#------------------------------------------------------------------------------
#$Date: 2024-06-28 11:32:51 +0200 (Fri 28 de Jun de 2024) $
#$Revision: 292638 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/82/7248211.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_7248211
loop_
_publ_author_name
'Chen, Meiling'
'Chen, Yuzhuo'
'Li, Yan'
'Lin, Yuhong'
'Wu, Yunan'
_publ_section_title
;
 Efficient orange and red thermally activated delayed fluorescence
 materials based on 1,8-naphthalimide derivatives
;
_journal_issue                   10
_journal_name_full               'RSC Advances'
_journal_page_first              6494
_journal_page_last               6500
_journal_paper_doi               10.1039/D3RA08969J
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C36 H24 N2 O2'
_chemical_formula_sum            'C36 H24 N2 O2'
_chemical_formula_weight         516.57
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-04-03 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                102.495(5)
_cell_angle_beta                 95.298(4)
_cell_angle_gamma                105.416(3)
_cell_formula_units_Z            6
_cell_length_a                   10.9035(4)
_cell_length_b                   16.1895(6)
_cell_length_c                   24.4187(17)
_cell_measurement_reflns_used    4738
_cell_measurement_temperature    291.7(6)
_cell_measurement_theta_max      74.3260
_cell_measurement_theta_min      3.8300
_cell_volume                     4005.2(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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_environment      air
_diffrn_ambient_temperature      291.7(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00  -2.00   1.00   10.00    --  -41.14 125.00  60.00   90
  2  ω   -117.00 -12.00   1.00   10.00    --  -41.14 -77.00   0.00  105
  3  ω   -114.00 -14.00   1.00   10.00    --  -41.14 -57.00-120.00  100
  4  ω     29.00 109.00   1.00   30.00    --  109.40 -94.00  30.00   80
  5  ω     36.00 117.00   1.00   30.00    --  109.40-125.00 -30.00   81
  6  ω     94.00 177.00   1.00   30.00    --  109.40  30.00 150.00   83
  7  ω     39.00 117.00   1.00   30.00    --  109.40-125.00 -90.00   78
  8  ω     42.00 138.00   1.00   30.00    --  109.40 -61.00  60.00   96
  9  ω     59.00 174.00   1.00   30.00    --  109.40  15.00 -90.00  115
 10  ω    103.00 177.00   1.00   30.00    --  109.40 125.00  90.00   74
 11  ω     33.00 103.00   1.00   30.00    --  109.40 -30.00 -30.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1463020000
_diffrn_orient_matrix_UB_12      0.0389865000
_diffrn_orient_matrix_UB_13      0.0028287000
_diffrn_orient_matrix_UB_21      -0.0179973000
_diffrn_orient_matrix_UB_22      -0.0205273000
_diffrn_orient_matrix_UB_23      -0.0653487000
_diffrn_orient_matrix_UB_31      -0.0176436000
_diffrn_orient_matrix_UB_32      0.0919630000
_diffrn_orient_matrix_UB_33      0.0024293000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24159
_diffrn_reflns_point_group_measured_fraction_full 0.568
_diffrn_reflns_point_group_measured_fraction_max 0.541
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.902
_diffrn_reflns_theta_min         3.756
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       plate
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -1.0(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.384
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2161
_refine_ls_number_reflns         17835
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.384
_refine_ls_R_factor_all          0.1625
_refine_ls_R_factor_gt           0.1377
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3838
_refine_ls_wR_factor_ref         0.4112
_reflns_Friedel_coverage         0.143
_reflns_Friedel_fraction_full    0.150
_reflns_Friedel_fraction_max     0.136
_reflns_number_gt                12059
_reflns_number_total             17835
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra08969j2.cif
_cod_data_source_block           19010209
_cod_depositor_comments
;

2024-06-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C216 H144 N12 O12'
_cod_original_formula_weight         3099.42
_cod_original_formula_moiety         '6(C36 H24 N2 O2)'
_cod_original_formula_units_Z            1
_cod_database_code               7248211
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N'
_chemical_oxdiff_usercomment     PhbITPA
_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   0.969
_shelx_estimated_absorpt_t_min   0.884
_reflns_odcompleteness_completeness 98.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.46
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00C(H00C), C00G(H00G), C00L(H00L), C00P(H00P), C00X(H00X),
 C014(H014), C015(H015), C017(H017), C01A(H01A), C01C(H01C), C01E(H01E),
 C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01K(H01K), C01L(H01L),
 C01N(H01N), C01O(H01O), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V),
 C01Y(H01Y), C020(H020), C022(H022), C025(H025), C026(H026), C027(H027),
 C028(H028), C029(H029), C02D(H02D), C02F(H02F), C02H(H02H), C02I(H02I),
 C02L(H02L), C02N(H02N), C02O(H02O), C02R(H02R), C02S(H02S), C02W(H02W),
 C02Y(H02Y), C030(H030), C032(H032), C033(H033), C034(H034), C035(H035),
 C037(H037), C038(H038), C039(H039), C03A(H03A), C03B(H03B), C03C(H03C),
 C03E(H03E), C03F(H03F), C03G(H03G), C03I(H03I), C03K(H03K), C03L(H03L),
 C03M(H03M), C03Q(H03Q), C03S(H03S), C03T(H03T), C03X(H03X), C03Y(H03Y),
 C03Z(H03Z), C040(H040), C041(H041), C044(H044), C045(H045), C048(H048),
 C049(H049), C04B(H04B), C04C(H04C), C04F(H04F), C04G(H04G), C04H(H04H),
 C04I(H04I), C04J(H04J), C04K(H04K), C04L(H04L), C04M(H04M), C04N(H04N),
 C04O(H04O), C04P(H04P), C04Q(H04Q), C04R(H04R), C04S(H04S), C04U(H04U),
 C04X(H04X), C04Y(H04Y), C050(H050), C051(H051), C052(H052), C053(H053),
 C056(H056), C057(H057), C058(H058), C059(H059), C05A(H05A), C05B(H05B),
 C05C(H05C), C05D(H05D), C05E(H05E), C05F(H05F), C05H(H05H), C05I(H05I),
 C05J(H05J), C05K(H05K), C05L(H05L), C05M(H05M), C05N(H05N), C05O(H05O),
 C05P(H05P), C05R(H05R), C05S(H05S), C05T(H05T), C05U(H05U), C05W(H05W),
 C05Y(H05Y), C05Z(H05Z), C060(H060), C061(H061), C063(H063), C064(H064),
 C065(H065), C066(H066), C067(H067), C068(H068), C069(H069), C06A(H06A),
 C06D(H06D), C06E(H06E), C06F(H06F), C06G(H06G), C06H(H06H), C06I(H06I),
 C06J(H06J), C06K(H06K), C06L(H06L), C1(H1), C2(H2), C5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.821
_oxdiff_exptl_absorpt_empirical_full_min 0.531
loop_
_space_group_symop_operation_xyz
'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
O001 O -0.9518(9) -0.7964(6) -0.4015(4) 0.063(2) Uani 1 1 d . . . . .
O002 O 0.2774(8) 0.0976(5) -0.4017(4) 0.062(2) Uani 1 1 d . . . . .
C003 C -0.4368(10) -0.6347(7) -0.6715(5) 0.051(2) Uani 1 1 d . . . . .
O004 O -0.5212(9) -0.3704(5) -0.6010(4) 0.062(2) Uani 1 1 d . . . . .
O005 O -0.5933(9) -1.0971(6) -0.6284(4) 0.069(2) Uani 1 1 d . . . . .
C006 C -0.4107(10) -0.2836(7) -0.6734(5) 0.049(2) Uani 1 1 d . . . . .
O007 O -0.2493(10) -0.1176(7) -0.6230(4) 0.075(3) Uani 1 1 d . . . . .
C008 C -0.9980(14) -0.8384(8) -0.5807(6) 0.061(3) Uani 1 1 d . . . . .
H008 H -1.0560 -0.8893 -0.6046 0.074 Uiso 1 1 calc R . . . .
N009 N -0.4234(8) -0.6201(6) -0.6104(4) 0.0481(19) Uani 1 1 d . . . . .
N00A N -0.4456(8) -0.9628(6) -0.6166(4) 0.051(2) Uani 1 1 d . . . . .
O00B O 0.0255(8) -0.1645(6) -0.3814(4) 0.065(2) Uani 1 1 d . . . . .
C00C C 0.1950(11) -0.3404(7) -0.5775(5) 0.052(2) Uani 1 1 d . . . . .
H00C H 0.2374 -0.3057 -0.5997 0.063 Uiso 1 1 calc R . . . .
O00D O -0.5586(8) -0.7596(5) -0.6212(4) 0.0612(19) Uani 1 1 d . . . . .
C00E C -0.9357(10) -0.7942(8) -0.6662(5) 0.052(2) Uani 1 1 d . . . . .
N00F N -0.9869(12) -0.8483(10) -0.8465(5) 0.072(3) Uani 1 1 d . . . . .
C00G C -0.2033(10) -0.0587(7) -0.4111(5) 0.047(2) Uani 1 1 d . . . . .
H00G H -0.1838 -0.0350 -0.3720 0.057 Uiso 1 1 calc R . . . .
C00H C 0.0756(11) -0.4488(8) -0.6678(5) 0.052(2) Uani 1 1 d . . . . .
N00I N 0.0254(11) -0.5054(9) -0.8473(5) 0.066(3) Uani 1 1 d . . . . .
C00J C -0.8379(10) -0.6948(7) -0.5668(5) 0.050(2) Uani 1 1 d . . . . .
N00K N -0.0163(10) -0.1840(8) -0.8490(4) 0.064(3) Uani 1 1 d . . . . .
C00L C -0.3862(18) -0.3834(10) -0.7570(7) 0.081(4) Uani 1 1 d . . . . .
H00L H -0.3510 -0.4266 -0.7746 0.097 Uiso 1 1 calc R . . . .
C00M C -0.2647(9) -0.1280(6) -0.5297(5) 0.048(2) Uani 1 1 d . . . . .
C00N C -0.4568(11) -0.9742(7) -0.6779(6) 0.055(3) Uani 1 1 d . . . . .
C00O C 0.0422(8) -0.4759(6) -0.5699(5) 0.042(2) Uani 1 1 d . . . . .
C00P C 0.1801(10) 0.0099(7) -0.5820(5) 0.053(2) Uani 1 1 d . . . . .
H00P H 0.2118 0.0472 -0.6048 0.064 Uiso 1 1 calc R . . . .
N00Q N 0.1374(8) -0.3776(6) -0.3886(4) 0.0468(19) Uani 1 1 d . . . . .
C00R C -0.4424(10) -0.2981(7) -0.5796(5) 0.049(2) Uani 1 1 d . . . . .
C00S C -0.7405(9) -0.6080(6) -0.4712(5) 0.049(2) Uani 1 1 d . . . . .
C00T C -0.7221(10) -0.5932(7) -0.4082(5) 0.046(2) Uani 1 1 d . . . . .
C00U C 0.0708(9) -0.1214(7) -0.4139(5) 0.049(2) Uani 1 1 d . . . . .
N00V N -0.3799(9) -0.2464(6) -0.6117(4) 0.051(2) Uani 1 1 d . . . . .
O00W O 0.2751(9) -0.2507(6) -0.3996(4) 0.065(2) Uani 1 1 d . . . . .
C00X C -0.3828(17) -0.6971(10) -0.7006(7) 0.078(4) Uani 1 1 d . . . . .
H00X H -0.3351 -0.7246 -0.6811 0.094 Uiso 1 1 calc R . . . .
C00Y C 0.1691(10) -0.0110(7) -0.4869(5) 0.048(2) Uani 1 1 d . . . . .
O00Z O 0.0060(9) -0.5052(6) -0.3775(4) 0.068(2) Uani 1 1 d . . . . .
O010 O -0.2974(9) -0.8299(6) -0.6041(4) 0.066(2) Uani 1 1 d . . . . .
C011 C -0.3235(10) -0.8460(7) -0.4004(5) 0.050(2) Uani 1 1 d . . . . .
O012 O -0.6534(10) -0.5298(6) -0.3751(5) 0.073(3) Uani 1 1 d . . . . .
C013 C -0.3214(9) -0.1782(6) -0.4923(5) 0.044(2) Uani 1 1 d . . . . .
C014 C 0.2208(11) -0.3112(7) -0.5200(5) 0.055(3) Uani 1 1 d . . . . .
H014 H 0.2790 -0.2556 -0.5039 0.066 Uiso 1 1 calc R . . . .
C015 C -0.4957(13) -0.2583(9) -0.7055(6) 0.065(3) Uani 1 1 d . . . . .
H015 H -0.5327 -0.2161 -0.6880 0.078 Uiso 1 1 calc R . . . .
