#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/18/4341835.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_4341835
loop_
_publ_author_name
'Schmidt, Anna-Corina'
'Heinemann, Frank W.'
'Maron, Laurent'
'Meyer, Karsten'
_publ_section_title
;
 A Series of Uranium (IV, V, VI) Tritylimido Complexes, Their Molecular
 and Electronic Structures and Reactivity with CO2.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141126065822007
_journal_paper_doi               10.1021/ic5023517
_journal_year                    2014
_chemical_formula_moiety         'C64 H81 N4 O3 U, C24 F20 B, 1.75(C6 H6)'
_chemical_formula_sum            'C98.5 H91.5 B F20 N4 O3 U'
_chemical_formula_weight         2008.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.044(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.088(3)
_cell_length_b                   18.621(3)
_cell_length_c                   26.465(4)
_cell_measurement_reflns_used    9553
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.70
_cell_measurement_theta_min      2.27
_cell_volume                     9336(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_radiation_source         'ImuS micro-focus tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_sigmaI/netI    0.1345
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            67981
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.830
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2009'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             4046
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.430
_refine_diff_density_min         -2.821
_refine_diff_density_rms         0.157
_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     1178
_refine_ls_number_reflns         19066
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0840P)²+3.3247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1890
_reflns_number_gt                10581
_reflns_number_total             19066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5023517_si_002.cif
_cod_data_source_block           acs1221
_cod_original_cell_volume        9336(2)
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/C
_cod_original_formula_sum        'C98.50 H91.50 B F20 N4 O3 U'
_cod_database_code               4341835
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
U1 U 0.266051(16) 0.663219(17) 0.284776(10) 0.02730(11) Uani 1 1 d .
O1 O 0.3171(3) 0.6278(3) 0.35721(18) 0.0330(13) Uani 1 1 d .
O2 O 0.2343(3) 0.5820(3) 0.23056(18) 0.0315(13) Uani 1 1 d .
O3 O 0.2692(3) 0.7716(3) 0.26073(18) 0.0305(13) Uani 1 1 d .
N1 N 0.1751(3) 0.5915(3) 0.3304(2) 0.0273(15) Uani 1 1 d .
N2 N 0.1345(3) 0.6881(3) 0.2494(2) 0.0270(15) Uani 1 1 d .
N3 N 0.1987(3) 0.7434(3) 0.3439(2) 0.0260(15) Uani 1 1 d .
N4 N 0.3604(4) 0.6592(4) 0.2642(2) 0.0368(17) Uani 1 1 d .
C1 C 0.1150(4) 0.5721(4) 0.2924(3) 0.0277(19) Uani 1 1 d .
H1A H 0.0794 0.5459 0.3095 0.033 Uiso 1 1 calc R
H1B H 0.1317 0.5394 0.2668 0.033 Uiso 1 1 calc R
C2 C 0.0808(4) 0.6371(4) 0.2655(3) 0.0276(19) Uani 1 1 d .
H2A H 0.0490 0.6213 0.2352 0.033 Uiso 1 1 calc R
H2B H 0.0519 0.6622 0.2886 0.033 Uiso 1 1 calc R
C3 C 0.1166(4) 0.7625(4) 0.2631(3) 0.0278(19) Uani 1 1 d .
H3A H 0.0665 0.7723 0.2506 0.033 Uiso 1 1 calc R
H3B H 0.1460 0.7967 0.2463 0.033 Uiso 1 1 calc R
C4 C 0.1289(4) 0.7741(4) 0.3206(3) 0.0297(19) Uani 1 1 d .
H4C H 0.1278 0.8262 0.3280 0.036 Uiso 1 1 calc R
H4D H 0.0903 0.7510 0.3365 0.036 Uiso 1 1 calc R
C5 C 0.1884(4) 0.6989(4) 0.3888(3) 0.032(2) Uani 1 1 d .
H5A H 0.1611 0.7267 0.4116 0.039 Uiso 1 1 calc R
H5B H 0.2350 0.6877 0.4079 0.039 Uiso 1 1 calc R
C6 C 0.1499(4) 0.6292(4) 0.3742(3) 0.034(2) Uani 1 1 d .
H6A H 0.1553 0.5967 0.4040 0.040 Uiso 1 1 calc R
H6B H 0.0990 0.6397 0.3658 0.040 Uiso 1 1 calc R
C7 C 0.2123(4) 0.5230(4) 0.3468(3) 0.0286(19) Uani 1 1 d .
H7A H 0.2357 0.5045 0.3180 0.034 Uiso 1 1 calc R
H7B H 0.1765 0.4871 0.3539 0.034 Uiso 1 1 calc R
C8 C 0.2663(4) 0.5290(4) 0.3927(3) 0.031(2) Uani 1 1 d .
C9 C 0.3197(4) 0.5779(4) 0.3952(3) 0.0283(19) Uani 1 1 d .
C10 C 0.3762(4) 0.5769(5) 0.4347(3) 0.035(2) Uani 1 1 d .
C11 C 0.3752(5) 0.5239(5) 0.4715(3) 0.040(2) Uani 1 1 d .
H11 H 0.4139 0.5212 0.4977 0.048 Uiso 1 1 calc R
C12 C 0.3207(5) 0.4747(5) 0.4720(3) 0.046(2) Uani 1 1 d .
C13 C 0.2644(4) 0.4784(5) 0.4319(3) 0.038(2) Uani 1 1 d .
H13 H 0.2253 0.4468 0.4315 0.046 Uiso 1 1 calc R
C14 C 0.4390(5) 0.6254(5) 0.4361(3) 0.049(3) Uani 1 1 d .
H14A H 0.4377 0.6485 0.4023 0.058 Uiso 1 1 calc R
H14B H 0.4820 0.5952 0.4411 0.058 Uiso 1 1 calc R
C15 C 0.4468(5) 0.6855(5) 0.4772(3) 0.044(2) Uani 1 1 d .
C16 C 0.4619(6) 0.6567(5) 0.5311(3) 0.055(3) Uani 1 1 d .
H16A H 0.4671 0.6968 0.5552 0.083 Uiso 1 1 calc R
H16B H 0.5056 0.6286 0.5343 0.083 Uiso 1 1 calc R
H16C H 0.4227 0.6260 0.5385 0.083 Uiso 1 1 calc R
C17 C 0.5093(6) 0.7333(6) 0.4670(4) 0.067(3) Uani 1 1 d .
H17A H 0.5161 0.7712 0.4928 0.101 Uiso 1 1 calc R
H17B H 0.4993 0.7551 0.4332 0.101 Uiso 1 1 calc R
H17C H 0.5521 0.7040 0.4685 0.101 Uiso 1 1 calc R
C18 C 0.3805(6) 0.7329(6) 0.4727(4) 0.071(3) Uani 1 1 d .
H18A H 0.3405 0.7048 0.4817 0.106 Uiso 1 1 calc R
H18B H 0.3701 0.7502 0.4376 0.106 Uiso 1 1 calc R
H18C H 0.3887 0.7740 0.4958 0.106 Uiso 1 1 calc R
C19 C 0.3165(6) 0.4210(6) 0.5144(3) 0.063(3) Uani 1 1 d .
H19A H 0.3643 0.4093 0.5303 0.095 Uiso 1 1 calc R
H19B H 0.2932 0.3772 0.5004 0.095 Uiso 1 1 calc R
H19C H 0.2894 0.4416 0.5400 0.095 Uiso 1 1 calc R
C20 C 0.1375(5) 0.6869(4) 0.1924(3) 0.034(2) Uani 1 1 d .
H20A H 0.0961 0.7133 0.1754 0.041 Uiso 1 1 calc R
H20B H 0.1804 0.7128 0.1851 0.041 Uiso 1 1 calc R
C21 C 0.1381(4) 0.6136(5) 0.1698(3) 0.0290(19) Uani 1 1 d .
C22 C 0.1893(4) 0.5635(5) 0.1885(3) 0.031(2) Uani 1 1 d .
C23 C 0.1898(5) 0.4946(5) 0.1672(3) 0.041(2) Uani 1 1 d .
C24 C 0.1399(5) 0.4801(5) 0.1251(3) 0.040(2) Uani 1 1 d .
H24 H 0.1388 0.4336 0.1104 0.048 Uiso 1 1 calc R
C25 C 0.0923(4) 0.5306(4) 0.1043(3) 0.0296(19) Uani 1 1 d .
