#------------------------------------------------------------------------------
#$Date: 2019-11-17 06:15:26 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228360 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/15/7121549.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_7121549
loop_
_publ_author_name
'Wang, Cai-Yun'
'Wu, Guangcheng'
'Jiao, Tianyu'
'Shen, Libo'
'Ma, Ge'
'Pan, Yuanjiang'
'Li, Hao'
_publ_section_title
;
 Precursor control over the self-assembly of [2]catenanes via hydrazone
 condensation in water.
;
_journal_issue                   40
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5106
_journal_page_last               5109
_journal_paper_doi               10.1039/c8cc02599a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety
'16(F3 P0.5), 4(C42 H36 N6 O2), 12(C2 H3 N), 2(O)'
_chemical_formula_sum            'C192 H180 F48 N36 O10 P8'
_chemical_formula_weight         4311.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-01-16
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-01-30 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.457(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.3375(10)
_cell_length_b                   27.6556(8)
_cell_length_c                   43.5292(12)
_cell_measurement_reflns_used    9384
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.72
_cell_measurement_theta_min      3.748
_cell_volume                     39841(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      169.99
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            216258
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.003
_diffrn_reflns_theta_min         2.788
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1030 before and 0.0701 after correction. The Ratio of minimum to maximum transmission is 0.7621. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       block
_exptl_crystal_F_000             17728
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.384
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2661
_refine_ls_number_reflns         37789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1216P)²+128.0663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2274
_refine_ls_wR_factor_ref         0.2467
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26739
_reflns_number_total             37789
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc02599a2.cif
_cod_data_source_block           mjl18032_0m
_cod_depositor_comments
'Adding full bibliography for 7121548--7121549.cif.'
_cod_database_code               7121549
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.939
_shelx_estimated_absorpt_t_min   0.902
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C028(H02A,H02B), C029(H02D,H02E), C048(H04A,H04D), C04F(H04G,H04H), C057(H05A,
 H05B), C05J(H05I,H05J), C064(H06Q,H06S), C068(H06U,H06V), C06E(H06E,H06F),
 C06P(H06N,H06P), C06Y(H06A,H06B), C06Z(H06C,H06D), C071(H07A,H07B), C073(H07C,
 H07D), C074(H07E,H07F), C078(H07G,H07H)
2.b Aromatic/amide H refined with riding coordinates:
 N00T(H00T), N00W(H00W), N011(H011), N016(H016), N01D(H01D), N01I(H01I),
 N01L(H01L), N01V(H01V), C022(H022), C027(H027), C02B(H02C), C02D(H02F),
 C02E(H02G), C02F(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L),
 C02M(H02M), C02N(H02N), C02P(H02P), C02R(H02R), C02T(H02T), C02V(H02V),
 C02Y(H02Y), C030(H030), C031(H031), C032(H032), C034(H034), C038(H038),
 C039(H039), C03A(H03A), C03B(H03B), C03E(H03E), C03J(H03J), C03L(H03L),
 C03O(H03O), C03P(H03P), C03S(H03S), C03W(H03W), C03Y(H03Y), C040(H040),
 C041(H041), C042(H042), C043(H043), C044(H044), C045(H045), C046(H046),
 C049(H049), C04A(H04E), C04B(H04B), C04C(H04C), C04D(H04F), C04G(H04L),
 C04H(H04M), C04I(H04I), C04J(H04J), C04K(H04K), C04M(H04N), C04O(H04O),
 C04P(H04P), C04Q(H04Q), C04S(H04S), C04U(H04U), C04X(H04X), C04Y(H04Y),
 C04Z(H04Z), C050(H050), C051(H051), C052(H052), C053(H053), C056(H056),
 C058(H058), C05A(H05C), C05C(H05D), C05D(H05E), C05E(H05F), C05F(H05K),
 C05G(H05G), C05H(H05H), C05K(H05M), C05L(H05L), C05M(H05P), C05N(H05N),
 C05O(H05O), C05P(H05R), C05Q(H05Q), C05S(H05S), C05U(H05U), C05V(H05V),
 C05W(H05W), C05X(H05X), C05Y(H05Y), C062(H062), C065(H065), C067(H067),
 C069(H069), C06A(H06G), C06B(H06I), C06C(H06W), C06D(H06J), C06F(H06L),
 C06H(H06H), C06I(H06X), C06J(H06M), C06K(H06K), C06L(H06Y), C06M(H06Z),
 C06O(H06O), C06R(H06R), C06T(H06T), C06U(H06)
2.c Idealised Me refined as rotating group:
 C07E(H07R,H07S,H07T), C07N(H07O,H07P,H07Q), C07V(H07L,H07M,H07N), C07X(H07I,
 H07J,H07K), C07Y(H07U,H07V,H07W), C080(H08G,H08H,H08I), C081(H08J,H08K,H08L),
 C082(H08M,H08N,H08O), C083(H08D,H08E,H08F), C086(H08A,H08B,H08C), C087(H08S,
 H08T,H08U), C088(H08P,H08Q,H08R)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
P001 P 1.000000 0.54677(5) 0.750000 0.041 Uani 1 2 d S T P
P002 P 1.25077(3) 0.80289(4) 0.75197(3) 0.050 Uani 1 1 d . . .
P003 P 1.09785(3) 0.67568(4) 0.89666(3) 0.047 Uani 1 1 d . . .
P004 P 1.500000 0.56251(6) 0.750000 0.052 Uani 1 2 d S T P
P005 P 1.36865(3) 0.62852(4) 0.58739(3) 0.049 Uani 1 1 d . . .
P006 P 1.51722(3) 0.75020(4) 0.99534(2) 0.052 Uani 1 1 d . . .
P007 P 1.38139(3) 0.87645(4) 0.90906(3) 0.050 Uani 1 1 d . . .
P008 P 1.23475(4) 0.50402(5) 0.99940(3) 0.056 Uani 1 1 d . . .
P009 P 1.34627(3) 0.42304(4) 0.89658(3) 0.054 Uani 1 1 d . . .
F00A F 1.02484(7) 0.54682(10) 0.72356(6) 0.059 Uani 1 1 d . . .
F00B F 1.41408(7) 0.64521(9) 0.59369(6) 0.061 Uani 1 1 d . . .
F00C F 1.22329(7) 0.80512(12) 0.77638(6) 0.072 Uani 1 1 d . . .
F00D F 1.39158(8) 0.90500(11) 0.94204(6) 0.069 Uani 1 1 d . . .
F00E F 1.27843(7) 0.80045(12) 0.72772(7) 0.073 Uani 1 1 d . . .
O00F O 1.08484(8) 0.55123(10) 0.65143(6) 0.046 Uani 1 1 d . . .
F00G F 1.45910(7) 0.56208(12) 0.72194(6) 0.072 Uani 1 1 d . . .
O00H O 0.83617(8) 0.80185(10) 0.65629(6) 0.048 Uani 1 1 d . . .
O00I O 1.67363(8) 0.80439(10) 0.84470(6) 0.047 Uani 1 1 d . . .
O00J O 1.00323(9) 0.94727(11) 0.59370(6) 0.054 Uani 1 1 d . . .
N00K N 1.28386(8) 0.58361(10) 0.94206(6) 0.033 Uani 1 1 d . . .
O00L O 1.25742(9) 0.70757(11) 0.89795(7) 0.057 Uani 1 1 d . . .
N00M N 1.03335(8) 0.82804(10) 0.94718(6) 0.034 Uani 1 1 d . . .
F00N F 1.37874(8) 0.60296(11) 0.62122(6) 0.074 Uani 1 1 d . . .
O00O O 1.42391(8) 0.55157(10) 0.84091(6) 0.048 Uani 1 1 d . . .
F00P F 1.52404(10) 0.73250(12) 0.96245(7) 0.088 Uani 1 1 d . . .
F00Q F 1.10795(8) 0.73105(10) 0.90454(8) 0.075 Uani 1 1 d . . .
F00R F 1.37113(8) 0.84957(12) 0.87541(7) 0.080 Uani 1 1 d . . .
F00S F 1.06241(9) 0.67851(12) 0.91331(8) 0.082 Uani 1 1 d . . .
N00T N 1.10586(8) 0.55479(10) 0.70472(6) 0.033 Uani 1 1 d . . .
H00T H 1.080687 0.557756 0.705656 0.040 Uiso 1 1 calc R . .
F00U F 1.35840(9) 0.65603(13) 0.55427(7) 0.083 Uani 1 1 d . . .
F00V F 1.47430(8) 0.56264(15) 0.77527(7) 0.095 Uani 1 1 d . . .
N00W N 0.85811(8) 0.80369(11) 0.70929(6) 0.036 Uani 1 1 d . . .
H00W H 0.833301 0.809336 0.710406 0.043 Uiso 1 1 calc R . .
N00X N 1.13597(8) 0.55474(10) 0.73272(6) 0.033 Uani 1 1 d . . .
F00Y F 1.51115(9) 0.76704(12) 1.02852(6) 0.080 Uani 1 1 d . . .
F00Z F 1.06753(9) 0.69133(12) 0.86400(7) 0.084 Uani 1 1 d . . .
N010 N 0.88821(8) 0.80117(10) 0.73727(6) 0.034 Uani 1 1 d . . .
N011 N 1.64404(8) 0.80723(11) 0.79244(7) 0.036 Uani 1 1 d . . .
H011 H 1.667379 0.813724 0.788585 0.044 Uiso 1 1 calc R . .
F012 F 1.12857(9) 0.65994(11) 0.92905(7) 0.080 Uani 1 1 d . . .
F013 F 1.24012(10) 0.48815(13) 0.96598(7) 0.094 Uani 1 1 d . . .
F014 F 1.08686(10) 0.62093(10) 0.88794(7) 0.080 Uani 1 1 d . . .
N015 N 1.61021(8) 0.80327(10) 0.76713(7) 0.035 Uani 1 1 d . . .
N016 N 1.39416(8) 0.55457(11) 0.78872(7) 0.037 Uani 1 1 d . . .
H016 H 1.417031 0.563734 0.785023 0.045 Uiso 1 1 calc R . .
N017 N 1.05934(9) 0.93828(11) 0.67279(7) 0.038 Uani 1 1 d . . .
F018 F 1.22893(11) 0.52109(13) 1.03267(7) 0.091 Uani 1 1 d . . .
N019 N 1.30596(9) 0.69740(11) 0.66907(7) 0.039 Uani 1 1 d . . .
N01A N 1.42424(9) 0.79233(11) 0.56919(7) 0.040 Uani 1 1 d . . .
F01B F 1.35918(10) 0.67718(11) 0.60388(8) 0.082 Uani 1 1 d . . .
N01C N 1.36066(8) 0.54951(10) 0.76344(7) 0.034 Uani 1 1 d . . .
N01D N 1.04963(9) 0.93656(11) 0.64040(7) 0.041 Uani 1 1 d . . .
H01D H 1.068044 0.927972 0.630749 0.050 Uiso 1 1 calc R . .
F01E F 1.32752(10) 0.37027(10) 0.89171(8) 0.085 Uani 1 1 d . . .
F01F F 1.33650(8) 0.89281(12) 0.90283(8) 0.086 Uani 1 1 d . . .
N01G N 1.19101(9) 0.69181(11) 0.82257(7) 0.040 Uani 1 1 d . . .
F01H F 1.32286(8) 0.61275(14) 0.58147(7) 0.092 Uani 1 1 d . . .
N01I N 1.20601(9) 0.69506(12) 0.85494(7) 0.042 Uani 1 1 d . . .
H01I H 1.189425 0.691027 0.867047 0.051 Uiso 1 1 calc R . .
F01J F 1.13371(9) 0.67306(14) 0.88014(8) 0.093 Uani 1 1 d . . .
F01K F 1.500000 0.50558(17) 0.750000 0.093 Uani 1 2 d S T P
N01L N 1.29324(10) 0.69715(12) 0.63640(7) 0.044 Uani 1 1 d . . .
H01L H 1.310133 0.688444 0.625345 0.053 Uiso 1 1 calc R . .
N01M N 1.16213(9) 0.95914(12) 0.88967(7) 0.043 Uani 1 1 d . . .
N01N N 1.17693(9) 0.53656(11) 0.56476(7) 0.041 Uani 1 1 d . . .
N01O N 1.41806(9) 0.70495(12) 0.88448(7) 0.043 Uani 1 1 d . . .
N01P N 1.44680(10) 0.95000(11) 0.82911(7) 0.042 Uani 1 1 d . . .
N01Q N 1.03373(9) 0.64760(13) 0.61628(7) 0.047 Uani 1 1 d . . .
N01R N 1.28553(9) 0.90588(12) 0.62424(7) 0.044 Uani 1 1 d . . .
O01S O 1.24504(10) 0.70952(15) 0.59171(7) 0.076 Uani 1 1 d . . .
F01T F 1.36414(10) 0.47659(12) 0.90129(8) 0.092 Uani 1 1 d . . .
F01U F 1.28994(8) 0.80873(17) 0.78026(8) 0.109 Uani 1 1 d . . .
N01V N 1.46313(10) 0.95284(12) 0.86150(7) 0.048 Uani 1 1 d . . .
H01V H 1.447945 0.945616 0.874260 0.057 Uiso 1 1 calc R . .
F01W F 1.25481(11) 0.74674(12) 0.75612(9) 0.099 Uani 1 1 d . . .
O01X O 1.51405(10) 0.97008(16) 0.90345(7) 0.082 Uani 1 1 d . . .
F01Y F 1.37845(13) 0.58023(11) 0.57187(9) 0.105 Uani 1 1 d . . .
F01Z F 0.97117(11) 0.58670(15) 0.73072(8) 0.112 Uani 1 1 d . . .
F020 F 1.21208(8) 0.79553(19) 0.72387(7) 0.124 Uani 1 1 d . . .
