#------------------------------------------------------------------------------
#$Date: 2019-11-26 03:55:11 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242553 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/26/4132606.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_4132606
loop_
_publ_author_name
'Roberts, Derrick A.'
'Pilgrim, Ben S.'
'Sirvinskaite, Giedre'
'Ronson, Tanya K.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Covalent Post-assembly Modification Triggers Multiple Structural
 Transformations of a Tetrazine-Edged Fe₄L₆
 Tetrahedron.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9616
_journal_page_last               9623
_journal_paper_doi               10.1021/jacs.8b05082
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety
'C408 H336 F24 Fe8 N72, 3(C16 H36 N), 19(F6 P), 27(C6 H6), 11(C2 H3 N)'
_chemical_formula_sum            'C640 H639 F138 Fe8 N86 P19'
_chemical_formula_weight         13192.56
_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
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 96.856(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   49.486(10)
_cell_length_b                   28.207(6)
_cell_length_c                   48.662(9)
_cell_measurement_reflns_used    9011
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.431
_cell_measurement_theta_min      4.426
_cell_volume                     67439(2)
_computing_cell_refinement
;
'Bruker SAINT' 
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction
;
'Bruker SAINT' 
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'Rigaku Saturn 724+ 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  0.0956
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            257100
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        21.350
_diffrn_reflns_theta_max         21.351
_diffrn_reflns_theta_min         0.803
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.6417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       block
_exptl_crystal_F_000             27264
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.463
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3858
_refine_ls_number_reflns         41237
_refine_ls_number_restraints     8532
_refine_ls_restrained_S_all      1.276
_refine_ls_R_factor_all          0.1679
_refine_ls_R_factor_gt           0.1279
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+350.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3491
_refine_ls_wR_factor_ref         0.3932
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28648
_reflns_number_total             41237
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b05082_si_003.cif
_cod_data_source_block           bsp325_sq
_cod_original_cell_volume        67437(23)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4132606
_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   0.991
_shelx_estimated_absorpt_t_max   0.994
_shelxl_version_number           2014/6
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 0.66623(2) 0.46031(4) 0.14600(2) 0.0549(3) Uani 1 1 d . . . . .
Fe2 Fe 0.59436(2) 0.67656(4) 0.33162(3) 0.0611(4) Uani 1 1 d . . . . .
Fe3 Fe 0.55333(3) 0.31343(4) 0.44324(3) 0.0614(4) Uani 1 1 d . . . . .
Fe4 Fe 0.61454(3) 0.11226(4) 0.25020(3) 0.0592(3) Uani 1 1 d . . . . .
F1B F 0.68484(16) -0.0106(2) 0.15611(14) 0.114(2) Uani 1 1 d D U . . .
F2B F 0.48128(15) 0.4493(2) 0.52193(14) 0.111(2) Uani 1 1 d D U . . .
N1B N 0.63631(14) 0.0554(2) 0.24485(14) 0.0629(16) Uani 1 1 d D U . . .
N2B N 0.61582(13) 0.08535(19) 0.28742(13) 0.0603(16) Uani 1 1 d D U . . .
N3B N 0.54046(14) 0.2521(2) 0.42710(15) 0.0730(19) Uani 1 1 d D U . . .
N4B N 0.51489(16) 0.3150(2) 0.45129(15) 0.0713(19) Uani 1 1 d D U . . .
N5B N 0.56563(17) 0.1151(3) 0.34641(18) 0.086(2) Uani 1 1 d D U . . .
N6B N 0.55097(18) 0.1387(3) 0.36325(19) 0.093(2) Uani 1 1 d D U . . .
C1B C 0.64873(15) 0.0414(3) 0.22128(15) 0.0666(19) Uani 1 1 d D U . . .
C2B C 0.63299(18) 0.0228(4) 0.19821(19) 0.096(3) Uani 1 1 d D U . . .
H2B H 0.6137 0.0219 0.1977 0.115 Uiso 1 1 calc R U . . .
C3B C 0.6451(2) 0.0058(4) 0.1760(2) 0.104(3) Uani 1 1 d D U . . .
H3B H 0.6344 -0.0066 0.1601 0.124 Uiso 1 1 calc R U . . .
C4B C 0.6727(2) 0.0072(3) 0.17751(18) 0.089(3) Uani 1 1 d D U . . .
C5B C 0.68899(18) 0.0264(3) 0.19932(17) 0.079(2) Uani 1 1 d D U . . .
H5B H 0.7082 0.0276 0.1994 0.095 Uiso 1 1 calc R U . . .
C6B C 0.67673(15) 0.0439(3) 0.22134(17) 0.067(2) Uani 1 1 d D U . . .
H6B H 0.6876 0.0578 0.2366 0.080 Uiso 1 1 calc R U . . .
C7B C 0.63975(17) 0.0271(3) 0.26540(15) 0.066(2) Uani 1 1 d D U . . .
H7B H 0.6496 -0.0017 0.2648 0.080 Uiso 1 1 calc R U . . .
C8B C 0.62755(16) 0.0421(2) 0.29004(14) 0.068(2) Uani 1 1 d D U . . .
C9B C 0.6276(2) 0.0146(3) 0.31342(17) 0.094(3) Uani 1 1 d D U . . .
H9B H 0.6354 -0.0162 0.3143 0.112 Uiso 1 1 calc R U . . .
C10B C 0.6158(2) 0.0328(3) 0.33548(18) 0.094(3) Uani 1 1 d D U . . .
H10B H 0.6154 0.0145 0.3518 0.113 Uiso 1 1 calc R U . . .
C11B C 0.60470(17) 0.0780(2) 0.33368(14) 0.073(2) Uani 1 1 d D U . . .
C12B C 0.60523(16) 0.1024(2) 0.30901(15) 0.0620(19) Uani 1 1 d D U . . .
H12B H 0.5975 0.1333 0.3076 0.074 Uiso 1 1 calc R U . . .
C13B C 0.59058(18) 0.0998(3) 0.35590(15) 0.081(2) Uani 1 1 d D U . . .
C14B C 0.60247(18) 0.1047(3) 0.38331(16) 0.091(2) Uani 1 1 d D U . . .
C15B C 0.58638(18) 0.1277(3) 0.40102(16) 0.095(2) Uani 1 1 d D U . . .
C16B C 0.56140(17) 0.1457(3) 0.38913(19) 0.089(2) Uani 1 1 d D U . . .
C17B C 0.55512(19) 0.2201(2) 0.41511(19) 0.080(2) Uani 1 1 d D U . . .
H17B H 0.5738 0.2266 0.4140 0.096 Uiso 1 1 calc R U . . .
C18B C 0.54432(17) 0.1778(3) 0.40417(19) 0.095(3) Uani 1 1 d D U . . .
C19B C 0.51691(19) 0.1686(3) 0.4056(3) 0.113(3) Uani 1 1 d D U . . .
H19B H 0.5088 0.1402 0.3981 0.136 Uiso 1 1 calc R U . . .
C20B C 0.50149(19) 0.2015(3) 0.4183(2) 0.109(3) Uani 1 1 d D U . . .
H20B H 0.4828 0.1959 0.4197 0.131 Uiso 1 1 calc R U . . .
C21B C 0.51395(16) 0.2424(3) 0.42869(19) 0.087(3) Uani 1 1 d D U . . .
C22B C 0.50051(19) 0.2794(3) 0.4432(2) 0.084(3) Uani 1 1 d D U . . .
H22B H 0.4820 0.2769 0.4465 0.101 Uiso 1 1 calc DR U . . .
C23B C 0.50435(16) 0.3495(2) 0.46854(15) 0.069(2) Uani 1 1 d D U . . .
C24B C 0.4989(2) 0.3359(3) 0.49487(17) 0.083(3) Uani 1 1 d D U . . .
H24B H 0.5006 0.3036 0.5004 0.100 Uiso 1 1 calc R U . . .
C25B C 0.4908(2) 0.3697(3) 0.51289(19) 0.089(3) Uani 1 1 d D U . . .
H25B H 0.4869 0.3611 0.5309 0.107 Uiso 1 1 calc R U . . .
C26B C 0.48875(19) 0.4154(3) 0.50416(18) 0.084(2) Uani 1 1 d D U . . .
C27B C 0.49336(18) 0.4298(3) 0.47830(17) 0.076(2) Uani 1 1 d D U . . .
H27B H 0.4913 0.4622 0.4730 0.092 Uiso 1 1 calc R U . . .
C28B C 0.50105(17) 0.3964(2) 0.46015(17) 0.068(2) Uani 1 1 d D U . . .
H28B H 0.5041 0.4053 0.4419 0.081 Uiso 1 1 calc R U . . .
C29B C 0.6312(2) 0.0889(4) 0.3931(3) 0.121(3) Uani 1 1 d D U . . .
H29A H 0.6395 0.1122 0.4068 0.145 Uiso 1 1 calc R U . . .
H29B H 0.6418 0.0893 0.3772 0.145 Uiso 1 1 calc R U . . .
C30B C 0.6336(4) 0.0391(5) 0.4065(3) 0.151(4) Uani 1 1 d D U . . .
H3AM H 0.6530 0.0294 0.4082 0.181 Uiso 1 1 calc R U . . .
H3UB H 0.6232 0.0164 0.3938 0.181 Uiso 1 1 calc R U . . .
C31B C 0.6233(4) 0.0350(6) 0.4358(4) 0.168(5) Uani 1 1 d D U . . .
H3AA H 0.6296 0.0045 0.4444 0.201 Uiso 1 1 calc R U . . .
H3SB H 0.6316 0.0608 0.4478 0.201 Uiso 1 1 calc R U . . .
C32B C 0.5926(4) 0.0379(5) 0.4348(4) 0.164(5) Uani 1 1 d D U . . .
H3LA H 0.5860 0.0118 0.4458 0.197 Uiso 1 1 calc R U . . .
H3ZB H 0.5842 0.0344 0.4154 0.197 Uiso 1 1 calc R U . . .
C33B C 0.5841(4) 0.0862(4) 0.4464(3) 0.149(4) Uani 1 1 d D U . . .
H33A H 0.5640 0.0880 0.4445 0.179 Uiso 1 1 calc R U . . .
H33B H 0.5908 0.0877 0.4664 0.179 Uiso 1 1 calc R U . . .
C34B C 0.5951(3) 0.1294(4) 0.43184(17) 0.123(3) Uani 1 1 d D U . . .
H34A H 0.5882 0.1589 0.4396 0.147 Uiso 1 1 calc R U . . .
H34B H 0.6152 0.1298 0.4353 0.147 Uiso 1 1 calc R U . . .
F1C F 0.73247(13) 0.6685(2) 0.11625(13) 0.0998(19) Uani 1 1 d D U . . .
N1C N 0.69782(13) 0.4844(2) 0.12862(14) 0.0601(16) Uani 1 1 d D U . . .
N2C N 0.68334(11) 0.3994(2) 0.13864(12) 0.0556(15) Uani 1 1 d D U . . .
N3C N 0.61155(13) 0.1305(2) 0.21094(13) 0.0623(16) Uani 1 1 d D U . . .
N4C N 0.58027(16) 0.0778(2) 0.23607(16) 0.0730(19) Uani 1 1 d D U . . .
N5C N 0.64608(12) 0.2729(2) 0.13839(14) 0.0576(15) Uani 1 1 d D U . . .
N6C N 0.63148(13) 0.2374(2) 0.14689(14) 0.0587(16) Uani 1 1 d D U . . .
C1C C 0.70661(14) 0.5319(2) 0.12612(16) 0.0634(19) Uani 1 1 d D U . . .
C2C C 0.73144(17) 0.5464(3) 0.1397(2) 0.087(3) Uani 1 1 d D U . . .
H2C H 0.7424 0.5248 0.1512 0.104 Uiso 1 1 calc R U . . .
C3C C 0.74014(19) 0.5924(3) 0.1365(2) 0.096(3) Uani 1 1 d D U . . .
H3C H 0.7570 0.6028 0.1459 0.115 Uiso 1 1 calc R U . . .
C4C C 0.72415(18) 0.6230(3) 0.11960(19) 0.082(2) Uani 1 1 d D U . . .
C5C C 0.69993(18) 0.6090(3) 0.1055(2) 0.082(3) Uani 1 1 d D U . . .
H5C H 0.6894 0.6302 0.0934 0.099 Uiso 1 1 calc R U . . .
C6C C 0.69115(17) 0.5633(3) 0.10926(18) 0.076(2) Uani 1 1 d D U . . .
H6C H 0.6741 0.5534 0.1000 0.091 Uiso 1 1 calc R U . . .
C7C C 0.71206(16) 0.4519(2) 0.11837(17) 0.0640(19) Uani 1 1 d D U . . .
H7C H 0.7270 0.4594 0.1085 0.077 Uiso 1 1 calc R U . . .
C8C C 0.70388(13) 0.4029(2) 0.12280(15) 0.0605(18) Uani 1 1 d D U . . .
C9C C 0.71622(15) 0.3638(2) 0.11229(17) 0.068(2) Uani 1 1 d D U . . .
H9C H 0.7307 0.3675 0.1013 0.081 Uiso 1 1 calc R U . . .
C10C C 0.70685(15) 0.3191(3) 0.11820(17) 0.066(2) Uani 1 1 d D U . . .
H10C H 0.7146 0.2916 0.1109 0.079 Uiso 1 1 calc R U . . .
C11C C 0.68608(13) 0.3146(2) 0.13492(14) 0.0570(17) Uani 1 1 d D U . . .
C12C C 0.67516(14) 0.3562(2) 0.14458(15) 0.0540(17) Uani 1 1 d D U . . .
H12C H 0.6610 0.3534 0.1561 0.065 Uiso 1 1 calc R U . . .
C13C C 0.67368(13) 0.2691(2) 0.14164(15) 0.0570(17) Uani 1 1 d D U . . .
C14C C 0.68786(12) 0.2287(2) 0.15182(15) 0.0614(18) Uani 1 1 d D U . . .
C15C C 0.67225(13) 0.1914(2) 0.16035(15) 0.0606(17) Uani 1 1 d D U . . .
C16C C 0.64397(13) 0.1992(2) 0.15811(15) 0.0596(17) Uani 1 1 d D U . . .
C17C C 0.62866(15) 0.1565(2) 0.19800(14) 0.0583(18) Uani 1 1 d D U . . .
H17C H 0.6444 0.1689 0.2087 0.070 Uiso 1 1 calc R U . . .
C18C C 0.62494(13) 0.1665(2) 0.16994(14) 0.0624(18) Uani 1 1 d D U . . .
C19C C 0.60204(16) 0.1482(3) 0.15399(16) 0.077(2) Uani 1 1 d D U . . .
H19C H 0.5991 0.1539 0.1346 0.092 Uiso 1 1 calc R U . . .
C20C C 0.58358(18) 0.1217(3) 0.16686(16) 0.088(3) Uani 1 1 d D U . . .
H20C H 0.5675 0.1094 0.1567 0.106 Uiso 1 1 calc R U . . .
C21C C 0.58932(16) 0.1135(3) 0.19507(15) 0.079(2) Uani 1 1 d D U . . .
C22C C 0.5722(2) 0.0839(3) 0.21039(19) 0.088(3) Uani 1 1 d D U . . .
H22C H 0.5559 0.0699 0.2018 0.105 Uiso 1 1 calc R U . . .
F2C F 0.5242(3) -0.0526(4) 0.2906(2) 0.110(3) Uiso 0.599(7) 1 d D U P A -1
C23C C 0.5666(3) 0.0436(4) 0.2502(2) 0.079(3) Uiso 0.599(7) 1 d D U P A -1
C24C C 0.5641(3) -0.0029(4) 0.2405(3) 0.085(3) Uiso 0.599(7) 1 d D U P A -1
H24C H 0.5720 -0.0122 0.2246 0.102 Uiso 0.599(7) 1 calc R U P A -1
C25C C 0.5497(3) -0.0352(4) 0.2546(3) 0.090(3) Uiso 0.599(7) 1 d D U P A -1
H25C H 0.5478 -0.0672 0.2487 0.108 Uiso 0.599(7) 1 calc R U P A -1
C26C C 0.5384(3) -0.0199(4) 0.2773(3) 0.090(2) Uiso 0.599(7) 1 d D U P A -1
C27C C 0.5408(3) 0.0254(4) 0.2874(3) 0.089(3) Uiso 0.599(7) 1 d D U P A -1
H27C H 0.5327 0.0344 0.3034 0.106 Uiso 0.599(7) 1 calc R U P A -1
C28C C 0.5554(3) 0.0576(4) 0.2734(3) 0.082(3) Uiso 0.599(7) 1 d D U P A -1
H28C H 0.5576 0.0893 0.2799 0.098 Uiso 0.599(7) 1 calc R U P A -1
F2J F 0.5089(4) -0.0331(7) 0.2911(4) 0.109(4) Uiso 0.401(7) 1 d D U P A -2
C23J C 0.5594(4) 0.0507(8) 0.2523(5) 0.079(3) Uiso 0.401(7) 1 d D U P A -2
C24J C 0.5317(4) 0.0624(8) 0.2511(5) 0.081(3) Uiso 0.401(7) 1 d D U P A -2
H24J H 0.5246 0.0894 0.2411 0.097 Uiso 0.401(7) 1 calc R U P A -2
C25J C 0.5150(4) 0.0334(8) 0.2648(5) 0.089(3) Uiso 0.401(7) 1 d D U P A -2
H25J H 0.4961 0.0394 0.2640 0.106 Uiso 0.401(7) 1 calc R U P A -2
C26J C 0.5269(4) -0.0038(8) 0.2793(6) 0.091(3) Uiso 0.401(7) 1 d D U P A -2
C27J C 0.5534(4) -0.0181(9) 0.2799(6) 0.090(3) Uiso 0.401(7) 1 d D U P A -2
H27J H 0.5599 -0.0463 0.2891 0.109 Uiso 0.401(7) 1 calc R U P A -2
C28J C 0.5705(4) 0.0115(8) 0.2662(5) 0.085(2) Uiso 0.401(7) 1 d D U P A -2
H28J H 0.5893 0.0045 0.2665 0.102 Uiso 0.401(7) 1 calc R U P A -2
C29C C 0.71859(12) 0.2260(4) 0.1549(2) 0.075(2) Uani 1 1 d D U . . .
H29C H 0.7248 0.2089 0.1722 0.089 Uiso 1 1 calc R U . . .
H29D H 0.7259 0.2586 0.1568 0.089 Uiso 1 1 calc R U . . .
C30C C 0.7312(2) 0.2015(4) 0.1310(2) 0.087(3) Uani 1 1 d D U . . .
H30C H 0.7226 0.2152 0.1134 0.104 Uiso 1 1 calc R U . . .
H30D H 0.7508 0.2096 0.1328 0.104 Uiso 1 1 calc R U . . .
C31C C 0.7286(2) 0.1482(4) 0.1291(3) 0.089(3) Uani 1 1 d D U . . .
H31C H 0.7358 0.1344 0.1472 0.107 Uiso 1 1 calc R U . . .
H31D H 0.7403 0.1367 0.1153 0.107 Uiso 1 1 calc R U . . .
C32C C 0.6999(2) 0.1296(4) 0.1211(2) 0.083(2) Uani 1 1 d D U . . .
H32C H 0.6887 0.1555 0.1119 0.100 Uiso 1 1 calc R U . . .
H32D H 0.7006 0.1038 0.1074 0.100 Uiso 1 1 calc R U . . .
C33C C 0.6858(2) 0.1110(3) 0.14463(19) 0.078(2) Uani 1 1 d D U . . .
H33C H 0.6950 0.0813 0.1514 0.094 Uiso 1 1 calc R U . . .
H33D H 0.6668 0.1029 0.1373 0.094 Uiso 1 1 calc R U . . .
C34C C 0.6851(2) 0.1445(2) 0.16926(17) 0.072(2) Uani 1 1 d D U . . .
H34C H 0.6746 0.1295 0.1830 0.086 Uiso 1 1 calc R U . . .
H34D H 0.7039 0.1499 0.1782 0.086 Uiso 1 1 calc R U . . .
F1D F 0.6049(3) 0.7817(4) 0.46250(18) 0.185(4) Uani 1 1 d D U . . .
F2D F 0.65836(18) 0.3204(3) 0.03208(14) 0.123(2) Uani 1 1 d D U . . .
N1D N 0.60967(14) 0.7322(2) 0.35328(14) 0.0656(17) Uani 1 1 d D U . . .
N2D N 0.61702(13) 0.7024(2) 0.30486(14) 0.0640(16) Uani 1 1 d D U . . .
N3D N 0.64766(12) 0.5226(2) 0.14692(12) 0.0548(15) Uani 1 1 d D U . . .
N4D N 0.64426(13) 0.4588(2) 0.10894(13) 0.0593(15) Uani 1 1 d D U . . .
N5D N 0.61525(13) 0.6615(2) 0.22457(14) 0.0639(16) Uani 1 1 d D U . . .
N6D N 0.61472(13) 0.6343(2) 0.20203(14) 0.0652(17) Uani 1 1 d D U . . .
C1D C 0.60814(18) 0.7439(3) 0.38162(15) 0.081(2) Uani 1 1 d D U . . .
C2D C 0.6316(2) 0.7467(4) 0.40010(19) 0.102(3) Uani 1 1 d D U . . .
H2D H 0.6487 0.7396 0.3940 0.123 Uiso 1 1 calc R U . . .
C3D C 0.6305(3) 0.7597(4) 0.4273(2) 0.125(4) Uani 1 1 d D U . . .
H3D H 0.6466 0.7616 0.4400 0.150 Uiso 1 1 calc R U . . .
C4D C 0.6057(3) 0.7697(4) 0.4353(2) 0.136(4) Uani 1 1 d D U . . .
C5D C 0.5821(3) 0.7678(5) 0.4180(2) 0.138(4) Uani 1 1 d D U . . .
H5D H 0.5653 0.7757 0.4244 0.165 Uiso 1 1 calc R U . . .
C6D C 0.5832(2) 0.7542(4) 0.3908(2) 0.117(3) Uani 1 1 d D U . . .
H6D H 0.5669 0.7519 0.3784 0.140 Uiso 1 1 calc R U . . .
C7D C 0.62360(18) 0.7606(3) 0.33971(15) 0.071(2) Uani 1 1 d D U . . .
H7D H 0.6309 0.7894 0.3475 0.085 Uiso 1 1 calc R U . . .
C8D C 0.62744(16) 0.7459(2) 0.31162(14) 0.071(2) Uani 1 1 d D U . . .
C9D C 0.6413(2) 0.7725(3) 0.29386(16) 0.083(2) Uani 1 1 d D U . . .
H9D H 0.6480 0.8033 0.2990 0.100 Uiso 1 1 calc R U . . .
C10D C 0.6453(2) 0.7531(3) 0.26838(17) 0.085(3) Uani 1 1 d D U . . .
H10D H 0.6546 0.7707 0.2558 0.102 Uiso 1 1 calc R U . . .
C11D C 0.63557(16) 0.7080(2) 0.26143(13) 0.0696(19) Uani 1 1 d D U . . .
C12D C 0.62156(16) 0.6842(3) 0.28054(15) 0.0656(19) Uani 1 1 d D U . . .
H12D H 0.6149 0.6533 0.2760 0.079 Uiso 1 1 calc R U . . .
C13D C 0.63822(15) 0.6836(2) 0.23484(13) 0.0654(18) Uani 1 1 d D U . . .
C14D C 0.66225(14) 0.6820(3) 0.22206(15) 0.072(2) Uani 1 1 d D U . . .
C15D C 0.66132(13) 0.6546(3) 0.19829(14) 0.0679(19) Uani 1 1 d D U . . .
C16D C 0.63713(14) 0.6298(2) 0.18983(14) 0.0608(17) Uani 1 1 d D U . . .
C17D C 0.64959(14) 0.5547(2) 0.16715(15) 0.0555(17) Uani 1 1 d D U . . .
H17D H 0.6621 0.5488 0.1832 0.067 Uiso 1 1 calc R U . . .
C18D C 0.63437(13) 0.5962(2) 0.16621(13) 0.0583(17) Uani 1 1 d D U . . .
C19D C 0.61558(15) 0.6043(3) 0.14298(14) 0.066(2) Uani 1 1 d D U . . .
H19D H 0.6046 0.6320 0.1417 0.079 Uiso 1 1 calc R U . . .
C20D C 0.61317(16) 0.5713(3) 0.12175(16) 0.069(2) Uani 1 1 d D U . . .
H20D H 0.6005 0.5760 0.1057 0.083 Uiso 1 1 calc R U . . .
C21D C 0.62950(14) 0.5314(2) 0.12442(14) 0.0613(18) Uani 1 1 d D U . . .
C22D C 0.62900(16) 0.4948(3) 0.10311(16) 0.0646(19) Uani 1 1 d D U . . .
H22D H 0.6179 0.4977 0.0858 0.078 Uiso 1 1 calc R U . . .
C23D C 0.64651(15) 0.4233(2) 0.08854(14) 0.0631(18) Uani 1 1 d D U . . .
C24D C 0.65988(17) 0.4342(3) 0.06588(16) 0.072(2) Uani 1 1 d D U . . .
H24D H 0.6662 0.4656 0.0635 0.087 Uiso 1 1 calc R U . . .
C25D C 0.6641(2) 0.3994(3) 0.04651(18) 0.086(2) Uani 1 1 d D U . . .
H25D H 0.6732 0.4065 0.0309 0.104 Uiso 1 1 calc R U . . .
C26D C 0.65480(19) 0.3550(3) 0.05076(18) 0.087(2) Uani 1 1 d D U . . .
C27D C 0.64129(18) 0.3430(3) 0.07266(17) 0.081(2) Uani 1 1 d D U . . .
H27D H 0.6349 0.3115 0.0748 0.097 Uiso 1 1 calc R U . . .
C28D C 0.63716(16) 0.3777(3) 0.09158(16) 0.069(2) Uani 1 1 d D U . . .
H28D H 0.6277 0.3703 0.1069 0.083 Uiso 1 1 calc R U . . .
C29D C 0.6875(2) 0.7090(4) 0.2337(2) 0.098(3) Uani 1 1 d D U . . .
H29E H 0.7036 0.6891 0.2316 0.118 Uiso 1 1 calc R U . . .
H29F H 0.6869 0.7138 0.2538 0.118 Uiso 1 1 calc R U . . .
C30D C 0.6914(3) 0.7575(4) 0.2203(3) 0.117(4) Uani 1 1 d D U . . .
H30E H 0.7061 0.7744 0.2319 0.140 Uiso 1 1 calc R U . . .
H30F H 0.6745 0.7759 0.2209 0.140 Uiso 1 1 calc R U . . .
C31D C 0.6983(3) 0.7584(5) 0.1901(3) 0.126(4) Uani 1 1 d D U . . .
H31E H 0.7034 0.7912 0.1856 0.151 Uiso 1 1 calc R U . . .
H31F H 0.7145 0.7382 0.1890 0.151 Uiso 1 1 calc R U . . .
C32D C 0.6761(3) 0.7421(4) 0.1687(3) 0.108(3) Uani 1 1 d D U . . .
H32E H 0.6746 0.7645 0.1529 0.130 Uiso 1 1 calc R U . . .
H32F H 0.6586 0.7428 0.1767 0.130 Uiso 1 1 calc R U . . .
C33D C 0.6808(3) 0.6915(4) 0.1579(2) 0.099(3) Uani 1 1 d D U . . .
H33E H 0.6650 0.6824 0.1445 0.119 Uiso 1 1 calc R U . . .
H33F H 0.6971 0.6917 0.1480 0.119 Uiso 1 1 calc R U . . .
C34D C 0.68461(17) 0.6539(4) 0.18095(19) 0.084(2) Uani 1 1 d D U . . .
H34E H 0.6858 0.6221 0.1726 0.101 Uiso 1 1 calc R U . . .
H34F H 0.7019 0.6600 0.1929 0.101 Uiso 1 1 calc R U . . .
F2E F 0.5579(2) 0.8544(3) 0.23735(19) 0.167(4) Uani 1 1 d D U . . .
N1E N 0.56439(18) 0.2901(3) 0.48186(16) 0.081(2) Uani 1 1 d D U . . .
N2E N 0.56147(13) 0.3744(2) 0.46193(11) 0.0585(16) Uani 1 1 d D U . . .
N3E N 0.56863(12) 0.6576(2) 0.35782(14) 0.0645(17) Uani 1 1 d D U . . .
N4E N 0.56264(15) 0.7158(2) 0.31690(16) 0.0745(19) Uani 1 1 d D U . . .
N5E N 0.54116(13) 0.5063(2) 0.43116(13) 0.0570(15) Uani 1 1 d D U . . .
N6E N 0.53858(13) 0.5437(2) 0.41407(13) 0.0565(15) Uani 1 1 d D U . . .
F1E F 0.5943(3) 0.1146(5) 0.5240(3) 0.135(4) Uiso 0.581(11) 1 d D U P B 1
C1E C 0.5728(3) 0.2451(4) 0.4925(3) 0.103(3) Uiso 0.581(11) 1 d D U P B 1
C2E C 0.5968(3) 0.2393(5) 0.5097(4) 0.107(3) Uiso 0.581(11) 1 d D U P B 1
H2E H 0.6084 0.2656 0.5142 0.129 Uiso 0.581(11) 1 calc R U P B 1
C3E C 0.6041(3) 0.1946(5) 0.5204(4) 0.113(3) Uiso 0.581(11) 1 d D U P B 1
H3E H 0.6204 0.1899 0.5324 0.135 Uiso 0.581(11) 1 calc R U P B 1
C4E C 0.5870(4) 0.1584(5) 0.5129(4) 0.114(3) Uiso 0.581(11) 1 d D U P B 1
C5E C 0.5632(4) 0.1620(5) 0.4959(4) 0.114(3) Uiso 0.581(11) 1 d D U P B 1
H5E H 0.5520 0.1352 0.4914 0.137 Uiso 0.581(11) 1 calc R U P B 1
C6E C 0.5560(4) 0.2068(5) 0.4855(4) 0.108(3) Uiso 0.581(11) 1 d D U P B 1
H6E H 0.5396 0.2110 0.4735 0.130 Uiso 0.581(11) 1 calc R U P B 1
F1J F 0.5756(5) 0.1006(7) 0.5150(4) 0.134(5) Uiso 0.419(11) 1 d D U P B 2
C1J C 0.5646(5) 0.2370(9) 0.4900(8) 0.104(3) Uiso 0.419(11) 1 d D U P B 2
C2J C 0.5899(5) 0.2181(9) 0.4954(7) 0.109(3) Uiso 0.419(11) 1 d D U P B 2
H2J H 0.6050 0.2372 0.4922 0.130 Uiso 0.419(11) 1 calc R U P B 2
C3J C 0.5949(5) 0.1720(9) 0.5054(7) 0.113(3) Uiso 0.419(11) 1 d D U P B 2
H3J H 0.6125 0.1608 0.5125 0.136 Uiso 0.419(11) 1 calc R U P B 2
C4J C 0.5726(6) 0.1459(9) 0.5039(8) 0.117(3) Uiso 0.419(11) 1 d D U P B 2
C5J C 0.5468(6) 0.1586(9) 0.4935(7) 0.114(3) Uiso 0.419(11) 1 d D U P B 2
H5J H 0.5325 0.1361 0.4912 0.137 Uiso 0.419(11) 1 calc R U P B 2
C6J C 0.5425(6) 0.2064(9) 0.4861(7) 0.109(3) Uiso 0.419(11) 1 d D U P B 2
H6J H 0.5250 0.2175 0.4787 0.131 Uiso 0.419(11) 1 calc R U P B 2
C7E C 0.5662(2) 0.3228(3) 0.50022(18) 0.081(2) Uani 1 1 d D U . . .
H7E H 0.5689 0.3159 0.5195 0.097 Uiso 1 1 calc R U . . .
C8E C 0.56404(16) 0.3715(2) 0.48987(13) 0.069(2) Uani 1 1 d D U . . .
C9E C 0.56539(17) 0.4107(3) 0.50684(15) 0.070(2) Uani 1 1 d D U . . .
H9E H 0.5666 0.4073 0.5264 0.084 Uiso 1 1 calc R U . . .
C10E C 0.56494(17) 0.4553(3) 0.49471(14) 0.068(2) Uani 1 1 d D U . . .
H10E H 0.5655 0.4830 0.5058 0.082 Uiso 1 1 calc R U . . .
C11E C 0.56362(15) 0.4588(2) 0.46610(13) 0.0611(17) Uani 1 1 d D U . . .
C12E C 0.56173(15) 0.4173(2) 0.45071(15) 0.0564(17) Uani 1 1 d D U . . .
H12E H 0.5606 0.4196 0.4311 0.068 Uiso 1 1 calc R U . . .
C13E C 0.56264(14) 0.5043(2) 0.45084(14) 0.0574(16) Uani 1 1 d D U . . .
C14E C 0.58274(14) 0.5395(2) 0.45516(14) 0.0671(19) Uani 1 1 d D U . . .
C15E C 0.57996(14) 0.5783(2) 0.43720(14) 0.0645(18) Uani 1 1 d D U . . .
C16E C 0.55745(14) 0.5775(2) 0.41669(13) 0.0585(17) Uani 1 1 d D U . . .
C17E C 0.57231(14) 0.6266(2) 0.37845(15) 0.0572(17) Uani 1 1 d D U . . .
H17E H 0.5896 0.6119 0.3822 0.069 Uiso 1 1 calc R U . . .
C18E C 0.55240(13) 0.6143(2) 0.39494(14) 0.0606(17) Uani 1 1 d D U . . .
C19E C 0.52685(14) 0.6350(3) 0.38925(18) 0.075(2) Uani 1 1 d D U . . .
H19E H 0.5126 0.6267 0.3997 0.090 Uiso 1 1 calc R U . . .
C20E C 0.52250(16) 0.6679(3) 0.36826(19) 0.083(2) Uani 1 1 d D U . . .
H20E H 0.5054 0.6832 0.3643 0.099 Uiso 1 1 calc R U . . .
C21E C 0.54377(14) 0.6780(3) 0.35300(16) 0.073(2) Uani 1 1 d D U . . .
C22E C 0.54169(19) 0.7111(3) 0.32979(19) 0.083(2) Uani 1 1 d D U . . .
H22E H 0.5255 0.7285 0.3245 0.099 Uiso 1 1 calc R U . . .
C23E C 0.56202(18) 0.7518(3) 0.29668(18) 0.084(2) Uani 1 1 d D U . . .
C24E C 0.5582(2) 0.7986(3) 0.3041(2) 0.098(3) Uani 1 1 d D U . . .
H24E H 0.5564 0.8064 0.3227 0.118 Uiso 1 1 calc R U . . .
C25E C 0.5571(3) 0.8339(3) 0.2841(2) 0.116(3) Uani 1 1 d D U . . .
H25E H 0.5543 0.8661 0.2886 0.139 Uiso 1 1 calc R U . . .
C26E C 0.5601(2) 0.8207(3) 0.2575(2) 0.118(3) Uani 1 1 d D U . . .
C27E C 0.5644(3) 0.7752(3) 0.2498(2) 0.125(4) Uani 1 1 d D U . . .
H27E H 0.5668 0.7677 0.2312 0.150 Uiso 1 1 calc R U . . .
C28E C 0.5653(2) 0.7403(3) 0.2699(2) 0.106(3) Uani 1 1 d D U . . .
H28E H 0.5682 0.7082 0.2651 0.127 Uiso 1 1 calc R U . . .
C29E C 0.60656(19) 0.5354(4) 0.47746(18) 0.090(3) Uani 1 1 d D U . . .
H29G H 0.6231 0.5474 0.4702 0.108 Uiso 1 1 calc R U . . .
H29H H 0.6096 0.5015 0.4821 0.108 Uiso 1 1 calc R U . . .
C30E C 0.6025(3) 0.5629(5) 0.5041(2) 0.114(3) Uani 1 1 d D U . . .
H30G H 0.5844 0.5542 0.5094 0.137 Uiso 1 1 calc R U . . .
H30H H 0.6163 0.5516 0.5190 0.137 Uiso 1 1 calc R U . . .
C31E C 0.6041(3) 0.6171(5) 0.5032(3) 0.119(4) Uani 1 1 d D U . . .
H31G H 0.6207 0.6263 0.4950 0.142 Uiso 1 1 calc R U . . .
H31H H 0.6057 0.6295 0.5223 0.142 Uiso 1 1 calc R U . . .
C32E C 0.5793(3) 0.6403(5) 0.4863(3) 0.119(3) Uani 1 1 d D U . . .
H32G H 0.5644 0.6167 0.4828 0.142 Uiso 1 1 calc R U . . .
H32H H 0.5727 0.6669 0.4969 0.142 Uiso 1 1 calc R U . . .
