#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:48:26 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/41/7134126.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_7134126
loop_
_publ_author_name
'Yoo, Jeong Yeon'
'Kim, Chanwoo'
'Kwon, Ji Hoon'
'Cho, Hana'
'Jeong, Kiyoung'
'Park, Wonwoo'
'Kim, Younghun'
'Lee, Dongwhan'
'Park, Seung Bum'
_publ_section_title
;
 Rational design strategies for innovative small-molecule scaffolds
 inspired by three pivotal protein secondary structures.
;
_journal_issue                   11
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2285
_journal_page_last               2288
_journal_paper_doi               10.1039/d4cc06630h
_journal_volume                  61
_journal_year                    2025
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C31 H39 N5 O3'
_chemical_formula_sum            'C31 H39 N5 O3'
_chemical_formula_weight         529.67
_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             2024-04-29
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-08 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                103.810(3)
_cell_angle_beta                 97.871(3)
_cell_angle_gamma                104.236(3)
_cell_formula_units_Z            2
_cell_length_a                   6.2988(6)
_cell_length_b                   12.7745(11)
_cell_length_c                   18.4302(14)
_cell_measurement_reflns_used    8996
_cell_measurement_temperature    100.10
_cell_measurement_theta_max      28.431
_cell_measurement_theta_min      2.326
_cell_volume                     1365.4(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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      100.10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1144
_diffrn_reflns_av_unetI/netI     0.1264
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47655
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.464
_diffrn_reflns_theta_min         2.327
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7424
_exptl_absorpt_correction_T_min  0.6035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1583 before and 0.0912 after correction.
The Ratio of minimum to maximum transmission is 0.8129.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Flack x determined using 2875 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.2(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         13071
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.0900
_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)+(0.0187P)²+1.5997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1548
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.912
_reflns_number_gt                8856
_reflns_number_total             13071
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc06630h2.cif
_cod_data_source_block           JY-02-090
_cod_depositor_comments
'Adding full bibliography for 7134125--7134127.cif.'
_cod_database_code               7134126
_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.
;
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.975
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C019(H019), C01F(H01H), C01P(H6), C020(H020)
2.b Secondary CH2 refined with riding coordinates:
 C00G(H00A,H00B), C00Q(H00C,H00D), C00T(H00E,H00F), C00U(H00J,H00K), C00Y(H00M,
 H00N), C01B(H01W,H01X), C01I(H2,H), C01J(H3,HA), C01L(H01J,H01K), C01N(H01L,
 H01M), C01S(H01N,H01O), C01W(H8,HD), C024(H02F,H02G), C025(H02A,H02B)
2.c Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00O(H00O), C00P(H00P), C00S(H00S), C00X(H00X), C010(H010),
 C011(H011), C012(H012), C014(H014), C017(H017), C018(H018), C01C(H01D),
 C01D(H01), C01G(H01I), C01H(H1), C01M(H5), C01T(H7), C01V(H01V), C01X(H9),
 C01Y(H01Y), C01Z(H01Z), C022(H022)
2.d Idealised Me refined as rotating group:
 C00W(H00G,H00H,H00I), C015(H01A,H01B,H01C), C01A(H01S,H01T,H01U), C01E(H01E,
 H01F,H01G), C01K(H4,HB,HC), C01U(H01P,H01Q,H01R), C023(H02C,H02D,H02E),
 C026(H02H,H02I,H02J)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.8490(7) 0.2882(4) 0.7719(2) 0.0209(10) Uani 1 1 d . . . . .
O002 O 0.5962(7) 0.3877(3) 0.7879(2) 0.0175(9) Uani 1 1 d . . . . .
O003 O 0.3918(7) 0.5926(3) 0.2197(2) 0.0221(10) Uani 1 1 d . . . . .
O004 O 0.4972(7) -0.0771(3) 0.8942(2) 0.0234(9) Uani 1 1 d . . . . .
N005 N 0.0476(8) 0.2397(4) 0.5531(3) 0.0152(11) Uani 1 1 d . . . . .
N006 N 1.1989(8) 0.9304(4) 0.4678(3) 0.0166(11) Uani 1 1 d . . . . .
O007 O 0.5242(7) 1.1339(4) 0.1327(2) 0.0298(10) Uani 1 1 d . . . . .
O008 O 0.1419(8) 0.6944(4) 0.2226(3) 0.0259(11) Uani 1 1 d . . . . .
N009 N 0.4792(8) 0.2099(4) 0.7158(3) 0.0148(11) Uani 1 1 d . . . . .
N00A N -0.1589(8) -0.0617(4) 0.6052(3) 0.0160(11) Uani 1 1 d . . . . .
N00B N 1.1543(9) 1.0489(4) 0.3874(3) 0.0174(11) Uani 1 1 d . . . . .
N00C N 0.1434(9) -0.0049(4) 0.7104(3) 0.0152(11) Uani 1 1 d . . . . .
C00D C 0.3516(10) 0.4208(5) 0.5918(3) 0.0166(13) Uani 1 1 d . . . . .
N00E N 0.5026(8) 0.7719(4) 0.2903(3) 0.0177(11) Uani 1 1 d . . . . .
N00F N 0.8562(9) 1.0001(4) 0.2867(3) 0.0181(12) Uani 1 1 d . . . . .
C00G C 0.5058(10) 0.0998(5) 0.6831(3) 0.0162(13) Uani 1 1 d . . . . .
H00A H 0.667567 0.105996 0.692228 0.019 Uiso 1 1 calc R U . . .
H00B H 0.449765 0.077804 0.627164 0.019 Uiso 1 1 calc R U . . .
N00H N 0.9462(9) 0.7559(4) 0.4480(3) 0.0170(11) Uani 1 1 d . . . . .
C00I C 0.6586(10) 0.2947(5) 0.7600(3) 0.0150(13) Uani 1 1 d . . . . .
N00J N -0.2027(8) 0.0635(4) 0.5303(3) 0.0152(11) Uani 1 1 d . . . . .
C00K C 0.7633(11) 0.4950(5) 0.8304(3) 0.0198(14) Uani 1 1 d . . . . .
C00L C 0.3601(12) 0.3971(6) 0.3906(4) 0.0246(15) Uani 1 1 d . . . . .
H00L H 0.214301 0.356402 0.393031 0.030 Uiso 1 1 calc R U . . .
C00M C 0.0245(10) 0.0184(5) 0.6496(3) 0.0133(13) Uani 1 1 d . . . . .
C00N C -0.0173(10) 0.1427(5) 0.5749(3) 0.0132(13) Uani 1 1 d . . . . .