F021 F 1.37835(12) 0.40623(13) 0.92727(8) 0.099 Uani 1 1 d . . .
C022 C 0.99752(11) 0.85028(13) 0.93988(8) 0.039 Uani 1 1 d . . .
H022 H 0.991684 0.873217 0.954281 0.046 Uiso 1 1 calc R . .
C023 C 0.92649(10) 0.83236(13) 0.66884(8) 0.036 Uani 1 1 d . . .
C024 C 1.20014(10) 0.56181(12) 0.85245(8) 0.034 Uani 1 1 d . . .
C025 C 1.09505(10) 0.87642(14) 0.96369(7) 0.037 Uani 1 1 d . . .
C026 C 1.34767(10) 0.62821(13) 0.95858(7) 0.037 Uani 1 1 d . . .
C027 C 1.24883(11) 0.60776(13) 0.93476(8) 0.038 Uani 1 1 d . . .
H027 H 1.243880 0.631223 0.949209 0.045 Uiso 1 1 calc R . .
C028 C 1.31745(10) 0.59844(14) 0.97009(8) 0.039 Uani 1 1 d . . .
H02A H 1.330831 0.569403 0.981462 0.047 Uiso 1 1 calc R . .
H02B H 1.306527 0.617702 0.985068 0.047 Uiso 1 1 calc R . .
C029 C 1.06637(10) 0.84438(14) 0.97518(8) 0.038 Uani 1 1 d . . .
H02D H 1.081062 0.815984 0.986458 0.046 Uiso 1 1 calc R . .
H02E H 1.054710 0.862418 0.990262 0.046 Uiso 1 1 calc R . .
F02A F 1.37588(11) 0.40971(18) 0.87657(9) 0.121 Uani 1 1 d . . .
C02B C 1.29050(10) 0.54828(13) 0.92264(8) 0.037 Uani 1 1 d . . .
H02C H 1.314579 0.529669 0.928853 0.044 Uiso 1 1 calc R . .
F02C F 1.500000 0.61910(17) 0.750000 0.109 Uani 1 2 d S T P
C02D C 1.51596(10) 0.78016(13) 0.68210(8) 0.038 Uani 1 1 d . . .
H02F H 1.491580 0.763927 0.682121 0.046 Uiso 1 1 calc R . .
C02E C 1.55751(11) 0.82136(13) 0.65395(9) 0.038 Uani 1 1 d . . .
H02G H 1.561618 0.834435 0.634870 0.046 Uiso 1 1 calc R . .
C02F C 1.26687(10) 0.52753(13) 0.67801(9) 0.038 Uani 1 1 d . . .
H02H H 1.242442 0.511284 0.677861 0.045 Uiso 1 1 calc R . .
F02G F 1.31403(11) 0.43994(14) 0.86516(10) 0.119 Uani 1 1 d . . .
F02H F 1.31513(11) 0.43742(14) 0.91494(11) 0.122 Uani 1 1 d . . .
C02I C 1.12325(10) 0.55773(12) 0.75777(8) 0.034 Uani 1 1 d . . .
H02I H 1.094993 0.559853 0.755413 0.041 Uiso 1 1 calc R . .
C02J C 1.21644(10) 0.55299(13) 0.82654(8) 0.037 Uani 1 1 d . . .
H02J H 1.244700 0.547982 0.830361 0.045 Uiso 1 1 calc R . .
C02K C 1.15841(10) 0.56823(13) 0.84634(8) 0.037 Uani 1 1 d . . .
H02K H 1.146770 0.574194 0.863476 0.045 Uiso 1 1 calc R . .
C02L C 1.19224(10) 0.55148(13) 0.79581(8) 0.037 Uani 1 1 d . . .
H02L H 1.203939 0.545983 0.778647 0.044 Uiso 1 1 calc R . .
C02M C 1.04159(11) 0.79387(13) 0.92764(8) 0.039 Uani 1 1 d . . .
H02M H 1.066398 0.776647 0.933762 0.046 Uiso 1 1 calc R . .
C02N C 1.30867(11) 0.56890(13) 0.65028(9) 0.039 Uani 1 1 d . . .
H02N H 1.312991 0.581818 0.631230 0.047 Uiso 1 1 calc R . .
C02O C 1.17339(10) 0.59175(13) 0.66573(8) 0.036 Uani 1 1 d . . .
C02P C 1.01453(10) 0.78395(13) 0.89921(8) 0.037 Uani 1 1 d . . .
H02P H 1.020591 0.759850 0.885629 0.044 Uiso 1 1 calc R . .
C02Q C 1.33061(10) 0.57575(12) 0.83048(8) 0.035 Uani 1 1 d . . .
C02R C 0.90936(11) 0.80980(14) 0.85101(8) 0.040 Uani 1 1 d . . .
H02R H 0.897375 0.814300 0.868116 0.048 Uiso 1 1 calc R . .
C02S C 1.29635(11) 0.86759(15) 0.57557(8) 0.043 Uani 1 1 d . . .
C02T C 1.34246(11) 0.67762(14) 0.95439(8) 0.041 Uani 1 1 d . . .
H02T H 1.320424 0.693183 0.959644 0.049 Uiso 1 1 calc R . .
C02U C 1.22734(10) 0.56620(12) 0.88477(8) 0.032 Uani 1 1 d . . .
C02V C 1.40920(11) 0.67730(13) 0.76606(9) 0.039 Uani 1 1 d . . .
H02V H 1.436388 0.669319 0.776611 0.047 Uiso 1 1 calc R . .
C02W C 1.58281(10) 0.84039(13) 0.83450(8) 0.037 Uani 1 1 d . . .
C02X C 1.29149(10) 0.66107(13) 0.84157(8) 0.037 Uani 1 1 d . . .
C02Y C 1.26307(10) 0.53893(13) 0.89419(8) 0.036 Uani 1 1 d . . .
H02Y H 1.268158 0.513983 0.880763 0.044 Uiso 1 1 calc R . .
C02Z C 1.04684(10) 0.60926(15) 0.56882(8) 0.044 Uani 1 1 d . . .
C030 C 0.96801(10) 0.79777(14) 0.83153(8) 0.039 Uani 1 1 d . . .
H030 H 0.996386 0.793598 0.835558 0.046 Uiso 1 1 calc R . .
C031 C 1.48321(11) 0.83076(14) 0.59958(9) 0.042 Uani 1 1 d . . .
H031 H 1.502164 0.856409 0.601779 0.051 Uiso 1 1 calc R . .
C032 C 1.30340(10) 0.60019(14) 0.80551(8) 0.038 Uani 1 1 d . . .
H032 H 1.298081 0.587942 0.784411 0.046 Uiso 1 1 calc R . .
C033 C 1.11309(11) 0.55044(12) 0.67534(8) 0.037 Uani 1 1 d . . .
C034 C 1.29640(10) 0.53239(12) 0.70630(9) 0.036 Uani 1 1 d . . .
H034 H 1.291846 0.520262 0.725463 0.044 Uiso 1 1 calc R . .
C035 C 0.86443(11) 0.79795(13) 0.67986(8) 0.038 Uani 1 1 d . . .
C036 C 1.38262(10) 0.68931(12) 0.78397(8) 0.037 Uani 1 1 d . . .
C037 C 1.12875(10) 0.93939(12) 0.78940(8) 0.037 Uani 1 1 d . . .
C038 C 0.94434(10) 0.79719(14) 0.80076(8) 0.039 Uani 1 1 d . . .
H038 H 0.956451 0.793182 0.783683 0.047 Uiso 1 1 calc R . .
C039 C 0.96914(10) 0.84046(13) 0.91197(8) 0.039 Uani 1 1 d . . .
H039 H 0.943273 0.855256 0.907653 0.047 Uiso 1 1 calc R . .
C03A C 1.21983(10) 0.59914(13) 0.90666(8) 0.038 Uani 1 1 d . . .
H03A H 1.194699 0.615686 0.902215 0.046 Uiso 1 1 calc R . .
C03B C 1.09092(11) 0.67490(14) 0.76957(9) 0.044 Uani 1 1 d . . .
H03B H 1.076534 0.672783 0.785383 0.052 Uiso 1 1 calc R . .
C03C C 0.95105(10) 0.80443(13) 0.85727(8) 0.036 Uani 1 1 d . . .
C03D C 1.24036(10) 0.54153(13) 0.61935(9) 0.038 Uani 1 1 d . . .
C03E C 1.61549(10) 0.81152(13) 0.73962(8) 0.037 Uani 1 1 d . . .
H03E H 1.641543 0.820638 0.738001 0.044 Uiso 1 1 calc R . .
F03F F 1.02944(13) 0.50881(17) 0.76932(10) 0.145 Uani 1 1 d . . .
C03G C 1.52103(10) 0.79904(12) 0.65324(8) 0.036 Uani 1 1 d . . .
C03H C 1.58256(10) 0.80729(12) 0.71074(8) 0.037 Uani 1 1 d . . .
C03I C 0.97793(10) 0.80900(12) 0.88991(8) 0.035 Uani 1 1 d . . .
C03J C 0.91869(10) 0.84571(13) 0.63692(8) 0.038 Uani 1 1 d . . .
H03J H 0.900942 0.826670 0.621022 0.045 Uiso 1 1 calc R . .
C03K C 1.40105(11) 0.68214(15) 0.93439(8) 0.042 Uani 1 1 d . . .
C03L C 1.40664(11) 0.63274(15) 0.93909(8) 0.044 Uani 1 1 d . . .
H03L H 1.428828 0.617306 0.933967 0.053 Uiso 1 1 calc R . .
C03M C 1.20678(11) 0.67784(14) 0.64967(9) 0.041 Uani 1 1 d . . .
C03N C 0.90246(10) 0.80246(12) 0.79433(8) 0.034 Uani 1 1 d . . .
C03O C 1.28433(10) 0.64165(14) 0.81121(8) 0.039 Uani 1 1 d . . .
H03O H 1.265824 0.657343 0.793944 0.047 Uiso 1 1 calc R . .
C03P C 1.20331(11) 0.57304(14) 0.56855(9) 0.044 Uani 1 1 d . . .
H03P H 1.199979 0.597132 0.552507 0.052 Uiso 1 1 calc R . .
C03Q C 1.13971(10) 0.94554(13) 0.82419(8) 0.038 Uani 1 1 d . . .
C03R C 1.33324(10) 0.55517(12) 0.70702(8) 0.036 Uani 1 1 d . . .
C03S C 0.88547(10) 0.80861(13) 0.82016(8) 0.038 Uani 1 1 d . . .
H03S H 0.857027 0.811980 0.816202 0.046 Uiso 1 1 calc R . .
C03T C 1.15052(10) 0.55798(12) 0.78969(8) 0.034 Uani 1 1 d . . .
C03U C 1.13266(11) 0.68207(13) 0.77869(9) 0.040 Uani 1 1 d . . .
C03V C 1.10717(11) 0.93113(12) 0.72274(8) 0.037 Uani 1 1 d . . .
C03W C 1.57786(11) 0.90649(14) 0.86956(9) 0.042 Uani 1 1 d . . .
H03W H 1.586577 0.921311 0.889932 0.050 Uiso 1 1 calc R . .
C03X C 1.54774(11) 0.92858(14) 0.84578(9) 0.041 Uani 1 1 d . . .
C03Y C 1.17737(11) 0.65299(14) 0.62708(8) 0.042 Uani 1 1 d . . .
H03Y H 1.168589 0.665155 0.605946 0.050 Uiso 1 1 calc R . .
C03Z C 1.27219(10) 0.54612(12) 0.64939(8) 0.035 Uani 1 1 d . . .
C040 C 1.16064(11) 0.61061(14) 0.63497(8) 0.040 Uani 1 1 d . . .
H040 H 1.140320 0.594318 0.619281 0.048 Uiso 1 1 calc R . .
C041 C 1.21347(11) 0.50284(13) 0.61404(9) 0.043 Uani 1 1 d . . .
H041 H 1.216758 0.477569 0.629295 0.051 Uiso 1 1 calc R . .
C042 C 0.87546(10) 0.80381(12) 0.76233(8) 0.035 Uani 1 1 d . . .
H042 H 0.847237 0.806769 0.759901 0.042 Uiso 1 1 calc R . .
C043 C 1.46081(11) 0.75768(14) 0.61808(9) 0.043 Uani 1 1 d . . .
H043 H 1.463760 0.732306 0.633239 0.052 Uiso 1 1 calc R . .
C044 C 1.09560(11) 0.92830(13) 0.68794(8) 0.038 Uani 1 1 d . . .
H044 H 1.114789 0.919171 0.676819 0.046 Uiso 1 1 calc R . .
C045 C 1.36957(12) 0.70466(14) 0.94246(8) 0.045 Uani 1 1 d . . .
H045 H 1.366186 0.738649 0.939931 0.054 Uiso 1 1 calc R . .
C046 C 1.10023(11) 0.61088(15) 0.54265(9) 0.045 Uani 1 1 d . . .
H046 H 1.116610 0.628573 0.532138 0.054 Uiso 1 1 calc R . .
C047 C 1.39514(10) 0.69391(13) 0.81892(8) 0.038 Uani 1 1 d . . .
C048 C 0.90721(11) 0.78793(14) 0.67850(9) 0.041 Uani 1 1 d . . .
H04A H 0.923430 0.776894 0.699688 0.049 Uiso 1 1 calc R . .
H04D H 0.907024 0.761674 0.663001 0.049 Uiso 1 1 calc R . .
C049 C 1.45094(11) 0.82850(14) 0.57300(9) 0.044 Uani 1 1 d . . .
H049 H 1.447566 0.852898 0.557146 0.053 Uiso 1 1 calc R . .
