#------------------------------------------------------------------------------
#$Date: 2019-11-26 03:56:47 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242554 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/26/4132607.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_4132607
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
'C432 H408 Fe8 N72 O24, 2(C16 H36 N), 18(F6 P1), 4(C6 H6), (C2 H3 N)'
_chemical_formula_sum            'C490 H507 F108 Fe8 N75 O24 P18'
_chemical_formula_weight         10886.94
_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-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 95.956(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.2842(7)
_cell_length_b                   36.3797(6)
_cell_length_c                   49.0016(9)
_cell_measurement_reflns_used    67064
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.2460
_cell_measurement_theta_min      1.5350
_cell_volume                     64333(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'GDA 8.44; generic data acquisition software'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_area_resol_mean 0
_diffrn_detector_type            'Dectris Pilatus 2M'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'φ rotation with 0.2 degree frames'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0957
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            310835
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        19.245
_diffrn_reflns_theta_max         19.245
_diffrn_reflns_theta_min         1.541
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.4572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_description       prism
_exptl_crystal_F_000             22456
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3216
_refine_ls_number_reflns         29307
_refine_ls_number_restraints     7288
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.1796
_refine_ls_R_factor_gt           0.1607
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+600.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4251
_refine_ls_wR_factor_ref         0.4404
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22751
_reflns_number_total             29307
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b05082_si_004.cif
_cod_data_source_block           dr7142_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4132607
_shelx_shelxl_version_number     2016/6
_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   0.994
_shelx_estimated_absorpt_t_max   0.997
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 0.50773(5) 0.03404(4) 0.37016(3) 0.0873(5) Uani 1 1 d . . . . .
Fe2 Fe 0.33882(5) 0.30659(5) 0.40294(4) 0.0930(6) Uani 1 1 d . . . . .
Fe3 Fe 0.59884(6) 0.48474(5) 0.35041(4) 0.1094(7) Uani 1 1 d . . . . .
Fe4 Fe 0.76644(5) 0.21375(5) 0.31991(4) 0.0981(6) Uani 1 1 d . . . . .
O1B O 0.3866(3) -0.0765(4) 0.4415(3) 0.180(5) Uani 1 1 d D U . . .
O2B O 0.8695(4) 0.3213(4) 0.2393(4) 0.254(7) Uani 1 1 d D U . . .
N1B N 0.5016(2) -0.0113(2) 0.39243(18) 0.092(2) Uani 1 1 d D U . . .
N2B N 0.5599(2) 0.0176(2) 0.37422(18) 0.092(3) Uani 1 1 d D U . . .
N3B N 0.7480(2) 0.1646(2) 0.30704(17) 0.094(3) Uani 1 1 d D U . . .
N4B N 0.7807(3) 0.2158(2) 0.2818(2) 0.103(3) Uani 1 1 d D U . . .
N5B N 0.6435(3) 0.0487(2) 0.3272(2) 0.108(3) Uani 1 1 d D U . . .
N6B N 0.6661(3) 0.0698(3) 0.3138(2) 0.114(3) Uani 1 1 d D U . . .
C1B C 0.4699(2) -0.0264(3) 0.4035(2) 0.103(3) Uani 1 1 d D U . . .
C2B C 0.4529(3) -0.0076(3) 0.4235(2) 0.120(4) Uani 1 1 d D U . . .
H2B H 0.460481 0.016736 0.428300 0.143 Uiso 1 1 calc R U . . .
C3B C 0.4248(3) -0.0241(3) 0.4365(2) 0.122(4) Uani 1 1 d D U . . .
H3B H 0.413615 -0.011414 0.450459 0.147 Uiso 1 1 calc R U . . .
C4B C 0.4138(3) -0.0587(3) 0.4290(3) 0.139(5) Uani 1 1 d D U . . .
C5B C 0.4291(3) -0.0776(3) 0.4087(3) 0.148(5) Uani 1 1 d D U . . .
H5B H 0.420447 -0.101498 0.403493 0.178 Uiso 1 1 calc R U . . .
C6B C 0.4572(3) -0.0613(3) 0.3960(3) 0.132(4) Uani 1 1 d D U . . .
H6B H 0.467933 -0.074199 0.381994 0.158 Uiso 1 1 calc R U . . .
C7B C 0.5306(3) -0.0322(3) 0.3941(2) 0.099(3) Uani 1 1 d D U . . .
H7B H 0.530214 -0.056291 0.401541 0.119 Uiso 1 1 calc R U . . .
C8B C 0.5641(2) -0.0170(2) 0.3839(2) 0.100(3) Uani 1 1 d D U . . .
C9B C 0.5970(3) -0.0363(3) 0.3840(3) 0.119(4) Uani 1 1 d D U . . .
H9B H 0.598912 -0.061044 0.390209 0.143 Uiso 1 1 calc R U . . .
C10B C 0.6273(3) -0.0182(2) 0.3748(3) 0.123(4) Uani 1 1 d D U . . .
H1BB H 0.650585 -0.030320 0.375259 0.147 Uiso 1 1 calc R U . . .
C11B C 0.6235(2) 0.0175(2) 0.3650(2) 0.105(3) Uani 1 1 d D U . . .
C12B C 0.5892(2) 0.0343(3) 0.3654(2) 0.093(3) Uani 1 1 d D U . . .
H12B H 0.586434 0.058958 0.359201 0.111 Uiso 1 1 calc R U . . .
C13B C 0.6535(2) 0.0376(2) 0.3530(2) 0.105(3) Uani 1 1 d D U . . .
C14B C 0.6882(3) 0.0456(3) 0.3667(2) 0.120(4) Uani 1 1 d D U . . .
C15B C 0.7124(2) 0.0666(3) 0.3525(2) 0.117(3) Uani 1 1 d D U . . .
C16B C 0.6993(3) 0.0793(2) 0.3264(2) 0.106(3) Uani 1 1 d D U . . .
C17B C 0.7318(3) 0.1389(2) 0.3214(2) 0.094(3) Uani 1 1 d D U . . .
H17S H 0.729101 0.143583 0.340125 0.113 Uiso 1 1 calc R U . . .
C18B C 0.7189(3) 0.1058(2) 0.31010(19) 0.104(3) Uani 1 1 d D U . . .
C19B C 0.7226(4) 0.0994(3) 0.2825(2) 0.122(4) Uani 1 1 d D U . . .
H19B H 0.714275 0.076920 0.274094 0.147 Uiso 1 1 calc R U . . .
C20B C 0.7387(3) 0.1262(3) 0.2673(2) 0.126(4) Uani 1 1 d D U . . .
H20B H 0.740957 0.122669 0.248371 0.151 Uiso 1 1 calc R U . . .
C21B C 0.7513(3) 0.1582(2) 0.28037(19) 0.099(3) Uani 1 1 d D U . . .
C22B C 0.7715(3) 0.1875(3) 0.2673(2) 0.102(3) Uani 1 1 d D U . . .
H22B H 0.777438 0.185433 0.248977 0.122 Uiso 1 1 calc R U . . .
C23B C 0.8039(3) 0.2428(3) 0.2711(2) 0.121(4) Uani 1 1 d D U . . .
C24B C 0.8387(3) 0.2335(4) 0.2637(3) 0.157(5) Uani 1 1 d D U . . .
H24B H 0.847497 0.208955 0.265880 0.188 Uiso 1 1 calc R U . . .
C25B C 0.8605(4) 0.2601(4) 0.2532(4) 0.188(7) Uani 1 1 d D U . . .
H25B H 0.884181 0.253801 0.247923 0.225 Uiso 1 1 calc R U . . .
C26B C 0.8479(4) 0.2952(4) 0.2505(3) 0.194(7) Uani 1 1 d D U . . .
C27B C 0.8143(4) 0.3054(3) 0.2578(3) 0.172(6) Uani 1 1 d D U . . .
H27B H 0.806202 0.330212 0.255854 0.207 Uiso 1 1 calc R U . . .
C28B C 0.7921(3) 0.2790(3) 0.2680(3) 0.136(5) Uani 1 1 d D U . . .
H28B H 0.768423 0.285672 0.273018 0.164 Uiso 1 1 calc R U . . .
C29B C 0.6989(5) 0.0345(5) 0.3962(3) 0.201(7) Uani 1 1 d D U . . .
H29A H 0.676026 0.032538 0.405532 0.241 Uiso 1 1 calc R U . . .
H29B H 0.714295 0.054183 0.405392 0.241 Uiso 1 1 calc R U . . .
C30B C 0.7202(6) -0.0021(6) 0.4000(5) 0.265(10) Uani 1 1 d D U . . .
H30A H 0.706850 -0.020951 0.388185 0.318 Uiso 1 1 calc R U . . .
H30B H 0.720086 -0.010143 0.419258 0.318 Uiso 1 1 calc DR U . . .
C31B C 0.7611(7) -0.0004(7) 0.3930(7) 0.283(11) Uani 1 1 d D U . . .
H31A H 0.773371 0.021295 0.402168 0.339 Uiso 1 1 calc R U . . .
H31B H 0.774376 -0.022604 0.400313 0.339 Uiso 1 1 calc R U . . .
C32B C 0.7639(7) 0.0022(5) 0.3623(6) 0.262(9) Uani 1 1 d D U . . .
H32A H 0.739303 -0.002636 0.352192 0.314 Uiso 1 1 calc R U . . .
H32B H 0.781310 -0.016786 0.356861 0.314 Uiso 1 1 calc R U . . .
C33B C 0.7778(5) 0.0410(5) 0.3545(5) 0.219(8) Uani 1 1 d D U . . .
H33A H 0.803351 0.044738 0.363126 0.262 Uiso 1 1 calc R U . . .
H33B H 0.778215 0.042387 0.334315 0.262 Uiso 1 1 calc R U . . .
C34B C 0.7524(3) 0.0719(4) 0.3639(3) 0.157(5) Uani 1 1 d D U . . .
H34A H 0.754129 0.072200 0.384169 0.188 Uiso 1 1 calc R U . . .
H34B H 0.761231 0.095954 0.357715 0.188 Uiso 1 1 calc R U . . .
C35B C 0.3743(6) -0.0618(6) 0.4655(4) 0.197(9) Uani 1 1 d D U . . .
H35X H 0.357786 -0.079443 0.473238 0.296 Uiso 1 1 calc R U . . .
H35Y H 0.360765 -0.038860 0.461057 0.296 Uiso 1 1 calc R U . . .
H35Z H 0.395604 -0.056781 0.478941 0.296 Uiso 1 1 calc R U . . .
C36B C 0.9053(7) 0.3099(9) 0.2323(9) 0.37(2) Uani 1 1 d D U . . .
H36A H 0.917781 0.330768 0.224584 0.553 Uiso 1 1 calc R U . . .
H36B H 0.920219 0.300993 0.248744 0.553 Uiso 1 1 calc R U . . .
H36C H 0.902168 0.290093 0.218645 0.553 Uiso 1 1 calc R U . . .
O1C O 0.5921(5) -0.0958(4) 0.2944(3) 0.225(7) Uani 1 1 d D U . . .
O2C O 0.2671(5) 0.4594(3) 0.4698(4) 0.258(8) Uani 1 1 d D U . . .
N1C N 0.4954(3) 0.0011(2) 0.33737(19) 0.096(3) Uani 1 1 d D U . . .
N2C N 0.4528(2) 0.0435(2) 0.36366(16) 0.089(2) Uani 1 1 d D U . . .
N3C N 0.3268(2) 0.2574(2) 0.41691(18) 0.096(3) Uani 1 1 d D U . . .
N4C N 0.3043(3) 0.3226(2) 0.4308(2) 0.108(3) Uani 1 1 d D U . . .
N5C N 0.3635(2) 0.1308(2) 0.36925(18) 0.094(2) Uani 1 1 d D U . . .
N6C N 0.3468(2) 0.1583(2) 0.38111(19) 0.095(2) Uani 1 1 d D U . . .
C1C C 0.5196(3) -0.0237(2) 0.3256(2) 0.105(3) Uani 1 1 d D U . . .
C2C C 0.5123(4) -0.0611(3) 0.3253(2) 0.135(4) Uani 1 1 d D U . . .
H2C H 0.490519 -0.070033 0.332193 0.162 Uiso 1 1 calc R U . . .
C3C C 0.5368(4) -0.0856(3) 0.3149(3) 0.161(5) Uani 1 1 d D U . . .
H3C H 0.532135 -0.111334 0.314745 0.193 Uiso 1 1 calc R U . . .
C4C C 0.5679(4) -0.0716(4) 0.3049(3) 0.170(6) Uani 1 1 d D U . . .
C5C C 0.5756(4) -0.0347(3) 0.3046(3) 0.149(5) Uani 1 1 d D U . . .
H5C H 0.597255 -0.025854 0.297345 0.179 Uiso 1 1 calc R U . . .
C6C C 0.5512(3) -0.0107(3) 0.3151(2) 0.118(4) Uani 1 1 d D U . . .
H6C H 0.555969 0.014985 0.315006 0.141 Uiso 1 1 calc R U . . .
C7C C 0.4608(3) 0.0012(3) 0.3282(2) 0.102(3) Uani 1 1 d D U . . .
H7C H 0.451616 -0.014055 0.313280 0.123 Uiso 1 1 calc R U . . .
C8C C 0.4361(2) 0.0255(2) 0.34164(19) 0.101(3) Uani 1 1 d D U . . .
C9C C 0.3990(3) 0.0312(3) 0.3327(2) 0.107(3) Uani 1 1 d D U . . .
H9C H 0.387524 0.018161 0.317285 0.129 Uiso 1 1 calc R U . . .
C10C C 0.3791(3) 0.0561(3) 0.3465(2) 0.109(3) Uani 1 1 d D U . . .
H10C H 0.353890 0.060798 0.340168 0.131 Uiso 1 1 calc R U . . .
C11C C 0.3955(2) 0.0743(2) 0.36940(17) 0.089(3) Uani 1 1 d D U . . .
C12C C 0.4329(2) 0.0671(2) 0.3770(2) 0.086(3) Uani 1 1 d D U . . .
H12C H 0.444906 0.079712 0.392431 0.103 Uiso 1 1 calc R U . . .
C13C C 0.3749(2) 0.1016(2) 0.38453(17) 0.088(3) Uani 1 1 d D U . . .
C14C C 0.3688(3) 0.0973(2) 0.41208(17) 0.096(3) Uani 1 1 d D U . . .
C15C C 0.3514(3) 0.1261(2) 0.42471(17) 0.097(3) Uani 1 1 d D U . . .
C16C C 0.3418(2) 0.1567(2) 0.40781(19) 0.093(3) Uani 1 1 d D U . . .
C17C C 0.3405(3) 0.2250(2) 0.4100(2) 0.101(3) Uani 1 1 d D U . . .
H17P H 0.360805 0.224718 0.399211 0.121 Uiso 1 1 calc R U . . .
C18C C 0.3261(3) 0.1913(2) 0.4179(2) 0.107(4) Uani 1 1 d D U . . .
C19C C 0.2966(3) 0.1924(3) 0.4339(3) 0.126(4) Uani 1 1 d D U . . .
H19C H 0.285844 0.170131 0.439514 0.152 Uiso 1 1 calc R U . . .
C20C C 0.2828(3) 0.2261(3) 0.4417(3) 0.134(5) Uani 1 1 d D U . . .
H20C H 0.262734 0.227199 0.452698 0.160 Uiso 1 1 calc R U . . .
C21C C 0.2990(3) 0.2579(2) 0.4330(2) 0.113(4) Uani 1 1 d D U . . .
C22C C 0.2877(3) 0.2950(2) 0.4405(2) 0.112(4) Uani 1 1 d D U . . .
H22C H 0.268709 0.298476 0.452151 0.134 Uiso 1 1 calc R U . . .
C23C C 0.2933(3) 0.3582(3) 0.4388(2) 0.131(4) Uani 1 1 d D U . . .
C24C C 0.2562(4) 0.3692(4) 0.4375(3) 0.181(6) Uani 1 1 d D U . . .
H24C H 0.237216 0.353223 0.429746 0.218 Uiso 1 1 calc R U . . .
C25C C 0.2472(4) 0.4034(4) 0.4474(4) 0.217(8) Uani 1 1 d D U . . .
H25C H 0.222077 0.411236 0.446268 0.261 Uiso 1 1 calc R U . . .
C26C C 0.2749(5) 0.4258(4) 0.4589(3) 0.207(7) Uani 1 1 d D U . . .
C27C C 0.3109(4) 0.4155(4) 0.4611(3) 0.198(7) Uani 1 1 d D U . . .
H27C H 0.329545 0.431095 0.469821 0.238 Uiso 1 1 calc R U . . .
C28C C 0.3202(4) 0.3819(4) 0.4506(3) 0.170(6) Uani 1 1 d D U . . .
H28C H 0.345506 0.374983 0.451518 0.204 Uiso 1 1 calc R U . . .
C29C C 0.3780(3) 0.0613(2) 0.4268(2) 0.107(3) Uani 1 1 d D U . . .
H29C H 0.382242 0.065609 0.446836 0.129 Uiso 1 1 calc R U . . .
H29D H 0.400856 0.050752 0.420639 0.129 Uiso 1 1 calc R U . . .
C30C C 0.3456(4) 0.0346(3) 0.4204(3) 0.124(4) Uani 1 1 d D U . . .
H30C H 0.343781 0.028638 0.400600 0.148 Uiso 1 1 calc R U . . .
H30D H 0.351653 0.011473 0.430582 0.148 Uiso 1 1 calc R U . . .
C31C C 0.3082(4) 0.0473(4) 0.4271(4) 0.144(5) Uani 1 1 d D U . . .
H31C H 0.290451 0.026629 0.424054 0.173 Uiso 1 1 calc R U . . .
H31D H 0.299514 0.067217 0.414210 0.173 Uiso 1 1 calc R U . . .
C32C C 0.3076(5) 0.0614(4) 0.4567(4) 0.156(5) Uani 1 1 d D U . . .
H32C H 0.329403 0.051228 0.467961 0.187 Uiso 1 1 calc R U . . .
H32D H 0.285192 0.051464 0.464020 0.187 Uiso 1 1 calc R U . . .
C33C C 0.3077(4) 0.1038(4) 0.4603(3) 0.146(5) Uani 1 1 d D U . . .
H33C H 0.287165 0.114334 0.447814 0.176 Uiso 1 1 calc R U . . .
H33D H 0.302839 0.109615 0.479309 0.176 Uiso 1 1 calc R U . . .
C34C C 0.3440(4) 0.1226(3) 0.45449(19) 0.117(4) Uani 1 1 d D U . . .
H34C H 0.344299 0.147608 0.462502 0.140 Uiso 1 1 calc R U . . .
H34D H 0.364822 0.108802 0.464335 0.140 Uiso 1 1 calc R U . . .
C35C C 0.6272(7) -0.0826(7) 0.2862(8) 0.307(16) Uani 1 1 d D U . . .
H35D H 0.643742 -0.103475 0.284306 0.460 Uiso 1 1 calc R U . . .
H35E H 0.638593 -0.065679 0.300184 0.460 Uiso 1 1 calc R U . . .
H35F H 0.622765 -0.069681 0.268606 0.460 Uiso 1 1 calc R U . . .
C36C C 0.2286(6) 0.4654(7) 0.4727(7) 0.305(15) Uani 1 1 d D U . . .
H36P H 0.224821 0.491114 0.477733 0.457 Uiso 1 1 calc R U . . .
H36O H 0.220884 0.449270 0.487079 0.457 Uiso 1 1 calc R U . . .
H36N H 0.213799 0.459978 0.455291 0.457 Uiso 1 1 calc R U . . .
O1D O 0.8746(4) 0.0566(4) 0.3558(3) 0.197(5) Uani 1 1 d D U . . .
O2D O 0.4721(4) 0.6251(3) 0.3176(4) 0.217(6) Uani 1 1 d D U . . .
N1D N 0.8180(3) 0.1968(3) 0.3330(2) 0.119(3) Uani 1 1 d D U . . .
N2D N 0.7890(2) 0.2621(2) 0.3285(2) 0.108(3) Uani 1 1 d D U . . .
N3D N 0.6374(3) 0.4734(2) 0.32597(19) 0.109(3) Uani 1 1 d D U . . .
N4D N 0.5803(3) 0.5171(2) 0.3183(2) 0.111(3) Uani 1 1 d D U . . .
N5D N 0.7472(3) 0.3636(3) 0.3038(2) 0.126(3) Uani 1 1 d D U . . .
N6D N 0.7233(3) 0.3916(3) 0.2993(2) 0.131(3) Uani 1 1 d D U . . .
C1D C 0.8308(3) 0.1599(3) 0.3380(3) 0.136(4) Uani 1 1 d D U . . .
C2D C 0.8442(4) 0.1500(4) 0.3645(3) 0.168(6) Uani 1 1 d D U . . .
H2D H 0.843425 0.167343 0.378909 0.202 Uiso 1 1 calc R U . . .
C3D C 0.8585(4) 0.1153(4) 0.3704(3) 0.182(6) Uani 1 1 d D U . . .
H3D H 0.867834 0.108731 0.388544 0.219 Uiso 1 1 calc R U . . .
C4D C 0.8589(4) 0.0906(3) 0.3493(3) 0.162(5) Uani 1 1 d D U . . .
C5D C 0.8452(4) 0.0990(3) 0.3233(3) 0.164(6) Uani 1 1 d D U . . .
H5D H 0.845699 0.081302 0.309084 0.197 Uiso 1 1 calc R U . . .
C6D C 0.8304(4) 0.1339(3) 0.3175(3) 0.150(5) Uani 1 1 d D U . . .
H6D H 0.819977 0.139753 0.299465 0.180 Uiso 1 1 calc R U . . .
C7D C 0.8413(3) 0.2236(3) 0.3359(3) 0.135(5) Uani 1 1 d D U . . .
H7D H 0.867205 0.219324 0.339626 0.162 Uiso 1 1 calc R U . . .
C8D C 0.8261(3) 0.2608(3) 0.3333(3) 0.133(4) Uani 1 1 d D U . . .
C9D C 0.8478(3) 0.2924(3) 0.3362(3) 0.159(6) Uani 1 1 d D U . . .
H9D H 0.874064 0.290819 0.339158 0.191 Uiso 1 1 calc R U . . .
C10D C 0.8301(3) 0.3263(3) 0.3346(3) 0.156(6) Uani 1 1 d D U . . .
H10D H 0.844314 0.348237 0.336388 0.187 Uiso 1 1 calc R U . . .
C11D C 0.7919(3) 0.3282(2) 0.3304(2) 0.128(4) Uani 1 1 d D U . . .
C12D C 0.7726(3) 0.2950(2) 0.3275(3) 0.111(4) Uani 1 1 d D U . . .
H12D H 0.746335 0.295896 0.324567 0.134 Uiso 1 1 calc R U . . .
C13D C 0.7701(3) 0.3627(2) 0.3274(2) 0.126(4) Uani 1 1 d D U . . .
C14D C 0.7713(3) 0.3908(3) 0.3471(2) 0.136(4) Uani 1 1 d D U . . .
C15D C 0.7472(3) 0.4205(2) 0.3416(2) 0.136(4) Uani 1 1 d D U . . .
C16D C 0.7226(2) 0.4183(3) 0.3177(2) 0.117(3) Uani 1 1 d D U . . .
C17D C 0.6669(3) 0.4515(3) 0.3302(2) 0.105(3) Uani 1 1 d D U . . .
H17D H 0.671409 0.440003 0.347619 0.126 Uiso 1 1 calc R U . . .
C18D C 0.6915(2) 0.4443(2) 0.3111(2) 0.113(3) Uani 1 1 d D U . . .
C19D C 0.6849(3) 0.4608(3) 0.2854(2) 0.129(4) Uani 1 1 d D U . . .
H19D H 0.700774 0.456130 0.271607 0.155 Uiso 1 1 calc R U . . .
C20D C 0.6548(3) 0.4843(3) 0.2803(2) 0.133(4) Uani 1 1 d D U . . .
H20D H 0.649931 0.496296 0.263095 0.160 Uiso 1 1 calc R U . . .
C21D C 0.6320(3) 0.4897(3) 0.3011(2) 0.125(4) Uani 1 1 d D U . . .
C22D C 0.6002(3) 0.5147(3) 0.2981(3) 0.125(4) Uani 1 1 d D U . . .
H22D H 0.594472 0.528598 0.281798 0.150 Uiso 1 1 calc R U . . .
C23D C 0.5512(3) 0.5434(2) 0.3174(2) 0.110(3) Uani 1 1 d D U . . .
C24D C 0.5151(3) 0.5344(3) 0.3217(2) 0.118(4) Uani 1 1 d D U . . .
H24D H 0.508845 0.509503 0.324612 0.141 Uiso 1 1 calc R U . . .
C25D C 0.4880(3) 0.5615(3) 0.3218(3) 0.142(5) Uani 1 1 d D U . . .
H25D H 0.463271 0.555358 0.324687 0.171 Uiso 1 1 calc R U . . .
C26D C 0.4979(4) 0.5972(3) 0.3176(3) 0.166(6) Uani 1 1 d D U . . .
C27D C 0.5330(3) 0.6070(3) 0.3130(3) 0.154(5) Uani 1 1 d D U . . .
H27D H 0.538826 0.632067 0.310025 0.185 Uiso 1 1 calc R U . . .
C28D C 0.5599(3) 0.5802(3) 0.3128(3) 0.127(4) Uani 1 1 d D U . . .
H28D H 0.584364 0.586807 0.309424 0.152 Uiso 1 1 calc R U . . .
C29D C 0.7945(5) 0.3876(5) 0.3744(3) 0.192(7) Uani 1 1 d D U . . .
H29E H 0.797877 0.361247 0.379008 0.230 Uiso 1 1 calc R U . . .
H29F H 0.780785 0.398969 0.388681 0.230 Uiso 1 1 calc R U . . .
C30D C 0.8327(5) 0.4058(5) 0.3753(5) 0.242(10) Uani 1 1 d D U . . .
H30E H 0.843790 0.400139 0.358100 0.290 Uiso 1 1 calc R U . . .
H30F H 0.849227 0.395559 0.390792 0.290 Uiso 1 1 calc R U . . .
C31D C 0.8298(7) 0.4483(5) 0.3786(6) 0.270(10) Uani 1 1 d D U . . .
H31E H 0.853851 0.458536 0.386444 0.324 Uiso 1 1 calc R U . . .
H31F H 0.810842 0.454362 0.391088 0.324 Uiso 1 1 calc R U . . .
C32D C 0.8184(6) 0.4647(6) 0.3492(6) 0.253(9) Uani 1 1 d D U . . .
H32E H 0.836175 0.484191 0.345291 0.304 Uiso 1 1 calc R U . . .
H32F H 0.819311 0.445159 0.335244 0.304 Uiso 1 1 calc R U . . .
C33D C 0.7793(5) 0.4808(5) 0.3476(5) 0.226(9) Uani 1 1 d D U . . .
H33E H 0.770636 0.486313 0.328228 0.272 Uiso 1 1 calc R U . . .
H33F H 0.780034 0.504198 0.357960 0.272 Uiso 1 1 calc R U . . .
C34D C 0.7513(5) 0.4547(3) 0.3593(3) 0.185(6) Uani 1 1 d D U . . .
H34E H 0.760214 0.447950 0.378377 0.223 Uiso 1 1 calc R U . . .
H34F H 0.727029 0.467090 0.359286 0.223 Uiso 1 1 calc R U . . .
C35D C 0.8747(7) 0.0291(5) 0.3359(4) 0.214(9) Uani 1 1 d D U . . .
H35G H 0.851354 0.015379 0.334848 0.320 Uiso 1 1 calc R U . . .
H35H H 0.895454 0.012253 0.340761 0.320 Uiso 1 1 calc R U . . .
H35I H 0.877435 0.040309 0.318007 0.320 Uiso 1 1 calc R U . . .
C36D C 0.4361(6) 0.6150(7) 0.3243(8) 0.280(15) Uani 1 1 d D U . . .
H36G H 0.417222 0.627506 0.311868 0.421 Uiso 1 1 calc R U . . .
H36H H 0.433334 0.622292 0.343285 0.421 Uiso 1 1 calc R U . . .
H36I H 0.432903 0.588356 0.322474 0.421 Uiso 1 1 calc R U . . .