C00O C 0.2753(11) 0.5943(5) 0.6503(4) 0.0239(15) Uani 1 1 d . . . . .
H00O H 0.176776 0.631801 0.672369 0.029 Uiso 1 1 calc R U . . .
C00P C 1.2602(11) 1.0217(5) 0.4440(4) 0.0197(14) Uani 1 1 d . . . . .
H00P H 1.399119 1.074618 0.471378 0.024 Uiso 1 1 calc R U . . .
C00Q C 0.2863(10) 0.2936(5) 0.5601(3) 0.0173(13) Uani 1 1 d . . . . .
H00C H 0.324480 0.274266 0.509190 0.021 Uiso 1 1 calc R U . . .
H00D H 0.374890 0.263108 0.594035 0.021 Uiso 1 1 calc R U . . .
C00R C 0.9677(10) 0.9688(5) 0.3442(3) 0.0165(14) Uani 1 1 d . . . . .
C00S C 0.5610(11) 0.4840(5) 0.5868(3) 0.0209(14) Uani 1 1 d . . . . .
H00S H 0.660623 0.446674 0.565406 0.025 Uiso 1 1 calc R U . . .
C00T C 0.2506(10) 0.2202(5) 0.7068(3) 0.0152(13) Uani 1 1 d . . . . .
H00E H 0.252497 0.293825 0.697903 0.018 Uiso 1 1 calc R U . . .
H00F H 0.196933 0.218364 0.754665 0.018 Uiso 1 1 calc R U . . .
C00U C 0.7356(10) 0.7648(5) 0.2959(3) 0.0150(13) Uani 1 1 d . . . . .
H00J H 0.779604 0.763039 0.246196 0.018 Uiso 1 1 calc R U . . .
H00K H 0.743596 0.694089 0.307806 0.018 Uiso 1 1 calc R U . . .
C00V C 0.0909(10) 0.1274(5) 0.6415(3) 0.0142(13) Uani 1 1 d . . . . .
C00W C -0.0957(11) 0.2502(6) 0.4877(4) 0.0207(15) Uani 1 1 d . . . . .
H00G H -0.077862 0.201088 0.440651 0.031 Uiso 1 1 calc R U . . .
H00H H -0.053370 0.328498 0.485865 0.031 Uiso 1 1 calc R U . . .
H00I H -0.252283 0.228041 0.492655 0.031 Uiso 1 1 calc R U . . .
C00X C 0.5019(12) 0.3400(6) 0.3617(4) 0.0278(17) Uani 1 1 d . . . . .
H00X H 0.455926 0.260037 0.345061 0.033 Uiso 1 1 calc R U . . .
C00Y C 0.7104(11) 0.7015(5) 0.4441(3) 0.0187(14) Uani 1 1 d . . . . .
H00M H 0.617635 0.732657 0.412065 0.022 Uiso 1 1 calc R U . . .
H00N H 0.679439 0.720751 0.496151 0.022 Uiso 1 1 calc R U . . .
C00Z C 0.8966(10) 0.8639(5) 0.3572(3) 0.0152(13) Uani 1 1 d . . . . .
C010 C 0.4281(11) 0.5143(5) 0.4165(3) 0.0220(15) Uani 1 1 d . . . . .
H010 H 0.329546 0.553050 0.437297 0.026 Uiso 1 1 calc R U . . .
C011 C 0.7787(12) 0.5164(6) 0.3813(4) 0.0250(15) Uani 1 1 d . . . . .
H011 H 0.922228 0.556628 0.376663 0.030 Uiso 1 1 calc R U . . .
C012 C 0.2121(11) 0.4776(5) 0.6245(3) 0.0196(14) Uani 1 1 d . . . . .
H012 H 0.070152 0.435896 0.629501 0.023 Uiso 1 1 calc R U . . .
C013 C 1.0113(10) 0.8517(5) 0.4247(3) 0.0156(13) Uani 1 1 d . . . . .
C014 C 0.1004(13) 1.2230(6) -0.0836(4) 0.0277(16) Uani 1 1 d . . . . .
H014 H -0.009868 1.235310 -0.118641 0.033 Uiso 1 1 calc R U . . .
C015 C 0.6210(13) 0.5752(6) 0.8402(4) 0.0320(17) Uani 1 1 d . . . . .
H01A H 0.543801 0.573903 0.789977 0.048 Uiso 1 1 calc R U . . .
H01B H 0.716919 0.651668 0.867001 0.048 Uiso 1 1 calc R U . . .
H01C H 0.510216 0.551973 0.870158 0.048 Uiso 1 1 calc R U . . .
C016 C 0.5893(12) -0.1865(5) 0.9772(4) 0.0225(15) Uani 1 1 d . . . . .
C017 C 0.6253(12) 0.6002(6) 0.6126(4) 0.0253(16) Uani 1 1 d . . . . .
H017 H 0.768715 0.641978 0.608840 0.030 Uiso 1 1 calc R U . . .
C018 C -0.2646(10) -0.0309(5) 0.5503(3) 0.0150(13) Uani 1 1 d . . . . .
H018 H -0.402646 -0.083160 0.521532 0.018 Uiso 1 1 calc R U . . .
C019 C 0.3835(10) -0.0863(5) 0.8194(3) 0.0190(14) Uani 1 1 d . . . . .
H019 H 0.400612 -0.154147 0.783114 0.023 Uiso 1 1 calc R U . . .
C01A C 1.0961(11) 0.7451(5) 0.5125(4) 0.0204(14) Uani 1 1 d . . . . .
H01S H 1.096086 0.800692 0.559430 0.031 Uiso 1 1 calc R U . . .
H01T H 1.248382 0.758230 0.502867 0.031 Uiso 1 1 calc R U . . .
H01U H 1.044050 0.669152 0.518090 0.031 Uiso 1 1 calc R U . . .
C01B C 0.5992(12) 1.1587(6) 0.0685(4) 0.0296(17) Uani 1 1 d . . . . .
H01W H 0.639117 1.093526 0.038798 0.035 Uiso 1 1 calc R U . . .
H01X H 0.735357 1.224079 0.085674 0.035 Uiso 1 1 calc R U . . .
C01C C 0.4821(12) 0.6562(6) 0.6438(4) 0.0262(16) Uani 1 1 d . . . . .
H01D H 0.525325 0.736161 0.660533 0.031 Uiso 1 1 calc R U . . .
C01D C 0.3256(13) 1.2763(6) -0.0761(4) 0.0275(17) Uani 1 1 d . . . . .