C04A C 1.40897(11) 0.94036(13) 0.82031(9) 0.041 Uani 1 1 d . . .
H04E H 1.394591 0.935423 0.835906 0.049 Uiso 1 1 calc R . .
C04B C 1.13412(10) 0.56596(13) 0.81566(8) 0.037 Uani 1 1 d . . .
H04B H 1.105749 0.569844 0.811913 0.044 Uiso 1 1 calc R . .
C04C C 1.37487(11) 0.72559(14) 0.83452(9) 0.042 Uani 1 1 d . . .
H04C H 1.352439 0.743659 0.822475 0.050 Uiso 1 1 calc R . .
C04D C 1.07028(11) 0.67083(14) 0.73765(9) 0.044 Uani 1 1 d . . .
H04F H 1.041818 0.666382 0.731780 0.053 Uiso 1 1 calc R . .
C04E C 1.64275(11) 0.80149(13) 0.82323(8) 0.038 Uani 1 1 d . . .
C04F C 1.35311(11) 0.53137(13) 0.82455(9) 0.040 Uani 1 1 d . . .
H04G H 1.336851 0.514000 0.805553 0.048 Uiso 1 1 calc R . .
H04H H 1.357593 0.509324 0.843080 0.048 Uiso 1 1 calc R . .
C04G C 1.36616(10) 0.55948(12) 0.73603(8) 0.036 Uani 1 1 d . . .
H04L H 1.392046 0.569786 0.734678 0.043 Uiso 1 1 calc R . .
C04H C 1.31799(11) 0.63632(13) 0.86642(8) 0.040 Uani 1 1 d . . .
H04M H 1.322995 0.648509 0.887515 0.047 Uiso 1 1 calc R . .
C04I C 1.14576(11) 0.91962(13) 0.74052(9) 0.040 Uani 1 1 d . . .
H04I H 1.165160 0.908906 0.730020 0.048 Uiso 1 1 calc R . .
C04J C 0.95220(10) 0.86122(14) 0.69163(8) 0.040 Uani 1 1 d . . .
H04J H 0.957531 0.853027 0.713552 0.048 Uiso 1 1 calc R . .
C04K C 0.93636(11) 0.88605(14) 0.62821(8) 0.040 Uani 1 1 d . . .
H04K H 0.930755 0.894418 0.606303 0.048 Uiso 1 1 calc R . .
C04L C 1.10595(11) 0.56129(15) 0.54734(8) 0.042 Uani 1 1 d . . .
C04M C 1.23490(11) 0.57610(14) 0.59513(9) 0.041 Uani 1 1 d . . .
H04N H 1.253504 0.602109 0.597253 0.049 Uiso 1 1 calc R . .
C04N C 0.96248(10) 0.91514(13) 0.65093(8) 0.037 Uani 1 1 d . . .
C04O C 1.15431(11) 0.88592(15) 0.94444(9) 0.045 Uani 1 1 d . . .
H04O H 1.177450 0.872222 0.939755 0.054 Uiso 1 1 calc R . .
C04P C 1.34953(12) 0.86830(15) 0.54886(9) 0.045 Uani 1 1 d . . .
H04P H 1.366366 0.885719 0.538619 0.054 Uiso 1 1 calc R . .
C04Q C 1.07935(11) 0.94741(13) 0.73878(8) 0.039 Uani 1 1 d . . .
H04Q H 1.052758 0.955704 0.726885 0.047 Uiso 1 1 calc R . .
F04R F 1.39095(15) 0.92393(15) 0.89261(8) 0.125 Uani 1 1 d . . .
C04S C 1.33700(11) 0.59480(14) 0.86110(8) 0.040 Uani 1 1 d . . .
H04S H 1.354825 0.578714 0.878567 0.048 Uiso 1 1 calc R . .
C04T C 1.32315(11) 0.92308(13) 0.68825(9) 0.040 Uani 1 1 d . . .
C04U C 1.11928(11) 0.97800(14) 0.83899(8) 0.040 Uani 1 1 d . . .
H04U H 1.097097 0.995920 0.826435 0.048 Uiso 1 1 calc R . .
C04V C 1.35352(11) 0.81879(14) 0.55229(8) 0.041 Uani 1 1 d . . .
C04W C 1.34486(11) 0.92916(13) 0.72218(9) 0.040 Uani 1 1 d . . .
C04X C 1.21842(11) 0.65971(15) 0.68060(9) 0.045 Uani 1 1 d . . .
H04X H 1.237996 0.676614 0.696527 0.053 Uiso 1 1 calc R . .
C04Y C 1.34312(11) 0.68722(13) 0.68198(8) 0.038 Uani 1 1 d . . .
H04Y H 1.361050 0.679961 0.669335 0.046 Uiso 1 1 calc R . .
C04Z C 1.34609(12) 0.93056(14) 0.77780(9) 0.044 Uani 1 1 d . . .
H04Z H 1.332060 0.928755 0.793852 0.053 Uiso 1 1 calc R . .
C050 C 1.39669(11) 0.67679(13) 0.73303(9) 0.040 Uani 1 1 d . . .
H050 H 1.415572 0.669206 0.721282 0.048 Uiso 1 1 calc R . .
C051 C 1.54582(10) 0.78496(13) 0.71017(9) 0.038 Uani 1 1 d . . .
H051 H 1.541420 0.772949 0.729420 0.045 Uiso 1 1 calc R . .
C052 C 1.34259(11) 0.69988(14) 0.76732(8) 0.040 Uani 1 1 d . . .
H052 H 1.323769 0.708343 0.778939 0.048 Uiso 1 1 calc R . .
C053 C 1.59527(11) 0.86347(14) 0.86404(8) 0.040 Uani 1 1 d . . .
H053 H 1.615999 0.849392 0.880556 0.048 Uiso 1 1 calc R . .
C054 C 1.06971(11) 0.66632(13) 0.68023(9) 0.041 Uani 1 1 d . . .
C055 C 1.35715(11) 0.68714(13) 0.71696(8) 0.037 Uani 1 1 d . . .
C056 C 1.32087(11) 0.89283(15) 0.56037(9) 0.044 Uani 1 1 d . . .
H056 H 1.318088 0.926883 0.557815 0.053 Uiso 1 1 calc R . .
C057 C 1.15645(11) 0.54470(14) 0.67407(9) 0.041 Uani 1 1 d . . .
H05A H 1.173085 0.533321 0.695036 0.050 Uiso 1 1 calc R . .
H05B H 1.157819 0.519964 0.657956 0.050 Uiso 1 1 calc R . .
C058 C 1.15655(11) 0.92348(13) 0.77347(9) 0.042 Uani 1 1 d . . .
H058 H 1.183174 0.915182 0.785290 0.050 Uiso 1 1 calc R . .
C059 C 1.39336(11) 0.54597(13) 0.81929(9) 0.038 Uani 1 1 d . . .
C05A C 1.08751(11) 0.92559(14) 0.95900(8) 0.041 Uani 1 1 d . . .
H05C H 1.064606 0.939490 0.963932 0.049 Uiso 1 1 calc R . .
N05B N 1.48380(13) 0.56345(15) 0.99747(10) 0.068 Uani 1 1 d . . .
C05C C 1.08974(11) 0.95160(13) 0.77128(8) 0.040 Uani 1 1 d . . .
H05D H 1.070382 0.962859 0.781645 0.048 Uiso 1 1 calc R . .
C05D C 0.97010(10) 0.90181(14) 0.68266(8) 0.040 Uani 1 1 d . . .
H05E H 0.987908 0.920827 0.698530 0.047 Uiso 1 1 calc R . .
C05E C 1.58795(11) 0.82484(13) 0.68203(8) 0.039 Uani 1 1 d . . .
H05F H 1.612927 0.839405 0.681800 0.047 Uiso 1 1 calc R . .
C05F C 1.18210(11) 0.50116(14) 0.58669(9) 0.045 Uani 1 1 d . . .
H05K H 1.163850 0.474644 0.583258 0.053 Uiso 1 1 calc R . .
C05G C 1.38712(12) 0.73072(14) 0.86703(9) 0.044 Uani 1 1 d . . .
H05G H 1.373459 0.752830 0.877236 0.053 Uiso 1 1 calc R . .
C05H C 1.32488(12) 0.92686(14) 0.74607(9) 0.044 Uani 1 1 d . . .
H05H H 1.296390 0.922701 0.740533 0.053 Uiso 1 1 calc R . .
C05I C 1.09064(11) 0.67317(13) 0.71428(9) 0.041 Uani 1 1 d . . .
C05J C 1.60169(11) 0.79309(13) 0.82902(9) 0.042 Uani 1 1 d . . .
H05I H 1.583855 0.776501 0.810359 0.050 Uiso 1 1 calc R . .
H05J H 1.604635 0.771969 0.847861 0.050 Uiso 1 1 calc R . .
C05K C 1.15282(11) 0.68510(13) 0.81265(9) 0.042 Uani 1 1 d . . .
H05M H 1.137345 0.682034 0.827679 0.051 Uiso 1 1 calc R . .
C05L C 1.12873(11) 0.85679(14) 0.95640(8) 0.042 Uani 1 1 d . . .
H05L H 1.134332 0.823248 0.959592 0.050 Uiso 1 1 calc R . .
C05M C 1.03365(11) 0.64049(15) 0.67051(9) 0.047 Uani 1 1 d . . .
H05P H 1.020793 0.629221 0.685958 0.057 Uiso 1 1 calc R . .
C05N C 1.17102(12) 0.91955(15) 0.84413(9) 0.046 Uani 1 1 d . . .
H05N H 1.185277 0.896421 0.835182 0.056 Uiso 1 1 calc R . .
C05O C 1.30002(11) 0.81812(15) 0.57848(9) 0.046 Uani 1 1 d . . .
H05O H 1.283024 0.800755 0.588607 0.055 Uiso 1 1 calc R . .
C05P C 1.33866(10) 0.57293(13) 0.67856(8) 0.038 Uani 1 1 d . . .
H05R H 1.363463 0.588140 0.678546 0.045 Uiso 1 1 calc R . .
C05Q C 1.38016(11) 0.60577(14) 0.95116(8) 0.041 Uani 1 1 d . . .
H05Q H 1.384203 0.571961 0.954374 0.049 Uiso 1 1 calc R . .
F05R F 1.55974(11) 0.7734(2) 1.00350(9) 0.138 Uani 1 1 d . . .
C05S C 1.11324(12) 0.95463(14) 0.94715(8) 0.044 Uani 1 1 d . . .
H05S H 1.108038 0.988320 0.944442 0.053 Uiso 1 1 calc R . .
C05T C 1.14622(11) 0.93498(15) 0.93930(8) 0.043 Uani 1 1 d . . .
C05U C 1.08165(11) 0.53583(15) 0.56260(9) 0.046 Uani 1 1 d . . .
H05U H 1.085238 0.501961 0.565754 0.055 Uiso 1 1 calc R . .
C05V C 1.13275(11) 0.68103(14) 0.72371(9) 0.043 Uani 1 1 d . . .
H05V H 1.147191 0.683389 0.707947 0.052 Uiso 1 1 calc R . .
C05W C 1.28686(11) 0.89751(15) 0.67848(9) 0.045 Uani 1 1 d . . .
H05W H 1.274326 0.885811 0.694018 0.055 Uiso 1 1 calc R . .
C05X C 1.53548(11) 0.90580(14) 0.81614(9) 0.043 Uani 1 1 d . . .
H05X H 1.515018 0.920145 0.799535 0.052 Uiso 1 1 calc R . .
C05Y C 1.20187(11) 0.61747(15) 0.68842(8) 0.043 Uani 1 1 d . . .
H05Y H 1.210131 0.605830 0.709709 0.051 Uiso 1 1 calc R . .
N05Z N 1.22947(13) 0.81014(15) 0.99798(10) 0.069 Uani 1 1 d . . .
C060 C 1.01144(11) 0.94809(13) 0.62268(9) 0.041 Uani 1 1 d . . .
C061 C 1.48840(10) 0.79553(12) 0.62350(9) 0.038 Uani 1 1 d . . .
C062 C 1.33008(11) 0.69828(14) 0.73486(9) 0.041 Uani 1 1 d . . .
H062 H 1.302616 0.704826 0.724283 0.049 Uiso 1 1 calc R . .
C063 C 1.24555(11) 0.70429(13) 0.86905(9) 0.043 Uani 1 1 d . . .
C064 C 1.27339(11) 0.70876(14) 0.84733(10) 0.045 Uani 1 1 d . . .
H06Q H 1.257990 0.722409 0.826632 0.054 Uiso 1 1 calc R . .
H06S H 1.295460 0.731601 0.856981 0.054 Uiso 1 1 calc R . .
C065 C 1.13088(12) 0.98432(15) 0.87146(9) 0.046 Uani 1 1 d . . .
H065 H 1.116740 1.006627 0.881133 0.055 Uiso 1 1 calc R . .
F066 F 1.47624(14) 0.7248(2) 0.98854(8) 0.165 Uani 1 1 d . . .
C067 C 1.40797(12) 0.93993(13) 0.76255(9) 0.043 Uani 1 1 d . . .
H067 H 1.436358 0.944938 0.768108 0.051 Uiso 1 1 calc R . .
C068 C 1.13967(12) 0.53623(16) 0.53750(9) 0.048 Uani 1 1 d . . .
H06U H 1.131789 0.502479 0.531191 0.058 Uiso 1 1 calc R . .
H06V H 1.145003 0.553050 0.518960 0.058 Uiso 1 1 calc R . .
C069 C 1.08547(13) 0.68396(15) 0.65611(9) 0.048 Uani 1 1 d . . .
H069 H 1.109323 0.703061 0.661570 0.057 Uiso 1 1 calc R . .
C06A C 1.38681(11) 0.93569(13) 0.73113(9) 0.042 Uani 1 1 d . . .