C016 C -0.3487(8) -0.5345(7) -0.5773(5) 0.048(2) Uani 1 1 d . . . . .
C017 C 0.0735(12) -0.2046(9) -0.7590(6) 0.062(3) Uani 1 1 d . . . . .
H017 H 0.0911 -0.2548 -0.7792 0.075 Uiso 1 1 calc R . . . .
C018 C 0.0774(11) -0.1040(9) -0.6702(5) 0.057(3) Uani 1 1 d . . . . .
C019 C -0.1054(11) -0.4431(8) -0.1300(5) 0.055(3) Uani 1 1 d . . . . .
C01A C -0.0964(9) -0.6122(7) -0.5550(5) 0.050(2) Uani 1 1 d . . . . .
H01A H -0.1511 -0.6692 -0.5707 0.060 Uiso 1 1 calc R . . . .
O01B O -0.2959(8) -0.4777(6) -0.6001(4) 0.064(2) Uani 1 1 d . . . . .
C01C C -0.6836(11) -0.5491(7) -0.5512(6) 0.056(3) Uani 1 1 d . . . . .
H01C H -0.6392 -0.5036 -0.5660 0.067 Uiso 1 1 calc R . . . .
C01D C 0.1643(9) -0.3604(6) -0.4846(5) 0.042(2) Uani 1 1 d . . . . .
C01E C -0.3791(14) -1.0164(10) -0.7076(7) 0.074(4) Uani 1 1 d . . . . .
H01E H -0.3246 -1.0403 -0.6887 0.089 Uiso 1 1 calc R . . . .
C01F C -0.1481(13) -0.4417(10) -0.8669(6) 0.064(3) Uani 1 1 d . . . . .
H01F H -0.1190 -0.3982 -0.8329 0.077 Uiso 1 1 calc R . . . .
C01G C -0.0685(12) -0.5804(7) -0.4966(6) 0.059(3) Uani 1 1 d . . . . .
H01G H -0.1057 -0.6149 -0.4731 0.071 Uiso 1 1 calc R . . . .
C01H C 0.1642(12) -0.4551(10) -0.7559(6) 0.065(3) Uani 1 1 d . . . . .
H01H H 0.2355 -0.4476 -0.7745 0.078 Uiso 1 1 calc R . . . .
C01I C -0.7662(11) -0.6263(8) -0.5876(5) 0.051(2) Uani 1 1 d . . . . .
H01I H -0.7739 -0.6325 -0.6267 0.061 Uiso 1 1 calc R . . . .
C01J C -0.3393(9) -0.5211(7) -0.5157(5) 0.047(2) Uani 1 1 d . . . . .
C01K C -0.3545(15) -0.3476(10) -0.6984(7) 0.070(3) Uani 1 1 d . . . . .
H01K H -0.2974 -0.3659 -0.6766 0.084 Uiso 1 1 calc R . . . .
C01L C -0.5732(12) -1.0843(7) -0.5119(6) 0.060(3) Uani 1 1 d . . . . .
H01L H -0.6270 -1.1366 -0.5361 0.072 Uiso 1 1 calc R . . . .
C01M C 0.1074(9) -0.0742(7) -0.6063(5) 0.049(2) Uani 1 1 d . . . . .
C01N C -0.0501(12) -0.4826(9) -0.6991(6) 0.062(3) Uani 1 1 d . . . . .
H01N H -0.1217 -0.4915 -0.6807 0.075 Uiso 1 1 calc R . . . .
C01O C -0.5287(16) -0.2939(12) -0.7640(7) 0.081(4) Uani 1 1 d . . . . .
H01O H -0.5886 -0.2772 -0.7855 0.097 Uiso 1 1 calc R . . . .
C01P C -0.4231(9) -0.9389(7) -0.4975(5) 0.044(2) Uani 1 1 d . . . . .
C01Q C -0.2919(10) -0.1594(7) -0.5921(5) 0.048(2) Uani 1 1 d . . . . .
C01R C -0.8876(10) -0.7403(8) -0.4232(6) 0.055(3) Uani 1 1 d . . . . .
C01S C -0.8497(12) -0.8014(10) -0.7561(6) 0.064(3) Uani 1 1 d . . . . .
H01S H -0.7784 -0.7913 -0.7746 0.077 Uiso 1 1 calc R . . . .
C01T C 0.2090(9) 0.0426(6) -0.5206(5) 0.048(2) Uani 1 1 d . . . . .
H01T H 0.2558 0.1015 -0.5046 0.058 Uiso 1 1 calc R . . . .
C01U C -0.403(3) -0.7168(14) -0.7604(9) 0.109(7) Uani 1 1 d . . . . .
H01U H -0.3702 -0.7584 -0.7818 0.131 Uiso 1 1 calc R . . . .
C01V C -0.5362(9) -0.7406(6) -0.5044(5) 0.051(2) Uani 1 1 d . . . . .
H01V H -0.5839 -0.7950 -0.5283 0.061 Uiso 1 1 calc R . . . .
C01W C -0.0822(12) -0.5054(8) -0.8808(6) 0.059(3) Uani 1 1 d . . . . .
C01X C 0.2063(9) 0.0238(7) -0.4259(5) 0.048(2) Uani 1 1 d . . . . .
C01Y C -0.0723(9) -0.2701(6) -0.5581(5) 0.053(2) Uani 1 1 d . . . . .
H01Y H -0.1286 -0.3267 -0.5730 0.063 Uiso 1 1 calc R . . . .
C01Z C 0.0492(11) -0.4633(8) -0.4109(6) 0.054(3) Uani 1 1 d . . . . .
C020 C -0.0088(14) -0.0818(9) -0.7587(6) 0.066(3) Uani 1 1 d . . . . .
H020 H -0.0474 -0.0496 -0.7783 0.080 Uiso 1 1 calc R . . . .
C021 C 0.1048(10) -0.4225(7) -0.6035(5) 0.051(3) Uani 1 1 d . . . . .
C022 C -1.0775(10) -0.8431(8) -0.7584(5) 0.057(3) Uani 1 1 d . . . . .
H022 H -1.1599 -0.8627 -0.7794 0.068 Uiso 1 1 calc R . . . .
C023 C -0.4136(10) -0.2633(6) -0.5166(5) 0.046(2) Uani 1 1 d . . . . .
C024 C -0.3077(9) -0.4932(7) -0.3953(5) 0.050(2) Uani 1 1 d . . . . .
C025 C 0.1808(11) -0.4341(9) -0.6966(6) 0.063(3) Uani 1 1 d . . . . .
H025 H 0.2636 -0.4098 -0.6759 0.076 Uiso 1 1 calc R . . . .
C026 C -1.0627(10) -0.8248(9) -0.6995(6) 0.061(3) Uani 1 1 d . . . . .
H026 H -1.1349 -0.8324 -0.6815 0.073 Uiso 1 1 calc R . . . .
C027 C -0.5813(16) -0.0952(17) -0.0698(8) 0.103(7) Uani 1 1 d . . . . .
H027 H -0.6499 -0.0899 -0.0507 0.123 Uiso 1 1 calc R . . . .
C028 C -0.1011(12) -0.4876(9) -0.0861(6) 0.064(3) Uani 1 1 d . . . . .
H028 H -0.1780 -0.5122 -0.0741 0.077 Uiso 1 1 calc R . . . .
C029 C -0.3818(17) -1.0232(12) -0.7633(7) 0.085(5) Uani 1 1 d . . . . .
H029 H -0.3295 -1.0511 -0.7834 0.102 Uiso 1 1 calc R . . . .
C02A C -0.3495(9) -0.8727(6) -0.5208(5) 0.045(2) Uani 1 1 d . . . . .
C02B C -0.3134(10) -0.4139(9) -0.1218(6) 0.061(3) Uani 1 1 d . . . . .
C02C C 0.0611(8) -0.1299(6) -0.5718(5) 0.049(2) Uani 1 1 d . . . . .
C02D C -0.8334(10) -0.7843(10) -0.6950(6) 0.067(3) Uani 1 1 d . . . . .
H02D H -0.7505 -0.7660 -0.6745 0.080 Uiso 1 1 calc R . . . .
C02E C -0.5060(10) -1.0185(7) -0.5342(5) 0.048(2) Uani 1 1 d . . . . .
C02F C 0.0240(14) -0.0552(9) -0.6998(6) 0.068(3) Uani 1 1 d . . . . .
H02F H 0.0095 -0.0036 -0.6801 0.081 Uiso 1 1 calc R . . . .
N02G N 0.1552(7) -0.0339(5) -0.3914(4) 0.0446(18) Uani 1 1 d . . . . .
C02H C -0.0641(11) -0.5022(8) -0.7575(5) 0.056(3) Uani 1 1 d . . . . .
H02H H -0.1465 -0.5262 -0.7784 0.068 Uiso 1 1 calc R . . . .
C02I C -0.5373(18) -0.0393(13) -0.0995(8) 0.089(5) Uani 1 1 d . . . . .
H02I H -0.5771 0.0045 -0.1011 0.107 Uiso 1 1 calc R . . . .
C02J C -0.3982(8) -0.5915(6) -0.4917(5) 0.042(2) Uani 1 1 d . . . . .
C02K C 0.1332(12) -0.5140(11) -0.8742(6) 0.069(3) Uani 1 1 d . . . . .
C02L C -0.506(2) -0.7776(14) -0.0621(8) 0.097(6) Uani 1 1 d . . . . .
H02L H -0.5378 -0.8108 -0.0371 0.117 Uiso 1 1 calc R . . . .
C02M C -0.8249(9) -0.6854(7) -0.5082(5) 0.047(2) Uani 1 1 d . . . . .
C02N C -0.5068(16) -0.5910(12) -0.6990(7) 0.083(4) Uani 1 1 d . . . . .
H02N H -0.5419 -0.5513 -0.6771 0.099 Uiso 1 1 calc R . . . .
C02O C -0.9870(11) -0.8243(7) -0.5205(6) 0.057(3) Uani 1 1 d . . . . .
H02O H -1.0399 -0.8656 -0.5052 0.069 Uiso 1 1 calc R . . . .
C02P C 0.0157(9) -0.4965(6) -0.4735(5) 0.042(2) Uani 1 1 d . . . . .
C02Q C 0.0404(9) -0.1546(6) -0.4761(4) 0.045(2) Uani 1 1 d . . . . .
C02R C -0.5290(9) -0.7276(7) -0.4452(5) 0.055(2) Uani 1 1 d . . . . .
H02R H -0.5752 -0.7724 -0.4303 0.066 Uiso 1 1 calc R . . . .
C02S C 0.0059(15) -0.4962(10) -0.0614(7) 0.075(4) Uani 1 1 d . . . . .
H02S H 0.0048 -0.5212 -0.0305 0.090 Uiso 1 1 calc R . . . .
C02T C -0.8999(10) -0.7508(7) -0.4852(5) 0.047(2) Uani 1 1 d . . . . .
N02U N -0.8003(9) -0.6643(6) -0.3877(4) 0.052(2) Uani 1 1 d . . . . .
C02V C 0.0922(7) -0.0983(6) -0.5117(4) 0.0397(19) Uani 1 1 d . . . . .
C02W C 0.1052(12) -0.1785(8) -0.6995(5) 0.060(3) Uani 1 1 d . . . . .
H02W H 0.1441 -0.2107 -0.6801 0.072 Uiso 1 1 calc R . . . .
C02X C -0.3582(10) -0.8839(7) -0.5820(5) 0.047(2) Uani 1 1 d . . . . .
C02Y C -0.8437(13) -0.9382(11) -0.8690(6) 0.071(3) Uani 1 1 d . . . . .
H02Y H -0.8792 -0.9741 -0.8459 0.085 Uiso 1 1 calc R . . . .
C02Z C -0.5178(11) -1.0309(7) -0.5959(6) 0.056(3) Uani 1 1 d . . . . .
C030 C -0.0370(10) -0.2375(7) -0.4993(5) 0.054(2) Uani 1 1 d . . . . .
H030 H -0.0677 -0.2737 -0.4757 0.065 Uiso 1 1 calc R . . . .
C031 C -0.4745(8) -0.6748(6) -0.5270(4) 0.0416(18) Uani 1 1 d . . . . .
C032 C -0.4548(10) -0.6497(8) -0.4095(5) 0.053(2) Uani 1 1 d . . . . .
H032 H -0.4491 -0.6428 -0.3704 0.064 Uiso 1 1 calc R . . . .
C033 C -0.0026(15) -0.0480(11) -0.0350(6) 0.074(4) Uani 1 1 d . . . . .
H033 H 0.0282 -0.0032 -0.0017 0.089 Uiso 1 1 calc R . . . .
C034 C -0.2634(10) -0.7989(6) -0.4849(5) 0.049(2) Uani 1 1 d . . . . .