H01 H 0.369974 1.326619 -0.105461 0.033 Uiso 1 1 calc R U . . .
C01E C 0.9344(12) 0.5289(6) 0.7835(4) 0.0285(16) Uani 1 1 d . . . . .
H01E H 1.026167 0.476792 0.777924 0.043 Uiso 1 1 calc R U . . .
H01F H 1.030658 0.605580 0.809411 0.043 Uiso 1 1 calc R U . . .
H01G H 0.857014 0.526238 0.732926 0.043 Uiso 1 1 calc R U . . .
C01F C 0.3858(8) 0.0063(4) 0.7143(3) 0.0160(11) Uani 1 1 d . . . . .
H01H H 0.396206 -0.066169 0.681496 0.019 Uiso 1 1 calc R U . . .
C01G C 0.8165(12) -0.1346(6) 0.9866(4) 0.0242(15) Uani 1 1 d . . . . .
H01I H 0.865818 -0.086353 0.956444 0.029 Uiso 1 1 calc R U . . .
C01H C 0.4865(13) 1.2565(6) -0.0261(4) 0.0265(16) Uani 1 1 d . . . . .
H1 H 0.640839 1.291608 -0.022138 0.032 Uiso 1 1 calc R U . . .
C01I C 0.9892(10) 1.0591(5) 0.2410(3) 0.0257(14) Uani 1 1 d . . . . .
H2 H 1.012258 1.002533 0.197971 0.031 Uiso 1 1 calc R U . . .
H H 1.138220 1.103679 0.273122 0.031 Uiso 1 1 calc R U . . .
C01J C 0.5132(10) 1.0192(5) 0.2172(4) 0.0230(14) Uani 1 1 d . . . . .
H3 H 0.358461 0.977629 0.188682 0.028 Uiso 1 1 calc R U . . .
HA H 0.505696 1.080127 0.260658 0.028 Uiso 1 1 calc R U . . .
C01K C 0.0425(12) 0.4544(6) 0.2162(4) 0.0306(17) Uani 1 1 d . . . . .
H4 H 0.110273 0.456687 0.267943 0.046 Uiso 1 1 calc R U . . .
HB H -0.054786 0.378179 0.189476 0.046 Uiso 1 1 calc R U . . .
HC H -0.046191 0.507843 0.219166 0.046 Uiso 1 1 calc R U . . .
C01L C 0.0296(9) -0.1043(5) 0.7315(3) 0.0189(13) Uani 1 1 d . . . . .
H01J H 0.039995 -0.173060 0.695421 0.023 Uiso 1 1 calc R U . . .
H01K H -0.130852 -0.108965 0.728290 0.023 Uiso 1 1 calc R U . . .
C01M C 0.0386(12) 1.1519(6) -0.0395(4) 0.0267(16) Uani 1 1 d . . . . .
H5 H -0.115328 1.114703 -0.044561 0.032 Uiso 1 1 calc R U . . .
C01N C 0.4935(10) 0.0169(5) 0.7961(3) 0.0195(13) Uani 1 1 d . . . . .
H01L H 0.655339 0.024859 0.799941 0.023 Uiso 1 1 calc R U . . .
H01M H 0.477279 0.085101 0.831093 0.023 Uiso 1 1 calc R U . . .
C01O C 0.3296(11) 0.6861(5) 0.2418(4) 0.0194(14) Uani 1 1 d . . . . .
C01P C 0.6218(8) 0.9399(5) 0.2469(3) 0.0189(12) Uani 1 1 d . . . . .
H6 H 0.623696 0.878253 0.202015 0.023 Uiso 1 1 calc R U . . .
C01Q C 0.6394(11) 0.5747(5) 0.4121(3) 0.0185(13) Uani 1 1 d . . . . .
C01R C 0.2237(11) 0.4855(5) 0.1734(4) 0.0247(15) Uani 1 1 d . . . . .
C01S C 0.1358(9) -0.0975(5) 0.8123(3) 0.0204(13) Uani 1 1 d . . . . .
H01N H 0.115222 -0.031881 0.848706 0.025 Uiso 1 1 calc R U . . .
H01O H 0.060918 -0.166294 0.825331 0.025 Uiso 1 1 calc R U . . .
C01T C 0.7112(13) 0.3994(6) 0.3569(4) 0.0316(17) Uani 1 1 d . . . . .
H7 H 0.810008 0.360195 0.336776 0.038 Uiso 1 1 calc R U . . .
C01U C 0.8723(13) 0.4882(6) 0.9069(4) 0.0311(17) Uani 1 1 d . . . . .
H01P H 0.756378 0.463575 0.934668 0.047 Uiso 1 1 calc R U . . .
H01Q H 0.971763 0.562573 0.936690 0.047 Uiso 1 1 calc R U . . .
H01R H 0.959407 0.434106 0.898894 0.047 Uiso 1 1 calc R U . . .
C01V C 0.6793(13) -0.2768(6) 1.0740(4) 0.0299(17) Uani 1 1 d . . . . .
H01V H 0.631647 -0.326006 1.103763 0.036 Uiso 1 1 calc R U . . .
C01W C 0.8811(10) 1.1362(5) 0.2095(3) 0.0250(14) Uani 1 1 d . . . . .
H8 H 0.968941 1.167634 0.175032 0.030 Uiso 1 1 calc R U . . .
HD H 0.876058 1.199540 0.251779 0.030 Uiso 1 1 calc R U . . .
C01X C 0.1984(12) 1.1338(6) 0.0121(4) 0.0248(15) Uani 1 1 d . . . . .
H9 H 0.153490 1.086054 0.043010 0.030 Uiso 1 1 calc R U . . .
C01Y C 0.5228(12) -0.2582(6) 1.0215(4) 0.0267(16) Uani 1 1 d . . . . .
H01Y H 0.368200 -0.294767 1.015661 0.032 Uiso 1 1 calc R U . . .
C01Z C 0.9027(13) -0.2241(6) 1.0827(4) 0.0273(16) Uani 1 1 d . . . . .
H01Z H 1.009964 -0.237033 1.118492 0.033 Uiso 1 1 calc R U . . .
C020 C 0.6451(12) 1.0690(6) 0.1659(4) 0.0256(15) Uani 1 1 d . . . . .
H020 H 0.655655 1.005873 0.123751 0.031 Uiso 1 1 calc R U . . .
C021 C 0.4213(12) 1.1851(5) 0.0183(4) 0.0226(15) Uani 1 1 d . . . . .
C022 C 0.9720(13) -0.1524(6) 1.0398(4) 0.0292(17) Uani 1 1 d . . . . .