H06G H 1.400917 0.937212 0.715120 0.050 Uiso 1 1 calc R . .
C06B C 1.55275(11) 0.86268(14) 0.81068(9) 0.042 Uani 1 1 d . . .
H06I H 1.544008 0.847872 0.790307 0.051 Uiso 1 1 calc R . .
C06C C 1.06747(13) 0.67448(15) 0.62485(10) 0.051 Uani 1 1 d . . .
H06W H 1.078928 0.687025 0.608901 0.061 Uiso 1 1 calc R . .
C06D C 1.42930(12) 0.75674(14) 0.59095(9) 0.046 Uani 1 1 d . . .
H06J H 1.410775 0.730515 0.587486 0.055 Uiso 1 1 calc R . .
C06E C 0.98119(12) 0.95997(14) 0.64091(10) 0.047 Uani 1 1 d . . .
H06E H 0.959566 0.980362 0.627475 0.056 Uiso 1 1 calc R . .
H06F H 0.994676 0.978853 0.660122 0.056 Uiso 1 1 calc R . .
C06F C 1.32828(11) 0.79317(14) 0.56682(9) 0.044 Uani 1 1 d . . .
H06L H 1.330344 0.758987 0.568729 0.053 Uiso 1 1 calc R . .
C06G C 1.38765(11) 0.93687(13) 0.78639(9) 0.041 Uani 1 1 d . . .
C06H C 1.42675(12) 0.66728(15) 0.83808(9) 0.047 Uani 1 1 d . . .
H06H H 1.440978 0.644864 0.828565 0.056 Uiso 1 1 calc R . .
C06I C 1.07082(12) 0.63432(15) 0.55325(9) 0.047 Uani 1 1 d . . .
H06X H 1.066971 0.668112 0.549821 0.056 Uiso 1 1 calc R . .
C06J C 1.31946(13) 0.93268(15) 0.63277(10) 0.049 Uani 1 1 d . . .
H06M H 1.330376 0.945894 0.616712 0.059 Uiso 1 1 calc R . .
C06K C 1.18174(12) 0.92659(16) 0.87640(9) 0.050 Uani 1 1 d . . .
H06K H 1.203237 0.908305 0.889541 0.060 Uiso 1 1 calc R . .
C06L C 1.01655(12) 0.63120(16) 0.63871(9) 0.051 Uani 1 1 d . . .
H06Y H 0.992279 0.612949 0.632489 0.061 Uiso 1 1 calc R . .
C06M C 1.05220(12) 0.55960(16) 0.57324(9) 0.049 Uani 1 1 d . . .
H06Z H 1.035609 0.541959 0.583594 0.058 Uiso 1 1 calc R . .
F06N F 1.19122(12) 0.4841(2) 0.99072(9) 0.150 Uani 1 1 d . . .
C06O C 1.33845(13) 0.94119(14) 0.66404(9) 0.047 Uani 1 1 d . . .
H06O H 1.362564 0.959821 0.669376 0.056 Uiso 1 1 calc R . .
C06P C 1.38675(11) 0.79318(16) 0.54202(9) 0.049 Uani 1 1 d . . .
H06N H 1.378281 0.759696 0.535403 0.058 Uiso 1 1 calc R . .
H06P H 1.392206 0.810187 0.523588 0.058 Uiso 1 1 calc R . .
F06Q F 1.37268(18) 0.82957(12) 0.92538(10) 0.139 Uani 1 1 d . . .
C06R C 1.26902(12) 0.88901(16) 0.64672(9) 0.049 Uani 1 1 d . . .
H06R H 1.244648 0.870918 0.640641 0.058 Uiso 1 1 calc R . .
N06S N 1.11478(15) 0.74756(17) 0.58910(12) 0.081 Uani 1 1 d . . .
C06T C 1.43756(12) 0.67298(16) 0.87039(9) 0.050 Uani 1 1 d . . .
H06T H 1.459051 0.654246 0.883123 0.059 Uiso 1 1 calc R . .
C06U C 1.15308(11) 0.68532(14) 0.75515(9) 0.044 Uani 1 1 d . . .
H06 H 1.181444 0.690565 0.760994 0.052 Uiso 1 1 calc R . .
N06V N 1.27407(16) 0.91775(16) 0.82589(11) 0.083 Uani 1 1 d . . .
F06W F 1.42695(10) 0.8616(2) 0.91514(10) 0.156 Uani 1 1 d . . .
C06X C 1.25494(12) 0.71017(15) 0.62091(9) 0.048 Uani 1 1 d . . .
C06Y C 1.22628(12) 0.72271(15) 0.64031(10) 0.051 Uani 1 1 d . . .
H06A H 1.205006 0.744495 0.627831 0.061 Uiso 1 1 calc R . .
H06B H 1.241081 0.740155 0.659786 0.061 Uiso 1 1 calc R . .
C06Z C 1.42975(12) 0.71072(17) 0.92010(8) 0.051 Uani 1 1 d . . .
H06C H 1.428778 0.745345 0.925620 0.062 Uiso 1 1 calc R . .
H06D H 1.457734 0.699048 0.929057 0.062 Uiso 1 1 calc R . .
F070 F 1.27715(13) 0.5249(3) 1.00740(8) 0.180 Uani 1 1 d . . .
C071 C 1.17318(12) 0.96543(16) 0.92496(9) 0.050 Uani 1 1 d . . .
H07A H 1.170406 0.999874 0.930194 0.060 Uiso 1 1 calc R . .
H07B H 1.201704 0.955829 0.934098 0.060 Uiso 1 1 calc R . .
N072 N 1.53882(16) 0.67158(16) 0.82485(11) 0.083 Uani 1 1 d . . .
C073 C 1.52844(12) 0.97534(15) 0.85237(10) 0.050 Uani 1 1 d . . .
H07C H 1.549779 0.998916 0.862313 0.060 Uiso 1 1 calc R . .
H07D H 1.512130 0.989267 0.832058 0.060 Uiso 1 1 calc R . .
C074 C 1.26724(12) 0.89493(18) 0.58973(9) 0.053 Uani 1 1 d . . .
H07E H 1.259498 0.925556 0.577902 0.064 Uiso 1 1 calc R . .
H07F H 1.242437 0.875439 0.587424 0.064 Uiso 1 1 calc R . .
O075 O 1.07457(14) 0.44119(17) 0.95945(11) 0.108 Uani 1 1 d . . .
N076 N 1.13714(15) 0.50528(16) 0.90606(11) 0.081 Uani 1 1 d . . .
F077 F 1.24639(15) 0.85828(14) 0.74752(15) 0.157 Uani 1 1 d . . .
C078 C 1.01668(12) 0.63583(18) 0.58188(9) 0.055 Uani 1 1 d . . .
H07G H 1.008689 0.666106 0.569691 0.066 Uiso 1 1 calc R . .
H07H H 0.992186 0.615674 0.579272 0.066 Uiso 1 1 calc R . .
C079 C 1.50181(13) 0.96640(17) 0.87428(10) 0.054 Uani 1 1 d . . .
C07A C 1.27162(14) 0.88113(17) 0.83693(12) 0.060 Uani 1 1 d . . .
N07B N 1.25185(14) 0.8684(2) 0.92685(11) 0.089 Uani 1 1 d . . .
C07C C 1.53269(15) 0.63526(17) 0.83492(11) 0.060 Uani 1 1 d . . .
C07D C 1.21883(14) 0.78675(17) 0.97517(12) 0.061 Uani 1 1 d . . .
C07E C 1.52514(14) 0.58890(17) 0.84763(12) 0.062 Uani 1 1 d . . .
H07R H 1.532632 0.590439 0.870967 0.093 Uiso 1 1 calc GR . .
H07S H 1.541277 0.563963 0.840761 0.093 Uiso 1 1 calc GR . .
H07T H 1.496392 0.580883 0.839777 0.093 Uiso 1 1 calc GR . .
C07F C 1.46994(14) 0.53818(18) 0.97590(11) 0.062 Uani 1 1 d . . .
N07G N 1.37580(17) 0.76085(18) 1.01368(11) 0.087 Uani 1 1 d . . .
N07H N 1.50373(14) 0.6136(2) 0.92485(11) 0.093 Uani 1 1 d . . .
F07I F 1.4994(2) 0.7960(2) 0.97891(13) 0.189 Uani 1 1 d . . .
C07J C 1.52973(15) 0.6125(2) 0.94731(12) 0.073 Uani 1 1 d . . .
O07K O 1.17819(15) 0.68414(18) 0.53527(14) 0.131 Uani 1 1 d . . .
F07L F 1.2192(2) 0.55311(18) 0.98365(13) 0.186 Uani 1 1 d . . .
C07M C 1.39645(17) 0.7930(2) 1.01146(12) 0.069 Uani 1 1 d . . .
C07N C 1.26835(15) 0.83477(17) 0.85088(12) 0.067 Uani 1 1 d . . .
H07O H 1.281141 0.836124 0.873861 0.101 Uiso 1 1 calc GR . .
H07P H 1.281916 0.810312 0.841125 0.101 Uiso 1 1 calc GR . .
H07Q H 1.239776 0.826236 0.847191 0.101 Uiso 1 1 calc GR . .
C07O C 1.27785(15) 0.8655(2) 0.94827(13) 0.075 Uani 1 1 d . . .
F07P F 1.5362(2) 0.70274(18) 1.01246(13) 0.181 Uani 1 1 d . . .
C07Q C 1.12640(16) 0.52501(19) 0.92482(12) 0.068 Uani 1 1 d . . .
C07R C 1.12577(18) 0.7685(2) 0.57142(13) 0.074 Uani 1 1 d . . .
N07S N 1.45031(18) 0.9712(2) 1.00821(13) 0.107 Uani 1 1 d . . .
F07T F 1.2484(2) 0.45584(19) 1.01455(14) 0.199 Uani 1 1 d . . .
C07U C 1.46812(18) 0.9476(2) 0.99571(13) 0.082 Uani 1 1 d . . .
C07V C 1.20524(17) 0.7584(2) 0.94627(13) 0.079 Uani 1 1 d . . .
H07L H 1.183634 0.736433 0.948301 0.119 Uiso 1 1 calc GR . .
H07M H 1.227889 0.739452 0.942914 0.119 Uiso 1 1 calc GR . .
H07N H 1.194995 0.779997 0.928085 0.119 Uiso 1 1 calc GR . .
N07W N 1.3719(2) 0.4905(2) 0.98302(14) 0.111 Uani 1 1 d . . .
C07X C 1.45321(18) 0.5078(2) 0.94853(13) 0.081 Uani 1 1 d . . .
H07I H 1.434750 0.484178 0.953838 0.121 Uiso 1 1 calc GR . .
H07J H 1.475127 0.490808 0.942541 0.121 Uiso 1 1 calc GR . .
H07K H 1.438401 0.527879 0.930667 0.121 Uiso 1 1 calc GR . .
C07Y C 1.56238(16) 0.6124(3) 0.97584(14) 0.093 Uani 1 1 d . . .
H07U H 1.554636 0.631159 0.992397 0.139 Uiso 1 1 calc GR . .
H07V H 1.586344 0.627009 0.971432 0.139 Uiso 1 1 calc GR . .
H07W H 1.568465 0.579099 0.983176 0.139 Uiso 1 1 calc GR . .
C07Z C 1.3518(2) 0.4574(2) 0.98541(14) 0.091 Uani 1 1 d . . .
C080 C 1.31232(17) 0.8628(3) 0.97637(14) 0.100 Uani 1 1 d . . .
H08G H 1.305572 0.878925 0.994328 0.150 Uiso 1 1 calc GR . .
H08H H 1.335676 0.878774 0.971886 0.150 Uiso 1 1 calc GR . .
H08I H 1.318842 0.828804 0.981761 0.150 Uiso 1 1 calc GR . .
C081 C 1.42195(18) 0.8336(2) 1.00889(14) 0.087 Uani 1 1 d . . .
H08J H 1.421760 0.857077 1.025690 0.130 Uiso 1 1 calc GR . .
H08K H 1.411733 0.848889 0.987994 0.130 Uiso 1 1 calc GR . .
H08L H 1.449628 0.822199 1.011258 0.130 Uiso 1 1 calc GR . .
C082 C 1.4918(2) 0.9199(3) 0.97800(16) 0.106 Uani 1 1 d . . .
H08M H 1.513433 0.902340 0.993076 0.159 Uiso 1 1 calc GR . .
H08N H 1.503506 0.942113 0.965374 0.159 Uiso 1 1 calc GR . .
H08O H 1.474021 0.896825 0.963779 0.159 Uiso 1 1 calc GR . .
C083 C 1.1132(3) 0.5499(3) 0.94916(15) 0.118 Uani 1 1 d . . .
H08D H 1.136674 0.562361 0.965251 0.178 Uiso 1 1 calc GR . .
H08E H 1.098198 0.527462 0.959219 0.178 Uiso 1 1 calc GR . .
H08F H 1.095536 0.576856 0.939615 0.178 Uiso 1 1 calc GR . .
C084 C 1.2833(2) 0.6987(3) 0.50414(17) 0.107 Uani 1 1 d . . .
N085 N 1.3016(2) 0.7286(3) 0.49517(18) 0.150 Uani 1 1 d . . .
C086 C 1.1389(3) 0.7958(3) 0.54749(16) 0.136 Uani 1 1 d . . .
H08A H 1.168031 0.801681 0.554969 0.204 Uiso 1 1 calc GR . .
H08B H 1.124525 0.826737 0.543797 0.204 Uiso 1 1 calc GR . .
H08C H 1.132970 0.777307 0.527567 0.204 Uiso 1 1 calc GR . .
C087 C 1.2583(2) 0.6683(3) 0.51753(18) 0.134 Uani 1 1 d . . .