C26 C 0.0913(4) 0.5970(5) 0.1273(3) 0.031(2) Uani 1 1 d .
H26 H 0.0580 0.6320 0.1137 0.037 Uiso 1 1 calc R
C27 C 0.2393(5) 0.4328(5) 0.1892(3) 0.050(3) Uani 1 1 d .
H27A H 0.2556 0.4439 0.2254 0.061 Uiso 1 1 calc R
H27B H 0.2111 0.3881 0.1886 0.061 Uiso 1 1 calc R
C28 C 0.3030(5) 0.4185(5) 0.1627(4) 0.048(2) Uani 1 1 d .
C29 C 0.2830(6) 0.4010(7) 0.1071(4) 0.080(4) Uani 1 1 d .
H29A H 0.2462 0.3640 0.1037 0.120 Uiso 1 1 calc R
H29B H 0.3246 0.3833 0.0926 0.120 Uiso 1 1 calc R
H29C H 0.2651 0.4444 0.0888 0.120 Uiso 1 1 calc R
C30 C 0.3406(6) 0.3542(6) 0.1892(5) 0.073(4) Uani 1 1 d .
H30A H 0.3584 0.3671 0.2244 0.110 Uiso 1 1 calc R
H30B H 0.3803 0.3402 0.1710 0.110 Uiso 1 1 calc R
H30C H 0.3076 0.3140 0.1892 0.110 Uiso 1 1 calc R
C31 C 0.3502(6) 0.4828(6) 0.1665(4) 0.077(3) Uani 1 1 d .
H31A H 0.3252 0.5236 0.1492 0.115 Uiso 1 1 calc R
H31B H 0.3926 0.4722 0.1504 0.115 Uiso 1 1 calc R
H31C H 0.3639 0.4948 0.2024 0.115 Uiso 1 1 calc R
C32 C 0.0411(4) 0.5138(5) 0.0576(3) 0.038(2) Uani 1 1 d .
H32A H 0.0616 0.4772 0.0372 0.057 Uiso 1 1 calc R
H32B H 0.0317 0.5575 0.0373 0.057 Uiso 1 1 calc R
H32C H -0.0032 0.4958 0.0680 0.057 Uiso 1 1 calc R
C33 C 0.2501(4) 0.8018(4) 0.3603(3) 0.033(2) Uani 1 1 d .
H33A H 0.2966 0.7792 0.3705 0.039 Uiso 1 1 calc R
H33B H 0.2352 0.8247 0.3910 0.039 Uiso 1 1 calc R
C34 C 0.2601(4) 0.8601(5) 0.3227(3) 0.031(2) Uani 1 1 d .
C35 C 0.2738(4) 0.8413(4) 0.2729(3) 0.0263(18) Uani 1 1 d .
C36 C 0.2915(4) 0.8949(5) 0.2392(3) 0.0294(19) Uani 1 1 d .
C37 C 0.2987(4) 0.9660(5) 0.2576(3) 0.039(2) Uani 1 1 d .
H37 H 0.3160 1.0010 0.2362 0.047 Uiso 1 1 calc R
C38 C 0.2820(4) 0.9885(5) 0.3050(3) 0.040(2) Uani 1 1 d U
C39 C 0.2642(4) 0.9318(5) 0.3374(3) 0.038(2) Uani 1 1 d .
H39 H 0.2545 0.9438 0.3707 0.046 Uiso 1 1 calc R
C40 C 0.3071(4) 0.8776(5) 0.1858(3) 0.037(2) Uani 1 1 d .
H40A H 0.3141 0.8250 0.1837 0.044 Uiso 1 1 calc R
H40B H 0.3525 0.9007 0.1808 0.044 Uiso 1 1 calc R
C41 C 0.2517(4) 0.9001(5) 0.1413(3) 0.036(2) Uani 1 1 d .
C42 C 0.2375(5) 0.9800(5) 0.1400(3) 0.044(2) Uani 1 1 d .
H42A H 0.2055 0.9920 0.1093 0.067 Uiso 1 1 calc R
H42B H 0.2821 1.0060 0.1396 0.067 Uiso 1 1 calc R
H42C H 0.2158 0.9939 0.1702 0.067 Uiso 1 1 calc R
C43 C 0.2809(6) 0.8770(6) 0.0917(3) 0.059(3) Uani 1 1 d .
H43A H 0.2967 0.8270 0.0947 0.088 Uiso 1 1 calc R
H43B H 0.3209 0.9079 0.0861 0.088 Uiso 1 1 calc R
H43C H 0.2438 0.8817 0.0629 0.088 Uiso 1 1 calc R
C44 C 0.1836(5) 0.8595(5) 0.1447(3) 0.046(3) Uani 1 1 d .
H44A H 0.1667 0.8697 0.1774 0.070 Uiso 1 1 calc R
H44B H 0.1921 0.8078 0.1418 0.070 Uiso 1 1 calc R
H44C H 0.1479 0.8747 0.1169 0.070 Uiso 1 1 calc R
C45 C 0.2925(5) 1.0623(5) 0.3225(3) 0.055(3) Uani 1 1 d .
H45A H 0.3377 1.0801 0.3134 0.082 Uiso 1 1 calc R
H45B H 0.2929 1.0641 0.3595 0.082 Uiso 1 1 calc R
H45C H 0.2541 1.0924 0.3062 0.082 Uiso 1 1 calc R
C46 C 0.4332(4) 0.6710(5) 0.2574(3) 0.038(2) Uani 1 1 d .
C47 C 0.4791(5) 0.6209(5) 0.2943(3) 0.035(2) Uani 1 1 d .
C48 C 0.4538(5) 0.5549(5) 0.3081(3) 0.039(2) Uani 1 1 d .
H48 H 0.4081 0.5394 0.2941 0.046 Uiso 1 1 calc R
C49 C 0.4947(6) 0.5120(5) 0.3420(3) 0.051(3) Uani 1 1 d .
H49 H 0.4762 0.4675 0.3518 0.061 Uiso 1 1 calc R
C50 C 0.5621(6) 0.5317(6) 0.3622(4) 0.054(3) Uani 1 1 d .
H50 H 0.5898 0.5014 0.3857 0.065 Uiso 1 1 calc R
C51 C 0.5884(5) 0.5968(6) 0.3472(4) 0.055(3) Uani 1 1 d .
H51 H 0.6350 0.6110 0.3602 0.067 Uiso 1 1 calc R
C52 C 0.5469(5) 0.6416(5) 0.3132(3) 0.048(3) Uani 1 1 d .
H52 H 0.5652 0.6861 0.3031 0.057 Uiso 1 1 calc R
C53 C 0.4483(4) 0.7509(5) 0.2708(3) 0.038(2) Uani 1 1 d .
C54 C 0.4346(5) 0.7747(5) 0.3190(3) 0.043(2) Uani 1 1 d .
H54 H 0.4189 0.7412 0.3422 0.051 Uiso 1 1 calc R
C55 C 0.4433(5) 0.8449(5) 0.3331(4) 0.052(3) Uani 1 1 d .
H55 H 0.4331 0.8596 0.3658 0.062 Uiso 1 1 calc R
C56 C 0.4669(5) 0.8948(6) 0.3002(4) 0.063(3) Uani 1 1 d .
H56 H 0.4733 0.9437 0.3098 0.076 Uiso 1 1 calc R
C57 C 0.4807(5) 0.8714(6) 0.2537(4) 0.060(3) Uani 1 1 d .
H57 H 0.4968 0.9050 0.2307 0.072 Uiso 1 1 calc R
C58 C 0.4718(5) 0.7987(5) 0.2383(4) 0.047(2) Uani 1 1 d .
H58 H 0.4821 0.7839 0.2056 0.056 Uiso 1 1 calc R
C59 C 0.4420(5) 0.6548(5) 0.2012(3) 0.041(2) Uani 1 1 d .
C60 C 0.5014(6) 0.6204(7) 0.1873(4) 0.068(3) Uani 1 1 d .
H60 H 0.5373 0.6045 0.2129 0.082 Uiso 1 1 calc R
C61 C 0.5085(6) 0.6093(8) 0.1367(4) 0.090(5) Uani 1 1 d .
H61 H 0.5496 0.5866 0.1274 0.107 Uiso 1 1 calc R
C62 C 0.4553(6) 0.6312(7) 0.0993(4) 0.072(3) Uani 1 1 d .
