#------------------------------------------------------------------------------
#$Date: 2022-12-09 09:49:53 +0200 (Fri, 09 Dec 2022) $
#$Revision: 279817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/18/1551827.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_1551827
loop_
_publ_author_name
'Jia-Cheng Chang'
'Shin-Han Tseng'
'Chien-Chen Lai'
'Yi-Hung Liu'
'Shie-Ming Peng'
'Sheng-Hsien Chiu'
_publ_section_title
;
 Mechanically interlocked daisy-chain-like structures as multidimensional
 molecular muscles
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              128
_journal_page_last               134
_journal_paper_doi               10.1038/nchem.2608
_journal_volume                  9
_journal_year                    2017
_chemical_formula_sum            'C55.5 H49.5 F6 N6 O6'
_chemical_formula_weight         1010.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                99.269(2)
_cell_angle_beta                 107.063(2)
_cell_angle_gamma                106.023(2)
_cell_formula_units_Z            8
_cell_length_a                   19.6706(5)
_cell_length_b                   22.8014(5)
_cell_length_c                   25.4507(5)
_cell_measurement_reflns_used    8253
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.5900
_cell_measurement_theta_min      3.1420
_cell_volume                     10118.2(5)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_molecular_graphics    OLEX2
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.2496
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Agilent Xcalibur, Atlas, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.1298
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55531
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        64.994
_diffrn_reflns_theta_max         64.993
_diffrn_reflns_theta_min         3.160
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       plate
_exptl_crystal_F_000             4212
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.508
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2666
_refine_ls_number_reflns         34042
_refine_ls_number_restraints     1328
_refine_ls_restrained_S_all      1.261
_refine_ls_R_factor_all          0.1903
_refine_ls_R_factor_gt           0.1124
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2724
_refine_ls_wR_factor_ref         0.3320
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15940
_reflns_number_total             34042
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2608-s3.cif
_cod_data_source_block           ic17035
_cod_depositor_comments
;

2022-12-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C222 H198 F24 N24 O24'
_cod_original_formula_weight         4042.03
_cod_original_formula_units_Z            2
_cod_original_cell_volume        10118.2(4)
_cod_database_code               1551827
_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. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
O1 O 1.1725(3) 0.4310(2) 0.2101(2) 0.0591(11) Uani 1 1 d . . . . .
O2 O 1.1121(3) 0.5417(2) -0.0296(2) 0.0549(10) Uani 1 1 d . . . . .
O3 O 1.1957(3) 0.6647(2) -0.01329(19) 0.0554(10) Uani 1 1 d . . . . .
O4 O 1.2865(3) 0.7571(2) 0.0982(2) 0.0595(11) Uani 1 1 d . . . . .
O5 O 1.2707(3) 0.7332(2) 0.3668(2) 0.0596(11) Uani 1 1 d . . . . .
O6 O 0.3310(2) 0.2933(2) 0.4103(2) 0.0530(10) Uani 1 1 d . . . . .
N1 N 1.2675(3) 0.5860(2) 0.3071(2) 0.0453(11) Uani 1 1 d . . . . .
N2 N 1.0049(3) 0.5233(3) 0.4167(3) 0.0599(14) Uani 1 1 d . . . . .
N3 N 0.8048(3) 0.4295(3) 0.3441(3) 0.0600(14) Uani 1 1 d . . . . .
N4 N 0.4585(3) 0.3301(2) 0.4443(2) 0.0477(11) Uani 1 1 d . . . . .
H4B H 0.4593 0.3401 0.4793 0.057 Uiso 1 1 calc R U . . .
C1 C 1.2544(3) 0.6227(3) 0.3461(3) 0.0481(14) Uani 1 1 d . . . . .
C2 C 1.1917(3) 0.6043(3) 0.3622(3) 0.0487(14) Uani 1 1 d . . . . .
H2A H 1.1847 0.6328 0.3900 0.058 Uiso 1 1 calc R U . . .
C3 C 1.1395(3) 0.5437(3) 0.3368(3) 0.0462(13) Uani 1 1 d . . . . .
C4 C 1.1538(3) 0.5050(3) 0.2959(3) 0.0478(14) Uani 1 1 d . . . . .
H4A H 1.1201 0.4628 0.2777 0.057 Uiso 1 1 calc R U . . .
C5 C 1.2171(3) 0.5282(3) 0.2819(3) 0.0473(14) Uani 1 1 d . . . . .
C6 C 1.2326(3) 0.4897(3) 0.2358(3) 0.0488(14) Uani 1 1 d . . . . .
H6A H 1.2375 0.5130 0.2067 0.059 Uiso 1 1 calc R U . . .
H6B H 1.2808 0.4822 0.2523 0.059 Uiso 1 1 calc R U . . .
C7 C 1.1797(4) 0.3946(3) 0.1636(3) 0.0610(17) Uani 1 1 d . . . . .
H7A H 1.1466 0.3502 0.1553 0.073 Uiso 1 1 calc R U . . .
H7B H 1.2326 0.3953 0.1740 0.073 Uiso 1 1 calc R U . . .
C8 C 1.1598(4) 0.4168(3) 0.1108(3) 0.0536(15) Uani 1 1 d . . . . .
C9 C 1.2029(4) 0.4204(3) 0.0763(4) 0.0658(19) Uani 1 1 d . . . . .
H9A H 1.2478 0.4102 0.0872 0.079 Uiso 1 1 calc R U . . .
C10 C 1.1820(5) 0.4385(3) 0.0261(3) 0.0667(19) Uani 1 1 d . . . . .
H10A H 1.2125 0.4404 0.0031 0.080 Uiso 1 1 calc R U . . .
C11 C 1.1161(4) 0.4541(3) 0.0091(3) 0.0590(16) Uani 1 1 d . . . . .
C12 C 1.0736(4) 0.4505(3) 0.0433(3) 0.0614(17) Uani 1 1 d . . . . .
H12A H 1.0284 0.4604 0.0324 0.074 Uiso 1 1 calc R U . . .
C13 C 1.0950(4) 0.4329(3) 0.0932(3) 0.0615(18) Uani 1 1 d . . . . .
H13A H 1.0647 0.4317 0.1163 0.074 Uiso 1 1 calc R U . . .
C14 C 1.0948(5) 0.4758(3) -0.0448(3) 0.0675(19) Uani 1 1 d . . . . .
H14A H 1.1233 0.4647 -0.0688 0.081 Uiso 1 1 calc R U . . .
H14B H 1.0401 0.4546 -0.0670 0.081 Uiso 1 1 calc R U . . .
C15 C 1.1087(4) 0.5672(3) -0.0765(3) 0.0578(16) Uani 1 1 d . . . . .
H15A H 1.0580 0.5465 -0.1066 0.069 Uiso 1 1 calc R U . . .
H15B H 1.1467 0.5597 -0.0925 0.069 Uiso 1 1 calc R U . . .
C16 C 1.1242(4) 0.6363(3) -0.0577(3) 0.0602(16) Uani 1 1 d . . . . .
H16A H 1.1240 0.6553 -0.0901 0.072 Uiso 1 1 calc R U . . .
H16B H 1.0843 0.6438 -0.0441 0.072 Uiso 1 1 calc R U . . .
C17 C 1.2221(5) 0.7320(3) -0.0014(3) 0.0618(17) Uani 1 1 d . . . . .
H17A H 1.1847 0.7483 0.0088 0.074 Uiso 1 1 calc R U . . .
H17B H 1.2270 0.7445 -0.0360 0.074 Uiso 1 1 calc R U . . .
C18 C 1.2959(4) 0.7604(3) 0.0457(3) 0.0612(17) Uani 1 1 d . . . . .
H18A H 1.3303 0.7376 0.0396 0.073 Uiso 1 1 calc R U . . .
H18B H 1.3192 0.8052 0.0465 0.073 Uiso 1 1 calc R U . . .
C19 C 1.3551(4) 0.7847(4) 0.1440(4) 0.074(2) Uani 1 1 d . . . . .
H19A H 1.3787 0.8290 0.1439 0.088 Uiso 1 1 calc R U . . .
H19B H 1.3898 0.7617 0.1395 0.088 Uiso 1 1 calc R U . . .
C20 C 1.3443(4) 0.7837(3) 0.2010(3) 0.0573(16) Uani 1 1 d . . . . .
C21 C 1.2742(5) 0.7549(3) 0.2026(3) 0.0648(18) Uani 1 1 d . . . . .
H21A H 1.2320 0.7345 0.1681 0.078 Uiso 1 1 calc R U . . .
C22 C 1.2650(4) 0.7556(3) 0.2548(3) 0.0612(17) Uani 1 1 d . . . . .
H22A H 1.2166 0.7351 0.2560 0.073 Uiso 1 1 calc R U . . .
C23 C 1.3268(4) 0.7863(3) 0.3053(3) 0.0581(16) Uani 1 1 d . . . . .
C24 C 1.3971(4) 0.8147(4) 0.3031(3) 0.0640(17) Uani 1 1 d . . . . .
H24A H 1.4395 0.8351 0.3374 0.077 Uiso 1 1 calc R U . . .
C25 C 1.4061(4) 0.8137(4) 0.2505(4) 0.0677(19) Uani 1 1 d . . . . .
H25A H 1.4545 0.8334 0.2489 0.081 Uiso 1 1 calc R U . . .
C26 C 1.3149(4) 0.7919(3) 0.3617(3) 0.0581(16) Uani 1 1 d . . . . .
H26A H 1.3648 0.8080 0.3929 0.070 Uiso 1 1 calc R U . . .
H26B H 1.2893 0.8232 0.3661 0.070 Uiso 1 1 calc R U . . .
C27 C 1.3110(4) 0.6893(3) 0.3716(3) 0.0543(15) Uani 1 1 d . . . . .
H27A H 1.3400 0.6949 0.4122 0.065 Uiso 1 1 calc R U . . .
H27B H 1.3470 0.6971 0.3512 0.065 Uiso 1 1 calc R U . . .
C28 C 1.0701(3) 0.5214(3) 0.3509(3) 0.0522(15) Uani 1 1 d . . . . .
C29 C 1.0032(4) 0.4784(3) 0.3091(3) 0.0583(16) Uani 1 1 d . . . . .
H29A H 1.0025 0.4625 0.2720 0.070 Uiso 1 1 calc R U . . .
C30 C 0.9389(4) 0.4593(3) 0.3216(3) 0.0528(15) Uani 1 1 d . . . . .
H30A H 0.8934 0.4303 0.2931 0.063 Uiso 1 1 calc R U . . .
C31 C 0.9403(3) 0.4816(3) 0.3742(3) 0.0495(14) Uani 1 1 d . . . . .
C32 C 1.0664(4) 0.5416(3) 0.4026(3) 0.0557(16) Uani 1 1 d . . . . .
H32A H 1.1112 0.5712 0.4314 0.067 Uiso 1 1 calc R U . . .
C33 C 0.8709(3) 0.4618(3) 0.3887(3) 0.0487(14) Uani 1 1 d . . . . .
C34 C 0.8737(3) 0.4755(3) 0.4434(3) 0.0501(14) Uani 1 1 d . . . . .
H34A H 0.9207 0.4983 0.4735 0.060 Uiso 1 1 calc R U . . .
C35 C 0.8081(4) 0.4564(3) 0.4551(3) 0.0542(15) Uani 1 1 d . . . . .
H35A H 0.8100 0.4659 0.4933 0.065 Uiso 1 1 calc R U . . .
C36 C 0.7386(3) 0.4231(3) 0.4108(3) 0.0502(14) Uani 1 1 d . . . . .
C37 C 0.7410(4) 0.4113(4) 0.3562(3) 0.0593(16) Uani 1 1 d . . . . .