O1E O 0.7650(4) 0.5838(6) 0.3654(4) 0.136(4) Uiso 0.543(9) 1 d D U P A 1
C1E C 0.6601(3) 0.5422(5) 0.3647(4) 0.133(4) Uiso 0.543(9) 1 d D U P A 1
C2E C 0.6734(5) 0.5505(6) 0.3401(4) 0.134(4) Uiso 0.543(9) 1 d D U P A 1
H2E H 0.658328 0.546957 0.323250 0.161 Uiso 0.543(9) 1 calc R U P A 1
C3E C 0.7092(5) 0.5643(6) 0.3402(3) 0.135(4) Uiso 0.543(9) 1 d D U P A 1
H3E H 0.719133 0.570344 0.323560 0.162 Uiso 0.543(9) 1 calc R U P A 1
C4E C 0.7294(4) 0.5688(5) 0.3648(4) 0.134(4) Uiso 0.543(9) 1 d D U P A 1
C5E C 0.7176(5) 0.5601(6) 0.3894(4) 0.139(5) Uiso 0.543(9) 1 d D U P A 1
H5E H 0.733182 0.563428 0.406016 0.167 Uiso 0.543(9) 1 calc R U P A 1
C6E C 0.6818(5) 0.5461(6) 0.3895(4) 0.137(5) Uiso 0.543(9) 1 d D U P A 1
H6E H 0.672524 0.539490 0.406252 0.165 Uiso 0.543(9) 1 calc R U P A 1
C35E C 0.7778(9) 0.5916(10) 0.3397(5) 0.135(7) Uiso 0.543(9) 1 d D U P A 1
H3XX H 0.760758 0.580980 0.324987 0.202 Uiso 0.543(9) 1 calc R U P A 1
H3YY H 0.802564 0.580984 0.339090 0.202 Uiso 0.543(9) 1 calc R U P A 1
H3ZZ H 0.779090 0.618304 0.337186 0.202 Uiso 0.543(9) 1 calc R U P A 1
O1J O 0.7705(6) 0.5885(7) 0.3501(6) 0.132(4) Uiso 0.457(9) 1 d D U P A 2
C1J C 0.6671(8) 0.5462(9) 0.3593(7) 0.133(4) Uiso 0.457(9) 1 d D U P A 2
C2J C 0.6987(8) 0.5281(8) 0.3699(7) 0.136(4) Uiso 0.457(9) 1 d D U P A 2
H2J H 0.696898 0.505428 0.379316 0.163 Uiso 0.457(9) 1 calc R U P A 2
C3J C 0.7330(7) 0.5431(8) 0.3668(7) 0.137(4) Uiso 0.457(9) 1 d D U P A 2
H3J H 0.755049 0.532501 0.375634 0.164 Uiso 0.457(9) 1 calc R U P A 2
C4J C 0.7344(7) 0.5732(8) 0.3508(7) 0.135(4) Uiso 0.457(9) 1 d D U P A 2
C5J C 0.7044(7) 0.5954(8) 0.3453(7) 0.135(5) Uiso 0.457(9) 1 d D U P A 2
H5J H 0.707287 0.619794 0.339012 0.162 Uiso 0.457(9) 1 calc R U P A 2
C6J C 0.6687(7) 0.5818(8) 0.3492(7) 0.137(5) Uiso 0.457(9) 1 d D U P A 2
H6J H 0.646973 0.596272 0.345040 0.164 Uiso 0.457(9) 1 calc R U P A 2
C35J C 0.7744(11) 0.6167(10) 0.3309(7) 0.148(9) Uiso 0.457(9) 1 d D U P A 2
H3UU H 0.774874 0.605899 0.312594 0.222 Uiso 0.457(9) 1 calc R U P A 2
H3VV H 0.797574 0.629952 0.335977 0.222 Uiso 0.457(9) 1 calc R U P A 2
H3WW H 0.753462 0.633704 0.330743 0.222 Uiso 0.457(9) 1 calc R U P A 2
O2E O 0.1840(3) 0.1975(4) 0.3733(4) 0.214(6) Uani 1 1 d D U . . .
N1E N 0.6235(3) 0.5302(3) 0.3663(2) 0.128(4) Uani 1 1 d D U . . .
N2E N 0.5597(3) 0.5021(2) 0.37248(19) 0.111(3) Uani 1 1 d D U . . .
N3E N 0.3429(2) 0.3569(2) 0.38694(18) 0.096(3) Uani 1 1 d D U . . .
N4E N 0.2917(2) 0.3066(2) 0.3763(2) 0.100(3) Uani 1 1 d D U . . .
N5E N 0.4518(3) 0.4676(2) 0.36488(19) 0.102(3) Uani 1 1 d D U . . .
N6E N 0.4212(3) 0.4465(2) 0.36241(19) 0.104(3) Uani 1 1 d D U . . .
C7E C 0.6023(3) 0.5513(3) 0.3789(3) 0.128(4) Uani 1 1 d D U . . .
H7E H 0.610003 0.575022 0.385292 0.154 Uiso 1 1 calc R U . . .
C8E C 0.5657(3) 0.5364(2) 0.3827(2) 0.124(4) Uani 1 1 d D U . . .
C9E C 0.5393(3) 0.5553(3) 0.3953(3) 0.140(5) Uani 1 1 d D U . . .
H9E H 0.544303 0.579424 0.402264 0.168 Uiso 1 1 calc R U . . .
C10E C 0.5054(3) 0.5389(3) 0.3979(3) 0.146(5) Uani 1 1 d D U . . .
H10E H 0.486811 0.551748 0.406311 0.175 Uiso 1 1 calc R U . . .
C11E C 0.4987(2) 0.5034(3) 0.3880(2) 0.115(3) Uani 1 1 d D U . . .
C12E C 0.5273(3) 0.4861(3) 0.3758(2) 0.108(3) Uani 1 1 d D U . . .
H12E H 0.523483 0.461590 0.369449 0.129 Uiso 1 1 calc R U . . .
C13E C 0.4632(2) 0.4832(3) 0.3890(2) 0.108(3) Uani 1 1 d D U . . .
C14E C 0.4440(3) 0.4802(3) 0.41230(19) 0.128(4) Uani 1 1 d D U . . .
C15E C 0.4119(3) 0.4584(3) 0.40957(18) 0.112(3) Uani 1 1 d D U . . .
C16E C 0.4028(2) 0.4411(2) 0.38431(19) 0.101(3) Uani 1 1 d D U . . .
C17E C 0.3701(3) 0.3818(2) 0.3922(2) 0.094(3) Uani 1 1 d D U . . .
H17E H 0.389604 0.376197 0.406046 0.113 Uiso 1 1 calc R U . . .
C18E C 0.3712(2) 0.4151(2) 0.3786(2) 0.104(3) Uani 1 1 d D U . . .
C19E C 0.3424(3) 0.4229(3) 0.3584(2) 0.119(4) Uani 1 1 d D U . . .
H19E H 0.342289 0.445326 0.348555 0.142 Uiso 1 1 calc R U . . .
C20E C 0.3139(3) 0.3979(3) 0.3527(2) 0.126(4) Uani 1 1 d D U . . .
H20E H 0.294062 0.402894 0.339038 0.151 Uiso 1 1 calc R U . . .
C21E C 0.3150(3) 0.3652(2) 0.3675(2) 0.110(3) Uani 1 1 d D U . . .
C22E C 0.2868(3) 0.3364(3) 0.3628(3) 0.119(4) Uani 1 1 d D U . . .
H22E H 0.265529 0.339843 0.349967 0.143 Uiso 1 1 calc R U . . .
C23E C 0.2640(2) 0.2788(3) 0.3743(2) 0.111(3) Uani 1 1 d D U . . .
C24E C 0.2721(3) 0.2429(3) 0.3671(3) 0.120(4) Uani 1 1 d D U . . .
H24E H 0.296063 0.237073 0.362261 0.144 Uiso 1 1 calc R U . . .
C25E C 0.2454(3) 0.2156(3) 0.3668(3) 0.146(5) Uani 1 1 d D U . . .
H25E H 0.250988 0.191019 0.362131 0.176 Uiso 1 1 calc R U . . .
C26E C 0.2110(3) 0.2245(4) 0.3735(3) 0.172(6) Uani 1 1 d D U . . .
C27E C 0.2019(3) 0.2594(4) 0.3802(3) 0.161(6) Uani 1 1 d D U . . .
H27E H 0.177533 0.264828 0.384546 0.193 Uiso 1 1 calc R U . . .
C28E C 0.2284(3) 0.2868(3) 0.3807(3) 0.141(5) Uani 1 1 d D U . . .
H28E H 0.222234 0.311208 0.385422 0.169 Uiso 1 1 calc R U . . .
C29E C 0.4553(5) 0.5001(4) 0.4389(3) 0.167(6) Uani 1 1 d D U . . .
H29G H 0.482392 0.504461 0.440385 0.200 Uiso 1 1 calc R U . . .
H29H H 0.450282 0.483927 0.454354 0.200 Uiso 1 1 calc R U . . .
C30E C 0.4358(6) 0.5373(5) 0.4423(5) 0.207(7) Uani 1 1 d D U . . .
H30G H 0.450309 0.551076 0.457194 0.248 Uiso 1 1 calc R U . . .
H30H H 0.436774 0.551465 0.425188 0.248 Uiso 1 1 calc R U . . .
C31E C 0.3955(6) 0.5361(6) 0.4488(5) 0.202(7) Uani 1 1 d D U . . .
H31G H 0.393583 0.518862 0.464216 0.242 Uiso 1 1 calc R U . . .
H31H H 0.388463 0.560807 0.454931 0.242 Uiso 1 1 calc R U . . .
C32E C 0.3687(6) 0.5247(5) 0.4254(5) 0.192(7) Uani 1 1 d D U . . .
H32G H 0.380301 0.527040 0.408132 0.231 Uiso 1 1 calc R U . . .
H32H H 0.346816 0.541141 0.424297 0.231 Uiso 1 1 calc R U . . .
C33E C 0.3558(5) 0.4839(4) 0.4289(4) 0.169(6) Uani 1 1 d D U . . .
H33G H 0.341450 0.482544 0.444995 0.202 Uiso 1 1 calc R U . . .
H33H H 0.338868 0.476983 0.412519 0.202 Uiso 1 1 calc R U . . .
C34E C 0.3874(4) 0.4555(4) 0.4326(3) 0.135(4) Uani 1 1 d D U . . .
H34G H 0.402427 0.459839 0.450402 0.162 Uiso 1 1 calc R U . . .
H34H H 0.376876 0.430452 0.432962 0.162 Uiso 1 1 calc R U . . .
C36E C 0.1906(15) 0.1601(7) 0.3655(12) 0.26(3) Uiso 0.52(4) 1 d D U P B 1
H6Z H 0.180532 0.156234 0.346408 0.391 Uiso 0.52(4) 1 calc R U P B 1
H6Y H 0.178542 0.143295 0.377435 0.391 Uiso 0.52(4) 1 calc R U P B 1
H6X H 0.217368 0.155326 0.367409 0.391 Uiso 0.52(4) 1 calc R U P B 1
C36J C 0.1469(9) 0.2057(17) 0.3800(15) 0.30(3) Uiso 0.48(4) 1 d D U P B 2
H36U H 0.130867 0.210932 0.363035 0.456 Uiso 0.48(4) 1 calc R U P B 2
H36V H 0.147549 0.227191 0.392065 0.456 Uiso 0.48(4) 1 calc R U P B 2
H36W H 0.137045 0.184539 0.389238 0.456 Uiso 0.48(4) 1 calc R U P B 2
O1F O 0.4133(7) 0.3390(7) 0.5377(3) 0.320(10) Uiso 1 1 d D U . . .
O2F O 0.1748(6) 0.1717(8) 0.0448(4) 0.313(10) Uiso 1 1 d D U . . .
N1F N 0.3872(2) 0.3081(2) 0.42682(16) 0.092(2) Uani 1 1 d D U . . .
N2F N 0.37332(19) 0.2909(2) 0.37541(15) 0.080(2) Uani 1 1 d D U . . .
N3F N 0.2861(2) 0.2312(2) 0.19080(16) 0.086(2) Uani 1 1 d D U . . .
N4F N 0.2518(3) 0.2110(3) 0.1438(2) 0.117(3) Uani 1 1 d D U . . .
C1F C 0.3932(3) 0.3169(3) 0.45521(18) 0.115(4) Uani 1 1 d D U . . .
C2F C 0.4160(4) 0.3463(4) 0.4639(2) 0.160(6) Uani 1 1 d D U . . .
H2F H 0.427503 0.360460 0.450937 0.191 Uiso 1 1 calc R U . . .
C3F C 0.4218(5) 0.3549(5) 0.4916(3) 0.206(8) Uani 1 1 d D U . . .
H3F H 0.437159 0.374955 0.497823 0.247 Uiso 1 1 calc R U . . .
C4F C 0.4048(5) 0.3337(5) 0.5096(3) 0.216(8) Uani 1 1 d D U . . .
C5F C 0.3816(5) 0.3049(5) 0.5020(3) 0.213(8) Uani 1 1 d D U . . .
H5F H 0.369847 0.291057 0.515088 0.255 Uiso 1 1 calc R U . . .
C6F C 0.3761(4) 0.2969(4) 0.4742(3) 0.170(6) Uani 1 1 d D U . . .
H6F H 0.360107 0.277222 0.468091 0.204 Uiso 1 1 calc R U . . .
C7F C 0.4156(3) 0.3006(3) 0.41435(17) 0.100(3) Uani 1 1 d D U . . .
H7F H 0.439891 0.300721 0.423762 0.120 Uiso 1 1 calc R U . . .
C8F C 0.4094(2) 0.2918(2) 0.38505(16) 0.086(3) Uani 1 1 d D U . . .
C9F C 0.4377(2) 0.2858(3) 0.36886(18) 0.090(3) Uani 1 1 d D U . . .
H9F H 0.462800 0.286758 0.376616 0.107 Uiso 1 1 calc R U . . .
C10F C 0.4292(2) 0.2784(3) 0.34120(18) 0.087(3) Uani 1 1 d D U . . .
H10F H 0.448313 0.274190 0.329674 0.105 Uiso 1 1 calc R U . . .
C11F C 0.3920(2) 0.2772(2) 0.33067(13) 0.093(3) Uani 1 1 d D U . . .
C12F C 0.3659(2) 0.2837(3) 0.34892(17) 0.088(3) Uani 1 1 d D U . . .
H12F H 0.340505 0.282928 0.341790 0.106 Uiso 1 1 calc R U . . .
C17F C 0.3023(2) 0.2407(3) 0.21551(19) 0.086(3) Uani 1 1 d D U . . .
H17F H 0.287216 0.242833 0.230183 0.104 Uiso 1 1 calc R U . . .
C18F C 0.3403(2) 0.2477(2) 0.22088(13) 0.088(3) Uani 1 1 d D U . . .
C19F C 0.3618(2) 0.2450(3) 0.19936(16) 0.093(3) Uani 1 1 d D U . . .
H19F H 0.387721 0.249497 0.202300 0.112 Uiso 1 1 calc R U . . .
C20F C 0.3455(2) 0.2357(3) 0.17330(18) 0.105(3) Uani 1 1 d D U . . .
H20F H 0.359780 0.234115 0.158163 0.126 Uiso 1 1 calc R U . . .
C21F C 0.3075(2) 0.2288(3) 0.17010(17) 0.097(3) Uani 1 1 d D U . . .
C22F C 0.2870(3) 0.2184(3) 0.1438(2) 0.109(4) Uani 1 1 d D U . . .
H22F H 0.298820 0.217243 0.127375 0.131 Uiso 1 1 calc R U . . .
C23F C 0.2331(3) 0.2008(4) 0.1179(2) 0.140(5) Uani 1 1 d D U . . .
C24F C 0.2425(4) 0.1690(4) 0.1044(3) 0.170(6) Uani 1 1 d D U . . .
H24F H 0.262894 0.154428 0.111786 0.204 Uiso 1 1 calc R U . . .
C25F C 0.2222(5) 0.1587(5) 0.0801(3) 0.198(8) Uani 1 1 d D U . . .
H25F H 0.227747 0.136764 0.070875 0.237 Uiso 1 1 calc DR U . . .
C26F C 0.1939(5) 0.1812(5) 0.0700(3) 0.243(9) Uani 1 1 d D U . . .
C27F C 0.1843(5) 0.2130(5) 0.0819(3) 0.240(10) Uani 1 1 d D U . . .
H27F H 0.164738 0.227916 0.073773 0.287 Uiso 1 1 calc R U . . .
C28F C 0.2044(4) 0.2228(4) 0.1066(3) 0.170(7) Uiso 1 1 d D U . . .
H28F H 0.198286 0.244731 0.115758 0.205 Uiso 1 1 calc R U . . .
C35F C 0.410(2) 0.3758(10) 0.5476(13) 0.55(4) Uiso 1 1 d D U . . .
H35J H 0.431306 0.389803 0.542537 0.820 Uiso 1 1 d R U . . .
H35K H 0.410117 0.375575 0.567582 0.820 Uiso 1 1 d R U . . .
H35L H 0.387041 0.387182 0.539286 0.820 Uiso 1 1 d R U . . .
C36F C 0.163(3) 0.194(3) 0.0217(16) 0.39(6) Uiso 0.40(5) 1 d D U P C 1
H36Z H 0.150313 0.178754 0.007207 0.591 Uiso 0.40(5) 1 calc R U P C 1
H36X H 0.146106 0.213023 0.027125 0.591 Uiso 0.40(5) 1 calc R U P C 1
H36Y H 0.184682 0.205697 0.014926 0.591 Uiso 0.40(5) 1 calc R U P C 1
C36K C 0.1756(10) 0.1335(11) 0.0385(13) 0.36(4) Uiso 0.60(5) 1 d D U P C 2
H36D H 0.193978 0.128173 0.025772 0.547 Uiso 0.60(5) 1 d DR U P C 2
H36E H 0.151346 0.124083 0.030955 0.547 Uiso 0.60(5) 1 d DR U P C 2
H36F H 0.182990 0.121634 0.056193 0.547 Uiso 0.60(5) 1 d DR U P C 2
N5F N 0.3575(4) 0.2861(4) 0.2887(3) 0.099(3) Uiso 0.5 1 d D U P D 1
N6F N 0.3453(4) 0.2798(4) 0.2627(3) 0.100(3) Uiso 0.5 1 d D U P D 1
C13F C 0.3809(4) 0.2636(4) 0.30253(19) 0.098(3) Uiso 0.5 1 d D U P D 1
C14F C 0.3948(4) 0.2317(3) 0.2906(2) 0.100(3) Uiso 0.5 1 d D U P D 1
C15F C 0.3825(4) 0.2252(4) 0.2629(2) 0.100(3) Uiso 0.5 1 d D U P D 1
C16F C 0.3572(4) 0.2508(4) 0.24974(18) 0.099(3) Uiso 0.5 1 d D U P D 1
C29F C 0.4215(5) 0.2052(5) 0.3061(4) 0.110(4) Uiso 0.5 1 d D U P D 1
H29W H 0.434910 0.218425 0.321789 0.132 Uiso 0.5 1 calc R U P D 1
H29Q H 0.440025 0.197420 0.293814 0.132 Uiso 0.5 1 calc R U P D 1
C30F C 0.4035(7) 0.1707(6) 0.3171(5) 0.116(5) Uiso 0.5 1 d D U P D 1
H30Z H 0.422121 0.158785 0.330445 0.140 Uiso 0.5 1 calc R U P D 1
H30Y H 0.382897 0.178827 0.327365 0.140 Uiso 0.5 1 calc R U P D 1
C31F C 0.3884(8) 0.1415(7) 0.2968(5) 0.127(5) Uiso 0.5 1 d D U P D 1
H31Z H 0.409197 0.133164 0.286716 0.152 Uiso 0.5 1 calc R U P D 1
H31Y H 0.380951 0.120195 0.307533 0.152 Uiso 0.5 1 calc R U P D 1
C32F C 0.3567(7) 0.1503(8) 0.2759(5) 0.129(5) Uiso 0.5 1 d D U P D 1
H32Z H 0.342721 0.171182 0.282722 0.154 Uiso 0.5 1 calc R U P D 1
H32Y H 0.339763 0.128856 0.274103 0.154 Uiso 0.5 1 calc R U P D 1
C33F C 0.3676(9) 0.1601(7) 0.2475(5) 0.122(5) Uiso 0.5 1 d D U P D 1
H33Z H 0.345193 0.167413 0.235482 0.147 Uiso 0.5 1 calc R U P D 1
H33Y H 0.378189 0.138058 0.239314 0.147 Uiso 0.5 1 calc R U P D 1
C34F C 0.3962(6) 0.1916(4) 0.2486(4) 0.112(4) Uiso 0.5 1 d D U P D 1
H34Z H 0.419843 0.183179 0.258611 0.135 Uiso 0.5 1 calc R U P D 1
H34Y H 0.401064 0.198300 0.229761 0.135 Uiso 0.5 1 calc R U P D 1
N5I N 0.3559(4) 0.2479(4) 0.29437(19) 0.099(3) Uiso 0.5 1 d D U P D 2
N6I N 0.3432(4) 0.2423(4) 0.2686(2) 0.100(3) Uiso 0.5 1 d D U P D 2
C13I C 0.3799(4) 0.2746(4) 0.30075(15) 0.099(3) Uiso 0.5 1 d D U P D 2
C14I C 0.3924(4) 0.2983(3) 0.28083(18) 0.101(3) Uiso 0.5 1 d D U P D 2
C15I C 0.3788(4) 0.2919(3) 0.2533(2) 0.100(3) Uiso 0.5 1 d D U P D 2
C16I C 0.3551(3) 0.2616(3) 0.24833(14) 0.099(3) Uiso 0.5 1 d D U P D 2
C29I C 0.4173(5) 0.3310(4) 0.2883(4) 0.115(4) Uiso 0.5 1 d D U P D 2
H29U H 0.430132 0.337580 0.272119 0.138 Uiso 0.5 1 calc R U P D 2
H29V H 0.436413 0.323499 0.303112 0.138 Uiso 0.5 1 calc R U P D 2
C30I C 0.3975(8) 0.3653(7) 0.2977(6) 0.125(5) Uiso 0.5 1 d D U P D 2
H30X H 0.386111 0.359417 0.314658 0.150 Uiso 0.5 1 calc R U P D 2
H30W H 0.416080 0.384932 0.302123 0.150 Uiso 0.5 1 calc R U P D 2
C31I C 0.3682(8) 0.3791(9) 0.2765(5) 0.130(5) Uiso 0.5 1 d D U P D 2
H31W H 0.346304 0.363275 0.277705 0.156 Uiso 0.5 1 calc R U P D 2
H31X H 0.361340 0.403900 0.282626 0.156 Uiso 0.5 1 calc R U P D 2
C32I C 0.3727(9) 0.3825(7) 0.2472(5) 0.127(5) Uiso 0.5 1 d D U P D 2
H3X H 0.399078 0.388239 0.245821 0.153 Uiso 0.5 1 calc R U P D 2
H3W H 0.358285 0.404355 0.240381 0.153 Uiso 0.5 1 calc R U P D 2
C33I C 0.3621(7) 0.3513(6) 0.2271(5) 0.119(5) Uiso 0.5 1 d D U P D 2
H33W H 0.362349 0.360647 0.208148 0.143 Uiso 0.5 1 calc R U P D 2
H33X H 0.336572 0.343202 0.229336 0.143 Uiso 0.5 1 calc R U P D 2
C34I C 0.3882(6) 0.3180(5) 0.2310(3) 0.110(4) Uiso 0.5 1 d D U P D 2
H34X H 0.387234 0.304364 0.213458 0.132 Uiso 0.5 1 calc R U P D 2
H34W H 0.413860 0.326931 0.235476 0.132 Uiso 0.5 1 calc R U P D 2
O1G O 0.7345(5) 0.4799(5) 0.4619(4) 0.265(8) Uani 1 1 d D U . . .
N1G N 0.6192(3) 0.4498(3) 0.3802(2) 0.130(4) Uani 1 1 d D U . . .
N2G N 0.5726(2) 0.4392(2) 0.33606(16) 0.095(3) Uani 1 1 d D U . . .
C1G C 0.6469(4) 0.4563(3) 0.4028(2) 0.163(6) Uani 1 1 d D U . . .
C2G C 0.6436(5) 0.4835(4) 0.4221(3) 0.225(9) Uani 1 1 d D U . . .
H2G H 0.621589 0.497809 0.421289 0.270 Uiso 1 1 calc R U . . .
C3G C 0.6723(5) 0.4900(5) 0.4426(3) 0.259(10) Uani 1 1 d D U . . .
H3G H 0.669690 0.508449 0.455997 0.311 Uiso 1 1 calc R U . . .
C4G C 0.7041(5) 0.4699(5) 0.4435(3) 0.248(9) Uani 1 1 d D U . . .
C5G C 0.7079(4) 0.4416(4) 0.4258(3) 0.204(8) Uani 1 1 d D U . . .
H5G H 0.729636 0.426806 0.427358 0.245 Uiso 1 1 calc DR U . . .
C6G C 0.6794(4) 0.4351(4) 0.4055(3) 0.168(6) Uani 1 1 d D U . . .
H6G H 0.681834 0.415683 0.392836 0.202 Uiso 1 1 calc R U . . .
C7G C 0.6066(4) 0.4167(3) 0.3764(2) 0.130(5) Uani 1 1 d D U . . .
H7G H 0.613493 0.397803 0.389284 0.156 Uiso 1 1 calc R U . . .
C8G C 0.5812(3) 0.4092(2) 0.35168(18) 0.115(4) Uani 1 1 d D U . . .
C9G C 0.5685(3) 0.3743(3) 0.3441(2) 0.116(4) Uani 1 1 d D U . . .
H9G H 0.574047 0.353946 0.356019 0.139 Uiso 1 1 calc R U . . .
C10G C 0.5475(3) 0.3694(2) 0.31909(17) 0.101(3) Uani 1 1 d D U . . .
H10G H 0.539267 0.345584 0.313319 0.121 Uiso 1 1 calc R U . . .
C11G C 0.5389(2) 0.3997(2) 0.30265(12) 0.092(3) Uani 1 1 d D U . . .
C12G C 0.5524(3) 0.4336(2) 0.31220(18) 0.094(3) Uani 1 1 d D U . . .
H12G H 0.546814 0.454375 0.300775 0.112 Uiso 1 1 calc R U . . .
N5G N 0.4915(3) 0.4158(4) 0.2690(2) 0.092(5) Uiso 0.5 1 d D U P E -3
N6G N 0.4735(3) 0.4156(4) 0.24386(18) 0.096(5) Uiso 0.5 1 d D U P E -3
C13G C 0.5229(3) 0.3968(4) 0.27362(15) 0.096(8) Uiso 0.5 1 d D U P E -3
C14G C 0.5387(3) 0.3771(4) 0.25304(17) 0.103(7) Uiso 0.5 1 d D U P E -3
C15G C 0.5198(3) 0.3777(4) 0.22652(17) 0.080(6) Uiso 0.5 1 d D U P E -3
C16G C 0.4861(3) 0.3972(3) 0.22321(16) 0.084(8) Uiso 0.5 1 d D U P E -3
C29G C 0.5743(4) 0.3557(5) 0.2584(4) 0.119(8) Uiso 0.5 1 d D U P E -3
H29O H 0.575524 0.337232 0.243663 0.143 Uiso 0.5 1 calc R U P E -3
H29P H 0.574185 0.342242 0.275974 0.143 Uiso 0.5 1 calc R U P E -3
C30G C 0.6091(6) 0.3801(8) 0.2598(5) 0.120(9) Uiso 0.5 1 d D U P E -3
H30I H 0.608510 0.397749 0.275112 0.144 Uiso 0.5 1 calc R U P E -3
H30J H 0.631356 0.364515 0.263671 0.144 Uiso 0.5 1 calc R U P E -3
C31G C 0.6120(9) 0.4012(8) 0.2335(5) 0.138(10) Uiso 0.5 1 d D U P E -3
H31I H 0.594621 0.422146 0.233498 0.165 Uiso 0.5 1 calc R U P E -3
H31J H 0.637290 0.411786 0.234820 0.165 Uiso 0.5 1 calc R U P E -3
C32G C 0.6054(8) 0.3834(11) 0.2060(6) 0.158(13) Uiso 0.5 1 d D U P E -3
H32U H 0.614082 0.357679 0.208271 0.190 Uiso 0.5 1 calc R U P E -3
H32V H 0.621833 0.395707 0.193987 0.190 Uiso 0.5 1 calc R U P E -3
C33G C 0.5667(6) 0.3821(8) 0.1902(5) 0.129(9) Uiso 0.5 1 d D U P E -3
H33U H 0.569013 0.372007 0.171730 0.155 Uiso 0.5 1 calc R U P E -3
H33V H 0.557352 0.407552 0.187865 0.155 Uiso 0.5 1 calc R U P E -3
C34G C 0.5374(5) 0.3592(5) 0.2034(3) 0.112(8) Uiso 0.5 1 d D U P E -3
H34U H 0.517555 0.352484 0.188893 0.135 Uiso 0.5 1 calc R U P E -3
H34V H 0.549227 0.336114 0.210532 0.135 Uiso 0.5 1 calc R U P E -3
C35G C 0.7700(7) 0.4610(8) 0.4636(6) 0.260(13) Uiso 1 1 d D U . . .
H35A H 0.781408 0.464967 0.446606 0.391 Uiso 1 1 calc DR U . . .
H35B H 0.766140 0.434649 0.466254 0.391 Uiso 1 1 calc R U . . .
H35C H 0.786236 0.470756 0.479156 0.391 Uiso 1 1 calc R U . . .
O1H O 0.5136(3) 0.0454(3) 0.51251(16) 0.137(3) Uani 1 1 d D U . . .
N1H N 0.5176(2) 0.0706(2) 0.40094(14) 0.082(2) Uani 1 1 d D U . . .
N2H N 0.5148(2) 0.07907(18) 0.34807(14) 0.075(2) Uani 1 1 d D U . . .
C1H C 0.5164(3) 0.0647(2) 0.42960(15) 0.083(3) Uani 1 1 d D U . . .
C2H C 0.5377(3) 0.0372(3) 0.44323(18) 0.102(3) Uani 1 1 d D U . . .
H2H H 0.553121 0.022054 0.433392 0.122 Uiso 1 1 calc R U . . .
C3H C 0.5365(3) 0.0318(3) 0.47118(18) 0.110(4) Uani 1 1 d D U . . .
H3H H 0.551645 0.013599 0.480654 0.132 Uiso 1 1 calc R U . . .
C4H C 0.5134(3) 0.0530(3) 0.48495(18) 0.109(4) Uani 1 1 d D U . . .
C5H C 0.4913(3) 0.0797(3) 0.47197(17) 0.097(3) Uani 1 1 d D U . . .
