1 d D U . . .
C26G C 0.2520(2) 0.4845(4) 0.5571(2) 0.097(3) Uani 1 1 d D U . . .
H26G H 0.2543 0.4684 0.5770 0.116 Uiso 1 1 calc R U . . .
C27G C 0.2329(2) 0.4717(4) 0.5364(2) 0.104(4) Uani 1 1 d D U . . .
H27G H 0.2217 0.4474 0.5422 0.124 Uiso 1 1 calc R U . . .
C28G C 0.23045(17) 0.4951(3) 0.5071(2) 0.089(3) Uani 1 1 d D U . . .
C29G C 0.2105(2) 0.4858(4) 0.4844(2) 0.097(3) Uani 1 1 d D U . . .
H29G H 0.1980 0.4630 0.4884 0.116 Uiso 1 1 calc R U . . .
O3G O 0.0750(9) 0.5220(16) 0.4042(12) 0.372(17) Uiso 0.474(9) 1 d D U P D 1
O4G O 0.0879(8) 0.4066(16) 0.3299(11) 0.330(9) Uiso 0.474(9) 1 d D U P D 1
N6G N 0.0855(4) 0.4588(10) 0.3721(7) 0.300(8) Uiso 0.474(9) 1 d D U P D 1
C30G C 0.1905(4) 0.5049(10) 0.4368(5) 0.126(4) Uiso 0.474(9) 1 d D U P D 1
C31G C 0.1926(4) 0.4836(14) 0.4067(7) 0.133(5) Uiso 0.474(9) 1 d D U P D 1
H31G H 0.2081 0.4714 0.4000 0.160 Uiso 0.474(9) 1 calc R U P D 1
C32G C 0.1721(4) 0.4799(13) 0.3866(6) 0.143(5) Uiso 0.474(9) 1 d D U P D 1
H32G H 0.1737 0.4651 0.3660 0.172 Uiso 0.474(9) 1 calc R U P D 1
C33G C 0.1493(4) 0.4975(10) 0.3958(6) 0.157(5) Uiso 0.474(9) 1 d D U P D 1
C34G C 0.1472(4) 0.5185(15) 0.4259(7) 0.145(5) Uiso 0.474(9) 1 d D U P D 1
H34G H 0.1317 0.5306 0.4326 0.174 Uiso 0.474(9) 1 calc R U P D 1
C35G C 0.1675(5) 0.5222(15) 0.4463(7) 0.134(5) Uiso 0.474(9) 1 d D U P D 1
H35G H 0.1657 0.5365 0.4670 0.160 Uiso 0.474(9) 1 calc R U P D 1
C36G C 0.1273(5) 0.4930(13) 0.3732(8) 0.182(6) Uiso 0.474(9) 1 d D U P D 1
H36S H 0.1331 0.4880 0.3508 0.219 Uiso 0.474(9) 1 calc R U P D 1
H36T H 0.1174 0.5223 0.3737 0.219 Uiso 0.474(9) 1 calc R U P D 1
C37G C 0.1110(5) 0.4517(12) 0.3838(10) 0.228(6) Uiso 0.474(9) 1 d D U P D 1
H37S H 0.1177 0.4222 0.3747 0.274 Uiso 0.474(9) 1 calc R U P D 1
H37T H 0.1112 0.4492 0.4077 0.274 Uiso 0.474(9) 1 calc R U P D 1
C38G C 0.0695(6) 0.4915(12) 0.3847(7) 0.328(9) Uiso 0.474(9) 1 d D U P D 1
C39G C 0.0447(5) 0.4866(14) 0.3675(8) 0.339(9) Uiso 0.474(9) 1 d D U P D 1
H39G H 0.0310 0.4760 0.3821 0.407 Uiso 0.474(9) 1 calc R U P D 1
C40G C 0.0500(6) 0.4522(11) 0.3394(10) 0.337(8) Uiso 0.474(9) 1 d D U P D 1
H40G H 0.0376 0.4262 0.3380 0.405 Uiso 0.474(9) 1 calc R U P D 1
C41G C 0.0761(5) 0.4348(10) 0.3459(8) 0.327(8) Uiso 0.474(9) 1 d D U P D 1
C42G C 0.0388(8) 0.5341(13) 0.3492(9) 0.349(10) Uiso 0.474(9) 1 d D U P D 1
H42G H 0.0291 0.5583 0.3614 0.419 Uiso 0.474(9) 1 calc R U P D 1
C43G C 0.0645(8) 0.5479(14) 0.3377(10) 0.351(11) Uiso 0.474(9) 1 d D U P D 1
H43G H 0.0742 0.5733 0.3457 0.421 Uiso 0.474(9) 1 calc R U P D 1
C44G C 0.0709(6) 0.5182(17) 0.3146(12) 0.345(10) Uiso 0.474(9) 1 d D U P D 1
H44G H 0.0863 0.5178 0.3035 0.414 Uiso 0.474(9) 1 calc R U P D 1
C45G C 0.0496(8) 0.4851(13) 0.3088(8) 0.344(9) Uiso 0.474(9) 1 d D U P D 1
H45G H 0.0489 0.4693 0.2872 0.412 Uiso 0.474(9) 1 calc R U P D 1
C46G C 0.0272(5) 0.5153(13) 0.3180(10) 0.350(11) Uiso 0.474(9) 1 d D U P D 1
H46S H 0.0238 0.5402 0.3019 0.420 Uiso 0.474(9) 1 calc R U P D 1
H46T H 0.0121 0.4965 0.3219 0.420 Uiso 0.474(9) 1 calc R U P D 1
O3H O 0.0728(6) 0.3992(18) 0.3802(8) 0.335(11) Uiso 0.526(9) 1 d D U P D 2
O4H O 0.1390(6) 0.3911(17) 0.3122(9) 0.330(16) Uiso 0.526(9) 1 d D U P D 2
N6H N 0.1091(5) 0.3967(9) 0.3513(6) 0.299(8) Uiso 0.526(9) 1 d D U P D 2
C30H C 0.1912(4) 0.5028(9) 0.4361(5) 0.125(4) Uiso 0.526(9) 1 d D U P D 2
C31H C 0.1959(4) 0.4777(12) 0.4079(6) 0.133(5) Uiso 0.526(9) 1 d D U P D 2
H31H H 0.2123 0.4679 0.4030 0.160 Uiso 0.526(9) 1 calc R U P D 2
C32H C 0.1766(4) 0.4670(12) 0.3869(6) 0.144(5) Uiso 0.526(9) 1 d D U P D 2
H32H H 0.1798 0.4498 0.3676 0.172 Uiso 0.526(9) 1 calc R U P D 2
C33H C 0.1525(4) 0.4810(9) 0.3936(6) 0.157(5) Uiso 0.526(9) 1 d D U P D 2
C34H C 0.1482(4) 0.5068(13) 0.4214(7) 0.145(5) Uiso 0.526(9) 1 d D U P D 2
H34H H 0.1318 0.5173 0.4260 0.174 Uiso 0.526(9) 1 calc R U P D 2
C35H C 0.1673(4) 0.5177(13) 0.4426(7) 0.134(5) Uiso 0.526(9) 1 d D U P D 2
H35H H 0.1640 0.5353 0.4616 0.160 Uiso 0.526(9) 1 calc R U P D 2
C36H C 0.1312(5) 0.4661(11) 0.3719(8) 0.191(6) Uiso 0.526(9) 1 d D U P D 2
H36G H 0.1355 0.4720 0.3489 0.229 Uiso 0.526(9) 1 calc R U P D 2
H36H H 0.1162 0.4845 0.3772 0.229 Uiso 0.526(9) 1 calc R U P D 2
C37H C 0.1261(7) 0.4134(11) 0.3770(8) 0.239(7) Uiso 0.526(9) 1 d D U P D 2
H37G H 0.1418 0.3956 0.3762 0.287 Uiso 0.526(9) 1 calc R U P D 2
H37H H 0.1185 0.4084 0.3985 0.287 Uiso 0.526(9) 1 calc R U P D 2
C38H C 0.0840(5) 0.3911(11) 0.3551(7) 0.322(8) Uiso 0.526(9) 1 d D U P D 2
C39H C 0.0731(6) 0.3747(14) 0.3232(8) 0.331(8) Uiso 0.526(9) 1 d D U P D 2
H39H H 0.0646 0.3437 0.3256 0.397 Uiso 0.526(9) 1 calc R U P D 2
C40H C 0.0956(6) 0.3713(13) 0.3001(8) 0.332(9) Uiso 0.526(9) 1 d D U P D 2
H40H H 0.0979 0.3386 0.2919 0.398 Uiso 0.526(9) 1 calc R U P D 2
C41H C 0.1174(5) 0.3868(11) 0.3205(7) 0.319(9) Uiso 0.526(9) 1 d D U P D 2
C42H C 0.0561(6) 0.411(2) 0.3059(9) 0.339(9) Uiso 0.526(9) 1 d D U P D 2
H42H H 0.0384 0.4116 0.3131 0.407 Uiso 0.526(9) 1 calc R U P D 2
C43H C 0.0694(12) 0.4575(14) 0.3062(13) 0.339(8) Uiso 0.526(9) 1 d D U P D 2
H43H H 0.0649 0.4842 0.3186 0.407 Uiso 0.526(9) 1 calc R U P D 2
C44H C 0.0884(10) 0.4544(16) 0.2862(14) 0.341(10) Uiso 0.526(9) 1 d D U P D 2
H44H H 0.0999 0.4786 0.2815 0.410 Uiso 0.526(9) 1 calc R U P D 2
C45H C 0.0885(7) 0.406(2) 0.2721(7) 0.341(10) Uiso 0.526(9) 1 d D U P D 2
H45H H 0.0979 0.4015 0.2514 0.409 Uiso 0.526(9) 1 calc R U P D 2
C46H C 0.0604(8) 0.3966(19) 0.2703(9) 0.346(10) Uiso 0.526(9) 1 d D U P D 2
H46G H 0.0563 0.3634 0.2660 0.415 Uiso 0.526(9) 1 calc R U P D 2
H46H H 0.0519 0.4173 0.2546 0.415 Uiso 0.526(9) 1 calc R U P D 2
As1 As 0.33688(3) 0.48723(5) 0.49645(3) 0.0897(5) Uani 1 1 d D . . . .
F1 F 0.3344(3) 0.4987(6) 0.5361(2) 0.136(6) Uani 0.539(9) 1 d D U P E 1
F2 F 0.3403(3) 0.4724(6) 0.4559(2) 0.149(6) Uani 0.539(9) 1 d D U P E 1
F3 F 0.3212(3) 0.4357(4) 0.5019(4) 0.154(6) Uani 0.539(9) 1 d D U P E 1
F4 F 0.3641(2) 0.4569(5) 0.5039(3) 0.148(6) Uani 0.539(9) 1 d D U P E 1
F5 F 0.3538(3) 0.5351(4) 0.4898(4) 0.144(6) Uani 0.539(9) 1 d D U P E 1
F6 F 0.31038(19) 0.5132(5) 0.4877(3) 0.116(4) Uani 0.539(9) 1 d D U P E 1
F1' F 0.3400(5) 0.4811(8) 0.5367(3) 0.128(7) Uani 0.461(9) 1 d D U P E 2
F2' F 0.3318(4) 0.4956(8) 0.4550(3) 0.140(6) Uani 0.461(9) 1 d D U P E 2
F3' F 0.3075(3) 0.4657(9) 0.5005(6) 0.157(6) Uani 0.461(9) 1 d D U P E 2
F4' F 0.3454(4) 0.4331(4) 0.4863(5) 0.126(5) Uani 0.461(9) 1 d D U P E 2
F5' F 0.3636(3) 0.5141(7) 0.4900(5) 0.130(6) Uani 0.461(9) 1 d D U P E 2
F6' F 0.3238(4) 0.5414(5) 0.5019(5) 0.150(6) Uani 0.461(9) 1 d D U P E 2
As2 As 0.24816(3) 0.70636(5) 0.56135(3) 0.1035(6) Uani 1 1 d . . . . .
F7 F 0.23320(19) 0.6690(3) 0.58625(19) 0.125(3) Uani 1 1 d . . . . .
F8 F 0.26360(17) 0.7441(3) 0.5362(2) 0.127(3) Uani 1 1 d . . . . .
F9 F 0.25783(18) 0.6600(3) 0.53777(17) 0.120(3) Uani 1 1 d . . . . .
F10 F 0.23829(17) 0.7524(3) 0.58444(18) 0.114(3) Uani 1 1 d . . . . .
F11 F 0.27441(17) 0.7002(3) 0.5847(2) 0.121(3) Uani 1 1 d . . . . .
F12 F 0.22245(16) 0.7122(3) 0.53677(18) 0.111(2) Uani 1 1 d . . . . .
As3 As 0.48434(4) 0.51786(9) 0.56415(5) 0.1503(8) Uani 1 1 d . . . . .
F19 F 0.4683(2) 0.4757(4) 0.5853(3) 0.168(4) Uani 1 1 d . . . . .
F20 F 0.4988(2) 0.5580(4) 0.5415(3) 0.178(4) Uani 1 1 d . . . . .
F21 F 0.4952(3) 0.4759(5) 0.5392(4) 0.210(6) Uani 1 1 d . . . . .
F22 F 0.4726(3) 0.5567(6) 0.5895(4) 0.217(6) Uani 1 1 d . . . . .
F23 F 0.4581(2) 0.5231(6) 0.5398(3) 0.213(6) Uani 1 1 d . . . . .
F24 F 0.5098(2) 0.5098(5) 0.5873(3) 0.192(5) Uani 1 1 d . . . . .
As4 As 0.40816(7) 0.80306(12) 0.56448(10) 0.2138(14) Uani 1 1 d D . . . .
F25 F 0.4211(7) 0.8189(15) 0.5274(7) 0.283(13) Uiso 0.530(16) 1 d D U P F 1
F26 F 0.3941(6) 0.7818(13) 0.5995(6) 0.250(11) Uiso 0.530(16) 1 d D U P F 1
F27 F 0.4226(5) 0.7498(8) 0.5559(8) 0.243(11) Uiso 0.530(16) 1 d D U P F 1
F28 F 0.3933(6) 0.8548(9) 0.5744(8) 0.238(11) Uiso 0.530(16) 1 d D U P F 1
F29 F 0.3850(4) 0.7829(8) 0.5389(7) 0.181(8) Uiso 0.530(16) 1 d D U P F 1
F30 F 0.4338(5) 0.8226(11) 0.5856(10) 0.265(12) Uiso 0.530(16) 1 d D U P F 1
F25' F 0.4079(8) 0.7877(14) 0.5239(5) 0.254(11) Uiso 0.470(16) 1 d D U P F 2
F26' F 0.4066(7) 0.8155(15) 0.6054(4) 0.266(11) Uiso 0.470(16) 1 d D U P F 2
F27' F 0.4179(5) 0.7455(7) 0.5718(9) 0.222(12) Uiso 0.470(16) 1 d D U P F 2
F28' F 0.4004(5) 0.8615(7) 0.5581(8) 0.193(11) Uiso 0.470(16) 1 d D U P F 2
F29' F 0.3786(3) 0.7798(9) 0.5624(8) 0.183(9) Uiso 0.470(16) 1 d D U P F 2
F30' F 0.4387(4) 0.8222(12) 0.5615(12) 0.270(13) Uiso 0.470(16) 1 d D U P F 2
As5 As 0.24292(6) 0.33572(10) 0.54321(8) 0.1936(11) Uani 1 1 d D . . . .
F31 F 0.2399(5) 0.3040(8) 0.5090(5) 0.172(11) Uiso 0.503(13) 1 d D U P G 1
F32 F 0.2454(6) 0.3606(9) 0.5797(5) 0.203(9) Uiso 0.503(13) 1 d D U P G 1
F33 F 0.2266(4) 0.2882(5) 0.5633(4) 0.128(6) Uiso 0.503(13) 1 d D U P G 1
F34 F 0.2617(4) 0.3748(7) 0.5325(7) 0.194(8) Uiso 0.503(13) 1 d D U P G 1
F35 F 0.2676(4) 0.3009(9) 0.5508(7) 0.191(9) Uiso 0.503(13) 1 d D U P G 1
F36 F 0.2144(3) 0.3609(7) 0.5409(7) 0.154(8) Uiso 0.503(13) 1 d D U P G 1
F31' F 0.2324(4) 0.3054(7) 0.5115(4) 0.140(8) Uiso 0.497(13) 1 d D U P G 2
F32' F 0.2585(5) 0.3797(8) 0.5640(7) 0.208(10) Uiso 0.497(13) 1 d D U P G 2
F33' F 0.2460(6) 0.2984(8) 0.5705(5) 0.202(8) Uiso 0.497(13) 1 d D U P G 2
F34' F 0.2486(3) 0.3820(5) 0.5130(4) 0.110(6) Uiso 0.497(13) 1 d D U P G 2
F35' F 0.2725(3) 0.3222(9) 0.5310(7) 0.187(9) Uiso 0.497(13) 1 d D U P G 2
F36' F 0.2179(4) 0.3613(8) 0.5570(7) 0.174(9) Uiso 0.497(13) 1 d D U P G 2
As6 As 0.30075(7) 0.64442(10) 0.81177(7) 0.1674(12) Uani 0.8 1 d D . P . .