H034 H -0.2128 -0.7566 -0.5003 0.059 Uiso 1 1 calc R . . . .
C035 C -0.2561(13) -0.4264(8) -0.4214(6) 0.064(3) Uani 1 1 d . . . . .
H035 H -0.2092 -0.3705 -0.3993 0.077 Uiso 1 1 calc R . . . .
C036 C -0.8864(13) -0.8681(10) -0.8764(5) 0.067(3) Uani 1 1 d . . . . .
C037 C -0.4197(11) -0.8349(9) -0.3091(5) 0.059(3) Uani 1 1 d . . . . .
H037 H -0.5024 -0.8534 -0.3298 0.071 Uiso 1 1 calc R . . . .
C038 C -0.2742(10) -0.4430(7) -0.4815(5) 0.054(2) Uani 1 1 d . . . . .
H038 H -0.2388 -0.3969 -0.4977 0.065 Uiso 1 1 calc R . . . .
C039 C -0.6672(11) -0.5397(7) -0.4929(5) 0.052(2) Uani 1 1 d . . . . .
H039 H -0.6092 -0.4893 -0.4685 0.062 Uiso 1 1 calc R . . . .
C03A C -0.2016(10) -0.1397(9) -0.3022(5) 0.059(3) Uani 1 1 d . . . . .
H03A H -0.1306 -0.1313 -0.3210 0.071 Uiso 1 1 calc R . . . .
C03B C 0.0333(14) -0.2615(9) -0.9375(6) 0.067(3) Uani 1 1 d . . . . .
H03B H -0.0541 -0.2871 -0.9513 0.081 Uiso 1 1 calc R . . . .
C03C C -0.1771(9) -0.0438(6) -0.5062(5) 0.046(2) Uani 1 1 d . . . . .
H03C H -0.1370 -0.0105 -0.5297 0.055 Uiso 1 1 calc R . . . .
C03D C -0.2824(11) -0.1301(8) -0.2130(5) 0.054(2) Uani 1 1 d . . . . .
C03E C 0.0151(17) -0.1764(14) -0.0987(7) 0.087(5) Uani 1 1 d . . . . .
H03E H 0.0544 -0.2209 -0.1077 0.105 Uiso 1 1 calc R . . . .
C03F C 0.2064(13) -0.1681(10) -0.8625(7) 0.072(4) Uani 1 1 d . . . . .
H03F H 0.2368 -0.1312 -0.8261 0.086 Uiso 1 1 calc R . . . .
C03G C -0.4418(11) -0.2785(8) -0.4227(5) 0.053(3) Uani 1 1 d . . . . .
H03G H -0.4856 -0.3121 -0.4002 0.064 Uiso 1 1 calc R . . . .
C03H C -0.9712(13) -0.8325(10) -0.7862(5) 0.063(3) Uani 1 1 d . . . . .
C03I C 0.2639(12) -0.3676(8) -0.2988(6) 0.060(3) Uani 1 1 d . . . . .
H03I H 0.3051 -0.4066 -0.3170 0.072 Uiso 1 1 calc R . . . .
N03J N -0.2672(10) -0.1127(9) -0.1552(5) 0.070(3) Uani 1 1 d . . . . .
C03K C -0.3609(14) -0.1977(12) -0.8775(7) 0.081(4) Uani 1 1 d . . . . .
H03K H -0.4374 -0.2214 -0.8650 0.097 Uiso 1 1 calc R . . . .
C03L C -0.544(2) -0.9463(14) -0.7600(8) 0.107(7) Uani 1 1 d . . . . .
H03L H -0.5967 -0.9206 -0.7783 0.128 Uiso 1 1 calc R . . . .
C03M C -0.1318(15) -0.5694(10) -0.9321(6) 0.072(3) Uani 1 1 d . . . . .
H03M H -0.0920 -0.6134 -0.9426 0.087 Uiso 1 1 calc R . . . .
C03N C 0.1970(9) -0.3240(6) -0.4227(5) 0.045(2) Uani 1 1 d . . . . .
C03O C -0.1352(10) -0.1753(9) -0.8744(5) 0.055(3) Uani 1 1 d . . . . .
C03P C 0.0173(13) -0.1571(11) -0.7875(6) 0.069(3) Uani 1 1 d . . . . .
C03Q C -0.1794(11) -0.1211(10) -0.2436(6) 0.067(3) Uani 1 1 d . . . . .
H03Q H -0.0953 -0.1025 -0.2244 0.080 Uiso 1 1 calc R . . . .
C03R C -0.2883(10) -0.1456(7) -0.4340(5) 0.047(2) Uani 1 1 d . . . . .
C03S C -0.548(2) -0.9419(11) -0.7057(8) 0.092(5) Uani 1 1 d . . . . .
H03S H -0.6061 -0.9191 -0.6867 0.110 Uiso 1 1 calc R . . . .
C03T C -0.527(2) -0.6040(15) -0.7577(8) 0.106(7) Uani 1 1 d . . . . .
H03T H -0.5689 -0.5717 -0.7755 0.127 Uiso 1 1 calc R . . . .
C03U C 0.0729(14) -0.2043(8) -0.8822(6) 0.065(3) Uani 1 1 d . . . . .
C03V C -1.0931(13) -0.8366(10) -0.8761(6) 0.069(3) Uani 1 1 d . . . . .
N03W N -0.2215(10) -0.4342(10) -0.1552(5) 0.073(3) Uani 1 1 d . . . . .
C03X C -0.2473(12) -0.2060(9) -0.8516(6) 0.064(3) Uani 1 1 d . . . . .
H03X H -0.2456 -0.2308 -0.8207 0.077 Uiso 1 1 calc R . . . .
C03Y C -0.4962(14) -0.3830(11) -0.0546(9) 0.084(5) Uani 1 1 d . . . . .
H03Y H -0.5575 -0.3728 -0.0321 0.101 Uiso 1 1 calc R . . . .
C03Z C -0.1507(11) -0.0105(7) -0.4470(6) 0.060(3) Uani 1 1 d . . . . .
H03Z H -0.0955 0.0464 -0.4318 0.072 Uiso 1 1 calc R . . . .
C040 C 0.2698(16) -0.0409(10) -0.3016(6) 0.072(4) Uani 1 1 d . . . . .
H040 H 0.3064 -0.0822 -0.3206 0.086 Uiso 1 1 calc R . . . .
C041 C 0.0590(14) -0.1097(13) -0.0484(7) 0.079(4) Uani 1 1 d . . . . .
H041 H 0.1310 -0.1079 -0.0240 0.095 Uiso 1 1 calc R . . . .
C042 C -0.9205(10) -0.7751(8) -0.6032(5) 0.052(3) Uani 1 1 d . . . . .
C043 C -0.4909(9) -0.6898(7) -0.5887(5) 0.047(2) Uani 1 1 d . . . . .
C044 C -0.0453(11) -0.5619(7) -0.5899(6) 0.060(3) Uani 1 1 d . . . . .
H044 H -0.0692 -0.5852 -0.6289 0.072 Uiso 1 1 calc R . . . .
C045 C -0.4701(19) -0.3545(11) -0.7890(7) 0.085(5) Uani 1 1 d . . . . .
H045 H -0.4871 -0.3766 -0.8283 0.102 Uiso 1 1 calc R . . . .
C046 C -0.3497(10) -0.1986(8) -0.3963(5) 0.047(2) Uani 1 1 d . . . . .
C047 C -0.4140(9) -0.9255(7) -0.4367(6) 0.051(3) Uani 1 1 d . . . . .
C048 C -0.5377(13) -0.4341(12) -0.1136(9) 0.084(5) Uani 1 1 d . . . . .
H048 H -0.6246 -0.4556 -0.1293 0.101 Uiso 1 1 calc R . . . .
C049 C -0.4249(17) -0.1682(12) -0.0960(7) 0.083(4) Uani 1 1 d . . . . .
H049 H -0.3894 -0.2142 -0.0953 0.100 Uiso 1 1 calc R . . . .
C04A C 0.0721(8) -0.4439(6) -0.5092(4) 0.0395(19) Uani 1 1 d . . . . .
C04B C -0.0250(10) -0.2201(8) -0.5938(5) 0.052(2) Uani 1 1 d . . . . .
H04B H -0.0478 -0.2435 -0.6329 0.062 Uiso 1 1 calc R . . . .
C04C C -0.4281(10) -0.1797(9) -0.3036(5) 0.061(3) Uani 1 1 d . . . . .
H04C H -0.5121 -0.1971 -0.3228 0.073 Uiso 1 1 calc R . . . .
C04D C 0.0420(13) -0.4871(10) -0.7865(5) 0.066(3) Uani 1 1 d . . . . .
C04E C -0.1626(16) -0.7939(9) -0.1299(6) 0.071(4) Uani 1 1 d . . . . .
C04F C 0.1206(13) -0.4674(11) -0.0820(7) 0.074(4) Uani 1 1 d . . . . .
H04F H 0.1954 -0.4774 -0.0671 0.089 Uiso 1 1 calc R . . . .
C04G C -0.1921(12) -0.7918(11) -0.3055(6) 0.067(3) Uani 1 1 d . . . . .
H04G H -0.1195 -0.7835 -0.3233 0.080 Uiso 1 1 calc R . . . .
C04H C -0.5012(19) -0.6580(13) -0.1054(8) 0.090(5) Uani 1 1 d . . . . .
H04H H -0.5278 -0.6092 -0.1089 0.109 Uiso 1 1 calc R . . . .
C04I C -0.5616(11) -1.0732(8) -0.4539(6) 0.060(3) Uani 1 1 d . . . . .
H04I H -0.6078 -1.1185 -0.4394 0.072 Uiso 1 1 calc R . . . .
C04J C -0.3718(16) -0.3510(11) -0.0326(7) 0.076(4) Uani 1 1 d . . . . .
H04J H -0.3464 -0.3200 0.0053 0.091 Uiso 1 1 calc R . . . .
C04K C -0.4855(12) -0.9992(8) -0.4181(7) 0.065(3) Uani 1 1 d . . . . .
H04K H -0.4786 -0.9952 -0.3793 0.078 Uiso 1 1 calc R . . . .
C04L C -0.1093(14) -0.0505(11) -0.0696(6) 0.070(3) Uani 1 1 d . . . . .
H04L H -0.1529 -0.0090 -0.0588 0.084 Uiso 1 1 calc R . . . .
C04M C -0.4139(18) -0.7967(12) -0.0917(7) 0.084(4) Uani 1 1 d . . . . .
H04M H -0.3846 -0.8437 -0.0862 0.101 Uiso 1 1 calc R . . . .
C04N C 0.0112(11) -0.4109(9) -0.1470(6) 0.061(3) Uani 1 1 d . . . . .
H04N H 0.0151 -0.3793 -0.1747 0.074 Uiso 1 1 calc R . . . .
C04O C -0.4366(17) -0.0409(11) -0.1283(8) 0.082(4) Uani 1 1 d . . . . .
H04O H -0.4082 0.0007 -0.1488 0.099 Uiso 1 1 calc R . . . .
C04P C 0.1878(15) -0.5779(12) -0.8679(7) 0.080(4) Uani 1 1 d . . . . .
H04P H 0.1574 -0.6143 -0.8444 0.096 Uiso 1 1 calc R . . . .
C04Q C -0.3164(12) -0.4085(8) -0.3002(5) 0.060(3) Uani 1 1 d . . . . .
H04Q H -0.3518 -0.3722 -0.3172 0.072 Uiso 1 1 calc R . . . .
C04R C -1.1364(16) -0.7619(11) -0.8570(7) 0.075(4) Uani 1 1 d . . . . .
H04R H -1.0918 -0.7206 -0.8236 0.090 Uiso 1 1 calc R . . . .
C04S C -0.7132(13) -0.6944(10) -0.3022(6) 0.068(3) Uani 1 1 d . . . . .
H04S H -0.6688 -0.7279 -0.3236 0.082 Uiso 1 1 calc R . . . .
C04T C -0.2852(11) -0.4784(8) -0.3331(5) 0.059(3) Uani 1 1 d . . . . .
C04U C -0.3652(14) -0.1559(10) -0.9210(7) 0.070(3) Uani 1 1 d . . . . .
H04U H -0.4418 -0.1478 -0.9356 0.085 Uiso 1 1 calc R . . . .
C04V C -0.3853(8) -0.5784(6) -0.4309(5) 0.047(2) Uani 1 1 d . . . . .
C04W C -0.1541(11) -0.1140(10) -0.1208(5) 0.066(3) Uani 1 1 d . . . . .
C04X C -0.7752(17) -0.6406(10) -0.2127(7) 0.077(4) Uani 1 1 d . . . . .
H04X H -0.7734 -0.6371 -0.1741 0.093 Uiso 1 1 calc R . . . .