H5H H 0.475278 0.093931 0.481864 0.116 Uiso 1 1 calc R U . . .
C6H C 0.4929(3) 0.0855(3) 0.44412(17) 0.092(3) Uani 1 1 d D U . . .
H6H H 0.477754 0.103849 0.434881 0.110 Uiso 1 1 calc R U . . .
C7H C 0.5237(3) 0.1037(3) 0.39283(16) 0.090(3) Uani 1 1 d D U . . .
H7H H 0.529312 0.123086 0.405538 0.108 Uiso 1 1 calc R U . . .
C8H C 0.5214(3) 0.1099(2) 0.36318(15) 0.084(3) Uani 1 1 d D U . . .
C9H C 0.5246(3) 0.1447(2) 0.35200(16) 0.091(3) Uani 1 1 d D U . . .
H9H H 0.529545 0.165558 0.363452 0.109 Uiso 1 1 calc R U . . .
C10H C 0.5205(3) 0.1481(2) 0.32373(15) 0.088(3) Uani 1 1 d D U . . .
H10H H 0.522902 0.171427 0.315367 0.105 Uiso 1 1 calc R U . . .
C11H C 0.5128(2) 0.1171(2) 0.30780(11) 0.081(3) Uani 1 1 d D U . . .
C12H C 0.5105(3) 0.0832(2) 0.32096(15) 0.076(3) Uani 1 1 d D U . . .
H12H H 0.505527 0.061895 0.309929 0.091 Uiso 1 1 calc R U . . .
C35H C 0.4931(5) 0.0686(5) 0.5286(3) 0.153(6) Uani 1 1 d D U . . .
H35M H 0.497661 0.094345 0.524088 0.229 Uiso 1 1 calc R U . . .
H35N H 0.500909 0.064351 0.548108 0.229 Uiso 1 1 calc R U . . .
H35O H 0.466648 0.063173 0.524760 0.229 Uiso 1 1 calc R U . . .
N5H N 0.4753(4) 0.1268(6) 0.2650(2) 0.136(9) Uiso 0.5 1 d D U P F -4
N6H N 0.4692(4) 0.1270(6) 0.2372(2) 0.144(9) Uiso 0.5 1 d D U P F -4
C13H C 0.5085(4) 0.1184(4) 0.27734(14) 0.082(11) Uiso 0.5 1 d D U P F -4
C14H C 0.5389(4) 0.1107(5) 0.2629(2) 0.119(9) Uiso 0.5 1 d D U P F -4
C15H C 0.5328(4) 0.1113(5) 0.2344(2) 0.122(10) Uiso 0.5 1 d D U P F -4
C16H C 0.4967(4) 0.1192(4) 0.22243(14) 0.096(13) Uiso 0.5 1 d D U P F -4
C29H C 0.5778(5) 0.1055(7) 0.2767(5) 0.174(13) Uiso 0.5 1 d D U P F -4
H29K H 0.590709 0.087203 0.266148 0.208 Uiso 0.5 1 calc R U P F -4
H29L H 0.576252 0.095216 0.295266 0.208 Uiso 0.5 1 calc R U P F -4
C31H C 0.6152(10) 0.1563(12) 0.2537(7) 0.195(17) Uiso 0.5 1 d D U P F -4
H31T H 0.629391 0.136609 0.245556 0.234 Uiso 0.5 1 calc R U P F -4
H31S H 0.633098 0.176122 0.259464 0.234 Uiso 0.5 1 calc R U P F -4
C33H C 0.5795(9) 0.1438(8) 0.2067(5) 0.135(10) Uiso 0.5 1 d D U P F -4
H33T H 0.560960 0.154179 0.192563 0.163 Uiso 0.5 1 calc R U P F -4
H33S H 0.602606 0.139262 0.198114 0.163 Uiso 0.5 1 calc R U P F -4
C30H C 0.6014(7) 0.1408(7) 0.2795(5) 0.126(9) Uiso 0.5 1 d D U P F -4
H30T H 0.586634 0.160109 0.287523 0.151 Uiso 0.5 1 calc R U P F -4
H30S H 0.623266 0.135890 0.292850 0.151 Uiso 0.5 1 calc R U P F -4
C32H C 0.5874(12) 0.1720(9) 0.2306(7) 0.190(15) Uiso 0.5 1 d D U P F -4
H32W H 0.597538 0.194908 0.223370 0.227 Uiso 0.5 1 calc R U P F -4
H32Q H 0.563874 0.178215 0.238121 0.227 Uiso 0.5 1 calc R U P F -4
C34H C 0.5650(7) 0.1072(7) 0.2172(5) 0.216(16) Uiso 0.5 1 d D U P F -4
H34S H 0.557170 0.091323 0.201293 0.259 Uiso 0.5 1 calc R U P F -4
H34T H 0.585554 0.094613 0.228381 0.259 Uiso 0.5 1 calc R U P F -4
C1U C 0.2025(6) 0.1617(6) 0.4360(4) 0.149(11) Uiso 0.5 1 d G U P G 2
H1U H 0.202176 0.183939 0.425725 0.179 Uiso 0.5 1 calc R U P G 2
C2U C 0.2098(5) 0.1626(4) 0.4644(4) 0.099(7) Uiso 0.5 1 d G U P G 2
H2U H 0.214385 0.185380 0.473550 0.119 Uiso 0.5 1 calc R U P G 2
C3U C 0.2103(5) 0.1301(5) 0.4793(3) 0.114(8) Uiso 0.5 1 d G U P G 2
H3U H 0.215258 0.130686 0.498738 0.137 Uiso 0.5 1 calc R U P G 2
C4U C 0.2036(6) 0.0968(4) 0.4659(5) 0.136(10) Uiso 0.5 1 d G U P G 2
H4U H 0.203922 0.074549 0.476102 0.163 Uiso 0.5 1 calc R U P G 2
C5U C 0.1963(7) 0.0959(6) 0.4375(5) 0.162(12) Uiso 0.5 1 d G U P G 2
H5U H 0.191713 0.073107 0.428277 0.195 Uiso 0.5 1 calc R U P G 2
C6U C 0.1958(7) 0.1284(7) 0.4225(3) 0.196(15) Uiso 0.5 1 d G U P G 2
H6U H 0.190840 0.127802 0.403088 0.236 Uiso 0.5 1 calc R U P G 2
C7U C 0.2303(12) 0.2897(10) 0.3075(7) 0.202(6) Uiso 0.421(10) 1 d G U P H 1
H7U H 0.218668 0.269053 0.314811 0.242 Uiso 0.421(10) 1 calc R U P H 1
C8U C 0.2651(12) 0.2860(9) 0.2983(8) 0.201(6) Uiso 0.421(10) 1 d G U P H 1
H8U H 0.277266 0.262789 0.299405 0.241 Uiso 0.421(10) 1 calc R U P H 1
C9U C 0.2822(8) 0.3161(13) 0.2876(7) 0.202(7) Uiso 0.421(10) 1 d G U P H 1
H9U H 0.305981 0.313606 0.281368 0.243 Uiso 0.421(10) 1 calc R U P H 1
C10U C 0.2644(11) 0.3501(10) 0.2861(7) 0.201(8) Uiso 0.421(10) 1 d G U P H 1
H10U H 0.276098 0.370687 0.278738 0.241 Uiso 0.421(10) 1 calc R U P H 1
C11U C 0.2296(11) 0.3538(9) 0.2952(7) 0.202(8) Uiso 0.421(10) 1 d G U P H 1
H11U H 0.217501 0.376952 0.294144 0.243 Uiso 0.421(10) 1 calc R U P H 1
C12U C 0.2126(8) 0.3236(13) 0.3059(7) 0.202(7) Uiso 0.421(10) 1 d G U P H 1
H12U H 0.188785 0.326135 0.312181 0.243 Uiso 0.421(10) 1 calc R U P H 1
C7V C 0.2286(9) 0.2630(7) 0.3017(6) 0.201(6) Uiso 0.579(10) 1 d G U P H 2
H7V H 0.217605 0.286641 0.302818 0.241 Uiso 0.579(10) 1 calc R U P H 2
C8V C 0.2657(9) 0.2599(8) 0.2973(6) 0.201(6) Uiso 0.579(10) 1 d G U P H 2
H8V H 0.280099 0.281416 0.295495 0.241 Uiso 0.579(10) 1 calc R U P H 2
C9V C 0.2817(6) 0.2254(10) 0.2957(5) 0.201(7) Uiso 0.579(10) 1 d G U P H 2
H9V H 0.307059 0.223286 0.292706 0.242 Uiso 0.579(10) 1 calc R U P H 2
C10V C 0.2606(9) 0.1940(7) 0.2984(5) 0.201(7) Uiso 0.579(10) 1 d G U P H 2
H10V H 0.271526 0.170380 0.297241 0.242 Uiso 0.579(10) 1 calc R U P H 2
C11V C 0.2235(8) 0.1971(8) 0.3027(5) 0.204(7) Uiso 0.579(10) 1 d G U P H 2
H11V H 0.209032 0.175604 0.304564 0.244 Uiso 0.579(10) 1 calc R U P H 2
C12V C 0.2074(6) 0.2316(10) 0.3044(5) 0.204(7) Uiso 0.579(10) 1 d G U P H 2
H12V H 0.182071 0.233734 0.307353 0.244 Uiso 0.579(10) 1 calc R U P H 2
C13U C 0.5404(9) 0.4871(6) 0.2392(6) 0.185(6) Uiso 0.5 1 d G U P I -1
H13U H 0.539541 0.461023 0.238281 0.222 Uiso 0.5 1 calc R U P I -1
C14U C 0.5712(8) 0.5058(9) 0.2317(6) 0.190(6) Uiso 0.5 1 d G U P I -1
H14U H 0.591306 0.492507 0.225507 0.228 Uiso 0.5 1 calc R U P I -1
C15U C 0.5725(7) 0.5439(9) 0.2331(6) 0.189(7) Uiso 0.5 1 d G U P I -1
H15U H 0.593545 0.556722 0.227888 0.227 Uiso 0.5 1 calc R U P I -1
C16U C 0.5431(9) 0.5634(6) 0.2421(6) 0.186(7) Uiso 0.5 1 d G U P I -1
H16U H 0.544018 0.589451 0.243044 0.223 Uiso 0.5 1 calc R U P I -1
C17U C 0.5124(7) 0.5447(8) 0.2497(7) 0.182(7) Uiso 0.5 1 d G U P I -1
H17U H 0.492253 0.557967 0.255818 0.218 Uiso 0.5 1 calc R U P I -1
C18U C 0.5110(7) 0.5065(8) 0.2483(7) 0.180(7) Uiso 0.5 1 d G U P I -1
H18U H 0.490014 0.493753 0.253437 0.217 Uiso 0.5 1 calc R U P I -1
N1S N 0.5875(11) 0.5165(11) 0.2258(8) 0.201(8) Uiso 0.5 1 d D U P J 2
C1S C 0.5719(12) 0.4932(11) 0.2126(9) 0.189(6) Uiso 0.5 1 d D U P J 2
C2S C 0.5474(10) 0.4671(10) 0.1975(7) 0.161(9) Uiso 0.5 1 d D U P J 2
H2SA H 0.545022 0.473350 0.177948 0.241 Uiso 0.5 1 calc R U P J 2
H2SB H 0.522938 0.468101 0.204303 0.241 Uiso 0.5 1 calc R U P J 2
H2SC H 0.557614 0.442288 0.200100 0.241 Uiso 0.5 1 calc R U P J 2
P1 P 0.5022(3) 0.3687(2) 0.4061(2) 0.148(2) Uani 0.505(8) 1 d D U P K 1
F1 F 0.4583(3) 0.3714(4) 0.3976(4) 0.158(4) Uani 0.505(8) 1 d D U P K 1
F2 F 0.5463(3) 0.3629(4) 0.4096(5) 0.156(4) Uani 0.505(8) 1 d D U P K 1
F3 F 0.4967(4) 0.3285(3) 0.4187(3) 0.149(3) Uani 0.505(8) 1 d D U P K 1
F4 F 0.5026(5) 0.3509(4) 0.3762(3) 0.151(3) Uani 0.505(8) 1 d D U P K 1
F5 F 0.5075(4) 0.4088(3) 0.3934(3) 0.161(3) Uani 0.505(8) 1 d D U P K 1
F6 F 0.5049(6) 0.3860(4) 0.4363(3) 0.168(3) Uani 0.505(8) 1 d D U P K 1
P1' P 0.5042(4) 0.3758(3) 0.4072(3) 0.148(2) Uani 0.495(8) 1 d D U P K 2
F1' F 0.4604(4) 0.3759(6) 0.4103(5) 0.161(4) Uani 0.495(8) 1 d D U P K 2
F2' F 0.5478(4) 0.3751(6) 0.4057(5) 0.158(4) Uani 0.495(8) 1 d D U P K 2
F3' F 0.5090(6) 0.3607(6) 0.4384(3) 0.161(4) Uani 0.495(8) 1 d D U P K 2
F4' F 0.5018(6) 0.3359(4) 0.3942(5) 0.162(3) Uani 0.495(8) 1 d D U P K 2
F5' F 0.4995(5) 0.3920(5) 0.3759(3) 0.148(3) Uani 0.495(8) 1 d D U P K 2
F6' F 0.5093(6) 0.4168(4) 0.4177(4) 0.162(4) Uani 0.495(8) 1 d D U P K 2
P2 P 0.45378(16) 0.19114(18) 0.40888(13) 0.1256(17) Uani 0.639(7) 1 d D U P L 1
F7 F 0.4551(4) 0.2307(2) 0.4235(2) 0.134(3) Uani 0.639(7) 1 d D U P L 1
F8 F 0.4553(4) 0.1529(2) 0.3925(2) 0.138(3) Uani 0.639(7) 1 d D U P L 1
F9 F 0.4224(3) 0.1767(4) 0.4272(2) 0.148(3) Uani 0.639(7) 1 d D U P L 1
F10 F 0.4220(2) 0.2058(2) 0.38604(18) 0.118(3) Uani 0.639(7) 1 d D U P L 1
F11 F 0.4854(3) 0.1764(3) 0.4317(2) 0.148(3) Uani 0.639(7) 1 d D U P L 1
F12 F 0.4850(2) 0.2068(4) 0.3910(2) 0.138(3) Uani 0.639(7) 1 d D U P L 1
P2' P 0.4621(4) 0.1912(4) 0.4092(3) 0.130(2) Uani 0.361(7) 1 d D U P L 2
F7' F 0.4752(7) 0.2316(5) 0.4192(5) 0.133(4) Uani 0.361(7) 1 d D U P L 2
F8' F 0.4503(7) 0.1488(5) 0.4018(6) 0.142(4) Uani 0.361(7) 1 d D U P L 2
F9' F 0.4195(5) 0.2024(6) 0.4075(5) 0.143(3) Uani 0.361(7) 1 d D U P L 2
F10' F 0.4646(6) 0.2031(6) 0.3775(3) 0.132(4) Uani 0.361(7) 1 d D U P L 2
F11' F 0.4648(7) 0.1793(6) 0.4409(4) 0.139(4) Uani 0.361(7) 1 d D U P L 2
F12' F 0.5045(5) 0.1803(6) 0.4093(5) 0.132(3) Uani 0.361(7) 1 d D U P L 2
P3 P 0.8430(5) 0.1135(5) 0.2311(4) 0.156(3) Uani 0.3 1 d D U P M 1
F13 F 0.8471(9) 0.0763(8) 0.2193(5) 0.150(5) Uiso 0.3 1 d D U P M 1
F14 F 0.8810(8) 0.1026(9) 0.2464(6) 0.162(5) Uiso 0.3 1 d D U P M 1
F15 F 0.8564(8) 0.1288(9) 0.2052(6) 0.156(7) Uiso 0.3 1 d D U P M 1
F16 F 0.8425(9) 0.1504(9) 0.2458(7) 0.165(6) Uiso 0.3 1 d D U P M 1
F17 F 0.8004(7) 0.1186(9) 0.2188(6) 0.159(6) Uiso 0.3 1 d D U P M 1
F18 F 0.8277(9) 0.0987(9) 0.2574(5) 0.162(6) Uiso 0.3 1 d D U P M 1
P3' P 0.8353(5) 0.0979(5) 0.2382(4) 0.157(3) Uani 0.3 1 d D U P N 2
F13' F 0.8254(10) 0.0649(8) 0.2214(6) 0.161(6) Uiso 0.3 1 d D U P N 2
F14' F 0.8597(9) 0.0696(8) 0.2555(6) 0.166(6) Uiso 0.3 1 d D U P N 2
F15' F 0.8625(8) 0.1073(11) 0.2180(6) 0.171(6) Uiso 0.3 1 d D U P N 2
F16' F 0.8475(8) 0.1292(9) 0.2583(6) 0.162(6) Uiso 0.3 1 d D U P N 2
F17' F 0.8045(7) 0.1244(9) 0.2232(6) 0.162(6) Uiso 0.3 1 d D U P N 2
F18' F 0.8085(10) 0.0886(8) 0.2597(5) 0.163(7) Uiso 0.3 1 d D U P N 2
P4 P 0.5023(3) 0.25924(17) 0.2506(2) 0.133(3) Uani 0.5 1 d G U P O -1
F19 F 0.5211(4) 0.2754(3) 0.2253(3) 0.204(9) Uiso 0.5 1 d G U P O -1
F20 F 0.5101(4) 0.2971(2) 0.2663(3) 0.172(7) Uiso 0.5 1 d G U P O -1
F21 F 0.4935(4) 0.2224(2) 0.2348(3) 0.169(7) Uiso 0.5 1 d G U P O -1
F22 F 0.5411(3) 0.2456(3) 0.2643(3) 0.189(8) Uiso 0.5 1 d G U P O -1
F23 F 0.4642(3) 0.2753(4) 0.2375(4) 0.289(15) Uiso 0.5 1 d G U P O -1
F24 F 0.4829(5) 0.2442(3) 0.2761(3) 0.230(11) Uiso 0.5 1 d G U P O -1
P5 P 0.6133(6) -0.0628(6) 0.4675(4) 0.148(4) Uani 0.25 1 d D U P P 1
F25 F 0.6368(9) -0.0272(9) 0.4666(6) 0.146(6) Uiso 0.25 1 d D U P P 1
F26 F 0.6352(10) -0.0759(9) 0.4439(6) 0.153(6) Uiso 0.25 1 d D U P P 1
F27 F 0.5941(10) -0.0980(9) 0.4723(8) 0.169(7) Uiso 0.25 1 d D U P P 1
F28 F 0.6479(10) -0.0752(9) 0.4864(7) 0.150(6) Uiso 0.25 1 d D U P P 1
F29 F 0.5991(9) -0.0401(9) 0.4941(6) 0.148(6) Uiso 0.25 1 d D U P P 1
F30 F 0.5838(8) -0.0474(10) 0.4485(6) 0.144(6) Uiso 0.25 1 d D U P P 1
P5' P 0.6288(7) -0.0509(6) 0.4653(5) 0.147(4) Uani 0.2 1 d D U P Q 2
F25' F 0.6543(10) -0.0405(11) 0.4432(7) 0.144(7) Uiso 0.2 1 d D U P Q 2
F26' F 0.6157(13) -0.0838(10) 0.4470(8) 0.154(6) Uiso 0.2 1 d D U P Q 2
F27' F 0.6107(12) -0.0626(12) 0.4897(8) 0.153(6) Uiso 0.2 1 d D U P Q 2
F28' F 0.6631(10) -0.0753(10) 0.4744(9) 0.154(6) Uiso 0.2 1 d D U P Q 2
F29' F 0.6511(11) -0.0152(10) 0.4808(8) 0.148(8) Uiso 0.2 1 d D U P Q 2
F30' F 0.5990(11) -0.0279(11) 0.4532(7) 0.148(6) Uiso 0.2 1 d D U P Q 2
P7 P 0.3682(2) 0.1468(2) 0.12253(17) 0.1577(19) Uani 0.542(8) 1 d D U P R 1
F37 F 0.3895(3) 0.1182(4) 0.1428(3) 0.154(3) Uiso 0.542(8) 1 d D U P R 1
F38 F 0.3997(4) 0.1432(4) 0.1024(2) 0.165(4) Uiso 0.542(8) 1 d D U P R 1
F39 F 0.3477(5) 0.1143(3) 0.1057(3) 0.173(3) Uiso 0.542(8) 1 d D U P R 1
F40 F 0.3473(4) 0.1759(4) 0.1025(2) 0.167(3) Uiso 0.542(8) 1 d D U P R 1
F41 F 0.3369(3) 0.1506(4) 0.1427(3) 0.154(3) Uiso 0.542(8) 1 d D U P R 1
F42 F 0.3911(3) 0.1787(4) 0.1387(3) 0.158(3) Uiso 0.542(8) 1 d D U P R 1
P7' P 0.3623(3) 0.1496(3) 0.1144(2) 0.1546(19) Uani 0.458(8) 1 d D U P R 2
F37' F 0.3724(6) 0.1081(4) 0.1216(5) 0.164(4) Uiso 0.458(8) 1 d D U P R 2
F38' F 0.4006(5) 0.1543(6) 0.1012(4) 0.164(4) Uiso 0.458(8) 1 d D U P R 2
F39' F 0.3427(6) 0.1437(6) 0.0858(3) 0.168(4) Uiso 0.458(8) 1 d D U P R 2
F40' F 0.3568(6) 0.1925(4) 0.1135(4) 0.155(4) Uiso 0.458(8) 1 d D U P R 2
F41' F 0.3259(5) 0.1447(6) 0.1295(4) 0.160(4) Uiso 0.458(8) 1 d D U P R 2
F42' F 0.3845(6) 0.1568(7) 0.1446(3) 0.170(4) Uiso 0.458(8) 1 d D U P R 2
P8 P 0.3311(3) 0.3293(3) 0.1311(2) 0.163(3) Uani 0.410(10) 1 d D U P S 1
F43 F 0.3616(5) 0.3193(5) 0.1555(4) 0.160(5) Uiso 0.410(10) 1 d D U P S 1
F44 F 0.2987(5) 0.3200(5) 0.1491(4) 0.167(5) Uiso 0.410(10) 1 d D U P S 1
F45 F 0.3311(5) 0.3705(4) 0.1415(4) 0.166(5) Uiso 0.410(10) 1 d D U P S 1
F46 F 0.3018(5) 0.3396(5) 0.1062(4) 0.178(5) Uiso 0.410(10) 1 d D U P S 1
F47 F 0.3637(5) 0.3387(5) 0.1133(4) 0.150(5) Uiso 0.410(10) 1 d D U P S 1
F48 F 0.3312(5) 0.2881(4) 0.1208(3) 0.164(5) Uiso 0.410(10) 1 d D U P S 1
P8' P 0.3242(3) 0.3279(3) 0.1370(2) 0.159(2) Uani 0.590(10) 1 d D U P S 2
F43' F 0.3644(4) 0.3105(5) 0.1446(4) 0.166(4) Uiso 0.590(10) 1 d D U P S 2
F44' F 0.3134(4) 0.3155(4) 0.1659(3) 0.143(4) Uiso 0.590(10) 1 d D U P S 2
F45' F 0.3393(5) 0.3654(4) 0.1518(4) 0.168(5) Uiso 0.590(10) 1 d D U P S 2
F46' F 0.2854(4) 0.3427(5) 0.1280(4) 0.173(5) Uiso 0.590(10) 1 d D U P S 2
F47' F 0.3369(6) 0.3412(5) 0.1089(3) 0.171(4) Uiso 0.590(10) 1 d D U P S 2
F48' F 0.3126(5) 0.2893(4) 0.1220(3) 0.162(4) Uiso 0.590(10) 1 d D U P S 2
P9 P 0.1884(3) 0.2821(3) 0.47656(19) 0.140(3) Uani 0.5 1 d D U P . .
F49 F 0.2276(6) 0.2868(6) 0.4878(4) 0.178(7) Uiso 0.5 1 d D U P . .
F50 F 0.1837(8) 0.2509(7) 0.4962(5) 0.208(9) Uiso 0.5 1 d D U P . .
F51 F 0.1469(8) 0.2759(8) 0.4623(5) 0.218(10) Uiso 0.5 1 d D U P . .
F52 F 0.1745(6) 0.3102(9) 0.4945(7) 0.287(15) Uiso 0.5 1 d D U P . .
F53 F 0.1945(7) 0.2564(6) 0.4561(4) 0.193(8) Uiso 0.5 1 d D U P . .
F54 F 0.1889(9) 0.3122(7) 0.4525(6) 0.243(12) Uiso 0.5 1 d D U P . .