H022 H 1.126763 -0.115096 1.046580 0.035 Uiso 1 1 calc R U . . .
C023 C 0.3638(13) 0.4034(6) 0.1673(4) 0.0328(17) Uani 1 1 d . . . . .
H02C H 0.488027 0.428656 0.142903 0.049 Uiso 1 1 calc R U . . .
H02D H 0.270151 0.328289 0.136637 0.049 Uiso 1 1 calc R U . . .
H02E H 0.423564 0.400485 0.218554 0.049 Uiso 1 1 calc R U . . .
C024 C 0.4891(10) 0.8861(5) 0.2987(3) 0.0194(13) Uani 1 1 d . . . . .
H02F H 0.549741 0.931644 0.352509 0.023 Uiso 1 1 calc R U . . .
H02G H 0.330549 0.884643 0.285312 0.023 Uiso 1 1 calc R U . . .
C025 C 0.4198(12) -0.1782(6) 0.9153(4) 0.0260(16) Uani 1 1 d . . . . .
H02A H 0.389094 -0.244041 0.870051 0.031 Uiso 1 1 calc R U . . .
H02B H 0.278074 -0.179452 0.933051 0.031 Uiso 1 1 calc R U . . .
C026 C 0.1335(13) 0.4948(6) 0.0946(4) 0.0341(19) Uani 1 1 d . . . . .
H02H H 0.050442 0.550833 0.100086 0.051 Uiso 1 1 calc R U . . .
H02I H 0.033642 0.421533 0.063078 0.051 Uiso 1 1 calc R U . . .
H02J H 0.258765 0.518041 0.070105 0.051 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C00I O002 C00K 121.0(5) . . ?
C01O O003 C01R 120.2(5) . . ?
C019 O004 C025 111.4(5) . . ?
C00N N005 C00Q 119.4(5) . . ?
C00N N005 C00W 117.6(5) . . ?
C00W N005 C00Q 113.7(5) . . ?
C00P N006 C013 115.0(5) . . ?
C01B O007 C020 112.9(5) . . ?
C00G N009 C00T 117.4(5) . . ?
C00I N009 C00G 119.7(5) . . ?
C00I N009 C00T 122.5(5) . . ?
C018 N00A C00M 114.3(5) . . ?
C00P N00B C00R 115.2(5) . . ?
C00M N00C C01F 118.5(5) . . ?
C00M N00C C01L 116.0(5) . . ?
C01L N00C C01F 111.9(5) . . ?
C00S C00D C00Q 118.7(6) . . ?
C012 C00D C00Q 123.2(6) . . ?
C012 C00D C00S 118.1(6) . . ?
C01O N00E C00U 120.2(5) . . ?
C01O N00E C024 117.4(5) . . ?
C024 N00E C00U 112.7(5) . . ?
C00R N00F C01I 118.3(5) . . ?
C00R N00F C01P 122.8(5) . . ?
C01I N00F C01P 113.7(5) . . ?
N009 C00G H00A 108.5 . . ?
N009 C00G H00B 108.5 . . ?
N009 C00G C01F 115.1(5) . . ?
H00A C00G H00B 107.5 . . ?
C01F C00G H00A 108.5 . . ?
C01F C00G H00B 108.5 . . ?
C00Y N00H C01A 113.0(5) . . ?
C013 N00H C00Y 121.2(5) . . ?
C013 N00H C01A 117.5(5) . . ?
O001 C00I O002 124.9(5) . . ?
O001 C00I N009 124.8(6) . . ?
O002 C00I N009 110.3(5) . . ?
C018 N00J C00N 116.4(5) . . ?
O002 C00K C015 101.9(5) . . ?
O002 C00K C01E 110.7(5) . . ?
O002 C00K C01U 110.5(5) . . ?
C015 C00K C01E 110.3(6) . . ?
C01U C00K C015 111.1(6) . . ?
C01U C00K C01E 111.9(6) . . ?
C00X C00L H00L 119.8 . . ?
C00X C00L C010 120.5(7) . . ?
C010 C00L H00L 119.8 . . ?
N00A C00M N00C 118.5(5) . . ?
N00A C00M C00V 122.9(6) . . ?
N00C C00M C00V 118.3(5) . . ?
N005 C00N C00V 123.3(5) . . ?
N00J C00N N005 116.0(5) . . ?
N00J C00N C00V 120.6(5) . . ?
C012 C00O H00O 120.0 . . ?
C01C C00O H00O 120.0 . . ?
C01C C00O C012 120.0(6) . . ?
N006 C00P H00P 115.6 . . ?
N00B C00P N006 128.9(6) . . ?
N00B C00P H00P 115.6 . . ?
N005 C00Q C00D 112.9(5) . . ?
N005 C00Q H00C 109.0 . . ?
N005 C00Q H00D 109.0 . . ?
C00D C00Q H00C 109.0 . . ?
C00D C00Q H00D 109.0 . . ?
H00C C00Q H00D 107.8 . . ?
N00B C00R N00F 114.2(5) . . ?
N00B C00R C00Z 122.1(6) . . ?
N00F C00R C00Z 123.6(6) . . ?
C00D C00S H00S 119.6 . . ?
C017 C00S C00D 120.9(6) . . ?
C017 C00S H00S 119.6 . . ?
N009 C00T H00E 109.2 . . ?
N009 C00T H00F 109.2 . . ?
N009 C00T C00V 112.2(5) . . ?
H00E C00T H00F 107.9 . . ?
C00V C00T H00E 109.2 . . ?
C00V C00T H00F 109.2 . . ?
N00E C00U H00J 109.4 . . ?
N00E C00U H00K 109.4 . . ?
N00E C00U C00Z 111.2(5) . . ?
H00J C00U H00K 108.0 . . ?
C00Z C00U H00J 109.4 . . ?
C00Z C00U H00K 109.4 . . ?
C00M C00V C00T 118.8(5) . . ?
C00N C00V C00M 115.8(5) . . ?
C00N C00V C00T 125.0(5) . . ?
N005 C00W H00G 109.5 . . ?
N005 C00W H00H 109.5 . . ?
N005 C00W H00I 109.5 . . ?
H00G C00W H00H 109.5 . . ?
H00G C00W H00I 109.5 . . ?
H00H C00W H00I 109.5 . . ?
C00L C00X H00X 120.2 . . ?
C00L C00X C01T 119.6(6) . . ?
C01T C00X H00X 120.2 . . ?
N00H C00Y H00M 108.7 . . ?
N00H C00Y H00N 108.7 . . ?
