#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:06:11 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298104 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/35/1573596.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_1573596
loop_
_publ_author_name
'Bae, Sungryul'
'Jeong, Younjae'
'Lee, Dongwhan'
_publ_section_title
;
 Mutually antagonistic molecular clips: symmetry-breaking non-covalent
 bonds at the chiral-nonchiral interface.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              3459
_journal_page_last               3469
_journal_paper_doi               10.1039/d4sc07655a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C44 H36 N4 O3, C12 H6 N2 O2'
_chemical_formula_sum            'C56 H42 N6 O5'
_chemical_formula_weight         878.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-07-10
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-10 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                91.42(3)
_cell_angle_beta                 92.29(3)
_cell_angle_gamma                106.79(3)
_cell_formula_units_Z            4
_cell_length_a                   8.4180(17)
_cell_length_b                   12.809(3)
_cell_length_c                   40.083(8)
_cell_measurement_reflns_used    87571
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.000
_cell_measurement_theta_min      0.401
_cell_volume                     4131.5(17)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Rayonix SX165 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            46476
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         29.838
_diffrn_reflns_theta_min         1.503
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.073(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1294
_refine_ls_number_reflns         23370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.1025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1786P)²+1.7913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2804
_refine_ls_wR_factor_ref         0.3123
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13662
_reflns_number_total             23370
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc07655a4.cif
_cod_data_source_block           phdp2
_cod_depositor_comments
'Adding full bibliography for 1573595--1573598.cif.'
_cod_original_cell_volume        4131.5(16)
_cod_database_code               1573596
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C01W(H01A,H01C), C022(H02G,H02H), C026(H02A,H02B), C02B(H02J,H02O), C02C(H02P,
 H02Q), C02H(H02C,H02D), C031(H03A,H03B), C038(H03C,H03D), C039(H03M,H03N),
 C03H(H03P,H03Q), C03J(H03E,H03G), C03K(H03R,H03S), C03L(H03H,H03I), C03N(H03U,
 H03V)
1.b Aromatic/amide H refined with riding coordinates:
 N006(H006), N007(H007), C00Z(H00Z), C01B(H01B), C01F(H01F), C01H(H01H),
 C01I(H01I), C01N(H01N), C01P(H01P), C01U(H01U), C01V(H01V), C01Z(H01Z),
 C020(H020), C021(H021), C024(H024), C028(H028), C029(H029), C02A(H02I),
 C02D(H02R), C02E(H02E), C02F(H02F), C02I(H02T), C02J(H02U), C02K(H02K),
 C02L(H02L), C02M(H02M), C02N(H02N), C02O(H02V), C02P(H02Z), C02R(H02W),
 C02S(H02S), C02T(H02X), C02U(H02Y), C02V(H1), C02W(H02), C02Y(H2), C02Z(H3),
 C030(H030), C032(H032), C033(H033), C035(H035), C036(H036), C03A(H03Z),
 C03B(H4), C03D(H03O), C03F(H03F), C03G(H03), C03I(H5), C03M(H03T), C03O(H03W)
1.c Idealised Me refined as rotating group:
 C03P(H03J,H03K,H03L), C03Q(H03X,H03Y,H)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 1.1543(3) 1.29475(18) 0.45123(7) 0.0467(6) Uani 1 1 d . . . . .
O002 O 1.0593(3) 1.3916(2) 0.39251(7) 0.0495(6) Uani 1 1 d . . . . .
O003 O 0.1746(3) 0.80587(19) 0.04838(7) 0.0476(6) Uani 1 1 d . . . . .
O004 O 0.1125(3) 0.9186(2) 0.10700(8) 0.0520(7) Uani 1 1 d . . . . .
N005 N 0.9426(3) 0.5834(2) 0.45152(7) 0.0361(6) Uani 1 1 d . . . . .
N006 N 0.8248(3) 0.6622(2) 0.37976(7) 0.0367(6) Uani 1 1 d . . . . .
H006 H 0.917602 0.716242 0.380391 0.056(13) Uiso 1 1 calc R . . . .
N007 N -0.1185(3) 0.1901(2) 0.12048(7) 0.0355(6) Uani 1 1 d . . . . .
H007 H -0.025184 0.243375 0.120114 0.051(12) Uiso 1 1 calc R . . . .
O008 O 1.4607(4) 1.2236(2) 0.37738(8) 0.0575(7) Uani 1 1 d . . . . .
N009 N -0.0304(4) 0.0943(2) 0.04874(7) 0.0376(6) Uani 1 1 d . . . . .
N00A N -0.0913(3) 0.2663(2) 0.05200(7) 0.0354(5) Uani 1 1 d . . . . .
O00B O 0.5140(4) 0.7530(2) 0.12181(8) 0.0594(8) Uani 1 1 d . . . . .
N00C N 0.8833(3) 0.7542(2) 0.44827(7) 0.0349(5) Uani 1 1 d . . . . .
N00D N 1.0026(3) 0.9032(2) 0.37439(7) 0.0375(6) Uani 1 1 d . . . . .
N00E N 1.2111(4) 0.7868(2) 0.39064(7) 0.0393(6) Uani 1 1 d . . . . .
O00F O 0.9314(4) 1.2961(2) 0.32543(8) 0.0580(7) Uani 1 1 d . . . . .
O00G O 0.0070(4) 0.8332(2) 0.17170(8) 0.0600(8) Uani 1 1 d . . . . .
N00H N 0.0647(3) 0.4305(2) 0.12585(7) 0.0382(6) Uani 1 1 d . . . . .
N00I N 0.2686(4) 0.3115(2) 0.10977(8) 0.0406(6) Uani 1 1 d . . . . .
N00J N 0.3079(4) 0.5686(2) 0.03648(8) 0.0414(6) Uani 1 1 d . . . . .
N00K N 1.2913(4) 1.0599(2) 0.46344(8) 0.0420(6) Uani 1 1 d . . . . .
O00L O 1.6385(4) 1.1161(3) 0.41439(10) 0.0746(10) Uani 1 1 d . . . . .
O00M O 0.6785(4) 0.6379(3) 0.08553(10) 0.0741(10) Uani 1 1 d . . . . .
C00N C -0.2062(4) 0.1300(2) 0.09305(8) 0.0345(6) Uani 1 1 d . . . . .
C00O C 1.2687(4) 1.0179(3) 0.28547(9) 0.0405(7) Uani 1 1 d . . . . .
C00P C 1.0340(4) 0.7682(3) 0.45969(8) 0.0359(6) Uani 1 1 d . . . . .
C00Q C 0.7495(4) 0.6087(2) 0.40700(8) 0.0346(6) Uani 1 1 d . . . . .
C00R C -0.2033(4) 0.1517(2) 0.14851(9) 0.0357(6) Uani 1 1 d . . . . .
C00S C -0.0235(4) 0.2790(3) 0.19288(9) 0.0388(7) Uani 1 1 d . . . . .
C00T C 0.3301(4) 0.4205(2) 0.10914(9) 0.0369(7) Uani 1 1 d . . . . .
C00U C 1.2755(4) 0.8949(2) 0.39104(8) 0.0351(6) Uani 1 1 d . . . . .
C00V C 0.8871(4) 0.7358(3) 0.30740(9) 0.0389(7) Uani 1 1 d . . . . .
C00W C 0.0850(4) 0.4613(3) 0.21791(9) 0.0399(7) Uani 1 1 d . . . . .
C00X C 0.2206(4) 0.4853(3) 0.11955(8) 0.0362(6) Uani 1 1 d . . . . .
C00Y C 1.0687(4) 0.6619(3) 0.46218(8) 0.0359(6) Uani 1 1 d . . . . .
C00Z C 0.9954(4) 0.9990(3) 0.45807(9) 0.0383(7) Uani 1 1 d . . . . .
H00Z H 0.895681 0.940323 0.457479 0.047(11) Uiso 1 1 calc R . . . .
C010 C 1.1642(4) 0.8680(3) 0.46869(8) 0.0358(6) Uani 1 1 d . . . . .
C011 C 1.1808(4) 0.8330(3) 0.30738(8) 0.0401(7) Uani 1 1 d . . . . .
C012 C 1.1619(4) 0.9592(2) 0.38051(8) 0.0350(6) Uani 1 1 d . . . . .
C013 C 1.1416(4) 0.9206(3) 0.29173(8) 0.0384(7) Uani 1 1 d . . . . .
C014 C 0.7295(4) 0.6165(2) 0.35140(9) 0.0375(7) Uani 1 1 d . . . . .
C015 C -0.1705(4) 0.1864(3) 0.18210(9) 0.0396(7) Uani 1 1 d . . . . .
C016 C 0.2460(4) 0.4647(3) 0.20821(8) 0.0399(7) Uani 1 1 d . . . . .
C017 C -0.3435(4) 0.0534(2) 0.10248(9) 0.0382(7) Uani 1 1 d . . . . .
C018 C 1.1470(4) 0.9784(2) 0.46344(8) 0.0361(6) Uani 1 1 d . . . . .
C019 C 0.9754(4) 0.9124(3) 0.28254(9) 0.0385(7) Uani 1 1 d . . . . .
C01A C 0.0548(4) 0.2781(3) 0.04064(8) 0.0356(6) Uani 1 1 d . . . . .
C01B C 0.8517(4) 0.8201(3) 0.29077(8) 0.0389(7) Uani 1 1 d . . . . .
H01B H 0.739238 0.814773 0.284764 0.040(10) Uiso 1 1 calc R . . . .
C01C C 0.5921(4) 0.5325(2) 0.36157(9) 0.0393(7) Uani 1 1 d . . . . .
C01D C 0.7498(4) 0.6439(3) 0.31776(9) 0.0398(7) Uani 1 1 d . . . . .
C01E C 0.6082(4) 0.5293(2) 0.39697(9) 0.0373(7) Uani 1 1 d . . . . .
C01F C 0.2401(4) 0.1622(3) 0.02482(9) 0.0416(7) Uani 1 1 d . . . . .
H01F H 0.261928 0.093701 0.022455 0.038(10) Uiso 1 1 calc R . . . .
C01G C 0.3785(5) 0.5626(3) 0.21242(9) 0.0428(8) Uani 1 1 d . . . . .