P10 P 0.5676(5) 0.5320(5) 0.4749(4) 0.140(4) Uani 0.2 1 d D U P T 1
F55 F 0.5790(9) 0.5619(7) 0.4980(5) 0.143(6) Uiso 0.2 1 d D U P T 1
F56 F 0.6006(8) 0.5062(7) 0.4877(6) 0.143(6) Uiso 0.2 1 d D U P T 1
F57 F 0.5954(8) 0.5507(8) 0.4558(6) 0.142(6) Uiso 0.2 1 d D U P T 1
F58 F 0.5572(8) 0.5019(7) 0.4515(5) 0.137(6) Uiso 0.2 1 d D U P T 1
F59 F 0.5338(8) 0.5566(8) 0.4622(6) 0.135(8) Uiso 0.2 1 d D U P T 1
F60 F 0.5406(9) 0.5117(8) 0.4937(5) 0.140(8) Uiso 0.2 1 d D U P T 1
P10' P 0.5868(3) 0.5300(4) 0.4750(3) 0.138(3) Uani 0.3 1 d D U P U 2
F55' F 0.6014(7) 0.5586(5) 0.4983(4) 0.143(6) Uiso 0.3 1 d D U P U 2
F56' F 0.6210(5) 0.5037(5) 0.4845(4) 0.146(7) Uiso 0.3 1 d D U P U 2
F57' F 0.6113(6) 0.5501(6) 0.4542(4) 0.143(7) Uiso 0.3 1 d D U P U 2
F58' F 0.5733(5) 0.5011(5) 0.4514(4) 0.142(5) Uiso 0.3 1 d D U P U 2
F59' F 0.5518(5) 0.5552(5) 0.4654(5) 0.141(5) Uiso 0.3 1 d D U P U 2
F60' F 0.5625(6) 0.5088(6) 0.4954(4) 0.142(6) Uiso 0.3 1 d D U P U 2
N1Y N 0.5812(7) 0.2560(8) 0.4401(5) 0.223(4) Uiso 0.540(11) 1 d D U P V 1
C2Y C 0.5831(12) 0.2141(8) 0.4413(8) 0.224(5) Uiso 0.540(11) 1 d D U P V 1
H2YA H 0.562849 0.204091 0.428258 0.269 Uiso 0.540(11) 1 calc R U P V 1
H2YB H 0.606808 0.206189 0.434883 0.269 Uiso 0.540(11) 1 calc R U P V 1
C3Y C 0.5801(15) 0.1974(11) 0.4690(8) 0.224(5) Uiso 0.540(11) 1 d D U P V 1
H3YA H 0.562312 0.212028 0.478539 0.268 Uiso 0.540(11) 1 calc R U P V 1
H3YB H 0.604523 0.198984 0.479932 0.268 Uiso 0.540(11) 1 calc R U P V 1
C4Y C 0.5675(13) 0.1575(12) 0.4681(10) 0.224(6) Uiso 0.540(11) 1 d D U P V 1
H4YA H 0.543227 0.155620 0.475460 0.269 Uiso 0.540(11) 1 calc R U P V 1
H4YB H 0.564282 0.149077 0.448737 0.269 Uiso 0.540(11) 1 calc R U P V 1
C5Y C 0.5950(14) 0.1327(12) 0.4844(10) 0.228(8) Uiso 0.540(11) 1 d D U P V 1
H5YA H 0.585931 0.107278 0.483272 0.342 Uiso 0.540(11) 1 calc R U P V 1
H5YB H 0.618986 0.134035 0.476902 0.342 Uiso 0.540(11) 1 calc R U P V 1
H5YC H 0.597938 0.140576 0.503618 0.342 Uiso 0.540(11) 1 calc R U P V 1
C6Y C 0.5633(9) 0.2696(13) 0.4648(6) 0.224(5) Uiso 0.540(11) 1 d D U P V 1
H6YA H 0.574647 0.255603 0.480835 0.269 Uiso 0.540(11) 1 calc R U P V 1
H6YB H 0.570965 0.295514 0.467718 0.269 Uiso 0.540(11) 1 calc R U P V 1
C7Y C 0.5220(9) 0.2684(15) 0.4660(8) 0.226(5) Uiso 0.540(11) 1 d D U P V 1
H7YA H 0.513461 0.242814 0.468073 0.271 Uiso 0.540(11) 1 calc R U P V 1
H7YB H 0.508766 0.279080 0.449191 0.271 Uiso 0.540(11) 1 calc R U P V 1
C8Y C 0.5151(11) 0.2920(13) 0.4920(10) 0.227(6) Uiso 0.540(11) 1 d D U P V 1
H8YA H 0.535426 0.288402 0.506847 0.272 Uiso 0.540(11) 1 calc R U P V 1
H8YB H 0.513562 0.318510 0.487261 0.272 Uiso 0.540(11) 1 calc R U P V 1
C9Y C 0.4788(12) 0.2784(14) 0.5006(10) 0.231(8) Uiso 0.540(11) 1 d D U P V 1
H9YA H 0.482652 0.254595 0.509798 0.346 Uiso 0.540(11) 1 calc R U P V 1
H9YB H 0.460859 0.275595 0.484334 0.346 Uiso 0.540(11) 1 calc R U P V 1
H9YC H 0.469340 0.296134 0.513183 0.346 Uiso 0.540(11) 1 calc R U P V 1
C10Y C 0.5581(10) 0.2684(11) 0.4139(5) 0.218(5) Uiso 0.540(11) 1 d D U P V 1
H10X H 0.532806 0.258336 0.414081 0.261 Uiso 0.540(11) 1 calc R U P V 1
H10Y H 0.556098 0.295551 0.414398 0.261 Uiso 0.540(11) 1 calc R U P V 1
C14Y C 0.6197(7) 0.2723(11) 0.4397(9) 0.227(5) Uiso 0.540(11) 1 d D U P V 1
H14P H 0.620116 0.296944 0.448333 0.272 Uiso 0.540(11) 1 calc R U P V 1
H14Q H 0.624891 0.275502 0.420434 0.272 Uiso 0.540(11) 1 calc R U P V 1
C11Y C 0.5723(12) 0.258(2) 0.3874(6) 0.210(5) Uiso 0.540(11) 1 d D U P V 1
H11A H 0.578626 0.231217 0.387900 0.252 Uiso 0.540(11) 1 calc R U P V 1
H11B H 0.595233 0.271665 0.385151 0.252 Uiso 0.540(11) 1 calc R U P V 1
C12Y C 0.5439(12) 0.2651(16) 0.3629(7) 0.207(5) Uiso 0.540(11) 1 d D U P V 1
H12Z H 0.521618 0.250197 0.365015 0.248 Uiso 0.540(11) 1 calc R U P V 1
H12Y H 0.536567 0.291306 0.363404 0.248 Uiso 0.540(11) 1 calc R U P V 1
C13Y C 0.5558(13) 0.2575(14) 0.3361(7) 0.206(8) Uiso 0.540(11) 1 d D U P V 1
H13A H 0.535633 0.263191 0.321838 0.309 Uiso 0.540(11) 1 calc R U P V 1
H13B H 0.577444 0.272704 0.333330 0.309 Uiso 0.540(11) 1 calc R U P V 1
H13C H 0.562450 0.231473 0.334945 0.309 Uiso 0.540(11) 1 calc R U P V 1
C15Y C 0.6504(9) 0.2487(13) 0.4548(10) 0.233(5) Uiso 0.540(11) 1 d D U P V 1
H15Z H 0.645361 0.245170 0.474069 0.280 Uiso 0.540(11) 1 calc R U P V 1
H15Y H 0.650734 0.224239 0.445957 0.280 Uiso 0.540(11) 1 calc R U P V 1
C16Y C 0.6875(10) 0.2672(12) 0.4539(11) 0.236(6) Uiso 0.540(11) 1 d D U P V 1
H1T H 0.694638 0.279856 0.471591 0.284 Uiso 0.540(11) 1 calc R U P V 1
H1S H 0.685717 0.285981 0.439187 0.284 Uiso 0.540(11) 1 calc R U P V 1
C17Y C 0.7177(11) 0.2386(14) 0.4486(11) 0.244(9) Uiso 0.540(11) 1 d D U P V 1
H17A H 0.741542 0.251071 0.448110 0.366 Uiso 0.540(11) 1 calc R U P V 1
H17B H 0.719704 0.220280 0.463325 0.366 Uiso 0.540(11) 1 calc R U P V 1
H17C H 0.710797 0.226397 0.430972 0.366 Uiso 0.540(11) 1 calc R U P V 1
N1Z N 0.5818(8) 0.2517(9) 0.4390(6) 0.223(4) Uiso 0.460(11) 1 d D U P V 2
C2Z C 0.5688(12) 0.2123(10) 0.4433(10) 0.224(5) Uiso 0.460(11) 1 d D U P V 2
H2ZA H 0.543135 0.213096 0.448407 0.268 Uiso 0.460(11) 1 calc R U P V 2
H2ZB H 0.568260 0.198992 0.425617 0.268 Uiso 0.460(11) 1 calc R U P V 2
C3Z C 0.5926(15) 0.1911(13) 0.4649(11) 0.224(5) Uiso 0.460(11) 1 d D U P V 2
H3ZA H 0.590093 0.201760 0.483203 0.268 Uiso 0.460(11) 1 calc R U P V 2
H3ZB H 0.618938 0.192969 0.461419 0.268 Uiso 0.460(11) 1 calc R U P V 2
C4Z C 0.5810(19) 0.1506(12) 0.4647(10) 0.224(6) Uiso 0.460(11) 1 d D U P V 2
H4ZA H 0.558035 0.147148 0.452182 0.269 Uiso 0.460(11) 1 calc R U P V 2
H4ZB H 0.600706 0.135218 0.457873 0.269 Uiso 0.460(11) 1 calc R U P V 2
C5Z C 0.5746(18) 0.1387(15) 0.4937(10) 0.226(8) Uiso 0.460(11) 1 d D U P V 2
H5ZA H 0.567189 0.112770 0.493508 0.339 Uiso 0.460(11) 1 calc R U P V 2
H5ZB H 0.597510 0.141874 0.505891 0.339 Uiso 0.460(11) 1 calc R U P V 2
H5ZC H 0.554944 0.153775 0.500214 0.339 Uiso 0.460(11) 1 calc R U P V 2
C6Z C 0.5518(11) 0.2760(12) 0.4489(8) 0.223(5) Uiso 0.460(11) 1 d D U P V 2
H6ZA H 0.559220 0.302007 0.447245 0.268 Uiso 0.460(11) 1 calc R U P V 2
H6ZB H 0.528590 0.272246 0.436760 0.268 Uiso 0.460(11) 1 calc R U P V 2
C7Z C 0.5442(13) 0.2690(18) 0.4780(8) 0.225(5) Uiso 0.460(11) 1 d D U P V 2
H7ZA H 0.560956 0.284768 0.490181 0.270 Uiso 0.460(11) 1 calc R U P V 2
H7ZB H 0.550679 0.243126 0.482551 0.270 Uiso 0.460(11) 1 calc R U P V 2
C8Z C 0.5045(12) 0.276(2) 0.4846(9) 0.227(6) Uiso 0.460(11) 1 d D U P V 2
H8ZA H 0.493935 0.297945 0.474989 0.272 Uiso 0.460(11) 1 calc R U P V 2
H8ZB H 0.488438 0.254428 0.479134 0.272 Uiso 0.460(11) 1 calc R U P V 2
C9Z C 0.5080(16) 0.2812(18) 0.5154(9) 0.227(8) Uiso 0.460(11) 1 d D U P V 2
H9ZA H 0.517922 0.305711 0.519944 0.341 Uiso 0.460(11) 1 calc R U P V 2
H9ZB H 0.524723 0.262539 0.524236 0.341 Uiso 0.460(11) 1 calc R U P V 2
H9ZC H 0.483508 0.278718 0.522061 0.341 Uiso 0.460(11) 1 calc R U P V 2
C10Z C 0.5874(11) 0.2580(14) 0.4091(6) 0.219(5) Uiso 0.460(11) 1 d D U P V 2
H10A H 0.602002 0.280954 0.408693 0.263 Uiso 0.460(11) 1 calc R U P V 2
H10B H 0.603719 0.237934 0.404034 0.263 Uiso 0.460(11) 1 calc R U P V 2
C11Z C 0.5587(13) 0.261(2) 0.3871(7) 0.211(5) Uiso 0.460(11) 1 d D U P V 2
H11C H 0.539377 0.243334 0.391591 0.254 Uiso 0.460(11) 1 calc R U P V 2
H11D H 0.547954 0.285707 0.388907 0.254 Uiso 0.460(11) 1 calc R U P V 2
C12Z C 0.5613(14) 0.2563(19) 0.3586(8) 0.209(5) Uiso 0.460(11) 1 d D U P V 2
H12I H 0.566496 0.229958 0.355656 0.250 Uiso 0.460(11) 1 calc R U P V 2
H12J H 0.583426 0.270122 0.354226 0.250 Uiso 0.460(11) 1 calc R U P V 2
C13Z C 0.5309(14) 0.2667(16) 0.3385(8) 0.206(8) Uiso 0.460(11) 1 d D U P V 2
H13D H 0.534282 0.292179 0.332752 0.309 Uiso 0.460(11) 1 calc R U P V 2
H13E H 0.507445 0.264449 0.346568 0.309 Uiso 0.460(11) 1 calc R U P V 2
H13F H 0.530571 0.250456 0.322487 0.309 Uiso 0.460(11) 1 calc R U P V 2
C14Z C 0.6204(9) 0.2574(14) 0.4534(8) 0.228(5) Uiso 0.460(11) 1 d D U P V 2
H14A H 0.623545 0.242020 0.470186 0.274 Uiso 0.460(11) 1 calc R U P V 2
H14B H 0.623291 0.283448 0.459185 0.274 Uiso 0.460(11) 1 calc R U P V 2
C15Z C 0.6511(11) 0.2476(17) 0.4350(9) 0.232(5) Uiso 0.460(11) 1 d D U P V 2
H15A H 0.663352 0.270250 0.429354 0.278 Uiso 0.460(11) 1 calc R U P V 2
H15B H 0.640097 0.234766 0.418256 0.278 Uiso 0.460(11) 1 calc R U P V 2
C16Z C 0.6796(15) 0.2223(16) 0.4515(10) 0.236(6) Uiso 0.460(11) 1 d D U P V 2
H16A H 0.671757 0.196421 0.448798 0.283 Uiso 0.460(11) 1 calc R U P V 2
H16B H 0.703978 0.225130 0.444321 0.283 Uiso 0.460(11) 1 calc R U P V 2
C17Z C 0.6840(16) 0.2309(17) 0.4822(10) 0.240(8) Uiso 0.460(11) 1 d D U P V 2
H17X H 0.702295 0.214167 0.491650 0.360 Uiso 0.460(11) 1 calc R U P V 2
H17Y H 0.692335 0.256324 0.485121 0.360 Uiso 0.460(11) 1 calc R U P V 2
H17Z H 0.660100 0.227604 0.489600 0.360 Uiso 0.460(11) 1 calc R U P V 2
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'
O O 0.0114 0.0062 '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'
P P 0.1041 0.0961 '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'
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
N2B Fe1 N2H 97.3(3) . .
N2B Fe1 N1B 81.7(3) . .
N2H Fe1 N1B 179.0(4) . .
N2B Fe1 N1H 91.7(4) . .
N2H Fe1 N1H 80.9(3) . .
N1B Fe1 N1H 99.1(3) . .
N2B Fe1 N2C 171.6(3) . .
N2H Fe1 N2C 87.4(3) . .
N1B Fe1 N2C 93.6(3) . .
N1H Fe1 N2C 95.9(3) . .
N2B Fe1 N1C 91.8(4) . .
N2H Fe1 N1C 95.0(3) . .
N1B Fe1 N1C 85.2(4) . .
N1H Fe1 N1C 174.9(4) . .
N2C Fe1 N1C 80.9(3) . .
N3C Fe2 N3E 171.5(4) . .
N3C Fe2 N1F 92.0(4) . .
N3E Fe2 N1F 96.2(4) . .
N3C Fe2 N2F 98.6(3) . .
N3E Fe2 N2F 85.5(3) . .
N1F Fe2 N2F 80.3(3) . .
N3C Fe2 N4C 81.6(3) . .
N3E Fe2 N4C 94.4(4) . .
N1F Fe2 N4C 99.5(4) . .
N2F Fe2 N4C 179.7(4) . .
N3C Fe2 N4E 91.2(4) . .
N3E Fe2 N4E 80.9(4) . .
N1F Fe2 N4E 175.7(4) . .
N2F Fe2 N4E 96.3(3) . .
N4C Fe2 N4E 83.9(4) . .
N2E Fe3 N3D 172.9(4) . .
N2E Fe3 N1E 80.9(4) . .
N3D Fe3 N1E 95.3(4) . .
N2E Fe3 N2G 96.5(4) . .
N3D Fe3 N2G 87.4(4) . .
N1E Fe3 N2G 177.1(4) . .
N2E Fe3 N1G 92.1(5) . .
N3D Fe3 N1G 94.4(5) . .
N1E Fe3 N1G 97.1(4) . .
N2G Fe3 N1G 81.8(4) . .
N2E Fe3 N4D 92.2(4) . .
N3D Fe3 N4D 81.4(4) . .
N1E Fe3 N4D 85.5(4) . .
N2G Fe3 N4D 95.8(4) . .
N1G Fe3 N4D 175.3(4) . .
N4F Fe4 N2D 91.3(4) 2_655 .
N4F Fe4 N3B 96.1(4) 2_655 .
N2D Fe4 N3B 172.3(4) . .
N4F Fe4 N4B 175.3(4) 2_655 .
N2D Fe4 N4B 91.5(4) . .
N3B Fe4 N4B 81.2(3) . .
N4F Fe4 N1D 95.0(4) 2_655 .
N2D Fe4 N1D 81.6(4) . .
N3B Fe4 N1D 95.5(4) . .
N4B Fe4 N1D 89.2(4) . .
N4F Fe4 N3F 81.6(4) 2_655 2_655
N2D Fe4 N3F 97.8(3) . 2_655
N3B Fe4 N3F 85.5(4) . 2_655
N4B Fe4 N3F 94.3(4) . 2_655
N1D Fe4 N3F 176.5(4) . 2_655
C4B O1B C35B 119.9(13) . .
C26B O2B C36B 117.3(17) . .
C7B N1B C1B 115.5(8) . .
C7B N1B Fe1 112.5(6) . .
C1B N1B Fe1 131.5(7) . .
C12B N2B C8B 118.3(7) . .
C12B N2B Fe1 128.1(6) . .
C8B N2B Fe1 113.0(6) . .
C17B N3B C21B 118.4(8) . .
C17B N3B Fe4 127.8(7) . .
C21B N3B Fe4 113.7(5) . .
C22B N4B C23B 118.7(9) . .
C22B N4B Fe4 114.5(7) . .
C23B N4B Fe4 126.2(8) . .
N6B N5B C13B 120.8(9) . .
C16B N6B N5B 119.4(9) . .
C6B C1B C2B 118.4(7) . .
C6B C1B N1B 120.7(9) . .
C2B C1B N1B 120.7(8) . .
C1B C2B C3B 120.7(9) . .
C1B C2B H2B 119.7 . .
C3B C2B H2B 119.7 . .
C4B C3B C2B 118.9(9) . .
C4B C3B H3B 120.5 . .
C2B C3B H3B 120.5 . .
C3B C4B C5B 122.0(9) . .
C3B C4B O1B 121.3(11) . .
C5B C4B O1B 116.7(11) . .
C4B C5B C6B 118.9(10) . .
C4B C5B H5B 120.6 . .
C6B C5B H5B 120.6 . .
C5B C6B C1B 121.1(9) . .
C5B C6B H6B 119.5 . .
C1B C6B H6B 119.5 . .
N1B C7B C8B 117.0(8) . .
N1B C7B H7B 121.5 . .
C8B C7B H7B 121.5 . .
N2B C8B C9B 122.8(7) . .
N2B C8B C7B 113.7(7) . .
C9B C8B C7B 123.5(7) . .
C8B C9B C10B 117.8(7) . .
C8B C9B H9B 121.1 . .
C10B C9B H9B 121.1 . .
C11B C10B C9B 120.0(8) . .
C11B C10B H1BB 120.0 . .
C9B C10B H1BB 120.0 . .
C10B C11B C12B 117.6(7) . .
C10B C11B C13B 123.2(7) . .
C12B C11B C13B 119.1(7) . .
N2B C12B C11B 123.4(8) . .
N2B C12B H12B 118.3 . .
C11B C12B H12B 118.3 . .
N5B C13B C14B 122.2(7) . .
N5B C13B C11B 112.6(8) . .
C14B C13B C11B 125.2(8) . .
C13B C14B C15B 117.2(8) . .
C13B C14B C29B 122.2(10) . .
C15B C14B C29B 120.5(9) . .
C16B C15B C14B 117.6(7) . .
C16B C15B C34B 121.1(9) . .
C14B C15B C34B 121.0(8) . .
N6B C16B C15B 122.6(7) . .
N6B C16B C18B 112.4(8) . .
C15B C16B C18B 124.9(8) . .
N3B C17B C18B 123.1(8) . .
N3B C17B H17S 118.5 . .
C18B C17B H17S 118.5 . .
C17B C18B C19B 118.0(7) . .
C17B C18B C16B 120.9(8) . .
C19B C18B C16B 121.0(8) . .
C20B C19B C18B 119.2(8) . .
C20B C19B H19B 120.4 . .
C18B C19B H19B 120.4 . .
C21B C20B C19B 118.7(8) . .
C21B C20B H20B 120.6 . .
C19B C20B H20B 120.6 . .
N3B C21B C20B 122.5(7) . .
N3B C21B C22B 113.1(7) . .
C20B C21B C22B 124.3(8) . .
N4B C22B C21B 117.0(9) . .
N4B C22B H22B 121.5 . .
C21B C22B H22B 121.5 . .
C28B C23B C24B 118.6(8) . .
C28B C23B N4B 120.5(9) . .
C24B C23B N4B 120.9(9) . .
C25B C24B C23B 119.8(10) . .
C25B C24B H24B 120.1 . .
C23B C24B H24B 120.1 . .
C26B C25B C24B 119.7(10) . .
C26B C25B H25B 120.2 . .
C24B C25B H25B 120.2 . .
C27B C26B C25B 122.3(10) . .
C27B C26B O2B 118.5(12) . .
C25B C26B O2B 119.2(12) . .
C26B C27B C28B 118.5(10) . .
C26B C27B H27B 120.8 . .
C28B C27B H27B 120.8 . .
C27B C28B C23B 121.1(9) . .
C27B C28B H28B 119.4 . .
C23B C28B H28B 119.4 . .
C14B C29B C30B 115.0(13) . .
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 114.6(17) . .
C29B C30B H30A 108.6 . .
C31B C30B H30A 108.6 . .
C29B C30B H30B 108.6 . .
C31B C30B H30B 108.6 . .
H30A C30B H30B 107.6 . .
C32B C31B C30B 112(2) . .
C32B C31B H31A 109.1 . .
C30B C31B H31A 109.1 . .
C32B C31B H31B 109.1 . .
C30B C31B H31B 109.1 . .
H31A C31B H31B 107.8 . .
C31B C32B C33B 111(2) . .
C31B C32B H32A 109.5 . .
C33B C32B H32A 109.5 . .
C31B C32B H32B 109.5 . .
C33B C32B H32B 109.5 . .
H32A C32B H32B 108.1 . .
C34B C33B C32B 111.5(14) . .
C34B C33B H33A 109.3 . .
C32B C33B H33A 109.3 . .
C34B C33B H33B 109.3 . .
C32B C33B H33B 109.3 . .
H33A C33B H33B 108.0 . .
C15B C34B C33B 112.0(12) . .
C15B C34B H34A 109.2 . .
C33B C34B H34A 109.2 . .
C15B C34B H34B 109.2 . .
C33B C34B H34B 109.2 . .
H34A C34B H34B 107.9 . .
O1B C35B H35X 109.5 . .
O1B C35B H35Y 109.5 . .
H35X C35B H35Y 109.5 . .
O1B C35B H35Z 109.5 . .
H35X C35B H35Z 109.5 . .
H35Y C35B H35Z 109.5 . .
O2B C36B H36A 109.5 . .
O2B C36B H36B 109.5 . .
H36A C36B H36B 109.5 . .
O2B C36B H36C 109.5 . .
H36A C36B H36C 109.5 . .
H36B C36B H36C 109.5 . .
C4C O1C C35C 120.2(16) . .
C26C O2C C36C 114.6(16) . .
C7C N1C C1C 118.8(9) . .
C7C N1C Fe1 113.8(6) . .
C1C N1C Fe1 127.2(7) . .
C12C N2C C8C 119.0(8) . .
C12C N2C Fe1 127.4(6) . .
C8C N2C Fe1 113.4(6) . .
C17C N3C C21C 118.8(7) . .
C17C N3C Fe2 127.5(6) . .
C21C N3C Fe2 113.4(6) . .
C22C N4C C23C 117.0(8) . .
C22C N4C Fe2 111.6(6) . .
C23C N4C Fe2 131.2(7) . .
N6C N5C C13C 118.7(8) . .
N5C N6C C16C 120.4(8) . .
C2C C1C C6C 119.6(8) . .
C2C C1C N1C 120.2(9) . .
C6C C1C N1C 120.2(9) . .
C1C C2C C3C 120.4(9) . .
C1C C2C H2C 119.8 . .
C3C C2C H2C 119.8 . .
C4C C3C C2C 118.1(10) . .
C4C C3C H3C 120.9 . .
C2C C3C H3C 120.9 . .
C5C C4C C3C 122.9(9) . .
C5C C4C O1C 118.7(12) . .
C3C C4C O1C 118.5(12) . .
C4C C5C C6C 118.3(10) . .
C4C C5C H5C 120.8 . .
C6C C5C H5C 120.8 . .
C5C C6C C1C 120.6(9) . .
C5C C6C H6C 119.7 . .
C1C C6C H6C 119.7 . .
N1C C7C C8C 117.7(9) . .
N1C C7C H7C 121.1 . .
C8C C7C H7C 121.1 . .
N2C C8C C9C 121.3(7) . .
N2C C8C C7C 114.1(7) . .
C9C C8C C7C 124.6(8) . .
C10C C9C C8C 119.0(8) . .
C10C C9C H9C 120.5 . .
C8C C9C H9C 120.5 . .
C9C C10C C11C 120.6(8) . .
C9C C10C H10C 119.7 . .
C11C C10C H10C 119.7 . .
C10C C11C C12C 116.8(6) . .
C10C C11C C13C 121.9(7) . .
C12C C11C C13C 121.2(7) . .
N2C C12C C11C 123.3(8) . .
N2C C12C H12C 118.3 . .
C11C C12C H12C 118.3 . .
N5C C13C C14C 123.8(7) . .
N5C C13C C11C 113.1(7) . .
C14C C13C C11C 123.0(7) . .
C13C C14C C15C 117.8(6) . .
C13C C14C C29C 120.5(8) . .
C15C C14C C29C 121.6(7) . .
C14C C15C C16C 115.3(7) . .
C14C C15C C34C 119.7(7) . .
C16C C15C C34C 125.0(8) . .
N6C C16C C15C 123.9(7) . .
N6C C16C C18C 112.5(7) . .
C15C C16C C18C 123.6(7) . .
N3C C17C C18C 122.8(8) . .
N3C C17C H17P 118.6 . .
C18C C17C H17P 118.6 . .
C19C C18C C17C 117.6(7) . .
C19C C18C C16C 123.6(7) . .
C17C C18C C16C 118.7(7) . .
C20C C19C C18C 119.8(8) . .
C20C C19C H19C 120.1 . .
C18C C19C H19C 120.1 . .
C21C C20C C19C 118.4(7) . .
C21C C20C H20C 120.8 . .
C19C C20C H20C 120.8 . .
N3C C21C C20C 122.5(7) . .
N3C C21C C22C 113.9(7) . .
C20C C21C C22C 123.6(8) . .
N4C C22C C21C 118.2(8) . .
N4C C22C H22C 120.9 . .
C21C C22C H22C 120.9 . .
C28C C23C C24C 118.2(8) . .
C28C C23C N4C 118.6(10) . .
C24C C23C N4C 122.9(10) . .
C25C C24C C23C 120.1(10) . .
C25C C24C H24C 119.9 . .
C23C C24C H24C 119.9 . .
C26C C25C C24C 119.1(11) . .
C26C C25C H25C 120.5 . .
C24C C25C H25C 120.5 . .
C27C C26C C25C 122.1(10) . .
C27C C26C O2C 116.8(13) . .
C25C C26C O2C 121.0(13) . .
C26C C27C C28C 119.1(11) . .
C26C C27C H27C 120.5 . .
C28C C27C H27C 120.5 . .
C27C C28C C23C 121.3(10) . .
C27C C28C H28C 119.3 . .
C23C C28C H28C 119.3 . .
C14C C29C C30C 108.9(9) . .
C14C C29C H29C 109.9 . .
C30C C29C H29C 109.9 . .
C14C C29C H29D 109.9 . .
C30C C29C H29D 109.9 . .
H29C C29C H29D 108.3 . .
C31C C30C C29C 116.8(11) . .
C31C C30C H30C 108.1 . .
C29C C30C H30C 108.1 . .
C31C C30C H30D 108.1 . .
C29C C30C H30D 108.1 . .
H30C C30C H30D 107.3 . .
C30C C31C C32C 114.1(14) . .
C30C C31C H31C 108.7 . .
C32C C31C H31C 108.7 . .
C30C C31C H31D 108.7 . .
C32C C31C H31D 108.7 . .
H31C C31C H31D 107.6 . .
C31C C32C C33C 116.0(14) . .
C31C C32C H32C 108.3 . .
C33C C32C H32C 108.3 . .
C31C C32C H32D 108.3 . .
C33C C32C H32D 108.3 . .
H32C C32C H32D 107.4 . .
C34C C33C C32C 114.5(12) . .
C34C C33C H33C 108.6 . .
C32C C33C H33C 108.6 . .
C34C C33C H33D 108.6 . .
C32C C33C H33D 108.6 . .
H33C C33C H33D 107.6 . .
C15C C34C C33C 117.1(10) . .
C15C C34C H34C 108.0 . .
C33C C34C H34C 108.0 . .
C15C C34C H34D 108.0 . .
C33C C34C H34D 108.0 . .
H34C C34C H34D 107.3 . .
O1C C35C H35D 109.5 . .
O1C C35C H35E 109.5 . .
H35D C35C H35E 109.5 . .
O1C C35C H35F 109.5 . .
H35D C35C H35F 109.5 . .
H35E C35C H35F 109.5 . .
O2C C36C H36P 109.5 . .
O2C C36C H36O 109.5 . .
H36P C36C H36O 109.5 . .
O2C C36C H36N 109.5 . .
H36P C36C H36N 109.5 . .
H36O C36C H36N 109.5 . .
C4D O1D C35D 120.6(15) . .
C26D O2D C36D 116.7(15) . .
C7D N1D C1D 119.5(9) . .
C7D N1D Fe4 112.4(7) . .
C1D N1D Fe4 128.1(8) . .
C12D N2D C8D 118.2(8) . .
C12D N2D Fe4 128.3(7) . .
C8D N2D Fe4 113.1(6) . .
C17D N3D C21D 116.1(9) . .
C17D N3D Fe3 129.7(7) . .
C21D N3D Fe3 114.2(7) . .
C22D N4D C23D 119.6(9) . .
C22D N4D Fe3 112.9(7) . .
C23D N4D Fe3 127.2(7) . .
N6D N5D C13D 119.4(10) . .
C16D N6D N5D 120.0(10) . .
C6D C1D C2D 118.7(8) . .
C6D C1D N1D 122.5(11) . .
C2D C1D N1D 118.7(11) . .
C1D C2D C3D 121.3(10) . .
C1D C2D H2D 119.4 . .
C3D C2D H2D 119.4 . .
C4D C3D C2D 118.4(11) . .
C4D C3D H3D 120.8 . .
C2D C3D H3D 120.8 . .
C5D C4D C3D 121.9(10) . .
C5D C4D O1D 121.4(12) . .
C3D C4D O1D 116.7(12) . .
C4D C5D C6D 119.5(10) . .
C4D C5D H5D 120.3 . .
C6D C5D H5D 120.3 . .
C1D C6D C5D 120.1(10) . .
C1D C6D H6D 119.9 . .
C5D C6D H6D 119.9 . .
N1D C7D C8D 117.0(9) . .
N1D C7D H7D 121.5 . .
C8D C7D H7D 121.5 . .
N2D C8D C9D 122.4(8) . .
N2D C8D C7D 114.2(8) . .
C9D C8D C7D 123.4(8) . .
C10D C9D C8D 118.2(8) . .
C10D C9D H9D 120.9 . .
C8D C9D H9D 120.9 . .
C11D C10D C9D 120.3(8) . .
C11D C10D H10D 119.9 . .
C9D C10D H10D 119.9 . .
C10D C11D C12D 117.2(7) . .
C10D C11D C13D 125.0(8) . .
C12D C11D C13D 117.7(8) . .
N2D C12D C11D 123.7(8) . .
N2D C12D H12D 118.1 . .
C11D C12D H12D 118.1 . .
N5D C13D C14D 122.8(8) . .
N5D C13D C11D 112.4(9) . .
C14D C13D C11D 124.7(9) . .
C15D C14D C13D 117.1(8) . .
C15D C14D C29D 120.6(9) . .
C13D C14D C29D 122.0(10) . .
C16D C15D C14D 116.6(8) . .
C16D C15D C34D 122.8(10) . .
C14D C15D C34D 120.2(9) . .
N6D C16D C15D 123.8(8) . .
N6D C16D C18D 112.5(9) . .
C15D C16D C18D 123.6(8) . .
N3D C17D C18D 124.8(9) . .
N3D C17D H17D 117.6 . .
C18D C17D H17D 117.6 . .
C17D C18D C19D 117.9(7) . .
C17D C18D C16D 120.0(8) . .
C19D C18D C16D 122.0(8) . .
C20D C19D C18D 119.2(8) . .
C20D C19D H19D 120.4 . .
C18D C19D H19D 120.4 . .
C19D C20D C21D 118.0(8) . .
C19D C20D H20D 121.0 . .
C21D C20D H20D 121.0 . .
N3D C21D C20D 124.0(8) . .
N3D C21D C22D 113.7(8) . .
C20D C21D C22D 122.4(9) . .