N00H C00Y C01Q 114.4(5) . . ?
H00M C00Y H00N 107.6 . . ?
C01Q C00Y H00M 108.7 . . ?
C01Q C00Y H00N 108.7 . . ?
C00R C00Z C00U 120.9(6) . . ?
C00R C00Z C013 116.0(5) . . ?
C013 C00Z C00U 122.2(5) . . ?
C00L C010 H010 119.9 . . ?
C01Q C010 C00L 120.2(6) . . ?
C01Q C010 H010 119.9 . . ?
C01Q C011 H011 119.6 . . ?
C01Q C011 C01T 120.7(7) . . ?
C01T C011 H011 119.6 . . ?
C00D C012 C00O 121.3(6) . . ?
C00D C012 H012 119.4 . . ?
C00O C012 H012 119.4 . . ?
N006 C013 N00H 115.9(6) . . ?
N006 C013 C00Z 121.8(5) . . ?
N00H C013 C00Z 122.2(6) . . ?
C01D C014 H014 120.5 . . ?
C01M C014 H014 120.5 . . ?
C01M C014 C01D 119.0(7) . . ?
C00K C015 H01A 109.5 . . ?
C00K C015 H01B 109.5 . . ?
C00K C015 H01C 109.5 . . ?
H01A C015 H01B 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
C01G C016 C01Y 118.3(6) . . ?
C01G C016 C025 121.8(6) . . ?
C01Y C016 C025 119.5(7) . . ?
C00S C017 H017 119.8 . . ?
C00S C017 C01C 120.4(6) . . ?
C01C C017 H017 119.8 . . ?
N00A C018 N00J 128.5(5) . . ?
N00A C018 H018 115.8 . . ?
N00J C018 H018 115.8 . . ?
O004 C019 H019 108.3 . . ?
O004 C019 C01N 109.0(5) . . ?
O004 C019 C01S 114.2(5) . . ?
C01N C019 H019 108.3 . . ?
C01S C019 H019 108.3 . . ?
C01S C019 C01N 108.7(5) . . ?
N00H C01A H01S 109.5 . . ?
N00H C01A H01T 109.5 . . ?
N00H C01A H01U 109.5 . . ?
H01S C01A H01T 109.5 . . ?
H01S C01A H01U 109.5 . . ?
H01T C01A H01U 109.5 . . ?
O007 C01B H01W 109.4 . . ?
O007 C01B H01X 109.4 . . ?
O007 C01B C021 111.1(6) . . ?
H01W C01B H01X 108.0 . . ?
C021 C01B H01W 109.4 . . ?
C021 C01B H01X 109.4 . . ?
C00O C01C C017 119.3(6) . . ?
C00O C01C H01D 120.4 . . ?
C017 C01C H01D 120.4 . . ?
C014 C01D H01 119.8 . . ?
C014 C01D C01H 120.4(6) . . ?
C01H C01D H01 119.8 . . ?
C00K C01E H01E 109.5 . . ?
C00K C01E H01F 109.5 . . ?
C00K C01E H01G 109.5 . . ?
H01E C01E H01F 109.5 . . ?
H01E C01E H01G 109.5 . . ?
H01F C01E H01G 109.5 . . ?
N00C C01F C00G 113.9(5) . . ?
N00C C01F H01H 106.9 . . ?
N00C C01F C01N 108.3(4) . . ?
C00G C01F H01H 106.9 . . ?
C01N C01F C00G 113.5(5) . . ?
C01N C01F H01H 106.9 . . ?
C016 C01G H01I 119.7 . . ?
C022 C01G C016 120.6(6) . . ?
C022 C01G H01I 119.7 . . ?
C01D C01H H1 120.1 . . ?
C01D C01H C021 119.8(7) . . ?
C021 C01H H1 120.1 . . ?
N00F C01I H2 108.9 . . ?
N00F C01I H 108.9 . . ?
N00F C01I C01W 113.2(5) . . ?
H2 C01I H 107.8 . . ?
C01W C01I H2 108.9 . . ?
C01W C01I H 108.9 . . ?
H3 C01J HA 108.2 . . ?
C01P C01J H3 109.6 . . ?
C01P C01J HA 109.6 . . ?
C020 C01J H3 109.6 . . ?
C020 C01J HA 109.6 . . ?
C020 C01J C01P 110.1(5) . . ?
H4 C01K HB 109.5 . . ?
H4 C01K HC 109.5 . . ?
HB C01K HC 109.5 . . ?
C01R C01K H4 109.5 . . ?
C01R C01K HB 109.5 . . ?
C01R C01K HC 109.5 . . ?
N00C C01L H01J 109.6 . . ?
N00C C01L H01K 109.6 . . ?
N00C C01L C01S 110.2(5) . . ?
H01J C01L H01K 108.1 . . ?
C01S C01L H01J 109.6 . . ?
C01S C01L H01K 109.6 . . ?
C014 C01M H5 119.5 . . ?
C014 C01M C01X 120.9(7) . . ?
C01X C01M H5 119.5 . . ?
C019 C01N C01F 110.4(5) . . ?
C019 C01N H01L 109.6 . . ?
C019 C01N H01M 109.6 . . ?
C01F C01N H01L 109.6 . . ?
C01F C01N H01M 109.6 . . ?
H01L C01N H01M 108.1 . . ?
O003 C01O N00E 111.1(6) . . ?
O008 C01O O003 125.1(6) . . ?
O008 C01O N00E 123.8(6) . . ?
N00F C01P C01J 110.0(5) . . ?
N00F C01P H6 108.0 . . ?
N00F C01P C024 111.3(4) . . ?
C01J C01P H6 108.0 . . ?
C01J C01P C024 111.5(5) . . ?
C024 C01P H6 108.0 . . ?
C010 C01Q C00Y 118.5(6) . . ?
C011 C01Q C00Y 122.8(6) . . ?
C011 C01Q C010 118.7(6) . . ?
O003 C01R C01K 109.7(5) . . ?
O003 C01R C023 101.7(5) . . ?
O003 C01R C026 110.4(5) . . ?
C01K C01R C023 110.8(6) . . ?
C01K C01R C026 112.9(6) . . ?
C023 C01R C026 110.8(6) . . ?
C019 C01S C01L 110.7(5) . . ?
C019 C01S H01N 109.5 . . ?
C019 C01S H01O 109.5 . . ?
C01L C01S H01N 109.5 . . ?
C01L C01S H01O 109.5 . . ?
H01N C01S H01O 108.1 . . ?
C00X C01T C011 120.3(7) . . ?