C04Y C -0.1761(14) -0.7702(12) -0.2481(7) 0.081(4) Uani 1 1 d . . . . .
H04Y H -0.0933 -0.7440 -0.2277 0.097 Uiso 1 1 calc R . . . .
C04Z C -0.3756(12) -0.1087(9) -0.1261(5) 0.060(3) Uani 1 1 d . . . . .
C050 C 0.2383(18) -0.2693(11) -0.2136(7) 0.082(5) Uani 1 1 d . . . . .
H050 H 0.2659 -0.2403 -0.1754 0.098 Uiso 1 1 calc R . . . .
C051 C -0.4715(10) -0.3106(7) -0.4820(5) 0.053(3) Uani 1 1 d . . . . .
H051 H -0.5321 -0.3654 -0.4977 0.064 Uiso 1 1 calc R . . . .
C052 C -0.2142(12) -0.5175(9) -0.2499(5) 0.061(3) Uani 1 1 d . . . . .
H052 H -0.1802 -0.5552 -0.2337 0.074 Uiso 1 1 calc R . . . .
C053 C 0.1204(16) -0.2793(11) -0.9702(8) 0.083(4) Uani 1 1 d . . . . .
H053 H 0.0933 -0.3173 -1.0063 0.099 Uiso 1 1 calc R . . . .
C054 C -0.3248(10) -0.1706(8) -0.3351(6) 0.054(3) Uani 1 1 d . . . . .
C055 C -0.2453(11) -0.4483(9) -0.2148(5) 0.058(3) Uani 1 1 d . . . . .
C056 C -0.2800(13) -0.3640(11) -0.0666(6) 0.072(4) Uani 1 1 d . . . . .
H056 H -0.1932 -0.3381 -0.0515 0.086 Uiso 1 1 calc R . . . .
C057 C -0.0902(16) -0.1740(10) -0.1352(8) 0.081(4) Uani 1 1 d . . . . .
H057 H -0.1165 -0.2149 -0.1703 0.097 Uiso 1 1 calc R . . . .
C058 C -0.2524(14) -0.1263(12) -0.9425(7) 0.077(4) Uani 1 1 d . . . . .
H058 H -0.2531 -0.0987 -0.9722 0.093 Uiso 1 1 calc R . . . .
C059 C -0.554(2) -0.7074(15) -0.0692(9) 0.101(6) Uani 1 1 d . . . . .
H059 H -0.6191 -0.6946 -0.0500 0.121 Uiso 1 1 calc R . . . .
C05A C -0.1186(19) -0.8635(12) -0.1542(9) 0.092(5) Uani 1 1 d . . . . .
H05A H -0.1593 -0.9019 -0.1891 0.111 Uiso 1 1 calc R . . . .
C05B C 0.1218(12) -0.4246(9) -0.1239(6) 0.063(3) Uani 1 1 d . . . . .
H05B H 0.1985 -0.4041 -0.1373 0.076 Uiso 1 1 calc R . . . .
C05C C -0.4080(11) -0.1639(9) -0.2468(6) 0.066(3) Uani 1 1 d . . . . .
H05C H -0.4793 -0.1755 -0.2284 0.079 Uiso 1 1 calc R . . . .
C05D C -0.8469(19) -0.6032(11) -0.2394(8) 0.088(5) Uani 1 1 d . . . . .
H05D H -0.8913 -0.5700 -0.2178 0.106 Uiso 1 1 calc R . . . .
C05E C -0.4051(12) -0.8178(11) -0.2537(6) 0.072(4) Uani 1 1 d . . . . .
H05E H -0.4784 -0.8265 -0.2365 0.087 Uiso 1 1 calc R . . . .
C05F C -0.5267(16) -0.1623(17) -0.0663(9) 0.098(6) Uani 1 1 d . . . . .
H05F H -0.5570 -0.2022 -0.0448 0.118 Uiso 1 1 calc R . . . .
C05G C -0.2814(14) -0.7863(12) -0.2181(7) 0.074(4) Uani 1 1 d . . . . .
C05H C -0.4450(12) -0.4491(9) -0.1449(7) 0.071(4) Uani 1 1 d . . . . .
H05H H -0.4692 -0.4832 -0.1823 0.085 Uiso 1 1 calc R . . . .
C05I C 0.053(2) -0.815(3) -0.0742(14) 0.149(12) Uani 1 1 d . . . . .
H05I H 0.1288 -0.8203 -0.0562 0.179 Uiso 1 1 calc R . . . .
C05J C -0.2945(13) -0.3927(9) -0.2412(6) 0.066(3) Uani 1 1 d . . . . .
H05J H -0.3129 -0.3444 -0.2190 0.079 Uiso 1 1 calc R . . . .
C05K C -0.009(3) -0.8740(19) -0.1240(14) 0.126(9) Uani 1 1 d . . . . .
H05K H 0.0205 -0.9218 -0.1383 0.151 Uiso 1 1 calc R . . . .
C05L C -0.8432(15) -0.8201(9) -0.9156(7) 0.074(4) Uani 1 1 d . . . . .
H05L H -0.8793 -0.7771 -0.9234 0.089 Uiso 1 1 calc R . . . .
C05M C -0.4089(16) -0.6799(11) -0.1368(7) 0.078(4) Uani 1 1 d . . . . .
H05M H -0.3780 -0.6483 -0.1628 0.093 Uiso 1 1 calc R . . . .
C05N C -0.8613(13) -0.6098(9) -0.2974(6) 0.063(3) Uani 1 1 d . . . . .
H05N H -0.9176 -0.5850 -0.3143 0.075 Uiso 1 1 calc R . . . .
C05O C 0.004(2) -0.747(2) -0.0503(8) 0.122(8) Uani 1 1 d . . . . .
H05O H 0.0411 -0.7108 -0.0144 0.146 Uiso 1 1 calc R . . . .
C05P C 0.2561(17) -0.2390(11) -0.9489(8) 0.086(5) Uani 1 1 d . . . . .
H05P H 0.3177 -0.2490 -0.9714 0.103 Uiso 1 1 calc R . . . .
C05Q C -0.3619(14) -0.7524(10) -0.1286(7) 0.074(4) Uani 1 1 d . . . . .
C05R C -0.468(3) -0.9859(15) -0.7912(8) 0.125(10) Uani 1 1 d . . . . .
H05R H -0.4726 -0.9889 -0.8299 0.150 Uiso 1 1 calc R . . . .
C05S C -0.7449(19) -0.9523(13) -0.8978(7) 0.084(4) Uani 1 1 d . . . . .
H05S H -0.7108 -0.9970 -0.8917 0.101 Uiso 1 1 calc R . . . .
C05T C -0.2987(17) -0.5025(14) -0.9511(8) 0.086(5) Uani 1 1 d . . . . .
H05T H -0.3696 -0.5013 -0.9749 0.103 Uiso 1 1 calc R . . . .
C05U C -0.6938(15) -0.9054(14) -0.9346(7) 0.086(5) Uani 1 1 d . . . . .
H05U H -0.6278 -0.9180 -0.9533 0.103 Uiso 1 1 calc R . . . .
N05V N -0.2660(14) -0.7729(11) -0.1603(6) 0.084(4) Uani 1 1 d . . . . .
C05W C -0.479(2) -0.6685(18) -0.7879(8) 0.113(8) Uani 1 1 d . . . . .
H05W H -0.4950 -0.6821 -0.8273 0.135 Uiso 1 1 calc R . . . .
C05X C 0.1693(12) -0.3442(8) -0.3290(6) 0.057(3) Uani 1 1 d . . . . .
C05Y C -0.096(2) -0.7342(14) -0.0781(9) 0.105(6) Uani 1 1 d . . . . .
H05Y H -0.1235 -0.6853 -0.0633 0.126 Uiso 1 1 calc R . . . .
C05Z C 0.2902(15) -0.1884(11) -0.8977(9) 0.087(5) Uani 1 1 d . . . . .
H05Z H 0.3779 -0.1642 -0.8840 0.105 Uiso 1 1 calc R . . . .
C060 C 0.246(3) 0.0511(16) -0.2152(9) 0.124(9) Uani 1 1 d . . . . .
H060 H 0.2650 0.0689 -0.1758 0.148 Uiso 1 1 calc R . . . .
C061 C -1.153(2) -0.8935(16) -0.9262(9) 0.108(7) Uani 1 1 d . . . . .
H061 H -1.1253 -0.9419 -0.9412 0.129 Uiso 1 1 calc R . . . .
C062 C -0.7899(13) -0.6540(7) -0.3290(6) 0.059(3) Uani 1 1 d . . . . .
C063 C -0.7018(17) -0.6857(12) -0.2444(8) 0.085(4) Uani 1 1 d . . . . .
H063 H -0.6457 -0.7097 -0.2266 0.101 Uiso 1 1 calc R . . . .
C064 C -0.2323(12) -0.5308(9) -0.3068(5) 0.063(3) Uani 1 1 d . . . . .
H064 H -0.2084 -0.5767 -0.3289 0.075 Uiso 1 1 calc R . . . .
C065 C 0.2946(16) -0.3309(12) -0.2407(7) 0.078(4) Uani 1 1 d . . . . .
H065 H 0.3543 -0.3479 -0.2194 0.094 Uiso 1 1 calc R . . . .
C066 C -0.2493(10) -0.7855(7) -0.4268(5) 0.051(2) Uani 1 1 d . . . . .
H066 H -0.1887 -0.7346 -0.4042 0.061 Uiso 1 1 calc R . . . .
C067 C -0.2563(16) -0.4421(12) -0.9028(9) 0.090(5) Uani 1 1 d . . . . .
H067 H -0.2982 -0.3994 -0.8924 0.108 Uiso 1 1 calc R . . . .
C068 C -1.240(2) -0.7472(18) -0.8849(11) 0.107(7) Uani 1 1 d . . . . .
H068 H -1.2679 -0.6985 -0.8701 0.128 Uiso 1 1 calc R . . . .
C069 C -0.2384(16) -0.5699(12) -0.9680(8) 0.085(4) Uani 1 1 d . . . . .
H069 H -0.2695 -0.6128 -1.0022 0.102 Uiso 1 1 calc R . . . .
C06A C 0.1046(19) -0.2863(10) -0.3013(6) 0.076(4) Uani 1 1 d . . . . .
H06A H 0.0397 -0.2725 -0.3216 0.091 Uiso 1 1 calc R . . . .
C06B C 0.1875(13) -0.0055(9) -0.3317(6) 0.062(3) Uani 1 1 d . . . . .
C06C C -0.3119(11) -0.8258(9) -0.3385(6) 0.059(3) Uani 1 1 d . . . . .
C06D C -0.1354(12) -0.1385(10) -0.9190(6) 0.068(3) Uani 1 1 d . . . . .
H06D H -0.0604 -0.1212 -0.9342 0.082 Uiso 1 1 calc R . . . .
C06E C -1.302(3) -0.806(3) -0.9344(14) 0.147(13) Uani 1 1 d . . . . .
H06E H -1.3724 -0.7963 -0.9538 0.176 Uiso 1 1 calc R . . . .
C06F C 0.293(2) -0.0132(15) -0.2460(9) 0.100(6) Uani 1 1 d . . . . .
H06F H 0.3430 -0.0384 -0.2259 0.119 Uiso 1 1 calc R . . . .
C06G C 0.1782(16) -0.4581(16) -0.9077(8) 0.094(6) Uani 1 1 d . . . . .
H06G H 0.1396 -0.4144 -0.9116 0.113 Uiso 1 1 calc R . . . .
C06H C -1.264(3) -0.877(2) -0.9569(14) 0.175(15) Uani 1 1 d . . . . .
H06H H -1.3080 -0.9157 -0.9913 0.210 Uiso 1 1 calc R . . . .
C06I C 0.281(2) -0.467(2) -0.9358(10) 0.135(11) Uani 1 1 d . . . . .
H06I H 0.3094 -0.4299 -0.9594 0.162 Uiso 1 1 calc R . . . .
C06J C 0.1444(18) 0.0587(10) -0.3020(6) 0.078(4) Uani 1 1 d . . . . .
H06J H 0.0937 0.0842 -0.3216 0.093 Uiso 1 1 calc R . . . .
C06K C 0.2894(19) -0.5898(14) -0.8964(10) 0.100(6) Uani 1 1 d . . . . .
H06K H 0.3235 -0.6362 -0.8945 0.120 Uiso 1 1 calc R . . . .
C06L C -0.7428(16) -0.8401(14) -0.9427(9) 0.093(5) Uani 1 1 d . . . . .
H06L H -0.7086 -0.8068 -0.9674 0.111 Uiso 1 1 calc R . . . .
C1 C 0.339(2) -0.528(2) -0.9288(10) 0.118(9) Uani 1 1 d . . . . .
H1 H 0.4126 -0.5299 -0.9451 0.142 Uiso 1 1 calc R . . . .