H37A H 0.6947 0.3888 0.3253 0.071 Uiso 1 1 calc R U . . .
C38 C 0.6667(3) 0.4001(3) 0.4209(3) 0.0478(13) Uani 1 1 d . . . . .
C39 C 0.6004(4) 0.4012(3) 0.3833(3) 0.0524(15) Uani 1 1 d . . . . .
H39A H 0.6019 0.4182 0.3517 0.063 Uiso 1 1 calc R U . . .
C40 C 0.5321(4) 0.3784(3) 0.3906(3) 0.0526(15) Uani 1 1 d . . . . .
H40A H 0.4874 0.3804 0.3647 0.063 Uiso 1 1 calc R U . . .
C41 C 0.5289(4) 0.3524(3) 0.4360(3) 0.0492(14) Uani 1 1 d . . . . .
C42 C 0.5945(4) 0.3512(3) 0.4736(3) 0.0540(15) Uani 1 1 d . . . . .
H42A H 0.5928 0.3338 0.5049 0.065 Uiso 1 1 calc R U . . .
C43 C 0.6632(3) 0.3751(3) 0.4664(3) 0.0500(14) Uani 1 1 d . . . . .
H43A H 0.7081 0.3742 0.4930 0.060 Uiso 1 1 calc R U . . .
C44 C 0.3897(3) 0.2945(3) 0.4028(3) 0.0459(13) Uani 1 1 d . . . . .
N5 N 0.3927(3) 0.2593(2) 0.3550(2) 0.0495(12) Uani 1 1 d . . . . .
H5A H 0.4379 0.2618 0.3543 0.059 Uiso 1 1 calc R U . . .
C45 C 0.33009(16) 0.21957(16) 0.30718(13) 0.0461(13) Uani 1 1 d G . . . .
C46 C 0.25821(19) 0.22389(16) 0.29440(15) 0.0474(13) Uani 1 1 d G . . . .
H46A H 0.2489 0.2537 0.3196 0.057 Uiso 1 1 calc R U . . .
C47 C 0.19990(15) 0.18465(18) 0.24474(16) 0.0513(14) Uani 1 1 d G . . . .
C48 C 0.21347(18) 0.14110(17) 0.20785(13) 0.0532(15) Uani 1 1 d G . . . .
H48A H 0.1736 0.1143 0.1739 0.064 Uiso 1 1 calc R U . . .
C49 C 0.2854(2) 0.13679(16) 0.22062(15) 0.0525(14) Uani 1 1 d G . . . .
C50 C 0.34367(16) 0.17602(18) 0.27028(16) 0.0482(14) Uani 1 1 d G . . . .
H50A H 0.3928 0.1731 0.2790 0.058 Uiso 1 1 calc R U . . .
C51 C 0.1257(4) 0.1918(4) 0.2309(3) 0.0701(19) Uani 1 1 d D U . . .
F1 F 0.1232(3) 0.2415(3) 0.2611(3) 0.113(2) Uani 1 1 d D U . . .
F2 F 0.0746(3) 0.1434(3) 0.2357(4) 0.131(2) Uani 1 1 d D U . . .
F3 F 0.0954(4) 0.1922(4) 0.1773(3) 0.125(2) Uani 1 1 d D U . . .
C52 C 0.3005(4) 0.0902(3) 0.1821(4) 0.0637(17) Uani 1 1 d . U . . .
F4 F 0.2412(3) 0.0355(2) 0.1584(3) 0.0953(16) Uani 1 1 d . U . . .
F5 F 0.3115(4) 0.1098(3) 0.1382(2) 0.0924(15) Uani 1 1 d . U . . .
F6 F 0.3579(4) 0.0740(3) 0.2067(3) 0.1079(19) Uani 1 1 d . U . . .
O7 O 1.1684(3) 0.8882(3) -0.1168(2) 0.0817(17) Uani 1 1 d . . . . .
O8 O 1.2120(5) 1.1430(6) -0.2206(7) 0.208(6) Uani 1 1 d . U . . .
O9 O 1.3661(4) 1.1863(5) -0.1668(4) 0.116(3) Uani 1 1 d . . . . .
O10 O 1.4846(4) 1.2304(4) -0.0561(3) 0.099(2) Uani 1 1 d . . . . .
O11 O 1.4437(3) 1.0280(2) 0.1138(2) 0.0621(12) Uani 1 1 d . . . . .
O12 O 1.1238(2) 0.8406(2) 0.6082(2) 0.0567(11) Uani 1 1 d . . . . .
N6 N 1.2907(3) 0.9182(3) -0.0088(2) 0.0532(13) Uani 1 1 d . . . . .
N7 N 1.1013(3) 0.8405(3) 0.1562(2) 0.0579(14) Uani 1 1 d . . . . .
N8 N 1.1703(3) 0.8533(3) 0.3062(2) 0.0581(13) Uani 1 1 d . . . . .
N9 N 1.0027(3) 0.8000(3) 0.5437(2) 0.0516(12) Uani 1 1 d . . . . .
H9B H 0.9550 0.7848 0.5406 0.062 Uiso 1 1 calc R U . . .
C53 C 1.3327(4) 0.9480(3) 0.0460(3) 0.0485(13) Uani 1 1 d . . . . .
C54 C 1.3065(3) 0.9391(3) 0.0903(3) 0.0450(13) Uani 1 1 d . . . . .
H54A H 1.3381 0.9614 0.1285 0.054 Uiso 1 1 calc R U . . .
C55 C 1.2337(4) 0.8972(3) 0.0786(3) 0.0463(13) Uani 1 1 d . . . . .
C56 C 1.1900(4) 0.8680(3) 0.0216(3) 0.0510(14) Uani 1 1 d . . . . .
H56A H 1.1394 0.8403 0.0112 0.061 Uiso 1 1 calc R U . . .
C57 C 1.2204(4) 0.8793(3) -0.0204(3) 0.0541(15) Uani 1 1 d . . . . .
C58 C 1.1759(5) 0.8470(4) -0.0828(3) 0.072(2) Uani 1 1 d . . . . .
H58A H 1.2011 0.8192 -0.0968 0.087 Uiso 1 1 calc R U . . .
H58B H 1.1248 0.8198 -0.0869 0.087 Uiso 1 1 calc R U . . .
C59 C 1.1119(5) 0.9120(5) -0.1136(5) 0.099(3) Uani 1 1 d . . . . .
H59A H 1.1227 0.9338 -0.0736 0.119 Uiso 1 1 calc R U . . .
H59B H 1.0626 0.8771 -0.1274 0.119 Uiso 1 1 calc R U . . .
C60 C 1.1089(3) 0.9577(3) -0.1501(3) 0.105(4) Uani 1 1 d G . . . .
C61 C 1.1029(4) 0.9407(4) -0.2066(4) 0.129(5) Uani 1 1 d G . . . .
H61A H 1.0952 0.8982 -0.2242 0.155 Uiso 1 1 calc R U . . .
C62 C 1.1082(4) 0.9858(6) -0.2374(3) 0.177(9) Uani 1 1 d G U . . .
H62A H 1.1041 0.9741 -0.2761 0.212 Uiso 1 1 calc R U . . .
C63 C 1.1194(4) 1.0480(5) -0.2117(5) 0.209(6) Uani 1 1 d G U . . .
C64 C 1.1254(4) 1.0651(3) -0.1551(5) 0.199(11) Uani 1 1 d G . . . .
H64A H 1.1331 1.1076 -0.1375 0.239 Uiso 1 1 calc R U . . .
C65 C 1.1201(4) 1.0199(4) -0.1243(4) 0.123(5) Uani 1 1 d G . . . .
H65A H 1.1242 1.0316 -0.0857 0.148 Uiso 1 1 calc R U . . .
C66 C 1.1348(8) 1.1045(10) -0.2389(11) 0.221(6) Uani 1 1 d . U . . .
H66A H 1.1156 1.0876 -0.2808 0.265 Uiso 1 1 calc R U . . .
H66B H 1.1056 1.1312 -0.2299 0.265 Uiso 1 1 calc R U . . .
C67 C 1.2569(8) 1.1042(9) -0.2366(8) 0.178(9) Uani 1 1 d . . . . .
H67A H 1.2326 1.0799 -0.2771 0.214 Uiso 1 1 calc R U . . .
H67B H 1.2622 1.0744 -0.2126 0.214 Uiso 1 1 calc R U . . .
C68 C 1.3332(7) 1.1529(8) -0.2258(7) 0.137(6) Uani 1 1 d . . . . .
H68A H 1.3669 1.1317 -0.2362 0.164 Uiso 1 1 calc R U . . .
H68B H 1.3268 1.1829 -0.2495 0.164 Uiso 1 1 calc R U . . .
C69 C 1.4389(6) 1.2323(7) -0.1540(6) 0.122(5) Uani 1 1 d . . . . .
H69A H 1.4341 1.2619 -0.1782 0.147 Uiso 1 1 calc R U . . .
H69B H 1.4731 1.2107 -0.1629 0.147 Uiso 1 1 calc R U . . .
C70 C 1.4717(9) 1.2677(7) -0.0943(6) 0.129(5) Uani 1 1 d . . . . .
H70A H 1.5203 1.3007 -0.0879 0.155 Uiso 1 1 calc R U . . .
H70B H 1.4373 1.2893 -0.0859 0.155 Uiso 1 1 calc R U . . .
C71 C 1.5170(8) 1.2630(5) 0.0031(5) 0.107(4) Uani 1 1 d . . . . .
H71A H 1.4860 1.2875 0.0129 0.128 Uiso 1 1 calc R U . . .
H71B H 1.5688 1.2926 0.0123 0.128 Uiso 1 1 calc R U . . .
C72 C 1.5190(5) 1.2146(4) 0.0359(4) 0.078(2) Uani 1 1 d . . . . .
C73 C 1.4738(5) 1.2036(4) 0.0678(4) 0.082(2) Uani 1 1 d . . . . .
H73A H 1.4423 1.2282 0.0699 0.099 Uiso 1 1 calc R U . . .
C74 C 1.4734(5) 1.1578(5) 0.0971(4) 0.083(3) Uani 1 1 d . . . . .
H74A H 1.4415 1.1510 0.1188 0.099 Uiso 1 1 calc R U . . .
C75 C 1.5188(4) 1.1215(3) 0.0951(3) 0.0595(17) Uani 1 1 d . . . . .
C76 C 1.5649(4) 1.1324(4) 0.0629(3) 0.0654(18) Uani 1 1 d . . . . .
H76A H 1.5962 1.1077 0.0604 0.078 Uiso 1 1 calc R U . . .
C77 C 1.5653(5) 1.1787(4) 0.0347(4) 0.074(2) Uani 1 1 d . . . . .
H77A H 1.5982 1.1865 0.0138 0.089 Uiso 1 1 calc R U . . .
C78 C 1.5181(4) 1.0724(4) 0.1268(3) 0.070(2) Uani 1 1 d . . . . .
H78A H 1.5507 1.0491 0.1179 0.084 Uiso 1 1 calc R U . . .
H78B H 1.5401 1.0934 0.1682 0.084 Uiso 1 1 calc R U . . .
C79 C 1.4097(4) 0.9927(3) 0.0564(3) 0.0580(16) Uani 1 1 d . . . . .
H79A H 1.4414 0.9687 0.0471 0.070 Uiso 1 1 calc R U . . .
H79B H 1.4057 1.0217 0.0315 0.070 Uiso 1 1 calc R U . . .
C80 C 1.2063(4) 0.8833(3) 0.1255(3) 0.0496(14) Uani 1 1 d . . . . .
C81 C 1.2550(4) 0.8977(3) 0.1811(3) 0.0541(15) Uani 1 1 d . . . . .