C01H C 0.1368(4) 0.2798(3) 0.18544(9) 0.0408(7) Uani 1 1 d . . . . .
H01H H 0.153861 0.217025 0.174807 0.041(10) Uiso 1 1 calc R . . . .
C01I C 1.0524(4) 0.7420(3) 0.31521(9) 0.0400(7) Uani 1 1 d . . . . .
H01I H 1.077949 0.683349 0.326053 0.039(10) Uiso 1 1 calc R . . . .
C01J C 1.1355(4) 1.1873(2) 0.45445(9) 0.0388(7) Uani 1 1 d . . . . .
C01K C 0.0905(4) 0.1711(3) 0.03827(9) 0.0374(7) Uani 1 1 d . . . . .
C01L C -0.3451(4) 0.0659(2) 0.13771(9) 0.0385(7) Uani 1 1 d . . . . .
C01M C 0.2730(4) 0.3701(3) 0.19317(9) 0.0399(7) Uani 1 1 d . . . . .
C01N C 1.3093(4) 0.8544(3) 0.48109(9) 0.0411(7) Uani 1 1 d . . . . .
H01N H 1.396704 0.918025 0.487666 0.040(10) Uiso 1 1 calc R . . . .
C01O C 0.1651(4) 0.4871(3) 0.03664(9) 0.0376(7) Uani 1 1 d . . . . .
C01P C 1.2838(4) 1.1595(3) 0.45890(9) 0.0403(7) Uani 1 1 d . . . . .
H01P H 1.385369 1.216274 0.458616 0.052(12) Uiso 1 1 calc R . . . .
C01Q C -0.1554(4) 0.1493(2) 0.05755(9) 0.0365(6) Uani 1 1 d . . . . .
C01R C 0.1804(4) 0.3758(3) 0.03148(9) 0.0371(7) Uani 1 1 d . . . . .
C01S C 1.4361(5) 1.0281(3) 0.29537(9) 0.0438(8) Uani 1 1 d . . . . .
C01T C 1.2284(5) 1.1060(3) 0.26990(9) 0.0430(7) Uani 1 1 d . . . . .
C01U C 1.2266(4) 0.6557(3) 0.47573(9) 0.0402(7) Uani 1 1 d . . . . .
H01U H 1.249586 0.587823 0.478052 0.025(8) Uiso 1 1 calc R . . . .
C01V C 0.9883(4) 1.1038(3) 0.45359(9) 0.0398(7) Uani 1 1 d . . . . .
H01V H 0.884626 1.118392 0.449984 0.050(12) Uiso 1 1 calc R . . . .
C01W C 0.4943(4) 0.4608(3) 0.42080(9) 0.0408(7) Uani 1 1 d . . . . .
H01A H 0.463071 0.383347 0.412876 0.041(10) Uiso 1 1 calc R . . . .
H01C H 0.391634 0.483452 0.421594 0.028(8) Uiso 1 1 calc R . . . .
C01X C 1.2227(4) 1.0713(3) 0.37605(9) 0.0392(7) Uani 1 1 d . . . . .
C01Y C 0.2797(4) 0.6001(3) 0.12336(9) 0.0396(7) Uani 1 1 d . . . . .
C01Z C 0.3008(4) 0.6697(3) 0.04082(9) 0.0412(7) Uani 1 1 d . . . . .
H01Z H 0.401891 0.727068 0.040762 0.040(10) Uiso 1 1 calc R . . . .
C020 C -0.4555(4) 0.0129(3) 0.16125(10) 0.0437(8) Uani 1 1 d . . . . .
H020 H -0.549916 -0.046466 0.154712 0.044(11) Uiso 1 1 calc R . . . .
C021 C 0.9390(5) 1.0015(3) 0.26607(10) 0.0441(8) Uani 1 1 d . . . . .
H021 H 0.827308 0.995823 0.259274 0.059(13) Uiso 1 1 calc R . . . .
C022 C -0.4684(4) -0.0206(3) 0.07834(9) 0.0406(7) Uani 1 1 d . . . . .
H02G H -0.571004 0.002417 0.077234 0.10(2) Uiso 1 1 calc R . . . .
H02H H -0.497035 -0.096158 0.086175 0.032(9) Uiso 1 1 calc R . . . .
C023 C 0.8156(4) 0.6359(2) 0.44244(9) 0.0355(6) Uani 1 1 d . . . . .
C024 C 0.0167(4) 0.5084(3) 0.04188(9) 0.0393(7) Uani 1 1 d . . . . .
H024 H -0.082170 0.449421 0.042380 0.036(10) Uiso 1 1 calc R . . . .
C025 C 0.4903(4) 0.4713(3) 0.09978(10) 0.0431(7) Uani 1 1 d . . . . .
C026 C 0.6699(4) 0.5910(3) 0.46534(9) 0.0393(7) Uani 1 1 d . . . . .
H02A H 0.713161 0.595847 0.488839 0.039(10) Uiso 1 1 calc R . . . .
H02B H 0.592163 0.635870 0.463615 0.071(15) Uiso 1 1 calc R . . . .
C027 C 0.1553(4) 0.6978(3) 0.04547(9) 0.0399(7) Uani 1 1 d . . . . .
C028 C 1.1133(5) 1.1266(3) 0.36437(10) 0.0437(8) Uani 1 1 d . . . . .
H028 H 1.151225 1.202822 0.361048 0.049(11) Uiso 1 1 calc R . . . .
C029 C -0.0466(4) 0.3676(3) 0.21016(9) 0.0404(7) Uani 1 1 d . . . . .
H029 H -0.154604 0.364759 0.216931 0.005(6) Uiso 1 1 calc R . . . .
C02A C 0.0092(4) 0.6142(3) 0.04643(9) 0.0404(7) Uani 1 1 d . . . . .
H02I H -0.093219 0.628864 0.050096 0.069(15) Uiso 1 1 calc R . . . .
C02B C -0.3996(4) -0.0174(3) 0.04386(9) 0.0413(7) Uani 1 1 d . . . . .
H02J H -0.491821 -0.050023 0.027200 0.047(11) Uiso 1 1 calc R . . . .
H02O H -0.321067 -0.061882 0.043314 0.025(8) Uiso 1 1 calc R . . . .
C02C C -0.3106(4) 0.0985(3) 0.03440(9) 0.0395(7) Uani 1 1 d . . . . .
H02P H -0.387582 0.143918 0.035856 0.059(13) Uiso 1 1 calc R . . . .
H02Q H -0.277288 0.097776 0.011004 0.049(11) Uiso 1 1 calc R . . . .
C02D C 0.0609(5) 0.5565(3) 0.23392(10) 0.0458(8) Uani 1 1 d . . . . .
H02R H -0.045439 0.554346 0.241521 0.015(7) Uiso 1 1 calc R . . . .
C02E C 0.4727(5) 0.4735(3) 0.33765(10) 0.0469(8) Uani 1 1 d . . . . .
H02E H 0.380149 0.416335 0.343989 0.045(11) Uiso 1 1 calc R . . . .
C02F C 1.3396(4) 0.7507(3) 0.48493(10) 0.0433(8) Uani 1 1 d . . . . .
H02F H 1.444178 0.749082 0.494390 0.044(11) Uiso 1 1 calc R . . . .
C02G C 1.4404(4) 0.9467(3) 0.40039(10) 0.0428(7) Uani 1 1 d . . . . .
C02H C 0.5771(4) 0.4722(3) 0.45553(9) 0.0400(7) Uani 1 1 d . . . . .
H02C H 0.656287 0.428079 0.456348 0.034(9) Uiso 1 1 calc R . . . .
H02D H 0.491700 0.443209 0.471886 0.062(13) Uiso 1 1 calc R . . . .
C02I C 0.3199(4) 0.3597(3) 0.01929(10) 0.0423(7) Uani 1 1 d . . . . .
H02T H 0.403998 0.421834 0.012745 0.050(12) Uiso 1 1 calc R . . . .
C02J C 0.4371(5) 0.3743(3) 0.18530(9) 0.0449(8) Uani 1 1 d . . . . .
H02U H 0.459864 0.309913 0.177270 0.053(12) Uiso 1 1 calc R . . . .
C02K C 0.6275(5) 0.5844(3) 0.29498(10) 0.0460(8) Uani 1 1 d . . . . .
H02K H 0.635339 0.601366 0.272047 0.037(10) Uiso 1 1 calc R . . . .
C02L C 1.0605(5) 1.0934(3) 0.26002(10) 0.0460(8) Uani 1 1 d . . . . .
H02L H 1.032405 1.150732 0.248891 0.066(14) Uiso 1 1 calc R . . . .
C02M C 1.4716(5) 0.9351(3) 0.30984(9) 0.0454(8) Uani 1 1 d . . . . .
H02M H 1.583623 0.939330 0.315872 0.026(8) Uiso 1 1 calc R . . . .
C02N C 1.5569(5) 1.1260(3) 0.29104(10) 0.0482(8) Uani 1 1 d . . . . .
H02N H 1.669076 1.134195 0.298106 0.011(6) Uiso 1 1 calc R . . . .
C02O C -0.4240(5) 0.0487(3) 0.19403(10) 0.0477(8) Uani 1 1 d . . . . .
H02V H -0.498834 0.014167 0.210273 0.041(10) Uiso 1 1 calc R . . . .
C02P C 0.9014(5) 0.9586(3) 0.36325(9) 0.0426(7) Uani 1 1 d . . . . .
H02Z H 0.787879 0.919334 0.358774 0.043(11) Uiso 1 1 calc R . . . .
C02Q C 1.3987(4) 1.1294(3) 0.38418(10) 0.0438(8) Uani 1 1 d . . . . .
C02R C -0.2842(5) 0.1349(3) 0.20414(10) 0.0444(8) Uani 1 1 d . . . . .
H02W H -0.267849 0.158294 0.227025 0.039(10) Uiso 1 1 calc R . . . .
C02S C 1.3556(5) 1.2020(3) 0.26560(11) 0.0495(9) Uani 1 1 d . . . . .
H02S H 1.330857 1.261253 0.254939 0.078(16) Uiso 1 1 calc R . . . .
