#------------------------------------------------------------------------------
#$Date: 2024-09-06 02:49:19 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294475 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/20/1572009.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_1572009
loop_
_publ_author_name
'Wang, Xia'
'Wang, Shao-Jie'
'Xin, Xiaolan'
'An, Hao'
'Tu, Zhifeng'
'Yang, Hui'
'Wong, Ming Wah'
'Lu, Shenci'
_publ_section_title
;
 Enantioconvergent and diastereoselective synthesis of atropisomeric
 hydrazides bearing a cyclic quaternary stereocenter through ternary
 catalysis.
;
_journal_issue                   33
_journal_name_full               'Chemical science'
_journal_page_first              13240
_journal_page_last               13249
_journal_paper_doi               10.1039/d4sc03190c
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C24 H33 N3 O7'
_chemical_formula_sum            'C24 H33 N3 O7'
_chemical_formula_weight         475.53
_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             2023-04-06
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-04-06 deposited with the CCDC.	2024-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                97.915(6)
_cell_angle_beta                 92.615(6)
_cell_angle_gamma                118.101(6)
_cell_formula_units_Z            2
_cell_length_a                   10.4813(16)
_cell_length_b                   10.5048(16)
_cell_length_c                   13.991(2)
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      51.694
_cell_measurement_theta_min      2.80
_cell_volume                     1335.1(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45082
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         65.108
_diffrn_reflns_theta_min         2.797
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.6592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1160 before and 0.0597 after correction.
The Ratio of minimum to maximum transmission is 0.8759.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details
;
 Flack x determined using 3410 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(7)
_refine_ls_extinction_coef       0.043(5)
_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   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         12815
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1066P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1627
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.881
_reflns_number_gt                8482
_reflns_number_total             12815
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03190c2.cif
_cod_data_source_block           20220728bl_0m
_cod_depositor_comments
'Adding full bibliography for 1572009--1572010.cif.'
_cod_original_cell_volume        1335.2(4)
_cod_database_code               1572009
_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   0.991
_shelx_estimated_absorpt_t_min   0.947
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C36(H36), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C19(H19A,H19B), C40(H40A,H40B), C43(H43A,H43B)
2.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4A), C6(H6), C2(H2), C3(H3A), C4(H4), C5(H5), C31(H31), C27(H27),
 C33(H33), C8(H8), C28(H28), C29(H29), C30(H30)
2.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C37(H37A,H37B,
 H37C), C01H(H01A,H01B,H01C), C23(H23A,H23B,H23C), C01J(H01D,H01E,H01F),
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C01N(H01G,H01H,H01I), C41(H41A,H41B,
 H41C), C17(H17A,H17B,H17C), C44(H44A,H44B,H44C), C20(H20A,H20B,H20C)
;
_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
O2 O 0.6059(3) 0.1902(2) 0.22557(17) 0.0755(6) Uani 1 1 d . . . . .
O3 O 0.5109(3) 0.2097(3) 0.36443(19) 0.0833(7) Uani 1 1 d . . . . .
O13 O 0.5828(3) 0.3782(3) 0.8858(2) 0.1035(9) Uani 1 1 d . . . . .
O1 O 0.3874(3) 0.5635(3) 0.1975(2) 0.0997(8) Uani 1 1 d . . . . .
O14 O 0.8683(3) 0.4295(3) 0.7981(2) 0.0942(8) Uani 1 1 d . . . . .
O5 O 0.2885(3) 0.2297(3) 0.1489(2) 0.0998(8) Uani 1 1 d . . . . .
O11 O 0.4749(2) 0.6236(3) 0.8215(2) 0.0868(7) Uani 1 1 d . . . . .
N3 N 0.3040(3) 0.2903(3) 0.40266(19) 0.0684(6) Uani 1 1 d . . . . .
H3 H 0.363508 0.276218 0.438411 0.082 Uiso 1 1 calc R U . . .
N1 N 0.5818(2) 0.3892(2) 0.27286(18) 0.0610(5) Uani 1 1 d . . . . .
O10 O 0.4019(3) 0.4598(3) 0.6809(2) 0.1019(9) Uani 1 1 d . . . . .
O4 O 0.1483(3) 0.0993(3) 0.2548(2) 0.0957(8) Uani 1 1 d . . . . .
O8 O 0.3223(3) 0.0254(3) 0.5388(2) 0.1044(9) Uani 1 1 d . . . . .
O7 O 0.1593(3) 0.2148(3) 0.5126(2) 0.0901(7) Uani 1 1 d . . . . .
O6 O 0.1055(3) 0.3275(4) 0.4039(3) 0.1080(10) Uani 1 1 d . . . . .