H81A H 1.3078 0.9176 0.1904 0.065 Uiso 1 1 calc R U . . .
C82 C 1.2276(4) 0.8835(3) 0.2233(3) 0.0557(15) Uani 1 1 d . . . . .
H82A H 1.2612 0.8929 0.2614 0.067 Uiso 1 1 calc R U . . .
C83 C 1.1499(4) 0.8552(3) 0.2093(3) 0.0490(14) Uani 1 1 d . . . . .
C84 C 1.1299(4) 0.8561(3) 0.1160(3) 0.0575(16) Uani 1 1 d . . . . .
H84A H 1.0951 0.8479 0.0785 0.069 Uiso 1 1 calc R U . . .
C85 C 1.1185(4) 0.8410(3) 0.2541(3) 0.0489(14) Uani 1 1 d . . . . .
C86 C 1.0422(4) 0.8184(3) 0.2437(3) 0.0511(14) Uani 1 1 d . . . . .
H86A H 1.0067 0.8091 0.2063 0.061 Uiso 1 1 calc R U . . .
C87 C 1.0176(4) 0.8094(3) 0.2885(3) 0.0550(15) Uani 1 1 d . . . . .
H87A H 0.9649 0.7936 0.2816 0.066 Uiso 1 1 calc R U . . .
C88 C 1.0686(3) 0.8231(3) 0.3427(3) 0.0496(14) Uani 1 1 d . . . . .
C89 C 1.1450(4) 0.8443(4) 0.3480(3) 0.0578(16) Uani 1 1 d . . . . .
H89A H 1.1817 0.8528 0.3848 0.069 Uiso 1 1 calc R U . . .
C90 C 1.0485(4) 0.8184(3) 0.3942(3) 0.0519(15) Uani 1 1 d . . . . .
C91 C 0.9820(4) 0.7742(3) 0.3924(3) 0.0532(15) Uani 1 1 d . . . . .
H91A H 0.9467 0.7468 0.3569 0.064 Uiso 1 1 calc R U . . .
C92 C 0.9667(3) 0.7698(3) 0.4414(3) 0.0530(15) Uani 1 1 d . . . . .
H92A H 0.9210 0.7396 0.4392 0.064 Uiso 1 1 calc R U . . .
C93 C 1.0181(3) 0.8094(3) 0.4940(3) 0.0499(14) Uani 1 1 d . . . . .
C94 C 1.0830(4) 0.8561(3) 0.4968(3) 0.0514(14) Uani 1 1 d . . . . .
H94A H 1.1170 0.8848 0.5322 0.062 Uiso 1 1 calc R U . . .
C95 C 1.0971(4) 0.8600(3) 0.4469(3) 0.0523(15) Uani 1 1 d . . . . .
H95A H 1.1412 0.8919 0.4488 0.063 Uiso 1 1 calc R U . . .
C96 C 1.0569(3) 0.8132(3) 0.5958(3) 0.0465(13) Uani 1 1 d . . . . .
N10 N 1.0264(3) 0.7924(3) 0.6356(2) 0.0496(12) Uani 1 1 d . . . . .
H10B H 0.9787 0.7880 0.6294 0.060 Uiso 1 1 calc R U . . .
C97 C 1.06619(18) 0.77794(19) 0.68472(15) 0.0491(14) Uani 1 1 d G . . . .
C98 C 1.02221(14) 0.74341(19) 0.71069(15) 0.0469(13) Uani 1 1 d G . . . .
H98A H 0.9689 0.7339 0.6969 0.056 Uiso 1 1 calc R U . . .
C99 C 1.05618(18) 0.72285(18) 0.75677(15) 0.0489(13) Uani 1 1 d G . . . .
C100 C 1.13414(19) 0.7368(2) 0.77690(15) 0.0528(14) Uani 1 1 d G . . . .
H10C H 1.1574 0.7228 0.8084 0.063 Uiso 1 1 calc R U . . .
C101 C 1.17812(14) 0.7714(2) 0.75093(17) 0.0549(15) Uani 1 1 d G . . . .
C102 C 1.14415(18) 0.79192(19) 0.70485(17) 0.0512(14) Uani 1 1 d G . . . .
H10D H 1.1742 0.8155 0.6871 0.061 Uiso 1 1 calc R U . . .
C103 C 1.0103(3) 0.6873(3) 0.7857(3) 0.0528(14) Uani 1 1 d D U . . .
F7 F 1.0353(3) 0.6440(2) 0.8046(2) 0.0736(11) Uani 1 1 d D U . . .
F8 F 1.0066(3) 0.7247(2) 0.8302(2) 0.0780(12) Uani 1 1 d D U . . .
F9 F 0.9379(2) 0.6571(2) 0.75026(18) 0.0672(10) Uani 1 1 d D U . . .
C104 C 1.2592(4) 0.7818(4) 0.7706(3) 0.075(2) Uani 1 1 d D U . . .
F10 F 1.2918(3) 0.7992(4) 0.8257(3) 0.137(3) Uani 1 1 d D U . . .
F11 F 1.2740(3) 0.7300(3) 0.7533(3) 0.1024(17) Uani 1 1 d D U . . .
F12 F 1.2972(2) 0.8251(3) 0.7490(3) 0.0986(17) Uani 1 1 d D U . . .
O13 O 0.6846(3) 0.5364(3) 0.5416(2) 0.0684(13) Uani 1 1 d . . . . .
O14 O 0.5576(4) 0.6553(3) 0.7456(3) 0.0818(15) Uani 1 1 d . U . . .
O15 O 0.4904(3) 0.7504(3) 0.7292(3) 0.0838(17) Uani 1 1 d . . . . .
O16 O 0.4852(3) 0.8071(2) 0.6373(2) 0.0673(13) Uani 1 1 d . . . . .
O17 O 0.5406(3) 0.7267(3) 0.3858(2) 0.0655(13) Uani 1 1 d . . . . .
O18 O 1.2570(2) 0.5874(2) 0.15306(19) 0.0505(10) Uani 1 1 d . . . . .
N11 N 0.5713(3) 0.6071(2) 0.4567(2) 0.0449(11) Uani 1 1 d . . . . .
N12 N 0.8413(3) 0.6021(3) 0.3621(3) 0.0642(15) Uani 1 1 d . . . . .
N13 N 0.8508(5) 0.6159(5) 0.2243(3) 0.105(3) Uani 1 1 d . . . . .
N14 N 1.1702(3) 0.6201(2) 0.0963(2) 0.0484(12) Uani 1 1 d . . . . .
H14C H 1.1575 0.6304 0.0639 0.058 Uiso 1 1 calc R U . . .
C105 C 0.5725(3) 0.6378(3) 0.4165(3) 0.0521(15) Uani 1 1 d . . . . .
C106 C 0.6186(4) 0.6351(4) 0.3849(3) 0.068(2) Uani 1 1 d . . . . .
H10E H 0.6184 0.6573 0.3564 0.081 Uiso 1 1 calc R U . . .
C107 C 0.6663(4) 0.5982(4) 0.3959(3) 0.0639(18) Uani 1 1 d . . . . .
C108 C 0.6645(3) 0.5671(3) 0.4379(3) 0.0542(15) Uani 1 1 d . . . . .
H10F H 0.6955 0.5420 0.4463 0.065 Uiso 1 1 calc R U . . .
C109 C 0.6169(3) 0.5729(3) 0.4677(3) 0.0501(14) Uani 1 1 d . . . . .
C110 C 0.6132(4) 0.5403(3) 0.5134(3) 0.0555(15) Uani 1 1 d . . . . .
H11B H 0.5975 0.5639 0.5412 0.067 Uiso 1 1 calc R U . . .
H11C H 0.5751 0.4972 0.4967 0.067 Uiso 1 1 calc R U . . .
C111 C 0.6831(5) 0.5032(4) 0.5846(4) 0.073(2) Uani 1 1 d . . . . .
H11D H 0.7328 0.4980 0.6004 0.088 Uiso 1 1 calc R U . . .
H11E H 0.6443 0.4605 0.5670 0.088 Uiso 1 1 calc R U . . .
C112 C 0.6658(4) 0.5368(3) 0.6324(3) 0.0567(16) Uani 1 1 d . . . . .
C113 C 0.7139(7) 0.5936(4) 0.6673(4) 0.091(3) Uani 1 1 d . . . . .
H11F H 0.7591 0.6119 0.6605 0.110 Uiso 1 1 calc R U . . .
C114 C 0.7032(10) 0.6245(5) 0.7087(5) 0.118(5) Uani 1 1 d . . . . .
H11G H 0.7419 0.6626 0.7329 0.141 Uiso 1 1 calc R U . . .
C115 C 0.6421(8) 0.6054(6) 0.7182(4) 0.098(3) Uani 1 1 d . U . . .
C116 C 0.5855(5) 0.5457(6) 0.6858(5) 0.095(3) Uani 1 1 d . U . . .
H11H H 0.5406 0.5303 0.6939 0.114 Uiso 1 1 calc R U . . .
C117 C 0.5989(4) 0.5097(4) 0.6403(4) 0.0693(19) Uani 1 1 d . U . . .
H11A H 0.5637 0.4696 0.6170 0.083 Uiso 1 1 calc R U . . .
C118 C 0.6279(8) 0.6420(6) 0.7666(5) 0.108(3) Uani 1 1 d . U . . .
H11K H 0.6247 0.6172 0.7949 0.130 Uiso 1 1 calc R U . . .
H11L H 0.6707 0.6823 0.7858 0.130 Uiso 1 1 calc R U . . .
C119 C 0.5396(8) 0.6903(6) 0.7858(5) 0.107(4) Uani 1 1 d . . . . .
H11M H 0.5839 0.7288 0.8083 0.128 Uiso 1 1 calc R U . . .
H11N H 0.5282 0.6651 0.8123 0.128 Uiso 1 1 calc R U . . .
C120 C 0.4767(6) 0.7083(5) 0.7608(5) 0.099(3) Uani 1 1 d . . . . .
H12C H 0.4336 0.6700 0.7361 0.119 Uiso 1 1 calc R U . . .
H12N H 0.4617 0.7275 0.7914 0.119 Uiso 1 1 calc R U . . .
C121 C 0.4271(5) 0.7652(5) 0.6983(5) 0.089(3) Uani 1 1 d . . . . .
H12D H 0.3986 0.7735 0.7232 0.107 Uiso 1 1 calc R U . . .
H12E H 0.3929 0.7288 0.6653 0.107 Uiso 1 1 calc R U . . .
C122 C 0.4523(5) 0.8207(4) 0.6782(4) 0.082(2) Uani 1 1 d . . . . .
H12F H 0.4087 0.8338 0.6611 0.098 Uiso 1 1 calc R U . . .
H12G H 0.4899 0.8561 0.7108 0.098 Uiso 1 1 calc R U . . .
C123 C 0.5127(5) 0.8615(4) 0.6193(4) 0.078(2) Uani 1 1 d . . . . .
H12H H 0.5561 0.8935 0.6513 0.094 Uiso 1 1 calc R U . . .
H12I H 0.4724 0.8801 0.6078 0.094 Uiso 1 1 calc R U . . .
C124 C 0.5370(4) 0.8448(3) 0.5704(4) 0.0654(19) Uani 1 1 d . . . . .
C125 C 0.6116(4) 0.8509(3) 0.5788(4) 0.0678(19) Uani 1 1 d . . . . .
H12J H 0.6490 0.8694 0.6159 0.081 Uiso 1 1 calc R U . . .
C126 C 0.6323(4) 0.8301(4) 0.5335(4) 0.068(2) Uani 1 1 d . . . . .
H12K H 0.6837 0.8340 0.5403 0.082 Uiso 1 1 calc R U . . .
C127 C 0.5795(4) 0.8038(3) 0.4783(4) 0.066(2) Uani 1 1 d . . . . .