C02T C 0.3491(5) 0.2547(3) 0.01560(10) 0.0438(8) Uani 1 1 d . . . . .
H02X H 0.449325 0.250707 0.006298 0.042(10) Uiso 1 1 calc R . . . .
C02U C 0.1878(5) 0.6491(3) 0.23829(10) 0.0485(9) Uani 1 1 d . . . . .
H02Y H 0.169445 0.710643 0.249425 0.048(11) Uiso 1 1 calc R . . . .
C02V C 0.3704(5) 0.2535(3) 0.10240(10) 0.0481(8) Uani 1 1 d . . . . .
H1 H 0.328772 0.176257 0.102951 0.048(11) Uiso 1 1 calc R . . . .
C02W C 1.3145(5) 0.7279(3) 0.39779(10) 0.0473(8) Uani 1 1 d . . . . .
H02 H 1.270548 0.650650 0.397065 0.052(12) Uiso 1 1 calc R . . . .
C02X C 0.5356(5) 0.5675(3) 0.20152(9) 0.0472(8) Uani 1 1 d . . . . .
C02Y C -0.0331(5) 0.4876(3) 0.13660(9) 0.0447(8) Uani 1 1 d . . . . .
H2 H -0.143603 0.448547 0.141422 0.060(13) Uiso 1 1 calc R . . . .
C02Z C 0.1724(5) 0.6561(3) 0.13452(10) 0.0459(8) Uani 1 1 d . . . . .
H3 H 0.209084 0.733315 0.137426 0.088(18) Uiso 1 1 calc R . . . .
C030 C 1.3519(5) 0.8423(3) 0.31514(9) 0.0458(8) Uani 1 1 d . . . . .
H030 H 1.381355 0.782110 0.324153 0.036(10) Uiso 1 1 calc R . . . .
C031 C 0.9410(5) 1.3247(3) 0.41310(10) 0.0460(8) Uani 1 1 d . . . . .
H03A H 0.910414 1.248137 0.404419 0.065(14) Uiso 1 1 calc R . . . .
H03B H 0.839292 1.348793 0.412639 0.060(13) Uiso 1 1 calc R . . . .
C032 C 0.0142(5) 0.5998(3) 0.14128(10) 0.0479(8) Uani 1 1 d . . . . .
H032 H -0.061371 0.636545 0.148974 0.062(13) Uiso 1 1 calc R . . . .
C033 C 0.9492(5) 1.0695(3) 0.35766(10) 0.0457(8) Uani 1 1 d . . . . .
H033 H 0.871310 1.104840 0.349497 0.057(13) Uiso 1 1 calc R . . . .
C034 C 0.3480(5) 0.6570(3) 0.22669(9) 0.0461(8) Uani 1 1 d . . . . .
C035 C 1.5149(5) 1.2116(3) 0.27653(11) 0.0527(9) Uani 1 1 d . . . . .
H035 H 1.598708 1.278521 0.274097 0.085(17) Uiso 1 1 calc R . . . .
C036 C 0.5615(5) 0.4681(3) 0.18904(10) 0.0484(9) Uani 1 1 d . . . . .
H036 H 0.669973 0.468486 0.183205 0.075(16) Uiso 1 1 calc R . . . .
C037 C 1.5050(4) 1.0673(3) 0.40099(11) 0.0500(9) Uani 1 1 d . . . . .
C038 C 1.0102(5) 1.3315(3) 0.44784(10) 0.0444(8) Uani 1 1 d . . . . .
H03C H 1.038549 1.408171 0.456355 0.071(15) Uiso 1 1 calc R . . . .
H03D H 0.923666 1.287168 0.461911 0.045(11) Uiso 1 1 calc R . . . .
C039 C 0.0557(5) 0.9776(3) 0.13180(11) 0.0505(9) Uani 1 1 d . . . . .
H03M H -0.002544 1.025121 0.120630 0.059(13) Uiso 1 1 calc R . . . .
H03N H 0.153313 1.025522 0.144747 0.057(13) Uiso 1 1 calc R . . . .
C03A C 1.5447(5) 0.8841(4) 0.40848(11) 0.0506(9) Uani 1 1 d . . . . .
H03Z H 1.657449 0.917895 0.415464 0.049(11) Uiso 1 1 calc R . . . .
C03B C 0.5344(6) 0.2980(4) 0.09390(11) 0.0534(9) Uani 1 1 d . . . . .
H4 H 0.603766 0.252706 0.089842 0.090(19) Uiso 1 1 calc R . . . .
C03C C 0.5515(5) 0.5915(3) 0.09844(11) 0.0512(9) Uani 1 1 d . . . . .
C03D C 0.4767(6) 0.7546(3) 0.22805(11) 0.0567(10) Uani 1 1 d . . . . .
H03O H 0.459000 0.818746 0.237562 0.074(16) Uiso 1 1 calc R . . . .
C03E C 0.4518(5) 0.6575(3) 0.11551(10) 0.0450(8) Uani 1 1 d . . . . .
C03F C 0.4919(5) 0.4999(3) 0.30472(10) 0.0506(9) Uani 1 1 d . . . . .
H03F H 0.411819 0.459984 0.288200 0.082(17) Uiso 1 1 calc R . . . .
C03G C 1.4829(5) 0.7729(3) 0.40627(11) 0.0517(9) Uani 1 1 d . . . . .
H03 H 1.552873 0.727706 0.410396 0.083(17) Uiso 1 1 calc R . . . .
C03H C -0.0583(5) 0.9090(3) 0.15557(11) 0.0511(9) Uani 1 1 d . . . . .
H03P H -0.085078 0.957469 0.172706 0.058(13) Uiso 1 1 calc R . . . .
H03Q H -0.163330 0.869076 0.143206 0.052(12) Uiso 1 1 calc R . . . .
C03I C 0.5926(5) 0.4081(3) 0.09156(11) 0.0512(9) Uani 1 1 d . . . . .
H5 H 0.701380 0.441060 0.084408 0.051(12) Uiso 1 1 calc R . . . .
C03J C 0.8619(5) 1.3675(3) 0.34353(11) 0.0488(8) Uani 1 1 d . . . . .
H03E H 0.767681 1.323461 0.355909 0.11(2) Uiso 1 1 calc R . . . .
H03G H 0.817789 1.411121 0.327553 0.065(14) Uiso 1 1 calc R . . . .
C03K C -0.0172(5) 0.8471(3) 0.08686(11) 0.0480(8) Uani 1 1 d . . . . .
H03R H -0.117740 0.872370 0.087353 0.061(13) Uiso 1 1 calc R . . . .
H03S H -0.044692 0.772963 0.095787 0.057(13) Uiso 1 1 calc R . . . .
C03L C 0.9858(5) 1.4440(3) 0.36799(11) 0.0496(9) Uani 1 1 d . . . . .
H03H H 1.075263 1.491667 0.355281 0.10(2) Uiso 1 1 calc R . . . .
H03I H 0.929122 1.491341 0.379530 0.070(15) Uiso 1 1 calc R . . . .
C03M C 0.6285(6) 0.7592(4) 0.21581(11) 0.0597(11) Uani 1 1 d . . . . .
H03T H 0.712689 0.827066 0.215834 0.082(17) Uiso 1 1 calc R . . . .
C03N C 0.0338(5) 0.8435(3) 0.05192(10) 0.0474(8) Uani 1 1 d . . . . .
H03U H -0.060305 0.795398 0.038116 0.065(14) Uiso 1 1 calc R . . . .
H03V H 0.057855 0.917760 0.043126 0.059(13) Uiso 1 1 calc R . . . .
C03O C 0.6598(5) 0.6657(3) 0.20346(11) 0.0542(10) Uani 1 1 d . . . . .
H03W H 0.767266 0.668925 0.196263 0.076(16) Uiso 1 1 calc R . . . .
C03P C 1.0259(7) 1.3465(5) 0.29934(13) 0.0709(14) Uani 1 1 d . . . . .
H03J H 0.953486 1.366627 0.282489 0.14(3) Uiso 1 1 calc R . . . .
H03K H 1.079755 1.296107 0.289153 0.17(4) Uiso 1 1 calc R . . . .
H03L H 1.110843 1.412309 0.308053 0.14(3) Uiso 1 1 calc R . . . .
C03Q C 0.1283(6) 0.8812(4) 0.19666(13) 0.0634(12) Uani 1 1 d . . . . .
H03X H 0.203619 0.948187 0.188556 0.12(3) Uiso 1 1 calc R . . . .
H03Y H 0.191449 0.830252 0.202484 0.15(3) Uiso 1 1 calc R . . . .
H H 0.074992 0.898734 0.216469 0.066(14) 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 0.0030 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 '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
C01J O001 C038 119.1(3) . . ?
C031 O002 C03L 112.8(3) . . ?
C027 O003 C03N 119.6(3) . . ?
C039 O004 C03K 113.4(3) . . ?
C00Y N005 C023 104.6(3) . . ?
C00Q N006 H006 125.9 . . ?
C014 N006 H006 125.9 . . ?
C014 N006 C00Q 108.2(3) . . ?
C00N N007 H007 126.1 . . ?
C00R N007 H007 126.1 . . ?
C00R N007 C00N 107.8(3) . . ?
C01K N009 C01Q 104.3(3) . . ?
C01A N00A C01Q 104.4(3) . . ?
C00P N00C C023 104.6(3) . . ?
C02P N00D C012 117.1(3) . . ?
C00U N00E C02W 117.3(3) . . ?
C03P O00F C03J 112.9(4) . . ?
C03Q O00G C03H 113.0(3) . . ?
C02Y N00H C00X 117.6(3) . . ?
C02V N00I C00T 116.9(3) . . ?
C01Z N00J C01O 118.0(3) . . ?
C01P N00K C018 118.2(3) . . ?
N007 C00N C01Q 123.9(3) . . ?
C017 C00N N007 110.9(3) . . ?
C017 C00N C01Q 125.3(3) . . ?
C01S C00O C013 120.0(3) . . ?
C01S C00O C01T 119.6(3) . . ?
C01T C00O C013 120.4(3) . . ?
N00C C00P C00Y 110.3(3) . . ?
N00C C00P C010 130.1(3) . . ?