H62 H 0.4603 0.6241 0.0644 0.086 Uiso 1 1 calc R
C63 C 0.3966(6) 0.6625(6) 0.1127(3) 0.055(3) Uani 1 1 d .
H63 H 0.3600 0.6768 0.0871 0.066 Uiso 1 1 calc R
C64 C 0.3895(5) 0.6740(5) 0.1631(3) 0.045(2) Uani 1 1 d .
H64 H 0.3476 0.6957 0.1719 0.054 Uiso 1 1 calc R
B1 B 0.0289(5) 0.2377(5) 1.0010(3) 0.031(2) Uani 1 1 d .
F1 F -0.0989(2) 0.2523(2) 0.93269(15) 0.0381(12) Uani 1 1 d .
F2 F -0.2129(3) 0.3289(3) 0.94298(18) 0.0453(13) Uani 1 1 d .
F3 F -0.2190(3) 0.4106(3) 1.02782(18) 0.0435(12) Uani 1 1 d .
F4 F -0.1050(2) 0.4160(2) 1.09999(16) 0.0401(12) Uani 1 1 d .
F5 F 0.0088(2) 0.3386(2) 1.09172(16) 0.0345(11) Uani 1 1 d .
F6 F -0.0076(2) 0.1942(3) 1.10032(16) 0.0391(12) Uani 1 1 d .
F7 F 0.0777(3) 0.1594(3) 1.18292(17) 0.0546(15) Uani 1 1 d .
F8 F 0.2213(3) 0.1609(3) 1.1825(2) 0.0620(16) Uani 1 1 d .
F9 F 0.2748(3) 0.1999(3) 1.09592(19) 0.0524(14) Uani 1 1 d .
F10 F 0.1910(2) 0.2353(3) 1.01317(17) 0.0432(12) Uani 1 1 d .
F11 F 0.1153(3) 0.3631(3) 1.0241(2) 0.0495(14) Uani 1 1 d .
F12 F 0.1672(3) 0.4520(3) 0.9597(2) 0.0707(18) Uani 1 1 d .
F13 F 0.1436(3) 0.4293(3) 0.8579(2) 0.085(2) Uani 1 1 d .
F14 F 0.0672(3) 0.3120(3) 0.82154(19) 0.0699(18) Uani 1 1 d .
F15 F 0.0160(3) 0.2217(3) 0.88405(16) 0.0467(13) Uani 1 1 d .
F16 F 0.1105(3) 0.1378(3) 0.94693(17) 0.0423(12) Uani 1 1 d .
F17 F 0.0715(3) 0.0106(3) 0.90853(17) 0.0465(13) Uani 1 1 d .
F18 F -0.0564(3) -0.0459(2) 0.92266(18) 0.0506(14) Uani 1 1 d .
F19 F -0.1401(3) 0.0276(2) 0.98091(17) 0.0419(12) Uani 1 1 d .
F20 F -0.1061(2) 0.1560(2) 1.01591(16) 0.0341(11) Uani 1 1 d .
C65 C -0.0381(4) 0.2877(4) 1.0120(3) 0.0298(19) Uani 1 1 d .
C66 C -0.0970(5) 0.2917(4) 0.9750(3) 0.033(2) Uani 1 1 d .
C67 C -0.1564(4) 0.3305(5) 0.9797(3) 0.036(2) Uani 1 1 d .
C68 C -0.1606(4) 0.3735(5) 1.0219(3) 0.034(2) Uani 1 1 d .
C69 C -0.1026(5) 0.3750(4) 1.0588(3) 0.031(2) Uani 1 1 d .
C70 C -0.0449(4) 0.3335(4) 1.0533(3) 0.0303(19) Uani 1 1 d .
C71 C 0.0856(4) 0.2202(4) 1.0526(3) 0.0273(18) Uani 1 1 d .
C72 C 0.0624(5) 0.1987(4) 1.0976(3) 0.033(2) Uani 1 1 d .
C73 C 0.1062(5) 0.1791(5) 1.1413(3) 0.037(2) Uani 1 1 d .
C74 C 0.1767(5) 0.1789(5) 1.1412(3) 0.044(2) Uani 1 1 d .
C75 C 0.2049(5) 0.1996(5) 1.0969(4) 0.043(2) Uani 1 1 d .
C76 C 0.1584(5) 0.2174(4) 1.0541(3) 0.034(2) Uani 1 1 d .
C77 C 0.0640(4) 0.2855(5) 0.9590(3) 0.034(2) Uani 1 1 d .
C78 C 0.1034(5) 0.3469(4) 0.9743(4) 0.039(2) Uani 1 1 d .
C79 C 0.1302(5) 0.3947(5) 0.9418(4) 0.049(3) Uani 1 1 d .
C80 C 0.1180(5) 0.3827(6) 0.8902(4) 0.056(3) Uani 1 1 d .
C81 C 0.0810(5) 0.3243(5) 0.8721(4) 0.047(3) Uani 1 1 d .
C82 C 0.0540(5) 0.2770(5) 0.9057(3) 0.038(2) Uani 1 1 d .
C83 C 0.0034(4) 0.1565(4) 0.9812(3) 0.0276(18) Uani 1 1 d .
C84 C 0.0466(5) 0.1138(4) 0.9549(3) 0.031(2) Uani 1 1 d .
C85 C 0.0278(5) 0.0481(5) 0.9350(3) 0.037(2) Uani 1 1 d .
C86 C -0.0368(5) 0.0186(5) 0.9423(3) 0.036(2) Uani 1 1 d .
C87 C -0.0808(5) 0.0566(5) 0.9705(3) 0.031(2) Uani 1 1 d .
C88 C -0.0593(5) 0.1235(4) 0.9890(3) 0.030(2) Uani 1 1 d .
C101 C 0.5120(13) 0.5416(12) -0.0317(9) 0.074(5) Uani 0.50 1 d PU
H101 H 0.5221 0.5740 -0.0576 0.088 Uiso 0.50 1 calc PR
C102 C 0.4434(13) 0.5266(12) -0.0332(9) 0.072(5) Uani 0.50 1 d PU
H102 H 0.4103 0.5499 -0.0576 0.086 Uiso 0.50 1 calc PR
C103 C 0.4224(14) 0.4825(13) -0.0032(9) 0.077(5) Uani 0.50 1 d PU
H103 H 0.3752 0.4669 -0.0021 0.092 Uiso 0.50 1 calc PR
C201 C 0.9483(4) 0.4592(5) 0.2896(3) 0.101(3) Uani 1 1 d GU
H201 H 0.9184 0.4769 0.3130 0.121 Uiso 1 1 calc R
C202 C 0.9424(4) 0.4861(4) 0.2403(4) 0.111(4) Uani 1 1 d GU
H202 H 0.9085 0.5222 0.2300 0.133 Uiso 1 1 calc R
C203 C 0.9862(5) 0.4602(5) 0.2062(2) 0.101(3) Uani 1 1 d GU
H203 H 0.9821 0.4786 0.1724 0.122 Uiso 1 1 calc R
C204 C 1.0357(4) 0.4074(5) 0.2213(3) 0.101(3) Uani 1 1 d GU
H204 H 1.0656 0.3896 0.1980 0.121 Uiso 1 1 calc R
C205 C 1.0416(4) 0.3804(4) 0.2706(4) 0.105(3) Uani 1 1 d GU
H205 H 1.0755 0.3443 0.2810 0.126 Uiso 1 1 calc R
C206 C 0.9979(5) 0.4064(5) 0.3048(2) 0.089(3) Uani 1 1 d GU
H206 H 1.0019 0.3880 0.3385 0.107 Uiso 1 1 calc R
C301 C 0.3431(11) 0.2209(12) 0.8275(8) 0.142(6) Uani 0.50 1 d PGU
H301 H 0.3744 0.2172 0.8024 0.170 Uiso 0.50 1 calc PR
C302 C 0.3683(8) 0.2432(11) 0.8765(9) 0.136(6) Uani 0.50 1 d PGU
H302 H 0.4168 0.2548 0.8848 0.163 Uiso 0.50 1 calc PR
C303 C 0.3225(12) 0.2486(11) 0.9133(6) 0.122(6) Uani 0.50 1 d PGU
H303 H 0.3397 0.2639 0.9468 0.146 Uiso 0.50 1 calc PR
C304 C 0.2515(11) 0.2317(11) 0.9011(7) 0.117(6) Uani 0.50 1 d PGU
H304 H 0.2202 0.2354 0.9263 0.140 Uiso 0.50 1 calc PR
C305 C 0.2263(9) 0.2093(11) 0.8521(9) 0.123(6) Uani 0.50 1 d PGU
H305 H 0.1778 0.1978 0.8438 0.148 Uiso 0.50 1 calc PR
C306 C 0.2721(13) 0.2039(12) 0.8153(7) 0.135(6) Uani 0.50 1 d PGU
H306 H 0.2549 0.1887 0.7818 0.163 Uiso 0.50 1 calc PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
U U -9.6767 9.6646 '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
N4 U1 O3 83.7(2) . .