C128 C 0.5043(4) 0.7989(3) 0.4696(4) 0.0654(18) Uani 1 1 d . . . . .
H12L H 0.4671 0.7818 0.4324 0.078 Uiso 1 1 calc R U . . .
C129 C 0.4840(4) 0.8190(3) 0.5153(4) 0.0655(19) Uani 1 1 d . . . . .
H12M H 0.4327 0.8152 0.5088 0.079 Uiso 1 1 calc R U . . .
C130 C 0.6004(4) 0.7777(4) 0.4286(4) 0.070(2) Uani 1 1 d . . . . .
H13C H 0.6172 0.8122 0.4112 0.084 Uiso 1 1 calc R U . . .
H13D H 0.6437 0.7633 0.4435 0.084 Uiso 1 1 calc R U . . .
C131 C 0.5174(4) 0.6732(4) 0.4055(3) 0.0606(17) Uani 1 1 d . . . . .
H13E H 0.4684 0.6438 0.3771 0.073 Uiso 1 1 calc R U . . .
H13F H 0.5088 0.6866 0.4413 0.073 Uiso 1 1 calc R U . . .
C132 C 0.7178(5) 0.5944(5) 0.3638(3) 0.078(2) Uani 1 1 d . . . . .
C133 C 0.6921(5) 0.5882(6) 0.3049(4) 0.095(3) Uani 1 1 d . . . . .
H13G H 0.6410 0.5834 0.2849 0.114 Uiso 1 1 calc R U . . .
C134 C 0.7419(5) 0.5893(5) 0.2764(4) 0.086(3) Uani 1 1 d . . . . .
H13H H 0.7246 0.5810 0.2361 0.103 Uiso 1 1 calc R U . . .
C135 C 0.8176(5) 0.6026(6) 0.3074(3) 0.085(3) Uani 1 1 d . . . . .
C136 C 0.7911(4) 0.5980(3) 0.3893(3) 0.0558(15) Uani 1 1 d . . . . .
H13I H 0.8076 0.5976 0.4283 0.067 Uiso 1 1 calc R U . . .
C137 C 0.8728(5) 0.6109(5) 0.2784(3) 0.074(2) Uani 1 1 d . . . . .
C138 C 0.9469(4) 0.6196(4) 0.3068(3) 0.0559(16) Uani 1 1 d . . . . .
H13J H 0.9635 0.6207 0.3461 0.067 Uiso 1 1 calc R U . . .
C139 C 0.9967(4) 0.6266(3) 0.2794(3) 0.0566(16) Uani 1 1 d . . . . .
H13K H 1.0473 0.6299 0.2993 0.068 Uiso 1 1 calc R U . . .
C140 C 0.9762(4) 0.6291(4) 0.2230(3) 0.0593(17) Uani 1 1 d . . . . .
C141 C 0.9014(5) 0.6236(6) 0.1968(4) 0.090(3) Uani 1 1 d . . . . .
H14D H 0.8847 0.6252 0.1582 0.107 Uiso 1 1 calc R U . . .
C142 C 1.0292(4) 0.6308(3) 0.1918(3) 0.0514(14) Uani 1 1 d . . . . .
C143 C 1.0725(4) 0.5922(3) 0.1986(3) 0.0534(15) Uani 1 1 d . . . . .
H14E H 1.0701 0.5677 0.2253 0.064 Uiso 1 1 calc R U . . .
C144 C 1.1191(3) 0.5878(3) 0.1679(3) 0.0511(14) Uani 1 1 d . . . . .
H14F H 1.1480 0.5606 0.1736 0.061 Uiso 1 1 calc R U . . .
C145 C 1.1238(3) 0.6231(3) 0.1288(3) 0.0462(13) Uani 1 1 d . . . . .
C146 C 1.0807(4) 0.6626(3) 0.1213(3) 0.0513(14) Uani 1 1 d . . . . .
H14G H 1.0838 0.6876 0.0950 0.062 Uiso 1 1 calc R U . . .
C147 C 1.0338(4) 0.6655(3) 0.1518(3) 0.0543(15) Uani 1 1 d . . . . .
H14H H 1.0038 0.6917 0.1455 0.065 Uiso 1 1 calc R U . . .
C148 C 1.2333(3) 0.6027(3) 0.1104(3) 0.0433(13) Uani 1 1 d . . . . .
N15 N 1.2674(3) 0.6072(3) 0.0701(2) 0.0504(12) Uani 1 1 d . . . . .
H15C H 1.2546 0.6296 0.0463 0.060 Uiso 1 1 calc R U . . .
C149 C 1.3202(4) 0.5794(3) 0.0642(3) 0.0920(19) Uani 1 1 d G U . . .
C150 C 1.3583(4) 0.5550(3) 0.1055(2) 0.099(2) Uani 1 1 d G U . . .
H15D H 1.3509 0.5588 0.1409 0.119 Uiso 1 1 calc R U . . .
C151 C 1.4074(4) 0.5249(4) 0.0948(3) 0.108(2) Uani 1 1 d G U . . .
C152 C 1.4183(5) 0.5193(4) 0.0430(3) 0.119(2) Uani 1 1 d G U . . .
H15E H 1.4518 0.4988 0.0357 0.143 Uiso 1 1 calc R U . . .
C153 C 1.3801(5) 0.5438(4) 0.0017(2) 0.120(2) Uani 1 1 d G U . . .
C154 C 1.3311(4) 0.5738(3) 0.0124(2) 0.104(2) Uani 1 1 d G U . . .
H15F H 1.3050 0.5905 -0.0158 0.125 Uiso 1 1 calc R U . . .
C155 C 1.3779(9) 0.5306(6) -0.0591(7) 0.159(4) Uani 1 1 d D U . . .
F13 F 1.4065(7) 0.5800(5) -0.0694(4) 0.202(4) Uani 1 1 d D U . . .
F14 F 1.3998(7) 0.4846(5) -0.0731(4) 0.175(3) Uani 1 1 d D U . . .
F15 F 1.3015(8) 0.5075(6) -0.1036(5) 0.214(4) Uani 1 1 d D U . . .
C156 C 1.4456(7) 0.4969(6) 0.1386(5) 0.163(4) Uani 1 1 d D U . . .
F16 F 1.4270(6) 0.5020(5) 0.1841(4) 0.169(3) Uani 1 1 d D U . . .
F17 F 1.5187(6) 0.5165(6) 0.1538(4) 0.190(4) Uani 1 1 d D U . . .
F18 F 1.4269(7) 0.4344(5) 0.1168(5) 0.197(4) Uani 1 1 d D U . . .
O20 O 0.9099(5) 0.8825(4) 0.5984(5) 0.132(4) Uani 1 1 d . . . . .
O21 O 0.8610(2) 0.7433(2) 0.5810(2) 0.0600(12) Uani 1 1 d . . . . .
O22 O 0.9325(3) 0.6615(2) 0.5472(2) 0.0651(12) Uani 1 1 d . . . . .
O23 O 1.3054(3) 0.8118(2) 0.5618(2) 0.0587(11) Uani 1 1 d . . . . .
O24 O 1.7316(3) 0.9421(3) 0.0091(3) 0.0723(14) Uani 1 1 d . . . . .
N16 N 1.2585(3) 0.9564(2) 0.5622(2) 0.0516(12) Uani 1 1 d . . . . .
N17 N 1.4702(3) 0.9530(3) 0.4107(3) 0.0591(14) Uani 1 1 d . . . . .
N18 N 1.4499(4) 0.9779(3) 0.2724(3) 0.0683(16) Uani 1 1 d . . . . .
N19 N 1.6865(4) 0.9785(3) 0.0738(3) 0.0697(17) Uani 1 1 d . . . . .
H19C H 1.6942 1.0139 0.0632 0.084 Uiso 1 1 calc R U . . .
C157 C 1.2887(3) 0.9117(3) 0.5490(3) 0.0478(13) Uani 1 1 d . . . . .
C158 C 1.3237(3) 0.9131(3) 0.5088(3) 0.0514(14) Uani 1 1 d . . . . .
H15G H 1.3448 0.8815 0.5007 0.062 Uiso 1 1 calc R U . . .
C159 C 1.3280(4) 0.9594(3) 0.4806(3) 0.0526(14) Uani 1 1 d . . . . .
C160 C 1.2962(4) 1.0059(3) 0.4945(3) 0.0579(16) Uani 1 1 d . . . . .
H16D H 1.2985 1.0395 0.4766 0.069 Uiso 1 1 calc R U . . .
C161 C 1.2620(4) 1.0012(3) 0.5346(3) 0.0585(16) Uani 1 1 d . . . . .
C162 C 1.2260(5) 1.0482(4) 0.5499(5) 0.0761(15) Uani 0.495(5) 1 d . U P A -1
H16C H 1.2065 1.0374 0.5801 0.091 Uiso 0.495(5) 1 calc R U P A -1
H16E H 1.2661 1.0904 0.5666 0.091 Uiso 0.495(5) 1 calc R U P A -1
O19 O 1.1707(7) 1.0531(5) 0.5090(6) 0.076(2) Uani 0.495(5) 1 d . U P A -1
C163 C 1.1234(11) 1.0865(8) 0.5251(9) 0.078(2) Uani 0.495(5) 1 d . U P A -1
H16F H 1.0954 1.0978 0.4913 0.094 Uiso 0.495(5) 1 calc R U P A -1
H16G H 1.1567 1.1264 0.5545 0.094 Uiso 0.495(5) 1 calc R U P A -1
C164 C 1.0686(11) 1.0510(8) 0.5471(10) 0.082(2) Uani 0.495(5) 1 d . U P A -1
C165 C 1.0268(12) 0.9845(9) 0.5220(10) 0.092(2) Uani 0.495(5) 1 d . U P A -1
H165 H 1.0378 0.9617 0.4927 0.110 Uiso 0.495(5) 1 calc R U P A -1
C166 C 0.9718(13) 0.9545(9) 0.5399(11) 0.097(2) Uani 0.495(5) 1 d . U P A -1
H166 H 0.9455 0.9105 0.5228 0.117 Uiso 0.495(5) 1 calc R U P A -1
C167 C 0.9523(13) 0.9833(9) 0.5807(11) 0.096(2) Uani 0.495(5) 1 d . U P A -1
C168 C 1.0039(6) 1.0478(4) 0.6140(5) 0.0916(15) Uani 0.495(5) 1 d . U P A -1
H168 H 1.0055 1.0671 0.6506 0.110 Uiso 0.495(5) 1 calc R U P A -1
C169 C 1.0497(13) 1.0776(9) 0.5869(10) 0.086(2) Uani 0.495(5) 1 d . U P A -1
H169 H 1.0693 1.1226 0.5989 0.103 Uiso 0.495(5) 1 calc R U P A -1
C170 C 0.9303(7) 0.9475(5) 0.6247(6) 0.1054(19) Uani 0.495(5) 1 d . U P A -1
H17C H 0.9738 0.9607 0.6610 0.126 Uiso 0.495(5) 1 calc R U P A -1
H17D H 0.8874 0.9565 0.6327 0.126 Uiso 0.495(5) 1 calc R U P A -1
C16A C 1.2260(5) 1.0482(4) 0.5499(5) 0.0761(15) Uani 0.505(5) 1 d . U P A 2
H16H H 1.2281 1.0774 0.5250 0.091 Uiso 0.505(5) 1 calc R U P A 2
H16I H 1.1721 1.0256 0.5428 0.091 Uiso 0.505(5) 1 calc R U P A 2
O19' O 1.2576(7) 1.0792(5) 0.6002(6) 0.073(2) Uani 0.505(5) 1 d . U P A 2
C16B C 1.2117(10) 1.1114(7) 0.6166(9) 0.079(2) Uani 0.505(5) 1 d . U P A 2
H16J H 1.1957 1.1345 0.5882 0.095 Uiso 0.505(5) 1 calc R U P A 2
H16K H 1.2420 1.1429 0.6537 0.095 Uiso 0.505(5) 1 calc R U P A 2
C16C C 1.1427(11) 1.0674(8) 0.6214(9) 0.082(2) Uani 0.505(5) 1 d . U P A 2
C16D C 1.1332(10) 1.0042(7) 0.6237(9) 0.079(2) Uani 0.505(5) 1 d . U P A 2
H16L H 1.1726 0.9875 0.6241 0.095 Uiso 0.505(5) 1 calc R U P A 2
C16E C 1.0664(11) 0.9675(8) 0.6255(10) 0.089(2) Uani 0.505(5) 1 d . U P A 2
H16M H 1.0600 0.9248 0.6261 0.106 Uiso 0.505(5) 1 calc R U P A 2
C16F C 1.0093(12) 0.9885(8) 0.6263(10) 0.091(2) Uani 0.505(5) 1 d . U P A 2
C16G C 1.0039(6) 1.0478(4) 0.6140(5) 0.0916(15) Uani 0.505(5) 1 d . U P A 2
H16N H 0.9588 1.0580 0.6044 0.110 Uiso 0.505(5) 1 calc R U P A 2
C16H C 1.0799(12) 1.0902(9) 0.6188(10) 0.086(2) Uani 0.505(5) 1 d . U P A 2
H16O H 1.0875 1.1335 0.6203 0.103 Uiso 0.505(5) 1 calc R U P A 2
C17A C 0.9303(7) 0.9475(5) 0.6247(6) 0.1054(19) Uani 0.505(5) 1 d . U P A 2
H17E H 0.9309 0.9524 0.6642 0.126 Uiso 0.505(5) 1 calc R U P A 2
H17F H 0.8914 0.9636 0.6039 0.126 Uiso 0.505(5) 1 calc R U P A 2
C171 C 0.8522(5) 0.8460(5) 0.6064(5) 0.090(3) Uani 1 1 d . . . . .