C010 C00P C00Y 119.6(3) . . ?
N006 C00Q C023 124.1(3) . . ?
C01E C00Q N006 110.3(3) . . ?
C01E C00Q C023 125.6(3) . . ?
N007 C00R C015 130.7(3) . . ?
N007 C00R C01L 107.2(3) . . ?
C015 C00R C01L 122.0(3) . . ?
C01H C00S C015 121.8(3) . . ?
C029 C00S C015 119.2(3) . . ?
C029 C00S C01H 119.0(3) . . ?
N00I C00T C00X 116.9(3) . . ?
N00I C00T C025 122.3(3) . . ?
C025 C00T C00X 120.7(3) . . ?
N00E C00U C012 116.8(3) . . ?
N00E C00U C02G 122.6(3) . . ?
C02G C00U C012 120.6(3) . . ?
C01B C00V C01D 119.5(3) . . ?
C01B C00V C01I 119.0(3) . . ?
C01I C00V C01D 121.5(3) . . ?
C016 C00W C02D 118.7(3) . . ?
C029 C00W C016 119.2(3) . . ?
C029 C00W C02D 122.1(3) . . ?
N00H C00X C00T 117.0(3) . . ?
N00H C00X C01Y 121.8(3) . . ?
C01Y C00X C00T 121.2(3) . . ?
N005 C00Y C00P 111.1(3) . . ?
N005 C00Y C01U 128.2(3) . . ?
C01U C00Y C00P 120.7(3) . . ?
C018 C00Z H00Z 119.8 . . ?
C01V C00Z H00Z 119.8 . . ?
C01V C00Z C018 120.4(3) . . ?
C00P C010 C018 123.4(3) . . ?
C01N C010 C00P 115.4(3) . . ?
C01N C010 C018 121.0(3) . . ?
C013 C011 C030 118.4(3) . . ?
C01I C011 C013 119.1(3) . . ?
C01I C011 C030 122.5(3) . . ?
N00D C012 C00U 116.4(3) . . ?
N00D C012 C01X 122.7(3) . . ?
C01X C012 C00U 120.8(3) . . ?
C011 C013 C00O 120.6(3) . . ?
C019 C013 C00O 119.6(3) . . ?
C019 C013 C011 119.8(3) . . ?
N006 C014 C01C 107.5(3) . . ?
N006 C014 C01D 130.3(3) . . ?
C01D C014 C01C 122.2(3) . . ?
C00R C015 C00S 121.3(3) . . ?
C02R C015 C00R 116.9(3) . . ?
C02R C015 C00S 121.7(3) . . ?
C00W C016 C01G 120.5(3) . . ?
C00W C016 C01M 119.4(3) . . ?
C01G C016 C01M 120.1(3) . . ?
C00N C017 C01L 106.4(3) . . ?
C00N C017 C022 123.5(3) . . ?
C01L C017 C022 130.0(3) . . ?
N00K C018 C00Z 121.1(3) . . ?
N00K C018 C010 115.5(3) . . ?
C00Z C018 C010 123.4(3) . . ?
C013 C019 C021 118.8(3) . . ?
C01B C019 C013 118.9(3) . . ?
C01B C019 C021 122.2(3) . . ?
N00A C01A C01K 110.5(3) . . ?
N00A C01A C01R 130.3(3) . . ?
C01R C01A C01K 119.2(3) . . ?
C00V C01B C019 122.0(3) . . ?
C00V C01B H01B 119.0 . . ?
C019 C01B H01B 119.0 . . ?
C014 C01C C01E 107.2(3) . . ?
C02E C01C C014 119.6(3) . . ?
C02E C01C C01E 133.2(3) . . ?
C014 C01D C00V 122.2(3) . . ?
C02K C01D C00V 121.3(3) . . ?
C02K C01D C014 116.4(3) . . ?
C00Q C01E C01C 106.8(3) . . ?
C00Q C01E C01W 123.1(3) . . ?
C01C C01E C01W 130.0(3) . . ?
C01K C01F H01F 121.4 . . ?
C02T C01F H01F 121.4 . . ?
C02T C01F C01K 117.1(3) . . ?
C016 C01G C034 119.2(4) . . ?
C02X C01G C016 120.5(4) . . ?
C02X C01G C034 120.2(3) . . ?
C00S C01H H01H 119.2 . . ?
C00S C01H C01M 121.7(3) . . ?
C01M C01H H01H 119.2 . . ?
C00V C01I C011 121.0(3) . . ?
C00V C01I H01I 119.5 . . ?
C011 C01I H01I 119.5 . . ?
O001 C01J C01P 115.0(3) . . ?
O001 C01J C01V 127.3(3) . . ?
C01V C01J C01P 117.7(3) . . ?
N009 C01K C01A 111.1(3) . . ?
N009 C01K C01F 128.0(3) . . ?
C01F C01K C01A 121.0(3) . . ?
C00R C01L C017 107.8(3) . . ?
C020 C01L C00R 119.3(3) . . ?
C020 C01L C017 133.0(3) . . ?
C01H C01M C016 118.8(3) . . ?
C01H C01M C02J 123.0(3) . . ?
C02J C01M C016 118.1(3) . . ?
C010 C01N H01N 117.7 . . ?
C010 C01N C02F 124.5(3) . . ?
C02F C01N H01N 117.7 . . ?
N00J C01O C01R 115.6(3) . . ?
N00J C01O C024 121.0(3) . . ?
C024 C01O C01R 123.4(3) . . ?
N00K C01P C01J 124.1(3) . . ?
N00K C01P H01P 117.9 . . ?
C01J C01P H01P 117.9 . . ?
N009 C01Q C00N 112.0(3) . . ?
N009 C01Q C02C 106.8(3) . . ?
N00A C01Q N009 109.7(3) . . ?
N00A C01Q C00N 110.8(3) . . ?
N00A C01Q C02C 109.9(3) . . ?
C00N C01Q C02C 107.5(3) . . ?
C01A C01R C01O 123.3(3) . . ?
C02I C01R C01A 115.6(3) . . ?
C02I C01R C01O 121.0(3) . . ?
C00O C01S C02M 117.5(3) . . ?
C02N C01S C00O 119.2(4) . . ?
C02N C01S C02M 123.2(4) . . ?
C02L C01T C00O 118.5(3) . . ?
C02S C01T C00O 118.6(4) . . ?
C02S C01T C02L 122.9(4) . . ?
C00Y C01U H01U 121.7 . . ?
C02F C01U C00Y 116.7(3) . . ?
C02F C01U H01U 121.7 . . ?
C00Z C01V C01J 118.4(3) . . ?
C00Z C01V H01V 120.8 . . ?
C01J C01V H01V 120.8 . . ?
C01E C01W H01A 109.5 . . ?
C01E C01W H01C 109.5 . . ?
C01E C01W C02H 110.8(3) . . ?
H01A C01W H01C 108.1 . . ?
C02H C01W H01A 109.5 . . ?
C02H C01W H01C 109.5 . . ?
C012 C01X C02Q 120.4(3) . . ?
C028 C01X C012 118.6(3) . . ?
C028 C01X C02Q 121.0(3) . . ?
C00X C01Y C03E 120.0(3) . . ?
C02Z C01Y C00X 118.4(3) . . ?
C02Z C01Y C03E 121.6(3) . . ?
N00J C01Z H01Z 117.8 . . ?
N00J C01Z C027 124.3(3) . . ?
C027 C01Z H01Z 117.8 . . ?
C01L C020 H020 120.9 . . ?
C02O C020 C01L 118.3(3) . . ?
C02O C020 H020 120.9 . . ?
C019 C021 H021 119.4 . . ?
C02L C021 C019 121.3(4) . . ?
C02L C021 H021 119.4 . . ?
C017 C022 H02G 109.6 . . ?
C017 C022 H02H 109.6 . . ?
C017 C022 C02B 110.5(3) . . ?
H02G C022 H02H 108.1 . . ?
C02B C022 H02G 109.6 . . ?
C02B C022 H02H 109.6 . . ?
N005 C023 N00C 109.4(3) . . ?
N005 C023 C00Q 112.3(3) . . ?
N005 C023 C026 106.8(3) . . ?
N00C C023 C00Q 110.9(3) . . ?
N00C C023 C026 109.8(3) . . ?
C00Q C023 C026 107.6(3) . . ?
C01O C024 H024 119.5 . . ?
C01O C024 C02A 121.1(3) . . ?
C02A C024 H024 119.5 . . ?
C00T C025 C03C 120.6(3) . . ?
C03I C025 C00T 119.3(3) . . ?
C03I C025 C03C 120.1(3) . . ?
C023 C026 H02A 109.5 . . ?
C023 C026 H02B 109.5 . . ?
H02A C026 H02B 108.0 . . ?
C02H C026 C023 110.9(3) . . ?
C02H C026 H02A 109.5 . . ?
C02H C026 H02B 109.5 . . ?
O003 C027 C01Z 114.9(3) . . ?
O003 C027 C02A 127.3(3) . . ?
C02A C027 C01Z 117.7(3) . . ?
C01X C028 H028 120.4 . . ?
C033 C028 C01X 119.1(3) . . ?
C033 C028 H028 120.4 . . ?
C00S C029 C00W 121.5(3) . . ?
C00S C029 H029 119.2 . . ?
C00W C029 H029 119.2 . . ?
C024 C02A H02I 121.1 . . ?
C027 C02A C024 117.8(3) . . ?
C027 C02A H02I 121.1 . . ?
C022 C02B H02J 109.2 . . ?
C022 C02B H02O 109.2 . . ?
C022 C02B C02C 111.9(3) . . ?
H02J C02B H02O 107.9 . . ?
C02C C02B H02J 109.2 . . ?
C02C C02B H02O 109.2 . . ?
C01Q C02C H02P 109.3 . . ?
C01Q C02C H02Q 109.3 . . ?
C02B C02C C01Q 111.4(3) . . ?
C02B C02C H02P 109.3 . . ?
C02B C02C H02Q 109.3 . . ?
H02P C02C H02Q 108.0 . . ?
C00W C02D H02R 119.7 . . ?
C02U C02D C00W 120.6(4) . . ?
C02U C02D H02R 119.7 . . ?
