#------------------------------------------------------------------------------
#$Date: 2019-06-19 12:43:27 +0300 (Wed, 19 Jun 2019) $
#$Revision: 216108 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/15/1551505.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_1551505
loop_
_publ_author_name
'William Cullen'
'M. Cristina Misuraca'
'Christopher A. Hunter'
'Nicholas H. Williams'
'Michael D. Ward'
_publ_section_title
;
 Highly efficient catalysis of the Kemp elimination in the cavity of a
 cubic coordination cage
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              231
_journal_page_last               236
_journal_paper_doi               10.1038/nchem.2452
_journal_volume                  8
_journal_year                    2016
_chemical_formula_moiety         'C360 H312 Co8 N72 O24, C7 H5 N O, 16(B F4)'
_chemical_formula_sum            'C367 H317 B16 Co8 F64 N73 O25'
_chemical_formula_weight         8010.32
_chemical_name_common            'M8L12 cubic cage with benzisoxazole guest'
_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   geom
_cell_angle_alpha                90
_cell_angle_beta                 108.089(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.2747(12)
_cell_length_b                   38.8257(17)
_cell_length_c                   42.232(2)
_cell_measurement_reflns_used    3629
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.54
_cell_measurement_theta_min      2.33
_cell_volume                     42512(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.536
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD''
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1488
_diffrn_reflns_av_unetI/netI     0.2008
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            121554
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         20.908
_diffrn_reflns_theta_min         0.944
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.6261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             16408
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1837
_refine_ls_number_reflns         22378
_refine_ls_number_restraints     2390
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.2881
_refine_ls_R_factor_gt           0.1561
_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] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4039
_refine_ls_wR_factor_ref         0.4535
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6399
_reflns_number_total             22378
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2452-s2.cif
_cod_data_source_block           c2c_sqd
_cod_depositor_comments          'hristoper changed into Christopher'
_cod_original_cell_volume        42512(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1551505
_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.
;
_shelxl_version_number           2013-4
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
Co1 Co 0.59605(9) 0.25960(6) 0.04446(6) 0.0758(8) Uani 1 1 d . . . . .
Co2 Co 0.40170(9) 0.03412(6) 0.12400(6) 0.0862(9) Uani 1 1 d . . . . .
Co3 Co 0.32302(10) 0.26153(8) -0.21390(7) 0.1105(11) Uani 1 1 d . . . . .
Co4 Co 0.12026(12) 0.03574(9) -0.13336(8) 0.1304(12) Uani 1 1 d . . . . .
N11A N 0.2745(4) 0.3039(3) -0.2367(3) 0.093(2) Uani 1 1 d G U . . .
C12A C 0.2281(4) 0.3015(2) -0.2624(3) 0.093(2) Uani 1 1 d G U . . .
H12A H 0.2158 0.2800 -0.2711 0.111 Uiso 1 1 calc R U . . .
C13A C 0.2002(3) 0.3311(3) -0.2751(2) 0.094(2) Uani 1 1 d DG U . . .
H13A H 0.1692 0.3294 -0.2922 0.113 Uiso 1 1 calc R U . . .
C14A C 0.2187(3) 0.3631(2) -0.2620(2) 0.097(2) Uani 1 1 d DG U . . .
C15A C 0.2650(3) 0.3656(2) -0.2363(2) 0.096(2) Uani 1 1 d DG U . . .
H15A H 0.2774 0.3870 -0.2276 0.115 Uiso 1 1 calc R U . . .
C16A C 0.2929(3) 0.3360(3) -0.2237(2) 0.095(2) Uani 1 1 d G U . . .
C17A C 0.1879(5) 0.3953(3) -0.2753(4) 0.102(3) Uani 1 1 d D U . . .
H17A H 0.1752 0.4050 -0.2582 0.122 Uiso 1 1 calc R U . . .
H17B H 0.2102 0.4122 -0.2807 0.122 Uiso 1 1 calc R U . . .
O18A O 0.1481(5) 0.3888(3) -0.3024(3) 0.123(3) Uani 1 1 d D U . . .
H18A H 0.1285 0.3751 -0.2977 0.147 Uiso 1 1 calc R U . . .
N21A N 0.4126(4) 0.3120(3) -0.1655(3) 0.099(2) Uani 1 1 d G U . . .
N22A N 0.3633(4) 0.3058(3) -0.1889(3) 0.099(2) Uani 1 1 d G U . . .
C23A C 0.3393(3) 0.3381(3) -0.1993(3) 0.099(2) Uani 1 1 d G U . . .
C24A C 0.3738(5) 0.3643(2) -0.1823(3) 0.101(2) Uani 1 1 d G U . . .
H24A H 0.3678 0.3879 -0.1845 0.121 Uiso 1 1 calc R U . . .
C25A C 0.4191(4) 0.3482(3) -0.1614(3) 0.101(2) Uani 1 1 d G U . . .
H25A H 0.4479 0.3594 -0.1475 0.121 Uiso 1 1 calc R U . . .
C26A C 0.4473(6) 0.2873(4) -0.1455(4) 0.094(2) Uani 1 1 d . U . . .
H26A H 0.4819 0.2967 -0.1397 0.113 Uiso 1 1 calc R U . . .
H26B H 0.4464 0.2669 -0.1588 0.113 Uiso 1 1 calc R U . . .
N31A N 0.6514(4) 0.2276(3) 0.0793(2) 0.097(2) Uani 1 1 d G U . . .
C32A C 0.6927(4) 0.2419(2) 0.1039(3) 0.101(2) Uani 1 1 d G U . . .
H32A H 0.6973 0.2657 0.1052 0.121 Uiso 1 1 calc R U . . .
C33A C 0.7273(4) 0.2207(2) 0.1267(2) 0.106(2) Uani 1 1 d DG U . . .
H33A H 0.7550 0.2302 0.1432 0.127 Uiso 1 1 calc R U . . .
C34A C 0.7206(4) 0.1852(2) 0.1249(2) 0.110(2) Uani 1 1 d DG U . . .
C35A C 0.6792(4) 0.1709(2) 0.1002(3) 0.103(2) Uani 1 1 d DG U . . .
H35A H 0.6747 0.1471 0.0990 0.124 Uiso 1 1 calc R U . . .
C36A C 0.6446(3) 0.1921(3) 0.0775(2) 0.096(2) Uani 1 1 d G U . . .
C37A C 0.7600(6) 0.1613(4) 0.1511(4) 0.122(3) Uani 1 1 d D U . . .
H37A H 0.7951 0.1683 0.1536 0.146 Uiso 1 1 calc R U . . .
H37B H 0.7544 0.1630 0.1726 0.146 Uiso 1 1 calc R U . . .
O38A O 0.7518(5) 0.1279(3) 0.1393(4) 0.155(4) Uani 1 1 d D U . . .
H38A H 0.7574 0.1266 0.1214 0.186 Uiso 1 1 calc R U . . .
N41A N 0.5229(3) 0.1928(3) 0.0123(2) 0.0847(19) Uani 1 1 d G U . . .
N42A N 0.5661(4) 0.2094(2) 0.0349(3) 0.086(2) Uani 1 1 d G U . . .
C43A C 0.6002(3) 0.1836(3) 0.0529(2) 0.089(2) Uani 1 1 d G U . . .
C44A C 0.5782(4) 0.1510(2) 0.0415(3) 0.088(2) Uani 1 1 d G U . . .
H44A H 0.5925 0.1297 0.0491 0.106 Uiso 1 1 calc R U . . .
C45A C 0.5304(4) 0.1567(3) 0.0164(3) 0.086(2) Uani 1 1 d G U . . .
H45A H 0.5079 0.1397 0.0047 0.103 Uiso 1 1 calc R U . . .
C46A C 0.4815(6) 0.2111(4) -0.0112(4) 0.0850(19) Uani 1 1 d . U . . .
H46A H 0.4759 0.2325 -0.0011 0.102 Uiso 1 1 calc R U . . .
H46B H 0.4503 0.1975 -0.0156 0.102 Uiso 1 1 calc R U . . .
C51A C 0.4370(3) 0.2770(2) -0.11428(18) 0.0912(18) Uani 1 1 d G U . . .
C52A C 0.3971(3) 0.2924(2) -0.1054(2) 0.092(2) Uani 1 1 d G U . . .
H52A H 0.3763 0.3088 -0.1193 0.111 Uiso 1 1 calc R U . . .
C53A C 0.3883(3) 0.2833(2) -0.0758(2) 0.091(2) Uani 1 1 d G U . . .
H53A H 0.3617 0.2936 -0.0699 0.109 Uiso 1 1 calc R U . . .
C54A C 0.4194(3) 0.2588(2) -0.05506(19) 0.088(2) Uani 1 1 d G U . . .
H54A H 0.4135 0.2527 -0.0352 0.106 Uiso 1 1 calc R U . . .
C55A C 0.4593(2) 0.24339(17) -0.06391(14) 0.0871(18) Uani 1 1 d G U . . .
C56A C 0.4681(2) 0.25249(17) -0.09352(14) 0.0879(18) Uani 1 1 d G U . . .
C57A C 0.5079(3) 0.2371(2) -0.10237(19) 0.087(2) Uani 1 1 d G U . . .
H57A H 0.5138 0.2432 -0.1222 0.104 Uiso 1 1 calc R U . . .
C58A C 0.5390(3) 0.2125(2) -0.0816(2) 0.085(2) Uani 1 1 d G U . . .
H58A H 0.5656 0.2022 -0.0875 0.102 Uiso 1 1 calc R U . . .
C59A C 0.5302(3) 0.2034(2) -0.0520(2) 0.084(2) Uani 1 1 d G U . . .
H59A H 0.5510 0.1870 -0.0381 0.101 Uiso 1 1 calc R U . . .
C60A C 0.4903(3) 0.2189(2) -0.04315(18) 0.0850(18) Uani 1 1 d G U . . .
N11B N 0.6373(4) 0.3059(2) 0.0638(3) 0.110(2) Uani 1 1 d G U . . .
C12B C 0.6763(4) 0.3224(3) 0.0549(2) 0.114(2) Uani 1 1 d G U . . .
H12B H 0.6836 0.3158 0.0356 0.137 Uiso 1 1 calc R U . . .
C13B C 0.7044(4) 0.3487(3) 0.0747(3) 0.119(2) Uani 1 1 d DG U . . .
H13B H 0.7304 0.3598 0.0687 0.143 Uiso 1 1 calc R U . . .
C14B C 0.6935(4) 0.3586(3) 0.1034(3) 0.122(2) Uani 1 1 d DG U . . .
C15B C 0.6545(4) 0.3421(3) 0.1124(3) 0.116(2) Uani 1 1 d DG U . . .
H15B H 0.6472 0.3487 0.1316 0.139 Uiso 1 1 calc R U . . .
C16B C 0.6264(4) 0.3158(3) 0.0926(3) 0.109(2) Uani 1 1 d G U . . .
C17B C 0.7268(6) 0.3850(4) 0.1269(4) 0.134(3) Uani 1 1 d D U . . .
H17C H 0.7053 0.4037 0.1303 0.161 Uiso 1 1 calc R U . . .
H17D H 0.7434 0.3744 0.1484 0.161 Uiso 1 1 calc R U . . .
O18B O 0.7622(5) 0.3974(4) 0.1146(4) 0.157(4) Uani 1 1 d D U . . .
H18B H 0.7482 0.4079 0.0974 0.189 Uiso 1 1 calc R U . . .
N21B N 0.5261(4) 0.2637(2) 0.0964(3) 0.0914(19) Uani 1 1 d G U . . .
N22B N 0.5648(4) 0.2758(3) 0.0831(2) 0.094(2) Uani 1 1 d G U . . .
C23B C 0.5926(4) 0.3024(3) 0.1042(3) 0.100(2) Uani 1 1 d G U . . .
C24B C 0.5711(5) 0.3067(3) 0.1306(3) 0.097(2) Uani 1 1 d G U . . .
H24B H 0.5821 0.3225 0.1479 0.117 Uiso 1 1 calc R U . . .
C25B C 0.5301(4) 0.2828(3) 0.1257(3) 0.094(2) Uani 1 1 d G U . . .
H25B H 0.5093 0.2802 0.1394 0.112 Uiso 1 1 calc R U . . .
C26B C 0.4950(6) 0.2356(4) 0.0838(4) 0.088(2) Uani 1 1 d . U . . .
H26C H 0.4887 0.2350 0.0599 0.105 Uiso 1 1 calc R U . . .
H26D H 0.4620 0.2395 0.0874 0.105 Uiso 1 1 calc R U . . .
N31B N 0.3560(4) -0.0034(2) 0.0907(2) 0.097(2) Uani 1 1 d G U . . .
C32B C 0.3151(4) -0.0221(3) 0.0950(2) 0.099(2) Uani 1 1 d G U . . .
H32B H 0.3058 -0.0192 0.1142 0.119 Uiso 1 1 calc R U . . .
C33B C 0.2881(4) -0.0452(3) 0.0707(3) 0.100(2) Uani 1 1 d DG U . . .
H33B H 0.2608 -0.0577 0.0736 0.121 Uiso 1 1 calc R U . . .
C34B C 0.3020(4) -0.0496(2) 0.0419(2) 0.102(2) Uani 1 1 d DG U . . .
C35B C 0.3429(4) -0.0309(3) 0.0376(2) 0.099(2) Uani 1 1 d DG U . . .
H35B H 0.3523 -0.0338 0.0183 0.119 Uiso 1 1 calc R U . . .
C36B C 0.3699(3) -0.0078(2) 0.0619(3) 0.096(2) Uani 1 1 d G U . . .
C37B C 0.2707(6) -0.0751(4) 0.0138(4) 0.109(3) Uani 1 1 d D U . . .
H37C H 0.2463 -0.0619 -0.0036 0.131 Uiso 1 1 calc R U . . .
H37D H 0.2944 -0.0863 0.0041 0.131 Uiso 1 1 calc R U . . .
O38B O 0.2442(5) -0.0999(3) 0.0252(3) 0.130(3) Uani 1 1 d D U . . .
H38B H 0.2219 -0.0907 0.0317 0.195 Uiso 1 1 calc R U . . .
N41B N 0.4778(4) 0.0455(2) 0.0767(3) 0.0892(19) Uani 1 1 d G U . . .
N42B N 0.4334(4) 0.0326(3) 0.0834(2) 0.0904(19) Uani 1 1 d G U . . .
C43B C 0.4092(4) 0.0084(3) 0.0582(3) 0.0930(19) Uani 1 1 d G U . . .
C44B C 0.4387(5) 0.0063(3) 0.0358(2) 0.092(2) Uani 1 1 d G U . . .
H44B H 0.4316 -0.0076 0.0170 0.111 Uiso 1 1 calc R U . . .
C45B C 0.4811(4) 0.0293(3) 0.0472(3) 0.091(2) Uani 1 1 d G U . . .
H45B H 0.5066 0.0330 0.0372 0.109 Uiso 1 1 calc R U . . .
C46B C 0.5104(6) 0.0723(4) 0.0940(4) 0.086(2) Uani 1 1 d . U . . .
H46C H 0.5439 0.0704 0.0907 0.103 Uiso 1 1 calc R U . . .
H46D H 0.5153 0.0702 0.1177 0.103 Uiso 1 1 calc R U . . .
C51B C 0.5147(3) 0.20010(16) 0.0979(2) 0.0834(19) Uani 1 1 d G U . . .
C52B C 0.5611(3) 0.1986(2) 0.1235(2) 0.081(2) Uani 1 1 d G U . . .
H52B H 0.5777 0.2188 0.1328 0.098 Uiso 1 1 calc R U . . .
C53B C 0.5828(3) 0.1668(2) 0.13528(18) 0.082(2) Uani 1 1 d G U . . .
H53B H 0.6139 0.1658 0.1524 0.098 Uiso 1 1 calc R U . . .
C54B C 0.5581(3) 0.1366(2) 0.12136(18) 0.081(2) Uani 1 1 d G U . . .
H54B H 0.5726 0.1154 0.1292 0.097 Uiso 1 1 calc R U . . .
C55B C 0.5116(2) 0.13815(15) 0.09569(15) 0.0808(18) Uani 1 1 d G U . . .
C56B C 0.4899(2) 0.16988(15) 0.08395(15) 0.0815(18) Uani 1 1 d G U . . .
C57B C 0.4434(3) 0.1714(2) 0.05828(18) 0.081(2) Uani 1 1 d G U . . .
H57B H 0.4289 0.1926 0.0504 0.098 Uiso 1 1 calc R U . . .
C58B C 0.4186(3) 0.1412(2) 0.04436(18) 0.080(2) Uani 1 1 d G U . . .
H58B H 0.3875 0.1422 0.0272 0.096 Uiso 1 1 calc R U . . .
C59B C 0.4403(3) 0.1094(2) 0.0561(2) 0.080(2) Uani 1 1 d G U . . .
H59B H 0.4237 0.0892 0.0468 0.096 Uiso 1 1 calc R U . . .
C60B C 0.4868(3) 0.10793(15) 0.0818(2) 0.0819(18) Uani 1 1 d G U . . .
N11C N 0.4454(4) 0.0758(2) 0.1521(3) 0.103(2) Uani 1 1 d G U . . .
C12C C 0.4928(4) 0.0732(2) 0.1768(3) 0.105(2) Uani 1 1 d G U . . .
H12C H 0.5076 0.0517 0.1830 0.126 Uiso 1 1 calc R U . . .