H17Q H 0.8134 0.8665 0.6030 0.108 Uiso 1 1 calc R U . . .
H17R H 0.8686 0.8407 0.6454 0.108 Uiso 1 1 calc R U . . .
C172 C 0.8178(4) 0.7823(4) 0.5644(4) 0.069(2) Uani 1 1 d . . . . .
H17G H 0.7653 0.7621 0.5623 0.083 Uiso 1 1 calc R U . . .
H17H H 0.8161 0.7871 0.5261 0.083 Uiso 1 1 calc R U . . .
C173 C 0.8202(4) 0.6804(4) 0.5494(3) 0.0663(19) Uani 1 1 d . . . . .
H17I H 0.8051 0.6777 0.5081 0.080 Uiso 1 1 calc R U . . .
H17J H 0.7737 0.6646 0.5582 0.080 Uiso 1 1 calc R U . . .
C174 C 0.8686(4) 0.6407(4) 0.5641(4) 0.069(2) Uani 1 1 d . . . . .
H17K H 0.8858 0.6449 0.6057 0.082 Uiso 1 1 calc R U . . .
H17L H 0.8391 0.5956 0.5442 0.082 Uiso 1 1 calc R U . . .
C175 C 0.9859(5) 0.6303(4) 0.5628(4) 0.071(2) Uani 1 1 d . . . . .
H17M H 0.9632 0.5852 0.5411 0.085 Uiso 1 1 calc R U . . .
H17N H 1.0002 0.6324 0.6039 0.085 Uiso 1 1 calc R U . . .
C176 C 1.0553(5) 0.6617(3) 0.5501(4) 0.0629(18) Uani 1 1 d . . . . .
C177 C 1.1266(5) 0.6818(3) 0.5900(3) 0.0628(18) Uani 1 1 d . . . . .
H17O H 1.1333 0.6736 0.6263 0.075 Uiso 1 1 calc R U . . .
C178 C 1.1896(4) 0.7141(3) 0.5788(3) 0.0623(17) Uani 1 1 d . . . . .
H17P H 1.2384 0.7277 0.6075 0.075 Uiso 1 1 calc R U . . .
C179 C 1.1822(5) 0.7264(3) 0.5268(3) 0.0602(17) Uani 1 1 d . . . . .
C180 C 1.1098(5) 0.7043(4) 0.4847(3) 0.0648(18) Uani 1 1 d . . . . .
H18D H 1.1031 0.7119 0.4483 0.078 Uiso 1 1 calc R U . . .
C181 C 1.0478(5) 0.6712(4) 0.4966(4) 0.0664(18) Uani 1 1 d . . . . .
H18E H 0.9992 0.6548 0.4674 0.080 Uiso 1 1 calc R U . . .
C182 C 1.2488(5) 0.7641(4) 0.5143(3) 0.0649(18) Uani 1 1 d . . . . .
H18F H 1.2718 0.7348 0.4996 0.078 Uiso 1 1 calc R U . . .
H18G H 1.2302 0.7841 0.4839 0.078 Uiso 1 1 calc R U . . .
C183 C 1.2815(4) 0.8625(3) 0.5812(3) 0.0519(14) Uani 1 1 d . . . . .
H18H H 1.3121 0.8827 0.6220 0.062 Uiso 1 1 calc R U . . .
H18I H 1.2280 0.8448 0.5778 0.062 Uiso 1 1 calc R U . . .
C184 C 1.3654(4) 0.9636(3) 0.4382(3) 0.0537(15) Uani 1 1 d . . . . .
C185 C 1.3366(4) 0.9810(3) 0.3885(3) 0.0604(17) Uani 1 1 d . . . . .
H18J H 1.2911 0.9904 0.3804 0.072 Uiso 1 1 calc R U . . .
C186 C 1.3757(4) 0.9843(3) 0.3512(3) 0.0607(17) Uani 1 1 d . . . . .
H18K H 1.3572 0.9962 0.3171 0.073 Uiso 1 1 calc R U . . .
C187 C 1.4417(4) 0.9703(3) 0.3635(3) 0.0584(16) Uani 1 1 d . . . . .
C188 C 1.4313(4) 0.9490(3) 0.4469(3) 0.0568(16) Uani 1 1 d . . . . .
H18L H 1.4501 0.9354 0.4799 0.068 Uiso 1 1 calc R U . . .
C189 C 1.4854(4) 0.9739(3) 0.3247(3) 0.0615(18) Uani 1 1 d . . . . .
C190 C 1.5576(4) 0.9719(4) 0.3412(3) 0.067(2) Uani 1 1 d . . . . .
H19D H 1.5813 0.9695 0.3787 0.081 Uiso 1 1 calc R U . . .
C191 C 1.5962(4) 0.9734(4) 0.3036(3) 0.071(2) Uani 1 1 d . . . . .
H19E H 1.6463 0.9725 0.3149 0.085 Uiso 1 1 calc R U . . .
C192 C 1.5601(4) 0.9762(4) 0.2494(3) 0.072(2) Uani 1 1 d . . . . .
C193 C 1.4867(4) 0.9792(4) 0.2360(3) 0.069(2) Uani 1 1 d . . . . .
H19F H 1.4620 0.9823 0.1990 0.082 Uiso 1 1 calc R U . . .
C194 C 1.5950(4) 0.9761(4) 0.2044(3) 0.073(2) Uani 1 1 d . . . . .
C195 C 1.5567(4) 0.9332(4) 0.1516(4) 0.073(2) Uani 1 1 d . . . . .
H19G H 1.5089 0.9026 0.1447 0.087 Uiso 1 1 calc R U . . .
C196 C 1.5859(4) 0.9335(4) 0.1089(3) 0.0678(19) Uani 1 1 d . . . . .
H19H H 1.5578 0.9040 0.0727 0.081 Uiso 1 1 calc R U . . .
C197 C 1.6562(4) 0.9769(4) 0.1182(3) 0.0654(18) Uani 1 1 d . . . . .
C198 C 1.6952(4) 1.0196(4) 0.1713(4) 0.072(2) Uani 1 1 d . . . . .
H19I H 1.7434 1.0498 0.1784 0.086 Uiso 1 1 calc R U . . .
C199 C 1.6653(5) 1.0192(4) 0.2137(4) 0.075(2) Uani 1 1 d . . . . .
H19J H 1.6932 1.0487 0.2499 0.090 Uiso 1 1 calc R U . . .
C200 C 1.7048(4) 0.9335(4) 0.0457(4) 0.0664(19) Uani 1 1 d . . . . .
N20 N 1.6911(4) 0.8779(3) 0.0620(3) 0.0772(19) Uani 1 1 d . . . . .
H20A H 1.6685 0.8742 0.0870 0.093 Uiso 1 1 calc R U . . .
C201 C 1.7109(4) 0.8272(3) 0.0410(4) 0.125(3) Uani 1 1 d G U . . .
C202 C 1.7166(4) 0.7847(4) 0.0742(3) 0.130(3) Uani 1 1 d G U . . .
H202 H 1.7079 0.7915 0.1091 0.156 Uiso 1 1 calc R U . . .
C203 C 1.7351(5) 0.7322(3) 0.0563(4) 0.140(3) Uani 1 1 d G U . . .
C204 C 1.7479(5) 0.7222(3) 0.0052(4) 0.136(3) Uani 1 1 d G U . . .
H204 H 1.7605 0.6864 -0.0070 0.163 Uiso 1 1 calc R U . . .
C205 C 1.7422(5) 0.7647(4) -0.0280(3) 0.137(3) Uani 1 1 d G U . . .
C206 C 1.7237(5) 0.8172(4) -0.0101(4) 0.133(3) Uani 1 1 d G U . . .
H206 H 1.7198 0.8462 -0.0328 0.160 Uiso 1 1 calc R U . . .
C207 C 1.7589(10) 0.7558(7) -0.0786(7) 0.180(5) Uani 1 1 d D U . . .
F19 F 1.7896(5) 0.7179(4) -0.0912(4) 0.143(3) Uani 1 1 d D U . . .
F20 F 1.7010(8) 0.7547(6) -0.1225(6) 0.221(5) Uani 1 1 d D U . . .
F21 F 1.7981(8) 0.8111(5) -0.0908(5) 0.192(4) Uani 1 1 d D U . . .
C208 C 1.7489(9) 0.6929(7) 0.0942(7) 0.173(4) Uani 1 1 d D U . . .
F22 F 1.7581(7) 0.6421(4) 0.0759(5) 0.193(3) Uani 1 1 d D U . . .
F23 F 1.7001(6) 0.6792(5) 0.1205(6) 0.189(3) Uani 1 1 d D U . . .
F24 F 1.8183(8) 0.7241(5) 0.1414(6) 0.219(4) Uani 1 1 d D U . . .
C209 C 1.9636(4) 0.7283(3) -0.0009(4) 0.112(3) Uani 1 1 d G U . . .
H209 H 1.9674 0.6873 -0.0056 0.135 Uiso 1 1 calc R U . . .
C210 C 1.9434(4) 0.7529(4) 0.0435(3) 0.110(3) Uani 1 1 d G U . . .
H210 H 1.9334 0.7287 0.0692 0.132 Uiso 1 1 calc R U . . .
C211 C 1.9379(5) 0.8129(4) 0.0504(3) 0.119(3) Uani 1 1 d G U . . .
H211 H 1.9241 0.8297 0.0808 0.143 Uiso 1 1 calc R U . . .
C212 C 1.9525(5) 0.8484(3) 0.0129(4) 0.119(3) Uani 1 1 d G U . . .
H212 H 1.9487 0.8894 0.0175 0.143 Uiso 1 1 calc R U . . .