F37 F 0.3037(2) 0.6278(5) 0.7723(3) 0.166(5) Uiso 0.8 1 d D . P H .
F40 F 0.3003(3) 0.6586(6) 0.8518(4) 0.200(6) Uiso 0.8 1 d D . P H .
F38 F 0.2975(4) 0.5850(5) 0.8200(4) 0.158(6) Uiso 0.6 1 d D U P H 1
F39 F 0.2689(3) 0.6506(11) 0.8100(6) 0.210(9) Uiso 0.6 1 d D U P H 1
F41 F 0.3028(5) 0.7036(5) 0.8015(5) 0.180(8) Uiso 0.6 1 d D U P H 1
F42 F 0.3332(2) 0.6359(7) 0.8155(4) 0.151(6) Uiso 0.6 1 d D U P H 1
F38' F 0.2779(6) 0.6031(12) 0.8229(10) 0.121(13) Uiso 0.2 1 d D U P H 2
F42' F 0.3214(9) 0.5987(15) 0.8221(6) 0.21(2) Uiso 0.2 1 d D U P H 2
F39' F 0.2754(7) 0.6833(14) 0.8075(9) 0.19(2) Uiso 0.2 1 d D U P H 2
F41' F 0.3181(7) 0.6959(10) 0.8073(9) 0.100(11) Uiso 0.2 1 d D U P H 2
As7 As 0.28458(5) 0.62024(8) 0.32417(5) 0.1463(8) Uani 1 1 d D . . . .
F43 F 0.2842(3) 0.6111(8) 0.3658(3) 0.145(6) Uiso 0.571(11) 1 d D U P I 1
F44 F 0.2830(4) 0.6267(8) 0.2835(3) 0.168(7) Uiso 0.571(11) 1 d D U P I 1
F45 F 0.2532(2) 0.6311(8) 0.3251(5) 0.166(6) Uiso 0.571(11) 1 d D U P I 1
F46 F 0.2949(5) 0.6749(6) 0.3286(6) 0.202(8) Uiso 0.571(11) 1 d D U P I 1
F47 F 0.2741(4) 0.5616(5) 0.3193(5) 0.156(6) Uiso 0.571(11) 1 d D U P I 1
F48 F 0.3143(3) 0.5975(8) 0.3229(5) 0.175(7) Uiso 0.571(11) 1 d D U P I 1
F43' F 0.2762(5) 0.6348(10) 0.3625(4) 0.177(9) Uiso 0.429(11) 1 d D U P I 2
F44' F 0.2959(5) 0.6115(8) 0.2856(4) 0.147(8) Uiso 0.429(11) 1 d D U P I 2
F45' F 0.2567(3) 0.5985(11) 0.3141(6) 0.172(9) Uiso 0.429(11) 1 d D U P I 2
F46' F 0.2790(6) 0.6772(6) 0.3125(8) 0.197(9) Uiso 0.429(11) 1 d D U P I 2
F47' F 0.2940(5) 0.5646(6) 0.3332(6) 0.168(8) Uiso 0.429(11) 1 d D U P I 2
F48' F 0.3145(3) 0.6422(9) 0.3346(5) 0.154(8) Uiso 0.429(11) 1 d D U P I 2
N1S N 0.3264(4) 0.6520(7) 0.5348(5) 0.196(8) Uiso 1 1 d D U . . .
C1S C 0.3249(4) 0.6927(8) 0.5359(6) 0.171(8) Uiso 1 1 d D U . . .
C2S C 0.3235(4) 0.7430(7) 0.5336(5) 0.161(7) Uiso 1 1 d D U . . .
H2S1 H 0.3259 0.7565 0.5552 0.241 Uiso 1 1 d R U . . .
H2S2 H 0.3361 0.7551 0.5189 0.241 Uiso 1 1 d R U . . .
H2S3 H 0.3070 0.7516 0.5255 0.241 Uiso 1 1 d R U . . .
N3S N 0.4653(6) 0.3812(15) 0.5291(10) 0.197(15) Uiso 0.5 1 d D U P . .
C5S C 0.4475(7) 0.4021(17) 0.5373(11) 0.182(17) Uiso 0.5 1 d D U P . .
C6S C 0.4237(6) 0.4251(8) 0.5337(8) 0.167(15) Uiso 0.5 1 d D U P . .
H6SA H 0.4197 0.4377 0.5552 0.250 Uiso 0.5 1 d R U P . .
H6SB H 0.4239 0.4507 0.5179 0.250 Uiso 0.5 1 d R U P . .
H6SC H 0.4111 0.4020 0.5274 0.250 Uiso 0.5 1 d R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 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 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3435 0.8063 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.1095 1.9130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0168 0.0099 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N5C Fe1 N2D 99.1(4) . .
N5C Fe1 N5F 97.4(4) . .
N2D Fe1 N5F 96.8(4) . .
N5C Fe1 N4F 174.8(4) . .
N2D Fe1 N4F 86.0(4) . .
N5F Fe1 N4F 80.9(4) . .
N5C Fe1 N4C 81.0(4) . .
N2D Fe1 N4C 176.0(4) . .
N5F Fe1 N4C 87.1(4) . .
N4F Fe1 N4C 94.0(4) . .
N5C Fe1 N3D 88.8(4) . .
N2D Fe1 N3D 81.0(4) . .
N5F Fe1 N3D 173.7(4) . .
N4F Fe1 N3D 93.1(4) . .
N4C Fe1 N3D 95.1(4) . .
N5D Fe2 N5E 94.5(4) . .
N5D Fe2 N5B 97.6(4) . .
N5E Fe2 N5B 97.0(4) . .
N5D Fe2 N4E 87.0(4) . .
N5E Fe2 N4E 81.2(4) . .
N5B Fe2 N4E 175.2(4) . .
N5D Fe2 N4B 174.1(4) . .
N5E Fe2 N4B 91.3(4) . .
N5B Fe2 N4B 81.2(4) . .
N4E Fe2 N4B 94.4(4) . .
N5D Fe2 N4D 81.2(4) . .
N5E Fe2 N4D 173.2(4) . .
N5B Fe2 N4D 88.8(4) . .
N4E Fe2 N4D 93.3(3) . .
N4B Fe2 N4D 93.1(4) . .
N2E Fe3 N3E 81.5(4) . .
N2E Fe3 N3G 173.8(4) . .
N3E Fe3 N3G 92.3(4) . .
N2E Fe3 N2G 98.3(4) . .
N3E Fe3 N2G 87.0(4) . .
N3G Fe3 N2G 80.8(4) . .
N2E Fe3 N3C 87.3(4) . .
N3E Fe3 N3C 92.3(4) . .
N3G Fe3 N3C 93.4(3) . .
N2G Fe3 N3C 174.2(4) . .
N2E Fe3 N2C 97.6(4) . .
N3E Fe3 N2C 173.6(4) . .
N3G Fe3 N2C 88.6(4) . .
N2G Fe3 N2C 99.3(4) . .
N3C Fe3 N2C 81.3(4) . .
N5G Fe4 N2B 96.6(4) . .
N5G Fe4 N2F 96.6(4) . .
N2B Fe4 N2F 95.0(4) . .
N5G Fe4 N4G 81.2(4) . .
N2B Fe4 N4G 89.1(4) . .
N2F Fe4 N4G 175.5(3) . .
N5G Fe4 N3F 90.2(4) . .
N2B Fe4 N3F 172.6(4) . .
N2F Fe4 N3F 81.3(3) . .
N4G Fe4 N3F 94.8(3) . .
N5G Fe4 N3B 174.7(3) . .
N2B Fe4 N3B 81.1(3) . .
N2F Fe4 N3B 88.4(4) . .
N4G Fe4 N3B 94.0(3) . .
N3F Fe4 N3B 92.4(3) . .
C4B N1B C1B 112.8(6) . .
C4B N1B C10B 124.3(8) . .
C1B N1B C10B 122.9(8) . .
C18B N2B C15B 116.3(8) . .
C18B N2B Fe4 116.3(7) . .
C15B N2B Fe4 127.2(7) . .
C23B N3B C19B 119.3(8) . .
C23B N3B Fe4 129.6(6) . .
C19B N3B Fe4 111.2(6) . .
C24B N4B C28B 119.8(8) . .
C24B N4B Fe2 129.4(7) . .
C28B N4B Fe2 110.8(6) . .
C29B N5B C30B 116.1(9) . .
C29B N5B Fe2 115.3(7) . .
C30B N5B Fe2 128.6(8) . .
C41B N6B C38B 113.6(7) . .
C41B N6B C37B 125.9(10) . .
C38B N6B C37B 120.6(10) . .
O1B C1B N1B 122.8(8) . .
O1B C1B C2B 128.4(8) . .
N1B C1B C2B 108.7(6) . .
C1B C2B C3B 104.6(6) . .
C1B C2B C5B 119.2(9) . .
C3B C2B C5B 103.3(8) . .
C1B C2B H2B 109.7 . .
C3B C2B H2B 109.7 . .
C5B C2B H2B 109.7 . .
C4B C3B C8B 118.3(9) . .
C4B C3B C2B 104.7(6) . .
C8B C3B C2B 102.6(8) . .
C4B C3B H3B 110.2 . .
C8B C3B H3B 110.2 . .
C2B C3B H3B 110.2 . .
O2B C4B N1B 123.2(9) . .
O2B C4B C3B 128.5(9) . .
N1B C4B C3B 108.2(6) . .
C6B C5B C9B 99.8(9) . .
C6B C5B C2B 106.6(9) . .
C9B C5B C2B 99.9(9) . .
C6B C5B H5B 116.0 . .
C9B C5B H5B 116.0 . .
C2B C5B H5B 116.0 . .
C7B C6B C5B 107.6(9) . .
C7B C6B H6B 126.2 . .
C5B C6B H6B 126.2 . .
C6B C7B C8B 108.0(9) . .
C6B C7B H7B 126.0 . .
C8B C7B H7B 126.0 . .
C7B C8B C3B 106.9(9) . .
C7B C8B C9B 99.5(9) . .
C3B C8B C9B 100.5(9) . .
C7B C8B H8B 115.9 . .
C3B C8B H8B 115.9 . .
C9B C8B H8B 115.9 . .
C5B C9B C8B 93.4(8) . .
C5B C9B H9BA 113.0 . .
C8B C9B H9BA 113.0 . .
C5B C9B H9BB 113.0 . .
C8B C9B H9BB 113.0 . .
H9BA C9B H9BB 110.4 . .
N1B C10B C11B 113.1(9) . .
N1B C10B H10A 109.0 . .
C11B C10B H10A 109.0 . .
N1B C10B H10B 109.0 . .
C11B C10B H10B 109.0 . .
H10A C10B H10B 107.8 . .
C12B C11B C10B 113.3(9) . .
C12B C11B H11A 108.9 . .
C10B C11B H11A 108.9 . .
C12B C11B H11B 108.9 . .
C10B C11B H11B 108.9 . .
H11A C11B H11B 107.7 . .
C13B C12B C17B 117.2(8) . .
C13B C12B C11B 121.2(9) . .
C17B C12B C11B 121.6(9) . .
C12B C13B C14B 121.8(9) . .
C12B C13B H13B 119.1 . .
C14B C13B H13B 119.1 . .
C13B C14B C15B 120.2(8) . .
C13B C14B H14B 119.9 . .
C15B C14B H14B 119.9 . .
C16B C15B C14B 118.5(8) . .
C16B C15B N2B 121.8(8) . .
C14B C15B N2B 119.7(8) . .
C15B C16B C17B 120.3(8) . .
C15B C16B H16B 119.9 . .
C17B C16B H16B 119.9 . .
C12B C17B C16B 122.0(9) . .
C12B C17B H17B 119.0 . .
C16B C17B H17B 119.0 . .
N2B C18B C19B 115.1(8) . .
N2B C18B H18B 122.4 . .
C19B C18B H18B 122.4 . .
N3B C19B C20B 120.9(7) . .
N3B C19B C18B 116.3(7) . .
C20B C19B C18B 122.7(7) . .
C19B C20B C21B 118.9(7) . .
C19B C20B H20B 120.6 . .
C21B C20B H20B 120.6 . .
C22B C21B C20B 120.6(8) . .
C22B C21B H21B 119.7 . .
C20B C21B H21B 119.7 . .
C21B C22B C23B 117.5(8) . .
C21B C22B C25B 121.3(8) . .
C23B C22B C25B 121.2(8) . .
N3B C23B C22B 122.7(9) . .
N3B C23B H23B 118.7 . .
C22B C23B H23B 118.7 . .
N4B C24B C25B 123.8(10) . .
N4B C24B H24B 118.1 . .
C25B C24B H24B 118.1 . .
C24B C25B C26B 116.8(8) . .
C24B C25B C22B 123.5(8) . .
C26B C25B C22B 118.8(8) . .
C27B C26B C25B 119.9(8) . .
C27B C26B H26B 120.1 . .
C25B C26B H26B 120.1 . .
C26B C27B C28B 119.9(8) . .
C26B C27B H27B 120.0 . .
C28B C27B H27B 120.0 . .
N4B C28B C27B 119.6(7) . .
N4B C28B C29B 116.0(8) . .
C27B C28B C29B 124.3(8) . .
N5B C29B C28B 115.4(9) . .
N5B C29B H29B 122.3 . .
C28B C29B H29B 122.3 . .
C31B C30B C35B 119.3(8) . .
C31B C30B N5B 122.1(9) . .
C35B C30B N5B 118.6(9) . .
C30B C31B C32B 120.3(9) . .
C30B C31B H31B 119.8 . .
C32B C31B H31B 119.8 . .
C33B C32B C31B 120.6(9) . .
C33B C32B H32B 119.7 . .
C31B C32B H32B 119.7 . .
C32B C33B C34B 118.8(8) . .
C32B C33B C36B 121.5(11) . .
C34B C33B C36B 119.6(10) . .
C35B C34B C33B 120.6(9) . .
C35B C34B H34B 119.7 . .
C33B C34B H34B 119.7 . .
C30B C35B C34B 120.2(9) . .
C30B C35B H35B 119.9 . .
C34B C35B H35B 119.9 . .
C33B C36B C37B 108.9(11) . .
C33B C36B H36Y 109.9 . .
C37B C36B H36Y 109.9 . .
C33B C36B H36Z 109.9 . .
C37B C36B H36Z 109.9 . .
H36Y C36B H36Z 108.3 . .
N6B C37B C36B 108.8(11) . .
N6B C37B H37Y 109.9 . .
C36B C37B H37Y 109.9 . .
N6B C37B H37Z 109.9 . .
C36B C37B H37Z 109.9 . .
H37Y C37B H37Z 108.3 . .
O3B C38B N6B 122.9(11) . .
O3B C38B C39B 128.8(11) . .
N6B C38B C39B 108.1(7) . .
C38B C39B C40B 105.0(7) . .
C38B C39B C42B 112.1(11) . .
C40B C39B C42B 104.0(9) . .
C38B C39B H39B 111.8 . .
C40B C39B H39B 111.8 . .
C42B C39B H39B 111.8 . .
C41B C40B C39B 104.4(7) . .
C41B C40B C45B 114.4(11) . .
C39B C40B C45B 102.4(9) . .
C41B C40B H40B 111.6 . .
C39B C40B H40B 111.6 . .
C45B C40B H40B 111.6 . .
O4B C41B N6B 123.1(11) . .
O4B C41B C40B 128.3(11) . .
N6B C41B C40B 108.5(7) . .
C43B C42B C46B 100.2(10) . .
C43B C42B C39B 105.6(10) . .
C46B C42B C39B 98.7(11) . .
C43B C42B H42B 116.6 . .
C46B C42B H42B 116.6 . .