N4 U1 O2 88.9(2) . .
O3 U1 O2 119.48(18) . .
N4 U1 O1 84.5(2) . .
O3 U1 O1 122.3(2) . .
O2 U1 O1 116.5(2) . .
N4 U1 N1 143.4(2) . .
O3 U1 N1 132.3(2) . .
O2 U1 N1 78.23(19) . .
O1 U1 N1 71.54(19) . .
N4 U1 N2 142.1(2) . .
O3 U1 N2 77.6(2) . .
O2 U1 N2 72.63(19) . .
O1 U1 N2 133.33(19) . .
N1 U1 N2 65.81(19) . .
N4 U1 N3 136.9(2) . .
O3 U1 N3 70.73(19) . .
O2 U1 N3 133.77(19) . .
O1 U1 N3 80.97(19) . .
N1 U1 N3 67.05(19) . .
N2 U1 N3 65.86(19) . .
C9 O1 U1 147.0(5) . .
C22 O2 U1 146.2(5) . .
C35 O3 U1 148.8(5) . .
C1 N1 C6 110.6(6) . .
C1 N1 C7 106.8(6) . .
C6 N1 C7 111.4(6) . .
C1 N1 U1 108.4(4) . .
C6 N1 U1 114.6(5) . .
C7 N1 U1 104.6(4) . .
C3 N2 C2 109.7(6) . .
C3 N2 C20 107.2(6) . .
C2 N2 C20 112.6(6) . .
C3 N2 U1 108.5(4) . .
C2 N2 U1 116.5(4) . .
C20 N2 U1 101.7(4) . .
C5 N3 C33 108.8(6) . .
C5 N3 C4 110.0(6) . .
C33 N3 C4 111.0(6) . .
C5 N3 U1 106.5(4) . .
C33 N3 U1 103.6(4) . .
C4 N3 U1 116.5(4) . .
C46 N4 U1 165.8(6) . .
N1 C1 C2 112.3(6) . .
N1 C1 H1A 109.1 . .
C2 C1 H1A 109.1 . .
N1 C1 H1B 109.1 . .
C2 C1 H1B 109.1 . .
H1A C1 H1B 107.9 . .
N2 C2 C1 111.8(6) . .
N2 C2 H2A 109.3 . .
C1 C2 H2A 109.3 . .
N2 C2 H2B 109.3 . .
C1 C2 H2B 109.3 . .
H2A C2 H2B 107.9 . .
N2 C3 C4 111.4(6) . .
N2 C3 H3A 109.4 . .
C4 C3 H3A 109.4 . .
N2 C3 H3B 109.4 . .
C4 C3 H3B 109.4 . .
H3A C3 H3B 108.0 . .
N3 C4 C3 111.9(6) . .
N3 C4 H4C 109.2 . .
C3 C4 H4C 109.2 . .
N3 C4 H4D 109.2 . .
C3 C4 H4D 109.2 . .
H4C C4 H4D 107.9 . .
N3 C5 C6 112.4(6) . .
N3 C5 H5A 109.1 . .
C6 C5 H5A 109.1 . .
N3 C5 H5B 109.1 . .
C6 C5 H5B 109.1 . .
H5A C5 H5B 107.8 . .
N1 C6 C5 114.3(6) . .
N1 C6 H6A 108.7 . .
C5 C6 H6A 108.7 . .
N1 C6 H6B 108.7 . .
C5 C6 H6B 108.7 . .
H6A C6 H6B 107.6 . .
N1 C7 C8 115.2(6) . .
N1 C7 H7A 108.5 . .
C8 C7 H7A 108.5 . .
N1 C7 H7B 108.5 . .
C8 C7 H7B 108.5 . .
H7A C7 H7B 107.5 . .
C9 C8 C13 119.9(7) . .
C9 C8 C7 121.8(7) . .
C13 C8 C7 118.1(7) . .
C8 C9 O1 117.3(7) . .
C8 C9 C10 121.9(8) . .
O1 C9 C10 120.8(7) . .
C11 C10 C9 117.1(8) . .
C11 C10 C14 119.4(8) . .
C9 C10 C14 123.3(8) . .
C10 C11 C12 123.4(8) . .
C10 C11 H11 118.3 . .
C12 C11 H11 118.3 . .
C11 C12 C13 117.4(8) . .
C11 C12 C19 123.5(8) . .
C13 C12 C19 118.9(9) . .
C8 C13 C12 120.0(8) . .
C8 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C10 C14 C15 117.4(8) . .
C10 C14 H14A 108.0 . .
C15 C14 H14A 108.0 . .
C10 C14 H14B 108.0 . .
C15 C14 H14B 108.0 . .
H14A C14 H14B 107.2 . .
C16 C15 C18 109.7(8) . .
C16 C15 C17 107.9(7) . .
C18 C15 C17 107.7(9) . .
C16 C15 C14 113.1(8) . .
C18 C15 C14 110.6(7) . .
C17 C15 C14 107.6(8) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C12 C19 H19A 109.5 . .
C12 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C12 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 N2 114.5(6) . .
C21 C20 H20A 108.6 . .
N2 C20 H20A 108.6 . .
C21 C20 H20B 108.6 . .
N2 C20 H20B 108.6 . .
H20A C20 H20B 107.6 . .
C26 C21 C22 119.6(8) . .
C26 C21 C20 119.5(8) . .
C22 C21 C20 120.7(7) . .
O2 C22 C21 117.6(7) . .
O2 C22 C23 121.6(7) . .
C21 C22 C23 120.6(7) . .
C24 C23 C22 117.2(8) . .
C24 C23 C27 118.6(8) . .
C22 C23 C27 124.1(7) . .
C25 C24 C23 122.7(8) . .
C25 C24 H24 118.7 . .
C23 C24 H24 118.7 . .
C24 C25 C26 118.7(7) . .
C24 C25 C32 121.1(7) . .
C26 C25 C32 120.3(7) . .
C25 C26 C21 121.1(8) . .
C25 C26 H26 119.5 . .
C21 C26 H26 119.5 . .
C28 C27 C23 116.5(8) . .
C28 C27 H27A 108.2 . .
C23 C27 H27A 108.2 . .
C28 C27 H27B 108.2 . .
C23 C27 H27B 108.2 . .
H27A C27 H27B 107.3 . .
C31 C28 C27 110.1(8) . .
C31 C28 C29 108.4(9) . .
C27 C28 C29 111.8(8) . .
C31 C28 C30 110.6(9) . .
C27 C28 C30 106.8(9) . .
C29 C28 C30 109.2(9) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C28 C31 H31A 109.5 . .
C28 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C28 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C25 C32 H32A 109.5 . .
C25 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C25 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N3 C33 C34 118.0(6) . .
N3 C33 H33A 107.8 . .
C34 C33 H33A 107.8 . .
N3 C33 H33B 107.8 . .
C34 C33 H33B 107.8 . .
H33A C33 H33B 107.2 . .
C39 C34 C35 119.0(7) . .
C39 C34 C33 121.2(7) . .
C35 C34 C33 119.4(7) . .
O3 C35 C36 123.4(7) . .
O3 C35 C34 116.6(7) . .
C36 C35 C34 120.0(7) . .
C35 C36 C37 117.9(7) . .
C35 C36 C40 122.0(7) . .
C37 C36 C40 120.0(7) . .
C38 C37 C36 124.6(8) . .
C38 C37 H37 117.7 . .
C36 C37 H37 117.7 . .
C37 C38 C39 114.5(8) . .
C37 C38 C45 122.1(8) . .
C39 C38 C45 122.8(8) . .
C34 C39 C38 123.5(7) . .
C34 C39 H39 118.2 . .
C38 C39 H39 118.2 . .
C36 C40 C41 117.4(7) . .
C36 C40 H40A 108.0 . .