C33E C 0.5867(3) 0.6581(4) 0.4594(2) 0.110(3) Uani 1 1 d D U . . .
H33G H 0.6001 0.6841 0.4631 0.132 Uiso 1 1 calc R U . . .
H33H H 0.5702 0.6717 0.4487 0.132 Uiso 1 1 calc R U . . .
C34E C 0.59872(19) 0.6205(3) 0.4414(2) 0.083(2) Uani 1 1 d D U . . .
H34G H 0.6014 0.6344 0.4233 0.099 Uiso 1 1 calc R U . . .
H34H H 0.6167 0.6101 0.4506 0.099 Uiso 1 1 calc R U . . .
F1F F 0.68282(16) 0.2421(3) 0.49180(15) 0.147(3) Uani 1 1 d D U . . .
F2F F 0.20641(9) 0.4910(2) 0.27626(13) 0.0889(17) Uani 1 1 d D U . . .
N1F N 0.59023(13) 0.3109(2) 0.43108(13) 0.0594(16) Uani 1 1 d D U . . .
N2F N 0.54525(10) 0.3411(2) 0.40587(11) 0.0493(14) Uani 1 1 d D U . . .
N3F N 0.36409(11) 0.4369(2) 0.33336(11) 0.0527(14) Uani 1 1 d D U . . .
N4F N 0.31434(11) 0.4614(2) 0.31598(13) 0.0533(15) Uani 1 1 d D U . . .
C1F C 0.61448(15) 0.2936(3) 0.44644(15) 0.071(2) Uani 1 1 d D U . . .
C2F C 0.62684(18) 0.2531(3) 0.43769(17) 0.082(3) Uani 1 1 d D U . . .
H2F H 0.6194 0.2374 0.4212 0.099 Uiso 1 1 calc R U . . .
C3F C 0.65015(19) 0.2355(4) 0.45316(19) 0.099(3) Uani 1 1 d D U . . .
H3F H 0.6589 0.2077 0.4475 0.119 Uiso 1 1 calc R U . . .
C4F C 0.66004(19) 0.2592(4) 0.47661(19) 0.107(3) Uani 1 1 d D U . . .
C5F C 0.6482(2) 0.2992(4) 0.4858(2) 0.109(4) Uani 1 1 d D U . . .
H5F H 0.6556 0.3143 0.5025 0.130 Uiso 1 1 calc R U . . .
C6F C 0.62526(18) 0.3169(3) 0.47030(17) 0.087(3) Uani 1 1 d D U . . .
H6F H 0.6169 0.3450 0.4760 0.104 Uiso 1 1 calc R U . . .
C7F C 0.59204(13) 0.3268(3) 0.40661(15) 0.0534(17) Uani 1 1 d D U . . .
H7F H 0.6088 0.3273 0.3989 0.064 Uiso 1 1 calc R U . . .
C8F C 0.56675(12) 0.3443(2) 0.39124(12) 0.0498(16) Uani 1 1 d D U . . .
C9F C 0.56485(12) 0.3616(2) 0.36445(13) 0.0496(16) Uani 1 1 d D U . . .
H9F H 0.5804 0.3632 0.3548 0.060 Uiso 1 1 calc R U . . .
C10F C 0.53946(11) 0.3767(3) 0.35195(15) 0.0563(18) Uani 1 1 d D U . . .
H10F H 0.5376 0.3895 0.3338 0.068 Uiso 1 1 calc R U . . .
C11F C 0.51738(10) 0.3728(2) 0.36600(13) 0.0615(18) Uani 1 1 d D U . . .
C12F C 0.52124(13) 0.3545(3) 0.39332(13) 0.0551(17) Uani 1 1 d D U . . .
H12F H 0.5058 0.3518 0.4031 0.066 Uiso 1 1 calc R U . . .
N5F N 0.47367(17) 0.4109(4) 0.3648(2) 0.0683(15) Uani 0.5 1 d D U P C 1
N6F N 0.45013(17) 0.4193(4) 0.3569(2) 0.0677(15) Uani 0.5 1 d D U P C 1
C13F C 0.48914(13) 0.3802(4) 0.35291(17) 0.0693(15) Uani 0.5 1 d D U P C 1
C14F C 0.47733(17) 0.3518(4) 0.3310(2) 0.0697(15) Uani 0.5 1 d D U P C 1
C15F C 0.44841(16) 0.3599(4) 0.3216(2) 0.0692(15) Uani 0.5 1 d D U P C 1
C16F C 0.43650(15) 0.3961(4) 0.33563(18) 0.0691(16) Uani 0.5 1 d D U P C 1
C29F C 0.4914(3) 0.3126(4) 0.3168(3) 0.0750(18) Uani 0.5 1 d D U P C 1
H29X H 0.5100 0.3235 0.3145 0.090 Uiso 0.5 1 calc R U P C 1
H29Y H 0.4816 0.3081 0.2980 0.090 Uiso 0.5 1 calc R U P C 1
C30F C 0.4938(4) 0.2638(5) 0.3313(5) 0.0801(18) Uani 0.5 1 d D U P C 1
H3IA H 0.5027 0.2416 0.3194 0.096 Uiso 0.5 1 calc R U P C 1
H3OB H 0.5060 0.2672 0.3488 0.096 Uiso 0.5 1 calc R U P C 1
C31F C 0.4674(4) 0.2419(8) 0.3377(5) 0.0816(19) Uani 0.5 1 d D U P C 1
H3DA H 0.4713 0.2092 0.3444 0.098 Uiso 0.5 1 calc R U P C 1
H3RJ H 0.4610 0.2599 0.3531 0.098 Uiso 0.5 1 calc R U P C 1
C32F C 0.4448(4) 0.2398(7) 0.3147(5) 0.0810(19) Uani 0.5 1 d D U P C 1
H3XA H 0.4350 0.2096 0.3166 0.097 Uiso 0.5 1 calc R U P C 1
H3CB H 0.4531 0.2379 0.2972 0.097 Uiso 0.5 1 calc R U P C 1
C33F C 0.4237(4) 0.2791(5) 0.3114(4) 0.078(2) Uani 0.5 1 d D U P C 1
H3AQ H 0.4173 0.2851 0.3295 0.094 Uiso 0.5 1 calc R U P C 1
H3AW H 0.4079 0.2680 0.2986 0.094 Uiso 0.5 1 calc R U P C 1
C34F C 0.4340(3) 0.3264(5) 0.3002(3) 0.073(2) Uani 0.5 1 d D U P C 1
H3GZ H 0.4465 0.3189 0.2865 0.087 Uiso 0.5 1 calc R U P C 1
H3JJ H 0.4182 0.3433 0.2903 0.087 Uiso 0.5 1 calc R U P C 1
N5I N 0.47069(14) 0.3540(3) 0.3492(2) 0.0704(15) Uani 0.5 1 d D U P C 2
N6I N 0.44779(18) 0.3670(3) 0.3412(2) 0.0697(15) Uani 0.5 1 d D U P C 2
C13I C 0.49000(14) 0.3918(4) 0.35593(19) 0.0697(15) Uani 0.5 1 d D U P C 2
C14I C 0.48317(16) 0.4388(3) 0.3557(2) 0.0688(15) Uani 0.5 1 d D U P C 2
C15I C 0.45490(15) 0.4501(3) 0.3459(2) 0.0696(15) Uani 0.5 1 d D U P C 2
C16I C 0.43842(11) 0.4113(3) 0.33723(18) 0.0693(15) Uani 0.5 1 d D U P C 2
C29I C 0.5026(3) 0.4785(5) 0.3655(3) 0.071(2) Uani 0.5 1 d D U P C 2
H29Z H 0.5172 0.4649 0.3788 0.085 Uiso 0.5 1 calc R U P C 2
H29W H 0.4926 0.5016 0.3758 0.085 Uiso 0.5 1 calc R U P C 2
C30I C 0.5161(3) 0.5060(6) 0.3435(4) 0.0722(19) Uani 0.5 1 d D U P C 2
H30Z H 0.5329 0.5214 0.3524 0.087 Uiso 0.5 1 calc R U P C 2
H30W H 0.5214 0.4834 0.3295 0.087 Uiso 0.5 1 calc R U P C 2
C31I C 0.4974(4) 0.5438(8) 0.3289(5) 0.0745(18) Uani 0.5 1 d D U P C 2
H3FA H 0.5099 0.5713 0.3291 0.089 Uiso 0.5 1 calc R U P C 2
H31B H 0.4954 0.5324 0.3095 0.089 Uiso 0.5 1 calc R U P C 2
C32I C 0.4708(4) 0.5674(7) 0.3303(5) 0.0773(18) Uani 0.5 1 d D U P C 2
H3VA H 0.4693 0.5965 0.3189 0.093 Uiso 0.5 1 calc R U P C 2
H3BB H 0.4686 0.5761 0.3497 0.093 Uiso 0.5 1 calc R U P C 2
C33I C 0.4469(4) 0.5266(7) 0.3178(4) 0.0735(19) Uani 0.5 1 d D U P C 2
H3AE H 0.4293 0.5413 0.3107 0.088 Uiso 0.5 1 calc R U P C 2
H3AR H 0.4533 0.5056 0.3036 0.088 Uiso 0.5 1 calc R U P C 2
C34I C 0.4461(3) 0.5015(4) 0.3458(3) 0.0726(19) Uani 0.5 1 d D U P C 2
H3KK H 0.4580 0.5188 0.3602 0.087 Uiso 0.5 1 calc R U P C 2
H3LL H 0.4273 0.5030 0.3507 0.087 Uiso 0.5 1 calc R U P C 2
C17F C 0.38977(11) 0.4250(3) 0.34229(16) 0.064(2) Uani 1 1 d D U . . .
H17F H 0.3948 0.4220 0.3617 0.077 Uiso 1 1 calc R U . . .
C18F C 0.40966(10) 0.4168(2) 0.32465(13) 0.0643(18) Uani 1 1 d D U . . .
C19F C 0.40288(12) 0.4206(3) 0.29644(13) 0.0609(19) Uani 1 1 d D U . . .
H19F H 0.4160 0.4155 0.2840 0.073 Uiso 1 1 calc R U . . .
C20F C 0.37610(12) 0.4321(3) 0.28681(15) 0.065(2) Uani 1 1 d D U . . .
H20F H 0.3704 0.4344 0.2675 0.078 Uiso 1 1 calc R U . . .
C21F C 0.35804(11) 0.4399(2) 0.30574(13) 0.0537(17) Uani 1 1 d D U . . .
C22F C 0.32949(12) 0.4513(3) 0.29688(16) 0.0553(18) Uani 1 1 d D U . . .
H22F H 0.3224 0.4513 0.2779 0.066 Uiso 1 1 calc R U . . .
C23F C 0.28618(11) 0.4700(2) 0.30625(15) 0.0561(17) Uani 1 1 d D U . . .
C24F C 0.27920(14) 0.5052(3) 0.28682(17) 0.067(2) Uani 1 1 d D U . . .
H24F H 0.2930 0.5246 0.2807 0.080 Uiso 1 1 calc R U . . .
C25F C 0.25209(14) 0.5120(3) 0.27629(18) 0.071(2) Uani 1 1 d D U . . .
H25F H 0.2470 0.5355 0.2627 0.086 Uiso 1 1 calc R U . . .
C26F C 0.23293(14) 0.4838(3) 0.28626(17) 0.069(2) Uani 1 1 d D U . . .
C27F C 0.23905(14) 0.4488(3) 0.30529(18) 0.069(2) Uani 1 1 d D U . . .
H27F H 0.2251 0.4299 0.3116 0.083 Uiso 1 1 calc R U . . .
C28F C 0.26614(13) 0.4415(3) 0.31521(17) 0.065(2) Uani 1 1 d D U . . .
H28F H 0.2710 0.4169 0.3282 0.078 Uiso 1 1 calc R U . . .
F1G F 0.75658(10) 0.1216(2) 0.28277(15) 0.102(2) Uani 1 1 d D U . . .
N1G N 0.64617(11) 0.1543(2) 0.26224(13) 0.0534(15) Uani 1 1 d D U . . .
N2G N 0.59493(11) 0.1716(2) 0.25767(14) 0.0602(16) Uani 1 1 d D U . . .
C1G C 0.67463(12) 0.1443(2) 0.26643(16) 0.0602(18) Uani 1 1 d D U . . .
C2G C 0.68469(14) 0.1134(3) 0.28730(17) 0.066(2) Uani 1 1 d D U . . .
H2G H 0.6725 0.0976 0.2979 0.079 Uiso 1 1 calc R U . . .
C3G C 0.71247(14) 0.1055(3) 0.29282(19) 0.075(2) Uani 1 1 d D U . . .
H3G H 0.7196 0.0845 0.3071 0.091 Uiso 1 1 calc R U . . .
C4G C 0.72929(15) 0.1288(3) 0.2770(2) 0.082(2) Uani 1 1 d D U . . .
C5G C 0.72012(14) 0.1592(3) 0.2561(2) 0.080(2) Uani 1 1 d D U . . .
H5G H 0.7324 0.1745 0.2454 0.097 Uiso 1 1 calc R U . . .
C6G C 0.69232(14) 0.1672(3) 0.25090(18) 0.070(2) Uani 1 1 d D U . . .
H6G H 0.6854 0.1885 0.2366 0.083 Uiso 1 1 calc R U . . .
C7G C 0.63991(13) 0.1980(3) 0.26651(16) 0.0545(18) Uani 1 1 d D U . . .
H7G H 0.6535 0.2213 0.2714 0.065 Uiso 1 1 calc R U . . .
C8G C 0.61099(12) 0.2099(2) 0.26342(15) 0.0538(17) Uani 1 1 d D U . . .
C9G C 0.60133(13) 0.2554(2) 0.26688(17) 0.0574(19) Uani 1 1 d D U . . .
H9G H 0.6136 0.2810 0.2710 0.069 Uiso 1 1 calc R U . . .
C10G C 0.57300(11) 0.2628(2) 0.26426(19) 0.067(2) Uani 1 1 d D U . . .
H10G H 0.5657 0.2936 0.2663 0.080 Uiso 1 1 calc R U . . .
C11G C 0.55698(9) 0.2261(2) 0.25889(16) 0.089(3) Uani 1 1 d D U . . .
C12G C 0.56893(12) 0.1806(2) 0.2561(2) 0.082(3) Uani 1 1 d D U . . .
H12G H 0.5569 0.1544 0.2528 0.098 Uiso 1 1 calc R U . . .
N5G N 0.51327(12) 0.1998(3) 0.2410(2) 0.078(2) Uani 0.5 1 d D U P D -3
N6G N 0.48702(11) 0.1989(4) 0.2360(2) 0.080(2) Uani 0.5 1 d D U P D -3
C13G C 0.52712(12) 0.2266(3) 0.2606(2) 0.080(2) Uani 0.5 1 d D U P D -3
C14G C 0.51354(12) 0.2512(4) 0.2794(2) 0.077(2) Uani 0.5 1 d D U P D -3
C15G C 0.48434(13) 0.2526(4) 0.2738(2) 0.078(2) Uani 0.5 1 d D U P D -3
C16G C 0.47283(11) 0.2281(3) 0.25048(19) 0.081(2) Uani 0.5 1 d D U P D -3
C29G C 0.5258(3) 0.2722(5) 0.3069(2) 0.077(2) Uani 0.5 1 d D U P D -3
H29R H 0.5155 0.3014 0.3100 0.093 Uiso 0.5 1 calc R U P D -3
H29T H 0.5446 0.2821 0.3048 0.093 Uiso 0.5 1 calc R U P D -3
C30G C 0.5271(4) 0.2422(7) 0.3336(3) 0.081(2) Uani 0.5 1 d D U P D -3
H30R H 0.5300 0.2086 0.3289 0.097 Uiso 0.5 1 calc R U P D -3
H30T H 0.5431 0.2525 0.3465 0.097 Uiso 0.5 1 calc R U P D -3
C31G C 0.5016(4) 0.2455(8) 0.3487(4) 0.083(2) Uani 0.5 1 d D U P D -3
H3GA H 0.5062 0.2337 0.3678 0.100 Uiso 0.5 1 calc R U P D -3
H3HB H 0.4964 0.2792 0.3498 0.100 Uiso 0.5 1 calc R U P D -3
C32G C 0.4779(4) 0.2181(7) 0.3352(4) 0.0824(19) Uani 0.5 1 d D U P D -3
H3NA H 0.4847 0.1925 0.3240 0.099 Uiso 0.5 1 calc R U P D -3
H3MB H 0.4686 0.2030 0.3498 0.099 Uiso 0.5 1 calc R U P D -3
C33G C 0.4578(4) 0.2457(7) 0.3173(4) 0.0811(18) Uani 0.5 1 d D U P D -3
H3AT H 0.4480 0.2663 0.3293 0.097 Uiso 0.5 1 calc R U P D -3
H3AP H 0.4443 0.2233 0.3079 0.097 Uiso 0.5 1 calc R U P D -3
C34G C 0.4687(3) 0.2774(5) 0.2948(3) 0.0789(18) Uani 0.5 1 d D U P D -3
H3CC H 0.4530 0.2940 0.2846 0.095 Uiso 0.5 1 calc R U P D -3
H3VV H 0.4808 0.3018 0.3044 0.095 Uiso 0.5 1 calc R U P D -3
F1H F 0.71529(13) 0.6720(3) 0.41918(15) 0.125(3) Uani 1 1 d D U . . .
N1H N 0.62404(11) 0.6325(2) 0.34580(13) 0.0542(15) Uani 1 1 d D U . . .
N2H N 0.58182(12) 0.61904(19) 0.31054(14) 0.0623(17) Uani 1 1 d D U . . .
C1H C 0.64771(13) 0.6421(3) 0.36467(14) 0.0599(18) Uani 1 1 d D U . . .
C2H C 0.65134(16) 0.6207(3) 0.39038(15) 0.072(2) Uani 1 1 d D U . . .
H2H H 0.6380 0.5993 0.3955 0.086 Uiso 1 1 calc R U . . .
C3H C 0.67426(17) 0.6302(4) 0.40870(18) 0.086(3) Uani 1 1 d D U . . .
H3H H 0.6771 0.6153 0.4263 0.103 Uiso 1 1 calc R U . . .
C4H C 0.69284(17) 0.6620(3) 0.40067(19) 0.088(3) Uani 1 1 d D U . . .
C5H C 0.69011(16) 0.6836(3) 0.37572(18) 0.081(2) Uani 1 1 d D U . . .
H5H H 0.7036 0.7051 0.3709 0.098 Uiso 1 1 calc R U . . .
C6H C 0.66700(14) 0.6738(3) 0.35724(17) 0.068(2) Uani 1 1 d D U . . .
H6H H 0.6645 0.6887 0.3396 0.082 Uiso 1 1 calc R U . . .
C7H C 0.62115(13) 0.5897(2) 0.33653(15) 0.0520(17) Uani 1 1 d D U . . .
H7H H 0.6342 0.5658 0.3419 0.062 Uiso 1 1 calc R U . . .
C8H C 0.59674(12) 0.5798(2) 0.31732(14) 0.0518(16) Uani 1 1 d D U . . .
C9H C 0.58953(13) 0.5349(2) 0.30752(15) 0.0538(17) Uani 1 1 d D U . . .
H9H H 0.6009 0.5084 0.3127 0.065 Uiso 1 1 calc R U . . .
C10H C 0.56541(13) 0.5291(2) 0.28994(16) 0.062(2) Uani 1 1 d D U . . .
H10H H 0.5602 0.4986 0.2830 0.075 Uiso 1 1 calc R U . . .
C11H C 0.54993(12) 0.5662(2) 0.28305(15) 0.091(3) Uani 1 1 d D U . . .
C12H C 0.55926(16) 0.6126(2) 0.2938(2) 0.091(3) Uani 1 1 d D U . . .
H12H H 0.5484 0.6395 0.2884 0.109 Uiso 1 1 calc R U . . .
N5H N 0.51391(17) 0.5968(3) 0.25149(18) 0.059(2) Uani 0.5 1 d D U P E -4
N6H N 0.49189(14) 0.5988(3) 0.2372(2) 0.060(2) Uani 0.5 1 d D U P E -4
C13H C 0.52030(14) 0.5657(3) 0.2725(2) 0.064(2) Uani 0.5 1 d D U P E -4
C14H C 0.50048(15) 0.5385(4) 0.2813(2) 0.0660(19) Uani 0.5 1 d D U P E -4
C15H C 0.47293(17) 0.5404(4) 0.26432(17) 0.064(2) Uani 0.5 1 d D U P E -4
C16H C 0.47130(17) 0.5686(3) 0.24156(18) 0.062(2) Uani 0.5 1 d D U P E -4
C29H C 0.5021(3) 0.5083(5) 0.3074(2) 0.0715(18) Uani 0.5 1 d D U P E -4
H29K H 0.5186 0.4882 0.3082 0.086 Uiso 0.5 1 calc R U P E -4
H29L H 0.4861 0.4870 0.3059 0.086 Uiso 0.5 1 calc R U P E -4
C30H C 0.5031(4) 0.5362(8) 0.3346(3) 0.0744(18) Uani 0.5 1 d D U P E -4
H30K H 0.5054 0.5130 0.3500 0.089 Uiso 0.5 1 calc R U P E -4
H30L H 0.5196 0.5562 0.3363 0.089 Uiso 0.5 1 calc R U P E -4
C31H C 0.4809(3) 0.5656(8) 0.3387(5) 0.077(2) Uani 0.5 1 d D U P E -4
H3JA H 0.4824 0.5950 0.3280 0.093 Uiso 0.5 1 calc R U P E -4
H3KB H 0.4826 0.5745 0.3585 0.093 Uiso 0.5 1 calc R U P E -4
C32H C 0.4503(4) 0.5434(8) 0.3302(4) 0.0742(18) Uani 0.5 1 d D U P E -4
H32A H 0.4509 0.5101 0.3366 0.089 Uiso 0.5 1 calc R U P E -4
H32B H 0.4379 0.5604 0.3415 0.089 Uiso 0.5 1 calc R U P E -4
C33H C 0.4361(3) 0.5434(7) 0.2996(3) 0.071(2) Uani 0.5 1 d D U P E -4
H399 H 0.4176 0.5298 0.2998 0.085 Uiso 0.5 1 calc R U P E -4
H398 H 0.4337 0.5768 0.2936 0.085 Uiso 0.5 1 calc R U P E -4
C34H C 0.4498(2) 0.5167(5) 0.2774(3) 0.067(2) Uani 0.5 1 d D U P E -4
H3MM H 0.4569 0.4865 0.2857 0.080 Uiso 0.5 1 calc R U P E -4
H3GG H 0.4355 0.5085 0.2622 0.080 Uiso 0.5 1 calc R U P E -4
P1 P 0.61056(6) 0.47476(9) 0.38442(6) 0.0753(7) Uani 1 1 d D U . . .
F1 F 0.6286(2) 0.4887(3) 0.41068(19) 0.150(3) Uani 1 1 d D U . . .
F2 F 0.59127(15) 0.4617(2) 0.35610(14) 0.1029(17) Uani 1 1 d D U . . .
F3 F 0.63368(13) 0.4859(2) 0.36513(16) 0.1047(19) Uani 1 1 d D U . . .
F4 F 0.60125(13) 0.52895(19) 0.38063(15) 0.0989(18) Uani 1 1 d D U . . .
F5 F 0.58509(15) 0.4645(2) 0.40014(16) 0.109(2) Uani 1 1 d D U . . .
F6 F 0.61900(13) 0.4206(2) 0.38641(15) 0.0950(17) Uani 1 1 d D U . . .
P2 P 0.61551(6) 0.24037(9) 0.34742(5) 0.0753(7) Uani 1 1 d D U . . .
F7 F 0.63593(16) 0.2723(3) 0.36758(13) 0.114(2) Uani 1 1 d D U . . .
F8 F 0.59463(12) 0.20951(18) 0.32748(11) 0.0804(14) Uani 1 1 d D U . . .
F9 F 0.60109(13) 0.28713(19) 0.33468(14) 0.0950(16) Uani 1 1 d D U . . .
F10 F 0.59514(16) 0.2388(3) 0.37048(13) 0.113(2) Uani 1 1 d D U . . .
F11 F 0.62989(18) 0.1937(3) 0.35966(18) 0.131(2) Uani 1 1 d D U . . .
F12 F 0.63606(12) 0.2426(2) 0.32465(12) 0.0818(14) Uani 1 1 d D U . . .
P3 P 0.65661(5) 0.53607(10) 0.26730(6) 0.0741(7) Uani 1 1 d D U . . .
F13 F 0.65469(14) 0.5241(3) 0.29983(14) 0.0849(17) Uani 0.823(6) 1 d D U P F 1
F14 F 0.65905(16) 0.5439(3) 0.23553(15) 0.0824(18) Uani 0.823(6) 1 d D U P F 1
F15 F 0.68843(14) 0.5445(3) 0.27514(17) 0.0853(17) Uani 0.823(6) 1 d D U P F 1
F16 F 0.66370(13) 0.4795(2) 0.26382(13) 0.0763(16) Uani 0.823(6) 1 d D U P F 1
F17 F 0.62546(13) 0.5221(3) 0.26071(15) 0.0873(17) Uani 0.823(6) 1 d D U P F 1
F18 F 0.65028(17) 0.5884(3) 0.27198(17) 0.0990(19) Uani 0.823(6) 1 d D U P F 1
F13' F 0.6595(6) 0.5552(12) 0.2976(5) 0.085(3) Uani 0.177(6) 1 d D U P F 2
F14' F 0.6502(7) 0.5349(13) 0.2321(5) 0.082(3) Uani 0.177(6) 1 d D U P F 2
F15' F 0.6691(6) 0.5946(8) 0.2599(6) 0.090(3) Uani 0.177(6) 1 d D U P F 2
F16' F 0.6849(5) 0.5227(11) 0.2671(7) 0.084(3) Uani 0.177(6) 1 d D U P F 2
F17' F 0.6406(6) 0.4965(9) 0.2702(6) 0.082(3) Uani 0.177(6) 1 d D U P F 2
F18' F 0.6273(5) 0.5726(10) 0.2620(6) 0.089(3) Uani 0.177(6) 1 d D U P F 2
P4 P 0.5000 0.39772(14) 0.2500 0.1068(15) Uani 1 2 d DS TU P . .
F19 F 0.5218(2) 0.4382(3) 0.2564(3) 0.168(4) Uani 1 1 d D U . . .
F20 F 0.4947(3) 0.3969(3) 0.2811(2) 0.175(4) Uani 1 1 d D U . . .
F21 F 0.47802(19) 0.3567(3) 0.2438(2) 0.139(3) Uani 1 1 d D U . . .
P5 P 0.64011(8) 0.41536(16) 0.53502(9) 0.1245(13) Uani 1 1 d D U . . .
F25 F 0.6600(2) 0.4574(4) 0.5408(3) 0.176(3) Uani 1 1 d D U . . .
F26 F 0.62109(15) 0.3716(3) 0.53091(14) 0.1129(19) Uani 1 1 d D U . . .
F27 F 0.66502(17) 0.3810(3) 0.5329(2) 0.147(3) Uani 1 1 d D U . . .
F28 F 0.6350(2) 0.4251(3) 0.5020(2) 0.153(3) Uani 1 1 d D U . . .
F29 F 0.61617(17) 0.4514(3) 0.53823(19) 0.148(3) Uani 1 1 d D U . . .
F30 F 0.64338(17) 0.4060(4) 0.56803(17) 0.148(3) Uani 1 1 d D U . . .
P6 P 0.33212(8) 0.30816(10) 0.27550(6) 0.0899(9) Uani 1 1 d D U . . .
F31 F 0.3514(2) 0.3186(3) 0.25329(17) 0.141(3) Uani 1 1 d D U . . .
F32 F 0.31313(18) 0.2983(3) 0.29832(16) 0.132(2) Uani 1 1 d D U . . .
F33 F 0.35378(16) 0.3314(2) 0.29901(14) 0.1066(18) Uani 1 1 d D U . . .
F34 F 0.31772(17) 0.3577(2) 0.26856(16) 0.114(2) Uani 1 1 d D U . . .
F35 F 0.3105(2) 0.2838(3) 0.25319(17) 0.142(3) Uani 1 1 d D U . . .
F36 F 0.34732(18) 0.2585(2) 0.28166(14) 0.118(2) Uani 1 1 d D U . . .
P7 P 0.21233(14) 0.3148(3) 0.33967(19) 0.1203(18) Uani 0.621(7) 1 d D U P G 1
F37 F 0.2418(3) 0.3228(5) 0.3299(3) 0.126(4) Uiso 0.621(7) 1 d D U P G 1
F38 F 0.1821(3) 0.3072(5) 0.3495(3) 0.137(3) Uiso 0.621(7) 1 d D U P G 1
F39 F 0.2282(3) 0.2933(5) 0.3666(3) 0.122(3) Uiso 0.621(7) 1 d D U P G 1
F40 F 0.2164(3) 0.3663(5) 0.3534(3) 0.136(3) Uiso 0.621(7) 1 d D U P G 1
F41 F 0.2003(3) 0.3349(6) 0.3118(3) 0.151(4) Uiso 0.621(7) 1 d D U P G 1
F42 F 0.2117(3) 0.2652(6) 0.3244(3) 0.147(4) Uiso 0.621(7) 1 d D U P G 1
P7' P 0.2074(2) 0.3231(4) 0.3576(3) 0.127(2) Uani 0.379(7) 1 d D U P G 2
F42' F 0.2015(5) 0.2777(6) 0.3373(4) 0.137(3) Uiso 0.379(7) 1 d D U P G 2
F40' F 0.2102(5) 0.3633(9) 0.3796(5) 0.147(8) Uiso 0.379(7) 1 d D U P G 2
F41' F 0.1980(6) 0.3569(7) 0.3307(6) 0.158(8) Uiso 0.379(7) 1 d D U P G 2
F38' F 0.1865(6) 0.2970(11) 0.3737(7) 0.180(10) Uiso 0.379(7) 1 d D U P G 2
F39' F 0.2258(5) 0.2959(10) 0.3783(4) 0.142(8) Uiso 0.379(7) 1 d D U P G 2
F37' F 0.2336(6) 0.3466(12) 0.3417(6) 0.165(8) Uiso 0.379(7) 1 d D U P G 2
P8 P 0.55068(7) 0.33619(14) 0.58864(6) 0.0966(9) Uani 1 1 d D U . . .
F43 F 0.54766(19) 0.3745(3) 0.61252(16) 0.134(2) Uani 1 1 d D U . . .
F44 F 0.55426(18) 0.3035(4) 0.56377(18) 0.147(3) Uani 1 1 d D U . . .
F45 F 0.52405(18) 0.3605(4) 0.57176(19) 0.156(3) Uani 1 1 d D U . . .
F46 F 0.56839(19) 0.3754(4) 0.57424(18) 0.149(3) Uani 1 1 d D U . . .
F47 F 0.57782(18) 0.3204(3) 0.60525(18) 0.142(3) Uani 1 1 d D U . . .
F48 F 0.5319(2) 0.3026(3) 0.6021(2) 0.147(3) Uani 1 1 d D U . . .
P9 P 0.55236(15) 0.0915(2) 0.08653(13) 0.1635(19) Uani 1 1 d D U . . .
F49 F 0.5677(3) 0.0829(5) 0.0604(3) 0.169(4) Uiso 0.769(8) 1 d D U P H 1
F50 F 0.5379(3) 0.1021(6) 0.1126(3) 0.168(4) Uiso 0.769(8) 1 d D U P H 1
F51 F 0.5813(3) 0.0827(5) 0.1067(3) 0.174(5) Uiso 0.769(8) 1 d D U P H 1
F52 F 0.5586(3) 0.1460(5) 0.0844(3) 0.178(4) Uiso 0.769(8) 1 d D U P H 1
F53 F 0.5258(3) 0.0973(5) 0.0657(3) 0.158(4) Uiso 0.769(8) 1 d D U P H 1
F54 F 0.5474(3) 0.0358(5) 0.0881(3) 0.177(4) Uiso 0.769(8) 1 d D U P H 1
F49' F 0.5439(8) 0.1290(13) 0.0627(7) 0.169(6) Uiso 0.231(8) 1 d D U P H 2
F50' F 0.5565(8) 0.0555(13) 0.1118(7) 0.178(6) Uiso 0.231(8) 1 d D U P H 2
F51' F 0.5835(6) 0.1028(16) 0.0883(9) 0.180(6) Uiso 0.231(8) 1 d D U P H 2
F52' F 0.5477(8) 0.1326(13) 0.1079(8) 0.167(7) Uiso 0.231(8) 1 d D U P H 2
F53' F 0.5185(5) 0.0817(15) 0.0840(9) 0.171(6) Uiso 0.231(8) 1 d D U P H 2
F54' F 0.5533(8) 0.0519(13) 0.0647(8) 0.171(6) Uiso 0.231(8) 1 d D U P H 2
P10 P 0.60328(16) 0.8980(2) 0.35786(15) 0.174(2) Uani 1 1 d D U . . .