C39B C42B H42B 116.6 . .
C44B C43B C42B 108.2(10) . .
C44B C43B H43B 125.9 . .
C42B C43B H43B 125.9 . .
C43B C44B C45B 107.7(10) . .
C43B C44B H44B 126.1 . .
C45B C44B H44B 126.1 . .
C44B C45B C46B 100.2(10) . .
C44B C45B C40B 105.9(11) . .
C46B C45B C40B 99.7(11) . .
C44B C45B H45B 116.2 . .
C46B C45B H45B 116.2 . .
C40B C45B H45B 116.2 . .
C45B C46B C42B 94.5(9) . .
C45B C46B H46Y 112.8 . .
C42B C46B H46Y 112.8 . .
C45B C46B H46Z 112.8 . .
C42B C46B H46Z 112.8 . .
H46Y C46B H46Z 110.3 . .
C1C N1C C4C 113.2(6) . .
C1C N1C C10C 126.6(9) . .
C4C N1C C10C 120.1(9) . .
C18C N2C C15C 117.6(10) . .
C18C N2C Fe3 115.2(7) . .
C15C N2C Fe3 127.1(8) . .
C23C N3C C19C 119.6(9) . .
C23C N3C Fe3 128.4(7) . .
C19C N3C Fe3 112.1(6) . .
C24C N4C C28C 119.8(9) . .
C24C N4C Fe1 129.0(8) . .
C28C N4C Fe1 111.1(6) . .
C29C N5C C30C 115.1(10) . .
C29C N5C Fe1 117.5(8) . .
C30C N5C Fe1 127.3(9) . .
O1C C1C N1C 125.8(10) . .
O1C C1C C2C 125.6(10) . .
N1C C1C C2C 108.5(6) . .
C1C C2C C3C 104.5(7) . .
C1C C2C C5C 110.7(10) . .
C3C C2C C5C 102.5(9) . .
C1C C2C H2C 112.8 . .
C3C C2C H2C 112.8 . .
C5C C2C H2C 112.8 . .
C4C C3C C2C 104.9(7) . .
C4C C3C C8C 113.3(11) . .
C2C C3C C8C 103.4(9) . .
C4C C3C H3C 111.6 . .
C2C C3C H3C 111.6 . .
C8C C3C H3C 111.6 . .
O2C C4C N1C 122.1(10) . .
O2C C4C C3C 129.3(10) . .
N1C C4C C3C 108.5(7) . .
C6C C5C C9C 100.3(10) . .
C6C C5C C2C 106.5(11) . .
C9C C5C C2C 99.9(11) . .
C6C C5C H5C 115.9 . .
C9C C5C H5C 115.9 . .
C2C C5C H5C 115.9 . .
C7C C6C C5C 107.8(10) . .
C7C C6C H6C 126.1 . .
C5C C6C H6C 126.1 . .
C6C C7C C8C 107.6(10) . .
C6C C7C H7C 126.2 . .
C8C C7C H7C 126.2 . .
C7C C8C C9C 100.2(10) . .
C7C C8C C3C 106.5(10) . .
C9C C8C C3C 99.4(11) . .
C7C C8C H8C 116.1 . .
C9C C8C H8C 116.1 . .
C3C C8C H8C 116.1 . .
C8C C9C C5C 93.7(9) . .
C8C C9C H9CA 113.0 . .
C5C C9C H9CA 113.0 . .
C8C C9C H9CB 113.0 . .
C5C C9C H9CB 113.0 . .
H9CA C9C H9CB 110.4 . .
N1C C10C C11C 115.5(11) . .
N1C C10C H10C 108.4 . .
C11C C10C H10C 108.4 . .
N1C C10C H10D 108.4 . .
C11C C10C H10D 108.4 . .
H10C C10C H10D 107.5 . .
C12C C11C C10C 112.9(11) . .
C12C C11C H11C 109.0 . .
C10C C11C H11C 109.0 . .
C12C C11C H11D 109.0 . .
C10C C11C H11D 109.0 . .
H11C C11C H11D 107.8 . .
C13C C12C C17C 118.4(8) . .
C13C C12C C11C 120.4(10) . .
C17C C12C C11C 121.1(10) . .
C12C C13C C14C 121.5(9) . .
C12C C13C H13C 119.2 . .
C14C C13C H13C 119.2 . .
C13C C14C C15C 119.8(9) . .
C13C C14C H14C 120.1 . .
C15C C14C H14C 120.1 . .
C14C C15C C16C 118.8(8) . .
C14C C15C N2C 120.2(9) . .
C16C C15C N2C 121.0(9) . .
C17C C16C C15C 120.7(8) . .
C17C C16C H16C 119.7 . .
C15C C16C H16C 119.7 . .
C12C C17C C16C 120.7(9) . .
C12C C17C H17C 119.6 . .
C16C C17C H17C 119.6 . .
N2C C18C C19C 114.9(9) . .
N2C C18C H18C 122.6 . .
C19C C18C H18C 122.6 . .
N3C C19C C20C 120.1(7) . .
N3C C19C C18C 116.3(8) . .
C20C C19C C18C 123.6(9) . .
C19C C20C C21C 119.4(8) . .
C19C C20C H20C 120.3 . .
C21C C20C H20C 120.3 . .
C22C C21C C20C 120.2(9) . .
C22C C21C H21C 119.9 . .
C20C C21C H21C 119.9 . .
C21C C22C C23C 117.5(9) . .
C21C C22C C25C 125.4(9) . .
C23C C22C C25C 117.1(9) . .
N3C C23C C22C 122.8(10) . .
N3C C23C H23C 118.6 . .
C22C C23C H23C 118.6 . .
N4C C24C C25C 124.4(11) . .
N4C C24C H24C 117.8 . .
C25C C24C H24C 117.8 . .
C24C C25C C26C 116.3(9) . .
C24C C25C C22C 123.9(9) . .
C26C C25C C22C 119.4(8) . .
C27C C26C C25C 119.8(9) . .
C27C C26C H26C 120.1 . .
C25C C26C H26C 120.1 . .
C26C C27C C28C 120.3(8) . .
C26C C27C H27C 119.8 . .
C28C C27C H27C 119.8 . .
N4C C28C C27C 119.4(7) . .
N4C C28C C29C 117.3(8) . .
C27C C28C C29C 123.1(9) . .
N5C C29C C28C 112.8(10) . .
N5C C29C H29C 123.6 . .
C28C C29C H29C 123.6 . .
C38C N6C C41C 114.3(7) . .
C38C N6C C37C 126.5(12) . .
C41C N6C C37C 119.1(12) . .
C35C C30C C31C 120.4(9) . .
C35C C30C N5C 121.9(14) . .
C31C C30C N5C 117.7(13) . .
C32C C31C C30C 119.6(10) . .
C32C C31C H31C 120.2 . .
C30C C31C H31C 120.2 . .
C33C C32C C31C 120.0(10) . .
C33C C32C H32C 120.0 . .
C31C C32C H32C 120.0 . .
C34C C33C C32C 120.8(9) . .
C34C C33C C36C 121.7(12) . .
C32C C33C C36C 117.4(12) . .
C33C C34C C35C 119.2(10) . .
C33C C34C H34C 120.4 . .
C35C C34C H34C 120.4 . .
C30C C35C C34C 120.0(10) . .
C30C C35C H35C 120.0 . .
C34C C35C H35C 120.0 . .
C33C C36C C37C 110.5(15) . .
C33C C36C H36A 109.6 . .
C37C C36C H36A 109.6 . .
C33C C36C H36B 109.6 . .
C37C C36C H36B 109.6 . .
H36A C36C H36B 108.1 . .
N6C C37C C36C 103.0(12) . .
N6C C37C H37A 111.2 . .
C36C C37C H37A 111.2 . .
N6C C37C H37B 111.2 . .
C36C C37C H37B 111.2 . .
H37A C37C H37B 109.1 . .
O3C C38C N6C 125.6(13) . .
O3C C38C C39C 126.1(13) . .
N6C C38C C39C 108.3(7) . .
C38C C39C C42C 116.4(12) . .
C38C C39C C40C 103.9(7) . .
C42C C39C C40C 101.4(10) . .
C38C C39C H39C 111.5 . .
C42C C39C H39C 111.5 . .
C40C C39C H39C 111.5 . .
C41C C40C C45C 124.4(13) . .
C41C C40C C39C 105.0(7) . .
C45C C40C C39C 103.2(10) . .
C41C C40C H40C 107.8 . .
C45C C40C H40C 107.8 . .
C39C C40C H40C 107.8 . .
O4C C41C N6C 124.4(13) . .
O4C C41C C40C 127.3(13) . .
N6C C41C C40C 108.1(7) . .
C43C C42C C46C 96.7(10) . .
C43C C42C C39C 113.7(13) . .
C46C C42C C39C 95.4(12) . .
C43C C42C H42C 115.9 . .
C46C C42C H42C 115.9 . .
C39C C42C H42C 115.9 . .
C44C C43C C42C 111.0(11) . .
C44C C43C H43C 124.5 . .
C42C C43C H43C 124.5 . .
C43C C44C C45C 105.9(10) . .
C43C C44C H44C 127.0 . .
C45C C44C H44C 127.0 . .
C44C C45C C40C 105.8(13) . .
C44C C45C C46C 98.0(11) . .
C40C C45C C46C 102.2(13) . .
C44C C45C H45C 116.1 . .
C40C C45C H45C 116.1 . .
C46C C45C H45C 116.1 . .
C42C C46C C45C 94.0(10) . .
C42C C46C H46A 112.9 . .
C45C C46C H46A 112.9 . .
C42C C46C H46B 112.9 . .
C45C C46C H46B 112.9 . .
H46A C46C H46B 110.4 . .
C4D N1D C1D 113.7(6) . .
C4D N1D C10D 122.9(9) . .
C1D N1D C10D 123.4(9) . .
C18D N2D C15D 116.7(9) . .
C18D N2D Fe1 115.9(7) . .
C15D N2D Fe1 127.1(8) . .
C23D N3D C19D 120.3(8) . .
C23D N3D Fe1 128.4(7) . .
C19D N3D Fe1 111.2(6) . .
C24D N4D C28D 119.8(8) . .
C24D N4D Fe2 128.4(7) . .
C28D N4D Fe2 111.7(6) . .
C29D N5D C30D 116.3(9) . .
C29D N5D Fe2 116.0(7) . .
C30D N5D Fe2 127.2(8) . .
C38D N6D C41D 112.9(7) . .
C38D N6D C37D 124.7(10) . .
C41D N6D C37D 122.4(10) . .
O1D C1D N1D 125.6(9) . .
O1D C1D C2D 126.1(9) . .
N1D C1D C2D 108.2(6) . .
C1D C2D C3D 104.8(6) . .
C1D C2D C5D 114.6(9) . .
C3D C2D C5D 103.5(8) . .
C1D C2D H2D 111.1 . .
C3D C2D H2D 111.1 . .
C5D C2D H2D 111.1 . .
C4D C3D C2D 104.9(6) . .
C4D C3D C8D 114.2(9) . .
C2D C3D C8D 103.4(8) . .
C4D C3D H3D 111.3 . .
C2D C3D H3D 111.3 . .
C8D C3D H3D 111.3 . .
O2D C4D N1D 125.3(9) . .
O2D C4D C3D 126.4(9) . .
N1D C4D C3D 108.3(6) . .
C6D C5D C9D 98.9(8) . .
C6D C5D C2D 106.5(9) . .
C9D C5D C2D 98.9(9) . .
C6D C5D H5D 116.6 . .
C9D C5D H5D 116.6 . .
C2D C5D H5D 116.6 . .
C7D C6D C5D 108.3(9) . .
C7D C6D H6D 125.8 . .
C5D C6D H6D 125.8 . .
C6D C7D C8D 108.2(9) . .
C6D C7D H7D 125.9 . .
C8D C7D H7D 125.9 . .
C7D C8D C9D 99.4(8) . .
C7D C8D C3D 107.8(9) . .
C9D C8D C3D 98.9(9) . .
C7D C8D H8D 116.1 . .
C9D C8D H8D 116.1 . .
C3D C8D H8D 116.1 . .
C8D C9D C5D 94.2(8) . .
C8D C9D H9DA 112.9 . .
C5D C9D H9DA 112.9 . .
C8D C9D H9DB 112.9 . .
C5D C9D H9DB 112.9 . .
H9DA C9D H9DB 110.3 . .
N1D C10D C11D 110.4(9) . .
N1D C10D H10E 109.6 . .
C11D C10D H10E 109.6 . .
N1D C10D H10F 109.6 . .
C11D C10D H10F 109.6 . .
H10E C10D H10F 108.1 . .
C12D C11D C10D 108.9(10) . .
C12D C11D H11E 109.9 . .
C10D C11D H11E 109.9 . .
C12D C11D H11F 109.9 . .
C10D C11D H11F 109.9 . .
H11E C11D H11F 108.3 . .
C17D C12D C13D 118.1(8) . .
C17D C12D C11D 120.5(10) . .
C13D C12D C11D 121.4(10) . .
C12D C13D C14D 121.4(9) . .
C12D C13D H13D 119.3 . .
C14D C13D H13D 119.3 . .
C13D C14D C15D 120.1(9) . .
C13D C14D H14D 120.0 . .
C15D C14D H14D 120.0 . .
C16D C15D C14D 118.5(8) . .
C16D C15D N2D 121.4(10) . .
C14D C15D N2D 120.1(10) . .
C15D C16D C17D 121.4(9) . .
C15D C16D H16D 119.3 . .
C17D C16D H16D 119.3 . .
C12D C17D C16D 120.6(9) . .
C12D C17D H17D 119.7 . .
C16D C17D H17D 119.7 . .
N2D C18D C19D 114.9(9) . .
N2D C18D H18D 122.5 . .
C19D C18D H18D 122.5 . .
N3D C19D C20D 120.1(7) . .
N3D C19D C18D 116.0(7) . .
C20D C19D C18D 123.9(8) . .
C19D C20D C21D 119.1(8) . .
C19D C20D H20D 120.5 . .
C21D C20D H20D 120.5 . .
C22D C21D C20D 120.6(8) . .
C22D C21D H21D 119.7 . .
C20D C21D H21D 119.7 . .
C23D C22D C21D 117.5(8) . .
C23D C22D C25D 119.2(8) . .
C21D C22D C25D 123.3(8) . .
N3D C23D C22D 122.0(9) . .
N3D C23D H23D 119.0 . .
C22D C23D H23D 119.0 . .
N4D C24D C25D 123.4(10) . .
N4D C24D H24D 118.3 . .
C25D C24D H24D 118.3 . .
C24D C25D C26D 117.3(8) . .
C24D C25D C22D 123.1(8) . .
C26D C25D C22D 119.2(8) . .
C27D C26D C25D 120.0(8) . .
C27D C26D H26D 120.0 . .
C25D C26D H26D 120.0 . .
C26D C27D C28D 119.0(8) . .
C26D C27D H27D 120.5 . .
C28D C27D H27D 120.5 . .
N4D C28D C27D 120.4(7) . .
N4D C28D C29D 115.5(7) . .
C27D C28D C29D 124.1(8) . .
N5D C29D C28D 115.5(9) . .
N5D C29D H29D 122.3 . .
C28D C29D H29D 122.3 . .
C35D C30D C31D 118.4(8) . .
C35D C30D N5D 122.4(10) . .
C31D C30D N5D 119.2(10) . .
C32D C31D C30D 120.3(9) . .
C32D C31D H31D 119.9 . .
C30D C31D H31D 119.9 . .
C31D C32D C33D 121.7(10) . .
C31D C32D H32D 119.1 . .
C33D C32D H32D 119.1 . .
C32D C33D C34D 118.1(9) . .
C32D C33D C36D 118.7(11) . .
C34D C33D C36D 123.2(11) . .
C33D C34D C35D 120.9(10) . .
C33D C34D H34D 119.5 . .
C35D C34D H34D 119.5 . .
C30D C35D C34D 120.6(9) . .
C30D C35D H35D 119.7 . .
C34D C35D H35D 119.7 . .
C33D C36D C37D 116.5(12) . .
C33D C36D H36V 108.2 . .
C37D C36D H36V 108.2 . .
C33D C36D H36X 108.2 . .
C37D C36D H36X 108.2 . .
H36V C36D H36X 107.3 . .
N6D C37D C36D 116.2(12) . .
N6D C37D H37V 108.2 . .
C36D C37D H37V 108.2 . .
N6D C37D H37X 108.2 . .
C36D C37D H37X 108.2 . .