C213 C 1.9727(5) 0.8238(4) -0.0316(3) 0.119(3) Uani 1 1 d G U . . .
H213 H 1.9827 0.8481 -0.0572 0.142 Uiso 1 1 calc R U . . .
C214 C 1.9783(4) 0.7638(5) -0.0384(3) 0.129(5) Uani 1 1 d G . . . .
H214 H 1.9921 0.7470 -0.0688 0.155 Uiso 1 1 calc R U . . .
N21 N 0.5448(6) 0.6618(7) 0.2442(5) 0.133(4) Uani 1 1 d D . . . .
C215 C 0.4898(6) 0.6611(5) 0.2502(4) 0.089(3) Uani 1 1 d D . . . .
C216 C 0.4188(5) 0.6595(4) 0.2566(4) 0.079(2) Uani 1 1 d D . . . .
H21B H 0.4281 0.6939 0.2892 0.119 Uiso 1 1 calc R U . . .
H21C H 0.3947 0.6188 0.2629 0.119 Uiso 1 1 calc R U . . .
H21D H 0.3853 0.6647 0.2219 0.119 Uiso 1 1 calc R U . . .
N22 N 0.0448(6) 0.0369(6) 0.0854(5) 0.125(3) Uani 1 1 d . . . . .
C217 C 0.0811(6) 0.0230(5) 0.0599(5) 0.094(3) Uani 1 1 d . . . . .
C218 C 0.1251(8) 0.0090(8) 0.0316(6) 0.142(6) Uani 1 1 d . . . . .
H21E H 0.1655 0.0478 0.0357 0.213 Uiso 1 1 calc R U . . .
H21F H 0.0944 -0.0103 -0.0088 0.213 Uiso 1 1 calc R U . . .
H21G H 0.1474 -0.0207 0.0474 0.213 Uiso 1 1 calc R U . . .
N23 N 0.2106(5) 0.0370(4) 0.3034(4) 0.089(2) Uani 1 1 d . . . . .
C219 C 0.1556(5) 0.0156(4) 0.2649(4) 0.070(2) Uani 1 1 d . . . . .
C220 C 0.0855(5) -0.0103(4) 0.2166(4) 0.082(2) Uani 1 1 d . . . . .
H22B H 0.0429 -0.0146 0.2300 0.123 Uiso 1 1 calc R U . . .
H22C H 0.0812 -0.0519 0.1956 0.123 Uiso 1 1 calc R U . . .
H22D H 0.0847 0.0182 0.1915 0.123 Uiso 1 1 calc R U . . .
N24 N 1.2324(8) 0.6511(8) -0.1375(7) 0.083(4) Uani 0.5 1 d . U P . .
C221 C 1.2521(12) 0.6240(12) -0.1638(8) 0.094(5) Uani 0.5 1 d . U P . .
C222 C 1.2795(13) 0.5861(13) -0.2005(8) 0.105(5) Uani 0.5 1 d . U P . .
H22E H 1.3293 0.6120 -0.1990 0.158 Uiso 0.5 1 calc R U P . .
H22F H 1.2437 0.5723 -0.2398 0.158 Uiso 0.5 1 calc R U P . .
H22G H 1.2836 0.5490 -0.1868 0.158 Uiso 0.5 1 calc R U P . .
N25 N 1.2344(12) 1.2487(10) 0.6233(10) 0.135(7) Uani 0.5 1 d D U P . .
C223 C 1.2340(12) 1.2569(10) 0.6675(11) 0.113(7) Uani 0.5 1 d D U P . .
C224 C 1.2427(10) 1.2669(9) 0.7272(10) 0.111(7) Uani 0.5 1 d D U P . .
H22H H 1.2198 1.2264 0.7344 0.167 Uiso 0.5 1 calc R U P . .
H22I H 1.2176 1.2964 0.7368 0.167 Uiso 0.5 1 calc R U P . .
H22J H 1.2967 1.2845 0.7508 0.167 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
C7 O1 C6 112.9(5) . .
C15 O2 C14 112.1(5) . .
C16 O3 C17 112.4(5) . .
C19 O4 C18 111.8(5) . .
C26 O5 C27 112.0(5) . .
C1 N1 C5 117.5(5) . .
C32 N2 C31 116.3(6) . .
C37 N3 C33 117.2(6) . .
C44 N4 C41 126.4(5) . .
N1 C1 C2 124.1(6) . .
N1 C1 C27 115.9(5) . .
C2 C1 C27 120.0(6) . .
C3 C2 C1 118.9(6) . .
C2 C3 C4 116.8(5) . .
C2 C3 C28 121.7(6) . .
C4 C3 C28 121.5(6) . .
C5 C4 C3 119.9(6) . .
N1 C5 C4 122.8(6) . .
N1 C5 C6 115.3(5) . .
C4 C5 C6 121.9(6) . .
O1 C6 C5 109.5(5) . .
O1 C7 C8 113.8(6) . .
C9 C8 C13 117.0(7) . .
C9 C8 C7 122.2(6) . .
C13 C8 C7 120.8(6) . .
C8 C9 C10 121.6(7) . .
C9 C10 C11 120.3(6) . .
C12 C11 C10 118.0(7) . .
C12 C11 C14 121.8(7) . .
C10 C11 C14 120.1(6) . .
C11 C12 C13 121.3(7) . .
C12 C13 C8 121.8(6) . .
O2 C14 C11 108.7(6) . .
O2 C15 C16 109.0(6) . .
O3 C16 C15 109.0(6) . .
O3 C17 C18 111.3(6) . .
O4 C18 C17 110.2(5) . .
O4 C19 C20 111.7(6) . .
C21 C20 C25 121.0(7) . .
C21 C20 C19 120.5(7) . .
C25 C20 C19 118.5(6) . .
C20 C21 C22 119.8(7) . .
C21 C22 C23 120.1(7) . .
C24 C23 C22 119.4(7) . .
C24 C23 C26 120.8(7) . .
C22 C23 C26 119.7(7) . .
C23 C24 C25 120.3(7) . .
C20 C25 C24 119.4(7) . .
O5 C26 C23 113.0(6) . .
O5 C27 C1 108.8(5) . .
C32 C28 C29 116.3(6) . .
C32 C28 C3 123.7(6) . .
C29 C28 C3 120.0(6) . .
C30 C29 C28 120.0(7) . .
C31 C30 C29 119.8(7) . .
C30 C31 N2 122.0(5) . .
C30 C31 C33 120.8(6) . .
N2 C31 C33 117.1(6) . .
N2 C32 C28 125.5(7) . .
C34 C33 N3 122.3(5) . .
C34 C33 C31 121.5(6) . .
N3 C33 C31 116.2(6) . .
C33 C34 C35 119.8(6) . .
C34 C35 C36 120.3(6) . .
C37 C36 C35 116.0(6) . .
C37 C36 C38 121.2(6) . .
C35 C36 C38 122.8(6) . .
N3 C37 C36 124.3(7) . .
C43 C38 C39 118.3(5) . .
C43 C38 C36 121.5(6) . .
C39 C38 C36 120.2(6) . .
C40 C39 C38 121.5(6) . .
C39 C40 C41 119.8(6) . .
C42 C41 C40 119.1(6) . .
C42 C41 N4 121.1(6) . .
C40 C41 N4 119.7(6) . .
C41 C42 C43 120.7(6) . .
C38 C43 C42 120.5(6) . .
O6 C44 N5 123.8(6) . .
O6 C44 N4 120.8(6) . .
N5 C44 N4 115.4(5) . .
C44 N5 C45 125.7(4) . .
C46 C45 C50 120.0 . .
C46 C45 N5 123.6(3) . .
C50 C45 N5 116.4(3) . .
C45 C46 C47 120.0 . .
C48 C47 C46 120.0 . .
C48 C47 C51 120.8(4) . .
C46 C47 C51 119.1(4) . .
C49 C48 C47 120.0 . .
C50 C49 C48 120.0 . .
C50 C49 C52 119.3(4) . .
C48 C49 C52 120.7(4) . .
C49 C50 C45 120.0 . .
F1 C51 F3 105.6(7) . .
F1 C51 F2 106.0(7) . .
F3 C51 F2 102.6(8) . .
F1 C51 C47 115.7(6) . .
F3 C51 C47 113.6(6) . .
F2 C51 C47 112.2(6) . .
F6 C52 F5 107.6(7) . .
F6 C52 F4 105.3(6) . .
F5 C52 F4 104.3(7) . .
F6 C52 C49 114.4(7) . .
F5 C52 C49 112.5(6) . .
F4 C52 C49 112.0(6) . .
C59 O7 C58 111.4(7) . .
C66 O8 C67 109.6(16) . .
C68 O9 C69 111.1(9) . .
C70 O10 C71 116.3(10) . .
C79 O11 C78 113.0(5) . .
C57 N6 C53 117.6(5) . .
C83 N7 C84 117.4(6) . .
C89 N8 C85 117.2(6) . .
C96 N9 C93 124.2(5) . .
N6 C53 C54 122.7(6) . .
N6 C53 C79 115.4(6) . .
C54 C53 C79 121.9(6) . .
C53 C54 C55 120.0(6) . .
C56 C55 C54 116.7(5) . .
C56 C55 C80 122.2(6) . .
C54 C55 C80 121.1(6) . .
C55 C56 C57 119.8(6) . .
N6 C57 C56 123.1(6) . .
N6 C57 C58 115.1(6) . .
C56 C57 C58 121.8(6) . .
O7 C58 C57 114.1(6) . .
O7 C59 C60 108.2(7) . .
C61 C60 C65 120.0 . .
C61 C60 C59 121.4(8) . .
C65 C60 C59 118.2(8) . .
C60 C61 C62 120.0 . .
C63 C62 C61 120.0 . .
C62 C63 C64 120.0 . .
C62 C63 C66 125.3(13) . .
C64 C63 C66 114.4(13) . .
C65 C64 C63 120.0 . .
C64 C65 C60 120.0 . .
O8 C66 C63 114.7(11) . .
O8 C67 C68 103.9(15) . .
O9 C68 C67 108.8(13) . .
O9 C69 C70 111.4(10) . .
O10 C70 C69 114.0(12) . .
O10 C71 C72 107.6(9) . .
C73 C72 C77 117.7(8) . .
C73 C72 C71 120.6(10) . .
C77 C72 C71 121.7(8) . .
C72 C73 C74 121.3(9) . .
C73 C74 C75 120.7(7) . .
C74 C75 C76 118.4(7) . .
C74 C75 C78 120.3(7) . .
C76 C75 C78 121.3(7) . .
C77 C76 C75 120.0(8) . .
C76 C77 C72 121.8(7) . .
O11 C78 C75 113.5(6) . .
O11 C79 C53 110.1(5) . .
C81 C80 C84 115.9(6) . .
C81 C80 C55 122.3(6) . .
C84 C80 C55 121.8(6) . .
C82 C81 C80 120.6(6) . .
C81 C82 C83 119.2(6) . .
N7 C83 C82 121.9(6) . .
N7 C83 C85 117.6(6) . .
C82 C83 C85 120.5(6) . .
N7 C84 C80 124.9(6) . .
N8 C85 C86 122.0(6) . .
N8 C85 C83 115.0(5) . .
C86 C85 C83 122.9(6) . .
C85 C86 C87 119.2(6) . .
C88 C87 C86 120.7(6) . .
C87 C88 C89 115.2(6) . .
C87 C88 C90 125.1(6) . .
C89 C88 C90 119.6(6) . .
N8 C89 C88 125.6(6) . .
C91 C90 C95 117.6(6) . .
C91 C90 C88 122.9(6) . .
C95 C90 C88 119.6(6) . .
C92 C91 C90 121.2(7) . .