H08S H 1.272066 0.661679 0.539916 0.200 Uiso 1 1 calc GR . .
H08T H 1.253217 0.637815 0.505681 0.200 Uiso 1 1 calc GR . .
H08U H 1.232606 0.684664 0.516184 0.200 Uiso 1 1 calc GR . .
C088 C 1.3261(2) 0.4163(3) 0.98855(18) 0.116 Uani 1 1 d . . .
H08P H 1.338974 0.398059 1.007883 0.174 Uiso 1 1 calc GR . .
H08Q H 1.322341 0.395197 0.969912 0.174 Uiso 1 1 calc GR . .
H08R H 1.299733 0.428251 0.989962 0.174 Uiso 1 1 calc GR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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'
F F 0.0600 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2600 0.3350 '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
F00A P001 F00A 179.9(2) . 2_756
F01Z P001 F00A 90.16(15) . 2_756
F01Z P001 F00A 89.76(15) 2_756 2_756
F01Z P001 F00A 90.16(15) 2_756 .
F01Z P001 F00A 89.76(15) . .
F01Z P001 F01Z 90.5(4) . 2_756
F03F P001 F00A 89.74(15) 2_756 2_756
F03F P001 F00A 89.74(15) . .
F03F P001 F00A 90.33(15) . 2_756
F03F P001 F00A 90.34(15) 2_756 .
F03F P001 F01Z 87.6(3) . 2_756
F03F P001 F01Z 178.1(3) 2_756 2_756
F03F P001 F01Z 87.6(3) 2_756 .
F03F P001 F01Z 178.1(3) . .
F03F P001 F03F 94.2(4) 2_756 .
F00E P002 F00C 179.64(19) . .
F01U P002 F00C 90.50(15) . .
F01U P002 F00E 89.23(16) . .
F01W P002 F00C 90.65(18) . .
F01W P002 F00E 89.11(17) . .
F01W P002 F01U 88.9(2) . .
F020 P002 F00C 89.78(15) . .
F020 P002 F00E 90.49(16) . .
F020 P002 F01U 178.4(3) . .
F020 P002 F01W 89.5(3) . .
F077 P002 F00C 89.4(2) . .
F077 P002 F00E 90.8(2) . .
F077 P002 F01U 91.8(3) . .
F077 P002 F01W 179.4(4) . .
F077 P002 F020 89.8(3) . .
F00S P003 F00Q 90.21(17) . .
F00S P003 F00Z 89.76(18) . .
F00S P003 F012 90.97(18) . .
F00S P003 F014 89.65(18) . .
F00S P003 F01J 179.6(2) . .
F00Z P003 F00Q 89.07(17) . .
F00Z P003 F01J 90.55(19) . .
F012 P003 F00Q 91.00(17) . .
F012 P003 F00Z 179.3(2) . .
F012 P003 F014 90.58(17) . .
F012 P003 F01J 88.72(18) . .
F014 P003 F00Q 178.41(19) . .
F014 P003 F00Z 89.35(17) . .
F014 P003 F01J 90.67(19) . .
F01J P003 F00Q 89.48(18) . .
F00G P004 F00G 179.1(3) . 2_856
F00V P004 F00G 90.46(14) 2_856 .
F00V P004 F00G 89.55(14) 2_856 2_856
F00V P004 F00G 89.54(14) . .
F00V P004 F00G 90.46(14) . 2_856
F00V P004 F00V 179.7(3) 2_856 .
F01K P004 F00G 89.57(13) . 2_856
F01K P004 F00G 89.57(13) . .
F01K P004 F00V 90.13(17) . .
F01K P004 F00V 90.12(17) . 2_856
F02C P004 F00G 90.43(13) . 2_856
F02C P004 F00G 90.43(13) . .
F02C P004 F00V 89.88(17) . 2_856
F02C P004 F00V 89.87(17) . .
F02C P004 F01K 180.0 . .
F00B P005 F00N 90.45(14) . .
F00B P005 F00U 89.27(15) . .
F00B P005 F01B 89.18(16) . .
F00B P005 F01H 178.8(2) . .
F00N P005 F01B 88.76(18) . .
F00U P005 F00N 177.7(2) . .
F00U P005 F01B 88.96(18) . .
F00U P005 F01H 90.80(16) . .
F01H P005 F00N 89.44(15) . .
F01H P005 F01B 89.6(2) . .
F01Y P005 F00B 90.48(18) . .
F01Y P005 F00N 90.1(2) . .
F01Y P005 F00U 92.2(2) . .
F01Y P005 F01B 178.8(2) . .
F01Y P005 F01H 90.8(2) . .
F00Y P006 F00P 178.8(2) . .
F05R P006 F00P 88.72(17) . .
F05R P006 F00Y 90.82(17) . .
F05R P006 F07P 89.4(4) . .
F066 P006 F00P 91.91(19) . .
F066 P006 F00Y 88.48(19) . .
F066 P006 F05R 176.7(3) . .
F066 P006 F07P 87.3(4) . .
F07I P006 F00P 88.3(2) . .
F07I P006 F00Y 92.9(2) . .
F07I P006 F05R 90.0(4) . .
F07I P006 F066 93.3(4) . .
F07I P006 F07P 179.4(4) . .
F07P P006 F00P 91.6(2) . .
F07P P006 F00Y 87.3(2) . .
F00D P007 F00R 178.05(19) . .
F01F P007 F00D 88.99(15) . .
F01F P007 F00R 90.54(15) . .
F01F P007 F04R 89.7(2) . .
F01F P007 F06W 178.3(3) . .
F04R P007 F00D 88.52(18) . .
F04R P007 F00R 89.59(19) . .
F06Q P007 F00D 91.4(2) . .
F06Q P007 F00R 90.5(2) . .
F06Q P007 F01F 91.1(3) . .
F06Q P007 F04R 179.1(3) . .
F06Q P007 F06W 90.5(3) . .
F06W P007 F00D 90.46(17) . .
F06W P007 F00R 89.96(17) . .
F06W P007 F04R 88.6(3) . .
F013 P008 F018 178.7(2) . .
F06N P008 F013 91.06(18) . .
F06N P008 F018 88.87(18) . .
F06N P008 F07L 90.4(4) . .
F070 P008 F013 88.67(19) . .
F070 P008 F018 91.4(2) . .
F070 P008 F06N 178.4(4) . .
F070 P008 F07L 88.0(4) . .
F07L P008 F013 87.0(2) . .
F07L P008 F018 91.7(2) . .
F07T P008 F013 93.4(3) . .
F07T P008 F018 87.9(3) . .
F07T P008 F06N 87.7(4) . .
F07T P008 F070 93.9(4) . .
F07T P008 F07L 178.0(4) . .
F01E P009 F01T 178.72(18) . .
F021 P009 F01E 90.52(18) . .
F021 P009 F01T 90.40(19) . .
F021 P009 F02G 179.3(3) . .
F02A P009 F01E 90.6(2) . .
F02A P009 F01T 90.3(2) . .
F02A P009 F021 89.5(2) . .
F02A P009 F02G 89.8(2) . .
F02G P009 F01E 89.46(18) . .
F02G P009 F01T 89.63(19) . .
F02H P009 F01E 89.6(2) . .
F02H P009 F01T 89.4(2) . .
F02H P009 F021 93.5(2) . .
F02H P009 F02A 177.0(3) . .
F02H P009 F02G 87.1(3) . .
C027 N00K C028 120.4(3) . .
C027 N00K C02B 120.2(3) . .
C02B N00K C028 119.1(3) . .
C022 N00M C029 120.3(3) . .
C022 N00M C02M 120.4(3) . .
C02M N00M C029 118.9(3) . .
N00X N00T H00T 118.4 . .
C033 N00T H00T 118.4 . .
C033 N00T N00X 123.2(3) . .
N010 N00W H00W 118.1 . .
C035 N00W H00W 118.1 . .
C035 N00W N010 123.8(3) . .
C02I N00X N00T 114.2(3) . .
C042 N010 N00W 113.9(3) . .
N015 N011 H011 118.8 . .
C04E N011 H011 118.8 . .
C04E N011 N015 122.5(3) . .
C03E N015 N011 115.8(3) . .
N01C N016 H016 118.8 . .
C059 N016 H016 118.8 . .
C059 N016 N01C 122.4(3) . .
C044 N017 N01D 117.7(3) . .
C04Y N019 N01L 117.3(3) . .
C049 N01A C06D 120.3(3) . .
C049 N01A C06P 120.2(3) . .
C06D N01A C06P 119.4(3) . .
C04G N01C N016 115.1(3) . .
N017 N01D H01D 119.7 . .
N017 N01D C060 120.6(3) . .
C060 N01D H01D 119.7 . .
C05K N01G N01I 115.3(3) . .
N01G N01I H01I 118.8 . .
C063 N01I N01G 122.4(3) . .
C063 N01I H01I 118.8 . .
N019 N01L H01L 119.6 . .
C06X N01L N019 120.8(3) . .
C06X N01L H01L 119.6 . .
C065 N01M C071 119.4(3) . .
C06K N01M C065 120.4(3) . .
C06K N01M C071 120.1(3) . .
C03P N01N C05F 120.3(3) . .
C03P N01N C068 120.8(3) . .
C05F N01N C068 118.8(3) . .
C05G N01O C06T 120.4(3) . .
C05G N01O C06Z 118.9(3) . .
C06T N01O C06Z 120.6(3) . .
C04A N01P N01V 115.0(3) . .
C06C N01Q C06L 119.8(3) . .
C06C N01Q C078 118.6(3) . .
C06L N01Q C078 121.6(4) . .
C06J N01R C074 119.3(3) . .
C06R N01R C06J 119.6(3) . .
C06R N01R C074 121.1(3) . .
N01P N01V H01V 119.1 . .
C079 N01V N01P 121.8(3) . .
C079 N01V H01V 119.1 . .
N00M C022 H022 119.6 . .
N00M C022 C039 120.9(3) . .
C039 C022 H022 119.6 . .
C03J C023 C048 120.8(3) . .
C04J C023 C03J 118.4(3) . .
C04J C023 C048 120.8(3) . .
C02J C024 C02U 119.6(3) . .
C02K C024 C02J 118.4(3) . .
C02K C024 C02U 121.9(3) . .
C05A C025 C029 120.8(3) . .
C05L C025 C029 120.3(3) . .
C05L C025 C05A 118.9(3) . .
C02T C026 C028 120.4(3) . .
C02T C026 C05Q 119.7(3) . .
C05Q C026 C028 119.9(3) . .
N00K C027 H027 119.5 . .
N00K C027 C03A 121.1(3) . .
C03A C027 H027 119.5 . .
N00K C028 C026 109.1(3) . .
N00K C028 H02A 109.9 . .
N00K C028 H02B 109.9 . .
C026 C028 H02A 109.9 . .
C026 C028 H02B 109.9 . .
H02A C028 H02B 108.3 . .
N00M C029 C025 109.1(3) . .
N00M C029 H02D 109.9 . .
N00M C029 H02E 109.9 . .
C025 C029 H02D 109.9 . .
C025 C029 H02E 109.9 . .
H02D C029 H02E 108.3 . .
N00K C02B H02C 119.5 . .
N00K C02B C02Y 120.9(3) . .
C02Y C02B H02C 119.5 . .
C03G C02D H02F 119.5 . .
C051 C02D H02F 119.5 . .
C051 C02D C03G 121.0(3) . .
C03G C02E H02G 119.5 . .
C05E C02E H02G 119.5 . .
C05E C02E C03G 121.0(3) . .
C034 C02F H02H 119.4 . .
C034 C02F C03Z 121.2(3) . .
C03Z C02F H02H 119.4 . .
N00X C02I H02I 118.8 . .
N00X C02I C03T 122.4(3) . .
C03T C02I H02I 118.8 . .
C024 C02J H02J 119.4 . .
C02L C02J C024 121.3(3) . .
C02L C02J H02J 119.4 . .
C024 C02K H02K 119.8 . .
C04B C02K C024 120.3(3) . .
C04B C02K H02K 119.8 . .
C02J C02L H02L 119.8 . .
C02J C02L C03T 120.3(3) . .
C03T C02L H02L 119.8 . .
N00M C02M H02M 119.8 . .
N00M C02M C02P 120.4(3) . .
C02P C02M H02M 119.8 . .
C03Z C02N H02N 119.6 . .
C05P C02N H02N 119.6 . .
C05P C02N C03Z 120.8(3) . .
C040 C02O C057 120.7(3) . .
C05Y C02O C040 118.3(3) . .
C05Y C02O C057 121.0(3) . .
C02M C02P H02P 119.8 . .
C02M C02P C03I 120.4(3) . .
C03I C02P H02P 119.8 . .
C032 C02Q C04F 121.7(3) . .
C04S C02Q C032 117.4(3) . .
C04S C02Q C04F 120.9(3) . .
C03C C02R H02R 119.9 . .
C03S C02R H02R 119.9 . .
C03S C02R C03C 120.2(3) . .
C056 C02S C074 119.6(4) . .
C05O C02S C056 119.4(4) . .
C05O C02S C074 120.9(4) . .
C026 C02T H02T 119.9 . .
C026 C02T C045 120.1(4) . .
C045 C02T H02T 119.9 . .
C02Y C02U C024 121.1(3) . .
C03A C02U C024 121.5(3) . .
C03A C02U C02Y 117.3(3) . .
C036 C02V H02V 119.5 . .
C050 C02V H02V 119.5 . .
C050 C02V C036 121.1(3) . .
C053 C02W C05J 120.2(3) . .
C053 C02W C06B 117.8(3) . .
C06B C02W C05J 122.0(3) . .
C03O C02X C04H 117.6(3) . .
C03O C02X C064 121.4(3) . .