C00X C01T H7 119.9 . . ?
C011 C01T H7 119.9 . . ?
C00K C01U H01P 109.5 . . ?
C00K C01U H01Q 109.5 . . ?
C00K C01U H01R 109.5 . . ?
H01P C01U H01Q 109.5 . . ?
H01P C01U H01R 109.5 . . ?
H01Q C01U H01R 109.5 . . ?
C01Y C01V H01V 120.1 . . ?
C01Z C01V H01V 120.1 . . ?
C01Z C01V C01Y 119.8(7) . . ?
C01I C01W H8 110.0 . . ?
C01I C01W HD 110.0 . . ?
C01I C01W C020 108.5(5) . . ?
H8 C01W HD 108.4 . . ?
C020 C01W H8 110.0 . . ?
C020 C01W HD 110.0 . . ?
C01M C01X H9 120.1 . . ?
C021 C01X C01M 119.8(6) . . ?
C021 C01X H9 120.1 . . ?
C016 C01Y H01Y 119.5 . . ?
C01V C01Y C016 121.0(7) . . ?
C01V C01Y H01Y 119.5 . . ?
C01V C01Z H01Z 119.9 . . ?
C01V C01Z C022 120.1(7) . . ?
C022 C01Z H01Z 119.9 . . ?
O007 C020 C01J 108.3(5) . . ?
O007 C020 C01W 113.7(5) . . ?
O007 C020 H020 108.1 . . ?
C01J C020 C01W 110.3(5) . . ?
C01J C020 H020 108.1 . . ?
C01W C020 H020 108.1 . . ?
C01H C021 C01B 119.0(7) . . ?
C01X C021 C01B 120.9(6) . . ?
C01X C021 C01H 120.0(7) . . ?
C01G C022 H022 119.9 . . ?
C01Z C022 C01G 120.2(7) . . ?
C01Z C022 H022 119.9 . . ?
C01R C023 H02C 109.5 . . ?
C01R C023 H02D 109.5 . . ?
C01R C023 H02E 109.5 . . ?
H02C C023 H02D 109.5 . . ?
H02C C023 H02E 109.5 . . ?
H02D C023 H02E 109.5 . . ?
N00E C024 C01P 110.4(5) . . ?
N00E C024 H02F 109.6 . . ?
N00E C024 H02G 109.6 . . ?
C01P C024 H02F 109.6 . . ?
C01P C024 H02G 109.6 . . ?
H02F C024 H02G 108.1 . . ?
O004 C025 C016 111.1(5) . . ?
O004 C025 H02A 109.4 . . ?
O004 C025 H02B 109.4 . . ?
C016 C025 H02A 109.4 . . ?
C016 C025 H02B 109.4 . . ?
H02A C025 H02B 108.0 . . ?
C01R C026 H02H 109.5 . . ?
C01R C026 H02I 109.5 . . ?
C01R C026 H02J 109.5 . . ?
H02H C026 H02I 109.5 . . ?
H02H C026 H02J 109.5 . . ?
H02I C026 H02J 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 C00I 1.216(7) . ?
O002 C00I 1.351(7) . ?
O002 C00K 1.466(7) . ?
O003 C01O 1.337(8) . ?
O003 C01R 1.484(7) . ?
O004 C019 1.427(7) . ?
O004 C025 1.428(7) . ?
N005 C00N 1.377(8) . ?
N005 C00Q 1.465(8) . ?
N005 C00W 1.458(8) . ?
N006 C00P 1.331(8) . ?
N006 C013 1.347(8) . ?
O007 C01B 1.407(7) . ?
O007 C020 1.438(8) . ?
O008 C01O 1.224(8) . ?
N009 C00G 1.452(7) . ?
N009 C00I 1.356(8) . ?
N009 C00T 1.468(8) . ?
N00A C00M 1.345(8) . ?
N00A C018 1.326(7) . ?
N00B C00P 1.323(8) . ?
N00B C00R 1.351(8) . ?
N00C C00M 1.394(8) . ?
N00C C01F 1.488(7) . ?
N00C C01L 1.464(7) . ?
C00D C00Q 1.518(8) . ?
C00D C00S 1.395(9) . ?
C00D C012 1.383(9) . ?
N00E C00U 1.484(8) . ?
N00E C01O 1.366(8) . ?
N00E C024 1.455(8) . ?
N00F C00R 1.383(8) . ?
N00F C01I 1.472(7) . ?
N00F C01P 1.478(7) . ?
C00G H00A 0.9900 . ?
C00G H00B 0.9900 . ?
C00G C01F 1.527(7) . ?
N00H C00Y 1.461(8) . ?
N00H C013 1.380(8) . ?
N00H C01A 1.469(8) . ?
N00J C00N 1.350(8) . ?
N00J C018 1.327(8) . ?
C00K C015 1.515(10) . ?
C00K C01E 1.517(9) . ?
C00K C01U 1.513(9) . ?
C00L H00L 0.9500 . ?
C00L C00X 1.371(10) . ?
C00L C010 1.393(9) . ?
C00M C00V 1.402(8) . ?
C00N C00V 1.400(8) . ?
C00O H00O 0.9500 . ?
C00O C012 1.388(9) . ?
C00O C01C 1.385(10) . ?
C00P H00P 0.9500 . ?
C00Q H00C 0.9900 . ?
C00Q H00D 0.9900 . ?
C00R C00Z 1.393(9) . ?
C00S H00S 0.9500 . ?
C00S C017 1.381(9) . ?
C00T H00E 0.9900 . ?
C00T H00F 0.9900 . ?
C00T C00V 1.506(8) . ?
C00U H00J 0.9900 . ?
C00U H00K 0.9900 . ?
C00U C00Z 1.509(8) . ?
C00W H00G 0.9800 . ?
C00W H00H 0.9800 . ?
C00W H00I 0.9800 . ?
C00X H00X 0.9500 . ?
C00X C01T 1.376(10) . ?
C00Y H00M 0.9900 . ?
C00Y H00N 0.9900 . ?
C00Y C01Q 1.513(9) . ?
C00Z C013 1.412(9) . ?
C010 H010 0.9500 . ?
C010 C01Q 1.389(9) . ?
C011 H011 0.9500 . ?
C011 C01Q 1.380(9) . ?
C011 C01T 1.390(10) . ?
C012 H012 0.9500 . ?
C014 H014 0.9500 . ?
C014 C01D 1.386(10) . ?
C014 C01M 1.380(10) . ?
C015 H01A 0.9800 . ?
C015 H01B 0.9800 . ?
C015 H01C 0.9800 . ?