F55 F 0.6158(5) 0.8665(8) 0.3811(4) 0.192(6) Uiso 0.551(9) 1 d D U P I 1
F56 F 0.5892(4) 0.9300(7) 0.3282(4) 0.179(6) Uiso 0.551(9) 1 d D U P I 1
F57 F 0.5723(4) 0.8779(7) 0.3564(4) 0.210(6) Uiso 0.551(9) 1 d D U P I 1
F58 F 0.6276(3) 0.9264(6) 0.3525(4) 0.166(5) Uiso 0.551(9) 1 d D U P I 1
F59 F 0.5937(4) 0.9396(7) 0.3776(4) 0.198(6) Uiso 0.551(9) 1 d D U P I 1
F60 F 0.6075(4) 0.8616(7) 0.3335(4) 0.183(6) Uiso 0.551(9) 1 d D U P I 1
F55' F 0.6306(5) 0.8635(9) 0.3757(5) 0.179(7) Uiso 0.449(9) 1 d D U P I 2
F56' F 0.5839(5) 0.9283(9) 0.3407(6) 0.195(6) Uiso 0.449(9) 1 d D U P I 2
F57' F 0.5903(5) 0.8512(8) 0.3506(5) 0.179(6) Uiso 0.449(9) 1 d D U P I 2
F58' F 0.6208(5) 0.9395(8) 0.3710(5) 0.178(6) Uiso 0.449(9) 1 d D U P I 2
F59' F 0.5871(5) 0.8993(11) 0.3853(5) 0.203(6) Uiso 0.449(9) 1 d D U P I 2
F60' F 0.6238(5) 0.8938(11) 0.3344(5) 0.199(6) Uiso 0.449(9) 1 d D U P I 2
N1Y N 0.31730(16) 0.3702(3) 0.17172(16) 0.090(2) Uani 1 1 d D U . J 4
C2Y C 0.3134(3) 0.3936(4) 0.14393(19) 0.097(3) Uani 1 1 d D U . J 4
H2YA H 0.2937 0.3999 0.1392 0.116 Uiso 1 1 calc R U . J 4
H2YB H 0.3227 0.4248 0.1457 0.116 Uiso 1 1 calc R U . J 4
C3Y C 0.3229(3) 0.3687(4) 0.1206(2) 0.099(3) Uani 1 1 d D U . J 4
H3YA H 0.3142 0.3370 0.1188 0.119 Uiso 1 1 calc R U . J 4
H3YB H 0.3428 0.3639 0.1244 0.119 Uiso 1 1 calc R U . J 4
C4Y C 0.3165(4) 0.3955(6) 0.0938(3) 0.135(4) Uani 1 1 d D U . J 4
H4YA H 0.3248 0.4274 0.0959 0.163 Uiso 1 1 calc R U . J 4
H4YB H 0.2965 0.3996 0.0899 0.163 Uiso 1 1 calc R U . J 4
C5Y C 0.3268(4) 0.3705(7) 0.0693(3) 0.154(6) Uani 1 1 d D U . J 4
H5YA H 0.3229 0.3901 0.0527 0.231 Uiso 1 1 calc R U . J 4
H5YB H 0.3176 0.3398 0.0663 0.231 Uiso 1 1 calc R U . J 4
H5YC H 0.3465 0.3655 0.0732 0.231 Uiso 1 1 calc R U . J 4
C6Y C 0.3466(2) 0.3591(5) 0.1823(3) 0.122(3) Uani 1 1 d D U . J 4
H6YA H 0.3463 0.3374 0.1982 0.147 Uiso 1 1 calc R U . J 4
H6YB H 0.3541 0.3409 0.1676 0.147 Uiso 1 1 calc R U . J 4
C7Y C 0.3656(2) 0.3958(5) 0.1908(4) 0.126(4) Uani 1 1 d D U . J 4
H7Y1 H 0.3672 0.4153 0.1742 0.151 Uiso 1 1 calc R U . J 4
H7Y2 H 0.3568 0.4161 0.2038 0.151 Uiso 1 1 calc R U . J 4
C8Y C 0.3915(3) 0.3872(6) 0.2029(4) 0.142(5) Uani 1 1 d D U . J 4
H8Y1 H 0.3895 0.3563 0.2121 0.171 Uiso 1 1 calc R U . J 4
H8Y2 H 0.4011 0.3798 0.1867 0.171 Uiso 1 1 calc R U . J 4
C9Y C 0.4128(4) 0.4098(7) 0.2216(5) 0.187(8) Uani 1 1 d D U . J 4
H9Y1 H 0.4292 0.4135 0.2122 0.280 Uiso 1 1 calc R U . J 4
H9Y2 H 0.4171 0.3900 0.2381 0.280 Uiso 1 1 calc R U . J 4
H9Y3 H 0.4066 0.4410 0.2271 0.280 Uiso 1 1 calc R U . J 4
C10Y C 0.3052(2) 0.4003(5) 0.1930(3) 0.109(3) Uani 1 1 d D U . J 4
H10Y H 0.3128 0.3891 0.2116 0.131 Uiso 1 1 calc R U . J 4
H10X H 0.3114 0.4333 0.1911 0.131 Uiso 1 1 calc R U . J 4
C11Y C 0.2758(2) 0.4008(5) 0.1919(3) 0.117(4) Uani 1 1 d D U . J 4
H199 H 0.2692 0.3678 0.1930 0.141 Uiso 1 1 calc R U . J 4
H198 H 0.2679 0.4142 0.1739 0.141 Uiso 1 1 calc R U . J 4
C12Y C 0.2659(3) 0.4300(5) 0.2155(3) 0.115(4) Uani 1 1 d D U . J 4
H1QA H 0.2743 0.4179 0.2336 0.138 Uiso 1 1 calc R U . J 4
H1WB H 0.2713 0.4636 0.2138 0.138 Uiso 1 1 calc R U . J 4
C13Y C 0.2356(3) 0.4262(6) 0.2135(3) 0.130(5) Uani 1 1 d D U . J 4
H177 H 0.2290 0.4446 0.2284 0.195 Uiso 1 1 calc R U . J 4
H178 H 0.2274 0.4385 0.1956 0.195 Uiso 1 1 calc R U . J 4
H179 H 0.2305 0.3928 0.2153 0.195 Uiso 1 1 calc R U . J 4
C14Y C 0.3038(3) 0.3205(4) 0.1692(3) 0.120(3) Uani 1 1 d D U . J 4
H14A H 0.2853 0.3247 0.1592 0.144 Uiso 1 1 calc R U . J 4
H14B H 0.3142 0.3012 0.1571 0.144 Uiso 1 1 calc R U . J 4
C15Y C 0.3012(4) 0.2928(6) 0.1935(3) 0.158(5) Uani 1 1 d D U . J 4
H15A H 0.2942 0.3133 0.2076 0.190 Uiso 1 1 calc R U . J 4
H15B H 0.3194 0.2811 0.2013 0.190 Uiso 1 1 calc R U . J 4
C16Y C 0.2827(5) 0.2519(7) 0.1879(5) 0.197(7) Uani 1 1 d D U . J 4
H164 H 0.2861 0.2327 0.2050 0.236 Uiso 1 1 calc R U . J 4
H165 H 0.2644 0.2658 0.1882 0.236 Uiso 1 1 calc R U . J 4
C17Y C 0.2788(6) 0.2178(7) 0.1668(4) 0.205(9) Uani 1 1 d D U . J 4
H17A H 0.2643 0.1960 0.1705 0.308 Uiso 1 1 calc R U . J 4
H17G H 0.2737 0.2337 0.1490 0.308 Uiso 1 1 calc R U . J 4
H17H H 0.2957 0.2000 0.1660 0.308 Uiso 1 1 calc R U . J 4
N1X N 0.5007(5) -0.0612(9) 0.0610(5) 0.183(9) Uiso 0.5 1 d D U P K 1
C2X C 0.4911(7) -0.0154(9) 0.0732(6) 0.170(11) Uiso 0.5 1 d D U P K 1
H2XA H 0.5065 0.0071 0.0761 0.204 Uiso 0.5 1 calc R U P K 1
H2XB H 0.4768 -0.0009 0.0598 0.204 Uiso 0.5 1 calc R U P K 1
C3X C 0.4797(8) -0.0229(11) 0.1003(6) 0.155(10) Uiso 0.5 1 d D U P K 1
H3XX H 0.4923 -0.0431 0.1126 0.186 Uiso 0.5 1 calc R U P K 1
H3XB H 0.4620 -0.0392 0.0970 0.186 Uiso 0.5 1 calc R U P K 1
C4X C 0.4762(7) 0.0249(10) 0.1142(6) 0.132(9) Uiso 0.5 1 d D U P K 1
H4XA H 0.4936 0.0425 0.1159 0.159 Uiso 0.5 1 calc R U P K 1
H4XB H 0.4624 0.0439 0.1026 0.159 Uiso 0.5 1 calc R U P K 1
C5X C 0.4678(8) 0.0183(13) 0.1413(6) 0.158(12) Uiso 0.5 1 d D U P K 1
H5XA H 0.4532 0.0407 0.1439 0.237 Uiso 0.5 1 calc R U P K 1
H5XB H 0.4833 0.0239 0.1554 0.237 Uiso 0.5 1 calc R U P K 1
H5XC H 0.4612 -0.0142 0.1430 0.237 Uiso 0.5 1 calc R U P K 1
C6X C 0.5256(7) -0.0800(13) 0.0793(7) 0.206(13) Uiso 0.5 1 d D U P K 1
H6XA H 0.5382 -0.0532 0.0841 0.247 Uiso 0.5 1 calc R U P K 1
H6XB H 0.5196 -0.0919 0.0967 0.247 Uiso 0.5 1 calc R U P K 1
C7X C 0.5410(10) -0.1183(15) 0.0672(9) 0.224(15) Uiso 0.5 1 d D U P K 1
H7XA H 0.5530 -0.1033 0.0549 0.268 Uiso 0.5 1 calc R U P K 1
H7XB H 0.5277 -0.1379 0.0553 0.268 Uiso 0.5 1 calc R U P K 1
C8X C 0.5580(11) -0.1510(16) 0.0862(11) 0.244(18) Uiso 0.5 1 d D U P K 1
H8XA H 0.5515 -0.1508 0.1047 0.293 Uiso 0.5 1 calc R U P K 1
H8XB H 0.5771 -0.1402 0.0884 0.293 Uiso 0.5 1 calc R U P K 1
C9X C 0.5562(15) -0.2018(16) 0.0743(15) 0.30(3) Uiso 0.5 1 d D U P K 1
H9XA H 0.5674 -0.2231 0.0868 0.454 Uiso 0.5 1 calc R U P K 1
H9XB H 0.5373 -0.2125 0.0724 0.454 Uiso 0.5 1 calc R U P K 1
H9XC H 0.5629 -0.2019 0.0561 0.454 Uiso 0.5 1 calc R U P K 1
C10X C 0.4776(6) -0.0971(12) 0.0612(9) 0.209(13) Uiso 0.5 1 d D U P K 1
H10Q H 0.4832 -0.1270 0.0529 0.251 Uiso 0.5 1 calc R U P K 1
H10W H 0.4750 -0.1039 0.0807 0.251 Uiso 0.5 1 calc R U P K 1
C11X C 0.4506(7) -0.0816(18) 0.0459(11) 0.227(15) Uiso 0.5 1 d D U P K 1
H11A H 0.4514 -0.0834 0.0257 0.273 Uiso 0.5 1 calc R U P K 1
H11B H 0.4469 -0.0483 0.0507 0.273 Uiso 0.5 1 calc R U P K 1
C12X C 0.4277(8) -0.113(2) 0.0536(12) 0.250(18) Uiso 0.5 1 d D U P K 1
H1EA H 0.4314 -0.1461 0.0481 0.300 Uiso 0.5 1 calc R U P K 1
H1RB H 0.4281 -0.1128 0.0740 0.300 Uiso 0.5 1 calc R U P K 1
C13X C 0.3995(8) -0.100(2) 0.0409(12) 0.25(2) Uiso 0.5 1 d D U P K 1
H13A H 0.4006 -0.0814 0.0240 0.373 Uiso 0.5 1 calc R U P K 1
H13B H 0.3907 -0.0805 0.0541 0.373 Uiso 0.5 1 calc R U P K 1
H13C H 0.3888 -0.1285 0.0364 0.373 Uiso 0.5 1 calc R U P K 1
C14X C 0.5074(9) -0.0534(15) 0.0316(6) 0.224(14) Uiso 0.5 1 d D U P K 1
H1AK H 0.5164 -0.0827 0.0262 0.269 Uiso 0.5 1 calc R U P K 1
H1AJ H 0.4897 -0.0514 0.0197 0.269 Uiso 0.5 1 calc R U P K 1
C15X C 0.5240(11) -0.0135(16) 0.0237(10) 0.254(16) Uiso 0.5 1 d D U P K 1
H1QQ H 0.5389 -0.0074 0.0389 0.304 Uiso 0.5 1 calc R U P K 1
H1RR H 0.5126 0.0153 0.0214 0.304 Uiso 0.5 1 calc R U P K 1
C16X C 0.5366(10) -0.023(2) -0.0034(9) 0.242(18) Uiso 0.5 1 d D U P K 1
H16A H 0.5352 -0.0567 -0.0083 0.291 Uiso 0.5 1 calc R U P K 1
H16B H 0.5269 -0.0040 -0.0187 0.291 Uiso 0.5 1 calc R U P K 1
C17X C 0.5662(10) -0.008(3) 0.0016(13) 0.29(3) Uiso 0.5 1 d D U P K 1
H17X H 0.5748 -0.0132 -0.0153 0.431 Uiso 0.5 1 calc R U P K 1
H17Y H 0.5673 0.0259 0.0064 0.431 Uiso 0.5 1 calc R U P K 1
H17Z H 0.5756 -0.0265 0.0168 0.431 Uiso 0.5 1 calc R U P K 1
C85Z C 0.5147(7) -0.2115(12) 0.1365(9) 0.247(16) Uiso 0.5 1 d G U P L 2
H85Z H 0.5262 -0.2374 0.1332 0.296 Uiso 0.5 1 calc R U P L 2
C86Z C 0.5216(7) -0.1821(17) 0.1592(8) 0.278(17) Uiso 0.5 1 d G U P L 2
H86Z H 0.5378 -0.1879 0.1714 0.334 Uiso 0.5 1 calc R U P L 2
C87Z C 0.5049(9) -0.1443(15) 0.1641(6) 0.261(16) Uiso 0.5 1 d G U P L 2
H87Z H 0.5096 -0.1242 0.1797 0.313 Uiso 0.5 1 calc R U P L 2
C88Z C 0.4812(8) -0.1358(10) 0.1464(8) 0.198(13) Uiso 0.5 1 d G U P L 2
H88Z H 0.4698 -0.1099 0.1497 0.237 Uiso 0.5 1 calc R U P L 2
C89Z C 0.4743(6) -0.1652(12) 0.1237(7) 0.174(12) Uiso 0.5 1 d G U P L 2
H89Z H 0.4582 -0.1594 0.1116 0.209 Uiso 0.5 1 calc R U P L 2
C90Z C 0.4911(8) -0.2030(11) 0.1188(6) 0.183(13) Uiso 0.5 1 d G U P L 2
H90Z H 0.4864 -0.2231 0.1033 0.219 Uiso 0.5 1 calc R U P L 2
C1Z C 0.5774(2) 0.2590(3) 0.07115(19) 0.116(3) Uani 1 1 d G U . . .
H1Z H 0.5824 0.2283 0.0657 0.139 Uiso 1 1 calc R U . . .
C2Z C 0.5751(2) 0.2685(3) 0.09882(17) 0.130(4) Uani 1 1 d G U . . .
H2Z H 0.5786 0.2442 0.1123 0.156 Uiso 1 1 calc R U . . .
C3Z C 0.5677(2) 0.3135(4) 0.10679(14) 0.138(4) Uani 1 1 d G U . . .
H3Z H 0.5661 0.3200 0.1257 0.166 Uiso 1 1 calc R U . . .
C4Z C 0.5626(2) 0.3491(3) 0.08710(19) 0.122(4) Uani 1 1 d G U . . .
H4Z H 0.5576 0.3799 0.0925 0.146 Uiso 1 1 calc R U . . .
C5Z C 0.56491(18) 0.3397(3) 0.05944(17) 0.104(3) Uani 1 1 d G U . . .
H5Z H 0.5614 0.3640 0.0460 0.125 Uiso 1 1 calc R U . . .
C6Z C 0.57228(18) 0.2946(3) 0.05146(13) 0.108(3) Uani 1 1 d G U . . .
H6Z H 0.5738 0.2882 0.0326 0.130 Uiso 1 1 calc R U . . .
C7Z C 0.7061(3) 0.1393(4) 0.4072(3) 0.185(7) Uiso 1 1 d G U . . .
H7Z H 0.7046 0.1074 0.4011 0.222 Uiso 1 1 calc R U . . .
C8Z C 0.7242(3) 0.1510(5) 0.4303(3) 0.194(8) Uiso 1 1 d G U . . .
H8Z H 0.7351 0.1270 0.4399 0.233 Uiso 1 1 calc R U . . .
C9Z C 0.7265(3) 0.1978(6) 0.4393(2) 0.184(7) Uiso 1 1 d G U . . .
H9Z H 0.7389 0.2057 0.4551 0.221 Uiso 1 1 calc R U . . .
C10Z C 0.7107(3) 0.2328(4) 0.4253(3) 0.157(6) Uiso 1 1 d G U . . .
H10Z H 0.7122 0.2648 0.4314 0.188 Uiso 1 1 calc R U . . .
C11Z C 0.6926(3) 0.2211(4) 0.4022(3) 0.165(6) Uiso 1 1 d G U . . .
H11Z H 0.6817 0.2451 0.3926 0.198 Uiso 1 1 calc R U . . .
C12Z C 0.6903(3) 0.1744(5) 0.3932(2) 0.150(6) Uiso 1 1 d G U . . .
H12Z H 0.6779 0.1664 0.3774 0.180 Uiso 1 1 calc R U . . .
C13Z C 0.7326(3) 0.4478(5) 0.0418(3) 0.184(7) Uiso 1 1 d G U . . .
H13Z H 0.7208 0.4283 0.0298 0.221 Uiso 1 1 calc R U . . .
C14Z C 0.7575(3) 0.4302(4) 0.0538(3) 0.202(8) Uiso 1 1 d G U . . .
H14Z H 0.7627 0.3987 0.0501 0.242 Uiso 1 1 calc R U . . .
C15Z C 0.7747(2) 0.4588(5) 0.0714(3) 0.188(7) Uiso 1 1 d G U . . .
H15Z H 0.7917 0.4468 0.0796 0.225 Uiso 1 1 calc R U . . .
C16Z C 0.7671(2) 0.5050(5) 0.0768(2) 0.146(5) Uiso 1 1 d G U . . .
H16Z H 0.7789 0.5246 0.0888 0.175 Uiso 1 1 calc R U . . .
C17Z C 0.7422(3) 0.5226(4) 0.0647(3) 0.149(6) Uiso 1 1 d G U . . .
H1ZZ H 0.7370 0.5541 0.0685 0.179 Uiso 1 1 calc R U . . .
C18Z C 0.7250(2) 0.4940(5) 0.0472(3) 0.155(6) Uiso 1 1 d G U . . .
H18Z H 0.7080 0.5060 0.0390 0.186 Uiso 1 1 calc R U . . .
C19Z C 0.7598(3) 0.3052(4) 0.3927(3) 0.169(7) Uiso 1 1 d G U . . .
H19Z H 0.7537 0.2754 0.3987 0.202 Uiso 1 1 calc R U . . .
C20Z C 0.7753(3) 0.3073(4) 0.3707(3) 0.145(5) Uiso 1 1 d G U . . .
H20Z H 0.7797 0.2790 0.3617 0.174 Uiso 1 1 calc R U . . .
C21Z C 0.7842(2) 0.3508(5) 0.3619(2) 0.142(5) Uiso 1 1 d G U . . .
H21Z H 0.7948 0.3523 0.3469 0.170 Uiso 1 1 calc R U . . .
C22Z C 0.7776(3) 0.3922(4) 0.3751(3) 0.144(5) Uiso 1 1 d G U . . .
H22Z H 0.7838 0.4220 0.3691 0.173 Uiso 1 1 calc R U . . .
C23Z C 0.7622(3) 0.3901(4) 0.3971(3) 0.175(7) Uiso 1 1 d G U . . .
H23Z H 0.7577 0.4184 0.4061 0.209 Uiso 1 1 calc R U . . .
C24Z C 0.7532(3) 0.3466(6) 0.4059(2) 0.190(7) Uiso 1 1 d G U . . .
H24Z H 0.7426 0.3451 0.4209 0.228 Uiso 1 1 calc R U . . .
C25Z C 0.1242(4) 0.3972(9) 0.2644(6) 0.117(7) Uiso 0.48(3) 1 d G U P M 1
H25Z H 0.1109 0.3960 0.2769 0.140 Uiso 0.48(3) 1 calc R U P M 1
C26Z C 0.1163(4) 0.4027(11) 0.2362(6) 0.137(8) Uiso 0.48(3) 1 d G U P M 1
H26Z H 0.0975 0.4051 0.2294 0.164 Uiso 0.48(3) 1 calc R U P M 1
C27Z C 0.1358(5) 0.4045(11) 0.2180(6) 0.155(8) Uiso 0.48(3) 1 d G U P M 1
H27Z H 0.1304 0.4082 0.1987 0.186 Uiso 0.48(3) 1 calc R U P M 1
C28Z C 0.1633(5) 0.4009(10) 0.2279(6) 0.137(8) Uiso 0.48(3) 1 d G U P M 1
H28Z H 0.1766 0.4022 0.2154 0.165 Uiso 0.48(3) 1 calc R U P M 1
C29Z C 0.1712(3) 0.3955(9) 0.2561(6) 0.105(7) Uiso 0.48(3) 1 d G U P M 1
H299 H 0.1900 0.3930 0.2629 0.126 Uiso 0.48(3) 1 calc R U P M 1
C30Z C 0.1517(4) 0.3936(8) 0.2744(6) 0.096(6) Uiso 0.48(3) 1 d G U P M 1
H301 H 0.1571 0.3899 0.2936 0.116 Uiso 0.48(3) 1 calc R U P M 1
C25U C 0.1350(4) 0.4181(9) 0.2302(6) 0.136(7) Uiso 0.52(3) 1 d G U P M 2
H25U H 0.1305 0.4257 0.2112 0.163 Uiso 0.52(3) 1 calc R U P M 2
C26U C 0.1147(3) 0.4170(10) 0.2477(6) 0.145(8) Uiso 0.52(3) 1 d G U P M 2
H26U H 0.0964 0.4239 0.2406 0.174 Uiso 0.52(3) 1 calc R U P M 2
C27U C 0.1212(4) 0.4059(9) 0.2755(6) 0.122(7) Uiso 0.52(3) 1 d G U P M 2
H27U H 0.1073 0.4051 0.2874 0.146 Uiso 0.52(3) 1 calc R U P M 2
C28U C 0.1480(4) 0.3958(8) 0.2859(5) 0.104(6) Uiso 0.52(3) 1 d G U P M 2
H28U H 0.1524 0.3882 0.3049 0.125 Uiso 0.52(3) 1 calc R U P M 2
C29U C 0.1682(3) 0.3969(8) 0.2685(6) 0.121(7) Uiso 0.52(3) 1 d G U P M 2
H29U H 0.1865 0.3901 0.2756 0.145 Uiso 0.52(3) 1 calc R U P M 2
C30U C 0.1618(4) 0.4081(9) 0.2406(6) 0.121(7) Uiso 0.52(3) 1 d G U P M 2
H30U H 0.1756 0.4088 0.2287 0.146 Uiso 0.52(3) 1 calc R U P M 2
C31Z C 0.7176(4) 0.5327(7) 0.3967(3) 0.108(3) Uiso 0.562(14) 1 d G U P N 1
H31Z H 0.7092 0.5381 0.4129 0.129 Uiso 0.562(14) 1 calc R U P N 1
C32Z C 0.7456(3) 0.5263(7) 0.3986(3) 0.107(3) Uiso 0.562(14) 1 d G U P N 1
H32Z H 0.7563 0.5273 0.4161 0.129 Uiso 0.562(14) 1 calc R U P N 1
C33Z C 0.7580(2) 0.5183(7) 0.3748(3) 0.102(3) Uiso 0.562(14) 1 d G U P N 1
H33Z H 0.7771 0.5139 0.3761 0.123 Uiso 0.562(14) 1 calc R U P N 1
C34Z C 0.7423(3) 0.5169(7) 0.3491(3) 0.104(3) Uiso 0.562(14) 1 d G U P N 1
H34Z H 0.7508 0.5115 0.3328 0.125 Uiso 0.562(14) 1 calc R U P N 1
C35Z C 0.7143(3) 0.5233(7) 0.3472(3) 0.105(3) Uiso 0.562(14) 1 d G U P N 1
H35Z H 0.7036 0.5223 0.3296 0.126 Uiso 0.562(14) 1 calc R U P N 1
C36Z C 0.7020(2) 0.5312(7) 0.3710(4) 0.106(3) Uiso 0.562(14) 1 d G U P N 1
H36Z H 0.6828 0.5357 0.3697 0.127 Uiso 0.562(14) 1 calc R U P N 1
C73Z C 0.7038(6) 0.1049(12) 0.0496(6) 0.184(7) Uiso 0.5 1 d G U P O 1
H73Z H 0.6897 0.1226 0.0565 0.221 Uiso 0.5 1 calc R U P O 1
C74Z C 0.6997(6) 0.0575(12) 0.0425(7) 0.187(7) Uiso 0.5 1 d G U P O 1
H74Z H 0.6827 0.0428 0.0445 0.225 Uiso 0.5 1 calc R U P O 1
C75Z C 0.7203(7) 0.0316(9) 0.0324(6) 0.189(7) Uiso 0.5 1 d G U P O 1
H75Z H 0.7174 -0.0008 0.0276 0.227 Uiso 0.5 1 calc R U P O 1
C76Z C 0.7450(6) 0.0531(12) 0.0295(6) 0.187(7) Uiso 0.5 1 d G U P O 1
H76Z H 0.7591 0.0354 0.0226 0.224 Uiso 0.5 1 calc R U P O 1
C77Z C 0.7492(6) 0.1005(12) 0.0366(8) 0.186(7) Uiso 0.5 1 d G U P O 1
H77Z H 0.7661 0.1151 0.0346 0.224 Uiso 0.5 1 calc R U P O 1
C78Z C 0.7286(7) 0.1264(9) 0.0466(8) 0.186(7) Uiso 0.5 1 d G U P O 1
H78Z H 0.7314 0.1587 0.0515 0.223 Uiso 0.5 1 calc R U P O 1
C31V C 0.7466(3) 0.5249(10) 0.3573(4) 0.105(3) Uiso 0.438(14) 1 d G U P N 2
H31V H 0.7620 0.5265 0.3474 0.126 Uiso 0.438(14) 1 calc R U P N 2
C32V C 0.7205(4) 0.5252(10) 0.3430(3) 0.104(3) Uiso 0.438(14) 1 d G U P N 2
H32V H 0.7181 0.5270 0.3234 0.125 Uiso 0.438(14) 1 calc R U P N 2
C33V C 0.6979(3) 0.5229(9) 0.3575(4) 0.102(3) Uiso 0.438(14) 1 d G U P N 2
H33V H 0.6801 0.5230 0.3477 0.123 Uiso 0.438(14) 1 calc R U P N 2
C34V C 0.7015(4) 0.5202(8) 0.3862(4) 0.104(3) Uiso 0.438(14) 1 d G U P N 2
H34V H 0.6860 0.5186 0.3961 0.125 Uiso 0.438(14) 1 calc R U P N 2
C35V C 0.7275(5) 0.5200(9) 0.4005(3) 0.108(3) Uiso 0.438(14) 1 d G U P N 2
H35V H 0.7299 0.5182 0.4201 0.129 Uiso 0.438(14) 1 calc R U P N 2
C36V C 0.7501(3) 0.5223(9) 0.3860(4) 0.108(3) Uiso 0.438(14) 1 d G U P N 2
H36V H 0.7679 0.5221 0.3958 0.129 Uiso 0.438(14) 1 calc R U P N 2
C37Z C 0.6416(5) 0.1893(8) 0.0801(3) 0.164(5) Uiso 0.693(12) 1 d G U P P 1
H37Z H 0.6466 0.1962 0.0991 0.197 Uiso 0.693(12) 1 calc R U P P 1
C38Z C 0.6235(4) 0.1527(7) 0.0724(4) 0.167(5) Uiso 0.693(12) 1 d G U P P 1
H38Z H 0.6161 0.1345 0.0861 0.201 Uiso 0.693(12) 1 calc R U P P 1
C39Z C 0.6162(4) 0.1426(6) 0.0445(5) 0.171(5) Uiso 0.693(12) 1 d G U P P 1
H39Z H 0.6039 0.1175 0.0392 0.205 Uiso 0.693(12) 1 calc R U P P 1
C40Z C 0.6270(4) 0.1692(8) 0.0244(3) 0.174(5) Uiso 0.693(12) 1 d G U P P 1
H40Z H 0.6221 0.1623 0.0053 0.209 Uiso 0.693(12) 1 calc R U P P 1
C41Z C 0.6451(4) 0.2058(7) 0.0321(4) 0.172(5) Uiso 0.693(12) 1 d G U P P 1
H41Z H 0.6525 0.2240 0.0184 0.207 Uiso 0.693(12) 1 calc R U P P 1
C42Z C 0.6524(4) 0.2159(6) 0.0600(5) 0.167(4) Uiso 0.693(12) 1 d G U P P 1
H42Z H 0.6648 0.2409 0.0653 0.200 Uiso 0.693(12) 1 calc R U P P 1
C37V C 0.6842(8) 0.1808(18) 0.0541(9) 0.169(5) Uiso 0.307(12) 1 d G U P P 2
H37V H 0.7015 0.1869 0.0484 0.203 Uiso 0.307(12) 1 calc R U P P 2
C38V C 0.6709(10) 0.2162(14) 0.0671(9) 0.166(5) Uiso 0.307(12) 1 d G U P P 2
H38V H 0.6791 0.2464 0.0703 0.199 Uiso 0.307(12) 1 calc R U P P 2
C39V C 0.6454(10) 0.2074(16) 0.0755(9) 0.165(5) Uiso 0.307(12) 1 d G U P P 2
H39V H 0.6363 0.2316 0.0844 0.198 Uiso 0.307(12) 1 calc R U P P 2
C40V C 0.6333(8) 0.1632(19) 0.0709(10) 0.167(4) Uiso 0.307(12) 1 d G U P P 2
H40V H 0.6160 0.1572 0.0766 0.200 Uiso 0.307(12) 1 calc R U P P 2
C41V C 0.6466(10) 0.1278(14) 0.0578(10) 0.170(5) Uiso 0.307(12) 1 d G U P P 2
H41V H 0.6384 0.0976 0.0547 0.204 Uiso 0.307(12) 1 calc R U P P 2
C42V C 0.6721(10) 0.1366(16) 0.0495(9) 0.171(5) Uiso 0.307(12) 1 d G U P P 2
H42V H 0.6812 0.1124 0.0406 0.206 Uiso 0.307(12) 1 calc R U P P 2
C43Z C 0.5476(5) -0.0547(8) 0.1955(4) 0.148(10) Uiso 0.5 1 d G U P Q 2
H43Z H 0.5412 -0.0652 0.2121 0.178 Uiso 0.5 1 calc R U P Q 2
C44Z C 0.5363(4) -0.0148(7) 0.1819(4) 0.119(8) Uiso 0.5 1 d G U P Q 2
H44Z H 0.5221 0.0020 0.1891 0.143 Uiso 0.5 1 calc R U P Q 2
C45Z C 0.5458(4) 0.0007(6) 0.1577(4) 0.120(8) Uiso 0.5 1 d G U P Q 2
H45Z H 0.5380 0.0279 0.1483 0.143 Uiso 0.5 1 calc R U P Q 2
C46Z C 0.5666(4) -0.0238(7) 0.1470(3) 0.095(6) Uiso 0.5 1 d G U P Q 2
H46Z H 0.5731 -0.0133 0.1305 0.115 Uiso 0.5 1 calc R U P Q 2
C47Z C 0.5779(4) -0.0637(7) 0.1606(4) 0.148(10) Uiso 0.5 1 d G U P Q 2
H47Z H 0.5922 -0.0804 0.1534 0.178 Uiso 0.5 1 calc R U P Q 2
C48Z C 0.5685(5) -0.0791(6) 0.1849(4) 0.144(9) Uiso 0.5 1 d G U P Q 2
H48Z H 0.5762 -0.1064 0.1942 0.172 Uiso 0.5 1 calc R U P Q 2
C49Z C 0.5305(5) 0.7480(8) 0.1836(4) 0.133(8) Uiso 0.5 1 d G U P R 1
H49Z H 0.5380 0.7608 0.1681 0.159 Uiso 0.5 1 calc R U P R 1
C50Z C 0.5165(5) 0.7773(6) 0.2001(5) 0.136(9) Uiso 0.5 1 d G U P R 1
H50Z H 0.5145 0.8101 0.1958 0.163 Uiso 0.5 1 calc R U P R 1
C51Z C 0.5056(4) 0.7587(7) 0.2228(4) 0.137(9) Uiso 0.5 1 d G U P R 1
H51Z H 0.4961 0.7787 0.2340 0.165 Uiso 0.5 1 calc R U P R 1
C52Z C 0.5086(4) 0.7107(8) 0.2290(4) 0.134(8) Uiso 0.5 1 d G U P R 1
H52Z H 0.5011 0.6980 0.2445 0.161 Uiso 0.5 1 calc R U P R 1
C53Z C 0.5225(5) 0.6814(6) 0.2125(5) 0.128(8) Uiso 0.5 1 d G U P R 1
H53Z H 0.5245 0.6486 0.2168 0.154 Uiso 0.5 1 calc R U P R 1
C54Z C 0.5334(5) 0.7001(8) 0.1898(5) 0.133(9) Uiso 0.5 1 d G U P R 1
H54Z H 0.5430 0.6800 0.1786 0.160 Uiso 0.5 1 calc R U P R 1
N6S N 0.5187(7) 0.7246(11) 0.2032(7) 0.166(9) Uiso 0.5 1 d D U P S 2
C11S C 0.5284(8) 0.6875(13) 0.1987(9) 0.139(8) Uiso 0.5 1 d D U P S 2
C12S C 0.5464(9) 0.6474(13) 0.1979(9) 0.185(14) Uiso 0.5 1 d D U P S 2
H12I H 0.5605 0.6483 0.1859 0.278 Uiso 0.5 1 d R U P S 2
H12J H 0.5361 0.6187 0.1946 0.278 Uiso 0.5 1 d R U P S 2
H12K H 0.5545 0.6484 0.2168 0.278 Uiso 0.5 1 d R U P S 2
C55Z C 0.6591(5) 0.0320(8) 0.5037(5) 0.154(10) Uiso 0.5 1 d G U P T 1
H55Z H 0.6523 0.0056 0.5129 0.185 Uiso 0.5 1 calc R U P T 1
C56Z C 0.6774(5) 0.0251(7) 0.4846(5) 0.158(10) Uiso 0.5 1 d G U P T 1
H56Z H 0.6832 -0.0061 0.4807 0.190 Uiso 0.5 1 calc R U P T 1
C57Z C 0.6874(5) 0.0637(10) 0.4712(5) 0.157(10) Uiso 0.5 1 d G U P T 1
H57Z H 0.6999 0.0590 0.4581 0.188 Uiso 0.5 1 calc R U P T 1
C58Z C 0.6790(5) 0.1093(8) 0.4770(5) 0.157(10) Uiso 0.5 1 d G U P T 1
H58Z H 0.6858 0.1357 0.4678 0.189 Uiso 0.5 1 calc R U P T 1
C59Z C 0.6606(5) 0.1162(7) 0.4961(5) 0.147(10) Uiso 0.5 1 d G U P T 1
H59Z H 0.6549 0.1474 0.5000 0.177 Uiso 0.5 1 calc R U P T 1
C60Z C 0.6507(5) 0.0776(10) 0.5095(5) 0.161(10) Uiso 0.5 1 d G U P T 1
H60Z H 0.6381 0.0823 0.5226 0.193 Uiso 0.5 1 calc R U P T 1
C61Z C 0.7547(6) 0.3316(10) 0.4775(6) 0.167(6) Uiso 0.5 1 d G U P U 1
H61Z H 0.7654 0.3131 0.4666 0.200 Uiso 0.5 1 calc R U P U 1
C62Z C 0.7337(6) 0.3105(7) 0.4896(6) 0.165(6) Uiso 0.5 1 d G U P U 1
H62Z H 0.7300 0.2776 0.4869 0.198 Uiso 0.5 1 calc R U P U 1
C63Z C 0.7180(5) 0.3374(10) 0.5056(6) 0.164(6) Uiso 0.5 1 d G U P U 1
H63Z H 0.7036 0.3230 0.5139 0.197 Uiso 0.5 1 calc R U P U 1
C64Z C 0.7234(5) 0.3855(10) 0.5095(5) 0.164(6) Uiso 0.5 1 d G U P U 1
H64Z H 0.7127 0.4039 0.5205 0.197 Uiso 0.5 1 calc R U P U 1
C65Z C 0.7444(6) 0.4066(7) 0.4974(6) 0.166(6) Uiso 0.5 1 d G U P U 1
H65Z H 0.7481 0.4394 0.5001 0.200 Uiso 0.5 1 calc R U P U 1
C66Z C 0.7601(5) 0.3796(10) 0.4814(6) 0.167(6) Uiso 0.5 1 d G U P U 1
H66Z H 0.7745 0.3940 0.4731 0.200 Uiso 0.5 1 calc R U P U 1
C61U C 0.7744(11) 0.404(2) 0.4758(12) 0.167(6) Uiso 0.25 1 d G U P V 2
H61U H 0.7882 0.4246 0.4709 0.201 Uiso 0.25 1 calc R U P V 2
C62U C 0.7503(12) 0.4225(15) 0.4833(12) 0.167(6) Uiso 0.25 1 d G U P V 2
H62U H 0.7477 0.4559 0.4835 0.201 Uiso 0.25 1 calc R U P V 2
C63U C 0.7301(9) 0.392(2) 0.4905(11) 0.166(6) Uiso 0.25 1 d G U P V 2
H63U H 0.7137 0.4050 0.4956 0.199 Uiso 0.25 1 calc R U P V 2
C64U C 0.7340(10) 0.3435(19) 0.4902(12) 0.166(6) Uiso 0.25 1 d G U P V 2
H64U H 0.7202 0.3229 0.4951 0.199 Uiso 0.25 1 calc R U P V 2
C65U C 0.7581(12) 0.3250(15) 0.4827(13) 0.166(6) Uiso 0.25 1 d G U P V 2
H65U H 0.7608 0.2916 0.4825 0.200 Uiso 0.25 1 calc R U P V 2
C66U C 0.7783(10) 0.355(2) 0.4755(12) 0.167(6) Uiso 0.25 1 d G U P V 2
H66U H 0.7948 0.3425 0.4704 0.201 Uiso 0.25 1 calc R U P V 2
C68Z C 0.5946(5) 0.7514(8) 0.1606(5) 0.151(10) Uiso 0.5 1 d G U P W 2
H68Z H 0.5840 0.7237 0.1565 0.181 Uiso 0.5 1 calc R U P W 2
C67Z C 0.6011(4) 0.7659(7) 0.1879(4) 0.116(8) Uiso 0.5 1 d G U P W 2
H67Z H 0.5949 0.7481 0.2025 0.139 Uiso 0.5 1 calc R U P W 2
C69Z C 0.6166(5) 0.8065(8) 0.1938(4) 0.135(9) Uiso 0.5 1 d G U P W 2
H69Z H 0.6210 0.8164 0.2125 0.162 Uiso 0.5 1 calc R U P W 2
C70Z C 0.6257(5) 0.8325(8) 0.1725(6) 0.177(12) Uiso 0.5 1 d G U P W 2
H70Z H 0.6363 0.8602 0.1766 0.212 Uiso 0.5 1 calc R U P W 2
C71Z C 0.6192(6) 0.8180(10) 0.1452(5) 0.187(12) Uiso 0.5 1 d G U P W 2
H71Z H 0.6255 0.8358 0.1306 0.224 Uiso 0.5 1 calc R U P W 2
C72Z C 0.6037(6) 0.7774(10) 0.1393(4) 0.178(12) Uiso 0.5 1 d G U P W 2
H72Z H 0.5993 0.7675 0.1206 0.213 Uiso 0.5 1 calc R U P W 2
C79Z C 0.5038(5) 0.1985(11) 0.5212(7) 0.237(11) Uiso 0.715(14) 1 d G U P X 1
H79Z H 0.5220 0.1869 0.5237 0.284 Uiso 0.715(14) 1 calc R U P X 1
C80Z C 0.4960(6) 0.2339(11) 0.5385(5) 0.241(12) Uiso 0.715(14) 1 d G U P X 1
H80Z H 0.5089 0.2465 0.5527 0.290 Uiso 0.715(14) 1 calc R U P X 1
C81Z C 0.4695(7) 0.2509(9) 0.5350(6) 0.247(12) Uiso 0.715(14) 1 d G U P X 1
H81Z H 0.4641 0.2751 0.5468 0.297 Uiso 0.715(14) 1 calc R U P X 1
C82Z C 0.4507(5) 0.2325(11) 0.5142(7) 0.236(11) Uiso 0.715(14) 1 d G U P X 1
H82Z H 0.4326 0.2441 0.5118 0.284 Uiso 0.715(14) 1 calc R U P X 1
C83Z C 0.4585(6) 0.1971(11) 0.4969(5) 0.223(10) Uiso 0.715(14) 1 d G U P X 1
H83Z H 0.4457 0.1845 0.4827 0.268 Uiso 0.715(14) 1 calc R U P X 1
C84Z C 0.4851(7) 0.1801(9) 0.5004(6) 0.238(11) Uiso 0.715(14) 1 d G U P X 1
H84Z H 0.4904 0.1559 0.4886 0.286 Uiso 0.715(14) 1 calc R U P X 1
C79V C 0.4654(15) 0.182(3) 0.5336(10) 0.242(12) Uiso 0.285(14) 1 d G U P X 2
H79V H 0.4684 0.1800 0.5532 0.291 Uiso 0.285(14) 1 calc R U P X 2
C80V C 0.4429(12) 0.160(2) 0.5193(17) 0.246(15) Uiso 0.285(14) 1 d G U P X 2
H80V H 0.4306 0.1424 0.5292 0.295 Uiso 0.285(14) 1 calc R U P X 2
C81V C 0.4384(12) 0.162(2) 0.4906(17) 0.233(15) Uiso 0.285(14) 1 d G U P X 2
H81V H 0.4231 0.1470 0.4808 0.279 Uiso 0.285(14) 1 calc R U P X 2
C82V C 0.4564(14) 0.187(3) 0.4762(11) 0.233(14) Uiso 0.285(14) 1 d G U P X 2
H82V H 0.4533 0.1892 0.4566 0.279 Uiso 0.285(14) 1 calc R U P X 2
C83V C 0.4789(11) 0.210(2) 0.4905(11) 0.223(12) Uiso 0.285(14) 1 d G U P X 2
H83V H 0.4911 0.2268 0.4806 0.267 Uiso 0.285(14) 1 calc DR U P X 2
C84V C 0.4833(13) 0.207(2) 0.5192(11) 0.238(11) Uiso 0.285(14) 1 d G U P X 2
H84V H 0.4987 0.2223 0.5290 0.285 Uiso 0.285(14) 1 calc R U P X 2
C91Z C 0.6250(7) 0.0171(12) 0.0889(7) 0.205(14) Uiso 0.5 1 d G U P Y 1
H91Z H 0.6147 0.0456 0.0888 0.246 Uiso 0.5 1 calc R U P Y 1
C92Z C 0.6524(7) 0.0187(10) 0.0852(6) 0.175(12) Uiso 0.5 1 d G U P Y 1
H92Z H 0.6609 0.0483 0.0825 0.210 Uiso 0.5 1 calc R U P Y 1
C93Z C 0.6674(5) -0.0230(13) 0.0854(6) 0.196(13) Uiso 0.5 1 d G U P Y 1
H93Z H 0.6861 -0.0219 0.0828 0.236 Uiso 0.5 1 calc R U P Y 1
C94Z C 0.6550(8) -0.0663(10) 0.0894(6) 0.191(13) Uiso 0.5 1 d G U P Y 1
H94Z H 0.6652 -0.0948 0.0895 0.229 Uiso 0.5 1 calc R U P Y 1
C95Z C 0.6276(8) -0.0679(11) 0.0931(7) 0.219(14) Uiso 0.5 1 d G U P Y 1
H95Z H 0.6191 -0.0974 0.0958 0.262 Uiso 0.5 1 calc R U P Y 1
C96Z C 0.6126(5) -0.0262(15) 0.0929(7) 0.230(15) Uiso 0.5 1 d G U P Y 1
H96Z H 0.5939 -0.0272 0.0955 0.276 Uiso 0.5 1 calc R U P Y 1
C1U C 0.8256(8) 0.3632(14) 0.0370(8) 0.230(15) Uiso 0.5 1 d G U P Z 1
H1U H 0.8350 0.3797 0.0239 0.276 Uiso 0.5 1 calc R U P Z 1
C2U C 0.8316(6) 0.3725(11) 0.0651(9) 0.207(14) Uiso 0.5 1 d G U P Z 1
H2U H 0.8451 0.3954 0.0713 0.248 Uiso 0.5 1 calc R U P Z 1
C3U C 0.8179(7) 0.3483(13) 0.0841(6) 0.196(13) Uiso 0.5 1 d G U P Z 1
H3U H 0.8220 0.3547 0.1033 0.236 Uiso 0.5 1 calc R U P Z 1
C4U C 0.7983(7) 0.3148(12) 0.0751(8) 0.198(14) Uiso 0.5 1 d G U P Z 1
H4U H 0.7889 0.2982 0.0881 0.238 Uiso 0.5 1 calc R U P Z 1
C5U C 0.7923(7) 0.3055(12) 0.0469(9) 0.238(15) Uiso 0.5 1 d G U P Z 1
H5U H 0.7789 0.2826 0.0407 0.285 Uiso 0.5 1 calc R U P Z 1
C6U C 0.8060(9) 0.3296(15) 0.0279(6) 0.241(16) Uiso 0.5 1 d G U P Z 1
H6U H 0.8019 0.3233 0.0087 0.289 Uiso 0.5 1 calc R U P Z 1
C75U C 0.7449(10) 0.095(3) 0.0298(15) 0.189(11) Uiso 0.25 1 d G U P A 3
H75U H 0.7630 0.0879 0.0265 0.226 Uiso 0.25 1 calc R U P A 3
C74U C 0.7398(12) 0.136(2) 0.0441(16) 0.188(12) Uiso 0.25 1 d G U P A 3
H74U H 0.7543 0.1569 0.0506 0.226 Uiso 0.25 1 calc R U P A 3
C78U C 0.7133(15) 0.1473(19) 0.0488(13) 0.185(10) Uiso 0.25 1 d G U P A 3
H78U H 0.7098 0.1754 0.0586 0.221 Uiso 0.25 1 calc R U P A 3
C77U C 0.6920(10) 0.117(2) 0.0392(13) 0.179(9) Uiso 0.25 1 d G U P A 3
H77U H 0.6740 0.1247 0.0425 0.215 Uiso 0.25 1 calc R U P A 3
C76U C 0.6972(12) 0.076(2) 0.0249(13) 0.183(11) Uiso 0.25 1 d G U P A 3
H76U H 0.6826 0.0557 0.0184 0.220 Uiso 0.25 1 calc R U P A 3
C79U C 0.7236(15) 0.0653(19) 0.0202(12) 0.186(10) Uiso 0.25 1 d G U P A 3
H79U H 0.7271 0.0372 0.0104 0.223 Uiso 0.25 1 calc R U P A 3
C7U C 0.6784(5) 0.2428(11) 0.5629(6) 0.175(11) Uiso 0.5 1 d G U P B 1
H7U H 0.6943 0.2415 0.5536 0.210 Uiso 0.5 1 calc R U P B 1
C8U C 0.6632(5) 0.2843(8) 0.5622(5) 0.156(10) Uiso 0.5 1 d G U P B 1
H8U H 0.6686 0.3112 0.5524 0.187 Uiso 0.5 1 calc R U P B 1
C9U C 0.6400(5) 0.2863(8) 0.5757(5) 0.132(9) Uiso 0.5 1 d G U P B 1
H9U H 0.6295 0.3146 0.5752 0.158 Uiso 0.5 1 calc R U P B 1
C10U C 0.6321(5) 0.2469(10) 0.5899(5) 0.184(12) Uiso 0.5 1 d G U P B 1
H10U H 0.6162 0.2483 0.5991 0.221 Uiso 0.5 1 calc R U P B 1
C11U C 0.6474(6) 0.2055(8) 0.5906(6) 0.186(12) Uiso 0.5 1 d G U P B 1
H11U H 0.6419 0.1786 0.6003 0.223 Uiso 0.5 1 calc R U P B 1
C12U C 0.6705(6) 0.2034(8) 0.5771(6) 0.172(11) Uiso 0.5 1 d G U P B 1
H12U H 0.6810 0.1751 0.5776 0.206 Uiso 0.5 1 calc R U P B 1
N1S N 0.4341(3) 0.4885(6) 0.4378(3) 0.090(4) Uiso 0.576(13) 1 d D U P C 1
C1S C 0.4499(7) 0.4981(13) 0.4233(7) 0.076(4) Uiso 0.576(13) 1 d D U P C 1
C2S C 0.4705(3) 0.5102(7) 0.4058(4) 0.081(4) Uiso 0.576(13) 1 d D U P C 1
H268 H 0.4865 0.4901 0.4105 0.122 Uiso 0.576(13) 1 calc R U P C 1
H267 H 0.4756 0.5436 0.4086 0.122 Uiso 0.576(13) 1 calc R U P C 1
H266 H 0.4633 0.5052 0.3864 0.122 Uiso 0.576(13) 1 calc R U P C 1
N1S' N 0.4309(5) 0.4673(8) 0.4101(5) 0.089(5) Uiso 0.424(13) 1 d . U P C 2
C1S' C 0.4477(10) 0.4922(19) 0.4213(10) 0.079(4) Uiso 0.424(13) 1 d . U P C 2
C2S' C 0.4713(5) 0.5248(10) 0.4292(6) 0.089(5) Uiso 0.424(13) 1 d . U P C 2
H2SA H 0.4883 0.5083 0.4269 0.133 Uiso 0.424(13) 1 calc R U P C 2
H2SB H 0.4716 0.5343 0.4486 0.133 Uiso 0.424(13) 1 calc R U P C 2
H2SC H 0.4696 0.5530 0.4174 0.133 Uiso 0.424(13) 1 calc R U P C 2
N2S N 0.7521(2) 0.5867(4) 0.2874(2) 0.102(3) Uani 1 1 d D U . . .