C01C C02E H02E 120.7 . . ?
C03F C02E C01C 118.5(3) . . ?
C03F C02E H02E 120.7 . . ?
C01N C02F H02F 118.6 . . ?
C01U C02F C01N 122.8(3) . . ?
C01U C02F H02F 118.6 . . ?
C00U C02G C037 120.5(3) . . ?
C03A C02G C00U 119.1(3) . . ?
C03A C02G C037 120.5(3) . . ?
C01W C02H C026 111.9(3) . . ?
C01W C02H H02C 109.2 . . ?
C01W C02H H02D 109.2 . . ?
C026 C02H H02C 109.2 . . ?
C026 C02H H02D 109.2 . . ?
H02C C02H H02D 107.9 . . ?
C01R C02I H02T 117.8 . . ?
C01R C02I C02T 124.4(3) . . ?
C02T C02I H02T 117.8 . . ?
C01M C02J H02U 119.5 . . ?
C036 C02J C01M 121.0(4) . . ?
C036 C02J H02U 119.5 . . ?
C01D C02K H02K 119.0 . . ?
C01D C02K C03F 122.0(4) . . ?
C03F C02K H02K 119.0 . . ?
C01T C02L H02L 119.3 . . ?
C021 C02L C01T 121.5(4) . . ?
C021 C02L H02L 119.3 . . ?
C01S C02M H02M 118.8 . . ?
C030 C02M C01S 122.4(4) . . ?
C030 C02M H02M 118.8 . . ?
C01S C02N H02N 119.8 . . ?
C035 C02N C01S 120.3(4) . . ?
C035 C02N H02N 119.8 . . ?
C020 C02O H02V 119.2 . . ?
C020 C02O C02R 121.6(4) . . ?
C02R C02O H02V 119.2 . . ?
N00D C02P H02Z 117.6 . . ?
N00D C02P C033 124.8(3) . . ?
C033 C02P H02Z 117.6 . . ?
O008 C02Q C01X 122.6(4) . . ?
O008 C02Q C037 119.4(3) . . ?
C01X C02Q C037 118.0(3) . . ?
C015 C02R C02O 121.9(4) . . ?
C015 C02R H02W 119.0 . . ?
C02O C02R H02W 119.0 . . ?
C01T C02S H02S 119.6 . . ?
C035 C02S C01T 120.8(4) . . ?
C035 C02S H02S 119.6 . . ?
C01F C02T C02I 122.5(3) . . ?
C01F C02T H02X 118.7 . . ?
C02I C02T H02X 118.7 . . ?
C02D C02U H02Y 119.1 . . ?
C02D C02U C034 121.8(4) . . ?
C034 C02U H02Y 119.1 . . ?
N00I C02V H1 117.8 . . ?
N00I C02V C03B 124.4(4) . . ?
C03B C02V H1 117.8 . . ?
N00E C02W H02 118.1 . . ?
N00E C02W C03G 123.9(3) . . ?
C03G C02W H02 118.1 . . ?
C01G C02X C036 117.6(3) . . ?
C03O C02X C01G 119.8(4) . . ?
C03O C02X C036 122.6(4) . . ?
N00H C02Y H2 117.7 . . ?
N00H C02Y C032 124.6(3) . . ?
C032 C02Y H2 117.7 . . ?
C01Y C02Z H3 120.2 . . ?
C032 C02Z C01Y 119.6(3) . . ?
C032 C02Z H3 120.2 . . ?
C011 C030 H030 119.6 . . ?
C02M C030 C011 120.9(4) . . ?
C02M C030 H030 119.6 . . ?
O002 C031 H03A 109.6 . . ?
O002 C031 H03B 109.6 . . ?
O002 C031 C038 110.3(3) . . ?
H03A C031 H03B 108.1 . . ?
C038 C031 H03A 109.6 . . ?
C038 C031 H03B 109.6 . . ?
C02Y C032 H032 121.0 . . ?
C02Z C032 C02Y 117.9(4) . . ?
C02Z C032 H032 121.0 . . ?
C028 C033 C02P 117.6(3) . . ?
C028 C033 H033 121.2 . . ?
C02P C033 H033 121.2 . . ?
C01G C034 C02U 119.0(3) . . ?
C03D C034 C01G 118.2(4) . . ?
C03D C034 C02U 122.9(4) . . ?
C02N C035 H035 119.3 . . ?
C02S C035 C02N 121.4(3) . . ?
C02S C035 H035 119.3 . . ?
C02J C036 C02X 122.2(4) . . ?
C02J C036 H036 118.9 . . ?
C02X C036 H036 118.9 . . ?
O00L C037 C02G 122.2(4) . . ?
O00L C037 C02Q 120.0(4) . . ?
C02G C037 C02Q 117.8(3) . . ?
O001 C038 C031 113.8(3) . . ?
O001 C038 H03C 108.8 . . ?
O001 C038 H03D 108.8 . . ?
C031 C038 H03C 108.8 . . ?
C031 C038 H03D 108.8 . . ?
H03C C038 H03D 107.7 . . ?
O004 C039 H03M 108.5 . . ?
O004 C039 H03N 108.5 . . ?
O004 C039 C03H 115.0(3) . . ?
H03M C039 H03N 107.5 . . ?
C03H C039 H03M 108.5 . . ?
C03H C039 H03N 108.5 . . ?
C02G C03A H03Z 120.5 . . ?
C03G C03A C02G 119.0(4) . . ?
C03G C03A H03Z 120.5 . . ?
C02V C03B H4 120.9 . . ?
C03I C03B C02V 118.2(4) . . ?
C03I C03B H4 120.9 . . ?
O00M C03C C025 122.7(4) . . ?
O00M C03C C03E 119.8(4) . . ?
C025 C03C C03E 117.5(3) . . ?
C034 C03D H03O 119.5 . . ?
C03M C03D C034 120.9(4) . . ?
C03M C03D H03O 119.5 . . ?
O00B C03E C01Y 122.6(4) . . ?
O00B C03E C03C 119.7(4) . . ?
C01Y C03E C03C 117.7(3) . . ?
C02E C03F C02K 121.4(3) . . ?
C02E C03F H03F 119.3 . . ?
C02K C03F H03F 119.3 . . ?
C02W C03G H03 121.0 . . ?
C03A C03G C02W 118.0(4) . . ?
C03A C03G H03 121.0 . . ?
O00G C03H C039 114.0(3) . . ?
O00G C03H H03P 108.8 . . ?
O00G C03H H03Q 108.8 . . ?
C039 C03H H03P 108.8 . . ?
C039 C03H H03Q 108.8 . . ?
H03P C03H H03Q 107.7 . . ?
C025 C03I H5 120.6 . . ?
C03B C03I C025 118.8(4) . . ?
C03B C03I H5 120.6 . . ?
O00F C03J H03E 109.0 . . ?
O00F C03J H03G 109.0 . . ?
O00F C03J C03L 113.1(3) . . ?
H03E C03J H03G 107.8 . . ?
C03L C03J H03E 109.0 . . ?
C03L C03J H03G 109.0 . . ?
O004 C03K H03R 109.6 . . ?
O004 C03K H03S 109.6 . . ?
O004 C03K C03N 110.1(3) . . ?
H03R C03K H03S 108.1 . . ?
C03N C03K H03R 109.6 . . ?
C03N C03K H03S 109.6 . . ?
O002 C03L C03J 114.9(3) . . ?
O002 C03L H03H 108.6 . . ?
O002 C03L H03I 108.6 . . ?
C03J C03L H03H 108.6 . . ?
C03J C03L H03I 108.6 . . ?
H03H C03L H03I 107.5 . . ?
C03D C03M H03T 119.7 . . ?
C03D C03M C03O 120.5(4) . . ?
C03O C03M H03T 119.7 . . ?
O003 C03N C03K 114.1(3) . . ?
O003 C03N H03U 108.7 . . ?
O003 C03N H03V 108.7 . . ?
C03K C03N H03U 108.7 . . ?
C03K C03N H03V 108.7 . . ?
H03U C03N H03V 107.6 . . ?
C02X C03O C03M 120.3(4) . . ?
C02X C03O H03W 119.8 . . ?
C03M C03O H03W 119.8 . . ?
O00F C03P H03J 109.5 . . ?
O00F C03P H03K 109.5 . . ?
O00F C03P H03L 109.5 . . ?
H03J C03P H03K 109.5 . . ?
H03J C03P H03L 109.5 . . ?
H03K C03P H03L 109.5 . . ?
O00G C03Q H03X 109.5 . . ?
O00G C03Q H03Y 109.5 . . ?
O00G C03Q H 109.5 . . ?
H03X C03Q H03Y 109.5 . . ?
H03X C03Q H 109.5 . . ?
H03Y C03Q H 109.5 . . ?
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 C01J 1.350(4) . ?
O001 C038 1.425(5) . ?
O002 C031 1.419(4) . ?
O002 C03L 1.423(5) . ?
O003 C027 1.348(4) . ?
O003 C03N 1.413(5) . ?
O004 C039 1.413(5) . ?
O004 C03K 1.414(4) . ?
N005 C00Y 1.284(4) . ?
N005 C023 1.458(4) . ?
N006 H006 0.8800 . ?
N006 C00Q 1.381(4) . ?
N006 C014 1.379(4) . ?
N007 H007 0.8800 . ?
N007 C00N 1.383(4) . ?
N007 C00R 1.379(4) . ?
O008 C02Q 1.210(4) . ?
N009 C01K 1.287(4) . ?
N009 C01Q 1.474(4) . ?
N00A C01A 1.297(4) . ?
N00A C01Q 1.464(4) . ?
O00B C03E 1.200(4) . ?
N00C C00P 1.292(4) . ?
N00C C023 1.465(4) . ?
N00D C012 1.335(4) . ?
N00D C02P 1.327(5) . ?
N00E C00U 1.333(4) . ?
N00E C02W 1.333(5) . ?
O00F C03J 1.419(5) . ?
O00F C03P 1.395(6) . ?
O00G C03H 1.405(5) . ?
O00G C03Q 1.395(6) . ?
N00H C00X 1.335(4) . ?
N00H C02Y 1.327(5) . ?