N4D C22D C21D 117.7(10) . .
N4D C22D H22D 121.2 . .
C21D C22D H22D 121.2 . .
C24D C23D C28D 118.8(8) . .
C24D C23D N4D 123.0(9) . .
C28D C23D N4D 118.2(9) . .
C23D C24D C25D 120.8(9) . .
C23D C24D H24D 119.6 . .
C25D C24D H24D 119.6 . .
C26D C25D C24D 118.3(10) . .
C26D C25D H25D 120.9 . .
C24D C25D H25D 120.9 . .
C27D C26D C25D 122.5(9) . .
C27D C26D O2D 116.9(11) . .
C25D C26D O2D 120.6(11) . .
C26D C27D C28D 119.3(10) . .
C26D C27D H27D 120.3 . .
C28D C27D H27D 120.3 . .
C27D C28D C23D 120.2(9) . .
C27D C28D H28D 119.9 . .
C23D C28D H28D 119.9 . .
C14D C29D C30D 114.2(13) . .
C14D C29D H29E 108.7 . .
C30D C29D H29E 108.7 . .
C14D C29D H29F 108.7 . .
C30D C29D H29F 108.7 . .
H29E C29D H29F 107.6 . .
C29D C30D C31D 111.0(17) . .
C29D C30D H30E 109.4 . .
C31D C30D H30E 109.4 . .
C29D C30D H30F 109.4 . .
C31D C30D H30F 109.4 . .
H30E C30D H30F 108.0 . .
C30D C31D C32D 107(2) . .
C30D C31D H31E 110.3 . .
C32D C31D H31E 110.3 . .
C30D C31D H31F 110.3 . .
C32D C31D H31F 110.3 . .
H31E C31D H31F 108.6 . .
C33D C32D C31D 110(2) . .
C33D C32D H32E 109.6 . .
C31D C32D H32E 109.6 . .
C33D C32D H32F 109.6 . .
C31D C32D H32F 109.6 . .
H32E C32D H32F 108.1 . .
C32D C33D C34D 112.9(15) . .
C32D C33D H33E 109.0 . .
C34D C33D H33E 109.0 . .
C32D C33D H33F 109.0 . .
C34D C33D H33F 109.0 . .
H33E C33D H33F 107.8 . .
C15D C34D C33D 108.9(12) . .
C15D C34D H34E 109.9 . .
C33D C34D H34E 109.9 . .
C15D C34D H34F 109.9 . .
C33D C34D H34F 109.9 . .
H34E C34D H34F 108.3 . .
O1D C35D H35G 109.5 . .
O1D C35D H35H 109.5 . .
H35G C35D H35H 109.5 . .
O1D C35D H35I 109.5 . .
H35G C35D H35I 109.5 . .
H35H C35D H35I 109.5 . .
O2D C36D H36G 109.5 . .
O2D C36D H36H 109.5 . .
H36G C36D H36H 109.5 . .
O2D C36D H36I 109.5 . .
H36G C36D H36I 109.5 . .
H36H C36D H36I 109.5 . .
C4E O1E C35E 116.5(18) . .
C2E C1E C6E 121.7(10) . .
C2E C1E N1E 122.4(14) . .
C6E C1E N1E 115.9(13) . .
C1E C2E C3E 119.2(10) . .
C1E C2E H2E 120.4 . .
C3E C2E H2E 120.4 . .
C4E C3E C2E 117.8(11) . .
C4E C3E H3E 121.1 . .
C2E C3E H3E 121.1 . .
C3E C4E C5E 124.8(11) . .
C3E C4E O1E 118.7(12) . .
C5E C4E O1E 116.5(12) . .
C4E C5E C6E 117.9(11) . .
C4E C5E H5E 121.1 . .
C6E C5E H5E 121.1 . .
C1E C6E C5E 118.6(10) . .
C1E C6E H6E 120.7 . .
C5E C6E H6E 120.7 . .
O1E C35E H3XX 109.5 . .
O1E C35E H3YY 109.5 . .
H3XX C35E H3YY 109.5 . .
O1E C35E H3ZZ 109.5 . .
H3XX C35E H3ZZ 109.5 . .
H3YY C35E H3ZZ 109.5 . .
C35J O1J C4J 117(2) . .
C2J C1J C6J 121(2) . .
C2J C1J N1E 120(2) . .
C6J C1J N1E 117(2) . .
C1J C2J C3J 120(2) . .
C1J C2J H2J 120.2 . .
C3J C2J H2J 120.2 . .
C4J C3J C2J 118(2) . .
C4J C3J H3J 120.9 . .
C2J C3J H3J 120.9 . .
C3J C4J C5J 121(2) . .
C3J C4J O1J 115(2) . .
C5J C4J O1J 119(2) . .
C4J C5J C6J 120(2) . .
C4J C5J H5J 120.2 . .
C6J C5J H5J 120.2 . .
C1J C6J C5J 116(2) . .
C1J C6J H6J 121.9 . .
C5J C6J H6J 121.9 . .
O1J C35J H3UU 109.5 . .
O1J C35J H3VV 109.5 . .
H3UU C35J H3VV 109.5 . .
O1J C35J H3WW 109.5 . .
H3UU C35J H3WW 109.5 . .
H3VV C35J H3WW 109.5 . .
C26E O2E C36E 122(2) . .
C26E O2E C36J 122(2) . .
C7E N1E C1E 117.1(11) . .
C7E N1E C1J 119.4(15) . .
C7E N1E Fe3 114.5(8) . .
C1E N1E Fe3 128.4(10) . .
C1J N1E Fe3 125.1(14) . .
C12E N2E C8E 117.9(8) . .
C12E N2E Fe3 128.2(6) . .
C8E N2E Fe3 113.4(6) . .
C17E N3E C21E 117.7(8) . .
C17E N3E Fe2 128.5(6) . .
C21E N3E Fe2 113.7(6) . .
C22E N4E C23E 120.6(9) . .
C22E N4E Fe2 113.3(7) . .
C23E N4E Fe2 125.8(7) . .
C13E N5E N6E 120.0(9) . .
C16E N6E N5E 119.3(9) . .
N1E C7E C8E 115.7(9) . .
N1E C7E H7E 122.1 . .
C8E C7E H7E 122.1 . .
N2E C8E C9E 122.2(8) . .
N2E C8E C7E 114.1(8) . .
C9E C8E C7E 123.7(8) . .
C8E C9E C10E 119.3(8) . .
C8E C9E H9E 120.3 . .
C10E C9E H9E 120.3 . .
C9E C10E C11E 119.6(8) . .
C9E C10E H10E 120.2 . .
C11E C10E H10E 120.2 . .
C10E C11E C12E 117.1(7) . .
C10E C11E C13E 124.5(8) . .
C12E C11E C13E 118.4(8) . .
N2E C12E C11E 123.9(8) . .
N2E C12E H12E 118.1 . .
C11E C12E H12E 118.1 . .
N5E C13E C14E 123.4(8) . .
N5E C13E C11E 111.8(8) . .
C14E C13E C11E 124.7(8) . .
C15E C14E C13E 116.3(7) . .
C15E C14E C29E 120.2(9) . .
C13E C14E C29E 123.4(9) . .
C16E C15E C14E 117.3(7) . .
C16E C15E C34E 121.7(9) . .
C14E C15E C34E 120.9(8) . .
N6E C16E C15E 123.4(7) . .
N6E C16E C18E 112.5(8) . .
C15E C16E C18E 124.0(8) . .
N3E C17E C18E 123.7(8) . .
N3E C17E H17E 118.1 . .
C18E C17E H17E 118.1 . .
C17E C18E C19E 117.4(7) . .
C17E C18E C16E 121.8(8) . .
C19E C18E C16E 120.8(8) . .
C20E C19E C18E 120.1(8) . .
C20E C19E H19E 119.9 . .
C18E C19E H19E 119.9 . .
C19E C20E C21E 118.4(8) . .
C19E C20E H20E 120.8 . .
C21E C20E H20E 120.8 . .
N3E C21E C20E 122.6(8) . .
N3E C21E C22E 114.3(8) . .
C20E C21E C22E 123.1(8) . .
N4E C22E C21E 117.9(9) . .
N4E C22E H22E 121.1 . .
C21E C22E H22E 121.1 . .
C24E C23E C28E 118.6(8) . .
C24E C23E N4E 121.3(9) . .
C28E C23E N4E 120.1(9) . .
C25E C24E C23E 120.7(9) . .
C25E C24E H24E 119.7 . .
C23E C24E H24E 119.7 . .
C26E C25E C24E 118.8(10) . .
C26E C25E H25E 120.6 . .
C24E C25E H25E 120.6 . .
C25E C26E C27E 122.4(10) . .
C25E C26E O2E 119.6(11) . .
C27E C26E O2E 118.1(11) . .
C26E C27E C28E 119.2(10) . .
C26E C27E H27E 120.4 . .
C28E C27E H27E 120.4 . .
C27E C28E C23E 120.3(9) . .
C27E C28E H28E 119.8 . .
C23E C28E H28E 119.8 . .
C14E C29E C30E 115.2(12) . .
C14E C29E H29G 108.5 . .
C30E C29E H29G 108.5 . .
C14E C29E H29H 108.5 . .
C30E C29E H29H 108.5 . .
H29G C29E H29H 107.5 . .
C31E C30E C29E 117.2(16) . .
C31E C30E H30G 108.0 . .
C29E C30E H30G 108.0 . .
C31E C30E H30H 108.0 . .
C29E C30E H30H 108.0 . .
H30G C30E H30H 107.2 . .
C32E C31E C30E 114.5(18) . .
C32E C31E H31G 108.6 . .
C30E C31E H31G 108.6 . .
C32E C31E H31H 108.6 . .
C30E C31E H31H 108.6 . .
H31G C31E H31H 107.6 . .
C31E C32E C33E 111.1(18) . .
C31E C32E H32G 109.4 . .
C33E C32E H32G 109.4 . .
C31E C32E H32H 109.4 . .
C33E C32E H32H 109.4 . .
H32G C32E H32H 108.0 . .
C34E C33E C32E 114.8(14) . .
C34E C33E H33G 108.6 . .
C32E C33E H33G 108.6 . .
C34E C33E H33H 108.6 . .
C32E C33E H33H 108.6 . .
H33G C33E H33H 107.6 . .
C15E C34E C33E 110.7(10) . .
C15E C34E H34G 109.5 . .
C33E C34E H34G 109.5 . .
C15E C34E H34H 109.5 . .
C33E C34E H34H 109.5 . .
H34G C34E H34H 108.1 . .
O2E C36E H6Z 109.5 . .
O2E C36E H6Y 109.5 . .
H6Z C36E H6Y 109.5 . .
O2E C36E H6X 109.5 . .
H6Z C36E H6X 109.5 . .
H6Y C36E H6X 109.5 . .
O2E C36J H36U 109.5 . .
O2E C36J H36V 109.5 . .
H36U C36J H36V 109.5 . .
O2E C36J H36W 109.5 . .
H36U C36J H36W 109.5 . .
H36V C36J H36W 109.5 . .
C4F O1F C35F 116(3) . .
C26F O2F C36K 115(3) . .
C26F O2F C36F 130(5) . .
C7F N1F C1F 117.8(8) . .
C7F N1F Fe2 114.5(7) . .
C1F N1F Fe2 127.7(7) . .
C12F N2F C8F 116.2(7) . .
C12F N2F Fe2 129.3(6) . .
C8F N2F Fe2 114.0(5) . .
C17F N3F C21F 117.9(7) . .
C17F N3F Fe4 129.0(6) . 2_655
C21F N3F Fe4 112.7(6) . 2_655
C22F N4F C23F 115.4(10) . .
C22F N4F Fe4 114.4(7) . 2_655
C23F N4F Fe4 130.2(8) . 2_655
C6F C1F C2F 119.5(9) . .
C6F C1F N1F 120.7(10) . .
C2F C1F N1F 119.8(10) . .
C3F C2F C1F 120.0(10) . .
C3F C2F H2F 120.0 . .
C1F C2F H2F 120.0 . .
C4F C3F C2F 118.1(11) . .
C4F C3F H3F 120.9 . .
C2F C3F H3F 120.9 . .
C3F C4F C5F 124.1(10) . .
C3F C4F O1F 119.6(14) . .
C5F C4F O1F 116.1(13) . .
C4F C5F C6F 116.6(11) . .
C4F C5F H5F 121.7 . .
C6F C5F H5F 121.7 . .
C1F C6F C5F 121.7(10) . .
C1F C6F H6F 119.2 . .
C5F C6F H6F 119.2 . .
N1F C7F C8F 117.6(8) . .
N1F C7F H7F 121.2 . .
C8F C7F H7F 121.2 . .
N2F C8F C9F 123.4(7) . .
N2F C8F C7F 113.3(7) . .
C9F C8F C7F 123.3(7) . .
C8F C9F C10F 119.4(7) . .
C8F C9F H9F 120.3 . .
C10F C9F H9F 120.3 . .
C9F C10F C11F 118.4(7) . .
C9F C10F H10F 120.8 . .
C11F C10F H10F 120.8 . .
C12F C11F C10F 117.1(6) . .
C12F C11F C13F 121.2(8) . .
C10F C11F C13F 121.0(8) . .
C12F C11F C13I 119.5(7) . .
C10F C11F C13I 122.8(8) . .
N2F C12F C11F 125.5(8) . .
N2F C12F H12F 117.3 . .
C11F C12F H12F 117.3 . .
N3F C17F C18F 123.3(7) . .
N3F C17F H17F 118.4 . .
C18F C17F H17F 118.4 . .
C19F C18F C17F 117.9(6) . .
C19F C18F C16I 122.4(6) . .
C17F C18F C16I 119.3(6) . .
C19F C18F C16F 121.5(8) . .
C17F C18F C16F 119.6(8) . .
C18F C19F C20F 119.8(7) . .
C18F C19F H19F 120.1 . .
C20F C19F H19F 120.1 . .
C21F C20F C19F 118.0(7) . .
C21F C20F H20F 121.0 . .
C19F C20F H20F 121.0 . .
N3F C21F C20F 123.1(7) . .
N3F C21F C22F 113.6(7) . .
C20F C21F C22F 123.4(8) . .
N4F C22F C21F 117.3(9) . .
N4F C22F H22F 121.4 . .
C21F C22F H22F 121.4 . .
C28F C23F C24F 120.2(9) . .
C28F C23F N4F 118.2(12) . .
C24F C23F N4F 121.5(11) . .
C25F C24F C23F 119.9(10) . .
C25F C24F H24F 120.1 . .
C23F C24F H24F 120.1 . .
C26F C25F C24F 117.7(11) . .
C26F C25F H25F 121.2 . .
C24F C25F H25F 121.2 . .
C27F C26F C25F 124.7(11) . .
C27F C26F O2F 118.0(14) . .
C25F C26F O2F 117.2(14) . .
C26F C27F C28F 117.5(11) . .
C26F C27F H27F 121.2 . .
C28F C27F H27F 121.2 . .
C23F C28F C27F 120.0(10) . .
C23F C28F H28F 120.0 . .
C27F C28F H28F 120.0 . .
O1F C35F H35J 107.8 . .
O1F C35F H35K 109.9 . .
H35J C35F H35K 109.5 . .
O1F C35F H35L 110.7 . .
H35J C35F H35L 109.5 . .
H35K C35F H35L 109.5 . .
O2F C36F H36Z 109.5 . .
O2F C36F H36X 109.5 . .
H36Z C36F H36X 109.5 . .
O2F C36F H36Y 109.5 . .
H36Z C36F H36Y 109.5 . .
H36X C36F H36Y 109.5 . .
O2F C36K H36D 111.2 . .
O2F C36K H36E 112.8 . .
H36D C36K H36E 109.5 . .
O2F C36K H36F 104.3 . .
H36D C36K H36F 109.5 . .
H36E C36K H36F 109.5 . .
C13F N5F N6F 121.5(12) . .
N5F N6F C16F 120.2(12) . .
N5F C13F C14F 122.4(9) . .
N5F C13F C11F 111.7(9) . .
C14F C13F C11F 125.8(9) . .
C15F C14F C13F 116.6(9) . .
C15F C14F C29F 119.9(10) . .
C13F C14F C29F 123.5(11) . .
C14F C15F C16F 117.0(9) . .
C14F C15F C34F 119.7(10) . .
C16F C15F C34F 123.3(12) . .
N6F C16F C15F 122.3(9) . .
N6F C16F C18F 113.1(10) . .
C15F C16F C18F 124.6(9) . .
C14F C29F C30F 115.0(14) . .
C14F C29F H29W 108.5 . .
C30F C29F H29W 108.5 . .
C14F C29F H29Q 108.5 . .
C30F C29F H29Q 108.5 . .
H29W C29F H29Q 107.5 . .
C31F C30F C29F 118.7(19) . .
C31F C30F H30Z 107.6 . .
C29F C30F H30Z 107.6 . .
C31F C30F H30Y 107.6 . .
C29F C30F H30Y 107.6 . .
H30Z C30F H30Y 107.1 . .
C32F C31F C30F 120(2) . .
C32F C31F H31Z 107.3 . .
C30F C31F H31Z 107.3 . .
C32F C31F H31Y 107.3 . .
C30F C31F H31Y 107.3 . .
H31Z C31F H31Y 106.9 . .
C31F C32F C33F 115(2) . .
C31F C32F H32Z 108.6 . .
C33F C32F H32Z 108.6 . .
C31F C32F H32Y 108.6 . .
C33F C32F H32Y 108.6 . .
H32Z C32F H32Y 107.6 . .
C32F C33F C34F 112.1(18) . .
C32F C33F H33Z 109.2 . .
C34F C33F H33Z 109.2 . .
C32F C33F H33Y 109.2 . .
C34F C33F H33Y 109.2 . .
H33Z C33F H33Y 107.9 . .
C15F C34F C33F 111.4(15) . .
C15F C34F H34Z 109.4 . .
C33F C34F H34Z 109.4 . .
C15F C34F H34Y 109.4 . .
C33F C34F H34Y 109.4 . .
H34Z C34F H34Y 108.0 . .
N6I N5I C13I 119.9(10) . .
N5I N6I C16I 121.9(10) . .
N5I C13I C14I 122.5(7) . .
N5I C13I C11F 113.5(8) . .
C14I C13I C11F 124.0(9) . .
C15I C14I C13I 117.2(8) . .
C15I C14I C29I 120.1(10) . .
C13I C14I C29I 122.6(10) . .
C16I C15I C14I 116.3(7) . .
C16I C15I C34I 123.2(11) . .
C14I C15I C34I 120.4(10) . .
N6I C16I C15I 121.9(7) . .
N6I C16I C18F 112.5(8) . .
C15I C16I C18F 125.6(7) . .
C14I C29I C30I 115.3(15) . .
C14I C29I H29U 108.4 . .
C30I C29I H29U 108.4 . .
C14I C29I H29V 108.4 . .
C30I C29I H29V 108.4 . .
H29U C29I H29V 107.5 . .
C31I C30I C29I 112.7(19) . .
C31I C30I H30X 109.1 . .
C29I C30I H30X 109.1 . .
C31I C30I H30W 109.1 . .
C29I C30I H30W 109.1 . .
H30X C30I H30W 107.8 . .
C32I C31I C30I 124(2) . .
C32I C31I H31W 106.2 . .
C30I C31I H31W 106.2 . .
C32I C31I H31X 106.2 . .
C30I C31I H31X 106.2 . .
H31W C31I H31X 106.4 . .
C31I C32I C33I 122(2) . .
C31I C32I H3X 106.9 . .
C33I C32I H3X 106.9 . .
C31I C32I H3W 106.9 . .
C33I C32I H3W 106.9 . .
H3X C32I H3W 106.7 . .
C32I C33I C34I 113.4(19) . .
C32I C33I H33W 108.9 . .
C34I C33I H33W 108.9 . .
C32I C33I H33X 108.9 . .
C34I C33I H33X 108.9 . .
H33W C33I H33X 107.7 . .
C15I C34I C33I 113.9(15) . .
C15I C34I H34X 108.8 . .
C33I C34I H34X 108.8 . .
C15I C34I H34W 108.8 . .
C33I C34I H34W 108.8 . .
H34X C34I H34W 107.7 . .
C4G O1G C35G 123.4(18) . .
C7G N1G C1G 118.2(10) . .
C7G N1G Fe3 112.7(7) . .
C1G N1G Fe3 128.9(8) . .
C12G N2G C8G 116.7(7) . .
C12G N2G Fe3 129.4(6) . .
C8G N2G Fe3 113.3(6) . .
C2G C1G C6G 117.4(9) . .
C2G C1G N1G 122.8(11) . .
C6G C1G N1G 119.7(11) . .
C1G C2G C3G 120.3(10) . .
C1G C2G H2G 119.8 . .
C3G C2G H2G 119.8 . .
C4G C3G C2G 120.0(11) . .
C4G C3G H3G 120.0 . .
C2G C3G H3G 120.0 . .
C3G C4G C5G 121.8(10) . .
C3G C4G O1G 119.4(13) . .
C5G C4G O1G 118.6(13) . .
C4G C5G C6G 117.9(11) . .
C4G C5G H5G 121.0 . .
C6G C5G H5G 121.0 . .
C5G C6G C1G 122.3(10) . .
C5G C6G H6G 118.8 . .
C1G C6G H6G 118.8 . .
N1G C7G C8G 118.2(9) . .
N1G C7G H7G 120.9 . .
C8G C7G H7G 120.9 . .
N2G C8G C9G 122.5(7) . .
N2G C8G C7G 114.0(8) . .
C9G C8G C7G 123.5(8) . .
C10G C9G C8G 119.3(8) . .
C10G C9G H9G 120.3 . .
C8G C9G H9G 120.3 . .
C11G C10G C9G 119.0(7) . .
C11G C10G H10G 120.5 . .
C9G C10G H10G 120.5 . .
C10G C11G C12G 117.4(5) . .
C10G C11G C13G 123.0(7) . .
C12G C11G C13G 118.3(7) . .
N2G C12G C11G 125.1(7) . .
N2G C12G H12G 117.5 . .
C11G C12G H12G 117.5 . .
C13G N5G N6G 118.8(9) . .
C16G N6G N5G 122.0(8) . .
N5G C13G C14G 123.2(7) . .
N5G C13G C11G 111.6(7) . .
C14G C13G C11G 125.2(7) . .
C13G C14G C15G 117.5(6) . .
C13G C14G C29G 122.9(8) . .
C15G C14G C29G 119.7(7) . .
C14G C15G C16G 116.6(6) . .
C14G C15G C34G 118.8(7) . .
C16G C15G C34G 124.5(8) . .
N6G C16G C15G 121.9(6) . .
C14G C29G C30G 113.0(15) . .
C14G C29G H29O 109.0 . .
C30G C29G H29O 109.0 . .
C14G C29G H29P 109.0 . .
C30G C29G H29P 109.0 . .
H29O C29G H29P 107.8 . .
C31G C30G C29G 112.7(18) . .
C31G C30G H30I 109.0 . .
C29G C30G H30I 109.0 . .
C31G C30G H30J 109.0 . .
C29G C30G H30J 109.0 . .
H30I C30G H30J 107.8 . .
C32G C31G C30G 122(3) . .
C32G C31G H31I 106.8 . .
C30G C31G H31I 106.8 . .
C32G C31G H31J 106.8 . .
C30G C31G H31J 106.8 . .
H31I C31G H31J 106.7 . .
C31G C32G C33G 122(3) . .
C31G C32G H32U 106.9 . .
C33G C32G H32U 106.9 . .
C31G C32G H32V 106.9 . .
C33G C32G H32V 106.9 . .
H32U C32G H32V 106.7 . .
C32G C33G C34G 116(2) . .
C32G C33G H33U 108.3 . .
C34G C33G H33U 108.3 . .
C32G C33G H33V 108.3 . .
C34G C33G H33V 108.3 . .
H33U C33G H33V 107.4 . .
C15G C34G C33G 115.9(15) . .
C15G C34G H34U 108.3 . .
C33G C34G H34U 108.3 . .
C15G C34G H34V 108.3 . .
C33G C34G H34V 108.3 . .
H34U C34G H34V 107.4 . .
O1G C35G H35A 109.5 . .
O1G C35G H35B 109.5 . .
H35A C35G H35B 109.5 . .
O1G C35G H35C 109.5 . .
H35A C35G H35C 109.5 . .
H35B C35G H35C 109.5 . .
C4H O1H C35H 118.3(10) . .
C7H N1H C1H 117.8(7) . .
C7H N1H Fe1 114.0(6) . .
C1H N1H Fe1 128.0(6) . .
C12H N2H C8H 116.8(6) . .
C12H N2H Fe1 128.7(5) . .
C8H N2H Fe1 114.1(5) . .
C6H C1H C2H 119.0(7) . .
C6H C1H N1H 120.3(7) . .
C2H C1H N1H 120.6(7) . .
C3H C2H C1H 120.1(8) . .
C3H C2H H2H 119.9 . .
C1H C2H H2H 119.9 . .
C4H C3H C2H 119.4(8) . .
C4H C3H H3H 120.3 . .
C2H C3H H3H 120.3 . .
C3H C4H C5H 121.9(8) . .
C3H C4H O1H 115.3(8) . .
C5H C4H O1H 122.9(9) . .
C4H C5H C6H 118.9(8) . .
C4H C5H H5H 120.6 . .
C6H C5H H5H 120.6 . .
C5H C6H C1H 120.7(8) . .
C5H C6H H6H 119.7 . .
C1H C6H H6H 119.7 . .
N1H C7H C8H 117.0(8) . .
N1H C7H H7H 121.5 . .
C8H C7H H7H 121.5 . .
N2H C8H C9H 123.9(6) . .
N2H C8H C7H 113.9(7) . .
C9H C8H C7H 122.2(7) . .
C10H C9H C8H 118.2(7) . .
C10H C9H H9H 120.9 . .
C8H C9H H9H 120.9 . .
C11H C10H C9H 119.1(7) . .
C11H C10H H10H 120.5 . .
C9H C10H H10H 120.5 . .
C10H C11H C12H 118.5(5) . .
C10H C11H C13H 122.3(8) . .
C12H C11H C13H 119.1(8) . .
N2H C12H C11H 123.5(7) . .
N2H C12H H12H 118.2 . .
C11H C12H H12H 118.2 . .
O1H C35H H35M 109.5 . .
O1H C35H H35N 109.5 . .
H35M C35H H35N 109.5 . .
O1H C35H H35O 109.5 . .
H35M C35H H35O 109.5 . .
H35N C35H H35O 109.5 . .
C13H N5H N6H 120.4(11) . .
C16H N6H N5H 119.6(11) . .
N5H C13H C14H 122.7(8) . .
N5H C13H C11H 117.5(10) . .
C14H C13H C11H 119.8(9) . .
C15H C14H C13H 116.9(9) . .
C15H C14H C29H 119.7(12) . .
C13H C14H C29H 123.1(13) . .
C14H C15H C16H 117.7(9) . .
C14H C15H C34H 120.2(12) . .
C16H C15H C34H 121.8(13) . .
N6H C16H C15H 122.6(8) . .
C14H C29H C30H 114.7(16) . .
C14H C29H H29K 108.6 . .
C30H C29H H29K 108.6 . .
C14H C29H H29L 108.6 . .
C30H C29H H29L 108.6 . .
H29K C29H H29L 107.6 . .
C30H C31H C32H 120(3) . .
C30H C31H H31T 107.3 . .
C32H C31H H31T 107.3 . .
C30H C31H H31S 107.3 . .
C32H C31H H31S 107.3 . .
H31T C31H H31S 106.9 . .
C34H C33H C32H 111(2) . .
C34H C33H H33T 109.4 . .
C32H C33H H33T 109.4 . .
C34H C33H H33S 109.4 . .
C32H C33H H33S 109.4 . .
H33T C33H H33S 108.0 . .
C31H C30H C29H 118(2) . .
C31H C30H H30T 107.9 . .
C29H C30H H30T 107.9 . .
C31H C30H H30S 107.9 . .
C29H C30H H30S 107.9 . .
H30T C30H H30S 107.2 . .
C31H C32H C33H 111(3) . .
C31H C32H H32W 109.4 . .
C33H C32H H32W 109.4 . .
C31H C32H H32Q 109.4 . .
C33H C32H H32Q 109.4 . .
H32W C32H H32Q 108.0 . .
C15H C34H C33H 114.3(17) . .
C15H C34H H34S 108.7 . .
C33H C34H H34S 108.7 . .
C15H C34H H34T 108.7 . .
C33H C34H H34T 108.7 . .
H34S C34H H34T 107.6 . .
C2U C1U C6U 120.0 . .
C2U C1U H1U 120.0 . .
C6U C1U H1U 120.0 . .
C1U C2U C3U 120.0 . .
C1U C2U H2U 120.0 . .
C3U C2U H2U 120.0 . .
C4U C3U C2U 120.0 . .
C4U C3U H3U 120.0 . .
C2U C3U H3U 120.0 . .
C3U C4U C5U 120.0 . .
C3U C4U H4U 120.0 . .
C5U C4U H4U 120.0 . .
C6U C5U C4U 120.0 . .
C6U C5U H5U 120.0 . .
C4U C5U H5U 120.0 . .
C5U C6U C1U 120.0 . .
C5U C6U H6U 120.0 . .
C1U C6U H6U 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 . .
C8U C9U C10U 120.0 . .
C8U C9U H9U 120.0 . .
C10U C9U H9U 120.0 . .
C11U C10U C9U 120.0 . .
C11U C10U H10U 120.0 . .
C9U 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 . .
C8V C7V C12V 120.0 . .