C3S C 0.7351(2) 0.6092(4) 0.2951(3) 0.089(3) Uani 1 1 d D U . . .
C4S C 0.7136(2) 0.6371(4) 0.3042(3) 0.107(4) Uani 1 1 d D U . . .
H4SA H 0.7191 0.6704 0.3055 0.160 Uiso 1 1 calc R U . . .
H4SB H 0.7098 0.6259 0.3224 0.160 Uiso 1 1 calc R U . . .
H4SC H 0.6971 0.6339 0.2910 0.160 Uiso 1 1 calc R U . . .
N3S N 0.1935(4) 0.5429(6) 0.3455(4) 0.173(6) Uani 1 1 d D U . . .
C5S C 0.1916(4) 0.5052(6) 0.3534(4) 0.135(5) Uani 1 1 d D U . . .
C6S C 0.1864(4) 0.4560(6) 0.3582(5) 0.183(8) Uani 1 1 d D U . . .
H6S1 H 0.1734 0.4532 0.3719 0.275 Uiso 1 1 calc R U . . .
H6S2 H 0.2035 0.4401 0.3652 0.275 Uiso 1 1 calc R U . . .
H6S3 H 0.1788 0.4410 0.3408 0.275 Uiso 1 1 calc R U . . .
N4S N 0.2441(3) 0.2344(4) 0.2780(3) 0.148(5) Uani 1 1 d D U . . .
C7S C 0.2464(4) 0.2754(5) 0.2779(5) 0.159(6) Uani 1 1 d D U . . .
C8S C 0.2504(5) 0.3260(5) 0.2753(5) 0.191(8) Uani 1 1 d D U . . .
H8S1 H 0.2667 0.3317 0.2661 0.287 Uiso 1 1 calc R U . . .
H8S2 H 0.2528 0.3405 0.2937 0.287 Uiso 1 1 calc R U . . .
H8S3 H 0.2345 0.3399 0.2643 0.287 Uiso 1 1 calc R U . . .
N5S N 0.6809(4) 0.5729(6) 0.4768(3) 0.153(5) Uani 1 1 d D U . . .
C9S C 0.6798(4) 0.5329(7) 0.4718(4) 0.136(5) Uani 1 1 d D U . . .
C10S C 0.6777(4) 0.4833(6) 0.4644(4) 0.145(5) Uani 1 1 d D U . . .
H10I H 0.6601 0.4774 0.4534 0.217 Uiso 1 1 calc R U . . .
H10J H 0.6791 0.4640 0.4813 0.217 Uiso 1 1 calc R U . . .
H10K H 0.6924 0.4748 0.4535 0.217 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3486 0.8531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1041 0.0961 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0180 0.0106 '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
N2C Fe1 N4F 90.7(3) . 2_655
N2C Fe1 N1C 81.0(2) . .
N4F Fe1 N1C 94.2(3) 2_655 .
N2C Fe1 N3D 170.9(2) . .
N4F Fe1 N3D 98.0(2) 2_655 .
N1C Fe1 N3D 95.6(3) . .
N2C Fe1 N4D 91.0(3) . .
N4F Fe1 N4D 176.0(3) 2_655 .
N1C Fe1 N4D 89.7(3) . .
N3D Fe1 N4D 80.5(2) . .
N2C Fe1 N3F 99.6(2) . 2_655
N4F Fe1 N3F 81.2(2) 2_655 2_655
N1C Fe1 N3F 175.4(3) . 2_655
N3D Fe1 N3F 84.5(2) . 2_655
N4D Fe1 N3F 94.9(2) . 2_655
N2D Fe2 N2H 97.5(3) . .
N2D Fe2 N3E 172.9(3) . .
N2H Fe2 N3E 85.8(3) . .
N2D Fe2 N4E 92.5(3) . .
N2H Fe2 N4E 94.9(3) . .
N3E Fe2 N4E 80.9(3) . .
N2D Fe2 N1H 90.3(3) . .
N2H Fe2 N1H 80.8(2) . .
N3E Fe2 N1H 96.5(2) . .
N4E Fe2 N1H 175.1(3) . .
N2D Fe2 N1D 81.1(3) . .
N2H Fe2 N1D 175.8(3) . .
N3E Fe2 N1D 96.1(3) . .
N4E Fe2 N1D 89.2(3) . .
N1H Fe2 N1D 95.2(3) . .
N2E Fe3 N3B 171.9(3) . .
N2E Fe3 N2F 95.1(2) . .
N3B Fe3 N2F 87.7(3) . .
N2E Fe3 N1F 91.4(3) . .
N3B Fe3 N1F 96.6(3) . .
N2F Fe3 N1F 80.3(2) . .
N2E Fe3 N4B 92.1(3) . .
N3B Fe3 N4B 80.0(3) . .
N2F Fe3 N4B 94.6(3) . .
N1F Fe3 N4B 174.0(3) . .
N2E Fe3 N1E 80.5(3) . .
N3B Fe3 N1E 97.2(3) . .
N2F Fe3 N1E 174.4(3) . .
N1F Fe3 N1E 96.3(3) . .
N4B Fe3 N1E 89.0(3) . .
N2B Fe4 N1B 81.3(2) . .
N2B Fe4 N3C 172.0(3) . .
N1B Fe4 N3C 93.7(3) . .
N2B Fe4 N2G 96.9(3) . .
N1B Fe4 N2G 175.5(3) . .
N3C Fe4 N2G 88.6(3) . .
N2B Fe4 N1G 91.2(3) . .
N1B Fe4 N1G 95.8(3) . .
N3C Fe4 N1G 95.5(3) . .
N2G Fe4 N1G 80.1(2) . .
N2B Fe4 N4C 93.6(3) . .
N1B Fe4 N4C 90.8(3) . .
N3C Fe4 N4C 80.3(3) . .
N2G Fe4 N4C 93.4(3) . .
N1G Fe4 N4C 172.4(3) . .
C7B N1B C1B 115.4(6) . .
C7B N1B Fe4 115.5(5) . .
C1B N1B Fe4 129.1(5) . .
C12B N2B C8B 117.5(6) . .
C12B N2B Fe4 128.5(5) . .
C8B N2B Fe4 113.8(4) . .
C17B N3B C21B 118.1(7) . .
C17B N3B Fe3 126.9(6) . .
C21B N3B Fe3 115.0(4) . .
C22B N4B C23B 119.5(7) . .
C22B N4B Fe3 116.0(5) . .
C23B N4B Fe3 123.9(6) . .
N6B N5B C13B 119.7(8) . .
C16B N6B N5B 118.8(8) . .
C6B C1B C2B 119.0(6) . .
C6B C1B N1B 120.8(7) . .
C2B C1B N1B 120.1(7) . .
C3B C2B C1B 120.6(8) . .
C3B C2B H2B 119.7 . .
C1B C2B H2B 119.7 . .
C4B C3B C2B 118.2(8) . .
C4B C3B H3B 120.9 . .
C2B C3B H3B 120.9 . .
F1B C4B C3B 118.7(8) . .
F1B C4B C5B 117.9(8) . .
C3B C4B C5B 123.4(7) . .
C4B C5B C6B 118.1(8) . .
C4B C5B H5B 121.0 . .
C6B C5B H5B 121.0 . .
C5B C6B C1B 120.6(7) . .
C5B C6B H6B 119.7 . .
C1B C6B H6B 119.7 . .
N1B C7B C8B 115.7(6) . .
N1B C7B H7B 122.2 . .
C8B C7B H7B 122.2 . .
N2B C8B C9B 123.0(6) . .
N2B C8B C7B 113.3(6) . .
C9B C8B C7B 123.7(6) . .
C8B C9B C10B 118.4(6) . .
C8B C9B H9B 120.8 . .
C10B C9B H9B 120.8 . .
C9B C10B C11B 119.6(7) . .
C9B C10B H10B 120.2 . .
C11B C10B H10B 120.2 . .
C10B C11B C12B 117.6(6) . .
C10B C11B C13B 123.4(6) . .
C12B C11B C13B 118.8(6) . .
N2B C12B C11B 123.9(6) . .
N2B C12B H12B 118.1 . .
C11B C12B H12B 118.1 . .
N5B C13B C14B 124.3(6) . .
N5B C13B C11B 112.1(7) . .
C14B C13B C11B 123.5(7) . .
C13B C14B C15B 115.3(7) . .
C13B C14B C29B 123.1(8) . .
C15B C14B C29B 121.6(7) . .
C16B C15B C14B 117.0(7) . .
C16B C15B C34B 122.3(8) . .
C14B C15B C34B 120.6(7) . .
N6B C16B C15B 124.6(7) . .
N6B C16B C18B 112.4(7) . .
C15B C16B C18B 122.9(8) . .
N3B C17B C18B 123.0(7) . .
N3B C17B H17B 118.5 . .
C18B C17B H17B 118.5 . .
C17B C18B C19B 118.3(6) . .
C17B C18B C16B 119.7(7) . .
C19B C18B C16B 121.7(7) . .
C20B C19B C18B 119.2(7) . .
C20B C19B H19B 120.4 . .
C18B C19B H19B 120.4 . .
C21B C20B C19B 118.5(7) . .
C21B C20B H20B 120.7 . .
C19B C20B H20B 120.7 . .
N3B C21B C20B 122.9(6) . .
N3B C21B C22B 112.6(6) . .
C20B C21B C22B 124.5(7) . .
N4B C22B C21B 116.3(7) . .
N4B C22B H22B 121.8 . .
C21B C22B H22B 121.8 . .
C28B C23B C24B 120.3(6) . .
C28B C23B N4B 121.1(6) . .
C24B C23B N4B 118.5(6) . .
C25B C24B C23B 119.6(7) . .
C25B C24B H24B 120.2 . .
C23B C24B H24B 120.2 . .
C26B C25B C24B 118.2(8) . .
C26B C25B H25B 120.9 . .
C24B C25B H25B 120.9 . .
C25B C26B C27B 123.8(7) . .
C25B C26B F2B 118.8(8) . .
C27B C26B F2B 117.4(8) . .
C26B C27B C28B 118.3(7) . .
C26B C27B H27B 120.8 . .
C28B C27B H27B 120.8 . .
C27B C28B C23B 119.7(7) . .
C27B C28B H28B 120.1 . .
C23B C28B H28B 120.1 . .
C14B C29B C30B 115.2(10) . .
C14B C29B H29A 108.5 . .
C30B C29B H29A 108.5 . .
C14B C29B H29B 108.5 . .
C30B C29B H29B 108.5 . .
H29A C29B H29B 107.5 . .
C29B C30B C31B 115.4(11) . .
C29B C30B H3AM 108.4 . .
C31B C30B H3AM 108.4 . .
C29B C30B H3UB 108.4 . .
C31B C30B H3UB 108.4 . .
H3AM C30B H3UB 107.5 . .
C32B C31B C30B 113.3(16) . .
C32B C31B H3AA 108.9 . .
C30B C31B H3AA 108.9 . .
C32B C31B H3SB 108.9 . .
C30B C31B H3SB 108.9 . .
H3AA C31B H3SB 107.7 . .
C31B C32B C33B 110.4(16) . .
C31B C32B H3LA 109.6 . .
C33B C32B H3LA 109.6 . .
C31B C32B H3ZB 109.6 . .
C33B C32B H3ZB 109.6 . .
H3LA C32B H3ZB 108.1 . .
C34B C33B C32B 113.6(11) . .
C34B C33B H33A 108.8 . .
C32B C33B H33A 108.8 . .
C34B C33B H33B 108.8 . .
C32B C33B H33B 108.8 . .
H33A C33B H33B 107.7 . .
C15B C34B C33B 110.9(10) . .
C15B C34B H34A 109.5 . .
C33B C34B H34A 109.5 . .
C15B C34B H34B 109.5 . .
C33B C34B H34B 109.5 . .
H34A C34B H34B 108.0 . .
C7C N1C C1C 116.8(6) . .
C7C N1C Fe1 114.5(5) . .
C1C N1C Fe1 128.7(5) . .
C12C N2C C8C 117.4(6) . .
C12C N2C Fe1 127.8(4) . .
C8C N2C Fe1 114.2(4) . .
C17C N3C C21C 116.3(6) . .
C17C N3C Fe4 128.6(5) . .
C21C N3C Fe4 115.0(5) . .
C22C N4C C23C 117.3(8) . .
C22C N4C C23J 114.1(11) . .
C22C N4C Fe4 115.2(5) . .
C23C N4C Fe4 127.0(7) . .
C23J N4C Fe4 130.0(11) . .
N6C N5C C13C 118.7(6) . .
C16C N6C N5C 119.7(6) . .
C6C C1C C2C 119.6(6) . .
C6C C1C N1C 120.3(6) . .
C2C C1C N1C 120.0(6) . .
C3C C2C C1C 119.5(7) . .
C3C C2C H2C 120.2 . .
C1C C2C H2C 120.2 . .
C4C C3C C2C 119.5(7) . .
C4C C3C H3C 120.3 . .
C2C C3C H3C 120.3 . .
F1C C4C C5C 118.2(7) . .
F1C C4C C3C 120.1(7) . .
C5C C4C C3C 121.7(7) . .
C4C C5C C6C 118.4(8) . .
C4C C5C H5C 120.8 . .
C6C C5C H5C 120.8 . .
C1C C6C C5C 121.3(7) . .
C1C C6C H6C 119.4 . .
C5C C6C H6C 119.4 . .
N1C C7C C8C 116.1(6) . .
N1C C7C H7C 121.9 . .
C8C C7C H7C 121.9 . .
N2C C8C C9C 123.1(6) . .
N2C C8C C7C 113.1(6) . .
C9C C8C C7C 123.7(6) . .
C10C C9C C8C 118.3(6) . .
C10C C9C H9C 120.8 . .
C8C C9C H9C 120.8 . .
C9C C10C C11C 119.5(6) . .
C9C C10C H10C 120.3 . .
C11C C10C H10C 120.3 . .
C10C C11C C12C 117.7(5) . .
C10C C11C C13C 124.3(6) . .
C12C C11C C13C 117.9(5) . .
N2C C12C C11C 123.9(6) . .
N2C C12C H12C 118.0 . .
C11C C12C H12C 118.0 . .
N5C C13C C14C 124.0(5) . .
N5C C13C C11C 110.1(5) . .
C14C C13C C11C 125.7(6) . .
C15C C14C C13C 116.6(5) . .
C15C C14C C29C 121.1(6) . .
C13C C14C C29C 122.2(6) . .
C14C C15C C16C 116.0(5) . .
C14C C15C C34C 121.2(6) . .
C16C C15C C34C 122.7(6) . .
N6C C16C C15C 124.7(6) . .
N6C C16C C18C 112.2(6) . .
C15C C16C C18C 123.0(6) . .
N3C C17C C18C 124.1(7) . .
N3C C17C H17C 118.0 . .
C18C C17C H17C 118.0 . .
C17C C18C C19C 118.5(6) . .
C17C C18C C16C 119.6(6) . .
C19C C18C C16C 121.7(6) . .
C20C C19C C18C 118.9(7) . .
C20C C19C H19C 120.5 . .
C18C C19C H19C 120.5 . .
C21C C20C C19C 117.9(7) . .
C21C C20C H20C 121.1 . .
C19C C20C H20C 121.1 . .
N3C C21C C20C 124.2(6) . .
N3C C21C C22C 113.2(6) . .
C20C C21C C22C 122.5(7) . .
N4C C22C C21C 116.3(7) . .
N4C C22C H22C 121.9 . .
C21C C22C H22C 121.9 . .
C28C C23C C24C 121.4(8) . .
C28C C23C N4C 118.0(9) . .
C24C C23C N4C 120.5(9) . .
C25C C24C C23C 118.7(9) . .
C25C C24C H24C 120.7 . .
C23C C24C H24C 120.7 . .
C26C C25C C24C 118.4(10) . .
C26C C25C H25C 120.8 . .
C24C C25C H25C 120.8 . .
C25C C26C C27C 124.2(9) . .
C25C C26C F2C 116.9(10) . .
C27C C26C F2C 118.9(10) . .
C26C C27C C28C 117.3(10) . .
C26C C27C H27C 121.3 . .
C28C C27C H27C 121.3 . .
C23C C28C C27C 119.9(9) . .
C23C C28C H28C 120.0 . .
C27C C28C H28C 120.0 . .
C28J C23J C24J 122.7(18) . .
C28J C23J N4C 113.0(16) . .
C24J C23J N4C 124.0(16) . .
C25J C24J C23J 118.4(18) . .
C25J C24J H24J 120.8 . .
C23J C24J H24J 120.8 . .
C26J C25J C24J 117.4(18) . .
C26J C25J H25J 121.3 . .
C24J C25J H25J 121.3 . .
C25J C26J C27J 126.3(18) . .
C25J C26J F2J 114.7(17) . .
C27J C26J F2J 118.3(18) . .
C26J C27J C28J 116.2(18) . .
C26J C27J H27J 121.9 . .
C28J C27J H27J 121.9 . .
C23J C28J C27J 118.8(18) . .
C23J C28J H28J 120.6 . .
C27J C28J H28J 120.6 . .
C14C C29C C30C 116.1(7) . .
C14C C29C H29C 108.3 . .
C30C C29C H29C 108.3 . .
C14C C29C H29D 108.3 . .
C30C C29C H29D 108.3 . .
H29C C29C H29D 107.4 . .
C31C C30C C29C 117.0(9) . .
C31C C30C H30C 108.0 . .
C29C C30C H30C 108.0 . .
C31C C30C H30D 108.0 . .
C29C C30C H30D 108.0 . .
H30C C30C H30D 107.3 . .
C30C C31C C32C 115.3(9) . .
C30C C31C H31C 108.4 . .
C32C C31C H31C 108.4 . .
C30C C31C H31D 108.4 . .
C32C C31C H31D 108.4 . .
H31C C31C H31D 107.5 . .
C33C C32C C31C 115.4(9) . .
C33C C32C H32C 108.4 . .
C31C C32C H32C 108.4 . .
C33C C32C H32D 108.4 . .
C31C C32C H32D 108.4 . .
H32C C32C H32D 107.5 . .
C32C C33C C34C 116.0(8) . .
C32C C33C H33C 108.3 . .
C34C C33C H33C 108.3 . .
C32C C33C H33D 108.3 . .
C34C C33C H33D 108.3 . .
H33C C33C H33D 107.4 . .
C15C C34C C33C 111.4(7) . .
C15C C34C H34C 109.4 . .
C33C C34C H34C 109.4 . .
C15C C34C H34D 109.4 . .
C33C C34C H34D 109.4 . .
H34C C34C H34D 108.0 . .
C7D N1D C1D 116.3(6) . .
C7D N1D Fe2 114.4(5) . .
C1D N1D Fe2 129.3(5) . .
C12D N2D C8D 117.7(6) . .
C12D N2D Fe2 128.1(5) . .
C8D N2D Fe2 114.0(5) . .
C17D N3D C21D 117.1(6) . .
C17D N3D Fe1 128.7(5) . .
C21D N3D Fe1 114.1(4) . .
C22D N4D C23D 119.9(6) . .
C22D N4D Fe1 115.4(5) . .
C23D N4D Fe1 124.5(5) . .
N6D N5D C13D 120.4(6) . .
C16D N6D N5D 119.2(6) . .
C2D C1D C6D 119.1(7) . .
C2D C1D N1D 120.3(7) . .
C6D C1D N1D 120.6(8) . .
C3D C2D C1D 120.9(9) . .
C3D C2D H2D 119.5 . .
C1D C2D H2D 119.5 . .
C4D C3D C2D 117.9(9) . .
C4D C3D H3D 121.0 . .
C2D C3D H3D 121.0 . .
C5D C4D C3D 123.8(9) . .
C5D C4D F1D 118.9(10) . .
C3D C4D F1D 117.3(10) . .
C4D C5D C6D 118.2(9) . .
C4D C5D H5D 120.9 . .
C6D C5D H5D 120.9 . .
C5D C6D C1D 120.1(9) . .
C5D C6D H6D 119.9 . .
C1D C6D H6D 119.9 . .
N1D C7D C8D 116.0(7) . .
N1D C7D H7D 122.0 . .
C8D C7D H7D 122.0 . .
N2D C8D C9D 122.7(6) . .
N2D C8D C7D 113.3(6) . .
C9D C8D C7D 123.9(6) . .
C8D C9D C10D 118.4(6) . .
C8D C9D H9D 120.8 . .
C10D C9D H9D 120.8 . .
C11D C10D C9D 119.8(7) . .
C11D C10D H10D 120.1 . .
C9D C10D H10D 120.1 . .
C10D C11D C12D 117.6(6) . .
C10D C11D C13D 125.0(6) . .
C12D C11D C13D 117.4(6) . .
N2D C12D C11D 123.8(6) . .
N2D C12D H12D 118.1 . .
C11D C12D H12D 118.1 . .
N5D C13D C14D 123.0(6) . .
N5D C13D C11D 112.4(6) . .
C14D C13D C11D 124.6(6) . .
C15D C14D C13D 116.2(5) . .
C15D C14D C29D 122.4(7) . .
C13D C14D C29D 121.5(7) . .
C14D C15D C16D 117.6(6) . .
C14D C15D C34D 121.5(6) . .
C16D C15D C34D 120.7(6) . .
N6D C16D C15D 123.4(6) . .
N6D C16D C18D 113.8(6) . .
C15D C16D C18D 122.8(6) . .
N3D C17D C18D 123.9(6) . .
N3D C17D H17D 118.1 . .
C18D C17D H17D 118.1 . .
C17D C18D C19D 118.0(5) . .
C17D C18D C16D 120.9(6) . .
C19D C18D C16D 121.0(6) . .
C20D C19D C18D 119.1(6) . .
C20D C19D H19D 120.5 . .
C18D C19D H19D 120.5 . .
C21D C20D C19D 118.6(6) . .
C21D C20D H20D 120.7 . .
C19D C20D H20D 120.7 . .
N3D C21D C20D 123.4(6) . .
N3D C21D C22D 113.4(6) . .
C20D C21D C22D 123.2(6) . .
N4D C22D C21D 116.4(6) . .
N4D C22D H22D 121.8 . .
C21D C22D H22D 121.8 . .
C28D C23D C24D 119.4(6) . .
C28D C23D N4D 121.7(6) . .
C24D C23D N4D 118.8(6) . .
C23D C24D C25D 120.3(7) . .
C23D C24D H24D 119.8 . .
C25D C24D H24D 119.8 . .
C26D C25D C24D 117.7(8) . .
C26D C25D H25D 121.1 . .
C24D C25D H25D 121.1 . .
C25D C26D F2D 119.2(8) . .
C25D C26D C27D 123.7(8) . .
F2D C26D C27D 117.1(8) . .
C26D C27D C28D 118.0(8) . .
C26D C27D H27D 121.0 . .
C28D C27D H27D 121.0 . .
C27D C28D C23D 120.9(7) . .
C27D C28D H28D 119.6 . .
C23D C28D H28D 119.6 . .
C14D C29D C30D 115.3(8) . .
C14D C29D H29E 108.4 . .
C30D C29D H29E 108.4 . .
C14D C29D H29F 108.4 . .
C30D C29D H29F 108.4 . .
H29E C29D H29F 107.5 . .
C29D C30D C31D 118.1(11) . .
C29D C30D H30E 107.8 . .
C31D C30D H30E 107.8 . .
C29D C30D H30F 107.8 . .
C31D C30D H30F 107.8 . .
H30E C30D H30F 107.1 . .
C32D C31D C30D 115.3(11) . .
C32D C31D H31E 108.4 . .
C30D C31D H31E 108.4 . .
C32D C31D H31F 108.4 . .
C30D C31D H31F 108.4 . .
H31E C31D H31F 107.5 . .
C31D C32D C33D 113.2(12) . .
C31D C32D H32E 108.9 . .
C33D C32D H32E 108.9 . .
C31D C32D H32F 108.9 . .
C33D C32D H32F 108.9 . .
H32E C32D H32F 107.8 . .
C34D C33D C32D 113.5(10) . .
C34D C33D H33E 108.9 . .
C32D C33D H33E 108.9 . .
C34D C33D H33F 108.9 . .
C32D C33D H33F 108.9 . .
H33E C33D H33F 107.7 . .
C15D C34D C33D 111.2(8) . .
C15D C34D H34E 109.4 . .
C33D C34D H34E 109.4 . .
C15D C34D H34F 109.4 . .
C33D C34D H34F 109.4 . .
H34E C34D H34F 108.0 . .
C7E N1E C1E 113.4(9) . .
C7E N1E C1J 121.3(15) . .
C7E N1E Fe3 114.0(5) . .
C1E N1E Fe3 132.3(8) . .
C1J N1E Fe3 123.3(14) . .
C12E N2E C8E 117.6(6) . .
C12E N2E Fe3 128.2(5) . .
C8E N2E Fe3 113.7(5) . .
C17E N3E C21E 116.8(6) . .
C17E N3E Fe2 128.6(5) . .
C21E N3E Fe2 114.5(5) . .
C22E N4E C23E 117.7(7) . .
C22E N4E Fe2 114.6(5) . .
C23E N4E Fe2 127.1(6) . .
N6E N5E C13E 119.0(6) . .
C16E N6E N5E 119.4(6) . .
C6E C1E C2E 120.3(9) . .
C6E C1E N1E 118.1(11) . .
C2E C1E N1E 121.6(11) . .
C1E C2E C3E 120.0(10) . .
C1E C2E H2E 120.0 . .
C3E C2E H2E 120.0 . .
C4E C3E C2E 117.3(11) . .
C4E C3E H3E 121.4 . .
C2E C3E H3E 121.4 . .
C3E C4E C5E 125.3(10) . .
C3E C4E F1E 116.5(12) . .
C5E C4E F1E 118.2(12) . .
C4E C5E C6E 117.1(11) . .
C4E C5E H5E 121.4 . .
C6E C5E H5E 121.4 . .
C1E C6E C5E 120.0(10) . .
C1E C6E H6E 120.0 . .
C5E C6E H6E 120.0 . .
C2J C1J C6J 118(2) . .
C2J C1J N1E 114.0(19) . .
C6J C1J N1E 126(2) . .
C1J C2J C3J 124(2) . .
C1J C2J H2J 118.2 . .
C3J C2J H2J 118.2 . .
C4J C3J C2J 113(2) . .