C13C C 0.5179(3) 0.1027(3) 0.1923(2) 0.107(2) Uani 1 1 d DG U . . .
H13C H 0.5496 0.1009 0.2089 0.129 Uiso 1 1 calc R U . . .
C14C C 0.4957(4) 0.1349(2) 0.1831(2) 0.109(2) Uani 1 1 d DG U . . .
C15C C 0.4483(4) 0.1375(2) 0.1583(2) 0.104(2) Uani 1 1 d DG U . . .
H15C H 0.4334 0.1590 0.1521 0.125 Uiso 1 1 calc R U . . .
C16C C 0.4232(3) 0.1080(3) 0.1428(2) 0.101(2) Uani 1 1 d G U . . .
C17C C 0.5224(6) 0.1670(3) 0.2001(4) 0.117(3) Uani 1 1 d D U . . .
H17E H 0.5230 0.1837 0.1831 0.141 Uiso 1 1 calc R U . . .
H17F H 0.5022 0.1768 0.2132 0.141 Uiso 1 1 calc R U . . .
O18C O 0.5703(5) 0.1621(4) 0.2198(3) 0.147(4) Uani 1 1 d D U . . .
H18C H 0.5881 0.1548 0.2088 0.220 Uiso 1 1 calc R U . . .
N21C N 0.3016(4) 0.0863(3) 0.0850(3) 0.099(2) Uani 1 1 d G U . . .
N22C N 0.3515(5) 0.0779(2) 0.1064(3) 0.098(2) Uani 1 1 d G U . . .
C23C C 0.3771(4) 0.1090(3) 0.1194(3) 0.098(2) Uani 1 1 d G U . . .
C24C C 0.3431(5) 0.1368(2) 0.1060(3) 0.098(2) Uani 1 1 d G U . . .
H24C H 0.3501 0.1600 0.1104 0.117 Uiso 1 1 calc R U . . .
C25C C 0.2964(4) 0.1227(3) 0.0847(3) 0.098(2) Uani 1 1 d G U . . .
H25C H 0.2675 0.1352 0.0726 0.117 Uiso 1 1 calc R U . . .
C26C C 0.2663(7) 0.0615(4) 0.0632(4) 0.103(2) Uani 1 1 d . U . . .
H26E H 0.2681 0.0400 0.0753 0.123 Uiso 1 1 calc R U . . .
H26F H 0.2313 0.0702 0.0581 0.123 Uiso 1 1 calc R U . . .
N31C N 0.0627(6) 0.0001(4) -0.1638(3) 0.165(3) Uani 1 1 d G U . . .
C32C C 0.0165(6) 0.0101(3) -0.1871(4) 0.169(3) Uani 1 1 d G U . . .
H32C H 0.0086 0.0333 -0.1906 0.203 Uiso 1 1 calc R U . . .
C33C C -0.0177(5) -0.0147(3) -0.2050(3) 0.171(3) Uani 1 1 d DG U . . .
H33C H -0.0486 -0.0080 -0.2206 0.206 Uiso 1 1 calc R U . . .
C34C C -0.0059(5) -0.0494(3) -0.1996(3) 0.173(3) Uani 1 1 d DG U . . .
C35C C 0.0403(5) -0.0594(3) -0.1764(4) 0.169(3) Uani 1 1 d DG U . . .
H35C H 0.0482 -0.0827 -0.1728 0.202 Uiso 1 1 calc R U . . .
C36C C 0.0745(5) -0.0347(4) -0.1584(3) 0.162(3) Uani 1 1 d G U . . .
C37C C -0.0444(7) -0.0776(4) -0.2205(6) 0.180(3) Uani 1 1 d D U . . .
H37E H -0.0736 -0.0801 -0.2122 0.216 Uiso 1 1 calc R U . . .
H37F H -0.0570 -0.0710 -0.2437 0.216 Uiso 1 1 calc R U . . .
O38C O -0.0170(6) -0.1083(4) -0.2168(4) 0.197(4) Uani 1 1 d D U . . .
H38C H 0.0005 -0.1085 -0.2295 0.236 Uiso 1 1 calc R U . . .
N41C N 0.1975(5) -0.0248(4) -0.0976(3) 0.140(2) Uani 1 1 d G U . . .
N42C N 0.1511(7) -0.0129(3) -0.1209(4) 0.146(3) Uani 1 1 d G U . . .
C43C C 0.1227(5) -0.0420(5) -0.1371(3) 0.153(3) Uani 1 1 d G U . . .
C44C C 0.1515(7) -0.0719(3) -0.1237(4) 0.150(3) Uani 1 1 d G U . . .
H44C H 0.1418 -0.0945 -0.1299 0.180 Uiso 1 1 calc R U . . .
C45C C 0.1977(6) -0.0614(4) -0.0993(4) 0.145(3) Uani 1 1 d G U . . .
H45C H 0.2236 -0.0758 -0.0866 0.174 Uiso 1 1 calc R U . . .
C46C C 0.2368(8) -0.0061(5) -0.0747(5) 0.128(2) Uani 1 1 d . U . . .
H46E H 0.2430 0.0149 -0.0853 0.154 Uiso 1 1 calc R U . . .
H46F H 0.2683 -0.0196 -0.0688 0.154 Uiso 1 1 calc R U . . .
C51C C 0.2768(4) 0.0544(2) 0.0319(2) 0.105(2) Uani 1 1 d G U . . .
C52C C 0.3195(4) 0.0693(2) 0.0260(3) 0.104(2) Uani 1 1 d G U . . .
H52C H 0.3407 0.0841 0.0416 0.125 Uiso 1 1 calc R U . . .
C53C C 0.3305(3) 0.0620(2) -0.0033(3) 0.105(2) Uani 1 1 d G U . . .
H53C H 0.3591 0.0719 -0.0072 0.126 Uiso 1 1 calc R U . . .
C54C C 0.2989(3) 0.0398(2) -0.0267(2) 0.108(2) Uani 1 1 d G U . . .
H54C H 0.3062 0.0349 -0.0463 0.130 Uiso 1 1 calc R U . . .
C55C C 0.2561(3) 0.02496(19) -0.02077(18) 0.112(2) Uani 1 1 d G U . . .
C56C C 0.2451(3) 0.03228(19) 0.00851(18) 0.109(2) Uani 1 1 d G U . . .
C57C C 0.2024(3) 0.0174(3) 0.0144(2) 0.111(2) Uani 1 1 d G U . . .
H57C H 0.1950 0.0223 0.0340 0.134 Uiso 1 1 calc R U . . .
C58C C 0.1707(3) -0.0047(2) -0.0090(3) 0.115(2) Uani 1 1 d G U . . .
H58C H 0.1421 -0.0147 -0.0050 0.138 Uiso 1 1 calc R U . . .
C59C C 0.1817(4) -0.0121(2) -0.0382(3) 0.118(2) Uani 1 1 d G U . . .
H59C H 0.1606 -0.0269 -0.0539 0.141 Uiso 1 1 calc R U . . .
C60C C 0.2245(4) 0.0028(2) -0.0442(2) 0.119(2) Uani 1 1 d G U . . .
N11D N 0.0860(4) 0.0375(3) -0.0952(3) 0.114(2) Uani 1 1 d G U . . .
C12D C 0.0445(5) 0.0176(3) -0.0936(2) 0.115(2) Uani 1 1 d G U . . .
H12D H 0.0291 0.0022 -0.1106 0.138 Uiso 1 1 calc R U . . .
C13D C 0.0261(4) 0.0207(3) -0.0665(3) 0.116(2) Uani 1 1 d DG U . . .
H13D H -0.0017 0.0073 -0.0655 0.139 Uiso 1 1 calc R U . . .
C14D C 0.0491(4) 0.0437(3) -0.0411(2) 0.116(2) Uani 1 1 d DG U . . .
C15D C 0.0906(4) 0.0637(3) -0.0427(3) 0.114(2) Uani 1 1 d DG U . . .
H15D H 0.1060 0.0791 -0.0256 0.137 Uiso 1 1 calc R U . . .
C16D C 0.1090(4) 0.0606(3) -0.0698(3) 0.113(2) Uani 1 1 d G U . . .
C17D C 0.0284(6) 0.0476(4) -0.0120(4) 0.117(3) Uani 1 1 d D U . . .
H17G H 0.0554 0.0405 0.0079 0.141 Uiso 1 1 calc R U . . .
H17H H 0.0224 0.0720 -0.0095 0.141 Uiso 1 1 calc R U . . .
O18D O -0.0145(5) 0.0309(3) -0.0122(3) 0.124(3) Uani 1 1 d D U . . .
H18D H -0.0103 0.0102 -0.0137 0.148 Uiso 1 1 calc R U . . .
N21D N 0.2173(5) 0.0894(3) -0.0935(3) 0.110(2) Uani 1 1 d G U . . .
N22D N 0.1713(5) 0.0700(3) -0.0984(3) 0.111(2) Uani 1 1 d G U . . .
C23D C 0.1535(4) 0.0758(3) -0.0707(4) 0.111(2) Uani 1 1 d G U . . .
C24D C 0.1884(5) 0.0987(3) -0.0486(3) 0.109(2) Uani 1 1 d G U . . .
H24D H 0.1859 0.1068 -0.0284 0.131 Uiso 1 1 calc R U . . .
C25D C 0.2279(4) 0.1071(3) -0.0627(3) 0.109(2) Uani 1 1 d G U . . .
H25D H 0.2557 0.1216 -0.0534 0.131 Uiso 1 1 calc R U . . .
C26D C 0.2444(7) 0.0938(5) -0.1172(5) 0.112(2) Uani 1 1 d . U . . .
H26G H 0.2409 0.0732 -0.1307 0.135 Uiso 1 1 calc R U . . .
H26H H 0.2807 0.0973 -0.1056 0.135 Uiso 1 1 calc R U . . .
N31D N 0.3658(6) 0.2677(4) -0.2495(3) 0.158(3) Uani 1 1 d G U . . .
C32D C 0.4100(6) 0.2850(3) -0.2505(3) 0.161(3) Uani 1 1 d G U . . .
H32D H 0.4260 0.3007 -0.2338 0.194 Uiso 1 1 calc R U . . .
C33D C 0.4302(5) 0.2788(3) -0.2764(3) 0.163(3) Uani 1 1 d DG U . . .
H33D H 0.4598 0.2904 -0.2770 0.196 Uiso 1 1 calc R U . . .
C34D C 0.4063(5) 0.2554(3) -0.3013(3) 0.164(3) Uani 1 1 d DG U . . .
C35D C 0.3622(5) 0.2382(3) -0.3003(3) 0.160(3) Uani 1 1 d DG U . . .
H35D H 0.3462 0.2225 -0.3170 0.191 Uiso 1 1 calc R U . . .
C36D C 0.3419(5) 0.2443(4) -0.2744(4) 0.154(2) Uani 1 1 d G U . . .
C37D C 0.4332(7) 0.2444(5) -0.3279(5) 0.168(3) Uani 1 1 d D U . . .
H37G H 0.4399 0.2198 -0.3272 0.202 Uiso 1 1 calc R U . . .
H37H H 0.4127 0.2508 -0.3503 0.202 Uiso 1 1 calc R U . . .
O38D O 0.4787(6) 0.2632(4) -0.3172(4) 0.185(4) Uani 1 1 d D U . . .
H38D H 0.4952 0.2573 -0.2983 0.221 Uiso 1 1 calc R U . . .
N41D N 0.2403(5) 0.2040(4) -0.2602(4) 0.137(2) Uani 1 1 d G U . . .
N42D N 0.2844(6) 0.2255(3) -0.2542(3) 0.141(2) Uani 1 1 d G U . . .
C43D C 0.3030(5) 0.2228(4) -0.2820(4) 0.145(2) Uani 1 1 d G U . . .
C44D C 0.2703(7) 0.1996(4) -0.3052(3) 0.142(3) Uani 1 1 d G U . . .
H44D H 0.2737 0.1932 -0.3256 0.171 Uiso 1 1 calc R U . . .
C45D C 0.2316(5) 0.1880(3) -0.2917(4) 0.139(2) Uani 1 1 d G U . . .
H45D H 0.2052 0.1727 -0.3017 0.167 Uiso 1 1 calc R U . . .
C46D C 0.2179(8) 0.1973(5) -0.2357(5) 0.130(2) Uani 1 1 d . U . . .
H46G H 0.1819 0.1916 -0.2464 0.156 Uiso 1 1 calc R U . . .
H46H H 0.2189 0.2182 -0.2230 0.156 Uiso 1 1 calc R U . . .
C51D C 0.2231(4) 0.1247(3) -0.1395(2) 0.115(2) Uani 1 1 d G U . . .
C52D C 0.1808(4) 0.1426(3) -0.1362(3) 0.117(2) Uani 1 1 d G U . . .
H52D H 0.1671 0.1368 -0.1193 0.140 Uiso 1 1 calc R U . . .
C53D C 0.1591(3) 0.1692(3) -0.1581(3) 0.118(2) Uani 1 1 d G U . . .
H53D H 0.1309 0.1812 -0.1558 0.141 Uiso 1 1 calc R U . . .
C54D C 0.1797(3) 0.1779(2) -0.1833(3) 0.118(2) Uani 1 1 d G U . . .
H54D H 0.1652 0.1957 -0.1979 0.142 Uiso 1 1 calc R U . . .
C55D C 0.2219(3) 0.15997(19) -0.18661(19) 0.119(2) Uani 1 1 d G U . . .
C56D C 0.2436(3) 0.13335(18) -0.16474(19) 0.117(2) Uani 1 1 d G U . . .
C57D C 0.2859(3) 0.1154(2) -0.1681(3) 0.117(2) Uani 1 1 d G U . . .
H57D H 0.3004 0.0976 -0.1534 0.141 Uiso 1 1 calc R U . . .
C58D C 0.3064(4) 0.1241(3) -0.1933(3) 0.118(2) Uani 1 1 d G U . . .
H58D H 0.3346 0.1121 -0.1955 0.142 Uiso 1 1 calc R U . . .
C59D C 0.2847(4) 0.1507(3) -0.2152(3) 0.120(2) Uani 1 1 d G U . . .
H59D H 0.2984 0.1566 -0.2320 0.144 Uiso 1 1 calc R U . . .
C60D C 0.2425(4) 0.1687(3) -0.2118(2) 0.123(2) Uani 1 1 d G U . . .
N11E N 0.6339(4) 0.2515(3) 0.0073(2) 0.095(2) Uani 1 1 d G U . . .
C12E C 0.6747(4) 0.2295(3) 0.0085(2) 0.098(2) Uani 1 1 d G U . . .
H12E H 0.6889 0.2159 0.0272 0.117 Uiso 1 1 calc R U . . .
C13E C 0.6943(4) 0.2279(3) -0.0182(2) 0.099(2) Uani 1 1 d DG U . . .
H13E H 0.7215 0.2132 -0.0173 0.119 Uiso 1 1 calc R U . . .
C14E C 0.6730(4) 0.2483(3) -0.0461(2) 0.101(2) Uani 1 1 d DG U . . .
C15E C 0.6322(4) 0.2703(3) -0.0474(2) 0.099(2) Uani 1 1 d DG U . . .
H15E H 0.6180 0.2840 -0.0661 0.118 Uiso 1 1 calc R U . . .
C16E C 0.6127(4) 0.2719(3) -0.0207(3) 0.097(2) Uani 1 1 d G U . . .
C17E C 0.6946(6) 0.2476(4) -0.0760(4) 0.105(2) Uani 1 1 d D U . . .
H17I H 0.6665 0.2445 -0.0965 0.126 Uiso 1 1 calc R U . . .
H17J H 0.7114 0.2694 -0.0773 0.126 Uiso 1 1 calc R U . . .
O18E O 0.7285(4) 0.2218(3) -0.0721(3) 0.123(3) Uani 1 1 d D U . . .
H18E H 0.7411 0.2221 -0.0873 0.185 Uiso 1 1 calc R U . . .
N21E N 0.5066(4) 0.3110(3) -0.0048(3) 0.0996(19) Uani 1 1 d G U . . .
N22E N 0.5497(4) 0.2885(3) 0.0027(2) 0.097(2) Uani 1 1 d G U . . .
C23E C 0.5709(4) 0.2901(3) -0.0240(3) 0.0976(19) Uani 1 1 d G U . . .
C24E C 0.5409(5) 0.3136(3) -0.0480(2) 0.099(2) Uani 1 1 d G U . . .
H24E H 0.5463 0.3196 -0.0680 0.118 Uiso 1 1 calc R U . . .
C25E C 0.5012(4) 0.3265(3) -0.0361(3) 0.099(2) Uani 1 1 d G U . . .
H25E H 0.4760 0.3424 -0.0470 0.119 Uiso 1 1 calc R U . . .
C26E C 0.4764(6) 0.3148(5) 0.0176(4) 0.102(2) Uani 1 1 d . U . . .
H26I H 0.4767 0.2932 0.0293 0.123 Uiso 1 1 calc R U . . .
H26J H 0.4410 0.3199 0.0049 0.123 Uiso 1 1 calc R U . . .
C46E C 0.4889(7) 0.4047(5) 0.1437(4) 0.114(3) Uani 1 1 d . U . . .
H46I H 0.5261 0.4033 0.1536 0.137 Uiso 1 1 calc R U . . .
H46J H 0.4814 0.4264 0.1318 0.137 Uiso 1 1 calc R U . . .