N6 N 0.6390(3) 0.5802(3) 0.74807(18) 0.0644(6) Uani 1 1 d . . . . .
N2 N 0.3335(3) 0.3236(3) 0.30992(19) 0.0676(6) Uani 1 1 d . . . . .
N4 N 0.4594(3) 0.2307(3) 0.6389(2) 0.0763(7) Uani 1 1 d . . . . .
H4A H 0.413240 0.265180 0.608181 0.092 Uiso 1 1 calc R U . . .
C1 C 0.7866(3) 0.4561(3) 0.1690(2) 0.0626(6) Uani 1 1 d . . . . .
C21 C 0.5619(3) 0.2558(3) 0.2938(2) 0.0633(7) Uani 1 1 d . . . . .
N5 N 0.5572(3) 0.3155(3) 0.72152(19) 0.0724(7) Uani 1 1 d . . . . .
C00L C 0.4957(3) 0.5481(4) 0.7449(3) 0.0734(8) Uani 1 1 d . . . . .
O9 O 0.5096(4) 0.0408(4) 0.6339(4) 0.1383(16) Uani 1 1 d . . . . .
O12 O 0.3881(4) 0.1715(3) 0.8062(2) 0.1215(12) Uani 1 1 d . . . . .
C10 C 0.4676(4) 0.5123(4) 0.2092(3) 0.0767(8) Uani 1 1 d . . . . .
C6 C 0.8222(3) 0.4666(4) 0.0750(2) 0.0711(7) Uani 1 1 d . . . . .
H6 H 0.755851 0.462683 0.026686 0.085 Uiso 1 1 calc R U . . .
C2 C 0.8875(4) 0.4609(4) 0.2402(2) 0.0734(8) Uani 1 1 d . . . . .
H2 H 0.865433 0.453717 0.303507 0.088 Uiso 1 1 calc R U . . .
C26 C 0.7705(3) 0.8400(3) 0.8396(2) 0.0706(7) Uani 1 1 d . . . . .
C34 C 0.8088(3) 0.5043(4) 0.7916(3) 0.0719(7) Uani 1 1 d . . . . .
C36 C 0.7208(4) 0.4658(5) 0.6132(3) 0.0833(9) Uani 1 1 d . . . . .
H36 H 0.634034 0.438360 0.567954 0.100 Uiso 1 1 calc R U . . .
C3 C 1.0191(4) 0.4761(5) 0.2167(3) 0.0869(10) Uani 1 1 d . . . . .
H3A H 1.085330 0.477852 0.264122 0.104 Uiso 1 1 calc R U . . .
C18 C 0.2578(4) 0.2163(4) 0.2295(3) 0.0787(9) Uani 1 1 d . . . . .
C7 C 0.6489(3) 0.4506(3) 0.1932(2) 0.0626(6) Uani 1 1 d . . . . .
C42 C 0.5119(4) 0.2936(4) 0.8121(3) 0.0872(10) Uani 1 1 d . . . . .
C32 C 0.7541(3) 0.6917(3) 0.8146(2) 0.0653(7) Uani 1 1 d . . . . .
C39 C 0.4371(5) 0.0922(5) 0.6068(3) 0.0938(11) Uani 1 1 d . . . . .
C12 C 0.5391(4) 0.5614(3) 0.3922(3) 0.0782(9) Uani 1 1 d . . . . .
H12 H 0.549102 0.513943 0.445491 0.094 Uiso 1 1 calc R U . . .
C38 C 0.8359(6) 0.6211(6) 0.6039(4) 0.1176(16) Uani 1 1 d . . . . .
H38A H 0.802934 0.689554 0.627175 0.176 Uiso 1 1 calc R U . . .
H38B H 0.850908 0.624486 0.536953 0.176 Uiso 1 1 calc R U . . .
H38C H 0.925942 0.646609 0.641914 0.176 Uiso 1 1 calc R U . . .
C11 C 0.4744(3) 0.4424(3) 0.2991(2) 0.0635(6) Uani 1 1 d . . . . .
C4 C 1.0537(4) 0.4890(5) 0.1234(3) 0.0901(10) Uani 1 1 d . . . . .
H4 H 1.144071 0.501933 0.108234 0.108 Uiso 1 1 calc R U . . .
C5 C 0.9543(4) 0.4826(5) 0.0529(3) 0.0846(9) Uani 1 1 d . . . . .
H5 H 0.976890 0.489179 -0.010331 0.102 Uiso 1 1 calc R U . . .
C31 C 0.7136(4) 0.8963(4) 0.7768(3) 0.0856(9) Uani 1 1 d . . . . .
H31 H 0.658133 0.837287 0.718468 0.103 Uiso 1 1 calc R U . . .