C4J C3J H3J 123.6 . .
C2J C3J H3J 123.6 . .
C3J C4J C5J 128(2) . .
C3J C4J F1J 116(2) . .
C5J C4J F1J 116(2) . .
C4J C5J C6J 117(2) . .
C4J C5J H5J 121.5 . .
C6J C5J H5J 121.5 . .
C1J C6J C5J 118(2) . .
C1J C6J H6J 121.0 . .
C5J C6J H6J 121.0 . .
N1E C7E C8E 116.1(7) . .
N1E C7E H7E 122.0 . .
C8E C7E H7E 122.0 . .
N2E C8E C9E 123.1(6) . .
N2E C8E C7E 113.4(6) . .
C9E C8E C7E 123.5(6) . .
C8E C9E C10E 118.4(6) . .
C8E C9E H9E 120.8 . .
C10E C9E H9E 120.8 . .
C9E C10E C11E 119.1(6) . .
C9E C10E H10E 120.4 . .
C11E C10E H10E 120.4 . .
C12E C11E C10E 118.2(6) . .
C12E C11E C13E 117.7(6) . .
C10E C11E C13E 124.0(6) . .
N2E C12E C11E 123.4(6) . .
N2E C12E H12E 118.3 . .
C11E C12E H12E 118.3 . .
N5E C13E C14E 124.3(6) . .
N5E C13E C11E 111.7(6) . .
C14E C13E C11E 123.9(6) . .
C15E C14E C13E 116.4(5) . .
C15E C14E C29E 121.3(7) . .
C13E C14E C29E 122.2(7) . .
C14E C15E C16E 116.3(5) . .
C14E C15E C34E 121.3(6) . .
C16E C15E C34E 122.1(6) . .
N6E C16E C15E 124.5(6) . .
N6E C16E C18E 112.1(6) . .
C15E C16E C18E 123.3(6) . .
N3E C17E C18E 124.0(6) . .
N3E C17E H17E 118.0 . .
C18E C17E H17E 118.0 . .
C17E C18E C19E 118.1(6) . .
C17E C18E C16E 121.2(6) . .
C19E C18E C16E 120.6(6) . .
C20E C19E C18E 119.3(6) . .
C20E C19E H19E 120.4 . .
C18E C19E H19E 120.4 . .
C19E C20E C21E 118.2(7) . .
C19E C20E H20E 120.9 . .
C21E C20E H20E 120.9 . .
N3E C21E C20E 123.5(6) . .
N3E C21E C22E 112.6(6) . .
C20E C21E C22E 123.8(6) . .
N4E C22E C21E 117.3(7) . .
N4E C22E H22E 121.4 . .
C21E C22E H22E 121.4 . .
C28E C23E C24E 120.3(7) . .
C28E C23E N4E 119.9(7) . .
C24E C23E N4E 119.7(8) . .
C23E C24E C25E 119.8(8) . .
C23E C24E H24E 120.1 . .
C25E C24E H24E 120.1 . .
C26E C25E C24E 117.7(8) . .
C26E C25E H25E 121.2 . .
C24E C25E H25E 121.1 . .
F2E C26E C27E 117.3(10) . .
F2E C26E C25E 118.8(9) . .
C27E C26E C25E 123.9(8) . .
C26E C27E C28E 117.7(9) . .
C26E C27E H27E 121.1 . .
C28E C27E H27E 121.1 . .
C23E C28E C27E 120.5(8) . .
C23E C28E H28E 119.7 . .
C27E C28E H28E 119.7 . .
C14E C29E C30E 113.4(8) . .
C14E C29E H29G 108.9 . .
C30E C29E H29G 108.9 . .
C14E C29E H29H 108.9 . .
C30E C29E H29H 108.9 . .
H29G C29E H29H 107.7 . .
C31E C30E C29E 117.7(11) . .
C31E C30E H30G 107.9 . .
C29E C30E H30G 107.9 . .
C31E C30E H30H 107.9 . .
C29E C30E H30H 107.9 . .
H30G C30E H30H 107.2 . .
C30E C31E C32E 113.5(11) . .
C30E C31E H31G 108.9 . .
C32E C31E H31G 108.9 . .
C30E C31E H31H 108.9 . .
C32E C31E H31H 108.9 . .
H31G C31E H31H 107.7 . .
C33E C32E C31E 110.5(12) . .
C33E C32E H32G 109.6 . .
C31E C32E H32G 109.6 . .
C33E C32E H32H 109.6 . .
C31E C32E H32H 109.6 . .
H32G C32E H32H 108.1 . .
C32E C33E C34E 114.6(10) . .
C32E C33E H33G 108.6 . .
C34E C33E H33G 108.6 . .
C32E C33E H33H 108.6 . .
C34E C33E H33H 108.6 . .
H33G C33E H33H 107.6 . .
C15E C34E C33E 110.5(8) . .
C15E C34E H34G 109.6 . .
C33E C34E H34G 109.6 . .
C15E C34E H34H 109.6 . .
C33E C34E H34H 109.6 . .
H34G C34E H34H 108.1 . .
C7F N1F C1F 117.3(6) . .
C7F N1F Fe3 115.6(5) . .
C1F N1F Fe3 127.1(5) . .
C12F N2F C8F 117.2(5) . .
C12F N2F Fe3 127.5(4) . .
C8F N2F Fe3 115.2(4) . .
C17F N3F C21F 115.5(6) . .
C17F N3F Fe1 131.0(5) . 2_655
C21F N3F Fe1 112.8(4) . 2_655
C22F N4F C23F 115.0(6) . .
C22F N4F Fe1 114.2(4) . 2_655
C23F N4F Fe1 130.8(5) . 2_655
C6F C1F C2F 120.6(6) . .
C6F C1F N1F 119.7(6) . .
C2F C1F N1F 119.7(6) . .
C1F C2F C3F 119.7(7) . .
C1F C2F H2F 120.2 . .
C3F C2F H2F 120.2 . .
C4F C3F C2F 118.0(8) . .
C4F C3F H3F 121.0 . .
C2F C3F H3F 121.0 . .
F1F C4F C3F 118.1(8) . .
F1F C4F C5F 118.2(8) . .
C3F C4F C5F 123.7(7) . .
C4F C5F C6F 118.3(8) . .
C4F C5F H5F 120.8 . .
C6F C5F H5F 120.8 . .
C5F C6F C1F 119.7(7) . .
C5F C6F H6F 120.1 . .
C1F C6F H6F 120.1 . .
N1F C7F C8F 116.1(6) . .
N1F C7F H7F 121.9 . .
C8F C7F H7F 121.9 . .
N2F C8F C9F 123.4(5) . .
N2F C8F C7F 112.7(5) . .
C9F C8F C7F 123.9(5) . .
C8F C9F C10F 118.3(6) . .
C8F C9F H9F 120.9 . .
C10F C9F H9F 120.9 . .
C11F C10F C9F 119.4(6) . .
C11F C10F H10F 120.3 . .
C9F C10F H10F 120.3 . .
C10F C11F C12F 118.3(5) . .
C10F C11F C13F 123.1(5) . .
C12F C11F C13F 118.0(5) . .
C10F C11F C13I 124.1(6) . .
C12F C11F C13I 117.2(5) . .
N2F C12F C11F 123.3(6) . .
N2F C12F H12F 118.3 . .
C11F C12F H12F 118.3 . .
N6F N5F C13F 125.0(12) . .
N5F N6F C16F 121.9(11) . .
N5F C13F C14F 119.5(7) . .
N5F C13F C11F 117.9(7) . .
C14F C13F C11F 122.1(7) . .
C13F C14F C15F 116.7(7) . .
C13F C14F C29F 126.1(9) . .
C15F C14F C29F 117.2(8) . .
C16F C15F C14F 114.5(7) . .
C16F C15F C34F 126.7(9) . .
C14F C15F C34F 118.5(8) . .
N6F C16F C15F 122.2(7) . .
N6F C16F C18F 115.5(7) . .
C15F C16F C18F 121.4(7) . .
C14F C29F C30F 117.2(12) . .
C14F C29F H29X 108.0 . .
C30F C29F H29X 108.0 . .
C14F C29F H29Y 108.0 . .
C30F C29F H29Y 108.0 . .
H29X C29F H29Y 107.3 . .
C31F C30F C29F 116.0(14) . .
C31F C30F H3IA 108.3 . .
C29F C30F H3IA 108.3 . .
C31F C30F H3OB 108.3 . .
C29F C30F H3OB 108.3 . .
H3IA C30F H3OB 107.4 . .
C32F C31F C30F 116.9(18) . .
C32F C31F H3DA 108.1 . .
C30F C31F H3DA 108.1 . .
C32F C31F H3RJ 108.1 . .
C30F C31F H3RJ 108.1 . .
H3DA C31F H3RJ 107.3 . .
C31F C32F C33F 119.9(18) . .
C31F C32F H3XA 107.3 . .
C33F C32F H3XA 107.3 . .
C31F C32F H3CB 107.3 . .
C33F C32F H3CB 107.3 . .
H3XA C32F H3CB 106.9 . .
C32F C33F C34F 114.6(14) . .
C32F C33F H3AQ 108.6 . .
C34F C33F H3AQ 108.6 . .
C32F C33F H3AW 108.6 . .
C34F C33F H3AW 108.6 . .
H3AQ C33F H3AW 107.6 . .
C15F C34F C33F 116.4(12) . .
C15F C34F H3GZ 108.2 . .
C33F C34F H3GZ 108.2 . .
C15F C34F H3JJ 108.2 . .
C33F C34F H3JJ 108.2 . .
H3GZ C34F H3JJ 107.4 . .
N6I N5I C13I 114.7(9) . .
N5I N6I C16I 128.6(10) . .
C14I C13I N5I 123.9(6) . .
C14I C13I C11F 124.6(8) . .
N5I C13I C11F 111.2(7) . .
C13I C14I C15I 116.2(7) . .
C13I C14I C29I 124.6(8) . .
C15I C14I C29I 119.3(8) . .
C16I C15I C14I 115.5(6) . .
C16I C15I C34I 126.1(8) . .
C14I C15I C34I 118.4(8) . .
N6I C16I C15I 120.4(6) . .
N6I C16I C18F 117.0(6) . .
C15I C16I C18F 122.5(5) . .
C14I C29I C30I 117.8(12) . .
C14I C29I H29Z 107.9 . .
C30I C29I H29Z 107.9 . .
C14I C29I H29W 107.9 . .
C30I C29I H29W 107.9 . .
H29Z C29I H29W 107.2 . .
C31I C30I C29I 112.7(14) . .
C31I C30I H30Z 109.0 . .
C29I C30I H30Z 109.0 . .
C31I C30I H30W 109.0 . .
C29I C30I H30W 109.0 . .
H30Z C30I H30W 107.8 . .
C32I C31I C30I 141.5(19) . .
C32I C31I H3FA 101.6 . .
C30I C31I H3FA 101.6 . .
C32I C31I H31B 101.6 . .
C30I C31I H31B 101.6 . .
H3FA C31I H31B 104.6 . .
C31I C32I C33I 105.1(16) . .
C31I C32I H3VA 110.7 . .
C33I C32I H3VA 110.7 . .
C31I C32I H3BB 110.7 . .
C33I C32I H3BB 110.7 . .
H3VA C32I H3BB 108.8 . .
C34I C33I C32I 94.9(13) . .
C34I C33I H3AE 112.8 . .
C32I C33I H3AE 112.8 . .
C34I C33I H3AR 112.8 . .
C32I C33I H3AR 112.8 . .
H3AE C33I H3AR 110.2 . .
C15I C34I C33I 114.0(12) . .
C15I C34I H3KK 108.7 . .
C33I C34I H3KK 108.7 . .
C15I C34I H3LL 108.7 . .
C33I C34I H3LL 108.7 . .
H3KK C34I H3LL 107.6 . .
N3F C17F C18F 123.6(6) . .
N3F C17F H17F 118.2 . .
C18F C17F H17F 118.2 . .
C19F C18F C17F 119.5(5) . .
C19F C18F C16I 121.7(5) . .
C17F C18F C16I 118.2(5) . .
C19F C18F C16F 119.2(5) . .
C17F C18F C16F 120.4(5) . .
C18F C19F C20F 117.6(6) . .
C18F C19F H19F 121.2 . .
C20F C19F H19F 121.2 . .
C21F C20F C19F 118.7(6) . .
C21F C20F H20F 120.6 . .
C19F C20F H20F 120.6 . .
N3F C21F C20F 125.1(5) . .
N3F C21F C22F 113.6(5) . .
C20F C21F C22F 121.3(6) . .
N4F C22F C21F 117.3(6) . .
N4F C22F H22F 121.3 . .
C21F C22F H22F 121.3 . .
C24F C23F C28F 120.0(6) . .
C24F C23F N4F 119.9(6) . .
C28F C23F N4F 120.0(6) . .
C23F C24F C25F 120.1(7) . .
C23F C24F H24F 119.9 . .
C25F C24F H24F 119.9 . .
C26F C25F C24F 117.8(7) . .
C26F C25F H25F 121.1 . .
C24F C25F H25F 121.1 . .
F2F C26F C27F 118.6(7) . .
F2F C26F C25F 117.7(7) . .
C27F C26F C25F 123.7(6) . .
C26F C27F C28F 118.1(7) . .
C26F C27F H27F 120.9 . .
C28F C27F H27F 120.9 . .
C27F C28F C23F 120.2(7) . .
C27F C28F H28F 119.9 . .
C23F C28F H28F 119.9 . .
C7G N1G C1G 114.7(6) . .
C7G N1G Fe4 114.8(4) . .
C1G N1G Fe4 130.5(5) . .
C12G N2G C8G 114.2(6) . .
C12G N2G Fe4 130.6(5) . .
C8G N2G Fe4 115.0(4) . .
C6G C1G C2G 119.9(6) . .
C6G C1G N1G 120.5(6) . .
C2G C1G N1G 119.5(6) . .
C1G C2G C3G 120.4(7) . .
C1G C2G H2G 119.8 . .
C3G C2G H2G 119.8 . .
C4G C3G C2G 117.9(7) . .
C4G C3G H3G 121.0 . .
C2G C3G H3G 121.0 . .
F1G C4G C5G 118.8(8) . .
F1G C4G C3G 117.8(8) . .
C5G C4G C3G 123.4(7) . .
C4G C5G C6G 118.2(7) . .
C4G C5G H5G 120.9 . .
C6G C5G H5G 120.9 . .
C1G C6G C5G 120.2(7) . .
C1G C6G H6G 119.9 . .
C5G C6G H6G 119.9 . .
N1G C7G C8G 116.9(6) . .
N1G C7G H7G 121.5 . .
C8G C7G H7G 121.5 . .
N2G C8G C9G 124.2(5) . .
N2G C8G C7G 112.5(5) . .
C9G C8G C7G 123.3(6) . .
C8G C9G C10G 118.7(6) . .
C8G C9G H9G 120.6 . .
C10G C9G H9G 120.6 . .
C11G C10G C9G 118.2(6) . .
C11G C10G H10G 120.9 . .
C9G C10G H10G 120.9 . .
C10G C11G C12G 118.8(5) . .
C10G C11G C13G 124.2(4) . .
C12G C11G C13G 116.0(4) . .
C10G C11G C16G 125.7(5) . 2_655
C12G C11G C16G 114.3(4) . 2_655
C13G C11G C16G 20.8(5) . 2_655
N2G C12G C11G 125.8(6) . .
N2G C12G H12G 117.1 . .
C11G C12G H12G 117.1 . .
N6G N5G C13G 124.3(9) . .
N5G N6G C16G 117.8(8) . .
N5G C13G C14G 120.3(6) . .
N5G C13G C11G 112.5(5) . .
C14G C13G C11G 127.1(5) . .
C13G C14G C15G 116.4(6) . .
C13G C14G C29G 127.1(7) . .
C15G C14G C29G 116.2(6) . .
C16G C15G C14G 116.4(5) . .
C16G C15G C34G 125.8(7) . .
C14G C15G C34G 117.7(6) . .
N6G C16G C15G 123.2(5) . .
C14G C29G C30G 119.9(12) . .
C14G C29G H29R 107.3 . .
C30G C29G H29R 107.3 . .
C14G C29G H29T 107.3 . .
C30G C29G H29T 107.3 . .
H29R C29G H29T 106.9 . .
C31G C30G C29G 114.5(14) . .
C31G C30G H30R 108.6 . .
C29G C30G H30R 108.6 . .
C31G C30G H30T 108.6 . .
C29G C30G H30T 108.6 . .
H30R C30G H30T 107.6 . .
C32G C31G C30G 114.1(17) . .
C32G C31G H3GA 108.7 . .
C30G C31G H3GA 108.7 . .
C32G C31G H3HB 108.7 . .
C30G C31G H3HB 108.7 . .
H3GA C31G H3HB 107.6 . .
C33G C32G C31G 115.5(18) . .
C33G C32G H3NA 108.4 . .
C31G C32G H3NA 108.4 . .
C33G C32G H3MB 108.4 . .
C31G C32G H3MB 108.4 . .
H3NA C32G H3MB 107.5 . .
C32G C33G C34G 117.0(15) . .
C32G C33G H3AT 108.0 . .
C34G C33G H3AT 108.0 . .
C32G C33G H3AP 108.0 . .
C34G C33G H3AP 108.0 . .
H3AT C33G H3AP 107.3 . .
C15G C34G C33G 117.1(12) . .
C15G C34G H3CC 108.0 . .
C33G C34G H3CC 108.0 . .
C15G C34G H3VV 108.0 . .
C33G C34G H3VV 108.0 . .
H3CC C34G H3VV 107.3 . .
C7H N1H C1H 116.8(6) . .
C7H N1H Fe2 114.7(4) . .
C1H N1H Fe2 128.6(5) . .
C12H N2H C8H 115.9(6) . .
C12H N2H Fe2 128.7(5) . .
C8H N2H Fe2 114.6(4) . .
C2H C1H C6H 119.9(6) . .
C2H C1H N1H 120.6(6) . .
C6H C1H N1H 119.5(6) . .
C1H C2H C3H 120.4(7) . .
C1H C2H H2H 119.8 . .
C3H C2H H2H 119.8 . .
C4H C3H C2H 118.0(8) . .
C4H C3H H3H 121.0 . .
C2H C3H H3H 121.0 . .
C5H C4H C3H 123.5(7) . .
C5H C4H F1H 118.8(8) . .
C3H C4H F1H 117.7(8) . .
C4H C5H C6H 118.3(7) . .
C4H C5H H5H 120.8 . .
C6H C5H H5H 120.8 . .
C1H C6H C5H 119.8(7) . .
C1H C6H H6H 120.1 . .
C5H C6H H6H 120.1 . .
N1H C7H C8H 116.7(6) . .
N1H C7H H7H 121.7 . .
C8H C7H H7H 121.7 . .
N2H C8H C9H 123.7(5) . .
N2H C8H C7H 112.7(5) . .
C9H C8H C7H 123.5(5) . .
C8H C9H C10H 119.0(6) . .
C8H C9H H9H 120.5 . .
C10H C9H H9H 120.5 . .
C11H C10H C9H 119.5(6) . .
C11H C10H H10H 120.2 . .
C9H C10H H10H 120.2 . .
C10H C11H C12H 118.0(5) . .
C10H C11H C13H 126.7(5) . .
C12H C11H C13H 112.7(5) . .
C10H C11H C16H 124.8(5) . 2_655
C12H C11H C16H 114.0(5) . 2_655
C13H C11H C16H 32.9(5) . 2_655
N2H C12H C11H 123.7(6) . .
N2H C12H H12H 118.1 . .
C11H C12H H12H 118.1 . .
N6H N5H C13H 124.8(10) . .
N5H N6H C16H 121.0(10) . .
C14H C13H N5H 119.5(7) . .
C14H C13H C11H 127.9(7) . .
N5H C13H C11H 112.6(6) . .
C13H C14H C15H 116.6(7) . .
C13H C14H C29H 127.8(9) . .
C15H C14H C29H 115.5(8) . .
C16H C15H C14H 115.5(7) . .
C16H C15H C34H 128.4(9) . .
C14H C15H C34H 115.4(8) . .
C15H C16H N6H 121.3(7) . .
C14H C29H C30H 115.2(12) . .
C14H C29H H29K 108.5 . .
C30H C29H H29K 108.5 . .
C14H C29H H29L 108.5 . .
C30H C29H H29L 108.5 . .
H29K C29H H29L 107.5 . .
C31H C30H C29H 118.6(15) . .
C31H C30H H30K 107.7 . .
C29H C30H H30K 107.7 . .
C31H C30H H30L 107.7 . .
C29H C30H H30L 107.7 . .
H30K C30H H30L 107.1 . .
C30H C31H C32H 116.9(17) . .
C30H C31H H3JA 108.1 . .
C32H C31H H3JA 108.1 . .
C30H C31H H3KB 108.1 . .
C32H C31H H3KB 108.1 . .
H3JA C31H H3KB 107.3 . .
C33H C32H C31H 122.3(16) . .
C33H C32H H32A 106.8 . .
C31H C32H H32A 106.8 . .
C33H C32H H32B 106.8 . .
C31H C32H H32B 106.8 . .
H32A C32H H32B 106.6 . .
C34H C33H C32H 118.7(14) . .
C34H C33H H399 107.6 . .
C32H C33H H399 107.6 . .
C34H C33H H398 107.6 . .
C32H C33H H398 107.6 . .
H399 C33H H398 107.1 . .
C15H C34H C33H 119.7(11) . .
C15H C34H H3MM 107.4 . .
C33H C34H H3MM 107.4 . .
C15H C34H H3GG 107.4 . .
C33H C34H H3GG 107.4 . .
H3MM C34H H3GG 106.9 . .
F1 P1 F5 93.6(5) . .
F1 P1 F6 94.2(5) . .
F5 P1 F6 90.8(3) . .
F1 P1 F3 93.0(5) . .
F5 P1 F3 172.8(5) . .
F6 P1 F3 91.4(3) . .
F1 P1 F4 89.0(5) . .
F5 P1 F4 89.8(3) . .
F6 P1 F4 176.7(5) . .
F3 P1 F4 87.7(3) . .
F1 P1 F2 178.2(5) . .
F5 P1 F2 86.9(4) . .
F6 P1 F2 87.5(4) . .
F3 P1 F2 86.3(4) . .
F4 P1 F2 89.3(4) . .
F11 P2 F9 179.2(5) . .
F11 P2 F8 90.2(4) . .
F9 P2 F8 89.3(4) . .
F11 P2 F12 90.0(4) . .
F9 P2 F12 89.4(3) . .
F8 P2 F12 91.1(3) . .
F11 P2 F10 90.3(5) . .
F9 P2 F10 90.3(4) . .
F8 P2 F10 89.7(3) . .
F12 P2 F10 179.1(4) . .
F11 P2 F7 90.9(5) . .
F9 P2 F7 89.6(4) . .
F8 P2 F7 178.6(4) . .
F12 P2 F7 89.7(3) . .
F10 P2 F7 89.4(4) . .
F17' P3 F16' 110.9(17) . .
F17' P3 F13' 99.9(15) . .
F16' P3 F13' 96.6(15) . .
F18 P3 F14 92.9(4) . .
F18 P3 F17 93.3(5) . .
F14 P3 F17 91.3(4) . .
F18 P3 F15 92.0(4) . .
F14 P3 F15 91.4(4) . .
F17 P3 F15 173.9(5) . .
F18 P3 F13 91.1(4) . .
F14 P3 F13 176.0(5) . .
F17 P3 F13 88.7(4) . .
F15 P3 F13 88.2(4) . .
F18 P3 F16 177.4(4) . .
F14 P3 F16 89.6(4) . .
F17 P3 F16 87.3(4) . .
F15 P3 F16 87.3(4) . .
F13 P3 F16 86.3(4) . .
F17' P3 F14' 92.7(15) . .
F16' P3 F14' 93.0(15) . .
F13' P3 F14' 160.2(17) . .
F17' P3 F18' 90.8(15) . .
F16' P3 F18' 157.4(16) . .
F13' P3 F18' 85.3(13) . .
F14' P3 F18' 79.3(13) . .
F17' P3 F15' 164.9(16) . .
F16' P3 F15' 83.4(14) . .
F13' P3 F15' 82.9(14) . .
F14' P3 F15' 81.1(13) . .
F18' P3 F15' 74.5(12) . .
F20 P4 F20 178.4(8) . 2_655
F20 P4 F19 90.6(6) . .
F20 P4 F19 90.6(6) 2_655 .
F20 P4 F19 90.6(6) . 2_655
F20 P4 F19 90.6(6) 2_655 2_655
F19 P4 F19 87.1(8) . 2_655
F20 P4 F21 88.9(5) . .
F20 P4 F21 89.9(6) 2_655 .
F19 P4 F21 179.5(6) . .
F19 P4 F21 93.1(5) 2_655 .
F20 P4 F21 89.9(6) . 2_655
F20 P4 F21 88.9(5) 2_655 2_655
F19 P4 F21 93.1(5) . 2_655
F19 P4 F21 179.5(6) 2_655 2_655
F21 P4 F21 86.8(7) . 2_655
F25 P5 F26 176.3(7) . .
F25 P5 F27 89.9(6) . .
F26 P5 F27 88.3(5) . .
F25 P5 F29 87.6(5) . .
F26 P5 F29 94.2(5) . .
F27 P5 F29 177.1(5) . .
F25 P5 F30 87.6(6) . .
F26 P5 F30 89.1(5) . .
F27 P5 F30 88.8(5) . .
F29 P5 F30 89.7(5) . .
F25 P5 F28 94.1(7) . .
F26 P5 F28 89.2(5) . .
F27 P5 F28 94.0(6) . .
F29 P5 F28 87.6(5) . .
F30 P5 F28 176.7(6) . .
F31 P6 F32 178.7(6) . .
F31 P6 F34 89.0(4) . .
F32 P6 F34 90.9(5) . .
F31 P6 F35 91.5(6) . .
F32 P6 F35 89.8(5) . .
F34 P6 F35 89.2(4) . .
F31 P6 F36 89.0(5) . .
F32 P6 F36 91.1(5) . .
F34 P6 F36 178.0(5) . .
F35 P6 F36 90.7(4) . .
F31 P6 F33 90.3(5) . .
F32 P6 F33 88.5(4) . .
F34 P6 F33 92.1(4) . .
F35 P6 F33 177.8(5) . .
F36 P6 F33 88.0(4) . .
F41 P7 F39 172.6(10) . .
F41 P7 F42 85.9(9) . .
F39 P7 F42 91.7(7) . .
F41 P7 F40 92.8(8) . .
F39 P7 F40 88.7(9) . .
F42 P7 F40 172.8(10) . .
F41 P7 F37 87.4(9) . .
F39 P7 F37 85.5(8) . .
F42 P7 F37 87.3(9) . .
F40 P7 F37 85.5(8) . .
F41 P7 F38 92.1(9) . .
F39 P7 F38 95.0(9) . .
F42 P7 F38 93.1(9) . .
F40 P7 F38 94.0(9) . .
F37 P7 F38 179.3(10) . .
F39' P7' F38' 78.8(17) . .
F39' P7' F40' 84.9(16) . .
F38' P7' F40' 90.5(17) . .
F39' P7' F42' 93.2(10) . .
F38' P7' F42' 81.5(17) . .
F40' P7' F42' 172.0(16) . .
F39' P7' F41' 158.7(17) . .
F38' P7' F41' 122.4(18) . .
F40' P7' F41' 96.8(14) . .
F42' P7' F41' 87.8(10) . .
F39' P7' F37' 93.8(16) . .
F38' P7' F37' 172.3(18) . .
F40' P7' F37' 90.9(17) . .
F42' P7' F37' 96.9(16) . .
F41' P7' F37' 64.9(15) . .
F48 P8 F47 97.7(6) . .
F48 P8 F44 95.6(6) . .
F47 P8 F44 93.7(5) . .
F48 P8 F43 89.6(5) . .
F47 P8 F43 88.0(5) . .
F44 P8 F43 174.3(6) . .
F48 P8 F45 88.8(6) . .
F47 P8 F45 171.6(6) . .
F44 P8 F45 91.0(6) . .
F43 P8 F45 86.7(5) . .
F48 P8 F46 174.7(6) . .
F47 P8 F46 86.7(6) . .
F44 P8 F46 87.2(5) . .
F43 P8 F46 87.4(5) . .
F45 P8 F46 86.6(6) . .
F54' P9 F51' 94.2(18) . .
F50 P9 F53 94.3(9) . .
F50 P9 F52 88.7(8) . .
F53 P9 F52 90.7(8) . .
F50 P9 F49 177.4(10) . .
F53 P9 F49 86.7(8) . .
F52 P9 F49 88.9(9) . .
F54' P9 F49' 90.3(19) . .
F51' P9 F49' 94(2) . .
F54' P9 F50' 93.4(19) . .
F51' P9 F50' 93.0(18) . .
F49' P9 F50' 171(2) . .
F54' P9 F52' 173(2) . .
F51' P9 F52' 92.0(17) . .
F49' P9 F52' 86.9(18) . .
F50' P9 F52' 88.6(18) . .
F50 P9 F54 93.6(9) . .
F53 P9 F54 90.6(8) . .
F52 P9 F54 177.2(10) . .
F49 P9 F54 88.7(8) . .
F50 P9 F51 89.7(8) . .
F53 P9 F51 175.6(9) . .
F52 P9 F51 91.3(8) . .
F49 P9 F51 89.4(9) . .
F54 P9 F51 87.2(8) . .
F54' P9 F53' 86.7(17) . .
F51' P9 F53' 178(2) . .
F49' P9 F53' 83.3(17) . .
F50' P9 F53' 89.2(18) . .
F52' P9 F53' 86.9(16) . .
F56' P10 F57' 98.4(14) . .
F58 P10 F55 100.4(12) . .
F56' P10 F58' 95.2(13) . .
F57' P10 F58' 166.1(14) . .
F58 P10 F60 91.9(6) . .
F55 P10 F60 95.6(12) . .
F56' P10 F60' 93.8(14) . .
F57' P10 F60' 93.2(13) . .
F58' P10 F60' 88.7(12) . .
F58 P10 F59 91.0(6) . .
F55 P10 F59 96.0(12) . .
F60 P10 F59 167.4(12) . .
F58 P10 F57 162.3(12) . .
F55 P10 F57 97.3(12) . .
F60 P10 F57 87.2(6) . .
F59 P10 F57 86.4(6) . .
F56' P10 F59' 95.8(15) . .
F57' P10 F59' 88.5(13) . .
F58' P10 F59' 87.2(12) . .
F60' P10 F59' 169.9(15) . .
F58 P10 F56 80.3(10) . .
F55 P10 F56 173.8(13) . .
F60 P10 F56 78.3(10) . .
F59 P10 F56 90.1(11) . .
F57 P10 F56 82.3(11) . .
F56' P10 F55' 171.7(15) . .
F57' P10 F55' 85.0(12) . .
F58' P10 F55' 81.9(12) . .
F60' P10 F55' 78.5(12) . .
F59' P10 F55' 91.7(13) . .
C2Y N1Y C6Y 114.5(9) . .
C2Y N1Y C10Y 110.6(8) . .
C6Y N1Y C10Y 108.9(9) . .
C2Y N1Y C14Y 108.6(8) . .
C6Y N1Y C14Y 103.0(9) . .
C10Y N1Y C14Y 111.0(9) . .
C3Y C2Y N1Y 118.1(9) . .
C3Y C2Y H2YA 107.8 . .
N1Y C2Y H2YA 107.8 . .
C3Y C2Y H2YB 107.8 . .
N1Y C2Y H2YB 107.8 . .
H2YA C2Y H2YB 107.1 . .
C2Y C3Y C4Y 112.1(11) . .
C2Y C3Y H3YA 109.2 . .
C4Y C3Y H3YA 109.2 . .
C2Y C3Y H3YB 109.2 . .
C4Y C3Y H3YB 109.2 . .
H3YA C3Y H3YB 107.9 . .
C3Y C4Y C5Y 112.9(13) . .
C3Y C4Y H4YA 109.0 . .
C5Y C4Y H4YA 109.0 . .
C3Y C4Y H4YB 109.0 . .
C5Y C4Y H4YB 109.0 . .
H4YA C4Y H4YB 107.8 . .
C4Y C5Y H5YA 109.5 . .
C4Y C5Y H5YB 109.5 . .
H5YA C5Y H5YB 109.5 . .
C4Y C5Y H5YC 109.5 . .
H5YA C5Y H5YC 109.5 . .
H5YB C5Y H5YC 109.5 . .
C7Y C6Y N1Y 121.4(11) . .
C7Y C6Y H6YA 107.0 . .
N1Y C6Y H6YA 107.0 . .
C7Y C6Y H6YB 107.0 . .
N1Y C6Y H6YB 107.0 . .
H6YA C6Y H6YB 106.7 . .
C8Y C7Y C6Y 123.3(13) . .
C8Y C7Y H7Y1 106.5 . .
C6Y C7Y H7Y1 106.5 . .
C8Y C7Y H7Y2 106.5 . .
C6Y C7Y H7Y2 106.5 . .
H7Y1 C7Y H7Y2 106.5 . .
C9Y C8Y C7Y 140.0(15) . .
C9Y C8Y H8Y1 102.0 . .
C7Y C8Y H8Y1 102.0 . .
C9Y C8Y H8Y2 102.0 . .
C7Y C8Y H8Y2 102.0 . .
H8Y1 C8Y H8Y2 104.8 . .
C8Y C9Y H9Y1 109.5 . .
C8Y C9Y H9Y2 109.5 . .
H9Y1 C9Y H9Y2 109.5 . .
C8Y C9Y H9Y3 109.5 . .
H9Y1 C9Y H9Y3 109.5 . .
H9Y2 C9Y H9Y3 109.5 . .
C11Y C10Y N1Y 117.2(10) . .
C11Y C10Y H10Y 108.0 . .
N1Y C10Y H10Y 108.0 . .
C11Y C10Y H10X 108.0 . .
N1Y C10Y H10X 108.0 . .
H10Y C10Y H10X 107.2 . .
C10Y C11Y C12Y 112.7(11) . .
C10Y C11Y H199 109.1 . .
C12Y C11Y H199 109.1 . .
C10Y C11Y H198 109.1 . .
C12Y C11Y H198 109.1 . .
H199 C11Y H198 107.8 . .
C13Y C12Y C11Y 108.7(12) . .
C13Y C12Y H1QA 110.0 . .
C11Y C12Y H1QA 110.0 . .
C13Y C12Y H1WB 110.0 . .
C11Y C12Y H1WB 110.0 . .
H1QA C12Y H1WB 108.3 . .
C12Y C13Y H177 109.5 . .
C12Y C13Y H178 109.5 . .
H177 C13Y H178 109.5 . .
C12Y C13Y H179 109.5 . .
H177 C13Y H179 109.5 . .
H178 C13Y H179 109.5 . .
C15Y C14Y N1Y 120.5(11) . .
C15Y C14Y H14A 107.2 . .
N1Y C14Y H14A 107.2 . .
C15Y C14Y H14B 107.2 . .
N1Y C14Y H14B 107.2 . .
H14A C14Y H14B 106.8 . .
C14Y C15Y C16Y 112.9(14) . .
C14Y C15Y H15A 109.0 . .
C16Y C15Y H15A 109.0 . .
C14Y C15Y H15B 109.0 . .
C16Y C15Y H15B 109.0 . .
H15A C15Y H15B 107.8 . .
C17Y C16Y C15Y 134(2) . .
C17Y C16Y H164 103.6 . .
C15Y C16Y H164 103.6 . .
C17Y C16Y H165 103.6 . .
C15Y C16Y H165 103.6 . .
H164 C16Y H165 105.3 . .
C16Y C17Y H17A 109.5 . .
C16Y C17Y H17G 109.5 . .
H17A C17Y H17G 109.5 . .
C16Y C17Y H17H 109.5 . .
H17A C17Y H17H 109.5 . .
H17G C17Y H17H 109.5 . .
C14X N1X C2X 110.8(19) . .
C14X N1X C6X 110(2) . .
C2X N1X C6X 109.8(19) . .
C14X N1X C10X 110(2) . .
C2X N1X C10X 106.8(19) . .
C6X N1X C10X 109(2) . .
C3X C2X N1X 112.8(19) . .
C3X C2X H2XA 109.0 . .
N1X C2X H2XA 109.0 . .
C3X C2X H2XB 109.0 . .
N1X C2X H2XB 109.0 . .
H2XA C2X H2XB 107.8 . .
C2X C3X C4X 110(2) . .
C2X C3X H3XX 109.7 . .
C4X C3X H3XX 109.7 . .
C2X C3X H3XB 109.7 . .
C4X C3X H3XB 109.7 . .
H3XX C3X H3XB 108.2 . .
C5X C4X C3X 111(2) . .