C8V C7V H7V 120.0 . .
C12V C7V H7V 120.0 . .
C9V C8V C7V 120.0 . .
C9V C8V H8V 120.0 . .
C7V C8V H8V 120.0 . .
C10V C9V C8V 120.0 . .
C10V C9V H9V 120.0 . .
C8V C9V H9V 120.0 . .
C9V C10V C11V 120.0 . .
C9V C10V H10V 120.0 . .
C11V C10V H10V 120.0 . .
C12V C11V C10V 120.0 . .
C12V C11V H11V 120.0 . .
C10V C11V H11V 120.0 . .
C11V C12V C7V 120.0 . .
C11V C12V H12V 120.0 . .
C7V C12V H12V 120.0 . .
C14U C13U C18U 120.0 . .
C14U C13U H13U 120.0 . .
C18U C13U H13U 120.0 . .
C13U C14U C15U 120.0 . .
C13U C14U H14U 120.0 . .
C15U C14U H14U 120.0 . .
C16U C15U C14U 120.0 . .
C16U C15U H15U 120.0 . .
C14U C15U H15U 120.0 . .
C17U C16U C15U 120.0 . .
C17U C16U H16U 120.0 . .
C15U C16U H16U 120.0 . .
C16U C17U C18U 120.0 . .
C16U C17U H17U 120.0 . .
C18U C17U H17U 120.0 . .
C17U C18U C13U 120.0 . .
C17U C18U H18U 120.0 . .
C13U C18U H18U 120.0 . .
N1S C1S C2S 171(5) . .
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 . .
F6 P1 F5 90.1(2) . .
F6 P1 F2 89.4(11) . .
F5 P1 F2 90.2(3) . .
F6 P1 F4 176.0(11) . .
F5 P1 F4 90.0(2) . .
F2 P1 F4 86.6(10) . .
F6 P1 F1 100.3(11) . .
F5 P1 F1 90.0(3) . .
F2 P1 F1 170.3(12) . .
F4 P1 F1 83.7(10) . .
F6 P1 F3 90.0(2) . .
F5 P1 F3 179.8(5) . .
F2 P1 F3 90.0(3) . .
F4 P1 F3 89.9(2) . .
F1 P1 F3 89.8(3) . .
F6' P1' F4' 173.7(14) . .
F6' P1' F2' 87.1(11) . .
F4' P1' F2' 88.8(11) . .
F6' P1' F1' 93.0(11) . .
F4' P1' F1' 91.4(11) . .
F2' P1' F1' 177.3(13) . .
F6' P1' F3' 91.1(12) . .
F4' P1' F3' 93.8(12) . .
F2' P1' F3' 91.7(11) . .
F1' P1' F3' 85.6(11) . .
F6' P1' F5' 87.8(11) . .
F4' P1' F5' 87.4(11) . .
F2' P1' F5' 88.2(11) . .
F1' P1' F5' 94.5(11) . .
F3' P1' F5' 178.8(14) . .
F12 P2 F11 90.2(2) . .
F12 P2 F7 86.2(8) . .
F11 P2 F7 90.1(2) . .
F12 P2 F9 178.3(9) . .
F11 P2 F9 90.0(2) . .
F7 P2 F9 92.0(8) . .
F12 P2 F8 88.5(7) . .
F11 P2 F8 90.0(2) . .
F7 P2 F8 174.7(8) . .
F9 P2 F8 93.2(8) . .
F12 P2 F10 89.9(2) . .
F11 P2 F10 179.9(3) . .
F7 P2 F10 90.0(2) . .
F9 P2 F10 89.9(2) . .
F8 P2 F10 89.9(2) . .
F12' P2' F9' 177.0(16) . .
F12' P2' F11' 88.3(13) . .
F9' P2' F11' 94.7(14) . .
F12' P2' F7' 88.4(12) . .
F9' P2' F7' 92.0(13) . .
F11' P2' F7' 88.0(12) . .
F12' P2' F10' 85.3(12) . .
F9' P2' F10' 91.7(13) . .
F11' P2' F10' 173.4(15) . .
F7' P2' F10' 90.1(12) . .
F12' P2' F8' 89.9(12) . .
F9' P2' F8' 89.9(13) . .
F11' P2' F8' 87.1(12) . .
F7' P2' F8' 174.8(15) . .
F10' P2' F8' 94.6(13) . .
F13 P3 F15 87.4(17) . .
F13 P3 F16 173(2) . .
F15 P3 F16 95(2) . .
F13 P3 F14 80.4(16) . .
F15 P3 F14 98.8(18) . .
F16 P3 F14 93.0(18) . .
F13 P3 F18 93.7(19) . .
F15 P3 F18 178(2) . .
F16 P3 F18 83.8(16) . .
F14 P3 F18 83.5(17) . .
F13 P3 F17 95.2(17) . .
F15 P3 F17 91.2(17) . .
F16 P3 F17 91.0(17) . .
F14 P3 F17 169(2) . .
F18 P3 F17 86.6(16) . .
F13' P3' F15' 87.6(17) . .
F13' P3' F16' 174(2) . .
F15' P3' F16' 95(2) . .
F13' P3' F18' 94(2) . .
F15' P3' F18' 178(2) . .
F16' P3' F18' 83.4(17) . .
F13' P3' F14' 81.9(17) . .
F15' P3' F14' 97.9(19) . .
F16' P3' F14' 91.9(18) . .
F18' P3' F14' 81.1(17) . .
F13' P3' F17' 96.6(18) . .
F15' P3' F17' 92.0(18) . .
F16' P3' F17' 89.2(17) . .
F18' P3' F17' 89.1(16) . .
F14' P3' F17' 170(2) . .
F21 P4 F22 93.9 . .
F21 P4 F23 89.5 . .
F22 P4 F23 176.6 . .
F21 P4 F20 178.40(6) . .
F22 P4 F20 87.7 . .
F23 P4 F20 88.9 . .
F21 P4 F19 90.8 . .
F22 P4 F19 90.7 . .
F23 P4 F19 88.5 . .
F20 P4 F19 89.4 . .
F21 P4 F24 90.5 . .
F22 P4 F24 90.4 . .
F23 P4 F24 90.3 . .
F20 P4 F24 89.3 . .
F19 P4 F24 178.2 . .
F30 P5 F27 96(2) . .
F30 P5 F26 92(2) . .
F27 P5 F26 98(2) . .
F30 P5 F28 172(2) . .
F27 P5 F28 91(2) . .
F26 P5 F28 84.8(19) . .
F30 P5 F25 92(2) . .
F27 P5 F25 172(2) . .
F26 P5 F25 84.8(15) . .
F28 P5 F25 81(2) . .
F30 P5 F29 93(2) . .
F27 P5 F29 97(2) . .
F26 P5 F29 164(3) . .
F28 P5 F29 88.6(19) . .
F25 P5 F29 79.9(14) . .
F30' P5' F27' 97(2) . .
F30' P5' F26' 92(2) . .
F27' P5' F26' 96(3) . .
F30' P5' F25' 93(2) . .
F27' P5' F25' 169(2) . .
F26' P5' F25' 87(2) . .
F30' P5' F28' 172(3) . .
F27' P5' F28' 91(2) . .
F26' P5' F28' 85(2) . .
F25' P5' F28' 80(2) . .
F30' P5' F29' 92(2) . .
F27' P5' F29' 95(2) . .
F26' P5' F29' 167(3) . .
F25' P5' F29' 80.2(19) . .
F28' P5' F29' 89(2) . .
F39 P7 F37 90.5(3) . .
F39 P7 F40 90.4(3) . .
F37 P7 F40 179.0(5) . .
F39 P7 F42 176.6(8) . .
F37 P7 F42 88.4(6) . .
F40 P7 F42 90.6(6) . .
F39 P7 F41 93.4(9) . .
F37 P7 F41 90.0(2) . .
F40 P7 F41 90.1(2) . .
F42 P7 F41 89.8(3) . .
F39 P7 F38 86.9(9) . .
F37 P7 F38 90.0(2) . .
F40 P7 F38 89.9(2) . .
F42 P7 F38 89.8(3) . .
F41 P7 F38 179.7(5) . .
F39' P7' F40' 93.8(12) . .
F39' P7' F37' 98.4(13) . .
F40' P7' F37' 167.8(14) . .
F39' P7' F41' 94.7(12) . .
F40' P7' F41' 90.8(11) . .
F37' P7' F41' 88.6(11) . .
F39' P7' F38' 89.0(11) . .
F40' P7' F38' 89.6(11) . .
F37' P7' F38' 90.2(11) . .
F41' P7' F38' 176.3(13) . .
F39' P7' F42' 177.7(14) . .
F40' P7' F42' 85.1(12) . .
F37' P7' F42' 82.7(12) . .
F41' P7' F42' 87.3(11) . .
F38' P7' F42' 89.0(12) . .
F46 P8 F47 90.2(3) . .
F46 P8 F44 90.3(3) . .
F47 P8 F44 179.5(5) . .
F46 P8 F45 90.1(2) . .
F47 P8 F45 90.0(2) . .
F44 P8 F45 89.9(2) . .
F46 P8 F43 178.0(11) . .
F47 P8 F43 87.8(10) . .
F44 P8 F43 91.7(10) . .
F45 P8 F43 90.0(2) . .
F46 P8 F48 90.0(2) . .
F47 P8 F48 90.0(2) . .
F44 P8 F48 90.0(2) . .
F45 P8 F48 179.9(4) . .
F43 P8 F48 89.9(2) . .
F46' P8' F47' 89.2(10) . .
F46' P8' F44' 93.0(9) . .
F47' P8' F44' 176.9(12) . .
F46' P8' F43' 176.0(13) . .
F47' P8' F43' 88.9(10) . .
F44' P8' F43' 89.0(9) . .
F46' P8' F45' 95.2(10) . .
F47' P8' F45' 90.9(10) . .
F44' P8' F45' 86.7(9) . .
F43' P8' F45' 88.3(10) . .
F46' P8' F48' 89.3(11) . .
F47' P8' F48' 87.6(9) . .
F44' P8' F48' 94.6(9) . .
F43' P8' F48' 87.2(9) . .
F45' P8' F48' 175.2(11) . .
F53 P9 F52 168.0(15) . .
F53 P9 F49 97.3(11) . .
F52 P9 F49 94.1(9) . .
F53 P9 F50 89.5(12) . .
F52 P9 F50 94.2(18) . .
F49 P9 F50 91.0(15) . .
F53 P9 F51 78.8(15) . .
F52 P9 F51 89.7(10) . .
F49 P9 F51 175.8(13) . .
F50 P9 F51 90.6(15) . .
F53 P9 F54 85.1(11) . .
F52 P9 F54 90(2) . .
F49 P9 F54 96.2(15) . .
F50 P9 F54 171.5(18) . .
F51 P9 F54 81.9(16) . .
F55 P10 F59 91.6(11) . .
F55 P10 F56 89.6(6) . .
F59 P10 F56 178.1(14) . .
F55 P10 F60 92.0(11) . .
F59 P10 F60 89.6(7) . .
F56 P10 F60 88.9(14) . .
F55 P10 F57 89.7(6) . .
F59 P10 F57 92.2(14) . .
F56 P10 F57 89.3(7) . .
F60 P10 F57 177.6(12) . .
F55 P10 F58 178.6(10) . .
F59 P10 F58 89.4(6) . .
F56 P10 F58 89.4(6) . .
F60 P10 F58 89.0(6) . .
F57 P10 F58 89.3(6) . .
F55' P10' F57' 89.6(6) . .
F55' P10' F59' 91.8(10) . .
F57' P10' F59' 91.6(11) . .
F55' P10' F56' 89.4(6) . .
F57' P10' F56' 89.6(6) . .
F59' P10' F56' 178.3(11) . .
F55' P10' F60' 91.7(10) . .
F57' P10' F60' 178.4(10) . .
F59' P10' F60' 89.4(6) . .
F56' P10' F60' 89.4(12) . .
F55' P10' F58' 178.5(9) . .
F57' P10' F58' 89.5(6) . .
F59' P10' F58' 89.4(6) . .
F56' P10' F58' 89.4(6) . .
F60' P10' F58' 89.2(6) . .
C6Y N1Y C14Y 111(2) . .
C6Y N1Y C10Y 109.4(19) . .
C14Y N1Y C10Y 107.4(19) . .
C6Y N1Y C2Y 108(2) . .
C14Y N1Y C2Y 111(2) . .
C10Y N1Y C2Y 110(2) . .
C3Y C2Y N1Y 116(2) . .
C3Y C2Y H2YA 108.4 . .
N1Y C2Y H2YA 108.4 . .
C3Y C2Y H2YB 108.4 . .
N1Y C2Y H2YB 108.4 . .
H2YA C2Y H2YB 107.4 . .
C2Y C3Y C4Y 114(3) . .
C2Y C3Y H3YA 108.7 . .
C4Y C3Y H3YA 108.7 . .
C2Y C3Y H3YB 108.7 . .
C4Y C3Y H3YB 108.7 . .
H3YA C3Y H3YB 107.6 . .
C5Y C4Y C3Y 112(3) . .
C5Y C4Y H4YA 109.2 . .
C3Y C4Y H4YA 109.2 . .
C5Y C4Y H4YB 109.2 . .
C3Y C4Y H4YB 109.2 . .
H4YA C4Y H4YB 107.9 . .
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 122(2) . .
C7Y C6Y H6YA 106.8 . .
N1Y C6Y H6YA 106.8 . .
C7Y C6Y H6YB 106.8 . .
N1Y C6Y H6YB 106.8 . .
H6YA C6Y H6YB 106.6 . .
C6Y C7Y C8Y 105(2) . .
C6Y C7Y H7YA 110.8 . .
C8Y C7Y H7YA 110.8 . .
C6Y C7Y H7YB 110.8 . .
C8Y C7Y H7YB 110.8 . .
H7YA C7Y H7YB 108.8 . .
C9Y C8Y C7Y 105(2) . .
C9Y C8Y H8YA 110.7 . .
C7Y C8Y H8YA 110.7 . .
C9Y C8Y H8YB 110.7 . .
C7Y C8Y H8YB 110.7 . .
H8YA C8Y H8YB 108.8 . .
C8Y C9Y H9YA 109.5 . .
C8Y C9Y H9YB 109.5 . .
H9YA C9Y H9YB 109.5 . .
C8Y C9Y H9YC 109.5 . .
H9YA C9Y H9YC 109.5 . .
H9YB C9Y H9YC 109.5 . .
C11Y C10Y N1Y 116(2) . .
C11Y C10Y H10X 108.2 . .
N1Y C10Y H10X 108.2 . .
C11Y C10Y H10Y 108.2 . .
N1Y C10Y H10Y 108.2 . .
H10X C10Y H10Y 107.3 . .
N1Y C14Y C15Y 113(2) . .
N1Y C14Y H14P 108.9 . .
C15Y C14Y H14P 108.9 . .
N1Y C14Y H14Q 108.9 . .
C15Y C14Y H14Q 108.9 . .
H14P C14Y H14Q 107.7 . .
C10Y C11Y C12Y 112(3) . .
C10Y C11Y H11A 109.2 . .
C12Y C11Y H11A 109.2 . .
C10Y C11Y H11B 109.2 . .
C12Y C11Y H11B 109.2 . .
H11A C11Y H11B 107.9 . .
C13Y C12Y C11Y 116(3) . .
C13Y C12Y H12Z 108.3 . .
C11Y C12Y H12Z 108.3 . .
C13Y C12Y H12Y 108.3 . .
C11Y C12Y H12Y 108.3 . .
H12Z C12Y H12Y 107.4 . .
C12Y C13Y H13A 109.5 . .
C12Y C13Y H13B 109.5 . .
H13A C13Y H13B 109.5 . .
C12Y C13Y H13C 109.5 . .
H13A C13Y H13C 109.5 . .
H13B C13Y H13C 109.5 . .
C16Y C15Y C14Y 110(3) . .
C16Y C15Y H15Z 109.7 . .
C14Y C15Y H15Z 109.7 . .
C16Y C15Y H15Y 109.7 . .
C14Y C15Y H15Y 109.7 . .
H15Z C15Y H15Y 108.2 . .
C15Y C16Y C17Y 111(3) . .
C15Y C16Y H1T 109.5 . .
C17Y C16Y H1T 109.5 . .
C15Y C16Y H1S 109.5 . .
C17Y C16Y H1S 109.5 . .
H1T C16Y H1S 108.1 . .
C16Y C17Y H17A 109.5 . .
C16Y C17Y H17B 109.5 . .
H17A C17Y H17B 109.5 . .
C16Y C17Y H17C 109.5 . .
H17A C17Y H17C 109.5 . .
H17B C17Y H17C 109.5 . .
C10Z N1Z C14Z 102.6(19) . .
C10Z N1Z C6Z 113(2) . .
C14Z N1Z C6Z 115(2) . .
C10Z N1Z C2Z 110(2) . .
C14Z N1Z C2Z 110(2) . .
C6Z N1Z C2Z 105(2) . .
C3Z C2Z N1Z 114(2) . .
C3Z C2Z H2ZA 108.7 . .
N1Z C2Z H2ZA 108.7 . .
C3Z C2Z H2ZB 108.7 . .
N1Z C2Z H2ZB 108.7 . .
H2ZA C2Z H2ZB 107.6 . .
C2Z C3Z C4Z 111(3) . .
C2Z C3Z H3ZA 109.5 . .
C4Z C3Z H3ZA 109.5 . .
C2Z C3Z H3ZB 109.5 . .
C4Z C3Z H3ZB 109.5 . .
H3ZA C3Z H3ZB 108.1 . .
C5Z C4Z C3Z 109(3) . .
C5Z C4Z H4ZA 109.8 . .
C3Z C4Z H4ZA 109.8 . .
C5Z C4Z H4ZB 109.8 . .
C3Z C4Z H4ZB 109.8 . .
H4ZA C4Z H4ZB 108.2 . .
C4Z C5Z H5ZA 109.5 . .
C4Z C5Z H5ZB 109.5 . .
H5ZA C5Z H5ZB 109.5 . .
C4Z C5Z H5ZC 109.5 . .
H5ZA C5Z H5ZC 109.5 . .
H5ZB C5Z H5ZC 109.5 . .
C7Z C6Z N1Z 114(2) . .
C7Z C6Z H6ZA 108.7 . .
N1Z C6Z H6ZA 108.7 . .
C7Z C6Z H6ZB 108.7 . .
N1Z C6Z H6ZB 108.7 . .
H6ZA C6Z H6ZB 107.6 . .
C6Z C7Z C8Z 116(3) . .
C6Z C7Z H7ZA 108.2 . .
C8Z C7Z H7ZA 108.2 . .
C6Z C7Z H7ZB 108.2 . .
C8Z C7Z H7ZB 108.2 . .
H7ZA C7Z H7ZB 107.4 . .
C9Z C8Z C7Z 104(3) . .
C9Z C8Z H8ZA 110.9 . .
C7Z C8Z H8ZA 110.9 . .
C9Z C8Z H8ZB 110.9 . .
C7Z C8Z H8ZB 110.9 . .
H8ZA C8Z H8ZB 108.9 . .
C8Z C9Z H9ZA 109.5 . .
C8Z C9Z H9ZB 109.5 . .
H9ZA C9Z H9ZB 109.5 . .
C8Z C9Z H9ZC 109.5 . .
H9ZA C9Z H9ZC 109.5 . .
H9ZB C9Z H9ZC 109.5 . .
C11Z C10Z N1Z 126(3) . .
C11Z C10Z H10A 105.9 . .
N1Z C10Z H10A 105.9 . .
C11Z C10Z H10B 105.9 . .
N1Z C10Z H10B 105.9 . .
H10A C10Z H10B 106.2 . .
C12Z C11Z C10Z 128(3) . .
C12Z C11Z H11C 105.2 . .
C10Z C11Z H11C 105.2 . .
C12Z C11Z H11D 105.2 . .
C10Z C11Z H11D 105.2 . .
H11C C11Z H11D 106.0 . .
C11Z C12Z C13Z 121(4) . .
C11Z C12Z H12I 107.1 . .
C13Z C12Z H12I 107.1 . .
C11Z C12Z H12J 107.1 . .
C13Z C12Z H12J 107.1 . .
H12I C12Z H12J 106.8 . .
C12Z C13Z H13D 109.5 . .
C12Z C13Z H13E 109.5 . .
H13D C13Z H13E 109.5 . .
C12Z C13Z H13F 109.5 . .
H13D C13Z H13F 109.5 . .
H13E C13Z H13F 109.5 . .
N1Z C14Z C15Z 112(2) . .
N1Z C14Z H14A 109.1 . .
C15Z C14Z H14A 109.1 . .
N1Z C14Z H14B 109.1 . .
C15Z C14Z H14B 109.1 . .
H14A C14Z H14B 107.9 . .
C14Z C15Z C16Z 108(3) . .
C14Z C15Z H15A 110.0 . .
C16Z C15Z H15A 110.0 . .
C14Z C15Z H15B 110.0 . .
C16Z C15Z H15B 110.0 . .
H15A C15Z H15B 108.4 . .
C17Z C16Z C15Z 113(3) . .
C17Z C16Z H16A 109.0 . .
C15Z C16Z H16A 109.0 . .
C17Z C16Z H16B 109.0 . .
C15Z C16Z H16B 109.0 . .
H16A C16Z H16B 107.8 . .
C16Z C17Z H17X 109.5 . .
C16Z C17Z H17Y 109.5 . .
H17X C17Z H17Y 109.5 . .
C16Z C17Z H17Z 109.5 . .
H17X C17Z H17Z 109.5 . .
H17Y C17Z H17Z 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2B 1.977(8) .
Fe1 N2H 1.995(7) .
Fe1 N1B 2.004(8) .
Fe1 N1H 2.015(8) .
Fe1 N2C 2.017(8) .
Fe1 N1C 2.018(9) .
Fe2 N3C 1.979(8) .
Fe2 N3E 2.001(8) .
Fe2 N1F 2.008(9) .
Fe2 N2F 2.016(7) .
Fe2 N4C 2.030(8) .
Fe2 N4E 2.040(9) .
Fe3 N2E 1.977(9) .
Fe3 N3D 1.977(9) .
Fe3 N1E 1.999(11) .
Fe3 N2G 2.001(8) .
Fe3 N1G 2.017(11) .
Fe3 N4D 2.024(10) .
Fe4 N4F 1.965(11) 2_655
Fe4 N2D 1.968(9) .
Fe4 N3B 1.989(8) .
Fe4 N4B 1.988(10) .
Fe4 N1D 2.012(10) .
Fe4 N3F 2.026(8) 2_655
O1B C4B 1.376(10) .
O1B C35B 1.407(13) .
O2B C26B 1.381(11) .
O2B C36B 1.438(14) .
N1B C7B 1.293(10) .
N1B C1B 1.430(7) .
N2B C12B 1.332(8) .
N2B C8B 1.349(7) .
N3B C17B 1.340(8) .
N3B C21B 1.345(7) .
N4B C22B 1.273(11) .
N4B C23B 1.429(8) .
N5B N6B 1.341(10) .
N5B C13B 1.342(10) .
N6B C16B 1.339(11) .
C1B C6B 1.386(9) .
C1B C2B 1.391(9) .
C2B C3B 1.393(8) .
C2B H2B 0.9500 .
C3B C4B 1.360(12) .
C3B H3B 0.9500 .
C4B C5B 1.372(12) .
C5B C6B 1.382(9) .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
C7B C8B 1.471(8) .
C7B H7B 0.9500 .
C8B C9B 1.383(8) .
C9B C10B 1.398(8) .
C9B H9B 0.9500 .
C10B C11B 1.386(8) .
C10B H1BB 0.9500 .
C11B C12B 1.390(8) .
C11B C13B 1.483(6) .
C12B H12B 0.9500 .
C13B C14B 1.394(9) .
C14B C15B 1.401(8) .
C14B C29B 1.512(6) .
C15B C16B 1.399(9) .
C15B C34B 1.512(6) .
C16B C18B 1.480(6) .
C17B C18B 1.386(8) .
C17B H17S 0.9500 .
C18B C19B 1.394(8) .
C19B C20B 1.391(8) .
C19B H19B 0.9500 .
C20B C21B 1.382(8) .
C20B H20B 0.9500 .
C21B C22B 1.478(8) .
C22B H22B 0.9500 .
C23B C28B 1.386(9) .
C23B C24B 1.395(9) .
C24B C25B 1.381(9) .
C24B H24B 0.9500 .
C25B C26B 1.359(13) .
C25B H25B 0.9500 .
C26B C27B 1.359(12) .
C27B C28B 1.382(9) .
C27B H27B 0.9500 .
C28B H28B 0.9500 .
C29B C30B 1.540(12) .
C29B H29A 0.9900 .
C29B H29B 0.9900 .
C30B C31B 1.56(2) .
C30B H30A 0.9900 .
C30B H30B 0.9900 .
C31B C32B 1.52(3) .
C31B H31A 0.9900 .
C31B H31B 0.9900 .
C32B C33B 1.56(2) .
C32B H32A 0.9900 .
C32B H32B 0.9900 .
C33B C34B 1.553(12) .
C33B H33A 0.9900 .
C33B H33B 0.9900 .
C34B H34A 0.9900 .
C34B H34B 0.9900 .
C35B H35X 0.9800 .
C35B H35Y 0.9800 .
C35B H35Z 0.9800 .
C36B H36A 0.9800 .
C36B H36B 0.9800 .
C36B H36C 0.9800 .
O1C C4C 1.379(11) .
O1C C35C 1.453(15) .
O2C C26C 1.375(11) .
O2C C36C 1.437(14) .
N1C C7C 1.289(11) .
N1C C1C 1.421(8) .
N2C C12C 1.335(8) .
N2C C8C 1.350(7) .
N3C C17C 1.339(8) .
N3C C21C 1.344(7) .
N4C C22C 1.288(11) .
N4C C23C 1.421(8) .
N5C N6C 1.335(10) .
N5C C13C 1.340(10) .
N6C C16C 1.340(10) .
C1C C2C 1.385(9) .
C1C C6C 1.389(9) .
C2C C3C 1.393(9) .
C2C H2C 0.9500 .
C3C C4C 1.374(12) .
C3C H3C 0.9500 .
C4C C5C 1.373(12) .
C5C C6C 1.382(9) .
C5C H5C 0.9500 .
C6C H6C 0.9500 .
C7C C8C 1.462(8) .
C7C H7C 0.9500 .
C8C C9C 1.387(8) .
C9C C10C 1.378(8) .
C9C H9C 0.9500 .
C10C C11C 1.386(8) .
C10C H10C 0.9500 .
C11C C12C 1.394(8) .
C11C C13C 1.485(6) .
C12C H12C 0.9500 .
C13C C14C 1.400(8) .
C14C C15C 1.401(8) .
C14C C29C 1.514(6) .
C15C C16C 1.410(9) .
C15C C34C 1.516(6) .
C16C C18C 1.488(6) .
C17C C18C 1.402(8) .
C17C H17P 0.9500 .
C18C C19C 1.393(8) .
C19C C20C 1.392(8) .
C19C H19C 0.9500 .
C20C C21C 1.388(8) .
C20C H20C 0.9500 .
C21C C22C 1.465(8) .
C22C H22C 0.9500 .
C23C C28C 1.383(9) .
C23C C24C 1.398(9) .
C24C C25C 1.390(9) .
C24C H24C 0.9500 .
C25C C26C 1.369(13) .
C25C H25C 0.9500 .
C26C C27C 1.352(13) .
C27C C28C 1.380(9) .
C27C H27C 0.9500 .
C28C H28C 0.9500 .
C29C C30C 1.533(11) .
C29C H29C 0.9900 .
C29C H29D 0.9900 .
C30C C31C 1.503(18) .
C30C H30C 0.9900 .
C30C H30D 0.9900 .
C31C C32C 1.540(19) .
C31C H31C 0.9900 .
C31C H31D 0.9900 .
C32C C33C 1.554(18) .
C32C H32C 0.9900 .
C32C H32D 0.9900 .
C33C C34C 1.536(11) .
C33C H33C 0.9900 .
C33C H33D 0.9900 .
C34C H34C 0.9900 .
C34C H34D 0.9900 .
C35C H35D 0.9800 .
C35C H35E 0.9800 .
C35C H35F 0.9800 .
C36C H36P 0.9800 .
C36C H36O 0.9800 .
C36C H36N 0.9800 .
O1D C4D 1.384(11) .
O1D C35D 1.400(14) .
O2D C26D 1.380(11) .
O2D C36D 1.430(14) .
N1D C7D 1.288(11) .
N1D C1D 1.433(8) .
N2D C12D 1.334(9) .
N2D C8D 1.344(7) .
N3D C17D 1.332(9) .
N3D C21D 1.351(7) .
N4D C22D 1.290(11) .
N4D C23D 1.420(8) .
N5D N6D 1.341(11) .
N5D C13D 1.352(11) .
N6D C16D 1.330(11) .
C1D C6D 1.377(9) .
C1D C2D 1.384(9) .
C2D C3D 1.386(9) .
C2D H2D 0.9500 .
C3D C4D 1.368(12) .
C3D H3D 0.9500 .
C4D C5D 1.355(12) .
C5D C6D 1.397(9) .
C5D H5D 0.9500 .
C6D H6D 0.9500 .
C7D C8D 1.465(8) .
C7D H7D 0.9500 .
C8D C9D 1.392(9) .
C9D C10D 1.388(9) .
C9D H9D 0.9500 .
C10D C11D 1.381(8) .
C10D H10D 0.9500 .
C11D C12D 1.395(8) .