C016 C01G 1.388(10) . ?
C016 C01Y 1.393(9) . ?
C016 C025 1.495(9) . ?
C017 H017 0.9500 . ?
C017 C01C 1.385(10) . ?
C018 H018 0.9500 . ?
C019 H019 1.0000 . ?
C019 C01N 1.518(8) . ?
C019 C01S 1.515(8) . ?
C01A H01S 0.9800 . ?
C01A H01T 0.9800 . ?
C01A H01U 0.9800 . ?
C01B H01W 0.9900 . ?
C01B H01X 0.9900 . ?
C01B C021 1.509(10) . ?
C01C H01D 0.9500 . ?
C01D H01 0.9500 . ?
C01D C01H 1.387(10) . ?
C01E H01E 0.9800 . ?
C01E H01F 0.9800 . ?
C01E H01G 0.9800 . ?
C01F H01H 1.0000 . ?
C01F C01N 1.526(7) . ?
C01G H01I 0.9500 . ?
C01G C022 1.387(10) . ?
C01H H1 0.9500 . ?
C01H C021 1.390(9) . ?
C01I H2 0.9900 . ?
C01I H 0.9900 . ?
C01I C01W 1.505(8) . ?
C01J H3 0.9900 . ?
C01J HA 0.9900 . ?
C01J C01P 1.516(8) . ?
C01J C020 1.493(9) . ?
C01K H4 0.9800 . ?
C01K HB 0.9800 . ?
C01K HC 0.9800 . ?
C01K C01R 1.502(10) . ?
C01L H01J 0.9900 . ?
C01L H01K 0.9900 . ?
C01L C01S 1.519(8) . ?
C01M H5 0.9500 . ?
C01M C01X 1.388(9) . ?
C01N H01L 0.9900 . ?
C01N H01M 0.9900 . ?
C01P H6 1.0000 . ?
C01P C024 1.526(8) . ?
C01R C023 1.523(10) . ?
C01R C026 1.529(9) . ?
C01S H01N 0.9900 . ?
C01S H01O 0.9900 . ?
C01T H7 0.9500 . ?
C01U H01P 0.9800 . ?
C01U H01Q 0.9800 . ?
C01U H01R 0.9800 . ?
C01V H01V 0.9500 . ?
C01V C01Y 1.389(10) . ?
C01V C01Z 1.371(10) . ?
C01W H8 0.9900 . ?
C01W HD 0.9900 . ?
C01W C020 1.520(9) . ?
C01X H9 0.9500 . ?
C01X C021 1.372(10) . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C01Z C022 1.379(10) . ?
C020 H020 1.0000 . ?
C022 H022 0.9500 . ?
C023 H02C 0.9800 . ?
C023 H02D 0.9800 . ?
C023 H02E 0.9800 . ?
C024 H02F 0.9900 . ?
C024 H02G 0.9900 . ?
C025 H02A 0.9900 . ?
C025 H02B 0.9900 . ?
C026 H02H 0.9800 . ?
C026 H02I 0.9800 . ?
C026 H02J 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
O004 C019 C01N C01F 176.3(5) . . . . ?
O004 C019 C01S C01L 178.8(5) . . . . ?
N005 C00N C00V C00M -171.2(6) . . . . ?
N005 C00N C00V C00T 15.6(9) . . . . ?
O007 C01B C021 C01H 152.0(6) . . . . ?
O007 C01B C021 C01X -32.5(9) . . . . ?
N009 C00G C01F N00C 53.1(7) . . . . ?
N009 C00G C01F C01N -71.5(6) . . . . ?
N009 C00T C00V C00M 72.5(7) . . . . ?
N009 C00T C00V C00N -114.4(6) . . . . ?
N00A C00M C00V C00N -12.5(9) . . . . ?
N00A C00M C00V C00T 161.2(6) . . . . ?
N00B C00R C00Z C00U -160.7(6) . . . . ?
N00B C00R C00Z C013 9.0(9) . . . . ?
N00C C00M C00V C00N 173.0(5) . . . . ?
N00C C00M C00V C00T -13.3(8) . . . . ?
N00C C01F C01N C019 59.6(6) . . . . ?
N00C C01L C01S C019 -57.3(6) . . . . ?
C00D C00S C017 C01C -0.2(10) . . . . ?
N00E C00U C00Z C00R -78.0(7) . . . . ?
N00E C00U C00Z C013 112.9(6) . . . . ?
N00F C00R C00Z C00U 19.1(9) . . . . ?
N00F C00R C00Z C013 -171.2(6) . . . . ?
N00F C01I C01W C020 -53.9(7) . . . . ?
N00F C01P C024 N00E -90.6(6) . . . . ?
C00G N009 C00I O001 4.1(9) . . . . ?
C00G N009 C00I O002 -176.8(5) . . . . ?
C00G N009 C00T C00V -21.1(7) . . . . ?
C00G C01F C01N C019 -172.9(5) . . . . ?
N00H C00Y C01Q C010 170.7(5) . . . . ?
N00H C00Y C01Q C011 -6.9(8) . . . . ?
C00I O002 C00K C015 172.8(5) . . . . ?
C00I O002 C00K C01E 55.5(7) . . . . ?
C00I O002 C00K C01U -69.1(7) . . . . ?
C00I N009 C00G C01F 112.9(6) . . . . ?
C00I N009 C00T C00V 166.3(5) . . . . ?
N00J C00N C00V C00M 12.7(8) . . . . ?
N00J C00N C00V C00T -160.5(6) . . . . ?
C00K O002 C00I O001 6.0(8) . . . . ?
C00K O002 C00I N009 -173.1(5) . . . . ?
C00L C00X C01T C011 0.1(10) . . . . ?
C00L C010 C01Q C00Y -177.3(5) . . . . ?
C00L C010 C01Q C011 0.4(9) . . . . ?
C00M N00A C018 N00J 6.1(9) . . . . ?
C00M N00C C01F C00G 33.4(7) . . . . ?
C00M N00C C01F C01N 160.7(5) . . . . ?
C00M N00C C01L C01S -160.4(5) . . . . ?
C00N N005 C00Q C00D -137.3(5) . . . . ?
C00N N00J C018 N00A -5.7(9) . . . . ?
C00P N006 C013 N00H 179.4(5) . . . . ?
C00P N006 C013 C00Z 3.2(9) . . . . ?
C00P N00B C00R N00F 178.3(5) . . . . ?
C00P N00B C00R C00Z -1.9(9) . . . . ?
C00Q N005 C00N N00J -141.0(5) . . . . ?