C5X C4X H4XA 109.5 . .
C3X C4X H4XA 109.5 . .
C5X C4X H4XB 109.5 . .
C3X C4X H4XB 109.5 . .
H4XA C4X H4XB 108.1 . .
C4X C5X H5XA 109.5 . .
C4X C5X H5XB 109.5 . .
H5XA C5X H5XB 109.5 . .
C4X C5X H5XC 109.5 . .
H5XA C5X H5XC 109.5 . .
H5XB C5X H5XC 109.5 . .
C7X C6X N1X 116(2) . .
C7X C6X H6XA 108.3 . .
N1X C6X H6XA 108.3 . .
C7X C6X H6XB 108.3 . .
N1X C6X H6XB 108.3 . .
H6XA C6X H6XB 107.4 . .
C6X C7X C8X 119(3) . .
C6X C7X H7XA 107.6 . .
C8X C7X H7XA 107.6 . .
C6X C7X H7XB 107.6 . .
C8X C7X H7XB 107.6 . .
H7XA C7X H7XB 107.0 . .
C7X C8X C9X 110(3) . .
C7X C8X H8XA 109.7 . .
C9X C8X H8XA 109.7 . .
C7X C8X H8XB 109.7 . .
C9X C8X H8XB 109.7 . .
H8XA C8X H8XB 108.2 . .
C8X C9X H9XA 109.5 . .
C8X C9X H9XB 109.5 . .
H9XA C9X H9XB 109.5 . .
C8X C9X H9XC 109.5 . .
H9XA C9X H9XC 109.5 . .
H9XB C9X H9XC 109.5 . .
C11X C10X N1X 115(2) . .
C11X C10X H10Q 108.5 . .
N1X C10X H10Q 108.5 . .
C11X C10X H10W 108.5 . .
N1X C10X H10W 108.5 . .
H10Q C10X H10W 107.5 . .
C10X C11X C12X 110(3) . .
C10X C11X H11A 109.6 . .
C12X C11X H11A 109.6 . .
C10X C11X H11B 109.6 . .
C12X C11X H11B 109.6 . .
H11A C11X H11B 108.1 . .
C13X C12X C11X 116(3) . .
C13X C12X H1EA 108.4 . .
C11X C12X H1EA 108.4 . .
C13X C12X H1RB 108.4 . .
C11X C12X H1RB 108.4 . .
H1EA C12X H1RB 107.4 . .
C12X C13X H13A 109.5 . .
C12X C13X H13B 109.5 . .
H13A C13X H13B 109.5 . .
C12X C13X H13C 109.5 . .
H13A C13X H13C 109.5 . .
H13B C13X H13C 109.5 . .
C15X C14X N1X 123(3) . .
C15X C14X H1AK 106.6 . .
N1X C14X H1AK 106.6 . .
C15X C14X H1AJ 106.5 . .
N1X C14X H1AJ 106.6 . .
H1AK C14X H1AJ 106.5 . .
C14X C15X C16X 113(3) . .
C14X C15X H1QQ 109.0 . .
C16X C15X H1QQ 109.0 . .
C14X C15X H1RR 109.0 . .
C16X C15X H1RR 109.0 . .
H1QQ C15X H1RR 107.8 . .
C17X C16X C15X 107(3) . .
C17X C16X H16A 110.2 . .
C15X C16X H16A 110.2 . .
C17X C16X H16B 110.2 . .
C15X C16X H16B 110.2 . .
H16A C16X H16B 108.5 . .
C16X C17X H17X 109.5 . .
C16X C17X H17Y 109.5 . .
H17X C17X H17Y 109.5 . .
C16X C17X H17Z 109.5 . .
H17X C17X H17Z 109.5 . .
H17Y C17X H17Z 109.5 . .
C86Z C85Z C90Z 120.0 . .
C86Z C85Z H85Z 120.0 . .
C90Z C85Z H85Z 120.0 . .
C85Z C86Z C87Z 120.0 . .
C85Z C86Z H86Z 120.0 . .
C87Z C86Z H86Z 120.0 . .
C88Z C87Z C86Z 120.0 . .
C88Z C87Z H87Z 120.0 . .
C86Z C87Z H87Z 120.0 . .
C87Z C88Z C89Z 120.0 . .
C87Z C88Z H88Z 120.0 . .
C89Z C88Z H88Z 120.0 . .
C90Z C89Z C88Z 120.0 . .
C90Z C89Z H89Z 120.0 . .
C88Z C89Z H89Z 120.0 . .
C89Z C90Z C85Z 120.0 . .
C89Z C90Z H90Z 120.0 . .
C85Z C90Z H90Z 120.0 . .
C2Z C1Z C6Z 120.0 . .
C2Z C1Z H1Z 120.0 . .
C6Z C1Z H1Z 120.0 . .
C1Z C2Z C3Z 120.0 . .
C1Z C2Z H2Z 120.0 . .
C3Z C2Z H2Z 120.0 . .
C2Z C3Z C4Z 120.0 . .
C2Z C3Z H3Z 120.0 . .
C4Z C3Z H3Z 120.0 . .
C5Z C4Z C3Z 120.0 . .
C5Z C4Z H4Z 120.0 . .
C3Z C4Z H4Z 120.0 . .
C6Z C5Z C4Z 120.0 . .
C6Z C5Z H5Z 120.0 . .
C4Z C5Z H5Z 120.0 . .
C5Z C6Z C1Z 120.0 . .
C5Z C6Z H6Z 120.0 . .
C1Z C6Z H6Z 120.0 . .
C8Z C7Z C12Z 120.0 . .
C8Z C7Z H7Z 120.0 . .
C12Z C7Z H7Z 120.0 . .
C9Z C8Z C7Z 120.0 . .
C9Z C8Z H8Z 120.0 . .
C7Z C8Z H8Z 120.0 . .
C8Z C9Z C10Z 120.0 . .
C8Z C9Z H9Z 120.0 . .
C10Z C9Z H9Z 120.0 . .
C11Z C10Z C9Z 120.0 . .
C11Z C10Z H10Z 120.0 . .
C9Z C10Z H10Z 120.0 . .
C12Z C11Z C10Z 120.0 . .
C12Z C11Z H11Z 120.0 . .
C10Z C11Z H11Z 120.0 . .
C11Z C12Z C7Z 120.0 . .
C11Z C12Z H12Z 120.0 . .
C7Z C12Z H12Z 120.0 . .
C14Z C13Z C18Z 120.0 . .
C14Z C13Z H13Z 120.0 . .
C18Z C13Z H13Z 120.0 . .
C15Z C14Z C13Z 120.0 . .
C15Z C14Z H14Z 120.0 . .
C13Z C14Z H14Z 120.0 . .
C14Z C15Z C16Z 120.0 . .
C14Z C15Z H15Z 120.0 . .
C16Z C15Z H15Z 120.0 . .
C17Z C16Z C15Z 120.0 . .
C17Z C16Z H16Z 120.0 . .
C15Z C16Z H16Z 120.0 . .
C16Z C17Z C18Z 120.0 . .
C16Z C17Z H1ZZ 120.0 . .
C18Z C17Z H1ZZ 120.0 . .
C17Z C18Z C13Z 120.0 . .
C17Z C18Z H18Z 120.0 . .
C13Z C18Z H18Z 120.0 . .
C20Z C19Z C24Z 120.0 . .
C20Z C19Z H19Z 120.0 . .
C24Z C19Z H19Z 120.0 . .
C21Z C20Z C19Z 120.0 . .
C21Z C20Z H20Z 120.0 . .
C19Z C20Z H20Z 120.0 . .
C20Z C21Z C22Z 120.0 . .
C20Z C21Z H21Z 120.0 . .
C22Z C21Z H21Z 120.0 . .
C21Z C22Z C23Z 120.0 . .
C21Z C22Z H22Z 120.0 . .
C23Z C22Z H22Z 120.0 . .
C24Z C23Z C22Z 120.0 . .
C24Z C23Z H23Z 120.0 . .
C22Z C23Z H23Z 120.0 . .
C23Z C24Z C19Z 120.0 . .
C23Z C24Z H24Z 120.0 . .
C19Z C24Z H24Z 120.0 . .
C26Z C25Z C30Z 120.0 . .
C26Z C25Z H25Z 120.0 . .
C30Z C25Z H25Z 120.0 . .
C27Z C26Z C25Z 120.0 . .
C27Z C26Z H26Z 120.0 . .
C25Z C26Z H26Z 120.0 . .
C26Z C27Z C28Z 120.0 . .
C26Z C27Z H27Z 120.0 . .
C28Z C27Z H27Z 120.0 . .
C27Z C28Z C29Z 120.0 . .
C27Z C28Z H28Z 120.0 . .
C29Z C28Z H28Z 120.0 . .
C30Z C29Z C28Z 120.0 . .
C30Z C29Z H299 120.0 . .
C28Z C29Z H299 120.0 . .
C29Z C30Z C25Z 120.0 . .
C29Z C30Z H301 120.0 . .
C25Z C30Z H301 120.0 . .
C26U C25U C30U 120.0 . .
C26U C25U H25U 120.0 . .
C30U C25U H25U 120.0 . .
C25U C26U C27U 120.0 . .
C25U C26U H26U 120.0 . .
C27U C26U H26U 120.0 . .
C28U C27U C26U 120.0 . .
C28U C27U H27U 120.0 . .
C26U C27U H27U 120.0 . .
C27U C28U C29U 120.0 . .
C27U C28U H28U 120.0 . .
C29U C28U H28U 120.0 . .
C30U C29U C28U 120.0 . .
C30U C29U H29U 120.0 . .
C28U C29U H29U 120.0 . .
C29U C30U C25U 120.0 . .
C29U C30U H30U 120.0 . .
C25U C30U H30U 120.0 . .
C32Z C31Z C36Z 120.0 . .
C32Z C31Z H31Z 120.0 . .
C36Z C31Z H31Z 120.0 . .
C33Z C32Z C31Z 120.0 . .
C33Z C32Z H32Z 120.0 . .
C31Z C32Z H32Z 120.0 . .
C34Z C33Z C32Z 120.0 . .
C34Z C33Z H33Z 120.0 . .
C32Z C33Z H33Z 120.0 . .
C33Z C34Z C35Z 120.0 . .
C33Z C34Z H34Z 120.0 . .
C35Z C34Z H34Z 120.0 . .
C36Z C35Z C34Z 120.0 . .
C36Z C35Z H35Z 120.0 . .
C34Z C35Z H35Z 120.0 . .
C35Z C36Z C31Z 120.0 . .
C35Z C36Z H36Z 120.0 . .
C31Z C36Z H36Z 120.0 . .
C74Z C73Z C78Z 120.0 . .
C74Z C73Z H73Z 120.0 . .
C78Z C73Z H73Z 120.0 . .
C73Z C74Z C75Z 120.0 . .
C73Z C74Z H74Z 120.0 . .
C75Z C74Z H74Z 120.0 . .
C74Z C75Z C76Z 120.0 . .
C74Z C75Z H75Z 120.0 . .
C76Z C75Z H75Z 120.0 . .
C75Z C76Z C77Z 120.0 . .
C75Z C76Z H76Z 120.0 . .
C77Z C76Z H76Z 120.0 . .
C78Z C77Z C76Z 120.0 . .
C78Z C77Z H77Z 120.0 . .
C76Z C77Z H77Z 120.0 . .
C77Z C78Z C73Z 120.0 . .
C77Z C78Z H78Z 120.0 . .
C73Z C78Z H78Z 120.0 . .
C36V C31V C32V 120.0 . .
C36V C31V H31V 120.0 . .
C32V C31V H31V 120.0 . .
C33V C32V C31V 120.0 . .
C33V C32V H32V 120.0 . .
C31V C32V H32V 120.0 . .
C32V C33V C34V 120.0 . .
C32V C33V H33V 120.0 . .
C34V C33V H33V 120.0 . .
C35V C34V C33V 120.0 . .
C35V C34V H34V 120.0 . .
C33V C34V H34V 120.0 . .
C36V C35V C34V 120.0 . .
C36V C35V H35V 120.0 . .
C34V C35V H35V 120.0 . .
C35V C36V C31V 120.0 . .
C35V C36V H36V 120.0 . .
C31V C36V H36V 120.0 . .
C38Z C37Z C42Z 120.0 . .
C38Z C37Z H37Z 120.0 . .
C42Z C37Z H37Z 120.0 . .
C39Z C38Z C37Z 120.0 . .
C39Z C38Z H38Z 120.0 . .
C37Z C38Z H38Z 120.0 . .
C40Z C39Z C38Z 120.0 . .
C40Z C39Z H39Z 120.0 . .
C38Z C39Z H39Z 120.0 . .
C39Z C40Z C41Z 120.0 . .
C39Z C40Z H40Z 120.0 . .
C41Z C40Z H40Z 120.0 . .
C42Z C41Z C40Z 120.0 . .
C42Z C41Z H41Z 120.0 . .
C40Z C41Z H41Z 120.0 . .
C41Z C42Z C37Z 120.0 . .
C41Z C42Z H42Z 120.0 . .
C37Z C42Z H42Z 120.0 . .
C38V C37V C42V 120.0 . .
C38V C37V H37V 120.0 . .
C42V C37V H37V 120.0 . .
C37V C38V C39V 120.0 . .
C37V C38V H38V 120.0 . .
C39V C38V H38V 120.0 . .
C40V C39V C38V 120.0 . .
C40V C39V H39V 120.0 . .
C38V C39V H39V 120.0 . .
C41V C40V C39V 120.0 . .
C41V C40V H40V 120.0 . .
C39V C40V H40V 120.0 . .
C40V C41V C42V 120.0 . .
C40V C41V H41V 120.0 . .
C42V C41V H41V 120.0 . .
C41V C42V C37V 120.0 . .
C41V C42V H42V 120.0 . .
C37V C42V H42V 120.0 . .
C44Z C43Z C48Z 120.0 . .
C44Z C43Z H43Z 120.0 . .
C48Z C43Z H43Z 120.0 . .
C45Z C44Z C43Z 120.0 . .
C45Z C44Z H44Z 120.0 . .
C43Z C44Z H44Z 120.0 . .
C44Z C45Z C46Z 120.0 . .
C44Z C45Z H45Z 120.0 . .
C46Z C45Z H45Z 120.0 . .
C45Z C46Z C47Z 120.0 . .
C45Z C46Z H46Z 120.0 . .
C47Z C46Z H46Z 120.0 . .
C48Z C47Z C46Z 120.0 . .
C48Z C47Z H47Z 120.0 . .
C46Z C47Z H47Z 120.0 . .
C47Z C48Z C43Z 120.0 . .
C47Z C48Z H48Z 120.0 . .
C43Z C48Z H48Z 120.0 . .
C50Z C49Z C54Z 120.0 . .
C50Z C49Z H49Z 120.0 . .
C54Z C49Z H49Z 120.0 . .
C51Z C50Z C49Z 120.0 . .
C51Z C50Z H50Z 120.0 . .
C49Z C50Z H50Z 120.0 . .
C50Z C51Z C52Z 120.0 . .
C50Z C51Z H51Z 120.0 . .
C52Z C51Z H51Z 120.0 . .
C53Z C52Z C51Z 120.0 . .
C53Z C52Z H52Z 120.0 . .
C51Z C52Z H52Z 120.0 . .
C52Z C53Z C54Z 120.0 . .
C52Z C53Z H53Z 120.0 . .
C54Z C53Z H53Z 120.0 . .
C53Z C54Z C49Z 120.0 . .
C53Z C54Z H54Z 120.0 . .
C49Z C54Z H54Z 120.0 . .
N6S C11S C12S 165(4) . .
C11S C12S H12I 119.4 . .
C11S C12S H12J 110.3 . .
H12I C12S H12J 109.5 . .
C11S C12S H12K 98.0 . .
H12I C12S H12K 109.5 . .
H12J C12S H12K 109.5 . .
C56Z C55Z C60Z 120.0 . .
C56Z C55Z H55Z 120.0 . .
C60Z C55Z H55Z 120.0 . .
C55Z C56Z C57Z 120.0 . .
C55Z C56Z H56Z 120.0 . .
C57Z C56Z H56Z 120.0 . .
C58Z C57Z C56Z 120.0 . .
C58Z C57Z H57Z 120.0 . .
C56Z C57Z H57Z 120.0 . .
C57Z C58Z C59Z 120.0 . .
C57Z C58Z H58Z 120.0 . .
C59Z C58Z H58Z 120.0 . .
C58Z C59Z C60Z 120.0 . .
C58Z C59Z H59Z 120.0 . .
C60Z C59Z H59Z 120.0 . .
C59Z C60Z C55Z 120.0 . .
C59Z C60Z H60Z 120.0 . .
C55Z C60Z H60Z 120.0 . .
C62Z C61Z C66Z 120.0 . .
C62Z C61Z H61Z 120.0 . .
C66Z C61Z H61Z 120.0 . .
C63Z C62Z C61Z 120.0 . .
C63Z C62Z H62Z 120.0 . .
C61Z C62Z H62Z 120.0 . .
C62Z C63Z C64Z 120.0 . .
C62Z C63Z H63Z 120.0 . .
C64Z C63Z H63Z 120.0 . .
C63Z C64Z C65Z 120.0 . .
C63Z C64Z H64Z 120.0 . .
C65Z C64Z H64Z 120.0 . .
C66Z C65Z C64Z 120.0 . .
C66Z C65Z H65Z 120.0 . .
C64Z C65Z H65Z 120.0 . .
C65Z C66Z C61Z 120.0 . .
C65Z C66Z H66Z 120.0 . .
C61Z C66Z H66Z 120.0 . .
C62U C61U C66U 120.0 . .
C62U C61U H61U 120.0 . .
C66U C61U H61U 120.0 . .
C61U C62U C63U 120.0 . .
C61U C62U H62U 120.0 . .
C63U C62U H62U 120.0 . .
C62U C63U C64U 120.0 . .
C62U C63U H63U 120.0 . .
C64U C63U H63U 120.0 . .
C65U C64U C63U 120.0 . .
C65U C64U H64U 120.0 . .
C63U C64U H64U 120.0 . .
C64U C65U C66U 120.0 . .
C64U C65U H65U 120.0 . .
C66U C65U H65U 120.0 . .
C65U C66U C61U 120.0 . .
C65U C66U H66U 120.0 . .
C61U C66U H66U 120.0 . .
C67Z C68Z C72Z 120.0 . .
C67Z C68Z H68Z 120.0 . .
C72Z C68Z H68Z 120.0 . .
C69Z C67Z C68Z 120.0 . .
C69Z C67Z H67Z 120.0 . .
C68Z C67Z H67Z 120.0 . .
C67Z C69Z C70Z 120.0 . .
C67Z C69Z H69Z 120.0 . .
C70Z C69Z H69Z 120.0 . .
C69Z C70Z C71Z 120.0 . .
C69Z C70Z H70Z 120.0 . .
C71Z C70Z H70Z 120.0 . .
C72Z C71Z C70Z 120.0 . .
C72Z C71Z H71Z 120.0 . .
C70Z C71Z H71Z 120.0 . .
C71Z C72Z C68Z 120.0 . .
C71Z C72Z H72Z 120.0 . .
C68Z C72Z H72Z 120.0 . .
C80Z C79Z C84Z 120.0 . .
C80Z C79Z H79Z 120.0 . .
C84Z C79Z H79Z 120.0 . .
C81Z C80Z C79Z 120.0 . .
C81Z C80Z H80Z 120.0 . .
C79Z C80Z H80Z 120.0 . .
C80Z C81Z C82Z 120.0 . .
C80Z C81Z H81Z 120.0 . .
C82Z C81Z H81Z 120.0 . .
C83Z C82Z C81Z 120.0 . .
C83Z C82Z H82Z 120.0 . .
C81Z C82Z H82Z 120.0 . .
C82Z C83Z C84Z 120.0 . .
C82Z C83Z H83Z 120.0 . .
C84Z C83Z H83Z 120.0 . .
C83Z C84Z C79Z 120.0 . .
C83Z C84Z H84Z 120.0 . .
C79Z C84Z H84Z 120.0 . .
C80V C79V C84V 120.0 . .
C80V C79V H79V 120.0 . .
C84V C79V H79V 120.0 . .
C79V C80V C81V 120.0 . .
C79V C80V H80V 120.0 . .
C81V C80V H80V 120.0 . .
C82V C81V C80V 120.0 . .
C82V C81V H81V 120.0 . .
C80V C81V H81V 120.0 . .
C81V C82V C83V 120.0 . .
C81V C82V H82V 120.0 . .
C83V C82V H82V 120.0 . .
C82V C83V C84V 120.0 . .
C82V C83V H83V 120.0 . .
C84V C83V H83V 120.0 . .
C83V C84V C79V 120.0 . .
C83V C84V H84V 120.0 . .
C79V C84V H84V 120.0 . .
C92Z C91Z C96Z 120.0 . .
C92Z C91Z H91Z 120.0 . .
C96Z C91Z H91Z 120.0 . .
C93Z C92Z C91Z 120.0 . .
C93Z C92Z H92Z 120.0 . .
C91Z C92Z H92Z 120.0 . .
C94Z C93Z C92Z 120.0 . .
C94Z C93Z H93Z 120.0 . .
C92Z C93Z H93Z 120.0 . .
C95Z C94Z C93Z 120.0 . .
C95Z C94Z H94Z 120.0 . .
C93Z C94Z H94Z 120.0 . .
C94Z C95Z C96Z 120.0 . .
C94Z C95Z H95Z 120.0 . .
C96Z C95Z H95Z 120.0 . .
C95Z C96Z C91Z 120.0 . .
C95Z C96Z H96Z 120.0 . .
C91Z C96Z H96Z 120.0 . .
C2U C1U C6U 120.0 . .
C2U C1U H1U 120.0 . .
C6U C1U H1U 120.0 . .
C3U C2U C1U 120.0 . .
C3U C2U H2U 120.0 . .
C1U C2U H2U 120.0 . .
C2U C3U C4U 120.0 . .
C2U C3U H3U 120.0 . .
C4U C3U H3U 120.0 . .
C5U C4U C3U 120.0 . .
C5U C4U H4U 120.0 . .
C3U C4U H4U 120.0 . .
C4U C5U C6U 120.0 . .
C4U C5U H5U 120.0 . .
C6U C5U H5U 120.0 . .
C5U C6U C1U 120.0 . .
C5U C6U H6U 120.0 . .
C1U C6U H6U 120.0 . .
C74U C75U C79U 120.0 . .
C74U C75U H75U 120.0 . .
C79U C75U H75U 120.0 . .
C75U C74U C78U 120.0 . .
C75U C74U H74U 120.0 . .
C78U C74U H74U 120.0 . .
C77U C78U C74U 120.0 . .
C77U C78U H78U 120.0 . .
C74U C78U H78U 120.0 . .
C76U C77U C78U 120.0 . .
C76U C77U H77U 120.0 . .
C78U C77U H77U 120.0 . .
C77U C76U C79U 120.0 . .
C77U C76U H76U 120.0 . .
C79U C76U H76U 120.0 . .
C76U C79U C75U 120.0 . .
C76U C79U H79U 120.0 . .
C75U C79U H79U 120.0 . .
C8U C7U C12U 120.0 . .
C8U C7U H7U 120.0 . .
C12U C7U H7U 120.0 . .
C7U C8U C9U 120.0 . .
C7U C8U H8U 120.0 . .
C9U C8U H8U 120.0 . .
C10U C9U C8U 120.0 . .
C10U C9U H9U 120.0 . .
C8U C9U H9U 120.0 . .
C9U C10U C11U 120.0 . .
C9U C10U H10U 120.0 . .
C11U C10U H10U 120.0 . .
C12U C11U C10U 120.0 . .
C12U C11U H11U 120.0 . .
C10U C11U H11U 120.0 . .
C11U C12U C7U 120.0 . .
C11U C12U H12U 120.0 . .
C7U C12U H12U 120.0 . .
N1S C1S C2S 178(4) . .
C1S C2S H268 109.5 . .
C1S C2S H267 109.5 . .
H268 C2S H267 109.5 . .
C1S C2S H266 109.5 . .
H268 C2S H266 109.5 . .
H267 C2S H266 109.5 . .
N1S' C1S' C2S' 167(4) . .
C1S' C2S' H2SA 109.5 . .
C1S' C2S' H2SB 109.5 . .
H2SA C2S' H2SB 109.5 . .
C1S' C2S' H2SC 109.5 . .
H2SA C2S' H2SC 109.5 . .
H2SB C2S' H2SC 109.5 . .
N2S C3S C4S 178.9(15) . .
C3S C4S H4SA 109.5 . .
C3S C4S H4SB 109.5 . .
H4SA C4S H4SB 109.5 . .
C3S C4S H4SC 109.5 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
N3S C5S C6S 169(2) . .
C5S C6S H6S1 109.5 . .
C5S C6S H6S2 109.5 . .
H6S1 C6S H6S2 109.5 . .
C5S C6S H6S3 109.5 . .
H6S1 C6S H6S3 109.5 . .
H6S2 C6S H6S3 109.5 . .
N4S C7S C8S 174(3) . .
C7S C8S H8S1 109.5 . .
C7S C8S H8S2 109.5 . .
H8S1 C8S H8S2 109.5 . .
C7S C8S H8S3 109.5 . .
H8S1 C8S H8S3 109.5 . .
H8S2 C8S H8S3 109.5 . .
N5S C9S C10S 178(2) . .
C9S C10S H10I 109.5 . .
C9S C10S H10J 109.5 . .
H10I C10S H10J 109.5 . .
C9S C10S H10K 109.5 . .
H10I C10S H10K 109.5 . .
H10J C10S H10K 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2C 1.966(6) .
Fe1 N4F 1.981(6) 2_655
Fe1 N1C 1.984(6) .
Fe1 N3D 1.986(6) .
Fe1 N4D 1.992(6) .
Fe1 N3F 2.014(6) 2_655
Fe2 N2D 1.958(7) .
Fe2 N2H 1.979(6) .
Fe2 N3E 1.980(7) .
Fe2 N4E 1.984(7) .
Fe2 N1H 1.983(6) .
Fe2 N1D 1.989(7) .
Fe3 N2E 1.964(6) .
Fe3 N3B 1.975(7) .
Fe3 N2F 1.975(6) .
Fe3 N1F 1.987(7) .
Fe3 N4B 1.988(7) .
Fe3 N1E 2.005(8) .
Fe4 N2B 1.958(6) .
Fe4 N1B 1.967(6) .
Fe4 N3C 1.967(6) .
Fe4 N2G 1.991(6) .
Fe4 N1G 1.995(6) .
Fe4 N4C 2.003(8) .
F1B C4B 1.359(9) .
F2B C26B 1.369(8) .
N1B C7B 1.274(9) .
N1B C1B 1.421(7) .
N2B C12B 1.320(7) .
N2B C8B 1.352(6) .
N3B C17B 1.335(8) .
N3B C21B 1.351(7) .
N4B C22B 1.265(10) .
N4B C23B 1.425(7) .
N5B N6B 1.335(9) .
N5B C13B 1.337(10) .
N6B C16B 1.318(10) .
C1B C6B 1.387(8) .
C1B C2B 1.390(8) .
C2B C3B 1.384(8) .
C2B H2B 0.9500 .
C3B C4B 1.360(11) .
C3B H3B 0.9500 .
C4B C5B 1.365(10) .
C5B C6B 1.384(8) .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
C7B C8B 1.467(7) .
C7B H7B 0.9500 .
C8B C9B 1.376(8) .
C9B C10B 1.380(8) .
C9B H9B 0.9500 .
C10B C11B 1.386(7) .
C10B H10B 0.9500 .
C11B C12B 1.388(8) .
C11B C13B 1.489(6) .
C12B H12B 0.9500 .
C13B C14B 1.399(9) .
C14B C15B 1.401(7) .
C14B C29B 1.510(6) .
C15B C16B 1.397(9) .
C15B C34B 1.511(6) .
C16B C18B 1.489(6) .
C17B C18B 1.386(8) .
C17B H17B 0.9500 .
C18B C19B 1.392(8) .
C19B C20B 1.391(8) .
C19B H19B 0.9500 .
C20B C21B 1.376(8) .
C20B H20B 0.9500 .
C21B C22B 1.465(7) .
C22B H22B 0.9500 .
C23B C28B 1.386(8) .
C23B C24B 1.395(8) .
C24B C25B 1.385(8) .
C24B H24B 0.9500 .
C25B C26B 1.357(10) .
C25B H25B 0.9500 .
C26B C27B 1.368(10) .
C27B C28B 1.378(8) .
C27B H27B 0.9500 .
C28B H28B 0.9500 .
C29B C30B 1.545(11) .
C29B H29A 0.9900 .
C29B H29B 0.9900 .
C30B C31B 1.578(19) .
C30B H3AM 0.9900 .
C30B H3UB 0.9900 .
C31B C32B 1.52(2) .
C31B H3AA 0.9900 .
C31B H3SB 0.9900 .
C32B C33B 1.553(17) .
C32B H3LA 0.9900 .
C32B H3ZB 0.9900 .
C33B C34B 1.540(11) .
C33B H33A 0.9900 .
C33B H33B 0.9900 .
C34B H34A 0.9900 .
C34B H34B 0.9900 .
F1C C4C 1.362(8) .
N1C C7C 1.292(9) .
N1C C1C 1.419(7) .
N2C C12C 1.328(7) .
N2C C8C 1.350(6) .
N3C C17C 1.333(7) .
N3C C21C 1.354(7) .
N4C C22C 1.278(10) .
N4C C23C 1.406(8) .
N4C C23J 1.57(2) .
N5C N6C 1.330(8) .
N5C C13C 1.360(8) .
N6C C16C 1.326(8) .
C1C C6C 1.376(8) .
C1C C2C 1.386(8) .
C2C C3C 1.383(8) .
C2C H2C 0.9500 .
C3C C4C 1.377(10) .
C3C H3C 0.9500 .
C4C C5C 1.367(10) .
C5C C6C 1.378(8) .
C5C H5C 0.9500 .
C6C H6C 0.9500 .
C7C C8C 1.463(7) .
C7C H7C 0.9500 .
C8C C9C 1.388(8) .
C9C C10C 1.386(7) .
C9C H9C 0.9500 .
C10C C11C 1.390(7) .
C10C H10C 0.9500 .
C11C C12C 1.396(7) .
C11C C13C 1.476(6) .
C12C H12C 0.9500 .
C13C C14C 1.398(7) .
C14C C15C 1.398(7) .
C14C C29C 1.512(5) .
C15C C16C 1.408(8) .
C15C C34C 1.508(5) .
C16C C18C 1.482(6) .
C17C C18C 1.385(8) .
C17C H17C 0.9500 .
C18C C19C 1.394(7) .
C19C C20C 1.388(8) .
C19C H19C 0.9500 .
C20C C21C 1.387(8) .
C20C H20C 0.9500 .
C21C C22C 1.458(7) .
C22C H22C 0.9500 .
F2C C26C 1.371(10) .
C23C C28C 1.374(9) .
C23C C24C 1.394(9) .
C24C C25C 1.387(9) .
C24C H24C 0.9500 .
C25C C26C 1.363(12) .
C25C H25C 0.9500 .
C26C C27C 1.369(11) .
C27C C28C 1.391(9) .
C27C H27C 0.9500 .
C28C H28C 0.9500 .
F2J C26J 1.388(18) .
C23J C28J 1.374(19) .
C23J C24J 1.403(19) .
C24J C25J 1.387(18) .
C24J H24J 0.9500 .
C25J C26J 1.358(19) .
C25J H25J 0.9500 .
C26J C27J 1.370(19) .
C27J C28J 1.412(19) .
C27J H27J 0.9500 .
C28J H28J 0.9500 .
C29C C30C 1.543(10) .
C29C H29C 0.9900 .
C29C H29D 0.9900 .
C30C C31C 1.512(14) .
C30C H30C 0.9900 .
C30C H30D 0.9900 .
C31C C32C 1.521(14) .
C31C H31C 0.9900 .
C31C H31D 0.9900 .
C32C C33C 1.503(13) .
C32C H32C 0.9900 .
C32C H32D 0.9900 .
C33C C34C 1.529(9) .
C33C H33C 0.9900 .
C33C H33D 0.9900 .
C34C H34C 0.9900 .
C34C H34D 0.9900 .
F1D C4D 1.373(10) .
F2D C26D 1.360(9) .
N1D C7D 1.289(9) .
N1D C1D 1.429(7) .
N2D C12D 1.333(8) .
N2D C8D 1.355(6) .
N3D C17D 1.332(7) .
N3D C21D 1.354(6) .
N4D C22D 1.278(9) .
N4D C23D 1.425(7) .
N5D N6D 1.336(8) .
N5D C13D 1.340(8) .
N6D C16D 1.324(8) .
C1D C2D 1.382(9) .
C1D C6D 1.391(9) .
C2D C3D 1.380(8) .
C2D H2D 0.9500 .
C3D C4D 1.359(12) .
C3D H3D 0.9500 .
C4D C5D 1.356(12) .
C5D C6D 1.388(8) .
C5D H5D 0.9500 .
C6D H6D 0.9500 .
C7D C8D 1.463(7) .
C7D H7D 0.9500 .
C8D C9D 1.387(8) .
C9D C10D 1.391(8) .
C9D H9D 0.9500 .
C10D C11D 1.387(7) .
C10D H10D 0.9500 .
C11D C12D 1.396(8) .
C11D C13D 1.485(6) .
C12D H12D 0.9500 .
C13D C14D 1.407(8) .
C14D C15D 1.387(7) .
C14D C29D 1.514(6) .
C15D C16D 1.405(8) .
C15D C34D 1.508(6) .
C16D C18D 1.483(6) .
C17D C18D 1.392(7) .
C17D H17D 0.9500 .
C18D C19D 1.393(7) .
C19D C20D 1.384(8) .
C19D H19D 0.9500 .
C20D C21D 1.382(8) .
C20D H20D 0.9500 .
C21D C22D 1.462(7) .
C22D H22D 0.9500 .
C23D C28D 1.379(8) .
C23D C24D 1.387(8) .
C24D C25D 1.394(8) .
C24D H24D 0.9500 .
C25D C26D 1.359(10) .
C25D H25D 0.9500 .
C26D C27D 1.367(10) .
C27D C28D 1.377(8) .
C27D H27D 0.9500 .
C28D H28D 0.9500 .
C29D C30D 1.538(11) .
C29D H29E 0.9900 .
C29D H29F 0.9900 .
C30D C31D 1.544(16) .
C30D H30E 0.9900 .
C30D H30F 0.9900 .
C31D C32D 1.496(16) .
C31D H31E 0.9900 .
C31D H31F 0.9900 .
C32D C33D 1.548(16) .
C32D H32E 0.9900 .
C32D H32F 0.9900 .
C33D C34D 1.538(10) .
C33D H33E 0.9900 .
C33D H33F 0.9900 .
C34D H34E 0.9900 .
C34D H34F 0.9900 .
F2E C26E 1.362(9) .
N1E C7E 1.279(10) .
N1E C1E 1.415(8) .
N1E C1J 1.55(3) .
N2E C12E 1.329(7) .
N2E C8E 1.353(6) .
N3E C17E 1.328(7) .
N3E C21E 1.353(6) .
N4E C22E 1.281(10) .
N4E C23E 1.411(7) .
N5E N6E 1.340(8) .
N5E C13E 1.344(8) .
N6E C16E 1.331(8) .
F1E C4E 1.381(11) .
C1E C6E 1.380(9) .
C1E C2E 1.380(9) .
C2E C3E 1.393(9) .
C2E H2E 0.9500 .
C3E C4E 1.348(13) .
C3E H3E 0.9500 .
C4E C5E 1.356(13) .
C5E C6E 1.391(9) .
C5E H5E 0.9500 .
C6E H6E 0.9500 .
F1J C4J 1.388(19) .
C1J C2J 1.359(19) .
C1J C6J 1.387(19) .
C2J C3J 1.399(19) .
C2J H2J 0.9500 .
C3J C4J 1.32(2) .
C3J H3J 0.9500 .
C4J C5J 1.37(2) .
C5J C6J 1.405(19) .
C5J H5J 0.9500 .
C6J H6J 0.9500 .
C7E C8E 1.461(7) .
C7E H7E 0.9500 .
C8E C9E 1.377(8) .
C9E C10E 1.389(8) .
C9E H9E 0.9500 .
C10E C11E 1.390(7) .
C10E H10E 0.9500 .
C11E C12E 1.387(7) .
C11E C13E 1.480(6) .
C12E H12E 0.9500 .
C13E C14E 1.403(8) .
C14E C15E 1.398(7) .
C14E C29E 1.508(6) .
C15E C16E 1.404(8) .
C15E C34E 1.509(6) .
C16E C18E 1.480(6) .
C17E C18E 1.387(7) .
C17E H17E 0.9500 .