C11D C13D 1.483(6) .
C12D H12D 0.9500 .
C13D C14D 1.405(9) .
C14D C15D 1.401(8) .
C14D C29D 1.509(6) .
C15D C16D 1.398(9) .
C15D C34D 1.513(6) .
C16D C18D 1.484(6) .
C17D C18D 1.384(9) .
C17D H17D 0.9500 .
C18D C19D 1.390(8) .
C19D C20D 1.386(8) .
C19D H19D 0.9500 .
C20D C21D 1.391(9) .
C20D H20D 0.9500 .
C21D C22D 1.466(8) .
C22D H22D 0.9500 .
C23D C24D 1.388(9) .
C23D C28D 1.398(9) .
C24D C25D 1.393(9) .
C24D H24D 0.9500 .
C25D C26D 1.369(12) .
C25D H25D 0.9500 .
C26D C27D 1.361(12) .
C27D C28D 1.382(9) .
C27D H27D 0.9500 .
C28D H28D 0.9500 .
C29D C30D 1.533(12) .
C29D H29E 0.9900 .
C29D H29F 0.9900 .
C30D C31D 1.56(2) .
C30D H30E 0.9900 .
C30D H30F 0.9900 .
C31D C32D 1.58(3) .
C31D H31E 0.9900 .
C31D H31F 0.9900 .
C32D C33D 1.53(2) .
C32D H32E 0.9900 .
C32D H32F 0.9900 .
C33D C34D 1.540(12) .
C33D H33E 0.9900 .
C33D H33F 0.9900 .
C34D H34E 0.9900 .
C34D H34F 0.9900 .
C35D H35G 0.9800 .
C35D H35H 0.9800 .
C35D H35I 0.9800 .
C36D H36G 0.9800 .
C36D H36H 0.9800 .
C36D H36I 0.9800 .
O1E C4E 1.401(12) .
O1E C35E 1.418(14) .
C1E C2E 1.379(10) .
C1E C6E 1.386(10) .
C1E N1E 1.408(8) .
C2E C3E 1.391(9) .
C2E H2E 0.9500 .
C3E C4E 1.353(12) .
C3E H3E 0.9500 .
C4E C5E 1.360(13) .
C5E C6E 1.393(9) .
C5E H5E 0.9500 .
C6E H6E 0.9500 .
C35E H3XX 0.9800 .
C35E H3YY 0.9800 .
C35E H3ZZ 0.9800 .
O1J C35J 1.41(2) .
O1J C4J 1.424(19) .
C1J C2J 1.37(2) .
C1J C6J 1.39(2) .
C1J N1E 1.75(3) .
C2J C3J 1.38(2) .
C2J H2J 0.9500 .
C3J C4J 1.35(2) .
C3J H3J 0.9500 .
C4J C5J 1.36(2) .
C5J C6J 1.42(2) .
C5J H5J 0.9500 .
C6J H6J 0.9500 .
C35J H3UU 0.9800 .
C35J H3VV 0.9800 .
C35J H3WW 0.9800 .
O2E C26E 1.388(11) .
O2E C36E 1.441(15) .
O2E C36J 1.45(2) .
N1E C7E 1.288(11) .
N2E C12E 1.334(9) .
N2E C8E 1.355(7) .
N3E C17E 1.345(9) .
N3E C21E 1.350(7) .
N4E C22E 1.276(11) .
N4E C23E 1.421(8) .
N5E C13E 1.336(10) .
N5E N6E 1.345(10) .
N6E C16E 1.336(10) .
C7E C8E 1.465(8) .
C7E H7E 0.9500 .
C8E C9E 1.379(9) .
C9E C10E 1.385(9) .
C9E H9E 0.9500 .
C10E C11E 1.392(8) .
C10E H10E 0.9500 .
C11E C12E 1.400(9) .
C11E C13E 1.488(6) .
C12E H12E 0.9500 .
C13E C14E 1.404(9) .
C14E C15E 1.402(8) .
C14E C29E 1.513(6) .
C15E C16E 1.398(9) .
C15E C34E 1.513(6) .
C16E C18E 1.487(6) .
C17E C18E 1.387(8) .
C17E H17E 0.9500 .
C18E C19E 1.392(8) .
C19E C20E 1.383(8) .
C19E H19E 0.9500 .
C20E C21E 1.389(8) .
C20E H20E 0.9500 .
C21E C22E 1.467(8) .
C22E H22E 0.9500 .
C23E C24E 1.391(9) .
C23E C28E 1.392(9) .
C24E C25E 1.387(9) .
C24E H24E 0.9500 .
C25E C26E 1.360(12) .
C25E H25E 0.9500 .
C26E C27E 1.359(12) .
C27E C28E 1.385(9) .
C27E H27E 0.9500 .
C28E H28E 0.9500 .
C29E C30E 1.541(12) .
C29E H29G 0.9900 .
C29E H29H 0.9900 .
C30E C31E 1.53(2) .
C30E H30G 0.9900 .
C30E H30H 0.9900 .
C31E C32E 1.48(2) .
C31E H31G 0.9900 .
C31E H31H 0.9900 .
C32E C33E 1.57(2) .
C32E H32G 0.9900 .
C32E H32H 0.9900 .
C33E C34E 1.541(12) .
C33E H33G 0.9900 .
C33E H33H 0.9900 .
C34E H34G 0.9900 .
C34E H34H 0.9900 .
C36E H6Z 0.9800 .
C36E H6Y 0.9800 .
C36E H6X 0.9800 .
C36J H36U 0.9800 .
C36J H36V 0.9800 .
C36J H36W 0.9800 .
O1F C4F 1.394(12) .
O1F C35F 1.430(16) .
O2F C26F 1.393(12) .
O2F C36K 1.42(2) .
O2F C36F 1.423(15) .
N1F C7F 1.282(10) .
N1F C1F 1.421(8) .
N2F C12F 1.324(8) .
N2F C8F 1.346(7) .
N3F C17F 1.335(8) .
N3F C21F 1.343(7) .
N4F C22F 1.304(11) .
N4F C23F 1.424(8) .
C1F C6F 1.378(9) .
C1F C2F 1.392(9) .
C2F C3F 1.384(9) .
C2F H2F 0.9500 .
C3F C4F 1.365(13) .
C3F H3F 0.9500 .
C4F C5F 1.375(13) .
C5F C6F 1.385(9) .
C5F H5F 0.9500 .
C6F H6F 0.9500 .
C7F C8F 1.465(7) .
C7F H7F 0.9500 .
C8F C9F 1.378(8) .
C9F C10F 1.385(8) .
C9F H9F 0.9500 .
C10F C11F 1.395(8) .
C10F H10F 0.9500 .
C11F C12F 1.391(8) .
C11F C13F 1.481(6) .
C11F C13I 1.489(6) .
C12F H12F 0.9500 .
C17F C18F 1.401(8) .
C17F H17F 0.9500 .
C18F C19F 1.379(7) .
C18F C16I 1.485(3) .
C18F C16F 1.486(6) .
C19F C20F 1.393(8) .
C19F H19F 0.9500 .
C20F C21F 1.393(8) .
C20F H20F 0.9500 .
C21F C22F 1.471(8) .
C22F H22F 0.9500 .
C23F C28F 1.386(10) .
C23F C24F 1.392(10) .
C24F C25F 1.383(9) .
C24F H24F 0.9500 .
C25F C26F 1.367(13) .
C25F H25F 0.9500 .
C26F C27F 1.357(13) .
C27F C28F 1.392(9) .
C27F H27F 0.9500 .
C28F H28F 0.9500 .
C35F H35J 0.9800 .
C35F H35K 0.9800 .
C35F H35L 0.9800 .
C36F H36Z 0.9800 .
C36F H36X 0.9800 .
C36F H36Y 0.9800 .
C36K H36D 0.9800 .
C36K H36E 0.9800 .
C36K H36F 0.9800 .
N5F C13F 1.316(12) .
N5F N6F 1.325(13) .
N6F C16F 1.327(12) .
C13F C14F 1.412(10) .
C14F C15F 1.406(8) .
C14F C29F 1.515(6) .
C15F C16F 1.416(10) .
C15F C34F 1.515(6) .
C29F C30F 1.538(13) .
C29F H29W 0.9900 .
C29F H29Q 0.9900 .
C30F C31F 1.52(2) .
C30F H30Z 0.9900 .
C30F H30Y 0.9900 .
C31F C32F 1.49(3) .
C31F H31Z 0.9900 .
C31F H31Y 0.9900 .
C32F C33F 1.53(3) .
C32F H32Z 0.9900 .
C32F H32Y 0.9900 .
C33F C34F 1.545(13) .
C33F H33Z 0.9900 .
C33F H33Y 0.9900 .
C34F H34Z 0.9900 .
C34F H34Y 0.9900 .
N5I N6I 1.313(11) .
N5I C13I 1.321(16) .
N6I C16I 1.327(9) .
C13I C14I 1.411(10) .
C14I C15I 1.407(8) .
C14I C29I 1.513(6) .
C15I C16I 1.403(5) .
C15I C34I 1.512(6) .
C29I C30I 1.533(13) .
C29I H29U 0.9900 .
C29I H29V 0.9900 .
C30I C31I 1.50(3) .
C30I H30X 0.9900 .
C30I H30W 0.9900 .
C31I C32I 1.46(3) .
C31I H31W 0.9900 .
C31I H31X 0.9900 .
C32I C33I 1.53(2) .
C32I H3X 0.9900 .
C32I H3W 0.9900 .
C33I C34I 1.535(13) .
C33I H33W 0.9900 .
C33I H33X 0.9900 .
C34I H34X 0.9900 .
C34I H34W 0.9900 .
O1G C4G 1.399(12) .
O1G C35G 1.452(14) .
N1G C7G 1.292(11) .
N1G C1G 1.436(8) .
N2G C12G 1.329(8) .
N2G C8G 1.351(7) .
C1G C2G 1.383(10) .
C1G C6G 1.402(10) .
C2G C3G 1.391(9) .
C2G H2G 0.9500 .
C3G C4G 1.362(13) .
C3G H3G 0.9500 .
C4G C5G 1.364(13) .
C5G C6G 1.381(9) .
C5G H5G 0.9500 .
C6G H6G 0.9500 .
C7G C8G 1.468(8) .
C7G H7G 0.9500 .
C8G C9G 1.390(8) .
C9G C10G 1.386(8) .
C9G H9G 0.9500 .
C10G C11G 1.381(7) .
C10G H10G 0.9500 .
C11G C12G 1.392(5) .
C11G C13G 1.483(5) .
C12G H12G 0.9500 .
N5G C13G 1.333(5) .
N5G N6G 1.335(5) .
N6G C16G 1.334(5) .
C13G C14G 1.405(5) .
C14G C15G 1.405(5) .
C14G C29G 1.511(6) .
C15G C16G 1.406(5) .
C15G C34G 1.515(6) .
C29G C30G 1.539(13) .
C29G H29O 0.9900 .
C29G H29P 0.9900 .
C30G C31G 1.51(3) .
C30G H30I 0.9900 .
C30G H30J 0.9900 .
C31G C32G 1.49(3) .
C31G H31I 0.9900 .
C31G H31J 0.9900 .
C32G C33G 1.53(3) .
C32G H32U 0.9900 .
C32G H32V 0.9900 .
C33G C34G 1.541(13) .
C33G H33U 0.9900 .
C33G H33V 0.9900 .
C34G H34U 0.9900 .
C34G H34V 0.9900 .
C35G H35A 0.9800 .
C35G H35B 0.9800 .
C35G H35C 0.9800 .
O1H C4H 1.378(9) .
O1H C35H 1.419(11) .
N1H C7H 1.293(10) .
N1H C1H 1.426(7) .
N2H C12H 1.330(7) .
N2H C8H 1.350(7) .
C1H C6H 1.390(8) .
C1H C2H 1.392(8) .
C2H C3H 1.388(8) .
C2H H2H 0.9500 .
C3H C4H 1.369(11) .
C3H H3H 0.9500 .
C4H C5H 1.370(11) .
C5H C6H 1.388(8) .
C5H H5H 0.9500 .
C6H H6H 0.9500 .
C7H C8H 1.464(7) .
C7H H7H 0.9500 .
C8H C9H 1.390(8) .
C9H C10H 1.384(8) .
C9H H9H 0.9500 .
C10H C11H 1.383(7) .
C10H H10H 0.9500 .
C11H C12H 1.400(8) .
C11H C13H 1.485(6) .
C12H H12H 0.9500 .
C35H H35M 0.9800 .
C35H H35N 0.9800 .
C35H H35O 0.9800 .
N5H C13H 1.327(9) .
N5H N6H 1.355(9) .
N6H C16H 1.323(9) .
C13H C14H 1.401(10) .
C14H C15H 1.391(8) .
C14H C29H 1.514(6) .
C15H C16H 1.407(9) .
C15H C34H 1.514(6) .
C29H C30H 1.542(13) .
C29H H29K 0.9900 .
C29H H29L 0.9900 .
C31H C30H 1.52(3) .
C31H C32H 1.55(3) .
C31H H31T 0.9900 .
C31H H31S 0.9900 .
C33H C34H 1.540(13) .
C33H C32H 1.56(3) .
C33H H33T 0.9900 .
C33H H33S 0.9900 .
C30H H30T 0.9900 .
C30H H30S 0.9900 .
C32H H32W 0.9900 .
C32H H32Q 0.9900 .
C34H H34S 0.9900 .
C34H H34T 0.9900 .
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 .
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 .
C7V C8V 1.3900 .
C7V C12V 1.3900 .
C7V H7V 0.9500 .
C8V C9V 1.3900 .
C8V H8V 0.9500 .
C9V C10V 1.3900 .
C9V H9V 0.9500 .
C10V C11V 1.3900 .
C10V H10V 0.9500 .
C11V C12V 1.3900 .
C11V H11V 0.9500 .
C12V H12V 0.9500 .
C13U C14U 1.3900 .
C13U C18U 1.3900 .
C13U H13U 0.9500 .
C14U C15U 1.3900 .
C14U H14U 0.9500 .
C15U C16U 1.3900 .
C15U H15U 0.9500 .
C16U C17U 1.3900 .
C16U H16U 0.9500 .
C17U C18U 1.3900 .
C17U H17U 0.9500 .
C18U H18U 0.9500 .
N1S C1S 1.174(17) .
C1S C2S 1.451(17) .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
P1 F6 1.603(6) .
P1 F5 1.605(6) .
P1 F2 1.606(6) .
P1 F4 1.606(6) .
P1 F1 1.607(6) .
P1 F3 1.608(6) .
P1' F6' 1.580(15) .
P1' F4' 1.589(15) .
P1' F2' 1.590(14) .
P1' F1' 1.613(14) .
P1' F3' 1.616(15) .
P1' F5' 1.638(15) .
P2 F12 1.606(5) .
P2 F11 1.607(5) .
P2 F7 1.607(5) .
P2 F9 1.608(5) .
P2 F8 1.611(5) .
P2 F10 1.611(5) .
P2' F12' 1.587(16) .
P2' F9' 1.595(16) .
P2' F11' 1.603(16) .
P2' F7' 1.605(15) .
P2' F10' 1.627(16) .
P2' F8' 1.629(15) .
P3 F13 1.48(2) .
P3 F15 1.51(3) .
P3 F16 1.52(2) .
P3 F14 1.55(2) .
P3 F18 1.55(3) .
P3 F17 1.61(2) .
P3' F13' 1.48(3) .
P3' F15' 1.51(3) .
P3' F16' 1.54(3) .
P3' F18' 1.54(3) .
P3' F14' 1.55(3) .
P3' F17' 1.60(2) .
P4 F21 1.5638 .
P4 F22 1.5742 .
P4 F23 1.5744 .
P4 F20 1.5886 .
P4 F19 1.5893 .
P4 F24 1.5913 .
P5 F30 1.46(3) .
P5 F27 1.49(3) .
P5 F26 1.54(2) .
P5 F28 1.55(3) .
P5 F25 1.55(3) .
P5 F29 1.67(3) .
P5' F30' 1.44(3) .
P5' F27' 1.48(3) .
P5' F26' 1.54(3) .
P5' F25' 1.55(3) .
P5' F28' 1.56(3) .
P5' F29' 1.67(3) .
P7 F39 1.582(6) .
P7 F37 1.584(6) .
P7 F40 1.585(6) .
P7 F42 1.588(6) .
P7 F41 1.590(6) .
P7 F38 1.591(6) .
P7' F39' 1.522(14) .
P7' F40' 1.576(14) .
P7' F37' 1.584(14) .
P7' F41' 1.588(14) .
P7' F38' 1.602(14) .
P7' F42' 1.628(15) .
P8 F46 1.578(7) .
P8 F47 1.579(7) .
P8 F44 1.581(7) .
P8 F45 1.583(7) .
P8 F43 1.584(7) .
P8 F48 1.584(7) .
P8' F46' 1.531(14) .
P8' F47' 1.573(14) .
P8' F44' 1.573(13) .
P8' F43' 1.599(14) .
P8' F45' 1.614(14) .
P8' F48' 1.620(14) .
P9 F53 1.41(2) .
P9 F52 1.47(3) .
P9 F49 1.48(2) .
P9 F50 1.51(2) .
P9 F51 1.61(3) .
P9 F54 1.61(3) .
P10 F55 1.593(9) .
P10 F59 1.593(9) .
P10 F56 1.597(9) .
P10 F60 1.597(9) .
P10 F57 1.597(9) .
P10 F58 1.603(9) .
P10' F55' 1.594(9) .
P10' F57' 1.595(9) .
P10' F59' 1.596(9) .
P10' F56' 1.598(9) .
P10' F60' 1.598(9) .
P10' F58' 1.601(8) .
N1Y C6Y 1.516(11) .
N1Y C14Y 1.520(11) .
N1Y C10Y 1.524(11) .
N1Y C2Y 1.526(11) .
C2Y C3Y 1.50(2) .
C2Y H2YA 0.9900 .
C2Y H2YB 0.9900 .
C3Y C4Y 1.52(3) .
C3Y H3YA 0.9900 .
C3Y H3YB 0.9900 .
C4Y C5Y 1.51(3) .
C4Y H4YA 0.9900 .
C4Y H4YB 0.9900 .
C5Y H5YA 0.9800 .
C5Y H5YB 0.9800 .
C5Y H5YC 0.9800 .
C6Y C7Y 1.50(2) .
C6Y H6YA 0.9900 .
C6Y H6YB 0.9900 .
C7Y C8Y 1.58(3) .
C7Y H7YA 0.9900 .
C7Y H7YB 0.9900 .
C8Y C9Y 1.509(10) .
C8Y H8YA 0.9900 .
C8Y H8YB 0.9900 .
C9Y H9YA 0.9800 .
C9Y H9YB 0.9800 .
C9Y H9YC 0.9800 .
C10Y C11Y 1.50(2) .
C10Y H10X 0.9900 .
C10Y H10Y 0.9900 .
C14Y C15Y 1.53(2) .
C14Y H14P 0.9900 .
C14Y H14Q 0.9900 .
C11Y C12Y 1.52(3) .
C11Y H11A 0.9900 .
C11Y H11B 0.9900 .
C12Y C13Y 1.45(3) .
C12Y H12Z 0.9900 .
C12Y H12Y 0.9900 .
C13Y H13A 0.9800 .
C13Y H13B 0.9800 .
C13Y H13C 0.9800 .
C15Y C16Y 1.51(3) .
C15Y H15Z 0.9900 .
C15Y H15Y 0.9900 .
C16Y C17Y 1.55(3) .
C16Y H1T 0.9900 .
C16Y H1S 0.9900 .
C17Y H17A 0.9800 .
C17Y H17B 0.9800 .
C17Y H17C 0.9800 .
N1Z C10Z 1.518(11) .
N1Z C14Z 1.518(11) .
N1Z C6Z 1.519(11) .
N1Z C2Z 1.528(11) .
C2Z C3Z 1.51(2) .
C2Z H2ZA 0.9900 .
C2Z H2ZB 0.9900 .
C3Z C4Z 1.53(3) .
C3Z H3ZA 0.9900 .
C3Z H3ZB 0.9900 .
C4Z C5Z 1.53(3) .
C4Z H4ZA 0.9900 .
C4Z H4ZB 0.9900 .
C5Z H5ZA 0.9800 .
C5Z H5ZB 0.9800 .
C5Z H5ZC 0.9800 .
C6Z C7Z 1.50(2) .
C6Z H6ZA 0.9900 .
C6Z H6ZB 0.9900 .
C7Z C8Z 1.53(3) .
C7Z H7ZA 0.9900 .
C7Z H7ZB 0.9900 .
C8Z C9Z 1.517(10) .
C8Z H8ZA 0.9900 .
C8Z H8ZB 0.9900 .
C9Z H9ZA 0.9800 .
C9Z H9ZB 0.9800 .
C9Z H9ZC 0.9800 .
C10Z C11Z 1.42(2) .
C10Z H10A 0.9900 .
C10Z H10B 0.9900 .
C11Z C12Z 1.42(3) .
C11Z H11C 0.9900 .
C11Z H11D 0.9900 .
C12Z C13Z 1.45(3) .
C12Z H12I 0.9900 .
C12Z H12J 0.9900 .
C13Z H13D 0.9800 .
C13Z H13E 0.9800 .
C13Z H13F 0.9800 .
C14Z C15Z 1.55(2) .
C14Z H14A 0.9900 .
C14Z H14B 0.9900 .
C15Z C16Z 1.55(3) .
C15Z H15A 0.9900 .
C15Z H15B 0.9900 .
C16Z C17Z 1.53(3) .
C16Z H16A 0.9900 .
C16Z H16B 0.9900 .
C17Z H17X 0.9800 .
C17Z H17Y 0.9800 .
C17Z H17Z 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
C13B N5B N6B C16B 0.7(13) .
C7B N1B C1B C6B -50.5(13) .
Fe1 N1B C1B C6B 120.3(10) .
C7B N1B C1B C2B 124.8(11) .
Fe1 N1B C1B C2B -64.5(13) .
C6B C1B C2B C3B 2.8(14) .
N1B C1B C2B C3B -172.5(10) .
C1B C2B C3B C4B -1.3(15) .
C2B C3B C4B C5B -0.9(15) .
C2B C3B C4B O1B 178.9(12) .
C35B O1B C4B C3B -11(2) .
C35B O1B C4B C5B 168.9(16) .
C3B C4B C5B C6B 1.6(16) .
O1B C4B C5B C6B -178.2(13) .
C4B C5B C6B C1B -0.1(16) .
C2B C1B C6B C5B -2.1(14) .
N1B C1B C6B C5B 173.2(11) .
C1B N1B C7B C8B -177.6(9) .
Fe1 N1B C7B C8B 9.9(12) .
C12B N2B C8B C9B -2.7(13) .
Fe1 N2B C8B C9B 168.9(8) .
C12B N2B C8B C7B 177.6(9) .
Fe1 N2B C8B C7B -10.8(10) .
N1B C7B C8B N2B 0.5(13) .
N1B C7B C8B C9B -179.1(10) .
N2B C8B C9B C10B 2.9(14) .
C7B C8B C9B C10B -177.5(11) .
C8B C9B C10B C11B -2.3(14) .
C9B C10B C11B C12B 1.7(13) .
C9B C10B C11B C13B -175.5(11) .
C8B N2B C12B C11B 2.1(13) .
Fe1 N2B C12B C11B -168.0(8) .
C10B C11B C12B N2B -1.6(13) .
C13B C11B C12B N2B 175.8(10) .
N6B N5B C13B C14B -3.0(13) .
N6B N5B C13B C11B 174.9(9) .
C10B C11B C13B N5B 121.9(10) .
C12B C11B C13B N5B -55.3(11) .
C10B C11B C13B C14B -60.2(13) .
C12B C11B C13B C14B 122.5(10) .
N5B C13B C14B C15B 1.0(12) .
C11B C13B C14B C15B -176.7(9) .
N5B C13B C14B C29B 177.3(12) .
C11B C13B C14B C29B -0.3(15) .
C13B C14B C15B C16B 3.0(11) .
C29B C14B C15B C16B -173.4(11) .
C13B C14B C15B C34B -170.6(11) .
C29B C14B C15B C34B 13.0(15) .
N5B N6B C16B C15B 3.5(13) .
N5B N6B C16B C18B -173.5(9) .
C14B C15B C16B N6B -5.4(12) .
C34B C15B C16B N6B 168.2(11) .
C14B C15B C16B C18B 171.2(9) .
C34B C15B C16B C18B -15.1(14) .
C21B N3B C17B C18B 1.1(13) .
Fe4 N3B C17B C18B 178.0(7) .
N3B C17B C18B C19B -0.7(13) .
N3B C17B C18B C16B -176.4(10) .
N6B C16B C18B C17B 125.8(10) .
C15B C16B C18B C17B -51.1(13) .
N6B C16B C18B C19B -49.8(12) .
C15B C16B C18B C19B 133.3(10) .
C17B C18B C19B C20B -0.6(13) .
C16B C18B C19B C20B 175.1(11) .
C18B C19B C20B C21B 1.5(14) .
C17B N3B C21B C20B -0.1(12) .
Fe4 N3B C21B C20B -177.4(8) .
C17B N3B C21B C22B -176.5(9) .
Fe4 N3B C21B C22B 6.2(9) .
C19B C20B C21B N3B -1.2(14) .
C19B C20B C21B C22B 174.8(11) .
C23B N4B C22B C21B 173.0(9) .
Fe4 N4B C22B C21B 1.3(13) .
N3B C21B C22B N4B -5.0(13) .
C20B C21B C22B N4B 178.6(10) .
C22B N4B C23B C28B 122.0(12) .
Fe4 N4B C23B C28B -67.3(13) .
C22B N4B C23B C24B -58.3(15) .
Fe4 N4B C23B C24B 112.4(11) .
C28B C23B C24B C25B -0.8(15) .
N4B C23B C24B C25B 179.5(13) .
C23B C24B C25B C26B 0.7(17) .
C24B C25B C26B C27B 0.0(17) .
C24B C25B C26B O2B -178.4(16) .
C36B O2B C26B C27B 179(2) .
C36B O2B C26B C25B -3(3) .
C25B C26B C27B C28B -0.7(16) .
O2B C26B C27B C28B 177.7(15) .
C26B C27B C28B C23B 0.6(17) .
C24B C23B C28B C27B 0.1(15) .
N4B C23B C28B C27B 179.8(13) .
C13B C14B C29B C30B 95.1(17) .
C15B C14B C29B C30B -88.7(17) .
C14B C29B C30B C31B 73(3) .
C29B C30B C31B C32B -73(3) .
C30B C31B C32B C33B 110(2) .
C31B C32B C33B C34B -56(3) .
C16B C15B C34B C33B -84.8(15) .
C14B C15B C34B C33B 88.6(15) .
C32B C33B C34B C15B -56(2) .
C13C N5C N6C C16C 0.4(12) .
C7C N1C C1C C2C -56.2(14) .
Fe1 N1C C1C C2C 117.3(10) .
C7C N1C C1C C6C 125.4(11) .
Fe1 N1C C1C C6C -61.1(12) .
C6C C1C C2C C3C 1.2(14) .
N1C C1C C2C C3C -177.2(11) .
C1C C2C C3C C4C -0.5(15) .
C2C C3C C4C C5C -0.5(16) .
C2C C3C C4C O1C -179.4(13) .
C35C O1C C4C C5C 7(3) .
C35C O1C C4C C3C -174(2) .
C3C C4C C5C C6C 0.8(15) .
O1C C4C C5C C6C 179.6(13) .
C4C C5C C6C C1C 0.0(15) .
C2C C1C C6C C5C -1.0(14) .
N1C C1C C6C C5C 177.4(11) .
C1C N1C C7C C8C 176.7(8) .
Fe1 N1C C7C C8C 2.4(12) .
C12C N2C C8C C9C 0.2(12) .
Fe1 N2C C8C C9C -174.3(7) .
C12C N2C C8C C7C 178.3(9) .
Fe1 N2C C8C C7C 3.7(9) .
N1C C7C C8C N2C -4.2(13) .
N1C C7C C8C C9C 173.8(10) .
N2C C8C C9C C10C 0.7(13) .
C7C C8C C9C C10C -177.2(10) .
C8C C9C C10C C11C -1.9(14) .
C9C C10C C11C C12C 2.1(12) .
C9C C10C C11C C13C 179.4(9) .
C8C N2C C12C C11C 0.1(12) .
Fe1 N2C C12C C11C 173.8(7) .
C10C C11C C12C N2C -1.3(12) .
C13C C11C C12C N2C -178.5(9) .
N6C N5C C13C C14C 3.4(12) .
N6C N5C C13C C11C -175.7(8) .
C10C C11C C13C N5C -62.2(11) .
C12C C11C C13C N5C 114.9(9) .
C10C C11C C13C C14C 118.7(10) .
C12C C11C C13C C14C -64.2(11) .
N5C C13C C14C C15C -3.7(11) .
C11C C13C C14C C15C 175.3(9) .
N5C C13C C14C C29C 171.8(9) .
C11C C13C C14C C29C -9.3(12) .
C13C C14C C15C C16C 0.3(10) .
C29C C14C C15C C16C -175.0(9) .
C13C C14C C15C C34C 179.8(9) .
C29C C14C C15C C34C 4.4(13) .
N5C N6C C16C C15C -3.8(12) .
N5C N6C C16C C18C 174.4(9) .
C14C C15C C16C N6C 3.3(11) .
C34C C15C C16C N6C -176.2(10) .
C14C C15C C16C C18C -174.7(9) .
C34C C15C C16C C18C 5.9(13) .