C51E C 0.4964(4) 0.3423(3) 0.0420(2) 0.106(2) Uani 1 1 d G U . . .
C52E C 0.5364(4) 0.3638(3) 0.0405(2) 0.107(2) Uani 1 1 d G U . . .
H52E H 0.5507 0.3614 0.0233 0.129 Uiso 1 1 calc R U . . .
C53E C 0.5549(3) 0.3890(3) 0.0646(3) 0.109(2) Uani 1 1 d G U . . .
H53E H 0.5816 0.4034 0.0636 0.131 Uiso 1 1 calc R U . . .
C54E C 0.5335(3) 0.3928(2) 0.0903(3) 0.110(2) Uani 1 1 d G U . . .
H54E H 0.5458 0.4096 0.1065 0.132 Uiso 1 1 calc R U . . .
C55E C 0.4935(3) 0.37126(19) 0.09184(18) 0.110(2) Uani 1 1 d G U . . .
C56E C 0.4750(3) 0.34606(18) 0.06770(18) 0.108(2) Uani 1 1 d G U . . .
C57E C 0.4350(3) 0.3246(2) 0.0692(2) 0.108(2) Uani 1 1 d G U . . .
H57E H 0.4226 0.3077 0.0531 0.129 Uiso 1 1 calc R U . . .
C58E C 0.4136(3) 0.3283(3) 0.0949(3) 0.109(2) Uani 1 1 d G U . . .
H58E H 0.3868 0.3139 0.0959 0.131 Uiso 1 1 calc R U . . .
C59E C 0.4321(4) 0.3535(3) 0.1191(2) 0.111(2) Uani 1 1 d G U . . .
H59E H 0.4178 0.3560 0.1362 0.133 Uiso 1 1 calc R U . . .
C60E C 0.4721(4) 0.3750(3) 0.1175(2) 0.111(2) Uani 1 1 d G U . . .
N11F N 0.3693(4) 0.2214(3) -0.1858(3) 0.113(2) Uani 1 1 d G U . . .
C12F C 0.4092(5) 0.2051(3) -0.1939(2) 0.115(2) Uani 1 1 d G U . . .
H12F H 0.4173 0.2116 -0.2128 0.138 Uiso 1 1 calc R U . . .
C13F C 0.4369(4) 0.1789(3) -0.1736(3) 0.117(2) Uani 1 1 d DG U . . .
H13F H 0.4635 0.1680 -0.1790 0.141 Uiso 1 1 calc R U . . .
C14F C 0.4248(4) 0.1692(3) -0.1452(2) 0.118(2) Uani 1 1 d DG U . . .
C15F C 0.3849(4) 0.1856(3) -0.1372(2) 0.115(2) Uani 1 1 d DG U . . .
H15F H 0.3768 0.1790 -0.1182 0.138 Uiso 1 1 calc R U . . .
C16F C 0.3572(4) 0.2117(3) -0.1574(3) 0.112(2) Uani 1 1 d G U . . .
C17F C 0.4543(6) 0.1393(4) -0.1232(4) 0.125(3) Uani 1 1 d D U . . .
H17K H 0.4689 0.1475 -0.1005 0.150 Uiso 1 1 calc R U . . .
H17L H 0.4301 0.1210 -0.1230 0.150 Uiso 1 1 calc R U . . .
O18F O 0.4922(5) 0.1264(3) -0.1337(3) 0.144(3) Uani 1 1 d D U . . .
H18F H 0.4799 0.1183 -0.1524 0.173 Uiso 1 1 calc R U . . .
N21F N 0.2428(4) 0.2594(3) -0.1680(3) 0.106(2) Uani 1 1 d G U . . .
N22F N 0.2876(5) 0.2506(3) -0.1766(2) 0.106(2) Uani 1 1 d G U . . .
C23F C 0.3171(4) 0.2271(3) -0.1523(3) 0.108(2) Uani 1 1 d G U . . .
C24F C 0.2905(5) 0.2215(3) -0.1287(3) 0.108(2) Uani 1 1 d G U . . .
H24F H 0.3013 0.2072 -0.1101 0.130 Uiso 1 1 calc R U . . .
C25F C 0.2446(4) 0.2415(3) -0.1384(3) 0.107(2) Uani 1 1 d G U . . .
H25F H 0.2201 0.2426 -0.1273 0.128 Uiso 1 1 calc R U . . .
C26F C 0.2108(7) 0.2880(4) -0.1812(4) 0.105(2) Uani 1 1 d . U . . .
H26K H 0.1775 0.2832 -0.1785 0.126 Uiso 1 1 calc R U . . .
H26L H 0.2057 0.2882 -0.2050 0.126 Uiso 1 1 calc R U . . .
C51F C 0.2252(4) 0.32345(19) -0.1689(2) 0.104(2) Uani 1 1 d G U . . .
C52F C 0.2733(4) 0.3266(3) -0.1450(2) 0.105(2) Uani 1 1 d G U . . .
H52F H 0.2934 0.3072 -0.1375 0.127 Uiso 1 1 calc R U . . .
C53F C 0.2914(3) 0.3589(3) -0.1325(2) 0.106(2) Uani 1 1 d G U . . .
H53F H 0.3236 0.3611 -0.1165 0.127 Uiso 1 1 calc R U . . .
C54F C 0.2613(3) 0.3880(3) -0.1438(2) 0.104(2) Uani 1 1 d G U . . .
H54F H 0.2734 0.4096 -0.1354 0.125 Uiso 1 1 calc R U . . .
C55F C 0.2132(3) 0.38482(18) -0.16763(16) 0.103(2) Uani 1 1 d G U . . .
C56F C 0.1952(3) 0.35254(18) -0.18019(16) 0.103(2) Uani 1 1 d G U . . .
C57F C 0.1470(3) 0.3493(3) -0.2040(2) 0.103(2) Uani 1 1 d G U . . .
H57F H 0.1349 0.3278 -0.2124 0.123 Uiso 1 1 calc R U . . .
C58F C 0.1170(3) 0.3784(3) -0.2153(2) 0.102(2) Uani 1 1 d G U . . .
H58F H 0.0848 0.3763 -0.2313 0.123 Uiso 1 1 calc R U . . .
C59F C 0.1350(4) 0.4107(3) -0.2028(2) 0.103(2) Uani 1 1 d G U . . .
H59F H 0.1149 0.4302 -0.2104 0.124 Uiso 1 1 calc R U . . .
C60F C 0.1832(4) 0.41390(19) -0.1789(2) 0.103(2) Uani 1 1 d G U . . .
N11G N 0.1570(5) 0.0390(4) -0.1718(3) 0.169(3) Uani 1 1 d G U . . .
C12G C 0.1995(6) 0.0199(4) -0.1729(3) 0.168(3) Uani 1 1 d G U . . .
H12G H 0.2126 0.0027 -0.1573 0.202 Uiso 1 1 calc R U . . .
C13G C 0.2225(5) 0.0265(4) -0.1974(3) 0.169(3) Uani 1 1 d DG U . . .
H13G H 0.2510 0.0136 -0.1982 0.202 Uiso 1 1 calc R U . . .
C14G C 0.2030(5) 0.0522(4) -0.2208(3) 0.169(3) Uani 1 1 d DG U . . .
C15G C 0.1605(5) 0.0713(4) -0.2197(3) 0.169(3) Uani 1 1 d DG U . . .
H15G H 0.1474 0.0886 -0.2354 0.203 Uiso 1 1 calc R U . . .
C16G C 0.1375(5) 0.0647(4) -0.1952(4) 0.170(3) Uani 1 1 d G U . . .
C17G C 0.2307(7) 0.0611(5) -0.2469(5) 0.170(3) Uani 1 1 d D U . . .
H17M H 0.2063 0.0588 -0.2691 0.205 Uiso 1 1 calc R U . . .
H17N H 0.2419 0.0849 -0.2440 0.205 Uiso 1 1 calc R U . . .
O18G O 0.2718(6) 0.0407(4) -0.2443(4) 0.177(4) Uani 1 1 d D U . . .
H18G H 0.2634 0.0204 -0.2439 0.266 Uiso 1 1 calc R U . . .
N21G N 0.0328(6) 0.0942(4) -0.1693(4) 0.172(3) Uani 1 1 d G U . . .
N22G N 0.0797(6) 0.0762(4) -0.1649(3) 0.172(3) Uani 1 1 d G U . . .
C23G C 0.0981(5) 0.0847(5) -0.1920(4) 0.171(3) Uani 1 1 d G U . . .
C24G C 0.0624(7) 0.1080(5) -0.2130(3) 0.173(3) Uani 1 1 d G U . . .
H24G H 0.0650 0.1177 -0.2326 0.207 Uiso 1 1 calc R U . . .
C25G C 0.0221(6) 0.1139(4) -0.1990(4) 0.173(3) Uani 1 1 d G U . . .
H25G H -0.0063 0.1281 -0.2078 0.208 Uiso 1 1 calc R U . . .
N11H N 0.4560(4) -0.0048(3) 0.1497(3) 0.122(2) Uani 1 1 d G U . . .
C12H C 0.4976(5) -0.0154(3) 0.1397(2) 0.122(3) Uani 1 1 d G U . . .
H12H H 0.5029 -0.0059 0.1208 0.147 Uiso 1 1 calc R U . . .
C13H C 0.5314(4) -0.0403(3) 0.1580(3) 0.124(3) Uani 1 1 d DG U . . .
H13H H 0.5592 -0.0474 0.1513 0.148 Uiso 1 1 calc R U . . .
C14H C 0.5235(4) -0.0545(3) 0.1862(3) 0.125(2) Uani 1 1 d DG U . . .
C15H C 0.4819(5) -0.0439(3) 0.1962(3) 0.124(2) Uani 1 1 d DG U . . .
H15H H 0.4767 -0.0535 0.2151 0.149 Uiso 1 1 calc R U . . .
C16H C 0.4482(4) -0.0191(3) 0.1779(3) 0.123(2) Uani 1 1 d G U . . .
C17H C 0.5618(7) -0.0819(4) 0.2068(4) 0.129(3) Uani 1 1 d D U . . .
H17O H 0.5530 -0.1042 0.1963 0.155 Uiso 1 1 calc R U . . .
H17P H 0.5964 -0.0761 0.2067 0.155 Uiso 1 1 calc R U . . .
O18H O 0.5617(6) -0.0841(3) 0.2385(3) 0.139(3) Uani 1 1 d D U . . .
H18H H 0.5336 -0.0913 0.2389 0.208 Uiso 1 1 calc R U . . .
N21H N 0.3337(7) 0.0237(4) 0.1763(4) 0.122(3) Uani 1 1 d . U . . .
N22H N 0.3759(7) 0.0186(4) 0.1644(4) 0.121(2) Uani 1 1 d . U . . .
C23H C 0.4040(9) -0.0034(5) 0.1823(5) 0.123(2) Uani 1 1 d . U . . .
C24H C 0.3831(8) -0.0160(5) 0.2089(5) 0.124(3) Uani 1 1 d . U . . .
H24H H 0.3958 -0.0338 0.2239 0.149 Uiso 1 1 calc R U . . .
C25H C 0.3411(8) 0.0046(5) 0.2062(5) 0.124(3) Uani 1 1 d . U . . .
H25H H 0.3217 0.0058 0.2208 0.148 Uiso 1 1 calc R U . . .
C26H C 0.2959(8) 0.0502(4) 0.1648(5) 0.121(3) Uani 1 1 d . U . . .
H26M H 0.2658 0.0448 0.1715 0.145 Uiso 1 1 calc R U . . .
H26N H 0.2852 0.0511 0.1407 0.145 Uiso 1 1 calc R U . . .
O1Z O 0.3461(6) 0.2218(4) -0.0001(4) 0.111(5) Uiso 0.5 1 d G U P . .
N1Z N 0.3761(6) 0.2505(6) 0.0156(4) 0.107(5) Uiso 0.5 1 d G U P . .
C1Z C 0.3019(6) 0.2344(3) -0.0207(3) 0.113(5) Uiso 0.5 1 d G U P . .
C2Z C 0.3490(7) 0.2778(4) 0.0039(4) 0.109(5) Uiso 0.5 1 d G U P . .
H2Z H 0.3600 0.3001 0.0102 0.131 Uiso 0.5 1 calc R U P . .
C3Z C 0.2581(7) 0.2879(4) -0.0391(5) 0.113(5) Uiso 0.5 1 d G U P . .
H3Z H 0.2571 0.3118 -0.0384 0.136 Uiso 0.5 1 calc R U P . .
C4Z C 0.2176(6) 0.2694(6) -0.0593(5) 0.114(5) Uiso 0.5 1 d G U P . .
H4Z H 0.1886 0.2809 -0.0726 0.137 Uiso 0.5 1 calc R U P . .
C5Z C 0.2612(7) 0.2156(4) -0.0410(5) 0.115(5) Uiso 0.5 1 d G U P . .
H5Z H 0.2623 0.1916 -0.0416 0.138 Uiso 0.5 1 calc R U P . .
C6Z C 0.2191(6) 0.2335(6) -0.0602(5) 0.115(5) Uiso 0.5 1 d G U P . .
H6Z H 0.1911 0.2216 -0.0741 0.138 Uiso 0.5 1 calc R U P . .
C7Z C 0.3005(6) 0.2696(3) -0.0197(4) 0.113(5) Uiso 0.5 1 d G U P . .
B1 B 0.3744(6) 0.1413(4) -0.0549(4) 0.170(4) Uiso 1 1 d D U . . .
F1 F 0.3739(5) 0.1758(3) -0.0614(3) 0.172(4) Uiso 1 1 d D U . . .
F2 F 0.4235(5) 0.1324(3) -0.0376(3) 0.175(4) Uiso 1 1 d D U . . .
F3 F 0.3420(4) 0.1358(3) -0.0363(3) 0.156(4) Uiso 1 1 d D U . . .
F4 F 0.3579(5) 0.1234(3) -0.0840(3) 0.176(4) Uiso 1 1 d D U . . .
B2 B 0.1378(7) 0.1232(4) 0.0395(4) 0.240(5) Uiso 1 1 d D U . . .
F5 F 0.1791(6) 0.1431(4) 0.0513(4) 0.229(5) Uiso 1 1 d D U . . .
F6 F 0.1044(6) 0.1299(4) 0.0566(4) 0.239(6) Uiso 1 1 d D U . . .
F7 F 0.1519(6) 0.0896(4) 0.0433(4) 0.241(6) Uiso 1 1 d D U . . .
F8 F 0.1146(6) 0.1296(4) 0.0071(4) 0.244(6) Uiso 1 1 d D U . . .
B3 B 0.6241(7) 0.0586(4) 0.0506(4) 0.263(5) Uiso 1 1 d D U . . .
F9 F 0.6216(6) 0.0742(4) 0.0770(4) 0.243(6) Uiso 1 1 d D U . . .
F10 F 0.5812(6) 0.0617(4) 0.0269(4) 0.252(6) Uiso 1 1 d D U . . .
F11 F 0.6625(6) 0.0725(4) 0.0427(4) 0.267(6) Uiso 1 1 d D U . . .
F12 F 0.6334(7) 0.0258(4) 0.0567(4) 0.279(6) Uiso 1 1 d D U . . .
B4 B -0.1136(7) 0.1279(4) -0.2036(4) 0.270(5) Uiso 1 1 d D U . . .
F13 F -0.1598(6) 0.1292(4) -0.2253(4) 0.275(6) Uiso 1 1 d D U . . .
F14 F -0.0894(6) 0.1003(4) -0.2097(4) 0.257(6) Uiso 1 1 d D U . . .
F15 F -0.1193(7) 0.1255(4) -0.1739(4) 0.269(6) Uiso 1 1 d D U . . .
F16 F -0.0864(7) 0.1551(4) -0.2049(4) 0.273(6) Uiso 1 1 d D U . . .
B5 B 0.0896(7) 0.2620(5) -0.1511(5) 0.313(6) Uiso 1 1 d D U . . .
F17 F 0.0633(8) 0.2796(5) -0.1357(5) 0.308(7) Uiso 1 1 d D U . . .
F18 F 0.1344(7) 0.2538(5) -0.1306(5) 0.318(7) Uiso 1 1 d D U . . .
F19 F 0.0950(8) 0.2810(5) -0.1752(5) 0.299(7) Uiso 1 1 d D U . . .
F20 F 0.0648(8) 0.2337(5) -0.1626(5) 0.316(7) Uiso 1 1 d D U . . .
B6 B 0.1976(7) -0.0379(5) -0.2741(4) 0.302(6) Uiso 1 1 d D U . . .
F21 F 0.1863(7) -0.0569(5) -0.3016(4) 0.294(7) Uiso 1 1 d D U . . .
F22 F 0.2476(7) -0.0294(5) -0.2650(5) 0.296(7) Uiso 1 1 d D U . . .
F23 F 0.1898(8) -0.0556(5) -0.2485(5) 0.326(7) Uiso 1 1 d D U . . .
F24 F 0.1678(7) -0.0099(4) -0.2797(5) 0.286(7) Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
N42A Co1 N22E 103.3(5) . .
N42A Co1 N11B 167.7(4) . .
N22E Co1 N11B 88.9(4) . .
N42A Co1 N31A 75.3(5) . .
N22E Co1 N31A 167.9(4) . .
N11B Co1 N31A 92.8(5) . .
N42A Co1 N11E 88.3(4) . .
N22E Co1 N11E 76.7(4) . .