C35 C 0.6759(3) 0.4595(3) 0.7157(2) 0.0649(7) Uani 1 1 d . . . . .
C15 C 0.1807(4) 0.2807(4) 0.4352(3) 0.0771(8) Uani 1 1 d . . . . .
C14 C 0.6923(5) 0.6838(4) 0.3835(4) 0.1012(12) Uani 1 1 d . . . . .
H14A H 0.754955 0.641946 0.369761 0.152 Uiso 1 1 calc R U . . .
H14B H 0.730937 0.753016 0.443483 0.152 Uiso 1 1 calc R U . . .
H14C H 0.686641 0.732833 0.331668 0.152 Uiso 1 1 calc R U . . .
C27 C 0.8516(5) 0.9304(4) 0.9260(3) 0.0896(10) Uani 1 1 d . . . . .
H27 H 0.889060 0.894047 0.970153 0.108 Uiso 1 1 calc R U . . .
C13 C 0.4415(6) 0.6288(5) 0.4212(4) 0.1017(12) Uani 1 1 d . . . . .
H13A H 0.430958 0.678125 0.370984 0.153 Uiso 1 1 calc R U . . .
H13B H 0.485188 0.697848 0.481020 0.153 Uiso 1 1 calc R U . . .
H13C H 0.347418 0.552553 0.429699 0.153 Uiso 1 1 calc R U . . .
C33 C 0.8529(3) 0.6501(3) 0.8405(2) 0.0734(8) Uani 1 1 d . . . . .
H33 H 0.937422 0.708134 0.883826 0.088 Uiso 1 1 calc R U . . .
C22 C 0.5987(5) 0.0483(4) 0.2325(3) 0.0885(10) Uani 1 1 d . . . . .
C8 C 0.5828(3) 0.5181(4) 0.1553(3) 0.0786(9) Uani 1 1 d . . . . .
H8 H 0.608269 0.562752 0.101102 0.094 Uiso 1 1 calc R U . . .
C28 C 0.8778(6) 1.0730(5) 0.9477(4) 0.1089(14) Uani 1 1 d . . . . .
H28 H 0.934468 1.133203 1.005265 0.131 Uiso 1 1 calc R U . . .
C37 C 0.7782(6) 0.3584(7) 0.5810(4) 0.1139(15) Uani 1 1 d . . . . .
H37A H 0.784143 0.350559 0.512392 0.171 Uiso 1 1 calc R U . . .
H37B H 0.713100 0.263691 0.595154 0.171 Uiso 1 1 calc R U . . .
H37C H 0.873326 0.393914 0.615509 0.171 Uiso 1 1 calc R U . . .
C29 C 0.8198(6) 1.1259(5) 0.8839(4) 0.1081(14) Uani 1 1 d . . . . .
H29 H 0.836679 1.222004 0.898535 0.130 Uiso 1 1 calc R U . . .
C01H C 0.3641(7) 0.7148(7) 0.9307(5) 0.143(2) Uani 1 1 d . . . . .
H01A H 0.426329 0.813084 0.921064 0.214 Uiso 1 1 calc R U . . .
H01B H 0.413208 0.690586 0.978819 0.214 Uiso 1 1 calc R U . . .
H01C H 0.275776 0.707658 0.952308 0.214 Uiso 1 1 calc R U . . .
C23 C 0.4431(6) -0.0678(5) 0.2181(5) 0.1225(17) Uani 1 1 d . . . . .
H23A H 0.395847 -0.051516 0.271954 0.184 Uiso 1 1 calc R U . . .
H23B H 0.437748 -0.162220 0.213950 0.184 Uiso 1 1 calc R U . . .
H23C H 0.395346 -0.064573 0.158947 0.184 Uiso 1 1 calc R U . . .
C01J C 0.2283(6) 0.4554(7) 0.8481(6) 0.138(2) Uani 1 1 d . . . . .
H01D H 0.136500 0.447326 0.862909 0.208 Uiso 1 1 calc R U . . .
H01E H 0.271234 0.432587 0.900656 0.208 Uiso 1 1 calc R U . . .
H01F H 0.213024 0.388069 0.789411 0.208 Uiso 1 1 calc R U . . .
C24 C 0.6726(8) 0.0297(7) 0.1431(5) 0.1277(18) Uani 1 1 d . . . . .
H24A H 0.633202 0.051903 0.088424 0.192 Uiso 1 1 calc R U . . .
H24B H 0.654985 -0.069661 0.128507 0.192 Uiso 1 1 calc R U . . .
H24C H 0.775624 0.095225 0.156676 0.192 Uiso 1 1 calc R U . . .