N00I C00T 1.342(4) . ?
N00I C02V 1.324(5) . ?
N00J C01O 1.345(4) . ?
N00J C01Z 1.321(4) . ?
N00K C018 1.353(4) . ?
N00K C01P 1.312(4) . ?
O00L C037 1.213(5) . ?
O00M C03C 1.207(5) . ?
C00N C017 1.356(4) . ?
C00N C01Q 1.508(5) . ?
C00O C013 1.424(4) . ?
C00O C01S 1.416(5) . ?
C00O C01T 1.420(5) . ?
C00P C00Y 1.477(5) . ?
C00P C010 1.450(4) . ?
C00Q C01E 1.361(4) . ?
C00Q C023 1.500(5) . ?
C00R C015 1.399(5) . ?
C00R C01L 1.414(4) . ?
C00S C015 1.486(5) . ?
C00S C01H 1.391(5) . ?
C00S C029 1.380(5) . ?
C00T C00X 1.473(5) . ?
C00T C025 1.389(5) . ?
C00U C012 1.487(5) . ?
C00U C02G 1.386(5) . ?
C00V C01B 1.380(5) . ?
C00V C01D 1.474(5) . ?
C00V C01I 1.393(5) . ?
C00W C016 1.414(5) . ?
C00W C029 1.397(5) . ?
C00W C02D 1.434(5) . ?
C00X C01Y 1.411(4) . ?
C00Y C01U 1.440(5) . ?
C00Z H00Z 0.9500 . ?
C00Z C018 1.385(5) . ?
C00Z C01V 1.377(5) . ?
C010 C018 1.483(4) . ?
C010 C01N 1.359(5) . ?
C011 C013 1.413(5) . ?
C011 C01I 1.394(5) . ?
C011 C030 1.431(5) . ?
C012 C01X 1.397(4) . ?
C013 C019 1.406(5) . ?
C014 C01C 1.415(4) . ?
C014 C01D 1.406(5) . ?
C015 C02R 1.365(5) . ?
C016 C01G 1.418(5) . ?
C016 C01M 1.420(5) . ?
C017 C01L 1.418(5) . ?
C017 C022 1.496(5) . ?
C019 C01B 1.388(4) . ?
C019 C021 1.433(5) . ?
C01A C01K 1.486(4) . ?
C01A C01R 1.453(4) . ?
C01B H01B 0.9500 . ?
C01C C01E 1.423(5) . ?
C01C C02E 1.396(5) . ?
C01D C02K 1.383(5) . ?
C01E C01W 1.494(5) . ?
C01F H01F 0.9500 . ?
C01F C01K 1.423(5) . ?
C01F C02T 1.343(5) . ?
C01G C02X 1.394(6) . ?
C01G C034 1.419(5) . ?
C01H H01H 0.9500 . ?
C01H C01M 1.392(5) . ?
C01I H01I 0.9500 . ?
C01J C01P 1.400(5) . ?
C01J C01V 1.382(5) . ?
C01L C020 1.397(5) . ?
C01M C02J 1.416(5) . ?
C01N H01N 0.9500 . ?
C01N C02F 1.434(5) . ?
C01O C01R 1.479(5) . ?
C01O C024 1.376(5) . ?
C01P H01P 0.9500 . ?
C01Q C02C 1.541(5) . ?
C01R C02I 1.357(5) . ?
C01S C02M 1.439(6) . ?
C01S C02N 1.388(5) . ?
C01T C02L 1.415(5) . ?
C01T C02S 1.397(5) . ?
C01U H01U 0.9500 . ?
C01U C02F 1.342(5) . ?
C01V H01V 0.9500 . ?
C01W H01A 0.9900 . ?
C01W H01C 0.9900 . ?
C01W C02H 1.516(5) . ?
C01X C028 1.389(5) . ?
C01X C02Q 1.472(5) . ?
C01Y C02Z 1.386(5) . ?
C01Y C03E 1.474(5) . ?
C01Z H01Z 0.9500 . ?
C01Z C027 1.391(5) . ?
C020 H020 0.9500 . ?
C020 C02O 1.371(6) . ?
C021 H021 0.9500 . ?
C021 C02L 1.352(5) . ?
C022 H02G 0.9900 . ?
C022 H02H 0.9900 . ?
C022 C02B 1.517(5) . ?
C023 C026 1.544(5) . ?
C024 H024 0.9500 . ?
C024 C02A 1.383(5) . ?
C025 C03C 1.479(5) . ?
C025 C03I 1.384(5) . ?
C026 H02A 0.9900 . ?
C026 H02B 0.9900 . ?
C026 C02H 1.529(5) . ?
C027 C02A 1.380(5) . ?
C028 H028 0.9500 . ?
C028 C033 1.376(5) . ?
C029 H029 0.9500 . ?
C02A H02I 0.9500 . ?
C02B H02J 0.9900 . ?
C02B H02O 0.9900 . ?
C02B C02C 1.523(4) . ?
C02C H02P 0.9900 . ?
C02C H02Q 0.9900 . ?
C02D H02R 0.9500 . ?
C02D C02U 1.350(5) . ?
C02E H02E 0.9500 . ?
C02E C03F 1.375(6) . ?
C02F H02F 0.9500 . ?
C02G C037 1.481(5) . ?
C02G C03A 1.384(5) . ?
C02H H02C 0.9900 . ?
C02H H02D 0.9900 . ?
C02I H02T 0.9500 . ?
C02I C02T 1.441(5) . ?
C02J H02U 0.9500 . ?
C02J C036 1.348(5) . ?
C02K H02K 0.9500 . ?
C02K C03F 1.404(5) . ?
C02L H02L 0.9500 . ?
C02M H02M 0.9500 . ?
C02M C030 1.346(5) . ?
C02N H02N 0.9500 . ?
C02N C035 1.379(6) . ?
C02O H02V 0.9500 . ?
C02O C02R 1.399(5) . ?
C02P H02Z 0.9500 . ?
C02P C033 1.387(5) . ?
C02Q C037 1.510(6) . ?
C02R H02W 0.9500 . ?
C02S H02S 0.9500 . ?
C02S C035 1.364(6) . ?
C02T H02X 0.9500 . ?
C02U H02Y 0.9500 . ?
C02U C034 1.421(6) . ?
C02V H1 0.9500 . ?
C02V C03B 1.393(6) . ?
C02W H02 0.9500 . ?
C02W C03G 1.392(6) . ?
C02X C036 1.434(6) . ?
C02X C03O 1.382(5) . ?
C02Y H2 0.9500 . ?
C02Y C032 1.383(5) . ?
C02Z H3 0.9500 . ?
C02Z C032 1.360(6) . ?
C030 H030 0.9500 . ?
C031 H03A 0.9900 . ?
C031 H03B 0.9900 . ?
C031 C038 1.478(6) . ?
C032 H032 0.9500 . ?
C033 H033 0.9500 . ?
C034 C03D 1.396(5) . ?
C035 H035 0.9500 . ?
C036 H036 0.9500 . ?
C038 H03C 0.9900 . ?
C038 H03D 0.9900 . ?
C039 H03M 0.9900 . ?
C039 H03N 0.9900 . ?
C039 C03H 1.493(6) . ?
C03A H03Z 0.9500 . ?
C03A C03G 1.367(6) . ?
C03B H4 0.9500 . ?
C03B C03I 1.360(6) . ?
C03C C03E 1.521(6) . ?
C03D H03O 0.9500 . ?
C03D C03M 1.373(7) . ?
C03F H03F 0.9500 . ?
C03G H03 0.9500 . ?
C03H H03P 0.9900 . ?
C03H H03Q 0.9900 . ?
C03I H5 0.9500 . ?
C03J H03E 0.9900 . ?
C03J H03G 0.9900 . ?
C03J C03L 1.513(6) . ?
C03K H03R 0.9900 . ?
C03K H03S 0.9900 . ?
C03K C03N 1.485(6) . ?
C03L H03H 0.9900 . ?
C03L H03I 0.9900 . ?
C03M H03T 0.9500 . ?
C03M C03O 1.383(7) . ?
C03N H03U 0.9900 . ?
C03N H03V 0.9900 . ?
C03O H03W 0.9500 . ?
C03P H03J 0.9800 . ?
C03P H03K 0.9800 . ?
C03P H03L 0.9800 . ?
C03Q H03X 0.9800 . ?
C03Q H03Y 0.9800 . ?
C03Q H 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C01J C01P N00K 178.0(3) . . . . ?
O001 C01J C01V C00Z -178.7(3) . . . . ?
O002 C031 C038 O001 -61.3(4) . . . . ?
O003 C027 C02A C024 178.0(3) . . . . ?
O004 C039 C03H O00G 54.9(5) . . . . ?
O004 C03K C03N O003 60.7(4) . . . . ?
N005 C00Y C01U C02F 179.5(4) . . . . ?
N005 C023 C026 C02H -71.6(3) . . . . ?
N006 C00Q C01E C01C -0.2(4) . . . . ?
N006 C00Q C01E C01W -176.8(3) . . . . ?
N006 C00Q C023 N005 -83.6(4) . . . . ?
N006 C00Q C023 N00C 39.1(4) . . . . ?
N006 C00Q C023 C026 159.1(3) . . . . ?
N006 C014 C01C C01E -0.1(4) . . . . ?
N006 C014 C01C C02E 178.8(3) . . . . ?
N006 C014 C01D C00V -1.5(6) . . . . ?
N006 C014 C01D C02K -177.3(4) . . . . ?
N007 C00N C017 C01L 0.7(4) . . . . ?
N007 C00N C017 C022 176.7(3) . . . . ?
N007 C00N C01Q N009 83.5(4) . . . . ?
N007 C00N C01Q N00A -39.3(4) . . . . ?
N007 C00N C01Q C02C -159.4(3) . . . . ?
N007 C00R C015 C00S -0.2(6) . . . . ?
N007 C00R C015 C02R 176.6(3) . . . . ?
N007 C00R C01L C017 0.0(4) . . . . ?
N007 C00R C01L C020 -179.1(3) . . . . ?
O008 C02Q C037 O00L 16.9(6) . . . . ?
O008 C02Q C037 C02G -163.2(4) . . . . ?