H37V C37D H37X 107.4 . .
O3D C38D N6D 123.1(12) . .
O3D C38D C39D 128.5(12) . .
N6D C38D C39D 108.4(7) . .
C38D C39D C40D 104.7(7) . .
C38D C39D C42D 117.3(12) . .
C40D C39D C42D 102.7(10) . .
C38D C39D H39D 110.6 . .
C40D C39D H39D 110.6 . .
C42D C39D H39D 110.6 . .
C41D C40D C39D 104.3(7) . .
C41D C40D C45D 119.5(13) . .
C39D C40D C45D 103.1(10) . .
C41D C40D H40D 109.7 . .
C39D C40D H40D 109.7 . .
C45D C40D H40D 109.7 . .
O4D C41D N6D 122.0(11) . .
O4D C41D C40D 129.1(11) . .
N6D C41D C40D 108.9(7) . .
C43D C42D C46D 99.3(10) . .
C43D C42D C39D 106.3(12) . .
C46D C42D C39D 100.9(12) . .
C43D C42D H42D 116.0 . .
C46D C42D H42D 116.0 . .
C39D C42D H42D 116.0 . .
C44D C43D C42D 107.6(10) . .
C44D C43D H43D 126.2 . .
C42D C43D H43D 126.2 . .
C43D C44D C45D 108.5(11) . .
C43D C44D H44D 125.7 . .
C45D C44D H44D 125.7 . .
C44D C45D C46D 98.5(10) . .
C44D C45D C40D 108.4(12) . .
C46D C45D C40D 99.7(12) . .
C44D C45D H45D 115.9 . .
C46D C45D H45D 115.9 . .
C40D C45D H45D 115.9 . .
C42D C46D C45D 93.6(10) . .
C42D C46D H46V 113.0 . .
C45D C46D H46V 113.0 . .
C42D C46D H46X 113.0 . .
C45D C46D H46X 113.0 . .
H46V C46D H46X 110.4 . .
C4E N1E C1E 113.7(7) . .
C4E N1E C10E 124.2(10) . .
C1E N1E C10E 121.9(10) . .
C18E N2E C15E 117.1(9) . .
C18E N2E Fe3 115.6(7) . .
C15E N2E Fe3 126.7(8) . .
C23E N3E C19E 119.2(9) . .
C23E N3E Fe3 128.9(7) . .
C19E N3E Fe3 112.0(6) . .
C24E N4E C28E 119.1(8) . .
C24E N4E Fe2 128.5(6) . .
C28E N4E Fe2 112.3(6) . .
C29E N5E C30K 111.2(12) . .
C29E N5E C30E 115.9(11) . .
C29E N5E Fe2 115.9(6) . .
C30K N5E Fe2 132.7(11) . .
C30E N5E Fe2 128.1(11) . .
O1E C1E N1E 124.6(11) . .
O1E C1E C2E 126.9(11) . .
N1E C1E C2E 108.5(7) . .
C1E C2E C5E 113.6(11) . .
C1E C2E C3E 104.4(7) . .
C5E C2E C3E 102.4(9) . .
C1E C2E H2E 111.9 . .
C5E C2E H2E 111.9 . .
C3E C2E H2E 111.9 . .
C4E C3E C8E 115.1(11) . .
C4E C3E C2E 104.4(7) . .
C8E C3E C2E 102.8(9) . .
C4E C3E H3E 111.3 . .
C8E C3E H3E 111.3 . .
C2E C3E H3E 111.3 . .
O2E C4E N1E 125.6(11) . .
O2E C4E C3E 125.2(11) . .
N1E C4E C3E 108.8(7) . .
C6E C5E C9E 101.3(10) . .
C6E C5E C2E 106.0(11) . .
C9E C5E C2E 99.5(12) . .
C6E C5E H5E 115.9 . .
C9E C5E H5E 116.0 . .
C2E C5E H5E 116.0 . .
C7E C6E C5E 107.5(10) . .
C7E C6E H6E 126.3 . .
C5E C6E H6E 126.3 . .
C6E C7E C8E 107.7(10) . .
C6E C7E H7E 126.2 . .
C8E C7E H7E 126.2 . .
C7E C8E C9E 101.0(10) . .
C7E C8E C3E 107.1(11) . .
C9E C8E C3E 98.9(11) . .
C7E C8E H8E 115.8 . .
C9E C8E H8E 115.8 . .
C3E C8E H8E 115.8 . .
C8E C9E C5E 93.5(9) . .
C8E C9E H9EA 113.0 . .
C5E C9E H9EA 113.0 . .
C8E C9E H9EB 113.0 . .
C5E C9E H9EB 113.0 . .
H9EA C9E H9EB 110.4 . .
N1E C10E C11E 112.7(13) . .
N1E C10E H10G 109.0 . .
C11E C10E H10G 109.0 . .
N1E C10E H10H 109.0 . .
C11E C10E H10H 109.0 . .
H10G C10E H10H 107.8 . .
C10E C11E C12E 114.2(12) . .
C10E C11E H11G 108.7 . .
C12E C11E H11G 108.7 . .
C10E C11E H11H 108.7 . .
C12E C11E H11H 108.7 . .
H11G C11E H11H 107.6 . .
C17E C12E C13E 118.8(9) . .
C17E C12E C11E 124.2(11) . .
C13E C12E C11E 117.0(11) . .
C14E C13E C12E 121.3(10) . .
C14E C13E H13E 119.4 . .
C12E C13E H13E 119.4 . .
C13E C14E C15E 119.9(10) . .
C13E C14E H14E 120.1 . .
C15E C14E H14E 120.1 . .
C16E C15E C14E 119.3(8) . .
C16E C15E N2E 123.5(11) . .
C14E C15E N2E 117.2(11) . .
C15E C16E C17E 120.2(10) . .
C15E C16E H16E 119.9 . .
C17E C16E H16E 119.9 . .
C12E C17E C16E 120.5(10) . .
C12E C17E H17E 119.8 . .
C16E C17E H17E 119.8 . .
N2E C18E C19E 114.3(9) . .
N2E C18E H18E 122.8 . .
C19E C18E H18E 122.8 . .
N3E C19E C20E 120.6(7) . .
N3E C19E C18E 115.8(8) . .
C20E C19E C18E 123.6(8) . .
C19E C20E C21E 119.4(8) . .
C19E C20E H20E 120.3 . .
C21E C20E H20E 120.3 . .
C22E C21E C20E 119.6(9) . .
C22E C21E H21E 120.2 . .
C20E C21E H21E 120.2 . .
C23E C22E C21E 118.0(9) . .
C23E C22E C25E 116.5(8) . .
C21E C22E C25E 125.5(8) . .
N3E C23E C22E 122.7(9) . .
N3E C23E H23E 118.6 . .
C22E C23E H23E 118.6 . .
N4E C24E C25E 124.3(9) . .
N4E C24E H24E 117.9 . .
C25E C24E H24E 117.9 . .
C24E C25E C26E 116.4(8) . .
C24E C25E C22E 124.3(8) . .
C26E C25E C22E 118.7(8) . .
C27E C26E C25E 119.8(8) . .
C27E C26E H26E 120.1 . .
C25E C26E H26E 120.1 . .
C28E C27E C26E 120.3(8) . .
C28E C27E H27E 119.9 . .
C26E C27E H27E 119.9 . .
N4E C28E C27E 120.2(7) . .
N4E C28E C29E 115.8(7) . .
C27E C28E C29E 123.8(8) . .
N5E C29E C28E 114.5(8) . .
N5E C29E H29E 122.7 . .
C28E C29E H29E 122.7 . .
C41E N6E C38E 113.0(7) . .
C41E N6E C37E 124.1(13) . .
C38E N6E C37E 122.9(13) . .
C35E C30E C31E 118.6(10) . .
C35E C30E N5E 122.1(16) . .
C31E C30E N5E 119.3(16) . .
C32E C31E C30E 120.0(10) . .
C32E C31E H31E 120.0 . .
C30E C31E H31E 120.0 . .
C33E C32E C31E 121.5(11) . .
C33E C32E H32E 119.3 . .
C31E C32E H32E 119.3 . .
C34E C33E C32E 118.2(9) . .
C34E C33E C36E 122.2(13) . .
C32E C33E C36E 119.5(13) . .
C33E C34E C35E 120.9(11) . .
C33E C34E H34E 119.5 . .
C35E C34E H34E 119.5 . .
C30E C35E C34E 120.7(10) . .
C30E C35E H35E 119.6 . .
C34E C35E H35E 119.6 . .
C37E C36E C33E 117.0(18) . .
C37E C36E H36N 108.1 . .
C33E C36E H36N 108.1 . .
C37E C36E H36M 108.1 . .
C33E C36E H36M 108.1 . .
H36N C36E H36M 107.3 . .
N6E C37E C36E 115.9(15) . .
N6E C37E H37N 108.3 . .
C36E C37E H37N 108.3 . .
N6E C37E H37M 108.3 . .
C36E C37E H37M 108.3 . .
H37N C37E H37M 107.4 . .
O3E C38E N6E 124.1(13) . .
O3E C38E C39E 127.0(13) . .
N6E C38E C39E 108.9(7) . .
C38E C39E C40E 104.0(7) . .
C38E C39E C42E 115.2(15) . .
C40E C39E C42E 104.3(11) . .
C38E C39E H39E 111.0 . .
C40E C39E H39E 111.0 . .
C42E C39E H39E 111.0 . .
C41E C40E C39E 104.7(7) . .
C41E C40E C45E 117.7(15) . .
C39E C40E C45E 101.7(11) . .
C41E C40E H40E 110.7 . .
C39E C40E H40E 110.7 . .
C45E C40E H40E 110.7 . .
O4E C41E N6E 123.5(13) . .
O4E C41E C40E 127.9(13) . .
N6E C41E C40E 108.6(7) . .
C43E C42E C46E 99.6(11) . .
C43E C42E C39E 104.3(14) . .
C46E C42E C39E 100.3(13) . .
C43E C42E H42E 116.7 . .
C46E C42E H42E 116.7 . .
C39E C42E H42E 116.7 . .
C44E C43E C42E 107.6(11) . .
C44E C43E H43E 126.2 . .
C42E C43E H43E 126.2 . .
C43E C44E C45E 108.6(11) . .
C43E C44E H44E 125.7 . .
C45E C44E H44E 125.7 . .
C44E C45E C46E 99.2(11) . .
C44E C45E C40E 108.3(14) . .
C46E C45E C40E 99.3(14) . .
C44E C45E H45E 115.9 . .
C46E C45E H45E 115.9 . .
C40E C45E H45E 115.9 . .
C42E C46E C45E 94.1(10) . .
C42E C46E H46N 112.9 . .
C45E C46E H46N 112.9 . .
C42E C46E H46M 112.9 . .
C45E C46E H46M 112.9 . .
H46N C46E H46M 110.3 . .
C41K N6K C38K 113.5(9) . .
C41K N6K C37K 152(2) . .
C38K N6K C37K 94.5(19) . .
C35K C30K C31K 119.7(10) . .
C35K C30K N5E 119.4(17) . .
C31K C30K N5E 120.8(17) . .
C32K C31K C30K 120.0(10) . .
C32K C31K H31K 120.0 . .
C30K C31K H31K 120.0 . .
C31K C32K C33K 120.4(11) . .
C31K C32K H32K 119.8 . .
C33K C32K H32K 119.8 . .
C34K C33K C32K 119.1(10) . .
C34K C33K C36K 120.2(13) . .
C32K C33K C36K 120.7(13) . .
C33K C34K C35K 121.0(11) . .
C33K C34K H34K 119.5 . .
C35K C34K H34K 119.5 . .
C30K C35K C34K 119.7(11) . .
C30K C35K H35K 120.2 . .
C34K C35K H35K 120.2 . .
C33K C36K C37K 109.6(17) . .
C33K C36K H36C 109.8 . .
C37K C36K H36C 109.8 . .
C33K C36K H36D 109.8 . .
C37K C36K H36D 109.8 . .
H36C C36K H36D 108.2 . .
N6K C37K C36K 111.2(17) . .
N6K C37K H37C 109.4 . .
C36K C37K H37C 109.4 . .
N6K C37K H37D 109.4 . .
C36K C37K H37D 109.4 . .
H37C C37K H37D 108.0 . .
O3K C38K N6K 123.2(14) . .
O3K C38K C39K 128.4(14) . .
N6K C38K C39K 108.4(8) . .
C38K C39K C40K 104.4(8) . .
C38K C39K C42K 117.3(15) . .
C40K C39K C42K 102.6(11) . .
C38K C39K H39K 110.7 . .
C40K C39K H39K 110.7 . .
C42K C39K H39K 110.7 . .
C41K C40K C45K 118.9(17) . .
C41K C40K C39K 104.4(8) . .
C45K C40K C39K 102.2(11) . .
C41K C40K H40K 110.2 . .
C45K C40K H40K 110.2 . .
C39K C40K H40K 110.2 . .
O4K C41K N6K 123.2(14) . .
O4K C41K C40K 128.6(14) . .
N6K C41K C40K 108.2(8) . .
C43K C42K C46K 99.0(11) . .
C43K C42K C39K 107.8(14) . .
C46K C42K C39K 101.4(14) . .
C43K C42K H42K 115.5 . .
C46K C42K H42K 115.5 . .
C39K C42K H42K 115.5 . .
C44K C43K C42K 106.8(11) . .
C44K C43K H43K 126.6 . .
C42K C43K H43K 126.6 . .
C43K C44K C45K 108.2(11) . .
C43K C44K H44K 125.9 . .
C45K C44K H44K 125.9 . .
C44K C45K C46K 99.1(11) . .
C44K C45K C40K 111.4(15) . .
C46K C45K C40K 99.1(14) . .
C44K C45K H45K 115.0 . .
C46K C45K H45K 115.0 . .
C40K C45K H45K 115.0 . .
C45K C46K C42K 92.4(10) . .
C45K C46K H46C 113.2 . .
C42K C46K H46C 113.2 . .
C45K C46K H46D 113.2 . .
C42K C46K H46D 113.2 . .
H46C C46K H46D 110.6 . .
C4F N1F C1F 113.2(7) . .
C4F N1F C10F 122.6(9) . .
C1F N1F C10F 124.1(10) . .
C18F N2F C15F 117.8(8) . .
C18F N2F Fe4 115.1(6) . .
C15F N2F Fe4 127.0(7) . .
C23F N3F C19F 120.0(8) . .
C23F N3F Fe4 128.3(6) . .
C19F N3F Fe4 111.7(5) . .
C24F N4F C28F 118.4(9) . .
C24F N4F Fe1 129.4(7) . .
C28F N4F Fe1 112.2(6) . .
C29F N5F C30F 119.3(13) . .
C29F N5F C30J 112.7(12) . .
C29F N5F Fe1 116.3(7) . .
C30F N5F Fe1 124.3(13) . .
C30J N5F Fe1 131.0(12) . .
O1F C1F N1F 124.5(11) . .
O1F C1F C2F 127.1(11) . .
N1F C1F C2F 108.4(7) . .
C1F C2F C3F 105.0(7) . .
C1F C2F C5F 114.3(11) . .
C3F C2F C5F 104.0(9) . .
C1F C2F H2F 111.0 . .
C3F C2F H2F 111.0 . .
C5F C2F H2F 111.0 . .
C4F C3F C2F 104.2(7) . .
C4F C3F C8F 112.1(11) . .
C2F C3F C8F 103.0(9) . .
C4F C3F H3F 112.3 . .
C2F C3F H3F 112.3 . .
C8F C3F H3F 112.3 . .
O2F C4F N1F 123.3(11) . .
O2F C4F C3F 127.6(11) . .
N1F C4F C3F 109.0(7) . .
C6F C5F C9F 99.3(10) . .
C6F C5F C2F 104.5(11) . .
C9F C5F C2F 99.9(11) . .
C6F C5F H5F 116.8 . .
C9F C5F H5F 116.8 . .
C2F C5F H5F 116.8 . .
C7F C6F C5F 107.3(10) . .
C7F C6F H6F 126.4 . .
C5F C6F H6F 126.4 . .
C6F C7F C8F 109.0(10) . .
C6F C7F H7F 125.5 . .
C8F C7F H7F 125.5 . .
C7F C8F C9F 98.9(10) . .
C7F C8F C3F 105.3(10) . .
C9F C8F C3F 100.0(11) . .
C7F C8F H8F 116.6 . .
C9F C8F H8F 116.6 . .
C3F C8F H8F 116.6 . .