C04H C02X C064 120.9(3) . .
C02B C02Y C02U 120.0(3) . .
C02B C02Y H02Y 120.0 . .
C02U C02Y H02Y 120.0 . .
C06I C02Z C06M 119.2(4) . .
C06I C02Z C078 120.1(4) . .
C06M C02Z C078 120.7(4) . .
C038 C030 H030 119.4 . .
C038 C030 C03C 121.2(3) . .
C03C C030 H030 119.4 . .
C049 C031 H031 119.7 . .
C049 C031 C061 120.5(4) . .
C061 C031 H031 119.7 . .
C02Q C032 H032 119.6 . .
C03O C032 C02Q 120.8(3) . .
C03O C032 H032 119.6 . .
O00F C033 N00T 119.6(3) . .
O00F C033 C057 122.5(3) . .
N00T C033 C057 117.9(3) . .
C02F C034 H034 119.8 . .
C02F C034 C03R 120.5(3) . .
C03R C034 H034 119.8 . .
O00H C035 N00W 119.4(3) . .
O00H C035 C048 123.3(3) . .
N00W C035 C048 117.2(3) . .
C02V C036 C047 123.1(3) . .
C02V C036 C052 117.4(3) . .
C052 C036 C047 119.5(3) . .
C058 C037 C03Q 121.9(3) . .
C058 C037 C05C 118.3(3) . .
C05C C037 C03Q 119.7(3) . .
C030 C038 H038 119.8 . .
C030 C038 C03N 120.4(3) . .
C03N C038 H038 119.8 . .
C022 C039 H039 119.8 . .
C022 C039 C03I 120.3(3) . .
C03I C039 H039 119.8 . .
C027 C03A C02U 120.0(3) . .
C027 C03A H03A 120.0 . .
C02U C03A H03A 120.0 . .
C03U C03B H03B 119.7 . .
C04D C03B H03B 119.7 . .
C04D C03B C03U 120.6(4) . .
C02R C03C C030 118.7(3) . .
C02R C03C C03I 121.7(3) . .
C030 C03C C03I 119.5(3) . .
C041 C03D C03Z 121.2(3) . .
C041 C03D C04M 116.8(3) . .
C04M C03D C03Z 122.0(3) . .
N015 C03E H03E 119.2 . .
N015 C03E C03H 121.6(3) . .
C03H C03E H03E 119.2 . .
C02D C03G C061 120.8(3) . .
C02E C03G C02D 117.9(3) . .
C02E C03G C061 121.3(3) . .
C051 C03H C03E 122.7(3) . .
C05E C03H C03E 119.1(3) . .
C05E C03H C051 118.1(3) . .
C02P C03I C03C 121.2(3) . .
C039 C03I C02P 117.1(3) . .
C039 C03I C03C 121.6(3) . .
C023 C03J H03J 119.7 . .
C04K C03J C023 120.6(3) . .
C04K C03J H03J 119.7 . .
C03L C03K C06Z 119.6(4) . .
C045 C03K C03L 119.8(4) . .
C045 C03K C06Z 120.6(4) . .
C03K C03L H03L 119.7 . .
C05Q C03L C03K 120.5(4) . .
C05Q C03L H03L 119.7 . .
C03Y C03M C04X 118.3(3) . .
C03Y C03M C06Y 120.3(3) . .
C04X C03M C06Y 121.4(3) . .
C038 C03N C03S 118.4(3) . .
C038 C03N C042 123.7(3) . .
C03S C03N C042 117.9(3) . .
C02X C03O H03O 119.2 . .
C032 C03O C02X 121.5(3) . .
C032 C03O H03O 119.2 . .
N01N C03P H03P 119.6 . .
N01N C03P C04M 120.8(4) . .
C04M C03P H03P 119.6 . .
C04U C03Q C037 121.8(3) . .
C05N C03Q C037 121.8(3) . .
C05N C03Q C04U 116.4(3) . .
C034 C03R C04G 122.8(3) . .
C05P C03R C034 118.2(3) . .
C05P C03R C04G 119.1(3) . .
C02R C03S C03N 121.1(3) . .
C02R C03S H03S 119.5 . .
C03N C03S H03S 119.5 . .
C02L C03T C02I 123.2(3) . .
C02L C03T C04B 118.4(3) . .
C04B C03T C02I 118.3(3) . .
C03B C03U C05K 118.1(3) . .
C06U C03U C03B 118.7(3) . .
C06U C03U C05K 123.2(3) . .
C04I C03V C044 121.5(3) . .
C04I C03V C04Q 118.4(3) . .
C04Q C03V C044 120.1(3) . .
C03X C03W H03W 119.4 . .
C053 C03W H03W 119.4 . .
C053 C03W C03X 121.2(3) . .
C03W C03X C05X 118.0(3) . .
C03W C03X C073 120.6(3) . .
C05X C03X C073 121.4(3) . .
C03M C03Y H03Y 119.6 . .
C040 C03Y C03M 120.9(3) . .
C040 C03Y H03Y 119.6 . .
C02F C03Z C03D 121.1(3) . .
C02N C03Z C02F 118.0(3) . .
C02N C03Z C03D 120.9(3) . .
C02O C040 H040 119.7 . .
C03Y C040 C02O 120.6(3) . .
C03Y C040 H040 119.7 . .
C03D C041 H041 120.0 . .
C05F C041 C03D 120.1(4) . .
C05F C041 H041 120.0 . .
N010 C042 C03N 122.6(3) . .
N010 C042 H042 118.7 . .
C03N C042 H042 118.7 . .
C061 C043 H043 119.8 . .
C06D C043 H043 119.8 . .
C06D C043 C061 120.4(4) . .
N017 C044 C03V 118.9(3) . .
N017 C044 H044 120.6 . .
C03V C044 H044 120.6 . .
C02T C045 H045 120.0 . .
C03K C045 C02T 120.0(4) . .
C03K C045 H045 120.0 . .
C04L C046 H046 120.0 . .
C06I C046 H046 120.0 . .
C06I C046 C04L 120.1(4) . .
C04C C047 C036 120.6(3) . .
C06H C047 C036 122.7(3) . .
C06H C047 C04C 116.7(3) . .
C023 C048 C035 111.4(3) . .
C023 C048 H04A 109.3 . .
C023 C048 H04D 109.3 . .
C035 C048 H04A 109.3 . .
C035 C048 H04D 109.3 . .
H04A C048 H04D 108.0 . .
N01A C049 C031 120.7(4) . .
N01A C049 H049 119.6 . .
C031 C049 H049 119.6 . .
N01P C04A H04E 119.7 . .
N01P C04A C06G 120.7(3) . .
C06G C04A H04E 119.7 . .
C02K C04B C03T 121.2(3) . .
C02K C04B H04B 119.4 . .
C03T C04B H04B 119.4 . .
C047 C04C H04C 119.7 . .
C05G C04C C047 120.6(4) . .
C05G C04C H04C 119.7 . .
C03B C04D H04F 119.6 . .
C05I C04D C03B 120.7(4) . .
C05I C04D H04F 119.6 . .
O00I C04E N011 119.9(3) . .
O00I C04E C05J 122.8(3) . .
N011 C04E C05J 117.2(3) . .
C02Q C04F H04G 109.7 . .
C02Q C04F H04H 109.7 . .
C02Q C04F C059 109.8(3) . .
H04G C04F H04H 108.2 . .
C059 C04F H04G 109.7 . .
C059 C04F H04H 109.7 . .
N01C C04G C03R 120.9(3) . .
N01C C04G H04L 119.5 . .
C03R C04G H04L 119.5 . .
C02X C04H H04M 119.3 . .
C04S C04H C02X 121.5(3) . .
C04S C04H H04M 119.3 . .
C03V C04I H04I 119.5 . .
C03V C04I C058 120.9(3) . .
C058 C04I H04I 119.5 . .
C023 C04J H04J 119.7 . .
C05D C04J C023 120.6(3) . .
C05D C04J H04J 119.7 . .
C03J C04K H04K 119.3 . .
C03J C04K C04N 121.4(3) . .
C04N C04K H04K 119.3 . .
C046 C04L C068 120.0(4) . .
C05U C04L C046 119.3(4) . .
C05U C04L C068 120.5(4) . .
C03D C04M H04N 119.5 . .
C03P C04M C03D 121.0(4) . .
C03P C04M H04N 119.5 . .
C04K C04N C06E 120.6(3) . .
C05D C04N C04K 117.8(3) . .
C05D C04N C06E 121.6(3) . .
C05L C04O H04O 119.8 . .
C05T C04O H04O 119.8 . .
C05T C04O C05L 120.4(4) . .
C04V C04P H04P 119.9 . .
C04V C04P C056 120.2(4) . .
C056 C04P H04P 119.9 . .
C03V C04Q H04Q 119.4 . .
C05C C04Q C03V 121.2(3) . .
C05C C04Q H04Q 119.4 . .
C02Q C04S H04S 119.4 . .
C04H C04S C02Q 121.1(3) . .
C04H C04S H04S 119.4 . .
C05W C04T C04W 122.3(3) . .
C06O C04T C04W 121.7(4) . .
C06O C04T C05W 116.0(4) . .
C03Q C04U H04U 119.6 . .
C065 C04U C03Q 120.8(4) . .
C065 C04U H04U 119.6 . .
C04P C04V C06F 119.8(4) . .
C04P C04V C06P 119.7(4) . .
C06F C04V C06P 120.4(4) . .
C05H C04W C04T 121.6(3) . .
C05H C04W C06A 118.3(3) . .
C06A C04W C04T 120.1(3) . .
C03M C04X H04X 119.6 . .
C05Y C04X C03M 120.8(4) . .
C05Y C04X H04X 119.6 . .
N019 C04Y H04Y 121.0 . .
N019 C04Y C055 117.9(3) . .
C055 C04Y H04Y 121.0 . .
C05H C04Z H04Z 119.7 . .
C05H C04Z C06G 120.6(4) . .
C06G C04Z H04Z 119.7 . .
C02V C050 H050 119.5 . .
C055 C050 C02V 120.9(3) . .
C055 C050 H050 119.5 . .
C02D C051 C03H 120.9(3) . .
C02D C051 H051 119.6 . .
C03H C051 H051 119.6 . .
C036 C052 H052 119.2 . .
C062 C052 C036 121.5(3) . .
C062 C052 H052 119.2 . .
C02W C053 H053 119.6 . .
C03W C053 C02W 120.9(3) . .
C03W C053 H053 119.6 . .
C05M C054 C05I 121.7(3) . .
C069 C054 C05I 122.0(4) . .
C069 C054 C05M 116.3(4) . .
C050 C055 C04Y 122.1(3) . .
C050 C055 C062 118.3(3) . .
C062 C055 C04Y 119.6(3) . .
C02S C056 C04P 120.1(4) . .
C02S C056 H056 119.9 . .
C04P C056 H056 119.9 . .
C02O C057 C033 111.4(3) . .
C02O C057 H05A 109.4 . .
C02O C057 H05B 109.4 . .
C033 C057 H05A 109.4 . .
C033 C057 H05B 109.3 . .
H05A C057 H05B 108.0 . .
C037 C058 H058 119.7 . .
C04I C058 C037 120.7(3) . .
C04I C058 H058 119.7 . .
O00O C059 N016 119.7(3) . .
O00O C059 C04F 123.4(3) . .
N016 C059 C04F 116.9(3) . .
C025 C05A H05C 119.7 . .
C025 C05A C05S 120.5(4) . .
C05S C05A H05C 119.7 . .
C037 C05C H05D 119.7 . .
C04Q C05C C037 120.5(3) . .
C04Q C05C H05D 119.7 . .
C04J C05D C04N 121.1(3) . .
C04J C05D H05E 119.5 . .
C04N C05D H05E 119.4 . .
C02E C05E C03H 121.1(3) . .
C02E C05E H05F 119.4 . .
C03H C05E H05F 119.4 . .
N01N C05F C041 120.9(4) . .
N01N C05F H05K 119.6 . .
C041 C05F H05K 119.6 . .
N01O C05G C04C 120.7(4) . .
N01O C05G H05G 119.7 . .
C04C C05G H05G 119.7 . .
C04W C05H H05H 119.7 . .
C04Z C05H C04W 120.6(4) . .
C04Z C05H H05H 119.7 . .
C04D C05I C054 121.8(3) . .
C04D C05I C05V 118.3(3) . .
C05V C05I C054 119.9(3) . .
C02W C05J C04E 110.6(3) . .
C02W C05J H05I 109.5 . .
C02W C05J H05J 109.5 . .
C04E C05J H05I 109.5 . .
C04E C05J H05J 109.5 . .
H05I C05J H05J 108.1 . .
N01G C05K C03U 121.1(4) . .
N01G C05K H05M 119.4 . .
C03U C05K H05M 119.4 . .
C025 C05L C04O 120.4(4) . .
C025 C05L H05L 119.8 . .
C04O C05L H05L 119.8 . .
C054 C05M H05P 119.8 . .
C06L C05M C054 120.5(4) . .
C06L C05M H05P 119.8 . .
C03Q C05N H05N 119.3 . .
C06K C05N C03Q 121.3(4) . .
C06K C05N H05N 119.3 . .
C02S C05O H05O 119.5 . .
C02S C05O C06F 121.0(4) . .
C06F C05O H05O 119.5 . .
C02N C05P C03R 121.3(3) . .
C02N C05P H05R 119.3 . .
C03R C05P H05R 119.3 . .
C026 C05Q H05Q 120.1 . .
C03L C05Q C026 119.8(4) . .
C03L C05Q H05Q 120.1 . .
C05A C05S H05S 119.7 . .
C05T C05S C05A 120.6(4) . .
C05T C05S H05S 119.7 . .
C04O C05T C071 119.6(4) . .