N009 C01Q C02C C02B 71.7(4) . . . . ?
N00A C01A C01K N009 -1.4(4) . . . . ?
N00A C01A C01K C01F 176.7(3) . . . . ?
N00A C01A C01R C01O 5.4(6) . . . . ?
N00A C01A C01R C02I -178.0(4) . . . . ?
N00A C01Q C02C C02B -169.3(3) . . . . ?
N00C C00P C00Y N005 1.9(4) . . . . ?
N00C C00P C00Y C01U -177.1(3) . . . . ?
N00C C00P C010 C018 -5.0(6) . . . . ?
N00C C00P C010 C01N 178.0(4) . . . . ?
N00C C023 C026 C02H 169.9(3) . . . . ?
N00D C012 C01X C028 -0.8(5) . . . . ?
N00D C012 C01X C02Q 178.1(3) . . . . ?
N00D C02P C033 C028 -0.5(6) . . . . ?
N00E C00U C012 N00D 5.6(4) . . . . ?
N00E C00U C012 C01X -171.8(3) . . . . ?
N00E C00U C02G C037 -178.9(3) . . . . ?
N00E C00U C02G C03A 2.4(6) . . . . ?
N00E C02W C03G C03A 2.3(6) . . . . ?
O00F C03J C03L O002 -58.7(5) . . . . ?
N00H C00X C01Y C02Z 1.2(5) . . . . ?
N00H C00X C01Y C03E -178.8(3) . . . . ?
N00H C02Y C032 C02Z -0.2(6) . . . . ?
N00I C00T C00X N00H -5.8(5) . . . . ?
N00I C00T C00X C01Y 172.8(3) . . . . ?
N00I C00T C025 C03C 178.1(3) . . . . ?
N00I C00T C025 C03I -1.6(6) . . . . ?
N00I C02V C03B C03I -3.0(7) . . . . ?
N00J C01O C01R C01A 160.7(3) . . . . ?
N00J C01O C01R C02I -15.6(5) . . . . ?
N00J C01O C024 C02A 1.4(5) . . . . ?
N00J C01Z C027 O003 -178.0(3) . . . . ?
N00J C01Z C027 C02A 1.7(6) . . . . ?
O00M C03C C03E O00B -14.4(6) . . . . ?
O00M C03C C03E C01Y 165.0(4) . . . . ?
C00N N007 C00R C015 -177.9(3) . . . . ?
C00N N007 C00R C01L 0.4(3) . . . . ?
C00N C017 C01L C00R -0.4(4) . . . . ?
C00N C017 C01L C020 178.5(4) . . . . ?
C00N C017 C022 C02B 13.9(5) . . . . ?
C00N C01Q C02C C02B -48.6(4) . . . . ?
C00O C013 C019 C01B -175.8(3) . . . . ?
C00O C013 C019 C021 2.0(5) . . . . ?
C00O C01S C02M C030 -2.3(6) . . . . ?
C00O C01S C02N C035 -1.5(6) . . . . ?
C00O C01T C02L C021 2.2(6) . . . . ?
C00O C01T C02S C035 -0.9(6) . . . . ?
C00P N00C C023 N005 -0.2(4) . . . . ?
C00P N00C C023 C00Q -124.6(3) . . . . ?
C00P N00C C023 C026 116.7(3) . . . . ?
C00P C00Y C01U C02F -1.8(5) . . . . ?
C00P C010 C018 N00K -160.6(3) . . . . ?
C00P C010 C018 C00Z 18.0(5) . . . . ?
C00P C010 C01N C02F 1.2(5) . . . . ?
C00Q N006 C014 C01C 0.0(4) . . . . ?
C00Q N006 C014 C01D 177.8(4) . . . . ?
C00Q C01E C01W C02H -13.8(5) . . . . ?
C00Q C023 C026 C02H 49.1(4) . . . . ?
C00R N007 C00N C017 -0.7(4) . . . . ?
C00R N007 C00N C01Q 178.4(3) . . . . ?
C00R C015 C02R C02O 2.4(5) . . . . ?
C00R C01L C020 C02O 1.8(5) . . . . ?
C00S C015 C02R C02O 179.1(4) . . . . ?
C00S C01H C01M C016 -1.7(5) . . . . ?
C00S C01H C01M C02J -178.7(3) . . . . ?
C00T N00I C02V C03B -0.6(6) . . . . ?
C00T C00X C01Y C02Z -177.4(3) . . . . ?
C00T C00X C01Y C03E 2.6(5) . . . . ?
C00T C025 C03C O00M -167.9(4) . . . . ?
C00T C025 C03C C03E 14.8(6) . . . . ?
C00T C025 C03I C03B -2.0(6) . . . . ?
C00U N00E C02W C03G 1.5(6) . . . . ?
C00U C012 C01X C028 176.4(3) . . . . ?
C00U C012 C01X C02Q -4.7(5) . . . . ?
C00U C02G C037 O00L 166.9(4) . . . . ?
C00U C02G C037 C02Q -13.1(6) . . . . ?
C00U C02G C03A C03G 1.5(6) . . . . ?
C00V C01D C02K C03F -177.1(4) . . . . ?
C00W C016 C01G C02X -177.2(3) . . . . ?
C00W C016 C01G C034 0.4(5) . . . . ?
C00W C016 C01M C01H 6.1(5) . . . . ?
C00W C016 C01M C02J -176.8(3) . . . . ?
C00W C02D C02U C034 1.4(6) . . . . ?
C00X N00H C02Y C032 1.0(5) . . . . ?
C00X C00T C025 C03C -3.1(5) . . . . ?
C00X C00T C025 C03I 177.2(3) . . . . ?
C00X C01Y C02Z C032 -0.4(5) . . . . ?
C00X C01Y C03E O00B -171.4(4) . . . . ?
C00X C01Y C03E C03C 9.2(5) . . . . ?
C00Y N005 C023 N00C 1.4(4) . . . . ?
C00Y N005 C023 C00Q 124.9(3) . . . . ?
C00Y N005 C023 C026 -117.4(3) . . . . ?
C00Y C00P C010 C018 172.9(3) . . . . ?
C00Y C00P C010 C01N -4.1(5) . . . . ?
C00Y C01U C02F C01N -1.3(6) . . . . ?
C010 C00P C00Y N005 -176.5(3) . . . . ?
C010 C00P C00Y C01U 4.6(5) . . . . ?
C010 C01N C02F C01U 1.6(6) . . . . ?
C011 C013 C019 C01B 3.5(5) . . . . ?
C011 C013 C019 C021 -178.7(3) . . . . ?
C012 N00D C02P C033 -0.2(5) . . . . ?
C012 C00U C02G C037 1.8(5) . . . . ?
C012 C00U C02G C03A -176.9(3) . . . . ?
C012 C01X C028 C033 0.1(5) . . . . ?
C012 C01X C02Q O008 171.8(4) . . . . ?
C012 C01X C02Q C037 -6.8(5) . . . . ?
C013 C00O C01S C02M 3.6(5) . . . . ?
C013 C00O C01S C02N -175.9(3) . . . . ?
C013 C00O C01T C02L -1.7(5) . . . . ?
C013 C00O C01T C02S 177.1(3) . . . . ?
C013 C011 C01I C00V 1.0(5) . . . . ?
C013 C011 C030 C02M 4.6(5) . . . . ?
C013 C019 C01B C00V -0.6(5) . . . . ?
C013 C019 C021 C02L -1.6(6) . . . . ?
C014 N006 C00Q C01E 0.1(4) . . . . ?
C014 N006 C00Q C023 -179.5(3) . . . . ?
C014 C01C C01E C00Q 0.2(4) . . . . ?
C014 C01C C01E C01W 176.5(3) . . . . ?
C014 C01C C02E C03F -0.6(6) . . . . ?
C014 C01D C02K C03F -1.2(6) . . . . ?
C015 C00R C01L C017 178.5(3) . . . . ?
C015 C00R C01L C020 -0.7(5) . . . . ?
C015 C00S C01H C01M 174.7(3) . . . . ?
C015 C00S C029 C00W -173.4(3) . . . . ?
C016 C00W C029 C00S -0.9(5) . . . . ?
C016 C00W C02D C02U 2.9(6) . . . . ?
C016 C01G C02X C036 -5.9(5) . . . . ?
C016 C01G C02X C03O 175.0(3) . . . . ?
C016 C01G C034 C02U 3.9(5) . . . . ?
C016 C01G C034 C03D -174.8(3) . . . . ?
C016 C01M C02J C036 -6.1(5) . . . . ?
C017 C00N C01Q N009 -97.5(4) . . . . ?
C017 C00N C01Q N00A 139.6(3) . . . . ?
C017 C00N C01Q C02C 19.5(4) . . . . ?
C017 C01L C020 C02O -177.0(4) . . . . ?
C017 C022 C02B C02C -43.7(4) . . . . ?
C018 N00K C01P C01J 0.8(5) . . . . ?
C018 C00Z C01V C01J 0.2(5) . . . . ?
C018 C010 C01N C02F -175.9(3) . . . . ?
C019 C021 C02L C01T -0.5(6) . . . . ?
C01A N00A C01Q N009 0.9(4) . . . . ?
C01A N00A C01Q C00N 125.0(3) . . . . ?
C01A N00A C01Q C02C -116.3(3) . . . . ?
C01A C01R C02I C02T -0.9(5) . . . . ?
C01B C00V C01D C014 -120.5(4) . . . . ?
C01B C00V C01D C02K 55.1(5) . . . . ?
C01B C00V C01I C011 1.9(5) . . . . ?
C01B C019 C021 C02L 176.1(4) . . . . ?
C01C C014 C01D C00V 176.0(3) . . . . ?
C01C C014 C01D C02K 0.2(5) . . . . ?
C01C C01E C01W C02H 170.4(3) . . . . ?
C01C C02E C03F C02K -0.4(6) . . . . ?
C01D C00V C01B C019 175.3(3) . . . . ?
C01D C00V C01I C011 -175.4(3) . . . . ?
C01D C014 C01C C01E -178.1(3) . . . . ?
C01D C014 C01C C02E 0.7(5) . . . . ?
C01D C02K C03F C02E 1.3(7) . . . . ?