C8F C9F C5F 95.3(9) . .
C8F C9F H9FA 112.7 . .
C5F C9F H9FA 112.7 . .
C8F C9F H9FB 112.7 . .
C5F C9F H9FB 112.7 . .
H9FA C9F H9FB 110.2 . .
N1F C10F C11F 113.6(12) . .
N1F C10F H10I 108.8 . .
C11F C10F H10I 108.8 . .
N1F C10F H10J 108.8 . .
C11F C10F H10J 108.8 . .
H10I C10F H10J 107.7 . .
C10F C11F C12F 110.4(10) . .
C10F C11F H11I 109.6 . .
C12F C11F H11I 109.6 . .
C10F C11F H11J 109.6 . .
C12F C11F H11J 109.6 . .
H11I C11F H11J 108.1 . .
C17F C12F C13F 119.3(8) . .
C17F C12F C11F 120.8(10) . .
C13F C12F C11F 119.8(10) . .
C12F C13F C14F 120.3(9) . .
C12F C13F H13F 119.8 . .
C14F C13F H13F 119.8 . .
C15F C14F C13F 120.0(9) . .
C15F C14F H14F 120.0 . .
C13F C14F H14F 120.0 . .
C16F C15F C14F 119.9(8) . .
C16F C15F N2F 121.3(9) . .
C14F C15F N2F 118.8(9) . .
C15F C16F C17F 119.4(9) . .
C15F C16F H16F 120.3 . .
C17F C16F H16F 120.3 . .
C12F C17F C16F 121.1(9) . .
C12F C17F H17F 119.5 . .
C16F C17F H17F 119.5 . .
N2F C18F C19F 115.6(8) . .
N2F C18F H18F 122.2 . .
C19F C18F H18F 122.2 . .
N3F C19F C20F 120.6(7) . .
N3F C19F C18F 115.6(7) . .
C20F C19F C18F 123.7(8) . .
C21F C20F C19F 118.9(8) . .
C21F C20F H20F 120.6 . .
C19F C20F H20F 120.6 . .
C20F C21F C22F 120.0(8) . .
C20F C21F H21F 120.0 . .
C22F C21F H21F 120.0 . .
C23F C22F C21F 118.2(8) . .
C23F C22F C25F 119.8(8) . .
C21F C22F C25F 122.1(8) . .
N3F C23F C22F 121.8(9) . .
N3F C23F H23F 119.1 . .
C22F C23F H23F 119.1 . .
N4F C24F C25F 124.4(10) . .
N4F C24F H24F 117.8 . .
C25F C24F H24F 117.8 . .
C24F C25F C26F 116.8(8) . .
C24F C25F C22F 123.4(8) . .
C26F C25F C22F 119.4(8) . .
C27F C26F C25F 119.9(9) . .
C27F C26F H26F 120.0 . .
C25F C26F H26F 120.0 . .
C28F C27F C26F 119.3(8) . .
C28F C27F H27F 120.4 . .
C26F C27F H27F 120.4 . .
N4F C28F C27F 121.1(7) . .
N4F C28F C29F 116.4(8) . .
C27F C28F C29F 122.4(8) . .
N5F C29F C28F 114.2(9) . .
N5F C29F H29F 122.9 . .
C28F C29F H29F 122.9 . .
C41F N6F C38F 113.2(7) . .
C41F N6F C37F 124.6(13) . .
C38F N6F C37F 121.9(13) . .
C31F C30F C35F 119.2(10) . .
C31F C30F N5F 119.9(19) . .
C35F C30F N5F 120.9(19) . .
C32F C31F C30F 120.6(11) . .
C32F C31F H31F 119.7 . .
C30F C31F H31F 119.7 . .
C33F C32F C31F 120.4(11) . .
C33F C32F H32F 119.8 . .
C31F C32F H32F 119.8 . .
C34F C33F C32F 118.9(10) . .
C34F C33F C36F 120.6(14) . .
C32F C33F C36F 120.5(14) . .
C33F C34F C35F 121.3(11) . .
C33F C34F H34F 119.3 . .
C35F C34F H34F 119.3 . .
C34F C35F C30F 119.5(11) . .
C34F C35F H35F 120.2 . .
C30F C35F H35F 120.2 . .
C33F C36F C37F 111.6(16) . .
C33F C36F H36U 109.3 . .
C37F C36F H36U 109.3 . .
C33F C36F H36W 109.3 . .
C37F C36F H36W 109.3 . .
H36U C36F H36W 108.0 . .
N6F C37F C36F 110.6(14) . .
N6F C37F H37U 109.5 . .
C36F C37F H37U 109.5 . .
N6F C37F H37W 109.5 . .
C36F C37F H37W 109.5 . .
H37U C37F H37W 108.1 . .
O3F C38F N6F 123.5(14) . .
O3F C38F C39F 128.0(13) . .
N6F C38F C39F 108.2(7) . .
C38F C39F C40F 103.9(7) . .
C38F C39F C42F 113.3(14) . .
C40F C39F C42F 103.3(11) . .
C38F C39F H39F 111.9 . .
C40F C39F H39F 111.9 . .
C42F C39F H39F 111.9 . .
C41F C40F C39F 104.7(7) . .
C41F C40F C45F 115.7(15) . .
C39F C40F C45F 102.0(11) . .
C41F C40F H40F 111.3 . .
C39F C40F H40F 111.3 . .
C45F C40F H40F 111.3 . .
O4F C41F N6F 123.9(13) . .
O4F C41F C40F 127.7(13) . .
N6F C41F C40F 108.3(7) . .
C43F C42F C46F 99.5(11) . .
C43F C42F C39F 104.8(14) . .
C46F C42F C39F 101.7(14) . .
C43F C42F H42F 116.1 . .
C46F C42F H42F 116.1 . .
C39F C42F H42F 116.1 . .
C44F C43F C42F 107.2(11) . .
C44F C43F H43F 126.4 . .
C42F C43F H43F 126.4 . .
C43F C44F C45F 108.2(11) . .
C43F C44F H44F 125.9 . .
C45F C44F H44F 125.9 . .
C44F C45F C46F 99.2(11) . .
C44F C45F C40F 107.8(14) . .
C46F C45F C40F 100.4(14) . .
C44F C45F H45F 115.7 . .
C46F C45F H45F 115.7 . .
C40F C45F H45F 115.7 . .
C42F C46F C45F 93.5(10) . .
C42F C46F H46U 113.0 . .
C45F C46F H46U 113.0 . .
C42F C46F H46W 113.0 . .
C45F C46F H46W 113.0 . .
H46U C46F H46W 110.4 . .
C41J N6J C38J 113.6(7) . .
C41J N6J C37J 123.0(13) . .
C38J N6J C37J 123.4(12) . .
C31J C30J C35J 119.6(10) . .
C31J C30J N5F 120.5(19) . .
C35J C30J N5F 119.8(18) . .
C30J C31J C32J 120.1(11) . .
C30J C31J H31J 119.9 . .
C32J C31J H31J 119.9 . .
C33J C32J C31J 120.6(11) . .
C33J C32J H32J 119.7 . .
C31J C32J H32J 119.7 . .
C34J C33J C32J 119.2(10) . .
C34J C33J C36J 121.5(13) . .
C32J C33J C36J 119.3(13) . .
C33J C34J C35J 121.0(11) . .
C33J C34J H34J 119.5 . .
C35J C34J H34J 119.5 . .
C34J C35J C30J 119.6(11) . .
C34J C35J H35J 120.2 . .
C30J C35J H35J 120.2 . .
C33J C36J C37J 106.7(14) . .
C33J C36J H36E 110.4 . .
C37J C36J H36E 110.4 . .
C33J C36J H36F 110.4 . .
C37J C36J H36F 110.4 . .
H36E C36J H36F 108.6 . .
N6J C37J C36J 114.8(14) . .
N6J C37J H37E 108.6 . .
C36J C37J H37E 108.6 . .
N6J C37J H37F 108.6 . .
C36J C37J H37F 108.6 . .
H37E C37J H37F 107.5 . .
O3J C38J N6J 123.9(13) . .
O3J C38J C39J 127.7(13) . .
N6J C38J C39J 108.3(7) . .
C38J C39J C40J 104.7(7) . .
C38J C39J C42J 113.5(14) . .
C40J C39J C42J 103.4(11) . .
C38J C39J H39J 111.6 . .
C40J C39J H39J 111.6 . .
C42J C39J H39J 111.6 . .
C41J C40J C39J 104.5(7) . .
C41J C40J C45J 112.1(14) . .
C39J C40J C45J 102.9(11) . .
C41J C40J H40J 112.2 . .
C39J C40J H40J 112.2 . .
C45J C40J H40J 112.2 . .
O4J C41J N6J 124.4(13) . .
O4J C41J C40J 127.0(13) . .
N6J C41J C40J 108.5(7) . .
C43J C42J C46J 100.1(11) . .
C43J C42J C39J 104.7(13) . .
C46J C42J C39J 100.0(13) . .
C43J C42J H42J 116.5 . .
C46J C42J H42J 116.5 . .
C39J C42J H42J 116.5 . .
C44J C43J C42J 107.9(11) . .
C44J C43J H43J 126.0 . .
C42J C43J H43J 126.0 . .
C43J C44J C45J 107.9(11) . .
C43J C44J H44J 126.1 . .
C45J C44J H44J 126.1 . .
C44J C45J C46J 100.3(11) . .
C44J C45J C40J 104.4(13) . .
C46J C45J C40J 100.1(14) . .
C44J C45J H45J 116.5 . .
C46J C45J H45J 116.5 . .
C40J C45J H45J 116.5 . .
C45J C46J C42J 94.5(10) . .
C45J C46J H46E 112.8 . .
C42J C46J H46E 112.8 . .
C45J C46J H46F 112.8 . .
C42J C46J H46F 112.8 . .
H46E C46J H46F 110.3 . .
C18G N2G C15G 116.4(11) . .
C18G N2G C15H 114.8(11) . .
C18G N2G Fe3 115.4(7) . .
C15G N2G Fe3 128.1(10) . .
C15H N2G Fe3 129.1(10) . .
C23G N3G C19G 120.8(8) . .
C23G N3G Fe3 127.0(6) . .
C19G N3G Fe3 112.2(6) . .
C24G N4G C28G 119.2(8) . .
C24G N4G Fe4 128.7(7) . .
C28G N4G Fe4 112.1(6) . .
C29G N5G C30H 115.4(13) . .
C29G N5G C30G 115.8(13) . .
C29G N5G Fe4 115.7(7) . .
C30H N5G Fe4 128.7(12) . .
C30G N5G Fe4 128.5(12) . .
C1G N1G C4G 113.9(7) . .
C1G N1G C10G 123.3(12) . .
C4G N1G C10G 122.8(12) . .
O1G C1G N1G 124.3(12) . .
O1G C1G C2G 127.1(12) . .
N1G C1G C2G 108.6(7) . .
C1G C2G C5G 115.9(13) . .
C1G C2G C3G 104.3(7) . .
C5G C2G C3G 102.8(10) . .
C1G C2G H2G 111.1 . .
C5G C2G H2G 111.1 . .
C3G C2G H2G 111.1 . .
C4G C3G C8G 116.0(13) . .
C4G C3G C2G 104.7(7) . .
C8G C3G C2G 102.7(10) . .
C4G C3G H3G 111.0 . .
C8G C3G H3G 111.0 . .
C2G C3G H3G 111.0 . .
O2G C4G N1G 123.5(12) . .
O2G C4G C3G 128.1(12) . .
N1G C4G C3G 108.4(7) . .
C6G C5G C9G 99.9(11) . .
C6G C5G C2G 107.5(13) . .
C9G C5G C2G 99.4(13) . .
C6G C5G H5G 115.9 . .
C9G C5G H5G 115.9 . .
C2G C5G H5G 115.9 . .
C7G C6G C5G 107.9(11) . .
C7G C6G H6G 126.1 . .
C5G C6G H6G 126.1 . .
C6G C7G C8G 107.9(11) . .
C6G C7G H7G 126.1 . .
C8G C7G H7G 126.1 . .
C7G C8G C9G 99.6(11) . .
C7G C8G C3G 107.4(13) . .
C9G C8G C3G 99.7(13) . .
C7G C8G H8G 115.9 . .
C9G C8G H8G 115.9 . .
C3G C8G H8G 115.9 . .
C8G C9G C5G 93.8(10) . .
C8G C9G H9GA 113.0 . .
C5G C9G H9GA 113.0 . .
C8G C9G H9GB 113.0 . .
C5G C9G H9GB 113.0 . .
H9GA C9G H9GB 110.4 . .
N1G C10G C11G 110.9(13) . .
N1G C10G H10Y 109.5 . .
C11G C10G H10Y 109.5 . .
N1G C10G H10Z 109.5 . .
C11G C10G H10Z 109.5 . .
H10Y C10G H10Z 108.0 . .
C12G C11G C10G 113.1(15) . .
C12G C11G H11Y 109.0 . .
C10G C11G H11Y 109.0 . .
C12G C11G H11Z 109.0 . .
C10G C11G H11Z 109.0 . .
H11Y C11G H11Z 107.8 . .
C13G C12G C17G 119.1(9) . .
C13G C12G C11G 120.2(12) . .
C17G C12G C11G 120.7(12) . .
C14G C13G C12G 121.1(10) . .
C14G C13G H13G 119.4 . .
C12G C13G H13G 119.4 . .
C13G C14G C15G 119.5(10) . .
C13G C14G H14G 120.2 . .
C15G C14G H14G 120.2 . .
C16G C15G C14G 119.5(9) . .
C16G C15G N2G 120.8(14) . .
C14G C15G N2G 119.7(14) . .
C15G C16G C17G 120.6(10) . .
C15G C16G H16G 119.7 . .
C17G C16G H16G 119.7 . .
C12G C17G C16G 120.1(10) . .
C12G C17G H17G 120.0 . .
C16G C17G H17G 120.0 . .
C1H N1H C4H 113.4(7) . .
C1H N1H C10H 122.9(12) . .
C4H N1H C10H 123.7(12) . .
O1H C1H N1H 124.7(13) . .
O1H C1H C2H 126.7(13) . .
N1H C1H C2H 108.5(7) . .
C1H C2H C3H 104.6(7) . .
C1H C2H C5H 111.4(13) . .
C3H C2H C5H 102.2(10) . .
C1H C2H H2H 112.7 . .
C3H C2H H2H 112.7 . .
C5H C2H H2H 112.7 . .
C4H C3H C2H 104.2(7) . .
C4H C3H C8H 112.5(13) . .
C2H C3H C8H 102.6(10) . .
C4H C3H H3H 112.3 . .
C2H C3H H3H 112.3 . .
C8H C3H H3H 112.3 . .
O2H C4H N1H 123.7(13) . .
O2H C4H C3H 127.4(13) . .
N1H C4H C3H 108.8(7) . .
C6H C5H C9H 101.3(11) . .
C6H C5H C2H 106.0(12) . .
C9H C5H C2H 99.6(13) . .
C6H C5H H5H 115.9 . .
C9H C5H H5H 115.9 . .
C2H C5H H5H 115.9 . .
C7H C6H C5H 108.0(11) . .
C7H C6H H6H 126.0 . .
C5H C6H H6H 126.0 . .
C7H C8H C9H 100.6(11) . .
C7H C8H C3H 102.1(12) . .
C9H C8H C3H 102.2(13) . .
C7H C8H H8H 116.5 . .
C9H C8H H8H 116.5 . .
C3H C8H H8H 116.5 . .
C6H C7H C8H 106.9(11) . .
C6H C7H H7H 126.5 . .
C8H C7H H7H 126.5 . .
C8H C9H C5H 93.8(10) . .
C8H C9H H9HA 113.0 . .
C5H C9H H9HA 113.0 . .
C8H C9H H9HB 113.0 . .
C5H C9H H9HB 113.0 . .
H9HA C9H H9HB 110.4 . .
N1H C10H C11H 113.3(14) . .
N1H C10H H10U 108.9 . .
C11H C10H H10U 108.9 . .
N1H C10H H10V 108.9 . .
C11H C10H H10V 108.9 . .
H10U C10H H10V 107.7 . .
C12H C11H C10H 112.4(16) . .
C12H C11H H11U 109.1 . .
C10H C11H H11U 109.1 . .
C12H C11H H11V 109.1 . .
C10H C11H H11V 109.1 . .
H11U C11H H11V 107.9 . .
C13H C12H C17H 118.7(9) . .
C13H C12H C11H 119.1(13) . .