C41 C40 H40A 108.0 . .
C36 C40 H40B 108.0 . .
C41 C40 H40B 108.0 . .
H40A C40 H40B 107.2 . .
C42 C41 C44 109.9(7) . .
C42 C41 C40 112.9(7) . .
C44 C41 C40 109.4(7) . .
C42 C41 C43 109.6(7) . .
C44 C41 C43 108.2(7) . .
C40 C41 C43 106.7(7) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C38 C45 H45A 109.5 . .
C38 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C38 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
N4 C46 C47 108.1(7) . .
N4 C46 C59 108.1(6) . .
C47 C46 C59 111.7(7) . .
N4 C46 C53 105.9(7) . .
C47 C46 C53 111.2(6) . .
C59 C46 C53 111.6(7) . .
C48 C47 C52 119.6(8) . .
C48 C47 C46 120.9(8) . .
C52 C47 C46 119.5(8) . .
C49 C48 C47 120.0(9) . .
C49 C48 H48 120.0 . .
C47 C48 H48 120.0 . .
C48 C49 C50 121.9(10) . .
C48 C49 H49 119.1 . .
C50 C49 H49 119.1 . .
C49 C50 C51 118.2(9) . .
C49 C50 H50 120.9 . .
C51 C50 H50 120.9 . .
C50 C51 C52 120.6(10) . .
C50 C51 H51 119.7 . .
C52 C51 H51 119.7 . .
C47 C52 C51 119.7(10) . .
C47 C52 H52 120.2 . .
C51 C52 H52 120.2 . .
C58 C53 C54 118.9(9) . .
C58 C53 C46 123.7(8) . .
C54 C53 C46 117.4(8) . .
C55 C54 C53 121.5(9) . .
C55 C54 H54 119.3 . .
C53 C54 H54 119.3 . .
C54 C55 C56 120.5(10) . .
C54 C55 H55 119.7 . .
C56 C55 H55 119.7 . .
C57 C56 C55 117.9(10) . .
C57 C56 H56 121.1 . .
C55 C56 H56 121.1 . .
C56 C57 C58 122.4(10) . .
C56 C57 H57 118.8 . .
C58 C57 H57 118.8 . .
C53 C58 C57 118.8(9) . .
C53 C58 H58 120.6 . .
C57 C58 H58 120.6 . .
C64 C59 C60 118.0(8) . .
C64 C59 C46 119.8(8) . .
C60 C59 C46 122.2(8) . .
C61 C60 C59 120.5(10) . .
C61 C60 H60 119.8 . .
C59 C60 H60 119.8 . .
C60 C61 C62 119.8(10) . .
C60 C61 H61 120.1 . .
C62 C61 H61 120.1 . .
C63 C62 C61 119.9(9) . .
C63 C62 H62 120.1 . .
C61 C62 H62 120.1 . .
C62 C63 C64 120.4(9) . .
C62 C63 H63 119.8 . .
C64 C63 H63 119.8 . .
C63 C64 C59 121.3(9) . .
C63 C64 H64 119.3 . .
C59 C64 H64 119.3 . .
C77 B1 C65 101.8(7) . .
C77 B1 C83 114.3(7) . .
C65 B1 C83 111.7(7) . .
C77 B1 C71 112.7(7) . .
C65 B1 C71 114.2(7) . .
C83 B1 C71 102.6(6) . .
C66 C65 C70 111.8(7) . .
C66 C65 B1 118.9(7) . .
C70 C65 B1 129.2(7) . .
F1 C66 C67 115.6(7) . .
F1 C66 C65 119.6(8) . .
C67 C66 C65 124.7(8) . .
F2 C67 C66 121.2(8) . .
F2 C67 C68 118.0(8) . .
C66 C67 C68 120.9(8) . .
F3 C68 C69 120.9(8) . .
F3 C68 C67 121.7(8) . .
C69 C68 C67 117.3(8) . .
F4 C69 C70 121.2(8) . .
F4 C69 C68 118.8(7) . .
C70 C69 C68 119.9(8) . .
F5 C70 C69 115.1(7) . .
F5 C70 C65 119.6(7) . .
C69 C70 C65 125.3(7) . .
C72 C71 C76 113.0(7) . .
C72 C71 B1 121.2(7) . .
C76 C71 B1 125.5(7) . .
F6 C72 C71 119.3(7) . .
F6 C72 C73 115.8(7) . .
C71 C72 C73 124.9(8) . .
F7 C73 C74 120.5(7) . .
F7 C73 C72 119.6(8) . .
C74 C73 C72 119.8(8) . .
F8 C74 C73 122.2(8) . .
F8 C74 C75 118.6(9) . .
C73 C74 C75 119.1(8) . .
F9 C75 C76 121.4(8) . .
F9 C75 C74 120.2(8) . .
C76 C75 C74 118.4(8) . .
F10 C76 C71 121.6(7) . .
F10 C76 C75 113.7(8) . .
C71 C76 C75 124.7(8) . .
C78 C77 C82 112.6(8) . .
C78 C77 B1 119.9(7) . .
C82 C77 B1 127.2(8) . .
F11 C78 C79 115.8(8) . .
F11 C78 C77 119.1(7) . .
C79 C78 C77 125.0(9) . .
F12 C79 C80 120.1(9) . .
F12 C79 C78 121.1(9) . .
C80 C79 C78 118.9(9) . .
F13 C80 C81 120.4(10) . .
F13 C80 C79 119.5(10) . .
C81 C80 C79 120.0(9) . .
C80 C81 F14 121.2(9) . .
C80 C81 C82 120.1(9) . .
F14 C81 C82 118.7(9) . .
F15 C82 C81 115.8(8) . .
F15 C82 C77 120.8(8) . .
C81 C82 C77 123.4(9) . .
C88 C83 C84 113.5(7) . .
C88 C83 B1 125.8(7) . .
C84 C83 B1 120.7(7) . .
F16 C84 C85 116.1(7) . .
F16 C84 C83 119.7(7) . .
C85 C84 C83 124.2(8) . .
F17 C85 C84 121.0(8) . .
F17 C85 C86 119.1(8) . .
C84 C85 C86 119.9(8) . .
F18 C86 C87 120.5(9) . .
F18 C86 C85 120.7(8) . .
C87 C86 C85 118.9(8) . .
F19 C87 C88 121.6(8) . .
F19 C87 C86 119.8(8) . .
C88 C87 C86 118.6(8) . .
F20 C88 C87 113.8(8) . .
F20 C88 C83 121.3(7) . .
C87 C88 C83 124.9(8) . .
C102 C101 C103 133(2) . 3_665
C102 C101 H101 113.4 . .
C103 C101 H101 113.4 3_665 .
C103 C102 C101 121(3) . .
C103 C102 H102 119.6 . .
C101 C102 H102 119.6 . .
C102 C103 C101 106(2) . 3_665
C102 C103 H103 127.0 . .
C101 C103 H103 127.0 3_665 .
C202 C201 C206 120.0 . .
C202 C201 H201 120.0 . .
C206 C201 H201 120.0 . .
C201 C202 C203 120.0 . .
C201 C202 H202 120.0 . .
C203 C202 H202 120.0 . .
C202 C203 C204 120.0 . .
C202 C203 H203 120.0 . .
C204 C203 H203 120.0 . .
C205 C204 C203 120.0 . .
C205 C204 H204 120.0 . .
C203 C204 H204 120.0 . .
C204 C205 C206 120.0 . .
C204 C205 H205 120.0 . .
C206 C205 H205 120.0 . .
C205 C206 C201 120.0 . .
C205 C206 H206 120.0 . .
C201 C206 H206 120.0 . .
C302 C301 C306 120.0 . .
C302 C301 H301 120.0 . .
C306 C301 H301 120.0 . .
C301 C302 C303 120.0 . .
C301 C302 H302 120.0 . .
C303 C302 H302 120.0 . .
C302 C303 C304 120.0 . .
C302 C303 H303 120.0 . .
C304 C303 H303 120.0 . .
C305 C304 C303 120.0 . .
C305 C304 H304 120.0 . .
C303 C304 H304 120.0 . .
C304 C305 C306 120.0 . .
C304 C305 H305 120.0 . .
C306 C305 H305 120.0 . .
C305 C306 C301 120.0 . .
C305 C306 H306 120.0 . .
C301 C306 H306 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 N4 1.946(7) .
U1 O3 2.119(5) .