C01E C00Q C023 N005 96.8(4) . . . . ?
C01E C00Q C023 N00C -140.5(3) . . . . ?
C01E C00Q C023 C026 -20.5(4) . . . . ?
C01E C01C C02E C03F 177.9(4) . . . . ?
C01E C01W C02H C026 43.6(4) . . . . ?
C01G C016 C01M C01H -171.8(3) . . . . ?
C01G C016 C01M C02J 5.3(5) . . . . ?
C01G C02X C036 C02J 5.1(6) . . . . ?
C01G C02X C03O C03M -0.7(6) . . . . ?
C01G C034 C03D C03M 0.2(6) . . . . ?
C01H C00S C015 C00R -55.7(5) . . . . ?
C01H C00S C015 C02R 127.7(4) . . . . ?
C01H C00S C029 C00W 5.3(5) . . . . ?
C01H C01M C02J C036 170.8(4) . . . . ?
C01I C00V C01B C019 -2.1(5) . . . . ?
C01I C00V C01D C014 56.8(5) . . . . ?
C01I C00V C01D C02K -127.6(4) . . . . ?
C01I C011 C013 C00O 175.6(3) . . . . ?
C01I C011 C013 C019 -3.7(5) . . . . ?
C01I C011 C030 C02M -174.2(4) . . . . ?
C01J O001 C038 C031 -85.2(4) . . . . ?
C01K N009 C01Q N00A -1.7(4) . . . . ?
C01K N009 C01Q C00N -125.2(3) . . . . ?
C01K N009 C01Q C02C 117.4(3) . . . . ?
C01K C01A C01R C01O -172.7(3) . . . . ?
C01K C01A C01R C02I 3.9(5) . . . . ?
C01K C01F C02T C02I 0.8(6) . . . . ?
C01L C00R C015 C00S -178.2(3) . . . . ?
C01L C00R C015 C02R -1.4(5) . . . . ?
C01L C017 C022 C02B -171.1(3) . . . . ?
C01L C020 C02O C02R -0.9(6) . . . . ?
C01M C016 C01G C02X 0.8(5) . . . . ?
C01M C016 C01G C034 178.3(3) . . . . ?
C01M C02J C036 C02X 1.0(6) . . . . ?
C01N C010 C018 N00K 16.2(5) . . . . ?
C01N C010 C018 C00Z -165.2(3) . . . . ?
C01O N00J C01Z C027 -0.2(6) . . . . ?
C01O C01R C02I C02T 175.7(3) . . . . ?
C01O C024 C02A C027 0.1(5) . . . . ?
C01P N00K C018 C00Z 1.4(5) . . . . ?
C01P N00K C018 C010 -180.0(3) . . . . ?
C01P C01J C01V C00Z 1.8(5) . . . . ?
C01Q N009 C01K C01A 1.8(4) . . . . ?
C01Q N009 C01K C01F -176.2(4) . . . . ?
C01Q N00A C01A C01K 0.2(4) . . . . ?
C01Q N00A C01A C01R -178.0(3) . . . . ?
C01Q C00N C017 C01L -178.4(3) . . . . ?
C01Q C00N C017 C022 -2.3(5) . . . . ?
C01R C01A C01K N009 177.0(3) . . . . ?
C01R C01A C01K C01F -4.8(5) . . . . ?
C01R C01O C024 C02A -179.7(3) . . . . ?
C01R C02I C02T C01F -1.6(6) . . . . ?
C01S C00O C013 C011 -0.9(5) . . . . ?
C01S C00O C013 C019 178.4(3) . . . . ?
C01S C00O C01T C02L 179.5(3) . . . . ?
C01S C00O C01T C02S -1.7(5) . . . . ?
C01S C02M C030 C011 -1.8(6) . . . . ?
C01S C02N C035 C02S -1.1(6) . . . . ?
C01T C00O C013 C011 -179.6(3) . . . . ?
C01T C00O C013 C019 -0.3(5) . . . . ?
C01T C00O C01S C02M -177.6(3) . . . . ?
C01T C00O C01S C02N 2.9(5) . . . . ?
C01T C02S C035 C02N 2.3(6) . . . . ?
C01V C00Z C018 N00K -1.9(5) . . . . ?
C01V C00Z C018 C010 179.6(3) . . . . ?
C01V C01J C01P N00K -2.5(5) . . . . ?
C01X C028 C033 C02P 0.4(6) . . . . ?
C01X C02Q C037 O00L -164.4(4) . . . . ?
C01X C02Q C037 C02G 15.5(5) . . . . ?
C01Y C02Z C032 C02Y -0.1(6) . . . . ?
C01Z N00J C01O C01R 179.7(3) . . . . ?
C01Z N00J C01O C024 -1.4(5) . . . . ?
C01Z C027 C02A C024 -1.6(5) . . . . ?
C020 C02O C02R C015 -1.2(6) . . . . ?
C021 C019 C01B C00V -178.3(3) . . . . ?
C022 C017 C01L C00R -176.1(3) . . . . ?
C022 C017 C01L C020 2.9(7) . . . . ?
C022 C02B C02C C01Q 64.4(4) . . . . ?
C023 N005 C00Y C00P -1.8(4) . . . . ?
C023 N005 C00Y C01U 177.0(3) . . . . ?
C023 N00C C00P C00Y -0.8(4) . . . . ?
C023 N00C C00P C010 177.2(3) . . . . ?
C023 C00Q C01E C01C 179.5(3) . . . . ?
C023 C00Q C01E C01W 2.8(5) . . . . ?
C023 C026 C02H C01W -64.4(4) . . . . ?
C024 C01O C01R C01A -18.2(5) . . . . ?
C024 C01O C01R C02I 165.4(4) . . . . ?
C025 C00T C00X N00H 175.3(3) . . . . ?
C025 C00T C00X C01Y -6.0(5) . . . . ?
C025 C03C C03E O00B 163.0(4) . . . . ?
C025 C03C C03E C01Y -17.6(5) . . . . ?
C027 O003 C03N C03K 85.2(4) . . . . ?
C028 C01X C02Q O008 -9.2(6) . . . . ?
C028 C01X C02Q C037 172.1(4) . . . . ?
C029 C00S C015 C00R 123.0(4) . . . . ?
C029 C00S C015 C02R -53.6(5) . . . . ?
C029 C00S C01H C01M -4.0(5) . . . . ?
C029 C00W C016 C01G 173.1(3) . . . . ?
C029 C00W C016 C01M -4.9(5) . . . . ?
C029 C00W C02D C02U -173.8(4) . . . . ?
C02D C00W C016 C01G -3.8(5) . . . . ?
C02D C00W C016 C01M 178.3(3) . . . . ?
C02D C00W C029 C00S 175.9(3) . . . . ?
C02D C02U C034 C01G -4.9(6) . . . . ?
C02D C02U C034 C03D 173.7(4) . . . . ?
C02E C01C C01E C00Q -178.5(4) . . . . ?
C02E C01C C01E C01W -2.1(7) . . . . ?
C02G C00U C012 N00D -175.1(3) . . . . ?
C02G C00U C012 C01X 7.5(5) . . . . ?
C02G C03A C03G C02W -3.7(6) . . . . ?
C02L C01T C02S C035 177.8(4) . . . . ?
C02M C01S C02N C035 179.0(4) . . . . ?
C02N C01S C02M C030 177.1(4) . . . . ?
C02P N00D C012 C00U -176.5(3) . . . . ?
C02P N00D C012 C01X 0.8(5) . . . . ?
C02Q C01X C028 C033 -178.8(3) . . . . ?
C02S C01T C02L C021 -176.6(4) . . . . ?
C02T C01F C01K N009 -179.8(4) . . . . ?
C02T C01F C01K C01A 2.4(5) . . . . ?
C02U C034 C03D C03M -178.4(4) . . . . ?
C02V N00I C00T C00X -176.0(3) . . . . ?
C02V N00I C00T C025 2.9(5) . . . . ?
C02V C03B C03I C025 4.1(6) . . . . ?
C02W N00E C00U C012 175.5(3) . . . . ?
C02W N00E C00U C02G -3.9(5) . . . . ?
C02X C01G C034 C02U -178.6(3) . . . . ?
C02X C01G C034 C03D 2.8(5) . . . . ?
C02Y N00H C00X C00T 177.2(3) . . . . ?
C02Y N00H C00X C01Y -1.4(5) . . . . ?
C02Z C01Y C03E O00B 8.6(6) . . . . ?
C02Z C01Y C03E C03C -170.8(4) . . . . ?
C030 C011 C013 C00O -3.2(5) . . . . ?
C030 C011 C013 C019 177.4(3) . . . . ?
C030 C011 C01I C00V 179.8(3) . . . . ?
C031 O002 C03L C03J -60.9(5) . . . . ?
C034 C01G C02X C036 176.6(3) . . . . ?
C034 C01G C02X C03O -2.5(6) . . . . ?
C034 C03D C03M C03O -3.4(7) . . . . ?
C036 C02X C03O C03M -179.8(4) . . . . ?
C037 C02G C03A C03G -177.1(4) . . . . ?
C038 O001 C01J C01P -177.7(3) . . . . ?
C038 O001 C01J C01V 2.8(5) . . . . ?
C039 O004 C03K C03N 144.0(3) . . . . ?
C03A C02G C037 O00L -14.5(7) . . . . ?
C03A C02G C037 C02Q 165.5(4) . . . . ?
C03C C025 C03I C03B 178.3(4) . . . . ?
C03D C03M C03O C02X 3.7(7) . . . . ?
C03E C01Y C02Z C032 179.6(4) . . . . ?
C03I C025 C03C O00M 11.8(7) . . . . ?
C03I C025 C03C C03E -165.5(4) . . . . ?
C03K O004 C039 C03H 58.3(5) . . . . ?
C03L O002 C031 C038 -142.9(3) . . . . ?
C03N O003 C027 C01Z 177.6(3) . . . . ?
C03N O003 C027 C02A -2.0(6) . . . . ?
C03O C02X C036 C02J -175.8(4) . . . . ?
C03P O00F C03J C03L -78.4(5) . . . . ?
C03Q O00G C03H C039 74.7(5) . . . . ?