C25 C 0.6854(7) 0.0601(6) 0.3248(4) 0.1144(15) Uani 1 1 d . . . . .
H25A H 0.780203 0.144718 0.331893 0.172 Uiso 1 1 calc R U . . .
H25B H 0.695554 -0.026414 0.322427 0.172 Uiso 1 1 calc R U . . .
H25C H 0.635996 0.069649 0.379237 0.172 Uiso 1 1 calc R U . . .
C30 C 0.7374(6) 1.0379(5) 0.7988(4) 0.1036(12) Uani 1 1 d . . . . .
H30 H 0.697460 1.073792 0.755945 0.124 Uiso 1 1 calc R U . . .
C01N C 0.2742(7) 0.6526(8) 0.7520(6) 0.137(2) Uani 1 1 d . . . . .
H01G H 0.344776 0.750385 0.746200 0.205 Uiso 1 1 calc R U . . .
H01H H 0.183448 0.649896 0.763444 0.205 Uiso 1 1 calc R U . . .
H01I H 0.259943 0.586389 0.692870 0.205 Uiso 1 1 calc R U . . .
C01O C 0.3276(4) 0.6077(5) 0.8345(4) 0.1074(15) Uani 1 1 d . . . . .
C16 C 0.0372(6) 0.2013(7) 0.5617(4) 0.1197(17) Uani 1 1 d . . . . .
H16A H -0.047748 0.170628 0.515028 0.144 Uiso 1 1 calc R U . . .
H16B H 0.059717 0.294241 0.601593 0.144 Uiso 1 1 calc R U . . .
C19 C 0.0554(7) -0.0148(6) 0.1745(5) 0.139(2) Uani 1 1 d . . . . .
H19A H 0.002170 0.020334 0.137134 0.166 Uiso 1 1 calc R U . . .
H19B H 0.114955 -0.038240 0.132136 0.166 Uiso 1 1 calc R U . . .
C40 C 0.2841(7) -0.1209(6) 0.4916(6) 0.143(2) Uani 1 1 d . . . . .
H40A H 0.359416 -0.116868 0.452277 0.171 Uiso 1 1 calc R U . . .
H40B H 0.278977 -0.179738 0.540433 0.171 Uiso 1 1 calc R U . . .
C43 C 0.3360(9) 0.1411(8) 0.9035(6) 0.164(3) Uani 1 1 d . . . . .
H43A H 0.407764 0.134185 0.945576 0.197 Uiso 1 1 calc R U . . .
H43B H 0.318308 0.218391 0.935179 0.197 Uiso 1 1 calc R U . . .
C41 C 0.1532(9) -0.1856(11) 0.4338(8) 0.197(4) Uani 1 1 d . . . . .
H41A H 0.161755 -0.134687 0.380448 0.295 Uiso 1 1 calc R U . . .
H41B H 0.080329 -0.181390 0.471207 0.295 Uiso 1 1 calc R U . . .
H41C H 0.125535 -0.286188 0.409074 0.295 Uiso 1 1 calc R U . . .
C17 C 0.0101(12) 0.0891(14) 0.6228(9) 0.216(5) Uani 1 1 d . . . . .
H17A H -0.031095 -0.005870 0.582123 0.324 Uiso 1 1 calc R U . . .
H17B H -0.056638 0.089754 0.667430 0.324 Uiso 1 1 calc R U . . .
H17C H 0.100371 0.110623 0.658606 0.324 Uiso 1 1 calc R U . . .
C44 C 0.2090(14) 0.0098(13) 0.8834(11) 0.231(6) Uani 1 1 d . . . . .
H44A H 0.211736 -0.048135 0.824976 0.347 Uiso 1 1 calc R U . . .
H44B H 0.127755 0.027614 0.874835 0.347 Uiso 1 1 calc R U . . .
H44C H 0.198594 -0.042028 0.936487 0.347 Uiso 1 1 calc R U . . .
C20 C -0.0406(10) -0.1377(7) 0.2055(8) 0.179(3) Uani 1 1 d . . . . .
H20A H -0.078926 -0.219464 0.152447 0.268 Uiso 1 1 calc R U . . .
H20B H -0.119012 -0.124317 0.228738 0.268 Uiso 1 1 calc R U . . .
H20C H 0.008095 -0.156390 0.257129 0.268 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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
C21 O2 C22 121.0(3) . . ?
C00L O11 C01O 121.5(3) . . ?
N2 N3 H3 120.5 . . ?
C15 N3 H3 120.5 . . ?
C15 N3 N2 119.1(3) . . ?
C21 N1 C7 124.5(2) . . ?
C21 N1 C11 120.2(2) . . ?