C05S C05T C04O 119.1(3) . .
C05S C05T C071 121.3(4) . .
C04L C05U H05U 119.8 . .
C06M C05U C04L 120.3(4) . .
C06M C05U H05U 119.8 . .
C05I C05V H05V 119.5 . .
C06U C05V C05I 121.0(4) . .
C06U C05V H05V 119.5 . .
C04T C05W H05W 119.5 . .
C06R C05W C04T 121.0(4) . .
C06R C05W H05W 119.5 . .
C03X C05X H05X 119.6 . .
C06B C05X C03X 120.7(3) . .
C06B C05X H05X 119.6 . .
C02O C05Y H05Y 119.4 . .
C04X C05Y C02O 121.1(3) . .
C04X C05Y H05Y 119.4 . .
O00J C060 N01D 120.1(4) . .
O00J C060 C06E 123.3(4) . .
N01D C060 C06E 116.5(3) . .
C031 C061 C03G 121.6(3) . .
C043 C061 C031 116.8(3) . .
C043 C061 C03G 121.6(3) . .
C052 C062 C055 120.8(3) . .
C052 C062 H062 119.6 . .
C055 C062 H062 119.6 . .
O00L C063 N01I 120.0(4) . .
O00L C063 C064 123.0(3) . .
N01I C063 C064 117.0(3) . .
C02X C064 C063 112.9(3) . .
C02X C064 H06Q 109.0 . .
C02X C064 H06S 109.0 . .
C063 C064 H06Q 109.0 . .
C063 C064 H06S 109.0 . .
H06Q C064 H06S 107.8 . .
N01M C065 C04U 120.5(4) . .
N01M C065 H065 119.8 . .
C04U C065 H065 119.8 . .
C06A C067 H067 120.1 . .
C06A C067 C06G 119.9(4) . .
C06G C067 H067 120.1 . .
N01N C068 C04L 109.4(3) . .
N01N C068 H06U 109.8 . .
N01N C068 H06V 109.8 . .
C04L C068 H06U 109.8 . .
C04L C068 H06V 109.8 . .
H06U C068 H06V 108.2 . .
C054 C069 H069 119.3 . .
C06C C069 C054 121.5(4) . .
C06C C069 H069 119.3 . .
C04W C06A H06G 119.3 . .
C067 C06A C04W 121.4(3) . .
C067 C06A H06G 119.3 . .
C02W C06B H06I 119.3 . .
C05X C06B C02W 121.3(3) . .
C05X C06B H06I 119.3 . .
N01Q C06C C069 120.8(4) . .
N01Q C06C H06W 119.6 . .
C069 C06C H06W 119.6 . .
N01A C06D C043 121.1(4) . .
N01A C06D H06J 119.5 . .
C043 C06D H06J 119.5 . .
C04N C06E H06E 109.1 . .
C04N C06E H06F 109.1 . .
C060 C06E C04N 112.3(3) . .
C060 C06E H06E 109.1 . .
C060 C06E H06F 109.1 . .
H06E C06E H06F 107.9 . .
C04V C06F H06L 120.3 . .
C05O C06F C04V 119.4(4) . .
C05O C06F H06L 120.3 . .
C04Z C06G C04A 118.8(3) . .
C04Z C06G C067 119.2(4) . .
C067 C06G C04A 121.9(4) . .
C047 C06H H06H 119.6 . .
C06T C06H C047 120.8(4) . .
C06T C06H H06H 119.6 . .
C02Z C06I H06X 119.6 . .
C046 C06I C02Z 120.8(4) . .
C046 C06I H06X 119.6 . .
N01R C06J H06M 119.4 . .
N01R C06J C06O 121.2(4) . .
C06O C06J H06M 119.4 . .
N01M C06K C05N 120.5(4) . .
N01M C06K H06K 119.7 . .
C05N C06K H06K 119.7 . .
N01Q C06L C05M 121.0(4) . .
N01Q C06L H06Y 119.5 . .
C05M C06L H06Y 119.5 . .
C02Z C06M H06Z 119.9 . .
C05U C06M C02Z 120.2(4) . .
C05U C06M H06Z 119.9 . .
C04T C06O H06O 119.4 . .
C06J C06O C04T 121.2(4) . .
C06J C06O H06O 119.4 . .
N01A C06P C04V 109.4(3) . .
N01A C06P H06N 109.8 . .
N01A C06P H06P 109.8 . .
C04V C06P H06N 109.8 . .
C04V C06P H06P 109.8 . .
H06N C06P H06P 108.2 . .
N01R C06R C05W 120.9(4) . .
N01R C06R H06R 119.6 . .
C05W C06R H06R 119.6 . .
N01O C06T C06H 120.8(4) . .
N01O C06T H06T 119.6 . .
C06H C06T H06T 119.6 . .
C03U C06U H06 119.7 . .
C05V C06U C03U 120.6(4) . .
C05V C06U H06 119.7 . .
N01L C06X C06Y 118.5(3) . .
O01S C06X N01L 118.4(4) . .
O01S C06X C06Y 123.1(4) . .
C03M C06Y H06A 109.3 . .
C03M C06Y H06B 109.3 . .
C06X C06Y C03M 111.4(3) . .
C06X C06Y H06A 109.3 . .
C06X C06Y H06B 109.3 . .
H06A C06Y H06B 108.0 . .
N01O C06Z C03K 110.1(3) . .
N01O C06Z H06C 109.6 . .
N01O C06Z H06D 109.6 . .
C03K C06Z H06C 109.6 . .
C03K C06Z H06D 109.6 . .
H06C C06Z H06D 108.2 . .
N01M C071 C05T 110.3(3) . .
N01M C071 H07A 109.6 . .
N01M C071 H07B 109.6 . .
C05T C071 H07A 109.6 . .
C05T C071 H07B 109.6 . .
H07A C071 H07B 108.1 . .
C03X C073 H07C 109.6 . .
C03X C073 H07D 109.6 . .
H07C C073 H07D 108.1 . .
C079 C073 C03X 110.5(3) . .
C079 C073 H07C 109.6 . .
C079 C073 H07D 109.6 . .
N01R C074 C02S 111.4(3) . .
N01R C074 H07E 109.3 . .
N01R C074 H07F 109.4 . .
C02S C074 H07E 109.3 . .
C02S C074 H07F 109.4 . .
H07E C074 H07F 108.0 . .
N01Q C078 C02Z 111.2(3) . .
N01Q C078 H07G 109.4 . .
N01Q C078 H07H 109.4 . .
C02Z C078 H07G 109.4 . .
C02Z C078 H07H 109.4 . .
H07G C078 H07H 108.0 . .
N01V C079 C073 118.8(4) . .
O01X C079 N01V 118.5(4) . .
O01X C079 C073 122.8(4) . .
N06V C07A C07N 179.8(6) . .
N072 C07C C07E 179.5(6) . .
N05Z C07D C07V 178.9(6) . .
C07C C07E H07R 109.5 . .
C07C C07E H07S 109.5 . .
C07C C07E H07T 109.5 . .
H07R C07E H07S 109.5 . .
H07R C07E H07T 109.5 . .
H07S C07E H07T 109.5 . .
N05B C07F C07X 178.3(6) . .
N07H C07J C07Y 178.5(7) . .
N07G C07M C081 179.2(7) . .
C07A C07N H07O 109.5 . .
C07A C07N H07P 109.5 . .
C07A C07N H07Q 109.5 . .
H07O C07N H07P 109.5 . .
H07O C07N H07Q 109.5 . .
H07P C07N H07Q 109.5 . .
N07B C07O C080 178.9(8) . .
N076 C07Q C083 179.2(7) . .
N06S C07R C086 178.1(7) . .
N07S C07U C082 175.9(8) . .
C07D C07V H07L 109.5 . .
C07D C07V H07M 109.5 . .
C07D C07V H07N 109.5 . .
H07L C07V H07M 109.5 . .
H07L C07V H07N 109.5 . .
H07M C07V H07N 109.5 . .
C07F C07X H07I 109.5 . .
C07F C07X H07J 109.5 . .
C07F C07X H07K 109.5 . .
H07I C07X H07J 109.5 . .
H07I C07X H07K 109.5 . .
H07J C07X H07K 109.5 . .
C07J C07Y H07U 109.5 . .
C07J C07Y H07V 109.5 . .
C07J C07Y H07W 109.5 . .
H07U C07Y H07V 109.5 . .
H07U C07Y H07W 109.5 . .
H07V C07Y H07W 109.5 . .
N07W C07Z C088 179.1(8) . .
C07O C080 H08G 109.5 . .
C07O C080 H08H 109.5 . .
C07O C080 H08I 109.5 . .
H08G C080 H08H 109.5 . .
H08G C080 H08I 109.5 . .
H08H C080 H08I 109.5 . .
C07M C081 H08J 109.5 . .
C07M C081 H08K 109.5 . .
C07M C081 H08L 109.5 . .
H08J C081 H08K 109.5 . .
H08J C081 H08L 109.5 . .
H08K C081 H08L 109.5 . .
C07U C082 H08M 109.5 . .
C07U C082 H08N 109.5 . .
C07U C082 H08O 109.5 . .
H08M C082 H08N 109.5 . .
H08M C082 H08O 109.5 . .
H08N C082 H08O 109.5 . .
C07Q C083 H08D 109.5 . .
C07Q C083 H08E 109.5 . .
C07Q C083 H08F 109.5 . .
H08D C083 H08E 109.5 . .
H08D C083 H08F 109.5 . .
H08E C083 H08F 109.5 . .
N085 C084 C087 170.7(10) . .
C07R C086 H08A 109.5 . .
C07R C086 H08B 109.5 . .
C07R C086 H08C 109.5 . .
H08A C086 H08B 109.5 . .
H08A C086 H08C 109.5 . .
H08B C086 H08C 109.5 . .
C084 C087 H08S 109.5 . .
C084 C087 H08T 109.5 . .
C084 C087 H08U 109.5 . .
H08S C087 H08T 109.5 . .
H08S C087 H08U 109.5 . .
H08T C087 H08U 109.5 . .
C07Z C088 H08P 109.5 . .
C07Z C088 H08Q 109.5 . .
C07Z C088 H08R 109.5 . .
H08P C088 H08Q 109.5 . .
H08P C088 H08R 109.5 . .
H08Q C088 H08R 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P001 F00A 1.605(2) 2_756
P001 F00A 1.605(2) .
P001 F01Z 1.569(3) .
P001 F01Z 1.569(3) 2_756
P001 F03F 1.542(3) .
P001 F03F 1.542(3) 2_756
P002 F00C 1.599(2) .
P002 F00E 1.599(2) .
P002 F01U 1.571(3) .
P002 F01W 1.565(4) .
P002 F020 1.561(3) .
P002 F077 1.546(4) .
P003 F00Q 1.587(3) .
P003 F00S 1.576(3) .
P003 F00Z 1.582(3) .
P003 F012 1.580(3) .
P003 F014 1.582(3) .
P003 F01J 1.585(3) .
P004 F00G 1.597(2) .
P004 F00G 1.597(2) 2_856
P004 F00V 1.583(3) 2_856
P004 F00V 1.583(3) .
P004 F01K 1.574(5) .
P004 F02C 1.565(5) .
P005 F00B 1.579(2) .
P005 F00N 1.586(3) .
P005 F00U 1.584(3) .
P005 F01B 1.599(3) .
P005 F01H 1.585(3) .
P005 F01Y 1.573(3) .
P006 F00P 1.589(3) .
P006 F00Y 1.583(3) .
P006 F05R 1.547(3) .
P006 F066 1.529(3) .
P006 F07I 1.502(4) .
P006 F07P 1.564(5) .
P007 F00D 1.594(3) .
P007 F00R 1.596(3) .
P007 F01F 1.559(3) .
P007 F04R 1.572(4) .
P007 F06Q 1.545(4) .
P007 F06W 1.570(3) .
P008 F013 1.576(3) .
P008 F018 1.586(3) .
P008 F06N 1.543(4) .
P008 F070 1.518(4) .
P008 F07L 1.551(5) .
P008 F07T 1.505(4) .
P009 F01E 1.586(3) .
P009 F01T 1.595(3) .
P009 F021 1.559(3) .
P009 F02A 1.549(3) .
P009 F02G 1.583(3) .
P009 F02H 1.548(3) .
O00F C033 1.219(4) .
O00H C035 1.214(4) .
O00I C04E 1.215(4) .
O00J C060 1.217(4) .
N00K C027 1.338(4) .
N00K C028 1.496(4) .
N00K C02B 1.351(4) .
O00L C063 1.218(5) .
N00M C022 1.336(4) .
N00M C029 1.496(4) .
N00M C02M 1.351(4) .
O00O C059 1.218(4) .
N00T H00T 0.8800 .
N00T N00X 1.372(4) .
N00T C033 1.371(4) .
N00W H00W 0.8800 .
N00W N010 1.373(4) .
N00W C035 1.364(4) .
N00X C02I 1.281(4) .
N010 C042 1.281(4) .
N011 H011 0.8800 .
N011 N015 1.376(4) .
N011 C04E 1.362(4) .
N015 C03E 1.279(4) .
N016 H016 0.8800 .
N016 N01C 1.371(4) .
N016 C059 1.359(5) .
N017 N01D 1.360(4) .
N017 C044 1.274(5) .
N019 N01L 1.372(4) .
N019 C04Y 1.281(5) .
N01A C049 1.337(5) .
N01A C06D 1.344(5) .
N01A C06P 1.498(5) .
N01C C04G 1.287(4) .
N01D H01D 0.8800 .
N01D C060 1.370(5) .
N01G N01I 1.368(4) .
N01G C05K 1.280(5) .
N01I H01I 0.8800 .
N01I C063 1.357(5) .
N01L H01L 0.8800 .