C91 C92 C93 120.3(6) . .
C92 C93 C94 119.8(6) . .
C92 C93 N9 118.3(6) . .
C94 C93 N9 121.8(6) . .
C95 C94 C93 118.9(7) . .
C94 C95 C90 122.1(6) . .
O12 C96 N9 125.6(5) . .
O12 C96 N10 122.2(6) . .
N9 C96 N10 112.2(5) . .
C96 N10 C97 125.2(4) . .
C98 C97 C102 120.0 . .
C98 C97 N10 116.0(3) . .
C102 C97 N10 123.8(3) . .
C97 C98 C99 120.0 . .
C100 C99 C98 120.0 . .
C100 C99 C103 119.4(3) . .
C98 C99 C103 120.6(3) . .
C99 C100 C101 120.0 . .
C102 C101 C100 120.0 . .
C102 C101 C104 121.1(4) . .
C100 C101 C104 118.8(4) . .
C101 C102 C97 120.0 . .
F7 C103 F8 106.8(5) . .
F7 C103 F9 106.6(5) . .
F8 C103 F9 105.4(5) . .
F7 C103 C99 113.5(5) . .
F8 C103 C99 112.8(5) . .
F9 C103 C99 111.2(5) . .
F10 C104 F11 105.5(8) . .
F10 C104 F12 108.1(7) . .
F11 C104 F12 103.9(6) . .
F10 C104 C101 113.8(6) . .
F11 C104 C101 112.4(6) . .
F12 C104 C101 112.4(6) . .
C110 O13 C111 112.1(5) . .
C119 O14 C118 116.3(8) . .
C120 O15 C121 116.2(7) . .
C122 O16 C123 110.6(6) . .
C131 O17 C130 112.8(6) . .
C105 N11 C109 119.4(5) . .
C135 N12 C136 117.9(6) . .
C137 N13 C141 119.5(8) . .
C148 N14 C145 126.2(5) . .
N11 C105 C106 122.2(6) . .
N11 C105 C131 115.7(5) . .
C106 C105 C131 122.0(6) . .
C105 C106 C107 118.6(7) . .
C108 C107 C106 118.1(6) . .
C108 C107 C132 121.1(7) . .
C106 C107 C132 120.8(7) . .
C107 C108 C109 119.4(6) . .
N11 C109 C108 122.3(6) . .
N11 C109 C110 116.5(5) . .
C108 C109 C110 121.2(6) . .
O13 C110 C109 110.1(5) . .
O13 C111 C112 112.6(6) . .
C113 C112 C117 119.1(9) . .
C113 C112 C111 121.4(8) . .
C117 C112 C111 119.5(7) . .
C114 C113 C112 124.8(12) . .
C115 C114 C113 121.5(13) . .
C114 C115 C116 120.8(10) . .
C114 C115 C118 122.2(13) . .
C116 C115 C118 116.8(13) . .
C115 C116 C117 117.4(9) . .
C112 C117 C116 116.2(9) . .
O14 C118 C115 110.9(9) . .
O14 C119 C120 112.4(9) . .
O15 C120 C119 113.7(9) . .
O15 C121 C122 110.2(7) . .
O16 C122 C121 110.2(7) . .
O16 C123 C124 110.3(6) . .
C125 C124 C129 118.2(8) . .
C125 C124 C123 121.2(8) . .
C129 C124 C123 120.5(7) . .
C124 C125 C126 120.5(8) . .
C125 C126 C127 121.6(7) . .
C126 C127 C128 117.9(8) . .
C126 C127 C130 122.3(7) . .
C128 C127 C130 119.8(8) . .
C129 C128 C127 120.1(8) . .
C128 C129 C124 121.6(7) . .
O17 C130 C127 114.1(6) . .
O17 C131 C105 114.8(5) . .
C136 C132 C133 117.3(7) . .
C136 C132 C107 122.9(7) . .
C133 C132 C107 119.8(7) . .
C134 C133 C132 119.2(9) . .
C133 C134 C135 119.1(8) . .
N12 C135 C134 121.7(7) . .
N12 C135 C137 118.3(7) . .
C134 C135 C137 119.6(7) . .
N12 C136 C132 123.5(7) . .
N13 C137 C138 119.7(7) . .
N13 C137 C135 118.8(7) . .
C138 C137 C135 121.1(7) . .
C139 C138 C137 120.4(7) . .
C138 C139 C140 121.8(6) . .
C141 C140 C139 115.7(7) . .
C141 C140 C142 122.6(7) . .
C139 C140 C142 121.4(6) . .
N13 C141 C140 122.4(8) . .
C143 C142 C147 117.0(6) . .
C143 C142 C140 119.0(6) . .
C147 C142 C140 123.7(6) . .
C142 C143 C144 122.4(6) . .
C143 C144 C145 119.9(6) . .
C144 C145 C146 118.7(5) . .
C144 C145 N14 122.1(5) . .
C146 C145 N14 119.1(5) . .
C147 C146 C145 120.3(6) . .
C146 C147 C142 121.6(6) . .
O18 C148 N14 124.2(5) . .
O18 C148 N15 124.3(5) . .
N14 C148 N15 111.4(5) . .
C148 N15 C149 125.4(5) . .
N15 C149 C150 123.8(4) . .
N15 C149 C154 116.1(4) . .
C150 C149 C154 120.0 . .
C149 C150 C151 120.0 . .
C152 C151 C150 120.0 . .
C152 C151 C156 120.7(5) . .
C150 C151 C156 119.3(5) . .
C151 C152 C153 120.0 . .
C154 C153 C152 120.0 . .
C154 C153 C155 115.5(6) . .
C152 C153 C155 123.7(6) . .
C153 C154 C149 120.0 . .
F13 C155 F14 116.9(13) . .
F13 C155 F15 100.8(12) . .
F14 C155 F15 99.1(12) . .
F13 C155 C153 109.8(11) . .
F14 C155 C153 114.0(11) . .
F15 C155 C153 115.4(11) . .
F17 C156 F16 109.4(11) . .
F17 C156 F18 102.1(8) . .
F16 C156 F18 105.4(10) . .
F17 C156 C151 114.1(9) . .
F16 C156 C151 114.7(7) . .
F18 C156 C151 110.1(10) . .
C171 O20 C170 114.3(8) . .
C171 O20 C17A 114.3(8) . .
C173 O21 C172 109.9(6) . .
C175 O22 C174 114.0(6) . .
C182 O23 C183 113.6(5) . .
C161 N16 C157 117.9(6) . .
C187 N17 C188 117.4(6) . .
C193 N18 C189 117.7(7) . .
C200 N19 C197 129.1(7) . .
N16 C157 C158 121.5(6) . .
N16 C157 C183 114.7(5) . .
C158 C157 C183 123.9(6) . .
C159 C158 C157 120.8(6) . .
C158 C159 C160 117.5(6) . .
C158 C159 C184 123.0(6) . .
C160 C159 C184 119.5(6) . .
C161 C160 C159 118.5(6) . .
N16 C161 C160 123.9(6) . .
N16 C161 C16A 115.4(7) . .
C160 C161 C16A 120.7(7) . .
N16 C161 C162 115.4(7) . .
C160 C161 C162 120.7(7) . .
O19 C162 C161 117.6(9) . .
C162 O19 C163 118.0(14) . .
O19 C163 C164 115.0(13) . .
C169 C164 C165 115.2(17) . .
C169 C164 C163 123.0(17) . .
C165 C164 C163 121.6(17) . .
C166 C165 C164 120.1(19) . .
C167 C166 C165 124(2) . .
C166 C167 C168 116.3(17) . .
C166 C167 C170 119.9(17) . .
C168 C167 C170 106.6(17) . .
C169 C168 C167 113.7(15) . .
C164 C169 C168 127.2(18) . .
O20 C170 C167 105.4(11) . .
O19' C16A C161 112.2(9) . .
C16A O19' C16B 110.2(14) . .
O19' C16B C16C 112.6(13) . .
C16D C16C C16H 118.7(16) . .
C16D C16C C16B 123.8(14) . .
C16H C16C C16B 117.3(15) . .
C16E C16D C16C 118.7(15) . .
C16F C16E C16D 123.5(17) . .
C16E C16F C16G 124.6(16) . .
C16E C16F C17A 125.4(16) . .
C16G C16F C17A 108.3(14) . .
C16F C16G C16H 109.8(13) . .
C16C C16H C16G 122.4(15) . .
O20 C17A C16F 113.5(10) . .
O20 C171 C172 112.3(9) . .
O21 C172 C171 110.3(7) . .
O21 C173 C174 109.3(6) . .
O22 C174 C173 108.7(6) . .
O22 C175 C176 109.4(6) . .
C177 C176 C181 117.9(7) . .
C177 C176 C175 122.2(7) . .
C181 C176 C175 119.9(8) . .
C176 C177 C178 121.5(7) . .
C179 C178 C177 120.8(8) . .
C178 C179 C180 118.5(7) . .
C178 C179 C182 122.1(8) . .
C180 C179 C182 119.4(7) . .
C181 C180 C179 119.7(7) . .
C176 C181 C180 121.4(8) . .
O23 C182 C179 114.4(6) . .
O23 C183 C157 113.6(5) . .
C185 C184 C188 117.8(6) . .
C185 C184 C159 122.5(6) . .
C188 C184 C159 119.7(6) . .
C186 C185 C184 118.7(7) . .
C187 C186 C185 119.9(6) . .
N17 C187 C186 122.6(6) . .
N17 C187 C189 116.0(7) . .
C186 C187 C189 121.4(6) . .
N17 C188 C184 123.5(6) . .
N18 C189 C190 121.9(7) . .
N18 C189 C187 116.2(7) . .
C190 C189 C187 121.8(7) . .
C189 C190 C191 120.6(7) . .
C192 C191 C190 118.3(8) . .
C191 C192 C193 117.7(7) . .
C191 C192 C194 123.3(8) . .
C193 C192 C194 119.0(7) . .
N18 C193 C192 123.7(7) . .
C195 C194 C199 118.0(7) . .
C195 C194 C192 120.4(7) . .
C199 C194 C192 121.6(8) . .
C196 C195 C194 121.7(7) . .
C195 C196 C197 120.2(8) . .
C198 C197 C196 118.3(7) . .
C198 C197 N19 120.9(7) . .
C196 C197 N19 120.7(8) . .
C199 C198 C197 121.1(7) . .
C198 C199 C194 120.7(9) . .
O24 C200 N19 121.8(7) . .
O24 C200 N20 123.4(8) . .
N19 C200 N20 114.8(7) . .
C200 N20 C201 123.7(7) . .
C202 C201 C206 120.0 . .
C202 C201 N20 115.9(5) . .
C206 C201 N20 124.0(5) . .
C201 C202 C203 120.0 . .
C204 C203 C202 120.0 . .
C204 C203 C208 120.8(7) . .
C202 C203 C208 118.8(7) . .
C203 C204 C205 120.0 . .
C204 C205 C206 120.0 . .
C204 C205 C207 119.5(7) . .
C206 C205 C207 120.5(7) . .
C205 C206 C201 120.0 . .
F19 C207 F20 112.9(15) . .
F19 C207 C205 123.8(13) . .
F20 C207 C205 109.9(13) . .
F19 C207 F21 103.2(13) . .
F20 C207 F21 83.5(11) . .
C205 C207 F21 116.5(12) . .
F22 C208 F23 106.8(12) . .
F22 C208 C203 118.6(13) . .
F23 C208 C203 115.4(10) . .
F22 C208 F24 100.7(12) . .
F23 C208 F24 101.2(13) . .
C203 C208 F24 111.7(12) . .
C210 C209 C214 120.0 . .
C211 C210 C209 120.0 . .
C210 C211 C212 120.0 . .