C00Q N005 C00N C00V 42.8(8) . . . . ?
C00Q C00D C00S C017 177.9(6) . . . . ?
C00Q C00D C012 C00O -177.6(6) . . . . ?
C00R N00B C00P N006 -5.9(9) . . . . ?
C00R N00F C01I C01W -151.9(5) . . . . ?
C00R N00F C01P C01J 153.1(5) . . . . ?
C00R N00F C01P C024 29.1(8) . . . . ?
C00R C00Z C013 N006 -9.6(9) . . . . ?
C00R C00Z C013 N00H 174.4(6) . . . . ?
C00S C00D C00Q N005 -167.0(5) . . . . ?
C00S C00D C012 C00O 1.4(9) . . . . ?
C00S C017 C01C C00O 1.3(10) . . . . ?
C00T N009 C00G C01F -59.9(7) . . . . ?
C00T N009 C00I O001 176.5(6) . . . . ?
C00T N009 C00I O002 -4.4(7) . . . . ?
C00U N00E C01O O003 16.0(8) . . . . ?
C00U N00E C01O O008 -165.0(6) . . . . ?
C00U N00E C024 C01P 49.1(6) . . . . ?
C00U C00Z C013 N006 159.9(6) . . . . ?
C00U C00Z C013 N00H -16.1(9) . . . . ?
C00W N005 C00N N00J 3.6(8) . . . . ?
C00W N005 C00N C00V -172.6(5) . . . . ?
C00W N005 C00Q C00D 76.8(6) . . . . ?
C00X C00L C010 C01Q 1.1(10) . . . . ?
C00Y N00H C013 N006 140.9(6) . . . . ?
C00Y N00H C013 C00Z -42.9(8) . . . . ?
C010 C00L C00X C01T -1.3(10) . . . . ?
C012 C00D C00Q N005 12.0(8) . . . . ?
C012 C00D C00S C017 -1.1(9) . . . . ?
C012 C00O C01C C017 -1.0(10) . . . . ?
C013 N006 C00P N00B 5.2(9) . . . . ?
C013 N00H C00Y C01Q 135.2(6) . . . . ?
C014 C01D C01H C021 -1.7(10) . . . . ?
C014 C01M C01X C021 -1.6(10) . . . . ?
C016 C01G C022 C01Z 1.4(10) . . . . ?
C018 N00A C00M N00C 178.1(5) . . . . ?
C018 N00A C00M C00V 3.6(8) . . . . ?
C018 N00J C00N N005 179.1(5) . . . . ?
C018 N00J C00N C00V -4.6(8) . . . . ?
C019 O004 C025 C016 158.4(5) . . . . ?
C01A N00H C00Y C01Q -77.3(6) . . . . ?
C01A N00H C013 N006 -5.2(8) . . . . ?
C01A N00H C013 C00Z 171.1(5) . . . . ?
C01B O007 C020 C01J -163.6(5) . . . . ?
C01B O007 C020 C01W 73.4(7) . . . . ?
C01C C00O C012 C00D -0.3(10) . . . . ?
C01D C014 C01M C01X 0.4(11) . . . . ?
C01D C01H C021 C01B 176.1(6) . . . . ?
C01D C01H C021 C01X 0.5(10) . . . . ?
C01F N00C C00M N00A 123.7(6) . . . . ?
C01F N00C C00M C00V -61.5(7) . . . . ?
C01F N00C C01L C01S 59.3(6) . . . . ?
C01G C016 C01Y C01V 0.3(10) . . . . ?
C01G C016 C025 O004 -26.9(9) . . . . ?
C01I N00F C00R N00B 43.9(8) . . . . ?
C01I N00F C00R C00Z -136.0(6) . . . . ?
C01I N00F C01P C01J -52.7(7) . . . . ?
C01I N00F C01P C024 -176.8(5) . . . . ?
C01I C01W C020 O007 -179.7(5) . . . . ?
C01I C01W C020 C01J 58.4(7) . . . . ?
C01J C01P C024 N00E 146.2(5) . . . . ?
C01L N00C C00M N00A -13.8(8) . . . . ?
C01L N00C C00M C00V 160.9(5) . . . . ?
C01L N00C C01F C00G 172.6(5) . . . . ?
C01L N00C C01F C01N -60.1(6) . . . . ?
C01M C014 C01D C01H 1.3(11) . . . . ?
C01M C01X C021 C01B -174.4(6) . . . . ?
C01M C01X C021 C01H 1.1(10) . . . . ?
C01N C019 C01S C01L 56.9(6) . . . . ?
C01O O003 C01R C01K -58.7(7) . . . . ?
C01O O003 C01R C023 -176.0(5) . . . . ?
C01O O003 C01R C026 66.4(7) . . . . ?
C01O N00E C00U C00Z -175.3(5) . . . . ?
C01O N00E C024 C01P -97.0(6) . . . . ?
C01P N00F C00R N00B -163.1(5) . . . . ?
C01P N00F C00R C00Z 17.1(9) . . . . ?
C01P N00F C01I C01W 52.7(7) . . . . ?
C01P C01J C020 O007 173.9(5) . . . . ?
C01P C01J C020 C01W -61.0(7) . . . . ?
C01Q C011 C01T C00X 1.4(10) . . . . ?
C01R O003 C01O O008 -5.4(9) . . . . ?
C01R O003 C01O N00E 173.6(5) . . . . ?
C01S C019 C01N C01F -58.6(6) . . . . ?
C01T C011 C01Q C00Y 176.0(6) . . . . ?
C01T C011 C01Q C010 -1.6(9) . . . . ?
C01V C01Z C022 C01G -1.0(10) . . . . ?
C01Y C016 C01G C022 -1.0(10) . . . . ?
C01Y C016 C025 O004 160.4(6) . . . . ?
C01Y C01V C01Z C022 0.2(10) . . . . ?
C01Z C01V C01Y C016 0.1(10) . . . . ?
C020 O007 C01B C021 158.0(5) . . . . ?
C020 C01J C01P N00F 56.9(7) . . . . ?
C020 C01J C01P C024 -179.2(5) . . . . ?
C024 N00E C00U C00Z 39.6(7) . . . . ?
C024 N00E C01O O003 159.5(5) . . . . ?
C024 N00E C01O O008 -21.5(9) . . . . ?
C025 O004 C019 C01N -172.5(5) . . . . ?
C025 O004 C019 C01S 65.7(6) . . . . ?
C025 C016 C01G C022 -173.8(6) . . . . ?
C025 C016 C01Y C01V 173.2(6) . . . . ?