C21C N3C C17C C18C 2.6(14) .
Fe2 N3C C17C C18C -170.1(8) .
N3C C17C C18C C19C -0.6(14) .
N3C C17C C18C C16C 176.5(10) .
N6C C16C C18C C19C 133.1(10) .
C15C C16C C18C C19C -48.7(13) .
N6C C16C C18C C17C -43.8(12) .
C15C C16C C18C C17C 134.4(10) .
C17C C18C C19C C20C -0.8(14) .
C16C C18C C19C C20C -177.8(11) .
C18C C19C C20C C21C 0.3(15) .
C17C N3C C21C C20C -3.1(13) .
Fe2 N3C C21C C20C 170.5(9) .
C17C N3C C21C C22C 176.8(10) .
Fe2 N3C C21C C22C -9.5(11) .
C19C C20C C21C N3C 1.7(14) .
C19C C20C C21C C22C -178.3(12) .
C23C N4C C22C C21C -178.6(10) .
Fe2 N4C C22C C21C 7.0(14) .
N3C C21C C22C N4C 1.5(14) .
C20C C21C C22C N4C -178.6(11) .
C22C N4C C23C C28C 125.2(13) .
Fe2 N4C C23C C28C -61.8(15) .
C22C N4C C23C C24C -49.3(16) .
Fe2 N4C C23C C24C 123.7(12) .
C28C C23C C24C C25C 1.1(15) .
N4C C23C C24C C25C 175.6(13) .
C23C C24C C25C C26C -1.0(18) .
C24C C25C C26C C27C -0.8(17) .
C24C C25C C26C O2C -177.8(16) .
C36C O2C C26C C27C -166.1(19) .
C36C O2C C26C C25C 11(2) .
C25C C26C C27C C28C 2.5(17) .
O2C C26C C27C C28C 179.7(15) .
C26C C27C C28C C23C -2.5(18) .
C24C C23C C28C C27C 0.7(16) .
N4C C23C C28C C27C -174.1(13) .
C13C C14C C29C C30C -83.4(12) .
C15C C14C C29C C30C 91.8(12) .
C14C C29C C30C C31C -56.3(16) .
C29C C30C C31C C32C -51.9(17) .
C30C C31C C32C C33C 101.2(17) .
C31C C32C C33C C34C -68(2) .
C14C C15C C34C C33C -86.7(13) .
C16C C15C C34C C33C 92.7(13) .
C32C C33C C34C C15C 74.5(17) .
C13D N5D N6D C16D 0.7(14) .
C7D N1D C1D C6D -113.6(14) .
Fe4 N1D C1D C6D 63.8(15) .
C7D N1D C1D C2D 66.4(16) .
Fe4 N1D C1D C2D -116.1(11) .
C6D C1D C2D C3D 3.1(15) .
N1D C1D C2D C3D -176.9(13) .
C1D C2D C3D C4D -0.7(17) .
C2D C3D C4D C5D -1.1(16) .
C2D C3D C4D O1D 177.9(14) .
C35D O1D C4D C5D -4(2) .
C35D O1D C4D C3D 177.1(17) .
C3D C4D C5D C6D 0.4(16) .
O1D C4D C5D C6D -178.6(14) .
C2D C1D C6D C5D -3.8(15) .
N1D C1D C6D C5D 176.2(12) .
C4D C5D C6D C1D 2.1(16) .
C1D N1D C7D C8D -173.9(11) .
Fe4 N1D C7D C8D 8.3(15) .
C12D N2D C8D C9D -2.0(14) .
Fe4 N2D C8D C9D 171.4(9) .
C12D N2D C8D C7D 176.1(11) .
Fe4 N2D C8D C7D -10.5(11) .
N1D C7D C8D N2D 1.3(15) .
N1D C7D C8D C9D 179.4(12) .
N2D C8D C9D C10D 1.1(15) .
C7D C8D C9D C10D -176.8(13) .
C8D C9D C10D C11D 0.4(16) .
C9D C10D C11D C12D -0.9(15) .
C9D C10D C11D C13D -177.7(13) .
C8D N2D C12D C11D 1.4(15) .
Fe4 N2D C12D C11D -170.8(9) .
C10D C11D C12D N2D 0.0(14) .
C13D C11D C12D N2D 177.0(11) .
N6D N5D C13D C14D -2.8(13) .
N6D N5D C13D C11D 174.2(10) .
C10D C11D C13D N5D 124.5(12) .
C12D C11D C13D N5D -52.2(12) .
C10D C11D C13D C14D -58.5(14) .
C12D C11D C13D C14D 124.8(11) .
N5D C13D C14D C15D 0.4(12) .
C11D C13D C14D C15D -176.2(10) .
N5D C13D C14D C29D 174.1(12) .
C11D C13D C14D C29D -2.5(15) .
C13D C14D C15D C16D 3.8(12) .
C29D C14D C15D C16D -170.0(12) .
C13D C14D C15D C34D -169.5(11) .
C29D C14D C15D C34D 16.7(15) .
N5D N6D C16D C15D 4.0(14) .
N5D N6D C16D C18D -172.7(10) .
C14D C15D C16D N6D -6.1(12) .
C34D C15D C16D N6D 167.0(12) .
C14D C15D C16D C18D 170.1(10) .
C34D C15D C16D C18D -16.8(15) .
C21D N3D C17D C18D -0.8(13) .
Fe3 N3D C17D C18D 177.2(8) .
N3D C17D C18D C19D -0.5(13) .
N3D C17D C18D C16D -177.6(10) .
N6D C16D C18D C17D 125.6(10) .
C15D C16D C18D C17D -51.0(12) .
N6D C16D C18D C19D -51.4(12) .
C15D C16D C18D C19D 132.0(10) .
C17D C18D C19D C20D 1.5(13) .
C16D C18D C19D C20D 178.6(11) .
C18D C19D C20D C21D -1.2(14) .
C17D N3D C21D C20D 1.2(13) .
Fe3 N3D C21D C20D -177.2(8) .
C17D N3D C21D C22D -177.3(10) .
Fe3 N3D C21D C22D 4.3(10) .
C19D C20D C21D N3D -0.2(14) .
C19D C20D C21D C22D 178.2(11) .
C23D N4D C22D C21D 174.2(9) .
Fe3 N4D C22D C21D 0.3(14) .
N3D C21D C22D N4D -3.1(14) .
C20D C21D C22D N4D 178.4(11) .
C22D N4D C23D C24D 127.7(12) .
Fe3 N4D C23D C24D -59.3(13) .
C22D N4D C23D C28D -54.5(14) .
Fe3 N4D C23D C28D 118.5(10) .
C28D C23D C24D C25D -0.8(14) .
N4D C23D C24D C25D 177.0(11) .
C23D C24D C25D C26D -0.2(15) .
C24D C25D C26D C27D 1.0(15) .
C24D C25D C26D O2D -179.8(15) .
C36D O2D C26D C27D -176(2) .
C36D O2D C26D C25D 5(3) .
C25D C26D C27D C28D -0.6(16) .
O2D C26D C27D C28D -179.9(15) .
C26D C27D C28D C23D -0.4(16) .
C24D C23D C28D C27D 1.1(14) .
N4D C23D C28D C27D -176.7(12) .
C15D C14D C29D C30D -90.7(16) .
C13D C14D C29D C30D 95.8(16) .
C14D C29D C30D C31D 79(2) .
C29D C30D C31D C32D -82(2) .
C30D C31D C32D C33D 113(2) .
C31D C32D C33D C34D -47(2) .
C16D C15D C34D C33D -85.5(15) .
C14D C15D C34D C33D 87.3(15) .
C32D C33D C34D C15D -65(2) .
C6E C1E C2E C3E -1.8(17) .
N1E C1E C2E C3E 176.2(19) .
C1E C2E C3E C4E 0.0(19) .
C2E C3E C4E C5E 1.5(18) .
C2E C3E C4E O1E -178(2) .
C35E O1E C4E C3E -3(3) .
C35E O1E C4E C5E 178(2) .
C3E C4E C5E C6E -1.3(18) .
O1E C4E C5E C6E 178.1(19) .
C2E C1E C6E C5E 2.1(17) .
N1E C1E C6E C5E -176.1(18) .
C4E C5E C6E C1E -0.6(19) .
C6J C1J C2J C3J -10(6) .
N1E C1J C2J C3J -173(3) .
C1J C2J C3J C4J -7(6) .
C2J C3J C4J C5J 22(6) .
C2J C3J C4J O1J 176(3) .
C35J O1J C4J C3J 171(3) .
C35J O1J C4J C5J -34(5) .
C3J C4J C5J C6J -19(6) .
O1J C4J C5J C6J -172(3) .
C2J C1J C6J C5J 12(6) .
N1E C1J C6J C5J 176(3) .
C4J C5J C6J C1J 2(5) .
C2E C1E N1E C7E -115.4(16) .
C6E C1E N1E C7E 62.7(18) .
C2E C1E N1E Fe3 62.3(18) .
C6E C1E N1E Fe3 -119.6(14) .
C2J C1J N1E C7E 120(3) .
C6J C1J N1E C7E -44(4) .
C2J C1J N1E Fe3 -72(4) .
C6J C1J N1E Fe3 124(3) .
C13E N5E N6E C16E -0.8(12) .
C1E N1E C7E C8E -174.0(12) .
C1J N1E C7E C8E 177.0(15) .
Fe3 N1E C7E C8E 7.9(15) .
C12E N2E C8E C9E -2.1(13) .
Fe3 N2E C8E C9E 170.9(9) .
C12E N2E C8E C7E 178.1(10) .
Fe3 N2E C8E C7E -8.9(10) .
N1E C7E C8E N2E 0.6(15) .
N1E C7E C8E C9E -179.2(11) .
N2E C8E C9E C10E 0.1(14) .
C7E C8E C9E C10E 179.9(12) .
C8E C9E C10E C11E 1.0(15) .
C9E C10E C11E C12E -0.2(14) .
C9E C10E C11E C13E -178.5(11) .
C8E N2E C12E C11E 3.0(14) .
Fe3 N2E C12E C11E -168.8(8) .
C10E C11E C12E N2E -1.9(14) .
C13E C11E C12E N2E 176.5(10) .
N6E N5E C13E C14E -2.9(13) .
N6E N5E C13E C11E 176.2(9) .
C10E C11E C13E N5E 132.5(10) .
C12E C11E C13E N5E -45.7(12) .
C10E C11E C13E C14E -48.4(14) .
C12E C11E C13E C14E 133.4(10) .
N5E C13E C14E C15E 2.3(12) .
C11E C13E C14E C15E -176.7(10) .
N5E C13E C14E C29E -175.3(11) .
C11E C13E C14E C29E 5.7(15) .
C13E C14E C15E C16E 1.6(11) .
C29E C14E C15E C16E 179.3(11) .
C13E C14E C15E C34E -175.3(10) .
C29E C14E C15E C34E 2.4(14) .
N5E N6E C16E C15E 5.0(12) .
N5E N6E C16E C18E -176.1(8) .
C14E C15E C16E N6E -5.3(12) .
C34E C15E C16E N6E 171.6(10) .
C14E C15E C16E C18E 175.8(9) .
C34E C15E C16E C18E -7.3(13) .
C21E N3E C17E C18E -0.9(13) .
Fe2 N3E C17E C18E 175.9(7) .
N3E C17E C18E C19E 0.0(12) .
N3E C17E C18E C16E -177.2(9) .
N6E C16E C18E C17E 117.0(9) .
C15E C16E C18E C17E -64.0(12) .
N6E C16E C18E C19E -60.1(11) .
C15E C16E C18E C19E 118.9(10) .
C17E C18E C19E C20E 0.5(13) .
C16E C18E C19E C20E 177.7(10) .
C18E C19E C20E C21E -0.2(14) .
C17E N3E C21E C20E 1.3(12) .
Fe2 N3E C21E C20E -175.9(8) .
C17E N3E C21E C22E 179.2(9) .
Fe2 N3E C21E C22E 1.9(10) .
C19E C20E C21E N3E -0.8(13) .
C19E C20E C21E C22E -178.5(11) .
C23E N4E C22E C21E 174.9(9) .
Fe2 N4E C22E C21E 1.2(13) .
N3E C21E C22E N4E -2.1(14) .
C20E C21E C22E N4E 175.7(10) .
C22E N4E C23E C24E 125.1(12) .
Fe2 N4E C23E C24E -62.0(12) .
C22E N4E C23E C28E -57.6(14) .
Fe2 N4E C23E C28E 115.2(10) .
C28E C23E C24E C25E -1.4(14) .
N4E C23E C24E C25E 175.9(11) .
C23E C24E C25E C26E 0.8(16) .
C24E C25E C26E C27E 0.3(16) .
C24E C25E C26E O2E 179.9(14) .
C36E O2E C26E C25E -2(4) .
C36J O2E C26E C25E -179(4) .
C36E O2E C26E C27E 178(3) .
C36J O2E C26E C27E 0(4) .
C25E C26E C27E C28E -0.8(16) .
O2E C26E C27E C28E 179.6(14) .
C26E C27E C28E C23E 0.1(16) .
C24E C23E C28E C27E 0.9(14) .
N4E C23E C28E C27E -176.4(12) .
C15E C14E C29E C30E -83.2(16) .
C13E C14E C29E C30E 94.4(16) .
C14E C29E C30E C31E 75(2) .
C29E C30E C31E C32E -72(3) .
C30E C31E C32E C33E 104(2) .
C31E C32E C33E C34E -56(2) .
C16E C15E C34E C33E -83.1(14) .
C14E C15E C34E C33E 93.7(14) .
C32E C33E C34E C15E -54.1(19) .
C7F N1F C1F C6F -122.8(12) .
Fe2 N1F C1F C6F 58.0(13) .
C7F N1F C1F C2F 58.3(14) .
Fe2 N1F C1F C2F -120.9(11) .
C6F C1F C2F C3F 1.1(16) .
N1F C1F C2F C3F 180.0(12) .
C1F C2F C3F C4F 0.3(17) .
C2F C3F C4F C5F -1.6(17) .
C2F C3F C4F O1F 173.0(19) .
C35F O1F C4F C3F 53(4) .
C35F O1F C4F C5F -132(4) .
C3F C4F C5F C6F 1.4(17) .
O1F C4F C5F C6F -173.5(18) .
C2F C1F C6F C5F -1.4(16) .
N1F C1F C6F C5F 179.7(13) .
C4F C5F C6F C1F 0.2(18) .
C1F N1F C7F C8F -179.7(9) .
Fe2 N1F C7F C8F -0.4(12) .
C12F N2F C8F C9F 0.0(11) .
Fe2 N2F C8F C9F -173.2(7) .
C12F N2F C8F C7F 178.9(9) .
Fe2 N2F C8F C7F 5.7(9) .
N1F C7F C8F N2F -3.6(13) .
N1F C7F C8F C9F 175.3(10) .
N2F C8F C9F C10F 0.0(12) .
C7F C8F C9F C10F -178.7(9) .
C8F C9F C10F C11F -0.1(12) .
C9F C10F C11F C12F 0.1(11) .
C9F C10F C11F C13F -170.0(10) .
C9F C10F C11F C13I 171.3(10) .
C8F N2F C12F C11F 0.0(12) .
Fe2 N2F C12F C11F 171.9(7) .
C10F C11F C12F N2F -0.1(12) .
C13F C11F C12F N2F 170.0(10) .
C13I C11F C12F N2F -171.6(10) .
C21F N3F C17F C18F -1.0(12) .
Fe4 N3F C17F C18F 171.3(7) 2_655
N3F C17F C18F C19F 0.8(12) .
N3F C17F C18F C16I 174.1(9) .
N3F C17F C18F C16F -167.8(10) .
C17F C18F C19F C20F 0.2(11) .
C16I C18F C19F C20F -172.8(10) .
C16F C18F C19F C20F 168.7(10) .
C18F C19F C20F C21F -1.1(13) .
C17F N3F C21F C20F 0.1(12) .
Fe4 N3F C21F C20F -173.5(8) 2_655
C17F N3F C21F C22F -179.4(9) .
Fe4 N3F C21F C22F 7.0(9) 2_655
C19F C20F C21F N3F 1.0(13) .
C19F C20F C21F C22F -179.6(10) .
C23F N4F C22F C21F -179.4(10) .
Fe4 N4F C22F C21F -1.8(13) 2_655
N3F C21F C22F N4F -3.7(13) .
C20F C21F C22F N4F 176.8(10) .
C22F N4F C23F C28F -117.9(13) .
Fe4 N4F C23F C28F 64.9(15) 2_655
C22F N4F C23F C24F 63.8(15) .
Fe4 N4F C23F C24F -113.4(13) 2_655
C28F C23F C24F C25F -2.5(16) .
N4F C23F C24F C25F 175.8(14) .
C23F C24F C25F C26F 1.8(17) .
C24F C25F C26F C27F 0.3(17) .
C24F C25F C26F O2F 176.6(19) .
C36K O2F C26F C27F -157(3) .
C36F O2F C26F C27F 41(7) .
C36K O2F C26F C25F 26(4) .
C36F O2F C26F C25F -136(7) .
C25F C26F C27F C28F -1.6(18) .
O2F C26F C27F C28F -178(2) .
C24F C23F C28F C27F 1.1(16) .
N4F C23F C28F C27F -177.2(14) .
C26F C27F C28F C23F 0.9(18) .
C13F N5F N6F C16F -1.3(18) .
N6F N5F C13F C14F 0.6(17) .
N6F N5F C13F C11F 177.0(14) .
C12F C11F C13F N5F 58.7(13) .
C10F C11F C13F N5F -131.6(11) .
C12F C11F C13F C14F -125.0(12) .
C10F C11F C13F C14F 44.7(15) .
N5F C13F C14F C15F 0.5(14) .
C11F C13F C14F C15F -175.4(13) .
N5F C13F C14F C29F -179.6(15) .
C11F C13F C14F C29F 4.5(18) .
C13F C14F C15F C16F -0.9(13) .
C29F C14F C15F C16F 179.2(14) .
C13F C14F C15F C34F 179.9(14) .
C29F C14F C15F C34F 0.0(17) .
N5F N6F C16F C15F 0.8(17) .
N5F N6F C16F C18F 179.1(14) .
C14F C15F C16F N6F 0.2(14) .
C34F C15F C16F N6F 179.5(15) .
C14F C15F C16F C18F -177.8(13) .
C34F C15F C16F C18F 1.4(17) .
C19F C18F C16F N6F 125.4(11) .
C17F C18F C16F N6F -66.4(13) .
C19F C18F C16F C15F -56.4(14) .
C17F C18F C16F C15F 111.8(12) .
C15F C14F C29F C30F -82(2) .
C13F C14F C29F C30F 98.4(19) .
C14F C29F C30F C31F 71(3) .
C29F C30F C31F C32F -64(3) .
C30F C31F C32F C33F 98(3) .
C31F C32F C33F C34F -54(3) .
C14F C15F C34F C33F 98.8(19) .
C16F C15F C34F C33F -80(2) .
C32F C33F C34F C15F -55(3) .
C13I N5I N6I C16I 3.0(19) .
N6I N5I C13I C14I 1.3(17) .
N6I N5I C13I C11F -179.2(13) .
C12F C11F C13I N5I -60.0(13) .
C10F C11F C13I N5I 128.9(11) .
C12F C11F C13I C14I 119.5(12) .
C10F C11F C13I C14I -51.5(15) .
N5I C13I C14I C15I -1.5(15) .
C11F C13I C14I C15I 179.0(11) .
N5I C13I C14I C29I 174.3(14) .
C11F C13I C14I C29I -5.2(18) .
C13I C14I C15I C16I -2.2(13) .
C29I C14I C15I C16I -178.1(13) .
C13I C14I C15I C34I 174.6(14) .
C29I C14I C15I C34I -1.4(16) .
N5I N6I C16I C15I -7.0(17) .
N5I N6I C16I C18F 173.4(13) .
C14I C15I C16I N6I 6.4(14) .
C34I C15I C16I N6I -170.3(15) .
C14I C15I C16I C18F -174.1(12) .
C34I C15I C16I C18F 9.2(17) .
C19F C18F C16I N6I -138.5(11) .
C17F C18F C16I N6I 48.5(13) .
C19F C18F C16I C15I 42.0(15) .
C17F C18F C16I C15I -131.0(11) .
C15I C14I C29I C30I 95.9(19) .
C13I C14I C29I C30I -80(2) .
C14I C29I C30I C31I -59(3) .
C29I C30I C31I C32I -44(4) .
C30I C31I C32I C33I 91(4) .
C31I C32I C33I C34I -70(3) .
C16I C15I C34I C33I 91.3(19) .
C14I C15I C34I C33I -85.2(19) .
C32I C33I C34I C15I 83(3) .
C7G N1G C1G C2G -127.6(15) .
Fe3 N1G C1G C2G 57.6(16) .
C7G N1G C1G C6G 54.2(17) .
Fe3 N1G C1G C6G -120.6(12) .
C6G C1G C2G C3G 2.1(16) .
N1G C1G C2G C3G -176.1(15) .
C1G C2G C3G C4G 1.1(19) .
C2G C3G C4G C5G -4.3(18) .
C2G C3G C4G O1G 171.6(18) .
C35G O1G C4G C3G -178(2) .
C35G O1G C4G C5G -2(3) .
C3G C4G C5G C6G 4.1(17) .
O1G C4G C5G C6G -171.8(17) .
C4G C5G C6G C1G -0.7(17) .
C2G C1G C6G C5G -2.3(16) .
N1G C1G C6G C5G 175.9(14) .
C1G N1G C7G C8G -173.8(11) .
Fe3 N1G C7G C8G 1.9(15) .
C12G N2G C8G C9G -2.9(12) .
Fe3 N2G C8G C9G -174.5(8) .
C12G N2G C8G C7G 174.1(10) .
Fe3 N2G C8G C7G 2.6(10) .
N1G C7G C8G N2G -3.1(15) .
N1G C7G C8G C9G 174.0(12) .
N2G C8G C9G C10G 3.1(14) .
C7G C8G C9G C10G -173.7(11) .
C8G C9G C10G C11G -2.0(14) .
C9G C10G C11G C12G 1.0(12) .
C9G C10G C11G C13G 168.3(10) .
C8G N2G C12G C11G 1.9(13) .
Fe3 N2G C12G C11G 171.8(7) .
C10G C11G C12G N2G -0.9(12) .
C13G C11G C12G N2G -168.9(10) .
C13G N5G N6G C16G -0.5(18) .
N6G N5G C13G C14G 1.6(16) .
N6G N5G C13G C11G -179.3(13) .
C10G C11G C13G N5G 125.2(11) .
C12G C11G C13G N5G -67.6(12) .
C10G C11G C13G C14G -55.7(15) .
C12G C11G C13G C14G 111.5(12) .
N5G C13G C14G C15G -0.5(14) .
C11G C13G C14G C15G -179.4(13) .
N5G C13G C14G C29G -180.0(15) .
C11G C13G C14G C29G 1.1(18) .
C13G C14G C15G C16G -1.6(13) .
C29G C14G C15G C16G 177.9(14) .
C13G C14G C15G C34G 175.5(14) .
C29G C14G C15G C34G -5.0(17) .
N5G N6G C16G C15G -1.7(17) .
C14G C15G C16G N6G 2.8(13) .
C34G C15G C16G N6G -174.2(15) .
C13G C14G C29G C30G -79.2(19) .
C15G C14G C29G C30G 101.3(18) .
C14G C29G C30G C31G -60(3) .
C29G C30G C31G C32G -45(4) .
C30G C31G C32G C33G 90(4) .
C31G C32G C33G C34G -65(4) .
C14G C15G C34G C33G -82.3(19) .
C16G C15G C34G C33G 94.6(18) .
C32G C33G C34G C15G 79(3) .
C7H N1H C1H C6H 53.6(12) .
Fe1 N1H C1H C6H -121.9(8) .
C7H N1H C1H C2H -128.7(10) .
Fe1 N1H C1H C2H 55.7(11) .
C6H C1H C2H C3H -2.7(13) .
N1H C1H C2H C3H 179.6(10) .
C1H C2H C3H C4H 2.1(14) .
C2H C3H C4H C5H -0.4(14) .
C2H C3H C4H O1H 179.1(11) .
C35H O1H C4H C3H 173.9(14) .
C35H O1H C4H C5H -6.6(18) .
C3H C4H C5H C6H -0.6(14) .
O1H C4H C5H C6H 179.9(11) .
C4H C5H C6H C1H -0.1(13) .
C2H C1H C6H C5H 1.7(12) .
N1H C1H C6H C5H 179.5(9) .
C1H N1H C7H C8H -174.4(8) .
Fe1 N1H C7H C8H 1.7(11) .
C12H N2H C8H C9H -1.5(12) .
Fe1 N2H C8H C9H -175.5(7) .
C12H N2H C8H C7H 176.6(8) .
Fe1 N2H C8H C7H 2.6(9) .
N1H C7H C8H N2H -2.9(12) .
N1H C7H C8H C9H 175.2(9) .
N2H C8H C9H C10H 0.7(12) .
C7H C8H C9H C10H -177.2(9) .
C8H C9H C10H C11H 1.0(12) .
C9H C10H C11H C12H -1.7(11) .
C9H C10H C11H C13H -179.1(10) .
C8H N2H C12H C11H 0.7(11) .
Fe1 N2H C12H C11H 173.6(7) .
C10H C11H C12H N2H 0.9(11) .
C13H C11H C12H N2H 178.4(10) .
C13H N5H N6H C16H -1(2) .
N6H N5H C13H C14H 2.2(18) .
N6H N5H C13H C11H -177.4(16) .
C10H C11H C13H N5H -85.7(14) .
C12H C11H C13H N5H 96.9(13) .
C10H C11H C13H C14H 94.6(13) .
C12H C11H C13H C14H -82.7(13) .
N5H C13H C14H C15H -1.6(15) .
C11H C13H C14H C15H 178.0(13) .
N5H C13H C14H C29H 172.7(17) .
C11H C13H C14H C29H -7.7(19) .
C13H C14H C15H C16H -0.5(14) .
C29H C14H C15H C16H -175.0(16) .
C13H C14H C15H C34H 173.6(16) .
C29H C14H C15H C34H -0.9(19) .
N5H N6H C16H C15H -1.6(18) .
C14H C15H C16H N6H 2.1(15) .
C34H C15H C16H N6H -171.9(17) .
C15H C14H C29H C30H 83(2) .
C13H C14H C29H C30H -92(2) .
C32H C31H C30H C29H 67(4) .
C14H C29H C30H C31H -73(3) .
C30H C31H C32H C33H -101(4) .
C34H C33H C32H C31H 57(4) .
C14H C15H C34H C33H -98(2) .
C16H C15H C34H C33H 75(3) .
C32H C33H C34H C15H 51(3) .
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 .
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 .
C12V C7V C8V C9V 0.0 .
C7V C8V C9V C10V 0.0 .
C8V C9V C10V C11V 0.0 .
C9V C10V C11V C12V 0.0 .
C10V C11V C12V C7V 0.0 .
C8V C7V C12V C11V 0.0 .
C18U C13U C14U C15U 0.0 .
C13U C14U C15U C16U 0.0 .
C14U C15U C16U C17U 0.0 .
C15U C16U C17U C18U 0.0 .
C16U C17U C18U C13U 0.0 .
C14U C13U C18U C17U 0.0 .
C6Y N1Y C2Y C3Y -20(4) .
C14Y N1Y C2Y C3Y 102(4) .
C10Y N1Y C2Y C3Y -140(4) .
N1Y C2Y C3Y C4Y 158(3) .
C2Y C3Y C4Y C5Y 123(5) .
C14Y N1Y C6Y C7Y 160(4) .
C10Y N1Y C6Y C7Y 42(5) .
C2Y N1Y C6Y C7Y -79(5) .
N1Y C6Y C7Y C8Y -169(4) .
C6Y C7Y C8Y C9Y -156(4) .
C6Y N1Y C10Y C11Y 179(4) .
C14Y N1Y C10Y C11Y 59(5) .
C2Y N1Y C10Y C11Y -62(5) .
C6Y N1Y C14Y C15Y 91(4) .
C10Y N1Y C14Y C15Y -150(4) .
C2Y N1Y C14Y C15Y -30(4) .
N1Y C10Y C11Y C12Y 169(4) .
C10Y C11Y C12Y C13Y 177(5) .
N1Y C14Y C15Y C16Y -179(3) .
C14Y C15Y C16Y C17Y -139(4) .
C10Z N1Z C2Z C3Z 125(4) .
C14Z N1Z C2Z C3Z 12(5) .
C6Z N1Z C2Z C3Z -113(4) .
N1Z C2Z C3Z C4Z -171(4) .
C2Z C3Z C4Z C5Z -129(5) .
C10Z N1Z C6Z C7Z 177(4) .
C14Z N1Z C6Z C7Z -65(5) .
C2Z N1Z C6Z C7Z 57(5) .
N1Z C6Z C7Z C8Z -149(5) .
C6Z C7Z C8Z C9Z -159(5) .
C14Z N1Z C10Z C11Z -171(6) .
C6Z N1Z C10Z C11Z -46(6) .
C2Z N1Z C10Z C11Z 71(6) .
N1Z C10Z C11Z C12Z -160(6) .
C10Z C11Z C12Z C13Z -169(7) .
C10Z N1Z C14Z C15Z -29(4) .
C6Z N1Z C14Z C15Z -152(4) .
C2Z N1Z C14Z C15Z 89(4) .
N1Z C14Z C15Z C16Z -131(4) .
C14Z C15Z C16Z C17Z -32(6) .