C211 C212 C213 120.0 . .
C214 C213 C212 120.0 . .
C213 C214 C209 120.0 . .
N21 C215 C216 178.9(14) . .
N22 C217 C218 177.9(15) . .
N23 C219 C220 178.5(10) . .
N24 C221 C222 180(5) . .
N25 C223 C224 173(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C7 1.401(9) .
O1 C6 1.416(8) .
O2 C15 1.402(8) .
O2 C14 1.406(9) .
O3 C16 1.416(9) .
O3 C17 1.426(8) .
O4 C19 1.394(10) .
O4 C18 1.413(8) .
O5 C26 1.431(8) .
O5 C27 1.437(8) .
O6 C44 1.218(7) .
N1 C1 1.324(9) .
N1 C5 1.328(9) .
N2 C32 1.338(9) .
N2 C31 1.372(9) .
N3 C37 1.350(9) .
N3 C33 1.362(9) .
N4 C44 1.372(8) .
N4 C41 1.428(8) .
C1 C2 1.389(9) .
C1 C27 1.514(9) .
C2 C3 1.387(9) .
C3 C4 1.398(9) .
C3 C28 1.488(8) .
C4 C5 1.383(8) .
C5 C6 1.506(9) .
C7 C8 1.493(10) .
C8 C9 1.385(10) .
C8 C13 1.393(10) .
C9 C10 1.389(11) .
C10 C11 1.402(12) .
C11 C12 1.371(10) .
C11 C14 1.517(11) .
C12 C13 1.377(11) .
C15 C16 1.487(10) .
C17 C18 1.475(11) .
C19 C20 1.531(10) .
C20 C21 1.368(10) .
C20 C25 1.378(11) .
C21 C22 1.390(10) .
C22 C23 1.394(11) .
C23 C24 1.378(11) .
C23 C26 1.509(10) .
C24 C25 1.397(11) .
C28 C32 1.352(10) .
C28 C29 1.398(11) .
C29 C30 1.366(9) .
C30 C31 1.345(10) .
C31 C33 1.488(8) .
C33 C34 1.358(9) .
C34 C35 1.377(9) .
C35 C36 1.400(10) .
C36 C37 1.391(10) .
C36 C38 1.479(8) .
C38 C43 1.383(9) .
C38 C39 1.383(10) .
C39 C40 1.378(9) .
C40 C41 1.390(9) .
C41 C42 1.372(10) .
C42 C43 1.388(9) .
C44 N5 1.372(8) .
N5 C45 1.403(6) .
C45 C46 1.3900 .
C45 C50 1.3900 .
C46 C47 1.3900 .
C47 C48 1.3900 .
C47 C51 1.459(8) .
C48 C49 1.3900 .
C49 C50 1.3900 .
C49 C52 1.479(8) .
C51 F1 1.284(9) .
C51 F3 1.321(9) .
C51 F2 1.322(9) .
C52 F6 1.301(9) .
C52 F5 1.321(10) .
C52 F4 1.349(10) .
O7 C59 1.380(13) .
O7 C58 1.384(10) .
O8 C66 1.419(18) .
O8 C67 1.50(2) .
O9 C68 1.430(18) .
O9 C69 1.431(15) .
O10 C70 1.405(12) .
O10 C71 1.430(14) .
O11 C79 1.407(9) .
O11 C78 1.438(9) .
O12 C96 1.209(8) .
N6 C57 1.336(9) .
N6 C53 1.340(9) .
N7 C83 1.331(9) .
N7 C84 1.355(9) .
N8 C89 1.323(9) .
N8 C85 1.344(9) .
N9 C96 1.362(9) .
N9 C93 1.417(8) .
C53 C54 1.390(9) .
C53 C79 1.491(9) .
C54 C55 1.398(9) .
C55 C56 1.389(9) .
C55 C80 1.491(8) .
C56 C57 1.394(9) .
C57 C58 1.511(10) .
C59 C60 1.506(10) .
C60 C61 1.3900 .
C60 C65 1.3900 .
C61 C62 1.3900 .
C62 C63 1.3900 .
C63 C64 1.3900 .
C63 C66 1.557(13) .
C64 C65 1.3900 .
C67 C68 1.517(18) .
C69 C70 1.46(2) .
C71 C72 1.488(13) .
C72 C73 1.371(12) .
C72 C77 1.386(13) .
C73 C74 1.377(13) .
C74 C75 1.381(12) .
C75 C76 1.391(10) .
C75 C78 1.482(11) .
C76 C77 1.367(11) .
C80 C81 1.383(10) .
C80 C84 1.387(10) .
C81 C82 1.378(9) .
C82 C83 1.393(10) .
C83 C85 1.485(9) .
C85 C86 1.372(9) .
C86 C87 1.385(9) .
C87 C88 1.371(10) .
C88 C89 1.403(9) .
C88 C90 1.487(9) .
C90 C91 1.398(9) .
C90 C95 1.397(10) .
C91 C92 1.377(9) .
C92 C93 1.394(10) .
C93 C94 1.394(9) .
C94 C95 1.387(9) .
C96 N10 1.402(8) .
N10 C97 1.408(6) .
C97 C98 1.3900 .
C97 C102 1.3900 .
C98 C99 1.3900 .
C99 C100 1.3900 .
C99 C103 1.480(6) .
C100 C101 1.3900 .
C101 C102 1.3900 .
C101 C104 1.461(8) .
C103 F7 1.316(7) .
C103 F8 1.338(7) .
C103 F9 1.351(7) .
C104 F10 1.299(9) .
C104 F11 1.331(9) .
C104 F12 1.357(9) .
O13 C110 1.412(8) .
O13 C111 1.430(9) .
O14 C119 1.385(12) .
O14 C118 1.462(13) .
O15 C120 1.369(12) .
O15 C121 1.424(12) .
O16 C122 1.414(10) .
O16 C123 1.413(10) .
O17 C131 1.407(9) .
O17 C130 1.416(10) .
O18 C148 1.196(7) .
N11 C105 1.331(8) .
N11 C109 1.342(8) .
N12 C135 1.334(10) .
N12 C136 1.356(9) .
N13 C137 1.350(11) .
N13 C141 1.365(11) .
N14 C148 1.373(8) .
N14 C145 1.406(8) .
C105 C106 1.385(9) .
C105 C131 1.509(9) .
C106 C107 1.423(11) .
C107 C108 1.377(11) .
C107 C132 1.487(10) .
C108 C109 1.386(9) .
C109 C110 1.486(9) .
C111 C112 1.507(11) .
C112 C113 1.348(12) .
C112 C117 1.377(11) .
C113 C114 1.274(16) .
C114 C115 1.269(19) .
C115 C116 1.427(17) .
C115 C118 1.513(14) .
C116 C117 1.443(14) .
C119 C120 1.417(16) .
C121 C122 1.454(13) .
C123 C124 1.490(12) .
C124 C125 1.384(11) .
C124 C129 1.392(12) .
C125 C126 1.387(12) .
C126 C127 1.392(12) .
C127 C128 1.400(10) .
C127 C130 1.523(12) .
C128 C129 1.387(12) .
C132 C136 1.369(11) .
C132 C133 1.404(12) .
C133 C134 1.377(12) .
C134 C135 1.383(12) .
C135 C137 1.471(11) .
C137 C138 1.365(11) .
C138 C139 1.350(9) .
C139 C140 1.386(10) .
C140 C141 1.386(11) .
C140 C142 1.482(9) .
C142 C143 1.382(9) .
C142 C147 1.392(9) .
C143 C144 1.381(9) .
C144 C145 1.385(9) .
C145 C146 1.395(9) .
C146 C147 1.379(9) .
C148 N15 1.384(8) .
N15 C149 1.387(6) .
C149 C150 1.3900 .
C149 C154 1.3900 .
C150 C151 1.3900 .
C151 C152 1.3900 .
C151 C156 1.491(11) .
C152 C153 1.3900 .
C153 C154 1.3900 .
C153 C155 1.515(14) .
C155 F13 1.219(12) .
C155 F14 1.276(12) .
C155 F15 1.480(14) .
C156 F17 1.297(12) .
C156 F16 1.310(11) .
C156 F18 1.345(12) .
O20 C171 1.299(12) .
O20 C170 1.415(13) .
O20 C17A 1.415(13) .
O21 C173 1.402(9) .
O21 C172 1.419(9) .
O22 C175 1.424(10) .
O22 C174 1.431(9) .
O23 C182 1.414(10) .
O23 C183 1.432(8) .
O24 C200 1.215(9) .
N16 C161 1.327(9) .
N16 C157 1.360(8) .
N17 C187 1.339(9) .
N17 C188 1.357(9) .
N18 C193 1.331(10) .
N18 C189 1.341(10) .
N19 C200 1.348(11) .
N19 C197 1.425(10) .
C157 C158 1.391(9) .
C157 C183 1.492(9) .
C158 C159 1.365(9) .
C159 C160 1.419(10) .
C159 C184 1.476(10) .
C160 C161 1.381(10) .
C161 C16A 1.499(10) .
C161 C162 1.499(10) .
C162 O19 1.311(16) .
O19 C163 1.457(18) .
C163 C164 1.47(2) .
C164 C169 1.30(3) .
C164 C165 1.44(3) .
C165 C166 1.35(3) .
C166 C167 1.35(3) .
C167 C168 1.48(2) .
C167 C170 1.58(2) .
C168 C169 1.39(2) .
C16A O19' 1.234(16) .
O19' C16B 1.420(18) .
C16B C16C 1.50(2) .
C16C C16D 1.42(2) .
C16C C16H 1.45(3) .
C16D C16E 1.37(2) .
C16E C16F 1.34(3) .
C16F C16G 1.46(2) .
C16F C17A 1.56(2) .
C16G C16H 1.50(2) .
C171 C172 1.498(13) .
C173 C174 1.497(12) .
C175 C176 1.507(11) .
C176 C177 1.367(12) .
C176 C181 1.385(11) .
C177 C178 1.389(11) .
C178 C179 1.370(10) .
C179 C180 1.402(12) .
C179 C182 1.506(10) .
C180 C181 1.389(11) .
C184 C185 1.393(10) .
C184 C188 1.392(10) .
C185 C186 1.386(11) .
C186 C187 1.380(11) .
C187 C189 1.486(10) .
C189 C190 1.373(12) .
C190 C191 1.384(11) .
C191 C192 1.375(11) .
C192 C193 1.406(12) .
C192 C194 1.498(11) .
C194 C195 1.381(12) .
C194 C199 1.384(11) .
C195 C196 1.369(11) .
C196 C197 1.388(11) .
C197 C198 1.384(12) .
C198 C199 1.374(12) .
C200 N20 1.376(10) .
N20 C201 1.396(9) .
C201 C202 1.3900 .
C201 C206 1.3900 .
C202 C203 1.3900 .
C203 C204 1.3900 .
C203 C208 1.438(16) .
C204 C205 1.3900 .
C205 C206 1.3900 .
C205 C207 1.418(17) .
C207 F19 1.234(13) .
C207 F20 1.333(14) .
C207 F21 1.420(14) .
C208 F22 1.258(12) .
C208 F23 1.322(12) .
C208 F24 1.427(14) .
C209 C210 1.3900 .
C209 C214 1.3900 .
C210 C211 1.3900 .
C211 C212 1.3900 .
C212 C213 1.3900 .
C213 C214 1.3900 .
N21 C215 1.131(13) .
C215 C216 1.445(12) .
N22 C217 1.168(15) .
C217 C218 1.347(16) .
N23 C219 1.141(12) .
C219 C220 1.443(13) .
N24 C221 1.06(2) .
C221 C222 1.48(3) .
N25 C223 1.11(2) .
C223 C224 1.45(2) .