C7 N1 C11 109.1(2) . . ?
C18 O4 C19 114.8(4) . . ?
C39 O8 C40 116.9(4) . . ?
C15 O7 C16 116.4(3) . . ?
C00L N6 C32 125.4(3) . . ?
C00L N6 C35 119.7(2) . . ?
C32 N6 C35 109.0(2) . . ?
N3 N2 C11 119.0(2) . . ?
C18 N2 N3 119.1(2) . . ?
C18 N2 C11 117.4(3) . . ?
N5 N4 H4A 120.2 . . ?
C39 N4 H4A 120.2 . . ?
C39 N4 N5 119.5(3) . . ?
C6 C1 C2 118.7(3) . . ?
C6 C1 C7 119.7(2) . . ?
C2 C1 C7 121.4(3) . . ?
O2 C21 N1 110.8(2) . . ?
O3 C21 O2 126.3(2) . . ?
O3 C21 N1 123.0(3) . . ?
N4 N5 C35 119.2(3) . . ?
C42 N5 N4 118.9(3) . . ?
C42 N5 C35 116.9(3) . . ?
O11 C00L N6 111.3(3) . . ?
O10 C00L O11 125.5(3) . . ?
O10 C00L N6 123.1(3) . . ?
C42 O12 C43 113.7(4) . . ?
O1 C10 C11 123.2(3) . . ?
O1 C10 C8 129.5(3) . . ?
C8 C10 C11 106.8(2) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.5(3) . . ?
C5 C6 H6 119.8 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 120.0 . . ?
C31 C26 C32 122.0(3) . . ?
C31 C26 C27 118.0(3) . . ?
C27 C26 C32 119.9(3) . . ?
O14 C34 C35 123.6(3) . . ?
O14 C34 C33 129.0(3) . . ?
C33 C34 C35 107.1(2) . . ?
C38 C36 H36 107.7 . . ?
C38 C36 C37 109.0(4) . . ?
C35 C36 H36 107.7 . . ?
C35 C36 C38 111.7(3) . . ?
C35 C36 C37 112.9(4) . . ?
C37 C36 H36 107.7 . . ?
C2 C3 H3A 119.8 . . ?
C2 C3 C4 120.4(3) . . ?
C4 C3 H3A 119.8 . . ?
O5 C18 O4 126.2(3) . . ?
O5 C18 N2 123.2(3) . . ?
O4 C18 N2 110.6(3) . . ?
N1 C7 C1 121.7(2) . . ?
C8 C7 N1 110.9(3) . . ?
C8 C7 C1 126.7(3) . . ?
O13 C42 N5 121.9(3) . . ?
O13 C42 O12 126.3(4) . . ?
O12 C42 N5 111.7(3) . . ?
N6 C32 C26 122.0(3) . . ?
C33 C32 N6 111.2(3) . . ?
C33 C32 C26 126.2(3) . . ?
O8 C39 N4 108.0(3) . . ?
O9 C39 O8 125.9(4) . . ?
O9 C39 N4 126.1(3) . . ?
C11 C12 H12 107.2 . . ?
C14 C12 H12 107.2 . . ?
C14 C12 C11 111.7(3) . . ?
C13 C12 H12 107.2 . . ?
C13 C12 C11 113.5(3) . . ?
C13 C12 C14 109.7(3) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 C11 C10 100.6(2) . . ?
N1 C11 C12 109.7(2) . . ?
N2 C11 N1 112.3(2) . . ?
N2 C11 C10 112.1(2) . . ?
N2 C11 C12 111.4(3) . . ?
C12 C11 C10 110.2(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C26 C31 H31 119.4 . . ?
C30 C31 C26 121.1(4) . . ?
C30 C31 H31 119.4 . . ?
N6 C35 C34 100.6(2) . . ?
N6 C35 C36 110.4(3) . . ?
N5 C35 N6 112.1(2) . . ?
N5 C35 C34 111.3(2) . . ?
N5 C35 C36 111.4(3) . . ?
C36 C35 C34 110.5(3) . . ?
O7 C15 N3 107.7(3) . . ?
O6 C15 N3 127.2(3) . . ?
O6 C15 O7 125.1(3) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.1(4) . . ?
C28 C27 H27 119.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C34 C33 H33 124.9 . . ?
C32 C33 C34 110.3(3) . . ?
C32 C33 H33 124.9 . . ?
O2 C22 C23 109.0(3) . . ?
O2 C22 C24 99.8(3) . . ?
O2 C22 C25 110.6(3) . . ?
C23 C22 C24 109.9(5) . . ?
C23 C22 C25 115.2(4) . . ?
C25 C22 C24 111.2(4) . . ?
C10 C8 H8 124.4 . . ?