C17H C12H C11H 122.1(13) . .
C14H C13H C12H 121.3(11) . .
C14H C13H H13H 119.4 . .
C12H C13H H13H 119.4 . .
C13H C14H C15H 119.9(10) . .
C13H C14H H14H 120.1 . .
C15H C14H H14H 120.1 . .
C16H C15H C14H 119.3(10) . .
C16H C15H N2G 119.9(16) . .
C14H C15H N2G 120.7(16) . .
C15H C16H C17H 120.3(10) . .
C15H C16H H16H 119.8 . .
C17H C16H H16H 119.8 . .
C12H C17H C16H 120.5(10) . .
C12H C17H H17H 119.8 . .
C16H C17H H17H 119.8 . .
N2G C18G C19G 114.9(9) . .
N2G C18G H18G 122.6 . .
C19G C18G H18G 122.6 . .
N3G C19G C20G 120.1(7) . .
N3G C19G C18G 115.7(7) . .
C20G C19G C18G 124.2(8) . .
C21G C20G C19G 119.4(8) . .
C21G C20G H20G 120.3 . .
C19G C20G H20G 120.3 . .
C20G C21G C22G 119.8(8) . .
C20G C21G H21G 120.1 . .
C22G C21G H21G 120.1 . .
C23G C22G C21G 118.7(8) . .
C23G C22G C25G 117.6(8) . .
C21G C22G C25G 123.7(8) . .
N3G C23G C22G 120.9(9) . .
N3G C23G H23G 119.5 . .
C22G C23G H23G 119.5 . .
N4G C24G C25G 123.3(9) . .
N4G C24G H24G 118.3 . .
C25G C24G H24G 118.3 . .
C24G C25G C26G 117.4(8) . .
C24G C25G C22G 122.4(8) . .
C26G C25G C22G 119.8(7) . .
C27G C26G C25G 120.0(8) . .
C27G C26G H26G 120.0 . .
C25G C26G H26G 120.0 . .
C26G C27G C28G 118.6(8) . .
C26G C27G H27G 120.7 . .
C28G C27G H27G 120.7 . .
N4G C28G C27G 121.2(7) . .
N4G C28G C29G 115.9(7) . .
C27G C28G C29G 122.9(8) . .
N5G C29G C28G 114.7(9) . .
N5G C29G H29G 122.6 . .
C28G C29G H29G 122.6 . .
C38G N6G C41G 113.9(7) . .
C38G N6G C37G 124.0(13) . .
C41G N6G C37G 122.0(13) . .
C31G C30G C35G 118.9(10) . .
C31G C30G N5G 123.0(18) . .
C35G C30G N5G 118.1(17) . .
C32G C31G C30G 120.2(11) . .
C32G C31G H31G 119.9 . .
C30G C31G H31G 119.9 . .
C33G C32G C31G 121.1(11) . .
C33G C32G H32G 119.5 . .
C31G C32G H32G 119.5 . .
C34G C33G C32G 118.6(9) . .
C34G C33G C36G 121.5(13) . .
C32G C33G C36G 119.9(13) . .
C35G C34G C33G 120.9(11) . .
C35G C34G H34G 119.6 . .
C33G C34G H34G 119.6 . .
C34G C35G C30G 120.4(11) . .
C34G C35G H35G 119.8 . .
C30G C35G H35G 119.8 . .
C33G C36G C37G 109.8(16) . .
C33G C36G H36S 109.7 . .
C37G C36G H36S 109.7 . .
C33G C36G H36T 109.7 . .
C37G C36G H36T 109.7 . .
H36S C36G H36T 108.2 . .
N6G C37G C36G 109.8(14) . .
N6G C37G H37S 109.7 . .
C36G C37G H37S 109.7 . .
N6G C37G H37T 109.7 . .
C36G C37G H37T 109.7 . .
H37S C37G H37T 108.2 . .
O3G C38G N6G 125.4(14) . .
O3G C38G C39G 126.0(13) . .
N6G C38G C39G 108.3(7) . .
C38G C39G C40G 104.1(7) . .
C38G C39G C42G 108.6(13) . .
C40G C39G C42G 103.0(11) . .
C38G C39G H39G 113.4 . .
C40G C39G H39G 113.4 . .
C42G C39G H39G 113.4 . .
C41G C40G C39G 104.6(7) . .
C41G C40G C45G 110.4(13) . .
C39G C40G C45G 102.6(11) . .
C41G C40G H40G 112.8 . .
C39G C40G H40G 112.8 . .
C45G C40G H40G 112.8 . .
O4G C41G N6G 124.1(13) . .
O4G C41G C40G 127.5(13) . .
N6G C41G C40G 108.3(7) . .
C43G C42G C46G 101.5(11) . .
C43G C42G C39G 100.8(12) . .
C46G C42G C39G 100.4(13) . .
C43G C42G H42G 117.1 . .
C46G C42G H42G 117.1 . .
C39G C42G H42G 117.1 . .
C44G C43G C42G 107.4(11) . .
C44G C43G H43G 126.3 . .
C42G C43G H43G 126.3 . .
C43G C44G C45G 108.4(11) . .
C43G C44G H44G 125.8 . .
C45G C44G H44G 125.8 . .
C44G C45G C46G 102.0(11) . .
C44G C45G C40G 103.8(13) . .
C46G C45G C40G 98.6(13) . .
C44G C45G H45G 116.6 . .
C46G C45G H45G 116.6 . .
C40G C45G H45G 116.6 . .
C42G C46G C45G 95.0(10) . .
C42G C46G H46S 112.7 . .
C45G C46G H46S 112.7 . .
C42G C46G H46T 112.7 . .
C45G C46G H46T 112.7 . .
H46S C46G H46T 110.2 . .
C38H N6H C41H 113.8(7) . .
C38H N6H C37H 124.4(13) . .
C41H N6H C37H 121.7(13) . .
C35H C30H C31H 119.4(10) . .
C35H C30H N5G 121.4(17) . .
C31H C30H N5G 119.2(17) . .
C32H C31H C30H 119.9(10) . .
C32H C31H H31H 120.0 . .
C30H C31H H31H 120.0 . .
C33H C32H C31H 120.9(10) . .
C33H C32H H32H 119.6 . .
C31H C32H H32H 119.6 . .
C34H C33H C32H 118.8(9) . .
C34H C33H C36H 120.5(13) . .
C32H C33H C36H 120.6(13) . .
C35H C34H C33H 120.9(11) . .
C35H C34H H34H 119.6 . .
C33H C34H H34H 119.6 . .
C34H C35H C30H 120.1(10) . .
C34H C35H H35H 119.9 . .
C30H C35H H35H 119.9 . .
C33H C36H C37H 109.3(15) . .
C33H C36H H36G 109.8 . .
C37H C36H H36G 109.8 . .
C33H C36H H36H 109.8 . .
C37H C36H H36H 109.8 . .
H36G C36H H36H 108.3 . .
N6H C37H C36H 109.2(13) . .
N6H C37H H37G 109.8 . .
C36H C37H H37G 109.8 . .
N6H C37H H37H 109.8 . .
C36H C37H H37H 109.8 . .
H37G C37H H37H 108.3 . .
O3H C38H N6H 124.3(13) . .
O3H C38H C39H 127.3(13) . .
N6H C38H C39H 108.5(7) . .
C38H C39H C40H 104.6(7) . .
C38H C39H C42H 114.9(15) . .
C40H C39H C42H 102.7(11) . .
C38H C39H H39H 111.4 . .
C40H C39H H39H 111.4 . .
C42H C39H H39H 111.4 . .
C41H C40H C39H 104.6(7) . .
C41H C40H C45H 114.6(15) . .
C39H C40H C45H 103.1(11) . .
C41H C40H H40H 111.4 . .
C39H C40H H40H 111.4 . .
C45H C40H H40H 111.4 . .
O4H C41H N6H 123.4(13) . .
O4H C41H C40H 128.1(13) . .
N6H C41H C40H 108.5(7) . .
C43H C42H C46H 99.7(11) . .
C43H C42H C39H 107.6(14) . .
C46H C42H C39H 99.8(14) . .
C43H C42H H42H 115.8 . .
C46H C42H H42H 115.8 . .
C39H C42H H42H 115.8 . .
C44H C43H C42H 107.8(11) . .
C44H C43H H43H 126.1 . .
C42H C43H H43H 126.1 . .
C43H C44H C45H 107.8(11) . .
C43H C44H H44H 126.1 . .
C45H C44H H44H 126.1 . .
C44H C45H C46H 99.6(11) . .
C44H C45H C40H 107.2(14) . .
C46H C45H C40H 99.8(14) . .
C44H C45H H45H 116.0 . .
C46H C45H H45H 116.0 . .
C40H C45H H45H 116.0 . .
C45H C46H C42H 93.6(10) . .
C45H C46H H46G 113.0 . .
C42H C46H H46G 113.0 . .
C45H C46H H46H 113.0 . .
C42H C46H H46H 113.0 . .
H46G C46H H46H 110.4 . .
F6 As1 F5 94.0(6) . .
F5' As1 F4' 98.6(10) . .
F6 As1 F1 93.0(5) . .
F5 As1 F1 92.7(5) . .
F5' As1 F1' 97.1(11) . .
F4' As1 F1' 97.2(9) . .
F5' As1 F3' 172.3(12) . .
F4' As1 F3' 86.9(10) . .
F1' As1 F3' 87.5(11) . .
F6 As1 F3 89.3(6) . .
F5 As1 F3 175.7(7) . .
F1 As1 F3 89.9(5) . .
F5' As1 F6' 87.8(10) . .
F4' As1 F6' 169.5(11) . .
F1' As1 F6' 90.2(9) . .
F3' As1 F6' 86.0(10) . .
F6 As1 F4 176.1(6) . .
F5 As1 F4 88.6(6) . .
F1 As1 F4 89.8(5) . .
F3 As1 F4 88.0(6) . .
F6 As1 F2 89.7(5) . .
F5 As1 F2 88.9(5) . .
F1 As1 F2 176.7(6) . .
F3 As1 F2 88.4(5) . .
F4 As1 F2 87.4(5) . .
F5' As1 F2' 85.0(10) . .
F4' As1 F2' 85.5(9) . .
F1' As1 F2' 176.2(10) . .
F3' As1 F2' 90.1(10) . .
F6' As1 F2' 86.7(9) . .
F7 As2 F10 89.8(4) . .
F7 As2 F8 179.5(5) . .
F10 As2 F8 90.4(4) . .
F7 As2 F11 89.3(5) . .
F10 As2 F11 91.4(4) . .
F8 As2 F11 90.1(4) . .
F7 As2 F12 91.9(4) . .
F10 As2 F12 90.1(4) . .
F8 As2 F12 88.6(4) . .
F11 As2 F12 178.1(4) . .
F7 As2 F9 90.2(4) . .
F10 As2 F9 179.4(4) . .
F8 As2 F9 89.6(4) . .
F11 As2 F9 89.2(4) . .
F12 As2 F9 89.3(4) . .
F22 As3 F20 94.3(7) . .
F22 As3 F24 92.7(8) . .
F20 As3 F24 91.6(6) . .
F22 As3 F21 176.6(8) . .
F20 As3 F21 89.0(7) . .
F24 As3 F21 87.8(8) . .
F22 As3 F19 87.3(7) . .
F20 As3 F19 176.3(6) . .
F24 As3 F19 91.6(6) . .
F21 As3 F19 89.4(7) . .
F22 As3 F23 89.6(8) . .
F20 As3 F23 90.0(6) . .
F24 As3 F23 177.0(8) . .
F21 As3 F23 89.7(8) . .
F19 As3 F23 86.6(6) . .
F30 As4 F28 88.6(13) . .
F26' As4 F29' 94.5(16) . .
F30 As4 F29 172.3(16) . .
F28 As4 F29 95.4(11) . .
F26' As4 F25' 176(2) . .
F29' As4 F25' 81.3(15) . .
F26' As4 F28' 86.4(15) . .
F29' As4 F28' 97.9(11) . .
F25' As4 F28' 95.5(15) . .
F30 As4 F25 92.0(18) . .
F28 As4 F25 100.0(16) . .
F29 As4 F25 80.8(15) . .
F26' As4 F30' 93.2(18) . .
F29' As4 F30' 171.8(18) . .
F25' As4 F30' 90.9(19) . .
F28' As4 F30' 85.2(13) . .
F30 As4 F26 92.6(17) . .
F28 As4 F26 84.2(15) . .
F29 As4 F26 94.3(15) . .
F25 As4 F26 174(2) . .
F30 As4 F27 91.4(13) . .
F28 As4 F27 177.7(17) . .
F29 As4 F27 84.8(11) . .
F25 As4 F27 82.4(15) . .
F26 As4 F27 93.5(15) . .
F26' As4 F27' 92.4(16) . .
F29' As4 F27' 85.8(12) . .
F25' As4 F27' 86.0(15) . .
F28' As4 F27' 176.2(13) . .
F30' As4 F27' 91.3(13) . .
F33' As5 F36' 98.1(13) . .
F33' As5 F31' 104.4(12) . .
F36' As5 F31' 102.9(12) . .
F34 As5 F32 84.4(13) . .
F34 As5 F31 102.0(13) . .
F32 As5 F31 172.5(14) . .
F34 As5 F35 87.8(13) . .
F32 As5 F35 91.2(12) . .
F31 As5 F35 85.1(12) . .
F34 As5 F36 105.5(12) . .
F32 As5 F36 86.6(12) . .
F31 As5 F36 95.5(12) . .
F35 As5 F36 166.2(13) . .
F33' As5 F35' 87.8(13) . .
F36' As5 F35' 165.7(12) . .
F31' As5 F35' 88.1(11) . .
F33' As5 F32' 95.1(15) . .
F36' As5 F32' 84.5(12) . .
F31' As5 F32' 157.8(14) . .
F35' As5 F32' 82.0(12) . .
F34 As5 F33 166.3(13) . .
F32 As5 F33 86.8(13) . .
F31 As5 F33 86.3(10) . .
F35 As5 F33 81.9(11) . .
F36 As5 F33 84.3(9) . .
F33' As5 F34' 163.9(13) . .
F36' As5 F34' 93.1(10) . .
F31' As5 F34' 84.1(9) . .
F35' As5 F34' 78.8(11) . .
F32' As5 F34' 74.5(12) . .
F40 As6 F37 174.8(7) . .
F40 As6 F39 90.0(10) . .
F37 As6 F39 94.8(10) . .
F40 As6 F38 92.4(9) . .
F37 As6 F38 85.6(8) . .
F39 As6 F38 90.4(12) . .
F40 As6 F41 90.4(10) . .
F37 As6 F41 91.8(9) . .
F39 As6 F41 87.4(13) . .
F38 As6 F41 176.4(11) . .
F40 As6 F41' 85.0(14) . .
F37 As6 F41' 94.7(14) . .
F40 As6 F38' 84.0(15) . .
F37 As6 F38' 97.4(15) . .
F41' As6 F38' 164(2) . .
F40 As6 F39' 86.3(11) . .
F37 As6 F39' 98.8(13) . .
F41' As6 F39' 83(2) . .
F38' As6 F39' 84.6(11) . .
F40 As6 F42' 87.3(8) . .
F37 As6 F42' 87.9(8) . .
F41' As6 F42' 108(3) . .
F38' As6 F42' 83.4(19) . .
F39' As6 F42' 167(2) . .
F40 As6 F42 88.0(6) . .
F37 As6 F42 87.1(6) . .
F39 As6 F42 176.7(11) . .
F38 As6 F42 87.1(9) . .
F41 As6 F42 95.2(10) . .
F46 As7 F44 91.2(11) . .
F45' As7 F43' 94.6(12) . .
F45' As7 F47' 88.6(12) . .
F43' As7 F47' 96.1(13) . .
F45' As7 F46' 97.1(15) . .
F43' As7 F46' 88.8(13) . .
F47' As7 F46' 172.2(13) . .
F46 As7 F45 99.0(12) . .
F44 As7 F45 87.6(10) . .
F45' As7 F44' 92.1(12) . .
F43' As7 F44' 172.4(11) . .
F47' As7 F44' 87.7(11) . .
F46' As7 F44' 86.7(12) . .
F46 As7 F48 92.7(11) . .
F44 As7 F48 93.0(10) . .
F45 As7 F48 168.3(11) . .
F46 As7 F43 92.2(11) . .
F44 As7 F43 175.7(9) . .
F45 As7 F43 89.3(9) . .