N11B Co1 N11E 95.0(5) . .
N31A Co1 N11E 91.2(4) . .
N42A Co1 N22B 101.3(4) . .
N22E Co1 N22B 101.5(4) . .
N11B Co1 N22B 75.5(5) . .
N31A Co1 N22B 90.5(4) . .
N11E Co1 N22B 170.4(5) . .
N22H Co2 N11C 92.0(5) . .
N22H Co2 N31B 93.7(6) . .
N11C Co2 N31B 172.9(4) . .
N22H Co2 N42B 161.6(5) . .
N11C Co2 N42B 99.8(4) . .
N31B Co2 N42B 75.7(5) . .
N22H Co2 N11H 75.2(5) . .
N11C Co2 N11H 94.2(5) . .
N31B Co2 N11H 91.3(4) . .
N42B Co2 N11H 89.9(4) . .
N22H Co2 N22C 99.5(5) . .
N11C Co2 N22C 77.3(5) . .
N31B Co2 N22C 97.6(4) . .
N42B Co2 N22C 96.8(4) . .
N11H Co2 N22C 170.0(5) . .
N11F Co3 N22F 76.6(4) . .
N11F Co3 N22A 100.8(5) . .
N22F Co3 N22A 94.4(4) . .
N11F Co3 N11A 172.9(4) . .
N22F Co3 N11A 97.3(4) . .
N22A Co3 N11A 75.9(5) . .
N11F Co3 N31D 96.5(5) . .
N22F Co3 N31D 173.1(5) . .
N22A Co3 N31D 87.1(5) . .
N11A Co3 N31D 89.6(4) . .
N11F Co3 N42D 91.5(5) . .
N22F Co3 N42D 103.1(6) . .
N22A Co3 N42D 160.6(5) . .
N11A Co3 N42D 93.4(5) . .
N31D Co3 N42D 76.6(6) . .
N42C Co4 N11D 94.5(5) . .
N42C Co4 N22G 157.3(7) . .
N11D Co4 N22G 100.8(5) . .
N42C Co4 N22D 105.4(6) . .
N11D Co4 N22D 78.5(5) . .
N22G Co4 N22D 94.1(6) . .
N42C Co4 N11G 89.9(6) . .
N11D Co4 N11G 174.6(6) . .
N22G Co4 N11G 76.0(6) . .
N22D Co4 N11G 97.3(6) . .
N42C Co4 N31C 74.5(7) . .
N11D Co4 N31C 93.5(5) . .
N22G Co4 N31C 87.8(7) . .
N22D Co4 N31C 172.0(5) . .
N11G Co4 N31C 90.7(5) . .
C12A N11A C16A 120.0 . .
C12A N11A Co3 125.7(6) . .
C16A N11A Co3 114.3(6) . .
N11A C12A C13A 120.0 . .
N11A C12A H12A 120.0 . .
C13A C12A H12A 120.0 . .
C14A C13A C12A 120.0 . .
C14A C13A H13A 120.0 . .
C12A C13A H13A 120.0 . .
C13A C14A C15A 120.0 . .
C13A C14A C17A 120.1(4) . .
C15A C14A C17A 119.9(4) . .
C16A C15A C14A 120.0 . .
C16A C15A H15A 120.0 . .
C14A C15A H15A 120.0 . .
C23A C16A C15A 120.6(9) . .
C23A C16A N11A 119.3(9) . .
C15A C16A N11A 120.0 . .
O18A C17A C14A 111.9(9) . .
O18A C17A H17A 109.2 . .
C14A C17A H17A 109.2 . .
O18A C17A H17B 109.2 . .
C14A C17A H17B 109.2 . .
H17A C17A H17B 107.9 . .
C17A O18A H18A 109.5 . .
N22A N21A C25A 108.0 . .
N22A N21A C26A 127.5(12) . .
C25A N21A C26A 123.9(12) . .
C23A N22A N21A 108.0 . .
C23A N22A Co3 116.2(7) . .
N21A N22A Co3 135.5(7) . .
C16A C23A N22A 114.2(11) . .
C16A C23A C24A 137.6(11) . .
N22A C23A C24A 108.0 . .
C23A C24A C25A 108.0 . .
C23A C24A H24A 126.0 . .
C25A C24A H24A 126.0 . .
C24A C25A N21A 108.0 . .
C24A C25A H25A 126.0 . .
N21A C25A H25A 126.0 . .
N21A C26A C51A 115.8(12) . .
N21A C26A H26A 108.3 . .
C51A C26A H26A 108.3 . .
N21A C26A H26B 108.3 . .
C51A C26A H26B 108.3 . .
H26A C26A H26B 107.4 . .
C32A N31A C36A 120.0 . .
C32A N31A Co1 121.2(6) . .
C36A N31A Co1 118.8(6) . .
N31A C32A C33A 120.0 . .
N31A C32A H32A 120.0 . .
C33A C32A H32A 120.0 . .
C32A C33A C34A 120.0 . .
C32A C33A H33A 120.0 . .
C34A C33A H33A 120.0 . .
C35A C34A C33A 120.0 . .
C35A C34A C37A 120.6(4) . .
C33A C34A C37A 119.4(4) . .
C34A C35A C36A 120.0 . .
C34A C35A H35A 120.0 . .
C36A C35A H35A 120.0 . .
C43A C36A C35A 129.2(9) . .
C43A C36A N31A 110.7(9) . .
C35A C36A N31A 120.0 . .
O38A C37A C34A 107.3(9) . .
O38A C37A H37A 110.3 . .
C34A C37A H37A 110.3 . .
O38A C37A H37B 110.3 . .
C34A C37A H37B 110.3 . .
H37A C37A H37B 108.5 . .
C37A O38A H38A 109.5 . .
C45A N41A N42A 108.0 . .
C45A N41A C46A 128.6(11) . .
N42A N41A C46A 123.3(11) . .
C43A N42A N41A 108.0 . .
C43A N42A Co1 113.5(7) . .
N41A N42A Co1 138.0(7) . .
C36A C43A C44A 130.9(11) . .
C36A C43A N42A 121.0(11) . .
C44A C43A N42A 108.0 . .
C43A C44A C45A 108.0 . .
C43A C44A H44A 126.0 . .
C45A C44A H44A 126.0 . .
C44A C45A N41A 108.0 . .
C44A C45A H45A 126.0 . .
N41A C45A H45A 126.0 . .
N41A C46A C60A 114.6(11) . .
N41A C46A H46A 108.6 . .
C60A C46A H46A 108.6 . .
N41A C46A H46B 108.6 . .
C60A C46A H46B 108.6 . .
H46A C46A H46B 107.6 . .
C52A C51A C56A 120.0 . .
C52A C51A C26A 120.1(7) . .
C56A C51A C26A 119.9(7) . .
C53A C52A C51A 120.0 . .
C53A C52A H52A 120.0 . .
C51A C52A H52A 120.0 . .
C52A C53A C54A 120.0 . .
C52A C53A H53A 120.0 . .
C54A C53A H53A 120.0 . .
C53A C54A C55A 120.0 . .
C53A C54A H54A 120.0 . .
C55A C54A H54A 120.0 . .
C56A C55A C54A 120.0 . .
C56A C55A C60A 120.0 . .
C54A C55A C60A 120.0 . .
C57A C56A C55A 120.0 . .
C57A C56A C51A 120.0 . .
C55A C56A C51A 120.0 . .
C56A C57A C58A 120.0 . .
C56A C57A H57A 120.0 . .
C58A C57A H57A 120.0 . .
C57A C58A C59A 120.0 . .
C57A C58A H58A 120.0 . .
C59A C58A H58A 120.0 . .
C60A C59A C58A 120.0 . .
C60A C59A H59A 120.0 . .
C58A C59A H59A 120.0 . .
C59A C60A C55A 120.0 . .
C59A C60A C46A 121.4(7) . .
C55A C60A C46A 118.5(7) . .
C12B N11B C16B 120.0 . .
C12B N11B Co1 129.6(6) . .
C16B N11B Co1 109.6(6) . .
C13B C12B N11B 120.0 . .
C13B C12B H12B 120.0 . .
N11B C12B H12B 120.0 . .
C12B C13B C14B 120.0 . .
C12B C13B H13B 120.0 . .
C14B C13B H13B 120.0 . .
C13B C14B C15B 120.0 . .
C13B C14B C17B 120.7(4) . .
C15B C14B C17B 119.1(4) . .
C16B C15B C14B 120.0 . .
C16B C15B H15B 120.0 . .
C14B C15B H15B 120.0 . .
C23B C16B C15B 113.3(10) . .
C23B C16B N11B 126.7(10) . .
C15B C16B N11B 120.0 . .
O18B C17B C14B 110.5(11) . .
O18B C17B H17C 109.5 . .
C14B C17B H17C 109.5 . .
O18B C17B H17D 109.5 . .
C14B C17B H17D 109.5 . .
H17C C17B H17D 108.1 . .
C17B O18B H18B 109.5 . .
C26B N21B C25B 128.1(12) . .
C26B N21B N22B 123.5(12) . .
C25B N21B N22B 108.0 . .
C23B N22B N21B 108.0 . .
C23B N22B Co1 115.4(8) . .
N21B N22B Co1 136.0(8) . .
C16B C23B N22B 111.2(12) . .
C16B C23B C24B 140.7(12) . .
N22B C23B C24B 108.0 . .
C25B C24B C23B 108.0 . .
C25B C24B H24B 126.0 . .
C23B C24B H24B 126.0 . .
N21B C25B C24B 108.0 . .
N21B C25B H25B 126.0 . .
C24B C25B H25B 126.0 . .
N21B C26B C51B 117.5(12) . .
N21B C26B H26C 107.9 . .
C51B C26B H26C 107.9 . .
N21B C26B H26D 107.9 . .
C51B C26B H26D 107.9 . .
H26C C26B H26D 107.2 . .
C32B N31B C36B 120.0 . .
C32B N31B Co2 126.6(6) . .
C36B N31B Co2 113.4(6) . .
N31B C32B C33B 120.0 . .
N31B C32B H32B 120.0 . .
C33B C32B H32B 120.0 . .
C34B C33B C32B 120.0 . .
C34B C33B H33B 120.0 . .
C32B C33B H33B 120.0 . .
C33B C34B C35B 120.0 . .
C33B C34B C37B 120.1(4) . .
C35B C34B C37B 119.9(4) . .
C36B C35B C34B 120.0 . .
C36B C35B H35B 120.0 . .
C34B C35B H35B 120.0 . .
C43B C36B C35B 119.3(10) . .
C43B C36B N31B 120.6(10) . .
C35B C36B N31B 120.0 . .
O38B C37B C34B 113.4(10) . .
O38B C37B H37C 108.9 . .
C34B C37B H37C 108.9 . .
O38B C37B H37D 108.9 . .
C34B C37B H37D 108.9 . .
H37C C37B H37D 107.7 . .
C37B O38B H38B 109.5 . .
C46B N41B C45B 125.4(11) . .
C46B N41B N42B 126.3(11) . .
C45B N41B N42B 108.0 . .
C43B N42B N41B 108.0 . .
C43B N42B Co2 114.2(7) . .
N41B N42B Co2 136.9(7) . .
C36B C43B C44B 135.8(11) . .
C36B C43B N42B 116.0(11) . .
C44B C43B N42B 108.0 . .
C43B C44B C45B 108.0 . .
C43B C44B H44B 126.0 . .
C45B C44B H44B 126.0 . .
N41B C45B C44B 108.0 . .
N41B C45B H45B 126.0 . .
C44B C45B H45B 126.0 . .
N41B C46B C60B 110.8(12) . .
N41B C46B H46C 109.5 . .
C60B C46B H46C 109.5 . .
N41B C46B H46D 109.5 . .
C60B C46B H46D 109.5 . .
H46C C46B H46D 108.1 . .
C52B C51B C56B 120.0 . .
C52B C51B C26B 117.7(8) . .
C56B C51B C26B 122.0(8) . .
C53B C52B C51B 120.0 . .
C53B C52B H52B 120.0 . .
C51B C52B H52B 120.0 . .
C52B C53B C54B 120.0 . .
C52B C53B H53B 120.0 . .
C54B C53B H53B 120.0 . .
C53B C54B C55B 120.0 . .
C53B C54B H54B 120.0 . .
C55B C54B H54B 120.0 . .
C54B C55B C56B 120.0 . .
C54B C55B C60B 120.0 . .
C56B C55B C60B 120.0 . .
C57B C56B C55B 120.0 . .
C57B C56B C51B 120.0 . .
C55B C56B C51B 120.0 . .
C56B C57B C58B 120.0 . .
C56B C57B H57B 120.0 . .
C58B C57B H57B 120.0 . .
C59B C58B C57B 120.0 . .
C59B C58B H58B 120.0 . .
C57B C58B H58B 120.0 . .
C58B C59B C60B 120.0 . .
C58B C59B H59B 120.0 . .
C60B C59B H59B 120.0 . .
C59B C60B C55B 120.0 . .
C59B C60B C46B 119.0(8) . .
C55B C60B C46B 121.0(8) . .
C12C N11C C16C 120.0 . .
C12C N11C Co2 126.1(6) . .
C16C N11C Co2 113.9(6) . .
N11C C12C C13C 120.0 . .
N11C C12C H12C 120.0 . .
C13C C12C H12C 120.0 . .
C14C C13C C12C 120.0 . .
C14C C13C H13C 120.0 . .
C12C C13C H13C 120.0 . .
C13C C14C C15C 120.0 . .
C13C C14C C17C 120.3(4) . .
C15C C14C C17C 119.7(4) . .
C14C C15C C16C 120.0 . .
C14C C15C H15C 120.0 . .
C16C C15C H15C 120.0 . .
C23C C16C C15C 122.4(10) . .
C23C C16C N11C 117.6(10) . .
C15C C16C N11C 120.0 . .
O18C C17C C14C 114.6(11) . .
O18C C17C H17E 108.6 . .
C14C C17C H17E 108.6 . .
O18C C17C H17F 108.6 . .
C14C C17C H17F 108.6 . .
H17E C17C H17F 107.6 . .
C17C O18C H18C 109.5 . .
N22C N21C C25C 108.0 . .
N22C N21C C26C 124.1(12) . .
C25C N21C C26C 127.2(12) . .
N21C N22C C23C 108.0 . .
N21C N22C Co2 141.3(8) . .
C23C N22C Co2 110.7(8) . .
C16C C23C C24C 131.8(11) . .
C16C C23C N22C 119.8(11) . .
C24C C23C N22C 108.0 . .
C25C C24C C23C 108.0 . .
C25C C24C H24C 126.0 . .
C23C C24C H24C 126.0 . .
C24C C25C N21C 108.0 . .
C24C C25C H25C 126.0 . .
N21C C25C H25C 126.0 . .
C51C C26C N21C 114.5(13) . .
C51C C26C H26E 108.6 . .
N21C C26C H26E 108.6 . .
C51C C26C H26F 108.6 . .
N21C C26C H26F 108.6 . .
H26E C26C H26F 107.6 . .
C32C N31C C36C 120.0 . .
C32C N31C Co4 124.5(9) . .
C36C N31C Co4 115.5(9) . .
C33C C32C N31C 120.0 . .
C33C C32C H32C 120.0 . .
N31C C32C H32C 120.0 . .
C32C C33C C34C 120.0 . .
C32C C33C H33C 120.0 . .
C34C C33C H33C 120.0 . .
C33C C34C C35C 120.0 . .
C33C C34C C37C 120.0(4) . .
C35C C34C C37C 120.0(4) . .
C36C C35C C34C 120.0 . .
C36C C35C H35C 120.0 . .
C34C C35C H35C 120.0 . .
C43C C36C C35C 124.0(14) . .
C43C C36C N31C 115.8(14) . .
C35C C36C N31C 120.0 . .
O38C C37C C34C 106.9(12) . .
O38C C37C H37E 110.3 . .
C34C C37C H37E 110.3 . .
O38C C37C H37F 110.3 . .
C34C C37C H37F 110.3 . .
H37E C37C H37F 108.6 . .
C37C O38C H38C 109.5 . .
C46C N41C N42C 129.3(17) . .
C46C N41C C45C 122.6(17) . .
N42C N41C C45C 108.0 . .
N41C N42C C43C 108.0 . .
N41C N42C Co4 132.9(12) . .
C43C N42C Co4 119.1(12) . .
C36C C43C N42C 114.8(16) . .
C36C C43C C44C 136.8(16) . .
N42C C43C C44C 108.0 . .
C43C C44C C45C 108.0 . .
C43C C44C H44C 126.0 . .
C45C C44C H44C 126.0 . .
C44C C45C N41C 108.0 . .
C44C C45C H45C 126.0 . .
N41C C45C H45C 126.0 . .
N41C C46C C60C 113.1(15) . .
N41C C46C H46E 109.0 . .
C60C C46C H46E 109.0 . .
N41C C46C H46F 109.0 . .
C60C C46C H46F 109.0 . .
H46E C46C H46F 107.8 . .
C52C C51C C56C 120.0 . .
C52C C51C C26C 119.6(9) . .
C56C C51C C26C 120.3(9) . .
C53C C52C C51C 120.0 . .
C53C C52C H52C 120.0 . .
C51C C52C H52C 120.0 . .
C52C C53C C54C 120.0 . .
C52C C53C H53C 120.0 . .
C54C C53C H53C 120.0 . .
C55C C54C C53C 120.0 . .