C7 C8 C10 111.1(3) . . ?
C7 C8 H8 124.4 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.7(4) . . ?
C29 C28 H28 120.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.9 . . ?
H01A C01H H01B 109.5 . . ?
H01A C01H H01C 109.5 . . ?
H01B C01H H01C 109.5 . . ?
C01O C01H H01A 109.5 . . ?
C01O C01H H01B 109.5 . . ?
C01O C01H H01C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H01D C01J H01E 109.5 . . ?
H01D C01J H01F 109.5 . . ?
H01E C01J H01F 109.5 . . ?
C01O C01J H01D 109.5 . . ?
C01O C01J H01E 109.5 . . ?
C01O C01J H01F 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C30 H30 120.1 . . ?
C29 C30 C31 119.9(4) . . ?
C29 C30 H30 120.1 . . ?
H01G C01N H01H 109.5 . . ?
H01G C01N H01I 109.5 . . ?
H01H C01N H01I 109.5 . . ?
C01O C01N H01G 109.5 . . ?
C01O C01N H01H 109.5 . . ?
C01O C01N H01I 109.5 . . ?
O11 C01O C01H 100.3(4) . . ?
C01J C01O O11 109.1(4) . . ?
C01J C01O C01H 109.9(6) . . ?
C01N C01O O11 109.9(4) . . ?
C01N C01O C01H 112.8(5) . . ?
C01N C01O C01J 114.0(5) . . ?
O7 C16 H16A 110.6 . . ?
O7 C16 H16B 110.6 . . ?
O7 C16 C17 105.7(5) . . ?
H16A C16 H16B 108.7 . . ?
C17 C16 H16A 110.6 . . ?
C17 C16 H16B 110.6 . . ?
O4 C19 H19A 109.3 . . ?
O4 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 O4 111.6(6) . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
O8 C40 H40A 109.4 . . ?
O8 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 O8 111.4(6) . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
O12 C43 H43A 110.6 . . ?
O12 C43 H43B 110.6 . . ?
H43A C43 H43B 108.8 . . ?
C44 C43 O12 105.5(7) . . ?
C44 C43 H43A 110.6 . . ?
C44 C43 H43B 110.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
O2 C21 1.326(4) . ?
O2 C22 1.474(4) . ?
O3 C21 1.197(4) . ?
O13 C42 1.209(5) . ?
O1 C10 1.209(4) . ?
O14 C34 1.221(4) . ?
O5 C18 1.196(4) . ?
O11 C00L 1.332(4) . ?
O11 C01O 1.496(4) . ?
N3 H3 0.8600 . ?
N3 N2 1.400(4) . ?
N3 C15 1.354(4) . ?
N1 C21 1.391(3) . ?
N1 C7 1.412(4) . ?
N1 C11 1.513(4) . ?
O10 C00L 1.208(4) . ?
O4 C18 1.335(4) . ?
O4 C19 1.442(6) . ?
O8 C39 1.328(5) . ?
O8 C40 1.441(6) . ?
O7 C15 1.335(5) . ?
O7 C16 1.437(5) . ?
O6 C15 1.203(4) . ?
N6 C00L 1.373(4) . ?
N6 C32 1.400(4) . ?
N6 C35 1.511(4) . ?
N2 C18 1.376(4) . ?
N2 C11 1.448(4) . ?
N4 H4A 0.8600 . ?
N4 N5 1.389(4) . ?
N4 C39 1.364(5) . ?
C1 C6 1.388(5) . ?
C1 C2 1.398(4) . ?
C1 C7 1.474(4) . ?
N5 C42 1.384(5) . ?
N5 C35 1.453(4) . ?
O9 C39 1.196(5) . ?
O12 C42 1.314(5) . ?
O12 C43 1.509(8) . ?
C10 C11 1.557(5) . ?
C10 C8 1.434(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.370(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(5) . ?
C26 C32 1.474(5) . ?
C26 C31 1.380(5) . ?
C26 C27 1.384(5) . ?
C34 C35 1.549(4) . ?
C34 C33 1.429(5) . ?
C36 H36 0.9800 . ?
C36 C38 1.534(7) . ?
C36 C35 1.531(5) . ?
C36 C37 1.537(6) . ?
C3 H3A 0.9300 . ?
C3 C4 1.379(6) . ?
C7 C8 1.340(4) . ?
C32 C33 1.352(4) . ?
C12 H12 0.9800 . ?
C12 C11 1.546(5) . ?
C12 C14 1.537(6) . ?
C12 C13 1.534(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.372(6) . ?
C5 H5 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.374(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C28 1.375(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C33 H33 0.9300 . ?