N01L C06X 1.357(5) .
N01M C065 1.346(5) .
N01M C06K 1.343(5) .
N01M C071 1.491(5) .
N01N C03P 1.336(5) .
N01N C05F 1.346(5) .
N01N C068 1.495(5) .
N01O C05G 1.335(5) .
N01O C06T 1.351(5) .
N01O C06Z 1.503(4) .
N01P N01V 1.374(4) .
N01P C04A 1.280(5) .
N01Q C06C 1.343(5) .
N01Q C06L 1.347(5) .
N01Q C078 1.491(5) .
N01R C06J 1.347(5) .
N01R C06R 1.339(5) .
N01R C074 1.497(5) .
O01S C06X 1.225(5) .
N01V H01V 0.8800 .
N01V C079 1.349(5) .
O01X C079 1.231(5) .
C022 H022 0.9500 .
C022 C039 1.367(5) .
C023 C03J 1.393(5) .
C023 C048 1.508(5) .
C023 C04J 1.391(5) .
C024 C02J 1.408(5) .
C024 C02K 1.397(5) .
C024 C02U 1.472(5) .
C025 C029 1.506(5) .
C025 C05A 1.389(5) .
C025 C05L 1.389(5) .
C026 C028 1.511(5) .
C026 C02T 1.384(5) .
C026 C05Q 1.388(5) .
C027 H027 0.9500 .
C027 C03A 1.377(5) .
C028 H02A 0.9900 .
C028 H02B 0.9900 .
C029 H02D 0.9900 .
C029 H02E 0.9900 .
C02B H02C 0.9500 .
C02B C02Y 1.366(5) .
C02D H02F 0.9500 .
C02D C03G 1.414(5) .
C02D C051 1.376(5) .
C02E H02G 0.9500 .
C02E C03G 1.389(5) .
C02E C05E 1.384(5) .
C02F H02H 0.9500 .
C02F C034 1.377(5) .
C02F C03Z 1.404(5) .
C02I H02I 0.9500 .
C02I C03T 1.454(5) .
C02J H02J 0.9500 .
C02J C02L 1.374(5) .
C02K H02K 0.9500 .
C02K C04B 1.374(5) .
C02L H02L 0.9500 .
C02L C03T 1.397(5) .
C02M H02M 0.9500 .
C02M C02P 1.363(5) .
C02N H02N 0.9500 .
C02N C03Z 1.394(5) .
C02N C05P 1.383(5) .
C02O C040 1.394(5) .
C02O C057 1.509(5) .
C02O C05Y 1.387(5) .
C02P H02P 0.9500 .
C02P C03I 1.397(5) .
C02Q C032 1.403(5) .
C02Q C04F 1.509(5) .
C02Q C04S 1.395(5) .
C02R H02R 0.9500 .
C02R C03C 1.392(5) .
C02R C03S 1.375(5) .
C02S C056 1.389(5) .
C02S C05O 1.377(6) .
C02S C074 1.510(5) .
C02T H02T 0.9500 .
C02T C045 1.397(5) .
C02U C02Y 1.405(5) .
C02U C03A 1.391(5) .
C02V H02V 0.9500 .
C02V C036 1.390(5) .
C02V C050 1.387(5) .
C02W C053 1.397(5) .
C02W C05J 1.507(5) .
C02W C06B 1.397(5) .
C02X C03O 1.386(5) .
C02X C04H 1.393(5) .
C02X C064 1.507(5) .
C02Y H02Y 0.9500 .
C02Z C06I 1.384(6) .
C02Z C06M 1.392(6) .
C02Z C078 1.500(5) .
C030 H030 0.9500 .
C030 C038 1.369(5) .
C030 C03C 1.406(5) .
C031 H031 0.9500 .
C031 C049 1.374(5) .
C031 C061 1.402(5) .
C032 H032 0.9500 .
C032 C03O 1.375(5) .
C033 C057 1.513(5) .
C034 H034 0.9500 .
C034 C03R 1.406(5) .
C035 C048 1.512(5) .
C036 C047 1.472(5) .
C036 C052 1.403(5) .
C037 C03Q 1.470(5) .
C037 C058 1.392(5) .
C037 C05C 1.403(5) .
C038 H038 0.9500 .
C038 C03N 1.397(5) .
C039 H039 0.9500 .
C039 C03I 1.387(5) .
C03A H03A 0.9500 .
C03B H03B 0.9500 .
C03B C03U 1.396(5) .
C03B C04D 1.386(5) .
C03C C03I 1.479(5) .
C03D C03Z 1.469(5) .
C03D C041 1.392(5) .
C03D C04M 1.398(5) .
C03E H03E 0.9500 .
C03E C03H 1.454(5) .
C03G C061 1.472(5) .
C03H C051 1.399(5) .
C03H C05E 1.398(5) .
C03J H03J 0.9500 .
C03J C04K 1.371(5) .
C03K C03L 1.387(6) .
C03K C045 1.372(6) .
C03K C06Z 1.520(5) .
C03L H03L 0.9500 .
C03L C05Q 1.384(5) .
C03M C03Y 1.389(5) .
C03M C04X 1.392(5) .
C03M C06Y 1.517(5) .
C03N C03S 1.408(5) .
C03N C042 1.453(5) .
C03O H03O 0.9500 .
C03P H03P 0.9500 .
C03P C04M 1.361(5) .
C03Q C04U 1.398(5) .
C03Q C05N 1.389(5) .
C03R C04G 1.458(5) .
C03R C05P 1.390(5) .
C03S H03S 0.9500 .
C03T C04B 1.408(5) .
C03U C05K 1.458(5) .
C03U C06U 1.390(5) .
C03V C044 1.462(5) .
C03V C04I 1.382(5) .
C03V C04Q 1.399(5) .
C03W H03W 0.9500 .
C03W C03X 1.394(5) .
C03W C053 1.381(5) .
C03X C05X 1.396(5) .
C03X C073 1.515(5) .
C03Y H03Y 0.9500 .
C03Y C040 1.388(5) .
C040 H040 0.9500 .
C041 H041 0.9500 .
C041 C05F 1.377(5) .
C042 H042 0.9500 .
C043 H043 0.9500 .
C043 C061 1.389(5) .
C043 C06D 1.373(5) .
C044 H044 0.9500 .
C045 H045 0.9500 .
C046 H046 0.9500 .
C046 C04L 1.393(6) .
C046 C06I 1.379(5) .
C047 C04C 1.402(5) .
C047 C06H 1.390(5) .
C048 H04A 0.9900 .
C048 H04D 0.9900 .
C049 H049 0.9500 .
C04A H04E 0.9500 .
C04A C06G 1.466(5) .
C04B H04B 0.9500 .
C04C H04C 0.9500 .
C04C C05G 1.372(5) .
C04D H04F 0.9500 .
C04D C05I 1.381(5) .
C04E C05J 1.515(5) .
C04F H04G 0.9900 .
C04F H04H 0.9900 .
C04F C059 1.515(5) .
C04G H04L 0.9500 .
C04H H04M 0.9500 .
C04H C04S 1.371(5) .
C04I H04I 0.9500 .
C04I C058 1.387(5) .
C04J H04J 0.9500 .
C04J C05D 1.385(5) .
C04K H04K 0.9500 .
C04K C04N 1.399(5) .
C04L C05U 1.389(5) .
C04L C068 1.506(5) .
C04M H04N 0.9500 .
C04N C05D 1.385(5) .
C04N C06E 1.513(5) .
C04O H04O 0.9500 .
C04O C05L 1.391(5) .
C04O C05T 1.391(6) .
C04P H04P 0.9500 .
C04P C04V 1.380(5) .
C04P C056 1.394(5) .
C04Q H04Q 0.9500 .
C04Q C05C 1.369(5) .
C04S H04S 0.9500 .
C04T C04W 1.476(5) .
C04T C05W 1.397(5) .
C04T C06O 1.390(5) .
C04U H04U 0.9500 .
C04U C065 1.374(5) .
C04V C06F 1.395(5) .
C04V C06P 1.508(5) .
C04W C05H 1.392(5) .
C04W C06A 1.400(5) .
C04X H04X 0.9500 .
C04X C05Y 1.381(6) .
C04Y H04Y 0.9500 .
C04Y C055 1.470(5) .
C04Z H04Z 0.9500 .
C04Z C05H 1.383(5) .
C04Z C06G 1.386(5) .
C050 H050 0.9500 .
C050 C055 1.381(5) .
C051 H051 0.9500 .
C052 H052 0.9500 .
C052 C062 1.364(5) .
C053 H053 0.9500 .
C054 C05I 1.477(5) .
C054 C05M 1.394(5) .
C054 C069 1.391(5) .
C055 C062 1.397(5) .
C056 H056 0.9500 .
C057 H05A 0.9900 .
C057 H05B 0.9900 .
C058 H058 0.9500 .
C05A H05C 0.9500 .
C05A C05S 1.391(5) .
N05B C07F 1.165(6) .
C05C H05D 0.9500 .
C05D H05E 0.9500 .
C05E H05F 0.9500 .
C05F H05K 0.9500 .
C05G H05G 0.9500 .
C05H H05H 0.9500 .
C05I C05V 1.411(5) .
C05J H05I 0.9900 .
C05J H05J 0.9900 .
C05K H05M 0.9500 .
C05L H05L 0.9500 .
C05M H05P 0.9500 .
C05M C06L 1.376(5) .
C05N H05N 0.9500 .
C05N C06K 1.368(5) .
C05O H05O 0.9500 .
C05O C06F 1.392(5) .
C05P H05R 0.9500 .
C05Q H05Q 0.9500 .
C05S H05S 0.9500 .
C05S C05T 1.379(6) .
C05T C071 1.504(5) .
C05U H05U 0.9500 .
C05U C06M 1.385(6) .
C05V H05V 0.9500 .
C05V C06U 1.366(5) .
C05W H05W 0.9500 .
C05W C06R 1.375(5) .
C05X H05X 0.9500 .
C05X C06B 1.380(5) .
C05Y H05Y 0.9500 .
N05Z C07D 1.160(6) .
C060 C06E 1.502(5) .
C062 H062 0.9500 .
C063 C064 1.518(5) .
C064 H06Q 0.9900 .
C064 H06S 0.9900 .
C065 H065 0.9500 .
C067 H067 0.9500 .
C067 C06A 1.372(5) .
C067 C06G 1.399(5) .
C068 H06U 0.9900 .
C068 H06V 0.9900 .
C069 H069 0.9500 .
C069 C06C 1.361(6) .
C06A H06G 0.9500 .
C06B H06I 0.9500 .
C06C H06W 0.9500 .
C06D H06J 0.9500 .
C06E H06E 0.9900 .
C06E H06F 0.9900 .
C06F H06L 0.9500 .
C06H H06H 0.9500 .
C06H C06T 1.365(5) .
C06I H06X 0.9500 .
C06J H06M 0.9500 .
C06J C06O 1.364(6) .
C06K H06K 0.9500 .
C06L H06Y 0.9500 .
C06M H06Z 0.9500 .
C06O H06O 0.9500 .
C06P H06N 0.9900 .
C06P H06P 0.9900 .
C06R H06R 0.9500 .
N06S C07R 1.106(6) .
C06T H06T 0.9500 .
C06U H06 0.9500 .
N06V C07A 1.134(6) .
C06X C06Y 1.498(6) .
C06Y H06A 0.9900 .
C06Y H06B 0.9900 .
C06Z H06C 0.9900 .
C06Z H06D 0.9900 .
C071 H07A 0.9900 .
C071 H07B 0.9900 .
N072 C07C 1.138(6) .
C073 H07C 0.9900 .
C073 H07D 0.9900 .
C073 C079 1.507(6) .
C074 H07E 0.9900 .
C074 H07F 0.9900 .
N076 C07Q 1.123(6) .
C078 H07G 0.9900 .
C078 H07H 0.9900 .
C07A C07N 1.436(7) .
N07B C07O 1.109(6) .
C07C C07E 1.447(7) .
C07D C07V 1.450(7) .
C07E H07R 0.9800 .
C07E H07S 0.9800 .
C07E H07T 0.9800 .
C07F C07X 1.446(7) .
N07G C07M 1.156(7) .
N07H C07J 1.135(6) .
C07J C07Y 1.434(7) .
C07M C081 1.446(8) .
C07N H07O 0.9800 .
C07N H07P 0.9800 .
C07N H07Q 0.9800 .
C07O C080 1.460(7) .
C07Q C083 1.435(8) .
C07R C086 1.452(8) .
N07S C07U 1.127(7) .
C07U C082 1.475(8) .
C07V H07L 0.9800 .
C07V H07M 0.9800 .
C07V H07N 0.9800 .
N07W C07Z 1.169(8) .
C07X H07I 0.9800 .
C07X H07J 0.9800 .
C07X H07K 0.9800 .
C07Y H07U 0.9800 .
C07Y H07V 0.9800 .
C07Y H07W 0.9800 .
C07Z C088 1.466(10) .
C080 H08G 0.9800 .
C080 H08H 0.9800 .
C080 H08I 0.9800 .
C081 H08J 0.9800 .
C081 H08K 0.9800 .
C081 H08L 0.9800 .
C082 H08M 0.9800 .
C082 H08N 0.9800 .
C082 H08O 0.9800 .
C083 H08D 0.9800 .
C083 H08E 0.9800 .
C083 H08F 0.9800 .
C084 N085 1.168(9) .
C084 C087 1.430(10) .
C086 H08A 0.9800 .
C086 H08B 0.9800 .
C086 H08C 0.9800 .
C087 H08S 0.9800 .
C087 H08T 0.9800 .
C087 H08U 0.9800 .
C088 H08P 0.9800 .
C088 H08Q 0.9800 .
C088 H08R 0.9800 .