C55C C54C H54C 120.0 . .
C53C C54C H54C 120.0 . .
C54C C55C C56C 120.0 . .
C54C C55C C60C 120.0 . .
C56C C55C C60C 120.0 . .
C57C C56C C55C 120.0 . .
C57C C56C C51C 120.0 . .
C55C C56C C51C 120.0 . .
C56C C57C C58C 120.0 . .
C56C C57C H57C 120.0 . .
C58C C57C H57C 120.0 . .
C59C C58C C57C 120.0 . .
C59C C58C H58C 120.0 . .
C57C C58C H58C 120.0 . .
C60C C59C C58C 120.0 . .
C60C C59C H59C 120.0 . .
C58C C59C H59C 120.0 . .
C59C C60C C55C 120.0 . .
C59C C60C C46C 119.5(10) . .
C55C C60C C46C 120.5(10) . .
C12D N11D C16D 120.0 . .
C12D N11D Co4 125.6(7) . .
C16D N11D Co4 114.4(7) . .
C13D C12D N11D 120.0 . .
C13D C12D H12D 120.0 . .
N11D C12D H12D 120.0 . .
C12D C13D C14D 120.0 . .
C12D C13D H13D 120.0 . .
C14D C13D H13D 120.0 . .
C15D C14D C13D 120.0 . .
C15D C14D C17D 120.0(4) . .
C13D C14D C17D 120.0(4) . .
C16D C15D C14D 120.0 . .
C16D C15D H15D 120.0 . .
C14D C15D H15D 120.0 . .
C23D C16D C15D 122.6(11) . .
C23D C16D N11D 116.8(11) . .
C15D C16D N11D 120.0 . .
O18D C17D C14D 119.6(10) . .
O18D C17D H17G 107.4 . .
C14D C17D H17G 107.4 . .
O18D C17D H17H 107.4 . .
C14D C17D H17H 107.4 . .
H17G C17D H17H 107.0 . .
C17D O18D H18D 109.5 . .
N22D N21D C25D 108.0 . .
N22D N21D C26D 125.9(14) . .
C25D N21D C26D 125.6(14) . .
C23D N22D N21D 108.0 . .
C23D N22D Co4 110.4(9) . .
N21D N22D Co4 141.6(9) . .
C16D C23D C24D 132.5(13) . .
C16D C23D N22D 119.5(13) . .
C24D C23D N22D 108.0 . .
C23D C24D C25D 108.0 . .
C23D C24D H24D 126.0 . .
C25D C24D H24D 126.0 . .
C24D C25D N21D 108.0 . .
C24D C25D H25D 126.0 . .
N21D C25D H25D 126.0 . .
N21D C26D C51D 110.4(12) . .
N21D C26D H26G 109.6 . .
C51D C26D H26G 109.6 . .
N21D C26D H26H 109.6 . .
C51D C26D H26H 109.6 . .
H26G C26D H26H 108.1 . .
C32D N31D C36D 120.0 . .
C32D N31D Co3 136.6(8) . .
C36D N31D Co3 102.9(8) . .
C33D C32D N31D 120.0 . .
C33D C32D H32D 120.0 . .
N31D C32D H32D 120.0 . .
C32D C33D C34D 120.0 . .
C32D C33D H33D 120.0 . .
C34D C33D H33D 120.0 . .
C35D C34D C33D 120.0 . .
C35D C34D C37D 119.2(4) . .
C33D C34D C37D 120.2(4) . .
C36D C35D C34D 120.0 . .
C36D C35D H35D 120.0 . .
C34D C35D H35D 120.0 . .
C43D C36D C35D 100.8(13) . .
C43D C36D N31D 139.1(13) . .
C35D C36D N31D 120.0 . .
O38D C37D C34D 101.0(11) . .
O38D C37D H37G 111.6 . .
C34D C37D H37G 111.6 . .
O38D C37D H37H 111.6 . .
C34D C37D H37H 111.6 . .
H37G C37D H37H 109.4 . .
C37D O38D H38D 109.5 . .
C46D N41D N42D 121.7(17) . .
C46D N41D C45D 129.5(17) . .
N42D N41D C45D 108.0 . .
C43D N42D N41D 108.0 . .
C43D N42D Co3 118.6(11) . .
N41D N42D Co3 133.3(11) . .
C36D C43D N42D 102.8(15) . .
C36D C43D C44D 149.2(15) . .
N42D C43D C44D 108.0 . .
C45D C44D C43D 108.0 . .
C45D C44D H44D 126.0 . .
C43D C44D H44D 126.0 . .
N41D C45D C44D 108.0 . .
N41D C45D H45D 126.0 . .
C44D C45D H45D 126.0 . .
N41D C46D C60D 115.6(14) . .
N41D C46D H46G 108.4 . .
C60D C46D H46G 108.4 . .
N41D C46D H46H 108.4 . .
C60D C46D H46H 108.4 . .
H46G C46D H46H 107.4 . .
C52D C51D C56D 120.0 . .
C52D C51D C26D 119.9(8) . .
C56D C51D C26D 119.9(8) . .
C51D C52D C53D 120.0 . .
C51D C52D H52D 120.0 . .
C53D C52D H52D 120.0 . .
C52D C53D C54D 120.0 . .
C52D C53D H53D 120.0 . .
C54D C53D H53D 120.0 . .
C55D C54D C53D 120.0 . .
C55D C54D H54D 120.0 . .
C53D C54D H54D 120.0 . .
C56D C55D C54D 120.0 . .
C56D C55D C60D 120.0 . .
C54D C55D C60D 120.0 . .
C55D C56D C57D 120.0 . .
C55D C56D C51D 120.0 . .
C57D C56D C51D 120.0 . .
C56D C57D C58D 120.0 . .
C56D C57D H57D 120.0 . .
C58D C57D H57D 120.0 . .
C59D C58D C57D 120.0 . .
C59D C58D H58D 120.0 . .
C57D C58D H58D 120.0 . .
C58D C59D C60D 120.0 . .
C58D C59D H59D 120.0 . .
C60D C59D H59D 120.0 . .
C59D C60D C55D 120.0 . .
C59D C60D C46D 120.6(9) . .
C55D C60D C46D 119.4(9) . .
C12E N11E C16E 120.0 . .
C12E N11E Co1 128.4(5) . .
C16E N11E Co1 111.6(5) . .
N11E C12E C13E 120.0 . .
N11E C12E H12E 120.0 . .
C13E C12E H12E 120.0 . .
C14E C13E C12E 120.0 . .
C14E C13E H13E 120.0 . .
C12E C13E H13E 120.0 . .
C13E C14E C15E 120.0 . .
C13E C14E C17E 121.2(4) . .
C15E C14E C17E 118.8(4) . .
C14E C15E C16E 120.0 . .
C14E C15E H15E 120.0 . .
C16E C15E H15E 120.0 . .
C23E C16E C15E 118.4(8) . .
C23E C16E N11E 121.2(8) . .
C15E C16E N11E 120.0 . .
O18E C17E C14E 109.6(9) . .
O18E C17E H17I 109.8 . .
C14E C17E H17I 109.8 . .
O18E C17E H17J 109.8 . .
C14E C17E H17J 109.8 . .
H17I C17E H17J 108.2 . .
C17E O18E H18E 109.5 . .
N22E N21E C25E 108.0 . .
N22E N21E C26E 121.3(10) . .
C25E N21E C26E 130.7(10) . .
N21E N22E C23E 108.0 . .
N21E N22E Co1 137.9(7) . .
C23E N22E Co1 113.4(6) . .
C16E C23E C24E 135.5(10) . .
C16E C23E N22E 116.4(10) . .
C24E C23E N22E 108.0 . .
C23E C24E C25E 108.0 . .
C23E C24E H24E 126.0 . .
C25E C24E H24E 126.0 . .
C24E C25E N21E 108.0 . .
C24E C25E H25E 126.0 . .
N21E C25E H25E 126.0 . .
N21E C26E C51E 111.8(13) . .
N21E C26E H26I 109.3 . .
C51E C26E H26I 109.3 . .
N21E C26E H26J 109.3 . .
C51E C26E H26J 109.3 . .
H26I C26E H26J 107.9 . .
N21G C46E C60E 118.1(15) 7 .
N21G C46E H46I 107.8 7 .
C60E C46E H46I 107.8 . .
N21G C46E H46J 107.8 7 .
C60E C46E H46J 107.8 . .
H46I C46E H46J 107.1 . .
C52E C51E C56E 120.0 . .
C52E C51E C26E 122.1(8) . .
C56E C51E C26E 117.9(8) . .
C51E C52E C53E 120.0 . .
C51E C52E H52E 120.0 . .
C53E C52E H52E 120.0 . .
C54E C53E C52E 120.0 . .
C54E C53E H53E 120.0 . .
C52E C53E H53E 120.0 . .
C53E C54E C55E 120.0 . .
C53E C54E H54E 120.0 . .
C55E C54E H54E 120.0 . .
C54E C55E C56E 120.0 . .
C54E C55E C60E 120.0 . .
C56E C55E C60E 120.0 . .
C57E C56E C55E 120.0 . .
C57E C56E C51E 120.0 . .
C55E C56E C51E 120.0 . .
C56E C57E C58E 120.0 . .
C56E C57E H57E 120.0 . .
C58E C57E H57E 120.0 . .
C57E C58E C59E 120.0 . .
C57E C58E H58E 120.0 . .
C59E C58E H58E 120.0 . .
C60E C59E C58E 120.0 . .
C60E C59E H59E 120.0 . .
C58E C59E H59E 120.0 . .
C59E C60E C55E 120.0 . .
C59E C60E C46E 118.2(9) . .
C55E C60E C46E 121.7(9) . .
C12F N11F C16F 120.0 . .
C12F N11F Co3 125.0(6) . .
C16F N11F Co3 115.0(6) . .
C13F C12F N11F 120.0 . .
C13F C12F H12F 120.0 . .
N11F C12F H12F 120.0 . .
C14F C13F C12F 120.0 . .
C14F C13F H13F 120.0 . .
C12F C13F H13F 120.0 . .
C13F C14F C15F 120.0 . .
C13F C14F C17F 120.3(4) . .
C15F C14F C17F 119.7(4) . .
C14F C15F C16F 120.0 . .
C14F C15F H15F 120.0 . .
C16F C15F H15F 120.0 . .
C23F C16F C15F 123.3(9) . .
C23F C16F N11F 116.6(9) . .
C15F C16F N11F 120.0 . .
O18F C17F C14F 112.9(10) . .
O18F C17F H17K 109.0 . .
C14F C17F H17K 109.0 . .
O18F C17F H17L 109.0 . .
C14F C17F H17L 109.0 . .
H17K C17F H17L 107.8 . .
C17F O18F H18F 109.5 . .
C26F N21F N22F 124.3(11) . .
C26F N21F C25F 125.6(11) . .
N22F N21F C25F 108.0 . .
N21F N22F C23F 108.0 . .
N21F N22F Co3 139.8(7) . .
C23F N22F Co3 112.2(7) . .
C16F C23F C24F 132.3(10) . .
C16F C23F N22F 118.9(10) . .
C24F C23F N22F 108.0 . .
C25F C24F C23F 108.0 . .
C25F C24F H24F 126.0 . .
C23F C24F H24F 126.0 . .
C24F C25F N21F 108.0 . .
C24F C25F H25F 126.0 . .
N21F C25F H25F 126.0 . .
N21F C26F C51F 121.7(15) . .
N21F C26F H26K 106.9 . .
C51F C26F H26K 106.9 . .
N21F C26F H26L 106.9 . .
C51F C26F H26L 106.9 . .
H26K C26F H26L 106.7 . .
C52F C51F C56F 120.0 . .
C52F C51F C26F 115.1(9) . .
C56F C51F C26F 124.8(9) . .
C51F C52F C53F 120.0 . .
C51F C52F H52F 120.0 . .
C53F C52F H52F 120.0 . .
C54F C53F C52F 120.0 . .
C54F C53F H53F 120.0 . .
C52F C53F H53F 120.0 . .
C55F C54F C53F 120.0 . .
C55F C54F H54F 120.0 . .
C53F C54F H54F 120.0 . .
C54F C55F C56F 120.0 . .
C54F C55F C60F 120.0 . .
C56F C55F C60F 120.0 . .
C55F C56F C57F 120.0 . .
C55F C56F C51F 120.0 . .
C57F C56F C51F 120.0 . .
C58F C57F C56F 120.0 . .
C58F C57F H57F 120.0 . .
C56F C57F H57F 120.0 . .
C57F C58F C59F 120.0 . .
C57F C58F H58F 120.0 . .
C59F C58F H58F 120.0 . .
C60F C59F C58F 120.0 . .
C60F C59F H59F 120.0 . .
C58F C59F H59F 120.0 . .
C59F C60F C55F 120.0 . .
C59F C60F C26H 120.7(9) . 7
C55F C60F C26H 119.3(9) . 7
C12G N11G C16G 120.0 . .
C12G N11G Co4 125.4(7) . .
C16G N11G Co4 114.3(7) . .
C13G C12G N11G 120.0 . .
C13G C12G H12G 120.0 . .
N11G C12G H12G 120.0 . .
C14G C13G C12G 120.0 . .
C14G C13G H13G 120.0 . .
C12G C13G H13G 120.0 . .
C13G C14G C15G 120.0 . .
C13G C14G C17G 120.0(4) . .
C15G C14G C17G 119.8(4) . .
C16G C15G C14G 120.0 . .
C16G C15G H15G 120.0 . .
C14G C15G H15G 120.0 . .
C23G C16G C15G 121.5(12) . .
C23G C16G N11G 118.4(12) . .
C15G C16G N11G 120.0 . .
O18G C17G C14G 112.7(11) . .
O18G C17G H17M 109.0 . .
C14G C17G H17M 109.0 . .
O18G C17G H17N 109.0 . .
C14G C17G H17N 109.0 . .
H17M C17G H17N 107.8 . .
C17G O18G H18G 109.5 . .
C46E N21G C25G 130.8(15) 7 .
C46E N21G N22G 120.0(15) 7 .
C25G N21G N22G 108.0 . .
N21G N22G C23G 108.0 . .
N21G N22G Co4 135.7(10) . .
C23G N22G Co4 115.5(10) . .
C16G C23G C24G 134.7(14) . .
C16G C23G N22G 115.7(15) . .
C24G C23G N22G 108.0 . .
C23G C24G C25G 108.0 . .
C23G C24G H24G 126.0 . .
C25G C24G H24G 126.0 . .
N21G C25G C24G 108.0 . .
N21G C25G H25G 126.0 . .
C24G C25G H25G 126.0 . .
C12H N11H C16H 120.0 . .
C12H N11H Co2 123.5(6) . .
C16H N11H Co2 116.5(6) . .
C13H C12H N11H 120.0 . .
C13H C12H H12H 120.0 . .
N11H C12H H12H 120.0 . .
C12H C13H C14H 120.0 . .
C12H C13H H13H 120.0 . .
C14H C13H H13H 120.0 . .
C15H C14H C13H 120.0 . .
C15H C14H C17H 120.1(4) . .
C13H C14H C17H 119.9(4) . .
C16H C15H C14H 120.0 . .
C16H C15H H15H 120.0 . .
C14H C15H H15H 120.0 . .
C15H C16H N11H 120.0 . .
C15H C16H C23H 132.2(12) . .
N11H C16H C23H 107.8(12) . .
O18H C17H C14H 113.2(10) . .
O18H C17H H17O 108.9 . .
C14H C17H H17O 108.9 . .
O18H C17H H17P 108.9 . .
C14H C17H H17P 108.9 . .
H17O C17H H17P 107.8 . .
C17H O18H H18H 109.5 . .
N22H N21H C25H 109.7(17) . .
N22H N21H C26H 124.3(16) . .
C25H N21H C26H 124.4(17) . .
C23H N22H N21H 107.3(18) . .
C23H N22H Co2 113.1(15) . .
N21H N22H Co2 139.4(13) . .
N22H C23H C16H 127(2) . .
N22H C23H C24H 112(2) . .
C16H C23H C24H 119.8(17) . .
C25H C24H C23H 104.6(18) . .
C25H C24H H24H 127.7 . .
C23H C24H H24H 127.7 . .
C24H C25H N21H 105.1(19) . .
C24H C25H H25H 127.4 . .
N21H C25H H25H 127.4 . .
N21H C26H C60F 112(2) . 7
N21H C26H H26M 109.2 . .
C60F C26H H26M 109.2 7 .
N21H C26H H26N 109.2 . .
C60F C26H H26N 109.2 7 .
H26M C26H H26N 107.9 . .
C1Z O1Z N1Z 106.7 . .
C2Z N1Z O1Z 106.7 . .
O1Z C1Z C7Z 111.8 . .
O1Z C1Z C5Z 126.7 . .
C7Z C1Z C5Z 121.5 . .
N1Z C2Z C7Z 112.4 . .
N1Z C2Z H2Z 123.8 . .
C7Z C2Z H2Z 123.8 . .
C4Z C3Z C7Z 117.5 . .
C4Z C3Z H3Z 121.3 . .
C7Z C3Z H3Z 121.3 . .
C3Z C4Z C6Z 121.1 . .
C3Z C4Z H4Z 119.4 . .
C6Z C4Z H4Z 119.4 . .
C6Z C5Z C1Z 117.5 . .
C6Z C5Z H5Z 121.2 . .
C1Z C5Z H5Z 121.2 . .