C2 C 0.139(3) -0.2521(14) -0.2456(9) 0.105(7) Uani 1 1 d . . . . .
H2 H 0.0944 -0.2154 -0.2270 0.126 Uiso 1 1 calc R . . . .
C5 C 0.172(3) 0.0871(15) -0.2449(9) 0.108(7) Uani 1 1 d . . . . .
H5 H 0.1404 0.1314 -0.2259 0.130 Uiso 1 1 calc R . . . .
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'
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
_geom_angle_publ_flag
C00X C003 N009 117.0(12) . . ?
C02N C003 N009 119.9(12) . . ?
C02N C003 C00X 122.9(14) . . ?
C015 C006 N00V 120.5(11) . . ?
C015 C006 C01K 120.5(12) . . ?
C01K C006 N00V 119.0(11) . . ?
C02O C008 H008 120.5 . . ?
C042 C008 H008 120.5 . . ?
C042 C008 C02O 119.0(11) . . ?
C016 N009 C003 117.0(8) . . ?
C043 N009 C003 117.3(9) . . ?
C043 N009 C016 125.5(9) . . ?
C02X N00A C00N 117.1(9) . . ?
C02Z N00A C00N 118.6(10) . . ?
C02Z N00A C02X 124.3(11) . . ?
C014 C00C H00C 119.8 . . ?
C014 C00C C021 120.5(11) . . ?
C021 C00C H00C 119.8 . . ?
C026 C00E C042 119.9(10) . . ?
C02D C00E C026 117.3(12) . . ?
C02D C00E C042 122.8(11) . . ?
C03H N00F C036 120.0(11) . . ?
C03V N00F C036 119.5(12) . . ?
C03V N00F C03H 120.3(12) . . ?
C03R C00G H00G 120.3 . . ?
C03Z C00G H00G 120.3 . . ?
C03Z C00G C03R 119.4(10) . . ?
C01N C00H C021 123.9(10) . . ?
C025 C00H C01N 119.3(11) . . ?
C025 C00H C021 116.7(10) . . ?
C01W N00I C02K 117.4(11) . . ?
C01W N00I C04D 124.4(11) . . ?
C02K N00I C04D 117.8(12) . . ?
C01I C00J C042 122.4(11) . . ?
C02M C00J C01I 119.0(10) . . ?
C02M C00J C042 118.6(10) . . ?
C03O N00K C03P 118.4(10) . . ?
C03U N00K C03O 120.7(11) . . ?
C03U N00K C03P 120.1(12) . . ?
C01K C00L H00L 120.0 . . ?
C045 C00L H00L 120.0 . . ?
C045 C00L C01K 120.0(14) . . ?
C013 C00M C01Q 124.0(9) . . ?
C03C C00M C013 118.7(10) . . ?
C03C C00M C01Q 117.3(10) . . ?
C01E C00N N00A 119.2(12) . . ?
C01E C00N C03S 121.7(15) . . ?
C03S C00N N00A 119.0(12) . . ?
C021 C00O C044 126.3(11) . . ?
C021 C00O C04A 118.7(9) . . ?
C044 C00O C04A 114.9(10) . . ?
C01M C00P H00P 119.7 . . ?
C01M C00P C01T 120.6(10) . . ?
C01T C00P H00P 119.7 . . ?
C03N N00Q C01Z 123.5(10) . . ?
C03N N00Q C05X 117.8(8) . . ?
C05X N00Q C01Z 118.7(9) . . ?
O004 C00R N00V 122.2(11) . . ?
O004 C00R C023 120.0(10) . . ?
N00V C00R C023 117.8(9) . . ?
C02M C00S C00T 122.9(10) . . ?
C02M C00S C039 120.6(12) . . ?
C039 C00S C00T 116.5(9) . . ?
O012 C00T C00S 125.9(10) . . ?
O012 C00T N02U 119.3(11) . . ?
N02U C00T C00S 114.8(9) . . ?
O00B C00U N02G 119.3(10) . . ?
O00B C00U C02Q 123.1(9) . . ?
N02G C00U C02Q 117.6(9) . . ?
C00R N00V C006 115.8(9) . . ?
C00R N00V C01Q 127.4(10) . . ?
C01Q N00V C006 116.7(9) . . ?
C003 C00X H00X 121.1 . . ?
C003 C00X C01U 117.8(17) . . ?
C01U C00X H00X 121.1 . . ?
C01T C00Y C01X 118.5(9) . . ?
C01T C00Y C02V 119.0(10) . . ?
C02V C00Y C01X 122.5(9) . . ?
C047 C011 C06C 122.2(10) . . ?
C066 C011 C047 117.5(11) . . ?
C066 C011 C06C 120.2(10) . . ?
C00M C013 C023 118.4(10) . . ?
C03R C013 C00M 120.8(9) . . ?
C03R C013 C023 120.8(10) . . ?
C00C C014 H014 118.6 . . ?
C00C C014 C01D 122.8(10) . . ?
C01D C014 H014 118.6 . . ?
C006 C015 H015 119.1 . . ?
C006 C015 C01O 121.7(14) . . ?
C01O C015 H015 119.1 . . ?
N009 C016 C01J 115.8(9) . . ?
O01B C016 N009 120.7(10) . . ?
O01B C016 C01J 123.5(10) . . ?
C02W C017 H017 119.7 . . ?
C03P C017 H017 119.7 . . ?
C03P C017 C02W 120.6(12) . . ?
C02F C018 C01M 119.3(11) . . ?
C02F C018 C02W 119.7(11) . . ?
C02W C018 C01M 120.9(11) . . ?
N03W C019 C028 122.2(12) . . ?
C04N C019 C028 115.2(12) . . ?
C04N C019 N03W 122.6(12) . . ?
C01G C01A H01A 119.4 . . ?
C044 C01A H01A 119.4 . . ?
C044 C01A C01G 121.2(10) . . ?
C01I C01C H01C 119.9 . . ?
C039 C01C H01C 119.9 . . ?
C039 C01C C01I 120.3(10) . . ?
C014 C01D C03N 119.5(9) . . ?
C014 C01D C04A 118.6(10) . . ?
C04A C01D C03N 121.9(9) . . ?
C00N C01E H01E 119.7 . . ?
C029 C01E C00N 120.5(17) . . ?
C029 C01E H01E 119.8 . . ?
C01W C01F H01F 119.1 . . ?
C067 C01F H01F 119.1 . . ?
C067 C01F C01W 121.8(14) . . ?
C01A C01G H01G 120.5 . . ?
C02P C01G C01A 119.0(11) . . ?
C02P C01G H01G 120.5 . . ?
C025 C01H H01H 120.2 . . ?
C04D C01H H01H 120.2 . . ?
C04D C01H C025 119.5(11) . . ?
C00J C01I H01I 119.3 . . ?
C01C C01I C00J 121.4(11) . . ?
C01C C01I H01I 119.3 . . ?
C02J C01J C016 120.7(9) . . ?
C038 C01J C016 120.1(10) . . ?
C038 C01J C02J 119.2(10) . . ?
C006 C01K H01K 120.8 . . ?
C00L C01K C006 118.4(14) . . ?
C00L C01K H01K 120.8 . . ?
C02E C01L H01L 119.9 . . ?
C02E C01L C04I 120.3(11) . . ?
C04I C01L H01L 119.9 . . ?
C00P C01M C018 118.3(11) . . ?
C00P C01M C02C 119.4(10) . . ?
C02C C01M C018 122.3(10) . . ?
C00H C01N H01N 120.8 . . ?
C02H C01N C00H 118.4(11) . . ?
C02H C01N H01N 120.8 . . ?
C015 C01O H01O 121.1 . . ?
C045 C01O C015 117.9(16) . . ?
C045 C01O H01O 121.1 . . ?
C02A C01P C02E 119.7(10) . . ?
C02A C01P C047 120.2(9) . . ?
C02E C01P C047 120.0(10) . . ?
O007 C01Q C00M 124.4(11) . . ?
O007 C01Q N00V 122.5(11) . . ?
N00V C01Q C00M 113.0(9) . . ?
O001 C01R C02T 122.7(11) . . ?
O001 C01R N02U 118.6(12) . . ?
N02U C01R C02T 118.7(10) . . ?
C02D C01S H01S 120.6 . . ?
C03H C01S H01S 120.6 . . ?
C03H C01S C02D 118.9(11) . . ?
C00P C01T H01T 119.6 . . ?
C00Y C01T C00P 120.7(9) . . ?
C00Y C01T H01T 119.6 . . ?
C00X C01U H01U 121.3 . . ?
C00X C01U C05W 117.4(18) . . ?
C05W C01U H01U 121.3 . . ?
C02R C01V H01V 119.6 . . ?
C031 C01V H01V 119.6 . . ?
C031 C01V C02R 120.8(9) . . ?
N00I C01W C01F 123.1(12) . . ?
N00I C01W C03M 120.7(13) . . ?
C03M C01W C01F 116.2(13) . . ?
O002 C01X C00Y 125.8(10) . . ?
O002 C01X N02G 117.5(10) . . ?
N02G C01X C00Y 116.7(9) . . ?
C030 C01Y H01Y 119.6 . . ?
C04B C01Y H01Y 119.6 . . ?
C04B C01Y C030 120.7(9) . . ?
N00Q C01Z C02P 117.8(10) . . ?
O00Z C01Z N00Q 118.1(12) . . ?
O00Z C01Z C02P 124.1(10) . . ?
C02F C020 H020 120.7 . . ?
C03P C020 H020 120.7 . . ?
C03P C020 C02F 118.5(13) . . ?
C00C C021 C00H 117.6(10) . . ?
C00C C021 C00O 119.8(11) . . ?
C00O C021 C00H 122.5(9) . . ?
C026 C022 H022 119.5 . . ?
C03H C022 H022 119.5 . . ?
C03H C022 C026 121.0(10) . . ?
C013 C023 C00R 119.3(10) . . ?
C051 C023 C00R 121.3(9) . . ?
C051 C023 C013 119.4(10) . . ?
C035 C024 C04T 121.4(10) . . ?
C035 C024 C04V 118.4(10) . . ?
C04V C024 C04T 120.3(10) . . ?
C00H C025 C01H 121.2(11) . . ?
C00H C025 H025 119.4 . . ?
C01H C025 H025 119.4 . . ?
C00E C026 H026 119.9 . . ?
C022 C026 C00E 120.2(11) . . ?
C022 C026 H026 119.9 . . ?
C02I C027 H027 119.7 . . ?
C02I C027 C05F 120.6(16) . . ?
C05F C027 H027 119.7 . . ?
C019 C028 H028 118.2 . . ?
C02S C028 C019 123.6(12) . . ?
C02S C028 H028 118.2 . . ?
C01E C029 H029 121.0 . . ?
C01E C029 C05R 118.1(17) . . ?
C05R C029 H029 121.0 . . ?
C01P C02A C02X 121.4(9) . . ?
C034 C02A C01P 119.0(11) . . ?
C034 C02A C02X 119.5(10) . . ?
C056 C02B N03W 122.5(10) . . ?
C056 C02B C05H 118.4(12) . . ?
C05H C02B N03W 119.0(12) . . ?
C01M C02C C02V 119.9(8) . . ?
C01M C02C C04B 123.5(10) . . ?
C02V C02C C04B 116.5(10) . . ?
C00E C02D C01S 122.1(11) . . ?
C00E C02D H02D 118.9 . . ?
C01S C02D H02D 118.9 . . ?
C01L C02E C01P 120.0(12) . . ?
C01L C02E C02Z 120.1(11) . . ?
C01P C02E C02Z 119.9(10) . . ?
C018 C02F C020 121.2(12) . . ?
C018 C02F H02F 119.4 . . ?
C020 C02F H02F 119.4 . . ?
C00U N02G C01X 123.4(9) . . ?
C06B N02G C00U 116.2(9) . . ?
C06B N02G C01X 120.4(9) . . ?
C01N C02H H02H 118.9 . . ?
C01N C02H C04D 122.2(11) . . ?
C04D C02H H02H 118.9 . . ?
C027 C02I H02I 117.9 . . ?
C027 C02I C04O 124.1(19) . . ?
C04O C02I H02I 118.0 . . ?
C01J C02J C04V 120.4(9) . . ?
C031 C02J C01J 120.8(9) . . ?
C031 C02J C04V 118.8(8) . . ?
C04P C02K N00I 120.3(15) . . ?
C04P C02K C06G 120.8(15) . . ?
C06G C02K N00I 118.9(16) . . ?
C04M C02L H02L 120.0 . . ?
C04M C02L C059 120.0(17) . . ?
C059 C02L H02L 120.0 . . ?
C00J C02M C00S 119.9(10) . . ?
C00J C02M C02T 120.9(10) . . ?