U1 O2 2.122(5) .
U1 O1 2.145(5) .
U1 N1 2.603(6) .
U1 N2 2.611(6) .
U1 N3 2.613(6) .
O1 C9 1.366(9) .
O2 C22 1.364(8) .
O3 C35 1.339(9) .
N1 C1 1.475(9) .
N1 C6 1.485(9) .
N1 C7 1.498(9) .
N2 C3 1.482(9) .
N2 C2 1.497(10) .
N2 C20 1.519(9) .
N3 C5 1.482(9) .
N3 C33 1.492(10) .
N3 C4 1.510(9) .
N4 C46 1.438(10) .
C1 C2 1.511(10) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.527(9) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4C 0.9900 .
C4 H4D 0.9900 .
C5 C6 1.517(11) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.499(10) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.363(11) .
C8 C13 1.405(11) .
C9 C10 1.406(10) .
C10 C11 1.388(11) .
C10 C14 1.498(12) .
C11 C12 1.388(12) .
C11 H11 0.9500 .
C12 C13 1.417(11) .
C12 C19 1.513(12) .
C13 H13 0.9500 .
C14 C15 1.556(12) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.517(12) .
C15 C18 1.534(13) .
C15 C17 1.538(14) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.491(11) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C26 1.383(10) .
C21 C22 1.395(11) .
C22 C23 1.402(11) .
C23 C24 1.401(11) .
C23 C27 1.555(12) .
C24 C25 1.375(11) .
C24 H24 0.9500 .
C25 C26 1.379(11) .
C25 C32 1.511(10) .
C26 H26 0.9500 .
C27 C28 1.500(12) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C31 1.496(14) .
C28 C29 1.512(13) .
C28 C30 1.522(13) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.499(11) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C39 1.390(11) .
C34 C35 1.420(10) .
C35 C36 1.407(10) .
C36 C37 1.410(11) .
C36 C40 1.514(10) .
C37 C38 1.396(11) .
C37 H37 0.9500 .
C38 C39 1.427(12) .
C38 C45 1.456(12) .
C39 H39 0.9500 .
C40 C41 1.542(11) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.513(12) .
C41 C44 1.515(11) .
C41 C43 1.549(11) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C47 1.543(12) .
C46 C59 1.547(11) .
C46 C53 1.549(12) .
C47 C48 1.384(12) .
C47 C52 1.384(12) .
C48 C49 1.371(12) .
C48 H48 0.9500 .
C49 C50 1.380(13) .
C49 H49 0.9500 .
C50 C51 1.388(14) .
C50 H50 0.9500 .
C51 C52 1.401(12) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 C58 1.352(11) .
C53 C54 1.405(12) .
C54 C55 1.363(12) .
C54 H54 0.9500 .
C55 C56 1.386(14) .
C55 H55 0.9500 .
C56 C57 1.362(14) .
C56 H56 0.9500 .
C57 C58 1.417(14) .
C57 H57 0.9500 .
C58 H58 0.9500 .
C59 C64 1.380(11) .
C59 C60 1.389(13) .
C60 C61 1.379(13) .
C60 H60 0.9500 .
C61 C62 1.389(14) .
C61 H61 0.9500 .
C62 C63 1.349(14) .
C62 H62 0.9500 .
C63 C64 1.374(12) .
C63 H63 0.9500 .
C64 H64 0.9500 .
B1 C77 1.632(12) .
B1 C65 1.638(12) .
B1 C83 1.654(12) .
B1 C71 1.665(12) .
F1 C66 1.335(8) .
F2 C67 1.362(9) .
F3 C68 1.337(9) .
F4 C69 1.337(8) .
F5 C70 1.357(8) .
F6 C72 1.351(9) .
F7 C73 1.338(9) .
F8 C74 1.343(10) .
F9 C75 1.338(9) .
F10 C76 1.355(9) .
F11 C78 1.343(10) .
F12 C79 1.334(11) .
F13 C80 1.350(10) .
F14 C81 1.352(10) .
F15 C82 1.346(10) .
F16 C84 1.339(9) .
F17 C85 1.347(9) .
F18 C86 1.344(9) .
F19 C87 1.313(9) .
F20 C88 1.352(9) .
C65 C66 1.399(11) .
C65 C70 1.403(11) .
C66 C67 1.363(12) .
C67 C68 1.385(12) .
C68 C69 1.383(11) .
C69 C70 1.369(11) .
C71 C72 1.380(10) .
C71 C76 1.386(11) .
C72 C73 1.391(11) .
C73 C74 1.347(12) .
C74 C75 1.402(13) .
C75 C76 1.391(11) .
C77 C78 1.400(12) .
C77 C82 1.409(11) .
C78 C79 1.379(12) .
C79 C80 1.375(14) .
C80 C81 1.351(14) .
C81 C82 1.395(12) .
C83 C88 1.384(11) .
C83 C84 1.392(10) .
C84 C85 1.363(11) .
C85 C86 1.386(12) .
C86 C87 1.385(11) .
C87 C88 1.381(11) .
C101 C102 1.33(3) .
C101 C103 1.53(3) 3_665
C101 H101 0.9500 .
C102 C103 1.24(3) .
C102 H102 0.9500 .
C103 C101 1.53(3) 3_665
C103 H103 0.9500 .
C201 C202 1.3900 .
C201 C206 1.3900 .
C201 H201 0.9500 .
C202 C203 1.3900 .
C202 H202 0.9500 .
C203 C204 1.3900 .
C203 H203 0.9500 .
C204 C205 1.3900 .
C204 H204 0.9500 .
C205 C206 1.3900 .
C205 H205 0.9500 .
C206 H206 0.9500 .
C301 C302 1.3900 .
C301 C306 1.3900 .
C301 H301 0.9500 .
C302 C303 1.3900 .
C302 H302 0.9500 .
C303 C304 1.3900 .
C303 H303 0.9500 .
C304 C305 1.3900 .
C304 H304 0.9500 .
C305 C306 1.3900 .
C305 H305 0.9500 .
C306 H306 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N4 U1 O1 C9 -124.8(9) . .
O3 U1 O1 C9 156.2(8) . .
O2 U1 O1 C9 -38.8(9) . .
N1 U1 O1 C9 27.2(8) . .
N2 U1 O1 C9 51.9(10) . .
N3 U1 O1 C9 95.9(9) . .
N4 U1 O2 C22 -121.3(9) . .
O3 U1 O2 C22 -39.1(9) . .
O1 U1 O2 C22 155.4(8) . .
N1 U1 O2 C22 93.1(9) . .
N2 U1 O2 C22 25.0(8) . .
N3 U1 O2 C22 51.8(10) . .
N4 U1 O3 C35 -108.4(9) . .
O2 U1 O3 C35 166.4(9) . .
O1 U1 O3 C35 -29.0(10) . .
N1 U1 O3 C35 65.0(10) . .
N2 U1 O3 C35 104.8(9) . .
N3 U1 O3 C35 36.3(9) . .
N4 U1 N1 C1 -112.2(5) . .
O3 U1 N1 C1 78.8(5) . .
O2 U1 N1 C1 -40.5(5) . .
O1 U1 N1 C1 -163.9(5) . .
N2 U1 N1 C1 35.5(4) . .
N3 U1 N1 C1 108.3(5) . .
N4 U1 N1 C6 123.7(5) . .
O3 U1 N1 C6 -45.2(6) . .
O2 U1 N1 C6 -164.6(5) . .
O1 U1 N1 C6 72.1(5) . .
N2 U1 N1 C6 -88.5(5) . .
N3 U1 N1 C6 -15.7(5) . .
N4 U1 N1 C7 1.5(6) . .
O3 U1 N1 C7 -167.5(4) . .
O2 U1 N1 C7 73.2(4) . .
O1 U1 N1 C7 -50.2(4) . .
N2 U1 N1 C7 149.2(5) . .
N3 U1 N1 C7 -138.0(4) . .
N4 U1 N2 C3 -100.1(5) . .
O3 U1 N2 C3 -37.7(4) . .
O2 U1 N2 C3 -164.4(5) . .
O1 U1 N2 C3 85.3(5) . .
N1 U1 N2 C3 111.0(5) . .
N3 U1 N2 C3 36.5(4) . .
N4 U1 N2 C2 135.5(5) . .
O3 U1 N2 C2 -162.2(5) . .
O2 U1 N2 C2 71.2(5) . .