C5Z C6Z C4Z 121.1 . .
C5Z C6Z H6Z 119.4 . .
C4Z C6Z H6Z 119.4 . .
C1Z C7Z C3Z 121.3 . .
C1Z C7Z C2Z 102.5 . .
C3Z C7Z C2Z 136.3 . .
F2 B1 F4 110.4(12) . .
F2 B1 F1 107.7(11) . .
F4 B1 F1 109.8(12) . .
F2 B1 F3 110.9(12) . .
F4 B1 F3 110.3(12) . .
F1 B1 F3 107.6(11) . .
F5 B2 F8 110.6(13) . .
F5 B2 F6 108.8(12) . .
F8 B2 F6 108.9(12) . .
F5 B2 F7 109.8(12) . .
F8 B2 F7 109.1(12) . .
F6 B2 F7 109.6(12) . .
F10 B3 F9 110.2(13) . .
F10 B3 F11 111.7(13) . .
F9 B3 F11 106.7(13) . .
F10 B3 F12 108.6(13) . .
F9 B3 F12 110.2(13) . .
F11 B3 F12 109.3(13) . .
F16 B4 F13 112.1(13) . .
F16 B4 F15 109.6(13) . .
F13 B4 F15 107.1(13) . .
F16 B4 F14 109.0(13) . .
F13 B4 F14 109.0(13) . .
F15 B4 F14 110.0(13) . .
F18 B5 F19 110.4(13) . .
F18 B5 F17 110.4(13) . .
F19 B5 F17 108.0(13) . .
F18 B5 F20 108.1(13) . .
F19 B5 F20 110.8(13) . .
F17 B5 F20 109.1(13) . .
F21 B6 F24 109.6(13) . .
F21 B6 F22 109.2(13) . .
F24 B6 F22 111.2(13) . .
F21 B6 F23 111.4(13) . .
F24 B6 F23 108.4(13) . .
F22 B6 F23 107.0(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N42A 2.103(9) .
Co1 N22E 2.140(8) .
Co1 N11B 2.145(9) .
Co1 N31A 2.146(8) .
Co1 N11E 2.154(8) .
Co1 N22B 2.155(9) .
Co2 N22H 2.124(16) .
Co2 N11C 2.138(9) .
Co2 N31B 2.138(9) .
Co2 N42B 2.147(8) .
Co2 N11H 2.159(8) .
Co2 N22C 2.164(8) .
Co3 N11F 2.121(8) .
Co3 N22F 2.131(8) .
Co3 N22A 2.133(10) .
Co3 N11A 2.144(8) .
Co3 N31D 2.185(11) .
Co3 N42D 2.202(12) .
Co4 N42C 2.066(12) .
Co4 N11D 2.100(9) .
Co4 N22G 2.134(12) .
Co4 N22D 2.149(11) .
Co4 N11G 2.162(10) .
Co4 N31C 2.186(12) .
N11A C12A 1.3900 .
N11A C16A 1.3900 .
C12A C13A 1.3900 .
C12A H12A 0.9300 .
C13A C14A 1.3900 .
C13A H13A 0.9300 .
C14A C15A 1.3900 .
C14A C17A 1.512(11) .
C15A C16A 1.3900 .
C15A H15A 0.9300 .
C16A C23A 1.364(11) .
C17A O18A 1.333(10) .
C17A H17A 0.9700 .
C17A H17B 0.9700 .
O18A H18A 0.8200 .
N21A N22A 1.4200 .
N21A C25A 1.4200 .
N21A C26A 1.426(15) .
N22A C23A 1.4200 .
C23A C24A 1.4200 .
C24A C25A 1.4200 .
C24A H24A 0.9300 .
C25A H25A 0.9300 .
C26A C51A 1.484(15) .
C26A H26A 0.9700 .
C26A H26B 0.9700 .
N31A C32A 1.3900 .
N31A C36A 1.3900 .
C32A C33A 1.3900 .
C32A H32A 0.9300 .
C33A C34A 1.3900 .
C33A H33A 0.9300 .
C34A C35A 1.3900 .
C34A C37A 1.581(11) .
C35A C36A 1.3900 .
C35A H35A 0.9300 .
C36A C43A 1.368(12) .
C37A O38A 1.385(11) .
C37A H37A 0.9700 .
C37A H37B 0.9700 .
O38A H38A 0.8200 .
N41A C45A 1.4200 .
N41A N42A 1.4200 .
N41A C46A 1.436(15) .
N42A C43A 1.4200 .
C43A C44A 1.4200 .
C44A C45A 1.4200 .
C44A H44A 0.9300 .
C45A H45A 0.9300 .
C46A C60A 1.474(14) .
C46A H46A 0.9700 .
C46A H46B 0.9700 .
C51A C52A 1.3900 .
C51A C56A 1.3900 .
C52A C53A 1.3900 .
C52A H52A 0.9300 .
C53A C54A 1.3900 .
C53A H53A 0.9300 .
C54A C55A 1.3900 .
C54A H54A 0.9300 .
C55A C56A 1.3900 .
C55A C60A 1.3900 .
C56A C57A 1.3900 .
C57A C58A 1.3900 .
C57A H57A 0.9300 .
C58A C59A 1.3900 .
C58A H58A 0.9300 .
C59A C60A 1.3900 .
C59A H59A 0.9300 .
N11B C12B 1.3900 .
N11B C16B 1.3900 .
C12B C13B 1.3900 .
C12B H12B 0.9300 .
C13B C14B 1.3900 .
C13B H13B 0.9300 .
C14B C15B 1.3900 .
C14B C17B 1.518(11) .
C15B C16B 1.3900 .
C15B H15B 0.9300 .
C16B C23B 1.281(11) .
C17B O18B 1.322(10) .
C17B H17C 0.9700 .
C17B H17D 0.9700 .
O18B H18B 0.8200 .
N21B C26B 1.383(17) .
N21B C25B 1.4200 .
N21B N22B 1.4200 .
N22B C23B 1.4200 .
C23B C24B 1.4200 .
C24B C25B 1.4200 .
C24B H24B 0.9300 .
C25B H25B 0.9300 .
C26B C51B 1.532(15) .
C26B H26C 0.9700 .
C26B H26D 0.9700 .
N31B C32B 1.3900 .
N31B C36B 1.3900 .
C32B C33B 1.3900 .
C32B H32B 0.9300 .
C33B C34B 1.3900 .
C33B H33B 0.9300 .
C34B C35B 1.3900 .
C34B C37B 1.577(11) .
C35B C36B 1.3900 .
C35B H35B 0.9300 .
C36B C43B 1.294(11) .
C37B O38B 1.378(11) .
C37B H37C 0.9700 .
C37B H37D 0.9700 .
O38B H38B 0.8200 .
N41B C46B 1.418(17) .
N41B C45B 1.4200 .
N41B N42B 1.4200 .
N42B C43B 1.4200 .
C43B C44B 1.4200 .
C44B C45B 1.4200 .
C44B H44B 0.9300 .
C45B H45B 0.9300 .
C46B C60B 1.544(15) .
C46B H46C 0.9700 .
C46B H46D 0.9700 .
C51B C52B 1.3900 .
C51B C56B 1.3900 .
C52B C53B 1.3900 .
C52B H52B 0.9300 .
C53B C54B 1.3900 .
C53B H53B 0.9300 .
C54B C55B 1.3900 .
C54B H54B 0.9300 .
C55B C56B 1.3900 .
C55B C60B 1.3900 .
C56B C57B 1.3900 .
C57B C58B 1.3900 .
C57B H57B 0.9300 .
C58B C59B 1.3900 .
C58B H58B 0.9300 .
C59B C60B 1.3900 .
C59B H59B 0.9300 .
N11C C12C 1.3900 .
N11C C16C 1.3900 .
C12C C13C 1.3900 .
C12C H12C 0.9300 .
C13C C14C 1.3900 .
C13C H13C 0.9300 .
C14C C15C 1.3900 .
C14C C17C 1.510(11) .
C15C C16C 1.3900 .
C15C H15C 0.9300 .
C16C C23C 1.336(12) .
C17C O18C 1.328(10) .
C17C H17E 0.9700 .
C17C H17F 0.9700 .
O18C H18C 0.8200 .
N21C N22C 1.4200 .
N21C C25C 1.4200 .
N21C C26C 1.467(18) .
N22C C23C 1.4200 .
C23C C24C 1.4200 .
C24C C25C 1.4200 .
C24C H24C 0.9300 .
C25C H25C 0.9300 .
C26C C51C 1.465(17) .
C26C H26E 0.9700 .
C26C H26F 0.9700 .
N31C C32C 1.3900 .
N31C C36C 1.3900 .
C32C C33C 1.3900 .
C32C H32C 0.9300 .
C33C C34C 1.3900 .
C33C H33C 0.9300 .
C34C C35C 1.3900 .
C34C C37C 1.581(12) .
C35C C36C 1.3900 .
C35C H35C 0.9300 .
C36C C43C 1.371(16) .
C37C O38C 1.390(12) .
C37C H37E 0.9700 .
C37C H37F 0.9700 .
O38C H38C 0.8200 .
N41C C46C 1.40(2) .
N41C N42C 1.4200 .
N41C C45C 1.4200 .
N42C C43C 1.4200 .
C43C C44C 1.4200 .
C44C C45C 1.4200 .
C44C H44C 0.9300 .
C45C H45C 0.9300 .
C46C C60C 1.472(19) .
C46C H46E 0.9700 .
C46C H46F 0.9700 .
C51C C52C 1.3900 .
C51C C56C 1.3900 .
C52C C53C 1.3900 .
C52C H52C 0.9300 .
C53C C54C 1.3900 .
C53C H53C 0.9300 .
C54C C55C 1.3900 .
C54C H54C 0.9300 .
C55C C56C 1.3900 .
C55C C60C 1.3900 .
C56C C57C 1.3900 .
C57C C58C 1.3900 .
C57C H57C 0.9300 .
C58C C59C 1.3900 .
C58C H58C 0.9300 .
C59C C60C 1.3900 .
C59C H59C 0.9300 .
N11D C12D 1.3900 .
N11D C16D 1.3900 .
C12D C13D 1.3900 .
C12D H12D 0.9300 .
C13D C14D 1.3900 .
C13D H13D 0.9300 .
C14D C15D 1.3900 .
C14D C17D 1.512(11) .
C15D C16D 1.3900 .
C15D H15D 0.9300 .
C16D C23D 1.361(12) .
C17D O18D 1.333(10) .
C17D H17G 0.9700 .
C17D H17H 0.9700 .
O18D H18D 0.8200 .
N21D N22D 1.4200 .
N21D C25D 1.4200 .
N21D C26D 1.426(17) .
N22D C23D 1.4200 .
C23D C24D 1.4200 .
C24D C25D 1.4200 .
C24D H24D 0.9300 .
C25D H25D 0.9300 .
C26D C51D 1.524(17) .
C26D H26G 0.9700 .
C26D H26H 0.9700 .
N31D C32D 1.3900 .
N31D C36D 1.3900 .
C32D C33D 1.3900 .
C32D H32D 0.9300 .
C33D C34D 1.3900 .
C33D H33D 0.9300 .
C34D C35D 1.3900 .
C34D C37D 1.581(12) .
C35D C36D 1.3900 .
C35D H35D 0.9300 .
C36D C43D 1.312(18) .
C37D O38D 1.388(12) .
C37D H37G 0.9700 .
C37D H37H 0.9700 .
O38D H38D 0.8200 .
N41D C46D 1.376(19) .
N41D N42D 1.4200 .
N41D C45D 1.4200 .
N42D C43D 1.4200 .
C43D C44D 1.4200 .
C44D C45D 1.4200 .
C44D H44D 0.9300 .
C45D H45D 0.9300 .
C46D C60D 1.512(19) .
C46D H46G 0.9700 .
C46D H46H 0.9700 .
C51D C52D 1.3900 .
C51D C56D 1.3900 .
C52D C53D 1.3900 .
C52D H52D 0.9300 .
C53D C54D 1.3900 .
C53D H53D 0.9300 .
C54D C55D 1.3900 .
C54D H54D 0.9300 .
C55D C56D 1.3900 .
C55D C60D 1.3900 .
C56D C57D 1.3900 .
C57D C58D 1.3900 .
C57D H57D 0.9300 .
C58D C59D 1.3900 .
C58D H58D 0.9300 .
C59D C60D 1.3900 .
C59D H59D 0.9300 .
N11E C12E 1.3900 .
N11E C16E 1.3900 .
C12E C13E 1.3900 .
C12E H12E 0.9300 .
C13E C14E 1.3900 .
C13E H13E 0.9300 .
C14E C15E 1.3900 .
C14E C17E 1.548(10) .
C15E C16E 1.3900 .
C15E H15E 0.9300 .
C16E C23E 1.310(10) .
C17E O18E 1.341(10) .
C17E H17I 0.9700 .
C17E H17J 0.9700 .
O18E H18E 0.8200 .
N21E N22E 1.4200 .
N21E C25E 1.4200 .
N21E C26E 1.442(16) .
N22E C23E 1.4200 .
C23E C24E 1.4200 .
C24E C25E 1.4200 .
C24E H24E 0.9300 .
C25E H25E 0.9300 .
C26E C51E 1.469(19) .
C26E H26I 0.9700 .
C26E H26J 0.9700 .
C46E N21G 1.385(18) 7
C46E C60E 1.56(2) .
C46E H46I 0.9700 .
C46E H46J 0.9700 .
C51E C52E 1.3900 .
C51E C56E 1.3900 .
C52E C53E 1.3900 .
C52E H52E 0.9300 .
C53E C54E 1.3900 .
C53E H53E 0.9300 .
C54E C55E 1.3900 .
C54E H54E 0.9300 .
C55E C56E 1.3900 .
C55E C60E 1.3900 .
C56E C57E 1.3900 .
C57E C58E 1.3900 .
C57E H57E 0.9300 .
C58E C59E 1.3900 .
C58E H58E 0.9300 .
C59E C60E 1.3900 .
C59E H59E 0.9300 .
N11F C12F 1.3900 .
N11F C16F 1.3900 .
C12F C13F 1.3900 .
C12F H12F 0.9300 .
C13F C14F 1.3900 .
C13F H13F 0.9300 .
C14F C15F 1.3900 .
C14F C17F 1.548(10) .
C15F C16F 1.3900 .
C15F H15F 0.9300 .
C16F C23F 1.324(11) .
C17F O18F 1.344(10) .
C17F H17K 0.9700 .
C17F H17L 0.9700 .
O18F H18F 0.8200 .
N21F C26F 1.413(17) .
N21F N22F 1.4200 .
N21F C25F 1.4200 .
N22F C23F 1.4200 .
C23F C24F 1.4200 .
C24F C25F 1.4200 .
C24F H24F 0.9300 .
C25F H25F 0.9300 .
C26F C51F 1.482(19) .
C26F H26K 0.9700 .
C26F H26L 0.9700 .
C51F C52F 1.3900 .
C51F C56F 1.3900 .
C52F C53F 1.3900 .
C52F H52F 0.9300 .
C53F C54F 1.3900 .
C53F H53F 0.9300 .
C54F C55F 1.3900 .
C54F H54F 0.9300 .
C55F C56F 1.3900 .
C55F C60F 1.3900 .
C56F C57F 1.3900 .
C57F C58F 1.3900 .
C57F H57F 0.9300 .
C58F C59F 1.3900 .
C58F H58F 0.9300 .
C59F C60F 1.3900 .
C59F H59F 0.9300 .
C60F C26H 1.55(2) 7
N11G C12G 1.3900 .
N11G C16G 1.3900 .
C12G C13G 1.3900 .
C12G H12G 0.9300 .
C13G C14G 1.3900 .
C13G H13G 0.9300 .
C14G C15G 1.3900 .
C14G C17G 1.555(11) .
C15G C16G 1.3900 .
C15G H15G 0.9300 .
C16G C23G 1.368(15) .
C17G O18G 1.352(11) .
C17G H17M 0.9700 .
C17G H17N 0.9700 .
O18G H18G 0.8200 .
N21G C46E 1.385(18) 7
N21G C25G 1.4200 .
N21G N22G 1.4200 .
N22G C23G 1.4200 .
C23G C24G 1.4200 .
C24G C25G 1.4200 .
C24G H24G 0.9300 .
C25G H25G 0.9300 .
N11H C12H 1.3900 .
N11H C16H 1.3900 .
C12H C13H 1.3900 .
C12H H12H 0.9300 .
C13H C14H 1.3900 .
C13H H13H 0.9300 .
C14H C15H 1.3900 .
C14H C17H 1.553(11) .
C15H C16H 1.3900 .
C15H H15H 0.9300 .
C16H C23H 1.41(2) .
C17H O18H 1.343(10) .
C17H H17O 0.9700 .
C17H H17P 0.9700 .
O18H H18H 0.8200 .
N21H N22H 1.406(19) .
N21H C25H 1.43(2) .
N21H C26H 1.43(2) .
N22H C23H 1.24(2) .
C23H C24H 1.49(2) .
C24H C25H 1.37(2) .
C24H H24H 0.9300 .
C25H H25H 0.9300 .
C26H C60F 1.55(8) 7
C26H H26M 0.9700 .
C26H H26N 0.9700 .
O1Z C1Z 1.3420 .
O1Z N1Z 1.4191 .
N1Z C2Z 1.2962 .
C1Z C7Z 1.3692 .
C1Z C5Z 1.3819 .