C22 C23 1.488(7) . ?
C22 C24 1.538(7) . ?
C22 C25 1.501(7) . ?
C8 H8 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.371(8) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C30 1.367(8) . ?
C01H H01A 0.9600 . ?
C01H H01B 0.9600 . ?
C01H H01C 0.9600 . ?
C01H C01O 1.533(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C01J H01D 0.9600 . ?
C01J H01E 0.9600 . ?
C01J H01F 0.9600 . ?
C01J C01O 1.487(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C30 H30 0.9300 . ?
C01N H01G 0.9600 . ?
C01N H01H 0.9600 . ?
C01N H01I 0.9600 . ?
C01N C01O 1.486(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.479(12) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.355(10) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.367(10) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.372(13) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
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
O1 C10 C11 N1 176.4(3) . . . . ?
O1 C10 C11 N2 56.8(4) . . . . ?
O1 C10 C11 C12 -67.9(4) . . . . ?
O1 C10 C8 C7 178.3(4) . . . . ?
O14 C34 C35 N6 173.9(3) . . . . ?
O14 C34 C35 N5 54.9(4) . . . . ?
O14 C34 C35 C36 -69.5(4) . . . . ?
O14 C34 C33 C32 -178.4(4) . . . . ?
N3 N2 C18 O5 -170.4(3) . . . . ?
N3 N2 C18 O4 9.8(4) . . . . ?
N3 N2 C11 N1 94.1(3) . . . . ?
N3 N2 C11 C10 -153.5(3) . . . . ?
N3 N2 C11 C12 -29.4(3) . . . . ?
N1 C7 C8 C10 2.2(4) . . . . ?
N6 C32 C33 C34 -0.1(4) . . . . ?
N2 N3 C15 O7 165.4(3) . . . . ?
N2 N3 C15 O6 -17.4(6) . . . . ?
N4 N5 C42 O13 -168.1(4) . . . . ?
N4 N5 C42 O12 13.3(5) . . . . ?
N4 N5 C35 N6 95.5(3) . . . . ?
N4 N5 C35 C34 -152.6(3) . . . . ?
N4 N5 C35 C36 -28.7(4) . . . . ?
C1 C6 C5 C4 -0.2(6) . . . . ?
C1 C2 C3 C4 0.9(6) . . . . ?
C1 C7 C8 C10 -168.5(3) . . . . ?
C21 O2 C22 C23 69.5(5) . . . . ?
C21 O2 C22 C24 -175.4(4) . . . . ?
C21 O2 C22 C25 -58.2(5) . . . . ?
C21 N1 C7 C1 -46.1(4) . . . . ?
C21 N1 C7 C8 142.6(3) . . . . ?
C21 N1 C11 N2 -22.2(4) . . . . ?
C21 N1 C11 C10 -141.6(3) . . . . ?
C21 N1 C11 C12 102.2(3) . . . . ?
N5 N4 C39 O8 169.1(3) . . . . ?
N5 N4 C39 O9 -12.1(8) . . . . ?
C00L O11 C01O C01H 179.9(5) . . . . ?
C00L O11 C01O C01J 64.6(6) . . . . ?
C00L O11 C01O C01N -61.1(5) . . . . ?
C00L N6 C32 C26 -44.3(4) . . . . ?
C00L N6 C32 C33 143.8(3) . . . . ?
C00L N6 C35 N5 -23.2(4) . . . . ?
C00L N6 C35 C34 -141.6(3) . . . . ?
C00L N6 C35 C36 101.6(3) . . . . ?
C6 C1 C2 C3 0.2(5) . . . . ?
C6 C1 C7 N1 157.0(3) . . . . ?
C6 C1 C7 C8 -33.2(5) . . . . ?
C2 C1 C6 C5 -0.6(5) . . . . ?
C2 C1 C7 N1 -27.4(4) . . . . ?
C2 C1 C7 C8 142.4(4) . . . . ?
C2 C3 C4 C5 -1.7(6) . . . . ?
C26 C32 C33 C34 -171.6(3) . . . . ?
C26 C31 C30 C29 0.6(7) . . . . ?
C26 C27 C28 C29 1.6(8) . . . . ?
C3 C4 C5 C6 1.3(6) . . . . ?
C18 O4 C19 C20 171.6(7) . . . . ?
C18 N2 C11 N1 -61.9(3) . . . . ?
C18 N2 C11 C10 50.5(4) . . . . ?
C18 N2 C11 C12 174.5(3) . . . . ?
C7 N1 C21 O2 -4.0(4) . . . . ?
C7 N1 C21 O3 176.4(3) . . . . ?
C7 N1 C11 N2 131.3(3) . . . . ?