O1 U1 N2 C2 -39.2(6) . .
N1 U1 N2 C2 -13.4(5) . .
N3 U1 N2 C2 -87.9(5) . .
N4 U1 N2 C20 12.7(6) . .
O3 U1 N2 C20 75.0(4) . .
O2 U1 N2 C20 -51.6(4) . .
O1 U1 N2 C20 -162.0(4) . .
N1 U1 N2 C20 -136.2(5) . .
N3 U1 N2 C20 149.3(5) . .
N4 U1 N3 C5 -109.1(5) . .
O3 U1 N3 C5 -166.2(5) . .
O2 U1 N3 C5 81.0(5) . .
O1 U1 N3 C5 -37.3(5) . .
N1 U1 N3 C5 36.4(4) . .
N2 U1 N3 C5 109.1(5) . .
N4 U1 N3 C33 5.6(6) . .
O3 U1 N3 C33 -51.5(4) . .
O2 U1 N3 C33 -164.3(4) . .
O1 U1 N3 C33 77.5(4) . .
N1 U1 N3 C33 151.2(5) . .
N2 U1 N3 C33 -136.2(5) . .
N4 U1 N3 C4 127.8(5) . .
O3 U1 N3 C4 70.7(5) . .
O2 U1 N3 C4 -42.1(6) . .
O1 U1 N3 C4 -160.3(5) . .
N1 U1 N3 C4 -86.7(5) . .
N2 U1 N3 C4 -14.0(5) . .
O3 U1 N4 C46 55(2) . .
O2 U1 N4 C46 175(2) . .
O1 U1 N4 C46 -69(2) . .
N1 U1 N4 C46 -117(2) . .
N2 U1 N4 C46 115(2) . .
N3 U1 N4 C46 2(2) . .
C6 N1 C1 C2 69.2(8) . .
C7 N1 C1 C2 -169.5(6) . .
U1 N1 C1 C2 -57.3(7) . .
C3 N2 C2 C1 -134.1(6) . .
C20 N2 C2 C1 106.7(7) . .
U1 N2 C2 C1 -10.2(7) . .
N1 C1 C2 N2 45.4(8) . .
C2 N2 C3 C4 70.6(8) . .
C20 N2 C3 C4 -166.8(6) . .
U1 N2 C3 C4 -57.8(7) . .
C5 N3 C4 C3 -131.1(7) . .
C33 N3 C4 C3 108.3(7) . .
U1 N3 C4 C3 -9.9(8) . .
N2 C3 C4 N3 45.3(9) . .
C33 N3 C5 C6 -167.5(7) . .
C4 N3 C5 C6 70.7(8) . .
U1 N3 C5 C6 -56.3(7) . .
C1 N1 C6 C5 -130.2(7) . .
C7 N1 C6 C5 111.2(7) . .
U1 N1 C6 C5 -7.3(8) . .
N3 C5 C6 N1 44.1(9) . .
C1 N1 C7 C8 -168.5(6) . .
C6 N1 C7 C8 -47.7(9) . .
U1 N1 C7 C8 76.7(6) . .
N1 C7 C8 C9 -53.8(10) . .
N1 C7 C8 C13 131.5(7) . .
C13 C8 C9 O1 -177.1(7) . .
C7 C8 C9 O1 8.4(11) . .
C13 C8 C9 C10 4.1(12) . .
C7 C8 C9 C10 -170.4(7) . .
U1 O1 C9 C8 -8.1(13) . .
U1 O1 C9 C10 170.7(6) . .
C8 C9 C10 C11 -0.5(12) . .
O1 C9 C10 C11 -179.3(7) . .
C8 C9 C10 C14 174.2(8) . .
O1 C9 C10 C14 -4.6(12) . .
C9 C10 C11 C12 -2.4(13) . .
C14 C10 C11 C12 -177.3(9) . .
C10 C11 C12 C13 1.5(14) . .
C10 C11 C12 C19 -174.7(9) . .
C9 C8 C13 C12 -5.0(12) . .
C7 C8 C13 C12 169.8(8) . .
C11 C12 C13 C8 2.2(13) . .
C19 C12 C13 C8 178.6(8) . .
C11 C10 C14 C15 -75.3(11) . .
C9 C10 C14 C15 110.1(9) . .
C10 C14 C15 C16 67.6(11) . .
C10 C14 C15 C18 -55.9(12) . .
C10 C14 C15 C17 -173.2(8) . .
C3 N2 C20 C21 -166.4(7) . .
C2 N2 C20 C21 -45.7(9) . .
U1 N2 C20 C21 79.8(7) . .
N2 C20 C21 C26 130.0(7) . .
N2 C20 C21 C22 -55.4(10) . .
U1 O2 C22 C21 -3.0(13) . .
U1 O2 C22 C23 -177.4(6) . .
C26 C21 C22 O2 -179.9(7) . .
C20 C21 C22 O2 5.6(11) . .
C26 C21 C22 C23 -5.4(12) . .
C20 C21 C22 C23 -180.0(7) . .
O2 C22 C23 C24 177.8(8) . .
C21 C22 C23 C24 3.5(12) . .
O2 C22 C23 C27 1.3(13) . .
C21 C22 C23 C27 -172.9(8) . .
C22 C23 C24 C25 0.9(13) . .
C27 C23 C24 C25 177.5(8) . .
C23 C24 C25 C26 -3.3(13) . .
C23 C24 C25 C32 177.5(8) . .
C24 C25 C26 C21 1.4(12) . .
C32 C25 C26 C21 -179.5(7) . .
C22 C21 C26 C25 2.9(11) . .
C20 C21 C26 C25 177.6(7) . .
C24 C23 C27 C28 82.1(11) . .
C22 C23 C27 C28 -101.4(10) . .
C23 C27 C28 C31 62.6(11) . .
C23 C27 C28 C29 -58.0(12) . .
C23 C27 C28 C30 -177.3(8) . .
C5 N3 C33 C34 -170.8(7) . .
C4 N3 C33 C34 -49.6(9) . .
U1 N3 C33 C34 76.1(7) . .
N3 C33 C34 C39 136.7(8) . .
N3 C33 C34 C35 -50.6(10) . .
U1 O3 C35 C36 162.9(6) . .
U1 O3 C35 C34 -16.6(13) . .
C39 C34 C35 O3 180.0(7) . .
C33 C34 C35 O3 7.0(10) . .
C39 C34 C35 C36 0.4(11) . .
C33 C34 C35 C36 -172.6(7) . .
O3 C35 C36 C37 -176.3(7) . .
C34 C35 C36 C37 3.3(11) . .
O3 C35 C36 C40 -0.1(11) . .
C34 C35 C36 C40 179.4(7) . .
C35 C36 C37 C38 -7.3(12) . .
C40 C36 C37 C38 176.4(8) . .
C36 C37 C38 C39 7.0(13) . .
C36 C37 C38 C45 178.2(9) . .
C35 C34 C39 C38 -0.5(13) . .
C33 C34 C39 C38 172.2(8) . .
C37 C38 C39 C34 -2.9(13) . .
C45 C38 C39 C34 -174.0(9) . .
C35 C36 C40 C41 108.4(9) . .
C37 C36 C40 C41 -75.5(10) . .
C36 C40 C41 C42 58.9(10) . .
C36 C40 C41 C44 -63.8(10) . .
C36 C40 C41 C43 179.3(8) . .
U1 N4 C46 C47 94(2) . .
U1 N4 C46 C59 -145(2) . .
U1 N4 C46 C53 -25(3) . .
N4 C46 C47 C48 30.7(10) . .
C59 C46 C47 C48 -88.1(9) . .
C53 C46 C47 C48 146.6(8) . .
N4 C46 C47 C52 -150.4(8) . .
C59 C46 C47 C52 90.8(9) . .
C53 C46 C47 C52 -34.5(10) . .
C52 C47 C48 C49 2.8(12) . .
C46 C47 C48 C49 -178.3(7) . .
C47 C48 C49 C50 -1.7(13) . .
C48 C49 C50 C51 -0.2(14) . .
C49 C50 C51 C52 1.1(14) . .
C48 C47 C52 C51 -2.0(13) . .
C46 C47 C52 C51 179.1(8) . .
C50 C51 C52 C47 0.0(14) . .
N4 C46 C53 C58 -122.2(9) . .
C47 C46 C53 C58 120.5(9) . .
C59 C46 C53 C58 -4.9(12) . .