C00S C02M C02T 119.1(11) . . ?
C003 C02N H02N 118.6 . . ?
C003 C02N C03T 123(2) . . ?
C03T C02N H02N 118.6 . . ?
C008 C02O H02O 119.6 . . ?
C02T C02O C008 120.9(11) . . ?
C02T C02O H02O 119.6 . . ?
C01G C02P C01Z 119.2(10) . . ?
C01G C02P C04A 120.5(10) . . ?
C04A C02P C01Z 120.3(9) . . ?
C02V C02Q C00U 119.9(9) . . ?
C030 C02Q C00U 119.6(9) . . ?
C030 C02Q C02V 120.5(10) . . ?
C01V C02R H02R 119.8 . . ?
C032 C02R C01V 120.4(10) . . ?
C032 C02R H02R 119.8 . . ?
C028 C02S H02S 120.3 . . ?
C028 C02S C04F 119.4(15) . . ?
C04F C02S H02S 120.3 . . ?
C02M C02T C01R 120.9(10) . . ?
C02O C02T C01R 119.3(10) . . ?
C02O C02T C02M 119.7(11) . . ?
C01R N02U C00T 123.5(10) . . ?
C01R N02U C062 118.6(10) . . ?
C062 N02U C00T 117.9(9) . . ?
C00Y C02V C02C 120.3(9) . . ?
C00Y C02V C02Q 119.7(9) . . ?
C02C C02V C02Q 119.9(8) . . ?
C017 C02W H02W 120.5 . . ?
C018 C02W C017 119.0(12) . . ?
C018 C02W H02W 120.5 . . ?
N00A C02X C02A 116.5(9) . . ?
O010 C02X N00A 119.3(11) . . ?
O010 C02X C02A 124.2(10) . . ?
C036 C02Y H02Y 122.0 . . ?
C036 C02Y C05S 116.0(15) . . ?
C05S C02Y H02Y 122.0 . . ?
O005 C02Z N00A 120.7(13) . . ?
O005 C02Z C02E 121.2(11) . . ?
N00A C02Z C02E 118.0(10) . . ?
C01Y C030 H030 119.4 . . ?
C02Q C030 C01Y 121.3(10) . . ?
C02Q C030 H030 119.4 . . ?
C01V C031 C02J 121.1(9) . . ?
C01V C031 C043 118.7(9) . . ?
C02J C031 C043 120.1(9) . . ?
C02R C032 H032 119.3 . . ?
C02R C032 C04V 121.3(11) . . ?
C04V C032 H032 119.4 . . ?
C041 C033 H033 119.6 . . ?
C041 C033 C04L 120.7(15) . . ?
C04L C033 H033 119.6 . . ?
C02A C034 H034 118.9 . . ?
C02A C034 C066 122.1(10) . . ?
C066 C034 H034 118.9 . . ?
C024 C035 H035 119.7 . . ?
C024 C035 C038 120.5(10) . . ?
C038 C035 H035 119.7 . . ?
C02Y C036 N00F 118.9(13) . . ?
C02Y C036 C05L 122.1(14) . . ?
C05L C036 N00F 118.8(15) . . ?
C05E C037 H037 119.2 . . ?
C05E C037 C06C 121.5(12) . . ?
C06C C037 H037 119.2 . . ?
C01J C038 C035 123.1(10) . . ?
C01J C038 H038 118.4 . . ?
C035 C038 H038 118.4 . . ?
C00S C039 H039 120.6 . . ?
C01C C039 C00S 118.8(11) . . ?
C01C C039 H039 120.6 . . ?
C03Q C03A H03A 118.0 . . ?
C03Q C03A C054 123.9(10) . . ?
C054 C03A H03A 118.0 . . ?
C03U C03B H03B 119.5 . . ?
C053 C03B H03B 119.5 . . ?
C053 C03B C03U 120.9(15) . . ?
C00M C03C H03C 120.4 . . ?
C03Z C03C C00M 119.2(10) . . ?
C03Z C03C H03C 120.4 . . ?
N03J C03D C03Q 123.5(11) . . ?
N03J C03D C05C 121.2(11) . . ?
C03Q C03D C05C 115.2(11) . . ?
C041 C03E H03E 121.1 . . ?
C041 C03E C057 117.8(17) . . ?
C057 C03E H03E 121.1 . . ?
C03U C03F H03F 120.6 . . ?
C05Z C03F H03F 120.6 . . ?
C05Z C03F C03U 118.7(15) . . ?
C046 C03G H03G 118.7 . . ?
C046 C03G C051 122.6(10) . . ?
C051 C03G H03G 118.7 . . ?
C01S C03H N00F 118.7(12) . . ?
C01S C03H C022 120.4(12) . . ?
C022 C03H N00F 120.7(12) . . ?
C05X C03I H03I 121.1 . . ?
C065 C03I H03I 121.1 . . ?
C065 C03I C05X 117.9(14) . . ?
C03D N03J C04W 123.4(10) . . ?
C03D N03J C04Z 120.2(10) . . ?
C04W N03J C04Z 115.4(11) . . ?
C03X C03K H03K 118.5 . . ?
C04U C03K H03K 118.5 . . ?
C04U C03K C03X 122.9(12) . . ?
C03S C03L H03L 117.7 . . ?
C03S C03L C05R 125(2) . . ?
C05R C03L H03L 117.7 . . ?
C01W C03M H03M 118.8 . . ?
C069 C03M C01W 122.3(15) . . ?
C069 C03M H03M 118.8 . . ?
N00Q C03N C01D 117.0(8) . . ?
O00W C03N N00Q 119.2(11) . . ?
O00W C03N C01D 123.8(10) . . ?
C03X C03O N00K 118.2(12) . . ?
C06D C03O N00K 119.3(10) . . ?
C06D C03O C03X 122.4(12) . . ?
C017 C03P N00K 120.9(13) . . ?
C017 C03P C020 120.9(13) . . ?
C020 C03P N00K 118.2(14) . . ?
C03A C03Q C03D 120.6(10) . . ?
C03A C03Q H03Q 119.7 . . ?
C03D C03Q H03Q 119.7 . . ?
C00G C03R C046 120.7(10) . . ?
C013 C03R C00G 119.5(10) . . ?
C013 C03R C046 119.6(9) . . ?
C00N C03S H03S 122.0 . . ?
C03L C03S C00N 115.9(19) . . ?
C03L C03S H03S 122.0 . . ?
C02N C03T H03T 122.3 . . ?
C05W C03T C02N 115(2) . . ?
C05W C03T H03T 122.3 . . ?
N00K C03U C03B 121.1(13) . . ?
N00K C03U C03F 121.3(13) . . ?
C03F C03U C03B 117.7(13) . . ?
N00F C03V C04R 121.5(15) . . ?
C061 C03V N00F 120.5(17) . . ?
C061 C03V C04R 117.9(16) . . ?
C02B N03W C019 120.9(11) . . ?
C02B N03W C055 120.6(11) . . ?
C055 N03W C019 118.6(11) . . ?
C03K C03X C03O 116.9(13) . . ?
C03K C03X H03X 121.5 . . ?
C03O C03X H03X 121.5 . . ?
C048 C03Y H03Y 119.6 . . ?
C04J C03Y H03Y 119.6 . . ?
C04J C03Y C048 120.9(14) . . ?
C00G C03Z C03C 122.2(10) . . ?
C00G C03Z H03Z 118.9 . . ?
C03C C03Z H03Z 118.9 . . ?
C06B C040 H040 121.2 . . ?
C06F C040 H040 121.2 . . ?
C06F C040 C06B 117.6(16) . . ?
C033 C041 C03E 120.2(15) . . ?
C033 C041 H041 119.9 . . ?
C03E C041 H041 119.9 . . ?
C008 C042 C00E 116.4(11) . . ?
C008 C042 C00J 120.5(12) . . ?
C00J C042 C00E 123.1(11) . . ?
N009 C043 C031 116.8(9) . . ?
O00D C043 N009 120.4(10) . . ?
O00D C043 C031 122.8(10) . . ?
C00O C044 H044 118.3 . . ?
C01A C044 C00O 123.4(12) . . ?
C01A C044 H044 118.3 . . ?
C00L C045 H045 119.2 . . ?
C01O C045 C00L 121.5(15) . . ?
C01O C045 H045 119.2 . . ?
C03G C046 C03R 116.4(10) . . ?
C03G C046 C054 119.1(10) . . ?
C054 C046 C03R 124.4(10) . . ?
C01P C047 C011 118.8(10) . . ?
C04K C047 C011 125.4(13) . . ?
C04K C047 C01P 115.3(11) . . ?
C03Y C048 H048 121.1 . . ?
C05H C048 C03Y 117.8(13) . . ?
C05H C048 H048 121.1 . . ?
C04Z C049 H049 118.8 . . ?
C04Z C049 C05F 122.3(18) . . ?
C05F C049 H049 118.8 . . ?
C01D C04A C00O 119.7(9) . . ?
C02P C04A C00O 120.9(9) . . ?
C02P C04A C01D 119.4(10) . . ?
C01Y C04B C02C 121.0(11) . . ?
C01Y C04B H04B 119.5 . . ?
C02C C04B H04B 119.5 . . ?
C054 C04C H04C 119.2 . . ?
C05C C04C H04C 119.2 . . ?
C05C C04C C054 121.7(11) . . ?
C01H C04D N00I 119.3(12) . . ?
C01H C04D C02H 119.2(12) . . ?
C02H C04D N00I 121.5(12) . . ?
C05A C04E N05V 121.1(15) . . ?
C05A C04E C05Y 120.4(19) . . ?
C05Y C04E N05V 117.9(16) . . ?
C02S C04F H04F 120.4 . . ?
C05B C04F C02S 119.2(14) . . ?
C05B C04F H04F 120.4 . . ?
C04Y C04G H04G 118.9 . . ?
C04Y C04G C06C 122.3(13) . . ?
C06C C04G H04G 118.9 . . ?
C059 C04H H04H 119.3 . . ?
C059 C04H C05M 121.4(18) . . ?
C05M C04H H04H 119.3 . . ?
C01L C04I H04I 119.3 . . ?
C04K C04I C01L 121.4(11) . . ?
C04K C04I H04I 119.3 . . ?
C03Y C04J H04J 120.2 . . ?
C03Y C04J C056 119.7(16) . . ?
C056 C04J H04J 120.2 . . ?
C047 C04K H04K 118.6 . . ?
C04I C04K C047 122.9(14) . . ?
C04I C04K H04K 118.6 . . ?
C033 C04L H04L 119.5 . . ?
C033 C04L C04W 121.1(14) . . ?
C04W C04L H04L 119.5 . . ?
C02L C04M H04M 117.8 . . ?
C05Q C04M C02L 124.4(18) . . ?
C05Q C04M H04M 117.8 . . ?
C019 C04N H04N 119.2 . . ?
C05B C04N C019 121.5(13) . . ?
C05B C04N H04N 119.2 . . ?
C02I C04O H04O 121.0 . . ?
C02I C04O C04Z 118.0(17) . . ?
C04Z C04O H04O 121.0 . . ?
C02K C04P H04P 119.6 . . ?
C02K C04P C06K 120.7(18) . . ?
C06K C04P H04P 119.6 . . ?
C04T C04Q H04Q 120.2 . . ?
C04T C04Q C05J 119.5(12) . . ?
C05J C04Q H04Q 120.2 . . ?
C03V C04R H04R 118.2 . . ?
C068 C04R C03V 123.6(19) . . ?
C068 C04R H04R 118.2 . . ?
C062 C04S H04S 119.5 . . ?
C063 C04S H04S 119.5 . . ?
C063 C04S C062 121.0(13) . . ?
C04Q C04T C024 118.6(11) . . ?
C064 C04T C024 122.3(11) . . ?
C064 C04T C04Q 119.1(12) . . ?
C03K C04U H04U 120.8 . . ?
C03K C04U C058 118.5(13) . . ?
C058 C04U H04U 120.8 . . ?
C02J C04V C024 118.3(9) . . ?
C032 C04V C024 124.1(11) . . ?
C032 C04V C02J 117.6(9) . . ?
C04L C04W N03J 118.1(13) . . ?
C057 C04W N03J 123.6(13) . . ?
C057 C04W C04L 118.3(13) . . ?
C05D C04X H04X 121.2 . . ?
C05D C04X C063 117.7(15) . . ?
C063 C04X H04X 121.2 . . ?
C04G C04Y H04Y 119.0 . . ?
C04G C04Y C05G 122.1(14) . . ?
C05G C04Y H04Y 119.0 . . ?
C049 C04Z N03J 122.4(14) . . ?
C049 C04Z C04O 117.2(14) . . ?
C04O C04Z N03J 120.4(13) . . ?
C065 C050 H050 121.0 . . ?
C065 C050 C2 118.0(16) . . ?