C18E C19E 1.391(7) .
C19E C20E 1.376(8) .
C19E H19E 0.9500 .
C20E C21E 1.388(8) .
C20E H20E 0.9500 .
C21E C22E 1.461(7) .
C22E H22E 0.9500 .
C23E C28E 1.373(9) .
C23E C24E 1.387(8) .
C24E C25E 1.389(8) .
C24E H24E 0.9500 .
C25E C26E 1.369(11) .
C25E H25E 0.9500 .
C26E C27E 1.362(11) .
C27E C28E 1.384(8) .
C27E H27E 0.9500 .
C28E H28E 0.9500 .
C29E C30E 1.544(10) .
C29E H29G 0.9900 .
C29E H29H 0.9900 .
C30E C31E 1.533(17) .
C30E H30G 0.9900 .
C30E H30H 0.9900 .
C31E C32E 1.538(17) .
C31E H31G 0.9900 .
C31E H31H 0.9900 .
C32E C33E 1.487(17) .
C32E H32G 0.9900 .
C32E H32H 0.9900 .
C33E C34E 1.539(10) .
C33E H33G 0.9900 .
C33E H33H 0.9900 .
C34E H34G 0.9900 .
C34E H34H 0.9900 .
F1F C4F 1.361(9) .
F2F C26F 1.359(8) .
N1F C7F 1.286(9) .
N1F C1F 1.422(7) .
N2F C12F 1.325(7) .
N2F C8F 1.352(6) .
N3F C17F 1.336(7) .
N3F C21F 1.344(6) .
N3F Fe1 2.014(6) 2_655
N4F C22F 1.294(9) .
N4F C23F 1.438(6) .
N4F Fe1 1.981(6) 2_655
C1F C6F 1.384(8) .
C1F C2F 1.389(8) .
C2F C3F 1.391(8) .
C2F H2F 0.9500 .
C3F C4F 1.363(10) .
C3F H3F 0.9500 .
C4F C5F 1.369(10) .
C5F C6F 1.382(8) .
C5F H5F 0.9500 .
C6F H6F 0.9500 .
C7F C8F 1.464(7) .
C7F H7F 0.9500 .
C8F C9F 1.385(7) .
C9F C10F 1.395(7) .
C9F H9F 0.9500 .
C10F C11F 1.361(7) .
C10F H10F 0.9500 .
C11F C12F 1.417(7) .
C11F C13F 1.480(5) .
C11F C13I 1.485(5) .
C12F H12F 0.9500 .
N5F N6F 1.206(10) .
N5F C13F 1.332(11) .
N6F C16F 1.338(11) .
C13F C14F 1.406(9) .
C14F C15F 1.467(8) .
C14F C29F 1.517(6) .
C15F C16F 1.398(9) .
C15F C34F 1.520(6) .
C16F C18F 1.490(5) .
C29F C30F 1.542(12) .
C29F H29X 0.9900 .
C29F H29Y 0.9900 .
C30F C31F 1.51(2) .
C30F H3IA 0.9900 .
C30F H3OB 0.9900 .
C31F C32F 1.49(2) .
C31F H3DA 0.9900 .
C31F H3RJ 0.9900 .
C32F C33F 1.52(2) .
C32F H3XA 0.9900 .
C32F H3CB 0.9900 .
C33F C34F 1.548(12) .
C33F H3AQ 0.9900 .
C33F H3AW 0.9900 .
C34F H3GZ 0.9900 .
C34F H3JJ 0.9900 .
N5I N6I 1.211(9) .
N5I C13I 1.443(13) .
N6I C16I 1.339(8) .
C13I C14I 1.367(9) .
C14I C15I 1.459(7) .
C14I C29I 1.516(6) .
C15I C16I 1.398(5) .
C15I C34I 1.513(6) .
C16I C18F 1.489(3) .
C29I C30I 1.538(12) .
C29I H29Z 0.9900 .
C29I H29W 0.9900 .
C30I C31I 1.53(2) .
C30I H30Z 0.9900 .
C30I H30W 0.9900 .
C31I C32I 1.48(2) .
C31I H3FA 0.9900 .
C31I H31B 0.9900 .
C32I C33I 1.71(2) .
C32I H3VA 0.9900 .
C32I H3BB 0.9900 .
C33I C34I 1.540(12) .
C33I H3AE 0.9900 .
C33I H3AR 0.9900 .
C34I H3KK 0.9900 .
C34I H3LL 0.9900 .
C17F C18F 1.400(7) .
C17F H17F 0.9500 .
C18F C19F 1.378(7) .
C19F C20F 1.390(7) .
C19F H19F 0.9500 .
C20F C21F 1.376(7) .
C20F H20F 0.9500 .
C21F C22F 1.463(7) .
C22F H22F 0.9500 .
C23F C24F 1.386(8) .
C23F C28F 1.386(8) .
C24F C25F 1.391(8) .
C24F H24F 0.9500 .
C25F C26F 1.371(10) .
C25F H25F 0.9500 .
C26F C27F 1.363(10) .
C27F C28F 1.385(8) .
C27F H27F 0.9500 .
C28F H28F 0.9500 .
F1G C4G 1.361(8) .
N1G C7G 1.294(8) .
N1G C1G 1.427(7) .
N2G C12G 1.304(7) .
N2G C8G 1.350(6) .
C1G C6G 1.383(8) .
C1G C2G 1.384(8) .
C2G C3G 1.387(8) .
C2G H2G 0.9500 .
C3G C4G 1.369(10) .
C3G H3G 0.9500 .
C4G C5G 1.365(10) .
C5G C6G 1.387(8) .
C5G H5G 0.9500 .
C6G H6G 0.9500 .
C7G C8G 1.460(7) .
C7G H7G 0.9500 .
C8G C9G 1.385(7) .
C9G C10G 1.408(7) .
C9G H9G 0.9500 .
C10G C11G 1.310(6) .
C10G H10G 0.9500 .
C11G C12G 1.428(5) .
C11G C13G 1.489(5) .
C11G C16G 1.492(4) 2_655
C12G H12G 0.9500 .
N5G N6G 1.293(5) .
N5G C13G 1.338(5) .
N6G C16G 1.338(5) .
C13G C14G 1.387(5) .
C14G C15G 1.439(5) .
C14G C29G 1.522(6) .
C15G C16G 1.392(4) .
C15G C34G 1.522(6) .
C29G C30G 1.545(12) .
C29G H29R 0.9900 .
C29G H29T 0.9900 .
C30G C31G 1.53(2) .
C30G H30R 0.9900 .
C30G H30T 0.9900 .
C31G C32G 1.49(2) .
C31G H3GA 0.9900 .
C31G H3HB 0.9900 .
C32G C33G 1.46(2) .
C32G H3NA 0.9900 .
C32G H3MB 0.9900 .
C33G C34G 1.560(12) .
C33G H3AT 0.9900 .
C33G H3AP 0.9900 .
C34G H3CC 0.9900 .
C34G H3VV 0.9900 .
F1H C4H 1.374(8) .
N1H C7H 1.292(8) .
N1H C1H 1.425(6) .
N2H C12H 1.313(7) .
N2H C8H 1.349(6) .
C1H C2H 1.381(8) .
C1H C6H 1.386(8) .
C2H C3H 1.383(8) .
C2H H2H 0.9500 .
C3H C4H 1.373(10) .
C3H H3H 0.9500 .
C4H C5H 1.352(10) .
C5H C6H 1.396(8) .
C5H H5H 0.9500 .
C6H H6H 0.9500 .
C7H C8H 1.463(7) .
C7H H7H 0.9500 .
C8H C9H 1.386(7) .
C9H C10H 1.393(7) .
C9H H9H 0.9500 .
C10H C11H 1.316(6) .
C10H H10H 0.9500 .
C11H C12H 1.464(7) .
C11H C13H 1.494(6) .
C11H C16H 1.497(6) 2_655
C12H H12H 0.9500 .
N5H N6H 1.222(8) .
N5H C13H 1.357(8) .
N6H C16H 1.364(8) .
C13H C14H 1.355(8) .
C14H C15H 1.509(8) .
C14H C29H 1.520(6) .
C15H C16H 1.358(8) .
C15H C34H 1.525(6) .
C29H C30H 1.537(12) .
C29H H29K 0.9900 .
C29H H29L 0.9900 .
C30H C31H 1.41(2) .
C30H H30K 0.9900 .
C30H H30L 0.9900 .
C31H C32H 1.64(2) .
C31H H3JA 0.9900 .
C31H H3KB 0.9900 .
C32H C33H 1.57(2) .
C32H H32A 0.9900 .
C32H H32B 0.9900 .
C33H C34H 1.543(12) .
C33H H399 0.9900 .
C33H H398 0.9900 .
C34H H3MM 0.9900 .
C34H H3GG 0.9900 .
P1 F1 1.520(9) .
P1 F5 1.577(7) .
P1 F6 1.584(6) .
P1 F3 1.595(6) .
P1 F4 1.600(6) .
P1 F2 1.623(8) .
P2 F11 1.580(8) .
P2 F9 1.590(7) .
P2 F8 1.590(6) .
P2 F12 1.592(6) .
P2 F10 1.596(7) .
P2 F7 1.599(7) .
P3 F17' 1.39(2) .
P3 F16' 1.45(2) .
P3 F18 1.532(8) .
P3 F13' 1.56(2) .
P3 F14 1.581(8) .
P3 F17 1.586(7) .
P3 F15 1.593(7) .
P3 F13 1.633(7) .
P3 F16 1.647(7) .
P3 F14' 1.71(2) .
P3 F18' 1.77(2) .
P3 F15' 1.81(2) .
P4 F20 1.566(9) .
P4 F20 1.566(9) 2_655
P4 F19 1.574(9) .
P4 F19 1.574(9) 2_655
P4 F21 1.591(8) .
P4 F21 1.591(8) 2_655
P5 F25 1.544(11) .
P5 F26 1.550(9) .
P5 F27 1.582(9) .
P5 F29 1.583(8) .
P5 F30 1.617(10) .
P5 F28 1.621(11) .
P6 F31 1.554(8) .
P6 F32 1.563(8) .
P6 F34 1.586(7) .
P6 F35 1.587(9) .
P6 F36 1.602(7) .
P6 F33 1.611(8) .
P7 F41 1.522(15) .
P7 F39 1.568(15) .
P7 F42 1.582(16) .
P7 F40 1.601(16) .
P7 F37 1.602(14) .
P7 F38 1.636(16) .
P7' F39' 1.49(2) .
P7' F38' 1.55(3) .
P7' F40' 1.55(3) .
P7' F42' 1.622(18) .
P7' F41' 1.64(3) .
P7' F37' 1.72(3) .
P8 F48 1.528(9) .
P8 F47 1.548(9) .
P8 F44 1.548(9) .
P8 F43 1.606(9) .
P8 F45 1.620(9) .
P8 F46 1.622(9) .
P9 F54' 1.55(3) .
P9 F50 1.559(14) .
P9 F51' 1.57(3) .
P9 F53 1.571(14) .
P9 F52 1.572(15) .
P9 F49 1.576(14) .
P9 F49' 1.59(3) .
P9 F50' 1.59(3) .
P9 F52' 1.59(3) .
P9 F54 1.595(15) .
P9 F51 1.653(15) .
P9 F53' 1.69(3) .
P10 F56' 1.47(2) .
P10 F58 1.495(16) .
P10 F57' 1.49(2) .
P10 F55 1.511(19) .
P10 F58' 1.55(2) .
P10 F60 1.599(17) .
P10 F60' 1.62(2) .
P10 F59 1.623(18) .
P10 F57 1.628(18) .
P10 F59' 1.64(2) .
P10 F56 1.772(18) .
P10 F55' 1.80(2) .
N1Y C2Y 1.497(9) .
N1Y C6Y 1.510(9) .
N1Y C10Y 1.515(9) .
N1Y C14Y 1.549(9) .
C2Y C3Y 1.459(13) .
C2Y H2YA 0.9900 .
C2Y H2YB 0.9900 .
C3Y C4Y 1.510(16) .
C3Y H3YA 0.9900 .
C3Y H3YB 0.9900 .
C4Y C5Y 1.524(18) .
C4Y H4YA 0.9900 .
C4Y H4YB 0.9900 .
C5Y H5YA 0.9800 .
C5Y H5YB 0.9800 .
C5Y H5YC 0.9800 .
C6Y C7Y 1.426(14) .
C6Y H6YA 0.9900 .
C6Y H6YB 0.9900 .
C7Y C8Y 1.368(15) .
C7Y H7Y1 0.9900 .
C7Y H7Y2 0.9900 .
C8Y C9Y 1.456(9) .
C8Y H8Y1 0.9900 .
C8Y H8Y2 0.9900 .
C9Y H9Y1 0.9800 .
C9Y H9Y2 0.9800 .
C9Y H9Y3 0.9800 .
C10Y C11Y 1.449(14) .
C10Y H10Y 0.9900 .
C10Y H10X 0.9900 .
C11Y C12Y 1.539(15) .
C11Y H199 0.9900 .
C11Y H198 0.9900 .
C12Y C13Y 1.496(17) .
C12Y H1QA 0.9900 .
C12Y H1WB 0.9900 .
C13Y H177 0.9800 .
C13Y H178 0.9800 .
C13Y H179 0.9800 .
C14Y C15Y 1.440(14) .
C14Y H14A 0.9900 .
C14Y H14B 0.9900 .
C15Y C16Y 1.473(19) .
C15Y H15A 0.9900 .
C15Y H15B 0.9900 .
C16Y C17Y 1.41(2) .
C16Y H164 0.9900 .
C16Y H165 0.9900 .
C17Y H17A 0.9800 .
C17Y H17G 0.9800 .
C17Y H17H 0.9800 .
N1X C14X 1.522(11) .
N1X C2X 1.524(11) .
N1X C6X 1.525(11) .
N1X C10X 1.529(11) .
C2X C3X 1.509(19) .
C2X H2XA 0.9900 .
C2X H2XB 0.9900 .
C3X C4X 1.53(3) .
C3X H3XX 0.9900 .
C3X H3XB 0.9900 .
C4X C5X 1.44(3) .
C4X H4XA 0.9900 .
C4X H4XB 0.9900 .
C5X H5XA 0.9800 .
C5X H5XB 0.9800 .
C5X H5XC 0.9800 .
C6X C7X 1.48(2) .
C6X H6XA 0.9900 .
C6X H6XB 0.9900 .
C7X C8X 1.49(3) .
C7X H7XA 0.9900 .
C7X H7XB 0.9900 .
C8X C9X 1.54(3) .
C8X H8XA 0.9900 .
C8X H8XB 0.9900 .
C9X H9XA 0.9800 .
C9X H9XB 0.9800 .
C9X H9XC 0.9800 .
C10X C11X 1.51(2) .
C10X H10Q 0.9900 .
C10X H10W 0.9900 .
C11X C12X 1.52(3) .
C11X H11A 0.9900 .
C11X H11B 0.9900 .
C12X C13X 1.51(3) .
C12X H1EA 0.9900 .
C12X H1RB 0.9900 .
C13X H13A 0.9800 .
C13X H13B 0.9800 .
C13X H13C 0.9800 .
C14X C15X 1.47(2) .
C14X H1AK 0.9900 .
C14X H1AJ 0.9900 .
C15X C16X 1.54(3) .
C15X H1QQ 0.9900 .
C15X H1RR 0.9900 .
C16X C17X 1.51(3) .
C16X H16A 0.9900 .
C16X H16B 0.9900 .
C17X H17X 0.9800 .
C17X H17Y 0.9800 .
C17X H17Z 0.9800 .
C85Z C86Z 1.3900 .
C85Z C90Z 1.3900 .
C85Z H85Z 0.9500 .
C86Z C87Z 1.3900 .
C86Z H86Z 0.9500 .
C87Z C88Z 1.3900 .
C87Z H87Z 0.9500 .
C88Z C89Z 1.3900 .
C88Z H88Z 0.9500 .
C89Z C90Z 1.3900 .
C89Z H89Z 0.9500 .
C90Z H90Z 0.9500 .
C1Z C2Z 1.3900 .
C1Z C6Z 1.3900 .
C1Z H1Z 0.9500 .
C2Z C3Z 1.3900 .
C2Z H2Z 0.9500 .
C3Z C4Z 1.3900 .
C3Z H3Z 0.9500 .
C4Z C5Z 1.3900 .
C4Z H4Z 0.9500 .
C5Z C6Z 1.3900 .
C5Z H5Z 0.9500 .
C6Z H6Z 0.9500 .
C7Z C8Z 1.3900 .
C7Z C12Z 1.3900 .
C7Z H7Z 0.9500 .
C8Z C9Z 1.3900 .
C8Z H8Z 0.9500 .
C9Z C10Z 1.3900 .
C9Z H9Z 0.9500 .
C10Z C11Z 1.3900 .
C10Z H10Z 0.9500 .
C11Z C12Z 1.3900 .
C11Z H11Z 0.9500 .
C12Z H12Z 0.9500 .
C13Z C14Z 1.3900 .
C13Z C18Z 1.3900 .
C13Z H13Z 0.9500 .
C14Z C15Z 1.3900 .
C14Z H14Z 0.9500 .
C15Z C16Z 1.3900 .
C15Z H15Z 0.9500 .
C16Z C17Z 1.3900 .
C16Z H16Z 0.9500 .
C17Z C18Z 1.3900 .
C17Z H1ZZ 0.9500 .
C18Z H18Z 0.9500 .
C19Z C20Z 1.3900 .
C19Z C24Z 1.3900 .
C19Z H19Z 0.9500 .
C20Z C21Z 1.3900 .
C20Z H20Z 0.9500 .
C21Z C22Z 1.3900 .
C21Z H21Z 0.9500 .
C22Z C23Z 1.3900 .
C22Z H22Z 0.9500 .
C23Z C24Z 1.3900 .
C23Z H23Z 0.9500 .
C24Z H24Z 0.9500 .
C25Z C26Z 1.3900 .
C25Z C30Z 1.3900 .
C25Z H25Z 0.9500 .
C26Z C27Z 1.3900 .
C26Z H26Z 0.9500 .
C27Z C28Z 1.3900 .
C27Z H27Z 0.9500 .
C28Z C29Z 1.3900 .
C28Z H28Z 0.9500 .
C29Z C30Z 1.3900 .
C29Z H299 0.9500 .
C30Z H301 0.9500 .
C25U C26U 1.3900 .
C25U C30U 1.3900 .
C25U H25U 0.9500 .
C26U C27U 1.3900 .
C26U H26U 0.9500 .
C27U C28U 1.3900 .
C27U H27U 0.9500 .
C28U C29U 1.3900 .
C28U H28U 0.9500 .
C29U C30U 1.3900 .
C29U H29U 0.9500 .
C30U H30U 0.9500 .
C31Z C32Z 1.3900 .
C31Z C36Z 1.3900 .
C31Z H31Z 0.9500 .
C32Z C33Z 1.3900 .
C32Z H32Z 0.9500 .
C33Z C34Z 1.3900 .
C33Z H33Z 0.9500 .
C34Z C35Z 1.3900 .
C34Z H34Z 0.9500 .
C35Z C36Z 1.3900 .
C35Z H35Z 0.9500 .
C36Z H36Z 0.9500 .
C73Z C74Z 1.3900 .
C73Z C78Z 1.3900 .
C73Z H73Z 0.9500 .
C74Z C75Z 1.3900 .
C74Z H74Z 0.9500 .
C75Z C76Z 1.3900 .
C75Z H75Z 0.9500 .
C76Z C77Z 1.3900 .
C76Z H76Z 0.9500 .
C77Z C78Z 1.3900 .
C77Z H77Z 0.9500 .
C78Z H78Z 0.9500 .
C31V C36V 1.3900 .
C31V C32V 1.3900 .
C31V H31V 0.9500 .
C32V C33V 1.3900 .
C32V H32V 0.9500 .
C33V C34V 1.3900 .
C33V H33V 0.9500 .
C34V C35V 1.3900 .
C34V H34V 0.9500 .
C35V C36V 1.3900 .
C35V H35V 0.9500 .
C36V H36V 0.9500 .
C37Z C38Z 1.3900 .
C37Z C42Z 1.3900 .
C37Z H37Z 0.9500 .
C38Z C39Z 1.3900 .
C38Z H38Z 0.9500 .
C39Z C40Z 1.3900 .
C39Z H39Z 0.9500 .
C40Z C41Z 1.3900 .
C40Z H40Z 0.9500 .
C41Z C42Z 1.3900 .
C41Z H41Z 0.9500 .
C42Z H42Z 0.9500 .
C37V C38V 1.3900 .
C37V C42V 1.3900 .
C37V H37V 0.9500 .
C38V C39V 1.3900 .
C38V H38V 0.9500 .
C39V C40V 1.3900 .
C39V H39V 0.9500 .
C40V C41V 1.3900 .
C40V H40V 0.9500 .
C41V C42V 1.3900 .
C41V H41V 0.9500 .
C42V H42V 0.9500 .
C43Z C44Z 1.3900 .
C43Z C48Z 1.3900 .
C43Z H43Z 0.9500 .
C44Z C45Z 1.3900 .
C44Z H44Z 0.9500 .
C45Z C46Z 1.3900 .
C45Z H45Z 0.9500 .
C46Z C47Z 1.3900 .
C46Z H46Z 0.9500 .
C47Z C48Z 1.3900 .
C47Z H47Z 0.9500 .
C48Z H48Z 0.9500 .
C49Z C50Z 1.3900 .
C49Z C54Z 1.3900 .
C49Z H49Z 0.9500 .
C50Z C51Z 1.3900 .
C50Z H50Z 0.9500 .
C51Z C52Z 1.3900 .
C51Z H51Z 0.9500 .
C52Z C53Z 1.3900 .
C52Z H52Z 0.9500 .
C53Z C54Z 1.3900 .
C53Z H53Z 0.9500 .
C54Z H54Z 0.9500 .
N6S C11S 1.183(17) .
C11S C12S 1.442(17) .
C12S H12I 0.9599 .
C12S H12J 0.9600 .
C12S H12K 0.9600 .
C55Z C56Z 1.3900 .
C55Z C60Z 1.3900 .
C55Z H55Z 0.9500 .
C56Z C57Z 1.3900 .
C56Z H56Z 0.9500 .
C57Z C58Z 1.3900 .
C57Z H57Z 0.9500 .
C58Z C59Z 1.3900 .
C58Z H58Z 0.9500 .
C59Z C60Z 1.3900 .
C59Z H59Z 0.9500 .
C60Z H60Z 0.9500 .
C61Z C62Z 1.3900 .
C61Z C66Z 1.3900 .
C61Z H61Z 0.9500 .
C62Z C63Z 1.3900 .
C62Z H62Z 0.9500 .
C63Z C64Z 1.3900 .
C63Z H63Z 0.9500 .
C64Z C65Z 1.3900 .
C64Z H64Z 0.9500 .
C65Z C66Z 1.3900 .
C65Z H65Z 0.9500 .
C66Z H66Z 0.9500 .
C61U C62U 1.3900 .
C61U C66U 1.3900 .
C61U H61U 0.9500 .
C62U C63U 1.3900 .
C62U H62U 0.9500 .
C63U C64U 1.3900 .
C63U H63U 0.9500 .
C64U C65U 1.3900 .
C64U H64U 0.9500 .
C65U C66U 1.3900 .
C65U H65U 0.9500 .
C66U H66U 0.9500 .
C68Z C67Z 1.3900 .
C68Z C72Z 1.3900 .
C68Z H68Z 0.9500 .
C67Z C69Z 1.3900 .
C67Z H67Z 0.9500 .
C69Z C70Z 1.3900 .
C69Z H69Z 0.9500 .
C70Z C71Z 1.3900 .
C70Z H70Z 0.9500 .
C71Z C72Z 1.3900 .
C71Z H71Z 0.9500 .
C72Z H72Z 0.9500 .
C79Z C80Z 1.3900 .
C79Z C84Z 1.3900 .
C79Z H79Z 0.9500 .
C80Z C81Z 1.3900 .
C80Z H80Z 0.9500 .
C81Z C82Z 1.3900 .
C81Z H81Z 0.9500 .
C82Z C83Z 1.3900 .
C82Z H82Z 0.9500 .
C83Z C84Z 1.3900 .
C83Z H83Z 0.9500 .
C84Z H84Z 0.9500 .
C79V C80V 1.3900 .
C79V C84V 1.3900 .
C79V H79V 0.9500 .
C80V C81V 1.3900 .
C80V H80V 0.9500 .
C81V C82V 1.3900 .
C81V H81V 0.9500 .
C82V C83V 1.3900 .
C82V H82V 0.9500 .
C83V C84V 1.3900 .
C83V H83V 0.9500 .
C84V H84V 0.9500 .
C91Z C92Z 1.3900 .
C91Z C96Z 1.3900 .
C91Z H91Z 0.9500 .
C92Z C93Z 1.3900 .
C92Z H92Z 0.9500 .
C93Z C94Z 1.3900 .
C93Z H93Z 0.9500 .
C94Z C95Z 1.3900 .
C94Z H94Z 0.9500 .
C95Z C96Z 1.3900 .
C95Z H95Z 0.9500 .
C96Z H96Z 0.9500 .
C1U C2U 1.3900 .
C1U C6U 1.3900 .
C1U H1U 0.9500 .
C2U C3U 1.3900 .
C2U H2U 0.9500 .
C3U C4U 1.3900 .
C3U H3U 0.9500 .
C4U C5U 1.3900 .
C4U H4U 0.9500 .
C5U C6U 1.3900 .
C5U H5U 0.9500 .
C6U H6U 0.9500 .
C75U C74U 1.3900 .
C75U C79U 1.3900 .
C75U H75U 0.9500 .
C74U C78U 1.3900 .
C74U H74U 0.9500 .
C78U C77U 1.3900 .
C78U H78U 0.9500 .
C77U C76U 1.3900 .
C77U H77U 0.9500 .
C76U C79U 1.3900 .
C76U H76U 0.9500 .
C79U H79U 0.9500 .
C7U C8U 1.3900 .
C7U C12U 1.3900 .
C7U H7U 0.9500 .
C8U C9U 1.3900 .
C8U H8U 0.9500 .
C9U C10U 1.3900 .
C9U H9U 0.9500 .
C10U C11U 1.3900 .
C10U H10U 0.9500 .
C11U C12U 1.3900 .
C11U H11U 0.9500 .
C12U H12U 0.9500 .
N1S C1S 1.145(16) .
C1S C2S 1.445(16) .
C2S H268 0.9800 .
C2S H267 0.9800 .
C2S H266 0.9800 .
N1S' C1S' 1.17(5) .
C1S' C2S' 1.50(6) .
C2S' H2SA 0.9800 .
C2S' H2SB 0.9800 .
C2S' H2SC 0.9800 .
N2S C3S 1.148(11) .
C3S C4S 1.438(12) .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
N3S C5S 1.141(13) .
C5S C6S 1.435(14) .
C6S H6S1 0.9800 .
C6S H6S2 0.9800 .
C6S H6S3 0.9800 .
N4S C7S 1.159(13) .
C7S C8S 1.449(14) .
C8S H8S1 0.9800 .
C8S H8S2 0.9800 .
C8S H8S3 0.9800 .
N5S C9S 1.155(14) .
C9S C10S 1.446(14) .
C10S H10I 0.9800 .
C10S H10J 0.9800 .
C10S H10K 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C13B N5B N6B C16B -1.0(11) . .
C7B N1B C1B C6B -72.8(10) . .
Fe4 N1B C1B C6B 107.2(8) . .
C7B N1B C1B C2B 104.3(9) . .
Fe4 N1B C1B C2B -75.7(9) . .
C6B C1B C2B C3B 2.1(12) . .
N1B C1B C2B C3B -175.1(9) . .
C1B C2B C3B C4B 0.7(14) . .
C2B C3B C4B F1B 178.3(10) . .
C2B C3B C4B C5B -2.8(13) . .
F1B C4B C5B C6B -179.1(8) . .
C3B C4B C5B C6B 2.0(12) . .
C4B C5B C6B C1B 0.9(11) . .
C2B C1B C6B C5B -2.9(11) . .
N1B C1B C6B C5B 174.3(8) . .
C1B N1B C7B C8B 178.5(7) . .
Fe4 N1B C7B C8B -1.5(10) . .
C12B N2B C8B C9B 3.6(11) . .
Fe4 N2B C8B C9B -172.0(7) . .
C12B N2B C8B C7B -177.5(7) . .
Fe4 N2B C8B C7B 7.0(8) . .
N1B C7B C8B N2B -3.7(10) . .
N1B C7B C8B C9B 175.3(9) . .
N2B C8B C9B C10B -2.2(13) . .
C7B C8B C9B C10B 178.9(9) . .
C8B C9B C10B C11B -0.7(13) . .
C9B C10B C11B C12B 1.9(12) . .
C9B C10B C11B C13B 177.3(10) . .
C8B N2B C12B C11B -2.2(11) . .
Fe4 N2B C12B C11B 172.6(6) . .
C10B C11B C12B N2B -0.5(11) . .
C13B C11B C12B N2B -176.1(8) . .
N6B N5B C13B C14B 3.3(11) . .
N6B N5B C13B C11B -175.1(7) . .
C10B C11B C13B N5B -126.0(9) . .
C12B C11B C13B N5B 49.3(10) . .
C10B C11B C13B C14B 55.6(11) . .
C12B C11B C13B C14B -129.1(8) . .
N5B C13B C14B C15B -0.5(10) . .
C11B C13B C14B C15B 177.7(7) . .
N5B C13B C14B C29B -177.3(9) . .
C11B C13B C14B C29B 0.9(12) . .
C13B C14B C15B C16B -4.1(10) . .
C29B C14B C15B C16B 172.8(9) . .
C13B C14B C15B C34B 171.6(9) . .
C29B C14B C15B C34B -11.6(12) . .
N5B N6B C16B C15B -4.1(11) . .
N5B N6B C16B C18B 172.4(7) . .
C14B C15B C16B N6B 6.7(11) . .
C34B C15B C16B N6B -168.9(9) . .
C14B C15B C16B C18B -169.5(8) . .
C34B C15B C16B C18B 15.0(12) . .
C21B N3B C17B C18B 0.3(12) . .
Fe3 N3B C17B C18B -179.7(7) . .
N3B C17B C18B C19B 0.4(12) . .
N3B C17B C18B C16B 175.1(9) . .
N6B C16B C18B C17B -119.6(9) . .
C15B C16B C18B C17B 57.0(11) . .
N6B C16B C18B C19B 54.9(11) . .
C15B C16B C18B C19B -128.5(10) . .
C17B C18B C19B C20B -0.9(13) . .
C16B C18B C19B C20B -175.5(10) . .
C18B C19B C20B C21B 0.6(14) . .
C17B N3B C21B C20B -0.6(12) . .
Fe3 N3B C21B C20B 179.4(8) . .
C17B N3B C21B C22B 177.8(8) . .
Fe3 N3B C21B C22B -2.2(9) . .
C19B C20B C21B N3B 0.2(13) . .
C19B C20B C21B C22B -178.0(10) . .
C23B N4B C22B C21B -172.2(8) . .
Fe3 N4B C22B C21B -1.0(11) . .
N3B C21B C22B N4B 2.2(12) . .
C20B C21B C22B N4B -179.5(9) . .
C22B N4B C23B C28B -119.6(10) . .
Fe3 N4B C23B C28B 70.0(10) . .
C22B N4B C23B C24B 64.1(12) . .
Fe3 N4B C23B C24B -106.3(8) . .
C28B C23B C24B C25B -1.9(12) . .
N4B C23B C24B C25B 174.5(9) . .
C23B C24B C25B C26B -0.4(13) . .
C24B C25B C26B C27B 2.0(13) . .
C24B C25B C26B F2B -178.9(9) . .
C25B C26B C27B C28B -1.2(12) . .
F2B C26B C27B C28B 179.6(8) . .
C26B C27B C28B C23B -1.1(11) . .
C24B C23B C28B C27B 2.6(11) . .
N4B C23B C28B C27B -173.7(8) . .
C13B C14B C29B C30B -96.2(12) . .
C15B C14B C29B C30B 87.2(12) . .
C14B C29B C30B C31B -70.9(19) . .
C29B C30B C31B C32B 72(2) . .
C30B C31B C32B C33B -107.5(16) . .
C31B C32B C33B C34B 55(2) . .
C16B C15B C34B C33B 86.0(12) . .
C14B C15B C34B C33B -89.4(12) . .
C32B C33B C34B C15B 56.3(18) . .
C13C N5C N6C C16C -0.3(10) . .
C7C N1C C1C C6C 112.1(9) . .
Fe1 N1C C1C C6C -68.1(9) . .
C7C N1C C1C C2C -65.1(10) . .
Fe1 N1C C1C C2C 114.8(8) . .
C6C C1C C2C C3C 1.1(12) . .
N1C C1C C2C C3C 178.2(9) . .
C1C C2C C3C C4C -0.8(13) . .
C2C C3C C4C F1C -180.0(10) . .
C2C C3C C4C C5C -0.9(13) . .
F1C C4C C5C C6C -178.6(9) . .
C3C C4C C5C C6C 2.2(12) . .
C2C C1C C6C C5C 0.3(12) . .
N1C C1C C6C C5C -176.8(8) . .
C4C C5C C6C C1C -2.0(13) . .
C1C N1C C7C C8C 175.9(6) . .
Fe1 N1C C7C C8C -4.0(9) . .
C12C N2C C8C C9C 1.1(10) . .
Fe1 N2C C8C C9C -171.4(6) . .
C12C N2C C8C C7C -177.7(7) . .
Fe1 N2C C8C C7C 9.8(7) . .
N1C C7C C8C N2C -3.8(10) . .
N1C C7C C8C C9C 177.4(7) . .
N2C C8C C9C C10C 0.5(11) . .
C7C C8C C9C C10C 179.2(8) . .
C8C C9C C10C C11C -1.7(11) . .
C9C C10C C11C C12C 1.3(10) . .
C9C C10C C11C C13C 177.3(7) . .
C8C N2C C12C C11C -1.5(10) . .
Fe1 N2C C12C C11C 169.8(5) . .
C10C C11C C12C N2C 0.3(10) . .
C13C C11C C12C N2C -175.9(7) . .
N6C N5C C13C C14C 4.2(10) . .
N6C N5C C13C C11C -171.5(6) . .
C10C C11C C13C N5C -133.4(7) . .
C12C C11C C13C N5C 42.5(8) . .
C10C C11C C13C C14C 50.9(10) . .
C12C C11C C13C C14C -133.1(7) . .
N5C C13C C14C C15C -3.4(9) . .
C11C C13C C14C C15C 171.7(7) . .
N5C C13C C14C C29C 179.5(7) . .
C11C C13C C14C C29C -5.5(11) . .
C13C C14C C15C C16C -1.0(9) . .
C29C C14C C15C C16C 176.1(7) . .
C13C C14C C15C C34C 174.4(7) . .
C29C C14C C15C C34C -8.4(10) . .
N5C N6C C16C C15C -4.3(10) . .
N5C N6C C16C C18C 171.8(6) . .
C14C C15C C16C N6C 4.9(10) . .
C34C C15C C16C N6C -170.5(7) . .
C14C C15C C16C C18C -170.8(7) . .
C34C C15C C16C C18C 13.8(10) . .
C21C N3C C17C C18C -0.2(10) . .
Fe4 N3C C17C C18C 178.5(6) . .
N3C C17C C18C C19C -0.4(10) . .
N3C C17C C18C C16C 174.8(7) . .
N6C C16C C18C C17C -118.6(7) . .
C15C C16C C18C C17C 57.6(9) . .
N6C C16C C18C C19C 56.4(9) . .
C15C C16C C18C C19C -127.4(8) . .
C17C C18C C19C C20C 1.4(11) . .
C16C C18C C19C C20C -173.7(8) . .
C18C C19C C20C C21C -1.7(12) . .
C17C N3C C21C C20C -0.2(11) . .
Fe4 N3C C21C C20C -179.1(7) . .
C17C N3C C21C C22C 177.7(8) . .
Fe4 N3C C21C C22C -1.3(9) . .
C19C C20C C21C N3C 1.1(12) . .
C19C C20C C21C C22C -176.5(9) . .
C23C N4C C22C C21C -170.1(9) . .
C23J N4C C22C C21C 173.2(12) . .
Fe4 N4C C22C C21C 1.8(11) . .
N3C C21C C22C N4C -0.4(12) . .
C20C C21C C22C N4C 177.5(9) . .
C22C N4C C23C C28C -124.0(12) . .
Fe4 N4C C23C C28C 65.2(13) . .
C22C N4C C23C C24C 54.5(14) . .
Fe4 N4C C23C C24C -116.3(11) . .
C28C C23C C24C C25C 0.5(15) . .
N4C C23C C24C C25C -178.0(13) . .