C7 N1 C11 C10 12.0(3) . . . . ?
C7 N1 C11 C12 -104.2(3) . . . . ?
C7 C1 C6 C5 175.2(3) . . . . ?
C7 C1 C2 C3 -175.5(3) . . . . ?
C42 N5 C35 N6 -59.1(4) . . . . ?
C42 N5 C35 C34 52.8(4) . . . . ?
C42 N5 C35 C36 176.7(3) . . . . ?
C42 O12 C43 C44 -178.8(9) . . . . ?
C32 N6 C00L O11 -8.3(5) . . . . ?
C32 N6 C00L O10 173.1(3) . . . . ?
C32 N6 C35 N5 131.1(2) . . . . ?
C32 N6 C35 C34 12.7(3) . . . . ?
C32 N6 C35 C36 -104.1(3) . . . . ?
C32 C26 C31 C30 -176.1(4) . . . . ?
C32 C26 C27 C28 175.0(4) . . . . ?
C39 O8 C40 C41 171.2(7) . . . . ?
C39 N4 N5 C42 -81.2(5) . . . . ?
C39 N4 N5 C35 124.7(4) . . . . ?
C38 C36 C35 N6 49.4(4) . . . . ?
C38 C36 C35 N5 174.6(4) . . . . ?
C38 C36 C35 C34 -61.0(4) . . . . ?
C11 N1 C21 O2 145.3(3) . . . . ?
C11 N1 C21 O3 -34.3(4) . . . . ?
C11 N1 C7 C1 161.7(2) . . . . ?
C11 N1 C7 C8 -9.6(4) . . . . ?
C11 N2 C18 O5 -14.4(5) . . . . ?
C11 N2 C18 O4 165.8(3) . . . . ?
C11 C10 C8 C7 5.8(4) . . . . ?
C31 C26 C32 N6 -25.3(5) . . . . ?
C31 C26 C32 C33 145.4(4) . . . . ?
C31 C26 C27 C28 -1.5(6) . . . . ?
C35 N6 C00L O11 141.4(3) . . . . ?
C35 N6 C00L O10 -37.1(5) . . . . ?
C35 N6 C32 C26 163.2(3) . . . . ?
C35 N6 C32 C33 -8.7(3) . . . . ?
C35 N5 C42 O13 -13.4(6) . . . . ?
C35 N5 C42 O12 168.0(4) . . . . ?
C35 C34 C33 C32 8.5(4) . . . . ?
C15 N3 N2 C18 -75.9(4) . . . . ?
C15 N3 N2 C11 128.5(3) . . . . ?
C15 O7 C16 C17 163.3(7) . . . . ?
C14 C12 C11 N1 51.9(3) . . . . ?
C14 C12 C11 N2 176.9(3) . . . . ?
C14 C12 C11 C10 -58.0(4) . . . . ?
C27 C26 C32 N6 158.3(3) . . . . ?
C27 C26 C32 C33 -31.1(5) . . . . ?
C27 C26 C31 C30 0.4(6) . . . . ?
C27 C28 C29 C30 -0.5(8) . . . . ?
C13 C12 C11 N1 176.5(3) . . . . ?
C13 C12 C11 N2 -58.4(4) . . . . ?
C13 C12 C11 C10 66.7(4) . . . . ?
C33 C34 C35 N6 -12.5(3) . . . . ?
C33 C34 C35 N5 -131.5(3) . . . . ?
C33 C34 C35 C36 104.2(3) . . . . ?
C22 O2 C21 O3 -1.6(5) . . . . ?
C22 O2 C21 N1 178.7(3) . . . . ?
C8 C10 C11 N1 -10.5(3) . . . . ?
C8 C10 C11 N2 -130.0(3) . . . . ?
C8 C10 C11 C12 105.3(3) . . . . ?
C28 C29 C30 C31 -0.6(8) . . . . ?
C37 C36 C35 N6 172.7(3) . . . . ?
C37 C36 C35 N5 -62.1(4) . . . . ?
C37 C36 C35 C34 62.3(4) . . . . ?
C01O O11 C00L O10 -1.6(6) . . . . ?
C01O O11 C00L N6 179.9(4) . . . . ?
C16 O7 C15 N3 176.6(4) . . . . ?
C16 O7 C15 O6 -0.7(6) . . . . ?
C19 O4 C18 O5 -4.4(7) . . . . ?
C19 O4 C18 N2 175.3(5) . . . . ?
C40 O8 C39 N4 177.0(5) . . . . ?
C40 O8 C39 O9 -1.8(9) . . . . ?
C43 O12 C42 O13 0.1(8) . . . . ?
C43 O12 C42 N5 178.6(5) . . . . ?