F48 As7 F43 89.4(9) . .
F46 As7 F47 179.1(12) . .
F44 As7 F47 88.7(9) . .
F45 As7 F47 81.8(9) . .
F48 As7 F47 86.5(10) . .
F43 As7 F47 87.9(9) . .
F45' As7 F48' 178.8(14) . .
F43' As7 F48' 86.3(11) . .
F47' As7 F48' 90.4(12) . .
F46' As7 F48' 83.8(12) . .
F44' As7 F48' 87.1(11) . .
N1S C1S C2S 174(3) . .
C1S C2S H2S1 109.0 . .
C1S C2S H2S2 110.8 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 108.7 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
N3S C5S C6S 157(5) . .
C5S C6S H6SA 105.7 . .
C5S C6S H6SB 113.2 . .
H6SA C6S H6SB 109.5 . .
C5S C6S H6SC 109.5 . .
H6SA C6S H6SC 109.5 . .
H6SB C6S H6SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N5C 1.960(11) .
Fe1 N2D 1.973(10) .
Fe1 N5F 1.982(10) .
Fe1 N4F 1.990(10) .
Fe1 N4C 1.995(10) .
Fe1 N3D 2.002(9) .
Fe2 N5D 1.964(10) .
Fe2 N5E 1.974(9) .
Fe2 N5B 1.979(9) .
Fe2 N4E 1.984(8) .
Fe2 N4B 2.003(9) .
Fe2 N4D 2.006(9) .
Fe3 N2E 1.971(10) .
Fe3 N3E 1.974(9) .
Fe3 N3G 1.983(9) .
Fe3 N2G 1.988(10) .
Fe3 N3C 1.990(9) .
Fe3 N2C 1.993(11) .
Fe4 N5G 1.970(10) .
Fe4 N2B 1.981(8) .
Fe4 N2F 1.983(9) .
Fe4 N4G 1.991(8) .
Fe4 N3F 1.998(8) .
Fe4 N3B 2.009(9) .
O1B C1B 1.216(9) .
O2B C4B 1.211(9) .
O3B C38B 1.212(10) .
O4B C41B 1.229(10) .
N1B C4B 1.384(7) .
N1B C1B 1.386(7) .
N1B C10B 1.454(10) .
N2B C18B 1.270(11) .
N2B C15B 1.423(8) .
N3B C23B 1.346(8) .
N3B C19B 1.357(7) .
N4B C24B 1.332(8) .
N4B C28B 1.357(8) .
N5B C29B 1.274(11) .
N5B C30B 1.420(8) .
N6B C41B 1.378(8) .
N6B C38B 1.383(8) .
N6B C37B 1.468(11) .
C1B C2B 1.497(8) .
C2B C3B 1.548(11) .
C2B C5B 1.551(11) .
C2B H2B 1.0000 .
C3B C4B 1.503(8) .
C3B C8B 1.541(12) .
C3B H3B 1.0000 .
C5B C6B 1.505(10) .
C5B C9B 1.537(11) .
C5B H5B 1.0000 .
C6B C7B 1.319(13) .
C6B H6B 0.9500 .
C7B C8B 1.506(10) .
C7B H7B 0.9500 .
C8B C9B 1.544(11) .
C8B H8B 1.0000 .
C9B H9BA 0.9900 .
C9B H9BB 0.9900 .
C10B C11B 1.523(10) .
C10B H10A 0.9900 .
C10B H10B 0.9900 .
C11B C12B 1.509(9) .
C11B H11A 0.9900 .
C11B H11B 0.9900 .
C12B C13B 1.378(9) .
C12B C17B 1.380(9) .
C13B C14B 1.386(8) .
C13B H13B 0.9500 .
C14B C15B 1.389(9) .
C14B H14B 0.9500 .
C15B C16B 1.379(9) .
C16B C17B 1.385(8) .
C16B H16B 0.9500 .
C17B H17B 0.9500 .
C18B C19B 1.450(6) .
C18B H18B 0.9500 .
C19B C20B 1.381(7) .
C20B C21B 1.386(8) .
C20B H20B 0.9500 .
C21B C22B 1.380(8) .
C21B H21B 0.9500 .
C22B C23B 1.382(7) .
C22B C25B 1.473(9) .
C23B H23B 0.9500 .
C24B C25B 1.361(7) .
C24B H24B 0.9500 .
C25B C26B 1.401(8) .
C26B C27B 1.378(8) .
C26B H26B 0.9500 .
C27B C28B 1.381(8) .
C27B H27B 0.9500 .
C28B C29B 1.448(6) .
C29B H29B 0.9500 .
C30B C31B 1.376(9) .
C30B C35B 1.385(9) .
C31B C32B 1.391(9) .
C31B H31B 0.9500 .
C32B C33B 1.378(9) .
C32B H32B 0.9500 .
C33B C34B 1.388(9) .
C33B C36B 1.510(9) .
C34B C35B 1.385(9) .
C34B H34B 0.9500 .
C35B H35B 0.9500 .
C36B C37B 1.541(11) .
C36B H36Y 0.9900 .
C36B H36Z 0.9900 .
C37B H37Y 0.9900 .
C37B H37Z 0.9900 .
C38B C39B 1.511(8) .
C39B C40B 1.542(13) .
C39B C42B 1.554(13) .
C39B H39B 1.0000 .
C40B C41B 1.513(8) .
C40B C45B 1.561(13) .
C40B H40B 1.0000 .
C42B C43B 1.502(10) .
C42B C46B 1.540(11) .
C42B H42B 1.0000 .
C43B C44B 1.324(14) .
C43B H43B 0.9500 .
C44B C45B 1.508(10) .
C44B H44B 0.9500 .
C45B C46B 1.530(11) .
C45B H45B 1.0000 .
C46B H46Y 0.9900 .
C46B H46Z 0.9900 .
O1C C1C 1.211(9) .
O2C C4C 1.221(9) .
N1C C1C 1.380(8) .
N1C C4C 1.382(8) .
N1C C10C 1.457(10) .
N2C C18C 1.288(12) .
N2C C15C 1.421(8) .
N3C C23C 1.341(9) .
N3C C19C 1.348(8) .
N4C C24C 1.331(9) .
N4C C28C 1.349(8) .
N5C C29C 1.282(12) .
N5C C30C 1.414(9) .
C1C C2C 1.515(8) .
C2C C3C 1.538(12) .
C2C C5C 1.572(13) .
C2C H2C 1.0000 .
C3C C4C 1.506(8) .
C3C C8C 1.577(13) .
C3C H3C 1.0000 .
C5C C6C 1.510(10) .
C5C C9C 1.540(11) .
C5C H5C 1.0000 .
C6C C7C 1.327(13) .
C6C H6C 0.9500 .
C7C C8C 1.510(10) .
C7C H7C 0.9500 .
C8C C9C 1.537(11) .
C8C H8C 1.0000 .
C9C H9CA 0.9900 .
C9C H9CB 0.9900 .
C10C C11C 1.517(11) .
C10C H10C 0.9900 .
C10C H10D 0.9900 .
C11C C12C 1.511(9) .
C11C H11C 0.9900 .
C11C H11D 0.9900 .
C12C C13C 1.380(9) .
C12C C17C 1.380(9) .
C13C C14C 1.385(9) .
C13C H13C 0.9500 .
C14C C15C 1.386(9) .
C14C H14C 0.9500 .
C15C C16C 1.387(9) .
C16C C17C 1.383(8) .
C16C H16C 0.9500 .
C17C H17C 0.9500 .
C18C C19C 1.456(6) .
C18C H18C 0.9500 .
C19C C20C 1.382(8) .
C20C C21C 1.389(8) .
C20C H20C 0.9500 .
C21C C22C 1.363(9) .
C21C H21C 0.9500 .
C22C C23C 1.382(7) .
C22C C25C 1.453(9) .
C23C H23C 0.9500 .
C24C C25C 1.361(8) .
C24C H24C 0.9500 .
C25C C26C 1.398(9) .
C26C C27C 1.378(8) .
C26C H26C 0.9500 .
C27C C28C 1.380(8) .
C27C H27C 0.9500 .
C28C C29C 1.452(6) .
C29C H29C 0.9500 .
O3C C38C 1.226(11) .
O4C C41C 1.226(11) .
N6C C38C 1.373(8) .
N6C C41C 1.388(8) .
N6C C37C 1.481(11) .
C30C C35C 1.379(10) .
C30C C31C 1.388(10) .
C31C C32C 1.386(9) .
C31C H31C 0.9500 .
C32C C33C 1.381(10) .
C32C H32C 0.9500 .
C33C C34C 1.381(10) .
C33C C36C 1.510(10) .
C34C C35C 1.399(9) .
C34C H34C 0.9500 .
C35C H35C 0.9500 .
C36C C37C 1.537(12) .
C36C H36A 0.9900 .
C36C H36B 0.9900 .
C37C H37A 0.9900 .
C37C H37B 0.9900 .
C38C C39C 1.511(8) .
C39C C42C 1.558(13) .
C39C C40C 1.567(14) .
C39C H39C 1.0000 .
C40C C41C 1.491(8) .
C40C C45C 1.523(13) .
C40C H40C 1.0000 .
C42C C43C 1.505(11) .
C42C C46C 1.544(12) .
C42C H42C 1.0000 .
C43C C44C 1.308(15) .
C43C H43C 0.9500 .
C44C C45C 1.515(11) .
C44C H44C 0.9500 .
C45C C46C 1.554(12) .
C45C H45C 1.0000 .
C46C H46A 0.9900 .
C46C H46B 0.9900 .
O1D C1D 1.207(9) .
O2D C4D 1.220(9) .
O3D C38D 1.229(10) .
O4D C41D 1.218(10) .
N1D C4D 1.376(7) .
N1D C1D 1.380(7) .
N1D C10D 1.467(10) .
N2D C18D 1.276(12) .
N2D C15D 1.422(8) .
N3D C23D 1.346(8) .
N3D C19D 1.353(8) .
N4D C24D 1.330(8) .
N4D C28D 1.349(8) .
N5D C29D 1.279(11) .
N5D C30D 1.429(9) .
N6D C38D 1.382(8) .
N6D C41D 1.387(8) .
N6D C37D 1.471(11) .
C1D C2D 1.511(8) .
C2D C3D 1.533(12) .
C2D C5D 1.559(12) .
C2D H2D 1.0000 .
C3D C4D 1.512(8) .
C3D C8D 1.549(12) .
C3D H3D 1.0000 .
C5D C6D 1.515(10) .
C5D C9D 1.541(11) .
C5D H5D 1.0000 .
C6D C7D 1.310(12) .
C6D H6D 0.9500 .
C7D C8D 1.507(10) .
C7D H7D 0.9500 .
C8D C9D 1.538(11) .
C8D H8D 1.0000 .
C9D H9DA 0.9900 .
C9D H9DB 0.9900 .
C10D C11D 1.527(11) .
C10D H10E 0.9900 .
C10D H10F 0.9900 .
C11D C12D 1.509(9) .
C11D H11E 0.9900 .
C11D H11F 0.9900 .
C12D C17D 1.380(9) .
C12D C13D 1.383(9) .
C13D C14D 1.383(9) .
C13D H13D 0.9500 .
C14D C15D 1.388(9) .
C14D H14D 0.9500 .
C15D C16D 1.371(9) .
C16D C17D 1.384(9) .
C16D H16D 0.9500 .
C17D H17D 0.9500 .
C18D C19D 1.450(6) .
C18D H18D 0.9500 .
C19D C20D 1.383(8) .
C20D C21D 1.384(8) .
C20D H20D 0.9500 .
C21D C22D 1.382(8) .
C21D H21D 0.9500 .
C22D C23D 1.379(7) .
C22D C25D 1.456(9) .
C23D H23D 0.9500 .
C24D C25D 1.367(7) .
C24D H24D 0.9500 .
C25D C26D 1.395(8) .
C26D C27D 1.382(8) .
C26D H26D 0.9500 .
C27D C28D 1.390(8) .
C27D H27D 0.9500 .
C28D C29D 1.451(6) .
C29D H29D 0.9500 .
C30D C35D 1.388(9) .
C30D C31D 1.397(9) .
C31D C32D 1.379(9) .
C31D H31D 0.9500 .
C32D C33D 1.383(10) .
C32D H32D 0.9500 .
C33D C34D 1.386(10) .
C33D C36D 1.515(9) .
C34D C35D 1.392(9) .
C34D H34D 0.9500 .
C35D H35D 0.9500 .
C36D C37D 1.522(11) .
C36D H36V 0.9900 .
C36D H36X 0.9900 .
C37D H37V 0.9900 .
C37D H37X 0.9900 .
C38D C39D 1.506(8) .
C39D C40D 1.551(13) .
C39D C42D 1.562(13) .
C39D H39D 1.0000 .
C40D C41D 1.503(8) .
C40D C45D 1.558(13) .
C40D H40D 1.0000 .
C42D C43D 1.505(11) .
C42D C46D 1.540(12) .
C42D H42D 1.0000 .
C43D C44D 1.314(14) .
C43D H43D 0.9500 .
C44D C45D 1.504(11) .
C44D H44D 0.9500 .
C45D C46D 1.544(12) .
C45D H45D 1.0000 .
C46D H46V 0.9900 .
C46D H46X 0.9900 .
O1E C1E 1.217(10) .
O2E C4E 1.212(9) .
N1E C4E 1.379(8) .
N1E C1E 1.380(8) .
N1E C10E 1.461(11) .
N2E C18E 1.289(12) .
N2E C15E 1.422(9) .
N3E C23E 1.341(8) .
N3E C19E 1.356(8) .
N4E C24E 1.340(8) .
N4E C28E 1.351(7) .
N5E C29E 1.289(11) .
N5E C30K 1.412(10) .
N5E C30E 1.426(9) .
C1E C2E 1.510(8) .
C2E C5E 1.548(13) .
C2E C3E 1.557(13) .
C2E H2E 1.0000 .
C3E C4E 1.503(8) .
C3E C8E 1.548(13) .
C3E H3E 1.0000 .
C5E C6E 1.502(11) .
C5E C9E 1.536(11) .
C5E H5E 1.0000 .
C6E C7E 1.325(14) .
C6E H6E 0.9500 .
C7E C8E 1.501(11) .
C7E H7E 0.9500 .
C8E C9E 1.530(11) .
C8E H8E 1.0000 .
C9E H9EA 0.9900 .
C9E H9EB 0.9900 .
C10E C11E 1.507(11) .
C10E H10G 0.9900 .
C10E H10H 0.9900 .
C11E C12E 1.514(9) .
C11E H11G 0.9900 .
C11E H11H 0.9900 .
C12E C17E 1.374(10) .
C12E C13E 1.378(10) .
C13E C14E 1.377(9) .
C13E H13E 0.9500 .
C14E C15E 1.383(9) .
C14E H14E 0.9500 .
C15E C16E 1.382(10) .
C16E C17E 1.390(9) .
C16E H16E 0.9500 .
C17E H17E 0.9500 .
C18E C19E 1.455(6) .
C18E H18E 0.9500 .
C19E C20E 1.380(8) .
C20E C21E 1.389(8) .
C20E H20E 0.9500 .
C21E C22E 1.377(9) .
C21E H21E 0.9500 .
C22E C23E 1.377(7) .
C22E C25E 1.453(9) .
C23E H23E 0.9500 .
C24E C25E 1.373(7) .
C24E H24E 0.9500 .
C25E C26E 1.399(8) .
C26E C27E 1.382(8) .
C26E H26E 0.9500 .
C27E C28E 1.378(8) .
C27E H27E 0.9500 .
C28E C29E 1.451(6) .
C29E H29E 0.9500 .
O3E C38E 1.208(11) .
O4E C41E 1.223(11) .
N6E C41E 1.382(8) .
N6E C38E 1.383(8) .
N6E C37E 1.470(11) .
C30E C35E 1.383(10) .
C30E C31E 1.392(10) .
C31E C32E 1.384(9) .
C31E H31E 0.9500 .
C32E C33E 1.384(10) .
C32E H32E 0.9500 .
C33E C34E 1.380(10) .
C33E C36E 1.514(10) .
C34E C35E 1.388(9) .
C34E H34E 0.9500 .
C35E H35E 0.9500 .
C36E C37E 1.508(12) .
C36E H36N 0.9900 .
C36E H36M 0.9900 .
C37E H37N 0.9900 .
C37E H37M 0.9900 .
C38E C39E 1.507(8) .
C39E C40E 1.549(14) .
C39E C42E 1.556(14) .