C2 C050 H050 121.0 . . ?
C023 C051 C03G 121.0(9) . . ?
C023 C051 H051 119.5 . . ?
C03G C051 H051 119.5 . . ?
C055 C052 H052 119.3 . . ?
C064 C052 H052 119.3 . . ?
C064 C052 C055 121.5(12) . . ?
C03B C053 H053 120.2 . . ?
C03B C053 C05P 119.6(16) . . ?
C05P C053 H053 120.2 . . ?
C03A C054 C046 124.6(10) . . ?
C03A C054 C04C 114.9(11) . . ?
C04C C054 C046 120.3(10) . . ?
C052 C055 N03W 120.2(12) . . ?
C052 C055 C05J 117.0(11) . . ?
C05J C055 N03W 122.6(12) . . ?
C02B C056 C04J 122.0(13) . . ?
C02B C056 H056 119.0 . . ?
C04J C056 H056 119.0 . . ?
C03E C057 H057 119.1 . . ?
C04W C057 C03E 121.7(15) . . ?
C04W C057 H057 119.1 . . ?
C04U C058 H058 120.1 . . ?
C04U C058 C06D 119.8(14) . . ?
C06D C058 H058 120.1 . . ?
C02L C059 H059 121.0 . . ?
C04H C059 C02L 118.0(18) . . ?
C04H C059 H059 121.0 . . ?
C04E C05A H05A 121.3 . . ?
C04E C05A C05K 117(2) . . ?
C05K C05A H05A 121.3 . . ?
C04F C05B C04N 120.8(13) . . ?
C04F C05B H05B 119.6 . . ?
C04N C05B H05B 119.6 . . ?
C03D C05C H05C 118.3 . . ?
C04C C05C C03D 123.4(10) . . ?
C04C C05C H05C 118.3 . . ?
C04X C05D H05D 117.6 . . ?
C04X C05D C05N 124.8(15) . . ?
C05N C05D H05D 117.6 . . ?
C037 C05E H05E 118.4 . . ?
C037 C05E C05G 123.3(13) . . ?
C05G C05E H05E 118.4 . . ?
C027 C05F C049 117.7(19) . . ?
C027 C05F H05F 121.1 . . ?
C049 C05F H05F 121.1 . . ?
C04Y C05G C05E 114.0(15) . . ?
N05V C05G C04Y 122.7(15) . . ?
N05V C05G C05E 123.3(14) . . ?
C02B C05H H05H 119.5 . . ?
C048 C05H C02B 121.1(15) . . ?
C048 C05H H05H 119.5 . . ?
C05K C05I H05I 120.1 . . ?
C05K C05I C05O 120(2) . . ?
C05O C05I H05I 120.1 . . ?
C04Q C05J C055 121.1(12) . . ?
C04Q C05J H05J 119.4 . . ?
C055 C05J H05J 119.4 . . ?
C05A C05K H05K 119.5 . . ?
C05I C05K C05A 121(2) . . ?
C05I C05K H05K 119.5 . . ?
C036 C05L H05L 121.6 . . ?
C036 C05L C06L 116.8(16) . . ?
C06L C05L H05L 121.6 . . ?
C04H C05M H05M 120.5 . . ?
C04H C05M C05Q 119.0(16) . . ?
C05Q C05M H05M 120.5 . . ?
C05D C05N H05N 121.0 . . ?
C062 C05N C05D 118.0(14) . . ?
C062 C05N H05N 121.0 . . ?
C05I C05O H05O 119.7 . . ?
C05Y C05O C05I 121(2) . . ?
C05Y C05O H05O 119.7 . . ?
C053 C05P H05P 120.8 . . ?
C05Z C05P C053 118.4(13) . . ?
C05Z C05P H05P 120.8 . . ?
C04M C05Q C05M 117.1(15) . . ?
C04M C05Q N05V 124.6(16) . . ?
N05V C05Q C05M 118.3(16) . . ?
C029 C05R H05R 120.6 . . ?
C03L C05R C029 118.8(17) . . ?
C03L C05R H05R 120.6 . . ?
C02Y C05S H05S 117.6 . . ?
C05U C05S C02Y 124.8(17) . . ?
C05U C05S H05S 117.6 . . ?
C067 C05T H05T 119.3 . . ?
C067 C05T C069 121.5(17) . . ?
C069 C05T H05T 119.3 . . ?
C05S C05U H05U 121.4 . . ?
C06L C05U C05S 117.2(16) . . ?
C06L C05U H05U 121.4 . . ?
C05G N05V C04E 121.1(14) . . ?
C05G N05V C05Q 121.6(15) . . ?
C05Q N05V C04E 116.5(13) . . ?
C01U C05W H05W 118.2 . . ?
C03T C05W C01U 123.5(17) . . ?
C03T C05W H05W 118.2 . . ?
C03I C05X N00Q 120.0(11) . . ?
C03I C05X C06A 121.3(13) . . ?
C06A C05X N00Q 118.7(12) . . ?
C04E C05Y H05Y 119.7 . . ?
C05O C05Y C04E 121(2) . . ?
C05O C05Y H05Y 119.7 . . ?
C03F C05Z H05Z 117.7 . . ?
C05P C05Z C03F 124.7(16) . . ?
C05P C05Z H05Z 117.7 . . ?
C06F C060 H060 121.3 . . ?
C5 C060 H060 121.3 . . ?
C5 C060 C06F 117.3(19) . . ?
C03V C061 H061 120.7 . . ?
C03V C061 C06H 119(2) . . ?
C06H C061 H061 120.7 . . ?
C04S C062 N02U 119.9(11) . . ?
C05N C062 N02U 121.3(13) . . ?
C05N C062 C04S 118.6(13) . . ?
C04S C063 C04X 119.6(14) . . ?
C04S C063 H063 120.2 . . ?
C04X C063 H063 120.2 . . ?
C04T C064 H064 119.2 . . ?
C052 C064 C04T 121.7(11) . . ?
C052 C064 H064 119.2 . . ?
C03I C065 C050 121.4(17) . . ?
C03I C065 H065 119.3 . . ?
C050 C065 H065 119.3 . . ?
C011 C066 H066 118.9 . . ?
C034 C066 C011 122.2(9) . . ?
C034 C066 H066 118.9 . . ?
C01F C067 H067 119.9 . . ?
C05T C067 C01F 120.2(14) . . ?
C05T C067 H067 119.9 . . ?
C04R C068 H068 121.0 . . ?
C06E C068 C04R 118(2) . . ?
C06E C068 H068 121.0 . . ?
C03M C069 C05T 118.0(16) . . ?
C03M C069 H069 121.0 . . ?
C05T C069 H069 121.0 . . ?
C05X C06A H06A 120.7 . . ?
C2 C06A C05X 118.5(17) . . ?
C2 C06A H06A 120.7 . . ?
N02G C06B C040 121.0(12) . . ?
C06J C06B N02G 120.6(13) . . ?
C06J C06B C040 118.3(14) . . ?
C037 C06C C011 123.5(11) . . ?
C04G C06C C011 119.9(11) . . ?
C04G C06C C037 116.5(12) . . ?
C03O C06D C058 119.2(12) . . ?
C03O C06D H06D 120.4 . . ?
C058 C06D H06D 120.4 . . ?
C068 C06E H06E 118.8 . . ?
C06H C06E C068 122(2) . . ?
C06H C06E H06E 118.8 . . ?
C040 C06F C060 124(2) . . ?
C040 C06F H06F 117.9 . . ?
C060 C06F H06F 117.9 . . ?
C02K C06G H06G 119.9 . . ?
C02K C06G C06I 120(2) . . ?
C06I C06G H06G 119.9 . . ?
C061 C06H H06H 120.3 . . ?
C06E C06H C061 119(3) . . ?
C06E C06H H06H 120.3 . . ?
C06G C06I H06I 120.0 . . ?
C1 C06I C06G 120(2) . . ?
C1 C06I H06I 120.0 . . ?
C06B C06J H06J 118.8 . . ?
C5 C06J C06B 122.5(18) . . ?
C5 C06J H06J 118.8 . . ?
C04P C06K H06K 121.3 . . ?
C04P C06K C1 117.5(19) . . ?
C1 C06K H06K 121.3 . . ?
C05L C06L H06L 118.6 . . ?
C05U C06L C05L 122.7(18) . . ?
C05U C06L H06L 118.6 . . ?
C06I C1 C06K 120.5(18) . . ?
C06I C1 H1 119.8 . . ?
C06K C1 H1 119.8 . . ?
C050 C2 H2 118.7 . . ?
C06A C2 C050 122.5(17) . . ?
C06A C2 H2 118.7 . . ?
C060 C5 H5 120.0 . . ?
C06J C5 C060 120(2) . . ?
C06J C5 H5 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C01R 1.240(15) . ?
O002 C01X 1.224(13) . ?
C003 N009 1.447(15) . ?
C003 C00X 1.398(19) . ?
C003 C02N 1.39(2) . ?
O004 C00R 1.223(13) . ?
O005 C02Z 1.224(16) . ?
C006 N00V 1.468(15) . ?
C006 C015 1.359(18) . ?
C006 C01K 1.399(18) . ?
O007 C01Q 1.168(15) . ?
C008 H008 0.9300 . ?
C008 C02O 1.426(19) . ?
C008 C042 1.391(18) . ?
N009 C016 1.425(13) . ?
N009 C043 1.409(14) . ?
N00A C00N 1.459(17) . ?
N00A C02X 1.411(13) . ?
N00A C02Z 1.394(15) . ?
O00B C00U 1.222(14) . ?
C00C H00C 0.9300 . ?
C00C C014 1.356(17) . ?
C00C C021 1.401(15) . ?
O00D C043 1.229(13) . ?
C00E C026 1.441(15) . ?
C00E C02D 1.364(16) . ?
C00E C042 1.488(18) . ?
N00F C036 1.438(18) . ?
N00F C03H 1.424(17) . ?
N00F C03V 1.385(18) . ?
C00G H00G 0.9300 . ?
C00G C03R 1.422(15) . ?
C00G C03Z 1.365(17) . ?
C00H C01N 1.410(17) . ?
C00H C021 1.513(16) . ?
C00H C025 1.394(16) . ?
N00I C01W 1.367(18) . ?
N00I C02K 1.421(16) . ?
N00I C04D 1.436(17) . ?
C00J C01I 1.399(16) . ?
C00J C02M 1.395(17) . ?
C00J C042 1.421(16) . ?
N00K C03O 1.440(16) . ?
N00K C03P 1.452(17) . ?
N00K C03U 1.382(16) . ?
C00L H00L 0.9300 . ?
C00L C01K 1.40(2) . ?
C00L C045 1.39(3) . ?
C00M C013 1.427(15) . ?
C00M C01Q 1.473(16) . ?
C00M C03C 1.403(13) . ?
C00N C01E 1.384(18) . ?
C00N C03S 1.42(2) . ?
C00O C021 1.408(16) . ?
C00O C044 1.415(14) . ?
C00O C04A 1.435(15) . ?
C00P H00P 0.9300 . ?
C00P C01M 1.351(15) . ?
C00P C01T 1.450(16) . ?
N00Q C01Z 1.419(14) . ?
N00Q C03N 1.407(14) . ?
N00Q C05X 1.414(17) . ?
C00R N00V 1.362(15) . ?
C00R C023 1.494(16) . ?
C00S C00T 1.491(17) . ?
C00S C02M 1.406(15) . ?
C00S C039 1.416(15) . ?
C00T O012 1.178(14) . ?
C00T N02U 1.452(14) . ?
C00U N02G 1.426(12) . ?
C00U C02Q 1.471(15) . ?
N00V C01Q 1.428(15) . ?
O00W C03N 1.240(13) . ?
C00X H00X 0.9300 . ?
C00X C01U 1.41(3) . ?
C00Y C01T 1.341(15) . ?
C00Y C01X 1.450(16) . ?
C00Y C02V 1.405(13) . ?
O00Z C01Z 1.220(15) . ?
O010 C02X 1.206(14) . ?
C011 C047 1.445(15) . ?
C011 C066 1.407(16) . ?
C011 C06C 1.461(18) . ?
C013 C023 1.435(12) . ?
C013 C03R 1.383(16) . ?
C014 H014 0.9300 . ?
C014 C01D 1.379(15) . ?
C015 H015 0.9300 . ?
C015 C01O 1.39(2) . ?
C016 O01B 1.219(13) . ?
C016 C01J 1.462(16) . ?
C017 H017 0.9300 . ?
C017 C02W 1.405(18) . ?
C017 C03P 1.36(2) . ?
C018 C01M 1.508(15) . ?
C018 C02F 1.378(19) . ?
C018 C02W 1.385(17) . ?
C019 C028 1.419(19) . ?
C019 N03W 1.412(17) . ?