N4 C46 C53 C54 55.7(9) . .
C47 C46 C53 C54 -61.5(10) . .
C59 C46 C53 C54 173.1(7) . .
C58 C53 C54 C55 1.1(13) . .
C46 C53 C54 C55 -177.0(8) . .
C53 C54 C55 C56 -0.8(14) . .
C54 C55 C56 C57 0.2(15) . .
C55 C56 C57 C58 -0.1(15) . .
C54 C53 C58 C57 -0.9(13) . .
C46 C53 C58 C57 177.0(8) . .
C56 C57 C58 C53 0.4(14) . .
N4 C46 C59 C64 38.0(11) . .
C47 C46 C59 C64 156.8(8) . .
C53 C46 C59 C64 -78.1(10) . .
N4 C46 C59 C60 -141.3(10) . .
C47 C46 C59 C60 -22.5(13) . .
C53 C46 C59 C60 102.6(11) . .
C64 C59 C60 C61 3.0(18) . .
C46 C59 C60 C61 -177.6(11) . .
C59 C60 C61 C62 -1(2) . .
C60 C61 C62 C63 -1(2) . .
C61 C62 C63 C64 1.0(19) . .
C62 C63 C64 C59 0.8(17) . .
C60 C59 C64 C63 -2.8(15) . .
C46 C59 C64 C63 177.9(9) . .
C77 B1 C65 C66 73.5(9) . .
C83 B1 C65 C66 -48.9(10) . .
C71 B1 C65 C66 -164.8(7) . .
C77 B1 C65 C70 -101.8(9) . .
C83 B1 C65 C70 135.8(8) . .
C71 B1 C65 C70 19.9(12) . .
C70 C65 C66 F1 179.0(7) . .
B1 C65 C66 F1 3.0(11) . .
C70 C65 C66 C67 -4.8(12) . .
B1 C65 C66 C67 179.1(8) . .
F1 C66 C67 F2 -0.5(11) . .
C65 C66 C67 F2 -176.8(7) . .
F1 C66 C67 C68 -179.9(7) . .
C65 C66 C67 C68 3.8(13) . .
F2 C67 C68 F3 2.2(12) . .
C66 C67 C68 F3 -178.3(7) . .
F2 C67 C68 C69 -179.6(7) . .
C66 C67 C68 C69 -0.1(12) . .
F3 C68 C69 F4 -1.8(12) . .
C67 C68 C69 F4 179.9(7) . .
F3 C68 C69 C70 176.4(7) . .
C67 C68 C69 C70 -1.9(12) . .
F4 C69 C70 F5 -1.4(11) . .
C68 C69 C70 F5 -179.5(7) . .
F4 C69 C70 C65 178.6(7) . .
C68 C69 C70 C65 0.5(13) . .
C66 C65 C70 F5 -177.3(7) . .
B1 C65 C70 F5 -1.8(12) . .
C66 C65 C70 C69 2.7(12) . .
B1 C65 C70 C69 178.2(8) . .
C77 B1 C71 C72 161.7(7) . .
C65 B1 C71 C72 46.2(11) . .
C83 B1 C71 C72 -74.9(9) . .
C77 B1 C71 C76 -25.9(11) . .
C65 B1 C71 C76 -141.4(8) . .
C83 B1 C71 C76 97.5(9) . .
C76 C71 C72 F6 -175.6(7) . .
B1 C71 C72 F6 -2.3(12) . .
C76 C71 C72 C73 2.7(12) . .
B1 C71 C72 C73 176.1(8) . .
F6 C72 C73 F7 -1.8(12) . .
C71 C72 C73 F7 179.8(8) . .
F6 C72 C73 C74 177.0(7) . .
C71 C72 C73 C74 -1.4(14) . .
F7 C73 C74 F8 -1.7(13) . .
C72 C73 C74 F8 179.4(8) . .
F7 C73 C74 C75 179.8(8) . .
C72 C73 C74 C75 0.9(13) . .
F8 C74 C75 F9 1.4(13) . .
C73 C74 C75 F9 179.9(8) . .
F8 C74 C75 C76 179.4(8) . .
C73 C74 C75 C76 -2.0(13) . .
C72 C71 C76 F10 178.8(7) . .
B1 C71 C76 F10 5.8(12) . .
C72 C71 C76 C75 -4.0(12) . .
B1 C71 C76 C75 -177.0(8) . .
F9 C75 C76 F10 -0.8(12) . .
C74 C75 C76 F10 -178.8(8) . .
F9 C75 C76 C71 -178.2(7) . .
C74 C75 C76 C71 3.8(14) . .
C65 B1 C77 C78 75.4(9) . .
C83 B1 C77 C78 -164.0(7) . .
C71 B1 C77 C78 -47.4(10) . .
C65 B1 C77 C82 -97.7(9) . .
C83 B1 C77 C82 23.0(12) . .
C71 B1 C77 C82 139.6(8) . .
C82 C77 C78 F11 178.0(7) . .
B1 C77 C78 F11 4.0(12) . .
C82 C77 C78 C79 -0.1(12) . .
B1 C77 C78 C79 -174.1(8) . .
F11 C78 C79 F12 1.9(13) . .
C77 C78 C79 F12 180.0(8) . .
F11 C78 C79 C80 -177.9(8) . .
C77 C78 C79 C80 0.2(14) . .
F12 C79 C80 F13 -0.2(14) . .
C78 C79 C80 F13 179.6(8) . .
F12 C79 C80 C81 179.5(8) . .
C78 C79 C80 C81 -0.7(15) . .
F13 C80 C81 F14 -1.6(14) . .
C79 C80 C81 F14 178.8(9) . .
F13 C80 C81 C82 -179.1(8) . .
C79 C80 C81 C82 1.2(15) . .
C80 C81 C82 F15 178.0(8) . .
F14 C81 C82 F15 0.4(12) . .
C80 C81 C82 C77 -1.2(14) . .
F14 C81 C82 C77 -178.8(8) . .
C78 C77 C82 F15 -178.6(7) . .
B1 C77 C82 F15 -5.1(13) . .
C78 C77 C82 C81 0.6(12) . .
B1 C77 C82 C81 174.0(8) . .
C77 B1 C83 C88 -136.8(8) . .
C65 B1 C83 C88 -21.9(11) . .
C71 B1 C83 C88 100.9(8) . .
C77 B1 C83 C84 44.6(10) . .
C65 B1 C83 C84 159.6(7) . .
C71 B1 C83 C84 -77.7(8) . .
C88 C83 C84 F16 -176.6(6) . .
B1 C83 C84 F16 2.1(11) . .
C88 C83 C84 C85 4.9(11) . .
B1 C83 C84 C85 -176.4(7) . .
F16 C84 C85 F17 -0.6(11) . .
C83 C84 C85 F17 177.9(7) . .
F16 C84 C85 C86 178.7(7) . .
C83 C84 C85 C86 -2.8(12) . .
F17 C85 C86 F18 -1.1(11) . .
C84 C85 C86 F18 179.5(7) . .
F17 C85 C86 C87 178.5(6) . .
C84 C85 C86 C87 -0.8(11) . .
F18 C86 C87 F19 4.4(10) . .
C85 C86 C87 F19 -175.3(7) . .
F18 C86 C87 C88 -178.5(6) . .
C85 C86 C87 C88 1.8(11) . .
F19 C87 C88 F20 -3.1(10) . .
C86 C87 C88 F20 179.8(6) . .
F19 C87 C88 C83 177.7(7) . .
C86 C87 C88 C83 0.7(11) . .
C84 C83 C88 F20 177.0(6) . .
B1 C83 C88 F20 -1.6(11) . .
C84 C83 C88 C87 -3.8(11) . .
B1 C83 C88 C87 177.5(7) . .
C103 C101 C102 C103 -3(4) 3_665 .
C101 C102 C103 C101 3(3) . 3_665
C206 C201 C202 C203 0.0 . .
C201 C202 C203 C204 0.0 . .
C202 C203 C204 C205 0.0 . .
C203 C204 C205 C206 0.0 . .
C204 C205 C206 C201 0.0 . .
C202 C201 C206 C205 0.0 . .
C306 C301 C302 C303 0.0 . .
C301 C302 C303 C304 0.0 . .
C302 C303 C304 C305 0.0 . .
C303 C304 C305 C306 0.0 . .
C304 C305 C306 C301 0.0 . .
C302 C301 C306 C305 0.0 . .