C39E H39E 1.0000 .
C40E C41E 1.510(8) .
C40E C45E 1.553(14) .
C40E H40E 1.0000 .
C42E C43E 1.513(11) .
C42E C46E 1.535(12) .
C42E H42E 1.0000 .
C43E C44E 1.314(15) .
C43E H43E 0.9500 .
C44E C45E 1.512(11) .
C44E H44E 0.9500 .
C45E C46E 1.543(12) .
C45E H45E 1.0000 .
C46E H46N 0.9900 .
C46E H46M 0.9900 .
O3K C38K 1.225(11) .
O4K C41K 1.220(11) .
N6K C41K 1.383(9) .
N6K C38K 1.383(9) .
N6K C37K 1.467(14) .
C30K C35K 1.379(10) .
C30K C31K 1.392(10) .
C31K C32K 1.385(9) .
C31K H31K 0.9500 .
C32K C33K 1.385(10) .
C32K H32K 0.9500 .
C33K C34K 1.379(10) .
C33K C36K 1.521(10) .
C34K C35K 1.389(9) .
C34K H34K 0.9500 .
C35K H35K 0.9500 .
C36K C37K 1.529(12) .
C36K H36C 0.9900 .
C36K H36D 0.9900 .
C37K H37C 0.9900 .
C37K H37D 0.9900 .
C38K C39K 1.507(9) .
C39K C40K 1.551(14) .
C39K C42K 1.555(14) .
C39K H39K 1.0000 .
C40K C41K 1.505(9) .
C40K C45K 1.543(15) .
C40K H40K 1.0000 .
C42K C43K 1.513(11) .
C42K C46K 1.542(12) .
C42K H42K 1.0000 .
C43K C44K 1.317(15) .
C43K H43K 0.9500 .
C44K C45K 1.509(11) .
C44K H44K 0.9500 .
C45K C46K 1.539(12) .
C45K H45K 1.0000 .
C46K H46C 0.9900 .
C46K H46D 0.9900 .
O1F C1F 1.214(10) .
O2F C4F 1.217(10) .
N1F C4F 1.379(8) .
N1F C1F 1.386(8) .
N1F C10F 1.453(11) .
N2F C18F 1.278(11) .
N2F C15F 1.419(8) .
N3F C23F 1.345(8) .
N3F C19F 1.350(7) .
N4F C24F 1.340(8) .
N4F C28F 1.347(8) .
N5F C29F 1.283(12) .
N5F C30F 1.420(10) .
N5F C30J 1.425(9) .
C1F C2F 1.512(8) .
C2F C3F 1.545(13) .
C2F C5F 1.560(13) .
C2F H2F 1.0000 .
C3F C4F 1.516(8) .
C3F C8F 1.565(13) .
C3F H3F 1.0000 .
C5F C6F 1.506(10) .
C5F C9F 1.548(11) .
C5F H5F 1.0000 .
C6F C7F 1.336(14) .
C6F H6F 0.9500 .
C7F C8F 1.508(10) .
C7F H7F 0.9500 .
C8F C9F 1.528(11) .
C8F H8F 1.0000 .
C9F H9FA 0.9900 .
C9F H9FB 0.9900 .
C10F C11F 1.511(11) .
C10F H10I 0.9900 .
C10F H10J 0.9900 .
C11F C12F 1.516(9) .
C11F H11I 0.9900 .
C11F H11J 0.9900 .
C12F C17F 1.377(9) .
C12F C13F 1.378(9) .
C13F C14F 1.389(9) .
C13F H13F 0.9500 .
C14F C15F 1.386(9) .
C14F H14F 0.9500 .
C15F C16F 1.382(9) .
C16F C17F 1.387(8) .
C16F H16F 0.9500 .
C17F H17F 0.9500 .
C18F C19F 1.455(6) .
C18F H18F 0.9500 .
C19F C20F 1.384(7) .
C20F C21F 1.383(8) .
C20F H20F 0.9500 .
C21F C22F 1.383(8) .
C21F H21F 0.9500 .
C22F C23F 1.375(7) .
C22F C25F 1.463(9) .
C23F H23F 0.9500 .
C24F C25F 1.359(7) .
C24F H24F 0.9500 .
C25F C26F 1.396(9) .
C26F C27F 1.379(8) .
C26F H26F 0.9500 .
C27F C28F 1.378(8) .
C27F H27F 0.9500 .
C28F C29F 1.451(6) .
C29F H29F 0.9500 .
O3F C38F 1.216(11) .
O4F C41F 1.221(11) .
N6F C41F 1.380(8) .
N6F C38F 1.381(8) .
N6F C37F 1.475(12) .
C30F C31F 1.389(10) .
C30F C35F 1.390(10) .
C31F C32F 1.386(9) .
C31F H31F 0.9500 .
C32F C33F 1.385(10) .
C32F H32F 0.9500 .
C33F C34F 1.381(10) .
C33F C36F 1.515(10) .
C34F C35F 1.390(9) .
C34F H34F 0.9500 .
C35F H35F 0.9500 .
C36F C37F 1.529(12) .
C36F H36U 0.9900 .
C36F H36W 0.9900 .
C37F H37U 0.9900 .
C37F H37W 0.9900 .
C38F C39F 1.512(9) .
C39F C40F 1.550(14) .
C39F C42F 1.561(14) .
C39F H39F 1.0000 .
C40F C41F 1.511(8) .
C40F C45F 1.560(14) .
C40F H40F 1.0000 .
C42F C43F 1.516(11) .
C42F C46F 1.533(12) .
C42F H42F 1.0000 .
C43F C44F 1.317(15) .
C43F H43F 0.9500 .
C44F C45F 1.513(11) .
C44F H44F 0.9500 .
C45F C46F 1.539(12) .
C45F H45F 1.0000 .
C46F H46U 0.9900 .
C46F H46W 0.9900 .
O3J C38J 1.216(11) .
O4J C41J 1.217(11) .
N6J C41J 1.379(8) .
N6J C38J 1.380(8) .
N6J C37J 1.468(11) .
C30J C31J 1.385(10) .
C30J C35J 1.392(10) .
C31J C32J 1.388(9) .
C31J H31J 0.9500 .
C32J C33J 1.384(10) .
C32J H32J 0.9500 .
C33J C34J 1.378(10) .
C33J C36J 1.523(10) .
C34J C35J 1.390(9) .
C34J H34J 0.9500 .
C35J H35J 0.9500 .
C36J C37J 1.524(12) .
C36J H36E 0.9900 .
C36J H36F 0.9900 .
C37J H37E 0.9900 .
C37J H37F 0.9900 .
C38J C39J 1.510(8) .
C39J C40J 1.545(14) .
C39J C42J 1.558(14) .
C39J H39J 1.0000 .
C40J C41J 1.511(8) .
C40J C45J 1.566(14) .
C40J H40J 1.0000 .
C42J C43J 1.511(11) .
C42J C46J 1.537(12) .
C42J H42J 1.0000 .
C43J C44J 1.327(15) .
C43J H43J 0.9500 .
C44J C45J 1.512(11) .
C44J H44J 0.9500 .
C45J C46J 1.534(12) .
C45J H45J 1.0000 .
C46J H46E 0.9900 .
C46J H46F 0.9900 .
N2G C18G 1.278(11) .
N2G C15G 1.419(9) .
N2G C15H 1.425(9) .
N3G C23G 1.347(8) .
N3G C19G 1.353(8) .
N4G C24G 1.332(8) .
N4G C28G 1.349(8) .
N5G C29G 1.291(11) .
N5G C30H 1.422(9) .
N5G C30G 1.424(9) .
O1G C1G 1.223(10) .
O2G C4G 1.223(10) .
N1G C1G 1.379(8) .
N1G C4G 1.381(8) .
N1G C10G 1.468(11) .
C1G C2G 1.508(8) .
C2G C5G 1.546(14) .
C2G C3G 1.559(13) .
C2G H2G 1.0000 .
C3G C4G 1.505(8) .
C3G C8G 1.553(14) .
C3G H3G 1.0000 .
C5G C6G 1.512(11) .
C5G C9G 1.538(12) .
C5G H5G 1.0000 .
C6G C7G 1.316(15) .
C6G H6G 0.9500 .
C7G C8G 1.510(11) .
C7G H7G 0.9500 .
C8G C9G 1.534(12) .
C8G H8G 1.0000 .
C9G H9GA 0.9900 .
C9G H9GB 0.9900 .
C10G C11G 1.533(12) .
C10G H10Y 0.9900 .
C10G H10Z 0.9900 .
C11G C12G 1.514(10) .
C11G H11Y 0.9900 .
C11G H11Z 0.9900 .
C12G C13G 1.383(10) .
C12G C17G 1.384(10) .
C13G C14G 1.380(9) .
C13G H13G 0.9500 .
C14G C15G 1.395(10) .
C14G H14G 0.9500 .
C15G C16G 1.376(10) .
C16G C17G 1.388(9) .
C16G H16G 0.9500 .
C17G H17G 0.9500 .
O1H C1H 1.216(11) .
O2H C4H 1.218(11) .
N1H C1H 1.379(8) .
N1H C4H 1.381(8) .
N1H C10H 1.467(11) .
C1H C2H 1.513(8) .
C2H C3H 1.549(14) .
C2H C5H 1.562(14) .
C2H H2H 1.0000 .
C3H C4H 1.511(8) .
C3H C8H 1.572(14) .
C3H H3H 1.0000 .
C5H C6H 1.498(11) .
C5H C9H 1.531(12) .
C5H H5H 1.0000 .
C6H C7H 1.328(15) .
C6H H6H 0.9500 .
C8H C7H 1.511(11) .
C8H C9H 1.526(12) .
C8H H8H 1.0000 .
C7H H7H 0.9500 .
C9H H9HA 0.9900 .
C9H H9HB 0.9900 .
C10H C11H 1.523(12) .
C10H H10U 0.9900 .
C10H H10V 0.9900 .
C11H C12H 1.512(10) .
C11H H11U 0.9900 .
C11H H11V 0.9900 .
C12H C13H 1.382(10) .
C12H C17H 1.385(10) .
C13H C14H 1.382(9) .
C13H H13H 0.9500 .
C14H C15H 1.389(10) .
C14H H14H 0.9500 .
C15H C16H 1.383(10) .
C16H C17H 1.391(9) .
C16H H16H 0.9500 .
C17H H17H 0.9500 .
C18G C19G 1.449(6) .
C18G H18G 0.9500 .
C19G C20G 1.384(7) .
C20G C21G 1.382(8) .
C20G H20G 0.9500 .
C21G C22G 1.386(8) .
C21G H21G 0.9500 .
C22G C23G 1.383(7) .
C22G C25G 1.457(9) .
C23G H23G 0.9500 .
C24G C25G 1.371(7) .
C24G H24G 0.9500 .
C25G C26G 1.397(8) .
C26G C27G 1.384(8) .
C26G H26G 0.9500 .
C27G C28G 1.388(8) .
C27G H27G 0.9500 .
C28G C29G 1.448(6) .
C29G H29G 0.9500 .
O3G C38G 1.221(11) .
O4G C41G 1.218(11) .
N6G C38G 1.376(8) .
N6G C41G 1.378(8) .
N6G C37G 1.471(11) .
C30G C31G 1.388(10) .
C30G C35G 1.390(10) .
C31G C32G 1.384(9) .
C31G H31G 0.9500 .
C32G C33G 1.384(10) .
C32G H32G 0.9500 .
C33G C34G 1.383(10) .
C33G C36G 1.511(10) .
C34G C35G 1.382(9) .
C34G H34G 0.9500 .
C35G H35G 0.9500 .
C36G C37G 1.532(12) .
C36G H36S 0.9900 .
C36G H36T 0.9900 .
C37G H37S 0.9900 .
C37G H37T 0.9900 .
C38G C39G 1.517(9) .
C39G C40G 1.548(14) .
C39G C42G 1.584(14) .
C39G H39G 1.0000 .
C40G C41G 1.513(8) .
C40G C45G 1.573(15) .
C40G H40G 1.0000 .
C42G C43G 1.518(11) .
C42G C46G 1.526(12) .
C42G H42G 1.0000 .
C43G C44G 1.324(15) .
C43G H43G 0.9500 .
C44G C45G 1.506(11) .
C44G H44G 0.9500 .
C45G C46G 1.530(12) .
C45G H45G 1.0000 .
C46G H46S 0.9900 .
C46G H46T 0.9900 .
O3H C38H 1.221(11) .
O4H C41H 1.217(11) .
N6H C38H 1.377(8) .
N6H C41H 1.381(8) .
N6H C37H 1.474(11) .
C30H C35H 1.387(10) .
C30H C31H 1.390(10) .
C31H C32H 1.386(9) .
C31H H31H 0.9500 .
C32H C33H 1.385(10) .
C32H H32H 0.9500 .
C33H C34H 1.383(10) .
C33H C36H 1.514(10) .
C34H C35H 1.383(9) .
C34H H34H 0.9500 .
C35H H35H 0.9500 .
C36H C37H 1.542(12) .
C36H H36G 0.9900 .
C36H H36H 0.9900 .
C37H H37G 0.9900 .
C37H H37H 0.9900 .
C38H C39H 1.513(8) .
C39H C40H 1.550(14) .
C39H C42H 1.555(14) .
C39H H39H 1.0000 .
C40H C41H 1.510(8) .
C40H C45H 1.558(14) .
C40H H40H 1.0000 .
C42H C43H 1.510(11) .
C42H C46H 1.541(12) .
C42H H42H 1.0000 .
C43H C44H 1.320(15) .
C43H H43H 0.9500 .
C44H C45H 1.511(11) .
C44H H44H 0.9500 .
C45H C46H 1.538(12) .
C45H H45H 1.0000 .
C46H H46G 0.9900 .
C46H H46H 0.9900 .
As1 F6 1.649(8) .
As1 F5' 1.655(12) .
As1 F5 1.666(9) .
As1 F4' 1.667(11) .
As1 F1 1.674(8) .
As1 F1' 1.679(12) .
As1 F3' 1.706(12) .
As1 F3 1.712(9) .
As1 F6' 1.715(12) .
As1 F4 1.730(9) .
As1 F2 1.734(8) .
As1 F2' 1.746(12) .
As2 F7 1.688(9) .
As2 F10 1.709(7) .
As2 F8 1.712(9) .
As2 F11 1.719(8) .
As2 F12 1.722(8) .
As2 F9 1.725(7) .
As3 F22 1.651(13) .
As3 F20 1.674(13) .
As3 F24 1.685(12) .
As3 F21 1.686(12) .
As3 F19 1.720(11) .
As3 F23 1.740(13) .
As4 F30 1.726(16) .
As4 F26' 1.726(17) .
As4 F28 1.728(18) .
As4 F29' 1.729(15) .
As4 F29 1.730(14) .
As4 F25' 1.730(16) .
As4 F28' 1.740(18) .
As4 F25 1.741(17) .
As4 F30' 1.742(17) .
As4 F26 1.743(16) .
As4 F27 1.745(18) .
As4 F27' 1.750(18) .
As5 F33' 1.560(15) .
As5 F34 1.569(15) .
As5 F36' 1.639(14) .
As5 F31' 1.667(13) .
As5 F32 1.667(15) .
As5 F31 1.683(14) .
As5 F35 1.689(15) .
As5 F36 1.701(14) .
As5 F35' 1.719(15) .
As5 F32' 1.734(16) .
As5 F33 1.817(13) .
As5 F34' 1.841(12) .
As6 F40 1.698(16) .
As6 F37 1.703(14) .
As6 F39 1.728(15) .
As6 F38 1.738(13) .
As6 F41 1.744(14) .
As6 F41' 1.752(16) .
As6 F38' 1.767(16) .
As6 F39' 1.768(17) .
As6 F42' 1.768(15) .
As6 F42 1.773(12) .
As7 F46 1.666(14) .
As7 F45' 1.677(14) .
As7 F44 1.688(13) .
As7 F43' 1.696(14) .
As7 F47' 1.707(15) .
As7 F46' 1.721(14) .
As7 F45 1.723(13) .
As7 F44' 1.723(13) .
As7 F48 1.732(14) .
As7 F43 1.736(12) .
As7 F47 1.779(14) .
As7 F48' 1.782(15) .
N1S C1S 1.165(15) .
C1S C2S 1.442(15) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
N3S C5S 1.179(18) .
C5S C6S 1.452(18) .
C6S H6SA 0.9800 .
C6S H6SB 0.9799 .
C6S H6SC 0.9801 .