C019 C04N 1.377(17) . ?
C01A H01A 0.9300 . ?
C01A C01G 1.382(18) . ?
C01A C044 1.359(18) . ?
C01C H01C 0.9300 . ?
C01C C01I 1.393(16) . ?
C01C C039 1.388(19) . ?
C01D C03N 1.471(16) . ?
C01D C04A 1.419(14) . ?
C01E H01E 0.9300 . ?
C01E C029 1.34(2) . ?
C01F H01F 0.9300 . ?
C01F C01W 1.408(19) . ?
C01F C067 1.40(2) . ?
C01G H01G 0.9300 . ?
C01G C02P 1.384(14) . ?
C01H H01H 0.9300 . ?
C01H C025 1.397(19) . ?
C01H C04D 1.372(18) . ?
C01I H01I 0.9300 . ?
C01J C02J 1.423(13) . ?
C01J C038 1.325(15) . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01L C02E 1.369(17) . ?
C01L C04I 1.38(2) . ?
C01M C02C 1.394(16) . ?
C01N H01N 0.9300 . ?
C01N C02H 1.377(19) . ?
C01O H01O 0.9300 . ?
C01O C045 1.37(3) . ?
C01P C02A 1.417(15) . ?
C01P C02E 1.418(15) . ?
C01P C047 1.442(18) . ?
C01R C02T 1.474(18) . ?
C01R N02U 1.391(15) . ?
C01S H01S 0.9300 . ?
C01S C02D 1.44(2) . ?
C01S C03H 1.362(19) . ?
C01T H01T 0.9300 . ?
C01U H01U 0.9300 . ?
C01U C05W 1.49(3) . ?
C01V H01V 0.9300 . ?
C01V C02R 1.407(16) . ?
C01V C031 1.354(14) . ?
C01W C03M 1.40(2) . ?
C01X N02G 1.430(13) . ?
C01Y H01Y 0.9300 . ?
C01Y C030 1.397(16) . ?
C01Y C04B 1.360(16) . ?
C01Z C02P 1.482(17) . ?
C020 H020 0.9300 . ?
C020 C02F 1.392(19) . ?
C020 C03P 1.38(2) . ?
C022 H022 0.9300 . ?
C022 C026 1.388(18) . ?
C022 C03H 1.388(17) . ?
C023 C051 1.349(16) . ?
C024 C035 1.390(17) . ?
C024 C04T 1.473(16) . ?
C024 C04V 1.449(13) . ?
C025 H025 0.9300 . ?
C026 H026 0.9300 . ?
C027 H027 0.9300 . ?
C027 C02I 1.30(3) . ?
C027 C05F 1.39(3) . ?
C028 H028 0.9300 . ?
C028 C02S 1.32(2) . ?
C029 H029 0.9300 . ?
C029 C05R 1.44(4) . ?
C02A C02X 1.458(16) . ?
C02A C034 1.370(14) . ?
C02B N03W 1.410(16) . ?
C02B C056 1.37(2) . ?
C02B C05H 1.407(16) . ?
C02C C02V 1.421(15) . ?
C02C C04B 1.462(14) . ?
C02D H02D 0.9300 . ?
C02E C02Z 1.465(18) . ?
C02F H02F 0.9300 . ?
N02G C06B 1.411(17) . ?
C02H H02H 0.9300 . ?
C02H C04D 1.405(17) . ?
C02I H02I 0.9300 . ?
C02I C04O 1.36(2) . ?
C02J C031 1.422(13) . ?
C02J C04V 1.441(15) . ?
C02K C04P 1.35(2) . ?
C02K C06G 1.38(2) . ?
C02L H02L 0.9300 . ?
C02L C04M 1.35(2) . ?
C02L C059 1.40(3) . ?
C02M C02T 1.410(15) . ?
C02N H02N 0.9300 . ?
C02N C03T 1.39(2) . ?
C02O H02O 0.9300 . ?
C02O C02T 1.366(15) . ?
C02P C04A 1.417(14) . ?
C02Q C02V 1.437(13) . ?
C02Q C030 1.347(15) . ?
C02R H02R 0.9300 . ?
C02R C032 1.362(16) . ?
C02S H02S 0.9300 . ?
C02S C04F 1.39(2) . ?
N02U C062 1.397(17) . ?
C02W H02W 0.9300 . ?
C02Y H02Y 0.9300 . ?
C02Y C036 1.38(2) . ?
C02Y C05S 1.38(2) . ?
C030 H030 0.9300 . ?
C031 C043 1.461(15) . ?
C032 H032 0.9300 . ?
C032 C04V 1.432(15) . ?
C033 H033 0.9300 . ?
C033 C041 1.35(2) . ?
C033 C04L 1.36(2) . ?
C034 H034 0.9300 . ?
C034 C066 1.375(17) . ?
C035 H035 0.9300 . ?
C035 C038 1.418(18) . ?
C036 C05L 1.40(2) . ?
C037 H037 0.9300 . ?
C037 C05E 1.307(19) . ?
C037 C06C 1.424(16) . ?
C038 H038 0.9300 . ?
C039 H039 0.9300 . ?
C03A H03A 0.9300 . ?
C03A C03Q 1.380(18) . ?
C03A C054 1.404(16) . ?
C03B H03B 0.9300 . ?
C03B C03U 1.416(19) . ?
C03B C053 1.35(2) . ?
C03C H03C 0.9300 . ?
C03C C03Z 1.402(18) . ?
C03D N03J 1.362(17) . ?
C03D C03Q 1.399(16) . ?
C03D C05C 1.434(17) . ?
C03E H03E 0.9300 . ?
C03E C041 1.40(2) . ?
C03E C057 1.40(2) . ?
C03F H03F 0.9300 . ?
C03F C03U 1.411(19) . ?
C03F C05Z 1.37(2) . ?
C03G H03G 0.9300 . ?
C03G C046 1.388(15) . ?
C03G C051 1.404(17) . ?
C03I H03I 0.9300 . ?
C03I C05X 1.392(19) . ?
C03I C065 1.38(2) . ?
N03J C04W 1.433(17) . ?
N03J C04Z 1.443(16) . ?
C03K H03K 0.9300 . ?
C03K C03X 1.39(2) . ?
C03K C04U 1.38(2) . ?
C03L H03L 0.9300 . ?
C03L C03S 1.32(3) . ?
C03L C05R 1.36(3) . ?
C03M H03M 0.9300 . ?
C03M C069 1.39(2) . ?
C03O C03X 1.404(15) . ?
C03O C06D 1.35(2) . ?
C03Q H03Q 0.9300 . ?
C03R C046 1.476(15) . ?
C03S H03S 0.9300 . ?
C03T H03T 0.9300 . ?
C03T C05W 1.39(4) . ?
C03V C04R 1.42(2) . ?
C03V C061 1.35(2) . ?
N03W C055 1.412(18) . ?
C03X H03X 0.9300 . ?
C03Y H03Y 0.9300 . ?
C03Y C048 1.46(3) . ?
C03Y C04J 1.33(2) . ?
C03Z H03Z 0.9300 . ?
C040 H040 0.9300 . ?
C040 C06B 1.42(2) . ?
C040 C06F 1.31(2) . ?
C041 H041 0.9300 . ?
C044 H044 0.9300 . ?
C045 H045 0.9300 . ?
C046 C054 1.442(17) . ?
C047 C04K 1.429(17) . ?
C048 H048 0.9300 . ?
C048 C05H 1.36(2) . ?
C049 H049 0.9300 . ?
C049 C04Z 1.36(2) . ?
C049 C05F 1.39(2) . ?
C04B H04B 0.9300 . ?
C04C H04C 0.9300 . ?
C04C C054 1.415(15) . ?
C04C C05C 1.340(19) . ?
C04E C05A 1.38(3) . ?
C04E N05V 1.45(2) . ?
C04E C05Y 1.41(2) . ?
C04F H04F 0.9300 . ?
C04F C05B 1.35(2) . ?
C04G H04G 0.9300 . ?
C04G C04Y 1.35(2) . ?
C04G C06C 1.375(18) . ?
C04H H04H 0.9300 . ?
C04H C059 1.38(3) . ?
C04H C05M 1.39(2) . ?
C04I H04I 0.9300 . ?
C04I C04K 1.331(19) . ?
C04J H04J 0.9300 . ?
C04J C056 1.387(18) . ?
C04K H04K 0.9300 . ?
C04L H04L 0.9300 . ?
C04L C04W 1.387(19) . ?
C04M H04M 0.9300 . ?
C04M C05Q 1.34(2) . ?
C04N H04N 0.9300 . ?
C04N C05B 1.375(18) . ?
C04O H04O 0.9300 . ?
C04O C04Z 1.43(2) . ?
C04P H04P 0.9300 . ?
C04P C06K 1.39(2) . ?
C04Q H04Q 0.9300 . ?
C04Q C04T 1.379(17) . ?
C04Q C05J 1.393(18) . ?
C04R H04R 0.9300 . ?
C04R C068 1.37(2) . ?
C04S H04S 0.9300 . ?
C04S C062 1.39(2) . ?
C04S C063 1.38(2) . ?
C04T C064 1.376(19) . ?
C04U H04U 0.9300 . ?
C04U C058 1.39(2) . ?
C04W C057 1.35(2) . ?
C04X H04X 0.9300 . ?
C04X C05D 1.31(3) . ?
C04X C063 1.40(2) . ?
C04Y H04Y 0.9300 . ?
C04Y C05G 1.42(2) . ?
C050 H050 0.9300 . ?
C050 C065 1.39(3) . ?
C050 C2 1.40(3) . ?
C051 H051 0.9300 . ?
C052 H052 0.9300 . ?
C052 C055 1.394(18) . ?
C052 C064 1.346(18) . ?
C053 H053 0.9300 . ?
C053 C05P 1.44(3) . ?
C055 C05J 1.40(2) . ?
C056 H056 0.9300 . ?
C057 H057 0.9300 . ?
C058 H058 0.9300 . ?
C058 C06D 1.429(19) . ?
C059 H059 0.9300 . ?
C05A H05A 0.9300 . ?
C05A C05K 1.41(3) . ?
C05B H05B 0.9300 . ?
C05C H05C 0.9300 . ?
C05D H05D 0.9300 . ?
C05D C05N 1.39(2) . ?
C05E H05E 0.9300 . ?
C05E C05G 1.44(2) . ?
C05F H05F 0.9300 . ?
C05G N05V 1.37(2) . ?
C05H H05H 0.9300 . ?
C05I H05I 0.9300 . ?
C05I C05K 1.36(4) . ?
C05I C05O 1.39(4) . ?
C05J H05J 0.9300 . ?
C05K H05K 0.9300 . ?
C05L H05L 0.9300 . ?
C05L C06L 1.40(2) . ?
C05M H05M 0.9300 . ?
C05M C05Q 1.44(2) . ?
C05N H05N 0.9300 . ?
C05N C062 1.371(17) . ?
C05O H05O 0.9300 . ?
C05O C05Y 1.32(3) . ?
C05P H05P 0.9300 . ?
C05P C05Z 1.30(3) . ?
C05Q N05V 1.42(2) . ?
C05R H05R 0.9300 . ?
C05S H05S 0.9300 . ?
C05S C05U 1.36(3) . ?
C05T H05T 0.9300 . ?
C05T C067 1.31(3) . ?
C05T C069 1.42(3) . ?
C05U H05U 0.9300 . ?
C05U C06L 1.35(3) . ?
C05W H05W 0.9300 . ?
C05X C06A 1.413(19) . ?
C05Y H05Y 0.9300 . ?
C05Z H05Z 0.9300 . ?
C060 H060 0.9300 . ?
C060 C06F 1.38(3) . ?
C060 C5 1.36(4) . ?
C061 H061 0.9300 . ?
C061 C06H 1.48(3) . ?
C063 H063 0.9300 . ?
C064 H064 0.9300 . ?
C065 H065 0.9300 . ?
C066 H066 0.9300 . ?
C067 H067 0.9300 . ?
C068 H068 0.9300 . ?
C068 C06E 1.35(4) . ?
C069 H069 0.9300 . ?
C06A H06A 0.9300 . ?
C06A C2 1.33(3) . ?
C06B C06J 1.35(2) . ?
C06D H06D 0.9300 . ?
C06E H06E 0.9300 . ?
C06E C06H 1.35(5) . ?
C06F H06F 0.9300 . ?
C06G H06G 0.9300 . ?
C06G C06I 1.39(3) . ?
C06H H06H 0.9300 . ?
C06I H06I 0.9300 . ?
C06I C1 1.34(4) . ?
C06J H06J 0.9300 . ?
C06J C5 1.35(3) . ?
C06K H06K 0.9300 . ?
C06K C1 1.44(4) . ?
C06L H06L 0.9300 . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C5 H5 0.9300 . ?