C2Z C7Z 1.4230 .
C2Z H2Z 0.9300 .
C3Z C4Z 1.3717 .
C3Z C7Z 1.3878 .
C3Z H3Z 0.9300 .
C4Z C6Z 1.3923 .
C4Z H4Z 0.9300 .
C5Z C6Z 1.3735 .
C5Z H5Z 0.9300 .
C6Z H6Z 0.9300 .
B1 F2 1.358(14) .
B1 F4 1.360(14) .
B1 F1 1.365(14) .
B1 F3 1.369(14) .
B2 F5 1.328(15) .
B2 F8 1.341(15) .
B2 F6 1.350(15) .
B2 F7 1.358(15) .
B3 F10 1.287(15) .
B3 F9 1.292(15) .
B3 F11 1.308(15) .
B3 F12 1.309(15) .
B4 F16 1.303(15) .
B4 F13 1.309(15) .
B4 F15 1.314(15) .
B4 F14 1.325(15) .
B5 F18 1.298(16) .
B5 F19 1.300(16) .
B5 F17 1.301(16) .
B5 F20 1.306(16) .
B6 F21 1.329(16) .
B6 F24 1.334(16) .
B6 F22 1.337(16) .
B6 F23 1.356(16) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C16A N11A C12A C13A 0.0 . . . .
Co3 N11A C12A C13A -180.0(6) . . . .
N11A C12A C13A C14A 0.0 . . . .
C12A C13A C14A C15A 0.0 . . . .
C12A C13A C14A C17A -178.9(10) . . . .
C13A C14A C15A C16A 0.0 . . . .
C17A C14A C15A C16A 178.9(10) . . . .
C14A C15A C16A C23A 177.7(10) . . . .
C14A C15A C16A N11A 0.0 . . . .
C12A N11A C16A C23A -177.7(9) . . . .
Co3 N11A C16A C23A 2.3(9) . . . .
C12A N11A C16A C15A 0.0 . . . .
Co3 N11A C16A C15A 180.0(6) . . . .
C13A C14A C17A O18A -8.8(16) . . . .
C15A C14A C17A O18A 172.3(10) . . . .
C25A N21A N22A C23A 0.0 . . . .
C26A N21A N22A C23A 171.4(12) . . . .
C25A N21A N22A Co3 172.9(9) . . . .
C26A N21A N22A Co3 -15.7(15) . . . .
C15A C16A C23A N22A -180.0(6) . . . .
N11A C16A C23A N22A -2.3(11) . . . .
C15A C16A C23A C24A -6.2(15) . . . .
N11A C16A C23A C24A 171.5(9) . . . .
N21A N22A C23A C16A 175.6(10) . . . .
Co3 N22A C23A C16A 1.1(9) . . . .
N21A N22A C23A C24A 0.0 . . . .
Co3 N22A C23A C24A -174.4(7) . . . .
C16A C23A C24A C25A -174.0(14) . . . .
N22A C23A C24A C25A 0.0 . . . .
C23A C24A C25A N21A 0.0 . . . .
N22A N21A C25A C24A 0.0 . . . .
C26A N21A C25A C24A -171.8(12) . . . .
N22A N21A C26A C51A -82.5(17) . . . .
C25A N21A C26A C51A 87.6(15) . . . .
C36A N31A C32A C33A 0.0 . . . .
Co1 N31A C32A C33A 178.4(6) . . . .
N31A C32A C33A C34A 0.0 . . . .
C32A C33A C34A C35A 0.0 . . . .
C32A C33A C34A C37A -179.6(11) . . . .
C33A C34A C35A C36A 0.0 . . . .
C37A C34A C35A C36A 179.6(11) . . . .
C34A C35A C36A C43A -175.6(11) . . . .
C34A C35A C36A N31A 0.0 . . . .
C32A N31A C36A C43A 176.3(9) . . . .
Co1 N31A C36A C43A -2.1(8) . . . .
C32A N31A C36A C35A 0.0 . . . .
Co1 N31A C36A C35A -178.5(6) . . . .
C35A C34A C37A O38A 14.0(18) . . . .
C33A C34A C37A O38A -166.5(11) . . . .
C45A N41A N42A C43A 0.0 . . . .
C46A N41A N42A C43A -177.0(10) . . . .
C45A N41A N42A Co1 171.0(9) . . . .
C46A N41A N42A Co1 -6.1(13) . . . .
C35A C36A C43A C44A -5.7(14) . . . .
N31A C36A C43A C44A 178.4(7) . . . .
C35A C36A C43A N42A 171.4(6) . . . .
N31A C36A C43A N42A -4.5(10) . . . .
N41A N42A C43A C36A -177.7(10) . . . .
Co1 N42A C43A C36A 8.9(9) . . . .
N41A N42A C43A C44A 0.0 . . . .
Co1 N42A C43A C44A -173.4(6) . . . .
C36A C43A C44A C45A 177.4(12) . . . .
N42A C43A C44A C45A 0.0 . . . .
C43A C44A C45A N41A 0.0 . . . .
N42A N41A C45A C44A 0.0 . . . .
C46A N41A C45A C44A 176.8(11) . . . .
C45A N41A C46A C60A -89.7(14) . . . .
N42A N41A C46A C60A 86.7(14) . . . .
N21A C26A C51A C52A -3.1(18) . . . .
N21A C26A C51A C56A 178.5(10) . . . .
C56A C51A C52A C53A 0.0 . . . .
C26A C51A C52A C53A -178.4(11) . . . .
C51A C52A C53A C54A 0.0 . . . .
C52A C53A C54A C55A 0.0 . . . .
C53A C54A C55A C56A 0.0 . . . .
C53A C54A C55A C60A 180.0 . . . .
C54A C55A C56A C57A 180.0 . . . .
C60A C55A C56A C57A 0.0 . . . .
C54A C55A C56A C51A 0.0 . . . .
C60A C55A C56A C51A 180.0 . . . .
C52A C51A C56A C57A 180.0 . . . .
C26A C51A C56A C57A -1.6(11) . . . .
C52A C51A C56A C55A 0.0 . . . .
C26A C51A C56A C55A 178.4(11) . . . .
C55A C56A C57A C58A 0.0 . . . .
C51A C56A C57A C58A 180.0 . . . .
C56A C57A C58A C59A 0.0 . . . .
C57A C58A C59A C60A 0.0 . . . .
C58A C59A C60A C55A 0.0 . . . .
C58A C59A C60A C46A -177.0(11) . . . .
C56A C55A C60A C59A 0.0 . . . .
C54A C55A C60A C59A 180.0 . . . .
C56A C55A C60A C46A 177.1(10) . . . .
C54A C55A C60A C46A -2.9(10) . . . .
N41A C46A C60A C59A 12.8(17) . . . .
N41A C46A C60A C55A -164.3(10) . . . .
C16B N11B C12B C13B 0.0 . . . .
Co1 N11B C12B C13B -168.2(8) . . . .
N11B C12B C13B C14B 0.0 . . . .
C12B C13B C14B C15B 0.0 . . . .
C12B C13B C14B C17B 174.5(12) . . . .
C13B C14B C15B C16B 0.0 . . . .
C17B C14B C15B C16B -174.6(12) . . . .
C14B C15B C16B C23B 178.4(10) . . . .
C14B C15B C16B N11B 0.0 . . . .
C12B N11B C16B C23B -178.2(12) . . . .
Co1 N11B C16B C23B -7.9(10) . . . .
C12B N11B C16B C15B 0.0 . . . .
Co1 N11B C16B C15B 170.4(6) . . . .
C13B C14B C17B O18B 4.2(19) . . . .
C15B C14B C17B O18B 178.7(12) . . . .
C26B N21B N22B C23B -173.7(12) . . . .
C25B N21B N22B C23B 0.0 . . . .
C26B N21B N22B Co1 -3.6(14) . . . .
C25B N21B N22B Co1 170.1(9) . . . .
C15B C16B C23B N22B 179.7(6) . . . .
N11B C16B C23B N22B -2.0(12) . . . .
C15B C16B C23B C24B 5.0(16) . . . .
N11B C16B C23B C24B -176.7(9) . . . .
N21B N22B C23B C16B -176.5(10) . . . .
Co1 N22B C23B C16B 11.2(9) . . . .
N21B N22B C23B C24B 0.0 . . . .
Co1 N22B C23B C24B -172.4(7) . . . .
C16B C23B C24B C25B 174.8(15) . . . .
N22B C23B C24B C25B 0.0 . . . .
C26B N21B C25B C24B 173.3(13) . . . .
N22B N21B C25B C24B 0.0 . . . .
C23B C24B C25B N21B 0.0 . . . .
C25B N21B C26B C51B -83.7(15) . . . .
N22B N21B C26B C51B 88.6(14) . . . .
C36B N31B C32B C33B 0.0 . . . .
Co2 N31B C32B C33B 178.5(7) . . . .
N31B C32B C33B C34B 0.0 . . . .
C32B C33B C34B C35B 0.0 . . . .
C32B C33B C34B C37B -178.5(10) . . . .
C33B C34B C35B C36B 0.0 . . . .
C37B C34B C35B C36B 178.5(10) . . . .
C34B C35B C36B C43B 177.1(10) . . . .
C34B C35B C36B N31B 0.0 . . . .
C32B N31B C36B C43B -177.1(10) . . . .
Co2 N31B C36B C43B 4.2(9) . . . .
C32B N31B C36B C35B 0.0 . . . .
Co2 N31B C36B C35B -178.7(6) . . . .
C33B C34B C37B O38B -22.5(16) . . . .
C35B C34B C37B O38B 159.0(10) . . . .
C46B N41B N42B C43B 174.1(12) . . . .
C45B N41B N42B C43B 0.0 . . . .
C46B N41B N42B Co2 -17.6(14) . . . .
C45B N41B N42B Co2 168.3(9) . . . .
C35B C36B C43B C44B -9.1(14) . . . .
N31B C36B C43B C44B 168.0(8) . . . .
C35B C36B C43B N42B 177.4(6) . . . .
N31B C36B C43B N42B -5.5(11) . . . .
N41B N42B C43B C36B 175.2(10) . . . .
Co2 N42B C43B C36B 4.0(9) . . . .
N41B N42B C43B C44B 0.0 . . . .
Co2 N42B C43B C44B -171.2(7) . . . .
C36B C43B C44B C45B -173.9(13) . . . .
N42B C43B C44B C45B 0.0 . . . .
C46B N41B C45B C44B -174.2(12) . . . .
N42B N41B C45B C44B 0.0 . . . .
C43B C44B C45B N41B 0.0 . . . .
C45B N41B C46B C60B 92.3(12) . . . .
N42B N41B C46B C60B -80.8(13) . . . .
N21B C26B C51B C52B 3.3(16) . . . .
N21B C26B C51B C56B -171.2(10) . . . .
C56B C51B C52B C53B 0.0 . . . .
C26B C51B C52B C53B -174.6(9) . . . .
C51B C52B C53B C54B 0.0 . . . .
C52B C53B C54B C55B 0.0 . . . .
C53B C54B C55B C56B 0.0 . . . .
C53B C54B C55B C60B 180.0 . . . .
C54B C55B C56B C57B 180.0 . . . .
C60B C55B C56B C57B 0.0 . . . .
C54B C55B C56B C51B 0.0 . . . .
C60B C55B C56B C51B 180.0 . . . .
C52B C51B C56B C57B 180.0 . . . .
C26B C51B C56B C57B -5.6(9) . . . .
C52B C51B C56B C55B 0.0 . . . .
C26B C51B C56B C55B 174.4(9) . . . .
C55B C56B C57B C58B 0.0 . . . .
C51B C56B C57B C58B 180.0 . . . .
C56B C57B C58B C59B 0.0 . . . .
C57B C58B C59B C60B 0.0 . . . .
C58B C59B C60B C55B 0.0 . . . .
C58B C59B C60B C46B -179.2(8) . . . .
C54B C55B C60B C59B 180.0 . . . .
C56B C55B C60B C59B 0.0 . . . .
C54B C55B C60B C46B -0.8(9) . . . .
C56B C55B C60B C46B 179.2(9) . . . .
N41B C46B C60B C59B -1.9(14) . . . .
N41B C46B C60B C55B 178.9(8) . . . .
C16C N11C C12C C13C 0.0 . . . .
Co2 N11C C12C C13C 177.7(7) . . . .
N11C C12C C13C C14C 0.0 . . . .
C12C C13C C14C C15C 0.0 . . . .
C12C C13C C14C C17C 179.2(11) . . . .
C13C C14C C15C C16C 0.0 . . . .
C17C C14C C15C C16C -179.2(11) . . . .
C14C C15C C16C C23C 178.4(10) . . . .
C14C C15C C16C N11C 0.0 . . . .
C12C N11C C16C C23C -178.5(10) . . . .
Co2 N11C C16C C23C 3.5(9) . . . .
C12C N11C C16C C15C 0.0 . . . .
Co2 N11C C16C C15C -178.0(6) . . . .
C13C C14C C17C O18C 9.9(19) . . . .
C15C C14C C17C O18C -170.9(12) . . . .
C25C N21C N22C C23C 0.0 . . . .
C26C N21C N22C C23C 171.0(12) . . . .
C25C N21C N22C Co2 -176.4(10) . . . .
C26C N21C N22C Co2 -5.4(15) . . . .
C15C C16C C23C C24C -2.7(14) . . . .
N11C C16C C23C C24C 175.7(7) . . . .
C15C C16C C23C N22C -174.9(6) . . . .
N11C C16C C23C N22C 3.6(11) . . . .
N21C N22C C23C C16C 173.9(11) . . . .
Co2 N22C C23C C16C -8.5(10) . . . .
N21C N22C C23C C24C 0.0 . . . .
Co2 N22C C23C C24C 177.6(7) . . . .
C16C C23C C24C C25C -172.9(13) . . . .
N22C C23C C24C C25C 0.0 . . . .
C23C C24C C25C N21C 0.0 . . . .
N22C N21C C25C C24C 0.0 . . . .
C26C N21C C25C C24C -170.6(13) . . . .
N22C N21C C26C C51C -81.2(15) . . . .
C25C N21C C26C C51C 88.1(15) . . . .
C36C N31C C32C C33C 0.0 . . . .
Co4 N31C C32C C33C -179.5(9) . . . .
N31C C32C C33C C34C 0.0 . . . .
C32C C33C C34C C35C 0.0 . . . .
C32C C33C C34C C37C -179.0(14) . . . .
C33C C34C C35C C36C 0.0 . . . .
C37C C34C C35C C36C 179.0(14) . . . .
C34C C35C C36C C43C -174.2(15) . . . .
C34C C35C C36C N31C 0.0 . . . .
C32C N31C C36C C43C 174.7(13) . . . .
Co4 N31C C36C C43C -5.7(12) . . . .
C32C N31C C36C C35C 0.0 . . . .
Co4 N31C C36C C35C 179.6(8) . . . .
C33C C34C C37C O38C 163.8(14) . . . .
C35C C34C C37C O38C -15(2) . . . .
C46C N41C N42C C43C -176.8(17) . . . .
C45C N41C N42C C43C 0.0 . . . .
C46C N41C N42C Co4 1.7(19) . . . .
C45C N41C N42C Co4 178.6(12) . . . .
C35C C36C C43C N42C -179.1(8) . . . .
N31C C36C C43C N42C 6.4(14) . . . .
C35C C36C C43C C44C -7(2) . . . .
N31C C36C C43C C44C 178.8(11) . . . .
N41C N42C C43C C36C 174.5(14) . . . .
Co4 N42C C43C C36C -4.3(13) . . . .
N41C N42C C43C C44C 0.0 . . . .
Co4 N42C C43C C44C -178.8(10) . . . .
C36C C43C C44C C45C -172.7(19) . . . .
N42C C43C C44C C45C 0.0 . . . .
C43C C44C C45C N41C 0.0 . . . .
C46C N41C C45C C44C 177.1(15) . . . .
N42C N41C C45C C44C 0.0 . . . .
N42C N41C C46C C60C 80.9(19) . . . .
C45C N41C C46C C60C -95.5(16) . . . .
N21C C26C C51C C52C 4.0(17) . . . .
N21C C26C C51C C56C -177.8(9) . . . .
C56C C51C C52C C53C 0.0 . . . .
C26C C51C C52C C53C 178.2(10) . . . .
C51C C52C C53C C54C 0.0 . . . .
C52C C53C C54C C55C 0.0 . . . .
C53C C54C C55C C56C 0.0 . . . .
C53C C54C C55C C60C 180.0 . . . .
C54C C55C C56C C57C 180.0 . . . .
C60C C55C C56C C57C 0.0 . . . .
C54C C55C C56C C51C 0.0 . . . .
C60C C55C C56C C51C 180.0 . . . .
C52C C51C C56C C57C 180.0 . . . .
C26C C51C C56C C57C 1.8(10) . . . .
C52C C51C C56C C55C 0.0 . . . .
C26C C51C C56C C55C -178.2(10) . . . .
C55C C56C C57C C58C 0.0 . . . .
C51C C56C C57C C58C 180.0 . . . .
C56C C57C C58C C59C 0.0 . . . .
C57C C58C C59C C60C 0.0 . . . .
C58C C59C C60C C55C 0.0 . . . .
C58C C59C C60C C46C 177.9(12) . . . .
C54C C55C C60C C59C 180.0 . . . .
C56C C55C C60C C59C 0.0 . . . .
C54C C55C C60C C46C 2.1(12) . . . .