C23C C24C C25C C26C 0.7(16) . .
C24C C25C C26C C27C -1.3(16) . .
C24C C25C C26C F2C 179.5(14) . .
C25C C26C C27C C28C 0.7(16) . .
F2C C26C C27C C28C 179.9(14) . .
C24C C23C C28C C27C -1.1(15) . .
N4C C23C C28C C27C 177.4(13) . .
C26C C27C C28C C23C 0.5(16) . .
C22C N4C C23J C28J 125(2) . .
Fe4 N4C C23J C28J -65(3) . .
C22C N4C C23J C24J -49(3) . .
Fe4 N4C C23J C24J 121(2) . .
C28J C23J C24J C25J 1(4) . .
N4C C23J C24J C25J 175(2) . .
C23J C24J C25J C26J 2(4) . .
C24J C25J C26J C27J -6(5) . .
C24J C25J C26J F2J -176(2) . .
C25J C26J C27J C28J 6(5) . .
F2J C26J C27J C28J 176(2) . .
C24J C23J C28J C27J -1(4) . .
N4C C23J C28J C27J -175(2) . .
C26J C27J C28J C23J -3(4) . .
C15C C14C C29C C30C 85.9(10) . .
C13C C14C C29C C30C -97.1(10) . .
C14C C29C C30C C31C -73.2(12) . .
C29C C30C C31C C32C 68.4(13) . .
C30C C31C C32C C33C -101.2(11) . .
C31C C32C C33C C34C 52.7(12) . .
C14C C15C C34C C33C -88.4(9) . .
C16C C15C C34C C33C 86.8(9) . .
C32C C33C C34C C15C 56.1(11) . .
C13D N5D N6D C16D -0.5(10) . .
C7D N1D C1D C2D -60.2(11) . .
Fe2 N1D C1D C2D 117.4(8) . .
C7D N1D C1D C6D 117.5(9) . .
Fe2 N1D C1D C6D -64.8(10) . .
C6D C1D C2D C3D -0.2(13) . .
N1D C1D C2D C3D 177.6(9) . .
C1D C2D C3D C4D -0.1(14) . .
C2D C3D C4D C5D -0.3(14) . .
C2D C3D C4D F1D 178.8(11) . .
C3D C4D C5D C6D 1.1(15) . .
F1D C4D C5D C6D -178.0(11) . .
C4D C5D C6D C1D -1.4(14) . .
C2D C1D C6D C5D 1.0(13) . .
N1D C1D C6D C5D -176.8(10) . .
C1D N1D C7D C8D 173.9(7) . .
Fe2 N1D C7D C8D -4.1(10) . .
C12D N2D C8D C9D 3.0(10) . .
Fe2 N2D C8D C9D -172.3(6) . .
C12D N2D C8D C7D -174.4(7) . .
Fe2 N2D C8D C7D 10.3(8) . .
N1D C7D C8D N2D -4.1(10) . .
N1D C7D C8D C9D 178.5(8) . .
N2D C8D C9D C10D -1.7(12) . .
C7D C8D C9D C10D 175.4(9) . .
C8D C9D C10D C11D -0.4(12) . .
C9D C10D C11D C12D 1.2(11) . .
C9D C10D C11D C13D 179.3(9) . .
C8D N2D C12D C11D -2.2(11) . .
Fe2 N2D C12D C11D 172.3(6) . .
C10D C11D C12D N2D 0.2(11) . .
C13D C11D C12D N2D -178.1(7) . .
N6D N5D C13D C14D 3.6(10) . .
N6D N5D C13D C11D -174.2(7) . .
C10D C11D C13D N5D -136.9(8) . .
C12D C11D C13D N5D 41.2(9) . .
C10D C11D C13D C14D 45.3(11) . .
C12D C11D C13D C14D -136.5(8) . .
N5D C13D C14D C15D -1.9(10) . .
C11D C13D C14D C15D 175.6(7) . .
N5D C13D C14D C29D 177.7(8) . .
C11D C13D C14D C29D -4.8(11) . .
C13D C14D C15D C16D -2.4(9) . .
C29D C14D C15D C16D 178.0(8) . .
C13D C14D C15D C34D 173.6(7) . .
C29D C14D C15D C34D -6.1(11) . .
N5D N6D C16D C15D -4.2(10) . .
N5D N6D C16D C18D 176.1(7) . .
C14D C15D C16D N6D 5.6(10) . .
C34D C15D C16D N6D -170.4(8) . .
C14D C15D C16D C18D -174.6(7) . .
C34D C15D C16D C18D 9.3(10) . .
C21D N3D C17D C18D -0.7(9) . .
Fe1 N3D C17D C18D -176.1(5) . .
N3D C17D C18D C19D 1.5(10) . .
N3D C17D C18D C16D 178.6(7) . .
N6D C16D C18D C17D -115.4(7) . .
C15D C16D C18D C17D 64.8(9) . .
N6D C16D C18D C19D 61.6(9) . .
C15D C16D C18D C19D -118.2(8) . .
C17D C18D C19D C20D -1.1(10) . .
C16D C18D C19D C20D -178.2(7) . .
C18D C19D C20D C21D 0.1(11) . .
C17D N3D C21D C20D -0.4(9) . .
Fe1 N3D C21D C20D 175.7(6) . .
C17D N3D C21D C22D 179.2(7) . .
Fe1 N3D C21D C22D -4.7(7) . .
C19D C20D C21D N3D 0.6(11) . .
C19D C20D C21D C22D -178.9(8) . .
C23D N4D C22D C21D -175.3(6) . .
Fe1 N4D C22D C21D -0.9(9) . .
N3D C21D C22D N4D 3.7(10) . .
C20D C21D C22D N4D -176.7(7) . .
C22D N4D C23D C28D -114.5(9) . .
Fe1 N4D C23D C28D 71.6(8) . .
C22D N4D C23D C24D 69.3(10) . .
Fe1 N4D C23D C24D -104.6(7) . .
C28D C23D C24D C25D -0.7(11) . .
N4D C23D C24D C25D 175.6(8) . .
C23D C24D C25D C26D -0.2(12) . .
C24D C25D C26D F2D 179.3(9) . .
C24D C25D C26D C27D 0.9(12) . .
C25D C26D C27D C28D -0.7(12) . .
F2D C26D C27D C28D -179.1(8) . .
C26D C27D C28D C23D -0.3(11) . .
C24D C23D C28D C27D 1.0(11) . .
N4D C23D C28D C27D -175.2(7) . .
C15D C14D C29D C30D 82.8(13) . .
C13D C14D C29D C30D -96.8(12) . .
C14D C29D C30D C31D -69.4(16) . .
C29D C30D C31D C32D 68.0(18) . .
C30D C31D C32D C33D -103.7(14) . .
C31D C32D C33D C34D 56.1(13) . .
C14D C15D C34D C33D -91.7(10) . .
C16D C15D C34D C33D 84.1(10) . .
C32D C33D C34D C15D 54.0(12) . .
C13E N5E N6E C16E 1.0(9) . .
C7E N1E C1E C6E 132.0(13) . .
Fe3 N1E C1E C6E -54.2(16) . .
C7E N1E C1E C2E -47.4(16) . .
Fe3 N1E C1E C2E 126.4(12) . .
C6E C1E C2E C3E -1.1(16) . .
N1E C1E C2E C3E 178.3(16) . .
C1E C2E C3E C4E 1.0(18) . .
C2E C3E C4E C5E -0.5(17) . .
C2E C3E C4E F1E -179.0(17) . .
C3E C4E C5E C6E 0.0(17) . .
F1E C4E C5E C6E 178.5(17) . .
C2E C1E C6E C5E 0.6(16) . .
N1E C1E C6E C5E -178.9(16) . .
C4E C5E C6E C1E 0.0(18) . .
C7E N1E C1J C2J -86(3) . .
Fe3 N1E C1J C2J 107(3) . .
C7E N1E C1J C6J 109(3) . .
Fe3 N1E C1J C6J -57(4) . .
C6J C1J C2J C3J -20(5) . .
N1E C1J C2J C3J 174(3) . .
C1J C2J C3J C4J 12(5) . .
C2J C3J C4J C5J 2(6) . .
C2J C3J C4J F1J -176(3) . .
C3J C4J C5J C6J -8(6) . .
F1J C4J C5J C6J 170(3) . .
C2J C1J C6J C5J 13(5) . .
N1E C1J C6J C5J 177(3) . .
C4J C5J C6J C1J 0(5) . .
C1E N1E C7E C8E 166.4(10) . .
C1J N1E C7E C8E -176.1(13) . .
Fe3 N1E C7E C8E -8.6(11) . .
C12E N2E C8E C9E 3.7(10) . .
Fe3 N2E C8E C9E -169.3(6) . .
C12E N2E C8E C7E -174.2(7) . .
Fe3 N2E C8E C7E 12.8(8) . .
N1E C7E C8E N2E -2.7(11) . .
N1E C7E C8E C9E 179.5(8) . .
N2E C8E C9E C10E -2.1(11) . .
C7E C8E C9E C10E 175.6(8) . .
C8E C9E C10E C11E -1.1(11) . .
C9E C10E C11E C12E 2.5(10) . .
C9E C10E C11E C13E 179.1(7) . .
C8E N2E C12E C11E -2.1(10) . .
Fe3 N2E C12E C11E 169.7(6) . .
C10E C11E C12E N2E -0.9(10) . .
C13E C11E C12E N2E -177.7(7) . .
N6E N5E C13E C14E 1.0(9) . .
N6E N5E C13E C11E -174.8(6) . .
C12E C11E C13E N5E 51.0(8) . .
C10E C11E C13E N5E -125.6(7) . .
C12E C11E C13E C14E -124.8(7) . .
C10E C11E C13E C14E 58.6(10) . .
N5E C13E C14E C15E -1.2(9) . .
C11E C13E C14E C15E 174.1(7) . .
N5E C13E C14E C29E -179.6(7) . .
C11E C13E C14E C29E -4.4(10) . .
C13E C14E C15E C16E -0.5(9) . .
C29E C14E C15E C16E 178.0(7) . .
C13E C14E C15E C34E 174.0(7) . .
C29E C14E C15E C34E -7.5(11) . .
N5E N6E C16E C15E -2.8(10) . .
N5E N6E C16E C18E 175.9(6) . .
C14E C15E C16E N6E 2.5(9) . .
C34E C15E C16E N6E -172.0(7) . .
C14E C15E C16E C18E -176.1(7) . .
C34E C15E C16E C18E 9.4(10) . .
C21E N3E C17E C18E 0.0(10) . .
Fe2 N3E C17E C18E -177.1(6) . .
N3E C17E C18E C19E 1.2(10) . .
N3E C17E C18E C16E 176.8(7) . .
N6E C16E C18E C17E -126.2(7) . .
C15E C16E C18E C17E 52.5(9) . .
N6E C16E C18E C19E 49.3(9) . .
C15E C16E C18E C19E -131.9(8) . .
C17E C18E C19E C20E -2.1(11) . .
C16E C18E C19E C20E -177.7(8) . .
C18E C19E C20E C21E 1.8(12) . .
C17E N3E C21E C20E -0.3(10) . .
Fe2 N3E C21E C20E 177.2(7) . .
C17E N3E C21E C22E -179.5(7) . .
Fe2 N3E C21E C22E -2.0(8) . .
C19E C20E C21E N3E -0.7(12) . .
C19E C20E C21E C22E 178.5(9) . .
C23E N4E C22E C21E -172.5(8) . .
Fe2 N4E C22E C21E -0.4(11) . .
N3E C21E C22E N4E 1.6(11) . .
C20E C21E C22E N4E -177.6(9) . .
C22E N4E C23E C28E -121.8(10) . .
Fe2 N4E C23E C28E 67.2(11) . .
C22E N4E C23E C24E 58.5(12) . .
Fe2 N4E C23E C24E -112.5(9) . .
C28E C23E C24E C25E 1.5(13) . .
N4E C23E C24E C25E -178.8(10) . .
C23E C24E C25E C26E -0.7(14) . .
C24E C25E C26E F2E 177.3(11) . .
C24E C25E C26E C27E -0.7(14) . .
F2E C26E C27E C28E -176.8(12) . .
C25E C26E C27E C28E 1.1(15) . .
C24E C23E C28E C27E -1.0(13) . .
N4E C23E C28E C27E 179.2(10) . .
C26E C27E C28E C23E -0.2(15) . .
C15E C14E C29E C30E 83.6(11) . .
C13E C14E C29E C30E -98.0(11) . .
C14E C29E C30E C31E -72.7(14) . .
C29E C30E C31E C32E 72.5(16) . .
C30E C31E C32E C33E -106.5(13) . .
C31E C32E C33E C34E 56.3(14) . .
C14E C15E C34E C33E -91.4(10) . .
C16E C15E C34E C33E 82.8(10) . .
C32E C33E C34E C15E 53.7(13) . .
C7F N1F C1F C6F 114.6(9) . .
Fe3 N1F C1F C6F -65.3(10) . .
C7F N1F C1F C2F -66.7(10) . .
Fe3 N1F C1F C2F 113.5(8) . .
C6F C1F C2F C3F 0.5(12) . .
N1F C1F C2F C3F -178.2(9) . .
C1F C2F C3F C4F -0.1(13) . .
C2F C3F C4F F1F 179.9(11) . .
C2F C3F C4F C5F 0.5(14) . .
F1F C4F C5F C6F 179.3(11) . .
C3F C4F C5F C6F -1.2(14) . .
C4F C5F C6F C1F 1.6(14) . .
C2F C1F C6F C5F -1.3(13) . .
N1F C1F C6F C5F 177.5(10) . .
C1F N1F C7F C8F 179.9(6) . .
Fe3 N1F C7F C8F -0.3(9) . .
C12F N2F C8F C9F 1.3(9) . .
Fe3 N2F C8F C9F 178.3(5) . .
C12F N2F C8F C7F -177.7(6) . .
Fe3 N2F C8F C7F -0.7(7) . .
N1F C7F C8F N2F 0.7(9) . .
N1F C7F C8F C9F -178.4(7) . .
N2F C8F C9F C10F 0.2(10) . .
C7F C8F C9F C10F 179.2(7) . .
C8F C9F C10F C11F -1.7(10) . .
C9F C10F C11F C12F 1.6(9) . .
C9F C10F C11F C13F -169.5(7) . .
C9F C10F C11F C13I 173.8(8) . .
C8F N2F C12F C11F -1.5(9) . .
Fe3 N2F C12F C11F -178.1(5) . .
C10F C11F C12F N2F 0.1(10) . .
C13F C11F C12F N2F 171.6(7) . .
C13I C11F C12F N2F -172.7(8) . .
C13F N5F N6F C16F 3.6(12) . .
N6F N5F C13F C14F -6.0(11) . .
N6F N5F C13F C11F -177.6(9) . .
C10F C11F C13F N5F -127.3(8) . .
C12F C11F C13F N5F 61.6(9) . .
C10F C11F C13F C14F 61.4(10) . .
C12F C11F C13F C14F -109.8(9) . .
N5F C13F C14F C15F 3.1(11) . .
C11F C13F C14F C15F 174.4(8) . .
N5F C13F C14F C29F -174.7(12) . .
C11F C13F C14F C29F -3.5(14) . .
C13F C14F C15F C16F 1.3(11) . .
C29F C14F C15F C16F 179.4(11) . .
C13F C14F C15F C34F -173.1(11) . .
C29F C14F C15F C34F 5.0(13) . .
N5F N6F C16F C15F 1.6(13) . .
N5F N6F C16F C18F -168.0(9) . .
C14F C15F C16F N6F -3.7(12) . .
C34F C15F C16F N6F 170.1(12) . .
C14F C15F C16F C18F 165.2(9) . .
C34F C15F C16F C18F -20.9(15) . .
C13F C14F C29F C30F 81.3(18) . .
C15F C14F C29F C30F -96.6(16) . .
C14F C29F C30F C31F 56(2) . .
C29F C30F C31F C32F 50(3) . .
C30F C31F C32F C33F -94(2) . .
C31F C32F C33F C34F 73(2) . .
C16F C15F C34F C33F -91.5(16) . .
C14F C15F C34F C33F 82.2(15) . .
C32F C33F C34F C15F -85(2) . .
C13I N5I N6I C16I 1.5(12) . .
N6I N5I C13I C14I 5.4(11) . .
N6I N5I C13I C11F 179.1(8) . .
C10F C11F C13I C14I -74.0(11) . .
C12F C11F C13I C14I 98.3(9) . .
C10F C11F C13I N5I 112.4(8) . .
C12F C11F C13I N5I -75.3(9) . .
N5I C13I C14I C15I -5.0(12) . .
C11F C13I C14I C15I -177.9(8) . .
N5I C13I C14I C29I 173.4(11) . .
C11F C13I C14I C29I 0.6(14) . .
C13I C14I C15I C16I -1.6(11) . .
C29I C14I C15I C16I 179.9(11) . .
C13I C14I C15I C34I 178.8(11) . .
C29I C14I C15I C34I 0.3(13) . .
N5I N6I C16I C15I -8.4(14) . .
N5I N6I C16I C18F 174.5(9) . .
C14I C15I C16I N6I 7.8(11) . .
C34I C15I C16I N6I -172.6(12) . .
C14I C15I C16I C18F -175.3(8) . .
C34I C15I C16I C18F 4.3(14) . .
C13I C14I C29I C30I 98.1(15) . .
C15I C14I C29I C30I -83.5(15) . .
C14I C29I C30I C31I 80(2) . .
C29I C30I C31I C32I 8(4) . .
C30I C31I C32I C33I -75(4) . .
C31I C32I C33I C34I 85.8(17) . .
C16I C15I C34I C33I -84.5(16) . .
C14I C15I C34I C33I 95.0(14) . .
C32I C33I C34I C15I -117.5(14) . .
C21F N3F C17F C18F 1.0(10) . .
Fe1 N3F C17F C18F -168.9(5) 2_655 .
N3F C17F C18F C19F -0.5(10) . .
N3F C17F C18F C16I 170.6(7) . .
N3F C17F C18F C16F -169.9(8) . .
N6I C16I C18F C19F -91.2(9) . .
C15I C16I C18F C19F 91.8(9) . .
N6I C16I C18F C17F 97.9(9) . .
C15I C16I C18F C17F -79.1(10) . .
N6F C16F C18F C19F 135.7(8) . .
C15F C16F C18F C19F -33.9(12) . .
N6F C16F C18F C17F -54.9(11) . .
C15F C16F C18F C17F 135.5(9) . .
C17F C18F C19F C20F -0.7(9) . .
C16I C18F C19F C20F -171.4(7) . .
C16F C18F C19F C20F 168.8(8) . .
C18F C19F C20F C21F 1.2(10) . .
C17F N3F C21F C20F -0.4(10) . .
Fe1 N3F C21F C20F 171.4(6) 2_655 .
C17F N3F C21F C22F 178.0(7) . .
Fe1 N3F C21F C22F -10.2(7) 2_655 .
C19F C20F C21F N3F -0.7(11) . .
C19F C20F C21F C22F -179.0(7) . .
C23F N4F C22F C21F -177.0(6) . .
Fe1 N4F C22F C21F 1.1(9) 2_655 .
N3F C21F C22F N4F 6.3(9) . .
C20F C21F C22F N4F -175.3(7) . .
C22F N4F C23F C24F -57.3(9) . .
Fe1 N4F C23F C24F 125.0(7) 2_655 .
C22F N4F C23F C28F 119.4(8) . .
Fe1 N4F C23F C28F -58.3(9) 2_655 .
C28F C23F C24F C25F 0.1(11) . .
N4F C23F C24F C25F 176.8(7) . .
C23F C24F C25F C26F 1.4(11) . .
C24F C25F C26F F2F 179.0(8) . .
C24F C25F C26F C27F -1.7(12) . .
F2F C26F C27F C28F 179.6(8) . .
C25F C26F C27F C28F 0.3(12) . .
C26F C27F C28F C23F 1.3(11) . .
C24F C23F C28F C27F -1.5(11) . .
N4F C23F C28F C27F -178.1(7) . .
C7G N1G C1G C6G -60.2(9) . .
Fe4 N1G C1G C6G 118.5(7) . .
C7G N1G C1G C2G 116.1(8) . .
Fe4 N1G C1G C2G -65.2(9) . .
C6G C1G C2G C3G 0.2(11) . .
N1G C1G C2G C3G -176.0(7) . .
C1G C2G C3G C4G -0.3(11) . .
C2G C3G C4G F1G 178.8(8) . .
C2G C3G C4G C5G -0.2(12) . .
F1G C4G C5G C6G -178.3(8) . .
C3G C4G C5G C6G 0.7(12) . .
C2G C1G C6G C5G 0.3(11) . .
N1G C1G C6G C5G 176.5(8) . .
C4G C5G C6G C1G -0.7(11) . .
C1G N1G C7G C8G -178.0(6) . .
Fe4 N1G C7G C8G 3.1(9) . .
C12G N2G C8G C9G -1.4(10) . .
Fe4 N2G C8G C9G 174.2(6) . .
C12G N2G C8G C7G 176.8(8) . .
Fe4 N2G C8G C7G -7.6(7) . .
N1G C7G C8G N2G 3.0(9) . .
N1G C7G C8G C9G -178.8(7) . .
N2G C8G C9G C10G -0.1(11) . .
C7G C8G C9G C10G -178.1(7) . .
C8G C9G C10G C11G 0.6(11) . .
C9G C10G C11G C12G 0.3(10) . .
C9G C10G C11G C13G 168.5(8) . .
C9G C10G C11G C16G -166.1(7) . 2_655
C8G N2G C12G C11G 2.5(12) . .
Fe4 N2G C12G C11G -172.3(6) . .
C10G C11G C12G N2G -2.0(12) . .
C13G C11G C12G N2G -171.2(9) . .
C16G C11G C12G N2G 165.9(9) 2_655 .
C13G N5G N6G C16G 2.6(9) . .
N6G N5G C13G C14G 8.7(10) . .
N6G N5G C13G C11G -171.1(8) . .
C10G C11G C13G N5G 144.2(8) . .
C12G C11G C13G N5G -47.4(9) . .
C16G C11G C13G N5G 42.8(9) 2_655 .
C10G C11G C13G C14G -35.6(12) . .
C12G C11G C13G C14G 132.8(9) . .
C16G C11G C13G C14G -137.0(13) 2_655 .
N5G C13G C14G C15G -10.3(11) . .
C11G C13G C14G C15G 169.5(8) . .
N5G C13G C14G C29G 162.4(12) . .
C11G C13G C14G C29G -17.8(15) . .
C13G C14G C15G C16G 1.5(11) . .
C29G C14G C15G C16G -172.0(11) . .
C13G C14G C15G C34G 177.2(11) . .
C29G C14G C15G C34G 3.7(13) . .
N5G N6G C16G C15G -12.1(12) . .
C14G C15G C16G N6G 9.7(12) . .
C34G C15G C16G N6G -165.5(12) . .
C13G C14G C29G C30G -90.6(16) . .
C15G C14G C29G C30G 82.1(15) . .
C14G C29G C30G C31G -88.0(19) . .
C29G C30G C31G C32G 75(2) . .
C30G C31G C32G C33G -98(2) . .
C31G C32G C33G C34G 51(3) . .
C16G C15G C34G C33G 80.5(17) . .
C14G C15G C34G C33G -94.7(15) . .
C32G C33G C34G C15G 58(2) . .
C7H N1H C1H C2H -65.0(10) . .
Fe2 N1H C1H C2H 114.8(7) . .
C7H N1H C1H C6H 116.0(8) . .
Fe2 N1H C1H C6H -64.2(9) . .
C6H C1H C2H C3H -0.7(11) . .
N1H C1H C2H C3H -179.7(8) . .
C1H C2H C3H C4H 1.0(12) . .
C2H C3H C4H C5H -1.1(13) . .
C2H C3H C4H F1H 178.7(9) . .
C3H C4H C5H C6H 0.8(13) . .
F1H C4H C5H C6H -179.0(9) . .
C2H C1H C6H C5H 0.4(11) . .
N1H C1H C6H C5H 179.4(8) . .
C4H C5H C6H C1H -0.4(12) . .
C1H N1H C7H C8H 179.6(6) . .
Fe2 N1H C7H C8H -0.3(8) . .
C12H N2H C8H C9H 0.5(10) . .
Fe2 N2H C8H C9H 171.9(6) . .
C12H N2H C8H C7H -178.5(8) . .
Fe2 N2H C8H C7H -7.1(7) . .
N1H C7H C8H N2H 4.9(9) . .
N1H C7H C8H C9H -174.1(7) . .
N2H C8H C9H C10H -0.9(10) . .
C7H C8H C9H C10H 178.0(7) . .
C8H C9H C10H C11H -0.2(10) . .
C9H C10H C11H C12H 1.4(10) . .
C9H C10H C11H C13H -158.9(8) . .
C9H C10H C11H C16H 160.3(8) . 2_655
C8H N2H C12H C11H 0.9(12) . .
Fe2 N2H C12H C11H -169.1(6) . .
C10H C11H C12H N2H -1.9(12) . .
C13H C11H C12H N2H 161.2(9) . .
C16H C11H C12H N2H -163.0(9) 2_655 .
C13H N5H N6H C16H 0.1(10) . .
N6H N5H C13H C14H -9.2(10) . .
N6H N5H C13H C11H 170.3(8) . .
C10H C11H C13H C14H 41.1(12) . .
C12H C11H C13H C14H -120.2(10) . .
C16H C11H C13H C14H 140.2(13) 2_655 .
C10H C11H C13H N5H -138.3(8) . .
C12H C11H C13H N5H 60.4(8) . .
C16H C11H C13H N5H -39.2(7) 2_655 .
N5H C13H C14H C15H 7.8(11) . .
C11H C13H C14H C15H -171.6(9) . .
N5H C13H C14H C29H -168.2(11) . .
C11H C13H C14H C29H 12.4(15) . .
C13H C14H C15H C16H 1.4(11) . .
C29H C14H C15H C16H 177.9(11) . .
C13H C14H C15H C34H -169.4(10) . .
C29H C14H C15H C34H 7.1(13) . .
C14H C15H C16H N6H -10.3(11) . .
C34H C15H C16H N6H 159.1(12) . .
N5H N6H C16H C15H 10.2(12) . .
C13H C14H C29H C30H 71.5(17) . .
C15H C14H C29H C30H -104.6(14) . .
C14H C29H C30H C31H 62(2) . .
C29H C30H C31H C32H 44(3) . .
C30H C31H C32H C33H -82(2) . .
C31H C32H C33H C34H 60(2) . .
C16H C15H C34H C33H -89.3(16) . .
C14H C15H C34H C33H 80.1(16) . .
C32H C33H C34H C15H -81(2) . .
C6Y N1Y C2Y C3Y 58.9(14) . .
C10Y N1Y C2Y C3Y -177.7(11) . .
C14Y N1Y C2Y C3Y -55.6(13) . .
N1Y C2Y C3Y C4Y 177.5(12) . .
C2Y C3Y C4Y C5Y 178.8(14) . .
C2Y N1Y C6Y C7Y 70.1(17) . .
C10Y N1Y C6Y C7Y -54.2(17) . .
C14Y N1Y C6Y C7Y -172.2(14) . .
N1Y C6Y C7Y C8Y 173.6(15) . .
C6Y C7Y C8Y C9Y -154(3) . .
C2Y N1Y C10Y C11Y 74.7(14) . .
C6Y N1Y C10Y C11Y -158.7(13) . .
C14Y N1Y C10Y C11Y -45.9(15) . .
N1Y C10Y C11Y C12Y 176.6(11) . .
C10Y C11Y C12Y C13Y -176.8(14) . .
C2Y N1Y C14Y C15Y -171.3(14) . .
C6Y N1Y C14Y C15Y 67.0(17) . .
C10Y N1Y C14Y C15Y -49.5(18) . .
N1Y C14Y C15Y C16Y 167.2(16) . .
C14Y C15Y C16Y C17Y 43(4) . .
C14X N1X C2X C3X 170(3) . .
C6X N1X C2X C3X -68(3) . .
C10X N1X C2X C3X 50(3) . .
N1X C2X C3X C4X 168(3) . .
C2X C3X C4X C5X -175(3) . .
C14X N1X C6X C7X -45(4) . .
C2X N1X C6X C7X -167(4) . .
C10X N1X C6X C7X 76(4) . .
N1X C6X C7X C8X -156(4) . .
C6X C7X C8X C9X 142(5) . .
C14X N1X C10X C11X -64(4) . .
C2X N1X C10X C11X 57(4) . .
C6X N1X C10X C11X 175(4) . .
N1X C10X C11X C12X -165(4) . .
C10X C11X C12X C13X 177(5) . .
C2X N1X C14X C15X 47(5) . .
C6X N1X C14X C15X -74(5) . .
C10X N1X C14X C15X 165(4) . .
N1X C14X C15X C16X 159(4) . .
C14X C15X C16X C17X -134(5) . .
C90Z C85Z C86Z C87Z 0.0 . .
C85Z C86Z C87Z C88Z 0.0 . .
C86Z C87Z C88Z C89Z 0.0 . .
C87Z C88Z C89Z C90Z 0.0 . .
C88Z C89Z C90Z C85Z 0.0 . .
C86Z C85Z C90Z C89Z 0.0 . .
C6Z C1Z C2Z C3Z 0.0 . .
C1Z C2Z C3Z C4Z 0.0 . .
C2Z C3Z C4Z C5Z 0.0 . .
C3Z C4Z C5Z C6Z 0.0 . .
C4Z C5Z C6Z C1Z 0.0 . .
C2Z C1Z C6Z C5Z 0.0 . .
C12Z C7Z C8Z C9Z 0.0 . .
C7Z C8Z C9Z C10Z 0.0 . .
C8Z C9Z C10Z C11Z 0.0 . .
C9Z C10Z C11Z C12Z 0.0 . .
C10Z C11Z C12Z C7Z 0.0 . .
C8Z C7Z C12Z C11Z 0.0 . .
C18Z C13Z C14Z C15Z 0.0 . .
C13Z C14Z C15Z C16Z 0.0 . .
C14Z C15Z C16Z C17Z 0.0 . .
C15Z C16Z C17Z C18Z 0.0 . .
C16Z C17Z C18Z C13Z 0.0 . .
C14Z C13Z C18Z C17Z 0.0 . .
C24Z C19Z C20Z C21Z 0.0 . .
C19Z C20Z C21Z C22Z 0.0 . .
C20Z C21Z C22Z C23Z 0.0 . .
C21Z C22Z C23Z C24Z 0.0 . .
C22Z C23Z C24Z C19Z 0.0 . .
C20Z C19Z C24Z C23Z 0.0 . .
C30Z C25Z C26Z C27Z 0.0 . .
C25Z C26Z C27Z C28Z 0.0 . .
C26Z C27Z C28Z C29Z 0.0 . .
C27Z C28Z C29Z C30Z 0.0 . .
C28Z C29Z C30Z C25Z 0.0 . .
C26Z C25Z C30Z C29Z 0.0 . .
C30U C25U C26U C27U 0.0 . .
C25U C26U C27U C28U 0.0 . .
C26U C27U C28U C29U 0.0 . .
C27U C28U C29U C30U 0.0 . .
C28U C29U C30U C25U 0.0 . .
C26U C25U C30U C29U 0.0 . .
C36Z C31Z C32Z C33Z 0.0 . .
C31Z C32Z C33Z C34Z 0.0 . .
C32Z C33Z C34Z C35Z 0.0 . .
C33Z C34Z C35Z C36Z 0.0 . .
C34Z C35Z C36Z C31Z 0.0 . .
C32Z C31Z C36Z C35Z 0.0 . .
C78Z C73Z C74Z C75Z 0.0 . .
C73Z C74Z C75Z C76Z 0.0 . .
C74Z C75Z C76Z C77Z 0.0 . .
C75Z C76Z C77Z C78Z 0.0 . .
C76Z C77Z C78Z C73Z 0.0 . .
C74Z C73Z C78Z C77Z 0.0 . .
C36V C31V C32V C33V 0.0 . .
C31V C32V C33V C34V 0.0 . .
C32V C33V C34V C35V 0.0 . .
C33V C34V C35V C36V 0.0 . .
C34V C35V C36V C31V 0.0 . .
C32V C31V C36V C35V 0.0 . .
C42Z C37Z C38Z C39Z 0.0 . .
C37Z C38Z C39Z C40Z 0.0 . .
C38Z C39Z C40Z C41Z 0.0 . .
C39Z C40Z C41Z C42Z 0.0 . .
C40Z C41Z C42Z C37Z 0.0 . .
C38Z C37Z C42Z C41Z 0.0 . .
C42V C37V C38V C39V 0.0 . .
C37V C38V C39V C40V 0.0 . .
C38V C39V C40V C41V 0.0 . .
C39V C40V C41V C42V 0.0 . .
C40V C41V C42V C37V 0.0 . .
C38V C37V C42V C41V 0.0 . .
C48Z C43Z C44Z C45Z 0.0 . .
C43Z C44Z C45Z C46Z 0.0 . .
C44Z C45Z C46Z C47Z 0.0 . .
C45Z C46Z C47Z C48Z 0.0 . .
C46Z C47Z C48Z C43Z 0.0 . .
C44Z C43Z C48Z C47Z 0.0 . .
C54Z C49Z C50Z C51Z 0.0 . .
C49Z C50Z C51Z C52Z 0.0 . .
C50Z C51Z C52Z C53Z 0.0 . .
C51Z C52Z C53Z C54Z 0.0 . .
C52Z C53Z C54Z C49Z 0.0 . .
C50Z C49Z C54Z C53Z 0.0 . .
C60Z C55Z C56Z C57Z 0.0 . .
C55Z C56Z C57Z C58Z 0.0 . .
C56Z C57Z C58Z C59Z 0.0 . .
C57Z C58Z C59Z C60Z 0.0 . .
C58Z C59Z C60Z C55Z 0.0 . .
C56Z C55Z C60Z C59Z 0.0 . .
C66Z C61Z C62Z C63Z 0.0 . .
C61Z C62Z C63Z C64Z 0.0 . .
C62Z C63Z C64Z C65Z 0.0 . .
C63Z C64Z C65Z C66Z 0.0 . .
C64Z C65Z C66Z C61Z 0.0 . .
C62Z C61Z C66Z C65Z 0.0 . .
C66U C61U C62U C63U 0.0 . .
C61U C62U C63U C64U 0.0 . .
C62U C63U C64U C65U 0.0 . .
C63U C64U C65U C66U 0.0 . .
C64U C65U C66U C61U 0.0 . .
C62U C61U C66U C65U 0.0 . .
C72Z C68Z C67Z C69Z 0.0 . .
C68Z C67Z C69Z C70Z 0.0 . .
C67Z C69Z C70Z C71Z 0.0 . .
C69Z C70Z C71Z C72Z 0.0 . .
C70Z C71Z C72Z C68Z 0.0 . .
C67Z C68Z C72Z C71Z 0.0 . .
C84Z C79Z C80Z C81Z 0.0 . .
C79Z C80Z C81Z C82Z 0.0 . .
C80Z C81Z C82Z C83Z 0.0 . .
C81Z C82Z C83Z C84Z 0.0 . .
C82Z C83Z C84Z C79Z 0.0 . .
C80Z C79Z C84Z C83Z 0.0 . .
C84V C79V C80V C81V 0.0 . .
C79V C80V C81V C82V 0.0 . .
C80V C81V C82V C83V 0.0 . .
C81V C82V C83V C84V 0.0 . .
C82V C83V C84V C79V 0.0 . .
C80V C79V C84V C83V 0.0 . .
C96Z C91Z C92Z C93Z 0.0 . .
C91Z C92Z C93Z C94Z 0.0 . .
C92Z C93Z C94Z C95Z 0.0 . .
C93Z C94Z C95Z C96Z 0.0 . .
C94Z C95Z C96Z C91Z 0.0 . .
C92Z C91Z C96Z C95Z 0.0 . .
C6U C1U C2U C3U 0.0 . .
C1U C2U C3U C4U 0.0 . .
C2U C3U C4U C5U 0.0 . .
C3U C4U C5U C6U 0.0 . .
C4U C5U C6U C1U 0.0 . .
C2U C1U C6U C5U 0.0 . .
C79U C75U C74U C78U 0.0 . .
C75U C74U C78U C77U 0.0 . .
C74U C78U C77U C76U 0.0 . .
C78U C77U C76U C79U 0.0 . .
C77U C76U C79U C75U 0.0 . .
C74U C75U C79U C76U 0.0 . .
C12U C7U C8U C9U 0.0 . .
C7U C8U C9U C10U 0.0 . .
C8U C9U C10U C11U 0.0 . .
C9U C10U C11U C12U 0.0 . .
C10U C11U C12U C7U 0.0 . .
C8U C7U C12U C11U 0.0 . .