C56C C55C C60C C46C -177.9(12) . . . .
N41C C46C C60C C59C 10(2) . . . .
N41C C46C C60C C55C -171.8(12) . . . .
C16D N11D C12D C13D 0.0 . . . .
Co4 N11D C12D C13D 178.5(7) . . . .
N11D C12D C13D C14D 0.0 . . . .
C12D C13D C14D C15D 0.0 . . . .
C12D C13D C14D C17D 178.8(11) . . . .
C13D C14D C15D C16D 0.0 . . . .
C17D C14D C15D C16D -178.8(11) . . . .
C14D C15D C16D C23D -170.9(11) . . . .
C14D C15D C16D N11D 0.0 . . . .
C12D N11D C16D C23D 171.4(10) . . . .
Co4 N11D C16D C23D -7.3(9) . . . .
C12D N11D C16D C15D 0.0 . . . .
Co4 N11D C16D C15D -178.7(6) . . . .
C15D C14D C17D O18D 173.4(12) . . . .
C13D C14D C17D O18D -5.4(19) . . . .
C25D N21D N22D C23D 0.0 . . . .
C26D N21D N22D C23D -172.5(13) . . . .
C25D N21D N22D Co4 179.5(11) . . . .
C26D N21D N22D Co4 7.0(16) . . . .
C15D C16D C23D C24D -5.0(15) . . . .
N11D C16D C23D C24D -176.2(8) . . . .
C15D C16D C23D N22D 176.7(6) . . . .
N11D C16D C23D N22D 5.6(12) . . . .
N21D N22D C23D C16D 178.6(11) . . . .
Co4 N22D C23D C16D -1.0(10) . . . .
N21D N22D C23D C24D 0.0 . . . .
Co4 N22D C23D C24D -179.7(7) . . . .
C16D C23D C24D C25D -178.4(13) . . . .
N22D C23D C24D C25D 0.0 . . . .
C23D C24D C25D N21D 0.0 . . . .
N22D N21D C25D C24D 0.0 . . . .
C26D N21D C25D C24D 172.6(13) . . . .
N22D N21D C26D C51D 87.8(16) . . . .
C25D N21D C26D C51D -83.5(16) . . . .
C36D N31D C32D C33D 0.0 . . . .
Co3 N31D C32D C33D 170.5(10) . . . .
N31D C32D C33D C34D 0.0 . . . .
C32D C33D C34D C35D 0.0 . . . .
C32D C33D C34D C37D -171.4(13) . . . .
C33D C34D C35D C36D 0.0 . . . .
C37D C34D C35D C36D 171.5(13) . . . .
C34D C35D C36D C43D -177.9(12) . . . .
C34D C35D C36D N31D 0.0 . . . .
C32D N31D C36D C43D 176.9(18) . . . .
Co3 N31D C36D C43D 3.5(16) . . . .
C32D N31D C36D C35D 0.0 . . . .
Co3 N31D C36D C35D -173.3(7) . . . .
C35D C34D C37D O38D -170.7(12) . . . .
C33D C34D C37D O38D 0.8(19) . . . .
C46D N41D N42D C43D 170.6(14) . . . .
C45D N41D N42D C43D 0.0 . . . .
C46D N41D N42D Co3 -13.3(16) . . . .
C45D N41D N42D Co3 176.2(11) . . . .
C35D C36D C43D N42D 174.0(7) . . . .
N31D C36D C43D N42D -3.3(18) . . . .
C35D C36D C43D C44D -10(2) . . . .
N31D C36D C43D C44D 172.6(13) . . . .
N41D N42D C43D C36D 177.8(12) . . . .
Co3 N42D C43D C36D 1.0(11) . . . .
N41D N42D C43D C44D 0.0 . . . .
Co3 N42D C43D C44D -176.8(9) . . . .
C36D C43D C44D C45D -176(2) . . . .
N42D C43D C44D C45D 0.0 . . . .
C46D N41D C45D C44D -169.6(16) . . . .
N42D N41D C45D C44D 0.0 . . . .
C43D C44D C45D N41D 0.0 . . . .
N42D N41D C46D C60D -83.3(19) . . . .
C45D N41D C46D C60D 85(2) . . . .
N21D C26D C51D C52D -3.7(19) . . . .
N21D C26D C51D C56D -179.2(11) . . . .
C56D C51D C52D C53D 0.0 . . . .
C26D C51D C52D C53D -175.5(12) . . . .
C51D C52D C53D C54D 0.0 . . . .
C52D C53D C54D C55D 0.0 . . . .
C53D C54D C55D C56D 0.0 . . . .
C53D C54D C55D C60D 180.0 . . . .
C54D C55D C56D C57D 180.0 . . . .
C60D C55D C56D C57D 0.0 . . . .
C54D C55D C56D C51D 0.0 . . . .
C60D C55D C56D C51D 180.0 . . . .
C52D C51D C56D C55D 0.0 . . . .
C26D C51D C56D C55D 175.5(12) . . . .
C52D C51D C56D C57D 180.0 . . . .
C26D C51D C56D C57D -4.5(12) . . . .
C55D C56D C57D C58D 0.0 . . . .
C51D C56D C57D C58D 180.0 . . . .
C56D C57D C58D C59D 0.0 . . . .
C57D C58D C59D C60D 0.0 . . . .
C58D C59D C60D C55D 0.0 . . . .
C58D C59D C60D C46D -179.1(13) . . . .
C56D C55D C60D C59D 0.0 . . . .
C54D C55D C60D C59D 180.0 . . . .
C56D C55D C60D C46D 179.1(13) . . . .
C54D C55D C60D C46D -0.9(13) . . . .
N41D C46D C60D C59D 0(2) . . . .
N41D C46D C60D C55D -179.3(14) . . . .
C16E N11E C12E C13E 0.0 . . . .
Co1 N11E C12E C13E -179.7(8) . . . .
N11E C12E C13E C14E 0.0 . . . .
C12E C13E C14E C15E 0.0 . . . .
C12E C13E C14E C17E 178.9(12) . . . .
C13E C14E C15E C16E 0.0 . . . .
C17E C14E C15E C16E -178.9(12) . . . .
C14E C15E C16E C23E -173.0(12) . . . .
C14E C15E C16E N11E 0.0 . . . .
C12E N11E C16E C23E 172.8(12) . . . .
Co1 N11E C16E C23E -7.4(11) . . . .
C12E N11E C16E C15E 0.0 . . . .
Co1 N11E C16E C15E 179.8(7) . . . .
C13E C14E C17E O18E 9.4(18) . . . .
C15E C14E C17E O18E -171.6(11) . . . .
C25E N21E N22E C23E 0.0 . . . .
C26E N21E N22E C23E 179.4(13) . . . .
C25E N21E N22E Co1 168.9(11) . . . .
C26E N21E N22E Co1 -11.7(16) . . . .
C15E C16E C23E C24E -9.3(17) . . . .
N11E C16E C23E C24E 177.8(9) . . . .
C15E C16E C23E N22E 174.5(7) . . . .
N11E C16E C23E N22E 1.6(13) . . . .
N21E N22E C23E C16E 177.2(12) . . . .
Co1 N22E C23E C16E 5.2(11) . . . .
N21E N22E C23E C24E 0.0 . . . .
Co1 N22E C23E C24E -171.9(8) . . . .
C16E C23E C24E C25E -176.4(16) . . . .
N22E C23E C24E C25E 0.0 . . . .
C23E C24E C25E N21E 0.0 . . . .
N22E N21E C25E C24E 0.0 . . . .
C26E N21E C25E C24E -179.3(15) . . . .
N22E N21E C26E C51E 89.9(14) . . . .
C25E N21E C26E C51E -90.8(15) . . . .
N21E C26E C51E C52E 6.1(15) . . . .
N21E C26E C51E C56E -172.3(8) . . . .
C56E C51E C52E C53E 0.0 . . . .
C26E C51E C52E C53E -178.4(10) . . . .
C51E C52E C53E C54E 0.0 . . . .
C52E C53E C54E C55E 0.0 . . . .
C53E C54E C55E C56E 0.0 . . . .
C53E C54E C55E C60E 180.0 . . . .
C54E C55E C56E C57E 180.0 . . . .
C60E C55E C56E C57E 0.0 . . . .
C54E C55E C56E C51E 0.0 . . . .
C60E C55E C56E C51E 180.0 . . . .
C52E C51E C56E C57E 180.0 . . . .
C26E C51E C56E C57E -1.5(10) . . . .
C52E C51E C56E C55E 0.0 . . . .
C26E C51E C56E C55E 178.5(10) . . . .
C55E C56E C57E C58E 0.0 . . . .
C51E C56E C57E C58E 180.0 . . . .
C56E C57E C58E C59E 0.0 . . . .
C57E C58E C59E C60E 0.0 . . . .
C58E C59E C60E C55E 0.0 . . . .
C58E C59E C60E C46E 175.6(10) . . . .
C54E C55E C60E C59E 180.0 . . . .
C56E C55E C60E C59E 0.0 . . . .
C54E C55E C60E C46E 4.5(10) . . . .
C56E C55E C60E C46E -175.5(10) . . . .
N21G C46E C60E C59E 7.0(18) 7 . . .
N21G C46E C60E C55E -177.5(12) 7 . . .
C16F N11F C12F C13F 0.0 . . . .
Co3 N11F C12F C13F -179.7(8) . . . .
N11F C12F C13F C14F 0.0 . . . .
C12F C13F C14F C15F 0.0 . . . .
C12F C13F C14F C17F 177.9(12) . . . .
C13F C14F C15F C16F 0.0 . . . .
C17F C14F C15F C16F -178.0(12) . . . .
C14F C15F C16F C23F 176.2(13) . . . .
C14F C15F C16F N11F 0.0 . . . .
C12F N11F C16F C23F -176.5(12) . . . .
Co3 N11F C16F C23F 3.3(11) . . . .
C12F N11F C16F C15F 0.0 . . . .
Co3 N11F C16F C15F 179.8(8) . . . .
C13F C14F C17F O18F 3(2) . . . .
C15F C14F C17F O18F -178.8(12) . . . .
C26F N21F N22F C23F 164.0(15) . . . .
C25F N21F N22F C23F 0.0 . . . .
C26F N21F N22F Co3 -16.0(18) . . . .
C25F N21F N22F Co3 -180.0(12) . . . .
C15F C16F C23F C24F -3.9(17) . . . .
N11F C16F C23F C24F 172.4(9) . . . .
C15F C16F C23F N22F -172.5(8) . . . .
N11F C16F C23F N22F 3.9(14) . . . .
N21F N22F C23F C16F 171.1(13) . . . .
Co3 N22F C23F C16F -8.9(12) . . . .
N21F N22F C23F C24F 0.0 . . . .
Co3 N22F C23F C24F 180.0(8) . . . .
C16F C23F C24F C25F -169.5(16) . . . .
N22F C23F C24F C25F 0.0 . . . .
C23F C24F C25F N21F 0.0 . . . .
C26F N21F C25F C24F -163.7(15) . . . .
N22F N21F C25F C24F 0.0 . . . .
N22F N21F C26F C51F -78.9(17) . . . .
C25F N21F C26F C51F 82.3(17) . . . .
N21F C26F C51F C52F 3.6(17) . . . .
N21F C26F C51F C56F -178.5(10) . . . .
C56F C51F C52F C53F 0.0 . . . .
C26F C51F C52F C53F 178.0(9) . . . .
C51F C52F C53F C54F 0.0 . . . .
C52F C53F C54F C55F 0.0 . . . .
C53F C54F C55F C56F 0.0 . . . .
C53F C54F C55F C60F 180.0 . . . .
C54F C55F C56F C57F 180.0 . . . .
C60F C55F C56F C57F 0.0 . . . .
C54F C55F C56F C51F 0.0 . . . .
C60F C55F C56F C51F 180.0 . . . .
C52F C51F C56F C55F 0.0 . . . .
C26F C51F C56F C55F -177.8(10) . . . .
C52F C51F C56F C57F 180.0 . . . .
C26F C51F C56F C57F 2.2(10) . . . .
C55F C56F C57F C58F 0.0 . . . .
C51F C56F C57F C58F 180.0 . . . .
C56F C57F C58F C59F 0.0 . . . .
C57F C58F C59F C60F 0.0 . . . .
C58F C59F C60F C55F 0.0 . . . .
C58F C59F C60F C26H 179.6(10) . . . 7
C54F C55F C60F C59F 180.0 . . . .
C56F C55F C60F C59F 0.0 . . . .
C54F C55F C60F C26H 0.4(10) . . . 7
C56F C55F C60F C26H -179.6(10) . . . 7
C16G N11G C12G C13G 0.0 . . . .
Co4 N11G C12G C13G -174.3(10) . . . .
N11G C12G C13G C14G 0.0 . . . .
C12G C13G C14G C15G 0.0 . . . .
C12G C13G C14G C17G 176.3(14) . . . .
C13G C14G C15G C16G 0.0 . . . .
C17G C14G C15G C16G -176.3(14) . . . .
C14G C15G C16G C23G 175.1(16) . . . .
C14G C15G C16G N11G 0.0 . . . .
C12G N11G C16G C23G -175.3(16) . . . .
Co4 N11G C16G C23G -0.4(14) . . . .
C12G N11G C16G C15G 0.0 . . . .
Co4 N11G C16G C15G 174.9(9) . . . .
C13G C14G C17G O18G 2(2) . . . .
C15G C14G C17G O18G 178.7(14) . . . .
C46E N21G N22G C23G -169.0(18) 7 . . .
C25G N21G N22G C23G 0.0 . . . .
C46E N21G N22G Co4 23(2) 7 . . .
C25G N21G N22G Co4 -168.5(15) . . . .
C15G C16G C23G C24G 19(2) . . . .
N11G C16G C23G C24G -165.6(13) . . . .
C15G C16G C23G N22G -177.1(9) . . . .
N11G C16G C23G N22G -1.9(18) . . . .
N21G N22G C23G C16G -167.9(17) . . . .
Co4 N22G C23G C16G 3.2(15) . . . .
N21G N22G C23G C24G 0.0 . . . .
Co4 N22G C23G C24G 171.1(12) . . . .
C16G C23G C24G C25G 165(2) . . . .
N22G C23G C24G C25G 0.0 . . . .
C46E N21G C25G C24G 167(2) 7 . . .
N22G N21G C25G C24G 0.0 . . . .
C23G C24G C25G N21G 0.0 . . . .
C16H N11H C12H C13H 0.0 . . . .
Co2 N11H C12H C13H 178.9(8) . . . .
N11H C12H C13H C14H 0.0 . . . .
C12H C13H C14H C15H 0.0 . . . .
C12H C13H C14H C17H -179.1(12) . . . .
C13H C14H C15H C16H 0.0 . . . .
C17H C14H C15H C16H 179.1(12) . . . .
C14H C15H C16H N11H 0.0 . . . .
C14H C15H C16H C23H -179.1(17) . . . .
C12H N11H C16H C15H 0.0 . . . .
Co2 N11H C16H C15H -179.0(8) . . . .
C12H N11H C16H C23H 179.3(13) . . . .
Co2 N11H C16H C23H 0.3(12) . . . .
C15H C14H C17H O18H -22(2) . . . .
C13H C14H C17H O18H 157.0(13) . . . .
C25H N21H N22H C23H 6(2) . . . .
C26H N21H N22H C23H 171.8(19) . . . .
C25H N21H N22H Co2 179.6(15) . . . .
C26H N21H N22H Co2 -14(3) . . . .
N21H N22H C23H C16H 173.5(19) . . . .
Co2 N22H C23H C16H -2(3) . . . .
N21H N22H C23H C24H 0(2) . . . .
Co2 N22H C23H C24H -175.5(13) . . . .
C15H C16H C23H N22H -179.5(17) . . . .
N11H C16H C23H N22H 1(3) . . . .
C15H C16H C23H C24H -7(3) . . . .
N11H C16H C23H C24H 174.1(16) . . . .
N22H C23H C24H C25H -6(3) . . . .
C16H C23H C24H C25H 180.0(18) . . . .
C23H C24H C25H N21H 9(2) . . . .
N22H N21H C25H C24H -10(2) . . . .
C26H N21H C25H C24H -175.6(18) . . . .
N22H N21H C26H C60F -75(3) . . . 7
C25H N21H C26H C60F 89(3) . . . 7
C1Z O1Z N1Z C2Z 0.0 . . . .
N1Z O1Z C1Z C7Z 0.0 . . . .
N1Z O1Z C1Z C5Z 180.0 . . . .
O1Z N1Z C2Z C7Z 0.0 . . . .
C7Z C3Z C4Z C6Z 0.1 . . . .
O1Z C1Z C5Z C6Z 179.9 . . . .
C7Z C1Z C5Z C6Z -0.1 . . . .
C1Z C5Z C6Z C4Z 0.2 . . . .
C3Z C4Z C6Z C5Z -0.2 . . . .
O1Z C1Z C7Z C3Z -180.0 . . . .
C5Z C1Z C7Z C3Z 0.0 . . . .
O1Z C1Z C7Z C2Z 0.0 . . . .
C5Z C1Z C7Z C2Z -180.0 . . . .
C4Z C3Z C7Z C1Z -0.1 . . . .
C4Z C3Z C7Z C2Z 179.9 . . . .
N1Z C2Z C7Z C1Z 0.0 . . . .
N1Z C2Z C7Z C3Z 180.0 . . . .
